ZINC00002103 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.5245 -4.3288 -8.6782 C 0 0 0 0 0 0 3.1662 -3.6136 -8.5930 C 0 0 0 0 0 0 2.4431 -3.6375 -9.9434 C 0 0 0 0 0 0 2.3151 -4.2824 -7.6675 O 0 0 0 0 0 0 2.4879 -4.1027 -6.3106 C 0 0 0 0 0 0 3.4281 -3.2210 -5.7218 C 0 0 0 0 0 0 3.5214 -3.1085 -4.3203 C 0 0 0 0 0 0 2.6739 -3.8612 -3.4800 C 0 0 0 0 0 0 1.7459 -4.7520 -4.0650 C 0 0 0 0 0 0 1.6549 -4.8627 -5.4663 C 0 0 0 0 0 0 2.7934 -3.7347 -1.9882 C 0 0 0 0 0 0 3.8528 -3.4260 -1.4478 O 0 0 0 0 0 0 1.5900 -3.8406 -1.3029 N 0 0 0 0 0 0 1.3491 -3.4520 0.3420 S 0 0 0 0 0 0 2.2863 -4.2455 1.1501 O 0 0 0 0 0 0 -0.1006 -3.5574 0.5654 O 0 0 0 0 0 0 1.7966 -1.7172 0.4177 C 0 0 0 0 0 0 0.8476 -0.7393 0.0617 C 0 0 0 0 0 0 1.1985 0.6245 0.1127 C 0 0 0 0 0 0 2.4946 1.0034 0.5194 C 0 0 0 0 0 0 3.4404 0.0207 0.8774 C 0 0 0 0 0 0 3.0900 -1.3431 0.8298 C 0 0 0 0 0 0 2.8278 2.2981 0.5645 N 0 0 0 0 0 0 5.0483 -4.3242 -7.7230 H 0 0 0 0 0 0 4.3991 -5.3702 -8.9755 H 0 0 0 0 0 0 5.1746 -3.8492 -9.4100 H 0 0 0 0 0 0 3.2987 -2.5669 -8.3184 H 0 0 0 0 0 0 1.4790 -3.1330 -9.8754 H 0 0 0 0 0 0 3.0272 -3.1341 -10.7140 H 0 0 0 0 0 0 2.2588 -4.6598 -10.2748 H 0 0 0 0 0 0 4.0969 -2.6219 -6.3197 H 0 0 0 0 0 0 4.2501 -2.4372 -3.8867 H 0 0 0 0 0 0 1.1061 -5.3675 -3.4489 H 0 0 0 0 0 0 0.9418 -5.5458 -5.9053 H 0 0 0 0 0 0 0.7131 -3.8469 -1.8120 H 0 0 0 0 0 0 -0.1443 -1.0394 -0.2423 H 0 0 0 0 0 0 0.4666 1.3705 -0.1612 H 0 0 0 0 0 0 4.4374 0.2984 1.1873 H 0 0 0 0 0 0 3.8081 -2.1063 1.0943 H 0 0 0 0 0 0 2.1386 3.0238 0.4283 H 0 0 0 0 0 0 3.7109 2.5967 0.9539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00002103 > -33.1227 > 8.92737e-05 > 1 > ZINC00002103-0 $$$$ ZINC00002112 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.7668 5.8906 3.0589 C 0 0 0 0 0 0 0.6931 4.8594 2.8863 C 0 0 0 0 0 0 0.4037 4.0629 1.7452 C 0 0 0 0 0 0 -0.6544 3.2933 2.1376 C 0 0 0 0 0 0 -0.9665 3.6479 3.4410 N 0 0 0 0 0 0 -0.1232 4.6024 3.8935 N 0 0 0 0 0 0 -1.9866 3.1544 4.2907 C 0 0 0 0 0 0 -3.3106 3.0113 3.8181 C 0 0 0 0 0 0 -4.3170 2.5126 4.6686 C 0 0 0 0 0 0 -4.0070 2.1618 5.9969 C 0 0 0 0 0 0 -2.6922 2.3165 6.4775 C 0 0 0 0 0 0 -1.6854 2.8151 5.6275 C 0 0 0 0 0 0 -1.3617 2.2973 1.4804 N 0 0 0 0 0 0 -1.6630 2.2642 -0.2047 S 0 0 0 0 0 0 -2.7089 1.2461 -0.3748 O 0 0 0 0 0 0 -0.3479 2.1423 -0.8502 O 0 0 0 0 0 0 -2.3555 3.8849 -0.5251 C 0 0 0 0 0 0 -3.7116 4.1254 -0.2330 C 0 0 0 0 0 0 -4.2565 5.4054 -0.4563 C 0 0 0 0 0 0 -3.4432 6.4367 -0.9699 C 0 0 0 0 0 0 -2.0860 6.1900 -1.2627 C 0 0 0 0 0 0 -1.5396 4.9104 -1.0403 C 0 0 0 0 0 0 -3.9606 7.6520 -1.1801 N 0 0 0 0 0 0 2.4367 5.6233 3.8762 H 0 0 0 0 0 0 2.3677 5.9921 2.1554 H 0 0 0 0 0 0 1.3376 6.8666 3.2859 H 0 0 0 0 0 0 0.9115 4.0393 0.7924 H 0 0 0 0 0 0 -3.5634 3.2985 2.8083 H 0 0 0 0 0 0 -5.3290 2.4057 4.3052 H 0 0 0 0 0 0 -4.7793 1.7818 6.6506 H 0 0 0 0 0 0 -2.4544 2.0564 7.4989 H 0 0 0 0 0 0 -0.6774 2.9384 5.9976 H 0 0 0 0 0 0 -2.0090 1.7493 2.0228 H 0 0 0 0 0 0 -4.3248 3.3265 0.1570 H 0 0 0 0 0 0 -5.2979 5.5848 -0.2313 H 0 0 0 0 0 0 -1.4551 6.9734 -1.6570 H 0 0 0 0 0 0 -0.5013 4.7104 -1.2600 H 0 0 0 0 0 0 -3.4141 8.4019 -1.5795 H 0 0 0 0 0 0 -4.9368 7.8524 -1.0141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 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 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00002112 > -25.3624 > 9.64792e-05 > 1 > ZINC00002112-1 $$$$ ZINC00006108 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 11.0917 7.3016 -0.3056 C 0 0 0 0 0 0 9.9647 7.0721 0.5065 C 0 0 0 0 0 0 9.4824 5.7616 0.6897 C 0 0 0 0 0 0 10.1231 4.6726 0.0571 C 0 0 0 0 0 0 11.2565 4.9082 -0.7498 C 0 0 0 0 0 0 11.7384 6.2192 -0.9322 C 0 0 0 0 0 0 9.6128 3.2543 0.2482 C 0 0 0 0 0 0 8.1639 3.1805 0.1996 N 0 0 0 0 0 0 7.4415 2.0907 0.4709 C 0 0 0 0 0 0 7.9440 1.0127 0.7886 O 0 0 0 0 0 0 5.9492 2.2920 0.3516 C 0 0 0 0 0 0 5.0589 1.2670 0.5462 N 0 0 0 0 0 0 3.9178 1.9215 0.3447 C 0 0 0 0 0 0 2.5686 1.3560 0.4132 C 0 0 0 0 0 0 1.5332 2.1889 0.1683 C 0 0 0 0 0 0 1.7505 3.5394 -0.1278 N 0 0 0 0 0 0 0.9607 4.1388 -0.3063 H 0 0 0 0 0 0 2.9771 4.0860 -0.1933 C 0 0 0 0 0 0 3.1733 5.2703 -0.4525 O 0 0 0 0 0 0 4.1116 3.2175 0.0567 N 0 0 0 0 0 0 5.4387 3.4917 0.0542 N 0 0 0 0 0 0 0.0776 1.7513 0.1673 C 0 0 0 0 0 0 -0.0548 0.2209 0.0689 C 0 0 0 0 0 0 0.9185 -0.4877 1.0249 C 0 0 0 0 0 0 2.3853 -0.1232 0.7207 C 0 0 0 0 0 0 11.4613 8.3072 -0.4457 H 0 0 0 0 0 0 9.4704 7.9020 0.9910 H 0 0 0 0 0 0 8.6222 5.5995 1.3235 H 0 0 0 0 0 0 11.7611 4.0851 -1.2353 H 0 0 0 0 0 0 12.6048 6.3948 -1.5534 H 0 0 0 0 0 0 9.9686 2.8822 1.2108 H 0 0 0 0 0 0 10.0271 2.5972 -0.5185 H 0 0 0 0 0 0 7.6327 3.9997 -0.0635 H 0 0 0 0 0 0 -0.4694 2.2321 -0.6449 H 0 0 0 0 0 0 -0.3752 2.0906 1.1002 H 0 0 0 0 0 0 -1.0813 -0.0785 0.2840 H 0 0 0 0 0 0 0.1498 -0.0993 -0.9540 H 0 0 0 0 0 0 0.6798 -0.2048 2.0514 H 0 0 0 0 0 0 0.7869 -1.5692 0.9698 H 0 0 0 0 0 0 3.0074 -0.3914 1.5759 H 0 0 0 0 0 0 2.7592 -0.6946 -0.1296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00006108 > 18.0845 > 0.000128729 > 1 > ZINC00006108-2 $$$$ ZINC00011462 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2973 3.1496 1.6955 C 0 0 0 0 0 0 1.1055 2.8580 0.7983 C 0 0 0 0 0 0 0.0404 3.7822 0.7540 C 0 0 0 0 0 0 -1.0787 3.5437 -0.0629 C 0 0 0 0 0 0 -1.1382 2.3778 -0.8471 C 0 0 0 0 0 0 -0.0797 1.4514 -0.8105 C 0 0 0 0 0 0 1.0472 1.6761 0.0181 C 0 0 0 0 0 0 2.1521 0.7826 0.0756 N 0 0 0 0 0 0 2.2352 -0.5067 -0.2919 C 0 0 0 0 0 0 1.2913 -1.1971 -0.6714 O 0 0 0 0 0 0 3.5911 -1.1198 -0.0960 C 0 0 0 0 0 0 4.7763 -0.3686 -0.3396 C 0 0 0 0 0 0 6.0546 -0.9477 -0.1670 C 0 0 0 0 0 0 6.1223 -2.2908 0.2424 C 0 0 0 0 0 0 4.9666 -3.0272 0.4628 C 0 0 0 0 0 0 3.6862 -2.4765 0.2990 C 0 0 0 0 0 0 5.3163 -4.3210 0.8448 N 0 0 0 0 0 0 6.6452 -4.4591 0.8832 C 0 0 0 0 0 0 7.2402 -5.4888 1.1895 O 0 0 0 0 0 0 7.3523 -3.1402 0.4904 C 0 0 0 0 0 0 8.1923 -3.3223 -0.7859 C 0 0 0 0 0 0 8.1996 -2.5985 1.6549 C 0 0 0 0 0 0 -2.0966 4.4493 -0.0898 O 0 0 0 0 0 0 3.2043 3.2660 1.1020 H 0 0 0 0 0 0 2.1507 4.0693 2.2630 H 0 0 0 0 0 0 2.4452 2.3401 2.4111 H 0 0 0 0 0 0 0.0730 4.6836 1.3487 H 0 0 0 0 0 0 -1.9873 2.1813 -1.4844 H 0 0 0 0 0 0 -0.1538 0.5748 -1.4363 H 0 0 0 0 0 0 2.9896 1.1493 0.4945 H 0 0 0 0 0 0 4.7154 0.6560 -0.6781 H 0 0 0 0 0 0 6.9548 -0.3800 -0.3530 H 0 0 0 0 0 0 2.7954 -3.0659 0.4678 H 0 0 0 0 0 0 4.6538 -5.0496 1.0562 H 0 0 0 0 0 0 8.5670 -2.3676 -1.1539 H 0 0 0 0 0 0 9.0508 -3.9690 -0.6009 H 0 0 0 0 0 0 7.6062 -3.7779 -1.5852 H 0 0 0 0 0 0 7.6194 -2.5453 2.5770 H 0 0 0 0 0 0 9.0590 -3.2422 1.8461 H 0 0 0 0 0 0 8.5738 -1.5977 1.4408 H 0 0 0 0 0 0 -2.8134 4.1979 -0.6511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 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 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00011462 > 3.00291 > 0.000159629 > 1 > ZINC00011462-3 $$$$ ZINC00011880 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.0785 9.4868 1.0887 C 0 0 0 0 0 0 -7.4057 8.1935 0.3184 C 0 0 0 0 0 0 -6.4119 7.0304 0.6736 C 0 0 1 0 0 0 -6.6199 6.6846 1.6879 H 0 0 0 0 0 0 -6.4989 5.8074 -0.2860 C 0 0 1 0 0 0 -7.3102 5.1622 0.0575 H 0 0 0 0 0 0 -6.8572 6.2629 -1.6560 C 0 0 0 0 0 0 -7.2584 7.5318 -1.9541 C 0 0 0 0 0 0 -7.5237 7.7558 -3.3331 C 0 0 0 0 0 0 -7.3366 6.6178 -4.0778 C 0 0 0 0 0 0 -6.8228 5.2685 -3.0893 S 0 0 0 0 0 0 -7.3881 8.5486 -1.0726 O 0 0 0 0 0 0 -5.2617 5.0299 -0.3103 N 0 0 0 0 0 0 -4.8733 4.1882 0.6508 C 0 0 0 0 0 0 -5.5191 4.0104 1.6801 O 0 0 0 0 0 0 -3.6098 3.4238 0.3771 C 0 0 0 0 0 0 -3.4478 2.1274 0.9105 C 0 0 0 0 0 0 -2.2629 1.4005 0.6791 C 0 0 0 0 0 0 -1.2110 1.9597 -0.0825 C 0 0 0 0 0 0 -1.3702 3.2653 -0.6026 C 0 0 0 0 0 0 -2.5547 3.9942 -0.3726 C 0 0 0 0 0 0 0.0315 1.1976 -0.3258 N 0 3 0 0 0 0 0.1220 0.0697 0.1485 O 0 0 0 0 0 0 0.9141 1.7279 -0.9932 O 0 5 0 0 0 0 -5.0784 7.5167 0.7223 O 0 0 0 0 0 0 -8.8538 7.7788 0.6500 C 0 0 0 0 0 0 -7.8147 10.2651 0.8886 H 0 0 0 0 0 0 -7.0558 9.3133 2.1645 H 0 0 0 0 0 0 -6.1064 9.8858 0.7975 H 0 0 0 0 0 0 -7.8371 8.7168 -3.7150 H 0 0 0 0 0 0 -7.4672 6.4893 -5.1428 H 0 0 0 0 0 0 -4.6983 5.1070 -1.1414 H 0 0 0 0 0 0 -4.2391 1.6866 1.5020 H 0 0 0 0 0 0 -2.1614 0.4073 1.0934 H 0 0 0 0 0 0 -0.5740 3.7153 -1.1790 H 0 0 0 0 0 0 -2.6352 4.9961 -0.7699 H 0 0 0 0 0 0 -4.5312 6.7971 0.9938 H 0 0 0 0 0 0 -9.1635 6.8959 0.0911 H 0 0 0 0 0 0 -8.9688 7.5544 1.7107 H 0 0 0 0 0 0 -9.5554 8.5763 0.4041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 13 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00011880 > 3_R_25_2_5_4 > 5_S_13_7_3_6 > -1.75033 > 6.64501e-05 > 1 > 3_R_25_2_5_4 > 5_S_13_7_3_6 > 3_R_25_2_5_4 > 5_S_13_7_3_6 > ZINC00011880-4 $$$$ ZINC00013885 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.9127 0.0358 0.6975 C 0 0 0 0 0 0 -0.2934 0.5783 0.8440 N 0 0 0 0 0 0 -0.1477 1.7598 0.1339 C 0 0 0 0 0 0 1.1563 1.8806 -0.4160 C 0 0 0 0 0 0 1.8256 0.7205 -0.0225 N 0 0 0 0 0 0 3.1958 0.3069 -0.2957 C 0 0 1 0 0 0 3.3846 -0.6420 0.2086 H 0 0 0 0 0 0 3.5032 0.1693 -1.8101 C 0 0 0 0 0 0 4.7606 1.0286 -2.0973 C 0 0 2 0 0 0 5.5999 0.3786 -2.3493 H 0 0 0 0 0 0 5.0554 1.6789 -0.7704 C 0 0 0 0 0 0 4.2210 1.2957 0.1932 C 0 0 0 0 0 0 4.5517 2.0599 -3.2178 C 0 0 0 0 0 0 5.7578 2.7590 -3.4533 O 0 0 0 0 0 0 1.6215 2.9196 -1.1685 N 0 0 0 0 0 0 0.6868 3.8420 -1.3353 C 0 0 0 0 0 0 -0.5603 3.8805 -0.8910 N 0 0 0 0 0 0 -1.0091 2.8428 -0.1494 C 0 0 0 0 0 0 -2.6813 2.9094 0.4335 S 0 0 0 0 0 0 -3.4464 4.4342 -0.1936 C 0 0 2 0 0 0 -2.7332 5.2483 -0.0594 H 0 0 0 0 0 0 -4.7173 4.7504 0.6239 C 0 0 0 0 0 0 -5.5948 5.8118 -0.0561 C 0 0 0 0 0 0 -6.0494 5.3471 -1.4512 C 0 0 0 0 0 0 -4.9100 4.7276 -2.2393 C 0 0 0 0 0 0 -3.7491 4.3406 -1.6824 C 0 0 0 0 0 0 1.0657 4.9115 -2.0769 N 0 0 0 0 0 0 1.1462 -0.9215 1.1432 H 0 0 0 0 0 0 3.6842 -0.8732 -2.0748 H 0 0 0 0 0 0 2.6626 0.5004 -2.4217 H 0 0 0 0 0 0 5.8703 2.3792 -0.6541 H 0 0 0 0 0 0 4.2595 1.6370 1.2177 H 0 0 0 0 0 0 4.2437 1.5628 -4.1387 H 0 0 0 0 0 0 3.7639 2.7670 -2.9528 H 0 0 0 0 0 0 5.6074 3.4041 -4.1282 H 0 0 0 0 0 0 -5.3062 3.8406 0.7508 H 0 0 0 0 0 0 -4.4395 5.0755 1.6271 H 0 0 0 0 0 0 -5.0280 6.7395 -0.1464 H 0 0 0 0 0 0 -6.4634 6.0398 0.5626 H 0 0 0 0 0 0 -6.4587 6.1901 -2.0089 H 0 0 0 0 0 0 -6.8453 4.6064 -1.3647 H 0 0 0 0 0 0 -5.0630 4.6017 -3.3014 H 0 0 0 0 0 0 -2.9714 3.9243 -2.3064 H 0 0 0 0 0 0 2.0549 5.0475 -2.2078 H 0 0 0 0 0 0 0.4752 5.7265 -2.0337 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00013885 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > -47.1937 > 6.50691e-05 > 1 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > 6_S_5_12_8_7 > 9_R_13_11_8_10 > 20_R_19_26_22_21 > ZINC00013885-5 $$$$ ZINC00013886 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.9558 2.9407 2.0863 C 0 0 0 0 0 0 1.2298 4.0205 2.7701 N 0 0 0 0 0 0 1.7204 4.8968 1.8099 C 0 0 0 0 0 0 2.2040 6.2268 1.8504 C 0 0 0 0 0 0 2.6227 6.7955 0.6925 N 0 0 0 0 0 0 2.5645 6.0947 -0.4380 C 0 0 0 0 0 0 2.1447 4.8498 -0.6397 N 0 0 0 0 0 0 1.7230 4.2845 0.5275 C 0 0 0 0 0 0 1.2135 3.0133 0.7324 N 0 0 0 0 0 0 1.0281 1.9666 -0.2599 C 0 0 1 0 0 0 1.0284 2.4180 -1.2538 H 0 0 0 0 0 0 2.1172 0.8679 -0.1604 C 0 0 0 0 0 0 1.3886 -0.4811 0.0653 C 0 0 2 0 0 0 1.5409 -1.1296 -0.7991 H 0 0 0 0 0 0 -0.0674 -0.0934 0.1028 C 0 0 0 0 0 0 -0.2621 1.2110 -0.0780 C 0 0 0 0 0 0 1.8401 -1.2112 1.3407 C 0 0 0 0 0 0 1.1141 -2.4147 1.4849 O 0 0 0 0 0 0 2.9995 6.7450 -1.5506 N 0 0 0 0 0 0 2.2492 6.9146 3.0076 N 0 0 0 0 0 0 2.6753 8.2954 3.1684 C 0 0 2 0 0 0 3.5875 8.4621 2.5923 H 0 0 0 0 0 0 2.9073 8.6729 4.6524 C 0 0 0 0 0 0 2.1434 9.9927 4.9018 C 0 0 0 0 0 0 1.3618 10.2021 3.6340 C 0 0 0 0 0 0 1.6433 9.2894 2.7070 C 0 0 0 0 0 0 0.5550 2.0501 2.5516 H 0 0 0 0 0 0 2.8268 1.0768 0.6417 H 0 0 0 0 0 0 2.6997 0.8333 -1.0821 H 0 0 0 0 0 0 -0.8446 -0.8307 0.2473 H 0 0 0 0 0 0 -1.2255 1.7002 -0.1056 H 0 0 0 0 0 0 2.9053 -1.4413 1.2859 H 0 0 0 0 0 0 1.6873 -0.5864 2.2220 H 0 0 0 0 0 0 1.4433 -2.8866 2.2357 H 0 0 0 0 0 0 3.4931 7.6154 -1.4323 H 0 0 0 0 0 0 3.1432 6.2089 -2.3914 H 0 0 0 0 0 0 1.8993 6.4727 3.8454 H 0 0 0 0 0 0 2.5241 7.9030 5.3234 H 0 0 0 0 0 0 3.9708 8.7816 4.8698 H 0 0 0 0 0 0 1.4759 9.9209 5.7611 H 0 0 0 0 0 0 2.8246 10.8300 5.0577 H 0 0 0 0 0 0 0.6669 11.0202 3.5111 H 0 0 0 0 0 0 1.2177 9.2539 1.7136 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 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 20 1 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 8 9 1 0 0 0 9 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 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 15 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 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00013886 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > 21_R_20_26_23_22 > -3.36725 > 0.000100928 > 1 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > 21_R_20_26_23_22 > 10_S_9_16_12_11 > 13_R_17_15_12_14 > 21_R_20_26_23_22 > ZINC00013886-6 $$$$ ZINC00015788 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5071 1.2138 0.5753 C 0 0 0 0 0 0 -0.5460 1.8231 1.3898 N 0 0 0 0 0 0 -1.8951 1.5651 1.1342 C 0 0 0 0 0 0 -2.1984 1.3992 -0.2215 N 0 0 0 0 0 0 -1.4694 1.4881 -0.9062 H 0 0 0 0 0 0 -3.4346 1.1449 -0.6967 C 0 0 0 0 0 0 -3.6297 1.0083 -1.9016 O 0 0 0 0 0 0 -4.4734 1.0553 0.3247 C 0 0 0 0 0 0 -4.1421 1.2311 1.6224 C 0 0 0 0 0 0 -2.8309 1.4942 2.0288 N 0 0 0 0 0 0 -0.1400 2.4063 2.6772 C 0 0 0 0 0 0 1.1005 3.3205 2.5887 C 0 0 0 0 0 0 1.4476 3.8815 3.9791 C 0 0 0 0 0 0 1.7167 2.8013 4.9325 N 0 0 0 0 0 0 0.4980 2.0019 5.0946 C 0 0 0 0 0 0 0.0744 1.3409 3.7713 C 0 0 0 0 0 0 2.9295 2.4959 5.5445 C 0 0 0 0 0 0 3.9879 3.2966 5.3586 N 0 0 0 0 0 0 3.9755 4.1353 4.8097 H 0 0 0 0 0 0 5.0376 2.7478 6.0721 C 0 0 0 0 0 0 6.3806 3.1096 6.2754 C 0 0 0 0 0 0 7.1873 2.2894 7.0883 C 0 0 0 0 0 0 6.6522 1.1295 7.6843 C 0 0 0 0 0 0 5.3023 0.7741 7.4750 C 0 0 0 0 0 0 4.4727 1.5795 6.6643 C 0 0 0 0 0 0 3.1389 1.4361 6.3181 N 0 0 0 0 0 0 7.4616 0.3603 8.4643 O 0 0 0 0 0 0 0.1540 0.3212 0.0566 H 0 0 0 0 0 0 1.3540 0.8984 1.1843 H 0 0 0 0 0 0 0.8680 1.9233 -0.1697 H 0 0 0 0 0 0 -5.4937 0.8524 0.0354 H 0 0 0 0 0 0 -4.8816 1.1742 2.4075 H 0 0 0 0 0 0 -0.9595 3.0451 3.0136 H 0 0 0 0 0 0 1.9678 2.7834 2.2055 H 0 0 0 0 0 0 0.9074 4.1407 1.8964 H 0 0 0 0 0 0 0.6240 4.4924 4.3524 H 0 0 0 0 0 0 2.3022 4.5515 3.8972 H 0 0 0 0 0 0 -0.3048 2.6375 5.4706 H 0 0 0 0 0 0 0.6461 1.2313 5.8522 H 0 0 0 0 0 0 -0.8410 0.7690 3.9279 H 0 0 0 0 0 0 0.8376 0.6243 3.4670 H 0 0 0 0 0 0 6.7950 3.9966 5.8222 H 0 0 0 0 0 0 8.2241 2.5462 7.2605 H 0 0 0 0 0 0 4.8704 -0.1072 7.9198 H 0 0 0 0 0 0 7.0457 -0.3987 8.8427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 M END > ZINC00015788 > -46.8565 > 8.6397e-05 > 1 > ZINC00015788-7 $$$$ ZINC00015788 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.8501 1.8716 0.0528 C 0 0 0 0 0 0 3.4537 2.2428 -0.1850 N 0 0 0 0 0 0 2.4110 1.3597 0.1109 C 0 0 0 0 0 0 2.7235 0.0110 -0.0879 N 0 0 0 0 0 0 3.6295 -0.2480 -0.4356 H 0 0 0 0 0 0 1.8666 -1.0065 0.1339 C 0 0 0 0 0 0 2.2111 -2.1685 -0.0592 O 0 0 0 0 0 0 0.5462 -0.5995 0.6038 C 0 0 0 0 0 0 0.2802 0.7141 0.7739 C 0 0 0 0 0 0 1.2305 1.7079 0.5189 N 0 0 0 0 0 0 3.1564 3.6607 -0.4330 C 0 0 0 0 0 0 4.1396 4.3561 -1.3950 C 0 0 0 0 0 0 3.7080 5.8129 -1.6452 C 0 0 0 0 0 0 3.5783 6.5691 -0.3911 N 0 0 0 0 0 0 2.6564 5.9336 0.5621 C 0 0 0 0 0 0 3.0529 4.4789 0.8672 C 0 0 0 0 0 0 4.1440 7.7794 -0.1843 C 0 0 0 0 0 0 4.9027 8.4542 -1.0853 N 0 0 0 0 0 0 5.1169 8.1174 -2.0131 H 0 0 0 0 0 0 5.3076 9.6597 -0.5121 C 0 0 0 0 0 0 6.0875 10.7011 -1.0095 C 0 0 0 0 0 0 6.3078 11.7972 -0.1465 C 0 0 0 0 0 0 5.7617 11.8291 1.1551 C 0 0 0 0 0 0 4.9741 10.7692 1.6472 C 0 0 0 0 0 0 4.7606 9.6927 0.7915 C 0 0 0 0 0 0 5.9827 12.8916 1.9755 O 0 0 0 0 0 0 5.3277 1.5727 -0.8808 H 0 0 0 0 0 0 5.4169 2.6981 0.4801 H 0 0 0 0 0 0 4.9375 1.0444 0.7593 H 0 0 0 0 0 0 -0.2041 -1.3492 0.8076 H 0 0 0 0 0 0 -0.6862 1.0525 1.1178 H 0 0 0 0 0 0 2.1781 3.6967 -0.9180 H 0 0 0 0 0 0 5.1544 4.3510 -0.9976 H 0 0 0 0 0 0 4.1730 3.8149 -2.3420 H 0 0 0 0 0 0 2.7443 5.8220 -2.1586 H 0 0 0 0 0 0 4.4185 6.2751 -2.3294 H 0 0 0 0 0 0 1.6511 5.9490 0.1361 H 0 0 0 0 0 0 2.5902 6.4822 1.5008 H 0 0 0 0 0 0 2.3105 4.0372 1.5339 H 0 0 0 0 0 0 4.0001 4.4543 1.4068 H 0 0 0 0 0 0 6.5142 10.6953 -2.0034 H 0 0 0 0 0 0 6.9094 12.6251 -0.5001 H 0 0 0 0 0 0 4.5684 10.8213 2.6483 H 0 0 0 0 0 0 6.5107 13.5972 1.6281 H 0 0 0 0 0 0 4.0447 8.5062 0.9571 N 0 3 0 0 0 0 3.5325 8.2135 1.7776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 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 11 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 45 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 45 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00015788 > 5.62978 > 5.74338e-05 > 1 > ZINC00015788-8 $$$$ ZINC00016242 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -8.3986 3.2569 -0.4464 C 0 0 0 0 0 0 -7.2871 3.9706 0.1812 N 0 0 0 0 0 0 -6.0139 3.2506 0.1358 C 0 0 0 0 0 0 -5.1669 3.6299 -1.0916 C 0 0 0 0 0 0 -3.7989 2.9821 -1.0356 C 0 0 0 0 0 0 -3.6423 1.6205 -1.3673 C 0 0 0 0 0 0 -2.3768 1.0099 -1.2730 C 0 0 0 0 0 0 -1.2541 1.7494 -0.8450 C 0 0 0 0 0 0 -1.4113 3.1195 -0.5399 C 0 0 0 0 0 0 -2.6753 3.7316 -0.6309 C 0 0 0 0 0 0 -0.0652 1.1257 -0.7476 N 0 0 0 0 0 0 1.3064 1.5189 0.2167 S 0 0 0 0 0 0 0.8145 2.2986 1.3596 O 0 0 0 0 0 0 2.0145 0.2479 0.4005 O 0 0 0 0 0 0 2.2843 2.5926 -0.8762 C 0 0 0 0 0 0 -7.4366 5.1949 0.7571 C 0 0 0 0 0 0 -6.3560 5.9577 1.2703 C 0 0 0 0 0 0 -6.5942 7.2191 1.8548 C 0 0 0 0 0 0 -7.9124 7.7067 1.9171 C 0 0 0 0 0 0 -8.9589 6.9227 1.3977 C 0 0 0 0 0 0 -5.5800 7.9508 2.3435 N 0 0 0 0 0 0 -9.1092 2.9191 0.3092 H 0 0 0 0 0 0 -8.9237 3.9035 -1.1508 H 0 0 0 0 0 0 -8.0637 2.3810 -1.0038 H 0 0 0 0 0 0 -6.1936 2.1743 0.1363 H 0 0 0 0 0 0 -5.4524 3.4348 1.0522 H 0 0 0 0 0 0 -5.0447 4.7115 -1.1623 H 0 0 0 0 0 0 -5.6666 3.3199 -2.0109 H 0 0 0 0 0 0 -4.4881 1.0300 -1.6891 H 0 0 0 0 0 0 -2.2797 -0.0371 -1.5232 H 0 0 0 0 0 0 -0.5688 3.7136 -0.2181 H 0 0 0 0 0 0 -2.7663 4.7783 -0.3806 H 0 0 0 0 0 0 -0.0800 0.1400 -0.9593 H 0 0 0 0 0 0 1.7090 3.4789 -1.1283 H 0 0 0 0 0 0 3.1908 2.8788 -0.3456 H 0 0 0 0 0 0 2.5494 2.0397 -1.7746 H 0 0 0 0 0 0 -5.3415 5.5943 1.2194 H 0 0 0 0 0 0 -8.1335 8.6708 2.3569 H 0 0 0 0 0 0 -9.9985 7.2290 1.4116 H 0 0 0 0 0 0 -4.6265 7.6163 2.3856 H 0 0 0 0 0 0 -5.7341 8.8407 2.8005 H 0 0 0 0 0 0 -8.6841 5.7177 0.8470 N 0 3 0 0 0 0 -9.4719 5.1753 0.4857 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 16 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 4 27 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 20 42 2 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00016242 > -24.342 > 8.75591e-05 > 1 > ZINC00016242-9 $$$$ ZINC00017176 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3597 1.8608 0.2131 C 0 0 0 0 0 0 -0.5401 1.8853 1.4555 C 0 0 0 0 0 0 -1.9394 1.3148 1.1890 C 0 0 0 0 0 0 -2.9512 1.3736 2.7065 S 0 0 0 0 0 0 -2.3663 0.4586 3.6942 O 0 0 0 0 0 0 -3.2065 2.7798 3.0359 O 0 0 0 0 0 0 -4.4355 0.7117 2.1855 N 0 0 1 0 0 0 -4.7266 -0.7078 2.4001 C 0 0 1 0 0 0 -3.8303 -1.2875 2.1704 H 0 0 0 0 0 0 -5.1211 -1.0430 3.8605 C 0 0 0 0 0 0 -6.1492 -2.1290 3.6888 C 0 0 0 0 0 0 -6.6762 -2.9637 4.6886 C 0 0 0 0 0 0 -7.6403 -3.9287 4.3206 C 0 0 0 0 0 0 -8.0628 -4.0451 2.9672 C 0 0 0 0 0 0 -7.5170 -3.1898 1.9719 C 0 0 0 0 0 0 -6.5586 -2.2391 2.3649 C 0 0 0 0 0 0 -5.8562 -1.2395 1.4855 C 0 0 0 0 0 0 -9.0797 -5.0692 2.5837 C 0 0 0 0 0 0 -9.6448 -6.0377 3.5247 C 0 0 0 0 0 0 -10.5698 -6.9293 3.0948 C 0 0 0 0 0 0 -11.0228 -6.9528 1.7080 C 0 0 0 0 0 0 -11.8550 -7.7262 1.2500 O 0 0 0 0 0 0 -10.4258 -6.0170 0.9419 N 0 0 0 0 0 0 -10.6873 -5.9716 -0.0306 H 0 0 0 0 0 0 -9.4820 -5.0948 1.3497 N 0 0 0 0 0 0 0.5059 0.8439 -0.1522 H 0 0 0 0 0 0 1.3434 2.2732 0.4406 H 0 0 0 0 0 0 -0.0657 2.4532 -0.5976 H 0 0 0 0 0 0 -0.0671 1.3200 2.2603 H 0 0 0 0 0 0 -0.6315 2.9097 1.8203 H 0 0 0 0 0 0 -2.4631 1.8880 0.4265 H 0 0 0 0 0 0 -1.8890 0.2755 0.8715 H 0 0 0 0 0 0 -5.2074 1.3590 2.3411 H 0 0 0 0 0 0 -4.2692 -1.3843 4.4507 H 0 0 0 0 0 0 -5.5790 -0.1943 4.3699 H 0 0 0 0 0 0 -6.3523 -2.8700 5.7154 H 0 0 0 0 0 0 -8.0377 -4.5585 5.0996 H 0 0 0 0 0 0 -7.8148 -3.2520 0.9351 H 0 0 0 0 0 0 -6.5631 -0.4575 1.2057 H 0 0 0 0 0 0 -5.4694 -1.7033 0.5774 H 0 0 0 0 0 0 -9.3389 -6.0652 4.5563 H 0 0 0 0 0 0 -10.9882 -7.6475 3.7839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00017176 > 8_S_7_17_10_9 > -6.53292 > 6.17286e-05 > 1 > 7_R_4_8_33 > 8_S_7_17_10_9 > 7_R_4_8_33 > 8_S_7_17_10_9 > ZINC00017176-10 $$$$ ZINC00017176 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3930 1.7595 0.2368 C 0 0 0 0 0 0 -0.5342 1.8418 1.4565 C 0 0 0 0 0 0 -1.9299 1.2657 1.1837 C 0 0 0 0 0 0 -2.9754 1.3945 2.6738 S 0 0 0 0 0 0 -2.4167 0.5217 3.7137 O 0 0 0 0 0 0 -3.2306 2.8150 2.9356 O 0 0 0 0 0 0 -4.4498 0.7156 2.1476 N 0 0 1 0 0 0 -4.7515 -0.6929 2.4131 C 0 0 1 0 0 0 -3.8515 -1.2840 2.2326 H 0 0 0 0 0 0 -5.1871 -0.9653 3.8751 C 0 0 0 0 0 0 -6.2140 -2.0546 3.7195 C 0 0 0 0 0 0 -6.7793 -2.8439 4.7329 C 0 0 0 0 0 0 -7.7377 -3.8150 4.3664 C 0 0 0 0 0 0 -8.1316 -4.0014 3.0125 C 0 0 0 0 0 0 -7.5384 -3.1826 2.0166 C 0 0 0 0 0 0 -6.5859 -2.2198 2.3921 C 0 0 0 0 0 0 -5.8572 -1.2605 1.4905 C 0 0 0 0 0 0 -9.1283 -5.0332 2.6461 C 0 0 0 0 0 0 -9.2828 -6.2362 3.3705 C 0 0 0 0 0 0 -10.2612 -7.1509 2.9380 C 0 0 0 0 0 0 -11.0221 -6.8028 1.8057 C 0 0 0 0 0 0 -11.9792 -7.6516 1.3460 O 0 0 0 0 0 0 -10.8311 -5.6396 1.1482 N 0 0 0 0 0 0 -12.0556 -8.4348 1.8621 H 0 0 0 0 0 0 -9.9008 -4.7707 1.5619 N 0 0 0 0 0 0 0.5420 0.7269 -0.0804 H 0 0 0 0 0 0 1.3734 2.1776 0.4680 H 0 0 0 0 0 0 -0.0116 2.3174 -0.6083 H 0 0 0 0 0 0 -0.0821 1.3104 2.2956 H 0 0 0 0 0 0 -0.6288 2.8815 1.7740 H 0 0 0 0 0 0 -2.4342 1.8067 0.3855 H 0 0 0 0 0 0 -1.8783 0.2133 0.9130 H 0 0 0 0 0 0 -5.2241 1.3702 2.2526 H 0 0 0 0 0 0 -4.3533 -1.2838 4.5024 H 0 0 0 0 0 0 -5.6565 -0.0951 4.3352 H 0 0 0 0 0 0 -6.4926 -2.7093 5.7661 H 0 0 0 0 0 0 -8.1843 -4.4145 5.1451 H 0 0 0 0 0 0 -7.8162 -3.2966 0.9781 H 0 0 0 0 0 0 -6.5547 -0.4906 1.1587 H 0 0 0 0 0 0 -5.4482 -1.7640 0.6137 H 0 0 0 0 0 0 -8.6632 -6.4585 4.2249 H 0 0 0 0 0 0 -10.4114 -8.0828 3.4601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 23 25 2 0 0 0 M END > ZINC00017176 > 8_S_7_17_10_9 > -25.1183 > 0.000105547 > 1 > 7_R_4_8_33 > 8_S_7_17_10_9 > 7_R_4_8_33 > 8_S_7_17_10_9 > ZINC00017176-11 $$$$ ZINC00020210 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0603 1.1198 -0.2818 C 0 0 0 0 0 0 -0.7098 1.5938 1.0250 C 0 0 0 0 0 0 -0.7860 3.1227 1.1326 C 0 0 0 0 0 0 -1.5793 3.6078 2.7055 S 0 0 0 0 0 0 -2.9988 3.2413 2.6402 O 0 0 0 0 0 0 -0.7267 3.1500 3.8078 O 0 0 0 0 0 0 -1.4829 5.3123 2.6789 N 0 0 2 0 0 0 -2.2076 6.1051 1.6856 C 0 0 0 0 0 0 -2.4138 7.5471 2.1805 C 0 0 1 0 0 0 -2.8957 7.5214 3.1598 H 0 0 0 0 0 0 -1.0896 8.3484 2.3258 C 0 0 0 0 0 0 -1.3582 9.6539 1.6310 C 0 0 0 0 0 0 -0.5002 10.7641 1.5568 C 0 0 0 0 0 0 -0.9373 11.9073 0.8511 C 0 0 0 0 0 0 -2.2178 11.9239 0.2322 C 0 0 0 0 0 0 -3.0684 10.7892 0.3204 C 0 0 0 0 0 0 -2.6079 9.6660 1.0295 C 0 0 0 0 0 0 -3.3405 8.3710 1.2447 C 0 0 0 0 0 0 -2.6775 13.1358 -0.5087 C 0 0 0 0 0 0 -1.9180 14.3861 -0.5597 C 0 0 0 0 0 0 -2.4010 15.4355 -1.2675 C 0 0 0 0 0 0 -3.6685 15.3550 -1.9857 C 0 0 0 0 0 0 -4.1629 16.2589 -2.6484 O 0 0 0 0 0 0 -4.2745 14.1573 -1.8544 N 0 0 0 0 0 0 -5.1583 14.0257 -2.3211 H 0 0 0 0 0 0 -3.8077 13.0689 -1.1436 N 0 0 0 0 0 0 -0.0245 0.0304 -0.3217 H 0 0 0 0 0 0 0.9627 1.4858 -0.3734 H 0 0 0 0 0 0 -0.6213 1.4621 -1.1519 H 0 0 0 0 0 0 -1.7148 1.1762 1.1059 H 0 0 0 0 0 0 -0.1508 1.1986 1.8750 H 0 0 0 0 0 0 0.2072 3.5658 1.1124 H 0 0 0 0 0 0 -1.3792 3.5413 0.3226 H 0 0 0 0 0 0 -0.6337 5.6936 3.0918 H 0 0 0 0 0 0 -1.6683 6.0871 0.7378 H 0 0 0 0 0 0 -3.1778 5.6366 1.5089 H 0 0 0 0 0 0 -0.8294 8.5123 3.3722 H 0 0 0 0 0 0 -0.2519 7.8509 1.8362 H 0 0 0 0 0 0 0.4721 10.7458 2.0279 H 0 0 0 0 0 0 -0.2662 12.7488 0.7974 H 0 0 0 0 0 0 -4.0483 10.7694 -0.1347 H 0 0 0 0 0 0 -3.4927 7.8821 0.2817 H 0 0 0 0 0 0 -4.3174 8.5483 1.6963 H 0 0 0 0 0 0 -0.9831 14.4983 -0.0381 H 0 0 0 0 0 0 -1.8472 16.3615 -1.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M END > ZINC00020210 > 9_S_8_18_11_10 > -7.05919 > 6.35875e-05 > 1 > 7_S_4_8_34 > 9_S_8_18_11_10 > 7_S_4_8_34 > 9_S_8_18_11_10 > ZINC00020210-12 $$$$ ZINC00020210 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7287 1.9224 -0.2717 C 0 0 0 0 0 0 -0.4337 2.0379 0.7230 C 0 0 0 0 0 0 -0.6296 3.4667 1.2466 C 0 0 0 0 0 0 -2.0265 3.5301 2.4189 S 0 0 0 0 0 0 -3.2662 3.2413 1.6879 O 0 0 0 0 0 0 -1.6581 2.7704 3.6184 O 0 0 0 0 0 0 -2.0544 5.1755 2.8644 N 0 0 1 0 0 0 -2.9306 6.1002 2.1439 C 0 0 0 0 0 0 -2.5846 7.5602 2.4824 C 0 0 1 0 0 0 -2.6424 7.7050 3.5623 H 0 0 0 0 0 0 -1.1562 7.9740 2.0292 C 0 0 0 0 0 0 -1.3491 9.2911 1.3318 C 0 0 0 0 0 0 -0.3520 10.1339 0.8168 C 0 0 0 0 0 0 -0.7511 11.3343 0.1882 C 0 0 0 0 0 0 -2.1219 11.6939 0.0706 C 0 0 0 0 0 0 -3.0994 10.8140 0.6030 C 0 0 0 0 0 0 -2.6899 9.6230 1.2268 C 0 0 0 0 0 0 -3.5727 8.5729 1.8407 C 0 0 0 0 0 0 -2.5216 12.9618 -0.5803 C 0 0 0 0 0 0 -1.7192 14.1239 -0.5421 C 0 0 0 0 0 0 -2.1914 15.2784 -1.1942 C 0 0 0 0 0 0 -3.4384 15.1954 -1.8426 C 0 0 0 0 0 0 -3.9405 16.2823 -2.4864 O 0 0 0 0 0 0 -4.1660 14.0586 -1.8463 N 0 0 0 0 0 0 -3.3755 17.0333 -2.4371 H 0 0 0 0 0 0 -3.7148 12.9616 -1.2260 N 0 0 0 0 0 0 0.8369 0.8950 -0.6215 H 0 0 0 0 0 0 1.6741 2.2155 0.1858 H 0 0 0 0 0 0 0.5670 2.5525 -1.1469 H 0 0 0 0 0 0 -1.3558 1.6982 0.2483 H 0 0 0 0 0 0 -0.2627 1.3652 1.5650 H 0 0 0 0 0 0 0.2533 3.8217 1.7742 H 0 0 0 0 0 0 -0.8543 4.1576 0.4368 H 0 0 0 0 0 0 -2.0126 5.2830 3.8772 H 0 0 0 0 0 0 -2.8395 5.9233 1.0707 H 0 0 0 0 0 0 -3.9654 5.8776 2.4100 H 0 0 0 0 0 0 -0.4754 8.0741 2.8750 H 0 0 0 0 0 0 -0.7273 7.2578 1.3274 H 0 0 0 0 0 0 0.6928 9.8701 0.8946 H 0 0 0 0 0 0 0.0118 11.9792 -0.2211 H 0 0 0 0 0 0 -4.1505 11.0559 0.5297 H 0 0 0 0 0 0 -4.1775 8.1159 1.0562 H 0 0 0 0 0 0 -4.2444 9.0119 2.5791 H 0 0 0 0 0 0 -0.7761 14.1351 -0.0192 H 0 0 0 0 0 0 -1.6127 16.1887 -1.1881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M END > ZINC00020210 > 9_S_8_18_11_10 > -26.8239 > 0.000112414 > 1 > 7_R_4_8_34 > 9_S_8_18_11_10 > 7_R_4_8_34 > 9_S_8_18_11_10 > ZINC00020210-13 $$$$ ZINC00020212 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.7029 0.2856 2.7078 C 0 0 0 0 0 0 7.2327 1.3478 2.0352 C 0 0 0 0 0 0 7.3310 1.4379 0.2345 S 0 0 0 0 0 0 7.9429 0.1919 -0.2452 O 0 0 0 0 0 0 7.9022 2.7472 -0.1054 O 0 0 0 0 0 0 5.7144 1.4260 -0.3214 N 0 0 2 0 0 0 4.7996 2.4959 0.0774 C 0 0 0 0 0 0 3.5243 2.4743 -0.7830 C 0 0 1 0 0 0 3.8057 2.5055 -1.8374 H 0 0 0 0 0 0 2.6498 1.2076 -0.5648 C 0 0 0 0 0 0 1.2571 1.7376 -0.3690 C 0 0 0 0 0 0 0.0797 0.9855 -0.2198 C 0 0 0 0 0 0 -1.1416 1.6736 -0.0439 C 0 0 0 0 0 0 -1.1683 3.0954 -0.0188 C 0 0 0 0 0 0 0.0353 3.8351 -0.1717 C 0 0 0 0 0 0 1.2356 3.1243 -0.3457 C 0 0 0 0 0 0 2.6108 3.7041 -0.5250 C 0 0 0 0 0 0 -2.4617 3.8186 0.1626 C 0 0 0 0 0 0 -3.7606 3.1460 0.2206 C 0 0 0 0 0 0 -4.8868 3.8771 0.4011 C 0 0 0 0 0 0 -4.8421 5.3290 0.5395 C 0 0 0 0 0 0 -5.8160 6.0521 0.7098 O 0 0 0 0 0 0 -3.5917 5.8285 0.4609 N 0 0 0 0 0 0 -3.4799 6.8267 0.5454 H 0 0 0 0 0 0 -2.4254 5.1109 0.2802 N 0 0 0 0 0 0 7.6485 0.2364 3.7844 H 0 0 0 0 0 0 8.1518 -0.5476 2.1855 H 0 0 0 0 0 0 6.7837 2.2056 2.5113 H 0 0 0 0 0 0 5.3348 0.4819 -0.3306 H 0 0 0 0 0 0 5.3109 3.4526 -0.0468 H 0 0 0 0 0 0 4.5588 2.3987 1.1369 H 0 0 0 0 0 0 2.9459 0.6509 0.3249 H 0 0 0 0 0 0 2.6920 0.5349 -1.4222 H 0 0 0 0 0 0 0.1056 -0.0947 -0.2384 H 0 0 0 0 0 0 -2.0355 1.0835 0.0752 H 0 0 0 0 0 0 0.0503 4.9156 -0.1610 H 0 0 0 0 0 0 2.6303 4.4053 -1.3603 H 0 0 0 0 0 0 2.8920 4.2432 0.3805 H 0 0 0 0 0 0 -3.8467 2.0784 0.1134 H 0 0 0 0 0 0 -5.8479 3.3870 0.4407 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 M END > ZINC00020212 > 8_S_7_17_10_9 > 6.08526 > 4.11701e-05 > 1 > 6_S_3_7_29 > 8_S_7_17_10_9 > 6_S_3_7_29 > 8_S_7_17_10_9 > ZINC00020212-14 $$$$ ZINC00020212 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.7429 0.4254 2.7262 C 0 0 0 0 0 0 7.2577 1.4477 2.0044 C 0 0 0 0 0 0 7.3240 1.4387 0.1999 S 0 0 0 0 0 0 7.9300 0.1688 -0.2213 O 0 0 0 0 0 0 7.8873 2.7275 -0.2216 O 0 0 0 0 0 0 5.6981 1.3945 -0.3259 N 0 0 2 0 0 0 4.7854 2.4777 0.0417 C 0 0 0 0 0 0 3.4965 2.4157 -0.7961 C 0 0 1 0 0 0 3.7603 2.4135 -1.8554 H 0 0 0 0 0 0 2.6369 1.1496 -0.5199 C 0 0 0 0 0 0 1.2454 1.6761 -0.3094 C 0 0 0 0 0 0 0.0763 0.9274 -0.1022 C 0 0 0 0 0 0 -1.1388 1.6235 0.0836 C 0 0 0 0 0 0 -1.1931 3.0443 0.0660 C 0 0 0 0 0 0 0.0104 3.7647 -0.1462 C 0 0 0 0 0 0 1.2127 3.0608 -0.3312 C 0 0 0 0 0 0 2.5771 3.6464 -0.5630 C 0 0 0 0 0 0 -2.4764 3.7572 0.2520 C 0 0 0 0 0 0 -3.7114 3.2293 -0.1856 C 0 0 0 0 0 0 -4.8750 3.9880 0.0412 C 0 0 0 0 0 0 -4.7268 5.2278 0.6920 C 0 0 0 0 0 0 -5.8189 6.0002 0.9342 O 0 0 0 0 0 0 -3.5205 5.6855 1.0885 N 0 0 0 0 0 0 -6.6186 5.6167 0.6195 H 0 0 0 0 0 0 -2.4150 4.9625 0.8718 N 0 0 0 0 0 0 7.7072 0.4356 3.8046 H 0 0 0 0 0 0 8.1853 -0.4344 2.2427 H 0 0 0 0 0 0 6.8140 2.3295 2.4402 H 0 0 0 0 0 0 5.3222 0.4502 -0.2788 H 0 0 0 0 0 0 5.2904 3.4303 -0.1304 H 0 0 0 0 0 0 4.5610 2.4240 1.1079 H 0 0 0 0 0 0 2.9564 0.6229 0.3798 H 0 0 0 0 0 0 2.6649 0.4514 -1.3571 H 0 0 0 0 0 0 0.1043 -0.1525 -0.0808 H 0 0 0 0 0 0 -2.0387 1.0528 0.2561 H 0 0 0 0 0 0 0.0039 4.8456 -0.1655 H 0 0 0 0 0 0 2.5696 4.3163 -1.4236 H 0 0 0 0 0 0 2.8718 4.2217 0.3155 H 0 0 0 0 0 0 -3.7647 2.2776 -0.6904 H 0 0 0 0 0 0 -5.8390 3.6249 -0.2788 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 22 24 1 0 0 0 23 25 2 0 0 0 M END > ZINC00020212 > 8_S_7_17_10_9 > -12.5039 > 6.56086e-05 > 1 > 6_S_3_7_29 > 8_S_7_17_10_9 > 6_S_3_7_29 > 8_S_7_17_10_9 > ZINC00020212-15 $$$$ ZINC00020730 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6093 -0.8858 0.3320 C 0 0 0 0 0 0 0.8608 -0.9133 -0.0706 C 0 0 0 0 0 0 1.3310 -1.9544 -0.5266 O 0 0 0 0 0 0 1.6566 0.3348 0.1102 C 0 0 0 0 0 0 1.0671 1.5444 0.5466 C 0 0 0 0 0 0 1.8522 2.7033 0.6991 C 0 0 0 0 0 0 3.2283 2.6789 0.4073 C 0 0 0 0 0 0 3.8331 1.4748 -0.0141 C 0 0 0 0 0 0 3.0431 0.3120 -0.1616 C 0 0 0 0 0 0 5.3349 1.4170 -0.2470 C 0 0 2 0 0 0 5.7075 0.8634 0.6181 H 0 0 0 0 0 0 6.0271 2.8097 -0.2922 C 0 0 1 0 0 0 6.6623 2.8842 -1.1764 H 0 0 0 0 0 0 5.0589 4.0294 -0.3235 C 0 0 0 0 0 0 3.9445 3.8414 0.5477 O 0 0 0 0 0 0 5.7384 5.3304 0.1458 C 0 0 0 0 0 0 4.5158 4.2572 -1.7514 C 0 0 0 0 0 0 6.9433 2.8848 0.7831 O 0 0 0 0 0 0 5.6696 0.6188 -1.4210 N 0 0 0 0 0 0 6.8811 0.1023 -1.6574 C 0 0 0 0 0 0 7.8435 0.3399 -0.9286 O 0 0 0 0 0 0 7.0417 -0.7288 -2.8697 C 0 0 0 0 0 0 8.1831 -1.1535 -3.4997 C 0 0 0 0 0 0 7.9260 -1.9646 -4.6455 C 0 0 0 0 0 0 6.5876 -2.1564 -4.8722 C 0 0 0 0 0 0 5.6128 -1.3458 -3.6751 S 0 0 0 0 0 0 -0.7111 -0.5986 1.3781 H 0 0 0 0 0 0 -1.1596 -0.1791 -0.2882 H 0 0 0 0 0 0 -1.0512 -1.8736 0.2028 H 0 0 0 0 0 0 0.0127 1.6071 0.7703 H 0 0 0 0 0 0 1.3968 3.6251 1.0310 H 0 0 0 0 0 0 3.5079 -0.6162 -0.4652 H 0 0 0 0 0 0 6.6320 5.5452 -0.4402 H 0 0 0 0 0 0 5.0654 6.1832 0.0600 H 0 0 0 0 0 0 6.0378 5.2650 1.1925 H 0 0 0 0 0 0 4.0175 3.3725 -2.1472 H 0 0 0 0 0 0 3.7932 5.0733 -1.7698 H 0 0 0 0 0 0 5.3195 4.5130 -2.4423 H 0 0 0 0 0 0 7.5616 2.1735 0.6636 H 0 0 0 0 0 0 4.9246 0.4060 -2.0651 H 0 0 0 0 0 0 9.1826 -0.9071 -3.1705 H 0 0 0 0 0 0 8.7226 -2.3750 -5.2500 H 0 0 0 0 0 0 6.1147 -2.7273 -5.6593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 M END > ZINC00020730 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > 0.417516 > 6.38337e-05 > 1 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > ZINC00020730-16 $$$$ ZINC00023778 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -0.7157 1.3840 -1.2386 C 0 0 0 0 0 0 0.0553 1.1510 0.0756 C 0 0 1 0 0 0 0.1726 0.0773 0.2089 H 0 0 0 0 0 0 1.4790 1.7047 -0.0035 C 0 0 0 0 0 0 1.7263 3.0586 -0.3246 C 0 0 0 0 0 0 3.0454 3.5454 -0.4024 C 0 0 0 0 0 0 4.1408 2.6854 -0.1560 C 0 0 0 0 0 0 3.8927 1.3277 0.1382 C 0 0 0 0 0 0 2.5735 0.8417 0.2196 C 0 0 0 0 0 0 5.5560 3.1820 -0.2412 C 0 0 0 0 0 0 6.4565 2.4534 -0.6563 O 0 0 0 0 0 0 5.7510 4.4263 0.2230 N 0 0 0 0 0 0 6.9941 5.0389 -0.0930 O 0 0 0 0 0 0 -0.7452 1.6660 1.2945 C 0 0 0 0 0 0 -0.5083 2.7864 1.7506 O 0 0 0 0 0 0 -1.8160 0.7883 1.8661 C 0 0 0 0 0 0 -2.1788 -0.4573 1.3000 C 0 0 0 0 0 0 -3.1968 -1.2418 1.8776 C 0 0 0 0 0 0 -3.8850 -0.8110 3.0356 C 0 0 0 0 0 0 -3.5221 0.4350 3.5970 C 0 0 0 0 0 0 -2.5059 1.2216 3.0204 C 0 0 0 0 0 0 -4.8653 -1.5709 3.5907 N 0 0 0 0 0 0 -5.3856 -1.3329 4.9352 C 0 0 0 0 0 0 -5.4899 -2.6937 2.8950 C 0 0 0 0 0 0 -0.8354 2.4465 -1.4512 H 0 0 0 0 0 0 -0.1884 0.9349 -2.0803 H 0 0 0 0 0 0 -1.7139 0.9473 -1.2062 H 0 0 0 0 0 0 0.9017 3.7339 -0.5035 H 0 0 0 0 0 0 3.2024 4.5815 -0.6635 H 0 0 0 0 0 0 4.7236 0.6557 0.3056 H 0 0 0 0 0 0 2.4123 -0.2012 0.4519 H 0 0 0 0 0 0 5.0294 5.0987 0.4331 H 0 0 0 0 0 0 7.0414 5.7897 0.4780 H 0 0 0 0 0 0 -1.6961 -0.8413 0.4152 H 0 0 0 0 0 0 -3.4318 -2.1885 1.4162 H 0 0 0 0 0 0 -4.0228 0.8163 4.4735 H 0 0 0 0 0 0 -2.2586 2.1702 3.4767 H 0 0 0 0 0 0 -4.5737 -1.1291 5.6348 H 0 0 0 0 0 0 -6.0638 -0.4786 4.9360 H 0 0 0 0 0 0 -5.9299 -2.1949 5.3230 H 0 0 0 0 0 0 -4.8304 -3.5624 2.9040 H 0 0 0 0 0 0 -6.4358 -2.9849 3.3535 H 0 0 0 0 0 0 -5.7065 -2.4352 1.8576 H 0 0 0 0 0 0 1 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 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00023778 > 2_S_14_4_1_3 > 53.7266 > 0.00014138 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC00023778-17 $$$$ ZINC00024494 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3053 0.8758 -1.4239 C 0 0 0 0 0 0 0.2462 -0.1820 -0.3111 C 0 0 1 0 0 0 0.4951 0.2974 0.6372 H 0 0 0 0 0 0 -1.1251 -0.8962 -0.1959 C 0 0 1 0 0 0 -1.2823 -1.4527 -1.1218 H 0 0 0 0 0 0 -1.1688 -1.9072 0.9722 C 0 0 0 0 0 0 -2.4996 -2.6738 1.0993 C 0 0 0 0 0 0 -2.5201 -3.5639 2.3333 C 0 0 0 0 0 0 -2.1979 -4.9290 2.1754 C 0 0 0 0 0 0 -2.1928 -5.7973 3.2814 C 0 0 0 0 0 0 -2.5084 -5.3069 4.5603 C 0 0 0 0 0 0 -2.8294 -3.9463 4.7372 C 0 0 0 0 0 0 -2.8385 -3.0616 3.6249 C 0 0 0 0 0 0 -3.1637 -1.7002 3.8429 C 0 0 0 0 0 0 -3.4734 -1.2321 5.1342 C 0 0 0 0 0 0 -3.4623 -2.1166 6.2274 C 0 0 0 0 0 0 -3.1406 -3.4715 6.0283 C 0 0 0 0 0 0 -2.2214 0.0582 -0.0932 N 0 0 0 0 0 0 -3.3246 0.1606 -0.9330 C 0 0 0 0 0 0 -4.1042 1.1787 -0.4374 C 0 0 0 0 0 0 -3.5083 1.7168 0.7079 N 0 0 0 0 0 0 -2.3991 1.0019 0.8456 C 0 0 0 0 0 0 -5.3917 1.6556 -1.0054 C 0 0 0 0 0 0 -5.9272 1.1880 -2.0039 O 0 0 0 0 0 0 -5.9074 2.6538 -0.3082 N 0 0 0 0 0 0 1.2511 -1.1324 -0.5991 O 0 0 0 0 0 0 -0.3928 1.6939 -1.2448 H 0 0 0 0 0 0 1.3017 1.3129 -1.4960 H 0 0 0 0 0 0 0.0643 0.4417 -2.3948 H 0 0 0 0 0 0 -0.3668 -2.6370 0.8617 H 0 0 0 0 0 0 -0.9660 -1.3809 1.9054 H 0 0 0 0 0 0 -3.3594 -2.0049 1.1236 H 0 0 0 0 0 0 -2.6493 -3.2873 0.2100 H 0 0 0 0 0 0 -1.9513 -5.3201 1.1988 H 0 0 0 0 0 0 -1.9467 -6.8408 3.1488 H 0 0 0 0 0 0 -2.5024 -5.9805 5.4047 H 0 0 0 0 0 0 -3.1850 -0.9891 3.0323 H 0 0 0 0 0 0 -3.7226 -0.1916 5.2844 H 0 0 0 0 0 0 -3.7015 -1.7573 7.2177 H 0 0 0 0 0 0 -3.1345 -4.1454 6.8726 H 0 0 0 0 0 0 -3.4815 -0.4715 -1.7954 H 0 0 0 0 0 0 -1.7025 1.1632 1.6560 H 0 0 0 0 0 0 -5.3570 2.9363 0.4919 H 0 0 0 0 0 0 -6.7774 3.0760 -0.5766 H 0 0 0 0 0 0 1.3432 -1.7206 0.1360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00024494 > 2_S_26_4_1_3 > 4_R_18_2_6_5 > -15.605 > 0.000118009 > 1 > 2_S_26_4_1_3 > 4_R_18_2_6_5 > 2_S_26_4_1_3 > 4_R_18_2_6_5 > ZINC00024494-18 $$$$ ZINC00024494 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2229 0.9171 -1.3622 C 0 0 0 0 0 0 0.2023 -0.2325 -0.3414 C 0 0 1 0 0 0 0.5738 0.1438 0.6135 H 0 0 0 0 0 0 -1.1858 -0.9022 -0.1592 C 0 0 1 0 0 0 -1.3869 -1.4683 -1.0717 H 0 0 0 0 0 0 -1.2061 -1.9058 1.0150 C 0 0 0 0 0 0 -2.5209 -2.6966 1.1560 C 0 0 0 0 0 0 -2.5001 -3.5940 2.3833 C 0 0 0 0 0 0 -2.1214 -4.9429 2.2099 C 0 0 0 0 0 0 -2.0686 -5.8204 3.3069 C 0 0 0 0 0 0 -2.3919 -5.3561 4.5931 C 0 0 0 0 0 0 -2.7695 -4.0127 4.7859 C 0 0 0 0 0 0 -2.8285 -3.1182 3.6831 C 0 0 0 0 0 0 -3.2128 -1.7753 3.9200 C 0 0 0 0 0 0 -3.5305 -1.3351 5.2198 C 0 0 0 0 0 0 -3.4674 -2.2299 6.3025 C 0 0 0 0 0 0 -3.0876 -3.5663 6.0850 C 0 0 0 0 0 0 -2.2835 0.0800 -0.0567 N 0 0 0 0 0 0 -3.3271 0.2400 -0.9365 C 0 0 0 0 0 0 -4.0818 1.2573 -0.4256 C 0 0 0 0 0 0 -2.3984 0.9589 0.9599 C 0 0 0 0 0 0 -5.3495 1.7721 -1.0342 C 0 0 0 0 0 0 -5.9229 1.1232 -1.8941 O 0 0 0 0 0 0 -5.7939 2.9615 -0.6421 N 0 0 0 0 0 0 1.1091 -1.1980 -0.8227 O 0 0 0 0 0 0 -0.3852 1.7647 -1.0486 H 0 0 0 0 0 0 1.2384 1.2916 -1.5024 H 0 0 0 0 0 0 -0.1350 0.5880 -2.3388 H 0 0 0 0 0 0 -0.3949 -2.6250 0.8915 H 0 0 0 0 0 0 -0.9918 -1.3855 1.9489 H 0 0 0 0 0 0 -3.3961 -2.0498 1.1932 H 0 0 0 0 0 0 -2.6673 -3.3159 0.2693 H 0 0 0 0 0 0 -1.8660 -5.3195 1.2296 H 0 0 0 0 0 0 -1.7797 -6.8520 3.1634 H 0 0 0 0 0 0 -2.3485 -6.0380 5.4304 H 0 0 0 0 0 0 -3.2778 -1.0624 3.1175 H 0 0 0 0 0 0 -3.8288 -0.3118 5.3942 H 0 0 0 0 0 0 -3.7129 -1.8964 7.3010 H 0 0 0 0 0 0 -3.0434 -4.2489 6.9219 H 0 0 0 0 0 0 -3.4729 -0.3509 -1.8344 H 0 0 0 0 0 0 -1.7282 1.0497 1.8007 H 0 0 0 0 0 0 -5.3036 3.5806 -0.0229 H 0 0 0 0 0 0 -6.6462 3.2750 -1.0893 H 0 0 0 0 0 0 1.4172 -1.7525 -0.1181 H 0 0 0 0 0 0 -3.5080 1.6825 0.7393 N 0 3 0 0 0 0 -3.8871 2.3933 1.3533 H 0 0 0 0 0 0 1 2 1 0 0 0 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 25 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 22 1 0 0 0 20 45 1 0 0 0 21 41 1 0 0 0 21 45 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC00024494 > 2_S_25_4_1_3 > 4_R_18_2_6_5 > 20.0657 > 9.0051e-05 > 1 > 2_S_25_4_1_3 > 4_R_18_2_6_5 > 2_S_25_4_1_3 > 4_R_18_2_6_5 > ZINC00024494-19 $$$$ ZINC00024689 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.5165 0.1354 -1.4773 C 0 0 0 0 0 0 -2.5418 1.1767 -0.3351 C 0 0 0 0 0 0 -2.7299 0.4552 1.0167 C 0 0 0 0 0 0 -3.7320 2.1519 -0.5778 C 0 0 0 0 0 0 -5.0265 1.4621 -0.6362 N 0 0 2 0 0 0 -6.1238 1.5116 0.6714 S 0 0 0 0 0 0 -6.8674 0.2480 0.6415 O 0 0 0 0 0 0 -5.3999 1.9445 1.8721 O 0 0 0 0 0 0 -7.2478 2.8434 0.1707 C 0 0 0 0 0 0 -1.1845 1.9128 -0.3135 C 0 0 0 0 0 0 -1.0726 3.3203 -0.4809 C 0 0 0 0 0 0 0.1833 3.9645 -0.4581 C 0 0 0 0 0 0 1.3637 3.2245 -0.2641 C 0 0 0 0 0 0 1.2471 1.8199 -0.0943 C 0 0 0 0 0 0 0.0040 1.1660 -0.1179 C 0 0 0 0 0 0 2.5538 1.4031 0.0715 N 0 0 0 0 0 0 3.3467 2.4892 0.0006 C 0 0 0 0 0 0 2.6830 3.6301 -0.2060 N 0 0 0 0 0 0 2.9047 0.4738 0.2178 H 0 0 0 0 0 0 4.8005 2.4226 0.1339 C 0 0 0 0 0 0 5.5925 3.5663 -0.0734 C 0 0 0 0 0 0 6.9836 3.4586 0.0588 C 0 0 0 0 0 0 7.6026 2.3055 0.3747 N 0 0 0 0 0 0 6.8450 1.2121 0.5739 C 0 0 0 0 0 0 5.4451 1.2134 0.4651 C 0 0 0 0 0 0 -1.7106 -0.5874 -1.3574 H 0 0 0 0 0 0 -3.4381 -0.4430 -1.5299 H 0 0 0 0 0 0 -2.3747 0.6203 -2.4438 H 0 0 0 0 0 0 -2.7488 1.1707 1.8397 H 0 0 0 0 0 0 -3.6615 -0.1086 1.0551 H 0 0 0 0 0 0 -1.9321 -0.2561 1.2241 H 0 0 0 0 0 0 -3.7718 2.9173 0.1990 H 0 0 0 0 0 0 -3.5969 2.6738 -1.5257 H 0 0 0 0 0 0 -5.0195 0.5509 -1.0913 H 0 0 0 0 0 0 -7.7070 2.5837 -0.7799 H 0 0 0 0 0 0 -8.0138 2.9453 0.9368 H 0 0 0 0 0 0 -6.6843 3.7693 0.0864 H 0 0 0 0 0 0 -1.9383 3.9475 -0.6279 H 0 0 0 0 0 0 0.2566 5.0332 -0.5850 H 0 0 0 0 0 0 -0.0343 0.0974 0.0182 H 0 0 0 0 0 0 5.1358 4.5119 -0.3289 H 0 0 0 0 0 0 7.6177 4.3195 -0.0940 H 0 0 0 0 0 0 7.3724 0.3046 0.8286 H 0 0 0 0 0 0 4.8992 0.3018 0.6430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 20 1 0 0 0 17 18 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00024689 > -136.88 > 0.000136083 > 1 > 5_R_6_4_34 > 5_R_6_4_34 > ZINC00024689-20 $$$$ ZINC00024689 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5266 0.1527 -1.4519 C 0 0 0 0 0 0 -2.5402 1.2517 -0.3642 C 0 0 0 0 0 0 -2.7370 0.5963 1.0213 C 0 0 0 0 0 0 -3.7240 2.2235 -0.6675 C 0 0 0 0 0 0 -5.0334 1.5579 -0.6655 N 0 0 2 0 0 0 -6.0190 1.5708 0.7336 S 0 0 0 0 0 0 -6.4500 0.1856 0.9436 O 0 0 0 0 0 0 -5.3139 2.3191 1.7813 O 0 0 0 0 0 0 -7.4482 2.5474 0.1933 C 0 0 0 0 0 0 -1.1703 1.9737 -0.3692 C 0 0 0 0 0 0 -1.0504 3.3726 -0.5936 C 0 0 0 0 0 0 0.1945 4.0388 -0.5833 C 0 0 0 0 0 0 1.3178 3.2615 -0.3369 C 0 0 0 0 0 0 1.2219 1.8713 -0.1153 C 0 0 0 0 0 0 0.0008 1.2074 -0.1290 C 0 0 0 0 0 0 3.3738 2.4609 0.0126 C 0 0 0 0 0 0 2.6689 3.5911 -0.2498 N 0 0 0 0 0 0 3.0957 4.5011 -0.3662 H 0 0 0 0 0 0 4.8312 2.3889 0.1794 C 0 0 0 0 0 0 5.5765 3.5302 0.5336 C 0 0 0 0 0 0 6.9688 3.4112 0.6846 C 0 0 0 0 0 0 7.6225 2.2534 0.4978 N 0 0 0 0 0 0 6.9198 1.1613 0.1570 C 0 0 0 0 0 0 5.5245 1.1777 -0.0106 C 0 0 0 0 0 0 -1.7402 -0.5837 -1.2924 H 0 0 0 0 0 0 -3.4608 -0.4082 -1.4787 H 0 0 0 0 0 0 -2.3756 0.5809 -2.4435 H 0 0 0 0 0 0 -2.7767 1.3484 1.8105 H 0 0 0 0 0 0 -3.6608 0.0213 1.0758 H 0 0 0 0 0 0 -1.9411 -0.1008 1.2775 H 0 0 0 0 0 0 -3.7500 3.0483 0.0458 H 0 0 0 0 0 0 -3.5923 2.6720 -1.6528 H 0 0 0 0 0 0 -5.0355 0.6290 -1.0855 H 0 0 0 0 0 0 -7.9214 2.0573 -0.6546 H 0 0 0 0 0 0 -8.1538 2.6018 1.0209 H 0 0 0 0 0 0 -7.1211 3.5489 -0.0745 H 0 0 0 0 0 0 -1.9212 3.9866 -0.7764 H 0 0 0 0 0 0 0.2439 5.1061 -0.7538 H 0 0 0 0 0 0 -0.0658 0.1436 0.0477 H 0 0 0 0 0 0 5.1171 4.4898 0.7141 H 0 0 0 0 0 0 7.5686 4.2653 0.9630 H 0 0 0 0 0 0 7.4824 0.2507 0.0115 H 0 0 0 0 0 0 5.0278 0.2642 -0.2996 H 0 0 0 0 0 0 2.5198 1.4089 0.0970 N 0 3 0 0 0 0 2.8173 0.4637 0.3020 H 0 0 0 0 0 0 1 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 10 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 44 2 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC00024689 > -100.539 > 0.000103398 > 1 > 5_R_6_4_33 > 5_R_6_4_33 > ZINC00024689-21 $$$$ ZINC00026735 3D Structure written by MMmdl. 40 44 0 0 1 0 999 V2000 1.4629 5.5541 -0.8918 C 0 0 0 0 0 0 0.9064 6.8442 -1.0175 C 0 0 0 0 0 0 1.5678 7.9709 -0.4789 C 0 0 0 0 0 0 1.3436 9.3845 -0.3973 C 0 0 0 0 0 0 2.3158 9.9946 0.2391 N 0 0 0 0 0 0 3.1908 9.0164 0.5874 N 0 0 0 0 0 0 4.0326 9.2440 1.0967 H 0 0 0 0 0 0 2.8051 7.7502 0.1836 C 0 0 0 0 0 0 3.3712 6.4690 0.3118 C 0 0 0 0 0 0 2.6902 5.3564 -0.2212 C 0 0 0 0 0 0 3.2479 4.1363 -0.1132 N 0 0 0 0 0 0 2.7748 2.8749 0.1718 C 0 0 0 0 0 0 1.4584 2.7242 0.3504 N 0 0 0 0 0 0 1.1445 1.4340 0.6369 C 0 0 0 0 0 0 2.0461 0.3442 0.7461 C 0 0 0 0 0 0 3.4085 0.6628 0.5304 C 0 0 0 0 0 0 3.7331 1.9492 0.2477 N 0 0 0 0 0 0 4.3650 -0.2815 0.6050 N 0 0 0 0 0 0 5.7851 -0.0647 0.3840 C 0 0 0 0 0 0 6.1640 -0.0069 -1.1014 C 0 0 0 0 0 0 7.3955 -0.8471 -0.7419 C 0 0 0 0 0 0 6.6132 -1.3524 0.4770 C 0 0 0 0 0 0 1.3576 -0.8260 1.0512 N 0 0 0 0 0 0 0.1081 -0.4455 1.1203 C 0 0 0 0 0 0 -0.0988 0.8939 0.8843 N 0 0 0 0 0 0 -0.9436 1.4451 0.8769 H 0 0 0 0 0 0 0.9409 4.7084 -1.3163 H 0 0 0 0 0 0 -0.0338 6.9722 -1.5305 H 0 0 0 0 0 0 0.5129 9.9595 -0.7801 H 0 0 0 0 0 0 4.3100 6.3481 0.8279 H 0 0 0 0 0 0 4.2544 4.1443 -0.1183 H 0 0 0 0 0 0 4.0958 -1.2259 0.8417 H 0 0 0 0 0 0 6.2167 0.7573 0.9591 H 0 0 0 0 0 0 5.4664 -0.5344 -1.7547 H 0 0 0 0 0 0 6.3841 0.9945 -1.4734 H 0 0 0 0 0 0 8.2599 -0.2381 -0.4708 H 0 0 0 0 0 0 7.6541 -1.6148 -1.4719 H 0 0 0 0 0 0 7.2064 -1.4495 1.3872 H 0 0 0 0 0 0 6.0498 -2.2623 0.2616 H 0 0 0 0 0 0 -0.6956 -1.1344 1.3467 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 22 1 0 0 0 19 20 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 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 M END > ZINC00026735 > -14.6314 > 5.96133e-05 > 1 > ZINC00026735-22 $$$$ ZINC00026736 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5250 2.8793 1.1988 C 0 0 0 0 0 0 1.3028 1.7850 0.1369 C 0 0 0 0 0 0 2.4230 0.7399 0.2756 C 0 0 0 0 0 0 1.3734 2.3879 -1.2795 C 0 0 0 0 0 0 0.0270 1.1051 0.3498 N 0 0 0 0 0 0 -1.2367 1.5825 0.3304 C 0 0 0 0 0 0 -2.3279 0.7113 0.5661 C 0 0 0 0 0 0 -3.6109 1.3155 0.5254 C 0 0 0 0 0 0 -4.4962 0.2905 0.7780 N 0 0 0 0 0 0 -5.4952 0.4288 0.8079 H 0 0 0 0 0 0 -3.7308 -0.8390 0.9523 C 0 0 0 0 0 0 -2.4416 -0.6487 0.8393 N 0 0 0 0 0 0 -3.8865 2.6236 0.2869 N 0 0 0 0 0 0 -2.7673 3.3217 0.0754 C 0 0 0 0 0 0 -1.5054 2.8905 0.0895 N 0 0 0 0 0 0 -2.8868 4.6691 -0.1761 N 0 0 0 0 0 0 -3.9161 5.5368 -0.2044 C 0 0 0 0 0 0 -3.7262 6.8349 0.3380 C 0 0 0 0 0 0 -4.7668 7.7919 0.3207 C 0 0 0 0 0 0 -5.9898 7.4137 -0.2570 C 0 0 0 0 0 0 -6.1791 6.1560 -0.7951 C 0 0 0 0 0 0 -5.1588 5.1915 -0.7905 C 0 0 0 0 0 0 -7.5480 6.0774 -1.3144 C 0 0 0 0 0 0 -8.0798 5.1152 -1.8629 O 0 0 0 0 0 0 -8.1303 7.2840 -1.0721 O 0 0 0 0 0 0 -7.2542 8.2012 -0.4154 C 0 0 0 0 0 0 1.4599 2.4750 2.2095 H 0 0 0 0 0 0 2.5081 3.3394 1.0931 H 0 0 0 0 0 0 0.7915 3.6816 1.1208 H 0 0 0 0 0 0 2.3205 -0.0599 -0.4592 H 0 0 0 0 0 0 3.4057 1.1897 0.1263 H 0 0 0 0 0 0 2.4260 0.2819 1.2658 H 0 0 0 0 0 0 0.6351 3.1759 -1.4276 H 0 0 0 0 0 0 2.3508 2.8310 -1.4730 H 0 0 0 0 0 0 1.1999 1.6312 -2.0455 H 0 0 0 0 0 0 0.1212 0.1158 0.5348 H 0 0 0 0 0 0 -4.1568 -1.8110 1.1658 H 0 0 0 0 0 0 -1.9798 5.1063 -0.1999 H 0 0 0 0 0 0 -2.7782 7.1023 0.7816 H 0 0 0 0 0 0 -4.6242 8.7773 0.7389 H 0 0 0 0 0 0 -5.3315 4.2176 -1.2253 H 0 0 0 0 0 0 -7.0885 9.0885 -1.0268 H 0 0 0 0 0 0 -7.6547 8.4971 0.5545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 15 2 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00026736 > -18.108 > 6.57328e-05 > 1 > ZINC00026736-23 $$$$ ZINC00026882 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -13.2193 -6.0333 1.6032 C 0 0 0 0 0 0 -12.0176 -5.3039 1.4284 O 0 0 0 0 0 0 -11.8351 -4.5991 0.2971 C 0 0 0 0 0 0 -12.6646 -4.5497 -0.6128 O 0 0 0 0 0 0 -10.5257 -3.8844 0.2575 C 0 0 0 0 0 0 -10.1978 -3.1017 -0.8723 C 0 0 0 0 0 0 -8.9702 -2.4141 -0.9400 C 0 0 0 0 0 0 -8.0483 -2.4916 0.1236 C 0 0 0 0 0 0 -8.3667 -3.2776 1.2517 C 0 0 0 0 0 0 -9.5942 -3.9656 1.3200 C 0 0 0 0 0 0 -6.8796 -1.8316 0.0206 N 0 0 0 0 0 0 -5.9909 -1.2377 0.9251 C 0 0 0 0 0 0 -4.9153 -0.5509 0.4496 N 0 0 0 0 0 0 -4.3577 -0.1577 1.5907 C 0 0 0 0 0 0 -5.0440 -0.5721 2.6535 N 0 0 0 0 0 0 -4.8217 -0.3973 3.6222 H 0 0 0 0 0 0 -6.1195 -1.2805 2.2475 N 0 0 0 0 0 0 -2.8921 0.7972 1.7546 S 0 0 0 0 0 0 -2.4854 0.9940 -0.0032 C 0 0 0 0 0 0 -1.2151 1.8069 -0.1315 C 0 0 0 0 0 0 0.0436 1.1786 -0.1478 C 0 0 0 0 0 0 1.1942 1.9793 -0.2514 C 0 0 0 0 0 0 1.1512 3.3226 -0.3359 N 0 0 0 0 0 0 -0.0548 3.9212 -0.3112 C 0 0 0 0 0 0 -1.2634 3.2108 -0.2105 C 0 0 0 0 0 0 -13.2075 -6.5444 2.5657 H 0 0 0 0 0 0 -14.0839 -5.3686 1.5802 H 0 0 0 0 0 0 -13.3359 -6.7833 0.8198 H 0 0 0 0 0 0 -10.8921 -3.0245 -1.6972 H 0 0 0 0 0 0 -8.7509 -1.8222 -1.8165 H 0 0 0 0 0 0 -7.6733 -3.3659 2.0749 H 0 0 0 0 0 0 -9.8063 -4.5560 2.1993 H 0 0 0 0 0 0 -6.6361 -1.5964 -0.9270 H 0 0 0 0 0 0 -3.3045 1.4938 -0.5216 H 0 0 0 0 0 0 -2.3532 0.0156 -0.4669 H 0 0 0 0 0 0 0.1340 0.1049 -0.0748 H 0 0 0 0 0 0 2.1755 1.5285 -0.2661 H 0 0 0 0 0 0 -0.0569 4.9994 -0.3730 H 0 0 0 0 0 0 -2.2043 3.7404 -0.1868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00026882 > -71.9255 > 8.86784e-05 > 1 > ZINC00026882-24 $$$$ ZINC00029692 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.0168 -0.9090 -3.6784 C 0 0 0 0 0 0 1.7437 0.3602 -3.2315 C 0 0 0 0 0 0 1.4697 0.5777 -1.8540 O 0 0 0 0 0 0 1.9114 1.7565 -1.2875 C 0 0 0 0 0 0 2.8883 2.6005 -1.8710 C 0 0 0 0 0 0 3.2657 3.7997 -1.2346 C 0 0 0 0 0 0 2.6717 4.1698 -0.0133 C 0 0 0 0 0 0 1.7015 3.3375 0.5743 C 0 0 0 0 0 0 1.3296 2.1353 -0.0589 C 0 0 0 0 0 0 0.3880 1.3458 0.4728 N 0 0 0 0 0 0 -1.2860 1.7135 0.5030 S 0 0 0 0 0 0 -1.9549 0.4440 0.8203 O 0 0 0 0 0 0 -1.4285 2.9032 1.3557 O 0 0 0 0 0 0 -1.5976 2.1462 -1.2056 C 0 0 0 0 0 0 -1.4982 3.4883 -1.6180 C 0 0 0 0 0 0 -1.6432 3.8113 -2.9821 C 0 0 0 0 0 0 -1.8669 2.7922 -3.9341 C 0 0 0 0 0 0 -2.0009 1.4503 -3.5020 C 0 0 0 0 0 0 -1.8623 1.1275 -2.1385 C 0 0 0 0 0 0 -1.9821 3.1662 -5.2976 N 0 0 0 0 0 0 -1.6017 2.4574 -6.3738 C 0 0 0 0 0 0 -1.0618 1.3548 -6.3220 O 0 0 0 0 0 0 -1.8468 3.1095 -7.7273 C 0 0 0 0 0 0 1.1964 -1.1065 -4.7354 H 0 0 0 0 0 0 1.3555 -1.7760 -3.1112 H 0 0 0 0 0 0 -0.0596 -0.8154 -3.5396 H 0 0 0 0 0 0 1.4005 1.2080 -3.8277 H 0 0 0 0 0 0 2.8156 0.2386 -3.3929 H 0 0 0 0 0 0 3.3639 2.3482 -2.8060 H 0 0 0 0 0 0 4.0130 4.4371 -1.6852 H 0 0 0 0 0 0 2.9588 5.0899 0.4749 H 0 0 0 0 0 0 1.2400 3.6215 1.5100 H 0 0 0 0 0 0 0.4918 0.4114 0.1070 H 0 0 0 0 0 0 -1.2861 4.2551 -0.8868 H 0 0 0 0 0 0 -1.5488 4.8426 -3.2899 H 0 0 0 0 0 0 -2.1949 0.6552 -4.2079 H 0 0 0 0 0 0 -1.9317 0.1018 -1.8064 H 0 0 0 0 0 0 -2.3149 4.1000 -5.4776 H 0 0 0 0 0 0 -1.2691 4.0289 -7.8204 H 0 0 0 0 0 0 -1.5459 2.4370 -8.5314 H 0 0 0 0 0 0 -2.9042 3.3401 -7.8573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 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 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00029692 > -27.4486 > 0.00013569 > 1 > ZINC00029692-25 $$$$ ZINC00029692 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.6581 -1.6582 -2.9295 C 0 0 0 0 0 0 3.1720 -0.3467 -2.3330 C 0 0 0 0 0 0 2.1559 0.1871 -1.5020 O 0 0 0 0 0 0 2.3452 1.4318 -0.9347 C 0 0 0 0 0 0 3.5767 2.1310 -1.0005 C 0 0 0 0 0 0 3.7168 3.3970 -0.4074 C 0 0 0 0 0 0 2.6268 3.9732 0.2619 C 0 0 0 0 0 0 1.4047 3.2838 0.3332 C 0 0 0 0 0 0 1.2387 2.0102 -0.2645 C 0 0 0 0 0 0 -1.4831 1.8059 -0.0449 S 0 0 0 0 0 0 -2.4076 0.6853 0.2078 O 0 0 0 0 0 0 -1.6724 3.0232 0.7661 O 0 0 0 0 0 0 -1.7961 2.3134 -1.7519 C 0 0 0 0 0 0 -1.1658 3.4653 -2.2587 C 0 0 0 0 0 0 -1.3949 3.8640 -3.5893 C 0 0 0 0 0 0 -2.2634 3.1238 -4.4221 C 0 0 0 0 0 0 -2.8991 1.9677 -3.9042 C 0 0 0 0 0 0 -2.6660 1.5662 -2.5723 C 0 0 0 0 0 0 -2.4121 3.5879 -5.7581 N 0 0 0 0 0 0 -3.2875 3.2247 -6.7104 C 0 0 0 0 0 0 -4.1843 2.3957 -6.5818 O 0 0 0 0 0 0 -3.1318 3.9384 -8.0465 C 0 0 0 0 0 0 3.4028 -2.1131 -3.5814 H 0 0 0 0 0 0 2.4132 -2.3698 -2.1410 H 0 0 0 0 0 0 1.7537 -1.4849 -3.5133 H 0 0 0 0 0 0 3.4141 0.3523 -3.1349 H 0 0 0 0 0 0 4.0755 -0.5348 -1.7518 H 0 0 0 0 0 0 4.4342 1.7125 -1.5005 H 0 0 0 0 0 0 4.6578 3.9206 -0.4619 H 0 0 0 0 0 0 2.7221 4.9422 0.7275 H 0 0 0 0 0 0 0.5949 3.7574 0.8686 H 0 0 0 0 0 0 -0.4966 4.0185 -1.6143 H 0 0 0 0 0 0 -0.8887 4.7435 -3.9565 H 0 0 0 0 0 0 -3.5596 1.3644 -4.5072 H 0 0 0 0 0 0 -3.1436 0.6834 -2.1715 H 0 0 0 0 0 0 -1.7679 4.3149 -6.0172 H 0 0 0 0 0 0 -2.1380 3.7649 -8.4586 H 0 0 0 0 0 0 -3.8664 3.5674 -8.7617 H 0 0 0 0 0 0 -3.2848 5.0106 -7.9263 H 0 0 0 0 0 0 0.0719 1.3187 -0.2154 N 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 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 10 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M CHG 1 40 -1 M END > ZINC00029692 > 55.3595 > 0.000106991 > 1 > ZINC00029692-26 $$$$ ZINC00029693 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1117 -0.1015 -0.5145 C 0 0 0 0 0 0 -2.2152 1.3797 -0.1781 C 0 0 0 0 0 0 -3.1037 1.7639 0.5769 O 0 0 0 0 0 0 -1.2858 2.1748 -0.7355 N 0 0 0 0 0 0 -1.1285 3.5823 -0.6165 C 0 0 0 0 0 0 0.1482 4.1186 -0.8975 C 0 0 0 0 0 0 0.3737 5.5073 -0.8159 C 0 0 0 0 0 0 -0.6852 6.3660 -0.4677 C 0 0 0 0 0 0 -1.9644 5.8482 -0.1948 C 0 0 0 0 0 0 -2.1885 4.4593 -0.2741 C 0 0 0 0 0 0 -0.3966 8.1286 -0.3309 S 0 0 0 0 0 0 1.0489 8.3640 -0.2031 O 0 0 0 0 0 0 -1.1855 8.8209 -1.3576 O 0 0 0 0 0 0 -1.1034 8.5184 1.1769 N 0 0 1 0 0 0 -0.4901 7.9962 2.3984 C 0 0 0 0 0 0 -0.2537 9.0939 3.4224 C 0 0 0 0 0 0 0.5592 10.1886 3.0570 C 0 0 0 0 0 0 0.8062 11.2293 3.9695 C 0 0 0 0 0 0 0.2417 11.1772 5.2558 C 0 0 0 0 0 0 -0.5649 10.0854 5.6298 C 0 0 0 0 0 0 -0.8217 9.0286 4.7189 C 0 0 0 0 0 0 -1.5992 7.9320 5.0290 O 0 0 0 0 0 0 -2.2030 7.8695 6.3129 C 0 0 0 0 0 0 -2.9262 -0.6540 -0.0445 H 0 0 0 0 0 0 -2.1751 -0.2567 -1.5914 H 0 0 0 0 0 0 -1.1700 -0.5126 -0.1512 H 0 0 0 0 0 0 -0.5765 1.6984 -1.2688 H 0 0 0 0 0 0 0.9697 3.4712 -1.1682 H 0 0 0 0 0 0 1.3514 5.9204 -1.0189 H 0 0 0 0 0 0 -2.7664 6.5218 0.0706 H 0 0 0 0 0 0 -3.1837 4.0897 -0.0742 H 0 0 0 0 0 0 -1.2429 9.5249 1.2360 H 0 0 0 0 0 0 -1.1224 7.2011 2.7926 H 0 0 0 0 0 0 0.4715 7.5337 2.1708 H 0 0 0 0 0 0 1.0018 10.2270 2.0708 H 0 0 0 0 0 0 1.4297 12.0643 3.6830 H 0 0 0 0 0 0 0.4299 11.9748 5.9597 H 0 0 0 0 0 0 -0.9745 10.0842 6.6279 H 0 0 0 0 0 0 -1.4538 7.8452 7.1053 H 0 0 0 0 0 0 -2.8789 8.7098 6.4776 H 0 0 0 0 0 0 -2.7913 6.9551 6.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 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 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00029693 > -16.9262 > 0.000258553 > 1 > 14_R_11_15_32 > 14_R_11_15_32 > ZINC00029693-27 $$$$ ZINC00029703 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.5076 -0.6431 -0.0286 C 0 0 0 0 0 0 0.1010 -0.1270 0.2413 C 0 0 0 0 0 0 -0.6528 -0.7794 0.9581 O 0 0 0 0 0 0 -0.2131 1.0503 -0.3258 N 0 0 0 0 0 0 -1.4380 1.7670 -0.2580 C 0 0 0 0 0 0 -1.3902 3.1620 -0.4763 C 0 0 0 0 0 0 -2.5703 3.9311 -0.4372 C 0 0 0 0 0 0 -3.8049 3.3017 -0.1908 C 0 0 0 0 0 0 -3.8710 1.9106 0.0080 C 0 0 0 0 0 0 -2.6900 1.1430 -0.0287 C 0 0 0 0 0 0 -5.3045 4.2782 -0.1133 S 0 0 0 0 0 0 -5.0358 5.6186 -0.6529 O 0 0 0 0 0 0 -6.4160 3.4598 -0.6152 O 0 0 0 0 0 0 -5.5493 4.4457 1.5744 N 0 0 2 0 0 0 -4.6061 5.2475 2.3555 C 0 0 0 0 0 0 -5.1582 5.5175 3.7610 C 0 0 0 0 0 0 -4.1890 6.3301 4.5975 C 0 0 0 0 0 0 -3.2745 5.6829 5.4555 C 0 0 0 0 0 0 -2.3706 6.4402 6.2257 C 0 0 0 0 0 0 -2.3767 7.8459 6.1404 C 0 0 0 0 0 0 -3.2873 8.4946 5.2841 C 0 0 0 0 0 0 -4.1919 7.7384 4.5137 C 0 0 0 0 0 0 2.2521 0.0416 0.3771 H 0 0 0 0 0 0 1.6503 -1.6164 0.4422 H 0 0 0 0 0 0 1.6765 -0.7575 -1.0993 H 0 0 0 0 0 0 0.5380 1.5077 -0.8169 H 0 0 0 0 0 0 -0.4490 3.6578 -0.6655 H 0 0 0 0 0 0 -2.5374 4.9998 -0.5938 H 0 0 0 0 0 0 -4.8274 1.4389 0.1806 H 0 0 0 0 0 0 -2.7667 0.0746 0.1134 H 0 0 0 0 0 0 -5.8043 3.5538 1.9933 H 0 0 0 0 0 0 -3.6491 4.7274 2.4137 H 0 0 0 0 0 0 -4.4261 6.1930 1.8406 H 0 0 0 0 0 0 -6.1059 6.0545 3.6948 H 0 0 0 0 0 0 -5.3724 4.5794 4.2745 H 0 0 0 0 0 0 -3.2613 4.6048 5.5277 H 0 0 0 0 0 0 -1.6722 5.9428 6.8832 H 0 0 0 0 0 0 -1.6837 8.4266 6.7319 H 0 0 0 0 0 0 -3.2925 9.5731 5.2181 H 0 0 0 0 0 0 -4.8864 8.2438 3.8574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 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 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00029703 > -13.4001 > 9.13785e-05 > 1 > 14_S_11_15_31 > 14_S_11_15_31 > ZINC00029703-28 $$$$ ZINC00030061 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.1812 4.3966 -0.3550 C 0 0 0 0 0 0 6.8820 5.1465 -0.6617 C 0 0 0 0 0 0 5.7886 4.2545 -0.5344 O 0 0 0 0 0 0 4.5388 4.7017 -0.7627 C 0 0 0 0 0 0 4.2798 5.8644 -1.0784 O 0 0 0 0 0 0 3.4998 3.6441 -0.5925 C 0 0 0 0 0 0 2.1417 3.9666 -0.8084 C 0 0 0 0 0 0 1.1378 2.9903 -0.6578 C 0 0 0 0 0 0 1.4707 1.6688 -0.2943 C 0 0 0 0 0 0 2.8290 1.3430 -0.0668 C 0 0 0 0 0 0 3.8319 2.3206 -0.2182 C 0 0 0 0 0 0 0.4014 0.7447 -0.1448 N 0 0 0 0 0 0 0.4317 -0.5970 -0.0810 C 0 0 0 0 0 0 1.4316 -1.2917 -0.2505 O 0 0 0 0 0 0 -0.9132 -1.2357 0.1173 C 0 0 0 0 0 0 -1.8719 -0.6672 0.9872 C 0 0 0 0 0 0 -3.1232 -1.2878 1.1723 C 0 0 0 0 0 0 -3.4401 -2.4826 0.4919 C 0 0 0 0 0 0 -2.4704 -3.0661 -0.3577 C 0 0 0 0 0 0 -1.2181 -2.4472 -0.5383 C 0 0 0 0 0 0 -4.7136 -3.0624 0.7430 N 0 0 0 0 0 0 -5.4078 -3.9338 -0.0088 C 0 0 0 0 0 0 -5.0455 -4.3645 -1.0998 O 0 0 0 0 0 0 -6.7501 -4.3764 0.5573 C 0 0 0 0 0 0 8.1725 3.9957 0.6588 H 0 0 0 0 0 0 8.3255 3.5646 -1.0447 H 0 0 0 0 0 0 9.0419 5.0592 -0.4455 H 0 0 0 0 0 0 6.9120 5.5538 -1.6734 H 0 0 0 0 0 0 6.7589 5.9842 0.0265 H 0 0 0 0 0 0 1.8639 4.9719 -1.0938 H 0 0 0 0 0 0 0.1091 3.2701 -0.8325 H 0 0 0 0 0 0 3.1293 0.3492 0.2307 H 0 0 0 0 0 0 4.8593 2.0368 -0.0407 H 0 0 0 0 0 0 -0.5248 1.1371 -0.1219 H 0 0 0 0 0 0 -1.6506 0.2389 1.5326 H 0 0 0 0 0 0 -3.8384 -0.8344 1.8430 H 0 0 0 0 0 0 -2.6607 -3.9960 -0.8734 H 0 0 0 0 0 0 -0.4850 -2.9075 -1.1866 H 0 0 0 0 0 0 -5.1808 -2.7442 1.5758 H 0 0 0 0 0 0 -7.4247 -3.5260 0.6540 H 0 0 0 0 0 0 -7.2174 -5.1063 -0.1047 H 0 0 0 0 0 0 -6.6207 -4.8406 1.5349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00030061 > 4.78283 > 4.66731e-05 > 1 > ZINC00030061-29 $$$$ ZINC00030344 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.1951 7.6615 7.4641 C 0 0 0 0 0 0 1.2385 7.2176 7.1118 C 0 0 0 0 0 0 1.6480 6.1167 8.1143 C 0 0 0 0 0 0 2.2029 8.4052 7.2999 C 0 0 0 0 0 0 1.2855 6.7441 5.6476 C 0 0 0 0 0 0 0.9312 7.6427 4.6142 C 0 0 0 0 0 0 0.9630 7.2460 3.2636 C 0 0 0 0 0 0 1.3406 5.9345 2.9118 C 0 0 0 0 0 0 1.7132 5.0342 3.9350 C 0 0 0 0 0 0 1.6813 5.4330 5.2860 C 0 0 0 0 0 0 1.3801 5.5313 1.4662 C 0 0 0 0 0 0 1.6194 6.3459 0.5776 O 0 0 0 0 0 0 1.0717 4.2552 1.2178 N 0 0 0 0 0 0 1.0153 3.6734 -0.1126 C 0 0 0 0 0 0 1.0168 2.1557 -0.0591 C 0 0 0 0 0 0 0.0349 1.4211 -0.7598 C 0 0 0 0 0 0 0.0337 0.0124 -0.7069 C 0 0 0 0 0 0 1.0144 -0.6584 0.0476 C 0 0 0 0 0 0 2.0034 0.0643 0.7421 C 0 0 0 0 0 0 2.0029 1.4729 0.6886 C 0 0 0 0 0 0 1.0123 -2.4484 0.0916 S 0 0 0 0 0 0 2.2949 -2.9076 0.6402 O 0 0 0 0 0 0 -0.2663 -2.9227 0.6348 O 0 0 0 0 0 0 1.0288 -2.8673 -1.5551 N 0 0 0 0 0 0 -0.9046 6.8457 7.3206 H 0 0 0 0 0 0 -0.2696 7.9818 8.5038 H 0 0 0 0 0 0 -0.5307 8.4961 6.8489 H 0 0 0 0 0 0 2.6705 5.7772 7.9448 H 0 0 0 0 0 0 1.6017 6.4799 9.1416 H 0 0 0 0 0 0 0.9876 5.2509 8.0541 H 0 0 0 0 0 0 1.9307 9.2587 6.6793 H 0 0 0 0 0 0 2.2123 8.7523 8.3336 H 0 0 0 0 0 0 3.2242 8.1260 7.0382 H 0 0 0 0 0 0 0.6331 8.6536 4.8488 H 0 0 0 0 0 0 0.6945 7.9533 2.4910 H 0 0 0 0 0 0 2.0387 4.0325 3.6959 H 0 0 0 0 0 0 1.9740 4.7081 6.0293 H 0 0 0 0 0 0 0.8216 3.6720 1.9997 H 0 0 0 0 0 0 1.8737 4.0010 -0.7028 H 0 0 0 0 0 0 0.1231 4.0403 -0.6228 H 0 0 0 0 0 0 -0.7226 1.9316 -1.3376 H 0 0 0 0 0 0 -0.7129 -0.5630 -1.2356 H 0 0 0 0 0 0 2.7548 -0.4652 1.3104 H 0 0 0 0 0 0 2.7658 2.0267 1.2177 H 0 0 0 0 0 0 1.9653 -2.7094 -1.9195 H 0 0 0 0 0 0 0.7769 -3.8503 -1.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00030344 > -30.3116 > 9.94052e-05 > 1 > ZINC00030344-30 $$$$ ZINC00030345 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.2901 5.8104 -0.4503 C 0 0 0 0 0 0 0.0232 5.1384 -0.1716 N 0 0 0 0 0 0 -1.1518 5.9999 -0.2839 C 0 0 0 0 0 0 -0.0577 3.8263 0.1724 C 0 0 0 0 0 0 1.0913 3.1117 0.5872 C 0 0 0 0 0 0 1.0065 1.7551 0.9527 C 0 0 0 0 0 0 -0.2292 1.0852 0.9010 C 0 0 0 0 0 0 -1.3870 1.7729 0.4729 C 0 0 0 0 0 0 -1.2930 3.1379 0.1266 C 0 0 0 0 0 0 -2.7199 1.0881 0.4179 C 0 0 0 0 0 0 -3.7656 1.7003 0.6223 O 0 0 0 0 0 0 -2.6894 -0.2012 0.0687 N 0 0 0 0 0 0 -3.8714 -1.0334 -0.0800 C 0 0 0 0 0 0 -3.5136 -2.5088 -0.1125 C 0 0 0 0 0 0 -3.9826 -3.3290 -1.1621 C 0 0 0 0 0 0 -3.6464 -4.6976 -1.1945 C 0 0 0 0 0 0 -2.8407 -5.2425 -0.1771 C 0 0 0 0 0 0 -2.3757 -4.4352 0.8788 C 0 0 0 0 0 0 -2.7123 -3.0668 0.9094 C 0 0 0 0 0 0 -2.4357 -6.9861 -0.2205 S 0 0 0 0 0 0 -1.7174 -7.2902 -1.4640 O 0 0 0 0 0 0 -1.8989 -7.3774 1.0893 O 0 0 0 0 0 0 -3.9604 -7.7260 -0.3435 N 0 0 0 0 0 0 1.9379 5.1796 -1.0606 H 0 0 0 0 0 0 1.1466 6.7426 -0.9980 H 0 0 0 0 0 0 1.8109 6.0427 0.4794 H 0 0 0 0 0 0 -1.6791 5.8061 -1.2187 H 0 0 0 0 0 0 -1.8418 5.8242 0.5428 H 0 0 0 0 0 0 -0.8885 7.0580 -0.2586 H 0 0 0 0 0 0 2.0532 3.5966 0.6499 H 0 0 0 0 0 0 1.8929 1.2324 1.2810 H 0 0 0 0 0 0 -0.2788 0.0492 1.2033 H 0 0 0 0 0 0 -2.1933 3.6444 -0.1885 H 0 0 0 0 0 0 -1.7949 -0.6101 -0.1474 H 0 0 0 0 0 0 -4.5597 -0.8608 0.7501 H 0 0 0 0 0 0 -4.3975 -0.7439 -0.9912 H 0 0 0 0 0 0 -4.5984 -2.9147 -1.9480 H 0 0 0 0 0 0 -3.9957 -5.3370 -1.9928 H 0 0 0 0 0 0 -1.7648 -4.8700 1.6571 H 0 0 0 0 0 0 -2.3593 -2.4488 1.7231 H 0 0 0 0 0 0 -4.4150 -7.6829 0.5656 H 0 0 0 0 0 0 -3.8180 -8.6931 -0.6262 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00030345 > -32.2164 > 0.000121194 > 1 > ZINC00030345-31 $$$$ ZINC00030796 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.1124 -6.0332 -2.9190 C 0 0 0 0 0 0 3.8064 -4.5269 -2.8630 C 0 0 0 0 0 0 2.6911 -4.1459 -1.8584 C 0 0 1 0 0 0 1.7768 -4.6282 -2.2064 H 0 0 0 0 0 0 2.9697 -4.6540 -0.4383 C 0 0 0 0 0 0 4.1747 -4.3258 0.2251 C 0 0 0 0 0 0 4.4116 -4.7804 1.5364 C 0 0 0 0 0 0 3.4482 -5.5682 2.1939 C 0 0 0 0 0 0 2.2485 -5.9034 1.5382 C 0 0 0 0 0 0 2.0101 -5.4493 0.2268 C 0 0 0 0 0 0 2.3767 -2.6313 -1.8755 C 0 0 0 0 0 0 2.4722 -2.0028 -2.9285 O 0 0 0 0 0 0 2.0057 -2.0780 -0.7061 N 0 0 0 0 0 0 1.6648 -0.7331 -0.4063 C 0 0 0 0 0 0 1.7625 -0.3282 0.9435 C 0 0 0 0 0 0 1.4250 0.9872 1.3194 C 0 0 0 0 0 0 0.9763 1.8975 0.3454 C 0 0 0 0 0 0 0.8618 1.5056 -1.0014 C 0 0 0 0 0 0 1.2014 0.1903 -1.3768 C 0 0 0 0 0 0 0.5643 3.5681 0.8404 S 0 0 0 0 0 0 0.1549 4.3295 -0.3466 O 0 0 0 0 0 0 -0.2663 3.5295 2.0505 O 0 0 0 0 0 0 2.0717 4.1978 1.3050 N 0 0 0 0 0 0 4.8689 -6.2462 -3.6746 H 0 0 0 0 0 0 4.4894 -6.4041 -1.9654 H 0 0 0 0 0 0 3.2208 -6.6074 -3.1723 H 0 0 0 0 0 0 3.5214 -4.1948 -3.8627 H 0 0 0 0 0 0 4.7222 -3.9852 -2.6243 H 0 0 0 0 0 0 4.9230 -3.7211 -0.2680 H 0 0 0 0 0 0 5.3353 -4.5274 2.0372 H 0 0 0 0 0 0 3.6318 -5.9203 3.1990 H 0 0 0 0 0 0 1.5115 -6.5134 2.0410 H 0 0 0 0 0 0 1.0851 -5.7177 -0.2641 H 0 0 0 0 0 0 2.0646 -2.7150 0.0765 H 0 0 0 0 0 0 2.1037 -1.0194 1.7009 H 0 0 0 0 0 0 1.5025 1.3090 2.3480 H 0 0 0 0 0 0 0.5103 2.2110 -1.7402 H 0 0 0 0 0 0 1.0913 -0.0907 -2.4140 H 0 0 0 0 0 0 2.6160 4.3848 0.4660 H 0 0 0 0 0 0 1.9063 5.0586 1.8216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00030796 > 3_S_11_5_2_4 > -6.01013 > 0.000136834 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC00030796-32 $$$$ ZINC00030867 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.3503 9.5188 1.3522 C 0 0 0 0 0 0 -5.2054 8.1694 0.9344 O 0 0 0 0 0 0 -6.3400 7.4447 0.6281 C 0 0 0 0 0 0 -7.6498 7.9142 0.9068 C 0 0 0 0 0 0 -8.7807 7.1339 0.6029 C 0 0 0 0 0 0 -8.6190 5.8631 0.0197 C 0 0 0 0 0 0 -7.3265 5.3832 -0.2595 C 0 0 0 0 0 0 -6.1846 6.1615 0.0404 C 0 0 0 0 0 0 -4.8241 5.6193 -0.2985 C 0 0 0 0 0 0 -4.0489 6.2517 -1.0130 O 0 0 0 0 0 0 -4.5827 4.4040 0.2236 N 0 0 0 0 0 0 -3.4263 3.5852 0.1129 C 0 0 0 0 0 0 -2.1521 4.0730 -0.2641 C 0 0 0 0 0 0 -1.0481 3.2007 -0.3306 C 0 0 0 0 0 0 -1.1949 1.8306 -0.0303 C 0 0 0 0 0 0 -2.4611 1.3480 0.3704 C 0 0 0 0 0 0 -3.5657 2.2197 0.4414 C 0 0 0 0 0 0 -0.0028 0.9219 -0.0955 C 0 0 0 0 0 0 1.1302 1.3102 0.1592 O 0 0 0 0 0 0 -0.2345 -0.3150 -0.5151 N 0 0 0 0 0 0 -10.3850 7.7764 0.9774 S 0 0 0 0 0 0 -11.6080 6.8283 0.0310 C 0 0 0 0 0 0 -5.9059 10.1073 0.6207 H 0 0 0 0 0 0 -5.8441 9.5844 2.3224 H 0 0 0 0 0 0 -4.3632 9.9694 1.4550 H 0 0 0 0 0 0 -7.8174 8.8777 1.3622 H 0 0 0 0 0 0 -9.4722 5.2483 -0.2199 H 0 0 0 0 0 0 -7.2151 4.4157 -0.7275 H 0 0 0 0 0 0 -5.3475 4.0243 0.7554 H 0 0 0 0 0 0 -1.9906 5.1157 -0.4947 H 0 0 0 0 0 0 -0.0787 3.5873 -0.6134 H 0 0 0 0 0 0 -2.5904 0.3109 0.6425 H 0 0 0 0 0 0 -4.5225 1.8266 0.7527 H 0 0 0 0 0 0 0.5538 -0.9349 -0.6021 H 0 0 0 0 0 0 -1.1630 -0.5838 -0.7905 H 0 0 0 0 0 0 -11.6532 5.7970 0.3802 H 0 0 0 0 0 0 -12.5964 7.2712 0.1534 H 0 0 0 0 0 0 -11.3588 6.8340 -1.0304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 2 0 0 0 9 11 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 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 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00030867 > -1.40104 > 6.18039e-05 > 1 > ZINC00030867-33 $$$$ ZINC00031246 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0122 -2.2508 3.1245 C 0 0 0 0 0 0 -1.9580 -2.6260 2.1338 O 0 0 0 0 0 0 -2.0243 -1.8716 0.9799 C 0 0 0 0 0 0 -1.2111 -0.7434 0.7069 C 0 0 0 0 0 0 -1.3499 -0.0303 -0.5053 C 0 0 0 0 0 0 -2.3127 -0.4525 -1.4511 C 0 0 0 0 0 0 -3.1236 -1.5718 -1.1873 C 0 0 0 0 0 0 -2.9752 -2.2722 0.0220 C 0 0 0 0 0 0 -3.7522 -3.3558 0.2901 O 0 0 0 0 0 0 -0.4876 1.1363 -0.7537 C 0 0 0 0 0 0 -0.5645 1.8264 -1.8349 N 0 0 0 0 0 0 0.2773 2.8792 -1.9575 N 0 0 0 0 0 0 0.2925 3.7200 -3.0064 C 0 0 0 0 0 0 -0.4461 3.5871 -3.9825 O 0 0 0 0 0 0 1.3174 4.8613 -2.9890 C 0 0 0 0 0 0 1.4863 5.4723 -1.6786 N 0 0 3 0 0 0 0.9715 6.7118 -1.3854 N 0 0 0 0 0 0 1.3815 6.8581 -0.1296 C 0 0 0 0 0 0 1.1474 7.9542 0.7172 C 0 0 0 0 0 0 1.6802 7.9037 2.0259 C 0 0 0 0 0 0 2.4254 6.7775 2.4562 C 0 0 0 0 0 0 2.6463 5.6872 1.5833 C 0 0 0 0 0 0 2.1050 5.7626 0.2889 C 0 0 0 0 0 0 2.1971 4.8504 -0.6746 N 0 0 0 0 0 0 -1.2066 -1.2457 3.5012 H 0 0 0 0 0 0 -1.0829 -2.9374 3.9681 H 0 0 0 0 0 0 0.0081 -2.3034 2.7420 H 0 0 0 0 0 0 -0.4731 -0.4104 1.4197 H 0 0 0 0 0 0 -2.4365 0.0784 -2.3850 H 0 0 0 0 0 0 -3.8584 -1.8924 -1.9114 H 0 0 0 0 0 0 -3.5145 -3.6955 1.1423 H 0 0 0 0 0 0 0.2339 1.4084 0.0188 H 0 0 0 0 0 0 0.9128 3.0427 -1.1868 H 0 0 0 0 0 0 2.2811 4.4806 -3.3261 H 0 0 0 0 0 0 1.0110 5.6291 -3.7005 H 0 0 0 0 0 0 0.5784 8.8062 0.3755 H 0 0 0 0 0 0 1.5180 8.7316 2.7013 H 0 0 0 0 0 0 2.8291 6.7519 3.4582 H 0 0 0 0 0 0 3.2145 4.8249 1.8988 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 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 M END > ZINC00031246 > 20.7176 > 0.000142479 > 1 > ZINC00031246-34 $$$$ ZINC00031648 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1273 -0.3913 -0.8935 C 0 0 0 0 0 0 -2.1730 1.0250 -0.8063 O 0 0 0 0 0 0 -1.0936 1.6784 -0.2539 C 0 0 0 0 0 0 0.0800 1.0321 0.2071 C 0 0 0 0 0 0 1.1328 1.7821 0.7654 C 0 0 0 0 0 0 1.0311 3.1828 0.8623 C 0 0 0 0 0 0 -0.1264 3.8436 0.3914 C 0 0 0 0 0 0 -1.1828 3.0805 -0.1500 C 0 0 0 0 0 0 -0.2662 5.3334 0.4957 C 0 0 0 0 0 0 -1.3571 5.8645 0.6868 O 0 0 0 0 0 0 0.8587 6.0299 0.3001 N 0 0 0 0 0 0 0.9230 7.4851 0.3220 C 0 0 0 0 0 0 2.3525 7.9787 0.0577 C 0 0 0 0 0 0 2.4450 9.4925 0.0771 C 0 0 0 0 0 0 2.2414 10.2287 -1.1109 C 0 0 0 0 0 0 2.3226 11.6356 -1.0922 C 0 0 0 0 0 0 2.6024 12.3020 0.1156 C 0 0 0 0 0 0 2.8093 11.5759 1.3041 C 0 0 0 0 0 0 2.7280 10.1689 1.2843 C 0 0 0 0 0 0 2.7260 14.0884 0.1213 S 0 0 0 0 0 0 1.4566 14.6704 -0.3314 O 0 0 0 0 0 0 3.3591 14.5132 1.3766 O 0 0 0 0 0 0 3.8648 14.3927 -1.1028 N 0 0 0 0 0 0 -2.0315 -0.8486 0.0922 H 0 0 0 0 0 0 -3.0550 -0.7542 -1.3359 H 0 0 0 0 0 0 -1.3064 -0.7251 -1.5295 H 0 0 0 0 0 0 0.1938 -0.0394 0.1504 H 0 0 0 0 0 0 2.0177 1.2783 1.1264 H 0 0 0 0 0 0 1.8398 3.7393 1.3131 H 0 0 0 0 0 0 -2.0788 3.5789 -0.4933 H 0 0 0 0 0 0 1.6930 5.5067 0.0910 H 0 0 0 0 0 0 0.2405 7.8869 -0.4297 H 0 0 0 0 0 0 0.5718 7.8463 1.2906 H 0 0 0 0 0 0 3.0357 7.5733 0.8055 H 0 0 0 0 0 0 2.7037 7.6162 -0.9095 H 0 0 0 0 0 0 2.0193 9.7209 -2.0389 H 0 0 0 0 0 0 2.1682 12.2131 -1.9924 H 0 0 0 0 0 0 3.0252 12.1020 2.2230 H 0 0 0 0 0 0 2.8807 9.6146 2.1996 H 0 0 0 0 0 0 4.7895 14.1631 -0.7467 H 0 0 0 0 0 0 3.8088 15.3797 -1.3437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00031648 > -21.9913 > 0.000116989 > 1 > ZINC00031648-35 $$$$ ZINC00033458 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.9590 1.7251 0.3928 C 0 0 0 0 0 0 -1.0604 3.0125 -0.1770 C 0 0 0 0 0 0 0.0967 3.7917 -0.3948 C 0 0 0 0 0 0 1.3687 3.2933 -0.0456 C 0 0 0 0 0 0 1.4464 1.9906 0.5285 C 0 0 0 0 0 0 0.3014 1.2053 0.7502 C 0 0 0 0 0 0 2.7992 1.8101 0.7482 N 0 0 0 0 0 0 3.2781 1.0179 1.1417 H 0 0 0 0 0 0 3.4223 2.9211 0.3304 C 0 0 0 0 0 0 2.6239 3.8663 -0.1634 N 0 0 0 0 0 0 5.1621 3.0384 0.4620 S 0 0 0 0 0 0 5.3705 4.6907 -0.2658 C 0 0 0 0 0 0 6.8360 5.0536 -0.2666 C 0 0 0 0 0 0 7.5148 4.7652 -1.3713 N 0 0 0 0 0 0 8.7866 5.0630 -1.2482 C 0 0 0 0 0 0 9.4183 5.5955 -0.2267 N 0 0 0 0 0 0 8.6081 5.8298 0.7988 C 0 0 0 0 0 0 7.3072 5.5882 0.8528 N 0 0 0 0 0 0 9.1843 6.3832 1.9399 N 0 0 0 0 0 0 8.4952 6.4479 3.2295 C 0 0 0 0 0 0 8.9072 5.2426 4.0944 C 0 0 0 0 0 0 10.3230 5.2491 4.2757 O 0 0 0 0 0 0 11.0330 5.2018 3.0383 C 0 0 0 0 0 0 10.6298 6.4059 2.1671 C 0 0 0 0 0 0 9.5514 4.7892 -2.3362 N 0 0 0 0 0 0 -1.8531 1.1371 0.5549 H 0 0 0 0 0 0 -2.0312 3.4047 -0.4488 H 0 0 0 0 0 0 0.0214 4.7759 -0.8303 H 0 0 0 0 0 0 0.3802 0.2208 1.1861 H 0 0 0 0 0 0 4.9792 4.7011 -1.2838 H 0 0 0 0 0 0 4.8071 5.4257 0.3102 H 0 0 0 0 0 0 8.7675 7.3757 3.7330 H 0 0 0 0 0 0 7.4112 6.4789 3.1173 H 0 0 0 0 0 0 8.5904 4.3057 3.6328 H 0 0 0 0 0 0 8.4248 5.2965 5.0705 H 0 0 0 0 0 0 10.8281 4.2622 2.5224 H 0 0 0 0 0 0 12.1034 5.2264 3.2431 H 0 0 0 0 0 0 11.1943 6.4017 1.2346 H 0 0 0 0 0 0 10.8969 7.3347 2.6715 H 0 0 0 0 0 0 9.0632 4.6059 -3.1962 H 0 0 0 0 0 0 10.4589 5.2211 -2.3723 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 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 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 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 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 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00033458 > -237.879 > 7.03808e-05 > 1 > ZINC00033458-36 $$$$ ZINC00033458 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.0804 0.8624 -0.6526 C 0 0 0 0 0 0 1.0894 0.9850 0.3449 C 0 0 0 0 0 0 0.9863 2.1452 1.1440 C 0 0 0 0 0 0 1.9094 3.1570 0.8942 C 0 0 0 0 0 0 2.8952 3.0353 -0.1076 C 0 0 0 0 0 0 3.0104 1.8962 -0.8978 C 0 0 0 0 0 0 3.6272 4.2168 -0.0802 N 0 0 0 0 0 0 4.4542 4.4595 -0.6451 H 0 0 0 0 0 0 3.1468 5.0346 0.8895 C 0 0 0 0 0 0 3.7316 6.6324 1.3491 S 0 0 0 0 0 0 4.8821 7.2315 0.0677 C 0 0 0 0 0 0 6.0657 6.2920 -0.0649 C 0 0 0 0 0 0 5.9393 5.3153 -0.9645 N 0 0 0 0 0 0 7.0163 4.5527 -0.9905 C 0 0 0 0 0 0 8.0696 4.5876 -0.2165 N 0 0 0 0 0 0 8.0381 5.5927 0.6521 C 0 0 0 0 0 0 7.0532 6.4705 0.7924 N 0 0 0 0 0 0 9.1152 5.7150 1.5201 N 0 0 0 0 0 0 9.1147 6.5964 2.6889 C 0 0 0 0 0 0 8.7614 5.7821 3.9467 C 0 0 0 0 0 0 9.6999 4.7198 4.1072 O 0 0 0 0 0 0 9.7565 3.8490 2.9783 C 0 0 0 0 0 0 10.1101 4.6595 1.7177 C 0 0 0 0 0 0 6.9425 3.5139 -1.8587 N 0 0 0 0 0 0 2.1272 -0.0474 -1.2400 H 0 0 0 0 0 0 0.3959 0.1665 0.5005 H 0 0 0 0 0 0 0.2228 2.2182 1.9073 H 0 0 0 0 0 0 3.7701 1.7885 -1.6612 H 0 0 0 0 0 0 4.3594 7.3251 -0.8849 H 0 0 0 0 0 0 5.2324 8.2287 0.3381 H 0 0 0 0 0 0 10.1046 7.0399 2.8021 H 0 0 0 0 0 0 8.4265 7.4340 2.5748 H 0 0 0 0 0 0 7.7490 5.3809 3.8793 H 0 0 0 0 0 0 8.7943 6.4195 4.8307 H 0 0 0 0 0 0 8.8028 3.3334 2.8547 H 0 0 0 0 0 0 10.5119 3.0839 3.1592 H 0 0 0 0 0 0 10.1892 3.9983 0.8545 H 0 0 0 0 0 0 11.0947 5.1136 1.8342 H 0 0 0 0 0 0 6.4638 3.7139 -2.7219 H 0 0 0 0 0 0 7.8249 3.0357 -1.9768 H 0 0 0 0 0 0 2.1012 4.4042 1.4868 N 0 3 0 0 0 0 1.5722 4.8077 2.2494 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 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 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 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 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00033458 > -216.303 > 8.82306e-05 > 1 > ZINC00033458-37 $$$$ ZINC00034136 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.9452 -3.2285 -1.9822 C 0 0 0 0 0 0 -7.9780 -1.6978 -2.0025 C 0 0 0 0 0 0 -6.6861 -1.2003 -1.7024 O 0 0 0 0 0 0 -6.4822 0.1322 -1.6650 C 0 0 0 0 0 0 -7.3713 0.9585 -1.8817 O 0 0 0 0 0 0 -5.0748 0.4982 -1.3360 C 0 0 0 0 0 0 -4.7147 1.8611 -1.2579 C 0 0 0 0 0 0 -3.3939 2.2389 -0.9495 C 0 0 0 0 0 0 -2.4009 1.2629 -0.7109 C 0 0 0 0 0 0 -2.7611 -0.1007 -0.7886 C 0 0 0 0 0 0 -4.0818 -0.4807 -1.0975 C 0 0 0 0 0 0 -1.0305 1.6558 -0.3926 C 0 0 0 0 0 0 0.0790 0.9445 -0.0302 C 0 0 0 0 0 0 1.1286 1.8898 0.1399 C 0 0 0 0 0 0 0.5947 3.1184 -0.1352 C 0 0 0 0 0 0 -0.7202 2.9820 -0.4557 O 0 0 0 0 0 0 1.1751 4.4297 -0.1186 C 0 0 0 0 0 0 0.6583 5.6777 -0.1621 C 0 0 0 0 0 0 -0.7290 6.1022 -0.1832 C 0 0 0 0 0 0 -1.7738 5.4620 -0.1462 O 0 0 0 0 0 0 -0.6515 7.4319 -0.2269 N 0 0 0 0 0 0 0.5979 7.8936 -0.2250 C 0 0 0 0 0 0 0.9438 9.0674 -0.2565 O 0 0 0 0 0 0 1.4042 6.8379 -0.1786 N 0 0 0 0 0 0 -7.6452 -3.6004 -1.0023 H 0 0 0 0 0 0 -8.9283 -3.6401 -2.2103 H 0 0 0 0 0 0 -7.2409 -3.6146 -2.7194 H 0 0 0 0 0 0 -8.6970 -1.3264 -1.2707 H 0 0 0 0 0 0 -8.2935 -1.3405 -2.9840 H 0 0 0 0 0 0 -5.4551 2.6291 -1.4342 H 0 0 0 0 0 0 -3.1529 3.2922 -0.8940 H 0 0 0 0 0 0 -2.0266 -0.8732 -0.6137 H 0 0 0 0 0 0 -4.3214 -1.5329 -1.1489 H 0 0 0 0 0 0 0.1235 -0.1258 0.0983 H 0 0 0 0 0 0 2.1503 1.6918 0.4291 H 0 0 0 0 0 0 2.2538 4.3893 -0.1017 H 0 0 0 0 0 0 -1.4603 8.0288 -0.2496 H 0 0 0 0 0 0 2.4105 6.8727 -0.1681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC00034136 > -12.3459 > 9.13351e-05 > 1 > ZINC00034136-38 $$$$ ZINC00035578 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.9848 -2.4418 1.2420 C 0 0 0 0 0 0 0.0332 -1.2617 1.1034 C 0 0 0 0 0 0 -1.0379 -1.2333 1.7023 O 0 0 0 0 0 0 0.4691 -0.2430 0.2642 N 0 0 0 0 0 0 -0.5008 1.0266 -0.3482 S 0 0 0 0 0 0 0.4291 1.9690 -0.9873 O 0 0 0 0 0 0 -1.5898 0.4174 -1.1261 O 0 0 0 0 0 0 -1.1798 1.7925 1.1247 C 0 0 0 0 0 0 -2.5311 1.5969 1.4648 C 0 0 0 0 0 0 -3.0510 2.1938 2.6303 C 0 0 0 0 0 0 -2.2296 2.9954 3.4546 C 0 0 0 0 0 0 -0.8683 3.1805 3.1025 C 0 0 0 0 0 0 -0.3472 2.5828 1.9376 C 0 0 0 0 0 0 -2.8284 3.5453 4.6216 N 0 0 0 0 0 0 -2.3968 4.5365 5.4212 C 0 0 0 0 0 0 -1.3584 5.1705 5.2473 O 0 0 0 0 0 0 -3.3094 4.8663 6.6049 C 0 0 0 0 0 0 -2.7370 5.9461 7.5403 C 0 0 0 0 0 0 -3.6682 6.2328 8.7028 C 0 0 0 0 0 0 -4.6635 7.2253 8.5846 C 0 0 0 0 0 0 -5.5338 7.4855 9.6612 C 0 0 0 0 0 0 -5.4124 6.7538 10.8584 C 0 0 0 0 0 0 -4.4201 5.7616 10.9789 C 0 0 0 0 0 0 -3.5495 5.5009 9.9028 C 0 0 0 0 0 0 1.9477 -2.1149 1.6337 H 0 0 0 0 0 0 0.5705 -3.1810 1.9281 H 0 0 0 0 0 0 1.1388 -2.9231 0.2764 H 0 0 0 0 0 0 1.3395 -0.3111 -0.2531 H 0 0 0 0 0 0 -3.1553 0.9777 0.8368 H 0 0 0 0 0 0 -4.0887 2.0273 2.8803 H 0 0 0 0 0 0 -0.1996 3.7702 3.7113 H 0 0 0 0 0 0 0.6873 2.7260 1.6623 H 0 0 0 0 0 0 -3.7278 3.1635 4.8663 H 0 0 0 0 0 0 -4.2743 5.1948 6.2178 H 0 0 0 0 0 0 -3.4868 3.9525 7.1728 H 0 0 0 0 0 0 -1.7650 5.6350 7.9269 H 0 0 0 0 0 0 -2.5597 6.8701 6.9873 H 0 0 0 0 0 0 -4.7624 7.7909 7.6691 H 0 0 0 0 0 0 -6.2938 8.2477 9.5688 H 0 0 0 0 0 0 -6.0791 6.9546 11.6845 H 0 0 0 0 0 0 -4.3258 5.2011 11.8976 H 0 0 0 0 0 0 -2.7904 4.7383 10.0026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00035578 > -35.5803 > 9.8023e-05 > 1 > ZINC00035578-39 $$$$ ZINC00035660 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -4.4169 6.5905 9.8752 C 0 0 0 0 0 0 -4.7235 6.0082 8.5110 C 0 0 0 0 0 0 -6.0437 5.6484 8.1741 C 0 0 0 0 0 0 -6.3278 5.1236 6.8993 C 0 0 0 0 0 0 -5.2926 4.9493 5.9600 C 0 0 0 0 0 0 -3.9607 5.2920 6.2940 C 0 0 0 0 0 0 -3.6888 5.8357 7.5684 C 0 0 0 0 0 0 -2.8449 5.1247 5.3028 C 0 0 0 0 0 0 -1.8982 5.9090 5.2864 O 0 0 0 0 0 0 -2.9418 4.0216 4.5418 N 0 0 0 0 0 0 -2.0878 3.5694 3.5006 C 0 0 0 0 0 0 -2.1702 2.2055 3.1404 C 0 0 0 0 0 0 -1.3674 1.6917 2.1025 C 0 0 0 0 0 0 -0.4855 2.5454 1.4146 C 0 0 0 0 0 0 -0.3992 3.9079 1.7558 C 0 0 0 0 0 0 -1.2021 4.4212 2.7939 C 0 0 0 0 0 0 0.5258 1.8781 0.0912 S 0 0 0 0 0 0 1.0661 0.5796 0.5195 O 0 0 0 0 0 0 1.4269 2.9256 -0.4110 O 0 0 0 0 0 0 -0.5930 1.5272 -1.1561 N 0 0 0 0 0 0 -1.5003 2.4304 -1.6981 C 0 0 0 0 0 0 -1.8461 3.4633 -1.1332 O 0 0 0 0 0 0 -2.0516 2.0559 -3.0666 C 0 0 0 0 0 0 -3.4095 6.3224 10.1948 H 0 0 0 0 0 0 -4.4888 7.6779 9.8436 H 0 0 0 0 0 0 -5.1170 6.2206 10.6247 H 0 0 0 0 0 0 -6.8444 5.7837 8.8872 H 0 0 0 0 0 0 -7.3439 4.8634 6.6397 H 0 0 0 0 0 0 -5.5354 4.5676 4.9789 H 0 0 0 0 0 0 -2.6758 6.1207 7.8188 H 0 0 0 0 0 0 -3.7100 3.4200 4.7885 H 0 0 0 0 0 0 -2.8420 1.5389 3.6613 H 0 0 0 0 0 0 -1.4172 0.6481 1.8288 H 0 0 0 0 0 0 0.2727 4.5558 1.2118 H 0 0 0 0 0 0 -1.1276 5.4742 3.0230 H 0 0 0 0 0 0 -0.2784 0.7216 -1.6869 H 0 0 0 0 0 0 -2.5538 1.0895 -3.0280 H 0 0 0 0 0 0 -2.7735 2.8026 -3.3987 H 0 0 0 0 0 0 -1.2482 2.0100 -3.8016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00035660 > -26.5905 > 9.4753e-05 > 1 > ZINC00035660-40 $$$$ ZINC00035663 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.7355 -3.8539 1.8839 C 0 0 0 0 0 0 -4.8651 -3.0616 0.5679 C 0 0 0 0 0 0 -6.0797 -2.1182 0.7065 C 0 0 0 0 0 0 -5.1582 -4.0363 -0.5896 C 0 0 0 0 0 0 -3.5504 -2.3110 0.2873 C 0 0 0 0 0 0 -2.3491 -3.0433 0.1413 C 0 0 0 0 0 0 -1.1280 -2.3921 -0.1177 C 0 0 0 0 0 0 -1.0747 -0.9878 -0.2258 C 0 0 0 0 0 0 -2.2723 -0.2480 -0.1006 C 0 0 0 0 0 0 -3.4935 -0.9016 0.1575 C 0 0 0 0 0 0 0.2346 -0.3102 -0.5114 C 0 0 0 0 0 0 1.0799 -0.8583 -1.2156 O 0 0 0 0 0 0 0.3938 0.8705 0.1111 N 0 0 0 0 0 0 1.4767 1.7895 0.0549 C 0 0 0 0 0 0 1.2290 3.1034 0.5126 C 0 0 0 0 0 0 2.2541 4.0701 0.4998 C 0 0 0 0 0 0 3.5360 3.7214 0.0384 C 0 0 0 0 0 0 3.8028 2.4148 -0.4104 C 0 0 0 0 0 0 2.7764 1.4490 -0.3994 C 0 0 0 0 0 0 4.8228 4.9664 0.0200 S 0 0 0 0 0 0 4.7805 5.7331 1.2715 O 0 0 0 0 0 0 6.0677 4.3570 -0.4648 O 0 0 0 0 0 0 4.3032 6.0148 -1.2109 N 0 0 0 0 0 0 -4.5072 -3.1916 2.7197 H 0 0 0 0 0 0 -5.6594 -4.3803 2.1255 H 0 0 0 0 0 0 -3.9452 -4.6030 1.8375 H 0 0 0 0 0 0 -6.2535 -1.5479 -0.2067 H 0 0 0 0 0 0 -6.9938 -2.6775 0.9086 H 0 0 0 0 0 0 -5.9509 -1.4134 1.5287 H 0 0 0 0 0 0 -4.3781 -4.7892 -0.7014 H 0 0 0 0 0 0 -6.0966 -4.5698 -0.4347 H 0 0 0 0 0 0 -5.2355 -3.5055 -1.5393 H 0 0 0 0 0 0 -2.3532 -4.1200 0.2226 H 0 0 0 0 0 0 -0.2242 -2.9747 -0.2331 H 0 0 0 0 0 0 -2.2727 0.8258 -0.2168 H 0 0 0 0 0 0 -4.3797 -0.2926 0.2441 H 0 0 0 0 0 0 -0.4019 1.1498 0.6606 H 0 0 0 0 0 0 0.2504 3.3864 0.8725 H 0 0 0 0 0 0 2.0725 5.0786 0.8428 H 0 0 0 0 0 0 4.7930 2.1554 -0.7562 H 0 0 0 0 0 0 3.0173 0.4518 -0.7368 H 0 0 0 0 0 0 4.4753 5.5691 -2.1091 H 0 0 0 0 0 0 4.8367 6.8778 -1.1337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00035663 > -16.0755 > 0.000139041 > 1 > ZINC00035663-41 $$$$ ZINC00036871 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6729 2.6873 -11.9217 C 0 0 0 0 0 0 -2.5859 3.2675 -11.2421 C 0 0 0 0 0 0 -2.2279 2.6908 -10.0148 C 0 0 0 0 0 0 -2.9546 1.5765 -9.5199 C 0 0 0 0 0 0 -2.4334 1.1715 -8.3013 N 0 0 0 0 0 0 -0.5693 3.6601 -9.0881 H 0 0 0 0 0 0 -1.4248 2.0186 -8.0741 C 0 0 0 0 0 0 -1.2731 2.9371 -9.0736 N 0 0 0 0 0 0 -0.3336 2.0819 -6.7128 S 0 0 0 0 0 0 -1.0151 0.6672 -5.7992 C 0 0 0 0 0 0 -0.2360 0.4753 -4.5205 C 0 0 0 0 0 0 0.8120 -0.3376 -4.5861 N 0 0 0 0 0 0 1.4510 -0.3914 -3.4418 C 0 0 0 0 0 0 1.1764 0.2137 -2.3093 N 0 0 0 0 0 0 0.1002 0.9889 -2.3957 C 0 0 0 0 0 0 -0.6550 1.1686 -3.4704 N 0 0 0 0 0 0 -0.2756 1.6865 -1.2392 N 0 0 0 0 0 0 0.5527 1.7081 -0.0233 C 0 0 0 0 0 0 -0.2841 1.6271 1.2654 C 0 0 0 0 0 0 -1.3533 2.7222 1.3019 C 0 0 0 0 0 0 -2.2147 2.6249 0.0401 C 0 0 0 0 0 0 -1.3505 2.6915 -1.2312 C 0 0 0 0 0 0 2.5425 -1.1992 -3.4285 N 0 0 0 0 0 0 -3.9858 1.0201 -10.1567 N 0 0 0 0 0 0 -4.3288 1.5787 -11.3405 C 0 0 0 0 0 0 -4.0070 3.0777 -12.8740 H 0 0 0 0 0 0 -2.0559 4.1156 -11.6496 H 0 0 0 0 0 0 -0.9592 -0.2331 -6.4125 H 0 0 0 0 0 0 -2.0675 0.8427 -5.5730 H 0 0 0 0 0 0 1.2744 0.8915 -0.0058 H 0 0 0 0 0 0 1.1404 2.6265 -0.0305 H 0 0 0 0 0 0 -0.7585 0.6467 1.3283 H 0 0 0 0 0 0 0.3671 1.7103 2.1362 H 0 0 0 0 0 0 -0.8795 3.7032 1.3542 H 0 0 0 0 0 0 -1.9721 2.6201 2.1938 H 0 0 0 0 0 0 -2.9538 3.4267 0.0284 H 0 0 0 0 0 0 -2.7756 1.6893 0.0481 H 0 0 0 0 0 0 -0.8929 3.6770 -1.3212 H 0 0 0 0 0 0 -2.0125 2.5896 -2.0910 H 0 0 0 0 0 0 2.9001 -1.4566 -2.5245 H 0 0 0 0 0 0 2.6289 -1.8498 -4.1904 H 0 0 0 0 0 0 -5.1659 1.1193 -11.8473 H 0 0 0 0 0 0 1 25 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 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC00036871 > -244.909 > 0.000138167 > 1 > ZINC00036871-42 $$$$ ZINC00037147 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -7.2394 9.8875 0.0542 C 0 0 0 0 0 0 -5.8659 10.3366 0.1227 N 0 0 0 0 0 0 -5.3778 11.6275 0.0605 C 0 0 0 0 0 0 -4.0241 11.5135 0.1538 C 0 0 0 0 0 0 -3.7510 10.1263 0.3179 C 0 0 0 0 0 0 -4.8806 9.4165 0.2664 N 0 0 0 0 0 0 -2.3711 9.5846 0.5558 C 0 0 0 0 0 0 -1.4644 10.2636 1.0349 O 0 0 0 0 0 0 -2.2429 8.2998 0.2001 N 0 0 0 0 0 0 -1.1014 7.5779 0.3143 N 0 0 0 0 0 0 -1.1318 6.3536 -0.0793 C 0 0 0 0 0 0 0.0476 5.4469 -0.0198 C 0 0 0 0 0 0 -0.1243 4.0251 0.0058 C 0 0 0 0 0 0 -1.4021 3.4003 0.0391 C 0 0 0 0 0 0 -1.5312 1.9984 0.0592 C 0 0 0 0 0 0 -0.3878 1.1835 0.0512 C 0 0 0 0 0 0 0.8861 1.7750 0.0301 C 0 0 0 0 0 0 1.0210 3.1789 0.0118 C 0 0 0 0 0 0 2.3155 3.7265 0.0032 C 0 0 0 0 0 0 2.4884 5.1167 -0.0056 C 0 0 0 0 0 0 1.3753 5.9734 -0.0150 C 0 0 0 0 0 0 1.6449 7.3139 -0.0334 O 0 0 0 0 0 0 -3.0717 12.6231 0.0793 N 0 3 0 0 0 0 -3.3552 13.6396 0.7031 O 0 0 0 0 0 0 -2.1156 12.5111 -0.6783 O 0 5 0 0 0 0 -7.3727 9.2410 -0.8137 H 0 0 0 0 0 0 -7.4896 9.3292 0.9569 H 0 0 0 0 0 0 -7.9121 10.7411 -0.0320 H 0 0 0 0 0 0 -6.0080 12.4963 -0.0594 H 0 0 0 0 0 0 -3.0686 7.8338 -0.1507 H 0 0 0 0 0 0 -2.0610 5.9585 -0.4884 H 0 0 0 0 0 0 -2.3195 3.9652 0.0632 H 0 0 0 0 0 0 -2.5126 1.5467 0.0850 H 0 0 0 0 0 0 -0.4862 0.1075 0.0676 H 0 0 0 0 0 0 1.7623 1.1425 0.0316 H 0 0 0 0 0 0 3.1849 3.0853 0.0089 H 0 0 0 0 0 0 3.4852 5.5336 -0.0080 H 0 0 0 0 0 0 0.8593 7.8353 0.1019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00037147 > 23.8417 > 7.50511e-05 > 1 > ZINC00037147-43 $$$$ ZINC00037928 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.5362 1.0529 -6.0381 C 0 0 0 0 0 0 0.9850 0.9588 -4.6304 C 0 0 0 0 0 0 0.5291 -0.2750 -4.1285 C 0 0 0 0 0 0 0.0193 -0.3626 -2.8193 C 0 0 0 0 0 0 -0.0404 0.7861 -1.9912 C 0 0 0 0 0 0 0.4212 2.0205 -2.5012 C 0 0 0 0 0 0 0.9314 2.1045 -3.8134 C 0 0 0 0 0 0 0.3689 3.2642 -1.6350 C 0 0 0 0 0 0 -0.5254 0.7783 -0.7010 O 0 0 0 0 0 0 -1.0144 -0.4528 -0.1680 C 0 0 0 0 0 0 -1.5102 -0.2295 1.2625 C 0 0 0 0 0 0 -1.9165 -1.1859 1.9192 O 0 0 0 0 0 0 -1.4485 1.0364 1.7094 N 0 0 0 0 0 0 -1.8135 1.5809 2.9690 C 0 0 0 0 0 0 -1.3033 2.8583 3.2915 C 0 0 0 0 0 0 -1.6319 3.4692 4.5180 C 0 0 0 0 0 0 -2.4826 2.8068 5.4212 C 0 0 0 0 0 0 -3.0074 1.5387 5.1104 C 0 0 0 0 0 0 -2.6766 0.9274 3.8843 C 0 0 0 0 0 0 -2.8784 3.5938 6.9800 S 0 0 0 0 0 0 -3.2323 4.9989 6.7431 O 0 0 0 0 0 0 -3.7514 2.7032 7.7553 O 0 0 0 0 0 0 -1.3812 3.5979 7.7819 N 0 0 0 0 0 0 1.0927 0.2938 -6.6832 H 0 0 0 0 0 0 1.3235 2.0293 -6.4743 H 0 0 0 0 0 0 2.6166 0.9081 -6.0292 H 0 0 0 0 0 0 0.5684 -1.1615 -4.7449 H 0 0 0 0 0 0 -0.3189 -1.3283 -2.4769 H 0 0 0 0 0 0 1.2838 3.0514 -4.1963 H 0 0 0 0 0 0 0.7563 4.1367 -2.1612 H 0 0 0 0 0 0 -0.6596 3.4742 -1.3407 H 0 0 0 0 0 0 0.9640 3.1194 -0.7332 H 0 0 0 0 0 0 -1.8435 -0.8318 -0.7672 H 0 0 0 0 0 0 -0.2250 -1.2056 -0.1484 H 0 0 0 0 0 0 -1.0304 1.6643 1.0369 H 0 0 0 0 0 0 -0.6506 3.3786 2.6055 H 0 0 0 0 0 0 -1.2422 4.4433 4.7765 H 0 0 0 0 0 0 -3.6645 1.0412 5.8090 H 0 0 0 0 0 0 -3.1043 -0.0399 3.6656 H 0 0 0 0 0 0 -1.1831 2.6523 8.1008 H 0 0 0 0 0 0 -1.4511 4.2334 8.5735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00037928 > -19.2204 > 4.78302e-05 > 1 > ZINC00037928-44 $$$$ ZINC00041963 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.5200 7.3170 4.5251 C 0 0 0 0 0 0 -2.5829 6.5403 3.7760 C 0 0 0 0 0 0 -2.7545 6.7325 2.3906 C 0 0 0 0 0 0 -3.7400 6.0094 1.6923 C 0 0 0 0 0 0 -4.5582 5.0796 2.3702 C 0 0 0 0 0 0 -4.3907 4.8985 3.7591 C 0 0 0 0 0 0 -3.4053 5.6217 4.4585 C 0 0 0 0 0 0 -5.5019 4.3666 1.7301 N 0 0 0 0 0 0 -5.5579 3.8491 0.0871 S 0 0 0 0 0 0 -5.7223 5.0666 -0.7204 O 0 0 0 0 0 0 -6.5613 2.7754 0.0744 O 0 0 0 0 0 0 -3.9349 3.1405 -0.1887 C 0 0 0 0 0 0 -3.6319 1.8795 0.3565 C 0 0 0 0 0 0 -2.3528 1.3226 0.1590 C 0 0 0 0 0 0 -1.3717 2.0245 -0.5759 C 0 0 0 0 0 0 -1.6927 3.2889 -1.1301 C 0 0 0 0 0 0 -2.9723 3.8455 -0.9348 C 0 0 0 0 0 0 -0.1103 1.3946 -0.7374 N 0 0 0 0 0 0 1.0834 1.9447 -1.1715 C 0 0 0 0 0 0 1.2998 3.1042 -1.5178 O 0 0 0 0 0 0 2.0067 0.9809 -1.1467 O 0 0 0 0 0 0 3.3310 1.2877 -1.5486 C 0 0 0 0 0 0 -1.7965 7.4499 5.5714 H 0 0 0 0 0 0 -0.5684 6.7865 4.4854 H 0 0 0 0 0 0 -1.3807 8.3058 4.0870 H 0 0 0 0 0 0 -2.1353 7.4384 1.8562 H 0 0 0 0 0 0 -3.8649 6.1897 0.6350 H 0 0 0 0 0 0 -5.0094 4.1986 4.3013 H 0 0 0 0 0 0 -3.2846 5.4673 5.5210 H 0 0 0 0 0 0 -6.1691 3.8837 2.3075 H 0 0 0 0 0 0 -4.3848 1.3497 0.9213 H 0 0 0 0 0 0 -2.1319 0.3537 0.5825 H 0 0 0 0 0 0 -0.9797 3.8507 -1.7145 H 0 0 0 0 0 0 -3.2196 4.8094 -1.3550 H 0 0 0 0 0 0 -0.0320 0.4284 -0.4647 H 0 0 0 0 0 0 3.9586 0.4001 -1.4726 H 0 0 0 0 0 0 3.3522 1.6337 -2.5829 H 0 0 0 0 0 0 3.7591 2.0646 -0.9138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00041963 > -28.8165 > 4.55831e-05 > 1 > ZINC00041963-45 $$$$ ZINC00041963 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.2262 7.9741 4.9638 C 0 0 0 0 0 0 -2.9816 6.9720 4.1185 C 0 0 0 0 0 0 -2.9455 7.0561 2.7142 C 0 0 0 0 0 0 -3.6452 6.1212 1.9285 C 0 0 0 0 0 0 -4.3965 5.0779 2.5215 C 0 0 0 0 0 0 -4.4194 5.0098 3.9328 C 0 0 0 0 0 0 -3.7226 5.9411 4.7257 C 0 0 0 0 0 0 -5.2490 3.9124 0.1956 S 0 0 0 0 0 0 -5.2772 5.1415 -0.6193 O 0 0 0 0 0 0 -6.2488 2.8747 -0.1161 O 0 0 0 0 0 0 -3.6568 3.1241 -0.1301 C 0 0 0 0 0 0 -3.4515 1.7876 0.2622 C 0 0 0 0 0 0 -2.2134 1.1647 0.0092 C 0 0 0 0 0 0 -1.1764 1.8668 -0.6446 C 0 0 0 0 0 0 -1.3920 3.2104 -1.0396 C 0 0 0 0 0 0 -2.6306 3.8345 -0.7846 C 0 0 0 0 0 0 0.0445 1.1683 -0.8459 N 0 0 0 0 0 0 1.1490 1.5356 -1.5925 C 0 0 0 0 0 0 1.3140 2.5487 -2.2703 O 0 0 0 0 0 0 2.0592 0.5631 -1.4705 O 0 0 0 0 0 0 3.2976 0.6966 -2.1449 C 0 0 0 0 0 0 -2.7097 8.1066 5.9316 H 0 0 0 0 0 0 -1.2063 7.6271 5.1287 H 0 0 0 0 0 0 -2.1875 8.9438 4.4678 H 0 0 0 0 0 0 -2.3819 7.8361 2.2258 H 0 0 0 0 0 0 -3.5917 6.2251 0.8542 H 0 0 0 0 0 0 -4.9806 4.2262 4.4218 H 0 0 0 0 0 0 -3.7618 5.8546 5.8004 H 0 0 0 0 0 0 -4.2535 1.2598 0.7582 H 0 0 0 0 0 0 -2.0727 0.1420 0.3236 H 0 0 0 0 0 0 -0.6256 3.7899 -1.5296 H 0 0 0 0 0 0 -2.8043 4.8599 -1.0782 H 0 0 0 0 0 0 0.1309 0.2708 -0.4016 H 0 0 0 0 0 0 3.9259 -0.1709 -1.9451 H 0 0 0 0 0 0 3.1458 0.7689 -3.2227 H 0 0 0 0 0 0 3.8277 1.5885 -1.8081 H 0 0 0 0 0 0 -5.0838 4.1501 1.8123 N 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 8 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC00041963 > 64.5275 > 7.79237e-05 > 1 > ZINC00041963-46 $$$$ ZINC00042824 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 12.9104 6.1737 -1.6492 C 0 0 0 0 0 0 11.7733 5.7347 -2.5489 C 0 0 0 0 0 0 12.0494 5.0660 -3.7610 C 0 0 0 0 0 0 10.9921 4.6609 -4.6002 C 0 0 0 0 0 0 9.6620 4.9277 -4.2232 C 0 0 0 0 0 0 9.3791 5.6007 -3.0188 C 0 0 0 0 0 0 10.4376 6.0039 -2.1804 C 0 0 0 0 0 0 8.3204 4.3954 -5.2849 S 0 0 0 0 0 0 8.7970 4.4015 -6.6741 O 0 0 0 0 0 0 7.0880 5.0981 -4.8976 O 0 0 0 0 0 0 8.1277 2.7460 -4.8463 N 0 0 2 0 0 0 7.5270 2.3921 -3.5534 C 0 0 0 0 0 0 5.9942 2.2874 -3.6684 C 0 0 0 0 0 0 5.3175 2.1213 -2.3055 C 0 0 0 0 0 0 5.8379 1.3988 -1.4571 O 0 0 0 0 0 0 4.1783 2.8132 -2.1266 N 0 0 0 0 0 0 3.3269 2.8755 -0.9878 C 0 0 0 0 0 0 2.4070 3.9450 -0.9299 C 0 0 0 0 0 0 1.5202 4.0677 0.1572 C 0 0 0 0 0 0 1.5404 3.1176 1.1949 C 0 0 0 0 0 0 2.4447 2.0418 1.1439 C 0 0 0 0 0 0 3.3321 1.9160 0.0558 C 0 0 0 0 0 0 2.4523 1.1236 2.1523 O 0 0 0 0 0 0 13.2282 7.1835 -1.9098 H 0 0 0 0 0 0 12.6038 6.1698 -0.6027 H 0 0 0 0 0 0 13.7678 5.5074 -1.7493 H 0 0 0 0 0 0 13.0703 4.8648 -4.0535 H 0 0 0 0 0 0 11.1919 4.1540 -5.5332 H 0 0 0 0 0 0 8.3534 5.8035 -2.7464 H 0 0 0 0 0 0 10.2192 6.5216 -1.2570 H 0 0 0 0 0 0 8.9434 2.1952 -5.1087 H 0 0 0 0 0 0 7.8075 3.1318 -2.8020 H 0 0 0 0 0 0 7.9365 1.4375 -3.2199 H 0 0 0 0 0 0 5.7252 1.4354 -4.2932 H 0 0 0 0 0 0 5.5925 3.1717 -4.1627 H 0 0 0 0 0 0 3.9216 3.4150 -2.8937 H 0 0 0 0 0 0 2.3756 4.6865 -1.7153 H 0 0 0 0 0 0 0.8229 4.8915 0.1972 H 0 0 0 0 0 0 0.8606 3.2113 2.0296 H 0 0 0 0 0 0 4.0055 1.0736 0.0310 H 0 0 0 0 0 0 3.1160 0.4587 2.0480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00042824 > -2.3731 > 0.000149775 > 1 > 11_S_8_12_31 > 11_S_8_12_31 > ZINC00042824-47 $$$$ ZINC00044363 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.4073 -0.0147 -2.0570 C 0 0 0 0 0 0 -1.7592 0.5800 -1.6954 C 0 0 0 0 0 0 -2.8928 0.1832 -2.4349 C 0 0 0 0 0 0 -4.1646 0.7026 -2.1283 C 0 0 0 0 0 0 -4.3147 1.6217 -1.0741 C 0 0 0 0 0 0 -3.1918 2.0219 -0.3275 C 0 0 0 0 0 0 -1.9119 1.5084 -0.6332 C 0 0 0 0 0 0 -0.7934 1.9650 0.1219 N 0 0 0 0 0 0 -0.0651 3.1809 -0.3008 C 0 0 0 0 0 0 -0.6469 3.9133 -1.4376 N 0 0 0 0 0 0 -1.6052 4.8630 -1.3056 C 0 0 0 0 0 0 -2.1421 5.2659 -0.2739 O 0 0 0 0 0 0 -1.9091 5.3437 -2.6754 C 0 0 0 0 0 0 -2.8269 6.3085 -3.1204 C 0 0 0 0 0 0 -2.8826 6.5431 -4.5158 C 0 0 0 0 0 0 -2.0417 5.8264 -5.4104 C 0 0 0 0 0 0 -1.1277 4.8600 -4.9271 C 0 0 0 0 0 0 -1.0992 4.6530 -3.5394 C 0 0 0 0 0 0 -0.2731 3.7294 -2.7281 C 0 0 0 0 0 0 0.5850 2.9680 -3.1737 O 0 0 0 0 0 0 -2.1133 6.0669 -6.7246 N 0 0 0 0 0 0 -0.3750 1.3070 1.2323 C 0 0 0 0 0 0 0.6068 1.6658 1.8828 O 0 0 0 0 0 0 -1.1394 0.0679 1.7028 C 0 0 0 0 0 0 -0.2441 -0.9400 -1.5047 H 0 0 0 0 0 0 -0.3589 -0.2419 -3.1223 H 0 0 0 0 0 0 0.4171 0.6622 -1.8360 H 0 0 0 0 0 0 -2.7919 -0.5253 -3.2448 H 0 0 0 0 0 0 -5.0265 0.3936 -2.7023 H 0 0 0 0 0 0 -5.2907 2.0214 -0.8387 H 0 0 0 0 0 0 -3.3140 2.7360 0.4757 H 0 0 0 0 0 0 0.0080 3.8624 0.5500 H 0 0 0 0 0 0 0.9638 2.9022 -0.5382 H 0 0 0 0 0 0 -3.4593 6.8432 -2.4260 H 0 0 0 0 0 0 -3.5777 7.2789 -4.8938 H 0 0 0 0 0 0 -0.4757 4.2977 -5.5805 H 0 0 0 0 0 0 -1.5279 5.5792 -7.3876 H 0 0 0 0 0 0 -2.7493 6.7518 -7.1070 H 0 0 0 0 0 0 -2.1771 0.3168 1.9237 H 0 0 0 0 0 0 -1.1190 -0.7110 0.9412 H 0 0 0 0 0 0 -0.6885 -0.3348 2.6097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 21 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 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00044363 > 27.2497 > 0.000120853 > 1 > ZINC00044363-48 $$$$ ZINC00046565 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.0212 -6.9603 -0.2628 C 0 0 0 0 0 0 -3.8600 -6.4900 0.5393 N 0 3 0 0 0 0 -2.6633 -7.2539 0.0873 C 0 0 0 0 0 0 -4.0885 -6.8211 1.9714 C 0 0 0 0 0 0 -3.6979 -4.9629 0.3771 C 0 0 0 0 0 0 -4.7607 -4.1110 0.7666 C 0 0 0 0 0 0 -4.6377 -2.7130 0.6370 C 0 0 0 0 0 0 -3.4580 -2.1394 0.1179 C 0 0 0 0 0 0 -2.4011 -2.9917 -0.2726 C 0 0 0 0 0 0 -2.5126 -4.3899 -0.1474 C 0 0 0 0 0 0 -3.3345 -0.6692 -0.0005 C 0 0 0 0 0 0 -2.3187 -0.0804 -0.4822 N 0 0 0 0 0 0 -2.3272 1.3163 -0.4882 C 0 0 0 0 0 0 -2.8680 1.9338 -1.6376 C 0 0 0 0 0 0 -2.8983 3.3304 -1.7631 C 0 0 0 0 0 0 -2.3666 4.1302 -0.7412 C 0 0 0 0 0 0 -1.8028 3.5405 0.4111 C 0 0 0 0 0 0 -1.7817 2.1227 0.5631 C 0 0 0 0 0 0 -1.1762 1.5422 1.8332 C 0 0 0 0 0 0 -1.2341 0.3536 2.1385 O 0 0 0 0 0 0 -0.5640 2.4090 2.6572 N 0 0 0 0 0 0 -0.1355 2.1251 3.5242 H 0 0 0 0 0 0 -0.5893 3.8224 2.4857 N 0 0 0 0 0 0 -0.1504 4.3276 3.2401 H 0 0 0 0 0 0 -1.2079 4.4339 1.4666 C 0 0 0 0 0 0 -1.2686 5.6561 1.3958 O 0 0 0 0 0 0 -4.8970 -6.6987 -1.3152 H 0 0 0 0 0 0 -5.1388 -8.0437 -0.2032 H 0 0 0 0 0 0 -5.9597 -6.5190 0.0744 H 0 0 0 0 0 0 -1.7750 -6.9825 0.6604 H 0 0 0 0 0 0 -2.8042 -8.3292 0.2114 H 0 0 0 0 0 0 -2.4539 -7.0814 -0.9700 H 0 0 0 0 0 0 -5.0077 -6.3766 2.3545 H 0 0 0 0 0 0 -4.1658 -7.8985 2.1278 H 0 0 0 0 0 0 -3.2668 -6.4553 2.5899 H 0 0 0 0 0 0 -5.6813 -4.5050 1.1722 H 0 0 0 0 0 0 -5.4557 -2.0743 0.9436 H 0 0 0 0 0 0 -1.4879 -2.5635 -0.6667 H 0 0 0 0 0 0 -1.6640 -4.9786 -0.4615 H 0 0 0 0 0 0 -4.1851 -0.0865 0.3679 H 0 0 0 0 0 0 -3.2607 1.3292 -2.4425 H 0 0 0 0 0 0 -3.3159 3.7885 -2.6482 H 0 0 0 0 0 0 -2.3799 5.2067 -0.8500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M CHG 1 2 1 M END > ZINC00046565 > 59.8575 > 4.44275e-05 > 1 > ZINC00046565-49 $$$$ ZINC00046591 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3448 5.9562 -0.4823 C 0 0 0 0 0 0 3.1529 5.2301 -0.2404 O 0 0 0 0 0 0 2.8695 4.1584 -1.0026 C 0 0 0 0 0 0 3.5969 3.7637 -1.9158 O 0 0 0 0 0 0 1.5848 3.4974 -0.6292 C 0 0 0 0 0 0 1.1589 2.3573 -1.3460 C 0 0 0 0 0 0 -0.0483 1.7105 -1.0172 C 0 0 0 0 0 0 -0.8532 2.1845 0.0396 C 0 0 0 0 0 0 -0.4357 3.3328 0.7539 C 0 0 0 0 0 0 0.7720 3.9790 0.4240 C 0 0 0 0 0 0 -2.0634 1.4833 0.2976 N 0 0 0 0 0 0 -2.8760 1.5361 1.3683 C 0 0 0 0 0 0 -2.6790 2.2292 2.3651 O 0 0 0 0 0 0 -4.1137 0.6374 1.3193 C 0 0 0 0 0 0 -5.4415 1.4292 1.4269 C 0 0 1 0 0 0 -5.3253 2.3759 0.8960 H 0 0 0 0 0 0 -6.5802 0.6996 0.6817 C 0 0 0 0 0 0 -6.4378 0.3466 -0.4853 O 0 0 0 0 0 0 -7.7241 0.4750 1.3421 N 0 0 0 0 0 0 -7.9453 0.8591 2.6888 C 0 0 0 0 0 0 -9.1832 0.5819 3.3036 C 0 0 0 0 0 0 -9.4016 0.9610 4.6431 C 0 0 0 0 0 0 -8.3853 1.6154 5.3679 C 0 0 0 0 0 0 -7.1469 1.8939 4.7563 C 0 0 0 0 0 0 -6.9253 1.5176 3.4178 C 0 0 0 0 0 0 -5.7494 1.7751 2.8174 N 0 0 0 0 0 0 5.2207 5.3190 -0.3534 H 0 0 0 0 0 0 4.3545 6.3605 -1.4954 H 0 0 0 0 0 0 4.4220 6.7879 0.2176 H 0 0 0 0 0 0 1.7615 1.9723 -2.1570 H 0 0 0 0 0 0 -0.3446 0.8410 -1.5857 H 0 0 0 0 0 0 -1.0272 3.7453 1.5571 H 0 0 0 0 0 0 1.0611 4.8513 0.9922 H 0 0 0 0 0 0 -2.3427 0.8290 -0.4155 H 0 0 0 0 0 0 -4.0794 0.0588 0.3949 H 0 0 0 0 0 0 -4.0466 -0.0956 2.1238 H 0 0 0 0 0 0 -8.4598 0.0062 0.8426 H 0 0 0 0 0 0 -9.9684 0.0803 2.7575 H 0 0 0 0 0 0 -10.3500 0.7492 5.1159 H 0 0 0 0 0 0 -8.5545 1.9049 6.3950 H 0 0 0 0 0 0 -6.3728 2.3957 5.3183 H 0 0 0 0 0 0 -5.0124 2.2331 3.3383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00046591 > 15_S_26_17_14_16 > 4.67038 > 0.00012789 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00046591-50 $$$$ ZINC00046592 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.5506 13.2856 5.3299 C 0 0 0 0 0 0 -4.2839 11.9540 4.9270 O 0 0 0 0 0 0 -4.7808 10.9355 5.6519 C 0 0 0 0 0 0 -5.4674 11.0939 6.6630 O 0 0 0 0 0 0 -4.4158 9.5955 5.1061 C 0 0 0 0 0 0 -4.8697 8.4321 5.7661 C 0 0 0 0 0 0 -4.5414 7.1530 5.2764 C 0 0 0 0 0 0 -3.7466 7.0080 4.1203 C 0 0 0 0 0 0 -3.2982 8.1709 3.4497 C 0 0 0 0 0 0 -3.6273 9.4499 3.9404 C 0 0 0 0 0 0 -3.4729 5.6824 3.6838 N 0 0 0 0 0 0 -2.5597 5.2393 2.8010 C 0 0 0 0 0 0 -1.7530 5.9536 2.2078 O 0 0 0 0 0 0 -2.5344 3.7283 2.5595 C 0 0 0 0 0 0 -2.7957 3.3472 1.0802 C 0 0 2 0 0 0 -3.5291 4.0421 0.6669 H 0 0 0 0 0 0 -3.4688 1.9612 0.9788 C 0 0 0 0 0 0 -4.4822 1.7099 1.6241 O 0 0 0 0 0 0 -2.9208 1.0519 0.1616 N 0 0 0 0 0 0 -1.7524 1.2853 -0.6069 C 0 0 0 0 0 0 -1.2466 0.2682 -1.4418 C 0 0 0 0 0 0 -0.0836 0.4995 -2.2031 C 0 0 0 0 0 0 0.5737 1.7441 -2.1306 C 0 0 0 0 0 0 0.0706 2.7627 -1.2972 C 0 0 0 0 0 0 -1.0917 2.5358 -0.5357 C 0 0 0 0 0 0 -1.5865 3.4963 0.2655 N 0 0 0 0 0 0 -4.0786 13.9845 4.6397 H 0 0 0 0 0 0 -5.6235 13.4824 5.3347 H 0 0 0 0 0 0 -4.1575 13.4750 6.3296 H 0 0 0 0 0 0 -5.4761 8.5178 6.6571 H 0 0 0 0 0 0 -4.9050 6.2840 5.8052 H 0 0 0 0 0 0 -2.7047 8.1116 2.5499 H 0 0 0 0 0 0 -3.2656 10.3156 3.4048 H 0 0 0 0 0 0 -4.0274 4.9625 4.1186 H 0 0 0 0 0 0 -3.2717 3.2648 3.2168 H 0 0 0 0 0 0 -1.5694 3.3376 2.8837 H 0 0 0 0 0 0 -3.3736 0.1566 0.0991 H 0 0 0 0 0 0 -1.7421 -0.6894 -1.5042 H 0 0 0 0 0 0 0.3056 -0.2791 -2.8437 H 0 0 0 0 0 0 1.4656 1.9194 -2.7149 H 0 0 0 0 0 0 0.5800 3.7140 -1.2468 H 0 0 0 0 0 0 -1.1102 4.3870 0.3306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00046592 > 15_R_26_17_14_16 > 4.67038 > 0.000157646 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC00046592-51 $$$$ ZINC00051499 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.5214 2.0685 0.0151 C 0 0 0 0 0 0 1.2034 1.4396 -0.2745 C 0 0 0 0 0 0 0.0041 1.4410 0.3786 C 0 0 0 0 0 0 -0.8193 0.6374 -0.4581 C 0 0 0 0 0 0 -0.1802 0.1899 -1.5211 N 0 0 0 0 0 0 1.1189 0.6993 -1.4119 O 0 0 0 0 0 0 -2.1739 0.3108 -0.2467 N 0 0 0 0 0 0 -2.9870 0.6561 0.7638 C 0 0 0 0 0 0 -2.6523 1.3541 1.7187 O 0 0 0 0 0 0 -4.4224 0.1385 0.7005 C 0 0 0 0 0 0 -4.7541 -1.0275 -0.6642 S 0 0 0 0 0 0 -6.4246 -1.5250 -0.3154 C 0 0 0 0 0 0 -6.8215 -2.6104 -0.9873 N 0 0 0 0 0 0 -8.1113 -2.9158 -0.6681 C 0 0 0 0 0 0 -8.9033 -2.1736 0.2490 C 0 0 0 0 0 0 -10.1872 -2.8263 0.2975 C 0 0 0 0 0 0 -11.3994 -2.6062 0.9917 C 0 0 0 0 0 0 -12.5055 -3.4589 0.8081 C 0 0 0 0 0 0 -12.4173 -4.5503 -0.0765 C 0 0 0 0 0 0 -11.2226 -4.7917 -0.7797 C 0 0 0 0 0 0 -10.1159 -3.9393 -0.5965 C 0 0 0 0 0 0 -8.8480 -3.9771 -1.1735 N 0 0 0 0 0 0 -8.5105 -4.6517 -1.8431 H 0 0 0 0 0 0 -8.3848 -1.0983 0.8587 N 0 0 0 0 0 0 -7.1139 -0.7737 0.5604 N 0 0 0 0 0 0 2.8080 2.7466 -0.7885 H 0 0 0 0 0 0 2.4872 2.6371 0.9441 H 0 0 0 0 0 0 3.2968 1.3085 0.1098 H 0 0 0 0 0 0 -0.2450 1.9364 1.3053 H 0 0 0 0 0 0 -2.5885 -0.2742 -0.9568 H 0 0 0 0 0 0 -4.6490 -0.3501 1.6489 H 0 0 0 0 0 0 -5.0914 0.9954 0.6143 H 0 0 0 0 0 0 -11.4728 -1.7698 1.6720 H 0 0 0 0 0 0 -13.4233 -3.2740 1.3478 H 0 0 0 0 0 0 -13.2677 -5.2025 -0.2151 H 0 0 0 0 0 0 -11.1612 -5.6310 -1.4573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 25 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 2 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 M END > ZINC00051499 > -24.8646 > 0.000116544 > 1 > ZINC00051499-52 $$$$ ZINC00053422 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -5.3981 -0.1385 1.3908 C 0 0 0 0 0 0 -5.2709 1.3698 1.2474 C 0 0 0 0 0 0 -6.3407 2.1789 1.3657 C 0 0 0 0 0 0 -6.2464 3.6491 1.2313 C 0 0 0 0 0 0 -7.2283 4.3796 1.3321 O 0 0 0 0 0 0 -5.0017 4.1510 0.9850 O 0 0 0 0 0 0 -3.8763 3.3639 0.8548 C 0 0 0 0 0 0 -3.9467 1.9530 0.9736 C 0 0 0 0 0 0 -2.7793 1.1650 0.8286 C 0 0 0 0 0 0 -1.5349 1.7809 0.5613 C 0 0 0 0 0 0 -1.4993 3.1783 0.4505 C 0 0 0 0 0 0 -2.6407 4.0060 0.5927 C 0 0 0 0 0 0 -2.1621 5.3497 0.4131 C 0 0 0 0 0 0 -0.8128 5.2558 0.1678 C 0 0 0 0 0 0 -0.3851 3.9543 0.1903 O 0 0 0 0 0 0 -2.9887 6.4856 0.4808 N 0 0 0 0 0 0 -2.7936 7.7723 0.1498 C 0 0 0 0 0 0 -1.6425 8.4642 0.5808 C 0 0 0 0 0 0 -1.4554 9.8157 0.2302 C 0 0 0 0 0 0 -2.4206 10.4818 -0.5497 C 0 0 0 0 0 0 -3.5751 9.7955 -0.9738 C 0 0 0 0 0 0 -3.7626 8.4443 -0.6219 C 0 0 0 0 0 0 -0.2960 1.1076 0.3912 N 0 0 0 0 0 0 -0.0134 -0.2034 0.4314 C 0 0 0 0 0 0 -0.8347 -1.0923 0.6352 O 0 0 0 0 0 0 1.4450 -0.5748 0.2020 C 0 0 0 0 0 0 -4.7814 -0.4993 2.2149 H 0 0 0 0 0 0 -6.4279 -0.4352 1.5925 H 0 0 0 0 0 0 -5.0817 -0.6397 0.4753 H 0 0 0 0 0 0 -7.3201 1.7710 1.5661 H 0 0 0 0 0 0 -2.8521 0.0939 0.9223 H 0 0 0 0 0 0 -0.0516 5.9954 -0.0349 H 0 0 0 0 0 0 -3.9689 6.2436 0.5637 H 0 0 0 0 0 0 -0.9062 7.9685 1.1952 H 0 0 0 0 0 0 -0.5741 10.3422 0.5655 H 0 0 0 0 0 0 -2.2787 11.5190 -0.8176 H 0 0 0 0 0 0 -4.3192 10.3045 -1.5686 H 0 0 0 0 0 0 -4.6517 7.9292 -0.9555 H 0 0 0 0 0 0 0.4806 1.7274 0.2111 H 0 0 0 0 0 0 2.0806 -0.1213 0.9623 H 0 0 0 0 0 0 1.5736 -1.6565 0.2536 H 0 0 0 0 0 0 1.7758 -0.2408 -0.7814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 16 17 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00053422 > -1.80195 > 9.15318e-05 > 1 > ZINC00053422-53 $$$$ ZINC00056094 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.8214 5.6850 -0.1322 C 0 0 0 0 0 0 -0.4911 5.1970 -0.2054 O 0 0 0 0 0 0 -0.2676 3.8490 -0.0098 C 0 0 0 0 0 0 -1.3006 2.9182 0.2571 C 0 0 0 0 0 0 -1.0020 1.5583 0.4468 C 0 0 0 0 0 0 0.3289 1.1127 0.3717 C 0 0 0 0 0 0 1.3811 2.0162 0.1064 C 0 0 0 0 0 0 1.0711 3.3945 -0.0839 C 0 0 0 0 0 0 2.0430 4.3237 -0.3419 O 0 0 0 0 0 0 2.7463 1.4484 0.0460 C 0 0 0 0 0 0 3.7947 2.1517 -0.1975 N 0 0 0 0 0 0 4.9914 1.5162 -0.2265 N 0 0 0 0 0 0 6.1653 2.1435 -0.4048 C 0 0 0 0 0 0 6.2677 3.3669 -0.4815 O 0 0 0 0 0 0 7.3642 1.2772 -0.4308 C 0 0 0 0 0 0 8.6285 1.6768 -0.1128 C 0 0 0 0 0 0 9.4015 0.4904 -0.2862 C 0 0 0 0 0 0 8.6589 -0.5421 -0.6910 N 0 0 0 0 0 0 7.4065 -0.0506 -0.7856 N 0 0 0 0 0 0 6.6400 -0.6056 -1.1376 H 0 0 0 0 0 0 10.8337 0.3146 -0.0793 C 0 0 0 0 0 0 11.6671 -0.7606 -0.2224 C 0 0 0 0 0 0 12.9710 -0.3125 0.1303 C 0 0 0 0 0 0 12.8365 1.0058 0.4633 C 0 0 0 0 0 0 11.5399 1.4035 0.3414 O 0 0 0 0 0 0 -2.4557 5.2302 -0.8941 H 0 0 0 0 0 0 -2.2557 5.5131 0.8534 H 0 0 0 0 0 0 -1.8177 6.7609 -0.3068 H 0 0 0 0 0 0 -2.3332 3.2242 0.3217 H 0 0 0 0 0 0 -1.7978 0.8562 0.6506 H 0 0 0 0 0 0 0.5325 0.0621 0.5213 H 0 0 0 0 0 0 2.9130 3.9417 -0.3619 H 0 0 0 0 0 0 2.8468 0.3759 0.2206 H 0 0 0 0 0 0 4.9782 0.5237 -0.0602 H 0 0 0 0 0 0 8.9518 2.6596 0.1975 H 0 0 0 0 0 0 11.3594 -1.7446 -0.5442 H 0 0 0 0 0 0 13.8893 -0.8814 0.1385 H 0 0 0 0 0 0 13.5239 1.7720 0.7921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00056094 > 37.4771 > 0.000111576 > 1 > ZINC00056094-54 $$$$ ZINC00058582 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -9.4299 5.3129 -7.7059 C 0 0 0 0 0 0 -8.6441 5.2215 -6.5262 O 0 0 0 0 0 0 -8.2628 3.9703 -6.0947 C 0 0 0 0 0 0 -8.6012 2.7634 -6.7505 C 0 0 0 0 0 0 -8.1637 1.5317 -6.2319 C 0 0 0 0 0 0 -7.3873 1.4802 -5.0597 C 0 0 0 0 0 0 -7.0376 2.6840 -4.3866 C 0 0 0 0 0 0 -7.4854 3.9122 -4.9219 C 0 0 0 0 0 0 -6.2281 2.7431 -3.1510 C 0 0 0 0 0 0 -5.7680 1.6964 -2.5634 N 0 0 0 0 0 0 -5.0381 1.8798 -1.4398 N 0 0 0 0 0 0 -4.4630 0.8786 -0.7509 C 0 0 0 0 0 0 -4.5723 -0.3017 -1.0784 O 0 0 0 0 0 0 -3.6546 1.2331 0.5020 C 0 0 0 0 0 0 -3.0717 2.5619 0.4343 N 0 0 0 0 0 0 -1.9267 2.9755 -0.2190 C 0 0 0 0 0 0 -0.9235 2.3618 -0.9899 C 0 0 0 0 0 0 0.1155 3.1615 -1.5058 C 0 0 0 0 0 0 0.1342 4.5496 -1.2470 C 0 0 0 0 0 0 -0.8846 5.1488 -0.4743 C 0 0 0 0 0 0 -1.9333 4.3621 0.0501 C 0 0 0 0 0 0 -3.0426 4.6895 0.8114 N 0 0 0 0 0 0 -3.7076 3.6001 1.0465 N 0 0 0 0 0 0 -6.9994 0.2470 -4.6179 O 0 0 0 0 0 0 -10.3830 4.7947 -7.5915 H 0 0 0 0 0 0 -9.6479 6.3607 -7.9128 H 0 0 0 0 0 0 -8.9002 4.9101 -8.5703 H 0 0 0 0 0 0 -9.1942 2.7519 -7.6519 H 0 0 0 0 0 0 -8.4257 0.6138 -6.7380 H 0 0 0 0 0 0 -7.2341 4.8412 -4.4311 H 0 0 0 0 0 0 -6.0220 3.7309 -2.7346 H 0 0 0 0 0 0 -4.9098 2.8361 -1.1392 H 0 0 0 0 0 0 -2.8509 0.5077 0.6301 H 0 0 0 0 0 0 -4.2984 1.1576 1.3789 H 0 0 0 0 0 0 -0.9483 1.2992 -1.1845 H 0 0 0 0 0 0 0.8983 2.7119 -2.1004 H 0 0 0 0 0 0 0.9329 5.1591 -1.6442 H 0 0 0 0 0 0 -0.8675 6.2113 -0.2820 H 0 0 0 0 0 0 -6.4790 0.3035 -3.8214 H 0 0 0 0 0 0 1 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 24 39 1 0 0 0 M END > ZINC00058582 > 9.15991 > 0.00019051 > 1 > ZINC00058582-55 $$$$ ZINC00060962 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.9136 1.6046 0.7515 C 0 0 0 0 0 0 -1.5201 1.9389 0.5328 N 0 0 0 0 0 0 -0.4540 1.1258 0.4792 C 0 0 0 0 0 0 0.7076 1.7394 0.2611 N 0 0 0 0 0 0 0.3799 3.0757 0.1619 N 0 0 0 0 0 0 -0.9469 3.1405 0.3287 C 0 0 0 0 0 0 -1.8971 4.6177 0.2971 S 0 0 0 0 0 0 -0.5614 5.7850 -0.1000 C 0 0 0 0 0 0 -1.1343 7.1779 -0.2201 C 0 0 0 0 0 0 -1.5307 7.5474 -1.4341 N 0 0 0 0 0 0 -2.0652 8.7478 -1.4255 C 0 0 0 0 0 0 -2.2188 9.5773 -0.4168 N 0 0 0 0 0 0 -1.7718 9.0597 0.7184 C 0 0 0 0 0 0 -1.2187 7.8780 0.9077 N 0 0 0 0 0 0 -1.8724 9.8012 1.8720 N 0 0 0 0 0 0 -2.4475 10.9725 2.2111 C 0 0 0 0 0 0 -2.4272 12.0974 1.3557 C 0 0 0 0 0 0 -3.0198 13.3104 1.7573 C 0 0 0 0 0 0 -3.6320 13.4127 3.0206 C 0 0 0 0 0 0 -3.6478 12.2997 3.8823 C 0 0 0 0 0 0 -3.0550 11.0867 3.4802 C 0 0 0 0 0 0 -2.5029 9.1951 -2.6306 N 0 0 0 0 0 0 -3.2760 2.1120 1.6462 H 0 0 0 0 0 0 -3.5065 1.9269 -0.1051 H 0 0 0 0 0 0 -3.0290 0.5283 0.8804 H 0 0 0 0 0 0 -0.5251 0.0548 0.6028 H 0 0 0 0 0 0 0.2002 5.7624 0.6805 H 0 0 0 0 0 0 -0.0809 5.4987 -1.0365 H 0 0 0 0 0 0 -1.5909 9.2401 2.6571 H 0 0 0 0 0 0 -1.9566 12.0403 0.3852 H 0 0 0 0 0 0 -3.0020 14.1618 1.0931 H 0 0 0 0 0 0 -4.0871 14.3434 3.3281 H 0 0 0 0 0 0 -4.1153 12.3750 4.8530 H 0 0 0 0 0 0 -3.0792 10.2439 4.1554 H 0 0 0 0 0 0 -2.7114 10.1763 -2.7048 H 0 0 0 0 0 0 -2.1966 8.6916 -3.4454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00060962 > -222.359 > 8.17561e-05 > 1 > ZINC00060962-56 $$$$ ZINC00061263 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7895 6.1977 0.9416 C 0 0 0 0 0 0 0.7956 4.6811 0.9265 C 0 0 0 0 0 0 -0.1239 3.8437 0.4310 C 0 0 0 0 0 0 0.3492 2.4799 0.6312 C 0 0 0 0 0 0 -0.2341 1.4299 0.3564 O 0 0 0 0 0 0 1.5459 2.6034 1.2537 N 0 0 0 0 0 0 1.8330 3.9595 1.4570 N 0 0 0 0 0 0 2.4003 4.2403 2.7736 C 0 0 0 0 0 0 2.5105 1.5737 1.4651 C 0 0 0 0 0 0 3.8782 1.8221 1.2060 C 0 0 0 0 0 0 4.8417 0.8200 1.4328 C 0 0 0 0 0 0 4.4468 -0.4391 1.9234 C 0 0 0 0 0 0 3.0876 -0.6953 2.1858 C 0 0 0 0 0 0 2.1237 0.3066 1.9596 C 0 0 0 0 0 0 -1.3095 4.2113 -0.2046 N 0 0 0 0 0 0 -2.3176 4.6333 0.4529 C 0 0 0 0 0 0 -2.5110 4.6873 1.9284 C 0 0 0 0 0 0 -2.2716 3.5389 2.7189 C 0 0 0 0 0 0 -2.4509 3.5657 4.1147 C 0 0 0 0 0 0 -2.8861 4.7481 4.7395 C 0 0 0 0 0 0 -3.1480 5.8937 3.9653 C 0 0 0 0 0 0 -2.9705 5.8689 2.5655 C 0 0 0 0 0 0 -3.2410 7.0026 1.8477 O 0 0 0 0 0 0 -3.0641 4.7926 6.0909 O 0 0 0 0 0 0 0.5619 6.5753 -0.0557 H 0 0 0 0 0 0 0.0250 6.5657 1.6258 H 0 0 0 0 0 0 1.7551 6.6028 1.2432 H 0 0 0 0 0 0 3.4886 4.2644 2.7186 H 0 0 0 0 0 0 2.0654 5.2066 3.1512 H 0 0 0 0 0 0 2.1118 3.4858 3.5069 H 0 0 0 0 0 0 4.1916 2.7811 0.8195 H 0 0 0 0 0 0 5.8835 1.0164 1.2251 H 0 0 0 0 0 0 5.1851 -1.2097 2.0937 H 0 0 0 0 0 0 2.7813 -1.6623 2.5577 H 0 0 0 0 0 0 1.0840 0.0947 2.1646 H 0 0 0 0 0 0 -3.1650 5.0220 -0.1179 H 0 0 0 0 0 0 -1.9592 2.6184 2.2475 H 0 0 0 0 0 0 -2.2571 2.6718 4.6895 H 0 0 0 0 0 0 -3.4892 6.7907 4.4605 H 0 0 0 0 0 0 -3.5333 7.7310 2.3746 H 0 0 0 0 0 0 -2.9018 3.9710 6.5290 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00061263 > 66.4788 > 6.37987e-05 > 1 > ZINC00061263-57 $$$$ ZINC00063403 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.1187 12.4923 -3.1501 C 0 0 0 0 0 0 -5.6629 11.2064 -3.8213 C 0 0 0 0 0 0 -5.2192 11.2114 -4.9695 O 0 0 0 0 0 0 -5.8095 10.1321 -3.0178 O 0 0 0 0 0 0 -5.4513 8.8760 -3.4472 C 0 0 0 0 0 0 -6.0600 8.2727 -4.5710 C 0 0 0 0 0 0 -5.6818 6.9774 -4.9711 C 0 0 0 0 0 0 -4.7055 6.2713 -4.2434 C 0 0 0 0 0 0 -4.1085 6.8488 -3.1036 C 0 0 0 0 0 0 -4.4838 8.1575 -2.7146 C 0 0 0 0 0 0 -3.1218 6.0823 -2.4284 N 0 0 0 0 0 0 -2.7031 6.1664 -1.1555 C 0 0 0 0 0 0 -3.1490 6.9616 -0.3310 O 0 0 0 0 0 0 -1.5883 5.2022 -0.7286 C 0 0 0 0 0 0 -2.0669 3.7452 -0.4975 C 0 0 1 0 0 0 -3.1021 3.7713 -0.1514 H 0 0 0 0 0 0 -2.0783 2.9257 -1.8145 C 0 0 0 0 0 0 -2.4928 3.4128 -2.8636 O 0 0 0 0 0 0 -1.5981 1.6759 -1.7807 N 0 0 0 0 0 0 -1.0262 1.0831 -0.6278 C 0 0 0 0 0 0 -0.5837 -0.2546 -0.6726 C 0 0 0 0 0 0 -0.0074 -0.8410 0.4716 C 0 0 0 0 0 0 0.1290 -0.0921 1.6577 C 0 0 0 0 0 0 -0.3103 1.2459 1.7046 C 0 0 0 0 0 0 -0.8886 1.8352 0.5638 C 0 0 0 0 0 0 -1.3123 3.1126 0.5901 N 0 0 0 0 0 0 -5.9829 13.3387 -3.8230 H 0 0 0 0 0 0 -7.1727 12.4242 -2.8829 H 0 0 0 0 0 0 -5.5380 12.6697 -2.2454 H 0 0 0 0 0 0 -6.8100 8.8090 -5.1344 H 0 0 0 0 0 0 -6.1410 6.5257 -5.8381 H 0 0 0 0 0 0 -4.4243 5.2770 -4.5616 H 0 0 0 0 0 0 -4.0320 8.6337 -1.8575 H 0 0 0 0 0 0 -2.7757 5.2662 -2.9257 H 0 0 0 0 0 0 -1.1663 5.6045 0.1930 H 0 0 0 0 0 0 -0.7775 5.2376 -1.4578 H 0 0 0 0 0 0 -1.6235 1.1465 -2.6352 H 0 0 0 0 0 0 -0.6818 -0.8371 -1.5768 H 0 0 0 0 0 0 0.3318 -1.8667 0.4396 H 0 0 0 0 0 0 0.5723 -0.5437 2.5335 H 0 0 0 0 0 0 -0.1996 1.8117 2.6180 H 0 0 0 0 0 0 -1.2767 3.6069 1.4691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00063403 > 15_S_26_17_14_16 > 0.478781 > 0.000157654 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00063403-58 $$$$ ZINC00063405 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.3614 -0.4613 -3.0300 C 0 0 0 0 0 0 3.9305 0.0528 -3.0325 C 0 0 0 0 0 0 3.3365 0.2750 -4.0874 O 0 0 0 0 0 0 3.4446 0.2164 -1.7840 O 0 0 0 0 0 0 2.1639 0.6734 -1.5811 C 0 0 0 0 0 0 1.7478 1.9438 -2.0382 C 0 0 0 0 0 0 0.4340 2.3864 -1.7975 C 0 0 0 0 0 0 -0.4664 1.5709 -1.0864 C 0 0 0 0 0 0 -0.0597 0.3106 -0.5986 C 0 0 0 0 0 0 1.2612 -0.1324 -0.8567 C 0 0 0 0 0 0 -1.0306 -0.4587 0.1015 N 0 0 0 0 0 0 -0.8567 -1.5093 0.9233 C 0 0 0 0 0 0 0.2364 -1.9801 1.2334 O 0 0 0 0 0 0 -2.1276 -2.1197 1.5178 C 0 0 0 0 0 0 -2.3217 -3.6073 1.1297 C 0 0 2 0 0 0 -1.9673 -3.7489 0.1069 H 0 0 0 0 0 0 -3.8212 -3.9725 1.0773 C 0 0 0 0 0 0 -4.6068 -3.2947 0.4215 O 0 0 0 0 0 0 -4.2320 -5.0509 1.7580 N 0 0 0 0 0 0 -3.3713 -5.8691 2.5326 C 0 0 0 0 0 0 -3.8919 -6.9880 3.2140 C 0 0 0 0 0 0 -3.0369 -7.7990 3.9865 C 0 0 0 0 0 0 -1.6642 -7.4932 4.0790 C 0 0 0 0 0 0 -1.1407 -6.3755 3.3991 C 0 0 0 0 0 0 -1.9916 -5.5633 2.6254 C 0 0 0 0 0 0 -1.5097 -4.4922 1.9697 N 0 0 0 0 0 0 6.0131 0.2415 -2.5120 H 0 0 0 0 0 0 5.4131 -1.4255 -2.5250 H 0 0 0 0 0 0 5.7210 -0.5832 -4.0514 H 0 0 0 0 0 0 2.4335 2.5745 -2.5855 H 0 0 0 0 0 0 0.1174 3.3530 -2.1610 H 0 0 0 0 0 0 -1.4709 1.9292 -0.9131 H 0 0 0 0 0 0 1.6053 -1.0976 -0.5180 H 0 0 0 0 0 0 -1.9858 -0.1572 -0.0086 H 0 0 0 0 0 0 -2.0926 -2.0155 2.6026 H 0 0 0 0 0 0 -2.9786 -1.5180 1.1951 H 0 0 0 0 0 0 -5.2089 -5.2824 1.7082 H 0 0 0 0 0 0 -4.9423 -7.2309 3.1504 H 0 0 0 0 0 0 -3.4344 -8.6573 4.5094 H 0 0 0 0 0 0 -1.0103 -8.1161 4.6721 H 0 0 0 0 0 0 -0.0875 -6.1476 3.4750 H 0 0 0 0 0 0 -0.5266 -4.2634 2.0427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00063405 > 15_R_26_17_14_16 > 6.03304 > 7.5618e-05 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC00063405-59 $$$$ ZINC00063411 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.1479 11.1288 -4.6368 C 0 0 0 0 0 0 -4.7549 9.6616 -4.5538 C 0 0 0 0 0 0 -3.9278 9.2557 -3.4851 C 0 0 0 0 0 0 -3.5036 7.9204 -3.3678 C 0 0 0 0 0 0 -3.8937 6.9620 -4.3302 C 0 0 0 0 0 0 -4.7336 7.3648 -5.3878 C 0 0 0 0 0 0 -5.1768 8.7015 -5.5167 C 0 0 0 0 0 0 -6.0576 9.0404 -6.6547 N 0 3 0 0 0 0 -5.8782 8.4376 -7.7084 O 0 0 0 0 0 0 -6.9434 9.8730 -6.4931 O 0 5 0 0 0 0 -3.5176 5.5903 -4.2802 N 0 0 0 0 0 0 -2.5209 5.0017 -3.5946 C 0 0 0 0 0 0 -1.7194 5.5975 -2.8770 O 0 0 0 0 0 0 -2.3890 3.4866 -3.7626 C 0 0 0 0 0 0 -2.5259 2.7165 -2.4246 C 0 0 1 0 0 0 -3.2524 3.2355 -1.7965 H 0 0 0 0 0 0 -3.1381 1.3177 -2.6539 C 0 0 0 0 0 0 -4.1878 1.1904 -3.2772 O 0 0 0 0 0 0 -2.4965 0.2573 -2.1451 N 0 0 0 0 0 0 -1.2834 0.3451 -1.4165 C 0 0 0 0 0 0 -0.6787 -0.8261 -0.9166 C 0 0 0 0 0 0 0.5282 -0.7389 -0.1946 C 0 0 0 0 0 0 1.1307 0.5156 0.0278 C 0 0 0 0 0 0 0.5288 1.6882 -0.4705 C 0 0 0 0 0 0 -0.6775 1.6053 -1.1918 C 0 0 0 0 0 0 -1.2664 2.7140 -1.6752 N 0 0 0 0 0 0 -6.1961 11.2590 -4.3653 H 0 0 0 0 0 0 -4.5502 11.7413 -3.9612 H 0 0 0 0 0 0 -4.9999 11.5160 -5.6455 H 0 0 0 0 0 0 -3.6061 9.9708 -2.7414 H 0 0 0 0 0 0 -2.8804 7.6568 -2.5261 H 0 0 0 0 0 0 -5.0524 6.6420 -6.1251 H 0 0 0 0 0 0 -4.0516 4.9687 -4.8669 H 0 0 0 0 0 0 -1.4268 3.2673 -4.2264 H 0 0 0 0 0 0 -3.1399 3.1560 -4.4819 H 0 0 0 0 0 0 -2.9098 -0.6468 -2.2951 H 0 0 0 0 0 0 -1.1316 -1.7926 -1.0817 H 0 0 0 0 0 0 0.9931 -1.6358 0.1894 H 0 0 0 0 0 0 2.0563 0.5802 0.5815 H 0 0 0 0 0 0 0.9969 2.6459 -0.2960 H 0 0 0 0 0 0 -0.8337 3.6157 -1.5217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 26 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 19 36 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 26 1 0 0 0 26 41 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00063411 > 15_S_26_17_14_16 > 17.9037 > 0.000147507 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00063411-60 $$$$ ZINC00063412 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2339 2.1090 0.6870 C 0 0 0 0 0 0 -0.9157 0.6400 0.4538 C 0 0 0 0 0 0 -0.9582 -0.2355 1.5591 C 0 0 0 0 0 0 -0.6470 -1.5981 1.4075 C 0 0 0 0 0 0 -0.2766 -2.1114 0.1492 C 0 0 0 0 0 0 -0.2459 -1.2369 -0.9628 C 0 0 0 0 0 0 -0.5661 0.1332 -0.8295 C 0 0 0 0 0 0 -0.5242 0.9852 -2.0355 N 0 3 0 0 0 0 -1.3985 1.8325 -2.1872 O 0 0 0 0 0 0 0.3768 0.7860 -2.8433 O 0 5 0 0 0 0 0.0123 -3.5030 0.0776 N 0 0 0 0 0 0 0.6302 -4.2020 -0.8914 C 0 0 0 0 0 0 1.0853 -3.7130 -1.9233 O 0 0 0 0 0 0 0.7794 -5.7053 -0.6497 C 0 0 0 0 0 0 0.0599 -6.5621 -1.7219 C 0 0 2 0 0 0 -0.8546 -6.0476 -2.0229 H 0 0 0 0 0 0 -0.4249 -7.9006 -1.1241 C 0 0 0 0 0 0 -1.0999 -7.9182 -0.0990 O 0 0 0 0 0 0 -0.0960 -9.0321 -1.7617 N 0 0 0 0 0 0 0.6799 -9.0713 -2.9478 C 0 0 0 0 0 0 0.9751 -10.3099 -3.5527 C 0 0 0 0 0 0 1.7485 -10.3489 -4.7300 C 0 0 0 0 0 0 2.2268 -9.1530 -5.3023 C 0 0 0 0 0 0 1.9336 -7.9134 -4.7001 C 0 0 0 0 0 0 1.1604 -7.8702 -3.5242 C 0 0 0 0 0 0 0.8707 -6.6960 -2.9353 N 0 0 0 0 0 0 -2.2189 2.3533 0.2876 H 0 0 0 0 0 0 -1.2335 2.3545 1.7493 H 0 0 0 0 0 0 -0.4959 2.7496 0.2029 H 0 0 0 0 0 0 -1.2278 0.1358 2.5376 H 0 0 0 0 0 0 -0.6878 -2.2428 2.2738 H 0 0 0 0 0 0 0.0083 -1.5958 -1.9487 H 0 0 0 0 0 0 -0.2603 -4.0456 0.8819 H 0 0 0 0 0 0 1.8411 -5.9524 -0.6210 H 0 0 0 0 0 0 0.4018 -5.9302 0.3489 H 0 0 0 0 0 0 -0.4248 -9.8961 -1.3668 H 0 0 0 0 0 0 0.6141 -11.2323 -3.1223 H 0 0 0 0 0 0 1.9756 -11.2975 -5.1952 H 0 0 0 0 0 0 2.8198 -9.1849 -6.2049 H 0 0 0 0 0 0 2.3039 -7.0011 -5.1448 H 0 0 0 0 0 0 1.2191 -5.8364 -3.3402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 26 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 19 36 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 26 1 0 0 0 26 41 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00063412 > 15_R_26_17_14_16 > 17.8815 > 9.34751e-05 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC00063412-61 $$$$ ZINC00067891 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -5.9058 1.1744 -0.7933 C 0 0 0 0 0 0 -4.5851 0.6128 -0.2919 C 0 0 0 0 0 0 -3.4430 1.4412 -0.2969 C 0 0 0 0 0 0 -2.1949 0.9601 0.1486 C 0 0 0 0 0 0 -2.1040 -0.3685 0.6214 C 0 0 0 0 0 0 -3.2387 -1.2000 0.6317 C 0 0 0 0 0 0 -4.4913 -0.7186 0.1827 C 0 0 0 0 0 0 -5.6634 -1.5243 0.1498 N 0 0 0 0 0 0 -5.9601 -2.6419 0.8344 C 0 0 0 0 0 0 -5.1948 -3.2403 1.5866 O 0 0 0 0 0 0 -7.3311 -3.1926 0.5583 C 0 0 0 0 0 0 -8.4400 -2.3367 0.3627 C 0 0 0 0 0 0 -9.7207 -2.8746 0.1222 C 0 0 0 0 0 0 -9.9221 -4.2741 0.0821 C 0 0 0 0 0 0 -8.8133 -5.1252 0.2951 C 0 0 0 0 0 0 -7.5324 -4.5893 0.5364 C 0 0 0 0 0 0 -11.2657 -4.8349 -0.1709 N 0 3 0 0 0 0 -11.3911 -6.0551 -0.1906 O 0 0 0 0 0 0 -12.1934 -4.0525 -0.3537 O 0 5 0 0 0 0 -1.0987 1.8654 0.1292 N 0 0 0 0 0 0 0.2191 1.6006 0.1390 C 0 0 0 0 0 0 0.7102 0.4756 0.1382 O 0 0 0 0 0 0 1.1392 2.8135 0.1251 C 0 0 0 0 0 0 -6.2475 0.6228 -1.6696 H 0 0 0 0 0 0 -6.6685 1.1095 -0.0166 H 0 0 0 0 0 0 -5.8115 2.2229 -1.0772 H 0 0 0 0 0 0 -3.5268 2.4563 -0.6562 H 0 0 0 0 0 0 -1.1726 -0.7747 0.9869 H 0 0 0 0 0 0 -3.1139 -2.2123 0.9853 H 0 0 0 0 0 0 -6.4103 -1.1818 -0.4288 H 0 0 0 0 0 0 -8.3253 -1.2634 0.4122 H 0 0 0 0 0 0 -10.5581 -2.2071 -0.0245 H 0 0 0 0 0 0 -8.9438 -6.1980 0.2785 H 0 0 0 0 0 0 -6.6964 -5.2549 0.7066 H 0 0 0 0 0 0 -1.3402 2.8396 0.0533 H 0 0 0 0 0 0 2.1821 2.4974 0.1692 H 0 0 0 0 0 0 0.9988 3.3909 -0.7884 H 0 0 0 0 0 0 0.9435 3.4544 0.9846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00067891 > 9.46229 > 7.54317e-05 > 1 > ZINC00067891-62 $$$$ ZINC00067894 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.1009 5.3187 2.1125 C 0 0 0 0 0 0 2.9984 3.9910 1.3899 C 0 0 0 0 0 0 4.1046 3.4846 0.6816 C 0 0 0 0 0 0 4.0077 2.2470 0.0185 C 0 0 0 0 0 0 2.8072 1.5030 0.0440 C 0 0 0 0 0 0 1.6921 2.0089 0.7655 C 0 0 0 0 0 0 1.7991 3.2526 1.4324 C 0 0 0 0 0 0 0.4256 1.2149 0.8890 C 0 0 0 0 0 0 0.4650 0.0298 1.2106 O 0 0 0 0 0 0 -0.6903 1.9154 0.6271 N 0 0 0 0 0 0 -2.0480 1.4956 0.6601 C 0 0 0 0 0 0 -2.4337 0.1420 0.5174 C 0 0 0 0 0 0 -3.7926 -0.2200 0.5328 C 0 0 0 0 0 0 -4.7954 0.7594 0.6750 C 0 0 0 0 0 0 -4.4119 2.1140 0.8158 C 0 0 0 0 0 0 -3.0507 2.4853 0.8009 C 0 0 0 0 0 0 -2.6875 3.9540 0.9473 C 0 0 0 0 0 0 -6.1443 0.3084 0.6958 N 0 0 0 0 0 0 -7.2832 1.0054 0.5396 C 0 0 0 0 0 0 -7.3490 2.2130 0.3274 O 0 0 0 0 0 0 -8.5699 0.1958 0.6227 C 0 0 0 0 0 0 2.7445 0.2379 -0.7097 N 0 3 0 0 0 0 3.6502 -0.5699 -0.5337 O 0 0 0 0 0 0 1.8431 0.1022 -1.5317 O 0 5 0 0 0 0 2.7664 6.1287 1.4639 H 0 0 0 0 0 0 2.4854 5.3218 3.0127 H 0 0 0 0 0 0 4.1297 5.5223 2.4116 H 0 0 0 0 0 0 5.0318 4.0390 0.6446 H 0 0 0 0 0 0 4.8574 1.8618 -0.5273 H 0 0 0 0 0 0 0.9642 3.6315 2.0055 H 0 0 0 0 0 0 -0.5405 2.8880 0.4185 H 0 0 0 0 0 0 -1.7017 -0.6405 0.3829 H 0 0 0 0 0 0 -4.0520 -1.2626 0.4229 H 0 0 0 0 0 0 -5.1539 2.8872 0.9433 H 0 0 0 0 0 0 -2.1829 4.3141 0.0505 H 0 0 0 0 0 0 -3.5750 4.5697 1.0979 H 0 0 0 0 0 0 -2.0320 4.1031 1.8058 H 0 0 0 0 0 0 -6.2635 -0.6855 0.8038 H 0 0 0 0 0 0 -8.6468 -0.3058 1.5872 H 0 0 0 0 0 0 -9.4362 0.8487 0.5104 H 0 0 0 0 0 0 -8.6043 -0.5516 -0.1699 H 0 0 0 0 0 0 1 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 22 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 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00067894 > -6.15704 > 8.79964e-05 > 1 > ZINC00067894-63 $$$$ ZINC00071925 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2699 -2.6077 -0.5050 C 0 0 0 0 0 0 1.0081 -2.0035 -0.3694 O 0 0 0 0 0 0 1.0664 -0.6348 -0.2022 C 0 0 0 0 0 0 -0.0634 0.2192 -0.1469 C 0 0 0 0 0 0 0.0935 1.6131 0.0274 C 0 0 0 0 0 0 1.3947 2.1540 0.1466 C 0 0 0 0 0 0 2.5210 1.3123 0.0932 C 0 0 0 0 0 0 2.3510 -0.0718 -0.0800 C 0 0 0 0 0 0 3.4311 -0.8966 -0.1332 O 0 0 0 0 0 0 -1.1030 2.4690 0.0807 C 0 0 0 0 0 0 -1.0260 3.7426 0.2354 N 0 0 0 0 0 0 -2.1859 4.4435 0.2733 N 0 0 0 0 0 0 -2.2527 5.7821 0.3591 C 0 0 0 0 0 0 -1.2641 6.5136 0.3270 O 0 0 0 0 0 0 -3.6157 6.3541 0.4199 C 0 0 0 0 0 0 -3.9587 7.6119 0.0201 C 0 0 0 0 0 0 -5.3616 7.6660 0.2735 C 0 0 0 0 0 0 -5.8248 6.5299 0.7991 N 0 0 0 0 0 0 -4.7443 5.7282 0.8941 N 0 0 0 0 0 0 -4.7911 4.8161 1.3246 H 0 0 0 0 0 0 -6.2748 8.7760 0.0310 C 0 0 0 0 0 0 -7.6167 8.9370 0.2419 C 0 0 0 0 0 0 -7.9415 10.2508 -0.1986 C 0 0 0 0 0 0 -6.7713 10.7953 -0.6468 C 0 0 0 0 0 0 -5.7458 9.9094 -0.5143 O 0 0 0 0 0 0 -0.7985 -2.2306 -1.3816 H 0 0 0 0 0 0 -0.1478 -3.6834 -0.6323 H 0 0 0 0 0 0 -0.8823 -2.4491 0.3837 H 0 0 0 0 0 0 -1.0608 -0.1814 -0.2374 H 0 0 0 0 0 0 1.5400 3.2173 0.2795 H 0 0 0 0 0 0 3.5141 1.7277 0.1845 H 0 0 0 0 0 0 3.1293 -1.7866 -0.2547 H 0 0 0 0 0 0 -2.0768 1.9863 -0.0175 H 0 0 0 0 0 0 -3.0340 3.9093 0.1895 H 0 0 0 0 0 0 -3.3119 8.3729 -0.3911 H 0 0 0 0 0 0 -8.2716 8.1893 0.6644 H 0 0 0 0 0 0 -8.9071 10.7352 -0.1882 H 0 0 0 0 0 0 -6.5010 11.7522 -1.0700 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 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 35 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00071925 > 22.1088 > 7.78286e-05 > 1 > ZINC00071925-64 $$$$ ZINC00073386 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.9755 1.2171 -0.0561 C 0 0 0 0 0 0 -1.1765 1.8294 1.2868 C 0 0 0 0 0 0 -1.0422 3.0985 1.7769 C 0 0 0 0 0 0 -1.3860 3.0289 3.1559 C 0 0 0 0 0 0 -1.7055 1.7243 3.4104 C 0 0 0 0 0 0 -1.5813 0.9819 2.2732 O 0 0 0 0 0 0 -2.1323 1.0261 4.6164 C 0 0 0 0 0 0 -2.4332 -0.3602 4.7676 C 0 0 0 0 0 0 -2.7826 -0.4642 6.0815 C 0 0 0 0 0 0 -2.6710 0.7788 6.6584 N 0 0 0 0 0 0 -2.7939 1.0025 7.6353 H 0 0 0 0 0 0 -2.2773 1.7025 5.7579 N 0 0 0 0 0 0 -3.1978 -1.7132 6.7570 C 0 0 0 0 0 0 -2.8748 -2.8111 6.3054 O 0 0 0 0 0 0 -3.9879 -1.5593 7.8321 N 0 0 0 0 0 0 -4.4434 -2.5853 8.5924 N 0 0 0 0 0 0 -5.2508 -2.3043 9.5520 C 0 0 0 0 0 0 -5.8038 -3.3411 10.4388 C 0 0 0 0 0 0 -5.4695 -4.7058 10.2781 C 0 0 0 0 0 0 -6.0120 -5.6759 11.1410 C 0 0 0 0 0 0 -6.8902 -5.2858 12.1663 C 0 0 0 0 0 0 -7.2394 -3.9339 12.3466 C 0 0 0 0 0 0 -6.6886 -2.9625 11.4739 C 0 0 0 0 0 0 -8.1090 -3.6561 13.3816 O 0 0 0 0 0 0 -8.4917 -2.3046 13.5901 C 0 0 0 0 0 0 -7.4214 -6.2133 13.0073 O 0 0 0 0 0 0 -0.2206 0.4319 -0.0122 H 0 0 0 0 0 0 -0.6474 1.9623 -0.7806 H 0 0 0 0 0 0 -1.9027 0.7749 -0.4206 H 0 0 0 0 0 0 -0.7345 3.9685 1.2154 H 0 0 0 0 0 0 -1.4018 3.8250 3.8853 H 0 0 0 0 0 0 -2.4000 -1.1475 4.0289 H 0 0 0 0 0 0 -4.3082 -0.6397 8.0839 H 0 0 0 0 0 0 -5.5501 -1.2705 9.7320 H 0 0 0 0 0 0 -4.7956 -5.0199 9.4928 H 0 0 0 0 0 0 -5.7553 -6.7179 11.0164 H 0 0 0 0 0 0 -6.9366 -1.9186 11.5859 H 0 0 0 0 0 0 -9.0081 -1.8974 12.7197 H 0 0 0 0 0 0 -9.1788 -2.2512 14.4346 H 0 0 0 0 0 0 -7.6306 -1.6781 13.8266 H 0 0 0 0 0 0 -7.9865 -5.7736 13.6282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00073386 > 18.1067 > 4.24293e-05 > 1 > ZINC00073386-65 $$$$ ZINC00073386 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0914 1.1675 0.2436 C 0 0 0 0 0 0 -0.7581 1.8138 1.4095 C 0 0 0 0 0 0 -0.9691 3.1139 1.7733 C 0 0 0 0 0 0 -1.6736 3.0726 3.0087 C 0 0 0 0 0 0 -1.8433 1.7497 3.3127 C 0 0 0 0 0 0 -1.2869 0.9732 2.3408 O 0 0 0 0 0 0 -2.4684 1.0470 4.4118 C 0 0 0 0 0 0 -2.5937 -0.2925 4.6459 C 0 0 0 0 0 0 -3.3016 -0.3728 5.8811 C 0 0 0 0 0 0 -3.5946 0.8300 6.3778 N 0 0 0 0 0 0 -3.1447 2.6875 5.5709 H 0 0 0 0 0 0 -3.0788 1.6841 5.4682 N 0 0 0 0 0 0 -3.6429 -1.7036 6.4919 C 0 0 0 0 0 0 -3.3300 -2.7699 5.9595 O 0 0 0 0 0 0 -4.3074 -1.5915 7.6484 N 0 0 0 0 0 0 -4.7368 -2.6290 8.4089 N 0 0 0 0 0 0 -5.3617 -2.3404 9.4939 C 0 0 0 0 0 0 -5.8762 -3.3776 10.4026 C 0 0 0 0 0 0 -5.7069 -4.7539 10.1251 C 0 0 0 0 0 0 -6.2093 -5.7240 11.0120 C 0 0 0 0 0 0 -6.8821 -5.3219 12.1785 C 0 0 0 0 0 0 -7.0635 -3.9581 12.4774 C 0 0 0 0 0 0 -6.5547 -2.9871 11.5792 C 0 0 0 0 0 0 -7.7372 -3.6688 13.6468 O 0 0 0 0 0 0 -7.9393 -2.3036 13.9815 C 0 0 0 0 0 0 -7.3729 -6.2486 13.0447 O 0 0 0 0 0 0 -0.1343 0.0806 0.3192 H 0 0 0 0 0 0 0.9572 1.4595 0.1878 H 0 0 0 0 0 0 -0.5756 1.4590 -0.6884 H 0 0 0 0 0 0 -0.6550 3.9863 1.2184 H 0 0 0 0 0 0 -2.0127 3.9098 3.5995 H 0 0 0 0 0 0 -2.2356 -1.1052 4.0308 H 0 0 0 0 0 0 -4.4961 -0.6506 7.9657 H 0 0 0 0 0 0 -5.5268 -1.2970 9.7687 H 0 0 0 0 0 0 -5.1911 -5.0758 9.2309 H 0 0 0 0 0 0 -6.0788 -6.7747 10.7979 H 0 0 0 0 0 0 -6.6767 -1.9339 11.7786 H 0 0 0 0 0 0 -8.5352 -1.7913 13.2248 H 0 0 0 0 0 0 -8.4816 -2.2407 14.9249 H 0 0 0 0 0 0 -6.9911 -1.7801 14.1116 H 0 0 0 0 0 0 -7.7903 -5.7973 13.7659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00073386 > 18.5521 > 0.000117936 > 1 > ZINC00073386-66 $$$$ ZINC00073812 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.7393 -1.3069 0.3882 C 0 0 0 0 0 0 3.0229 0.0132 0.0890 C 0 0 0 0 0 0 1.6342 -0.1403 0.3325 O 0 0 0 0 0 0 0.8183 0.8998 0.1303 C 0 0 0 0 0 0 1.1876 2.0076 -0.2539 O 0 0 0 0 0 0 -0.4679 0.4902 0.4376 N 0 0 0 0 0 0 -1.6728 1.2388 0.3966 C 0 0 0 0 0 0 -1.7972 2.4891 -0.2588 C 0 0 0 0 0 0 -3.0318 3.1679 -0.2636 C 0 0 0 0 0 0 -4.1450 2.6029 0.3848 C 0 0 0 0 0 0 -4.0368 1.3551 1.0269 C 0 0 0 0 0 0 -2.8029 0.6750 1.0290 C 0 0 0 0 0 0 -5.7090 3.4827 0.4077 S 0 0 0 0 0 0 -5.8145 4.3493 -0.7748 O 0 0 0 0 0 0 -6.7837 2.5474 0.7699 O 0 0 0 0 0 0 -5.5832 4.5320 1.7689 N 0 0 0 0 0 0 -4.4526 5.0363 2.2930 C 0 0 0 0 0 0 -3.9454 4.4877 3.4973 C 0 0 0 0 0 0 -2.7417 4.9813 4.0407 C 0 0 0 0 0 0 -2.0477 6.0223 3.3995 C 0 0 0 0 0 0 -2.5637 6.5877 2.2203 C 0 0 0 0 0 0 -3.7690 6.1098 1.6671 C 0 0 0 0 0 0 -4.3137 6.7877 0.4205 C 0 0 0 0 0 0 -4.6742 3.3651 4.2180 C 0 0 0 0 0 0 4.8104 -1.2152 0.2082 H 0 0 0 0 0 0 3.5990 -1.6023 1.4281 H 0 0 0 0 0 0 3.3615 -2.1101 -0.2448 H 0 0 0 0 0 0 3.1862 0.3033 -0.9501 H 0 0 0 0 0 0 3.4228 0.8100 0.7182 H 0 0 0 0 0 0 -0.5176 -0.4581 0.7726 H 0 0 0 0 0 0 -0.9649 2.9489 -0.7699 H 0 0 0 0 0 0 -3.1299 4.1220 -0.7585 H 0 0 0 0 0 0 -4.9010 0.9274 1.5134 H 0 0 0 0 0 0 -2.7325 -0.2817 1.5258 H 0 0 0 0 0 0 -6.2437 4.2346 2.4659 H 0 0 0 0 0 0 -2.3412 4.5641 4.9531 H 0 0 0 0 0 0 -1.1241 6.3957 3.8182 H 0 0 0 0 0 0 -2.0320 7.3991 1.7448 H 0 0 0 0 0 0 -3.9684 7.8193 0.3550 H 0 0 0 0 0 0 -3.9855 6.2651 -0.4766 H 0 0 0 0 0 0 -5.4038 6.8101 0.4249 H 0 0 0 0 0 0 -4.8378 2.5181 3.5526 H 0 0 0 0 0 0 -4.1048 3.0074 5.0761 H 0 0 0 0 0 0 -5.6418 3.7135 4.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 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 24 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 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00073812 > -32.7797 > 9.09781e-05 > 1 > ZINC00073812-67 $$$$ ZINC00075929 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.0305 1.4030 -1.1404 C 0 0 0 0 0 0 -1.1231 2.0582 -0.1191 C 0 0 0 0 0 0 -0.6863 1.3320 1.0074 C 0 0 0 0 0 0 0.1555 1.9438 1.9555 C 0 0 0 0 0 0 0.5622 3.2803 1.7811 C 0 0 0 0 0 0 0.1330 4.0130 0.6539 C 0 0 0 0 0 0 -0.7158 3.3979 -0.2902 C 0 0 0 0 0 0 0.4912 5.2982 0.4755 N 0 0 0 0 0 0 1.6290 6.0025 0.6358 C 0 0 0 0 0 0 1.6130 7.4069 0.4255 C 0 0 0 0 0 0 2.7401 8.1470 0.4976 N 0 0 0 0 0 0 3.8795 7.4835 0.8100 C 0 0 0 0 0 0 3.8902 6.0970 1.0468 C 0 0 0 0 0 0 2.7643 5.3480 0.9613 N 0 0 0 0 0 0 5.1222 5.6828 1.3434 N 0 0 0 0 0 0 5.8838 6.8657 1.2797 O 0 0 0 0 0 0 5.1051 7.9904 0.9453 N 0 0 0 0 0 0 0.4401 8.0240 0.1808 N 0 0 0 0 0 0 0.0708 9.2844 -0.1140 C 0 0 0 0 0 0 0.8001 10.0669 -1.0346 C 0 0 0 0 0 0 0.3806 11.3751 -1.3423 C 0 0 0 0 0 0 -0.7727 11.9083 -0.7361 C 0 0 0 0 0 0 -1.5093 11.1316 0.1812 C 0 0 0 0 0 0 -1.0879 9.8204 0.4861 C 0 0 0 0 0 0 -2.7519 11.7021 0.8340 C 0 0 0 0 0 0 -3.0750 1.5973 -0.8957 H 0 0 0 0 0 0 -1.8332 1.7894 -2.1407 H 0 0 0 0 0 0 -1.8781 0.3235 -1.1627 H 0 0 0 0 0 0 -0.9932 0.3056 1.1498 H 0 0 0 0 0 0 0.4916 1.3886 2.8187 H 0 0 0 0 0 0 1.2062 3.7370 2.5183 H 0 0 0 0 0 0 -1.0554 3.9463 -1.1566 H 0 0 0 0 0 0 -0.1221 5.7955 -0.1531 H 0 0 0 0 0 0 -0.3093 7.4714 0.5703 H 0 0 0 0 0 0 1.6855 9.6705 -1.5094 H 0 0 0 0 0 0 0.9464 11.9690 -2.0448 H 0 0 0 0 0 0 -1.0869 12.9135 -0.9787 H 0 0 0 0 0 0 -1.6585 9.2327 1.1903 H 0 0 0 0 0 0 -2.8752 11.3107 1.8443 H 0 0 0 0 0 0 -2.6940 12.7890 0.9010 H 0 0 0 0 0 0 -3.6364 11.4407 0.2528 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 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 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 34 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 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00075929 > 7.72403 > 0.000126832 > 1 > ZINC00075929-68 $$$$ ZINC00076679 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.3474 2.9302 -1.3780 C 0 0 0 0 0 0 -4.9005 2.3029 -0.0348 C 0 0 0 0 0 0 -5.5059 0.8752 -0.0036 C 0 0 0 0 0 0 -5.5522 3.0707 1.1416 C 0 0 0 0 0 0 -3.4021 2.3445 0.0845 N 0 0 0 0 0 0 -2.5523 1.2749 0.2070 C 0 0 0 0 0 0 -2.7987 0.0694 0.2455 O 0 0 0 0 0 0 -1.1725 1.8102 0.2909 C 0 0 0 0 0 0 0.0536 1.1413 0.4352 C 0 0 0 0 0 0 1.2202 1.9425 0.4950 C 0 0 0 0 0 0 1.1432 3.3648 0.4014 C 0 0 0 0 0 0 -0.1218 3.9962 0.2712 C 0 0 0 0 0 0 -1.2561 3.1693 0.2146 C 0 0 0 0 0 0 -2.6904 3.5152 0.0810 C 0 0 0 0 0 0 -3.1022 4.6713 -0.0172 O 0 0 0 0 0 0 2.3821 4.2106 0.4838 C 0 0 0 0 0 0 2.3412 5.3209 1.0092 O 0 0 0 0 0 0 3.4564 3.6845 -0.1284 N 0 0 0 0 0 0 4.7804 4.1916 -0.2290 C 0 0 0 0 0 0 5.6259 3.6024 -1.1936 C 0 0 0 0 0 0 6.9558 4.0402 -1.3412 C 0 0 0 0 0 0 7.4557 5.0673 -0.5214 C 0 0 0 0 0 0 6.6250 5.6555 0.4510 C 0 0 0 0 0 0 5.2947 5.2183 0.6006 C 0 0 0 0 0 0 8.7444 5.4818 -0.6749 O 0 0 0 0 0 0 -4.8855 2.4257 -2.2276 H 0 0 0 0 0 0 -6.4280 2.8583 -1.5093 H 0 0 0 0 0 0 -5.1018 3.9899 -1.4515 H 0 0 0 0 0 0 -5.2837 0.3554 0.9296 H 0 0 0 0 0 0 -6.5930 0.9013 -0.0907 H 0 0 0 0 0 0 -5.1456 0.2582 -0.8282 H 0 0 0 0 0 0 -5.3136 4.1345 1.1357 H 0 0 0 0 0 0 -6.6404 3.0029 1.1055 H 0 0 0 0 0 0 -5.2363 2.6682 2.1049 H 0 0 0 0 0 0 0.0945 0.0630 0.5076 H 0 0 0 0 0 0 2.1748 1.4543 0.6317 H 0 0 0 0 0 0 -0.2148 5.0732 0.2186 H 0 0 0 0 0 0 3.2737 2.8229 -0.6151 H 0 0 0 0 0 0 5.2647 2.8131 -1.8360 H 0 0 0 0 0 0 7.5949 3.5879 -2.0856 H 0 0 0 0 0 0 6.9945 6.4420 1.0922 H 0 0 0 0 0 0 4.6910 5.6845 1.3646 H 0 0 0 0 0 0 8.9891 6.1871 -0.0960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00076679 > 54.4152 > 0.000100044 > 1 > ZINC00076679-69 $$$$ ZINC00077379 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.8880 7.1262 -7.1373 C 0 0 0 0 0 0 -3.6215 7.2643 -6.5105 O 0 0 0 0 0 0 -3.4163 6.6162 -5.3123 C 0 0 0 0 0 0 -2.1558 6.7777 -4.7071 C 0 0 0 0 0 0 -1.8561 6.1551 -3.4809 C 0 0 0 0 0 0 -2.8189 5.3487 -2.8291 C 0 0 0 0 0 0 -4.0857 5.1839 -3.4382 C 0 0 0 0 0 0 -4.3830 5.8100 -4.6639 C 0 0 0 0 0 0 -2.5179 4.7138 -1.5792 N 0 0 0 0 0 0 -3.3314 4.7110 -0.5105 C 0 0 0 0 0 0 -4.4395 5.2404 -0.4219 O 0 0 0 0 0 0 -2.7210 3.9467 0.6549 C 0 0 0 0 0 0 -1.3579 3.4974 0.1163 C 0 0 2 0 0 0 -0.5771 4.0223 0.6675 H 0 0 0 0 0 0 -1.3816 4.0454 -1.3160 C 0 0 0 0 0 0 -0.4504 3.8465 -2.0966 O 0 0 0 0 0 0 -1.1597 2.0480 0.2290 N 0 0 0 0 0 0 0.0031 1.3685 0.1563 C 0 0 0 0 0 0 1.2561 2.0139 0.0517 C 0 0 0 0 0 0 2.4422 1.2591 -0.0247 C 0 0 0 0 0 0 2.3915 -0.1491 0.0034 C 0 0 0 0 0 0 1.1440 -0.7964 0.1093 C 0 0 0 0 0 0 -0.0418 -0.0407 0.1847 C 0 0 0 0 0 0 3.6699 -0.9607 -0.0914 C 0 0 0 0 0 0 4.0798 -1.2199 -1.5469 C 0 0 0 0 0 0 5.2679 -1.9846 -1.5760 O 0 0 0 0 0 0 -5.0966 6.0856 -7.3890 H 0 0 0 0 0 0 -5.6891 7.5142 -6.5067 H 0 0 0 0 0 0 -4.8939 7.6971 -8.0657 H 0 0 0 0 0 0 -1.4086 7.3880 -5.1926 H 0 0 0 0 0 0 -0.8759 6.3033 -3.0509 H 0 0 0 0 0 0 -4.8471 4.5773 -2.9692 H 0 0 0 0 0 0 -5.3640 5.6556 -5.0851 H 0 0 0 0 0 0 -3.3726 3.1160 0.9263 H 0 0 0 0 0 0 -2.6206 4.6034 1.5194 H 0 0 0 0 0 0 -1.9751 1.4826 0.0451 H 0 0 0 0 0 0 1.3324 3.0894 0.0121 H 0 0 0 0 0 0 3.3910 1.7686 -0.1114 H 0 0 0 0 0 0 1.0908 -1.8753 0.1316 H 0 0 0 0 0 0 -0.9849 -0.5601 0.2679 H 0 0 0 0 0 0 4.4676 -0.4331 0.4333 H 0 0 0 0 0 0 3.5353 -1.9076 0.4333 H 0 0 0 0 0 0 3.2901 -1.7559 -2.0756 H 0 0 0 0 0 0 4.2411 -0.2769 -2.0714 H 0 0 0 0 0 0 5.5189 -2.1271 -2.4771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00077379 > 13_R_17_15_12_14 > 43.9435 > 5.79238e-05 > 1 > 13_R_17_15_12_14 > 13_R_17_15_12_14 > ZINC00077379-70 $$$$ ZINC00080999 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.6140 7.1150 -0.1214 C 0 0 0 0 0 0 4.2886 7.2461 0.3705 O 0 0 0 0 0 0 3.4143 6.1997 0.1698 C 0 0 0 0 0 0 3.7334 5.0211 -0.5460 C 0 0 0 0 0 0 2.7764 3.9988 -0.6943 C 0 0 0 0 0 0 1.4871 4.1175 -0.1330 C 0 0 0 0 0 0 1.1628 5.3079 0.5669 C 0 0 0 0 0 0 2.1222 6.3287 0.7152 C 0 0 0 0 0 0 -0.0773 5.4931 1.1079 O 0 0 0 0 0 0 0.5413 2.9937 -0.2682 C 0 0 0 0 0 0 0.7957 1.5815 -0.2404 C 0 0 0 0 0 0 -0.4262 1.0051 -0.4380 C 0 0 0 0 0 0 -1.3335 2.0310 -0.5421 N 0 0 0 0 0 0 -2.3288 1.9200 -0.6913 H 0 0 0 0 0 0 -0.7590 3.2435 -0.4299 N 0 0 0 0 0 0 1.9865 0.9251 -0.0566 O 0 0 0 0 0 0 2.7450 1.2341 1.0464 C 0 0 0 0 0 0 2.1679 1.5054 2.3070 C 0 0 0 0 0 0 2.9833 1.8445 3.4047 C 0 0 0 0 0 0 4.3908 1.9065 3.2637 C 0 0 0 0 0 0 4.9617 1.6113 2.0050 C 0 0 0 0 0 0 4.1452 1.2744 0.9080 C 0 0 0 0 0 0 5.2833 2.2756 4.4010 C 0 0 0 0 0 0 6.5111 2.3342 4.3109 O 0 0 0 0 0 0 4.6105 2.5373 5.5362 O 0 0 0 0 0 0 5.3305 2.9132 6.6967 C 0 0 0 0 0 0 5.6279 7.0210 -1.2081 H 0 0 0 0 0 0 6.1840 8.0066 0.1392 H 0 0 0 0 0 0 6.1214 6.2577 0.3232 H 0 0 0 0 0 0 4.7066 4.8728 -0.9875 H 0 0 0 0 0 0 3.0412 3.1039 -1.2374 H 0 0 0 0 0 0 1.8630 7.2266 1.2565 H 0 0 0 0 0 0 -0.6670 4.8302 0.7570 H 0 0 0 0 0 0 -0.7148 -0.0341 -0.4995 H 0 0 0 0 0 0 1.0964 1.4690 2.4365 H 0 0 0 0 0 0 2.5119 2.0621 4.3521 H 0 0 0 0 0 0 6.0342 1.6482 1.8743 H 0 0 0 0 0 0 4.5943 1.0582 -0.0501 H 0 0 0 0 0 0 4.6404 3.0896 7.5215 H 0 0 0 0 0 0 6.0252 2.1268 6.9947 H 0 0 0 0 0 0 5.8959 3.8297 6.5228 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 15 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00080999 > 27.058 > 0.000104497 > 1 > ZINC00080999-71 $$$$ ZINC00080999 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.3656 7.5509 -0.7789 C 0 0 0 0 0 0 3.9904 7.6680 -0.4432 O 0 0 0 0 0 0 3.2303 6.5195 -0.4089 C 0 0 0 0 0 0 3.7191 5.2296 -0.7161 C 0 0 0 0 0 0 2.8634 4.1145 -0.6502 C 0 0 0 0 0 0 1.5086 4.2393 -0.2705 C 0 0 0 0 0 0 1.0166 5.5431 0.0192 C 0 0 0 0 0 0 1.8774 6.6586 -0.0483 C 0 0 0 0 0 0 -0.2902 5.7644 0.3677 O 0 0 0 0 0 0 0.6720 3.0309 -0.2083 C 0 0 0 0 0 0 0.9692 1.6950 -0.1024 C 0 0 0 0 0 0 -0.2998 1.0445 -0.1349 C 0 0 0 0 0 0 -1.3109 1.8962 -0.2128 N 0 0 0 0 0 0 -1.2018 3.9807 -0.2697 H 0 0 0 0 0 0 -0.7006 3.0975 -0.2585 N 0 0 0 0 0 0 2.1861 1.0752 0.0202 O 0 0 0 0 0 0 2.8937 1.2573 1.1840 C 0 0 0 0 0 0 2.2638 1.3686 2.4441 C 0 0 0 0 0 0 3.0313 1.5601 3.6100 C 0 0 0 0 0 0 4.4432 1.6367 3.5378 C 0 0 0 0 0 0 5.0668 1.5113 2.2758 C 0 0 0 0 0 0 4.2981 1.3194 1.1112 C 0 0 0 0 0 0 5.2865 1.8426 4.7515 C 0 0 0 0 0 0 6.5158 1.9242 4.7199 O 0 0 0 0 0 0 4.5673 1.9315 5.8849 O 0 0 0 0 0 0 5.2383 2.1255 7.1173 C 0 0 0 0 0 0 5.4975 7.1571 -1.7876 H 0 0 0 0 0 0 5.8290 8.5369 -0.7475 H 0 0 0 0 0 0 5.8969 6.9146 -0.0696 H 0 0 0 0 0 0 4.7453 5.0650 -1.0068 H 0 0 0 0 0 0 3.2617 3.1440 -0.9022 H 0 0 0 0 0 0 1.5079 7.6481 0.1755 H 0 0 0 0 0 0 -0.4582 6.6592 0.6261 H 0 0 0 0 0 0 -0.5122 -0.0133 -0.0796 H 0 0 0 0 0 0 1.1879 1.3113 2.5241 H 0 0 0 0 0 0 2.5194 1.6470 4.5575 H 0 0 0 0 0 0 6.1439 1.5606 2.1960 H 0 0 0 0 0 0 4.7877 1.2225 0.1535 H 0 0 0 0 0 0 4.5149 2.1749 7.9309 H 0 0 0 0 0 0 5.9242 1.3019 7.3199 H 0 0 0 0 0 0 5.8060 3.0569 7.1081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 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 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00080999 > 21.2521 > 6.39409e-05 > 1 > ZINC00080999-72 $$$$ ZINC00082027 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.1023 -3.0091 8.9357 C 0 0 0 0 0 0 -1.6163 -3.5770 7.6055 C 0 0 0 0 0 0 -0.6547 -4.6085 7.0013 C 0 0 0 0 0 0 -2.9312 -4.1940 7.7973 N 0 0 2 0 0 0 -4.3452 -3.3063 7.3937 S 0 0 0 0 0 0 -4.1623 -1.9422 7.9104 O 0 0 0 0 0 0 -5.4887 -4.1270 7.8125 O 0 0 0 0 0 0 -4.2905 -3.2540 5.6038 C 0 0 0 0 0 0 -4.0022 -4.4273 4.8829 C 0 0 0 0 0 0 -3.9270 -4.3844 3.4766 C 0 0 0 0 0 0 -4.1308 -3.1623 2.7882 C 0 0 0 0 0 0 -4.4289 -1.9943 3.5247 C 0 0 0 0 0 0 -4.5014 -2.0361 4.9314 C 0 0 0 0 0 0 -4.0875 -3.0437 1.3741 N 0 0 0 0 0 0 -3.5048 -3.8412 0.4605 C 0 0 0 0 0 0 -2.8731 -4.8593 0.7329 O 0 0 0 0 0 0 -3.6422 -3.4264 -1.0107 C 0 0 0 0 0 0 -4.0818 -2.0016 -1.1910 C 0 0 0 0 0 0 -3.2931 -0.8800 -1.2516 C 0 0 0 0 0 0 -4.0425 0.3219 -1.4099 C 0 0 0 0 0 0 -5.3927 0.0994 -1.4727 C 0 0 0 0 0 0 -5.7726 -1.5948 -1.3490 S 0 0 0 0 0 0 -0.9754 -3.7893 9.6869 H 0 0 0 0 0 0 -0.1372 -2.5188 8.8034 H 0 0 0 0 0 0 -1.7899 -2.2642 9.3392 H 0 0 0 0 0 0 -1.7170 -2.7533 6.8957 H 0 0 0 0 0 0 -1.0269 -4.9811 6.0460 H 0 0 0 0 0 0 0.3270 -4.1699 6.8190 H 0 0 0 0 0 0 -0.5174 -5.4655 7.6616 H 0 0 0 0 0 0 -3.0515 -4.5976 8.7243 H 0 0 0 0 0 0 -3.8421 -5.3531 5.4160 H 0 0 0 0 0 0 -3.7182 -5.3023 2.9471 H 0 0 0 0 0 0 -4.5953 -1.0541 3.0188 H 0 0 0 0 0 0 -4.7169 -1.1431 5.5001 H 0 0 0 0 0 0 -4.4968 -2.2098 0.9766 H 0 0 0 0 0 0 -4.3505 -4.1018 -1.4911 H 0 0 0 0 0 0 -2.6834 -3.5848 -1.5055 H 0 0 0 0 0 0 -2.2138 -0.8788 -1.1850 H 0 0 0 0 0 0 -3.5702 1.2922 -1.4744 H 0 0 0 0 0 0 -6.1872 0.8226 -1.5968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 M END > ZINC00082027 > -11.9855 > 0.00011414 > 1 > 4_R_5_2_30 > 4_R_5_2_30 > ZINC00082027-73 $$$$ ZINC00086200 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.0615 2.3787 4.2468 C 0 0 0 0 0 0 -0.5133 1.8669 3.0001 N 0 0 0 0 0 0 0.7444 2.0696 2.5974 C 0 0 0 0 0 0 1.5622 2.6807 3.2848 O 0 0 0 0 0 0 1.1689 1.4299 1.2982 C 0 0 0 0 0 0 2.4697 0.8758 1.2469 C 0 0 0 0 0 0 2.9681 0.2806 0.0731 C 0 0 0 0 0 0 2.1699 0.2386 -1.0819 C 0 0 0 0 0 0 0.8807 0.7992 -1.0587 C 0 0 0 0 0 0 0.3734 1.4001 0.1124 C 0 0 0 0 0 0 -1.2543 2.0994 -0.0028 S 0 0 0 0 0 0 -0.9602 3.8516 0.1080 C 0 0 0 0 0 0 0.2353 4.3831 -0.4246 C 0 0 0 0 0 0 0.4955 5.7646 -0.3724 C 0 0 0 0 0 0 -0.4387 6.6495 0.2067 C 0 0 0 0 0 0 -1.6400 6.1186 0.7278 C 0 0 0 0 0 0 -1.9185 4.7321 0.6840 C 0 0 0 0 0 0 -3.2099 4.2473 1.2833 C 0 0 0 0 0 0 -3.2468 3.3518 2.1242 O 0 0 0 0 0 0 -4.3070 4.8754 0.8441 N 0 0 0 0 0 0 -5.6527 4.5614 1.3029 C 0 0 0 0 0 0 -0.1689 8.1016 0.2628 N 0 3 0 0 0 0 0.8985 8.5108 -0.1818 O 0 0 0 0 0 0 -1.0330 8.8304 0.7402 O 0 5 0 0 0 0 -1.0484 3.4695 4.2497 H 0 0 0 0 0 0 -2.0946 2.0519 4.3649 H 0 0 0 0 0 0 -0.4855 2.0230 5.1022 H 0 0 0 0 0 0 -1.1495 1.4231 2.3516 H 0 0 0 0 0 0 3.0969 0.9083 2.1275 H 0 0 0 0 0 0 3.9634 -0.1409 0.0613 H 0 0 0 0 0 0 2.5466 -0.2178 -1.9858 H 0 0 0 0 0 0 0.2734 0.7715 -1.9518 H 0 0 0 0 0 0 0.9696 3.7385 -0.8845 H 0 0 0 0 0 0 1.4212 6.1448 -0.7806 H 0 0 0 0 0 0 -2.3536 6.7881 1.1874 H 0 0 0 0 0 0 -4.1952 5.5850 0.1372 H 0 0 0 0 0 0 -5.7393 4.7151 2.3798 H 0 0 0 0 0 0 -6.3842 5.1981 0.8056 H 0 0 0 0 0 0 -5.9003 3.5208 1.0867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 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 22 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 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00086200 > 15.3155 > 5.13823e-05 > 1 > ZINC00086200-74 $$$$ ZINC00087451 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.8318 -3.4537 0.4972 C 0 0 0 0 0 0 8.5044 -3.3344 -0.9263 N 0 0 0 0 0 0 7.3019 -2.6926 -1.3042 C 0 0 0 0 0 0 7.0089 -2.5862 -2.6189 C 0 0 0 0 0 0 7.8957 -3.0902 -3.6657 C 0 0 0 0 0 0 7.6181 -2.9335 -4.8561 O 0 0 0 0 0 0 9.0209 -3.7112 -3.2050 N 0 0 0 0 0 0 9.3522 -3.8477 -1.8728 C 0 0 0 0 0 0 10.3941 -4.4163 -1.5325 O 0 0 0 0 0 0 9.9705 -4.2695 -4.1877 C 0 0 0 0 0 0 5.7802 -1.9331 -2.7216 N 0 0 0 0 0 0 5.4448 -1.6724 -1.4368 C 0 0 0 0 0 0 6.3123 -2.1058 -0.5247 N 0 0 0 0 0 0 4.2815 -0.9923 -1.1300 N 0 0 0 0 0 0 3.7140 -0.5919 0.1387 C 0 0 0 0 0 0 2.3965 0.1299 -0.0418 C 0 0 0 0 0 0 1.2514 -0.5871 -0.4465 C 0 0 0 0 0 0 0.0268 0.0835 -0.6327 C 0 0 0 0 0 0 -0.0549 1.4730 -0.4171 C 0 0 0 0 0 0 1.0881 2.1918 -0.0163 C 0 0 0 0 0 0 2.3132 1.5215 0.1699 C 0 0 0 0 0 0 5.0269 -1.5916 -3.9224 C 0 0 0 0 0 0 5.4560 -0.2330 -4.4906 C 0 0 0 0 0 0 4.5470 0.1533 -5.4995 O 0 0 0 0 0 0 8.9086 -4.5035 0.7831 H 0 0 0 0 0 0 9.7882 -2.9744 0.7104 H 0 0 0 0 0 0 8.0831 -2.9919 1.1409 H 0 0 0 0 0 0 10.9318 -3.7586 -4.1145 H 0 0 0 0 0 0 10.1426 -5.3293 -3.9921 H 0 0 0 0 0 0 9.6477 -4.1943 -5.2270 H 0 0 0 0 0 0 3.7130 -0.7082 -1.9142 H 0 0 0 0 0 0 4.4266 0.0441 0.6657 H 0 0 0 0 0 0 3.5632 -1.4763 0.7595 H 0 0 0 0 0 0 1.3114 -1.6534 -0.6128 H 0 0 0 0 0 0 -0.8500 -0.4678 -0.9404 H 0 0 0 0 0 0 -0.9944 1.9874 -0.5595 H 0 0 0 0 0 0 1.0253 3.2579 0.1479 H 0 0 0 0 0 0 3.1876 2.0790 0.4737 H 0 0 0 0 0 0 5.1471 -2.3785 -4.6669 H 0 0 0 0 0 0 3.9637 -1.5823 -3.6809 H 0 0 0 0 0 0 5.4643 0.5299 -3.7103 H 0 0 0 0 0 0 6.4648 -0.2929 -4.9024 H 0 0 0 0 0 0 4.8693 0.9355 -5.9243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00087451 > -16.8567 > 0.000117748 > 1 > ZINC00087451-75 $$$$ ZINC00087451 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.7673 -3.4217 0.5270 C 0 0 0 0 0 0 8.4715 -3.3144 -0.9076 N 0 0 0 0 0 0 7.2886 -2.6801 -1.3507 C 0 0 0 0 0 0 7.0043 -2.5765 -2.6622 C 0 0 0 0 0 0 7.9586 -3.1164 -3.6757 C 0 0 0 0 0 0 7.7218 -2.9774 -4.8738 O 0 0 0 0 0 0 9.0625 -3.7313 -3.1591 N 0 0 0 0 0 0 9.3468 -3.8457 -1.8172 C 0 0 0 0 0 0 10.3660 -4.4078 -1.4219 O 0 0 0 0 0 0 10.0463 -4.3102 -4.0963 C 0 0 0 0 0 0 5.7966 -1.9333 -2.7929 N 0 0 0 0 0 0 5.3700 -1.6289 -1.5506 C 0 0 0 0 0 0 4.2457 -0.9763 -1.2633 N 0 0 0 0 0 0 3.7394 -0.6140 0.0487 C 0 0 0 0 0 0 2.4253 0.1230 -0.0581 C 0 0 0 0 0 0 1.2766 -0.5510 -0.5243 C 0 0 0 0 0 0 0.0525 0.1360 -0.6394 C 0 0 0 0 0 0 -0.0262 1.4980 -0.2910 C 0 0 0 0 0 0 1.1192 2.1737 0.1719 C 0 0 0 0 0 0 2.3443 1.4881 0.2874 C 0 0 0 0 0 0 5.0413 -1.6095 -4.0169 C 0 0 0 0 0 0 5.3770 -0.2156 -4.5649 C 0 0 0 0 0 0 4.4167 0.0965 -5.5437 O 0 0 0 0 0 0 8.8374 -4.4699 0.8259 H 0 0 0 0 0 0 9.7264 -2.9525 0.7574 H 0 0 0 0 0 0 8.0164 -2.9517 1.1605 H 0 0 0 0 0 0 11.0072 -3.8011 -4.0020 H 0 0 0 0 0 0 10.2117 -5.3670 -3.8777 H 0 0 0 0 0 0 9.7625 -4.2556 -5.1489 H 0 0 0 0 0 0 3.6319 -0.6618 -2.0101 H 0 0 0 0 0 0 4.4658 0.0104 0.5716 H 0 0 0 0 0 0 3.5848 -1.5101 0.6521 H 0 0 0 0 0 0 1.3257 -1.5963 -0.7933 H 0 0 0 0 0 0 -0.8288 -0.3800 -0.9939 H 0 0 0 0 0 0 -0.9662 2.0248 -0.3786 H 0 0 0 0 0 0 1.0550 3.2194 0.4381 H 0 0 0 0 0 0 3.2151 2.0207 0.6412 H 0 0 0 0 0 0 5.2320 -2.3748 -4.7703 H 0 0 0 0 0 0 3.9756 -1.6843 -3.7921 H 0 0 0 0 0 0 5.3392 0.5433 -3.7818 H 0 0 0 0 0 0 6.3764 -0.1975 -5.0031 H 0 0 0 0 0 0 4.6512 0.9038 -5.9822 H 0 0 0 0 0 0 6.2667 -2.0857 -0.6570 N 0 3 0 0 0 0 6.1804 -1.9957 0.3464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00087451 > 11.671 > 7.58158e-05 > 1 > ZINC00087451-76 $$$$ ZINC00088067 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.1854 4.8704 -3.8158 C 0 0 0 0 0 0 -1.5653 3.8195 -2.7929 C 0 0 0 0 0 0 -0.6654 2.7813 -2.4775 C 0 0 0 0 0 0 -1.0191 1.8042 -1.5270 C 0 0 0 0 0 0 -2.2717 1.8611 -0.8794 C 0 0 0 0 0 0 -3.1798 2.8913 -1.2138 C 0 0 0 0 0 0 -2.8252 3.8694 -2.1627 C 0 0 0 0 0 0 -2.6034 0.8728 0.0794 N 0 0 0 0 0 0 -3.1075 1.1098 1.3046 C 0 0 0 0 0 0 -3.2690 -0.0534 1.9265 N 0 0 0 0 0 0 -2.8167 -1.0045 1.0281 N 0 0 0 0 0 0 -2.4011 -0.4539 -0.0730 N 0 0 0 0 0 0 -3.4180 2.4003 1.9073 C 0 0 0 0 0 0 -2.4218 3.3721 2.0735 C 0 0 0 0 0 0 -2.6905 4.5944 2.5673 N 0 0 0 0 0 0 -3.9447 4.8240 2.8927 C 0 0 0 0 0 0 -4.9675 4.0017 2.7948 N 0 0 0 0 0 0 -4.7129 2.7608 2.3266 C 0 0 0 0 0 0 -5.8874 1.8827 2.2017 C 0 0 0 0 0 0 -6.7237 1.9859 1.0683 C 0 0 0 0 0 0 -7.8441 1.1445 0.9187 C 0 0 0 0 0 0 -8.1410 0.1905 1.9100 C 0 0 0 0 0 0 -7.3209 0.0868 3.0497 C 0 0 0 0 0 0 -6.2024 0.9300 3.1978 C 0 0 0 0 0 0 -5.4344 0.8193 4.3086 F 0 0 0 0 0 0 -4.2198 6.0613 3.3656 N 0 0 0 0 0 0 -1.5058 4.5607 -4.8108 H 0 0 0 0 0 0 -1.6559 5.8268 -3.5855 H 0 0 0 0 0 0 -0.1061 5.0246 -3.8352 H 0 0 0 0 0 0 0.2985 2.7277 -2.9637 H 0 0 0 0 0 0 -0.3252 1.0094 -1.2911 H 0 0 0 0 0 0 -4.1534 2.9361 -0.7493 H 0 0 0 0 0 0 -3.5255 4.6556 -2.4075 H 0 0 0 0 0 0 -1.3993 3.1803 1.7824 H 0 0 0 0 0 0 -6.5008 2.7228 0.3112 H 0 0 0 0 0 0 -8.4754 1.2313 0.0455 H 0 0 0 0 0 0 -8.9975 -0.4591 1.8000 H 0 0 0 0 0 0 -7.5441 -0.6403 3.8164 H 0 0 0 0 0 0 -5.0936 6.1624 3.8541 H 0 0 0 0 0 0 -3.4310 6.5979 3.6850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00088067 > -94.6473 > 0.000169699 > 1 > ZINC00088067-77 $$$$ ZINC00090175 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.0278 11.3312 -0.0885 C 0 0 0 0 0 0 -8.9782 9.9893 -0.8242 C 0 0 0 0 0 0 -7.7299 9.3674 -0.5745 O 0 0 0 0 0 0 -7.4662 8.1667 -1.1250 C 0 0 0 0 0 0 -8.2586 7.5626 -1.8501 O 0 0 0 0 0 0 -6.1153 7.6439 -0.7667 C 0 0 0 0 0 0 -5.7019 6.3906 -1.2696 C 0 0 0 0 0 0 -4.4334 5.8698 -0.9483 C 0 0 0 0 0 0 -3.5518 6.5869 -0.1127 C 0 0 0 0 0 0 -3.9584 7.8477 0.3861 C 0 0 0 0 0 0 -5.2276 8.3675 0.0641 C 0 0 0 0 0 0 -2.2863 5.9932 0.1504 N 0 0 0 0 0 0 -1.3488 6.3101 1.0649 C 0 0 0 0 0 0 -1.4608 7.2354 1.8656 O 0 0 0 0 0 0 -0.1965 5.4123 0.9946 C 0 0 0 0 0 0 -0.3883 4.0752 0.8763 C 0 0 0 0 0 0 0.7196 3.1286 0.8663 C 0 0 0 0 0 0 0.5802 1.9199 0.7206 O 0 0 0 0 0 0 1.9433 3.6603 1.0201 N 0 0 0 0 0 0 2.7125 3.0101 1.0248 H 0 0 0 0 0 0 2.2330 5.0403 1.1459 C 0 0 0 0 0 0 1.1738 5.9776 1.1297 C 0 0 0 0 0 0 1.4930 7.3565 1.2113 C 0 0 0 0 0 0 2.8318 7.7774 1.3316 C 0 0 0 0 0 0 3.8719 6.8303 1.3632 C 0 0 0 0 0 0 3.5734 5.4591 1.2670 C 0 0 0 0 0 0 -9.9793 11.8337 -0.2625 H 0 0 0 0 0 0 -8.9142 11.1927 0.9869 H 0 0 0 0 0 0 -8.2320 11.9942 -0.4286 H 0 0 0 0 0 0 -9.1079 10.1424 -1.8967 H 0 0 0 0 0 0 -9.7888 9.3430 -0.4840 H 0 0 0 0 0 0 -6.3622 5.8200 -1.9081 H 0 0 0 0 0 0 -4.1502 4.9077 -1.3499 H 0 0 0 0 0 0 -3.3154 8.4445 1.0149 H 0 0 0 0 0 0 -5.5064 9.3315 0.4646 H 0 0 0 0 0 0 -2.0556 5.1944 -0.4170 H 0 0 0 0 0 0 -1.3839 3.6584 0.8287 H 0 0 0 0 0 0 0.7249 8.1152 1.1874 H 0 0 0 0 0 0 3.0588 8.8317 1.4007 H 0 0 0 0 0 0 4.8977 7.1566 1.4563 H 0 0 0 0 0 0 4.3780 4.7384 1.2823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00090175 > -2.23159 > 9.13539e-05 > 1 > ZINC00090175-78 $$$$ ZINC00090736 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.6612 6.9545 0.7417 C 0 0 0 0 0 0 -4.4053 6.1174 0.6143 C 0 0 0 0 0 0 -4.4838 4.7875 0.1562 C 0 0 0 0 0 0 -3.3156 4.0090 0.0416 C 0 0 0 0 0 0 -2.0528 4.5451 0.3838 C 0 0 0 0 0 0 -1.9857 5.8799 0.8435 C 0 0 0 0 0 0 -3.1524 6.6610 0.9597 C 0 0 0 0 0 0 -0.8297 3.7366 0.2586 C 0 0 0 0 0 0 0.4791 4.1574 0.3271 C 0 0 0 0 0 0 1.6219 2.8572 0.1319 S 0 0 0 0 0 0 0.2656 1.7574 -0.0516 C 0 0 0 0 0 0 -0.9184 2.3526 0.0454 N 0 0 0 0 0 0 0.3983 0.3928 -0.2440 N 0 0 0 0 0 0 1.4490 -0.4417 -0.2670 C 0 0 0 0 0 0 2.5737 -0.1696 -1.0770 C 0 0 0 0 0 0 3.6634 -1.0625 -1.0982 C 0 0 0 0 0 0 3.6242 -2.2278 -0.3102 C 0 0 0 0 0 0 2.5015 -2.5147 0.4896 C 0 0 0 0 0 0 1.4126 -1.6200 0.5089 C 0 0 0 0 0 0 5.0049 -3.3673 -0.3618 S 0 0 0 0 0 0 6.2220 -2.6831 0.0913 O 0 0 0 0 0 0 4.5815 -4.6458 0.2239 O 0 0 0 0 0 0 5.1969 -3.6543 -2.0255 N 0 0 0 0 0 0 -6.0964 6.8304 1.7335 H 0 0 0 0 0 0 -5.4420 8.0120 0.5917 H 0 0 0 0 0 0 -6.4038 6.6574 0.0007 H 0 0 0 0 0 0 -5.4384 4.3566 -0.1095 H 0 0 0 0 0 0 -3.3944 2.9922 -0.3145 H 0 0 0 0 0 0 -1.0382 6.3164 1.1187 H 0 0 0 0 0 0 -3.0802 7.6782 1.3171 H 0 0 0 0 0 0 0.8446 5.1598 0.4785 H 0 0 0 0 0 0 -0.4929 -0.0595 -0.1095 H 0 0 0 0 0 0 2.6055 0.7192 -1.6904 H 0 0 0 0 0 0 4.5299 -0.8644 -1.7120 H 0 0 0 0 0 0 2.4825 -3.4159 1.0850 H 0 0 0 0 0 0 0.5572 -1.8431 1.1303 H 0 0 0 0 0 0 6.1089 -4.0830 -2.1669 H 0 0 0 0 0 0 4.4563 -4.2800 -2.3336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00090736 > -37.4716 > 8.20187e-05 > 1 > ZINC00090736-79 $$$$ ZINC00091356 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.3559 3.3892 1.8688 C 0 0 0 0 0 0 1.2576 1.9409 1.4224 C 0 0 0 0 0 0 1.4926 0.9177 2.3631 C 0 0 0 0 0 0 1.4063 -0.4337 1.9818 C 0 0 0 0 0 0 1.0907 -0.7856 0.6507 C 0 0 0 0 0 0 0.8554 0.2438 -0.2882 C 0 0 0 0 0 0 0.9218 1.6074 0.0876 C 0 0 0 0 0 0 0.7129 2.6580 -0.8496 N 0 0 0 0 0 0 -0.0696 2.6582 -1.9418 C 0 0 0 0 0 0 -0.8055 1.7260 -2.2585 O 0 0 0 0 0 0 -0.0296 3.9041 -2.8359 C 0 0 0 0 0 0 -0.8961 5.0784 -2.3153 C 0 0 1 0 0 0 -1.7398 4.6674 -1.7572 H 0 0 0 0 0 0 -0.1126 5.9642 -1.3141 C 0 0 0 0 0 0 0.6344 5.4660 -0.4760 O 0 0 0 0 0 0 -0.2491 7.2929 -1.4120 N 0 0 0 0 0 0 -1.0103 7.9325 -2.4220 C 0 0 0 0 0 0 -1.1380 9.3364 -2.4219 C 0 0 0 0 0 0 -1.8866 9.9721 -3.4322 C 0 0 0 0 0 0 -2.5040 9.2077 -4.4424 C 0 0 0 0 0 0 -2.3759 7.8045 -4.4466 C 0 0 0 0 0 0 -1.6305 7.1649 -3.4374 C 0 0 0 0 0 0 -1.4958 5.8256 -3.4262 N 0 0 0 0 0 0 1.0157 -2.2042 0.2472 N 0 3 0 0 0 0 0.8178 -2.4660 -0.9348 O 0 0 0 0 0 0 1.1641 -3.0600 1.1146 O 0 5 0 0 0 0 2.1177 3.9176 1.2951 H 0 0 0 0 0 0 0.4002 3.8948 1.7264 H 0 0 0 0 0 0 1.6193 3.4672 2.9237 H 0 0 0 0 0 0 1.7404 1.1626 3.3859 H 0 0 0 0 0 0 1.5898 -1.2052 2.7160 H 0 0 0 0 0 0 0.6259 -0.0301 -1.3077 H 0 0 0 0 0 0 1.0949 3.5654 -0.6032 H 0 0 0 0 0 0 1.0055 4.2143 -2.9865 H 0 0 0 0 0 0 -0.3825 3.5900 -3.8188 H 0 0 0 0 0 0 0.2495 7.8614 -0.7492 H 0 0 0 0 0 0 -0.6674 9.9323 -1.6538 H 0 0 0 0 0 0 -1.9866 11.0483 -3.4335 H 0 0 0 0 0 0 -3.0765 9.6978 -5.2168 H 0 0 0 0 0 0 -2.8515 7.2279 -5.2263 H 0 0 0 0 0 0 -2.0116 5.2911 -4.1095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00091356 > 12_S_23_14_11_13 > -0.73019 > 0.000145417 > 1 > 12_S_23_14_11_13 > 12_S_23_14_11_13 > ZINC00091356-80 $$$$ ZINC00091359 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4548 2.0407 -1.8333 C 0 0 0 0 0 0 2.6303 1.2342 -1.3094 C 0 0 0 0 0 0 3.7004 0.9411 -2.1788 C 0 0 0 0 0 0 4.8024 0.1937 -1.7249 C 0 0 0 0 0 0 4.8569 -0.2676 -0.3909 C 0 0 0 0 0 0 3.7813 0.0283 0.4763 C 0 0 0 0 0 0 2.6586 0.7645 0.0264 C 0 0 0 0 0 0 1.5777 1.0939 0.8918 N 0 0 0 0 0 0 1.1137 0.4035 1.9470 C 0 0 0 0 0 0 1.5365 -0.7003 2.2840 O 0 0 0 0 0 0 -0.0107 1.0462 2.7691 C 0 0 0 0 0 0 -1.4189 0.8795 2.1448 C 0 0 2 0 0 0 -1.4387 -0.0516 1.5748 H 0 0 0 0 0 0 -1.7291 2.0084 1.1297 C 0 0 0 0 0 0 -0.8690 2.4190 0.3550 O 0 0 0 0 0 0 -2.9556 2.5465 1.1453 N 0 0 0 0 0 0 -3.9575 2.1919 2.0828 C 0 0 0 0 0 0 -5.2377 2.7757 1.9967 C 0 0 0 0 0 0 -6.2302 2.4301 2.9353 C 0 0 0 0 0 0 -5.9439 1.5055 3.9596 C 0 0 0 0 0 0 -4.6644 0.9223 4.0497 C 0 0 0 0 0 0 -3.6702 1.2632 3.1124 C 0 0 0 0 0 0 -2.4418 0.7175 3.1838 N 0 0 0 0 0 0 6.0211 -1.0388 0.0896 N 0 3 0 0 0 0 6.8982 -1.3249 -0.7202 O 0 0 0 0 0 0 6.0661 -1.3517 1.2748 O 0 5 0 0 0 0 1.3313 2.9586 -1.2580 H 0 0 0 0 0 0 1.5924 2.3184 -2.8784 H 0 0 0 0 0 0 0.5350 1.4592 -1.7620 H 0 0 0 0 0 0 3.6833 1.2875 -3.2021 H 0 0 0 0 0 0 5.6142 -0.0217 -2.4050 H 0 0 0 0 0 0 3.8328 -0.3165 1.4988 H 0 0 0 0 0 0 0.9969 1.8773 0.6108 H 0 0 0 0 0 0 0.0175 0.5746 3.7521 H 0 0 0 0 0 0 0.2200 2.0977 2.9468 H 0 0 0 0 0 0 -3.1553 3.2674 0.4735 H 0 0 0 0 0 0 -5.4675 3.4869 1.2171 H 0 0 0 0 0 0 -7.2127 2.8758 2.8705 H 0 0 0 0 0 0 -6.7064 1.2431 4.6789 H 0 0 0 0 0 0 -4.4546 0.2162 4.8397 H 0 0 0 0 0 0 -2.2815 -0.0018 3.8733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00091359 > 12_R_23_14_11_13 > -0.73019 > 0.000160706 > 1 > 12_R_23_14_11_13 > 12_R_23_14_11_13 > ZINC00091359-81 $$$$ ZINC00092130 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5513 8.0276 -1.4102 C 0 0 0 0 0 0 3.3650 7.6133 0.0532 C 0 0 0 0 0 0 2.8144 6.2062 0.1781 C 0 0 0 0 0 0 3.6885 5.1048 0.2485 C 0 0 0 0 0 0 3.1759 3.7981 0.3604 C 0 0 0 0 0 0 1.7788 3.5642 0.3957 C 0 0 0 0 0 0 0.9113 4.6834 0.3314 C 0 0 0 0 0 0 1.4239 5.9898 0.2199 C 0 0 0 0 0 0 1.2830 2.2234 0.5241 N 0 0 0 0 0 0 2.1243 1.1360 1.0170 C 0 0 0 0 0 0 1.1995 -0.0776 1.2326 C 0 0 2 0 0 0 1.6546 -0.9673 0.7959 H 0 0 0 0 0 0 -0.0858 0.2818 0.4751 C 0 0 0 0 0 0 0.0750 1.7555 0.1510 C 0 0 0 0 0 0 -0.8202 2.3736 -0.4226 O 0 0 0 0 0 0 0.9085 -0.3248 2.7188 C 0 0 0 0 0 0 0.4405 0.5882 3.3934 O 0 0 0 0 0 0 1.1837 -1.5566 3.1820 N 0 0 0 0 0 0 1.0310 -2.0839 4.4958 C 0 0 0 0 0 0 1.0899 -3.4879 4.6348 C 0 0 0 0 0 0 0.9636 -4.0877 5.9027 C 0 0 0 0 0 0 0.7827 -3.2884 7.0464 C 0 0 0 0 0 0 0.7309 -1.8886 6.9231 C 0 0 0 0 0 0 0.8591 -1.2859 5.6553 C 0 0 0 0 0 0 0.5591 -1.1233 8.0387 O 0 0 0 0 0 0 3.9463 9.0410 -1.4820 H 0 0 0 0 0 0 4.2458 7.3607 -1.9218 H 0 0 0 0 0 0 2.6038 7.9992 -1.9491 H 0 0 0 0 0 0 2.6906 8.3091 0.5542 H 0 0 0 0 0 0 4.3164 7.6763 0.5829 H 0 0 0 0 0 0 4.7573 5.2585 0.2150 H 0 0 0 0 0 0 3.8806 2.9825 0.4092 H 0 0 0 0 0 0 -0.1612 4.5645 0.3770 H 0 0 0 0 0 0 0.7409 6.8253 0.1679 H 0 0 0 0 0 0 2.6363 1.4388 1.9329 H 0 0 0 0 0 0 2.8855 0.8997 0.2727 H 0 0 0 0 0 0 -0.9974 0.1274 1.0552 H 0 0 0 0 0 0 -0.1751 -0.2820 -0.4531 H 0 0 0 0 0 0 1.5047 -2.2146 2.4908 H 0 0 0 0 0 0 1.2266 -4.1219 3.7709 H 0 0 0 0 0 0 1.0045 -5.1625 6.0008 H 0 0 0 0 0 0 0.6847 -3.7476 8.0197 H 0 0 0 0 0 0 0.8312 -0.2095 5.5915 H 0 0 0 0 0 0 0.4832 -0.1996 7.8525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00092130 > 11_S_16_10_13_12 > 11 > 7.96059e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC00092130-82 $$$$ ZINC00093102 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.5940 4.4972 -2.3488 C 0 0 0 0 0 0 3.4610 3.9600 -1.4674 C 0 0 0 0 0 0 2.1688 4.4574 -1.9040 N 0 0 0 0 0 0 1.3246 3.8519 -2.8403 C 0 0 0 0 0 0 1.4918 2.6603 -3.5769 C 0 0 0 0 0 0 0.4921 2.2354 -4.4712 C 0 0 0 0 0 0 -0.6772 3.0008 -4.6317 C 0 0 0 0 0 0 -0.8449 4.1923 -3.9006 C 0 0 0 0 0 0 0.1477 4.6393 -2.9980 C 0 0 0 0 0 0 0.2899 5.7719 -2.1282 C 0 0 0 0 0 0 1.5464 5.6332 -1.4735 C 0 0 0 0 0 0 1.9827 6.6076 -0.5530 C 0 0 0 0 0 0 1.1722 7.7208 -0.2635 C 0 0 0 0 0 0 -0.0841 7.8679 -0.8853 C 0 0 0 0 0 0 -0.5042 6.9010 -1.8271 C 0 0 0 0 0 0 -0.9109 9.0455 -0.5556 C 0 0 0 0 0 0 -2.1769 9.0451 -0.3065 N 0 0 0 0 0 0 -2.8510 7.8679 -0.2301 N 0 0 0 0 0 0 -4.1745 7.7451 -0.0385 C 0 0 0 0 0 0 -4.9254 8.7093 0.1284 O 0 0 0 0 0 0 -4.6516 6.3261 -0.0432 C 0 0 0 0 0 0 -5.9724 5.8438 0.2243 C 0 0 0 0 0 0 -6.0269 4.5427 0.1224 N 0 0 0 0 0 0 -4.7229 4.1615 -0.2181 O 0 0 0 0 0 0 -3.8900 5.2868 -0.3154 N 0 0 0 0 0 0 -7.1161 6.5809 0.5573 N 0 0 0 0 0 0 4.4569 4.1973 -3.3882 H 0 0 0 0 0 0 4.6318 5.5865 -2.3187 H 0 0 0 0 0 0 5.5606 4.1190 -2.0161 H 0 0 0 0 0 0 3.6173 4.2454 -0.4269 H 0 0 0 0 0 0 3.4456 2.8701 -1.4867 H 0 0 0 0 0 0 2.3865 2.0679 -3.4595 H 0 0 0 0 0 0 0.6215 1.3217 -5.0330 H 0 0 0 0 0 0 -1.4472 2.6750 -5.3160 H 0 0 0 0 0 0 -1.7453 4.7742 -4.0292 H 0 0 0 0 0 0 2.9403 6.5042 -0.0650 H 0 0 0 0 0 0 1.5174 8.4568 0.4488 H 0 0 0 0 0 0 -1.4452 7.0180 -2.3446 H 0 0 0 0 0 0 -0.3932 10.0042 -0.5067 H 0 0 0 0 0 0 -2.3042 7.0246 -0.3450 H 0 0 0 0 0 0 -7.0846 7.5929 0.5834 H 0 0 0 0 0 0 -8.0110 6.1309 0.6716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00093102 > 46.2019 > 0.000106837 > 1 > ZINC00093102-83 $$$$ ZINC00099178 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -7.1278 -3.1207 -8.0981 C 0 0 0 0 0 0 -7.6230 -2.1145 -7.0651 C 0 0 0 0 0 0 -8.5254 -1.3406 -7.3812 O 0 0 0 0 0 0 -6.9803 -2.1257 -5.7194 C 0 0 0 0 0 0 -7.4128 -1.2037 -4.7411 C 0 0 0 0 0 0 -6.8309 -1.1878 -3.4592 C 0 0 0 0 0 0 -5.7983 -2.0957 -3.1256 C 0 0 0 0 0 0 -5.3637 -3.0179 -4.1069 C 0 0 0 0 0 0 -5.9478 -3.0340 -5.3882 C 0 0 0 0 0 0 -5.2058 -2.0835 -1.8206 N 0 0 0 0 0 0 -4.9869 -3.1780 -1.0732 C 0 0 0 0 0 0 -5.2623 -4.3410 -1.3676 O 0 0 0 0 0 0 -4.3357 -2.8293 0.2549 C 0 0 0 0 0 0 -4.2189 -1.3037 0.1981 C 0 0 2 0 0 0 -4.8550 -0.8531 0.9591 H 0 0 0 0 0 0 -4.7981 -0.9767 -1.1765 C 0 0 0 0 0 0 -4.8670 0.1803 -1.5912 O 0 0 0 0 0 0 -2.4994 -0.7442 0.4278 S 0 0 0 0 0 0 -2.4988 1.0280 0.3283 C 0 0 0 0 0 0 -3.4900 1.7694 1.0046 C 0 0 0 0 0 0 -3.4990 3.1756 0.9300 C 0 0 0 0 0 0 -2.5119 3.8456 0.1828 C 0 0 0 0 0 0 -1.5146 3.1114 -0.4873 C 0 0 0 0 0 0 -1.5012 1.7038 -0.4170 C 0 0 0 0 0 0 -0.5392 1.0252 -1.0629 N 0 0 0 0 0 0 -7.2781 -4.1381 -7.7385 H 0 0 0 0 0 0 -7.6785 -3.0009 -9.0309 H 0 0 0 0 0 0 -6.0689 -2.9653 -8.3016 H 0 0 0 0 0 0 -8.1992 -0.4980 -4.9719 H 0 0 0 0 0 0 -7.1868 -0.4665 -2.7370 H 0 0 0 0 0 0 -4.5787 -3.7271 -3.8843 H 0 0 0 0 0 0 -5.5873 -3.7574 -6.1041 H 0 0 0 0 0 0 -3.3691 -3.3277 0.3307 H 0 0 0 0 0 0 -4.9653 -3.1614 1.0803 H 0 0 0 0 0 0 -4.2479 1.2669 1.5842 H 0 0 0 0 0 0 -4.2632 3.7396 1.4450 H 0 0 0 0 0 0 -2.5175 4.9244 0.1237 H 0 0 0 0 0 0 -0.7609 3.6402 -1.0521 H 0 0 0 0 0 0 -0.6441 0.0241 -1.1496 H 0 0 0 0 0 0 -0.0267 1.4731 -1.8075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 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 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 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 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00099178 > 14_R_18_16_13_15 > 35.0902 > 9.97964e-05 > 1 > 14_R_18_16_13_15 > 14_R_18_16_13_15 > ZINC00099178-84 $$$$ ZINC00099180 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.2953 2.4633 8.2481 C 0 0 0 0 0 0 -5.3062 2.7320 7.1387 C 0 0 0 0 0 0 -6.3475 3.3232 7.4204 O 0 0 0 0 0 0 -4.9725 2.2593 5.7643 C 0 0 0 0 0 0 -5.8916 2.4836 4.7156 C 0 0 0 0 0 0 -5.6080 2.0540 3.4051 C 0 0 0 0 0 0 -4.3949 1.3871 3.1128 C 0 0 0 0 0 0 -3.4753 1.1606 4.1641 C 0 0 0 0 0 0 -3.7595 1.5921 5.4742 C 0 0 0 0 0 0 -4.1007 0.9511 1.7797 N 0 0 0 0 0 0 -4.9591 0.2934 0.9832 C 0 0 0 0 0 0 -6.1137 -0.0372 1.2525 O 0 0 0 0 0 0 -4.3363 -0.0314 -0.3647 C 0 0 0 0 0 0 -2.9220 0.5441 -0.2465 C 0 0 1 0 0 0 -2.7799 1.3453 -0.9710 H 0 0 0 0 0 0 -2.9266 1.1473 1.1566 C 0 0 0 0 0 0 -1.9572 1.7635 1.5996 O 0 0 0 0 0 0 -1.6503 -0.7384 -0.4954 S 0 0 0 0 0 0 -0.0649 0.0158 -0.2361 C 0 0 0 0 0 0 0.2083 1.2853 -0.7866 C 0 0 0 0 0 0 1.4648 1.8891 -0.5878 C 0 0 0 0 0 0 2.4549 1.2217 0.1578 C 0 0 0 0 0 0 2.1912 -0.0500 0.7020 C 0 0 0 0 0 0 0.9353 -0.6592 0.5063 C 0 0 0 0 0 0 0.7076 -1.8750 1.0296 N 0 0 0 0 0 0 -3.3474 2.9510 8.0233 H 0 0 0 0 0 0 -4.6668 2.8536 9.1953 H 0 0 0 0 0 0 -4.1297 1.3922 8.3587 H 0 0 0 0 0 0 -6.8265 2.9898 4.9139 H 0 0 0 0 0 0 -6.3361 2.2419 2.6285 H 0 0 0 0 0 0 -2.5379 0.6563 3.9741 H 0 0 0 0 0 0 -3.0268 1.4012 6.2438 H 0 0 0 0 0 0 -4.9057 0.4437 -1.1634 H 0 0 0 0 0 0 -4.3464 -1.1100 -0.5231 H 0 0 0 0 0 0 -0.5428 1.8047 -1.3603 H 0 0 0 0 0 0 1.6672 2.8654 -1.0042 H 0 0 0 0 0 0 3.4181 1.6853 0.3147 H 0 0 0 0 0 0 2.9607 -0.5487 1.2728 H 0 0 0 0 0 0 -0.1322 -2.3735 0.7696 H 0 0 0 0 0 0 1.4620 -2.4329 1.4002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 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 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 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 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00099180 > 14_S_18_16_13_15 > 34.9937 > 8.08835e-05 > 1 > 14_S_18_16_13_15 > 14_S_18_16_13_15 > ZINC00099180-85 $$$$ ZINC00103368 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -8.0540 -2.8043 2.9439 C 0 0 0 0 0 0 -6.9699 -3.5467 2.1748 C 0 0 0 0 0 0 -7.0405 -4.7677 2.0661 O 0 0 0 0 0 0 -5.9820 -2.7853 1.6741 N 0 0 0 0 0 0 -4.8440 -3.1734 0.9137 C 0 0 0 0 0 0 -4.7581 -4.3894 0.1955 C 0 0 0 0 0 0 -3.6020 -4.6927 -0.5468 C 0 0 0 0 0 0 -2.5281 -3.7849 -0.5902 C 0 0 0 0 0 0 -2.6036 -2.5579 0.1009 C 0 0 0 0 0 0 -3.7658 -2.2641 0.8563 C 0 0 0 0 0 0 -1.4760 -1.6945 0.0205 N 0 0 0 0 0 0 -1.3804 -0.3875 0.3181 C 0 0 0 0 0 0 -2.3235 0.3361 0.6302 O 0 0 0 0 0 0 -0.0090 0.1967 0.1361 C 0 0 0 0 0 0 1.1511 -0.5382 0.4602 C 0 0 0 0 0 0 2.4251 0.0392 0.3037 C 0 0 0 0 0 0 2.5719 1.3666 -0.1763 C 0 0 0 0 0 0 1.4047 2.1110 -0.4985 C 0 0 0 0 0 0 0.1318 1.5216 -0.3251 C 0 0 0 0 0 0 1.4801 3.4948 -1.0089 N 0 3 0 0 0 0 0.6169 4.2838 -0.6353 O 0 0 0 0 0 0 2.3608 3.7820 -1.8133 O 0 5 0 0 0 0 3.8034 1.9748 -0.3154 O 0 0 0 0 0 0 4.9789 1.2220 -0.0536 C 0 0 0 0 0 0 -8.5313 -2.0569 2.3102 H 0 0 0 0 0 0 -8.8216 -3.5004 3.2839 H 0 0 0 0 0 0 -7.6328 -2.3102 3.8193 H 0 0 0 0 0 0 -6.0317 -1.8065 1.9080 H 0 0 0 0 0 0 -5.5689 -5.1030 0.1951 H 0 0 0 0 0 0 -3.5442 -5.6264 -1.0872 H 0 0 0 0 0 0 -1.6524 -4.0403 -1.1692 H 0 0 0 0 0 0 -3.8407 -1.3425 1.4129 H 0 0 0 0 0 0 -0.6329 -2.1021 -0.3481 H 0 0 0 0 0 0 1.0773 -1.5427 0.8525 H 0 0 0 0 0 0 3.2810 -0.5594 0.5755 H 0 0 0 0 0 0 -0.7522 2.0997 -0.5591 H 0 0 0 0 0 0 5.0294 0.9108 0.9906 H 0 0 0 0 0 0 5.0448 0.3449 -0.6989 H 0 0 0 0 0 0 5.8526 1.8424 -0.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 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 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00103368 > 25.588 > 0.000108905 > 1 > ZINC00103368-86 $$$$ ZINC00108901 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.7232 5.3320 -0.7529 C 0 0 0 0 0 0 3.6687 4.2794 -0.4493 C 0 0 0 0 0 0 3.9597 3.0847 -0.3973 O 0 0 0 0 0 0 2.4468 4.8214 -0.2564 O 0 0 0 0 0 0 1.3565 4.0302 0.0184 C 0 0 0 0 0 0 0.6140 4.2815 1.1888 C 0 0 0 0 0 0 -0.5242 3.5107 1.4943 C 0 0 0 0 0 0 -0.9468 2.4816 0.6190 C 0 0 0 0 0 0 -0.2024 2.2315 -0.5530 C 0 0 0 0 0 0 0.9340 3.0049 -0.8575 C 0 0 0 0 0 0 -2.0697 1.6472 0.8691 N 0 0 0 0 0 0 -3.1313 1.8663 1.6653 C 0 0 0 0 0 0 -3.3106 2.8886 2.3253 O 0 0 0 0 0 0 -4.1767 0.7508 1.7180 C 0 0 0 0 0 0 -5.5643 1.2019 1.1957 C 0 0 1 0 0 0 -5.4169 1.9296 0.3954 H 0 0 0 0 0 0 -6.3075 0.0286 0.5216 C 0 0 0 0 0 0 -5.7660 -0.6262 -0.3642 O 0 0 0 0 0 0 -7.5566 -0.2411 0.9240 N 0 0 0 0 0 0 -8.2320 0.4850 1.9375 C 0 0 0 0 0 0 -9.5482 0.1300 2.2964 C 0 0 0 0 0 0 -10.2190 0.8507 3.3044 C 0 0 0 0 0 0 -9.5766 1.9243 3.9533 C 0 0 0 0 0 0 -8.2612 2.2819 3.5969 C 0 0 0 0 0 0 -7.5876 1.5644 2.5899 C 0 0 0 0 0 0 -6.3314 1.8914 2.2367 N 0 0 0 0 0 0 4.8144 6.0248 0.0830 H 0 0 0 0 0 0 5.6908 4.8597 -0.9212 H 0 0 0 0 0 0 4.4492 5.8931 -1.6458 H 0 0 0 0 0 0 0.9209 5.0678 1.8624 H 0 0 0 0 0 0 -1.0536 3.7236 2.4109 H 0 0 0 0 0 0 -0.4984 1.4485 -1.2358 H 0 0 0 0 0 0 1.4879 2.8037 -1.7629 H 0 0 0 0 0 0 -2.1083 0.7960 0.3310 H 0 0 0 0 0 0 -3.7987 -0.0989 1.1472 H 0 0 0 0 0 0 -4.2579 0.3947 2.7454 H 0 0 0 0 0 0 -8.0318 -1.0031 0.4724 H 0 0 0 0 0 0 -10.0496 -0.6912 1.8057 H 0 0 0 0 0 0 -11.2281 0.5798 3.5807 H 0 0 0 0 0 0 -10.0927 2.4756 4.7261 H 0 0 0 0 0 0 -7.7756 3.1059 4.0990 H 0 0 0 0 0 0 -5.8682 2.6631 2.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00108901 > 15_S_26_17_14_16 > 0.977951 > 0.000126882 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00108901-87 $$$$ ZINC00108905 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.2750 12.5088 6.3872 C 0 0 0 0 0 0 -6.0871 11.0636 5.9536 C 0 0 0 0 0 0 -7.0353 10.2794 5.9281 O 0 0 0 0 0 0 -4.8062 10.7925 5.6215 O 0 0 0 0 0 0 -4.4298 9.5348 5.2126 C 0 0 0 0 0 0 -3.7793 9.3926 3.9713 C 0 0 0 0 0 0 -3.3544 8.1262 3.5256 C 0 0 0 0 0 0 -3.5623 6.9786 4.3281 C 0 0 0 0 0 0 -4.2138 7.1229 5.5712 C 0 0 0 0 0 0 -4.6357 8.3905 6.0158 C 0 0 0 0 0 0 -3.1823 5.6644 3.9413 N 0 0 0 0 0 0 -2.2960 5.2714 3.0089 C 0 0 0 0 0 0 -1.6197 6.0352 2.3217 O 0 0 0 0 0 0 -2.1216 3.7608 2.8369 C 0 0 0 0 0 0 -2.4558 3.2722 1.4047 C 0 0 2 0 0 0 -3.2941 3.8590 1.0244 H 0 0 0 0 0 0 -2.9741 1.8177 1.4254 C 0 0 0 0 0 0 -3.8940 1.4926 2.1700 O 0 0 0 0 0 0 -2.3979 0.9309 0.6028 N 0 0 0 0 0 0 -1.3322 1.2483 -0.2768 C 0 0 0 0 0 0 -0.7884 0.2495 -1.1098 C 0 0 0 0 0 0 0.2729 0.5645 -1.9815 C 0 0 0 0 0 0 0.7910 1.8746 -2.0211 C 0 0 0 0 0 0 0.2498 2.8752 -1.1897 C 0 0 0 0 0 0 -0.8115 2.5646 -0.3181 C 0 0 0 0 0 0 -1.3407 3.5068 0.4830 N 0 0 0 0 0 0 -6.0115 13.1829 5.5728 H 0 0 0 0 0 0 -7.3134 12.6877 6.6654 H 0 0 0 0 0 0 -5.6411 12.7301 7.2453 H 0 0 0 0 0 0 -3.6084 10.2600 3.3510 H 0 0 0 0 0 0 -2.8774 8.0612 2.5594 H 0 0 0 0 0 0 -4.3925 6.2641 6.2014 H 0 0 0 0 0 0 -5.1272 8.4822 6.9734 H 0 0 0 0 0 0 -3.6157 4.9169 4.4598 H 0 0 0 0 0 0 -2.7478 3.2586 3.5758 H 0 0 0 0 0 0 -1.0963 3.4946 3.0953 H 0 0 0 0 0 0 -2.7507 -0.0102 0.6202 H 0 0 0 0 0 0 -1.1775 -0.7577 -1.0869 H 0 0 0 0 0 0 0.6909 -0.2000 -2.6209 H 0 0 0 0 0 0 1.6051 2.1141 -2.6899 H 0 0 0 0 0 0 0.6523 3.8770 -1.2257 H 0 0 0 0 0 0 -0.9637 4.4458 0.4658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 26 42 1 0 0 0 M END > ZINC00108905 > 15_R_26_17_14_16 > 1.11594 > 0.000145014 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC00108905-88 $$$$ ZINC00111293 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.4851 -0.4489 -1.8551 C 0 0 0 0 0 0 0.0062 -0.1000 -0.1428 S 0 0 0 0 0 0 1.4248 -0.4430 0.0017 O 0 0 0 0 0 0 -1.0117 -0.6557 0.7566 O 0 0 0 0 0 0 -0.1028 1.5984 -0.0672 N 0 0 1 0 0 0 -1.3260 2.2678 0.3536 C 0 0 0 0 0 0 -1.0777 3.7370 0.6226 C 0 0 0 0 0 0 -0.5991 4.1529 1.8814 C 0 0 0 0 0 0 -0.3476 5.5170 2.1282 C 0 0 0 0 0 0 -0.5772 6.4807 1.1177 C 0 0 0 0 0 0 -1.0341 6.0532 -0.1480 C 0 0 0 0 0 0 -1.2856 4.6894 -0.3950 C 0 0 0 0 0 0 -0.3003 7.9375 1.3555 C 0 0 0 0 0 0 0.0523 8.6800 0.4417 O 0 0 0 0 0 0 -0.5287 8.3714 2.5980 N 0 0 0 0 0 0 -0.3549 9.7484 3.0271 C 0 0 0 0 0 0 -0.4228 9.8684 4.5383 C 0 0 0 0 0 0 -1.3164 10.7798 5.1394 C 0 0 0 0 0 0 -1.3822 10.8859 6.5426 C 0 0 0 0 0 0 -0.5538 10.0831 7.3502 C 0 0 0 0 0 0 0.3424 9.1748 6.7547 C 0 0 0 0 0 0 0.4084 9.0678 5.3518 C 0 0 0 0 0 0 0.1965 0.0609 -2.5321 H 0 0 0 0 0 0 -0.4216 -1.5241 -2.0113 H 0 0 0 0 0 0 -1.5074 -0.1143 -2.0115 H 0 0 0 0 0 0 0.7785 2.0872 0.0844 H 0 0 0 0 0 0 -2.0939 2.1365 -0.4095 H 0 0 0 0 0 0 -1.7027 1.7955 1.2627 H 0 0 0 0 0 0 -0.4164 3.4239 2.6586 H 0 0 0 0 0 0 0.0353 5.8113 3.0946 H 0 0 0 0 0 0 -1.1901 6.7787 -0.9348 H 0 0 0 0 0 0 -1.6316 4.3784 -1.3703 H 0 0 0 0 0 0 -0.8778 7.7129 3.2751 H 0 0 0 0 0 0 0.6122 10.1261 2.6891 H 0 0 0 0 0 0 -1.1191 10.3695 2.5568 H 0 0 0 0 0 0 -1.9568 11.4005 4.5292 H 0 0 0 0 0 0 -2.0682 11.5844 6.9999 H 0 0 0 0 0 0 -0.6037 10.1663 8.4264 H 0 0 0 0 0 0 0.9818 8.5628 7.3746 H 0 0 0 0 0 0 1.1048 8.3746 4.9018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00111293 > -69.7489 > 0.00010375 > 1 > 5_R_2_6_26 > 5_R_2_6_26 > ZINC00111293-89 $$$$ ZINC00111773 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.1515 0.2268 0.2446 C 0 0 0 0 0 0 -0.6388 0.9436 1.3404 C 0 0 0 0 0 0 0.1262 0.9102 2.5368 O 0 0 0 0 0 0 -0.3950 1.5158 3.6618 C 0 0 0 0 0 0 -1.6553 2.1594 3.7202 C 0 0 0 0 0 0 -2.1074 2.7527 4.9234 C 0 0 0 0 0 0 -1.2852 2.7067 6.0731 C 0 0 0 0 0 0 -0.0325 2.0673 6.0203 C 0 0 0 0 0 0 0.4024 1.4772 4.8210 C 0 0 0 0 0 0 1.6108 0.8572 4.7590 O 0 0 0 0 0 0 -3.4392 3.4344 4.9737 C 0 0 0 0 0 0 -4.1066 3.5453 6.2165 N 0 0 0 0 0 0 -3.6802 3.1543 7.0395 H 0 0 0 0 0 0 -5.3042 4.1251 6.3947 C 0 0 0 0 0 0 -5.8720 4.2146 7.4789 O 0 0 0 0 0 0 -5.8700 4.6404 5.1302 C 0 0 0 0 0 0 -7.0925 5.2877 4.8418 C 0 0 0 0 0 0 -7.1576 5.5400 3.5343 N 0 0 0 0 0 0 -5.9934 5.0763 2.9809 N 0 0 0 0 0 0 -5.1984 4.5102 3.9668 C 0 0 0 0 0 0 -3.9613 3.8938 3.8609 N 0 0 0 0 0 0 -5.7652 5.1963 1.5841 C 0 0 0 0 0 0 -4.4555 5.3369 1.0712 C 0 0 0 0 0 0 -4.2404 5.4540 -0.3164 C 0 0 0 0 0 0 -5.3333 5.4349 -1.2037 C 0 0 0 0 0 0 -6.6421 5.3032 -0.7018 C 0 0 0 0 0 0 -6.8566 5.1868 0.6857 C 0 0 0 0 0 0 0.3465 -0.8104 0.5180 H 0 0 0 0 0 0 1.1109 0.7147 0.0715 H 0 0 0 0 0 0 -0.3987 0.2269 -0.6965 H 0 0 0 0 0 0 -0.8314 1.9745 1.0384 H 0 0 0 0 0 0 -1.5980 0.4444 1.4865 H 0 0 0 0 0 0 -2.2909 2.2024 2.8487 H 0 0 0 0 0 0 -1.5913 3.1675 7.0006 H 0 0 0 0 0 0 0.5997 2.0315 6.8959 H 0 0 0 0 0 0 1.7350 0.5256 3.8793 H 0 0 0 0 0 0 -7.9034 5.5650 5.4998 H 0 0 0 0 0 0 -3.6078 5.3694 1.7383 H 0 0 0 0 0 0 -3.2363 5.5646 -0.6991 H 0 0 0 0 0 0 -5.1693 5.5275 -2.2677 H 0 0 0 0 0 0 -7.4840 5.2941 -1.3787 H 0 0 0 0 0 0 -7.8642 5.0882 1.0637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00111773 > -12.9646 > 0.000106052 > 1 > ZINC00111773-90 $$$$ ZINC00111773 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 1.3247 1.6773 0.4616 C 0 0 0 0 0 0 0.2790 2.0775 1.5035 C 0 0 0 0 0 0 0.3282 1.1388 2.5676 O 0 0 0 0 0 0 -0.5112 1.3294 3.6465 C 0 0 0 0 0 0 -1.4802 2.3588 3.7414 C 0 0 0 0 0 0 -2.2922 2.4704 4.8926 C 0 0 0 0 0 0 -2.1328 1.5573 5.9571 C 0 0 0 0 0 0 -1.1747 0.5304 5.8663 C 0 0 0 0 0 0 -0.3750 0.4217 4.7149 C 0 0 0 0 0 0 0.5543 -0.5662 4.6125 O 0 0 0 0 0 0 -3.3169 3.5482 4.9785 C 0 0 0 0 0 0 -3.5224 4.1478 6.1292 N 0 0 0 0 0 0 -3.9732 3.3303 2.9782 H 0 0 0 0 0 0 -4.4941 5.1608 6.2683 C 0 0 0 0 0 0 -4.7348 5.7615 7.3132 O 0 0 0 0 0 0 -5.2706 5.4944 5.0354 C 0 0 0 0 0 0 -6.3363 6.3858 4.7701 C 0 0 0 0 0 0 -6.6966 6.2680 3.4869 N 0 0 0 0 0 0 -5.8721 5.3268 2.9308 N 0 0 0 0 0 0 -5.0108 4.8449 3.8978 C 0 0 0 0 0 0 -4.0484 3.8626 3.8306 N 0 0 0 0 0 0 -5.9908 4.9677 1.5673 C 0 0 0 0 0 0 -4.8389 4.6995 0.7939 C 0 0 0 0 0 0 -4.9640 4.3319 -0.5605 C 0 0 0 0 0 0 -6.2395 4.2346 -1.1495 C 0 0 0 0 0 0 -7.3902 4.5128 -0.3867 C 0 0 0 0 0 0 -7.2660 4.8819 0.9671 C 0 0 0 0 0 0 1.1260 0.6789 0.0713 H 0 0 0 0 0 0 2.3256 1.6751 0.8938 H 0 0 0 0 0 0 1.3250 2.3716 -0.3788 H 0 0 0 0 0 0 0.4931 3.0826 1.8708 H 0 0 0 0 0 0 -0.7112 2.0827 1.0454 H 0 0 0 0 0 0 -1.6024 3.0792 2.9487 H 0 0 0 0 0 0 -2.7458 1.6410 6.8436 H 0 0 0 0 0 0 -1.0518 -0.1715 6.6782 H 0 0 0 0 0 0 1.0032 -0.4718 3.7832 H 0 0 0 0 0 0 -6.8468 7.0752 5.4270 H 0 0 0 0 0 0 -3.8545 4.7982 1.2261 H 0 0 0 0 0 0 -4.0820 4.1343 -1.1527 H 0 0 0 0 0 0 -6.3363 3.9564 -2.1895 H 0 0 0 0 0 0 -8.3693 4.4477 -0.8392 H 0 0 0 0 0 0 -8.1507 5.0987 1.5494 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00111773 > -13.3061 > 6.26527e-05 > 1 > ZINC00111773-91 $$$$ ZINC00111773 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3569 0.7666 0.1505 C 0 0 0 0 0 0 -0.4829 1.3681 1.2785 C 0 0 0 0 0 0 0.1378 1.0495 2.5157 O 0 0 0 0 0 0 -0.4608 1.4929 3.6778 C 0 0 0 0 0 0 -1.6510 2.2586 3.7296 C 0 0 0 0 0 0 -2.2022 2.6753 4.9681 C 0 0 0 0 0 0 -1.5345 2.3067 6.1624 C 0 0 0 0 0 0 -0.3507 1.5463 6.1207 C 0 0 0 0 0 0 0.1773 1.1457 4.8824 C 0 0 0 0 0 0 1.3203 0.4107 4.8234 O 0 0 0 0 0 0 -3.4510 3.4799 5.0107 C 0 0 0 0 0 0 -3.9485 3.7633 6.2151 N 0 0 0 0 0 0 -6.3420 5.2521 7.5791 H 0 0 0 0 0 0 -5.0723 4.4792 6.3403 C 0 0 0 0 0 0 -5.5499 4.7438 7.5873 O 0 0 0 0 0 0 -5.7257 4.9342 5.1872 C 0 0 0 0 0 0 -6.8871 5.6821 4.8171 C 0 0 0 0 0 0 -6.9950 5.7896 3.5155 N 0 0 0 0 0 0 -5.9181 5.1370 2.9840 N 0 0 0 0 0 0 -5.1037 4.5805 3.9719 C 0 0 0 0 0 0 -3.9668 3.8526 3.8397 N 0 0 0 0 0 0 -5.7629 5.0852 1.5709 C 0 0 0 0 0 0 -4.4782 5.0600 0.9794 C 0 0 0 0 0 0 -4.3353 5.0124 -0.4213 C 0 0 0 0 0 0 -5.4752 4.9933 -1.2468 C 0 0 0 0 0 0 -6.7587 5.0247 -0.6699 C 0 0 0 0 0 0 -6.9016 5.0724 0.7307 C 0 0 0 0 0 0 0.4260 -0.3169 0.2503 H 0 0 0 0 0 0 1.3697 1.1700 0.1596 H 0 0 0 0 0 0 -0.0827 0.9860 -0.8225 H 0 0 0 0 0 0 -0.5468 2.4499 1.1509 H 0 0 0 0 0 0 -1.4936 0.9583 1.2416 H 0 0 0 0 0 0 -2.1595 2.5355 2.8201 H 0 0 0 0 0 0 -1.9278 2.6074 7.1228 H 0 0 0 0 0 0 0.1509 1.2709 7.0369 H 0 0 0 0 0 0 1.5132 0.2384 3.9115 H 0 0 0 0 0 0 -7.6371 6.1339 5.4501 H 0 0 0 0 0 0 -3.5901 5.0827 1.5936 H 0 0 0 0 0 0 -3.3489 4.9935 -0.8615 H 0 0 0 0 0 0 -5.3654 4.9580 -2.3213 H 0 0 0 0 0 0 -7.6357 5.0134 -1.3006 H 0 0 0 0 0 0 -7.8930 5.0959 1.1597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00111773 > -92.0052 > 0.000101383 > 1 > ZINC00111773-92 $$$$ ZINC00111808 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3917 0.5492 0.5430 C 0 0 0 0 0 0 1.2467 1.5527 0.5350 C 0 0 0 0 0 0 1.4778 2.7267 0.8097 O 0 0 0 0 0 0 0.0354 1.0545 0.2323 N 0 0 0 0 0 0 -1.2180 1.7203 0.1388 C 0 0 0 0 0 0 -1.3596 3.1219 0.0053 C 0 0 0 0 0 0 -2.6376 3.7057 -0.0983 C 0 0 0 0 0 0 -3.8021 2.9013 -0.0777 C 0 0 0 0 0 0 -3.6544 1.5013 0.0441 C 0 0 0 0 0 0 -2.3772 0.9175 0.1476 C 0 0 0 0 0 0 -5.1743 3.4814 -0.1836 C 0 0 0 0 0 0 -6.1905 2.7843 -0.1767 O 0 0 0 0 0 0 -5.2827 5.0050 -0.3054 C 0 0 0 0 0 0 -6.9997 5.6098 -0.4140 S 0 0 0 0 0 0 -6.6513 7.3225 -0.5470 C 0 0 0 0 0 0 -7.6296 8.2242 -0.6420 N 0 0 0 0 0 0 -8.6234 8.0717 -0.6503 H 0 0 0 0 0 0 -6.9833 9.3939 -0.7245 C 0 0 0 0 0 0 -5.6552 9.2366 -0.6837 N 0 0 0 0 0 0 -5.4370 7.8754 -0.5670 N 0 0 0 0 0 0 -7.6519 10.6815 -0.8443 C 0 0 0 0 0 0 -7.1866 11.9637 -0.9392 C 0 0 0 0 0 0 -8.3322 12.8029 -1.0325 C 0 0 0 0 0 0 -9.4138 11.9693 -0.9875 C 0 0 0 0 0 0 -9.0170 10.6711 -0.8728 O 0 0 0 0 0 0 2.4911 0.0717 -0.4317 H 0 0 0 0 0 0 3.3327 1.0506 0.7720 H 0 0 0 0 0 0 2.2240 -0.2178 1.2989 H 0 0 0 0 0 0 0.0062 0.0580 0.0922 H 0 0 0 0 0 0 -0.4998 3.7745 -0.0272 H 0 0 0 0 0 0 -2.6931 4.7800 -0.1950 H 0 0 0 0 0 0 -4.5282 0.8640 0.0595 H 0 0 0 0 0 0 -2.3017 -0.1561 0.2408 H 0 0 0 0 0 0 -4.8030 5.4633 0.5594 H 0 0 0 0 0 0 -4.7404 5.3258 -1.1947 H 0 0 0 0 0 0 -6.1446 12.2501 -0.9401 H 0 0 0 0 0 0 -8.3607 13.8796 -1.1211 H 0 0 0 0 0 0 -10.4829 12.1258 -1.0232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00111808 > -11.6732 > 9.81534e-05 > 1 > ZINC00111808-93 $$$$ ZINC00112082 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.5085 -0.8460 -0.5290 C 0 0 0 0 0 0 2.2198 -0.0523 -0.4354 C 0 0 0 0 0 0 1.0454 -0.5496 -1.0363 C 0 0 0 0 0 0 -0.1561 0.1763 -0.9525 C 0 0 0 0 0 0 -0.1923 1.4047 -0.2643 C 0 0 0 0 0 0 0.9861 1.9038 0.3307 C 0 0 0 0 0 0 2.2017 1.1795 0.2559 C 0 0 0 0 0 0 3.3846 1.6067 0.8223 O 0 0 0 0 0 0 3.3719 2.8046 1.5847 C 0 0 0 0 0 0 -1.4906 2.1900 -0.1669 C 0 0 0 0 0 0 -1.8461 2.4601 1.2218 N 0 0 0 0 0 0 -1.6215 3.6721 1.8676 C 0 0 0 0 0 0 -1.0762 4.9077 1.4636 C 0 0 0 0 0 0 -0.9808 5.9574 2.3990 C 0 0 0 0 0 0 -1.4265 5.7664 3.7233 C 0 0 0 0 0 0 -1.9684 4.5253 4.1195 C 0 0 0 0 0 0 -2.0713 3.4636 3.1969 C 0 0 0 0 0 0 -2.5528 2.1869 3.3634 N 0 0 0 0 0 0 -2.4030 1.6237 2.1540 C 0 0 0 0 0 0 -2.8270 0.2144 1.9397 C 0 0 0 0 0 0 -3.1683 -0.7851 2.9072 C 0 0 0 0 0 0 -3.4862 -1.9085 2.3207 N 0 0 0 0 0 0 -3.3414 -1.6436 0.9516 O 0 0 0 0 0 0 -2.9300 -0.3174 0.7441 N 0 0 0 0 0 0 -3.1922 -0.6731 4.3036 N 0 0 0 0 0 0 4.2783 -0.2540 -1.0245 H 0 0 0 0 0 0 3.8641 -1.1016 0.4693 H 0 0 0 0 0 0 3.3734 -1.7702 -1.0907 H 0 0 0 0 0 0 1.0590 -1.4931 -1.5623 H 0 0 0 0 0 0 -1.0498 -0.2208 -1.4128 H 0 0 0 0 0 0 0.9354 2.8490 0.8472 H 0 0 0 0 0 0 3.1096 3.6658 0.9689 H 0 0 0 0 0 0 2.6801 2.7359 2.4254 H 0 0 0 0 0 0 4.3674 2.9821 1.9913 H 0 0 0 0 0 0 -1.3616 3.1339 -0.6961 H 0 0 0 0 0 0 -2.3125 1.6874 -0.6754 H 0 0 0 0 0 0 -0.7322 5.0536 0.4511 H 0 0 0 0 0 0 -0.5655 6.9123 2.1032 H 0 0 0 0 0 0 -1.3520 6.5746 4.4386 H 0 0 0 0 0 0 -2.3083 4.3751 5.1326 H 0 0 0 0 0 0 -3.0786 0.2464 4.7142 H 0 0 0 0 0 0 -3.6022 -1.3989 4.8696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00112082 > 38.2108 > 5.41617e-05 > 1 > ZINC00112082-94 $$$$ ZINC00112082 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.1465 -0.1666 0.4254 C 0 0 0 0 0 0 2.7525 0.4269 0.3523 C 0 0 0 0 0 0 1.6540 -0.3008 0.8528 C 0 0 0 0 0 0 0.3576 0.2395 0.7867 C 0 0 0 0 0 0 0.1522 1.5161 0.2258 C 0 0 0 0 0 0 1.2501 2.2349 -0.2925 C 0 0 0 0 0 0 2.5599 1.6977 -0.2333 C 0 0 0 0 0 0 3.6763 2.3513 -0.7090 O 0 0 0 0 0 0 3.4903 3.4899 -1.5366 C 0 0 0 0 0 0 -1.2418 2.1166 0.1798 C 0 0 0 0 0 0 -1.8521 2.1638 1.5235 N 0 0 0 0 0 0 -1.3861 3.1295 2.4232 C 0 0 0 0 0 0 -0.4093 4.1181 2.3196 C 0 0 0 0 0 0 -0.1915 4.9299 3.4537 C 0 0 0 0 0 0 -0.9380 4.7498 4.6378 C 0 0 0 0 0 0 -1.9286 3.7463 4.7364 C 0 0 0 0 0 0 -2.1268 2.9478 3.6106 C 0 0 0 0 0 0 -2.8229 1.3934 2.1155 C 0 0 0 0 0 0 -3.5776 0.2407 1.5918 C 0 0 0 0 0 0 -4.5942 -0.5044 2.2559 C 0 0 0 0 0 0 -5.0305 -1.4675 1.4946 N 0 0 0 0 0 0 -4.2824 -1.3432 0.3117 O 0 0 0 0 0 0 -3.3813 -0.2676 0.4023 N 0 0 0 0 0 0 -5.0968 -0.2907 3.5502 N 0 0 0 0 0 0 4.5568 -0.2843 -0.5781 H 0 0 0 0 0 0 4.8085 0.4923 0.9877 H 0 0 0 0 0 0 4.1463 -1.1435 0.9090 H 0 0 0 0 0 0 1.8028 -1.2808 1.2832 H 0 0 0 0 0 0 -0.4747 -0.3348 1.1645 H 0 0 0 0 0 0 1.0726 3.2024 -0.7348 H 0 0 0 0 0 0 2.8455 3.2656 -2.3877 H 0 0 0 0 0 0 3.0725 4.3258 -0.9749 H 0 0 0 0 0 0 4.4555 3.8084 -1.9304 H 0 0 0 0 0 0 -1.2204 3.1291 -0.2266 H 0 0 0 0 0 0 -1.8667 1.5393 -0.4989 H 0 0 0 0 0 0 0.1775 4.2517 1.4215 H 0 0 0 0 0 0 0.5689 5.7025 3.4131 H 0 0 0 0 0 0 -0.7392 5.3936 5.4878 H 0 0 0 0 0 0 -2.4900 3.6147 5.6516 H 0 0 0 0 0 0 -6.0980 -0.1438 3.4739 H 0 0 0 0 0 0 -5.0764 -1.1809 4.0374 H 0 0 0 0 0 0 -2.9938 1.8830 3.3760 N 0 3 0 0 0 0 -3.6745 1.4594 4.0020 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00112082 > 56.1165 > 9.07034e-05 > 1 > ZINC00112082-95 $$$$ ZINC00112763 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.4828 -0.8449 0.3325 C 0 0 0 0 0 0 7.2398 -0.1630 0.3087 O 0 0 0 0 0 0 6.0955 -0.8772 0.3741 C 0 0 0 0 0 0 6.0883 -2.1059 0.4703 O 0 0 0 0 0 0 4.8454 -0.0500 0.3183 C 0 0 0 0 0 0 4.7887 1.2893 0.5875 C 0 0 0 0 0 0 3.6060 1.9923 0.5816 O 0 0 0 0 0 0 2.4157 1.3397 0.3807 C 0 0 0 0 0 0 1.1700 2.1167 0.4671 C 0 0 0 0 0 0 1.1553 3.3201 0.7215 O 0 0 0 0 0 0 -0.0704 1.3694 0.2326 C 0 0 0 0 0 0 -0.0149 0.0486 -0.0289 C 0 0 0 0 0 0 1.1726 -0.6448 -0.0979 O 0 0 0 0 0 0 2.3568 0.0260 0.1000 C 0 0 0 0 0 0 3.5809 -0.8504 -0.0275 C 0 0 1 0 0 0 3.4847 -1.6139 0.7463 H 0 0 0 0 0 0 3.5940 -1.5573 -1.3844 C 0 0 0 0 0 0 4.2269 -0.9677 -2.5036 C 0 0 0 0 0 0 4.2221 -1.6217 -3.7509 C 0 0 0 0 0 0 3.5766 -2.8648 -3.8921 C 0 0 0 0 0 0 2.9301 -3.4489 -2.7861 C 0 0 0 0 0 0 2.9343 -2.7977 -1.5385 C 0 0 0 0 0 0 2.2788 -3.3589 -0.4939 F 0 0 0 0 0 0 -1.2215 -0.8247 -0.3064 C 0 0 0 0 0 0 -0.8677 -1.9099 -1.1376 O 0 0 0 0 0 0 5.8342 2.1265 0.9253 N 0 0 0 0 0 0 8.5972 -1.4117 1.2575 H 0 0 0 0 0 0 8.5634 -1.5341 -0.5092 H 0 0 0 0 0 0 9.3024 -0.1296 0.2671 H 0 0 0 0 0 0 -1.0077 1.9031 0.2716 H 0 0 0 0 0 0 4.7179 -0.0095 -2.4141 H 0 0 0 0 0 0 4.7109 -1.1676 -4.6011 H 0 0 0 0 0 0 3.5692 -3.3667 -4.8486 H 0 0 0 0 0 0 2.4219 -4.3958 -2.8916 H 0 0 0 0 0 0 -1.6123 -1.2046 0.6385 H 0 0 0 0 0 0 -2.0136 -0.2454 -0.7829 H 0 0 0 0 0 0 -0.0315 -2.2488 -0.8422 H 0 0 0 0 0 0 6.7936 1.8077 0.8685 H 0 0 0 0 0 0 5.6965 3.1223 1.0308 H 0 0 0 0 0 0 1 2 1 0 0 0 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 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 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 23 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00112763 > 15_R_14_17_5_16 > 17.6428 > 6.19252e-05 > 1 > 15_R_14_17_5_16 > 15_R_14_17_5_16 > ZINC00112763-96 $$$$ ZINC00112768 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0861 5.7850 0.0777 C 0 0 0 0 0 0 0.0216 4.8734 0.2834 O 0 0 0 0 0 0 0.1507 3.5973 -0.1256 C 0 0 0 0 0 0 1.1785 3.1683 -0.6593 O 0 0 0 0 0 0 -1.0774 2.7759 0.1291 C 0 0 0 0 0 0 -1.0414 1.4122 0.1207 C 0 0 0 0 0 0 -2.1476 0.6399 0.3862 O 0 0 0 0 0 0 -3.3431 1.2346 0.7032 C 0 0 0 0 0 0 -4.4905 0.3669 1.0073 C 0 0 0 0 0 0 -4.4126 -0.8607 0.9997 O 0 0 0 0 0 0 -5.7456 1.0544 1.3229 C 0 0 0 0 0 0 -5.7926 2.4024 1.3132 C 0 0 0 0 0 0 -4.6931 3.1816 1.0358 O 0 0 0 0 0 0 -3.4974 2.5715 0.7294 C 0 0 0 0 0 0 -2.3779 3.5417 0.4230 C 0 0 2 0 0 0 -2.2046 4.0885 1.3505 H 0 0 0 0 0 0 -2.8035 4.5360 -0.6573 C 0 0 0 0 0 0 -2.8135 4.1477 -2.0162 C 0 0 0 0 0 0 -3.2092 5.0597 -3.0137 C 0 0 0 0 0 0 -3.6023 6.3642 -2.6588 C 0 0 0 0 0 0 -3.6018 6.7537 -1.3055 C 0 0 0 0 0 0 -3.2065 5.8442 -0.3065 C 0 0 0 0 0 0 -3.2209 6.2348 0.9902 F 0 0 0 0 0 0 -7.0217 3.2250 1.6430 C 0 0 0 0 0 0 -7.7730 2.6218 2.6773 O 0 0 0 0 0 0 0.0606 0.6167 -0.1251 N 0 0 0 0 0 0 1.3109 5.8850 -0.9850 H 0 0 0 0 0 0 0.8128 6.7674 0.4623 H 0 0 0 0 0 0 1.9873 5.4537 0.5951 H 0 0 0 0 0 0 -6.6168 0.4611 1.5581 H 0 0 0 0 0 0 -2.5165 3.1476 -2.2988 H 0 0 0 0 0 0 -3.2118 4.7573 -4.0515 H 0 0 0 0 0 0 -3.9067 7.0649 -3.4227 H 0 0 0 0 0 0 -3.9065 7.7516 -1.0273 H 0 0 0 0 0 0 -6.7343 4.2366 1.9345 H 0 0 0 0 0 0 -7.6411 3.3083 0.7489 H 0 0 0 0 0 0 -7.3191 2.7498 3.4977 H 0 0 0 0 0 0 0.9260 1.0323 -0.4555 H 0 0 0 0 0 0 -0.0189 -0.3865 -0.2152 H 0 0 0 0 0 0 1 2 1 0 0 0 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 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 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 23 1 0 0 0 24 25 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 25 37 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC00112768 > 15_S_14_17_5_16 > 18.9502 > 8.0753e-05 > 1 > 15_S_14_17_5_16 > 15_S_14_17_5_16 > ZINC00112768-97 $$$$ ZINC00115651 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.5752 11.6020 -3.1931 C 0 0 0 0 0 0 -8.9326 10.1572 -3.5939 C 0 0 0 0 0 0 -8.7080 10.0227 -5.1157 C 0 0 0 0 0 0 -10.4274 9.9037 -3.3164 C 0 0 0 0 0 0 -8.0826 9.1707 -2.7730 C 0 0 0 0 0 0 -8.1786 9.1722 -1.3630 C 0 0 0 0 0 0 -7.4143 8.2836 -0.5821 C 0 0 0 0 0 0 -6.5266 7.3605 -1.1794 C 0 0 0 0 0 0 -6.4325 7.3619 -2.5893 C 0 0 0 0 0 0 -7.1944 8.2485 -3.3758 C 0 0 0 0 0 0 -5.7211 6.4244 -0.3605 C 0 0 0 0 0 0 -4.8947 5.5062 -0.9336 N 0 0 0 0 0 0 -4.3936 4.9204 0.1525 C 0 0 0 0 0 0 -4.8790 5.4118 1.3205 O 0 0 0 0 0 0 -5.7802 6.4266 0.9662 N 0 0 0 0 0 0 -3.4001 3.8147 0.1975 C 0 0 0 0 0 0 -1.7361 4.4648 -0.1056 S 0 0 0 0 0 0 -0.7049 3.0475 -0.0592 C 0 0 0 0 0 0 0.6347 3.1645 -0.2670 N 0 0 0 0 0 0 0.9588 1.8902 -0.1342 C 0 0 0 0 0 0 -0.0814 1.0914 0.1282 N 0 0 0 0 0 0 -0.0751 0.0920 0.2687 H 0 0 0 0 0 0 -1.2081 1.8415 0.1850 N 0 0 0 0 0 0 2.2378 1.3915 -0.2476 N 0 0 0 0 0 0 -7.5165 11.8045 -3.3599 H 0 0 0 0 0 0 -9.1435 12.3296 -3.7733 H 0 0 0 0 0 0 -8.7821 11.8007 -2.1416 H 0 0 0 0 0 0 -8.9703 9.0270 -5.4753 H 0 0 0 0 0 0 -9.3222 10.7324 -5.6709 H 0 0 0 0 0 0 -7.6706 10.2200 -5.3888 H 0 0 0 0 0 0 -10.6835 10.0577 -2.2683 H 0 0 0 0 0 0 -11.0608 10.5716 -3.9010 H 0 0 0 0 0 0 -10.7056 8.8806 -3.5722 H 0 0 0 0 0 0 -8.8433 9.8603 -0.8625 H 0 0 0 0 0 0 -7.5122 8.3130 0.4936 H 0 0 0 0 0 0 -5.7614 6.6703 -3.0782 H 0 0 0 0 0 0 -7.0730 8.1967 -4.4464 H 0 0 0 0 0 0 -3.6522 3.0736 -0.5606 H 0 0 0 0 0 0 -3.4365 3.3264 1.1714 H 0 0 0 0 0 0 2.4744 0.4173 -0.1445 H 0 0 0 0 0 0 2.9965 2.0283 -0.4466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00115651 > -30.4948 > 7.27987e-05 > 1 > ZINC00115651-98 $$$$ ZINC00116246 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 0.2664 -0.1625 -2.6627 C 0 0 0 0 0 0 1.1942 0.5019 -1.6175 C 0 0 0 0 0 0 2.4154 1.0313 -2.4018 C 0 0 0 0 0 0 1.6267 -0.6227 -0.6504 C 0 0 0 0 0 0 0.5025 1.6548 -0.8407 C 0 0 0 0 0 0 -0.8452 2.0029 -1.1209 C 0 0 0 0 0 0 -1.4953 3.0420 -0.4330 C 0 0 0 0 0 0 -0.8107 3.7616 0.5561 C 0 0 0 0 0 0 0.5230 3.4389 0.8540 C 0 0 0 0 0 0 1.1914 2.3923 0.1681 C 0 0 0 0 0 0 2.4994 2.0598 0.4442 O 0 0 0 0 0 0 3.2076 2.7589 1.4674 C 0 0 0 0 0 0 4.6187 2.1773 1.5845 C 0 0 0 0 0 0 5.3817 2.6043 2.4487 O 0 0 0 0 0 0 4.9139 1.2053 0.7048 N 0 0 0 0 0 0 6.0978 0.4425 0.5276 C 0 0 0 0 0 0 7.3385 0.7582 1.1309 C 0 0 0 0 0 0 8.4701 -0.0469 0.8936 C 0 0 0 0 0 0 8.3805 -1.1820 0.0561 C 0 0 0 0 0 0 7.1490 -1.4798 -0.5635 C 0 0 0 0 0 0 6.0169 -0.6760 -0.3280 C 0 0 0 0 0 0 9.5788 -2.0431 -0.2159 C 0 0 0 0 0 0 9.7275 -2.6386 -1.2760 O 0 0 0 0 0 0 10.4354 -2.1861 0.7869 N 0 0 0 0 0 0 -0.0655 0.5484 -3.4204 H 0 0 0 0 0 0 0.7766 -0.9677 -3.1928 H 0 0 0 0 0 0 -0.6162 -0.6046 -2.1987 H 0 0 0 0 0 0 3.1936 1.4419 -1.7629 H 0 0 0 0 0 0 2.8826 0.2417 -2.9913 H 0 0 0 0 0 0 2.1202 1.8214 -3.0933 H 0 0 0 0 0 0 0.7706 -1.0080 -0.0953 H 0 0 0 0 0 0 2.0692 -1.4616 -1.1884 H 0 0 0 0 0 0 2.3632 -0.3019 0.0825 H 0 0 0 0 0 0 -1.4226 1.4864 -1.8702 H 0 0 0 0 0 0 -2.5218 3.2859 -0.6666 H 0 0 0 0 0 0 -1.3071 4.5612 1.0866 H 0 0 0 0 0 0 1.0110 4.0194 1.6213 H 0 0 0 0 0 0 3.2868 3.8203 1.2285 H 0 0 0 0 0 0 2.7055 2.6511 2.4299 H 0 0 0 0 0 0 4.1320 0.9788 0.1062 H 0 0 0 0 0 0 7.4519 1.6205 1.7703 H 0 0 0 0 0 0 9.4091 0.2282 1.3501 H 0 0 0 0 0 0 7.0747 -2.3328 -1.2238 H 0 0 0 0 0 0 5.0852 -0.9302 -0.8126 H 0 0 0 0 0 0 10.2503 -1.7381 1.6680 H 0 0 0 0 0 0 11.2327 -2.7834 0.6440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00116246 > -15.3568 > 0.000115539 > 1 > ZINC00116246-99 $$$$ ZINC00122316 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.9218 0.8954 -2.3817 C 0 0 0 0 0 0 5.3187 1.4727 -1.1125 C 0 0 0 0 0 0 6.1506 2.1896 -0.2299 C 0 0 0 0 0 0 5.6259 2.7281 0.9564 C 0 0 0 0 0 0 4.2673 2.5503 1.2705 C 0 0 0 0 0 0 3.4129 1.8329 0.3965 C 0 0 0 0 0 0 3.9452 1.3005 -0.8048 C 0 0 0 0 0 0 3.0416 0.5312 -1.7594 C 0 0 0 0 0 0 2.0755 1.6180 0.6559 O 0 0 0 0 0 0 1.5232 2.1297 1.8695 C 0 0 0 0 0 0 0.0411 1.7578 1.9537 C 0 0 0 0 0 0 -0.6387 2.1841 2.8847 O 0 0 0 0 0 0 -0.4204 0.9764 0.9626 N 0 0 0 0 0 0 -1.7242 0.4624 0.7345 C 0 0 0 0 0 0 -2.0123 -0.0122 -0.5646 C 0 0 0 0 0 0 -3.2805 -0.5487 -0.8634 C 0 0 0 0 0 0 -4.2613 -0.6219 0.1420 C 0 0 0 0 0 0 -3.9867 -0.1633 1.4437 C 0 0 0 0 0 0 -2.7186 0.3751 1.7413 C 0 0 0 0 0 0 -5.8708 -1.2955 -0.2604 S 0 0 0 0 0 0 -5.7045 -2.5306 -1.0368 O 0 0 0 0 0 0 -6.7190 -1.2508 0.9374 O 0 0 0 0 0 0 -6.5014 -0.1326 -1.3256 N 0 0 0 0 0 0 5.6775 -0.1626 -2.4791 H 0 0 0 0 0 0 5.5433 1.4236 -3.2570 H 0 0 0 0 0 0 7.0085 0.9839 -2.3818 H 0 0 0 0 0 0 7.1979 2.3300 -0.4566 H 0 0 0 0 0 0 6.2683 3.2766 1.6298 H 0 0 0 0 0 0 3.9092 2.9774 2.1943 H 0 0 0 0 0 0 3.2442 0.8026 -2.7949 H 0 0 0 0 0 0 3.2050 -0.5403 -1.6445 H 0 0 0 0 0 0 1.9858 0.7331 -1.5853 H 0 0 0 0 0 0 1.6116 3.2165 1.9057 H 0 0 0 0 0 0 2.0345 1.7080 2.7361 H 0 0 0 0 0 0 0.2828 0.7826 0.2633 H 0 0 0 0 0 0 -1.2670 0.0365 -1.3452 H 0 0 0 0 0 0 -3.5127 -0.9088 -1.8554 H 0 0 0 0 0 0 -4.7453 -0.2297 2.2100 H 0 0 0 0 0 0 -2.5303 0.7069 2.7516 H 0 0 0 0 0 0 -6.7757 0.6849 -0.7857 H 0 0 0 0 0 0 -7.3093 -0.5394 -1.7914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00122316 > -17.876 > 0.000118872 > 1 > ZINC00122316-100 $$$$ ZINC00129955 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.3889 -0.7811 -1.9987 C 0 0 0 0 0 0 4.2618 -0.1359 -0.6113 C 0 0 0 0 0 0 4.8403 1.3074 -0.5879 C 0 0 0 0 0 0 3.6446 2.1146 -0.2191 C 0 0 0 0 0 0 3.5611 3.5046 -0.0347 C 0 0 0 0 0 0 2.3079 4.0486 0.3178 C 0 0 0 0 0 0 1.1806 3.2068 0.4737 C 0 0 0 0 0 0 1.2850 1.8056 0.2757 C 0 0 0 0 0 0 2.5492 1.2807 -0.0695 C 0 0 0 0 0 0 2.8589 -0.0289 -0.3157 O 0 0 0 0 0 0 0.0909 0.9150 0.4590 C 0 0 0 0 0 0 0.1582 -0.1135 1.1292 O 0 0 0 0 0 0 -1.0145 1.3560 -0.1668 N 0 0 0 0 0 0 -2.3154 0.7863 -0.2078 C 0 0 0 0 0 0 -3.3830 1.6370 -0.5727 C 0 0 0 0 0 0 -4.6989 1.1388 -0.6483 C 0 0 0 0 0 0 -4.9487 -0.2172 -0.3704 C 0 0 0 0 0 0 -3.8947 -1.0808 -0.0193 C 0 0 0 0 0 0 -2.5792 -0.5813 0.0585 C 0 0 0 0 0 0 -6.6288 -0.8296 -0.4619 S 0 0 0 0 0 0 -7.3036 -0.2390 -1.6246 O 0 0 0 0 0 0 -6.6198 -2.2805 -0.2355 O 0 0 0 0 0 0 -7.3453 -0.1443 0.9168 N 0 0 0 0 0 0 4.8898 -1.0194 0.4763 C 0 0 0 0 0 0 5.4329 -0.8947 -2.2908 H 0 0 0 0 0 0 3.9277 -1.7690 -2.0141 H 0 0 0 0 0 0 3.8914 -0.1770 -2.7579 H 0 0 0 0 0 0 5.2203 1.6250 -1.5594 H 0 0 0 0 0 0 5.6285 1.4352 0.1547 H 0 0 0 0 0 0 4.4292 4.1365 -0.1536 H 0 0 0 0 0 0 2.2122 5.1131 0.4778 H 0 0 0 0 0 0 0.2373 3.6442 0.7670 H 0 0 0 0 0 0 -0.8920 2.2329 -0.6455 H 0 0 0 0 0 0 -3.2062 2.6803 -0.7911 H 0 0 0 0 0 0 -5.5228 1.7831 -0.9199 H 0 0 0 0 0 0 -4.0959 -2.1226 0.1838 H 0 0 0 0 0 0 -1.7874 -1.2700 0.3153 H 0 0 0 0 0 0 -7.0124 -0.6456 1.7372 H 0 0 0 0 0 0 -8.3542 -0.2394 0.8263 H 0 0 0 0 0 0 4.7465 -0.5821 1.4649 H 0 0 0 0 0 0 4.4316 -2.0087 0.4895 H 0 0 0 0 0 0 5.9605 -1.1479 0.3176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 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 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00129955 > -0.418758 > 7.40256e-05 > 1 > ZINC00129955-101 $$$$ ZINC00131422 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7200 1.5868 -4.6414 C 0 0 0 0 0 0 4.3783 2.4859 -3.7856 C 0 0 0 0 0 0 3.9410 2.6451 -2.4570 C 0 0 0 0 0 0 2.8375 1.9101 -1.9560 C 0 0 0 0 0 0 2.1789 1.0048 -2.8348 C 0 0 0 0 0 0 2.6217 0.8501 -4.1651 C 0 0 0 0 0 0 0.9783 0.1918 -2.3747 C 0 0 0 0 0 0 0.8650 0.1420 -0.8495 C 0 0 0 0 0 0 1.1019 1.5343 -0.2634 C 0 0 0 0 0 0 2.4098 2.0529 -0.6690 N 0 0 0 0 0 0 3.0821 2.8801 0.3407 C 0 0 0 0 0 0 2.7238 4.3721 0.3034 C 0 0 0 0 0 0 1.5457 4.7147 0.2195 O 0 0 0 0 0 0 3.7548 5.2262 0.4175 N 0 0 0 0 0 0 3.7410 6.6459 0.3815 C 0 0 0 0 0 0 4.8229 7.3237 0.9864 C 0 0 0 0 0 0 4.8812 8.7316 0.9689 C 0 0 0 0 0 0 3.8625 9.4645 0.3334 C 0 0 0 0 0 0 2.7859 8.8035 -0.2865 C 0 0 0 0 0 0 2.7272 7.3956 -0.2665 C 0 0 0 0 0 0 3.9492 11.2528 0.3310 S 0 0 0 0 0 0 5.3279 11.6758 0.0549 O 0 0 0 0 0 0 2.8159 11.7843 -0.4367 O 0 0 0 0 0 0 3.6380 11.6384 1.9554 N 0 0 0 0 0 0 4.0530 1.4656 -5.6623 H 0 0 0 0 0 0 5.2184 3.0592 -4.1488 H 0 0 0 0 0 0 4.4688 3.3546 -1.8419 H 0 0 0 0 0 0 2.1145 0.1642 -4.8277 H 0 0 0 0 0 0 0.0850 0.6567 -2.7928 H 0 0 0 0 0 0 1.0325 -0.8189 -2.7799 H 0 0 0 0 0 0 -0.1076 -0.2492 -0.5501 H 0 0 0 0 0 0 1.6154 -0.5418 -0.4503 H 0 0 0 0 0 0 0.3313 2.2254 -0.6104 H 0 0 0 0 0 0 1.0006 1.4856 0.8214 H 0 0 0 0 0 0 2.8421 2.5203 1.3416 H 0 0 0 0 0 0 4.1607 2.7418 0.2630 H 0 0 0 0 0 0 4.6490 4.7960 0.5863 H 0 0 0 0 0 0 5.6128 6.7735 1.4769 H 0 0 0 0 0 0 5.7000 9.2604 1.4354 H 0 0 0 0 0 0 2.0126 9.3752 -0.7787 H 0 0 0 0 0 0 1.8992 6.9087 -0.7615 H 0 0 0 0 0 0 2.6466 11.4988 2.1364 H 0 0 0 0 0 0 3.8931 12.6124 2.1014 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00131422 > -17.0743 > 8.96099e-05 > 1 > ZINC00131422-102 $$$$ ZINC00131561 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.4789 14.7508 0.0553 C 0 0 0 0 0 0 -1.4329 13.5770 0.0683 C 0 0 0 0 0 0 -2.8364 13.8055 0.1004 C 0 0 0 0 0 0 -3.7102 12.7423 0.1124 C 0 0 0 0 0 0 -3.1830 11.4916 0.0926 N 0 0 0 0 0 0 -1.7956 11.2995 0.0611 C 0 0 0 0 0 0 -0.9459 12.3374 0.0494 N 0 0 0 0 0 0 -1.5420 9.9946 0.0468 N 0 0 0 0 0 0 -2.8007 9.4536 0.0707 C 0 0 0 0 0 0 -3.8275 10.2979 0.0987 N 0 0 0 0 0 0 -2.9887 7.9556 0.0649 C 0 0 0 0 0 0 -4.0999 7.4232 0.0856 O 0 0 0 0 0 0 -1.8283 7.2874 0.0351 N 0 0 0 0 0 0 -1.6906 5.9377 0.0231 N 0 0 0 0 0 0 -0.4924 5.4738 -0.0061 C 0 0 0 0 0 0 -0.2118 4.0300 -0.0218 C 0 0 0 0 0 0 -1.2508 3.0700 -0.0055 C 0 0 0 0 0 0 -0.9495 1.6938 -0.0213 C 0 0 0 0 0 0 0.3909 1.2644 -0.0534 C 0 0 0 0 0 0 1.4305 2.2147 -0.0697 C 0 0 0 0 0 0 1.1293 3.5899 -0.0540 C 0 0 0 0 0 0 2.7333 1.8136 -0.1008 O 0 0 0 0 0 0 -5.2182 12.9024 0.1464 C 0 0 0 0 0 0 -0.6539 15.3728 -0.8224 H 0 0 0 0 0 0 -0.6152 15.3611 0.9480 H 0 0 0 0 0 0 0.5576 14.4120 0.0304 H 0 0 0 0 0 0 -3.2215 14.8211 0.1156 H 0 0 0 0 0 0 -0.9968 7.8655 0.0208 H 0 0 0 0 0 0 0.3596 6.1561 -0.0202 H 0 0 0 0 0 0 -2.2855 3.3843 0.0191 H 0 0 0 0 0 0 -1.7501 0.9686 -0.0086 H 0 0 0 0 0 0 0.6071 0.2062 -0.0651 H 0 0 0 0 0 0 1.9389 4.3053 -0.0669 H 0 0 0 0 0 0 2.8446 0.8755 -0.1095 H 0 0 0 0 0 0 -5.6266 12.4189 1.0345 H 0 0 0 0 0 0 -5.5110 13.9518 0.1598 H 0 0 0 0 0 0 -5.6651 12.4306 -0.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 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 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00131561 > 8.57894 > 9.43327e-05 > 1 > ZINC00131561-103 $$$$ ZINC00131980 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.6497 1.5798 0.0223 C 0 0 0 0 0 0 1.2495 2.1522 0.0183 C 0 0 0 0 0 0 0.1274 1.2782 0.0104 C 0 0 0 0 0 0 -1.1494 1.7919 0.0067 C 0 0 0 0 0 0 -1.2866 3.1423 0.0108 N 0 0 0 0 0 0 -0.1611 3.9765 0.0185 C 0 0 0 0 0 0 1.0824 3.4737 0.0221 N 0 0 0 0 0 0 -0.5642 5.2435 0.0211 N 0 0 0 0 0 0 -1.9284 5.1142 0.0148 C 0 0 0 0 0 0 -2.4247 3.8808 0.0084 N 0 0 0 0 0 0 -2.8116 6.3386 0.0152 C 0 0 0 0 0 0 -4.0422 6.2734 0.0097 O 0 0 0 0 0 0 -2.1131 7.4814 0.0221 N 0 0 0 0 0 0 -2.6389 8.7321 0.0241 N 0 0 0 0 0 0 -1.8098 9.7140 0.0311 C 0 0 0 0 0 0 -2.2564 11.1161 0.0340 C 0 0 0 0 0 0 -3.6292 11.4583 0.0292 C 0 0 0 0 0 0 -4.0299 12.8090 0.0322 C 0 0 0 0 0 0 -3.0597 13.8297 0.0398 C 0 0 0 0 0 0 -1.6925 13.4985 0.0446 C 0 0 0 0 0 0 -1.2923 12.1478 0.0416 C 0 0 0 0 0 0 -3.4329 15.1400 0.0427 O 0 0 0 0 0 0 -2.3961 0.9277 -0.0016 C 0 0 0 0 0 0 2.8123 0.9674 -0.8645 H 0 0 0 0 0 0 3.3970 2.3743 0.0283 H 0 0 0 0 0 0 2.8047 0.9613 0.9062 H 0 0 0 0 0 0 0.2765 0.2023 0.0074 H 0 0 0 0 0 0 -1.1062 7.3720 0.0261 H 0 0 0 0 0 0 -0.7349 9.5239 0.0350 H 0 0 0 0 0 0 -4.3848 10.6850 0.0233 H 0 0 0 0 0 0 -5.0836 13.0457 0.0284 H 0 0 0 0 0 0 -0.9494 14.2828 0.0504 H 0 0 0 0 0 0 -0.2380 11.9125 0.0454 H 0 0 0 0 0 0 -4.3686 15.2700 0.0392 H 0 0 0 0 0 0 -3.0043 1.1387 0.8787 H 0 0 0 0 0 0 -2.9967 1.1447 -0.8856 H 0 0 0 0 0 0 -2.1497 -0.1335 -0.0042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 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 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00131980 > 6.69264 > 6.39414e-05 > 1 > ZINC00131980-104 $$$$ ZINC00136283 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -9.0428 4.1013 -4.8947 C 0 0 0 0 0 0 -8.1892 4.6128 -3.8866 O 0 0 0 0 0 0 -7.0958 3.9130 -3.5335 C 0 0 0 0 0 0 -6.7903 2.8314 -4.0391 O 0 0 0 0 0 0 -6.2947 4.5782 -2.4672 C 0 0 0 0 0 0 -6.6912 5.8079 -1.8885 C 0 0 0 0 0 0 -5.9129 6.4017 -0.8764 C 0 0 0 0 0 0 -4.7296 5.7795 -0.4381 C 0 0 0 0 0 0 -4.3071 4.5654 -1.0238 C 0 0 0 0 0 0 -5.1036 3.9634 -2.0190 C 0 0 0 0 0 0 -3.1482 3.8694 -0.5903 N 0 0 0 0 0 0 -1.8920 4.3302 -0.3485 C 0 0 0 0 0 0 -1.3071 5.8787 -0.4980 S 0 0 0 0 0 0 -1.0592 3.3328 0.0331 N 0 0 0 0 0 0 -1.3991 2.0221 0.2059 N 0 0 0 0 0 0 -0.5265 1.1923 0.6699 C 0 0 0 0 0 0 0.8186 1.5279 1.1783 C 0 0 0 0 0 0 1.9127 0.7226 0.7965 C 0 0 0 0 0 0 3.2082 1.0086 1.2698 C 0 0 0 0 0 0 3.4192 2.0962 2.1367 C 0 0 0 0 0 0 2.3318 2.8961 2.5379 C 0 0 0 0 0 0 1.0363 2.6088 2.0653 C 0 0 0 0 0 0 4.6779 2.3616 2.5847 O 0 0 0 0 0 0 -8.5049 3.9843 -5.8364 H 0 0 0 0 0 0 -9.4504 3.1322 -4.6039 H 0 0 0 0 0 0 -9.8748 4.7856 -5.0600 H 0 0 0 0 0 0 -7.5953 6.3059 -2.2086 H 0 0 0 0 0 0 -6.2235 7.3362 -0.4323 H 0 0 0 0 0 0 -4.1515 6.2412 0.3491 H 0 0 0 0 0 0 -4.7927 3.0241 -2.4547 H 0 0 0 0 0 0 -3.2229 2.8633 -0.5489 H 0 0 0 0 0 0 -0.0930 3.5723 0.2134 H 0 0 0 0 0 0 -0.7993 0.1363 0.6828 H 0 0 0 0 0 0 1.7686 -0.1155 0.1296 H 0 0 0 0 0 0 4.0429 0.3928 0.9668 H 0 0 0 0 0 0 2.4769 3.7282 3.2114 H 0 0 0 0 0 0 0.2086 3.2185 2.4002 H 0 0 0 0 0 0 4.7384 3.1211 3.1437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 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 23 38 1 0 0 0 M END > ZINC00136283 > 5.49389 > 0.000126638 > 1 > ZINC00136283-105 $$$$ ZINC00136336 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.3501 2.3545 5.9553 C 0 0 0 0 0 0 0.3670 3.2131 5.1715 C 0 0 0 0 0 0 0.6229 4.3996 4.9860 O 0 0 0 0 0 0 -0.7291 2.5812 4.7177 N 0 0 0 0 0 0 -1.8202 3.0993 3.9675 C 0 0 0 0 0 0 -2.1448 4.4754 3.9009 C 0 0 0 0 0 0 -3.2542 4.9115 3.1505 C 0 0 0 0 0 0 -4.0575 3.9817 2.4503 C 0 0 0 0 0 0 -3.7489 2.6080 2.5419 C 0 0 0 0 0 0 -2.6403 2.1709 3.2924 C 0 0 0 0 0 0 -5.2500 4.4264 1.6513 C 0 0 0 0 0 0 -6.2346 3.6993 1.5257 O 0 0 0 0 0 0 -5.1133 5.6144 1.0445 N 0 0 0 0 0 0 -6.0622 6.2003 0.2689 N 0 0 0 0 0 0 -5.8211 7.3313 -0.3013 C 0 0 0 0 0 0 -4.5347 8.0537 -0.2946 C 0 0 0 0 0 0 -3.3182 7.4028 -0.6030 C 0 0 0 0 0 0 -2.1087 8.1212 -0.5930 C 0 0 0 0 0 0 -2.1140 9.4927 -0.2854 C 0 0 0 0 0 0 -3.3149 10.1659 0.0100 C 0 0 0 0 0 0 -4.5290 9.4353 -0.0024 C 0 0 0 0 0 0 -3.2125 11.5122 0.2942 O 0 0 0 0 0 0 -4.4026 12.2221 0.6060 C 0 0 0 0 0 0 -0.9515 10.1975 -0.2728 O 0 0 0 0 0 0 1.7478 1.5572 5.3276 H 0 0 0 0 0 0 2.1870 2.9603 6.3045 H 0 0 0 0 0 0 0.8654 1.9129 6.8259 H 0 0 0 0 0 0 -0.7593 1.5909 4.8970 H 0 0 0 0 0 0 -1.5637 5.2163 4.4300 H 0 0 0 0 0 0 -3.4849 5.9666 3.1349 H 0 0 0 0 0 0 -4.3691 1.8847 2.0301 H 0 0 0 0 0 0 -2.4274 1.1129 3.3386 H 0 0 0 0 0 0 -4.2525 6.1262 1.1606 H 0 0 0 0 0 0 -6.6465 7.8100 -0.8298 H 0 0 0 0 0 0 -3.3066 6.3536 -0.8638 H 0 0 0 0 0 0 -1.1775 7.6253 -0.8273 H 0 0 0 0 0 0 -5.4689 9.9174 0.2198 H 0 0 0 0 0 0 -4.1574 13.2646 0.8089 H 0 0 0 0 0 0 -5.1067 12.2060 -0.2270 H 0 0 0 0 0 0 -4.8863 11.8186 1.4967 H 0 0 0 0 0 0 -1.1406 11.0985 -0.0466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00136336 > 9.20859 > 0.000163633 > 1 > ZINC00136336-106 $$$$ ZINC00136339 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.4827 0.9989 0.6389 C 0 0 0 0 0 0 1.2628 1.8684 0.3672 C 0 0 0 0 0 0 1.4151 3.0704 0.1665 O 0 0 0 0 0 0 0.0769 1.2361 0.3859 N 0 0 0 0 0 0 -1.2236 1.7667 0.1670 C 0 0 0 0 0 0 -1.4696 2.9643 -0.5460 C 0 0 0 0 0 0 -2.7879 3.4211 -0.7398 C 0 0 0 0 0 0 -3.8832 2.6918 -0.2223 C 0 0 0 0 0 0 -3.6371 1.4815 0.4598 C 0 0 0 0 0 0 -2.3194 1.0234 0.6537 C 0 0 0 0 0 0 -5.2963 3.1599 -0.4255 C 0 0 0 0 0 0 -6.2172 2.3535 -0.5506 O 0 0 0 0 0 0 -5.4643 4.4904 -0.3832 N 0 0 0 0 0 0 -6.6564 5.1153 -0.5404 N 0 0 0 0 0 0 -6.6674 6.3975 -0.4561 C 0 0 0 0 0 0 -7.9030 7.1825 -0.6102 C 0 0 0 0 0 0 -9.1479 6.5598 -0.8600 C 0 0 0 0 0 0 -10.3134 7.3351 -1.0031 C 0 0 0 0 0 0 -10.2386 8.7344 -0.8972 C 0 0 0 0 0 0 -9.0114 9.3782 -0.6488 C 0 0 0 0 0 0 -7.8419 8.5906 -0.5058 C 0 0 0 0 0 0 -9.0457 10.7553 -0.5624 O 0 0 0 0 0 0 -7.8272 11.4403 -0.3114 C 0 0 0 0 0 0 -11.3572 9.4959 -1.0334 O 0 0 0 0 0 0 2.5497 0.1920 -0.0908 H 0 0 0 0 0 0 3.3943 1.5935 0.5708 H 0 0 0 0 0 0 2.4323 0.5695 1.6393 H 0 0 0 0 0 0 0.1109 0.2618 0.6377 H 0 0 0 0 0 0 -0.6600 3.5425 -0.9664 H 0 0 0 0 0 0 -2.9442 4.3281 -1.3049 H 0 0 0 0 0 0 -4.4682 0.9021 0.8383 H 0 0 0 0 0 0 -2.1631 0.0962 1.1854 H 0 0 0 0 0 0 -4.6626 5.0763 -0.2145 H 0 0 0 0 0 0 -5.7410 6.9417 -0.2642 H 0 0 0 0 0 0 -9.2188 5.4840 -0.9435 H 0 0 0 0 0 0 -11.2633 6.8572 -1.1939 H 0 0 0 0 0 0 -6.8863 9.0532 -0.3149 H 0 0 0 0 0 0 -7.3948 11.1473 0.6463 H 0 0 0 0 0 0 -7.1004 11.2654 -1.1059 H 0 0 0 0 0 0 -8.0187 12.5126 -0.2713 H 0 0 0 0 0 0 -11.1179 10.4073 -0.9323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00136339 > 4.7288 > 0.000128823 > 1 > ZINC00136339-107 $$$$ ZINC00138774 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.6591 0.2162 1.6350 C 0 0 0 0 0 0 2.7692 -0.1177 0.4206 C 0 0 0 0 0 0 2.2124 -1.5527 0.5853 C 0 0 0 0 0 0 3.6249 -0.0569 -0.8607 C 0 0 0 0 0 0 1.6534 0.9519 0.3174 C 0 0 0 0 0 0 1.9704 2.1338 0.1958 O 0 0 0 0 0 0 0.3803 0.5245 0.3843 N 0 0 0 0 0 0 -0.8270 1.2700 0.3153 C 0 0 0 0 0 0 -0.9254 2.5422 -0.2966 C 0 0 0 0 0 0 -2.1610 3.2165 -0.3452 C 0 0 0 0 0 0 -3.3191 2.6334 0.2190 C 0 0 0 0 0 0 -3.2248 1.3506 0.7995 C 0 0 0 0 0 0 -1.9899 0.6752 0.8478 C 0 0 0 0 0 0 -4.6462 3.3352 0.1700 C 0 0 0 0 0 0 -5.6907 2.6923 0.0894 O 0 0 0 0 0 0 -4.5774 4.6689 0.3175 N 0 0 0 0 0 0 -5.6266 5.6277 0.3056 C 0 0 0 0 0 0 -5.3668 6.8790 0.9023 C 0 0 0 0 0 0 -6.3542 7.8810 0.9140 C 0 0 0 0 0 0 -7.6074 7.6422 0.3194 C 0 0 0 0 0 0 -7.8853 6.4012 -0.2987 C 0 0 0 0 0 0 -6.8852 5.4008 -0.3032 C 0 0 0 0 0 0 -9.1965 6.1573 -0.9339 N 0 3 0 0 0 0 -10.0468 7.0389 -0.8590 O 0 0 0 0 0 0 -9.3749 5.0905 -1.5122 O 0 5 0 0 0 0 3.0879 0.2025 2.5642 H 0 0 0 0 0 0 4.4766 -0.4973 1.7400 H 0 0 0 0 0 0 4.1053 1.2083 1.5446 H 0 0 0 0 0 0 1.5913 -1.8482 -0.2618 H 0 0 0 0 0 0 3.0242 -2.2783 0.6488 H 0 0 0 0 0 0 1.6228 -1.6590 1.4971 H 0 0 0 0 0 0 4.0676 0.9309 -1.0008 H 0 0 0 0 0 0 4.4433 -0.7764 -0.8298 H 0 0 0 0 0 0 3.0294 -0.2729 -1.7487 H 0 0 0 0 0 0 0.2832 -0.4619 0.5593 H 0 0 0 0 0 0 -0.0652 3.0138 -0.7486 H 0 0 0 0 0 0 -2.2070 4.1778 -0.8358 H 0 0 0 0 0 0 -4.1081 0.8826 1.2123 H 0 0 0 0 0 0 -1.9476 -0.3031 1.3039 H 0 0 0 0 0 0 -3.6524 5.0151 0.5142 H 0 0 0 0 0 0 -4.4111 7.0803 1.3654 H 0 0 0 0 0 0 -6.1513 8.8348 1.3799 H 0 0 0 0 0 0 -8.3587 8.4193 0.3337 H 0 0 0 0 0 0 -7.1023 4.4600 -0.7878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00138774 > 13.5395 > 9.42254e-05 > 1 > ZINC00138774-108 $$$$ ZINC00138921 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.8979 8.0384 4.6766 C 0 0 0 0 0 0 6.5399 6.5985 4.8549 C 0 0 0 0 0 0 7.4428 5.6803 5.1939 N 0 0 0 0 0 0 6.6992 4.5184 5.2152 C 0 0 0 0 0 0 7.0852 3.1880 5.4780 C 0 0 0 0 0 0 6.1374 2.1437 5.4225 C 0 0 0 0 0 0 4.7897 2.4190 5.1103 C 0 0 0 0 0 0 4.3795 3.7417 4.8473 C 0 0 0 0 0 0 5.3341 4.7757 4.8983 C 0 0 0 0 0 0 5.2760 6.1458 4.6705 N 0 0 0 0 0 0 4.1065 6.9149 4.2644 C 0 0 0 0 0 0 4.0484 7.0617 2.7432 C 0 0 0 0 0 0 3.8966 8.1735 2.2433 O 0 0 0 0 0 0 4.1705 5.9301 2.0347 N 0 0 0 0 0 0 4.2878 5.8654 0.6851 N 0 0 0 0 0 0 4.3823 4.7079 0.1226 C 0 0 0 0 0 0 4.1628 3.4086 0.7943 C 0 0 0 0 0 0 2.9443 3.1722 1.4721 C 0 0 0 0 0 0 2.7002 1.9398 2.1072 C 0 0 0 0 0 0 3.6797 0.9300 2.0720 C 0 0 0 0 0 0 4.8948 1.1527 1.3962 C 0 0 0 0 0 0 5.1391 2.3823 0.7481 C 0 0 0 0 0 0 6.3253 2.5659 0.0914 O 0 0 0 0 0 0 3.4605 -0.2670 2.6878 O 0 0 0 0 0 0 6.3747 8.6516 5.4098 H 0 0 0 0 0 0 7.9704 8.1814 4.8107 H 0 0 0 0 0 0 6.6308 8.3754 3.6747 H 0 0 0 0 0 0 8.1178 2.9844 5.7160 H 0 0 0 0 0 0 6.4462 1.1262 5.6212 H 0 0 0 0 0 0 4.0753 1.6070 5.0710 H 0 0 0 0 0 0 3.3475 3.9536 4.6165 H 0 0 0 0 0 0 4.1333 7.8987 4.7338 H 0 0 0 0 0 0 3.2024 6.4201 4.6185 H 0 0 0 0 0 0 4.3141 5.0592 2.5247 H 0 0 0 0 0 0 4.6457 4.6743 -0.9351 H 0 0 0 0 0 0 2.1848 3.9411 1.4941 H 0 0 0 0 0 0 1.7606 1.7824 2.6163 H 0 0 0 0 0 0 5.6343 0.3658 1.3776 H 0 0 0 0 0 0 6.9361 1.8512 0.1900 H 0 0 0 0 0 0 2.5877 -0.3764 3.0334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 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 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00138921 > 11.6852 > 9.61783e-05 > 1 > ZINC00138921-109 $$$$ ZINC00140767 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.0225 0.4733 6.2972 C 0 0 0 0 0 0 -7.1012 0.8510 4.8327 C 0 0 0 0 0 0 -8.3301 0.8041 4.1493 C 0 0 0 0 0 0 -8.3933 1.1508 2.7872 C 0 0 0 0 0 0 -7.2293 1.5613 2.0905 C 0 0 0 0 0 0 -5.9969 1.6224 2.7859 C 0 0 0 0 0 0 -5.9394 1.2487 4.1456 C 0 0 0 0 0 0 -4.7229 2.0770 2.0793 C 0 0 0 0 0 0 -4.7613 3.4957 1.7271 N 0 0 0 0 0 0 -4.9400 3.9902 0.4369 C 0 0 0 0 0 0 -5.0754 3.3929 -0.8329 C 0 0 0 0 0 0 -5.2582 4.2098 -1.9665 C 0 0 0 0 0 0 -5.3051 5.6120 -1.8261 C 0 0 0 0 0 0 -5.1716 6.2032 -0.5521 C 0 0 0 0 0 0 -4.9873 5.4002 0.5931 C 0 0 0 0 0 0 -4.8338 5.7620 1.9107 N 0 0 0 0 0 0 -4.6699 4.5904 2.5435 C 0 0 0 0 0 0 -4.4157 4.5788 4.0035 C 0 0 0 0 0 0 -4.7873 5.5433 4.9923 C 0 0 0 0 0 0 -4.3930 5.1629 6.1786 N 0 0 0 0 0 0 -3.7614 3.9295 5.9609 O 0 0 0 0 0 0 -3.7899 3.5907 4.5984 N 0 0 0 0 0 0 -5.4738 6.7515 4.8123 N 0 0 0 0 0 0 -7.2281 1.8927 0.7532 O 0 0 0 0 0 0 -8.4754 2.0828 0.1027 C 0 0 0 0 0 0 -6.6993 -0.5625 6.4022 H 0 0 0 0 0 0 -7.9915 0.5829 6.7847 H 0 0 0 0 0 0 -6.3095 1.1113 6.8209 H 0 0 0 0 0 0 -9.2287 0.4949 4.6632 H 0 0 0 0 0 0 -9.3515 1.0867 2.2960 H 0 0 0 0 0 0 -4.9973 1.2695 4.6732 H 0 0 0 0 0 0 -3.8370 1.8694 2.6781 H 0 0 0 0 0 0 -4.6040 1.4837 1.1731 H 0 0 0 0 0 0 -5.0590 2.3185 -0.9332 H 0 0 0 0 0 0 -5.3677 3.7610 -2.9451 H 0 0 0 0 0 0 -5.4464 6.2362 -2.6981 H 0 0 0 0 0 0 -5.2078 7.2756 -0.4400 H 0 0 0 0 0 0 -5.5542 7.0978 3.8633 H 0 0 0 0 0 0 -5.4616 7.4354 5.5520 H 0 0 0 0 0 0 -9.0920 2.8153 0.6255 H 0 0 0 0 0 0 -8.2987 2.4606 -0.9043 H 0 0 0 0 0 0 -9.0236 1.1444 0.0119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00140767 > 41.6374 > 0.000110754 > 1 > ZINC00140767-110 $$$$ ZINC00140767 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.9954 0.4904 6.2585 C 0 0 0 0 0 0 -7.1071 0.9012 4.8044 C 0 0 0 0 0 0 -8.3552 0.8872 4.1567 C 0 0 0 0 0 0 -8.4508 1.2506 2.8011 C 0 0 0 0 0 0 -7.2995 1.6428 2.0718 C 0 0 0 0 0 0 -6.0470 1.6743 2.7349 C 0 0 0 0 0 0 -5.9587 1.2862 4.0890 C 0 0 0 0 0 0 -4.7784 2.1007 2.0059 C 0 0 0 0 0 0 -4.7650 3.5565 1.7474 N 0 0 0 0 0 0 -4.9749 4.0278 0.4439 C 0 0 0 0 0 0 -5.1601 3.3886 -0.7826 C 0 0 0 0 0 0 -5.3532 4.2054 -1.9171 C 0 0 0 0 0 0 -5.3569 5.6124 -1.8148 C 0 0 0 0 0 0 -5.1716 6.2574 -0.5715 C 0 0 0 0 0 0 -4.9828 5.4369 0.5400 C 0 0 0 0 0 0 -4.6202 4.6084 2.6148 C 0 0 0 0 0 0 -4.3325 4.6041 4.0582 C 0 0 0 0 0 0 -4.5385 5.6552 4.9970 C 0 0 0 0 0 0 -4.0741 5.3205 6.1682 N 0 0 0 0 0 0 -3.5887 4.0138 5.9921 O 0 0 0 0 0 0 -3.7561 3.5956 4.6606 N 0 0 0 0 0 0 -5.1056 6.9171 4.7559 N 0 0 0 0 0 0 -7.3356 1.9991 0.7396 O 0 0 0 0 0 0 -8.5530 1.8187 0.0285 C 0 0 0 0 0 0 -6.7694 -0.5737 6.3325 H 0 0 0 0 0 0 -7.9270 0.6800 6.7928 H 0 0 0 0 0 0 -6.2019 1.0449 6.7607 H 0 0 0 0 0 0 -9.2438 0.5854 4.6930 H 0 0 0 0 0 0 -9.4282 1.2139 2.3454 H 0 0 0 0 0 0 -5.0012 1.2739 4.5891 H 0 0 0 0 0 0 -3.8941 1.8513 2.5936 H 0 0 0 0 0 0 -4.6830 1.5365 1.0801 H 0 0 0 0 0 0 -5.1823 2.3115 -0.8739 H 0 0 0 0 0 0 -5.5059 3.7385 -2.8839 H 0 0 0 0 0 0 -5.5085 6.2050 -2.7104 H 0 0 0 0 0 0 -5.1781 7.3370 -0.5056 H 0 0 0 0 0 0 -4.9050 7.5227 5.5451 H 0 0 0 0 0 0 -6.1147 6.8613 4.6953 H 0 0 0 0 0 0 -9.3390 2.4708 0.4115 H 0 0 0 0 0 0 -8.3983 2.0727 -1.0199 H 0 0 0 0 0 0 -8.8908 0.7819 0.0687 H 0 0 0 0 0 0 -4.7772 5.7468 1.8824 N 0 3 0 0 0 0 -4.7327 6.6598 2.3236 H 0 0 0 0 0 0 1 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 23 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 8 32 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 42 2 0 0 0 17 21 2 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 20 21 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00140767 > 58.0948 > 8.94719e-05 > 1 > ZINC00140767-111 $$$$ ZINC00144593 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.7103 0.1388 1.8107 C 0 0 0 0 0 0 -1.8436 1.3396 2.1481 C 0 0 0 0 0 0 -2.4499 2.4875 2.6977 C 0 0 0 0 0 0 -1.6759 3.6148 3.0245 C 0 0 0 0 0 0 -0.2865 3.6097 2.7959 C 0 0 0 0 0 0 0.3268 2.4702 2.2294 C 0 0 0 0 0 0 -0.4451 1.3231 1.9216 C 0 0 0 0 0 0 0.2250 0.0820 1.3493 C 0 0 0 0 0 0 1.6763 2.4797 1.9969 O 0 0 0 0 0 0 2.0158 2.9117 0.6802 C 0 0 0 0 0 0 3.5327 2.8421 0.4944 C 0 0 0 0 0 0 4.0356 3.2534 -0.5489 O 0 0 0 0 0 0 4.2217 2.3291 1.5279 N 0 0 0 0 0 0 5.6182 2.1261 1.6873 C 0 0 0 0 0 0 6.0904 1.8985 2.9993 C 0 0 0 0 0 0 7.4614 1.6759 3.2361 C 0 0 0 0 0 0 8.3635 1.6694 2.1570 C 0 0 0 0 0 0 7.9080 1.8851 0.8431 C 0 0 0 0 0 0 6.5367 2.1095 0.6073 C 0 0 0 0 0 0 10.1037 1.3980 2.4792 S 0 0 0 0 0 0 10.2624 0.2381 3.3652 O 0 0 0 0 0 0 10.8442 1.5048 1.2156 O 0 0 0 0 0 0 10.5292 2.7673 3.3895 N 0 0 0 0 0 0 0.5376 4.8305 3.1588 C 0 0 0 0 0 0 -2.4885 -0.6906 2.4825 H 0 0 0 0 0 0 -3.7705 0.3737 1.9072 H 0 0 0 0 0 0 -2.5362 -0.1869 0.7850 H 0 0 0 0 0 0 -3.5152 2.5094 2.8776 H 0 0 0 0 0 0 -2.1560 4.4834 3.4509 H 0 0 0 0 0 0 -0.1339 -0.8183 1.8474 H 0 0 0 0 0 0 1.3068 0.1036 1.4763 H 0 0 0 0 0 0 0.0107 -0.0027 0.2841 H 0 0 0 0 0 0 1.5387 2.2819 -0.0720 H 0 0 0 0 0 0 1.6829 3.9369 0.5134 H 0 0 0 0 0 0 3.6291 2.1044 2.3157 H 0 0 0 0 0 0 5.4074 1.8979 3.8367 H 0 0 0 0 0 0 7.8328 1.5061 4.2365 H 0 0 0 0 0 0 8.6088 1.8731 0.0210 H 0 0 0 0 0 0 6.2137 2.2583 -0.4123 H 0 0 0 0 0 0 10.5853 3.5668 2.7629 H 0 0 0 0 0 0 11.4332 2.5885 3.8209 H 0 0 0 0 0 0 0.7365 5.4292 2.2702 H 0 0 0 0 0 0 0.0163 5.4564 3.8832 H 0 0 0 0 0 0 1.4911 4.5365 3.5980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00144593 > -19.3315 > 0.000103279 > 1 > ZINC00144593-112 $$$$ ZINC00144849 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -6.9857 10.6857 0.5680 C 0 0 0 0 0 0 -7.8440 9.5029 0.2347 C 0 0 0 0 0 0 -7.4283 8.2260 -0.0755 C 0 0 0 0 0 0 -8.7872 7.1782 -0.4283 S 0 0 0 0 0 0 -9.8579 8.5266 -0.1026 C 0 0 0 0 0 0 -9.2360 9.6516 0.2277 N 0 0 0 0 0 0 -11.2266 8.4124 -0.1831 N 0 0 0 0 0 0 -6.0715 7.6541 -0.1967 C 0 0 0 0 0 0 -5.1090 8.3835 -0.4315 O 0 0 0 0 0 0 -5.9567 6.3344 0.0212 N 0 0 0 0 0 0 -4.7894 5.6495 -0.0380 N 0 0 0 0 0 0 -4.8340 4.3864 0.1951 C 0 0 0 0 0 0 -3.6310 3.5397 0.1586 C 0 0 0 0 0 0 -3.7496 2.1591 0.4241 C 0 0 0 0 0 0 -2.6141 1.3251 0.3958 C 0 0 0 0 0 0 -1.3371 1.8542 0.1017 C 0 0 0 0 0 0 -1.2197 3.2394 -0.1642 C 0 0 0 0 0 0 -2.3556 4.0731 -0.1359 C 0 0 0 0 0 0 -0.1557 0.9423 0.0803 C 0 0 0 0 0 0 -0.2267 -0.2668 0.3068 O 0 0 0 0 0 0 0.9944 1.5756 -0.2118 O 0 0 0 0 0 0 2.1994 0.8328 -0.2669 C 0 0 0 0 0 0 -6.3844 10.9857 -0.2904 H 0 0 0 0 0 0 -7.5824 11.5466 0.8705 H 0 0 0 0 0 0 -6.2999 10.4567 1.3837 H 0 0 0 0 0 0 -11.6271 7.6416 -0.6942 H 0 0 0 0 0 0 -11.7602 9.2684 -0.1800 H 0 0 0 0 0 0 -6.7820 5.7996 0.2396 H 0 0 0 0 0 0 -5.7847 3.9049 0.4299 H 0 0 0 0 0 0 -4.7133 1.7267 0.6520 H 0 0 0 0 0 0 -2.7271 0.2695 0.6022 H 0 0 0 0 0 0 -0.2601 3.6806 -0.3929 H 0 0 0 0 0 0 -2.2392 5.1283 -0.3425 H 0 0 0 0 0 0 3.0315 1.4919 -0.5139 H 0 0 0 0 0 0 2.4102 0.3626 0.6946 H 0 0 0 0 0 0 2.1419 0.0550 -1.0295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00144849 > -10.3474 > 0.000106217 > 1 > ZINC00144849-113 $$$$ ZINC00146145 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.9845 -8.5514 -2.0990 C 0 0 0 0 0 0 0.7810 -7.6167 -1.9331 C 0 0 0 0 0 0 0.1813 -7.6608 -0.2073 S 0 0 0 0 0 0 1.2456 -7.1103 0.6424 O 0 0 0 0 0 0 -0.3248 -9.0182 0.0419 O 0 0 0 0 0 0 -1.2016 -6.5281 -0.1865 C 0 0 0 0 0 0 -2.5197 -7.0233 -0.1478 C 0 0 0 0 0 0 -3.6024 -6.1217 -0.1422 C 0 0 0 0 0 0 -3.3597 -4.7337 -0.1994 C 0 0 0 0 0 0 -2.0390 -4.2408 -0.2750 C 0 0 0 0 0 0 -0.9520 -5.1455 -0.2489 C 0 0 0 0 0 0 -1.9027 -2.8318 -0.3434 N 0 0 0 0 0 0 -0.8664 -2.0993 -0.7769 C 0 0 0 0 0 0 0.1841 -2.5811 -1.1994 O 0 0 0 0 0 0 -1.1606 -0.6788 -0.6994 C 0 0 0 0 0 0 -0.2484 0.2296 -1.1001 C 0 0 0 0 0 0 -0.4037 1.6951 -1.0812 C 0 0 0 0 0 0 -1.5796 2.3337 -0.6211 C 0 0 0 0 0 0 -1.6790 3.7391 -0.6232 C 0 0 0 0 0 0 -0.6053 4.5228 -1.0847 C 0 0 0 0 0 0 0.5686 3.8980 -1.5442 C 0 0 0 0 0 0 0.6663 2.4930 -1.5415 C 0 0 0 0 0 0 -4.4024 -3.8500 -0.1870 O 0 0 0 0 0 0 2.7990 -8.2558 -1.4362 H 0 0 0 0 0 0 1.7161 -9.5789 -1.8497 H 0 0 0 0 0 0 2.3604 -8.5384 -3.1218 H 0 0 0 0 0 0 -0.0450 -7.9118 -2.5770 H 0 0 0 0 0 0 1.0481 -6.5853 -2.1601 H 0 0 0 0 0 0 -2.6903 -8.0898 -0.1053 H 0 0 0 0 0 0 -4.6100 -6.5075 -0.0933 H 0 0 0 0 0 0 0.0748 -4.8108 -0.2693 H 0 0 0 0 0 0 -2.7579 -2.3411 -0.1271 H 0 0 0 0 0 0 -2.1159 -0.3561 -0.3178 H 0 0 0 0 0 0 0.7007 -0.1298 -1.4769 H 0 0 0 0 0 0 -2.4207 1.7634 -0.2604 H 0 0 0 0 0 0 -2.5813 4.2165 -0.2694 H 0 0 0 0 0 0 -0.6815 5.6006 -1.0859 H 0 0 0 0 0 0 1.3958 4.4955 -1.8990 H 0 0 0 0 0 0 1.5748 2.0284 -1.8971 H 0 0 0 0 0 0 -5.2501 -4.2668 -0.1417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 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 23 1 0 0 0 10 11 1 0 0 0 10 12 1 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 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00146145 > -38.9593 > 8.37771e-05 > 1 > ZINC00146145-114 $$$$ ZINC00147887 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.9101 -3.9056 1.1024 C 0 0 0 0 0 0 -4.7925 -2.9281 -0.0718 C 0 0 0 0 0 0 -3.4419 -2.2397 -0.1033 C 0 0 0 0 0 0 -2.3713 -2.8138 -0.8179 C 0 0 0 0 0 0 -1.1152 -2.1771 -0.8422 C 0 0 0 0 0 0 -0.9162 -0.9560 -0.1618 C 0 0 0 0 0 0 -1.9892 -0.3945 0.5710 C 0 0 0 0 0 0 -3.2456 -1.0315 0.5955 C 0 0 0 0 0 0 0.4343 -0.2992 -0.1918 C 0 0 0 0 0 0 1.4580 -0.9780 -0.2514 O 0 0 0 0 0 0 0.3996 1.0439 -0.2066 N 0 0 0 0 0 0 1.4764 1.9723 -0.2123 C 0 0 0 0 0 0 2.7682 1.6654 -0.6972 C 0 0 0 0 0 0 3.7729 2.6499 -0.7050 C 0 0 0 0 0 0 3.5071 3.9514 -0.2326 C 0 0 0 0 0 0 2.2182 4.2707 0.2575 C 0 0 0 0 0 0 1.2120 3.2775 0.2524 C 0 0 0 0 0 0 1.9742 5.5181 0.7064 N 0 0 0 0 0 0 0.7457 6.1125 1.7539 S 0 0 0 0 0 0 1.1288 7.4992 2.0411 O 0 0 0 0 0 0 -0.5407 5.7832 1.1280 O 0 0 0 0 0 0 0.9595 5.1172 3.2611 C 0 0 0 0 0 0 4.6173 4.9890 -0.2562 C 0 0 0 0 0 0 -4.7859 -3.3914 2.0558 H 0 0 0 0 0 0 -5.8857 -4.3918 1.1095 H 0 0 0 0 0 0 -4.1492 -4.6844 1.0421 H 0 0 0 0 0 0 -5.5795 -2.1752 -0.0102 H 0 0 0 0 0 0 -4.9494 -3.4565 -1.0131 H 0 0 0 0 0 0 -2.5065 -3.7471 -1.3454 H 0 0 0 0 0 0 -0.2970 -2.6279 -1.3870 H 0 0 0 0 0 0 -1.8590 0.5188 1.1327 H 0 0 0 0 0 0 -4.0570 -0.5946 1.1599 H 0 0 0 0 0 0 -0.5272 1.4344 -0.1557 H 0 0 0 0 0 0 3.0079 0.6850 -1.0827 H 0 0 0 0 0 0 4.7522 2.3948 -1.0832 H 0 0 0 0 0 0 0.2183 3.5136 0.6004 H 0 0 0 0 0 0 2.6496 6.2202 0.4510 H 0 0 0 0 0 0 1.9644 5.2695 3.6477 H 0 0 0 0 0 0 0.2291 5.4529 3.9947 H 0 0 0 0 0 0 0.7956 4.0677 3.0316 H 0 0 0 0 0 0 4.7943 5.3829 0.7451 H 0 0 0 0 0 0 5.5538 4.5620 -0.6159 H 0 0 0 0 0 0 4.3520 5.8154 -0.9161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00147887 > -45.4655 > 5.18451e-05 > 1 > ZINC00147887-115 $$$$ ZINC00156146 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 10.6094 -5.5156 -5.3773 C 0 0 0 0 0 0 10.9742 -4.2756 -4.8207 C 0 0 0 0 0 0 10.0019 -3.4704 -4.1949 C 0 0 0 0 0 0 8.6538 -3.8931 -4.1172 C 0 0 0 0 0 0 8.3015 -5.1410 -4.6807 C 0 0 0 0 0 0 9.2720 -5.9482 -5.3070 C 0 0 0 0 0 0 7.6284 -3.0609 -3.4660 C 0 0 0 0 0 0 6.2392 -3.3301 -3.3007 C 0 0 0 0 0 0 5.7781 -2.2298 -2.6351 C 0 0 0 0 0 0 6.7737 -1.3440 -2.3979 O 0 0 0 0 0 0 7.9484 -1.8852 -2.9323 N 0 0 0 0 0 0 4.3960 -2.0062 -2.2185 C 0 0 0 0 0 0 3.5077 -2.8307 -2.4489 O 0 0 0 0 0 0 4.0970 -0.6994 -1.4824 C 0 0 0 0 0 0 2.3461 -0.5236 -0.9975 S 0 0 0 0 0 0 2.4370 1.0611 -0.2319 C 0 0 0 0 0 0 3.5675 1.7667 -0.1034 N 0 0 0 0 0 0 3.2230 2.9049 0.5898 N 0 0 0 0 0 0 1.9190 2.7808 0.8135 C 0 0 0 0 0 0 1.3561 1.6716 0.2988 N 0 0 0 0 0 0 -0.0198 1.1977 0.3969 C 0 0 0 0 0 0 -1.0783 2.1681 -0.0857 C 0 0 0 0 0 0 -0.7163 0.9673 -0.9285 C 0 0 0 0 0 0 1.1623 3.6628 1.5092 O 0 0 0 0 0 0 11.3546 -6.1337 -5.8574 H 0 0 0 0 0 0 11.9999 -3.9397 -4.8724 H 0 0 0 0 0 0 10.2968 -2.5206 -3.7719 H 0 0 0 0 0 0 7.2806 -5.4889 -4.6361 H 0 0 0 0 0 0 8.9897 -6.8999 -5.7338 H 0 0 0 0 0 0 5.6588 -4.1843 -3.6125 H 0 0 0 0 0 0 4.3792 0.1339 -2.1259 H 0 0 0 0 0 0 4.7252 -0.6490 -0.5930 H 0 0 0 0 0 0 -0.1983 0.5458 1.2496 H 0 0 0 0 0 0 -2.0398 2.1523 0.4238 H 0 0 0 0 0 0 -0.7635 3.1452 -0.4478 H 0 0 0 0 0 0 -0.1620 1.1516 -1.8471 H 0 0 0 0 0 0 -1.4370 0.1534 -0.9792 H 0 0 0 0 0 0 1.7503 4.3517 1.7786 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 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 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00156146 > 15.2352 > 0.000118289 > 1 > ZINC00156146-116 $$$$ ZINC00160140 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.8194 14.6000 4.1204 C 0 0 0 0 0 0 5.6030 14.4031 3.2119 C 0 0 0 0 0 0 5.3662 13.0158 3.0444 O 0 0 0 0 0 0 4.3404 12.6164 2.2797 C 0 0 0 0 0 0 3.5608 13.3667 1.6916 O 0 0 0 0 0 0 4.2369 11.0948 2.2128 C 0 0 0 0 0 0 2.8537 10.5212 1.1778 S 0 0 0 0 0 0 3.1060 8.7988 1.3804 C 0 0 0 0 0 0 4.0429 8.1669 2.0913 N 0 0 0 0 0 0 3.7988 6.8238 1.9171 N 0 0 0 0 0 0 2.7315 6.7458 1.1133 C 0 0 0 0 0 0 2.2504 7.9622 0.7420 O 0 0 0 0 0 0 2.0485 5.5634 0.6082 C 0 0 0 0 0 0 0.9076 5.5634 -0.2360 C 0 0 0 0 0 0 0.5060 4.3333 -0.5145 N 0 0 0 0 0 0 1.3812 3.5138 0.1199 N 0 0 0 0 0 0 2.3265 4.2438 0.8352 C 0 0 0 0 0 0 3.2988 3.6145 1.6076 N 0 0 0 0 0 0 1.2237 2.1095 -0.0002 C 0 0 0 0 0 0 -0.0607 1.5325 0.1105 C 0 0 0 0 0 0 -0.2271 0.1386 -0.0089 C 0 0 0 0 0 0 0.8892 -0.6862 -0.2474 C 0 0 0 0 0 0 2.1710 -0.1163 -0.3724 C 0 0 0 0 0 0 2.3376 1.2777 -0.2524 C 0 0 0 0 0 0 7.7097 14.1430 3.6879 H 0 0 0 0 0 0 7.0253 15.6602 4.2671 H 0 0 0 0 0 0 6.6531 14.1527 5.1006 H 0 0 0 0 0 0 5.7785 14.8692 2.2411 H 0 0 0 0 0 0 4.7244 14.8789 3.6503 H 0 0 0 0 0 0 4.1157 10.7052 3.2235 H 0 0 0 0 0 0 5.1712 10.6950 1.8187 H 0 0 0 0 0 0 0.3641 6.4038 -0.6429 H 0 0 0 0 0 0 3.3149 2.6155 1.7548 H 0 0 0 0 0 0 3.9687 4.1362 2.1585 H 0 0 0 0 0 0 -0.9193 2.1645 0.2874 H 0 0 0 0 0 0 -1.2126 -0.2954 0.0785 H 0 0 0 0 0 0 0.7605 -1.7550 -0.3425 H 0 0 0 0 0 0 3.0258 -0.7476 -0.5675 H 0 0 0 0 0 0 3.3212 1.7093 -0.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 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 17 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 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 18 34 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 39 1 0 0 0 M END > ZINC00160140 > 7.52149 > 7.67095e-05 > 1 > ZINC00160140-117 $$$$ ZINC00160866 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.4306 1.0096 0.7801 C 0 0 0 0 0 0 -1.1798 1.8173 0.5005 C 0 0 0 0 0 0 -1.2657 3.2008 0.2702 C 0 0 0 0 0 0 -0.1003 3.9454 0.0124 C 0 0 0 0 0 0 1.1717 3.3169 -0.0205 C 0 0 0 0 0 0 2.3812 4.0234 -0.2682 C 0 0 0 0 0 0 3.5929 3.2991 -0.2653 C 0 0 0 0 0 0 3.5767 1.9157 -0.0265 C 0 0 0 0 0 0 2.4309 1.2548 0.2130 N 0 0 0 0 0 0 1.2596 1.9188 0.2165 C 0 0 0 0 0 0 0.0806 1.1921 0.4744 C 0 0 0 0 0 0 4.8112 1.1015 -0.0215 C 0 0 0 0 0 0 6.0335 1.6375 0.4361 C 0 0 0 0 0 0 7.2110 0.8675 0.4298 C 0 0 0 0 0 0 7.1943 -0.4682 -0.0389 C 0 0 0 0 0 0 5.9792 -1.0229 -0.4994 C 0 0 0 0 0 0 4.8033 -0.2323 -0.4864 C 0 0 0 0 0 0 6.0160 -2.3285 -0.9451 O 0 0 0 0 0 0 4.8048 -2.9311 -1.3752 C 0 0 0 0 0 0 8.3096 -1.2796 -0.0745 O 0 0 0 0 0 0 9.5446 -0.7559 0.3886 C 0 0 0 0 0 0 2.4301 5.4981 -0.5522 C 0 0 0 0 0 0 1.6754 6.0433 -1.3564 O 0 0 0 0 0 0 3.3531 6.1691 0.1489 N 0 0 0 0 0 0 3.5264 7.5437 -0.0192 N 0 0 0 0 0 0 -2.6356 0.9911 1.8507 H 0 0 0 0 0 0 -3.2941 1.4407 0.2725 H 0 0 0 0 0 0 -2.3176 -0.0181 0.4336 H 0 0 0 0 0 0 -2.2259 3.6993 0.2868 H 0 0 0 0 0 0 -0.2133 5.0044 -0.1637 H 0 0 0 0 0 0 4.5268 3.7908 -0.4964 H 0 0 0 0 0 0 0.1658 0.1319 0.6544 H 0 0 0 0 0 0 6.0720 2.6493 0.8099 H 0 0 0 0 0 0 8.1172 1.3256 0.7937 H 0 0 0 0 0 0 3.8637 -0.6304 -0.8360 H 0 0 0 0 0 0 4.3877 -2.4143 -2.2405 H 0 0 0 0 0 0 5.0022 -3.9613 -1.6712 H 0 0 0 0 0 0 4.0642 -2.9548 -0.5745 H 0 0 0 0 0 0 10.3156 -1.5206 0.2947 H 0 0 0 0 0 0 9.8603 0.1040 -0.2035 H 0 0 0 0 0 0 9.4884 -0.4726 1.4404 H 0 0 0 0 0 0 3.9331 5.6728 0.8095 H 0 0 0 0 0 0 3.2069 7.7834 -0.9590 H 0 0 0 0 0 0 2.9183 8.0368 0.6325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 31 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 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00160866 > -14.6697 > 5.75524e-05 > 1 > ZINC00160866-118 $$$$ ZINC00171219 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.4223 0.5819 -1.2818 C 0 0 0 0 0 0 3.4317 1.7486 -1.2282 C 0 0 0 0 0 0 2.1387 1.2531 -0.9213 O 0 0 0 0 0 0 1.1173 2.1109 -0.8281 C 0 0 0 0 0 0 1.2135 3.3267 -0.9840 O 0 0 0 0 0 0 -0.0185 1.3813 -0.5220 N 0 0 0 0 0 0 -1.3409 1.8494 -0.3100 C 0 0 0 0 0 0 -1.7906 3.1311 -0.7155 C 0 0 0 0 0 0 -3.1239 3.5230 -0.4818 C 0 0 0 0 0 0 -4.0113 2.6335 0.1518 C 0 0 0 0 0 0 -3.5794 1.3560 0.5512 C 0 0 0 0 0 0 -2.2469 0.9642 0.3151 C 0 0 0 0 0 0 -5.7013 3.1254 0.4808 S 0 0 0 0 0 0 -5.9323 4.4580 -0.0947 O 0 0 0 0 0 0 -6.5956 2.0012 0.1749 O 0 0 0 0 0 0 -5.7054 3.3037 2.1812 N 0 0 1 0 0 0 -4.9484 4.3956 2.7813 C 0 0 0 0 0 0 -5.5550 4.8098 4.1045 C 0 0 0 0 0 0 -6.5436 5.8149 4.1446 C 0 0 0 0 0 0 -7.1215 6.1885 5.3737 C 0 0 0 0 0 0 -6.7166 5.5543 6.5644 C 0 0 0 0 0 0 -5.7363 4.5437 6.5256 C 0 0 0 0 0 0 -5.1580 4.1697 5.2967 C 0 0 0 0 0 0 4.4674 0.0613 -0.3250 H 0 0 0 0 0 0 4.1359 -0.1408 -2.0461 H 0 0 0 0 0 0 5.4258 0.9369 -1.5167 H 0 0 0 0 0 0 3.4103 2.2689 -2.1870 H 0 0 0 0 0 0 3.7405 2.4706 -0.4706 H 0 0 0 0 0 0 0.1573 0.3981 -0.3928 H 0 0 0 0 0 0 -1.1359 3.8296 -1.2150 H 0 0 0 0 0 0 -3.4683 4.4997 -0.7891 H 0 0 0 0 0 0 -4.2778 0.6881 1.0345 H 0 0 0 0 0 0 -1.9273 -0.0204 0.6244 H 0 0 0 0 0 0 -6.6531 3.2441 2.5487 H 0 0 0 0 0 0 -3.9095 4.0904 2.9131 H 0 0 0 0 0 0 -4.9394 5.2569 2.1109 H 0 0 0 0 0 0 -6.8627 6.3010 3.2331 H 0 0 0 0 0 0 -7.8770 6.9604 5.4027 H 0 0 0 0 0 0 -7.1609 5.8405 7.5068 H 0 0 0 0 0 0 -5.4299 4.0536 7.4385 H 0 0 0 0 0 0 -4.4121 3.3882 5.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00171219 > -28.6338 > 8.31198e-05 > 1 > 16_R_13_17_34 > 16_R_13_17_34 > ZINC00171219-119 $$$$ ZINC00171422 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.8871 5.0596 -7.3081 C 0 0 0 0 0 0 -1.6546 4.1105 -6.1407 C 0 0 0 0 0 0 -1.1580 3.0072 -6.3501 O 0 0 0 0 0 0 -2.0013 4.5723 -4.9272 N 0 0 0 0 0 0 -1.9057 3.9133 -3.6725 C 0 0 0 0 0 0 -1.9523 2.5035 -3.5342 C 0 0 0 0 0 0 -1.8674 1.9112 -2.2588 C 0 0 0 0 0 0 -1.7412 2.7260 -1.1191 C 0 0 0 0 0 0 -1.7137 4.1280 -1.2409 C 0 0 0 0 0 0 -1.8027 4.7193 -2.5169 C 0 0 0 0 0 0 -1.5769 1.9640 0.4928 S 0 0 0 0 0 0 -2.5563 0.8735 0.5826 O 0 0 0 0 0 0 -1.5044 3.0135 1.5193 O 0 0 0 0 0 0 -0.0331 1.2207 0.4071 N 0 0 2 0 0 0 1.1826 2.0387 0.3514 C 0 0 0 0 0 0 1.5841 2.4658 -1.0836 C 0 0 0 0 0 0 3.0868 2.4313 -1.0365 C 0 0 0 0 0 0 3.9789 2.9438 -1.9945 C 0 0 0 0 0 0 5.3644 2.8050 -1.7571 C 0 0 0 0 0 0 5.8325 2.1654 -0.5843 C 0 0 0 0 0 0 4.9219 1.6547 0.3671 C 0 0 0 0 0 0 3.5466 1.8016 0.1154 C 0 0 0 0 0 0 2.4078 1.3339 0.9814 C 0 0 0 0 0 0 -1.2825 5.9595 -7.1973 H 0 0 0 0 0 0 -1.6104 4.5791 -8.2472 H 0 0 0 0 0 0 -2.9377 5.3431 -7.3701 H 0 0 0 0 0 0 -2.3147 5.5294 -4.9007 H 0 0 0 0 0 0 -2.0596 1.8594 -4.3954 H 0 0 0 0 0 0 -1.9018 0.8373 -2.1480 H 0 0 0 0 0 0 -1.6196 4.7407 -0.3557 H 0 0 0 0 0 0 -1.7779 5.7965 -2.5972 H 0 0 0 0 0 0 -0.0374 0.4111 -0.2095 H 0 0 0 0 0 0 1.0236 2.9515 0.9293 H 0 0 0 0 0 0 1.2407 1.7593 -1.8401 H 0 0 0 0 0 0 1.2189 3.4609 -1.3397 H 0 0 0 0 0 0 3.6174 3.4295 -2.8894 H 0 0 0 0 0 0 6.0725 3.1893 -2.4768 H 0 0 0 0 0 0 6.8950 2.0657 -0.4158 H 0 0 0 0 0 0 5.2746 1.1644 1.2630 H 0 0 0 0 0 0 2.5528 1.6138 2.0255 H 0 0 0 0 0 0 2.3369 0.2475 0.9177 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00171422 > -3.34428 > 5.31247e-05 > 1 > 14_S_11_15_32 > 14_S_11_15_32 > ZINC00171422-120 $$$$ ZINC00173711 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3419 -0.2620 2.1392 C 0 0 0 0 0 0 -6.2119 -0.8405 1.5032 O 0 0 0 0 0 0 -5.0849 -0.0638 1.3488 C 0 0 0 0 0 0 -3.9704 -0.6717 0.7382 C 0 0 0 0 0 0 -2.7746 0.0443 0.5370 C 0 0 0 0 0 0 -2.6761 1.3894 0.9529 C 0 0 0 0 0 0 -3.7900 2.0073 1.5584 C 0 0 0 0 0 0 -4.9853 1.2893 1.7576 C 0 0 0 0 0 0 -1.4373 2.1700 0.7592 C 0 0 0 0 0 0 -0.1911 1.6931 1.0239 C 0 0 0 0 0 0 0.9844 2.5195 0.7445 C 0 0 0 0 0 0 2.1514 2.1986 0.9557 O 0 0 0 0 0 0 0.7162 3.7276 0.2052 N 0 0 0 0 0 0 1.5263 4.2862 -0.0026 H 0 0 0 0 0 0 -0.5726 4.1843 -0.0751 C 0 0 0 0 0 0 -1.5990 3.4410 0.1846 N 0 0 0 0 0 0 -0.6097 5.4554 -0.6328 N 0 0 0 0 0 0 -1.6277 6.2494 -1.0233 C 0 0 0 0 0 0 -2.7796 5.7294 -1.6542 C 0 0 0 0 0 0 -3.8189 6.5857 -2.0655 C 0 0 0 0 0 0 -3.7213 7.9830 -1.8573 C 0 0 0 0 0 0 -2.5674 8.4956 -1.2340 C 0 0 0 0 0 0 -1.5274 7.6413 -0.8211 C 0 0 0 0 0 0 -4.6868 8.8931 -2.2264 O 0 0 0 0 0 0 -5.8696 8.4020 -2.8402 C 0 0 0 0 0 0 0.0639 0.4113 1.6018 C 0 0 0 0 0 0 0.2255 -0.6428 2.0586 N 0 0 0 0 0 0 -8.1398 -1.0021 2.1974 H 0 0 0 0 0 0 -7.1089 0.0521 3.1575 H 0 0 0 0 0 0 -7.7234 0.5903 1.5753 H 0 0 0 0 0 0 -4.0360 -1.7018 0.4197 H 0 0 0 0 0 0 -1.9445 -0.4502 0.0548 H 0 0 0 0 0 0 -3.7284 3.0398 1.8711 H 0 0 0 0 0 0 -5.8116 1.8015 2.2252 H 0 0 0 0 0 0 0.2431 5.9889 -0.6441 H 0 0 0 0 0 0 -2.8793 4.6673 -1.8278 H 0 0 0 0 0 0 -4.6807 6.1419 -2.5391 H 0 0 0 0 0 0 -2.4840 9.5600 -1.0698 H 0 0 0 0 0 0 -0.6622 8.0738 -0.3407 H 0 0 0 0 0 0 -5.6500 7.8967 -3.7817 H 0 0 0 0 0 0 -6.4079 7.7203 -2.1803 H 0 0 0 0 0 0 -6.5332 9.2377 -3.0623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC00173711 > -2.03283 > 4.39387e-05 > 1 > ZINC00173711-121 $$$$ ZINC00173711 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3322 0.0380 2.2426 C 0 0 0 0 0 0 -6.2898 -0.5210 1.4567 O 0 0 0 0 0 0 -5.1233 0.1971 1.3160 C 0 0 0 0 0 0 -4.0823 -0.4154 0.5906 C 0 0 0 0 0 0 -2.8531 0.2421 0.3936 C 0 0 0 0 0 0 -2.6514 1.5319 0.9266 C 0 0 0 0 0 0 -3.6873 2.1565 1.6514 C 0 0 0 0 0 0 -4.9152 1.4943 1.8474 C 0 0 0 0 0 0 -1.3822 2.2477 0.7197 C 0 0 0 0 0 0 -0.1623 1.7175 0.9756 C 0 0 0 0 0 0 1.0431 2.5045 0.6812 C 0 0 0 0 0 0 2.1731 2.0866 0.9143 O 0 0 0 0 0 0 0.8641 3.7780 0.1113 N 0 0 0 0 0 0 -2.4011 3.8621 -0.0735 H 0 0 0 0 0 0 -0.3263 4.2139 -0.1374 C 0 0 0 0 0 0 -1.4810 3.5030 0.1398 N 0 0 0 0 0 0 -0.5022 5.4587 -0.7020 N 0 0 0 0 0 0 -1.5920 6.1804 -1.0209 C 0 0 0 0 0 0 -2.5074 5.7132 -1.9879 C 0 0 0 0 0 0 -3.6482 6.4725 -2.3119 C 0 0 0 0 0 0 -3.8875 7.7144 -1.6733 C 0 0 0 0 0 0 -2.9632 8.1746 -0.7150 C 0 0 0 0 0 0 -1.8204 7.4193 -0.3907 C 0 0 0 0 0 0 -4.9754 8.5198 -1.9250 O 0 0 0 0 0 0 -5.9046 8.1042 -2.9155 C 0 0 0 0 0 0 0.0320 0.4220 1.5498 C 0 0 0 0 0 0 0.0928 -0.6443 2.0059 N 0 0 0 0 0 0 -8.1670 -0.6617 2.2823 H 0 0 0 0 0 0 -7.0057 0.2196 3.2675 H 0 0 0 0 0 0 -7.7025 0.9682 1.8098 H 0 0 0 0 0 0 -4.2304 -1.4053 0.1835 H 0 0 0 0 0 0 -2.0757 -0.2537 -0.1704 H 0 0 0 0 0 0 -3.5434 3.1404 2.0743 H 0 0 0 0 0 0 -5.6822 2.0013 2.4126 H 0 0 0 0 0 0 0.3526 5.9967 -0.7536 H 0 0 0 0 0 0 -2.3357 4.7756 -2.4981 H 0 0 0 0 0 0 -4.3228 6.0828 -3.0587 H 0 0 0 0 0 0 -3.1356 9.1218 -0.2245 H 0 0 0 0 0 0 -1.1320 7.7983 0.3516 H 0 0 0 0 0 0 -5.4293 8.0064 -3.8925 H 0 0 0 0 0 0 -6.3781 7.1591 -2.6467 H 0 0 0 0 0 0 -6.6920 8.8524 -3.0063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC00173711 > -3.14083 > 8.14171e-05 > 1 > ZINC00173711-122 $$$$ ZINC00173711 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.3797 -0.0686 2.1498 C 0 0 0 0 0 0 -6.2904 -0.6622 1.4587 O 0 0 0 0 0 0 -5.1374 0.0756 1.3080 C 0 0 0 0 0 0 -4.0700 -0.5395 0.6267 C 0 0 0 0 0 0 -2.8537 0.1417 0.4258 C 0 0 0 0 0 0 -2.6696 1.4558 0.9097 C 0 0 0 0 0 0 -3.7459 2.0733 1.5833 C 0 0 0 0 0 0 -4.9657 1.3975 1.7856 C 0 0 0 0 0 0 -1.4011 2.1899 0.7058 C 0 0 0 0 0 0 -0.1190 1.7216 1.0744 C 0 0 0 0 0 0 0.9565 2.5814 0.7828 C 0 0 0 0 0 0 2.2475 2.2521 1.0888 O 0 0 0 0 0 0 0.7666 3.7730 0.1938 N 0 0 0 0 0 0 2.3362 1.4129 1.5118 H 0 0 0 0 0 0 -0.4725 4.1137 -0.1011 C 0 0 0 0 0 0 -1.5572 3.3955 0.1266 N 0 0 0 0 0 0 -0.6017 5.3493 -0.6839 N 0 0 0 0 0 0 -1.6393 6.1379 -1.0285 C 0 0 0 0 0 0 -2.8362 5.6158 -1.5656 C 0 0 0 0 0 0 -3.8922 6.4728 -1.9304 C 0 0 0 0 0 0 -3.7661 7.8743 -1.7703 C 0 0 0 0 0 0 -2.5663 8.3899 -1.2437 C 0 0 0 0 0 0 -1.5101 7.5337 -0.8786 C 0 0 0 0 0 0 -4.7454 8.7852 -2.0993 O 0 0 0 0 0 0 -5.9657 8.2923 -2.6326 C 0 0 0 0 0 0 0.0827 0.4426 1.7404 C 0 0 0 0 0 0 0.2525 -0.5719 2.2675 N 0 0 0 0 0 0 -8.2079 -0.7760 2.1908 H 0 0 0 0 0 0 -7.1108 0.1836 3.1765 H 0 0 0 0 0 0 -7.7360 0.8265 1.6383 H 0 0 0 0 0 0 -4.1891 -1.5462 0.2528 H 0 0 0 0 0 0 -2.0548 -0.3519 -0.1078 H 0 0 0 0 0 0 -3.6295 3.0861 1.9421 H 0 0 0 0 0 0 -5.7541 1.9181 2.3070 H 0 0 0 0 0 0 0.2921 5.8114 -0.7022 H 0 0 0 0 0 0 -2.9564 4.5514 -1.7048 H 0 0 0 0 0 0 -4.7878 6.0260 -2.3324 H 0 0 0 0 0 0 -2.4570 9.4570 -1.1188 H 0 0 0 0 0 0 -0.6047 7.9635 -0.4760 H 0 0 0 0 0 0 -5.8046 7.7610 -3.5716 H 0 0 0 0 0 0 -6.4724 7.6335 -1.9260 H 0 0 0 0 0 0 -6.6325 9.1295 -2.8383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 3 0 0 0 M END > ZINC00173711 > -100.793 > 9.0398e-05 > 1 > ZINC00173711-123 $$$$ ZINC00174868 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.1266 5.3630 -1.5432 C 0 0 0 0 0 0 2.8891 4.4598 -1.5034 C 0 0 0 0 0 0 2.4296 4.1546 -0.0705 C 0 0 0 0 0 0 1.2034 3.2635 -0.0410 C 0 0 0 0 0 0 1.3231 1.8661 -0.1299 C 0 0 0 0 0 0 0.1570 1.0850 -0.0949 C 0 0 0 0 0 0 -1.0948 1.7219 0.0273 C 0 0 0 0 0 0 -1.2037 3.0654 0.1085 N 0 0 0 0 0 0 -0.0860 3.8128 0.0773 C 0 0 0 0 0 0 -2.3647 0.9624 0.0762 C 0 0 0 0 0 0 -2.4192 -0.3324 0.6411 C 0 0 0 0 0 0 -3.6239 -1.0628 0.6788 C 0 0 0 0 0 0 -4.8091 -0.5195 0.1346 C 0 0 0 0 0 0 -4.7686 0.7813 -0.4116 C 0 0 0 0 0 0 -3.5612 1.5068 -0.4446 C 0 0 0 0 0 0 -6.1184 -1.2627 0.1878 C 0 0 0 0 0 0 -7.1820 -0.6626 0.3621 O 0 0 0 0 0 0 -6.1693 -2.6888 -0.0399 N 0 0 0 0 0 0 -7.3248 -3.3603 0.0059 C 0 0 0 0 0 0 -7.1817 -4.6599 -0.2381 N 0 0 0 0 0 0 -5.8390 -4.7000 -0.4462 C 0 0 0 0 0 0 -5.1719 -3.5591 -0.3382 N 0 0 0 0 0 0 -5.2116 -5.8976 -0.7511 N 0 0 0 0 0 0 4.4288 5.5626 -2.5717 H 0 0 0 0 0 0 3.9312 6.3227 -1.0636 H 0 0 0 0 0 0 4.9717 4.8989 -1.0338 H 0 0 0 0 0 0 3.1081 3.5279 -2.0264 H 0 0 0 0 0 0 2.0779 4.9378 -2.0544 H 0 0 0 0 0 0 2.2091 5.0836 0.4579 H 0 0 0 0 0 0 3.2324 3.6696 0.4868 H 0 0 0 0 0 0 2.2920 1.3984 -0.2273 H 0 0 0 0 0 0 0.2260 0.0112 -0.1753 H 0 0 0 0 0 0 -0.2264 4.8816 0.1462 H 0 0 0 0 0 0 -1.5289 -0.7706 1.0671 H 0 0 0 0 0 0 -3.6272 -2.0433 1.1330 H 0 0 0 0 0 0 -5.6686 1.2298 -0.8092 H 0 0 0 0 0 0 -3.5502 2.4991 -0.8734 H 0 0 0 0 0 0 -8.2824 -2.9050 0.2196 H 0 0 0 0 0 0 -4.2054 -5.9342 -0.7663 H 0 0 0 0 0 0 -5.7426 -6.7514 -0.6873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00174868 > -47.1787 > 5.13204e-05 > 1 > ZINC00174868-124 $$$$ ZINC00175333 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.0825 -4.3536 -0.2336 C 0 0 0 0 0 0 -8.7152 -4.9033 0.1821 C 0 0 0 0 0 0 -7.7447 -3.8775 0.0627 O 0 0 0 0 0 0 -6.4640 -4.1401 0.3789 C 0 0 0 0 0 0 -6.0671 -5.2375 0.7735 O 0 0 0 0 0 0 -5.5647 -2.9621 0.2029 C 0 0 0 0 0 0 -6.0432 -1.7114 -0.2553 C 0 0 0 0 0 0 -5.1625 -0.6202 -0.4097 C 0 0 0 0 0 0 -3.7894 -0.7383 -0.1131 C 0 0 0 0 0 0 -3.3210 -2.0037 0.3471 C 0 0 0 0 0 0 -4.1917 -3.0991 0.5033 C 0 0 0 0 0 0 -1.5871 -1.9182 0.6480 S 0 0 0 0 0 0 -1.6339 -0.2214 0.1598 C 0 0 0 0 0 0 -2.8243 0.2551 -0.2272 N 0 0 0 0 0 0 -0.4441 0.5462 0.1479 N 0 0 0 0 0 0 -0.2803 1.8731 0.0195 C 0 0 0 0 0 0 -1.1810 2.7099 0.0256 O 0 0 0 0 0 0 1.1569 2.3112 -0.0067 C 0 0 0 0 0 0 2.1420 1.5529 -0.6833 C 0 0 0 0 0 0 3.4833 1.9840 -0.7054 C 0 0 0 0 0 0 3.8514 3.1810 -0.0613 C 0 0 0 0 0 0 2.8745 3.9495 0.6003 C 0 0 0 0 0 0 1.5335 3.5189 0.6207 C 0 0 0 0 0 0 5.1261 3.5898 -0.0826 N 0 0 0 0 0 0 -10.3777 -3.5171 0.4003 H 0 0 0 0 0 0 -10.0673 -4.0049 -1.2664 H 0 0 0 0 0 0 -10.8505 -5.1227 -0.1515 H 0 0 0 0 0 0 -8.4406 -5.7485 -0.4509 H 0 0 0 0 0 0 -8.7505 -5.2618 1.2120 H 0 0 0 0 0 0 -7.0891 -1.5749 -0.4932 H 0 0 0 0 0 0 -5.5310 0.3324 -0.7589 H 0 0 0 0 0 0 -3.8067 -4.0464 0.8547 H 0 0 0 0 0 0 0.4099 0.0298 0.2722 H 0 0 0 0 0 0 1.8793 0.6441 -1.2043 H 0 0 0 0 0 0 4.2221 1.3913 -1.2248 H 0 0 0 0 0 0 3.1395 4.8732 1.0939 H 0 0 0 0 0 0 0.7872 4.1184 1.1234 H 0 0 0 0 0 0 5.3688 4.5172 0.2347 H 0 0 0 0 0 0 5.7982 3.1462 -0.6912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00175333 > -3.94856 > 0.000116397 > 1 > ZINC00175333-125 $$$$ ZINC00177981 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1123 -3.6308 5.9107 C 0 0 0 0 0 0 2.4187 -3.1870 4.6387 C 0 0 0 0 0 0 2.1841 -4.1130 3.6028 C 0 0 0 0 0 0 1.5404 -3.7091 2.4141 C 0 0 0 0 0 0 1.1197 -2.3679 2.2383 C 0 0 0 0 0 0 1.3706 -1.4489 3.2994 C 0 0 0 0 0 0 2.0112 -1.8481 4.4858 C 0 0 0 0 0 0 0.7641 0.1434 2.8599 S 0 0 0 0 0 0 0.2454 -0.5318 1.3069 C 0 0 0 0 0 0 0.4787 -1.8338 1.1204 N 0 0 0 0 0 0 -0.3982 0.2203 0.3382 N 0 0 0 0 0 0 -0.2312 1.9246 0.1489 S 0 0 0 0 0 0 -0.7442 2.1990 -1.2007 O 0 0 0 0 0 0 -0.8416 2.5362 1.3384 O 0 0 0 0 0 0 1.5415 2.1874 0.1584 C 0 0 0 0 0 0 2.1473 2.8876 1.2196 C 0 0 0 0 0 0 3.5443 3.0706 1.2263 C 0 0 0 0 0 0 4.3268 2.5562 0.1718 C 0 0 0 0 0 0 3.7147 1.8594 -0.8906 C 0 0 0 0 0 0 2.3178 1.6752 -0.8984 C 0 0 0 0 0 0 5.6532 2.7288 0.1799 N 0 0 0 0 0 0 1.2939 -4.7195 1.3090 C 0 0 0 0 0 0 4.1921 -3.5150 5.8119 H 0 0 0 0 0 0 2.7803 -3.0402 6.7653 H 0 0 0 0 0 0 2.8989 -4.6783 6.1267 H 0 0 0 0 0 0 2.5002 -5.1399 3.7213 H 0 0 0 0 0 0 2.1831 -1.1232 5.2682 H 0 0 0 0 0 0 -0.7219 -0.2740 -0.4751 H 0 0 0 0 0 0 1.5383 3.2746 2.0237 H 0 0 0 0 0 0 4.0035 3.6050 2.0453 H 0 0 0 0 0 0 4.3055 1.4620 -1.7031 H 0 0 0 0 0 0 1.8356 1.1449 -1.7062 H 0 0 0 0 0 0 6.2245 2.4572 -0.6077 H 0 0 0 0 0 0 6.1046 3.3065 0.8747 H 0 0 0 0 0 0 1.7972 -4.4054 0.3939 H 0 0 0 0 0 0 1.6587 -5.7112 1.5765 H 0 0 0 0 0 0 0.2262 -4.7936 1.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00177981 > -30.1236 > 8.32604e-05 > 1 > ZINC00177981-126 $$$$ ZINC00179064 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5864 3.5481 -0.3704 C 0 0 0 0 0 0 1.3534 2.0595 -0.1747 C 0 0 0 0 0 0 2.3224 1.1406 -0.6254 C 0 0 0 0 0 0 2.1159 -0.2390 -0.4458 C 0 0 0 0 0 0 0.9404 -0.7388 0.1870 C 0 0 0 0 0 0 -0.0146 0.2019 0.6302 C 0 0 0 0 0 0 0.1818 1.5833 0.4535 C 0 0 0 0 0 0 -0.7479 2.4433 0.8864 N 0 0 0 0 0 0 0.8665 -2.1240 0.3050 N 0 0 0 0 0 0 1.9490 -2.6866 -0.2474 C 0 0 0 0 0 0 3.1591 -1.5823 -0.9069 S 0 0 0 0 0 0 2.1735 -4.0842 -0.2732 N 0 0 0 0 0 0 1.3124 -5.0935 -0.0648 C 0 0 0 0 0 0 0.0937 -4.9812 0.0517 O 0 0 0 0 0 0 1.9452 -6.4555 -0.1152 C 0 0 0 0 0 0 3.2270 -6.6879 0.4353 C 0 0 0 0 0 0 3.8014 -7.9741 0.3889 C 0 0 0 0 0 0 3.1016 -9.0545 -0.2003 C 0 0 0 0 0 0 1.8140 -8.8209 -0.7334 C 0 0 0 0 0 0 1.2391 -7.5357 -0.6855 C 0 0 0 0 0 0 3.6790 -10.4291 -0.2652 C 0 0 0 0 0 0 3.0986 -11.3888 -0.7753 O 0 0 0 0 0 0 4.9026 -10.5137 0.2889 O 0 0 0 0 0 0 5.5705 -11.7630 0.3022 C 0 0 0 0 0 0 1.5709 4.0623 0.5912 H 0 0 0 0 0 0 2.5488 3.7470 -0.8418 H 0 0 0 0 0 0 0.8067 3.9728 -1.0033 H 0 0 0 0 0 0 3.2248 1.4832 -1.1076 H 0 0 0 0 0 0 -0.9009 -0.1781 1.1121 H 0 0 0 0 0 0 -1.6551 2.1257 1.1939 H 0 0 0 0 0 0 -0.6797 3.4217 0.6499 H 0 0 0 0 0 0 3.1088 -4.3735 -0.5029 H 0 0 0 0 0 0 3.7750 -5.8889 0.9137 H 0 0 0 0 0 0 4.7818 -8.1219 0.8191 H 0 0 0 0 0 0 1.2555 -9.6327 -1.1792 H 0 0 0 0 0 0 0.2484 -7.3764 -1.0898 H 0 0 0 0 0 0 5.7299 -12.1292 -0.7129 H 0 0 0 0 0 0 6.5424 -11.6603 0.7844 H 0 0 0 0 0 0 4.9928 -12.5063 0.8533 H 0 0 0 0 0 0 1 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 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00179064 > -16.1898 > 6.54483e-05 > 1 > ZINC00179064-127 $$$$ ZINC00179323 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1315 -5.3301 6.0773 C 0 0 0 0 0 0 0.7884 -3.9286 5.6161 C 0 0 0 0 0 0 1.7413 -3.1679 4.9051 C 0 0 0 0 0 0 1.4261 -1.8638 4.4745 C 0 0 0 0 0 0 0.1557 -1.3253 4.7576 C 0 0 0 0 0 0 -0.7978 -2.0769 5.4714 C 0 0 0 0 0 0 -0.4800 -3.3802 5.9023 C 0 0 0 0 0 0 -0.2782 0.3124 4.1648 S 0 0 0 0 0 0 0.5187 1.2880 4.9180 O 0 0 0 0 0 0 -1.7440 0.4177 4.0890 O 0 0 0 0 0 0 0.3012 0.3525 2.5507 N 0 0 2 0 0 0 -0.4967 -0.1951 1.4458 C 0 0 1 0 0 0 -1.4386 0.3554 1.4187 H 0 0 0 0 0 0 0.2255 0.0439 0.1000 C 0 0 0 0 0 0 0.4417 1.5148 -0.2182 C 0 0 0 0 0 0 -0.6357 2.3051 -0.6725 C 0 0 0 0 0 0 -0.4391 3.6682 -0.9672 C 0 0 0 0 0 0 0.8352 4.2465 -0.8112 C 0 0 0 0 0 0 1.9135 3.4608 -0.3610 C 0 0 0 0 0 0 1.7182 2.0976 -0.0662 C 0 0 0 0 0 0 -0.8395 -1.6791 1.6227 C 0 0 0 0 0 0 -0.0509 -2.5466 1.2492 O 0 0 0 0 0 0 -1.9916 -1.9691 2.2402 N 0 0 0 0 0 0 -2.3533 -3.2941 2.4806 N 0 0 0 0 0 0 1.6357 -5.2958 7.0434 H 0 0 0 0 0 0 0.2338 -5.9405 6.1802 H 0 0 0 0 0 0 1.7914 -5.8233 5.3628 H 0 0 0 0 0 0 2.7153 -3.5819 4.6857 H 0 0 0 0 0 0 2.1515 -1.2793 3.9301 H 0 0 0 0 0 0 -1.7682 -1.6501 5.6800 H 0 0 0 0 0 0 -1.2128 -3.9544 6.4516 H 0 0 0 0 0 0 1.3023 0.1935 2.4845 H 0 0 0 0 0 0 -0.3531 -0.3959 -0.7144 H 0 0 0 0 0 0 1.1866 -0.4727 0.0869 H 0 0 0 0 0 0 -1.6179 1.8722 -0.7942 H 0 0 0 0 0 0 -1.2667 4.2716 -1.3111 H 0 0 0 0 0 0 0.9851 5.2928 -1.0347 H 0 0 0 0 0 0 2.8907 3.9053 -0.2396 H 0 0 0 0 0 0 2.5528 1.5057 0.2801 H 0 0 0 0 0 0 -2.5713 -1.2236 2.6112 H 0 0 0 0 0 0 -1.8870 -3.8739 1.7817 H 0 0 0 0 0 0 -1.9870 -3.5774 3.3882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00179323 > 12_S_11_21_14_13 > -21.7406 > 6.76124e-05 > 1 > 11_S_8_12_32 > 12_S_11_21_14_13 > 11_S_8_12_32 > 12_S_11_21_14_13 > ZINC00179323-128 $$$$ ZINC00181056 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.6584 -4.2709 -2.7774 C 0 0 0 0 0 0 -8.5268 -3.2194 -2.0531 C 0 0 0 0 0 0 -8.7740 -2.0069 -3.0019 C 0 0 0 0 0 0 -7.9316 -0.7651 -2.7210 C 0 0 0 0 0 0 -8.1617 0.3927 -3.4948 C 0 0 0 0 0 0 -7.4743 1.5869 -3.2130 C 0 0 0 0 0 0 -6.5690 1.6348 -2.1387 C 0 0 0 0 0 0 -6.3328 0.4818 -1.3663 C 0 0 0 0 0 0 -6.9749 -0.7427 -1.6718 C 0 0 0 0 0 0 -6.7502 -2.0010 -0.8691 C 0 0 0 0 0 0 -5.6588 -2.3577 -0.2641 N 0 0 0 0 0 0 -4.4395 -1.7065 -0.4605 C 0 0 0 0 0 0 -3.8471 -1.6136 -1.7430 C 0 0 0 0 0 0 -2.6037 -0.9718 -1.9059 C 0 0 0 0 0 0 -1.9423 -0.4413 -0.7829 C 0 0 0 0 0 0 -2.5122 -0.5440 0.5002 C 0 0 0 0 0 0 -3.7565 -1.1861 0.6597 C 0 0 0 0 0 0 -0.3757 0.3973 -1.0039 S 0 0 0 0 0 0 0.6105 -0.5392 -1.5565 O 0 0 0 0 0 0 -0.0893 1.1873 0.2007 O 0 0 0 0 0 0 -0.7177 1.5234 -2.2299 N 0 0 0 0 0 0 -7.8703 -2.8038 -0.8157 N 0 0 0 0 0 0 -9.8710 -3.8748 -1.6878 C 0 0 0 0 0 0 -7.4455 -5.1287 -2.1384 H 0 0 0 0 0 0 -8.1531 -4.6488 -3.6730 H 0 0 0 0 0 0 -6.7004 -3.8541 -3.0926 H 0 0 0 0 0 0 -8.6537 -2.2936 -4.0477 H 0 0 0 0 0 0 -9.8109 -1.6802 -2.9097 H 0 0 0 0 0 0 -8.8839 0.3730 -4.2982 H 0 0 0 0 0 0 -7.6596 2.4715 -3.8051 H 0 0 0 0 0 0 -6.0597 2.5572 -1.9007 H 0 0 0 0 0 0 -5.6523 0.5505 -0.5321 H 0 0 0 0 0 0 -4.3489 -2.0281 -2.6057 H 0 0 0 0 0 0 -2.1483 -0.8862 -2.8816 H 0 0 0 0 0 0 -1.9912 -0.1356 1.3538 H 0 0 0 0 0 0 -4.1911 -1.2743 1.6451 H 0 0 0 0 0 0 -1.2674 2.2794 -1.8288 H 0 0 0 0 0 0 0.1672 1.8740 -2.5890 H 0 0 0 0 0 0 -7.8466 -3.5335 -0.1215 H 0 0 0 0 0 0 -10.5177 -3.1825 -1.1461 H 0 0 0 0 0 0 -10.4117 -4.1936 -2.5801 H 0 0 0 0 0 0 -9.7355 -4.7556 -1.0590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00181056 > -1.39779 > 5.63357e-05 > 1 > ZINC00181056-129 $$$$ ZINC00182207 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -0.3635 -3.2351 8.0930 C 0 0 0 0 0 0 -1.7071 -2.9732 7.4271 C 0 0 0 0 0 0 -1.8812 -1.9945 6.7073 O 0 0 0 0 0 0 -2.6916 -3.9200 7.6848 N 0 0 0 0 0 0 -4.3401 -3.7989 7.2442 S 0 0 0 0 0 0 -4.8790 -2.5708 7.8470 O 0 0 0 0 0 0 -4.9359 -5.1048 7.5629 O 0 0 0 0 0 0 -4.2831 -3.6134 5.4614 C 0 0 0 0 0 0 -4.0722 -4.7471 4.6552 C 0 0 0 0 0 0 -4.0195 -4.6098 3.2538 C 0 0 0 0 0 0 -4.1713 -3.3340 2.6550 C 0 0 0 0 0 0 -4.3992 -2.2076 3.4764 C 0 0 0 0 0 0 -4.4538 -2.3445 4.8776 C 0 0 0 0 0 0 -4.1403 -3.1144 1.2525 N 0 0 0 0 0 0 -3.6524 -3.8880 0.2656 C 0 0 0 0 0 0 -3.1223 -4.9827 0.4401 O 0 0 0 0 0 0 -3.7696 -3.3432 -1.1647 C 0 0 0 0 0 0 -4.1095 -1.8814 -1.2222 C 0 0 0 0 0 0 -3.2447 -0.8158 -1.2004 C 0 0 0 0 0 0 -3.9093 0.4440 -1.2483 C 0 0 0 0 0 0 -5.2722 0.3213 -1.3112 C 0 0 0 0 0 0 -5.7688 -1.3469 -1.3229 S 0 0 0 0 0 0 0.0548 -4.1824 7.7535 H 0 0 0 0 0 0 0.3414 -2.4418 7.8428 H 0 0 0 0 0 0 -0.4733 -3.2630 9.1769 H 0 0 0 0 0 0 -2.5256 -4.7327 8.2693 H 0 0 0 0 0 0 -3.9580 -5.7172 5.1160 H 0 0 0 0 0 0 -3.8687 -5.4985 2.6593 H 0 0 0 0 0 0 -4.5233 -1.2261 3.0420 H 0 0 0 0 0 0 -4.6100 -1.4829 5.5108 H 0 0 0 0 0 0 -4.4774 -2.2184 0.9291 H 0 0 0 0 0 0 -4.5264 -3.9256 -1.6907 H 0 0 0 0 0 0 -2.8272 -3.5261 -1.6819 H 0 0 0 0 0 0 -2.1675 -0.8945 -1.1475 H 0 0 0 0 0 0 -3.3708 1.3814 -1.2376 H 0 0 0 0 0 0 -6.0150 1.1056 -1.3630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC00182207 > -36.3972 > 0.000105952 > 1 > ZINC00182207-130 $$$$ ZINC00182438 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.3495 3.6473 0.1823 C 0 0 0 0 0 0 1.2677 2.1387 0.0738 C 0 0 0 0 0 0 0.1596 1.4507 0.6076 C 0 0 0 0 0 0 0.0830 0.0479 0.5062 C 0 0 0 0 0 0 1.1168 -0.6836 -0.1173 C 0 0 0 0 0 0 2.2198 0.0136 -0.6644 C 0 0 0 0 0 0 2.2966 1.4168 -0.5640 C 0 0 0 0 0 0 1.0107 -2.1772 -0.2251 C 0 0 0 0 0 0 -0.0780 -2.7390 -0.3192 O 0 0 0 0 0 0 2.1679 -2.8420 -0.1402 N 0 0 0 0 0 0 2.2727 -4.2943 -0.1824 C 0 0 0 0 0 0 3.7368 -4.7453 -0.0824 C 0 0 0 0 0 0 3.8716 -6.2555 -0.1240 C 0 0 0 0 0 0 3.8366 -7.0020 1.0743 C 0 0 0 0 0 0 3.9569 -8.4057 1.0354 C 0 0 0 0 0 0 4.1071 -9.0587 -0.2025 C 0 0 0 0 0 0 4.1456 -8.3220 -1.4020 C 0 0 0 0 0 0 4.0253 -6.9182 -1.3617 C 0 0 0 0 0 0 4.2819 -10.8404 -0.2362 S 0 0 0 0 0 0 3.0989 -11.4619 0.3713 O 0 0 0 0 0 0 4.7614 -11.2424 -1.5650 O 0 0 0 0 0 0 5.5766 -11.1133 0.8300 N 0 0 0 0 0 0 1.8441 3.9313 1.1113 H 0 0 0 0 0 0 1.9127 4.0688 -0.6507 H 0 0 0 0 0 0 0.3540 4.0921 0.1728 H 0 0 0 0 0 0 -0.6388 1.9936 1.0931 H 0 0 0 0 0 0 -0.7744 -0.4729 0.9102 H 0 0 0 0 0 0 3.0080 -0.5175 -1.1772 H 0 0 0 0 0 0 3.1449 1.9374 -0.9851 H 0 0 0 0 0 0 3.0018 -2.2944 -0.0038 H 0 0 0 0 0 0 1.6898 -4.7206 0.6365 H 0 0 0 0 0 0 1.8275 -4.6609 -1.1094 H 0 0 0 0 0 0 4.3200 -4.3160 -0.8985 H 0 0 0 0 0 0 4.1827 -4.3762 0.8424 H 0 0 0 0 0 0 3.7144 -6.5048 2.0262 H 0 0 0 0 0 0 3.9309 -8.9912 1.9432 H 0 0 0 0 0 0 4.2633 -8.8377 -2.3443 H 0 0 0 0 0 0 4.0487 -6.3560 -2.2846 H 0 0 0 0 0 0 5.5824 -12.1025 1.0683 H 0 0 0 0 0 0 6.4408 -10.8533 0.3606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00182438 > -20.4779 > 7.35298e-05 > 1 > ZINC00182438-131 $$$$ ZINC00182687 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9048 3.7197 8.4654 C 0 0 0 0 0 0 2.1847 3.2812 9.5931 C 0 0 0 0 0 0 0.8970 2.7336 9.4372 C 0 0 0 0 0 0 0.3307 2.6247 8.1516 C 0 0 0 0 0 0 1.0476 3.0608 7.0179 C 0 0 0 0 0 0 2.3413 3.6120 7.1790 C 0 0 0 0 0 0 0.3790 2.9019 5.7793 N 0 0 0 0 0 0 0.7524 3.2312 4.5345 C 0 0 0 0 0 0 1.8591 3.6631 4.2207 O 0 0 0 0 0 0 -0.2685 2.9301 3.4743 C 0 0 0 0 0 0 -1.6573 3.0234 3.7402 C 0 0 0 0 0 0 -2.5999 2.7498 2.7277 C 0 0 0 0 0 0 -2.1634 2.3855 1.4391 C 0 0 0 0 0 0 -0.7841 2.3043 1.1672 C 0 0 0 0 0 0 0.1602 2.5861 2.1725 C 0 0 0 0 0 0 -0.2294 1.8359 -0.4736 S 0 0 0 0 0 0 1.0746 2.4639 -0.7298 O 0 0 0 0 0 0 -1.3498 1.9992 -1.4117 O 0 0 0 0 0 0 0.0493 0.1388 -0.3176 N 0 0 0 0 0 0 1.2295 -0.3713 0.3851 C 0 0 0 0 0 0 0.7250 -1.5806 1.1755 C 0 0 0 0 0 0 -0.4625 -2.0771 0.3545 C 0 0 0 0 0 0 -1.0750 -0.7917 -0.2050 C 0 0 0 0 0 0 -0.9212 2.0967 7.9906 O 0 0 0 0 0 0 3.8930 4.1410 8.5839 H 0 0 0 0 0 0 2.6213 3.3662 10.5779 H 0 0 0 0 0 0 0.3557 2.4025 10.3110 H 0 0 0 0 0 0 2.9211 3.9586 6.3371 H 0 0 0 0 0 0 -0.5356 2.4883 5.8822 H 0 0 0 0 0 0 -2.0140 3.3195 4.7170 H 0 0 0 0 0 0 -3.6576 2.8268 2.9363 H 0 0 0 0 0 0 -2.8755 2.1765 0.6536 H 0 0 0 0 0 0 1.2143 2.5383 1.9367 H 0 0 0 0 0 0 1.9775 -0.6601 -0.3545 H 0 0 0 0 0 0 1.6746 0.3876 1.0289 H 0 0 0 0 0 0 0.3858 -1.2606 2.1617 H 0 0 0 0 0 0 1.4929 -2.3422 1.3152 H 0 0 0 0 0 0 -1.1708 -2.6631 0.9409 H 0 0 0 0 0 0 -0.1081 -2.7022 -0.4665 H 0 0 0 0 0 0 -1.8156 -0.3851 0.4843 H 0 0 0 0 0 0 -1.5553 -0.9342 -1.1743 H 0 0 0 0 0 0 -1.3142 1.8310 8.8085 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00182687 > -7.29065 > 8.0716e-05 > 1 > ZINC00182687-132 $$$$ ZINC00183494 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.4560 6.2504 3.9078 C 0 0 0 0 0 0 -1.2112 7.7433 3.6294 C 0 0 0 0 0 0 -1.5044 8.6025 4.8685 C 0 0 0 0 0 0 0.2037 7.9972 3.0999 C 0 0 0 0 0 0 1.3065 7.5832 3.8817 C 0 0 0 0 0 0 2.6255 7.7634 3.4257 C 0 0 0 0 0 0 2.8587 8.3647 2.1769 C 0 0 0 0 0 0 1.7724 8.7892 1.3914 C 0 0 0 0 0 0 0.4471 8.6149 1.8431 C 0 0 0 0 0 0 -0.5607 9.0431 1.0655 N 0 0 0 0 0 0 -0.9645 8.4579 -0.4991 S 0 0 0 0 0 0 0.1387 8.8564 -1.3856 O 0 0 0 0 0 0 -2.3438 8.9122 -0.7246 O 0 0 0 0 0 0 -0.9486 6.6829 -0.2640 C 0 0 0 0 0 0 -2.1306 6.0202 0.1141 C 0 0 0 0 0 0 -2.1056 4.6327 0.3563 C 0 0 0 0 0 0 -0.8943 3.9076 0.2327 C 0 0 0 0 0 0 0.2792 4.5821 -0.1718 C 0 0 0 0 0 0 0.2551 5.9699 -0.4142 C 0 0 0 0 0 0 -0.8038 2.5090 0.4614 N 0 0 0 0 0 0 -1.5607 1.7467 1.2688 C 0 0 0 0 0 0 -2.4719 2.1704 1.9747 O 0 0 0 0 0 0 -1.2176 0.2639 1.3015 C 0 0 0 0 0 0 -0.8182 5.8704 4.7054 H 0 0 0 0 0 0 -2.4897 6.0703 4.2046 H 0 0 0 0 0 0 -1.2641 5.6486 3.0189 H 0 0 0 0 0 0 -1.9413 8.0257 2.8724 H 0 0 0 0 0 0 -0.8367 8.3591 5.6953 H 0 0 0 0 0 0 -1.3820 9.6631 4.6464 H 0 0 0 0 0 0 -2.5272 8.4554 5.2166 H 0 0 0 0 0 0 1.1451 7.1178 4.8427 H 0 0 0 0 0 0 3.4576 7.4408 4.0350 H 0 0 0 0 0 0 3.8690 8.5087 1.8227 H 0 0 0 0 0 0 1.9628 9.2624 0.4379 H 0 0 0 0 0 0 -1.3905 9.3143 1.5648 H 0 0 0 0 0 0 -3.0486 6.5791 0.2229 H 0 0 0 0 0 0 -3.0257 4.1422 0.6398 H 0 0 0 0 0 0 1.2121 4.0485 -0.2809 H 0 0 0 0 0 0 1.1536 6.4983 -0.6991 H 0 0 0 0 0 0 -0.0348 2.0375 0.0131 H 0 0 0 0 0 0 -1.9107 -0.2706 1.9522 H 0 0 0 0 0 0 -1.2879 -0.1694 0.3039 H 0 0 0 0 0 0 -0.2085 0.1121 1.6842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00183494 > -18.2577 > 9.55031e-05 > 1 > ZINC00183494-133 $$$$ ZINC00184122 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.8304 -1.3382 -0.9102 C 0 0 0 0 0 0 -4.6698 -0.3665 -0.7934 C 0 0 0 0 0 0 -3.5383 -0.7277 -0.0333 C 0 0 0 0 0 0 -2.4502 0.1568 0.0909 C 0 0 0 0 0 0 -2.4763 1.4144 -0.5544 C 0 0 0 0 0 0 -3.6181 1.7802 -1.2983 C 0 0 0 0 0 0 -4.7117 0.8979 -1.4271 C 0 0 0 0 0 0 -5.9190 1.3256 -2.2419 C 0 0 0 0 0 0 -1.3300 2.3761 -0.4272 C 0 0 0 0 0 0 -1.5291 3.5895 -0.4126 O 0 0 0 0 0 0 -0.1188 1.7942 -0.4262 N 0 0 0 0 0 0 1.1699 2.3795 -0.2995 C 0 0 0 0 0 0 2.2789 1.5743 -0.6434 C 0 0 0 0 0 0 3.5905 2.0754 -0.5261 C 0 0 0 0 0 0 3.7969 3.3847 -0.0533 C 0 0 0 0 0 0 2.7034 4.1969 0.2981 C 0 0 0 0 0 0 1.3918 3.6956 0.1796 C 0 0 0 0 0 0 5.4618 4.0298 0.1168 S 0 0 0 0 0 0 6.4155 3.0769 -0.4702 O 0 0 0 0 0 0 5.4697 5.4390 -0.3020 O 0 0 0 0 0 0 5.7218 4.0442 1.8079 N 0 0 0 0 0 0 5.6052 2.9469 2.6534 C 0 0 0 0 0 0 5.0580 1.8974 2.3281 O 0 0 0 0 0 0 6.2080 3.1273 4.0395 C 0 0 0 0 0 0 -6.0119 -1.5924 -1.9545 H 0 0 0 0 0 0 -5.6316 -2.2643 -0.3705 H 0 0 0 0 0 0 -6.7382 -0.8987 -0.4965 H 0 0 0 0 0 0 -3.5021 -1.6850 0.4666 H 0 0 0 0 0 0 -1.6061 -0.1360 0.6981 H 0 0 0 0 0 0 -3.6465 2.7509 -1.7744 H 0 0 0 0 0 0 -6.0805 0.6408 -3.0744 H 0 0 0 0 0 0 -6.8145 1.3361 -1.6204 H 0 0 0 0 0 0 -5.7872 2.3267 -2.6533 H 0 0 0 0 0 0 -0.1458 0.7986 -0.5732 H 0 0 0 0 0 0 2.1379 0.5648 -1.0014 H 0 0 0 0 0 0 4.4408 1.4597 -0.7813 H 0 0 0 0 0 0 2.8779 5.2006 0.6568 H 0 0 0 0 0 0 0.5741 4.3390 0.4688 H 0 0 0 0 0 0 6.2199 4.8832 2.0866 H 0 0 0 0 0 0 5.7381 3.9633 4.5570 H 0 0 0 0 0 0 6.0555 2.2276 4.6363 H 0 0 0 0 0 0 7.2800 3.3104 3.9685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00184122 > -30.3197 > 0.000112799 > 1 > ZINC00184122-134 $$$$ ZINC00184781 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.9184 4.9197 2.1121 C 0 0 0 0 0 0 2.2521 3.7792 1.3349 O 0 0 0 0 0 0 1.2353 3.1293 0.6648 C 0 0 0 0 0 0 -0.1212 3.5403 0.6625 C 0 0 0 0 0 0 -1.0984 2.8061 -0.0466 C 0 0 0 0 0 0 -0.7064 1.6602 -0.7794 C 0 0 0 0 0 0 0.6386 1.2485 -0.7831 C 0 0 0 0 0 0 1.5976 1.9808 -0.0635 C 0 0 0 0 0 0 2.9015 1.5931 -0.0605 O 0 0 0 0 0 0 -2.4344 3.2945 -0.0196 N 0 0 0 0 0 0 -3.5799 2.6254 -0.2310 C 0 0 0 0 0 0 -3.6492 1.4200 -0.4667 O 0 0 0 0 0 0 -4.8598 3.4595 -0.1403 C 0 0 0 0 0 0 -6.0428 2.6030 -0.2412 N 0 0 0 0 0 0 -6.7078 2.3823 -1.3991 C 0 0 0 0 0 0 -6.4296 2.7924 -2.5257 O 0 0 0 0 0 0 -7.9026 1.5763 -1.0464 C 0 0 0 0 0 0 -8.9186 1.0496 -1.8609 C 0 0 0 0 0 0 -9.9441 0.3189 -1.2125 C 0 0 0 0 0 0 -9.9311 0.1393 0.1972 C 0 0 0 0 0 0 -8.8922 0.6864 0.9893 C 0 0 0 0 0 0 -7.8900 1.4027 0.3145 C 0 0 0 0 0 0 -6.6872 2.0974 0.8358 C 0 0 0 0 0 0 -6.3852 2.2118 2.0237 O 0 0 0 0 0 0 1.5074 5.7178 1.4924 H 0 0 0 0 0 0 1.2074 4.6708 2.9011 H 0 0 0 0 0 0 2.8187 5.3054 2.5904 H 0 0 0 0 0 0 -0.4288 4.4168 1.2101 H 0 0 0 0 0 0 -1.4182 1.0850 -1.3529 H 0 0 0 0 0 0 0.9345 0.3721 -1.3406 H 0 0 0 0 0 0 3.3939 2.1979 0.4778 H 0 0 0 0 0 0 -2.5415 4.2602 0.2443 H 0 0 0 0 0 0 -4.8692 4.0093 0.8023 H 0 0 0 0 0 0 -4.8568 4.2033 -0.9388 H 0 0 0 0 0 0 -8.9107 1.1978 -2.9318 H 0 0 0 0 0 0 -10.7465 -0.1078 -1.7976 H 0 0 0 0 0 0 -10.7238 -0.4224 0.6709 H 0 0 0 0 0 0 -8.8646 0.5612 2.0629 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 24 2 0 0 0 M END > ZINC00184781 > -14.3472 > 7.21368e-05 > 1 > ZINC00184781-135 $$$$ ZINC00188976 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.5571 2.0761 -0.3149 C 0 0 0 0 0 0 0.8065 1.7364 -0.2332 C 0 0 0 0 0 0 1.7505 2.6547 0.2659 C 0 0 0 0 0 0 1.3039 3.9318 0.6864 C 0 0 0 0 0 0 -0.0604 4.2724 0.6048 C 0 0 0 0 0 0 -1.0006 3.3482 0.1040 C 0 0 0 0 0 0 -2.4740 3.7258 0.0197 C 0 0 0 0 0 0 -3.3523 2.8244 0.9107 C 0 0 0 0 0 0 -4.8332 3.2326 0.8362 C 0 0 0 0 0 0 -5.3393 3.2320 -0.6154 C 0 0 0 0 0 0 -4.4687 4.1317 -1.5076 C 0 0 0 0 0 0 -2.9875 3.7239 -1.4343 C 0 0 0 0 0 0 3.0617 2.2369 0.3096 O 0 0 0 0 0 0 4.0428 3.1439 0.8102 C 0 0 0 0 0 0 5.4226 2.4814 0.7707 C 0 0 0 0 0 0 6.4034 3.1077 1.1635 O 0 0 0 0 0 0 5.4565 1.2283 0.2953 N 0 0 0 0 0 0 6.5289 0.3496 0.1250 C 0 0 0 0 0 0 7.8384 0.5906 0.4212 C 0 0 0 0 0 0 8.8208 -0.3563 0.2107 N 0 0 0 0 0 0 9.7909 -0.1787 0.4298 H 0 0 0 0 0 0 8.5217 -1.6050 -0.3148 C 0 0 0 0 0 0 9.3932 -2.4435 -0.5008 O 0 0 0 0 0 0 7.1915 -1.8514 -0.6162 N 0 0 0 0 0 0 6.9616 -2.7542 -0.9983 H 0 0 0 0 0 0 6.1460 -0.9503 -0.4332 C 0 0 0 0 0 0 4.9996 -1.2788 -0.7375 O 0 0 0 0 0 0 -1.2603 1.3533 -0.7016 H 0 0 0 0 0 0 1.1323 0.7588 -0.5575 H 0 0 0 0 0 0 1.9858 4.6716 1.0762 H 0 0 0 0 0 0 -0.3801 5.2515 0.9306 H 0 0 0 0 0 0 -2.5710 4.7456 0.3958 H 0 0 0 0 0 0 -3.2516 1.7819 0.6072 H 0 0 0 0 0 0 -3.0080 2.8777 1.9443 H 0 0 0 0 0 0 -4.9612 4.2261 1.2684 H 0 0 0 0 0 0 -5.4363 2.5544 1.4410 H 0 0 0 0 0 0 -6.3769 3.5668 -0.6484 H 0 0 0 0 0 0 -5.3327 2.2130 -1.0053 H 0 0 0 0 0 0 -4.5778 5.1716 -1.1967 H 0 0 0 0 0 0 -4.8171 4.0814 -2.5398 H 0 0 0 0 0 0 -2.3884 4.4058 -2.0392 H 0 0 0 0 0 0 -2.8654 2.7343 -1.8757 H 0 0 0 0 0 0 4.0752 4.0504 0.2039 H 0 0 0 0 0 0 3.8205 3.4223 1.8414 H 0 0 0 0 0 0 4.5610 0.8490 0.0105 H 0 0 0 0 0 0 8.1739 1.5282 0.8330 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 13 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 12 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00188976 > -49.4798 > 8.61964e-05 > 1 > ZINC00188976-136 $$$$ ZINC00191061 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.5995 5.4980 5.8914 C 0 0 0 0 0 0 3.2977 6.1417 5.4111 C 0 0 0 0 0 0 3.4293 6.4373 4.0283 O 0 0 0 0 0 0 2.3649 7.0240 3.3802 C 0 0 0 0 0 0 2.5293 7.3013 2.0095 C 0 0 0 0 0 0 1.4947 7.8960 1.2634 C 0 0 0 0 0 0 0.2685 8.2196 1.8810 C 0 0 0 0 0 0 0.1017 7.9589 3.2560 C 0 0 0 0 0 0 1.1374 7.3625 4.0011 C 0 0 0 0 0 0 -0.7423 8.7793 1.1940 N 0 0 0 0 0 0 -1.1897 8.5555 -0.4550 S 0 0 0 0 0 0 -0.1156 9.1591 -1.2572 O 0 0 0 0 0 0 -2.5744 9.0411 -0.5314 O 0 0 0 0 0 0 -1.1755 6.7744 -0.6519 C 0 0 0 0 0 0 -2.2362 6.0131 -0.1287 C 0 0 0 0 0 0 -2.2204 4.6100 -0.2572 C 0 0 0 0 0 0 -1.1370 3.9630 -0.9034 C 0 0 0 0 0 0 -0.0875 4.7427 -1.4392 C 0 0 0 0 0 0 -0.1025 6.1459 -1.3110 C 0 0 0 0 0 0 -1.0598 2.5549 -1.0824 N 0 0 0 0 0 0 -1.6752 1.5800 -0.3912 C 0 0 0 0 0 0 -2.4243 1.7635 0.5640 O 0 0 0 0 0 0 -1.3791 0.1566 -0.8429 C 0 0 0 0 0 0 5.4442 6.1712 5.7443 H 0 0 0 0 0 0 4.5462 5.2524 6.9520 H 0 0 0 0 0 0 4.8047 4.5783 5.3432 H 0 0 0 0 0 0 3.1082 7.0537 5.9794 H 0 0 0 0 0 0 2.4662 5.4548 5.5766 H 0 0 0 0 0 0 3.4643 7.0585 1.5267 H 0 0 0 0 0 0 1.6630 8.1104 0.2186 H 0 0 0 0 0 0 -0.8254 8.2038 3.7533 H 0 0 0 0 0 0 0.9638 7.1743 5.0491 H 0 0 0 0 0 0 -1.4944 9.1665 1.7391 H 0 0 0 0 0 0 -3.0571 6.5104 0.3668 H 0 0 0 0 0 0 -3.0534 4.0509 0.1430 H 0 0 0 0 0 0 0.7442 4.2735 -1.9444 H 0 0 0 0 0 0 0.7032 6.7441 -1.7112 H 0 0 0 0 0 0 -0.4166 2.2387 -1.7900 H 0 0 0 0 0 0 -1.6560 0.0192 -1.8881 H 0 0 0 0 0 0 -0.3201 -0.0714 -0.7232 H 0 0 0 0 0 0 -1.9486 -0.5562 -0.2454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 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 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 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00191061 > -21.7104 > 9.64927e-05 > 1 > ZINC00191061-137 $$$$ ZINC00192823 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.1763 1.2695 0.2021 C 0 0 0 0 0 0 -0.2948 0.9779 -0.1322 C 0 0 0 0 0 0 -0.5112 -0.4330 -0.4917 N 0 0 0 0 0 0 -0.5513 -1.4124 0.6059 C 0 0 0 0 0 0 -1.9943 -1.6219 1.0779 C 0 0 0 0 0 0 -0.4098 -0.9603 -2.1423 S 0 0 0 0 0 0 -0.9945 -2.3076 -2.2080 O 0 0 0 0 0 0 -0.9286 0.1277 -2.9847 O 0 0 0 0 0 0 1.3562 -1.1031 -2.4192 C 0 0 0 0 0 0 2.0145 -0.1732 -3.2476 C 0 0 0 0 0 0 3.4059 -0.2763 -3.4441 C 0 0 0 0 0 0 4.1318 -1.3107 -2.8182 C 0 0 0 0 0 0 3.4689 -2.2581 -2.0006 C 0 0 0 0 0 0 2.0761 -2.1412 -1.7994 C 0 0 0 0 0 0 4.2245 -3.3520 -1.3066 C 0 0 0 0 0 0 3.8796 -3.7255 -0.1875 O 0 0 0 0 0 0 5.2096 -3.9001 -2.0378 N 0 0 0 0 0 0 6.1285 -4.9305 -1.6932 C 0 0 0 0 0 0 6.8566 -5.5231 -2.7480 C 0 0 0 0 0 0 7.7968 -6.5381 -2.4859 C 0 0 0 0 0 0 8.0223 -6.9671 -1.1650 C 0 0 0 0 0 0 7.3095 -6.3796 -0.1047 C 0 0 0 0 0 0 6.3689 -5.3620 -0.3641 C 0 0 0 0 0 0 7.5389 -6.8012 1.1718 O 0 0 0 0 0 0 1.5326 0.6684 1.0382 H 0 0 0 0 0 0 1.8280 1.0779 -0.6490 H 0 0 0 0 0 0 1.3036 2.3167 0.4772 H 0 0 0 0 0 0 -0.6240 1.6158 -0.9536 H 0 0 0 0 0 0 -0.9288 1.2320 0.7178 H 0 0 0 0 0 0 -0.1412 -2.3636 0.2669 H 0 0 0 0 0 0 0.0742 -1.0841 1.4356 H 0 0 0 0 0 0 -2.0384 -2.3591 1.8796 H 0 0 0 0 0 0 -2.4310 -0.6958 1.4516 H 0 0 0 0 0 0 -2.6222 -1.9826 0.2619 H 0 0 0 0 0 0 1.4492 0.6183 -3.7185 H 0 0 0 0 0 0 3.9152 0.4442 -4.0685 H 0 0 0 0 0 0 5.2024 -1.3587 -2.9605 H 0 0 0 0 0 0 1.5529 -2.8491 -1.1732 H 0 0 0 0 0 0 5.2705 -3.5500 -2.9796 H 0 0 0 0 0 0 6.6986 -5.2110 -3.7703 H 0 0 0 0 0 0 8.3466 -6.9909 -3.2980 H 0 0 0 0 0 0 8.7430 -7.7468 -0.9633 H 0 0 0 0 0 0 5.8456 -4.9176 0.4681 H 0 0 0 0 0 0 6.9772 -6.3915 1.8121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00192823 > 0.231682 > 5.28051e-05 > 1 > ZINC00192823-138 $$$$ ZINC00192916 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.8456 -12.1466 -0.1639 C 0 0 0 0 0 0 -1.7971 -10.7320 -0.2243 O 0 0 0 0 0 0 -2.8523 -10.0194 0.2113 C 0 0 0 0 0 0 -3.8738 -10.5332 0.6705 O 0 0 0 0 0 0 -2.6560 -8.5456 0.0826 C 0 0 0 0 0 0 -3.6884 -7.6732 0.4943 C 0 0 0 0 0 0 -3.5354 -6.2770 0.3845 C 0 0 0 0 0 0 -2.3425 -5.7246 -0.1280 C 0 0 0 0 0 0 -1.3130 -6.5943 -0.5572 C 0 0 0 0 0 0 -1.4667 -7.9911 -0.4484 C 0 0 0 0 0 0 -2.2029 -4.2334 -0.2482 C 0 0 0 0 0 0 -3.1876 -3.5318 -0.4704 O 0 0 0 0 0 0 -0.9655 -3.7714 -0.0168 N 0 0 0 0 0 0 -0.4960 -2.4422 -0.0774 C 0 0 0 0 0 0 0.7981 -2.2497 0.2003 N 0 0 0 0 0 0 1.1004 -0.8915 0.0944 C 0 0 0 0 0 0 2.3594 -0.2873 0.3136 C 0 0 0 0 0 0 2.5365 1.1016 0.1729 C 0 0 0 0 0 0 1.4523 1.9186 -0.1925 C 0 0 0 0 0 0 0.1863 1.3470 -0.4178 C 0 0 0 0 0 0 0.0155 -0.0420 -0.2752 C 0 0 0 0 0 0 -1.4437 -1.0027 -0.4959 S 0 0 0 0 0 0 3.7363 1.6528 0.3851 N 0 0 0 0 0 0 -1.9701 -12.4873 0.8649 H 0 0 0 0 0 0 -2.6730 -12.5326 -0.7608 H 0 0 0 0 0 0 -0.9188 -12.5676 -0.5529 H 0 0 0 0 0 0 -4.6099 -8.0736 0.8945 H 0 0 0 0 0 0 -4.3396 -5.6246 0.6970 H 0 0 0 0 0 0 -0.4019 -6.2029 -0.9868 H 0 0 0 0 0 0 -0.6626 -8.6303 -0.7844 H 0 0 0 0 0 0 -0.2783 -4.4633 0.2284 H 0 0 0 0 0 0 3.1820 -0.9252 0.5923 H 0 0 0 0 0 0 1.5778 2.9868 -0.3041 H 0 0 0 0 0 0 -0.6525 1.9661 -0.6987 H 0 0 0 0 0 0 4.5357 1.1083 0.6744 H 0 0 0 0 0 0 3.8816 2.6495 0.3129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC00192916 > -15.3935 > 5.50719e-05 > 1 > ZINC00192916-139 $$$$ ZINC00195959 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 10.3859 8.9743 -0.0154 C 0 0 0 0 0 0 8.8938 9.2233 -0.0242 C 0 0 0 0 0 0 8.3986 10.5565 -0.0377 C 0 0 0 0 0 0 7.0425 10.7908 -0.0458 C 0 0 0 0 0 0 6.2159 9.7142 -0.0406 N 0 0 0 0 0 0 6.7349 8.4129 -0.0273 C 0 0 0 0 0 0 8.0570 8.1869 -0.0194 N 0 0 0 0 0 0 5.7259 7.5468 -0.0246 N 0 0 0 0 0 0 4.6338 8.3741 -0.0365 C 0 0 0 0 0 0 4.8595 9.6840 -0.0465 N 0 0 0 0 0 0 3.2396 7.7959 -0.0381 C 0 0 0 0 0 0 2.2243 8.4937 -0.0485 O 0 0 0 0 0 0 3.2310 6.4568 -0.0269 N 0 0 0 0 0 0 2.1223 5.6758 -0.0254 N 0 0 0 0 0 0 2.2991 4.4025 -0.0139 C 0 0 0 0 0 0 1.1854 3.4294 -0.0108 C 0 0 0 0 0 0 1.5290 2.0578 0.0023 C 0 0 0 0 0 0 0.5346 1.0607 0.0061 C 0 0 0 0 0 0 -0.8234 1.4246 -0.0032 C 0 0 0 0 0 0 -1.1826 2.7844 -0.0162 C 0 0 0 0 0 0 -0.1935 3.7874 -0.0201 C 0 0 0 0 0 0 -0.6180 5.0860 -0.0329 O 0 0 0 0 0 0 6.4364 12.1814 -0.0602 C 0 0 0 0 0 0 10.8485 9.4070 -0.9023 H 0 0 0 0 0 0 10.8404 9.4219 0.8684 H 0 0 0 0 0 0 10.6041 7.9057 -0.0054 H 0 0 0 0 0 0 9.0911 11.3935 -0.0415 H 0 0 0 0 0 0 4.1448 6.0187 -0.0190 H 0 0 0 0 0 0 3.3138 4.0000 -0.0059 H 0 0 0 0 0 0 2.5663 1.7555 0.0095 H 0 0 0 0 0 0 0.8136 0.0166 0.0161 H 0 0 0 0 0 0 -1.5910 0.6643 -0.0003 H 0 0 0 0 0 0 -2.2262 3.0643 -0.0233 H 0 0 0 0 0 0 0.1139 5.6956 -0.0347 H 0 0 0 0 0 0 5.8058 12.3246 0.8178 H 0 0 0 0 0 0 7.2039 12.9546 -0.0632 H 0 0 0 0 0 0 5.8138 12.3098 -0.9463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 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 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00195959 > 15.4677 > 9.33695e-05 > 1 > ZINC00195959-140 $$$$ ZINC00199882 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.5873 1.7627 -0.1635 C 0 0 0 0 0 0 0.1507 1.2198 -0.1413 C 0 0 0 0 0 0 -0.6268 1.6167 -1.4050 C 0 0 0 0 0 0 -0.5858 1.6429 1.1224 C 0 0 0 0 0 0 -0.8277 3.0059 1.3937 C 0 0 0 0 0 0 -1.5097 3.3912 2.5642 C 0 0 0 0 0 0 -1.9625 2.4192 3.4861 C 0 0 0 0 0 0 -1.7173 1.0577 3.2086 C 0 0 0 0 0 0 -1.0357 0.6707 2.0388 C 0 0 0 0 0 0 -2.6813 2.7677 4.7247 C 0 0 0 0 0 0 -3.0064 4.0081 5.1414 C 0 0 0 0 0 0 -3.7194 4.1996 6.3932 C 0 0 0 0 0 0 -4.0657 3.2935 7.1484 O 0 0 0 0 0 0 -3.9631 5.5039 6.6117 N 0 0 0 0 0 0 -4.6249 6.1323 7.7031 C 0 0 0 0 0 0 -5.0419 7.4696 7.5161 C 0 0 0 0 0 0 -5.6910 8.1684 8.5534 C 0 0 0 0 0 0 -5.9222 7.5313 9.7856 C 0 0 0 0 0 0 -5.5029 6.2045 9.9933 C 0 0 0 0 0 0 -4.8519 5.5069 8.9559 C 0 0 0 0 0 0 -6.7359 8.4410 11.0959 S 0 0 0 0 0 0 -7.9068 9.1410 10.5534 O 0 0 0 0 0 0 -6.8367 7.5803 12.2814 O 0 0 0 0 0 0 -5.5914 9.6354 11.4810 N 0 0 0 0 0 0 1.6077 2.8524 -0.1808 H 0 0 0 0 0 0 2.1401 1.4350 0.7176 H 0 0 0 0 0 0 2.1280 1.4081 -1.0413 H 0 0 0 0 0 0 0.2196 0.1308 -0.1360 H 0 0 0 0 0 0 -1.6289 1.1865 -1.3957 H 0 0 0 0 0 0 -0.7317 2.6981 -1.4924 H 0 0 0 0 0 0 -0.1243 1.2596 -2.3041 H 0 0 0 0 0 0 -0.4901 3.7641 0.7026 H 0 0 0 0 0 0 -1.6742 4.4430 2.7343 H 0 0 0 0 0 0 -2.0535 0.2955 3.8968 H 0 0 0 0 0 0 -0.8617 -0.3788 1.8515 H 0 0 0 0 0 0 -2.9657 1.9275 5.3453 H 0 0 0 0 0 0 -2.7370 4.8647 4.5453 H 0 0 0 0 0 0 -3.6722 6.1180 5.8699 H 0 0 0 0 0 0 -4.8757 7.9722 6.5744 H 0 0 0 0 0 0 -6.0184 9.1891 8.4172 H 0 0 0 0 0 0 -5.6808 5.7257 10.9454 H 0 0 0 0 0 0 -4.5329 4.4939 9.1513 H 0 0 0 0 0 0 -4.8422 9.2030 12.0165 H 0 0 0 0 0 0 -6.0589 10.3490 12.0356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00199882 > -23.3961 > 5.89127e-05 > 1 > ZINC00199882-141 $$$$ ZINC00200529 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.1672 3.6490 -1.9965 C 0 0 0 0 0 0 0.4246 3.9737 -0.5172 C 0 0 0 0 0 0 0.7549 2.7355 0.3370 C 0 0 1 0 0 0 1.6598 2.2782 -0.0708 H 0 0 0 0 0 0 1.0305 3.1154 1.7996 C 0 0 0 0 0 0 -0.3382 1.7713 0.2652 N 0 0 0 0 0 0 -0.2032 0.4394 0.3076 C 0 0 0 0 0 0 0.8741 -0.1269 0.4768 O 0 0 0 0 0 0 -1.4845 -0.3384 0.2108 C 0 0 0 0 0 0 -2.5517 0.1053 -0.6040 C 0 0 0 0 0 0 -3.7408 -0.6454 -0.6928 C 0 0 0 0 0 0 -3.8820 -1.8503 0.0270 C 0 0 0 0 0 0 -2.8061 -2.3088 0.8175 C 0 0 0 0 0 0 -1.6174 -1.5590 0.9059 C 0 0 0 0 0 0 -5.0330 -2.5377 -0.0763 N 0 0 0 0 0 0 -5.7532 -3.6474 1.0268 S 0 0 0 0 0 0 -7.1507 -3.7568 0.5849 O 0 0 0 0 0 0 -4.8640 -4.8160 1.0879 O 0 0 0 0 0 0 -5.7623 -2.8516 2.6214 C 0 0 0 0 0 0 -6.6690 -1.9217 3.0573 C 0 0 0 0 0 0 -6.4038 -1.4675 4.3848 C 0 0 0 0 0 0 -5.2983 -2.0616 4.9390 C 0 0 0 0 0 0 -4.5612 -3.1991 3.8379 S 0 0 0 0 0 0 1.0207 3.1338 -2.4386 H 0 0 0 0 0 0 -0.7089 3.0140 -2.1272 H 0 0 0 0 0 0 -0.0008 4.5611 -2.5696 H 0 0 0 0 0 0 -0.4416 4.4934 -0.1052 H 0 0 0 0 0 0 1.2544 4.6794 -0.4551 H 0 0 0 0 0 0 0.1602 3.5756 2.2682 H 0 0 0 0 0 0 1.3013 2.2375 2.3881 H 0 0 0 0 0 0 1.8593 3.8204 1.8717 H 0 0 0 0 0 0 -1.2743 2.1295 0.1742 H 0 0 0 0 0 0 -2.4631 1.0159 -1.1781 H 0 0 0 0 0 0 -4.5426 -0.2842 -1.3204 H 0 0 0 0 0 0 -2.8685 -3.2445 1.3538 H 0 0 0 0 0 0 -0.7984 -1.9257 1.5094 H 0 0 0 0 0 0 -5.6743 -2.2452 -0.7931 H 0 0 0 0 0 0 -7.5018 -1.5667 2.4680 H 0 0 0 0 0 0 -7.0260 -0.7343 4.8785 H 0 0 0 0 0 0 -4.8728 -1.9102 5.9214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 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 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 M END > ZINC00200529 > 3_R_6_2_5_4 > -15.8073 > 0.00010469 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00200529-142 $$$$ ZINC00200589 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.3345 5.7430 -2.5245 C 0 0 0 0 0 0 1.3713 6.0775 -1.6132 O 0 0 0 0 0 0 1.7972 5.1019 -0.7348 C 0 0 0 0 0 0 1.3007 3.7757 -0.7024 C 0 0 0 0 0 0 1.7944 2.8371 0.2330 C 0 0 0 0 0 0 2.7932 3.2404 1.1466 C 0 0 0 0 0 0 3.2963 4.5545 1.1207 C 0 0 0 0 0 0 2.7977 5.4742 0.1825 C 0 0 0 0 0 0 3.2719 6.7485 0.1452 O 0 0 0 0 0 0 1.2740 1.4619 0.2411 C 0 0 0 0 0 0 1.8788 0.2810 0.6164 C 0 0 0 0 0 0 0.9371 -0.7218 0.4341 N 0 0 0 0 0 0 1.0026 -2.0563 0.6662 C 0 0 0 0 0 0 -0.1109 -2.7897 0.3721 C 0 0 0 0 0 0 -1.2620 -2.2526 -0.1393 N 0 0 0 0 0 0 -1.3185 -0.9677 -0.3540 C 0 0 0 0 0 0 -0.2195 -0.1042 -0.0812 C 0 0 0 0 0 0 -0.0224 1.2066 -0.2068 N 0 0 0 0 0 0 3.1704 -0.0075 1.0849 N 0 0 0 0 0 0 4.0648 -0.7489 0.2027 C 0 0 0 0 0 0 5.3816 0.0058 -0.0065 C 0 0 0 0 0 0 5.5939 1.0855 0.5508 O 0 0 0 0 0 0 6.2192 -0.6285 -0.8305 O 0 0 0 0 0 0 7.4742 -0.0372 -1.1172 C 0 0 0 0 0 0 0.6405 4.9431 -3.2002 H 0 0 0 0 0 0 -0.5759 5.4460 -2.0018 H 0 0 0 0 0 0 0.0947 6.6145 -3.1336 H 0 0 0 0 0 0 0.5371 3.4506 -1.3916 H 0 0 0 0 0 0 3.1750 2.5492 1.8818 H 0 0 0 0 0 0 4.0617 4.8575 1.8200 H 0 0 0 0 0 0 2.8152 7.2132 -0.5432 H 0 0 0 0 0 0 1.9251 -2.4365 1.0868 H 0 0 0 0 0 0 -0.1333 -3.8629 0.5390 H 0 0 0 0 0 0 -2.2278 -0.5318 -0.7534 H 0 0 0 0 0 0 3.6907 0.8246 1.3540 H 0 0 0 0 0 0 4.2876 -1.7223 0.6405 H 0 0 0 0 0 0 3.6035 -0.9238 -0.7703 H 0 0 0 0 0 0 7.3457 0.9396 -1.5858 H 0 0 0 0 0 0 8.0616 0.0892 -0.2067 H 0 0 0 0 0 0 8.0376 -0.6719 -1.8010 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 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 1 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 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00200589 > -3.46868 > 0.000144791 > 1 > ZINC00200589-143 $$$$ ZINC00200589 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.7257 5.3550 -2.8611 C 0 0 0 0 0 0 2.0424 5.8523 -1.5693 O 0 0 0 0 0 0 2.0778 4.9621 -0.5169 C 0 0 0 0 0 0 1.6473 3.6140 -0.5893 C 0 0 0 0 0 0 1.7291 2.7751 0.5451 C 0 0 0 0 0 0 2.2440 3.2835 1.7558 C 0 0 0 0 0 0 2.6629 4.6238 1.8370 C 0 0 0 0 0 0 2.5753 5.4530 0.7056 C 0 0 0 0 0 0 2.9775 6.7494 0.7778 O 0 0 0 0 0 0 1.2866 1.3852 0.4751 C 0 0 0 0 0 0 1.9096 0.1995 0.8206 C 0 0 0 0 0 0 0.9429 -0.7443 0.5610 N 0 0 0 0 0 0 1.0551 -2.0929 0.7839 C 0 0 0 0 0 0 -0.0443 -2.8547 0.4602 C 0 0 0 0 0 0 -1.2050 -2.3188 -0.0599 N 0 0 0 0 0 0 -1.2674 -1.0276 -0.2412 C 0 0 0 0 0 0 -0.1741 -0.2306 0.0797 C 0 0 0 0 0 0 3.1789 -0.1175 1.3087 N 0 0 0 0 0 0 4.1222 -0.7487 0.3834 C 0 0 0 0 0 0 4.8385 0.2626 -0.5215 C 0 0 0 0 0 0 4.4980 1.4466 -0.5510 O 0 0 0 0 0 0 5.8142 -0.2910 -1.2404 O 0 0 0 0 0 0 6.5865 0.5282 -2.1025 C 0 0 0 0 0 0 2.4064 4.5565 -3.1603 H 0 0 0 0 0 0 0.6983 4.9925 -2.9075 H 0 0 0 0 0 0 1.8230 6.1600 -3.5898 H 0 0 0 0 0 0 1.2722 3.2055 -1.5142 H 0 0 0 0 0 0 2.3157 2.6541 2.6316 H 0 0 0 0 0 0 3.0543 5.0203 2.7635 H 0 0 0 0 0 0 2.8784 7.1655 -0.0685 H 0 0 0 0 0 0 1.9873 -2.4458 1.2217 H 0 0 0 0 0 0 -0.0509 -3.9329 0.6099 H 0 0 0 0 0 0 -2.1688 -0.5675 -0.6356 H 0 0 0 0 0 0 3.6348 0.7307 1.6345 H 0 0 0 0 0 0 4.8769 -1.2884 0.9576 H 0 0 0 0 0 0 3.6212 -1.4808 -0.2501 H 0 0 0 0 0 0 5.9585 0.9978 -2.8607 H 0 0 0 0 0 0 7.0970 1.3118 -1.5407 H 0 0 0 0 0 0 7.3413 -0.0725 -2.6099 H 0 0 0 0 0 0 0.0002 1.0931 0.0068 N 0 3 0 0 0 0 -0.6694 1.7921 -0.2883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 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 16 17 1 0 0 0 16 33 1 0 0 0 17 40 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00200589 > 21.2984 > 9.33574e-05 > 1 > ZINC00200589-144 $$$$ ZINC00200590 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.3494 5.5441 -5.3250 C 0 0 0 0 0 0 5.4571 5.5162 -4.0813 C 0 0 0 0 0 0 5.7908 4.3869 -3.2936 O 0 0 0 0 0 0 5.1217 4.1676 -2.1574 C 0 0 0 0 0 0 4.2164 4.8717 -1.7019 O 0 0 0 0 0 0 5.5891 2.9050 -1.4262 C 0 0 0 0 0 0 4.8035 2.6776 -0.2186 N 0 0 0 0 0 0 4.1588 1.4376 -0.0841 C 0 0 0 0 0 0 2.8298 1.0748 -0.1437 C 0 0 0 0 0 0 2.7107 -0.3070 0.0047 N 0 0 0 0 0 0 3.9429 -0.7817 0.1747 C 0 0 0 0 0 0 4.8782 0.2709 0.1320 N 0 0 0 0 0 0 6.2095 0.0632 0.2848 C 0 0 0 0 0 0 6.6146 -1.2261 0.4803 C 0 0 0 0 0 0 5.7586 -2.2940 0.5234 N 0 0 0 0 0 0 4.4794 -2.0845 0.3804 C 0 0 0 0 0 0 1.6285 1.8980 -0.3511 C 0 0 0 0 0 0 0.4850 1.3456 -0.9714 C 0 0 0 0 0 0 -0.6634 2.1312 -1.1919 C 0 0 0 0 0 0 -0.6810 3.4799 -0.7934 C 0 0 0 0 0 0 0.4493 4.0411 -0.1687 C 0 0 0 0 0 0 1.5952 3.2519 0.0522 C 0 0 0 0 0 0 -1.7952 4.2328 -1.0143 O 0 0 0 0 0 0 7.4025 5.6082 -5.0506 H 0 0 0 0 0 0 6.2117 4.6452 -5.9262 H 0 0 0 0 0 0 6.1139 6.4045 -5.9513 H 0 0 0 0 0 0 4.4066 5.4677 -4.3728 H 0 0 0 0 0 0 5.5941 6.4285 -3.4986 H 0 0 0 0 0 0 6.6404 3.0243 -1.1627 H 0 0 0 0 0 0 5.5161 2.0578 -2.1097 H 0 0 0 0 0 0 4.1562 3.4609 -0.1739 H 0 0 0 0 0 0 6.8481 0.9372 0.2602 H 0 0 0 0 0 0 7.6649 -1.4670 0.6172 H 0 0 0 0 0 0 3.7925 -2.9230 0.4178 H 0 0 0 0 0 0 0.4893 0.3114 -1.2837 H 0 0 0 0 0 0 -1.5304 1.6976 -1.6685 H 0 0 0 0 0 0 0.4519 5.0739 0.1465 H 0 0 0 0 0 0 2.4477 3.6941 0.5435 H 0 0 0 0 0 0 -1.7144 5.1253 -0.7165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 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 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00200590 > 2.03411 > 8.39172e-05 > 1 > ZINC00200590-145 $$$$ ZINC00200590 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.0192 5.3756 -5.3550 C 0 0 0 0 0 0 5.1245 5.2531 -4.1189 C 0 0 0 0 0 0 5.6776 4.2912 -3.2356 O 0 0 0 0 0 0 5.0539 4.0298 -2.0861 C 0 0 0 0 0 0 3.9991 4.5342 -1.6955 O 0 0 0 0 0 0 5.7813 2.9844 -1.2356 C 0 0 0 0 0 0 5.0271 2.6780 -0.0227 N 0 0 0 0 0 0 4.2917 1.4921 -0.0104 C 0 0 0 0 0 0 2.9509 1.1814 -0.1634 C 0 0 0 0 0 0 4.0156 -0.7388 0.1448 C 0 0 0 0 0 0 4.8759 0.2611 0.1787 N 0 0 0 0 0 0 6.2087 0.0317 0.4072 C 0 0 0 0 0 0 6.5768 -1.2828 0.5811 C 0 0 0 0 0 0 5.6778 -2.3292 0.5324 N 0 0 0 0 0 0 4.4185 -2.0579 0.3213 C 0 0 0 0 0 0 1.7655 2.0136 -0.3821 C 0 0 0 0 0 0 0.7305 1.5809 -1.2422 C 0 0 0 0 0 0 -0.4085 2.3839 -1.4439 C 0 0 0 0 0 0 -0.5234 3.6243 -0.7913 C 0 0 0 0 0 0 0.5027 4.0646 0.0663 C 0 0 0 0 0 0 1.6413 3.2602 0.2701 C 0 0 0 0 0 0 -1.6323 4.3859 -1.0006 O 0 0 0 0 0 0 7.0261 5.6926 -5.0820 H 0 0 0 0 0 0 6.0963 4.4245 -5.8821 H 0 0 0 0 0 0 5.6171 6.1110 -6.0522 H 0 0 0 0 0 0 4.1171 4.9533 -4.4121 H 0 0 0 0 0 0 5.0457 6.2179 -3.6153 H 0 0 0 0 0 0 6.7607 3.3815 -0.9654 H 0 0 0 0 0 0 5.9475 2.0913 -1.8394 H 0 0 0 0 0 0 4.4093 3.4821 0.0833 H 0 0 0 0 0 0 6.8584 0.9040 0.4550 H 0 0 0 0 0 0 7.6112 -1.5610 0.7747 H 0 0 0 0 0 0 3.6797 -2.8533 0.2861 H 0 0 0 0 0 0 0.8014 0.6442 -1.7741 H 0 0 0 0 0 0 -1.1967 2.0557 -2.1074 H 0 0 0 0 0 0 0.4275 5.0173 0.5709 H 0 0 0 0 0 0 2.4183 3.6125 0.9329 H 0 0 0 0 0 0 -1.6267 5.2260 -0.5665 H 0 0 0 0 0 0 2.8070 -0.2091 -0.0670 N 0 3 0 0 0 0 1.9195 -0.6923 -0.1204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 11 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 39 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00200590 > 23.8946 > 0.000115425 > 1 > ZINC00200590-146 $$$$ ZINC00200627 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4768 2.4609 2.2207 C 0 0 0 0 0 0 0.1934 2.5050 0.9699 O 0 0 0 0 0 0 0.7783 1.3479 0.5044 C 0 0 0 0 0 0 1.4524 1.4250 -0.7294 C 0 0 0 0 0 0 2.0809 0.2940 -1.2845 C 0 0 0 0 0 0 2.0491 -0.9443 -0.6020 C 0 0 0 0 0 0 1.3656 -1.0285 0.6281 C 0 0 0 0 0 0 0.7384 0.1045 1.1813 C 0 0 0 0 0 0 2.6392 -2.1378 -1.0962 N 0 0 0 0 0 0 3.5835 -2.3016 -2.0385 C 0 0 0 0 0 0 4.1242 -1.3893 -2.6574 O 0 0 0 0 0 0 3.9866 -3.7483 -2.3395 C 0 0 0 0 0 0 4.6474 -4.4693 -1.1347 C 0 0 0 0 0 0 3.9671 -5.7366 -0.7715 N 0 0 0 0 0 0 4.5177 -6.9142 -1.2057 C 0 0 0 0 0 0 5.5303 -7.0002 -1.9034 O 0 0 0 0 0 0 3.7959 -8.1168 -0.7749 C 0 0 0 0 0 0 2.6781 -8.0795 -0.0199 C 0 0 0 0 0 0 2.1188 -9.3478 0.2982 C 0 0 0 0 0 0 2.8713 -10.3588 -0.2561 C 0 0 0 0 0 0 4.2541 -9.7489 -1.1605 S 0 0 0 0 0 0 2.2053 -6.8087 0.3546 N 0 0 0 0 0 0 1.3648 -6.7418 0.9088 H 0 0 0 0 0 0 2.8152 -5.6586 -0.0169 C 0 0 0 0 0 0 2.3112 -4.5845 0.3149 O 0 0 0 0 0 0 0.2023 2.1815 3.0273 H 0 0 0 0 0 0 -0.8727 3.4498 2.4513 H 0 0 0 0 0 0 -1.3177 1.7664 2.1978 H 0 0 0 0 0 0 1.4869 2.3655 -1.2590 H 0 0 0 0 0 0 2.5754 0.4012 -2.2380 H 0 0 0 0 0 0 1.3218 -1.9670 1.1622 H 0 0 0 0 0 0 0.2322 -0.0078 2.1272 H 0 0 0 0 0 0 2.3716 -2.9875 -0.6083 H 0 0 0 0 0 0 3.0999 -4.2785 -2.6884 H 0 0 0 0 0 0 4.6771 -3.7466 -3.1846 H 0 0 0 0 0 0 5.7032 -4.6277 -1.3623 H 0 0 0 0 0 0 4.6846 -3.8194 -0.2572 H 0 0 0 0 0 0 1.2261 -9.4801 0.8933 H 0 0 0 0 0 0 2.7051 -11.4255 -0.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00200627 > 1.48465 > 0.000155427 > 1 > ZINC00200627-147 $$$$ ZINC00200632 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0773 -4.3982 -0.7100 C 0 0 0 0 0 0 -0.1301 -2.8780 -0.8708 C 0 0 0 0 0 0 0.8982 -2.3090 -0.0739 O 0 0 0 0 0 0 1.0473 -0.9393 -0.0770 C 0 0 0 0 0 0 2.0905 -0.4101 0.7063 C 0 0 0 0 0 0 2.3207 0.9774 0.7656 C 0 0 0 0 0 0 1.5056 1.8675 0.0279 C 0 0 0 0 0 0 0.4513 1.3422 -0.7476 C 0 0 0 0 0 0 0.2241 -0.0466 -0.8057 C 0 0 0 0 0 0 1.6587 3.2804 0.0533 N 0 0 0 0 0 0 2.7393 4.0099 0.3785 C 0 0 0 0 0 0 3.8291 3.5361 0.6984 O 0 0 0 0 0 0 2.5548 5.5303 0.3127 C 0 0 0 0 0 0 3.8553 6.2259 0.3847 N 0 0 0 0 0 0 4.5019 6.4716 -0.7931 C 0 0 0 0 0 0 4.0753 6.1443 -1.9041 O 0 0 0 0 0 0 5.7724 7.1901 -0.6477 C 0 0 0 0 0 0 6.2529 7.6055 0.5432 C 0 0 0 0 0 0 7.4999 8.2871 0.4882 C 0 0 0 0 0 0 7.9462 8.3721 -0.8117 C 0 0 0 0 0 0 6.8366 7.6184 -1.9536 S 0 0 0 0 0 0 5.4712 7.3228 1.6787 N 0 0 0 0 0 0 5.7908 7.6235 2.5868 H 0 0 0 0 0 0 4.2894 6.6642 1.6148 C 0 0 0 0 0 0 3.6475 6.4995 2.6507 O 0 0 0 0 0 0 -0.8514 -4.8819 -1.3057 H 0 0 0 0 0 0 0.8880 -4.7901 -1.0309 H 0 0 0 0 0 0 -0.2255 -4.6850 0.3312 H 0 0 0 0 0 0 -1.1065 -2.5093 -0.5526 H 0 0 0 0 0 0 0.0114 -2.6150 -1.9203 H 0 0 0 0 0 0 2.7229 -1.0787 1.2715 H 0 0 0 0 0 0 3.1252 1.3349 1.3907 H 0 0 0 0 0 0 -0.1915 1.9988 -1.3148 H 0 0 0 0 0 0 -0.5899 -0.4021 -1.4178 H 0 0 0 0 0 0 0.8648 3.8086 -0.2692 H 0 0 0 0 0 0 2.0168 5.7887 -0.6010 H 0 0 0 0 0 0 1.8837 5.8297 1.1191 H 0 0 0 0 0 0 8.0103 8.6764 1.3578 H 0 0 0 0 0 0 8.8567 8.8272 -1.1756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00200632 > -48.9568 > 0.000137563 > 1 > ZINC00200632-148 $$$$ ZINC00201168 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.4749 5.0672 -3.6335 C 0 0 0 0 0 0 1.8133 3.7057 -3.5079 C 0 0 0 0 0 0 1.7040 3.0642 -2.2581 C 0 0 0 0 0 0 1.2505 3.7874 -1.1361 C 0 0 0 0 0 0 0.9027 5.1478 -1.2604 C 0 0 0 0 0 0 1.0229 5.7890 -2.5118 C 0 0 0 0 0 0 0.4658 5.8339 -0.1564 O 0 0 0 0 0 0 -0.7900 6.3798 -0.2096 C 0 0 0 0 0 0 -1.9322 5.5542 -0.4147 C 0 0 0 0 0 0 -3.2341 6.1091 -0.4663 C 0 0 0 0 0 0 -3.3372 7.4999 -0.3015 C 0 0 0 0 0 0 -2.2392 8.2961 -0.0982 C 0 0 0 0 0 0 -0.9356 7.7778 -0.0406 C 0 0 0 0 0 0 -2.7219 9.6918 0.0339 C 0 0 0 0 0 0 -2.0063 10.6715 0.2416 O 0 0 0 0 0 0 -4.0706 9.6407 -0.0937 N 0 0 0 0 0 0 -4.5287 8.3837 -0.3019 C 0 0 0 0 0 0 -5.6919 8.0131 -0.4596 O 0 0 0 0 0 0 -4.9322 10.8233 -0.0931 C 0 0 0 0 0 0 -5.3432 11.1900 -1.5272 C 0 0 1 0 0 0 -5.9459 10.3945 -1.9692 H 0 0 0 0 0 0 -6.1074 12.5081 -1.6398 C 0 0 0 0 0 0 -5.7291 12.9661 -3.0308 C 0 0 0 0 0 0 -4.2654 12.5467 -3.1013 C 0 0 0 0 0 0 -4.1823 11.3466 -2.3393 O 0 0 0 0 0 0 2.0300 1.7693 -2.1396 N 0 0 0 0 0 0 1.5622 5.5581 -4.5913 H 0 0 0 0 0 0 2.1565 3.1639 -4.3772 H 0 0 0 0 0 0 1.1604 3.3095 -0.1721 H 0 0 0 0 0 0 0.7653 6.8336 -2.6103 H 0 0 0 0 0 0 -1.8033 4.4882 -0.5364 H 0 0 0 0 0 0 -4.1104 5.4964 -0.6253 H 0 0 0 0 0 0 -0.0832 8.4219 0.1223 H 0 0 0 0 0 0 -5.8186 10.6320 0.5137 H 0 0 0 0 0 0 -4.4157 11.6632 0.3750 H 0 0 0 0 0 0 -7.1826 12.3882 -1.5035 H 0 0 0 0 0 0 -5.7479 13.2291 -0.9041 H 0 0 0 0 0 0 -5.8741 14.0351 -3.1887 H 0 0 0 0 0 0 -6.3111 12.4250 -3.7781 H 0 0 0 0 0 0 -3.6296 13.3001 -2.6340 H 0 0 0 0 0 0 -3.9190 12.3975 -4.1243 H 0 0 0 0 0 0 2.4759 1.2749 -2.8987 H 0 0 0 0 0 0 2.0874 1.3295 -1.2324 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 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 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00201168 > 20_R_25_19_22_21 > 26.7162 > 7.59206e-05 > 1 > 20_R_25_19_22_21 > 20_R_25_19_22_21 > ZINC00201168-149 $$$$ ZINC00201361 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4546 1.0171 0.2982 C 0 0 0 0 0 0 -0.0653 1.0594 0.0802 C 0 0 0 0 0 0 -0.4360 1.8422 -1.1881 C 0 0 0 0 0 0 -0.7878 1.6062 1.3039 C 0 0 0 0 0 0 -0.5556 2.9265 1.7447 C 0 0 0 0 0 0 -1.2224 3.4260 2.8789 C 0 0 0 0 0 0 -2.1233 2.6084 3.5939 C 0 0 0 0 0 0 -2.3709 1.2959 3.1426 C 0 0 0 0 0 0 -1.7041 0.7963 2.0071 C 0 0 0 0 0 0 -2.7527 3.0534 4.6951 N 0 0 0 0 0 0 -2.1601 4.1030 5.9256 S 0 0 0 0 0 0 -2.0581 5.4363 5.3157 O 0 0 0 0 0 0 -3.0270 3.8456 7.0835 O 0 0 0 0 0 0 -0.5253 3.4600 6.2625 C 0 0 0 0 0 0 -0.3880 2.3129 7.0818 C 0 0 0 0 0 0 0.8911 1.7657 7.3353 C 0 0 0 0 0 0 2.0058 2.3927 6.7475 C 0 0 0 0 0 0 1.8576 3.5233 5.9448 C 0 0 0 0 0 0 0.5995 4.0874 5.6850 C 0 0 0 0 0 0 3.3839 4.0983 5.3335 S 0 0 0 0 0 0 4.2719 2.7733 6.1846 C 0 0 0 0 0 0 5.4870 2.6195 6.1374 O 0 0 0 0 0 0 3.3503 1.9968 6.8693 N 0 0 0 0 0 0 3.6687 1.2051 7.4056 H 0 0 0 0 0 0 1.8704 2.0141 0.4453 H 0 0 0 0 0 0 1.7063 0.4206 1.1757 H 0 0 0 0 0 0 1.9620 0.5719 -0.5579 H 0 0 0 0 0 0 -0.3966 0.0306 -0.0698 H 0 0 0 0 0 0 -1.5137 1.8265 -1.3546 H 0 0 0 0 0 0 -0.1262 2.8855 -1.1249 H 0 0 0 0 0 0 0.0387 1.4103 -2.0694 H 0 0 0 0 0 0 0.1324 3.5658 1.2110 H 0 0 0 0 0 0 -1.0411 4.4465 3.1831 H 0 0 0 0 0 0 -3.0643 0.6545 3.6668 H 0 0 0 0 0 0 -1.9006 -0.2143 1.6800 H 0 0 0 0 0 0 -3.5562 2.5271 4.9955 H 0 0 0 0 0 0 -1.2721 1.8603 7.5082 H 0 0 0 0 0 0 1.0021 0.8900 7.9584 H 0 0 0 0 0 0 0.4899 4.9615 5.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 M END > ZINC00201361 > -26.0056 > 6.89043e-05 > 1 > ZINC00201361-150 $$$$ ZINC00202207 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.5903 -2.1119 -0.3904 C 0 0 0 0 0 0 0.9178 -0.6467 -0.1907 C 0 0 0 0 0 0 2.0398 -0.2690 0.5735 C 0 0 0 0 0 0 2.3435 1.0932 0.7604 C 0 0 0 0 0 0 1.5325 2.0944 0.1809 C 0 0 0 0 0 0 0.4036 1.7100 -0.5735 C 0 0 0 0 0 0 0.0987 0.3479 -0.7613 C 0 0 0 0 0 0 1.7771 3.4090 0.3552 N 0 0 0 0 0 0 2.9035 4.1957 0.4098 C 0 0 0 0 0 0 2.6335 5.4852 0.4628 N 0 0 0 0 0 0 3.7369 6.2263 0.5130 C 0 0 0 0 0 0 4.9973 5.8034 0.5150 N 0 0 0 0 0 0 5.0691 4.4931 0.4471 C 0 0 0 0 0 0 4.0936 3.6126 0.4035 N 0 0 0 0 0 0 6.3273 3.9822 0.4378 N 0 0 0 0 0 0 3.5352 7.7237 0.5197 C 0 0 0 0 0 0 3.4390 8.3253 -1.1930 S 0 0 0 0 0 0 3.2485 10.0384 -0.8537 C 0 0 0 0 0 0 3.1503 10.5741 0.3693 N 0 0 0 0 0 0 3.0141 11.9331 0.1758 N 0 0 0 0 0 0 3.0424 12.0869 -1.1466 C 0 0 0 0 0 0 3.1855 10.9494 -1.8438 N 0 0 0 0 0 0 3.2537 10.7604 -3.2794 C 0 0 0 0 0 0 -0.0604 -2.4642 0.4102 H 0 0 0 0 0 0 0.0830 -2.2719 -1.3422 H 0 0 0 0 0 0 1.4975 -2.7169 -0.3879 H 0 0 0 0 0 0 2.6739 -1.0195 1.0222 H 0 0 0 0 0 0 3.2047 1.3605 1.3548 H 0 0 0 0 0 0 -0.2370 2.4551 -1.0219 H 0 0 0 0 0 0 -0.7670 0.0723 -1.3455 H 0 0 0 0 0 0 0.9630 3.9914 0.2641 H 0 0 0 0 0 0 6.4196 2.9950 0.6074 H 0 0 0 0 0 0 7.0752 4.6011 0.6998 H 0 0 0 0 0 0 2.6188 7.9728 1.0563 H 0 0 0 0 0 0 4.3627 8.2078 1.0401 H 0 0 0 0 0 0 2.9562 13.0565 -1.6155 H 0 0 0 0 0 0 2.4389 10.1118 -3.6027 H 0 0 0 0 0 0 3.1712 11.7191 -3.7918 H 0 0 0 0 0 0 4.2044 10.2957 -3.5430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00202207 > -224.378 > 0.000110704 > 1 > ZINC00202207-151 $$$$ ZINC00202450 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.5959 4.7914 4.9934 C 0 0 0 0 0 0 -1.5148 3.2931 4.7895 C 0 0 0 0 0 0 -1.5456 2.4167 5.8861 C 0 0 0 0 0 0 -1.4708 1.0367 5.6378 C 0 0 0 0 0 0 -1.3731 0.5221 4.3989 N 0 0 0 0 0 0 -1.3384 1.3470 3.3317 C 0 0 0 0 0 0 -1.4128 2.7477 3.4958 C 0 0 0 0 0 0 -1.2452 0.9061 1.9900 N 0 0 0 0 0 0 -1.0544 -0.3307 1.4953 C 0 0 0 0 0 0 -0.9057 -1.3517 2.1627 O 0 0 0 0 0 0 -1.0349 -0.4414 -0.0279 C 0 0 0 0 0 0 -0.2768 0.9886 -0.8654 S 0 0 0 0 0 0 -0.5162 0.5434 -2.6224 C 0 0 0 0 0 0 -1.1455 -0.5355 -2.9807 N 0 0 0 0 0 0 -1.2625 -0.8664 -4.3320 C 0 0 0 0 0 0 -1.9050 -1.8457 -4.7034 O 0 0 0 0 0 0 -0.5657 -0.0107 -5.2924 C 0 0 0 0 0 0 0.0735 1.1052 -4.8857 C 0 0 0 0 0 0 0.0520 1.4613 -3.5332 N 0 0 0 0 0 0 0.5648 2.7781 -3.1361 C 0 0 0 0 0 0 2.0579 2.7760 -2.8698 C 0 0 0 0 0 0 2.9291 3.6265 -3.4335 C 0 0 0 0 0 0 0.7367 1.8555 -5.8417 N 0 0 0 0 0 0 -0.9813 5.3158 4.2614 H 0 0 0 0 0 0 -2.6263 5.1305 4.8856 H 0 0 0 0 0 0 -1.2451 5.0697 5.9876 H 0 0 0 0 0 0 -1.6256 2.7803 6.8999 H 0 0 0 0 0 0 -1.4923 0.3288 6.4532 H 0 0 0 0 0 0 -1.3897 3.4069 2.6408 H 0 0 0 0 0 0 -1.3063 1.6278 1.2928 H 0 0 0 0 0 0 -2.0610 -0.5650 -0.3752 H 0 0 0 0 0 0 -0.4931 -1.3443 -0.3128 H 0 0 0 0 0 0 -0.5703 -0.3025 -6.3322 H 0 0 0 0 0 0 0.3385 3.5035 -3.9182 H 0 0 0 0 0 0 0.0446 3.1658 -2.2614 H 0 0 0 0 0 0 2.4173 2.0340 -2.1700 H 0 0 0 0 0 0 2.6078 4.3865 -4.1308 H 0 0 0 0 0 0 3.9831 3.5744 -3.2002 H 0 0 0 0 0 0 1.4278 2.5282 -5.5403 H 0 0 0 0 0 0 0.8861 1.4862 -6.7695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00202450 > -25.505 > 0.000136857 > 1 > ZINC00202450-152 $$$$ ZINC00204943 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 6.0296 1.5865 -0.0739 C 0 0 0 0 0 0 4.6489 0.9841 -0.0767 C 0 0 0 0 0 0 4.4504 -0.3708 0.0287 C 0 0 0 0 0 0 2.7610 -0.7696 0.0698 S 0 0 0 0 0 0 2.2866 0.9103 -0.0646 C 0 0 0 0 0 0 3.4074 1.7154 -0.1706 C 0 0 0 0 0 0 3.2924 3.2039 -0.3261 C 0 0 0 0 0 0 2.4026 3.8689 0.1945 O 0 0 0 0 0 0 4.1569 3.7671 -1.1604 N 0 0 0 0 0 0 0.9945 1.3432 -0.0513 N 0 0 0 0 0 0 -0.1576 0.6542 -0.1107 C 0 0 0 0 0 0 -0.2323 -0.5682 -0.2327 O 0 0 0 0 0 0 -1.3045 1.5482 -0.0331 C 0 0 0 0 0 0 -2.5467 1.0268 -0.0545 C 0 0 0 0 0 0 -3.7072 1.9011 0.0196 C 0 0 0 0 0 0 -5.0193 1.3851 0.0034 C 0 0 0 0 0 0 -6.1200 2.2604 0.0769 C 0 0 0 0 0 0 -5.9098 3.6498 0.1667 C 0 0 0 0 0 0 -4.5982 4.1643 0.1829 C 0 0 0 0 0 0 -3.4893 3.2914 0.1095 C 0 0 0 0 0 0 -2.0955 3.8328 0.1258 C 0 0 0 0 0 0 -1.8526 5.0368 0.1940 O 0 0 0 0 0 0 -1.0822 2.9103 0.0564 O 0 0 0 0 0 0 5.4744 -1.4549 0.1230 C 0 0 0 0 0 0 6.7498 0.9463 0.4358 H 0 0 0 0 0 0 6.3969 1.7423 -1.0880 H 0 0 0 0 0 0 6.0526 2.5434 0.4480 H 0 0 0 0 0 0 4.8300 3.1922 -1.6383 H 0 0 0 0 0 0 4.0794 4.7573 -1.3266 H 0 0 0 0 0 0 0.8828 2.3474 0.0308 H 0 0 0 0 0 0 -2.7119 -0.0405 -0.1260 H 0 0 0 0 0 0 -5.1865 0.3196 -0.0651 H 0 0 0 0 0 0 -7.1257 1.8656 0.0648 H 0 0 0 0 0 0 -6.7541 4.3221 0.2234 H 0 0 0 0 0 0 -4.4438 5.2323 0.2522 H 0 0 0 0 0 0 5.9904 -1.4179 1.0825 H 0 0 0 0 0 0 5.0148 -2.4395 0.0306 H 0 0 0 0 0 0 6.2173 -1.3611 -0.6691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC00204943 > -11.9356 > 9.63122e-05 > 1 > ZINC00204943-153 $$$$ ZINC00205662 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.0199 5.0311 -1.8361 C 0 0 0 0 0 0 0.6040 3.8274 -1.4149 C 0 0 0 0 0 0 0.1186 3.5357 -0.0077 C 0 0 0 0 0 0 -1.2015 2.8935 0.0177 N 0 0 0 0 0 0 -1.2866 1.4970 -0.0388 C 0 0 0 0 0 0 -2.4925 0.8975 0.0350 C 0 0 0 0 0 0 -3.7170 1.6867 0.1627 C 0 0 0 0 0 0 -4.8149 1.1441 0.2647 O 0 0 0 0 0 0 -3.5867 3.0756 0.1519 N 0 0 0 0 0 0 -2.4102 3.6244 0.0752 C 0 0 0 0 0 0 -2.1965 5.4396 0.0235 S 0 0 0 0 0 0 -3.9259 5.9971 0.0821 C 0 0 0 0 0 0 -4.1133 7.5144 0.0655 C 0 0 0 0 0 0 -3.1464 8.2611 -0.0756 O 0 0 0 0 0 0 -5.3813 7.9350 0.2262 N 0 0 0 0 0 0 -5.8996 9.2591 0.2555 C 0 0 0 0 0 0 -7.1932 9.4326 0.7943 C 0 0 0 0 0 0 -7.7842 10.7101 0.8429 C 0 0 0 0 0 0 -7.0892 11.8278 0.3451 C 0 0 0 0 0 0 -5.8041 11.6644 -0.2046 C 0 0 0 0 0 0 -5.2115 10.3876 -0.2539 C 0 0 0 0 0 0 -0.1748 0.6808 -0.1719 N 0 0 0 0 0 0 1.3562 5.1818 -2.8515 H 0 0 0 0 0 0 1.0261 5.8857 -1.1742 H 0 0 0 0 0 0 0.6060 2.9945 -2.1036 H 0 0 0 0 0 0 0.1402 4.4419 0.5969 H 0 0 0 0 0 0 0.8496 2.8879 0.4745 H 0 0 0 0 0 0 -2.5822 -0.1780 -0.0037 H 0 0 0 0 0 0 -4.4547 5.5708 -0.7706 H 0 0 0 0 0 0 -4.3846 5.5954 0.9859 H 0 0 0 0 0 0 -6.0552 7.2053 0.3919 H 0 0 0 0 0 0 -7.7445 8.5887 1.1826 H 0 0 0 0 0 0 -8.7720 10.8330 1.2628 H 0 0 0 0 0 0 -7.5411 12.8087 0.3820 H 0 0 0 0 0 0 -5.2689 12.5188 -0.5927 H 0 0 0 0 0 0 -4.2297 10.3003 -0.6946 H 0 0 0 0 0 0 -0.2454 -0.3253 -0.2226 H 0 0 0 0 0 0 0.7563 1.0609 -0.2607 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00205662 > 11.7747 > 0.000112336 > 1 > ZINC00205662-154 $$$$ ZINC00205663 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2108 3.3529 -0.8267 C 0 0 0 0 0 0 1.4467 1.9042 -0.4528 C 0 0 0 0 0 0 1.1702 1.4566 0.8541 C 0 0 0 0 0 0 1.3920 0.1113 1.2063 C 0 0 0 0 0 0 1.9028 -0.8027 0.2534 C 0 0 0 0 0 0 2.1694 -0.3482 -1.0560 C 0 0 0 0 0 0 1.9474 0.9971 -1.4073 C 0 0 0 0 0 0 2.1372 -2.1785 0.5227 N 0 0 0 0 0 0 2.2660 -2.8165 1.7004 C 0 0 0 0 0 0 2.1939 -2.2736 2.8003 O 0 0 0 0 0 0 2.5109 -4.3224 1.6301 C 0 0 0 0 0 0 3.5536 -4.8379 0.2279 S 0 0 0 0 0 0 3.5541 -6.6548 0.4317 C 0 0 0 0 0 0 2.8830 -7.2431 1.3762 N 0 0 0 0 0 0 2.9516 -8.6290 1.5302 C 0 0 0 0 0 0 2.2800 -9.2186 2.3735 O 0 0 0 0 0 0 3.8785 -9.3531 0.6603 C 0 0 0 0 0 0 4.5553 -8.7110 -0.3137 C 0 0 0 0 0 0 4.3529 -7.3409 -0.5096 N 0 0 0 0 0 0 4.9249 -6.7003 -1.7001 C 0 0 0 0 0 0 6.3478 -6.2200 -1.4878 C 0 0 0 0 0 0 7.3797 -6.5318 -2.2866 C 0 0 0 0 0 0 5.4374 -9.4497 -1.0836 N 0 0 0 0 0 0 2.1020 3.9448 -0.6172 H 0 0 0 0 0 0 0.9745 3.4496 -1.8867 H 0 0 0 0 0 0 0.3794 3.7706 -0.2581 H 0 0 0 0 0 0 0.7845 2.1410 1.5958 H 0 0 0 0 0 0 1.1558 -0.1956 2.2140 H 0 0 0 0 0 0 2.5537 -1.0259 -1.8040 H 0 0 0 0 0 0 2.1641 1.3289 -2.4124 H 0 0 0 0 0 0 2.2945 -2.7629 -0.2832 H 0 0 0 0 0 0 2.9808 -4.6506 2.5581 H 0 0 0 0 0 0 1.5452 -4.8245 1.5682 H 0 0 0 0 0 0 4.0114 -10.4120 0.8260 H 0 0 0 0 0 0 4.9014 -7.4031 -2.5335 H 0 0 0 0 0 0 4.3123 -5.8677 -2.0429 H 0 0 0 0 0 0 6.5130 -5.5794 -0.6324 H 0 0 0 0 0 0 7.2530 -7.1619 -3.1550 H 0 0 0 0 0 0 8.3717 -6.1550 -2.0818 H 0 0 0 0 0 0 6.1339 -8.9629 -1.6305 H 0 0 0 0 0 0 5.6951 -10.3874 -0.8118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00205663 > 7.22419 > 9.30926e-05 > 1 > ZINC00205663-155 $$$$ ZINC00208895 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.3847 1.2892 -8.0789 C 0 0 0 0 0 0 -6.5237 2.2851 -7.3211 C 0 0 0 0 0 0 -6.1446 2.0076 -5.9932 C 0 0 0 0 0 0 -5.3482 2.9058 -5.2584 C 0 0 0 0 0 0 -4.9165 4.1226 -5.8726 C 0 0 0 0 0 0 -5.2999 4.3929 -7.2018 C 0 0 0 0 0 0 -6.0959 3.4865 -7.9253 C 0 0 0 0 0 0 -6.4425 3.7732 -9.1858 N 0 0 0 0 0 0 -4.1483 5.0112 -5.1914 N 0 0 0 0 0 0 -3.8098 4.6988 -3.9201 C 0 0 0 0 0 0 -4.2356 3.4990 -3.3167 C 0 0 0 0 0 0 -5.0042 2.6062 -3.9851 N 0 0 0 0 0 0 -3.8162 3.2206 -1.8954 C 0 0 0 0 0 0 -4.1749 2.1724 -1.3467 O 0 0 0 0 0 0 -3.0572 4.1705 -1.2768 N 0 0 0 0 0 0 -2.6407 5.3277 -1.8757 C 0 0 0 0 0 0 -1.9453 6.1697 -1.3108 O 0 0 0 0 0 0 -3.0212 5.5595 -3.1444 N 0 0 0 0 0 0 -2.7058 6.4176 -3.5707 H 0 0 0 0 0 0 -2.5423 3.8688 0.0764 C 0 0 0 0 0 0 -1.2128 3.1279 0.0502 C 0 0 0 0 0 0 -1.1865 1.7178 0.0110 C 0 0 0 0 0 0 0.0434 1.0331 -0.0307 C 0 0 0 0 0 0 1.2524 1.7551 -0.0340 C 0 0 0 0 0 0 1.2305 3.1626 0.0042 C 0 0 0 0 0 0 0.0007 3.8476 0.0457 C 0 0 0 0 0 0 -8.3185 1.7578 -8.3907 H 0 0 0 0 0 0 -6.8602 0.9354 -8.9669 H 0 0 0 0 0 0 -7.6313 0.4226 -7.4655 H 0 0 0 0 0 0 -6.4621 1.0939 -5.5154 H 0 0 0 0 0 0 -4.9680 5.3145 -7.6521 H 0 0 0 0 0 0 -6.9855 3.1255 -9.7382 H 0 0 0 0 0 0 -6.1215 4.6047 -9.6602 H 0 0 0 0 0 0 -3.2603 3.2827 0.6536 H 0 0 0 0 0 0 -2.4263 4.7790 0.6680 H 0 0 0 0 0 0 -2.1098 1.1550 0.0108 H 0 0 0 0 0 0 0.0581 -0.0468 -0.0604 H 0 0 0 0 0 0 2.1958 1.2296 -0.0655 H 0 0 0 0 0 0 2.1571 3.7181 0.0015 H 0 0 0 0 0 0 -0.0069 4.9284 0.0722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 26 2 0 0 0 21 22 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 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00208895 > 1.74084 > 7.75366e-05 > 1 > ZINC00208895-156 $$$$ ZINC00210582 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5687 8.6637 -1.8310 C 0 0 0 0 0 0 4.0969 9.9724 -1.7861 C 0 0 0 0 0 0 4.9362 10.3178 -0.7146 C 0 0 0 0 0 0 5.2412 9.4020 0.2822 C 0 0 0 0 0 0 4.7251 8.0954 0.2553 C 0 0 0 0 0 0 3.8844 7.7151 -0.8183 C 0 0 0 0 0 0 3.3739 6.3886 -0.7923 N 0 0 0 0 0 0 2.8113 5.6611 -1.7747 C 0 0 0 0 0 0 2.6409 6.0549 -2.9247 O 0 0 0 0 0 0 2.3556 4.2434 -1.4245 C 0 0 0 0 0 0 2.9552 3.6149 0.1808 S 0 0 0 0 0 0 2.2533 1.9341 0.3038 C 0 0 0 0 0 0 2.3996 1.1105 1.2956 N 0 0 0 0 0 0 1.7874 -0.1379 1.2199 C 0 0 0 0 0 0 1.0464 -0.5412 0.1677 C 0 0 0 0 0 0 0.8737 0.3751 -0.9558 C 0 0 0 0 0 0 1.4946 1.5648 -0.8155 N 0 0 0 0 0 0 0.2252 0.1283 -1.9683 O 0 0 0 0 0 0 2.0272 -0.8714 2.3103 O 0 0 0 0 0 0 6.1499 9.9986 1.3219 C 0 0 0 0 0 0 6.5444 11.3705 0.7232 C 0 0 0 0 0 0 5.6005 11.6450 -0.4724 C 0 0 0 0 0 0 2.9152 8.4143 -2.6529 H 0 0 0 0 0 0 3.8570 10.6889 -2.5580 H 0 0 0 0 0 0 4.9782 7.4020 1.0438 H 0 0 0 0 0 0 3.4961 5.8949 0.0786 H 0 0 0 0 0 0 2.6982 3.5801 -2.2196 H 0 0 0 0 0 0 1.2652 4.2354 -1.4331 H 0 0 0 0 0 0 0.5873 -1.5188 0.1472 H 0 0 0 0 0 0 1.3852 2.1989 -1.5866 H 0 0 0 0 0 0 2.5711 -0.3470 2.8785 H 0 0 0 0 0 0 5.5996 10.1180 2.2558 H 0 0 0 0 0 0 7.0177 9.3642 1.5057 H 0 0 0 0 0 0 6.5403 12.1735 1.4607 H 0 0 0 0 0 0 7.5632 11.2949 0.3412 H 0 0 0 0 0 0 6.1409 11.9875 -1.3556 H 0 0 0 0 0 0 4.8421 12.3859 -0.2175 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00210582 > -19.8271 > 0.000197051 > 1 > ZINC00210582-157 $$$$ ZINC00216209 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4075 0.4369 2.4666 C 0 0 0 0 0 0 -1.9849 1.5691 1.6333 C 0 0 0 0 0 0 -3.3293 1.9484 1.8341 C 0 0 0 0 0 0 -3.8948 2.9943 1.0827 C 0 0 0 0 0 0 -3.1184 3.6651 0.1216 C 0 0 0 0 0 0 -1.7773 3.2932 -0.0865 C 0 0 0 0 0 0 -1.1943 2.2488 0.6724 C 0 0 0 0 0 0 0.1483 1.8176 0.4851 N 0 0 0 0 0 0 1.1812 2.4589 -0.0861 C 0 0 0 0 0 0 1.1654 3.6210 -0.4823 O 0 0 0 0 0 0 2.4574 1.6693 -0.1277 C 0 0 0 0 0 0 2.4523 0.2833 -0.4151 C 0 0 0 0 0 0 3.6639 -0.4348 -0.4805 C 0 0 0 0 0 0 4.8915 0.2210 -0.2641 C 0 0 0 0 0 0 4.9001 1.6033 0.0188 C 0 0 0 0 0 0 3.6917 2.3261 0.0754 C 0 0 0 0 0 0 6.4487 2.4663 0.2942 S 0 0 0 0 0 0 6.2103 3.9153 0.2133 O 0 0 0 0 0 0 7.0923 1.8797 1.4779 O 0 0 0 0 0 0 7.4087 2.0282 -1.0625 N 0 0 2 0 0 0 7.0724 2.5544 -2.3845 C 0 0 0 0 0 0 6.1312 1.7825 -3.2798 C 0 0 0 0 0 0 7.6055 1.8515 -3.6090 C 0 0 0 0 0 0 6.0455 -0.4842 -0.3564 F 0 0 0 0 0 0 -0.5305 0.7769 3.0183 H 0 0 0 0 0 0 -2.1326 0.0698 3.1937 H 0 0 0 0 0 0 -1.1218 -0.4003 1.8296 H 0 0 0 0 0 0 -3.9375 1.4401 2.5684 H 0 0 0 0 0 0 -4.9244 3.2813 1.2422 H 0 0 0 0 0 0 -3.5504 4.4664 -0.4601 H 0 0 0 0 0 0 -1.2167 3.8235 -0.8419 H 0 0 0 0 0 0 0.3736 0.9218 0.8814 H 0 0 0 0 0 0 1.5239 -0.2356 -0.6094 H 0 0 0 0 0 0 3.6583 -1.4909 -0.7086 H 0 0 0 0 0 0 3.7168 3.3885 0.2779 H 0 0 0 0 0 0 7.6279 1.0332 -1.0369 H 0 0 0 0 0 0 7.0258 3.6429 -2.3856 H 0 0 0 0 0 0 5.7479 0.8236 -2.9385 H 0 0 0 0 0 0 5.4506 2.3582 -3.9049 H 0 0 0 0 0 0 7.9033 2.4724 -4.4522 H 0 0 0 0 0 0 8.1971 0.9491 -3.4663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00216209 > 9.89978 > 4.77106e-05 > 1 > 20_S_17_21_36 > 20_S_17_21_36 > ZINC00216209-158 $$$$ ZINC00216210 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.9504 3.1651 1.3136 C 0 0 0 0 0 0 5.1578 3.9137 0.2317 C 0 0 0 0 0 0 5.8984 3.9201 -1.1138 C 0 0 0 0 0 0 3.7472 3.3585 0.0891 C 0 0 0 0 0 0 2.6334 4.1763 0.3702 C 0 0 0 0 0 0 1.3251 3.6724 0.2396 C 0 0 0 0 0 0 1.1111 2.3384 -0.1828 C 0 0 0 0 0 0 2.2282 1.5199 -0.4534 C 0 0 0 0 0 0 3.5355 2.0258 -0.3222 C 0 0 0 0 0 0 -0.1756 1.7501 -0.3210 N 0 0 0 0 0 0 -1.3810 2.3396 -0.3945 C 0 0 0 0 0 0 -1.5745 3.5504 -0.4633 O 0 0 0 0 0 0 -2.5375 1.3873 -0.5061 C 0 0 0 0 0 0 -2.5458 0.1564 0.1925 C 0 0 0 0 0 0 -3.6504 -0.7130 0.0887 C 0 0 0 0 0 0 -4.7628 -0.3630 -0.7015 C 0 0 0 0 0 0 -4.7680 0.8732 -1.3851 C 0 0 0 0 0 0 -3.6627 1.7434 -1.2836 C 0 0 0 0 0 0 -6.1736 1.3642 -2.3937 S 0 0 0 0 0 0 -7.4328 1.0871 -1.6913 O 0 0 0 0 0 0 -5.9014 2.6968 -2.9491 O 0 0 0 0 0 0 -6.1034 0.3060 -3.7237 N 0 0 0 0 0 0 -5.8014 -1.2274 -0.7895 F 0 0 0 0 0 0 5.4346 3.2086 2.2734 H 0 0 0 0 0 0 6.0894 2.1143 1.0593 H 0 0 0 0 0 0 6.9383 3.6049 1.4517 H 0 0 0 0 0 0 5.0743 4.9522 0.5562 H 0 0 0 0 0 0 5.3457 4.4936 -1.8588 H 0 0 0 0 0 0 6.8853 4.3731 -1.0170 H 0 0 0 0 0 0 6.0346 2.9122 -1.5059 H 0 0 0 0 0 0 2.7730 5.1986 0.6905 H 0 0 0 0 0 0 0.5026 4.3308 0.4761 H 0 0 0 0 0 0 2.0968 0.4961 -0.7711 H 0 0 0 0 0 0 4.3777 1.3855 -0.5396 H 0 0 0 0 0 0 -0.1917 0.7483 -0.4086 H 0 0 0 0 0 0 -1.7168 -0.1261 0.8261 H 0 0 0 0 0 0 -3.6551 -1.6531 0.6211 H 0 0 0 0 0 0 -3.6818 2.6921 -1.8024 H 0 0 0 0 0 0 -7.0382 0.2359 -4.1197 H 0 0 0 0 0 0 -5.4446 0.6779 -4.4033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00216210 > -4.46025 > 0.000162685 > 1 > ZINC00216210-159 $$$$ ZINC00218284 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.2235 1.7225 0.7503 C 0 0 0 0 0 0 -2.2162 2.6877 1.0156 O 0 0 0 0 0 0 -0.9529 2.4633 0.5126 C 0 0 0 0 0 0 -0.6016 1.3522 -0.2903 C 0 0 0 0 0 0 0.7157 1.2076 -0.7615 C 0 0 0 0 0 0 1.6999 2.1636 -0.4397 C 0 0 0 0 0 0 1.3697 3.2771 0.3675 C 0 0 0 0 0 0 0.0371 3.4137 0.8313 C 0 0 0 0 0 0 2.3763 4.1770 0.6573 O 0 0 0 0 0 0 2.1110 5.1962 1.6106 C 0 0 0 0 0 0 3.1242 1.9832 -0.9509 C 0 0 0 0 0 0 4.1060 1.7549 0.1036 N 0 0 0 0 0 0 4.0254 0.8206 1.0620 C 0 0 0 0 0 0 3.2797 -0.1512 0.9599 O 0 0 0 0 0 0 4.9001 1.1070 2.1976 C 0 0 0 0 0 0 4.9788 2.3725 2.6780 C 0 0 0 0 0 0 5.7704 2.7108 3.8528 C 0 0 0 0 0 0 5.8877 3.8499 4.2906 O 0 0 0 0 0 0 6.3923 1.6823 4.4529 N 0 0 0 0 0 0 6.9330 1.9075 5.2720 H 0 0 0 0 0 0 6.3652 0.3347 4.0182 C 0 0 0 0 0 0 5.6227 -0.0094 2.8646 C 0 0 0 0 0 0 5.6465 -1.3564 2.4241 C 0 0 0 0 0 0 6.3732 -2.3311 3.1356 C 0 0 0 0 0 0 7.0932 -1.9747 4.2907 C 0 0 0 0 0 0 7.0926 -0.6390 4.7320 C 0 0 0 0 0 0 -3.4175 1.6329 -0.3194 H 0 0 0 0 0 0 -2.9549 0.7449 1.1530 H 0 0 0 0 0 0 -4.1527 2.0316 1.2286 H 0 0 0 0 0 0 -1.3212 0.5932 -0.5555 H 0 0 0 0 0 0 0.9739 0.3459 -1.3594 H 0 0 0 0 0 0 -0.2606 4.2497 1.4442 H 0 0 0 0 0 0 3.0232 5.7641 1.7932 H 0 0 0 0 0 0 1.3554 5.8940 1.2478 H 0 0 0 0 0 0 1.7891 4.7767 2.5650 H 0 0 0 0 0 0 3.1666 1.1505 -1.6542 H 0 0 0 0 0 0 3.4089 2.8755 -1.5091 H 0 0 0 0 0 0 4.7653 2.4990 0.2628 H 0 0 0 0 0 0 4.4109 3.1725 2.2252 H 0 0 0 0 0 0 5.1095 -1.6691 1.5411 H 0 0 0 0 0 0 6.3753 -3.3557 2.7919 H 0 0 0 0 0 0 7.6489 -2.7250 4.8345 H 0 0 0 0 0 0 7.6551 -0.3711 5.6144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00218284 > -14.6329 > 0.000136346 > 1 > ZINC00218284-160 $$$$ ZINC00228979 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.6772 7.2938 -1.6504 C 0 0 0 0 0 0 6.4406 7.6905 -1.0749 O 0 0 0 0 0 0 5.6769 6.7275 -0.4480 C 0 0 0 0 0 0 6.0289 5.3585 -0.3490 C 0 0 0 0 0 0 5.1751 4.4419 0.3027 C 0 0 0 0 0 0 3.9726 4.9031 0.8857 C 0 0 0 0 0 0 3.6159 6.2605 0.7908 C 0 0 0 0 0 0 4.4651 7.1603 0.1236 C 0 0 0 0 0 0 4.1284 8.4735 0.0231 O 0 0 0 0 0 0 5.5741 3.0242 0.3809 C 0 0 0 0 0 0 4.8307 2.0112 0.0912 N 0 0 0 0 0 0 3.5892 2.2042 -0.4274 N 0 0 0 0 0 0 2.7197 1.2194 -0.7023 C 0 0 0 0 0 0 2.9374 0.0347 -0.4519 O 0 0 0 0 0 0 1.4233 1.6438 -1.2770 C 0 0 0 0 0 0 0.2865 0.8906 -1.2812 C 0 0 0 0 0 0 -0.6724 1.7296 -1.9281 C 0 0 0 0 0 0 -0.1364 2.8983 -2.2913 N 0 0 0 0 0 0 1.1502 2.8403 -1.8949 N 0 0 0 0 0 0 1.8021 3.5853 -2.0932 H 0 0 0 0 0 0 -2.0885 1.4427 -2.2108 C 0 0 0 0 0 0 -2.6433 0.1901 -1.8621 C 0 0 0 0 0 0 -3.9976 -0.0963 -2.1259 C 0 0 0 0 0 0 -4.8149 0.8690 -2.7428 C 0 0 0 0 0 0 -4.2758 2.1202 -3.0953 C 0 0 0 0 0 0 -2.9214 2.4040 -2.8305 C 0 0 0 0 0 0 7.5313 6.5565 -2.4410 H 0 0 0 0 0 0 8.1619 8.1623 -2.0965 H 0 0 0 0 0 0 8.3559 6.8887 -0.8985 H 0 0 0 0 0 0 6.9486 4.9897 -0.7775 H 0 0 0 0 0 0 3.3255 4.2232 1.4228 H 0 0 0 0 0 0 2.6973 6.6162 1.2356 H 0 0 0 0 0 0 4.8147 8.9349 -0.4409 H 0 0 0 0 0 0 6.5967 2.8203 0.7014 H 0 0 0 0 0 0 3.3248 3.1629 -0.5804 H 0 0 0 0 0 0 0.1702 -0.1041 -0.8782 H 0 0 0 0 0 0 -2.0319 -0.5634 -1.3893 H 0 0 0 0 0 0 -4.4084 -1.0580 -1.8547 H 0 0 0 0 0 0 -5.8534 0.6503 -2.9457 H 0 0 0 0 0 0 -4.8990 2.8644 -3.5692 H 0 0 0 0 0 0 -2.5201 3.3686 -3.1062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 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 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00228979 > 24.2003 > 0.000134046 > 1 > ZINC00228979-161 $$$$ ZINC00229628 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2328 0.9920 -1.3054 C 0 0 0 0 0 0 -0.7884 -0.3994 -0.8518 C 0 0 0 0 0 0 -1.6694 -0.8367 0.1727 O 0 0 0 0 0 0 -1.4494 -2.0750 0.7401 C 0 0 0 0 0 0 -0.4094 -2.9615 0.3653 C 0 0 0 0 0 0 -0.2721 -4.2168 0.9973 C 0 0 0 0 0 0 -1.1647 -4.5767 2.0329 C 0 0 0 0 0 0 -2.2001 -3.7022 2.4100 C 0 0 0 0 0 0 -2.3378 -2.4631 1.7610 C 0 0 0 0 0 0 -3.3363 -1.6110 2.1141 O 0 0 0 0 0 0 0.8201 -5.1137 0.5759 C 0 0 0 0 0 0 0.7044 -6.3658 0.2904 N 0 0 0 0 0 0 -0.5237 -6.9479 0.2666 N 0 0 0 0 0 0 -0.7417 -8.2537 0.0459 C 0 0 0 0 0 0 0.1622 -9.0764 -0.0945 O 0 0 0 0 0 0 -2.1597 -8.6787 0.0468 C 0 0 0 0 0 0 -2.5944 -9.9562 0.2440 C 0 0 0 0 0 0 -4.0135 -9.8379 0.1624 C 0 0 0 0 0 0 -4.4030 -8.5843 -0.0764 N 0 0 0 0 0 0 -3.2584 -7.8748 -0.1515 N 0 0 0 0 0 0 -3.2557 -6.8906 -0.3776 H 0 0 0 0 0 0 -5.0114 -10.8909 0.3037 C 0 0 0 0 0 0 -6.3778 -10.8892 0.2398 C 0 0 0 0 0 0 -6.7957 -12.2317 0.4599 C 0 0 0 0 0 0 -5.6509 -12.9549 0.6425 C 0 0 0 0 0 0 -4.5544 -12.1526 0.5507 O 0 0 0 0 0 0 -0.5836 1.3713 -2.0948 H 0 0 0 0 0 0 -2.2520 0.9707 -1.6919 H 0 0 0 0 0 0 -1.2026 1.7014 -0.4780 H 0 0 0 0 0 0 -0.8163 -1.0870 -1.6986 H 0 0 0 0 0 0 0.2367 -0.3538 -0.4804 H 0 0 0 0 0 0 0.2891 -2.6993 -0.4150 H 0 0 0 0 0 0 -1.0511 -5.5170 2.5548 H 0 0 0 0 0 0 -2.8840 -3.9746 3.2013 H 0 0 0 0 0 0 -3.2702 -0.8246 1.5882 H 0 0 0 0 0 0 1.8122 -4.6688 0.4867 H 0 0 0 0 0 0 -1.3001 -6.3371 0.4582 H 0 0 0 0 0 0 -1.9946 -10.8369 0.4213 H 0 0 0 0 0 0 -6.9882 -10.0174 0.0554 H 0 0 0 0 0 0 -7.8042 -12.6183 0.4816 H 0 0 0 0 0 0 -5.4433 -13.9972 0.8378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC00229628 > 23.9209 > 6.85976e-05 > 1 > ZINC00229628-162 $$$$ ZINC00230102 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.6699 1.2093 -0.0281 C 0 0 0 0 0 0 -1.0426 1.8571 1.2605 C 0 0 0 0 0 0 -1.0676 3.1531 1.6947 C 0 0 0 0 0 0 -1.5230 3.1106 3.0421 C 0 0 0 0 0 0 -1.7437 1.7938 3.3353 C 0 0 0 0 0 0 -1.4535 1.0182 2.2518 O 0 0 0 0 0 0 -2.2092 1.1107 4.5356 C 0 0 0 0 0 0 -2.3951 -0.2901 4.7317 C 0 0 0 0 0 0 -2.8470 -0.3703 6.0157 C 0 0 0 0 0 0 -2.8999 0.9014 6.5359 N 0 0 0 0 0 0 -3.1284 1.1555 7.4860 H 0 0 0 0 0 0 -2.5144 1.8185 5.6253 N 0 0 0 0 0 0 -3.2044 -1.6234 6.7160 C 0 0 0 0 0 0 -2.7526 -2.7060 6.3459 O 0 0 0 0 0 0 -4.0887 -1.5034 7.7194 N 0 0 0 0 0 0 -4.5111 -2.5430 8.4795 N 0 0 0 0 0 0 -5.4106 -2.3112 9.3685 C 0 0 0 0 0 0 -5.9585 -3.3546 10.2634 C 0 0 0 0 0 0 -6.9332 -2.9415 11.1980 C 0 0 0 0 0 0 -7.5107 -3.8607 12.0908 C 0 0 0 0 0 0 -7.1206 -5.2102 12.0618 C 0 0 0 0 0 0 -6.1463 -5.6555 11.1359 C 0 0 0 0 0 0 -5.5683 -4.7254 10.2387 C 0 0 0 0 0 0 -4.6312 -5.1930 9.3568 O 0 0 0 0 0 0 -5.7185 -6.9653 11.0538 O 0 0 0 0 0 0 -6.2823 -7.9230 11.9358 C 0 0 0 0 0 0 -1.5177 0.6660 -0.4454 H 0 0 0 0 0 0 0.1463 0.5019 0.1185 H 0 0 0 0 0 0 -0.3487 1.9504 -0.7598 H 0 0 0 0 0 0 -0.7923 4.0234 1.1171 H 0 0 0 0 0 0 -1.6749 3.9323 3.7261 H 0 0 0 0 0 0 -2.2260 -1.1014 4.0390 H 0 0 0 0 0 0 -4.5079 -0.6082 7.9082 H 0 0 0 0 0 0 -5.8039 -1.2999 9.4846 H 0 0 0 0 0 0 -7.2501 -1.9093 11.2402 H 0 0 0 0 0 0 -8.2556 -3.5312 12.8010 H 0 0 0 0 0 0 -7.5849 -5.8873 12.7618 H 0 0 0 0 0 0 -4.3027 -4.5110 8.7822 H 0 0 0 0 0 0 -5.8382 -8.8982 11.7361 H 0 0 0 0 0 0 -6.0769 -7.6752 12.9780 H 0 0 0 0 0 0 -7.3591 -8.0156 11.7889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00230102 > 33.4709 > 9.78584e-05 > 1 > ZINC00230102-163 $$$$ ZINC00230102 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0336 1.2164 0.2132 C 0 0 0 0 0 0 -0.7309 1.8648 1.3590 C 0 0 0 0 0 0 -0.9837 3.1635 1.7008 C 0 0 0 0 0 0 -1.7011 3.1193 2.9288 C 0 0 0 0 0 0 -1.8357 1.7965 3.2502 C 0 0 0 0 0 0 -1.2457 1.0227 2.2962 O 0 0 0 0 0 0 -2.4527 1.0916 4.3525 C 0 0 0 0 0 0 -2.5450 -0.2477 4.6027 C 0 0 0 0 0 0 -3.2618 -0.3305 5.8325 C 0 0 0 0 0 0 -3.5908 0.8699 6.3112 N 0 0 0 0 0 0 -3.1820 2.7284 5.4845 H 0 0 0 0 0 0 -3.0891 1.7258 5.3953 N 0 0 0 0 0 0 -3.5741 -1.6613 6.4578 C 0 0 0 0 0 0 -3.2308 -2.7277 5.9454 O 0 0 0 0 0 0 -4.2515 -1.5547 7.6071 N 0 0 0 0 0 0 -4.6569 -2.5982 8.3716 N 0 0 0 0 0 0 -5.2999 -2.3245 9.4505 C 0 0 0 0 0 0 -5.8042 -3.3566 10.3831 C 0 0 0 0 0 0 -6.4928 -2.8969 11.5269 C 0 0 0 0 0 0 -7.0084 -3.8026 12.4700 C 0 0 0 0 0 0 -6.8422 -5.1852 12.2820 C 0 0 0 0 0 0 -6.1564 -5.6773 11.1450 C 0 0 0 0 0 0 -5.6393 -4.7602 10.1986 C 0 0 0 0 0 0 -4.9821 -5.2711 9.1118 O 0 0 0 0 0 0 -5.9582 -7.0212 10.8997 O 0 0 0 0 0 0 -6.4646 -7.9654 11.8297 C 0 0 0 0 0 0 -0.7127 0.5577 -0.3283 H 0 0 0 0 0 0 0.8088 0.6194 0.5627 H 0 0 0 0 0 0 0.3459 1.9610 -0.4865 H 0 0 0 0 0 0 -0.6888 4.0367 1.1369 H 0 0 0 0 0 0 -2.0714 3.9547 3.5033 H 0 0 0 0 0 0 -2.1598 -1.0583 4.0012 H 0 0 0 0 0 0 -4.4690 -0.6158 7.9135 H 0 0 0 0 0 0 -5.4937 -1.2820 9.7093 H 0 0 0 0 0 0 -6.6329 -1.8383 11.6929 H 0 0 0 0 0 0 -7.5332 -3.4370 13.3409 H 0 0 0 0 0 0 -7.2511 -5.8506 13.0262 H 0 0 0 0 0 0 -4.6698 -4.5859 8.5312 H 0 0 0 0 0 0 -6.2225 -8.9710 11.4860 H 0 0 0 0 0 0 -6.0136 -7.8368 12.8145 H 0 0 0 0 0 0 -7.5500 -7.8991 11.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00230102 > 33.6869 > 9.72877e-05 > 1 > ZINC00230102-164 $$$$ ZINC00230801 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1418 4.6329 0.4683 C 0 0 0 0 0 0 -0.2551 3.4427 0.2326 C 0 0 0 0 0 0 1.1097 3.3873 0.0649 C 0 0 0 0 0 0 1.4715 2.0160 -0.1579 C 0 0 0 0 0 0 2.6765 1.3126 -0.4072 C 0 0 0 0 0 0 2.6937 -0.0864 -0.5580 C 0 0 0 0 0 0 1.4992 -0.8238 -0.4629 C 0 0 0 0 0 0 0.2866 -0.1551 -0.2199 C 0 0 0 0 0 0 0.2735 1.2476 -0.0741 C 0 0 0 0 0 0 -0.7656 2.1431 0.1630 N 0 0 0 0 0 0 -2.1665 1.7775 0.3221 C 0 0 0 0 0 0 -2.6210 1.8824 1.7413 C 0 0 0 0 0 0 -2.0794 1.4923 2.9350 C 0 0 0 0 0 0 -3.0018 1.8883 3.9428 C 0 0 0 0 0 0 -4.0379 2.4915 3.2883 C 0 0 0 0 0 0 -3.8201 2.4964 1.9449 O 0 0 0 0 0 0 3.8769 -0.7186 -0.7928 O 0 0 0 0 0 0 2.1130 4.4873 0.0659 C 0 0 0 0 0 0 3.1033 4.4916 -0.6615 O 0 0 0 0 0 0 1.8784 5.4385 0.9731 N 0 0 0 0 0 0 2.7003 6.6079 1.2369 C 0 0 1 0 0 0 3.7387 6.4004 0.9684 H 0 0 0 0 0 0 2.2113 7.8004 0.3996 C 0 0 0 0 0 0 2.6374 6.8929 2.7462 C 0 0 0 0 0 0 1.2834 6.9043 3.1733 O 0 0 0 0 0 0 -2.0788 4.5540 -0.0813 H 0 0 0 0 0 0 -1.3820 4.7321 1.5274 H 0 0 0 0 0 0 -0.6701 5.5592 0.1411 H 0 0 0 0 0 0 3.6013 1.8659 -0.4848 H 0 0 0 0 0 0 1.5010 -1.8985 -0.5742 H 0 0 0 0 0 0 -0.6268 -0.7227 -0.1456 H 0 0 0 0 0 0 -2.7733 2.4114 -0.3240 H 0 0 0 0 0 0 -2.3225 0.7611 -0.0360 H 0 0 0 0 0 0 -1.1317 0.9886 3.0614 H 0 0 0 0 0 0 -2.9174 1.7508 5.0111 H 0 0 0 0 0 0 -4.9629 2.9502 3.6073 H 0 0 0 0 0 0 3.8010 -1.6521 -0.9141 H 0 0 0 0 0 0 1.0773 5.3429 1.5812 H 0 0 0 0 0 0 2.8160 8.6871 0.5894 H 0 0 0 0 0 0 2.2753 7.5818 -0.6669 H 0 0 0 0 0 0 1.1746 8.0499 0.6282 H 0 0 0 0 0 0 3.1764 6.1207 3.2980 H 0 0 0 0 0 0 3.1153 7.8453 2.9817 H 0 0 0 0 0 0 1.2580 7.1206 4.0942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00230801 > 21_S_20_24_23_22 > -16.3702 > 6.56157e-05 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC00230801-165 $$$$ ZINC00232114 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.6980 -6.5261 0.6785 C 0 0 0 0 0 0 4.9682 -5.8493 1.6736 C 0 0 0 0 0 0 3.8864 -5.0222 1.3140 C 0 0 0 0 0 0 3.5262 -4.8599 -0.0420 C 0 0 0 0 0 0 4.2611 -5.5493 -1.0352 C 0 0 0 0 0 0 5.3426 -6.3773 -0.6753 C 0 0 0 0 0 0 2.3541 -3.9519 -0.3970 C 0 0 1 0 0 0 1.4875 -4.2983 0.1694 H 0 0 0 0 0 0 2.6468 -2.4823 -0.0538 C 0 0 0 0 0 0 1.5504 -1.6369 -0.4915 N 0 0 0 0 0 0 1.3847 -0.3363 -0.2371 C 0 0 0 0 0 0 0.3375 0.3013 -0.7763 N 0 0 0 0 0 0 0.3539 1.5795 -0.4035 C 0 0 0 0 0 0 1.7197 1.9374 0.6311 S 0 0 0 0 0 0 2.2501 0.3356 0.5401 N 0 0 0 0 0 0 -0.5987 2.4580 -0.8050 N 0 0 0 0 0 0 -1.7718 2.0702 -1.5955 C 0 0 0 0 0 0 -3.0784 2.3960 -0.8497 C 0 0 0 0 0 0 -3.1275 3.8811 -0.4623 C 0 0 0 0 0 0 -1.8754 4.2443 0.3475 C 0 0 0 0 0 0 -0.5987 3.8737 -0.4268 C 0 0 0 0 0 0 -4.2809 4.1491 0.3099 O 0 0 0 0 0 0 2.0078 -3.9800 -1.7697 O 0 0 0 0 0 0 6.5266 -7.1627 0.9535 H 0 0 0 0 0 0 5.2368 -5.9666 2.7136 H 0 0 0 0 0 0 3.3309 -4.5112 2.0873 H 0 0 0 0 0 0 3.9996 -5.4596 -2.0792 H 0 0 0 0 0 0 5.8973 -6.9023 -1.4396 H 0 0 0 0 0 0 3.5671 -2.1490 -0.5357 H 0 0 0 0 0 0 2.7921 -2.3633 1.0210 H 0 0 0 0 0 0 0.8852 -2.0843 -1.1096 H 0 0 0 0 0 0 -1.7425 2.6053 -2.5454 H 0 0 0 0 0 0 -1.7600 1.0100 -1.8494 H 0 0 0 0 0 0 -3.1441 1.7747 0.0451 H 0 0 0 0 0 0 -3.9330 2.1343 -1.4741 H 0 0 0 0 0 0 -3.1635 4.4927 -1.3654 H 0 0 0 0 0 0 -1.8856 3.7193 1.3039 H 0 0 0 0 0 0 -1.8745 5.3098 0.5797 H 0 0 0 0 0 0 0.2730 4.1393 0.1697 H 0 0 0 0 0 0 -0.5330 4.4740 -1.3353 H 0 0 0 0 0 0 -5.0500 3.9560 -0.2051 H 0 0 0 0 0 0 2.6818 -3.5083 -2.2346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 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 22 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00232114 > 7_S_23_9_4_8 > -17.1695 > 4.67782e-05 > 1 > 7_S_23_9_4_8 > 7_S_23_9_4_8 > ZINC00232114-166 $$$$ ZINC00232118 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.3932 0.5591 -0.5866 C 0 0 0 0 0 0 -6.4115 0.7142 -1.5832 C 0 0 0 0 0 0 -5.1381 1.2130 -1.2462 C 0 0 0 0 0 0 -4.8321 1.5574 0.0889 C 0 0 0 0 0 0 -5.8271 1.4045 1.0831 C 0 0 0 0 0 0 -7.1009 0.9064 0.7457 C 0 0 0 0 0 0 -3.4419 2.0881 0.4204 C 0 0 2 0 0 0 -3.2543 2.9451 -0.2292 H 0 0 0 0 0 0 -2.3573 1.0211 0.2012 C 0 0 0 0 0 0 -1.0619 1.5289 0.6161 N 0 0 0 0 0 0 0.1249 0.9391 0.4490 C 0 0 0 0 0 0 1.2162 1.5243 0.9590 N 0 0 0 0 0 0 2.2873 0.7811 0.6866 C 0 0 0 0 0 0 1.8695 -0.6556 -0.2218 S 0 0 0 0 0 0 0.2353 -0.2242 -0.2135 N 0 0 0 0 0 0 3.5323 1.1441 1.0805 N 0 0 0 0 0 0 3.8459 2.4544 1.6514 C 0 0 0 0 0 0 4.6468 3.2961 0.6447 C 0 0 0 0 0 0 5.9138 2.5522 0.1890 C 0 0 0 0 0 0 5.5679 1.1442 -0.3373 C 0 0 2 0 0 0 4.9561 1.2624 -1.2336 H 0 0 0 0 0 0 4.7329 0.3876 0.7182 C 0 0 0 0 0 0 6.8392 0.3706 -0.7317 C 0 0 0 0 0 0 6.4993 -0.8434 -1.3715 O 0 0 0 0 0 0 -3.3049 2.5275 1.7594 O 0 0 0 0 0 0 -8.3710 0.1786 -0.8445 H 0 0 0 0 0 0 -6.6360 0.4524 -2.6072 H 0 0 0 0 0 0 -4.3939 1.3314 -2.0206 H 0 0 0 0 0 0 -5.6290 1.6748 2.1098 H 0 0 0 0 0 0 -7.8560 0.7948 1.5105 H 0 0 0 0 0 0 -2.3149 0.7305 -0.8496 H 0 0 0 0 0 0 -2.5836 0.1177 0.7696 H 0 0 0 0 0 0 -1.0880 2.3868 1.1527 H 0 0 0 0 0 0 2.9464 2.9933 1.9514 H 0 0 0 0 0 0 4.4257 2.3105 2.5640 H 0 0 0 0 0 0 4.0192 3.5195 -0.2193 H 0 0 0 0 0 0 4.9130 4.2555 1.0892 H 0 0 0 0 0 0 6.4249 3.1301 -0.5815 H 0 0 0 0 0 0 6.6040 2.4707 1.0295 H 0 0 0 0 0 0 5.3289 0.2278 1.6175 H 0 0 0 0 0 0 4.4864 -0.6082 0.3509 H 0 0 0 0 0 0 7.4442 0.9659 -1.4172 H 0 0 0 0 0 0 7.4545 0.1638 0.1453 H 0 0 0 0 0 0 7.2920 -1.2802 -1.6475 H 0 0 0 0 0 0 -3.2653 1.7543 2.3013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00232118 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > -11.604 > 0.00011933 > 1 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > 7_R_25_9_4_8 > 20_R_23_22_19_21 > ZINC00232118-167 $$$$ ZINC00232244 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.9111 -0.1347 4.7481 C 0 0 0 0 0 0 1.0221 1.2675 4.6862 C 0 0 0 0 0 0 0.4536 1.9732 3.6075 C 0 0 0 0 0 0 -0.2299 1.2822 2.5838 C 0 0 0 0 0 0 -0.3382 -0.1246 2.6532 C 0 0 0 0 0 0 0.2311 -0.8309 3.7307 C 0 0 0 0 0 0 -0.8428 2.0583 1.4247 C 0 0 1 0 0 0 -0.7967 3.1137 1.6988 H 0 0 0 0 0 0 -0.0454 1.8782 0.1158 C 0 0 0 0 0 0 -0.3002 0.6023 -0.4537 O 0 0 0 0 0 0 -2.2405 1.7282 1.2091 N 0 0 0 0 0 0 -3.1083 2.4418 0.4858 C 0 0 0 0 0 0 -4.2079 1.8375 0.0138 N 0 0 0 0 0 0 -4.9384 2.7109 -0.6759 C 0 0 0 0 0 0 -4.1961 4.2952 -0.7096 S 0 0 0 0 0 0 -2.8971 3.7429 0.2189 N 0 0 0 0 0 0 -6.1103 2.3630 -1.2641 N 0 0 0 0 0 0 -6.7248 1.0395 -1.1141 C 0 0 0 0 0 0 -8.1272 1.1438 -0.4883 C 0 0 0 0 0 0 -9.0190 2.0881 -1.3074 C 0 0 0 0 0 0 -8.3307 3.4524 -1.4493 C 0 0 0 0 0 0 -6.9238 3.2935 -2.0512 C 0 0 0 0 0 0 -10.2705 2.2566 -0.6719 O 0 0 0 0 0 0 1.3464 -0.6761 5.5755 H 0 0 0 0 0 0 1.5413 1.8026 5.4680 H 0 0 0 0 0 0 0.5402 3.0494 3.5730 H 0 0 0 0 0 0 -0.8504 -0.6652 1.8705 H 0 0 0 0 0 0 0.1460 -1.9069 3.7744 H 0 0 0 0 0 0 1.0229 2.0080 0.2964 H 0 0 0 0 0 0 -0.3371 2.6397 -0.6089 H 0 0 0 0 0 0 0.2147 0.5147 -1.2408 H 0 0 0 0 0 0 -2.4068 0.7361 1.1658 H 0 0 0 0 0 0 -6.7900 0.5737 -2.0981 H 0 0 0 0 0 0 -6.1121 0.3720 -0.5077 H 0 0 0 0 0 0 -8.0358 1.5112 0.5352 H 0 0 0 0 0 0 -8.5757 0.1521 -0.4245 H 0 0 0 0 0 0 -9.1866 1.6631 -2.2984 H 0 0 0 0 0 0 -8.2560 3.9345 -0.4734 H 0 0 0 0 0 0 -8.9317 4.1128 -2.0753 H 0 0 0 0 0 0 -6.4576 4.2739 -2.1379 H 0 0 0 0 0 0 -7.0014 2.9084 -3.0689 H 0 0 0 0 0 0 -10.7007 1.4171 -0.6082 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC00232244 > 7_S_11_9_4_8 > -13.0614 > 9.74166e-05 > 1 > 7_S_11_9_4_8 > 7_S_11_9_4_8 > ZINC00232244-168 $$$$ ZINC00235408 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.2321 2.5583 6.9215 C 0 0 0 0 0 0 4.5393 2.2634 5.7217 O 0 0 0 0 0 0 5.2392 2.0784 4.5874 C 0 0 0 0 0 0 6.4684 2.1440 4.5309 O 0 0 0 0 0 0 4.3740 1.7838 3.4079 C 0 0 0 0 0 0 4.9734 1.5873 2.1431 C 0 0 0 0 0 0 4.1837 1.3151 1.0090 C 0 0 0 0 0 0 2.7822 1.2418 1.1163 C 0 0 0 0 0 0 2.1766 1.4207 2.3799 C 0 0 0 0 0 0 2.9651 1.6942 3.5150 C 0 0 0 0 0 0 2.0490 0.9850 -0.0166 O 0 0 0 0 0 0 0.8587 1.6451 -0.1834 C 0 0 0 0 0 0 -0.3734 1.0768 -0.3351 C 0 0 0 0 0 0 -1.2728 2.1100 -0.4353 N 0 0 0 0 0 0 -2.2727 2.0062 -0.5557 H 0 0 0 0 0 0 -0.6830 3.3186 -0.3645 N 0 0 0 0 0 0 0.6192 3.0583 -0.2343 C 0 0 0 0 0 0 1.5826 4.1733 -0.1566 C 0 0 0 0 0 0 2.8669 4.0071 -0.7216 C 0 0 0 0 0 0 3.8342 5.0270 -0.6397 C 0 0 0 0 0 0 3.5277 6.2357 0.0087 C 0 0 0 0 0 0 2.2490 6.4230 0.5687 C 0 0 0 0 0 0 1.2788 5.4040 0.4842 C 0 0 0 0 0 0 0.0471 5.6343 1.0271 O 0 0 0 0 0 0 4.4725 7.2169 0.0847 O 0 0 0 0 0 0 5.9197 1.7523 7.1813 H 0 0 0 0 0 0 5.8017 3.4835 6.8236 H 0 0 0 0 0 0 4.5231 2.6792 7.7403 H 0 0 0 0 0 0 6.0475 1.6494 2.0365 H 0 0 0 0 0 0 4.6553 1.1719 0.0480 H 0 0 0 0 0 0 1.1037 1.3573 2.4850 H 0 0 0 0 0 0 2.4726 1.8365 4.4660 H 0 0 0 0 0 0 -0.6735 0.0395 -0.3670 H 0 0 0 0 0 0 3.1187 3.0833 -1.2202 H 0 0 0 0 0 0 4.8134 4.8800 -1.0720 H 0 0 0 0 0 0 1.9952 7.3479 1.0645 H 0 0 0 0 0 0 -0.5515 4.9539 0.7263 H 0 0 0 0 0 0 4.1770 7.9886 0.5426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00235408 > 23.7777 > 0.000157732 > 1 > ZINC00235408-169 $$$$ ZINC00235408 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.2010 2.0737 7.1414 C 0 0 0 0 0 0 4.5451 1.8966 5.8984 O 0 0 0 0 0 0 5.2772 1.8378 4.7712 C 0 0 0 0 0 0 6.5057 1.9337 4.7541 O 0 0 0 0 0 0 4.4489 1.6468 3.5447 C 0 0 0 0 0 0 5.0872 1.5521 2.2873 C 0 0 0 0 0 0 4.3329 1.3745 1.1110 C 0 0 0 0 0 0 2.9285 1.2963 1.1674 C 0 0 0 0 0 0 2.2842 1.3768 2.4226 C 0 0 0 0 0 0 3.0373 1.5541 3.6002 C 0 0 0 0 0 0 2.2361 1.1289 -0.0078 O 0 0 0 0 0 0 1.0076 1.7256 -0.1281 C 0 0 0 0 0 0 -0.2471 1.0495 -0.1853 C 0 0 0 0 0 0 -1.2750 1.8813 -0.2547 N 0 0 0 0 0 0 -1.2098 3.9683 -0.2673 H 0 0 0 0 0 0 -0.6899 3.0957 -0.2700 N 0 0 0 0 0 0 0.6833 3.0570 -0.2091 C 0 0 0 0 0 0 1.4949 4.2838 -0.2386 C 0 0 0 0 0 0 2.8576 4.1927 -0.6052 C 0 0 0 0 0 0 3.6900 5.3266 -0.6411 C 0 0 0 0 0 0 3.1630 6.5881 -0.3172 C 0 0 0 0 0 0 1.8066 6.7077 0.0327 C 0 0 0 0 0 0 0.9697 5.5719 0.0700 C 0 0 0 0 0 0 -0.3458 5.7576 0.4075 O 0 0 0 0 0 0 3.9532 7.6990 -0.3448 O 0 0 0 0 0 0 5.8940 1.2539 7.3352 H 0 0 0 0 0 0 5.7582 3.0113 7.1565 H 0 0 0 0 0 0 4.4686 2.0991 7.9480 H 0 0 0 0 0 0 6.1645 1.6136 2.2203 H 0 0 0 0 0 0 4.8337 1.3005 0.1571 H 0 0 0 0 0 0 1.2082 1.3065 2.4904 H 0 0 0 0 0 0 2.5145 1.6173 4.5436 H 0 0 0 0 0 0 -0.4376 -0.0134 -0.1539 H 0 0 0 0 0 0 3.2788 3.2353 -0.8698 H 0 0 0 0 0 0 4.7272 5.2123 -0.9203 H 0 0 0 0 0 0 1.4170 7.6866 0.2696 H 0 0 0 0 0 0 -0.5369 6.6447 0.6770 H 0 0 0 0 0 0 4.8528 7.5269 -0.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 33 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00235408 > 18.1476 > 0.000133147 > 1 > ZINC00235408-170 $$$$ ZINC00240267 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.5741 -7.0171 2.2049 C 0 0 0 0 0 0 -1.1948 -5.6490 2.2038 O 0 0 0 0 0 0 -1.8773 -4.7804 1.3795 C 0 0 0 0 0 0 -1.4535 -3.4386 1.3876 C 0 0 0 0 0 0 -2.0918 -2.4680 0.5889 C 0 0 0 0 0 0 -3.1575 -2.8605 -0.2518 C 0 0 0 0 0 0 -3.6016 -4.1956 -0.2805 C 0 0 0 0 0 0 -2.9589 -5.1538 0.5430 C 0 0 0 0 0 0 -4.6513 -4.4767 -1.1281 O 0 0 0 0 0 0 -5.1203 -5.8148 -1.2006 C 0 0 0 0 0 0 -1.6041 -1.0498 0.6117 C 0 0 0 0 0 0 -0.4203 -0.7972 0.8199 O 0 0 0 0 0 0 -2.5601 -0.1246 0.4494 N 0 0 0 0 0 0 -2.4115 1.2869 0.3419 C 0 0 0 0 0 0 -1.4645 2.1400 1.0113 C 0 0 0 0 0 0 -0.4001 2.0398 1.9401 C 0 0 0 0 0 0 0.3112 3.1842 2.3652 C 0 0 0 0 0 0 -0.0293 4.4626 1.8773 C 0 0 0 0 0 0 -1.0910 4.5996 0.9630 C 0 0 0 0 0 0 -1.7833 3.4472 0.5553 C 0 0 0 0 0 0 -2.8588 3.3976 -0.3107 O 0 0 0 0 0 0 -3.2463 2.0806 -0.4132 C 0 0 0 0 0 0 -4.4129 1.7681 -1.2658 C 0 0 0 0 0 0 -4.8640 0.6306 -1.3573 O 0 0 0 0 0 0 -4.9443 2.7889 -1.9245 N 0 0 0 0 0 0 -2.6043 -7.1446 2.5399 H 0 0 0 0 0 0 -1.4552 -7.4646 1.2172 H 0 0 0 0 0 0 -0.9335 -7.5667 2.8944 H 0 0 0 0 0 0 -0.6245 -3.1497 2.0189 H 0 0 0 0 0 0 -3.6444 -2.1426 -0.8973 H 0 0 0 0 0 0 -3.2924 -6.1775 0.5293 H 0 0 0 0 0 0 -5.9411 -5.8694 -1.9156 H 0 0 0 0 0 0 -4.3385 -6.4933 -1.5444 H 0 0 0 0 0 0 -5.5000 -6.1568 -0.2369 H 0 0 0 0 0 0 -3.4718 -0.4942 0.2157 H 0 0 0 0 0 0 -0.1232 1.0703 2.3251 H 0 0 0 0 0 0 1.1255 3.0757 3.0691 H 0 0 0 0 0 0 0.5218 5.3327 2.2077 H 0 0 0 0 0 0 -1.3749 5.5682 0.5822 H 0 0 0 0 0 0 -5.7381 2.6312 -2.5214 H 0 0 0 0 0 0 -4.5215 3.6961 -1.7998 H 0 0 0 0 0 0 1 2 1 0 0 0 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 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00240267 > -6.75441 > 9.9123e-05 > 1 > ZINC00240267-171 $$$$ ZINC00240282 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.8752 -8.1851 -0.3055 C 0 0 0 0 0 0 -4.3634 -6.8684 -0.2015 O 0 0 0 0 0 0 -3.4134 -6.6031 0.7141 C 0 0 0 0 0 0 -2.9568 -7.4521 1.4819 O 0 0 0 0 0 0 -2.9730 -5.1775 0.7038 C 0 0 0 0 0 0 -1.9724 -4.7572 1.6087 C 0 0 0 0 0 0 -1.5340 -3.4183 1.6236 C 0 0 0 0 0 0 -2.0948 -2.4703 0.7419 C 0 0 0 0 0 0 -3.0851 -2.8901 -0.1772 C 0 0 0 0 0 0 -3.5230 -4.2295 -0.1922 C 0 0 0 0 0 0 -1.6054 -1.0501 0.7635 C 0 0 0 0 0 0 -0.4467 -0.7885 1.0767 O 0 0 0 0 0 0 -2.5405 -0.1333 0.4791 N 0 0 0 0 0 0 -2.3810 1.2718 0.3218 C 0 0 0 0 0 0 -1.4968 2.1572 1.0336 C 0 0 0 0 0 0 -0.5194 2.1022 2.0569 C 0 0 0 0 0 0 0.1518 3.2669 2.4917 C 0 0 0 0 0 0 -0.1431 4.5211 1.9183 C 0 0 0 0 0 0 -1.1191 4.6133 0.9079 C 0 0 0 0 0 0 -1.7729 3.4414 0.4924 C 0 0 0 0 0 0 -2.7669 3.3491 -0.4632 O 0 0 0 0 0 0 -3.1438 2.0274 -0.5409 C 0 0 0 0 0 0 -4.2280 1.6717 -1.4811 C 0 0 0 0 0 0 -4.6633 0.5272 -1.5681 O 0 0 0 0 0 0 -4.7036 2.6619 -2.2238 N 0 0 0 0 0 0 -4.0822 -8.8914 -0.5549 H 0 0 0 0 0 0 -5.3371 -8.4974 0.6321 H 0 0 0 0 0 0 -5.6308 -8.2296 -1.0896 H 0 0 0 0 0 0 -1.5311 -5.4650 2.2969 H 0 0 0 0 0 0 -0.7617 -3.1154 2.3174 H 0 0 0 0 0 0 -3.5121 -2.1951 -0.8872 H 0 0 0 0 0 0 -4.2822 -4.5186 -0.9049 H 0 0 0 0 0 0 -3.4273 -0.5160 0.1808 H 0 0 0 0 0 0 -0.2786 1.1518 2.5081 H 0 0 0 0 0 0 0.9002 3.1930 3.2694 H 0 0 0 0 0 0 0.3769 5.4070 2.2571 H 0 0 0 0 0 0 -1.3672 5.5629 0.4601 H 0 0 0 0 0 0 -5.4405 2.4764 -2.8824 H 0 0 0 0 0 0 -4.2975 3.5765 -2.0969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00240282 > -2.90624 > 5.1335e-05 > 1 > ZINC00240282-172 $$$$ ZINC00240440 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.2271 7.0705 5.8066 C 0 0 0 0 0 0 -1.4212 7.2186 4.4079 O 0 0 0 0 0 0 -2.4192 6.4835 3.8078 C 0 0 0 0 0 0 -2.5964 6.6607 2.4222 C 0 0 0 0 0 0 -3.5911 5.9509 1.7241 C 0 0 0 0 0 0 -4.4253 5.0395 2.4052 C 0 0 0 0 0 0 -4.2615 4.8662 3.7944 C 0 0 0 0 0 0 -3.2662 5.5778 4.4922 C 0 0 0 0 0 0 -5.3815 4.3385 1.7706 N 0 0 0 0 0 0 -5.4811 3.8578 0.1179 S 0 0 0 0 0 0 -5.6401 5.0959 -0.6586 O 0 0 0 0 0 0 -6.5046 2.8034 0.1048 O 0 0 0 0 0 0 -3.8781 3.1257 -0.2087 C 0 0 0 0 0 0 -3.5818 1.8547 0.3164 C 0 0 0 0 0 0 -2.3185 1.2782 0.0779 C 0 0 0 0 0 0 -1.3465 1.9695 -0.6790 C 0 0 0 0 0 0 -1.6611 3.2450 -1.2116 C 0 0 0 0 0 0 -2.9249 3.8214 -0.9750 C 0 0 0 0 0 0 -0.1014 1.3186 -0.8801 N 0 0 0 0 0 0 1.0813 1.8401 -1.3755 C 0 0 0 0 0 0 1.3009 2.9879 -1.7568 O 0 0 0 0 0 0 1.9898 0.8621 -1.3682 O 0 0 0 0 0 0 3.3009 1.1389 -1.8307 C 0 0 0 0 0 0 -0.4096 7.7167 6.1264 H 0 0 0 0 0 0 -2.1166 7.3636 6.3658 H 0 0 0 0 0 0 -0.9574 6.0457 6.0654 H 0 0 0 0 0 0 -1.9636 7.3553 1.8895 H 0 0 0 0 0 0 -3.7091 6.1296 0.6659 H 0 0 0 0 0 0 -4.8930 4.1808 4.3404 H 0 0 0 0 0 0 -3.1734 5.4106 5.5539 H 0 0 0 0 0 0 -6.0559 3.8662 2.3487 H 0 0 0 0 0 0 -4.3277 1.3320 0.8968 H 0 0 0 0 0 0 -2.1026 0.3015 0.4860 H 0 0 0 0 0 0 -0.9558 3.8014 -1.8103 H 0 0 0 0 0 0 -3.1669 4.7933 -1.3799 H 0 0 0 0 0 0 -0.0268 0.3554 -0.5958 H 0 0 0 0 0 0 3.7668 1.9220 -1.2309 H 0 0 0 0 0 0 3.9175 0.2431 -1.7614 H 0 0 0 0 0 0 3.2845 1.4629 -2.8723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00240440 > -29.0862 > 7.8967e-05 > 1 > ZINC00240440-173 $$$$ ZINC00241030 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.2436 11.8550 -3.6605 C 0 0 0 0 0 0 -3.6662 10.6018 -3.3264 O 0 0 0 0 0 0 -4.1852 9.4667 -3.9103 C 0 0 0 0 0 0 -5.2556 9.4673 -4.8354 C 0 0 0 0 0 0 -5.7214 8.2598 -5.3880 C 0 0 0 0 0 0 -5.1295 7.0255 -5.0267 C 0 0 0 0 0 0 -4.0643 7.0183 -4.0997 C 0 0 0 0 0 0 -3.5979 8.2379 -3.5519 C 0 0 0 0 0 0 -3.5255 5.7389 -3.7944 N 0 0 0 0 0 0 -2.5966 5.3709 -2.8968 C 0 0 0 0 0 0 -2.0078 6.1411 -2.1402 O 0 0 0 0 0 0 -2.2685 3.8765 -2.8432 C 0 0 0 0 0 0 -2.5000 3.2521 -1.4439 C 0 0 1 0 0 0 -3.3927 3.7034 -1.0070 H 0 0 0 0 0 0 -2.8345 1.7489 -1.5607 C 0 0 0 0 0 0 -3.7366 1.3637 -2.2986 O 0 0 0 0 0 0 -2.1206 0.8845 -0.8269 N 0 0 0 0 0 0 -1.0697 1.2689 0.0436 C 0 0 0 0 0 0 -0.3708 0.2883 0.7767 C 0 0 0 0 0 0 0.6755 0.6709 1.6396 C 0 0 0 0 0 0 1.0238 2.0303 1.7700 C 0 0 0 0 0 0 0.3271 3.0128 1.0387 C 0 0 0 0 0 0 -0.7195 2.6345 0.1763 C 0 0 0 0 0 0 -1.3959 3.5580 -0.5297 N 0 0 0 0 0 0 -5.5300 5.8031 -5.5303 O 0 0 0 0 0 0 -6.6228 5.7741 -6.4370 C 0 0 0 0 0 0 -4.1425 12.0692 -4.7253 H 0 0 0 0 0 0 -5.2971 11.8959 -3.3806 H 0 0 0 0 0 0 -3.7273 12.6450 -3.1153 H 0 0 0 0 0 0 -5.7371 10.3833 -5.1406 H 0 0 0 0 0 0 -6.5375 8.3104 -6.0912 H 0 0 0 0 0 0 -2.7805 8.2639 -2.8486 H 0 0 0 0 0 0 -3.9503 4.9934 -4.3263 H 0 0 0 0 0 0 -1.2323 3.7347 -3.1516 H 0 0 0 0 0 0 -2.8704 3.3682 -3.5982 H 0 0 0 0 0 0 -2.3541 -0.0898 -0.9078 H 0 0 0 0 0 0 -0.6293 -0.7561 0.6835 H 0 0 0 0 0 0 1.2123 -0.0795 2.2023 H 0 0 0 0 0 0 1.8266 2.3218 2.4318 H 0 0 0 0 0 0 0.5995 4.0529 1.1437 H 0 0 0 0 0 0 -1.1388 4.5341 -0.4532 H 0 0 0 0 0 0 -6.4007 6.3329 -7.3472 H 0 0 0 0 0 0 -6.8233 4.7423 -6.7256 H 0 0 0 0 0 0 -7.5309 6.1703 -5.9805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00241030 > 13_S_24_15_12_14 > 2.19865 > 0.000100203 > 1 > 13_S_24_15_12_14 > 13_S_24_15_12_14 > ZINC00241030-174 $$$$ ZINC00241720 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.8880 -13.0588 -0.7377 C 0 0 0 0 0 0 1.4051 -12.6978 -0.6149 C 0 0 0 0 0 0 1.2780 -11.2940 -0.4716 O 0 0 0 0 0 0 0.0528 -10.7493 -0.3445 C 0 0 0 0 0 0 -0.9882 -11.4089 -0.3480 O 0 0 0 0 0 0 0.0857 -9.2643 -0.2003 C 0 0 0 0 0 0 -1.1275 -8.5559 -0.0529 C 0 0 0 0 0 0 -1.1297 -7.1545 0.0869 C 0 0 0 0 0 0 0.0815 -6.4319 0.0895 C 0 0 0 0 0 0 1.2991 -7.1356 -0.0687 C 0 0 0 0 0 0 1.2997 -8.5374 -0.2084 C 0 0 0 0 0 0 -0.0013 -5.0188 0.2165 N 0 0 0 0 0 0 0.9590 -4.1345 0.5321 C 0 0 0 0 0 0 2.0950 -4.4228 0.9017 O 0 0 0 0 0 0 0.5142 -2.6991 0.5323 C 0 0 0 0 0 0 -0.3887 -2.2050 -0.4380 C 0 0 0 0 0 0 -0.7801 -0.8500 -0.4249 C 0 0 0 0 0 0 -0.2744 0.0509 0.5372 C 0 0 0 0 0 0 0.6518 -0.4591 1.4944 C 0 0 0 0 0 0 1.0462 -1.8106 1.4899 C 0 0 0 0 0 0 1.1533 0.8369 2.5775 S 0 0 0 0 0 0 0.0956 1.9237 1.6758 C 0 0 0 0 0 0 -0.5800 1.4043 0.6521 N 0 0 0 0 0 0 -0.0148 3.2505 2.0289 N 0 0 0 0 0 0 3.4421 -12.7453 0.1473 H 0 0 0 0 0 0 3.0169 -14.1353 -0.8493 H 0 0 0 0 0 0 3.3383 -12.5760 -1.6054 H 0 0 0 0 0 0 0.9655 -13.1996 0.2485 H 0 0 0 0 0 0 0.8616 -13.0306 -1.5005 H 0 0 0 0 0 0 -2.0676 -9.0901 -0.0458 H 0 0 0 0 0 0 -2.0751 -6.6439 0.1993 H 0 0 0 0 0 0 2.2487 -6.6216 -0.0919 H 0 0 0 0 0 0 2.2473 -9.0437 -0.3232 H 0 0 0 0 0 0 -0.9156 -4.6178 0.0940 H 0 0 0 0 0 0 -0.7784 -2.8559 -1.2082 H 0 0 0 0 0 0 -1.4698 -0.4738 -1.1650 H 0 0 0 0 0 0 1.7606 -2.1712 2.2177 H 0 0 0 0 0 0 -0.5027 3.8849 1.4150 H 0 0 0 0 0 0 0.6262 3.6581 2.6927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00241720 > -8.60618 > 9.08518e-05 > 1 > ZINC00241720-175 $$$$ ZINC00242394 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.9303 -5.7280 2.0113 C 0 0 0 0 0 0 0.8264 -4.6936 0.9076 C 0 0 0 0 0 0 1.8481 -4.5758 -0.0596 C 0 0 0 0 0 0 1.7211 -3.6233 -1.0924 C 0 0 0 0 0 0 0.5743 -2.7971 -1.1233 C 0 0 0 0 0 0 -0.3860 -2.9145 -0.1675 N 0 3 0 0 0 0 -0.2972 -3.8395 0.8242 C 0 0 0 0 0 0 -1.5300 -2.0555 -0.2171 C 0 0 0 0 0 0 -1.4665 -0.6764 -0.2623 C 0 0 0 0 0 0 -3.1219 -0.1166 -0.3722 S 0 0 0 0 0 0 -3.7231 -1.8310 -0.3238 C 0 0 0 0 0 0 -4.9242 -2.0454 -0.3711 O 0 0 0 0 0 0 -2.7146 -2.6896 -0.2362 N 0 5 0 0 0 0 -0.2945 0.1630 -0.1808 C 0 0 0 0 0 0 -0.3463 1.4426 -0.2083 N 0 0 0 0 0 0 0.8241 2.1181 -0.1151 N 0 0 0 0 0 0 0.9302 3.4544 -0.0886 C 0 0 0 0 0 0 -0.0245 4.2285 -0.0917 O 0 0 0 0 0 0 2.3375 3.9613 0.0392 C 0 0 0 0 0 0 3.4219 3.2958 -0.5756 C 0 0 0 0 0 0 4.7100 3.8365 -0.4258 C 0 0 0 0 0 0 4.9650 4.9504 0.2828 N 0 0 0 0 0 0 3.9292 5.5937 0.8542 C 0 0 0 0 0 0 2.6053 5.1403 0.7602 C 0 0 0 0 0 0 1.6408 -5.4049 2.7729 H 0 0 0 0 0 0 -0.0344 -5.8925 2.4939 H 0 0 0 0 0 0 1.2695 -6.6849 1.6121 H 0 0 0 0 0 0 2.7149 -5.2245 -0.0216 H 0 0 0 0 0 0 2.4827 -3.5429 -1.8579 H 0 0 0 0 0 0 0.3783 -2.0646 -1.8935 H 0 0 0 0 0 0 -1.1344 -3.8635 1.5092 H 0 0 0 0 0 0 0.6570 -0.3600 -0.0851 H 0 0 0 0 0 0 1.6683 1.5769 -0.0419 H 0 0 0 0 0 0 3.2833 2.4135 -1.1810 H 0 0 0 0 0 0 5.5607 3.3588 -0.8889 H 0 0 0 0 0 0 4.1640 6.4936 1.4034 H 0 0 0 0 0 0 1.8008 5.6913 1.2282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 6 1 13 -1 M END > ZINC00242394 > 6.30545 > 0.000102725 > 1 > ZINC00242394-176 $$$$ ZINC00242784 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4200 4.0325 -1.2596 C 0 0 0 0 0 0 1.4320 3.1623 -0.5390 C 0 0 0 0 0 0 1.2426 1.9674 0.0302 C 0 0 0 0 0 0 2.5226 1.5453 0.6088 C 0 0 0 0 0 0 2.7689 0.5142 1.2383 O 0 0 0 0 0 0 3.3962 2.5379 0.3176 N 0 0 0 0 0 0 2.7371 3.5528 -0.3844 N 0 0 0 0 0 0 3.1191 4.8964 0.0455 C 0 0 0 0 0 0 4.8153 2.4970 0.4594 C 0 0 0 0 0 0 5.6443 2.9721 -0.5829 C 0 0 0 0 0 0 7.0459 2.9558 -0.4442 C 0 0 0 0 0 0 7.6313 2.4673 0.7392 C 0 0 0 0 0 0 6.8139 1.9945 1.7835 C 0 0 0 0 0 0 5.4122 2.0107 1.6455 C 0 0 0 0 0 0 0.0004 1.3224 0.0701 N 0 0 0 0 0 0 -0.0944 0.0546 0.1062 C 0 0 0 0 0 0 -1.3732 -0.6835 0.1722 C 0 0 0 0 0 0 -2.6151 -0.0045 0.1900 C 0 0 0 0 0 0 -3.8258 -0.7229 0.2591 C 0 0 0 0 0 0 -3.8000 -2.1275 0.3107 C 0 0 0 0 0 0 -2.5730 -2.8115 0.2688 C 0 0 0 0 0 0 -1.3633 -2.0956 0.2122 C 0 0 0 0 0 0 -2.5791 -4.1741 0.2534 O 0 0 0 0 0 0 -4.9527 -2.8439 0.4317 O 0 0 0 0 0 0 -0.0976 3.4455 -2.0186 H 0 0 0 0 0 0 -0.3233 4.4041 -0.5542 H 0 0 0 0 0 0 0.8918 4.8814 -1.7538 H 0 0 0 0 0 0 2.2673 5.5763 0.0283 H 0 0 0 0 0 0 3.5157 4.8994 1.0620 H 0 0 0 0 0 0 3.8819 5.3023 -0.6190 H 0 0 0 0 0 0 5.2063 3.3414 -1.4989 H 0 0 0 0 0 0 7.6720 3.3151 -1.2481 H 0 0 0 0 0 0 8.7067 2.4520 0.8452 H 0 0 0 0 0 0 7.2605 1.6165 2.6917 H 0 0 0 0 0 0 4.7973 1.6454 2.4558 H 0 0 0 0 0 0 0.7997 -0.5746 0.0781 H 0 0 0 0 0 0 -2.6411 1.0759 0.1573 H 0 0 0 0 0 0 -4.7683 -0.1960 0.2866 H 0 0 0 0 0 0 -0.4281 -2.6364 0.1874 H 0 0 0 0 0 0 -3.3418 -4.4927 -0.2074 H 0 0 0 0 0 0 -4.8240 -3.5824 1.0091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00242784 > 33.1179 > 9.57598e-05 > 1 > ZINC00242784-177 $$$$ ZINC00243607 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.2324 3.6188 1.0947 C 0 0 0 0 0 0 3.9716 2.7896 1.2806 C 0 0 0 0 0 0 3.4076 2.7224 2.3732 O 0 0 0 0 0 0 3.5940 2.1714 0.1450 O 0 0 0 0 0 0 2.4321 1.4419 0.1358 C 0 0 0 0 0 0 2.4989 0.0384 0.2368 C 0 0 0 0 0 0 1.3221 -0.7315 0.2064 C 0 0 0 0 0 0 0.0636 -0.1075 0.0617 C 0 0 0 0 0 0 0.0047 1.2984 -0.0605 C 0 0 0 0 0 0 1.1837 2.0856 -0.0327 C 0 0 0 0 0 0 1.1926 3.4589 -0.1685 O 0 0 0 0 0 0 -0.0499 4.1446 -0.1984 C 0 0 0 0 0 0 -1.1850 -0.8997 0.0314 C 0 0 0 0 0 0 -1.2372 -2.1684 0.0956 N 0 0 0 0 0 0 -2.4799 -2.8066 0.0776 C 0 0 0 0 0 0 -3.5407 -2.4313 0.9577 C 0 0 0 0 0 0 -4.7862 -3.1032 0.9377 C 0 0 0 0 0 0 -4.9239 -4.1572 0.0233 C 0 0 0 0 0 0 -3.9014 -4.5364 -0.8187 C 0 0 0 0 0 0 -2.6562 -3.8892 -0.8202 C 0 0 0 0 0 0 -4.3874 -5.6096 -1.5709 N 0 0 0 0 0 0 -3.8648 -6.1062 -2.2737 H 0 0 0 0 0 0 -5.6514 -5.8803 -1.2100 C 0 0 0 0 0 0 -6.3631 -6.7595 -1.6760 O 0 0 0 0 0 0 -5.9951 -5.0118 -0.2460 N 0 0 0 0 0 0 -6.8888 -4.9839 0.2166 H 0 0 0 0 0 0 5.0656 4.3902 0.3435 H 0 0 0 0 0 0 5.5098 4.0995 2.0325 H 0 0 0 0 0 0 6.0564 2.9843 0.7702 H 0 0 0 0 0 0 3.4568 -0.4481 0.3477 H 0 0 0 0 0 0 1.3892 -1.8070 0.2963 H 0 0 0 0 0 0 -0.9624 1.7606 -0.1826 H 0 0 0 0 0 0 0.1342 5.2181 -0.2416 H 0 0 0 0 0 0 -0.6326 3.8753 -1.0802 H 0 0 0 0 0 0 -0.6368 3.9475 0.6998 H 0 0 0 0 0 0 -2.1068 -0.3168 -0.0600 H 0 0 0 0 0 0 -3.4004 -1.6284 1.6668 H 0 0 0 0 0 0 -5.5882 -2.8200 1.6031 H 0 0 0 0 0 0 -1.8615 -4.2020 -1.4815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC00243607 > 9.18919 > 9.15122e-05 > 1 > ZINC00243607-178 $$$$ ZINC00244316 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2391 -8.5162 -2.7179 C 0 0 0 0 0 0 2.6744 -8.1432 -2.3367 C 0 0 0 0 0 0 2.7209 -6.7718 -1.9832 O 0 0 0 0 0 0 3.8932 -6.2237 -1.6102 C 0 0 0 0 0 0 4.9515 -6.8524 -1.5565 O 0 0 0 0 0 0 3.7780 -4.7753 -1.2691 C 0 0 0 0 0 0 4.9290 -4.0674 -0.8560 C 0 0 0 0 0 0 4.8528 -2.6999 -0.5260 C 0 0 0 0 0 0 3.6248 -2.0133 -0.6000 C 0 0 0 0 0 0 2.4711 -2.7153 -1.0162 C 0 0 0 0 0 0 2.5462 -4.0828 -1.3461 C 0 0 0 0 0 0 3.5993 -0.7023 -0.2816 N 0 0 0 0 0 0 2.5043 0.1545 -0.3338 C 0 0 0 0 0 0 1.4247 0.0025 0.6580 C 0 0 0 0 0 0 1.4416 -0.9627 1.6909 C 0 0 0 0 0 0 0.3743 -1.0452 2.6057 C 0 0 0 0 0 0 -0.7128 -0.1577 2.4995 C 0 0 0 0 0 0 -0.7275 0.8149 1.4816 C 0 0 0 0 0 0 0.3379 0.9022 0.5626 C 0 0 0 0 0 0 0.2908 1.8802 -0.4075 O 0 0 0 0 0 0 1.2863 2.0740 -1.3222 C 0 0 0 0 0 0 1.2221 2.9541 -2.1814 O 0 0 0 0 0 0 2.4482 1.1426 -1.2454 C 0 0 0 0 0 0 3.4395 1.3253 -2.1893 N 0 0 0 0 0 0 0.5557 -8.3458 -1.8857 H 0 0 0 0 0 0 0.8922 -7.9244 -3.5653 H 0 0 0 0 0 0 1.1728 -9.5682 -2.9952 H 0 0 0 0 0 0 3.3480 -8.3332 -3.1737 H 0 0 0 0 0 0 3.0121 -8.7538 -1.4979 H 0 0 0 0 0 0 5.8812 -4.5750 -0.7882 H 0 0 0 0 0 0 5.7485 -2.1863 -0.2082 H 0 0 0 0 0 0 1.5168 -2.2145 -1.0881 H 0 0 0 0 0 0 1.6445 -4.5893 -1.6586 H 0 0 0 0 0 0 4.4845 -0.2262 -0.3832 H 0 0 0 0 0 0 2.2736 -1.6439 1.7888 H 0 0 0 0 0 0 0.3932 -1.7878 3.3905 H 0 0 0 0 0 0 -1.5319 -0.2176 3.2015 H 0 0 0 0 0 0 -1.5573 1.5023 1.4056 H 0 0 0 0 0 0 3.1817 2.0041 -2.8964 H 0 0 0 0 0 0 3.8422 0.4822 -2.5665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 23 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00244316 > 11.3964 > 0.000130682 > 1 > ZINC00244316-179 $$$$ ZINC00249385 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -1.5665 5.2859 -3.1337 C 0 0 0 0 0 0 -1.2751 3.7854 -2.9675 C 0 0 0 0 0 0 -0.9541 3.3886 -1.5242 C 0 0 0 0 0 0 -0.8187 4.2240 -0.6344 O 0 0 0 0 0 0 -0.8257 2.0222 -1.3081 N 0 0 0 0 0 0 -0.0541 1.3020 0.0382 S 0 0 0 0 0 0 -0.3759 -0.1307 -0.0366 O 0 0 0 0 0 0 1.3474 1.7460 0.0329 O 0 0 0 0 0 0 -0.8974 2.0064 1.4569 C 0 0 0 0 0 0 -0.2573 2.9696 2.2586 C 0 0 0 0 0 0 -0.9281 3.5104 3.3738 C 0 0 0 0 0 0 -2.2449 3.0900 3.6895 C 0 0 0 0 0 0 -2.8695 2.1127 2.8824 C 0 0 0 0 0 0 -2.1999 1.5733 1.7659 C 0 0 0 0 0 0 -2.9776 3.5722 4.8077 N 0 0 0 0 0 0 -2.7695 4.6652 5.5614 C 0 0 0 0 0 0 -1.9259 5.5297 5.3337 O 0 0 0 0 0 0 -3.7480 4.8336 6.6885 C 0 0 0 0 0 0 -4.2159 3.7182 7.4241 C 0 0 0 0 0 0 -5.1252 3.8965 8.4857 C 0 0 0 0 0 0 -5.5666 5.1891 8.8268 C 0 0 0 0 0 0 -5.0922 6.3052 8.1121 C 0 0 0 0 0 0 -4.1824 6.1276 7.0513 C 0 0 0 0 0 0 -2.4144 5.5944 -2.5206 H 0 0 0 0 0 0 -0.7074 5.8897 -2.8373 H 0 0 0 0 0 0 -1.7995 5.5269 -4.1707 H 0 0 0 0 0 0 -0.4309 3.5058 -3.5984 H 0 0 0 0 0 0 -2.1354 3.2088 -3.3079 H 0 0 0 0 0 0 -0.8716 1.3642 -2.0790 H 0 0 0 0 0 0 0.7421 3.2957 2.0091 H 0 0 0 0 0 0 -0.4076 4.2436 3.9720 H 0 0 0 0 0 0 -3.8689 1.7700 3.1078 H 0 0 0 0 0 0 -2.6719 0.8255 1.1458 H 0 0 0 0 0 0 -3.7985 3.0501 5.0652 H 0 0 0 0 0 0 -3.8708 2.7206 7.1940 H 0 0 0 0 0 0 -5.4784 3.0424 9.0457 H 0 0 0 0 0 0 -6.2610 5.3263 9.6434 H 0 0 0 0 0 0 -5.4209 7.2993 8.3796 H 0 0 0 0 0 0 -3.8144 6.9891 6.5105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00249385 > -23.0971 > 9.16926e-05 > 1 > ZINC00249385-180 $$$$ ZINC00250761 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.9329 5.7608 1.8894 C 0 0 0 0 0 0 4.7009 5.0661 1.3318 C 0 0 0 0 0 0 4.2547 5.3503 0.2196 O 0 0 0 0 0 0 4.1936 4.1568 2.1858 O 0 0 0 0 0 0 3.1241 3.3980 1.7847 C 0 0 0 0 0 0 1.8210 3.7904 2.1510 C 0 0 0 0 0 0 0.7124 3.0229 1.7524 C 0 0 0 0 0 0 0.8995 1.8508 0.9873 C 0 0 0 0 0 0 2.2081 1.4367 0.6607 C 0 0 0 0 0 0 3.3330 2.2044 1.0551 C 0 0 0 0 0 0 4.6376 1.8585 0.7685 O 0 0 0 0 0 0 4.8723 0.7302 -0.0608 C 0 0 0 0 0 0 -0.2444 1.0334 0.5418 C 0 0 0 0 0 0 -1.2956 1.4727 -0.0620 N 0 0 0 0 0 0 -1.3647 2.7782 -0.4323 N 0 0 0 0 0 0 -2.4182 3.3498 -1.0331 C 0 0 0 0 0 0 -3.4750 2.7659 -1.2697 O 0 0 0 0 0 0 -2.2626 4.8166 -1.3237 C 0 0 0 0 0 0 -1.0032 5.3713 -1.6578 C 0 0 0 0 0 0 -0.8818 6.7479 -1.9316 C 0 0 0 0 0 0 -2.0152 7.5802 -1.8878 C 0 0 0 0 0 0 -3.2753 7.0350 -1.5745 C 0 0 0 0 0 0 -3.3966 5.6587 -1.2984 C 0 0 0 0 0 0 -1.8834 8.9099 -2.1555 O 0 0 0 0 0 0 5.6867 6.2802 2.8149 H 0 0 0 0 0 0 6.7147 5.0300 2.0937 H 0 0 0 0 0 0 6.3140 6.4873 1.1721 H 0 0 0 0 0 0 1.6741 4.6893 2.7320 H 0 0 0 0 0 0 -0.2816 3.3342 2.0437 H 0 0 0 0 0 0 2.3291 0.5266 0.0931 H 0 0 0 0 0 0 5.9440 0.6263 -0.2302 H 0 0 0 0 0 0 4.5230 -0.1899 0.4093 H 0 0 0 0 0 0 4.3951 0.8443 -1.0352 H 0 0 0 0 0 0 -0.1847 -0.0391 0.7310 H 0 0 0 0 0 0 -0.5520 3.3410 -0.2353 H 0 0 0 0 0 0 -0.1202 4.7522 -1.7202 H 0 0 0 0 0 0 0.0824 7.1663 -2.1834 H 0 0 0 0 0 0 -4.1566 7.6585 -1.5448 H 0 0 0 0 0 0 -4.3672 5.2432 -1.0642 H 0 0 0 0 0 0 -2.7005 9.3831 -2.1358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 13 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 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 40 1 0 0 0 M END > ZINC00250761 > 18.0243 > 7.97342e-05 > 1 > ZINC00250761-181 $$$$ ZINC00251956 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -9.4737 6.0152 -5.0649 C 0 0 0 0 0 0 -9.4731 4.9527 -6.0073 O 0 0 0 0 0 0 -8.6974 3.8440 -5.7360 C 0 0 0 0 0 0 -7.8950 3.6855 -4.5785 C 0 0 0 0 0 0 -7.1317 2.5120 -4.3848 C 0 0 0 0 0 0 -7.1737 1.4892 -5.3604 C 0 0 0 0 0 0 -7.9679 1.6392 -6.5122 C 0 0 0 0 0 0 -8.7222 2.8112 -6.6925 C 0 0 0 0 0 0 -9.4942 2.9695 -7.8011 O 0 0 0 0 0 0 -6.3103 2.3837 -3.1704 C 0 0 0 0 0 0 -5.5936 1.3433 -2.9351 N 0 0 0 0 0 0 -4.8768 1.3333 -1.7872 N 0 0 0 0 0 0 -4.0473 0.3393 -1.4234 C 0 0 0 0 0 0 -3.8767 -0.6741 -2.0987 O 0 0 0 0 0 0 -3.2983 0.4792 -0.0935 C 0 0 0 0 0 0 -3.0519 1.8646 0.2677 N 0 0 0 0 0 0 -2.0621 2.7166 -0.1832 C 0 0 0 0 0 0 -0.9694 2.6226 -1.0631 C 0 0 0 0 0 0 -0.1692 3.7636 -1.2700 C 0 0 0 0 0 0 -0.4721 4.9701 -0.6018 C 0 0 0 0 0 0 -1.5768 5.0467 0.2746 C 0 0 0 0 0 0 -2.3893 3.9127 0.4930 C 0 0 0 0 0 0 -3.5176 3.7205 1.2724 N 0 0 0 0 0 0 -3.8951 2.4858 1.1398 N 0 0 0 0 0 0 -9.8492 5.6876 -4.0945 H 0 0 0 0 0 0 -8.4766 6.4406 -4.9427 H 0 0 0 0 0 0 -10.1292 6.8106 -5.4195 H 0 0 0 0 0 0 -7.8537 4.4580 -3.8266 H 0 0 0 0 0 0 -6.5976 0.5830 -5.2330 H 0 0 0 0 0 0 -7.9985 0.8566 -7.2562 H 0 0 0 0 0 0 -9.9259 3.8117 -7.7516 H 0 0 0 0 0 0 -6.3236 3.2115 -2.4590 H 0 0 0 0 0 0 -4.9678 2.1490 -1.1989 H 0 0 0 0 0 0 -2.3406 -0.0370 -0.1629 H 0 0 0 0 0 0 -3.8709 -0.0106 0.6948 H 0 0 0 0 0 0 -0.7479 1.6953 -1.5719 H 0 0 0 0 0 0 0.6769 3.7149 -1.9411 H 0 0 0 0 0 0 0.1445 5.8425 -0.7628 H 0 0 0 0 0 0 -1.8061 5.9725 0.7808 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00251956 > 2.18415 > 0.000100192 > 1 > ZINC00251956-182 $$$$ ZINC00253966 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.4971 1.0603 0.6548 C 0 0 0 0 0 0 1.2664 1.9207 0.4039 C 0 0 0 0 0 0 1.4021 3.1312 0.2472 O 0 0 0 0 0 0 0.0901 1.2706 0.3898 N 0 0 0 0 0 0 -1.2168 1.7888 0.1792 C 0 0 0 0 0 0 -1.4762 3.0100 -0.4877 C 0 0 0 0 0 0 -2.8000 3.4527 -0.6762 C 0 0 0 0 0 0 -3.8877 2.6854 -0.1994 C 0 0 0 0 0 0 -3.6279 1.4530 0.4365 C 0 0 0 0 0 0 -2.3047 1.0091 0.6250 C 0 0 0 0 0 0 -5.3063 3.1376 -0.3984 C 0 0 0 0 0 0 -6.2155 2.3242 -0.5591 O 0 0 0 0 0 0 -5.5015 4.4620 -0.3128 N 0 0 0 0 0 0 -6.7084 5.0594 -0.4564 N 0 0 0 0 0 0 -6.7598 6.3381 -0.3348 C 0 0 0 0 0 0 -8.0128 7.1119 -0.4668 C 0 0 0 0 0 0 -7.9211 8.5141 -0.3211 C 0 0 0 0 0 0 -9.0521 9.3463 -0.4281 C 0 0 0 0 0 0 -10.3116 8.7571 -0.6884 C 0 0 0 0 0 0 -10.4216 7.3630 -0.8359 C 0 0 0 0 0 0 -9.2878 6.5368 -0.7279 C 0 0 0 0 0 0 -9.4750 5.1925 -0.8824 O 0 0 0 0 0 0 -8.8458 10.6987 -0.2686 O 0 0 0 0 0 0 -9.9674 11.5644 -0.3710 C 0 0 0 0 0 0 2.5823 0.2813 -0.1027 H 0 0 0 0 0 0 3.4000 1.6706 0.6161 H 0 0 0 0 0 0 2.4450 0.5945 1.6387 H 0 0 0 0 0 0 0.1373 0.2884 0.6065 H 0 0 0 0 0 0 -0.6726 3.6180 -0.8764 H 0 0 0 0 0 0 -2.9655 4.3794 -1.2057 H 0 0 0 0 0 0 -4.4525 0.8451 0.7833 H 0 0 0 0 0 0 -2.1379 0.0640 1.1209 H 0 0 0 0 0 0 -4.7142 5.0608 -0.1189 H 0 0 0 0 0 0 -5.8468 6.8978 -0.1240 H 0 0 0 0 0 0 -6.9658 8.9774 -0.1222 H 0 0 0 0 0 0 -11.2093 9.3489 -0.7798 H 0 0 0 0 0 0 -11.3867 6.9197 -1.0343 H 0 0 0 0 0 0 -8.6600 4.7069 -0.7937 H 0 0 0 0 0 0 -10.4289 11.5044 -1.3576 H 0 0 0 0 0 0 -10.7142 11.3415 0.3922 H 0 0 0 0 0 0 -9.6420 12.5939 -0.2221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00253966 > 11.8163 > 3.90006e-05 > 1 > ZINC00253966-183 $$$$ ZINC00257702 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.0357 -3.2318 -0.3198 C 0 0 0 0 0 0 3.0604 -2.1328 -0.0286 C 0 0 0 0 0 0 1.6555 -2.1111 -0.2733 C 0 0 0 0 0 0 1.2835 -0.8790 0.1784 C 0 0 0 0 0 0 2.4006 -0.2434 0.6684 N 0 0 0 0 0 0 2.4312 0.6527 1.1322 H 0 0 0 0 0 0 3.5002 -1.0117 0.5352 N 0 0 0 0 0 0 -0.0946 -0.3401 0.1466 C 0 0 0 0 0 0 -1.0670 -1.0902 0.0673 O 0 0 0 0 0 0 -0.2030 0.9981 0.1438 N 0 0 0 0 0 0 -1.3876 1.6544 0.1310 N 0 0 0 0 0 0 -1.3625 2.9367 0.0656 C 0 0 0 0 0 0 -2.6046 3.7137 0.0453 C 0 0 0 0 0 0 -2.7568 5.1317 -0.0063 C 0 0 0 0 0 0 -4.0271 5.5111 -0.0012 N 0 0 0 0 0 0 -4.7642 4.3738 0.0394 N 0 0 0 0 0 0 -3.9049 3.2891 0.0753 C 0 0 0 0 0 0 -4.3212 1.9929 0.1488 O 0 0 0 0 0 0 -6.1850 4.4375 0.0569 C 0 0 0 0 0 0 -6.9711 3.3917 -0.4790 C 0 0 0 0 0 0 -8.3778 3.4709 -0.4590 C 0 0 0 0 0 0 -9.0136 4.5989 0.0931 C 0 0 0 0 0 0 -8.2410 5.6495 0.6226 C 0 0 0 0 0 0 -6.8345 5.5696 0.6025 C 0 0 0 0 0 0 -1.6904 6.1884 -0.0575 C 0 0 0 0 0 0 4.5159 -3.5788 0.5950 H 0 0 0 0 0 0 3.5418 -4.0861 -0.7820 H 0 0 0 0 0 0 4.8172 -2.8901 -0.9983 H 0 0 0 0 0 0 1.0188 -2.8676 -0.7090 H 0 0 0 0 0 0 0.6281 1.5645 0.1041 H 0 0 0 0 0 0 -0.4168 3.4792 0.0230 H 0 0 0 0 0 0 -3.5419 1.4506 0.1704 H 0 0 0 0 0 0 -6.5034 2.5228 -0.9166 H 0 0 0 0 0 0 -8.9676 2.6646 -0.8701 H 0 0 0 0 0 0 -10.0924 4.6592 0.1078 H 0 0 0 0 0 0 -8.7249 6.5184 1.0441 H 0 0 0 0 0 0 -6.2509 6.3819 1.0108 H 0 0 0 0 0 0 -1.0519 6.0579 -0.9308 H 0 0 0 0 0 0 -2.1208 7.1892 -0.1132 H 0 0 0 0 0 0 -1.0605 6.1516 0.8310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 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 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 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 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00257702 > 17.1172 > 0.000113389 > 1 > ZINC00257702-184 $$$$ ZINC00257702 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.0290 -3.3236 -0.0521 C 0 0 0 0 0 0 3.0542 -2.1963 -0.0306 C 0 0 0 0 0 0 1.6880 -2.1884 -0.0453 C 0 0 0 0 0 0 1.3386 -0.8067 -0.0097 C 0 0 0 0 0 0 2.4101 -0.0161 0.0244 N 0 0 0 0 0 0 4.4083 -0.5559 0.0308 H 0 0 0 0 0 0 3.4482 -0.8770 0.0112 N 0 0 0 0 0 0 -0.0995 -0.3683 -0.0128 C 0 0 0 0 0 0 -1.0356 -1.1692 -0.0462 O 0 0 0 0 0 0 -0.2411 0.9616 0.0240 N 0 0 0 0 0 0 -1.4266 1.6162 0.0298 N 0 0 0 0 0 0 -1.3892 2.8991 0.0669 C 0 0 0 0 0 0 -2.6229 3.6896 0.0763 C 0 0 0 0 0 0 -2.7605 5.1090 0.1235 C 0 0 0 0 0 0 -4.0274 5.5013 0.1278 N 0 0 0 0 0 0 -4.7754 4.3716 0.0719 N 0 0 0 0 0 0 -3.9270 3.2781 0.0492 C 0 0 0 0 0 0 -4.3551 1.9840 0.0232 O 0 0 0 0 0 0 -6.1956 4.4487 0.0637 C 0 0 0 0 0 0 -6.9789 3.4510 -0.5607 C 0 0 0 0 0 0 -8.3849 3.5431 -0.5652 C 0 0 0 0 0 0 -9.0228 4.6363 0.0509 C 0 0 0 0 0 0 -8.2527 5.6394 0.6691 C 0 0 0 0 0 0 -6.8470 5.5466 0.6733 C 0 0 0 0 0 0 -1.6822 6.1534 0.1716 C 0 0 0 0 0 0 4.6566 -3.3128 0.8392 H 0 0 0 0 0 0 3.5119 -4.2829 -0.0849 H 0 0 0 0 0 0 4.6757 -3.2627 -0.9275 H 0 0 0 0 0 0 1.0165 -3.0346 -0.0766 H 0 0 0 0 0 0 0.6137 1.5020 0.0488 H 0 0 0 0 0 0 -0.4371 3.4318 0.0927 H 0 0 0 0 0 0 -3.5785 1.4371 0.0362 H 0 0 0 0 0 0 -6.5090 2.6101 -1.0478 H 0 0 0 0 0 0 -8.9725 2.7735 -1.0442 H 0 0 0 0 0 0 -10.1010 4.7066 0.0469 H 0 0 0 0 0 0 -8.7380 6.4817 1.1401 H 0 0 0 0 0 0 -6.2650 6.3221 1.1499 H 0 0 0 0 0 0 -1.0293 6.0814 -0.6979 H 0 0 0 0 0 0 -2.1002 7.1608 0.1854 H 0 0 0 0 0 0 -1.0684 6.0404 1.0649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 29 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 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 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00257702 > 27.7429 > 0.000130618 > 1 > ZINC00257702-185 $$$$ ZINC00260968 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.8214 2.1042 0.7537 C 0 0 0 0 0 0 2.8126 1.3784 0.0667 O 0 0 0 0 0 0 1.5277 1.8808 0.0848 C 0 0 0 0 0 0 1.1440 3.0853 0.7221 C 0 0 0 0 0 0 -0.1969 3.5159 0.6823 C 0 0 0 0 0 0 -1.1801 2.7513 0.0193 C 0 0 0 0 0 0 -0.7947 1.5527 -0.6283 C 0 0 0 0 0 0 0.5470 1.1287 -0.5891 C 0 0 0 0 0 0 0.9295 -0.0212 -1.2099 O 0 0 0 0 0 0 -2.5074 3.2629 0.0043 N 0 0 0 0 0 0 -3.6623 2.6004 -0.1726 C 0 0 0 0 0 0 -3.7508 1.3834 -0.3258 O 0 0 0 0 0 0 -4.9282 3.4600 -0.1486 C 0 0 0 0 0 0 -6.1240 2.6214 -0.2494 N 0 0 0 0 0 0 -6.7588 2.3649 -1.4168 C 0 0 0 0 0 0 -6.4416 2.7251 -2.5502 O 0 0 0 0 0 0 -7.9780 1.5946 -1.0677 C 0 0 0 0 0 0 -8.9791 1.0522 -1.8903 C 0 0 0 0 0 0 -10.0365 0.3667 -1.2439 C 0 0 0 0 0 0 -10.0683 0.2453 0.1718 C 0 0 0 0 0 0 -9.0433 0.8068 0.9718 C 0 0 0 0 0 0 -8.0086 1.4772 0.2989 C 0 0 0 0 0 0 -6.8091 2.1722 0.8275 C 0 0 0 0 0 0 -6.5420 2.3321 2.0185 O 0 0 0 0 0 0 3.5977 2.1881 1.8181 H 0 0 0 0 0 0 4.7717 1.5789 0.6578 H 0 0 0 0 0 0 3.9525 3.1015 0.3316 H 0 0 0 0 0 0 1.8597 3.6980 1.2474 H 0 0 0 0 0 0 -0.4626 4.4386 1.1770 H 0 0 0 0 0 0 -1.5085 0.9477 -1.1675 H 0 0 0 0 0 0 1.8573 -0.1471 -1.0656 H 0 0 0 0 0 0 -2.5984 4.2455 0.2033 H 0 0 0 0 0 0 -4.9513 4.0451 0.7723 H 0 0 0 0 0 0 -4.8906 4.1728 -0.9741 H 0 0 0 0 0 0 -8.9367 1.1558 -2.9656 H 0 0 0 0 0 0 -10.8289 -0.0702 -1.8350 H 0 0 0 0 0 0 -10.8846 -0.2828 0.6439 H 0 0 0 0 0 0 -9.0494 0.7256 2.0499 H 0 0 0 0 0 0 1 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 10 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 24 2 0 0 0 M END > ZINC00260968 > -10.7488 > 8.28064e-05 > 1 > ZINC00260968-186 $$$$ ZINC00261822 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3494 14.3057 0.9286 C 0 0 0 0 0 0 3.2931 13.0756 0.8863 C 0 0 0 0 0 0 4.0086 13.0351 2.2589 C 0 0 0 0 0 0 4.3253 13.3653 -0.2312 C 0 0 0 0 0 0 2.5976 11.7684 0.6247 N 0 0 0 0 0 0 1.2538 11.5703 0.4339 C 0 0 0 0 0 0 0.3272 12.3807 0.4326 O 0 0 0 0 0 0 1.0448 10.1194 0.2132 C 0 0 0 0 0 0 -0.1343 9.4001 -0.0396 C 0 0 0 0 0 0 -0.0080 8.0007 -0.2189 C 0 0 0 0 0 0 1.2640 7.3585 -0.1342 C 0 0 0 0 0 0 2.4300 8.1312 0.1088 C 0 0 0 0 0 0 2.2657 9.5156 0.2820 C 0 0 0 0 0 0 3.2664 10.5751 0.5475 C 0 0 0 0 0 0 4.4711 10.3534 0.6715 O 0 0 0 0 0 0 1.3945 5.8766 -0.3433 C 0 0 0 0 0 0 2.3995 5.4112 -0.8764 O 0 0 0 0 0 0 0.3863 5.1512 0.1700 N 0 0 0 0 0 0 0.1734 3.7445 0.1403 C 0 0 0 0 0 0 -0.8079 3.2234 1.0116 C 0 0 0 0 0 0 -1.0878 1.8433 1.0298 C 0 0 0 0 0 0 -0.3923 0.9710 0.1725 C 0 0 0 0 0 0 0.5816 1.4785 -0.7059 C 0 0 0 0 0 0 0.8623 2.8598 -0.7274 C 0 0 0 0 0 0 1.2468 0.6240 -1.5349 O 0 0 0 0 0 0 1.6048 14.2251 1.7221 H 0 0 0 0 0 0 2.9029 15.2264 1.1183 H 0 0 0 0 0 0 1.8225 14.4517 -0.0156 H 0 0 0 0 0 0 4.8073 12.2940 2.2969 H 0 0 0 0 0 0 4.4721 13.9945 2.4930 H 0 0 0 0 0 0 3.3110 12.8089 3.0663 H 0 0 0 0 0 0 3.8556 13.3751 -1.2157 H 0 0 0 0 0 0 4.7995 14.3376 -0.0911 H 0 0 0 0 0 0 5.1335 12.6341 -0.2599 H 0 0 0 0 0 0 -1.0900 9.9024 -0.1037 H 0 0 0 0 0 0 -0.8968 7.4269 -0.4405 H 0 0 0 0 0 0 3.4111 7.6767 0.1581 H 0 0 0 0 0 0 -0.2934 5.6918 0.6785 H 0 0 0 0 0 0 -1.3532 3.8743 1.6797 H 0 0 0 0 0 0 -1.8362 1.4506 1.7023 H 0 0 0 0 0 0 -0.6058 -0.0883 0.1864 H 0 0 0 0 0 0 1.6037 3.2257 -1.4206 H 0 0 0 0 0 0 1.9152 1.0457 -2.0536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00261822 > 62.5792 > 3.54045e-05 > 1 > ZINC00261822-187 $$$$ ZINC00262118 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.0999 10.3348 0.5522 C 0 0 0 0 0 0 -8.9860 9.3087 0.7076 C 0 0 0 0 0 0 -7.9253 9.6445 1.2281 O 0 0 0 0 0 0 -9.2602 8.0721 0.2641 N 0 0 0 0 0 0 -8.4433 6.9110 0.2550 C 0 0 0 0 0 0 -7.0261 6.9533 0.2770 C 0 0 0 0 0 0 -6.2772 5.7622 0.1877 C 0 0 0 0 0 0 -6.9780 4.5446 0.0657 C 0 0 0 0 0 0 -8.3794 4.4683 0.0390 C 0 0 0 0 0 0 -9.1133 5.6658 0.1451 C 0 0 0 0 0 0 -10.4546 5.6245 0.1554 N 0 0 0 0 0 0 -6.0539 3.5218 -0.0143 O 0 0 0 0 0 0 -4.8495 4.1758 0.0617 C 0 0 0 0 0 0 -4.9208 5.5122 0.1804 N 0 0 0 0 0 0 -3.6310 3.3668 0.0056 C 0 0 0 0 0 0 -3.6933 1.9623 -0.1301 C 0 0 0 0 0 0 -2.5112 1.1966 -0.1824 C 0 0 0 0 0 0 -1.2446 1.8183 -0.1000 C 0 0 0 0 0 0 -1.1847 3.2261 0.0362 C 0 0 0 0 0 0 -2.3676 3.9905 0.0882 C 0 0 0 0 0 0 -0.0132 0.9770 -0.1585 C 0 0 0 0 0 0 -0.0324 -0.2494 -0.2767 O 0 0 0 0 0 0 1.1209 1.6950 -0.0689 O 0 0 0 0 0 0 2.3689 1.0259 -0.1103 C 0 0 0 0 0 0 -10.9699 10.0477 1.1424 H 0 0 0 0 0 0 -9.7638 11.3135 0.8961 H 0 0 0 0 0 0 -10.3948 10.4256 -0.4931 H 0 0 0 0 0 0 -10.1874 7.9044 -0.0960 H 0 0 0 0 0 0 -6.4920 7.8880 0.3522 H 0 0 0 0 0 0 -8.8535 3.5048 -0.0548 H 0 0 0 0 0 0 -10.9034 6.2620 0.7978 H 0 0 0 0 0 0 -10.8879 4.7122 0.1667 H 0 0 0 0 0 0 -4.6490 1.4627 -0.1952 H 0 0 0 0 0 0 -2.5812 0.1225 -0.2867 H 0 0 0 0 0 0 -0.2345 3.7366 0.1024 H 0 0 0 0 0 0 -2.3061 5.0649 0.1927 H 0 0 0 0 0 0 2.4888 0.4853 -1.0501 H 0 0 0 0 0 0 3.1809 1.7479 -0.0261 H 0 0 0 0 0 0 2.4565 0.3160 0.7132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00262118 > -24.6931 > 0.000119123 > 1 > ZINC00262118-188 $$$$ ZINC00263080 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -13.5987 -0.7146 8.3879 C 0 0 0 0 0 0 -12.3188 -0.2245 7.7250 C 0 0 0 0 0 0 -11.7290 -0.9586 6.9371 O 0 0 0 0 0 0 -11.9021 1.0015 8.0830 N 0 0 0 0 0 0 -10.7651 1.7107 7.6142 C 0 0 0 0 0 0 -10.1629 2.6408 8.4870 C 0 0 0 0 0 0 -9.0491 3.3926 8.0680 C 0 0 0 0 0 0 -8.5324 3.2251 6.7691 C 0 0 0 0 0 0 -9.1301 2.3019 5.8807 C 0 0 0 0 0 0 -10.2541 1.5609 6.3035 C 0 0 0 0 0 0 -8.6150 2.1337 4.4824 C 0 0 0 0 0 0 -9.3828 1.9864 3.5328 O 0 0 0 0 0 0 -7.2787 2.1059 4.3711 N 0 0 0 0 0 0 -6.6205 1.9718 3.1951 N 0 0 0 0 0 0 -5.3369 1.9162 3.2316 C 0 0 0 0 0 0 -4.5003 1.7715 2.0212 C 0 0 0 0 0 0 -3.1003 1.7379 2.2074 C 0 0 0 0 0 0 -2.2110 1.6044 1.1236 C 0 0 0 0 0 0 -2.7391 1.5016 -0.1846 C 0 0 0 0 0 0 -4.1301 1.5328 -0.3886 C 0 0 0 0 0 0 -5.0136 1.6660 0.6983 C 0 0 0 0 0 0 -6.3508 1.6869 0.4196 O 0 0 0 0 0 0 -0.8665 1.5837 1.4220 O 0 0 0 0 0 0 0.0553 1.4419 0.3505 C 0 0 0 0 0 0 -14.4218 -0.0287 8.1879 H 0 0 0 0 0 0 -13.8737 -1.6957 7.9991 H 0 0 0 0 0 0 -13.4631 -0.8026 9.4656 H 0 0 0 0 0 0 -12.4299 1.4481 8.8147 H 0 0 0 0 0 0 -10.5465 2.7825 9.4869 H 0 0 0 0 0 0 -8.5960 4.1049 8.7424 H 0 0 0 0 0 0 -7.6917 3.8266 6.4541 H 0 0 0 0 0 0 -10.7177 0.8785 5.6036 H 0 0 0 0 0 0 -6.7182 2.1666 5.2063 H 0 0 0 0 0 0 -4.8209 1.9765 4.1915 H 0 0 0 0 0 0 -2.6834 1.8152 3.2008 H 0 0 0 0 0 0 -2.1024 1.3977 -1.0496 H 0 0 0 0 0 0 -4.5268 1.4530 -1.3904 H 0 0 0 0 0 0 -6.8797 1.7645 1.2085 H 0 0 0 0 0 0 -0.0927 0.5009 -0.1811 H 0 0 0 0 0 0 1.0705 1.4394 0.7471 H 0 0 0 0 0 0 -0.0210 2.2714 -0.3537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00263080 > 9.11003 > 8.46568e-05 > 1 > ZINC00263080-189 $$$$ ZINC00264610 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0850 -0.6293 1.7412 C 0 0 0 0 0 0 -0.0497 0.1493 1.4034 O 0 0 0 0 0 0 -0.3256 1.2531 2.1203 C 0 0 0 0 0 0 0.3606 1.6376 3.0680 O 0 0 0 0 0 0 -1.5485 1.9676 1.6475 C 0 0 0 0 0 0 -2.3158 1.4982 0.5542 C 0 0 0 0 0 0 -3.4661 2.1958 0.1341 C 0 0 0 0 0 0 -3.8644 3.3785 0.7900 C 0 0 0 0 0 0 -3.1113 3.8409 1.8925 C 0 0 0 0 0 0 -1.9615 3.1441 2.3128 C 0 0 0 0 0 0 -5.0696 4.0899 0.3237 C 0 0 0 0 0 0 -5.1527 5.3534 0.0788 N 0 0 0 0 0 0 -4.0379 6.1273 0.1442 N 0 0 0 0 0 0 -4.0210 7.4580 -0.0277 C 0 0 0 0 0 0 -5.0360 8.1331 -0.1942 O 0 0 0 0 0 0 -2.6899 8.0992 0.0624 C 0 0 0 0 0 0 -2.4717 9.4213 0.3162 C 0 0 0 0 0 0 -1.0492 9.5275 0.3097 C 0 0 0 0 0 0 -0.4560 8.3585 0.0603 N 0 0 0 0 0 0 -1.4702 7.4831 -0.0960 N 0 0 0 0 0 0 -1.3087 6.5183 -0.3470 H 0 0 0 0 0 0 -0.2373 10.7174 0.5330 C 0 0 0 0 0 0 1.1138 10.9302 0.5442 C 0 0 0 0 0 0 1.3042 12.3130 0.8218 C 0 0 0 0 0 0 0.0524 12.8428 0.9599 C 0 0 0 0 0 0 -0.8985 11.8836 0.7873 O 0 0 0 0 0 0 1.0077 -1.0062 2.7620 H 0 0 0 0 0 0 1.1648 -1.4826 1.0679 H 0 0 0 0 0 0 1.9996 -0.0408 1.6562 H 0 0 0 0 0 0 -2.0330 0.5980 0.0269 H 0 0 0 0 0 0 -4.0370 1.8203 -0.7039 H 0 0 0 0 0 0 -3.4207 4.7250 2.4335 H 0 0 0 0 0 0 -1.3983 3.5129 3.1599 H 0 0 0 0 0 0 -5.9633 3.4860 0.1616 H 0 0 0 0 0 0 -3.1849 5.6398 0.3624 H 0 0 0 0 0 0 -3.2105 10.1913 0.4831 H 0 0 0 0 0 0 1.8619 10.1707 0.3710 H 0 0 0 0 0 0 2.2371 12.8507 0.9088 H 0 0 0 0 0 0 -0.3258 13.8329 1.1706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC00264610 > 35.1354 > 0.000105259 > 1 > ZINC00264610-190 $$$$ ZINC00264694 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.0086 11.5377 -9.0643 C 0 0 0 0 0 0 0.0562 10.7859 -7.7497 C 0 0 0 0 0 0 -0.1653 9.3940 -7.7236 C 0 0 0 0 0 0 -0.1251 8.6903 -6.5043 C 0 0 0 0 0 0 0.1372 9.3798 -5.2969 C 0 0 0 0 0 0 0.3560 10.7725 -5.3265 C 0 0 0 0 0 0 0.3154 11.4748 -6.5474 C 0 0 0 0 0 0 0.6079 11.4358 -4.1566 O 0 0 0 0 0 0 0.2023 8.7816 -4.0133 N 0 0 0 0 0 0 0.0475 7.5052 -3.6348 C 0 0 0 0 0 0 -0.1954 6.5693 -4.3961 O 0 0 0 0 0 0 0.1924 7.2418 -2.1382 C 0 0 0 0 0 0 0.0029 5.7611 -1.7837 C 0 0 0 0 0 0 0.1901 5.5332 0.0077 S 0 0 0 0 0 0 -0.9111 6.2626 0.6522 O 0 0 0 0 0 0 1.5814 5.8693 0.3417 O 0 0 0 0 0 0 -0.0553 3.7786 0.2605 C 0 0 0 0 0 0 1.0449 2.9026 0.1798 C 0 0 0 0 0 0 0.8446 1.5162 0.3381 C 0 0 0 0 0 0 -0.4532 1.0141 0.5672 C 0 0 0 0 0 0 -1.5526 1.8944 0.6370 C 0 0 0 0 0 0 -1.3550 3.2812 0.4790 C 0 0 0 0 0 0 -1.0018 11.9007 -9.2541 H 0 0 0 0 0 0 0.6849 12.3930 -9.0502 H 0 0 0 0 0 0 0.3022 10.8927 -9.8931 H 0 0 0 0 0 0 -0.3683 8.8554 -8.6383 H 0 0 0 0 0 0 -0.2990 7.6257 -6.5242 H 0 0 0 0 0 0 0.4814 12.5416 -6.5700 H 0 0 0 0 0 0 0.7402 12.3633 -4.2816 H 0 0 0 0 0 0 0.4002 9.4587 -3.2893 H 0 0 0 0 0 0 -0.5391 7.8453 -1.5990 H 0 0 0 0 0 0 1.1792 7.5741 -1.8131 H 0 0 0 0 0 0 0.7406 5.1387 -2.2872 H 0 0 0 0 0 0 -0.9869 5.4113 -2.0720 H 0 0 0 0 0 0 2.0339 3.3014 0.0036 H 0 0 0 0 0 0 1.6853 0.8393 0.2845 H 0 0 0 0 0 0 -0.6056 -0.0491 0.6897 H 0 0 0 0 0 0 -2.5462 1.5068 0.8121 H 0 0 0 0 0 0 -2.1884 3.9675 0.5300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 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 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC00264694 > -50.669 > 8.70215e-05 > 1 > ZINC00264694-191 $$$$ ZINC00266266 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.0251 -2.3618 -5.0881 C 0 0 0 0 0 0 4.7412 -1.8826 -3.7824 O 0 0 0 0 0 0 5.6639 -2.1098 -2.7815 C 0 0 0 0 0 0 6.8822 -2.8058 -2.9809 C 0 0 0 0 0 0 7.7909 -3.0110 -1.9185 C 0 0 0 0 0 0 7.4643 -2.5076 -0.6425 C 0 0 0 0 0 0 6.2582 -1.8149 -0.4309 C 0 0 0 0 0 0 5.3493 -1.6107 -1.4974 C 0 0 0 0 0 0 4.1508 -0.9417 -1.3649 O 0 0 0 0 0 0 3.7794 -0.4442 -0.0861 C 0 0 0 0 0 0 2.4276 0.2494 -0.0990 C 0 0 0 0 0 0 1.5667 0.1455 -1.2137 C 0 0 0 0 0 0 0.3124 0.7870 -1.2041 C 0 0 0 0 0 0 -0.0896 1.5328 -0.0793 C 0 0 0 0 0 0 0.7630 1.6360 1.0367 C 0 0 0 0 0 0 2.0174 0.9945 1.0268 C 0 0 0 0 0 0 9.0569 -3.7337 -2.1239 C 0 0 0 0 0 0 10.0756 -4.0238 -1.1715 C 0 0 0 0 0 0 11.0025 -4.7044 -1.9025 C 0 0 0 0 0 0 10.6216 -4.8402 -3.1951 O 0 0 0 0 0 0 9.3756 -4.2151 -3.3236 N 0 0 0 0 0 0 12.2722 -5.2357 -1.3665 C 0 0 0 0 0 0 12.5982 -5.1016 -0.1912 O 0 0 0 0 0 0 13.0471 -5.8716 -2.2350 N 0 0 0 0 0 0 5.1228 -3.4481 -5.1021 H 0 0 0 0 0 0 4.2035 -2.0971 -5.7536 H 0 0 0 0 0 0 5.9329 -1.9101 -5.4905 H 0 0 0 0 0 0 7.1407 -3.1948 -3.9531 H 0 0 0 0 0 0 8.1396 -2.6494 0.1877 H 0 0 0 0 0 0 6.0544 -1.4489 0.5631 H 0 0 0 0 0 0 4.5261 0.2711 0.2624 H 0 0 0 0 0 0 3.7295 -1.2629 0.6333 H 0 0 0 0 0 0 1.8657 -0.4257 -2.0815 H 0 0 0 0 0 0 -0.3401 0.7053 -2.0612 H 0 0 0 0 0 0 -1.0517 2.0245 -0.0729 H 0 0 0 0 0 0 0.4546 2.2069 1.9005 H 0 0 0 0 0 0 2.6662 1.0763 1.8867 H 0 0 0 0 0 0 10.1386 -3.7833 -0.1221 H 0 0 0 0 0 0 12.7317 -5.9537 -3.1894 H 0 0 0 0 0 0 13.9222 -6.2511 -1.9168 H 0 0 0 0 0 0 1 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 17 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00266266 > -3.57528 > 0.000104582 > 1 > ZINC00266266-192 $$$$ ZINC00268949 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.3168 -0.1296 -0.6743 C 0 0 0 0 0 0 0.0249 1.3537 -0.6399 C 0 0 0 0 0 0 1.1281 1.7228 -1.0322 O 0 0 0 0 0 0 -0.9434 2.1651 -0.1803 N 0 0 0 0 0 0 -0.9418 3.5788 -0.0222 C 0 0 0 0 0 0 0.2287 4.3741 -0.0264 C 0 0 0 0 0 0 0.1471 5.7692 0.1510 C 0 0 0 0 0 0 -1.1052 6.4004 0.3436 C 0 0 0 0 0 0 -2.2697 5.6003 0.3586 C 0 0 0 0 0 0 -2.1885 4.2058 0.1806 C 0 0 0 0 0 0 -1.2338 7.8764 0.5349 C 0 0 0 0 0 0 -2.3202 8.4262 0.7235 O 0 0 0 0 0 0 0.0564 8.7001 0.4871 C 0 0 0 0 0 0 -0.2048 10.4850 0.7152 S 0 0 0 0 0 0 1.4071 11.1646 0.6092 C 0 0 0 0 0 0 1.5973 12.5028 0.7305 N 0 0 0 0 0 0 2.9214 12.5422 0.5875 C 0 0 0 0 0 0 3.4417 11.3207 0.4000 N 0 0 0 0 0 0 4.4216 11.1126 0.2686 H 0 0 0 0 0 0 2.4619 10.3860 0.4098 N 0 0 0 0 0 0 3.7102 13.7646 0.6294 C 0 0 0 0 0 0 3.3725 15.0774 0.8059 C 0 0 0 0 0 0 4.5868 15.8173 0.7495 C 0 0 0 0 0 0 5.5773 14.8991 0.5424 C 0 0 0 0 0 0 5.0599 13.6410 0.4667 O 0 0 0 0 0 0 0.5350 -0.7060 -1.0371 H 0 0 0 0 0 0 -0.5686 -0.4893 0.3232 H 0 0 0 0 0 0 -1.1588 -0.3137 -1.3413 H 0 0 0 0 0 0 -1.8103 1.7073 0.0490 H 0 0 0 0 0 0 1.2072 3.9369 -0.1580 H 0 0 0 0 0 0 1.0681 6.3325 0.1367 H 0 0 0 0 0 0 -3.2386 6.0577 0.5071 H 0 0 0 0 0 0 -3.0998 3.6258 0.1962 H 0 0 0 0 0 0 0.7335 8.3482 1.2649 H 0 0 0 0 0 0 0.5448 8.5422 -0.4740 H 0 0 0 0 0 0 2.3678 15.4463 0.9563 H 0 0 0 0 0 0 4.7180 16.8855 0.8479 H 0 0 0 0 0 0 6.6504 14.9671 0.4305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC00268949 > -4.66903 > 7.17877e-05 > 1 > ZINC00268949-193 $$$$ ZINC00269543 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.1539 7.8949 7.5162 C 0 0 0 0 0 0 -7.9278 7.2455 6.1578 C 0 0 0 0 0 0 -8.8739 6.7168 5.5816 O 0 0 0 0 0 0 -6.6679 7.2884 5.6914 N 0 0 0 0 0 0 -6.1457 6.7853 4.4681 C 0 0 0 0 0 0 -6.9391 6.5162 3.3280 C 0 0 0 0 0 0 -6.3445 6.0406 2.1432 C 0 0 0 0 0 0 -4.9519 5.8179 2.0719 C 0 0 0 0 0 0 -4.1570 6.1126 3.2044 C 0 0 0 0 0 0 -4.7507 6.5914 4.3889 C 0 0 0 0 0 0 -4.3610 5.3298 0.7931 C 0 0 0 0 0 0 -4.9324 5.4432 -0.2926 O 0 0 0 0 0 0 -2.9718 4.6747 0.8580 C 0 0 0 0 0 0 -2.7119 3.5200 -0.1398 C 0 0 1 0 0 0 -1.3975 2.8315 0.1596 C 0 0 0 0 0 0 -0.1011 3.3751 0.1194 C 0 0 0 0 0 0 0.9847 2.5290 0.4427 C 0 0 0 0 0 0 0.7653 1.1727 0.7909 C 0 0 0 0 0 0 -0.5422 0.6366 0.8169 C 0 0 0 0 0 0 -1.6030 1.4988 0.4925 C 0 0 0 0 0 0 -2.9672 1.2194 0.4293 N 0 0 0 0 0 0 -3.6552 2.3076 0.0710 C 0 0 0 0 0 0 -4.8707 2.3468 -0.0945 O 0 0 0 0 0 0 -2.7627 3.9574 -1.4847 O 0 0 0 0 0 0 -7.8682 8.9464 7.4919 H 0 0 0 0 0 0 -9.2074 7.8369 7.7924 H 0 0 0 0 0 0 -7.5737 7.3864 8.2859 H 0 0 0 0 0 0 -5.9931 7.6961 6.3171 H 0 0 0 0 0 0 -8.0073 6.6757 3.3336 H 0 0 0 0 0 0 -6.9699 5.8413 1.2834 H 0 0 0 0 0 0 -3.0843 5.9908 3.1813 H 0 0 0 0 0 0 -4.1203 6.8068 5.2393 H 0 0 0 0 0 0 -2.8392 4.2710 1.8609 H 0 0 0 0 0 0 -2.2195 5.4514 0.7291 H 0 0 0 0 0 0 0.0553 4.4062 -0.1626 H 0 0 0 0 0 0 1.9923 2.9190 0.4162 H 0 0 0 0 0 0 1.6075 0.5395 1.0300 H 0 0 0 0 0 0 -0.7123 -0.3995 1.0716 H 0 0 0 0 0 0 -3.3694 0.3100 0.5863 H 0 0 0 0 0 0 -3.6687 4.1989 -1.6485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 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 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 M END > ZINC00269543 > 14_R_24_22_15_13 > 16.0563 > 7.29821e-05 > 1 > 14_R_24_22_15_13 > 14_R_24_22_15_13 > ZINC00269543-194 $$$$ ZINC00269547 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.7065 3.9493 -0.1538 C 0 0 0 0 0 0 -1.2550 3.5102 -0.0180 C 0 0 0 0 0 0 -0.3660 4.3556 -0.0697 O 0 0 0 0 0 0 -1.0558 2.1900 0.1382 N 0 0 0 0 0 0 0.1635 1.4744 0.2916 C 0 0 0 0 0 0 1.3838 2.0730 0.6858 C 0 0 0 0 0 0 2.5484 1.2940 0.8304 C 0 0 0 0 0 0 2.5182 -0.0981 0.5818 C 0 0 0 0 0 0 1.2921 -0.6968 0.2188 C 0 0 0 0 0 0 0.1276 0.0815 0.0729 C 0 0 0 0 0 0 3.7253 -0.9582 0.7392 C 0 0 0 0 0 0 3.6563 -2.1752 0.9201 O 0 0 0 0 0 0 5.1015 -0.2763 0.6729 C 0 0 0 0 0 0 6.2250 -1.0791 -0.0269 C 0 0 2 0 0 0 7.4605 -0.2269 -0.2219 C 0 0 0 0 0 0 8.2732 0.3661 0.7607 C 0 0 0 0 0 0 9.3851 1.1274 0.3328 C 0 0 0 0 0 0 9.6690 1.2793 -1.0475 C 0 0 0 0 0 0 8.8497 0.6690 -2.0243 C 0 0 0 0 0 0 7.7509 -0.0808 -1.5723 C 0 0 0 0 0 0 6.8081 -0.7854 -2.3193 N 0 0 0 0 0 0 5.9205 -1.3808 -1.5171 C 0 0 0 0 0 0 4.9959 -2.0933 -1.8981 O 0 0 0 0 0 0 6.5344 -2.2745 0.6650 O 0 0 0 0 0 0 -3.1595 3.5068 -1.0408 H 0 0 0 0 0 0 -3.2812 3.6533 0.7237 H 0 0 0 0 0 0 -2.7667 5.0341 -0.2479 H 0 0 0 0 0 0 -1.8869 1.6233 0.0955 H 0 0 0 0 0 0 1.4496 3.1303 0.8953 H 0 0 0 0 0 0 3.4539 1.7883 1.1490 H 0 0 0 0 0 0 1.2435 -1.7629 0.0418 H 0 0 0 0 0 0 -0.7919 -0.4068 -0.2152 H 0 0 0 0 0 0 4.9883 0.6597 0.1279 H 0 0 0 0 0 0 5.4064 -0.0154 1.6854 H 0 0 0 0 0 0 8.0553 0.2317 1.8103 H 0 0 0 0 0 0 10.0285 1.5922 1.0664 H 0 0 0 0 0 0 10.5254 1.8614 -1.3559 H 0 0 0 0 0 0 9.0685 0.7751 -3.0770 H 0 0 0 0 0 0 6.8241 -0.8670 -3.3226 H 0 0 0 0 0 0 5.7662 -2.8305 0.5872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 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 22 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 M END > ZINC00269547 > 14_S_24_22_15_13 > 14.9268 > 6.9316e-05 > 1 > 14_S_24_22_15_13 > 14_S_24_22_15_13 > ZINC00269547-195 $$$$ ZINC00270138 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.3518 0.1364 0.1574 C 0 0 0 0 0 0 0.2310 1.6590 -0.0052 C 0 0 0 0 0 0 1.3664 2.2049 -0.8878 C 0 0 0 0 0 0 0.1660 2.3562 1.3695 C 0 0 0 0 0 0 -0.1149 3.8462 1.2770 C 0 0 0 0 0 0 0.9267 4.7797 1.4740 C 0 0 0 0 0 0 0.6638 6.1614 1.3858 C 0 0 0 0 0 0 -0.6413 6.6041 1.0980 C 0 0 0 0 0 0 -1.6865 5.6813 0.9054 C 0 0 0 0 0 0 -1.4219 4.3004 0.9948 C 0 0 0 0 0 0 -0.9956 8.3571 1.0168 S 0 0 0 0 0 0 0.2531 9.1308 1.0927 O 0 0 0 0 0 0 -1.9893 8.6053 -0.0369 O 0 0 0 0 0 0 -1.8347 8.6397 2.4928 N 0 0 0 0 0 0 -1.4880 8.2144 3.7250 C 0 0 0 0 0 0 -0.1638 8.4234 4.1725 C 0 0 0 0 0 0 0.2488 7.9803 5.4412 C 0 0 0 0 0 0 -0.6610 7.3189 6.2821 C 0 0 0 0 0 0 -1.9867 7.1165 5.8568 C 0 0 0 0 0 0 -2.4260 7.5728 4.5899 C 0 0 0 0 0 0 -3.8563 7.3188 4.1811 C 0 0 0 0 0 0 -4.1773 7.1120 3.0153 O 0 0 0 0 0 0 -4.7722 7.4034 5.1395 N 0 0 0 0 0 0 1.2755 -0.1373 0.6685 H 0 0 0 0 0 0 -0.4803 -0.2666 0.7355 H 0 0 0 0 0 0 0.3477 -0.3647 -0.8112 H 0 0 0 0 0 0 -0.7099 1.8526 -0.5229 H 0 0 0 0 0 0 1.2391 3.2691 -1.0892 H 0 0 0 0 0 0 2.3391 2.0707 -0.4139 H 0 0 0 0 0 0 1.3938 1.6977 -1.8527 H 0 0 0 0 0 0 -0.6199 1.9049 1.9768 H 0 0 0 0 0 0 1.0959 2.1936 1.9165 H 0 0 0 0 0 0 1.9298 4.4409 1.6894 H 0 0 0 0 0 0 1.4522 6.8841 1.5383 H 0 0 0 0 0 0 -2.6842 6.0420 0.6980 H 0 0 0 0 0 0 -2.2250 3.5929 0.8457 H 0 0 0 0 0 0 -2.8235 8.5173 2.3114 H 0 0 0 0 0 0 0.5526 8.9336 3.5449 H 0 0 0 0 0 0 1.2665 8.1459 5.7638 H 0 0 0 0 0 0 -0.3406 6.9660 7.2523 H 0 0 0 0 0 0 -2.6632 6.5897 6.5134 H 0 0 0 0 0 0 -4.4988 7.6488 6.0762 H 0 0 0 0 0 0 -5.7374 7.2716 4.8835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00270138 > -13.8076 > 0.000109925 > 1 > ZINC00270138-196 $$$$ ZINC00270140 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.6797 0.4651 0.4708 C 0 0 0 0 0 0 1.2295 1.9131 0.2262 C 0 0 0 0 0 0 2.1773 2.6195 -0.7582 C 0 0 0 0 0 0 1.0869 2.6778 1.5585 C 0 0 0 0 0 0 0.4920 4.0663 1.3963 C 0 0 0 0 0 0 1.3214 5.2071 1.4685 C 0 0 0 0 0 0 0.7687 6.4940 1.3135 C 0 0 0 0 0 0 -0.6144 6.6358 1.0901 C 0 0 0 0 0 0 -1.4482 5.5040 1.0163 C 0 0 0 0 0 0 -0.8935 4.2177 1.1700 C 0 0 0 0 0 0 -1.3336 8.2676 0.9131 S 0 0 0 0 0 0 -0.2729 9.2824 0.8326 O 0 0 0 0 0 0 -2.4225 8.2125 -0.0724 O 0 0 0 0 0 0 -2.1314 8.5273 2.4191 N 0 0 0 0 0 0 -1.6748 8.3510 3.6716 C 0 0 0 0 0 0 -2.5962 8.0632 4.6999 C 0 0 0 0 0 0 -2.1517 7.8629 6.0220 C 0 0 0 0 0 0 -0.7752 7.9458 6.3339 C 0 0 0 0 0 0 0.1404 8.2640 5.3090 C 0 0 0 0 0 0 -0.3038 8.4638 3.9876 C 0 0 0 0 0 0 -0.2823 7.7503 7.7380 C 0 0 0 0 0 0 0.7100 8.3250 8.1673 O 0 0 0 0 0 0 -0.9378 6.8594 8.4705 N 0 0 0 0 0 0 2.6649 0.4279 0.9370 H 0 0 0 0 0 0 0.9827 -0.0609 1.1241 H 0 0 0 0 0 0 1.7341 -0.0939 -0.4640 H 0 0 0 0 0 0 0.2444 1.8680 -0.2409 H 0 0 0 0 0 0 2.2640 2.0612 -1.6908 H 0 0 0 0 0 0 1.8171 3.6164 -1.0142 H 0 0 0 0 0 0 3.1788 2.7256 -0.3402 H 0 0 0 0 0 0 0.4467 2.1167 2.2409 H 0 0 0 0 0 0 2.0565 2.7519 2.0533 H 0 0 0 0 0 0 2.3836 5.1002 1.6365 H 0 0 0 0 0 0 1.3964 7.3719 1.3637 H 0 0 0 0 0 0 -2.5060 5.6329 0.8393 H 0 0 0 0 0 0 -1.5326 3.3484 1.1095 H 0 0 0 0 0 0 -3.1256 8.6354 2.3106 H 0 0 0 0 0 0 -3.6526 7.9928 4.4851 H 0 0 0 0 0 0 -2.8785 7.6610 6.7946 H 0 0 0 0 0 0 1.1923 8.3611 5.5400 H 0 0 0 0 0 0 0.4209 8.7211 3.2294 H 0 0 0 0 0 0 -1.7066 6.3493 8.0719 H 0 0 0 0 0 0 -0.6062 6.6882 9.4055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00270140 > -32.3366 > 9.72621e-05 > 1 > ZINC00270140-197 $$$$ ZINC00285933 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.9067 1.9080 -1.4996 C 0 0 0 0 0 0 0.3587 1.2994 -1.3992 C 0 0 0 0 0 0 1.4389 2.0098 -0.8402 C 0 0 0 0 0 0 1.2614 3.3374 -0.3770 C 0 0 0 0 0 0 -0.0204 3.9388 -0.4498 C 0 0 0 0 0 0 -1.0985 3.2213 -1.0268 C 0 0 0 0 0 0 -0.1552 5.2553 0.0634 C 0 0 0 0 0 0 0.8985 5.9242 0.5900 N 0 0 0 0 0 0 2.1093 5.3623 0.6483 N 0 0 0 0 0 0 2.3161 4.1083 0.1819 C 0 0 0 0 0 0 3.5855 3.6489 0.2497 N 0 0 0 0 0 0 4.4302 3.9306 1.4104 C 0 0 0 0 0 0 5.5708 2.9033 1.5347 C 0 0 0 0 0 0 6.3218 2.8589 0.3252 O 0 0 0 0 0 0 5.5118 2.4779 -0.7816 C 0 0 0 0 0 0 4.3735 3.4974 -0.9726 C 0 0 0 0 0 0 -1.4244 6.0081 0.0861 C 0 0 0 0 0 0 -1.5432 7.2324 -0.6071 C 0 0 0 0 0 0 -2.7508 7.9583 -0.5937 C 0 0 0 0 0 0 -3.8643 7.4744 0.1295 C 0 0 0 0 0 0 -3.7541 6.2483 0.8175 C 0 0 0 0 0 0 -2.5429 5.5288 0.8034 C 0 0 0 0 0 0 -5.1635 8.2238 0.1464 C 0 0 0 0 0 0 -6.2450 7.6524 0.2105 O 0 0 0 0 0 0 -5.0733 9.5470 0.1607 N 0 0 0 0 0 0 -1.7328 1.3627 -1.9352 H 0 0 0 0 0 0 0.4988 0.2868 -1.7518 H 0 0 0 0 0 0 2.4057 1.5386 -0.7499 H 0 0 0 0 0 0 -2.0754 3.6745 -1.1126 H 0 0 0 0 0 0 4.8433 4.9360 1.3142 H 0 0 0 0 0 0 3.8267 3.9256 2.3195 H 0 0 0 0 0 0 5.1748 1.9131 1.7656 H 0 0 0 0 0 0 6.2344 3.1781 2.3548 H 0 0 0 0 0 0 5.1122 1.4745 -0.6263 H 0 0 0 0 0 0 6.1327 2.4372 -1.6768 H 0 0 0 0 0 0 3.7421 3.2002 -1.8104 H 0 0 0 0 0 0 4.7936 4.4696 -1.2357 H 0 0 0 0 0 0 -0.6933 7.6133 -1.1559 H 0 0 0 0 0 0 -2.8150 8.8811 -1.1513 H 0 0 0 0 0 0 -4.6034 5.8629 1.3649 H 0 0 0 0 0 0 -2.4704 4.5984 1.3484 H 0 0 0 0 0 0 -4.1677 9.9842 0.1825 H 0 0 0 0 0 0 -5.9275 10.0773 0.2071 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00285933 > 43.9562 > 7.46377e-05 > 1 > ZINC00285933-198 $$$$ ZINC00288284 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.2521 -10.4948 -0.3378 C 0 0 0 0 0 0 3.3218 -8.9841 -0.1805 C 0 0 0 0 0 0 4.2699 -8.4455 0.3915 O 0 0 0 0 0 0 2.2536 -8.3645 -0.7182 O 0 0 0 0 0 0 2.2065 -6.9934 -0.7191 C 0 0 0 0 0 0 1.4261 -6.3300 0.2482 C 0 0 0 0 0 0 1.3440 -4.9258 0.2514 C 0 0 0 0 0 0 2.0318 -4.1677 -0.7213 C 0 0 0 0 0 0 2.7950 -4.8394 -1.7015 C 0 0 0 0 0 0 2.8847 -6.2544 -1.7167 C 0 0 0 0 0 0 3.5962 -6.9681 -2.6596 O 0 0 0 0 0 0 4.3856 -6.2520 -3.5971 C 0 0 0 0 0 0 1.9611 -2.6904 -0.7315 C 0 0 0 0 0 0 1.2776 -1.9940 0.0823 N 0 0 0 0 0 0 1.3200 -0.6049 -0.0386 C 0 0 0 0 0 0 0.1201 0.0954 -0.2734 C 0 0 0 0 0 0 0.1239 1.4992 -0.3902 C 0 0 0 0 0 0 1.3245 2.2265 -0.2490 C 0 0 0 0 0 0 2.5293 1.5257 -0.0118 C 0 0 0 0 0 0 2.5258 0.1212 0.1007 C 0 0 0 0 0 0 1.3105 3.7202 -0.3852 C 0 0 0 0 0 0 0.5285 4.3019 -1.1270 O 0 0 0 0 0 0 2.1478 4.3847 0.4002 N 0 0 0 0 0 0 3.2163 -10.7597 -1.3940 H 0 0 0 0 0 0 4.1294 -10.9618 0.1092 H 0 0 0 0 0 0 2.3608 -10.8841 0.1529 H 0 0 0 0 0 0 0.8960 -6.9009 0.9960 H 0 0 0 0 0 0 0.7495 -4.4300 1.0065 H 0 0 0 0 0 0 3.3049 -4.2472 -2.4454 H 0 0 0 0 0 0 3.7671 -5.6352 -4.2502 H 0 0 0 0 0 0 5.1265 -5.6250 -3.0991 H 0 0 0 0 0 0 4.9243 -6.9598 -4.2270 H 0 0 0 0 0 0 2.5492 -2.1981 -1.5126 H 0 0 0 0 0 0 -0.8101 -0.4455 -0.3721 H 0 0 0 0 0 0 -0.8016 2.0236 -0.5838 H 0 0 0 0 0 0 3.4653 2.0567 0.0760 H 0 0 0 0 0 0 3.4537 -0.3960 0.2972 H 0 0 0 0 0 0 2.7229 3.8810 1.0534 H 0 0 0 0 0 0 2.1357 5.3901 0.3568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 13 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 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00288284 > -15.7522 > 0.000108467 > 1 > ZINC00288284-199 $$$$ ZINC00288904 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.8750 5.2283 -3.1496 C 0 0 0 0 0 0 -1.3938 3.7706 -3.0283 C 0 0 0 0 0 0 -0.1456 3.5204 -3.8933 C 0 0 0 0 0 0 -1.1341 3.3697 -1.5682 C 0 0 0 0 0 0 -1.0428 4.2022 -0.6702 O 0 0 0 0 0 0 -0.9970 2.0041 -1.3532 N 0 0 0 0 0 0 -0.1840 1.2978 -0.0258 S 0 0 0 0 0 0 -0.4975 -0.1376 -0.0831 O 0 0 0 0 0 0 1.2136 1.7512 -0.0755 O 0 0 0 0 0 0 -0.9900 2.0042 1.4133 C 0 0 0 0 0 0 -0.3198 2.9504 2.2107 C 0 0 0 0 0 0 -0.9623 3.4939 3.3412 C 0 0 0 0 0 0 -2.2808 3.0940 3.6761 C 0 0 0 0 0 0 -2.9358 2.1340 2.8722 C 0 0 0 0 0 0 -2.2945 1.5915 1.7409 C 0 0 0 0 0 0 -2.9868 3.5805 4.8095 N 0 0 0 0 0 0 -2.7438 4.6596 5.5727 C 0 0 0 0 0 0 -1.8833 5.5071 5.3442 O 0 0 0 0 0 0 -3.7035 4.8371 6.7145 C 0 0 0 0 0 0 -4.1871 3.7242 7.4436 C 0 0 0 0 0 0 -5.0783 3.9108 8.5191 C 0 0 0 0 0 0 -5.4856 5.2090 8.8806 C 0 0 0 0 0 0 -4.9952 6.3223 8.1722 C 0 0 0 0 0 0 -4.1036 6.1364 7.0975 C 0 0 0 0 0 0 -1.1019 5.9294 -2.8314 H 0 0 0 0 0 0 -2.1424 5.4720 -4.1778 H 0 0 0 0 0 0 -2.7546 5.4079 -2.5297 H 0 0 0 0 0 0 -2.1985 3.1317 -3.3941 H 0 0 0 0 0 0 0.6923 4.1358 -3.5615 H 0 0 0 0 0 0 0.1769 2.4794 -3.8540 H 0 0 0 0 0 0 -0.3384 3.7618 -4.9388 H 0 0 0 0 0 0 -0.9944 1.3632 -2.1393 H 0 0 0 0 0 0 0.6807 3.2610 1.9471 H 0 0 0 0 0 0 -0.4190 4.2135 3.9357 H 0 0 0 0 0 0 -3.9374 1.8073 3.1116 H 0 0 0 0 0 0 -2.7897 0.8573 1.1226 H 0 0 0 0 0 0 -3.8157 3.0741 5.0727 H 0 0 0 0 0 0 -3.8679 2.7217 7.1977 H 0 0 0 0 0 0 -5.4435 3.0585 9.0741 H 0 0 0 0 0 0 -6.1660 5.3525 9.7077 H 0 0 0 0 0 0 -5.2977 7.3203 8.4552 H 0 0 0 0 0 0 -3.7231 6.9954 6.5616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00288904 > -23.8497 > 7.5622e-05 > 1 > ZINC00288904-200 $$$$ ZINC00288907 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.9196 2.9487 -3.2782 C 0 0 0 0 0 0 -1.6115 3.6871 -2.9416 C 0 0 0 0 0 0 -1.7213 5.1901 -3.2581 C 0 0 0 0 0 0 -1.1960 3.4335 -1.4842 C 0 0 0 0 0 0 -1.2003 4.3263 -0.6406 O 0 0 0 0 0 0 -0.8173 2.1267 -1.2031 N 0 0 0 0 0 0 0.1249 1.6381 0.1368 S 0 0 0 0 0 0 0.0506 0.1700 0.1622 O 0 0 0 0 0 0 1.4271 2.3115 0.0261 O 0 0 0 0 0 0 -0.7633 2.2840 1.5555 C 0 0 0 0 0 0 -0.2275 3.3476 2.3049 C 0 0 0 0 0 0 -0.9369 3.8491 3.4145 C 0 0 0 0 0 0 -2.1828 3.2814 3.7830 C 0 0 0 0 0 0 -2.7111 2.2190 3.0157 C 0 0 0 0 0 0 -2.0024 1.7173 1.9059 C 0 0 0 0 0 0 -2.9642 3.7410 4.8770 N 0 0 0 0 0 0 -2.6175 4.5081 5.9231 C 0 0 0 0 0 0 -1.4935 4.9623 6.1288 O 0 0 0 0 0 0 -3.7180 4.7735 6.8705 C 0 0 0 0 0 0 -3.7372 5.4987 8.0305 C 0 0 0 0 0 0 -5.0634 5.4197 8.5408 C 0 0 0 0 0 0 -5.7617 4.6498 7.6546 C 0 0 0 0 0 0 -4.9582 4.2469 6.6310 O 0 0 0 0 0 0 -3.7473 3.3170 -2.6703 H 0 0 0 0 0 0 -3.1902 3.0917 -4.3247 H 0 0 0 0 0 0 -2.8372 1.8746 -3.1089 H 0 0 0 0 0 0 -0.8171 3.2816 -3.5696 H 0 0 0 0 0 0 -0.7946 5.7131 -3.0165 H 0 0 0 0 0 0 -1.9255 5.3576 -4.3155 H 0 0 0 0 0 0 -2.5215 5.6604 -2.6848 H 0 0 0 0 0 0 -0.7630 1.4340 -1.9420 H 0 0 0 0 0 0 0.7187 3.7828 2.0177 H 0 0 0 0 0 0 -0.5071 4.6769 3.9584 H 0 0 0 0 0 0 -3.6610 1.7743 3.2745 H 0 0 0 0 0 0 -2.3965 0.8995 1.3208 H 0 0 0 0 0 0 -3.9211 3.4257 4.9197 H 0 0 0 0 0 0 -2.8886 6.0199 8.4507 H 0 0 0 0 0 0 -5.4555 5.8694 9.4419 H 0 0 0 0 0 0 -6.7860 4.3082 7.6036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 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 M END > ZINC00288907 > -25.2146 > 0.000128422 > 1 > ZINC00288907-201 $$$$ ZINC00288913 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.3147 5.5001 -4.6120 C 0 0 0 0 0 0 -1.9224 5.2293 -3.1530 C 0 0 0 0 0 0 -1.4558 3.7795 -2.9197 C 0 0 0 0 0 0 -1.0702 3.4886 -1.4656 C 0 0 0 0 0 0 -1.0618 4.3656 -0.6055 O 0 0 0 0 0 0 -0.7314 2.1664 -1.2040 N 0 0 0 0 0 0 0.1716 1.6266 0.1452 S 0 0 0 0 0 0 0.0569 0.1609 0.1409 O 0 0 0 0 0 0 1.4937 2.2655 0.0718 O 0 0 0 0 0 0 -0.7251 2.2699 1.5598 C 0 0 0 0 0 0 -0.1804 3.3131 2.3314 C 0 0 0 0 0 0 -0.8959 3.8121 3.4382 C 0 0 0 0 0 0 -2.1566 3.2621 3.7822 C 0 0 0 0 0 0 -2.6933 2.2200 2.9931 C 0 0 0 0 0 0 -1.9787 1.7208 1.8860 C 0 0 0 0 0 0 -2.9445 3.7206 4.8720 N 0 0 0 0 0 0 -2.5990 4.4682 5.9325 C 0 0 0 0 0 0 -1.4706 4.9012 6.1585 O 0 0 0 0 0 0 -3.7074 4.7394 6.8690 C 0 0 0 0 0 0 -3.7299 5.4497 8.0381 C 0 0 0 0 0 0 -5.0638 5.3860 8.5303 C 0 0 0 0 0 0 -5.7629 4.6393 7.6250 C 0 0 0 0 0 0 -4.9527 4.2365 6.6066 O 0 0 0 0 0 0 -1.4746 5.3311 -5.2866 H 0 0 0 0 0 0 -3.1358 4.8564 -4.9291 H 0 0 0 0 0 0 -2.6375 6.5339 -4.7408 H 0 0 0 0 0 0 -2.7717 5.4509 -2.5045 H 0 0 0 0 0 0 -1.1302 5.9207 -2.8600 H 0 0 0 0 0 0 -0.5926 3.5660 -3.5510 H 0 0 0 0 0 0 -2.2466 3.0885 -3.2129 H 0 0 0 0 0 0 -0.6787 1.4840 -1.9530 H 0 0 0 0 0 0 0.7773 3.7348 2.0632 H 0 0 0 0 0 0 -0.4586 4.6244 3.9994 H 0 0 0 0 0 0 -3.6543 1.7888 3.2331 H 0 0 0 0 0 0 -2.3793 0.9180 1.2848 H 0 0 0 0 0 0 -3.9070 3.4207 4.8983 H 0 0 0 0 0 0 -2.8785 5.9513 8.4761 H 0 0 0 0 0 0 -5.4603 5.8303 9.4320 H 0 0 0 0 0 0 -6.7919 4.3154 7.5564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 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 M END > ZINC00288913 > -18.6137 > 0.000103219 > 1 > ZINC00288913-202 $$$$ ZINC00289930 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.3251 5.8928 -0.4501 C 0 0 0 0 0 0 -0.0028 5.3028 -0.1992 N 0 0 0 0 0 0 -0.0729 3.8921 0.0832 C 0 0 0 0 0 0 1.0975 3.1014 0.2229 C 0 0 0 0 0 0 1.0082 1.7256 0.5049 C 0 0 0 0 0 0 -0.2498 1.1187 0.6559 C 0 0 0 0 0 0 -1.4174 1.8912 0.5263 C 0 0 0 0 0 0 -1.3349 3.2733 0.2400 C 0 0 0 0 0 0 -2.5271 4.1174 0.1055 C 0 0 0 0 0 0 -2.4099 5.4577 -0.0817 C 0 0 0 0 0 0 -1.0945 6.1288 -0.1856 C 0 0 0 0 0 0 -0.9458 7.3551 -0.2170 O 0 0 0 0 0 0 -3.5634 6.3471 -0.2536 C 0 0 0 0 0 0 -3.7223 7.1352 -1.1855 O 0 0 0 0 0 0 -4.4604 6.1907 0.7404 N 0 0 0 0 0 0 -5.7108 6.8414 0.9592 C 0 0 0 0 0 0 -6.4797 7.3448 -0.1197 C 0 0 0 0 0 0 -7.7290 7.9493 0.1055 C 0 0 0 0 0 0 -8.2387 8.0448 1.4105 C 0 0 0 0 0 0 -7.4937 7.5386 2.4908 C 0 0 0 0 0 0 -6.2253 6.9430 2.2871 C 0 0 0 0 0 0 -5.4733 6.4050 3.4793 C 0 0 0 0 0 0 -4.7621 5.4069 3.4082 O 0 0 0 0 0 0 -5.5600 7.1110 4.6002 N 0 0 0 0 0 0 -3.6997 3.4507 0.1294 O 0 0 0 0 0 0 1.8673 5.3110 -1.1953 H 0 0 0 0 0 0 1.3036 6.9109 -0.8417 H 0 0 0 0 0 0 1.9072 5.9132 0.4713 H 0 0 0 0 0 0 2.0852 3.5253 0.1269 H 0 0 0 0 0 0 1.9075 1.1356 0.6087 H 0 0 0 0 0 0 -0.3215 0.0630 0.8745 H 0 0 0 0 0 0 -2.3777 1.4122 0.6507 H 0 0 0 0 0 0 -4.1546 5.6109 1.5169 H 0 0 0 0 0 0 -6.1319 7.2701 -1.1395 H 0 0 0 0 0 0 -8.2994 8.3303 -0.7293 H 0 0 0 0 0 0 -9.2052 8.4977 1.5804 H 0 0 0 0 0 0 -7.9171 7.5993 3.4826 H 0 0 0 0 0 0 -6.0870 7.9683 4.6114 H 0 0 0 0 0 0 -5.0419 6.7936 5.4033 H 0 0 0 0 0 0 -4.4038 4.0603 -0.0389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00289930 > 43.2377 > 8.42951e-05 > 1 > ZINC00289930-203 $$$$ ZINC00290896 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1433 1.1953 -0.9396 C 0 0 0 0 0 0 -1.0544 1.4377 -0.2445 C 0 0 0 0 0 0 -1.2132 2.6334 0.4789 C 0 0 0 0 0 0 -0.1822 3.5927 0.5142 C 0 0 0 0 0 0 1.0359 3.3564 -0.1859 C 0 0 0 0 0 0 1.1787 2.1493 -0.9086 C 0 0 0 0 0 0 2.1781 4.2956 -0.2112 C 0 0 0 0 0 0 2.1761 5.4215 0.4091 N 0 0 0 0 0 0 3.2828 6.1962 0.3118 N 0 0 0 0 0 0 3.3996 7.4100 0.8702 C 0 0 0 0 0 0 2.4919 7.9708 1.4823 O 0 0 0 0 0 0 4.7189 8.0871 0.6417 C 0 0 0 0 0 0 5.9303 7.3659 0.7332 C 0 0 0 0 0 0 7.1593 8.0242 0.5442 C 0 0 0 0 0 0 7.1873 9.4034 0.2653 C 0 0 0 0 0 0 5.9861 10.1455 0.1678 C 0 0 0 0 0 0 4.7564 9.4722 0.3738 C 0 0 0 0 0 0 6.0376 11.5519 -0.0975 N 0 0 0 0 0 0 7.2105 12.3575 0.2299 C 0 0 0 0 0 0 6.7718 13.8168 0.0673 C 0 0 0 0 0 0 5.5206 13.7548 -0.8072 C 0 0 0 0 0 0 5.1109 12.2941 -0.7359 C 0 0 0 0 0 0 4.0630 11.8994 -1.2437 O 0 0 0 0 0 0 -0.4104 4.7298 1.2367 O 0 0 0 0 0 0 0.2675 0.2776 -1.4968 H 0 0 0 0 0 0 -1.8528 0.7099 -0.2646 H 0 0 0 0 0 0 -2.1341 2.8201 1.0124 H 0 0 0 0 0 0 2.0902 1.9419 -1.4503 H 0 0 0 0 0 0 3.0548 4.0003 -0.7902 H 0 0 0 0 0 0 4.0501 5.8348 -0.2323 H 0 0 0 0 0 0 5.9276 6.3119 0.9709 H 0 0 0 0 0 0 8.0851 7.4724 0.6211 H 0 0 0 0 0 0 8.1466 9.8779 0.1234 H 0 0 0 0 0 0 3.8187 10.0105 0.3372 H 0 0 0 0 0 0 7.5660 12.1547 1.2412 H 0 0 0 0 0 0 8.0138 12.1245 -0.4705 H 0 0 0 0 0 0 6.5207 14.2436 1.0396 H 0 0 0 0 0 0 7.5558 14.4339 -0.3730 H 0 0 0 0 0 0 4.7245 14.4056 -0.4447 H 0 0 0 0 0 0 5.7398 14.0114 -1.8438 H 0 0 0 0 0 0 0.3272 5.3316 1.1966 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 M END > ZINC00290896 > 47.854 > 6.30995e-05 > 1 > ZINC00290896-204 $$$$ ZINC00290924 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.3187 1.0258 0.3905 C 0 0 0 0 0 0 -1.0058 1.4232 0.1363 C 0 0 0 0 0 0 -1.2888 2.7713 -0.1479 C 0 0 0 0 0 0 -0.2567 3.7294 -0.1807 C 0 0 0 0 0 0 1.0889 3.3370 0.0749 C 0 0 0 0 0 0 1.3558 1.9778 0.3594 C 0 0 0 0 0 0 2.2428 4.2622 0.0644 C 0 0 0 0 0 0 2.1349 5.5178 -0.1896 N 0 0 0 0 0 0 3.2655 6.2632 -0.1681 N 0 0 0 0 0 0 3.2969 7.5848 -0.3953 C 0 0 0 0 0 0 2.2916 8.2677 -0.5877 O 0 0 0 0 0 0 4.6583 8.2138 -0.3137 C 0 0 0 0 0 0 5.8084 7.5340 -0.7731 C 0 0 0 0 0 0 7.0763 8.1418 -0.6946 C 0 0 0 0 0 0 7.2269 9.4455 -0.1599 C 0 0 0 0 0 0 6.0647 10.1308 0.2699 C 0 0 0 0 0 0 4.7969 9.5226 0.1915 C 0 0 0 0 0 0 8.5053 10.0920 -0.0786 N 0 0 0 0 0 0 8.6286 11.5438 0.0299 C 0 0 0 0 0 0 10.1129 11.8580 -0.1828 C 0 0 0 0 0 0 10.8324 10.5354 0.0700 C 0 0 0 0 0 0 9.7182 9.5059 -0.0029 C 0 0 0 0 0 0 9.9643 8.3011 0.0254 O 0 0 0 0 0 0 -0.6087 5.0192 -0.4627 O 0 0 0 0 0 0 0.5387 -0.0094 0.6093 H 0 0 0 0 0 0 -1.8060 0.6975 0.1588 H 0 0 0 0 0 0 -2.3068 3.0767 -0.3428 H 0 0 0 0 0 0 2.3659 1.6497 0.5577 H 0 0 0 0 0 0 3.2242 3.8388 0.2853 H 0 0 0 0 0 0 4.1265 5.7845 0.0449 H 0 0 0 0 0 0 5.7320 6.5473 -1.2058 H 0 0 0 0 0 0 7.9262 7.5905 -1.0697 H 0 0 0 0 0 0 6.1218 11.1304 0.6737 H 0 0 0 0 0 0 3.9213 10.0631 0.5246 H 0 0 0 0 0 0 8.0030 12.0556 -0.7030 H 0 0 0 0 0 0 8.3154 11.8566 1.0272 H 0 0 0 0 0 0 10.2847 12.1811 -1.2108 H 0 0 0 0 0 0 10.4619 12.6532 0.4770 H 0 0 0 0 0 0 11.6068 10.3328 -0.6702 H 0 0 0 0 0 0 11.2795 10.5038 1.0637 H 0 0 0 0 0 0 0.1457 5.6010 -0.4630 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 M END > ZINC00290924 > 48.2503 > 6.87465e-05 > 1 > ZINC00290924-205 $$$$ ZINC00291524 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.4032 0.8240 -0.6262 C 0 0 0 0 0 0 1.1986 1.7193 -0.3707 C 0 0 0 0 0 0 1.3737 2.9125 -0.1407 O 0 0 0 0 0 0 -0.0008 1.1132 -0.3978 N 0 0 0 0 0 0 -1.2887 1.6822 -0.2051 C 0 0 0 0 0 0 -1.5779 3.0500 -0.4410 C 0 0 0 0 0 0 -2.8831 3.5449 -0.2484 C 0 0 0 0 0 0 -3.9036 2.6729 0.1736 C 0 0 0 0 0 0 -3.6328 1.3110 0.3983 C 0 0 0 0 0 0 -2.3280 0.8163 0.2025 C 0 0 0 0 0 0 -5.5618 3.2908 0.4469 S 0 0 0 0 0 0 -5.6401 4.6788 -0.0305 O 0 0 0 0 0 0 -6.5296 2.2798 0.0013 O 0 0 0 0 0 0 -5.6570 3.3399 2.1531 N 0 0 1 0 0 0 -4.8425 4.3056 2.8814 C 0 0 0 0 0 0 -5.5442 4.7593 4.1432 C 0 0 0 0 0 0 -6.4993 5.7935 4.0848 C 0 0 0 0 0 0 -7.1690 6.2087 5.2526 C 0 0 0 0 0 0 -6.8938 5.5874 6.4966 C 0 0 0 0 0 0 -5.9428 4.5485 6.5410 C 0 0 0 0 0 0 -5.2723 4.1320 5.3747 C 0 0 0 0 0 0 -7.5000 5.9281 7.6858 O 0 0 0 0 0 0 -8.4614 6.9730 7.6719 C 0 0 0 0 0 0 2.4846 0.0604 0.1472 H 0 0 0 0 0 0 2.3219 0.3378 -1.5982 H 0 0 0 0 0 0 3.3209 1.4132 -0.6184 H 0 0 0 0 0 0 0.0240 0.1136 -0.5188 H 0 0 0 0 0 0 -0.8142 3.7360 -0.7778 H 0 0 0 0 0 0 -3.1042 4.5875 -0.4255 H 0 0 0 0 0 0 -4.4323 0.6584 0.7189 H 0 0 0 0 0 0 -2.1345 -0.2320 0.3784 H 0 0 0 0 0 0 -6.6286 3.3499 2.4575 H 0 0 0 0 0 0 -3.8733 3.8625 3.1143 H 0 0 0 0 0 0 -4.6453 5.1787 2.2569 H 0 0 0 0 0 0 -6.7222 6.2722 3.1415 H 0 0 0 0 0 0 -7.8913 7.0057 5.1664 H 0 0 0 0 0 0 -5.7291 4.0656 7.4833 H 0 0 0 0 0 0 -4.5524 3.3284 5.4307 H 0 0 0 0 0 0 -8.0214 7.9153 7.3429 H 0 0 0 0 0 0 -9.3093 6.7259 7.0317 H 0 0 0 0 0 0 -8.8440 7.1230 8.6814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00291524 > -21.1966 > 0.000110617 > 1 > 14_R_11_15_32 > 14_R_11_15_32 > ZINC00291524-206 $$$$ ZINC00291660 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.4917 6.8294 0.3539 C 0 0 0 0 0 0 4.1981 6.0835 0.6507 C 0 0 0 0 0 0 3.2805 6.6746 1.2132 O 0 0 0 0 0 0 4.1555 4.8020 0.2472 N 0 0 0 0 0 0 3.1060 3.8519 0.3800 C 0 0 0 0 0 0 3.1500 2.7171 -0.4560 C 0 0 0 0 0 0 2.1564 1.7234 -0.3727 C 0 0 0 0 0 0 1.1036 1.8413 0.5654 C 0 0 0 0 0 0 1.0609 2.9747 1.4033 C 0 0 0 0 0 0 2.0544 3.9683 1.3192 C 0 0 0 0 0 0 0.0539 0.8926 0.6983 N 0 0 0 0 0 0 -0.0148 -0.3730 0.2519 C 0 0 0 0 0 0 0.9071 -0.9849 -0.2822 O 0 0 0 0 0 0 -1.3090 -1.0724 0.5540 C 0 0 0 0 0 0 -2.5427 -0.3894 0.4997 C 0 0 0 0 0 0 -3.7450 -1.0717 0.7640 C 0 0 0 0 0 0 -3.7455 -2.4541 1.0849 C 0 0 0 0 0 0 -2.5047 -3.1457 1.1348 C 0 0 0 0 0 0 -1.3067 -2.4497 0.8556 C 0 0 0 0 0 0 -2.4273 -4.5824 1.4679 N 0 3 0 0 0 0 -1.5919 -5.2574 0.8734 O 0 0 0 0 0 0 -3.1573 -5.0260 2.3485 O 0 5 0 0 0 0 -4.9071 -3.1616 1.3221 O 0 0 0 0 0 0 -6.1467 -2.4686 1.3366 C 0 0 0 0 0 0 5.6631 6.8870 -0.7209 H 0 0 0 0 0 0 5.4403 7.8466 0.7437 H 0 0 0 0 0 0 6.3396 6.3300 0.8224 H 0 0 0 0 0 0 4.9654 4.4847 -0.2602 H 0 0 0 0 0 0 3.9426 2.5980 -1.1800 H 0 0 0 0 0 0 2.2223 0.8819 -1.0461 H 0 0 0 0 0 0 0.2701 3.0948 2.1291 H 0 0 0 0 0 0 1.9918 4.8095 1.9932 H 0 0 0 0 0 0 -0.7447 1.1909 1.2330 H 0 0 0 0 0 0 -2.5833 0.6576 0.2341 H 0 0 0 0 0 0 -4.6630 -0.5078 0.6993 H 0 0 0 0 0 0 -0.3677 -2.9862 0.8817 H 0 0 0 0 0 0 -6.9451 -3.1695 1.5806 H 0 0 0 0 0 0 -6.1574 -1.6827 2.0930 H 0 0 0 0 0 0 -6.3749 -2.0383 0.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00291660 > 19.8535 > 8.06388e-05 > 1 > ZINC00291660-207 $$$$ ZINC00296088 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.2494 -4.4222 -0.5604 C 0 0 0 0 0 0 7.2588 -3.4531 0.4599 C 0 0 0 0 0 0 6.1830 -2.5538 0.5929 C 0 0 0 0 0 0 5.0869 -2.6130 -0.3025 C 0 0 0 0 0 0 5.0827 -3.5957 -1.3165 C 0 0 0 0 0 0 6.1595 -4.4938 -1.4477 C 0 0 0 0 0 0 3.9567 -1.7548 -0.2235 N 0 0 0 0 0 0 3.8126 -0.5901 0.4303 C 0 0 0 0 0 0 4.7047 0.0075 1.0281 O 0 0 0 0 0 0 2.4511 0.0261 0.3099 C 0 0 0 0 0 0 1.2781 -0.7643 0.3772 C 0 0 0 0 0 0 0.0055 -0.1607 0.3030 C 0 0 0 0 0 0 -0.1047 1.2384 0.1758 C 0 0 0 0 0 0 1.0614 2.0259 0.1230 C 0 0 0 0 0 0 2.3329 1.4270 0.1821 C 0 0 0 0 0 0 0.9335 3.8081 -0.0054 S 0 0 0 0 0 0 2.0932 4.3176 -0.7508 O 0 0 0 0 0 0 -0.4384 4.1435 -0.4112 O 0 0 0 0 0 0 1.0977 4.3249 1.6256 N 0 0 2 0 0 0 2.3822 4.2304 2.3257 C 0 0 0 0 0 0 2.4710 2.9369 3.1629 C 0 0 0 0 0 0 2.6699 3.3758 4.6172 C 0 0 0 0 0 0 2.1377 4.8054 4.6769 C 0 0 0 0 0 0 2.5144 5.3938 3.3189 C 0 0 0 0 0 0 8.0769 -5.1101 -0.6608 H 0 0 0 0 0 0 8.0923 -3.3976 1.1451 H 0 0 0 0 0 0 6.2212 -1.8311 1.3943 H 0 0 0 0 0 0 4.2573 -3.6674 -2.0097 H 0 0 0 0 0 0 6.1504 -5.2381 -2.2307 H 0 0 0 0 0 0 3.1551 -2.0296 -0.7662 H 0 0 0 0 0 0 1.3435 -1.8359 0.5054 H 0 0 0 0 0 0 -0.8872 -0.7680 0.3544 H 0 0 0 0 0 0 -1.0744 1.7127 0.1232 H 0 0 0 0 0 0 3.2145 2.0526 0.1432 H 0 0 0 0 0 0 0.2807 4.0894 2.1837 H 0 0 0 0 0 0 3.1922 4.2829 1.5951 H 0 0 0 0 0 0 1.5613 2.3409 3.0784 H 0 0 0 0 0 0 3.2962 2.3020 2.8349 H 0 0 0 0 0 0 3.7348 3.3744 4.8552 H 0 0 0 0 0 0 2.1741 2.7129 5.3272 H 0 0 0 0 0 0 2.5510 5.3747 5.5102 H 0 0 0 0 0 0 1.0523 4.7947 4.7856 H 0 0 0 0 0 0 3.5542 5.7240 3.3478 H 0 0 0 0 0 0 1.9123 6.2644 3.0532 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00296088 > 8.01257 > 0.000107672 > 1 > 19_S_16_20_35 > 19_S_16_20_35 > ZINC00296088-208 $$$$ ZINC00296098 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.3913 0.6225 0.5764 C 0 0 0 0 0 0 0.9002 0.9880 0.5692 C 0 0 0 0 0 0 0.0795 -0.0696 -0.0425 N 0 0 0 0 0 0 -0.3026 -1.2103 0.8057 C 0 0 0 0 0 0 -1.5943 -0.8999 1.5708 C 0 0 0 0 0 0 -0.2340 -0.0853 -1.7513 S 0 0 0 0 0 0 -1.3331 -1.0324 -1.9861 O 0 0 0 0 0 0 -0.3459 1.3150 -2.1864 O 0 0 0 0 0 0 1.2618 -0.7759 -2.4670 C 0 0 0 0 0 0 1.8081 -0.1800 -3.6199 C 0 0 0 0 0 0 2.9910 -0.6986 -4.1822 C 0 0 0 0 0 0 3.6331 -1.8008 -3.5816 C 0 0 0 0 0 0 3.1021 -2.3879 -2.4065 C 0 0 0 0 0 0 1.9022 -1.8761 -1.8647 C 0 0 0 0 0 0 3.7654 -3.5643 -1.7487 C 0 0 0 0 0 0 3.0964 -4.3677 -1.1019 O 0 0 0 0 0 0 5.1011 -3.5881 -1.8593 N 0 0 0 0 0 0 6.0506 -4.5353 -1.4036 C 0 0 0 0 0 0 5.7426 -5.7130 -0.6815 C 0 0 0 0 0 0 6.7756 -6.5826 -0.2805 C 0 0 0 0 0 0 8.1150 -6.2845 -0.5966 C 0 0 0 0 0 0 8.4253 -5.1149 -1.3164 C 0 0 0 0 0 0 7.3940 -4.2434 -1.7190 C 0 0 0 0 0 0 7.6851 -3.1061 -2.4218 O 0 0 0 0 0 0 2.5758 -0.3191 1.0934 H 0 0 0 0 0 0 2.7856 0.5353 -0.4356 H 0 0 0 0 0 0 2.9712 1.3943 1.0828 H 0 0 0 0 0 0 0.7474 1.9234 0.0288 H 0 0 0 0 0 0 0.5555 1.1697 1.5875 H 0 0 0 0 0 0 -0.4595 -2.0945 0.1865 H 0 0 0 0 0 0 0.5038 -1.4536 1.4977 H 0 0 0 0 0 0 -1.4750 -0.0414 2.2314 H 0 0 0 0 0 0 -2.4106 -0.6809 0.8810 H 0 0 0 0 0 0 -1.8976 -1.7503 2.1816 H 0 0 0 0 0 0 1.3092 0.6673 -4.0685 H 0 0 0 0 0 0 3.4023 -0.2518 -5.0762 H 0 0 0 0 0 0 4.5309 -2.1928 -4.0389 H 0 0 0 0 0 0 1.4747 -2.3249 -0.9818 H 0 0 0 0 0 0 5.5266 -2.8218 -2.3596 H 0 0 0 0 0 0 4.7274 -5.9731 -0.4235 H 0 0 0 0 0 0 6.5364 -7.4808 0.2708 H 0 0 0 0 0 0 8.9040 -6.9549 -0.2870 H 0 0 0 0 0 0 9.4566 -4.8995 -1.5533 H 0 0 0 0 0 0 8.6117 -2.9965 -2.5748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 M END > ZINC00296098 > -18.2719 > 0.00015352 > 1 > ZINC00296098-209 $$$$ ZINC00296101 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.6134 1.4674 0.5568 C 0 0 0 0 0 0 0.1227 1.2915 0.2287 C 0 0 0 0 0 0 -0.1879 -0.0766 -0.2170 N 0 0 0 0 0 0 -0.2800 -1.1203 0.8164 C 0 0 0 0 0 0 -1.7264 -1.2578 1.3046 C 0 0 0 0 0 0 -0.1355 -0.5014 -1.8992 S 0 0 0 0 0 0 -0.8037 -1.8030 -2.0429 O 0 0 0 0 0 0 -0.5941 0.6687 -2.6629 O 0 0 0 0 0 0 1.6155 -0.7340 -2.2092 C 0 0 0 0 0 0 2.3185 0.1972 -2.9984 C 0 0 0 0 0 0 3.6991 0.0234 -3.2192 C 0 0 0 0 0 0 4.3696 -1.0822 -2.6563 C 0 0 0 0 0 0 3.6609 -2.0299 -1.8784 C 0 0 0 0 0 0 2.2797 -1.8427 -1.6527 C 0 0 0 0 0 0 4.3584 -3.1998 -1.2502 C 0 0 0 0 0 0 4.0010 -3.6108 -0.1484 O 0 0 0 0 0 0 5.3038 -3.7644 -2.0200 N 0 0 0 0 0 0 6.1646 -4.8599 -1.7386 C 0 0 0 0 0 0 6.8348 -5.4514 -2.8310 C 0 0 0 0 0 0 7.7167 -6.5300 -2.6295 C 0 0 0 0 0 0 7.9422 -7.0244 -1.3327 C 0 0 0 0 0 0 7.2872 -6.4362 -0.2342 C 0 0 0 0 0 0 6.4054 -5.3566 -0.4339 C 0 0 0 0 0 0 8.7979 -8.0690 -1.1518 O 0 0 0 0 0 0 1.9412 0.7908 1.3456 H 0 0 0 0 0 0 2.2409 1.2923 -0.3159 H 0 0 0 0 0 0 1.8107 2.4839 0.8977 H 0 0 0 0 0 0 -0.1752 2.0009 -0.5447 H 0 0 0 0 0 0 -0.4831 1.5294 1.1036 H 0 0 0 0 0 0 0.0543 -2.0741 0.4088 H 0 0 0 0 0 0 0.3817 -0.8921 1.6516 H 0 0 0 0 0 0 -2.3919 -1.5187 0.4806 H 0 0 0 0 0 0 -1.8098 -2.0415 2.0577 H 0 0 0 0 0 0 -2.0891 -0.3300 1.7468 H 0 0 0 0 0 0 1.7958 1.0437 -3.4206 H 0 0 0 0 0 0 4.2433 0.7440 -3.8134 H 0 0 0 0 0 0 5.4340 -1.1852 -2.8155 H 0 0 0 0 0 0 1.7229 -2.5500 -1.0555 H 0 0 0 0 0 0 5.3749 -3.3724 -2.9443 H 0 0 0 0 0 0 6.6768 -5.0911 -3.8368 H 0 0 0 0 0 0 8.2214 -6.9810 -3.4716 H 0 0 0 0 0 0 7.4529 -6.8008 0.7687 H 0 0 0 0 0 0 5.9302 -4.9237 0.4334 H 0 0 0 0 0 0 8.8712 -8.3511 -0.2532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00296101 > -7.97624 > 9.43817e-05 > 1 > ZINC00296101-210 $$$$ ZINC00297622 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.4682 -1.1453 -0.6118 C 0 0 0 0 0 0 0.0612 -0.5640 -0.6332 C 0 0 0 0 0 0 -0.8669 -1.2486 -1.0537 O 0 0 0 0 0 0 -0.0607 0.7008 -0.1940 N 0 0 0 0 0 0 -1.2354 1.4959 -0.0942 C 0 0 0 0 0 0 -1.0807 2.8976 -0.0755 C 0 0 0 0 0 0 -2.2023 3.7439 0.0301 C 0 0 0 0 0 0 -3.5055 3.1970 0.1295 C 0 0 0 0 0 0 -3.6538 1.7973 0.1336 C 0 0 0 0 0 0 -2.5349 0.9511 0.0265 C 0 0 0 0 0 0 -4.6596 3.9427 0.2287 O 0 0 0 0 0 0 -4.5670 5.3524 0.1273 C 0 0 0 0 0 0 -6.0002 5.8969 0.1608 C 0 0 0 0 0 0 -6.0053 7.3659 0.0930 N 0 3 0 0 0 0 -6.0500 8.0888 1.2431 C 0 0 0 0 0 0 -6.0377 9.5004 1.2075 C 0 0 0 0 0 0 -5.9767 10.1524 -0.0418 C 0 0 0 0 0 0 -5.9430 9.3763 -1.2236 C 0 0 0 0 0 0 -5.9551 7.9694 -1.1156 C 0 0 0 0 0 0 -5.8212 9.9910 -2.5825 C 0 0 0 0 0 0 -5.3219 9.3566 -3.4997 O 0 0 0 0 0 0 -6.3385 11.1987 -2.7561 N 0 0 0 0 0 0 1.8778 -1.1266 0.3980 H 0 0 0 0 0 0 1.4544 -2.1817 -0.9513 H 0 0 0 0 0 0 2.1269 -0.5823 -1.2728 H 0 0 0 0 0 0 0.8054 1.1572 0.0423 H 0 0 0 0 0 0 -0.0967 3.3368 -0.1546 H 0 0 0 0 0 0 -2.0275 4.8079 0.0311 H 0 0 0 0 0 0 -4.6375 1.3588 0.2168 H 0 0 0 0 0 0 -2.6971 -0.1170 0.0424 H 0 0 0 0 0 0 -3.9856 5.7512 0.9606 H 0 0 0 0 0 0 -4.0754 5.6362 -0.8054 H 0 0 0 0 0 0 -6.5855 5.5190 -0.6789 H 0 0 0 0 0 0 -6.5165 5.5935 1.0725 H 0 0 0 0 0 0 -6.0836 7.5274 2.1665 H 0 0 0 0 0 0 -6.0612 10.0786 2.1247 H 0 0 0 0 0 0 -5.9367 11.2341 -0.0829 H 0 0 0 0 0 0 -5.9064 7.3189 -1.9787 H 0 0 0 0 0 0 -6.7923 11.7001 -2.0112 H 0 0 0 0 0 0 -6.2742 11.6010 -3.6807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M CHG 1 14 1 M END > ZINC00297622 > -27.4146 > 9.38371e-05 > 1 > ZINC00297622-211 $$$$ ZINC00299763 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.2568 -4.0702 2.2615 C 0 0 0 0 0 0 -4.9214 -4.4729 2.0798 C 0 0 0 0 0 0 -4.0484 -3.6922 1.2975 C 0 0 0 0 0 0 -4.4999 -2.4973 0.6835 C 0 0 0 0 0 0 -5.8495 -2.0969 0.8794 C 0 0 0 0 0 0 -6.7192 -2.8835 1.6635 C 0 0 0 0 0 0 -6.3296 -0.9094 0.2921 C 0 0 0 0 0 0 -5.4744 -0.1160 -0.4924 C 0 0 0 0 0 0 -4.1392 -0.5084 -0.6946 C 0 0 0 0 0 0 -3.6379 -1.6931 -0.1107 C 0 0 0 0 0 0 -2.3641 -2.0750 -0.3435 N 0 0 0 0 0 0 -1.1450 -1.4515 -0.2530 C 0 0 0 0 0 0 -0.1236 -2.2802 -0.3602 N 0 0 0 0 0 0 1.0497 -1.6600 -0.2402 C 0 0 0 0 0 0 1.2473 -0.3485 -0.1022 N 0 0 0 0 0 0 0.1158 0.3161 -0.0162 C 0 0 0 0 0 0 -1.1153 -0.1398 -0.0741 N 0 0 0 0 0 0 0.2427 1.6581 0.1454 N 0 0 0 0 0 0 2.2756 -2.5434 -0.4581 C 0 0 1 0 0 0 1.9731 -3.5810 -0.3163 H 0 0 0 0 0 0 2.8903 -2.3903 -1.8601 C 0 0 0 0 0 0 4.3995 -2.6381 -1.7028 C 0 0 0 0 0 0 4.7585 -2.1798 -0.2830 C 0 0 0 0 0 0 3.4559 -2.3234 0.4869 C 0 0 0 0 0 0 3.3997 -2.3591 1.7160 O 0 0 0 0 0 0 -6.9257 -4.6688 2.8629 H 0 0 0 0 0 0 -4.5636 -5.3803 2.5444 H 0 0 0 0 0 0 -3.0266 -4.0218 1.1879 H 0 0 0 0 0 0 -7.7452 -2.5793 1.8114 H 0 0 0 0 0 0 -7.3544 -0.6011 0.4408 H 0 0 0 0 0 0 -5.8408 0.7945 -0.9429 H 0 0 0 0 0 0 -3.4969 0.1100 -1.3051 H 0 0 0 0 0 0 -2.2431 -3.0718 -0.3705 H 0 0 0 0 0 0 1.1399 1.9784 0.4673 H 0 0 0 0 0 0 -0.5793 2.1365 0.4737 H 0 0 0 0 0 0 2.4234 -3.0560 -2.5861 H 0 0 0 0 0 0 2.7365 -1.3696 -2.2151 H 0 0 0 0 0 0 4.6158 -3.7025 -1.8078 H 0 0 0 0 0 0 4.9789 -2.1112 -2.4619 H 0 0 0 0 0 0 5.5538 -2.7786 0.1610 H 0 0 0 0 0 0 5.0580 -1.1317 -0.2674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC00299763 > 19_R_24_14_21_20 > -166.129 > 9.1355e-05 > 1 > 19_R_24_14_21_20 > 19_R_24_14_21_20 > ZINC00299763-212 $$$$ ZINC00299766 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4723 1.2697 2.1099 C 0 0 0 0 0 0 0.1289 1.6423 1.9236 C 0 0 0 0 0 0 -0.7145 0.8612 1.1098 C 0 0 0 0 0 0 -0.2249 -0.3039 0.4685 C 0 0 0 0 0 0 1.1326 -0.6740 0.6688 C 0 0 0 0 0 0 1.9725 0.1127 1.4847 C 0 0 0 0 0 0 1.6507 -1.8312 0.0539 C 0 0 0 0 0 0 0.8257 -2.6239 -0.7630 C 0 0 0 0 0 0 -0.5172 -2.2612 -0.9696 C 0 0 0 0 0 0 -1.0566 -1.1078 -0.3578 C 0 0 0 0 0 0 -2.3379 -0.7533 -0.5935 N 0 0 0 0 0 0 -3.5412 -1.4108 -0.5377 C 0 0 0 0 0 0 -4.5824 -0.6035 -0.6127 N 0 0 0 0 0 0 -5.7403 -1.2624 -0.5818 C 0 0 0 0 0 0 -5.9059 -2.5740 -0.4086 N 0 0 0 0 0 0 -4.7587 -3.2138 -0.3443 C 0 0 0 0 0 0 -3.5390 -2.7287 -0.4073 N 0 0 0 0 0 0 -4.8539 -4.5587 -0.1855 N 0 0 0 0 0 0 -6.9873 -0.3817 -0.5693 C 0 0 2 0 0 0 -6.7114 0.5990 -0.9568 H 0 0 0 0 0 0 -7.5932 -0.2116 0.8345 C 0 0 0 0 0 0 -9.1086 -0.0431 0.6369 C 0 0 0 0 0 0 -9.4612 -0.8340 -0.6299 C 0 0 0 0 0 0 -8.1651 -0.8481 -1.4238 C 0 0 0 0 0 0 -8.1143 -1.1057 -2.6264 O 0 0 0 0 0 0 2.1187 1.8686 2.7350 H 0 0 0 0 0 0 -0.2575 2.5273 2.4082 H 0 0 0 0 0 0 -1.7432 1.1672 0.9966 H 0 0 0 0 0 0 3.0045 -0.1685 1.6358 H 0 0 0 0 0 0 2.6816 -2.1164 0.2057 H 0 0 0 0 0 0 1.2215 -3.5108 -1.2352 H 0 0 0 0 0 0 -1.1356 -2.8782 -1.6054 H 0 0 0 0 0 0 -2.4849 0.2403 -0.5945 H 0 0 0 0 0 0 -4.0188 -5.0870 -0.3740 H 0 0 0 0 0 0 -5.7448 -4.9712 -0.4037 H 0 0 0 0 0 0 -7.4131 -1.1151 1.4200 H 0 0 0 0 0 0 -7.1404 0.6179 1.3775 H 0 0 0 0 0 0 -9.6722 -0.3876 1.5048 H 0 0 0 0 0 0 -9.3506 1.0105 0.4879 H 0 0 0 0 0 0 -9.7351 -1.8623 -0.3932 H 0 0 0 0 0 0 -10.2723 -0.3764 -1.1962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC00299766 > 19_S_24_14_21_20 > -165.954 > 0.00011651 > 1 > 19_S_24_14_21_20 > 19_S_24_14_21_20 > ZINC00299766-213 $$$$ ZINC00302347 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.8358 9.8199 0.9439 C 0 0 0 0 0 0 -3.8073 9.5281 2.4341 C 0 0 0 0 0 0 -3.1019 10.4028 3.2884 C 0 0 0 0 0 0 -3.0480 10.1594 4.6734 C 0 0 0 0 0 0 -3.6987 9.0363 5.2148 C 0 0 0 0 0 0 -4.4057 8.1604 4.3701 C 0 0 0 0 0 0 -4.4709 8.3997 2.9805 C 0 0 0 0 0 0 -5.2456 7.4238 2.1084 C 0 0 0 0 0 0 -4.1231 6.1270 1.5103 S 0 0 0 0 0 0 -5.2675 5.1771 0.5514 C 0 0 0 0 0 0 -6.5440 5.4886 0.3476 N 0 0 0 0 0 0 -7.0414 4.4406 -0.4109 N 0 0 0 0 0 0 -6.1240 3.5489 -0.6484 N 0 0 0 0 0 0 -4.9955 4.0150 -0.0662 N 0 0 0 0 0 0 -3.7500 3.3423 -0.0510 C 0 0 0 0 0 0 -3.7057 1.9787 0.3095 C 0 0 0 0 0 0 -2.4789 1.2860 0.3197 C 0 0 0 0 0 0 -1.2807 1.9454 -0.0285 C 0 0 0 0 0 0 -1.3304 3.3024 -0.4228 C 0 0 0 0 0 0 -2.5574 3.9955 -0.4360 C 0 0 0 0 0 0 0.0142 1.1865 -0.0220 C 0 0 0 0 0 0 0.0668 -0.0129 -0.2618 O 0 0 0 0 0 0 1.0933 1.8723 0.3315 N 0 0 0 0 0 0 -4.8419 10.0979 0.6291 H 0 0 0 0 0 0 -3.1665 10.6413 0.6870 H 0 0 0 0 0 0 -3.5197 8.9464 0.3734 H 0 0 0 0 0 0 -2.5948 11.2678 2.8858 H 0 0 0 0 0 0 -2.5051 10.8334 5.3199 H 0 0 0 0 0 0 -3.6553 8.8457 6.2773 H 0 0 0 0 0 0 -4.8987 7.2978 4.7948 H 0 0 0 0 0 0 -5.7151 7.9381 1.2699 H 0 0 0 0 0 0 -6.0511 6.9689 2.6864 H 0 0 0 0 0 0 -4.6155 1.4601 0.5781 H 0 0 0 0 0 0 -2.4548 0.2403 0.5953 H 0 0 0 0 0 0 -0.4331 3.8170 -0.7341 H 0 0 0 0 0 0 -2.5787 5.0296 -0.7487 H 0 0 0 0 0 0 1.9688 1.3771 0.3754 H 0 0 0 0 0 0 1.0118 2.8393 0.5944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00302347 > -2.99189 > 6.9747e-05 > 1 > ZINC00302347-214 $$$$ ZINC00302412 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 1.7878 0.4780 0.4283 C 0 0 0 0 0 0 0.6315 1.4017 0.1062 C 0 0 0 0 0 0 -0.0406 1.2893 -1.1269 C 0 0 0 0 0 0 -1.1189 2.1451 -1.4304 C 0 0 0 0 0 0 -1.5198 3.1277 -0.4970 C 0 0 0 0 0 0 -0.8606 3.2284 0.7490 C 0 0 0 0 0 0 0.2165 2.3680 1.0435 C 0 0 0 0 0 0 -1.3013 4.2554 1.7748 C 0 0 0 0 0 0 -2.5611 3.9675 -0.7888 O 0 0 0 0 0 0 -2.1507 5.1658 -1.4449 C 0 0 0 0 0 0 -3.3648 6.0703 -1.6644 C 0 0 0 0 0 0 -3.2345 7.1188 -2.2923 O 0 0 0 0 0 0 -4.5221 5.6259 -1.1454 N 0 0 0 0 0 0 -5.8184 6.2055 -1.1681 C 0 0 0 0 0 0 -6.9071 5.3611 -0.8557 C 0 0 0 0 0 0 -8.2224 5.8665 -0.8447 C 0 0 0 0 0 0 -8.4505 7.2234 -1.1359 C 0 0 0 0 0 0 -7.3761 8.0799 -1.4396 C 0 0 0 0 0 0 -6.0610 7.5732 -1.4522 C 0 0 0 0 0 0 -10.1299 7.8442 -1.1300 S 0 0 0 0 0 0 -10.8127 7.3976 0.0907 O 0 0 0 0 0 0 -10.1164 9.2578 -1.5277 O 0 0 0 0 0 0 -10.8406 7.0003 -2.4213 N 0 0 0 0 0 0 -1.8379 2.0000 -2.7582 C 0 0 0 0 0 0 2.3166 0.1844 -0.4789 H 0 0 0 0 0 0 2.5035 0.9660 1.0905 H 0 0 0 0 0 0 1.4226 -0.4234 0.9208 H 0 0 0 0 0 0 0.2710 0.5414 -1.8417 H 0 0 0 0 0 0 0.7253 2.4475 1.9934 H 0 0 0 0 0 0 -0.8741 5.2302 1.5407 H 0 0 0 0 0 0 -2.3875 4.3482 1.7886 H 0 0 0 0 0 0 -0.9791 3.9728 2.7772 H 0 0 0 0 0 0 -1.4131 5.7040 -0.8482 H 0 0 0 0 0 0 -1.6953 4.9409 -2.4100 H 0 0 0 0 0 0 -4.4308 4.7138 -0.7187 H 0 0 0 0 0 0 -6.7451 4.3174 -0.6273 H 0 0 0 0 0 0 -9.0620 5.2273 -0.6122 H 0 0 0 0 0 0 -7.5621 9.1217 -1.6569 H 0 0 0 0 0 0 -5.2548 8.2562 -1.6752 H 0 0 0 0 0 0 -10.5039 7.4017 -3.2935 H 0 0 0 0 0 0 -11.8499 7.1054 -2.3469 H 0 0 0 0 0 0 -2.9067 2.1816 -2.6438 H 0 0 0 0 0 0 -1.4416 2.7123 -3.4816 H 0 0 0 0 0 0 -1.7132 0.9957 -3.1635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00302412 > -20.2409 > 0.000109484 > 1 > ZINC00302412-215 $$$$ ZINC00303324 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.4750 3.9510 0.3542 C 0 0 0 0 0 0 1.3363 3.2245 -0.6975 C 0 0 0 0 0 0 2.7434 3.8601 -0.6720 C 0 0 0 0 0 0 0.7417 3.4612 -2.0998 C 0 0 0 0 0 0 1.3537 1.7148 -0.3957 C 0 0 0 0 0 0 0.1333 0.9950 -0.3825 C 0 0 0 0 0 0 0.1098 -0.3890 -0.1207 C 0 0 0 0 0 0 1.3142 -1.0685 0.1320 C 0 0 0 0 0 0 2.5366 -0.3731 0.1347 C 0 0 0 0 0 0 2.5561 1.0105 -0.1297 C 0 0 0 0 0 0 1.2952 -2.8390 0.4087 S 0 0 0 0 0 0 2.5311 -3.2281 1.1031 O 0 0 0 0 0 0 -0.0205 -3.2328 0.9314 O 0 0 0 0 0 0 1.4001 -3.4743 -1.1889 N 0 0 1 0 0 0 2.4985 -3.1307 -1.9766 N 0 0 0 0 0 0 2.1520 -2.3745 -2.9596 C 0 0 0 0 0 0 3.1187 -1.7920 -3.9148 C 0 0 0 0 0 0 2.5882 -1.0583 -5.0002 C 0 0 0 0 0 0 3.4342 -0.4595 -5.9528 C 0 0 0 0 0 0 4.8283 -0.5845 -5.8325 C 0 0 0 0 0 0 5.3744 -1.3092 -4.7558 C 0 0 0 0 0 0 4.5331 -1.9110 -3.7980 C 0 0 0 0 0 0 5.1300 -2.5910 -2.7731 O 0 0 0 0 0 0 5.6369 0.0008 -6.7616 O 0 0 0 0 0 0 0.8613 3.7846 1.3606 H 0 0 0 0 0 0 0.4611 5.0280 0.1834 H 0 0 0 0 0 0 -0.5613 3.6140 0.3439 H 0 0 0 0 0 0 3.4023 3.4134 -1.4177 H 0 0 0 0 0 0 2.6994 4.9281 -0.8886 H 0 0 0 0 0 0 3.2161 3.7552 0.3054 H 0 0 0 0 0 0 -0.2871 3.1098 -2.1763 H 0 0 0 0 0 0 0.7359 4.5211 -2.3563 H 0 0 0 0 0 0 1.3214 2.9429 -2.8647 H 0 0 0 0 0 0 -0.8006 1.5011 -0.5770 H 0 0 0 0 0 0 -0.8223 -0.9353 -0.1179 H 0 0 0 0 0 0 3.4548 -0.9097 0.3266 H 0 0 0 0 0 0 3.5147 1.5057 -0.1251 H 0 0 0 0 0 0 1.2941 -4.4871 -1.1360 H 0 0 0 0 0 0 1.0988 -2.1266 -3.1124 H 0 0 0 0 0 0 1.5198 -0.9461 -5.1140 H 0 0 0 0 0 0 3.0131 0.0975 -6.7777 H 0 0 0 0 0 0 6.4443 -1.4109 -4.6494 H 0 0 0 0 0 0 4.4822 -2.9757 -2.1912 H 0 0 0 0 0 0 6.5590 -0.1413 -6.6097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00303324 > 17.6642 > 6.15135e-05 > 1 > 14_R_11_15_38 > 14_R_11_15_38 > ZINC00303324-216 $$$$ ZINC00303420 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.5222 -0.6397 -0.0095 C 0 0 0 0 0 0 0.1211 -0.1222 0.2848 C 0 0 0 0 0 0 -0.6015 -0.7452 1.0578 O 0 0 0 0 0 0 -0.2238 1.0243 -0.3258 N 0 0 0 0 0 0 -1.4531 1.7323 -0.2477 C 0 0 0 0 0 0 -1.4268 3.1183 -0.5198 C 0 0 0 0 0 0 -2.6134 3.8771 -0.4724 C 0 0 0 0 0 0 -3.8330 3.2455 -0.1644 C 0 0 0 0 0 0 -3.8781 1.8623 0.0877 C 0 0 0 0 0 0 -2.6906 1.1053 0.0431 C 0 0 0 0 0 0 -5.3399 4.2093 -0.0733 S 0 0 0 0 0 0 -5.0947 5.5441 -0.6374 O 0 0 0 0 0 0 -6.4529 3.3730 -0.5408 O 0 0 0 0 0 0 -5.5541 4.4003 1.6163 N 0 0 2 0 0 0 -4.6048 5.2234 2.3667 C 0 0 0 0 0 0 -5.1454 5.5309 3.7692 C 0 0 0 0 0 0 -4.1740 6.3733 4.5738 C 0 0 0 0 0 0 -3.2474 5.7567 5.4418 C 0 0 0 0 0 0 -2.3419 6.5427 6.1818 C 0 0 0 0 0 0 -2.3581 7.9445 6.0569 C 0 0 0 0 0 0 -3.2803 8.5623 5.1916 C 0 0 0 0 0 0 -4.1872 7.7791 4.4505 C 0 0 0 0 0 0 -1.4864 8.6975 6.7673 F 0 0 0 0 0 0 2.2739 0.0689 0.3377 H 0 0 0 0 0 0 1.6900 -1.5888 0.5009 H 0 0 0 0 0 0 1.6554 -0.8030 -1.0789 H 0 0 0 0 0 0 0.5054 1.4650 -0.8632 H 0 0 0 0 0 0 -0.4971 3.6154 -0.7566 H 0 0 0 0 0 0 -2.5964 4.9394 -0.6697 H 0 0 0 0 0 0 -4.8238 1.3882 0.3071 H 0 0 0 0 0 0 -2.7509 0.0422 0.2273 H 0 0 0 0 0 0 -5.7939 3.5127 2.0530 H 0 0 0 0 0 0 -3.6465 4.7061 2.4289 H 0 0 0 0 0 0 -4.4314 6.1551 1.8249 H 0 0 0 0 0 0 -6.0971 6.0599 3.6957 H 0 0 0 0 0 0 -5.3499 4.6064 4.3107 H 0 0 0 0 0 0 -3.2249 4.6814 5.5453 H 0 0 0 0 0 0 -1.6319 6.0748 6.8476 H 0 0 0 0 0 0 -3.2882 9.6382 5.0991 H 0 0 0 0 0 0 -4.8904 8.2624 3.7868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00303420 > -15.0291 > 0.00010943 > 1 > 14_S_11_15_32 > 14_S_11_15_32 > ZINC00303420-217 $$$$ ZINC00304032 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.6720 -1.6117 -1.2495 C 0 0 0 0 0 0 2.6469 -0.1619 -0.7387 C 0 0 0 0 0 0 1.2333 0.3365 -0.4247 C 0 0 0 0 0 0 0.3702 -0.4628 -0.0691 O 0 0 0 0 0 0 1.0330 1.6570 -0.5779 N 0 0 0 0 0 0 -0.1483 2.4197 -0.3671 C 0 0 0 0 0 0 -0.2101 3.6954 -0.9647 C 0 0 0 0 0 0 -1.3386 4.5183 -0.7891 C 0 0 0 0 0 0 -2.4252 4.0822 0.0055 C 0 0 0 0 0 0 -2.3628 2.8075 0.6050 C 0 0 0 0 0 0 -1.2342 1.9849 0.4289 C 0 0 0 0 0 0 -3.6060 4.8442 0.2165 N 0 0 0 0 0 0 -3.8235 6.1564 0.0265 C 0 0 0 0 0 0 -2.9737 6.9701 -0.3295 O 0 0 0 0 0 0 -5.2280 6.5952 0.3478 C 0 0 0 0 0 0 -6.3000 5.8580 -0.2065 C 0 0 0 0 0 0 -7.6318 6.2334 0.0292 C 0 0 0 0 0 0 -7.9048 7.3699 0.8060 C 0 0 0 0 0 0 -6.8596 8.1415 1.3580 C 0 0 0 0 0 0 -5.5050 7.7421 1.1531 C 0 0 0 0 0 0 -4.3680 8.5256 1.8156 C 0 0 0 0 0 0 -7.2285 9.3450 2.1305 N 0 3 0 0 0 0 -8.1468 9.2388 2.9371 O 0 0 0 0 0 0 -6.6321 10.3927 1.9042 O 0 5 0 0 0 0 2.2918 -2.3026 -0.4956 H 0 0 0 0 0 0 2.0573 -1.7266 -2.1431 H 0 0 0 0 0 0 3.6867 -1.9210 -1.4994 H 0 0 0 0 0 0 3.1073 0.4875 -1.4837 H 0 0 0 0 0 0 3.2473 -0.0811 0.1678 H 0 0 0 0 0 0 1.8209 2.1698 -0.9383 H 0 0 0 0 0 0 0.6045 4.0567 -1.5751 H 0 0 0 0 0 0 -1.3481 5.4789 -1.2820 H 0 0 0 0 0 0 -3.1765 2.4450 1.2159 H 0 0 0 0 0 0 -1.2224 1.0246 0.9222 H 0 0 0 0 0 0 -4.3901 4.3478 0.6071 H 0 0 0 0 0 0 -6.1055 5.0018 -0.8381 H 0 0 0 0 0 0 -8.4432 5.6630 -0.4007 H 0 0 0 0 0 0 -8.9300 7.6694 0.9722 H 0 0 0 0 0 0 -4.0073 9.3045 1.1427 H 0 0 0 0 0 0 -4.6794 8.9963 2.7476 H 0 0 0 0 0 0 -3.5244 7.8891 2.0810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00304032 > 25.2743 > 7.52394e-05 > 1 > ZINC00304032-218 $$$$ ZINC00305680 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3871 -5.7717 0.0615 C 0 0 0 0 0 0 -0.8794 -5.6426 0.0366 C 0 0 0 0 0 0 -0.2303 -4.5290 0.0316 N 0 0 0 0 0 0 -0.8834 -3.3759 0.0514 N 0 0 0 0 0 0 -0.1966 -2.1651 0.0295 C 0 0 0 0 0 0 1.1329 -2.0296 0.0108 N 0 0 0 0 0 0 1.3022 -0.6522 -0.0297 C 0 0 0 0 0 0 0.1044 -0.0201 -0.0377 C 0 0 0 0 0 0 -0.8862 -0.9980 0.0131 N 0 0 0 0 0 0 -2.3309 -0.8075 0.0273 C 0 0 0 0 0 0 -2.8945 -0.6742 -1.3945 C 0 0 0 0 0 0 -4.4027 -0.5290 -1.3891 C 0 0 0 0 0 0 -5.2272 -1.6295 -1.7051 C 0 0 0 0 0 0 -6.6286 -1.4885 -1.6899 C 0 0 0 0 0 0 -7.2092 -0.2488 -1.3587 C 0 0 0 0 0 0 -6.3881 0.8510 -1.0435 C 0 0 0 0 0 0 -4.9868 0.7116 -1.0588 C 0 0 0 0 0 0 -0.0108 1.4362 -0.0993 C 0 0 0 0 0 0 -1.0888 2.0258 -0.1270 O 0 0 0 0 0 0 1.1775 2.0677 -0.1309 N 0 0 0 0 0 0 1.1549 3.0722 -0.1710 H 0 0 0 0 0 0 2.4114 1.4981 -0.1196 C 0 0 0 0 0 0 3.4087 2.2165 -0.1538 O 0 0 0 0 0 0 2.4868 0.1314 -0.0718 N 0 0 0 0 0 0 3.7906 -0.5332 -0.0629 C 0 0 0 0 0 0 -0.0793 -6.9108 0.0166 C 0 0 0 0 0 0 -2.7297 -6.3279 -0.8111 H 0 0 0 0 0 0 -2.7008 -6.3257 0.9463 H 0 0 0 0 0 0 -2.9229 -4.8246 0.0688 H 0 0 0 0 0 0 -1.8897 -3.3486 0.0682 H 0 0 0 0 0 0 -2.8019 -1.6417 0.5470 H 0 0 0 0 0 0 -2.5690 0.0755 0.6204 H 0 0 0 0 0 0 -2.4608 0.1958 -1.8901 H 0 0 0 0 0 0 -2.6132 -1.5395 -1.9964 H 0 0 0 0 0 0 -4.7922 -2.5841 -1.9635 H 0 0 0 0 0 0 -7.2595 -2.3307 -1.9345 H 0 0 0 0 0 0 -8.2842 -0.1406 -1.3483 H 0 0 0 0 0 0 -6.8326 1.8028 -0.7906 H 0 0 0 0 0 0 -4.3613 1.5596 -0.8154 H 0 0 0 0 0 0 4.3510 -0.2842 -0.9648 H 0 0 0 0 0 0 4.3759 -0.2128 0.7998 H 0 0 0 0 0 0 3.7034 -1.6191 -0.0176 H 0 0 0 0 0 0 -0.2893 -7.5134 0.9000 H 0 0 0 0 0 0 -0.3189 -7.5044 -0.8654 H 0 0 0 0 0 0 0.9931 -6.7094 -0.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00305680 > -35.6797 > 7.80224e-05 > 1 > ZINC00305680-219 $$$$ ZINC00306331 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.0061 -2.1210 1.3037 C 0 0 0 0 0 0 -5.3152 -1.9256 0.0788 O 0 0 0 0 0 0 -4.0190 -1.4618 0.1311 C 0 0 0 0 0 0 -3.3542 -1.2884 -1.0990 C 0 0 0 0 0 0 -2.0275 -0.8185 -1.1435 C 0 0 0 0 0 0 -1.3442 -0.5169 0.0514 C 0 0 0 0 0 0 -2.0014 -0.6819 1.2871 C 0 0 0 0 0 0 -3.3288 -1.1522 1.3296 C 0 0 0 0 0 0 0.0818 -0.0035 0.0075 C 0 0 0 0 0 0 0.0615 1.8111 -0.0427 S 0 0 0 0 0 0 1.8039 2.1151 -0.1063 C 0 0 0 0 0 0 2.7480 1.1789 -0.1017 N 0 0 0 0 0 0 3.9399 1.8863 -0.1104 N 0 0 0 0 0 0 3.7300 3.1705 -0.1158 N 0 0 0 0 0 0 2.3865 3.3256 -0.1371 N 0 0 0 0 0 0 1.7101 4.5689 -0.1195 C 0 0 0 0 0 0 0.7021 4.8696 -1.0632 C 0 0 0 0 0 0 0.0493 6.1182 -1.0336 C 0 0 0 0 0 0 0.3987 7.0841 -0.0616 C 0 0 0 0 0 0 1.4308 6.7939 0.8563 C 0 0 0 0 0 0 2.0826 5.5451 0.8289 C 0 0 0 0 0 0 -0.2747 8.4249 -0.0233 C 0 0 0 0 0 0 0.3089 9.4359 0.3461 O 0 0 0 0 0 0 -1.5624 8.4435 -0.3415 N 0 0 0 0 0 0 -5.5040 -2.8585 1.9313 H 0 0 0 0 0 0 -6.1104 -1.1861 1.8559 H 0 0 0 0 0 0 -7.0088 -2.4940 1.0955 H 0 0 0 0 0 0 -3.8719 -1.5187 -2.0186 H 0 0 0 0 0 0 -1.5394 -0.6886 -2.0984 H 0 0 0 0 0 0 -1.4900 -0.4443 2.2086 H 0 0 0 0 0 0 -3.7957 -1.2648 2.2957 H 0 0 0 0 0 0 0.5945 -0.3961 -0.8717 H 0 0 0 0 0 0 0.6308 -0.3467 0.8855 H 0 0 0 0 0 0 0.4291 4.1464 -1.8184 H 0 0 0 0 0 0 -0.7080 6.3325 -1.7735 H 0 0 0 0 0 0 1.7244 7.5371 1.5852 H 0 0 0 0 0 0 2.8722 5.3376 1.5376 H 0 0 0 0 0 0 -2.0369 7.5877 -0.5725 H 0 0 0 0 0 0 -2.0438 9.3264 -0.2920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00306331 > -2.06153 > 9.84058e-05 > 1 > ZINC00306331-220 $$$$ ZINC00307448 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.3038 1.6179 7.8017 C 0 0 0 0 0 0 -6.2720 2.2507 8.5223 C 0 0 0 0 0 0 -5.1992 2.8520 7.8351 C 0 0 0 0 0 0 -5.1509 2.8189 6.4274 C 0 0 0 0 0 0 -6.1903 2.1909 5.7076 C 0 0 0 0 0 0 -7.2634 1.5891 6.3940 C 0 0 0 0 0 0 -4.1006 3.4152 5.7780 O 0 0 0 0 0 0 -3.3379 2.6350 4.9472 C 0 0 0 0 0 0 -2.7207 1.4554 5.4124 C 0 0 0 0 0 0 -1.9354 0.6730 4.5440 C 0 0 0 0 0 0 -1.7472 1.0696 3.1974 C 0 0 0 0 0 0 -2.3694 2.2509 2.7392 C 0 0 0 0 0 0 -3.1547 3.0309 3.6095 C 0 0 0 0 0 0 -0.9841 0.3330 2.2506 N 0 0 0 0 0 0 -0.1011 -0.6656 2.4353 C 0 0 0 0 0 0 0.2143 -1.1124 3.5356 O 0 0 0 0 0 0 0.5585 -1.2542 1.1796 C 0 0 1 0 0 0 1.6241 -1.0367 1.2681 H 0 0 0 0 0 0 0.3835 -2.7783 1.1218 C 0 0 0 0 0 0 1.2561 -3.4128 0.0274 C 0 0 0 0 0 0 1.9851 -4.3512 0.3403 O 0 0 0 0 0 0 1.1211 -2.9570 -1.2814 N 0 0 0 0 0 0 0.5882 -1.8061 -1.5232 C 0 0 0 0 0 0 0.0068 -0.5183 -0.3867 S 0 0 0 0 0 0 0.4057 -1.3982 -2.8204 N 0 0 0 0 0 0 -8.1268 1.1565 8.3286 H 0 0 0 0 0 0 -6.3029 2.2762 9.6019 H 0 0 0 0 0 0 -4.4082 3.3389 8.3865 H 0 0 0 0 0 0 -6.1616 2.1691 4.6281 H 0 0 0 0 0 0 -8.0551 1.1062 5.8399 H 0 0 0 0 0 0 -2.8529 1.1451 6.4386 H 0 0 0 0 0 0 -1.4945 -0.2297 4.9384 H 0 0 0 0 0 0 -2.2464 2.5761 1.7167 H 0 0 0 0 0 0 -3.6212 3.9373 3.2527 H 0 0 0 0 0 0 -1.0896 0.6118 1.2869 H 0 0 0 0 0 0 0.6542 -3.2295 2.0783 H 0 0 0 0 0 0 -0.6596 -3.0428 0.9444 H 0 0 0 0 0 0 0.0115 -0.5103 -3.0883 H 0 0 0 0 0 0 0.6817 -1.9732 -3.6025 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00307448 > 17_R_24_15_19_18 > -23.7418 > 8.49506e-05 > 1 > 17_R_24_15_19_18 > 17_R_24_15_19_18 > ZINC00307448-221 $$$$ ZINC00311448 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.1974 1.2341 -2.9089 C 0 0 0 0 0 0 -1.6751 1.9842 -1.6916 C 0 0 0 0 0 0 -2.2594 2.9694 -1.2519 O 0 0 0 0 0 0 -0.5083 1.4729 -1.1350 N 0 0 0 0 0 0 0.5541 2.3324 -0.1039 S 0 0 0 0 0 0 1.4752 1.3273 0.4465 O 0 0 0 0 0 0 1.0759 3.4750 -0.8678 O 0 0 0 0 0 0 -0.5025 2.9299 1.2173 C 0 0 0 0 0 0 -0.7774 4.3046 1.3398 C 0 0 0 0 0 0 -1.6131 4.7609 2.3786 C 0 0 0 0 0 0 -2.1698 3.8428 3.3042 C 0 0 0 0 0 0 -1.8922 2.4646 3.1626 C 0 0 0 0 0 0 -1.0562 2.0076 2.1243 C 0 0 0 0 0 0 -3.0374 4.2273 4.3612 N 0 0 0 0 0 0 -3.1862 5.4278 4.9477 C 0 0 0 0 0 0 -2.5424 6.4363 4.6638 O 0 0 0 0 0 0 -4.2296 5.4432 6.0298 C 0 0 0 0 0 0 -5.5301 4.9729 5.7319 C 0 0 0 0 0 0 -6.5417 4.9886 6.7087 C 0 0 0 0 0 0 -6.2597 5.4780 7.9950 C 0 0 0 0 0 0 -4.9706 5.9510 8.3029 C 0 0 0 0 0 0 -3.9399 5.9428 7.3276 C 0 0 0 0 0 0 -2.6549 6.3674 7.5988 O 0 0 0 0 0 0 -2.4123 7.0773 8.8041 C 0 0 0 0 0 0 -2.3965 0.1915 -2.6624 H 0 0 0 0 0 0 -3.1262 1.6855 -3.2590 H 0 0 0 0 0 0 -1.4725 1.2752 -3.7218 H 0 0 0 0 0 0 -0.0166 0.7002 -1.5721 H 0 0 0 0 0 0 -0.3562 5.0015 0.6299 H 0 0 0 0 0 0 -1.8198 5.8194 2.4384 H 0 0 0 0 0 0 -2.3095 1.7462 3.8531 H 0 0 0 0 0 0 -0.8310 0.9569 2.0166 H 0 0 0 0 0 0 -3.5779 3.4944 4.7898 H 0 0 0 0 0 0 -5.7636 4.6153 4.7390 H 0 0 0 0 0 0 -7.5343 4.6340 6.4696 H 0 0 0 0 0 0 -7.0336 5.4936 8.7487 H 0 0 0 0 0 0 -4.7955 6.3112 9.3047 H 0 0 0 0 0 0 -1.3860 7.4443 8.8023 H 0 0 0 0 0 0 -3.0708 7.9418 8.8996 H 0 0 0 0 0 0 -2.5292 6.4327 9.6759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00311448 > -13.0208 > 7.05592e-05 > 1 > ZINC00311448-222 $$$$ ZINC00311458 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.3225 -9.2742 -0.6188 C 0 0 0 0 0 0 0.2942 -8.5171 0.5738 C 0 0 0 0 0 0 1.7512 -9.0023 0.7355 C 0 0 0 0 0 0 -0.4673 -8.8846 1.8626 C 0 0 0 0 0 0 0.1901 -7.0007 0.3293 C 0 0 0 0 0 0 -1.0837 -6.4078 0.1664 C 0 0 0 0 0 0 -1.2178 -5.0245 -0.0590 C 0 0 0 0 0 0 -0.0802 -4.1939 -0.1179 C 0 0 0 0 0 0 1.1981 -4.7798 0.0260 C 0 0 0 0 0 0 1.3304 -6.1641 0.2518 C 0 0 0 0 0 0 -0.2426 -2.7214 -0.3713 C 0 0 0 0 0 0 -1.1882 -2.3089 -1.0407 O 0 0 0 0 0 0 0.6709 -1.9486 0.2414 N 0 0 0 0 0 0 0.8856 -0.5362 0.2104 C 0 0 0 0 0 0 -0.1357 0.3482 -0.2186 C 0 0 0 0 0 0 0.0706 1.7357 -0.2445 C 0 0 0 0 0 0 1.3014 2.2678 0.1648 C 0 0 0 0 0 0 2.3333 1.4165 0.6125 C 0 0 0 0 0 0 2.1377 0.0052 0.6493 C 0 0 0 0 0 0 3.2742 -0.8677 1.1555 C 0 0 0 0 0 0 3.1837 -2.0893 1.2561 O 0 0 0 0 0 0 4.4115 -0.2440 1.5024 N 0 0 0 0 0 0 5.2202 -0.7342 1.8526 H 0 0 0 0 0 0 4.5912 1.1675 1.4510 N 0 0 0 0 0 0 5.5019 1.4688 1.7616 H 0 0 0 0 0 0 3.6412 2.0228 1.0478 C 0 0 0 0 0 0 3.8359 3.2332 1.0347 O 0 0 0 0 0 0 0.1841 -9.0176 -1.5500 H 0 0 0 0 0 0 -0.2451 -10.3541 -0.4898 H 0 0 0 0 0 0 -1.3795 -9.0434 -0.7505 H 0 0 0 0 0 0 2.2434 -8.5234 1.5828 H 0 0 0 0 0 0 1.7932 -10.0778 0.9104 H 0 0 0 0 0 0 2.3435 -8.8035 -0.1585 H 0 0 0 0 0 0 -1.5284 -8.6448 1.7964 H 0 0 0 0 0 0 -0.3943 -9.9508 2.0794 H 0 0 0 0 0 0 -0.0656 -8.3466 2.7221 H 0 0 0 0 0 0 -1.9768 -7.0129 0.2097 H 0 0 0 0 0 0 -2.2024 -4.5960 -0.1871 H 0 0 0 0 0 0 2.0934 -4.1789 -0.0440 H 0 0 0 0 0 0 2.3284 -6.5595 0.3574 H 0 0 0 0 0 0 1.3857 -2.4718 0.7339 H 0 0 0 0 0 0 -1.1046 -0.0098 -0.5309 H 0 0 0 0 0 0 -0.7200 2.3920 -0.5791 H 0 0 0 0 0 0 1.4510 3.3389 0.1384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC00311458 > 16.8345 > 7.912e-05 > 1 > ZINC00311458-223 $$$$ ZINC00312149 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.9924 0.1648 -1.3186 C 0 0 0 0 0 0 -6.0490 0.3817 0.1202 N 0 0 0 0 0 0 -7.1041 0.2535 0.9599 C 0 0 0 0 0 0 -6.7883 0.5360 2.2286 N 0 0 0 0 0 0 -5.4561 0.8682 2.2279 N 0 0 0 0 0 0 -5.0634 0.7615 0.9593 C 0 0 0 0 0 0 -3.4182 1.0850 0.4046 S 0 0 0 0 0 0 -2.6208 1.4146 2.0168 C 0 0 0 0 0 0 -1.1251 1.7244 1.9430 C 0 0 0 0 0 0 -0.4860 1.8134 2.9879 O 0 0 0 0 0 0 -0.6034 1.8761 0.7128 N 0 0 0 0 0 0 0.7295 2.1617 0.3057 C 0 0 0 0 0 0 1.7455 2.6147 1.1825 C 0 0 0 0 0 0 3.0380 2.8860 0.6927 C 0 0 0 0 0 0 3.3308 2.7149 -0.6733 C 0 0 0 0 0 0 2.3243 2.2735 -1.5531 C 0 0 0 0 0 0 1.0319 2.0018 -1.0645 C 0 0 0 0 0 0 2.5905 2.1068 -2.8804 O 0 0 0 0 0 0 -8.4652 -0.1445 0.5933 C 0 0 0 0 0 0 -9.5979 -0.3082 1.3440 C 0 0 0 0 0 0 -10.6300 -0.7079 0.4499 C 0 0 0 0 0 0 -10.0536 -0.7604 -0.7868 C 0 0 0 0 0 0 -8.7372 -0.4204 -0.7165 O 0 0 0 0 0 0 -6.2676 -0.8657 -1.5440 H 0 0 0 0 0 0 -6.6886 0.8391 -1.8176 H 0 0 0 0 0 0 -4.9940 0.3479 -1.7125 H 0 0 0 0 0 0 -2.7568 0.5493 2.6668 H 0 0 0 0 0 0 -3.1170 2.2572 2.4995 H 0 0 0 0 0 0 -1.2717 1.7174 -0.0277 H 0 0 0 0 0 0 1.5596 2.7684 2.2349 H 0 0 0 0 0 0 3.8056 3.2287 1.3710 H 0 0 0 0 0 0 4.3271 2.9279 -1.0318 H 0 0 0 0 0 0 0.2744 1.6637 -1.7562 H 0 0 0 0 0 0 3.4840 2.3034 -3.1162 H 0 0 0 0 0 0 -9.6631 -0.1549 2.4119 H 0 0 0 0 0 0 -11.6620 -0.9287 0.6826 H 0 0 0 0 0 0 -10.4166 -1.0079 -1.7744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 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 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 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 34 1 0 0 0 19 23 1 0 0 0 19 20 2 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 M END > ZINC00312149 > -2.34636 > 6.72141e-05 > 1 > ZINC00312149-224 $$$$ ZINC00312488 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 3.2773 -6.3984 -0.7762 C 0 0 0 0 0 0 3.0419 -4.9058 -0.6711 C 0 0 0 0 0 0 2.5195 -4.3532 0.5156 C 0 0 0 0 0 0 2.3010 -2.9657 0.6137 C 0 0 0 0 0 0 2.5985 -2.1185 -0.4752 C 0 0 0 0 0 0 3.1293 -2.6730 -1.6580 C 0 0 0 0 0 0 3.3484 -4.0607 -1.7567 C 0 0 0 0 0 0 2.4160 -0.7871 -0.3982 N 0 0 0 0 0 0 1.4608 0.0170 0.1092 C 0 0 0 0 0 0 1.6538 1.4239 0.0904 C 0 0 0 0 0 0 0.6963 2.2760 0.5153 N 0 0 0 0 0 0 -0.4440 1.7167 0.9873 C 0 0 0 0 0 0 -0.6236 0.3223 1.0328 C 0 0 0 0 0 0 0.3285 -0.5362 0.5941 N 0 0 0 0 0 0 -1.8175 0.0210 1.5439 N 0 0 0 0 0 0 -2.3802 1.2834 1.8138 O 0 0 0 0 0 0 -1.5202 2.3425 1.4644 N 0 0 0 0 0 0 2.8330 1.9228 -0.3304 N 0 0 0 0 0 0 3.3251 3.1588 -0.5346 C 0 0 0 0 0 0 2.5521 4.1647 -1.1530 C 0 0 0 0 0 0 3.0959 5.4446 -1.3740 C 0 0 0 0 0 0 4.4197 5.7289 -0.9824 C 0 0 0 0 0 0 5.1968 4.7232 -0.3730 C 0 0 0 0 0 0 4.6520 3.4434 -0.1520 C 0 0 0 0 0 0 5.0047 7.1055 -1.2206 C 0 0 0 0 0 0 3.1782 -6.7374 -1.8078 H 0 0 0 0 0 0 4.2797 -6.6468 -0.4270 H 0 0 0 0 0 0 2.5562 -6.9493 -0.1716 H 0 0 0 0 0 0 2.2830 -4.9882 1.3568 H 0 0 0 0 0 0 1.9018 -2.5582 1.5309 H 0 0 0 0 0 0 3.3674 -2.0449 -2.5036 H 0 0 0 0 0 0 3.7516 -4.4723 -2.6705 H 0 0 0 0 0 0 2.9569 -0.2734 -1.0781 H 0 0 0 0 0 0 3.5506 1.2253 -0.1986 H 0 0 0 0 0 0 1.5366 3.9628 -1.4606 H 0 0 0 0 0 0 2.4897 6.2045 -1.8450 H 0 0 0 0 0 0 6.2134 4.9284 -0.0709 H 0 0 0 0 0 0 5.2641 2.6892 0.3203 H 0 0 0 0 0 0 5.4740 7.1501 -2.2036 H 0 0 0 0 0 0 4.2294 7.8708 -1.1746 H 0 0 0 0 0 0 5.7571 7.3452 -0.4686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 34 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 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00312488 > 2.61459 > 0.000137547 > 1 > ZINC00312488-225 $$$$ ZINC00314236 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.2145 8.4498 1.4002 C 0 0 0 0 0 0 -3.1627 7.5049 0.9365 O 0 0 0 0 0 0 -2.8939 6.8028 -0.1811 C 0 0 0 0 0 0 -1.8764 6.9776 -0.8560 O 0 0 0 0 0 0 -3.9541 5.7871 -0.5041 C 0 0 0 0 0 0 -5.2621 5.9905 0.0040 C 0 0 0 0 0 0 -6.3016 5.0858 -0.2737 C 0 0 0 0 0 0 -6.0481 3.9550 -1.0644 C 0 0 0 0 0 0 -4.7580 3.7290 -1.5740 C 0 0 0 0 0 0 -3.6981 4.6337 -1.3101 C 0 0 0 0 0 0 -2.3717 4.3817 -1.7748 N 0 0 0 0 0 0 -1.8862 3.4910 -2.6549 C 0 0 0 0 0 0 -2.5640 2.7261 -3.3391 O 0 0 0 0 0 0 -0.3617 3.4910 -2.7977 C 0 0 0 0 0 0 0.2430 3.6736 -1.5150 O 0 0 0 0 0 0 0.4838 2.5255 -0.7952 C 0 0 0 0 0 0 1.3767 1.5582 -1.3098 C 0 0 0 0 0 0 1.6482 0.3774 -0.5953 C 0 0 0 0 0 0 1.0374 0.1565 0.6512 C 0 0 0 0 0 0 0.1575 1.1194 1.1802 C 0 0 0 0 0 0 -0.1306 2.3077 0.4682 C 0 0 0 0 0 0 -1.0693 3.3131 1.0754 C 0 0 0 0 0 0 -0.8665 4.5216 1.0478 O 0 0 0 0 0 0 -2.1825 2.8152 1.6005 N 0 0 0 0 0 0 -2.5753 8.9223 2.3135 H 0 0 0 0 0 0 -1.2619 7.9652 1.6199 H 0 0 0 0 0 0 -2.0452 9.2289 0.6558 H 0 0 0 0 0 0 -5.4899 6.8579 0.6069 H 0 0 0 0 0 0 -7.2938 5.2623 0.1168 H 0 0 0 0 0 0 -6.8420 3.2551 -1.2815 H 0 0 0 0 0 0 -4.6081 2.8367 -2.1616 H 0 0 0 0 0 0 -1.6510 4.9619 -1.3552 H 0 0 0 0 0 0 -0.0753 4.3252 -3.4383 H 0 0 0 0 0 0 -0.0355 2.5811 -3.3025 H 0 0 0 0 0 0 1.8670 1.7252 -2.2576 H 0 0 0 0 0 0 2.3328 -0.3535 -1.0007 H 0 0 0 0 0 0 1.2531 -0.7452 1.2064 H 0 0 0 0 0 0 -0.2850 0.9474 2.1506 H 0 0 0 0 0 0 -2.3625 1.8276 1.5341 H 0 0 0 0 0 0 -2.8649 3.4585 1.9660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00314236 > 5.63118 > 0.000119577 > 1 > ZINC00314236-226 $$$$ ZINC00314337 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.8886 3.5753 -0.1486 C 0 0 0 0 0 0 7.9449 3.0978 -1.2650 C 0 0 0 0 0 0 8.7317 2.7114 -2.5285 C 0 0 0 0 0 0 7.0939 1.9160 -0.7798 C 0 0 0 0 0 0 7.6516 0.8745 -0.4412 O 0 0 0 0 0 0 5.7657 2.1200 -0.7534 N 0 0 0 0 0 0 4.7138 1.2458 -0.3593 C 0 0 0 0 0 0 4.8743 -0.1442 -0.1466 C 0 0 0 0 0 0 3.7719 -0.9355 0.2250 C 0 0 0 0 0 0 2.5020 -0.3527 0.3876 C 0 0 0 0 0 0 2.3211 1.0308 0.1834 C 0 0 0 0 0 0 3.4333 1.8192 -0.2028 C 0 0 0 0 0 0 1.0052 1.5456 0.3481 N 0 0 0 0 0 0 0.5978 2.8179 0.4963 C 0 0 0 0 0 0 1.3310 3.8032 0.5216 O 0 0 0 0 0 0 -0.8869 2.9783 0.6388 C 0 0 0 0 0 0 -1.5814 2.2015 1.5970 C 0 0 0 0 0 0 -2.9631 2.3800 1.7992 C 0 0 0 0 0 0 -3.6627 3.3447 1.0527 C 0 0 0 0 0 0 -2.9800 4.1237 0.0994 C 0 0 0 0 0 0 -1.5962 3.9457 -0.1248 C 0 0 0 0 0 0 -0.9406 4.7529 -1.1699 N 0 3 0 0 0 0 -1.1360 5.9633 -1.1545 O 0 0 0 0 0 0 -0.3091 4.1627 -2.0413 O 0 5 0 0 0 0 9.6020 2.7970 0.1274 H 0 0 0 0 0 0 9.4572 4.4513 -0.4606 H 0 0 0 0 0 0 8.3334 3.8451 0.7507 H 0 0 0 0 0 0 7.2829 3.9257 -1.5223 H 0 0 0 0 0 0 8.0651 2.3669 -3.3201 H 0 0 0 0 0 0 9.2949 3.5598 -2.9172 H 0 0 0 0 0 0 9.4409 1.9077 -2.3237 H 0 0 0 0 0 0 5.4767 3.0479 -1.0179 H 0 0 0 0 0 0 5.8294 -0.6319 -0.2702 H 0 0 0 0 0 0 3.9055 -1.9957 0.3833 H 0 0 0 0 0 0 1.6720 -0.9824 0.6735 H 0 0 0 0 0 0 3.3193 2.8757 -0.3907 H 0 0 0 0 0 0 0.2667 0.8620 0.3805 H 0 0 0 0 0 0 -1.0513 1.4823 2.2058 H 0 0 0 0 0 0 -3.4843 1.7884 2.5390 H 0 0 0 0 0 0 -4.7218 3.4904 1.2121 H 0 0 0 0 0 0 -3.5192 4.8623 -0.4771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00314337 > 7.73522 > 8.52115e-05 > 1 > ZINC00314337-227 $$$$ ZINC00314531 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.0752 1.3525 -2.7547 C 0 0 0 0 0 0 -1.3062 1.5976 -1.2589 C 0 0 0 0 0 0 -0.1660 1.0506 -0.3880 C 0 0 0 0 0 0 -0.4122 1.2983 1.0878 C 0 0 0 0 0 0 -0.8420 0.3221 1.9218 C 0 0 0 0 0 0 -1.0552 0.6085 3.3376 C 0 0 0 0 0 0 -1.4464 -0.2115 4.1628 O 0 0 0 0 0 0 -0.7865 1.8769 3.7016 N 0 0 0 0 0 0 -0.9246 2.1047 4.6722 H 0 0 0 0 0 0 -0.3376 2.8585 2.8207 C 0 0 0 0 0 0 -0.1534 2.5882 1.5678 N 0 0 0 0 0 0 -0.0872 4.4286 3.6866 S 0 0 0 0 0 0 0.4747 5.4726 2.3003 C 0 0 0 0 0 0 0.8022 6.9255 2.6029 C 0 0 0 0 0 0 1.1828 7.7468 1.6723 N 0 0 0 0 0 0 1.4638 9.0719 2.0497 C 0 0 0 0 0 0 1.8800 9.9943 1.0681 C 0 0 0 0 0 0 2.1675 11.3277 1.4212 C 0 0 0 0 0 0 2.0410 11.7496 2.7591 C 0 0 0 0 0 0 1.6259 10.8367 3.7482 C 0 0 0 0 0 0 1.3378 9.5015 3.3959 C 0 0 0 0 0 0 0.8926 8.4982 4.4211 C 0 0 0 0 0 0 0.6532 7.2676 3.9497 N 0 0 0 0 0 0 0.7565 8.7829 5.6089 O 0 0 0 0 0 0 -0.1581 1.8336 -3.0964 H 0 0 0 0 0 0 -0.9970 0.2872 -2.9736 H 0 0 0 0 0 0 -1.8992 1.7527 -3.3462 H 0 0 0 0 0 0 -2.2484 1.1374 -0.9584 H 0 0 0 0 0 0 -1.4181 2.6684 -1.0822 H 0 0 0 0 0 0 -0.0402 -0.0189 -0.5627 H 0 0 0 0 0 0 0.7780 1.5200 -0.6689 H 0 0 0 0 0 0 -1.0353 -0.6743 1.5526 H 0 0 0 0 0 0 1.3590 5.0085 1.8616 H 0 0 0 0 0 0 -0.2947 5.4514 1.5274 H 0 0 0 0 0 0 1.9802 9.6808 0.0388 H 0 0 0 0 0 0 2.4858 12.0279 0.6628 H 0 0 0 0 0 0 2.2620 12.7727 3.0273 H 0 0 0 0 0 0 1.5281 11.1585 4.7757 H 0 0 0 0 0 0 0.3524 6.5707 4.6107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 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 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 2 0 0 0 23 39 1 0 0 0 M END > ZINC00314531 > -52.7709 > 9.11859e-05 > 1 > ZINC00314531-228 $$$$ ZINC00314545 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.6199 1.0335 1.1527 C 0 0 0 0 0 0 -4.9767 0.9303 -0.2403 C 0 0 0 0 0 0 -5.9852 1.2894 -1.3444 C 0 0 0 0 0 0 -3.7395 1.8343 -0.3289 C 0 0 0 0 0 0 -3.8699 3.0482 -0.1865 O 0 0 0 0 0 0 -2.5684 1.2122 -0.5465 N 0 0 0 0 0 0 -1.2650 1.7651 -0.6823 C 0 0 0 0 0 0 -1.0173 3.1167 -1.0192 C 0 0 0 0 0 0 0.3038 3.5828 -1.1498 C 0 0 0 0 0 0 1.3876 2.7064 -0.9585 C 0 0 0 0 0 0 1.1608 1.3503 -0.6446 C 0 0 0 0 0 0 -0.1718 0.8905 -0.5022 C 0 0 0 0 0 0 2.3037 0.5251 -0.4551 N 0 0 0 0 0 0 2.3953 -0.8156 -0.4461 C 0 0 0 0 0 0 1.4756 -1.5872 -0.7115 O 0 0 0 0 0 0 3.7774 -1.3455 -0.1861 C 0 0 0 0 0 0 4.6431 -0.7138 0.7368 C 0 0 0 0 0 0 5.9293 -1.2373 0.9798 C 0 0 0 0 0 0 6.3731 -2.4046 0.3155 C 0 0 0 0 0 0 5.4977 -3.0412 -0.5941 C 0 0 0 0 0 0 4.2112 -2.5199 -0.8378 C 0 0 0 0 0 0 7.7220 -2.9509 0.5719 N 0 3 0 0 0 0 8.0587 -3.9684 -0.0252 O 0 0 0 0 0 0 8.4440 -2.3585 1.3678 O 0 5 0 0 0 0 -5.9831 2.0439 1.3477 H 0 0 0 0 0 0 -6.4659 0.3529 1.2480 H 0 0 0 0 0 0 -4.9056 0.7846 1.9384 H 0 0 0 0 0 0 -4.6675 -0.1047 -0.3924 H 0 0 0 0 0 0 -6.3596 2.3073 -1.2237 H 0 0 0 0 0 0 -5.5301 1.2224 -2.3334 H 0 0 0 0 0 0 -6.8426 0.6166 -1.3294 H 0 0 0 0 0 0 -2.6176 0.2066 -0.5714 H 0 0 0 0 0 0 -1.8252 3.8137 -1.1869 H 0 0 0 0 0 0 0.4823 4.6181 -1.4013 H 0 0 0 0 0 0 2.3926 3.0881 -1.0663 H 0 0 0 0 0 0 -0.3727 -0.1369 -0.2398 H 0 0 0 0 0 0 3.1831 1.0036 -0.3512 H 0 0 0 0 0 0 4.3261 0.1656 1.2793 H 0 0 0 0 0 0 6.5784 -0.7429 1.6888 H 0 0 0 0 0 0 5.8110 -3.9395 -1.1072 H 0 0 0 0 0 0 3.5513 -3.0253 -1.5304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00314545 > 19.5762 > 0.00017915 > 1 > ZINC00314545-229 $$$$ ZINC00318835 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.4913 13.9189 -1.9519 C 0 0 0 0 0 0 2.3745 12.4016 -1.9987 C 0 0 0 0 0 0 2.1040 11.8545 -3.0639 O 0 0 0 0 0 0 2.5974 11.7625 -0.8372 N 0 0 0 0 0 0 2.5626 10.3698 -0.5509 C 0 0 0 0 0 0 3.1649 9.9428 0.6506 C 0 0 0 0 0 0 3.1598 8.5831 1.0153 C 0 0 0 0 0 0 2.5368 7.6220 0.1846 C 0 0 0 0 0 0 1.9320 8.0492 -1.0153 C 0 0 0 0 0 0 1.9369 9.4088 -1.3797 C 0 0 0 0 0 0 2.4970 6.2307 0.4708 N 0 0 0 0 0 0 2.7851 5.5648 1.6022 C 0 0 0 0 0 0 3.1523 6.0866 2.6527 O 0 0 0 0 0 0 2.6201 4.0441 1.5412 C 0 0 0 0 0 0 2.1399 3.6594 0.2520 O 0 0 0 0 0 0 1.9321 2.3202 0.0090 C 0 0 0 0 0 0 1.4634 1.9702 -1.2723 C 0 0 0 0 0 0 1.2227 0.6241 -1.6102 C 0 0 0 0 0 0 1.4468 -0.4059 -0.6687 C 0 0 0 0 0 0 1.9172 -0.0550 0.6174 C 0 0 0 0 0 0 2.1584 1.2916 0.9563 C 0 0 0 0 0 0 1.1948 -1.8189 -1.0211 N 0 3 0 0 0 0 0.7864 -2.0698 -2.1505 O 0 0 0 0 0 0 1.4058 -2.6745 -0.1674 O 0 5 0 0 0 0 3.5021 14.2173 -1.6745 H 0 0 0 0 0 0 2.2684 14.3461 -2.9303 H 0 0 0 0 0 0 1.7876 14.3366 -1.2320 H 0 0 0 0 0 0 2.8675 12.3542 -0.0686 H 0 0 0 0 0 0 3.6475 10.6524 1.3063 H 0 0 0 0 0 0 3.6476 8.3044 1.9367 H 0 0 0 0 0 0 1.4491 7.3390 -1.6704 H 0 0 0 0 0 0 1.4466 9.6895 -2.2996 H 0 0 0 0 0 0 2.1722 5.6243 -0.2688 H 0 0 0 0 0 0 1.9188 3.7410 2.3202 H 0 0 0 0 0 0 3.5877 3.5835 1.7460 H 0 0 0 0 0 0 1.2860 2.7428 -2.0063 H 0 0 0 0 0 0 0.8632 0.3823 -2.6003 H 0 0 0 0 0 0 2.0957 -0.8255 1.3538 H 0 0 0 0 0 0 2.5169 1.5048 1.9520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00318835 > 6.1349 > 5.87822e-05 > 1 > ZINC00318835-230 $$$$ ZINC00327475 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7296 15.5238 0.4632 C 0 0 0 0 0 0 1.3974 14.0802 0.7786 C 0 0 0 0 0 0 0.9264 13.2220 -0.2329 C 0 0 0 0 0 0 0.6164 11.8806 0.0628 C 0 0 0 0 0 0 0.7623 11.3716 1.3771 C 0 0 0 0 0 0 1.2454 12.2459 2.3830 C 0 0 0 0 0 0 1.5558 13.5869 2.0874 C 0 0 0 0 0 0 0.4521 9.9966 1.6490 N 0 0 0 0 0 0 0.3756 9.0003 0.5838 C 0 0 0 0 0 0 0.2380 7.6266 1.2684 C 0 0 2 0 0 0 -0.5723 7.0635 0.8042 H 0 0 0 0 0 0 -0.1177 7.9556 2.7245 C 0 0 0 0 0 0 0.1101 9.4516 2.8336 C 0 0 0 0 0 0 -0.0628 10.0370 3.9015 O 0 0 0 0 0 0 1.5344 6.8108 1.1919 C 0 0 0 0 0 0 2.5827 7.2965 1.6107 O 0 0 0 0 0 0 1.4455 5.5876 0.6502 N 0 0 0 0 0 0 2.4873 4.7250 0.5398 N 0 0 0 0 0 0 2.3287 3.5938 -0.0615 C 0 0 0 0 0 0 1.1354 3.1635 -0.8253 C 0 0 0 0 0 0 0.5380 4.0324 -1.7693 C 0 0 0 0 0 0 -0.5892 3.6270 -2.5090 C 0 0 0 0 0 0 -1.1255 2.3406 -2.3199 C 0 0 0 0 0 0 -0.5287 1.4585 -1.3999 C 0 0 0 0 0 0 0.6013 1.8598 -0.6574 C 0 0 0 0 0 0 1.1579 0.9750 0.2239 O 0 0 0 0 0 0 0.8556 16.1546 0.6266 H 0 0 0 0 0 0 2.5378 15.8841 1.1004 H 0 0 0 0 0 0 2.0455 15.6342 -0.5744 H 0 0 0 0 0 0 0.8010 13.5883 -1.2415 H 0 0 0 0 0 0 0.2579 11.2569 -0.7412 H 0 0 0 0 0 0 1.3987 11.9038 3.3958 H 0 0 0 0 0 0 1.9199 14.2319 2.8740 H 0 0 0 0 0 0 1.2600 9.0620 -0.0541 H 0 0 0 0 0 0 -0.4983 9.1978 -0.0376 H 0 0 0 0 0 0 -1.1619 7.7334 2.9425 H 0 0 0 0 0 0 0.5007 7.4336 3.4570 H 0 0 0 0 0 0 0.5581 5.2361 0.3249 H 0 0 0 0 0 0 3.1469 2.8752 0.0001 H 0 0 0 0 0 0 0.9586 5.0127 -1.9447 H 0 0 0 0 0 0 -1.0352 4.2985 -3.2292 H 0 0 0 0 0 0 -1.9885 2.0253 -2.8891 H 0 0 0 0 0 0 -0.9470 0.4705 -1.2744 H 0 0 0 0 0 0 0.7268 0.1349 0.2583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC00327475 > 10_S_15_9_12_11 > 29.2429 > 7.56475e-05 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC00327475-231 $$$$ ZINC00337066 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 11.5163 2.9156 -0.3331 C 0 0 0 0 0 0 11.7785 1.5097 -0.0870 N 0 0 0 0 0 0 13.0504 0.9595 -0.0569 C 0 0 0 0 0 0 12.9359 -0.3819 0.1660 C 0 0 0 0 0 0 11.5501 -0.6743 0.2799 C 0 0 0 0 0 0 10.8488 0.4919 0.1336 C 0 0 0 0 0 0 9.3998 0.7100 0.1896 C 0 0 0 0 0 0 8.6523 1.8991 0.4594 C 0 0 0 0 0 0 7.3553 1.4841 0.3968 C 0 0 0 0 0 0 7.3440 0.1434 0.1016 N 0 0 0 0 0 0 6.5343 -0.4340 -0.0711 H 0 0 0 0 0 0 8.5971 -0.3374 -0.0109 N 0 0 0 0 0 0 6.1759 2.3506 0.6104 C 0 0 0 0 0 0 6.2596 3.5714 0.4806 O 0 0 0 0 0 0 5.0535 1.7310 1.0092 N 0 0 0 0 0 0 3.8794 2.3702 1.2324 N 0 0 0 0 0 0 2.8908 1.6755 1.6718 C 0 0 0 0 0 0 1.5566 2.2485 1.9572 C 0 0 0 0 0 0 0.5677 1.3542 2.4224 C 0 0 0 0 0 0 -0.7299 1.8055 2.7191 C 0 0 0 0 0 0 -1.0582 3.1618 2.5546 C 0 0 0 0 0 0 -0.0885 4.0833 2.0907 C 0 0 0 0 0 0 1.2169 3.6232 1.7937 C 0 0 0 0 0 0 2.1282 4.5433 1.3492 O 0 0 0 0 0 0 -0.3438 5.4274 1.9075 O 0 0 0 0 0 0 -1.6416 5.9207 2.2003 C 0 0 0 0 0 0 11.2376 3.4075 0.5986 H 0 0 0 0 0 0 12.4083 3.4013 -0.7292 H 0 0 0 0 0 0 10.7159 3.0252 -1.0652 H 0 0 0 0 0 0 13.9283 1.5725 -0.2043 H 0 0 0 0 0 0 13.7578 -1.0797 0.2363 H 0 0 0 0 0 0 11.0970 -1.6390 0.4566 H 0 0 0 0 0 0 8.9917 2.8988 0.6790 H 0 0 0 0 0 0 5.0715 0.7430 1.2001 H 0 0 0 0 0 0 3.0216 0.6070 1.8505 H 0 0 0 0 0 0 0.7953 0.3064 2.5572 H 0 0 0 0 0 0 -1.4772 1.1103 3.0743 H 0 0 0 0 0 0 -2.0638 3.4722 2.7921 H 0 0 0 0 0 0 2.9803 4.1565 1.1838 H 0 0 0 0 0 0 -2.3984 5.4509 1.5709 H 0 0 0 0 0 0 -1.8974 5.7720 3.2501 H 0 0 0 0 0 0 -1.6696 6.9924 2.0038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 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 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00337066 > 34.8496 > 7.18238e-05 > 1 > ZINC00337066-232 $$$$ ZINC00337066 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 11.2029 2.4779 -1.2877 C 0 0 0 0 0 0 11.6910 1.3780 -0.4758 N 0 0 0 0 0 0 13.0037 0.9388 -0.4461 C 0 0 0 0 0 0 13.0809 -0.1156 0.4173 C 0 0 0 0 0 0 11.7765 -0.3352 0.9384 C 0 0 0 0 0 0 10.9368 0.5960 0.3917 C 0 0 0 0 0 0 9.5146 0.7854 0.5768 C 0 0 0 0 0 0 8.7957 1.9043 0.8869 C 0 0 0 0 0 0 7.4403 1.4613 0.8928 C 0 0 0 0 0 0 7.3267 0.1655 0.6011 N 0 0 0 0 0 0 8.8491 -1.1788 0.1580 H 0 0 0 0 0 0 8.6032 -0.2296 0.4073 N 0 0 0 0 0 0 6.3183 2.4137 1.1966 C 0 0 0 0 0 0 6.5118 3.6118 1.4097 O 0 0 0 0 0 0 5.1173 1.8236 1.2088 N 0 0 0 0 0 0 3.9427 2.4543 1.4538 N 0 0 0 0 0 0 2.8738 1.7406 1.4303 C 0 0 0 0 0 0 1.5219 2.2890 1.6770 C 0 0 0 0 0 0 0.4464 1.3757 1.6226 C 0 0 0 0 0 0 -0.8741 1.8036 1.8433 C 0 0 0 0 0 0 -1.1386 3.1552 2.1222 C 0 0 0 0 0 0 -0.0815 4.0953 2.1835 C 0 0 0 0 0 0 1.2464 3.6583 1.9604 C 0 0 0 0 0 0 2.2434 4.5941 2.0272 O 0 0 0 0 0 0 -0.2713 5.4360 2.4522 O 0 0 0 0 0 0 -1.5904 5.9042 2.6840 C 0 0 0 0 0 0 10.9963 3.3395 -0.6525 H 0 0 0 0 0 0 11.9471 2.7587 -2.0331 H 0 0 0 0 0 0 10.2873 2.1844 -1.8022 H 0 0 0 0 0 0 13.7672 1.4155 -1.0451 H 0 0 0 0 0 0 13.9788 -0.6705 0.6494 H 0 0 0 0 0 0 11.4828 -1.0928 1.6504 H 0 0 0 0 0 0 9.1680 2.8980 1.0873 H 0 0 0 0 0 0 5.1038 0.8309 1.0155 H 0 0 0 0 0 0 2.9469 0.6721 1.2192 H 0 0 0 0 0 0 0.6253 0.3314 1.4098 H 0 0 0 0 0 0 -1.6877 1.0939 1.7987 H 0 0 0 0 0 0 -2.1641 3.4475 2.2861 H 0 0 0 0 0 0 3.0995 4.2116 1.8700 H 0 0 0 0 0 0 -2.2281 5.7474 1.8132 H 0 0 0 0 0 0 -2.0376 5.4224 3.5544 H 0 0 0 0 0 0 -1.5601 6.9758 2.8807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 33 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 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 34 1 0 0 0 16 17 2 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 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00337066 > 34.4373 > 0.000110649 > 1 > ZINC00337066-233 $$$$ ZINC00338018 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -7.5663 -0.0016 3.4198 C 0 0 0 0 0 0 -7.6659 -0.3126 1.9090 C 0 0 0 0 0 0 -6.2646 -0.6519 1.3432 C 0 0 0 0 0 0 -5.3696 0.5703 1.1649 C 0 0 0 0 0 0 -5.8603 1.8238 1.0353 C 0 0 0 0 0 0 -7.3078 2.0869 1.0551 C 0 0 0 0 0 0 -7.7725 3.2221 0.9833 O 0 0 0 0 0 0 -8.2592 0.8892 1.1339 C 0 0 0 0 0 0 -4.0174 0.2610 1.1375 N 0 0 0 0 0 0 -3.0285 1.2065 0.8865 N 0 0 0 0 0 0 -1.8337 0.8439 0.4003 C 0 0 0 0 0 0 -1.5786 -0.3449 0.1977 O 0 0 0 0 0 0 -0.9270 1.9712 0.1475 C 0 0 0 0 0 0 0.3610 1.6580 -0.1405 C 0 0 0 0 0 0 1.4849 2.5516 -0.4730 C 0 0 0 0 0 0 1.3518 3.6655 -1.3323 C 0 0 0 0 0 0 2.4568 4.4934 -1.6105 C 0 0 0 0 0 0 3.7096 4.2145 -1.0334 C 0 0 0 0 0 0 3.8547 3.1046 -0.1805 C 0 0 0 0 0 0 2.7475 2.2788 0.0955 C 0 0 0 0 0 0 -1.4598 3.4062 0.2471 C 0 0 0 0 0 0 -2.3870 3.7917 -0.9202 C 0 0 0 0 0 0 -2.9405 5.0569 -0.6412 O 0 0 0 0 0 0 -8.5940 -1.5289 1.7304 C 0 0 0 0 0 0 -8.5408 0.2553 3.8370 H 0 0 0 0 0 0 -7.1909 -0.8602 3.9779 H 0 0 0 0 0 0 -6.8954 0.8320 3.6294 H 0 0 0 0 0 0 -6.3732 -1.1072 0.3571 H 0 0 0 0 0 0 -5.7708 -1.3978 1.9690 H 0 0 0 0 0 0 -5.2187 2.6819 0.9091 H 0 0 0 0 0 0 -9.1957 1.2130 1.5886 H 0 0 0 0 0 0 -8.4942 0.5958 0.1108 H 0 0 0 0 0 0 -3.6951 -0.7028 1.1210 H 0 0 0 0 0 0 -3.2555 2.1672 1.0982 H 0 0 0 0 0 0 0.6392 0.6119 -0.1612 H 0 0 0 0 0 0 0.4058 3.8888 -1.7981 H 0 0 0 0 0 0 2.3429 5.3419 -2.2696 H 0 0 0 0 0 0 4.5579 4.8492 -1.2460 H 0 0 0 0 0 0 4.8150 2.8862 0.2637 H 0 0 0 0 0 0 2.8713 1.4319 0.7552 H 0 0 0 0 0 0 -1.9777 3.5325 1.1988 H 0 0 0 0 0 0 -0.6365 4.1158 0.3117 H 0 0 0 0 0 0 -1.8406 3.8278 -1.8630 H 0 0 0 0 0 0 -3.2004 3.0775 -1.0523 H 0 0 0 0 0 0 -3.4682 5.3394 -1.3754 H 0 0 0 0 0 0 -8.7077 -1.7964 0.6791 H 0 0 0 0 0 0 -8.2067 -2.4065 2.2497 H 0 0 0 0 0 0 -9.5915 -1.3296 2.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 M END > ZINC00338018 > 17.0153 > 9.47561e-05 > 1 > ZINC00338018-234 $$$$ ZINC00338129 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3693 4.0330 -0.9265 C 0 0 0 0 0 0 1.1124 3.1939 -0.8240 C 0 0 0 0 0 0 -0.0621 3.5928 -1.4934 C 0 0 0 0 0 0 -1.2304 2.8121 -1.3973 C 0 0 0 0 0 0 -1.2382 1.6287 -0.6256 C 0 0 0 0 0 0 -0.0576 1.2320 0.0383 C 0 0 0 0 0 0 1.1120 2.0108 -0.0577 C 0 0 0 0 0 0 -2.4453 0.8100 -0.5013 C 0 0 0 0 0 0 -2.4237 -0.5289 -0.5658 N 0 0 0 0 0 0 -3.7325 -0.9601 -0.4004 N 0 0 0 0 0 0 -4.4657 0.1429 -0.2340 C 0 0 0 0 0 0 -3.7036 1.2459 -0.2939 N 0 0 0 0 0 0 -4.1319 2.5810 -0.1226 C 0 0 0 0 0 0 -3.7039 3.3207 1.0009 C 0 0 0 0 0 0 -4.1185 4.6566 1.1647 C 0 0 0 0 0 0 -4.9612 5.2560 0.2084 C 0 0 0 0 0 0 -5.3896 4.5200 -0.9135 C 0 0 0 0 0 0 -4.9753 3.1844 -1.0808 C 0 0 0 0 0 0 -6.2079 0.1718 0.0532 S 0 0 0 0 0 0 -6.5416 -1.6226 -0.0168 C 0 0 0 0 0 0 -8.0050 -2.0102 0.1976 C 0 0 0 0 0 0 -8.3751 -3.1608 -0.0291 O 0 0 0 0 0 0 -8.8451 -1.0649 0.6408 N 0 0 0 0 0 0 -10.1884 -1.3542 0.8751 N 0 0 0 0 0 0 2.3948 4.7722 -0.1256 H 0 0 0 0 0 0 3.2609 3.4101 -0.8481 H 0 0 0 0 0 0 2.4107 4.5584 -1.8811 H 0 0 0 0 0 0 -0.0720 4.4969 -2.0853 H 0 0 0 0 0 0 -2.1199 3.1254 -1.9234 H 0 0 0 0 0 0 -0.0510 0.3233 0.6238 H 0 0 0 0 0 0 2.0073 1.6934 0.4577 H 0 0 0 0 0 0 -3.0537 2.8691 1.7368 H 0 0 0 0 0 0 -3.7885 5.2221 2.0244 H 0 0 0 0 0 0 -5.2792 6.2813 0.3358 H 0 0 0 0 0 0 -6.0366 4.9804 -1.6464 H 0 0 0 0 0 0 -5.3073 2.6262 -1.9446 H 0 0 0 0 0 0 -6.2245 -2.0083 -0.9864 H 0 0 0 0 0 0 -5.9432 -2.1308 0.7400 H 0 0 0 0 0 0 -8.4994 -0.1297 0.8143 H 0 0 0 0 0 0 -10.7177 -1.1778 0.0231 H 0 0 0 0 0 0 -10.2579 -2.3554 1.0624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00338129 > 18.5544 > 0.000147772 > 1 > ZINC00338129-235 $$$$ ZINC00340320 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.7197 9.3648 1.3657 C 0 0 0 0 0 0 -5.3259 10.1434 0.1130 C 0 0 0 0 0 0 -3.9116 10.2583 -0.2626 C 0 0 0 0 0 0 -3.6095 10.9467 -1.3881 C 0 0 0 0 0 0 -4.6159 11.5230 -2.1670 N 0 0 0 0 0 0 -5.9296 11.4728 -1.8840 C 0 0 0 0 0 0 -6.2718 10.7340 -0.6665 C 0 0 0 0 0 0 -7.6669 10.6798 -0.3653 C 0 0 0 0 0 0 -8.7823 10.5987 -0.0588 N 0 0 0 0 0 0 -6.7313 12.0251 -2.6306 O 0 0 0 0 0 0 -2.2112 11.1723 -1.9394 C 0 0 0 0 0 0 -2.8107 9.6562 0.6037 C 0 0 0 0 0 0 -2.4204 7.9525 0.1160 S 0 0 0 0 0 0 -1.1067 7.5745 1.3265 C 0 0 0 0 0 0 -0.5057 6.1700 1.2157 C 0 0 0 0 0 0 0.4527 5.8818 1.9274 O 0 0 0 0 0 0 -1.0812 5.3431 0.3256 N 0 0 0 0 0 0 -0.7729 3.9990 -0.0200 C 0 0 0 0 0 0 0.1174 3.1755 0.7120 C 0 0 0 0 0 0 0.3572 1.8488 0.3041 C 0 0 0 0 0 0 -0.2899 1.3292 -0.8324 C 0 0 0 0 0 0 -1.1811 2.1385 -1.5609 C 0 0 0 0 0 0 -1.4220 3.4652 -1.1545 C 0 0 0 0 0 0 -5.5172 9.9570 2.2586 H 0 0 0 0 0 0 -6.7734 9.0863 1.3824 H 0 0 0 0 0 0 -5.1554 8.4345 1.4367 H 0 0 0 0 0 0 -4.3479 12.0208 -3.0022 H 0 0 0 0 0 0 -1.6951 10.2191 -2.0632 H 0 0 0 0 0 0 -2.2252 11.6682 -2.9107 H 0 0 0 0 0 0 -1.6268 11.7918 -1.2584 H 0 0 0 0 0 0 -3.1015 9.6746 1.6538 H 0 0 0 0 0 0 -1.9052 10.2597 0.5445 H 0 0 0 0 0 0 -1.5045 7.6952 2.3343 H 0 0 0 0 0 0 -0.3003 8.2996 1.2135 H 0 0 0 0 0 0 -1.8313 5.7780 -0.1931 H 0 0 0 0 0 0 0.6267 3.5329 1.5939 H 0 0 0 0 0 0 1.0393 1.2296 0.8684 H 0 0 0 0 0 0 -0.1040 0.3109 -1.1428 H 0 0 0 0 0 0 -1.6809 1.7413 -2.4324 H 0 0 0 0 0 0 -2.1099 4.0701 -1.7272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 27 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 3 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00340320 > 18.1662 > 0.000108357 > 1 > ZINC00340320-236 $$$$ ZINC00340320 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.7245 9.3637 1.3568 C 0 0 0 0 0 0 -5.2487 10.1570 0.1373 C 0 0 0 0 0 0 -3.8587 10.2993 -0.1246 C 0 0 0 0 0 0 -3.4698 11.0144 -1.2824 C 0 0 0 0 0 0 -4.3512 11.5865 -2.1193 N 0 0 0 0 0 0 -5.6656 11.4799 -1.8676 C 0 0 0 0 0 0 -6.1719 10.7757 -0.7497 C 0 0 0 0 0 0 -7.6115 10.7051 -0.5238 C 0 0 0 0 0 0 -8.7535 10.6517 -0.3485 N 0 0 0 0 0 0 -6.4922 12.0980 -2.7621 O 0 0 0 0 0 0 -2.0168 11.1951 -1.6814 C 0 0 0 0 0 0 -2.8045 9.7057 0.8057 C 0 0 0 0 0 0 -2.4428 8.0039 0.2964 S 0 0 0 0 0 0 -1.1880 7.5686 1.5472 C 0 0 0 0 0 0 -0.6189 6.1523 1.4288 C 0 0 0 0 0 0 0.2352 5.7940 2.2349 O 0 0 0 0 0 0 -1.1011 5.3951 0.4280 N 0 0 0 0 0 0 -0.7883 4.0626 0.0433 C 0 0 0 0 0 0 0.0035 3.1775 0.8158 C 0 0 0 0 0 0 0.2554 1.8682 0.3616 C 0 0 0 0 0 0 -0.2811 1.4274 -0.8625 C 0 0 0 0 0 0 -1.0737 2.2983 -1.6326 C 0 0 0 0 0 0 -1.3267 3.6077 -1.1800 C 0 0 0 0 0 0 -5.7103 9.9957 2.2449 H 0 0 0 0 0 0 -6.7321 8.9651 1.2436 H 0 0 0 0 0 0 -5.0906 8.4974 1.5411 H 0 0 0 0 0 0 -7.4090 11.9917 -2.5665 H 0 0 0 0 0 0 -1.4977 10.2370 -1.6935 H 0 0 0 0 0 0 -1.9343 11.6263 -2.6800 H 0 0 0 0 0 0 -1.5108 11.8648 -0.9868 H 0 0 0 0 0 0 -3.1411 9.7238 1.8422 H 0 0 0 0 0 0 -1.8879 10.2949 0.7876 H 0 0 0 0 0 0 -1.6223 7.6793 2.5410 H 0 0 0 0 0 0 -0.3596 8.2744 1.4807 H 0 0 0 0 0 0 -1.7763 5.8786 -0.1480 H 0 0 0 0 0 0 0.4270 3.4732 1.7633 H 0 0 0 0 0 0 0.8618 1.2016 0.9574 H 0 0 0 0 0 0 -0.0859 0.4224 -1.2084 H 0 0 0 0 0 0 -1.4882 1.9620 -2.5719 H 0 0 0 0 0 0 -1.9376 4.2607 -1.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 12 1 0 0 0 3 4 2 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 3 0 0 0 10 27 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00340320 > -19.6499 > 0.000162794 > 1 > ZINC00340320-237 $$$$ ZINC00344276 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.6401 2.9977 -9.0599 C 0 0 0 0 0 0 -4.7453 1.9714 -8.6569 O 0 0 0 0 0 0 -4.6044 1.7243 -7.3091 C 0 0 0 0 0 0 -3.7129 0.6981 -6.9391 C 0 0 0 0 0 0 -3.5035 0.3757 -5.5850 C 0 0 0 0 0 0 -4.1882 1.0828 -4.5754 C 0 0 0 0 0 0 -5.0837 2.1114 -4.9352 C 0 0 0 0 0 0 -5.2913 2.4314 -6.2910 C 0 0 0 0 0 0 -3.9567 0.7428 -3.1117 C 0 0 0 0 0 0 -2.8504 1.5662 -2.5013 C 0 0 0 0 0 0 -1.4353 1.0682 -2.5414 C 0 0 0 0 0 0 -1.1620 -0.0179 -3.0608 O 0 0 0 0 0 0 -0.4892 1.8643 -1.9808 N 0 0 0 0 0 0 -0.7839 3.1314 -1.4383 C 0 0 0 0 0 0 0.1941 3.8709 -0.9984 N 0 0 0 0 0 0 -0.0970 5.1248 -0.4508 C 0 0 0 0 0 0 0.9578 5.9256 0.0318 C 0 0 0 0 0 0 0.6908 7.1906 0.5903 C 0 0 0 0 0 0 -0.6335 7.6628 0.6699 C 0 0 0 0 0 0 -1.6923 6.8679 0.1898 C 0 0 0 0 0 0 -1.4249 5.5998 -0.3700 C 0 0 0 0 0 0 -2.5273 4.7274 -0.8941 C 0 0 0 0 0 0 -3.7021 5.1049 -0.8434 O 0 0 0 0 0 0 -2.1476 3.5345 -1.4141 N 0 0 0 0 0 0 -3.1270 2.7091 -1.9565 N 0 0 0 0 0 0 0.8351 1.3971 -1.9597 N 0 0 0 0 0 0 -6.6616 2.7832 -8.7428 H 0 0 0 0 0 0 -5.3353 3.9689 -8.6678 H 0 0 0 0 0 0 -5.6409 3.0673 -10.1476 H 0 0 0 0 0 0 -3.1829 0.1531 -7.7067 H 0 0 0 0 0 0 -2.8092 -0.4127 -5.3273 H 0 0 0 0 0 0 -5.6142 2.6655 -4.1734 H 0 0 0 0 0 0 -5.9833 3.2260 -6.5239 H 0 0 0 0 0 0 -3.7435 -0.3224 -3.0107 H 0 0 0 0 0 0 -4.8849 0.9079 -2.5635 H 0 0 0 0 0 0 1.9772 5.5709 -0.0238 H 0 0 0 0 0 0 1.5042 7.7987 0.9585 H 0 0 0 0 0 0 -0.8375 8.6336 1.0987 H 0 0 0 0 0 0 -2.7089 7.2311 0.2508 H 0 0 0 0 0 0 0.9541 0.7373 -2.7280 H 0 0 0 0 0 0 1.4647 2.1892 -2.0823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 25 2 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 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00344276 > 43.1796 > 0.000207356 > 1 > ZINC00344276-238 $$$$ ZINC00350899 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.1194 0.9412 -0.2003 C 0 0 0 0 0 0 6.9437 2.4502 -0.2470 C 0 0 0 0 0 0 8.0811 3.2696 -0.3925 C 0 0 0 0 0 0 7.9624 4.6710 -0.4276 C 0 0 0 0 0 0 6.6879 5.2786 -0.3213 C 0 0 0 0 0 0 5.5517 4.4527 -0.1824 C 0 0 0 0 0 0 5.6656 3.0457 -0.1369 C 0 0 0 0 0 0 4.5748 2.2625 -0.0183 N 0 0 0 0 0 0 3.3719 2.3940 0.6662 C 0 0 0 0 0 0 2.9767 3.4054 1.3751 N 0 0 0 0 0 0 1.4621 3.1444 2.0340 S 0 0 0 0 0 0 1.5432 3.0047 3.4955 O 0 0 0 0 0 0 0.4650 4.0330 1.4186 O 0 0 0 0 0 0 1.2752 1.5453 1.3397 C 0 0 0 0 0 0 2.4124 1.2587 0.6021 C 0 0 0 0 0 0 2.5205 0.0254 -0.0743 C 0 0 0 0 0 0 1.4482 -0.8931 0.0288 C 0 0 0 0 0 0 0.2943 -0.5813 0.7912 C 0 0 0 0 0 0 0.1947 0.6584 1.4627 C 0 0 0 0 0 0 6.5012 6.7959 -0.3505 C 0 0 0 0 0 0 5.6682 7.2370 -1.5644 C 0 0 0 0 0 0 5.8967 7.3128 0.9648 C 0 0 0 0 0 0 9.1025 5.4065 -0.5656 O 0 0 0 0 0 0 6.6681 0.4748 -1.0760 H 0 0 0 0 0 0 8.1751 0.6679 -0.1839 H 0 0 0 0 0 0 6.6598 0.5292 0.6989 H 0 0 0 0 0 0 9.0633 2.8273 -0.4740 H 0 0 0 0 0 0 4.5774 4.9129 -0.1080 H 0 0 0 0 0 0 4.7740 1.3555 -0.4035 H 0 0 0 0 0 0 3.3916 -0.2222 -0.6615 H 0 0 0 0 0 0 1.5072 -1.8448 -0.4810 H 0 0 0 0 0 0 -0.5158 -1.2940 0.8587 H 0 0 0 0 0 0 -0.6710 0.9285 2.0499 H 0 0 0 0 0 0 7.4732 7.2749 -0.4523 H 0 0 0 0 0 0 4.6562 6.8326 -1.5303 H 0 0 0 0 0 0 5.5851 8.3231 -1.6108 H 0 0 0 0 0 0 6.1271 6.9021 -2.4952 H 0 0 0 0 0 0 4.8979 6.9111 1.1393 H 0 0 0 0 0 0 6.5169 7.0312 1.8166 H 0 0 0 0 0 0 5.8163 8.4001 0.9619 H 0 0 0 0 0 0 8.9489 6.3368 -0.5381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 20 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 15 1 0 0 0 9 10 2 0 0 0 10 11 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 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 1 0 0 0 20 22 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00350899 > 13.5489 > 7.06265e-05 > 1 > ZINC00350899-239 $$$$ ZINC00352127 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.9762 0.2647 0.6412 C 0 0 0 0 0 0 -1.0503 1.3553 1.7151 C 0 0 0 0 0 0 0.0738 1.2842 2.6927 C 0 0 0 0 0 0 1.1433 2.0913 2.9616 C 0 0 0 0 0 0 1.8624 1.4631 4.0157 C 0 0 0 0 0 0 1.1813 0.3168 4.3139 C 0 0 0 0 0 0 0.0859 0.1978 3.5136 O 0 0 0 0 0 0 1.3908 -0.7788 5.3031 C 0 0 0 0 0 0 0.2824 -0.8326 6.3678 C 0 0 0 0 0 0 0.4674 -1.9806 7.3607 C 0 0 0 0 0 0 1.5986 -2.3719 7.6395 O 0 0 0 0 0 0 -0.6608 -2.4809 7.8943 N 0 0 0 0 0 0 -0.8128 -3.5422 8.8272 C 0 0 0 0 0 0 -2.0068 -3.5765 9.5819 C 0 0 0 0 0 0 -2.2328 -4.6100 10.5129 C 0 0 0 0 0 0 -1.2690 -5.6204 10.6816 C 0 0 0 0 0 0 -0.0809 -5.6082 9.9277 C 0 0 0 0 0 0 0.1454 -4.5731 8.9984 C 0 0 0 0 0 0 -1.5697 -6.9186 11.8774 S 0 0 0 0 0 0 -2.9560 -7.3864 11.7539 O 0 0 0 0 0 0 -0.4394 -7.8558 11.8576 O 0 0 0 0 0 0 -1.4660 -6.0891 13.3557 N 0 0 0 0 0 0 -1.0107 -0.7288 1.0895 H 0 0 0 0 0 0 -0.0505 0.3403 0.0701 H 0 0 0 0 0 0 -1.8090 0.3456 -0.0573 H 0 0 0 0 0 0 -1.0540 2.3354 1.2376 H 0 0 0 0 0 0 -1.9965 1.2745 2.2509 H 0 0 0 0 0 0 1.3806 3.0179 2.4597 H 0 0 0 0 0 0 2.7677 1.8057 4.4956 H 0 0 0 0 0 0 1.4436 -1.7320 4.7755 H 0 0 0 0 0 0 2.3612 -0.6466 5.7839 H 0 0 0 0 0 0 0.2599 0.1049 6.9238 H 0 0 0 0 0 0 -0.6847 -0.9331 5.8738 H 0 0 0 0 0 0 -1.5082 -2.0037 7.6316 H 0 0 0 0 0 0 -2.7567 -2.8082 9.4619 H 0 0 0 0 0 0 -3.1393 -4.6413 11.1003 H 0 0 0 0 0 0 0.6498 -6.3930 10.0598 H 0 0 0 0 0 0 1.0584 -4.5946 8.4214 H 0 0 0 0 0 0 -0.4868 -5.8884 13.5456 H 0 0 0 0 0 0 -1.8535 -6.6892 14.0802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 2 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 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00352127 > -33.9966 > 7.6456e-05 > 1 > ZINC00352127-240 $$$$ ZINC00357252 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.3535 -1.4920 -1.7380 C 0 0 0 0 0 0 0.2334 -0.5210 -1.3905 C 0 0 0 0 0 0 -0.5250 -0.1385 -2.2769 O 0 0 0 0 0 0 0.1719 -0.1345 -0.1045 N 0 0 0 0 0 0 -0.7492 0.7475 0.5240 C 0 0 0 0 0 0 -0.3675 1.3090 1.7616 C 0 0 0 0 0 0 -1.2344 2.1795 2.4501 C 0 0 0 0 0 0 -2.4954 2.4960 1.9113 C 0 0 0 0 0 0 -2.8934 1.9212 0.6873 C 0 0 0 0 0 0 -2.0279 1.0514 -0.0033 C 0 0 0 0 0 0 -3.3258 3.3468 2.5925 O 0 0 0 0 0 0 -3.6574 4.5221 1.9709 C 0 0 0 0 0 0 -4.9968 4.7617 1.6096 C 0 0 0 0 0 0 -5.3619 5.9691 0.9668 C 0 0 0 0 0 0 -4.3609 6.9223 0.6840 C 0 0 0 0 0 0 -3.0133 6.6984 1.0508 C 0 0 0 0 0 0 -2.6724 5.4917 1.7000 C 0 0 0 0 0 0 -1.9791 7.7091 0.7585 N 0 3 0 0 0 0 -0.8274 7.4807 1.1136 O 0 0 0 0 0 0 -2.3210 8.7324 0.1739 O 0 5 0 0 0 0 -6.6888 6.2719 0.5476 N 0 0 0 0 0 0 -7.8512 5.7351 0.9572 C 0 0 0 0 0 0 -7.9578 4.8684 1.8194 O 0 0 0 0 0 0 -9.1067 6.2842 0.2940 C 0 0 0 0 0 0 1.2711 -2.4023 -1.1444 H 0 0 0 0 0 0 1.3009 -1.7688 -2.7915 H 0 0 0 0 0 0 2.3265 -1.0360 -1.5559 H 0 0 0 0 0 0 0.9105 -0.4829 0.4843 H 0 0 0 0 0 0 0.5967 1.0845 2.1933 H 0 0 0 0 0 0 -0.9326 2.6091 3.3939 H 0 0 0 0 0 0 -3.8664 2.1457 0.2757 H 0 0 0 0 0 0 -2.3712 0.6228 -0.9329 H 0 0 0 0 0 0 -5.7243 3.9939 1.8277 H 0 0 0 0 0 0 -4.6227 7.8452 0.1867 H 0 0 0 0 0 0 -1.6482 5.3006 1.9865 H 0 0 0 0 0 0 -6.7786 7.0231 -0.1177 H 0 0 0 0 0 0 -9.0654 6.1418 -0.7858 H 0 0 0 0 0 0 -9.9902 5.7668 0.6697 H 0 0 0 0 0 0 -9.2205 7.3468 0.5079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 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 21 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00357252 > -7.26089 > 9.69812e-05 > 1 > ZINC00357252-241 $$$$ ZINC00359140 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.2202 5.3241 7.3722 C 0 0 0 0 0 0 -5.2519 6.1750 8.1719 C 0 0 0 0 0 0 -5.7506 7.0848 9.1267 C 0 0 0 0 0 0 -4.8655 7.8900 9.8673 C 0 0 0 0 0 0 -3.4782 7.7941 9.6520 C 0 0 0 0 0 0 -2.9694 6.8875 8.6996 C 0 0 0 0 0 0 -3.8571 6.0650 7.9687 C 0 0 0 0 0 0 -3.3657 5.1787 7.0481 O 0 0 0 0 0 0 -3.0993 3.8883 7.5951 C 0 0 0 0 0 0 -2.4938 2.9897 6.5152 C 0 0 0 0 0 0 -2.2677 1.8080 6.7663 O 0 0 0 0 0 0 -2.2595 3.5806 5.3310 N 0 0 0 0 0 0 -1.7163 3.0462 4.1326 C 0 0 0 0 0 0 -0.9756 1.8386 4.0777 C 0 0 0 0 0 0 -0.4541 1.3805 2.8512 C 0 0 0 0 0 0 -0.6622 2.1305 1.6794 C 0 0 0 0 0 0 -1.3918 3.3329 1.7211 C 0 0 0 0 0 0 -1.9115 3.7913 2.9482 C 0 0 0 0 0 0 -0.0179 1.5292 0.1202 S 0 0 0 0 0 0 1.4493 1.5243 0.1660 O 0 0 0 0 0 0 -0.7467 2.1880 -0.9714 O 0 0 0 0 0 0 -0.5130 -0.0965 0.1014 N 0 0 0 0 0 0 -1.4723 6.8042 8.4692 C 0 0 0 0 0 0 -6.3239 4.3400 7.8288 H 0 0 0 0 0 0 -7.2063 5.7871 7.3300 H 0 0 0 0 0 0 -5.8699 5.1948 6.3479 H 0 0 0 0 0 0 -6.8144 7.1713 9.2941 H 0 0 0 0 0 0 -5.2517 8.5866 10.5975 H 0 0 0 0 0 0 -2.8075 8.4220 10.2204 H 0 0 0 0 0 0 -4.0164 3.4296 7.9664 H 0 0 0 0 0 0 -2.4012 3.9556 8.4304 H 0 0 0 0 0 0 -2.5705 4.5423 5.3090 H 0 0 0 0 0 0 -0.7869 1.2494 4.9628 H 0 0 0 0 0 0 0.1102 0.4605 2.8014 H 0 0 0 0 0 0 -1.5456 3.8969 0.8123 H 0 0 0 0 0 0 -2.4670 4.7180 2.9679 H 0 0 0 0 0 0 0.0206 -0.5801 -0.6175 H 0 0 0 0 0 0 -1.5083 -0.1306 -0.1063 H 0 0 0 0 0 0 -1.2499 6.6669 7.4108 H 0 0 0 0 0 0 -0.9727 7.7155 8.7983 H 0 0 0 0 0 0 -1.0511 5.9649 9.0224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00359140 > -18.2521 > 8.99036e-05 > 1 > ZINC00359140-242 $$$$ ZINC00359424 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.5764 -2.7842 2.7295 C 0 0 0 0 0 0 -0.1163 -1.4228 2.3073 C 0 0 0 0 0 0 -0.8171 -0.4569 1.5262 C 0 0 0 0 0 0 0.0675 0.5787 1.4517 C 0 0 0 0 0 0 1.1957 0.2350 2.1601 N 0 0 0 0 0 0 1.9963 0.8237 2.3420 H 0 0 0 0 0 0 1.0884 -1.0035 2.6826 N 0 0 0 0 0 0 -0.1653 1.8492 0.7286 C 0 0 0 0 0 0 -1.3048 2.2157 0.4432 O 0 0 0 0 0 0 0.9402 2.5120 0.3564 N 0 0 0 0 0 0 0.9460 3.7073 -0.2904 N 0 0 0 0 0 0 2.0629 4.2065 -0.6976 C 0 0 0 0 0 0 3.3732 3.5336 -0.6429 C 0 0 0 0 0 0 3.5556 2.2348 -1.1706 C 0 0 0 0 0 0 4.8172 1.6129 -1.1066 C 0 0 0 0 0 0 5.9034 2.2842 -0.5136 C 0 0 0 0 0 0 5.7327 3.5774 0.0209 C 0 0 0 0 0 0 4.4706 4.2071 -0.0681 C 0 0 0 0 0 0 6.8101 4.2191 0.5786 O 0 0 0 0 0 0 6.8293 4.4840 1.9066 C 0 0 0 0 0 0 5.9337 4.1872 2.7012 O 0 0 0 0 0 0 8.0477 5.1764 2.3214 C 0 0 0 0 0 0 8.4414 5.6101 3.5589 C 0 0 0 0 0 0 9.7161 6.2210 3.3932 C 0 0 0 0 0 0 10.0117 6.1173 2.0640 C 0 0 0 0 0 0 9.0072 5.4844 1.3974 O 0 0 0 0 0 0 0.0952 -3.5564 2.3546 H 0 0 0 0 0 0 -0.6056 -2.8656 3.8160 H 0 0 0 0 0 0 -1.5759 -2.9982 2.3518 H 0 0 0 0 0 0 -1.8032 -0.5065 1.0874 H 0 0 0 0 0 0 1.8448 2.1083 0.5358 H 0 0 0 0 0 0 2.0444 5.2159 -1.1106 H 0 0 0 0 0 0 2.7307 1.7168 -1.6417 H 0 0 0 0 0 0 4.9545 0.6226 -1.5174 H 0 0 0 0 0 0 6.8714 1.8055 -0.4676 H 0 0 0 0 0 0 4.3433 5.2044 0.3296 H 0 0 0 0 0 0 7.8721 5.4962 4.4705 H 0 0 0 0 0 0 10.3377 6.6779 4.1500 H 0 0 0 0 0 0 10.8501 6.4239 1.4544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 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 31 1 0 0 0 11 12 2 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 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 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 M END > ZINC00359424 > 37.3448 > 7.74901e-05 > 1 > ZINC00359424-243 $$$$ ZINC00360394 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.8043 5.6331 2.2243 C 0 0 0 0 0 0 -5.4496 5.2448 2.3976 O 0 0 0 0 0 0 -4.7654 4.7153 1.3217 C 0 0 0 0 0 0 -5.3451 4.5868 0.0339 C 0 0 0 0 0 0 -4.6224 4.0140 -1.0268 C 0 0 0 0 0 0 -3.3156 3.5465 -0.8139 C 0 0 0 0 0 0 -2.7214 3.6536 0.4608 C 0 0 0 0 0 0 -3.4306 4.2652 1.5234 C 0 0 0 0 0 0 -2.7911 4.3669 2.7397 O 0 0 0 0 0 0 -2.8445 5.6308 3.3874 C 0 0 0 0 0 0 -1.3023 3.1471 0.6738 C 0 0 0 0 0 0 -1.0058 1.9137 -0.0430 N 0 0 0 0 0 0 0.1752 1.2761 -0.1156 C 0 0 0 0 0 0 1.3505 1.8214 0.4517 C 0 0 0 0 0 0 2.5729 1.1266 0.3563 C 0 0 0 0 0 0 2.6180 -0.1154 -0.3045 C 0 0 0 0 0 0 1.4554 -0.6648 -0.8753 C 0 0 0 0 0 0 0.2340 0.0314 -0.7782 C 0 0 0 0 0 0 4.1678 -1.0000 -0.4551 S 0 0 0 0 0 0 5.2627 -0.1054 -0.0584 O 0 0 0 0 0 0 4.0254 -2.3409 0.1249 O 0 0 0 0 0 0 4.3188 -1.2094 -2.1345 N 0 0 0 0 0 0 -6.8979 6.4404 1.4968 H 0 0 0 0 0 0 -7.4253 4.7909 1.9160 H 0 0 0 0 0 0 -7.1958 5.9994 3.1732 H 0 0 0 0 0 0 -6.3501 4.9203 -0.1705 H 0 0 0 0 0 0 -5.0738 3.9287 -2.0046 H 0 0 0 0 0 0 -2.7650 3.1124 -1.6360 H 0 0 0 0 0 0 -2.9358 6.4585 2.6819 H 0 0 0 0 0 0 -3.6739 5.6722 4.0936 H 0 0 0 0 0 0 -1.9266 5.7812 3.9552 H 0 0 0 0 0 0 -1.1212 2.9760 1.7358 H 0 0 0 0 0 0 -0.6150 3.9319 0.3557 H 0 0 0 0 0 0 -1.8252 1.4128 -0.3553 H 0 0 0 0 0 0 1.3325 2.7710 0.9652 H 0 0 0 0 0 0 3.4731 1.5389 0.7880 H 0 0 0 0 0 0 1.5120 -1.6179 -1.3805 H 0 0 0 0 0 0 -0.6531 -0.4005 -1.2179 H 0 0 0 0 0 0 4.5918 -0.3206 -2.5474 H 0 0 0 0 0 0 5.0338 -1.9144 -2.2992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00360394 > -13.0706 > 9.55513e-05 > 1 > ZINC00360394-244 $$$$ ZINC00366897 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.4251 -0.5525 0.1454 C 0 0 0 0 0 0 -0.1383 0.1186 0.0462 N 0 0 0 0 0 0 0.1381 1.4126 -0.2349 C 0 0 0 0 0 0 1.4492 1.6778 -0.2028 N 0 0 0 0 0 0 2.0730 0.4890 0.0912 N 0 0 0 0 0 0 1.0906 -0.4022 0.2253 C 0 0 0 0 0 0 1.3424 -2.1039 0.6008 S 0 0 0 0 0 0 3.1633 -2.0901 0.6982 C 0 0 0 0 0 0 3.7716 -3.4587 1.0217 C 0 0 0 0 0 0 3.0449 -4.4398 1.1881 O 0 0 0 0 0 0 5.2581 -3.5389 1.1224 C 0 0 0 0 0 0 6.0912 -2.4069 0.9284 C 0 0 0 0 0 0 7.4920 -2.5243 1.0322 C 0 0 0 0 0 0 8.0642 -3.7722 1.3300 C 0 0 0 0 0 0 7.2537 -4.9002 1.5244 C 0 0 0 0 0 0 5.8545 -4.7875 1.4216 C 0 0 0 0 0 0 7.8573 -6.0916 1.8119 O 0 0 0 0 0 0 9.4072 -3.9367 1.4406 O 0 0 0 0 0 0 -0.8518 2.4447 -0.5355 C 0 0 0 0 0 0 -1.8710 2.2163 -1.4866 C 0 0 0 0 0 0 -2.8226 3.2180 -1.7632 C 0 0 0 0 0 0 -2.7578 4.4551 -1.0933 C 0 0 0 0 0 0 -1.7393 4.6921 -0.1502 C 0 0 0 0 0 0 -0.7882 3.6900 0.1260 C 0 0 0 0 0 0 -1.6674 -1.0226 -0.8076 H 0 0 0 0 0 0 -1.3927 -1.3177 0.9213 H 0 0 0 0 0 0 -2.2072 0.1599 0.4081 H 0 0 0 0 0 0 3.5635 -1.7437 -0.2547 H 0 0 0 0 0 0 3.4687 -1.3791 1.4658 H 0 0 0 0 0 0 5.6821 -1.4339 0.6982 H 0 0 0 0 0 0 8.1269 -1.6627 0.8845 H 0 0 0 0 0 0 5.2303 -5.6573 1.5716 H 0 0 0 0 0 0 7.2401 -6.7985 1.9275 H 0 0 0 0 0 0 9.5309 -4.8572 1.6434 H 0 0 0 0 0 0 -1.9198 1.2744 -2.0130 H 0 0 0 0 0 0 -3.5994 3.0398 -2.4929 H 0 0 0 0 0 0 -3.4857 5.2249 -1.3071 H 0 0 0 0 0 0 -1.6843 5.6434 0.3594 H 0 0 0 0 0 0 -0.0035 3.8754 0.8462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 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 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 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 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 39 1 0 0 0 M END > ZINC00366897 > -5.36779 > 4.80584e-05 > 1 > ZINC00366897-245 $$$$ ZINC00367746 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.2725 2.9905 3.9232 C 0 0 0 0 0 0 -10.7913 1.9356 2.9279 C 0 0 0 0 0 0 -12.1969 1.4632 3.3333 C 0 0 0 0 0 0 -10.7797 2.4367 1.4646 C 0 0 0 0 0 0 -9.3743 2.6849 0.9049 C 0 0 0 0 0 0 -8.5415 1.7818 0.9433 O 0 0 0 0 0 0 -9.1421 3.9128 0.4093 N 0 0 0 0 0 0 -7.9475 4.4261 -0.1652 C 0 0 0 0 0 0 -7.7571 5.8246 -0.1386 C 0 0 0 0 0 0 -6.6003 6.3984 -0.7013 C 0 0 0 0 0 0 -5.6265 5.5783 -1.3015 C 0 0 0 0 0 0 -5.8112 4.1824 -1.3445 C 0 0 0 0 0 0 -6.9736 3.6106 -0.7906 C 0 0 0 0 0 0 -4.8727 3.3792 -1.9351 O 0 0 0 0 0 0 -3.7574 3.0942 -1.1935 C 0 0 0 0 0 0 -3.8530 2.2734 -0.0338 C 0 0 0 0 0 0 -2.7074 1.9656 0.7399 C 0 0 0 0 0 0 -1.4860 2.5036 0.3044 C 0 0 0 0 0 0 -1.3909 3.2911 -0.8177 C 0 0 0 0 0 0 -2.5064 3.6136 -1.6061 C 0 0 0 0 0 0 0.0337 3.6717 -0.9695 C 0 0 0 0 0 0 0.5106 4.3758 -1.8547 O 0 0 0 0 0 0 0.6780 3.0910 0.0580 N 0 0 0 0 0 0 -0.1204 2.3784 0.8720 C 0 0 0 0 0 0 0.1989 1.7518 1.8779 O 0 0 0 0 0 0 -9.2415 3.2739 3.7076 H 0 0 0 0 0 0 -10.8803 3.8954 3.9013 H 0 0 0 0 0 0 -10.2888 2.6062 4.9437 H 0 0 0 0 0 0 -10.1298 1.0691 2.9930 H 0 0 0 0 0 0 -12.5529 0.6716 2.6728 H 0 0 0 0 0 0 -12.2005 1.0632 4.3479 H 0 0 0 0 0 0 -12.9199 2.2786 3.2955 H 0 0 0 0 0 0 -11.3923 3.3340 1.3716 H 0 0 0 0 0 0 -11.2411 1.6867 0.8211 H 0 0 0 0 0 0 -9.8926 4.5737 0.5250 H 0 0 0 0 0 0 -8.4905 6.4702 0.3222 H 0 0 0 0 0 0 -6.4576 7.4687 -0.6711 H 0 0 0 0 0 0 -4.7374 6.0162 -1.7314 H 0 0 0 0 0 0 -7.0968 2.5400 -0.8563 H 0 0 0 0 0 0 -4.8151 1.8797 0.2629 H 0 0 0 0 0 0 -2.7655 1.3457 1.6235 H 0 0 0 0 0 0 -2.4110 4.2318 -2.4871 H 0 0 0 0 0 0 1.6661 3.1814 0.2048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC00367746 > 7.09665 > 9.19844e-05 > 1 > ZINC00367746-246 $$$$ ZINC00368634 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2036 6.0745 2.8938 C 0 0 0 0 0 0 0.8453 5.3441 2.8022 C 0 0 1 0 0 0 1.0187 4.3115 3.1054 H 0 0 0 0 0 0 -0.1955 5.9055 3.7924 C 0 0 0 0 0 0 0.1767 6.5128 4.7961 O 0 0 0 0 0 0 -1.4917 5.6732 3.5245 N 0 0 0 0 0 0 -2.5192 5.9800 4.3570 N 0 0 0 0 0 0 -3.7278 5.7227 3.9909 C 0 0 0 0 0 0 -4.1263 5.2320 2.6610 C 0 0 0 0 0 0 -4.8291 4.0147 2.5508 C 0 0 0 0 0 0 -5.2132 3.5343 1.2850 C 0 0 0 0 0 0 -4.9105 4.2814 0.1331 C 0 0 0 0 0 0 -4.2290 5.5101 0.2224 C 0 0 0 0 0 0 -3.8294 5.9786 1.4978 C 0 0 0 0 0 0 -3.9949 6.1726 -0.9646 O 0 0 0 0 0 0 -3.4635 7.4889 -0.8981 C 0 0 0 0 0 0 -5.2773 3.8309 -1.0962 O 0 0 0 0 0 0 0.3253 5.2993 1.4367 N 0 0 0 0 0 0 -0.3977 4.2868 0.8307 C 0 0 0 0 0 0 -0.8512 3.0072 1.1999 C 0 0 0 0 0 0 -1.5979 2.2602 0.2679 C 0 0 0 0 0 0 -1.8723 2.7951 -1.0092 C 0 0 0 0 0 0 -1.4072 4.0800 -1.3633 C 0 0 0 0 0 0 -0.6657 4.8462 -0.4382 C 0 0 0 0 0 0 -0.1297 6.1187 -0.5155 N 0 0 0 0 0 0 0.4454 6.3848 0.6177 N 0 0 0 0 0 0 2.9193 5.6686 2.1788 H 0 0 0 0 0 0 2.1004 7.1428 2.6993 H 0 0 0 0 0 0 2.6382 5.9676 3.8885 H 0 0 0 0 0 0 -1.7456 5.1924 2.6723 H 0 0 0 0 0 0 -4.5236 5.8737 4.7212 H 0 0 0 0 0 0 -5.0673 3.4382 3.4335 H 0 0 0 0 0 0 -5.7428 2.5970 1.1951 H 0 0 0 0 0 0 -3.3006 6.9138 1.6077 H 0 0 0 0 0 0 -4.1208 8.1539 -0.3362 H 0 0 0 0 0 0 -2.4717 7.5043 -0.4472 H 0 0 0 0 0 0 -3.3696 7.8913 -1.9066 H 0 0 0 0 0 0 -5.0052 4.4716 -1.7402 H 0 0 0 0 0 0 -0.6347 2.6009 2.1772 H 0 0 0 0 0 0 -1.9631 1.2768 0.5287 H 0 0 0 0 0 0 -2.4529 2.2222 -1.7180 H 0 0 0 0 0 0 -1.6307 4.4898 -2.3369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00368634 > 2_S_18_4_1_3 > 9.67472 > 0.000146718 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC00368634-247 $$$$ ZINC00368635 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.3307 0.4407 -1.1200 C 0 0 0 0 0 0 -2.8763 1.8635 -0.7337 C 0 0 1 0 0 0 -2.5945 2.3712 -1.6563 H 0 0 0 0 0 0 -4.0365 2.6886 -0.1391 C 0 0 0 0 0 0 -5.1016 2.7468 -0.7526 O 0 0 0 0 0 0 -3.8369 3.3252 1.0289 N 0 0 0 0 0 0 -4.7650 4.0886 1.6515 N 0 0 0 0 0 0 -4.4383 4.5995 2.7845 C 0 0 0 0 0 0 -5.3591 5.4492 3.5566 C 0 0 0 0 0 0 -6.6551 5.7568 3.0817 C 0 0 0 0 0 0 -7.5139 6.5731 3.8407 C 0 0 0 0 0 0 -7.0806 7.0837 5.0762 C 0 0 0 0 0 0 -5.7956 6.7911 5.5714 C 0 0 0 0 0 0 -4.9362 5.9689 4.8008 C 0 0 0 0 0 0 -5.4675 7.3406 6.7943 O 0 0 0 0 0 0 -4.1840 7.0569 7.3319 C 0 0 0 0 0 0 -7.9002 7.8741 5.8203 O 0 0 0 0 0 0 -1.6921 1.8582 0.1228 N 0 0 0 0 0 0 -0.5977 2.7030 0.0757 C 0 0 0 0 0 0 -0.1675 3.7570 -0.7507 C 0 0 0 0 0 0 1.0545 4.3929 -0.4550 C 0 0 0 0 0 0 1.8205 3.9716 0.6536 C 0 0 0 0 0 0 1.3700 2.9162 1.4761 C 0 0 0 0 0 0 0.1472 2.2689 1.1946 C 0 0 0 0 0 0 -0.5227 1.2446 1.8391 N 0 0 0 0 0 0 -1.6185 1.0044 1.1863 N 0 0 0 0 0 0 -3.7073 -0.1111 -0.2579 H 0 0 0 0 0 0 -4.1324 0.4739 -1.8591 H 0 0 0 0 0 0 -2.5096 -0.1304 -1.5535 H 0 0 0 0 0 0 -2.9483 3.2314 1.4997 H 0 0 0 0 0 0 -3.4500 4.4083 3.2065 H 0 0 0 0 0 0 -7.0000 5.3693 2.1328 H 0 0 0 0 0 0 -8.5035 6.8069 3.4760 H 0 0 0 0 0 0 -3.9453 5.7258 5.1515 H 0 0 0 0 0 0 -4.0480 5.9871 7.4966 H 0 0 0 0 0 0 -3.3891 7.4275 6.6833 H 0 0 0 0 0 0 -4.0798 7.5538 8.2964 H 0 0 0 0 0 0 -7.4448 8.1198 6.6142 H 0 0 0 0 0 0 -0.7577 4.0733 -1.5986 H 0 0 0 0 0 0 1.4069 5.2026 -1.0786 H 0 0 0 0 0 0 2.7580 4.4604 0.8759 H 0 0 0 0 0 0 1.9570 2.6002 2.3258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00368635 > 2_S_18_4_1_3 > 9.84466 > 0.000135053 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC00368635-248 $$$$ ZINC00368637 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.6464 5.4845 -0.4285 C 0 0 0 0 0 0 3.2815 6.2018 -0.5116 C 0 0 2 0 0 0 3.2607 6.7426 -1.4578 H 0 0 0 0 0 0 3.1187 7.2704 0.5902 C 0 0 0 0 0 0 4.0963 7.9230 0.9545 O 0 0 0 0 0 0 1.8884 7.4627 1.0954 N 0 0 0 0 0 0 1.5641 8.3916 2.0299 N 0 0 0 0 0 0 0.3474 8.4620 2.4506 C 0 0 0 0 0 0 -0.7403 7.5383 2.0793 C 0 0 0 0 0 0 -0.6052 6.1435 2.2583 C 0 0 0 0 0 0 -1.6524 5.2791 1.8918 C 0 0 0 0 0 0 -2.8334 5.8069 1.3422 C 0 0 0 0 0 0 -2.9943 7.1945 1.1650 C 0 0 0 0 0 0 -1.9390 8.0601 1.5468 C 0 0 0 0 0 0 -4.1912 7.6105 0.6189 O 0 0 0 0 0 0 -4.3833 9.0028 0.4144 C 0 0 0 0 0 0 -3.8472 4.9814 0.9672 O 0 0 0 0 0 0 2.1585 5.2653 -0.5366 N 0 0 0 0 0 0 0.9657 5.3809 -1.2288 C 0 0 0 0 0 0 0.4108 6.2963 -2.1415 C 0 0 0 0 0 0 -0.8925 6.0646 -2.6238 C 0 0 0 0 0 0 -1.6142 4.9308 -2.1923 C 0 0 0 0 0 0 -1.0409 4.0219 -1.2771 C 0 0 0 0 0 0 0.2617 4.2418 -0.7792 C 0 0 0 0 0 0 1.0290 3.5445 0.1366 N 0 0 0 0 0 0 2.1569 4.1708 0.2797 N 0 0 0 0 0 0 4.7412 4.7258 -1.2054 H 0 0 0 0 0 0 5.4676 6.1905 -0.5587 H 0 0 0 0 0 0 4.7878 4.9983 0.5375 H 0 0 0 0 0 0 1.1235 6.8892 0.7664 H 0 0 0 0 0 0 0.0925 9.2775 3.1284 H 0 0 0 0 0 0 0.3004 5.7277 2.6787 H 0 0 0 0 0 0 -1.5437 4.2114 2.0198 H 0 0 0 0 0 0 -2.0237 9.1290 1.4240 H 0 0 0 0 0 0 -4.3442 9.5534 1.3554 H 0 0 0 0 0 0 -3.6425 9.4107 -0.2748 H 0 0 0 0 0 0 -5.3672 9.1703 -0.0237 H 0 0 0 0 0 0 -4.5626 5.5106 0.6411 H 0 0 0 0 0 0 0.9689 7.1618 -2.4676 H 0 0 0 0 0 0 -1.3411 6.7544 -3.3245 H 0 0 0 0 0 0 -2.6159 4.7572 -2.5575 H 0 0 0 0 0 0 -1.6051 3.1656 -0.9375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00368637 > 2_R_18_4_1_3 > 11.141 > 9.23095e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC00368637-249 $$$$ ZINC00368638 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6190 4.5521 -1.1492 C 0 0 0 0 0 0 2.1520 4.8322 -0.7624 C 0 0 2 0 0 0 1.5732 4.8400 -1.6862 H 0 0 0 0 0 0 1.9843 6.2388 -0.1511 C 0 0 0 0 0 0 2.4460 7.2084 -0.7520 O 0 0 0 0 0 0 1.3277 6.3554 1.0171 N 0 0 0 0 0 0 1.1026 7.5285 1.6535 N 0 0 0 0 0 0 0.4953 7.4736 2.7847 C 0 0 0 0 0 0 0.1907 8.6799 3.5707 C 0 0 0 0 0 0 0.5443 9.9700 3.1122 C 0 0 0 0 0 0 0.2392 11.1061 3.8844 C 0 0 0 0 0 0 -0.4193 10.9564 5.1169 C 0 0 0 0 0 0 -0.7808 9.6828 5.5959 C 0 0 0 0 0 0 -0.4708 8.5435 4.8121 C 0 0 0 0 0 0 -1.4228 9.6441 6.8171 O 0 0 0 0 0 0 -1.7915 8.3757 7.3387 C 0 0 0 0 0 0 -0.7204 12.0457 5.8735 O 0 0 0 0 0 0 1.5861 3.7807 0.0803 N 0 0 0 0 0 0 0.3197 3.2272 0.0238 C 0 0 0 0 0 0 -0.8097 3.3661 -0.8032 C 0 0 0 0 0 0 -1.9550 2.5962 -0.5191 C 0 0 0 0 0 0 -1.9556 1.7086 0.5788 C 0 0 0 0 0 0 -0.8152 1.5869 1.4022 C 0 0 0 0 0 0 0.3404 2.3519 1.1323 C 0 0 0 0 0 0 1.5592 2.4397 1.7804 N 0 0 0 0 0 0 2.2975 3.2932 1.1394 N 0 0 0 0 0 0 4.2821 4.6069 -0.2850 H 0 0 0 0 0 0 3.7264 3.5630 -1.5944 H 0 0 0 0 0 0 3.9764 5.2801 -1.8788 H 0 0 0 0 0 0 0.9822 5.5253 1.4772 H 0 0 0 0 0 0 0.1874 6.5098 3.1944 H 0 0 0 0 0 0 1.0517 10.0979 2.1658 H 0 0 0 0 0 0 0.5102 12.0907 3.5321 H 0 0 0 0 0 0 -0.7341 7.5535 5.1503 H 0 0 0 0 0 0 -2.4970 7.8644 6.6824 H 0 0 0 0 0 0 -0.9188 7.7406 7.4975 H 0 0 0 0 0 0 -2.2793 8.5113 8.3039 H 0 0 0 0 0 0 -1.1562 11.7547 6.6631 H 0 0 0 0 0 0 -0.8019 4.0459 -1.6429 H 0 0 0 0 0 0 -2.8332 2.6835 -1.1435 H 0 0 0 0 0 0 -2.8351 1.1184 0.7923 H 0 0 0 0 0 0 -0.8217 0.9100 2.2438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00368638 > 2_R_18_4_1_3 > 9.84466 > 7.58269e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC00368638-250 $$$$ ZINC00370871 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 9.4680 -0.2358 -1.2371 C 0 0 0 0 0 0 8.1566 -0.7782 -0.7178 C 0 0 0 0 0 0 6.9279 -0.0210 -0.5752 C 0 0 0 0 0 0 5.8599 -0.7941 -0.1405 C 0 0 0 0 0 0 6.3834 -2.4332 0.1716 S 0 0 0 0 0 0 8.0115 -2.0937 -0.3339 C 0 0 0 0 0 0 8.9734 -3.2189 -0.2357 C 0 0 0 0 0 0 10.1660 -3.0325 -0.0277 O 0 0 0 0 0 0 8.5117 -4.4480 -0.4375 N 0 0 0 0 0 0 4.5768 -0.3706 0.0490 N 0 0 0 0 0 0 3.4713 -1.0534 0.3921 C 0 0 0 0 0 0 3.4399 -2.2408 0.7118 O 0 0 0 0 0 0 2.2241 -0.2167 0.4517 C 0 0 0 0 0 0 1.2132 -0.5327 1.3865 C 0 0 0 0 0 0 0.0322 0.2326 1.4501 C 0 0 0 0 0 0 -0.1523 1.3167 0.5713 C 0 0 0 0 0 0 0.8413 1.6306 -0.3752 C 0 0 0 0 0 0 2.0227 0.8655 -0.4396 C 0 0 0 0 0 0 6.7665 1.4205 -0.8562 C 0 0 0 0 0 0 5.6782 1.9685 -1.0585 O 0 0 0 0 0 0 7.9233 2.1156 -0.8350 O 0 0 0 0 0 0 7.9521 3.5199 -1.0557 C 0 0 0 0 0 0 9.0717 4.1024 -0.1851 C 0 0 0 0 0 0 8.1825 3.7986 -2.5482 C 0 0 0 0 0 0 10.1430 -1.0214 -1.5748 H 0 0 0 0 0 0 9.3240 0.4157 -2.0985 H 0 0 0 0 0 0 9.9926 0.3307 -0.4674 H 0 0 0 0 0 0 7.5314 -4.5983 -0.6141 H 0 0 0 0 0 0 9.1653 -5.2121 -0.3846 H 0 0 0 0 0 0 4.4128 0.6088 -0.1418 H 0 0 0 0 0 0 1.3466 -1.3685 2.0597 H 0 0 0 0 0 0 -0.7330 -0.0158 2.1715 H 0 0 0 0 0 0 -1.0592 1.9021 0.6187 H 0 0 0 0 0 0 0.6943 2.4561 -1.0569 H 0 0 0 0 0 0 2.7634 1.1150 -1.1863 H 0 0 0 0 0 0 7.0116 3.9775 -0.7440 H 0 0 0 0 0 0 10.0405 3.6741 -0.4442 H 0 0 0 0 0 0 9.1405 5.1839 -0.3050 H 0 0 0 0 0 0 8.8902 3.8989 0.8707 H 0 0 0 0 0 0 8.2299 4.8702 -2.7433 H 0 0 0 0 0 0 9.1151 3.3533 -2.8962 H 0 0 0 0 0 0 7.3719 3.3916 -3.1533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 10 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00370871 > 1.13205 > 0.000161148 > 1 > ZINC00370871-251 $$$$ ZINC00371036 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 2.3995 -2.6484 -1.0743 C 0 0 0 0 0 0 1.3658 -2.1843 -0.0374 C 0 0 0 0 0 0 1.6375 -2.7905 1.3474 C 0 0 0 0 0 0 1.2821 -0.6652 0.0259 C 0 0 0 0 0 0 0.0765 -0.0098 -0.3009 C 0 0 0 0 0 0 -0.0076 1.3951 -0.2425 C 0 0 0 0 0 0 1.1133 2.1659 0.1329 C 0 0 0 0 0 0 2.3166 1.5063 0.4766 C 0 0 0 0 0 0 2.4003 0.1014 0.4183 C 0 0 0 0 0 0 1.0000 3.6615 0.2003 C 0 0 0 0 0 0 -0.0651 4.2144 0.4657 O 0 0 0 0 0 0 2.1099 4.3358 -0.1135 N 0 0 0 0 0 0 2.2021 5.7857 -0.1460 C 0 0 0 0 0 0 3.6468 6.2535 -0.1595 C 0 0 0 0 0 0 4.5598 5.7660 0.8031 C 0 0 0 0 0 0 5.9019 6.1966 0.7895 C 0 0 0 0 0 0 6.3281 7.1140 -0.1900 C 0 0 0 0 0 0 5.4242 7.6120 -1.1472 C 0 0 0 0 0 0 4.0822 7.1806 -1.1319 C 0 0 0 0 0 0 8.0254 7.6839 -0.2094 S 0 0 0 0 0 0 8.6651 7.3018 1.0561 O 0 0 0 0 0 0 8.6356 7.3587 -1.5044 O 0 0 0 0 0 0 7.8577 9.3741 -0.1594 N 0 0 0 0 0 0 3.4074 -2.3252 -0.8135 H 0 0 0 0 0 0 2.4123 -3.7354 -1.1569 H 0 0 0 0 0 0 2.1675 -2.2465 -2.0611 H 0 0 0 0 0 0 0.3939 -2.5565 -0.3651 H 0 0 0 0 0 0 0.8701 -2.4884 2.0610 H 0 0 0 0 0 0 1.6376 -3.8799 1.3065 H 0 0 0 0 0 0 2.6020 -2.4747 1.7452 H 0 0 0 0 0 0 -0.7934 -0.5791 -0.5949 H 0 0 0 0 0 0 -0.9391 1.8864 -0.4881 H 0 0 0 0 0 0 3.1814 2.0672 0.7989 H 0 0 0 0 0 0 3.3263 -0.3879 0.6828 H 0 0 0 0 0 0 2.9209 3.8045 -0.3852 H 0 0 0 0 0 0 1.6688 6.1556 -1.0234 H 0 0 0 0 0 0 1.7066 6.2135 0.7282 H 0 0 0 0 0 0 4.2322 5.0659 1.5589 H 0 0 0 0 0 0 6.6057 5.8298 1.5230 H 0 0 0 0 0 0 5.7724 8.3188 -1.8868 H 0 0 0 0 0 0 3.3929 7.5631 -1.8715 H 0 0 0 0 0 0 7.6002 9.6455 0.7866 H 0 0 0 0 0 0 8.7514 9.7859 -0.4184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00371036 > -29.7034 > 9.39764e-05 > 1 > ZINC00371036-252 $$$$ ZINC00371350 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.7002 -8.6368 -4.0917 C 0 0 0 0 0 0 3.6566 -7.5845 -3.0023 C 0 0 0 0 0 0 3.2880 -7.9360 -1.6919 C 0 0 0 0 0 0 3.2515 -6.9573 -0.6826 C 0 0 0 0 0 0 3.5743 -5.6058 -0.9655 C 0 0 0 0 0 0 3.9392 -5.2478 -2.2930 C 0 0 0 0 0 0 3.9799 -6.2457 -3.2948 C 0 0 0 0 0 0 4.2671 -3.8534 -2.6620 N 0 3 0 0 0 0 5.0311 -3.6760 -3.6059 O 0 0 0 0 0 0 3.7391 -2.9340 -2.0406 O 0 5 0 0 0 0 3.5865 -4.6289 0.0102 O 0 0 0 0 0 0 2.7768 -4.7799 1.1785 C 0 0 1 0 0 0 1.9181 -5.4254 0.9884 H 0 0 0 0 0 0 3.6333 -5.3515 2.3219 C 0 0 0 0 0 0 2.1900 -3.4109 1.5613 C 0 0 0 0 0 0 1.5214 -3.3154 2.5890 O 0 0 0 0 0 0 2.4401 -2.3976 0.7125 N 0 0 0 0 0 0 2.0568 -1.0300 0.7795 C 0 0 0 0 0 0 1.5446 -0.4076 1.9434 C 0 0 0 0 0 0 1.2034 0.9592 1.9283 C 0 0 0 0 0 0 1.3602 1.7271 0.7559 C 0 0 0 0 0 0 1.8947 1.1128 -0.3989 C 0 0 0 0 0 0 2.2376 -0.2534 -0.3847 C 0 0 0 0 0 0 1.0017 3.1840 0.7650 C 0 0 0 0 0 0 1.0991 3.8759 1.7709 O 0 0 0 0 0 0 0.5011 3.6683 -0.3639 N 0 0 0 0 0 0 3.9488 -9.6154 -3.6795 H 0 0 0 0 0 0 2.7308 -8.7092 -4.5855 H 0 0 0 0 0 0 4.4508 -8.3905 -4.8436 H 0 0 0 0 0 0 3.0383 -8.9600 -1.4513 H 0 0 0 0 0 0 2.9830 -7.2756 0.3128 H 0 0 0 0 0 0 4.2569 -5.9715 -4.3030 H 0 0 0 0 0 0 4.0860 -6.3049 2.0553 H 0 0 0 0 0 0 4.4410 -4.6669 2.5832 H 0 0 0 0 0 0 3.0330 -5.5096 3.2188 H 0 0 0 0 0 0 2.9698 -2.6732 -0.1061 H 0 0 0 0 0 0 1.4130 -0.9508 2.8667 H 0 0 0 0 0 0 0.8190 1.4233 2.8260 H 0 0 0 0 0 0 2.0618 1.6855 -1.2989 H 0 0 0 0 0 0 2.6464 -0.6987 -1.2801 H 0 0 0 0 0 0 0.3663 3.0577 -1.1512 H 0 0 0 0 0 0 0.2203 4.6346 -0.3765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00371350 > 12_S_11_15_14_13 > -1.2262 > 0.00014752 > 1 > 12_S_11_15_14_13 > 12_S_11_15_14_13 > ZINC00371350-253 $$$$ ZINC00371351 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.3831 -3.9358 -0.3092 C 0 0 0 0 0 0 1.0142 -2.4765 -0.1353 C 0 0 0 0 0 0 1.0934 -1.8714 1.1314 C 0 0 0 0 0 0 0.7475 -0.5173 1.2894 C 0 0 0 0 0 0 0.3242 0.2609 0.1822 C 0 0 0 0 0 0 0.2514 -0.3486 -1.1010 C 0 0 0 0 0 0 0.5941 -1.7137 -1.2417 C 0 0 0 0 0 0 -0.1623 0.4103 -2.3011 N 0 3 0 0 0 0 -0.6936 -0.2121 -3.2157 O 0 0 0 0 0 0 0.0717 1.6156 -2.3511 O 0 5 0 0 0 0 -0.0598 1.5808 0.3107 O 0 0 0 0 0 0 0.4604 2.3712 1.3818 C 0 0 2 0 0 0 1.4179 1.9854 1.7344 H 0 0 0 0 0 0 -0.5603 2.4020 2.5329 C 0 0 0 0 0 0 0.7504 3.7896 0.8627 C 0 0 0 0 0 0 1.1186 4.6526 1.6586 O 0 0 0 0 0 0 0.5966 3.9850 -0.4594 N 0 0 0 0 0 0 0.7848 5.1607 -1.2359 C 0 0 0 0 0 0 0.8602 6.4638 -0.6874 C 0 0 0 0 0 0 1.0359 7.5820 -1.5263 C 0 0 0 0 0 0 1.1424 7.4191 -2.9260 C 0 0 0 0 0 0 1.0376 6.1236 -3.4734 C 0 0 0 0 0 0 0.8622 5.0050 -2.6359 C 0 0 0 0 0 0 1.3200 8.6004 -3.8338 C 0 0 0 0 0 0 0.8754 8.6212 -4.9750 O 0 0 0 0 0 0 2.0540 9.5972 -3.3569 N 0 0 0 0 0 0 0.8112 -4.3896 -1.1193 H 0 0 0 0 0 0 2.4439 -4.0316 -0.5428 H 0 0 0 0 0 0 1.1800 -4.5013 0.6008 H 0 0 0 0 0 0 1.4127 -2.4443 1.9907 H 0 0 0 0 0 0 0.8031 -0.0994 2.2825 H 0 0 0 0 0 0 0.5388 -2.1743 -2.2180 H 0 0 0 0 0 0 -0.8039 1.4023 2.8882 H 0 0 0 0 0 0 -0.1766 2.9703 3.3811 H 0 0 0 0 0 0 -1.4913 2.8727 2.2152 H 0 0 0 0 0 0 0.3336 3.1504 -0.9710 H 0 0 0 0 0 0 0.7716 6.6346 0.3747 H 0 0 0 0 0 0 1.0708 8.5654 -1.0821 H 0 0 0 0 0 0 1.0929 5.9882 -4.5447 H 0 0 0 0 0 0 0.7888 4.0247 -3.0843 H 0 0 0 0 0 0 2.4624 9.5199 -2.4412 H 0 0 0 0 0 0 2.2177 10.3897 -3.9550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00371351 > 12_R_11_15_14_13 > -1.6743 > 8.88758e-05 > 1 > 12_R_11_15_14_13 > 12_R_11_15_14_13 > ZINC00371351-254 $$$$ ZINC00377620 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.2472 5.6305 3.6651 C 0 0 0 0 0 0 -1.6632 4.1995 3.3090 C 0 0 0 0 0 0 -2.9292 4.1452 2.5162 C 0 0 0 0 0 0 -3.1747 4.1318 1.1683 C 0 0 0 0 0 0 -4.5831 4.1149 1.0776 C 0 0 0 0 0 0 -5.1976 4.0984 2.2451 N 0 0 0 0 0 0 -4.1711 4.1274 3.1211 N 0 0 0 0 0 0 -4.3330 4.1428 4.1194 H 0 0 0 0 0 0 -5.2994 4.0878 -0.0893 O 0 0 0 0 0 0 -4.5738 3.8893 -1.2477 C 0 0 0 0 0 0 -3.2110 3.8731 -1.2809 C 0 0 0 0 0 0 -2.3195 4.1739 -0.0719 C 0 0 2 0 0 0 -1.0957 3.2907 0.0391 C 0 0 0 0 0 0 -1.0449 1.8906 0.1651 C 0 0 0 0 0 0 0.2253 1.2787 0.2540 C 0 0 0 0 0 0 1.4066 2.0592 0.2167 C 0 0 0 0 0 0 1.3385 3.4649 0.0925 C 0 0 0 0 0 0 0.0637 4.0550 0.0073 C 0 0 0 0 0 0 -0.2784 5.4114 -0.1165 N 0 0 0 0 0 0 -1.6192 5.5442 -0.1712 C 0 0 0 0 0 0 -2.2327 6.6043 -0.2995 O 0 0 0 0 0 0 0.6937 6.4971 -0.2159 C 0 0 0 0 0 0 1.2105 6.6390 -1.6345 C 0 0 0 0 0 0 1.1562 7.7722 -2.3504 C 0 0 0 0 0 0 -2.5076 3.6509 -2.5032 C 0 0 0 0 0 0 -1.9602 3.4840 -3.5107 N 0 0 0 0 0 0 -5.4039 3.6897 -2.3394 N 0 0 0 0 0 0 -1.0845 6.2288 2.7682 H 0 0 0 0 0 0 -2.0140 6.1282 4.2593 H 0 0 0 0 0 0 -0.3216 5.6364 4.2407 H 0 0 0 0 0 0 -1.7811 3.6187 4.2245 H 0 0 0 0 0 0 -0.8582 3.7135 2.7584 H 0 0 0 0 0 0 -1.9504 1.3009 0.1955 H 0 0 0 0 0 0 0.2961 0.2044 0.3488 H 0 0 0 0 0 0 2.3700 1.5741 0.2819 H 0 0 0 0 0 0 2.2403 4.0589 0.0616 H 0 0 0 0 0 0 0.2454 7.4358 0.1157 H 0 0 0 0 0 0 1.5308 6.3047 0.4550 H 0 0 0 0 0 0 1.6503 5.7557 -2.0773 H 0 0 0 0 0 0 0.7232 8.6753 -1.9442 H 0 0 0 0 0 0 1.5427 7.8123 -3.3587 H 0 0 0 0 0 0 -6.4066 3.7805 -2.2389 H 0 0 0 0 0 0 -5.0686 3.6220 -3.2919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 12 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 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 3 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00377620 > 12_R_20_4_11_13 > 55.7926 > 5.72255e-05 > 1 > 12_R_20_4_11_13 > 12_R_20_4_11_13 > ZINC00377620-255 $$$$ ZINC00379784 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.2640 3.0333 -2.7246 C 0 0 0 0 0 0 3.9721 2.6530 -2.0239 C 0 0 0 0 0 0 3.1857 1.6045 -2.5427 C 0 0 0 0 0 0 1.9814 1.2378 -1.9142 C 0 0 0 0 0 0 1.5425 1.9128 -0.7535 C 0 0 0 0 0 0 2.3312 2.9662 -0.2419 C 0 0 0 0 0 0 3.5398 3.3407 -0.8660 C 0 0 0 0 0 0 4.3533 4.4845 -0.2868 C 0 0 0 0 0 0 0.3996 1.5499 -0.1261 N 0 0 0 0 0 0 0.1969 0.1475 0.2417 C 0 0 0 0 0 0 0.5058 -0.1509 1.6993 C 0 0 0 0 0 0 1.7756 0.1523 2.2335 C 0 0 0 0 0 0 2.0548 -0.1033 3.5902 C 0 0 0 0 0 0 1.0679 -0.6747 4.4262 C 0 0 0 0 0 0 -0.2046 -0.9654 3.8900 C 0 0 0 0 0 0 -0.4833 -0.7130 2.5326 C 0 0 0 0 0 0 1.3399 -0.9358 5.8780 C 0 0 0 0 0 0 0.4660 -0.8486 6.7316 O 0 0 0 0 0 0 2.5680 -1.3366 6.1789 N 0 0 0 0 0 0 -0.9093 2.6478 0.2301 S 0 0 0 0 0 0 -0.6491 3.8774 -0.5293 O 0 0 0 0 0 0 -2.1567 1.8949 0.0422 O 0 0 0 0 0 0 -0.7092 3.0130 2.0023 C 0 0 0 0 0 0 6.1118 2.9296 -2.0473 H 0 0 0 0 0 0 5.4493 2.3989 -3.5916 H 0 0 0 0 0 0 5.2196 4.0662 -3.0706 H 0 0 0 0 0 0 3.4968 1.0780 -3.4331 H 0 0 0 0 0 0 1.3894 0.4440 -2.3447 H 0 0 0 0 0 0 2.0048 3.4969 0.6385 H 0 0 0 0 0 0 5.3470 4.1408 0.0007 H 0 0 0 0 0 0 4.4602 5.2844 -1.0198 H 0 0 0 0 0 0 3.8757 4.9065 0.5977 H 0 0 0 0 0 0 -0.8253 -0.1512 0.0090 H 0 0 0 0 0 0 0.8209 -0.5172 -0.3544 H 0 0 0 0 0 0 2.5353 0.5929 1.6032 H 0 0 0 0 0 0 3.0256 0.1581 3.9848 H 0 0 0 0 0 0 -0.9713 -1.3848 4.5272 H 0 0 0 0 0 0 -1.4650 -0.9393 2.1403 H 0 0 0 0 0 0 3.2430 -1.4679 5.4453 H 0 0 0 0 0 0 2.7698 -1.5520 7.1412 H 0 0 0 0 0 0 0.2760 3.4337 2.1765 H 0 0 0 0 0 0 -1.4750 3.7305 2.2874 H 0 0 0 0 0 0 -0.8351 2.0991 2.5771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00379784 > -63.166 > 7.95417e-05 > 1 > ZINC00379784-256 $$$$ ZINC00381188 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -11.2654 10.1248 -0.3883 C 0 0 0 0 0 0 -10.0838 9.1736 -0.2586 C 0 0 0 0 0 0 -10.2876 7.9627 -0.2352 O 0 0 0 0 0 0 -8.8715 9.7505 -0.1950 N 0 0 0 0 0 0 -7.5949 9.1383 -0.0686 C 0 0 0 0 0 0 -6.4690 9.8979 -0.4501 C 0 0 0 0 0 0 -5.1719 9.3608 -0.3370 C 0 0 0 0 0 0 -4.9770 8.0540 0.1580 C 0 0 0 0 0 0 -6.1015 7.3037 0.5723 C 0 0 0 0 0 0 -7.3992 7.8396 0.4591 C 0 0 0 0 0 0 -3.5851 7.5018 0.2781 C 0 0 0 0 0 0 -2.6274 8.2391 0.5075 O 0 0 0 0 0 0 -3.4712 6.1857 0.0450 N 0 0 0 0 0 0 -2.3014 5.5051 0.0978 N 0 0 0 0 0 0 -2.3311 4.2470 -0.1649 C 0 0 0 0 0 0 -1.1301 3.3830 -0.1458 C 0 0 0 0 0 0 -1.3257 2.0170 -0.4453 C 0 0 0 0 0 0 -0.2447 1.1187 -0.4515 C 0 0 0 0 0 0 1.0514 1.5752 -0.1577 C 0 0 0 0 0 0 1.2799 2.9391 0.1462 C 0 0 0 0 0 0 0.1873 3.8393 0.1509 C 0 0 0 0 0 0 0.4459 5.1505 0.4481 O 0 0 0 0 0 0 2.5262 3.4531 0.4432 O 0 0 0 0 0 0 3.6416 2.5763 0.4470 C 0 0 0 0 0 0 -11.1992 10.6943 -1.3152 H 0 0 0 0 0 0 -12.2018 9.5660 -0.4000 H 0 0 0 0 0 0 -11.2952 10.8176 0.4526 H 0 0 0 0 0 0 -8.8637 10.7519 -0.3006 H 0 0 0 0 0 0 -6.5862 10.8991 -0.8384 H 0 0 0 0 0 0 -4.3175 9.9541 -0.6334 H 0 0 0 0 0 0 -5.9838 6.3176 0.9968 H 0 0 0 0 0 0 -8.2322 7.2410 0.7973 H 0 0 0 0 0 0 -4.2964 5.6600 -0.1968 H 0 0 0 0 0 0 -3.2813 3.7731 -0.4171 H 0 0 0 0 0 0 -2.3129 1.6421 -0.6744 H 0 0 0 0 0 0 -0.4086 0.0759 -0.6823 H 0 0 0 0 0 0 1.8568 0.8574 -0.1718 H 0 0 0 0 0 0 -0.3406 5.6843 0.4278 H 0 0 0 0 0 0 3.7998 2.1278 -0.5346 H 0 0 0 0 0 0 4.5393 3.1407 0.6992 H 0 0 0 0 0 0 3.5275 1.7889 1.1931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00381188 > 19.9305 > 9.78064e-05 > 1 > ZINC00381188-257 $$$$ ZINC00384991 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9208 5.4461 3.0949 C 0 0 0 0 0 0 1.8992 5.8893 1.6283 C 0 0 0 0 0 0 2.3655 4.7896 0.7129 C 0 0 0 0 0 0 3.6444 4.5449 0.1423 C 0 0 0 0 0 0 3.5184 3.3859 -0.5787 C 0 0 0 0 0 0 2.1806 2.9855 -0.4568 N 0 0 0 0 0 0 1.5035 3.8562 0.3426 N 0 0 0 0 0 0 1.4854 1.8554 -1.0018 C 0 0 0 0 0 0 0.0803 1.8201 -0.9665 C 0 0 0 0 0 0 -0.5500 0.6877 -1.4948 C 0 0 0 0 0 0 0.1591 -0.3189 -2.0178 N 0 0 0 0 0 0 1.4741 -0.1959 -2.0059 C 0 0 0 0 0 0 2.1733 0.8240 -1.5333 N 0 0 0 0 0 0 -1.9133 0.4986 -1.5351 O 0 0 0 0 0 0 -2.7473 1.4465 -1.0007 C 0 0 0 0 0 0 -3.0909 1.3999 0.3661 C 0 0 0 0 0 0 -3.9462 2.3754 0.9138 C 0 0 0 0 0 0 -4.4677 3.3989 0.0959 C 0 0 0 0 0 0 -4.1357 3.4371 -1.2742 C 0 0 0 0 0 0 -3.2800 2.4616 -1.8213 C 0 0 0 0 0 0 -5.3882 4.4476 0.6850 C 0 0 0 0 0 0 4.4511 2.6663 -1.3280 N 0 0 0 0 0 0 4.8736 5.3845 0.3467 C 0 0 0 0 0 0 5.0498 6.0548 1.3574 O 0 0 0 0 0 0 5.7367 5.4168 -0.6614 N 0 0 0 0 0 0 1.2762 4.5806 3.2509 H 0 0 0 0 0 0 2.9310 5.1726 3.4015 H 0 0 0 0 0 0 1.5767 6.2458 3.7501 H 0 0 0 0 0 0 2.5167 6.7789 1.5046 H 0 0 0 0 0 0 0.8870 6.1918 1.3578 H 0 0 0 0 0 0 -0.4813 2.6386 -0.5406 H 0 0 0 0 0 0 2.0400 -1.0124 -2.4288 H 0 0 0 0 0 0 -2.6934 0.6175 0.9960 H 0 0 0 0 0 0 -4.1993 2.3331 1.9634 H 0 0 0 0 0 0 -4.5356 4.2128 -1.9112 H 0 0 0 0 0 0 -3.0284 2.4935 -2.8713 H 0 0 0 0 0 0 -6.4246 4.1145 0.6254 H 0 0 0 0 0 0 -5.1464 4.6341 1.7318 H 0 0 0 0 0 0 -5.2988 5.3918 0.1470 H 0 0 0 0 0 0 4.0722 1.7654 -1.6187 H 0 0 0 0 0 0 5.3990 2.6023 -0.9876 H 0 0 0 0 0 0 5.5403 4.8674 -1.4861 H 0 0 0 0 0 0 6.5554 5.9969 -0.5794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00384991 > -75.6375 > 8.78035e-05 > 1 > ZINC00384991-258 $$$$ ZINC00384992 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5977 3.9736 1.0364 C 0 0 0 0 0 0 -4.6604 3.0766 0.2547 C 0 0 0 0 0 0 -4.2966 3.4217 -1.0630 C 0 0 0 0 0 0 -3.4238 2.5941 -1.7954 C 0 0 0 0 0 0 -2.9044 1.4208 -1.2113 C 0 0 0 0 0 0 -3.2777 1.0691 0.1021 C 0 0 0 0 0 0 -4.1503 1.8966 0.8351 C 0 0 0 0 0 0 -2.0541 0.6162 -1.9250 O 0 0 0 0 0 0 -0.6937 0.8071 -1.8316 C 0 0 0 0 0 0 -0.0806 1.7902 -1.0464 C 0 0 0 0 0 0 1.3241 1.8490 -1.0624 C 0 0 0 0 0 0 2.0278 0.9797 -1.8163 N 0 0 0 0 0 0 1.3441 0.0912 -2.5203 C 0 0 0 0 0 0 0.0309 -0.0406 -2.5706 N 0 0 0 0 0 0 2.0025 2.8271 -0.2622 N 0 0 0 0 0 0 3.3340 3.2658 -0.2841 C 0 0 0 0 0 0 3.4416 4.2242 0.6901 C 0 0 0 0 0 0 2.1636 4.2991 1.3067 C 0 0 0 0 0 0 1.3133 3.4716 0.7212 N 0 0 0 0 0 0 1.6937 5.1534 2.4498 C 0 0 0 0 0 0 4.6500 5.0260 1.0829 C 0 0 0 0 0 0 4.7972 5.4748 2.2139 O 0 0 0 0 0 0 5.5222 5.2875 0.1168 N 0 0 0 0 0 0 4.2762 2.7603 -1.1820 N 0 0 0 0 0 0 -6.5502 4.0717 0.5149 H 0 0 0 0 0 0 -5.7955 3.5747 2.0317 H 0 0 0 0 0 0 -5.1631 4.9671 1.1494 H 0 0 0 0 0 0 -4.6857 4.3217 -1.5170 H 0 0 0 0 0 0 -3.1486 2.8612 -2.8053 H 0 0 0 0 0 0 -2.8895 0.1658 0.5498 H 0 0 0 0 0 0 -4.4237 1.6192 1.8429 H 0 0 0 0 0 0 -0.6544 2.4790 -0.4440 H 0 0 0 0 0 0 1.9224 -0.5965 -3.1188 H 0 0 0 0 0 0 2.2083 4.8836 3.3719 H 0 0 0 0 0 0 1.8936 6.2073 2.2569 H 0 0 0 0 0 0 0.6226 5.0443 2.6223 H 0 0 0 0 0 0 5.3438 4.9229 -0.8084 H 0 0 0 0 0 0 6.3254 5.8558 0.3297 H 0 0 0 0 0 0 3.9071 1.9494 -1.6780 H 0 0 0 0 0 0 5.2217 2.6218 -0.8571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 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 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00384992 > -71.017 > 0.000225268 > 1 > ZINC00384992-259 $$$$ ZINC00385011 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4047 12.4687 -1.7702 C 0 0 0 0 0 0 -1.0735 12.3164 -0.4000 C 0 0 0 0 0 0 -2.1400 11.2549 -0.4216 C 0 0 0 0 0 0 -3.5475 11.3661 -0.5885 C 0 0 0 0 0 0 -4.0308 10.0837 -0.5668 C 0 0 0 0 0 0 -2.9265 9.2465 -0.3555 N 0 0 0 0 0 0 -1.7859 9.9875 -0.2779 N 0 0 0 0 0 0 -2.8387 7.8197 -0.2400 C 0 0 0 0 0 0 -1.6561 7.2333 0.2451 C 0 0 0 0 0 0 -1.6135 5.8437 0.3208 C 0 0 0 0 0 0 -2.6620 5.0896 -0.0445 N 0 0 0 0 0 0 -3.7282 5.7294 -0.4897 C 0 0 0 0 0 0 -3.8767 7.0400 -0.6077 N 0 0 0 0 0 0 -0.4793 5.2206 0.7931 O 0 0 0 0 0 0 -0.2027 3.9263 0.4269 C 0 0 0 0 0 0 0.3788 3.6502 -0.8289 C 0 0 0 0 0 0 0.6817 2.3232 -1.1919 C 0 0 0 0 0 0 0.4105 1.2687 -0.2981 C 0 0 0 0 0 0 -0.1616 1.5421 0.9599 C 0 0 0 0 0 0 -0.4642 2.8692 1.3229 C 0 0 0 0 0 0 -5.3299 9.5908 -0.7036 N 0 0 0 0 0 0 -4.3104 12.6446 -0.7904 C 0 0 0 0 0 0 -3.8058 13.6354 -1.3056 O 0 0 0 0 0 0 -5.5506 12.6693 -0.3174 N 0 0 0 0 0 0 -1.1352 12.7556 -2.5274 H 0 0 0 0 0 0 0.3695 13.2350 -1.7443 H 0 0 0 0 0 0 0.0569 11.5327 -2.0860 H 0 0 0 0 0 0 -1.4914 13.2734 -0.0874 H 0 0 0 0 0 0 -0.3172 12.0666 0.3448 H 0 0 0 0 0 0 -0.8082 7.8316 0.5431 H 0 0 0 0 0 0 -4.5693 5.1206 -0.7856 H 0 0 0 0 0 0 0.5900 4.4574 -1.5148 H 0 0 0 0 0 0 1.1223 2.1149 -2.1560 H 0 0 0 0 0 0 0.6419 0.2506 -0.5768 H 0 0 0 0 0 0 -0.3694 0.7347 1.6467 H 0 0 0 0 0 0 -0.9041 3.0786 2.2867 H 0 0 0 0 0 0 -5.3328 8.5749 -0.7895 H 0 0 0 0 0 0 -5.9548 10.0428 -1.3546 H 0 0 0 0 0 0 -5.9191 11.8379 0.1224 H 0 0 0 0 0 0 -6.0828 13.5199 -0.3991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 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 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00385011 > -71.9948 > 0.000100907 > 1 > ZINC00385011-260 $$$$ ZINC00385129 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.0739 12.3182 -0.8106 C 0 0 0 0 0 0 -2.1136 11.2414 -0.6809 C 0 0 0 0 0 0 -3.5311 11.3412 -0.6598 C 0 0 0 0 0 0 -3.9970 10.0570 -0.5479 C 0 0 0 0 0 0 -2.8672 9.2319 -0.4613 N 0 0 0 0 0 0 -1.7317 9.9813 -0.5484 N 0 0 0 0 0 0 -2.7568 7.8086 -0.3241 C 0 0 0 0 0 0 -1.5169 7.2346 0.0083 C 0 0 0 0 0 0 -1.4598 5.8471 0.1154 C 0 0 0 0 0 0 -2.5497 5.0853 -0.0854 N 0 0 0 0 0 0 -3.6706 5.7107 -0.3972 C 0 0 0 0 0 0 -3.8353 7.0186 -0.5263 N 0 0 0 0 0 0 -4.8916 4.8490 -0.6235 C 0 0 0 0 0 0 -0.2667 5.2382 0.4419 O 0 0 0 0 0 0 -0.1150 3.8806 0.2982 C 0 0 0 0 0 0 0.2382 3.3331 -0.9532 C 0 0 0 0 0 0 0.4158 1.9426 -1.0925 C 0 0 0 0 0 0 0.2477 1.0957 0.0206 C 0 0 0 0 0 0 -0.0963 1.6403 1.2735 C 0 0 0 0 0 0 -0.2738 3.0309 1.4125 C 0 0 0 0 0 0 -5.2985 9.5534 -0.5026 N 0 0 0 0 0 0 -4.3203 12.6146 -0.7741 C 0 0 0 0 0 0 -3.8732 13.6141 -1.3248 O 0 0 0 0 0 0 -5.5081 12.6247 -0.1816 N 0 0 0 0 0 0 -1.1345 12.7994 -1.7867 H 0 0 0 0 0 0 -1.2149 13.0894 -0.0536 H 0 0 0 0 0 0 -0.0647 11.9215 -0.6973 H 0 0 0 0 0 0 -0.6387 7.8402 0.1712 H 0 0 0 0 0 0 -5.3756 5.1164 -1.5625 H 0 0 0 0 0 0 -4.6252 3.7925 -0.6663 H 0 0 0 0 0 0 -5.6044 4.9905 0.1881 H 0 0 0 0 0 0 0.3682 3.9818 -1.8069 H 0 0 0 0 0 0 0.6812 1.5267 -2.0535 H 0 0 0 0 0 0 0.3834 0.0290 -0.0863 H 0 0 0 0 0 0 -0.2245 0.9925 2.1283 H 0 0 0 0 0 0 -0.5382 3.4486 2.3727 H 0 0 0 0 0 0 -5.2718 8.5342 -0.5524 H 0 0 0 0 0 0 -5.9761 9.9548 -1.1336 H 0 0 0 0 0 0 -5.8223 11.7842 0.2838 H 0 0 0 0 0 0 -6.0528 13.4710 -0.1992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 13 31 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 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00385129 > -65.9522 > 6.32919e-05 > 1 > ZINC00385129-261 $$$$ ZINC00385130 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5817 2.1202 -1.2442 C 0 0 0 0 0 0 -0.6968 1.2765 -0.3207 C 0 0 0 0 0 0 -0.8790 1.6632 1.1222 C 0 0 0 0 0 0 -0.1191 2.5395 1.9445 C 0 0 0 0 0 0 -0.7507 2.5544 3.1609 C 0 0 0 0 0 0 -1.8379 1.6766 3.0553 N 0 0 0 0 0 0 -1.8958 1.1527 1.7987 N 0 0 0 0 0 0 -2.8353 1.3019 4.0154 C 0 0 0 0 0 0 -3.6729 0.2024 3.7568 C 0 0 0 0 0 0 -4.6349 -0.1108 4.7140 C 0 0 0 0 0 0 -4.7544 0.6059 5.8456 N 0 0 0 0 0 0 -3.9270 1.6237 6.0019 C 0 0 0 0 0 0 -2.9814 2.0091 5.1585 N 0 0 0 0 0 0 -4.0677 2.4270 7.2745 C 0 0 0 0 0 0 -5.4779 -1.1818 4.5070 O 0 0 0 0 0 0 -6.6068 -1.3372 5.2739 C 0 0 0 0 0 0 -6.5964 -2.2198 6.3739 C 0 0 0 0 0 0 -7.7591 -2.3990 7.1489 C 0 0 0 0 0 0 -8.9384 -1.7012 6.8217 C 0 0 0 0 0 0 -8.9548 -0.8256 5.7183 C 0 0 0 0 0 0 -7.7919 -0.6466 4.9435 C 0 0 0 0 0 0 -0.4597 3.2478 4.3372 N 0 0 0 0 0 0 1.0994 3.3094 1.5201 C 0 0 0 0 0 0 1.2947 3.6407 0.3565 O 0 0 0 0 0 0 1.9950 3.5581 2.4677 N 0 0 0 0 0 0 -1.3340 3.1786 -1.1565 H 0 0 0 0 0 0 -1.4481 1.8299 -2.2860 H 0 0 0 0 0 0 -2.6358 1.9996 -0.9926 H 0 0 0 0 0 0 -0.9382 0.2216 -0.4547 H 0 0 0 0 0 0 0.3471 1.3807 -0.6167 H 0 0 0 0 0 0 -3.5821 -0.3773 2.8512 H 0 0 0 0 0 0 -3.2135 2.2467 7.9263 H 0 0 0 0 0 0 -4.1139 3.4919 7.0478 H 0 0 0 0 0 0 -4.9751 2.1538 7.8140 H 0 0 0 0 0 0 -5.6919 -2.7539 6.6248 H 0 0 0 0 0 0 -7.7451 -3.0715 7.9940 H 0 0 0 0 0 0 -9.8301 -1.8382 7.4164 H 0 0 0 0 0 0 -9.8587 -0.2912 5.4652 H 0 0 0 0 0 0 -7.8057 0.0241 4.0971 H 0 0 0 0 0 0 -1.2235 3.1310 5.0041 H 0 0 0 0 0 0 -0.1568 4.2069 4.2550 H 0 0 0 0 0 0 1.8006 3.2482 3.4098 H 0 0 0 0 0 0 2.8439 4.0385 2.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00385130 > -70.5257 > 7.12579e-05 > 1 > ZINC00385130-262 $$$$ ZINC00385170 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.4446 3.9948 0.1894 C 0 0 0 0 0 0 -1.2322 3.1073 0.4904 C 0 0 0 0 0 0 -1.3225 2.4975 1.8639 C 0 0 0 0 0 0 -1.8333 1.2396 2.2891 C 0 0 0 0 0 0 -1.6721 1.2102 3.6502 C 0 0 0 0 0 0 -1.1263 2.4487 4.0124 N 0 0 0 0 0 0 -0.9244 3.2131 2.9037 N 0 0 0 0 0 0 -0.7643 2.9751 5.2958 C 0 0 0 0 0 0 -0.5466 4.3559 5.4426 C 0 0 0 0 0 0 -0.1741 4.8188 6.7096 C 0 0 0 0 0 0 -0.0290 3.9770 7.7393 N 0 0 0 0 0 0 -0.2569 2.6973 7.5046 C 0 0 0 0 0 0 -0.6151 2.1512 6.3531 N 0 0 0 0 0 0 0.0880 6.1354 7.0148 O 0 0 0 0 0 0 -0.1227 7.1077 6.0700 C 0 0 0 0 0 0 -1.3794 7.7430 5.9941 C 0 0 0 0 0 0 -1.6118 8.7421 5.0297 C 0 0 0 0 0 0 -0.5849 9.1135 4.1413 C 0 0 0 0 0 0 0.6753 8.4898 4.2204 C 0 0 0 0 0 0 0.9131 7.4897 5.1864 C 0 0 0 0 0 0 2.2723 6.8217 5.2659 C 0 0 0 0 0 0 -1.9704 0.2204 4.5886 N 0 0 0 0 0 0 -2.4041 0.1713 1.3995 C 0 0 0 0 0 0 -2.0543 0.0279 0.2340 O 0 0 0 0 0 0 -3.3647 -0.5784 1.9262 N 0 0 0 0 0 0 -2.3665 4.4382 -0.8030 H 0 0 0 0 0 0 -3.3686 3.4176 0.2277 H 0 0 0 0 0 0 -2.5239 4.8051 0.9148 H 0 0 0 0 0 0 -1.1413 2.3358 -0.2732 H 0 0 0 0 0 0 -0.3224 3.7035 0.4113 H 0 0 0 0 0 0 -0.6577 5.0247 4.6017 H 0 0 0 0 0 0 -0.1402 2.0242 8.3407 H 0 0 0 0 0 0 -2.1677 7.4598 6.6763 H 0 0 0 0 0 0 -2.5774 9.2232 4.9722 H 0 0 0 0 0 0 -0.7624 9.8794 3.3999 H 0 0 0 0 0 0 1.4575 8.7836 3.5353 H 0 0 0 0 0 0 2.2186 5.8115 4.8593 H 0 0 0 0 0 0 3.0225 7.3775 4.7033 H 0 0 0 0 0 0 2.6077 6.7583 6.3016 H 0 0 0 0 0 0 -1.8383 -0.7471 4.3335 H 0 0 0 0 0 0 -1.5834 0.4471 5.5040 H 0 0 0 0 0 0 -3.6389 -0.4137 2.8844 H 0 0 0 0 0 0 -3.7998 -1.2813 1.3517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 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 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00385170 > -76.4289 > 0.000157851 > 1 > ZINC00385170-263 $$$$ ZINC00386402 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.1408 -4.5196 -1.8739 C 0 0 0 0 0 0 0.7212 -4.2337 -0.4185 C 0 0 0 0 0 0 1.8049 -4.8271 0.5076 C 0 0 0 0 0 0 -0.6036 -4.9609 -0.1152 C 0 0 0 0 0 0 0.5311 -2.7180 -0.2257 C 0 0 0 0 0 0 -0.4292 -2.0321 -1.0070 C 0 0 0 0 0 0 -0.6353 -0.6478 -0.8549 C 0 0 0 0 0 0 0.1144 0.0779 0.0889 C 0 0 0 0 0 0 1.0799 -0.5875 0.8684 C 0 0 0 0 0 0 1.2844 -1.9725 0.7153 C 0 0 0 0 0 0 -0.0761 1.4279 0.2232 O 0 0 0 0 0 0 -0.8912 1.8715 1.2015 C 0 0 0 0 0 0 -1.5771 1.1653 2.0965 N 0 0 0 0 0 0 -2.2683 2.1270 2.8203 N 0 0 0 0 0 0 -2.0148 3.3296 2.3844 N 0 0 0 0 0 0 -1.1278 3.1797 1.3726 N 0 0 0 0 0 0 -0.5896 4.2276 0.5840 C 0 0 0 0 0 0 0.7671 4.2324 0.1848 C 0 0 0 0 0 0 1.2784 5.2925 -0.5907 C 0 0 0 0 0 0 0.4447 6.3715 -0.9645 C 0 0 0 0 0 0 -0.9092 6.3635 -0.5675 C 0 0 0 0 0 0 -1.4207 5.3055 0.2095 C 0 0 0 0 0 0 0.9651 7.4994 -1.8069 C 0 0 0 0 0 0 0.2553 8.0943 -2.6076 O 0 0 0 0 0 0 2.2205 7.8663 -1.5852 N 0 0 0 0 0 0 2.0668 -4.0006 -2.1243 H 0 0 0 0 0 0 1.3069 -5.5846 -2.0392 H 0 0 0 0 0 0 0.3848 -4.2001 -2.5909 H 0 0 0 0 0 0 1.5557 -4.6876 1.5603 H 0 0 0 0 0 0 1.9171 -5.9002 0.3486 H 0 0 0 0 0 0 2.7813 -4.3761 0.3268 H 0 0 0 0 0 0 -1.4058 -4.6525 -0.7853 H 0 0 0 0 0 0 -0.4990 -6.0413 -0.2185 H 0 0 0 0 0 0 -0.9366 -4.7597 0.9039 H 0 0 0 0 0 0 -1.0227 -2.5663 -1.7336 H 0 0 0 0 0 0 -1.3742 -0.1445 -1.4608 H 0 0 0 0 0 0 1.6612 -0.0377 1.5936 H 0 0 0 0 0 0 2.0288 -2.4395 1.3405 H 0 0 0 0 0 0 1.4263 3.4254 0.4703 H 0 0 0 0 0 0 2.3112 5.2626 -0.9055 H 0 0 0 0 0 0 -1.5588 7.1774 -0.8603 H 0 0 0 0 0 0 -2.4586 5.3193 0.5121 H 0 0 0 0 0 0 2.7606 7.4095 -0.8710 H 0 0 0 0 0 0 2.5809 8.6427 -2.1155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00386402 > -0.0417134 > 4.99279e-05 > 1 > ZINC00386402-264 $$$$ ZINC00386462 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.9064 -2.1261 0.5816 C 0 0 0 0 0 0 -9.5599 -2.1125 1.0314 O 0 0 0 0 0 0 -8.6348 -1.3965 0.3030 C 0 0 0 0 0 0 -8.9392 -0.6687 -0.8716 C 0 0 0 0 0 0 -7.9313 0.0364 -1.5551 C 0 0 0 0 0 0 -6.5978 0.0296 -1.0801 C 0 0 0 0 0 0 -6.2883 -0.6950 0.0916 C 0 0 0 0 0 0 -7.3076 -1.4020 0.7740 C 0 0 0 0 0 0 -4.9285 -0.6504 0.5004 N 0 0 0 0 0 0 -4.2982 -1.2119 1.5446 C 0 0 0 0 0 0 -4.8402 -1.9176 2.3915 O 0 0 0 0 0 0 -2.7988 -0.9378 1.6651 C 0 0 0 0 0 0 -2.0986 0.1213 0.3547 S 0 0 0 0 0 0 -0.3804 0.2750 0.7283 C 0 0 0 0 0 0 0.5127 1.0280 -0.0656 C 0 0 0 0 0 0 1.8508 1.0267 0.4030 C 0 0 0 0 0 0 2.5384 1.8075 -0.5033 N 0 0 0 0 0 0 3.5182 2.0337 -0.4936 H 0 0 0 0 0 0 1.6321 2.2100 -1.4103 C 0 0 0 0 0 0 0.3832 1.7865 -1.2242 N 0 0 0 0 0 0 2.3360 0.3950 1.4996 N 0 0 0 0 0 0 1.3683 -0.2698 2.1381 C 0 0 0 0 0 0 0.0733 -0.3657 1.8271 N 0 0 0 0 0 0 -5.5577 0.6969 -1.6967 O 0 0 0 0 0 0 -5.8347 1.4352 -2.8772 C 0 0 0 0 0 0 -10.9901 -2.5666 -0.4128 H 0 0 0 0 0 0 -11.5058 -2.7315 1.2613 H 0 0 0 0 0 0 -11.3332 -1.1223 0.5711 H 0 0 0 0 0 0 -9.9410 -0.6349 -1.2707 H 0 0 0 0 0 0 -8.2102 0.5769 -2.4458 H 0 0 0 0 0 0 -7.0995 -1.9637 1.6711 H 0 0 0 0 0 0 -4.3321 -0.0978 -0.1028 H 0 0 0 0 0 0 -2.2731 -1.8927 1.6653 H 0 0 0 0 0 0 -2.6105 -0.4724 2.6328 H 0 0 0 0 0 0 1.8945 2.8430 -2.2480 H 0 0 0 0 0 0 1.6750 -0.8025 3.0270 H 0 0 0 0 0 0 -4.9148 1.8976 -3.2352 H 0 0 0 0 0 0 -6.2099 0.7898 -3.6726 H 0 0 0 0 0 0 -6.5530 2.2341 -2.6887 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 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 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00386462 > -59.4935 > 8.72552e-05 > 1 > ZINC00386462-265 $$$$ ZINC00386462 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.8477 -2.3311 0.5931 C 0 0 0 0 0 0 -9.5155 -2.2341 1.0743 O 0 0 0 0 0 0 -8.6106 -1.4909 0.3482 C 0 0 0 0 0 0 -8.9220 -0.8120 -0.8533 C 0 0 0 0 0 0 -7.9350 -0.0728 -1.5312 C 0 0 0 0 0 0 -6.6152 0.0039 -1.0244 C 0 0 0 0 0 0 -6.2983 -0.6740 0.1734 C 0 0 0 0 0 0 -7.2973 -1.4141 0.8508 C 0 0 0 0 0 0 -4.9544 -0.5461 0.6162 N 0 0 0 0 0 0 -4.3159 -1.0790 1.6706 C 0 0 0 0 0 0 -4.8334 -1.8239 2.4985 O 0 0 0 0 0 0 -2.8433 -0.7043 1.8337 C 0 0 0 0 0 0 -2.0622 0.0081 0.3464 S 0 0 0 0 0 0 -0.3895 0.3216 0.8035 C 0 0 0 0 0 0 0.5618 0.7492 -0.1201 C 0 0 0 0 0 0 1.8761 0.9761 0.3590 C 0 0 0 0 0 0 2.7041 1.3957 -0.6737 N 0 0 0 0 0 0 -0.1421 0.9888 -2.1489 H 0 0 0 0 0 0 1.8768 1.4048 -1.7175 C 0 0 0 0 0 0 0.6066 1.0395 -1.4737 N 0 0 0 0 0 0 2.2304 0.8012 1.6300 N 0 0 0 0 0 0 1.2266 0.3898 2.4113 C 0 0 0 0 0 0 -0.0458 0.1421 2.0861 N 0 0 0 0 0 0 -5.5968 0.7107 -1.6346 O 0 0 0 0 0 0 -5.8935 1.4216 -2.8276 C 0 0 0 0 0 0 -10.8831 -2.8025 -0.3900 H 0 0 0 0 0 0 -11.4317 -2.9487 1.2753 H 0 0 0 0 0 0 -11.3260 -1.3521 0.5437 H 0 0 0 0 0 0 -9.9138 -0.8417 -1.2770 H 0 0 0 0 0 0 -8.2206 0.4280 -2.4427 H 0 0 0 0 0 0 -7.0851 -1.9387 1.7691 H 0 0 0 0 0 0 -4.3759 0.0295 0.0195 H 0 0 0 0 0 0 -2.2876 -1.5949 2.1288 H 0 0 0 0 0 0 -2.7590 0.0068 2.6556 H 0 0 0 0 0 0 2.2179 1.6915 -2.7038 H 0 0 0 0 0 0 1.4796 0.2374 3.4507 H 0 0 0 0 0 0 -4.9953 1.9321 -3.1748 H 0 0 0 0 0 0 -6.2175 0.7487 -3.6227 H 0 0 0 0 0 0 -6.6591 2.1804 -2.6601 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 24 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00386462 > -86.1101 > 0.000126326 > 1 > ZINC00386462-266 $$$$ ZINC00389256 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4598 1.7220 2.0969 C 0 0 0 0 0 0 -1.9076 1.2540 0.8295 N 0 0 0 0 0 0 -2.8549 0.4940 0.0175 C 0 0 0 0 0 0 -0.7744 1.7976 0.3178 C 0 0 0 0 0 0 0.1749 1.0291 -0.4075 C 0 0 0 0 0 0 1.3046 1.5698 -0.9108 N 0 0 0 0 0 0 1.5084 2.8886 -0.6855 C 0 0 0 0 0 0 2.6714 3.5099 -1.1834 C 0 0 0 0 0 0 2.9175 4.8776 -0.9576 C 0 0 0 0 0 0 1.9927 5.6416 -0.2237 C 0 0 0 0 0 0 0.8264 5.0340 0.2796 C 0 0 0 0 0 0 0.5662 3.6659 0.0609 C 0 0 0 0 0 0 -0.5647 3.1097 0.5574 N 0 0 0 0 0 0 -0.0039 -0.2893 -0.5285 N 0 0 0 0 0 0 0.9396 -1.4911 0.2383 S 0 0 0 0 0 0 -0.0476 -2.4141 0.8169 O 0 0 0 0 0 0 1.9214 -1.9423 -0.7584 O 0 0 0 0 0 0 1.7636 -0.6032 1.5601 C 0 0 0 0 0 0 3.0729 -0.1217 1.3714 C 0 0 0 0 0 0 3.6965 0.6204 2.3938 C 0 0 0 0 0 0 3.0083 0.8758 3.5979 C 0 0 0 0 0 0 1.6969 0.3907 3.7820 C 0 0 0 0 0 0 1.0716 -0.3507 2.7601 C 0 0 0 0 0 0 3.5994 1.5840 4.5665 N 0 0 0 0 0 0 -3.0321 2.6389 1.9478 H 0 0 0 0 0 0 -3.1171 0.9749 2.5435 H 0 0 0 0 0 0 -1.6632 1.9350 2.8115 H 0 0 0 0 0 0 -2.6194 0.5611 -1.0462 H 0 0 0 0 0 0 -2.8560 -0.5583 0.3066 H 0 0 0 0 0 0 -3.8688 0.8768 0.1456 H 0 0 0 0 0 0 3.3786 2.9190 -1.7463 H 0 0 0 0 0 0 3.8151 5.3387 -1.3478 H 0 0 0 0 0 0 2.1762 6.6931 -0.0466 H 0 0 0 0 0 0 0.1142 5.6176 0.8431 H 0 0 0 0 0 0 -0.9550 -0.4609 -0.2414 H 0 0 0 0 0 0 3.5810 -0.3115 0.4369 H 0 0 0 0 0 0 4.6988 0.9928 2.2395 H 0 0 0 0 0 0 1.1601 0.5848 4.6991 H 0 0 0 0 0 0 0.0638 -0.7193 2.8839 H 0 0 0 0 0 0 3.1715 1.6936 5.4748 H 0 0 0 0 0 0 4.5697 1.8570 4.4992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00389256 > -5.13225 > 0.000213502 > 1 > ZINC00389256-267 $$$$ ZINC00396454 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.4529 4.6201 1.7459 C 0 0 0 0 0 0 0.1820 3.9232 0.3972 C 0 0 0 0 0 0 1.3412 2.9422 0.0968 C 0 0 0 0 0 0 0.1264 4.9886 -0.7162 C 0 0 0 0 0 0 -1.1959 3.2199 0.4735 C 0 0 0 0 0 0 -2.1961 3.8920 0.7176 O 0 0 0 0 0 0 -1.2225 1.8895 0.2794 N 0 0 0 0 0 0 -2.3270 0.9937 0.2939 C 0 0 0 0 0 0 -2.0433 -0.3778 0.4726 C 0 0 0 0 0 0 -3.0822 -1.3277 0.4846 C 0 0 0 0 0 0 -4.4159 -0.9102 0.3118 C 0 0 0 0 0 0 -4.7102 0.4507 0.1158 C 0 0 0 0 0 0 -3.6712 1.4015 0.1018 C 0 0 0 0 0 0 -6.0140 0.8315 -0.0501 O 0 0 0 0 0 0 -5.4415 -1.7686 0.3242 N 0 0 0 0 0 0 -5.8087 -2.9060 1.5536 S 0 0 0 0 0 0 -7.2060 -3.2924 1.3125 O 0 0 0 0 0 0 -4.7188 -3.8935 1.5332 O 0 0 0 0 0 0 -5.7108 -1.9223 3.0473 C 0 0 0 0 0 0 -4.5186 -1.9046 3.7976 C 0 0 0 0 0 0 -4.4369 -1.1075 4.9574 C 0 0 0 0 0 0 -5.5450 -0.3332 5.3585 C 0 0 0 0 0 0 -6.7356 -0.3531 4.6031 C 0 0 0 0 0 0 -6.8195 -1.1490 3.4427 C 0 0 0 0 0 0 0.4828 3.9030 2.5672 H 0 0 0 0 0 0 1.4051 5.1511 1.7374 H 0 0 0 0 0 0 -0.3224 5.3509 1.9829 H 0 0 0 0 0 0 1.2100 2.4377 -0.8618 H 0 0 0 0 0 0 2.2932 3.4720 0.0457 H 0 0 0 0 0 0 1.4448 2.1831 0.8735 H 0 0 0 0 0 0 -0.6572 5.7249 -0.5283 H 0 0 0 0 0 0 1.0678 5.5325 -0.7964 H 0 0 0 0 0 0 -0.0783 4.5394 -1.6889 H 0 0 0 0 0 0 -0.3134 1.4738 0.1563 H 0 0 0 0 0 0 -1.0269 -0.7178 0.6073 H 0 0 0 0 0 0 -2.8517 -2.3748 0.6203 H 0 0 0 0 0 0 -3.9173 2.4389 -0.0627 H 0 0 0 0 0 0 -6.1111 1.7663 -0.1584 H 0 0 0 0 0 0 -6.2754 -1.2722 0.0397 H 0 0 0 0 0 0 -3.6766 -2.5004 3.4759 H 0 0 0 0 0 0 -3.5256 -1.0899 5.5378 H 0 0 0 0 0 0 -5.4817 0.2780 6.2480 H 0 0 0 0 0 0 -7.5832 0.2418 4.9123 H 0 0 0 0 0 0 -7.7239 -1.1721 2.8518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00396454 > -28.0861 > 0.000100001 > 1 > ZINC00396454-268 $$$$ ZINC00405969 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.9237 -3.5345 -0.4458 C 0 0 0 0 0 0 -3.5621 -2.8141 -0.4970 C 0 0 1 0 0 0 -2.9645 -3.3283 -1.2541 H 0 0 0 0 0 0 -3.7230 -1.3573 -1.0206 C 0 0 0 0 0 0 -2.4142 -0.5646 -1.0887 C 0 0 0 0 0 0 -1.5583 -0.8848 -1.9087 O 0 0 0 0 0 0 -2.2881 0.4274 -0.1909 N 0 0 0 0 0 0 -1.1823 1.2869 0.0473 C 0 0 0 0 0 0 -0.1910 1.5739 -0.9217 C 0 0 0 0 0 0 0.8698 2.4476 -0.6133 C 0 0 0 0 0 0 0.9489 3.0475 0.6577 C 0 0 0 0 0 0 -0.0402 2.7754 1.6224 C 0 0 0 0 0 0 -1.1019 1.9029 1.3150 C 0 0 0 0 0 0 0.0207 3.3519 2.8569 O 0 0 0 0 0 0 -2.8556 -2.9540 0.8012 N 0 0 0 0 0 0 -3.0426 -2.1737 1.9014 C 0 0 0 0 0 0 -3.7824 -1.1954 2.0277 O 0 0 0 0 0 0 -2.1393 -2.6916 2.9559 C 0 0 0 0 0 0 -1.9274 -2.2470 4.2715 C 0 0 0 0 0 0 -0.9778 -2.9605 5.0427 C 0 0 0 0 0 0 -0.2812 -4.0710 4.4942 C 0 0 0 0 0 0 -0.5189 -4.4907 3.1626 C 0 0 0 0 0 0 -1.4662 -3.7605 2.4261 C 0 0 0 0 0 0 -1.9374 -3.9329 1.0303 C 0 0 0 0 0 0 -1.5607 -4.8222 0.2678 O 0 0 0 0 0 0 -5.4171 -3.5090 -1.4183 H 0 0 0 0 0 0 -4.8078 -4.5841 -0.1719 H 0 0 0 0 0 0 -5.5971 -3.0722 0.2773 H 0 0 0 0 0 0 -4.4618 -0.8116 -0.4325 H 0 0 0 0 0 0 -4.1291 -1.3862 -2.0326 H 0 0 0 0 0 0 -3.0464 0.4981 0.4736 H 0 0 0 0 0 0 -0.2283 1.1386 -1.9097 H 0 0 0 0 0 0 1.6236 2.6575 -1.3579 H 0 0 0 0 0 0 1.7694 3.7145 0.8777 H 0 0 0 0 0 0 -1.8510 1.7051 2.0682 H 0 0 0 0 0 0 0.7667 3.9194 2.9753 H 0 0 0 0 0 0 -2.4652 -1.3982 4.6705 H 0 0 0 0 0 0 -0.7791 -2.6556 6.0605 H 0 0 0 0 0 0 0.4404 -4.6009 5.0998 H 0 0 0 0 0 0 0.0024 -5.3312 2.7257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC00405969 > 2_S_15_4_1_3 > 45.9394 > 0.000165037 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC00405969-269 $$$$ ZINC00405998 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.2218 -3.6663 1.2891 C 0 0 0 0 0 0 -1.8610 -2.9407 1.2522 C 0 0 0 0 0 0 -1.0534 -3.3511 2.5015 C 0 0 0 0 0 0 -1.0648 -3.1981 -0.0700 C 0 0 1 0 0 0 -0.9073 -4.2778 -0.1167 H 0 0 0 0 0 0 -1.8361 -2.7957 -1.3433 C 0 0 0 0 0 0 -1.7340 -1.6506 -1.7797 O 0 0 0 0 0 0 -2.5618 -3.7654 -1.9257 N 0 0 0 0 0 0 -3.3840 -3.7005 -3.0846 C 0 0 0 0 0 0 -3.7088 -4.9209 -3.7155 C 0 0 0 0 0 0 -4.5349 -4.9378 -4.8560 C 0 0 0 0 0 0 -5.0500 -3.7343 -5.3722 C 0 0 0 0 0 0 -4.7424 -2.5132 -4.7460 C 0 0 0 0 0 0 -3.9173 -2.4940 -3.6032 C 0 0 0 0 0 0 -5.2510 -1.3532 -5.2513 O 0 0 0 0 0 0 0.2671 -2.5525 -0.1200 N 0 0 0 0 0 0 0.5929 -1.3000 0.3079 C 0 0 0 0 0 0 -0.0894 -0.4861 0.9289 O 0 0 0 0 0 0 1.9994 -1.0648 -0.1024 C 0 0 0 0 0 0 2.8336 0.0457 0.1078 C 0 0 0 0 0 0 4.1468 -0.0308 -0.4171 C 0 0 0 0 0 0 4.5827 -1.1849 -1.1222 C 0 0 0 0 0 0 3.7144 -2.2867 -1.3169 C 0 0 0 0 0 0 2.4203 -2.1767 -0.7817 C 0 0 0 0 0 0 1.2848 -3.1279 -0.8094 C 0 0 0 0 0 0 1.2969 -4.2282 -1.3633 O 0 0 0 0 0 0 -3.1073 -4.7438 1.1679 H 0 0 0 0 0 0 -3.7293 -3.4960 2.2395 H 0 0 0 0 0 0 -3.8982 -3.3079 0.5124 H 0 0 0 0 0 0 -2.0917 -1.8774 1.3310 H 0 0 0 0 0 0 -0.1313 -2.7813 2.6075 H 0 0 0 0 0 0 -1.6279 -3.1791 3.4124 H 0 0 0 0 0 0 -0.7880 -4.4084 2.4750 H 0 0 0 0 0 0 -2.4737 -4.6762 -1.5047 H 0 0 0 0 0 0 -3.3221 -5.8560 -3.3369 H 0 0 0 0 0 0 -4.7742 -5.8743 -5.3379 H 0 0 0 0 0 0 -5.6831 -3.7464 -6.2478 H 0 0 0 0 0 0 -3.7084 -1.5477 -3.1286 H 0 0 0 0 0 0 -4.9483 -0.5822 -4.7956 H 0 0 0 0 0 0 2.4810 0.9159 0.6441 H 0 0 0 0 0 0 4.8245 0.8002 -0.2817 H 0 0 0 0 0 0 5.5883 -1.2214 -1.5166 H 0 0 0 0 0 0 4.0257 -3.1724 -1.8531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00405998 > 4_S_16_6_2_5 > 12.0749 > 0.000101613 > 1 > 4_S_16_6_2_5 > 4_S_16_6_2_5 > ZINC00405998-270 $$$$ ZINC00405999 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2176 9.4457 1.9293 C 0 0 0 0 0 0 0.3315 7.9076 1.8783 C 0 0 0 0 0 0 -1.0884 7.3091 1.9525 C 0 0 0 0 0 0 1.1370 7.4215 0.6279 C 0 0 2 0 0 0 0.5576 7.7403 -0.2412 H 0 0 0 0 0 0 1.2783 5.8882 0.5426 C 0 0 0 0 0 0 2.2342 5.3347 1.0829 O 0 0 0 0 0 0 0.3356 5.2467 -0.1686 N 0 0 0 0 0 0 0.1854 3.8533 -0.4122 C 0 0 0 0 0 0 -0.6292 3.4717 -1.5001 C 0 0 0 0 0 0 -0.8412 2.1101 -1.7908 C 0 0 0 0 0 0 -0.2459 1.1169 -0.9912 C 0 0 0 0 0 0 0.5589 1.4845 0.1020 C 0 0 0 0 0 0 0.7709 2.8467 0.3959 C 0 0 0 0 0 0 1.1268 0.5140 0.8735 O 0 0 0 0 0 0 2.4892 8.0122 0.5012 N 0 0 0 0 0 0 3.3906 8.2303 1.5000 C 0 0 0 0 0 0 3.2514 8.1087 2.7164 O 0 0 0 0 0 0 4.6428 8.6870 0.8480 C 0 0 0 0 0 0 5.8716 9.0718 1.4097 C 0 0 0 0 0 0 6.8937 9.4609 0.5098 C 0 0 0 0 0 0 6.6691 9.4549 -0.8933 C 0 0 0 0 0 0 5.4177 9.0597 -1.4258 C 0 0 0 0 0 0 4.4272 8.6818 -0.5042 C 0 0 0 0 0 0 3.0363 8.2212 -0.7232 C 0 0 0 0 0 0 2.5066 8.0686 -1.8249 O 0 0 0 0 0 0 -0.2794 9.8383 1.0417 H 0 0 0 0 0 0 -0.3586 9.7666 2.7978 H 0 0 0 0 0 0 1.1885 9.9332 2.0073 H 0 0 0 0 0 0 0.8395 7.5744 2.7843 H 0 0 0 0 0 0 -1.0702 6.2250 2.0689 H 0 0 0 0 0 0 -1.6323 7.7003 2.8132 H 0 0 0 0 0 0 -1.6719 7.5447 1.0621 H 0 0 0 0 0 0 -0.3321 5.8438 -0.6292 H 0 0 0 0 0 0 -1.0937 4.2182 -2.1280 H 0 0 0 0 0 0 -1.4601 1.8248 -2.6286 H 0 0 0 0 0 0 -0.4073 0.0719 -1.2142 H 0 0 0 0 0 0 1.3777 3.1060 1.2497 H 0 0 0 0 0 0 1.6900 0.8565 1.5510 H 0 0 0 0 0 0 6.0229 9.0658 2.4803 H 0 0 0 0 0 0 7.8570 9.7635 0.8954 H 0 0 0 0 0 0 7.4638 9.7532 -1.5624 H 0 0 0 0 0 0 5.2278 9.0453 -2.4900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC00405999 > 4_R_16_6_2_5 > 12.0749 > 0.000108542 > 1 > 4_R_16_6_2_5 > 4_R_16_6_2_5 > ZINC00405999-271 $$$$ ZINC00406639 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.1101 -1.1694 -0.8916 C 0 0 0 0 0 0 2.3708 -0.4281 -0.4793 C 0 0 0 0 0 0 3.6141 -1.0876 -0.5627 C 0 0 0 0 0 0 4.7961 -0.4217 -0.1943 C 0 0 0 0 0 0 4.7401 0.9041 0.2706 C 0 0 0 0 0 0 3.5049 1.5779 0.3665 C 0 0 0 0 0 0 2.3133 0.9155 -0.0327 C 0 0 0 0 0 0 1.0425 1.5340 0.0709 N 0 0 0 0 0 0 0.6015 2.5833 -0.6403 C 0 0 0 0 0 0 1.3090 3.2479 -1.3935 O 0 0 0 0 0 0 -0.8656 2.9654 -0.4578 C 0 0 0 0 0 0 -1.9305 1.6089 0.1450 S 0 0 0 0 0 0 -3.4656 2.4633 0.1693 C 0 0 0 0 0 0 -4.6100 1.8393 0.4536 N 0 0 0 0 0 0 -4.7254 0.8598 0.6715 H 0 0 0 0 0 0 -5.6326 2.7230 0.4076 N 0 0 0 0 0 0 -4.9927 3.8472 0.0876 C 0 0 0 0 0 0 -3.6383 3.7565 -0.0740 N 0 0 0 0 0 0 -5.7068 5.1319 -0.0836 C 0 0 0 0 0 0 -5.0180 6.3112 -0.4344 C 0 0 0 0 0 0 -5.7345 7.5066 -0.5862 C 0 0 0 0 0 0 -7.0654 7.5921 -0.4120 N 0 0 0 0 0 0 -7.7306 6.4721 -0.0776 C 0 0 0 0 0 0 -7.1018 5.2312 0.0963 C 0 0 0 0 0 0 3.4947 2.9961 0.9126 C 0 0 0 0 0 0 0.5925 -0.6253 -1.6824 H 0 0 0 0 0 0 1.3387 -2.1667 -1.2679 H 0 0 0 0 0 0 0.4347 -1.2761 -0.0429 H 0 0 0 0 0 0 3.6700 -2.1076 -0.9138 H 0 0 0 0 0 0 5.7471 -0.9295 -0.2638 H 0 0 0 0 0 0 5.6543 1.4020 0.5593 H 0 0 0 0 0 0 0.3242 1.0194 0.5567 H 0 0 0 0 0 0 -0.9149 3.8033 0.2381 H 0 0 0 0 0 0 -1.2500 3.3220 -1.4143 H 0 0 0 0 0 0 -3.9487 6.2969 -0.5862 H 0 0 0 0 0 0 -5.2252 8.4204 -0.8547 H 0 0 0 0 0 0 -8.7981 6.5689 0.0557 H 0 0 0 0 0 0 -7.6826 4.3612 0.3653 H 0 0 0 0 0 0 2.6366 3.1626 1.5631 H 0 0 0 0 0 0 4.3932 3.2006 1.4946 H 0 0 0 0 0 0 3.4542 3.7140 0.0932 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00406639 > -60.9537 > 7.15955e-05 > 1 > ZINC00406639-272 $$$$ ZINC00408342 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.3892 7.5446 1.4133 C 0 0 0 0 0 0 2.2677 8.2776 0.6730 C 0 0 0 0 0 0 1.1702 7.5080 0.1952 C 0 0 0 0 0 0 0.1805 8.2690 -0.4450 N 0 0 0 0 0 0 -1.0066 7.9416 -1.0370 C 0 0 0 0 0 0 -1.5943 9.0373 -1.5042 N 0 0 0 0 0 0 -0.7763 10.1217 -1.2202 N 0 0 0 0 0 0 0.3034 9.6639 -0.5805 C 0 0 0 0 0 0 1.3514 10.3852 -0.1345 N 0 0 0 0 0 0 2.3229 9.6865 0.4825 C 0 0 0 0 0 0 3.4966 10.5117 0.9141 C 0 0 0 0 0 0 4.6617 10.1089 0.9332 O 0 0 0 0 0 0 3.1416 11.7516 1.3064 O 0 0 0 0 0 0 4.1403 12.6625 1.7278 C 0 0 0 0 0 0 -1.5147 6.6610 -1.1333 N 0 0 0 0 0 0 1.0394 6.0485 0.3320 C 0 0 0 0 0 0 1.6559 5.1856 -0.5978 C 0 0 0 0 0 0 1.5277 3.7887 -0.4748 C 0 0 0 0 0 0 0.7784 3.2395 0.5845 C 0 0 0 0 0 0 0.6427 1.8420 0.7136 C 0 0 0 0 0 0 -0.1099 1.3011 1.7744 C 0 0 0 0 0 0 -0.7285 2.1549 2.7082 C 0 0 0 0 0 0 -0.5957 3.5517 2.5839 C 0 0 0 0 0 0 0.1570 4.0982 1.5241 C 0 0 0 0 0 0 0.2927 5.4950 1.3932 C 0 0 0 0 0 0 4.2683 7.4565 0.7740 H 0 0 0 0 0 0 3.6747 8.0768 2.3210 H 0 0 0 0 0 0 3.1135 6.5397 1.7299 H 0 0 0 0 0 0 3.6834 13.6130 2.0027 H 0 0 0 0 0 0 4.6769 12.2777 2.5959 H 0 0 0 0 0 0 4.8586 12.8483 0.9281 H 0 0 0 0 0 0 -1.0247 5.8595 -0.7638 H 0 0 0 0 0 0 -2.3991 6.5059 -1.5920 H 0 0 0 0 0 0 2.2287 5.5994 -1.4156 H 0 0 0 0 0 0 2.0051 3.1429 -1.1976 H 0 0 0 0 0 0 1.1130 1.1793 0.0017 H 0 0 0 0 0 0 -0.2131 0.2299 1.8713 H 0 0 0 0 0 0 -1.3062 1.7382 3.5208 H 0 0 0 0 0 0 -1.0749 4.1984 3.3047 H 0 0 0 0 0 0 -0.1837 6.1533 2.1058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 8 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 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 M END > ZINC00408342 > 4.04217 > 6.18057e-05 > 1 > ZINC00408342-273 $$$$ ZINC00414317 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.6294 -1.0255 -3.3784 C 0 0 0 0 0 0 -0.5342 -0.3258 -4.1933 C 0 0 0 0 0 0 -0.9015 1.1091 -4.5492 C 0 0 0 0 0 0 -1.4427 1.3698 -5.8263 C 0 0 0 0 0 0 -1.7914 2.6797 -6.2017 C 0 0 0 0 0 0 -1.6054 3.7394 -5.2971 C 0 0 0 0 0 0 -1.0711 3.4905 -4.0193 C 0 0 0 0 0 0 -0.7075 2.1769 -3.6343 C 0 0 0 0 0 0 -0.1939 1.8686 -2.3447 N 0 0 0 0 0 0 0.3743 2.6583 -1.4180 C 0 0 0 0 0 0 0.5561 3.8667 -1.5433 O 0 0 0 0 0 0 0.8268 1.9737 -0.1283 C 0 0 0 0 0 0 0.6696 0.1512 -0.1261 S 0 0 0 0 0 0 1.2836 -0.1896 1.4861 C 0 0 0 0 0 0 1.3772 -1.4724 1.9610 N 0 0 0 0 0 0 1.1406 -2.3481 1.5252 H 0 0 0 0 0 0 1.8882 -1.3737 3.2334 C 0 0 0 0 0 0 2.0731 0.0177 3.4425 C 0 0 0 0 0 0 1.6810 0.7355 2.3198 N 0 0 0 0 0 0 2.5999 0.3688 4.7073 C 0 0 0 0 0 0 2.8786 -0.6104 5.5927 N 0 0 0 0 0 0 2.6524 -1.8873 5.2586 C 0 0 0 0 0 0 2.1629 -2.3750 4.1127 N 0 0 0 0 0 0 2.8372 1.6312 5.0716 N 0 0 0 0 0 0 -1.3454 -2.0518 -3.1450 H 0 0 0 0 0 0 -1.8211 -0.5114 -2.4365 H 0 0 0 0 0 0 -2.5673 -1.0585 -3.9339 H 0 0 0 0 0 0 -0.3540 -0.8864 -5.1115 H 0 0 0 0 0 0 0.4136 -0.3442 -3.6540 H 0 0 0 0 0 0 -1.5937 0.5623 -6.5279 H 0 0 0 0 0 0 -2.2040 2.8712 -7.1818 H 0 0 0 0 0 0 -1.8765 4.7464 -5.5788 H 0 0 0 0 0 0 -0.9586 4.3266 -3.3459 H 0 0 0 0 0 0 -0.2046 0.8916 -2.0917 H 0 0 0 0 0 0 1.8683 2.2430 0.0507 H 0 0 0 0 0 0 0.2430 2.3861 0.6951 H 0 0 0 0 0 0 2.8985 -2.6198 6.0158 H 0 0 0 0 0 0 2.6348 2.3732 4.4181 H 0 0 0 0 0 0 3.2141 1.8190 5.9865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00414317 > -50.9101 > 6.75643e-05 > 1 > ZINC00414317-274 $$$$ ZINC00414335 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -1.0313 -2.1650 -0.0148 C 0 0 0 0 0 0 0.2541 -2.7292 0.1410 C 0 0 0 0 0 0 1.4024 -1.9086 0.1880 C 0 0 0 0 0 0 1.2468 -0.5061 0.0678 C 0 0 0 0 0 0 -0.0314 0.0342 -0.0716 C 0 0 0 0 0 0 -1.1841 -0.7681 -0.1194 C 0 0 0 0 0 0 0.0052 1.5316 -0.1488 C 0 0 0 0 0 0 1.5030 1.8500 0.0240 C 0 0 0 0 0 0 2.2004 0.5547 0.0886 N 0 0 0 0 0 0 3.5576 0.5245 0.1223 C 0 0 0 0 0 0 4.2091 1.5690 0.1944 O 0 0 0 0 0 0 4.3143 -0.8048 0.0628 C 0 0 0 0 0 0 6.1220 -0.6622 -0.1310 S 0 0 0 0 0 0 6.5465 -2.3661 -0.1221 C 0 0 0 0 0 0 7.8509 -2.7781 -0.2076 N 0 0 0 0 0 0 8.6962 -2.2362 -0.2808 H 0 0 0 0 0 0 7.8233 -4.1517 -0.1751 C 0 0 0 0 0 0 6.4472 -4.4831 -0.0685 C 0 0 0 0 0 0 5.6682 -3.3328 -0.0371 N 0 0 0 0 0 0 6.1674 -5.8688 -0.0185 C 0 0 0 0 0 0 7.1919 -6.7448 -0.0730 N 0 0 0 0 0 0 8.4466 -6.2878 -0.1732 C 0 0 0 0 0 0 8.8696 -5.0199 -0.2315 N 0 0 0 0 0 0 4.9293 -6.3590 0.0805 N 0 0 0 0 0 0 -1.9011 -2.8053 -0.0474 H 0 0 0 0 0 0 0.3578 -3.8010 0.2296 H 0 0 0 0 0 0 2.3514 -2.3969 0.3242 H 0 0 0 0 0 0 -2.1641 -0.3266 -0.2301 H 0 0 0 0 0 0 -0.3707 1.8679 -1.1157 H 0 0 0 0 0 0 -0.6009 1.9768 0.6409 H 0 0 0 0 0 0 1.8731 2.4545 -0.8060 H 0 0 0 0 0 0 1.6777 2.4061 0.9465 H 0 0 0 0 0 0 4.1213 -1.3489 0.9867 H 0 0 0 0 0 0 3.9412 -1.3808 -0.7834 H 0 0 0 0 0 0 9.2193 -7.0441 -0.2123 H 0 0 0 0 0 0 4.1525 -5.7171 0.1178 H 0 0 0 0 0 0 4.7965 -7.3570 0.1111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC00414335 > -13.3674 > 0.000152801 > 1 > ZINC00414335-275 $$$$ ZINC00414336 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.1986 -1.0843 -2.9249 C 0 0 0 0 0 0 2.8728 -0.5614 -1.6633 C 0 0 0 0 0 0 1.6483 0.1043 -1.4708 C 0 0 0 0 0 0 0.7122 0.2497 -2.5300 C 0 0 0 0 0 0 1.0709 -0.2632 -3.8094 C 0 0 0 0 0 0 2.3010 -0.9287 -3.9944 C 0 0 0 0 0 0 0.1697 -0.0969 -5.0197 C 0 0 0 0 0 0 -1.2376 0.3723 -4.6556 C 0 0 0 0 0 0 -1.1990 1.4529 -3.5702 C 0 0 0 0 0 0 -0.5432 0.9448 -2.3498 N 0 0 0 0 0 0 -1.1719 1.0509 -1.1423 C 0 0 0 0 0 0 -0.9489 0.2910 -0.1982 O 0 0 0 0 0 0 -2.2404 2.1371 -0.9446 C 0 0 0 0 0 0 -2.4712 2.6635 0.7854 S 0 0 0 0 0 0 -3.8060 3.7840 0.5729 C 0 0 0 0 0 0 -4.4366 4.3559 1.6469 N 0 0 0 0 0 0 -4.2662 4.2414 2.6326 H 0 0 0 0 0 0 -5.4149 5.1706 1.1294 C 0 0 0 0 0 0 -5.2977 5.0268 -0.2779 C 0 0 0 0 0 0 -4.2716 4.1450 -0.5957 N 0 0 0 0 0 0 -6.2192 5.7867 -1.0357 C 0 0 0 0 0 0 -7.1117 6.5653 -0.3899 N 0 0 0 0 0 0 -7.1075 6.6036 0.9487 C 0 0 0 0 0 0 -6.3071 5.9502 1.7984 N 0 0 0 0 0 0 -6.2514 5.7730 -2.3706 N 0 0 0 0 0 0 4.1387 -1.5953 -3.0739 H 0 0 0 0 0 0 3.5624 -0.6675 -0.8386 H 0 0 0 0 0 0 1.4502 0.5032 -0.4869 H 0 0 0 0 0 0 2.5651 -1.3196 -4.9664 H 0 0 0 0 0 0 0.1191 -1.0341 -5.5758 H 0 0 0 0 0 0 0.6383 0.6345 -5.6793 H 0 0 0 0 0 0 -1.8102 -0.4775 -4.2804 H 0 0 0 0 0 0 -1.7584 0.7267 -5.5457 H 0 0 0 0 0 0 -2.2258 1.7837 -3.4216 H 0 0 0 0 0 0 -0.6431 2.3222 -3.9243 H 0 0 0 0 0 0 -1.9740 3.0240 -1.5198 H 0 0 0 0 0 0 -3.1900 1.7567 -1.3212 H 0 0 0 0 0 0 -7.8493 7.2480 1.4017 H 0 0 0 0 0 0 -5.5895 5.1976 -2.8682 H 0 0 0 0 0 0 -6.9332 6.3372 -2.8516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 24 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00414336 > -11.6853 > 6.99032e-05 > 1 > ZINC00414336-276 $$$$ ZINC00414337 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 6.3490 6.7467 1.3727 C 0 0 0 0 0 0 6.2990 5.9412 0.0590 C 0 0 1 0 0 0 5.8140 6.5471 -0.7093 H 0 0 0 0 0 0 7.7165 5.5570 -0.4274 C 0 0 0 0 0 0 7.7425 4.0682 -0.2531 C 0 0 0 0 0 0 8.8579 3.2302 -0.4215 C 0 0 0 0 0 0 8.7029 1.8527 -0.1656 C 0 0 0 0 0 0 7.4566 1.3450 0.2644 C 0 0 0 0 0 0 6.3468 2.2026 0.4298 C 0 0 0 0 0 0 6.4988 3.5798 0.1402 C 0 0 0 0 0 0 5.5744 4.6618 0.2261 N 0 0 0 0 0 0 4.2141 4.6305 0.2375 C 0 0 0 0 0 0 3.5530 5.6704 0.2817 O 0 0 0 0 0 0 3.4614 3.2985 0.1545 C 0 0 0 0 0 0 1.6847 3.4366 -0.2329 S 0 0 0 0 0 0 1.2462 1.7371 -0.1797 C 0 0 0 0 0 0 -0.0488 1.3272 -0.3627 N 0 0 0 0 0 0 -0.8793 1.8687 -0.5377 H 0 0 0 0 0 0 -0.0362 -0.0434 -0.2621 C 0 0 0 0 0 0 1.3218 -0.3752 -0.0165 C 0 0 0 0 0 0 2.1047 0.7718 0.0305 N 0 0 0 0 0 0 1.5842 -1.7581 0.1239 C 0 0 0 0 0 0 0.5612 -2.6313 0.0194 N 0 0 0 0 0 0 -0.6756 -2.1742 -0.2147 C 0 0 0 0 0 0 -1.0807 -0.9088 -0.3711 N 0 0 0 0 0 0 2.8044 -2.2481 0.3561 N 0 0 0 0 0 0 6.8170 6.1719 2.1727 H 0 0 0 0 0 0 6.9187 7.6673 1.2455 H 0 0 0 0 0 0 5.3503 7.0292 1.7074 H 0 0 0 0 0 0 8.5106 6.0331 0.1490 H 0 0 0 0 0 0 7.8567 5.8030 -1.4807 H 0 0 0 0 0 0 9.8128 3.6309 -0.7300 H 0 0 0 0 0 0 9.5448 1.1858 -0.2842 H 0 0 0 0 0 0 7.3555 0.2907 0.4774 H 0 0 0 0 0 0 5.4283 1.7718 0.7905 H 0 0 0 0 0 0 3.5541 2.7954 1.1162 H 0 0 0 0 0 0 3.9130 2.6806 -0.6210 H 0 0 0 0 0 0 -1.4482 -2.9281 -0.2870 H 0 0 0 0 0 0 2.9258 -3.2440 0.4453 H 0 0 0 0 0 0 3.5805 -1.6082 0.4282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00414337 > 2_S_11_4_1_3 > -8.70478 > 5.54994e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC00414337-277 $$$$ ZINC00414338 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.1859 1.5851 0.2498 C 0 0 0 0 0 0 0.0541 0.0852 -0.0819 C 0 0 2 0 0 0 -0.9947 -0.1411 -0.2860 H 0 0 0 0 0 0 0.5386 -0.8016 1.0894 C 0 0 0 0 0 0 1.7818 -1.4359 0.5423 C 0 0 0 0 0 0 2.6919 -2.2342 1.2560 C 0 0 0 0 0 0 3.8367 -2.7068 0.5827 C 0 0 0 0 0 0 4.0580 -2.3646 -0.7701 C 0 0 0 0 0 0 3.1332 -1.5598 -1.4710 C 0 0 0 0 0 0 1.9690 -1.1147 -0.8001 C 0 0 0 0 0 0 0.8887 -0.2963 -1.2427 N 0 0 0 0 0 0 0.4759 -0.0315 -2.5119 C 0 0 0 0 0 0 -0.5096 0.6778 -2.7266 O 0 0 0 0 0 0 1.2025 -0.6425 -3.7146 C 0 0 0 0 0 0 0.3025 -0.5376 -5.2973 S 0 0 0 0 0 0 1.4882 -1.2893 -6.3522 C 0 0 0 0 0 0 1.2778 -1.3957 -7.7024 N 0 0 0 0 0 0 0.4960 -1.0938 -8.2602 H 0 0 0 0 0 0 2.3853 -2.0272 -8.2156 C 0 0 0 0 0 0 3.2180 -2.2669 -7.0914 C 0 0 0 0 0 0 2.6225 -1.7880 -5.9308 N 0 0 0 0 0 0 4.4384 -2.9215 -7.3791 C 0 0 0 0 0 0 4.7144 -3.2579 -8.6560 N 0 0 0 0 0 0 3.8319 -2.9677 -9.6206 C 0 0 0 0 0 0 2.6458 -2.3590 -9.5093 N 0 0 0 0 0 0 5.3396 -3.2271 -6.4423 N 0 0 0 0 0 0 1.2229 1.8573 0.4496 H 0 0 0 0 0 0 -0.1691 2.2094 -0.5708 H 0 0 0 0 0 0 -0.4029 1.8442 1.1298 H 0 0 0 0 0 0 0.7543 -0.2340 1.9954 H 0 0 0 0 0 0 -0.1900 -1.5766 1.3305 H 0 0 0 0 0 0 2.5251 -2.4728 2.2965 H 0 0 0 0 0 0 4.5546 -3.3201 1.1081 H 0 0 0 0 0 0 4.9494 -2.7155 -1.2695 H 0 0 0 0 0 0 3.3640 -1.3006 -2.4903 H 0 0 0 0 0 0 2.1525 -0.1238 -3.8370 H 0 0 0 0 0 0 1.3902 -1.6980 -3.5202 H 0 0 0 0 0 0 4.1162 -3.2654 -10.6211 H 0 0 0 0 0 0 5.1435 -2.9896 -5.4821 H 0 0 0 0 0 0 6.1900 -3.6949 -6.7118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00414338 > 2_R_11_4_1_3 > -8.70478 > 9.21689e-05 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC00414338-278 $$$$ ZINC00415281 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.6758 13.0429 1.7186 C 0 0 0 0 0 0 2.9169 11.7597 1.7973 C 0 0 0 0 0 0 1.8571 11.5499 2.5827 N 0 0 0 0 0 0 1.4675 10.2343 2.3517 N 0 0 0 0 0 0 2.3185 9.7435 1.4429 C 0 0 0 0 0 0 3.2236 10.6664 1.0840 N 0 0 0 0 0 0 4.2744 10.5219 0.1561 C 0 0 0 0 0 0 5.4584 9.8521 0.5298 C 0 0 0 0 0 0 6.5101 9.7146 -0.3970 C 0 0 0 0 0 0 6.3801 10.2463 -1.6952 C 0 0 0 0 0 0 5.1979 10.9156 -2.0683 C 0 0 0 0 0 0 4.1445 11.0546 -1.1437 C 0 0 0 0 0 0 2.2843 8.1092 0.7788 S 0 0 0 0 0 0 0.8247 7.4690 1.6731 C 0 0 0 0 0 0 0.4567 6.0209 1.3473 C 0 0 0 0 0 0 -0.5656 5.5443 1.8333 O 0 0 0 0 0 0 1.2902 5.3598 0.5249 N 0 0 0 0 0 0 1.2268 4.0251 0.0371 C 0 0 0 0 0 0 2.0284 3.7111 -1.0813 C 0 0 0 0 0 0 2.0331 2.4074 -1.6131 C 0 0 0 0 0 0 1.2411 1.4020 -1.0282 C 0 0 0 0 0 0 0.4448 1.6994 0.0939 C 0 0 0 0 0 0 0.4405 3.0045 0.6283 C 0 0 0 0 0 0 -0.3048 0.7399 0.6545 N 0 0 0 0 0 0 3.5702 13.4810 0.7264 H 0 0 0 0 0 0 3.2939 13.7511 2.4542 H 0 0 0 0 0 0 4.7327 12.8688 1.9202 H 0 0 0 0 0 0 5.5620 9.4416 1.5242 H 0 0 0 0 0 0 7.4167 9.2001 -0.1122 H 0 0 0 0 0 0 7.1876 10.1392 -2.4059 H 0 0 0 0 0 0 5.0986 11.3211 -3.0651 H 0 0 0 0 0 0 3.2381 11.5660 -1.4354 H 0 0 0 0 0 0 -0.0373 8.0983 1.4484 H 0 0 0 0 0 0 1.0003 7.5414 2.7470 H 0 0 0 0 0 0 2.0455 5.9315 0.1749 H 0 0 0 0 0 0 2.6435 4.4686 -1.5450 H 0 0 0 0 0 0 2.6462 2.1763 -2.4715 H 0 0 0 0 0 0 1.2561 0.4053 -1.4445 H 0 0 0 0 0 0 -0.1642 3.2076 1.4988 H 0 0 0 0 0 0 -0.4535 -0.1387 0.1808 H 0 0 0 0 0 0 -0.9977 0.9858 1.3477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 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 15 17 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 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00415281 > 7.98341 > 9.39834e-05 > 1 > ZINC00415281-279 $$$$ ZINC00416710 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3922 2.4499 -4.2816 C 0 0 0 0 0 0 4.5433 1.2772 -4.7397 C 0 0 0 0 0 0 4.7252 0.7552 -6.0377 C 0 0 0 0 0 0 3.9483 -0.3296 -6.4878 C 0 0 0 0 0 0 2.9758 -0.9077 -5.6468 C 0 0 0 0 0 0 2.7921 -0.3858 -4.3467 C 0 0 0 0 0 0 3.5710 0.6981 -3.8904 C 0 0 0 0 0 0 3.3059 1.1639 -2.5231 C 0 0 0 0 0 0 2.3572 0.6121 -1.7342 C 0 0 0 0 0 0 1.5441 -0.5108 -2.2293 C 0 0 0 0 0 0 0.6438 -1.0532 -1.5955 O 0 0 0 0 0 0 1.8203 -0.9369 -3.4751 N 0 0 0 0 0 0 1.2670 -1.7064 -3.8111 H 0 0 0 0 0 0 2.1359 1.1138 -0.3087 C 0 0 0 0 0 0 0.8186 1.7466 -0.0918 N 0 0 0 0 0 0 0.5546 2.9091 -0.9592 C 0 0 0 0 0 0 1.0431 4.2190 -0.3150 C 0 0 0 0 0 0 2.3387 4.5291 -0.7888 O 0 0 0 0 0 0 -0.0184 1.2940 0.8823 C 0 0 0 0 0 0 0.2586 0.3285 1.5953 O 0 0 0 0 0 0 -1.3378 1.9445 1.0995 C 0 0 0 0 0 0 -2.5342 1.3775 1.4484 C 0 0 0 0 0 0 -3.4733 2.4376 1.5858 C 0 0 0 0 0 0 -2.7789 3.5857 1.3352 C 0 0 0 0 0 0 -1.4770 3.3052 1.0529 O 0 0 0 0 0 0 2.1440 -2.0752 -6.1467 C 0 0 0 0 0 0 5.9906 2.1703 -3.4142 H 0 0 0 0 0 0 6.0728 2.7816 -5.0659 H 0 0 0 0 0 0 4.7585 3.2946 -4.0090 H 0 0 0 0 0 0 5.4639 1.1849 -6.6989 H 0 0 0 0 0 0 4.1049 -0.7133 -7.4856 H 0 0 0 0 0 0 3.8953 1.9844 -2.1439 H 0 0 0 0 0 0 2.9029 1.8448 -0.0520 H 0 0 0 0 0 0 2.3156 0.2684 0.3577 H 0 0 0 0 0 0 0.9954 2.7943 -1.9489 H 0 0 0 0 0 0 -0.5122 2.9738 -1.1731 H 0 0 0 0 0 0 0.3770 5.0353 -0.5984 H 0 0 0 0 0 0 1.0373 4.1694 0.7752 H 0 0 0 0 0 0 2.6257 5.3358 -0.3859 H 0 0 0 0 0 0 -2.6986 0.3182 1.5865 H 0 0 0 0 0 0 -4.5196 2.3681 1.8466 H 0 0 0 0 0 0 -3.0414 4.6341 1.3249 H 0 0 0 0 0 0 1.0847 -1.8171 -6.1427 H 0 0 0 0 0 0 2.4178 -2.3514 -7.1652 H 0 0 0 0 0 0 2.2935 -2.9486 -5.5112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00416710 > 24.8402 > 0.000100704 > 1 > ZINC00416710-280 $$$$ ZINC00419224 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -10.4243 -0.2552 -6.7279 C 0 0 0 0 0 0 -9.5650 0.5588 -5.7703 C 0 0 0 0 0 0 -8.4207 0.8594 -6.0995 O 0 0 0 0 0 0 -10.1492 0.9053 -4.6102 N 0 0 0 0 0 0 -9.6206 1.6547 -3.5216 C 0 0 0 0 0 0 -10.5424 2.1786 -2.5916 C 0 0 0 0 0 0 -10.0930 2.9232 -1.4856 C 0 0 0 0 0 0 -8.7173 3.1440 -1.2904 C 0 0 0 0 0 0 -7.7751 2.6070 -2.1992 C 0 0 0 0 0 0 -8.2361 1.8694 -3.3109 C 0 0 0 0 0 0 -6.3697 2.7954 -2.0851 N 0 0 0 0 0 0 -5.6413 3.1493 -1.0123 C 0 0 0 0 0 0 -6.1033 3.3531 0.1084 O 0 0 0 0 0 0 -4.1351 3.2700 -1.2460 C 0 0 0 0 0 0 -3.4190 4.0684 -0.1412 C 0 0 0 0 0 0 -1.9968 4.1639 -0.3996 N 0 0 0 0 0 0 -0.9875 3.3069 -0.0073 C 0 0 0 0 0 0 -0.9011 2.1167 0.7369 C 0 0 0 0 0 0 0.3644 1.5247 0.9201 C 0 0 0 0 0 0 1.5133 2.1258 0.3610 C 0 0 0 0 0 0 1.4066 3.3205 -0.3845 C 0 0 0 0 0 0 0.1461 3.9272 -0.5779 C 0 0 0 0 0 0 -0.2315 5.0736 -1.2560 N 0 0 0 0 0 0 -1.5190 5.2033 -1.1405 N 0 0 0 0 0 0 -11.3026 0.3136 -7.0330 H 0 0 0 0 0 0 -9.8569 -0.5085 -7.6241 H 0 0 0 0 0 0 -10.7484 -1.1841 -6.2589 H 0 0 0 0 0 0 -11.1142 0.6320 -4.5187 H 0 0 0 0 0 0 -11.6038 2.0246 -2.7209 H 0 0 0 0 0 0 -10.8048 3.3318 -0.7833 H 0 0 0 0 0 0 -8.4096 3.7327 -0.4390 H 0 0 0 0 0 0 -7.5078 1.4595 -3.9933 H 0 0 0 0 0 0 -5.8424 2.5920 -2.9197 H 0 0 0 0 0 0 -3.9604 3.7475 -2.2109 H 0 0 0 0 0 0 -3.7153 2.2653 -1.3061 H 0 0 0 0 0 0 -3.5589 3.5941 0.8312 H 0 0 0 0 0 0 -3.8339 5.0746 -0.0608 H 0 0 0 0 0 0 -1.7868 1.6668 1.1609 H 0 0 0 0 0 0 0.4558 0.6107 1.4897 H 0 0 0 0 0 0 2.4821 1.6698 0.5037 H 0 0 0 0 0 0 2.2874 3.7768 -0.8110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00419224 > -4.1972 > 9.96099e-05 > 1 > ZINC00419224-281 $$$$ ZINC00419226 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0464 -0.7273 -1.1826 C 0 0 0 0 0 0 0.6569 -0.1052 -1.2044 C 0 0 0 0 0 0 -0.2029 -0.5888 -1.9348 O 0 0 0 0 0 0 0.4830 0.9609 -0.4038 N 0 0 0 0 0 0 -0.6732 1.7630 -0.1930 C 0 0 0 0 0 0 -0.4987 2.9630 0.5270 C 0 0 0 0 0 0 -1.5905 3.8121 0.7894 C 0 0 0 0 0 0 -2.8863 3.4751 0.3313 C 0 0 0 0 0 0 -3.0639 2.2666 -0.3733 C 0 0 0 0 0 0 -1.9724 1.4168 -0.6343 C 0 0 0 0 0 0 -4.0458 4.2670 0.5602 N 0 0 0 0 0 0 -4.1486 5.5394 0.9831 C 0 0 0 0 0 0 -3.1962 6.2665 1.2550 O 0 0 0 0 0 0 -5.5734 6.0787 1.1140 C 0 0 0 0 0 0 -5.6353 7.6172 1.1008 C 0 0 0 0 0 0 -7.0000 8.0886 1.2175 N 0 0 0 0 0 0 -7.7153 8.3927 2.3590 C 0 0 0 0 0 0 -7.4628 8.3948 3.7426 C 0 0 0 0 0 0 -8.4961 8.7854 4.6174 C 0 0 0 0 0 0 -9.7545 9.1636 4.1004 C 0 0 0 0 0 0 -9.9898 9.1539 2.7080 C 0 0 0 0 0 0 -8.9655 8.7652 1.8169 C 0 0 0 0 0 0 -8.9329 8.6640 0.4366 N 0 0 0 0 0 0 -7.7481 8.2585 0.0910 N 0 0 0 0 0 0 2.3025 -1.0609 -0.1771 H 0 0 0 0 0 0 2.0847 -1.5918 -1.8462 H 0 0 0 0 0 0 2.7936 -0.0089 -1.5195 H 0 0 0 0 0 0 1.3059 1.2539 0.0970 H 0 0 0 0 0 0 0.4779 3.2514 0.8867 H 0 0 0 0 0 0 -1.4036 4.7148 1.3505 H 0 0 0 0 0 0 -4.0413 1.9743 -0.7280 H 0 0 0 0 0 0 -2.1638 0.5014 -1.1727 H 0 0 0 0 0 0 -4.9196 3.8192 0.3356 H 0 0 0 0 0 0 -6.1836 5.6844 0.3005 H 0 0 0 0 0 0 -5.9989 5.7006 2.0441 H 0 0 0 0 0 0 -5.0569 8.0349 1.9262 H 0 0 0 0 0 0 -5.2001 8.0141 0.1820 H 0 0 0 0 0 0 -6.4957 8.1050 4.1265 H 0 0 0 0 0 0 -8.3249 8.7968 5.6845 H 0 0 0 0 0 0 -10.5443 9.4634 4.7737 H 0 0 0 0 0 0 -10.9537 9.4432 2.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00419226 > -9.5267 > 8.12075e-05 > 1 > ZINC00419226-282 $$$$ ZINC00419360 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2035 -5.5354 -0.5140 C 0 0 0 0 0 0 0.1215 -4.1585 -1.1931 C 0 0 0 0 0 0 0.2726 -2.9973 -0.2063 C 0 0 0 0 0 0 0.9591 -3.1410 0.8025 O 0 0 0 0 0 0 -0.3925 -1.8725 -0.5217 N 0 0 0 0 0 0 -0.4447 -0.6353 0.1767 C 0 0 0 0 0 0 0.5448 -0.2112 1.0947 C 0 0 0 0 0 0 0.4389 1.0399 1.7319 C 0 0 0 0 0 0 -0.6518 1.8959 1.4524 C 0 0 0 0 0 0 -1.6378 1.4711 0.5385 C 0 0 0 0 0 0 -1.5300 0.2215 -0.1008 C 0 0 0 0 0 0 -0.8392 3.1592 2.0735 N 0 0 0 0 0 0 0.0740 3.9741 2.6362 C 0 0 0 0 0 0 1.2751 3.7252 2.7061 O 0 0 0 0 0 0 -0.4367 5.2929 3.2243 C 0 0 0 0 0 0 -1.4396 5.9186 2.3805 N 0 0 0 0 0 0 -1.2668 6.6339 1.2112 C 0 0 0 0 0 0 -0.1734 7.0423 0.4271 C 0 0 0 0 0 0 -0.4227 7.7828 -0.7454 C 0 0 0 0 0 0 -1.7489 8.0989 -1.1131 C 0 0 0 0 0 0 -2.8346 7.6762 -0.3150 C 0 0 0 0 0 0 -2.6025 6.9331 0.8631 C 0 0 0 0 0 0 -3.4666 6.3952 1.8019 N 0 0 0 0 0 0 -2.7563 5.8016 2.7115 N 0 0 0 0 0 0 -0.5555 -5.6389 0.2623 H 0 0 0 0 0 0 0.0551 -6.3375 -1.2365 H 0 0 0 0 0 0 1.1774 -5.6873 -0.0464 H 0 0 0 0 0 0 -0.8308 -4.0742 -1.7172 H 0 0 0 0 0 0 0.9066 -4.0721 -1.9447 H 0 0 0 0 0 0 -0.9714 -1.9334 -1.3427 H 0 0 0 0 0 0 1.4013 -0.8274 1.3246 H 0 0 0 0 0 0 1.2075 1.3179 2.4375 H 0 0 0 0 0 0 -2.4836 2.1039 0.3119 H 0 0 0 0 0 0 -2.2970 -0.0743 -0.8012 H 0 0 0 0 0 0 -1.7735 3.5351 2.0168 H 0 0 0 0 0 0 -0.8487 5.1119 4.2178 H 0 0 0 0 0 0 0.3959 5.9868 3.3438 H 0 0 0 0 0 0 0.8374 6.7918 0.7161 H 0 0 0 0 0 0 0.4021 8.1082 -1.3637 H 0 0 0 0 0 0 -1.9358 8.6672 -2.0127 H 0 0 0 0 0 0 -3.8472 7.9180 -0.6019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC00419360 > -3.35757 > 9.20326e-05 > 1 > ZINC00419360-283 $$$$ ZINC00419436 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7891 1.9492 -0.0642 C 0 0 0 0 0 0 1.3010 1.9933 -0.0815 C 0 0 0 0 0 0 0.3373 1.0264 -0.0449 C 0 0 0 0 0 0 -0.8717 1.7749 -0.0933 C 0 0 0 0 0 0 -0.6623 3.0752 -0.1537 N 0 0 0 0 0 0 0.7293 3.2253 -0.1466 O 0 0 0 0 0 0 -2.1869 1.2638 -0.0824 N 0 0 0 0 0 0 -2.5981 -0.0115 -0.0248 C 0 0 0 0 0 0 -1.8494 -0.9867 0.0317 O 0 0 0 0 0 0 -4.1127 -0.2133 -0.0322 C 0 0 0 0 0 0 -4.5246 -1.6999 0.0061 C 0 0 0 0 0 0 -6.0384 -1.8998 0.0288 C 0 0 0 0 0 0 -6.7884 -0.9273 -0.0340 O 0 0 0 0 0 0 -6.4497 -3.1739 0.1331 N 0 0 0 0 0 0 -7.7775 -3.6866 0.1959 C 0 0 0 0 0 0 -8.8605 -3.0216 -0.4292 C 0 0 0 0 0 0 -10.1571 -3.5642 -0.3889 C 0 0 0 0 0 0 -10.3897 -4.7851 0.2665 C 0 0 0 0 0 0 -9.3240 -5.4688 0.8835 C 0 0 0 0 0 0 -8.0107 -4.9261 0.8525 C 0 0 0 0 0 0 -6.9658 -5.6408 1.4905 C 0 0 0 0 0 0 -7.2217 -6.8661 2.1359 C 0 0 0 0 0 0 -8.5245 -7.3950 2.1558 C 0 0 0 0 0 0 -9.5738 -6.6964 1.5317 C 0 0 0 0 0 0 3.1972 2.4057 -0.9658 H 0 0 0 0 0 0 3.1793 2.4920 0.7966 H 0 0 0 0 0 0 3.1490 0.9220 -0.0102 H 0 0 0 0 0 0 0.4738 -0.0434 0.0079 H 0 0 0 0 0 0 -2.9032 1.9699 -0.1245 H 0 0 0 0 0 0 -4.5361 0.3089 0.8272 H 0 0 0 0 0 0 -4.5238 0.2597 -0.9253 H 0 0 0 0 0 0 -4.1190 -2.2187 -0.8636 H 0 0 0 0 0 0 -4.0990 -2.1777 0.8898 H 0 0 0 0 0 0 -5.7206 -3.8576 0.2503 H 0 0 0 0 0 0 -8.7147 -2.0908 -0.9571 H 0 0 0 0 0 0 -10.9731 -3.0424 -0.8670 H 0 0 0 0 0 0 -11.3893 -5.1943 0.2900 H 0 0 0 0 0 0 -5.9554 -5.2642 1.5076 H 0 0 0 0 0 0 -6.4169 -7.4001 2.6203 H 0 0 0 0 0 0 -8.7207 -8.3345 2.6523 H 0 0 0 0 0 0 -10.5725 -7.1077 1.5539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 24 1 0 0 0 19 20 1 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 41 1 0 0 0 M END > ZINC00419436 > -31.6252 > 0.000148083 > 1 > ZINC00419436-284 $$$$ ZINC00420138 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.5062 9.8929 -1.3217 C 0 0 0 0 0 0 -3.7159 9.1139 -0.0077 C 0 0 1 0 0 0 -3.0985 9.5638 0.7727 H 0 0 0 0 0 0 -5.1954 9.1468 0.4430 C 0 0 0 0 0 0 -5.6347 7.7242 0.2682 C 0 0 0 0 0 0 -6.9445 7.2348 0.4091 C 0 0 0 0 0 0 -7.1770 5.8673 0.1584 C 0 0 0 0 0 0 -6.1136 5.0263 -0.2386 C 0 0 0 0 0 0 -4.8038 5.5358 -0.3763 C 0 0 0 0 0 0 -4.5693 6.9029 -0.0934 C 0 0 0 0 0 0 -3.3762 7.6815 -0.1575 N 0 0 0 0 0 0 -2.0792 7.2698 -0.1399 C 0 0 0 0 0 0 -1.1528 8.0830 -0.1666 O 0 0 0 0 0 0 -1.7350 5.7828 -0.0476 C 0 0 0 0 0 0 0.0000 5.4136 0.3616 S 0 0 0 0 0 0 0.0093 3.6409 0.2348 C 0 0 0 0 0 0 1.2109 3.0777 0.2756 N 0 0 0 0 0 0 1.2397 1.7490 0.1866 C 0 0 0 0 0 0 0.0777 0.9800 0.0611 C 0 0 0 0 0 0 -1.1228 1.6965 0.0344 C 0 0 0 0 0 0 -1.1678 3.0268 0.1193 N 0 0 0 0 0 0 -2.2998 1.0795 -0.0797 N 0 0 0 0 0 0 2.4481 1.1869 0.2254 N 0 0 0 0 0 0 -4.0972 9.4673 -2.1335 H 0 0 0 0 0 0 -3.7974 10.9372 -1.2081 H 0 0 0 0 0 0 -2.4606 9.8818 -1.6312 H 0 0 0 0 0 0 -5.8096 9.8227 -0.1532 H 0 0 0 0 0 0 -5.2860 9.4298 1.4924 H 0 0 0 0 0 0 -7.7552 7.8902 0.6930 H 0 0 0 0 0 0 -8.1750 5.4649 0.2561 H 0 0 0 0 0 0 -6.3072 3.9842 -0.4477 H 0 0 0 0 0 0 -4.0350 4.8601 -0.7114 H 0 0 0 0 0 0 -1.9505 5.3230 -1.0111 H 0 0 0 0 0 0 -2.3518 5.3180 0.7208 H 0 0 0 0 0 0 0.1079 -0.0956 -0.0115 H 0 0 0 0 0 0 -2.3808 0.0771 -0.0241 H 0 0 0 0 0 0 -3.1463 1.6172 0.0184 H 0 0 0 0 0 0 2.5963 0.1953 0.1365 H 0 0 0 0 0 0 3.2613 1.7797 0.2979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 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 23 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00420138 > 2_S_11_4_1_3 > -116.409 > 0.000132308 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC00420138-285 $$$$ ZINC00420563 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.4372 1.9495 2.1245 C 0 0 0 0 0 0 -5.7477 0.7139 1.3764 N 0 0 0 0 0 0 -6.9503 0.1083 1.5714 C 0 0 0 0 0 0 -7.8120 0.5236 2.3508 O 0 0 0 0 0 0 -7.2037 -1.1351 0.7714 C 0 0 0 0 0 0 -8.4162 -1.8502 0.8826 C 0 0 0 0 0 0 -8.6207 -3.0135 0.1153 C 0 0 0 0 0 0 -7.6145 -3.4613 -0.7621 C 0 0 0 0 0 0 -6.4050 -2.7478 -0.8726 C 0 0 0 0 0 0 -6.1945 -1.5828 -0.1069 C 0 0 0 0 0 0 -4.9860 -0.8917 -0.2323 N 0 0 0 0 0 0 -4.7850 0.1847 0.4676 C 0 0 0 0 0 0 -3.2334 1.1552 0.3797 S 0 0 0 0 0 0 -2.3023 0.2138 -0.8713 C 0 0 0 0 0 0 -0.9193 0.7812 -1.1857 C 0 0 0 0 0 0 -0.4682 0.6456 -2.3198 O 0 0 0 0 0 0 -0.2750 1.3954 -0.1763 N 0 0 0 0 0 0 1.0059 2.0143 -0.1567 C 0 0 0 0 0 0 2.0082 1.7868 -1.1314 C 0 0 0 0 0 0 3.2577 2.4289 -1.0289 C 0 0 0 0 0 0 3.5246 3.2968 0.0465 C 0 0 0 0 0 0 2.5376 3.5196 1.0254 C 0 0 0 0 0 0 1.2880 2.8786 0.9239 C 0 0 0 0 0 0 2.7813 4.3532 2.0769 O 0 0 0 0 0 0 -5.2490 2.7804 1.4434 H 0 0 0 0 0 0 -6.2394 2.2830 2.7844 H 0 0 0 0 0 0 -4.5645 1.8091 2.7632 H 0 0 0 0 0 0 -9.1891 -1.5060 1.5558 H 0 0 0 0 0 0 -9.5488 -3.5604 0.2000 H 0 0 0 0 0 0 -7.7697 -4.3530 -1.3519 H 0 0 0 0 0 0 -5.6382 -3.0981 -1.5486 H 0 0 0 0 0 0 -2.8845 0.1822 -1.7933 H 0 0 0 0 0 0 -2.1834 -0.8166 -0.5354 H 0 0 0 0 0 0 -0.8122 1.4813 0.6725 H 0 0 0 0 0 0 1.8471 1.1194 -1.9649 H 0 0 0 0 0 0 4.0138 2.2509 -1.7795 H 0 0 0 0 0 0 4.4882 3.7807 0.1098 H 0 0 0 0 0 0 0.5456 3.0650 1.6860 H 0 0 0 0 0 0 3.6390 4.7492 2.0588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00420563 > 1.64734 > 7.43482e-05 > 1 > ZINC00420563-286 $$$$ ZINC00420818 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.5587 5.1965 2.2585 C 0 0 0 0 0 0 -0.9648 3.7861 2.2790 N 0 0 0 0 0 0 -1.7184 3.3285 3.3015 C 0 0 0 0 0 0 -2.1619 2.0590 3.4466 C 0 0 0 0 0 0 -1.7916 1.0758 2.3938 C 0 0 0 0 0 0 -2.1694 -0.0963 2.4517 O 0 0 0 0 0 0 -1.0097 1.5870 1.3884 N 0 0 0 0 0 0 -0.5786 2.8980 1.3038 C 0 0 0 0 0 0 0.1410 3.2708 0.3750 O 0 0 0 0 0 0 -0.5786 0.6810 0.3039 C 0 0 0 0 0 0 -2.9088 1.9455 4.6209 N 0 0 0 0 0 0 -2.0288 5.0138 4.6083 H 0 0 0 0 0 0 -2.8799 3.1723 5.1454 C 0 0 0 0 0 0 -2.1805 4.0390 4.3965 N 0 0 0 0 0 0 -3.6515 3.6686 6.6418 S 0 0 0 0 0 0 -4.2560 2.0347 7.1973 C 0 0 0 0 0 0 -4.9945 2.0424 8.5363 C 0 0 0 0 0 0 -5.2313 0.9720 9.0899 O 0 0 0 0 0 0 -5.3355 3.2479 9.0250 N 0 0 0 0 0 0 -6.0185 3.5928 10.2230 C 0 0 0 0 0 0 -5.9652 4.9445 10.6271 C 0 0 0 0 0 0 -6.6276 5.3702 11.7949 C 0 0 0 0 0 0 -7.3565 4.4474 12.5678 C 0 0 0 0 0 0 -7.4241 3.0996 12.1686 C 0 0 0 0 0 0 -6.7622 2.6721 11.0011 C 0 0 0 0 0 0 0.2540 5.3631 2.9662 H 0 0 0 0 0 0 -0.2114 5.5261 1.2775 H 0 0 0 0 0 0 -1.3890 5.8508 2.5249 H 0 0 0 0 0 0 -0.9568 -0.3392 0.3828 H 0 0 0 0 0 0 0.5101 0.6124 0.2792 H 0 0 0 0 0 0 -0.9090 1.0621 -0.6639 H 0 0 0 0 0 0 -4.9266 1.6225 6.4426 H 0 0 0 0 0 0 -3.4104 1.3503 7.2771 H 0 0 0 0 0 0 -5.0037 4.0168 8.4617 H 0 0 0 0 0 0 -5.4107 5.6680 10.0477 H 0 0 0 0 0 0 -6.5765 6.4057 12.0982 H 0 0 0 0 0 0 -7.8652 4.7722 13.4642 H 0 0 0 0 0 0 -7.9863 2.3886 12.7564 H 0 0 0 0 0 0 -6.8466 1.6329 10.7214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 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 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00420818 > 12.7828 > 0.000179881 > 1 > ZINC00420818-287 $$$$ ZINC00420818 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4986 2.8051 5.2693 C 0 0 0 0 0 0 -1.1898 2.3137 4.0711 N 0 0 0 0 0 0 -2.5720 2.5438 3.9031 C 0 0 0 0 0 0 -3.2151 2.0924 2.8165 C 0 0 0 0 0 0 -2.4920 1.3439 1.7643 C 0 0 0 0 0 0 -3.1274 0.9495 0.7885 O 0 0 0 0 0 0 -1.1593 1.1691 2.0000 N 0 0 0 0 0 0 -0.4864 1.6277 3.1142 C 0 0 0 0 0 0 0.7180 1.4345 3.2623 O 0 0 0 0 0 0 -0.3650 0.4348 0.9973 C 0 0 0 0 0 0 -4.5314 2.4333 2.9071 N 0 0 0 0 0 0 -5.2468 2.2066 2.2237 H 0 0 0 0 0 0 -4.6942 3.1079 4.0600 C 0 0 0 0 0 0 -6.2348 3.7467 4.6444 S 0 0 0 0 0 0 -5.9114 5.1101 5.8147 C 0 0 0 0 0 0 -5.1613 4.6661 7.0705 C 0 0 0 0 0 0 -3.9596 4.4060 6.9663 O 0 0 0 0 0 0 -5.8811 4.5202 8.1940 N 0 0 0 0 0 0 -5.4347 4.1149 9.4805 C 0 0 0 0 0 0 -6.3860 3.5365 10.3483 C 0 0 0 0 0 0 -6.0153 3.1297 11.6445 C 0 0 0 0 0 0 -4.6919 3.3081 12.0885 C 0 0 0 0 0 0 -3.7406 3.8994 11.2366 C 0 0 0 0 0 0 -4.1084 4.3061 9.9394 C 0 0 0 0 0 0 -0.0402 1.9768 5.8136 H 0 0 0 0 0 0 0.3000 3.4970 4.9938 H 0 0 0 0 0 0 -1.1575 3.3260 5.9638 H 0 0 0 0 0 0 -0.9324 0.0909 0.1307 H 0 0 0 0 0 0 0.0915 -0.4497 1.4455 H 0 0 0 0 0 0 0.4422 1.0627 0.6154 H 0 0 0 0 0 0 -5.3308 5.8840 5.3111 H 0 0 0 0 0 0 -6.8619 5.5698 6.0891 H 0 0 0 0 0 0 -6.8764 4.6680 8.1145 H 0 0 0 0 0 0 -7.4090 3.3914 10.0322 H 0 0 0 0 0 0 -6.7473 2.6831 12.3026 H 0 0 0 0 0 0 -4.4089 2.9994 13.0854 H 0 0 0 0 0 0 -2.7280 4.0485 11.5835 H 0 0 0 0 0 0 -3.3585 4.7763 9.3213 H 0 0 0 0 0 0 -3.5005 3.1784 4.6811 N 0 3 0 0 0 0 -3.3638 3.6151 5.6013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 2 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 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 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00420818 > -20.8916 > 0.000113101 > 1 > ZINC00420818-288 $$$$ ZINC00420818 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.4939 5.8060 0.8124 C 0 0 0 0 0 0 8.7831 4.3675 0.7708 N 0 0 0 0 0 0 7.7604 3.4873 0.7253 C 0 0 0 0 0 0 7.8812 2.1407 0.6835 C 0 0 0 0 0 0 9.2556 1.5724 0.6887 C 0 0 0 0 0 0 9.4451 0.3551 0.6415 O 0 0 0 0 0 0 10.2575 2.5082 0.7547 N 0 0 0 0 0 0 10.0663 3.8766 0.8069 C 0 0 0 0 0 0 11.0239 4.6486 0.8870 O 0 0 0 0 0 0 11.6578 2.0378 0.7793 C 0 0 0 0 0 0 6.6171 1.5489 0.6463 N 0 0 0 0 0 0 5.9588 4.6702 0.7492 H 0 0 0 0 0 0 5.7724 2.5822 0.6710 C 0 0 0 0 0 0 6.4040 3.7653 0.7204 N 0 0 0 0 0 0 4.0207 2.4811 0.6463 S 0 0 0 0 0 0 3.8476 0.6628 0.5683 C 0 0 0 0 0 0 2.4057 0.1566 0.5259 C 0 0 0 0 0 0 2.1830 -1.0495 0.4648 O 0 0 0 0 0 0 1.4281 1.0723 0.5560 N 0 0 0 0 0 0 -0.0014 0.7910 0.5281 C 0 0 0 0 0 0 -0.7643 1.9099 1.2628 C 0 0 0 0 0 0 -2.2842 1.6877 1.2022 C 0 0 0 0 0 0 -2.7714 1.5560 -0.2495 C 0 0 0 0 0 0 -2.0166 0.4378 -0.9857 C 0 0 0 0 0 0 -0.4960 0.6550 -0.9262 C 0 0 0 0 0 0 8.1664 6.0940 1.8118 H 0 0 0 0 0 0 9.3589 6.4224 0.5608 H 0 0 0 0 0 0 7.7111 6.0722 0.1018 H 0 0 0 0 0 0 12.1438 2.3470 1.7060 H 0 0 0 0 0 0 11.7782 0.9560 0.7059 H 0 0 0 0 0 0 12.2192 2.4708 -0.0502 H 0 0 0 0 0 0 4.3395 0.2177 1.4338 H 0 0 0 0 0 0 4.3649 0.2907 -0.3167 H 0 0 0 0 0 0 1.7267 2.0356 0.6045 H 0 0 0 0 0 0 -0.1887 -0.1499 1.0514 H 0 0 0 0 0 0 -0.4443 1.9581 2.3047 H 0 0 0 0 0 0 -0.5262 2.8778 0.8195 H 0 0 0 0 0 0 -2.8012 2.5117 1.6953 H 0 0 0 0 0 0 -2.5434 0.7853 1.7580 H 0 0 0 0 0 0 -2.6284 2.5023 -0.7733 H 0 0 0 0 0 0 -3.8433 1.3544 -0.2660 H 0 0 0 0 0 0 -2.3443 0.3872 -2.0247 H 0 0 0 0 0 0 -2.2631 -0.5265 -0.5388 H 0 0 0 0 0 0 -0.2355 1.5491 -1.4942 H 0 0 0 0 0 0 0.0099 -0.1794 -1.4149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00420818 > 5.97624 > 9.19301e-05 > 1 > ZINC00420818-289 $$$$ ZINC00422916 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.8050 1.0837 0.2498 C 0 0 0 0 0 0 -0.3836 -0.1712 0.0351 C 0 0 0 0 0 0 1.0675 -0.6109 0.1240 C 0 0 0 0 0 0 1.2758 -1.6044 1.2006 N 0 0 0 0 0 0 1.0598 -2.9201 0.9062 C 0 0 0 0 0 0 0.6909 -3.3232 -0.2019 O 0 0 0 0 0 0 1.2845 -3.9147 2.0107 C 0 0 0 0 0 0 1.1153 -5.3021 1.8173 C 0 0 0 0 0 0 1.3382 -6.1937 2.8869 C 0 0 0 0 0 0 1.7209 -5.7044 4.1599 C 0 0 0 0 0 0 1.9026 -4.3158 4.3415 C 0 0 0 0 0 0 1.6793 -3.4333 3.2674 C 0 0 0 0 0 0 1.8458 -2.0457 3.4160 N 0 0 0 0 0 0 2.1301 -1.6839 4.3142 H 0 0 0 0 0 0 1.6571 -1.1449 2.4344 C 0 0 0 0 0 0 1.8363 0.0444 2.6905 O 0 0 0 0 0 0 1.9789 -6.6383 5.3062 C 0 0 0 0 0 0 2.7866 -6.3570 6.1887 O 0 0 0 0 0 0 1.2307 -7.7428 5.3326 N 0 0 0 0 0 0 1.3044 -8.7592 6.3671 C 0 0 0 0 0 0 0.3721 -9.8959 6.0901 C 0 0 0 0 0 0 0.0913 -11.0564 6.7562 C 0 0 0 0 0 0 -0.8934 -11.7363 5.9867 C 0 0 0 0 0 0 -1.1431 -10.9409 4.9050 C 0 0 0 0 0 0 -0.3802 -9.8149 4.9517 O 0 0 0 0 0 0 -0.1120 1.8705 0.5123 H 0 0 0 0 0 0 -1.8505 1.3428 0.1684 H 0 0 0 0 0 0 -1.1043 -0.9348 -0.2247 H 0 0 0 0 0 0 1.3626 -1.0147 -0.8464 H 0 0 0 0 0 0 1.7085 0.2634 0.2534 H 0 0 0 0 0 0 0.8213 -5.6817 0.8482 H 0 0 0 0 0 0 1.2226 -7.2546 2.7151 H 0 0 0 0 0 0 2.2133 -3.9405 5.3072 H 0 0 0 0 0 0 0.5505 -7.8932 4.6041 H 0 0 0 0 0 0 2.3280 -9.1308 6.4379 H 0 0 0 0 0 0 1.0632 -8.3100 7.3318 H 0 0 0 0 0 0 0.5405 -11.3771 7.6853 H 0 0 0 0 0 0 -1.3608 -12.6875 6.1976 H 0 0 0 0 0 0 -1.7999 -11.0213 4.0502 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC00422916 > -23.3559 > 0.000102694 > 1 > ZINC00422916-290 $$$$ ZINC00423393 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.4491 4.4649 5.2006 C 0 0 0 0 0 0 -2.9417 3.2693 4.6140 O 0 0 0 0 0 0 -2.2517 2.7368 3.5472 C 0 0 0 0 0 0 -2.7665 1.5528 2.9827 C 0 0 0 0 0 0 -2.1283 0.9366 1.8890 C 0 0 0 0 0 0 -0.9559 1.4995 1.3483 C 0 0 0 0 0 0 -0.4365 2.6880 1.8987 C 0 0 0 0 0 0 -1.0766 3.3031 2.9927 C 0 0 0 0 0 0 -0.2747 0.8535 0.1613 C 0 0 0 0 0 0 -0.7374 1.4445 -1.0887 N 0 0 2 0 0 0 0.3228 1.4922 -2.4298 S 0 0 0 0 0 0 -0.3855 2.2066 -3.4993 O 0 0 0 0 0 0 1.6252 1.9616 -1.9357 O 0 0 0 0 0 0 0.4608 -0.2359 -2.8776 C 0 0 0 0 0 0 -0.7046 -0.9511 -3.2163 C 0 0 0 0 0 0 -0.6164 -2.3176 -3.5515 C 0 0 0 0 0 0 0.6384 -2.9617 -3.5354 C 0 0 0 0 0 0 1.8067 -2.2378 -3.1993 C 0 0 0 0 0 0 1.7185 -0.8705 -2.8662 C 0 0 0 0 0 0 3.1459 -2.9529 -3.2411 C 0 0 0 0 0 0 3.0015 -4.4519 -2.9157 C 0 0 0 0 0 0 1.8163 -5.0930 -3.6467 C 0 0 0 0 0 0 1.8571 -6.2701 -3.9873 O 0 0 0 0 0 0 0.7333 -4.3347 -3.8668 N 0 0 0 0 0 0 -1.4459 4.3263 5.6059 H 0 0 0 0 0 0 -2.4398 5.2865 4.4831 H 0 0 0 0 0 0 -3.0999 4.7555 6.0252 H 0 0 0 0 0 0 -3.6644 1.1161 3.3949 H 0 0 0 0 0 0 -2.5453 0.0338 1.4670 H 0 0 0 0 0 0 0.4560 3.1337 1.4822 H 0 0 0 0 0 0 -0.6462 4.2107 3.3871 H 0 0 0 0 0 0 -0.4596 -0.2213 0.1466 H 0 0 0 0 0 0 0.8042 0.9847 0.2616 H 0 0 0 0 0 0 -1.1803 2.3506 -0.9475 H 0 0 0 0 0 0 -1.6565 -0.4398 -3.2176 H 0 0 0 0 0 0 -1.5134 -2.8609 -3.8121 H 0 0 0 0 0 0 2.6015 -0.3023 -2.6111 H 0 0 0 0 0 0 3.5705 -2.8294 -4.2383 H 0 0 0 0 0 0 3.8390 -2.4861 -2.5408 H 0 0 0 0 0 0 3.9209 -4.9880 -3.1529 H 0 0 0 0 0 0 2.8276 -4.5817 -1.8474 H 0 0 0 0 0 0 -0.0612 -4.7902 -4.2882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00423393 > -21.2585 > 0.000116126 > 1 > 10_R_11_9_34 > 10_R_11_9_34 > ZINC00423393-291 $$$$ ZINC00423403 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.2278 6.0671 7.2924 C 0 0 0 0 0 0 -2.5848 6.1944 5.9103 C 0 0 0 0 0 0 -1.5104 7.1187 6.0010 O 0 0 0 0 0 0 -0.7842 7.3915 4.8629 C 0 0 0 0 0 0 0.2646 8.3232 4.9856 C 0 0 0 0 0 0 1.0627 8.6635 3.8771 C 0 0 0 0 0 0 0.8278 8.0661 2.6227 C 0 0 0 0 0 0 -0.2298 7.1419 2.4885 C 0 0 0 0 0 0 -1.0283 6.8035 3.5977 C 0 0 0 0 0 0 1.6116 8.4004 1.5830 N 0 0 0 0 0 0 2.0821 7.4531 0.2223 S 0 0 0 0 0 0 3.2524 8.1517 -0.3267 O 0 0 0 0 0 0 0.8631 7.2457 -0.5730 O 0 0 0 0 0 0 2.6092 5.9044 0.9535 C 0 0 0 0 0 0 3.8555 5.8394 1.6073 C 0 0 0 0 0 0 4.2701 4.6333 2.2082 C 0 0 0 0 0 0 3.4356 3.4977 2.1460 C 0 0 0 0 0 0 2.1825 3.5695 1.4934 C 0 0 0 0 0 0 1.7685 4.7755 0.8921 C 0 0 0 0 0 0 1.2898 2.3410 1.4879 C 0 0 0 0 0 0 2.1124 1.0389 1.5211 C 0 0 0 0 0 0 3.2534 1.0996 2.5431 C 0 0 0 0 0 0 3.6211 0.0865 3.1277 O 0 0 0 0 0 0 3.8458 2.2842 2.7485 N 0 0 0 0 0 0 -2.5055 5.7106 8.0270 H 0 0 0 0 0 0 -3.6071 7.0298 7.6357 H 0 0 0 0 0 0 -4.0615 5.3652 7.2728 H 0 0 0 0 0 0 -3.3277 6.5429 5.1910 H 0 0 0 0 0 0 -2.2218 5.2186 5.5837 H 0 0 0 0 0 0 0.4563 8.7819 5.9445 H 0 0 0 0 0 0 1.8597 9.3808 4.0070 H 0 0 0 0 0 0 -0.4521 6.6922 1.5323 H 0 0 0 0 0 0 -1.8265 6.0934 3.4481 H 0 0 0 0 0 0 2.1925 9.2139 1.7006 H 0 0 0 0 0 0 4.4835 6.7178 1.6420 H 0 0 0 0 0 0 5.2277 4.5882 2.7067 H 0 0 0 0 0 0 0.8132 4.8488 0.3929 H 0 0 0 0 0 0 0.6345 2.3882 2.3585 H 0 0 0 0 0 0 0.6485 2.3520 0.6060 H 0 0 0 0 0 0 2.5656 0.8653 0.5449 H 0 0 0 0 0 0 1.4705 0.1821 1.7276 H 0 0 0 0 0 0 4.6404 2.2922 3.3687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00423403 > -21.9832 > 8.67262e-05 > 1 > ZINC00423403-292 $$$$ ZINC00423409 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8080 9.5399 2.2937 C 0 0 0 0 0 0 3.0507 8.2949 1.8135 C 0 0 1 0 0 0 3.7084 7.7617 1.1239 H 0 0 0 0 0 0 2.6850 7.3641 2.9582 C 0 0 0 0 0 0 1.8013 7.7899 3.9742 C 0 0 0 0 0 0 1.4286 6.9066 5.0061 C 0 0 0 0 0 0 1.9344 5.5927 5.0263 C 0 0 0 0 0 0 2.8164 5.1633 4.0164 C 0 0 0 0 0 0 3.1921 6.0472 2.9865 C 0 0 0 0 0 0 1.8450 8.7005 1.0974 N 0 0 1 0 0 0 1.6083 8.1238 -0.4994 S 0 0 0 0 0 0 2.8282 8.4241 -1.2629 O 0 0 0 0 0 0 0.2939 8.6157 -0.9320 O 0 0 0 0 0 0 1.4916 6.3538 -0.2461 C 0 0 0 0 0 0 2.4060 5.4904 -0.8820 C 0 0 0 0 0 0 2.3632 4.1064 -0.6163 C 0 0 0 0 0 0 1.4085 3.5962 0.2882 C 0 0 0 0 0 0 0.4958 4.4680 0.9268 C 0 0 0 0 0 0 0.5306 5.8495 0.6520 C 0 0 0 0 0 0 -0.4728 3.8956 1.9462 C 0 0 0 0 0 0 -0.8391 2.4338 1.6274 C 0 0 0 0 0 0 0.3871 1.5988 1.2418 C 0 0 0 0 0 0 0.4396 0.4049 1.5162 O 0 0 0 0 0 0 1.3768 2.2109 0.5770 N 0 0 0 0 0 0 4.0895 10.1718 1.4504 H 0 0 0 0 0 0 3.2087 10.1449 2.9740 H 0 0 0 0 0 0 4.7238 9.2611 2.8156 H 0 0 0 0 0 0 1.4064 8.7959 3.9660 H 0 0 0 0 0 0 0.7548 7.2372 5.7837 H 0 0 0 0 0 0 1.6488 4.9151 5.8182 H 0 0 0 0 0 0 3.2039 4.1546 4.0310 H 0 0 0 0 0 0 3.8619 5.7023 2.2117 H 0 0 0 0 0 0 1.0038 8.5238 1.6405 H 0 0 0 0 0 0 3.1418 5.8968 -1.5610 H 0 0 0 0 0 0 3.0675 3.4487 -1.1052 H 0 0 0 0 0 0 -0.1493 6.5297 1.1428 H 0 0 0 0 0 0 -0.0080 3.9567 2.9312 H 0 0 0 0 0 0 -1.3761 4.5050 1.9832 H 0 0 0 0 0 0 -1.5259 2.4033 0.7813 H 0 0 0 0 0 0 -1.3558 1.9732 2.4697 H 0 0 0 0 0 0 2.1397 1.6305 0.2652 H 0 0 0 0 0 0 1 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 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 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 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC00423409 > 2_S_10_4_1_3 > -25.841 > 8.00493e-05 > 1 > 2_S_10_4_1_3 > 10_S_11_2_33 > 2_S_10_4_1_3 > 10_S_11_2_33 > ZINC00423409-293 $$$$ ZINC00423412 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.0729 6.4434 6.1738 C 0 0 0 0 0 0 2.3587 6.9075 4.8622 O 0 0 0 0 0 0 2.7841 8.2105 4.7032 C 0 0 0 0 0 0 2.9687 9.1090 5.7854 C 0 0 0 0 0 0 3.4055 10.4280 5.5584 C 0 0 0 0 0 0 3.6658 10.8697 4.2495 C 0 0 0 0 0 0 3.4868 9.9893 3.1678 C 0 0 0 0 0 0 3.0469 8.6664 3.3877 C 0 0 0 0 0 0 2.8653 7.7544 2.1868 C 0 0 0 0 0 0 1.8139 8.2379 1.2936 N 0 0 2 0 0 0 1.8704 7.8260 -0.3648 S 0 0 0 0 0 0 3.2478 8.0588 -0.8220 O 0 0 0 0 0 0 0.7355 8.5033 -1.0047 O 0 0 0 0 0 0 1.5604 6.0620 -0.3448 C 0 0 0 0 0 0 2.4168 5.1897 -1.0457 C 0 0 0 0 0 0 2.1884 3.7990 -1.0019 C 0 0 0 0 0 0 1.1037 3.2907 -0.2569 C 0 0 0 0 0 0 0.2552 4.1699 0.4562 C 0 0 0 0 0 0 0.4836 5.5601 0.4118 C 0 0 0 0 0 0 -0.8711 3.5840 1.2894 C 0 0 0 0 0 0 -1.3911 2.2615 0.6943 C 0 0 0 0 0 0 -0.2513 1.3320 0.2619 C 0 0 0 0 0 0 -0.3823 0.1144 0.3244 O 0 0 0 0 0 0 0.8700 1.8952 -0.2088 N 0 0 0 0 0 0 1.7435 5.4057 6.1236 H 0 0 0 0 0 0 2.9579 6.4770 6.8105 H 0 0 0 0 0 0 1.2709 7.0209 6.6356 H 0 0 0 0 0 0 2.7823 8.8121 6.8058 H 0 0 0 0 0 0 3.5424 11.1017 6.3918 H 0 0 0 0 0 0 4.0040 11.8813 4.0752 H 0 0 0 0 0 0 3.6937 10.3301 2.1630 H 0 0 0 0 0 0 2.6441 6.7277 2.4780 H 0 0 0 0 0 0 3.8149 7.7207 1.6507 H 0 0 0 0 0 0 1.6027 9.2247 1.4240 H 0 0 0 0 0 0 3.2436 5.5938 -1.6119 H 0 0 0 0 0 0 2.8453 3.1347 -1.5448 H 0 0 0 0 0 0 -0.1476 6.2493 0.9544 H 0 0 0 0 0 0 -0.4992 3.4153 2.3007 H 0 0 0 0 0 0 -1.6877 4.3024 1.3666 H 0 0 0 0 0 0 -1.9900 2.4681 -0.1929 H 0 0 0 0 0 0 -2.0431 1.7496 1.4026 H 0 0 0 0 0 0 1.5801 1.2702 -0.5570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00423412 > -17.2148 > 0.000121463 > 1 > 10_R_11_9_34 > 10_R_11_9_34 > ZINC00423412-294 $$$$ ZINC00423413 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.0152 -2.1995 -5.8290 C 0 0 0 0 0 0 0.0832 -1.0483 -5.4229 C 0 0 0 0 0 0 -1.3460 -1.2631 -5.9430 C 0 0 0 0 0 0 0.0996 -0.8225 -3.9172 C 0 0 0 0 0 0 0.5649 0.3999 -3.3891 C 0 0 0 0 0 0 0.5805 0.6146 -1.9974 C 0 0 0 0 0 0 0.1237 -0.3867 -1.1160 C 0 0 0 0 0 0 -0.3277 -1.6157 -1.6430 C 0 0 0 0 0 0 -0.3428 -1.8304 -3.0340 C 0 0 0 0 0 0 0.1361 -0.1477 0.2070 N 0 0 0 0 0 0 -0.9186 -0.7465 1.4307 S 0 0 0 0 0 0 -0.6142 -2.1782 1.5688 O 0 0 0 0 0 0 -0.7526 0.1894 2.5513 O 0 0 0 0 0 0 -2.5494 -0.5309 0.7199 C 0 0 0 0 0 0 -3.2687 -1.6490 0.2517 C 0 0 0 0 0 0 -4.5412 -1.4708 -0.3280 C 0 0 0 0 0 0 -5.0830 -0.1734 -0.4412 C 0 0 0 0 0 0 -4.3625 0.9443 0.0415 C 0 0 0 0 0 0 -3.0909 0.7656 0.6235 C 0 0 0 0 0 0 -4.9995 2.3195 -0.0529 C 0 0 0 0 0 0 -5.9409 2.4278 -1.2676 C 0 0 0 0 0 0 -6.8484 1.2004 -1.4093 C 0 0 0 0 0 0 -7.9740 1.3092 -1.8831 O 0 0 0 0 0 0 -6.3569 0.0126 -1.0300 N 0 0 0 0 0 0 0.6950 -3.1497 -5.4014 H 0 0 0 0 0 0 1.0441 -2.3184 -6.9124 H 0 0 0 0 0 0 2.0352 -2.0119 -5.4919 H 0 0 0 0 0 0 0.4650 -0.1437 -5.8989 H 0 0 0 0 0 0 -1.9850 -0.4175 -5.6865 H 0 0 0 0 0 0 -1.3577 -1.3662 -7.0283 H 0 0 0 0 0 0 -1.7991 -2.1606 -5.5215 H 0 0 0 0 0 0 0.9134 1.1813 -4.0486 H 0 0 0 0 0 0 0.9391 1.5602 -1.6178 H 0 0 0 0 0 0 -0.6543 -2.4110 -0.9894 H 0 0 0 0 0 0 -0.6913 -2.7772 -3.4192 H 0 0 0 0 0 0 0.6631 0.6524 0.5140 H 0 0 0 0 0 0 -2.8378 -2.6359 0.3383 H 0 0 0 0 0 0 -5.0866 -2.3309 -0.6890 H 0 0 0 0 0 0 -2.5251 1.6048 1.0010 H 0 0 0 0 0 0 -5.5571 2.5040 0.8663 H 0 0 0 0 0 0 -4.2251 3.0846 -0.1140 H 0 0 0 0 0 0 -6.5445 3.3338 -1.2081 H 0 0 0 0 0 0 -5.3534 2.4995 -2.1831 H 0 0 0 0 0 0 -6.9399 -0.7933 -1.1937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 M END > ZINC00423413 > -22.6608 > 9.4142e-05 > 1 > ZINC00423413-295 $$$$ ZINC00423416 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.2206 -0.7911 4.1804 C 0 0 0 0 0 0 -0.5214 0.5593 4.3438 C 0 0 0 0 0 0 -1.1906 1.5040 3.5228 O 0 0 0 0 0 0 -0.6391 2.7633 3.3988 C 0 0 0 0 0 0 0.4055 3.2609 4.2165 C 0 0 0 0 0 0 0.9244 4.5530 4.0001 C 0 0 0 0 0 0 0.4085 5.3593 2.9678 C 0 0 0 0 0 0 -0.6308 4.8745 2.1528 C 0 0 0 0 0 0 -1.1528 3.5848 2.3736 C 0 0 0 0 0 0 -2.1273 3.0951 1.5972 N 0 0 0 0 0 0 -1.9579 2.6942 -0.0595 S 0 0 0 0 0 0 -1.8155 3.9707 -0.7754 O 0 0 0 0 0 0 -3.0588 1.7623 -0.3410 O 0 0 0 0 0 0 -0.4045 1.8034 -0.0790 C 0 0 0 0 0 0 0.7815 2.4677 -0.4496 C 0 0 0 0 0 0 2.0111 1.7795 -0.4085 C 0 0 0 0 0 0 2.0450 0.4308 0.0039 C 0 0 0 0 0 0 0.8524 -0.2282 0.3847 C 0 0 0 0 0 0 -0.3774 0.4589 0.3396 C 0 0 0 0 0 0 0.9345 -1.6624 0.8764 C 0 0 0 0 0 0 2.1062 -2.4210 0.2252 C 0 0 0 0 0 0 3.3938 -1.5895 0.2044 C 0 0 0 0 0 0 4.4887 -2.1332 0.2990 O 0 0 0 0 0 0 3.2780 -0.2626 0.0551 N 0 0 0 0 0 0 -2.2641 -0.7297 4.4902 H 0 0 0 0 0 0 -1.1994 -1.1202 3.1417 H 0 0 0 0 0 0 -0.7363 -1.5574 4.7858 H 0 0 0 0 0 0 0.5253 0.4685 4.0480 H 0 0 0 0 0 0 -0.5580 0.8692 5.3892 H 0 0 0 0 0 0 0.8248 2.6712 5.0168 H 0 0 0 0 0 0 1.7203 4.9268 4.6283 H 0 0 0 0 0 0 0.8061 6.3501 2.8010 H 0 0 0 0 0 0 -1.0287 5.4922 1.3594 H 0 0 0 0 0 0 -2.5865 2.3294 2.0663 H 0 0 0 0 0 0 0.7391 3.5039 -0.7530 H 0 0 0 0 0 0 2.9177 2.2935 -0.6939 H 0 0 0 0 0 0 -1.2979 -0.0209 0.6393 H 0 0 0 0 0 0 1.0597 -1.6477 1.9597 H 0 0 0 0 0 0 -0.0032 -2.1796 0.6708 H 0 0 0 0 0 0 2.2817 -3.3699 0.7328 H 0 0 0 0 0 0 1.8608 -2.6579 -0.8103 H 0 0 0 0 0 0 4.1349 0.2610 -0.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 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 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC00423416 > -27.1902 > 5.63188e-05 > 1 > ZINC00423416-296 $$$$ ZINC00424178 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.8301 1.1031 0.1757 C 0 0 0 0 0 0 4.7244 -0.3011 0.2452 C 0 0 0 0 0 0 3.4576 -0.9176 0.2242 C 0 0 0 0 0 0 2.3011 -0.1177 0.1329 C 0 0 0 0 0 0 2.3967 1.2809 0.0628 C 0 0 0 0 0 0 3.6676 1.8957 0.0847 C 0 0 0 0 0 0 1.1254 2.0778 -0.0308 C 0 0 0 0 0 0 1.1918 3.3102 -0.0833 O 0 0 0 0 0 0 -0.0457 1.3774 -0.0637 N 0 0 0 0 0 0 -0.1276 0.0131 0.0214 C 0 0 0 0 0 0 -1.1909 -0.6052 0.0123 O 0 0 0 0 0 0 1.0171 -0.6889 0.1088 N 0 0 0 0 0 0 0.9304 -1.6924 0.1662 H 0 0 0 0 0 0 -1.3095 2.1447 -0.0641 C 0 0 0 0 0 0 -1.8391 2.4190 1.3365 C 0 0 0 0 0 0 -2.7769 1.5463 1.9248 C 0 0 0 0 0 0 -3.2575 1.7925 3.2256 C 0 0 0 0 0 0 -2.7954 2.9108 3.9591 C 0 0 0 0 0 0 -1.8690 3.7902 3.3580 C 0 0 0 0 0 0 -1.3887 3.5438 2.0573 C 0 0 0 0 0 0 -3.3029 3.1961 5.3435 C 0 0 0 0 0 0 -3.4112 4.3486 5.7583 O 0 0 0 0 0 0 -3.5544 2.1144 6.0916 N 0 0 0 0 0 0 -4.0111 2.1303 7.4430 C 0 0 0 0 0 0 -3.5310 1.0293 8.3652 C 0 0 0 0 0 0 -4.9559 1.0317 7.8830 C 0 0 0 0 0 0 5.8033 1.5735 0.1930 H 0 0 0 0 0 0 5.6173 -0.9056 0.3153 H 0 0 0 0 0 0 3.3855 -1.9945 0.2783 H 0 0 0 0 0 0 3.7508 2.9728 0.0329 H 0 0 0 0 0 0 -1.2023 3.0958 -0.5892 H 0 0 0 0 0 0 -2.0785 1.6243 -0.6384 H 0 0 0 0 0 0 -3.1327 0.6845 1.3770 H 0 0 0 0 0 0 -3.9917 1.1206 3.6452 H 0 0 0 0 0 0 -1.5238 4.6598 3.9003 H 0 0 0 0 0 0 -0.6752 4.2253 1.6149 H 0 0 0 0 0 0 -3.3755 1.2223 5.6609 H 0 0 0 0 0 0 -4.1649 3.1069 7.9024 H 0 0 0 0 0 0 -2.8626 0.2726 7.9586 H 0 0 0 0 0 0 -3.3529 1.2923 9.4064 H 0 0 0 0 0 0 -5.7290 1.2963 8.6024 H 0 0 0 0 0 0 -5.2423 0.2766 7.1533 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 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 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00424178 > 1.23104 > 9.16876e-05 > 1 > ZINC00424178-297 $$$$ ZINC00425636 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.5955 14.7852 0.6962 C 0 0 0 0 0 0 4.1961 14.5920 0.8321 O 0 0 0 0 0 0 3.6944 13.3109 0.7314 C 0 0 0 0 0 0 4.4999 12.1697 0.4989 C 0 0 0 0 0 0 3.9197 10.8915 0.4074 C 0 0 0 0 0 0 2.5271 10.7214 0.5452 C 0 0 0 0 0 0 1.7262 11.8603 0.7768 C 0 0 0 0 0 0 2.2966 13.1544 0.8714 C 0 0 0 0 0 0 1.5591 14.2989 1.0965 O 0 0 0 0 0 0 0.1519 14.1829 1.2425 C 0 0 0 0 0 0 1.9292 9.3916 0.4493 C 0 0 0 0 0 0 2.4800 8.1601 0.2345 C 0 0 0 0 0 0 1.3626 7.2810 0.2534 C 0 0 0 0 0 0 0.2246 7.9291 0.4632 N 0 0 0 0 0 0 0.5794 9.2770 0.5891 O 0 0 0 0 0 0 1.5293 5.8022 0.0518 C 0 0 0 0 0 0 2.6409 5.3055 -0.1360 O 0 0 0 0 0 0 0.3651 5.1358 0.1020 N 0 0 0 0 0 0 0.0819 3.7487 -0.0372 C 0 0 0 0 0 0 -1.2712 3.3598 0.0691 C 0 0 0 0 0 0 -1.6394 2.0065 -0.0563 C 0 0 0 0 0 0 -0.6568 1.0270 -0.2896 C 0 0 0 0 0 0 0.6946 1.4005 -0.3976 C 0 0 0 0 0 0 1.0659 2.7549 -0.2725 C 0 0 0 0 0 0 1.6381 0.4420 -0.6239 O 0 0 0 0 0 0 5.9483 14.4687 -0.2862 H 0 0 0 0 0 0 5.8225 15.8461 0.8010 H 0 0 0 0 0 0 6.1489 14.2522 1.4705 H 0 0 0 0 0 0 5.5700 12.2479 0.3866 H 0 0 0 0 0 0 4.5556 10.0370 0.2296 H 0 0 0 0 0 0 0.6619 11.7190 0.8807 H 0 0 0 0 0 0 -0.2734 15.1719 1.4128 H 0 0 0 0 0 0 -0.3107 13.7767 0.3420 H 0 0 0 0 0 0 -0.1106 13.5601 2.0987 H 0 0 0 0 0 0 3.5168 7.9029 0.0845 H 0 0 0 0 0 0 -0.4185 5.7530 0.2675 H 0 0 0 0 0 0 -2.0425 4.0954 0.2481 H 0 0 0 0 0 0 -2.6768 1.7173 0.0263 H 0 0 0 0 0 0 -0.9386 -0.0118 -0.3859 H 0 0 0 0 0 0 2.1100 3.0095 -0.3601 H 0 0 0 0 0 0 2.5179 0.7823 -0.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00425636 > 17.6838 > 0.000139943 > 1 > ZINC00425636-298 $$$$ ZINC00427775 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6747 -0.7864 0.1450 C 0 0 0 0 0 0 -2.4511 -0.0660 0.1345 O 0 0 0 0 0 0 -1.2723 -0.7762 0.0381 C 0 0 0 0 0 0 -1.2070 -2.1878 -0.0753 C 0 0 0 0 0 0 0.0346 -2.8492 -0.1705 C 0 0 0 0 0 0 1.2455 -2.1158 -0.1551 C 0 0 0 0 0 0 1.1746 -0.7142 -0.0424 C 0 0 0 0 0 0 -0.0622 -0.0484 0.0529 C 0 0 0 0 0 0 -0.0103 1.4131 0.1681 C 0 0 0 0 0 0 1.1558 2.0978 0.1895 C 0 0 0 0 0 0 2.4405 1.3860 0.0817 C 0 0 0 0 0 0 3.5371 1.9384 0.0853 O 0 0 0 0 0 0 2.3663 0.0474 -0.0243 N 0 0 0 0 0 0 3.2320 -0.4640 -0.0960 H 0 0 0 0 0 0 1.1820 3.6150 0.2980 C 0 0 0 0 0 0 1.5185 4.0897 1.7200 C 0 0 0 0 0 0 1.5303 5.5442 1.7857 N 0 0 0 0 0 0 1.2903 6.2652 2.8855 C 0 0 0 0 0 0 1.0092 5.7665 3.9738 O 0 0 0 0 0 0 1.3849 7.7281 2.7132 C 0 0 0 0 0 0 1.2090 8.7421 3.6146 C 0 0 0 0 0 0 1.4213 9.9593 2.9083 C 0 0 0 0 0 0 1.7124 9.6011 1.6227 C 0 0 0 0 0 0 1.6941 8.2461 1.4854 O 0 0 0 0 0 0 2.5012 -2.6802 -0.2437 O 0 0 0 0 0 0 2.5935 -4.0934 -0.3478 C 0 0 0 0 0 0 -4.5037 -0.0847 0.2370 H 0 0 0 0 0 0 -3.8171 -1.3442 -0.7815 H 0 0 0 0 0 0 -3.7275 -1.4709 0.9927 H 0 0 0 0 0 0 -2.1005 -2.7924 -0.0919 H 0 0 0 0 0 0 0.0290 -3.9248 -0.2550 H 0 0 0 0 0 0 -0.9514 1.9376 0.2407 H 0 0 0 0 0 0 1.9063 4.0085 -0.4174 H 0 0 0 0 0 0 0.2109 4.0113 -0.0014 H 0 0 0 0 0 0 0.7902 3.6838 2.4255 H 0 0 0 0 0 0 2.4977 3.7207 2.0299 H 0 0 0 0 0 0 1.7696 6.0673 0.9570 H 0 0 0 0 0 0 0.9577 8.6078 4.6571 H 0 0 0 0 0 0 1.3683 10.9678 3.2926 H 0 0 0 0 0 0 1.9463 10.1545 0.7242 H 0 0 0 0 0 0 2.1627 -4.5868 0.5246 H 0 0 0 0 0 0 2.1026 -4.4598 -1.2504 H 0 0 0 0 0 0 3.6431 -4.3823 -0.4040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00427775 > -2.31939 > 8.45404e-05 > 1 > ZINC00427775-299 $$$$ ZINC00429751 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5129 -0.8386 0.6446 C 0 0 0 0 0 0 2.1940 -0.1663 0.3107 C 0 0 0 0 0 0 2.0564 1.2286 0.4745 C 0 0 0 0 0 0 0.8384 1.8642 0.1691 C 0 0 0 0 0 0 -0.2510 1.1093 -0.3021 C 0 0 0 0 0 0 -0.1111 -0.2812 -0.4643 C 0 0 0 0 0 0 1.1132 -0.9513 -0.1626 C 0 0 0 0 0 0 1.1104 -2.3299 -0.3701 N 0 0 0 0 0 0 -0.0814 -2.7128 -0.8203 C 0 0 0 0 0 0 -1.3018 -1.4490 -1.0293 S 0 0 0 0 0 0 -0.3612 -4.0363 -1.1019 N 0 0 0 0 0 0 -1.6497 -4.5414 -0.9425 N 0 0 0 0 0 0 -1.8712 -5.6283 -0.1941 C 0 0 0 0 0 0 -0.9560 -6.2675 0.3249 O 0 0 0 0 0 0 -3.3025 -6.0693 -0.0866 C 0 0 0 0 0 0 -4.3577 -5.1287 -0.0514 C 0 0 0 0 0 0 -5.6946 -5.5597 0.0648 C 0 0 0 0 0 0 -6.0012 -6.9387 0.1575 C 0 0 0 0 0 0 -4.9419 -7.8737 0.1384 C 0 0 0 0 0 0 -3.6055 -7.4428 0.0234 C 0 0 0 0 0 0 -7.4048 -7.4298 0.2820 C 0 0 0 0 0 0 -7.7051 -8.6221 0.3634 O 0 0 0 0 0 0 -8.3121 -6.4359 0.2948 O 0 0 0 0 0 0 -9.6872 -6.7565 0.4108 C 0 0 0 0 0 0 3.9134 -1.3384 -0.2381 H 0 0 0 0 0 0 4.2555 -0.1239 0.9992 H 0 0 0 0 0 0 3.3648 -1.5908 1.4203 H 0 0 0 0 0 0 2.8874 1.8181 0.8363 H 0 0 0 0 0 0 0.7431 2.9343 0.2981 H 0 0 0 0 0 0 -1.1898 1.5886 -0.5389 H 0 0 0 0 0 0 0.3558 -4.6775 -0.7770 H 0 0 0 0 0 0 -2.3918 -4.0461 -1.4137 H 0 0 0 0 0 0 -4.1529 -4.0690 -0.0997 H 0 0 0 0 0 0 -6.4799 -4.8177 0.0885 H 0 0 0 0 0 0 -5.1505 -8.9320 0.2167 H 0 0 0 0 0 0 -2.8061 -8.1715 0.0186 H 0 0 0 0 0 0 -10.2836 -5.8445 0.4061 H 0 0 0 0 0 0 -10.0119 -7.3813 -0.4223 H 0 0 0 0 0 0 -9.8845 -7.2888 1.3423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 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 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 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00429751 > -2.83557 > 9.8899e-05 > 1 > ZINC00429751-300 $$$$ ZINC00433797 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.3728 5.5332 -1.0406 C 0 0 0 0 0 0 4.7653 4.3321 -0.1690 C 0 0 0 0 0 0 3.9038 3.0775 -0.4158 C 0 0 1 0 0 0 3.9418 2.8417 -1.4809 H 0 0 0 0 0 0 4.4775 1.8545 0.3317 C 0 0 0 0 0 0 3.6914 0.5557 0.0596 C 0 0 0 0 0 0 2.1943 0.7504 0.1113 C 0 0 0 0 0 0 1.6610 2.0108 0.0460 C 0 0 0 0 0 0 -0.0720 1.9831 0.0162 S 0 0 0 0 0 0 -0.1089 0.2318 0.0870 C 0 0 0 0 0 0 1.1788 -0.2725 0.1604 C 0 0 0 0 0 0 1.4481 -1.7444 0.2323 C 0 0 0 0 0 0 0.8271 -2.5769 -0.4191 O 0 0 0 0 0 0 2.3466 -2.1223 1.1321 N 0 0 0 0 0 0 -1.2563 -0.5019 0.0523 N 0 0 0 0 0 0 -2.5396 -0.1222 0.1794 C 0 0 0 0 0 0 -2.9193 1.0278 0.4009 O 0 0 0 0 0 0 -3.5271 -1.2525 0.0426 C 0 0 0 0 0 0 -4.9217 -0.9950 0.0655 C 0 0 0 0 0 0 -5.8422 -1.9831 -0.0543 N 0 0 0 0 0 0 -5.3601 -3.2383 -0.1982 C 0 0 0 0 0 0 -3.9735 -3.5060 -0.2205 C 0 0 0 0 0 0 -3.0531 -2.5218 -0.0992 N 0 0 0 0 0 0 2.4229 3.2926 -0.0344 C 0 0 0 0 0 0 4.4114 5.2823 -2.1011 H 0 0 0 0 0 0 3.3657 5.8840 -0.8146 H 0 0 0 0 0 0 5.0525 6.3694 -0.8747 H 0 0 0 0 0 0 4.7194 4.6153 0.8836 H 0 0 0 0 0 0 5.8105 4.0938 -0.3706 H 0 0 0 0 0 0 4.4496 2.0623 1.4023 H 0 0 0 0 0 0 5.5275 1.7039 0.0783 H 0 0 0 0 0 0 4.0282 -0.1955 0.7706 H 0 0 0 0 0 0 3.9642 0.1797 -0.9274 H 0 0 0 0 0 0 2.7793 -1.4304 1.7206 H 0 0 0 0 0 0 2.5205 -3.1078 1.2424 H 0 0 0 0 0 0 -1.1546 -1.5002 -0.1007 H 0 0 0 0 0 0 -5.3068 0.0084 0.1792 H 0 0 0 0 0 0 -6.0830 -4.0348 -0.2958 H 0 0 0 0 0 0 -3.6032 -4.5142 -0.3357 H 0 0 0 0 0 0 2.3597 3.7917 0.9332 H 0 0 0 0 0 0 1.9434 3.9583 -0.7529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 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 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00433797 > 3_S_24_5_2_4 > 30.1918 > 9.02391e-05 > 1 > 3_S_24_5_2_4 > 3_S_24_5_2_4 > ZINC00433797-301 $$$$ ZINC00438112 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0266 8.1764 -1.0886 C 0 0 0 0 0 0 1.6938 7.7200 -0.9052 O 0 0 0 0 0 0 1.4778 6.4042 -0.5333 C 0 0 0 0 0 0 2.5389 5.4782 -0.3916 C 0 0 0 0 0 0 2.2870 4.1536 -0.0090 C 0 0 0 0 0 0 0.9709 3.7211 0.2228 C 0 0 0 0 0 0 0.7595 2.3743 0.5862 C 0 0 0 0 0 0 -0.5421 1.8940 0.8066 C 0 0 0 0 0 0 -1.6355 2.7619 0.6559 C 0 0 0 0 0 0 -1.4272 4.1065 0.2951 C 0 0 0 0 0 0 -0.1200 4.6234 0.0837 C 0 0 0 0 0 0 0.1408 5.9846 -0.2794 C 0 0 0 0 0 0 -0.9094 7.0227 -0.4225 C 0 0 0 0 0 0 -1.9219 7.1276 0.3629 N 0 0 0 0 0 0 -2.7823 8.1432 0.1212 N 0 0 0 0 0 0 -3.8857 8.3885 0.8483 C 0 0 0 0 0 0 -4.2517 7.6771 1.7834 O 0 0 0 0 0 0 -4.7347 9.5997 0.4536 C 0 0 0 0 0 0 -3.8502 10.7983 0.3250 C 0 0 0 0 0 0 -3.2480 11.1253 -0.8278 N 0 0 0 0 0 0 -2.4540 12.2547 -0.7029 N 0 0 0 0 0 0 -2.4931 12.7556 0.5320 C 0 0 0 0 0 0 -3.5058 11.8838 1.6686 S 0 0 0 0 0 0 -1.7933 13.8815 0.9085 N 0 0 0 0 0 0 3.0102 9.2357 -1.3446 H 0 0 0 0 0 0 3.6155 8.0686 -0.1766 H 0 0 0 0 0 0 3.5205 7.6491 -1.9058 H 0 0 0 0 0 0 3.5658 5.7572 -0.5681 H 0 0 0 0 0 0 3.1136 3.4659 0.0958 H 0 0 0 0 0 0 1.5961 1.6995 0.6947 H 0 0 0 0 0 0 -0.7018 0.8624 1.0850 H 0 0 0 0 0 0 -2.6405 2.3993 0.8174 H 0 0 0 0 0 0 -2.3080 4.7182 0.1844 H 0 0 0 0 0 0 -0.7764 7.7484 -1.2269 H 0 0 0 0 0 0 -2.5294 8.7728 -0.6302 H 0 0 0 0 0 0 -5.2428 9.4060 -0.4909 H 0 0 0 0 0 0 -5.4961 9.7867 1.2110 H 0 0 0 0 0 0 -1.3821 14.4469 0.1817 H 0 0 0 0 0 0 -2.0212 14.3477 1.7725 H 0 0 0 0 0 0 1 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 12 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00438112 > 12.8918 > 6.09354e-05 > 1 > ZINC00438112-302 $$$$ ZINC00444406 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 8.7112 2.9822 -0.1159 C 0 0 0 0 0 0 7.3967 3.6211 0.3611 C 0 0 0 0 0 0 6.1826 2.7092 0.1633 C 0 0 0 0 0 0 6.3265 1.4887 0.1825 O 0 0 0 0 0 0 5.0045 3.3347 -0.0028 N 0 0 0 0 0 0 3.7133 2.7785 -0.2142 C 0 0 0 0 0 0 2.6009 3.6048 0.0469 C 0 0 0 0 0 0 1.2905 3.1317 -0.1552 C 0 0 0 0 0 0 1.0701 1.8209 -0.6406 C 0 0 0 0 0 0 2.1825 0.9956 -0.9047 C 0 0 0 0 0 0 3.4925 1.4690 -0.7020 C 0 0 0 0 0 0 -0.2199 1.2635 -0.8524 N 0 0 0 0 0 0 -1.4098 1.8794 -0.9544 C 0 0 0 0 0 0 -1.5750 3.0965 -0.9870 O 0 0 0 0 0 0 -2.5773 0.9545 -1.1464 C 0 0 0 0 0 0 -2.6437 -0.2909 -0.4862 C 0 0 0 0 0 0 -3.7592 -1.1308 -0.6636 C 0 0 0 0 0 0 -4.8380 -0.7458 -1.5013 C 0 0 0 0 0 0 -4.7762 0.5106 -2.1631 C 0 0 0 0 0 0 -3.6549 1.3482 -1.9660 C 0 0 0 0 0 0 -5.8582 0.9747 -3.0547 N 0 3 0 0 0 0 -6.1333 2.1709 -3.0363 O 0 0 0 0 0 0 -6.3967 0.1653 -3.8031 O 0 5 0 0 0 0 -5.9600 -1.5310 -1.6763 O 0 0 0 0 0 0 -6.0055 -2.8147 -1.0704 C 0 0 0 0 0 0 8.9421 2.0813 0.4545 H 0 0 0 0 0 0 8.6551 2.7019 -1.1684 H 0 0 0 0 0 0 9.5468 3.6716 0.0025 H 0 0 0 0 0 0 7.2400 4.5579 -0.1745 H 0 0 0 0 0 0 7.4713 3.8683 1.4204 H 0 0 0 0 0 0 5.0366 4.3377 0.0793 H 0 0 0 0 0 0 2.7376 4.6107 0.4157 H 0 0 0 0 0 0 0.4700 3.7944 0.0763 H 0 0 0 0 0 0 2.0480 -0.0100 -1.2753 H 0 0 0 0 0 0 4.3149 0.8094 -0.9354 H 0 0 0 0 0 0 -0.2534 0.2659 -0.9808 H 0 0 0 0 0 0 -1.8524 -0.6063 0.1792 H 0 0 0 0 0 0 -3.7677 -2.0681 -0.1286 H 0 0 0 0 0 0 -3.6217 2.3090 -2.4620 H 0 0 0 0 0 0 -5.1849 -3.4476 -1.4109 H 0 0 0 0 0 0 -5.9836 -2.7436 0.0178 H 0 0 0 0 0 0 -6.9370 -3.3081 -1.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 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 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00444406 > 22.0619 > 8.59099e-05 > 1 > ZINC00444406-303 $$$$ ZINC00444408 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.8955 3.8016 0.2678 C 0 0 0 0 0 0 8.7115 2.9316 -0.1755 C 0 0 0 0 0 0 7.3795 3.7056 -0.1988 C 0 0 0 0 0 0 6.1777 2.8369 -0.5868 C 0 0 0 0 0 0 6.3503 1.8074 -1.2352 O 0 0 0 0 0 0 4.9792 3.2945 -0.1839 N 0 0 0 0 0 0 3.6830 2.7395 -0.3733 C 0 0 0 0 0 0 2.5801 3.5727 -0.0937 C 0 0 0 0 0 0 1.2628 3.0994 -0.2432 C 0 0 0 0 0 0 1.0237 1.7748 -0.6798 C 0 0 0 0 0 0 2.1260 0.9351 -0.9406 C 0 0 0 0 0 0 3.4431 1.4083 -0.7892 C 0 0 0 0 0 0 -0.2728 1.2157 -0.8440 N 0 0 0 0 0 0 -1.4695 1.8250 -0.8973 C 0 0 0 0 0 0 -1.6445 3.0415 -0.9108 O 0 0 0 0 0 0 -2.6373 0.8917 -1.0537 C 0 0 0 0 0 0 -2.6681 -0.3607 -0.3973 C 0 0 0 0 0 0 -3.7811 -1.2136 -0.5427 C 0 0 0 0 0 0 -4.8877 -0.8308 -1.3362 C 0 0 0 0 0 0 -4.8587 0.4291 -1.9773 C 0 0 0 0 0 0 -3.7473 1.2835 -1.8326 C 0 0 0 0 0 0 -6.0531 -1.7269 -1.4868 N 0 3 0 0 0 0 -6.9900 -1.3480 -2.1824 O 0 0 0 0 0 0 -6.0276 -2.8102 -0.9110 O 0 5 0 0 0 0 10.8208 3.2245 0.2688 H 0 0 0 0 0 0 10.0362 4.6496 -0.4030 H 0 0 0 0 0 0 9.7474 4.1901 1.2758 H 0 0 0 0 0 0 8.6250 2.0716 0.4906 H 0 0 0 0 0 0 8.9177 2.5259 -1.1676 H 0 0 0 0 0 0 7.4448 4.5312 -0.9081 H 0 0 0 0 0 0 7.1997 4.1429 0.7839 H 0 0 0 0 0 0 5.0025 4.1823 0.2902 H 0 0 0 0 0 0 2.7295 4.5902 0.2364 H 0 0 0 0 0 0 0.4528 3.7743 -0.0109 H 0 0 0 0 0 0 1.9780 -0.0845 -1.2649 H 0 0 0 0 0 0 4.2523 0.7244 -0.9948 H 0 0 0 0 0 0 -0.3095 0.2187 -0.9750 H 0 0 0 0 0 0 -1.8497 -0.6731 0.2357 H 0 0 0 0 0 0 -3.7891 -2.1673 -0.0338 H 0 0 0 0 0 0 -5.6961 0.7476 -2.5819 H 0 0 0 0 0 0 -3.7458 2.2479 -2.3231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00444408 > 17.6737 > 0.000187661 > 1 > ZINC00444408-304 $$$$ ZINC00444432 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0232 5.1501 -2.7410 C 0 0 0 0 0 0 0.0001 4.3706 -1.4161 C 0 0 0 0 0 0 -1.3451 3.7198 -1.0813 C 0 0 0 0 0 0 -2.3873 4.2245 -1.4944 O 0 0 0 0 0 0 -1.2834 2.5984 -0.3424 N 0 0 0 0 0 0 -2.3422 1.7712 0.1262 C 0 0 0 0 0 0 -2.0132 0.4558 0.5136 C 0 0 0 0 0 0 -3.0088 -0.4141 0.9952 C 0 0 0 0 0 0 -4.3416 0.0233 1.1049 C 0 0 0 0 0 0 -4.6871 1.3472 0.7434 C 0 0 0 0 0 0 -3.6827 2.2102 0.2551 C 0 0 0 0 0 0 -6.0087 1.8672 0.8109 N 0 0 0 0 0 0 -7.0897 1.3845 1.4460 C 0 0 0 0 0 0 -7.0911 0.4162 2.2030 O 0 0 0 0 0 0 -8.3373 2.1993 1.2595 C 0 0 0 0 0 0 -8.6258 2.8262 0.0275 C 0 0 0 0 0 0 -9.8107 3.5681 -0.1284 C 0 0 0 0 0 0 -10.7304 3.6922 0.9355 C 0 0 0 0 0 0 -10.4550 3.0613 2.1825 C 0 0 0 0 0 0 -9.2640 2.3117 2.3176 C 0 0 0 0 0 0 -11.3668 3.1524 3.3437 N 0 3 0 0 0 0 -11.4713 2.1647 4.0636 O 0 0 0 0 0 0 -11.9512 4.2102 3.5547 O 0 5 0 0 0 0 -12.0064 4.4832 0.6896 C 0 0 0 0 0 0 0.9583 5.5664 -2.9671 H 0 0 0 0 0 0 -0.3136 4.5071 -3.5728 H 0 0 0 0 0 0 -0.7322 5.9782 -2.6998 H 0 0 0 0 0 0 0.2686 5.0415 -0.5996 H 0 0 0 0 0 0 0.7746 3.6047 -1.4657 H 0 0 0 0 0 0 -0.3535 2.2715 -0.1365 H 0 0 0 0 0 0 -0.9976 0.0957 0.4359 H 0 0 0 0 0 0 -2.7527 -1.4244 1.2795 H 0 0 0 0 0 0 -5.0801 -0.6771 1.4662 H 0 0 0 0 0 0 -3.9544 3.2207 -0.0091 H 0 0 0 0 0 0 -6.1601 2.7426 0.3367 H 0 0 0 0 0 0 -7.9539 2.7307 -0.8139 H 0 0 0 0 0 0 -10.0160 4.0353 -1.0814 H 0 0 0 0 0 0 -9.0551 1.8189 3.2579 H 0 0 0 0 0 0 -11.9674 5.4408 1.2099 H 0 0 0 0 0 0 -12.1538 4.6857 -0.3715 H 0 0 0 0 0 0 -12.8798 3.9330 1.0415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00444432 > 22.171 > 4.74117e-05 > 1 > ZINC00444432-305 $$$$ ZINC00444455 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -12.1886 -3.1055 1.5464 C 0 0 0 0 0 0 -10.6821 -2.8146 1.5222 C 0 0 0 0 0 0 -10.3635 -1.3123 1.6469 C 0 0 0 0 0 0 -8.8648 -0.9999 1.5695 C 0 0 0 0 0 0 -8.0420 -1.8701 1.8456 O 0 0 0 0 0 0 -8.5528 0.2571 1.2090 N 0 0 0 0 0 0 -7.2746 0.8570 1.0397 C 0 0 0 0 0 0 -7.2192 2.2659 1.0227 C 0 0 0 0 0 0 -5.9945 2.9363 0.8424 C 0 0 0 0 0 0 -4.7974 2.2035 0.6615 C 0 0 0 0 0 0 -4.8536 0.7945 0.6748 C 0 0 0 0 0 0 -6.0784 0.1246 0.8549 C 0 0 0 0 0 0 -3.5186 2.7988 0.4856 N 0 0 0 0 0 0 -3.1862 4.0731 0.2214 C 0 0 0 0 0 0 -3.9797 4.9999 0.0720 O 0 0 0 0 0 0 -1.7354 4.3150 0.1013 C 0 0 0 0 0 0 -1.0475 5.4735 -0.1543 C 0 0 0 0 0 0 0.3377 5.1402 -0.1623 C 0 0 0 0 0 0 0.3808 3.7977 0.0900 C 0 0 0 0 0 0 -0.8644 3.2704 0.2542 O 0 0 0 0 0 0 1.5738 3.0077 0.1774 N 0 3 0 0 0 0 2.6551 3.5658 0.0187 O 0 0 0 0 0 0 1.4468 1.8099 0.4068 O 0 5 0 0 0 0 -12.3774 -4.1761 1.4603 H 0 0 0 0 0 0 -12.6425 -2.7643 2.4773 H 0 0 0 0 0 0 -12.7017 -2.6121 0.7204 H 0 0 0 0 0 0 -10.2528 -3.2054 0.5982 H 0 0 0 0 0 0 -10.1992 -3.3608 2.3344 H 0 0 0 0 0 0 -10.7409 -0.9326 2.5968 H 0 0 0 0 0 0 -10.8813 -0.7673 0.8570 H 0 0 0 0 0 0 -9.3395 0.8724 1.0825 H 0 0 0 0 0 0 -8.1158 2.8528 1.1571 H 0 0 0 0 0 0 -6.0036 4.0154 0.8539 H 0 0 0 0 0 0 -3.9576 0.2062 0.5403 H 0 0 0 0 0 0 -6.0741 -0.9550 0.8406 H 0 0 0 0 0 0 -2.7274 2.1753 0.5335 H 0 0 0 0 0 0 -1.5022 6.4413 -0.3148 H 0 0 0 0 0 0 1.1884 5.7855 -0.3287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00444455 > 17.0325 > 0.000171134 > 1 > ZINC00444455-306 $$$$ ZINC00444594 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.1216 5.2337 -1.3089 C 0 0 0 0 0 0 6.7548 5.4951 -0.6552 C 0 0 0 0 0 0 5.8095 4.2939 -0.7460 C 0 0 0 0 0 0 6.2716 3.1560 -0.7916 O 0 0 0 0 0 0 4.4969 4.5842 -0.7495 N 0 0 0 0 0 0 3.3810 3.7069 -0.8304 C 0 0 0 0 0 0 2.1293 4.2121 -0.4221 C 0 0 0 0 0 0 0.9738 3.4108 -0.4886 C 0 0 0 0 0 0 1.0489 2.0870 -0.9827 C 0 0 0 0 0 0 2.2999 1.5823 -1.3933 C 0 0 0 0 0 0 3.4550 2.3840 -1.3264 C 0 0 0 0 0 0 -0.0665 1.2103 -1.0630 N 0 0 0 0 0 0 -1.3795 1.4929 -1.0216 C 0 0 0 0 0 0 -1.8580 2.6253 -1.0109 O 0 0 0 0 0 0 -2.2782 0.2911 -1.1037 C 0 0 0 0 0 0 -1.9420 -0.9191 -0.4587 C 0 0 0 0 0 0 -2.8079 -2.0265 -0.5380 C 0 0 0 0 0 0 -4.0265 -1.9555 -1.2518 C 0 0 0 0 0 0 -4.3806 -0.7260 -1.8776 C 0 0 0 0 0 0 -3.5040 0.3789 -1.7956 C 0 0 0 0 0 0 -5.6942 -0.5401 -2.6218 C 0 0 0 0 0 0 -4.8840 -3.1602 -1.3053 N 0 3 0 0 0 0 -4.8916 -3.8943 -0.3221 O 0 0 0 0 0 0 -5.5161 -3.3937 -2.3301 O 0 5 0 0 0 0 8.6508 4.4226 -0.8067 H 0 0 0 0 0 0 8.0112 4.9569 -2.3581 H 0 0 0 0 0 0 8.7537 6.1201 -1.2616 H 0 0 0 0 0 0 6.2914 6.3604 -1.1301 H 0 0 0 0 0 0 6.8924 5.7447 0.3971 H 0 0 0 0 0 0 4.2741 5.5592 -0.6343 H 0 0 0 0 0 0 2.0402 5.2194 -0.0427 H 0 0 0 0 0 0 0.0410 3.8342 -0.1474 H 0 0 0 0 0 0 2.3905 0.5756 -1.7739 H 0 0 0 0 0 0 4.3881 1.9624 -1.6693 H 0 0 0 0 0 0 0.1450 0.2372 -1.2082 H 0 0 0 0 0 0 -1.0293 -1.0072 0.1134 H 0 0 0 0 0 0 -2.5368 -2.9481 -0.0426 H 0 0 0 0 0 0 -3.7718 1.3161 -2.2654 H 0 0 0 0 0 0 -5.6684 -1.0630 -3.5785 H 0 0 0 0 0 0 -6.5312 -0.9250 -2.0382 H 0 0 0 0 0 0 -5.8940 0.5129 -2.8227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00444594 > 21.0124 > 0.000118445 > 1 > ZINC00444594-307 $$$$ ZINC00449951 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.7981 -6.4356 0.6105 C 0 0 0 0 0 0 -3.7104 -7.5046 0.6905 C 0 0 0 0 0 0 -5.0507 -7.3185 0.3086 C 0 0 0 0 0 0 -5.4783 -6.0616 -0.1593 C 0 0 0 0 0 0 -4.5667 -4.9913 -0.2405 C 0 0 0 0 0 0 -3.2180 -5.1668 0.1561 C 0 0 0 0 0 0 -2.2303 -4.1458 0.0871 N 0 0 0 0 0 0 -2.3873 -2.8044 0.0404 C 0 0 0 0 0 0 -3.4920 -2.2609 0.0664 O 0 0 0 0 0 0 -1.1289 -2.0602 -0.0274 C 0 0 0 0 0 0 -1.1448 -0.7105 -0.0876 C 0 0 0 0 0 0 -0.0554 0.2117 -0.1613 C 0 0 0 0 0 0 -0.0063 1.5811 -0.1881 C 0 0 0 0 0 0 1.3691 1.9455 -0.2552 C 0 0 0 0 0 0 2.0441 0.7600 -0.2758 C 0 0 0 0 0 0 1.2053 -0.3033 -0.2073 O 0 0 0 0 0 0 3.4251 0.5720 -0.3142 N 0 0 0 0 0 0 4.2282 1.4856 -1.1252 C 0 0 0 0 0 0 5.7329 1.3216 -0.8388 C 0 0 0 0 0 0 6.1135 -0.0424 -0.9802 O 0 0 0 0 0 0 5.4323 -0.8666 -0.0397 C 0 0 0 0 0 0 3.9133 -0.8064 -0.2842 C 0 0 0 0 0 0 0.0893 -2.8054 -0.0245 C 0 0 0 0 0 0 1.0252 -3.4881 -0.0104 N 0 0 0 0 0 0 -5.9238 -8.3612 0.3914 O 0 0 0 0 0 0 -1.7736 -6.6040 0.9093 H 0 0 0 0 0 0 -3.3817 -8.4706 1.0455 H 0 0 0 0 0 0 -6.5024 -5.9038 -0.4633 H 0 0 0 0 0 0 -4.9277 -4.0470 -0.6189 H 0 0 0 0 0 0 -1.2804 -4.4862 0.1281 H 0 0 0 0 0 0 -2.1106 -0.2238 -0.0831 H 0 0 0 0 0 0 -0.8587 2.2437 -0.1553 H 0 0 0 0 0 0 1.7955 2.9367 -0.2785 H 0 0 0 0 0 0 4.0312 1.2833 -2.1790 H 0 0 0 0 0 0 3.9412 2.5208 -0.9410 H 0 0 0 0 0 0 5.9759 1.6764 0.1642 H 0 0 0 0 0 0 6.3137 1.9260 -1.5358 H 0 0 0 0 0 0 5.6718 -0.5519 0.9774 H 0 0 0 0 0 0 5.7861 -1.8926 -0.1433 H 0 0 0 0 0 0 3.3980 -1.3730 0.4931 H 0 0 0 0 0 0 3.6738 -1.2865 -1.2341 H 0 0 0 0 0 0 -6.8039 -8.1440 0.1259 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 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 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 3 0 0 0 25 42 1 0 0 0 M END > ZINC00449951 > 9.84036 > 5.63977e-05 > 1 > ZINC00449951-308 $$$$ ZINC00452803 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9692 6.7836 1.3292 C 0 0 0 0 0 0 2.4434 5.6894 0.4236 C 0 0 0 0 0 0 3.0687 4.4259 0.4030 C 0 0 0 0 0 0 2.5764 3.4068 -0.4353 C 0 0 0 0 0 0 1.4573 3.6454 -1.2598 C 0 0 0 0 0 0 0.8275 4.9071 -1.2324 C 0 0 0 0 0 0 1.3196 5.9263 -0.3941 C 0 0 0 0 0 0 0.9257 2.5480 -2.1593 C 0 0 0 0 0 0 -0.3194 1.5841 -1.2606 S 0 0 0 0 0 0 -0.7670 0.3756 -2.5519 C 0 0 0 0 0 0 -1.8310 -0.6454 -2.1397 C 0 0 0 0 0 0 -2.1161 -1.5498 -2.9210 O 0 0 0 0 0 0 -2.3811 -0.4793 -0.9245 N 0 0 0 0 0 0 -3.3738 -1.2448 -0.2558 C 0 0 0 0 0 0 -4.2267 -2.1688 -0.9057 C 0 0 0 0 0 0 -5.1968 -2.8804 -0.1726 C 0 0 0 0 0 0 -5.3294 -2.6846 1.2208 C 0 0 0 0 0 0 -4.4974 -1.7431 1.8615 C 0 0 0 0 0 0 -3.5271 -1.0309 1.1301 C 0 0 0 0 0 0 -6.3644 -3.4266 2.0141 C 0 0 0 0 0 0 -6.8982 -2.9435 3.0051 O 0 0 0 0 0 0 -6.6167 -4.6698 1.6261 N 0 0 0 0 0 0 4.0446 6.6827 1.4784 H 0 0 0 0 0 0 2.7806 7.7682 0.9006 H 0 0 0 0 0 0 2.4805 6.7325 2.3024 H 0 0 0 0 0 0 3.9252 4.2314 1.0323 H 0 0 0 0 0 0 3.0578 2.4397 -0.4390 H 0 0 0 0 0 0 -0.0385 5.0958 -1.8501 H 0 0 0 0 0 0 0.8278 6.8883 -0.3792 H 0 0 0 0 0 0 1.7407 1.8971 -2.4782 H 0 0 0 0 0 0 0.4836 2.9810 -3.0574 H 0 0 0 0 0 0 -1.1293 0.9100 -3.4303 H 0 0 0 0 0 0 0.1284 -0.1676 -2.8554 H 0 0 0 0 0 0 -1.9792 0.2893 -0.4047 H 0 0 0 0 0 0 -4.1656 -2.3399 -1.9698 H 0 0 0 0 0 0 -5.8469 -3.5649 -0.6968 H 0 0 0 0 0 0 -4.6055 -1.5681 2.9231 H 0 0 0 0 0 0 -2.9004 -0.3193 1.6482 H 0 0 0 0 0 0 -6.1112 -5.0613 0.8499 H 0 0 0 0 0 0 -7.2831 -5.2035 2.1588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00452803 > -22.3545 > 9.8816e-05 > 1 > ZINC00452803-309 $$$$ ZINC00454299 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5071 8.4717 0.0272 C 0 0 0 0 0 0 -0.7312 7.7232 -0.3653 C 0 0 0 0 0 0 -1.6203 8.3392 -1.0725 N 0 0 0 0 0 0 -2.7480 7.5718 -1.3945 N 0 0 2 0 0 0 -4.2662 7.9897 -0.7054 S 0 0 0 0 0 0 -5.2535 7.0530 -1.2608 O 0 0 0 0 0 0 -4.0676 8.0884 0.7489 O 0 0 0 0 0 0 -4.5678 9.6308 -1.3598 C 0 0 0 0 0 0 -4.0230 10.7528 -0.7047 C 0 0 0 0 0 0 -4.2629 12.0445 -1.2157 C 0 0 0 0 0 0 -5.0475 12.2075 -2.3760 C 0 0 0 0 0 0 -5.5930 11.0820 -3.0274 C 0 0 0 0 0 0 -5.3537 9.7892 -2.5185 C 0 0 0 0 0 0 -0.8523 6.3246 0.0875 C 0 0 0 0 0 0 -1.5928 6.0111 1.2450 C 0 0 0 0 0 0 -1.7162 4.6740 1.6681 C 0 0 0 0 0 0 -1.0872 3.6339 0.9512 C 0 0 0 0 0 0 -0.3443 3.9530 -0.2117 C 0 0 0 0 0 0 -0.2249 5.2908 -0.6357 C 0 0 0 0 0 0 -1.2745 2.3080 1.4287 N 0 0 0 0 0 0 -0.5581 1.2013 1.1664 C 0 0 0 0 0 0 0.4383 1.1627 0.4502 O 0 0 0 0 0 0 -1.0379 -0.0754 1.8430 C 0 0 0 0 0 0 1.3965 7.9770 -0.3630 H 0 0 0 0 0 0 0.4984 9.4935 -0.3545 H 0 0 0 0 0 0 0.5969 8.5214 1.1123 H 0 0 0 0 0 0 -2.5760 6.5797 -1.2388 H 0 0 0 0 0 0 -3.4211 10.6095 0.1811 H 0 0 0 0 0 0 -3.8448 12.9078 -0.7184 H 0 0 0 0 0 0 -5.2311 13.1982 -2.7674 H 0 0 0 0 0 0 -6.1943 11.2094 -3.9162 H 0 0 0 0 0 0 -5.7662 8.9186 -3.0076 H 0 0 0 0 0 0 -2.0793 6.7975 1.8058 H 0 0 0 0 0 0 -2.2971 4.4606 2.5537 H 0 0 0 0 0 0 0.1368 3.1868 -0.8014 H 0 0 0 0 0 0 0.3458 5.5183 -1.5250 H 0 0 0 0 0 0 -2.0234 2.1869 2.0912 H 0 0 0 0 0 0 -0.4148 -0.9191 1.5446 H 0 0 0 0 0 0 -0.9814 0.0207 2.9271 H 0 0 0 0 0 0 -2.0666 -0.2975 1.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00454299 > 10.1262 > 0.000148938 > 1 > 4_R_5_3_27 > 4_R_5_3_27 > ZINC00454299-310 $$$$ ZINC00457156 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 0.1369 -4.4315 0.1033 C 0 0 0 0 0 0 0.0736 -2.9203 0.0235 C 0 0 0 0 0 0 -1.1698 -2.2607 0.0708 C 0 0 0 0 0 0 -1.2280 -0.8559 -0.0081 C 0 0 0 0 0 0 -0.0476 -0.0869 -0.1338 C 0 0 0 0 0 0 1.1976 -0.7614 -0.1875 C 0 0 0 0 0 0 1.2562 -2.1669 -0.1098 C 0 0 0 0 0 0 -0.1613 1.4029 -0.1993 C 0 0 0 0 0 0 -1.2340 1.9457 -0.4723 O 0 0 0 0 0 0 1.0452 2.2069 0.1066 C 0 0 0 0 0 0 1.1047 3.5230 -0.1710 C 0 0 0 0 0 0 2.1981 4.3446 0.0809 N 0 0 0 0 0 0 2.2434 5.6929 0.0539 C 0 0 0 0 0 0 1.0871 6.4987 -0.0916 C 0 0 0 0 0 0 1.1958 7.9039 -0.1084 C 0 0 0 0 0 0 2.4586 8.5085 0.0264 C 0 0 0 0 0 0 3.6151 7.7206 0.1726 C 0 0 0 0 0 0 3.5036 6.3157 0.1909 C 0 0 0 0 0 0 2.5907 10.2941 -0.0205 S 0 0 0 0 0 0 1.8731 10.8682 1.1239 O 0 0 0 0 0 0 3.9860 10.6515 -0.3071 O 0 0 0 0 0 0 1.7050 10.7060 -1.4110 N 0 0 0 0 0 0 0.0694 -4.8636 -0.8953 H 0 0 0 0 0 0 1.0720 -4.7597 0.5580 H 0 0 0 0 0 0 -0.6842 -4.8241 0.7039 H 0 0 0 0 0 0 -2.0853 -2.8269 0.1663 H 0 0 0 0 0 0 -2.1915 -0.3662 0.0309 H 0 0 0 0 0 0 2.1245 -0.2228 -0.3108 H 0 0 0 0 0 0 2.2141 -2.6648 -0.1589 H 0 0 0 0 0 0 1.8851 1.7164 0.5706 H 0 0 0 0 0 0 0.2627 4.0150 -0.6380 H 0 0 0 0 0 0 3.0576 3.8941 0.3613 H 0 0 0 0 0 0 0.1035 6.0639 -0.1797 H 0 0 0 0 0 0 0.3182 8.5245 -0.2171 H 0 0 0 0 0 0 4.5793 8.1978 0.2718 H 0 0 0 0 0 0 4.3991 5.7226 0.3051 H 0 0 0 0 0 0 1.5016 11.7024 -1.3708 H 0 0 0 0 0 0 2.2670 10.4881 -2.2305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 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 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00457156 > 4.91626 > 0.000113141 > 1 > ZINC00457156-311 $$$$ ZINC00460879 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 11.7882 9.6549 -2.7511 C 0 0 0 0 0 0 11.1874 8.2570 -2.5518 C 0 0 0 0 0 0 10.1517 8.2107 -1.4120 C 0 0 0 0 0 0 9.5016 6.8335 -1.2371 C 0 0 0 0 0 0 10.0874 5.8264 -1.6273 O 0 0 0 0 0 0 8.3011 6.8332 -0.6313 N 0 0 0 0 0 0 7.4393 5.7438 -0.3243 C 0 0 0 0 0 0 7.5536 4.4565 -0.9042 C 0 0 0 0 0 0 6.6467 3.4366 -0.5572 C 0 0 0 0 0 0 5.6095 3.6886 0.3597 C 0 0 0 0 0 0 5.4892 4.9682 0.9386 C 0 0 0 0 0 0 6.3952 5.9894 0.5937 C 0 0 0 0 0 0 4.7392 2.6817 0.6868 O 0 0 0 0 0 0 3.4136 2.8771 0.3993 C 0 0 0 0 0 0 2.9859 3.0805 -0.9438 C 0 0 0 0 0 0 1.6178 3.2768 -1.2532 C 0 0 0 0 0 0 0.7161 3.2557 -0.1775 C 0 0 0 0 0 0 1.1261 3.0538 1.1184 C 0 0 0 0 0 0 2.4735 2.8556 1.4578 C 0 0 0 0 0 0 -0.0840 3.0911 1.9743 C 0 0 0 0 0 0 -0.1196 2.9548 3.1934 O 0 0 0 0 0 0 -1.1152 3.3081 1.1390 N 0 0 0 0 0 0 -0.7585 3.4216 -0.1524 C 0 0 0 0 0 0 -1.4872 3.6228 -1.1193 O 0 0 0 0 0 0 12.5186 9.6502 -3.5609 H 0 0 0 0 0 0 11.0192 10.3853 -3.0041 H 0 0 0 0 0 0 12.2967 9.9990 -1.8500 H 0 0 0 0 0 0 11.9915 7.5481 -2.3459 H 0 0 0 0 0 0 10.7240 7.9259 -3.4826 H 0 0 0 0 0 0 9.3732 8.9502 -1.6024 H 0 0 0 0 0 0 10.6274 8.4835 -0.4696 H 0 0 0 0 0 0 7.9852 7.7354 -0.3164 H 0 0 0 0 0 0 8.3249 4.2242 -1.6227 H 0 0 0 0 0 0 6.7454 2.4566 -1.0001 H 0 0 0 0 0 0 4.6987 5.1652 1.6477 H 0 0 0 0 0 0 6.2808 6.9618 1.0494 H 0 0 0 0 0 0 3.7167 3.0859 -1.7396 H 0 0 0 0 0 0 1.2777 3.4335 -2.2672 H 0 0 0 0 0 0 2.7761 2.6943 2.4827 H 0 0 0 0 0 0 -2.0657 3.3795 1.4516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00460879 > -0.208632 > 0.00016532 > 1 > ZINC00460879-312 $$$$ ZINC00461594 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.2330 4.3968 -0.3369 C 0 0 0 0 0 0 1.0683 3.6076 -0.5283 O 0 0 0 0 0 0 1.1614 2.2499 -0.3135 C 0 0 0 0 0 0 -0.0161 1.4954 -0.4845 C 0 0 0 0 0 0 -0.0163 0.1014 -0.2868 C 0 0 0 0 0 0 1.1709 -0.5589 0.0868 C 0 0 0 0 0 0 2.3549 0.1853 0.2594 C 0 0 0 0 0 0 2.3527 1.5800 0.0619 C 0 0 0 0 0 0 1.1769 -2.0621 0.2902 C 0 0 0 0 0 0 1.4884 -2.8123 -1.0170 C 0 0 0 0 0 0 1.4794 -4.3349 -0.8620 C 0 0 0 0 0 0 1.4643 -4.8391 0.2583 O 0 0 0 0 0 0 1.5036 -5.0315 -2.0122 N 0 0 0 0 0 0 1.5036 -6.4386 -2.2217 C 0 0 0 0 0 0 1.8463 -6.8933 -3.5152 C 0 0 0 0 0 0 1.8577 -8.2712 -3.8098 C 0 0 0 0 0 0 1.5225 -9.2012 -2.8097 C 0 0 0 0 0 0 1.1671 -8.7658 -1.5200 C 0 0 0 0 0 0 1.1541 -7.3872 -1.2266 C 0 0 0 0 0 0 1.5294 -10.9470 -3.2077 S 0 0 0 0 0 0 2.7703 -11.2834 -3.9165 O 0 0 0 0 0 0 1.0877 -11.7052 -2.0303 O 0 0 0 0 0 0 0.2724 -11.0717 -4.3432 N 0 0 0 0 0 0 2.5972 4.3277 0.6891 H 0 0 0 0 0 0 3.0286 4.1063 -1.0242 H 0 0 0 0 0 0 1.9949 5.4424 -0.5320 H 0 0 0 0 0 0 -0.9299 1.9959 -0.7694 H 0 0 0 0 0 0 -0.9317 -0.4559 -0.4228 H 0 0 0 0 0 0 3.2712 -0.3108 0.5451 H 0 0 0 0 0 0 3.2796 2.1133 0.2053 H 0 0 0 0 0 0 1.9112 -2.3162 1.0566 H 0 0 0 0 0 0 0.2089 -2.3756 0.6846 H 0 0 0 0 0 0 0.7574 -2.5318 -1.7761 H 0 0 0 0 0 0 2.4676 -2.5090 -1.3885 H 0 0 0 0 0 0 1.5731 -4.4696 -2.8452 H 0 0 0 0 0 0 2.1104 -6.1923 -4.2937 H 0 0 0 0 0 0 2.1238 -8.6278 -4.7946 H 0 0 0 0 0 0 0.9061 -9.4881 -0.7601 H 0 0 0 0 0 0 0.8671 -7.0864 -0.2302 H 0 0 0 0 0 0 -0.6150 -11.0163 -3.8488 H 0 0 0 0 0 0 0.3627 -11.9704 -4.8121 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00461594 > -20.8361 > 0.000121323 > 1 > ZINC00461594-313 $$$$ ZINC00462783 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.8743 2.1586 -1.6383 C 0 0 0 0 0 0 -5.3503 2.2435 -1.5072 C 0 0 0 0 0 0 -4.8951 2.3343 -0.0397 C 0 0 0 0 0 0 -3.4360 2.4151 0.0745 N 0 0 0 0 0 0 -2.6274 1.3316 0.1848 C 0 0 0 0 0 0 -2.9415 0.1421 0.2069 O 0 0 0 0 0 0 -1.2402 1.8507 0.2730 C 0 0 0 0 0 0 -0.0211 1.1685 0.4093 C 0 0 0 0 0 0 1.1528 1.9586 0.4756 C 0 0 0 0 0 0 1.0907 3.3828 0.3962 C 0 0 0 0 0 0 -0.1670 4.0304 0.2734 C 0 0 0 0 0 0 -1.3108 3.2177 0.2099 C 0 0 0 0 0 0 -2.7437 3.5820 0.0806 C 0 0 0 0 0 0 -3.1810 4.7284 -0.0078 O 0 0 0 0 0 0 2.3390 4.2140 0.4858 C 0 0 0 0 0 0 2.3108 5.3191 1.0227 O 0 0 0 0 0 0 3.4069 3.6826 -0.1332 N 0 0 0 0 0 0 4.7362 4.1764 -0.2300 C 0 0 0 0 0 0 5.5742 3.5886 -1.2020 C 0 0 0 0 0 0 6.9085 4.0134 -1.3465 C 0 0 0 0 0 0 7.4205 5.0260 -0.5162 C 0 0 0 0 0 0 6.5974 5.6126 0.4636 C 0 0 0 0 0 0 5.2626 5.1883 0.6100 C 0 0 0 0 0 0 8.7136 5.4281 -0.6669 O 0 0 0 0 0 0 -7.2665 1.2776 -1.1291 H 0 0 0 0 0 0 -7.3574 3.0372 -1.2095 H 0 0 0 0 0 0 -7.1718 2.0955 -2.6854 H 0 0 0 0 0 0 -4.9937 3.1136 -2.0611 H 0 0 0 0 0 0 -4.9031 1.3684 -1.9815 H 0 0 0 0 0 0 -5.2585 1.4682 0.5168 H 0 0 0 0 0 0 -5.3481 3.2060 0.4368 H 0 0 0 0 0 0 0.0099 0.0892 0.4710 H 0 0 0 0 0 0 2.1027 1.4598 0.6066 H 0 0 0 0 0 0 -0.2472 5.1089 0.2316 H 0 0 0 0 0 0 3.2144 2.8283 -0.6290 H 0 0 0 0 0 0 5.2037 2.8103 -1.8526 H 0 0 0 0 0 0 7.5418 3.5623 -2.0966 H 0 0 0 0 0 0 6.9762 6.3880 1.1128 H 0 0 0 0 0 0 4.6648 5.6527 1.3799 H 0 0 0 0 0 0 8.9666 6.1245 -0.0807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 24 40 1 0 0 0 M END > ZINC00462783 > 31.8299 > 0.000132656 > 1 > ZINC00462783-314 $$$$ ZINC00463141 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -3.8929 9.1400 5.9389 C 0 0 0 0 0 0 -3.4243 7.8206 6.5169 C 0 0 0 0 0 0 -4.2793 6.6999 6.5064 C 0 0 0 0 0 0 -3.8457 5.4745 7.0470 C 0 0 0 0 0 0 -2.5520 5.3608 7.5997 C 0 0 0 0 0 0 -1.7010 6.4866 7.6186 C 0 0 0 0 0 0 -2.1357 7.7116 7.0778 C 0 0 0 0 0 0 -2.0708 4.0250 8.1570 C 0 0 0 0 0 0 -1.4325 3.1185 7.0930 C 0 0 0 0 0 0 -1.1175 1.9732 7.4077 O 0 0 0 0 0 0 -1.2637 3.6418 5.8644 N 0 0 0 0 0 0 -0.7227 3.0592 4.6877 C 0 0 0 0 0 0 0.0834 1.8932 4.6858 C 0 0 0 0 0 0 0.5905 1.3826 3.4742 C 0 0 0 0 0 0 0.2999 2.0375 2.2633 C 0 0 0 0 0 0 -0.4842 3.2059 2.2544 C 0 0 0 0 0 0 -0.9925 3.7147 3.4658 C 0 0 0 0 0 0 0.9452 1.3743 0.7270 S 0 0 0 0 0 0 2.2585 0.7680 0.9906 O 0 0 0 0 0 0 0.7905 2.3736 -0.3404 O 0 0 0 0 0 0 -0.1079 0.0711 0.3818 N 0 0 0 0 0 0 -1.4853 0.1578 0.2164 C 0 0 0 0 0 0 -2.1335 1.1713 0.4591 O 0 0 0 0 0 0 -2.1613 -1.1122 -0.2807 C 0 0 0 0 0 0 -4.3806 9.7361 6.7105 H 0 0 0 0 0 0 -3.0539 9.7120 5.5417 H 0 0 0 0 0 0 -4.6038 8.9800 5.1277 H 0 0 0 0 0 0 -5.2720 6.7760 6.0857 H 0 0 0 0 0 0 -4.5100 4.6217 7.0305 H 0 0 0 0 0 0 -0.7095 6.4161 8.0439 H 0 0 0 0 0 0 -1.4762 8.5676 7.0978 H 0 0 0 0 0 0 -2.9085 3.4949 8.6115 H 0 0 0 0 0 0 -1.3441 4.1951 8.9519 H 0 0 0 0 0 0 -1.6362 4.5773 5.7715 H 0 0 0 0 0 0 0.3328 1.3765 5.6005 H 0 0 0 0 0 0 1.2061 0.4953 3.4679 H 0 0 0 0 0 0 -0.7027 3.6944 1.3155 H 0 0 0 0 0 0 -1.6003 4.6079 3.4433 H 0 0 0 0 0 0 0.4107 -0.7795 0.1886 H 0 0 0 0 0 0 -2.0076 -1.9296 0.4235 H 0 0 0 0 0 0 -3.2344 -0.9505 -0.3865 H 0 0 0 0 0 0 -1.7636 -1.4012 -1.2533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00463141 > -29.6011 > 0.000107007 > 1 > ZINC00463141-315 $$$$ ZINC00463201 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.9448 1.1761 -1.6012 C 0 0 0 0 0 0 0.9429 1.7694 -0.6229 C 0 0 0 0 0 0 0.0776 2.7953 -1.0612 C 0 0 0 0 0 0 -0.8534 3.3597 -0.1701 C 0 0 0 0 0 0 -0.9364 2.9074 1.1583 C 0 0 0 0 0 0 -0.0767 1.8838 1.6014 C 0 0 0 0 0 0 0.8614 1.3010 0.7133 C 0 0 0 0 0 0 1.7657 0.2822 1.1128 N 0 0 0 0 0 0 1.6837 -0.6088 2.1168 C 0 0 0 0 0 0 0.7557 -0.6541 2.9227 O 0 0 0 0 0 0 2.8479 -1.6179 2.2334 C 0 0 1 0 0 0 3.5108 -1.2119 2.9985 H 0 0 0 0 0 0 2.3759 -2.9962 2.7352 C 0 0 0 0 0 0 3.6456 -1.7220 0.9288 C 0 0 0 0 0 0 3.1110 -2.3883 -0.1983 C 0 0 0 0 0 0 3.8386 -2.4461 -1.4022 C 0 0 0 0 0 0 5.1068 -1.8417 -1.4890 C 0 0 0 0 0 0 5.6483 -1.1820 -0.3697 C 0 0 0 0 0 0 4.9216 -1.1233 0.8350 C 0 0 0 0 0 0 -1.9664 4.6435 -0.7365 S 0 0 0 0 0 0 -1.6721 5.8948 -0.0276 O 0 0 0 0 0 0 -2.0317 4.5935 -2.2030 O 0 0 0 0 0 0 -3.4818 4.1110 -0.1810 N 0 0 0 0 0 0 1.7825 0.1033 -1.7120 H 0 0 0 0 0 0 1.8545 1.6294 -2.5888 H 0 0 0 0 0 0 2.9654 1.3378 -1.2525 H 0 0 0 0 0 0 0.1182 3.1609 -2.0772 H 0 0 0 0 0 0 -1.6552 3.3537 1.8299 H 0 0 0 0 0 0 -0.1493 1.5659 2.6309 H 0 0 0 0 0 0 2.5515 0.1214 0.4990 H 0 0 0 0 0 0 1.8923 -2.9153 3.7096 H 0 0 0 0 0 0 1.6574 -3.4528 2.0548 H 0 0 0 0 0 0 3.2172 -3.6801 2.8450 H 0 0 0 0 0 0 2.1354 -2.8514 -0.1494 H 0 0 0 0 0 0 3.4243 -2.9572 -2.2597 H 0 0 0 0 0 0 5.6669 -1.8896 -2.4120 H 0 0 0 0 0 0 6.6247 -0.7231 -0.4344 H 0 0 0 0 0 0 5.3512 -0.6122 1.6854 H 0 0 0 0 0 0 -4.1317 4.8915 -0.2414 H 0 0 0 0 0 0 -3.7902 3.3400 -0.7686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00463201 > 11_S_9_14_13_12 > -16.0663 > 0.000114647 > 1 > 11_S_9_14_13_12 > 11_S_9_14_13_12 > ZINC00463201-316 $$$$ ZINC00463202 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.3525 2.5487 5.0746 C 0 0 0 0 0 0 -1.5408 2.8552 3.5968 C 0 0 0 0 0 0 -0.8355 2.0915 2.6418 C 0 0 0 0 0 0 -0.9888 2.3617 1.2706 C 0 0 0 0 0 0 -1.8497 3.3845 0.8353 C 0 0 0 0 0 0 -2.5581 4.1487 1.7830 C 0 0 0 0 0 0 -2.4037 3.8970 3.1697 C 0 0 0 0 0 0 -3.0995 4.6235 4.1730 N 0 0 0 0 0 0 -3.7432 5.8034 4.1212 C 0 0 0 0 0 0 -3.8743 6.4754 3.1001 O 0 0 0 0 0 0 -4.3537 6.3093 5.4476 C 0 0 2 0 0 0 -5.4191 6.0851 5.3824 H 0 0 0 0 0 0 -4.2271 7.8375 5.5978 C 0 0 0 0 0 0 -3.7920 5.5603 6.6616 C 0 0 0 0 0 0 -2.4814 5.8130 7.1293 C 0 0 0 0 0 0 -1.9646 5.0921 8.2228 C 0 0 0 0 0 0 -2.7535 4.1158 8.8595 C 0 0 0 0 0 0 -4.0610 3.8629 8.4039 C 0 0 0 0 0 0 -4.5790 4.5828 7.3101 C 0 0 0 0 0 0 -0.0936 1.3649 0.0829 S 0 0 0 0 0 0 1.3223 1.2985 0.4656 O 0 0 0 0 0 0 -0.5045 1.7542 -1.2722 O 0 0 0 0 0 0 -0.7385 -0.1856 0.3395 N 0 0 0 0 0 0 -0.9668 3.4229 5.6005 H 0 0 0 0 0 0 -2.2990 2.2584 5.5321 H 0 0 0 0 0 0 -0.6454 1.7325 5.2254 H 0 0 0 0 0 0 -0.1687 1.2954 2.9408 H 0 0 0 0 0 0 -1.9646 3.5801 -0.2209 H 0 0 0 0 0 0 -3.2185 4.9205 1.4176 H 0 0 0 0 0 0 -3.0408 4.2470 5.1085 H 0 0 0 0 0 0 -3.1864 8.1607 5.6110 H 0 0 0 0 0 0 -4.7157 8.3554 4.7714 H 0 0 0 0 0 0 -4.6976 8.1790 6.5197 H 0 0 0 0 0 0 -1.8601 6.5544 6.6467 H 0 0 0 0 0 0 -0.9623 5.2905 8.5750 H 0 0 0 0 0 0 -2.3579 3.5657 9.7015 H 0 0 0 0 0 0 -4.6691 3.1176 8.8968 H 0 0 0 0 0 0 -5.5848 4.3762 6.9718 H 0 0 0 0 0 0 -0.1267 -0.8580 -0.1176 H 0 0 0 0 0 0 -1.6703 -0.2176 -0.0674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00463202 > 11_R_9_14_13_12 > -15.8827 > 9.50435e-05 > 1 > 11_R_9_14_13_12 > 11_R_9_14_13_12 > ZINC00463202-317 $$$$ ZINC00463896 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.7985 -9.2434 -3.5024 C 0 0 0 0 0 0 3.7209 -7.9837 -2.6588 C 0 0 0 0 0 0 3.4347 -8.0877 -1.2827 C 0 0 0 0 0 0 3.3569 -6.9357 -0.4779 C 0 0 0 0 0 0 3.5662 -5.6531 -1.0406 C 0 0 0 0 0 0 3.8525 -5.5582 -2.4167 C 0 0 0 0 0 0 3.9320 -6.7078 -3.2305 C 0 0 0 0 0 0 4.2441 -6.5552 -4.7086 C 0 0 0 0 0 0 3.5066 -4.4654 -0.3413 O 0 0 0 0 0 0 3.2498 -4.4754 1.0677 C 0 0 1 0 0 0 2.4516 -5.1753 1.3150 H 0 0 0 0 0 0 4.5382 -4.8241 1.8372 C 0 0 0 0 0 0 2.7200 -3.0921 1.4788 C 0 0 0 0 0 0 2.6116 -2.8065 2.6703 O 0 0 0 0 0 0 2.4105 -2.2655 0.4661 N 0 0 0 0 0 0 1.9088 -0.9374 0.4911 C 0 0 0 0 0 0 1.2611 -0.3669 1.6158 C 0 0 0 0 0 0 0.7736 0.9544 1.5614 C 0 0 0 0 0 0 0.9254 1.7054 0.3811 C 0 0 0 0 0 0 1.5584 1.1479 -0.7444 C 0 0 0 0 0 0 2.0438 -0.1738 -0.6898 C 0 0 0 0 0 0 0.3274 3.3910 0.2970 S 0 0 0 0 0 0 -0.4163 3.5850 -0.9539 O 0 0 0 0 0 0 -0.2494 3.7574 1.5968 O 0 0 0 0 0 0 1.7640 4.2856 0.1524 N 0 0 0 0 0 0 3.0582 -9.2137 -4.3021 H 0 0 0 0 0 0 4.7882 -9.3440 -3.9482 H 0 0 0 0 0 0 3.6090 -10.1357 -2.9053 H 0 0 0 0 0 0 3.2726 -9.0562 -0.8324 H 0 0 0 0 0 0 3.1388 -7.0719 0.5694 H 0 0 0 0 0 0 4.0147 -4.5821 -2.8494 H 0 0 0 0 0 0 3.4309 -6.9561 -5.3139 H 0 0 0 0 0 0 4.3795 -5.5086 -4.9823 H 0 0 0 0 0 0 5.1611 -7.0875 -4.9620 H 0 0 0 0 0 0 4.9306 -5.7993 1.5533 H 0 0 0 0 0 0 5.3187 -4.0874 1.6455 H 0 0 0 0 0 0 4.3599 -4.8443 2.9130 H 0 0 0 0 0 0 2.6369 -2.6592 -0.4369 H 0 0 0 0 0 0 1.1193 -0.9256 2.5291 H 0 0 0 0 0 0 0.2809 1.3904 2.4183 H 0 0 0 0 0 0 1.6621 1.7421 -1.6409 H 0 0 0 0 0 0 2.5261 -0.5914 -1.5618 H 0 0 0 0 0 0 1.5179 5.2292 -0.1378 H 0 0 0 0 0 0 2.2275 4.3006 1.0579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00463896 > 10_S_9_13_12_11 > -19.2968 > 0.000126101 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC00463896-318 $$$$ ZINC00463897 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.2352 3.1764 1.2144 C 0 0 0 0 0 0 3.8744 2.5715 0.9192 C 0 0 0 0 0 0 2.8710 2.6093 1.9077 C 0 0 0 0 0 0 1.6028 2.0556 1.6551 C 0 0 0 0 0 0 1.3103 1.4554 0.4157 C 0 0 0 0 0 0 2.3215 1.4187 -0.5765 C 0 0 0 0 0 0 3.5967 1.9723 -0.3315 C 0 0 0 0 0 0 4.6543 1.9165 -1.4201 C 0 0 0 0 0 0 0.0403 0.9369 0.2691 O 0 0 0 0 0 0 -0.3561 0.3507 -0.9761 C 0 0 2 0 0 0 0.4266 -0.2989 -1.3681 H 0 0 0 0 0 0 -0.7116 1.4509 -1.9940 C 0 0 0 0 0 0 -1.5605 -0.5706 -0.7255 C 0 0 0 0 0 0 -2.1253 -1.1086 -1.6764 O 0 0 0 0 0 0 -1.9045 -0.7404 0.5621 N 0 0 0 0 0 0 -2.9418 -1.5202 1.1389 C 0 0 0 0 0 0 -2.8512 -1.7904 2.5226 C 0 0 0 0 0 0 -3.8486 -2.5471 3.1692 C 0 0 0 0 0 0 -4.9471 -3.0265 2.4333 C 0 0 0 0 0 0 -5.0574 -2.7578 1.0564 C 0 0 0 0 0 0 -4.0583 -2.0024 0.4101 C 0 0 0 0 0 0 -6.1972 -3.9981 3.2694 S 0 0 0 0 0 0 -6.5876 -3.3263 4.5152 O 0 0 0 0 0 0 -7.1979 -4.4339 2.2870 O 0 0 0 0 0 0 -5.3410 -5.3948 3.7179 N 0 0 0 0 0 0 6.0155 2.4195 1.1340 H 0 0 0 0 0 0 5.4564 3.9802 0.5119 H 0 0 0 0 0 0 5.2766 3.5926 2.2212 H 0 0 0 0 0 0 3.0663 3.0647 2.8676 H 0 0 0 0 0 0 0.8439 2.0947 2.4223 H 0 0 0 0 0 0 2.1412 0.9728 -1.5415 H 0 0 0 0 0 0 5.5278 1.3625 -1.0756 H 0 0 0 0 0 0 4.2806 1.4242 -2.3182 H 0 0 0 0 0 0 4.9688 2.9226 -1.6983 H 0 0 0 0 0 0 -1.0171 1.0193 -2.9479 H 0 0 0 0 0 0 -1.5348 2.0668 -1.6311 H 0 0 0 0 0 0 0.1311 2.1120 -2.1898 H 0 0 0 0 0 0 -1.2894 -0.2472 1.1945 H 0 0 0 0 0 0 -2.0137 -1.4258 3.0998 H 0 0 0 0 0 0 -3.7852 -2.7638 4.2259 H 0 0 0 0 0 0 -5.9080 -3.1264 0.5017 H 0 0 0 0 0 0 -4.1759 -1.7996 -0.6440 H 0 0 0 0 0 0 -5.9005 -5.8996 4.4015 H 0 0 0 0 0 0 -5.1941 -5.9639 2.8875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00463897 > 10_R_9_13_12_11 > -19.2833 > 9.33929e-05 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC00463897-319 $$$$ ZINC00463972 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.1887 -9.4771 0.1593 C 0 0 0 0 0 0 -3.3669 -8.5938 0.6025 C 0 0 0 0 0 0 -3.8317 -8.9612 2.0216 C 0 0 0 0 0 0 -2.9804 -7.1103 0.5311 C 0 0 0 0 0 0 -2.0597 -6.6908 1.2292 O 0 0 0 0 0 0 -3.7127 -6.3442 -0.2944 N 0 0 0 0 0 0 -3.5617 -4.9596 -0.5672 C 0 0 0 0 0 0 -4.7131 -4.2280 -0.9255 C 0 0 0 0 0 0 -4.6189 -2.8571 -1.2306 C 0 0 0 0 0 0 -3.3704 -2.2078 -1.1862 C 0 0 0 0 0 0 -2.2065 -2.9304 -0.8368 C 0 0 0 0 0 0 -2.3067 -4.3072 -0.5450 C 0 0 0 0 0 0 -0.8637 -2.2643 -0.8136 C 0 0 0 0 0 0 0.1366 -2.8484 -1.2236 O 0 0 0 0 0 0 -0.8597 -1.0447 -0.2505 N 0 0 0 0 0 0 0.2307 -0.1506 -0.0775 C 0 0 0 0 0 0 0.1315 0.8090 0.9500 C 0 0 0 0 0 0 1.1722 1.7318 1.1597 C 0 0 0 0 0 0 2.3184 1.7140 0.3427 C 0 0 0 0 0 0 2.4319 0.7643 -0.7011 C 0 0 0 0 0 0 1.3782 -0.1564 -0.9066 C 0 0 0 0 0 0 3.6139 0.7240 -1.5812 N 0 3 0 0 0 0 3.4566 0.3109 -2.7264 O 0 0 0 0 0 0 4.6970 1.0840 -1.1337 O 0 5 0 0 0 0 3.2825 2.6378 0.5680 F 0 0 0 0 0 0 -1.3352 -9.3654 0.8302 H 0 0 0 0 0 0 -2.4669 -10.5308 0.1490 H 0 0 0 0 0 0 -1.8524 -9.2143 -0.8445 H 0 0 0 0 0 0 -4.1969 -8.7739 -0.0818 H 0 0 0 0 0 0 -4.6636 -8.3328 2.3418 H 0 0 0 0 0 0 -4.1626 -9.9985 2.0722 H 0 0 0 0 0 0 -3.0265 -8.8342 2.7472 H 0 0 0 0 0 0 -4.5005 -6.7984 -0.7257 H 0 0 0 0 0 0 -5.6792 -4.7100 -0.9642 H 0 0 0 0 0 0 -5.5060 -2.3051 -1.5063 H 0 0 0 0 0 0 -3.3115 -1.1601 -1.4448 H 0 0 0 0 0 0 -1.4044 -4.8539 -0.3055 H 0 0 0 0 0 0 -1.7383 -0.7796 0.1646 H 0 0 0 0 0 0 -0.7366 0.8420 1.5929 H 0 0 0 0 0 0 1.0959 2.4643 1.9499 H 0 0 0 0 0 0 1.4730 -0.8670 -1.7151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00463972 > 7.3 > 9.82041e-05 > 1 > ZINC00463972-320 $$$$ ZINC00464378 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.5790 4.9849 0.4305 C 0 0 0 0 0 0 0.3869 3.7507 1.3276 C 0 0 0 0 0 0 0.7519 4.0650 2.7880 C 0 0 0 0 0 0 -1.0570 3.2394 1.2328 C 0 0 0 0 0 0 -1.9810 3.9687 1.5868 O 0 0 0 0 0 0 -1.2144 1.9843 0.7808 N 0 0 0 0 0 0 -2.4251 1.2732 0.5731 C 0 0 0 0 0 0 -2.3942 -0.1313 0.6985 C 0 0 0 0 0 0 -3.5582 -0.8914 0.4777 C 0 0 0 0 0 0 -4.7616 -0.2527 0.1227 C 0 0 0 0 0 0 -4.8058 1.1538 -0.0143 C 0 0 0 0 0 0 -3.6320 1.9079 0.1965 C 0 0 0 0 0 0 -6.0704 1.8486 -0.4233 C 0 0 0 0 0 0 -6.0383 2.7976 -1.2035 O 0 0 0 0 0 0 -7.1737 1.3851 0.1872 N 0 0 0 0 0 0 -8.5276 1.7852 0.0267 C 0 0 0 0 0 0 -9.4357 1.4301 1.0457 C 0 0 0 0 0 0 -10.7979 1.7761 0.9472 C 0 0 0 0 0 0 -11.2807 2.4791 -0.1817 C 0 0 0 0 0 0 -10.3716 2.8214 -1.2073 C 0 0 0 0 0 0 -9.0093 2.4778 -1.1089 C 0 0 0 0 0 0 -12.7157 2.8618 -0.3233 C 0 0 0 0 0 0 -13.1720 3.4347 -1.3110 O 0 0 0 0 0 0 -13.6592 2.5206 0.8249 C 0 0 0 0 0 0 1.6146 5.3246 0.4422 H 0 0 0 0 0 0 0.3143 4.7669 -0.6049 H 0 0 0 0 0 0 -0.0470 5.8158 0.7603 H 0 0 0 0 0 0 1.0601 2.9697 0.9719 H 0 0 0 0 0 0 0.6111 3.1934 3.4284 H 0 0 0 0 0 0 1.7929 4.3755 2.8765 H 0 0 0 0 0 0 0.1308 4.8687 3.1870 H 0 0 0 0 0 0 -0.3647 1.4678 0.6258 H 0 0 0 0 0 0 -1.4795 -0.6378 0.9699 H 0 0 0 0 0 0 -3.5251 -1.9671 0.5735 H 0 0 0 0 0 0 -5.6414 -0.8516 -0.0660 H 0 0 0 0 0 0 -3.6738 2.9806 0.0620 H 0 0 0 0 0 0 -6.9915 0.6938 0.8952 H 0 0 0 0 0 0 -9.0945 0.8949 1.9200 H 0 0 0 0 0 0 -11.4585 1.4912 1.7524 H 0 0 0 0 0 0 -10.7169 3.3544 -2.0828 H 0 0 0 0 0 0 -8.3537 2.7531 -1.9222 H 0 0 0 0 0 0 -13.3200 2.9908 1.7473 H 0 0 0 0 0 0 -14.6628 2.8833 0.6038 H 0 0 0 0 0 0 -13.7077 1.4419 0.9686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00464378 > 8.48513 > 4.74332e-05 > 1 > ZINC00464378-321 $$$$ ZINC00464766 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.5406 -1.7087 2.7220 C 0 0 0 0 0 0 -6.2284 -1.4014 1.2725 C 0 0 0 0 0 0 -7.0188 -1.8361 0.2632 C 0 0 0 0 0 0 -6.6817 -1.5178 -1.1217 C 0 0 0 0 0 0 -7.3379 -1.8709 -2.0973 O 0 0 0 0 0 0 -5.5621 -0.7852 -1.2735 N 0 0 0 0 0 0 -5.3065 -0.5428 -2.2163 H 0 0 0 0 0 0 -4.7671 -0.3530 -0.2140 C 0 0 0 0 0 0 -5.0795 -0.6457 1.0086 N 0 0 0 0 0 0 -3.3525 0.5949 -0.8275 S 0 0 0 0 0 0 -2.5648 1.0531 0.7481 C 0 0 0 0 0 0 -1.2821 1.8671 0.5944 C 0 0 0 0 0 0 -1.0148 2.7183 1.4380 O 0 0 0 0 0 0 -0.4964 1.5628 -0.4548 N 0 0 0 0 0 0 0.7396 2.1409 -0.8512 C 0 0 0 0 0 0 1.5711 1.3730 -1.6923 C 0 0 0 0 0 0 2.8010 1.8877 -2.1406 C 0 0 0 0 0 0 3.2063 3.1807 -1.7606 C 0 0 0 0 0 0 2.3792 3.9747 -0.9308 C 0 0 0 0 0 0 1.1462 3.4463 -0.4841 C 0 0 0 0 0 0 2.7706 5.3541 -0.5191 C 0 0 0 0 0 0 2.0591 6.0920 0.1640 O 0 0 0 0 0 0 3.9848 5.7148 -0.9746 O 0 0 0 0 0 0 4.4884 7.0002 -0.6566 C 0 0 0 0 0 0 -6.4455 -2.7780 2.9118 H 0 0 0 0 0 0 -5.8605 -1.1822 3.3928 H 0 0 0 0 0 0 -7.5587 -1.4043 2.9661 H 0 0 0 0 0 0 -7.9040 -2.4197 0.4690 H 0 0 0 0 0 0 -2.3365 0.1503 1.3151 H 0 0 0 0 0 0 -3.2775 1.6266 1.3425 H 0 0 0 0 0 0 -0.8209 0.7933 -1.0183 H 0 0 0 0 0 0 1.2790 0.3781 -1.9952 H 0 0 0 0 0 0 3.4362 1.2899 -2.7782 H 0 0 0 0 0 0 4.1549 3.5549 -2.1184 H 0 0 0 0 0 0 0.5155 4.0646 0.1391 H 0 0 0 0 0 0 5.4762 7.1324 -1.0975 H 0 0 0 0 0 0 3.8335 7.7811 -1.0455 H 0 0 0 0 0 0 4.5768 7.1263 0.4233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 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 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 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 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 END > ZINC00464766 > -38.267 > 6.19269e-05 > 1 > ZINC00464766-322 $$$$ ZINC00464766 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.0071 -3.9417 0.9028 C 0 0 0 0 0 0 -5.8543 -2.4472 0.7236 C 0 0 0 0 0 0 -6.9619 -1.5859 0.7570 C 0 0 0 0 0 0 -6.6914 -0.2248 0.5731 C 0 0 0 0 0 0 -7.7054 0.6797 0.5904 O 0 0 0 0 0 0 -5.4486 0.2257 0.3771 N 0 0 0 0 0 0 -8.5473 0.2857 0.7381 H 0 0 0 0 0 0 -4.4827 -0.6809 0.3663 C 0 0 0 0 0 0 -4.6107 -1.9898 0.5245 N 0 0 0 0 0 0 -2.8198 -0.1158 0.0976 S 0 0 0 0 0 0 -3.0338 1.6930 0.2174 C 0 0 0 0 0 0 -1.7389 2.4935 0.1096 C 0 0 0 0 0 0 -1.7541 3.6903 0.3857 O 0 0 0 0 0 0 -0.6440 1.8164 -0.2785 N 0 0 0 0 0 0 0.6874 2.2729 -0.4679 C 0 0 0 0 0 0 1.7108 1.3035 -0.4413 C 0 0 0 0 0 0 3.0521 1.6781 -0.6387 C 0 0 0 0 0 0 3.3813 3.0259 -0.8751 C 0 0 0 0 0 0 2.3675 4.0127 -0.9217 C 0 0 0 0 0 0 1.0229 3.6249 -0.7196 C 0 0 0 0 0 0 2.6789 5.4480 -1.1822 C 0 0 0 0 0 0 1.8230 6.3293 -1.2728 O 0 0 0 0 0 0 3.9977 5.6852 -1.3125 O 0 0 0 0 0 0 4.4406 7.0079 -1.5596 C 0 0 0 0 0 0 -6.2336 -4.4125 -0.0536 H 0 0 0 0 0 0 -5.0879 -4.3819 1.2914 H 0 0 0 0 0 0 -6.8120 -4.1683 1.6017 H 0 0 0 0 0 0 -7.9596 -1.9666 0.9148 H 0 0 0 0 0 0 -3.5069 1.9318 1.1704 H 0 0 0 0 0 0 -3.7115 2.0285 -0.5681 H 0 0 0 0 0 0 -0.8010 0.8242 -0.3839 H 0 0 0 0 0 0 1.4766 0.2643 -0.2609 H 0 0 0 0 0 0 3.8308 0.9299 -0.6092 H 0 0 0 0 0 0 4.4186 3.2894 -1.0249 H 0 0 0 0 0 0 0.2533 4.3822 -0.7683 H 0 0 0 0 0 0 5.5275 7.0280 -1.6371 H 0 0 0 0 0 0 4.0245 7.3888 -2.4932 H 0 0 0 0 0 0 4.1436 7.6745 -0.7489 H 0 0 0 0 0 0 1 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 9 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 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 14 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 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 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 END > ZINC00464766 > -141.539 > 8.40928e-05 > 1 > ZINC00464766-323 $$$$ ZINC00464766 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -6.0071 -3.9417 0.9028 C 0 0 0 0 0 0 -5.8543 -2.4472 0.7236 C 0 0 0 0 0 0 -6.9619 -1.5859 0.7570 C 0 0 0 0 0 0 -6.6914 -0.2248 0.5731 C 0 0 0 0 0 0 -7.7054 0.6797 0.5904 O 0 0 0 0 0 0 -5.4486 0.2257 0.3771 N 0 0 0 0 0 0 -8.5473 0.2857 0.7381 H 0 0 0 0 0 0 -4.4827 -0.6809 0.3663 C 0 0 0 0 0 0 -4.6107 -1.9898 0.5245 N 0 0 0 0 0 0 -2.8198 -0.1158 0.0976 S 0 0 0 0 0 0 -3.0338 1.6930 0.2174 C 0 0 0 0 0 0 -1.7389 2.4935 0.1096 C 0 0 0 0 0 0 -1.7541 3.6903 0.3857 O 0 0 0 0 0 0 -0.6440 1.8164 -0.2785 N 0 0 0 0 0 0 0.6874 2.2729 -0.4679 C 0 0 0 0 0 0 1.7108 1.3035 -0.4413 C 0 0 0 0 0 0 3.0521 1.6781 -0.6387 C 0 0 0 0 0 0 3.3813 3.0259 -0.8751 C 0 0 0 0 0 0 2.3675 4.0127 -0.9217 C 0 0 0 0 0 0 1.0229 3.6249 -0.7196 C 0 0 0 0 0 0 2.6789 5.4480 -1.1822 C 0 0 0 0 0 0 1.8230 6.3293 -1.2728 O 0 0 0 0 0 0 3.9977 5.6852 -1.3125 O 0 0 0 0 0 0 4.4406 7.0079 -1.5596 C 0 0 0 0 0 0 -6.2336 -4.4125 -0.0536 H 0 0 0 0 0 0 -5.0879 -4.3819 1.2914 H 0 0 0 0 0 0 -6.8120 -4.1683 1.6017 H 0 0 0 0 0 0 -7.9596 -1.9666 0.9148 H 0 0 0 0 0 0 -3.5069 1.9318 1.1704 H 0 0 0 0 0 0 -3.7115 2.0285 -0.5681 H 0 0 0 0 0 0 -0.8010 0.8242 -0.3839 H 0 0 0 0 0 0 1.4766 0.2643 -0.2609 H 0 0 0 0 0 0 3.8308 0.9299 -0.6092 H 0 0 0 0 0 0 4.4186 3.2894 -1.0249 H 0 0 0 0 0 0 0.2533 4.3822 -0.7683 H 0 0 0 0 0 0 5.5275 7.0280 -1.6371 H 0 0 0 0 0 0 4.0245 7.3888 -2.4932 H 0 0 0 0 0 0 4.1436 7.6745 -0.7489 H 0 0 0 0 0 0 1 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 9 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 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 14 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 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 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 END > ZINC00464766 > -141.539 > 8.40928e-05 > 1 > ZINC00464766-324 $$$$ ZINC00466138 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -1.4468 1.6853 3.1153 C 0 0 0 0 0 0 -1.0650 2.2332 1.7553 C 0 0 0 0 0 0 -0.8042 1.3523 0.6875 C 0 0 0 0 0 0 -0.4491 1.8625 -0.5761 C 0 0 0 0 0 0 -0.3620 3.2561 -0.7679 C 0 0 0 0 0 0 -0.6225 4.1522 0.2882 C 0 0 0 0 0 0 -0.9765 3.6264 1.5563 C 0 0 0 0 0 0 -0.5154 5.4957 -0.0066 O 0 0 0 0 0 0 -0.7346 6.4740 1.0163 C 0 0 1 0 0 0 -1.6089 6.2229 1.6169 H 0 0 0 0 0 0 0.5185 6.6012 1.9037 C 0 0 0 0 0 0 -1.0734 7.8155 0.3464 C 0 0 0 0 0 0 -1.1141 8.8439 1.0200 O 0 0 0 0 0 0 -1.3011 7.7617 -0.9765 N 0 0 0 0 0 0 -1.6289 8.7978 -1.8903 C 0 0 0 0 0 0 -1.4293 8.5343 -3.2638 C 0 0 0 0 0 0 -1.7446 9.5096 -4.2307 C 0 0 0 0 0 0 -2.2722 10.7487 -3.8252 C 0 0 0 0 0 0 -2.4871 11.0227 -2.4617 C 0 0 0 0 0 0 -2.1697 10.0473 -1.4951 C 0 0 0 0 0 0 -2.6536 11.9804 -5.0675 S 0 0 0 0 0 0 -3.4044 11.3547 -6.1631 O 0 0 0 0 0 0 -3.1394 13.1952 -4.4007 O 0 0 0 0 0 0 -1.1202 12.3668 -5.6874 N 0 0 0 0 0 0 -0.1687 0.9168 -1.7259 C 0 0 0 0 0 0 -1.0320 2.3025 3.9128 H 0 0 0 0 0 0 -2.5316 1.6675 3.2225 H 0 0 0 0 0 0 -1.0722 0.6699 3.2487 H 0 0 0 0 0 0 -0.8764 0.2843 0.8373 H 0 0 0 0 0 0 -0.0915 3.6481 -1.7372 H 0 0 0 0 0 0 -1.1828 4.2698 2.3969 H 0 0 0 0 0 0 0.7766 5.6574 2.3815 H 0 0 0 0 0 0 1.3809 6.9193 1.3175 H 0 0 0 0 0 0 0.3668 7.3370 2.6944 H 0 0 0 0 0 0 -1.1500 6.8376 -1.3571 H 0 0 0 0 0 0 -1.0269 7.5855 -3.5883 H 0 0 0 0 0 0 -1.5898 9.3199 -5.2832 H 0 0 0 0 0 0 -2.8980 11.9757 -2.1616 H 0 0 0 0 0 0 -2.3575 10.2782 -0.4569 H 0 0 0 0 0 0 -0.6312 12.9410 -5.0045 H 0 0 0 0 0 0 -1.2532 12.8808 -6.5553 H 0 0 0 0 0 0 -1.0886 0.7045 -2.2711 H 0 0 0 0 0 0 0.5513 1.3499 -2.4208 H 0 0 0 0 0 0 0.2414 -0.0262 -1.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 32 1 0 0 0 11 33 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 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00466138 > 9_S_8_12_11_10 > -16.6984 > 9.01315e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC00466138-325 $$$$ ZINC00466139 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 2.0668 -9.3605 0.7675 C 0 0 0 0 0 0 2.9135 -8.1109 0.8997 C 0 0 0 0 0 0 4.0634 -8.1204 1.7133 C 0 0 0 0 0 0 4.8500 -6.9588 1.8350 C 0 0 0 0 0 0 4.4783 -5.7875 1.1448 C 0 0 0 0 0 0 3.3297 -5.7590 0.3287 C 0 0 0 0 0 0 2.5472 -6.9354 0.2123 C 0 0 0 0 0 0 3.0516 -4.5616 -0.2975 O 0 0 0 0 0 0 1.9300 -4.4583 -1.1821 C 0 0 2 0 0 0 1.0506 -4.9408 -0.7553 H 0 0 0 0 0 0 2.2749 -5.0693 -2.5534 C 0 0 0 0 0 0 1.5507 -2.9757 -1.3247 C 0 0 0 0 0 0 0.6697 -2.6446 -2.1165 O 0 0 0 0 0 0 2.2210 -2.1253 -0.5293 N 0 0 0 0 0 0 2.1145 -0.7153 -0.3981 C 0 0 0 0 0 0 1.5022 0.1186 -1.3676 C 0 0 0 0 0 0 1.4483 1.5136 -1.1740 C 0 0 0 0 0 0 2.0121 2.0790 -0.0153 C 0 0 0 0 0 0 2.6291 1.2636 0.9502 C 0 0 0 0 0 0 2.6843 -0.1308 0.7550 C 0 0 0 0 0 0 1.9397 3.8472 0.2570 S 0 0 0 0 0 0 3.2620 4.3337 0.6700 O 0 0 0 0 0 0 1.2051 4.4704 -0.8514 O 0 0 0 0 0 0 0.9297 3.9704 1.6170 N 0 0 0 0 0 0 6.0873 -6.9673 2.7091 C 0 0 0 0 0 0 1.2360 -9.3282 1.4727 H 0 0 0 0 0 0 1.6599 -9.4486 -0.2403 H 0 0 0 0 0 0 2.6547 -10.2561 0.9706 H 0 0 0 0 0 0 4.3429 -9.0194 2.2444 H 0 0 0 0 0 0 5.0804 -4.8958 1.2385 H 0 0 0 0 0 0 1.6608 -6.9657 -0.4014 H 0 0 0 0 0 0 2.5414 -6.1221 -2.4744 H 0 0 0 0 0 0 1.4301 -4.9965 -3.2394 H 0 0 0 0 0 0 3.1177 -4.5505 -3.0108 H 0 0 0 0 0 0 2.8731 -2.5995 0.0802 H 0 0 0 0 0 0 1.0739 -0.2864 -2.2724 H 0 0 0 0 0 0 0.9814 2.1497 -1.9119 H 0 0 0 0 0 0 3.0571 1.7193 1.8316 H 0 0 0 0 0 0 3.1632 -0.7460 1.5031 H 0 0 0 0 0 0 -0.0283 3.7920 1.3248 H 0 0 0 0 0 0 1.0190 4.9130 1.9895 H 0 0 0 0 0 0 5.8285 -6.6858 3.7300 H 0 0 0 0 0 0 6.5420 -7.9581 2.7303 H 0 0 0 0 0 0 6.8331 -6.2644 2.3367 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 32 1 0 0 0 11 33 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 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00466139 > 9_R_8_12_11_10 > -16.6576 > 9.84263e-05 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC00466139-326 $$$$ ZINC00466653 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.5701 2.2481 0.4176 C 0 0 0 0 0 0 2.3185 1.3665 0.2768 C 0 0 0 0 0 0 1.0392 2.1770 0.0491 C 0 0 0 0 0 0 1.1001 3.2662 -0.5172 O 0 0 0 0 0 0 -0.0934 1.6218 0.5135 N 0 0 0 0 0 0 -1.4251 2.1160 0.4551 C 0 0 0 0 0 0 -1.8635 3.0773 -0.4866 C 0 0 0 0 0 0 -3.2052 3.5061 -0.4966 C 0 0 0 0 0 0 -4.1326 2.9848 0.4352 C 0 0 0 0 0 0 -3.6998 2.0043 1.3530 C 0 0 0 0 0 0 -2.3587 1.5743 1.3634 C 0 0 0 0 0 0 -5.5697 3.4237 0.4330 C 0 0 0 0 0 0 -6.4579 2.6467 0.7763 O 0 0 0 0 0 0 -5.7560 4.7137 0.1152 N 0 0 0 0 0 0 -6.9473 5.4767 -0.0105 C 0 0 0 0 0 0 -8.2545 4.9462 0.1133 C 0 0 0 0 0 0 -9.3881 5.7777 -0.0288 C 0 0 0 0 0 0 -9.1944 7.1505 -0.3002 C 0 0 0 0 0 0 -7.8981 7.6832 -0.4305 C 0 0 0 0 0 0 -6.7633 6.8491 -0.2883 C 0 0 0 0 0 0 -5.4613 7.2936 -0.4070 O 0 0 0 0 0 0 -5.2411 8.6724 -0.6692 C 0 0 0 0 0 0 -10.7517 5.2240 0.1017 N 0 3 0 0 0 0 -10.8759 4.0239 0.3206 O 0 0 0 0 0 0 -11.6998 5.9939 -0.0173 O 0 5 0 0 0 0 4.4544 1.6431 0.6165 H 0 0 0 0 0 0 3.7568 2.8172 -0.4943 H 0 0 0 0 0 0 3.4612 2.9611 1.2357 H 0 0 0 0 0 0 2.2097 0.7544 1.1725 H 0 0 0 0 0 0 2.4434 0.6820 -0.5626 H 0 0 0 0 0 0 0.0264 0.7584 1.0169 H 0 0 0 0 0 0 -1.1890 3.4912 -1.2216 H 0 0 0 0 0 0 -3.5115 4.2292 -1.2386 H 0 0 0 0 0 0 -4.4039 1.5801 2.0558 H 0 0 0 0 0 0 -2.0570 0.8265 2.0821 H 0 0 0 0 0 0 -4.9121 5.2412 -0.0513 H 0 0 0 0 0 0 -8.4155 3.8985 0.3162 H 0 0 0 0 0 0 -10.0482 7.8036 -0.4126 H 0 0 0 0 0 0 -7.8039 8.7374 -0.6413 H 0 0 0 0 0 0 -5.6779 8.9723 -1.6228 H 0 0 0 0 0 0 -5.6439 9.2997 0.1272 H 0 0 0 0 0 0 -4.1690 8.8612 -0.7253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00466653 > 1.81381 > 0.000168653 > 1 > ZINC00466653-327 $$$$ ZINC00466925 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.9501 -0.9257 0.1245 C 0 0 0 0 0 0 3.9244 0.0185 -0.3052 C 0 0 0 0 0 0 3.4870 1.2487 0.1033 C 0 0 0 0 0 0 2.2943 1.1231 0.7619 O 0 0 0 0 0 0 1.9843 -0.2035 0.7660 C 0 0 0 0 0 0 4.0891 2.5858 -0.0646 C 0 0 0 0 0 0 5.1510 2.7240 -0.6697 O 0 0 0 0 0 0 3.3743 3.5866 0.4738 N 0 0 0 0 0 0 3.6464 4.9799 0.4922 C 0 0 0 0 0 0 2.5553 5.8524 0.7019 C 0 0 0 0 0 0 2.7540 7.2468 0.7415 C 0 0 0 0 0 0 4.0504 7.7707 0.5816 C 0 0 0 0 0 0 5.1497 6.9134 0.3933 C 0 0 0 0 0 0 4.9496 5.5194 0.3506 C 0 0 0 0 0 0 4.3066 9.5430 0.5936 S 0 0 0 0 0 0 3.0668 10.2073 1.0210 O 0 0 0 0 0 0 5.5867 9.8141 1.2610 O 0 0 0 0 0 0 4.5406 9.9031 -1.0696 N 0 0 2 0 0 0 3.4330 9.7963 -2.0219 C 0 0 0 0 0 0 3.3662 8.3890 -2.6509 C 0 0 0 0 0 0 3.3703 8.6012 -4.1664 C 0 0 0 0 0 0 4.1011 9.9261 -4.3660 C 0 0 0 0 0 0 3.6442 10.7801 -3.1842 C 0 0 0 0 0 0 2.9560 -1.9970 -0.0176 H 0 0 0 0 0 0 4.8404 -0.1663 -0.8485 H 0 0 0 0 0 0 1.0575 -0.4629 1.2584 H 0 0 0 0 0 0 2.4979 3.2826 0.8704 H 0 0 0 0 0 0 1.5549 5.4627 0.8248 H 0 0 0 0 0 0 1.9208 7.9187 0.8901 H 0 0 0 0 0 0 6.1405 7.3305 0.2868 H 0 0 0 0 0 0 5.8118 4.8822 0.2169 H 0 0 0 0 0 0 5.4381 9.5640 -1.4082 H 0 0 0 0 0 0 2.4990 10.0401 -1.5111 H 0 0 0 0 0 0 4.2343 7.7890 -2.3745 H 0 0 0 0 0 0 2.4821 7.8380 -2.3272 H 0 0 0 0 0 0 2.3448 8.6915 -4.5278 H 0 0 0 0 0 0 3.8391 7.7766 -4.7048 H 0 0 0 0 0 0 3.8804 10.3890 -5.3285 H 0 0 0 0 0 0 5.1791 9.7675 -4.3117 H 0 0 0 0 0 0 2.6917 11.2521 -3.4310 H 0 0 0 0 0 0 4.3443 11.5849 -2.9535 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 23 1 0 0 0 19 20 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 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00466925 > 10.2317 > 8.1223e-05 > 1 > 18_S_15_19_32 > 18_S_15_19_32 > ZINC00466925-328 $$$$ ZINC00467851 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1033 -2.2060 0.5309 C 0 0 0 0 0 0 0.8729 -1.2731 -0.6698 C 0 0 0 0 0 0 0.7052 -2.0757 -1.9707 C 0 0 0 0 0 0 -0.3520 -0.3800 -0.4285 C 0 0 0 0 0 0 -1.4546 -0.9016 -0.2804 O 0 0 0 0 0 0 -0.1165 0.9428 -0.3841 N 0 0 0 0 0 0 -1.0226 2.0207 -0.1841 C 0 0 0 0 0 0 -0.4651 3.2797 0.1274 C 0 0 0 0 0 0 -1.2933 4.4012 0.3249 C 0 0 0 0 0 0 -2.6900 4.2821 0.2024 C 0 0 0 0 0 0 -3.2550 3.0284 -0.1097 C 0 0 0 0 0 0 -2.4288 1.9056 -0.3087 C 0 0 0 0 0 0 -3.4775 5.3861 0.4048 O 0 0 0 0 0 0 -4.3240 5.7553 -0.6080 C 0 0 0 0 0 0 -3.8110 6.1075 -1.8891 C 0 0 0 0 0 0 -4.6761 6.4950 -2.9414 C 0 0 0 0 0 0 -6.0502 6.5174 -2.6553 C 0 0 0 0 0 0 -6.5468 6.1842 -1.4181 C 0 0 0 0 0 0 -5.7164 5.7968 -0.3549 C 0 0 0 0 0 0 -8.0215 6.3232 -1.4831 C 0 0 0 0 0 0 -8.8152 6.1122 -0.5712 O 0 0 0 0 0 0 -8.2953 6.7237 -2.7372 N 0 0 0 0 0 0 -7.2079 6.8705 -3.5143 C 0 0 0 0 0 0 -7.1644 7.2226 -4.6893 O 0 0 0 0 0 0 0.2653 -2.8918 0.6663 H 0 0 0 0 0 0 2.0039 -2.8053 0.3980 H 0 0 0 0 0 0 1.2163 -1.6403 1.4566 H 0 0 0 0 0 0 1.7545 -0.6400 -0.7777 H 0 0 0 0 0 0 0.5354 -1.4173 -2.8235 H 0 0 0 0 0 0 1.5930 -2.6707 -2.1846 H 0 0 0 0 0 0 -0.1444 -2.7578 -1.9089 H 0 0 0 0 0 0 0.8526 1.2009 -0.4674 H 0 0 0 0 0 0 0.6038 3.3985 0.2258 H 0 0 0 0 0 0 -0.8586 5.3588 0.5706 H 0 0 0 0 0 0 -4.3263 2.9255 -0.2010 H 0 0 0 0 0 0 -2.9016 0.9686 -0.5608 H 0 0 0 0 0 0 -2.7450 6.0761 -2.0620 H 0 0 0 0 0 0 -4.3028 6.7621 -3.9199 H 0 0 0 0 0 0 -6.1257 5.5397 0.6118 H 0 0 0 0 0 0 -9.2278 6.8973 -3.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00467851 > -3.89784 > 0.00010281 > 1 > ZINC00467851-329 $$$$ ZINC00468095 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 13.6289 5.5571 -0.7996 C 0 0 0 0 0 0 12.9371 4.4815 -1.6503 C 0 0 0 0 0 0 13.7607 3.1865 -1.7091 C 0 0 0 0 0 0 11.5169 4.2177 -1.1686 C 0 0 0 0 0 0 10.4214 4.4816 -2.0158 C 0 0 0 0 0 0 9.1069 4.2387 -1.5735 C 0 0 0 0 0 0 8.8609 3.7301 -0.2831 C 0 0 0 0 0 0 9.9630 3.4654 0.5670 C 0 0 0 0 0 0 11.2781 3.7082 0.1252 C 0 0 0 0 0 0 7.5444 3.5233 0.0650 O 0 0 0 0 0 0 7.2659 3.0082 1.3676 C 0 0 0 0 0 0 5.7540 2.8541 1.5499 C 0 0 0 0 0 0 5.3194 2.3795 2.5970 O 0 0 0 0 0 0 4.9982 3.2547 0.5132 N 0 0 0 0 0 0 3.5879 3.2471 0.3414 C 0 0 0 0 0 0 2.6611 3.0495 1.4114 C 0 0 0 0 0 0 1.2634 3.0635 1.1837 C 0 0 0 0 0 0 0.8350 3.2848 -0.1332 C 0 0 0 0 0 0 1.7195 3.4831 -1.1639 C 0 0 0 0 0 0 3.1094 3.4759 -0.9739 C 0 0 0 0 0 0 0.9210 3.6860 -2.3963 C 0 0 0 0 0 0 1.3618 3.8948 -3.5227 O 0 0 0 0 0 0 -0.3657 3.5949 -2.0171 N 0 0 0 0 0 0 -0.5330 3.3603 -0.7037 C 0 0 0 0 0 0 -1.5890 3.2342 -0.0912 O 0 0 0 0 0 0 13.7407 5.2422 0.2380 H 0 0 0 0 0 0 14.6233 5.7835 -1.1849 H 0 0 0 0 0 0 13.0557 6.4848 -0.8043 H 0 0 0 0 0 0 12.8757 4.8688 -2.6686 H 0 0 0 0 0 0 13.8800 2.7377 -0.7228 H 0 0 0 0 0 0 13.2801 2.4488 -2.3526 H 0 0 0 0 0 0 14.7574 3.3723 -2.1099 H 0 0 0 0 0 0 10.5810 4.8719 -3.0103 H 0 0 0 0 0 0 8.2776 4.4456 -2.2335 H 0 0 0 0 0 0 9.8309 3.0753 1.5644 H 0 0 0 0 0 0 12.1058 3.5003 0.7871 H 0 0 0 0 0 0 7.6402 3.6837 2.1382 H 0 0 0 0 0 0 7.7327 2.0315 1.5041 H 0 0 0 0 0 0 5.5523 3.5725 -0.2697 H 0 0 0 0 0 0 2.9994 2.8902 2.4241 H 0 0 0 0 0 0 0.5549 2.9132 1.9861 H 0 0 0 0 0 0 3.7734 3.6358 -1.8118 H 0 0 0 0 0 0 -1.1330 3.6935 -2.6557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC00468095 > -3.65754 > 6.47473e-05 > 1 > ZINC00468095-330 $$$$ ZINC00469559 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.3089 3.0371 0.7127 C 0 0 0 0 0 0 7.2762 3.9284 0.0027 C 0 0 0 0 0 0 7.9151 4.6893 -1.1711 C 0 0 0 0 0 0 6.0874 3.0889 -0.4852 C 0 0 0 0 0 0 6.2810 2.1960 -1.3070 O 0 0 0 0 0 0 4.8887 3.4097 0.0319 N 0 0 0 0 0 0 3.6094 2.8367 -0.2095 C 0 0 0 0 0 0 2.4879 3.5447 0.2701 C 0 0 0 0 0 0 1.1855 3.0441 0.0837 C 0 0 0 0 0 0 0.9802 1.8183 -0.5927 C 0 0 0 0 0 0 2.1021 1.1006 -1.0559 C 0 0 0 0 0 0 3.4044 1.6007 -0.8676 C 0 0 0 0 0 0 -0.2987 1.2375 -0.8109 N 0 0 0 0 0 0 -1.5205 1.7858 -0.6982 C 0 0 0 0 0 0 -1.7455 2.9723 -0.4695 O 0 0 0 0 0 0 -2.6553 0.8432 -0.9860 C 0 0 0 0 0 0 -2.6032 -0.5117 -0.5835 C 0 0 0 0 0 0 -3.6862 -1.3749 -0.8470 C 0 0 0 0 0 0 -4.8444 -0.9024 -1.5073 C 0 0 0 0 0 0 -4.8979 0.4567 -1.8933 C 0 0 0 0 0 0 -3.8166 1.3214 -1.6301 C 0 0 0 0 0 0 -5.9781 -1.8096 -1.7823 N 0 3 0 0 0 0 -6.9622 -1.3514 -2.3540 O 0 0 0 0 0 0 -5.8807 -2.9805 -1.4283 O 0 5 0 0 0 0 8.7343 2.3010 0.0286 H 0 0 0 0 0 0 9.1307 3.6293 1.1153 H 0 0 0 0 0 0 7.8577 2.4914 1.5423 H 0 0 0 0 0 0 6.9159 4.6636 0.7234 H 0 0 0 0 0 0 7.1840 5.3181 -1.6809 H 0 0 0 0 0 0 8.7242 5.3347 -0.8294 H 0 0 0 0 0 0 8.3287 4.0020 -1.9109 H 0 0 0 0 0 0 4.8979 4.1992 0.6561 H 0 0 0 0 0 0 2.6112 4.4855 0.7859 H 0 0 0 0 0 0 0.3607 3.6203 0.4749 H 0 0 0 0 0 0 1.9805 0.1567 -1.5666 H 0 0 0 0 0 0 4.2297 1.0105 -1.2355 H 0 0 0 0 0 0 -0.3007 0.2834 -1.1307 H 0 0 0 0 0 0 -1.7432 -0.8986 -0.0555 H 0 0 0 0 0 0 -3.6306 -2.4075 -0.5323 H 0 0 0 0 0 0 -5.7758 0.8432 -2.3914 H 0 0 0 0 0 0 -3.8782 2.3607 -1.9244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00469559 > 13.9631 > 0.000113003 > 1 > ZINC00469559-331 $$$$ ZINC00469975 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.9318 5.2373 -1.5560 C 0 0 0 0 0 0 11.5424 4.8694 -1.0778 C 0 0 0 0 0 0 11.3615 4.2762 0.1861 C 0 0 0 0 0 0 10.0699 3.9369 0.6313 C 0 0 0 0 0 0 8.9381 4.1886 -0.1838 C 0 0 0 0 0 0 9.1273 4.7863 -1.4501 C 0 0 0 0 0 0 10.4229 5.1248 -1.8928 C 0 0 0 0 0 0 7.9319 5.0668 -2.3405 C 0 0 0 0 0 0 7.6447 3.8850 0.1831 O 0 0 0 0 0 0 7.4249 3.2765 1.4560 C 0 0 0 0 0 0 5.9276 3.0271 1.6517 C 0 0 0 0 0 0 5.5375 2.4677 2.6741 O 0 0 0 0 0 0 5.1350 3.4484 0.6515 N 0 0 0 0 0 0 3.7253 3.3770 0.4921 C 0 0 0 0 0 0 2.8250 3.0159 1.5418 C 0 0 0 0 0 0 1.4260 2.9713 1.3259 C 0 0 0 0 0 0 0.9692 3.3010 0.0416 C 0 0 0 0 0 0 1.8278 3.6551 -0.9690 C 0 0 0 0 0 0 3.2180 3.7096 -0.7899 C 0 0 0 0 0 0 1.0038 3.9359 -2.1688 C 0 0 0 0 0 0 1.4184 4.2842 -3.2704 O 0 0 0 0 0 0 -0.2708 3.7315 -1.7928 N 0 0 0 0 0 0 -0.4080 3.3543 -0.5094 C 0 0 0 0 0 0 -1.4473 3.1045 0.0937 O 0 0 0 0 0 0 13.0078 5.1416 -2.6395 H 0 0 0 0 0 0 13.1621 6.2677 -1.2845 H 0 0 0 0 0 0 13.6842 4.5872 -1.1084 H 0 0 0 0 0 0 12.2126 4.0784 0.8216 H 0 0 0 0 0 0 9.9784 3.4837 1.6062 H 0 0 0 0 0 0 10.5597 5.5830 -2.8618 H 0 0 0 0 0 0 7.2392 5.7423 -1.8383 H 0 0 0 0 0 0 8.2315 5.5264 -3.2825 H 0 0 0 0 0 0 7.4062 4.1391 -2.5675 H 0 0 0 0 0 0 7.7766 3.9243 2.2602 H 0 0 0 0 0 0 7.9479 2.3213 1.5230 H 0 0 0 0 0 0 5.6622 3.8484 -0.1121 H 0 0 0 0 0 0 3.1840 2.7721 2.5303 H 0 0 0 0 0 0 0.7375 2.6979 2.1130 H 0 0 0 0 0 0 3.8611 3.9928 -1.6112 H 0 0 0 0 0 0 -1.0504 3.8498 -2.4128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00469975 > -4.15254 > 0.000136433 > 1 > ZINC00469975-332 $$$$ ZINC00471237 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.7568 2.5050 -3.6086 C 0 0 0 0 0 0 2.0187 1.5674 -2.6342 C 0 0 1 0 0 0 2.0693 0.5625 -3.0556 H 0 0 0 0 0 0 2.6860 1.5449 -1.2552 C 0 0 0 0 0 0 2.8321 2.7327 -0.5040 C 0 0 0 0 0 0 3.4246 2.6994 0.7731 C 0 0 0 0 0 0 3.8864 1.4814 1.3231 C 0 0 0 0 0 0 3.7427 0.2969 0.5642 C 0 0 0 0 0 0 3.1495 0.3271 -0.7133 C 0 0 0 0 0 0 4.4957 1.4459 2.6687 N 0 3 0 0 0 0 4.9291 0.3747 3.0791 O 0 0 0 0 0 0 4.5200 2.4865 3.3175 O 0 5 0 0 0 0 0.5157 1.8982 -2.5142 C 0 0 0 0 0 0 -0.0438 2.5756 -3.3741 O 0 0 0 0 0 0 -0.1055 1.4065 -1.4306 N 0 0 0 0 0 0 -1.4394 1.6214 -1.0006 C 0 0 0 0 0 0 -2.5185 1.6777 -1.9124 C 0 0 0 0 0 0 -3.8368 1.8257 -1.4425 C 0 0 0 0 0 0 -4.0855 1.9121 -0.0604 C 0 0 0 0 0 0 -3.0160 1.8554 0.8530 C 0 0 0 0 0 0 -1.6877 1.7045 0.3907 C 0 0 0 0 0 0 -0.5780 1.7139 1.2817 N 0 0 0 0 0 0 -0.5124 1.1852 2.5135 C 0 0 0 0 0 0 -1.4230 0.5558 3.0432 O 0 0 0 0 0 0 0.8043 1.3642 3.2566 C 0 0 0 0 0 0 3.8065 2.2265 -3.7005 H 0 0 0 0 0 0 2.3182 2.4587 -4.6064 H 0 0 0 0 0 0 2.7123 3.5446 -3.2835 H 0 0 0 0 0 0 2.4881 3.6773 -0.9038 H 0 0 0 0 0 0 3.5299 3.6185 1.3328 H 0 0 0 0 0 0 4.0919 -0.6449 0.9644 H 0 0 0 0 0 0 3.0559 -0.5940 -1.2725 H 0 0 0 0 0 0 0.4885 0.9090 -0.7862 H 0 0 0 0 0 0 -2.3481 1.5988 -2.9766 H 0 0 0 0 0 0 -4.6573 1.8686 -2.1441 H 0 0 0 0 0 0 -5.0971 2.0257 0.3019 H 0 0 0 0 0 0 -3.2274 1.9375 1.9096 H 0 0 0 0 0 0 0.2592 2.1494 0.9307 H 0 0 0 0 0 0 1.2516 2.3360 3.0480 H 0 0 0 0 0 0 0.6391 1.2939 4.3323 H 0 0 0 0 0 0 1.5053 0.5802 2.9717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00471237 > 2_S_13_4_1_3 > 0.161393 > 0.000144477 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC00471237-333 $$$$ ZINC00471238 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -6.3862 5.0132 3.6960 C 0 0 0 0 0 0 -5.0675 4.9904 2.9022 C 0 0 2 0 0 0 -4.3644 5.6195 3.4504 H 0 0 0 0 0 0 -5.1953 5.5782 1.4898 C 0 0 0 0 0 0 -6.2893 5.2573 0.6537 C 0 0 0 0 0 0 -6.3657 5.7801 -0.6521 C 0 0 0 0 0 0 -5.3561 6.6362 -1.1483 C 0 0 0 0 0 0 -4.2672 6.9586 -0.3061 C 0 0 0 0 0 0 -4.1874 6.4360 0.9993 C 0 0 0 0 0 0 -5.4306 7.1743 -2.5223 N 0 3 0 0 0 0 -4.4869 7.8429 -2.9310 O 0 0 0 0 0 0 -6.4225 6.9114 -3.1936 O 0 5 0 0 0 0 -4.4425 3.5798 2.8973 C 0 0 0 0 0 0 -4.0860 3.0771 3.9600 O 0 0 0 0 0 0 -4.3089 2.9848 1.7009 N 0 0 0 0 0 0 -3.7515 1.7241 1.3627 C 0 0 0 0 0 0 -3.7430 0.6291 2.2585 C 0 0 0 0 0 0 -3.2377 -0.6192 1.8492 C 0 0 0 0 0 0 -2.7448 -0.7859 0.5423 C 0 0 0 0 0 0 -2.7524 0.2973 -0.3559 C 0 0 0 0 0 0 -3.2584 1.5551 0.0460 C 0 0 0 0 0 0 -3.2162 2.6823 -0.8206 N 0 0 0 0 0 0 -3.4833 2.7054 -2.1355 C 0 0 0 0 0 0 -3.8415 1.7251 -2.7806 O 0 0 0 0 0 0 -3.3549 4.0517 -2.8361 C 0 0 0 0 0 0 -6.2274 4.6744 4.7209 H 0 0 0 0 0 0 -6.7956 6.0221 3.7463 H 0 0 0 0 0 0 -7.1421 4.3620 3.2576 H 0 0 0 0 0 0 -7.0762 4.6012 0.9992 H 0 0 0 0 0 0 -7.2077 5.5200 -1.2787 H 0 0 0 0 0 0 -3.4862 7.6158 -0.6628 H 0 0 0 0 0 0 -3.3430 6.6990 1.6222 H 0 0 0 0 0 0 -4.6336 3.5405 0.9247 H 0 0 0 0 0 0 -4.1342 0.7240 3.2608 H 0 0 0 0 0 0 -3.2357 -1.4512 2.5387 H 0 0 0 0 0 0 -2.3590 -1.7446 0.2267 H 0 0 0 0 0 0 -2.3616 0.1544 -1.3534 H 0 0 0 0 0 0 -2.9901 3.5615 -0.3857 H 0 0 0 0 0 0 -2.7164 3.9503 -3.7140 H 0 0 0 0 0 0 -4.3356 4.3894 -3.1712 H 0 0 0 0 0 0 -2.9246 4.8149 -2.1881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00471238 > 2_R_13_4_1_3 > 0.952469 > 8.5327e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC00471238-334 $$$$ ZINC00471590 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.1590 10.7010 3.1629 C 0 0 0 0 0 0 -0.1978 10.1431 1.7717 C 0 0 1 0 0 0 -1.1163 10.6416 1.4592 H 0 0 0 0 0 0 0.8834 10.4629 0.7332 C 0 0 0 0 0 0 2.2328 10.1068 0.9547 C 0 0 0 0 0 0 3.2156 10.4030 -0.0099 C 0 0 0 0 0 0 2.8720 11.0633 -1.2120 C 0 0 0 0 0 0 1.5205 11.4194 -1.4271 C 0 0 0 0 0 0 0.5354 11.1236 -0.4644 C 0 0 0 0 0 0 3.9036 11.3735 -2.2237 N 0 3 0 0 0 0 3.5513 11.9373 -3.2548 O 0 0 0 0 0 0 5.0623 11.0463 -1.9884 O 0 5 0 0 0 0 -0.5493 8.6392 1.8253 C 0 0 0 0 0 0 -1.2179 8.2157 2.7657 O 0 0 0 0 0 0 -0.1213 7.8771 0.8018 N 0 0 0 0 0 0 -0.2741 6.4834 0.5699 C 0 0 0 0 0 0 -0.0051 6.0146 -0.7326 C 0 0 0 0 0 0 -0.1162 4.6452 -1.0392 C 0 0 0 0 0 0 -0.4810 3.7145 -0.0445 C 0 0 0 0 0 0 -0.7520 4.1821 1.2629 C 0 0 0 0 0 0 -0.6437 5.5522 1.5689 C 0 0 0 0 0 0 -0.5910 2.3510 -0.4325 N 0 0 0 0 0 0 -0.5629 1.2469 0.3336 C 0 0 0 0 0 0 -0.4022 1.2392 1.5505 O 0 0 0 0 0 0 -0.7216 -0.0757 -0.4037 C 0 0 0 0 0 0 -0.6570 10.5469 3.8704 H 0 0 0 0 0 0 1.0431 10.2192 3.5800 H 0 0 0 0 0 0 0.3500 11.7730 3.1165 H 0 0 0 0 0 0 2.5232 9.6000 1.8648 H 0 0 0 0 0 0 4.2427 10.1225 0.1772 H 0 0 0 0 0 0 1.2359 11.9285 -2.3373 H 0 0 0 0 0 0 -0.4895 11.4127 -0.6530 H 0 0 0 0 0 0 0.3747 8.3944 0.0919 H 0 0 0 0 0 0 0.2844 6.7029 -1.5130 H 0 0 0 0 0 0 0.0914 4.3169 -2.0469 H 0 0 0 0 0 0 -1.0507 3.5082 2.0520 H 0 0 0 0 0 0 -0.8452 5.8594 2.5839 H 0 0 0 0 0 0 -0.6551 2.1841 -1.4231 H 0 0 0 0 0 0 -1.6639 -0.1002 -0.9509 H 0 0 0 0 0 0 0.1001 -0.2256 -1.1037 H 0 0 0 0 0 0 -0.7196 -0.9056 0.3039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 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 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00471590 > 2_S_13_4_1_3 > 10.3173 > 0.0001362 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC00471590-335 $$$$ ZINC00471591 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.4600 5.5489 2.0498 C 0 0 0 0 0 0 -5.9540 5.8750 2.0602 C 0 0 2 0 0 0 -5.7086 6.2060 3.0700 H 0 0 0 0 0 0 -5.6179 7.0168 1.0954 C 0 0 0 0 0 0 -5.9418 6.9259 -0.2769 C 0 0 0 0 0 0 -5.6263 7.9812 -1.1548 C 0 0 0 0 0 0 -4.9855 9.1487 -0.6800 C 0 0 0 0 0 0 -4.6653 9.2346 0.6947 C 0 0 0 0 0 0 -4.9789 8.1803 1.5750 C 0 0 0 0 0 0 -4.6576 10.2569 -1.6011 N 0 3 0 0 0 0 -4.0949 11.2449 -1.1401 O 0 0 0 0 0 0 -4.9604 10.1356 -2.7838 O 0 5 0 0 0 0 -5.0812 4.6230 1.8166 C 0 0 0 0 0 0 -5.4852 3.5237 2.1912 O 0 0 0 0 0 0 -3.9007 4.8229 1.2023 N 0 0 0 0 0 0 -2.8920 3.8936 0.8310 C 0 0 0 0 0 0 -1.9218 4.3333 -0.0925 C 0 0 0 0 0 0 -0.8809 3.4798 -0.5041 C 0 0 0 0 0 0 -0.7915 2.1620 0.0043 C 0 0 0 0 0 0 -1.7514 1.7298 0.9429 C 0 0 0 0 0 0 -2.7917 2.5838 1.3557 C 0 0 0 0 0 0 0.2308 1.2376 -0.3488 N 0 0 0 0 0 0 1.1277 1.2884 -1.3490 C 0 0 0 0 0 0 1.2125 2.1904 -2.1773 O 0 0 0 0 0 0 2.0881 0.1101 -1.4352 C 0 0 0 0 0 0 -7.7841 5.1609 1.0841 H 0 0 0 0 0 0 -7.7065 4.7968 2.8006 H 0 0 0 0 0 0 -8.0532 6.4358 2.2718 H 0 0 0 0 0 0 -6.4322 6.0440 -0.6659 H 0 0 0 0 0 0 -5.8818 7.8938 -2.2016 H 0 0 0 0 0 0 -4.1782 10.1194 1.0799 H 0 0 0 0 0 0 -4.7277 8.2761 2.6224 H 0 0 0 0 0 0 -3.7571 5.7753 0.9012 H 0 0 0 0 0 0 -1.9651 5.3319 -0.5020 H 0 0 0 0 0 0 -0.1606 3.8659 -1.2090 H 0 0 0 0 0 0 -1.7052 0.7339 1.3581 H 0 0 0 0 0 0 -3.4976 2.2096 2.0814 H 0 0 0 0 0 0 0.2676 0.4027 0.2126 H 0 0 0 0 0 0 1.5425 -0.8175 -1.6077 H 0 0 0 0 0 0 2.7867 0.2507 -2.2607 H 0 0 0 0 0 0 2.6655 0.0168 -0.5155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 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 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC00471591 > 2_R_13_4_1_3 > 9.28093 > 6.65796e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC00471591-336 $$$$ ZINC00472489 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3859 1.4215 1.0422 C 0 0 0 0 0 0 -1.1548 1.9460 0.3319 C 0 0 0 0 0 0 -0.3088 1.0601 -0.3651 C 0 0 0 0 0 0 0.8344 1.5520 -1.0223 C 0 0 0 0 0 0 1.1371 2.9264 -0.9819 C 0 0 0 0 0 0 0.3029 3.8219 -0.2762 C 0 0 0 0 0 0 -0.8473 3.3221 0.3722 C 0 0 0 0 0 0 0.5465 5.1473 -0.2313 N 0 0 0 0 0 0 1.6698 5.9320 -0.1182 C 0 0 0 0 0 0 1.3947 7.2130 0.0269 N 0 0 0 0 0 0 2.4950 7.9530 0.1382 C 0 0 0 0 0 0 3.7571 7.5349 0.1104 N 0 0 0 0 0 0 3.8334 6.2309 -0.0306 C 0 0 0 0 0 0 2.8620 5.3549 -0.1644 N 0 0 0 0 0 0 5.0934 5.7249 -0.0608 N 0 0 0 0 0 0 2.2851 9.4328 0.3624 C 0 0 0 0 0 0 2.1047 9.7566 2.1412 S 0 0 0 0 0 0 1.9061 11.5003 2.0627 C 0 0 0 0 0 0 1.8684 12.2154 0.9427 N 0 0 0 0 0 0 1.6982 13.5320 1.3562 C 0 0 0 0 0 0 1.6376 13.5701 2.7276 C 0 0 0 0 0 0 1.7722 12.2586 3.1663 N 0 0 0 0 0 0 1.7682 11.8089 4.5446 C 0 0 0 0 0 0 -2.1535 1.2036 2.0849 H 0 0 0 0 0 0 -3.1922 2.1550 1.0152 H 0 0 0 0 0 0 -2.7488 0.5067 0.5727 H 0 0 0 0 0 0 -0.5316 0.0032 -0.3997 H 0 0 0 0 0 0 1.4826 0.8759 -1.5598 H 0 0 0 0 0 0 2.0156 3.2852 -1.4977 H 0 0 0 0 0 0 -1.4989 3.9927 0.9134 H 0 0 0 0 0 0 -0.2726 5.7080 -0.0735 H 0 0 0 0 0 0 5.8473 6.3780 -0.1878 H 0 0 0 0 0 0 5.1979 4.7774 -0.3814 H 0 0 0 0 0 0 3.1322 9.9945 -0.0333 H 0 0 0 0 0 0 1.3933 9.7666 -0.1691 H 0 0 0 0 0 0 1.6334 14.3407 0.6420 H 0 0 0 0 0 0 1.5130 14.4028 3.4040 H 0 0 0 0 0 0 2.7113 11.3102 4.7706 H 0 0 0 0 0 0 1.6429 12.6549 5.2202 H 0 0 0 0 0 0 0.9486 11.1062 4.6989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00472489 > -221.938 > 0.000118058 > 1 > ZINC00472489-337 $$$$ ZINC00472534 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 -2.1977 5.9296 2.0635 C 0 0 0 0 0 0 -1.5916 4.7553 1.3235 C 0 0 0 0 0 0 -0.6877 4.9754 0.2654 C 0 0 0 0 0 0 -0.1249 3.8860 -0.4273 C 0 0 0 0 0 0 -0.4587 2.5588 -0.0642 C 0 0 0 0 0 0 -1.3724 2.3474 0.9903 C 0 0 0 0 0 0 -1.9349 3.4369 1.6819 C 0 0 0 0 0 0 0.0508 1.4015 -0.7118 N 0 0 0 0 0 0 1.0555 1.2637 -1.5932 C 0 0 0 0 0 0 1.7487 2.1911 -2.0100 O 0 0 0 0 0 0 1.3180 -0.1708 -2.0841 C 0 0 1 0 0 0 0.3535 -0.6495 -2.2560 H 0 0 0 0 0 0 2.0596 -0.1888 -3.4328 C 0 0 0 0 0 0 2.2390 -1.1591 -0.8600 S 0 0 0 0 0 0 0.9447 -1.6959 0.3257 C 0 0 0 0 0 0 -0.3078 -1.3698 0.1904 N 0 0 0 0 0 0 -1.2442 -1.7512 1.1531 C 0 0 0 0 0 0 -2.4372 -1.4880 1.0249 O 0 0 0 0 0 0 -0.7417 -2.4408 2.3401 C 0 0 0 0 0 0 0.5618 -2.7689 2.4465 C 0 0 0 0 0 0 1.4395 -2.4685 1.3996 N 0 0 0 0 0 0 2.8037 -3.0100 1.4398 C 0 0 0 0 0 0 3.7726 -2.1167 2.1906 C 0 0 0 0 0 0 4.5543 -2.5269 3.2011 C 0 0 0 0 0 0 0.9781 -3.3934 3.6097 N 0 0 0 0 0 0 -3.1175 6.2486 1.5729 H 0 0 0 0 0 0 -2.4320 5.6623 3.0943 H 0 0 0 0 0 0 -1.5080 6.7739 2.0840 H 0 0 0 0 0 0 -0.4212 5.9812 -0.0249 H 0 0 0 0 0 0 0.5562 4.0983 -1.2369 H 0 0 0 0 0 0 -1.6505 1.3443 1.2795 H 0 0 0 0 0 0 -2.6321 3.2541 2.4866 H 0 0 0 0 0 0 -0.3591 0.5209 -0.4193 H 0 0 0 0 0 0 2.1459 -1.2041 -3.8189 H 0 0 0 0 0 0 1.5341 0.4068 -4.1803 H 0 0 0 0 0 0 3.0670 0.2181 -3.3353 H 0 0 0 0 0 0 -1.4396 -2.6702 3.1320 H 0 0 0 0 0 0 2.7877 -3.9963 1.9043 H 0 0 0 0 0 0 3.1922 -3.2000 0.4400 H 0 0 0 0 0 0 3.8231 -1.0868 1.8646 H 0 0 0 0 0 0 5.2269 -1.8394 3.6939 H 0 0 0 0 0 0 4.5396 -3.5493 3.5494 H 0 0 0 0 0 0 1.9659 -3.4251 3.8218 H 0 0 0 0 0 0 0.3715 -3.4477 4.4150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 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 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00472534 > 11_R_14_9_13_12 > 5.19011 > 0.000116396 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC00472534-338 $$$$ ZINC00472535 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.1521 6.6029 -8.1542 C 0 0 0 0 0 0 2.0549 6.3476 -7.1420 C 0 0 0 0 0 0 1.6944 7.3503 -6.2202 C 0 0 0 0 0 0 0.6723 7.1177 -5.2797 C 0 0 0 0 0 0 -0.0004 5.8722 -5.2488 C 0 0 0 0 0 0 0.3605 4.8766 -6.1815 C 0 0 0 0 0 0 1.3820 5.1101 -7.1217 C 0 0 0 0 0 0 -1.0480 5.5518 -4.3443 N 0 0 0 0 0 0 -1.4873 6.1953 -3.2498 C 0 0 0 0 0 0 -1.0167 7.2506 -2.8259 O 0 0 0 0 0 0 -2.6634 5.5290 -2.5142 C 0 0 2 0 0 0 -3.3750 5.1825 -3.2641 H 0 0 0 0 0 0 -3.4231 6.5274 -1.6223 C 0 0 0 0 0 0 -2.1319 4.0956 -1.5208 S 0 0 0 0 0 0 -2.0025 2.7368 -2.7494 C 0 0 0 0 0 0 -2.2831 2.9100 -4.0081 N 0 0 0 0 0 0 -2.1441 1.8590 -4.9151 C 0 0 0 0 0 0 -2.4083 2.0029 -6.1061 O 0 0 0 0 0 0 -1.6481 0.5865 -4.3960 C 0 0 0 0 0 0 -1.3672 0.4359 -3.0859 C 0 0 0 0 0 0 -1.5643 1.5073 -2.2056 N 0 0 0 0 0 0 -1.2703 1.3255 -0.7783 C 0 0 0 0 0 0 0.1702 1.6491 -0.4305 C 0 0 0 0 0 0 0.5416 2.4974 0.5399 C 0 0 0 0 0 0 -0.8842 -0.7962 -2.6760 N 0 0 0 0 0 0 3.6577 5.6753 -8.4240 H 0 0 0 0 0 0 2.7331 7.0427 -9.0595 H 0 0 0 0 0 0 3.8993 7.2881 -7.7529 H 0 0 0 0 0 0 2.1972 8.3065 -6.2290 H 0 0 0 0 0 0 0.4219 7.9149 -4.5970 H 0 0 0 0 0 0 -0.1445 3.9214 -6.1838 H 0 0 0 0 0 0 1.6437 4.3349 -7.8271 H 0 0 0 0 0 0 -1.5056 4.6604 -4.5037 H 0 0 0 0 0 0 -3.7443 7.4004 -2.1917 H 0 0 0 0 0 0 -4.3118 6.0686 -1.1897 H 0 0 0 0 0 0 -2.7965 6.8803 -0.8022 H 0 0 0 0 0 0 -1.5056 -0.2268 -5.0924 H 0 0 0 0 0 0 -1.4619 0.2921 -0.4925 H 0 0 0 0 0 0 -1.9515 1.8950 -0.1469 H 0 0 0 0 0 0 0.9287 1.1501 -1.0170 H 0 0 0 0 0 0 1.5852 2.6897 0.7427 H 0 0 0 0 0 0 -0.1897 3.0159 1.1434 H 0 0 0 0 0 0 -0.6204 -0.9734 -1.7175 H 0 0 0 0 0 0 -0.7337 -1.5601 -3.3194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 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 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC00472535 > 11_S_14_9_13_12 > 5.44383 > 7.71077e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC00472535-339 $$$$ ZINC00474231 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -7.0086 5.1927 10.3765 C 0 0 0 0 0 0 -6.0873 6.1527 9.7066 C 0 0 0 0 0 0 -5.7711 7.4647 9.9200 C 0 0 0 0 0 0 -4.8117 7.8092 8.9279 C 0 0 0 0 0 0 -4.6088 6.6849 8.1782 C 0 0 0 0 0 0 -5.3850 5.6658 8.6466 O 0 0 0 0 0 0 -3.7740 6.4088 7.0557 C 0 0 0 0 0 0 -3.6570 5.2436 6.3925 C 0 0 0 0 0 0 -2.7567 5.1200 5.2607 C 0 0 0 0 0 0 -2.0469 6.0257 4.8280 O 0 0 0 0 0 0 -2.8148 3.8832 4.7373 N 0 0 0 0 0 0 -2.1034 3.3334 3.6353 C 0 0 0 0 0 0 -2.6210 2.1503 3.0615 C 0 0 0 0 0 0 -1.9635 1.5331 1.9788 C 0 0 0 0 0 0 -0.7780 2.0948 1.4701 C 0 0 0 0 0 0 -0.2419 3.2644 2.0398 C 0 0 0 0 0 0 -0.9015 3.8826 3.1210 C 0 0 0 0 0 0 0.0550 1.2892 0.1000 S 0 0 0 0 0 0 -0.0592 -0.1669 0.2704 O 0 0 0 0 0 0 1.3727 1.9086 -0.1029 O 0 0 0 0 0 0 -0.9098 1.6747 -1.2600 N 0 0 0 0 0 0 -1.2472 2.9593 -1.6702 C 0 0 0 0 0 0 -1.1480 3.9470 -0.9498 O 0 0 0 0 0 0 -1.7563 3.0725 -3.1004 C 0 0 0 0 0 0 -7.7609 4.8285 9.6770 H 0 0 0 0 0 0 -6.4579 4.3339 10.7601 H 0 0 0 0 0 0 -7.5242 5.6650 11.2126 H 0 0 0 0 0 0 -6.1784 8.0991 10.6938 H 0 0 0 0 0 0 -4.3276 8.7634 8.7796 H 0 0 0 0 0 0 -3.1803 7.2500 6.7232 H 0 0 0 0 0 0 -4.2468 4.4005 6.7205 H 0 0 0 0 0 0 -3.4940 3.2758 5.1639 H 0 0 0 0 0 0 -3.5293 1.7064 3.4423 H 0 0 0 0 0 0 -2.3544 0.6282 1.5374 H 0 0 0 0 0 0 0.6684 3.6866 1.6394 H 0 0 0 0 0 0 -0.4600 4.7744 3.5403 H 0 0 0 0 0 0 -0.9400 0.8911 -1.9039 H 0 0 0 0 0 0 -0.9863 2.7593 -3.8051 H 0 0 0 0 0 0 -2.6423 2.4545 -3.2435 H 0 0 0 0 0 0 -2.0217 4.1062 -3.3241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00474231 > -46.2901 > 5.12861e-05 > 1 > ZINC00474231-340 $$$$ ZINC00474730 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.9676 -2.9081 -0.1691 C 0 0 0 0 0 0 -0.7978 -1.9868 -0.2118 C 0 0 0 0 0 0 0.5488 -2.1744 -0.3472 C 0 0 0 0 0 0 1.1364 -0.8794 -0.3110 C 0 0 0 0 0 0 0.1089 0.0082 -0.1562 C 0 0 0 0 0 0 -1.0785 -0.6598 -0.0946 O 0 0 0 0 0 0 0.0659 1.4297 -0.0538 C 0 0 0 0 0 0 -1.0234 2.2044 0.1001 C 0 0 0 0 0 0 -0.8991 3.6464 0.1881 C 0 0 0 0 0 0 0.1516 4.2826 0.1387 O 0 0 0 0 0 0 -2.0873 4.2389 0.3342 N 0 0 0 0 0 0 -2.2643 5.6771 0.4555 C 0 0 0 0 0 0 -3.7248 6.0738 0.3292 C 0 0 0 0 0 0 -4.4868 5.6324 -0.7764 C 0 0 0 0 0 0 -5.8434 5.9969 -0.8934 C 0 0 0 0 0 0 -6.4353 6.8018 0.0988 C 0 0 0 0 0 0 -5.6823 7.2533 1.1990 C 0 0 0 0 0 0 -4.3256 6.8882 1.3142 C 0 0 0 0 0 0 -8.1526 7.2882 -0.0449 S 0 0 0 0 0 0 -8.6136 6.9930 -1.4077 O 0 0 0 0 0 0 -8.8938 6.8193 1.1322 O 0 0 0 0 0 0 -8.0768 8.9819 0.0686 N 0 0 0 0 0 0 -2.6616 -2.6876 -0.9801 H 0 0 0 0 0 0 -1.6511 -3.9464 -0.2672 H 0 0 0 0 0 0 -2.5046 -2.8056 0.7739 H 0 0 0 0 0 0 1.0502 -3.1247 -0.4585 H 0 0 0 0 0 0 2.1837 -0.6264 -0.3885 H 0 0 0 0 0 0 1.0330 1.9115 -0.1095 H 0 0 0 0 0 0 -1.9937 1.7333 0.1570 H 0 0 0 0 0 0 -2.9140 3.6656 0.3819 H 0 0 0 0 0 0 -1.8572 6.0070 1.4129 H 0 0 0 0 0 0 -1.6954 6.1902 -0.3228 H 0 0 0 0 0 0 -4.0314 5.0188 -1.5412 H 0 0 0 0 0 0 -6.4323 5.6648 -1.7365 H 0 0 0 0 0 0 -6.1562 7.8738 1.9462 H 0 0 0 0 0 0 -3.7524 7.2342 2.1628 H 0 0 0 0 0 0 -7.7223 9.3492 -0.8114 H 0 0 0 0 0 0 -9.0174 9.3269 0.2466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 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 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00474730 > -46.0002 > 0.000134653 > 1 > ZINC00474730-341 $$$$ ZINC00475021 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -5.4898 -2.5646 1.9550 C 0 0 0 0 0 0 -4.8957 -2.9979 0.6066 C 0 0 0 0 0 0 -5.8945 -2.8035 -0.5439 C 0 0 0 0 0 0 -3.5766 -2.2914 0.3248 C 0 0 0 0 0 0 -2.3893 -3.0405 0.1879 C 0 0 0 0 0 0 -1.1665 -2.3933 -0.0758 C 0 0 0 0 0 0 -1.1095 -0.9881 -0.1948 C 0 0 0 0 0 0 -2.3042 -0.2396 -0.0755 C 0 0 0 0 0 0 -3.5270 -0.8876 0.1874 C 0 0 0 0 0 0 0.2026 -0.3180 -0.4853 C 0 0 0 0 0 0 1.0458 -0.8751 -1.1852 O 0 0 0 0 0 0 0.3667 0.8667 0.1280 N 0 0 0 0 0 0 1.4534 1.7808 0.0649 C 0 0 0 0 0 0 1.2110 3.0994 0.5118 C 0 0 0 0 0 0 2.2402 4.0616 0.4916 C 0 0 0 0 0 0 3.5208 3.7038 0.0337 C 0 0 0 0 0 0 3.7823 2.3925 -0.4044 C 0 0 0 0 0 0 2.7519 1.4311 -0.3861 C 0 0 0 0 0 0 4.8128 4.9432 0.0059 S 0 0 0 0 0 0 4.7739 5.7195 1.2515 O 0 0 0 0 0 0 6.0551 4.3250 -0.4745 O 0 0 0 0 0 0 4.2974 5.9845 -1.2328 N 0 0 0 0 0 0 -5.7359 -1.5028 1.9665 H 0 0 0 0 0 0 -6.4027 -3.1175 2.1777 H 0 0 0 0 0 0 -4.7866 -2.7510 2.7674 H 0 0 0 0 0 0 -4.6908 -4.0675 0.6757 H 0 0 0 0 0 0 -6.1625 -1.7550 -0.6744 H 0 0 0 0 0 0 -5.4753 -3.1579 -1.4862 H 0 0 0 0 0 0 -6.8146 -3.3600 -0.3640 H 0 0 0 0 0 0 -2.4080 -4.1170 0.2792 H 0 0 0 0 0 0 -0.2639 -2.9787 -0.1867 H 0 0 0 0 0 0 -2.3002 0.8333 -0.1999 H 0 0 0 0 0 0 -4.4314 -0.3033 0.2754 H 0 0 0 0 0 0 -0.4281 1.1537 0.6750 H 0 0 0 0 0 0 0.2334 3.3893 0.8689 H 0 0 0 0 0 0 2.0626 5.0736 0.8264 H 0 0 0 0 0 0 4.7716 2.1262 -0.7476 H 0 0 0 0 0 0 2.9887 0.4303 -0.7152 H 0 0 0 0 0 0 4.8346 6.8458 -1.1622 H 0 0 0 0 0 0 4.4676 5.5314 -2.1277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC00475021 > -15.4695 > 0.000111474 > 1 > ZINC00475021-342 $$$$ ZINC00477228 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3166 1.1538 0.9570 C 0 0 0 0 0 0 -1.1185 1.7589 0.2543 C 0 0 0 0 0 0 -0.2522 0.9407 -0.4983 C 0 0 0 0 0 0 0.8599 1.5073 -1.1487 C 0 0 0 0 0 0 1.1113 2.8888 -1.0460 C 0 0 0 0 0 0 0.2567 3.7167 -0.2842 C 0 0 0 0 0 0 -0.8623 3.1422 0.3570 C 0 0 0 0 0 0 0.4506 5.0468 -0.1775 N 0 0 0 0 0 0 1.5446 5.8714 -0.0583 C 0 0 0 0 0 0 1.2232 7.1303 0.1652 N 0 0 0 0 0 0 2.2958 7.9096 0.2749 C 0 0 0 0 0 0 3.5724 7.5451 0.1992 N 0 0 0 0 0 0 3.6963 6.2548 -0.0143 C 0 0 0 0 0 0 2.7573 5.3462 -0.1604 N 0 0 0 0 0 0 4.9741 5.8029 -0.0978 N 0 0 0 0 0 0 2.0350 9.3798 0.4719 C 0 0 0 0 0 0 1.9290 10.1812 -1.1495 S 0 0 0 0 0 0 1.9130 11.8776 -0.6559 C 0 0 0 0 0 0 1.6118 12.1521 0.6066 N 0 0 0 0 0 0 1.5880 13.4508 0.9430 C 0 0 0 0 0 0 1.8675 14.4616 0.0143 C 0 0 0 0 0 0 2.1712 14.0423 -1.2870 C 0 0 0 0 0 0 2.1898 12.7446 -1.6186 N 0 0 0 0 0 0 2.4853 15.0300 -2.3886 C 0 0 0 0 0 0 -2.0582 0.8946 1.9840 H 0 0 0 0 0 0 -3.1501 1.8565 0.9786 H 0 0 0 0 0 0 -2.6531 0.2498 0.4487 H 0 0 0 0 0 0 -0.4357 -0.1210 -0.5813 H 0 0 0 0 0 0 1.5231 0.8836 -1.7293 H 0 0 0 0 0 0 1.9659 3.3054 -1.5586 H 0 0 0 0 0 0 -1.5293 3.7603 0.9401 H 0 0 0 0 0 0 -0.3875 5.5685 0.0110 H 0 0 0 0 0 0 5.0951 4.8893 -0.5005 H 0 0 0 0 0 0 5.6817 6.4993 -0.2576 H 0 0 0 0 0 0 1.1085 9.5339 1.0257 H 0 0 0 0 0 0 2.8451 9.8223 1.0526 H 0 0 0 0 0 0 1.3432 13.6874 1.9679 H 0 0 0 0 0 0 1.8447 15.5044 0.2948 H 0 0 0 0 0 0 1.5757 15.2868 -2.9312 H 0 0 0 0 0 0 2.9171 15.9440 -1.9814 H 0 0 0 0 0 0 3.1975 14.6041 -3.0962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00477228 > -337.647 > 9.1915e-05 > 1 > ZINC00477228-343 $$$$ ZINC00478429 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.3932 1.6598 -2.8644 C 0 0 0 0 0 0 -5.3637 0.7000 -1.8353 C 0 0 0 0 0 0 -4.2978 0.6843 -0.9146 C 0 0 0 0 0 0 -3.2564 1.6307 -1.0087 C 0 0 0 0 0 0 -3.2849 2.5819 -2.0553 C 0 0 0 0 0 0 -4.3512 2.5994 -2.9748 C 0 0 0 0 0 0 -2.2613 1.5816 -0.0966 N 0 0 0 0 0 0 -1.2323 2.5091 0.1126 C 0 0 0 0 0 0 -1.5355 3.9121 0.4034 C 0 0 0 0 0 0 -0.5091 4.7654 0.5839 C 0 0 0 0 0 0 0.8158 4.3362 0.5162 N 0 0 0 0 0 0 1.5453 5.0168 0.6605 H 0 0 0 0 0 0 1.1820 3.0603 0.2946 C 0 0 0 0 0 0 2.3739 2.7676 0.2742 O 0 0 0 0 0 0 0.0721 2.1187 0.0884 C 0 0 0 0 0 0 0.4609 0.7675 -0.1571 C 0 0 0 0 0 0 0.6780 -0.3573 -0.3415 N 0 0 0 0 0 0 -2.8633 4.3143 0.5103 N 0 0 0 0 0 0 -3.2329 5.5967 0.7472 N 0 0 0 0 0 0 -4.4801 5.9214 0.7038 C 0 0 0 0 0 0 -5.6275 4.9800 0.3739 C 0 0 0 0 0 0 -6.7291 5.0757 1.4478 C 0 0 0 0 0 0 -7.1761 6.5284 1.6943 C 0 0 0 0 0 0 -5.9706 7.4144 2.0584 C 0 0 0 0 0 0 -4.8613 7.3502 0.9901 C 0 0 0 0 0 0 -6.2099 1.6711 -3.5723 H 0 0 0 0 0 0 -6.1587 -0.0269 -1.7523 H 0 0 0 0 0 0 -4.2946 -0.0584 -0.1298 H 0 0 0 0 0 0 -2.4934 3.3095 -2.1636 H 0 0 0 0 0 0 -4.3652 3.3333 -3.7676 H 0 0 0 0 0 0 -2.1298 0.6617 0.3052 H 0 0 0 0 0 0 -0.6246 5.8154 0.8122 H 0 0 0 0 0 0 -3.5978 3.6310 0.3542 H 0 0 0 0 0 0 -6.0437 5.2650 -0.5927 H 0 0 0 0 0 0 -5.3213 3.9405 0.2687 H 0 0 0 0 0 0 -6.3604 4.6477 2.3816 H 0 0 0 0 0 0 -7.5860 4.4692 1.1525 H 0 0 0 0 0 0 -7.9184 6.5610 2.4930 H 0 0 0 0 0 0 -7.6653 6.9206 0.8014 H 0 0 0 0 0 0 -5.5640 7.0960 3.0199 H 0 0 0 0 0 0 -6.2944 8.4471 2.1922 H 0 0 0 0 0 0 -3.9936 7.9261 1.3154 H 0 0 0 0 0 0 -5.2129 7.8160 0.0693 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 20 25 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 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00478429 > 31.0902 > 6.52209e-05 > 1 > ZINC00478429-344 $$$$ ZINC00479618 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.6700 -2.1908 -0.6051 C 0 0 0 0 0 0 0.9673 -0.7069 -0.5460 C 0 0 0 0 0 0 0.0767 0.1700 0.1049 C 0 0 0 0 0 0 0.3535 1.5499 0.1577 C 0 0 0 0 0 0 1.5251 2.0688 -0.4333 C 0 0 0 0 0 0 2.4086 1.1867 -1.0947 C 0 0 0 0 0 0 2.1330 -0.1931 -1.1483 C 0 0 0 0 0 0 1.7433 3.3982 -0.3799 N 0 0 0 0 0 0 2.8474 4.2012 -0.2162 C 0 0 0 0 0 0 2.5475 5.4798 -0.1004 N 0 0 0 0 0 0 3.6294 6.2347 0.0700 C 0 0 0 0 0 0 4.8961 5.8340 0.1248 N 0 0 0 0 0 0 4.9986 4.5313 -0.0123 C 0 0 0 0 0 0 4.0475 3.6399 -0.1824 N 0 0 0 0 0 0 6.2649 4.0430 0.0289 N 0 0 0 0 0 0 3.3896 7.7088 0.2648 C 0 0 0 0 0 0 3.1534 8.0380 2.0311 S 0 0 0 0 0 0 3.1487 9.8055 2.0245 C 0 0 0 0 0 0 2.9806 10.4195 0.8609 N 0 0 0 0 0 0 2.9628 11.7604 0.8920 C 0 0 0 0 0 0 3.1142 12.4724 2.0864 C 0 0 0 0 0 0 3.2821 11.7088 3.2469 C 0 0 0 0 0 0 3.2975 10.3699 3.2113 N 0 0 0 0 0 0 0.0912 -2.4230 -1.4993 H 0 0 0 0 0 0 1.5925 -2.7715 -0.6321 H 0 0 0 0 0 0 0.0987 -2.5091 0.2674 H 0 0 0 0 0 0 -0.8227 -0.2100 0.5668 H 0 0 0 0 0 0 -0.3419 2.2033 0.6639 H 0 0 0 0 0 0 3.3048 1.5606 -1.5679 H 0 0 0 0 0 0 2.8224 -0.8514 -1.6561 H 0 0 0 0 0 0 0.9079 3.9467 -0.2722 H 0 0 0 0 0 0 6.9573 4.6532 0.4281 H 0 0 0 0 0 0 6.3453 3.0544 0.1972 H 0 0 0 0 0 0 4.2448 8.2737 -0.1078 H 0 0 0 0 0 0 2.5112 8.0298 -0.2959 H 0 0 0 0 0 0 2.8270 12.2717 -0.0496 H 0 0 0 0 0 0 3.1007 13.5517 2.1128 H 0 0 0 0 0 0 3.4046 12.1772 4.2124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 M END > ZINC00479618 > -344.582 > 0.000110763 > 1 > ZINC00479618-345 $$$$ ZINC00480397 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -8.2028 -0.2048 7.7029 C 0 0 0 0 0 0 -7.0218 -0.3785 8.5252 N 0 0 0 0 0 0 -6.8278 -1.2080 9.5619 C 0 0 0 0 0 0 -5.6209 -1.1344 10.1197 N 0 0 0 0 0 0 -4.9591 -0.1712 9.3867 N 0 0 0 0 0 0 -5.8292 0.2440 8.4577 C 0 0 0 0 0 0 -5.5035 1.4738 7.2463 S 0 0 0 0 0 0 -3.7988 1.8797 7.7298 C 0 0 0 0 0 0 -3.2642 2.9592 6.8179 C 0 0 0 0 0 0 -3.4620 4.2133 7.2125 N 0 0 0 0 0 0 -3.0130 5.0753 6.3284 C 0 0 0 0 0 0 -2.4092 4.8478 5.1826 N 0 0 0 0 0 0 -2.2910 3.5500 4.9375 C 0 0 0 0 0 0 -2.6834 2.5452 5.6960 N 0 0 0 0 0 0 -1.6832 3.1507 3.7748 N 0 0 0 0 0 0 -1.3326 3.7414 2.6169 C 0 0 0 0 0 0 -0.8019 5.0491 2.5571 C 0 0 0 0 0 0 -0.4391 5.6121 1.3201 C 0 0 0 0 0 0 -0.5968 4.8674 0.1376 C 0 0 0 0 0 0 -1.1122 3.5582 0.1926 C 0 0 0 0 0 0 -1.4809 2.9816 1.4341 C 0 0 0 0 0 0 -1.9806 1.7002 1.5702 O 0 0 0 0 0 0 -2.1725 0.9258 0.3962 C 0 0 0 0 0 0 -3.1829 6.3820 6.6574 N 0 0 0 0 0 0 -7.9609 -0.4261 6.6629 H 0 0 0 0 0 0 -8.9969 -0.8741 8.0346 H 0 0 0 0 0 0 -8.5514 0.8259 7.7756 H 0 0 0 0 0 0 -7.5880 -1.8862 9.9219 H 0 0 0 0 0 0 -3.1691 0.9916 7.6626 H 0 0 0 0 0 0 -3.7751 2.2221 8.7652 H 0 0 0 0 0 0 -1.7930 2.1567 3.6469 H 0 0 0 0 0 0 -0.6685 5.6298 3.4577 H 0 0 0 0 0 0 -0.0389 6.6147 1.2824 H 0 0 0 0 0 0 -0.3181 5.2991 -0.8129 H 0 0 0 0 0 0 -1.2121 3.0154 -0.7340 H 0 0 0 0 0 0 -2.5846 -0.0454 0.6699 H 0 0 0 0 0 0 -1.2297 0.7487 -0.1231 H 0 0 0 0 0 0 -2.8783 1.4027 -0.2853 H 0 0 0 0 0 0 -2.6541 7.0547 6.1289 H 0 0 0 0 0 0 -3.4186 6.5828 7.6140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 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 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00480397 > -230.977 > 0.000114258 > 1 > ZINC00480397-346 $$$$ ZINC00480398 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.3827 0.5417 0.5998 C 0 0 0 0 0 0 -1.3828 1.2922 1.8047 O 0 0 0 0 0 0 -0.3205 1.1333 2.6743 C 0 0 0 0 0 0 0.8007 0.3071 2.4097 C 0 0 0 0 0 0 1.8518 0.2087 3.3415 C 0 0 0 0 0 0 1.7977 0.9372 4.5434 C 0 0 0 0 0 0 0.6895 1.7598 4.8155 C 0 0 0 0 0 0 -0.3744 1.8510 3.8908 C 0 0 0 0 0 0 -1.4503 2.6333 4.0972 N 0 0 0 0 0 0 -2.2369 2.9559 5.1733 C 0 0 0 0 0 0 -3.3578 3.5657 4.8407 N 0 0 0 0 0 0 -4.1025 3.8621 5.9014 C 0 0 0 0 0 0 -3.8262 3.6175 7.1790 N 0 0 0 0 0 0 -2.6690 3.0108 7.3159 C 0 0 0 0 0 0 -1.8132 2.6398 6.3894 N 0 0 0 0 0 0 -2.3129 2.7281 8.5955 N 0 0 0 0 0 0 -5.4308 4.5145 5.6215 C 0 0 0 0 0 0 -6.6910 3.2260 5.4303 S 0 0 0 0 0 0 -8.1501 4.2191 5.3320 C 0 0 0 0 0 0 -8.0011 5.5235 5.1428 N 0 0 0 0 0 0 -9.1279 6.2459 5.0565 C 0 0 0 0 0 0 -10.3918 5.6562 5.1615 C 0 0 0 0 0 0 -10.4156 4.2711 5.3589 C 0 0 0 0 0 0 -9.2878 3.5535 5.4428 N 0 0 0 0 0 0 -1.3649 -0.5309 0.7978 H 0 0 0 0 0 0 -0.5366 0.8077 -0.0352 H 0 0 0 0 0 0 -2.2936 0.7581 0.0419 H 0 0 0 0 0 0 0.8809 -0.2602 1.4959 H 0 0 0 0 0 0 2.7029 -0.4229 3.1316 H 0 0 0 0 0 0 2.6048 0.8691 5.2580 H 0 0 0 0 0 0 0.6640 2.3196 5.7389 H 0 0 0 0 0 0 -1.9558 2.7746 3.2365 H 0 0 0 0 0 0 -3.0572 2.7489 9.2714 H 0 0 0 0 0 0 -1.5878 2.0396 8.7042 H 0 0 0 0 0 0 -5.6970 5.1763 6.4463 H 0 0 0 0 0 0 -5.3748 5.1195 4.7161 H 0 0 0 0 0 0 -9.0188 7.3093 4.9025 H 0 0 0 0 0 0 -11.2997 6.2366 5.0928 H 0 0 0 0 0 0 -11.3485 3.7345 5.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC00480398 > -351.116 > 0.000120215 > 1 > ZINC00480398-347 $$$$ ZINC00480399 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.8380 9.1186 5.3762 C 0 0 0 0 0 0 -6.8535 8.0849 5.3288 N 0 0 0 0 0 0 -8.2165 8.2774 5.1401 C 0 0 0 0 0 0 -8.7947 7.0320 5.1653 C 0 0 0 0 0 0 -7.8073 6.0739 5.3668 N 0 0 0 0 0 0 -6.6709 6.7578 5.4572 C 0 0 0 0 0 0 -5.0838 6.0504 5.7150 S 0 0 0 0 0 0 -5.5843 4.3058 5.8000 C 0 0 0 0 0 0 -4.3651 3.4420 6.0268 C 0 0 0 0 0 0 -4.0461 3.1943 7.2941 N 0 0 0 0 0 0 -2.9451 2.4837 7.3862 C 0 0 0 0 0 0 -2.1878 2.0008 6.4259 N 0 0 0 0 0 0 -2.6421 2.3356 5.2260 C 0 0 0 0 0 0 -3.7168 3.0423 4.9366 N 0 0 0 0 0 0 -1.9565 1.9076 4.1181 N 0 0 0 0 0 0 -0.7381 1.3867 3.8800 C 0 0 0 0 0 0 -0.1332 0.4390 4.7351 C 0 0 0 0 0 0 1.1369 -0.0832 4.4304 C 0 0 0 0 0 0 1.8050 0.3328 3.2649 C 0 0 0 0 0 0 1.2007 1.2667 2.4015 C 0 0 0 0 0 0 -0.0790 1.7991 2.6994 C 0 0 0 0 0 0 -0.7414 2.7078 1.8959 O 0 0 0 0 0 0 -0.0854 3.1738 0.7266 C 0 0 0 0 0 0 -2.5495 2.1933 8.6527 N 0 0 0 0 0 0 -5.1068 8.9510 4.5847 H 0 0 0 0 0 0 -6.2893 10.1014 5.2409 H 0 0 0 0 0 0 -5.3304 9.0902 6.3409 H 0 0 0 0 0 0 -8.6558 9.2550 5.0069 H 0 0 0 0 0 0 -9.8331 6.7533 5.0553 H 0 0 0 0 0 0 -6.0788 4.0150 4.8724 H 0 0 0 0 0 0 -6.2992 4.1633 6.6112 H 0 0 0 0 0 0 -2.3198 2.3542 3.2904 H 0 0 0 0 0 0 -0.6377 0.1055 5.6297 H 0 0 0 0 0 0 1.5950 -0.8034 5.0924 H 0 0 0 0 0 0 2.7804 -0.0680 3.0300 H 0 0 0 0 0 0 1.7400 1.5565 1.5136 H 0 0 0 0 0 0 0.1114 2.3592 0.0285 H 0 0 0 0 0 0 0.8509 3.6786 0.9687 H 0 0 0 0 0 0 -0.7259 3.8948 0.2187 H 0 0 0 0 0 0 -1.8579 1.4710 8.7581 H 0 0 0 0 0 0 -3.2215 2.3443 9.3851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00480399 > -231.048 > 9.43323e-05 > 1 > ZINC00480399-348 $$$$ ZINC00484384 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7242 -2.5819 -0.6844 C 0 0 0 0 0 0 1.4999 -1.9209 -0.4013 O 0 0 0 0 0 0 1.3831 -0.5896 -0.7375 C 0 0 0 0 0 0 2.4199 0.1784 -1.3201 C 0 0 0 0 0 0 2.2164 1.5373 -1.6289 C 0 0 0 0 0 0 0.9718 2.1589 -1.3639 C 0 0 0 0 0 0 -0.0641 1.3923 -0.7867 C 0 0 0 0 0 0 0.1465 0.0309 -0.4753 C 0 0 0 0 0 0 -1.2352 2.0123 -0.5434 N 0 0 0 0 0 0 -2.3958 1.3788 -0.3289 N 0 0 0 0 0 0 -3.4748 2.0077 0.0310 C 0 0 0 0 0 0 -3.7128 3.3649 0.4900 C 0 0 0 0 0 0 -4.9290 3.6691 0.7545 N 0 0 0 0 0 0 -5.6216 2.5036 0.4948 N 0 0 0 0 0 0 -4.8300 1.4700 0.0956 C 0 0 0 0 0 0 -5.1503 0.3028 -0.1489 O 0 0 0 0 0 0 -7.0370 2.4169 0.6829 C 0 0 0 0 0 0 -7.8550 1.5782 -0.1135 C 0 0 0 0 0 0 -9.2489 1.5359 0.0856 C 0 0 0 0 0 0 -9.8457 2.3378 1.0761 C 0 0 0 0 0 0 -9.0463 3.1856 1.8650 C 0 0 0 0 0 0 -7.6523 3.2272 1.6659 C 0 0 0 0 0 0 -2.6414 4.2250 0.6511 N 0 0 0 0 0 0 0.6981 3.4874 -1.6312 O 0 0 0 0 0 0 1.6952 4.2568 -2.2879 C 0 0 0 0 0 0 3.5545 -2.1347 -0.1364 H 0 0 0 0 0 0 2.6492 -3.6243 -0.3750 H 0 0 0 0 0 0 2.9460 -2.5704 -1.7523 H 0 0 0 0 0 0 3.3847 -0.2522 -1.5391 H 0 0 0 0 0 0 3.0371 2.0816 -2.0685 H 0 0 0 0 0 0 -0.6463 -0.5535 -0.0316 H 0 0 0 0 0 0 -1.2371 2.9474 -0.9389 H 0 0 0 0 0 0 -7.4238 0.9606 -0.8876 H 0 0 0 0 0 0 -9.8584 0.8866 -0.5257 H 0 0 0 0 0 0 -10.9149 2.3041 1.2282 H 0 0 0 0 0 0 -9.5007 3.8055 2.6238 H 0 0 0 0 0 0 -7.0531 3.8836 2.2795 H 0 0 0 0 0 0 -2.7447 5.1290 1.0833 H 0 0 0 0 0 0 -1.7073 3.8407 0.7161 H 0 0 0 0 0 0 1.3165 5.2638 -2.4624 H 0 0 0 0 0 0 2.5959 4.3451 -1.6790 H 0 0 0 0 0 0 1.9543 3.8304 -3.2581 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00484384 > 95.0497 > 7.09049e-05 > 1 > ZINC00484384-349 $$$$ ZINC00485187 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.3527 7.9671 1.6349 C 0 0 0 0 0 0 7.1753 8.5201 0.8155 C 0 0 0 0 0 0 6.0353 7.5110 0.6511 C 0 0 0 0 0 0 6.2799 6.3061 0.6563 O 0 0 0 0 0 0 4.8042 8.0349 0.5237 N 0 0 0 0 0 0 3.5648 7.3617 0.3524 C 0 0 0 0 0 0 2.3917 8.0456 0.7343 C 0 0 0 0 0 0 1.1293 7.4408 0.5784 C 0 0 0 0 0 0 1.0166 6.1428 0.0364 C 0 0 0 0 0 0 2.1894 5.4716 -0.3819 C 0 0 0 0 0 0 3.4525 6.0742 -0.2236 C 0 0 0 0 0 0 -0.3398 5.5141 -0.1185 C 0 0 0 0 0 0 -1.3433 6.2048 -0.2907 O 0 0 0 0 0 0 -0.3614 4.1818 0.0290 N 0 0 0 0 0 0 -1.4757 3.4087 -0.0347 N 0 0 0 0 0 0 -1.3858 2.1390 0.1737 C 0 0 0 0 0 0 -0.1739 1.4107 0.5986 C 0 0 0 0 0 0 0.1775 0.2182 -0.0687 C 0 0 0 0 0 0 1.3296 -0.4976 0.3111 C 0 0 0 0 0 0 2.1343 -0.0323 1.3672 C 0 0 0 0 0 0 1.7822 1.1467 2.0524 C 0 0 0 0 0 0 0.6288 1.8612 1.6732 C 0 0 0 0 0 0 3.2479 -0.7330 1.7197 O 0 0 0 0 0 0 8.0286 7.6467 2.6257 H 0 0 0 0 0 0 8.8076 7.1069 1.1414 H 0 0 0 0 0 0 9.1279 8.7220 1.7643 H 0 0 0 0 0 0 7.5218 8.8092 -0.1771 H 0 0 0 0 0 0 6.7982 9.4234 1.2958 H 0 0 0 0 0 0 4.7470 9.0354 0.6191 H 0 0 0 0 0 0 2.4460 9.0376 1.1584 H 0 0 0 0 0 0 0.2380 7.9743 0.8796 H 0 0 0 0 0 0 2.1371 4.4944 -0.8394 H 0 0 0 0 0 0 4.3257 5.5360 -0.5627 H 0 0 0 0 0 0 0.5040 3.6967 0.2076 H 0 0 0 0 0 0 -2.2826 1.5401 0.0101 H 0 0 0 0 0 0 -0.4283 -0.1501 -0.8844 H 0 0 0 0 0 0 1.5982 -1.4056 -0.2098 H 0 0 0 0 0 0 2.3841 1.5090 2.8731 H 0 0 0 0 0 0 0.3565 2.7521 2.2217 H 0 0 0 0 0 0 3.7470 -0.3436 2.4213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 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 23 40 1 0 0 0 M END > ZINC00485187 > 13.8622 > 9.29437e-05 > 1 > ZINC00485187-350 $$$$ ZINC00486917 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.3235 -1.3566 0.9943 C 0 0 0 0 0 0 4.0620 -0.5721 -0.1404 C 0 0 0 0 0 0 2.8726 0.1735 -0.2206 C 0 0 0 0 0 0 1.9266 0.1534 0.8348 C 0 0 0 0 0 0 2.1757 -0.6722 1.9730 C 0 0 0 0 0 0 3.3857 -1.4043 2.0413 C 0 0 0 0 0 0 1.2144 -0.7607 3.1320 C 0 0 0 0 0 0 0.5742 0.2024 3.5383 O 0 0 0 0 0 0 1.0484 -1.9671 3.6609 N 0 0 0 0 0 0 0.7065 0.8882 0.7433 N 0 0 0 0 0 0 0.4358 2.0578 0.1291 C 0 0 0 0 0 0 1.3056 2.6426 -0.5247 O 0 0 0 0 0 0 -0.9298 2.6212 0.3101 C 0 0 0 0 0 0 -1.2197 3.8861 -0.1254 C 0 0 0 0 0 0 -2.5532 4.4607 0.0614 C 0 0 0 0 0 0 -3.0203 5.7419 -0.3253 C 0 0 0 0 0 0 -4.3553 6.1548 -0.0658 C 0 0 0 0 0 0 -5.2721 5.2979 0.5918 C 0 0 0 0 0 0 -4.8232 4.0245 0.9813 C 0 0 0 0 0 0 -3.5092 3.6774 0.7008 C 0 0 0 0 0 0 -3.1912 2.3852 1.1356 N 0 0 0 0 0 0 -1.9831 1.7833 0.9737 C 0 0 0 0 0 0 -1.8521 0.6162 1.3602 O 0 0 0 0 0 0 -4.3548 1.7684 1.7648 C 0 0 0 0 0 0 -5.4606 2.8454 1.6818 C 0 0 0 0 0 0 -0.3476 4.7101 -0.7354 O 0 0 0 0 0 0 5.2438 -1.9191 1.0617 H 0 0 0 0 0 0 4.7746 -0.5358 -0.9515 H 0 0 0 0 0 0 2.7002 0.7564 -1.1132 H 0 0 0 0 0 0 3.6129 -2.0009 2.9126 H 0 0 0 0 0 0 1.5347 -2.7560 3.2698 H 0 0 0 0 0 0 0.3879 -2.0633 4.4146 H 0 0 0 0 0 0 -0.0540 0.5463 1.3282 H 0 0 0 0 0 0 -2.3451 6.4195 -0.8277 H 0 0 0 0 0 0 -4.6747 7.1393 -0.3753 H 0 0 0 0 0 0 -6.2861 5.6151 0.7876 H 0 0 0 0 0 0 -4.6389 0.8612 1.2298 H 0 0 0 0 0 0 -4.1300 1.5024 2.7987 H 0 0 0 0 0 0 -6.3209 2.4927 1.1122 H 0 0 0 0 0 0 -5.8038 3.1427 2.6733 H 0 0 0 0 0 0 0.4757 4.2338 -0.8181 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 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 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00486917 > 43.9709 > 0.000111357 > 1 > ZINC00486917-351 $$$$ ZINC00488644 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.4916 2.5550 -0.5409 C 0 0 0 0 0 0 4.0793 2.4077 -0.5016 O 0 0 0 0 0 0 3.4738 1.5861 -1.4295 C 0 0 0 0 0 0 4.1916 0.8575 -2.4111 C 0 0 0 0 0 0 3.5176 0.0406 -3.3389 C 0 0 0 0 0 0 2.1098 -0.0609 -3.3101 C 0 0 0 0 0 0 1.3925 0.6572 -2.3287 C 0 0 0 0 0 0 2.0630 1.4712 -1.3893 C 0 0 0 0 0 0 1.2509 2.2378 -0.3536 C 0 0 0 0 0 0 0.1168 1.5254 0.1009 O 0 0 0 0 0 0 1.3895 -0.9272 -4.2968 C 0 0 0 0 0 0 2.0028 -1.1978 -5.5428 N 0 0 0 0 0 0 2.8968 -0.7859 -5.7486 H 0 0 0 0 0 0 1.4703 -1.9606 -6.5100 C 0 0 0 0 0 0 2.0169 -2.1910 -7.5845 O 0 0 0 0 0 0 0.1421 -2.4907 -6.1372 C 0 0 0 0 0 0 -0.7766 -3.3014 -6.8403 C 0 0 0 0 0 0 -1.8583 -3.4938 -6.0860 N 0 0 0 0 0 0 -1.6477 -2.8270 -4.9075 N 0 0 0 0 0 0 -0.4099 -2.1993 -4.9401 C 0 0 0 0 0 0 0.2050 -1.4000 -3.9883 N 0 0 0 0 0 0 -2.6418 -2.8369 -3.8916 C 0 0 0 0 0 0 -2.2929 -2.7039 -2.5279 C 0 0 0 0 0 0 -3.2884 -2.7119 -1.5308 C 0 0 0 0 0 0 -4.6425 -2.8581 -1.8867 C 0 0 0 0 0 0 -5.0001 -2.9999 -3.2407 C 0 0 0 0 0 0 -4.0043 -2.9910 -4.2373 C 0 0 0 0 0 0 5.8235 2.9716 -1.4929 H 0 0 0 0 0 0 5.8026 3.2435 0.2448 H 0 0 0 0 0 0 5.9971 1.6048 -0.3640 H 0 0 0 0 0 0 5.2679 0.9055 -2.4734 H 0 0 0 0 0 0 4.1005 -0.5108 -4.0616 H 0 0 0 0 0 0 0.3130 0.5952 -2.2946 H 0 0 0 0 0 0 0.9251 3.1805 -0.7944 H 0 0 0 0 0 0 1.8614 2.4882 0.5145 H 0 0 0 0 0 0 0.4182 0.7574 0.5623 H 0 0 0 0 0 0 -0.7071 -3.7329 -7.8284 H 0 0 0 0 0 0 -1.2598 -2.6040 -2.2335 H 0 0 0 0 0 0 -3.0115 -2.6082 -0.4919 H 0 0 0 0 0 0 -5.4060 -2.8649 -1.1220 H 0 0 0 0 0 0 -6.0376 -3.1161 -3.5182 H 0 0 0 0 0 0 -4.2884 -3.1000 -5.2741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00488644 > 2.54343 > 0.000101666 > 1 > ZINC00488644-352 $$$$ ZINC00488644 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.3014 3.0033 -0.8468 C 0 0 0 0 0 0 4.0089 2.4862 -0.5647 O 0 0 0 0 0 0 3.4270 1.6319 -1.4785 C 0 0 0 0 0 0 4.0650 1.2183 -2.6739 C 0 0 0 0 0 0 3.4173 0.3485 -3.5719 C 0 0 0 0 0 0 2.1133 -0.1317 -3.3093 C 0 0 0 0 0 0 1.4814 0.2851 -2.1136 C 0 0 0 0 0 0 2.1259 1.1484 -1.2002 C 0 0 0 0 0 0 1.3947 1.5629 0.0695 C 0 0 0 0 0 0 0.6479 0.5089 0.6457 O 0 0 0 0 0 0 1.4277 -1.0468 -4.2598 C 0 0 0 0 0 0 2.1164 -1.4292 -5.3365 N 0 0 0 0 0 0 1.8379 -3.1967 -7.9047 H 0 0 0 0 0 0 1.5709 -2.2548 -6.2376 C 0 0 0 0 0 0 2.3042 -2.6202 -7.3249 O 0 0 0 0 0 0 0.2637 -2.7190 -6.0396 C 0 0 0 0 0 0 -0.7008 -3.5595 -6.6777 C 0 0 0 0 0 0 -1.8161 -3.6176 -5.9925 N 0 0 0 0 0 0 -1.6317 -2.8366 -4.8854 N 0 0 0 0 0 0 -0.3633 -2.2514 -4.8655 C 0 0 0 0 0 0 0.1850 -1.4138 -3.9515 N 0 0 0 0 0 0 -2.6920 -2.7011 -3.9443 C 0 0 0 0 0 0 -2.4297 -2.4630 -2.5744 C 0 0 0 0 0 0 -3.4872 -2.3301 -1.6535 C 0 0 0 0 0 0 -4.8209 -2.4399 -2.0892 C 0 0 0 0 0 0 -5.0957 -2.6843 -3.4476 C 0 0 0 0 0 0 -4.0379 -2.8152 -4.3688 C 0 0 0 0 0 0 5.3062 3.5845 -1.7699 H 0 0 0 0 0 0 5.6065 3.6678 -0.0386 H 0 0 0 0 0 0 6.0435 2.2068 -0.9153 H 0 0 0 0 0 0 5.0572 1.5539 -2.9327 H 0 0 0 0 0 0 3.9317 0.0527 -4.4749 H 0 0 0 0 0 0 0.4819 -0.0576 -1.8874 H 0 0 0 0 0 0 0.7220 2.3875 -0.1682 H 0 0 0 0 0 0 2.0927 1.9309 0.8219 H 0 0 0 0 0 0 1.2513 -0.1835 0.8694 H 0 0 0 0 0 0 -0.6183 -4.1113 -7.6028 H 0 0 0 0 0 0 -1.4159 -2.3810 -2.2118 H 0 0 0 0 0 0 -3.2717 -2.1427 -0.6114 H 0 0 0 0 0 0 -5.6315 -2.3372 -1.3819 H 0 0 0 0 0 0 -6.1181 -2.7706 -3.7855 H 0 0 0 0 0 0 -4.2665 -2.9998 -5.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00488644 > -74.1572 > 0.000136846 > 1 > ZINC00488644-353 $$$$ ZINC00488644 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.4277 2.4257 -0.3745 C 0 0 0 0 0 0 4.0103 2.3832 -0.4596 O 0 0 0 0 0 0 3.4323 1.5889 -1.4282 C 0 0 0 0 0 0 4.1797 0.7635 -2.3066 C 0 0 0 0 0 0 3.5331 -0.0304 -3.2732 C 0 0 0 0 0 0 2.1282 -0.0134 -3.3833 C 0 0 0 0 0 0 1.3792 0.8092 -2.5177 C 0 0 0 0 0 0 2.0199 1.6012 -1.5421 C 0 0 0 0 0 0 1.1560 2.4634 -0.6360 C 0 0 0 0 0 0 0.1466 1.7119 0.0080 O 0 0 0 0 0 0 1.4366 -0.8605 -4.3975 C 0 0 0 0 0 0 2.0235 -1.0926 -5.5504 N 0 0 0 0 0 0 -0.2642 -1.2163 -3.1921 H 0 0 0 0 0 0 1.4159 -1.8976 -6.5364 C 0 0 0 0 0 0 1.9046 -2.1445 -7.6369 O 0 0 0 0 0 0 0.0847 -2.4759 -6.1790 C 0 0 0 0 0 0 -0.8417 -3.2851 -6.8770 C 0 0 0 0 0 0 -1.9058 -3.5054 -6.0968 N 0 0 0 0 0 0 -1.6660 -2.8622 -4.9116 N 0 0 0 0 0 0 -0.4459 -2.2167 -4.9811 C 0 0 0 0 0 0 0.1970 -1.4131 -4.0669 N 0 0 0 0 0 0 -2.6087 -2.9034 -3.8566 C 0 0 0 0 0 0 -2.1792 -2.9836 -2.5127 C 0 0 0 0 0 0 -3.1231 -3.0116 -1.4670 C 0 0 0 0 0 0 -4.5001 -2.9650 -1.7585 C 0 0 0 0 0 0 -4.9342 -2.8982 -3.0965 C 0 0 0 0 0 0 -3.9912 -2.8709 -4.1427 C 0 0 0 0 0 0 5.8734 2.7826 -1.3041 H 0 0 0 0 0 0 5.7195 3.1170 0.4161 H 0 0 0 0 0 0 5.8419 1.4479 -0.1253 H 0 0 0 0 0 0 5.2567 0.7169 -2.2624 H 0 0 0 0 0 0 4.1203 -0.6535 -3.9332 H 0 0 0 0 0 0 0.3027 0.8528 -2.5957 H 0 0 0 0 0 0 0.6863 3.2397 -1.2412 H 0 0 0 0 0 0 1.7472 2.9764 0.1227 H 0 0 0 0 0 0 0.5701 1.1371 0.6281 H 0 0 0 0 0 0 -0.7922 -3.6977 -7.8743 H 0 0 0 0 0 0 -1.1278 -3.0475 -2.2755 H 0 0 0 0 0 0 -2.7924 -3.0775 -0.4404 H 0 0 0 0 0 0 -5.2244 -2.9891 -0.9567 H 0 0 0 0 0 0 -5.9903 -2.8707 -3.3228 H 0 0 0 0 0 0 -4.3275 -2.8221 -5.1689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00488644 > -0.378795 > 7.70611e-05 > 1 > ZINC00488644-354 $$$$ ZINC00488644 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.3014 3.0033 -0.8468 C 0 0 0 0 0 0 4.0089 2.4862 -0.5647 O 0 0 0 0 0 0 3.4270 1.6319 -1.4785 C 0 0 0 0 0 0 4.0650 1.2183 -2.6739 C 0 0 0 0 0 0 3.4173 0.3485 -3.5719 C 0 0 0 0 0 0 2.1133 -0.1317 -3.3093 C 0 0 0 0 0 0 1.4814 0.2851 -2.1136 C 0 0 0 0 0 0 2.1259 1.1484 -1.2002 C 0 0 0 0 0 0 1.3947 1.5629 0.0695 C 0 0 0 0 0 0 0.6479 0.5089 0.6457 O 0 0 0 0 0 0 1.4277 -1.0468 -4.2598 C 0 0 0 0 0 0 2.1164 -1.4292 -5.3365 N 0 0 0 0 0 0 1.8379 -3.1967 -7.9047 H 0 0 0 0 0 0 1.5709 -2.2548 -6.2376 C 0 0 0 0 0 0 2.3042 -2.6202 -7.3249 O 0 0 0 0 0 0 0.2637 -2.7190 -6.0396 C 0 0 0 0 0 0 -0.7008 -3.5595 -6.6777 C 0 0 0 0 0 0 -1.8161 -3.6176 -5.9925 N 0 0 0 0 0 0 -1.6317 -2.8366 -4.8854 N 0 0 0 0 0 0 -0.3633 -2.2514 -4.8655 C 0 0 0 0 0 0 0.1850 -1.4138 -3.9515 N 0 0 0 0 0 0 -2.6920 -2.7011 -3.9443 C 0 0 0 0 0 0 -2.4297 -2.4630 -2.5744 C 0 0 0 0 0 0 -3.4872 -2.3301 -1.6535 C 0 0 0 0 0 0 -4.8209 -2.4399 -2.0892 C 0 0 0 0 0 0 -5.0957 -2.6843 -3.4476 C 0 0 0 0 0 0 -4.0379 -2.8152 -4.3688 C 0 0 0 0 0 0 5.3062 3.5845 -1.7699 H 0 0 0 0 0 0 5.6065 3.6678 -0.0386 H 0 0 0 0 0 0 6.0435 2.2068 -0.9153 H 0 0 0 0 0 0 5.0572 1.5539 -2.9327 H 0 0 0 0 0 0 3.9317 0.0527 -4.4749 H 0 0 0 0 0 0 0.4819 -0.0576 -1.8874 H 0 0 0 0 0 0 0.7220 2.3875 -0.1682 H 0 0 0 0 0 0 2.0927 1.9309 0.8219 H 0 0 0 0 0 0 1.2513 -0.1835 0.8694 H 0 0 0 0 0 0 -0.6183 -4.1113 -7.6028 H 0 0 0 0 0 0 -1.4159 -2.3810 -2.2118 H 0 0 0 0 0 0 -3.2717 -2.1427 -0.6114 H 0 0 0 0 0 0 -5.6315 -2.3372 -1.3819 H 0 0 0 0 0 0 -6.1181 -2.7706 -3.7855 H 0 0 0 0 0 0 -4.2665 -2.9998 -5.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00488644 > -74.1572 > 0.000136846 > 1 > ZINC00488644-355 $$$$ ZINC00493329 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -11.8509 2.8916 0.0679 C 0 0 0 0 0 0 -10.4432 2.3973 0.4390 C 0 0 0 0 0 0 -9.3359 3.3523 -0.0153 C 0 0 0 0 0 0 -9.5075 4.0609 -1.0046 O 0 0 0 0 0 0 -8.2064 3.3256 0.7124 N 0 0 0 0 0 0 -7.0267 4.1010 0.5505 C 0 0 0 0 0 0 -7.0156 5.3809 -0.0526 C 0 0 0 0 0 0 -5.8142 6.1092 -0.1533 C 0 0 0 0 0 0 -4.6052 5.5722 0.3368 C 0 0 0 0 0 0 -4.6215 4.3045 0.9633 C 0 0 0 0 0 0 -5.8239 3.5781 1.0704 C 0 0 0 0 0 0 -3.3356 6.3667 0.2240 C 0 0 0 0 0 0 -3.3444 7.5938 0.3079 O 0 0 0 0 0 0 -2.2424 5.6389 -0.0448 N 0 0 0 0 0 0 -0.9883 6.1421 -0.1795 N 0 0 0 0 0 0 -0.0221 5.3667 -0.5377 C 0 0 0 0 0 0 -0.1498 3.9598 -0.9627 C 0 0 0 0 0 0 -1.1119 3.5562 -1.9179 C 0 0 0 0 0 0 -1.2042 2.2059 -2.3083 C 0 0 0 0 0 0 -0.3305 1.2503 -1.7552 C 0 0 0 0 0 0 0.6402 1.6488 -0.8153 C 0 0 0 0 0 0 0.7320 2.9985 -0.4255 C 0 0 0 0 0 0 1.4967 0.7359 -0.2758 O 0 0 0 0 0 0 -12.0469 3.8781 0.4898 H 0 0 0 0 0 0 -11.9711 2.9651 -1.0140 H 0 0 0 0 0 0 -12.6158 2.2105 0.4402 H 0 0 0 0 0 0 -10.2641 1.4226 -0.0155 H 0 0 0 0 0 0 -10.3858 2.2612 1.5193 H 0 0 0 0 0 0 -8.1772 2.6315 1.4406 H 0 0 0 0 0 0 -7.9218 5.8286 -0.4345 H 0 0 0 0 0 0 -5.8205 7.0889 -0.6112 H 0 0 0 0 0 0 -3.7172 3.8865 1.3814 H 0 0 0 0 0 0 -5.8114 2.6128 1.5552 H 0 0 0 0 0 0 -2.3350 4.6424 -0.1632 H 0 0 0 0 0 0 0.9866 5.7815 -0.5193 H 0 0 0 0 0 0 -1.7733 4.2846 -2.3675 H 0 0 0 0 0 0 -1.9408 1.9048 -3.0395 H 0 0 0 0 0 0 -0.4100 0.2182 -2.0648 H 0 0 0 0 0 0 1.4814 3.2908 0.2968 H 0 0 0 0 0 0 1.3929 -0.1410 -0.6126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00493329 > 16.8925 > 6.9672e-05 > 1 > ZINC00493329-356 $$$$ ZINC00493385 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.4215 2.3445 5.7978 C 0 0 0 0 0 0 0.4110 3.1768 5.0205 C 0 0 0 0 0 0 0.6793 4.3427 4.7421 O 0 0 0 0 0 0 -0.7234 2.5468 4.6707 N 0 0 0 0 0 0 -1.8393 3.0596 3.9563 C 0 0 0 0 0 0 -2.1815 4.4323 3.9320 C 0 0 0 0 0 0 -3.3123 4.8726 3.2173 C 0 0 0 0 0 0 -4.1182 3.9500 2.5098 C 0 0 0 0 0 0 -3.7940 2.5777 2.5650 C 0 0 0 0 0 0 -2.6653 2.1359 3.2824 C 0 0 0 0 0 0 -5.3237 4.4017 1.7342 C 0 0 0 0 0 0 -6.2976 3.6644 1.5879 O 0 0 0 0 0 0 -5.2027 5.6090 1.1644 N 0 0 0 0 0 0 -6.1462 6.2061 0.3919 N 0 0 0 0 0 0 -5.8954 7.3466 -0.1561 C 0 0 0 0 0 0 -4.6014 8.0561 -0.1326 C 0 0 0 0 0 0 -3.3841 7.4001 -0.4297 C 0 0 0 0 0 0 -2.1628 8.1021 -0.3923 C 0 0 0 0 0 0 -2.1420 9.4804 -0.0679 C 0 0 0 0 0 0 -3.3607 10.1310 0.2042 C 0 0 0 0 0 0 -4.5813 9.4327 0.1693 C 0 0 0 0 0 0 -3.3362 11.4569 0.5080 O 0 0 0 0 0 0 -1.0014 10.2529 -0.0012 O 0 0 0 0 0 0 0.2488 9.6148 -0.2202 C 0 0 0 0 0 0 1.7696 1.5047 5.1968 H 0 0 0 0 0 0 2.2868 2.9521 6.0650 H 0 0 0 0 0 0 0.9786 1.9632 6.7178 H 0 0 0 0 0 0 -0.7644 1.5665 4.8976 H 0 0 0 0 0 0 -1.5939 5.1638 4.4677 H 0 0 0 0 0 0 -3.5553 5.9250 3.2322 H 0 0 0 0 0 0 -4.4163 1.8596 2.0483 H 0 0 0 0 0 0 -2.4391 1.0797 3.3003 H 0 0 0 0 0 0 -4.3509 6.1294 1.3035 H 0 0 0 0 0 0 -6.7152 7.8435 -0.6765 H 0 0 0 0 0 0 -3.3817 6.3532 -0.7009 H 0 0 0 0 0 0 -1.2569 7.5623 -0.6224 H 0 0 0 0 0 0 -5.4992 9.9598 0.3880 H 0 0 0 0 0 0 -2.4370 11.7577 0.4860 H 0 0 0 0 0 0 0.4241 8.8196 0.5058 H 0 0 0 0 0 0 0.3158 9.2048 -1.2288 H 0 0 0 0 0 0 1.0505 10.3447 -0.1082 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00493385 > 9.97717 > 5.01229e-05 > 1 > ZINC00493385-357 $$$$ ZINC00493386 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.5554 0.9464 0.5470 C 0 0 0 0 0 0 1.3330 1.8239 0.3155 C 0 0 0 0 0 0 1.4844 3.0304 0.1437 O 0 0 0 0 0 0 0.1467 1.1922 0.3343 N 0 0 0 0 0 0 -1.1570 1.7278 0.1484 C 0 0 0 0 0 0 -1.4139 2.9504 -0.5169 C 0 0 0 0 0 0 -2.7353 3.4099 -0.6799 C 0 0 0 0 0 0 -3.8233 2.6584 -0.1789 C 0 0 0 0 0 0 -3.5666 1.4248 0.4559 C 0 0 0 0 0 0 -2.2457 0.9641 0.6191 C 0 0 0 0 0 0 -5.2399 3.1283 -0.3514 C 0 0 0 0 0 0 -6.1594 2.3229 -0.4948 O 0 0 0 0 0 0 -5.4130 4.4557 -0.2624 N 0 0 0 0 0 0 -6.6095 5.0790 -0.3872 N 0 0 0 0 0 0 -6.6251 6.3580 -0.2624 C 0 0 0 0 0 0 -7.8662 7.1387 -0.3789 C 0 0 0 0 0 0 -9.1132 6.5215 -0.6328 C 0 0 0 0 0 0 -10.2878 7.2931 -0.7399 C 0 0 0 0 0 0 -10.2335 8.7005 -0.5941 C 0 0 0 0 0 0 -8.9884 9.3073 -0.3414 C 0 0 0 0 0 0 -7.8141 8.5407 -0.2338 C 0 0 0 0 0 0 -8.9414 10.6601 -0.2021 O 0 0 0 0 0 0 -11.3238 9.5411 -0.6814 O 0 0 0 0 0 0 -12.5937 8.9578 -0.9356 C 0 0 0 0 0 0 2.6114 0.1592 -0.2047 H 0 0 0 0 0 0 3.4667 1.5419 0.4822 H 0 0 0 0 0 0 2.5183 0.4906 1.5363 H 0 0 0 0 0 0 0.1841 0.2114 0.5586 H 0 0 0 0 0 0 -0.6108 3.5470 -0.9238 H 0 0 0 0 0 0 -2.8999 4.3372 -1.2088 H 0 0 0 0 0 0 -4.3921 0.8292 0.8213 H 0 0 0 0 0 0 -2.0814 0.0184 1.1148 H 0 0 0 0 0 0 -4.6130 5.0410 -0.0825 H 0 0 0 0 0 0 -5.7003 6.9025 -0.0634 H 0 0 0 0 0 0 -9.1770 5.4480 -0.7473 H 0 0 0 0 0 0 -11.2162 6.7789 -0.9342 H 0 0 0 0 0 0 -6.8762 9.0403 -0.0392 H 0 0 0 0 0 0 -9.8198 11.0025 -0.3049 H 0 0 0 0 0 0 -12.6086 8.4364 -1.8937 H 0 0 0 0 0 0 -12.8806 8.2655 -0.1428 H 0 0 0 0 0 0 -13.3492 9.7424 -0.9764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00493386 > 5.07522 > 8.80264e-05 > 1 > ZINC00493386-358 $$$$ ZINC00496110 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.1708 13.1018 2.0534 C 0 0 0 0 0 0 2.3220 12.0737 0.9493 C 0 0 0 0 0 0 1.3073 11.9106 -0.0188 C 0 0 0 0 0 0 1.4777 10.9652 -1.0518 C 0 0 0 0 0 0 2.6605 10.1916 -1.0823 C 0 0 0 0 0 0 3.6137 10.3508 -0.1254 N 0 3 0 0 0 0 3.4827 11.2706 0.8666 C 0 0 0 0 0 0 4.7952 9.5437 -0.1736 C 0 0 0 0 0 0 4.7930 8.1635 -0.2262 C 0 0 0 0 0 0 6.4709 7.6780 -0.3451 S 0 0 0 0 0 0 6.9959 9.4170 -0.2850 C 0 0 0 0 0 0 8.1863 9.6846 -0.3326 O 0 0 0 0 0 0 5.9507 10.2298 -0.1890 N 0 5 0 0 0 0 3.6581 7.2736 -0.1527 C 0 0 0 0 0 0 3.7602 5.9979 -0.2034 N 0 0 0 0 0 0 2.6187 5.2792 -0.1054 N 0 0 0 0 0 0 2.5713 3.9386 -0.1622 C 0 0 0 0 0 0 3.5634 3.2193 -0.2499 O 0 0 0 0 0 0 1.2082 3.3303 -0.0229 C 0 0 0 0 0 0 1.0440 2.0994 0.6417 C 0 0 0 0 0 0 -0.2470 1.5474 0.7411 C 0 0 0 0 0 0 -1.3224 2.2394 0.1593 C 0 0 0 0 0 0 -1.1751 3.4087 -0.4941 N 0 0 0 0 0 0 0.0663 3.9231 -0.5968 C 0 0 0 0 0 0 1.4737 12.7473 2.8135 H 0 0 0 0 0 0 3.1265 13.3081 2.5379 H 0 0 0 0 0 0 1.7907 14.0431 1.6540 H 0 0 0 0 0 0 0.4120 12.5193 0.0189 H 0 0 0 0 0 0 0.7208 10.8500 -1.8176 H 0 0 0 0 0 0 2.8893 9.4688 -1.8527 H 0 0 0 0 0 0 4.3172 11.3315 1.5525 H 0 0 0 0 0 0 2.6866 7.7557 -0.0433 H 0 0 0 0 0 0 1.7740 5.8054 0.0366 H 0 0 0 0 0 0 1.8920 1.5874 1.0749 H 0 0 0 0 0 0 -0.4087 0.6079 1.2489 H 0 0 0 0 0 0 -2.3258 1.8441 0.2188 H 0 0 0 0 0 0 0.1387 4.8518 -1.1440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 24 37 1 0 0 0 M CHG 2 6 1 13 -1 M END > ZINC00496110 > 13.2215 > 8.91445e-05 > 1 > ZINC00496110-359 $$$$ ZINC00496370 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.1176 -5.4389 0.0684 C 0 0 0 0 0 0 1.8999 -4.5371 0.0313 C 0 0 0 0 0 0 0.8995 -4.6516 1.0213 C 0 0 0 0 0 0 -0.2319 -3.8075 0.9542 C 0 0 0 0 0 0 -0.3498 -2.8910 -0.0424 N 0 3 0 0 0 0 0.5883 -2.7767 -1.0198 C 0 0 0 0 0 0 1.7416 -3.5937 -1.0073 C 0 0 0 0 0 0 -1.5014 -2.0384 -0.0743 C 0 0 0 0 0 0 -1.4475 -0.6598 -0.1448 C 0 0 0 0 0 0 -3.1077 -0.1105 -0.2288 S 0 0 0 0 0 0 -3.6980 -1.8266 -0.1313 C 0 0 0 0 0 0 -4.8988 -2.0479 -0.1452 O 0 0 0 0 0 0 -2.6832 -2.6785 -0.0503 N 0 5 0 0 0 0 -0.2775 0.1859 -0.1101 C 0 0 0 0 0 0 -0.3310 1.4640 -0.1747 N 0 0 0 0 0 0 0.8402 2.1376 -0.1133 N 0 0 0 0 0 0 0.9397 3.4744 -0.1890 C 0 0 0 0 0 0 -0.0247 4.2320 -0.2625 O 0 0 0 0 0 0 2.3290 4.0290 -0.0906 C 0 0 0 0 0 0 2.5584 5.2606 0.5531 C 0 0 0 0 0 0 3.8725 5.7614 0.6143 C 0 0 0 0 0 0 4.9048 5.0193 0.0165 C 0 0 0 0 0 0 4.6951 3.8487 -0.6173 N 0 0 0 0 0 0 3.4320 3.3835 -0.6833 C 0 0 0 0 0 0 2.9205 -6.3645 -0.4743 H 0 0 0 0 0 0 3.9820 -4.9545 -0.3875 H 0 0 0 0 0 0 3.3843 -5.6969 1.0942 H 0 0 0 0 0 0 0.9795 -5.3831 1.8160 H 0 0 0 0 0 0 -1.0531 -3.8354 1.6581 H 0 0 0 0 0 0 0.3707 -2.0533 -1.7926 H 0 0 0 0 0 0 2.4800 -3.5079 -1.7951 H 0 0 0 0 0 0 0.6769 -0.3325 -0.0178 H 0 0 0 0 0 0 1.6664 1.5795 0.0151 H 0 0 0 0 0 0 1.7423 5.8117 0.9994 H 0 0 0 0 0 0 4.0838 6.7000 1.1053 H 0 0 0 0 0 0 5.9243 5.3746 0.0467 H 0 0 0 0 0 0 3.3092 2.4515 -1.2159 H 0 0 0 0 0 0 1 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 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 24 37 1 0 0 0 M CHG 2 5 1 13 -1 M END > ZINC00496370 > 13.8671 > 0.000123958 > 1 > ZINC00496370-360 $$$$ ZINC00497633 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.5739 4.7224 -2.6300 C 0 0 0 0 0 0 2.8406 5.7265 -1.7116 C 0 0 0 0 0 0 2.0048 4.9646 -0.6525 C 0 0 0 0 0 0 0.7158 4.3614 -1.2049 C 0 0 0 0 0 0 0.1372 4.8008 -2.3456 C 0 0 0 0 0 0 0.6954 5.9273 -3.1106 C 0 0 0 0 0 0 0.2127 6.3099 -4.1744 O 0 0 0 0 0 0 1.9124 6.6547 -2.5328 C 0 0 0 0 0 0 0.2536 3.2824 -0.4568 N 0 0 0 0 0 0 -1.0010 2.8062 -0.3025 C 0 0 0 0 0 0 -2.1539 3.5910 -0.5244 C 0 0 0 0 0 0 -3.4431 3.0602 -0.3003 C 0 0 0 0 0 0 -3.5693 1.7385 0.1875 C 0 0 0 0 0 0 -2.4245 0.9547 0.4262 C 0 0 0 0 0 0 -1.1439 1.4837 0.1780 C 0 0 0 0 0 0 -0.0542 0.7239 0.3812 N 0 0 0 0 0 0 -4.6329 3.9282 -0.5316 C 0 0 0 0 0 0 -4.5869 5.1365 -0.2999 O 0 0 0 0 0 0 -5.8799 3.2892 -1.0460 C 0 0 0 0 0 0 -5.8407 2.2031 -1.9534 C 0 0 0 0 0 0 -7.0352 1.6284 -2.4309 C 0 0 0 0 0 0 -8.2789 2.1394 -2.0144 C 0 0 0 0 0 0 -8.3286 3.2297 -1.1255 C 0 0 0 0 0 0 -7.1344 3.8046 -0.6478 C 0 0 0 0 0 0 3.9014 6.5865 -0.9990 C 0 0 0 0 0 0 4.1534 5.2371 -3.3974 H 0 0 0 0 0 0 4.2664 4.0989 -2.0634 H 0 0 0 0 0 0 2.8852 4.0494 -3.1417 H 0 0 0 0 0 0 1.7071 5.6573 0.1368 H 0 0 0 0 0 0 2.6115 4.1979 -0.1674 H 0 0 0 0 0 0 -0.7452 4.3301 -2.7507 H 0 0 0 0 0 0 2.4631 7.1231 -3.3487 H 0 0 0 0 0 0 1.5378 7.4621 -1.9037 H 0 0 0 0 0 0 0.8756 2.8719 0.2277 H 0 0 0 0 0 0 -2.0611 4.6190 -0.8433 H 0 0 0 0 0 0 -4.5452 1.3217 0.3945 H 0 0 0 0 0 0 -2.5417 -0.0516 0.8011 H 0 0 0 0 0 0 -0.2049 -0.2658 0.5073 H 0 0 0 0 0 0 0.7143 0.9289 -0.2428 H 0 0 0 0 0 0 -4.8946 1.8084 -2.2963 H 0 0 0 0 0 0 -6.9976 0.7989 -3.1227 H 0 0 0 0 0 0 -9.1951 1.7008 -2.3833 H 0 0 0 0 0 0 -9.2829 3.6292 -0.8130 H 0 0 0 0 0 0 -7.1822 4.6472 0.0288 H 0 0 0 0 0 0 3.4427 7.3214 -0.3362 H 0 0 0 0 0 0 4.5706 5.9743 -0.3930 H 0 0 0 0 0 0 4.5163 7.1339 -1.7146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00497633 > 26.3578 > 6.74394e-05 > 1 > ZINC00497633-361 $$$$ ZINC00499027 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.4226 -8.7278 -1.2702 C 0 0 0 0 0 0 0.5657 -7.5665 -2.0804 C 0 0 0 0 0 0 0.3549 -6.4890 -1.2640 C 0 0 0 0 0 0 0.0902 -6.9149 0.0091 O 0 0 0 0 0 0 0.1345 -8.2763 -0.0137 C 0 0 0 0 0 0 0.3770 -5.0429 -1.5586 C 0 0 0 0 0 0 0.6321 -4.6374 -2.6915 O 0 0 0 0 0 0 0.1195 -4.2581 -0.5004 N 0 0 0 0 0 0 0.0675 -2.8415 -0.4217 C 0 0 0 0 0 0 0.2438 -2.2536 0.8508 C 0 0 0 0 0 0 0.1954 -0.8535 1.0030 C 0 0 0 0 0 0 -0.0423 -0.0383 -0.1192 C 0 0 0 0 0 0 -0.2434 -0.6110 -1.3886 C 0 0 0 0 0 0 -0.1894 -2.0106 -1.5409 C 0 0 0 0 0 0 -0.0736 1.7427 0.0678 S 0 0 0 0 0 0 -0.8070 2.3341 -1.0603 O 0 0 0 0 0 0 -0.4322 2.0527 1.4585 O 0 0 0 0 0 0 1.5811 2.1654 -0.1123 N 0 0 2 0 0 0 2.2523 2.0172 -1.4047 C 0 0 0 0 0 0 3.2111 0.8106 -1.3784 C 0 0 0 0 0 0 3.9690 0.6787 -2.7087 C 0 0 0 0 0 0 4.7195 1.9752 -3.0554 C 0 0 0 0 0 0 3.7658 3.1812 -3.0759 C 0 0 0 0 0 0 3.0033 3.3156 -1.7479 C 0 0 0 0 0 0 0.5180 -9.7618 -1.5697 H 0 0 0 0 0 0 0.7946 -7.5112 -3.1353 H 0 0 0 0 0 0 -0.0586 -8.7637 0.9317 H 0 0 0 0 0 0 0.0013 -4.7728 0.3592 H 0 0 0 0 0 0 0.4261 -2.8691 1.7201 H 0 0 0 0 0 0 0.3358 -0.3986 1.9729 H 0 0 0 0 0 0 -0.4353 0.0273 -2.2391 H 0 0 0 0 0 0 -0.3559 -2.4252 -2.5245 H 0 0 0 0 0 0 2.1309 1.8945 0.6995 H 0 0 0 0 0 0 1.4964 1.8525 -2.1754 H 0 0 0 0 0 0 3.9313 0.9221 -0.5665 H 0 0 0 0 0 0 2.6644 -0.1122 -1.1829 H 0 0 0 0 0 0 3.2654 0.4381 -3.5071 H 0 0 0 0 0 0 4.6702 -0.1550 -2.6566 H 0 0 0 0 0 0 5.2109 1.8734 -4.0239 H 0 0 0 0 0 0 5.5120 2.1473 -2.3256 H 0 0 0 0 0 0 3.0531 3.0710 -3.8945 H 0 0 0 0 0 0 4.3246 4.0959 -3.2769 H 0 0 0 0 0 0 2.2990 4.1468 -1.8109 H 0 0 0 0 0 0 3.7045 3.5657 -0.9505 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 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 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00499027 > 1.04164 > 6.67162e-05 > 1 > 18_S_15_19_33 > 18_S_15_19_33 > ZINC00499027-362 $$$$ ZINC00501669 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.2293 11.2456 -0.6026 C 0 0 0 0 0 0 -0.7133 10.0968 -0.3079 C 0 0 0 0 0 0 -2.0495 10.3613 0.0591 C 0 0 0 0 0 0 -2.9303 9.2994 0.3379 C 0 0 0 0 0 0 -2.4674 7.9761 0.2492 C 0 0 0 0 0 0 -1.1117 7.6797 -0.1200 C 0 0 0 0 0 0 -0.2508 8.7654 -0.3939 C 0 0 0 0 0 0 -1.0090 6.2546 -0.1040 C 0 0 0 0 0 0 -2.1942 5.7279 0.2432 C 0 0 0 0 0 0 -3.0944 6.7515 0.4623 N 0 0 0 0 0 0 -4.0495 6.5746 0.7393 H 0 0 0 0 0 0 -2.4260 4.2887 0.3541 C 0 0 0 0 0 0 -3.5409 3.8670 0.6764 O 0 0 0 0 0 0 -1.3325 3.5121 0.0594 N 0 0 0 0 0 0 -0.0898 4.0269 -0.2902 C 0 0 0 0 0 0 0.8820 3.3162 -0.5432 O 0 0 0 0 0 0 0.0542 5.3738 -0.3720 N 0 0 0 0 0 0 0.9572 5.7455 -0.6265 H 0 0 0 0 0 0 -1.4753 2.1494 0.2157 N 0 0 0 0 0 0 -1.6009 1.4062 -0.8335 C 0 0 0 0 0 0 -1.7701 -0.0619 -0.7837 C 0 0 0 0 0 0 -1.7852 -0.7489 -2.0194 C 0 0 0 0 0 0 -1.9414 -2.1475 -2.0704 C 0 0 0 0 0 0 -2.0864 -2.8808 -0.8796 C 0 0 0 0 0 0 -2.0755 -2.2130 0.3582 C 0 0 0 0 0 0 -1.9196 -0.8142 0.4163 C 0 0 0 0 0 0 -1.9248 -0.2324 1.6519 O 0 0 0 0 0 0 0.7369 11.5599 0.3098 H 0 0 0 0 0 0 0.9845 10.9553 -1.3336 H 0 0 0 0 0 0 -0.3130 12.1019 -1.0051 H 0 0 0 0 0 0 -2.4030 11.3810 0.1289 H 0 0 0 0 0 0 -3.9522 9.5049 0.6185 H 0 0 0 0 0 0 0.7724 8.5631 -0.6704 H 0 0 0 0 0 0 -1.5783 1.8724 -1.8201 H 0 0 0 0 0 0 -1.6730 -0.2054 -2.9466 H 0 0 0 0 0 0 -1.9489 -2.6577 -3.0231 H 0 0 0 0 0 0 -2.2063 -3.9541 -0.9124 H 0 0 0 0 0 0 -2.1884 -2.7765 1.2732 H 0 0 0 0 0 0 -1.8126 0.7085 1.5849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 39 1 0 0 0 M END > ZINC00501669 > 27.2826 > 0.000107016 > 1 > ZINC00501669-363 $$$$ ZINC00505204 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5816 1.9502 3.2640 C 0 0 0 0 0 0 0.0516 2.3639 1.9030 C 0 0 0 0 0 0 -1.2012 1.8859 1.4673 C 0 0 0 0 0 0 -1.7210 2.2512 0.2108 C 0 0 0 0 0 0 -0.9627 3.1130 -0.6188 C 0 0 0 0 0 0 0.2923 3.5979 -0.1940 C 0 0 0 0 0 0 0.8020 3.2233 1.0697 C 0 0 0 0 0 0 2.3413 3.8155 1.5955 Cl 0 0 0 0 0 0 1.0864 4.5208 -1.1014 C 0 0 0 0 0 0 -2.9519 1.7336 -0.1262 O 0 0 0 0 0 0 -3.5111 2.0913 -1.3908 C 0 0 0 0 0 0 -4.8746 1.4175 -1.5640 C 0 0 0 0 0 0 -5.4878 1.5635 -2.6196 O 0 0 0 0 0 0 -5.3031 0.6872 -0.5204 N 0 0 0 0 0 0 -6.4987 -0.0620 -0.3551 C 0 0 0 0 0 0 -7.6476 0.1020 -1.1654 C 0 0 0 0 0 0 -8.8022 -0.6701 -0.9291 C 0 0 0 0 0 0 -8.8279 -1.6206 0.1164 C 0 0 0 0 0 0 -7.6918 -1.7630 0.9397 C 0 0 0 0 0 0 -6.5368 -0.9917 0.7052 C 0 0 0 0 0 0 -10.0532 -2.4429 0.3885 C 0 0 0 0 0 0 -10.3463 -2.8244 1.5150 O 0 0 0 0 0 0 -10.7647 -2.7999 -0.6726 N 0 0 0 0 0 0 1.5320 1.4264 3.1570 H 0 0 0 0 0 0 0.7423 2.8279 3.8906 H 0 0 0 0 0 0 -0.1124 1.2881 3.7819 H 0 0 0 0 0 0 -1.7771 1.2289 2.1022 H 0 0 0 0 0 0 -1.3257 3.4162 -1.5886 H 0 0 0 0 0 0 2.0526 4.0759 -1.3416 H 0 0 0 0 0 0 0.5632 4.7161 -2.0375 H 0 0 0 0 0 0 1.2628 5.4770 -0.6078 H 0 0 0 0 0 0 -3.6483 3.1713 -1.4609 H 0 0 0 0 0 0 -2.8602 1.7693 -2.2051 H 0 0 0 0 0 0 -4.6320 0.6477 0.2335 H 0 0 0 0 0 0 -7.6729 0.8244 -1.9673 H 0 0 0 0 0 0 -9.6710 -0.5107 -1.5502 H 0 0 0 0 0 0 -7.7086 -2.4710 1.7568 H 0 0 0 0 0 0 -5.6799 -1.1260 1.3492 H 0 0 0 0 0 0 -10.4597 -2.5277 -1.5915 H 0 0 0 0 0 0 -11.5746 -3.3785 -0.5240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00505204 > -19.14 > 7.99784e-05 > 1 > ZINC00505204-364 $$$$ ZINC00508861 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.3724 2.4660 -1.0089 C 0 0 0 0 0 0 -1.1565 2.7424 -0.1480 C 0 0 0 0 0 0 -1.0213 2.1171 1.1063 C 0 0 0 0 0 0 0.1075 2.3784 1.9033 C 0 0 0 0 0 0 1.1062 3.2661 1.4528 C 0 0 0 0 0 0 0.9819 3.9020 0.1970 C 0 0 0 0 0 0 -0.1601 3.6319 -0.5989 C 0 0 0 0 0 0 1.9948 4.7582 -0.1785 O 0 0 0 0 0 0 1.9032 5.4009 -1.4502 C 0 0 0 0 0 0 3.1304 6.2899 -1.6636 C 0 0 0 0 0 0 3.2106 6.9783 -2.6787 O 0 0 0 0 0 0 4.0503 6.2575 -0.6845 N 0 0 0 0 0 0 5.2817 6.9539 -0.5624 C 0 0 0 0 0 0 5.8644 7.0129 0.7232 C 0 0 0 0 0 0 7.0923 7.6754 0.9206 C 0 0 0 0 0 0 7.7466 8.2716 -0.1724 C 0 0 0 0 0 0 7.1846 8.2127 -1.4611 C 0 0 0 0 0 0 5.9554 7.5516 -1.6574 C 0 0 0 0 0 0 9.2996 9.1198 0.1007 S 0 0 0 0 0 0 10.1729 8.2854 0.9355 O 0 0 0 0 0 0 9.7654 9.6827 -1.1730 O 0 0 0 0 0 0 8.8337 10.4442 1.0566 N 0 0 0 0 0 0 2.3183 3.5376 2.3229 C 0 0 0 0 0 0 -2.1011 2.4374 -2.0646 H 0 0 0 0 0 0 -2.8252 1.5076 -0.7534 H 0 0 0 0 0 0 -3.1196 3.2471 -0.8664 H 0 0 0 0 0 0 -1.7805 1.4359 1.4632 H 0 0 0 0 0 0 0.2012 1.8924 2.8635 H 0 0 0 0 0 0 -0.2958 4.0973 -1.5630 H 0 0 0 0 0 0 1.8646 4.6643 -2.2541 H 0 0 0 0 0 0 1.0093 6.0241 -1.5043 H 0 0 0 0 0 0 3.7701 5.6726 0.0906 H 0 0 0 0 0 0 5.3730 6.5571 1.5707 H 0 0 0 0 0 0 7.5432 7.7311 1.9010 H 0 0 0 0 0 0 7.6984 8.6692 -2.2947 H 0 0 0 0 0 0 5.5538 7.5097 -2.6590 H 0 0 0 0 0 0 8.3595 11.1203 0.4624 H 0 0 0 0 0 0 9.6746 10.8516 1.4591 H 0 0 0 0 0 0 3.2298 3.2527 1.7970 H 0 0 0 0 0 0 2.3765 4.5987 2.5659 H 0 0 0 0 0 0 2.2758 2.9769 3.2568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00508861 > -17.6449 > 0.000124635 > 1 > ZINC00508861-365 $$$$ ZINC00508932 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.5223 0.3090 0.3848 C 0 0 0 0 0 0 1.7655 -0.2060 0.8014 C 0 0 0 0 0 0 2.5165 0.4679 1.7821 C 0 0 0 0 0 0 2.0224 1.6572 2.3521 C 0 0 0 0 0 0 0.7802 2.1727 1.9335 C 0 0 0 0 0 0 0.0268 1.5089 0.9371 C 0 0 0 0 0 0 -1.2786 2.0256 0.4826 C 0 0 0 0 0 0 -1.5313 3.2406 0.1319 N 0 0 0 0 0 0 -0.5172 4.1392 0.0397 N 0 0 0 0 0 0 -0.6709 5.4462 -0.2159 C 0 0 0 0 0 0 -1.7610 6.0047 -0.3271 O 0 0 0 0 0 0 0.6106 6.2277 -0.2706 C 0 0 0 0 0 0 1.7738 5.6844 -0.8635 C 0 0 0 0 0 0 2.9648 6.4351 -0.9146 C 0 0 0 0 0 0 3.0163 7.7359 -0.3708 C 0 0 0 0 0 0 1.8453 8.2902 0.1978 C 0 0 0 0 0 0 0.6533 7.5413 0.2422 C 0 0 0 0 0 0 4.2428 8.4455 -0.4752 N 0 0 0 0 0 0 4.7014 9.4481 0.2930 C 0 0 0 0 0 0 4.1081 9.8949 1.2731 O 0 0 0 0 0 0 6.0358 9.9674 -0.1346 C 0 0 0 0 0 0 6.9924 10.4157 0.9522 C 0 0 0 0 0 0 6.3129 11.4419 0.0805 C 0 0 0 0 0 0 3.7171 -0.0422 2.1745 O 0 0 0 0 0 0 -0.0436 -0.2197 -0.3691 H 0 0 0 0 0 0 2.1433 -1.1217 0.3695 H 0 0 0 0 0 0 2.5826 2.1794 3.1141 H 0 0 0 0 0 0 0.4004 3.0753 2.3922 H 0 0 0 0 0 0 -2.0986 1.3080 0.4332 H 0 0 0 0 0 0 0.4117 3.7756 0.1833 H 0 0 0 0 0 0 1.7586 4.6954 -1.2983 H 0 0 0 0 0 0 3.8399 5.9991 -1.3741 H 0 0 0 0 0 0 1.8370 9.2947 0.5958 H 0 0 0 0 0 0 -0.2362 7.9786 0.6748 H 0 0 0 0 0 0 4.8762 8.1248 -1.1883 H 0 0 0 0 0 0 6.4791 9.5137 -1.0191 H 0 0 0 0 0 0 6.6644 10.3463 1.9886 H 0 0 0 0 0 0 8.0511 10.2250 0.7909 H 0 0 0 0 0 0 6.9081 11.9498 -0.6752 H 0 0 0 0 0 0 5.5353 12.0509 0.5400 H 0 0 0 0 0 0 4.1385 0.4434 2.8670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 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 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00508932 > 19.9698 > 9.38704e-05 > 1 > ZINC00508932-366 $$$$ ZINC00508996 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2743 2.2666 -2.3558 C 0 0 0 0 0 0 -1.1520 3.5971 -1.9096 C 0 0 0 0 0 0 -0.1914 3.9362 -0.9282 C 0 0 0 0 0 0 0.6588 2.9312 -0.4209 C 0 0 0 0 0 0 0.5370 1.6012 -0.8666 C 0 0 0 0 0 0 -0.4323 1.2668 -1.8326 C 0 0 0 0 0 0 1.3631 0.6451 -0.3553 O 0 0 0 0 0 0 -0.0327 5.3209 -0.4446 C 0 0 0 0 0 0 -0.9829 6.1063 -0.0658 N 0 0 0 0 0 0 -2.2511 5.6311 0.0341 N 0 0 0 0 0 0 -3.3284 6.3759 0.3203 C 0 0 0 0 0 0 -3.3078 7.5986 0.4518 O 0 0 0 0 0 0 -4.6195 5.6110 0.3845 C 0 0 0 0 0 0 -4.6768 4.3198 0.9582 C 0 0 0 0 0 0 -5.8987 3.6213 1.0204 C 0 0 0 0 0 0 -7.0804 4.1962 0.5071 C 0 0 0 0 0 0 -7.0285 5.4989 -0.0426 C 0 0 0 0 0 0 -5.8076 6.1990 -0.0982 C 0 0 0 0 0 0 -8.2816 3.4462 0.6225 N 0 0 0 0 0 0 -9.3984 3.5276 -0.1204 C 0 0 0 0 0 0 -9.5347 4.2797 -1.0837 O 0 0 0 0 0 0 -10.4752 2.5864 0.3129 C 0 0 0 0 0 0 -11.3444 1.9737 -0.7670 C 0 0 0 0 0 0 -11.9109 3.0394 0.1375 C 0 0 0 0 0 0 -2.0095 2.0148 -3.1068 H 0 0 0 0 0 0 -1.7890 4.3602 -2.3364 H 0 0 0 0 0 0 1.4066 3.1742 0.3210 H 0 0 0 0 0 0 -0.5346 0.2505 -2.1849 H 0 0 0 0 0 0 1.2407 -0.2144 -0.7287 H 0 0 0 0 0 0 0.9860 5.7080 -0.3980 H 0 0 0 0 0 0 -2.3679 4.6429 -0.1258 H 0 0 0 0 0 0 -3.7893 3.8616 1.3701 H 0 0 0 0 0 0 -5.9175 2.6370 1.4652 H 0 0 0 0 0 0 -7.9177 5.9852 -0.4170 H 0 0 0 0 0 0 -5.7826 7.1963 -0.5156 H 0 0 0 0 0 0 -8.2821 2.7235 1.3227 H 0 0 0 0 0 0 -10.2644 1.9652 1.1816 H 0 0 0 0 0 0 -11.1512 2.2500 -1.8028 H 0 0 0 0 0 0 -11.6709 0.9468 -0.6180 H 0 0 0 0 0 0 -12.6226 2.7388 0.9033 H 0 0 0 0 0 0 -12.0921 4.0206 -0.2998 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 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 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 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 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00508996 > 21.8479 > 9.79937e-05 > 1 > ZINC00508996-367 $$$$ ZINC00510745 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -0.2070 -2.2059 1.1888 C 0 0 0 0 0 0 1.2905 -1.9733 0.9072 C 0 0 0 0 0 0 1.7213 -2.9677 -0.1928 C 0 0 0 0 0 0 2.1059 -2.2951 2.1751 C 0 0 0 0 0 0 1.5169 -0.5034 0.5094 C 0 0 0 0 0 0 1.1702 0.5252 1.4152 C 0 0 0 0 0 0 1.3637 1.8794 1.0841 C 0 0 0 0 0 0 1.9087 2.2468 -0.1598 C 0 0 0 0 0 0 2.2590 1.2247 -1.0738 C 0 0 0 0 0 0 2.0650 -0.1305 -0.7417 C 0 0 0 0 0 0 2.0638 3.5939 -0.4015 O 0 0 0 0 0 0 2.6216 3.9923 -1.6543 C 0 0 0 0 0 0 2.7114 5.5190 -1.7185 C 0 0 0 0 0 0 3.1154 6.0558 -2.7483 O 0 0 0 0 0 0 2.3190 6.1743 -0.6128 N 0 0 0 0 0 0 2.2677 7.5679 -0.3419 C 0 0 0 0 0 0 2.9568 8.5425 -1.1027 C 0 0 0 0 0 0 2.8670 9.9066 -0.7622 C 0 0 0 0 0 0 2.0852 10.3209 0.3400 C 0 0 0 0 0 0 1.4217 9.3457 1.1131 C 0 0 0 0 0 0 1.5107 7.9815 0.7743 C 0 0 0 0 0 0 1.9876 11.7685 0.7224 C 0 0 0 0 0 0 1.8350 12.1282 1.8834 O 0 0 0 0 0 0 1.9996 12.6390 -0.2784 N 0 0 0 0 0 0 -0.8123 -1.9668 0.3136 H 0 0 0 0 0 0 -0.4070 -3.2452 1.4516 H 0 0 0 0 0 0 -0.5712 -1.5931 2.0132 H 0 0 0 0 0 0 2.7837 -2.8790 -0.4229 H 0 0 0 0 0 0 1.5495 -3.9992 0.1168 H 0 0 0 0 0 0 1.1598 -2.8164 -1.1155 H 0 0 0 0 0 0 1.8030 -1.6846 3.0256 H 0 0 0 0 0 0 1.9868 -3.3375 2.4724 H 0 0 0 0 0 0 3.1700 -2.1204 2.0119 H 0 0 0 0 0 0 0.7496 0.2834 2.3796 H 0 0 0 0 0 0 1.0902 2.6448 1.7951 H 0 0 0 0 0 0 2.6803 1.4495 -2.0414 H 0 0 0 0 0 0 2.3492 -0.8688 -1.4749 H 0 0 0 0 0 0 3.6245 3.5814 -1.7787 H 0 0 0 0 0 0 1.9988 3.6468 -2.4808 H 0 0 0 0 0 0 1.9714 5.5559 0.1065 H 0 0 0 0 0 0 3.5729 8.2670 -1.9454 H 0 0 0 0 0 0 3.4184 10.6267 -1.3480 H 0 0 0 0 0 0 0.8394 9.6492 1.9722 H 0 0 0 0 0 0 0.9876 7.2574 1.3818 H 0 0 0 0 0 0 2.0575 12.3074 -1.2261 H 0 0 0 0 0 0 1.9036 13.6155 -0.0549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC00510745 > -22.2316 > 0.00010888 > 1 > ZINC00510745-368 $$$$ ZINC00514219 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 7.5657 7.8589 -1.2051 C 0 0 0 0 0 0 6.2050 7.5167 -0.5960 C 0 0 0 0 0 0 5.4057 8.6905 -0.6019 O 0 0 0 0 0 0 4.1257 8.6154 -0.0995 C 0 0 0 0 0 0 3.3632 9.8019 -0.1283 C 0 0 0 0 0 0 2.0434 9.8238 0.3643 C 0 0 0 0 0 0 1.4788 8.6464 0.8884 C 0 0 0 0 0 0 2.2244 7.4539 0.9273 C 0 0 0 0 0 0 3.5453 7.4363 0.4354 C 0 0 0 0 0 0 -0.2059 8.6483 1.5007 S 0 0 0 0 0 0 -0.7256 10.0224 1.5511 O 0 0 0 0 0 0 -0.3004 7.7465 2.6572 O 0 0 0 0 0 0 -1.0936 7.8460 0.2591 N 0 0 0 0 0 0 -1.0994 8.0611 -1.0683 C 0 0 0 0 0 0 -1.4514 7.0018 -1.9290 C 0 0 0 0 0 0 -1.4608 7.1895 -3.3244 C 0 0 0 0 0 0 -1.1150 8.4379 -3.8826 C 0 0 0 0 0 0 -0.7870 9.5077 -3.0168 C 0 0 0 0 0 0 -0.7804 9.3190 -1.6221 C 0 0 0 0 0 0 -1.1619 8.5600 -5.2980 N 0 0 0 0 0 0 -0.5483 9.4575 -6.0885 C 0 0 0 0 0 0 0.2068 10.3407 -5.6924 O 0 0 0 0 0 0 -0.8159 9.3209 -7.5810 C 0 0 0 0 0 0 8.0646 8.6393 -0.6302 H 0 0 0 0 0 0 8.2176 6.9856 -1.2226 H 0 0 0 0 0 0 7.4552 8.2166 -2.2290 H 0 0 0 0 0 0 6.3408 7.1531 0.4238 H 0 0 0 0 0 0 5.7292 6.7284 -1.1815 H 0 0 0 0 0 0 3.7982 10.7039 -0.5340 H 0 0 0 0 0 0 1.4639 10.7351 0.3415 H 0 0 0 0 0 0 1.7764 6.5607 1.3374 H 0 0 0 0 0 0 4.0916 6.5068 0.4804 H 0 0 0 0 0 0 -1.5139 6.9911 0.5822 H 0 0 0 0 0 0 -1.7114 6.0327 -1.5292 H 0 0 0 0 0 0 -1.7288 6.3594 -3.9612 H 0 0 0 0 0 0 -0.5481 10.4888 -3.3995 H 0 0 0 0 0 0 -0.5421 10.1607 -0.9896 H 0 0 0 0 0 0 -1.6879 7.8503 -5.7809 H 0 0 0 0 0 0 -0.4523 8.3619 -7.9497 H 0 0 0 0 0 0 -1.8828 9.4003 -7.7892 H 0 0 0 0 0 0 -0.3041 10.1114 -8.1309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 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 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00514219 > -21.365 > 0.000114751 > 1 > ZINC00514219-369 $$$$ ZINC00516369 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.6971 -0.0056 -6.8665 C 0 0 0 0 0 0 0.8392 -1.0321 -5.7329 C 0 0 0 0 0 0 2.1679 -1.7974 -5.8221 C 0 0 0 0 0 0 0.6603 -0.3829 -4.3672 C 0 0 0 0 0 0 -0.4070 -0.7725 -3.5324 C 0 0 0 0 0 0 -0.5752 -0.1743 -2.2690 C 0 0 0 0 0 0 0.3141 0.8197 -1.8156 C 0 0 0 0 0 0 1.3860 1.2101 -2.6559 C 0 0 0 0 0 0 1.5548 0.6121 -3.9198 C 0 0 0 0 0 0 0.0732 1.3495 -0.5673 O 0 0 0 0 0 0 0.9634 2.3541 -0.0797 C 0 0 0 0 0 0 0.5234 2.8019 1.3164 C 0 0 0 0 0 0 1.1365 3.7066 1.8797 O 0 0 0 0 0 0 -0.5390 2.1579 1.8287 N 0 0 0 0 0 0 -1.2011 2.3267 3.0742 C 0 0 0 0 0 0 -0.6359 3.0076 4.1790 C 0 0 0 0 0 0 -1.3510 3.1214 5.3875 C 0 0 0 0 0 0 -2.6426 2.5613 5.5122 C 0 0 0 0 0 0 -3.1925 1.8596 4.4194 C 0 0 0 0 0 0 -2.4788 1.7447 3.2106 C 0 0 0 0 0 0 -3.4131 2.6643 6.7957 C 0 0 0 0 0 0 -4.2012 1.7983 7.1553 O 0 0 0 0 0 0 -3.2502 3.7851 7.4862 N 0 0 0 0 0 0 1.4716 0.7600 -6.8184 H 0 0 0 0 0 0 0.7678 -0.4858 -7.8427 H 0 0 0 0 0 0 -0.2693 0.4973 -6.8169 H 0 0 0 0 0 0 0.0391 -1.7631 -5.8603 H 0 0 0 0 0 0 2.2347 -2.5532 -5.0388 H 0 0 0 0 0 0 2.2637 -2.3082 -6.7804 H 0 0 0 0 0 0 3.0254 -1.1329 -5.7150 H 0 0 0 0 0 0 -1.1038 -1.5324 -3.8546 H 0 0 0 0 0 0 -1.3972 -0.4828 -1.6402 H 0 0 0 0 0 0 2.0955 1.9664 -2.3578 H 0 0 0 0 0 0 2.3778 0.9225 -4.5466 H 0 0 0 0 0 0 1.9819 1.9687 -0.0141 H 0 0 0 0 0 0 0.9618 3.2234 -0.7389 H 0 0 0 0 0 0 -0.9339 1.4831 1.1890 H 0 0 0 0 0 0 0.3519 3.4404 4.1285 H 0 0 0 0 0 0 -0.8881 3.6294 6.2203 H 0 0 0 0 0 0 -4.1704 1.4075 4.5113 H 0 0 0 0 0 0 -2.9272 1.2057 2.3887 H 0 0 0 0 0 0 -2.6475 4.5068 7.1293 H 0 0 0 0 0 0 -3.7785 3.8964 8.3355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00516369 > -21.5941 > 0.000133851 > 1 > ZINC00516369-370 $$$$ ZINC00516382 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.2137 0.8816 -1.3358 C 0 0 0 0 0 0 0.0270 1.0504 -0.4826 C 0 0 0 0 0 0 0.1994 0.2659 0.6748 C 0 0 0 0 0 0 1.3510 0.4253 1.4700 C 0 0 0 0 0 0 2.3297 1.3704 1.1017 C 0 0 0 0 0 0 2.1715 2.1644 -0.0517 C 0 0 0 0 0 0 1.0076 1.9975 -0.8432 C 0 0 0 0 0 0 3.1781 3.0623 -0.3313 O 0 0 0 0 0 0 3.0509 3.8734 -1.4997 C 0 0 0 0 0 0 4.2713 4.7882 -1.6270 C 0 0 0 0 0 0 4.3160 5.6131 -2.5373 O 0 0 0 0 0 0 5.2258 4.6226 -0.6956 N 0 0 0 0 0 0 6.4612 5.3013 -0.5225 C 0 0 0 0 0 0 7.0883 5.1883 0.7384 C 0 0 0 0 0 0 8.3227 5.8231 0.9812 C 0 0 0 0 0 0 8.9390 6.5645 -0.0428 C 0 0 0 0 0 0 8.3325 6.6782 -1.3075 C 0 0 0 0 0 0 7.0970 6.0445 -1.5490 C 0 0 0 0 0 0 10.5005 7.3753 0.2891 S 0 0 0 0 0 0 11.4092 6.4339 0.9551 O 0 0 0 0 0 0 10.9122 8.1235 -0.9055 O 0 0 0 0 0 0 10.0725 8.5406 1.4483 N 0 0 0 0 0 0 1.5393 -0.4210 2.7123 C 0 0 0 0 0 0 -1.9720 1.6089 -1.0449 H 0 0 0 0 0 0 -0.9824 1.0287 -2.3912 H 0 0 0 0 0 0 -1.6350 -0.1176 -1.2217 H 0 0 0 0 0 0 -0.5522 -0.4593 0.9533 H 0 0 0 0 0 0 3.2149 1.4911 1.7085 H 0 0 0 0 0 0 0.8440 2.5853 -1.7333 H 0 0 0 0 0 0 2.9879 3.2539 -2.3955 H 0 0 0 0 0 0 2.1560 4.4949 -1.4422 H 0 0 0 0 0 0 4.9747 3.9347 0.0010 H 0 0 0 0 0 0 6.6265 4.6197 1.5327 H 0 0 0 0 0 0 8.8073 5.7474 1.9441 H 0 0 0 0 0 0 8.8173 7.2456 -2.0887 H 0 0 0 0 0 0 6.6610 6.1368 -2.5327 H 0 0 0 0 0 0 10.9288 8.8910 1.8717 H 0 0 0 0 0 0 9.5727 9.2931 0.9803 H 0 0 0 0 0 0 2.0575 -1.3468 2.4614 H 0 0 0 0 0 0 2.1272 0.1103 3.4613 H 0 0 0 0 0 0 0.5779 -0.6755 3.1595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00516382 > -14.7884 > 0.000132311 > 1 > ZINC00516382-371 $$$$ ZINC00516672 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -4.5507 9.7817 1.7851 C 0 0 0 0 0 0 -5.5943 8.6577 1.8806 C 0 0 0 0 0 0 -5.9514 8.3400 3.3411 C 0 0 0 0 0 0 -6.8411 8.9783 1.0556 C 0 0 0 0 0 0 -7.6192 10.1067 1.3992 C 0 0 0 0 0 0 -8.7730 10.4350 0.6663 C 0 0 0 0 0 0 -9.1598 9.6340 -0.4209 C 0 0 0 0 0 0 -8.3938 8.5077 -0.7733 C 0 0 0 0 0 0 -7.2274 8.1654 -0.0418 C 0 0 0 0 0 0 -6.4424 7.0733 -0.3463 O 0 0 0 0 0 0 -6.8275 6.2309 -1.4333 C 0 0 0 0 0 0 -5.8225 5.0851 -1.5733 C 0 0 0 0 0 0 -5.9448 4.2840 -2.4975 O 0 0 0 0 0 0 -4.8460 5.0533 -0.6508 N 0 0 0 0 0 0 -3.7644 4.1470 -0.4898 C 0 0 0 0 0 0 -3.7161 2.8673 -1.0920 C 0 0 0 0 0 0 -2.6151 2.0177 -0.8671 C 0 0 0 0 0 0 -1.5440 2.4302 -0.0476 C 0 0 0 0 0 0 -1.6035 3.6984 0.5729 C 0 0 0 0 0 0 -2.7057 4.5479 0.3523 C 0 0 0 0 0 0 -0.3866 1.5051 0.1873 C 0 0 0 0 0 0 -0.5168 0.2877 0.2123 O 0 0 0 0 0 0 0.8048 2.0781 0.2964 N 0 0 0 0 0 0 -4.9241 10.7191 2.1974 H 0 0 0 0 0 0 -3.6420 9.5221 2.3286 H 0 0 0 0 0 0 -4.2718 9.9648 0.7468 H 0 0 0 0 0 0 -5.1203 7.7634 1.4789 H 0 0 0 0 0 0 -6.6564 7.5097 3.3960 H 0 0 0 0 0 0 -5.0657 8.0566 3.9101 H 0 0 0 0 0 0 -6.4061 9.1938 3.8435 H 0 0 0 0 0 0 -7.3320 10.7298 2.2332 H 0 0 0 0 0 0 -9.3601 11.3003 0.9387 H 0 0 0 0 0 0 -10.0458 9.8830 -0.9866 H 0 0 0 0 0 0 -8.7288 7.9224 -1.6155 H 0 0 0 0 0 0 -6.8463 6.7918 -2.3688 H 0 0 0 0 0 0 -7.8168 5.8043 -1.2611 H 0 0 0 0 0 0 -4.8922 5.8320 -0.0098 H 0 0 0 0 0 0 -4.5163 2.5084 -1.7218 H 0 0 0 0 0 0 -2.5927 1.0397 -1.3277 H 0 0 0 0 0 0 -0.8139 4.0222 1.2345 H 0 0 0 0 0 0 -2.7302 5.5125 0.8382 H 0 0 0 0 0 0 1.6037 1.4782 0.4187 H 0 0 0 0 0 0 0.8905 3.0745 0.1950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00516672 > -17.3504 > 9.91099e-05 > 1 > ZINC00516672-372 $$$$ ZINC00522045 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4864 10.0385 -0.2160 C 0 0 0 0 0 0 4.1254 10.2287 0.1379 O 0 0 0 0 0 0 3.2457 9.1799 -0.0344 C 0 0 0 0 0 0 3.6287 7.9098 -0.5323 C 0 0 0 0 0 0 2.6798 6.8814 -0.6807 C 0 0 0 0 0 0 1.3311 7.1007 -0.3242 C 0 0 0 0 0 0 0.9456 8.3706 0.1529 C 0 0 0 0 0 0 1.8932 9.4131 0.3058 C 0 0 0 0 0 0 1.5737 10.6699 0.7768 O 0 0 0 0 0 0 0.2139 10.9594 1.0638 C 0 0 0 0 0 0 0.2970 6.0226 -0.4840 C 0 0 0 0 0 0 -0.8590 6.3198 -0.7790 O 0 0 0 0 0 0 0.7420 4.7897 -0.1965 N 0 0 0 0 0 0 0.0755 3.5496 -0.2667 C 0 0 0 0 0 0 -1.2033 3.3628 -0.7211 N 0 0 0 0 0 0 -1.3067 2.0521 -0.5857 C 0 0 0 0 0 0 -0.1910 1.4979 -0.0777 N 0 0 0 0 0 0 0.7418 2.4597 0.1084 N 0 0 0 0 0 0 0.0107 0.1174 0.1722 C 0 0 0 0 0 0 -0.9267 -0.6366 0.9142 C 0 0 0 0 0 0 -0.6997 -2.0048 1.1619 C 0 0 0 0 0 0 0.4691 -2.6241 0.6781 C 0 0 0 0 0 0 1.4149 -1.8735 -0.0470 C 0 0 0 0 0 0 1.1885 -0.5051 -0.2945 C 0 0 0 0 0 0 -2.4261 1.3315 -0.9562 N 0 0 0 0 0 0 5.9470 9.2495 0.3798 H 0 0 0 0 0 0 5.5939 9.8040 -1.2759 H 0 0 0 0 0 0 6.0380 10.9590 -0.0254 H 0 0 0 0 0 0 4.6487 7.7010 -0.8147 H 0 0 0 0 0 0 2.9995 5.9316 -1.0844 H 0 0 0 0 0 0 -0.0949 8.5206 0.4000 H 0 0 0 0 0 0 0.1293 11.9952 1.3922 H 0 0 0 0 0 0 -0.4148 10.8419 0.1801 H 0 0 0 0 0 0 -0.1672 10.3275 1.8671 H 0 0 0 0 0 0 1.6944 4.7365 0.1182 H 0 0 0 0 0 0 -1.8174 -0.1641 1.3036 H 0 0 0 0 0 0 -1.4192 -2.5777 1.7292 H 0 0 0 0 0 0 0.6447 -3.6731 0.8707 H 0 0 0 0 0 0 2.3164 -2.3454 -0.4104 H 0 0 0 0 0 0 1.9183 0.0712 -0.8451 H 0 0 0 0 0 0 -2.4222 0.3234 -0.9773 H 0 0 0 0 0 0 -3.1879 1.8085 -1.4148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00522045 > 4.53796 > 5.84728e-05 > 1 > ZINC00522045-373 $$$$ ZINC00522668 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -9.2929 -2.0173 0.3051 C 0 0 0 0 0 0 -9.0823 -0.5185 0.2229 C 0 0 0 0 0 0 -9.6494 0.3334 1.1958 C 0 0 0 0 0 0 -9.4498 1.7282 1.0865 C 0 0 0 0 0 0 -8.7129 2.2409 0.0661 N 0 3 0 0 0 0 -8.1748 1.4439 -0.8949 C 0 0 0 0 0 0 -8.3413 0.0413 -0.8407 C 0 0 0 0 0 0 -8.5153 3.6581 -0.0093 C 0 0 0 0 0 0 -7.2794 4.2680 -0.1050 C 0 0 0 0 0 0 -7.5922 5.9866 -0.2242 S 0 0 0 0 0 0 -9.3808 5.6866 -0.1075 C 0 0 0 0 0 0 -10.1497 6.6346 -0.1379 O 0 0 0 0 0 0 -9.6425 4.3901 0.0047 N 0 5 0 0 0 0 -5.9762 3.6478 -0.0613 C 0 0 0 0 0 0 -4.8822 4.3100 -0.1347 N 0 0 0 0 0 0 -3.7235 3.6112 -0.0736 N 0 0 0 0 0 0 -2.5014 4.1621 -0.0965 C 0 0 0 0 0 0 -2.2834 5.3715 -0.1213 O 0 0 0 0 0 0 -1.3752 3.1744 0.0032 C 0 0 0 0 0 0 -1.4574 1.8964 -0.5940 C 0 0 0 0 0 0 -0.3583 1.0297 -0.4728 C 0 0 0 0 0 0 0.7650 1.3509 0.1927 N 0 0 0 0 0 0 0.8497 2.5751 0.7470 C 0 0 0 0 0 0 -0.1883 3.5158 0.6786 C 0 0 0 0 0 0 -10.2106 -2.3001 -0.2125 H 0 0 0 0 0 0 -8.4637 -2.5589 -0.1520 H 0 0 0 0 0 0 -9.3729 -2.3464 1.3420 H 0 0 0 0 0 0 -10.2445 -0.0634 2.0091 H 0 0 0 0 0 0 -9.8589 2.4562 1.7745 H 0 0 0 0 0 0 -7.6528 1.9588 -1.6888 H 0 0 0 0 0 0 -7.9234 -0.5887 -1.6162 H 0 0 0 0 0 0 -5.9713 2.5633 0.0474 H 0 0 0 0 0 0 -3.7884 2.6116 0.0136 H 0 0 0 0 0 0 -2.3183 1.5859 -1.1656 H 0 0 0 0 0 0 -0.3833 0.0486 -0.9238 H 0 0 0 0 0 0 1.7701 2.8091 1.2613 H 0 0 0 0 0 0 -0.0767 4.4918 1.1315 H 0 0 0 0 0 0 1 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 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M CHG 2 5 1 13 -1 M END > ZINC00522668 > 6.94288 > 6.9846e-05 > 1 > ZINC00522668-374 $$$$ ZINC00523032 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.2930 -1.3863 -1.1280 C 0 0 0 0 0 0 7.4645 -0.7126 -0.4326 C 0 0 0 0 0 0 8.5951 -1.4821 -0.0904 C 0 0 0 0 0 0 9.6932 -0.8826 0.5507 C 0 0 0 0 0 0 9.6610 0.4875 0.8651 C 0 0 0 0 0 0 8.5361 1.2720 0.5363 C 0 0 0 0 0 0 7.4391 0.6738 -0.1405 C 0 0 0 0 0 0 6.2713 1.4041 -0.4742 N 0 0 0 0 0 0 6.1757 2.4119 -1.3550 C 0 0 0 0 0 0 7.1391 2.9622 -1.8829 O 0 0 0 0 0 0 4.7641 2.9050 -1.6815 C 0 0 0 0 0 0 3.4278 1.7642 -1.1900 S 0 0 0 0 0 0 1.9780 2.6860 -1.8024 C 0 0 0 0 0 0 0.6398 1.9763 -1.5381 C 0 0 0 0 0 0 0.6170 0.8892 -0.9592 O 0 0 0 0 0 0 -0.6015 2.6582 -2.0075 C 0 0 0 0 0 0 -0.5711 3.9097 -2.6751 C 0 0 0 0 0 0 -1.7671 4.5209 -3.1026 C 0 0 0 0 0 0 -2.9962 3.8840 -2.8646 C 0 0 0 0 0 0 -3.0426 2.6465 -2.2061 C 0 0 0 0 0 0 -1.8506 2.0327 -1.7775 C 0 0 0 0 0 0 -4.2622 2.0674 -1.9984 O 0 0 0 0 0 0 -4.1742 4.4326 -3.2569 O 0 0 0 0 0 0 8.5351 2.7370 0.9401 C 0 0 0 0 0 0 6.0903 -0.9030 -2.0843 H 0 0 0 0 0 0 6.4959 -2.4395 -1.3230 H 0 0 0 0 0 0 5.3958 -1.3256 -0.5117 H 0 0 0 0 0 0 8.6284 -2.5371 -0.3198 H 0 0 0 0 0 0 10.5588 -1.4755 0.8081 H 0 0 0 0 0 0 10.5060 0.9341 1.3685 H 0 0 0 0 0 0 5.3865 0.9914 -0.2152 H 0 0 0 0 0 0 4.7046 3.0797 -2.7562 H 0 0 0 0 0 0 4.6159 3.8675 -1.1916 H 0 0 0 0 0 0 2.0872 2.8397 -2.8758 H 0 0 0 0 0 0 1.9560 3.6653 -1.3248 H 0 0 0 0 0 0 0.3567 4.4250 -2.8735 H 0 0 0 0 0 0 -1.7459 5.4740 -3.6112 H 0 0 0 0 0 0 -1.8873 1.0788 -1.2700 H 0 0 0 0 0 0 -4.2058 1.2367 -1.5500 H 0 0 0 0 0 0 -4.8434 3.8153 -2.9829 H 0 0 0 0 0 0 7.5468 3.0554 1.2705 H 0 0 0 0 0 0 9.2296 2.9189 1.7601 H 0 0 0 0 0 0 8.8381 3.3594 0.0980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 24 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 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC00523032 > 0.293554 > 9.30284e-05 > 1 > ZINC00523032-375 $$$$ ZINC00523794 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.9289 0.8398 0.6062 C 0 0 0 0 0 0 -2.4775 -0.5073 0.2876 N 0 0 0 0 0 0 -1.2209 -0.9517 0.0463 C 0 0 0 0 0 0 -1.1805 -2.2636 -0.2149 N 0 0 0 0 0 0 -2.4767 -2.7098 -0.1426 N 0 0 0 0 0 0 -3.2058 -1.6346 0.1570 C 0 0 0 0 0 0 -4.9552 -1.6672 0.3658 S 0 0 0 0 0 0 -5.2335 -3.4423 0.0533 C 0 0 0 0 0 0 -6.7042 -3.8604 0.1525 C 0 0 0 0 0 0 -7.5719 -3.0281 0.4218 O 0 0 0 0 0 0 -7.0233 -5.2978 -0.0890 C 0 0 0 0 0 0 -6.0209 -6.2531 -0.3988 C 0 0 0 0 0 0 -6.3637 -7.6023 -0.6201 C 0 0 0 0 0 0 -7.7078 -8.0009 -0.5327 C 0 0 0 0 0 0 -8.7098 -7.0681 -0.2273 C 0 0 0 0 0 0 -8.3720 -5.7199 -0.0055 C 0 0 0 0 0 0 -10.0023 -7.5045 -0.1536 O 0 0 0 0 0 0 -8.0885 -9.2878 -0.7372 O 0 0 0 0 0 0 0.0028 -0.1468 0.0530 C 0 0 0 0 0 0 1.3113 -0.4793 -0.1728 C 0 0 0 0 0 0 2.0697 0.7164 -0.0326 C 0 0 0 0 0 0 1.1690 1.6971 0.2697 C 0 0 0 0 0 0 -0.0924 1.1882 0.3254 O 0 0 0 0 0 0 -2.6637 1.5163 -0.2064 H 0 0 0 0 0 0 -4.0083 0.8771 0.7462 H 0 0 0 0 0 0 -2.4508 1.1781 1.5256 H 0 0 0 0 0 0 -4.8653 -3.6855 -0.9433 H 0 0 0 0 0 0 -4.6542 -4.0207 0.7730 H 0 0 0 0 0 0 -4.9789 -5.9784 -0.4733 H 0 0 0 0 0 0 -5.6009 -8.3302 -0.8561 H 0 0 0 0 0 0 -9.1447 -5.0014 0.2298 H 0 0 0 0 0 0 -10.6124 -6.8134 0.0564 H 0 0 0 0 0 0 -9.0321 -9.2911 -0.6218 H 0 0 0 0 0 0 1.6684 -1.4712 -0.4104 H 0 0 0 0 0 0 3.1377 0.8423 -0.1393 H 0 0 0 0 0 0 1.2505 2.7569 0.4667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC00523794 > -8.59584 > 8.6291e-05 > 1 > ZINC00523794-376 $$$$ ZINC00524445 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.9740 2.1268 -1.3511 C 0 0 0 0 0 0 -5.4448 2.2566 -1.3710 C 0 0 0 0 0 0 -5.0128 3.4120 -2.2901 C 0 0 0 0 0 0 -4.8971 2.4010 0.0672 C 0 0 0 0 0 0 -3.4329 2.4756 0.1212 N 0 0 0 0 0 0 -2.6227 1.3958 -0.0068 C 0 0 0 0 0 0 -2.9395 0.2200 -0.1845 O 0 0 0 0 0 0 -1.2318 1.8982 0.1095 C 0 0 0 0 0 0 -0.0092 1.2109 0.0549 C 0 0 0 0 0 0 1.1684 1.9828 0.2093 C 0 0 0 0 0 0 1.1065 3.3965 0.4015 C 0 0 0 0 0 0 -0.1544 4.0467 0.4640 C 0 0 0 0 0 0 -1.3020 3.2523 0.3067 C 0 0 0 0 0 0 -2.7383 3.6249 0.3174 C 0 0 0 0 0 0 -3.1756 4.7647 0.4709 O 0 0 0 0 0 0 2.3603 4.2056 0.5827 C 0 0 0 0 0 0 2.3528 5.2081 1.2942 O 0 0 0 0 0 0 3.4064 3.7803 -0.1397 N 0 0 0 0 0 0 4.7388 4.2563 -0.2082 C 0 0 0 0 0 0 5.2383 5.3785 0.4953 C 0 0 0 0 0 0 6.5862 5.7593 0.3464 C 0 0 0 0 0 0 7.4397 5.0267 -0.5007 C 0 0 0 0 0 0 6.9469 3.9096 -1.2017 C 0 0 0 0 0 0 5.5991 3.5262 -1.0545 C 0 0 0 0 0 0 5.1120 2.4405 -1.7298 O 0 0 0 0 0 0 -7.4447 3.0225 -0.9440 H 0 0 0 0 0 0 -7.3703 1.9710 -2.3550 H 0 0 0 0 0 0 -7.2900 1.2791 -0.7421 H 0 0 0 0 0 0 -5.0520 1.3310 -1.7961 H 0 0 0 0 0 0 -3.9320 3.4393 -2.4272 H 0 0 0 0 0 0 -5.4556 3.3121 -3.2815 H 0 0 0 0 0 0 -5.3212 4.3771 -1.8857 H 0 0 0 0 0 0 -5.2229 1.5523 0.6716 H 0 0 0 0 0 0 -5.3331 3.2824 0.5420 H 0 0 0 0 0 0 0.0230 0.1399 -0.0903 H 0 0 0 0 0 0 2.1230 1.4756 0.1918 H 0 0 0 0 0 0 -0.2336 5.1135 0.6275 H 0 0 0 0 0 0 3.2485 2.9766 -0.7293 H 0 0 0 0 0 0 4.6120 5.9629 1.1518 H 0 0 0 0 0 0 6.9633 6.6170 0.8849 H 0 0 0 0 0 0 8.4729 5.3228 -0.6118 H 0 0 0 0 0 0 7.6126 3.3564 -1.8473 H 0 0 0 0 0 0 5.7603 2.0304 -2.2824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC00524445 > 16.4504 > 0.000107611 > 1 > ZINC00524445-377 $$$$ ZINC00524818 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.3178 1.4818 6.6297 C 0 0 0 0 0 0 4.4635 1.4195 5.1157 C 0 0 0 0 0 0 4.9982 0.4613 4.5668 O 0 0 0 0 0 0 3.9400 2.5059 4.4246 N 0 0 0 0 0 0 4.1223 2.8155 2.7518 S 0 0 0 0 0 0 5.5615 2.8610 2.4549 O 0 0 0 0 0 0 3.2692 3.9790 2.4673 O 0 0 0 0 0 0 3.3961 1.3709 1.9758 C 0 0 0 0 0 0 1.9974 1.2921 1.8373 C 0 0 0 0 0 0 1.4196 0.1619 1.2258 C 0 0 0 0 0 0 2.2353 -0.8824 0.7408 C 0 0 0 0 0 0 3.6396 -0.8007 0.9015 C 0 0 0 0 0 0 4.2205 0.3302 1.5085 C 0 0 0 0 0 0 1.6246 -1.9942 0.1587 N 0 0 0 0 0 0 1.8914 -2.3841 -1.0269 C 0 0 0 0 0 0 2.7228 -1.7428 -2.0793 C 0 0 0 0 0 0 2.7434 -0.3425 -2.2769 C 0 0 0 0 0 0 3.5322 0.2250 -3.2943 C 0 0 0 0 0 0 4.2990 -0.6063 -4.1277 C 0 0 0 0 0 0 4.2888 -2.0039 -3.9623 C 0 0 0 0 0 0 3.4901 -2.5651 -2.9351 C 0 0 0 0 0 0 5.0727 -2.7328 -4.8332 O 0 0 0 0 0 0 5.1084 -4.1441 -4.6791 C 0 0 0 0 0 0 5.0652 -0.0726 -5.1166 O 0 0 0 0 0 0 3.2663 1.5230 6.9128 H 0 0 0 0 0 0 4.7597 0.5959 7.0867 H 0 0 0 0 0 0 4.8278 2.3593 7.0267 H 0 0 0 0 0 0 3.4856 3.2819 4.8945 H 0 0 0 0 0 0 1.3778 2.0993 2.1988 H 0 0 0 0 0 0 0.3456 0.0983 1.1243 H 0 0 0 0 0 0 4.2785 -1.6027 0.5616 H 0 0 0 0 0 0 5.2914 0.3991 1.6358 H 0 0 0 0 0 0 1.4522 -3.3349 -1.3405 H 0 0 0 0 0 0 2.1491 0.3076 -1.6515 H 0 0 0 0 0 0 3.5479 1.2958 -3.4376 H 0 0 0 0 0 0 3.4591 -3.6328 -2.7815 H 0 0 0 0 0 0 4.1225 -4.5866 -4.8277 H 0 0 0 0 0 0 5.7764 -4.5712 -5.4270 H 0 0 0 0 0 0 5.4890 -4.4289 -3.6972 H 0 0 0 0 0 0 5.5130 -0.7764 -5.5663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00524818 > -28.437 > 0.000119941 > 1 > ZINC00524818-378 $$$$ ZINC00524820 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.4702 8.8004 3.3337 C 0 0 0 0 0 0 -2.2918 8.2446 2.5465 C 0 0 0 0 0 0 -1.4339 7.5543 3.0880 O 0 0 0 0 0 0 -2.2867 8.5522 1.1909 N 0 0 0 0 0 0 -1.0743 8.1199 0.0635 S 0 0 0 0 0 0 0.2170 8.6107 0.5669 O 0 0 0 0 0 0 -1.5758 8.5595 -1.2471 O 0 0 0 0 0 0 -1.0926 6.3271 0.1039 C 0 0 0 0 0 0 -2.0176 5.6245 -0.6907 C 0 0 0 0 0 0 -2.0336 4.2159 -0.6612 C 0 0 0 0 0 0 -1.1232 3.5039 0.1487 C 0 0 0 0 0 0 -0.2053 4.2243 0.9547 C 0 0 0 0 0 0 -0.1845 5.6327 0.9245 C 0 0 0 0 0 0 -1.2020 2.1091 0.1507 N 0 0 0 0 0 0 -0.1392 1.4151 0.0742 C 0 0 0 0 0 0 -0.0973 -0.0634 0.0870 C 0 0 0 0 0 0 -1.2806 -0.8278 0.2038 C 0 0 0 0 0 0 -1.2234 -2.2338 0.2146 C 0 0 0 0 0 0 0.0188 -2.8820 0.1084 C 0 0 0 0 0 0 1.2126 -2.1451 -0.0090 C 0 0 0 0 0 0 1.1449 -0.7296 -0.0188 C 0 0 0 0 0 0 2.3793 -2.8755 -0.1074 O 0 0 0 0 0 0 3.6037 -2.1663 -0.2293 C 0 0 0 0 0 0 0.0901 -4.2402 0.1173 O 0 0 0 0 0 0 -4.4078 8.3856 2.9648 H 0 0 0 0 0 0 -3.3738 8.5407 4.3883 H 0 0 0 0 0 0 -3.5057 9.8867 3.2533 H 0 0 0 0 0 0 -3.0512 9.0456 0.7419 H 0 0 0 0 0 0 -2.7068 6.1684 -1.3196 H 0 0 0 0 0 0 -2.7472 3.6775 -1.2685 H 0 0 0 0 0 0 0.4799 3.7090 1.6120 H 0 0 0 0 0 0 0.5079 6.1883 1.5410 H 0 0 0 0 0 0 0.8335 1.9084 -0.0159 H 0 0 0 0 0 0 -2.2402 -0.3367 0.2863 H 0 0 0 0 0 0 -2.1299 -2.8144 0.3042 H 0 0 0 0 0 0 2.0410 -0.1353 -0.1077 H 0 0 0 0 0 0 4.4267 -2.8778 -0.2971 H 0 0 0 0 0 0 3.6224 -1.5547 -1.1324 H 0 0 0 0 0 0 3.7867 -1.5338 0.6404 H 0 0 0 0 0 0 0.9994 -4.4951 0.0372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00524820 > -33.4441 > 0.000110585 > 1 > ZINC00524820-379 $$$$ ZINC00524878 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.3146 0.9014 6.3396 C 0 0 0 0 0 0 -5.5049 1.8168 7.2472 C 0 0 0 0 0 0 -6.1156 2.2937 8.4279 C 0 0 0 0 0 0 -5.4196 3.1473 9.3025 C 0 0 0 0 0 0 -4.1001 3.5292 9.0066 C 0 0 0 0 0 0 -3.4811 3.0593 7.8335 C 0 0 0 0 0 0 -4.1712 2.2075 6.9374 C 0 0 0 0 0 0 -3.4603 1.7243 5.7005 C 0 0 0 0 0 0 -3.5158 0.5472 5.3483 O 0 0 0 0 0 0 -2.8316 2.6995 5.0231 N 0 0 0 0 0 0 -2.0599 2.6192 3.8332 C 0 0 0 0 0 0 -1.4738 1.4175 3.3614 C 0 0 0 0 0 0 -0.7099 1.4169 2.1773 C 0 0 0 0 0 0 -0.5227 2.6159 1.4655 C 0 0 0 0 0 0 -1.0832 3.8187 1.9340 C 0 0 0 0 0 0 -1.8488 3.8185 3.1168 C 0 0 0 0 0 0 0.4466 2.6010 -0.0436 S 0 0 0 0 0 0 1.5295 1.6171 0.1007 O 0 0 0 0 0 0 0.7495 3.9837 -0.4417 O 0 0 0 0 0 0 -0.6264 1.9470 -1.2045 N 0 0 0 0 0 0 -1.8742 2.4606 -1.5386 C 0 0 0 0 0 0 -2.4381 3.3400 -0.8945 O 0 0 0 0 0 0 -2.5196 1.8486 -2.7740 C 0 0 0 0 0 0 -5.9109 -0.1114 6.3660 H 0 0 0 0 0 0 -7.3588 0.8517 6.6487 H 0 0 0 0 0 0 -6.2930 1.2543 5.3082 H 0 0 0 0 0 0 -7.1276 2.0040 8.6725 H 0 0 0 0 0 0 -5.8971 3.5027 10.2043 H 0 0 0 0 0 0 -3.5604 4.1752 9.6841 H 0 0 0 0 0 0 -2.4580 3.3460 7.6354 H 0 0 0 0 0 0 -2.9883 3.6214 5.3972 H 0 0 0 0 0 0 -1.5905 0.4850 3.8938 H 0 0 0 0 0 0 -0.2612 0.5041 1.8138 H 0 0 0 0 0 0 -0.9345 4.7302 1.3729 H 0 0 0 0 0 0 -2.2807 4.7483 3.4576 H 0 0 0 0 0 0 -0.1706 1.2299 -1.7593 H 0 0 0 0 0 0 -2.6675 0.7774 -2.6391 H 0 0 0 0 0 0 -3.4920 2.3067 -2.9566 H 0 0 0 0 0 0 -1.8958 2.0136 -3.6523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00524878 > -20.5088 > 9.71271e-05 > 1 > ZINC00524878-380 $$$$ ZINC00524891 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.8448 -1.3617 -0.9167 C 0 0 0 0 0 0 -4.6710 -0.4113 -0.8016 C 0 0 0 0 0 0 -4.6949 0.8264 -1.4752 C 0 0 0 0 0 0 -3.6037 1.7104 -1.3681 C 0 0 0 0 0 0 -2.4720 1.3631 -0.5987 C 0 0 0 0 0 0 -2.4603 0.1257 0.0880 C 0 0 0 0 0 0 -3.5520 -0.7584 -0.0182 C 0 0 0 0 0 0 -1.3223 2.3232 -0.4892 C 0 0 0 0 0 0 -1.5162 3.5369 -0.5205 O 0 0 0 0 0 0 -0.1139 1.7367 -0.4500 N 0 0 0 0 0 0 1.1754 2.3210 -0.3252 C 0 0 0 0 0 0 2.2857 1.4993 -0.6228 C 0 0 0 0 0 0 3.5977 1.9989 -0.5039 C 0 0 0 0 0 0 3.8032 3.3236 -0.0760 C 0 0 0 0 0 0 2.7084 4.1527 0.2290 C 0 0 0 0 0 0 1.3963 3.6528 0.1090 C 0 0 0 0 0 0 5.4684 3.9676 0.0958 S 0 0 0 0 0 0 6.4264 2.9885 -0.4388 O 0 0 0 0 0 0 5.4900 5.3595 -0.3767 O 0 0 0 0 0 0 5.7019 4.0458 1.7891 N 0 0 0 0 0 0 5.5653 2.9826 2.6741 C 0 0 0 0 0 0 5.0148 1.9252 2.3814 O 0 0 0 0 0 0 6.1503 3.2116 4.0606 C 0 0 0 0 0 0 -5.7090 -2.0255 -1.7707 H 0 0 0 0 0 0 -5.9430 -1.9718 -0.0184 H 0 0 0 0 0 0 -6.7774 -0.8131 -1.0527 H 0 0 0 0 0 0 -5.5502 1.1065 -2.0735 H 0 0 0 0 0 0 -3.6330 2.6620 -1.8813 H 0 0 0 0 0 0 -1.6240 -0.1514 0.7134 H 0 0 0 0 0 0 -3.5302 -1.7009 0.5102 H 0 0 0 0 0 0 -0.1425 0.7366 -0.5615 H 0 0 0 0 0 0 2.1455 0.4780 -0.9459 H 0 0 0 0 0 0 4.4489 1.3707 -0.7237 H 0 0 0 0 0 0 2.8823 5.1680 0.5536 H 0 0 0 0 0 0 0.5776 4.3098 0.3623 H 0 0 0 0 0 0 6.2033 4.8909 2.0426 H 0 0 0 0 0 0 5.6800 4.0704 4.5391 H 0 0 0 0 0 0 5.9825 2.3366 4.6893 H 0 0 0 0 0 0 7.2246 3.3839 3.9978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00524891 > -27.2837 > 9.31672e-05 > 1 > ZINC00524891-381 $$$$ ZINC00527353 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.3734 3.3899 -0.2264 C 0 0 0 0 0 0 1.4371 1.8451 -0.0185 C 0 0 0 0 0 0 1.5412 0.9976 -1.3109 C 0 0 1 0 0 0 1.4158 -0.4624 -0.7977 C 0 0 0 0 0 0 0.3756 -0.3370 0.3430 C 0 0 0 0 0 0 0.0670 1.1833 0.3158 C 0 0 2 0 0 0 -0.6609 1.4109 -0.9027 O 0 0 0 0 0 0 0.1782 1.3137 -1.9387 C 0 0 0 0 0 0 -0.0662 1.4481 -3.1344 O 0 0 0 0 0 0 -0.6937 1.7088 1.5483 C 0 0 0 0 0 0 -0.2440 1.5340 2.6806 O 0 0 0 0 0 0 -1.8518 2.3424 1.3107 N 0 0 0 0 0 0 -2.6395 2.8757 2.2737 N 0 0 0 0 0 0 -3.7244 3.4566 1.9023 C 0 0 0 0 0 0 -4.6714 4.0797 2.8523 C 0 0 0 0 0 0 -5.8256 4.6865 2.3066 C 0 0 0 0 0 0 -6.7809 5.3040 3.1360 C 0 0 0 0 0 0 -6.5954 5.3239 4.5285 C 0 0 0 0 0 0 -5.4517 4.7244 5.0895 C 0 0 0 0 0 0 -4.4906 4.1040 4.2654 C 0 0 0 0 0 0 -3.4053 3.5424 4.8797 O 0 0 0 0 0 0 -7.5282 5.9253 5.3209 O 0 0 0 0 0 0 2.7435 1.2643 -2.2323 C 0 0 0 0 0 0 2.5753 1.5974 1.0123 C 0 0 0 0 0 0 1.2159 3.9027 0.7235 H 0 0 0 0 0 0 2.3099 3.7667 -0.6385 H 0 0 0 0 0 0 0.5765 3.7249 -0.8903 H 0 0 0 0 0 0 2.3673 -0.8500 -0.4334 H 0 0 0 0 0 0 1.0743 -1.1418 -1.5811 H 0 0 0 0 0 0 0.7860 -0.6540 1.3030 H 0 0 0 0 0 0 -0.5180 -0.9334 0.1541 H 0 0 0 0 0 0 -2.1592 2.4307 0.3515 H 0 0 0 0 0 0 -3.9764 3.5027 0.8413 H 0 0 0 0 0 0 -5.9925 4.6852 1.2394 H 0 0 0 0 0 0 -7.6584 5.7637 2.7039 H 0 0 0 0 0 0 -5.2963 4.7322 6.1582 H 0 0 0 0 0 0 -2.8087 3.1440 4.2518 H 0 0 0 0 0 0 -7.3239 5.8913 6.2432 H 0 0 0 0 0 0 2.7230 0.6032 -3.0993 H 0 0 0 0 0 0 2.7397 2.2891 -2.6046 H 0 0 0 0 0 0 3.6870 1.1006 -1.7124 H 0 0 0 0 0 0 2.7254 0.5547 1.2838 H 0 0 0 0 0 0 3.5296 1.9647 0.6346 H 0 0 0 0 0 0 2.3761 2.1277 1.9445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 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 22 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00527353 > 3_R_8_2_4_23 > 6_S_7_10_2_5 > 62.3073 > 9.62258e-05 > 1 > 3_R_8_2_4_23 > 6_S_7_10_2_5 > 3_R_8_2_4_23 > 6_S_7_10_2_5 > ZINC00527353-382 $$$$ ZINC00531980 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.2248 9.3197 -2.7834 C 0 0 0 0 0 0 1.3506 9.6771 -1.2895 C 0 0 0 0 0 0 0.0176 10.3152 -0.8432 C 0 0 0 0 0 0 2.4617 10.7309 -1.1059 C 0 0 0 0 0 0 1.7084 8.4151 -0.4857 C 0 0 0 0 0 0 0.8850 7.9114 0.5503 C 0 0 0 0 0 0 1.2702 6.7751 1.2873 C 0 0 0 0 0 0 2.4851 6.1228 1.0125 C 0 0 0 0 0 0 3.3042 6.5923 -0.0414 C 0 0 0 0 0 0 2.9095 7.7287 -0.7763 C 0 0 0 0 0 0 4.5779 5.9409 -0.3877 C 0 0 0 0 0 0 5.7309 6.3070 0.0711 N 0 0 0 0 0 0 5.8326 7.3423 0.9819 N 0 0 0 0 0 0 6.1048 8.5954 0.5029 C 0 0 0 0 0 0 6.1903 8.8657 -0.7013 O 0 0 0 0 0 0 6.2660 9.6918 1.5180 C 0 0 0 0 0 0 6.5118 11.0300 1.1412 C 0 0 0 0 0 0 6.6552 12.0233 2.1314 C 0 0 0 0 0 0 6.5535 11.6812 3.4954 C 0 0 0 0 0 0 6.3073 10.3467 3.8744 C 0 0 0 0 0 0 6.1643 9.3599 2.8789 C 0 0 0 0 0 0 5.9104 8.0174 3.2140 N 0 0 0 0 0 0 5.8234 7.7682 4.1876 H 0 0 0 0 0 0 5.7257 7.0334 2.3159 C 0 0 0 0 0 0 5.4319 5.9047 2.7192 O 0 0 0 0 0 0 2.8526 5.0691 1.8029 O 0 0 0 0 0 0 0.4609 8.5576 -2.9422 H 0 0 0 0 0 0 0.9478 10.1899 -3.3793 H 0 0 0 0 0 0 2.1580 8.9364 -3.1960 H 0 0 0 0 0 0 0.0470 10.6206 0.2034 H 0 0 0 0 0 0 -0.2087 11.2079 -1.4274 H 0 0 0 0 0 0 -0.8211 9.6303 -0.9738 H 0 0 0 0 0 0 3.4278 10.3832 -1.4729 H 0 0 0 0 0 0 2.2310 11.6514 -1.6430 H 0 0 0 0 0 0 2.5893 10.9890 -0.0538 H 0 0 0 0 0 0 -0.0479 8.3850 0.8135 H 0 0 0 0 0 0 0.6387 6.4144 2.0863 H 0 0 0 0 0 0 3.5564 8.0867 -1.5646 H 0 0 0 0 0 0 4.5357 5.0970 -1.0765 H 0 0 0 0 0 0 6.5909 11.2935 0.0954 H 0 0 0 0 0 0 6.8442 13.0479 1.8437 H 0 0 0 0 0 0 6.6643 12.4447 4.2520 H 0 0 0 0 0 0 6.2291 10.0934 4.9220 H 0 0 0 0 0 0 3.7856 5.0559 2.0045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 44 1 0 0 0 M END > ZINC00531980 > 23.7643 > 9.36804e-05 > 1 > ZINC00531980-383 $$$$ ZINC00531981 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.3052 10.3927 0.9395 C 0 0 0 0 0 0 6.9420 10.0006 -0.4084 C 0 0 0 0 0 0 8.2784 10.7636 -0.5351 C 0 0 0 0 0 0 6.0283 10.4625 -1.5608 C 0 0 0 0 0 0 7.1159 8.4722 -0.4702 C 0 0 0 0 0 0 8.3816 7.8601 -0.6268 C 0 0 0 0 0 0 8.4983 6.4597 -0.6785 C 0 0 0 0 0 0 7.3610 5.6395 -0.5757 C 0 0 0 0 0 0 6.0766 6.2276 -0.4174 C 0 0 0 0 0 0 5.9789 7.6365 -0.3679 C 0 0 0 0 0 0 4.8165 5.4625 -0.2997 C 0 0 0 0 0 0 4.7559 4.1721 -0.3105 N 0 0 0 0 0 0 3.5235 3.5636 -0.1958 N 0 0 0 0 0 0 2.8839 3.1981 -1.3498 C 0 0 0 0 0 0 3.3146 3.4544 -2.4799 O 0 0 0 0 0 0 1.5788 2.4663 -1.2060 C 0 0 0 0 0 0 0.8244 2.0534 -2.3257 C 0 0 0 0 0 0 -0.3936 1.3684 -2.1380 C 0 0 0 0 0 0 -0.8577 1.0959 -0.8349 C 0 0 0 0 0 0 -0.1069 1.5066 0.2844 C 0 0 0 0 0 0 1.1091 2.1909 0.0882 C 0 0 0 0 0 0 1.8890 2.6196 1.1770 N 0 0 0 0 0 0 1.5676 2.4237 2.1130 H 0 0 0 0 0 0 3.0557 3.2801 1.0652 C 0 0 0 0 0 0 3.6437 3.6140 2.0933 O 0 0 0 0 0 0 7.5499 4.2882 -0.6352 O 0 0 0 0 0 0 6.9216 10.0604 1.7758 H 0 0 0 0 0 0 6.1913 11.4738 1.0270 H 0 0 0 0 0 0 5.3152 9.9570 1.0720 H 0 0 0 0 0 0 8.7734 10.5555 -1.4846 H 0 0 0 0 0 0 8.1249 11.8423 -0.4882 H 0 0 0 0 0 0 8.9676 10.5068 0.2703 H 0 0 0 0 0 0 5.0306 10.0288 -1.4973 H 0 0 0 0 0 0 5.9048 11.5460 -1.5617 H 0 0 0 0 0 0 6.4449 10.1803 -2.5286 H 0 0 0 0 0 0 9.2875 8.4396 -0.7107 H 0 0 0 0 0 0 9.4721 6.0078 -0.7988 H 0 0 0 0 0 0 5.0064 8.0896 -0.2475 H 0 0 0 0 0 0 3.8932 6.0353 -0.1973 H 0 0 0 0 0 0 1.1797 2.2604 -3.3259 H 0 0 0 0 0 0 -0.9711 1.0513 -2.9950 H 0 0 0 0 0 0 -1.7911 0.5700 -0.6945 H 0 0 0 0 0 0 -0.4694 1.2933 1.2798 H 0 0 0 0 0 0 6.7217 3.8294 -0.5568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 44 1 0 0 0 M END > ZINC00531981 > 22.9124 > 0.000105319 > 1 > ZINC00531981-384 $$$$ ZINC00532000 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.5645 -9.1710 -1.6353 C 0 0 0 0 0 0 9.4826 -7.6544 -1.6095 C 0 0 0 0 0 0 8.2167 -7.0316 -1.5740 C 0 0 0 0 0 0 8.1075 -5.6289 -1.5494 C 0 0 0 0 0 0 9.2891 -4.8416 -1.5604 C 0 0 0 0 0 0 10.5567 -5.4555 -1.5958 C 0 0 0 0 0 0 10.6544 -6.8621 -1.6204 C 0 0 0 0 0 0 11.8652 -7.4381 -1.6541 N 0 0 0 0 0 0 9.1424 -3.5018 -1.5356 N 0 0 0 0 0 0 9.9993 -2.9724 -1.5433 H 0 0 0 0 0 0 7.9207 -2.8397 -1.4998 C 0 0 0 0 0 0 7.8456 -1.5498 -1.4736 N 0 0 0 0 0 0 6.5986 -0.9130 -1.4378 C 0 0 0 0 0 0 6.5536 0.3140 -1.3848 O 0 0 0 0 0 0 5.4429 -1.6577 -1.4576 N 0 0 0 0 0 0 5.3878 -3.0248 -1.4535 C 0 0 0 0 0 0 4.3296 -3.6644 -1.4160 O 0 0 0 0 0 0 6.7162 -3.7490 -1.4914 C 0 0 0 0 0 0 6.8299 -5.0309 -1.5142 N 0 0 0 0 0 0 4.1501 -0.9311 -1.4529 C 0 0 0 0 0 0 3.6549 -0.6500 -0.0225 C 0 0 0 0 0 0 2.3333 0.0910 -0.0224 C 0 0 0 0 0 0 1.1192 -0.6269 -0.0247 C 0 0 0 0 0 0 -0.1090 0.0625 -0.0303 C 0 0 0 0 0 0 -0.1270 1.4708 -0.0356 C 0 0 0 0 0 0 1.0841 2.1899 -0.0370 C 0 0 0 0 0 0 2.3128 1.5013 -0.0313 C 0 0 0 0 0 0 10.1139 -9.5348 -0.7667 H 0 0 0 0 0 0 8.5736 -9.6252 -1.6211 H 0 0 0 0 0 0 10.0758 -9.5067 -2.5376 H 0 0 0 0 0 0 7.3176 -7.6304 -1.5656 H 0 0 0 0 0 0 11.4531 -4.8537 -1.6040 H 0 0 0 0 0 0 12.7201 -6.9016 -1.6697 H 0 0 0 0 0 0 11.9647 -8.4424 -1.6781 H 0 0 0 0 0 0 3.3832 -1.4842 -1.9991 H 0 0 0 0 0 0 4.2235 0.0090 -2.0035 H 0 0 0 0 0 0 4.3896 -0.0590 0.5265 H 0 0 0 0 0 0 3.5349 -1.5831 0.5301 H 0 0 0 0 0 0 1.1267 -1.7077 -0.0256 H 0 0 0 0 0 0 -1.0374 -0.4900 -0.0323 H 0 0 0 0 0 0 -1.0692 1.9993 -0.0407 H 0 0 0 0 0 0 1.0715 3.2701 -0.0441 H 0 0 0 0 0 0 3.2391 2.0583 -0.0375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 19 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 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 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 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 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 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00532000 > 20.6357 > 0.000104846 > 1 > ZINC00532000-385 $$$$ ZINC00536746 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -8.0088 -0.9535 -0.5953 C 0 0 0 0 0 0 -6.6262 -1.2430 -0.4503 O 0 0 0 0 0 0 -6.2495 -2.5556 -0.2503 C 0 0 0 0 0 0 -7.1629 -3.6407 -0.1961 C 0 0 0 0 0 0 -6.7108 -4.9592 0.0109 C 0 0 0 0 0 0 -5.3381 -5.2209 0.1674 C 0 0 0 0 0 0 -4.4259 -4.1549 0.1153 C 0 0 0 0 0 0 -4.8627 -2.8018 -0.0941 C 0 0 0 0 0 0 -3.6701 -2.0113 -0.0856 C 0 0 0 0 0 0 -2.6065 -2.8064 0.1099 C 0 0 0 0 0 0 -3.0385 -4.1117 0.2341 N 0 0 0 0 0 0 -2.3944 -4.8738 0.3923 H 0 0 0 0 0 0 -1.2348 -2.3036 0.1698 C 0 0 0 0 0 0 -0.2992 -3.0923 0.3378 O 0 0 0 0 0 0 -1.1198 -0.9454 0.0033 N 0 0 0 0 0 0 -2.2000 -0.0939 -0.1929 C 0 0 0 0 0 0 -2.0755 1.1208 -0.3459 O 0 0 0 0 0 0 -3.4448 -0.6313 -0.2380 N 0 0 0 0 0 0 -4.2389 -0.0220 -0.3803 H 0 0 0 0 0 0 0.1390 -0.4039 0.1336 N 0 0 0 0 0 0 0.7903 -0.0796 -0.9310 C 0 0 0 0 0 0 2.1393 0.4962 -0.8798 C 0 0 0 0 0 0 2.7922 0.8591 -2.0736 C 0 0 0 0 0 0 4.0845 1.4090 -2.0078 C 0 0 0 0 0 0 4.6785 1.5774 -0.7459 C 0 0 0 0 0 0 4.0676 1.2357 0.4032 N 0 0 0 0 0 0 2.8269 0.7090 0.3349 C 0 0 0 0 0 0 -8.4315 -1.4544 -1.4673 H 0 0 0 0 0 0 -8.5712 -1.2384 0.2948 H 0 0 0 0 0 0 -8.1387 0.1193 -0.7371 H 0 0 0 0 0 0 -8.2254 -3.4879 -0.3112 H 0 0 0 0 0 0 -7.4231 -5.7718 0.0495 H 0 0 0 0 0 0 -4.9925 -6.2317 0.3263 H 0 0 0 0 0 0 0.3365 -0.2300 -1.9122 H 0 0 0 0 0 0 2.3138 0.7208 -3.0326 H 0 0 0 0 0 0 4.6126 1.6983 -2.9042 H 0 0 0 0 0 0 5.6699 1.9969 -0.6575 H 0 0 0 0 0 0 2.3809 0.4521 1.2849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 27 38 1 0 0 0 M END > ZINC00536746 > 5.6503 > 6.02179e-05 > 1 > ZINC00536746-386 $$$$ ZINC00536819 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5956 -2.8916 -1.3479 C 0 0 0 0 0 0 0.7069 -1.9929 -0.7005 O 0 0 0 0 0 0 1.0408 -0.6569 -0.6740 C 0 0 0 0 0 0 0.1494 0.2105 -0.0137 C 0 0 0 0 0 0 0.4091 1.5919 0.0637 C 0 0 0 0 0 0 1.5754 2.1317 -0.5155 C 0 0 0 0 0 0 2.4678 1.2687 -1.1879 C 0 0 0 0 0 0 2.2075 -0.1130 -1.2647 C 0 0 0 0 0 0 1.7818 3.4614 -0.4402 N 0 0 0 0 0 0 2.8788 4.2705 -0.2591 C 0 0 0 0 0 0 2.5688 5.5446 -0.1251 N 0 0 0 0 0 0 3.6443 6.3050 0.0615 C 0 0 0 0 0 0 4.9137 5.9126 0.1151 N 0 0 0 0 0 0 5.0266 4.6130 -0.0411 C 0 0 0 0 0 0 4.0827 3.7170 -0.2290 N 0 0 0 0 0 0 6.2963 4.1337 -0.0020 N 0 0 0 0 0 0 3.3926 7.7739 0.2792 C 0 0 0 0 0 0 3.1449 8.0716 2.0495 S 0 0 0 0 0 0 3.1165 9.8388 2.0720 C 0 0 0 0 0 0 2.9555 10.4700 0.9166 N 0 0 0 0 0 0 2.9197 11.8099 0.9697 C 0 0 0 0 0 0 3.0464 12.5036 2.1776 C 0 0 0 0 0 0 3.2094 11.7230 3.3275 C 0 0 0 0 0 0 3.2428 10.3852 3.2698 N 0 0 0 0 0 0 2.5788 -2.8895 -0.8755 H 0 0 0 0 0 0 1.1983 -3.9040 -1.2769 H 0 0 0 0 0 0 1.7020 -2.6530 -2.4070 H 0 0 0 0 0 0 -0.7446 -0.1915 0.4393 H 0 0 0 0 0 0 -0.2951 2.2277 0.5797 H 0 0 0 0 0 0 3.3615 1.6588 -1.6525 H 0 0 0 0 0 0 2.9211 -0.7318 -1.7854 H 0 0 0 0 0 0 0.9420 4.0024 -0.3259 H 0 0 0 0 0 0 6.9824 4.7443 0.4076 H 0 0 0 0 0 0 6.3844 3.1439 0.1546 H 0 0 0 0 0 0 4.2453 8.3515 -0.0794 H 0 0 0 0 0 0 2.5146 8.0973 -0.2806 H 0 0 0 0 0 0 2.7893 12.3351 0.0351 H 0 0 0 0 0 0 3.0183 13.5821 2.2218 H 0 0 0 0 0 0 3.3132 12.1766 4.3021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC00536819 > -345.791 > 8.04142e-05 > 1 > ZINC00536819-387 $$$$ ZINC00536828 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3947 1.7615 -0.4277 C 0 0 0 0 0 0 0.2595 0.2520 -0.2203 C 0 0 0 0 0 0 0.8107 -0.4052 -1.3517 O 0 0 0 0 0 0 0.8069 -1.7829 -1.3737 C 0 0 0 0 0 0 0.2697 -2.5982 -0.3475 C 0 0 0 0 0 0 0.3121 -4.0023 -0.4562 C 0 0 0 0 0 0 0.8914 -4.6231 -1.5831 C 0 0 0 0 0 0 1.4206 -3.8079 -2.6067 C 0 0 0 0 0 0 1.3779 -2.4043 -2.5008 C 0 0 0 0 0 0 0.9579 -6.0874 -1.6906 C 0 0 0 0 0 0 1.1341 -7.0713 -0.6612 C 0 0 0 0 0 0 1.1093 -8.2329 -1.3607 C 0 0 0 0 0 0 0.9445 -7.9840 -2.6914 N 0 0 0 0 0 0 0.8956 -8.6667 -3.4349 H 0 0 0 0 0 0 0.8545 -6.6533 -2.9003 N 0 0 0 0 0 0 1.2437 -9.4530 -0.7873 O 0 0 0 0 0 0 1.4667 -9.5209 0.5720 C 0 0 0 0 0 0 1.5261 -8.4129 1.3598 C 0 0 0 0 0 0 1.3189 -6.9921 0.8320 C 0 0 1 0 0 0 0.4073 -6.6225 1.3011 H 0 0 0 0 0 0 2.4431 -6.0576 1.2199 C 0 0 0 0 0 0 2.4901 -5.1864 2.3473 C 0 0 0 0 0 0 3.6918 -4.5393 2.2966 C 0 0 0 0 0 0 4.4069 -4.9447 1.2162 O 0 0 0 0 0 0 3.6363 -5.8634 0.5753 C 0 0 0 0 0 0 1.7476 -8.5204 2.7677 C 0 0 0 0 0 0 1.8977 -8.6455 3.9100 N 0 0 0 0 0 0 1.6207 -10.8273 1.0036 N 0 0 0 0 0 0 1.4411 2.0469 -0.5379 H 0 0 0 0 0 0 -0.1355 2.0800 -1.3254 H 0 0 0 0 0 0 -0.0166 2.3112 0.4188 H 0 0 0 0 0 0 0.7893 -0.0425 0.6870 H 0 0 0 0 0 0 -0.7934 -0.0093 -0.1037 H 0 0 0 0 0 0 -0.1818 -2.1718 0.5345 H 0 0 0 0 0 0 -0.1097 -4.6014 0.3344 H 0 0 0 0 0 0 1.8664 -4.2638 -3.4789 H 0 0 0 0 0 0 1.7896 -1.7957 -3.2923 H 0 0 0 0 0 0 1.7365 -5.0481 3.1093 H 0 0 0 0 0 0 4.1747 -3.7985 2.9179 H 0 0 0 0 0 0 4.0742 -6.2778 -0.3219 H 0 0 0 0 0 0 1.8239 -11.0758 1.9642 H 0 0 0 0 0 0 1.5874 -11.6018 0.3545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00536828 > 19_R_11_18_21_20 > 47.0958 > 0.000135066 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00536828-388 $$$$ ZINC00536829 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.5700 -2.0327 0.7370 C 0 0 0 0 0 0 -1.4836 -1.1647 0.0996 C 0 0 0 0 0 0 -0.5277 -0.8411 1.0983 O 0 0 0 0 0 0 0.5428 -0.0481 0.7462 C 0 0 0 0 0 0 1.4624 0.2703 1.7637 C 0 0 0 0 0 0 2.5845 1.0778 1.4953 C 0 0 0 0 0 0 2.8113 1.5863 0.1982 C 0 0 0 0 0 0 1.8948 1.2622 -0.8245 C 0 0 0 0 0 0 0.7707 0.4558 -0.5578 C 0 0 0 0 0 0 3.9732 2.4455 -0.0701 C 0 0 0 0 0 0 4.0999 3.5541 -0.9722 C 0 0 0 0 0 0 5.3876 3.9363 -0.7855 C 0 0 0 0 0 0 5.9885 3.1449 0.1487 N 0 0 0 0 0 0 6.9410 3.2131 0.4796 H 0 0 0 0 0 0 5.1124 2.2213 0.5979 N 0 0 0 0 0 0 5.9622 4.9718 -1.4435 O 0 0 0 0 0 0 5.1878 5.7101 -2.3138 C 0 0 0 0 0 0 3.8811 5.4187 -2.5575 C 0 0 0 0 0 0 3.1505 4.2327 -1.9253 C 0 0 2 0 0 0 2.8988 3.5584 -2.7435 H 0 0 0 0 0 0 1.8575 4.6371 -1.2528 C 0 0 0 0 0 0 0.5479 4.6103 -1.8152 C 0 0 0 0 0 0 -0.3057 5.0629 -0.8499 C 0 0 0 0 0 0 0.3760 5.3759 0.2816 O 0 0 0 0 0 0 1.6839 5.1118 0.0206 C 0 0 0 0 0 0 3.1107 6.1984 -3.4747 C 0 0 0 0 0 0 2.5241 6.8322 -4.2476 N 0 0 0 0 0 0 5.9011 6.7535 -2.8789 N 0 0 0 0 0 0 -2.1457 -2.9510 1.1433 H 0 0 0 0 0 0 -3.0632 -1.5026 1.5519 H 0 0 0 0 0 0 -3.3300 -2.3079 0.0058 H 0 0 0 0 0 0 -1.9314 -0.2568 -0.3076 H 0 0 0 0 0 0 -1.0102 -1.7109 -0.7177 H 0 0 0 0 0 0 1.3030 -0.1085 2.7625 H 0 0 0 0 0 0 3.2758 1.3124 2.2918 H 0 0 0 0 0 0 2.0507 1.6280 -1.8265 H 0 0 0 0 0 0 0.0984 0.2382 -1.3729 H 0 0 0 0 0 0 0.2603 4.2994 -2.8092 H 0 0 0 0 0 0 -1.3741 5.2195 -0.8029 H 0 0 0 0 0 0 2.3598 5.3067 0.8414 H 0 0 0 0 0 0 5.4931 7.4244 -3.5184 H 0 0 0 0 0 0 6.8666 6.9238 -2.6315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 10 15 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00536829 > 19_S_11_18_21_20 > 47.0958 > 0.000101306 > 1 > 19_S_11_18_21_20 > 19_S_11_18_21_20 > ZINC00536829-389 $$$$ ZINC00536909 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.2561 10.7556 -3.2852 C 0 0 0 0 0 0 3.1589 10.9418 -1.8509 N 0 0 0 0 0 0 3.0035 12.0782 -1.1545 C 0 0 0 0 0 0 2.9480 11.9218 0.1668 N 0 0 0 0 0 0 3.0781 10.5622 0.3602 N 0 0 0 0 0 0 3.2005 10.0288 -0.8616 C 0 0 0 0 0 0 3.3950 8.3160 -1.2000 S 0 0 0 0 0 0 3.4888 7.7155 0.5132 C 0 0 0 0 0 0 3.7049 6.2201 0.5074 C 0 0 0 0 0 0 4.9693 5.8094 0.5142 N 0 0 0 0 0 0 5.0545 4.4996 0.4497 C 0 0 0 0 0 0 4.0876 3.6096 0.4055 N 0 0 0 0 0 0 2.8922 4.1813 0.4085 C 0 0 0 0 0 0 2.6089 5.4678 0.4571 N 0 0 0 0 0 0 1.7742 3.3824 0.3528 N 0 0 0 0 0 0 1.5474 2.0649 0.1810 C 0 0 0 0 0 0 2.3613 1.0768 0.7755 C 0 0 0 0 0 0 2.0747 -0.2884 0.5886 C 0 0 0 0 0 0 0.9716 -0.6960 -0.1858 C 0 0 0 0 0 0 0.1495 0.2962 -0.7740 C 0 0 0 0 0 0 0.4355 1.6625 -0.5871 C 0 0 0 0 0 0 0.7667 -2.0519 -0.3154 O 0 0 0 0 0 0 -0.3305 -2.4916 -1.1020 C 0 0 0 0 0 0 6.3177 4.0011 0.4441 N 0 0 0 0 0 0 2.4469 10.1091 -3.6265 H 0 0 0 0 0 0 3.1858 11.7155 -3.7973 H 0 0 0 0 0 0 4.2112 10.2898 -3.5303 H 0 0 0 0 0 0 2.9285 13.0489 -1.6231 H 0 0 0 0 0 0 2.5677 7.9562 1.0455 H 0 0 0 0 0 0 4.3094 8.2072 1.0373 H 0 0 0 0 0 0 0.9556 3.9581 0.2568 H 0 0 0 0 0 0 3.2118 1.3550 1.3802 H 0 0 0 0 0 0 2.7089 -1.0330 1.0458 H 0 0 0 0 0 0 -0.7082 0.0363 -1.3741 H 0 0 0 0 0 0 -0.2071 2.3978 -1.0483 H 0 0 0 0 0 0 -1.2798 -2.1473 -0.6896 H 0 0 0 0 0 0 -0.2406 -2.1543 -2.1355 H 0 0 0 0 0 0 -0.3518 -3.5813 -1.1120 H 0 0 0 0 0 0 6.4201 3.0152 0.6154 H 0 0 0 0 0 0 7.0593 4.6279 0.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 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 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00536909 > -225.363 > 0.000114124 > 1 > ZINC00536909-390 $$$$ ZINC00537288 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.5485 -4.2628 -0.3845 C 0 0 0 0 0 0 0.1068 -2.8101 -0.1990 C 0 0 0 0 0 0 1.2645 -1.9885 -0.1989 O 0 0 0 0 0 0 1.1032 -0.6292 -0.0385 C 0 0 0 0 0 0 -0.1502 0.0137 0.1168 C 0 0 0 0 0 0 -0.2180 1.4111 0.2760 C 0 0 0 0 0 0 0.9607 2.1802 0.2771 C 0 0 0 0 0 0 2.2150 1.5563 0.1178 C 0 0 0 0 0 0 2.2737 0.1550 -0.0332 C 0 0 0 0 0 0 3.4435 2.3518 0.0987 C 0 0 0 0 0 0 3.7094 3.5760 -0.5933 C 0 0 0 0 0 0 4.9818 3.8525 -0.2187 C 0 0 0 0 0 0 5.4525 2.8794 0.6147 N 0 0 0 0 0 0 6.3706 2.8328 1.0341 H 0 0 0 0 0 0 4.4990 1.9426 0.8125 N 0 0 0 0 0 0 5.6570 4.9522 -0.6316 O 0 0 0 0 0 0 5.0273 5.8226 -1.4974 C 0 0 0 0 0 0 3.7590 5.6175 -1.9470 C 0 0 0 0 0 0 2.8970 4.4249 -1.5301 C 0 0 1 0 0 0 2.0244 4.8283 -1.0172 H 0 0 0 0 0 0 2.4405 3.6266 -2.7108 C 0 0 0 0 0 0 1.2423 3.0733 -3.0695 C 0 0 0 0 0 0 1.4572 2.4198 -4.3142 C 0 0 0 0 0 0 2.7716 2.6225 -4.6243 C 0 0 0 0 0 0 3.3846 3.3567 -3.6570 O 0 0 0 0 0 0 3.1332 6.5340 -2.8459 C 0 0 0 0 0 0 2.6439 7.3143 -3.5493 N 0 0 0 0 0 0 5.8407 6.8906 -1.8361 N 0 0 0 0 0 0 1.2132 -4.5731 0.4219 H 0 0 0 0 0 0 -0.3093 -4.9350 -0.3911 H 0 0 0 0 0 0 1.0830 -4.3896 -1.3261 H 0 0 0 0 0 0 -0.4327 -2.7083 0.7440 H 0 0 0 0 0 0 -0.5633 -2.5239 -1.0111 H 0 0 0 0 0 0 -1.0743 -0.5432 0.1207 H 0 0 0 0 0 0 -1.1768 1.8926 0.4004 H 0 0 0 0 0 0 0.9024 3.2500 0.4085 H 0 0 0 0 0 0 3.2350 -0.3241 -0.1511 H 0 0 0 0 0 0 0.3247 3.1233 -2.5016 H 0 0 0 0 0 0 0.7424 1.8666 -4.9060 H 0 0 0 0 0 0 3.4032 2.3268 -5.4499 H 0 0 0 0 0 0 6.7960 6.9423 -1.5093 H 0 0 0 0 0 0 5.5783 7.5912 -2.5184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 15 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 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 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00537288 > 19_R_21_11_18_20 > 36.9906 > 0.000107193 > 1 > 19_R_21_11_18_20 > 19_R_21_11_18_20 > ZINC00537288-391 $$$$ ZINC00537312 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.3291 -6.7606 0.8895 C 0 0 0 0 0 0 2.6360 -5.9960 1.1175 C 0 0 0 0 0 0 2.4486 -4.6374 0.7617 O 0 0 0 0 0 0 3.4737 -3.7725 0.8896 C 0 0 0 0 0 0 4.5898 -4.0980 1.2981 O 0 0 0 0 0 0 3.1173 -2.3816 0.4837 C 0 0 0 0 0 0 4.0890 -1.3605 0.5877 C 0 0 0 0 0 0 3.7807 -0.0363 0.2201 C 0 0 0 0 0 0 2.4957 0.2929 -0.2506 C 0 0 0 0 0 0 1.5240 -0.7252 -0.3734 C 0 0 0 0 0 0 1.8305 -2.0500 -0.0048 C 0 0 0 0 0 0 2.2339 1.5987 -0.5872 O 0 0 0 0 0 0 1.0033 2.1164 -0.2739 C 0 0 0 0 0 0 0.0981 2.6492 -1.1462 C 0 0 0 0 0 0 -0.9993 3.0087 -0.4025 N 0 0 0 0 0 0 -1.8417 3.4336 -0.7697 H 0 0 0 0 0 0 -0.8459 2.7427 0.9087 N 0 0 0 0 0 0 0.3773 2.2198 1.0124 C 0 0 0 0 0 0 0.8960 1.8329 2.3385 C 0 0 0 0 0 0 2.2769 1.9768 2.6007 C 0 0 0 0 0 0 2.8264 1.5858 3.8367 C 0 0 0 0 0 0 1.9973 1.0460 4.8349 C 0 0 0 0 0 0 0.6166 0.9048 4.5950 C 0 0 0 0 0 0 0.0650 1.2992 3.3593 C 0 0 0 0 0 0 -1.2810 1.1593 3.1754 O 0 0 0 0 0 0 2.5397 0.6681 6.0283 O 0 0 0 0 0 0 0.5229 -6.3473 1.4959 H 0 0 0 0 0 0 1.0237 -6.7116 -0.1559 H 0 0 0 0 0 0 1.4434 -7.8113 1.1560 H 0 0 0 0 0 0 3.4364 -6.4295 0.5160 H 0 0 0 0 0 0 2.9360 -6.0668 2.1641 H 0 0 0 0 0 0 5.0791 -1.5898 0.9566 H 0 0 0 0 0 0 4.5318 0.7346 0.3096 H 0 0 0 0 0 0 0.5358 -0.4951 -0.7429 H 0 0 0 0 0 0 1.0636 -2.8050 -0.0999 H 0 0 0 0 0 0 0.1453 2.7862 -2.2167 H 0 0 0 0 0 0 2.9274 2.3867 1.8428 H 0 0 0 0 0 0 3.8857 1.6971 4.0173 H 0 0 0 0 0 0 -0.0353 0.4980 5.3535 H 0 0 0 0 0 0 -1.5336 1.6402 2.3902 H 0 0 0 0 0 0 1.9070 0.3117 6.6326 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00537312 > 24.8429 > 0.000113042 > 1 > ZINC00537312-392 $$$$ ZINC00537312 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.3679 -6.9449 0.4359 C 0 0 0 0 0 0 2.6620 -6.2008 0.7768 C 0 0 0 0 0 0 2.4853 -4.8185 0.5212 O 0 0 0 0 0 0 3.5034 -3.9670 0.7514 C 0 0 0 0 0 0 4.6019 -4.3220 1.1827 O 0 0 0 0 0 0 3.1626 -2.5498 0.4322 C 0 0 0 0 0 0 4.1410 -1.5458 0.6119 C 0 0 0 0 0 0 3.8484 -0.1987 0.3224 C 0 0 0 0 0 0 2.5728 0.1715 -0.1438 C 0 0 0 0 0 0 1.5938 -0.8288 -0.3387 C 0 0 0 0 0 0 1.8848 -2.1767 -0.0499 C 0 0 0 0 0 0 2.3334 1.4991 -0.4062 O 0 0 0 0 0 0 1.0773 1.9924 -0.1644 C 0 0 0 0 0 0 0.1438 2.4211 -1.1541 C 0 0 0 0 0 0 -1.0119 2.8073 -0.6358 N 0 0 0 0 0 0 -1.5473 2.8201 1.3824 H 0 0 0 0 0 0 -0.8221 2.6563 0.6903 N 0 0 0 0 0 0 0.4234 2.1812 1.0277 C 0 0 0 0 0 0 0.8203 1.9751 2.4294 C 0 0 0 0 0 0 2.1967 1.9105 2.7473 C 0 0 0 0 0 0 2.6410 1.7031 4.0661 C 0 0 0 0 0 0 1.7035 1.5660 5.1035 C 0 0 0 0 0 0 0.3295 1.6449 4.8160 C 0 0 0 0 0 0 -0.1188 1.8523 3.4940 C 0 0 0 0 0 0 -1.4707 1.9312 3.2820 O 0 0 0 0 0 0 2.1135 1.3632 6.3881 O 0 0 0 0 0 0 0.5360 -6.5807 1.0390 H 0 0 0 0 0 0 1.1056 -6.8136 -0.6141 H 0 0 0 0 0 0 1.4744 -8.0134 0.6230 H 0 0 0 0 0 0 3.4875 -6.5861 0.1763 H 0 0 0 0 0 0 2.9193 -6.3537 1.8261 H 0 0 0 0 0 0 5.1260 -1.8073 0.9729 H 0 0 0 0 0 0 4.6063 0.5580 0.4613 H 0 0 0 0 0 0 0.6122 -0.5687 -0.7077 H 0 0 0 0 0 0 1.1132 -2.9170 -0.2043 H 0 0 0 0 0 0 0.2657 2.4384 -2.2274 H 0 0 0 0 0 0 2.9330 2.0260 1.9673 H 0 0 0 0 0 0 3.7015 1.6536 4.2650 H 0 0 0 0 0 0 -0.3762 1.5465 5.6275 H 0 0 0 0 0 0 -1.9785 1.7407 4.0579 H 0 0 0 0 0 0 3.0518 1.3109 6.4899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 36 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00537312 > 19.2072 > 7.44831e-05 > 1 > ZINC00537312-393 $$$$ ZINC00537312 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.3679 -6.9449 0.4359 C 0 0 0 0 0 0 2.6620 -6.2008 0.7768 C 0 0 0 0 0 0 2.4853 -4.8185 0.5212 O 0 0 0 0 0 0 3.5034 -3.9670 0.7514 C 0 0 0 0 0 0 4.6019 -4.3220 1.1827 O 0 0 0 0 0 0 3.1626 -2.5498 0.4322 C 0 0 0 0 0 0 4.1410 -1.5458 0.6119 C 0 0 0 0 0 0 3.8484 -0.1987 0.3224 C 0 0 0 0 0 0 2.5728 0.1715 -0.1438 C 0 0 0 0 0 0 1.5938 -0.8288 -0.3387 C 0 0 0 0 0 0 1.8848 -2.1767 -0.0499 C 0 0 0 0 0 0 2.3334 1.4991 -0.4062 O 0 0 0 0 0 0 1.0773 1.9924 -0.1644 C 0 0 0 0 0 0 0.1438 2.4211 -1.1541 C 0 0 0 0 0 0 -1.0119 2.8073 -0.6358 N 0 0 0 0 0 0 -1.5473 2.8201 1.3824 H 0 0 0 0 0 0 -0.8221 2.6563 0.6903 N 0 0 0 0 0 0 0.4234 2.1812 1.0277 C 0 0 0 0 0 0 0.8203 1.9751 2.4294 C 0 0 0 0 0 0 2.1967 1.9105 2.7473 C 0 0 0 0 0 0 2.6410 1.7031 4.0661 C 0 0 0 0 0 0 1.7035 1.5660 5.1035 C 0 0 0 0 0 0 0.3295 1.6449 4.8160 C 0 0 0 0 0 0 -0.1188 1.8523 3.4940 C 0 0 0 0 0 0 -1.4707 1.9312 3.2820 O 0 0 0 0 0 0 2.1135 1.3632 6.3881 O 0 0 0 0 0 0 0.5360 -6.5807 1.0390 H 0 0 0 0 0 0 1.1056 -6.8136 -0.6141 H 0 0 0 0 0 0 1.4744 -8.0134 0.6230 H 0 0 0 0 0 0 3.4875 -6.5861 0.1763 H 0 0 0 0 0 0 2.9193 -6.3537 1.8261 H 0 0 0 0 0 0 5.1260 -1.8073 0.9729 H 0 0 0 0 0 0 4.6063 0.5580 0.4613 H 0 0 0 0 0 0 0.6122 -0.5687 -0.7077 H 0 0 0 0 0 0 1.1132 -2.9170 -0.2043 H 0 0 0 0 0 0 0.2657 2.4384 -2.2274 H 0 0 0 0 0 0 2.9330 2.0260 1.9673 H 0 0 0 0 0 0 3.7015 1.6536 4.2650 H 0 0 0 0 0 0 -0.3762 1.5465 5.6275 H 0 0 0 0 0 0 -1.9785 1.7407 4.0579 H 0 0 0 0 0 0 3.0518 1.3109 6.4899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 36 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00537312 > 19.2072 > 7.44831e-05 > 1 > ZINC00537312-394 $$$$ ZINC00537429 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4598 1.7438 0.1578 C 0 0 0 0 0 0 -1.1033 2.2928 0.0945 N 0 0 0 0 0 0 -0.0028 1.4036 0.0844 C 0 0 0 0 0 0 1.2342 1.9361 0.0257 C 0 0 0 0 0 0 1.5060 3.3580 -0.0275 C 0 0 0 0 0 0 2.6701 3.7606 -0.0791 O 0 0 0 0 0 0 0.3858 4.1378 -0.0136 N 0 0 0 0 0 0 -0.9068 3.6513 0.0456 C 0 0 0 0 0 0 -1.8729 4.4203 0.0551 O 0 0 0 0 0 0 0.5496 5.6029 -0.0647 C 0 0 0 0 0 0 2.1260 0.8845 0.0277 N 0 0 0 0 0 0 3.1313 0.9609 -0.0096 H 0 0 0 0 0 0 1.3717 -0.2242 0.0875 C 0 0 0 0 0 0 0.0601 0.0086 0.1257 N 0 0 0 0 0 0 1.9496 -1.4732 0.1066 N 0 0 0 0 0 0 3.3129 -1.9648 0.1188 C 0 0 0 0 0 0 3.3319 -3.4597 -0.2358 C 0 0 1 0 0 0 2.9513 -3.5880 -1.2512 H 0 0 0 0 0 0 4.7324 -4.0441 -0.1618 C 0 0 0 0 0 0 5.4017 -4.1517 1.0784 C 0 0 0 0 0 0 6.7023 -4.6893 1.1390 C 0 0 0 0 0 0 7.3411 -5.1236 -0.0381 C 0 0 0 0 0 0 6.6787 -5.0208 -1.2761 C 0 0 0 0 0 0 5.3783 -4.4829 -1.3377 C 0 0 0 0 0 0 2.4349 -4.1220 0.6326 O 0 0 0 0 0 0 -2.9759 2.1046 1.0484 H 0 0 0 0 0 0 -3.0364 2.0506 -0.7157 H 0 0 0 0 0 0 -2.4674 0.6542 0.1914 H 0 0 0 0 0 0 1.5858 5.9410 -0.1118 H 0 0 0 0 0 0 0.0435 6.0099 -0.9415 H 0 0 0 0 0 0 0.1057 6.0642 0.8190 H 0 0 0 0 0 0 1.2874 -2.2408 0.1769 H 0 0 0 0 0 0 3.9144 -1.4029 -0.5969 H 0 0 0 0 0 0 3.7402 -1.7908 1.1068 H 0 0 0 0 0 0 4.9254 -3.8215 1.9895 H 0 0 0 0 0 0 7.2109 -4.7707 2.0890 H 0 0 0 0 0 0 8.3380 -5.5380 0.0087 H 0 0 0 0 0 0 7.1675 -5.3576 -2.1791 H 0 0 0 0 0 0 4.8785 -4.4130 -2.2933 H 0 0 0 0 0 0 2.8081 -4.1170 1.5001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00537429 > 17_R_25_16_19_18 > -31.069 > 5.60103e-05 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC00537429-395 $$$$ ZINC00537429 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.3970 1.8126 0.6427 C 0 0 0 0 0 0 -1.0552 2.3074 0.3142 N 0 0 0 0 0 0 0.0143 1.4074 0.1198 C 0 0 0 0 0 0 1.2416 1.8589 -0.1799 C 0 0 0 0 0 0 1.5059 3.3159 -0.3151 C 0 0 0 0 0 0 2.6462 3.6855 -0.5921 O 0 0 0 0 0 0 0.4185 4.1127 -0.1111 N 0 0 0 0 0 0 -0.8456 3.6579 0.1971 C 0 0 0 0 0 0 -1.7837 4.4350 0.3679 O 0 0 0 0 0 0 0.5922 5.5732 -0.2259 C 0 0 0 0 0 0 2.0802 0.7908 -0.3137 N 0 0 0 0 0 0 3.0675 0.8752 -0.5398 H 0 0 0 0 0 0 1.3612 -0.3236 -0.0932 C 0 0 0 0 0 0 1.8400 -1.5679 -0.1385 N 0 0 0 0 0 0 3.2361 -1.9550 -0.1962 C 0 0 0 0 0 0 3.3213 -3.4742 -0.4085 C 0 0 1 0 0 0 3.0487 -3.7188 -1.4377 H 0 0 0 0 0 0 4.7204 -3.9949 -0.1440 C 0 0 0 0 0 0 5.1646 -4.2165 1.1790 C 0 0 0 0 0 0 6.4671 -4.6955 1.4187 C 0 0 0 0 0 0 7.3320 -4.9550 0.3389 C 0 0 0 0 0 0 6.8948 -4.7358 -0.9811 C 0 0 0 0 0 0 5.5926 -4.2567 -1.2228 C 0 0 0 0 0 0 2.3522 -4.0710 0.4381 O 0 0 0 0 0 0 -2.7299 2.2198 1.5998 H 0 0 0 0 0 0 -3.1166 2.1297 -0.1151 H 0 0 0 0 0 0 -2.4515 0.7274 0.7122 H 0 0 0 0 0 0 1.6072 5.8918 -0.4693 H 0 0 0 0 0 0 -0.0587 5.9745 -1.0047 H 0 0 0 0 0 0 0.3253 6.0638 0.7119 H 0 0 0 0 0 0 1.3010 -2.3926 0.1246 H 0 0 0 0 0 0 3.7658 -1.4236 -0.9882 H 0 0 0 0 0 0 3.7051 -1.6802 0.7501 H 0 0 0 0 0 0 4.5125 -4.0212 2.0187 H 0 0 0 0 0 0 6.8059 -4.8662 2.4312 H 0 0 0 0 0 0 8.3314 -5.3243 0.5232 H 0 0 0 0 0 0 7.5616 -4.9383 -1.8078 H 0 0 0 0 0 0 5.2747 -4.0965 -2.2433 H 0 0 0 0 0 0 2.5450 -5.0033 0.4686 H 0 0 0 0 0 0 0.0857 0.0374 0.1739 N 0 3 0 0 0 0 -0.6855 -0.5850 0.3796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00537429 > 16_R_24_15_18_17 > 8.61713 > 4.85237e-05 > 1 > 16_R_24_15_18_17 > 16_R_24_15_18_17 > ZINC00537429-396 $$$$ ZINC00537429 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.3322 1.5766 0.1367 C 0 0 0 0 0 0 -1.0395 2.2691 0.0716 N 0 0 0 0 0 0 0.0979 1.5416 0.0647 C 0 0 0 0 0 0 1.3548 2.0440 0.0070 C 0 0 0 0 0 0 1.5028 3.5224 -0.0532 C 0 0 0 0 0 0 2.6131 4.0565 -0.1153 O 0 0 0 0 0 0 0.3172 4.2139 -0.0288 N 0 0 0 0 0 0 -0.9383 3.6389 0.0400 C 0 0 0 0 0 0 -1.9538 4.3375 0.0747 O 0 0 0 0 0 0 0.3631 5.6901 -0.0739 C 0 0 0 0 0 0 2.2888 1.0055 0.0202 N 0 0 0 0 0 0 -0.5357 -0.5084 0.1726 H 0 0 0 0 0 0 1.5338 -0.0870 0.0889 C 0 0 0 0 0 0 0.2160 0.1620 0.1203 N 0 0 0 0 0 0 2.0159 -1.3771 0.1272 N 0 0 0 0 0 0 3.3659 -1.9008 0.1304 C 0 0 0 0 0 0 3.3371 -3.3853 -0.2621 C 0 0 1 0 0 0 2.9794 -3.4669 -1.2904 H 0 0 0 0 0 0 4.7036 -4.0423 -0.1669 C 0 0 0 0 0 0 5.3733 -4.1292 1.0745 C 0 0 0 0 0 0 6.6393 -4.7412 1.1571 C 0 0 0 0 0 0 7.2423 -5.2721 0.0010 C 0 0 0 0 0 0 6.5789 -5.1910 -1.2381 C 0 0 0 0 0 0 5.3132 -4.5784 -1.3217 C 0 0 0 0 0 0 2.3870 -4.0290 0.5662 O 0 0 0 0 0 0 -2.4784 1.1477 1.1284 H 0 0 0 0 0 0 -3.1829 2.2300 -0.0646 H 0 0 0 0 0 0 -2.3792 0.7725 -0.5981 H 0 0 0 0 0 0 1.3648 6.1145 -0.1533 H 0 0 0 0 0 0 -0.2019 6.0617 -0.9302 H 0 0 0 0 0 0 -0.0861 6.1095 0.8277 H 0 0 0 0 0 0 1.3592 -2.1456 0.2041 H 0 0 0 0 0 0 3.9840 -1.3304 -0.5650 H 0 0 0 0 0 0 3.7909 -1.7576 1.1241 H 0 0 0 0 0 0 4.9257 -3.7220 1.9692 H 0 0 0 0 0 0 7.1499 -4.8026 2.1075 H 0 0 0 0 0 0 8.2135 -5.7414 0.0643 H 0 0 0 0 0 0 7.0411 -5.5994 -2.1253 H 0 0 0 0 0 0 4.8127 -4.5245 -2.2780 H 0 0 0 0 0 0 2.7907 -4.1533 1.4119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00537429 > 17_R_25_16_19_18 > 7.30332 > 6.53908e-05 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC00537429-397 $$$$ ZINC00537430 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.8366 4.8378 2.6684 C 0 0 0 0 0 0 -1.5437 3.4223 2.4312 N 0 0 0 0 0 0 -2.0167 2.4595 3.3537 C 0 0 0 0 0 0 -1.7327 1.1644 3.1107 C 0 0 0 0 0 0 -0.9754 0.6985 1.9670 C 0 0 0 0 0 0 -0.7611 -0.5067 1.8203 O 0 0 0 0 0 0 -0.5605 1.6959 1.1328 N 0 0 0 0 0 0 -0.8201 3.0396 1.3282 C 0 0 0 0 0 0 -0.4112 3.8864 0.5279 O 0 0 0 0 0 0 0.2199 1.3306 -0.0645 C 0 0 0 0 0 0 -2.2922 0.4301 4.1349 N 0 0 0 0 0 0 -2.2506 -0.5728 4.2354 H 0 0 0 0 0 0 -2.8827 1.3289 4.9383 C 0 0 0 0 0 0 -2.7598 2.5913 4.5293 N 0 0 0 0 0 0 -3.5477 0.9320 6.0760 N 0 0 0 0 0 0 -3.8464 -0.3476 6.6873 C 0 0 0 0 0 0 -4.2974 -0.1389 8.1412 C 0 0 2 0 0 0 -3.4759 0.3053 8.7069 H 0 0 0 0 0 0 -4.6976 -1.4454 8.8057 C 0 0 0 0 0 0 -5.8406 -2.1531 8.3697 C 0 0 0 0 0 0 -6.2026 -3.3666 8.9866 C 0 0 0 0 0 0 -5.4260 -3.8794 10.0430 C 0 0 0 0 0 0 -4.2874 -3.1780 10.4831 C 0 0 0 0 0 0 -3.9244 -1.9646 9.8665 C 0 0 0 0 0 0 -5.3552 0.7984 8.1361 O 0 0 0 0 0 0 -0.9116 5.4077 2.7636 H 0 0 0 0 0 0 -2.4069 5.2537 1.8369 H 0 0 0 0 0 0 -2.4165 4.9967 3.5778 H 0 0 0 0 0 0 0.4015 0.2608 -0.1773 H 0 0 0 0 0 0 1.1964 1.8169 -0.0427 H 0 0 0 0 0 0 -0.2957 1.6613 -0.9676 H 0 0 0 0 0 0 -3.9774 1.6913 6.5973 H 0 0 0 0 0 0 -4.6226 -0.8432 6.1034 H 0 0 0 0 0 0 -2.9627 -0.9862 6.6578 H 0 0 0 0 0 0 -6.4453 -1.7732 7.5596 H 0 0 0 0 0 0 -7.0775 -3.9048 8.6510 H 0 0 0 0 0 0 -5.7049 -4.8092 10.5177 H 0 0 0 0 0 0 -3.6934 -3.5697 11.2965 H 0 0 0 0 0 0 -3.0507 -1.4333 10.2160 H 0 0 0 0 0 0 -6.1113 0.3861 7.7489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00537430 > 17_S_25_16_19_18 > -31.069 > 8.61017e-05 > 1 > 17_S_25_16_19_18 > 17_S_25_16_19_18 > ZINC00537430-398 $$$$ ZINC00537430 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2192 4.7423 2.3758 C 0 0 0 0 0 0 -1.7242 3.3622 2.3166 N 0 0 0 0 0 0 -2.0433 2.4406 3.3366 C 0 0 0 0 0 0 -1.5919 1.1783 3.2830 C 0 0 0 0 0 0 -0.7452 0.7191 2.1501 C 0 0 0 0 0 0 -0.3523 -0.4468 2.1420 O 0 0 0 0 0 0 -0.4861 1.6724 1.2105 N 0 0 0 0 0 0 -0.9455 2.9711 1.2572 C 0 0 0 0 0 0 -0.6721 3.7812 0.3729 O 0 0 0 0 0 0 0.3473 1.3013 0.0511 C 0 0 0 0 0 0 -2.0416 0.5056 4.3817 N 0 0 0 0 0 0 -1.8326 -0.4714 4.5681 H 0 0 0 0 0 0 -2.7752 1.3623 5.1135 C 0 0 0 0 0 0 -3.3800 1.0658 6.2650 N 0 0 0 0 0 0 -3.5667 -0.2576 6.8273 C 0 0 0 0 0 0 -4.1554 -0.1180 8.2395 C 0 0 2 0 0 0 -3.3843 0.2367 8.9273 H 0 0 0 0 0 0 -4.6874 -1.4415 8.7532 C 0 0 0 0 0 0 -5.9527 -1.9149 8.3388 C 0 0 0 0 0 0 -6.4395 -3.1475 8.8155 C 0 0 0 0 0 0 -5.6652 -3.9130 9.7077 C 0 0 0 0 0 0 -4.4040 -3.4463 10.1236 C 0 0 0 0 0 0 -3.9154 -2.2139 9.6479 C 0 0 0 0 0 0 -5.1592 0.8823 8.1783 O 0 0 0 0 0 0 -1.3847 5.4468 2.3835 H 0 0 0 0 0 0 -2.8282 4.9671 1.4977 H 0 0 0 0 0 0 -2.8269 4.9452 3.2561 H 0 0 0 0 0 0 0.6891 0.2648 0.0512 H 0 0 0 0 0 0 1.2405 1.9270 0.0078 H 0 0 0 0 0 0 -0.2048 1.4500 -0.8786 H 0 0 0 0 0 0 -4.0088 1.7016 6.7551 H 0 0 0 0 0 0 -4.2566 -0.8067 6.1843 H 0 0 0 0 0 0 -2.6303 -0.8169 6.8523 H 0 0 0 0 0 0 -6.5586 -1.3389 7.6536 H 0 0 0 0 0 0 -7.4083 -3.5085 8.4992 H 0 0 0 0 0 0 -6.0399 -4.8585 10.0747 H 0 0 0 0 0 0 -3.8133 -4.0365 10.8106 H 0 0 0 0 0 0 -2.9456 -1.8717 9.9803 H 0 0 0 0 0 0 -5.6632 0.8210 8.9843 H 0 0 0 0 0 0 -2.7857 2.5597 4.4853 N 0 3 0 0 0 0 -3.2559 3.3996 4.7985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 39 1 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00537430 > 16_S_24_15_18_17 > 8.61713 > 9.42244e-05 > 1 > 16_S_24_15_18_17 > 16_S_24_15_18_17 > ZINC00537430-399 $$$$ ZINC00537430 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9289 4.7338 2.8261 C 0 0 0 0 0 0 -1.5710 3.3602 2.4517 N 0 0 0 0 0 0 -1.9642 2.3384 3.2419 C 0 0 0 0 0 0 -1.7072 1.0267 3.0207 C 0 0 0 0 0 0 -0.9254 0.6740 1.8059 C 0 0 0 0 0 0 -0.6584 -0.4983 1.5298 O 0 0 0 0 0 0 -0.5385 1.7501 1.0465 N 0 0 0 0 0 0 -0.8269 3.0715 1.3334 C 0 0 0 0 0 0 -0.4250 3.9805 0.6034 O 0 0 0 0 0 0 0.2531 1.5000 -0.1757 C 0 0 0 0 0 0 -2.2612 0.2495 4.0405 N 0 0 0 0 0 0 -3.0332 3.2521 4.8661 H 0 0 0 0 0 0 -2.8306 1.1484 4.8380 C 0 0 0 0 0 0 -2.6895 2.4153 4.4201 N 0 0 0 0 0 0 -3.5123 0.8530 5.9983 N 0 0 0 0 0 0 -3.8184 -0.4081 6.6407 C 0 0 0 0 0 0 -4.2036 -0.1531 8.1055 C 0 0 2 0 0 0 -3.3358 0.2541 8.6280 H 0 0 0 0 0 0 -4.6557 -1.4154 8.8198 C 0 0 0 0 0 0 -5.8023 -2.1161 8.3823 C 0 0 0 0 0 0 -6.2179 -3.2849 9.0497 C 0 0 0 0 0 0 -5.4924 -3.7588 10.1592 C 0 0 0 0 0 0 -4.3508 -3.0635 10.6015 C 0 0 0 0 0 0 -3.9341 -1.8951 9.9342 C 0 0 0 0 0 0 -5.2078 0.8441 8.1169 O 0 0 0 0 0 0 -1.3499 5.0486 3.6947 H 0 0 0 0 0 0 -1.7457 5.4595 2.0318 H 0 0 0 0 0 0 -2.9885 4.8056 3.0723 H 0 0 0 0 0 0 0.4462 0.4477 -0.3885 H 0 0 0 0 0 0 1.2254 1.9900 -0.1029 H 0 0 0 0 0 0 -0.2588 1.9063 -1.0495 H 0 0 0 0 0 0 -3.9334 1.6084 6.5274 H 0 0 0 0 0 0 -4.6282 -0.8893 6.0918 H 0 0 0 0 0 0 -2.9545 -1.0720 6.5796 H 0 0 0 0 0 0 -6.3662 -1.7678 7.5296 H 0 0 0 0 0 0 -7.0932 -3.8200 8.7101 H 0 0 0 0 0 0 -5.8111 -4.6554 10.6711 H 0 0 0 0 0 0 -3.7945 -3.4265 11.4538 H 0 0 0 0 0 0 -3.0578 -1.3687 10.2845 H 0 0 0 0 0 0 -6.0192 0.4280 7.8672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00537430 > 17_S_25_16_19_18 > 7.30325 > 0.000117969 > 1 > 17_S_25_16_19_18 > 17_S_25_16_19_18 > ZINC00537430-400 $$$$ ZINC00538061 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9567 -8.2199 -0.6787 C 0 0 0 0 0 0 2.5848 -6.7354 -0.7282 C 0 0 1 0 0 0 2.5681 -6.4108 -1.7707 H 0 0 0 0 0 0 1.2240 -6.4379 -0.0829 C 0 0 0 0 0 0 1.0341 -4.9994 -0.0382 N 0 0 0 0 0 0 -0.1158 -4.3910 0.2593 C 0 0 0 0 0 0 -1.1545 -5.0057 0.4909 O 0 0 0 0 0 0 -0.0871 -2.8893 0.2249 C 0 0 0 0 0 0 -1.2538 -2.1782 -0.1399 C 0 0 0 0 0 0 -1.2576 -0.7693 -0.1658 C 0 0 0 0 0 0 -0.0852 -0.0755 0.1931 C 0 0 0 0 0 0 1.0873 -0.7623 0.5662 C 0 0 0 0 0 0 1.0800 -2.1716 0.5874 C 0 0 0 0 0 0 -0.0823 1.3959 0.1714 C 0 0 0 0 0 0 -0.9668 2.2435 1.0069 C 0 0 0 0 0 0 -1.8686 1.6913 1.9468 C 0 0 0 0 0 0 -2.6933 2.5302 2.7215 C 0 0 0 0 0 0 -2.6207 3.9274 2.5694 C 0 0 0 0 0 0 -1.7172 4.4871 1.6460 C 0 0 0 0 0 0 -0.8867 3.6506 0.8672 C 0 0 0 0 0 0 0.0974 4.2365 -0.1072 C 0 0 0 0 0 0 0.1895 5.4540 -0.2704 O 0 0 0 0 0 0 0.8616 3.3280 -0.7680 N 0 0 0 0 0 0 0.7682 1.9531 -0.6320 N 0 0 0 0 0 0 1.8640 3.7848 -1.7272 C 0 0 0 0 0 0 3.5782 -5.9850 -0.0551 O 0 0 0 0 0 0 2.2228 -8.8221 -1.2155 H 0 0 0 0 0 0 3.9268 -8.3963 -1.1452 H 0 0 0 0 0 0 3.0045 -8.5927 0.3448 H 0 0 0 0 0 0 1.1692 -6.8371 0.9312 H 0 0 0 0 0 0 0.4210 -6.9067 -0.6557 H 0 0 0 0 0 0 1.8496 -4.4411 -0.2468 H 0 0 0 0 0 0 -2.1511 -2.7206 -0.4053 H 0 0 0 0 0 0 -2.1507 -0.2342 -0.4565 H 0 0 0 0 0 0 1.9802 -0.2169 0.8381 H 0 0 0 0 0 0 1.9762 -2.6929 0.8918 H 0 0 0 0 0 0 -1.9356 0.6225 2.0876 H 0 0 0 0 0 0 -3.3812 2.1005 3.4355 H 0 0 0 0 0 0 -3.2528 4.5714 3.1642 H 0 0 0 0 0 0 -1.6563 5.5612 1.5365 H 0 0 0 0 0 0 2.5883 4.4392 -1.2402 H 0 0 0 0 0 0 2.4125 2.9549 -2.1747 H 0 0 0 0 0 0 1.3909 4.3461 -2.5342 H 0 0 0 0 0 0 3.6322 -6.2829 0.8414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00538061 > 2_S_26_4_1_3 > 18.3603 > 0.000111529 > 1 > 2_S_26_4_1_3 > 2_S_26_4_1_3 > ZINC00538061-401 $$$$ ZINC00538090 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.8666 7.9033 -0.3218 C 0 0 0 0 0 0 3.7508 7.1742 0.3975 C 0 0 0 0 0 0 2.4181 7.6171 0.2703 C 0 0 0 0 0 0 1.3808 6.9410 0.9418 C 0 0 0 0 0 0 1.6718 5.8214 1.7472 C 0 0 0 0 0 0 3.0040 5.3778 1.8737 C 0 0 0 0 0 0 4.0414 6.0535 1.2023 C 0 0 0 0 0 0 0.5588 5.0797 2.4544 C 0 0 0 0 0 0 0.2999 3.7962 1.8403 N 0 0 0 0 0 0 -0.6052 2.7994 2.1519 C 0 0 0 0 0 0 -1.4683 2.8714 3.1642 N 0 0 0 0 0 0 -2.1587 1.6694 3.0576 C 0 0 0 0 0 0 -1.7033 0.9438 2.0075 C 0 0 0 0 0 0 -0.6711 1.6669 1.4135 N 0 0 0 0 0 0 0.1426 1.3055 0.2598 C 0 0 0 0 0 0 -0.5072 1.7622 -1.0522 C 0 0 0 0 0 0 0.4117 1.5852 -2.1095 O 0 0 0 0 0 0 -2.2745 -0.3530 1.6482 C 0 0 0 0 0 0 -1.8984 -1.0087 0.6802 O 0 0 0 0 0 0 -3.2626 -0.7512 2.4709 N 0 0 0 0 0 0 -3.6859 -1.6411 2.2703 H 0 0 0 0 0 0 -3.7604 -0.0802 3.5427 C 0 0 0 0 0 0 -4.6725 -0.5795 4.1986 O 0 0 0 0 0 0 -3.2176 1.1408 3.8438 N 0 0 0 0 0 0 -3.7223 1.9087 4.9829 C 0 0 0 0 0 0 5.2712 8.6912 0.3138 H 0 0 0 0 0 0 5.6759 7.2195 -0.5795 H 0 0 0 0 0 0 4.5043 8.3574 -1.2445 H 0 0 0 0 0 0 2.1855 8.4764 -0.3423 H 0 0 0 0 0 0 0.3618 7.2841 0.8350 H 0 0 0 0 0 0 3.2319 4.5187 2.4884 H 0 0 0 0 0 0 5.0597 5.7080 1.3089 H 0 0 0 0 0 0 -0.3571 5.6722 2.4475 H 0 0 0 0 0 0 0.8281 4.9293 3.5008 H 0 0 0 0 0 0 0.8945 3.6234 1.0433 H 0 0 0 0 0 0 0.3096 0.2284 0.2536 H 0 0 0 0 0 0 1.1304 1.7535 0.3711 H 0 0 0 0 0 0 -1.4141 1.1878 -1.2485 H 0 0 0 0 0 0 -0.7899 2.8150 -1.0002 H 0 0 0 0 0 0 -0.0193 1.7768 -2.9302 H 0 0 0 0 0 0 -4.7841 2.1238 4.8569 H 0 0 0 0 0 0 -3.5985 1.3435 5.9075 H 0 0 0 0 0 0 -3.2048 2.8602 5.1058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 24 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00538090 > -48.1267 > 7.62685e-05 > 1 > ZINC00538090-402 $$$$ ZINC00538090 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.8202 8.0062 -0.2505 C 0 0 0 0 0 0 3.7165 7.2247 0.4328 C 0 0 0 0 0 0 2.3858 7.6873 0.3816 C 0 0 0 0 0 0 1.3601 6.9635 1.0199 C 0 0 0 0 0 0 1.6612 5.7749 1.7160 C 0 0 0 0 0 0 2.9926 5.3121 1.7667 C 0 0 0 0 0 0 4.0176 6.0362 1.1282 C 0 0 0 0 0 0 0.5632 4.9855 2.3883 C 0 0 0 0 0 0 0.3511 3.7124 1.7231 N 0 0 0 0 0 0 -0.5329 2.7675 2.0370 C 0 0 0 0 0 0 -2.1516 1.6641 3.0309 C 0 0 0 0 0 0 -1.7137 0.9242 1.9899 C 0 0 0 0 0 0 -0.6930 1.6040 1.3741 N 0 0 0 0 0 0 0.1248 1.2026 0.2159 C 0 0 0 0 0 0 -0.4301 1.7400 -1.1105 C 0 0 0 0 0 0 0.5406 1.5080 -2.1013 O 0 0 0 0 0 0 -2.3541 -0.3934 1.6996 C 0 0 0 0 0 0 -2.0205 -1.0919 0.7505 O 0 0 0 0 0 0 -3.3299 -0.7284 2.5627 N 0 0 0 0 0 0 -3.7819 -1.6159 2.4028 H 0 0 0 0 0 0 -3.7829 -0.0111 3.6193 C 0 0 0 0 0 0 -4.6861 -0.4533 4.3163 O 0 0 0 0 0 0 -3.2034 1.2037 3.8671 N 0 0 0 0 0 0 -3.6729 2.0085 5.0000 C 0 0 0 0 0 0 5.2496 8.7333 0.4392 H 0 0 0 0 0 0 5.6168 7.3428 -0.5890 H 0 0 0 0 0 0 4.4392 8.5422 -1.1203 H 0 0 0 0 0 0 2.1486 8.5997 -0.1474 H 0 0 0 0 0 0 0.3453 7.3302 0.9675 H 0 0 0 0 0 0 3.2367 4.4027 2.2966 H 0 0 0 0 0 0 5.0365 5.6778 1.1747 H 0 0 0 0 0 0 -0.3593 5.5685 2.3852 H 0 0 0 0 0 0 0.8431 4.8225 3.4305 H 0 0 0 0 0 0 0.9745 3.5869 0.9303 H 0 0 0 0 0 0 0.1973 0.1146 0.1882 H 0 0 0 0 0 0 1.1439 1.5597 0.3765 H 0 0 0 0 0 0 -1.3615 1.2376 -1.3772 H 0 0 0 0 0 0 -0.6296 2.8114 -1.0569 H 0 0 0 0 0 0 0.1998 1.7507 -2.9520 H 0 0 0 0 0 0 -4.7380 2.2277 4.8990 H 0 0 0 0 0 0 -3.5392 1.4639 5.9372 H 0 0 0 0 0 0 -3.1516 2.9599 5.0969 H 0 0 0 0 0 0 -1.4117 2.8171 3.0560 N 0 3 0 0 0 0 -1.4931 3.5803 3.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 13 1 0 0 0 10 43 2 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00538090 > -25.1806 > 0.000115206 > 1 > ZINC00538090-403 $$$$ ZINC00539173 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.8703 -1.8946 6.4093 C 0 0 0 0 0 0 0.5582 -1.3895 6.4759 C 0 0 0 0 0 0 0.0077 -0.7095 5.3724 C 0 0 0 0 0 0 0.7591 -0.5342 4.1908 C 0 0 0 0 0 0 2.0824 -1.0348 4.1343 C 0 0 0 0 0 0 2.6314 -1.7147 5.2389 C 0 0 0 0 0 0 0.1366 0.1761 3.1314 N 0 0 0 0 0 0 0.4449 0.2329 1.8250 C 0 0 0 0 0 0 1.3697 -0.3974 1.3146 O 0 0 0 0 0 0 -0.4679 1.1285 0.9388 C 0 0 0 0 0 0 -0.0077 1.0567 -0.5465 C 0 0 0 0 0 0 -0.7903 2.0086 -1.4740 C 0 0 0 0 0 0 -0.6952 3.4606 -0.9843 C 0 0 0 0 0 0 -1.1406 3.5813 0.4802 C 0 0 0 0 0 0 -0.3498 2.6162 1.3848 C 0 0 0 0 0 0 -1.8606 0.6449 0.9660 N 0 0 0 0 0 0 -2.7498 0.6559 1.9717 C 0 0 0 0 0 0 -2.4974 1.1058 3.0883 O 0 0 0 0 0 0 -4.1220 0.1494 1.6558 C 0 0 0 0 0 0 -5.2455 0.7164 2.2864 C 0 0 0 0 0 0 -6.5265 0.2098 1.9922 C 0 0 0 0 0 0 -6.6283 -0.8599 1.0801 C 0 0 0 0 0 0 -5.5588 -1.4229 0.4844 N 0 0 0 0 0 0 -4.3387 -0.9350 0.7807 C 0 0 0 0 0 0 -7.6439 0.7387 2.5749 O 0 0 0 0 0 0 2.2938 -2.4168 7.2552 H 0 0 0 0 0 0 -0.0271 -1.5232 7.3740 H 0 0 0 0 0 0 -1.0011 -0.3269 5.4390 H 0 0 0 0 0 0 2.6976 -0.9041 3.2568 H 0 0 0 0 0 0 3.6406 -2.0964 5.1860 H 0 0 0 0 0 0 -0.7289 0.6563 3.3642 H 0 0 0 0 0 0 -0.0862 0.0342 -0.9204 H 0 0 0 0 0 0 1.0528 1.3090 -0.6139 H 0 0 0 0 0 0 -0.3968 1.9378 -2.4889 H 0 0 0 0 0 0 -1.8367 1.7083 -1.5347 H 0 0 0 0 0 0 0.3328 3.8128 -1.0834 H 0 0 0 0 0 0 -1.3033 4.1099 -1.6157 H 0 0 0 0 0 0 -0.9998 4.6066 0.8240 H 0 0 0 0 0 0 -2.2092 3.3789 0.5610 H 0 0 0 0 0 0 0.7018 2.9092 1.3744 H 0 0 0 0 0 0 -0.6697 2.7510 2.4182 H 0 0 0 0 0 0 -2.1743 0.2710 0.0860 H 0 0 0 0 0 0 -5.1254 1.5339 2.9829 H 0 0 0 0 0 0 -7.5921 -1.2761 0.8256 H 0 0 0 0 0 0 -3.5105 -1.4263 0.2907 H 0 0 0 0 0 0 -7.4760 1.4263 3.2020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00539173 > -27.0949 > 0.00013843 > 1 > ZINC00539173-404 $$$$ ZINC00539938 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.7547 -3.7016 -0.0293 C 0 0 0 0 0 0 -1.2964 -3.5797 -0.0234 N 0 0 0 0 0 0 -0.7022 -2.2890 -0.0290 C 0 0 0 0 0 0 0.6497 -2.1955 -0.0247 C 0 0 0 0 0 0 1.5140 -3.3739 0.0028 C 0 0 0 0 0 0 2.7399 -3.3072 0.0431 O 0 0 0 0 0 0 0.8367 -4.5371 -0.0037 N 0 0 0 0 0 0 1.3856 -5.3796 0.0084 H 0 0 0 0 0 0 -0.5121 -4.7027 -0.0171 C 0 0 0 0 0 0 -0.9818 -5.8389 -0.0190 O 0 0 0 0 0 0 0.9769 -0.8415 -0.0413 N 0 0 0 0 0 0 -0.2251 -0.2195 -0.0291 C 0 0 0 0 0 0 -1.2845 -1.0268 -0.0255 N 0 0 0 0 0 0 -0.3088 1.1612 -0.0100 N 0 0 0 0 0 0 -1.4658 2.0379 0.0082 C 0 0 0 0 0 0 -1.0670 3.5190 0.0459 C 0 0 0 0 0 0 -2.2785 4.4301 0.0672 C 0 0 0 0 0 0 -2.8466 4.8824 -1.1425 C 0 0 0 0 0 0 -3.9743 5.7260 -1.1224 C 0 0 0 0 0 0 -4.5385 6.1197 0.1064 C 0 0 0 0 0 0 -3.9750 5.6685 1.3156 C 0 0 0 0 0 0 -2.8473 4.8249 1.2966 C 0 0 0 0 0 0 2.2982 -0.2277 -0.0523 C 0 0 0 0 0 0 2.8330 -0.0206 1.3703 C 0 0 0 0 0 0 3.9622 0.8256 1.3208 O 0 0 0 0 0 0 -3.0875 -4.2448 -0.9146 H 0 0 0 0 0 0 -3.0951 -4.2476 0.8513 H 0 0 0 0 0 0 -3.2535 -2.7322 -0.0300 H 0 0 0 0 0 0 0.5785 1.6406 -0.0210 H 0 0 0 0 0 0 -2.0746 1.8323 -0.8735 H 0 0 0 0 0 0 -2.0797 1.7893 0.8752 H 0 0 0 0 0 0 -0.4564 3.7247 0.9262 H 0 0 0 0 0 0 -0.4544 3.7685 -0.8216 H 0 0 0 0 0 0 -2.4224 4.5826 -2.0901 H 0 0 0 0 0 0 -4.4077 6.0701 -2.0503 H 0 0 0 0 0 0 -5.4041 6.7660 0.1213 H 0 0 0 0 0 0 -4.4090 5.9685 2.2584 H 0 0 0 0 0 0 -2.4237 4.4808 2.2292 H 0 0 0 0 0 0 2.9830 -0.8414 -0.6376 H 0 0 0 0 0 0 2.2378 0.7247 -0.5794 H 0 0 0 0 0 0 2.0763 0.4383 2.0088 H 0 0 0 0 0 0 3.1026 -0.9786 1.8182 H 0 0 0 0 0 0 4.3753 0.8404 2.1727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00539938 > -38.7692 > 0.00011927 > 1 > ZINC00539938-405 $$$$ ZINC00539938 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.8519 -3.4935 -0.0578 C 0 0 0 0 0 0 -1.3859 -3.4495 -0.0390 N 0 0 0 0 0 0 -0.6937 -2.2095 -0.0228 C 0 0 0 0 0 0 0.6558 -2.1642 -0.0098 C 0 0 0 0 0 0 1.4370 -3.4366 0.0049 C 0 0 0 0 0 0 2.6608 -3.4552 0.0510 O 0 0 0 0 0 0 0.6756 -4.5453 -0.0226 N 0 0 0 0 0 0 1.1680 -5.4256 -0.0210 H 0 0 0 0 0 0 -0.6773 -4.6202 -0.0456 C 0 0 0 0 0 0 -1.2285 -5.7124 -0.0679 O 0 0 0 0 0 0 1.0458 -0.8484 -0.0082 N 0 0 0 0 0 0 -0.0769 -0.1019 0.0004 C 0 0 0 0 0 0 -0.1170 1.2296 0.0258 N 0 0 0 0 0 0 -1.3212 2.0489 0.0319 C 0 0 0 0 0 0 -1.0019 3.5491 0.0672 C 0 0 0 0 0 0 -2.2717 4.3747 0.0760 C 0 0 0 0 0 0 -2.8617 4.7805 -1.1400 C 0 0 0 0 0 0 -4.0480 5.5396 -1.1313 C 0 0 0 0 0 0 -4.6484 5.8955 0.0916 C 0 0 0 0 0 0 -4.0614 5.4937 1.3068 C 0 0 0 0 0 0 -2.8752 4.7345 1.3000 C 0 0 0 0 0 0 2.4047 -0.2802 -0.0217 C 0 0 0 0 0 0 2.9267 0.0245 1.3896 C 0 0 0 0 0 0 4.0291 0.8882 1.2589 O 0 0 0 0 0 0 -3.2076 -4.0034 -0.9557 H 0 0 0 0 0 0 -3.2298 -4.0480 0.8039 H 0 0 0 0 0 0 -3.3119 -2.5063 -0.0379 H 0 0 0 0 0 0 0.7510 1.7574 0.0269 H 0 0 0 0 0 0 -1.9149 1.8295 -0.8573 H 0 0 0 0 0 0 -1.9320 1.7919 0.8991 H 0 0 0 0 0 0 -0.4128 3.7984 0.9515 H 0 0 0 0 0 0 -0.4002 3.8367 -0.7967 H 0 0 0 0 0 0 -2.4077 4.5193 -2.0853 H 0 0 0 0 0 0 -4.4961 5.8557 -2.0627 H 0 0 0 0 0 0 -5.5556 6.4831 0.0976 H 0 0 0 0 0 0 -4.5200 5.7747 2.2443 H 0 0 0 0 0 0 -2.4316 4.4379 2.2396 H 0 0 0 0 0 0 3.0774 -0.9636 -0.5417 H 0 0 0 0 0 0 2.3854 0.6274 -0.6280 H 0 0 0 0 0 0 2.1696 0.5177 2.0012 H 0 0 0 0 0 0 3.2248 -0.8924 1.9013 H 0 0 0 0 0 0 4.4693 0.9791 2.0939 H 0 0 0 0 0 0 -1.1479 -0.9170 -0.0141 N 0 3 0 0 0 0 -2.1093 -0.6035 -0.0185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 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 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00539938 > -15.5309 > 6.35098e-05 > 1 > ZINC00539938-406 $$$$ ZINC00542446 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.2123 10.7186 -3.2535 C 0 0 0 0 0 0 3.1554 10.9427 -1.8222 N 0 0 0 0 0 0 3.0053 12.1688 -1.1861 C 0 0 0 0 0 0 3.0038 11.9120 0.1630 C 0 0 0 0 0 0 3.1508 10.5446 0.3680 N 0 0 0 0 0 0 3.2369 10.0169 -0.8491 C 0 0 0 0 0 0 3.4331 8.3059 -1.1960 S 0 0 0 0 0 0 3.5494 7.7034 0.5143 C 0 0 0 0 0 0 3.7520 6.2057 0.5081 C 0 0 0 0 0 0 5.0126 5.7820 0.5194 N 0 0 0 0 0 0 5.0853 4.4717 0.4563 C 0 0 0 0 0 0 4.1102 3.5904 0.4121 N 0 0 0 0 0 0 2.9206 4.1739 0.4118 C 0 0 0 0 0 0 2.6491 5.4627 0.4592 N 0 0 0 0 0 0 1.7950 3.3857 0.3555 N 0 0 0 0 0 0 1.5561 2.0705 0.1830 C 0 0 0 0 0 0 2.3576 1.0750 0.7818 C 0 0 0 0 0 0 2.0586 -0.2876 0.5942 C 0 0 0 0 0 0 0.9555 -0.6848 -0.1854 C 0 0 0 0 0 0 0.1459 0.3150 -0.7781 C 0 0 0 0 0 0 0.4442 1.6786 -0.5904 C 0 0 0 0 0 0 0.7381 -2.0387 -0.3154 O 0 0 0 0 0 0 -0.3579 -2.4681 -1.1094 C 0 0 0 0 0 0 6.3437 3.9612 0.4547 N 0 0 0 0 0 0 2.3982 10.0581 -3.5541 H 0 0 0 0 0 0 3.1205 11.6628 -3.7901 H 0 0 0 0 0 0 4.1630 10.2524 -3.5143 H 0 0 0 0 0 0 2.9141 13.1000 -1.7256 H 0 0 0 0 0 0 2.9093 12.5972 0.9936 H 0 0 0 0 0 0 2.6388 7.9533 1.0598 H 0 0 0 0 0 0 4.3812 8.1910 1.0241 H 0 0 0 0 0 0 0.9831 3.9701 0.2547 H 0 0 0 0 0 0 3.2078 1.3455 1.3903 H 0 0 0 0 0 0 2.6835 -1.0380 1.0548 H 0 0 0 0 0 0 -0.7113 0.0632 -1.3823 H 0 0 0 0 0 0 -0.1889 2.4200 -1.0551 H 0 0 0 0 0 0 -0.2580 -2.1316 -2.1422 H 0 0 0 0 0 0 -0.3893 -3.5575 -1.1197 H 0 0 0 0 0 0 -1.3067 -2.1150 -0.7032 H 0 0 0 0 0 0 6.4377 2.9743 0.6248 H 0 0 0 0 0 0 7.0918 4.5823 0.7108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 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 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00542446 > -225.505 > 7.57694e-05 > 1 > ZINC00542446-407 $$$$ ZINC00543176 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3269 -2.2528 -0.0425 C 0 0 0 0 0 0 -1.2904 -0.7262 -0.0088 C 0 0 0 0 0 0 -2.5085 -0.0068 0.0114 C 0 0 0 0 0 0 -2.5061 1.3974 0.0427 C 0 0 0 0 0 0 -1.2883 2.0948 0.0538 C 0 0 0 0 0 0 -0.0624 1.4078 0.0340 C 0 0 0 0 0 0 -0.0522 -0.0255 0.0022 C 0 0 0 0 0 0 1.1341 -0.6932 -0.0168 N 0 0 0 0 0 0 2.2749 0.0303 -0.0054 C 0 0 0 0 0 0 2.2526 1.4372 0.0255 C 0 0 0 0 0 0 1.0861 2.1223 0.0457 N 0 0 0 0 0 0 3.5664 2.1767 0.0399 C 0 0 0 0 0 0 3.5779 3.4111 0.0953 O 0 0 0 0 0 0 4.7012 1.4206 -0.0040 N 0 0 0 0 0 0 4.7122 0.0528 -0.0138 C 0 0 0 0 0 0 5.7461 -0.6115 -0.0081 O 0 0 0 0 0 0 3.5321 -0.5906 -0.0215 N 0 0 0 0 0 0 3.5564 -1.5990 -0.0328 H 0 0 0 0 0 0 6.0037 2.1241 -0.0163 C 0 0 0 0 0 0 6.5334 2.3769 1.4070 C 0 0 0 0 0 0 7.8663 3.0968 1.3883 C 0 0 0 0 0 0 9.0685 2.3600 1.3526 C 0 0 0 0 0 0 10.3073 3.0300 1.3291 C 0 0 0 0 0 0 10.3476 4.4378 1.3395 C 0 0 0 0 0 0 9.1484 5.1758 1.3717 C 0 0 0 0 0 0 7.9092 4.5066 1.3951 C 0 0 0 0 0 0 -3.6841 -0.6478 0.0012 N 0 0 0 0 0 0 -1.8526 -2.6321 0.8338 H 0 0 0 0 0 0 -1.8532 -2.5930 -0.9342 H 0 0 0 0 0 0 -0.3394 -2.7119 -0.0528 H 0 0 0 0 0 0 -3.4332 1.9529 0.0584 H 0 0 0 0 0 0 -1.2855 3.1737 0.0778 H 0 0 0 0 0 0 6.7469 1.5623 -0.5859 H 0 0 0 0 0 0 5.9310 3.0735 -0.5508 H 0 0 0 0 0 0 5.8207 2.9722 1.9800 H 0 0 0 0 0 0 6.6500 1.4345 1.9444 H 0 0 0 0 0 0 9.0443 1.2795 1.3399 H 0 0 0 0 0 0 11.2266 2.4633 1.3018 H 0 0 0 0 0 0 11.2979 4.9515 1.3209 H 0 0 0 0 0 0 9.1783 6.2557 1.3769 H 0 0 0 0 0 0 6.9924 5.0788 1.4152 H 0 0 0 0 0 0 -3.7329 -1.6558 -0.0258 H 0 0 0 0 0 0 -4.5666 -0.1570 0.0101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00543176 > 18.477 > 8.37823e-05 > 1 > ZINC00543176-408 $$$$ ZINC00544452 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.1386 0.9524 -0.1310 C 0 0 0 0 0 0 -0.9859 1.4962 0.8702 O 0 0 0 0 0 0 -0.9385 2.8530 1.0954 C 0 0 0 0 0 0 -0.0926 3.7504 0.3961 C 0 0 0 0 0 0 -0.1050 5.1305 0.6887 C 0 0 0 0 0 0 -0.9589 5.6523 1.6837 C 0 0 0 0 0 0 -1.8089 4.7314 2.3827 C 0 0 0 0 0 0 -1.7960 3.3573 2.0910 C 0 0 0 0 0 0 -2.5395 5.4867 3.2972 N 0 0 0 0 0 0 -3.2384 5.1718 3.9556 H 0 0 0 0 0 0 -2.1797 6.8154 3.1905 C 0 0 0 0 0 0 -1.2408 6.9385 2.2386 C 0 0 0 0 0 0 -0.7325 8.2227 1.9719 N 0 0 0 0 0 0 -0.0290 8.3434 1.2585 H 0 0 0 0 0 0 -1.1620 9.3199 2.6453 C 0 0 0 0 0 0 -0.6625 10.4104 2.3722 O 0 0 0 0 0 0 -2.1309 9.1582 3.6269 N 0 0 0 0 0 0 -2.6936 7.9499 3.9566 C 0 0 0 0 0 0 -3.5473 7.7678 4.8298 O 0 0 0 0 0 0 -2.6364 10.2779 4.2505 N 0 0 0 0 0 0 -1.9804 10.7950 5.2346 C 0 0 0 0 0 0 -2.4533 11.9860 5.9561 C 0 0 0 0 0 0 -3.6644 12.6294 5.6273 C 0 0 0 0 0 0 -4.0513 13.7612 6.3619 C 0 0 0 0 0 0 -3.3195 14.2669 7.3721 N 0 0 0 0 0 0 -2.1638 13.6542 7.6864 C 0 0 0 0 0 0 -1.6890 12.5162 7.0133 C 0 0 0 0 0 0 -0.2953 -0.1246 -0.1886 H 0 0 0 0 0 0 0.9134 1.1205 0.1033 H 0 0 0 0 0 0 -0.3628 1.3712 -1.1129 H 0 0 0 0 0 0 0.5792 3.4030 -0.3744 H 0 0 0 0 0 0 0.5448 5.7995 0.1464 H 0 0 0 0 0 0 -2.4417 2.6779 2.6256 H 0 0 0 0 0 0 -1.0387 10.3464 5.5550 H 0 0 0 0 0 0 -4.2928 12.2675 4.8262 H 0 0 0 0 0 0 -4.9736 14.2743 6.1327 H 0 0 0 0 0 0 -1.5991 14.0839 8.5006 H 0 0 0 0 0 0 -0.7523 12.0689 7.3116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC00544452 > -19.2717 > 6.93421e-05 > 1 > ZINC00544452-409 $$$$ ZINC00545519 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.6656 0.3010 -0.0385 C 0 0 0 0 0 0 -3.6541 1.4482 -0.0611 C 0 0 0 0 0 0 -2.3488 0.8930 -0.0019 O 0 0 0 0 0 0 -1.2708 1.7517 -0.0134 C 0 0 0 0 0 0 -1.3748 3.1631 -0.0763 C 0 0 0 0 0 0 -0.2148 3.9605 -0.0833 C 0 0 0 0 0 0 1.0568 3.3600 -0.0306 C 0 0 0 0 0 0 1.1811 1.9560 0.0278 C 0 0 0 0 0 0 0.0099 1.1670 0.0395 C 0 0 0 0 0 0 2.5024 1.3170 0.0608 C 0 0 0 0 0 0 3.7191 1.7073 -0.5912 C 0 0 0 0 0 0 4.5872 0.7466 -0.1880 C 0 0 0 0 0 0 3.9597 -0.1511 0.6248 N 0 0 0 0 0 0 4.3695 -0.9658 1.0601 H 0 0 0 0 0 0 2.6647 0.1980 0.7785 N 0 0 0 0 0 0 5.8871 0.7082 -0.5675 O 0 0 0 0 0 0 6.3445 1.6661 -1.4481 C 0 0 0 0 0 0 5.5485 2.6619 -1.9243 C 0 0 0 0 0 0 4.0870 2.8429 -1.5103 C 0 0 1 0 0 0 4.0371 3.7887 -0.9712 H 0 0 0 0 0 0 3.1539 2.9459 -2.6965 C 0 0 0 0 0 0 2.7151 4.1362 -3.3468 C 0 0 0 0 0 0 1.8895 3.7495 -4.3637 C 0 0 0 0 0 0 1.7790 2.3970 -4.4007 O 0 0 0 0 0 0 2.5501 1.9264 -3.3845 C 0 0 0 0 0 0 6.0591 3.6452 -2.8272 C 0 0 0 0 0 0 6.5136 4.4437 -3.5336 N 0 0 0 0 0 0 7.6773 1.4744 -1.7702 N 0 0 0 0 0 0 -5.6870 0.6789 -0.0821 H 0 0 0 0 0 0 -4.5167 -0.3657 -0.8880 H 0 0 0 0 0 0 -4.5637 -0.2895 0.8722 H 0 0 0 0 0 0 -3.8269 2.1065 0.7917 H 0 0 0 0 0 0 -3.7796 2.0299 -0.9756 H 0 0 0 0 0 0 -2.3322 3.6586 -0.1189 H 0 0 0 0 0 0 -0.3013 5.0361 -0.1294 H 0 0 0 0 0 0 1.9364 3.9840 -0.0305 H 0 0 0 0 0 0 0.0950 0.0910 0.0855 H 0 0 0 0 0 0 2.9731 5.1570 -3.1039 H 0 0 0 0 0 0 1.3272 4.2792 -5.1195 H 0 0 0 0 0 0 2.5574 0.8505 -3.2798 H 0 0 0 0 0 0 8.2004 0.6943 -1.3958 H 0 0 0 0 0 0 8.1800 2.0570 -2.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 15 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00545519 > 19_R_11_18_21_20 > 45.3453 > 7.88745e-05 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00545519-410 $$$$ ZINC00545519 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.6585 0.2724 0.0090 C 0 0 0 0 0 0 -3.6684 1.4379 -0.0240 C 0 0 0 0 0 0 -2.3525 0.9078 0.0436 O 0 0 0 0 0 0 -1.2908 1.7851 0.0061 C 0 0 0 0 0 0 -1.4198 3.1940 -0.0582 C 0 0 0 0 0 0 -0.2726 4.0086 -0.0936 C 0 0 0 0 0 0 1.0084 3.4273 -0.0638 C 0 0 0 0 0 0 1.1589 2.0265 -0.0012 C 0 0 0 0 0 0 -0.0002 1.2206 0.0346 C 0 0 0 0 0 0 2.4870 1.4207 0.0301 C 0 0 0 0 0 0 3.6703 1.7544 -0.5739 C 0 0 0 0 0 0 4.5672 0.7608 -0.1211 C 0 0 0 0 0 0 4.0276 -0.1287 0.6925 N 0 0 0 0 0 0 2.0669 -0.1926 1.3522 H 0 0 0 0 0 0 2.7458 0.2880 0.7772 N 0 0 0 0 0 0 5.8874 0.6730 -0.4708 O 0 0 0 0 0 0 6.3390 1.5886 -1.4012 C 0 0 0 0 0 0 5.5605 2.5821 -1.9192 C 0 0 0 0 0 0 4.1057 2.8456 -1.5119 C 0 0 1 0 0 0 4.1034 3.8030 -0.9909 H 0 0 0 0 0 0 3.1757 2.9721 -2.6977 C 0 0 0 0 0 0 2.6739 4.1726 -3.2796 C 0 0 0 0 0 0 1.8764 3.8010 -4.3243 C 0 0 0 0 0 0 1.8420 2.4487 -4.4414 O 0 0 0 0 0 0 2.6360 1.9628 -3.4502 C 0 0 0 0 0 0 6.0943 3.4997 -2.8765 C 0 0 0 0 0 0 6.5653 4.2464 -3.6277 N 0 0 0 0 0 0 7.6644 1.3584 -1.7341 N 0 0 0 0 0 0 -5.6865 0.6312 -0.0411 H 0 0 0 0 0 0 -4.4962 -0.4004 -0.8334 H 0 0 0 0 0 0 -4.5489 -0.3066 0.9261 H 0 0 0 0 0 0 -3.8555 2.1019 0.8213 H 0 0 0 0 0 0 -3.8032 2.0076 -0.9448 H 0 0 0 0 0 0 -2.3859 3.6744 -0.0828 H 0 0 0 0 0 0 -0.3756 5.0827 -0.1441 H 0 0 0 0 0 0 1.8800 4.0636 -0.0883 H 0 0 0 0 0 0 0.0907 0.1452 0.0675 H 0 0 0 0 0 0 2.8736 5.1897 -2.9748 H 0 0 0 0 0 0 1.2898 4.3422 -5.0530 H 0 0 0 0 0 0 2.7086 0.8849 -3.4101 H 0 0 0 0 0 0 8.1695 0.5812 -1.3286 H 0 0 0 0 0 0 8.1710 1.8935 -2.4282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00545519 > 19_R_11_18_21_20 > 47.1061 > 8.2415e-05 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00545519-411 $$$$ ZINC00545520 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.4715 -5.8637 2.4804 C 0 0 0 0 0 0 3.0697 -4.6484 3.3177 C 0 0 0 0 0 0 3.5970 -3.4854 2.6969 O 0 0 0 0 0 0 3.3426 -2.2625 3.2790 C 0 0 0 0 0 0 2.6001 -2.0820 4.4720 C 0 0 0 0 0 0 2.3902 -0.7887 4.9877 C 0 0 0 0 0 0 2.9111 0.3333 4.3162 C 0 0 0 0 0 0 3.6482 0.1722 3.1241 C 0 0 0 0 0 0 3.8638 -1.1296 2.6250 C 0 0 0 0 0 0 4.1680 1.3414 2.4071 C 0 0 0 0 0 0 4.2626 1.5707 0.9950 C 0 0 0 0 0 0 4.8263 2.8023 0.9369 C 0 0 0 0 0 0 5.0449 3.2850 2.1941 N 0 0 0 0 0 0 5.4492 4.1783 2.4387 H 0 0 0 0 0 0 4.6326 2.3825 3.1103 N 0 0 0 0 0 0 5.1106 3.4380 -0.2252 O 0 0 0 0 0 0 4.7978 2.8096 -1.4126 C 0 0 0 0 0 0 4.2151 1.5805 -1.4591 C 0 0 0 0 0 0 3.8704 0.7628 -0.2132 C 0 0 2 0 0 0 4.4631 -0.1501 -0.2685 H 0 0 0 0 0 0 2.4123 0.3698 -0.1589 C 0 0 0 0 0 0 1.8691 -0.9479 -0.1606 C 0 0 0 0 0 0 0.5117 -0.8149 -0.0944 C 0 0 0 0 0 0 0.1617 0.4966 -0.0530 O 0 0 0 0 0 0 1.3250 1.1998 -0.0898 C 0 0 0 0 0 0 3.9181 0.9517 -2.7078 C 0 0 0 0 0 0 3.7159 0.4699 -3.7421 N 0 0 0 0 0 0 5.1441 3.5801 -2.5096 N 0 0 0 0 0 0 3.0881 -6.7848 2.9193 H 0 0 0 0 0 0 3.0787 -5.7854 1.4665 H 0 0 0 0 0 0 4.5563 -5.9492 2.4139 H 0 0 0 0 0 0 3.4650 -4.7524 4.3293 H 0 0 0 0 0 0 1.9819 -4.5883 3.3783 H 0 0 0 0 0 0 2.1822 -2.9176 5.0115 H 0 0 0 0 0 0 1.8252 -0.6552 5.8984 H 0 0 0 0 0 0 2.7425 1.3251 4.7113 H 0 0 0 0 0 0 4.4380 -1.2709 1.7236 H 0 0 0 0 0 0 2.4061 -1.8852 -0.1958 H 0 0 0 0 0 0 -0.3115 -1.5144 -0.0660 H 0 0 0 0 0 0 1.2086 2.2736 -0.0532 H 0 0 0 0 0 0 4.9810 3.2908 -3.4664 H 0 0 0 0 0 0 5.5688 4.4909 -2.3990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 15 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 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00545520 > 19_S_11_18_21_20 > 44.3897 > 8.43386e-05 > 1 > 19_S_11_18_21_20 > 19_S_11_18_21_20 > ZINC00545520-412 $$$$ ZINC00545520 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.4236 -5.9191 2.5868 C 0 0 0 0 0 0 3.0331 -4.6819 3.3971 C 0 0 0 0 0 0 3.5764 -3.5383 2.7542 O 0 0 0 0 0 0 3.3274 -2.2992 3.3031 C 0 0 0 0 0 0 2.5907 -2.0842 4.4935 C 0 0 0 0 0 0 2.3849 -0.7766 4.9725 C 0 0 0 0 0 0 2.9083 0.3253 4.2702 C 0 0 0 0 0 0 3.6437 0.1306 3.0818 C 0 0 0 0 0 0 3.8491 -1.1853 2.6172 C 0 0 0 0 0 0 4.1808 1.2666 2.3409 C 0 0 0 0 0 0 4.2820 1.5242 1.0003 C 0 0 0 0 0 0 4.9030 2.7919 0.9506 C 0 0 0 0 0 0 5.1789 3.3086 2.1350 N 0 0 0 0 0 0 4.8161 2.4567 3.9863 H 0 0 0 0 0 0 4.7287 2.3591 2.9840 N 0 0 0 0 0 0 5.2065 3.4748 -0.1959 O 0 0 0 0 0 0 4.8114 2.8885 -1.3830 C 0 0 0 0 0 0 4.1911 1.6752 -1.4546 C 0 0 0 0 0 0 3.8839 0.7841 -0.2449 C 0 0 2 0 0 0 4.4948 -0.1116 -0.3584 H 0 0 0 0 0 0 2.4377 0.3492 -0.1825 C 0 0 0 0 0 0 1.9259 -0.9777 -0.2766 C 0 0 0 0 0 0 0.5683 -0.8854 -0.1606 C 0 0 0 0 0 0 0.1894 0.4087 0.0001 O 0 0 0 0 0 0 1.3341 1.1428 -0.0152 C 0 0 0 0 0 0 3.8150 1.1244 -2.7189 C 0 0 0 0 0 0 3.5475 0.7008 -3.7641 N 0 0 0 0 0 0 5.1204 3.6910 -2.4698 N 0 0 0 0 0 0 3.0278 -6.8264 3.0430 H 0 0 0 0 0 0 3.0354 -5.8575 1.5700 H 0 0 0 0 0 0 4.5075 -6.0190 2.5260 H 0 0 0 0 0 0 3.4235 -4.7697 4.4122 H 0 0 0 0 0 0 1.9458 -4.6081 3.4523 H 0 0 0 0 0 0 2.1708 -2.9043 5.0557 H 0 0 0 0 0 0 1.8162 -0.6184 5.8774 H 0 0 0 0 0 0 2.7246 1.3240 4.6386 H 0 0 0 0 0 0 4.4140 -1.3498 1.7127 H 0 0 0 0 0 0 2.4832 -1.8942 -0.4077 H 0 0 0 0 0 0 -0.2375 -1.6054 -0.1687 H 0 0 0 0 0 0 1.1954 2.2074 0.1107 H 0 0 0 0 0 0 4.8969 3.4512 -3.4275 H 0 0 0 0 0 0 5.5699 4.5876 -2.3376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00545520 > 19_S_11_18_21_20 > 46.878 > 8.78613e-05 > 1 > 19_S_11_18_21_20 > 19_S_11_18_21_20 > ZINC00545520-413 $$$$ ZINC00545600 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0293 3.5772 9.5038 C 0 0 0 0 0 0 -2.4045 2.7356 8.3995 C 0 0 0 0 0 0 -1.8247 1.6945 8.6945 O 0 0 0 0 0 0 -2.5249 3.2233 7.1528 N 0 0 0 0 0 0 -2.0622 2.6719 5.9265 C 0 0 0 0 0 0 -1.7766 1.2978 5.7446 C 0 0 0 0 0 0 -1.3441 0.8208 4.4919 C 0 0 0 0 0 0 -1.1836 1.7027 3.4027 C 0 0 0 0 0 0 -1.4945 3.0707 3.5769 C 0 0 0 0 0 0 -1.9305 3.5485 4.8286 C 0 0 0 0 0 0 -0.7331 1.1707 2.0733 C 0 0 0 0 0 0 -1.0303 0.0376 1.7005 O 0 0 0 0 0 0 0.0519 1.9872 1.3606 N 0 0 0 0 0 0 0.6481 1.6423 0.0717 C 0 0 0 0 0 0 -0.3800 1.6567 -1.0734 C 0 0 0 0 0 0 0.2308 1.2780 -2.3827 C 0 0 0 0 0 0 0.1462 0.0222 -2.8576 N 0 0 0 0 0 0 -0.3274 -0.7377 -2.3948 H 0 0 0 0 0 0 0.8238 -0.0007 -4.0637 C 0 0 0 0 0 0 1.0838 -0.9945 -5.0233 C 0 0 0 0 0 0 1.8328 -0.6557 -6.1685 C 0 0 0 0 0 0 2.3104 0.6615 -6.3401 C 0 0 0 0 0 0 2.0435 1.6510 -5.3687 C 0 0 0 0 0 0 1.2961 1.3365 -4.2155 C 0 0 0 0 0 0 0.9181 2.1280 -3.1430 N 0 0 0 0 0 0 -4.0957 3.7149 9.3255 H 0 0 0 0 0 0 -2.9084 3.0844 10.4691 H 0 0 0 0 0 0 -2.5492 4.5540 9.5597 H 0 0 0 0 0 0 -2.9649 4.1261 7.0852 H 0 0 0 0 0 0 -1.8923 0.5869 6.5495 H 0 0 0 0 0 0 -1.1338 -0.2325 4.3669 H 0 0 0 0 0 0 -1.4151 3.7619 2.7508 H 0 0 0 0 0 0 -2.1612 4.5983 4.9363 H 0 0 0 0 0 0 0.2945 2.8730 1.7756 H 0 0 0 0 0 0 1.1161 0.6582 0.1388 H 0 0 0 0 0 0 1.4490 2.3497 -0.1467 H 0 0 0 0 0 0 -1.2059 0.9769 -0.8606 H 0 0 0 0 0 0 -0.8165 2.6512 -1.1732 H 0 0 0 0 0 0 0.7178 -2.0007 -4.8891 H 0 0 0 0 0 0 2.0435 -1.4061 -6.9190 H 0 0 0 0 0 0 2.8845 0.9150 -7.2208 H 0 0 0 0 0 0 2.4059 2.6589 -5.4939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 M END > ZINC00545600 > -12.3968 > 7.44147e-05 > 1 > ZINC00545600-414 $$$$ ZINC00545600 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.1875 4.2093 8.7011 C 0 0 0 0 0 0 -0.8572 3.8915 7.2494 C 0 0 0 0 0 0 -0.0422 4.5873 6.6496 O 0 0 0 0 0 0 -1.5175 2.8537 6.7073 N 0 0 0 0 0 0 -1.4067 2.3307 5.3905 C 0 0 0 0 0 0 -0.2284 2.4369 4.6148 C 0 0 0 0 0 0 -0.1755 1.8855 3.3207 C 0 0 0 0 0 0 -1.2962 1.2240 2.7761 C 0 0 0 0 0 0 -2.4623 1.0865 3.5640 C 0 0 0 0 0 0 -2.5138 1.6342 4.8616 C 0 0 0 0 0 0 -1.2193 0.6494 1.3941 C 0 0 0 0 0 0 -0.1635 0.2198 0.9273 O 0 0 0 0 0 0 -2.3381 0.7296 0.6656 N 0 0 0 0 0 0 -2.5167 0.2159 -0.6942 C 0 0 0 0 0 0 -2.1552 1.2371 -1.8025 C 0 0 0 0 0 0 -0.7422 1.1521 -2.3158 C 0 0 0 0 0 0 -0.3276 1.4883 -3.5731 N 0 0 0 0 0 0 -0.9409 1.8193 -4.3075 H 0 0 0 0 0 0 1.0518 1.3109 -3.6785 C 0 0 0 0 0 0 1.9308 1.5074 -4.7399 C 0 0 0 0 0 0 3.2930 1.2276 -4.4919 C 0 0 0 0 0 0 3.7341 0.7734 -3.2305 C 0 0 0 0 0 0 2.8317 0.5789 -2.1621 C 0 0 0 0 0 0 1.4939 0.8570 -2.4205 C 0 0 0 0 0 0 -0.9915 3.3471 9.3385 H 0 0 0 0 0 0 -0.5740 5.0381 9.0562 H 0 0 0 0 0 0 -2.2342 4.4954 8.8035 H 0 0 0 0 0 0 -2.2189 2.4324 7.2948 H 0 0 0 0 0 0 0.6506 2.9335 5.0005 H 0 0 0 0 0 0 0.7356 1.9784 2.7469 H 0 0 0 0 0 0 -3.3233 0.5513 3.1908 H 0 0 0 0 0 0 -3.4158 1.5204 5.4460 H 0 0 0 0 0 0 -3.1388 1.1362 1.1300 H 0 0 0 0 0 0 -3.5798 -0.0144 -0.7775 H 0 0 0 0 0 0 -2.0023 -0.7368 -0.8383 H 0 0 0 0 0 0 -2.8207 1.0654 -2.6499 H 0 0 0 0 0 0 -2.3574 2.2561 -1.4686 H 0 0 0 0 0 0 1.6114 1.8563 -5.7123 H 0 0 0 0 0 0 4.0194 1.3645 -5.2845 H 0 0 0 0 0 0 4.7882 0.5712 -3.0805 H 0 0 0 0 0 0 3.1783 0.2318 -1.1976 H 0 0 0 0 0 0 0.3644 0.7805 -1.6147 N 0 3 0 0 0 0 0.3331 0.4989 -0.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 42 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC00545600 > 19.39 > 0.000121626 > 1 > ZINC00545600-415 $$$$ ZINC00545788 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.5586 6.5554 -0.0753 C 0 0 0 0 0 0 -5.1657 6.3331 -0.2412 O 0 0 0 0 0 0 -4.6720 5.0733 0.0112 C 0 0 0 0 0 0 -5.4667 3.9730 0.4230 C 0 0 0 0 0 0 -4.8776 2.7160 0.6593 C 0 0 0 0 0 0 -3.4937 2.5574 0.4845 C 0 0 0 0 0 0 -2.6629 3.6510 0.0692 C 0 0 0 0 0 0 -3.2837 4.8976 -0.1598 C 0 0 0 0 0 0 -1.3363 3.1251 -0.0008 C 0 0 0 0 0 0 -1.3551 1.8270 0.3412 C 0 0 0 0 0 0 -2.6524 1.4596 0.6391 N 0 0 0 0 0 0 -2.8890 0.5199 0.9252 H 0 0 0 0 0 0 -0.1553 0.9921 0.3709 C 0 0 0 0 0 0 -0.2427 -0.2001 0.6804 O 0 0 0 0 0 0 0.9987 1.6441 0.0126 N 0 0 0 0 0 0 1.0527 2.9864 -0.3404 C 0 0 0 0 0 0 2.0962 3.5498 -0.6676 O 0 0 0 0 0 0 -0.1006 3.7017 -0.3454 N 0 0 0 0 0 0 -0.0596 4.6772 -0.6020 H 0 0 0 0 0 0 2.1751 0.9327 0.1067 N 0 0 0 0 0 0 2.7127 0.4663 -0.9702 C 0 0 0 0 0 0 3.9631 -0.3076 -0.9539 C 0 0 0 0 0 0 4.6446 -0.6050 0.2444 C 0 0 0 0 0 0 5.8325 -1.3502 0.1811 C 0 0 0 0 0 0 6.3574 -1.7993 -0.9741 N 0 0 0 0 0 0 5.7084 -1.5156 -2.1180 C 0 0 0 0 0 0 4.5136 -0.7781 -2.1616 C 0 0 0 0 0 0 -7.1451 5.9295 -0.7493 H 0 0 0 0 0 0 -6.8716 6.3731 0.9536 H 0 0 0 0 0 0 -6.7870 7.5950 -0.3095 H 0 0 0 0 0 0 -6.5326 4.0696 0.5644 H 0 0 0 0 0 0 -5.4891 1.8836 0.9726 H 0 0 0 0 0 0 -2.6831 5.7371 -0.4724 H 0 0 0 0 0 0 2.2368 0.6443 -1.9360 H 0 0 0 0 0 0 4.2696 -0.2709 1.2012 H 0 0 0 0 0 0 6.3757 -1.5930 1.0824 H 0 0 0 0 0 0 6.1549 -1.8887 -3.0279 H 0 0 0 0 0 0 4.0392 -0.5818 -3.1118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 M END > ZINC00545788 > -20.7271 > 6.92076e-05 > 1 > ZINC00545788-416 $$$$ ZINC00545944 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -6.7342 6.1914 0.2717 C 0 0 0 0 0 0 -5.8363 5.0983 0.3974 O 0 0 0 0 0 0 -4.5027 5.3167 0.1353 C 0 0 0 0 0 0 -3.9599 6.5701 -0.2470 C 0 0 0 0 0 0 -2.5805 6.7044 -0.4960 C 0 0 0 0 0 0 -1.7422 5.5862 -0.3633 C 0 0 0 0 0 0 -2.2608 4.3050 0.0214 C 0 0 0 0 0 0 -3.6474 4.2034 0.2640 C 0 0 0 0 0 0 -1.1358 3.4248 0.0525 C 0 0 0 0 0 0 -0.0294 4.1071 -0.2830 C 0 0 0 0 0 0 -0.3715 5.4201 -0.5391 N 0 0 0 0 0 0 0.3166 6.1067 -0.8145 H 0 0 0 0 0 0 1.2973 3.4957 -0.3464 C 0 0 0 0 0 0 2.2770 4.1845 -0.6482 O 0 0 0 0 0 0 1.3220 2.1605 -0.0272 N 0 0 0 0 0 0 0.1955 1.4247 0.3174 C 0 0 0 0 0 0 0.2383 0.2300 0.6081 O 0 0 0 0 0 0 -1.0045 2.0578 0.3556 N 0 0 0 0 0 0 -1.8220 1.5212 0.6056 H 0 0 0 0 0 0 2.5275 1.5084 -0.1519 N 0 0 0 0 0 0 3.2209 1.2746 0.9098 C 0 0 0 0 0 0 4.5187 0.5909 0.8636 C 0 0 0 0 0 0 5.2211 0.3385 2.0578 C 0 0 0 0 0 0 6.4633 -0.3171 1.9966 C 0 0 0 0 0 0 6.9594 -0.6986 0.7389 C 0 0 0 0 0 0 6.3003 -0.4646 -0.4105 N 0 0 0 0 0 0 5.1080 0.1643 -0.3466 C 0 0 0 0 0 0 -6.7465 6.5821 -0.7467 H 0 0 0 0 0 0 -7.7440 5.8560 0.5076 H 0 0 0 0 0 0 -6.4835 6.9949 0.9655 H 0 0 0 0 0 0 -4.5837 7.4445 -0.3560 H 0 0 0 0 0 0 -2.1750 7.6614 -0.7869 H 0 0 0 0 0 0 -4.0642 3.2519 0.5542 H 0 0 0 0 0 0 2.8434 1.5877 1.8850 H 0 0 0 0 0 0 4.8182 0.6408 3.0138 H 0 0 0 0 0 0 7.0272 -0.5262 2.8936 H 0 0 0 0 0 0 7.9101 -1.2043 0.6541 H 0 0 0 0 0 0 4.6202 0.3277 -1.2967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 25 26 2 0 0 0 25 37 1 0 0 0 26 27 1 0 0 0 27 38 1 0 0 0 M END > ZINC00545944 > -14.308 > 8.45607e-05 > 1 > ZINC00545944-417 $$$$ ZINC00546362 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.1839 1.0647 -1.1897 C 0 0 0 0 0 0 -0.7506 -0.3409 -0.7708 C 0 0 0 0 0 0 -1.6376 -0.7982 0.2397 O 0 0 0 0 0 0 -1.4336 -2.0565 0.7679 C 0 0 0 0 0 0 -0.3938 -2.9369 0.3782 C 0 0 0 0 0 0 -0.2726 -4.2136 0.9693 C 0 0 0 0 0 0 -1.1828 -4.6020 1.9789 C 0 0 0 0 0 0 -2.2178 -3.7337 2.3713 C 0 0 0 0 0 0 -2.3381 -2.4722 1.7634 C 0 0 0 0 0 0 -3.3348 -1.6241 2.1320 O 0 0 0 0 0 0 0.8246 -5.0994 0.5349 C 0 0 0 0 0 0 0.7178 -6.3461 0.2238 N 0 0 0 0 0 0 -0.5069 -6.9322 0.1826 N 0 0 0 0 0 0 -0.7287 -8.2238 -0.0951 C 0 0 0 0 0 0 0.1596 -9.0541 -0.2825 O 0 0 0 0 0 0 -2.1742 -8.6387 -0.0603 C 0 0 0 0 0 0 -3.2086 -7.7539 -0.4622 C 0 0 0 0 0 0 -4.5613 -8.1612 -0.4297 C 0 0 0 0 0 0 -4.9064 -9.4621 -0.0119 C 0 0 0 0 0 0 -3.8527 -10.3464 0.3699 C 0 0 0 0 0 0 -2.5059 -9.9500 0.3463 C 0 0 0 0 0 0 -4.5057 -11.5185 0.7082 N 0 0 0 0 0 0 -4.1081 -12.3883 1.0237 H 0 0 0 0 0 0 -5.8161 -11.2873 0.5260 C 0 0 0 0 0 0 -6.1449 -10.0728 0.0954 N 0 0 0 0 0 0 -0.5296 1.4595 -1.9672 H 0 0 0 0 0 0 -2.2020 1.0602 -1.5797 H 0 0 0 0 0 0 -1.1514 1.7523 -0.3443 H 0 0 0 0 0 0 -0.7806 -1.0065 -1.6350 H 0 0 0 0 0 0 0.2736 -0.3121 -0.3952 H 0 0 0 0 0 0 0.3171 -2.6537 -0.3830 H 0 0 0 0 0 0 -1.0849 -5.5615 2.4678 H 0 0 0 0 0 0 -2.9154 -4.0296 3.1418 H 0 0 0 0 0 0 -3.2572 -0.8252 1.6272 H 0 0 0 0 0 0 1.8149 -4.6486 0.4589 H 0 0 0 0 0 0 -1.2955 -6.3376 0.3828 H 0 0 0 0 0 0 -2.9768 -6.7590 -0.8155 H 0 0 0 0 0 0 -5.3504 -7.4913 -0.7343 H 0 0 0 0 0 0 -1.7179 -10.6338 0.6280 H 0 0 0 0 0 0 -6.5675 -12.0420 0.7158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 M END > ZINC00546362 > 5.03665 > 6.05642e-05 > 1 > ZINC00546362-418 $$$$ ZINC00546362 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.2466 1.0180 -1.2266 C 0 0 0 0 0 0 -0.7908 -0.3794 -0.8037 C 0 0 0 0 0 0 -1.6939 -0.8646 0.1798 O 0 0 0 0 0 0 -1.4404 -2.0940 0.7512 C 0 0 0 0 0 0 -0.3945 -2.9663 0.3595 C 0 0 0 0 0 0 -0.2264 -4.2156 0.9957 C 0 0 0 0 0 0 -1.0862 -4.5796 2.0569 C 0 0 0 0 0 0 -2.1283 -3.7203 2.4490 C 0 0 0 0 0 0 -2.3037 -2.4915 1.7900 C 0 0 0 0 0 0 -3.3166 -1.6610 2.1525 O 0 0 0 0 0 0 0.8529 -5.1138 0.5454 C 0 0 0 0 0 0 0.7111 -6.3574 0.2325 N 0 0 0 0 0 0 -0.5277 -6.9142 0.2174 N 0 0 0 0 0 0 -0.7749 -8.1987 -0.0793 C 0 0 0 0 0 0 0.0953 -9.0396 -0.2932 O 0 0 0 0 0 0 -2.2194 -8.6190 -0.0356 C 0 0 0 0 0 0 -3.2546 -7.7376 -0.4385 C 0 0 0 0 0 0 -4.6132 -8.1293 -0.4253 C 0 0 0 0 0 0 -4.8831 -9.4317 -0.0171 C 0 0 0 0 0 0 -3.8572 -10.3191 0.3667 C 0 0 0 0 0 0 -2.5212 -9.9415 0.3658 C 0 0 0 0 0 0 -4.4739 -11.5235 0.6983 N 0 0 0 0 0 0 -4.0060 -12.3687 1.0081 H 0 0 0 0 0 0 -5.8228 -11.4024 0.5360 C 0 0 0 0 0 0 -0.5812 1.4333 -1.9838 H 0 0 0 0 0 0 -2.2534 0.9932 -1.6439 H 0 0 0 0 0 0 -1.2524 1.7017 -0.3772 H 0 0 0 0 0 0 -0.7816 -1.0399 -1.6721 H 0 0 0 0 0 0 0.2223 -0.3280 -0.4011 H 0 0 0 0 0 0 0.2809 -2.6988 -0.4394 H 0 0 0 0 0 0 -0.9421 -5.5126 2.5838 H 0 0 0 0 0 0 -2.7878 -3.9934 3.2604 H 0 0 0 0 0 0 -3.2520 -0.8555 1.6545 H 0 0 0 0 0 0 1.8503 -4.6804 0.4569 H 0 0 0 0 0 0 -1.2826 -6.2914 0.4570 H 0 0 0 0 0 0 -3.0081 -6.7419 -0.7864 H 0 0 0 0 0 0 -5.3877 -7.4412 -0.7372 H 0 0 0 0 0 0 -1.7144 -10.6106 0.6400 H 0 0 0 0 0 0 -6.5594 -12.1787 0.7172 H 0 0 0 0 0 0 -6.0811 -10.1344 0.1026 N 0 3 0 0 0 0 -7.0088 -9.7791 -0.1010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00546362 > 40.1997 > 7.81873e-05 > 1 > ZINC00546362-419 $$$$ ZINC00546362 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.1673 1.0730 -1.1630 C 0 0 0 0 0 0 -0.7426 -0.3385 -0.7550 C 0 0 0 0 0 0 -1.6391 -0.8025 0.2440 O 0 0 0 0 0 0 -1.4389 -2.0639 0.7666 C 0 0 0 0 0 0 -0.4024 -2.9460 0.3723 C 0 0 0 0 0 0 -0.2853 -4.2258 0.9574 C 0 0 0 0 0 0 -1.1955 -4.6151 1.9668 C 0 0 0 0 0 0 -2.2276 -3.7453 2.3634 C 0 0 0 0 0 0 -2.3448 -2.4812 1.7602 C 0 0 0 0 0 0 -3.3396 -1.6319 2.1315 O 0 0 0 0 0 0 0.8064 -5.1149 0.5158 C 0 0 0 0 0 0 0.6918 -6.3592 0.1981 N 0 0 0 0 0 0 -0.5364 -6.9384 0.1595 N 0 0 0 0 0 0 -0.7680 -8.2293 -0.1131 C 0 0 0 0 0 0 0.1125 -9.0660 -0.3049 O 0 0 0 0 0 0 -2.2161 -8.6274 -0.0705 C 0 0 0 0 0 0 -3.2359 -7.7468 -0.5162 C 0 0 0 0 0 0 -4.5897 -8.1400 -0.4739 C 0 0 0 0 0 0 -4.9093 -9.4221 0.0043 C 0 0 0 0 0 0 -3.9034 -10.3359 0.4436 C 0 0 0 0 0 0 -2.5608 -9.9179 0.3928 C 0 0 0 0 0 0 -4.4591 -11.5327 0.8660 N 0 0 0 0 0 0 -7.0341 -9.8192 -0.0228 H 0 0 0 0 0 0 -5.7566 -11.3191 0.6727 C 0 0 0 0 0 0 -6.0935 -10.1173 0.1766 N 0 0 0 0 0 0 -0.5055 1.4729 -1.9314 H 0 0 0 0 0 0 -2.1823 1.0766 -1.5607 H 0 0 0 0 0 0 -1.1384 1.7519 -0.3104 H 0 0 0 0 0 0 -0.7686 -0.9952 -1.6260 H 0 0 0 0 0 0 0.2788 -0.3175 -0.3714 H 0 0 0 0 0 0 0.3088 -2.6622 -0.3885 H 0 0 0 0 0 0 -1.0999 -5.5770 2.4517 H 0 0 0 0 0 0 -2.9250 -4.0423 3.1335 H 0 0 0 0 0 0 -3.2535 -0.8281 1.6359 H 0 0 0 0 0 0 1.7989 -4.6691 0.4396 H 0 0 0 0 0 0 -1.3211 -6.3414 0.3666 H 0 0 0 0 0 0 -2.9861 -6.7714 -0.9114 H 0 0 0 0 0 0 -5.3650 -7.4706 -0.8144 H 0 0 0 0 0 0 -1.7853 -10.6001 0.7094 H 0 0 0 0 0 0 -6.4935 -12.0763 0.9046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00546362 > 0.759873 > 7.85194e-05 > 1 > ZINC00546362-420 $$$$ ZINC00546591 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.0580 -0.6598 1.8273 C 0 0 0 0 0 0 -0.0747 0.1152 1.4750 O 0 0 0 0 0 0 -0.3330 1.2470 2.1541 C 0 0 0 0 0 0 0.3676 1.6588 3.0798 O 0 0 0 0 0 0 -1.5552 1.9542 1.6695 C 0 0 0 0 0 0 -2.3411 1.4501 0.6053 C 0 0 0 0 0 0 -3.4892 2.1431 0.1718 C 0 0 0 0 0 0 -3.8676 3.3554 0.7842 C 0 0 0 0 0 0 -3.0957 3.8523 1.8585 C 0 0 0 0 0 0 -1.9479 3.1604 2.2923 C 0 0 0 0 0 0 -5.0747 4.0561 0.3049 C 0 0 0 0 0 0 -5.1666 5.3143 0.0371 N 0 0 0 0 0 0 -4.0574 6.0962 0.0880 N 0 0 0 0 0 0 -4.0382 7.4171 -0.1335 C 0 0 0 0 0 0 -5.0404 8.0994 -0.3429 O 0 0 0 0 0 0 -2.6842 8.0596 -0.0029 C 0 0 0 0 0 0 -1.4994 7.3718 -0.3742 C 0 0 0 0 0 0 -0.2354 7.9915 -0.2516 C 0 0 0 0 0 0 -0.1304 9.3126 0.2277 C 0 0 0 0 0 0 -1.3331 9.9974 0.5778 C 0 0 0 0 0 0 -2.5935 9.3892 0.4647 C 0 0 0 0 0 0 -0.8995 11.2448 0.9911 N 0 0 0 0 0 0 -1.4503 12.0245 1.3118 H 0 0 0 0 0 0 0.4386 11.2371 0.8762 C 0 0 0 0 0 0 0.9839 10.1111 0.4254 N 0 0 0 0 0 0 1.1228 -1.5376 1.1847 H 0 0 0 0 0 0 1.9759 -0.0822 1.7097 H 0 0 0 0 0 0 0.9905 -0.9985 2.8620 H 0 0 0 0 0 0 -2.0737 0.5275 0.1099 H 0 0 0 0 0 0 -4.0738 1.7415 -0.6441 H 0 0 0 0 0 0 -3.3872 4.7618 2.3660 H 0 0 0 0 0 0 -1.3694 3.5583 3.1153 H 0 0 0 0 0 0 -5.9654 3.4454 0.1526 H 0 0 0 0 0 0 -3.1934 5.6288 0.3134 H 0 0 0 0 0 0 -1.5472 6.3679 -0.7723 H 0 0 0 0 0 0 0.6672 7.4719 -0.5330 H 0 0 0 0 0 0 -3.4966 9.9234 0.7234 H 0 0 0 0 0 0 1.0451 12.0952 1.1331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 M END > ZINC00546591 > 16.4845 > 0.000130425 > 1 > ZINC00546591-421 $$$$ ZINC00550502 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.9743 6.4972 -0.1585 C 0 0 0 0 0 0 1.9341 5.7454 0.6734 C 0 0 0 0 0 0 1.8411 4.4181 0.1766 O 0 0 0 0 0 0 0.9544 3.5529 0.7854 C 0 0 0 0 0 0 0.1213 3.8963 1.8774 C 0 0 0 0 0 0 -0.7436 2.9371 2.4358 C 0 0 0 0 0 0 -0.7915 1.6346 1.9055 C 0 0 0 0 0 0 0.0148 1.2767 0.8000 C 0 0 0 0 0 0 0.8975 2.2453 0.2614 C 0 0 0 0 0 0 1.7236 1.9670 -0.7887 O 0 0 0 0 0 0 -0.0253 -0.0947 0.2425 C 0 0 0 0 0 0 -1.0819 -0.7963 0.0009 N 0 0 0 0 0 0 -2.3100 -0.2282 0.1097 N 0 0 0 0 0 0 -3.4731 -0.8792 -0.0219 C 0 0 0 0 0 0 -3.5755 -2.0961 -0.1710 O 0 0 0 0 0 0 -4.6964 -0.0198 0.1449 C 0 0 0 0 0 0 -4.7183 1.3290 -0.2959 C 0 0 0 0 0 0 -5.8763 2.1229 -0.1360 C 0 0 0 0 0 0 -7.0382 1.5820 0.4501 C 0 0 0 0 0 0 -7.0067 0.2173 0.8681 C 0 0 0 0 0 0 -5.8595 -0.5783 0.7194 C 0 0 0 0 0 0 -8.2739 -0.0058 1.3773 N 0 0 0 0 0 0 -8.6526 -0.8553 1.7636 H 0 0 0 0 0 0 -8.9425 1.1518 1.2480 C 0 0 0 0 0 0 -8.2706 2.1615 0.7025 N 0 0 0 0 0 0 3.9511 6.0180 -0.0895 H 0 0 0 0 0 0 2.6879 6.5259 -1.2100 H 0 0 0 0 0 0 3.0812 7.5256 0.1872 H 0 0 0 0 0 0 0.9696 6.2500 0.5974 H 0 0 0 0 0 0 2.2371 5.7403 1.7217 H 0 0 0 0 0 0 0.1334 4.8848 2.3106 H 0 0 0 0 0 0 -1.3665 3.1987 3.2796 H 0 0 0 0 0 0 -1.4421 0.9032 2.3648 H 0 0 0 0 0 0 2.2194 2.7495 -0.9934 H 0 0 0 0 0 0 0.9390 -0.5467 0.0069 H 0 0 0 0 0 0 -2.3261 0.7612 0.2974 H 0 0 0 0 0 0 -3.8537 1.7635 -0.7782 H 0 0 0 0 0 0 -5.8974 3.1478 -0.4721 H 0 0 0 0 0 0 -5.8529 -1.6134 1.0301 H 0 0 0 0 0 0 -9.9702 1.2635 1.5667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 M END > ZINC00550502 > 14.7045 > 0.000124333 > 1 > ZINC00550502-422 $$$$ ZINC00550502 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.8946 6.5299 -0.2454 C 0 0 0 0 0 0 1.9654 5.7401 0.6778 C 0 0 0 0 0 0 1.7251 4.4702 0.0881 O 0 0 0 0 0 0 0.9532 3.5616 0.7826 C 0 0 0 0 0 0 0.2917 3.8385 2.0034 C 0 0 0 0 0 0 -0.4704 2.8397 2.6382 C 0 0 0 0 0 0 -0.5829 1.5614 2.0597 C 0 0 0 0 0 0 0.0593 1.2696 0.8349 C 0 0 0 0 0 0 0.8318 2.2791 0.2107 C 0 0 0 0 0 0 1.4817 2.0614 -0.9688 O 0 0 0 0 0 0 -0.0342 -0.0825 0.2443 C 0 0 0 0 0 0 -1.1182 -0.7578 0.0569 N 0 0 0 0 0 0 -2.3261 -0.1704 0.2475 N 0 0 0 0 0 0 -3.4967 -0.8121 0.1159 C 0 0 0 0 0 0 -3.6091 -2.0299 -0.0049 O 0 0 0 0 0 0 -4.7342 0.0355 0.2318 C 0 0 0 0 0 0 -4.7703 1.3552 -0.2846 C 0 0 0 0 0 0 -5.9405 2.1469 -0.2226 C 0 0 0 0 0 0 -7.0631 1.5570 0.3502 C 0 0 0 0 0 0 -7.0380 0.2395 0.8508 C 0 0 0 0 0 0 -5.8912 -0.5414 0.8058 C 0 0 0 0 0 0 -8.3174 -0.0302 1.3316 N 0 0 0 0 0 0 -8.6273 -0.9020 1.7477 H 0 0 0 0 0 0 -9.1114 1.0633 1.1466 C 0 0 0 0 0 0 3.8446 6.0122 -0.3808 H 0 0 0 0 0 0 2.4455 6.6691 -1.2290 H 0 0 0 0 0 0 3.1087 7.5162 0.1668 H 0 0 0 0 0 0 1.0286 6.2842 0.8071 H 0 0 0 0 0 0 2.4332 5.6252 1.6571 H 0 0 0 0 0 0 0.3633 4.8058 2.4776 H 0 0 0 0 0 0 -0.9544 3.0513 3.5813 H 0 0 0 0 0 0 -1.1422 0.7927 2.5748 H 0 0 0 0 0 0 1.9755 2.8401 -1.1951 H 0 0 0 0 0 0 0.9061 -0.5416 -0.0645 H 0 0 0 0 0 0 -2.2976 0.8169 0.4441 H 0 0 0 0 0 0 -3.8906 1.7658 -0.7656 H 0 0 0 0 0 0 -5.9484 3.1496 -0.6284 H 0 0 0 0 0 0 -5.8533 -1.5637 1.1626 H 0 0 0 0 0 0 -10.1585 1.1448 1.4201 H 0 0 0 0 0 0 -8.3575 2.0335 0.5523 N 0 3 0 0 0 0 -8.7072 2.9501 0.2958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 2 0 0 0 40 41 1 0 0 0 M CHG 1 40 1 M END > ZINC00550502 > 50.1386 > 0.000120682 > 1 > ZINC00550502-423 $$$$ ZINC00550502 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.9998 6.4952 -0.1242 C 0 0 0 0 0 0 1.9593 5.7402 0.7045 C 0 0 0 0 0 0 1.8389 4.4264 0.1786 O 0 0 0 0 0 0 0.9544 3.5577 0.7857 C 0 0 0 0 0 0 0.1367 3.8903 1.8926 C 0 0 0 0 0 0 -0.7273 2.9284 2.4477 C 0 0 0 0 0 0 -0.7892 1.6338 1.8997 C 0 0 0 0 0 0 0.0024 1.2867 0.7803 C 0 0 0 0 0 0 0.8834 2.2581 0.2438 C 0 0 0 0 0 0 1.6948 1.9901 -0.8203 O 0 0 0 0 0 0 -0.0491 -0.0782 0.2083 C 0 0 0 0 0 0 -1.1107 -0.7745 -0.0258 N 0 0 0 0 0 0 -2.3360 -0.2026 0.0963 N 0 0 0 0 0 0 -3.5017 -0.8559 0.0071 C 0 0 0 0 0 0 -3.6089 -2.0765 -0.0976 O 0 0 0 0 0 0 -4.7166 0.0146 0.1576 C 0 0 0 0 0 0 -4.7580 1.3203 -0.3960 C 0 0 0 0 0 0 -5.9111 2.1205 -0.2560 C 0 0 0 0 0 0 -7.0204 1.5976 0.4302 C 0 0 0 0 0 0 -7.0125 0.2816 0.9856 C 0 0 0 0 0 0 -5.8494 -0.4951 0.8327 C 0 0 0 0 0 0 -8.2144 -0.0088 1.6107 N 0 0 0 0 0 0 -8.6797 2.9808 0.5147 H 0 0 0 0 0 0 -8.9056 1.1094 1.4156 C 0 0 0 0 0 0 -8.2775 2.0862 0.7408 N 0 0 0 0 0 0 3.9698 5.9995 -0.0795 H 0 0 0 0 0 0 2.7000 6.5524 -1.1708 H 0 0 0 0 0 0 3.1274 7.5135 0.2434 H 0 0 0 0 0 0 1.0018 6.2610 0.6534 H 0 0 0 0 0 0 2.2762 5.7062 1.7482 H 0 0 0 0 0 0 0.1604 4.8722 2.3400 H 0 0 0 0 0 0 -1.3381 3.1807 3.3030 H 0 0 0 0 0 0 -1.4379 0.8990 2.3565 H 0 0 0 0 0 0 2.1969 2.7706 -1.0168 H 0 0 0 0 0 0 0.9108 -0.5311 -0.0433 H 0 0 0 0 0 0 -2.3491 0.7907 0.2622 H 0 0 0 0 0 0 -3.9139 1.7059 -0.9521 H 0 0 0 0 0 0 -5.9445 3.1112 -0.6830 H 0 0 0 0 0 0 -5.8296 -1.4987 1.2320 H 0 0 0 0 0 0 -9.9172 1.2183 1.7828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC00550502 > 10.6828 > 9.11312e-05 > 1 > ZINC00550502-424 $$$$ ZINC00552242 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2485 5.6861 -2.5484 C 0 0 0 0 0 0 -1.1576 5.5013 -2.4512 O 0 0 0 0 0 0 -1.6210 4.3661 -1.8174 C 0 0 0 0 0 0 -0.7991 3.2933 -1.4025 C 0 0 0 0 0 0 -1.3533 2.1820 -0.7268 C 0 0 0 0 0 0 -2.7459 2.1244 -0.5110 C 0 0 0 0 0 0 -3.5893 3.1804 -0.9346 C 0 0 0 0 0 0 -3.0070 4.2928 -1.5806 C 0 0 0 0 0 0 -3.7769 5.3370 -1.9956 O 0 0 0 0 0 0 -4.9565 3.1949 -0.7491 O 0 0 0 0 0 0 -5.5672 2.0866 -0.1067 C 0 0 0 0 0 0 -0.5140 1.0596 -0.2588 C 0 0 0 0 0 0 0.6216 1.1560 0.3458 N 0 0 0 0 0 0 1.0910 2.3773 0.7092 N 0 0 0 0 0 0 2.3177 2.6247 1.1854 C 0 0 0 0 0 0 3.1780 1.7651 1.3686 O 0 0 0 0 0 0 2.6315 4.0844 1.3700 C 0 0 0 0 0 0 1.6287 5.0175 1.7433 C 0 0 0 0 0 0 1.9388 6.3869 1.9011 C 0 0 0 0 0 0 3.2564 6.8485 1.7097 C 0 0 0 0 0 0 4.2578 5.8939 1.3576 C 0 0 0 0 0 0 3.9588 4.5323 1.1902 C 0 0 0 0 0 0 5.4153 6.6453 1.2567 N 0 0 0 0 0 0 6.3477 6.3339 1.0372 H 0 0 0 0 0 0 5.0680 7.9134 1.5309 C 0 0 0 0 0 0 3.7849 8.1245 1.8092 N 0 0 0 0 0 0 0.4539 6.6605 -2.9917 H 0 0 0 0 0 0 0.7257 5.6646 -1.5671 H 0 0 0 0 0 0 0.7059 4.9312 -3.1892 H 0 0 0 0 0 0 0.2615 3.3029 -1.6045 H 0 0 0 0 0 0 -3.1518 1.2612 -0.0057 H 0 0 0 0 0 0 -3.2226 5.9797 -2.4145 H 0 0 0 0 0 0 -5.1966 1.9618 0.9115 H 0 0 0 0 0 0 -6.6423 2.2555 -0.0468 H 0 0 0 0 0 0 -5.4098 1.1640 -0.6669 H 0 0 0 0 0 0 -0.9010 0.0551 -0.4348 H 0 0 0 0 0 0 0.4745 3.1567 0.5461 H 0 0 0 0 0 0 0.6141 4.6939 1.9288 H 0 0 0 0 0 0 1.1794 7.0990 2.1855 H 0 0 0 0 0 0 4.7293 3.8198 0.9312 H 0 0 0 0 0 0 5.7861 8.7226 1.5276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 M END > ZINC00552242 > 12.6173 > 5.20024e-05 > 1 > ZINC00552242-425 $$$$ ZINC00552242 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0258 5.2714 -3.6085 C 0 0 0 0 0 0 -1.0924 5.4715 -2.7567 O 0 0 0 0 0 0 -1.5466 4.3949 -2.0260 C 0 0 0 0 0 0 -0.7360 3.2849 -1.6962 C 0 0 0 0 0 0 -1.2460 2.2306 -0.9065 C 0 0 0 0 0 0 -2.5928 2.2554 -0.4900 C 0 0 0 0 0 0 -3.4207 3.3568 -0.8142 C 0 0 0 0 0 0 -2.8794 4.4208 -1.5625 C 0 0 0 0 0 0 -3.6846 5.4839 -1.8364 O 0 0 0 0 0 0 -4.7405 3.4814 -0.4314 O 0 0 0 0 0 0 -5.3541 2.3838 0.2306 C 0 0 0 0 0 0 -0.3820 1.1090 -0.4962 C 0 0 0 0 0 0 0.7541 1.2304 0.1039 N 0 0 0 0 0 0 1.1893 2.4634 0.4751 N 0 0 0 0 0 0 2.3508 2.7056 1.1001 C 0 0 0 0 0 0 3.1937 1.8477 1.3514 O 0 0 0 0 0 0 2.6449 4.1515 1.3994 C 0 0 0 0 0 0 1.6069 5.0630 1.7214 C 0 0 0 0 0 0 1.8721 6.4194 2.0193 C 0 0 0 0 0 0 3.2064 6.8122 2.0035 C 0 0 0 0 0 0 4.2451 5.9073 1.7048 C 0 0 0 0 0 0 3.9947 4.5757 1.4014 C 0 0 0 0 0 0 5.4366 6.6244 1.7912 N 0 0 0 0 0 0 6.3690 6.2546 1.6391 H 0 0 0 0 0 0 5.1640 7.9191 2.1233 C 0 0 0 0 0 0 0.1304 6.1314 -4.2702 H 0 0 0 0 0 0 0.9501 5.1818 -3.0372 H 0 0 0 0 0 0 -0.0988 4.3871 -4.2356 H 0 0 0 0 0 0 0.2887 3.2325 -2.0327 H 0 0 0 0 0 0 -2.9676 1.4322 0.1003 H 0 0 0 0 0 0 -4.5586 5.3059 -1.5171 H 0 0 0 0 0 0 -4.8881 2.1900 1.1975 H 0 0 0 0 0 0 -6.4039 2.6142 0.4126 H 0 0 0 0 0 0 -5.3171 1.4783 -0.3769 H 0 0 0 0 0 0 -0.7442 0.1007 -0.7031 H 0 0 0 0 0 0 0.5738 3.2255 0.2404 H 0 0 0 0 0 0 0.5801 4.7207 1.7598 H 0 0 0 0 0 0 1.0644 7.0984 2.2591 H 0 0 0 0 0 0 4.7773 3.8590 1.1832 H 0 0 0 0 0 0 5.8945 8.7097 2.2619 H 0 0 0 0 0 0 3.8112 8.0430 2.2529 N 0 3 0 0 0 0 3.3379 8.9058 2.4985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00552242 > 48.3783 > 0.000111479 > 1 > ZINC00552242-426 $$$$ ZINC00552242 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2787 5.5851 -2.7364 C 0 0 0 0 0 0 -1.1244 5.4601 -2.5454 O 0 0 0 0 0 0 -1.5919 4.3498 -1.8715 C 0 0 0 0 0 0 -0.7790 3.2747 -1.4449 C 0 0 0 0 0 0 -1.3376 2.1894 -0.7323 C 0 0 0 0 0 0 -2.7258 2.1594 -0.4862 C 0 0 0 0 0 0 -3.5601 3.2202 -0.9164 C 0 0 0 0 0 0 -2.9733 4.3066 -1.6016 C 0 0 0 0 0 0 -3.7341 5.3539 -2.0255 O 0 0 0 0 0 0 -4.9223 3.2634 -0.7012 O 0 0 0 0 0 0 -5.5401 2.1725 -0.0361 C 0 0 0 0 0 0 -0.5024 1.0681 -0.2570 C 0 0 0 0 0 0 0.6358 1.1702 0.3415 N 0 0 0 0 0 0 1.0985 2.3949 0.7036 N 0 0 0 0 0 0 2.3391 2.6581 1.1327 C 0 0 0 0 0 0 3.2303 1.8185 1.2425 O 0 0 0 0 0 0 2.6141 4.1167 1.3631 C 0 0 0 0 0 0 1.6237 4.9755 1.9063 C 0 0 0 0 0 0 1.8983 6.3433 2.1132 C 0 0 0 0 0 0 3.1722 6.8370 1.7844 C 0 0 0 0 0 0 4.1935 5.9932 1.2507 C 0 0 0 0 0 0 3.8929 4.6329 1.0524 C 0 0 0 0 0 0 5.3570 6.7035 1.0050 N 0 0 0 0 0 0 3.3819 8.9497 2.1925 H 0 0 0 0 0 0 5.0218 7.9286 1.3964 C 0 0 0 0 0 0 3.7696 8.0831 1.8571 N 0 0 0 0 0 0 0.4923 6.5331 -3.2301 H 0 0 0 0 0 0 0.8152 5.5814 -1.7861 H 0 0 0 0 0 0 0.6667 4.7890 -3.3733 H 0 0 0 0 0 0 0.2786 3.2614 -1.6626 H 0 0 0 0 0 0 -3.1344 1.3151 0.0478 H 0 0 0 0 0 0 -3.1793 5.9697 -2.4822 H 0 0 0 0 0 0 -5.1559 2.0540 0.9778 H 0 0 0 0 0 0 -6.6115 2.3587 0.0381 H 0 0 0 0 0 0 -5.4056 1.2408 -0.5873 H 0 0 0 0 0 0 -0.8913 0.0628 -0.4244 H 0 0 0 0 0 0 0.4634 3.1668 0.5794 H 0 0 0 0 0 0 0.6539 4.5875 2.1879 H 0 0 0 0 0 0 1.1461 6.9956 2.5305 H 0 0 0 0 0 0 4.6573 3.9767 0.6620 H 0 0 0 0 0 0 5.7239 8.7499 1.3430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00552242 > 8.25168 > 7.51495e-05 > 1 > ZINC00552242-427 $$$$ ZINC00552243 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.1125 3.3358 0.5050 C 0 0 0 0 0 0 -8.2284 1.9287 0.3655 O 0 0 0 0 0 0 -7.0781 1.1823 0.2094 C 0 0 0 0 0 0 -5.7750 1.7360 0.1768 C 0 0 0 0 0 0 -4.6426 0.9095 0.0136 C 0 0 0 0 0 0 -4.8133 -0.4877 -0.1186 C 0 0 0 0 0 0 -6.1066 -1.0600 -0.0887 C 0 0 0 0 0 0 -7.2213 -0.2156 0.0750 C 0 0 0 0 0 0 -8.4544 -0.7940 0.1000 O 0 0 0 0 0 0 -6.3671 -2.4106 -0.2101 O 0 0 0 0 0 0 -5.2639 -3.2906 -0.3768 C 0 0 0 0 0 0 -3.3058 1.5248 -0.0149 C 0 0 0 0 0 0 -2.2373 0.8261 -0.1602 N 0 0 0 0 0 0 -1.0542 1.4862 -0.1737 N 0 0 0 0 0 0 0.1407 0.8901 -0.2915 C 0 0 0 0 0 0 0.3043 -0.3290 -0.3260 O 0 0 0 0 0 0 1.3201 1.8228 -0.2773 C 0 0 0 0 0 0 1.2565 3.1040 -0.8837 C 0 0 0 0 0 0 2.3763 3.9660 -0.8707 C 0 0 0 0 0 0 3.5838 3.5601 -0.2677 C 0 0 0 0 0 0 3.6376 2.2597 0.3191 C 0 0 0 0 0 0 2.5293 1.3976 0.3158 C 0 0 0 0 0 0 4.9308 2.1642 0.8022 N 0 0 0 0 0 0 5.3660 1.3914 1.2792 H 0 0 0 0 0 0 5.5332 3.3267 0.5025 C 0 0 0 0 0 0 4.7920 4.2247 -0.1400 N 0 0 0 0 0 0 -7.6566 3.7878 -0.3768 H 0 0 0 0 0 0 -9.1070 3.7672 0.6187 H 0 0 0 0 0 0 -7.5348 3.6026 1.3909 H 0 0 0 0 0 0 -5.6274 2.7999 0.2765 H 0 0 0 0 0 0 -3.9387 -1.1087 -0.2425 H 0 0 0 0 0 0 -8.3475 -1.7287 -0.0038 H 0 0 0 0 0 0 -5.6285 -4.3146 -0.4573 H 0 0 0 0 0 0 -4.7086 -3.0667 -1.2887 H 0 0 0 0 0 0 -4.5871 -3.2489 0.4778 H 0 0 0 0 0 0 -3.2419 2.6090 0.0927 H 0 0 0 0 0 0 -1.0874 2.4878 -0.0742 H 0 0 0 0 0 0 0.3554 3.4317 -1.3826 H 0 0 0 0 0 0 2.3336 4.9401 -1.3324 H 0 0 0 0 0 0 2.5881 0.4112 0.7534 H 0 0 0 0 0 0 6.5632 3.5277 0.7648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 M END > ZINC00552243 > 7.80899 > 5.18939e-05 > 1 > ZINC00552243-428 $$$$ ZINC00552243 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.1817 3.2838 0.5418 C 0 0 0 0 0 0 -8.2650 1.8777 0.3729 O 0 0 0 0 0 0 -7.0994 1.1574 0.2102 C 0 0 0 0 0 0 -5.8074 1.7367 0.1966 C 0 0 0 0 0 0 -4.6581 0.9352 0.0250 C 0 0 0 0 0 0 -4.8011 -0.4625 -0.1348 C 0 0 0 0 0 0 -6.0837 -1.0596 -0.1241 C 0 0 0 0 0 0 -7.2152 -0.2399 0.0483 C 0 0 0 0 0 0 -8.4383 -0.8391 0.0548 O 0 0 0 0 0 0 -6.3183 -2.4120 -0.2727 O 0 0 0 0 0 0 -5.2009 -3.2711 -0.4500 C 0 0 0 0 0 0 -3.3337 1.5783 0.0169 C 0 0 0 0 0 0 -2.2486 0.9050 -0.1327 N 0 0 0 0 0 0 -1.0750 1.5817 -0.1279 N 0 0 0 0 0 0 0.1218 0.9833 -0.2387 C 0 0 0 0 0 0 0.2836 -0.2348 -0.2679 O 0 0 0 0 0 0 1.3241 1.8875 -0.2243 C 0 0 0 0 0 0 1.3022 3.1497 -0.8691 C 0 0 0 0 0 0 2.4378 3.9923 -0.8945 C 0 0 0 0 0 0 3.5860 3.5113 -0.2726 C 0 0 0 0 0 0 3.6193 2.2495 0.3551 C 0 0 0 0 0 0 2.5075 1.4191 0.3933 C 0 0 0 0 0 0 4.9097 2.0851 0.8540 N 0 0 0 0 0 0 5.2583 1.2742 1.3543 H 0 0 0 0 0 0 5.6543 3.1893 0.5593 C 0 0 0 0 0 0 -7.7308 3.7638 -0.3276 H 0 0 0 0 0 0 -9.1866 3.6900 0.6574 H 0 0 0 0 0 0 -7.6162 3.5452 1.4370 H 0 0 0 0 0 0 -5.6846 2.8015 0.3177 H 0 0 0 0 0 0 -3.9159 -1.0666 -0.2649 H 0 0 0 0 0 0 -8.3255 -1.7712 -0.0655 H 0 0 0 0 0 0 -5.5495 -4.2988 -0.5522 H 0 0 0 0 0 0 -4.6446 -3.0211 -1.3544 H 0 0 0 0 0 0 -4.5296 -3.2355 0.4092 H 0 0 0 0 0 0 -3.2956 2.6615 0.1444 H 0 0 0 0 0 0 -1.1402 2.5799 -0.0138 H 0 0 0 0 0 0 0.4044 3.4741 -1.3806 H 0 0 0 0 0 0 2.4024 4.9503 -1.3960 H 0 0 0 0 0 0 2.5148 0.4373 0.8514 H 0 0 0 0 0 0 6.6965 3.3440 0.8197 H 0 0 0 0 0 0 4.8582 4.0619 -0.1244 N 0 3 0 0 0 0 5.1668 4.9642 -0.4695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 2 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC00552243 > 45.1232 > 5.97387e-05 > 1 > ZINC00552243-429 $$$$ ZINC00552243 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.1285 3.3212 0.4776 C 0 0 0 0 0 0 -8.2329 1.9141 0.3297 O 0 0 0 0 0 0 -7.0754 1.1761 0.1877 C 0 0 0 0 0 0 -5.7761 1.7394 0.1692 C 0 0 0 0 0 0 -4.6359 0.9211 0.0195 C 0 0 0 0 0 0 -4.7947 -0.4775 -0.1125 C 0 0 0 0 0 0 -6.0839 -1.0594 -0.0962 C 0 0 0 0 0 0 -7.2067 -0.2230 0.0533 C 0 0 0 0 0 0 -8.4357 -0.8106 0.0648 O 0 0 0 0 0 0 -6.3329 -2.4121 -0.2181 O 0 0 0 0 0 0 -5.2209 -3.2849 -0.3625 C 0 0 0 0 0 0 -3.3034 1.5462 0.0043 C 0 0 0 0 0 0 -2.2291 0.8555 -0.1358 N 0 0 0 0 0 0 -1.0497 1.5224 -0.1366 N 0 0 0 0 0 0 0.1500 0.9328 -0.2369 C 0 0 0 0 0 0 0.3213 -0.2849 -0.2675 O 0 0 0 0 0 0 1.3195 1.8749 -0.2155 C 0 0 0 0 0 0 1.2646 3.1311 -0.8726 C 0 0 0 0 0 0 2.3774 3.9976 -0.8534 C 0 0 0 0 0 0 3.5437 3.5897 -0.1835 C 0 0 0 0 0 0 3.6331 2.3244 0.4730 C 0 0 0 0 0 0 2.5083 1.4798 0.4397 C 0 0 0 0 0 0 4.8765 2.1463 1.0574 N 0 0 0 0 0 0 5.1261 5.0596 -0.2863 H 0 0 0 0 0 0 5.4953 3.2796 0.7430 C 0 0 0 0 0 0 4.7847 4.1655 0.0258 N 0 0 0 0 0 0 -7.6660 3.7809 -0.3967 H 0 0 0 0 0 0 -9.1272 3.7450 0.5824 H 0 0 0 0 0 0 -7.5626 3.5874 1.3713 H 0 0 0 0 0 0 -5.6375 2.8045 0.2691 H 0 0 0 0 0 0 -3.9142 -1.0922 -0.2255 H 0 0 0 0 0 0 -8.3200 -1.7447 -0.0347 H 0 0 0 0 0 0 -5.5766 -4.3120 -0.4426 H 0 0 0 0 0 0 -4.6531 -3.0621 -1.2670 H 0 0 0 0 0 0 -4.5576 -3.2332 0.5022 H 0 0 0 0 0 0 -3.2478 2.6303 0.1175 H 0 0 0 0 0 0 -1.0880 2.5234 -0.0355 H 0 0 0 0 0 0 0.3773 3.4271 -1.4155 H 0 0 0 0 0 0 2.3383 4.9513 -1.3573 H 0 0 0 0 0 0 2.5626 0.5127 0.9181 H 0 0 0 0 0 0 6.5147 3.4699 1.0512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 25 26 1 0 0 0 M END > ZINC00552243 > 3.63889 > 9.78169e-05 > 1 > ZINC00552243-430 $$$$ ZINC00558000 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.8478 5.9358 9.9763 C 0 0 0 0 0 0 -4.9947 5.5592 8.7828 C 0 0 0 0 0 0 -5.5988 5.2271 7.5565 C 0 0 0 0 0 0 -4.8005 4.8850 6.4497 C 0 0 0 0 0 0 -3.3887 4.8637 6.5486 C 0 0 0 0 0 0 -2.7803 5.2109 7.7877 C 0 0 0 0 0 0 -3.5909 5.5538 8.8919 C 0 0 0 0 0 0 -1.2699 5.2180 7.9765 C 0 0 0 0 0 0 -2.5801 4.4984 5.3316 C 0 0 0 0 0 0 -1.5866 5.1452 5.0037 O 0 0 0 0 0 0 -3.0189 3.3945 4.7040 N 0 0 0 0 0 0 -2.5208 2.7634 3.5329 C 0 0 0 0 0 0 -1.7067 3.4214 2.5767 C 0 0 0 0 0 0 -1.2590 2.7335 1.4313 C 0 0 0 0 0 0 -1.6286 1.3906 1.2332 C 0 0 0 0 0 0 -2.4522 0.7324 2.1655 C 0 0 0 0 0 0 -2.8977 1.4199 3.3118 C 0 0 0 0 0 0 -1.0475 0.5239 -0.2255 S 0 0 0 0 0 0 -0.9773 1.4762 -1.3435 O 0 0 0 0 0 0 -1.7896 -0.7371 -0.3713 O 0 0 0 0 0 0 0.5737 0.1344 0.1578 N 0 0 0 0 0 0 0.9940 -0.6102 1.2537 C 0 0 0 0 0 0 0.2564 -0.9184 2.1851 O 0 0 0 0 0 0 2.4591 -1.0228 1.2361 C 0 0 0 0 0 0 -5.3840 5.6021 10.9050 H 0 0 0 0 0 0 -5.9710 7.0180 10.0229 H 0 0 0 0 0 0 -6.8360 5.4795 9.9117 H 0 0 0 0 0 0 -6.6748 5.2425 7.4569 H 0 0 0 0 0 0 -5.2853 4.6551 5.5117 H 0 0 0 0 0 0 -3.1321 5.8187 9.8339 H 0 0 0 0 0 0 -0.8225 6.0403 7.4171 H 0 0 0 0 0 0 -0.9973 5.3413 9.0248 H 0 0 0 0 0 0 -0.8279 4.2838 7.6291 H 0 0 0 0 0 0 -3.7760 2.9305 5.1793 H 0 0 0 0 0 0 -1.4177 4.4552 2.6967 H 0 0 0 0 0 0 -0.6388 3.2305 0.6998 H 0 0 0 0 0 0 -2.7228 -0.3009 2.0014 H 0 0 0 0 0 0 -3.5211 0.8974 4.0229 H 0 0 0 0 0 0 1.1968 0.3702 -0.6076 H 0 0 0 0 0 0 3.1048 -0.1453 1.2116 H 0 0 0 0 0 0 2.6989 -1.5978 2.1310 H 0 0 0 0 0 0 2.6705 -1.6442 0.3661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00558000 > -22.4676 > 0.000106588 > 1 > ZINC00558000-431 $$$$ ZINC00559951 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2664 -5.3887 4.0570 C 0 0 0 0 0 0 -0.0056 -4.5709 2.9258 O 0 0 0 0 0 0 0.1627 -5.1708 1.6928 C 0 0 0 0 0 0 0.3791 -6.5642 1.5600 C 0 0 0 0 0 0 0.5878 -7.1390 0.2976 C 0 0 0 0 0 0 0.5879 -6.3338 -0.8512 C 0 0 0 0 0 0 0.3711 -4.9370 -0.7554 C 0 0 0 0 0 0 0.1577 -4.3523 0.5276 C 0 0 0 0 0 0 -0.1097 -2.8707 0.6578 C 0 0 0 0 0 0 -1.0422 -2.4471 1.3418 O 0 0 0 0 0 0 0.7495 -2.0856 -0.0154 N 0 0 0 0 0 0 0.8021 -0.6683 -0.0970 C 0 0 0 0 0 0 1.4786 -0.1099 -1.2181 C 0 0 0 0 0 0 1.6030 1.2901 -1.3826 C 0 0 0 0 0 0 1.0366 2.0986 -0.3868 C 0 0 0 0 0 0 0.3890 1.5691 0.7077 C 0 0 0 0 0 0 0.2505 0.1860 0.8991 C 0 0 0 0 0 0 -0.0326 2.6551 1.4798 N 0 0 0 0 0 0 -0.5426 2.5831 2.3452 H 0 0 0 0 0 0 0.3358 3.8021 0.8885 C 0 0 0 0 0 0 0.1208 4.9325 1.3043 O 0 0 0 0 0 0 0.9853 3.4867 -0.2432 N 0 0 0 0 0 0 1.3750 4.1513 -0.8909 H 0 0 0 0 0 0 0.3708 -4.1190 -1.8705 O 0 0 0 0 0 0 0.3157 -4.7177 -3.1586 C 0 0 0 0 0 0 -1.1145 -6.0530 3.8852 H 0 0 0 0 0 0 0.6087 -5.9786 4.3317 H 0 0 0 0 0 0 -0.5138 -4.7533 4.9073 H 0 0 0 0 0 0 0.4012 -7.2180 2.4182 H 0 0 0 0 0 0 0.7549 -8.2028 0.2113 H 0 0 0 0 0 0 0.7610 -6.8192 -1.7992 H 0 0 0 0 0 0 1.3644 -2.6026 -0.6246 H 0 0 0 0 0 0 1.9040 -0.7586 -1.9701 H 0 0 0 0 0 0 2.1118 1.7135 -2.2359 H 0 0 0 0 0 0 -0.2523 -0.1929 1.7767 H 0 0 0 0 0 0 1.2396 -5.2483 -3.3912 H 0 0 0 0 0 0 -0.5291 -5.4024 -3.2476 H 0 0 0 0 0 0 0.1870 -3.9391 -3.9105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC00559951 > 32.3303 > 0.000115348 > 1 > ZINC00559951-432 $$$$ ZINC00561559 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3649 -2.1315 0.3544 C 0 0 0 0 0 0 6.6506 -1.5648 0.2623 C 0 0 0 0 0 0 7.7626 -2.3525 -0.1096 C 0 0 0 0 0 0 7.5539 -3.7207 -0.3918 C 0 0 0 0 0 0 6.2676 -4.2863 -0.3004 C 0 0 0 0 0 0 5.1604 -3.5008 0.0785 C 0 0 0 0 0 0 3.8329 -4.1399 0.1527 C 0 0 0 0 0 0 2.8347 -4.0159 1.0597 C 0 0 0 0 0 0 1.6145 -4.7107 0.8133 C 0 0 0 0 0 0 0.5951 -5.2221 0.6177 N 0 0 0 0 0 0 2.9176 -3.2398 2.3013 C 0 0 0 0 0 0 3.9713 -2.9211 2.8481 O 0 0 0 0 0 0 1.7094 -2.9068 2.8072 N 0 0 0 0 0 0 1.3963 -2.1645 3.9798 C 0 0 0 0 0 0 0.1047 -1.5999 4.0555 C 0 0 0 0 0 0 -0.2900 -0.8658 5.1900 C 0 0 0 0 0 0 0.5997 -0.6963 6.2654 C 0 0 0 0 0 0 1.8852 -1.2670 6.2083 C 0 0 0 0 0 0 2.2813 -2.0020 5.0743 C 0 0 0 0 0 0 0.2056 0.0170 7.3572 O 0 0 0 0 0 0 8.9990 -1.8081 -0.1988 N 0 0 0 0 0 0 10.2247 -2.4968 0.2127 C 0 0 0 0 0 0 11.3425 -2.3231 -0.8321 C 0 0 0 0 0 0 11.5739 -0.9371 -1.0618 O 0 0 0 0 0 0 10.4095 -0.2937 -1.5695 C 0 0 0 0 0 0 9.2492 -0.4114 -0.5610 C 0 0 0 0 0 0 4.5387 -1.5006 0.6453 H 0 0 0 0 0 0 6.7715 -0.5198 0.5031 H 0 0 0 0 0 0 8.3738 -4.3500 -0.7015 H 0 0 0 0 0 0 6.1382 -5.3351 -0.5235 H 0 0 0 0 0 0 3.6229 -4.7841 -0.6894 H 0 0 0 0 0 0 0.9048 -3.1701 2.2585 H 0 0 0 0 0 0 -0.5979 -1.7166 3.2434 H 0 0 0 0 0 0 -1.2782 -0.4319 5.2366 H 0 0 0 0 0 0 2.5782 -1.1529 7.0286 H 0 0 0 0 0 0 3.2689 -2.4379 5.0748 H 0 0 0 0 0 0 0.8684 0.0861 8.0268 H 0 0 0 0 0 0 10.5517 -2.0721 1.1628 H 0 0 0 0 0 0 10.0561 -3.5559 0.4038 H 0 0 0 0 0 0 11.0818 -2.8232 -1.7663 H 0 0 0 0 0 0 12.2647 -2.7804 -0.4735 H 0 0 0 0 0 0 10.1303 -0.7318 -2.5293 H 0 0 0 0 0 0 10.6378 0.7557 -1.7563 H 0 0 0 0 0 0 8.3601 0.0433 -0.9990 H 0 0 0 0 0 0 9.4831 0.1527 0.3428 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 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 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00561559 > 33.0963 > 4.98308e-05 > 1 > ZINC00561559-433 $$$$ ZINC00562999 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.9994 1.5688 6.3957 C 0 0 0 0 0 0 -2.9458 2.6736 6.0495 C 0 0 0 0 0 0 -3.8203 3.3647 6.8401 C 0 0 0 0 0 0 -4.4845 4.3055 6.0098 C 0 0 0 0 0 0 -4.0126 4.1873 4.7272 C 0 0 0 0 0 0 -3.0596 3.1718 4.7552 N 0 0 0 0 0 0 -2.3188 2.7091 3.6492 C 0 0 0 0 0 0 -2.8747 1.7377 2.7909 C 0 0 0 0 0 0 -2.1342 1.2746 1.6843 C 0 0 0 0 0 0 -0.8427 1.7846 1.4475 C 0 0 0 0 0 0 -0.2858 2.7594 2.2995 C 0 0 0 0 0 0 -1.0275 3.2218 3.4058 C 0 0 0 0 0 0 0.0799 1.2003 0.0283 S 0 0 0 0 0 0 0.2597 -0.2532 0.1281 O 0 0 0 0 0 0 1.2188 2.0999 -0.1952 O 0 0 0 0 0 0 -0.9951 1.4729 -1.2588 N 0 0 0 0 0 0 -4.3652 4.9322 3.4706 C 0 0 0 0 0 0 -5.5104 5.2340 6.5078 C 0 0 0 0 0 0 -6.1116 6.0696 5.7392 N 0 0 0 0 0 0 -7.0403 6.8803 6.2978 N 0 0 0 0 0 0 -7.7379 7.7958 5.6100 C 0 0 0 0 0 0 -7.6056 7.9925 4.4039 O 0 0 0 0 0 0 -8.7415 8.6188 6.4050 C 0 0 0 0 0 0 -0.9671 1.8682 6.2132 H 0 0 0 0 0 0 -2.0866 1.2954 7.4473 H 0 0 0 0 0 0 -2.2052 0.6781 5.8015 H 0 0 0 0 0 0 -3.9665 3.2073 7.8989 H 0 0 0 0 0 0 -3.8658 1.3529 2.9845 H 0 0 0 0 0 0 -2.5426 0.5306 1.0154 H 0 0 0 0 0 0 0.7040 3.1447 2.1015 H 0 0 0 0 0 0 -0.6124 3.9685 4.0675 H 0 0 0 0 0 0 -0.6657 0.9414 -2.0616 H 0 0 0 0 0 0 -1.0033 2.4683 -1.4694 H 0 0 0 0 0 0 -5.4068 4.7555 3.2016 H 0 0 0 0 0 0 -4.2423 6.0059 3.6151 H 0 0 0 0 0 0 -3.7500 4.6473 2.6186 H 0 0 0 0 0 0 -5.7516 5.1910 7.5709 H 0 0 0 0 0 0 -7.1930 6.7653 7.2872 H 0 0 0 0 0 0 -8.2379 9.1813 7.1908 H 0 0 0 0 0 0 -9.2499 9.3280 5.7512 H 0 0 0 0 0 0 -9.4940 7.9726 6.8563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 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 2 0 0 0 13 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00562999 > -17.4777 > 0.000178595 > 1 > ZINC00562999-434 $$$$ ZINC00570028 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.5678 0.5946 -2.9589 C 0 0 0 0 0 0 1.1618 1.1293 -3.2769 C 0 0 0 0 0 0 0.0795 0.5461 -2.3641 C 0 0 0 0 0 0 0.2292 -0.5725 -1.8773 O 0 0 0 0 0 0 -1.0013 1.3219 -2.1731 N 0 0 0 0 0 0 -2.1604 1.0757 -1.3859 C 0 0 0 0 0 0 -2.2073 0.1342 -0.3307 C 0 0 0 0 0 0 -3.3902 -0.0392 0.4109 C 0 0 0 0 0 0 -4.5309 0.7304 0.1176 C 0 0 0 0 0 0 -4.4968 1.6904 -0.9148 C 0 0 0 0 0 0 -3.3064 1.8507 -1.6662 C 0 0 0 0 0 0 -5.6896 2.4247 -1.1612 N 0 0 0 0 0 0 -5.8612 3.5733 -1.8371 C 0 0 0 0 0 0 -4.9574 4.2399 -2.3378 O 0 0 0 0 0 0 -7.2918 4.0402 -1.8963 C 0 0 0 0 0 0 -8.2801 3.1111 -2.2964 C 0 0 0 0 0 0 -9.6270 3.4916 -2.4021 C 0 0 0 0 0 0 -9.9964 4.8181 -2.1304 C 0 0 0 0 0 0 -9.0337 5.7772 -1.7486 C 0 0 0 0 0 0 -7.6691 5.3863 -1.6026 C 0 0 0 0 0 0 -6.6318 6.3996 -1.1099 C 0 0 0 0 0 0 -9.4963 7.1608 -1.5186 N 0 3 0 0 0 0 -10.5245 7.3114 -0.8667 O 0 0 0 0 0 0 -8.8589 8.0826 -2.0174 O 0 5 0 0 0 0 2.6239 -0.4841 -3.1124 H 0 0 0 0 0 0 3.3170 1.0594 -3.5993 H 0 0 0 0 0 0 2.8417 0.7960 -1.9226 H 0 0 0 0 0 0 0.9035 0.8935 -4.3096 H 0 0 0 0 0 0 1.1646 2.2162 -3.1896 H 0 0 0 0 0 0 -1.0105 2.1819 -2.6977 H 0 0 0 0 0 0 -1.3466 -0.4635 -0.0689 H 0 0 0 0 0 0 -3.4177 -0.7652 1.2104 H 0 0 0 0 0 0 -5.4267 0.5799 0.7027 H 0 0 0 0 0 0 -3.2607 2.5612 -2.4773 H 0 0 0 0 0 0 -6.5277 2.0687 -0.7312 H 0 0 0 0 0 0 -8.0063 2.0950 -2.5456 H 0 0 0 0 0 0 -10.3739 2.7734 -2.7101 H 0 0 0 0 0 0 -11.0309 5.1153 -2.2297 H 0 0 0 0 0 0 -6.1675 6.9040 -1.9582 H 0 0 0 0 0 0 -7.0708 7.1566 -0.4608 H 0 0 0 0 0 0 -5.8437 5.9340 -0.5187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00570028 > 30.9455 > 0.000152211 > 1 > ZINC00570028-435 $$$$ ZINC00573720 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 13.6244 -4.1187 1.1868 C 0 0 0 0 0 0 12.4042 -3.4129 1.2236 C 0 0 0 0 0 0 11.6549 -3.2732 0.0351 C 0 0 0 0 0 0 10.4160 -2.6636 -0.3693 C 0 0 0 0 0 0 10.2583 -2.9010 -1.7151 C 0 0 0 0 0 0 11.3536 -3.6322 -2.1512 N 0 0 0 0 0 0 11.4981 -3.9447 -3.0980 H 0 0 0 0 0 0 12.2269 -3.8794 -1.1165 C 0 0 0 0 0 0 13.3959 -4.5673 -1.2000 N 0 0 0 0 0 0 14.0678 -4.6680 -0.0334 C 0 0 0 0 0 0 9.5246 -1.9314 0.5542 C 0 0 0 0 0 0 8.3397 -1.3316 0.2944 C 0 0 0 0 0 0 7.7407 -1.3242 -1.0002 C 0 0 0 0 0 0 7.2155 -1.2947 -2.0331 N 0 0 0 0 0 0 7.6201 -0.6566 1.3778 C 0 0 0 0 0 0 7.9977 -0.6200 2.5493 O 0 0 0 0 0 0 6.4778 -0.0544 1.0101 N 0 0 0 0 0 0 5.6108 0.6651 1.9310 C 0 0 0 0 0 0 4.3337 1.1286 1.2541 C 0 0 0 0 0 0 3.5841 0.2314 0.4454 C 0 0 0 0 0 0 2.3945 0.6532 -0.1915 C 0 0 0 0 0 0 1.9817 1.9799 0.0055 C 0 0 0 0 0 0 2.7027 2.8525 0.7934 C 0 0 0 0 0 0 3.8868 2.4597 1.4370 C 0 0 0 0 0 0 2.0858 4.0607 0.8158 O 0 0 0 0 0 0 0.9430 3.9230 0.0104 C 0 0 0 0 0 0 0.8890 2.6122 -0.4916 O 0 0 0 0 0 0 14.2183 -4.2407 2.0819 H 0 0 0 0 0 0 12.0428 -2.9829 2.1455 H 0 0 0 0 0 0 9.4780 -2.6247 -2.4118 H 0 0 0 0 0 0 15.0014 -5.2110 -0.0741 H 0 0 0 0 0 0 9.8928 -1.8820 1.5703 H 0 0 0 0 0 0 6.1817 -0.0687 0.0444 H 0 0 0 0 0 0 6.1533 1.5181 2.3433 H 0 0 0 0 0 0 5.3468 0.0210 2.7722 H 0 0 0 0 0 0 3.9140 -0.7893 0.3146 H 0 0 0 0 0 0 1.8173 -0.0199 -0.8081 H 0 0 0 0 0 0 4.4329 3.1626 2.0488 H 0 0 0 0 0 0 0.9921 4.6303 -0.8184 H 0 0 0 0 0 0 0.0505 4.1244 0.6040 H 0 0 0 0 0 0 1 10 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 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 30 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 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 3 0 0 0 15 16 2 0 0 0 15 17 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC00573720 > 2.81543 > 0.000218308 > 1 > ZINC00573720-436 $$$$ ZINC00581122 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.3061 -0.3020 1.8086 C 0 0 0 0 0 0 3.9092 0.2977 1.7253 C 0 0 0 0 0 0 3.2600 0.1710 0.6909 O 0 0 0 0 0 0 3.4891 0.9647 2.8131 N 0 0 0 0 0 0 2.2373 1.6017 3.0204 C 0 0 0 0 0 0 2.1991 2.7095 3.8928 C 0 0 0 0 0 0 0.9824 3.3657 4.1574 C 0 0 0 0 0 0 -0.2082 2.9142 3.5571 C 0 0 0 0 0 0 -0.1870 1.8003 2.6863 C 0 0 0 0 0 0 1.0349 1.1404 2.4350 C 0 0 0 0 0 0 -1.4496 1.2875 2.0589 C 0 0 0 0 0 0 -1.6463 0.0816 1.9175 O 0 0 0 0 0 0 -2.2859 2.2427 1.6287 N 0 0 0 0 0 0 -3.4821 2.0150 1.0277 N 0 0 0 0 0 0 -4.1762 3.0079 0.5857 C 0 0 0 0 0 0 -3.7534 4.4217 0.5602 C 0 0 0 0 0 0 -4.6464 5.4129 1.0162 C 0 0 0 0 0 0 -4.2735 6.7719 1.0055 C 0 0 0 0 0 0 -3.0002 7.1651 0.5275 C 0 0 0 0 0 0 -2.1148 6.1702 0.0548 C 0 0 0 0 0 0 -2.4888 4.8122 0.0649 C 0 0 0 0 0 0 -2.5717 8.5950 0.5026 C 0 0 0 0 0 0 -1.4662 8.9659 0.1058 O 0 0 0 0 0 0 -3.5160 9.4362 0.9605 O 0 0 0 0 0 0 -3.2477 10.8272 0.9909 C 0 0 0 0 0 0 5.3791 -0.9899 2.6508 H 0 0 0 0 0 0 5.5339 -0.8567 0.8977 H 0 0 0 0 0 0 6.0538 0.4824 1.9241 H 0 0 0 0 0 0 4.1665 1.0743 3.5495 H 0 0 0 0 0 0 3.1030 3.0695 4.3621 H 0 0 0 0 0 0 0.9619 4.2128 4.8277 H 0 0 0 0 0 0 -1.1376 3.4158 3.7866 H 0 0 0 0 0 0 1.0316 0.2740 1.7871 H 0 0 0 0 0 0 -2.0199 3.2091 1.7361 H 0 0 0 0 0 0 -5.1746 2.7903 0.2045 H 0 0 0 0 0 0 -5.6230 5.1344 1.3871 H 0 0 0 0 0 0 -4.9784 7.5064 1.3685 H 0 0 0 0 0 0 -1.1418 6.4481 -0.3279 H 0 0 0 0 0 0 -1.8022 4.0725 -0.3245 H 0 0 0 0 0 0 -4.1102 11.3640 1.3853 H 0 0 0 0 0 0 -2.3899 11.0437 1.6290 H 0 0 0 0 0 0 -3.0398 11.2047 -0.0112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00581122 > 15.5489 > 9.87945e-05 > 1 > ZINC00581122-437 $$$$ ZINC00581180 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.5598 -8.0512 2.4047 C 0 0 0 0 0 0 -0.2472 -6.6518 1.8932 C 0 0 0 0 0 0 0.6552 -6.0049 2.4180 O 0 0 0 0 0 0 -1.0241 -6.2015 0.8941 N 0 0 0 0 0 0 -0.9383 -4.9556 0.2200 C 0 0 0 0 0 0 -2.1296 -4.3918 -0.2824 C 0 0 0 0 0 0 -2.0990 -3.1697 -0.9803 C 0 0 0 0 0 0 -0.8748 -2.5062 -1.1884 C 0 0 0 0 0 0 0.3283 -3.0652 -0.6996 C 0 0 0 0 0 0 0.2914 -4.2958 -0.0104 C 0 0 0 0 0 0 1.6447 -2.3879 -0.9386 C 0 0 0 0 0 0 2.6522 -3.0346 -1.2195 O 0 0 0 0 0 0 1.6263 -1.0601 -0.7568 N 0 0 0 0 0 0 2.6920 -0.2367 -0.9321 N 0 0 0 0 0 0 2.6085 1.0019 -0.5829 C 0 0 0 0 0 0 1.4885 1.6228 0.1493 C 0 0 0 0 0 0 0.9428 1.0320 1.3124 C 0 0 0 0 0 0 -0.1222 1.6489 1.9984 C 0 0 0 0 0 0 -0.6541 2.8764 1.5339 C 0 0 0 0 0 0 -0.0949 3.4651 0.3833 C 0 0 0 0 0 0 0.9695 2.8527 -0.3029 C 0 0 0 0 0 0 -0.6069 4.6465 -0.0567 O 0 0 0 0 0 0 -1.6940 3.5567 2.1323 O 0 0 0 0 0 0 -2.2657 2.9992 3.3071 C 0 0 0 0 0 0 -0.4926 -8.7792 1.5965 H 0 0 0 0 0 0 0.1525 -8.3383 3.1789 H 0 0 0 0 0 0 -1.5608 -8.0879 2.8340 H 0 0 0 0 0 0 -1.7937 -6.7948 0.6313 H 0 0 0 0 0 0 -3.0774 -4.8879 -0.1320 H 0 0 0 0 0 0 -3.0156 -2.7449 -1.3635 H 0 0 0 0 0 0 -0.8639 -1.5798 -1.7452 H 0 0 0 0 0 0 1.2221 -4.7246 0.3370 H 0 0 0 0 0 0 0.7699 -0.6215 -0.4572 H 0 0 0 0 0 0 3.4372 1.6568 -0.8553 H 0 0 0 0 0 0 1.3508 0.1056 1.6938 H 0 0 0 0 0 0 -0.5080 1.1631 2.8816 H 0 0 0 0 0 0 1.3774 3.3298 -1.1828 H 0 0 0 0 0 0 -1.3036 4.9135 0.5287 H 0 0 0 0 0 0 -2.7015 2.0183 3.1121 H 0 0 0 0 0 0 -1.5296 2.9151 4.1078 H 0 0 0 0 0 0 -3.0651 3.6494 3.6625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00581180 > 7.33131 > 6.22378e-05 > 1 > ZINC00581180-438 $$$$ ZINC00581181 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.1859 1.5560 -1.5541 C 0 0 0 0 0 0 -1.0566 0.0826 -1.9154 C 0 0 0 0 0 0 -1.5983 -0.3375 -2.9340 O 0 0 0 0 0 0 -0.3608 -0.6762 -1.0522 N 0 0 0 0 0 0 -0.0663 -2.0622 -1.1430 C 0 0 0 0 0 0 0.1220 -2.7746 0.0598 C 0 0 0 0 0 0 0.4434 -4.1447 0.0332 C 0 0 0 0 0 0 0.5857 -4.8126 -1.1979 C 0 0 0 0 0 0 0.4065 -4.1105 -2.4119 C 0 0 0 0 0 0 0.0967 -2.7341 -2.3774 C 0 0 0 0 0 0 0.5864 -4.7970 -3.7334 C 0 0 0 0 0 0 1.1396 -4.2287 -4.6739 O 0 0 0 0 0 0 0.0577 -6.0278 -3.8046 N 0 0 0 0 0 0 0.1177 -6.8215 -4.9010 N 0 0 0 0 0 0 -0.4642 -7.9654 -4.8359 C 0 0 0 0 0 0 -0.4646 -8.9063 -5.9664 C 0 0 0 0 0 0 0.1604 -8.5931 -7.1958 C 0 0 0 0 0 0 0.1451 -9.5125 -8.2639 C 0 0 0 0 0 0 -0.4980 -10.7656 -8.1183 C 0 0 0 0 0 0 -1.1175 -11.0699 -6.8912 C 0 0 0 0 0 0 -1.1050 -10.1547 -5.8233 C 0 0 0 0 0 0 -1.7338 -12.2757 -6.7561 O 0 0 0 0 0 0 -0.5676 -11.7308 -9.1014 O 0 0 0 0 0 0 0.0422 -11.4492 -10.3529 C 0 0 0 0 0 0 -1.7335 1.6749 -0.6195 H 0 0 0 0 0 0 -0.2022 2.0138 -1.4508 H 0 0 0 0 0 0 -1.7276 2.0903 -2.3354 H 0 0 0 0 0 0 -0.0587 -0.2161 -0.2094 H 0 0 0 0 0 0 0.0173 -2.2781 1.0135 H 0 0 0 0 0 0 0.5887 -4.6817 0.9595 H 0 0 0 0 0 0 0.8559 -5.8589 -1.2024 H 0 0 0 0 0 0 -0.0099 -2.2043 -3.3145 H 0 0 0 0 0 0 -0.4361 -6.3923 -3.0061 H 0 0 0 0 0 0 -0.9805 -8.2685 -3.9233 H 0 0 0 0 0 0 0.6565 -7.6411 -7.3285 H 0 0 0 0 0 0 0.6344 -9.2298 -9.1831 H 0 0 0 0 0 0 -1.5913 -10.4217 -4.8964 H 0 0 0 0 0 0 -1.6425 -12.7507 -7.5719 H 0 0 0 0 0 0 -0.0980 -12.2985 -11.0216 H 0 0 0 0 0 0 -0.4085 -10.5774 -10.8292 H 0 0 0 0 0 0 1.1159 -11.2881 -10.2462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00581181 > 2.31654 > 0.000118401 > 1 > ZINC00581181-439 $$$$ ZINC00581954 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.4464 2.3074 5.7323 C 0 0 0 0 0 0 0.4320 3.1563 4.9784 C 0 0 0 0 0 0 0.6761 4.3425 4.7755 O 0 0 0 0 0 0 -0.6769 2.5165 4.5691 N 0 0 0 0 0 0 -1.7967 3.0242 3.8549 C 0 0 0 0 0 0 -2.1290 4.3986 3.7893 C 0 0 0 0 0 0 -3.2663 4.8243 3.0758 C 0 0 0 0 0 0 -4.0905 3.8860 2.4121 C 0 0 0 0 0 0 -3.7736 2.5142 2.5036 C 0 0 0 0 0 0 -2.6369 2.0874 3.2173 C 0 0 0 0 0 0 -5.3118 4.3210 1.6520 C 0 0 0 0 0 0 -6.2982 3.5904 1.5667 O 0 0 0 0 0 0 -5.1981 5.5042 1.0320 N 0 0 0 0 0 0 -6.1738 6.0900 0.2909 N 0 0 0 0 0 0 -5.9433 7.2174 -0.2914 C 0 0 0 0 0 0 -4.6474 7.9215 -0.3351 C 0 0 0 0 0 0 -4.6012 9.2967 -0.0281 C 0 0 0 0 0 0 -3.3779 9.9959 -0.0596 C 0 0 0 0 0 0 -2.1781 9.3317 -0.4111 C 0 0 0 0 0 0 -2.2318 7.9572 -0.7353 C 0 0 0 0 0 0 -3.4547 7.2588 -0.7026 C 0 0 0 0 0 0 -0.8650 10.0407 -0.4555 C 0 0 0 0 0 0 0.1902 9.4959 -0.7826 O 0 0 0 0 0 0 -0.9528 11.3352 -0.1011 O 0 0 0 0 0 0 0.2197 12.1307 -0.0921 C 0 0 0 0 0 0 1.8239 1.5066 5.0967 H 0 0 0 0 0 0 2.2932 2.9188 6.0461 H 0 0 0 0 0 0 0.9955 1.8708 6.6234 H 0 0 0 0 0 0 -0.6965 1.5274 4.7565 H 0 0 0 0 0 0 -1.5324 5.1459 4.2912 H 0 0 0 0 0 0 -3.5018 5.8785 3.0595 H 0 0 0 0 0 0 -4.4090 1.7849 2.0199 H 0 0 0 0 0 0 -2.4184 1.0306 3.2640 H 0 0 0 0 0 0 -4.3342 6.0180 1.1125 H 0 0 0 0 0 0 -6.7820 7.7060 -0.7887 H 0 0 0 0 0 0 -5.5054 9.8230 0.2446 H 0 0 0 0 0 0 -3.3744 11.0479 0.1885 H 0 0 0 0 0 0 -1.3292 7.4318 -1.0173 H 0 0 0 0 0 0 -3.4728 6.2123 -0.9748 H 0 0 0 0 0 0 0.6681 12.1733 -1.0856 H 0 0 0 0 0 0 -0.0226 13.1474 0.2166 H 0 0 0 0 0 0 0.9564 11.7288 0.6049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00581954 > 18.2923 > 6.05055e-05 > 1 > ZINC00581954-440 $$$$ ZINC00581973 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.7330 5.5206 0.2529 C 0 0 0 0 0 0 5.1420 4.0701 -0.0435 C 0 0 0 0 0 0 6.3204 3.6210 0.8331 C 0 0 0 0 0 0 3.9589 3.1201 0.0833 C 0 0 0 0 0 0 3.5052 2.4010 -1.0417 C 0 0 0 0 0 0 2.4130 1.5188 -0.9336 C 0 0 0 0 0 0 1.7601 1.3376 0.3092 C 0 0 0 0 0 0 2.2104 2.0664 1.4304 C 0 0 0 0 0 0 3.3026 2.9478 1.3202 C 0 0 0 0 0 0 0.6412 0.4814 0.4959 N 0 0 0 0 0 0 0.1774 -0.5053 -0.2892 C 0 0 0 0 0 0 0.7308 -0.9247 -1.3037 O 0 0 0 0 0 0 -1.0640 -1.1758 0.2271 C 0 0 0 0 0 0 -2.0883 -0.4338 0.8589 C 0 0 0 0 0 0 -3.2513 -1.0770 1.3260 C 0 0 0 0 0 0 -3.4152 -2.4710 1.1627 C 0 0 0 0 0 0 -2.3985 -3.2080 0.5202 C 0 0 0 0 0 0 -1.2371 -2.5648 0.0495 C 0 0 0 0 0 0 -4.5091 -3.1276 1.5940 N 0 0 0 0 0 0 -5.9589 -2.5462 2.3170 S 0 0 0 0 0 0 -6.7514 -3.7481 2.5995 O 0 0 0 0 0 0 -5.5610 -1.6203 3.3844 O 0 0 0 0 0 0 -6.7560 -1.6184 0.9712 C 0 0 0 0 0 0 5.5699 6.2031 0.1034 H 0 0 0 0 0 0 3.9266 5.8399 -0.4082 H 0 0 0 0 0 0 4.3875 5.6418 1.2796 H 0 0 0 0 0 0 5.4832 4.0385 -1.0795 H 0 0 0 0 0 0 6.6284 2.6060 0.5798 H 0 0 0 0 0 0 7.1844 4.2709 0.6932 H 0 0 0 0 0 0 6.0649 3.6347 1.8928 H 0 0 0 0 0 0 3.9908 2.5209 -1.9992 H 0 0 0 0 0 0 2.0921 0.9967 -1.8225 H 0 0 0 0 0 0 1.7276 1.9532 2.3900 H 0 0 0 0 0 0 3.6360 3.4921 2.1915 H 0 0 0 0 0 0 0.1338 0.5983 1.3570 H 0 0 0 0 0 0 -1.9990 0.6356 0.9835 H 0 0 0 0 0 0 -4.0055 -0.4804 1.8166 H 0 0 0 0 0 0 -2.4989 -4.2738 0.3741 H 0 0 0 0 0 0 -0.4700 -3.1414 -0.4493 H 0 0 0 0 0 0 -4.4518 -4.1337 1.5950 H 0 0 0 0 0 0 -6.9340 -2.2900 0.1347 H 0 0 0 0 0 0 -7.7039 -1.2332 1.3416 H 0 0 0 0 0 0 -6.1167 -0.7939 0.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 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 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC00581973 > -47.9397 > 0.000105545 > 1 > ZINC00581973-441 $$$$ ZINC00582103 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -13.5988 1.2732 -1.2757 C 0 0 0 0 0 0 -12.1582 0.8812 -0.9780 C 0 0 0 0 0 0 -11.2460 1.6196 -1.3389 O 0 0 0 0 0 0 -11.9856 -0.2926 -0.3476 N 0 0 0 0 0 0 -10.7679 -0.8920 0.0692 C 0 0 0 0 0 0 -10.7174 -2.2999 0.1389 C 0 0 0 0 0 0 -9.5463 -2.9499 0.5718 C 0 0 0 0 0 0 -8.4176 -2.1959 0.9454 C 0 0 0 0 0 0 -8.4556 -0.7838 0.8877 C 0 0 0 0 0 0 -9.6373 -0.1389 0.4643 C 0 0 0 0 0 0 -7.2748 0.0372 1.3140 C 0 0 0 0 0 0 -7.4229 1.0769 1.9544 O 0 0 0 0 0 0 -6.0873 -0.4284 0.8985 N 0 0 0 0 0 0 -4.8970 0.1530 1.1838 N 0 0 0 0 0 0 -3.8423 -0.3818 0.6811 C 0 0 0 0 0 0 -2.4973 0.1630 0.9232 C 0 0 0 0 0 0 -2.2943 1.3158 1.7171 C 0 0 0 0 0 0 -0.9941 1.8108 1.9363 C 0 0 0 0 0 0 0.1174 1.1612 1.3688 C 0 0 0 0 0 0 -0.0796 0.0178 0.5517 C 0 0 0 0 0 0 -1.3807 -0.4790 0.3455 C 0 0 0 0 0 0 0.9805 -0.6286 -0.0422 O 0 0 0 0 0 0 2.1862 0.1278 -0.0749 C 0 0 0 0 0 0 2.4348 0.7577 1.3045 C 0 0 0 0 0 0 1.3769 1.6582 1.6132 O 0 0 0 0 0 0 -14.1825 1.3177 -0.3564 H 0 0 0 0 0 0 -13.6332 2.2563 -1.7464 H 0 0 0 0 0 0 -14.0589 0.5556 -1.9547 H 0 0 0 0 0 0 -12.8182 -0.8395 -0.2030 H 0 0 0 0 0 0 -11.5743 -2.8941 -0.1433 H 0 0 0 0 0 0 -9.5175 -4.0286 0.6249 H 0 0 0 0 0 0 -7.5339 -2.7080 1.2986 H 0 0 0 0 0 0 -9.6606 0.9426 0.4515 H 0 0 0 0 0 0 -6.0637 -1.2523 0.3201 H 0 0 0 0 0 0 -3.9238 -1.2691 0.0508 H 0 0 0 0 0 0 -3.1348 1.8273 2.1662 H 0 0 0 0 0 0 -0.8475 2.6879 2.5493 H 0 0 0 0 0 0 -1.5115 -1.3563 -0.2706 H 0 0 0 0 0 0 3.0102 -0.5325 -0.3455 H 0 0 0 0 0 0 2.1209 0.8966 -0.8462 H 0 0 0 0 0 0 2.5043 -0.0110 2.0756 H 0 0 0 0 0 0 3.3772 1.3056 1.3083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00582103 > 14.7889 > 0.000100006 > 1 > ZINC00582103-442 $$$$ ZINC00582152 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.5555 -8.3012 2.0752 C 0 0 0 0 0 0 -0.1972 -6.8766 1.6753 C 0 0 0 0 0 0 0.8076 -6.3527 2.1481 O 0 0 0 0 0 0 -1.0478 -6.2707 0.8301 N 0 0 0 0 0 0 -0.9549 -4.9649 0.2806 C 0 0 0 0 0 0 -2.1556 -4.3051 -0.0548 C 0 0 0 0 0 0 -2.1256 -3.0191 -0.6263 C 0 0 0 0 0 0 -0.8933 -2.3852 -0.8738 C 0 0 0 0 0 0 0.3190 -3.0371 -0.5498 C 0 0 0 0 0 0 0.2812 -4.3313 0.0117 C 0 0 0 0 0 0 1.6424 -2.3891 -0.8302 C 0 0 0 0 0 0 2.6014 -3.0462 -1.2316 O 0 0 0 0 0 0 1.6913 -1.0784 -0.5525 N 0 0 0 0 0 0 2.7855 -0.2908 -0.7188 N 0 0 0 0 0 0 2.7498 0.9460 -0.3565 C 0 0 0 0 0 0 1.6372 1.6157 0.3441 C 0 0 0 0 0 0 1.0317 1.0456 1.4874 C 0 0 0 0 0 0 -0.0287 1.7085 2.1319 C 0 0 0 0 0 0 -0.4778 2.9471 1.6421 C 0 0 0 0 0 0 0.1223 3.5437 0.5167 C 0 0 0 0 0 0 1.1893 2.8692 -0.1273 C 0 0 0 0 0 0 -0.3881 4.7627 0.1202 O 0 0 0 0 0 0 0.2014 5.4003 -1.0040 C 0 0 0 0 0 0 -1.5038 3.5963 2.2542 O 0 0 0 0 0 0 -0.6360 -8.9385 1.1947 H 0 0 0 0 0 0 0.2161 -8.7167 2.7243 H 0 0 0 0 0 0 -1.5012 -8.3212 2.6164 H 0 0 0 0 0 0 -1.8829 -6.7854 0.6042 H 0 0 0 0 0 0 -3.1102 -4.7763 0.1284 H 0 0 0 0 0 0 -3.0501 -2.5213 -0.8810 H 0 0 0 0 0 0 -0.8871 -1.4065 -1.3321 H 0 0 0 0 0 0 1.2169 -4.8282 0.2305 H 0 0 0 0 0 0 0.8711 -0.6303 -0.1752 H 0 0 0 0 0 0 3.6159 1.5629 -0.5994 H 0 0 0 0 0 0 1.3853 0.1040 1.8849 H 0 0 0 0 0 0 -0.4932 1.2731 3.0050 H 0 0 0 0 0 0 1.6719 3.2940 -0.9943 H 0 0 0 0 0 0 -0.3035 6.3491 -1.1858 H 0 0 0 0 0 0 1.2567 5.6169 -0.8322 H 0 0 0 0 0 0 0.0983 4.7949 -1.9056 H 0 0 0 0 0 0 -1.6602 4.4154 1.8033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00582152 > 6.25323 > 7.86973e-05 > 1 > ZINC00582152-443 $$$$ ZINC00582153 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.5889 11.6030 -1.5038 C 0 0 0 0 0 0 -4.2049 10.1764 -1.1362 C 0 0 0 0 0 0 -3.1791 9.6890 -1.6028 O 0 0 0 0 0 0 -5.0575 9.5269 -0.3263 N 0 0 0 0 0 0 -4.9413 8.2093 0.1895 C 0 0 0 0 0 0 -6.1302 7.5047 0.4718 C 0 0 0 0 0 0 -6.0768 6.2052 1.0101 C 0 0 0 0 0 0 -4.8329 5.6023 1.2771 C 0 0 0 0 0 0 -3.6330 6.2993 1.0065 C 0 0 0 0 0 0 -3.6945 7.6064 0.4782 C 0 0 0 0 0 0 -2.2994 5.6870 1.3164 C 0 0 0 0 0 0 -1.3892 6.3590 1.7989 O 0 0 0 0 0 0 -2.1833 4.3938 0.9789 N 0 0 0 0 0 0 -1.0708 3.6480 1.1853 N 0 0 0 0 0 0 -1.0828 2.4358 0.7595 C 0 0 0 0 0 0 0.0680 1.5340 0.9309 C 0 0 0 0 0 0 1.2495 1.9591 1.5813 C 0 0 0 0 0 0 2.3338 1.0752 1.7329 C 0 0 0 0 0 0 2.2412 -0.2355 1.2346 C 0 0 0 0 0 0 1.0766 -0.6825 0.5819 C 0 0 0 0 0 0 -0.0116 0.2134 0.4337 C 0 0 0 0 0 0 1.0872 -1.9861 0.1289 O 0 0 0 0 0 0 -0.0645 -2.4686 -0.5474 C 0 0 0 0 0 0 3.2815 -1.1005 1.3745 O 0 0 0 0 0 0 -4.7028 12.2130 -0.6077 H 0 0 0 0 0 0 -3.8142 12.0547 -2.1244 H 0 0 0 0 0 0 -5.5234 11.6164 -2.0643 H 0 0 0 0 0 0 -5.9095 10.0144 -0.1034 H 0 0 0 0 0 0 -7.0931 7.9525 0.2739 H 0 0 0 0 0 0 -6.9926 5.6741 1.2262 H 0 0 0 0 0 0 -4.8077 4.6138 1.7130 H 0 0 0 0 0 0 -2.7688 8.1379 0.3018 H 0 0 0 0 0 0 -2.9583 3.9399 0.5239 H 0 0 0 0 0 0 -1.9646 2.0427 0.2507 H 0 0 0 0 0 0 1.3337 2.9654 1.9683 H 0 0 0 0 0 0 3.2353 1.4024 2.2302 H 0 0 0 0 0 0 -0.9180 -0.0981 -0.0612 H 0 0 0 0 0 0 -0.2662 -1.8933 -1.4521 H 0 0 0 0 0 0 0.1007 -3.5038 -0.8462 H 0 0 0 0 0 0 -0.9436 -2.4488 0.0982 H 0 0 0 0 0 0 3.0432 -1.9280 0.9789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00582153 > 2.15934 > 9.1389e-05 > 1 > ZINC00582153-444 $$$$ ZINC00582183 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.2533 9.6845 0.2562 C 0 0 0 0 0 0 -6.5735 8.2346 0.5929 C 0 0 0 0 0 0 -7.3315 7.9886 1.5268 O 0 0 0 0 0 0 -5.9663 7.3082 -0.1683 N 0 0 0 0 0 0 -6.0754 5.8924 -0.1057 C 0 0 0 0 0 0 -7.1973 5.2204 0.4347 C 0 0 0 0 0 0 -7.2490 3.8129 0.4394 C 0 0 0 0 0 0 -6.1835 3.0523 -0.0864 C 0 0 0 0 0 0 -5.0748 3.7245 -0.6512 C 0 0 0 0 0 0 -5.0243 5.1323 -0.6610 C 0 0 0 0 0 0 -6.2609 1.5521 -0.0751 C 0 0 0 0 0 0 -7.3375 0.9704 -0.1987 O 0 0 0 0 0 0 -5.0936 0.9326 0.1513 N 0 0 0 0 0 0 -4.9278 -0.4142 0.2070 N 0 0 0 0 0 0 -3.7738 -0.9075 0.5036 C 0 0 0 0 0 0 -2.5829 -0.1433 0.9215 C 0 0 0 0 0 0 -2.6517 0.8527 1.9230 C 0 0 0 0 0 0 -1.4953 1.5596 2.3049 C 0 0 0 0 0 0 -0.2571 1.2714 1.7018 C 0 0 0 0 0 0 -0.1813 0.2768 0.6924 C 0 0 0 0 0 0 -1.3392 -0.4340 0.3228 C 0 0 0 0 0 0 1.0081 -0.0183 0.0665 O 0 0 0 0 0 0 2.0271 0.9601 0.2440 C 0 0 0 0 0 0 2.0933 1.3722 1.7230 C 0 0 0 0 0 0 0.8583 1.9679 2.1054 O 0 0 0 0 0 0 -5.1925 9.8869 0.4024 H 0 0 0 0 0 0 -6.5184 9.9065 -0.7774 H 0 0 0 0 0 0 -6.8189 10.3565 0.9025 H 0 0 0 0 0 0 -5.3111 7.6659 -0.8435 H 0 0 0 0 0 0 -8.0366 5.7655 0.8416 H 0 0 0 0 0 0 -8.1147 3.3122 0.8512 H 0 0 0 0 0 0 -4.2619 3.1684 -1.0952 H 0 0 0 0 0 0 -4.1669 5.6225 -1.0987 H 0 0 0 0 0 0 -4.2664 1.4886 0.3001 H 0 0 0 0 0 0 -3.6583 -1.9896 0.4302 H 0 0 0 0 0 0 -3.5890 1.0671 2.4180 H 0 0 0 0 0 0 -1.5519 2.3147 3.0756 H 0 0 0 0 0 0 -1.2664 -1.1956 -0.4403 H 0 0 0 0 0 0 2.9803 0.5393 -0.0764 H 0 0 0 0 0 0 1.8256 1.8243 -0.3906 H 0 0 0 0 0 0 2.3013 0.5094 2.3575 H 0 0 0 0 0 0 2.8968 2.0915 1.8820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00582183 > 23.1654 > 4.90859e-05 > 1 > ZINC00582183-445 $$$$ ZINC00582398 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.9945 13.5318 -1.2099 C 0 0 0 0 0 0 -5.5741 12.0912 -0.9534 C 0 0 0 0 0 0 -4.5370 11.6672 -1.4558 O 0 0 0 0 0 0 -6.4086 11.3596 -0.1964 N 0 0 0 0 0 0 -6.2573 10.0095 0.2156 C 0 0 0 0 0 0 -7.4267 9.2528 0.4379 C 0 0 0 0 0 0 -7.3382 7.9170 0.8730 C 0 0 0 0 0 0 -6.0785 7.3293 1.0963 C 0 0 0 0 0 0 -4.8980 8.0781 0.8853 C 0 0 0 0 0 0 -4.9947 9.4203 0.4608 C 0 0 0 0 0 0 -3.5486 7.4803 1.1509 C 0 0 0 0 0 0 -2.6553 8.1346 1.6857 O 0 0 0 0 0 0 -3.3933 6.2209 0.7163 N 0 0 0 0 0 0 -2.2566 5.5006 0.8712 N 0 0 0 0 0 0 -2.2223 4.3223 0.3589 C 0 0 0 0 0 0 -1.0487 3.4264 0.4557 C 0 0 0 0 0 0 -1.1593 2.1652 -0.1697 C 0 0 0 0 0 0 -0.0973 1.2454 -0.1297 C 0 0 0 0 0 0 1.0940 1.5746 0.5387 C 0 0 0 0 0 0 1.2357 2.8315 1.1752 C 0 0 0 0 0 0 0.1629 3.7542 1.1312 C 0 0 0 0 0 0 0.3362 4.9596 1.7569 O 0 0 0 0 0 0 2.3772 3.2178 1.8485 O 0 0 0 0 0 0 3.4758 2.3214 1.8977 C 0 0 0 0 0 0 -6.1225 14.0676 -0.2695 H 0 0 0 0 0 0 -5.2323 14.0495 -1.7933 H 0 0 0 0 0 0 -6.9298 13.5647 -1.7682 H 0 0 0 0 0 0 -7.2726 11.8063 0.0630 H 0 0 0 0 0 0 -8.4013 9.6882 0.2722 H 0 0 0 0 0 0 -8.2393 7.3458 1.0437 H 0 0 0 0 0 0 -6.0271 6.3107 1.4535 H 0 0 0 0 0 0 -4.0840 9.9894 0.3296 H 0 0 0 0 0 0 -4.1537 5.7784 0.2253 H 0 0 0 0 0 0 -3.0932 3.9454 -0.1801 H 0 0 0 0 0 0 -2.0653 1.8893 -0.6899 H 0 0 0 0 0 0 -0.1952 0.2839 -0.6129 H 0 0 0 0 0 0 1.8878 0.8441 0.5492 H 0 0 0 0 0 0 -0.4190 5.5287 1.6572 H 0 0 0 0 0 0 3.8504 2.0942 0.8988 H 0 0 0 0 0 0 4.2894 2.7834 2.4569 H 0 0 0 0 0 0 3.2113 1.3940 2.4073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00582398 > 17.349 > 6.85857e-05 > 1 > ZINC00582398-446 $$$$ ZINC00582562 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.7900 -1.0540 -0.5163 C 0 0 0 0 0 0 4.5620 -0.0070 0.5549 C 0 0 0 0 0 0 5.2668 -0.0624 1.7730 C 0 0 0 0 0 0 5.0436 0.9161 2.7599 C 0 0 0 0 0 0 4.1245 1.9630 2.5356 C 0 0 0 0 0 0 3.4210 2.0270 1.3090 C 0 0 0 0 0 0 3.6344 1.0286 0.3332 C 0 0 0 0 0 0 2.5667 3.0403 1.0793 N 0 0 0 0 0 0 2.2347 3.8370 -0.4122 S 0 0 0 0 0 0 1.7240 5.1624 -0.0355 O 0 0 0 0 0 0 1.4003 2.9019 -1.1819 O 0 0 0 0 0 0 3.8539 3.9903 -1.1875 C 0 0 0 0 0 0 4.1094 3.2125 -2.3358 C 0 0 0 0 0 0 5.3668 3.2612 -2.9732 C 0 0 0 0 0 0 6.3763 4.0967 -2.4444 C 0 0 0 0 0 0 6.1243 4.8729 -1.2955 C 0 0 0 0 0 0 4.8692 4.8224 -0.6555 C 0 0 0 0 0 0 4.6514 5.7605 0.7807 Cl 0 0 0 0 0 0 5.6275 2.3832 -4.1590 C 0 0 0 0 0 0 5.1212 1.2740 -4.2644 O 0 0 0 0 0 0 6.3872 2.8990 -5.1157 N 0 0 0 0 0 0 3.9142 3.0127 3.6137 C 0 0 0 0 0 0 3.9707 -1.7732 -0.5201 H 0 0 0 0 0 0 4.8418 -0.5888 -1.5019 H 0 0 0 0 0 0 5.7217 -1.5954 -0.3507 H 0 0 0 0 0 0 5.9764 -0.8562 1.9582 H 0 0 0 0 0 0 5.5879 0.8587 3.6912 H 0 0 0 0 0 0 3.0856 1.0465 -0.5974 H 0 0 0 0 0 0 2.3726 3.6313 1.8695 H 0 0 0 0 0 0 3.3369 2.5613 -2.7210 H 0 0 0 0 0 0 7.3573 4.1269 -2.8966 H 0 0 0 0 0 0 6.9048 5.4980 -0.8863 H 0 0 0 0 0 0 6.7374 3.8382 -5.0359 H 0 0 0 0 0 0 6.5487 2.3377 -5.9364 H 0 0 0 0 0 0 2.8735 3.0204 3.9390 H 0 0 0 0 0 0 4.5359 2.8166 4.4875 H 0 0 0 0 0 0 4.1701 4.0035 3.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00582562 > -36.0017 > 9.26874e-05 > 1 > ZINC00582562-447 $$$$ ZINC00585137 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.2101 5.1168 0.9916 C 0 0 0 0 0 0 -6.3916 5.8830 0.9432 C 0 0 0 0 0 0 -7.4178 5.5285 0.0469 C 0 0 0 0 0 0 -7.2681 4.4190 -0.8062 C 0 0 0 0 0 0 -6.0864 3.6534 -0.7549 C 0 0 0 0 0 0 -5.0462 4.0015 0.1329 C 0 0 0 0 0 0 -3.9035 3.2010 0.1611 N 0 0 0 0 0 0 -2.7598 3.7482 0.0348 C 0 0 0 0 0 0 -1.4579 3.0308 0.0632 C 0 0 0 0 0 0 -0.2799 3.7920 -0.1150 C 0 0 0 0 0 0 0.9889 3.1818 -0.0994 C 0 0 0 0 0 0 1.1002 1.7949 0.0956 C 0 0 0 0 0 0 -0.0616 1.0200 0.2749 C 0 0 0 0 0 0 -1.3343 1.6265 0.2601 C 0 0 0 0 0 0 -2.4241 0.8208 0.4411 O 0 0 0 0 0 0 2.3349 1.2160 0.1087 O 0 0 0 0 0 0 -8.9252 6.4985 -0.0076 S 0 0 0 0 0 0 -8.6405 7.8356 0.5334 O 0 0 0 0 0 0 -9.5446 6.3281 -1.3298 O 0 0 0 0 0 0 -9.9428 5.6986 1.1347 N 0 0 0 0 0 0 -10.5611 4.4083 0.8201 C 0 0 0 0 0 0 -10.4943 3.6102 2.1244 C 0 0 0 0 0 0 -10.4927 4.6865 3.2069 C 0 0 0 0 0 0 -9.7018 5.8318 2.5725 C 0 0 0 0 0 0 -4.4378 5.3888 1.6967 H 0 0 0 0 0 0 -6.5212 6.7387 1.5898 H 0 0 0 0 0 0 -8.0607 4.1633 -1.4942 H 0 0 0 0 0 0 -5.9778 2.7986 -1.4074 H 0 0 0 0 0 0 -2.6894 4.8304 -0.1135 H 0 0 0 0 0 0 -0.3381 4.8600 -0.2676 H 0 0 0 0 0 0 1.8796 3.7783 -0.2376 H 0 0 0 0 0 0 0.0081 -0.0471 0.4259 H 0 0 0 0 0 0 -3.2295 1.3305 0.4099 H 0 0 0 0 0 0 2.3166 0.2802 0.2408 H 0 0 0 0 0 0 -11.5921 4.5820 0.5086 H 0 0 0 0 0 0 -10.0447 3.9054 0.0020 H 0 0 0 0 0 0 -9.5619 3.0450 2.1635 H 0 0 0 0 0 0 -11.3189 2.9043 2.2291 H 0 0 0 0 0 0 -10.0606 4.3440 4.1477 H 0 0 0 0 0 0 -11.5148 5.0122 3.4058 H 0 0 0 0 0 0 -8.6361 5.7222 2.7750 H 0 0 0 0 0 0 -10.0158 6.8149 2.9265 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00585137 > 21.2476 > 6.24154e-05 > 1 > ZINC00585137-448 $$$$ ZINC00588371 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.0298 3.3511 -2.9291 C 0 0 0 0 0 0 -1.2341 3.2261 -1.6373 C 0 0 0 0 0 0 -1.0368 4.1981 -0.9148 O 0 0 0 0 0 0 -0.7839 1.9451 -1.3399 N 0 0 0 0 0 0 0.2092 1.5078 -0.0169 S 0 0 0 0 0 0 0.2982 0.0405 -0.0542 O 0 0 0 0 0 0 1.4290 2.3269 -0.0702 O 0 0 0 0 0 0 -0.7685 1.9809 1.4102 C 0 0 0 0 0 0 -0.5449 3.2207 2.0374 C 0 0 0 0 0 0 -1.3184 3.5879 3.1563 C 0 0 0 0 0 0 -2.3070 2.7070 3.6636 C 0 0 0 0 0 0 -2.5252 1.4714 3.0175 C 0 0 0 0 0 0 -1.7554 1.1032 1.8962 C 0 0 0 0 0 0 -3.1163 3.0265 4.7565 N 0 0 0 0 0 0 -2.5924 3.5068 5.8140 C 0 0 0 0 0 0 -3.3345 3.9069 7.0385 C 0 0 0 0 0 0 -2.5820 4.4027 8.1257 C 0 0 0 0 0 0 -3.2120 4.8007 9.3177 C 0 0 0 0 0 0 -4.6089 4.7084 9.4401 C 0 0 0 0 0 0 -5.3915 4.2159 8.3679 C 0 0 0 0 0 0 -4.7493 3.8176 7.1715 C 0 0 0 0 0 0 -5.5292 3.3465 6.1500 O 0 0 0 0 0 0 -6.7658 4.0987 8.4192 O 0 0 0 0 0 0 -7.4381 4.4923 9.6051 C 0 0 0 0 0 0 -2.9372 2.7496 -2.8805 H 0 0 0 0 0 0 -2.3176 4.3898 -3.0944 H 0 0 0 0 0 0 -1.4318 3.0247 -3.7797 H 0 0 0 0 0 0 -1.0169 1.1392 -1.9106 H 0 0 0 0 0 0 0.2054 3.8901 1.6409 H 0 0 0 0 0 0 -1.1519 4.5555 3.6071 H 0 0 0 0 0 0 -3.2850 0.7967 3.3860 H 0 0 0 0 0 0 -1.9145 0.1528 1.4086 H 0 0 0 0 0 0 -1.5080 3.6445 5.8670 H 0 0 0 0 0 0 -1.5064 4.4817 8.0540 H 0 0 0 0 0 0 -2.6231 5.1779 10.1415 H 0 0 0 0 0 0 -5.0581 5.0227 10.3693 H 0 0 0 0 0 0 -4.9949 3.1156 5.3972 H 0 0 0 0 0 0 -7.1187 3.8965 10.4611 H 0 0 0 0 0 0 -7.2822 5.5503 9.8196 H 0 0 0 0 0 0 -8.5093 4.3369 9.4776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00588371 > -16.7546 > 0.000126989 > 1 > ZINC00588371-449 $$$$ ZINC00594085 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.0016 12.3030 -4.3776 C 0 0 0 0 0 0 2.0766 10.8334 -3.9365 C 0 0 0 0 0 0 3.3861 10.1639 -4.3798 C 0 0 0 0 0 0 1.8798 10.7061 -2.1085 S 0 0 0 0 0 0 1.3371 11.9685 -1.5934 O 0 0 0 0 0 0 3.0905 10.1081 -1.5311 O 0 0 0 0 0 0 0.6193 9.5614 -1.9753 N 0 0 1 0 0 0 0.9031 8.1372 -1.7743 C 0 0 0 0 0 0 0.6719 7.7088 -0.3093 C 0 0 2 0 0 0 -0.3632 7.9430 -0.0564 H 0 0 0 0 0 0 1.5612 8.4609 0.6956 C 0 0 0 0 0 0 0.8443 6.2027 -0.1601 C 0 0 0 0 0 0 -0.2567 5.3920 0.1846 C 0 0 0 0 0 0 -0.0991 3.9990 0.3192 C 0 0 0 0 0 0 1.1564 3.3852 0.1131 C 0 0 0 0 0 0 2.2535 4.2053 -0.2317 C 0 0 0 0 0 0 2.1025 5.5987 -0.3667 C 0 0 0 0 0 0 1.3180 1.9258 0.2539 C 0 0 0 0 0 0 0.6930 1.2301 1.3280 C 0 0 0 0 0 0 0.8310 -0.1683 1.4869 C 0 0 0 0 0 0 1.6125 -0.8375 0.5356 C 0 0 0 0 0 0 2.2280 -0.1903 -0.5122 C 0 0 0 0 0 0 2.0999 1.1976 -0.6811 C 0 0 0 0 0 0 2.9132 -1.0992 -1.2670 O 0 0 0 0 0 0 2.7478 -2.3432 -0.7134 C 0 0 0 0 0 0 3.2267 -3.3896 -1.1369 O 0 0 0 0 0 0 1.9419 -2.1756 0.4026 N 0 0 0 0 0 0 1.6655 -2.9413 0.9955 H 0 0 0 0 0 0 2.7851 12.8942 -3.9018 H 0 0 0 0 0 0 2.1122 12.4024 -5.4573 H 0 0 0 0 0 0 1.0442 12.7465 -4.1013 H 0 0 0 0 0 0 1.2354 10.2989 -4.3745 H 0 0 0 0 0 0 3.4130 9.1194 -4.0671 H 0 0 0 0 0 0 3.5016 10.1901 -5.4631 H 0 0 0 0 0 0 4.2505 10.6601 -3.9366 H 0 0 0 0 0 0 -0.1924 9.9420 -1.4919 H 0 0 0 0 0 0 1.9213 7.9139 -2.0962 H 0 0 0 0 0 0 0.2440 7.5637 -2.4268 H 0 0 0 0 0 0 2.6208 8.3073 0.4911 H 0 0 0 0 0 0 1.3777 9.5349 0.6691 H 0 0 0 0 0 0 1.3682 8.1254 1.7146 H 0 0 0 0 0 0 -1.2304 5.8309 0.3472 H 0 0 0 0 0 0 -0.9582 3.3964 0.5754 H 0 0 0 0 0 0 3.2290 3.7670 -0.3851 H 0 0 0 0 0 0 2.9609 6.2018 -0.6263 H 0 0 0 0 0 0 0.1054 1.7797 2.0493 H 0 0 0 0 0 0 0.3575 -0.6914 2.3047 H 0 0 0 0 0 0 2.5820 1.6901 -1.5124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC00594085 > 9_R_8_12_11_10 > -39.1287 > 9.22842e-05 > 1 > 7_R_4_8_36 > 9_R_8_12_11_10 > 7_R_4_8_36 > 9_R_8_12_11_10 > ZINC00594085-450 $$$$ ZINC00594111 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.8174 0.0075 -0.3835 C 0 0 0 0 0 0 8.3404 -1.2627 -0.6759 C 0 0 0 0 0 0 7.4850 -2.2727 -1.1508 C 0 0 0 0 0 0 6.1096 -2.0413 -1.3448 C 0 0 0 0 0 0 5.5801 -0.7565 -1.0459 C 0 0 0 0 0 0 6.4455 0.2606 -0.5660 C 0 0 0 0 0 0 4.1856 -0.5553 -1.2331 C 0 0 0 0 0 0 3.4158 -1.6275 -1.7292 C 0 0 0 0 0 0 4.0347 -2.8536 -2.0105 C 0 0 0 0 0 0 5.3462 -3.0547 -1.7954 N 0 0 0 0 0 0 3.2624 -4.0109 -2.4935 C 0 0 0 0 0 0 2.2105 -4.5192 -1.6994 C 0 0 0 0 0 0 1.4473 -5.6234 -2.1261 C 0 0 0 0 0 0 1.7265 -6.2347 -3.3610 C 0 0 0 0 0 0 2.7672 -5.7350 -4.1675 C 0 0 0 0 0 0 3.5289 -4.6288 -3.7394 C 0 0 0 0 0 0 4.5054 -4.1580 -4.5529 F 0 0 0 0 0 0 0.9807 -7.3038 -3.7637 O 0 0 0 0 0 0 3.5061 0.7586 -0.9587 C 0 0 0 0 0 0 3.8698 1.7747 -1.5528 O 0 0 0 0 0 0 2.4873 0.7551 -0.0688 N 0 0 0 0 0 0 2.2007 -0.3093 0.8958 C 0 0 0 0 0 0 1.4482 0.3709 2.0381 C 0 0 0 0 0 0 0.7035 1.5064 1.3501 C 0 0 0 0 0 0 1.6114 1.9079 0.1755 C 0 0 2 0 0 0 2.2470 2.7353 0.4975 H 0 0 0 0 0 0 0.8245 2.3436 -1.0818 C 0 0 0 0 0 0 0.0813 1.2578 -1.6076 O 0 0 0 0 0 0 8.4700 0.7916 -0.0230 H 0 0 0 0 0 0 9.3937 -1.4625 -0.5401 H 0 0 0 0 0 0 7.8787 -3.2505 -1.3809 H 0 0 0 0 0 0 6.0795 1.2510 -0.3394 H 0 0 0 0 0 0 2.3563 -1.5000 -1.9094 H 0 0 0 0 0 0 1.9952 -4.0579 -0.7470 H 0 0 0 0 0 0 0.6490 -6.0029 -1.5041 H 0 0 0 0 0 0 2.9947 -6.1843 -5.1221 H 0 0 0 0 0 0 1.2428 -7.6710 -4.5942 H 0 0 0 0 0 0 3.1017 -0.8065 1.2595 H 0 0 0 0 0 0 1.5676 -1.0573 0.4166 H 0 0 0 0 0 0 2.1594 0.7786 2.7581 H 0 0 0 0 0 0 0.7839 -0.3097 2.5719 H 0 0 0 0 0 0 -0.2538 1.1320 0.9840 H 0 0 0 0 0 0 0.4920 2.3393 2.0212 H 0 0 0 0 0 0 0.1429 3.1578 -0.8319 H 0 0 0 0 0 0 1.4929 2.7288 -1.8531 H 0 0 0 0 0 0 -0.3547 1.5433 -2.3974 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 33 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 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC00594111 > 25_R_21_27_24_26 > 18.4966 > 8.42101e-05 > 1 > 25_R_21_27_24_26 > 25_R_21_27_24_26 > ZINC00594111-451 $$$$ ZINC00596539 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1986 5.2857 -2.5116 C 0 0 0 0 0 0 -3.4659 4.1602 -1.8491 C 0 0 0 0 0 0 -3.2874 2.8978 -2.3596 C 0 0 0 0 0 0 -2.5544 2.1514 -1.4530 N 0 0 0 0 0 0 -2.2494 1.2006 -1.6216 H 0 0 0 0 0 0 -2.2494 2.8963 -0.3335 C 0 0 0 0 0 0 -2.8087 4.1855 -0.5678 C 0 0 0 0 0 0 -2.6138 5.1639 0.4353 C 0 0 0 0 0 0 -1.8899 4.8706 1.6105 C 0 0 0 0 0 0 -1.3472 3.5867 1.8122 C 0 0 0 0 0 0 -1.5290 2.5884 0.8353 C 0 0 0 0 0 0 -1.0203 1.3547 0.9967 N 0 0 0 0 0 0 0.6331 0.9533 1.2244 S 0 0 0 0 0 0 1.0080 1.5344 2.5215 O 0 0 0 0 0 0 0.7238 -0.4927 0.9863 O 0 0 0 0 0 0 1.4605 1.8479 -0.0934 C 0 0 0 0 0 0 2.1334 3.0428 0.2310 C 0 0 0 0 0 0 2.8135 3.7665 -0.7677 C 0 0 0 0 0 0 2.8283 3.2954 -2.1037 C 0 0 0 0 0 0 2.1459 2.1028 -2.4145 C 0 0 0 0 0 0 1.4484 1.3772 -1.4250 C 0 0 0 0 0 0 0.7210 0.1639 -1.8112 N 0 3 0 0 0 0 1.3575 -0.7135 -2.3815 O 0 0 0 0 0 0 -0.4944 0.1348 -1.6340 O 0 5 0 0 0 0 3.4684 3.9318 -3.1429 O 0 0 0 0 0 0 4.1683 5.1365 -2.8650 C 0 0 0 0 0 0 -3.7495 2.3273 -3.6594 C 0 0 0 0 0 0 -5.2773 5.1560 -2.4227 H 0 0 0 0 0 0 -3.9437 6.2467 -2.0652 H 0 0 0 0 0 0 -3.9576 5.3453 -3.5731 H 0 0 0 0 0 0 -3.0285 6.1507 0.2931 H 0 0 0 0 0 0 -1.7554 5.6315 2.3666 H 0 0 0 0 0 0 -0.8042 3.3694 2.7224 H 0 0 0 0 0 0 -1.4868 0.6359 0.4648 H 0 0 0 0 0 0 2.1272 3.3995 1.2512 H 0 0 0 0 0 0 3.3184 4.6768 -0.4808 H 0 0 0 0 0 0 2.1470 1.7405 -3.4327 H 0 0 0 0 0 0 4.6190 5.5108 -3.7841 H 0 0 0 0 0 0 3.4974 5.9101 -2.4888 H 0 0 0 0 0 0 4.9729 4.9741 -2.1465 H 0 0 0 0 0 0 -4.7945 2.5798 -3.8420 H 0 0 0 0 0 0 -3.1602 2.7247 -4.4861 H 0 0 0 0 0 0 -3.6627 1.2406 -3.6744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 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 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00596539 > -42.9406 > 0.000110598 > 1 > ZINC00596539-452 $$$$ ZINC00596540 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.9438 6.9203 6.6943 C 0 0 0 0 0 0 -3.7405 6.3316 5.5710 C 0 0 0 0 0 0 -4.6764 5.3323 5.6765 C 0 0 0 0 0 0 -5.1899 5.0682 4.4175 N 0 0 0 0 0 0 -5.8920 4.3689 4.2396 H 0 0 0 0 0 0 -4.6069 5.8827 3.4669 C 0 0 0 0 0 0 -3.6751 6.6927 4.1786 C 0 0 0 0 0 0 -2.9227 7.6241 3.4257 C 0 0 0 0 0 0 -3.0962 7.7444 2.0311 C 0 0 0 0 0 0 -4.0263 6.9313 1.3556 C 0 0 0 0 0 0 -4.7851 5.9854 2.0742 C 0 0 0 0 0 0 -5.6745 5.1819 1.4629 N 0 0 0 0 0 0 -5.5307 4.3823 -0.0519 S 0 0 0 0 0 0 -5.6566 5.4300 -1.0750 O 0 0 0 0 0 0 -6.4830 3.2666 0.0360 O 0 0 0 0 0 0 -3.8587 3.7362 -0.0321 C 0 0 0 0 0 0 -3.5810 2.5601 0.6883 C 0 0 0 0 0 0 -2.2651 2.0572 0.7243 C 0 0 0 0 0 0 -1.2215 2.7312 0.0510 C 0 0 0 0 0 0 -1.5175 3.9080 -0.6823 C 0 0 0 0 0 0 -2.8333 4.4103 -0.7203 C 0 0 0 0 0 0 0.0765 2.1552 0.1209 N 0 0 0 0 0 0 1.2716 2.7280 -0.1040 C 0 0 0 0 0 0 1.4404 3.9068 -0.4018 O 0 0 0 0 0 0 2.4831 1.8194 0.0529 C 0 0 0 0 0 0 -5.1375 4.5929 6.8888 C 0 0 0 0 0 0 -2.1136 6.2696 6.9687 H 0 0 0 0 0 0 -2.5274 7.8903 6.4225 H 0 0 0 0 0 0 -3.5588 7.0679 7.5821 H 0 0 0 0 0 0 -2.2062 8.2532 3.9324 H 0 0 0 0 0 0 -2.5157 8.4674 1.4750 H 0 0 0 0 0 0 -4.1580 7.0488 0.2888 H 0 0 0 0 0 0 -6.3822 4.7723 2.0464 H 0 0 0 0 0 0 -4.3816 2.0535 1.2069 H 0 0 0 0 0 0 -2.0662 1.1536 1.2819 H 0 0 0 0 0 0 -0.7531 4.4408 -1.2286 H 0 0 0 0 0 0 -3.0606 5.3101 -1.2732 H 0 0 0 0 0 0 0.1127 1.1965 0.4269 H 0 0 0 0 0 0 2.4152 0.9675 -0.6235 H 0 0 0 0 0 0 3.3979 2.3651 -0.1811 H 0 0 0 0 0 0 2.5591 1.4549 1.0771 H 0 0 0 0 0 0 -4.2969 4.3607 7.5433 H 0 0 0 0 0 0 -5.8479 5.1926 7.4584 H 0 0 0 0 0 0 -5.6223 3.6526 6.6257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 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 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 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 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00596540 > -22.0976 > 8.3903e-05 > 1 > ZINC00596540-453 $$$$ ZINC00600716 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.0218 -2.7621 -4.9309 C 0 0 0 0 0 0 1.6125 -2.1250 -3.6077 C 0 0 0 0 0 0 2.3364 -1.2605 -3.1166 O 0 0 0 0 0 0 0.3441 -2.5863 -2.9737 C 0 0 0 0 0 0 -0.5153 -3.5162 -3.6041 C 0 0 0 0 0 0 -1.7064 -3.9237 -2.9736 C 0 0 0 0 0 0 -2.0655 -3.4040 -1.7164 C 0 0 0 0 0 0 -1.2098 -2.4857 -1.0689 C 0 0 0 0 0 0 -0.0129 -2.0820 -1.7028 C 0 0 0 0 0 0 -1.5436 -1.9793 0.3257 C 0 0 2 0 0 0 -0.8075 -2.4713 0.9661 H 0 0 0 0 0 0 -2.9714 -2.3586 0.8147 C 0 0 1 0 0 0 -3.4632 -1.4912 1.2579 H 0 0 0 0 0 0 -3.9207 -2.9081 -0.2903 C 0 0 0 0 0 0 -3.2477 -3.8199 -1.1565 O 0 0 0 0 0 0 -4.4797 -1.7550 -1.1522 C 0 0 0 0 0 0 -5.1109 -3.6916 0.2965 C 0 0 0 0 0 0 -2.8497 -3.2595 1.8988 O 0 0 0 0 0 0 -1.2986 -0.5465 0.4487 N 0 0 0 0 0 0 -1.1716 0.0932 1.6155 C 0 0 0 0 0 0 -1.2790 -0.4765 2.7001 O 0 0 0 0 0 0 -0.8235 1.5511 1.5261 C 0 0 0 0 0 0 -1.3049 2.3565 0.4659 C 0 0 0 0 0 0 -0.9792 3.7270 0.4098 C 0 0 0 0 0 0 -0.1806 4.3056 1.4137 C 0 0 0 0 0 0 0.2893 3.5154 2.4785 C 0 0 0 0 0 0 -0.0352 2.1451 2.5369 C 0 0 0 0 0 0 0.1294 5.6215 1.3571 F 0 0 0 0 0 0 1.2887 -2.5356 -5.7043 H 0 0 0 0 0 0 2.9890 -2.3740 -5.2497 H 0 0 0 0 0 0 2.1049 -3.8431 -4.8222 H 0 0 0 0 0 0 -0.2806 -3.9314 -4.5729 H 0 0 0 0 0 0 -2.3594 -4.6341 -3.4598 H 0 0 0 0 0 0 0.6538 -1.3944 -1.2003 H 0 0 0 0 0 0 -5.1043 -2.1380 -1.9595 H 0 0 0 0 0 0 -5.0914 -1.0778 -0.5557 H 0 0 0 0 0 0 -3.6879 -1.1615 -1.6087 H 0 0 0 0 0 0 -4.7760 -4.5884 0.8189 H 0 0 0 0 0 0 -5.6737 -3.0863 1.0070 H 0 0 0 0 0 0 -5.7961 -4.0171 -0.4860 H 0 0 0 0 0 0 -2.3763 -2.8105 2.5875 H 0 0 0 0 0 0 -1.1431 -0.0275 -0.3997 H 0 0 0 0 0 0 -1.9349 1.9390 -0.3057 H 0 0 0 0 0 0 -1.3443 4.3425 -0.3992 H 0 0 0 0 0 0 0.8960 3.9645 3.2511 H 0 0 0 0 0 0 0.3238 1.5457 3.3624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 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 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00600716 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > -4.32526 > 5.1307e-05 > 1 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > 10_R_19_12_8_11 > 12_S_18_14_10_13 > ZINC00600716-454 $$$$ ZINC00602554 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.6302 0.4237 -0.7224 C 0 0 0 0 0 0 -4.9839 0.9842 0.5638 C 0 0 0 0 0 0 -4.8295 -0.0861 1.6677 C 0 0 0 0 0 0 -3.7200 1.7468 0.2966 N 0 0 0 0 0 0 -2.6287 1.0695 -0.1686 C 0 0 0 0 0 0 -2.6238 -0.1303 -0.4588 O 0 0 0 0 0 0 -1.3400 1.8240 -0.2671 C 0 0 0 0 0 0 -0.1218 1.1533 -0.5140 C 0 0 0 0 0 0 1.0777 1.8827 -0.5950 C 0 0 0 0 0 0 1.0613 3.2775 -0.4238 C 0 0 0 0 0 0 -0.1530 3.9459 -0.1807 C 0 0 0 0 0 0 -1.3677 3.2197 -0.1126 C 0 0 0 0 0 0 -2.6333 3.8405 0.1107 N 0 0 0 0 0 0 -3.7244 3.1082 0.5030 C 0 0 0 0 0 0 -4.6904 3.6823 1.0131 O 0 0 0 0 0 0 -2.7598 5.3120 -0.0509 C 0 0 0 0 0 0 -2.5560 5.7837 -1.4340 N 0 0 0 0 0 0 -1.6541 6.7373 -1.7823 C 0 0 0 0 0 0 -0.8478 7.3221 -1.0597 O 0 0 0 0 0 0 -1.8136 6.9598 -3.2399 C 0 0 0 0 0 0 -1.1273 7.8240 -4.1088 C 0 0 0 0 0 0 -1.5173 7.8050 -5.4702 C 0 0 0 0 0 0 -2.5564 6.9453 -5.9181 C 0 0 0 0 0 0 -3.2279 6.0863 -5.0142 C 0 0 0 0 0 0 -2.8164 6.1308 -3.6720 C 0 0 0 0 0 0 -3.3013 5.3732 -2.4931 C 0 0 0 0 0 0 -4.1954 4.5274 -2.5117 O 0 0 0 0 0 0 2.2591 1.2485 -0.8331 O 0 0 0 0 0 0 -6.6177 0.0123 -0.5103 H 0 0 0 0 0 0 -5.7616 1.2065 -1.4707 H 0 0 0 0 0 0 -5.0448 -0.3766 -1.1749 H 0 0 0 0 0 0 -5.7556 1.6420 0.9641 H 0 0 0 0 0 0 -4.4008 0.3406 2.5750 H 0 0 0 0 0 0 -5.8006 -0.5035 1.9366 H 0 0 0 0 0 0 -4.2019 -0.9227 1.3606 H 0 0 0 0 0 0 -0.1176 0.0793 -0.6381 H 0 0 0 0 0 0 1.9842 3.8374 -0.4756 H 0 0 0 0 0 0 -0.1161 5.0144 -0.0378 H 0 0 0 0 0 0 -3.7367 5.6946 0.2499 H 0 0 0 0 0 0 -2.0722 5.7999 0.6413 H 0 0 0 0 0 0 -0.3390 8.4708 -3.7489 H 0 0 0 0 0 0 -1.0182 8.4524 -6.1774 H 0 0 0 0 0 0 -2.8379 6.9470 -6.9617 H 0 0 0 0 0 0 -4.0207 5.4250 -5.3356 H 0 0 0 0 0 0 2.1816 0.3123 -0.9374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 M END > ZINC00602554 > 59.2659 > 6.77543e-05 > 1 > ZINC00602554-455 $$$$ ZINC00602630 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.5902 3.4831 -2.6685 C 0 0 0 0 0 0 1.1554 4.1263 -1.3850 C 0 0 0 0 0 0 0.8173 5.6293 -1.3839 C 0 0 0 0 0 0 2.6793 4.0276 -1.3298 C 0 0 0 0 0 0 3.4985 3.4746 -2.2423 C 0 0 0 0 0 0 0.5076 3.4602 -0.1803 C 0 0 0 0 0 0 0.9948 2.5736 0.7693 C 0 0 0 0 0 0 -0.0787 2.2626 1.5912 N 0 0 0 0 0 0 -0.0613 1.6866 2.4196 H 0 0 0 0 0 0 -1.1369 2.9290 1.1319 C 0 0 0 0 0 0 -0.8593 3.6532 0.0590 N 0 0 0 0 0 0 2.2884 1.9920 0.9747 C 0 0 0 0 0 0 2.6156 0.7027 1.2031 C 0 0 0 0 0 0 4.0177 0.3588 1.4840 C 0 0 0 0 0 0 4.9446 1.1571 1.5662 O 0 0 0 0 0 0 4.2341 -0.9438 1.7106 N 0 0 0 0 0 0 3.2929 -2.0448 1.4851 C 0 0 2 0 0 0 3.5590 -2.4567 0.5107 H 0 0 0 0 0 0 1.8345 -1.5910 1.3173 C 0 0 0 0 0 0 0.9148 -2.4015 1.3080 O 0 0 0 0 0 0 1.6173 -0.2812 1.1594 N 0 0 0 0 0 0 3.5073 -3.1685 2.5173 C 0 0 0 0 0 0 4.9164 -3.7364 2.5339 C 0 0 0 0 0 0 5.3047 -4.6915 1.5709 C 0 0 0 0 0 0 6.6149 -5.2078 1.5759 C 0 0 0 0 0 0 7.5409 -4.7720 2.5432 C 0 0 0 0 0 0 7.1558 -3.8206 3.5073 C 0 0 0 0 0 0 5.8457 -3.3039 3.5040 C 0 0 0 0 0 0 -0.4943 3.5903 -2.7135 H 0 0 0 0 0 0 0.9962 3.9459 -3.5679 H 0 0 0 0 0 0 0.8080 2.4153 -2.7049 H 0 0 0 0 0 0 1.1542 6.1102 -0.4650 H 0 0 0 0 0 0 1.2873 6.1449 -2.2217 H 0 0 0 0 0 0 -0.2576 5.7973 -1.4610 H 0 0 0 0 0 0 3.1287 4.4661 -0.4502 H 0 0 0 0 0 0 4.5672 3.4715 -2.0848 H 0 0 0 0 0 0 3.1336 3.0186 -3.1500 H 0 0 0 0 0 0 -2.1180 2.8850 1.5830 H 0 0 0 0 0 0 3.0874 2.7201 1.0202 H 0 0 0 0 0 0 5.1808 -1.2033 1.9420 H 0 0 0 0 0 0 0.6818 0.0227 0.9447 H 0 0 0 0 0 0 3.2521 -2.8064 3.5143 H 0 0 0 0 0 0 2.8150 -3.9889 2.3193 H 0 0 0 0 0 0 4.6011 -5.0322 0.8245 H 0 0 0 0 0 0 6.9101 -5.9395 0.8376 H 0 0 0 0 0 0 8.5459 -5.1689 2.5468 H 0 0 0 0 0 0 7.8661 -3.4880 4.2506 H 0 0 0 0 0 0 5.5608 -2.5743 4.2489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 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 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00602630 > 17_S_16_19_22_18 > -13.081 > 7.54314e-05 > 1 > 17_S_16_19_22_18 > 17_S_16_19_22_18 > ZINC00602630-456 $$$$ ZINC00605940 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2692 1.1748 0.1080 C 0 0 0 0 0 0 3.1724 2.1537 0.2255 N 0 0 0 0 0 0 3.5231 3.5500 0.3036 C 0 0 0 0 0 0 4.8733 3.9833 0.2521 C 0 0 0 0 0 0 5.1965 5.3514 0.3246 C 0 0 0 0 0 0 4.1748 6.3121 0.4478 C 0 0 0 0 0 0 2.8336 5.8948 0.4982 C 0 0 0 0 0 0 2.5035 4.5226 0.4250 C 0 0 0 0 0 0 1.1179 4.0482 0.4774 C 0 0 0 0 0 0 0.8342 2.7252 0.4297 C 0 0 0 0 0 0 1.8802 1.6999 0.2217 C 0 0 0 0 0 0 1.6319 0.5042 0.0346 O 0 0 0 0 0 0 -0.5523 2.2375 0.4876 C 0 0 0 0 0 0 -1.4453 2.7741 -0.1762 O 0 0 0 0 0 0 -0.8483 1.2859 1.4218 N 0 0 0 0 0 0 -0.0730 1.1462 2.6673 C 0 0 0 0 0 0 -2.0449 0.5160 1.3007 C 0 0 0 0 0 0 -2.2739 -0.2580 0.1393 C 0 0 0 0 0 0 -3.4438 -1.0314 0.0159 C 0 0 0 0 0 0 -4.3974 -1.0382 1.0516 C 0 0 0 0 0 0 -4.1775 -0.2717 2.2119 C 0 0 0 0 0 0 -3.0071 0.5013 2.3371 C 0 0 0 0 0 0 -5.5114 -1.7718 0.9331 N 0 0 0 0 0 0 0.1786 5.0093 0.5727 O 0 0 0 0 0 0 4.5346 8.0412 0.5454 S 0 0 0 0 0 0 6.3096 8.2783 0.2577 C 0 0 0 0 0 0 3.9624 0.1282 0.1194 H 0 0 0 0 0 0 4.8109 1.3302 -0.8254 H 0 0 0 0 0 0 4.9661 1.2873 0.9386 H 0 0 0 0 0 0 5.6914 3.2869 0.1532 H 0 0 0 0 0 0 6.2335 5.6445 0.2849 H 0 0 0 0 0 0 2.0586 6.6413 0.5932 H 0 0 0 0 0 0 0.2902 2.1088 3.0305 H 0 0 0 0 0 0 -0.6538 0.7056 3.4761 H 0 0 0 0 0 0 0.7805 0.4855 2.5185 H 0 0 0 0 0 0 -1.5492 -0.2666 -0.6623 H 0 0 0 0 0 0 -3.5968 -1.6165 -0.8788 H 0 0 0 0 0 0 -4.9016 -0.2672 3.0131 H 0 0 0 0 0 0 -2.8668 1.0934 3.2288 H 0 0 0 0 0 0 -6.2740 -1.6507 1.5831 H 0 0 0 0 0 0 -5.7546 -2.1860 0.0452 H 0 0 0 0 0 0 -0.6700 4.6068 0.4216 H 0 0 0 0 0 0 6.8950 7.7921 1.0381 H 0 0 0 0 0 0 6.5993 7.8714 -0.7113 H 0 0 0 0 0 0 6.5478 9.3420 0.2668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 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 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00605940 > 60.4467 > 0.000116477 > 1 > ZINC00605940-457 $$$$ ZINC00609289 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.4687 8.6558 7.4355 C 0 0 0 0 0 0 -1.8004 7.9018 7.4548 C 0 0 0 0 0 0 -1.5685 6.1724 7.9429 S 0 0 0 0 0 0 -3.1921 5.4724 7.8874 C 0 0 0 0 0 0 -3.9514 5.4874 9.0747 C 0 0 0 0 0 0 -5.2348 4.9112 9.1101 C 0 0 0 0 0 0 -5.7662 4.3120 7.9539 C 0 0 0 0 0 0 -5.0128 4.2915 6.7644 C 0 0 0 0 0 0 -3.7226 4.8693 6.7148 C 0 0 0 0 0 0 -2.9684 4.8357 5.4174 C 0 0 0 0 0 0 -2.6663 5.8739 4.8314 O 0 0 0 0 0 0 -2.7268 3.5937 4.9643 N 0 0 0 0 0 0 -2.0420 3.1866 3.7884 C 0 0 0 0 0 0 -2.2851 1.8773 3.3160 C 0 0 0 0 0 0 -1.6287 1.4016 2.1634 C 0 0 0 0 0 0 -0.7163 2.2315 1.4872 C 0 0 0 0 0 0 -0.4524 3.5328 1.9532 C 0 0 0 0 0 0 -1.1111 4.0090 3.1045 C 0 0 0 0 0 0 0.0995 1.6126 0.0183 S 0 0 0 0 0 0 0.5208 0.2236 0.2398 O 0 0 0 0 0 0 1.0384 2.6308 -0.4696 O 0 0 0 0 0 0 -1.1669 1.5626 -1.1122 N 0 0 0 0 0 0 0.2250 8.2030 6.7264 H 0 0 0 0 0 0 -0.6137 9.6955 7.1423 H 0 0 0 0 0 0 0.0025 8.6470 8.4186 H 0 0 0 0 0 0 -2.2647 7.9359 6.4689 H 0 0 0 0 0 0 -2.4936 8.3752 8.1506 H 0 0 0 0 0 0 -3.5416 5.9394 9.9664 H 0 0 0 0 0 0 -5.8092 4.9294 10.0251 H 0 0 0 0 0 0 -6.7542 3.8740 7.9784 H 0 0 0 0 0 0 -5.4398 3.8446 5.8776 H 0 0 0 0 0 0 -3.1029 2.8598 5.5423 H 0 0 0 0 0 0 -2.9811 1.2275 3.8266 H 0 0 0 0 0 0 -1.8125 0.4043 1.7901 H 0 0 0 0 0 0 0.2569 4.1589 1.4315 H 0 0 0 0 0 0 -0.8780 5.0056 3.4506 H 0 0 0 0 0 0 -1.3718 2.5136 -1.4100 H 0 0 0 0 0 0 -0.8594 1.0003 -1.9026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 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 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00609289 > -2.72741 > 5.55219e-05 > 1 > ZINC00609289-458 $$$$ ZINC00610103 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.0299 -6.3385 0.1713 C 0 0 0 0 0 0 2.4198 -4.8822 0.4813 C 0 0 0 0 0 0 3.2443 -4.8148 1.7827 C 0 0 0 0 0 0 3.1063 -4.1789 -0.7246 C 0 0 1 0 0 0 2.4999 -4.3644 -1.6140 H 0 0 0 0 0 0 3.2033 -2.6513 -0.5948 C 0 0 0 0 0 0 4.2538 -2.1462 -0.1953 O 0 0 0 0 0 0 2.1035 -1.9596 -0.9394 N 0 0 0 0 0 0 1.8760 -0.5569 -0.9193 C 0 0 0 0 0 0 0.7898 -0.0682 -1.6741 C 0 0 0 0 0 0 0.4867 1.3063 -1.6913 C 0 0 0 0 0 0 1.2604 2.2196 -0.9370 C 0 0 0 0 0 0 2.3467 1.7309 -0.1824 C 0 0 0 0 0 0 2.6497 0.3562 -0.1647 C 0 0 0 0 0 0 1.0304 3.6227 -0.9164 N 0 0 0 0 0 0 -0.0738 4.3092 -1.2575 C 0 0 0 0 0 0 -1.1246 3.8053 -1.6438 O 0 0 0 0 0 0 0.0188 5.8228 -1.1217 C 0 0 0 0 0 0 4.4398 -4.7145 -0.9673 N 0 0 0 0 0 0 4.7699 -5.6699 -1.8380 C 0 0 0 0 0 0 3.9448 -6.2631 -2.5310 O 0 0 0 0 0 0 6.2110 -5.9722 -1.9300 C 0 0 0 0 0 0 6.8822 -6.8732 -2.7107 C 0 0 0 0 0 0 8.2631 -6.7423 -2.3914 C 0 0 0 0 0 0 8.3364 -5.7685 -1.4363 C 0 0 0 0 0 0 7.0961 -5.2891 -1.1428 O 0 0 0 0 0 0 2.9081 -6.9718 0.0427 H 0 0 0 0 0 0 1.4342 -6.7678 0.9773 H 0 0 0 0 0 0 1.4410 -6.4067 -0.7440 H 0 0 0 0 0 0 1.4857 -4.3508 0.6716 H 0 0 0 0 0 0 3.4824 -3.7865 2.0569 H 0 0 0 0 0 0 2.6955 -5.2520 2.6172 H 0 0 0 0 0 0 4.1853 -5.3582 1.6910 H 0 0 0 0 0 0 1.3506 -2.5160 -1.3112 H 0 0 0 0 0 0 0.1783 -0.7397 -2.2587 H 0 0 0 0 0 0 -0.3424 1.6370 -2.2986 H 0 0 0 0 0 0 2.9574 2.4035 0.4016 H 0 0 0 0 0 0 3.4787 0.0269 0.4433 H 0 0 0 0 0 0 1.7872 4.1798 -0.5548 H 0 0 0 0 0 0 0.8288 6.2151 -1.7365 H 0 0 0 0 0 0 -0.9109 6.2898 -1.4486 H 0 0 0 0 0 0 0.1925 6.1047 -0.0834 H 0 0 0 0 0 0 5.1951 -4.2277 -0.5033 H 0 0 0 0 0 0 6.4206 -7.5413 -3.4236 H 0 0 0 0 0 0 9.0959 -7.2904 -2.8079 H 0 0 0 0 0 0 9.1491 -5.3164 -0.8854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 M END > ZINC00610103 > 4_S_19_6_2_5 > -17.972 > 9.069e-05 > 1 > 4_S_19_6_2_5 > 4_S_19_6_2_5 > ZINC00610103-459 $$$$ ZINC00612070 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -13.2929 6.5559 0.0549 C 0 0 0 0 0 0 -12.0600 5.6821 -0.1891 C 0 0 0 0 0 0 -11.1324 6.1871 -0.8206 O 0 0 0 0 0 0 -12.0392 4.4094 0.2955 N 0 0 0 0 0 0 -13.2155 3.8644 0.9868 C 0 0 0 0 0 0 -10.9423 3.5161 0.0609 C 0 0 0 0 0 0 -11.1924 2.1813 -0.3361 C 0 0 0 0 0 0 -10.1296 1.2841 -0.5531 C 0 0 0 0 0 0 -8.7919 1.7102 -0.3963 C 0 0 0 0 0 0 -8.5369 3.0297 0.0273 C 0 0 0 0 0 0 -9.6002 3.9250 0.2506 C 0 0 0 0 0 0 -7.6852 0.8312 -0.5518 N 0 0 0 0 0 0 -7.4094 -0.0367 -1.5628 C 0 0 0 0 0 0 -8.2781 -0.2112 -2.9834 S 0 0 0 0 0 0 -6.2641 -0.7006 -1.2486 N 0 0 0 0 0 0 -5.6107 -1.7336 -1.9745 C 0 0 0 0 0 0 -6.2820 -2.9158 -2.3592 C 0 0 0 0 0 0 -5.5873 -3.9350 -3.0360 C 0 0 0 0 0 0 -4.2150 -3.7870 -3.3153 C 0 0 0 0 0 0 -3.5219 -2.6211 -2.9145 C 0 0 0 0 0 0 -4.2313 -1.6030 -2.2351 C 0 0 0 0 0 0 -2.0803 -2.4691 -3.1945 N 0 3 0 0 0 0 -1.5163 -1.4574 -2.7891 O 0 0 0 0 0 0 -1.5114 -3.3649 -3.8100 O 0 5 0 0 0 0 -13.4087 6.7739 1.1160 H 0 0 0 0 0 0 -13.1875 7.5064 -0.4688 H 0 0 0 0 0 0 -14.1969 6.0740 -0.3163 H 0 0 0 0 0 0 -12.9854 2.9299 1.4993 H 0 0 0 0 0 0 -13.5849 4.5409 1.7578 H 0 0 0 0 0 0 -14.0211 3.6682 0.2783 H 0 0 0 0 0 0 -12.2027 1.8322 -0.4907 H 0 0 0 0 0 0 -10.3514 0.2688 -0.8486 H 0 0 0 0 0 0 -7.5235 3.3740 0.1724 H 0 0 0 0 0 0 -9.3744 4.9339 0.5654 H 0 0 0 0 0 0 -6.9782 0.9409 0.1548 H 0 0 0 0 0 0 -5.7597 -0.3755 -0.4410 H 0 0 0 0 0 0 -7.3346 -3.0423 -2.1464 H 0 0 0 0 0 0 -6.1093 -4.8303 -3.3420 H 0 0 0 0 0 0 -3.6917 -4.5755 -3.8375 H 0 0 0 0 0 0 -3.7096 -0.7083 -1.9274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00612070 > 35.0993 > 7.69389e-05 > 1 > ZINC00612070-460 $$$$ ZINC00612172 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -2.0174 3.2453 -7.6843 C 0 0 0 0 0 0 -1.7526 2.5955 -6.3335 C 0 0 0 0 0 0 -1.1727 1.5132 -6.2838 O 0 0 0 0 0 0 -2.1610 3.2823 -5.2537 N 0 0 0 0 0 0 -2.0324 2.8932 -3.8965 C 0 0 0 0 0 0 -2.1890 1.5487 -3.4807 C 0 0 0 0 0 0 -2.0324 1.2043 -2.1245 C 0 0 0 0 0 0 -1.7256 2.2043 -1.1839 C 0 0 0 0 0 0 -1.6038 3.5495 -1.5802 C 0 0 0 0 0 0 -1.7690 3.8948 -2.9364 C 0 0 0 0 0 0 -1.3951 1.7426 0.5133 S 0 0 0 0 0 0 -2.1177 0.5048 0.8369 O 0 0 0 0 0 0 -1.4621 2.9308 1.3770 O 0 0 0 0 0 0 0.2591 1.2939 0.4460 N 0 0 0 0 0 0 1.2405 2.0330 -0.0927 C 0 0 0 0 0 0 1.6120 3.2631 0.4879 C 0 0 0 0 0 0 2.6301 4.0415 -0.0958 C 0 0 0 0 0 0 3.2798 3.5927 -1.2622 C 0 0 0 0 0 0 2.9089 2.3661 -1.8473 C 0 0 0 0 0 0 1.8888 1.5863 -1.2664 C 0 0 0 0 0 0 1.3998 0.0601 -2.0198 S 0 0 0 0 0 0 1.2956 0.3899 -3.8025 C 0 0 0 0 0 0 -1.4715 4.1844 -7.7719 H 0 0 0 0 0 0 -1.6922 2.5873 -8.4909 H 0 0 0 0 0 0 -3.0818 3.4402 -7.8153 H 0 0 0 0 0 0 -2.5223 4.2075 -5.4235 H 0 0 0 0 0 0 -2.4099 0.7686 -4.1958 H 0 0 0 0 0 0 -2.1171 0.1755 -1.8053 H 0 0 0 0 0 0 -1.3622 4.3020 -0.8432 H 0 0 0 0 0 0 -1.6580 4.9276 -3.2332 H 0 0 0 0 0 0 0.3196 0.3399 0.1194 H 0 0 0 0 0 0 1.1170 3.6103 1.3845 H 0 0 0 0 0 0 2.9136 4.9814 0.3560 H 0 0 0 0 0 0 4.0644 4.1879 -1.7071 H 0 0 0 0 0 0 3.4133 2.0258 -2.7388 H 0 0 0 0 0 0 0.6846 1.2718 -3.9961 H 0 0 0 0 0 0 2.2853 0.5540 -4.2273 H 0 0 0 0 0 0 0.8405 -0.4566 -4.3172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 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 14 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 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00612172 > -27.1315 > 0.000107322 > 1 > ZINC00612172-461 $$$$ ZINC00612374 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -7.9998 6.2141 0.0407 C 0 0 0 0 0 0 -7.3676 4.9514 0.1536 O 0 0 0 0 0 0 -6.0301 4.8735 0.0277 C 0 0 0 0 0 0 -5.3111 5.8541 -0.1693 O 0 0 0 0 0 0 -5.5112 3.4816 0.1583 C 0 0 0 0 0 0 -6.3572 2.3908 0.4757 C 0 0 0 0 0 0 -5.8357 1.0803 0.6063 C 0 0 0 0 0 0 -4.4542 0.8695 0.4051 C 0 0 0 0 0 0 -3.6063 1.9395 0.0609 C 0 0 0 0 0 0 -4.1335 3.2448 -0.0382 C 0 0 0 0 0 0 -2.2182 1.6807 -0.0860 N 0 0 0 0 0 0 -1.4056 1.9847 -1.1353 C 0 0 0 0 0 0 -1.9047 2.6612 -2.5851 S 0 0 0 0 0 0 -0.1343 1.6393 -0.7939 N 0 0 0 0 0 0 1.0695 1.7212 -1.5384 C 0 0 0 0 0 0 1.1531 1.1818 -2.8411 C 0 0 0 0 0 0 2.3743 1.2273 -3.5333 C 0 0 0 0 0 0 3.4912 1.7810 -2.8892 C 0 0 0 0 0 0 3.3327 2.2589 -1.5796 C 0 0 0 0 0 0 2.1607 2.2108 -0.9156 N 0 0 0 0 0 0 -6.7005 -0.0845 0.9499 C 0 0 0 0 0 0 -6.2688 -1.2285 1.1031 O 0 0 0 0 0 0 -7.9991 0.2405 1.0795 O 0 0 0 0 0 0 -8.9380 -0.7711 1.3987 C 0 0 0 0 0 0 -9.0769 6.1033 0.1636 H 0 0 0 0 0 0 -7.6373 6.9001 0.8074 H 0 0 0 0 0 0 -7.8116 6.6562 -0.9387 H 0 0 0 0 0 0 -7.4134 2.5625 0.6270 H 0 0 0 0 0 0 -4.0475 -0.1277 0.5004 H 0 0 0 0 0 0 -3.4776 4.0713 -0.2772 H 0 0 0 0 0 0 -1.8250 1.1056 0.6408 H 0 0 0 0 0 0 0.0308 1.4617 0.1812 H 0 0 0 0 0 0 0.2861 0.7503 -3.3203 H 0 0 0 0 0 0 2.4520 0.8390 -4.5382 H 0 0 0 0 0 0 4.4493 1.8362 -3.3842 H 0 0 0 0 0 0 4.1706 2.6820 -1.0455 H 0 0 0 0 0 0 -9.9380 -0.3429 1.4647 H 0 0 0 0 0 0 -8.9488 -1.5469 0.6319 H 0 0 0 0 0 0 -8.7004 -1.2331 2.3579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00612374 > -25.2287 > 7.694e-05 > 1 > ZINC00612374-462 $$$$ ZINC00612499 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8019 6.8940 7.9037 C 0 0 0 0 0 0 -5.1117 6.3442 6.5103 C 0 0 0 0 0 0 -3.9315 6.4287 5.7247 O 0 0 0 0 0 0 -3.9780 5.9884 4.4207 C 0 0 0 0 0 0 -2.7868 6.0958 3.6730 C 0 0 0 0 0 0 -2.7373 5.6716 2.3305 C 0 0 0 0 0 0 -3.8886 5.1313 1.7283 C 0 0 0 0 0 0 -5.0874 5.0174 2.4589 C 0 0 0 0 0 0 -5.1331 5.4446 3.8017 C 0 0 0 0 0 0 -3.8222 4.5897 0.0211 S 0 0 0 0 0 0 -2.9028 5.4543 -0.7357 O 0 0 0 0 0 0 -5.1896 4.3234 -0.4568 O 0 0 0 0 0 0 -3.0639 3.0481 0.1056 N 0 0 0 0 0 0 -3.6273 1.8320 -0.2234 C 0 0 0 0 0 0 -2.6666 0.8918 0.0159 C 0 0 0 0 0 0 -1.5629 1.6473 0.5032 C 0 0 0 0 0 0 -1.7912 2.9388 0.5646 N 0 0 0 0 0 0 -0.4027 1.1356 0.9057 N 0 0 0 0 0 0 -2.7802 -0.5639 -0.1900 C 0 0 0 0 0 0 -3.9815 -1.2383 0.1248 C 0 0 0 0 0 0 -4.1040 -2.6276 -0.0727 C 0 0 0 0 0 0 -3.0240 -3.3624 -0.5954 C 0 0 0 0 0 0 -1.8246 -2.7034 -0.9217 C 0 0 0 0 0 0 -1.7070 -1.3143 -0.7211 C 0 0 0 0 0 0 -4.0076 6.3201 8.3814 H 0 0 0 0 0 0 -4.4775 7.9333 7.8492 H 0 0 0 0 0 0 -5.6813 6.8499 8.5462 H 0 0 0 0 0 0 -5.9146 6.9273 6.0565 H 0 0 0 0 0 0 -5.4428 5.3076 6.5907 H 0 0 0 0 0 0 -1.9021 6.5076 4.1369 H 0 0 0 0 0 0 -1.8229 5.7489 1.7588 H 0 0 0 0 0 0 -5.9679 4.6065 1.9866 H 0 0 0 0 0 0 -6.0663 5.3453 4.3346 H 0 0 0 0 0 0 -4.6356 1.7540 -0.6016 H 0 0 0 0 0 0 -0.3161 0.1420 1.0543 H 0 0 0 0 0 0 0.2631 1.7345 1.3685 H 0 0 0 0 0 0 -4.8194 -0.6907 0.5307 H 0 0 0 0 0 0 -5.0276 -3.1293 0.1770 H 0 0 0 0 0 0 -3.1166 -4.4279 -0.7496 H 0 0 0 0 0 0 -0.9951 -3.2614 -1.3313 H 0 0 0 0 0 0 -0.7849 -0.8200 -0.9925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00612499 > -0.253971 > 9.4849e-05 > 1 > ZINC00612499-463 $$$$ ZINC00613475 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8708 1.3131 -0.2810 C 0 0 0 0 0 0 1.5092 2.1214 0.6769 C 0 0 0 0 0 0 1.1128 3.4616 0.8466 C 0 0 0 0 0 0 0.0686 4.0120 0.0642 C 0 0 0 0 0 0 -0.5602 3.1882 -0.9013 C 0 0 0 0 0 0 -0.1632 1.8480 -1.0706 C 0 0 0 0 0 0 -0.3318 5.4958 0.2248 C 0 0 0 0 0 0 -0.2706 5.9533 1.7036 C 0 0 0 0 0 0 -1.3093 7.0687 1.8985 C 0 0 0 0 0 0 -2.2665 6.9772 0.7063 C 0 0 0 0 0 0 -1.8253 5.7455 -0.0937 C 0 0 0 0 0 0 0.5757 6.3921 -0.6749 C 0 0 0 0 0 0 0.5398 7.6170 -0.5605 O 0 0 0 0 0 0 1.3876 5.7596 -1.5429 N 0 0 0 0 0 0 2.3154 6.2886 -2.4779 C 0 0 0 0 0 0 3.3261 5.4189 -2.9442 C 0 0 0 0 0 0 4.2737 5.8669 -3.8859 C 0 0 0 0 0 0 4.2038 7.1847 -4.3727 C 0 0 0 0 0 0 3.1954 8.0594 -3.9273 C 0 0 0 0 0 0 2.2490 7.6110 -2.9840 C 0 0 0 0 0 0 5.4244 7.7394 -5.5594 S 0 0 0 0 0 0 5.5919 6.7199 -6.6027 O 0 0 0 0 0 0 5.1583 9.1439 -5.8956 O 0 0 0 0 0 0 6.8554 7.7389 -4.6446 N 0 0 0 0 0 0 1.1733 0.2836 -0.4096 H 0 0 0 0 0 0 2.3047 1.7126 1.2836 H 0 0 0 0 0 0 1.6261 4.0649 1.5818 H 0 0 0 0 0 0 -1.3501 3.5747 -1.5292 H 0 0 0 0 0 0 -0.6537 1.2285 -1.8081 H 0 0 0 0 0 0 -0.5497 5.1228 2.3537 H 0 0 0 0 0 0 0.7276 6.2718 2.0082 H 0 0 0 0 0 0 -0.8219 8.0450 1.9071 H 0 0 0 0 0 0 -1.8329 6.9593 2.8489 H 0 0 0 0 0 0 -2.1711 7.8742 0.0919 H 0 0 0 0 0 0 -3.3094 6.9074 1.0178 H 0 0 0 0 0 0 -2.0211 5.8616 -1.1607 H 0 0 0 0 0 0 -2.4185 4.8971 0.2507 H 0 0 0 0 0 0 1.3555 4.7528 -1.4547 H 0 0 0 0 0 0 3.3878 4.4036 -2.5794 H 0 0 0 0 0 0 5.0547 5.2116 -4.2440 H 0 0 0 0 0 0 3.1470 9.0675 -4.3126 H 0 0 0 0 0 0 1.4763 8.2969 -2.6693 H 0 0 0 0 0 0 7.6395 7.8127 -5.2887 H 0 0 0 0 0 0 6.8358 8.5372 -4.0141 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00613475 > 14.6084 > 0.00012777 > 1 > ZINC00613475-464 $$$$ ZINC00616033 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 11.8173 6.3644 1.3928 C 0 0 0 0 0 0 11.7542 5.0549 0.8782 C 0 0 0 0 0 0 10.8938 4.7611 -0.1978 C 0 0 0 0 0 0 10.0957 5.7770 -0.7649 C 0 0 0 0 0 0 10.1568 7.0863 -0.2427 C 0 0 0 0 0 0 11.0174 7.3795 0.8333 C 0 0 0 0 0 0 9.1673 5.4603 -1.9198 C 0 0 0 0 0 0 7.5532 4.9500 -1.2707 S 0 0 0 0 0 0 6.6713 4.6450 -2.8384 C 0 0 0 0 0 0 5.2232 4.1724 -2.6831 C 0 0 0 0 0 0 4.5845 3.8858 -3.6922 O 0 0 0 0 0 0 4.7502 4.0956 -1.4271 N 0 0 0 0 0 0 3.4746 3.6932 -0.9480 C 0 0 0 0 0 0 2.3165 3.5825 -1.7781 C 0 0 0 0 0 0 1.0654 3.1890 -1.2438 C 0 0 0 0 0 0 1.0168 2.9208 0.1318 C 0 0 0 0 0 0 2.1232 3.0336 0.9363 C 0 0 0 0 0 0 3.3770 3.4211 0.4405 C 0 0 0 0 0 0 1.7035 2.6811 2.3139 C 0 0 0 0 0 0 2.4181 2.6669 3.3117 O 0 0 0 0 0 0 0.3940 2.3873 2.2329 N 0 0 0 0 0 0 -0.1148 2.4959 0.9930 C 0 0 0 0 0 0 -1.2705 2.2914 0.6340 O 0 0 0 0 0 0 12.4757 6.5890 2.2194 H 0 0 0 0 0 0 12.3634 4.2748 1.3111 H 0 0 0 0 0 0 10.8447 3.7527 -0.5827 H 0 0 0 0 0 0 9.5404 7.8683 -0.6622 H 0 0 0 0 0 0 11.0615 8.3828 1.2317 H 0 0 0 0 0 0 9.5901 4.6635 -2.5330 H 0 0 0 0 0 0 9.0509 6.3365 -2.5588 H 0 0 0 0 0 0 7.2156 3.8944 -3.4120 H 0 0 0 0 0 0 6.6700 5.5602 -3.4307 H 0 0 0 0 0 0 5.4432 4.3245 -0.7269 H 0 0 0 0 0 0 2.3611 3.8021 -2.8342 H 0 0 0 0 0 0 0.1844 3.1005 -1.8639 H 0 0 0 0 0 0 4.2252 3.4988 1.1063 H 0 0 0 0 0 0 -0.1551 2.1120 3.0260 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 M END > ZINC00616033 > -2.52847 > 9.82157e-05 > 1 > ZINC00616033-465 $$$$ ZINC00616249 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.6647 14.0877 0.0551 C 0 0 0 0 0 0 0.2232 12.7035 0.5100 C 0 0 0 0 0 0 -0.6763 12.6046 1.3394 O 0 0 0 0 0 0 0.8806 11.6718 -0.0427 N 0 0 0 0 0 0 0.7302 10.2733 0.1557 C 0 0 0 0 0 0 -0.3426 9.6802 0.8611 C 0 0 0 0 0 0 -0.4160 8.2831 1.0011 C 0 0 0 0 0 0 0.5771 7.4556 0.4302 C 0 0 0 0 0 0 1.6478 8.0507 -0.2701 C 0 0 0 0 0 0 1.7287 9.4580 -0.4214 C 0 0 0 0 0 0 2.7409 10.1024 -1.1075 O 0 0 0 0 0 0 3.7487 9.3134 -1.7233 C 0 0 0 0 0 0 0.5786 6.0392 0.5577 N 0 0 0 0 0 0 -0.4476 5.2127 0.8211 C 0 0 0 0 0 0 -1.6261 5.5523 0.8897 O 0 0 0 0 0 0 -0.0710 3.7626 0.9185 C 0 0 0 0 0 0 1.1389 3.3612 1.5307 C 0 0 0 0 0 0 1.4637 1.9949 1.6286 C 0 0 0 0 0 0 0.5793 1.0219 1.1244 C 0 0 0 0 0 0 -0.6436 1.4008 0.5235 C 0 0 0 0 0 0 -0.9583 2.7766 0.4319 C 0 0 0 0 0 0 -1.5739 0.3777 0.0016 N 0 3 0 0 0 0 -1.2666 -0.8032 0.1321 O 0 0 0 0 0 0 -2.6055 0.7550 -0.5442 O 0 5 0 0 0 0 0.5373 14.1959 -1.0219 H 0 0 0 0 0 0 0.0676 14.8567 0.5465 H 0 0 0 0 0 0 1.7113 14.2579 0.3072 H 0 0 0 0 0 0 1.6341 11.9066 -0.6709 H 0 0 0 0 0 0 -1.1280 10.2730 1.3040 H 0 0 0 0 0 0 -1.2447 7.8706 1.5582 H 0 0 0 0 0 0 2.4013 7.4085 -0.6974 H 0 0 0 0 0 0 4.4575 9.9677 -2.2309 H 0 0 0 0 0 0 4.3066 8.7334 -0.9870 H 0 0 0 0 0 0 3.3277 8.6411 -2.4721 H 0 0 0 0 0 0 1.4547 5.5742 0.3887 H 0 0 0 0 0 0 1.8179 4.0926 1.9463 H 0 0 0 0 0 0 2.3877 1.6896 2.0992 H 0 0 0 0 0 0 0.8379 -0.0243 1.2076 H 0 0 0 0 0 0 -1.8939 3.0831 -0.0169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00616249 > 5.24092 > 0.000197578 > 1 > ZINC00616249-466 $$$$ ZINC00616753 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.6481 2.1379 0.3277 C 0 0 0 0 0 0 -0.3126 0.6717 0.6468 C 0 0 0 0 0 0 -1.4360 -0.3209 0.2700 C 0 0 1 0 0 0 -1.7292 -0.0961 -0.7564 H 0 0 0 0 0 0 -0.9463 -1.7790 0.3079 C 0 0 0 0 0 0 -0.0403 -2.1029 1.0744 O 0 0 0 0 0 0 -1.5489 -2.6360 -0.5336 N 0 0 0 0 0 0 -1.2861 -4.0258 -0.7156 C 0 0 0 0 0 0 -0.9453 -4.8517 0.3838 C 0 0 0 0 0 0 -0.7250 -6.2303 0.2070 C 0 0 0 0 0 0 -0.8509 -6.8061 -1.0693 C 0 0 0 0 0 0 -1.1993 -5.9998 -2.1686 C 0 0 0 0 0 0 -1.4211 -4.6159 -2.0022 C 0 0 0 0 0 0 -1.7668 -3.8305 -3.1812 C 0 0 0 0 0 0 -2.0410 -3.2051 -4.1151 N 0 0 0 0 0 0 -2.8893 -0.0880 1.3448 S 0 0 0 0 0 0 -4.2286 -0.7472 0.3142 C 0 0 0 0 0 0 -5.4385 -0.6914 1.0020 N 0 0 0 0 0 0 -5.4583 -0.3175 1.9369 H 0 0 0 0 0 0 -6.6121 -1.1149 0.4960 C 0 0 0 0 0 0 -7.6445 -1.0425 1.1557 O 0 0 0 0 0 0 -6.5326 -1.6470 -0.8615 C 0 0 0 0 0 0 -5.3443 -1.6860 -1.5087 C 0 0 0 0 0 0 -4.1750 -1.2258 -0.8907 N 0 0 0 0 0 0 -5.2135 -2.2265 -2.9165 C 0 0 0 0 0 0 0.1882 2.7890 0.5840 H 0 0 0 0 0 0 -0.8593 2.2752 -0.7332 H 0 0 0 0 0 0 -1.5152 2.4845 0.8904 H 0 0 0 0 0 0 0.6025 0.4041 0.1154 H 0 0 0 0 0 0 -0.0778 0.5743 1.7081 H 0 0 0 0 0 0 -2.2582 -2.2286 -1.1331 H 0 0 0 0 0 0 -0.8533 -4.4395 1.3786 H 0 0 0 0 0 0 -0.4607 -6.8454 1.0555 H 0 0 0 0 0 0 -0.6810 -7.8650 -1.2045 H 0 0 0 0 0 0 -1.2938 -6.4495 -3.1472 H 0 0 0 0 0 0 -7.4336 -2.0045 -1.3382 H 0 0 0 0 0 0 -4.4474 -1.6832 -3.4712 H 0 0 0 0 0 0 -4.9382 -3.2810 -2.8944 H 0 0 0 0 0 0 -6.1517 -2.1298 -3.4637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00616753 > 3_S_16_5_2_4 > -19.6427 > 5.12583e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00616753-467 $$$$ ZINC00616753 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.5550 2.2870 0.1263 C 0 0 0 0 0 0 -0.3195 0.8267 0.5451 C 0 0 0 0 0 0 -1.4598 -0.1308 0.1282 C 0 0 1 0 0 0 -1.6553 0.0408 -0.9308 H 0 0 0 0 0 0 -1.0592 -1.6070 0.2937 C 0 0 0 0 0 0 -0.1894 -1.9234 1.1037 O 0 0 0 0 0 0 -1.6808 -2.4882 -0.5072 N 0 0 0 0 0 0 -1.5406 -3.9085 -0.5451 C 0 0 0 0 0 0 -1.2589 -4.6462 0.6317 C 0 0 0 0 0 0 -1.1517 -6.0488 0.5958 C 0 0 0 0 0 0 -1.3342 -6.7388 -0.6150 C 0 0 0 0 0 0 -1.6303 -6.0221 -1.7888 C 0 0 0 0 0 0 -1.7402 -4.6151 -1.7628 C 0 0 0 0 0 0 -2.0548 -3.9321 -3.0112 C 0 0 0 0 0 0 -2.3089 -3.3886 -4.0007 N 0 0 0 0 0 0 -2.9841 0.2420 1.0522 S 0 0 0 0 0 0 -4.1735 -0.7909 0.2308 C 0 0 0 0 0 0 -5.0625 -1.3805 1.0107 N 0 0 0 0 0 0 -7.5790 -3.1997 0.6871 H 0 0 0 0 0 0 -5.9997 -2.1178 0.4097 C 0 0 0 0 0 0 -6.9256 -2.7410 1.1851 O 0 0 0 0 0 0 -6.0484 -2.2491 -0.9836 C 0 0 0 0 0 0 -5.0563 -1.5735 -1.7080 C 0 0 0 0 0 0 -4.0915 -0.8677 -1.0959 N 0 0 0 0 0 0 -5.0317 -1.6017 -3.2206 C 0 0 0 0 0 0 0.2890 2.9129 0.4171 H 0 0 0 0 0 0 -0.6772 2.3754 -0.9534 H 0 0 0 0 0 0 -1.4462 2.7001 0.5995 H 0 0 0 0 0 0 0.6203 0.4881 0.1056 H 0 0 0 0 0 0 -0.1775 0.7770 1.6260 H 0 0 0 0 0 0 -2.3279 -2.0681 -1.1659 H 0 0 0 0 0 0 -1.1273 -4.1479 1.5818 H 0 0 0 0 0 0 -0.9303 -6.5930 1.5030 H 0 0 0 0 0 0 -1.2501 -7.8161 -0.6416 H 0 0 0 0 0 0 -1.7731 -6.5601 -2.7156 H 0 0 0 0 0 0 -6.8113 -2.8237 -1.4874 H 0 0 0 0 0 0 -4.1153 -1.1580 -3.6117 H 0 0 0 0 0 0 -5.0954 -2.6264 -3.5864 H 0 0 0 0 0 0 -5.8757 -1.0400 -3.6204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00616753 > 3_S_16_5_2_4 > -122.546 > 0.000101676 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00616753-468 $$$$ ZINC00616753 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.5550 2.2870 0.1263 C 0 0 0 0 0 0 -0.3195 0.8267 0.5451 C 0 0 0 0 0 0 -1.4598 -0.1308 0.1282 C 0 0 1 0 0 0 -1.6553 0.0408 -0.9308 H 0 0 0 0 0 0 -1.0592 -1.6070 0.2937 C 0 0 0 0 0 0 -0.1894 -1.9234 1.1037 O 0 0 0 0 0 0 -1.6808 -2.4882 -0.5072 N 0 0 0 0 0 0 -1.5406 -3.9085 -0.5451 C 0 0 0 0 0 0 -1.2589 -4.6462 0.6317 C 0 0 0 0 0 0 -1.1517 -6.0488 0.5958 C 0 0 0 0 0 0 -1.3342 -6.7388 -0.6150 C 0 0 0 0 0 0 -1.6303 -6.0221 -1.7888 C 0 0 0 0 0 0 -1.7402 -4.6151 -1.7628 C 0 0 0 0 0 0 -2.0548 -3.9321 -3.0112 C 0 0 0 0 0 0 -2.3089 -3.3886 -4.0007 N 0 0 0 0 0 0 -2.9841 0.2420 1.0522 S 0 0 0 0 0 0 -4.1735 -0.7909 0.2308 C 0 0 0 0 0 0 -5.0625 -1.3805 1.0107 N 0 0 0 0 0 0 -7.5790 -3.1997 0.6871 H 0 0 0 0 0 0 -5.9997 -2.1178 0.4097 C 0 0 0 0 0 0 -6.9256 -2.7410 1.1851 O 0 0 0 0 0 0 -6.0484 -2.2491 -0.9836 C 0 0 0 0 0 0 -5.0563 -1.5735 -1.7080 C 0 0 0 0 0 0 -4.0915 -0.8677 -1.0959 N 0 0 0 0 0 0 -5.0317 -1.6017 -3.2206 C 0 0 0 0 0 0 0.2890 2.9129 0.4171 H 0 0 0 0 0 0 -0.6772 2.3754 -0.9534 H 0 0 0 0 0 0 -1.4462 2.7001 0.5995 H 0 0 0 0 0 0 0.6203 0.4881 0.1056 H 0 0 0 0 0 0 -0.1775 0.7770 1.6260 H 0 0 0 0 0 0 -2.3279 -2.0681 -1.1659 H 0 0 0 0 0 0 -1.1273 -4.1479 1.5818 H 0 0 0 0 0 0 -0.9303 -6.5930 1.5030 H 0 0 0 0 0 0 -1.2501 -7.8161 -0.6416 H 0 0 0 0 0 0 -1.7731 -6.5601 -2.7156 H 0 0 0 0 0 0 -6.8113 -2.8237 -1.4874 H 0 0 0 0 0 0 -4.1153 -1.1580 -3.6117 H 0 0 0 0 0 0 -5.0954 -2.6264 -3.5864 H 0 0 0 0 0 0 -5.8757 -1.0400 -3.6204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC00616753 > 3_S_16_5_2_4 > -122.546 > 0.000101676 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC00616753-469 $$$$ ZINC00618711 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -11.8556 3.0458 1.0088 C 0 0 0 0 0 0 -10.3280 2.9461 0.9501 C 0 0 0 0 0 0 -9.7944 3.0044 -0.4924 C 0 0 0 0 0 0 -8.3324 2.9084 -0.5370 N 0 0 0 0 0 0 -7.5046 3.9817 -0.4867 C 0 0 0 0 0 0 -7.8019 5.1725 -0.3975 O 0 0 0 0 0 0 -6.1219 3.4486 -0.5572 C 0 0 0 0 0 0 -4.8881 4.1178 -0.5525 C 0 0 0 0 0 0 -3.7232 3.3167 -0.6402 C 0 0 0 0 0 0 -3.8081 1.8934 -0.7195 C 0 0 0 0 0 0 -5.0795 1.2611 -0.7349 C 0 0 0 0 0 0 -6.2141 2.0843 -0.6459 C 0 0 0 0 0 0 -7.6565 1.7358 -0.6327 C 0 0 0 0 0 0 -8.1142 0.5953 -0.6926 O 0 0 0 0 0 0 -2.5675 1.0520 -0.8309 C 0 0 0 0 0 0 -2.5905 -0.0036 -1.4607 O 0 0 0 0 0 0 -1.5166 1.5165 -0.1402 N 0 0 0 0 0 0 -0.1920 1.0271 -0.0279 C 0 0 0 0 0 0 0.2939 -0.1522 -0.6414 C 0 0 0 0 0 0 1.6360 -0.5443 -0.4568 C 0 0 0 0 0 0 2.4954 0.2422 0.3368 C 0 0 0 0 0 0 2.0156 1.4162 0.9476 C 0 0 0 0 0 0 0.6748 1.8067 0.7650 C 0 0 0 0 0 0 0.2014 2.9480 1.3531 O 0 0 0 0 0 0 2.1515 -1.8067 -1.1173 C 0 0 0 0 0 0 -12.2075 3.9837 0.5777 H 0 0 0 0 0 0 -12.3262 2.2276 0.4625 H 0 0 0 0 0 0 -12.2091 3.0020 2.0393 H 0 0 0 0 0 0 -10.0138 2.0151 1.4248 H 0 0 0 0 0 0 -9.8956 3.7566 1.5392 H 0 0 0 0 0 0 -10.1150 3.9321 -0.9706 H 0 0 0 0 0 0 -10.2321 2.1977 -1.0837 H 0 0 0 0 0 0 -4.8381 5.1963 -0.4928 H 0 0 0 0 0 0 -2.7602 3.8078 -0.6594 H 0 0 0 0 0 0 -5.1759 0.1861 -0.8130 H 0 0 0 0 0 0 -1.6633 2.3662 0.3841 H 0 0 0 0 0 0 -0.3437 -0.7695 -1.2555 H 0 0 0 0 0 0 3.5255 -0.0513 0.4794 H 0 0 0 0 0 0 2.6870 2.0075 1.5521 H 0 0 0 0 0 0 0.8543 3.3875 1.8766 H 0 0 0 0 0 0 2.4792 -1.5920 -2.1348 H 0 0 0 0 0 0 2.9938 -2.2241 -0.5651 H 0 0 0 0 0 0 1.3704 -2.5665 -1.1624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 25 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 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00618711 > 20.3004 > 9.35156e-05 > 1 > ZINC00618711-470 $$$$ ZINC00619616 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 13.0070 5.1943 -1.2073 C 0 0 0 0 0 0 11.5883 4.8263 -0.8117 C 0 0 0 0 0 0 11.3553 4.2015 0.4302 C 0 0 0 0 0 0 10.0497 3.8498 0.8213 C 0 0 0 0 0 0 8.9513 4.1201 -0.0300 C 0 0 0 0 0 0 9.1914 4.7447 -1.2695 C 0 0 0 0 0 0 10.4971 5.1001 -1.6686 C 0 0 0 0 0 0 10.7085 5.7717 -3.0139 C 0 0 0 0 0 0 7.6426 3.8121 0.2694 O 0 0 0 0 0 0 7.3695 3.1775 1.5193 C 0 0 0 0 0 0 5.8657 2.9247 1.6518 C 0 0 0 0 0 0 5.4385 2.3424 2.6463 O 0 0 0 0 0 0 5.1091 3.3664 0.6327 N 0 0 0 0 0 0 3.7054 3.2947 0.4254 C 0 0 0 0 0 0 2.7699 2.9526 1.4504 C 0 0 0 0 0 0 1.3787 2.9078 1.1893 C 0 0 0 0 0 0 0.9653 3.2189 -0.1142 C 0 0 0 0 0 0 1.8576 3.5559 -1.1011 C 0 0 0 0 0 0 3.2414 3.6101 -0.8772 C 0 0 0 0 0 0 1.0741 3.8205 -2.3315 C 0 0 0 0 0 0 1.5249 4.1514 -3.4242 O 0 0 0 0 0 0 -0.2127 3.6245 -1.9944 N 0 0 0 0 0 0 -0.3929 3.2669 -0.7108 C 0 0 0 0 0 0 -1.4521 3.0287 -0.1384 O 0 0 0 0 0 0 13.0923 6.2693 -1.3665 H 0 0 0 0 0 0 13.7223 4.9135 -0.4340 H 0 0 0 0 0 0 13.2917 4.6828 -2.1269 H 0 0 0 0 0 0 12.1797 3.9864 1.0945 H 0 0 0 0 0 0 9.9218 3.3734 1.7810 H 0 0 0 0 0 0 8.3550 4.9517 -1.9206 H 0 0 0 0 0 0 11.1625 6.7541 -2.8830 H 0 0 0 0 0 0 11.3620 5.1676 -3.6435 H 0 0 0 0 0 0 9.7660 5.9076 -3.5448 H 0 0 0 0 0 0 7.6891 3.8078 2.3505 H 0 0 0 0 0 0 7.8893 2.2207 1.5878 H 0 0 0 0 0 0 5.6602 3.7784 -0.1074 H 0 0 0 0 0 0 3.0961 2.7245 2.4539 H 0 0 0 0 0 0 0.6639 2.6484 1.9575 H 0 0 0 0 0 0 3.9121 3.8797 -1.6809 H 0 0 0 0 0 0 -0.9711 3.7352 -2.6414 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00619616 > -2.25462 > 0.000119254 > 1 > ZINC00619616-471 $$$$ ZINC00619715 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.3324 15.0906 -0.1668 C 0 0 0 0 0 0 3.6783 13.7294 -0.4246 C 0 0 0 0 0 0 3.2136 13.0495 0.8756 C 0 0 0 0 0 0 2.5896 11.7486 0.6173 N 0 0 0 0 0 0 1.2630 11.5809 0.3896 C 0 0 0 0 0 0 0.3783 12.4355 0.3582 O 0 0 0 0 0 0 1.0541 10.1272 0.1786 C 0 0 0 0 0 0 -0.1180 9.4087 -0.1050 C 0 0 0 0 0 0 0.0108 8.0070 -0.2639 C 0 0 0 0 0 0 1.2771 7.3612 -0.1300 C 0 0 0 0 0 0 2.4386 8.1310 0.1427 C 0 0 0 0 0 0 2.2758 9.5177 0.2951 C 0 0 0 0 0 0 3.2743 10.5778 0.5816 C 0 0 0 0 0 0 4.4784 10.3931 0.7521 O 0 0 0 0 0 0 1.4078 5.8765 -0.3186 C 0 0 0 0 0 0 2.4278 5.4014 -0.8132 O 0 0 0 0 0 0 0.3804 5.1606 0.1692 N 0 0 0 0 0 0 0.1627 3.7545 0.1477 C 0 0 0 0 0 0 -0.8482 3.2464 0.9924 C 0 0 0 0 0 0 -1.1343 1.8677 1.0162 C 0 0 0 0 0 0 -0.4152 0.9836 0.1909 C 0 0 0 0 0 0 0.5886 1.4780 -0.6610 C 0 0 0 0 0 0 0.8755 2.8579 -0.6881 C 0 0 0 0 0 0 1.2765 0.6122 -1.4591 O 0 0 0 0 0 0 4.6529 15.5514 -1.1016 H 0 0 0 0 0 0 3.6385 15.7769 0.3198 H 0 0 0 0 0 0 5.2109 14.9923 0.4718 H 0 0 0 0 0 0 4.3892 13.0864 -0.9464 H 0 0 0 0 0 0 2.8297 13.8642 -1.0974 H 0 0 0 0 0 0 2.5086 13.6960 1.4019 H 0 0 0 0 0 0 4.0616 12.9210 1.5514 H 0 0 0 0 0 0 -1.0696 9.9124 -0.2067 H 0 0 0 0 0 0 -0.8720 7.4332 -0.5086 H 0 0 0 0 0 0 3.4152 7.6724 0.2290 H 0 0 0 0 0 0 -0.3134 5.7091 0.6495 H 0 0 0 0 0 0 -1.4120 3.9065 1.6357 H 0 0 0 0 0 0 -1.9056 1.4850 1.6683 H 0 0 0 0 0 0 -0.6334 -0.0746 0.2092 H 0 0 0 0 0 0 1.6403 3.2136 -1.3609 H 0 0 0 0 0 0 1.9631 1.0256 -1.9603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00619715 > 40.0031 > 6.94228e-05 > 1 > ZINC00619715-472 $$$$ ZINC00619819 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.5397 3.4879 0.3361 C 0 0 0 0 0 0 11.2902 3.9158 -0.4063 C 0 0 0 0 0 0 11.3953 4.6444 -1.6066 C 0 0 0 0 0 0 10.2330 5.0372 -2.2941 C 0 0 0 0 0 0 8.9601 4.7035 -1.7874 C 0 0 0 0 0 0 8.8405 3.9709 -0.5851 C 0 0 0 0 0 0 10.0183 3.5795 0.1005 C 0 0 0 0 0 0 7.5656 3.6793 -0.1498 O 0 0 0 0 0 0 7.4140 2.9383 1.0612 C 0 0 0 0 0 0 5.9256 2.7310 1.3509 C 0 0 0 0 0 0 5.5877 2.0746 2.3335 O 0 0 0 0 0 0 5.0806 3.2971 0.4726 N 0 0 0 0 0 0 3.6610 3.3035 0.4231 C 0 0 0 0 0 0 2.8273 2.8621 1.4968 C 0 0 0 0 0 0 1.4154 2.9012 1.3934 C 0 0 0 0 0 0 0.8780 3.3952 0.1959 C 0 0 0 0 0 0 1.6729 3.8269 -0.8363 C 0 0 0 0 0 0 3.0737 3.8023 -0.7676 C 0 0 0 0 0 0 0.7741 4.2781 -1.9253 C 0 0 0 0 0 0 1.1195 4.7331 -3.0118 O 0 0 0 0 0 0 -0.4764 4.0852 -1.4705 N 0 0 0 0 0 0 -0.5331 3.5690 -0.2301 C 0 0 0 0 0 0 -1.5340 3.2952 0.4251 O 0 0 0 0 0 0 7.7151 5.1335 -2.5394 C 0 0 0 0 0 0 12.7976 2.4606 0.0774 H 0 0 0 0 0 0 13.3856 4.1279 0.0835 H 0 0 0 0 0 0 12.3878 3.5436 1.4144 H 0 0 0 0 0 0 12.3651 4.9047 -2.0060 H 0 0 0 0 0 0 10.3253 5.5962 -3.2138 H 0 0 0 0 0 0 9.9721 3.0177 1.0206 H 0 0 0 0 0 0 7.8592 3.4742 1.9008 H 0 0 0 0 0 0 7.8912 1.9607 0.9781 H 0 0 0 0 0 0 5.5669 3.7599 -0.2827 H 0 0 0 0 0 0 3.2487 2.4915 2.4190 H 0 0 0 0 0 0 0.7767 2.5682 2.1994 H 0 0 0 0 0 0 3.6650 4.1510 -1.6026 H 0 0 0 0 0 0 -1.2946 4.3066 -2.0070 H 0 0 0 0 0 0 7.0969 5.7729 -1.9090 H 0 0 0 0 0 0 7.9639 5.6875 -3.4446 H 0 0 0 0 0 0 7.1285 4.2604 -2.8261 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00619819 > -2.57807 > 0.000105098 > 1 > ZINC00619819-473 $$$$ ZINC00620375 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 6.1465 9.9319 0.7251 C 0 0 0 0 0 0 4.8867 9.6084 0.3962 C 0 0 0 0 0 0 3.6746 9.8984 1.2604 C 0 0 0 0 0 0 2.6136 10.6108 0.5384 N 0 0 0 0 0 0 2.6456 12.0085 0.4923 C 0 0 0 0 0 0 1.5854 12.6848 0.0048 C 0 0 0 0 0 0 0.4104 11.9731 -0.4983 C 0 0 0 0 0 0 -0.5863 12.5824 -0.8793 O 0 0 0 0 0 0 0.4814 10.5797 -0.5475 N 0 0 0 0 0 0 1.5210 9.9594 -0.0755 C 0 0 0 0 0 0 1.6942 8.1420 -0.1750 S 0 0 0 0 0 0 0.1837 7.6890 -1.0886 C 0 0 0 0 0 0 -0.0014 6.1845 -1.2763 C 0 0 0 0 0 0 -0.5162 5.7786 -2.3155 O 0 0 0 0 0 0 0.4206 5.4104 -0.2595 N 0 0 0 0 0 0 0.3731 4.0041 -0.1050 C 0 0 0 0 0 0 1.0383 3.5049 1.0351 C 0 0 0 0 0 0 1.0435 2.1209 1.2846 C 0 0 0 0 0 0 0.3797 1.2706 0.3883 C 0 0 0 0 0 0 -0.2619 1.8455 -0.7193 C 0 0 0 0 0 0 -0.2654 3.1704 -0.9526 N 0 0 0 0 0 0 3.7365 12.7420 0.9267 N 0 0 0 0 0 0 6.3782 10.4326 1.6540 H 0 0 0 0 0 0 6.9690 9.6955 0.0651 H 0 0 0 0 0 0 4.6960 9.1002 -0.5392 H 0 0 0 0 0 0 3.9804 10.4883 2.1251 H 0 0 0 0 0 0 3.3118 8.9677 1.6941 H 0 0 0 0 0 0 1.5829 13.7641 -0.0339 H 0 0 0 0 0 0 0.2065 8.1701 -2.0674 H 0 0 0 0 0 0 -0.6894 8.0785 -0.5646 H 0 0 0 0 0 0 0.8580 5.9150 0.4923 H 0 0 0 0 0 0 1.5485 4.1648 1.7206 H 0 0 0 0 0 0 1.5494 1.7194 2.1504 H 0 0 0 0 0 0 0.3589 0.2017 0.5413 H 0 0 0 0 0 0 -0.7863 1.2285 -1.4339 H 0 0 0 0 0 0 4.6238 12.2733 1.0451 H 0 0 0 0 0 0 3.8058 13.7281 0.7211 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC00620375 > -28.5975 > 0.000109462 > 1 > ZINC00620375-474 $$$$ ZINC00620845 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.4049 -3.2558 9.9824 C 0 0 0 0 0 0 0.0196 -2.9582 9.5707 C 0 0 0 0 0 0 1.1029 -3.2560 10.4091 C 0 0 0 0 0 0 2.3761 -2.9327 9.9182 C 0 0 0 0 0 0 2.5427 -2.3654 8.7157 N 0 0 0 0 0 0 1.4459 -2.1248 8.0128 C 0 0 0 0 0 0 0.1926 -2.3886 8.3680 N 0 0 0 0 0 0 1.7182 -1.3956 6.4263 S 0 0 0 0 0 0 0.0336 -0.8633 6.0264 C 0 0 0 0 0 0 0.0643 -0.0485 4.7595 C 0 0 0 0 0 0 0.0046 -0.7263 3.6211 N 0 0 0 0 0 0 0.0890 0.0391 2.5331 C 0 0 0 0 0 0 0.1991 1.3736 2.5382 N 0 0 0 0 0 0 0.2415 1.8785 3.7511 C 0 0 0 0 0 0 0.1702 1.2653 4.9052 N 0 0 0 0 0 0 0.3566 3.2275 3.8176 N 0 0 0 0 0 0 0.0455 -0.6469 1.2002 C 0 0 0 0 0 0 -0.0359 -2.0646 1.1635 C 0 0 0 0 0 0 -0.0825 -2.7720 -0.0532 C 0 0 0 0 0 0 -0.0485 -2.0738 -1.2712 C 0 0 0 0 0 0 0.0337 -0.6712 -1.2666 C 0 0 0 0 0 0 0.0819 0.0438 -0.0530 C 0 0 0 0 0 0 0.1644 1.4049 -0.1501 O 0 0 0 0 0 0 3.6284 -3.1997 10.7231 C 0 0 0 0 0 0 -1.8371 -2.3914 10.4859 H 0 0 0 0 0 0 -2.0181 -3.4892 9.1116 H 0 0 0 0 0 0 -1.4427 -4.1076 10.6612 H 0 0 0 0 0 0 0.9660 -3.7098 11.3801 H 0 0 0 0 0 0 -0.3700 -0.2656 6.8444 H 0 0 0 0 0 0 -0.6124 -1.7327 5.9012 H 0 0 0 0 0 0 0.2159 3.6599 4.7150 H 0 0 0 0 0 0 0.2087 3.7630 2.9797 H 0 0 0 0 0 0 -0.0614 -2.6328 2.0817 H 0 0 0 0 0 0 -0.1432 -3.8510 -0.0492 H 0 0 0 0 0 0 -0.0833 -2.6105 -2.2081 H 0 0 0 0 0 0 0.0619 -0.1342 -2.2039 H 0 0 0 0 0 0 0.2176 1.7649 0.7385 H 0 0 0 0 0 0 3.8564 -2.3420 11.3553 H 0 0 0 0 0 0 3.5022 -4.0765 11.3577 H 0 0 0 0 0 0 4.4798 -3.3767 10.0651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00620845 > -288.86 > 7.93047e-05 > 1 > ZINC00620845-475 $$$$ ZINC00620935 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.8282 8.1739 -3.7876 C 0 0 0 0 0 0 10.9518 8.1356 -2.7348 C 0 0 0 0 0 0 11.8482 9.3778 -2.8636 C 0 0 0 0 0 0 10.4145 7.9915 -1.2914 C 0 0 0 0 0 0 9.7249 6.6501 -1.0166 C 0 0 0 0 0 0 10.3293 5.6062 -1.2489 O 0 0 0 0 0 0 8.4810 6.7201 -0.5102 N 0 0 0 0 0 0 7.5822 5.6745 -0.1607 C 0 0 0 0 0 0 7.7315 4.3293 -0.5787 C 0 0 0 0 0 0 6.7849 3.3575 -0.2012 C 0 0 0 0 0 0 5.6737 3.7145 0.5849 C 0 0 0 0 0 0 5.5186 5.0518 1.0026 C 0 0 0 0 0 0 6.4642 6.0251 0.6269 C 0 0 0 0 0 0 4.7652 2.7534 0.9443 O 0 0 0 0 0 0 3.4732 2.9176 0.5181 C 0 0 0 0 0 0 3.1699 2.9679 -0.8725 C 0 0 0 0 0 0 1.8375 3.1307 -1.3245 C 0 0 0 0 0 0 0.8430 3.2339 -0.3391 C 0 0 0 0 0 0 1.1329 3.1798 1.0030 C 0 0 0 0 0 0 2.4420 3.0186 1.4830 C 0 0 0 0 0 0 -0.1483 3.3168 1.7365 C 0 0 0 0 0 0 -0.2945 3.3201 2.9550 O 0 0 0 0 0 0 -1.0979 3.4397 0.7923 N 0 0 0 0 0 0 -0.6258 3.4049 -0.4661 C 0 0 0 0 0 0 -1.2624 3.4964 -1.5114 O 0 0 0 0 0 0 10.2380 8.2711 -4.7936 H 0 0 0 0 0 0 9.2334 7.2597 -3.7743 H 0 0 0 0 0 0 9.1534 9.0143 -3.6231 H 0 0 0 0 0 0 11.5754 7.2655 -2.9512 H 0 0 0 0 0 0 12.6845 9.3352 -2.1648 H 0 0 0 0 0 0 12.2691 9.4573 -3.8666 H 0 0 0 0 0 0 11.2931 10.2948 -2.6631 H 0 0 0 0 0 0 9.7452 8.8204 -1.0590 H 0 0 0 0 0 0 11.2441 8.0638 -0.5870 H 0 0 0 0 0 0 8.1507 7.6529 -0.3266 H 0 0 0 0 0 0 8.5604 4.0148 -1.1944 H 0 0 0 0 0 0 6.9101 2.3333 -0.5200 H 0 0 0 0 0 0 4.6709 5.3299 1.6113 H 0 0 0 0 0 0 6.3221 7.0433 0.9577 H 0 0 0 0 0 0 3.9690 2.8812 -1.5947 H 0 0 0 0 0 0 1.5915 3.1718 -2.3762 H 0 0 0 0 0 0 2.6497 2.9742 2.5426 H 0 0 0 0 0 0 -2.0716 3.5482 1.0077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC00620935 > 3.24115 > 6.27112e-05 > 1 > ZINC00620935-476 $$$$ ZINC00621001 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.8254 -8.5628 0.1735 C 0 0 0 0 0 0 -2.6632 -8.0229 1.0230 C 0 0 0 0 0 0 -2.2822 -6.6611 0.6329 N 0 0 0 0 0 0 -1.3440 -6.3797 -0.3060 C 0 0 0 0 0 0 -0.6713 -7.1643 -0.9740 O 0 0 0 0 0 0 -1.2612 -4.9006 -0.3873 C 0 0 0 0 0 0 -0.4667 -4.0778 -1.2009 C 0 0 0 0 0 0 -0.6262 -2.6785 -1.0491 C 0 0 0 0 0 0 -1.5478 -2.1381 -0.1021 C 0 0 0 0 0 0 -2.3417 -3.0095 0.6894 C 0 0 0 0 0 0 -2.1583 -4.3910 0.5146 C 0 0 0 0 0 0 -2.8205 -5.5412 1.1790 C 0 0 0 0 0 0 -3.6796 -5.4581 2.0556 O 0 0 0 0 0 0 -1.7241 -0.6527 0.0389 C 0 0 0 0 0 0 -2.8229 -0.1814 0.3205 O 0 0 0 0 0 0 -0.5880 0.0558 -0.0730 N 0 0 0 0 0 0 -0.4000 1.4644 -0.0211 C 0 0 0 0 0 0 0.9018 1.9364 0.2503 C 0 0 0 0 0 0 1.1709 3.3185 0.2977 C 0 0 0 0 0 0 0.1375 4.2569 0.0619 C 0 0 0 0 0 0 -1.1566 3.7821 -0.2228 C 0 0 0 0 0 0 -1.4316 2.4023 -0.2673 C 0 0 0 0 0 0 -2.1407 4.6924 -0.4607 O 0 0 0 0 0 0 0.3023 5.6265 0.0842 O 0 0 0 0 0 0 1.5921 6.1378 0.3869 C 0 0 0 0 0 0 -4.7173 -7.9434 0.2787 H 0 0 0 0 0 0 -3.5626 -8.6003 -0.8845 H 0 0 0 0 0 0 -4.0913 -9.5746 0.4814 H 0 0 0 0 0 0 -1.8021 -8.6877 0.9317 H 0 0 0 0 0 0 -2.9415 -8.0401 2.0785 H 0 0 0 0 0 0 0.2243 -4.5019 -1.9166 H 0 0 0 0 0 0 -0.0463 -2.0218 -1.6822 H 0 0 0 0 0 0 -3.0640 -2.6288 1.4000 H 0 0 0 0 0 0 0.2430 -0.5043 -0.1632 H 0 0 0 0 0 0 1.7089 1.2422 0.4340 H 0 0 0 0 0 0 2.1793 3.6335 0.5160 H 0 0 0 0 0 0 -2.4386 2.0881 -0.4993 H 0 0 0 0 0 0 -1.7751 5.5624 -0.3748 H 0 0 0 0 0 0 1.9213 5.8277 1.3796 H 0 0 0 0 0 0 2.3292 5.8239 -0.3534 H 0 0 0 0 0 0 1.5592 7.2273 0.3768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00621001 > 41.4811 > 8.49016e-05 > 1 > ZINC00621001-477 $$$$ ZINC00621164 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -12.3814 1.6943 3.2333 C 0 0 0 0 0 0 -10.9803 1.7419 2.6090 C 0 0 0 0 0 0 -10.5870 3.1542 2.1352 C 0 0 0 0 0 0 -9.2121 3.2073 1.4599 C 0 0 0 0 0 0 -8.3734 2.3419 1.7029 O 0 0 0 0 0 0 -9.0078 4.2499 0.6364 N 0 0 0 0 0 0 -7.8512 4.5625 -0.1292 C 0 0 0 0 0 0 -7.6570 5.9104 -0.5009 C 0 0 0 0 0 0 -6.5383 6.2847 -1.2706 C 0 0 0 0 0 0 -5.6071 5.3122 -1.6809 C 0 0 0 0 0 0 -5.7967 3.9621 -1.3262 C 0 0 0 0 0 0 -6.9214 3.5876 -0.5649 C 0 0 0 0 0 0 -4.9005 3.0091 -1.7305 O 0 0 0 0 0 0 -3.7373 2.9195 -1.0135 C 0 0 0 0 0 0 -3.7540 2.4555 0.3326 C 0 0 0 0 0 0 -2.5583 2.3522 1.0846 C 0 0 0 0 0 0 -1.3692 2.7235 0.4374 C 0 0 0 0 0 0 -1.3505 3.1660 -0.8635 C 0 0 0 0 0 0 -2.5171 3.2788 -1.6356 C 0 0 0 0 0 0 0.0608 3.4610 -1.2084 C 0 0 0 0 0 0 0.4765 3.8816 -2.2840 O 0 0 0 0 0 0 0.7734 3.1760 -0.1043 N 0 0 0 0 0 0 0.0320 2.7338 0.9266 C 0 0 0 0 0 0 0.4189 2.4052 2.0440 O 0 0 0 0 0 0 -12.4491 2.3478 4.1036 H 0 0 0 0 0 0 -13.1451 2.0035 2.5191 H 0 0 0 0 0 0 -12.6250 0.6829 3.5603 H 0 0 0 0 0 0 -10.9346 1.0469 1.7689 H 0 0 0 0 0 0 -10.2515 1.3830 3.3379 H 0 0 0 0 0 0 -10.5754 3.8385 2.9840 H 0 0 0 0 0 0 -11.3396 3.5232 1.4377 H 0 0 0 0 0 0 -9.7516 4.9275 0.6031 H 0 0 0 0 0 0 -8.3579 6.6721 -0.1916 H 0 0 0 0 0 0 -6.3920 7.3190 -1.5454 H 0 0 0 0 0 0 -4.7473 5.5976 -2.2694 H 0 0 0 0 0 0 -7.0506 2.5427 -0.3256 H 0 0 0 0 0 0 -4.6939 2.1790 0.7896 H 0 0 0 0 0 0 -2.5563 2.0037 2.1078 H 0 0 0 0 0 0 -2.4817 3.6257 -2.6583 H 0 0 0 0 0 0 1.7693 3.2840 -0.0536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC00621164 > 3.66243 > 0.000123334 > 1 > ZINC00621164-478 $$$$ ZINC00621224 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 13.7451 3.4349 -0.7787 C 0 0 0 0 0 0 12.2365 3.4396 -0.6419 C 0 0 0 0 0 0 11.5277 4.6583 -0.6559 C 0 0 0 0 0 0 10.1250 4.6647 -0.5257 C 0 0 0 0 0 0 9.4239 3.4484 -0.3807 C 0 0 0 0 0 0 10.1332 2.2320 -0.3615 C 0 0 0 0 0 0 11.5354 2.2257 -0.4919 C 0 0 0 0 0 0 7.6640 3.4066 -0.2135 S 0 0 0 0 0 0 7.0156 5.0693 -0.6026 C 0 0 0 0 0 0 5.4887 5.1752 -0.6378 C 0 0 0 0 0 0 4.9768 6.2756 -0.8279 O 0 0 0 0 0 0 4.8046 4.0341 -0.4453 N 0 0 0 0 0 0 3.4044 3.7958 -0.4118 C 0 0 0 0 0 0 2.4323 4.7209 -0.9034 C 0 0 0 0 0 0 1.0481 4.4250 -0.8569 C 0 0 0 0 0 0 0.6802 3.1853 -0.3142 C 0 0 0 0 0 0 1.6091 2.2885 0.1515 C 0 0 0 0 0 0 2.9872 2.5491 0.1203 C 0 0 0 0 0 0 0.8681 1.1020 0.6422 C 0 0 0 0 0 0 1.3583 0.0884 1.1310 O 0 0 0 0 0 0 -0.4327 1.3730 0.4369 N 0 0 0 0 0 0 -0.6589 2.5746 -0.1227 C 0 0 0 0 0 0 -1.7399 3.0739 -0.4199 O 0 0 0 0 0 0 14.2122 3.5050 0.2039 H 0 0 0 0 0 0 14.0903 2.5188 -1.2588 H 0 0 0 0 0 0 14.0847 4.2777 -1.3816 H 0 0 0 0 0 0 12.0565 5.5943 -0.7646 H 0 0 0 0 0 0 9.6094 5.6116 -0.5351 H 0 0 0 0 0 0 9.6005 1.2994 -0.2469 H 0 0 0 0 0 0 12.0677 1.2856 -0.4750 H 0 0 0 0 0 0 7.3978 5.3818 -1.5746 H 0 0 0 0 0 0 7.3866 5.7795 0.1366 H 0 0 0 0 0 0 5.4023 3.2416 -0.2533 H 0 0 0 0 0 0 2.7261 5.6682 -1.3299 H 0 0 0 0 0 0 0.3054 5.1191 -1.2242 H 0 0 0 0 0 0 3.6881 1.8172 0.4969 H 0 0 0 0 0 0 -1.1692 0.7364 0.6786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 M END > ZINC00621224 > -6.82885 > 9.26402e-05 > 1 > ZINC00621224-479 $$$$ ZINC00626811 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.8900 5.9440 -1.5889 C 0 0 0 0 0 0 1.2950 6.0121 -0.1718 C 0 0 0 0 0 0 -0.0307 5.3543 -0.0998 N 0 0 0 0 0 0 -0.0857 3.9238 0.1011 C 0 0 0 0 0 0 1.0877 3.1255 0.1689 C 0 0 0 0 0 0 1.0101 1.7376 0.3868 C 0 0 0 0 0 0 -0.2409 1.1184 0.5376 C 0 0 0 0 0 0 -1.4125 1.8900 0.4577 C 0 0 0 0 0 0 -1.3417 3.2846 0.2332 C 0 0 0 0 0 0 -2.5457 4.1122 0.1103 C 0 0 0 0 0 0 -2.4501 5.4500 -0.0963 C 0 0 0 0 0 0 -1.1477 6.1443 -0.2083 C 0 0 0 0 0 0 -1.0335 7.3664 -0.3537 O 0 0 0 0 0 0 -3.6217 6.3131 -0.2780 C 0 0 0 0 0 0 -3.8179 7.0562 -1.2392 O 0 0 0 0 0 0 -4.4921 6.1823 0.7429 N 0 0 0 0 0 0 -5.7469 6.8227 0.9665 C 0 0 0 0 0 0 -6.5516 7.2657 -0.1128 C 0 0 0 0 0 0 -7.8049 7.8594 0.1186 C 0 0 0 0 0 0 -8.2826 8.0039 1.4311 C 0 0 0 0 0 0 -7.5016 7.5579 2.5125 C 0 0 0 0 0 0 -6.2286 6.9747 2.3018 C 0 0 0 0 0 0 -5.4367 6.5028 3.4963 C 0 0 0 0 0 0 -4.7075 5.5163 3.4499 O 0 0 0 0 0 0 -5.5095 7.2549 4.5878 N 0 0 0 0 0 0 -3.7102 3.4322 0.1565 O 0 0 0 0 0 0 1.2538 6.4683 -2.3032 H 0 0 0 0 0 0 2.8735 6.4133 -1.6195 H 0 0 0 0 0 0 2.0008 4.9166 -1.9357 H 0 0 0 0 0 0 1.2571 7.0577 0.1387 H 0 0 0 0 0 0 1.9781 5.5806 0.5578 H 0 0 0 0 0 0 2.0745 3.5432 0.0498 H 0 0 0 0 0 0 1.9136 1.1471 0.4370 H 0 0 0 0 0 0 -0.3044 0.0531 0.7057 H 0 0 0 0 0 0 -2.3681 1.3974 0.5642 H 0 0 0 0 0 0 -4.1592 5.6383 1.5340 H 0 0 0 0 0 0 -6.2286 7.1517 -1.1371 H 0 0 0 0 0 0 -8.4029 8.1940 -0.7168 H 0 0 0 0 0 0 -9.2522 8.4481 1.6064 H 0 0 0 0 0 0 -7.9007 7.6556 3.5114 H 0 0 0 0 0 0 -6.0534 8.1016 4.5759 H 0 0 0 0 0 0 -4.9659 6.9821 5.3905 H 0 0 0 0 0 0 -4.4233 4.0321 -0.0094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 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 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00626811 > 49.7847 > 0.000127207 > 1 > ZINC00626811-480 $$$$ ZINC00627266 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.7168 7.2555 -1.9467 C 0 0 0 0 0 0 3.7595 7.8472 -1.0110 N 0 0 0 0 0 0 2.4210 7.3721 -0.9848 C 0 0 0 0 0 0 1.5498 7.9285 -0.1116 C 0 0 0 0 0 0 1.9353 9.0119 0.7943 C 0 0 0 0 0 0 1.1571 9.5564 1.5726 O 0 0 0 0 0 0 3.2293 9.3663 0.6843 N 0 0 0 0 0 0 3.5464 10.1032 1.2909 H 0 0 0 0 0 0 4.1567 8.8451 -0.1605 C 0 0 0 0 0 0 5.3072 9.2776 -0.1399 O 0 0 0 0 0 0 0.3255 7.2841 -0.2773 N 0 0 0 0 0 0 0.5525 6.3765 -1.2610 C 0 0 0 0 0 0 1.8034 6.3815 -1.7366 N 0 0 0 0 0 0 -0.6836 5.2917 -1.8845 S 0 0 0 0 0 0 -0.4068 3.8708 -0.8984 C 0 0 0 0 0 0 0.4589 2.9207 -1.2846 N 0 0 0 0 0 0 1.0073 2.9754 -2.1271 H 0 0 0 0 0 0 0.4408 1.9344 -0.3165 C 0 0 0 0 0 0 1.1170 0.7138 -0.1449 C 0 0 0 0 0 0 0.8414 -0.0611 0.9998 C 0 0 0 0 0 0 -0.0989 0.3882 1.9518 C 0 0 0 0 0 0 -0.7716 1.6160 1.7687 C 0 0 0 0 0 0 -0.5126 2.4090 0.6319 C 0 0 0 0 0 0 -1.0391 3.6307 0.2486 N 0 0 0 0 0 0 -0.9153 7.5293 0.4474 C 0 0 0 0 0 0 -0.9366 6.8442 1.7996 C 0 0 0 0 0 0 -0.9943 7.4857 2.9765 C 0 0 0 0 0 0 5.1576 8.0259 -2.5809 H 0 0 0 0 0 0 5.5237 6.7635 -1.4023 H 0 0 0 0 0 0 4.2577 6.5148 -2.6014 H 0 0 0 0 0 0 1.8355 0.3712 -0.8743 H 0 0 0 0 0 0 1.3505 -1.0041 1.1507 H 0 0 0 0 0 0 -0.3062 -0.2124 2.8271 H 0 0 0 0 0 0 -1.4920 1.9611 2.4940 H 0 0 0 0 0 0 -1.0542 8.6048 0.5610 H 0 0 0 0 0 0 -1.7633 7.1766 -0.1396 H 0 0 0 0 0 0 -0.9055 5.7640 1.7913 H 0 0 0 0 0 0 -1.0106 6.9395 3.9083 H 0 0 0 0 0 0 -1.0229 8.5652 3.0270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 36 1 0 0 0 26 27 2 0 0 0 26 37 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 M END > ZINC00627266 > -35.7963 > 0.000148831 > 1 > ZINC00627266-481 $$$$ ZINC00627266 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 4.6129 8.0783 2.8785 C 0 0 0 0 0 0 3.8169 8.2767 1.6615 N 0 0 0 0 0 0 2.6726 7.4794 1.3954 C 0 0 0 0 0 0 1.9338 7.6700 0.2839 C 0 0 0 0 0 0 2.3277 8.7357 -0.6912 C 0 0 0 0 0 0 1.7057 8.9340 -1.7271 O 0 0 0 0 0 0 3.4214 9.4298 -0.3299 N 0 0 0 0 0 0 3.7172 10.1636 -0.9576 H 0 0 0 0 0 0 4.1784 9.2620 0.7812 C 0 0 0 0 0 0 5.1525 9.9750 0.9720 O 0 0 0 0 0 0 0.8662 6.8037 0.3187 N 0 0 0 0 0 0 0.9799 6.0618 1.4457 C 0 0 0 0 0 0 -0.1752 4.8584 2.0688 S 0 0 0 0 0 0 -0.0350 3.4354 1.0154 C 0 0 0 0 0 0 0.8182 2.3858 1.1882 N 0 0 0 0 0 0 1.4702 2.2838 1.9557 H 0 0 0 0 0 0 0.5807 1.4278 0.2019 C 0 0 0 0 0 0 1.1844 0.2001 -0.0560 C 0 0 0 0 0 0 0.6763 -0.5363 -1.1487 C 0 0 0 0 0 0 -0.3902 -0.0492 -1.9332 C 0 0 0 0 0 0 -0.9973 1.1960 -1.6600 C 0 0 0 0 0 0 -0.4868 1.9139 -0.5825 C 0 0 0 0 0 0 -0.2536 6.7287 -0.6321 C 0 0 0 0 0 0 -1.3342 7.7383 -0.3087 C 0 0 0 0 0 0 -1.6451 8.7819 -1.0912 C 0 0 0 0 0 0 5.6598 7.8921 2.6278 H 0 0 0 0 0 0 4.5845 8.9741 3.5030 H 0 0 0 0 0 0 4.2714 7.2421 3.4869 H 0 0 0 0 0 0 1.9973 -0.2039 0.5342 H 0 0 0 0 0 0 1.1073 -1.5019 -1.3918 H 0 0 0 0 0 0 -0.7524 -0.6518 -2.7596 H 0 0 0 0 0 0 -1.8211 1.5416 -2.2723 H 0 0 0 0 0 0 0.1308 6.8924 -1.6408 H 0 0 0 0 0 0 -0.6827 5.7315 -0.6306 H 0 0 0 0 0 0 -1.8851 7.5997 0.6120 H 0 0 0 0 0 0 -2.4298 9.4740 -0.8158 H 0 0 0 0 0 0 -1.1275 8.9706 -2.0226 H 0 0 0 0 0 0 2.0723 6.4818 2.1199 N 0 3 0 0 0 0 2.3464 6.1678 3.0436 H 0 0 0 0 0 0 -0.8512 3.1432 -0.0362 N 0 3 0 0 0 0 -1.6376 3.7102 -0.3321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 38 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 38 39 1 0 0 0 40 41 1 0 0 0 M CHG 2 38 1 40 1 M END > ZINC00627266 > 62.5869 > 0.000142885 > 1 > ZINC00627266-482 $$$$ ZINC00627266 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.6042 6.3395 -0.0324 C 0 0 0 0 0 0 3.6188 7.4259 -0.0199 N 0 0 0 0 0 0 2.2284 7.1440 -0.0189 C 0 0 0 0 0 0 1.3125 8.1337 -0.0083 C 0 0 0 0 0 0 1.7670 9.5577 0.0038 C 0 0 0 0 0 0 0.9869 10.5027 0.0064 O 0 0 0 0 0 0 3.1049 9.7025 0.0065 N 0 0 0 0 0 0 3.4506 10.6497 0.0163 H 0 0 0 0 0 0 4.0444 8.7258 -0.0039 C 0 0 0 0 0 0 5.2323 9.0201 0.0010 O 0 0 0 0 0 0 0.0620 7.5652 -0.0008 N 0 0 0 0 0 0 0.2262 6.2212 -0.0018 C 0 0 0 0 0 0 -1.0722 5.0060 0.0303 S 0 0 0 0 0 0 -0.2650 3.4332 0.0257 C 0 0 0 0 0 0 -0.9913 2.3063 0.0414 N 0 0 0 0 0 0 -1.9995 2.2719 0.0553 H 0 0 0 0 0 0 -0.1077 1.2428 0.0339 C 0 0 0 0 0 0 -0.2535 -0.1542 0.0425 C 0 0 0 0 0 0 0.9040 -0.9573 0.0300 C 0 0 0 0 0 0 2.1827 -0.3610 0.0091 C 0 0 0 0 0 0 2.3185 1.0441 0.0006 C 0 0 0 0 0 0 1.1737 1.8670 0.0128 C 0 0 0 0 0 0 1.0609 3.2531 0.0079 N 0 0 0 0 0 0 -1.2456 8.2380 0.0336 C 0 0 0 0 0 0 -1.6857 8.5389 1.4504 C 0 0 0 0 0 0 -1.7576 9.7730 1.9706 C 0 0 0 0 0 0 5.2597 6.4265 -0.9015 H 0 0 0 0 0 0 5.2339 6.3843 0.8586 H 0 0 0 0 0 0 4.1504 5.3493 -0.0641 H 0 0 0 0 0 0 -1.2304 -0.6159 0.0585 H 0 0 0 0 0 0 0.8143 -2.0367 0.0363 H 0 0 0 0 0 0 3.0636 -0.9901 -0.0004 H 0 0 0 0 0 0 3.3033 1.4832 -0.0155 H 0 0 0 0 0 0 -1.1811 9.1576 -0.5501 H 0 0 0 0 0 0 -1.9942 7.6171 -0.4609 H 0 0 0 0 0 0 -1.9584 7.6925 2.0661 H 0 0 0 0 0 0 -2.0836 9.9318 2.9891 H 0 0 0 0 0 0 -1.4958 10.6475 1.3904 H 0 0 0 0 0 0 1.5453 5.9614 -0.0173 N 0 3 0 0 0 0 1.9040 5.0049 -0.0166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 39 2 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 25 26 2 0 0 0 25 36 1 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC00627266 > -34.616 > 8.61834e-05 > 1 > ZINC00627266-483 $$$$ ZINC00628252 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 4.2462 3.3166 4.0745 C 0 0 0 0 0 0 3.4826 4.5591 3.6657 C 0 0 0 0 0 0 4.0790 5.5204 2.8212 C 0 0 0 0 0 0 3.3519 6.6610 2.4252 C 0 0 0 0 0 0 2.0281 6.8350 2.8764 C 0 0 0 0 0 0 1.4346 5.8873 3.7323 C 0 0 0 0 0 0 2.1631 4.7483 4.1268 C 0 0 0 0 0 0 1.0454 8.2257 2.3031 S 0 0 0 0 0 0 1.4949 9.4235 3.0225 O 0 0 0 0 0 0 -0.3727 7.8319 2.2912 O 0 0 0 0 0 0 1.5039 8.4454 0.6627 N 0 0 2 0 0 0 0.9169 7.6408 -0.4148 C 0 0 1 0 0 0 -0.1626 7.7988 -0.3758 H 0 0 0 0 0 0 1.4004 8.1947 -1.7861 C 0 0 0 0 0 0 0.7016 9.5232 -2.1263 C 0 0 0 0 0 0 2.9321 8.3561 -1.9107 C 0 0 0 0 0 0 1.1150 6.1233 -0.2380 C 0 0 0 0 0 0 2.0638 5.5567 -0.7740 O 0 0 0 0 0 0 0.2090 5.5138 0.5453 N 0 0 0 0 0 0 0.1722 4.1759 1.0267 C 0 0 0 0 0 0 -1.0191 3.7533 1.6544 C 0 0 0 0 0 0 -1.1169 2.4615 2.2065 C 0 0 0 0 0 0 -0.0197 1.5825 2.1447 C 0 0 0 0 0 0 1.1757 1.9950 1.5295 C 0 0 0 0 0 0 1.2736 3.2852 0.9714 C 0 0 0 0 0 0 2.2393 1.1426 1.4858 O 0 0 0 0 0 0 4.4578 3.3376 5.1439 H 0 0 0 0 0 0 3.6583 2.4234 3.8584 H 0 0 0 0 0 0 5.1932 3.2345 3.5406 H 0 0 0 0 0 0 5.0900 5.3832 2.4649 H 0 0 0 0 0 0 3.8017 7.3894 1.7687 H 0 0 0 0 0 0 0.4158 6.0283 4.0625 H 0 0 0 0 0 0 1.6995 4.0121 4.7684 H 0 0 0 0 0 0 2.4992 8.6204 0.5568 H 0 0 0 0 0 0 1.0958 7.4774 -2.5512 H 0 0 0 0 0 0 0.9488 10.3004 -1.4020 H 0 0 0 0 0 0 0.9960 9.8836 -3.1124 H 0 0 0 0 0 0 -0.3831 9.4119 -2.1319 H 0 0 0 0 0 0 3.4655 7.4308 -1.6957 H 0 0 0 0 0 0 3.2055 8.6480 -2.9250 H 0 0 0 0 0 0 3.3164 9.1261 -1.2420 H 0 0 0 0 0 0 -0.5133 6.1274 0.9023 H 0 0 0 0 0 0 -1.8686 4.4180 1.7226 H 0 0 0 0 0 0 -2.0329 2.1447 2.6831 H 0 0 0 0 0 0 -0.0929 0.5926 2.5719 H 0 0 0 0 0 0 2.2106 3.5854 0.5302 H 0 0 0 0 0 0 2.9631 1.4820 0.9815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 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 16 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00628252 > 12_S_11_17_14_13 > -30.3321 > 8.84548e-05 > 1 > 11_S_8_12_34 > 12_S_11_17_14_13 > 11_S_8_12_34 > 12_S_11_17_14_13 > ZINC00628252-484 $$$$ ZINC00628254 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.2204 8.1608 -1.9452 C 0 0 0 0 0 0 0.2199 7.0605 -1.0016 C 0 0 0 0 0 0 -0.6646 6.5863 -0.0090 C 0 0 0 0 0 0 -0.2568 5.5608 0.8672 C 0 0 0 0 0 0 1.0333 5.0118 0.7445 C 0 0 0 0 0 0 1.9227 5.4808 -0.2417 C 0 0 0 0 0 0 1.5132 6.5066 -1.1169 C 0 0 0 0 0 0 1.5270 3.6851 1.8415 S 0 0 0 0 0 0 0.9439 3.9062 3.1702 O 0 0 0 0 0 0 2.9670 3.4363 1.6790 O 0 0 0 0 0 0 0.7207 2.3318 1.1804 N 0 0 1 0 0 0 1.1854 1.7395 -0.0811 C 0 0 2 0 0 0 1.7759 2.4880 -0.6117 H 0 0 0 0 0 0 -0.0449 1.4195 -0.9775 C 0 0 0 0 0 0 -1.0612 0.4606 -0.3228 C 0 0 0 0 0 0 -0.7488 2.7023 -1.4560 C 0 0 0 0 0 0 2.1583 0.5592 0.1255 C 0 0 0 0 0 0 2.0111 -0.4822 -0.5097 O 0 0 0 0 0 0 3.1447 0.7691 1.0126 N 0 0 0 0 0 0 4.1875 -0.0935 1.4480 C 0 0 0 0 0 0 4.1959 -1.4941 1.2377 C 0 0 0 0 0 0 5.2643 -2.2773 1.7165 C 0 0 0 0 0 0 6.3293 -1.6761 2.4132 C 0 0 0 0 0 0 6.3231 -0.2858 2.6354 C 0 0 0 0 0 0 5.2552 0.4983 2.1576 C 0 0 0 0 0 0 7.3464 0.3094 3.3130 O 0 0 0 0 0 0 -0.9353 8.8269 -1.4611 H 0 0 0 0 0 0 0.6302 8.7616 -2.2689 H 0 0 0 0 0 0 -0.6942 7.7323 -2.8288 H 0 0 0 0 0 0 -1.6568 7.0046 0.0846 H 0 0 0 0 0 0 -0.9238 5.1852 1.6298 H 0 0 0 0 0 0 2.9109 5.0523 -0.3235 H 0 0 0 0 0 0 2.1953 6.8655 -1.8747 H 0 0 0 0 0 0 0.5388 1.6279 1.8939 H 0 0 0 0 0 0 0.3268 0.9227 -1.8761 H 0 0 0 0 0 0 -1.5216 0.9020 0.5612 H 0 0 0 0 0 0 -1.8629 0.2109 -1.0180 H 0 0 0 0 0 0 -0.5962 -0.4785 -0.0221 H 0 0 0 0 0 0 -0.0510 3.3821 -1.9460 H 0 0 0 0 0 0 -1.5375 2.4725 -2.1727 H 0 0 0 0 0 0 -1.2077 3.2389 -0.6256 H 0 0 0 0 0 0 3.1770 1.7177 1.3816 H 0 0 0 0 0 0 3.3924 -1.9936 0.7178 H 0 0 0 0 0 0 5.2628 -3.3442 1.5485 H 0 0 0 0 0 0 7.1406 -2.2913 2.7734 H 0 0 0 0 0 0 5.2648 1.5640 2.3388 H 0 0 0 0 0 0 8.0147 -0.2925 3.6006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 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 16 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00628254 > 12_R_11_17_14_13 > -30.1812 > 7.08373e-05 > 1 > 11_R_8_12_34 > 12_R_11_17_14_13 > 11_R_8_12_34 > 12_R_11_17_14_13 > ZINC00628254-485 $$$$ ZINC00629534 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.2719 1.0579 -0.4157 C 0 0 0 0 0 0 -0.9888 1.5765 0.6947 O 0 0 0 0 0 0 -0.8842 2.9235 0.9628 C 0 0 0 0 0 0 -0.0871 3.8265 0.2216 C 0 0 0 0 0 0 -0.0337 5.1872 0.5771 C 0 0 0 0 0 0 -0.7790 5.6795 1.6760 C 0 0 0 0 0 0 -1.5927 4.7822 2.4068 C 0 0 0 0 0 0 -1.6255 3.4150 2.0522 C 0 0 0 0 0 0 -2.4089 5.2759 3.6039 C 0 0 1 0 0 0 -2.5591 6.3521 3.5133 H 0 0 0 0 0 0 -3.8122 4.6802 3.7031 C 0 0 0 0 0 0 -4.2089 3.9657 4.7757 C 0 0 0 0 0 0 -5.5511 3.3967 4.8642 C 0 0 0 0 0 0 -5.9860 2.6216 5.9601 C 0 0 0 0 0 0 -7.2936 2.0979 5.9752 C 0 0 0 0 0 0 -8.1640 2.3481 4.8965 C 0 0 0 0 0 0 -7.7271 3.1220 3.8033 C 0 0 0 0 0 0 -6.4199 3.6487 3.7831 C 0 0 0 0 0 0 -6.0198 4.4066 2.7046 O 0 0 0 0 0 0 -4.7720 4.9671 2.5920 C 0 0 0 0 0 0 -4.4895 5.6776 1.6291 O 0 0 0 0 0 0 -3.3931 3.7405 5.8609 O 0 0 0 0 0 0 -2.1555 4.3328 5.9262 C 0 0 0 0 0 0 -1.6500 5.0610 4.9040 C 0 0 0 0 0 0 -0.3701 5.6912 5.0015 C 0 0 0 0 0 0 0.6689 6.1856 5.1446 N 0 0 0 0 0 0 -1.5294 4.0880 7.1334 N 0 0 0 0 0 0 -0.7498 6.9954 2.0860 O 0 0 0 0 0 0 0.2062 7.8650 1.4984 C 0 0 0 0 0 0 -0.4663 -0.0110 -0.5019 H 0 0 0 0 0 0 0.8040 1.1882 -0.2914 H 0 0 0 0 0 0 -0.5883 1.5266 -1.3486 H 0 0 0 0 0 0 0.4990 3.5008 -0.6234 H 0 0 0 0 0 0 0.5919 5.8368 -0.0146 H 0 0 0 0 0 0 -2.2274 2.7205 2.6193 H 0 0 0 0 0 0 -5.3207 2.4257 6.7885 H 0 0 0 0 0 0 -7.6282 1.5037 6.8137 H 0 0 0 0 0 0 -9.1673 1.9467 4.9064 H 0 0 0 0 0 0 -8.3959 3.3139 2.9767 H 0 0 0 0 0 0 -0.5946 4.4134 7.3472 H 0 0 0 0 0 0 -1.9587 3.5042 7.8379 H 0 0 0 0 0 0 0.1591 8.8354 1.9923 H 0 0 0 0 0 0 1.2210 7.4833 1.6196 H 0 0 0 0 0 0 0.0010 8.0243 0.4391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00629534 > 9_R_11_24_7_10 > 37.0607 > 7.3927e-05 > 1 > 9_R_11_24_7_10 > 9_R_11_24_7_10 > ZINC00629534-486 $$$$ ZINC00632664 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8206 6.2432 -0.2573 C 0 0 0 0 0 0 -2.5146 5.4721 -0.1920 C 0 0 0 0 0 0 -1.9643 5.1490 1.0664 C 0 0 0 0 0 0 -0.7561 4.4325 1.1529 C 0 0 0 0 0 0 -0.0900 4.0268 -0.0199 C 0 0 0 0 0 0 -0.6310 4.3576 -1.2789 C 0 0 0 0 0 0 -1.8428 5.0745 -1.3732 C 0 0 0 0 0 0 -2.4066 5.4058 -2.7433 C 0 0 0 0 0 0 1.0921 3.3313 0.0656 O 0 0 0 0 0 0 1.0955 1.9529 0.0101 C 0 0 0 0 0 0 2.3072 1.2651 0.0281 C 0 0 0 0 0 0 2.2575 -0.1416 -0.0322 C 0 0 0 0 0 0 1.0667 -0.7686 -0.1046 N 0 0 0 0 0 0 -0.0149 -0.0137 -0.1133 C 0 0 0 0 0 0 -0.0761 1.3028 -0.0580 N 0 0 0 0 0 0 -1.5586 -0.8977 -0.2076 S 0 0 0 0 0 0 -2.7682 0.4582 -0.2463 C 0 0 0 0 0 0 3.4821 -0.8906 -0.0310 N 0 0 0 0 0 0 3.7220 -2.2615 0.1544 C 0 0 0 0 0 0 5.0783 -2.4316 0.0645 C 0 0 0 0 0 0 5.6108 -1.1484 -0.2118 C 0 0 0 0 0 0 4.6596 -0.2325 -0.2463 N 0 0 0 0 0 0 5.8579 -3.7110 0.1543 C 0 0 0 0 0 0 5.3740 -4.7943 -0.1526 O 0 0 0 0 0 0 7.0930 -3.6294 0.6399 N 0 0 0 0 0 0 2.7034 -3.1798 0.3893 N 0 0 0 0 0 0 -4.5804 5.6633 -0.7816 H 0 0 0 0 0 0 -4.2010 6.4683 0.7393 H 0 0 0 0 0 0 -3.6801 7.1881 -0.7824 H 0 0 0 0 0 0 -2.4658 5.4477 1.9753 H 0 0 0 0 0 0 -0.3428 4.1865 2.1197 H 0 0 0 0 0 0 -0.1112 4.0468 -2.1731 H 0 0 0 0 0 0 -3.3937 4.9603 -2.8676 H 0 0 0 0 0 0 -2.4933 6.4851 -2.8698 H 0 0 0 0 0 0 -1.7665 5.0264 -3.5401 H 0 0 0 0 0 0 3.2440 1.7988 0.0819 H 0 0 0 0 0 0 -2.5912 1.1033 -1.1073 H 0 0 0 0 0 0 -3.7796 0.0598 -0.3134 H 0 0 0 0 0 0 -2.6930 1.0629 0.6579 H 0 0 0 0 0 0 6.6364 -0.8554 -0.3819 H 0 0 0 0 0 0 7.4743 -2.7545 0.9561 H 0 0 0 0 0 0 7.6085 -4.4909 0.7271 H 0 0 0 0 0 0 1.7360 -2.8858 0.2898 H 0 0 0 0 0 0 2.8631 -4.1782 0.3583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00632664 > -84.4461 > 0.000152858 > 1 > ZINC00632664-487 $$$$ ZINC00632673 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9037 4.6172 0.7888 C 0 0 0 0 0 0 -3.6853 3.3656 0.4374 C 0 0 0 0 0 0 -4.8557 3.0471 1.1581 C 0 0 0 0 0 0 -5.5951 1.8925 0.8373 C 0 0 0 0 0 0 -5.1683 1.0513 -0.2075 C 0 0 0 0 0 0 -4.0002 1.3645 -0.9282 C 0 0 0 0 0 0 -3.2491 2.5138 -0.6048 C 0 0 0 0 0 0 -2.1194 2.8130 -1.3242 O 0 0 0 0 0 0 -0.9289 2.2953 -0.8816 C 0 0 0 0 0 0 0.0870 3.1344 -0.4306 C 0 0 0 0 0 0 1.2750 2.5244 0.0084 C 0 0 0 0 0 0 1.4003 1.1824 -0.0333 N 0 0 0 0 0 0 0.3720 0.4851 -0.4937 C 0 0 0 0 0 0 -0.7807 0.9643 -0.9263 N 0 0 0 0 0 0 2.3378 3.3390 0.5172 N 0 0 0 0 0 0 3.6927 3.0415 0.7487 C 0 0 0 0 0 0 4.2691 4.1845 1.2407 C 0 0 0 0 0 0 3.2014 5.1192 1.3098 C 0 0 0 0 0 0 2.0604 4.6258 0.8712 N 0 0 0 0 0 0 3.3271 6.7966 1.8485 S 0 0 0 0 0 0 1.6411 7.4560 1.7734 C 0 0 0 0 0 0 5.6969 4.3976 1.6604 C 0 0 0 0 0 0 6.0084 5.0761 2.6310 O 0 0 0 0 0 0 6.6278 3.8285 0.9002 N 0 0 0 0 0 0 4.2373 1.7834 0.4786 N 0 0 0 0 0 0 -2.5885 5.1409 -0.1141 H 0 0 0 0 0 0 -3.5056 5.3066 1.3811 H 0 0 0 0 0 0 -2.0157 4.3575 1.3656 H 0 0 0 0 0 0 -5.1939 3.6877 1.9598 H 0 0 0 0 0 0 -6.4910 1.6530 1.3919 H 0 0 0 0 0 0 -5.7342 0.1655 -0.4563 H 0 0 0 0 0 0 -3.6677 0.7167 -1.7265 H 0 0 0 0 0 0 -0.0464 4.2050 -0.4123 H 0 0 0 0 0 0 0.4921 -0.5874 -0.5243 H 0 0 0 0 0 0 0.9806 6.8753 2.4174 H 0 0 0 0 0 0 1.6262 8.4945 2.1030 H 0 0 0 0 0 0 1.2612 7.4074 0.7529 H 0 0 0 0 0 0 6.3531 3.2813 0.0988 H 0 0 0 0 0 0 7.5937 3.9811 1.1419 H 0 0 0 0 0 0 3.5426 1.0685 0.2676 H 0 0 0 0 0 0 5.0410 1.4340 0.9803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00632673 > -67.1943 > 0.000161601 > 1 > ZINC00632673-488 $$$$ ZINC00634089 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0299 0.4985 -0.1504 C 0 0 0 0 0 0 0.8486 1.4463 -0.1282 C 0 0 0 0 0 0 1.0540 2.8370 -0.2633 C 0 0 0 0 0 0 -0.0400 3.7307 -0.2465 C 0 0 0 0 0 0 -1.3632 3.2562 -0.0961 C 0 0 0 0 0 0 -2.6786 3.8266 -0.0340 C 0 0 0 0 0 0 -3.5522 2.7668 0.1270 C 0 0 0 0 0 0 -2.8694 1.5693 0.1690 O 0 0 0 0 0 0 -1.5308 1.8574 0.0343 C 0 0 0 0 0 0 -0.4614 0.9477 0.0210 C 0 0 0 0 0 0 -5.0273 2.7123 0.2534 C 0 0 0 0 0 0 -5.7237 3.7249 0.2168 O 0 0 0 0 0 0 -5.5387 1.4893 0.4087 N 0 0 0 0 0 0 -6.9535 1.1939 0.5508 C 0 0 0 0 0 0 -7.2421 -0.2892 0.3896 C 0 0 0 0 0 0 -6.6749 -1.0147 -0.6833 C 0 0 0 0 0 0 -6.9431 -2.3908 -0.8295 C 0 0 0 0 0 0 -7.7789 -3.0392 0.0998 C 0 0 0 0 0 0 -8.3567 -2.3235 1.1651 C 0 0 0 0 0 0 -8.0877 -0.9473 1.3097 C 0 0 0 0 0 0 -8.1438 -4.7826 -0.0828 S 0 0 0 0 0 0 -7.7140 -5.2171 -1.4181 O 0 0 0 0 0 0 -7.7244 -5.4998 1.1275 O 0 0 0 0 0 0 -9.8427 -4.8129 -0.1037 N 0 0 0 0 0 0 -3.0325 5.2821 -0.1258 C 0 0 0 0 0 0 2.2905 0.2454 -1.1784 H 0 0 0 0 0 0 2.9007 0.9539 0.3222 H 0 0 0 0 0 0 1.8039 -0.4247 0.3840 H 0 0 0 0 0 0 2.0562 3.2266 -0.3813 H 0 0 0 0 0 0 0.1297 4.7912 -0.3500 H 0 0 0 0 0 0 -0.6542 -0.1088 0.1238 H 0 0 0 0 0 0 -4.8740 0.7305 0.4399 H 0 0 0 0 0 0 -7.2918 1.5458 1.5269 H 0 0 0 0 0 0 -7.5260 1.7432 -0.1994 H 0 0 0 0 0 0 -6.0373 -0.5186 -1.4017 H 0 0 0 0 0 0 -6.5135 -2.9517 -1.6471 H 0 0 0 0 0 0 -8.9991 -2.8406 1.8635 H 0 0 0 0 0 0 -8.5311 -0.4032 2.1316 H 0 0 0 0 0 0 -10.1605 -4.4779 -1.0102 H 0 0 0 0 0 0 -10.1411 -5.7741 0.0466 H 0 0 0 0 0 0 -3.6907 5.4747 -0.9737 H 0 0 0 0 0 0 -3.5507 5.6189 0.7727 H 0 0 0 0 0 0 -2.1476 5.9065 -0.2483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 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 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00634089 > -24.5487 > 6.46934e-05 > 1 > ZINC00634089-489 $$$$ ZINC00634100 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3858 -9.6000 -1.0971 C 0 0 0 0 0 0 1.3761 -8.4903 -0.7937 C 0 0 0 0 0 0 2.7296 -8.8143 -0.5502 C 0 0 0 0 0 0 3.6756 -7.8062 -0.2656 C 0 0 0 0 0 0 3.2939 -6.4472 -0.2168 C 0 0 0 0 0 0 3.9425 -5.1911 0.0306 C 0 0 0 0 0 0 2.9625 -4.2219 -0.0779 C 0 0 0 0 0 0 1.7422 -4.7911 -0.3760 O 0 0 0 0 0 0 1.9318 -6.1531 -0.4647 C 0 0 0 0 0 0 0.9645 -7.1372 -0.7515 C 0 0 0 0 0 0 -0.4808 -6.7439 -1.0078 C 0 0 0 0 0 0 3.0075 -2.7472 0.0686 C 0 0 0 0 0 0 4.0543 -2.1689 0.3556 O 0 0 0 0 0 0 1.8252 -2.1410 -0.1244 N 0 0 0 0 0 0 1.4798 -0.7649 -0.0600 C 0 0 0 0 0 0 0.1071 -0.4490 0.0515 C 0 0 0 0 0 0 -0.3153 0.8943 0.1083 C 0 0 0 0 0 0 0.6374 1.9276 0.0398 C 0 0 0 0 0 0 2.0070 1.6292 -0.0782 C 0 0 0 0 0 0 2.4291 0.2858 -0.1332 C 0 0 0 0 0 0 0.1108 3.6369 0.1342 S 0 0 0 0 0 0 0.4150 4.3134 -1.1325 O 0 0 0 0 0 0 -1.2354 3.6787 0.7196 O 0 0 0 0 0 0 1.1527 4.2955 1.3042 N 0 0 0 0 0 0 5.3946 -4.9763 0.3438 C 0 0 0 0 0 0 -0.0585 -9.4567 -2.0822 H 0 0 0 0 0 0 0.8671 -10.5783 -1.0873 H 0 0 0 0 0 0 -0.4122 -9.6136 -0.3546 H 0 0 0 0 0 0 3.0535 -9.8457 -0.5806 H 0 0 0 0 0 0 4.7056 -8.0706 -0.0822 H 0 0 0 0 0 0 -0.7898 -7.0594 -2.0044 H 0 0 0 0 0 0 -1.1381 -7.2126 -0.2754 H 0 0 0 0 0 0 -0.6237 -5.6655 -0.9414 H 0 0 0 0 0 0 1.0808 -2.8005 -0.2977 H 0 0 0 0 0 0 -0.6351 -1.2328 0.1018 H 0 0 0 0 0 0 -1.3636 1.1391 0.2012 H 0 0 0 0 0 0 2.7245 2.4353 -0.1319 H 0 0 0 0 0 0 3.4857 0.0892 -0.2394 H 0 0 0 0 0 0 1.1013 5.3095 1.2369 H 0 0 0 0 0 0 0.8500 3.9810 2.2231 H 0 0 0 0 0 0 5.5215 -4.4997 1.3165 H 0 0 0 0 0 0 5.9476 -5.9153 0.3636 H 0 0 0 0 0 0 5.8669 -4.3325 -0.3990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 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 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00634100 > -8.05674 > 5.83178e-05 > 1 > ZINC00634100-490 $$$$ ZINC00634110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.3509 -5.7451 1.4901 C 0 0 0 0 0 0 -5.2275 -5.1481 0.0849 C 0 0 0 0 0 0 -4.3297 -3.9263 0.0691 C 0 0 0 0 0 0 -4.8954 -2.6326 0.1181 C 0 0 0 0 0 0 -4.0588 -1.5000 0.1092 C 0 0 0 0 0 0 -2.6696 -1.6919 0.0536 C 0 0 0 0 0 0 -2.0626 -2.9687 0.0062 C 0 0 0 0 0 0 -2.9258 -4.0883 0.0159 C 0 0 0 0 0 0 -0.6467 -2.7394 -0.0402 C 0 0 0 0 0 0 -0.4751 -1.3670 -0.0201 C 0 0 0 0 0 0 -1.6936 -0.7219 0.0378 O 0 0 0 0 0 0 0.7426 -0.5215 -0.0471 C 0 0 0 0 0 0 1.8646 -1.0248 -0.0753 O 0 0 0 0 0 0 0.4956 0.7980 -0.0237 N 0 0 0 0 0 0 1.3939 1.8980 -0.0289 C 0 0 0 0 0 0 2.7488 1.8017 -0.4363 C 0 0 0 0 0 0 3.5765 2.9425 -0.4292 C 0 0 0 0 0 0 3.0513 4.1828 -0.0222 C 0 0 0 0 0 0 1.7072 4.2932 0.3768 C 0 0 0 0 0 0 0.8795 3.1528 0.3676 C 0 0 0 0 0 0 4.0905 5.6406 0.0084 S 0 0 0 0 0 0 5.4528 5.2622 -0.3878 O 0 0 0 0 0 0 3.3866 6.7569 -0.6350 O 0 0 0 0 0 0 4.1677 6.0046 1.6656 N 0 0 0 0 0 0 0.4299 -3.7837 -0.0992 C 0 0 0 0 0 0 -4.3778 -6.0521 1.8744 H 0 0 0 0 0 0 -5.7713 -5.0205 2.1880 H 0 0 0 0 0 0 -5.9997 -6.6210 1.4865 H 0 0 0 0 0 0 -6.2154 -4.8820 -0.2937 H 0 0 0 0 0 0 -4.8293 -5.8945 -0.6038 H 0 0 0 0 0 0 -5.9688 -2.5081 0.1647 H 0 0 0 0 0 0 -4.4702 -0.5036 0.1455 H 0 0 0 0 0 0 -2.4964 -5.0777 -0.0157 H 0 0 0 0 0 0 -0.4900 1.0024 0.0532 H 0 0 0 0 0 0 3.1761 0.8665 -0.7670 H 0 0 0 0 0 0 4.6091 2.8702 -0.7389 H 0 0 0 0 0 0 1.3245 5.2561 0.6836 H 0 0 0 0 0 0 -0.1518 3.2529 0.6743 H 0 0 0 0 0 0 4.7887 5.3355 2.1147 H 0 0 0 0 0 0 4.5326 6.9496 1.7625 H 0 0 0 0 0 0 1.0974 -3.7104 0.7600 H 0 0 0 0 0 0 0.0154 -4.7917 -0.1080 H 0 0 0 0 0 0 1.0393 -3.6713 -0.9965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00634110 > -13.5662 > 8.0476e-05 > 1 > ZINC00634110-491 $$$$ ZINC00638477 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.5215 -3.2110 -1.8642 C 0 0 0 0 0 0 -2.4353 -2.9548 -0.3501 C 0 0 1 0 0 0 -3.3807 -2.5179 -0.0227 H 0 0 0 0 0 0 -2.2043 -4.2648 0.4021 C 0 0 0 0 0 0 -0.9045 -4.8207 0.4493 C 0 0 0 0 0 0 -0.6642 -6.0256 1.1331 C 0 0 0 0 0 0 -1.7256 -6.6888 1.7715 C 0 0 0 0 0 0 -3.0255 -6.1527 1.7187 C 0 0 0 0 0 0 -3.2824 -4.9392 1.0307 C 0 0 0 0 0 0 -4.5384 -4.3764 0.9366 O 0 0 0 0 0 0 -5.6287 -5.0327 1.5672 C 0 0 0 0 0 0 -1.3853 -1.9867 -0.0460 N 0 0 0 0 0 0 -1.4817 -0.6612 -0.2014 C 0 0 0 0 0 0 -2.4748 -0.0999 -0.6549 O 0 0 0 0 0 0 -0.3058 0.1314 0.2903 C 0 0 0 0 0 0 1.0144 -0.3582 0.1607 C 0 0 0 0 0 0 2.1049 0.4121 0.6111 C 0 0 0 0 0 0 1.8974 1.6820 1.1868 C 0 0 0 0 0 0 0.5777 2.1834 1.3020 C 0 0 0 0 0 0 -0.5124 1.4101 0.8525 C 0 0 0 0 0 0 0.2261 3.7962 2.0229 S 0 0 0 0 0 0 1.0029 4.8127 1.3025 O 0 0 0 0 0 0 -1.2226 3.9529 2.2092 O 0 0 0 0 0 0 0.8979 3.7065 3.5834 N 0 0 0 0 0 0 3.2809 2.5675 1.7297 Cl 0 0 0 0 0 0 -2.7311 -2.2919 -2.4124 H 0 0 0 0 0 0 -1.5959 -3.6327 -2.2558 H 0 0 0 0 0 0 -3.3265 -3.9116 -2.0888 H 0 0 0 0 0 0 -0.0831 -4.3329 -0.0536 H 0 0 0 0 0 0 0.3316 -6.4445 1.1634 H 0 0 0 0 0 0 -1.5456 -7.6156 2.2968 H 0 0 0 0 0 0 -3.8124 -6.6991 2.2151 H 0 0 0 0 0 0 -6.5389 -4.4568 1.4004 H 0 0 0 0 0 0 -5.7891 -6.0286 1.1522 H 0 0 0 0 0 0 -5.4801 -5.1075 2.6453 H 0 0 0 0 0 0 -0.5700 -2.3382 0.4263 H 0 0 0 0 0 0 1.2033 -1.3191 -0.2966 H 0 0 0 0 0 0 3.1111 0.0313 0.5103 H 0 0 0 0 0 0 -1.5158 1.8045 0.9399 H 0 0 0 0 0 0 1.9113 3.7675 3.4973 H 0 0 0 0 0 0 0.5395 4.4901 4.1244 H 0 0 0 0 0 0 1 2 1 0 0 0 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 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 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 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00638477 > 2_S_12_4_1_3 > -13.5763 > 6.82113e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC00638477-492 $$$$ ZINC00638480 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5435 1.4112 -0.2440 C 0 0 0 0 0 0 -0.3646 1.6011 0.9826 C 0 0 2 0 0 0 -1.3082 1.0859 0.7929 H 0 0 0 0 0 0 -0.6460 3.0849 1.2157 C 0 0 0 0 0 0 0.3275 3.8866 1.8563 C 0 0 0 0 0 0 0.0943 5.2547 2.0822 C 0 0 0 0 0 0 -1.1146 5.8347 1.6625 C 0 0 0 0 0 0 -2.0841 5.0502 1.0108 C 0 0 0 0 0 0 -1.8611 3.6693 0.7749 C 0 0 0 0 0 0 -2.7708 2.8574 0.1295 O 0 0 0 0 0 0 -4.0001 3.4213 -0.3040 C 0 0 0 0 0 0 0.2295 0.9894 2.1679 N 0 0 0 0 0 0 0.2266 -0.3180 2.4519 C 0 0 0 0 0 0 -0.2593 -1.1742 1.7182 O 0 0 0 0 0 0 0.8032 -0.6873 3.7870 C 0 0 0 0 0 0 1.9249 -0.0074 4.3139 C 0 0 0 0 0 0 2.4658 -0.3891 5.5575 C 0 0 0 0 0 0 1.9034 -1.4546 6.2894 C 0 0 0 0 0 0 0.7841 -2.1443 5.7609 C 0 0 0 0 0 0 0.2470 -1.7626 4.5134 C 0 0 0 0 0 0 0.0073 -3.5172 6.6334 S 0 0 0 0 0 0 -0.2293 -3.1636 8.0387 O 0 0 0 0 0 0 -1.0870 -4.0355 5.8016 O 0 0 0 0 0 0 1.1954 -4.7339 6.6148 N 0 0 0 0 0 0 2.6326 -1.8735 7.7999 Cl 0 0 0 0 0 0 0.7177 0.3548 -0.4510 H 0 0 0 0 0 0 1.5123 1.8917 -0.1073 H 0 0 0 0 0 0 0.0818 1.8426 -1.1328 H 0 0 0 0 0 0 1.2693 3.4597 2.1666 H 0 0 0 0 0 0 0.8434 5.8606 2.5718 H 0 0 0 0 0 0 -1.2974 6.8858 1.8331 H 0 0 0 0 0 0 -2.9941 5.5379 0.6977 H 0 0 0 0 0 0 -4.5772 3.8134 0.5345 H 0 0 0 0 0 0 -3.8395 4.2131 -1.0368 H 0 0 0 0 0 0 -4.6004 2.6477 -0.7826 H 0 0 0 0 0 0 0.5624 1.6158 2.8809 H 0 0 0 0 0 0 2.3895 0.7987 3.7637 H 0 0 0 0 0 0 3.3256 0.1317 5.9539 H 0 0 0 0 0 0 -0.6025 -2.2970 4.1106 H 0 0 0 0 0 0 0.9909 -5.3882 7.3669 H 0 0 0 0 0 0 1.1747 -5.1987 5.7102 H 0 0 0 0 0 0 1 2 1 0 0 0 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 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 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 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00638480 > 2_R_12_4_1_3 > -12.6848 > 7.01672e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC00638480-493 $$$$ ZINC00645252 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.9695 1.8085 0.7705 C 0 0 0 0 0 0 -0.7236 3.1898 0.8907 C 0 0 0 0 0 0 0.1836 3.8348 0.0220 C 0 0 0 0 0 0 0.8323 3.0740 -0.9834 C 0 0 0 0 0 0 0.5858 1.6909 -1.1004 C 0 0 0 0 0 0 -0.3141 1.0590 -0.2238 C 0 0 0 0 0 0 1.2126 0.9550 -2.0623 O 0 0 0 0 0 0 0.3655 5.2352 0.1967 N 0 0 0 0 0 0 1.3218 6.0420 -0.2937 C 0 0 0 0 0 0 2.3042 5.6690 -0.9314 O 0 0 0 0 0 0 1.1712 7.4880 0.0856 C 0 0 0 0 0 0 -0.1046 8.1020 0.1316 C 0 0 0 0 0 0 -0.2256 9.4648 0.4727 C 0 0 0 0 0 0 0.9286 10.2192 0.7586 C 0 0 0 0 0 0 2.2027 9.6232 0.7064 C 0 0 0 0 0 0 2.3219 8.2613 0.3624 C 0 0 0 0 0 0 0.7741 11.9529 1.1843 S 0 0 0 0 0 0 -0.6007 12.1966 1.6459 O 0 0 0 0 0 0 1.9287 12.3374 2.0096 O 0 0 0 0 0 0 0.9473 12.7285 -0.3531 N 0 0 0 0 0 0 2.2926 12.9242 -0.9212 C 0 0 0 0 0 0 2.6182 14.4202 -1.0530 C 0 0 0 0 0 0 2.0507 15.0696 -2.3230 C 0 0 0 0 0 0 0.5204 15.0083 -2.4282 C 0 0 0 0 0 0 -0.0181 13.5743 -2.5594 C 0 0 0 0 0 0 -0.2469 12.8636 -1.2110 C 0 0 0 0 0 0 -1.6610 1.3204 1.4416 H 0 0 0 0 0 0 -1.2369 3.7449 1.6627 H 0 0 0 0 0 0 1.5163 3.5376 -1.6771 H 0 0 0 0 0 0 -0.5016 -0.0013 -0.3159 H 0 0 0 0 0 0 1.8365 1.4506 -2.5708 H 0 0 0 0 0 0 -0.2915 5.6941 0.8058 H 0 0 0 0 0 0 -0.9973 7.5415 -0.1071 H 0 0 0 0 0 0 -1.1948 9.9412 0.5127 H 0 0 0 0 0 0 3.0787 10.2151 0.9294 H 0 0 0 0 0 0 3.3016 7.8049 0.3139 H 0 0 0 0 0 0 3.0261 12.4744 -0.2514 H 0 0 0 0 0 0 2.3979 12.3918 -1.8664 H 0 0 0 0 0 0 3.7023 14.5379 -1.0698 H 0 0 0 0 0 0 2.2779 14.9558 -0.1651 H 0 0 0 0 0 0 2.4978 14.6049 -3.2026 H 0 0 0 0 0 0 2.3627 16.1144 -2.3477 H 0 0 0 0 0 0 0.2209 15.5738 -3.3114 H 0 0 0 0 0 0 0.0577 15.5122 -1.5782 H 0 0 0 0 0 0 0.6147 12.9797 -3.2187 H 0 0 0 0 0 0 -0.9840 13.6231 -3.0639 H 0 0 0 0 0 0 -0.6537 11.8688 -1.3948 H 0 0 0 0 0 0 -1.0117 13.3994 -0.6462 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00645252 > 12.5445 > 6.86552e-05 > 1 > ZINC00645252-494 $$$$ ZINC00645784 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0472 0.0980 0.5481 C 0 0 0 0 0 0 -0.4544 0.3475 0.5827 C 0 0 0 0 0 0 -1.2116 -0.5900 0.8151 O 0 0 0 0 0 0 -0.8426 1.6108 0.3361 N 0 0 0 0 0 0 -2.1520 2.1652 0.2974 C 0 0 0 0 0 0 -2.2895 3.4445 -0.2871 C 0 0 0 0 0 0 -3.5495 4.0719 -0.3494 C 0 0 0 0 0 0 -4.6790 3.4205 0.1791 C 0 0 0 0 0 0 -4.5584 2.1509 0.7722 C 0 0 0 0 0 0 -3.2976 1.5247 0.8348 C 0 0 0 0 0 0 -6.2762 4.2318 0.1425 S 0 0 0 0 0 0 -6.2453 5.3610 -0.7987 O 0 0 0 0 0 0 -7.3396 3.2185 0.1018 O 0 0 0 0 0 0 -6.3952 4.9217 1.7111 N 0 0 0 0 0 0 -5.4279 5.5563 2.3945 C 0 0 0 0 0 0 -4.7368 6.6383 1.7936 C 0 0 0 0 0 0 -3.7124 7.3182 2.4843 C 0 0 0 0 0 0 -3.3901 6.9002 3.7852 C 0 0 0 0 0 0 -4.0763 5.8369 4.3727 C 0 0 0 0 0 0 -5.1073 5.1355 3.7120 C 0 0 0 0 0 0 -5.7066 4.0695 4.4302 C 0 0 0 0 0 0 -5.2906 3.7401 5.7417 C 0 0 0 0 0 0 -4.2600 4.4681 6.3722 C 0 0 0 0 0 0 -3.6573 5.5230 5.6670 C 0 0 0 0 0 0 -2.5488 6.4868 6.0262 C 0 0 0 0 0 0 -2.3754 7.3921 4.7930 C 0 0 0 0 0 0 1.5578 0.7221 1.2813 H 0 0 0 0 0 0 1.2629 -0.9450 0.7826 H 0 0 0 0 0 0 1.4489 0.3121 -0.4422 H 0 0 0 0 0 0 -0.0960 2.2472 0.1093 H 0 0 0 0 0 0 -1.4316 3.9580 -0.6962 H 0 0 0 0 0 0 -3.6578 5.0509 -0.7931 H 0 0 0 0 0 0 -5.4328 1.6660 1.1807 H 0 0 0 0 0 0 -3.2373 0.5563 1.3083 H 0 0 0 0 0 0 -7.0474 4.4113 2.2813 H 0 0 0 0 0 0 -4.9995 6.9616 0.7962 H 0 0 0 0 0 0 -3.1932 8.1453 2.0230 H 0 0 0 0 0 0 -6.4942 3.4861 3.9786 H 0 0 0 0 0 0 -5.7653 2.9227 6.2653 H 0 0 0 0 0 0 -3.9406 4.2186 7.3737 H 0 0 0 0 0 0 -1.6346 5.9362 6.2495 H 0 0 0 0 0 0 -2.8277 7.0633 6.9087 H 0 0 0 0 0 0 -1.3697 7.3150 4.3790 H 0 0 0 0 0 0 -2.5687 8.4374 5.0355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00645784 > 6.1249 > 7.50838e-05 > 1 > ZINC00645784-495 $$$$ ZINC00656938 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.8852 -1.7092 0.9811 C 0 0 0 0 0 0 2.2184 -0.3806 0.6653 C 0 0 0 0 0 0 0.9531 -0.1137 1.2278 C 0 0 0 0 0 0 0.3016 1.1035 0.9679 C 0 0 0 0 0 0 0.9170 2.0678 0.1528 C 0 0 0 0 0 0 2.1858 1.8212 -0.4116 C 0 0 0 0 0 0 2.8387 0.5824 -0.1736 C 0 0 0 0 0 0 4.1993 0.2863 -0.8017 C 0 0 0 0 0 0 2.7814 2.7630 -1.1656 N 0 0 0 0 0 0 2.9329 4.0872 -0.9880 C 0 0 0 0 0 0 4.2032 4.6055 -0.6271 C 0 0 0 0 0 0 4.4176 5.9321 -0.5005 N 0 0 0 0 0 0 3.3460 6.7360 -0.7096 C 0 0 0 0 0 0 2.0794 6.2178 -1.0398 C 0 0 0 0 0 0 1.8642 4.8869 -1.1810 N 0 0 0 0 0 0 1.1946 7.2044 -1.1841 N 0 0 0 0 0 0 1.9577 8.3613 -0.9342 O 0 0 0 0 0 0 3.3026 8.0664 -0.6385 N 0 0 0 0 0 0 5.2038 3.7452 -0.3585 N 0 0 0 0 0 0 6.4721 3.8686 0.0685 C 0 0 0 0 0 0 7.3488 4.8135 -0.5071 C 0 0 0 0 0 0 8.6791 4.9120 -0.0558 C 0 0 0 0 0 0 9.1398 4.0639 0.9678 C 0 0 0 0 0 0 8.2709 3.1165 1.5401 C 0 0 0 0 0 0 6.9399 3.0164 1.0903 C 0 0 0 0 0 0 10.4183 4.1568 1.4006 F 0 0 0 0 0 0 2.8968 -2.3486 0.0981 H 0 0 0 0 0 0 3.9107 -1.5585 1.3191 H 0 0 0 0 0 0 2.3550 -2.2423 1.7708 H 0 0 0 0 0 0 0.4703 -0.8442 1.8613 H 0 0 0 0 0 0 -0.6703 1.3011 1.3955 H 0 0 0 0 0 0 0.4016 2.9982 -0.0362 H 0 0 0 0 0 0 4.3243 0.7769 -1.7664 H 0 0 0 0 0 0 5.0002 0.6133 -0.1389 H 0 0 0 0 0 0 4.3322 -0.7775 -0.9937 H 0 0 0 0 0 0 3.6208 2.3969 -1.5873 H 0 0 0 0 0 0 4.7809 2.8549 -0.1330 H 0 0 0 0 0 0 7.0072 5.4693 -1.2946 H 0 0 0 0 0 0 9.3481 5.6378 -0.4930 H 0 0 0 0 0 0 8.6300 2.4695 2.3262 H 0 0 0 0 0 0 6.2860 2.2872 1.5456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 37 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 M END > ZINC00656938 > -4.91839 > 0.000161531 > 1 > ZINC00656938-496 $$$$ ZINC00676471 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.5163 -4.0477 -1.1632 C 0 0 0 0 0 0 -3.1838 -3.7285 -1.5622 C 0 0 0 0 0 0 -2.6112 -2.7420 -0.8009 C 0 0 0 0 0 0 -3.7105 -2.1991 0.4517 S 0 0 0 0 0 0 -4.9436 -3.3051 -0.0930 C 0 0 0 0 0 0 -1.2583 -2.1476 -0.8833 C 0 0 0 0 0 0 -0.3933 -2.7041 -1.5572 O 0 0 0 0 0 0 -1.0808 -0.9709 -0.2564 N 0 0 0 0 0 0 0.0961 -0.1827 -0.1589 C 0 0 0 0 0 0 -0.0628 1.1982 0.0924 C 0 0 0 0 0 0 1.0643 2.0354 0.2117 C 0 0 0 0 0 0 2.3552 1.4873 0.0919 C 0 0 0 0 0 0 2.5294 0.1102 -0.1361 C 0 0 0 0 0 0 1.4016 -0.7253 -0.2585 C 0 0 0 0 0 0 3.7907 2.5518 0.1983 S 0 0 0 0 0 0 3.3734 3.8827 0.6629 O 0 0 0 0 0 0 4.8635 1.8091 0.8730 O 0 0 0 0 0 0 4.2628 2.7015 -1.4458 N 0 0 2 0 0 0 3.4174 3.4212 -2.3994 C 0 0 0 0 0 0 2.6735 2.4296 -3.3160 C 0 0 0 0 0 0 1.8338 3.1712 -4.3681 C 0 0 0 0 0 0 2.6968 4.1441 -5.1882 C 0 0 0 0 0 0 3.4409 5.1319 -4.2746 C 0 0 0 0 0 0 4.2818 4.3944 -3.2201 C 0 0 0 0 0 0 -5.1019 -4.8035 -1.6675 H 0 0 0 0 0 0 -2.6852 -4.2230 -2.3839 H 0 0 0 0 0 0 -5.8990 -3.3445 0.4120 H 0 0 0 0 0 0 -1.9131 -0.5865 0.1611 H 0 0 0 0 0 0 -1.0487 1.6307 0.1841 H 0 0 0 0 0 0 0.9480 3.0947 0.3899 H 0 0 0 0 0 0 3.5269 -0.2974 -0.2129 H 0 0 0 0 0 0 1.5583 -1.7818 -0.4224 H 0 0 0 0 0 0 4.6801 1.8423 -1.7961 H 0 0 0 0 0 0 2.6838 4.0084 -1.8431 H 0 0 0 0 0 0 3.3882 1.7795 -3.8228 H 0 0 0 0 0 0 2.0231 1.7777 -2.7322 H 0 0 0 0 0 0 1.0318 3.7210 -3.8734 H 0 0 0 0 0 0 1.3504 2.4527 -5.0312 H 0 0 0 0 0 0 2.0721 4.6904 -5.8961 H 0 0 0 0 0 0 3.4174 3.5825 -5.7845 H 0 0 0 0 0 0 2.7220 5.7834 -3.7757 H 0 0 0 0 0 0 4.0818 5.7820 -4.8713 H 0 0 0 0 0 0 4.7577 5.1187 -2.5570 H 0 0 0 0 0 0 5.0895 3.8529 -3.7146 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 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 30 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC00676471 > 2.98377 > 6.15073e-05 > 1 > 18_S_15_19_33 > 18_S_15_19_33 > ZINC00676471-497 $$$$ ZINC00680571 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.2604 0.6098 0.2358 C 0 0 0 0 0 0 -6.7727 0.4824 0.1561 C 0 0 0 0 0 0 -5.8046 1.4467 0.1556 C 0 0 0 0 0 0 -4.5516 0.7847 0.0710 C 0 0 0 0 0 0 -4.7601 -0.5699 0.0126 C 0 0 0 0 0 0 -6.1398 -0.7542 0.0713 N 0 0 0 0 0 0 -6.8055 -1.9974 0.0522 C 0 0 0 0 0 0 -6.8973 -2.7629 1.2300 C 0 0 0 0 0 0 -7.5616 -4.0052 1.2140 C 0 0 0 0 0 0 -8.1412 -4.4922 0.0148 C 0 0 0 0 0 0 -8.0406 -3.7142 -1.1566 C 0 0 0 0 0 0 -7.3766 -2.4725 -1.1431 C 0 0 0 0 0 0 -8.8080 -5.6924 -0.0922 O 0 0 0 0 0 0 -8.9143 -6.5062 1.0667 C 0 0 0 0 0 0 -3.7975 -1.7189 -0.0925 C 0 0 0 0 0 0 -3.2673 1.5005 0.0546 C 0 0 0 0 0 0 -2.1378 0.8895 0.0111 N 0 0 0 0 0 0 -1.0181 1.6521 0.0002 N 0 0 0 0 0 0 0.2339 1.1667 -0.0445 C 0 0 0 0 0 0 0.4884 -0.0400 -0.0804 O 0 0 0 0 0 0 1.2922 2.2260 -0.0467 C 0 0 0 0 0 0 2.7119 2.0470 -0.0883 C 0 0 0 0 0 0 3.3309 3.1972 -0.0769 N 0 0 0 0 0 0 2.3045 4.1487 -0.0269 O 0 0 0 0 0 0 1.0499 3.5200 -0.0091 N 0 0 0 0 0 0 3.4362 0.8489 -0.1362 N 0 0 0 0 0 0 -8.7322 0.2393 -0.6745 H 0 0 0 0 0 0 -8.6562 0.0423 1.0784 H 0 0 0 0 0 0 -8.5567 1.6506 0.3660 H 0 0 0 0 0 0 -5.9809 2.5110 0.2145 H 0 0 0 0 0 0 -6.4557 -2.3936 2.1440 H 0 0 0 0 0 0 -7.6121 -4.5643 2.1353 H 0 0 0 0 0 0 -8.4775 -4.0772 -2.0753 H 0 0 0 0 0 0 -7.3022 -1.8847 -2.0462 H 0 0 0 0 0 0 -9.4645 -5.9994 1.8607 H 0 0 0 0 0 0 -9.4596 -7.4165 0.8180 H 0 0 0 0 0 0 -7.9321 -6.8017 1.4380 H 0 0 0 0 0 0 -3.2157 -1.8152 0.8241 H 0 0 0 0 0 0 -4.2925 -2.6716 -0.2755 H 0 0 0 0 0 0 -3.0973 -1.5594 -0.9127 H 0 0 0 0 0 0 -3.3029 2.5908 0.0832 H 0 0 0 0 0 0 -1.1428 2.6541 0.0273 H 0 0 0 0 0 0 2.9563 -0.0430 -0.1481 H 0 0 0 0 0 0 4.4439 0.8473 -0.1665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC00680571 > 37.409 > 8.07696e-05 > 1 > ZINC00680571-498 $$$$ ZINC00682264 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7601 -10.5663 1.8451 C 0 0 0 0 0 0 3.1144 -9.2599 2.2733 O 0 0 0 0 0 0 3.2942 -8.2873 1.3146 C 0 0 0 0 0 0 3.1721 -8.5064 -0.0779 C 0 0 0 0 0 0 3.3733 -7.4505 -0.9872 C 0 0 0 0 0 0 3.7026 -6.1521 -0.5273 C 0 0 0 0 0 0 3.8244 -5.9330 0.8635 C 0 0 0 0 0 0 3.6207 -6.9962 1.7686 C 0 0 0 0 0 0 4.1770 -4.5522 1.4014 C 0 0 0 0 0 0 2.9216 -3.6975 1.5804 C 0 0 0 0 0 0 2.5254 -3.4425 2.7170 O 0 0 0 0 0 0 2.3402 -3.2491 0.4538 N 0 0 0 0 0 0 1.1765 -2.4376 0.2980 C 0 0 0 0 0 0 0.1212 -2.5349 1.2378 C 0 0 0 0 0 0 -1.0430 -1.7635 1.1039 C 0 0 0 0 0 0 -1.1758 -0.8837 0.0203 C 0 0 0 0 0 0 -0.1504 -0.7774 -0.9434 C 0 0 0 0 0 0 1.0341 -1.5620 -0.8258 C 0 0 0 0 0 0 2.0996 -1.4259 -1.8992 C 0 0 0 0 0 0 3.1188 -2.1095 -1.9241 O 0 0 0 0 0 0 1.8830 -0.5083 -2.8554 N 0 0 0 0 0 0 2.5318 -0.3411 -3.6086 H 0 0 0 0 0 0 0.6974 0.2740 -2.9524 N 0 0 0 0 0 0 0.6851 0.8885 -3.7515 H 0 0 0 0 0 0 -0.3254 0.1811 -2.0911 C 0 0 0 0 0 0 -1.3431 0.8499 -2.2345 O 0 0 0 0 0 0 3.9068 -5.0730 -1.3606 O 0 0 0 0 0 0 3.8272 -5.2788 -2.7634 C 0 0 0 0 0 0 1.8109 -10.5658 1.3075 H 0 0 0 0 0 0 3.5348 -11.0022 1.2130 H 0 0 0 0 0 0 2.6447 -11.2109 2.7164 H 0 0 0 0 0 0 2.9230 -9.4774 -0.4761 H 0 0 0 0 0 0 3.2657 -7.6668 -2.0384 H 0 0 0 0 0 0 3.7089 -6.8222 2.8315 H 0 0 0 0 0 0 4.8763 -4.0469 0.7348 H 0 0 0 0 0 0 4.6854 -4.6485 2.3613 H 0 0 0 0 0 0 2.8598 -3.4439 -0.3970 H 0 0 0 0 0 0 0.1852 -3.2106 2.0784 H 0 0 0 0 0 0 -1.8329 -1.8480 1.8362 H 0 0 0 0 0 0 -2.0741 -0.2881 -0.0717 H 0 0 0 0 0 0 4.0462 -4.3434 -3.2780 H 0 0 0 0 0 0 4.5559 -6.0167 -3.1013 H 0 0 0 0 0 0 2.8262 -5.5926 -3.0622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC00682264 > 14.7155 > 0.000161057 > 1 > ZINC00682264-499 $$$$ ZINC00685711 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.8370 2.9365 3.2612 C 0 0 0 0 0 0 -2.2059 2.7818 1.8920 C 0 0 0 0 0 0 -2.3218 1.8168 0.9707 C 0 0 0 0 0 0 -1.4228 2.1181 -0.2014 C 0 0 1 0 0 0 -2.0656 2.5165 -1.4963 C 0 0 0 0 0 0 -1.8515 3.8130 -1.7375 C 0 0 0 0 0 0 -1.1453 4.4228 -0.7452 O 0 0 0 0 0 0 -0.8288 3.4826 0.2479 C 0 0 1 0 0 0 -1.3556 3.7776 1.5105 O 0 0 0 0 0 0 0.6595 3.2767 0.3332 C 0 0 0 0 0 0 1.6462 4.2090 0.7009 C 0 0 0 0 0 0 2.9957 3.7907 0.7123 C 0 0 0 0 0 0 3.3404 2.4636 0.3607 C 0 0 0 0 0 0 2.3397 1.5367 -0.0068 C 0 0 0 0 0 0 1.0021 1.9713 -0.0111 C 0 0 0 0 0 0 -0.2008 1.2051 -0.3547 C 0 0 0 0 0 0 -0.2534 0.0343 -0.7240 O 0 0 0 0 0 0 -2.1936 4.6030 -2.8168 N 0 0 0 0 0 0 -2.6694 1.5854 -2.3891 C 0 0 0 0 0 0 -3.1744 0.8923 -3.1657 N 0 0 0 0 0 0 -3.0960 0.5651 1.1322 C 0 0 0 0 0 0 -3.6080 0.2122 2.1945 O 0 0 0 0 0 0 -3.1776 -0.1494 0.0002 O 0 0 0 0 0 0 -3.8540 -1.3995 0.0298 C 0 0 0 0 0 0 -3.9303 -2.0347 -1.3684 C 0 0 0 0 0 0 -2.5388 -2.3900 -1.9140 C 0 0 0 0 0 0 -4.8359 -3.2745 -1.3503 C 0 0 0 0 0 0 -2.5771 3.9003 3.6993 H 0 0 0 0 0 0 -3.9233 2.8734 3.1916 H 0 0 0 0 0 0 -2.4892 2.1500 3.9316 H 0 0 0 0 0 0 1.3721 5.2197 0.9681 H 0 0 0 0 0 0 3.7710 4.4897 0.9920 H 0 0 0 0 0 0 4.3767 2.1569 0.3735 H 0 0 0 0 0 0 2.5906 0.5204 -0.2778 H 0 0 0 0 0 0 -2.7043 4.2581 -3.6203 H 0 0 0 0 0 0 -1.9437 5.5830 -2.8500 H 0 0 0 0 0 0 -3.3476 -2.0739 0.7222 H 0 0 0 0 0 0 -4.8640 -1.2465 0.4137 H 0 0 0 0 0 0 -4.3863 -1.3105 -2.0444 H 0 0 0 0 0 0 -2.6072 -2.8491 -2.9003 H 0 0 0 0 0 0 -1.9194 -1.5003 -2.0196 H 0 0 0 0 0 0 -2.0142 -3.0826 -1.2555 H 0 0 0 0 0 0 -5.8395 -3.0236 -1.0054 H 0 0 0 0 0 0 -4.9318 -3.7058 -2.3473 H 0 0 0 0 0 0 -4.4400 -4.0467 -0.6898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00685711 > 4_S_16_8_3_5 > 8_R_7_9_4_10 > 10.915 > 5.47231e-05 > 1 > 4_S_16_8_3_5 > 8_R_7_9_4_10 > 4_S_16_8_3_5 > 8_R_7_9_4_10 > ZINC00685711-500 $$$$ ZINC00704338 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -9.7385 -3.4721 1.0064 C 0 0 0 0 0 0 -8.4507 -2.6912 0.8451 C 0 0 0 0 0 0 -7.3354 -2.9903 1.6516 C 0 0 0 0 0 0 -6.1394 -2.2626 1.5045 C 0 0 0 0 0 0 -6.0420 -1.2265 0.5468 C 0 0 0 0 0 0 -7.1669 -0.9315 -0.2573 C 0 0 0 0 0 0 -8.3635 -1.6578 -0.1081 C 0 0 0 0 0 0 -4.7832 -0.4531 0.3867 C 0 0 0 0 0 0 -4.8165 1.0070 0.3298 C 0 0 0 0 0 0 -3.6721 1.7036 0.1284 C 0 0 0 0 0 0 -2.4370 1.0107 -0.0157 N 0 0 0 0 0 0 -2.3266 -0.3508 0.0828 C 0 0 0 0 0 0 -1.2366 -0.9223 0.0032 O 0 0 0 0 0 0 -3.5812 -1.0767 0.2835 C 0 0 0 0 0 0 -3.4369 -2.4973 0.2798 C 0 0 0 0 0 0 -3.3673 -3.6544 0.2965 N 0 0 0 0 0 0 -1.2704 1.7901 -0.3026 C 0 0 0 0 0 0 -1.1551 2.4666 -1.5373 C 0 0 0 0 0 0 -0.0176 3.2486 -1.8132 C 0 0 0 0 0 0 1.0228 3.3690 -0.8713 C 0 0 0 0 0 0 0.9063 2.6892 0.3665 C 0 0 0 0 0 0 -0.2316 1.9082 0.6477 C 0 0 0 0 0 0 2.0963 4.1549 -1.2274 O 0 0 0 0 0 0 3.1877 4.2476 -0.3236 C 0 0 0 0 0 0 -3.6662 3.0991 0.1093 N 0 0 0 0 0 0 -6.0481 1.7065 0.5527 C 0 0 0 0 0 0 -7.0121 2.3272 0.7140 N 0 0 0 0 0 0 -10.3787 -2.9927 1.7474 H 0 0 0 0 0 0 -10.2835 -3.5247 0.0635 H 0 0 0 0 0 0 -9.5369 -4.4923 1.3344 H 0 0 0 0 0 0 -7.3921 -3.7785 2.3889 H 0 0 0 0 0 0 -5.3069 -2.5065 2.1485 H 0 0 0 0 0 0 -7.1253 -0.1556 -1.0081 H 0 0 0 0 0 0 -9.2138 -1.4183 -0.7308 H 0 0 0 0 0 0 -1.9395 2.3876 -2.2765 H 0 0 0 0 0 0 0.0638 3.7610 -2.7609 H 0 0 0 0 0 0 1.6780 2.7485 1.1184 H 0 0 0 0 0 0 -0.3005 1.3940 1.5956 H 0 0 0 0 0 0 3.6298 3.2692 -0.1302 H 0 0 0 0 0 0 3.9625 4.8786 -0.7589 H 0 0 0 0 0 0 2.8854 4.7017 0.6210 H 0 0 0 0 0 0 -2.8016 3.6165 -0.0138 H 0 0 0 0 0 0 -4.4914 3.6737 0.2435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 14 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 25 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 3 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 3 0 0 0 M END > ZINC00704338 > 91.3349 > 9.01216e-05 > 1 > ZINC00704338-501 $$$$ ZINC00706105 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8185 1.0136 -5.3040 C 0 0 0 0 0 0 2.4882 1.7401 -5.0754 C 0 0 0 0 0 0 1.3200 0.7702 -4.8410 C 0 0 0 0 0 0 0.0003 1.5042 -4.6312 C 0 0 0 0 0 0 -0.6200 1.7947 -3.4558 C 0 0 0 0 0 0 -1.9577 2.5708 -3.4234 C 0 0 1 0 0 0 -3.0775 1.8772 -2.6590 C 0 0 0 0 0 0 -3.6339 0.6059 -2.8925 C 0 0 0 0 0 0 -4.6750 0.1707 -2.0414 C 0 0 0 0 0 0 -5.1410 0.9954 -0.9874 C 0 0 0 0 0 0 -4.5738 2.2702 -0.7641 C 0 0 0 0 0 0 -3.5401 2.6783 -1.6223 C 0 0 0 0 0 0 -2.8134 3.8666 -1.6098 N 0 0 0 0 0 0 -1.9015 3.8723 -2.5873 C 0 0 0 0 0 0 -1.1254 4.7937 -2.8181 O 0 0 0 0 0 0 -2.4228 2.8721 -4.8425 C 0 0 0 0 0 0 -1.7231 2.5114 -5.9376 C 0 0 0 0 0 0 -0.5518 1.8100 -5.8522 O 0 0 0 0 0 0 -2.0735 2.7697 -7.2493 N 0 0 0 0 0 0 -3.6325 3.6246 -4.9590 C 0 0 0 0 0 0 -4.6115 4.2313 -5.0859 N 0 0 0 0 0 0 0.0854 1.5477 -2.1573 C 0 0 0 0 0 0 1.3018 1.6518 -1.9936 O 0 0 0 0 0 0 -0.7514 1.2321 -1.1563 O 0 0 0 0 0 0 -0.2474 1.0142 0.1490 C 0 0 0 0 0 0 -1.4271 0.7689 1.0930 C 0 0 0 0 0 0 4.0863 0.4040 -4.4403 H 0 0 0 0 0 0 3.7686 0.3601 -6.1753 H 0 0 0 0 0 0 4.6267 1.7266 -5.4688 H 0 0 0 0 0 0 2.2694 2.3743 -5.9356 H 0 0 0 0 0 0 2.5888 2.4110 -4.2211 H 0 0 0 0 0 0 1.5341 0.0973 -4.0107 H 0 0 0 0 0 0 1.2090 0.1242 -5.7127 H 0 0 0 0 0 0 -3.2755 -0.0209 -3.6967 H 0 0 0 0 0 0 -5.1215 -0.8012 -2.1971 H 0 0 0 0 0 0 -5.9392 0.6464 -0.3484 H 0 0 0 0 0 0 -4.9255 2.9020 0.0384 H 0 0 0 0 0 0 -2.9642 4.6179 -0.9553 H 0 0 0 0 0 0 -2.8533 3.3613 -7.5076 H 0 0 0 0 0 0 -1.4448 2.5302 -8.0043 H 0 0 0 0 0 0 0.4254 0.1556 0.1477 H 0 0 0 0 0 0 0.3247 1.8828 0.4790 H 0 0 0 0 0 0 -2.0953 1.6300 1.1142 H 0 0 0 0 0 0 -2.0083 -0.0972 0.7755 H 0 0 0 0 0 0 -1.0801 0.5874 2.1100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 3 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00706105 > 6_S_14_5_16_7 > 17.9433 > 7.24441e-05 > 1 > 6_S_14_5_16_7 > 6_S_14_5_16_7 > ZINC00706105-502 $$$$ ZINC00707790 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.9730 3.5347 -8.9005 C 0 0 0 0 0 0 -4.9041 2.6257 -8.6876 O 0 0 0 0 0 0 -4.6358 2.2138 -7.3984 C 0 0 0 0 0 0 -5.3647 2.6572 -6.2665 C 0 0 0 0 0 0 -5.0360 2.2005 -4.9777 C 0 0 0 0 0 0 -3.9749 1.2919 -4.8001 C 0 0 0 0 0 0 -3.2486 0.8437 -5.9221 C 0 0 0 0 0 0 -3.5686 1.3021 -7.2244 C 0 0 0 0 0 0 -2.8887 0.9079 -8.3584 O 0 0 0 0 0 0 -1.7802 0.0327 -8.2138 C 0 0 0 0 0 0 -3.6079 0.8028 -3.4076 C 0 0 0 0 0 0 -2.5703 1.6772 -2.7486 C 0 0 0 0 0 0 -1.1108 1.3970 -2.9591 C 0 0 0 0 0 0 -0.7443 0.4511 -3.6630 O 0 0 0 0 0 0 -0.2320 2.2272 -2.3412 N 0 0 0 0 0 0 -0.6418 3.3449 -1.5866 C 0 0 0 0 0 0 0.2656 4.1414 -1.0979 N 0 0 0 0 0 0 -0.1383 5.2462 -0.3409 C 0 0 0 0 0 0 0.8406 6.1074 0.1945 C 0 0 0 0 0 0 0.4600 7.2251 0.9623 C 0 0 0 0 0 0 -0.9028 7.4884 1.1997 C 0 0 0 0 0 0 -1.8863 6.6320 0.6680 C 0 0 0 0 0 0 -1.5050 5.5116 -0.1016 C 0 0 0 0 0 0 -2.5252 4.5797 -0.6862 C 0 0 0 0 0 0 -3.7306 4.7753 -0.5015 O 0 0 0 0 0 0 -2.0394 3.5431 -1.4121 N 0 0 0 0 0 0 -2.9458 2.6765 -2.0140 N 0 0 0 0 0 0 1.1389 1.9557 -2.4799 N 0 0 0 0 0 0 -6.0521 3.7515 -9.9657 H 0 0 0 0 0 0 -6.9259 3.1122 -8.5790 H 0 0 0 0 0 0 -5.8015 4.4800 -8.3841 H 0 0 0 0 0 0 -6.1833 3.3535 -6.3607 H 0 0 0 0 0 0 -5.6017 2.5567 -4.1280 H 0 0 0 0 0 0 -2.4380 0.1488 -5.7609 H 0 0 0 0 0 0 -1.3433 -0.1576 -9.1939 H 0 0 0 0 0 0 -1.0031 0.4720 -7.5867 H 0 0 0 0 0 0 -2.0831 -0.9284 -7.7965 H 0 0 0 0 0 0 -3.2601 -0.2299 -3.4603 H 0 0 0 0 0 0 -4.5104 0.7758 -2.7959 H 0 0 0 0 0 0 1.8892 5.9126 0.0188 H 0 0 0 0 0 0 1.2158 7.8806 1.3697 H 0 0 0 0 0 0 -1.1941 8.3461 1.7890 H 0 0 0 0 0 0 -2.9327 6.8349 0.8502 H 0 0 0 0 0 0 1.2810 1.4600 -3.3594 H 0 0 0 0 0 0 1.6482 2.8386 -2.4933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 27 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 28 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00707790 > 48.9535 > 0.000132484 > 1 > ZINC00707790-503 $$$$ ZINC00716305 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.0968 5.0144 6.7905 C 0 0 0 0 0 0 1.0249 5.5264 5.8472 O 0 0 0 0 0 0 0.9695 5.0629 4.5487 C 0 0 0 0 0 0 0.0376 4.0931 4.1024 C 0 0 0 0 0 0 0.0354 3.6640 2.7635 C 0 0 0 0 0 0 0.9645 4.1965 1.8468 C 0 0 0 0 0 0 1.8931 5.1617 2.2861 C 0 0 0 0 0 0 1.9041 5.6006 3.6339 C 0 0 0 0 0 0 2.7878 6.5411 4.1223 O 0 0 0 0 0 0 3.7437 7.0972 3.2326 C 0 0 0 0 0 0 0.9662 3.7369 0.3897 C 0 0 1 0 0 0 1.7874 4.2233 -0.1391 H 0 0 0 0 0 0 1.1936 2.2351 0.2547 C 0 0 0 0 0 0 0.2474 1.4068 -0.2314 C 0 0 0 0 0 0 0.4722 -0.0322 -0.3401 C 0 0 0 0 0 0 -0.5069 -0.9290 -0.8175 C 0 0 0 0 0 0 -0.2224 -2.3067 -0.8877 C 0 0 0 0 0 0 1.0379 -2.7866 -0.4809 C 0 0 0 0 0 0 2.0138 -1.8890 -0.0048 C 0 0 0 0 0 0 1.7349 -0.5094 0.0673 C 0 0 0 0 0 0 2.7091 0.3481 0.5302 O 0 0 0 0 0 0 2.5385 1.7058 0.6316 C 0 0 0 0 0 0 3.4620 2.4319 0.9936 O 0 0 0 0 0 0 -0.9745 1.8569 -0.6759 O 0 0 0 0 0 0 -1.2078 3.2065 -0.7927 C 0 0 0 0 0 0 -0.3262 4.1300 -0.3208 C 0 0 0 0 0 0 -0.5311 5.5610 -0.4805 N 0 3 0 0 0 0 -1.6769 6.0066 -0.4883 O 0 0 0 0 0 0 0.4512 6.2849 -0.6152 O 0 5 0 0 0 0 -2.4032 3.4590 -1.4426 N 0 0 0 0 0 0 -0.9307 5.2365 6.4998 H 0 0 0 0 0 0 0.2137 3.9378 6.9207 H 0 0 0 0 0 0 0.2738 5.4839 7.7581 H 0 0 0 0 0 0 -0.6893 3.6614 4.7721 H 0 0 0 0 0 0 -0.6858 2.9233 2.4489 H 0 0 0 0 0 0 2.5963 5.5565 1.5690 H 0 0 0 0 0 0 4.4063 6.3303 2.8292 H 0 0 0 0 0 0 3.2618 7.6298 2.4116 H 0 0 0 0 0 0 4.3613 7.8147 3.7726 H 0 0 0 0 0 0 -1.4757 -0.5664 -1.1297 H 0 0 0 0 0 0 -0.9709 -2.9956 -1.2532 H 0 0 0 0 0 0 1.2574 -3.8434 -0.5343 H 0 0 0 0 0 0 2.9807 -2.2587 0.3055 H 0 0 0 0 0 0 -2.7770 4.4041 -1.4410 H 0 0 0 0 0 0 -3.0754 2.7255 -1.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00716305 > 11_S_26_13_6_12 > 57.5314 > 0.00011805 > 1 > 11_S_26_13_6_12 > 11_S_26_13_6_12 > ZINC00716305-504 $$$$ ZINC00716307 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.3016 -3.7991 6.5414 C 0 0 0 0 0 0 -2.2001 -4.0518 5.4727 O 0 0 0 0 0 0 -1.8846 -3.5719 4.2180 C 0 0 0 0 0 0 -0.7035 -2.8429 3.9326 C 0 0 0 0 0 0 -0.4428 -2.3820 2.6300 C 0 0 0 0 0 0 -1.3579 -2.6414 1.5898 C 0 0 0 0 0 0 -2.5344 -3.3659 1.8690 C 0 0 0 0 0 0 -2.8063 -3.8355 3.1786 C 0 0 0 0 0 0 -3.9390 -4.5492 3.5128 O 0 0 0 0 0 0 -4.8826 -4.8369 2.4923 C 0 0 0 0 0 0 -1.0825 -2.1414 0.1726 C 0 0 2 0 0 0 -1.8766 -2.4875 -0.4908 H 0 0 0 0 0 0 0.2235 -2.6889 -0.3931 C 0 0 0 0 0 0 1.2736 -1.8918 -0.6749 C 0 0 0 0 0 0 2.5247 -2.4313 -1.2009 C 0 0 0 0 0 0 3.6510 -1.6283 -1.4791 C 0 0 0 0 0 0 4.8283 -2.2191 -1.9782 C 0 0 0 0 0 0 4.8794 -3.6095 -2.1978 C 0 0 0 0 0 0 3.7534 -4.4090 -1.9193 C 0 0 0 0 0 0 2.5726 -3.8234 -1.4202 C 0 0 0 0 0 0 1.4831 -4.6266 -1.1625 O 0 0 0 0 0 0 0.2881 -4.1527 -0.6827 C 0 0 0 0 0 0 -0.6719 -4.9048 -0.5282 O 0 0 0 0 0 0 1.2330 -0.5263 -0.5105 O 0 0 0 0 0 0 0.0445 0.0932 -0.2050 C 0 0 0 0 0 0 -1.0733 -0.6163 0.1111 C 0 0 0 0 0 0 -2.3520 0.0195 0.3870 N 0 3 0 0 0 0 -3.3822 -0.5701 0.0739 O 0 0 0 0 0 0 -2.3693 1.1303 0.9136 O 0 5 0 0 0 0 0.1573 1.4703 -0.2820 N 0 0 0 0 0 0 -1.6995 -4.2395 7.4555 H 0 0 0 0 0 0 -0.3256 -4.2496 6.3566 H 0 0 0 0 0 0 -1.1814 -2.7292 6.7167 H 0 0 0 0 0 0 0.0216 -2.6235 4.7003 H 0 0 0 0 0 0 0.4654 -1.8283 2.4391 H 0 0 0 0 0 0 -3.2217 -3.5544 1.0588 H 0 0 0 0 0 0 -5.7095 -5.4048 2.9183 H 0 0 0 0 0 0 -5.2969 -3.9236 2.0633 H 0 0 0 0 0 0 -4.4408 -5.4429 1.7000 H 0 0 0 0 0 0 3.6176 -0.5615 -1.3114 H 0 0 0 0 0 0 5.6924 -1.6059 -2.1922 H 0 0 0 0 0 0 5.7821 -4.0640 -2.5807 H 0 0 0 0 0 0 3.7938 -5.4753 -2.0898 H 0 0 0 0 0 0 1.0566 1.9223 -0.3613 H 0 0 0 0 0 0 -0.5931 2.0493 0.0852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00716307 > 11_R_26_13_6_12 > 57.5314 > 4.0459e-05 > 1 > 11_R_26_13_6_12 > 11_R_26_13_6_12 > ZINC00716307-505 $$$$ ZINC00718534 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.8400 -2.2179 -0.7712 C 0 0 0 0 0 0 -0.8568 -0.7984 -0.7517 O 0 0 0 0 0 0 0.2873 -0.1402 -0.3581 C 0 0 0 0 0 0 1.4719 -0.7840 0.0684 C 0 0 0 0 0 0 2.5913 -0.0278 0.4623 C 0 0 0 0 0 0 2.5554 1.3874 0.4354 C 0 0 0 0 0 0 1.3779 2.0358 -0.0069 C 0 0 0 0 0 0 0.2552 1.2656 -0.3863 C 0 0 0 0 0 0 1.3087 3.5643 -0.0401 C 0 0 1 0 0 0 2.3176 3.9669 -0.1264 H 0 0 0 0 0 0 0.4809 4.0891 -1.1881 C 0 0 0 0 0 0 0.6011 4.0108 -2.6165 C 0 0 0 0 0 0 -0.4225 4.6203 -3.2298 N 0 0 0 0 0 0 -1.1936 5.1239 -2.2432 N 0 0 0 0 0 0 -2.0401 5.6483 -2.4132 H 0 0 0 0 0 0 -0.6545 4.8136 -1.0300 C 0 0 0 0 0 0 -1.1523 5.1684 0.1789 O 0 0 0 0 0 0 -0.4185 4.8635 1.3058 C 0 0 0 0 0 0 0.7268 4.1304 1.2561 C 0 0 0 0 0 0 1.4779 3.8559 2.4414 C 0 0 0 0 0 0 2.0495 3.6732 3.4341 N 0 0 0 0 0 0 -0.9906 5.3903 2.4514 N 0 0 0 0 0 0 1.6205 3.3808 -3.4556 C 0 0 0 0 0 0 1.5430 3.0767 -4.7915 C 0 0 0 0 0 0 2.7269 2.4658 -5.3018 C 0 0 0 0 0 0 3.6986 2.3141 -4.3474 C 0 0 0 0 0 0 3.1747 2.9234 -2.8003 S 0 0 0 0 0 0 3.6165 2.1789 0.8197 O 0 0 0 0 0 0 4.6887 1.5716 1.5250 C 0 0 0 0 0 0 -0.0776 -2.5981 -1.4524 H 0 0 0 0 0 0 -0.6727 -2.6279 0.2257 H 0 0 0 0 0 0 -1.8055 -2.5839 -1.1200 H 0 0 0 0 0 0 1.5479 -1.8593 0.1068 H 0 0 0 0 0 0 3.4724 -0.5621 0.7811 H 0 0 0 0 0 0 -0.6529 1.7521 -0.7110 H 0 0 0 0 0 0 -0.6130 5.2390 3.3787 H 0 0 0 0 0 0 -1.8638 5.8981 2.4151 H 0 0 0 0 0 0 0.6768 3.2745 -5.4062 H 0 0 0 0 0 0 2.8193 2.1657 -6.3357 H 0 0 0 0 0 0 4.6849 1.8863 -4.4522 H 0 0 0 0 0 0 5.2522 0.8925 0.8843 H 0 0 0 0 0 0 5.3750 2.3454 1.8689 H 0 0 0 0 0 0 4.3343 1.0323 2.4048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 19 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 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 3 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00718534 > 9_R_11_19_7_10 > 48.6475 > 3.65813e-05 > 1 > 9_R_11_19_7_10 > 9_R_11_19_7_10 > ZINC00718534-506 $$$$ ZINC00718534 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.6620 -2.1607 -0.9328 C 0 0 0 0 0 0 -0.7179 -0.7430 -0.8809 O 0 0 0 0 0 0 0.4098 -0.0628 -0.4774 C 0 0 0 0 0 0 1.6334 -0.6802 -0.1293 C 0 0 0 0 0 0 2.7338 0.0974 0.2767 C 0 0 0 0 0 0 2.6413 1.5092 0.3395 C 0 0 0 0 0 0 1.4231 2.1309 -0.0243 C 0 0 0 0 0 0 0.3200 1.3391 -0.4147 C 0 0 0 0 0 0 1.2806 3.6531 0.0256 C 0 0 1 0 0 0 2.2730 4.1022 0.0398 H 0 0 0 0 0 0 0.5382 4.2029 -1.1603 C 0 0 0 0 0 0 0.6564 4.0425 -2.5129 C 0 0 0 0 0 0 -0.3296 4.8279 -3.0749 N 0 0 0 0 0 0 -1.0785 5.4867 -2.1624 N 0 0 0 0 0 0 -0.4873 4.9304 -4.0676 H 0 0 0 0 0 0 -0.5415 5.1004 -1.0185 C 0 0 0 0 0 0 -1.0317 5.5566 0.1753 O 0 0 0 0 0 0 -0.4592 5.0269 1.3164 C 0 0 0 0 0 0 0.5808 4.1431 1.2988 C 0 0 0 0 0 0 1.1222 3.6321 2.5198 C 0 0 0 0 0 0 1.5317 3.2565 3.5380 N 0 0 0 0 0 0 -1.0819 5.5010 2.4601 N 0 0 0 0 0 0 1.5818 3.2551 -3.2955 C 0 0 0 0 0 0 1.2955 2.4301 -4.3531 C 0 0 0 0 0 0 2.4540 1.8105 -4.9086 C 0 0 0 0 0 0 3.6097 2.1798 -4.2715 C 0 0 0 0 0 0 3.2965 3.2970 -2.9713 S 0 0 0 0 0 0 3.6819 2.3194 0.7421 O 0 0 0 0 0 0 4.8299 1.7102 1.3137 C 0 0 0 0 0 0 0.0874 -2.5039 -1.6473 H 0 0 0 0 0 0 -0.4496 -2.5874 0.0484 H 0 0 0 0 0 0 -1.6280 -2.5469 -1.2576 H 0 0 0 0 0 0 1.7546 -1.7516 -0.1613 H 0 0 0 0 0 0 3.6443 -0.4194 0.5359 H 0 0 0 0 0 0 -0.6153 1.8105 -0.6795 H 0 0 0 0 0 0 -0.8353 5.2045 3.3960 H 0 0 0 0 0 0 -1.8677 6.1344 2.3944 H 0 0 0 0 0 0 0.3026 2.2420 -4.7349 H 0 0 0 0 0 0 2.3978 1.1248 -5.7421 H 0 0 0 0 0 0 4.6229 1.8660 -4.4785 H 0 0 0 0 0 0 5.3694 1.1111 0.5793 H 0 0 0 0 0 0 5.5086 2.4859 1.6679 H 0 0 0 0 0 0 4.5672 1.0869 2.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 16 2 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 20 21 3 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00718534 > 9_R_11_19_7_10 > 47.8898 > 8.92296e-05 > 1 > 9_R_11_19_7_10 > 9_R_11_19_7_10 > ZINC00718534-507 $$$$ ZINC00719257 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.0907 -2.6444 1.0980 C 0 0 0 0 0 0 -0.8436 -1.8524 0.7696 C 0 0 0 0 0 0 0.4104 -2.4895 0.7157 C 0 0 0 0 0 0 1.5606 -1.7314 0.4033 C 0 0 0 0 0 0 1.4348 -0.3420 0.1456 C 0 0 0 0 0 0 2.3688 0.7150 -0.1975 C 0 0 0 0 0 0 1.7561 1.9217 -0.3445 C 0 0 0 0 0 0 0.0388 1.9065 -0.0882 S 0 0 0 0 0 0 0.0961 0.1729 0.2368 C 0 0 0 0 0 0 -1.0321 -0.5381 0.5364 N 0 0 0 0 0 0 2.4725 3.1616 -0.6723 C 0 0 0 0 0 0 1.9301 4.2638 -0.7081 O 0 0 0 0 0 0 3.7859 2.9885 -0.9028 N 0 0 0 0 0 0 4.5062 1.7052 -1.0367 C 0 0 2 0 0 0 4.5309 1.4638 -2.1003 H 0 0 0 0 0 0 3.7599 0.6270 -0.3771 N 0 0 0 0 0 0 5.9297 1.8222 -0.5044 C 0 0 0 0 0 0 6.1225 1.9347 0.8902 C 0 0 0 0 0 0 7.4167 2.0572 1.4300 C 0 0 0 0 0 0 8.5331 2.0730 0.5743 C 0 0 0 0 0 0 8.3540 1.9699 -0.8181 C 0 0 0 0 0 0 7.0586 1.8474 -1.3626 C 0 0 0 0 0 0 6.9190 1.7588 -2.7181 O 0 0 0 0 0 0 2.9248 -2.3931 0.3456 C 0 0 0 0 0 0 2.8758 -3.7851 0.6251 O 0 0 0 0 0 0 4.1524 -4.3986 0.5767 C 0 0 0 0 0 0 -2.5338 -3.0400 0.1843 H 0 0 0 0 0 0 -1.8584 -3.4790 1.7595 H 0 0 0 0 0 0 -2.8319 -2.0173 1.5948 H 0 0 0 0 0 0 0.4924 -3.5496 0.9123 H 0 0 0 0 0 0 4.3149 3.8229 -1.0973 H 0 0 0 0 0 0 4.2279 -0.2669 -0.3364 H 0 0 0 0 0 0 5.2633 1.9275 1.5461 H 0 0 0 0 0 0 7.5505 2.1417 2.4992 H 0 0 0 0 0 0 9.5273 2.1687 0.9862 H 0 0 0 0 0 0 9.2225 1.9889 -1.4599 H 0 0 0 0 0 0 7.7376 1.8096 -3.1885 H 0 0 0 0 0 0 3.3440 -2.2350 -0.6494 H 0 0 0 0 0 0 3.5793 -1.8976 1.0647 H 0 0 0 0 0 0 4.8289 -3.9628 1.3132 H 0 0 0 0 0 0 4.0560 -5.4616 0.7978 H 0 0 0 0 0 0 4.6011 -4.3010 -0.4128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00719257 > 14_S_13_16_17_15 > 7.06608 > 0.000111498 > 1 > 14_S_13_16_17_15 > 14_S_13_16_17_15 > ZINC00719257-508 $$$$ ZINC00727263 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.7155 1.5837 -2.0091 C 0 0 0 0 0 0 -0.3827 0.9119 -1.4396 C 0 0 0 0 0 0 -1.4599 1.6465 -0.8920 C 0 0 0 0 0 0 -1.4305 3.0579 -0.9463 C 0 0 0 0 0 0 -0.3331 3.7449 -1.5158 C 0 0 0 0 0 0 0.7409 2.9913 -2.0437 C 0 0 0 0 0 0 -0.3089 5.2220 -1.5599 N 0 3 0 0 0 0 0.6572 5.7693 -2.0825 O 0 0 0 0 0 0 -1.2528 5.8333 -1.0698 O 0 5 0 0 0 0 -2.6515 0.9529 -0.2991 C 0 0 0 0 0 0 -3.7755 1.4552 -0.3336 O 0 0 0 0 0 0 -2.4167 -0.2105 0.3139 N 0 0 0 0 0 0 -3.4719 -0.9648 0.8189 N 0 0 0 0 0 0 -3.5639 -2.2505 0.4502 C 0 0 0 0 0 0 -4.8074 -2.8857 0.2213 C 0 0 0 0 0 0 -6.1931 -2.4416 0.2671 C 0 0 0 0 0 0 -7.0508 -3.4775 -0.0298 C 0 0 0 0 0 0 -6.2676 -4.9916 -0.3776 S 0 0 0 0 0 0 -4.6908 -4.2631 -0.1343 C 0 0 0 0 0 0 -3.5321 -4.9647 -0.2723 N 0 0 0 0 0 0 -2.4611 -4.2157 -0.0339 C 0 0 0 0 0 0 -2.4073 -2.9307 0.3065 N 0 0 0 0 0 0 -8.5404 -3.3627 -0.0622 C 0 0 0 0 0 0 -9.0343 -2.0967 0.6582 C 0 0 0 0 0 0 -8.1868 -0.8688 0.2771 C 0 0 0 0 0 0 -6.6926 -1.0595 0.6066 C 0 0 0 0 0 0 1.5381 1.0197 -2.4258 H 0 0 0 0 0 0 -0.3930 -0.1692 -1.4384 H 0 0 0 0 0 0 -2.2632 3.6196 -0.5445 H 0 0 0 0 0 0 1.5888 3.4959 -2.4849 H 0 0 0 0 0 0 -1.5180 -0.6734 0.3290 H 0 0 0 0 0 0 -4.3562 -0.4700 0.8002 H 0 0 0 0 0 0 -1.5085 -4.7157 -0.1307 H 0 0 0 0 0 0 -8.8676 -3.3383 -1.1023 H 0 0 0 0 0 0 -8.9981 -4.2469 0.3830 H 0 0 0 0 0 0 -10.0886 -1.9251 0.4392 H 0 0 0 0 0 0 -8.9628 -2.2476 1.7362 H 0 0 0 0 0 0 -8.2920 -0.7009 -0.7958 H 0 0 0 0 0 0 -8.5661 0.0309 0.7631 H 0 0 0 0 0 0 -6.1195 -0.2959 0.0785 H 0 0 0 0 0 0 -6.5419 -0.8742 1.6711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 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 14 1 0 0 0 13 32 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00727263 > -37.242 > 7.46904e-05 > 1 > ZINC00727263-509 $$$$ ZINC00730212 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 5.0306 -2.7207 4.8028 C 0 0 0 0 0 0 4.3097 -2.4457 3.4874 C 0 0 0 0 0 0 4.9873 -2.0540 2.3959 C 0 0 0 0 0 0 4.2879 -1.8210 1.1580 C 0 0 0 0 0 0 2.9461 -1.9843 1.0872 C 0 0 0 0 0 0 2.1940 -2.4790 2.2566 C 0 0 0 0 0 0 0.9877 -2.7318 2.1970 O 0 0 0 0 0 0 2.9008 -2.6440 3.4227 N 0 0 0 0 0 0 2.1668 -3.1096 4.6231 C 0 0 0 0 0 0 1.8542 -4.6052 4.6609 C 0 0 0 0 0 0 0.6785 -5.0652 5.2831 C 0 0 0 0 0 0 0.4206 -6.4454 5.3088 C 0 0 0 0 0 0 1.3480 -7.3135 4.7095 C 0 0 0 0 0 0 2.4776 -6.8855 4.1156 N 0 0 0 0 0 0 2.7193 -5.5623 4.0919 C 0 0 0 0 0 0 2.1799 -1.7053 -0.2044 C 0 0 2 0 0 0 1.5841 -2.5897 -0.4369 H 0 0 0 0 0 0 3.1391 -1.5047 -1.3639 C 0 0 0 0 0 0 4.4712 -1.3787 -1.1789 C 0 0 0 0 0 0 5.0387 -1.4423 0.0693 O 0 0 0 0 0 0 5.4148 -1.1796 -2.1685 N 0 0 0 0 0 0 2.5563 -1.4810 -2.6684 C 0 0 0 0 0 0 2.1274 -1.4743 -3.7447 N 0 0 0 0 0 0 1.2385 -0.5271 -0.0712 C 0 0 0 0 0 0 -0.1850 -0.5589 -0.0242 C 0 0 0 0 0 0 -0.6049 0.7341 0.1046 C 0 0 0 0 0 0 0.4577 1.5791 0.1444 O 0 0 0 0 0 0 1.5660 0.7987 0.0378 C 0 0 0 0 0 0 4.7580 -3.6885 5.2249 H 0 0 0 0 0 0 6.1112 -2.7384 4.6558 H 0 0 0 0 0 0 4.8149 -1.9394 5.5326 H 0 0 0 0 0 0 6.0585 -1.9126 2.4332 H 0 0 0 0 0 0 2.6574 -2.8341 5.5539 H 0 0 0 0 0 0 1.2210 -2.5665 4.6802 H 0 0 0 0 0 0 -0.0184 -4.3733 5.7334 H 0 0 0 0 0 0 -0.4726 -6.8347 5.7739 H 0 0 0 0 0 0 1.1798 -8.3804 4.7099 H 0 0 0 0 0 0 3.6365 -5.2655 3.6056 H 0 0 0 0 0 0 6.3979 -1.1019 -1.9458 H 0 0 0 0 0 0 5.1836 -1.1124 -3.1519 H 0 0 0 0 0 0 -0.8258 -1.4281 -0.0706 H 0 0 0 0 0 0 -1.5745 1.2050 0.1816 H 0 0 0 0 0 0 2.5030 1.3373 0.0559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 20 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 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC00730212 > 16_S_5_18_24_17 > 26.1007 > 0.000127316 > 1 > 16_S_5_18_24_17 > 16_S_5_18_24_17 > ZINC00730212-510 $$$$ ZINC00730214 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.9647 3.8700 4.7754 C 0 0 0 0 0 0 4.1660 3.8081 3.4778 C 0 0 0 0 0 0 4.7689 3.9501 2.2858 C 0 0 0 0 0 0 4.0000 3.8418 1.0724 C 0 0 0 0 0 0 2.6726 3.5836 1.1244 C 0 0 0 0 0 0 1.9789 3.5086 2.4244 C 0 0 0 0 0 0 0.7532 3.3898 2.5009 O 0 0 0 0 0 0 2.7610 3.5869 3.5504 N 0 0 0 0 0 0 2.1211 3.4398 4.8796 C 0 0 0 0 0 0 2.1304 2.0207 5.4463 C 0 0 0 0 0 0 1.7639 0.9029 4.6691 C 0 0 0 0 0 0 1.7936 -0.3701 5.2608 C 0 0 0 0 0 0 2.1792 -0.4784 6.6069 C 0 0 0 0 0 0 2.5206 0.5834 7.3604 N 0 0 0 0 0 0 2.4890 1.8017 6.7905 C 0 0 0 0 0 0 1.8497 3.3948 -0.1482 C 0 0 1 0 0 0 1.0007 4.0789 -0.1018 H 0 0 0 0 0 0 2.6588 3.7807 -1.3732 C 0 0 0 0 0 0 3.9814 4.0472 -1.3046 C 0 0 0 0 0 0 4.6706 3.9975 -0.1185 O 0 0 0 0 0 0 4.7974 4.3937 -2.3645 N 0 0 0 0 0 0 1.9364 3.8741 -2.6025 C 0 0 0 0 0 0 1.3834 3.9817 -3.6148 N 0 0 0 0 0 0 1.3107 1.9857 -0.2750 C 0 0 0 0 0 0 -0.0483 1.5677 -0.1853 C 0 0 0 0 0 0 -0.0562 0.2123 -0.3515 C 0 0 0 0 0 0 1.2061 -0.2529 -0.5376 O 0 0 0 0 0 0 2.0213 0.8340 -0.4883 C 0 0 0 0 0 0 4.7515 3.0207 5.4242 H 0 0 0 0 0 0 6.0359 3.8432 4.5716 H 0 0 0 0 0 0 4.7609 4.7947 5.3161 H 0 0 0 0 0 0 5.8354 4.1160 2.2241 H 0 0 0 0 0 0 2.5667 4.1287 5.5960 H 0 0 0 0 0 0 1.0794 3.7645 4.8560 H 0 0 0 0 0 0 1.4601 1.0064 3.6381 H 0 0 0 0 0 0 1.5212 -1.2492 4.6958 H 0 0 0 0 0 0 2.2116 -1.4428 7.0921 H 0 0 0 0 0 0 2.7684 2.6277 7.4281 H 0 0 0 0 0 0 5.7849 4.5635 -2.2302 H 0 0 0 0 0 0 4.4689 4.4639 -3.3197 H 0 0 0 0 0 0 -0.9176 2.1858 -0.0106 H 0 0 0 0 0 0 -0.8331 -0.5389 -0.3617 H 0 0 0 0 0 0 3.0725 0.6187 -0.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 20 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 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 3 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 M END > ZINC00730214 > 16_R_5_18_24_17 > 25.8873 > 5.26723e-05 > 1 > 16_R_5_18_24_17 > 16_R_5_18_24_17 > ZINC00730214-511 $$$$ ZINC00732046 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.0801 3.6192 0.1078 C 0 0 0 0 0 0 -1.2498 2.2290 0.2625 C 0 0 0 0 0 0 -0.1265 1.3782 0.2670 C 0 0 0 0 0 0 1.1681 1.9136 0.1157 C 0 0 0 0 0 0 1.3319 3.3004 -0.0413 C 0 0 0 0 0 0 0.2129 4.1576 -0.0438 C 0 0 0 0 0 0 2.6921 3.7950 -0.1920 C 0 0 0 0 0 0 3.7787 2.9789 -0.1635 C 0 0 0 0 0 0 3.5565 1.4983 0.0125 C 0 0 0 0 0 0 4.4626 0.6692 0.0713 O 0 0 0 0 0 0 2.2541 1.0718 0.1280 O 0 0 0 0 0 0 5.1260 3.5499 -0.3537 C 0 0 0 0 0 0 6.1094 2.9130 -0.7255 O 0 0 0 0 0 0 5.1959 4.8707 -0.0832 N 0 0 0 0 0 0 6.2531 5.7280 -0.1207 C 0 0 0 0 0 0 6.1656 7.1095 -0.1649 C 0 0 0 0 0 0 7.4505 7.7602 -0.0943 C 0 0 0 0 0 0 8.4874 6.8640 -0.0505 C 0 0 0 0 0 0 7.9307 5.2219 -0.0692 S 0 0 0 0 0 0 9.9409 7.1982 0.0306 C 0 0 0 0 0 0 10.2069 8.6829 -0.2690 C 0 0 0 0 0 0 9.1539 9.5868 0.3982 C 0 0 0 0 0 0 7.7215 9.2467 -0.0628 C 0 0 0 0 0 0 4.8429 7.8151 -0.2408 C 0 0 0 0 0 0 3.8141 7.3770 0.2683 O 0 0 0 0 0 0 4.8106 8.9052 -0.9964 N 0 0 0 0 0 0 -1.9413 4.2721 0.1064 H 0 0 0 0 0 0 -2.2407 1.8142 0.3794 H 0 0 0 0 0 0 -0.2555 0.3123 0.3878 H 0 0 0 0 0 0 0.3401 5.2243 -0.1602 H 0 0 0 0 0 0 2.7679 4.8593 -0.3566 H 0 0 0 0 0 0 4.3242 5.3084 0.1809 H 0 0 0 0 0 0 10.2967 6.9620 1.0342 H 0 0 0 0 0 0 10.5124 6.5685 -0.6525 H 0 0 0 0 0 0 11.2147 8.9563 0.0452 H 0 0 0 0 0 0 10.1671 8.8407 -1.3476 H 0 0 0 0 0 0 9.2199 9.4515 1.4788 H 0 0 0 0 0 0 9.3714 10.6381 0.2077 H 0 0 0 0 0 0 7.0106 9.7560 0.5892 H 0 0 0 0 0 0 7.5781 9.6604 -1.0610 H 0 0 0 0 0 0 5.6449 9.1964 -1.4776 H 0 0 0 0 0 0 3.9323 9.3843 -1.1093 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 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 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00732046 > 16.8182 > 7.68603e-05 > 1 > ZINC00732046-512 $$$$ ZINC00753072 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.8548 8.6195 -0.7829 C 0 0 0 0 0 0 1.2082 7.1485 -0.6127 C 0 0 0 0 0 0 2.3846 6.8036 -0.6819 O 0 0 0 0 0 0 0.1722 6.3226 -0.3954 N 0 0 0 0 0 0 0.1320 4.9151 -0.1972 C 0 0 0 0 0 0 1.2728 4.0786 -0.1561 C 0 0 0 0 0 0 1.1408 2.6841 0.0473 C 0 0 0 0 0 0 -0.1459 2.1309 0.2125 C 0 0 0 0 0 0 -1.2873 2.9661 0.1707 C 0 0 0 0 0 0 -1.1551 4.3609 -0.0323 C 0 0 0 0 0 0 -2.2228 5.2374 -0.0822 O 0 0 0 0 0 0 -3.5332 4.7140 0.0886 C 0 0 0 0 0 0 -0.1841 0.7248 0.4105 N 0 0 0 0 0 0 -1.2181 -0.1104 0.5939 C 0 0 0 0 0 0 -2.3910 0.2326 0.7278 O 0 0 0 0 0 0 -0.8335 -1.5575 0.7293 C 0 0 0 0 0 0 0.2380 -2.1047 -0.0148 C 0 0 0 0 0 0 0.5714 -3.4684 0.1139 C 0 0 0 0 0 0 -0.1619 -4.3143 0.9782 C 0 0 0 0 0 0 -1.2418 -3.7662 1.7079 C 0 0 0 0 0 0 -1.5770 -2.4033 1.5804 C 0 0 0 0 0 0 0.1900 -5.7434 1.1113 N 0 3 0 0 0 0 -0.4779 -6.4367 1.8720 O 0 0 0 0 0 0 1.1360 -6.1698 0.4562 O 0 5 0 0 0 0 2.2072 1.8058 0.0946 O 0 0 0 0 0 0 3.5191 2.3320 -0.0567 C 0 0 0 0 0 0 0.3621 9.0011 0.1113 H 0 0 0 0 0 0 1.7561 9.2096 -0.9519 H 0 0 0 0 0 0 0.1932 8.7580 -1.6379 H 0 0 0 0 0 0 -0.7423 6.7498 -0.3732 H 0 0 0 0 0 0 2.2525 4.5058 -0.2802 H 0 0 0 0 0 0 -2.2670 2.5382 0.2940 H 0 0 0 0 0 0 -3.6508 4.2413 1.0649 H 0 0 0 0 0 0 -4.2567 5.5269 0.0285 H 0 0 0 0 0 0 -3.7814 3.9951 -0.6936 H 0 0 0 0 0 0 0.7274 0.2927 0.4028 H 0 0 0 0 0 0 0.8059 -1.4910 -0.6998 H 0 0 0 0 0 0 1.3937 -3.8698 -0.4615 H 0 0 0 0 0 0 -1.8221 -4.3946 2.3687 H 0 0 0 0 0 0 -2.4115 -2.0029 2.1404 H 0 0 0 0 0 0 4.2432 1.5200 0.0093 H 0 0 0 0 0 0 3.6486 2.8092 -1.0292 H 0 0 0 0 0 0 3.7560 3.0481 0.7315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00753072 > 0.897588 > 8.82544e-05 > 1 > ZINC00753072-513 $$$$ ZINC00753986 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6787 3.3562 5.9509 C 0 0 0 0 0 0 -3.9570 3.1634 5.3636 O 0 0 0 0 0 0 -4.0697 2.2563 4.3327 C 0 0 0 0 0 0 -2.9983 1.4806 3.8324 C 0 0 0 0 0 0 -3.2093 0.5818 2.7692 C 0 0 0 0 0 0 -4.4777 0.4297 2.1630 C 0 0 0 0 0 0 -5.5544 1.1913 2.6940 C 0 0 0 0 0 0 -5.3425 2.0954 3.7538 C 0 0 0 0 0 0 -6.8246 1.0599 2.2059 O 0 0 0 0 0 0 -4.6413 -0.5008 1.0142 C 0 0 0 0 0 0 -3.7525 -0.5812 -0.0876 C 0 0 0 0 0 0 -4.0735 -1.5623 -1.0432 C 0 0 0 0 0 0 -5.1458 -2.3634 -0.9365 N 0 0 0 0 0 0 -5.9041 -2.1675 0.1149 C 0 0 0 0 0 0 -5.7331 -1.2963 1.0851 N 0 0 0 0 0 0 -7.0019 -2.9525 0.2125 N 0 0 0 0 0 0 -2.5819 0.2932 -0.2879 C 0 0 0 0 0 0 -2.7306 1.6969 -0.3474 C 0 0 0 0 0 0 -1.6123 2.5326 -0.5258 C 0 0 0 0 0 0 -0.3257 1.9792 -0.6514 C 0 0 0 0 0 0 -0.1651 0.5704 -0.6246 C 0 0 0 0 0 0 -1.2885 -0.2567 -0.4337 C 0 0 0 0 0 0 1.0735 -0.0116 -0.7706 O 0 0 0 0 0 0 2.0693 0.8543 -1.3043 C 0 0 0 0 0 0 2.0152 2.2075 -0.5780 C 0 0 0 0 0 0 0.7516 2.8209 -0.8076 O 0 0 0 0 0 0 -2.3078 2.4380 6.4083 H 0 0 0 0 0 0 -1.9536 3.7152 5.2192 H 0 0 0 0 0 0 -2.7537 4.1081 6.7363 H 0 0 0 0 0 0 -2.0033 1.5573 4.2434 H 0 0 0 0 0 0 -2.3746 0.0028 2.4032 H 0 0 0 0 0 0 -6.1733 2.6702 4.1362 H 0 0 0 0 0 0 -6.9000 0.2350 1.7304 H 0 0 0 0 0 0 -3.4590 -1.7024 -1.9206 H 0 0 0 0 0 0 -7.4411 -3.0116 1.1156 H 0 0 0 0 0 0 -7.0274 -3.7603 -0.3872 H 0 0 0 0 0 0 -3.7084 2.1474 -0.2486 H 0 0 0 0 0 0 -1.7396 3.6045 -0.5582 H 0 0 0 0 0 0 -1.1426 -1.3265 -0.3995 H 0 0 0 0 0 0 3.0473 0.3911 -1.1733 H 0 0 0 0 0 0 1.9131 0.9830 -2.3764 H 0 0 0 0 0 0 2.1755 2.0793 0.4935 H 0 0 0 0 0 0 2.8003 2.8682 -0.9456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00753986 > -78.7476 > 5.8834e-05 > 1 > ZINC00753986-514 $$$$ ZINC00754802 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7535 -0.1204 -2.6448 C 0 0 0 0 0 0 4.2434 -1.3426 -3.1300 C 0 0 0 0 0 0 3.5653 -2.2316 -2.2609 C 0 0 0 0 0 0 3.3890 -1.8731 -0.9068 C 0 0 0 0 0 0 3.8858 -0.6460 -0.4309 C 0 0 0 0 0 0 4.5770 0.2287 -1.2912 C 0 0 0 0 0 0 3.6382 -0.1986 1.2862 S 0 0 0 0 0 0 4.5810 0.8778 1.6252 O 0 0 0 0 0 0 3.5920 -1.4324 2.0843 O 0 0 0 0 0 0 2.0442 0.4879 1.2958 N 0 0 0 0 0 0 0.8597 -0.3951 1.2655 C 0 0 0 0 0 0 0.2014 -0.4231 -0.1272 C 0 0 0 0 0 0 -0.0872 0.9926 -0.6403 C 0 0 0 0 0 0 1.2046 1.8184 -0.6344 C 0 0 0 0 0 0 1.8342 1.8504 0.7694 C 0 0 0 0 0 0 2.9841 -3.5189 -2.7637 C 0 0 0 0 0 0 1.9151 -3.9278 -2.3155 O 0 0 0 0 0 0 3.7561 -4.1708 -3.6492 N 0 0 0 0 0 0 3.5138 -5.3924 -4.3376 C 0 0 0 0 0 0 4.6147 -5.9961 -4.9836 C 0 0 0 0 0 0 4.4530 -7.1980 -5.6994 C 0 0 0 0 0 0 3.1867 -7.8059 -5.7807 C 0 0 0 0 0 0 2.0806 -7.2110 -5.1480 C 0 0 0 0 0 0 2.2394 -6.0068 -4.4323 C 0 0 0 0 0 0 0.8575 -7.8078 -5.2361 O 0 0 0 0 0 0 5.2721 0.5546 -3.3109 H 0 0 0 0 0 0 4.3632 -1.5810 -4.1777 H 0 0 0 0 0 0 2.8617 -2.5288 -0.2272 H 0 0 0 0 0 0 4.9584 1.1639 -0.9070 H 0 0 0 0 0 0 0.1437 -0.0324 2.0037 H 0 0 0 0 0 0 1.1309 -1.4038 1.5797 H 0 0 0 0 0 0 -0.7244 -0.9979 -0.0831 H 0 0 0 0 0 0 0.8417 -0.9448 -0.8372 H 0 0 0 0 0 0 -0.5055 0.9509 -1.6464 H 0 0 0 0 0 0 -0.8358 1.4705 -0.0071 H 0 0 0 0 0 0 1.9117 1.4014 -1.3517 H 0 0 0 0 0 0 0.9964 2.8358 -0.9676 H 0 0 0 0 0 0 1.1817 2.3892 1.4573 H 0 0 0 0 0 0 2.7768 2.3990 0.7540 H 0 0 0 0 0 0 4.6528 -3.7428 -3.8107 H 0 0 0 0 0 0 5.5968 -5.5484 -4.9332 H 0 0 0 0 0 0 5.3005 -7.6571 -6.1869 H 0 0 0 0 0 0 3.0620 -8.7288 -6.3288 H 0 0 0 0 0 0 1.3722 -5.5641 -3.9680 H 0 0 0 0 0 0 0.1865 -7.3711 -4.7337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 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 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC00754802 > 3.50012 > 0.000116652 > 1 > ZINC00754802-515 $$$$ ZINC00755030 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4189 -1.8629 -2.4833 C 0 0 0 0 0 0 -1.8764 -2.1018 -1.0315 C 0 0 1 0 0 0 -3.1811 -1.3616 -0.7192 C 0 0 0 0 0 0 -3.3513 -0.1472 -0.8073 O 0 0 0 0 0 0 -4.0958 -2.2549 -0.3703 N 0 0 0 0 0 0 -3.6394 -3.4998 -0.4445 C 0 0 0 0 0 0 -4.2716 -4.5151 -0.1832 O 0 0 0 0 0 0 -2.3787 -3.4595 -0.8802 N 0 0 0 0 0 0 -0.7820 -1.7374 -0.0136 C 0 0 0 0 0 0 -0.2385 -2.6985 0.8726 C 0 0 0 0 0 0 0.7717 -2.3379 1.7833 C 0 0 0 0 0 0 1.2556 -1.0176 1.8228 C 0 0 0 0 0 0 0.7283 -0.0408 0.9448 C 0 0 0 0 0 0 -0.2799 -0.4159 0.0360 C 0 0 0 0 0 0 1.1333 1.2747 0.9127 O 0 0 0 0 0 0 2.1546 1.6893 1.8204 C 0 0 0 0 0 0 2.4301 3.1840 1.6387 C 0 0 0 0 0 0 3.3309 3.7118 2.2871 O 0 0 0 0 0 0 1.6312 3.8214 0.7657 N 0 0 0 0 0 0 1.5993 5.1852 0.3672 C 0 0 0 0 0 0 0.4941 5.6037 -0.4023 C 0 0 0 0 0 0 0.3890 6.9358 -0.8470 C 0 0 0 0 0 0 1.3975 7.8784 -0.5319 C 0 0 0 0 0 0 2.5032 7.4556 0.2301 C 0 0 0 0 0 0 2.6108 6.1247 0.6765 C 0 0 0 0 0 0 1.3774 9.1986 -0.9242 O 0 0 0 0 0 0 0.2679 9.6554 -1.6835 C 0 0 0 0 0 0 -0.5435 -2.4662 -2.7240 H 0 0 0 0 0 0 -2.2034 -2.1136 -3.1985 H 0 0 0 0 0 0 -1.1544 -0.8185 -2.6524 H 0 0 0 0 0 0 -5.0341 -2.0189 -0.0984 H 0 0 0 0 0 0 -1.8167 -4.2826 -1.0212 H 0 0 0 0 0 0 -0.5831 -3.7219 0.8731 H 0 0 0 0 0 0 1.1783 -3.0786 2.4568 H 0 0 0 0 0 0 2.0302 -0.7825 2.5368 H 0 0 0 0 0 0 -0.6810 0.3357 -0.6289 H 0 0 0 0 0 0 1.8464 1.5201 2.8532 H 0 0 0 0 0 0 3.0787 1.1386 1.6382 H 0 0 0 0 0 0 0.9329 3.2129 0.3624 H 0 0 0 0 0 0 -0.2902 4.9059 -0.6569 H 0 0 0 0 0 0 -0.4770 7.2089 -1.4295 H 0 0 0 0 0 0 3.2817 8.1630 0.4749 H 0 0 0 0 0 0 3.4836 5.8529 1.2500 H 0 0 0 0 0 0 0.3973 10.7142 -1.9076 H 0 0 0 0 0 0 0.1895 9.1248 -2.6333 H 0 0 0 0 0 0 -0.6657 9.5476 -1.1297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00755030 > 2_R_8_3_9_1 > -13.8203 > 9.30243e-05 > 1 > 2_R_8_3_9_1 > 2_R_8_3_9_1 > ZINC00755030-516 $$$$ ZINC00773601 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.7570 -6.4175 4.0950 C 0 0 0 0 0 0 3.0514 -5.8473 2.7003 C 0 0 0 0 0 0 2.5921 -4.3902 2.5342 C 0 0 1 0 0 0 3.0506 -3.7781 3.3138 H 0 0 0 0 0 0 2.9615 -3.8028 1.1635 C 0 0 0 0 0 0 2.3118 -2.5118 1.0219 N 0 0 0 0 0 0 2.6137 -1.6018 0.0928 C 0 0 0 0 0 0 3.5254 -1.7551 -0.7142 O 0 0 0 0 0 0 1.8063 -0.3453 0.1228 C 0 0 0 0 0 0 2.2942 0.9820 -0.0578 C 0 0 0 0 0 0 1.2789 1.8359 -0.0020 N 0 0 0 0 0 0 0.1171 1.0754 0.1916 O 0 0 0 0 0 0 0.4463 -0.2429 0.2346 C 0 0 0 0 0 0 -0.6633 -1.1821 0.3652 C 0 0 0 0 0 0 -1.9417 -0.8876 0.9120 C 0 0 0 0 0 0 -2.6539 -2.0513 0.8157 C 0 0 0 0 0 0 -1.9065 -3.0348 0.2337 O 0 0 0 0 0 0 -0.6925 -2.4840 -0.0475 C 0 0 0 0 0 0 3.6561 1.5037 -0.2546 C 0 0 0 0 0 0 4.7584 0.9506 0.4358 C 0 0 0 0 0 0 6.0578 1.4593 0.2374 C 0 0 0 0 0 0 6.2675 2.5299 -0.6507 C 0 0 0 0 0 0 5.1776 3.0927 -1.3395 C 0 0 0 0 0 0 3.8791 2.5821 -1.1410 C 0 0 0 0 0 0 7.5149 3.0190 -0.8398 F 0 0 0 0 0 0 1.1860 -4.3105 2.6909 O 0 0 0 0 0 0 3.2371 -5.8231 4.8730 H 0 0 0 0 0 0 1.6866 -6.4317 4.3030 H 0 0 0 0 0 0 3.1242 -7.4401 4.1844 H 0 0 0 0 0 0 2.5877 -6.4798 1.9422 H 0 0 0 0 0 0 4.1264 -5.9036 2.5221 H 0 0 0 0 0 0 2.6330 -4.4545 0.3525 H 0 0 0 0 0 0 4.0449 -3.6988 1.0735 H 0 0 0 0 0 0 1.5680 -2.3399 1.6870 H 0 0 0 0 0 0 -2.2889 0.0499 1.3223 H 0 0 0 0 0 0 -3.6584 -2.3396 1.0922 H 0 0 0 0 0 0 0.0164 -3.1379 -0.5343 H 0 0 0 0 0 0 4.6119 0.1311 1.1227 H 0 0 0 0 0 0 6.8967 1.0300 0.7645 H 0 0 0 0 0 0 5.3407 3.9158 -2.0192 H 0 0 0 0 0 0 3.0457 3.0191 -1.6726 H 0 0 0 0 0 0 0.7762 -4.9584 2.1365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 26 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00773601 > 3_S_26_5_2_4 > -16.4746 > 0.000106652 > 1 > 3_S_26_5_2_4 > 3_S_26_5_2_4 > ZINC00773601-517 $$$$ ZINC00773686 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4271 -0.6257 -0.0715 C 0 0 0 0 0 0 2.3127 0.7900 -0.6790 C 0 0 0 0 0 0 1.8412 0.6820 -2.1468 C 0 0 0 0 0 0 1.3021 1.6311 0.1390 C 0 0 0 0 0 0 -0.0333 1.0490 0.1239 N 0 0 0 0 0 0 -1.1021 1.6118 0.6962 C 0 0 0 0 0 0 -1.0431 2.6591 1.3332 O 0 0 0 0 0 0 -2.3880 0.8705 0.5307 C 0 0 0 0 0 0 -2.9140 0.3476 -0.6851 C 0 0 0 0 0 0 -4.0662 -0.2612 -0.4523 N 0 0 0 0 0 0 -4.3334 -0.0925 0.9140 O 0 0 0 0 0 0 -3.3190 0.6047 1.4991 C 0 0 0 0 0 0 -3.4586 0.8463 2.9342 C 0 0 0 0 0 0 -4.5774 0.4655 3.7257 C 0 0 0 0 0 0 -4.2830 0.8735 4.9971 C 0 0 0 0 0 0 -3.0600 1.4760 5.0435 O 0 0 0 0 0 0 -2.5664 1.4534 3.7729 C 0 0 0 0 0 0 -2.3823 0.3888 -2.0533 C 0 0 0 0 0 0 -1.8544 1.5864 -2.5857 C 0 0 0 0 0 0 -1.3281 1.6164 -3.8927 C 0 0 0 0 0 0 -1.3278 0.4493 -4.6788 C 0 0 0 0 0 0 -1.8577 -0.7465 -4.1596 C 0 0 0 0 0 0 -2.3849 -0.7756 -2.8527 C 0 0 0 0 0 0 -0.8190 0.4773 -5.9317 F 0 0 0 0 0 0 3.6882 1.4997 -0.6198 C 0 0 0 0 0 0 4.6710 0.7832 -1.3430 O 0 0 0 0 0 0 1.4814 -1.1661 -0.0991 H 0 0 0 0 0 0 3.1530 -1.2325 -0.6143 H 0 0 0 0 0 0 2.7537 -0.5850 0.9679 H 0 0 0 0 0 0 1.7230 1.6668 -2.5992 H 0 0 0 0 0 0 2.5595 0.1313 -2.7554 H 0 0 0 0 0 0 0.8892 0.1603 -2.2383 H 0 0 0 0 0 0 1.2471 2.6468 -0.2584 H 0 0 0 0 0 0 1.6333 1.7235 1.1753 H 0 0 0 0 0 0 -0.1411 0.1707 -0.3584 H 0 0 0 0 0 0 -5.4767 -0.0397 3.4039 H 0 0 0 0 0 0 -4.8039 0.8174 5.9424 H 0 0 0 0 0 0 -1.5923 1.9035 3.6498 H 0 0 0 0 0 0 -1.8562 2.4894 -1.9920 H 0 0 0 0 0 0 -0.9248 2.5330 -4.2972 H 0 0 0 0 0 0 -1.8605 -1.6389 -4.7681 H 0 0 0 0 0 0 -2.7955 -1.6949 -2.4592 H 0 0 0 0 0 0 3.6171 2.5081 -1.0311 H 0 0 0 0 0 0 4.0216 1.6040 0.4142 H 0 0 0 0 0 0 5.4944 1.2455 -1.2893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00773686 > -5.75263 > 0.000105381 > 1 > ZINC00773686-518 $$$$ ZINC00774161 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.4451 -6.5816 4.1264 C 0 0 0 0 0 0 2.7942 -6.0126 2.7438 C 0 0 0 0 0 0 2.4009 -4.5358 2.5815 C 0 0 1 0 0 0 2.8672 -3.9506 3.3769 H 0 0 0 0 0 0 2.8258 -3.9533 1.2250 C 0 0 0 0 0 0 2.2351 -2.6346 1.0804 N 0 0 0 0 0 0 2.5930 -1.7334 0.1625 C 0 0 0 0 0 0 3.5123 -1.9220 -0.6281 O 0 0 0 0 0 0 1.8357 -0.4458 0.1840 C 0 0 0 0 0 0 2.3788 0.8639 0.0313 C 0 0 0 0 0 0 1.3945 1.7548 0.0719 N 0 0 0 0 0 0 0.1999 1.0375 0.2263 O 0 0 0 0 0 0 0.4781 -0.2925 0.2620 C 0 0 0 0 0 0 -0.6690 -1.1903 0.3536 C 0 0 0 0 0 0 -1.9490 -0.8539 0.8716 C 0 0 0 0 0 0 -2.7014 -1.9889 0.7439 C 0 0 0 0 0 0 -1.9766 -2.9935 0.1695 O 0 0 0 0 0 0 -0.7362 -2.4857 -0.0749 C 0 0 0 0 0 0 3.7642 1.3362 -0.1234 C 0 0 0 0 0 0 4.8294 0.7253 0.5729 C 0 0 0 0 0 0 6.1523 1.1847 0.4164 C 0 0 0 0 0 0 6.4356 2.2750 -0.4424 C 0 0 0 0 0 0 5.3710 2.8878 -1.1309 C 0 0 0 0 0 0 4.0499 2.4256 -0.9745 C 0 0 0 0 0 0 7.6954 2.7896 -0.6555 O 0 0 0 0 0 0 8.7905 2.1749 0.0070 C 0 0 0 0 0 0 0.9963 -4.3978 2.7080 O 0 0 0 0 0 0 2.7663 -7.6196 4.2140 H 0 0 0 0 0 0 2.9326 -6.0148 4.9202 H 0 0 0 0 0 0 1.3706 -6.5517 4.3108 H 0 0 0 0 0 0 2.3207 -6.6182 1.9699 H 0 0 0 0 0 0 3.8695 -6.1132 2.5884 H 0 0 0 0 0 0 2.4886 -4.5836 0.4008 H 0 0 0 0 0 0 3.9144 -3.8945 1.1601 H 0 0 0 0 0 0 1.4863 -2.4341 1.7315 H 0 0 0 0 0 0 -2.2711 0.0917 1.2838 H 0 0 0 0 0 0 -3.7227 -2.2421 0.9917 H 0 0 0 0 0 0 -0.0397 -3.1602 -0.5515 H 0 0 0 0 0 0 4.6360 -0.1042 1.2355 H 0 0 0 0 0 0 6.9317 0.6817 0.9671 H 0 0 0 0 0 0 5.5717 3.7216 -1.7875 H 0 0 0 0 0 0 3.2476 2.9100 -1.5123 H 0 0 0 0 0 0 8.6905 2.2448 1.0910 H 0 0 0 0 0 0 8.8937 1.1277 -0.2807 H 0 0 0 0 0 0 9.7120 2.6854 -0.2722 H 0 0 0 0 0 0 0.5718 -5.0149 2.1301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC00774161 > 3_S_27_5_2_4 > -13.7295 > 4.62501e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00774161-519 $$$$ ZINC00778548 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.8900 4.8711 -0.7572 C 0 0 0 0 0 0 6.5411 5.3069 -0.1445 C 0 0 0 0 0 0 6.0786 6.5589 -0.9204 C 0 0 0 0 0 0 6.7811 5.7043 1.3277 C 0 0 0 0 0 0 5.4852 4.1582 -0.2874 C 0 0 1 0 0 0 5.4642 3.8828 -1.3436 H 0 0 0 0 0 0 5.8462 2.8579 0.4781 C 0 0 0 0 0 0 4.8890 1.6881 0.1722 C 0 0 0 0 0 0 3.4358 2.0954 0.1879 C 0 0 0 0 0 0 3.0934 3.4193 0.1173 C 0 0 0 0 0 0 1.3759 3.6435 0.0450 S 0 0 0 0 0 0 1.0835 1.9160 0.1041 C 0 0 0 0 0 0 2.2822 1.2301 0.2060 C 0 0 0 0 0 0 2.3337 -0.2654 0.2756 C 0 0 0 0 0 0 1.6149 -0.9976 -0.3953 O 0 0 0 0 0 0 3.1455 -0.7716 1.1946 N 0 0 0 0 0 0 -0.1569 1.3566 0.0369 N 0 0 0 0 0 0 -1.3743 1.9183 0.1338 C 0 0 0 0 0 0 -1.5888 3.1110 0.3515 O 0 0 0 0 0 0 -2.5115 0.9435 -0.0333 C 0 0 0 0 0 0 -3.8542 1.4006 -0.0438 C 0 0 0 0 0 0 -4.9050 0.5567 -0.1915 N 0 0 0 0 0 0 -4.6064 -0.7549 -0.3299 C 0 0 0 0 0 0 -3.2732 -1.2210 -0.3191 C 0 0 0 0 0 0 -2.2232 -0.3809 -0.1699 N 0 0 0 0 0 0 4.0342 4.5779 0.0627 C 0 0 0 0 0 0 7.7704 4.5269 -1.7852 H 0 0 0 0 0 0 8.6029 5.6964 -0.7752 H 0 0 0 0 0 0 8.3646 4.0695 -0.1927 H 0 0 0 0 0 0 5.1922 7.0131 -0.4772 H 0 0 0 0 0 0 6.8491 7.3309 -0.9297 H 0 0 0 0 0 0 5.8454 6.3217 -1.9592 H 0 0 0 0 0 0 7.1773 4.8768 1.9158 H 0 0 0 0 0 0 7.5058 6.5162 1.4006 H 0 0 0 0 0 0 5.8708 6.0504 1.8160 H 0 0 0 0 0 0 5.8047 3.0595 1.5487 H 0 0 0 0 0 0 6.8634 2.5332 0.2672 H 0 0 0 0 0 0 5.0949 0.8920 0.8842 H 0 0 0 0 0 0 5.1316 1.2826 -0.8110 H 0 0 0 0 0 0 3.6594 -0.1509 1.7972 H 0 0 0 0 0 0 3.1722 -1.7722 1.3033 H 0 0 0 0 0 0 -0.1972 0.3543 -0.1188 H 0 0 0 0 0 0 -4.0925 2.4491 0.0654 H 0 0 0 0 0 0 -5.4345 -1.4380 -0.4496 H 0 0 0 0 0 0 -3.0502 -2.2720 -0.4303 H 0 0 0 0 0 0 3.6634 5.2972 -0.6677 H 0 0 0 0 0 0 4.0053 5.0811 1.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 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 14 15 2 0 0 0 14 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00778548 > 5_S_2_26_7_6 > 31.7172 > 7.8965e-05 > 1 > 5_S_2_26_7_6 > 5_S_2_26_7_6 > ZINC00778548-520 $$$$ ZINC00778934 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.8179 -3.4811 10.2208 C 0 0 0 0 0 0 -2.0294 -3.0848 8.7743 C 0 0 0 0 0 0 -3.3231 -2.7844 8.3049 C 0 0 0 0 0 0 -3.5187 -2.4120 6.9608 C 0 0 0 0 0 0 -2.4259 -2.3278 6.0678 C 0 0 0 0 0 0 -1.1306 -2.6388 6.5477 C 0 0 0 0 0 0 -0.9336 -3.0107 7.8920 C 0 0 0 0 0 0 -2.6799 -1.9350 4.6474 C 0 0 0 0 0 0 -3.7750 -2.1614 4.1335 O 0 0 0 0 0 0 -1.5994 -1.2849 3.8615 C 0 0 0 0 0 0 -0.7054 -0.3801 4.2833 C 0 0 0 0 0 0 0.2055 -0.0782 3.2104 C 0 0 0 0 0 0 1.1728 0.6805 3.2618 O 0 0 0 0 0 0 -0.1656 -0.8215 2.1510 N 0 0 0 0 0 0 -1.3624 -1.6292 2.4076 C 0 0 2 0 0 0 -1.1115 -2.6885 2.3338 H 0 0 0 0 0 0 -2.5175 -1.2855 1.4710 C 0 0 0 0 0 0 -2.9925 0.0413 1.3618 C 0 0 0 0 0 0 -4.0493 0.3490 0.4839 C 0 0 0 0 0 0 -4.6419 -0.6692 -0.2878 C 0 0 0 0 0 0 -4.1781 -1.9928 -0.1781 C 0 0 0 0 0 0 -3.1204 -2.3010 0.6987 C 0 0 0 0 0 0 -5.6628 -0.3829 -1.1443 O 0 0 0 0 0 0 0.5666 -0.8932 0.8849 C 0 0 0 0 0 0 0.1836 0.2326 -0.0975 C 0 0 2 0 0 0 -0.8715 0.1581 -0.3620 H 0 0 0 0 0 0 1.0018 0.1635 -1.3905 C 0 0 0 0 0 0 0.4044 1.5019 0.4824 O 0 0 0 0 0 0 -0.5964 0.2055 5.4848 O 0 0 0 0 0 0 -0.9614 -4.1482 10.3215 H 0 0 0 0 0 0 -1.6381 -2.5954 10.8304 H 0 0 0 0 0 0 -2.6937 -3.9977 10.6146 H 0 0 0 0 0 0 -4.1721 -2.8378 8.9714 H 0 0 0 0 0 0 -4.5184 -2.1873 6.6145 H 0 0 0 0 0 0 -0.2737 -2.6003 5.8923 H 0 0 0 0 0 0 0.0626 -3.2398 8.2422 H 0 0 0 0 0 0 -2.5422 0.8347 1.9409 H 0 0 0 0 0 0 -4.3929 1.3701 0.4101 H 0 0 0 0 0 0 -4.6380 -2.7736 -0.7662 H 0 0 0 0 0 0 -2.7812 -3.3236 0.7745 H 0 0 0 0 0 0 -5.9289 0.5228 -1.1227 H 0 0 0 0 0 0 0.3672 -1.8601 0.4211 H 0 0 0 0 0 0 1.6396 -0.8737 1.0854 H 0 0 0 0 0 0 2.0703 0.2644 -1.1982 H 0 0 0 0 0 0 0.8427 -0.7848 -1.9046 H 0 0 0 0 0 0 0.7116 0.9593 -2.0778 H 0 0 0 0 0 0 1.1263 1.4504 1.0976 H 0 0 0 0 0 0 0.1347 0.8084 5.4212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00778934 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > 20.4681 > 0.00011983 > 1 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > ZINC00778934-521 $$$$ ZINC00778934 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.4690 -3.9608 8.3793 C 0 0 0 0 0 0 -3.6806 -3.0472 7.4639 C 0 0 0 0 0 0 -4.0059 -1.6794 7.3775 C 0 0 0 0 0 0 -3.2766 -0.8325 6.5210 C 0 0 0 0 0 0 -2.2055 -1.3364 5.7487 C 0 0 0 0 0 0 -1.8973 -2.7160 5.8279 C 0 0 0 0 0 0 -2.6284 -3.5637 6.6827 C 0 0 0 0 0 0 -1.4762 -0.4084 4.8373 C 0 0 0 0 0 0 -1.9711 0.6535 4.4476 O 0 0 0 0 0 0 -0.0735 -0.8349 4.3522 C 0 0 2 0 0 0 0.8244 0.3869 4.3915 C 0 0 0 0 0 0 0.9155 0.9596 2.9780 C 0 0 0 0 0 0 1.3938 2.0510 2.6628 O 0 0 0 0 0 0 0.4033 0.0322 2.1515 N 0 0 0 0 0 0 0.0155 -1.2036 2.8469 C 0 0 2 0 0 0 0.8680 -1.8764 2.7305 H 0 0 0 0 0 0 -1.1930 -1.9604 2.2875 C 0 0 0 0 0 0 -2.3266 -1.2779 1.7884 C 0 0 0 0 0 0 -3.4318 -1.9955 1.2929 C 0 0 0 0 0 0 -3.4126 -3.4034 1.2912 C 0 0 0 0 0 0 -2.2891 -4.0895 1.7862 C 0 0 0 0 0 0 -1.1846 -3.3721 2.2837 C 0 0 0 0 0 0 -4.4754 -4.1112 0.8159 O 0 0 0 0 0 0 0.4678 0.1134 0.6875 C 0 0 0 0 0 0 -0.3479 1.2982 0.1275 C 0 0 2 0 0 0 -1.1807 1.5530 0.7854 H 0 0 0 0 0 0 -0.8910 1.0142 -1.2767 C 0 0 0 0 0 0 0.5067 2.4125 0.0049 O 0 0 0 0 0 0 1.4245 0.7893 5.3904 O 0 0 0 0 0 0 -5.3122 -4.3949 7.8416 H 0 0 0 0 0 0 -3.8440 -4.7726 8.7524 H 0 0 0 0 0 0 -4.8552 -3.4124 9.2391 H 0 0 0 0 0 0 -4.8184 -1.2735 7.9633 H 0 0 0 0 0 0 -3.5435 0.2140 6.4620 H 0 0 0 0 0 0 -1.1162 -3.1548 5.2267 H 0 0 0 0 0 0 -2.3839 -4.6154 6.7299 H 0 0 0 0 0 0 -2.3684 -0.1985 1.7991 H 0 0 0 0 0 0 -4.2903 -1.4545 0.9227 H 0 0 0 0 0 0 -2.2775 -5.1700 1.7850 H 0 0 0 0 0 0 -0.3333 -3.9200 2.6606 H 0 0 0 0 0 0 -5.1978 -3.5724 0.5327 H 0 0 0 0 0 0 0.0876 -0.8178 0.2668 H 0 0 0 0 0 0 1.5085 0.1665 0.3616 H 0 0 0 0 0 0 -0.0866 0.7828 -1.9759 H 0 0 0 0 0 0 -1.5811 0.1700 -1.2688 H 0 0 0 0 0 0 -1.4319 1.8764 -1.6686 H 0 0 0 0 0 0 0.8835 2.6031 0.8621 H 0 0 0 0 0 0 0.3416 -1.6126 4.9898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 48 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00778934 > 10_R_11_8_15_48 > 15_S_14_17_10_16 > 25_S_28_24_27_26 > 11.0789 > 7.7172e-05 > 1 > 10_R_11_8_15_48 > 15_S_14_17_10_16 > 25_S_28_24_27_26 > 10_R_11_8_15_48 > 15_S_14_17_10_16 > 25_S_28_24_27_26 > ZINC00778934-522 $$$$ ZINC00778934 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.3372 -5.1493 7.1886 C 0 0 0 0 0 0 -2.9263 -3.7499 6.7803 C 0 0 0 0 0 0 -3.9087 -2.7701 6.5321 C 0 0 0 0 0 0 -3.5287 -1.4698 6.1478 C 0 0 0 0 0 0 -2.1665 -1.1407 5.9943 C 0 0 0 0 0 0 -1.1851 -2.1199 6.2590 C 0 0 0 0 0 0 -1.5623 -3.4203 6.6465 C 0 0 0 0 0 0 -1.7831 0.2094 5.5644 C 0 0 0 0 0 0 -2.0737 1.1603 6.4688 O 0 0 0 0 0 0 -1.1304 0.4661 4.4064 C 0 0 0 0 0 0 -0.6593 1.7828 3.9866 C 0 0 0 0 0 0 0.1002 1.5983 2.6744 C 0 0 0 0 0 0 0.6494 2.4861 2.0186 O 0 0 0 0 0 0 0.0606 0.2874 2.3824 N 0 0 0 0 0 0 -0.7261 -0.5181 3.3208 C 0 0 2 0 0 0 -0.0701 -1.2721 3.7580 H 0 0 0 0 0 0 -1.9235 -1.1893 2.6508 C 0 0 0 0 0 0 -2.8331 -0.4447 1.8652 C 0 0 0 0 0 0 -3.9329 -1.0788 1.2557 C 0 0 0 0 0 0 -4.1350 -2.4614 1.4318 C 0 0 0 0 0 0 -3.2373 -3.2064 2.2172 C 0 0 0 0 0 0 -2.1357 -2.5739 2.8235 C 0 0 0 0 0 0 -5.1962 -3.0866 0.8485 O 0 0 0 0 0 0 0.7389 -0.3451 1.2472 C 0 0 0 0 0 0 0.2018 0.1484 -0.1124 C 0 0 2 0 0 0 -0.8530 0.4189 -0.0457 H 0 0 0 0 0 0 0.3737 -0.9001 -1.2161 C 0 0 0 0 0 0 0.9537 1.2723 -0.5129 O 0 0 0 0 0 0 -0.8305 2.8534 4.5763 O 0 0 0 0 0 0 -3.5425 -5.7536 6.3048 H 0 0 0 0 0 0 -2.5503 -5.6373 7.7644 H 0 0 0 0 0 0 -4.2368 -5.1243 7.8044 H 0 0 0 0 0 0 -4.9573 -3.0101 6.6336 H 0 0 0 0 0 0 -4.2864 -0.7238 5.9570 H 0 0 0 0 0 0 -0.1373 -1.8755 6.1695 H 0 0 0 0 0 0 -0.8011 -4.1615 6.8429 H 0 0 0 0 0 0 -2.6997 0.6176 1.7234 H 0 0 0 0 0 0 -4.6165 -0.4939 0.6580 H 0 0 0 0 0 0 -3.3968 -4.2656 2.3594 H 0 0 0 0 0 0 -1.4644 -3.1616 3.4328 H 0 0 0 0 0 0 -5.7546 -2.5100 0.3510 H 0 0 0 0 0 0 0.5827 -1.4224 1.3225 H 0 0 0 0 0 0 1.8182 -0.1997 1.3222 H 0 0 0 0 0 0 1.4192 -1.1868 -1.3352 H 0 0 0 0 0 0 -0.1982 -1.8016 -0.9944 H 0 0 0 0 0 0 0.0238 -0.5187 -2.1760 H 0 0 0 0 0 0 0.9277 1.9256 0.1836 H 0 0 0 0 0 0 -1.7751 1.9963 6.1271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00778934 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > 24.7026 > 7.89581e-05 > 1 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > 15_R_14_10_17_16 > 25_S_28_24_27_26 > ZINC00778934-523 $$$$ ZINC00778980 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.6956 8.2198 -6.3921 C 0 0 0 0 0 0 2.0034 7.9030 -5.0827 C 0 0 0 0 0 0 2.4990 8.4331 -3.8751 C 0 0 0 0 0 0 1.8523 8.1443 -2.6580 C 0 0 0 0 0 0 0.7054 7.3199 -2.6309 C 0 0 0 0 0 0 0.2074 6.7994 -3.8496 C 0 0 0 0 0 0 0.8531 7.0894 -5.0673 C 0 0 0 0 0 0 0.0658 7.0084 -1.3197 C 0 0 0 0 0 0 0.1727 7.7685 -0.3571 O 0 0 0 0 0 0 -0.6489 5.7205 -1.1994 C 0 0 0 0 0 0 -1.8942 5.5399 -0.7524 C 0 0 0 0 0 0 -2.1915 4.1305 -0.7432 C 0 0 0 0 0 0 -3.2729 3.6227 -0.4556 O 0 0 0 0 0 0 -1.0800 3.4818 -1.1519 N 0 0 0 0 0 0 -0.0051 4.4016 -1.5473 C 0 0 2 0 0 0 0.1173 4.3308 -2.6283 H 0 0 0 0 0 0 1.3418 4.1705 -0.8713 C 0 0 0 0 0 0 2.5288 4.2679 -1.6294 C 0 0 0 0 0 0 3.7798 4.0616 -1.0166 C 0 0 0 0 0 0 3.8507 3.7530 0.3552 C 0 0 0 0 0 0 2.6716 3.6625 1.1169 C 0 0 0 0 0 0 1.4218 3.8870 0.5091 C 0 0 0 0 0 0 2.7447 3.3470 2.4400 O 0 0 0 0 0 0 -0.9702 2.0413 -1.4019 C 0 0 0 0 0 0 -1.2581 1.1711 -0.1578 C 0 0 1 0 0 0 -2.1955 1.4585 0.3198 H 0 0 0 0 0 0 -1.3437 -0.3174 -0.5112 C 0 0 0 0 0 0 -0.2151 1.3163 0.7814 O 0 0 0 0 0 0 -2.7855 6.4608 -0.3580 O 0 0 0 0 0 0 2.5573 7.4136 -7.1130 H 0 0 0 0 0 0 2.2891 9.1368 -6.8194 H 0 0 0 0 0 0 3.7670 8.3564 -6.2425 H 0 0 0 0 0 0 3.3757 9.0653 -3.8748 H 0 0 0 0 0 0 2.2448 8.5546 -1.7372 H 0 0 0 0 0 0 -0.6840 6.1899 -3.8688 H 0 0 0 0 0 0 0.4574 6.6912 -5.9909 H 0 0 0 0 0 0 2.4896 4.5092 -2.6827 H 0 0 0 0 0 0 4.6872 4.1394 -1.5975 H 0 0 0 0 0 0 4.8095 3.5878 0.8251 H 0 0 0 0 0 0 0.5178 3.8277 1.0984 H 0 0 0 0 0 0 1.8965 3.2479 2.8465 H 0 0 0 0 0 0 0.0117 1.8060 -1.8146 H 0 0 0 0 0 0 -1.6917 1.7961 -2.1830 H 0 0 0 0 0 0 -1.5317 -0.9203 0.3783 H 0 0 0 0 0 0 -2.1617 -0.5053 -1.2075 H 0 0 0 0 0 0 -0.4250 -0.6802 -0.9731 H 0 0 0 0 0 0 0.6081 1.0747 0.3811 H 0 0 0 0 0 0 -3.5525 5.9807 -0.0707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00778980 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > 22.2204 > 0.000118872 > 1 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > ZINC00778980-524 $$$$ ZINC00778980 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0967 6.6799 -6.9818 C 0 0 0 0 0 0 0.3433 6.8934 -5.5026 C 0 0 0 0 0 0 1.6501 6.8053 -4.9822 C 0 0 0 0 0 0 1.8779 7.0090 -3.6075 C 0 0 0 0 0 0 0.7991 7.2820 -2.7393 C 0 0 0 0 0 0 -0.5033 7.4123 -3.2718 C 0 0 0 0 0 0 -0.7311 7.2060 -4.6458 C 0 0 0 0 0 0 1.0702 7.4867 -1.2909 C 0 0 0 0 0 0 1.7097 8.4506 -0.8758 O 0 0 0 0 0 0 0.6909 6.3679 -0.3044 C 0 0 1 0 0 0 -0.8124 6.1825 -0.2727 C 0 0 0 0 0 0 -1.1517 4.8935 -1.0123 C 0 0 0 0 0 0 -2.2740 4.5559 -1.3887 O 0 0 0 0 0 0 0.0113 4.2674 -1.2557 N 0 0 0 0 0 0 1.1935 4.9691 -0.7326 C 0 0 2 0 0 0 1.9192 5.0454 -1.5442 H 0 0 0 0 0 0 1.8947 4.2726 0.4309 C 0 0 0 0 0 0 3.2510 4.5716 0.6854 C 0 0 0 0 0 0 3.9276 3.9561 1.7562 C 0 0 0 0 0 0 3.2544 3.0329 2.5779 C 0 0 0 0 0 0 1.9027 2.7319 2.3332 C 0 0 0 0 0 0 1.2199 3.3627 1.2759 C 0 0 0 0 0 0 1.2603 1.8216 3.1167 O 0 0 0 0 0 0 0.1704 3.1130 -2.1480 C 0 0 0 0 0 0 -0.6123 1.8582 -1.6967 C 0 0 1 0 0 0 -1.6189 2.1094 -1.3607 H 0 0 0 0 0 0 -0.7318 0.8251 -2.8221 C 0 0 0 0 0 0 0.0734 1.2305 -0.6350 O 0 0 0 0 0 0 -1.6140 6.9600 0.2485 O 0 0 0 0 0 0 0.8371 6.0027 -7.4085 H 0 0 0 0 0 0 -0.8905 6.2498 -7.1537 H 0 0 0 0 0 0 0.1541 7.6303 -7.5130 H 0 0 0 0 0 0 2.4834 6.5909 -5.6365 H 0 0 0 0 0 0 2.8862 6.9531 -3.2208 H 0 0 0 0 0 0 -1.3385 7.6749 -2.6367 H 0 0 0 0 0 0 -1.7335 7.2995 -5.0399 H 0 0 0 0 0 0 3.7826 5.2782 0.0634 H 0 0 0 0 0 0 4.9651 4.1882 1.9482 H 0 0 0 0 0 0 3.7742 2.5529 3.3945 H 0 0 0 0 0 0 0.1783 3.1294 1.1113 H 0 0 0 0 0 0 0.4167 1.5664 2.7728 H 0 0 0 0 0 0 1.2266 2.8773 -2.2843 H 0 0 0 0 0 0 -0.1933 3.4257 -3.1288 H 0 0 0 0 0 0 -1.2636 -0.0648 -2.4825 H 0 0 0 0 0 0 -1.2923 1.2328 -3.6643 H 0 0 0 0 0 0 0.2437 0.5114 -3.1947 H 0 0 0 0 0 0 0.9171 0.9271 -0.9371 H 0 0 0 0 0 0 1.0467 6.6356 0.6904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 48 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00778980 > 10_S_11_8_15_48 > 15_S_14_17_10_16 > 25_R_28_24_27_26 > 13.2037 > 6.08905e-05 > 1 > 10_S_11_8_15_48 > 15_S_14_17_10_16 > 25_R_28_24_27_26 > 10_S_11_8_15_48 > 15_S_14_17_10_16 > 25_R_28_24_27_26 > ZINC00778980-525 $$$$ ZINC00778980 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.5555 7.8463 -5.5877 C 0 0 0 0 0 0 2.4715 7.6376 -4.5508 C 0 0 0 0 0 0 2.6695 8.0733 -3.2249 C 0 0 0 0 0 0 1.6633 7.8782 -2.2592 C 0 0 0 0 0 0 0.4582 7.2341 -2.6053 C 0 0 0 0 0 0 0.2573 6.8122 -3.9370 C 0 0 0 0 0 0 1.2607 7.0092 -4.9056 C 0 0 0 0 0 0 -0.5756 7.0153 -1.5872 C 0 0 0 0 0 0 -1.1506 8.1530 -1.1612 O 0 0 0 0 0 0 -0.9738 5.7879 -1.1763 C 0 0 0 0 0 0 -2.0691 5.5377 -0.2452 C 0 0 0 0 0 0 -2.2685 4.0265 -0.1679 C 0 0 0 0 0 0 -3.1766 3.4515 0.4338 O 0 0 0 0 0 0 -1.3086 3.4653 -0.9249 N 0 0 0 0 0 0 -0.4315 4.4321 -1.5994 C 0 0 2 0 0 0 -0.5772 4.3252 -2.6752 H 0 0 0 0 0 0 1.0460 4.2491 -1.2593 C 0 0 0 0 0 0 2.0039 4.2031 -2.2955 C 0 0 0 0 0 0 3.3707 4.0499 -1.9945 C 0 0 0 0 0 0 3.7882 3.9288 -0.6560 C 0 0 0 0 0 0 2.8395 3.9677 0.3815 C 0 0 0 0 0 0 1.4746 4.1425 0.0824 C 0 0 0 0 0 0 3.2476 3.8236 1.6732 O 0 0 0 0 0 0 -1.1847 2.0303 -1.2078 C 0 0 0 0 0 0 -1.0234 1.1573 0.0575 C 0 0 1 0 0 0 -1.8394 1.3293 0.7606 H 0 0 0 0 0 0 -0.9981 -0.3372 -0.2786 C 0 0 0 0 0 0 0.1919 1.4667 0.7046 O 0 0 0 0 0 0 -2.7362 6.3851 0.3560 O 0 0 0 0 0 0 4.2591 7.0138 -5.5691 H 0 0 0 0 0 0 3.1311 7.9167 -6.5896 H 0 0 0 0 0 0 4.1067 8.7666 -5.3919 H 0 0 0 0 0 0 3.5919 8.5588 -2.9407 H 0 0 0 0 0 0 1.8209 8.2130 -1.2441 H 0 0 0 0 0 0 -0.6710 6.3396 -4.2210 H 0 0 0 0 0 0 1.0950 6.6799 -5.9212 H 0 0 0 0 0 0 1.7013 4.3040 -3.3281 H 0 0 0 0 0 0 4.1008 4.0277 -2.7902 H 0 0 0 0 0 0 4.8361 3.8041 -0.4240 H 0 0 0 0 0 0 0.7503 4.1721 0.8835 H 0 0 0 0 0 0 2.5329 3.7236 2.2841 H 0 0 0 0 0 0 -0.3555 1.8562 -1.8948 H 0 0 0 0 0 0 -2.0860 1.7227 -1.7406 H 0 0 0 0 0 0 -0.8754 -0.9385 0.6233 H 0 0 0 0 0 0 -1.9326 -0.6460 -0.7483 H 0 0 0 0 0 0 -0.1851 -0.5878 -0.9606 H 0 0 0 0 0 0 0.9140 1.3302 0.1076 H 0 0 0 0 0 0 -1.8188 7.9257 -0.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 48 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00778980 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > 26.921 > 0.000109055 > 1 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > 15_R_14_10_17_16 > 25_R_28_24_27_26 > ZINC00778980-526 $$$$ ZINC00784478 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1077 7.8468 11.6308 C 0 0 0 0 0 0 -3.1025 7.3628 10.5961 C 0 0 0 0 0 0 -4.4696 7.2682 10.9177 C 0 0 0 0 0 0 -5.3904 6.8205 9.9527 C 0 0 0 0 0 0 -4.9575 6.4628 8.6577 C 0 0 0 0 0 0 -3.5782 6.5478 8.3301 C 0 0 0 0 0 0 -2.6655 7.0065 9.3046 C 0 0 0 0 0 0 -3.0545 6.1995 7.0050 C 0 0 0 0 0 0 -2.2414 6.9658 6.2050 C 0 0 0 0 0 0 -1.8216 6.1698 4.7138 S 0 0 0 0 0 0 -2.7780 4.7910 5.2369 C 0 0 0 0 0 0 -3.3337 4.9506 6.4333 N 0 0 0 0 0 0 -2.9204 3.6264 4.5021 N 0 0 0 0 0 0 -2.3860 3.1848 3.3531 C 0 0 0 0 0 0 -1.8134 1.8959 3.3080 C 0 0 0 0 0 0 -1.2577 1.4107 2.1072 C 0 0 0 0 0 0 -1.2794 2.2159 0.9532 C 0 0 0 0 0 0 -1.8608 3.4977 0.9845 C 0 0 0 0 0 0 -2.4157 3.9806 2.1864 C 0 0 0 0 0 0 -0.5885 1.5779 -0.5708 S 0 0 0 0 0 0 0.8191 1.2196 -0.3583 O 0 0 0 0 0 0 -0.9984 2.4522 -1.6772 O 0 0 0 0 0 0 -1.4352 0.1207 -0.7862 N 0 0 0 0 0 0 -5.9927 6.0069 7.6429 C 0 0 0 0 0 0 -1.9914 8.9287 11.5637 H 0 0 0 0 0 0 -2.4420 7.5987 12.6386 H 0 0 0 0 0 0 -1.1317 7.3851 11.4784 H 0 0 0 0 0 0 -4.8193 7.5393 11.9036 H 0 0 0 0 0 0 -6.4369 6.7563 10.2134 H 0 0 0 0 0 0 -1.6163 7.0733 9.0561 H 0 0 0 0 0 0 -1.8707 7.9574 6.4096 H 0 0 0 0 0 0 -3.3193 2.9050 5.0832 H 0 0 0 0 0 0 -1.7864 1.2742 4.1914 H 0 0 0 0 0 0 -0.8107 0.4283 2.0602 H 0 0 0 0 0 0 -1.8794 4.1026 0.0897 H 0 0 0 0 0 0 -2.8688 4.9613 2.2036 H 0 0 0 0 0 0 -0.9372 -0.4315 -1.4808 H 0 0 0 0 0 0 -2.3750 0.3378 -1.1097 H 0 0 0 0 0 0 -5.9294 4.9280 7.4997 H 0 0 0 0 0 0 -7.0045 6.2458 7.9702 H 0 0 0 0 0 0 -5.8326 6.4922 6.6797 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00784478 > -32.9173 > 8.87063e-05 > 1 > ZINC00784478-527 $$$$ ZINC00784480 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.7283 5.2669 11.1099 C 0 0 0 0 0 0 -4.8594 6.2014 10.2903 C 0 0 0 0 0 0 -4.1931 5.7146 9.1462 C 0 0 0 0 0 0 -3.3778 6.5628 8.3650 C 0 0 0 0 0 0 -3.2413 7.9124 8.7544 C 0 0 0 0 0 0 -3.9047 8.4045 9.8951 C 0 0 0 0 0 0 -4.7223 7.5524 10.6770 C 0 0 0 0 0 0 -5.4017 7.9613 11.8053 O 0 0 0 0 0 0 -5.2829 9.3171 12.2093 C 0 0 0 0 0 0 -2.6766 6.0538 7.1757 C 0 0 0 0 0 0 -1.6669 6.6569 6.4606 C 0 0 0 0 0 0 -1.1269 5.6996 5.1089 S 0 0 0 0 0 0 -2.3025 4.4783 5.5663 C 0 0 0 0 0 0 -3.0221 4.8067 6.6339 N 0 0 0 0 0 0 -2.4987 3.2967 4.8720 N 0 0 0 0 0 0 -1.9930 2.7960 3.7343 C 0 0 0 0 0 0 -0.5975 2.7448 3.5218 C 0 0 0 0 0 0 -0.0830 2.2051 2.3263 C 0 0 0 0 0 0 -0.9665 1.7153 1.3465 C 0 0 0 0 0 0 -2.3584 1.7491 1.5554 C 0 0 0 0 0 0 -2.8707 2.2892 2.7523 C 0 0 0 0 0 0 -0.3010 1.0112 -0.1598 S 0 0 0 0 0 0 0.4812 2.0288 -0.8722 O 0 0 0 0 0 0 -1.3623 0.2509 -0.8323 O 0 0 0 0 0 0 0.8070 -0.1402 0.4179 N 0 0 0 0 0 0 -6.7533 5.6371 11.1391 H 0 0 0 0 0 0 -5.7410 4.2592 10.6947 H 0 0 0 0 0 0 -5.3566 5.2100 12.1332 H 0 0 0 0 0 0 -4.3065 4.6775 8.8658 H 0 0 0 0 0 0 -2.6303 8.5879 8.1762 H 0 0 0 0 0 0 -3.7694 9.4444 10.1482 H 0 0 0 0 0 0 -5.6575 9.9959 11.4419 H 0 0 0 0 0 0 -5.8773 9.4772 13.1087 H 0 0 0 0 0 0 -4.2497 9.5730 12.4475 H 0 0 0 0 0 0 -1.2012 7.6103 6.6483 H 0 0 0 0 0 0 -3.3522 2.8568 5.1802 H 0 0 0 0 0 0 0.0855 3.1117 4.2741 H 0 0 0 0 0 0 0.9821 2.1623 2.1512 H 0 0 0 0 0 0 -3.0247 1.3642 0.7972 H 0 0 0 0 0 0 -3.9403 2.3182 2.9028 H 0 0 0 0 0 0 1.4132 -0.4075 -0.3545 H 0 0 0 0 0 0 0.2881 -0.9456 0.7601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00784480 > -38.4993 > 8.68798e-05 > 1 > ZINC00784480-528 $$$$ ZINC00784486 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.2445 3.3821 -1.7996 C 0 0 0 0 0 0 3.0232 1.8749 -1.7341 C 0 0 0 0 0 0 3.6260 1.1550 -2.5284 O 0 0 0 0 0 0 2.0821 1.3541 -0.7040 C 0 0 0 0 0 0 1.4227 2.2089 0.2117 C 0 0 0 0 0 0 0.5443 1.6752 1.1744 C 0 0 0 0 0 0 0.3141 0.2884 1.2294 C 0 0 0 0 0 0 0.9567 -0.5727 0.3169 C 0 0 0 0 0 0 1.8429 -0.0373 -0.6383 C 0 0 0 0 0 0 0.7596 -1.9006 0.3601 N 0 0 0 0 0 0 -0.3701 -2.6991 0.3998 C 0 0 0 0 0 0 -0.3115 -4.0256 0.3335 N 0 0 0 0 0 0 -1.5717 -4.6408 0.3682 C 0 0 0 0 0 0 -2.5874 -3.7160 0.4537 C 0 0 0 0 0 0 -2.0081 -2.0733 0.4909 S 0 0 0 0 0 0 -1.6766 -6.1070 0.3105 C 0 0 0 0 0 0 -2.9368 -6.7292 0.1422 C 0 0 0 0 0 0 -3.0451 -8.1334 0.0914 C 0 0 0 0 0 0 -1.8882 -8.9210 0.2103 C 0 0 0 0 0 0 -0.6313 -8.3215 0.3778 C 0 0 0 0 0 0 -0.5226 -6.9187 0.4287 C 0 0 0 0 0 0 0.4641 -9.1315 0.4886 O 0 0 0 0 0 0 -1.9368 -10.2770 0.1684 O 0 0 0 0 0 0 2.3037 3.8959 -1.9943 H 0 0 0 0 0 0 3.6640 3.7453 -0.8620 H 0 0 0 0 0 0 3.9400 3.6232 -2.6033 H 0 0 0 0 0 0 1.5797 3.2775 0.1956 H 0 0 0 0 0 0 0.0475 2.3291 1.8763 H 0 0 0 0 0 0 -0.3524 -0.1090 1.9810 H 0 0 0 0 0 0 2.3412 -0.6954 -1.3371 H 0 0 0 0 0 0 1.5634 -2.4408 0.0804 H 0 0 0 0 0 0 -3.6487 -3.8978 0.4991 H 0 0 0 0 0 0 -3.8335 -6.1370 0.0447 H 0 0 0 0 0 0 -4.0079 -8.6053 -0.0389 H 0 0 0 0 0 0 0.4450 -6.4582 0.5605 H 0 0 0 0 0 0 1.2693 -8.6463 0.5899 H 0 0 0 0 0 0 -1.0354 -10.5620 0.2685 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 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 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00784486 > -35.9463 > 0.000130789 > 1 > ZINC00784486-529 $$$$ ZINC00790039 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.9180 -8.5241 1.2580 C 0 0 0 0 0 0 2.2307 -7.0433 1.0932 C 0 0 0 0 0 0 3.3777 -6.6488 1.2842 O 0 0 0 0 0 0 1.1949 -6.2658 0.7394 N 0 0 0 0 0 0 1.1242 -4.8662 0.4985 C 0 0 0 0 0 0 2.2073 -3.9697 0.6594 C 0 0 0 0 0 0 2.0480 -2.5878 0.3979 C 0 0 0 0 0 0 0.7914 -2.1073 -0.0252 C 0 0 0 0 0 0 -0.2930 -3.0023 -0.1839 C 0 0 0 0 0 0 -0.1335 -4.3844 0.0778 C 0 0 0 0 0 0 -1.1465 -5.3159 -0.0531 O 0 0 0 0 0 0 -2.4275 -4.8643 -0.4719 C 0 0 0 0 0 0 0.7225 -0.7086 -0.2637 N 0 0 0 0 0 0 -0.2849 0.0601 -0.7048 C 0 0 0 0 0 0 -1.4356 -0.3235 -0.9031 O 0 0 0 0 0 0 0.0634 1.5125 -0.8635 C 0 0 0 0 0 0 1.3434 1.9140 -1.3121 C 0 0 0 0 0 0 1.6420 3.2804 -1.4712 C 0 0 0 0 0 0 0.6629 4.2536 -1.1929 C 0 0 0 0 0 0 -0.6283 3.8736 -0.7590 C 0 0 0 0 0 0 -0.9155 2.4976 -0.6029 C 0 0 0 0 0 0 -1.6574 4.8957 -0.4749 N 0 3 0 0 0 0 -1.3648 6.0749 -0.6482 O 0 0 0 0 0 0 -2.7546 4.5199 -0.0752 O 0 5 0 0 0 0 3.0597 -1.6550 0.5291 O 0 0 0 0 0 0 4.3372 -2.1049 0.9608 C 0 0 0 0 0 0 1.5515 -8.9447 0.3217 H 0 0 0 0 0 0 2.8153 -9.0718 1.5480 H 0 0 0 0 0 0 1.1648 -8.6728 2.0316 H 0 0 0 0 0 0 0.3110 -6.7342 0.6028 H 0 0 0 0 0 0 3.1630 -4.3410 0.9856 H 0 0 0 0 0 0 -1.2502 -2.6302 -0.5056 H 0 0 0 0 0 0 -3.1096 -5.7127 -0.5237 H 0 0 0 0 0 0 -2.8489 -4.1469 0.2338 H 0 0 0 0 0 0 -2.3877 -4.4140 -1.4649 H 0 0 0 0 0 0 1.5900 -0.2266 -0.0829 H 0 0 0 0 0 0 2.1019 1.1813 -1.5508 H 0 0 0 0 0 0 2.6211 3.5843 -1.8138 H 0 0 0 0 0 0 0.9032 5.2996 -1.3206 H 0 0 0 0 0 0 -1.9008 2.1904 -0.2785 H 0 0 0 0 0 0 4.7652 -2.8242 0.2610 H 0 0 0 0 0 0 5.0186 -1.2561 1.0164 H 0 0 0 0 0 0 4.2886 -2.5526 1.9545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00790039 > -3.36851 > 9.22391e-05 > 1 > ZINC00790039-530 $$$$ ZINC00795157 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.0461 7.9061 -2.7162 C 0 0 0 0 0 0 -0.3837 6.5429 -2.5089 O 0 0 0 0 0 0 0.1301 5.8991 -1.4031 C 0 0 0 0 0 0 -0.2663 4.5614 -1.2093 C 0 0 0 0 0 0 0.2052 3.8146 -0.1047 C 0 0 0 0 0 0 1.1004 4.4224 0.7983 C 0 0 0 0 0 0 1.5124 5.7581 0.6303 C 0 0 0 0 0 0 1.0207 6.4952 -0.4755 C 0 0 0 0 0 0 2.3848 6.2583 1.5735 O 0 0 0 0 0 0 2.8002 7.6113 1.4573 C 0 0 0 0 0 0 -0.1397 2.4554 0.1334 N 0 0 0 0 0 0 -1.2088 1.7629 -0.2957 C 0 0 0 0 0 0 -2.1072 2.2220 -0.9951 O 0 0 0 0 0 0 -1.2710 0.3027 0.1416 C 0 0 0 0 0 0 -1.7965 0.1509 1.5865 C 0 0 1 0 0 0 -2.4556 0.9904 1.8180 H 0 0 0 0 0 0 -2.6722 -1.1053 1.7067 C 0 0 0 0 0 0 -3.8390 -1.0692 1.3322 O 0 0 0 0 0 0 -2.1615 -2.2500 2.1824 N 0 0 0 0 0 0 -0.8402 -2.4960 2.6351 C 0 0 0 0 0 0 -0.4314 -3.8361 2.8016 C 0 0 0 0 0 0 0.8651 -4.1311 3.2675 C 0 0 0 0 0 0 1.7583 -3.0879 3.5790 C 0 0 0 0 0 0 1.3543 -1.7479 3.4252 C 0 0 0 0 0 0 0.0611 -1.4530 2.9535 C 0 0 0 0 0 0 -0.4325 0.2250 2.7889 S 0 0 0 0 0 0 1.0267 8.0323 -2.8676 H 0 0 0 0 0 0 -0.5495 8.2680 -3.6127 H 0 0 0 0 0 0 -0.3713 8.5290 -1.8819 H 0 0 0 0 0 0 -0.9361 4.1228 -1.9340 H 0 0 0 0 0 0 1.4792 3.8686 1.6448 H 0 0 0 0 0 0 1.3306 7.5168 -0.6160 H 0 0 0 0 0 0 3.4699 7.8538 2.2824 H 0 0 0 0 0 0 3.3467 7.7821 0.5289 H 0 0 0 0 0 0 1.9519 8.2951 1.5102 H 0 0 0 0 0 0 0.4505 1.9625 0.7864 H 0 0 0 0 0 0 -1.9283 -0.2085 -0.5651 H 0 0 0 0 0 0 -0.2935 -0.1657 0.0267 H 0 0 0 0 0 0 -2.8003 -3.0282 2.1735 H 0 0 0 0 0 0 -1.1057 -4.6485 2.5717 H 0 0 0 0 0 0 1.1736 -5.1598 3.3900 H 0 0 0 0 0 0 2.7511 -3.3144 3.9410 H 0 0 0 0 0 0 2.0350 -0.9465 3.6728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 26 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 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 M END > ZINC00795157 > 15_S_26_17_14_16 > 9.99359 > 0.000166274 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00795157-531 $$$$ ZINC00797907 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0626 3.7745 -5.7692 C 0 0 0 0 0 0 -1.6720 4.6077 -4.6883 O 0 0 0 0 0 0 -0.3532 4.5920 -4.2813 C 0 0 0 0 0 0 0.6436 3.8220 -4.9315 C 0 0 0 0 0 0 1.9673 3.8141 -4.4590 C 0 0 0 0 0 0 2.3119 4.5627 -3.3225 C 0 0 0 0 0 0 1.3358 5.3300 -2.6523 C 0 0 0 0 0 0 0.0094 5.3704 -3.1488 C 0 0 0 0 0 0 -0.9022 6.1562 -2.4803 O 0 0 0 0 0 0 -1.6498 7.0662 -3.2776 C 0 0 0 0 0 0 1.7247 6.1242 -1.4049 C 0 0 1 0 0 0 0.8239 6.4238 -0.8715 H 0 0 0 0 0 0 2.5952 5.3338 -0.4603 C 0 0 0 0 0 0 2.4872 4.0287 0.1262 C 0 0 0 0 0 0 3.5426 3.7521 0.9049 N 0 0 0 0 0 0 4.3313 4.8468 0.8571 N 0 0 0 0 0 0 5.2047 4.9235 1.3593 H 0 0 0 0 0 0 3.7675 5.7879 0.0470 C 0 0 0 0 0 0 4.2848 7.0058 -0.2440 O 0 0 0 0 0 0 3.6264 7.7986 -1.1609 C 0 0 0 0 0 0 2.4520 7.4273 -1.7396 C 0 0 0 0 0 0 1.7965 8.2747 -2.6860 C 0 0 0 0 0 0 1.2986 9.0056 -3.4359 N 0 0 0 0 0 0 4.3093 8.9777 -1.4062 N 0 0 0 0 0 0 1.4291 3.0184 -0.0252 C 0 0 0 0 0 0 1.7467 1.6416 0.0149 C 0 0 0 0 0 0 0.7438 0.6663 -0.1525 C 0 0 0 0 0 0 -0.5912 1.0592 -0.3637 C 0 0 0 0 0 0 -0.9206 2.4269 -0.4013 C 0 0 0 0 0 0 0.0839 3.3990 -0.2283 C 0 0 0 0 0 0 -1.8699 2.7228 -5.5529 H 0 0 0 0 0 0 -3.1339 3.8843 -5.9371 H 0 0 0 0 0 0 -1.5548 4.0553 -6.6928 H 0 0 0 0 0 0 0.4189 3.2195 -5.7973 H 0 0 0 0 0 0 2.7170 3.2208 -4.9620 H 0 0 0 0 0 0 3.3293 4.5353 -2.9590 H 0 0 0 0 0 0 -1.8452 7.9709 -2.7023 H 0 0 0 0 0 0 -1.1204 7.3622 -4.1851 H 0 0 0 0 0 0 -2.6139 6.6397 -3.5544 H 0 0 0 0 0 0 5.1806 9.1874 -0.9385 H 0 0 0 0 0 0 3.9839 9.6834 -2.0557 H 0 0 0 0 0 0 2.7704 1.3334 0.1718 H 0 0 0 0 0 0 1.0013 -0.3822 -0.1209 H 0 0 0 0 0 0 -1.3613 0.3132 -0.4956 H 0 0 0 0 0 0 -1.9434 2.7343 -0.5645 H 0 0 0 0 0 0 -0.1899 4.4421 -0.2559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00797907 > 11_R_13_21_7_12 > 57.7976 > 7.99895e-05 > 1 > 11_R_13_21_7_12 > 11_R_13_21_7_12 > ZINC00797907-532 $$$$ ZINC00797907 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0314 3.7796 -5.8203 C 0 0 0 0 0 0 -1.6661 4.5662 -4.6965 O 0 0 0 0 0 0 -0.3460 4.5737 -4.2935 C 0 0 0 0 0 0 0.6671 3.8346 -4.9544 C 0 0 0 0 0 0 1.9915 3.8525 -4.4838 C 0 0 0 0 0 0 2.3205 4.5967 -3.3395 C 0 0 0 0 0 0 1.3279 5.3337 -2.6597 C 0 0 0 0 0 0 -0.0002 5.3454 -3.1521 C 0 0 0 0 0 0 -0.9337 6.0979 -2.4773 O 0 0 0 0 0 0 -1.6545 7.0386 -3.2636 C 0 0 0 0 0 0 1.7060 6.1265 -1.4086 C 0 0 1 0 0 0 0.8007 6.4542 -0.8997 H 0 0 0 0 0 0 2.5224 5.3109 -0.4433 C 0 0 0 0 0 0 2.3883 4.0668 0.1133 C 0 0 0 0 0 0 3.4883 3.8969 0.9315 N 0 0 0 0 0 0 4.3262 4.9566 0.9330 N 0 0 0 0 0 0 3.6633 3.0799 1.5002 H 0 0 0 0 0 0 3.7306 5.7955 0.1043 C 0 0 0 0 0 0 4.2874 7.0148 -0.1730 O 0 0 0 0 0 0 3.6435 7.7824 -1.1244 C 0 0 0 0 0 0 2.4784 7.4110 -1.7294 C 0 0 0 0 0 0 1.8632 8.2536 -2.7066 C 0 0 0 0 0 0 1.3882 8.9744 -3.4810 N 0 0 0 0 0 0 4.3359 8.9553 -1.3803 N 0 0 0 0 0 0 1.3672 3.0305 -0.0234 C 0 0 0 0 0 0 1.7167 1.6618 0.0282 C 0 0 0 0 0 0 0.7335 0.6620 -0.1097 C 0 0 0 0 0 0 -0.6136 1.0209 -0.3021 C 0 0 0 0 0 0 -0.9741 2.3800 -0.3550 C 0 0 0 0 0 0 0.0112 3.3760 -0.2128 C 0 0 0 0 0 0 -1.8256 2.7218 -5.6510 H 0 0 0 0 0 0 -3.1022 3.8818 -5.9961 H 0 0 0 0 0 0 -1.5170 4.1107 -6.7233 H 0 0 0 0 0 0 0.4547 3.2380 -5.8274 H 0 0 0 0 0 0 2.7549 3.2850 -4.9960 H 0 0 0 0 0 0 3.3390 4.5935 -2.9773 H 0 0 0 0 0 0 -1.8759 7.9178 -2.6590 H 0 0 0 0 0 0 -1.0923 7.3736 -4.1373 H 0 0 0 0 0 0 -2.6052 6.6215 -3.5956 H 0 0 0 0 0 0 5.2004 9.1598 -0.8964 H 0 0 0 0 0 0 4.0365 9.6492 -2.0536 H 0 0 0 0 0 0 2.7480 1.3684 0.1557 H 0 0 0 0 0 0 1.0138 -0.3809 -0.0754 H 0 0 0 0 0 0 -1.3690 0.2562 -0.4134 H 0 0 0 0 0 0 -2.0056 2.6630 -0.5089 H 0 0 0 0 0 0 -0.2829 4.4140 -0.2566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00797907 > 11_R_13_21_7_12 > 58.304 > 0.000111344 > 1 > 11_R_13_21_7_12 > 11_R_13_21_7_12 > ZINC00797907-533 $$$$ ZINC00798337 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.9567 -5.9925 -1.2810 C 0 0 0 0 0 0 -7.8298 -5.8348 -0.2731 C 0 0 0 0 0 0 -7.7088 -6.6573 0.7865 C 0 0 0 0 0 0 -6.6194 -6.5222 1.7805 C 0 0 0 0 0 0 -6.5184 -7.2777 2.7436 O 0 0 0 0 0 0 -5.7300 -5.5058 1.5645 O 0 0 0 0 0 0 -5.8175 -4.6423 0.4937 C 0 0 0 0 0 0 -6.8490 -4.7550 -0.4642 C 0 0 0 0 0 0 -6.8960 -3.8460 -1.5435 C 0 0 0 0 0 0 -5.9241 -2.8342 -1.6669 C 0 0 0 0 0 0 -4.8871 -2.7161 -0.7094 C 0 0 0 0 0 0 -4.8486 -3.6277 0.3638 C 0 0 0 0 0 0 -3.8971 -1.7593 -0.7514 O 0 0 0 0 0 0 -3.9112 -0.8214 -1.8288 C 0 0 0 0 0 0 -2.7345 0.1475 -1.6897 C 0 0 0 0 0 0 -2.6307 1.0837 -2.4787 O 0 0 0 0 0 0 -1.8882 -0.0979 -0.6753 N 0 0 0 0 0 0 -0.7189 0.6032 -0.2783 C 0 0 0 0 0 0 -0.2764 0.4237 1.0481 C 0 0 0 0 0 0 0.8847 1.0729 1.5053 C 0 0 0 0 0 0 1.6206 1.9006 0.6368 C 0 0 0 0 0 0 1.2012 2.0828 -0.7025 C 0 0 0 0 0 0 0.0325 1.4256 -1.1515 C 0 0 0 0 0 0 1.9653 2.9365 -1.6567 C 0 0 0 0 0 0 1.6850 3.0480 -2.8485 O 0 0 0 0 0 0 3.1602 3.7132 -1.1143 C 0 0 0 0 0 0 -9.5689 -5.0907 -1.3155 H 0 0 0 0 0 0 -8.5559 -6.1810 -2.2775 H 0 0 0 0 0 0 -9.6087 -6.8273 -1.0215 H 0 0 0 0 0 0 -8.4165 -7.4566 0.9472 H 0 0 0 0 0 0 -7.6746 -3.9119 -2.2884 H 0 0 0 0 0 0 -5.9999 -2.1618 -2.5082 H 0 0 0 0 0 0 -4.0637 -3.5498 1.1014 H 0 0 0 0 0 0 -4.8370 -0.2440 -1.8253 H 0 0 0 0 0 0 -3.8242 -1.3334 -2.7882 H 0 0 0 0 0 0 -2.1816 -0.8681 -0.0920 H 0 0 0 0 0 0 -0.8278 -0.2076 1.7298 H 0 0 0 0 0 0 1.2124 0.9340 2.5255 H 0 0 0 0 0 0 2.5095 2.3821 1.0168 H 0 0 0 0 0 0 -0.2729 1.5588 -2.1801 H 0 0 0 0 0 0 3.9330 3.0276 -0.7687 H 0 0 0 0 0 0 3.5836 4.3415 -1.8977 H 0 0 0 0 0 0 2.8535 4.3544 -0.2887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00798337 > 14.873 > 0.000119528 > 1 > ZINC00798337-534 $$$$ ZINC00798419 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.1029 6.6571 -1.8635 C 0 0 0 0 0 0 -2.4652 5.5209 -2.6830 C 0 0 1 0 0 0 -3.2313 5.1742 -3.3772 H 0 0 0 0 0 0 -1.2645 6.0132 -3.5102 C 0 0 0 0 0 0 -0.6886 7.0547 -3.1969 O 0 0 0 0 0 0 -0.9235 5.2408 -4.5553 N 0 0 0 0 0 0 0.1132 5.3879 -5.5154 C 0 0 0 0 0 0 0.3598 4.2834 -6.3590 C 0 0 0 0 0 0 1.3622 4.3445 -7.3460 C 0 0 0 0 0 0 2.1265 5.5157 -7.5021 C 0 0 0 0 0 0 1.8835 6.6256 -6.6715 C 0 0 0 0 0 0 0.8808 6.5662 -5.6839 C 0 0 0 0 0 0 -2.0220 4.1387 -1.5798 S 0 0 0 0 0 0 -2.0556 2.6711 -2.6831 C 0 0 0 0 0 0 -2.3630 2.7578 -3.9444 N 0 0 0 0 0 0 -2.3488 1.6229 -4.7558 C 0 0 0 0 0 0 -2.6395 1.6852 -5.9477 O 0 0 0 0 0 0 -1.9501 0.3609 -4.1367 C 0 0 0 0 0 0 -1.6386 0.3011 -2.8262 C 0 0 0 0 0 0 -1.7093 1.4593 -2.0419 N 0 0 0 0 0 0 -1.3835 1.3776 -0.6122 C 0 0 0 0 0 0 0.0912 1.5972 -0.3334 C 0 0 0 0 0 0 0.5698 2.4904 0.5455 C 0 0 0 0 0 0 -1.2530 -0.9292 -2.3191 N 0 0 0 0 0 0 -3.3689 7.5019 -2.5001 H 0 0 0 0 0 0 -4.0110 6.3188 -1.3653 H 0 0 0 0 0 0 -2.4184 7.0237 -1.0974 H 0 0 0 0 0 0 -1.4607 4.3823 -4.6192 H 0 0 0 0 0 0 -0.2187 3.3766 -6.2552 H 0 0 0 0 0 0 1.5432 3.4920 -7.9842 H 0 0 0 0 0 0 2.8959 5.5645 -8.2593 H 0 0 0 0 0 0 2.4650 7.5281 -6.7907 H 0 0 0 0 0 0 0.7190 7.4411 -5.0730 H 0 0 0 0 0 0 -1.9045 -0.5202 -4.7599 H 0 0 0 0 0 0 -1.6562 0.3953 -0.2289 H 0 0 0 0 0 0 -1.9891 2.0604 -0.0172 H 0 0 0 0 0 0 0.7817 0.9808 -0.8916 H 0 0 0 0 0 0 -0.0911 3.1251 1.1182 H 0 0 0 0 0 0 1.6328 2.6033 0.7024 H 0 0 0 0 0 0 -0.9756 -1.0455 -1.3552 H 0 0 0 0 0 0 -1.1959 -1.7580 -2.8936 H 0 0 0 0 0 0 1 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 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00798419 > 2_S_13_4_1_3 > 7.42339 > 8.33213e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC00798419-535 $$$$ ZINC00798420 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.8679 1.0119 -3.7442 C 0 0 0 0 0 0 6.6786 0.3144 -2.3853 C 0 0 2 0 0 0 6.6530 -0.7565 -2.5890 H 0 0 0 0 0 0 5.3459 0.7037 -1.7218 C 0 0 0 0 0 0 4.7840 1.7507 -2.0418 O 0 0 0 0 0 0 4.8773 -0.1614 -0.8068 N 0 0 0 0 0 0 3.6979 -0.1211 -0.0158 C 0 0 0 0 0 0 2.6246 0.7771 -0.2330 C 0 0 0 0 0 0 1.4868 0.7382 0.5965 C 0 0 0 0 0 0 1.4057 -0.1977 1.6446 C 0 0 0 0 0 0 2.4645 -1.0990 1.8611 C 0 0 0 0 0 0 3.6028 -1.0612 1.0330 C 0 0 0 0 0 0 8.1095 0.6595 -1.3097 S 0 0 0 0 0 0 8.1473 -0.7750 -0.1652 C 0 0 0 0 0 0 7.2807 -1.7438 -0.2275 N 0 0 0 0 0 0 7.3145 -2.7819 0.7054 C 0 0 0 0 0 0 6.5307 -3.7255 0.6411 O 0 0 0 0 0 0 8.2935 -2.6798 1.7862 C 0 0 0 0 0 0 9.1812 -1.6653 1.8184 C 0 0 0 0 0 0 9.1824 -0.7129 0.7939 N 0 0 0 0 0 0 10.2786 0.2620 0.7326 C 0 0 0 0 0 0 10.0123 1.5041 1.5614 C 0 0 0 0 0 0 10.8476 1.9865 2.4940 C 0 0 0 0 0 0 10.0611 -1.6103 2.8856 N 0 0 0 0 0 0 7.7622 0.6485 -4.2498 H 0 0 0 0 0 0 6.0177 0.8306 -4.4029 H 0 0 0 0 0 0 6.9679 2.0914 -3.6238 H 0 0 0 0 0 0 5.5104 -0.9294 -0.6100 H 0 0 0 0 0 0 2.6450 1.5028 -1.0315 H 0 0 0 0 0 0 0.6744 1.4289 0.4240 H 0 0 0 0 0 0 0.5312 -0.2257 2.2787 H 0 0 0 0 0 0 2.4040 -1.8215 2.6618 H 0 0 0 0 0 0 4.4048 -1.7627 1.2128 H 0 0 0 0 0 0 8.2794 -3.4315 2.5617 H 0 0 0 0 0 0 11.2009 -0.2089 1.0738 H 0 0 0 0 0 0 10.5008 0.5558 -0.2925 H 0 0 0 0 0 0 9.0836 2.0212 1.3618 H 0 0 0 0 0 0 11.7884 1.5041 2.7156 H 0 0 0 0 0 0 10.5996 2.8799 3.0493 H 0 0 0 0 0 0 10.5591 -0.7495 3.0667 H 0 0 0 0 0 0 9.9362 -2.2037 3.6929 H 0 0 0 0 0 0 1 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 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00798420 > 2_R_13_4_1_3 > 7.17967 > 8.00471e-05 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC00798420-536 $$$$ ZINC00800924 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.0589 2.8441 2.3368 C 0 0 0 0 0 0 -4.2062 3.9050 1.6316 C 0 0 1 0 0 0 -4.0622 4.7614 2.2924 H 0 0 0 0 0 0 -2.8557 3.3836 1.2442 C 0 0 0 0 0 0 -2.3846 3.6087 0.0069 N 0 0 0 0 0 0 -2.8967 4.1565 -0.6678 H 0 0 0 0 0 0 -1.1220 3.0527 -0.0579 C 0 0 0 0 0 0 -0.1417 2.9584 -1.0598 C 0 0 0 0 0 0 1.0684 2.2999 -0.7626 C 0 0 0 0 0 0 1.2883 1.7537 0.5230 C 0 0 0 0 0 0 0.2922 1.8544 1.5168 C 0 0 0 0 0 0 -0.9267 2.5073 1.2460 C 0 0 0 0 0 0 -2.0272 2.7346 2.0580 N 0 0 0 0 0 0 2.4593 1.1049 0.8178 O 0 0 0 0 0 0 3.6290 1.8068 0.6837 C 0 0 0 0 0 0 3.8441 2.9997 1.4117 C 0 0 0 0 0 0 5.0533 3.7105 1.2749 C 0 0 0 0 0 0 6.0373 3.2080 0.4071 C 0 0 0 0 0 0 5.8470 2.0032 -0.3343 C 0 0 0 0 0 0 4.6296 1.3116 -0.1783 C 0 0 0 0 0 0 6.9538 1.7139 -1.1171 N 0 0 0 0 0 0 7.7712 2.7305 -0.8384 C 0 0 0 0 0 0 7.3022 3.6297 0.0403 N 0 0 0 0 0 0 7.8040 4.4461 0.3480 H 0 0 0 0 0 0 9.1283 2.8415 -1.4498 C 0 0 1 0 0 0 9.3585 3.8904 -1.6415 H 0 0 0 0 0 0 10.2054 2.2148 -0.5603 C 0 0 0 0 0 0 9.1181 2.1538 -2.6708 O 0 0 0 0 0 0 -4.9302 4.3285 0.4908 O 0 0 0 0 0 0 -4.5720 2.5098 3.2539 H 0 0 0 0 0 0 -6.0369 3.2395 2.6115 H 0 0 0 0 0 0 -5.2080 1.9651 1.7095 H 0 0 0 0 0 0 -0.3069 3.3777 -2.0399 H 0 0 0 0 0 0 1.8386 2.2109 -1.5167 H 0 0 0 0 0 0 0.4582 1.4309 2.4936 H 0 0 0 0 0 0 3.0704 3.3641 2.0739 H 0 0 0 0 0 0 5.2121 4.6216 1.8302 H 0 0 0 0 0 0 4.4670 0.3967 -0.7241 H 0 0 0 0 0 0 9.9993 1.1595 -0.3768 H 0 0 0 0 0 0 11.1888 2.2884 -1.0248 H 0 0 0 0 0 0 10.2543 2.7150 0.4068 H 0 0 0 0 0 0 8.3551 1.5849 -2.5854 H 0 0 0 0 0 0 -5.1258 3.5521 -0.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00800924 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > -63.4272 > 9.77465e-05 > 1 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > ZINC00800924-537 $$$$ ZINC00800924 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.2238 2.4400 1.7742 C 0 0 0 0 0 0 -4.3800 3.6652 1.4049 C 0 0 1 0 0 0 -4.4386 4.4126 2.1988 H 0 0 0 0 0 0 -2.9478 3.2906 1.1997 C 0 0 0 0 0 0 -2.2995 3.4289 0.0154 N 0 0 0 0 0 0 -2.7842 3.8060 -0.7937 H 0 0 0 0 0 0 -0.9871 2.9887 0.1387 C 0 0 0 0 0 0 0.0561 2.9226 -0.7781 C 0 0 0 0 0 0 1.2800 2.4041 -0.3019 C 0 0 0 0 0 0 1.4391 1.9840 1.0405 C 0 0 0 0 0 0 0.3660 2.0564 1.9541 C 0 0 0 0 0 0 -0.8377 2.5642 1.4762 C 0 0 0 0 0 0 2.6257 1.4617 1.4884 O 0 0 0 0 0 0 3.7894 2.0943 1.1365 C 0 0 0 0 0 0 4.1203 3.3500 1.6943 C 0 0 0 0 0 0 5.3211 3.9939 1.3325 C 0 0 0 0 0 0 6.1794 3.3637 0.4148 C 0 0 0 0 0 0 5.8685 2.0944 -0.1573 C 0 0 0 0 0 0 4.6628 1.4705 0.2211 C 0 0 0 0 0 0 6.8541 1.6805 -1.0355 N 0 0 0 0 0 0 7.7299 2.6854 -0.9730 C 0 0 0 0 0 0 7.3989 3.6917 -0.1482 N 0 0 0 0 0 0 7.9652 4.5114 0.0030 H 0 0 0 0 0 0 8.9981 2.6787 -1.7611 C 0 0 1 0 0 0 9.2578 3.6986 -2.0484 H 0 0 0 0 0 0 10.1496 2.0414 -0.9790 C 0 0 0 0 0 0 8.7898 1.9259 -2.9247 O 0 0 0 0 0 0 -4.9005 4.2268 0.2170 O 0 0 0 0 0 0 -4.8748 1.9776 2.6980 H 0 0 0 0 0 0 -6.2702 2.7083 1.9256 H 0 0 0 0 0 0 -5.1884 1.6802 0.9917 H 0 0 0 0 0 0 -0.0434 3.2395 -1.8072 H 0 0 0 0 0 0 2.1201 2.3228 -0.9806 H 0 0 0 0 0 0 0.5076 1.7169 2.9699 H 0 0 0 0 0 0 3.4560 3.8158 2.4087 H 0 0 0 0 0 0 5.5799 4.9506 1.7609 H 0 0 0 0 0 0 4.4280 0.5030 -0.1936 H 0 0 0 0 0 0 9.9174 1.0123 -0.7018 H 0 0 0 0 0 0 11.0654 2.0298 -1.5704 H 0 0 0 0 0 0 10.3529 2.5933 -0.0614 H 0 0 0 0 0 0 8.0647 1.3532 -2.6876 H 0 0 0 0 0 0 -5.7927 4.5126 0.3702 H 0 0 0 0 0 0 -2.0707 2.7654 2.0998 N 0 3 0 0 0 0 -2.3034 2.5561 3.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 43 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 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 37 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00800924 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > -28.6858 > 8.75024e-05 > 1 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > ZINC00800924-538 $$$$ ZINC00800924 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.0727 2.8542 2.3631 C 0 0 0 0 0 0 -4.2150 3.9139 1.6623 C 0 0 1 0 0 0 -4.0646 4.7658 2.3274 H 0 0 0 0 0 0 -2.8684 3.3868 1.2691 C 0 0 0 0 0 0 -2.3962 3.6213 0.0340 N 0 0 0 0 0 0 -2.9046 4.1806 -0.6340 H 0 0 0 0 0 0 -1.1367 3.0589 -0.0364 C 0 0 0 0 0 0 -0.1568 2.9693 -1.0392 C 0 0 0 0 0 0 1.0500 2.3019 -0.7483 C 0 0 0 0 0 0 1.2670 1.7422 0.5320 C 0 0 0 0 0 0 0.2713 1.8380 1.5264 C 0 0 0 0 0 0 -0.9444 2.4995 1.2621 C 0 0 0 0 0 0 -2.0442 2.7238 2.0759 N 0 0 0 0 0 0 2.4348 1.0852 0.8223 O 0 0 0 0 0 0 3.6131 1.7707 0.6763 C 0 0 0 0 0 0 3.8183 3.0183 1.3105 C 0 0 0 0 0 0 5.0402 3.7097 1.1599 C 0 0 0 0 0 0 6.0767 3.1601 0.3794 C 0 0 0 0 0 0 5.8525 1.8970 -0.2457 C 0 0 0 0 0 0 4.6398 1.2019 -0.1029 C 0 0 0 0 0 0 7.0372 1.6502 -0.9151 N 0 0 0 0 0 0 7.8484 2.6919 -0.6764 C 0 0 0 0 0 0 7.3409 3.6488 0.0939 N 0 0 0 0 0 0 7.3300 0.8593 -1.4693 H 0 0 0 0 0 0 9.2230 2.7019 -1.2605 C 0 0 1 0 0 0 9.5078 3.7391 -1.4466 H 0 0 0 0 0 0 10.2438 2.0601 -0.3180 C 0 0 0 0 0 0 9.2449 2.0052 -2.4901 O 0 0 0 0 0 0 -4.9386 4.3478 0.5250 O 0 0 0 0 0 0 -4.5862 2.5121 3.2776 H 0 0 0 0 0 0 -6.0478 3.2540 2.6419 H 0 0 0 0 0 0 -5.2283 1.9796 1.7314 H 0 0 0 0 0 0 -0.3195 3.4008 -2.0143 H 0 0 0 0 0 0 1.8207 2.2181 -1.5022 H 0 0 0 0 0 0 0.4361 1.4060 2.4997 H 0 0 0 0 0 0 3.0296 3.4449 1.9144 H 0 0 0 0 0 0 5.1956 4.6615 1.6417 H 0 0 0 0 0 0 4.4853 0.2451 -0.5754 H 0 0 0 0 0 0 9.9933 1.0192 -0.1125 H 0 0 0 0 0 0 11.2464 2.0881 -0.7444 H 0 0 0 0 0 0 10.2716 2.5887 0.6354 H 0 0 0 0 0 0 8.6555 2.4645 -3.0708 H 0 0 0 0 0 0 -5.1383 3.5753 0.0181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 25 1 0 0 0 22 23 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00800924 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > -63.8854 > 8.36897e-05 > 1 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > ZINC00800924-539 $$$$ ZINC00800924 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.2688 2.5531 1.6591 C 0 0 0 0 0 0 -4.2773 3.7173 1.7344 C 0 0 1 0 0 0 -4.2628 4.1378 2.7410 H 0 0 0 0 0 0 -2.8984 3.2967 1.3477 C 0 0 0 0 0 0 -2.4501 3.4157 0.0969 N 0 0 0 0 0 0 -2.2359 2.5991 3.1991 H 0 0 0 0 0 0 -1.1696 2.8985 0.1923 C 0 0 0 0 0 0 -0.1731 2.7402 -0.7910 C 0 0 0 0 0 0 1.0773 2.1780 -0.4539 C 0 0 0 0 0 0 1.3510 1.7736 0.8736 C 0 0 0 0 0 0 0.3644 1.9168 1.8688 C 0 0 0 0 0 0 -0.8781 2.4752 1.5235 C 0 0 0 0 0 0 -2.0388 2.7555 2.2244 N 0 0 0 0 0 0 2.5582 1.2193 1.2132 O 0 0 0 0 0 0 3.6990 1.9045 0.8830 C 0 0 0 0 0 0 3.9046 3.2298 1.3311 C 0 0 0 0 0 0 5.0840 3.9226 0.9917 C 0 0 0 0 0 0 6.0488 3.2690 0.2069 C 0 0 0 0 0 0 5.8684 1.9295 -0.2518 C 0 0 0 0 0 0 4.6805 1.2599 0.1018 C 0 0 0 0 0 0 6.9528 1.5046 -1.0034 N 0 0 0 0 0 0 7.7468 2.5763 -0.9859 C 0 0 0 0 0 0 7.2839 3.6317 -0.2986 N 0 0 0 0 0 0 7.7701 4.5071 -0.1971 H 0 0 0 0 0 0 9.0743 2.5854 -1.6682 C 0 0 1 0 0 0 9.2602 3.5727 -2.0935 H 0 0 0 0 0 0 10.2065 2.1956 -0.7142 C 0 0 0 0 0 0 9.0406 1.6476 -2.7090 O 0 0 0 0 0 0 -4.7017 4.7090 0.8398 O 0 0 0 0 0 0 -4.9826 1.7505 2.3387 H 0 0 0 0 0 0 -6.2743 2.8766 1.9287 H 0 0 0 0 0 0 -5.3096 2.1353 0.6524 H 0 0 0 0 0 0 -0.3797 3.0512 -1.8026 H 0 0 0 0 0 0 1.8352 2.0565 -1.2153 H 0 0 0 0 0 0 0.5740 1.5958 2.8766 H 0 0 0 0 0 0 3.1460 3.7107 1.9335 H 0 0 0 0 0 0 5.2352 4.9352 1.3314 H 0 0 0 0 0 0 4.5255 0.2467 -0.2313 H 0 0 0 0 0 0 10.0446 1.2009 -0.2969 H 0 0 0 0 0 0 11.1678 2.1909 -1.2282 H 0 0 0 0 0 0 10.2761 2.8960 0.1179 H 0 0 0 0 0 0 8.2983 1.0950 -2.4706 H 0 0 0 0 0 0 -4.1123 4.5887 0.0974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 7 1 0 0 0 6 13 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 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 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC00800924 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > -65.0372 > 0.000141399 > 1 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > 2_S_29_4_1_3 > 25_R_28_22_27_26 > ZINC00800924-540 $$$$ ZINC00800924 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.3081 2.3719 1.9603 C 0 0 0 0 0 0 -4.4884 3.6376 1.6857 C 0 0 1 0 0 0 -4.5060 4.2917 2.5599 H 0 0 0 0 0 0 -3.0688 3.3002 1.3598 C 0 0 0 0 0 0 -2.4962 3.5650 0.1581 N 0 0 0 0 0 0 -3.0403 4.0162 -0.5729 H 0 0 0 0 0 0 -1.1782 3.1241 0.1516 C 0 0 0 0 0 0 -0.1960 3.1550 -0.8331 C 0 0 0 0 0 0 1.0548 2.5896 -0.4990 C 0 0 0 0 0 0 1.3033 2.0377 0.7809 C 0 0 0 0 0 0 0.2928 2.0213 1.7686 C 0 0 0 0 0 0 -0.9421 2.5676 1.4265 C 0 0 0 0 0 0 2.5071 1.4493 1.0877 O 0 0 0 0 0 0 3.6872 2.0688 0.7545 C 0 0 0 0 0 0 3.9646 3.3895 1.1799 C 0 0 0 0 0 0 5.1941 4.0221 0.8861 C 0 0 0 0 0 0 6.1271 3.2755 0.1718 C 0 0 0 0 0 0 5.8561 1.9561 -0.2492 C 0 0 0 0 0 0 4.6436 1.3291 0.0245 C 0 0 0 0 0 0 7.9356 2.5009 -0.9193 C 0 0 0 0 0 0 7.4194 3.5766 -0.2614 N 0 0 0 0 0 0 7.9272 4.4409 -0.1148 H 0 0 0 0 0 0 9.2848 2.3487 -1.5461 C 0 0 1 0 0 0 9.4157 3.1287 -2.2990 H 0 0 0 0 0 0 10.3954 2.4434 -0.4942 C 0 0 0 0 0 0 9.3725 1.0890 -2.1804 O 0 0 0 0 0 0 -5.0713 4.3229 0.5962 O 0 0 0 0 0 0 -4.9090 1.8115 2.8063 H 0 0 0 0 0 0 -6.3450 2.6137 2.1978 H 0 0 0 0 0 0 -5.3160 1.7046 1.0968 H 0 0 0 0 0 0 -0.3742 3.5683 -1.8174 H 0 0 0 0 0 0 1.8330 2.5666 -1.2509 H 0 0 0 0 0 0 0.4860 1.5744 2.7340 H 0 0 0 0 0 0 3.2246 3.9255 1.7603 H 0 0 0 0 0 0 5.3901 5.0302 1.2270 H 0 0 0 0 0 0 4.4356 0.3114 -0.2765 H 0 0 0 0 0 0 10.2945 1.6669 0.2659 H 0 0 0 0 0 0 11.3820 2.3335 -0.9468 H 0 0 0 0 0 0 10.3835 3.4072 0.0155 H 0 0 0 0 0 0 10.2138 1.0145 -2.6156 H 0 0 0 0 0 0 -5.9584 4.5767 0.8230 H 0 0 0 0 0 0 -2.1343 2.6939 2.1446 N 0 3 0 0 0 0 -2.3147 2.3832 3.0919 H 0 0 0 0 0 0 6.9964 1.5207 -0.9171 N 0 3 0 0 0 0 7.1977 0.6273 -1.3591 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 42 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 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 44 2 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 42 43 1 0 0 0 44 45 1 0 0 0 M CHG 2 42 1 44 1 M END > ZINC00800924 > 2_S_27_4_1_3 > 23_R_26_20_25_24 > 45.2197 > 0.00012402 > 1 > 2_S_27_4_1_3 > 23_R_26_20_25_24 > 2_S_27_4_1_3 > 23_R_26_20_25_24 > ZINC00800924-541 $$$$ ZINC00800924 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.9500 2.9737 2.5941 C 0 0 0 0 0 0 -4.0989 4.0166 1.8614 C 0 0 1 0 0 0 -3.8482 4.8316 2.5424 H 0 0 0 0 0 0 -2.8186 3.4394 1.3374 C 0 0 0 0 0 0 -2.4622 3.6608 0.0615 N 0 0 0 0 0 0 -3.0265 4.2334 -0.5498 H 0 0 0 0 0 0 -1.2389 3.0518 -0.1353 C 0 0 0 0 0 0 -0.3644 2.9291 -1.2286 C 0 0 0 0 0 0 0.8386 2.2141 -1.0597 C 0 0 0 0 0 0 1.1562 1.6402 0.1924 C 0 0 0 0 0 0 0.2668 1.7690 1.2801 C 0 0 0 0 0 0 -0.9426 2.4786 1.1366 C 0 0 0 0 0 0 -1.9404 2.7454 2.0580 N 0 0 0 0 0 0 2.3239 0.9433 0.3617 O 0 0 0 0 0 0 3.5020 1.6444 0.3438 C 0 0 0 0 0 0 3.6630 2.8222 1.1116 C 0 0 0 0 0 0 4.8759 3.5458 1.1187 C 0 0 0 0 0 0 5.9074 3.0349 0.3376 C 0 0 0 0 0 0 5.7528 1.8564 -0.4233 C 0 0 0 0 0 0 4.5616 1.1392 -0.4384 C 0 0 0 0 0 0 7.8435 2.6297 -0.7318 C 0 0 0 0 0 0 7.2103 3.4831 0.1206 N 0 0 0 0 0 0 7.6424 4.3042 0.5247 H 0 0 0 0 0 0 9.2460 2.6994 -1.2447 C 0 0 1 0 0 0 9.3805 3.6449 -1.7739 H 0 0 0 0 0 0 10.2580 2.5917 -0.0986 C 0 0 0 0 0 0 9.4787 1.6392 -2.1498 O 0 0 0 0 0 0 -4.8877 4.5371 0.8068 O 0 0 0 0 0 0 -4.4079 2.5700 3.4502 H 0 0 0 0 0 0 -5.8752 3.4106 2.9709 H 0 0 0 0 0 0 -5.2063 2.1348 1.9468 H 0 0 0 0 0 0 -0.6152 3.3661 -2.1835 H 0 0 0 0 0 0 1.5152 2.0982 -1.8948 H 0 0 0 0 0 0 0.4916 1.3187 2.2338 H 0 0 0 0 0 0 2.8304 3.1737 1.7086 H 0 0 0 0 0 0 4.9709 4.4440 1.7127 H 0 0 0 0 0 0 4.4241 0.2314 -1.0081 H 0 0 0 0 0 0 10.1496 1.6501 0.4425 H 0 0 0 0 0 0 11.2834 2.6436 -0.4669 H 0 0 0 0 0 0 10.1346 3.4012 0.6214 H 0 0 0 0 0 0 10.3520 1.7223 -2.5124 H 0 0 0 0 0 0 -5.2536 3.7999 0.3417 H 0 0 0 0 0 0 6.9695 1.6457 -1.0640 N 0 3 0 0 0 0 7.2500 0.9006 -1.6948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 43 2 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00800924 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > -27.6661 > 6.67891e-05 > 1 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > 2_S_28_4_1_3 > 24_R_27_21_26_25 > ZINC00800924-542 $$$$ ZINC00800928 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.4861 4.0602 -0.2742 C 0 0 0 0 0 0 2.1660 4.5504 -0.4538 O 0 0 0 0 0 0 1.1042 3.7061 -0.1985 C 0 0 0 0 0 0 1.2729 2.3509 0.1816 C 0 0 0 0 0 0 0.1600 1.5399 0.4624 C 0 0 0 0 0 0 -1.1362 2.0733 0.3825 C 0 0 0 0 0 0 -1.3298 3.4218 0.0152 C 0 0 0 0 0 0 -0.2121 4.2311 -0.3058 C 0 0 0 0 0 0 -0.4507 5.5321 -0.6880 O 0 0 0 0 0 0 0.1703 5.9551 -1.8955 C 0 0 0 0 0 0 -2.7474 3.9912 -0.0484 C 0 0 2 0 0 0 -2.6995 5.0788 -0.0740 H 0 0 0 0 0 0 -3.5925 3.5808 1.1316 C 0 0 0 0 0 0 -3.3945 3.6232 2.5521 C 0 0 0 0 0 0 -4.4473 3.1166 3.2093 N 0 0 0 0 0 0 -5.3361 2.7583 2.2583 N 0 0 0 0 0 0 -6.2352 2.3468 2.4664 H 0 0 0 0 0 0 -4.8289 3.0357 1.0232 C 0 0 0 0 0 0 -5.4389 2.7990 -0.1632 O 0 0 0 0 0 0 -4.7407 3.0549 -1.3249 C 0 0 0 0 0 0 -3.4879 3.5863 -1.3238 C 0 0 0 0 0 0 -2.7936 3.8390 -2.5476 C 0 0 0 0 0 0 -2.2807 4.0383 -3.5682 N 0 0 0 0 0 0 -5.4651 2.6991 -2.4498 N 0 0 0 0 0 0 -2.2423 4.1143 3.3231 C 0 0 0 0 0 0 -1.8932 3.5052 4.5499 C 0 0 0 0 0 0 -0.7774 3.9532 5.2842 C 0 0 0 0 0 0 0.0041 5.0176 4.7970 C 0 0 0 0 0 0 -0.3360 5.6352 3.5789 C 0 0 0 0 0 0 -1.4552 5.1879 2.8501 C 0 0 0 0 0 0 4.1966 4.8591 -0.4858 H 0 0 0 0 0 0 3.6548 3.7338 0.7529 H 0 0 0 0 0 0 3.7027 3.2384 -0.9579 H 0 0 0 0 0 0 2.2509 1.9055 0.2717 H 0 0 0 0 0 0 0.3022 0.5093 0.7538 H 0 0 0 0 0 0 -1.9830 1.4442 0.6171 H 0 0 0 0 0 0 0.3566 5.1286 -2.5838 H 0 0 0 0 0 0 -0.4811 6.6651 -2.4047 H 0 0 0 0 0 0 1.1124 6.4637 -1.6911 H 0 0 0 0 0 0 -5.1141 2.8068 -3.3937 H 0 0 0 0 0 0 -6.3940 2.3073 -2.3746 H 0 0 0 0 0 0 -2.4861 2.6843 4.9271 H 0 0 0 0 0 0 -0.5215 3.4774 6.2195 H 0 0 0 0 0 0 0.8621 5.3607 5.3567 H 0 0 0 0 0 0 0.2611 6.4517 3.1993 H 0 0 0 0 0 0 -1.7018 5.6775 1.9210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00800928 > 11_S_13_21_7_12 > 57.7976 > 8.68768e-05 > 1 > 11_S_13_21_7_12 > 11_S_13_21_7_12 > ZINC00800928-543 $$$$ ZINC00800928 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 3.5002 4.0150 -0.3008 C 0 0 0 0 0 0 2.1844 4.5341 -0.4198 O 0 0 0 0 0 0 1.1159 3.6921 -0.1870 C 0 0 0 0 0 0 1.2706 2.3268 0.1614 C 0 0 0 0 0 0 0.1487 1.5199 0.4185 C 0 0 0 0 0 0 -1.1421 2.0676 0.3452 C 0 0 0 0 0 0 -1.3213 3.4259 0.0085 C 0 0 0 0 0 0 -0.1943 4.2322 -0.2852 C 0 0 0 0 0 0 -0.4116 5.5448 -0.6360 O 0 0 0 0 0 0 0.1733 5.9613 -1.8636 C 0 0 0 0 0 0 -2.7350 4.0042 -0.0530 C 0 0 2 0 0 0 -2.6801 5.0901 -0.1153 H 0 0 0 0 0 0 -3.5516 3.6405 1.1571 C 0 0 0 0 0 0 -3.3432 3.7048 2.5091 C 0 0 0 0 0 0 -4.4934 3.2115 3.0940 N 0 0 0 0 0 0 -5.4304 2.8294 2.1990 N 0 0 0 0 0 0 -4.6535 3.1507 4.0901 H 0 0 0 0 0 0 -4.8493 3.0951 1.0428 C 0 0 0 0 0 0 -5.4921 2.8337 -0.1370 O 0 0 0 0 0 0 -4.7683 3.0535 -1.2932 C 0 0 0 0 0 0 -3.5034 3.5646 -1.3042 C 0 0 0 0 0 0 -2.8097 3.7681 -2.5375 C 0 0 0 0 0 0 -2.2894 3.9337 -3.5605 N 0 0 0 0 0 0 -5.4877 2.6820 -2.4179 N 0 0 0 0 0 0 -2.2132 4.1682 3.3115 C 0 0 0 0 0 0 -1.8942 3.5421 4.5381 C 0 0 0 0 0 0 -0.8011 3.9845 5.3092 C 0 0 0 0 0 0 -0.0123 5.0602 4.8606 C 0 0 0 0 0 0 -0.3199 5.6918 3.6414 C 0 0 0 0 0 0 -1.4157 5.2490 2.8759 C 0 0 0 0 0 0 4.2183 4.8078 -0.5094 H 0 0 0 0 0 0 3.6961 3.6514 0.7089 H 0 0 0 0 0 0 3.6790 3.2127 -1.0178 H 0 0 0 0 0 0 2.2443 1.8702 0.2436 H 0 0 0 0 0 0 0.2794 0.4807 0.6833 H 0 0 0 0 0 0 -1.9982 1.4426 0.5578 H 0 0 0 0 0 0 0.3018 5.1373 -2.5681 H 0 0 0 0 0 0 -0.4729 6.7000 -2.3372 H 0 0 0 0 0 0 1.1409 6.4332 -1.6937 H 0 0 0 0 0 0 -5.1308 2.7533 -3.3624 H 0 0 0 0 0 0 -6.4211 2.3019 -2.3306 H 0 0 0 0 0 0 -2.4767 2.7030 4.8879 H 0 0 0 0 0 0 -0.5629 3.4935 6.2417 H 0 0 0 0 0 0 0.8299 5.3981 5.4475 H 0 0 0 0 0 0 0.2852 6.5142 3.2877 H 0 0 0 0 0 0 -1.6371 5.7446 1.9424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 M END > ZINC00800928 > 11_S_13_21_7_12 > 58.304 > 3.79611e-05 > 1 > 11_S_13_21_7_12 > 11_S_13_21_7_12 > ZINC00800928-544 $$$$ ZINC00801751 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.7015 -2.1832 0.6964 C 0 0 0 0 0 0 1.9835 -1.7867 0.2360 C 0 0 0 0 0 0 2.1857 -0.5013 -0.3195 C 0 0 0 0 0 0 1.0773 0.3590 -0.3947 C 0 0 0 0 0 0 -0.1664 -0.0321 0.0544 C 0 0 0 0 0 0 -0.4011 -1.3023 0.6086 C 0 0 0 0 0 0 -1.0205 1.0469 -0.1722 N 0 0 0 0 0 0 -0.2887 2.0674 -0.7735 C 0 0 0 0 0 0 -0.7010 3.1655 -1.1387 O 0 0 0 0 0 0 1.0020 1.6267 -0.8888 O 0 0 0 0 0 0 -2.4596 1.0628 0.0715 C 0 0 0 0 0 0 -2.7559 1.2536 1.5575 C 0 0 0 0 0 0 -2.6072 0.3067 2.3273 O 0 0 0 0 0 0 -3.1675 2.4821 1.9113 N 0 0 0 0 0 0 -3.5111 2.9744 3.1345 C 0 0 0 0 0 0 -3.7724 4.3035 3.4232 C 0 0 0 0 0 0 -4.1706 4.5215 4.7910 C 0 0 0 0 0 0 -4.1613 3.3658 5.5279 C 0 0 0 0 0 0 -3.6907 1.9936 4.5779 S 0 0 0 0 0 0 -4.5260 3.2365 6.9704 C 0 0 0 0 0 0 -4.6068 4.6053 7.6670 C 0 0 0 0 0 0 -5.2996 5.6502 6.7727 C 0 0 0 0 0 0 -4.5738 5.8331 5.4237 C 0 0 0 0 0 0 -3.6787 5.3747 2.3791 C 0 0 0 0 0 0 -3.9967 5.2018 1.2071 O 0 0 0 0 0 0 -3.1292 6.5171 2.7710 N 0 0 0 0 0 0 0.5639 -3.1666 1.1227 H 0 0 0 0 0 0 2.8146 -2.4732 0.3118 H 0 0 0 0 0 0 3.1568 -0.1893 -0.6747 H 0 0 0 0 0 0 -1.3793 -1.5925 0.9650 H 0 0 0 0 0 0 -2.9434 1.8420 -0.5203 H 0 0 0 0 0 0 -2.8925 0.1169 -0.2547 H 0 0 0 0 0 0 -3.2238 3.1562 1.1570 H 0 0 0 0 0 0 -5.4928 2.7366 7.0412 H 0 0 0 0 0 0 -3.8106 2.5941 7.4853 H 0 0 0 0 0 0 -5.1162 4.5107 8.6266 H 0 0 0 0 0 0 -3.5965 4.9524 7.8875 H 0 0 0 0 0 0 -6.3210 5.3168 6.5825 H 0 0 0 0 0 0 -5.3815 6.6071 7.2890 H 0 0 0 0 0 0 -5.2138 6.4061 4.7515 H 0 0 0 0 0 0 -3.6841 6.4395 5.5937 H 0 0 0 0 0 0 -2.7919 6.6070 3.7143 H 0 0 0 0 0 0 -2.9995 7.2398 2.0818 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00801751 > -7.32577 > 0.000145272 > 1 > ZINC00801751-545 $$$$ ZINC00803011 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.2750 2.8521 3.4414 C 0 0 0 0 0 0 -0.2244 1.2290 2.7995 S 0 0 0 0 0 0 -1.4236 0.7752 3.5144 O 0 0 0 0 0 0 0.9688 0.3808 2.6817 O 0 0 0 0 0 0 -0.7151 1.6026 1.1814 N 0 0 0 0 0 0 0.0980 1.1622 0.0487 C 0 0 0 0 0 0 -0.6159 1.6637 -1.2236 C 0 0 0 0 0 0 -1.8413 2.3031 -0.6411 C 0 0 0 0 0 0 -1.8272 2.2179 0.7463 C 0 0 0 0 0 0 -2.8963 2.7329 1.5028 C 0 0 0 0 0 0 -3.9746 3.3433 0.8232 C 0 0 0 0 0 0 -3.9793 3.4496 -0.5950 C 0 0 0 0 0 0 -2.9019 2.9086 -1.3368 C 0 0 0 0 0 0 -5.1322 4.0832 -1.3217 C 0 0 0 0 0 0 -5.4466 3.6965 -2.4456 O 0 0 0 0 0 0 -5.6871 5.1275 -0.6834 N 0 0 0 0 0 0 -6.7925 5.9362 -1.0625 C 0 0 0 0 0 0 -6.9565 7.1648 -0.3872 C 0 0 0 0 0 0 -8.0377 8.0117 -0.6968 C 0 0 0 0 0 0 -8.9698 7.6353 -1.6799 C 0 0 0 0 0 0 -8.8228 6.4073 -2.3524 C 0 0 0 0 0 0 -7.7421 5.5589 -2.0436 C 0 0 0 0 0 0 -10.0114 8.4643 -1.9701 O 0 0 0 0 0 0 -0.5795 3.5226 3.4125 H 0 0 0 0 0 0 0.6137 2.7206 4.4667 H 0 0 0 0 0 0 1.0851 3.2366 2.8271 H 0 0 0 0 0 0 0.1669 0.0734 0.0599 H 0 0 0 0 0 0 1.1094 1.5614 0.1303 H 0 0 0 0 0 0 -0.0208 2.3991 -1.7656 H 0 0 0 0 0 0 -0.8827 0.8474 -1.8956 H 0 0 0 0 0 0 -2.9099 2.6468 2.5794 H 0 0 0 0 0 0 -4.8080 3.7091 1.4049 H 0 0 0 0 0 0 -2.8989 2.9561 -2.4170 H 0 0 0 0 0 0 -5.2198 5.3858 0.1695 H 0 0 0 0 0 0 -6.2533 7.4762 0.3709 H 0 0 0 0 0 0 -8.1532 8.9530 -0.1795 H 0 0 0 0 0 0 -9.5326 6.1005 -3.1061 H 0 0 0 0 0 0 -7.6678 4.6193 -2.5703 H 0 0 0 0 0 0 -10.5805 8.1371 -2.6495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00803011 > -33.8321 > 8.46833e-05 > 1 > ZINC00803011-546 $$$$ ZINC00803803 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.5480 -3.2550 -2.1796 C 0 0 0 0 0 0 -5.0969 -3.0215 -1.8141 C 0 0 0 0 0 0 -4.1477 -2.7592 -2.8237 C 0 0 0 0 0 0 -2.7981 -2.5414 -2.4854 C 0 0 0 0 0 0 -2.3943 -2.5794 -1.1377 C 0 0 0 0 0 0 -3.3376 -2.8550 -0.1272 C 0 0 0 0 0 0 -4.6875 -3.0739 -0.4653 C 0 0 0 0 0 0 -0.7027 -2.2864 -0.7327 S 0 0 0 0 0 0 -0.7177 -1.1704 0.6972 C 0 0 0 0 0 0 0.2083 -0.0268 0.4446 C 0 0 0 0 0 0 -0.0245 1.3087 0.2614 C 0 0 0 0 0 0 1.2616 1.8565 0.0655 C 0 0 0 0 0 0 2.2383 0.9693 0.1067 N 0 0 0 0 0 0 1.5758 -0.1872 0.3306 N 0 0 0 0 0 0 2.0556 -1.0774 0.3707 H 0 0 0 0 0 0 1.5247 3.1795 -0.1659 O 0 0 0 0 0 0 0.4270 4.0070 -0.3080 C 0 0 0 0 0 0 -0.8613 3.5827 -0.1554 C 0 0 0 0 0 0 -1.2631 2.1557 0.2383 C 0 0 1 0 0 0 -1.6891 2.2174 1.2400 H 0 0 0 0 0 0 -2.3139 1.5586 -0.6693 C 0 0 0 0 0 0 -3.6534 1.2051 -0.3343 C 0 0 0 0 0 0 -4.2199 0.6929 -1.4667 C 0 0 0 0 0 0 -3.3311 0.7045 -2.4930 O 0 0 0 0 0 0 -2.1813 1.2288 -1.9920 C 0 0 0 0 0 0 -1.9512 4.4935 -0.3156 C 0 0 0 0 0 0 -2.8090 5.2652 -0.4258 N 0 0 0 0 0 0 0.8078 5.3004 -0.6285 N 0 0 0 0 0 0 -6.7153 -4.3098 -2.3991 H 0 0 0 0 0 0 -7.2093 -2.9647 -1.3627 H 0 0 0 0 0 0 -6.8254 -2.6731 -3.0591 H 0 0 0 0 0 0 -4.4481 -2.7186 -3.8607 H 0 0 0 0 0 0 -2.0749 -2.3299 -3.2592 H 0 0 0 0 0 0 -3.0323 -2.9045 0.9068 H 0 0 0 0 0 0 -5.4050 -3.2846 0.3144 H 0 0 0 0 0 0 -0.4212 -1.7187 1.5912 H 0 0 0 0 0 0 -1.7277 -0.7991 0.8678 H 0 0 0 0 0 0 -4.1467 1.3084 0.6212 H 0 0 0 0 0 0 -5.1930 0.2879 -1.7060 H 0 0 0 0 0 0 -1.3630 1.2906 -2.6958 H 0 0 0 0 0 0 1.7842 5.5319 -0.7571 H 0 0 0 0 0 0 0.1532 6.0493 -0.8161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00803803 > 19_R_11_18_21_20 > 42.8089 > 0.000102475 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00803803-547 $$$$ ZINC00803803 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.6356 -3.9068 -1.7152 C 0 0 0 0 0 0 -5.2174 -3.3874 -1.6010 C 0 0 0 0 0 0 -4.5946 -2.7807 -2.7115 C 0 0 0 0 0 0 -3.2742 -2.3025 -2.6059 C 0 0 0 0 0 0 -2.5745 -2.4233 -1.3907 C 0 0 0 0 0 0 -3.1903 -3.0384 -0.2819 C 0 0 0 0 0 0 -4.5105 -3.5187 -0.3875 C 0 0 0 0 0 0 -0.9288 -1.8016 -1.2805 S 0 0 0 0 0 0 -0.7604 -1.1042 0.3879 C 0 0 0 0 0 0 0.2507 0.0086 0.3702 C 0 0 0 0 0 0 0.0217 1.4167 0.2595 C 0 0 0 0 0 0 1.2817 1.9152 0.2760 C 0 0 0 0 0 0 2.1906 0.9032 0.3978 N 0 0 0 0 0 0 1.5515 -0.2859 0.4665 N 0 0 0 0 0 0 3.1965 0.9940 0.4307 H 0 0 0 0 0 0 1.5577 3.2387 0.1866 O 0 0 0 0 0 0 0.5112 4.1150 -0.0173 C 0 0 0 0 0 0 -0.7877 3.7083 -0.0569 C 0 0 0 0 0 0 -1.2215 2.2581 0.1680 C 0 0 1 0 0 0 -1.7489 2.2376 1.1220 H 0 0 0 0 0 0 -2.1794 1.7523 -0.8851 C 0 0 0 0 0 0 -3.5540 1.4168 -0.7139 C 0 0 0 0 0 0 -4.0156 1.0115 -1.9336 C 0 0 0 0 0 0 -3.0259 1.0679 -2.8616 O 0 0 0 0 0 0 -1.9204 1.5172 -2.2093 C 0 0 0 0 0 0 -1.8466 4.6441 -0.2709 C 0 0 0 0 0 0 -2.6762 5.4397 -0.4197 N 0 0 0 0 0 0 0.9543 5.4167 -0.1795 N 0 0 0 0 0 0 -6.6295 -4.9475 -2.0399 H 0 0 0 0 0 0 -7.1508 -3.8488 -0.7560 H 0 0 0 0 0 0 -7.2070 -3.3247 -2.4389 H 0 0 0 0 0 0 -5.1228 -2.6787 -3.6483 H 0 0 0 0 0 0 -2.7998 -1.8293 -3.4534 H 0 0 0 0 0 0 -2.6551 -3.1533 0.6481 H 0 0 0 0 0 0 -4.9751 -3.9917 0.4655 H 0 0 0 0 0 0 -0.4682 -1.8916 1.0828 H 0 0 0 0 0 0 -1.7275 -0.7247 0.7166 H 0 0 0 0 0 0 -4.1398 1.4647 0.1924 H 0 0 0 0 0 0 -4.9705 0.6608 -2.2982 H 0 0 0 0 0 0 -1.0331 1.6023 -2.8207 H 0 0 0 0 0 0 1.9405 5.6391 -0.1680 H 0 0 0 0 0 0 0.3362 6.1942 -0.3766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 27 3 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00803803 > 19_R_11_18_21_20 > 43.2999 > 7.17484e-05 > 1 > 19_R_11_18_21_20 > 19_R_11_18_21_20 > ZINC00803803-548 $$$$ ZINC00804199 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.7014 3.4639 -0.1862 C 0 0 0 0 0 0 -2.4277 4.0731 -0.0455 O 0 0 0 0 0 0 -1.3068 3.2684 -0.0640 C 0 0 0 0 0 0 -1.3575 1.8574 -0.1849 C 0 0 0 0 0 0 -0.1753 1.0962 -0.1944 C 0 0 0 0 0 0 1.0783 1.7314 -0.0915 C 0 0 0 0 0 0 1.1338 3.1342 0.0332 C 0 0 0 0 0 0 -0.0522 3.9106 0.0521 C 0 0 0 0 0 0 -0.0613 5.2846 0.1788 O 0 0 0 0 0 0 1.1731 5.9507 0.3955 C 0 0 0 0 0 0 2.3632 0.9082 -0.1019 C 0 0 1 0 0 0 3.2141 1.5878 -0.1732 H 0 0 0 0 0 0 2.5453 0.0941 1.1759 C 0 0 0 0 0 0 2.5478 -1.2613 1.1506 C 0 0 0 0 0 0 2.6942 -2.0638 2.3712 C 0 0 0 0 0 0 2.6757 -3.4741 2.3775 C 0 0 0 0 0 0 2.8138 -4.1729 3.5936 C 0 0 0 0 0 0 2.9692 -3.4650 4.8026 C 0 0 0 0 0 0 2.9879 -2.0561 4.7999 C 0 0 0 0 0 0 2.8498 -1.3610 3.5817 C 0 0 0 0 0 0 2.8733 0.0533 3.5496 N 0 0 0 0 0 0 3.0158 0.5493 4.4148 H 0 0 0 0 0 0 2.7727 0.8132 2.4425 C 0 0 0 0 0 0 2.9077 2.0302 2.5383 O 0 0 0 0 0 0 2.4325 -1.9836 -0.0157 O 0 0 0 0 0 0 2.4597 -1.3406 -1.2284 C 0 0 0 0 0 0 2.4366 0.0079 -1.3247 C 0 0 0 0 0 0 2.5034 0.6701 -2.5887 C 0 0 0 0 0 0 2.5828 1.1668 -3.6323 N 0 0 0 0 0 0 2.5125 -2.2293 -2.2852 N 0 0 0 0 0 0 -4.4713 4.2350 -0.1664 H 0 0 0 0 0 0 -3.7882 2.9360 -1.1368 H 0 0 0 0 0 0 -3.9056 2.7737 0.6333 H 0 0 0 0 0 0 -2.2957 1.3322 -0.2690 H 0 0 0 0 0 0 -0.2375 0.0206 -0.2802 H 0 0 0 0 0 0 2.1027 3.5992 0.1277 H 0 0 0 0 0 0 1.6666 5.5930 1.3004 H 0 0 0 0 0 0 1.8444 5.8315 -0.4559 H 0 0 0 0 0 0 0.9878 7.0173 0.5212 H 0 0 0 0 0 0 2.5545 -4.0218 1.4542 H 0 0 0 0 0 0 2.7994 -5.2536 3.5987 H 0 0 0 0 0 0 3.0744 -4.0041 5.7332 H 0 0 0 0 0 0 3.1084 -1.5220 5.7313 H 0 0 0 0 0 0 2.5246 -3.2280 -2.1296 H 0 0 0 0 0 0 2.5340 -1.9385 -3.2548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00804199 > 11_R_13_27_6_12 > 40.5153 > 5.88205e-05 > 1 > 11_R_13_27_6_12 > 11_R_13_27_6_12 > ZINC00804199-549 $$$$ ZINC00804199 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.6548 3.5636 0.1903 C 0 0 0 0 0 0 -2.3736 4.1505 0.0213 O 0 0 0 0 0 0 -1.2647 3.3303 0.0411 C 0 0 0 0 0 0 -1.3317 1.9263 0.2200 C 0 0 0 0 0 0 -0.1598 1.1497 0.2324 C 0 0 0 0 0 0 1.0977 1.7628 0.0723 C 0 0 0 0 0 0 1.1711 3.1585 -0.1114 C 0 0 0 0 0 0 -0.0049 3.9494 -0.1309 C 0 0 0 0 0 0 0.0012 5.3178 -0.3042 O 0 0 0 0 0 0 1.2310 5.9599 -0.6044 C 0 0 0 0 0 0 2.3693 0.9243 0.1037 C 0 0 1 0 0 0 3.2225 1.6012 0.1741 H 0 0 0 0 0 0 2.4451 0.0389 1.3409 C 0 0 0 0 0 0 2.5798 -1.3575 1.1846 C 0 0 0 0 0 0 2.6806 -2.1600 2.3401 C 0 0 0 0 0 0 2.8140 -3.5626 2.2364 C 0 0 0 0 0 0 2.9160 -4.3502 3.3988 C 0 0 0 0 0 0 2.8854 -3.7372 4.6645 C 0 0 0 0 0 0 2.7526 -2.3388 4.7616 C 0 0 0 0 0 0 2.6490 -1.5312 3.6116 C 0 0 0 0 0 0 2.5210 -0.1973 3.7457 N 0 0 0 0 0 0 1.7007 2.2940 2.2034 H 0 0 0 0 0 0 2.4200 0.5677 2.6486 C 0 0 0 0 0 0 2.2768 1.9062 2.8452 O 0 0 0 0 0 0 2.6203 -1.9546 -0.0611 O 0 0 0 0 0 0 2.6817 -1.1975 -1.2056 C 0 0 0 0 0 0 2.5701 0.1495 -1.1852 C 0 0 0 0 0 0 2.6597 0.9301 -2.3793 C 0 0 0 0 0 0 2.7654 1.5482 -3.3533 N 0 0 0 0 0 0 2.8591 -1.9787 -2.3346 N 0 0 0 0 0 0 -4.4144 4.3441 0.1505 H 0 0 0 0 0 0 -3.8744 2.8499 -0.6048 H 0 0 0 0 0 0 -3.7422 3.0682 1.1581 H 0 0 0 0 0 0 -2.2748 1.4187 0.3507 H 0 0 0 0 0 0 -0.2309 0.0796 0.3710 H 0 0 0 0 0 0 2.1424 3.6115 -0.2399 H 0 0 0 0 0 0 1.9375 5.8736 0.2220 H 0 0 0 0 0 0 1.6818 5.5564 -1.5123 H 0 0 0 0 0 0 1.0493 7.0215 -0.7715 H 0 0 0 0 0 0 2.8389 -4.0369 1.2663 H 0 0 0 0 0 0 3.0185 -5.4246 3.3203 H 0 0 0 0 0 0 2.9639 -4.3369 5.5604 H 0 0 0 0 0 0 2.7289 -1.8620 5.7296 H 0 0 0 0 0 0 2.9295 -2.9852 -2.2688 H 0 0 0 0 0 0 2.9197 -1.6004 -3.2720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 13 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 44 1 0 0 0 30 45 1 0 0 0 M END > ZINC00804199 > 11_R_13_27_6_12 > 16.2725 > 4.54411e-05 > 1 > 11_R_13_27_6_12 > 11_R_13_27_6_12 > ZINC00804199-550 $$$$ ZINC00804384 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.9115 -3.5862 -1.3723 C 0 0 0 0 0 0 4.2296 -2.4922 -0.5766 C 0 0 0 0 0 0 4.8641 -1.2429 -0.4060 C 0 0 0 0 0 0 4.2328 -0.2268 0.3388 C 0 0 0 0 0 0 2.9667 -0.4632 0.9080 C 0 0 0 0 0 0 2.3328 -1.7113 0.7512 C 0 0 0 0 0 0 2.9654 -2.7262 0.0059 C 0 0 0 0 0 0 2.1577 0.8351 1.8435 S 0 0 0 0 0 0 3.1787 1.7487 2.3736 O 0 0 0 0 0 0 1.1501 0.2345 2.7298 O 0 0 0 0 0 0 1.2874 1.7064 0.6398 N 0 0 1 0 0 0 1.9857 2.6351 -0.2531 C 0 0 0 0 0 0 1.0102 2.8841 -1.4021 C 0 0 0 0 0 0 0.2199 1.5812 -1.4787 C 0 0 0 0 0 0 0.0979 1.1252 -0.0104 C 0 0 2 0 0 0 0.1531 0.0371 0.0264 H 0 0 0 0 0 0 -1.2350 1.5112 0.6609 C 0 0 0 0 0 0 -2.2355 1.7095 -0.0264 O 0 0 0 0 0 0 -1.2115 1.5763 2.0018 N 0 0 0 0 0 0 -2.2396 1.8976 2.9263 C 0 0 0 0 0 0 -1.9949 1.5953 4.2825 C 0 0 0 0 0 0 -2.9574 1.8922 5.2660 C 0 0 0 0 0 0 -4.1721 2.5005 4.9024 C 0 0 0 0 0 0 -4.4226 2.8161 3.5532 C 0 0 0 0 0 0 -3.4603 2.5197 2.5685 C 0 0 0 0 0 0 -5.0971 2.7831 5.8624 O 0 0 0 0 0 0 5.5296 -4.1994 -0.7160 H 0 0 0 0 0 0 4.1783 -4.2328 -1.8556 H 0 0 0 0 0 0 5.5499 -3.1645 -2.1493 H 0 0 0 0 0 0 5.8370 -1.0605 -0.8401 H 0 0 0 0 0 0 4.7121 0.7311 0.4812 H 0 0 0 0 0 0 1.3683 -1.8844 1.2062 H 0 0 0 0 0 0 2.4788 -3.6843 -0.1118 H 0 0 0 0 0 0 2.2590 3.5488 0.2772 H 0 0 0 0 0 0 2.9010 2.1698 -0.6201 H 0 0 0 0 0 0 0.3403 3.7075 -1.1485 H 0 0 0 0 0 0 1.5110 3.1345 -2.3378 H 0 0 0 0 0 0 0.7843 0.8379 -2.0427 H 0 0 0 0 0 0 -0.7331 1.7107 -1.9935 H 0 0 0 0 0 0 -0.3217 1.2984 2.4060 H 0 0 0 0 0 0 -1.0662 1.1287 4.5794 H 0 0 0 0 0 0 -2.7624 1.6532 6.3011 H 0 0 0 0 0 0 -5.3474 3.2882 3.2577 H 0 0 0 0 0 0 -3.6799 2.7858 1.5461 H 0 0 0 0 0 0 -5.8802 3.1886 5.5247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC00804384 > 15_R_11_17_14_16 > -17.3244 > 7.98629e-05 > 1 > 11_S_8_15_12 > 15_R_11_17_14_16 > 11_S_8_15_12 > 15_R_11_17_14_16 > ZINC00804384-551 $$$$ ZINC00804424 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.0312 1.0673 0.0119 C 0 0 0 0 0 0 4.3991 0.7716 -0.1460 C 0 0 0 0 0 0 4.8181 -0.1057 -1.1647 C 0 0 0 0 0 0 3.8682 -0.6894 -2.0219 C 0 0 0 0 0 0 2.5006 -0.3944 -1.8651 C 0 0 0 0 0 0 2.0712 0.4921 -0.8552 C 0 0 0 0 0 0 0.6752 0.7257 -0.7528 N 0 0 0 0 0 0 0.0077 1.7147 -0.1391 C 0 0 0 0 0 0 0.5439 2.6532 0.4477 O 0 0 0 0 0 0 -1.5294 1.6599 -0.2195 C 0 0 2 0 0 0 -1.8209 2.2516 -1.0869 H 0 0 0 0 0 0 -2.2025 2.2665 1.0272 C 0 0 0 0 0 0 -3.5112 1.4989 1.1679 C 0 0 0 0 0 0 -3.1412 0.0994 0.6870 C 0 0 0 0 0 0 -2.1243 0.3106 -0.3493 N 0 0 1 0 0 0 -2.3662 -0.3859 -1.9124 S 0 0 0 0 0 0 -1.1265 -0.1704 -2.6713 O 0 0 0 0 0 0 -2.8879 -1.7423 -1.6996 O 0 0 0 0 0 0 -3.6667 0.6255 -2.6248 C 0 0 0 0 0 0 -5.0163 0.2986 -2.3846 C 0 0 0 0 0 0 -6.0371 1.0985 -2.9380 C 0 0 0 0 0 0 -5.7056 2.2152 -3.7310 C 0 0 0 0 0 0 -4.3550 2.5332 -3.9769 C 0 0 0 0 0 0 -3.3309 1.7358 -3.4259 C 0 0 0 0 0 0 -6.6862 2.9827 -4.2583 F 0 0 0 0 0 0 6.1393 -0.3981 -1.3260 O 0 0 0 0 0 0 2.7408 1.7335 0.8100 H 0 0 0 0 0 0 5.1146 1.2237 0.5242 H 0 0 0 0 0 0 4.1883 -1.3654 -2.8012 H 0 0 0 0 0 0 1.7836 -0.8515 -2.5324 H 0 0 0 0 0 0 0.0791 0.1050 -1.2914 H 0 0 0 0 0 0 -1.5900 2.1063 1.9169 H 0 0 0 0 0 0 -2.3592 3.3413 0.9296 H 0 0 0 0 0 0 -4.2701 1.9306 0.5138 H 0 0 0 0 0 0 -3.8998 1.5071 2.1870 H 0 0 0 0 0 0 -4.0025 -0.4537 0.3107 H 0 0 0 0 0 0 -2.6997 -0.4871 1.4941 H 0 0 0 0 0 0 -5.2598 -0.5654 -1.7835 H 0 0 0 0 0 0 -7.0751 0.8575 -2.7610 H 0 0 0 0 0 0 -4.1100 3.3872 -4.5916 H 0 0 0 0 0 0 -2.2928 1.9682 -3.6154 H 0 0 0 0 0 0 6.7024 0.0437 -0.7100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00804424 > 10_S_15_8_12_11 > -18.6585 > 7.44494e-05 > 1 > 10_S_15_8_12_11 > 15_R_16_10_14 > 10_S_15_8_12_11 > 15_R_16_10_14 > ZINC00804424-552 $$$$ ZINC00806199 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.5662 -0.0656 2.8770 C 0 0 0 0 0 0 5.6171 0.5318 1.8253 C 0 0 0 0 0 0 5.8259 1.9814 1.6237 N 0 0 0 0 0 0 5.8262 2.8495 2.8201 C 0 0 0 0 0 0 4.5220 2.7484 3.6301 C 0 0 0 0 0 0 5.3920 2.6738 0.0898 S 0 0 0 0 0 0 5.6716 1.6834 -0.9593 O 0 0 0 0 0 0 5.9496 4.0332 0.0275 O 0 0 0 0 0 0 3.6390 2.8530 0.1845 C 0 0 0 0 0 0 2.8011 1.7045 0.1151 C 0 0 0 0 0 0 1.4714 2.0225 0.2277 C 0 0 0 0 0 0 1.2463 3.7540 0.4287 S 0 0 0 0 0 0 2.9646 4.0331 0.3396 C 0 0 0 0 0 0 0.2891 1.1371 0.2512 C 0 0 0 0 0 0 0.4348 -0.0460 0.5510 O 0 0 0 0 0 0 -0.8748 1.6910 -0.1332 N 0 0 0 0 0 0 -2.1751 1.1172 -0.2102 C 0 0 0 0 0 0 -3.1580 1.8471 -0.9134 C 0 0 0 0 0 0 -4.4731 1.3553 -1.0225 C 0 0 0 0 0 0 -4.8199 0.1298 -0.4244 C 0 0 0 0 0 0 -3.8522 -0.6031 0.2856 C 0 0 0 0 0 0 -2.5356 -0.1117 0.3977 C 0 0 0 0 0 0 -4.1996 -1.7880 0.8644 O 0 0 0 0 0 0 7.6070 0.1541 2.6365 H 0 0 0 0 0 0 6.3618 0.3089 3.8795 H 0 0 0 0 0 0 6.4609 -1.1502 2.9128 H 0 0 0 0 0 0 4.5772 0.3422 2.0926 H 0 0 0 0 0 0 5.7870 0.0130 0.8810 H 0 0 0 0 0 0 6.6808 2.6002 3.4490 H 0 0 0 0 0 0 5.9867 3.8849 2.5176 H 0 0 0 0 0 0 4.5442 3.4388 4.4736 H 0 0 0 0 0 0 3.6508 3.0020 3.0270 H 0 0 0 0 0 0 4.3684 1.7496 4.0378 H 0 0 0 0 0 0 3.1929 0.7051 -0.0075 H 0 0 0 0 0 0 3.3948 5.0225 0.4099 H 0 0 0 0 0 0 -0.8020 2.6498 -0.4330 H 0 0 0 0 0 0 -2.9132 2.7895 -1.3816 H 0 0 0 0 0 0 -5.2185 1.9168 -1.5662 H 0 0 0 0 0 0 -5.8285 -0.2489 -0.5083 H 0 0 0 0 0 0 -1.8159 -0.6858 0.9596 H 0 0 0 0 0 0 -3.4723 -2.2308 1.2749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC00806199 > -5.90858 > 0.000105781 > 1 > ZINC00806199-553 $$$$ ZINC00806331 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4530 -0.1735 -0.3903 C 0 0 0 0 0 0 -1.1883 -0.7888 -0.5833 O 0 0 0 0 0 0 -0.0493 -0.0979 -0.2214 C 0 0 0 0 0 0 -0.0872 1.2148 0.3123 C 0 0 0 0 0 0 1.0949 1.8671 0.7011 C 0 0 0 0 0 0 2.3309 1.2136 0.5768 C 0 0 0 0 0 0 2.3961 -0.0967 0.0562 C 0 0 0 0 0 0 1.2096 -0.7427 -0.3728 C 0 0 0 0 0 0 1.3309 -2.0107 -0.8977 O 0 0 0 0 0 0 0.6442 -2.2690 -2.1158 C 0 0 0 0 0 0 3.7505 -0.7991 -0.0664 C 0 0 2 0 0 0 3.5973 -1.8744 -0.1517 H 0 0 0 0 0 0 4.6481 -0.5305 1.1181 C 0 0 0 0 0 0 4.5549 -0.8211 2.5211 C 0 0 0 0 0 0 5.6074 -0.3366 3.1942 N 0 0 0 0 0 0 6.4067 0.2305 2.2665 N 0 0 0 0 0 0 7.2893 0.6692 2.4880 H 0 0 0 0 0 0 5.8398 0.1114 1.0324 C 0 0 0 0 0 0 6.3662 0.5576 -0.1331 O 0 0 0 0 0 0 5.7063 0.2610 -1.3067 C 0 0 0 0 0 0 4.4997 -0.3677 -1.3283 C 0 0 0 0 0 0 3.8586 -0.6838 -2.5658 C 0 0 0 0 0 0 3.3932 -0.9216 -3.6011 N 0 0 0 0 0 0 6.4196 0.6774 -2.4181 N 0 0 0 0 0 0 3.5215 -1.5191 3.2855 C 0 0 0 0 0 0 3.3209 -1.5042 4.6431 C 0 0 0 0 0 0 2.2153 -2.3039 5.0598 C 0 0 0 0 0 0 1.5865 -2.9251 4.0126 C 0 0 0 0 0 0 2.3473 -2.5411 2.4921 S 0 0 0 0 0 0 -3.2373 -0.8595 -0.7101 H 0 0 0 0 0 0 -2.6282 0.0585 0.6611 H 0 0 0 0 0 0 -2.5493 0.7357 -0.9852 H 0 0 0 0 0 0 -1.0160 1.7475 0.4414 H 0 0 0 0 0 0 1.0521 2.8670 1.1079 H 0 0 0 0 0 0 3.2303 1.7231 0.8916 H 0 0 0 0 0 0 1.2180 -2.9833 -2.7059 H 0 0 0 0 0 0 -0.3329 -2.7132 -1.9262 H 0 0 0 0 0 0 0.5154 -1.3709 -2.7224 H 0 0 0 0 0 0 6.0900 0.5525 -3.3674 H 0 0 0 0 0 0 7.3110 1.1448 -2.3254 H 0 0 0 0 0 0 3.9317 -0.9459 5.3376 H 0 0 0 0 0 0 1.9276 -2.3921 6.0976 H 0 0 0 0 0 0 0.7291 -3.5822 4.0333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00806331 > 11_S_13_21_7_12 > 56.1127 > 0.00015592 > 1 > 11_S_13_21_7_12 > 11_S_13_21_7_12 > ZINC00806331-554 $$$$ ZINC00806331 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.4605 -0.2863 -0.4574 C 0 0 0 0 0 0 -1.1835 -0.9031 -0.5179 O 0 0 0 0 0 0 -0.0648 -0.1418 -0.2455 C 0 0 0 0 0 0 -0.1326 1.2327 0.0944 C 0 0 0 0 0 0 1.0344 1.9574 0.3913 C 0 0 0 0 0 0 2.2837 1.3173 0.3677 C 0 0 0 0 0 0 2.3763 -0.0531 0.0433 C 0 0 0 0 0 0 1.2057 -0.7768 -0.2924 C 0 0 0 0 0 0 1.3430 -2.1024 -0.6354 O 0 0 0 0 0 0 0.7560 -2.4912 -1.8709 C 0 0 0 0 0 0 3.7447 -0.7330 0.0296 C 0 0 2 0 0 0 3.6163 -1.8144 -0.0036 H 0 0 0 0 0 0 4.5609 -0.3857 1.2443 C 0 0 0 0 0 0 4.4234 -0.6232 2.5840 C 0 0 0 0 0 0 5.5270 -0.0541 3.1855 N 0 0 0 0 0 0 6.3791 0.5248 2.3106 N 0 0 0 0 0 0 5.7009 -0.0526 4.1812 H 0 0 0 0 0 0 5.7864 0.3089 1.1497 C 0 0 0 0 0 0 6.3648 0.7244 -0.0191 O 0 0 0 0 0 0 5.7449 0.3192 -1.1857 C 0 0 0 0 0 0 4.5564 -0.3511 -1.2129 C 0 0 0 0 0 0 3.9807 -0.7691 -2.4523 C 0 0 0 0 0 0 3.5563 -1.1004 -3.4795 N 0 0 0 0 0 0 6.4822 0.6804 -2.3021 N 0 0 0 0 0 0 3.4006 -1.3184 3.3302 C 0 0 0 0 0 0 3.5433 -2.4657 4.0675 C 0 0 0 0 0 0 2.3314 -2.8825 4.6937 C 0 0 0 0 0 0 1.2829 -2.0401 4.4312 C 0 0 0 0 0 0 1.7654 -0.7144 3.4084 S 0 0 0 0 0 0 -3.2263 -1.0246 -0.6947 H 0 0 0 0 0 0 -2.6718 0.0969 0.5418 H 0 0 0 0 0 0 -2.5477 0.5228 -1.1838 H 0 0 0 0 0 0 -1.0726 1.7595 0.1388 H 0 0 0 0 0 0 0.9703 3.0049 0.6480 H 0 0 0 0 0 0 3.1736 1.8817 0.6090 H 0 0 0 0 0 0 1.3628 -3.2735 -2.3262 H 0 0 0 0 0 0 -0.2427 -2.8994 -1.7164 H 0 0 0 0 0 0 0.6945 -1.6667 -2.5836 H 0 0 0 0 0 0 6.1965 0.4805 -3.2523 H 0 0 0 0 0 0 7.3574 1.1779 -2.2038 H 0 0 0 0 0 0 4.4656 -3.0191 4.1694 H 0 0 0 0 0 0 2.2727 -3.7737 5.3024 H 0 0 0 0 0 0 0.2580 -2.1144 4.7660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 M END > ZINC00806331 > 11_S_13_21_7_12 > 56.1036 > 8.29251e-05 > 1 > 11_S_13_21_7_12 > 11_S_13_21_7_12 > ZINC00806331-555 $$$$ ZINC00808721 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.8524 2.2412 -2.7629 C 0 0 0 0 0 0 1.9836 1.8652 -1.5795 C 0 0 0 0 0 0 1.2008 2.6099 -0.7892 C 0 0 0 0 0 0 0.4707 1.7257 0.1896 C 0 0 2 0 0 0 0.8571 1.7973 1.6362 C 0 0 0 0 0 0 1.5045 0.6851 1.9950 C 0 0 0 0 0 0 1.6632 -0.1875 0.9609 O 0 0 0 0 0 0 1.0634 0.3417 -0.1927 C 0 0 2 0 0 0 1.9471 0.5398 -1.2602 O 0 0 0 0 0 0 -0.1096 -0.4981 -0.6239 C 0 0 0 0 0 0 -0.1052 -1.8322 -1.0691 C 0 0 0 0 0 0 -1.3363 -2.4258 -1.4274 C 0 0 0 0 0 0 -2.5426 -1.6906 -1.3382 C 0 0 0 0 0 0 -2.5341 -0.3511 -0.8896 C 0 0 0 0 0 0 -1.2993 0.2233 -0.5384 C 0 0 0 0 0 0 -1.0360 1.5808 -0.0476 C 0 0 0 0 0 0 -1.8577 2.4699 0.1681 O 0 0 0 0 0 0 1.9762 0.2669 3.2233 N 0 0 0 0 0 0 0.3907 2.8142 2.5179 C 0 0 0 0 0 0 0.0332 3.5912 3.2969 N 0 0 0 0 0 0 0.9140 4.0481 -0.9790 C 0 0 0 0 0 0 1.1778 4.6674 -2.0093 O 0 0 0 0 0 0 0.3076 4.5932 0.0838 O 0 0 0 0 0 0 -0.1778 5.9268 0.0029 C 0 0 0 0 0 0 -0.3450 6.5251 1.4081 C 0 0 0 0 0 0 1.0122 6.7121 2.1054 C 0 0 0 0 0 0 -1.1114 7.8539 1.3478 C 0 0 0 0 0 0 3.5257 3.0577 -2.5005 H 0 0 0 0 0 0 3.4538 1.3910 -3.0854 H 0 0 0 0 0 0 2.2338 2.5619 -3.6016 H 0 0 0 0 0 0 0.8214 -2.3846 -1.1342 H 0 0 0 0 0 0 -1.3569 -3.4497 -1.7727 H 0 0 0 0 0 0 -3.4771 -2.1572 -1.6154 H 0 0 0 0 0 0 -3.4492 0.2204 -0.8168 H 0 0 0 0 0 0 2.4339 -0.6290 3.3324 H 0 0 0 0 0 0 1.8882 0.8151 4.0702 H 0 0 0 0 0 0 0.4944 6.5585 -0.5805 H 0 0 0 0 0 0 -1.1359 5.9106 -0.5182 H 0 0 0 0 0 0 -0.9442 5.8319 2.0004 H 0 0 0 0 0 0 1.6475 7.4111 1.5610 H 0 0 0 0 0 0 0.8830 7.0943 3.1183 H 0 0 0 0 0 0 1.5508 5.7676 2.1836 H 0 0 0 0 0 0 -2.0935 7.7200 0.8931 H 0 0 0 0 0 0 -1.2674 8.2631 2.3465 H 0 0 0 0 0 0 -0.5720 8.5991 0.7622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 8 1 0 0 0 4 16 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC00808721 > 4_R_16_8_3_5 > 8_S_7_9_4_10 > 11.5641 > 0.000113816 > 1 > 4_R_16_8_3_5 > 8_S_7_9_4_10 > 4_R_16_8_3_5 > 8_S_7_9_4_10 > ZINC00808721-556 $$$$ ZINC00809403 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.2576 10.7754 -4.1371 C 0 0 0 0 0 0 4.0520 10.1211 -2.8942 O 0 0 0 0 0 0 4.0268 8.7431 -2.8755 C 0 0 0 0 0 0 3.8068 8.1341 -1.6256 C 0 0 0 0 0 0 3.7642 6.7311 -1.5015 C 0 0 0 0 0 0 3.9450 5.9292 -2.6473 C 0 0 0 0 0 0 4.1663 6.5103 -3.9096 C 0 0 0 0 0 0 4.2071 7.9232 -4.0181 C 0 0 0 0 0 0 4.3311 5.6419 -4.9672 O 0 0 0 0 0 0 4.5534 6.1887 -6.2585 C 0 0 0 0 0 0 3.5310 6.0843 -0.1404 C 0 0 1 0 0 0 3.4069 6.8718 0.6049 H 0 0 0 0 0 0 2.2728 5.2215 -0.0935 C 0 0 0 0 0 0 2.3251 3.8952 0.1445 C 0 0 0 0 0 0 1.1177 3.0742 0.1767 C 0 0 0 0 0 0 1.1421 1.6804 0.3951 C 0 0 0 0 0 0 -0.0622 0.9498 0.4049 C 0 0 0 0 0 0 -1.2881 1.6113 0.1959 C 0 0 0 0 0 0 -1.3096 3.0030 -0.0223 C 0 0 0 0 0 0 -0.1077 3.7391 -0.0329 C 0 0 0 0 0 0 -0.1574 5.1000 -0.2418 O 0 0 0 0 0 0 0.9538 5.9054 -0.2614 C 0 0 0 0 0 0 0.8441 7.1238 -0.3857 O 0 0 0 0 0 0 3.5054 3.2321 0.3927 O 0 0 0 0 0 0 4.6757 3.9393 0.5231 C 0 0 0 0 0 0 4.7413 5.2708 0.2915 C 0 0 0 0 0 0 5.9588 5.9992 0.4598 C 0 0 0 0 0 0 6.9614 6.5540 0.6303 N 0 0 0 0 0 0 5.7279 3.1307 0.9079 N 0 0 0 0 0 0 5.2260 10.5174 -4.5678 H 0 0 0 0 0 0 3.4673 10.5349 -4.8495 H 0 0 0 0 0 0 4.2434 11.8540 -3.9816 H 0 0 0 0 0 0 3.6627 8.7622 -0.7581 H 0 0 0 0 0 0 3.9152 4.8520 -2.5658 H 0 0 0 0 0 0 4.3764 8.3793 -4.9786 H 0 0 0 0 0 0 5.4701 6.7792 -6.2889 H 0 0 0 0 0 0 4.6606 5.3776 -6.9786 H 0 0 0 0 0 0 3.7133 6.8057 -6.5802 H 0 0 0 0 0 0 2.0804 1.1688 0.5533 H 0 0 0 0 0 0 -0.0453 -0.1180 0.5716 H 0 0 0 0 0 0 -2.2127 1.0521 0.2028 H 0 0 0 0 0 0 -2.2507 3.5095 -0.1815 H 0 0 0 0 0 0 6.6766 3.4688 1.0140 H 0 0 0 0 0 0 5.6064 2.1343 1.0274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00809403 > 11_R_13_26_5_12 > 42.9661 > 4.3978e-05 > 1 > 11_R_13_26_5_12 > 11_R_13_26_5_12 > ZINC00809403-557 $$$$ ZINC00809405 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -2.4584 6.6423 -4.1081 C 0 0 0 0 0 0 -2.1830 6.0076 -2.8686 O 0 0 0 0 0 0 -2.0469 4.6361 -2.8508 C 0 0 0 0 0 0 -1.7607 4.0476 -1.6045 C 0 0 0 0 0 0 -1.6036 2.6527 -1.4816 C 0 0 0 0 0 0 -1.7358 1.8380 -2.6250 C 0 0 0 0 0 0 -2.0212 2.3985 -3.8838 C 0 0 0 0 0 0 -2.1770 3.8035 -3.9911 C 0 0 0 0 0 0 -2.1309 1.5189 -4.9392 O 0 0 0 0 0 0 -2.4150 2.0451 -6.2270 C 0 0 0 0 0 0 -1.2996 2.0277 -0.1243 C 0 0 2 0 0 0 -1.2285 2.8232 0.6194 H 0 0 0 0 0 0 0.0244 1.2689 -0.0959 C 0 0 0 0 0 0 0.0823 -0.0571 0.1423 C 0 0 0 0 0 0 1.3522 -0.7784 0.1567 C 0 0 0 0 0 0 1.4431 -2.1695 0.3749 C 0 0 0 0 0 0 2.7022 -2.8009 0.3670 C 0 0 0 0 0 0 3.8678 -2.0431 0.1407 C 0 0 0 0 0 0 3.7742 -0.6543 -0.0772 C 0 0 0 0 0 0 2.5170 -0.0173 -0.0702 C 0 0 0 0 0 0 2.4541 1.3431 -0.2792 O 0 0 0 0 0 0 1.2816 2.0565 -0.2824 C 0 0 0 0 0 0 1.2913 3.2797 -0.4078 O 0 0 0 0 0 0 -1.0371 -0.8127 0.4072 O 0 0 0 0 0 0 -2.2585 -0.2018 0.5547 C 0 0 0 0 0 0 -2.4343 1.1199 0.3246 C 0 0 0 0 0 0 -3.7038 1.7481 0.5107 C 0 0 0 0 0 0 -4.7452 2.2207 0.6960 N 0 0 0 0 0 0 -3.2366 -1.0922 0.9543 N 0 0 0 0 0 0 -3.4090 6.3070 -4.5249 H 0 0 0 0 0 0 -2.5287 7.7187 -3.9524 H 0 0 0 0 0 0 -1.6617 6.4656 -4.8320 H 0 0 0 0 0 0 -1.6551 4.6859 -0.7389 H 0 0 0 0 0 0 -1.6183 0.7668 -2.5444 H 0 0 0 0 0 0 -2.3963 4.2438 -4.9488 H 0 0 0 0 0 0 -3.3765 2.5600 -6.2439 H 0 0 0 0 0 0 -1.6319 2.7274 -6.5605 H 0 0 0 0 0 0 -2.4670 1.2275 -6.9459 H 0 0 0 0 0 0 0.5513 -2.7547 0.5463 H 0 0 0 0 0 0 2.7736 -3.8664 0.5335 H 0 0 0 0 0 0 4.8344 -2.5262 0.1340 H 0 0 0 0 0 0 4.6692 -0.0740 -0.2497 H 0 0 0 0 0 0 -3.0338 -2.0754 1.0716 H 0 0 0 0 0 0 -4.2078 -0.8314 1.0741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00809405 > 11_S_13_26_5_12 > 42.9661 > 4.75217e-05 > 1 > 11_S_13_26_5_12 > 11_S_13_26_5_12 > ZINC00809405-558 $$$$ ZINC00809456 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.5586 3.6977 5.3187 C 0 0 0 0 0 0 7.7923 4.9430 4.8547 C 0 0 0 0 0 0 7.0261 4.6546 3.6926 O 0 0 0 0 0 0 5.7694 4.1608 3.8052 C 0 0 0 0 0 0 5.2142 3.9835 4.8918 O 0 0 0 0 0 0 5.1194 3.8470 2.4939 C 0 0 0 0 0 0 5.4419 4.4499 1.3113 C 0 0 0 0 0 0 4.7863 4.1627 0.1369 O 0 0 0 0 0 0 3.7343 3.2812 0.1303 C 0 0 0 0 0 0 3.0377 3.0416 -1.1419 C 0 0 0 0 0 0 3.3568 3.6057 -2.1874 O 0 0 0 0 0 0 1.9340 2.0788 -1.0942 C 0 0 0 0 0 0 1.6113 1.4855 0.0736 C 0 0 0 0 0 0 2.2916 1.7311 1.2443 O 0 0 0 0 0 0 3.3393 2.6244 1.2364 C 0 0 0 0 0 0 4.0104 2.7917 2.5819 C 0 0 1 0 0 0 3.2461 3.1954 3.2479 H 0 0 0 0 0 0 4.4744 1.4470 3.1380 C 0 0 0 0 0 0 5.4705 0.7051 2.4646 C 0 0 0 0 0 0 5.8999 -0.5343 2.9780 C 0 0 0 0 0 0 5.3383 -1.0381 4.1659 C 0 0 0 0 0 0 4.3470 -0.3025 4.8414 C 0 0 0 0 0 0 3.9151 0.9368 4.3297 C 0 0 0 0 0 0 5.7521 -2.2290 4.6580 F 0 0 0 0 0 0 0.5128 0.4554 0.2420 C 0 0 0 0 0 0 0.4368 -0.3931 -0.8858 O 0 0 0 0 0 0 6.4015 5.4202 1.0970 N 0 0 0 0 0 0 7.8746 2.8957 5.5988 H 0 0 0 0 0 0 9.2128 3.3224 4.5317 H 0 0 0 0 0 0 9.1756 3.9248 6.1879 H 0 0 0 0 0 0 8.5005 5.7337 4.6067 H 0 0 0 0 0 0 7.1629 5.3322 5.6567 H 0 0 0 0 0 0 1.3972 1.8600 -2.0054 H 0 0 0 0 0 0 5.9102 1.0849 1.5534 H 0 0 0 0 0 0 6.6617 -1.1020 2.4649 H 0 0 0 0 0 0 3.9225 -0.6910 5.7551 H 0 0 0 0 0 0 3.1602 1.4972 4.8625 H 0 0 0 0 0 0 -0.4396 0.9717 0.3691 H 0 0 0 0 0 0 0.6839 -0.1385 1.1414 H 0 0 0 0 0 0 1.1631 -0.9993 -0.8603 H 0 0 0 0 0 0 6.6327 5.7195 0.1597 H 0 0 0 0 0 0 7.0901 5.6235 1.8110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC00809456 > 16_S_15_6_18_17 > 20.3025 > 9.57954e-05 > 1 > 16_S_15_6_18_17 > 16_S_15_6_18_17 > ZINC00809456-559 $$$$ ZINC00809473 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5448 -2.0278 -1.7234 C 0 0 0 0 0 0 -2.8220 -2.4687 -0.4441 C 0 0 0 0 0 0 -1.5459 -1.8496 -0.3529 O 0 0 0 0 0 0 -1.4174 -0.6280 0.2193 C 0 0 0 0 0 0 -2.3601 -0.0262 0.7385 O 0 0 0 0 0 0 -0.0276 -0.0791 0.1637 C 0 0 0 0 0 0 1.0989 -0.8509 0.1466 C 0 0 0 0 0 0 2.3629 -0.3082 0.1385 O 0 0 0 0 0 0 2.5296 1.0542 0.1530 C 0 0 0 0 0 0 3.8999 1.5869 0.1330 C 0 0 0 0 0 0 4.8937 0.8621 0.1393 O 0 0 0 0 0 0 4.0198 3.0479 0.1042 C 0 0 0 0 0 0 2.9078 3.8091 0.1117 C 0 0 0 0 0 0 1.6391 3.2743 0.1453 O 0 0 0 0 0 0 1.4882 1.9063 0.1603 C 0 0 0 0 0 0 0.0455 1.4521 0.1639 C 0 0 1 0 0 0 -0.3664 1.7787 1.1199 H 0 0 0 0 0 0 -0.7491 2.1265 -0.9521 C 0 0 0 0 0 0 -0.4058 1.9017 -2.3036 C 0 0 0 0 0 0 -1.1308 2.5304 -3.3339 C 0 0 0 0 0 0 -2.2041 3.3857 -3.0193 C 0 0 0 0 0 0 -2.5529 3.6104 -1.6739 C 0 0 0 0 0 0 -1.8275 2.9831 -0.6428 C 0 0 0 0 0 0 2.8999 5.3211 0.0500 C 0 0 0 0 0 0 1.8656 5.7650 -0.8004 O 0 0 0 0 0 0 1.1699 -2.2305 0.1675 N 0 0 0 0 0 0 -2.9568 -2.2670 -2.6095 H 0 0 0 0 0 0 -4.5090 -2.5274 -1.8152 H 0 0 0 0 0 0 -3.7277 -0.9525 -1.7217 H 0 0 0 0 0 0 -2.6750 -3.5486 -0.4637 H 0 0 0 0 0 0 -3.4289 -2.2551 0.4374 H 0 0 0 0 0 0 5.0071 3.4821 0.0641 H 0 0 0 0 0 0 0.4167 1.2470 -2.5545 H 0 0 0 0 0 0 -0.8631 2.3574 -4.3662 H 0 0 0 0 0 0 -2.7607 3.8682 -3.8097 H 0 0 0 0 0 0 -3.3794 4.2627 -1.4318 H 0 0 0 0 0 0 -2.1094 3.1561 0.3861 H 0 0 0 0 0 0 2.7404 5.7179 1.0535 H 0 0 0 0 0 0 3.8570 5.7029 -0.3083 H 0 0 0 0 0 0 1.1199 5.1899 -0.6852 H 0 0 0 0 0 0 0.3425 -2.7803 -0.0280 H 0 0 0 0 0 0 2.0534 -2.6981 0.0186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00809473 > 16_S_15_6_18_17 > 20.782 > 7.70895e-05 > 1 > 16_S_15_6_18_17 > 16_S_15_6_18_17 > ZINC00809473-560 $$$$ ZINC00809474 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.3424 1.8480 -1.2229 C 0 0 0 0 0 0 -3.2199 2.8479 -0.9343 C 0 0 0 0 0 0 -2.0892 2.1416 -0.4565 O 0 0 0 0 0 0 -0.9249 2.7928 -0.2646 C 0 0 0 0 0 0 -0.8066 4.0123 -0.4219 O 0 0 0 0 0 0 0.1903 1.8804 0.1470 C 0 0 0 0 0 0 1.3198 2.3563 0.7456 C 0 0 0 0 0 0 2.3433 1.5350 1.1562 O 0 0 0 0 0 0 2.2473 0.1766 0.9854 C 0 0 0 0 0 0 3.3627 -0.6608 1.4494 C 0 0 0 0 0 0 4.3606 -0.1900 1.9944 O 0 0 0 0 0 0 3.2191 -2.1007 1.2210 C 0 0 0 0 0 0 2.1097 -2.5784 0.6177 C 0 0 0 0 0 0 1.0801 -1.7617 0.2088 O 0 0 0 0 0 0 1.1839 -0.4018 0.3973 C 0 0 0 0 0 0 -0.0041 0.3793 -0.1215 C 0 0 2 0 0 0 -0.8498 0.0637 0.4908 H 0 0 0 0 0 0 -0.3050 0.0194 -1.5754 C 0 0 0 0 0 0 0.5596 0.4458 -2.6074 C 0 0 0 0 0 0 0.2813 0.1153 -3.9476 C 0 0 0 0 0 0 -0.8612 -0.6444 -4.2636 C 0 0 0 0 0 0 -1.7249 -1.0749 -3.2383 C 0 0 0 0 0 0 -1.4469 -0.7456 -1.8977 C 0 0 0 0 0 0 1.8278 -4.0402 0.3222 C 0 0 0 0 0 0 2.7832 -4.8944 0.9219 O 0 0 0 0 0 0 1.6042 3.6752 1.0414 N 0 0 0 0 0 0 -4.0327 1.1229 -1.9762 H 0 0 0 0 0 0 -4.6210 1.3007 -0.3224 H 0 0 0 0 0 0 -5.2306 2.3586 -1.5945 H 0 0 0 0 0 0 -3.5403 3.5790 -0.1908 H 0 0 0 0 0 0 -2.9630 3.3928 -1.8442 H 0 0 0 0 0 0 4.0165 -2.7535 1.5431 H 0 0 0 0 0 0 1.4386 1.0300 -2.3741 H 0 0 0 0 0 0 0.9449 0.4461 -4.7335 H 0 0 0 0 0 0 -1.0746 -0.8967 -5.2922 H 0 0 0 0 0 0 -2.6018 -1.6576 -3.4804 H 0 0 0 0 0 0 -2.1176 -1.0778 -1.1185 H 0 0 0 0 0 0 0.8314 -4.2940 0.6868 H 0 0 0 0 0 0 1.8287 -4.1898 -0.7584 H 0 0 0 0 0 0 2.5742 -5.7906 0.7020 H 0 0 0 0 0 0 1.0170 4.4127 0.6646 H 0 0 0 0 0 0 2.5220 3.9543 1.3580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 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 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00809474 > 16_R_15_6_18_17 > 21.9011 > 6.1024e-05 > 1 > 16_R_15_6_18_17 > 16_R_15_6_18_17 > ZINC00809474-561 $$$$ ZINC00809825 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.3498 13.0286 -2.8367 C 0 0 0 0 0 0 3.2302 12.1535 -1.6088 C 0 0 0 0 0 0 3.0925 12.6982 -0.3259 C 0 0 0 0 0 0 2.9848 11.7830 0.7289 C 0 0 0 0 0 0 3.0138 10.4572 0.5237 N 0 0 0 0 0 0 3.1492 10.0602 -0.7351 C 0 0 0 0 0 0 3.2547 10.8292 -1.8086 N 0 0 0 0 0 0 3.1667 8.3223 -1.0563 S 0 0 0 0 0 0 3.4322 7.6870 0.6196 C 0 0 0 0 0 0 3.6654 6.2006 0.5490 C 0 0 0 0 0 0 4.9332 5.8072 0.4685 N 0 0 0 0 0 0 5.0299 4.5014 0.3578 C 0 0 0 0 0 0 4.0734 3.5990 0.3480 N 0 0 0 0 0 0 2.8737 4.1539 0.4412 C 0 0 0 0 0 0 2.5782 5.4337 0.5498 N 0 0 0 0 0 0 1.7645 3.3413 0.4309 N 0 0 0 0 0 0 1.5454 2.0270 0.2285 C 0 0 0 0 0 0 2.4005 1.0331 0.7510 C 0 0 0 0 0 0 2.1223 -0.3298 0.5359 C 0 0 0 0 0 0 0.9876 -0.7291 -0.1960 C 0 0 0 0 0 0 0.1248 0.2688 -0.7118 C 0 0 0 0 0 0 0.4022 1.6327 -0.4963 C 0 0 0 0 0 0 0.7938 -2.0832 -0.3577 O 0 0 0 0 0 0 -0.3312 -2.5137 -1.1095 C 0 0 0 0 0 0 6.2965 4.0208 0.2615 N 0 0 0 0 0 0 2.3647 13.2040 -3.2684 H 0 0 0 0 0 0 3.7967 13.9909 -2.5877 H 0 0 0 0 0 0 3.9742 12.5496 -3.5915 H 0 0 0 0 0 0 3.0672 13.7637 -0.1504 H 0 0 0 0 0 0 2.8746 12.1187 1.7495 H 0 0 0 0 0 0 2.5650 7.9056 1.2434 H 0 0 0 0 0 0 4.2960 8.1776 1.0697 H 0 0 0 0 0 0 0.9356 3.9090 0.3941 H 0 0 0 0 0 0 3.2766 1.3056 1.3208 H 0 0 0 0 0 0 2.7881 -1.0789 0.9376 H 0 0 0 0 0 0 -0.7581 0.0154 -1.2772 H 0 0 0 0 0 0 -0.2713 2.3729 -0.9026 H 0 0 0 0 0 0 -1.2659 -2.1975 -0.6444 H 0 0 0 0 0 0 -0.2921 -2.1416 -2.1342 H 0 0 0 0 0 0 -0.3380 -3.6027 -1.1547 H 0 0 0 0 0 0 6.4268 3.0295 0.3711 H 0 0 0 0 0 0 7.0519 4.6520 0.4657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 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 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00809825 > -341.086 > 0.0001384 > 1 > ZINC00809825-562 $$$$ ZINC00819629 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.5215 5.7146 -2.5868 C 0 0 0 0 0 0 6.8547 4.3692 -3.0787 N 0 0 2 0 0 0 5.7457 3.6479 -3.7566 C 0 0 1 0 0 0 5.3448 4.3388 -4.4994 H 0 0 0 0 0 0 6.2911 2.4599 -4.5738 C 0 0 0 0 0 0 7.0811 1.4485 -3.7273 C 0 0 2 0 0 0 6.4471 1.0667 -2.9248 H 0 0 0 0 0 0 8.2032 2.1461 -3.1173 N 0 0 2 0 0 0 7.9569 3.4810 -2.0995 S 0 0 0 0 0 0 9.2080 4.2388 -1.9998 O 0 0 0 0 0 0 7.2235 3.0338 -0.9097 O 0 0 0 0 0 0 7.5568 0.2819 -4.5792 C 0 0 0 0 0 0 8.5476 0.4661 -5.5680 C 0 0 0 0 0 0 8.9799 -0.6187 -6.3560 C 0 0 0 0 0 0 8.4251 -1.9086 -6.1670 C 0 0 0 0 0 0 7.4354 -2.0828 -5.1801 C 0 0 0 0 0 0 7.0018 -1.0000 -4.3915 C 0 0 0 0 0 0 8.7869 -3.0237 -6.8904 O 0 0 0 0 0 0 9.7897 -2.8810 -7.8854 C 0 0 0 0 0 0 4.5041 3.2491 -2.9358 C 0 0 0 0 0 0 3.4708 2.9857 -3.5454 O 0 0 0 0 0 0 4.6181 3.1904 -1.5998 N 0 0 0 0 0 0 3.6415 2.8725 -0.6173 C 0 0 0 0 0 0 4.1154 2.5077 0.6609 C 0 0 0 0 0 0 3.2125 2.1946 1.6950 C 0 0 0 0 0 0 1.8259 2.2498 1.4613 C 0 0 0 0 0 0 1.3415 2.6220 0.1943 C 0 0 0 0 0 0 2.2437 2.9381 -0.8419 C 0 0 0 0 0 0 -0.0044 2.6765 -0.0198 O 0 0 0 0 0 0 5.9323 5.6589 -1.6709 H 0 0 0 0 0 0 7.4375 6.2630 -2.3612 H 0 0 0 0 0 0 5.9662 6.2819 -3.3339 H 0 0 0 0 0 0 5.4638 1.9433 -5.0649 H 0 0 0 0 0 0 6.9141 2.8419 -5.3831 H 0 0 0 0 0 0 9.1186 2.0829 -3.5567 H 0 0 0 0 0 0 8.9791 1.4424 -5.7329 H 0 0 0 0 0 0 9.7385 -0.4349 -7.1010 H 0 0 0 0 0 0 7.0052 -3.0621 -5.0279 H 0 0 0 0 0 0 6.2414 -1.1637 -3.6414 H 0 0 0 0 0 0 9.4818 -2.1821 -8.6642 H 0 0 0 0 0 0 10.7352 -2.5496 -7.4540 H 0 0 0 0 0 0 9.9650 -3.8463 -8.3601 H 0 0 0 0 0 0 5.5682 3.2974 -1.2494 H 0 0 0 0 0 0 5.1778 2.4600 0.8578 H 0 0 0 0 0 0 3.5833 1.9115 2.6691 H 0 0 0 0 0 0 1.1326 2.0089 2.2543 H 0 0 0 0 0 0 1.8505 3.2365 -1.8010 H 0 0 0 0 0 0 -0.2341 2.8866 -0.9120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 20 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00819629 > 3_S_2_20_5_4 > 6_S_8_12_5_7 > -76.6762 > 0.000133085 > 1 > 2_R_9_3_1 > 3_S_2_20_5_4 > 6_S_8_12_5_7 > 8_R_9_6_35 > 2_R_9_3_1 > 3_S_2_20_5_4 > 6_S_8_12_5_7 > 8_R_9_6_35 > ZINC00819629-563 $$$$ ZINC00819646 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.0685 2.0092 0.6869 C 0 0 0 0 0 0 0.0965 1.1062 0.6866 N 0 0 1 0 0 0 -0.1145 -0.3283 0.3708 C 0 0 1 0 0 0 0.0371 -0.4493 -0.7031 H 0 0 0 0 0 0 0.9935 -1.1442 1.0693 C 0 0 0 0 0 0 2.3988 -0.7882 0.5546 C 0 0 1 0 0 0 2.4676 -1.0217 -0.5089 H 0 0 0 0 0 0 2.6263 0.6410 0.7186 N 0 0 1 0 0 0 1.5414 1.7598 0.0438 S 0 0 0 0 0 0 1.4980 1.5580 -1.4099 O 0 0 0 0 0 0 1.7805 3.0734 0.6517 O 0 0 0 0 0 0 3.4602 -1.5288 1.2987 C 0 0 0 0 0 0 4.2994 -2.5569 0.9709 C 0 0 0 0 0 0 5.0807 -2.8228 2.1299 C 0 0 0 0 0 0 4.6592 -1.9372 3.0806 C 0 0 0 0 0 0 3.6708 -1.1410 2.5899 O 0 0 0 0 0 0 -1.5051 -0.9163 0.6530 C 0 0 0 0 0 0 -1.7124 -1.5229 1.7014 O 0 0 0 0 0 0 -2.4237 -0.7154 -0.3091 N 0 0 0 0 0 0 -3.7896 -1.1119 -0.3638 C 0 0 0 0 0 0 -4.4381 -1.0012 -1.6132 C 0 0 0 0 0 0 -5.7930 -1.3594 -1.7506 C 0 0 0 0 0 0 -6.5153 -1.8274 -0.6377 C 0 0 0 0 0 0 -5.8838 -1.9343 0.6142 C 0 0 0 0 0 0 -4.5279 -1.5750 0.7546 C 0 0 0 0 0 0 -6.5951 -2.3845 1.6872 O 0 0 0 0 0 0 -1.8343 1.6776 1.3884 H 0 0 0 0 0 0 -0.7650 3.0093 0.9997 H 0 0 0 0 0 0 -1.4928 2.0895 -0.3140 H 0 0 0 0 0 0 0.9389 -0.9813 2.1475 H 0 0 0 0 0 0 0.8237 -2.2123 0.9214 H 0 0 0 0 0 0 3.0361 0.9290 1.6055 H 0 0 0 0 0 0 4.3469 -3.0552 0.0135 H 0 0 0 0 0 0 5.8542 -3.5672 2.2535 H 0 0 0 0 0 0 4.9404 -1.7460 4.1067 H 0 0 0 0 0 0 -2.0805 -0.2280 -1.1217 H 0 0 0 0 0 0 -3.9038 -0.6449 -2.4821 H 0 0 0 0 0 0 -6.2814 -1.2761 -2.7104 H 0 0 0 0 0 0 -7.5551 -2.1029 -0.7422 H 0 0 0 0 0 0 -4.0738 -1.6537 1.7297 H 0 0 0 0 0 0 -6.0817 -2.4540 2.4779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 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 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00819646 > 3_S_2_17_5_4 > 6_R_8_12_5_7 > -78.2453 > 3.97584e-05 > 1 > 2_S_9_3_1 > 3_S_2_17_5_4 > 6_R_8_12_5_7 > 8_S_9_6_32 > 2_S_9_3_1 > 3_S_2_17_5_4 > 6_R_8_12_5_7 > 8_S_9_6_32 > ZINC00819646-564 $$$$ ZINC00820214 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.3792 -7.0258 -0.0801 C 0 0 0 0 0 0 2.8850 -6.1019 -1.0327 O 0 0 0 0 0 0 2.7564 -4.7571 -0.7644 C 0 0 0 0 0 0 3.2423 -3.8636 -1.7386 C 0 0 0 0 0 0 3.1531 -2.4712 -1.5514 C 0 0 0 0 0 0 2.5686 -1.9499 -0.3807 C 0 0 0 0 0 0 2.0869 -2.8372 0.6041 C 0 0 0 0 0 0 2.1758 -4.2297 0.4152 C 0 0 0 0 0 0 2.5092 -0.6161 -0.2130 N 0 0 0 0 0 0 1.5910 0.2438 0.2712 C 0 0 0 0 0 0 1.9155 1.6225 0.3771 C 0 0 0 0 0 0 1.0066 2.5349 0.7829 N 0 0 0 0 0 0 -0.2198 2.0615 1.1115 C 0 0 0 0 0 0 -0.5322 0.6923 1.0344 C 0 0 0 0 0 0 0.3721 -0.2251 0.6139 N 0 0 0 0 0 0 -1.7910 0.4776 1.4173 N 0 0 0 0 0 0 -2.2558 1.7686 1.7342 O 0 0 0 0 0 0 -1.2721 2.7578 1.5416 N 0 0 0 0 0 0 3.1699 2.0294 0.0982 N 0 0 0 0 0 0 3.7915 3.2214 0.0381 C 0 0 0 0 0 0 3.1757 4.3424 -0.5560 C 0 0 0 0 0 0 3.8519 5.5757 -0.6240 C 0 0 0 0 0 0 5.1625 5.7040 -0.1020 C 0 0 0 0 0 0 5.7728 4.5769 0.4819 C 0 0 0 0 0 0 5.0974 3.3437 0.5516 C 0 0 0 0 0 0 5.8974 6.8685 -0.1255 O 0 0 0 0 0 0 5.2968 8.0278 -0.6840 C 0 0 0 0 0 0 2.8910 -6.9302 0.8784 H 0 0 0 0 0 0 1.3060 -6.8986 0.0679 H 0 0 0 0 0 0 2.5437 -8.0409 -0.4412 H 0 0 0 0 0 0 3.6872 -4.2545 -2.6416 H 0 0 0 0 0 0 3.5322 -1.8155 -2.3211 H 0 0 0 0 0 0 1.6430 -2.4568 1.5123 H 0 0 0 0 0 0 1.7902 -4.8703 1.1926 H 0 0 0 0 0 0 3.1574 -0.1137 -0.8017 H 0 0 0 0 0 0 3.8041 1.2560 0.2352 H 0 0 0 0 0 0 2.1780 4.2662 -0.9626 H 0 0 0 0 0 0 3.3404 6.4072 -1.0827 H 0 0 0 0 0 0 6.7718 4.6631 0.8828 H 0 0 0 0 0 0 5.5941 2.5014 1.0098 H 0 0 0 0 0 0 5.0564 7.8835 -1.7382 H 0 0 0 0 0 0 4.3933 8.3096 -0.1416 H 0 0 0 0 0 0 5.9947 8.8623 -0.6169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 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 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 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 26 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00820214 > 0.469534 > 6.1121e-05 > 1 > ZINC00820214-565 $$$$ ZINC00822266 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.2817 -10.0312 -1.1853 C 0 0 0 0 0 0 5.9519 -8.6502 -1.1421 O 0 0 0 0 0 0 4.7762 -8.2822 -0.5262 C 0 0 0 0 0 0 3.8733 -9.1897 0.0756 C 0 0 0 0 0 0 2.6957 -8.7165 0.6813 C 0 0 0 0 0 0 2.3983 -7.3413 0.6985 C 0 0 0 0 0 0 3.2953 -6.4138 0.0987 C 0 0 0 0 0 0 4.4732 -6.9071 -0.5054 C 0 0 0 0 0 0 3.0816 -4.9513 0.0616 C 0 0 0 0 0 0 2.0573 -4.3783 0.5857 N 0 0 0 0 0 0 1.9716 -3.0302 0.4880 N 0 0 0 0 0 0 0.9410 -2.3092 0.9537 C 0 0 0 0 0 0 -0.0607 -2.8034 1.4691 O 0 0 0 0 0 0 1.0588 -0.8281 0.7441 C 0 0 0 0 0 0 2.2860 -0.1605 0.9547 C 0 0 0 0 0 0 2.3700 1.2330 0.7808 C 0 0 0 0 0 0 1.2321 1.9679 0.3986 C 0 0 0 0 0 0 -0.0073 1.3200 0.1814 C 0 0 0 0 0 0 -0.0803 -0.0820 0.3732 C 0 0 0 0 0 0 -1.1576 2.0892 -0.1880 N 0 0 0 0 0 0 -1.2746 3.5082 0.1357 C 0 0 0 0 0 0 -2.7304 3.8842 -0.1603 C 0 0 0 0 0 0 -3.2382 2.7833 -1.0898 C 0 0 0 0 0 0 -2.2077 1.6795 -0.9275 C 0 0 0 0 0 0 -2.3615 0.5799 -1.4556 O 0 0 0 0 0 0 1.2350 -6.9596 1.3045 O 0 0 0 0 0 0 7.2318 -10.1583 -1.7042 H 0 0 0 0 0 0 6.3962 -10.4455 -0.1827 H 0 0 0 0 0 0 5.5299 -10.6041 -1.7301 H 0 0 0 0 0 0 4.0573 -10.2529 0.0876 H 0 0 0 0 0 0 2.0101 -9.4152 1.1384 H 0 0 0 0 0 0 5.1713 -6.2254 -0.9687 H 0 0 0 0 0 0 3.8405 -4.3478 -0.4392 H 0 0 0 0 0 0 2.7254 -2.5549 0.0176 H 0 0 0 0 0 0 3.1630 -0.7061 1.2718 H 0 0 0 0 0 0 3.3079 1.7427 0.9483 H 0 0 0 0 0 0 1.3310 3.0354 0.2714 H 0 0 0 0 0 0 -1.0163 -0.6093 0.2460 H 0 0 0 0 0 0 -1.0121 3.7045 1.1763 H 0 0 0 0 0 0 -0.5997 4.0796 -0.5032 H 0 0 0 0 0 0 -3.3127 3.8848 0.7624 H 0 0 0 0 0 0 -2.8151 4.8758 -0.6063 H 0 0 0 0 0 0 -4.2351 2.4346 -0.8194 H 0 0 0 0 0 0 -3.2495 3.1074 -2.1306 H 0 0 0 0 0 0 1.1020 -6.0170 1.2617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 M END > ZINC00822266 > 43.7617 > 0.000102141 > 1 > ZINC00822266-566 $$$$ ZINC00822279 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5392 -5.5807 0.2630 C 0 0 0 0 0 0 8.4074 -4.1746 0.4153 O 0 0 0 0 0 0 7.1357 -3.6491 0.5175 C 0 0 0 0 0 0 5.9427 -4.4126 0.4746 C 0 0 0 0 0 0 4.6822 -3.7840 0.5751 C 0 0 0 0 0 0 4.6155 -2.3825 0.7490 C 0 0 0 0 0 0 5.7952 -1.6175 0.7922 C 0 0 0 0 0 0 7.0434 -2.2527 0.6728 C 0 0 0 0 0 0 8.1906 -1.5238 0.7100 O 0 0 0 0 0 0 3.4638 -4.6144 0.5237 C 0 0 0 0 0 0 2.4187 -4.3856 -0.1958 N 0 0 0 0 0 0 2.4156 -3.3524 -1.0779 N 0 0 0 0 0 0 1.3728 -3.0023 -1.8448 C 0 0 0 0 0 0 0.2722 -3.5484 -1.7968 O 0 0 0 0 0 0 1.6170 -1.8121 -2.7289 C 0 0 0 0 0 0 2.8768 -1.6032 -3.3346 C 0 0 0 0 0 0 3.0882 -0.4808 -4.1545 C 0 0 0 0 0 0 2.0439 0.4334 -4.3847 C 0 0 0 0 0 0 0.7638 0.2333 -3.8130 C 0 0 0 0 0 0 0.5683 -0.9011 -2.9843 C 0 0 0 0 0 0 -0.2791 1.1882 -4.0600 N 0 0 0 0 0 0 0.0143 2.5473 -4.5103 C 0 0 0 0 0 0 -1.2987 3.3265 -4.3866 C 0 0 0 0 0 0 -2.3832 2.2542 -4.3291 C 0 0 0 0 0 0 -1.6122 0.9864 -4.0051 C 0 0 0 0 0 0 -2.1998 -0.0624 -3.7511 O 0 0 0 0 0 0 8.0606 -5.9295 -0.6532 H 0 0 0 0 0 0 9.5963 -5.8389 0.2002 H 0 0 0 0 0 0 8.1202 -6.1157 1.1164 H 0 0 0 0 0 0 5.9736 -5.4848 0.3537 H 0 0 0 0 0 0 3.6605 -1.8884 0.8637 H 0 0 0 0 0 0 5.7459 -0.5461 0.9238 H 0 0 0 0 0 0 8.9297 -2.1123 0.6300 H 0 0 0 0 0 0 3.4570 -5.5114 1.1442 H 0 0 0 0 0 0 3.2679 -2.8189 -1.1439 H 0 0 0 0 0 0 3.6861 -2.3035 -3.1863 H 0 0 0 0 0 0 4.0529 -0.3225 -4.6150 H 0 0 0 0 0 0 2.2432 1.2800 -5.0241 H 0 0 0 0 0 0 -0.3873 -1.0882 -2.5141 H 0 0 0 0 0 0 0.8070 3.0049 -3.9166 H 0 0 0 0 0 0 0.3380 2.5169 -5.5518 H 0 0 0 0 0 0 -1.3053 3.9076 -3.4631 H 0 0 0 0 0 0 -1.4438 4.0197 -5.2160 H 0 0 0 0 0 0 -3.1375 2.4622 -3.5700 H 0 0 0 0 0 0 -2.8790 2.1300 -5.2920 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 M END > ZINC00822279 > 41.7306 > 6.18317e-05 > 1 > ZINC00822279-567 $$$$ ZINC00828771 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 12.2653 -3.4737 -0.6277 C 0 0 0 0 0 0 11.1950 -2.6477 -1.1878 N 0 0 0 0 0 0 10.2530 -2.0378 -0.3164 C 0 0 0 0 0 0 9.2744 -1.2743 -0.8524 C 0 0 0 0 0 0 9.1352 -1.0746 -2.2939 C 0 0 0 0 0 0 8.2329 -0.4042 -2.7957 O 0 0 0 0 0 0 10.0855 -1.6983 -3.0150 N 0 0 0 0 0 0 10.0383 -1.5945 -4.0142 H 0 0 0 0 0 0 11.1009 -2.4691 -2.5433 C 0 0 0 0 0 0 11.8950 -2.9742 -3.3341 O 0 0 0 0 0 0 8.4929 -0.8022 0.1998 N 0 0 0 0 0 0 9.0544 -1.3389 1.3102 C 0 0 0 0 0 0 10.1367 -2.0873 1.0665 N 0 0 0 0 0 0 8.4005 -1.0490 2.9245 S 0 0 0 0 0 0 9.4711 -2.1571 3.8853 C 0 0 0 0 0 0 7.3185 0.0626 0.1343 C 0 0 0 0 0 0 5.9999 -0.7283 0.0158 C 0 0 1 0 0 0 5.8606 -1.3192 0.9229 H 0 0 0 0 0 0 4.7940 0.2089 -0.1721 C 0 0 0 0 0 0 3.6098 -0.4850 0.1919 O 0 0 0 0 0 0 2.4051 0.1747 0.0879 C 0 0 0 0 0 0 1.2497 -0.5563 0.4296 C 0 0 0 0 0 0 -0.0266 0.0343 0.3563 C 0 0 0 0 0 0 -0.1596 1.3712 -0.0622 C 0 0 0 0 0 0 0.9858 2.1132 -0.4062 C 0 0 0 0 0 0 2.2623 1.5213 -0.3325 C 0 0 0 0 0 0 6.0814 -1.6106 -1.0910 O 0 0 0 0 0 0 12.1873 -4.4970 -0.9970 H 0 0 0 0 0 0 13.2412 -3.0827 -0.9185 H 0 0 0 0 0 0 12.2364 -3.5119 0.4613 H 0 0 0 0 0 0 9.3742 -3.1841 3.5319 H 0 0 0 0 0 0 10.5152 -1.8559 3.7956 H 0 0 0 0 0 0 9.1941 -2.1280 4.9386 H 0 0 0 0 0 0 7.4321 0.7550 -0.6990 H 0 0 0 0 0 0 7.2947 0.6916 1.0248 H 0 0 0 0 0 0 4.7453 0.5773 -1.1984 H 0 0 0 0 0 0 4.9013 1.0709 0.4886 H 0 0 0 0 0 0 1.3474 -1.5833 0.7503 H 0 0 0 0 0 0 -0.9022 -0.5404 0.6210 H 0 0 0 0 0 0 -1.1382 1.8259 -0.1195 H 0 0 0 0 0 0 0.8853 3.1396 -0.7280 H 0 0 0 0 0 0 3.1149 2.1236 -0.6043 H 0 0 0 0 0 0 6.2379 -1.1040 -1.8779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 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 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00828771 > 17_S_27_19_16_18 > -32.2469 > 0.000115298 > 1 > 17_S_27_19_16_18 > 17_S_27_19_16_18 > ZINC00828771-568 $$$$ ZINC00828771 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 12.0034 -3.6349 -0.9322 C 0 0 0 0 0 0 10.9970 -2.6579 -1.3608 N 0 0 0 0 0 0 10.2000 -1.9671 -0.4102 C 0 0 0 0 0 0 9.2790 -1.0627 -0.7997 C 0 0 0 0 0 0 9.0795 -0.7866 -2.2555 C 0 0 0 0 0 0 8.2844 0.0480 -2.6739 O 0 0 0 0 0 0 9.8708 -1.5191 -3.0600 N 0 0 0 0 0 0 9.7564 -1.3692 -4.0503 H 0 0 0 0 0 0 10.8036 -2.4318 -2.6967 C 0 0 0 0 0 0 11.4469 -3.0233 -3.5539 O 0 0 0 0 0 0 8.6314 -0.6034 0.3185 N 0 0 0 0 0 0 9.1725 -1.2238 1.3860 C 0 0 0 0 0 0 8.6822 -1.0061 3.0667 S 0 0 0 0 0 0 9.5488 -2.2508 4.0627 C 0 0 0 0 0 0 7.4691 0.3011 0.3986 C 0 0 0 0 0 0 6.1397 -0.4835 0.4402 C 0 0 1 0 0 0 5.9724 -0.8566 1.4525 H 0 0 0 0 0 0 4.9369 0.3650 0.0085 C 0 0 0 0 0 0 3.7729 -0.3897 0.3116 O 0 0 0 0 0 0 2.5443 0.1607 0.0190 C 0 0 0 0 0 0 1.4085 -0.6055 0.3506 C 0 0 0 0 0 0 0.1115 -0.1241 0.0878 C 0 0 0 0 0 0 -0.0624 1.1361 -0.5132 C 0 0 0 0 0 0 1.0626 1.9117 -0.8495 C 0 0 0 0 0 0 2.3601 1.4298 -0.5862 C 0 0 0 0 0 0 6.2207 -1.5940 -0.4384 O 0 0 0 0 0 0 11.7196 -4.6390 -1.2540 H 0 0 0 0 0 0 12.9744 -3.4106 -1.3796 H 0 0 0 0 0 0 12.1448 -3.6587 0.1474 H 0 0 0 0 0 0 9.2970 -3.2583 3.7306 H 0 0 0 0 0 0 10.6287 -2.1133 4.0078 H 0 0 0 0 0 0 9.2508 -2.1573 5.1080 H 0 0 0 0 0 0 7.4934 0.9671 -0.4638 H 0 0 0 0 0 0 7.5687 0.9450 1.2742 H 0 0 0 0 0 0 4.9939 0.6060 -1.0549 H 0 0 0 0 0 0 4.9235 1.2999 0.5717 H 0 0 0 0 0 0 1.5317 -1.5735 0.8136 H 0 0 0 0 0 0 -0.7503 -0.7217 0.3481 H 0 0 0 0 0 0 -1.0574 1.5072 -0.7153 H 0 0 0 0 0 0 0.9287 2.8796 -1.3108 H 0 0 0 0 0 0 3.1939 2.0571 -0.8604 H 0 0 0 0 0 0 5.3276 -1.9047 -0.5484 H 0 0 0 0 0 0 10.1388 -2.0563 0.9555 N 0 3 0 0 0 0 10.6893 -2.6547 1.5549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 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 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 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00828771 > 16_S_26_18_15_17 > -23.9767 > 6.01344e-05 > 1 > 16_S_26_18_15_17 > 16_S_26_18_15_17 > ZINC00828771-569 $$$$ ZINC00828772 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.3632 -0.7665 -0.0088 C 0 0 0 0 0 0 -0.0834 -0.0595 -0.0721 N 0 0 0 0 0 0 -0.0608 1.3573 0.0323 C 0 0 0 0 0 0 1.1314 1.9921 -0.0262 C 0 0 0 0 0 0 2.3937 1.2772 -0.1986 C 0 0 0 0 0 0 3.4833 1.8432 -0.2465 O 0 0 0 0 0 0 2.2450 -0.0574 -0.2916 N 0 0 0 0 0 0 3.0839 -0.5982 -0.4151 H 0 0 0 0 0 0 1.0825 -0.7600 -0.2392 C 0 0 0 0 0 0 1.1102 -1.9850 -0.3381 O 0 0 0 0 0 0 0.8821 3.3567 0.0897 N 0 0 0 0 0 0 -0.4662 3.4497 0.2082 C 0 0 0 0 0 0 -1.0959 2.2685 0.1929 N 0 0 0 0 0 0 -1.2958 5.0004 0.3876 S 0 0 0 0 0 0 -3.0160 4.4360 0.2472 C 0 0 0 0 0 0 1.8506 4.4489 0.0678 C 0 0 0 0 0 0 2.2602 4.8477 -1.3646 C 0 0 2 0 0 0 2.8004 4.0159 -1.8196 H 0 0 0 0 0 0 3.1561 6.0980 -1.3713 C 0 0 0 0 0 0 3.8211 6.1817 -2.6229 O 0 0 0 0 0 0 4.6692 7.2441 -2.8448 C 0 0 0 0 0 0 4.9636 8.2481 -1.8876 C 0 0 0 0 0 0 5.8468 9.2988 -2.2060 C 0 0 0 0 0 0 6.4448 9.3600 -3.4785 C 0 0 0 0 0 0 6.1586 8.3672 -4.4338 C 0 0 0 0 0 0 5.2759 7.3174 -4.1146 C 0 0 0 0 0 0 1.0952 5.0976 -2.1336 O 0 0 0 0 0 0 -1.5448 -1.3057 -0.9394 H 0 0 0 0 0 0 -1.3594 -1.4908 0.8067 H 0 0 0 0 0 0 -2.2044 -0.0924 0.1527 H 0 0 0 0 0 0 -3.1758 3.9316 -0.7063 H 0 0 0 0 0 0 -3.2598 3.7421 1.0522 H 0 0 0 0 0 0 -3.6970 5.2843 0.3066 H 0 0 0 0 0 0 1.4356 5.3063 0.5972 H 0 0 0 0 0 0 2.7278 4.1526 0.6433 H 0 0 0 0 0 0 2.5700 6.9960 -1.1682 H 0 0 0 0 0 0 3.9088 6.0036 -0.5866 H 0 0 0 0 0 0 4.5275 8.2362 -0.9011 H 0 0 0 0 0 0 6.0662 10.0598 -1.4713 H 0 0 0 0 0 0 7.1220 10.1662 -3.7217 H 0 0 0 0 0 0 6.6148 8.4089 -5.4122 H 0 0 0 0 0 0 5.0584 6.5575 -4.8511 H 0 0 0 0 0 0 0.7073 5.9158 -1.8605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 27 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 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00828772 > 17_R_27_19_16_18 > -31.1911 > 8.42801e-05 > 1 > 17_R_27_19_16_18 > 17_R_27_19_16_18 > ZINC00828772-570 $$$$ ZINC00828772 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5126 -0.9343 -0.0169 C 0 0 0 0 0 0 -0.2095 -0.2620 -0.0515 N 0 0 0 0 0 0 -0.1029 1.1343 0.1839 C 0 0 0 0 0 0 1.0930 1.7568 0.1539 C 0 0 0 0 0 0 2.3292 0.9693 -0.1298 C 0 0 0 0 0 0 3.4437 1.4798 -0.1478 O 0 0 0 0 0 0 2.1050 -0.3389 -0.3492 N 0 0 0 0 0 0 2.9153 -0.9044 -0.5502 H 0 0 0 0 0 0 0.9162 -0.9891 -0.3283 C 0 0 0 0 0 0 0.8741 -2.1918 -0.5505 O 0 0 0 0 0 0 0.8934 3.0925 0.3945 N 0 0 0 0 0 0 -0.4340 3.2698 0.5845 C 0 0 0 0 0 0 -1.2945 4.7533 0.9910 S 0 0 0 0 0 0 -1.1696 5.8445 -0.4528 C 0 0 0 0 0 0 1.8941 4.1794 0.4012 C 0 0 0 0 0 0 2.4014 4.5166 -1.0190 C 0 0 2 0 0 0 3.1576 3.7898 -1.3193 H 0 0 0 0 0 0 3.0048 5.9233 -1.1214 C 0 0 0 0 0 0 3.6109 6.0160 -2.4020 O 0 0 0 0 0 0 4.2283 7.1982 -2.7474 C 0 0 0 0 0 0 4.3053 8.3364 -1.9050 C 0 0 0 0 0 0 4.9573 9.5052 -2.3451 C 0 0 0 0 0 0 5.5385 9.5521 -3.6258 C 0 0 0 0 0 0 5.4676 8.4269 -4.4674 C 0 0 0 0 0 0 4.8158 7.2588 -4.0273 C 0 0 0 0 0 0 1.3226 4.4349 -1.9337 O 0 0 0 0 0 0 -1.7408 -1.3751 -0.9896 H 0 0 0 0 0 0 -1.5072 -1.7444 0.7157 H 0 0 0 0 0 0 -2.3337 -0.2670 0.2421 H 0 0 0 0 0 0 -0.1564 6.2269 -0.5646 H 0 0 0 0 0 0 -1.4421 5.3134 -1.3650 H 0 0 0 0 0 0 -1.8387 6.6976 -0.3376 H 0 0 0 0 0 0 1.4536 5.0609 0.8675 H 0 0 0 0 0 0 2.7254 3.8855 1.0443 H 0 0 0 0 0 0 2.2383 6.6885 -0.9863 H 0 0 0 0 0 0 3.7622 6.0563 -0.3468 H 0 0 0 0 0 0 3.8755 8.3439 -0.9156 H 0 0 0 0 0 0 5.0135 10.3693 -1.6986 H 0 0 0 0 0 0 6.0393 10.4493 -3.9619 H 0 0 0 0 0 0 5.9144 8.4593 -5.4508 H 0 0 0 0 0 0 4.7684 6.3997 -4.6803 H 0 0 0 0 0 0 1.6412 4.8107 -2.7485 H 0 0 0 0 0 0 -1.0499 2.0808 0.4641 N 0 3 0 0 0 0 -2.0479 1.9501 0.5657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 43 2 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 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 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 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC00828772 > 16_R_26_18_15_17 > -24.8268 > 6.01969e-05 > 1 > 16_R_26_18_15_17 > 16_R_26_18_15_17 > ZINC00828772-571 $$$$ ZINC00833420 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.8709 3.7979 -0.1530 C 0 0 0 0 0 0 -4.6542 4.2267 -0.7178 C 0 0 0 0 0 0 -3.4893 3.4510 -0.5565 C 0 0 0 0 0 0 -3.5344 2.2437 0.1747 C 0 0 0 0 0 0 -4.7574 1.8163 0.7334 C 0 0 0 0 0 0 -5.9225 2.5918 0.5721 C 0 0 0 0 0 0 -2.2918 1.3869 0.3481 C 0 0 0 0 0 0 -1.0950 2.0882 0.0282 O 0 0 0 0 0 0 0.1018 1.4127 0.1447 C 0 0 0 0 0 0 1.3289 2.0406 -0.1631 C 0 0 0 0 0 0 2.4829 1.2300 0.0011 C 0 0 0 0 0 0 2.5099 -0.0678 0.4184 N 0 0 0 0 0 0 1.2838 -0.5039 0.6675 C 0 0 0 0 0 0 0.1189 0.1206 0.5613 N 0 0 0 0 0 0 1.2095 -1.7863 1.0992 N 0 0 0 0 0 0 3.5538 2.0367 -0.3396 N 0 0 0 0 0 0 2.9947 3.2120 -0.6944 C 0 0 0 0 0 0 1.6670 3.3107 -0.6060 N 0 0 0 0 0 0 4.9908 1.6470 -0.3393 C 0 0 2 0 0 0 5.0509 0.7267 -0.9253 H 0 0 0 0 0 0 5.5213 1.5056 1.0800 C 0 0 0 0 0 0 6.9966 1.7311 0.8325 C 0 0 2 0 0 0 7.5504 2.0170 1.7269 H 0 0 0 0 0 0 7.0031 2.7996 -0.2754 C 0 0 1 0 0 0 7.8143 2.6074 -0.9796 H 0 0 0 0 0 0 5.7281 2.6777 -0.9182 O 0 0 0 0 0 0 7.1047 4.2330 0.2808 C 0 0 0 0 0 0 7.4364 5.1400 -0.7530 O 0 0 0 0 0 0 7.5408 0.6005 0.3780 F 0 0 0 0 0 0 -6.7639 4.3933 -0.2773 H 0 0 0 0 0 0 -4.6125 5.1508 -1.2760 H 0 0 0 0 0 0 -2.5612 3.7883 -0.9959 H 0 0 0 0 0 0 -4.8030 0.8906 1.2887 H 0 0 0 0 0 0 -6.8559 2.2608 1.0040 H 0 0 0 0 0 0 -2.3933 0.5092 -0.2924 H 0 0 0 0 0 0 -2.2514 1.0415 1.3827 H 0 0 0 0 0 0 0.3025 -2.2239 1.1084 H 0 0 0 0 0 0 2.0285 -2.3639 1.0000 H 0 0 0 0 0 0 3.5995 4.0431 -1.0322 H 0 0 0 0 0 0 5.1052 2.2907 1.7128 H 0 0 0 0 0 0 5.2815 0.5285 1.5019 H 0 0 0 0 0 0 6.1733 4.5313 0.7640 H 0 0 0 0 0 0 7.8924 4.2896 1.0332 H 0 0 0 0 0 0 7.4161 6.0220 -0.4138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 14 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 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC00833420 > 19_S_26_16_21_20 > 22_R_29_24_21_23 > 24_S_26_22_27_25 > -30.2617 > 6.84309e-05 > 1 > 19_S_26_16_21_20 > 22_R_29_24_21_23 > 24_S_26_22_27_25 > 19_S_26_16_21_20 > 22_R_29_24_21_23 > 24_S_26_22_27_25 > ZINC00833420-572 $$$$ ZINC00835013 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.4645 5.8064 -1.1789 C 0 0 0 0 0 0 -5.4101 4.8717 -1.0340 O 0 0 0 0 0 0 -4.9472 4.5879 0.1968 C 0 0 0 0 0 0 -5.3903 5.1044 1.2243 O 0 0 0 0 0 0 -3.8420 3.5853 0.1899 C 0 0 0 0 0 0 -3.2628 3.1852 1.4147 C 0 0 0 0 0 0 -2.2196 2.2393 1.4420 C 0 0 0 0 0 0 -1.7382 1.6681 0.2460 C 0 0 0 0 0 0 -2.3067 2.0735 -0.9845 C 0 0 0 0 0 0 -3.3503 3.0195 -1.0103 C 0 0 0 0 0 0 -0.6719 0.7352 0.3534 N 0 0 0 0 0 0 -0.2596 -0.1942 -0.5261 C 0 0 0 0 0 0 -0.7673 -0.3960 -1.6257 O 0 0 0 0 0 0 0.9341 -1.0363 -0.0865 C 0 0 0 0 0 0 0.5260 -2.1536 0.8998 C 0 0 1 0 0 0 -0.5144 -2.4305 0.7170 H 0 0 0 0 0 0 1.3430 -3.4266 0.6326 C 0 0 0 0 0 0 1.0189 -4.1734 -0.2839 O 0 0 0 0 0 0 2.4279 -3.7081 1.3682 N 0 0 0 0 0 0 2.9740 -2.9600 2.4422 C 0 0 0 0 0 0 4.2820 -3.2684 2.8718 C 0 0 0 0 0 0 4.8610 -2.5664 3.9474 C 0 0 0 0 0 0 4.1324 -1.5575 4.6066 C 0 0 0 0 0 0 2.8228 -1.2509 4.1903 C 0 0 0 0 0 0 2.2464 -1.9478 3.1114 C 0 0 0 0 0 0 0.6032 -1.5664 2.6206 S 0 0 0 0 0 0 -6.7185 5.9200 -2.2326 H 0 0 0 0 0 0 -7.3561 5.4716 -0.6470 H 0 0 0 0 0 0 -6.1738 6.7833 -0.7904 H 0 0 0 0 0 0 -3.6207 3.6047 2.3447 H 0 0 0 0 0 0 -1.7994 1.9521 2.3950 H 0 0 0 0 0 0 -1.9547 1.6763 -1.9250 H 0 0 0 0 0 0 -3.7645 3.3032 -1.9670 H 0 0 0 0 0 0 -0.2078 0.7064 1.2483 H 0 0 0 0 0 0 1.3703 -1.4605 -0.9934 H 0 0 0 0 0 0 1.7067 -0.3967 0.3405 H 0 0 0 0 0 0 2.9233 -4.5367 1.0823 H 0 0 0 0 0 0 4.8532 -4.0427 2.3802 H 0 0 0 0 0 0 5.8647 -2.8051 4.2700 H 0 0 0 0 0 0 4.5751 -1.0225 5.4348 H 0 0 0 0 0 0 2.2592 -0.4839 4.7012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 M END > ZINC00835013 > 15_S_26_17_14_16 > -0.968579 > 0.000185777 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC00835013-573 $$$$ ZINC00835015 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.6876 11.7347 -7.3071 C 0 0 0 0 0 0 5.4527 10.5650 -6.5436 O 0 0 0 0 0 0 4.1972 10.2705 -6.1607 C 0 0 0 0 0 0 3.2206 10.9674 -6.4426 O 0 0 0 0 0 0 4.1084 9.0135 -5.3614 C 0 0 0 0 0 0 2.8499 8.5838 -4.8847 C 0 0 0 0 0 0 2.7332 7.4030 -4.1258 C 0 0 0 0 0 0 3.8730 6.6307 -3.8213 C 0 0 0 0 0 0 5.1343 7.0501 -4.3059 C 0 0 0 0 0 0 5.2498 8.2314 -5.0646 C 0 0 0 0 0 0 3.6722 5.4435 -3.0670 N 0 0 0 0 0 0 4.5579 4.7248 -2.3555 C 0 0 0 0 0 0 5.7499 4.9947 -2.2380 O 0 0 0 0 0 0 3.9985 3.4866 -1.6615 C 0 0 0 0 0 0 3.2434 3.8402 -0.3607 C 0 0 2 0 0 0 3.6518 4.7658 0.0505 H 0 0 0 0 0 0 3.4944 2.7687 0.7108 C 0 0 0 0 0 0 4.5356 2.7907 1.3575 O 0 0 0 0 0 0 2.6027 1.7894 0.9185 N 0 0 0 0 0 0 1.3656 1.5791 0.2579 C 0 0 0 0 0 0 0.7327 0.3273 0.4111 C 0 0 0 0 0 0 -0.5070 0.0769 -0.2097 C 0 0 0 0 0 0 -1.1267 1.0797 -0.9801 C 0 0 0 0 0 0 -0.5063 2.3348 -1.1293 C 0 0 0 0 0 0 0.7355 2.5831 -0.5145 C 0 0 0 0 0 0 1.4834 4.1626 -0.6938 S 0 0 0 0 0 0 6.7502 11.8250 -7.5316 H 0 0 0 0 0 0 5.1410 11.6992 -8.2505 H 0 0 0 0 0 0 5.3776 12.6252 -6.7586 H 0 0 0 0 0 0 1.9633 9.1639 -5.1000 H 0 0 0 0 0 0 1.7570 7.1027 -3.7734 H 0 0 0 0 0 0 6.0298 6.4781 -4.1129 H 0 0 0 0 0 0 6.2288 8.5248 -5.4150 H 0 0 0 0 0 0 2.7146 5.1387 -2.9825 H 0 0 0 0 0 0 4.8482 2.8337 -1.4509 H 0 0 0 0 0 0 3.3613 2.9285 -2.3477 H 0 0 0 0 0 0 2.8823 1.1083 1.6055 H 0 0 0 0 0 0 1.1921 -0.4515 1.0026 H 0 0 0 0 0 0 -0.9854 -0.8851 -0.0912 H 0 0 0 0 0 0 -2.0801 0.8889 -1.4522 H 0 0 0 0 0 0 -0.9852 3.1081 -1.7120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 M END > ZINC00835015 > 15_R_26_17_14_16 > -0.968579 > 0.000159342 > 1 > 15_R_26_17_14_16 > 15_R_26_17_14_16 > ZINC00835015-574 $$$$ ZINC00835772 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6542 4.4242 0.6216 C 0 0 0 0 0 0 2.4720 4.4409 -0.5252 C 0 0 0 0 0 0 2.7459 3.2409 -1.2226 C 0 0 0 0 0 0 2.1518 2.0366 -0.7878 C 0 0 0 0 0 0 1.3319 2.0218 0.3571 C 0 0 0 0 0 0 1.0901 3.2133 1.0655 C 0 0 0 0 0 0 0.7651 0.8591 0.7854 O 0 0 0 0 0 0 3.5926 3.2397 -2.4645 C 0 0 0 0 0 0 3.1448 2.7020 -3.4766 O 0 0 0 0 0 0 4.8137 3.8328 -2.4267 N 0 0 0 0 0 0 5.5626 4.1719 -1.2046 C 0 0 0 0 0 0 6.9398 3.4751 -1.1643 C 0 0 0 0 0 0 7.6936 3.6810 -2.4128 N 0 0 0 0 0 0 6.9229 3.3108 -3.6078 C 0 0 0 0 0 0 5.5892 4.0726 -3.6515 C 0 0 0 0 0 0 8.9149 4.2670 -2.5093 C 0 0 0 0 0 0 9.3669 4.6928 -3.5715 O 0 0 0 0 0 0 9.7569 4.3993 -1.2712 C 0 0 0 0 0 0 10.0276 3.2811 -0.4479 C 0 0 0 0 0 0 10.8410 3.4207 0.6937 C 0 0 0 0 0 0 11.4038 4.6724 1.0073 C 0 0 0 0 0 0 11.1652 5.7809 0.1742 C 0 0 0 0 0 0 10.3497 5.6433 -0.9657 C 0 0 0 0 0 0 11.7307 6.9829 0.4774 O 0 0 0 0 0 0 1.4514 5.3398 1.1580 H 0 0 0 0 0 0 2.8875 5.3777 -0.8690 H 0 0 0 0 0 0 2.3340 1.1282 -1.3445 H 0 0 0 0 0 0 0.4594 3.1994 1.9428 H 0 0 0 0 0 0 0.9134 0.1280 0.2058 H 0 0 0 0 0 0 5.6925 5.2546 -1.1725 H 0 0 0 0 0 0 5.0362 3.9034 -0.2894 H 0 0 0 0 0 0 6.8096 2.4022 -1.0165 H 0 0 0 0 0 0 7.4626 3.8406 -0.2812 H 0 0 0 0 0 0 6.7362 2.2364 -3.5831 H 0 0 0 0 0 0 7.4715 3.4901 -4.5344 H 0 0 0 0 0 0 5.0442 3.7947 -4.5556 H 0 0 0 0 0 0 5.7761 5.1436 -3.7417 H 0 0 0 0 0 0 9.6132 2.3127 -0.6908 H 0 0 0 0 0 0 11.0413 2.5680 1.3261 H 0 0 0 0 0 0 12.0311 4.7803 1.8805 H 0 0 0 0 0 0 10.1701 6.4867 -1.6174 H 0 0 0 0 0 0 11.5849 7.6475 -0.1779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 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 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00835772 > 35.8034 > 5.51816e-05 > 1 > ZINC00835772-575 $$$$ ZINC00837458 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2710 9.3362 1.4917 C 0 0 0 0 0 0 -0.0789 7.9481 1.3327 C 0 0 0 0 0 0 1.1424 7.4477 0.8191 C 0 0 0 0 0 0 2.1746 8.3528 0.4884 C 0 0 0 0 0 0 1.9822 9.7366 0.6579 C 0 0 0 0 0 0 0.7603 10.2336 1.1509 C 0 0 0 0 0 0 3.3038 10.8742 0.2395 S 0 0 0 0 0 0 4.1141 10.2770 -0.8317 O 0 0 0 0 0 0 2.7337 12.2223 0.1002 O 0 0 0 0 0 0 4.2756 10.8822 1.6662 N 0 0 0 0 0 0 3.8187 11.5563 2.8834 C 0 0 0 0 0 0 4.2858 10.6577 4.0314 C 0 0 0 0 0 0 5.5090 9.9452 3.4598 C 0 0 0 0 0 0 5.1553 9.7555 1.9842 C 0 0 0 0 0 0 1.3768 5.9743 0.6673 C 0 0 0 0 0 0 2.4910 5.5026 0.8832 O 0 0 0 0 0 0 0.3145 5.2841 0.2195 N 0 0 0 0 0 0 0.1741 3.8881 -0.0183 C 0 0 0 0 0 0 -0.9503 3.4724 -0.7643 C 0 0 0 0 0 0 -1.1684 2.1064 -1.0281 C 0 0 0 0 0 0 -0.2662 1.1415 -0.5438 C 0 0 0 0 0 0 0.8537 1.5417 0.2068 C 0 0 0 0 0 0 1.0732 2.9084 0.4739 C 0 0 0 0 0 0 1.7197 0.5972 0.6735 O 0 0 0 0 0 0 -1.2058 9.7141 1.8814 H 0 0 0 0 0 0 -0.8719 7.2732 1.6233 H 0 0 0 0 0 0 3.1189 7.9927 0.1034 H 0 0 0 0 0 0 0.6260 11.2996 1.2679 H 0 0 0 0 0 0 4.2815 12.5430 2.9311 H 0 0 0 0 0 0 2.7365 11.6926 2.8810 H 0 0 0 0 0 0 3.5104 9.9274 4.2670 H 0 0 0 0 0 0 4.5074 11.2170 4.9410 H 0 0 0 0 0 0 5.7296 9.0047 3.9656 H 0 0 0 0 0 0 6.3864 10.5878 3.5475 H 0 0 0 0 0 0 4.6195 8.8178 1.8365 H 0 0 0 0 0 0 6.0300 9.7526 1.3320 H 0 0 0 0 0 0 -0.4803 5.8548 -0.0171 H 0 0 0 0 0 0 -1.6554 4.1957 -1.1479 H 0 0 0 0 0 0 -2.0279 1.7957 -1.6038 H 0 0 0 0 0 0 -0.4323 0.0931 -0.7468 H 0 0 0 0 0 0 1.9323 3.1876 1.0638 H 0 0 0 0 0 0 2.4721 0.9598 1.1159 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 15 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 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC00837458 > 11.1168 > 0.000119646 > 1 > ZINC00837458-576 $$$$ ZINC00837460 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1583 9.5221 1.6948 C 0 0 0 0 0 0 0.1136 8.1463 1.5446 C 0 0 0 0 0 0 1.2475 7.7156 0.8137 C 0 0 0 0 0 0 2.1124 8.6789 0.2510 C 0 0 0 0 0 0 1.8445 10.0505 0.4145 C 0 0 0 0 0 0 0.7082 10.4778 1.1281 C 0 0 0 0 0 0 2.9705 11.2573 -0.2836 S 0 0 0 0 0 0 3.5354 10.7025 -1.5223 O 0 0 0 0 0 0 2.3062 12.5694 -0.2815 O 0 0 0 0 0 0 4.2414 11.3207 0.8949 N 0 0 0 0 0 0 4.0089 12.1570 2.0904 C 0 0 0 0 0 0 5.1626 12.1852 3.1120 C 0 0 0 0 0 0 5.1895 10.9664 4.0476 C 0 0 0 0 0 0 5.7618 9.7014 3.3995 C 0 0 0 0 0 0 5.0128 9.2645 2.1344 C 0 0 0 0 0 0 5.2252 10.2192 0.9447 C 0 0 0 0 0 0 1.5770 6.2595 0.6740 C 0 0 0 0 0 0 2.7495 5.8906 0.6827 O 0 0 0 0 0 0 0.5132 5.4638 0.4731 N 0 0 0 0 0 0 0.4538 4.0502 0.3209 C 0 0 0 0 0 0 -0.7521 3.5063 -0.1726 C 0 0 0 0 0 0 -0.8949 2.1149 -0.3361 C 0 0 0 0 0 0 0.1657 1.2527 -0.0025 C 0 0 0 0 0 0 1.3694 1.7811 0.4970 C 0 0 0 0 0 0 1.5143 3.1735 0.6634 C 0 0 0 0 0 0 2.3894 0.9354 0.8198 O 0 0 0 0 0 0 -1.0250 9.8467 2.2534 H 0 0 0 0 0 0 -0.5461 7.4282 2.0114 H 0 0 0 0 0 0 2.9925 8.3742 -0.2985 H 0 0 0 0 0 0 0.5148 11.5350 1.2412 H 0 0 0 0 0 0 3.8296 13.1762 1.7440 H 0 0 0 0 0 0 3.0830 11.8429 2.5733 H 0 0 0 0 0 0 5.0192 13.0687 3.7355 H 0 0 0 0 0 0 6.1249 12.3351 2.6213 H 0 0 0 0 0 0 4.1878 10.7692 4.4315 H 0 0 0 0 0 0 5.7989 11.2076 4.9195 H 0 0 0 0 0 0 5.7275 8.8903 4.1279 H 0 0 0 0 0 0 6.8178 9.8492 3.1691 H 0 0 0 0 0 0 3.9531 9.1200 2.3446 H 0 0 0 0 0 0 5.3907 8.2817 1.8484 H 0 0 0 0 0 0 5.1613 9.6461 0.0193 H 0 0 0 0 0 0 6.2341 10.6322 0.9464 H 0 0 0 0 0 0 -0.3599 5.9557 0.3777 H 0 0 0 0 0 0 -1.5793 4.1491 -0.4370 H 0 0 0 0 0 0 -1.8184 1.7058 -0.7190 H 0 0 0 0 0 0 0.0572 0.1849 -0.1288 H 0 0 0 0 0 0 2.4427 3.5520 1.0616 H 0 0 0 0 0 0 3.1776 1.3801 1.0923 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC00837460 > 5.0297 > 0.000111204 > 1 > ZINC00837460-577 $$$$ ZINC00845957 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.5343 3.8931 -0.0304 C 0 0 0 0 0 0 2.0187 4.7185 1.0034 O 0 0 0 0 0 0 0.7194 4.5124 1.4148 C 0 0 0 0 0 0 -0.1266 3.4974 0.9033 C 0 0 0 0 0 0 -1.4412 3.3575 1.3885 C 0 0 0 0 0 0 -1.9265 4.2250 2.3846 C 0 0 0 0 0 0 -1.0998 5.2436 2.8980 C 0 0 0 0 0 0 0.2196 5.3748 2.4121 C 0 0 0 0 0 0 -1.5770 6.0528 3.8633 N 0 0 0 0 0 0 -1.5051 7.3751 4.1139 C 0 0 0 0 0 0 -2.0468 7.8851 5.3232 C 0 0 0 0 0 0 -2.0672 9.2088 5.5878 N 0 0 0 0 0 0 -1.5181 10.0204 4.6517 C 0 0 0 0 0 0 -0.9563 9.5126 3.4661 C 0 0 0 0 0 0 -0.9463 8.1859 3.1904 N 0 0 0 0 0 0 -0.4758 10.5035 2.7147 N 0 0 0 0 0 0 -0.7614 11.6531 3.4764 O 0 0 0 0 0 0 -1.4135 11.3490 4.6869 N 0 0 0 0 0 0 -2.5235 7.0276 6.2472 N 0 0 0 0 0 0 -3.1604 7.1637 7.4262 C 0 0 0 0 0 0 -2.7887 6.3402 8.5071 C 0 0 0 0 0 0 -3.4539 6.4540 9.7419 C 0 0 0 0 0 0 -4.4975 7.3855 9.9037 C 0 0 0 0 0 0 -4.8877 8.2158 8.8239 C 0 0 0 0 0 0 -4.2121 8.0913 7.5926 C 0 0 0 0 0 0 -5.8997 9.1493 8.8905 O 0 0 0 0 0 0 -6.5685 9.3268 10.1303 C 0 0 0 0 0 0 3.5579 4.1937 -0.2533 H 0 0 0 0 0 0 1.9539 3.9944 -0.9485 H 0 0 0 0 0 0 2.5569 2.8449 0.2706 H 0 0 0 0 0 0 0.2091 2.8129 0.1395 H 0 0 0 0 0 0 -2.0804 2.5819 0.9935 H 0 0 0 0 0 0 -2.9393 4.1029 2.7400 H 0 0 0 0 0 0 0.8664 6.1468 2.8019 H 0 0 0 0 0 0 -2.3589 5.6605 4.3672 H 0 0 0 0 0 0 -2.0637 6.1357 6.1363 H 0 0 0 0 0 0 -1.9883 5.6218 8.4055 H 0 0 0 0 0 0 -3.1616 5.8249 10.5697 H 0 0 0 0 0 0 -4.9834 7.4430 10.8657 H 0 0 0 0 0 0 -4.5119 8.7237 6.7701 H 0 0 0 0 0 0 -5.8778 9.6387 10.9149 H 0 0 0 0 0 0 -7.3206 10.1084 10.0241 H 0 0 0 0 0 0 -7.0818 8.4156 10.4401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 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 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00845957 > 19.6831 > 9.09278e-05 > 1 > ZINC00845957-578 $$$$ ZINC00848822 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.9761 7.5983 12.3042 C 0 0 0 0 0 0 -4.4816 7.2263 10.9218 C 0 0 0 0 0 0 -3.1060 7.2690 10.6258 C 0 0 0 0 0 0 -2.6526 6.9163 9.3412 C 0 0 0 0 0 0 -3.5599 6.5119 8.3387 C 0 0 0 0 0 0 -4.9483 6.4776 8.6352 C 0 0 0 0 0 0 -5.3966 6.8301 9.9267 C 0 0 0 0 0 0 -5.9777 6.0803 7.5902 C 0 0 0 0 0 0 -3.0208 6.1637 7.0197 C 0 0 0 0 0 0 -2.1599 6.9089 6.2504 C 0 0 0 0 0 0 -1.7392 6.1202 4.7555 S 0 0 0 0 0 0 -2.7616 4.7732 5.2347 C 0 0 0 0 0 0 -3.3369 4.9363 6.4213 N 0 0 0 0 0 0 -2.9340 3.6271 4.4777 N 0 0 0 0 0 0 -2.3927 3.1827 3.3330 C 0 0 0 0 0 0 -1.8712 1.8726 3.2784 C 0 0 0 0 0 0 -1.3093 1.3846 2.0816 C 0 0 0 0 0 0 -1.2736 2.2084 0.9411 C 0 0 0 0 0 0 -1.8038 3.5120 0.9817 C 0 0 0 0 0 0 -2.3651 3.9976 2.1795 C 0 0 0 0 0 0 -0.5758 1.5675 -0.5785 S 0 0 0 0 0 0 0.8115 1.1496 -0.3426 O 0 0 0 0 0 0 -0.9266 2.4749 -1.6785 O 0 0 0 0 0 0 -1.4749 0.1490 -0.8359 N 0 0 0 0 0 0 -5.0609 6.7062 12.9251 H 0 0 0 0 0 0 -4.2912 8.2927 12.7915 H 0 0 0 0 0 0 -5.9555 8.0747 12.2506 H 0 0 0 0 0 0 -2.3932 7.5674 11.3810 H 0 0 0 0 0 0 -1.5946 6.9447 9.1255 H 0 0 0 0 0 0 -6.4520 6.7986 10.1564 H 0 0 0 0 0 0 -5.9554 5.0020 7.4312 H 0 0 0 0 0 0 -6.9862 6.3559 7.8984 H 0 0 0 0 0 0 -5.7758 6.5731 6.6388 H 0 0 0 0 0 0 -1.7542 7.8814 6.4793 H 0 0 0 0 0 0 -3.3740 2.9132 5.0380 H 0 0 0 0 0 0 -1.8883 1.2364 4.1515 H 0 0 0 0 0 0 -0.9009 0.3860 2.0275 H 0 0 0 0 0 0 -1.7787 4.1313 0.0970 H 0 0 0 0 0 0 -2.7789 4.9953 2.2036 H 0 0 0 0 0 0 -2.3981 0.4087 -1.1756 H 0 0 0 0 0 0 -0.9842 -0.4118 -1.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00848822 > -33.7649 > 0.000142105 > 1 > ZINC00848822-579 $$$$ ZINC00848824 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.5247 -0.6515 -0.6993 C 0 0 0 0 0 0 -0.1806 0.0415 -0.5664 C 0 0 0 0 0 0 0.9929 -0.6456 -0.9372 C 0 0 0 0 0 0 2.2502 -0.0230 -0.8228 C 0 0 0 0 0 0 2.3576 1.2984 -0.3373 C 0 0 0 0 0 0 1.1775 1.9817 0.0332 C 0 0 0 0 0 0 -0.0874 1.3654 -0.0774 C 0 0 0 0 0 0 -1.3290 2.1372 0.3322 C 0 0 0 0 0 0 3.6749 1.9420 -0.2130 C 0 0 0 0 0 0 4.9179 1.3550 -0.2850 C 0 0 0 0 0 0 6.2203 2.4954 -0.0903 S 0 0 0 0 0 0 5.0185 3.7617 0.0975 C 0 0 0 0 0 0 3.7672 3.3256 0.0025 N 0 0 0 0 0 0 5.3276 5.0972 0.2915 N 0 0 0 0 0 0 6.4778 5.7884 0.3131 C 0 0 0 0 0 0 7.5594 5.3713 1.1201 C 0 0 0 0 0 0 8.7557 6.1153 1.1400 C 0 0 0 0 0 0 8.8663 7.2772 0.3537 C 0 0 0 0 0 0 7.7886 7.7085 -0.4432 C 0 0 0 0 0 0 6.5929 6.9626 -0.4612 C 0 0 0 0 0 0 10.3831 8.2281 0.4038 S 0 0 0 0 0 0 11.5000 7.3936 -0.0553 O 0 0 0 0 0 0 10.1271 9.5525 -0.1768 O 0 0 0 0 0 0 10.6157 8.4826 2.0677 N 0 0 0 0 0 0 -2.1729 -0.0992 -1.3798 H 0 0 0 0 0 0 -1.4149 -1.6634 -1.0899 H 0 0 0 0 0 0 -2.0165 -0.7195 0.2712 H 0 0 0 0 0 0 0.9364 -1.6565 -1.3141 H 0 0 0 0 0 0 3.1314 -0.5702 -1.1195 H 0 0 0 0 0 0 1.2459 2.9919 0.4098 H 0 0 0 0 0 0 -1.8507 1.6211 1.1383 H 0 0 0 0 0 0 -1.0780 3.1381 0.6840 H 0 0 0 0 0 0 -2.0096 2.2415 -0.5128 H 0 0 0 0 0 0 5.1490 0.3137 -0.4383 H 0 0 0 0 0 0 4.5023 5.6611 0.1584 H 0 0 0 0 0 0 7.4768 4.4848 1.7321 H 0 0 0 0 0 0 9.5905 5.8054 1.7516 H 0 0 0 0 0 0 7.8854 8.6056 -1.0372 H 0 0 0 0 0 0 5.7723 7.2958 -1.0803 H 0 0 0 0 0 0 11.5760 8.7890 2.2071 H 0 0 0 0 0 0 9.9633 9.1980 2.3800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC00848824 > -39.5267 > 0.000123411 > 1 > ZINC00848824-580 $$$$ ZINC00850688 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.8700 -0.7507 1.3646 C 0 0 0 0 0 0 6.0935 -0.6780 0.1789 O 0 0 0 0 0 0 4.8991 0.0111 0.2143 C 0 0 0 0 0 0 4.3797 0.6204 1.3825 C 0 0 0 0 0 0 3.1525 1.3059 1.3465 C 0 0 0 0 0 0 2.4167 1.3949 0.1487 C 0 0 0 0 0 0 2.9363 0.7928 -1.0161 C 0 0 0 0 0 0 4.1736 0.1022 -0.9953 C 0 0 0 0 0 0 4.7258 -0.5054 -2.1039 O 0 0 0 0 0 0 4.1078 -0.3068 -3.3661 C 0 0 0 0 0 0 1.1189 2.1077 0.1133 C 0 0 0 0 0 0 -0.0900 1.4397 0.4331 C 0 0 0 0 0 0 -1.3669 2.0701 0.4186 C 0 0 0 0 0 0 -1.3895 3.4242 0.0713 N 0 0 0 0 0 0 -2.4464 4.3035 -0.0127 C 0 0 0 0 0 0 -3.8402 4.2346 0.2187 C 0 0 0 0 0 0 -4.6365 5.3776 0.0148 C 0 0 0 0 0 0 -4.0488 6.5829 -0.4140 C 0 0 0 0 0 0 -2.6596 6.6495 -0.6343 C 0 0 0 0 0 0 -1.8445 5.5152 -0.4336 C 0 0 0 0 0 0 -0.4770 5.3824 -0.5851 N 0 0 0 0 0 0 -0.1885 4.1154 -0.2696 C 0 0 0 0 0 0 1.0727 3.4698 -0.2496 C 0 0 0 0 0 0 2.2862 4.2126 -0.5987 C 0 0 0 0 0 0 3.2531 4.7886 -0.8732 N 0 0 0 0 0 0 -2.5375 1.4788 0.6880 N 0 0 0 0 0 0 -0.0359 0.0231 0.7921 C 0 0 0 0 0 0 0.0028 -1.0991 1.0745 N 0 0 0 0 0 0 7.7836 -1.3091 1.1609 H 0 0 0 0 0 0 7.1615 0.2413 1.7123 H 0 0 0 0 0 0 6.3359 -1.2724 2.1597 H 0 0 0 0 0 0 4.9070 0.5768 2.3226 H 0 0 0 0 0 0 2.7795 1.7663 2.2504 H 0 0 0 0 0 0 2.3653 0.8732 -1.9278 H 0 0 0 0 0 0 4.7080 -0.7881 -4.1382 H 0 0 0 0 0 0 3.1133 -0.7532 -3.3969 H 0 0 0 0 0 0 4.0392 0.7530 -3.6156 H 0 0 0 0 0 0 -4.3281 3.3377 0.5621 H 0 0 0 0 0 0 -5.7014 5.3328 0.1917 H 0 0 0 0 0 0 -4.6597 7.4598 -0.5691 H 0 0 0 0 0 0 -2.2052 7.5740 -0.9568 H 0 0 0 0 0 0 -2.6283 0.4763 0.6386 H 0 0 0 0 0 0 -3.3323 2.0208 0.3902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 23 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 26 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 M END > ZINC00850688 > 19.6885 > 7.84662e-05 > 1 > ZINC00850688-581 $$$$ ZINC00858222 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.2872 4.4499 -3.8154 C 0 0 0 0 0 0 -1.0439 5.1784 -3.5457 C 0 0 0 0 0 0 -1.6472 5.6890 -4.8648 C 0 0 0 0 0 0 -2.0687 4.3158 -2.7714 C 0 0 0 0 0 0 -1.6438 4.0011 -1.3346 C 0 0 0 0 0 0 -1.8405 4.7998 -0.4234 O 0 0 0 0 0 0 -1.0094 2.7770 -1.1545 N 0 0 0 0 0 0 0.0905 2.4262 0.1069 S 0 0 0 0 0 0 0.3104 0.9736 0.0528 O 0 0 0 0 0 0 1.2245 3.3513 -0.0349 O 0 0 0 0 0 0 -0.8154 2.8156 1.6056 C 0 0 0 0 0 0 -0.4442 3.9215 2.3925 C 0 0 0 0 0 0 -1.1661 4.2195 3.5656 C 0 0 0 0 0 0 -2.2581 3.4055 3.9597 C 0 0 0 0 0 0 -2.6232 2.3032 3.1547 C 0 0 0 0 0 0 -1.9019 2.0047 1.9815 C 0 0 0 0 0 0 -3.0436 3.6497 5.1182 N 0 0 0 0 0 0 -2.7834 4.4124 6.1921 C 0 0 0 0 0 0 -1.7536 5.0606 6.3698 O 0 0 0 0 0 0 -3.8543 4.4134 7.2081 C 0 0 0 0 0 0 -3.9379 5.0595 8.4112 C 0 0 0 0 0 0 -5.1923 4.7029 8.9811 C 0 0 0 0 0 0 -5.7871 3.8621 8.0839 C 0 0 0 0 0 0 -4.9863 3.6739 6.9980 O 0 0 0 0 0 0 0.9727 5.0856 -4.3773 H 0 0 0 0 0 0 0.7995 4.1810 -2.8905 H 0 0 0 0 0 0 0.1371 3.5383 -4.3946 H 0 0 0 0 0 0 -0.8181 6.0550 -2.9345 H 0 0 0 0 0 0 -2.5566 6.2646 -4.6881 H 0 0 0 0 0 0 -0.9496 6.3422 -5.3906 H 0 0 0 0 0 0 -1.8991 4.8663 -5.5350 H 0 0 0 0 0 0 -2.2779 3.3913 -3.3102 H 0 0 0 0 0 0 -3.0186 4.8484 -2.7085 H 0 0 0 0 0 0 -0.7933 2.1981 -1.9593 H 0 0 0 0 0 0 0.3842 4.5438 2.0867 H 0 0 0 0 0 0 -0.8672 5.0846 4.1384 H 0 0 0 0 0 0 -3.4550 1.6722 3.4321 H 0 0 0 0 0 0 -2.1704 1.1586 1.3664 H 0 0 0 0 0 0 -3.9203 3.1563 5.1883 H 0 0 0 0 0 0 -3.1777 5.7097 8.8207 H 0 0 0 0 0 0 -5.6059 5.0217 9.9272 H 0 0 0 0 0 0 -6.7307 3.3351 8.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 M END > ZINC00858222 > -14.3068 > 5.66745e-05 > 1 > ZINC00858222-582 $$$$ ZINC00859413 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 7.9776 9.7053 -3.3288 C 0 0 0 0 0 0 6.8773 10.5327 -2.6444 C 0 0 0 0 0 0 5.7478 9.6697 -2.0749 C 0 0 0 0 0 0 5.4800 8.5916 -2.6010 O 0 0 0 0 0 0 5.1002 10.1833 -1.0145 N 0 0 0 0 0 0 4.0222 9.6375 -0.2622 C 0 0 0 0 0 0 3.2948 10.5240 0.5588 C 0 0 0 0 0 0 2.2228 10.0541 1.3397 C 0 0 0 0 0 0 1.8711 8.6919 1.3167 C 0 0 0 0 0 0 2.6012 7.7833 0.5148 C 0 0 0 0 0 0 3.6712 8.2651 -0.2696 C 0 0 0 0 0 0 2.3108 6.3947 0.4239 N 0 0 0 0 0 0 1.5270 5.6149 1.1876 C 0 0 0 0 0 0 0.8894 5.9994 2.1656 O 0 0 0 0 0 0 1.4594 4.1399 0.7831 C 0 0 0 0 0 0 2.3154 3.9059 -0.3360 O 0 0 0 0 0 0 2.3852 2.6299 -0.8476 C 0 0 0 0 0 0 3.2328 2.4337 -1.9552 C 0 0 0 0 0 0 3.3672 1.1615 -2.5448 C 0 0 0 0 0 0 2.6529 0.0532 -2.0362 C 0 0 0 0 0 0 1.8021 0.2499 -0.9244 C 0 0 0 0 0 0 1.6670 1.5224 -0.3338 C 0 0 0 0 0 0 2.7925 -1.2826 -2.6530 N 0 3 0 0 0 0 3.5444 -1.4006 -3.6152 O 0 0 0 0 0 0 2.1497 -2.2113 -2.1735 O 0 5 0 0 0 0 8.4098 8.9771 -2.6414 H 0 0 0 0 0 0 7.5843 9.1579 -4.1866 H 0 0 0 0 0 0 8.7831 10.3461 -3.6868 H 0 0 0 0 0 0 6.4461 11.2338 -3.3594 H 0 0 0 0 0 0 7.3218 11.1261 -1.8448 H 0 0 0 0 0 0 5.3940 11.1068 -0.7415 H 0 0 0 0 0 0 3.5439 11.5746 0.5923 H 0 0 0 0 0 0 1.6630 10.7400 1.9585 H 0 0 0 0 0 0 1.0355 8.3710 1.9203 H 0 0 0 0 0 0 4.2257 7.5601 -0.8694 H 0 0 0 0 0 0 2.7841 5.8819 -0.3072 H 0 0 0 0 0 0 0.4251 3.8964 0.5357 H 0 0 0 0 0 0 1.7653 3.5326 1.6363 H 0 0 0 0 0 0 3.7872 3.2691 -2.3586 H 0 0 0 0 0 0 4.0242 1.0382 -3.3940 H 0 0 0 0 0 0 1.2460 -0.5829 -0.5183 H 0 0 0 0 0 0 1.0045 1.6187 0.5131 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00859413 > 13.7945 > 7.00582e-05 > 1 > ZINC00859413-583 $$$$ ZINC00859491 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.1491 -1.0105 4.1285 C 0 0 0 0 0 0 5.1798 -1.1030 3.1743 C 0 0 0 0 0 0 4.8869 -0.9691 1.8034 C 0 0 0 0 0 0 3.5611 -0.7347 1.3761 C 0 0 0 0 0 0 2.5308 -0.6560 2.3372 C 0 0 0 0 0 0 2.8237 -0.7899 3.7085 C 0 0 0 0 0 0 3.2484 -0.5958 0.0755 N 0 0 0 0 0 0 4.2191 -0.0381 -1.2353 S 0 0 0 0 0 0 5.2645 -1.0531 -1.4305 O 0 0 0 0 0 0 3.2530 0.2872 -2.2938 O 0 0 0 0 0 0 4.9403 1.4794 -0.6114 C 0 0 0 0 0 0 4.1378 2.6297 -0.5041 C 0 0 0 0 0 0 4.6907 3.8226 0.0027 C 0 0 0 0 0 0 6.0463 3.8743 0.3985 C 0 0 0 0 0 0 6.8420 2.7051 0.2921 C 0 0 0 0 0 0 6.2904 1.5124 -0.2166 C 0 0 0 0 0 0 6.5211 5.1114 0.9150 N 0 0 0 0 0 0 7.7833 5.5317 1.1111 C 0 0 0 0 0 0 8.7871 4.8752 0.8441 O 0 0 0 0 0 0 7.9382 6.9432 1.6974 C 0 0 0 0 0 0 8.6924 7.8670 0.7169 C 0 0 0 0 0 0 8.8765 9.2788 1.3002 C 0 0 0 0 0 0 9.5932 9.2286 2.6590 C 0 0 0 0 0 0 8.8570 8.3067 3.6441 C 0 0 0 0 0 0 8.6729 6.8975 3.0545 C 0 0 0 0 0 0 4.3745 -1.1162 5.1803 H 0 0 0 0 0 0 6.1966 -1.2839 3.4915 H 0 0 0 0 0 0 5.6909 -1.0648 1.0888 H 0 0 0 0 0 0 1.5077 -0.4867 2.0345 H 0 0 0 0 0 0 2.0303 -0.7254 4.4388 H 0 0 0 0 0 0 2.2718 -0.6418 -0.1615 H 0 0 0 0 0 0 3.1037 2.5861 -0.8131 H 0 0 0 0 0 0 4.0621 4.6980 0.0777 H 0 0 0 0 0 0 7.8771 2.6923 0.5987 H 0 0 0 0 0 0 6.8969 0.6226 -0.3025 H 0 0 0 0 0 0 5.8135 5.7939 1.1314 H 0 0 0 0 0 0 6.9457 7.3641 1.8642 H 0 0 0 0 0 0 9.6707 7.4414 0.4849 H 0 0 0 0 0 0 8.1561 7.9272 -0.2311 H 0 0 0 0 0 0 7.9044 9.7600 1.4151 H 0 0 0 0 0 0 9.4452 9.8965 0.6040 H 0 0 0 0 0 0 9.6735 10.2331 3.0762 H 0 0 0 0 0 0 10.6148 8.8715 2.5194 H 0 0 0 0 0 0 7.8837 8.7337 3.8896 H 0 0 0 0 0 0 9.4120 8.2471 4.5813 H 0 0 0 0 0 0 8.1225 6.2725 3.7591 H 0 0 0 0 0 0 9.6503 6.4269 2.9310 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC00859491 > -0.767334 > 8.29311e-05 > 1 > ZINC00859491-584 $$$$ ZINC00859871 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.6395 5.8108 1.4744 C 0 0 0 0 0 0 3.8766 6.3386 0.2431 C 0 0 1 0 0 0 4.5046 6.1385 -0.6273 H 0 0 0 0 0 0 2.5173 5.6370 0.0126 C 0 0 0 0 0 0 2.6236 4.1412 -0.3019 C 0 0 0 0 0 0 3.5270 3.7337 -1.0287 O 0 0 0 0 0 0 1.6733 3.3564 0.2361 N 0 0 0 0 0 0 1.5209 1.9470 0.1377 C 0 0 0 0 0 0 0.2316 1.4156 0.3652 C 0 0 0 0 0 0 0.0120 0.0251 0.3024 C 0 0 0 0 0 0 1.0863 -0.8393 0.0246 C 0 0 0 0 0 0 2.3791 -0.3269 -0.1907 C 0 0 0 0 0 0 2.5975 1.0641 -0.1298 C 0 0 0 0 0 0 0.7848 -2.6020 -0.0614 S 0 0 0 0 0 0 2.0510 -3.2885 -0.3471 O 0 0 0 0 0 0 -0.0710 -3.0072 1.0608 O 0 0 0 0 0 0 -0.1559 -2.7468 -1.4680 N 0 0 0 0 0 0 3.6901 7.8487 0.3263 C 0 0 0 0 0 0 2.9860 8.4306 1.4042 C 0 0 0 0 0 0 2.8134 9.8269 1.4700 C 0 0 0 0 0 0 3.3422 10.6508 0.4584 C 0 0 0 0 0 0 4.0438 10.0772 -0.6190 C 0 0 0 0 0 0 4.2168 8.6809 -0.6849 C 0 0 0 0 0 0 4.8675 4.7488 1.3794 H 0 0 0 0 0 0 5.5900 6.3326 1.5908 H 0 0 0 0 0 0 4.0728 5.9469 2.3952 H 0 0 0 0 0 0 2.0168 6.1024 -0.8373 H 0 0 0 0 0 0 1.8693 5.7926 0.8753 H 0 0 0 0 0 0 0.9450 3.8418 0.7344 H 0 0 0 0 0 0 -0.6027 2.0671 0.5810 H 0 0 0 0 0 0 -0.9715 -0.3910 0.4673 H 0 0 0 0 0 0 3.1987 -1.0000 -0.3965 H 0 0 0 0 0 0 3.6015 1.4317 -0.2842 H 0 0 0 0 0 0 0.4501 -2.6248 -2.2762 H 0 0 0 0 0 0 -0.5729 -3.6749 -1.4727 H 0 0 0 0 0 0 2.5764 7.8099 2.1872 H 0 0 0 0 0 0 2.2762 10.2665 2.2978 H 0 0 0 0 0 0 3.2109 11.7220 0.5089 H 0 0 0 0 0 0 4.4507 10.7082 -1.3959 H 0 0 0 0 0 0 4.7570 8.2535 -1.5175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00859871 > 2_S_18_4_1_3 > -18.242 > 7.60884e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC00859871-585 $$$$ ZINC00859873 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.6900 5.9263 -0.7651 C 0 0 0 0 0 0 3.8742 6.3343 0.4776 C 0 0 2 0 0 0 4.4628 6.0456 1.3507 H 0 0 0 0 0 0 2.5050 5.6214 0.5777 C 0 0 0 0 0 0 2.5951 4.1012 0.7470 C 0 0 0 0 0 0 3.4648 3.6186 1.4689 O 0 0 0 0 0 0 1.6683 3.3789 0.0929 N 0 0 0 0 0 0 1.5095 1.9676 0.0444 C 0 0 0 0 0 0 2.5716 1.0562 0.2714 C 0 0 0 0 0 0 2.3485 -0.3327 0.1854 C 0 0 0 0 0 0 1.0658 -0.8136 -0.1361 C 0 0 0 0 0 0 0.0063 0.0802 -0.3747 C 0 0 0 0 0 0 0.2307 1.4689 -0.2906 C 0 0 0 0 0 0 0.7577 -2.5745 -0.2373 S 0 0 0 0 0 0 -0.0478 -2.8624 -1.4307 O 0 0 0 0 0 0 2.0089 -3.2933 0.0351 O 0 0 0 0 0 0 -0.2450 -2.8510 1.1052 N 0 0 0 0 0 0 3.6937 7.8463 0.5360 C 0 0 0 0 0 0 3.0389 8.5359 -0.5088 C 0 0 0 0 0 0 2.8715 9.9329 -0.4437 C 0 0 0 0 0 0 3.3562 10.6498 0.6667 C 0 0 0 0 0 0 4.0085 9.9684 1.7118 C 0 0 0 0 0 0 4.1765 8.5715 1.6468 C 0 0 0 0 0 0 5.6455 6.4515 -0.7875 H 0 0 0 0 0 0 4.9120 4.8588 -0.7657 H 0 0 0 0 0 0 4.1648 6.1559 -1.6919 H 0 0 0 0 0 0 1.8960 5.8651 -0.2929 H 0 0 0 0 0 0 1.9681 6.0035 1.4467 H 0 0 0 0 0 0 0.9635 3.9155 -0.3864 H 0 0 0 0 0 0 3.5684 1.4008 0.5055 H 0 0 0 0 0 0 3.1570 -1.0277 0.3601 H 0 0 0 0 0 0 -0.9697 -0.3117 -0.6228 H 0 0 0 0 0 0 -0.5922 2.1435 -0.4776 H 0 0 0 0 0 0 -0.6633 -3.7725 1.0001 H 0 0 0 0 0 0 0.3246 -2.8126 1.9474 H 0 0 0 0 0 0 2.6634 7.9980 -1.3666 H 0 0 0 0 0 0 2.3721 10.4552 -1.2467 H 0 0 0 0 0 0 3.2288 11.7215 0.7167 H 0 0 0 0 0 0 4.3815 10.5173 2.5644 H 0 0 0 0 0 0 4.6787 8.0608 2.4560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00859873 > 2_R_18_4_1_3 > -18.2407 > 7.7124e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC00859873-586 $$$$ ZINC00859942 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.3357 3.9380 0.1670 C 0 0 0 0 0 0 3.2985 3.2276 -0.6920 C 0 0 0 0 0 0 3.5994 2.8852 -1.8320 O 0 0 0 0 0 0 2.1056 3.0169 -0.1098 N 0 0 0 0 0 0 0.9371 2.3918 -0.6289 C 0 0 0 0 0 0 0.7248 2.1271 -2.0030 C 0 0 0 0 0 0 -0.4671 1.5126 -2.4292 C 0 0 0 0 0 0 -1.4609 1.1674 -1.4953 C 0 0 0 0 0 0 -1.2773 1.4416 -0.1247 C 0 0 0 0 0 0 -0.0698 2.0486 0.2994 C 0 0 0 0 0 0 -2.3251 1.0574 0.7562 N 0 0 0 0 0 0 -2.5468 1.4017 2.0371 C 0 0 0 0 0 0 -1.8515 2.1807 2.6860 O 0 0 0 0 0 0 -3.7912 0.7974 2.6872 C 0 0 0 0 0 0 -4.0018 -0.9798 2.3561 S 0 0 0 0 0 0 -5.7358 -1.1793 2.0743 C 0 0 0 0 0 0 -6.5713 -1.2930 3.2043 C 0 0 0 0 0 0 -7.9560 -1.4912 3.0523 C 0 0 0 0 0 0 -8.5131 -1.5831 1.7642 C 0 0 0 0 0 0 -7.6834 -1.4689 0.6321 C 0 0 0 0 0 0 -6.2917 -1.2569 0.7672 C 0 0 0 0 0 0 -5.4776 -1.1232 -0.4558 N 0 3 0 0 0 0 -5.7225 -1.8851 -1.3848 O 0 0 0 0 0 0 -4.6397 -0.2262 -0.5126 O 0 5 0 0 0 0 3.9715 4.9172 0.4774 H 0 0 0 0 0 0 4.5674 3.3482 1.0537 H 0 0 0 0 0 0 5.2589 4.0821 -0.3953 H 0 0 0 0 0 0 2.0390 3.3143 0.8504 H 0 0 0 0 0 0 1.4583 2.3876 -2.7511 H 0 0 0 0 0 0 -0.6182 1.3078 -3.4789 H 0 0 0 0 0 0 -2.3690 0.6963 -1.8443 H 0 0 0 0 0 0 0.1055 2.2477 1.3449 H 0 0 0 0 0 0 -3.0335 0.4545 0.3543 H 0 0 0 0 0 0 -3.7549 0.9549 3.7656 H 0 0 0 0 0 0 -4.6611 1.3404 2.3174 H 0 0 0 0 0 0 -6.1451 -1.2394 4.1961 H 0 0 0 0 0 0 -8.5885 -1.5815 3.9244 H 0 0 0 0 0 0 -9.5757 -1.7423 1.6437 H 0 0 0 0 0 0 -8.1164 -1.5384 -0.3559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00859942 > 17.7155 > 0.000116337 > 1 > ZINC00859942-587 $$$$ ZINC00867970 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.4643 -4.9126 -2.4801 C 0 0 0 0 0 0 2.5899 -3.7063 -2.5433 C 0 0 0 0 0 0 1.3498 -3.5921 -3.1189 C 0 0 0 0 0 0 0.7942 -2.2843 -2.9947 C 0 0 0 0 0 0 1.6153 -1.4139 -2.3260 C 0 0 0 0 0 0 3.0971 -2.1936 -1.8340 S 0 0 0 0 0 0 1.3941 -0.0089 -2.0074 C 0 0 0 0 0 0 2.2555 0.8938 -1.3140 C 0 0 0 0 0 0 1.5461 2.0582 -1.2976 C 0 0 0 0 0 0 0.3558 1.8474 -1.9532 N 0 0 0 0 0 0 -0.3563 2.5346 -2.1526 H 0 0 0 0 0 0 0.2566 0.5750 -2.3874 N 0 0 0 0 0 0 2.0017 3.3222 -0.6765 C 0 0 0 0 0 0 3.1889 3.4995 -0.4064 O 0 0 0 0 0 0 1.0381 4.2095 -0.3844 N 0 0 0 0 0 0 1.2577 5.4280 0.1763 N 0 0 0 0 0 0 0.2614 6.1872 0.4824 C 0 0 0 0 0 0 -1.1654 5.8280 0.3799 C 0 0 0 0 0 0 -1.6623 4.6178 0.9156 C 0 0 0 0 0 0 -3.0278 4.3004 0.7985 C 0 0 0 0 0 0 -3.9000 5.1965 0.1565 C 0 0 0 0 0 0 -3.4314 6.4164 -0.3679 C 0 0 0 0 0 0 -2.0545 6.7285 -0.2467 C 0 0 0 0 0 0 -4.3692 7.2272 -0.9732 O 0 0 0 0 0 0 -3.9359 8.4728 -1.5011 C 0 0 0 0 0 0 -5.2208 4.8985 0.0348 O 0 0 0 0 0 0 4.4190 -4.7233 -2.9714 H 0 0 0 0 0 0 3.6666 -5.1888 -1.4451 H 0 0 0 0 0 0 2.9966 -5.7662 -2.9711 H 0 0 0 0 0 0 0.8243 -4.3915 -3.6207 H 0 0 0 0 0 0 -0.1749 -2.0191 -3.3913 H 0 0 0 0 0 0 3.2347 0.7199 -0.8925 H 0 0 0 0 0 0 0.0746 3.9740 -0.5543 H 0 0 0 0 0 0 0.4887 7.1931 0.8380 H 0 0 0 0 0 0 -1.0038 3.9339 1.4334 H 0 0 0 0 0 0 -3.4105 3.3759 1.2071 H 0 0 0 0 0 0 -1.6586 7.6530 -0.6390 H 0 0 0 0 0 0 -3.5190 9.1131 -0.7224 H 0 0 0 0 0 0 -3.1965 8.3358 -2.2914 H 0 0 0 0 0 0 -4.7879 8.9959 -1.9354 H 0 0 0 0 0 0 -5.6600 5.6131 -0.4073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00867970 > 19.2116 > 6.65105e-05 > 1 > ZINC00867970-588 $$$$ ZINC00867970 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5093 -4.9390 -2.6521 C 0 0 0 0 0 0 2.6478 -3.7216 -2.6508 C 0 0 0 0 0 0 1.4634 -3.5250 -3.3127 C 0 0 0 0 0 0 0.9040 -2.2329 -3.0861 C 0 0 0 0 0 0 1.6702 -1.4521 -2.2583 C 0 0 0 0 0 0 3.0967 -2.3085 -1.7316 S 0 0 0 0 0 0 1.4039 -0.1062 -1.8008 C 0 0 0 0 0 0 2.2624 0.8756 -1.3946 C 0 0 0 0 0 0 1.4144 1.9698 -1.0538 C 0 0 0 0 0 0 0.1238 1.6847 -1.2266 N 0 0 0 0 0 0 -0.7168 -0.0893 -1.8884 H 0 0 0 0 0 0 0.1348 0.4141 -1.6798 N 0 0 0 0 0 0 1.9852 3.2670 -0.5533 C 0 0 0 0 0 0 3.1951 3.4363 -0.3934 O 0 0 0 0 0 0 1.0433 4.1852 -0.3100 N 0 0 0 0 0 0 1.2594 5.4352 0.1774 N 0 0 0 0 0 0 0.2595 6.2129 0.4188 C 0 0 0 0 0 0 -1.1710 5.8599 0.3211 C 0 0 0 0 0 0 -1.6834 4.6616 0.8701 C 0 0 0 0 0 0 -3.0539 4.3622 0.7641 C 0 0 0 0 0 0 -3.9176 5.2642 0.1194 C 0 0 0 0 0 0 -3.4343 6.4712 -0.4209 C 0 0 0 0 0 0 -2.0525 6.7652 -0.3099 C 0 0 0 0 0 0 -4.3643 7.2899 -1.0284 O 0 0 0 0 0 0 -3.9095 8.5084 -1.5993 C 0 0 0 0 0 0 -5.2445 4.9871 0.0099 O 0 0 0 0 0 0 4.5021 -4.7088 -3.0393 H 0 0 0 0 0 0 3.6248 -5.3315 -1.6416 H 0 0 0 0 0 0 3.0809 -5.7268 -3.2721 H 0 0 0 0 0 0 0.9823 -4.2561 -3.9466 H 0 0 0 0 0 0 -0.0257 -1.9252 -3.5407 H 0 0 0 0 0 0 3.3408 0.8356 -1.3441 H 0 0 0 0 0 0 0.0888 3.9079 -0.4991 H 0 0 0 0 0 0 0.4874 7.2382 0.7125 H 0 0 0 0 0 0 -1.0326 3.9690 1.3855 H 0 0 0 0 0 0 -3.4440 3.4446 1.1802 H 0 0 0 0 0 0 -1.6460 7.6799 -0.7135 H 0 0 0 0 0 0 -3.4730 9.1640 -0.8446 H 0 0 0 0 0 0 -3.1795 8.3306 -2.3903 H 0 0 0 0 0 0 -4.7539 9.0354 -2.0436 H 0 0 0 0 0 0 -5.6665 5.7025 -0.4469 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC00867970 > 25.6922 > 5.09987e-05 > 1 > ZINC00867970-589 $$$$ ZINC00882482 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.4662 2.0908 3.4491 C 0 0 0 0 0 0 0.5419 0.9676 3.4401 N 0 0 0 0 0 0 0.2755 0.0673 4.4136 C 0 0 0 0 0 0 -0.6141 -0.8550 4.0328 N 0 0 0 0 0 0 -0.9720 -0.5318 2.7456 N 0 0 0 0 0 0 -0.2644 0.5555 2.4426 C 0 0 0 0 0 0 -0.3416 1.3997 0.8948 S 0 0 0 0 0 0 -1.7347 0.4896 0.1375 C 0 0 0 0 0 0 -2.1403 0.9819 -1.2520 C 0 0 0 0 0 0 -3.2129 0.6144 -1.7230 O 0 0 0 0 0 0 -1.2766 1.8052 -1.8720 N 0 0 0 0 0 0 -1.3580 2.4225 -3.1505 C 0 0 0 0 0 0 -0.4570 3.4909 -3.4044 C 0 0 0 0 0 0 -0.4488 4.1593 -4.6495 C 0 0 0 0 0 0 -1.3552 3.7285 -5.6290 C 0 0 0 0 0 0 -2.2282 2.6871 -5.3976 C 0 0 0 0 0 0 -2.2577 2.0062 -4.1699 C 0 0 0 0 0 0 -2.9821 2.4730 -6.5060 O 0 0 0 0 0 0 -2.5586 3.4234 -7.4489 C 0 0 0 0 0 0 -1.5339 4.2032 -6.8873 O 0 0 0 0 0 0 0.8762 0.0581 5.7456 C 0 0 0 0 0 0 1.4364 -1.1334 6.2534 C 0 0 0 0 0 0 2.0240 -1.1533 7.5334 C 0 0 0 0 0 0 2.0495 0.0161 8.3159 C 0 0 0 0 0 0 1.4843 1.2076 7.8195 C 0 0 0 0 0 0 0.8984 1.2271 6.5381 C 0 0 0 0 0 0 2.6207 -0.0167 9.5526 O 0 0 0 0 0 0 0.9313 3.0029 3.7138 H 0 0 0 0 0 0 2.2676 1.9191 4.1676 H 0 0 0 0 0 0 1.9182 2.2150 2.4649 H 0 0 0 0 0 0 -2.6047 0.5592 0.7919 H 0 0 0 0 0 0 -1.4781 -0.5675 0.0602 H 0 0 0 0 0 0 -0.4777 2.0490 -1.3050 H 0 0 0 0 0 0 0.2360 3.8120 -2.6406 H 0 0 0 0 0 0 0.2312 4.9746 -4.8460 H 0 0 0 0 0 0 -2.9518 1.1900 -4.0400 H 0 0 0 0 0 0 -3.3977 4.0638 -7.7236 H 0 0 0 0 0 0 -2.1867 2.9145 -8.3389 H 0 0 0 0 0 0 1.4126 -2.0356 5.6586 H 0 0 0 0 0 0 2.4520 -2.0684 7.9169 H 0 0 0 0 0 0 1.4913 2.1101 8.4128 H 0 0 0 0 0 0 0.4568 2.1402 6.1672 H 0 0 0 0 0 0 2.5593 0.7963 10.0291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00882482 > 6.2129 > 0.000120161 > 1 > ZINC00882482-590 $$$$ ZINC00884868 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -7.4898 1.1049 -0.6471 C 0 0 0 0 0 0 -6.2559 1.9694 -0.3552 C 0 0 0 0 0 0 -4.9681 1.1373 -0.2034 C 0 0 0 0 0 0 -3.7169 1.9901 0.0348 C 0 0 0 0 0 0 -3.8261 3.1246 0.4950 O 0 0 0 0 0 0 -2.5481 1.4015 -0.2724 N 0 0 0 0 0 0 -1.2242 1.9141 -0.1764 C 0 0 0 0 0 0 -0.9188 3.2931 -0.0918 C 0 0 0 0 0 0 0.4202 3.7176 -0.0137 C 0 0 0 0 0 0 1.4653 2.7760 -0.0311 C 0 0 0 0 0 0 1.1829 1.3983 -0.1366 C 0 0 0 0 0 0 -0.1684 0.9772 -0.2037 C 0 0 0 0 0 0 2.2930 0.5087 -0.1429 N 0 0 0 0 0 0 2.3547 -0.7931 -0.4681 C 0 0 0 0 0 0 1.4043 -1.4789 -0.8398 O 0 0 0 0 0 0 3.7007 -1.3882 -0.3607 C 0 0 0 0 0 0 4.1271 -2.6686 -0.6047 C 0 0 0 0 0 0 5.5274 -2.6962 -0.3432 C 0 0 0 0 0 0 5.8418 -1.4227 0.0404 C 0 0 0 0 0 0 4.7509 -0.6068 0.0387 O 0 0 0 0 0 0 7.1500 -0.9651 0.4063 N 0 3 0 0 0 0 8.0765 -1.7693 0.3827 O 0 0 0 0 0 0 7.2714 0.2130 0.7241 O 0 5 0 0 0 0 -7.3723 0.5462 -1.5761 H 0 0 0 0 0 0 -7.6705 0.3896 0.1558 H 0 0 0 0 0 0 -8.3821 1.7243 -0.7445 H 0 0 0 0 0 0 -6.4299 2.5455 0.5553 H 0 0 0 0 0 0 -6.1284 2.7002 -1.1555 H 0 0 0 0 0 0 -4.8207 0.5341 -1.1000 H 0 0 0 0 0 0 -5.0718 0.4454 0.6329 H 0 0 0 0 0 0 -2.6178 0.4430 -0.5741 H 0 0 0 0 0 0 -1.6940 4.0449 -0.0894 H 0 0 0 0 0 0 0.6431 4.7722 0.0572 H 0 0 0 0 0 0 2.4853 3.1273 0.0294 H 0 0 0 0 0 0 -0.4164 -0.0709 -0.2637 H 0 0 0 0 0 0 3.1871 0.9099 0.0958 H 0 0 0 0 0 0 3.4934 -3.4808 -0.9330 H 0 0 0 0 0 0 6.2148 -3.5264 -0.4227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 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 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00884868 > 22.664 > 7.87219e-05 > 1 > ZINC00884868-591 $$$$ ZINC00889193 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.0822 3.7987 -0.3234 C 0 0 0 0 0 0 -3.7438 3.0900 -0.3053 C 0 0 0 0 0 0 -3.6878 1.6817 -0.2846 C 0 0 0 0 0 0 -2.4430 1.0231 -0.2647 C 0 0 0 0 0 0 -1.2444 1.7643 -0.2639 C 0 0 0 0 0 0 -1.3025 3.1749 -0.2826 C 0 0 0 0 0 0 -2.5469 3.8345 -0.3024 C 0 0 0 0 0 0 -0.0718 1.1075 -0.2447 N 0 0 0 0 0 0 1.2780 1.6452 -0.2376 C 0 0 0 0 0 0 2.3323 0.5369 -0.2129 C 0 0 0 0 0 0 1.9743 -0.6430 -0.1956 O 0 0 0 0 0 0 3.6138 0.9286 -0.2136 N 0 0 0 0 0 0 4.6646 0.0738 -0.1836 N 0 0 0 0 0 0 5.8443 0.5824 -0.2110 C 0 0 0 0 0 0 7.0650 -0.2552 -0.1721 C 0 0 0 0 0 0 6.9276 -1.6712 -0.1942 C 0 0 0 0 0 0 8.0845 -2.4626 -0.1964 C 0 0 0 0 0 0 9.3408 -1.9030 -0.1808 C 0 0 0 0 0 0 9.5230 -0.5150 -0.1551 C 0 0 0 0 0 0 8.3783 0.3207 -0.1396 C 0 0 0 0 0 0 8.6024 1.7750 -0.0939 N 0 3 0 0 0 0 9.3618 2.2541 -0.9279 O 0 0 0 0 0 0 8.0500 2.4227 0.7889 O 0 5 0 0 0 0 10.2782 -2.8833 -0.1930 O 0 0 0 0 0 0 9.5662 -4.0946 -0.2177 C 0 0 0 0 0 0 8.1898 -3.8149 -0.2202 O 0 0 0 0 0 0 -5.4243 3.9821 0.6953 H 0 0 0 0 0 0 -5.0094 4.7564 -0.8397 H 0 0 0 0 0 0 -5.8341 3.1978 -0.8358 H 0 0 0 0 0 0 -4.5972 1.0989 -0.2832 H 0 0 0 0 0 0 -2.4182 -0.0566 -0.2495 H 0 0 0 0 0 0 -0.3989 3.7647 -0.2812 H 0 0 0 0 0 0 -2.5760 4.9141 -0.3148 H 0 0 0 0 0 0 -0.0635 0.0909 -0.2284 H 0 0 0 0 0 0 1.4278 2.2597 -1.1262 H 0 0 0 0 0 0 1.4100 2.2813 0.6386 H 0 0 0 0 0 0 3.8328 1.9125 -0.2291 H 0 0 0 0 0 0 5.9538 1.6656 -0.2718 H 0 0 0 0 0 0 5.9579 -2.1491 -0.2182 H 0 0 0 0 0 0 10.5166 -0.0914 -0.1406 H 0 0 0 0 0 0 9.8274 -4.6563 -1.1157 H 0 0 0 0 0 0 9.8179 -4.6872 0.6629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00889193 > 12.0118 > 6.79338e-05 > 1 > ZINC00889193-592 $$$$ ZINC00892393 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.1732 -0.5872 2.0621 C 0 0 0 0 0 0 -3.3587 -1.2190 0.9299 C 0 0 0 0 0 0 -2.1026 -0.5698 0.8418 O 0 0 0 0 0 0 -1.2169 -0.9657 -0.0935 C 0 0 0 0 0 0 -1.4372 -1.8772 -0.8934 O 0 0 0 0 0 0 0.0551 -0.1870 -0.0595 C 0 0 0 0 0 0 1.0820 -0.4988 -0.9776 C 0 0 0 0 0 0 2.2939 0.2181 -0.9733 C 0 0 0 0 0 0 2.5084 1.2660 -0.0469 C 0 0 0 0 0 0 1.4798 1.5776 0.8737 C 0 0 0 0 0 0 0.2677 0.8606 0.8673 C 0 0 0 0 0 0 3.7413 1.9970 -0.0421 N 0 0 0 0 0 0 4.9605 1.4356 -0.0936 C 0 0 0 0 0 0 5.2203 0.2324 -0.1310 O 0 0 0 0 0 0 6.0607 2.4864 -0.0855 C 0 0 0 0 0 0 5.2925 3.8092 0.0075 C 0 0 2 0 0 0 5.5011 4.2728 0.9717 H 0 0 0 0 0 0 3.8342 3.3367 0.0152 C 0 0 0 0 0 0 2.8986 4.1370 0.0537 O 0 0 0 0 0 0 5.6348 4.7316 -1.0774 N 0 0 0 0 0 0 5.2741 6.0221 -1.1787 C 0 0 0 0 0 0 5.0505 6.8556 -0.0623 C 0 0 0 0 0 0 4.6678 8.1976 -0.2553 C 0 0 0 0 0 0 4.5066 8.7070 -1.5591 C 0 0 0 0 0 0 4.7252 7.8745 -2.6744 C 0 0 0 0 0 0 5.1071 6.5319 -2.4829 C 0 0 0 0 0 0 5.3083 5.7020 -3.5534 O 0 0 0 0 0 0 -3.6589 -0.6881 3.0180 H 0 0 0 0 0 0 -4.3394 0.4747 1.8795 H 0 0 0 0 0 0 -5.1473 -1.0677 2.1536 H 0 0 0 0 0 0 -3.8923 -1.1233 -0.0169 H 0 0 0 0 0 0 -3.2130 -2.2836 1.1191 H 0 0 0 0 0 0 0.9438 -1.2964 -1.6943 H 0 0 0 0 0 0 3.0578 -0.0497 -1.6897 H 0 0 0 0 0 0 1.6076 2.3743 1.5929 H 0 0 0 0 0 0 -0.4959 1.1292 1.5828 H 0 0 0 0 0 0 6.7165 2.3346 0.7719 H 0 0 0 0 0 0 6.6550 2.3988 -0.9954 H 0 0 0 0 0 0 5.6124 4.3554 -2.0212 H 0 0 0 0 0 0 5.1679 6.4832 0.9432 H 0 0 0 0 0 0 4.4952 8.8351 0.5997 H 0 0 0 0 0 0 4.2106 9.7362 -1.7029 H 0 0 0 0 0 0 4.5923 8.2754 -3.6680 H 0 0 0 0 0 0 5.1534 6.1293 -4.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892393 > 16_R_20_18_15_17 > 28.9594 > 9.09498e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00892393-593 $$$$ ZINC00892395 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9792 0.6318 1.0952 C 0 0 0 0 0 0 1.0178 -0.4688 0.6383 C 0 0 0 0 0 0 1.5031 -1.0416 -0.5631 O 0 0 0 0 0 0 0.8089 -2.0366 -1.1497 C 0 0 0 0 0 0 -0.2438 -2.4886 -0.6952 O 0 0 0 0 0 0 1.4466 -2.5326 -2.4039 C 0 0 0 0 0 0 2.6517 -1.9820 -2.9000 C 0 0 0 0 0 0 3.2286 -2.4719 -4.0876 C 0 0 0 0 0 0 2.6141 -3.5228 -4.8090 C 0 0 0 0 0 0 1.4089 -4.0726 -4.3115 C 0 0 0 0 0 0 0.8342 -3.5825 -3.1231 C 0 0 0 0 0 0 3.2009 -4.0191 -6.0187 N 0 0 0 0 0 0 3.3706 -5.3201 -6.3061 C 0 0 0 0 0 0 3.0609 -6.2809 -5.6007 O 0 0 0 0 0 0 4.0260 -5.5110 -7.6658 C 0 0 0 0 0 0 4.2286 -4.0782 -8.1715 C 0 0 1 0 0 0 3.6023 -3.9197 -9.0496 H 0 0 0 0 0 0 3.6544 -3.2454 -7.0198 C 0 0 0 0 0 0 3.6380 -2.0144 -7.0621 O 0 0 0 0 0 0 5.6280 -3.7951 -8.4986 N 0 0 0 0 0 0 6.1152 -2.7036 -9.1131 C 0 0 0 0 0 0 5.3545 -1.9025 -9.9912 C 0 0 0 0 0 0 5.9396 -0.7709 -10.5926 C 0 0 0 0 0 0 7.2806 -0.4374 -10.3180 C 0 0 0 0 0 0 8.0397 -1.2330 -9.4375 C 0 0 0 0 0 0 7.4554 -2.3642 -8.8339 C 0 0 0 0 0 0 8.1723 -3.1398 -7.9622 O 0 0 0 0 0 0 2.9764 0.2302 1.2764 H 0 0 0 0 0 0 2.0634 1.4155 0.3420 H 0 0 0 0 0 0 1.6304 1.0919 2.0197 H 0 0 0 0 0 0 0.9325 -1.2380 1.4074 H 0 0 0 0 0 0 0.0215 -0.0549 0.4753 H 0 0 0 0 0 0 3.1477 -1.1764 -2.3783 H 0 0 0 0 0 0 4.1484 -2.0271 -4.4409 H 0 0 0 0 0 0 0.9131 -4.8785 -4.8339 H 0 0 0 0 0 0 -0.0861 -4.0209 -2.7627 H 0 0 0 0 0 0 3.3682 -6.0841 -8.3194 H 0 0 0 0 0 0 4.9600 -6.0607 -7.5472 H 0 0 0 0 0 0 6.3342 -4.1059 -7.8381 H 0 0 0 0 0 0 4.3251 -2.1392 -10.2105 H 0 0 0 0 0 0 5.3554 -0.1569 -11.2628 H 0 0 0 0 0 0 7.7250 0.4327 -10.7796 H 0 0 0 0 0 0 9.0642 -0.9627 -9.2303 H 0 0 0 0 0 0 9.0593 -2.8365 -7.8473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892395 > 16_S_20_18_15_17 > 28.8685 > 9.05323e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00892395-594 $$$$ ZINC00892397 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3909 -0.5988 -0.5594 C 0 0 0 0 0 0 -0.2304 -0.0575 0.2800 C 0 0 0 0 0 0 -0.7356 0.4409 1.5062 O 0 0 0 0 0 0 0.1156 0.9708 2.4065 C 0 0 0 0 0 0 1.3322 1.0491 2.2252 O 0 0 0 0 0 0 -0.5671 1.4515 3.6428 C 0 0 0 0 0 0 -1.9682 1.3521 3.8119 C 0 0 0 0 0 0 -2.5830 1.8157 4.9910 C 0 0 0 0 0 0 -1.8127 2.3915 6.0292 C 0 0 0 0 0 0 -0.4115 2.4904 5.8582 C 0 0 0 0 0 0 0.2019 2.0250 4.6793 C 0 0 0 0 0 0 -2.4385 2.8656 7.2284 N 0 0 0 0 0 0 -2.0010 2.6039 8.4709 C 0 0 0 0 0 0 -1.0264 1.9201 8.7847 O 0 0 0 0 0 0 -2.8796 3.2640 9.5232 C 0 0 0 0 0 0 -3.9655 3.9644 8.6984 C 0 0 2 0 0 0 -4.9206 3.4755 8.8935 H 0 0 0 0 0 0 -3.5433 3.6306 7.2622 C 0 0 0 0 0 0 -4.1734 4.0535 6.2923 O 0 0 0 0 0 0 -4.0674 5.3954 9.0057 N 0 0 0 0 0 0 -5.0852 6.2331 8.7144 C 0 0 0 0 0 0 -6.2858 5.7886 8.1144 C 0 0 0 0 0 0 -7.3189 6.7021 7.8278 C 0 0 0 0 0 0 -7.1665 8.0665 8.1386 C 0 0 0 0 0 0 -5.9742 8.5173 8.7368 C 0 0 0 0 0 0 -4.9405 7.6033 9.0216 C 0 0 0 0 0 0 -5.8112 9.8369 9.0437 O 0 0 0 0 0 0 -2.1186 0.1844 -0.7726 H 0 0 0 0 0 0 -1.0313 -0.9898 -1.5112 H 0 0 0 0 0 0 -1.9072 -1.4060 -0.0394 H 0 0 0 0 0 0 0.4963 -0.8481 0.4729 H 0 0 0 0 0 0 0.2853 0.7387 -0.2590 H 0 0 0 0 0 0 -2.5889 0.9216 3.0395 H 0 0 0 0 0 0 -3.6561 1.7273 5.0855 H 0 0 0 0 0 0 0.2098 2.9218 6.6303 H 0 0 0 0 0 0 1.2746 2.1101 4.5739 H 0 0 0 0 0 0 -2.2789 3.9519 10.1184 H 0 0 0 0 0 0 -3.2974 2.5072 10.1876 H 0 0 0 0 0 0 -3.1922 5.8645 9.1895 H 0 0 0 0 0 0 -6.4303 4.7524 7.8495 H 0 0 0 0 0 0 -8.2288 6.3530 7.3625 H 0 0 0 0 0 0 -7.9676 8.7544 7.9113 H 0 0 0 0 0 0 -4.0358 7.9709 9.4829 H 0 0 0 0 0 0 -6.5462 10.3793 8.8025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892397 > 16_R_20_18_15_17 > 44.9111 > 9.33568e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00892397-595 $$$$ ZINC00892399 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1883 7.0565 2.1069 C 0 0 0 0 0 0 -6.3623 5.9898 1.0224 C 0 0 0 0 0 0 -5.1876 5.2011 0.9523 O 0 0 0 0 0 0 -5.1179 4.1950 0.0585 C 0 0 0 0 0 0 -6.0331 3.9123 -0.7171 O 0 0 0 0 0 0 -3.8201 3.4607 0.1062 C 0 0 0 0 0 0 -3.6073 2.3742 -0.7706 C 0 0 0 0 0 0 -2.3932 1.6613 -0.7525 C 0 0 0 0 0 0 -1.3608 2.0188 0.1467 C 0 0 0 0 0 0 -1.5744 3.1068 1.0262 C 0 0 0 0 0 0 -2.7888 3.8196 1.0058 C 0 0 0 0 0 0 -0.1241 1.2945 0.1648 N 0 0 0 0 0 0 1.0922 1.8635 0.1783 C 0 0 0 0 0 0 1.3470 3.0681 0.1785 O 0 0 0 0 0 0 2.1976 0.8180 0.1857 C 0 0 0 0 0 0 1.4361 -0.5127 0.1818 C 0 0 1 0 0 0 1.6221 -1.0249 1.1264 H 0 0 0 0 0 0 -0.0248 -0.0460 0.1699 C 0 0 0 0 0 0 -0.9563 -0.8512 0.1686 O 0 0 0 0 0 0 1.8258 -1.3773 -0.9378 N 0 0 0 0 0 0 1.5938 -2.6995 -1.0812 C 0 0 0 0 0 0 0.9829 -3.4764 -0.0703 C 0 0 0 0 0 0 0.7595 -4.8530 -0.2679 C 0 0 0 0 0 0 1.1452 -5.4688 -1.4734 C 0 0 0 0 0 0 1.7551 -4.7024 -2.4850 C 0 0 0 0 0 0 1.9766 -3.3251 -2.2873 C 0 0 0 0 0 0 2.1340 -5.2847 -3.6594 O 0 0 0 0 0 0 -6.0145 6.5996 3.0813 H 0 0 0 0 0 0 -5.3422 7.7069 1.8841 H 0 0 0 0 0 0 -7.0789 7.6801 2.1835 H 0 0 0 0 0 0 -6.5499 6.4614 0.0565 H 0 0 0 0 0 0 -7.2207 5.3562 1.2511 H 0 0 0 0 0 0 -4.3814 2.0796 -1.4656 H 0 0 0 0 0 0 -2.2669 0.8338 -1.4365 H 0 0 0 0 0 0 -0.8069 3.4097 1.7243 H 0 0 0 0 0 0 -2.9148 4.6465 1.6896 H 0 0 0 0 0 0 2.8114 0.9326 1.0794 H 0 0 0 0 0 0 2.8336 0.9542 -0.6891 H 0 0 0 0 0 0 2.0414 -0.9019 -1.8023 H 0 0 0 0 0 0 0.6616 -3.0338 0.8602 H 0 0 0 0 0 0 0.2850 -5.4353 0.5081 H 0 0 0 0 0 0 0.9656 -6.5252 -1.6098 H 0 0 0 0 0 0 2.4480 -2.7574 -3.0759 H 0 0 0 0 0 0 1.9325 -6.2063 -3.7117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892399 > 16_S_20_18_15_17 > 44.7876 > 7.27843e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00892399-596 $$$$ ZINC00892400 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0927 0.6069 -2.1402 C 0 0 0 0 0 0 0.1544 -0.4528 -1.0366 C 0 0 0 0 0 0 -1.1156 -1.0678 -0.9103 O 0 0 0 0 0 0 -1.2933 -2.0369 0.0091 C 0 0 0 0 0 0 -0.3999 -2.4300 0.7617 O 0 0 0 0 0 0 -2.6815 -2.5832 0.0206 C 0 0 0 0 0 0 -3.6838 -2.1009 -0.8537 C 0 0 0 0 0 0 -4.9855 -2.6370 -0.8179 C 0 0 0 0 0 0 -5.3178 -3.6672 0.0937 C 0 0 0 0 0 0 -4.3140 -4.1483 0.9676 C 0 0 0 0 0 0 -3.0126 -3.6121 0.9294 C 0 0 0 0 0 0 -6.6433 -4.2114 0.1322 N 0 0 0 0 0 0 -6.9276 -5.5235 0.1658 C 0 0 0 0 0 0 -6.1244 -6.4565 0.1552 O 0 0 0 0 0 0 -8.4285 -5.7687 0.2142 C 0 0 0 0 0 0 -9.0259 -4.3574 0.1770 C 0 0 2 0 0 0 -9.5588 -4.2296 -0.7658 H 0 0 0 0 0 0 -7.7698 -3.4781 0.1380 C 0 0 0 0 0 0 -7.8461 -2.2491 0.1290 O 0 0 0 0 0 0 -9.9350 -4.1033 1.3005 N 0 0 0 0 0 0 -10.8533 -3.1227 1.4129 C 0 0 0 0 0 0 -11.1158 -2.2043 0.3707 C 0 0 0 0 0 0 -12.0838 -1.1953 0.5370 C 0 0 0 0 0 0 -12.7999 -1.0991 1.7452 C 0 0 0 0 0 0 -12.5452 -2.0106 2.7852 C 0 0 0 0 0 0 -11.5747 -3.0169 2.6201 C 0 0 0 0 0 0 -13.7394 -0.1278 1.9188 O 0 0 0 0 0 0 1.0583 1.0981 -2.2600 H 0 0 0 0 0 0 -0.1769 0.1602 -3.0974 H 0 0 0 0 0 0 -0.6463 1.3735 -1.9060 H 0 0 0 0 0 0 0.9077 -1.2044 -1.2775 H 0 0 0 0 0 0 0.4395 0.0065 -0.0888 H 0 0 0 0 0 0 -3.4680 -1.3128 -1.5607 H 0 0 0 0 0 0 -5.7274 -2.2426 -1.4978 H 0 0 0 0 0 0 -4.5295 -4.9360 1.6756 H 0 0 0 0 0 0 -2.2630 -3.9984 1.6062 H 0 0 0 0 0 0 -8.7364 -6.3639 -0.6458 H 0 0 0 0 0 0 -8.6777 -6.3190 1.1216 H 0 0 0 0 0 0 -9.6594 -4.5104 2.1823 H 0 0 0 0 0 0 -10.5738 -2.2438 -0.5612 H 0 0 0 0 0 0 -12.2629 -0.5001 -0.2693 H 0 0 0 0 0 0 -13.0945 -1.9367 3.7123 H 0 0 0 0 0 0 -11.3982 -3.7060 3.4324 H 0 0 0 0 0 0 -13.8225 0.4589 1.1832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892400 > 16_R_20_18_15_17 > 31.3648 > 0.000120581 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00892400-597 $$$$ ZINC00892402 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.2080 1.2410 1.0139 C 0 0 0 0 0 0 1.6996 1.0560 0.8273 C 0 0 0 0 0 0 1.0331 1.4359 2.0183 O 0 0 0 0 0 0 -0.3104 1.3524 2.0806 C 0 0 0 0 0 0 -1.0096 0.9585 1.1451 O 0 0 0 0 0 0 -0.8618 1.7858 3.3974 C 0 0 0 0 0 0 -0.0265 2.2243 4.4517 C 0 0 0 0 0 0 -0.5777 2.6267 5.6836 C 0 0 0 0 0 0 -1.9771 2.5992 5.8921 C 0 0 0 0 0 0 -2.8111 2.1602 4.8366 C 0 0 0 0 0 0 -2.2585 1.7595 3.6050 C 0 0 0 0 0 0 -2.5388 3.0060 7.1464 N 0 0 0 0 0 0 -2.0862 2.6116 8.3477 C 0 0 0 0 0 0 -1.1406 1.8556 8.5721 O 0 0 0 0 0 0 -2.9061 3.2146 9.4787 C 0 0 0 0 0 0 -3.9535 4.0659 8.7514 C 0 0 1 0 0 0 -3.7737 5.1161 8.9842 H 0 0 0 0 0 0 -3.5899 3.8331 7.2797 C 0 0 0 0 0 0 -4.2219 4.3700 6.3696 O 0 0 0 0 0 0 -5.3260 3.7026 9.1223 N 0 0 0 0 0 0 -6.4514 4.4175 8.9225 C 0 0 0 0 0 0 -6.4380 5.7132 8.3572 C 0 0 0 0 0 0 -7.6408 6.4196 8.1653 C 0 0 0 0 0 0 -8.8664 5.8377 8.5413 C 0 0 0 0 0 0 -8.8867 4.5503 9.1064 C 0 0 0 0 0 0 -7.6843 3.8427 9.2945 C 0 0 0 0 0 0 -10.0373 6.5105 8.3612 O 0 0 0 0 0 0 3.5793 0.6268 1.8345 H 0 0 0 0 0 0 3.7480 0.9556 0.1112 H 0 0 0 0 0 0 3.4507 2.2807 1.2347 H 0 0 0 0 0 0 1.3453 1.6650 -0.0058 H 0 0 0 0 0 0 1.4739 0.0146 0.5926 H 0 0 0 0 0 0 1.0466 2.2557 4.3301 H 0 0 0 0 0 0 0.0900 2.9534 6.4683 H 0 0 0 0 0 0 -3.8848 2.1290 4.9581 H 0 0 0 0 0 0 -2.9175 1.4305 2.8135 H 0 0 0 0 0 0 -3.3405 2.4157 10.0798 H 0 0 0 0 0 0 -2.2650 3.8194 10.1205 H 0 0 0 0 0 0 -5.4856 2.7204 9.2926 H 0 0 0 0 0 0 -5.5161 6.1799 8.0466 H 0 0 0 0 0 0 -7.6077 7.4046 7.7249 H 0 0 0 0 0 0 -9.8271 4.1039 9.3948 H 0 0 0 0 0 0 -7.7256 2.8563 9.7317 H 0 0 0 0 0 0 -9.9336 7.3526 7.9460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC00892402 > 16_S_20_18_15_17 > 31.2404 > 5.89549e-05 > 1 > 16_S_20_18_15_17 > 16_S_20_18_15_17 > ZINC00892402-598 $$$$ ZINC00894595 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.0365 4.3932 9.4165 C 0 0 0 0 0 0 -3.1749 3.5148 8.3126 O 0 0 0 0 0 0 -3.2997 4.0299 7.0874 C 0 0 0 0 0 0 -3.2994 5.2336 6.8376 O 0 0 0 0 0 0 -3.4170 2.9755 6.1983 N 0 0 0 0 0 0 -3.5526 3.0128 4.7861 C 0 0 0 0 0 0 -3.8653 4.1884 4.0584 C 0 0 0 0 0 0 -3.9899 4.1429 2.6556 C 0 0 0 0 0 0 -3.8091 2.9238 1.9773 C 0 0 0 0 0 0 -3.5072 1.7482 2.6888 C 0 0 0 0 0 0 -3.3831 1.7946 4.0914 C 0 0 0 0 0 0 -3.9289 2.8806 0.1901 S 0 0 0 0 0 0 -4.8393 3.9404 -0.2652 O 0 0 0 0 0 0 -4.0648 1.4915 -0.2721 O 0 0 0 0 0 0 -2.3720 3.4013 -0.3164 N 0 0 0 0 0 0 -1.1842 3.0404 0.2011 C 0 0 0 0 0 0 -0.8661 1.6701 0.3149 C 0 0 0 0 0 0 0.3682 1.2645 0.8529 C 0 0 0 0 0 0 1.2991 2.2275 1.2812 C 0 0 0 0 0 0 0.9974 3.5999 1.1722 C 0 0 0 0 0 0 -0.2476 4.0174 0.6299 C 0 0 0 0 0 0 -0.5264 5.4040 0.5460 C 0 0 0 0 0 0 0.4174 6.3525 0.9854 C 0 0 0 0 0 0 1.6498 5.9290 1.5149 C 0 0 0 0 0 0 1.9388 4.5552 1.6087 C 0 0 0 0 0 0 -2.1448 5.0125 9.3102 H 0 0 0 0 0 0 -3.9052 5.0473 9.5031 H 0 0 0 0 0 0 -2.9467 3.8207 10.3394 H 0 0 0 0 0 0 -3.3507 2.0714 6.6369 H 0 0 0 0 0 0 -4.0192 5.1372 4.5497 H 0 0 0 0 0 0 -4.2238 5.0367 2.0963 H 0 0 0 0 0 0 -3.3679 0.8206 2.1529 H 0 0 0 0 0 0 -3.1492 0.8857 4.6265 H 0 0 0 0 0 0 -2.4058 4.3346 -0.6886 H 0 0 0 0 0 0 -1.5656 0.9182 -0.0226 H 0 0 0 0 0 0 0.6020 0.2128 0.9312 H 0 0 0 0 0 0 2.2458 1.9072 1.6921 H 0 0 0 0 0 0 -1.4643 5.7639 0.1522 H 0 0 0 0 0 0 0.1942 7.4077 0.9180 H 0 0 0 0 0 0 2.3728 6.6577 1.8522 H 0 0 0 0 0 0 2.8865 4.2391 2.0201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00894595 > -22.3729 > 0.000117263 > 1 > ZINC00894595-599 $$$$ ZINC00899089 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2424 1.7021 -0.8199 C 0 0 0 0 0 0 0.0665 0.3147 -0.2278 C 0 0 0 0 0 0 0.0174 0.1156 1.1000 C 0 0 0 0 0 0 -0.0276 -0.8371 -1.2206 C 0 0 1 0 0 0 0.0708 -1.7828 -0.6853 H 0 0 0 0 0 0 -1.3644 -0.8400 -2.0082 C 0 0 0 0 0 0 -0.8901 -0.7329 -3.4158 C 0 0 0 0 0 0 0.4908 -0.6955 -3.4322 C 0 0 0 0 0 0 1.1882 -0.5918 -4.6452 C 0 0 0 0 0 0 0.4537 -0.5245 -5.8508 C 0 0 0 0 0 0 -0.9682 -0.5621 -5.8309 C 0 0 0 0 0 0 -1.6589 -0.6689 -4.5894 C 0 0 0 0 0 0 -3.0232 -0.7111 -4.4858 O 0 0 0 0 0 0 -1.6684 -0.4831 -7.1352 C 0 0 0 0 0 0 -2.8998 -0.5105 -7.2417 O 0 0 0 0 0 0 -0.8239 -0.3648 -8.3315 C 0 0 0 0 0 0 0.5276 -0.3181 -8.2394 C 0 0 0 0 0 0 1.1660 -0.4247 -7.0242 O 0 0 0 0 0 0 1.4492 -0.2423 -9.3925 C 0 0 0 0 0 0 1.1985 -0.9312 -10.6027 C 0 0 0 0 0 0 2.1076 -0.8376 -11.6755 C 0 0 0 0 0 0 3.2693 -0.0569 -11.5407 C 0 0 0 0 0 0 3.5138 0.6461 -10.3484 C 0 0 0 0 0 0 2.6155 0.5450 -9.2704 C 0 0 0 0 0 0 4.6148 1.4458 -10.2690 O 0 0 0 0 0 0 4.1893 0.0053 -12.5438 O 0 0 0 0 0 0 -1.5032 -0.2714 -9.4850 O 0 0 0 0 0 0 1.0412 -0.7699 -2.1839 O 0 0 0 0 0 0 1.1702 1.7535 -1.3904 H 0 0 0 0 0 0 -0.5813 1.9432 -1.4917 H 0 0 0 0 0 0 0.2814 2.4675 -0.0446 H 0 0 0 0 0 0 -0.0989 -0.8747 1.5159 H 0 0 0 0 0 0 0.0940 0.9393 1.7947 H 0 0 0 0 0 0 -1.9188 -1.7679 -1.8685 H 0 0 0 0 0 0 -2.0157 -0.0020 -1.7591 H 0 0 0 0 0 0 2.2680 -0.5637 -4.6537 H 0 0 0 0 0 0 -3.4540 -0.6597 -5.3332 H 0 0 0 0 0 0 0.3189 -1.5476 -10.7137 H 0 0 0 0 0 0 1.9210 -1.3763 -12.5929 H 0 0 0 0 0 0 2.8153 1.0853 -8.3565 H 0 0 0 0 0 0 4.7881 1.8490 -11.1072 H 0 0 0 0 0 0 5.0635 0.0446 -12.1840 H 0 0 0 0 0 0 -2.4211 -0.2975 -9.2402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 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 36 1 0 0 0 10 18 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 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC00899089 > 4_R_28_2_6_5 > 10.4437 > 0.00012256 > 1 > 4_R_28_2_6_5 > 4_R_28_2_6_5 > ZINC00899089-600 $$$$ ZINC00899378 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7728 -6.2436 -2.3400 C 0 0 0 0 0 0 0.8476 -4.7435 -2.5708 C 0 0 0 0 0 0 0.5024 -4.2374 -3.6350 O 0 0 0 0 0 0 1.3064 -4.0812 -1.5025 O 0 0 0 0 0 0 1.4901 -2.6672 -1.5607 C 0 0 1 0 0 0 0.7391 -2.2313 -2.2202 H 0 0 0 0 0 0 1.3215 -2.0875 -0.1430 C 0 0 1 0 0 0 0.3850 -2.4695 0.2652 H 0 0 0 0 0 0 2.3547 -2.5870 0.7106 O 0 0 0 0 0 0 3.6554 -2.5132 0.2557 C 0 0 0 0 0 0 4.6753 -2.5781 1.2215 C 0 0 0 0 0 0 6.0212 -2.4861 0.8365 C 0 0 0 0 0 0 6.3779 -2.3475 -0.5172 C 0 0 0 0 0 0 5.3577 -2.2736 -1.5066 C 0 0 0 0 0 0 3.9904 -2.3757 -1.1181 C 0 0 0 0 0 0 2.8801 -2.3387 -2.1105 C 0 0 0 0 0 0 3.0334 -2.0908 -3.3100 O 0 0 0 0 0 0 5.6994 -2.0842 -2.8214 O 0 0 0 0 0 0 7.7312 -2.2608 -0.7715 O 0 0 0 0 0 0 8.2360 -2.9943 -1.8797 C 0 0 0 0 0 0 7.0100 -2.5314 1.7728 O 0 0 0 0 0 0 1.1858 -0.5607 -0.1166 C 0 0 0 0 0 0 2.0122 0.2380 0.7085 C 0 0 0 0 0 0 1.8741 1.6395 0.7215 C 0 0 0 0 0 0 0.8984 2.2578 -0.0830 C 0 0 0 0 0 0 0.0592 1.4725 -0.8930 C 0 0 0 0 0 0 0.1981 0.0714 -0.9063 C 0 0 0 0 0 0 0.7536 3.6125 -0.0807 O 0 0 0 0 0 0 0.0999 -6.4658 -1.5123 H 0 0 0 0 0 0 0.4019 -6.7451 -3.2338 H 0 0 0 0 0 0 1.7605 -6.6392 -2.1048 H 0 0 0 0 0 0 4.4239 -2.6867 2.2667 H 0 0 0 0 0 0 4.9376 -2.0001 -3.3888 H 0 0 0 0 0 0 7.6691 -3.9076 -2.0680 H 0 0 0 0 0 0 8.2406 -2.3838 -2.7829 H 0 0 0 0 0 0 9.2675 -3.2830 -1.6792 H 0 0 0 0 0 0 7.8441 -2.4251 1.3332 H 0 0 0 0 0 0 2.7593 -0.2126 1.3449 H 0 0 0 0 0 0 2.5205 2.2278 1.3562 H 0 0 0 0 0 0 -0.6954 1.9476 -1.5037 H 0 0 0 0 0 0 -0.4683 -0.5084 -1.5279 H 0 0 0 0 0 0 1.3626 4.0630 0.4837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 19 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 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 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC00899378 > 5_S_4_16_7_6 > 7_S_9_5_22_8 > 8.83994 > 7.82069e-05 > 1 > 5_S_4_16_7_6 > 7_S_9_5_22_8 > 5_S_4_16_7_6 > 7_S_9_5_22_8 > ZINC00899378-601 $$$$ ZINC00902552 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5819 -1.8244 -0.1619 C 0 0 0 0 0 0 1.1643 -0.3635 -0.1820 C 0 0 0 0 0 0 2.1221 0.6056 -0.5508 C 0 0 0 0 0 0 1.7877 1.9731 -0.5649 C 0 0 0 0 0 0 0.4901 2.4028 -0.2164 C 0 0 0 0 0 0 -0.4689 1.4344 0.1425 C 0 0 0 0 0 0 -0.1470 0.0628 0.1603 C 0 0 0 0 0 0 -1.4515 -1.0735 0.6763 S 0 0 0 0 0 0 -2.7408 -0.3674 0.6591 O 0 0 0 0 0 0 -1.2937 -2.3517 -0.0308 O 0 0 0 0 0 0 -1.0543 -1.3687 2.3232 N 0 0 2 0 0 0 -1.1849 -0.3052 3.3239 C 0 0 0 0 0 0 -1.9428 -0.8483 4.5417 C 0 0 0 0 0 0 0.1981 0.2473 3.6999 C 0 0 0 0 0 0 0.1434 3.8339 -0.1981 C 0 0 0 0 0 0 0.0817 4.6514 -1.3552 C 0 0 0 0 0 0 0.3235 4.1605 -2.6616 C 0 0 0 0 0 0 0.2501 5.0292 -3.7684 C 0 0 0 0 0 0 -0.0608 6.3899 -3.5803 C 0 0 0 0 0 0 -0.3105 6.8884 -2.2855 C 0 0 0 0 0 0 -0.2475 6.0170 -1.1697 C 0 0 0 0 0 0 -0.5006 6.4521 0.1534 C 0 0 0 0 0 0 -0.8626 7.7424 0.3969 O 0 0 0 0 0 0 -0.4260 5.6151 1.2101 N 0 0 0 0 0 0 -1.2369 8.1384 -0.3697 H 0 0 0 0 0 0 -0.1095 4.3276 1.0371 N 0 0 0 0 0 0 1.1266 -2.3606 -0.9954 H 0 0 0 0 0 0 2.6633 -1.9316 -0.2496 H 0 0 0 0 0 0 1.2799 -2.3080 0.7667 H 0 0 0 0 0 0 3.1264 0.3067 -0.8161 H 0 0 0 0 0 0 2.5377 2.7044 -0.8325 H 0 0 0 0 0 0 -1.4622 1.7521 0.4263 H 0 0 0 0 0 0 -0.2235 -1.9483 2.4100 H 0 0 0 0 0 0 -1.7787 0.5066 2.8984 H 0 0 0 0 0 0 -2.0910 -0.0699 5.2909 H 0 0 0 0 0 0 -2.9292 -1.2153 4.2543 H 0 0 0 0 0 0 -1.4075 -1.6708 5.0169 H 0 0 0 0 0 0 0.7166 0.6626 2.8355 H 0 0 0 0 0 0 0.1062 1.0516 4.4311 H 0 0 0 0 0 0 0.8354 -0.5218 4.1370 H 0 0 0 0 0 0 0.5583 3.1181 -2.8210 H 0 0 0 0 0 0 0.4350 4.6532 -4.7656 H 0 0 0 0 0 0 -0.1059 7.0512 -4.4351 H 0 0 0 0 0 0 -0.5287 7.9374 -2.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M END > ZINC00902552 > 29.9412 > 0.000117331 > 1 > 11_S_8_12_33 > 11_S_8_12_33 > ZINC00902552-602 $$$$ ZINC00902552 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5819 -1.8244 -0.1619 C 0 0 0 0 0 0 1.1643 -0.3635 -0.1820 C 0 0 0 0 0 0 2.1221 0.6056 -0.5508 C 0 0 0 0 0 0 1.7877 1.9731 -0.5649 C 0 0 0 0 0 0 0.4901 2.4028 -0.2164 C 0 0 0 0 0 0 -0.4689 1.4344 0.1425 C 0 0 0 0 0 0 -0.1470 0.0628 0.1603 C 0 0 0 0 0 0 -1.4515 -1.0735 0.6763 S 0 0 0 0 0 0 -2.7408 -0.3674 0.6591 O 0 0 0 0 0 0 -1.2937 -2.3517 -0.0308 O 0 0 0 0 0 0 -1.0543 -1.3687 2.3232 N 0 0 2 0 0 0 -1.1849 -0.3052 3.3239 C 0 0 0 0 0 0 -1.9428 -0.8483 4.5417 C 0 0 0 0 0 0 0.1981 0.2473 3.6999 C 0 0 0 0 0 0 0.1434 3.8339 -0.1981 C 0 0 0 0 0 0 0.0817 4.6514 -1.3552 C 0 0 0 0 0 0 0.3235 4.1605 -2.6616 C 0 0 0 0 0 0 0.2501 5.0292 -3.7684 C 0 0 0 0 0 0 -0.0608 6.3899 -3.5803 C 0 0 0 0 0 0 -0.3105 6.8884 -2.2855 C 0 0 0 0 0 0 -0.2475 6.0170 -1.1697 C 0 0 0 0 0 0 -0.5006 6.4521 0.1534 C 0 0 0 0 0 0 -0.8626 7.7424 0.3969 O 0 0 0 0 0 0 -0.4260 5.6151 1.2101 N 0 0 0 0 0 0 -1.2369 8.1384 -0.3697 H 0 0 0 0 0 0 -0.1095 4.3276 1.0371 N 0 0 0 0 0 0 1.1266 -2.3606 -0.9954 H 0 0 0 0 0 0 2.6633 -1.9316 -0.2496 H 0 0 0 0 0 0 1.2799 -2.3080 0.7667 H 0 0 0 0 0 0 3.1264 0.3067 -0.8161 H 0 0 0 0 0 0 2.5377 2.7044 -0.8325 H 0 0 0 0 0 0 -1.4622 1.7521 0.4263 H 0 0 0 0 0 0 -0.2235 -1.9483 2.4100 H 0 0 0 0 0 0 -1.7787 0.5066 2.8984 H 0 0 0 0 0 0 -2.0910 -0.0699 5.2909 H 0 0 0 0 0 0 -2.9292 -1.2153 4.2543 H 0 0 0 0 0 0 -1.4075 -1.6708 5.0169 H 0 0 0 0 0 0 0.7166 0.6626 2.8355 H 0 0 0 0 0 0 0.1062 1.0516 4.4311 H 0 0 0 0 0 0 0.8354 -0.5218 4.1370 H 0 0 0 0 0 0 0.5583 3.1181 -2.8210 H 0 0 0 0 0 0 0.4350 4.6532 -4.7656 H 0 0 0 0 0 0 -0.1059 7.0512 -4.4351 H 0 0 0 0 0 0 -0.5287 7.9374 -2.1673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M END > ZINC00902552 > 29.9412 > 0.000117331 > 1 > 11_S_8_12_33 > 11_S_8_12_33 > ZINC00902552-603 $$$$ ZINC00902554 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6062 -3.3621 -0.2894 C 0 0 0 0 0 0 0.8641 -1.9283 0.1443 C 0 0 0 0 0 0 2.1765 -1.4187 0.0439 C 0 0 0 0 0 0 2.4646 -0.0995 0.4420 C 0 0 0 0 0 0 1.4546 0.7404 0.9566 C 0 0 0 0 0 0 0.1426 0.2318 1.0508 C 0 0 0 0 0 0 -0.1608 -1.0852 0.6503 C 0 0 0 0 0 0 -1.8816 -1.6139 0.7960 S 0 0 0 0 0 0 -1.8992 -2.9051 1.4967 O 0 0 0 0 0 0 -2.6921 -0.4915 1.2909 O 0 0 0 0 0 0 -2.3568 -1.9415 -0.8344 N 0 0 1 0 0 0 -2.7347 -0.9402 -1.8493 C 0 0 0 0 0 0 -1.7479 0.2418 -1.8738 C 0 0 0 0 0 0 -2.7017 -1.6461 -3.2159 C 0 0 0 0 0 0 -4.1657 -0.4469 -1.5694 C 0 0 0 0 0 0 1.7607 2.1258 1.3607 C 0 0 0 0 0 0 1.5488 2.6452 2.6650 C 0 0 0 0 0 0 1.0511 1.8666 3.7394 C 0 0 0 0 0 0 0.8641 2.4470 5.0093 C 0 0 0 0 0 0 1.1798 3.8026 5.2209 C 0 0 0 0 0 0 1.6839 4.5865 4.1636 C 0 0 0 0 0 0 1.8678 4.0094 2.8821 C 0 0 0 0 0 0 2.3730 4.7437 1.7823 C 0 0 0 0 0 0 2.6662 6.0675 1.9130 O 0 0 0 0 0 0 2.5641 4.1801 0.5711 N 0 0 0 0 0 0 2.2451 6.4343 2.6693 H 0 0 0 0 0 0 2.2635 2.8941 0.3648 N 0 0 0 0 0 0 -0.0868 -3.3986 -1.1283 H 0 0 0 0 0 0 1.5277 -3.8504 -0.6073 H 0 0 0 0 0 0 0.1979 -3.9504 0.5325 H 0 0 0 0 0 0 2.9755 -2.0353 -0.3428 H 0 0 0 0 0 0 3.4728 0.2808 0.3481 H 0 0 0 0 0 0 -0.6472 0.8673 1.4245 H 0 0 0 0 0 0 -1.9602 -2.8089 -1.1865 H 0 0 0 0 0 0 -0.7184 -0.0879 -2.0182 H 0 0 0 0 0 0 -1.9820 0.9300 -2.6870 H 0 0 0 0 0 0 -1.7920 0.8251 -0.9541 H 0 0 0 0 0 0 -3.3871 -2.4945 -3.2457 H 0 0 0 0 0 0 -2.9946 -0.9677 -4.0185 H 0 0 0 0 0 0 -1.7040 -2.0167 -3.4546 H 0 0 0 0 0 0 -4.2342 0.0977 -0.6279 H 0 0 0 0 0 0 -4.5129 0.2280 -2.3524 H 0 0 0 0 0 0 -4.8712 -1.2769 -1.5156 H 0 0 0 0 0 0 0.8160 0.8216 3.6023 H 0 0 0 0 0 0 0.4826 1.8497 5.8265 H 0 0 0 0 0 0 1.0407 4.2368 6.2018 H 0 0 0 0 0 0 1.9398 5.6145 4.3614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 M END > ZINC00902554 > 31.7395 > 8.32216e-05 > 1 > 11_R_8_12_34 > 11_R_8_12_34 > ZINC00902554-604 $$$$ ZINC00902554 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6062 -3.3621 -0.2894 C 0 0 0 0 0 0 0.8641 -1.9283 0.1443 C 0 0 0 0 0 0 2.1765 -1.4187 0.0439 C 0 0 0 0 0 0 2.4646 -0.0995 0.4420 C 0 0 0 0 0 0 1.4546 0.7404 0.9566 C 0 0 0 0 0 0 0.1426 0.2318 1.0508 C 0 0 0 0 0 0 -0.1608 -1.0852 0.6503 C 0 0 0 0 0 0 -1.8816 -1.6139 0.7960 S 0 0 0 0 0 0 -1.8992 -2.9051 1.4967 O 0 0 0 0 0 0 -2.6921 -0.4915 1.2909 O 0 0 0 0 0 0 -2.3568 -1.9415 -0.8344 N 0 0 1 0 0 0 -2.7347 -0.9402 -1.8493 C 0 0 0 0 0 0 -1.7479 0.2418 -1.8738 C 0 0 0 0 0 0 -2.7017 -1.6461 -3.2159 C 0 0 0 0 0 0 -4.1657 -0.4469 -1.5694 C 0 0 0 0 0 0 1.7607 2.1258 1.3607 C 0 0 0 0 0 0 1.5488 2.6452 2.6650 C 0 0 0 0 0 0 1.0511 1.8666 3.7394 C 0 0 0 0 0 0 0.8641 2.4470 5.0093 C 0 0 0 0 0 0 1.1798 3.8026 5.2209 C 0 0 0 0 0 0 1.6839 4.5865 4.1636 C 0 0 0 0 0 0 1.8678 4.0094 2.8821 C 0 0 0 0 0 0 2.3730 4.7437 1.7823 C 0 0 0 0 0 0 2.6662 6.0675 1.9130 O 0 0 0 0 0 0 2.5641 4.1801 0.5711 N 0 0 0 0 0 0 2.2451 6.4343 2.6693 H 0 0 0 0 0 0 2.2635 2.8941 0.3648 N 0 0 0 0 0 0 -0.0868 -3.3986 -1.1283 H 0 0 0 0 0 0 1.5277 -3.8504 -0.6073 H 0 0 0 0 0 0 0.1979 -3.9504 0.5325 H 0 0 0 0 0 0 2.9755 -2.0353 -0.3428 H 0 0 0 0 0 0 3.4728 0.2808 0.3481 H 0 0 0 0 0 0 -0.6472 0.8673 1.4245 H 0 0 0 0 0 0 -1.9602 -2.8089 -1.1865 H 0 0 0 0 0 0 -0.7184 -0.0879 -2.0182 H 0 0 0 0 0 0 -1.9820 0.9300 -2.6870 H 0 0 0 0 0 0 -1.7920 0.8251 -0.9541 H 0 0 0 0 0 0 -3.3871 -2.4945 -3.2457 H 0 0 0 0 0 0 -2.9946 -0.9677 -4.0185 H 0 0 0 0 0 0 -1.7040 -2.0167 -3.4546 H 0 0 0 0 0 0 -4.2342 0.0977 -0.6279 H 0 0 0 0 0 0 -4.5129 0.2280 -2.3524 H 0 0 0 0 0 0 -4.8712 -1.2769 -1.5156 H 0 0 0 0 0 0 0.8160 0.8216 3.6023 H 0 0 0 0 0 0 0.4826 1.8497 5.8265 H 0 0 0 0 0 0 1.0407 4.2368 6.2018 H 0 0 0 0 0 0 1.9398 5.6145 4.3614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 25 27 2 0 0 0 M END > ZINC00902554 > 31.7395 > 8.32216e-05 > 1 > 11_R_8_12_34 > 11_R_8_12_34 > ZINC00902554-605 $$$$ ZINC00905575 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4966 4.0517 -3.1198 C 0 0 0 0 0 0 -0.3342 2.8703 -3.6550 C 0 0 0 0 0 0 0.4216 1.5934 -3.6379 N 0 0 0 0 0 0 1.1267 1.2527 -4.7527 C 0 0 0 0 0 0 1.2259 1.9742 -5.7494 O 0 0 0 0 0 0 1.7932 -0.0906 -4.7359 C 0 0 0 0 0 0 2.5173 -0.5697 -5.8496 C 0 0 0 0 0 0 3.1251 -1.8393 -5.8013 C 0 0 0 0 0 0 3.0090 -2.6291 -4.6412 C 0 0 0 0 0 0 2.2873 -2.1502 -3.5304 C 0 0 0 0 0 0 1.6770 -0.8800 -3.5733 C 0 0 0 0 0 0 0.9734 -0.4218 -2.4567 N 0 0 0 0 0 0 0.3968 0.7428 -2.4897 C 0 0 0 0 0 0 -0.4922 1.4378 -1.0462 S 0 0 0 0 0 0 -0.3106 0.0887 0.1642 C 0 0 0 0 0 0 -0.9582 0.3679 1.5193 C 0 0 0 0 0 0 -1.4014 -0.5753 2.1692 O 0 0 0 0 0 0 -0.9919 1.6524 1.9200 N 0 0 0 0 0 0 -1.5203 2.2203 3.1132 C 0 0 0 0 0 0 -1.7242 3.6173 3.1232 C 0 0 0 0 0 0 -2.2298 4.2583 4.2706 C 0 0 0 0 0 0 -2.5312 3.5085 5.4224 C 0 0 0 0 0 0 -2.3241 2.1176 5.4285 C 0 0 0 0 0 0 -1.8164 1.4740 4.2816 C 0 0 0 0 0 0 -2.6156 1.4015 6.5519 O 0 0 0 0 0 0 -0.0779 4.9775 -3.1627 H 0 0 0 0 0 0 0.8040 3.9023 -2.0851 H 0 0 0 0 0 0 1.3974 4.2003 -3.7172 H 0 0 0 0 0 0 -0.6466 3.1114 -4.6733 H 0 0 0 0 0 0 -1.2887 2.7976 -3.1355 H 0 0 0 0 0 0 2.6051 0.0360 -6.7410 H 0 0 0 0 0 0 3.6787 -2.2062 -6.6537 H 0 0 0 0 0 0 3.4742 -3.6033 -4.6023 H 0 0 0 0 0 0 2.2043 -2.7622 -2.6436 H 0 0 0 0 0 0 -0.7487 -0.8195 -0.2520 H 0 0 0 0 0 0 0.7485 -0.1143 0.3248 H 0 0 0 0 0 0 -0.6432 2.3107 1.2406 H 0 0 0 0 0 0 -1.5008 4.2126 2.2497 H 0 0 0 0 0 0 -2.3880 5.3268 4.2697 H 0 0 0 0 0 0 -2.9199 3.9994 6.3032 H 0 0 0 0 0 0 -1.6525 0.4084 4.3175 H 0 0 0 0 0 0 -2.4861 0.4708 6.4488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC00905575 > 9.59837 > 0.000149994 > 1 > ZINC00905575-606 $$$$ ZINC00907969 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -1.4556 0.3622 -6.3896 C 0 0 0 0 0 0 -2.6252 -0.4040 -6.5728 C 0 0 0 0 0 0 -3.8184 -0.0334 -5.9202 C 0 0 0 0 0 0 -3.8347 1.1054 -5.0915 C 0 0 0 0 0 0 -2.6676 1.8724 -4.9031 C 0 0 0 0 0 0 -1.4753 1.4991 -5.5557 C 0 0 0 0 0 0 -5.3386 1.5429 -4.2207 S 0 0 0 0 0 0 -6.3829 1.8482 -5.2060 O 0 0 0 0 0 0 -4.9988 2.4927 -3.1504 O 0 0 0 0 0 0 -5.7852 0.0690 -3.4584 N 0 0 1 0 0 0 -4.9452 -0.3074 -2.4191 N 0 0 0 0 0 0 -5.2446 0.1340 -1.1875 C 0 0 0 0 0 0 -4.2482 0.4530 -0.2359 C 0 0 0 0 0 0 -2.7922 0.4342 -0.2502 C 0 0 0 0 0 0 -2.2853 0.8389 0.9646 C 0 0 0 0 0 0 -3.4883 1.2543 2.1513 S 0 0 0 0 0 0 -4.7748 0.8968 1.0139 C 0 0 0 0 0 0 -6.0917 1.0319 1.3327 N 0 0 0 0 0 0 -6.8884 0.7060 0.3197 C 0 0 0 0 0 0 -6.5535 0.2695 -0.8917 N 0 0 0 0 0 0 -0.8294 0.9325 1.2881 C 0 0 0 0 0 0 0.0356 0.1607 0.2768 C 0 0 0 0 0 0 -0.4263 0.4193 -1.1693 C 0 0 0 0 0 0 -1.8993 0.0238 -1.3936 C 0 0 0 0 0 0 -0.5415 0.0783 -6.8925 H 0 0 0 0 0 0 -2.6079 -1.2745 -7.2132 H 0 0 0 0 0 0 -4.7224 -0.6123 -6.0460 H 0 0 0 0 0 0 -2.6942 2.7398 -4.2588 H 0 0 0 0 0 0 -0.5779 2.0856 -5.4184 H 0 0 0 0 0 0 -6.7211 0.2032 -3.0623 H 0 0 0 0 0 0 -3.9464 -0.3151 -2.5603 H 0 0 0 0 0 0 -7.9480 0.7975 0.5086 H 0 0 0 0 0 0 -0.6416 0.5636 2.2972 H 0 0 0 0 0 0 -0.5376 1.9833 1.2865 H 0 0 0 0 0 0 -0.0440 -0.9079 0.4813 H 0 0 0 0 0 0 1.0867 0.4221 0.4031 H 0 0 0 0 0 0 -0.3113 1.4838 -1.3793 H 0 0 0 0 0 0 0.2152 -0.1020 -1.8806 H 0 0 0 0 0 0 -2.2385 0.4661 -2.3302 H 0 0 0 0 0 0 -1.9565 -1.0579 -1.5240 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC00907969 > -43.1663 > 7.31394e-05 > 1 > 10_R_7_11_30 > 10_R_7_11_30 > ZINC00907969-607 $$$$ ZINC00911865 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.7011 -7.3553 0.4479 C 0 0 0 0 0 0 5.5493 -6.5354 0.3172 O 0 0 0 0 0 0 4.3269 -7.1388 0.0866 C 0 0 0 0 0 0 4.1561 -8.5417 -0.0360 C 0 0 0 0 0 0 2.8830 -9.0994 -0.2722 C 0 0 0 0 0 0 1.7613 -8.2618 -0.3896 C 0 0 0 0 0 0 1.9224 -6.8720 -0.2693 C 0 0 0 0 0 0 3.2007 -6.2831 -0.0296 C 0 0 0 0 0 0 3.2058 -4.8896 0.0662 N 0 0 0 0 0 0 1.9664 -4.4192 -0.0914 C 0 0 0 0 0 0 0.6917 -5.6160 -0.3760 S 0 0 0 0 0 0 1.8088 -3.0194 -0.0215 N 0 0 0 0 0 0 0.6886 -2.2953 -0.1577 C 0 0 0 0 0 0 -0.4429 -2.7619 -0.2747 O 0 0 0 0 0 0 0.8920 -0.8096 -0.0602 C 0 0 0 0 0 0 -0.1027 -0.0042 0.5337 C 0 0 0 0 0 0 0.0657 1.3916 0.6237 C 0 0 0 0 0 0 1.2272 2.0116 0.1109 C 0 0 0 0 0 0 2.2165 1.2048 -0.5009 C 0 0 0 0 0 0 2.0486 -0.1917 -0.5901 C 0 0 0 0 0 0 1.3726 3.4927 0.2219 C 0 0 0 0 0 0 0.5312 4.2224 0.7490 O 0 0 0 0 0 0 2.5196 3.9515 -0.3120 O 0 0 0 0 0 0 2.7904 5.3416 -0.2789 C 0 0 0 0 0 0 2.7394 -10.4265 -0.3854 N 0 0 0 0 0 0 7.5714 -6.7243 0.6288 H 0 0 0 0 0 0 6.6108 -8.0397 1.2925 H 0 0 0 0 0 0 6.8920 -7.9244 -0.4628 H 0 0 0 0 0 0 4.9994 -9.2084 0.0491 H 0 0 0 0 0 0 0.7749 -8.6617 -0.5707 H 0 0 0 0 0 0 2.6525 -2.4978 0.1450 H 0 0 0 0 0 0 -1.0021 -0.4606 0.9246 H 0 0 0 0 0 0 -0.7081 1.9882 1.0875 H 0 0 0 0 0 0 3.1113 1.6481 -0.9142 H 0 0 0 0 0 0 2.8124 -0.7771 -1.0818 H 0 0 0 0 0 0 3.7521 5.5447 -0.7496 H 0 0 0 0 0 0 2.0225 5.8997 -0.8163 H 0 0 0 0 0 0 2.8296 5.7053 0.7488 H 0 0 0 0 0 0 3.5226 -11.0605 -0.3007 H 0 0 0 0 0 0 1.8420 -10.8627 -0.5481 H 0 0 0 0 0 0 1 2 1 0 0 0 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 25 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 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 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 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 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC00911865 > 8.14034 > 8.22503e-05 > 1 > ZINC00911865-608 $$$$ ZINC00928787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.1635 -0.0613 -1.0891 C 0 0 0 0 0 0 5.3106 1.0440 -0.4519 C 0 0 0 0 0 0 5.4391 2.3109 -1.1619 N 0 0 0 0 0 0 6.4015 3.2545 -1.0624 C 0 0 0 0 0 0 6.2129 4.2845 -1.8944 N 0 0 0 0 0 0 5.0375 4.0242 -2.5593 N 0 0 0 0 0 0 4.6168 2.8533 -2.0823 C 0 0 0 0 0 0 3.1321 2.0817 -2.6316 S 0 0 0 0 0 0 1.8905 3.0717 -1.8332 C 0 0 0 0 0 0 2.0222 3.5606 -0.4383 C 0 0 0 0 0 0 2.9235 3.1996 0.3185 O 0 0 0 0 0 0 0.9758 4.5488 0.0892 C 0 0 0 0 0 0 -0.4509 4.2674 -0.4413 C 0 0 0 0 0 0 -0.4118 4.1973 -1.9861 C 0 0 0 0 0 0 0.7617 3.3793 -2.5084 C 0 0 0 0 0 0 0.5234 2.9763 -3.7653 O 0 0 0 0 0 0 -1.3830 5.4138 -0.0064 C 0 0 0 0 0 0 -1.0081 2.9469 0.1376 C 0 0 0 0 0 0 7.5543 3.1846 -0.1725 C 0 0 0 0 0 0 7.3789 3.1420 1.2269 C 0 0 0 0 0 0 8.4987 3.0690 2.0783 C 0 0 0 0 0 0 9.7972 3.0470 1.5353 C 0 0 0 0 0 0 9.9783 3.1018 0.1388 C 0 0 0 0 0 0 8.8576 3.1727 -0.7123 C 0 0 0 0 0 0 10.8718 2.9765 2.3701 O 0 0 0 0 0 0 5.8725 -0.2391 -2.1249 H 0 0 0 0 0 0 7.2229 0.1980 -1.0767 H 0 0 0 0 0 0 6.0480 -1.0002 -0.5468 H 0 0 0 0 0 0 5.5942 1.1878 0.5896 H 0 0 0 0 0 0 4.2620 0.7472 -0.4311 H 0 0 0 0 0 0 1.2799 2.4845 -4.0518 H 0 0 0 0 0 0 0.9883 4.5272 1.1791 H 0 0 0 0 0 0 1.2952 5.5483 -0.2067 H 0 0 0 0 0 0 -0.3080 5.2003 -2.4035 H 0 0 0 0 0 0 -1.3520 3.8019 -2.3757 H 0 0 0 0 0 0 -2.3973 5.2662 -0.3795 H 0 0 0 0 0 0 -1.4415 5.4897 1.0802 H 0 0 0 0 0 0 -1.0357 6.3775 -0.3811 H 0 0 0 0 0 0 -0.4224 2.0788 -0.1661 H 0 0 0 0 0 0 -1.0196 2.9654 1.2282 H 0 0 0 0 0 0 -2.0321 2.7704 -0.1942 H 0 0 0 0 0 0 6.3844 3.1731 1.6486 H 0 0 0 0 0 0 8.3620 3.0358 3.1496 H 0 0 0 0 0 0 10.9688 3.0927 -0.2915 H 0 0 0 0 0 0 8.9933 3.2216 -1.7833 H 0 0 0 0 0 0 11.7046 3.0075 1.9255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 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 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00928787 > 10.5601 > 6.5275e-05 > 1 > ZINC00928787-609 $$$$ ZINC00928787 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.5679 0.3952 -1.9435 C 0 0 0 0 0 0 5.7835 0.5108 -0.4261 C 0 0 0 0 0 0 5.1880 1.7169 0.1367 N 0 0 0 0 0 0 5.7853 2.8626 0.5371 C 0 0 0 0 0 0 4.9233 3.7502 1.0438 N 0 0 0 0 0 0 3.6868 3.1579 0.9756 N 0 0 0 0 0 0 3.8942 1.9577 0.4294 C 0 0 0 0 0 0 2.6235 0.7722 0.1067 S 0 0 0 0 0 0 1.2985 1.8905 -0.4924 C 0 0 0 0 0 0 0.5970 2.6166 0.6734 C 0 0 0 0 0 0 0.4203 2.0533 1.7535 O 0 0 0 0 0 0 0.0500 4.0330 0.4681 C 0 0 0 0 0 0 -0.1762 4.4244 -1.0086 C 0 0 0 0 0 0 1.1355 4.2115 -1.7958 C 0 0 0 0 0 0 1.7941 2.8401 -1.6060 C 0 0 0 0 0 0 2.6973 2.4981 -2.3713 O 0 0 0 0 0 0 -0.5397 5.9206 -1.0643 C 0 0 0 0 0 0 -1.3477 3.6308 -1.6356 C 0 0 0 0 0 0 7.2161 3.1391 0.4625 C 0 0 0 0 0 0 7.9299 3.4524 1.6383 C 0 0 0 0 0 0 9.3128 3.7144 1.5800 C 0 0 0 0 0 0 9.9872 3.6707 0.3454 C 0 0 0 0 0 0 9.2779 3.3683 -0.8341 C 0 0 0 0 0 0 7.8950 3.1052 -0.7745 C 0 0 0 0 0 0 11.3250 3.9259 0.3024 O 0 0 0 0 0 0 4.5081 0.3281 -2.1919 H 0 0 0 0 0 0 5.9740 1.2524 -2.4789 H 0 0 0 0 0 0 6.0511 -0.4998 -2.3359 H 0 0 0 0 0 0 6.8485 0.4953 -0.1940 H 0 0 0 0 0 0 5.3520 -0.3540 0.0795 H 0 0 0 0 0 0 0.5466 1.2464 -0.9444 H 0 0 0 0 0 0 -0.8776 4.1290 1.0331 H 0 0 0 0 0 0 0.7632 4.7166 0.9309 H 0 0 0 0 0 0 1.8737 4.9525 -1.4865 H 0 0 0 0 0 0 0.9700 4.3725 -2.8614 H 0 0 0 0 0 0 -0.6925 6.2585 -2.0903 H 0 0 0 0 0 0 -1.4567 6.1307 -0.5117 H 0 0 0 0 0 0 0.2468 6.5417 -0.6325 H 0 0 0 0 0 0 -1.1813 2.5546 -1.6549 H 0 0 0 0 0 0 -2.2749 3.7988 -1.0855 H 0 0 0 0 0 0 -1.5268 3.9419 -2.6659 H 0 0 0 0 0 0 7.4128 3.4929 2.5864 H 0 0 0 0 0 0 9.8558 3.9525 2.4834 H 0 0 0 0 0 0 9.7814 3.3389 -1.7891 H 0 0 0 0 0 0 7.3524 2.8875 -1.6817 H 0 0 0 0 0 0 11.6931 3.9051 -0.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 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 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC00928787 > 10.8366 > 8.88335e-05 > 1 > ZINC00928787-610 $$$$ ZINC00942179 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.5915 5.5375 0.8561 C 0 0 0 0 0 0 0.1986 5.1716 1.3716 C 0 0 0 0 0 0 0.2042 5.2779 2.7876 O 0 0 0 0 0 0 -0.9601 4.9943 3.4675 C 0 0 0 0 0 0 -2.1699 4.5930 2.8503 C 0 0 0 0 0 0 -3.3100 4.3175 3.6291 C 0 0 0 0 0 0 -3.2659 4.4129 5.0343 C 0 0 0 0 0 0 -2.0663 4.8481 5.6477 C 0 0 0 0 0 0 -0.9268 5.1233 4.8690 C 0 0 0 0 0 0 -4.4348 4.1415 5.7576 N 0 0 0 0 0 0 -4.4147 3.4700 6.8673 C 0 0 0 0 0 0 -3.4540 2.6250 7.5703 C 0 0 0 0 0 0 -2.5465 1.7665 7.0186 C 0 0 0 0 0 0 -1.4914 0.9648 7.6741 C 0 0 0 0 0 0 -1.0496 0.8529 9.0109 C 0 0 0 0 0 0 0.0362 -0.0057 9.2980 C 0 0 0 0 0 0 0.6773 -0.7322 8.2668 C 0 0 0 0 0 0 0.2436 -0.6060 6.9302 C 0 0 0 0 0 0 -0.8378 0.2540 6.6777 C 0 0 0 0 0 0 -1.4408 0.5401 5.4595 N 0 0 0 0 0 0 -2.5014 1.3395 5.6089 C 0 0 0 0 0 0 -3.3507 1.4617 4.7326 O 0 0 0 0 0 0 -3.8546 2.5232 9.2822 S 0 0 0 0 0 0 -5.4311 3.3046 9.0092 C 0 0 0 0 0 0 -6.2741 3.4710 9.8847 O 0 0 0 0 0 0 -5.5062 3.6779 7.6893 N 0 0 0 0 0 0 1.8568 6.5557 1.1412 H 0 0 0 0 0 0 1.6361 5.4704 -0.2309 H 0 0 0 0 0 0 2.3471 4.8671 1.2660 H 0 0 0 0 0 0 -0.5412 5.8488 0.9417 H 0 0 0 0 0 0 -0.0497 4.1537 1.0668 H 0 0 0 0 0 0 -2.2529 4.4851 1.7804 H 0 0 0 0 0 0 -4.2223 4.0037 3.1429 H 0 0 0 0 0 0 -2.0047 4.9781 6.7179 H 0 0 0 0 0 0 -0.0146 5.4441 5.3498 H 0 0 0 0 0 0 -1.5015 1.4071 9.8172 H 0 0 0 0 0 0 0.3841 -0.1036 10.3166 H 0 0 0 0 0 0 1.5070 -1.3829 8.5035 H 0 0 0 0 0 0 0.7300 -1.1518 6.1347 H 0 0 0 0 0 0 -1.2165 0.0658 4.5999 H 0 0 0 0 0 0 -6.3216 4.1813 7.3823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC00942179 > 15.7015 > 0.000137488 > 1 > ZINC00942179-611 $$$$ ZINC00948458 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.4203 10.7491 -2.9005 C 0 0 0 0 0 0 -3.6121 11.0336 -4.2764 C 0 0 0 0 0 0 -3.3602 10.0433 -5.2533 C 0 0 0 0 0 0 -2.9195 8.7902 -4.8002 C 0 0 0 0 0 0 -2.7258 8.4936 -3.4615 C 0 0 0 0 0 0 -2.9744 9.4736 -2.4782 C 0 0 0 0 0 0 -2.2586 7.0915 -3.3021 C 0 0 0 0 0 0 -2.1229 6.4287 -4.4078 N 0 0 0 0 0 0 -2.5225 7.3622 -5.7378 S 0 0 0 0 0 0 -1.3305 7.6599 -6.5467 O 0 0 0 0 0 0 -3.7546 6.8710 -6.3736 O 0 0 0 0 0 0 -2.0133 6.6457 -2.0116 N 0 0 0 0 0 0 -1.6017 5.4397 -1.4381 C 0 0 0 0 0 0 -1.1344 5.2401 -0.1532 C 0 0 0 0 0 0 -0.8720 3.8503 0.1282 C 0 0 0 0 0 0 -1.0950 3.0462 -0.9625 C 0 0 0 0 0 0 -1.6475 3.9464 -2.3415 S 0 0 0 0 0 0 -0.9235 1.5632 -1.0139 C 0 0 0 0 0 0 -0.1430 1.0328 0.2002 C 0 0 0 0 0 0 -0.5905 1.7253 1.5006 C 0 0 0 0 0 0 -0.4063 3.2556 1.4370 C 0 0 0 0 0 0 -0.9835 6.3775 0.8109 C 0 0 0 0 0 0 -1.6846 7.3856 0.7659 O 0 0 0 0 0 0 0.0309 6.2958 1.6633 N 0 0 0 0 0 0 -3.6179 11.5159 -2.1645 H 0 0 0 0 0 0 -3.9535 12.0128 -4.5811 H 0 0 0 0 0 0 -3.4965 10.2262 -6.3091 H 0 0 0 0 0 0 -2.8319 9.2640 -1.4279 H 0 0 0 0 0 0 -2.1214 7.3066 -1.2482 H 0 0 0 0 0 0 -0.4233 1.2720 -1.9385 H 0 0 0 0 0 0 -1.9102 1.0992 -1.0409 H 0 0 0 0 0 0 -0.2520 -0.0498 0.2747 H 0 0 0 0 0 0 0.9204 1.2255 0.0517 H 0 0 0 0 0 0 -1.6459 1.5016 1.6633 H 0 0 0 0 0 0 -0.0558 1.3168 2.3588 H 0 0 0 0 0 0 0.6518 3.4773 1.5772 H 0 0 0 0 0 0 -0.9328 3.7091 2.2777 H 0 0 0 0 0 0 0.6498 5.5035 1.6258 H 0 0 0 0 0 0 0.1879 7.0658 2.2934 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 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 22 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 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC00948458 > 19.8764 > 0.000103427 > 1 > ZINC00948458-612 $$$$ ZINC00949673 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.9996 7.0008 4.0607 C 0 0 0 0 0 0 3.4021 7.0394 4.6453 C 0 0 0 0 0 0 3.7609 8.0992 5.5024 C 0 0 0 0 0 0 5.0545 8.1625 6.0525 C 0 0 0 0 0 0 6.0102 7.1636 5.7605 C 0 0 0 0 0 0 5.6461 6.1035 4.8999 C 0 0 0 0 0 0 4.3524 6.0388 4.3293 C 0 0 0 0 0 0 3.9482 4.9730 3.4809 N 0 0 0 0 0 0 4.6937 4.2407 2.6367 C 0 0 0 0 0 0 5.9053 4.3700 2.4869 O 0 0 0 0 0 0 3.9411 3.1827 1.8354 C 0 0 0 0 0 0 3.0516 3.8060 0.7356 C 0 0 1 0 0 0 3.4940 4.7504 0.4115 H 0 0 0 0 0 0 3.0387 2.9096 -0.5113 C 0 0 0 0 0 0 3.9721 2.9620 -1.3040 O 0 0 0 0 0 0 2.0336 2.0474 -0.7202 N 0 0 0 0 0 0 0.8885 1.8284 0.0874 C 0 0 0 0 0 0 0.1193 0.6691 -0.1471 C 0 0 0 0 0 0 -1.0378 0.4174 0.6161 C 0 0 0 0 0 0 -1.4389 1.3280 1.6127 C 0 0 0 0 0 0 -0.6824 2.4924 1.8458 C 0 0 0 0 0 0 0.4775 2.7409 1.0877 C 0 0 0 0 0 0 1.3967 4.2100 1.3780 S 0 0 0 0 0 0 7.3624 7.2233 6.3514 N 0 3 0 0 0 0 7.6500 8.1998 7.0372 O 0 0 0 0 0 0 8.1333 6.2928 6.1407 O 0 5 0 0 0 0 1.4695 6.1075 4.3918 H 0 0 0 0 0 0 1.4153 7.8687 4.3672 H 0 0 0 0 0 0 2.0405 6.9972 2.9707 H 0 0 0 0 0 0 3.0467 8.8736 5.7436 H 0 0 0 0 0 0 5.3129 8.9822 6.7078 H 0 0 0 0 0 0 6.3762 5.3358 4.6880 H 0 0 0 0 0 0 2.9530 4.8236 3.4100 H 0 0 0 0 0 0 3.3546 2.5565 2.5079 H 0 0 0 0 0 0 4.6933 2.5234 1.3970 H 0 0 0 0 0 0 2.1425 1.4673 -1.5362 H 0 0 0 0 0 0 0.4103 -0.0379 -0.9107 H 0 0 0 0 0 0 -1.6211 -0.4743 0.4340 H 0 0 0 0 0 0 -2.3293 1.1365 2.1946 H 0 0 0 0 0 0 -0.9946 3.1959 2.6037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00949673 > 12_S_23_14_11_13 > -0.723621 > 0.00010409 > 1 > 12_S_23_14_11_13 > 12_S_23_14_11_13 > ZINC00949673-613 $$$$ ZINC00949674 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1871 -2.2721 2.2627 C 0 0 0 0 0 0 0.5877 -1.6886 0.9935 C 0 0 0 0 0 0 -0.7937 -1.4124 0.9492 C 0 0 0 0 0 0 -1.3732 -0.8665 -0.2110 C 0 0 0 0 0 0 -0.5828 -0.5934 -1.3499 C 0 0 0 0 0 0 0.8019 -0.8711 -1.3004 C 0 0 0 0 0 0 1.3973 -1.4061 -0.1330 C 0 0 0 0 0 0 2.7813 -1.7194 -0.0608 N 0 0 0 0 0 0 3.8116 -1.1283 -0.6883 C 0 0 0 0 0 0 3.7019 -0.1993 -1.4832 O 0 0 0 0 0 0 5.1936 -1.6883 -0.3653 C 0 0 0 0 0 0 5.6589 -1.3101 1.0594 C 0 0 2 0 0 0 5.2014 -0.3602 1.3438 H 0 0 0 0 0 0 7.1736 -1.0575 1.0762 C 0 0 0 0 0 0 7.6110 0.0234 0.6985 O 0 0 0 0 0 0 8.0206 -2.0204 1.4667 N 0 0 0 0 0 0 7.7087 -3.3303 1.9119 C 0 0 0 0 0 0 8.7518 -4.2782 1.9769 C 0 0 0 0 0 0 8.4956 -5.5870 2.4311 C 0 0 0 0 0 0 7.1966 -5.9541 2.8323 C 0 0 0 0 0 0 6.1524 -5.0110 2.7801 C 0 0 0 0 0 0 6.4068 -3.7051 2.3202 C 0 0 0 0 0 0 5.0959 -2.5355 2.2825 S 0 0 0 0 0 0 -1.1957 -0.0351 -2.5721 N 0 3 0 0 0 0 -0.4910 0.1075 -3.5659 O 0 0 0 0 0 0 -2.3887 0.2515 -2.5404 O 0 5 0 0 0 0 1.9733 -1.6213 2.6475 H 0 0 0 0 0 0 0.4358 -2.3819 3.0451 H 0 0 0 0 0 0 1.6140 -3.2564 2.0690 H 0 0 0 0 0 0 -1.4199 -1.6156 1.8062 H 0 0 0 0 0 0 -2.4341 -0.6607 -0.2278 H 0 0 0 0 0 0 1.4008 -0.6712 -2.1772 H 0 0 0 0 0 0 3.0411 -2.3931 0.6439 H 0 0 0 0 0 0 5.1975 -2.7692 -0.5066 H 0 0 0 0 0 0 5.8799 -1.2889 -1.1151 H 0 0 0 0 0 0 8.9949 -1.7765 1.3919 H 0 0 0 0 0 0 9.7553 -4.0120 1.6772 H 0 0 0 0 0 0 9.2983 -6.3096 2.4755 H 0 0 0 0 0 0 7.0019 -6.9570 3.1850 H 0 0 0 0 0 0 5.1578 -5.2893 3.0964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00949674 > 12_R_23_14_11_13 > -0.723621 > 0.000122543 > 1 > 12_R_23_14_11_13 > 12_R_23_14_11_13 > ZINC00949674-614 $$$$ ZINC00950289 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.3206 -2.6394 4.2653 C 0 0 0 0 0 0 0.9557 -2.1008 3.8887 C 0 0 0 0 0 0 0.2928 -1.1918 4.7369 C 0 0 0 0 0 0 -0.9771 -0.6918 4.3882 C 0 0 0 0 0 0 -1.5992 -1.0929 3.1804 C 0 0 0 0 0 0 -0.9266 -2.0013 2.3367 C 0 0 0 0 0 0 0.3428 -2.5046 2.6866 C 0 0 0 0 0 0 -1.5158 -2.3482 1.1845 N 0 0 0 0 0 0 -0.8395 -2.1935 -0.3851 S 0 0 0 0 0 0 -1.9916 -2.0763 -1.2898 O 0 0 0 0 0 0 0.1258 -3.2958 -0.5135 O 0 0 0 0 0 0 0.0348 -0.6237 -0.2996 C 0 0 0 0 0 0 1.4572 -0.6458 -0.3355 C 0 0 0 0 0 0 2.2176 0.5468 -0.2263 C 0 0 0 0 0 0 1.5328 1.7671 -0.0725 C 0 0 0 0 0 0 0.1475 1.7277 -0.0404 C 0 0 0 0 0 0 -0.6700 0.6002 -0.1492 C 0 0 0 0 0 0 -2.0607 0.8690 -0.0748 C 0 0 0 0 0 0 -2.5399 2.1960 0.0982 C 0 0 0 0 0 0 -1.6446 3.2911 0.2020 C 0 0 0 0 0 0 -0.2637 3.0330 0.1279 C 0 0 0 0 0 0 0.9237 3.9295 0.2030 C 0 0 0 0 0 0 0.9204 5.1469 0.3564 O 0 0 0 0 0 0 1.9789 3.1033 0.0736 N 0 0 0 0 0 0 -2.8323 -0.6402 2.7557 O 0 0 0 0 0 0 -3.4224 0.4418 3.4607 C 0 0 0 0 0 0 2.4795 -3.6310 3.8397 H 0 0 0 0 0 0 3.1030 -1.9773 3.8938 H 0 0 0 0 0 0 2.4227 -2.7198 5.3480 H 0 0 0 0 0 0 0.7541 -0.8754 5.6617 H 0 0 0 0 0 0 -1.4542 -0.0009 5.0656 H 0 0 0 0 0 0 0.8438 -3.2042 2.0320 H 0 0 0 0 0 0 -2.4859 -2.0721 1.1815 H 0 0 0 0 0 0 1.9645 -1.5938 -0.4412 H 0 0 0 0 0 0 3.2971 0.5126 -0.2541 H 0 0 0 0 0 0 -2.7758 0.0627 -0.1482 H 0 0 0 0 0 0 -3.6047 2.3731 0.1498 H 0 0 0 0 0 0 -2.0044 4.3019 0.3329 H 0 0 0 0 0 0 2.9442 3.3898 0.0817 H 0 0 0 0 0 0 -3.6917 0.1551 4.4780 H 0 0 0 0 0 0 -2.7591 1.3076 3.4907 H 0 0 0 0 0 0 -4.3366 0.7463 2.9512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC00950289 > 25.3967 > 5.27047e-05 > 1 > ZINC00950289-615 $$$$ ZINC00953372 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2326 -1.5757 1.4020 C 0 0 0 0 0 0 0.9685 -1.3941 0.7870 O 0 0 0 0 0 0 0.2912 -0.2676 1.0199 C 0 0 0 0 0 0 0.6864 0.6425 1.7461 O 0 0 0 0 0 0 -0.8966 -0.3373 0.3127 N 0 0 0 0 0 0 -1.9552 0.6060 0.2598 C 0 0 0 0 0 0 -1.8326 1.9467 0.7028 C 0 0 0 0 0 0 -2.9296 2.8260 0.6133 C 0 0 0 0 0 0 -4.1492 2.3725 0.0787 C 0 0 0 0 0 0 -4.2780 1.0481 -0.3799 C 0 0 0 0 0 0 -3.1808 0.1691 -0.2896 C 0 0 0 0 0 0 -5.5445 3.4998 0.0069 S 0 0 0 0 0 0 -5.0468 4.8315 -0.3695 O 0 0 0 0 0 0 -6.6683 2.8767 -0.7087 O 0 0 0 0 0 0 -6.0802 3.6166 1.6662 N 0 0 0 0 0 0 -6.2803 4.9577 2.2035 C 0 0 0 0 0 0 -5.0759 5.3354 3.0717 C 0 0 0 0 0 0 -4.8723 4.3069 4.1976 C 0 0 0 0 0 0 -5.3286 2.8973 3.8298 C 0 0 0 0 0 0 -5.9536 2.6248 2.5816 C 0 0 0 0 0 0 -6.4446 1.3188 2.3274 C 0 0 0 0 0 0 -6.2580 0.2943 3.2733 C 0 0 0 0 0 0 -5.6017 0.5605 4.4881 C 0 0 0 0 0 0 -5.1480 1.8617 4.7693 C 0 0 0 0 0 0 -7.1292 1.0236 1.1850 O 0 0 0 0 0 0 2.9286 -0.7932 1.0966 H 0 0 0 0 0 0 2.1420 -1.5550 2.4889 H 0 0 0 0 0 0 2.6529 -2.5385 1.1125 H 0 0 0 0 0 0 -1.0212 -1.2066 -0.1804 H 0 0 0 0 0 0 -0.9087 2.3277 1.1108 H 0 0 0 0 0 0 -2.8448 3.8473 0.9533 H 0 0 0 0 0 0 -5.2198 0.7088 -0.7862 H 0 0 0 0 0 0 -3.2959 -0.8472 -0.6377 H 0 0 0 0 0 0 -6.4366 5.6916 1.4122 H 0 0 0 0 0 0 -7.1950 4.9687 2.7982 H 0 0 0 0 0 0 -4.1899 5.3528 2.4357 H 0 0 0 0 0 0 -5.1774 6.3412 3.4806 H 0 0 0 0 0 0 -3.8273 4.2893 4.5088 H 0 0 0 0 0 0 -5.4532 4.6146 5.0676 H 0 0 0 0 0 0 -6.6305 -0.6985 3.0677 H 0 0 0 0 0 0 -5.4647 -0.2305 5.2112 H 0 0 0 0 0 0 -4.6671 2.0648 5.7154 H 0 0 0 0 0 0 -7.2335 1.7814 0.6116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC00953372 > -28.1185 > 8.57421e-05 > 1 > ZINC00953372-616 $$$$ ZINC00954834 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.5679 1.7174 7.6677 C 0 0 0 0 0 0 -5.0361 2.6848 6.7409 O 0 0 0 0 0 0 -4.5887 2.6204 5.4373 C 0 0 0 0 0 0 -3.6748 1.6436 4.9700 C 0 0 0 0 0 0 -3.2575 1.6367 3.6263 C 0 0 0 0 0 0 -3.7388 2.6128 2.7270 C 0 0 0 0 0 0 -4.6622 3.5742 3.1863 C 0 0 0 0 0 0 -5.0894 3.5896 4.5375 C 0 0 0 0 0 0 -5.9829 4.5112 5.0434 O 0 0 0 0 0 0 -6.5510 5.4616 4.1552 C 0 0 0 0 0 0 -3.3181 2.6164 1.2866 C 0 0 0 0 0 0 -4.0702 3.0125 0.3994 O 0 0 0 0 0 0 -2.0641 2.2216 1.0536 N 0 0 0 0 0 0 -1.4646 2.1441 -0.2672 C 0 0 0 0 0 0 -0.1196 1.4416 -0.2150 C 0 0 0 0 0 0 1.0686 2.1841 -0.4704 C 0 0 0 0 0 0 2.3506 1.5787 -0.4164 C 0 0 0 0 0 0 2.4369 0.2106 -0.0985 C 0 0 0 0 0 0 1.2523 -0.4645 0.1420 C 0 0 0 0 0 0 -0.0402 0.0605 0.1042 C 0 0 0 0 0 0 -1.0689 -0.8717 0.3916 C 0 0 0 0 0 0 -0.7598 -2.2263 0.6937 C 0 0 0 0 0 0 0.5824 -2.6855 0.7155 C 0 0 0 0 0 0 1.6072 -1.7652 0.4281 C 0 0 0 0 0 0 3.0888 -1.9071 0.3621 C 0 0 0 0 0 0 3.7420 -2.9263 0.5641 O 0 0 0 0 0 0 3.5322 -0.6773 0.0388 N 0 0 0 0 0 0 -5.0178 1.9078 8.6420 H 0 0 0 0 0 0 -4.8500 0.7076 7.3667 H 0 0 0 0 0 0 -3.4853 1.7720 7.7887 H 0 0 0 0 0 0 -3.2816 0.8819 5.6250 H 0 0 0 0 0 0 -2.5745 0.8677 3.2951 H 0 0 0 0 0 0 -5.0303 4.2984 2.4752 H 0 0 0 0 0 0 -7.2508 6.0916 4.7040 H 0 0 0 0 0 0 -5.7880 6.1129 3.7270 H 0 0 0 0 0 0 -7.1061 4.9754 3.3518 H 0 0 0 0 0 0 -1.4942 1.9604 1.8420 H 0 0 0 0 0 0 -1.3580 3.1508 -0.6748 H 0 0 0 0 0 0 -2.1243 1.6012 -0.9472 H 0 0 0 0 0 0 1.0009 3.2358 -0.7093 H 0 0 0 0 0 0 3.2397 2.1598 -0.6137 H 0 0 0 0 0 0 -2.1030 -0.5596 0.3795 H 0 0 0 0 0 0 -1.5606 -2.9198 0.9075 H 0 0 0 0 0 0 0.8221 -3.7147 0.9428 H 0 0 0 0 0 0 4.4977 -0.4224 -0.0883 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 27 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC00954834 > 34.9316 > 4.46023e-05 > 1 > ZINC00954834-617 $$$$ ZINC00956535 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.8361 8.0138 -1.7107 C 0 0 0 0 0 0 -3.4678 7.4569 -2.1130 C 0 0 0 0 0 0 -3.3679 6.1159 -1.6791 O 0 0 0 0 0 0 -2.2305 5.4259 -1.9290 C 0 0 0 0 0 0 -1.2570 5.8981 -2.5257 O 0 0 0 0 0 0 -2.2418 3.9878 -1.4028 C 0 0 0 0 0 0 -3.3643 3.5485 -0.8285 N 0 0 0 0 0 0 -3.3673 2.2926 -0.3651 C 0 0 0 0 0 0 -4.5310 1.7853 0.2480 C 0 0 0 0 0 0 -4.5718 0.4699 0.7496 C 0 0 0 0 0 0 -3.4380 -0.3550 0.6391 C 0 0 0 0 0 0 -2.2697 0.1366 0.0264 C 0 0 0 0 0 0 -2.2374 1.4576 -0.4767 C 0 0 0 0 0 0 -1.1045 2.0205 -1.0991 C 0 0 0 0 0 0 -1.1280 3.2798 -1.5610 N 0 0 0 0 0 0 0.0333 1.3364 -1.2917 N 0 0 0 0 0 0 1.2949 1.5536 -0.9305 C 0 0 0 0 0 0 2.0407 2.7054 -1.2355 C 0 0 0 0 0 0 3.3798 2.8033 -0.7918 C 0 0 0 0 0 0 3.9433 1.7335 -0.0515 C 0 0 0 0 0 0 3.1860 0.5814 0.2417 C 0 0 0 0 0 0 1.8583 0.4957 -0.2032 C 0 0 0 0 0 0 4.1798 4.0038 -1.0961 N 0 3 0 0 0 0 5.3369 4.0533 -0.6842 O 0 0 0 0 0 0 3.6645 4.9084 -1.7472 O 0 5 0 0 0 0 -5.6411 7.4346 -2.1636 H 0 0 0 0 0 0 -4.9670 7.9815 -0.6289 H 0 0 0 0 0 0 -4.9439 9.0494 -2.0323 H 0 0 0 0 0 0 -2.6714 8.0518 -1.6633 H 0 0 0 0 0 0 -3.3439 7.5058 -3.1959 H 0 0 0 0 0 0 -5.3899 2.4301 0.3289 H 0 0 0 0 0 0 -5.4670 0.0949 1.2219 H 0 0 0 0 0 0 -3.4481 -1.3645 1.0272 H 0 0 0 0 0 0 -1.3975 -0.4994 -0.0435 H 0 0 0 0 0 0 0.0216 0.3933 -0.8665 H 0 0 0 0 0 0 1.5847 3.5031 -1.8026 H 0 0 0 0 0 0 4.9635 1.7903 0.2946 H 0 0 0 0 0 0 3.6135 -0.2359 0.8022 H 0 0 0 0 0 0 1.0938 -0.6101 0.0600 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 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 13 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 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 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 23 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 3 23 1 25 -1 39 -1 M END > ZINC00956535 > -126.287 > 8.14995e-05 > 1 > ZINC00956535-618 $$$$ ZINC00958246 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0668 0.0235 1.8229 C 0 0 0 0 0 0 -1.1528 -1.0473 1.2967 C 0 0 0 0 0 0 -1.0350 -2.3003 1.8550 C 0 0 0 0 0 0 0.1172 -3.2901 0.9912 S 0 0 0 0 0 0 0.4489 -2.0088 -0.1353 C 0 0 0 0 0 0 -0.2960 -0.8968 0.1564 C 0 0 0 0 0 0 -0.1055 0.2839 -0.7348 C 0 0 0 0 0 0 -0.6876 1.3571 -0.5500 O 0 0 0 0 0 0 0.7785 0.0927 -1.7465 N 0 0 0 0 0 0 1.4906 -1.1220 -1.9113 C 0 0 0 0 0 0 1.3594 -2.1756 -1.1555 N 0 0 0 0 0 0 1.0011 1.1471 -2.7464 C 0 0 0 0 0 0 2.2970 1.8869 -2.4360 C 0 0 0 0 0 0 3.3685 1.4179 -2.8120 O 0 0 0 0 0 0 2.1704 3.0134 -1.7229 N 0 0 0 0 0 0 3.2085 3.7625 -1.2759 N 0 0 0 0 0 0 2.9905 4.7267 -0.4467 C 0 0 0 0 0 0 1.7008 5.0510 0.1967 C 0 0 0 0 0 0 1.2891 6.3991 0.2630 C 0 0 0 0 0 0 0.0618 6.7411 0.8642 C 0 0 0 0 0 0 -0.7606 5.7390 1.4110 C 0 0 0 0 0 0 -0.3503 4.3926 1.3681 C 0 0 0 0 0 0 0.8795 4.0529 0.7725 C 0 0 0 0 0 0 -1.9484 6.0833 1.9820 O 0 0 0 0 0 0 -1.7490 -2.8519 3.0454 C 0 0 0 0 0 0 -2.7691 0.3504 1.0558 H 0 0 0 0 0 0 -2.6547 -0.3124 2.6763 H 0 0 0 0 0 0 -1.5000 0.8979 2.1429 H 0 0 0 0 0 0 2.1842 -1.1153 -2.7546 H 0 0 0 0 0 0 1.0811 0.7120 -3.7440 H 0 0 0 0 0 0 0.1696 1.8514 -2.8109 H 0 0 0 0 0 0 1.2531 3.3161 -1.4235 H 0 0 0 0 0 0 3.8334 5.3735 -0.2004 H 0 0 0 0 0 0 1.9065 7.1798 -0.1580 H 0 0 0 0 0 0 -0.2517 7.7745 0.9032 H 0 0 0 0 0 0 -0.9658 3.6103 1.7877 H 0 0 0 0 0 0 1.1885 3.0171 0.7666 H 0 0 0 0 0 0 -2.4444 5.3490 2.3096 H 0 0 0 0 0 0 -1.4360 -3.8753 3.2540 H 0 0 0 0 0 0 -1.5428 -2.2539 3.9331 H 0 0 0 0 0 0 -2.8266 -2.8606 2.8817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 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 29 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 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00958246 > -13.3919 > 9.19189e-05 > 1 > ZINC00958246-619 $$$$ ZINC00958247 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.1248 -0.5203 -0.2595 C 0 0 0 0 0 0 2.1252 0.9492 0.0565 C 0 0 0 0 0 0 3.2660 1.6878 0.2775 C 0 0 0 0 0 0 2.8994 3.3619 0.6180 S 0 0 0 0 0 0 1.1928 3.0718 0.4629 C 0 0 0 0 0 0 0.9454 1.7573 0.1664 C 0 0 0 0 0 0 -0.4866 1.3693 0.0069 C 0 0 0 0 0 0 -0.8415 0.2105 -0.2285 O 0 0 0 0 0 0 -1.3691 2.3890 0.1585 N 0 0 0 0 0 0 -0.9568 3.7067 0.4804 C 0 0 0 0 0 0 0.2797 4.0888 0.6340 N 0 0 0 0 0 0 -2.8056 2.1637 -0.0589 C 0 0 0 0 0 0 -3.5343 2.0769 1.2774 C 0 0 0 0 0 0 -3.8628 3.1115 1.8538 O 0 0 0 0 0 0 -3.7573 0.8439 1.7537 N 0 0 0 0 0 0 -4.3777 0.5903 2.9292 N 0 0 0 0 0 0 -4.4749 -0.6392 3.2910 C 0 0 0 0 0 0 -5.1272 -1.0355 4.5492 C 0 0 0 0 0 0 -5.6797 -0.0784 5.4327 C 0 0 0 0 0 0 -6.2987 -0.4845 6.6313 C 0 0 0 0 0 0 -6.3704 -1.8528 6.9564 C 0 0 0 0 0 0 -5.8237 -2.8112 6.0838 C 0 0 0 0 0 0 -5.2046 -2.4047 4.8855 C 0 0 0 0 0 0 -6.9661 -2.2602 8.1120 O 0 0 0 0 0 0 4.6853 1.2232 0.2553 C 0 0 0 0 0 0 1.6418 -0.7147 -1.2173 H 0 0 0 0 0 0 3.1302 -0.9359 -0.3147 H 0 0 0 0 0 0 1.5827 -1.0834 0.5004 H 0 0 0 0 0 0 -1.7827 4.4124 0.5906 H 0 0 0 0 0 0 -3.2309 2.9909 -0.6297 H 0 0 0 0 0 0 -3.0112 1.2749 -0.6580 H 0 0 0 0 0 0 -3.4196 0.0407 1.2424 H 0 0 0 0 0 0 -4.0664 -1.4311 2.6606 H 0 0 0 0 0 0 -5.6314 0.9755 5.1961 H 0 0 0 0 0 0 -6.7131 0.2641 7.2902 H 0 0 0 0 0 0 -5.8794 -3.8606 6.3351 H 0 0 0 0 0 0 -4.7900 -3.1552 4.2284 H 0 0 0 0 0 0 -7.3013 -1.5518 8.6395 H 0 0 0 0 0 0 5.3718 2.0410 0.4759 H 0 0 0 0 0 0 4.8493 0.4420 0.9977 H 0 0 0 0 0 0 4.9474 0.8238 -0.7245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 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 29 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 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00958247 > -17.0227 > 9.86981e-05 > 1 > ZINC00958247-620 $$$$ ZINC00958362 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.9538 9.6560 1.1292 C 0 0 0 0 0 0 -6.6379 8.2400 1.6220 C 0 0 0 0 0 0 -6.0183 7.3831 0.5686 C 0 0 0 0 0 0 -4.6923 7.0618 0.4207 C 0 0 0 0 0 0 -4.4606 6.2233 -0.7067 C 0 0 0 0 0 0 -5.5903 5.9075 -1.4108 C 0 0 0 0 0 0 -6.9915 6.6514 -0.6890 S 0 0 0 0 0 0 -5.6844 5.1197 -2.5372 N 0 0 0 0 0 0 -4.5351 4.6513 -2.9398 C 0 0 0 0 0 0 -3.2849 4.9109 -2.3186 N 0 0 0 0 0 0 -3.1764 5.6645 -1.1948 C 0 0 0 0 0 0 -2.1088 5.8590 -0.6066 O 0 0 0 0 0 0 -2.0816 4.3672 -2.9640 C 0 0 0 0 0 0 -1.9269 2.8915 -2.6142 C 0 0 0 0 0 0 -2.5946 2.0525 -3.2140 O 0 0 0 0 0 0 -1.0678 2.6114 -1.6260 N 0 0 0 0 0 0 -0.8594 1.3733 -1.1142 N 0 0 0 0 0 0 -0.1513 1.2357 -0.0444 C 0 0 0 0 0 0 0.3847 2.3269 0.7950 C 0 0 0 0 0 0 -0.4054 3.4386 1.1726 C 0 0 0 0 0 0 0.1385 4.4682 1.9641 C 0 0 0 0 0 0 1.4742 4.3854 2.4020 C 0 0 0 0 0 0 2.2596 3.2715 2.0525 C 0 0 0 0 0 0 1.7160 2.2448 1.2557 C 0 0 0 0 0 0 2.0149 5.3746 3.1666 O 0 0 0 0 0 0 -6.0499 10.1665 0.7958 H 0 0 0 0 0 0 -7.6530 9.6345 0.2927 H 0 0 0 0 0 0 -7.4024 10.2543 1.9224 H 0 0 0 0 0 0 -7.5547 7.7678 1.9774 H 0 0 0 0 0 0 -5.9748 8.2962 2.4860 H 0 0 0 0 0 0 -3.8903 7.3913 1.0652 H 0 0 0 0 0 0 -4.4647 4.0081 -3.8193 H 0 0 0 0 0 0 -1.1767 4.9171 -2.6988 H 0 0 0 0 0 0 -2.1609 4.4582 -4.0485 H 0 0 0 0 0 0 -0.5770 3.3629 -1.1606 H 0 0 0 0 0 0 0.0855 0.2185 0.2700 H 0 0 0 0 0 0 -1.4387 3.5089 0.8632 H 0 0 0 0 0 0 -0.4816 5.3128 2.2279 H 0 0 0 0 0 0 3.2826 3.2065 2.3943 H 0 0 0 0 0 0 2.3340 1.3986 0.9911 H 0 0 0 0 0 0 1.4230 6.0894 3.3440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 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 32 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 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00958362 > -20.243 > 9.75e-05 > 1 > ZINC00958362-621 $$$$ ZINC00970022 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 10.5970 -4.2112 2.7326 C 0 0 0 0 0 0 10.3490 -2.8166 2.8323 O 0 0 0 0 0 0 9.1922 -2.4048 3.4564 C 0 0 0 0 0 0 8.9804 -1.0155 3.5508 C 0 0 0 0 0 0 7.8275 -0.5001 4.1723 C 0 0 0 0 0 0 6.8612 -1.3777 4.7117 C 0 0 0 0 0 0 7.0650 -2.7727 4.6197 C 0 0 0 0 0 0 8.2210 -3.2830 3.9982 C 0 0 0 0 0 0 5.6889 -0.8587 5.3415 N 0 0 0 0 0 0 4.6918 -0.3705 4.5551 C 0 0 0 0 0 0 4.7581 -0.4141 3.3224 O 0 0 0 0 0 0 3.4246 0.2698 5.1671 C 0 0 2 0 0 0 3.5021 1.3469 5.0141 H 0 0 0 0 0 0 3.4373 0.0722 6.6908 C 0 0 0 0 0 0 2.4656 0.4189 7.3588 O 0 0 0 0 0 0 4.5051 -0.4474 7.2954 N 0 0 0 0 0 0 5.6194 -0.8922 6.7012 C 0 0 0 0 0 0 6.5258 -1.3228 7.4108 O 0 0 0 0 0 0 2.1121 -0.2450 4.5139 C 0 0 0 0 0 0 1.5211 0.7558 3.5360 C 0 0 0 0 0 0 0.5850 1.7089 3.9870 C 0 0 0 0 0 0 0.0455 2.6454 3.0859 C 0 0 0 0 0 0 0.4467 2.6308 1.7381 C 0 0 0 0 0 0 1.3847 1.6904 1.2700 C 0 0 0 0 0 0 1.9179 0.7462 2.1816 C 0 0 0 0 0 0 1.7201 1.7637 -0.0665 O 0 0 0 0 0 0 2.7213 0.8779 -0.5476 C 0 0 0 0 0 0 -0.0627 3.5329 0.8565 O 0 0 0 0 0 0 11.5466 -4.3718 2.2224 H 0 0 0 0 0 0 10.6697 -4.6746 3.7174 H 0 0 0 0 0 0 9.8220 -4.7133 2.1520 H 0 0 0 0 0 0 9.7142 -0.3381 3.1394 H 0 0 0 0 0 0 7.6903 0.5697 4.2275 H 0 0 0 0 0 0 6.3387 -3.4595 5.0287 H 0 0 0 0 0 0 8.3395 -4.3542 3.9511 H 0 0 0 0 0 0 4.4745 -0.5142 8.3006 H 0 0 0 0 0 0 1.3507 -0.4791 5.2596 H 0 0 0 0 0 0 2.2809 -1.1859 3.9873 H 0 0 0 0 0 0 0.2776 1.7285 5.0232 H 0 0 0 0 0 0 -0.6731 3.3766 3.4261 H 0 0 0 0 0 0 2.6395 0.0102 1.8614 H 0 0 0 0 0 0 2.4072 -0.1631 -0.4602 H 0 0 0 0 0 0 3.6652 1.0156 -0.0179 H 0 0 0 0 0 0 2.9039 1.0788 -1.6031 H 0 0 0 0 0 0 0.3248 3.3632 0.0083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC00970022 > 12_S_10_14_19_13 > -23.2722 > 0.000112812 > 1 > 12_S_10_14_19_13 > 12_S_10_14_19_13 > ZINC00970022-622 $$$$ ZINC00971529 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.7461 0.8044 1.7883 C 0 0 0 0 0 0 1.8982 -0.5880 1.1548 C 0 0 0 0 0 0 0.6482 -1.1615 0.5579 C 0 0 0 0 0 0 0.3536 -2.3328 -0.1080 C 0 0 0 0 0 0 -1.0467 -2.2226 -0.3235 C 0 0 0 0 0 0 -1.5941 -1.1090 0.1136 N 0 0 0 0 0 0 -0.5438 -0.4680 0.6476 N 0 0 0 0 0 0 -0.6497 0.4379 1.0841 H 0 0 0 0 0 0 -1.8396 -3.1817 -0.8842 O 0 0 0 0 0 0 -1.2937 -4.4418 -0.9386 C 0 0 0 0 0 0 0.0389 -4.6813 -0.7828 C 0 0 0 0 0 0 1.1130 -3.5748 -0.5847 C 0 0 0 0 0 0 2.2140 -4.0316 0.4285 C 0 0 0 0 0 0 3.6241 -3.4088 0.2796 C 0 0 0 0 0 0 4.0411 -3.2743 -1.1250 N 0 0 0 0 0 0 3.0599 -2.5575 -1.9484 C 0 0 0 0 0 0 1.7348 -3.3241 -1.9804 C 0 0 0 0 0 0 5.1521 -3.8325 -1.6745 C 0 0 0 0 0 0 5.3174 -3.9278 -2.8902 O 0 0 0 0 0 0 6.2348 -4.3390 -0.7614 C 0 0 0 0 0 0 6.8101 -3.5007 0.2221 C 0 0 0 0 0 0 7.8415 -3.9820 1.0525 C 0 0 0 0 0 0 8.3159 -5.2983 0.8947 C 0 0 0 0 0 0 7.7661 -6.1299 -0.0997 C 0 0 0 0 0 0 6.7348 -5.6484 -0.9300 C 0 0 0 0 0 0 0.4975 -6.0369 -0.8341 C 0 0 0 0 0 0 0.8429 -7.1424 -0.8786 N 0 0 0 0 0 0 -2.2626 -5.4037 -1.1780 N 0 0 0 0 0 0 1.4203 1.5429 1.0548 H 0 0 0 0 0 0 1.0289 0.7941 2.6098 H 0 0 0 0 0 0 2.6988 1.1469 2.1935 H 0 0 0 0 0 0 2.2624 -1.2689 1.9238 H 0 0 0 0 0 0 2.6673 -0.5185 0.3887 H 0 0 0 0 0 0 1.8545 -3.9267 1.4531 H 0 0 0 0 0 0 2.4032 -5.0975 0.3137 H 0 0 0 0 0 0 4.2999 -4.0377 0.8583 H 0 0 0 0 0 0 3.6986 -2.4344 0.7457 H 0 0 0 0 0 0 3.4100 -2.4030 -2.9707 H 0 0 0 0 0 0 2.9080 -1.5572 -1.5491 H 0 0 0 0 0 0 1.9381 -4.2795 -2.4685 H 0 0 0 0 0 0 1.0198 -2.8138 -2.6284 H 0 0 0 0 0 0 6.4628 -2.4842 0.3390 H 0 0 0 0 0 0 8.2749 -3.3398 1.8057 H 0 0 0 0 0 0 9.1095 -5.6673 1.5284 H 0 0 0 0 0 0 8.1389 -7.1357 -0.2311 H 0 0 0 0 0 0 6.3235 -6.2854 -1.7011 H 0 0 0 0 0 0 -2.0681 -6.3944 -1.2502 H 0 0 0 0 0 0 -3.2347 -5.1410 -1.2747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 12 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 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 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00971529 > 91.3676 > 9.10034e-05 > 1 > ZINC00971529-623 $$$$ ZINC00971529 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4582 0.9098 -0.1348 C 0 0 0 0 0 0 1.5377 -0.1422 0.9789 C 0 0 0 0 0 0 0.4029 -1.1240 0.8996 C 0 0 0 0 0 0 0.2915 -2.4315 0.2955 C 0 0 0 0 0 0 -1.0161 -2.7154 0.5599 C 0 0 0 0 0 0 -1.6158 -1.7044 1.2462 N 0 0 0 0 0 0 -0.7372 -0.7125 1.4570 N 0 0 0 0 0 0 -2.5781 -1.6685 1.5523 H 0 0 0 0 0 0 -1.6444 -3.8421 0.1611 O 0 0 0 0 0 0 -0.9711 -4.7065 -0.6626 C 0 0 0 0 0 0 0.3356 -4.5342 -0.9914 C 0 0 0 0 0 0 1.2263 -3.3746 -0.4753 C 0 0 0 0 0 0 2.2869 -4.0136 0.4733 C 0 0 0 0 0 0 3.6550 -3.3171 0.5581 C 0 0 0 0 0 0 4.1578 -2.9953 -0.7848 N 0 0 0 0 0 0 3.2779 -2.0614 -1.4950 C 0 0 0 0 0 0 1.8743 -2.6598 -1.7045 C 0 0 0 0 0 0 5.2106 -3.5903 -1.4053 C 0 0 0 0 0 0 5.4229 -3.4761 -2.6120 O 0 0 0 0 0 0 6.1632 -4.4148 -0.5852 C 0 0 0 0 0 0 6.8427 -3.8557 0.5220 C 0 0 0 0 0 0 7.7522 -4.6342 1.2649 C 0 0 0 0 0 0 8.0007 -5.9703 0.8959 C 0 0 0 0 0 0 7.3471 -6.5251 -0.2212 C 0 0 0 0 0 0 6.4375 -5.7467 -0.9638 C 0 0 0 0 0 0 0.9631 -5.4970 -1.8474 C 0 0 0 0 0 0 1.4501 -6.3014 -2.5242 N 0 0 0 0 0 0 -1.7821 -5.7467 -1.0845 N 0 0 0 0 0 0 1.4773 0.4490 -1.1219 H 0 0 0 0 0 0 0.5326 1.4815 -0.0580 H 0 0 0 0 0 0 2.2898 1.6112 -0.0718 H 0 0 0 0 0 0 1.5030 0.3725 1.9402 H 0 0 0 0 0 0 2.4970 -0.6396 0.9764 H 0 0 0 0 0 0 1.8685 -4.1506 1.4718 H 0 0 0 0 0 0 2.5163 -5.0248 0.1341 H 0 0 0 0 0 0 4.3170 -3.9727 1.1209 H 0 0 0 0 0 0 3.5982 -2.4126 1.1555 H 0 0 0 0 0 0 3.6842 -1.7697 -2.4653 H 0 0 0 0 0 0 3.2378 -1.1309 -0.9415 H 0 0 0 0 0 0 2.0071 -3.3651 -2.5245 H 0 0 0 0 0 0 1.1952 -1.9066 -2.1070 H 0 0 0 0 0 0 6.6678 -2.8267 0.8020 H 0 0 0 0 0 0 8.2654 -4.2048 2.1133 H 0 0 0 0 0 0 8.7012 -6.5667 1.4625 H 0 0 0 0 0 0 7.5475 -7.5458 -0.5140 H 0 0 0 0 0 0 5.9463 -6.1711 -1.8289 H 0 0 0 0 0 0 -1.4670 -6.4842 -1.7029 H 0 0 0 0 0 0 -2.7497 -5.8054 -0.7976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 7 2 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 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 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 3 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00971529 > 82.8131 > 0.000153129 > 1 > ZINC00971529-624 $$$$ ZINC00972467 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.9125 5.4931 6.3626 C 0 0 0 0 0 0 2.7251 5.6608 5.2115 O 0 0 0 0 0 0 2.2792 5.1501 4.0097 C 0 0 0 0 0 0 1.0568 4.4488 3.8619 C 0 0 0 0 0 0 0.6628 3.9525 2.6067 C 0 0 0 0 0 0 1.4796 4.1535 1.4761 C 0 0 0 0 0 0 2.6978 4.8482 1.6185 C 0 0 0 0 0 0 3.1080 5.3463 2.8808 C 0 0 0 0 0 0 4.2908 6.0274 3.0834 O 0 0 0 0 0 0 5.1941 6.1514 1.9958 C 0 0 0 0 0 0 1.0529 3.6186 0.1120 C 0 0 1 0 0 0 1.7504 3.9825 -0.6443 H 0 0 0 0 0 0 1.0666 2.0946 0.0463 C 0 0 0 0 0 0 -0.0605 1.3785 -0.1405 C 0 0 0 0 0 0 -0.0414 -0.0811 -0.1877 C 0 0 0 0 0 0 -1.2068 -0.8597 -0.3507 C 0 0 0 0 0 0 -1.1142 -2.2650 -0.3783 C 0 0 0 0 0 0 0.1406 -2.8902 -0.2423 C 0 0 0 0 0 0 1.3026 -2.1104 -0.0793 C 0 0 0 0 0 0 1.2162 -0.7040 -0.0513 C 0 0 0 0 0 0 2.3689 0.0353 0.1020 O 0 0 0 0 0 0 2.3913 1.4071 0.1326 C 0 0 0 0 0 0 3.4569 2.0178 0.1995 O 0 0 0 0 0 0 -1.2908 1.9679 -0.3241 O 0 0 0 0 0 0 -1.3824 3.3311 -0.4678 C 0 0 0 0 0 0 -0.3180 4.1460 -0.2834 C 0 0 0 0 0 0 -0.4146 5.5586 -0.4732 C 0 0 0 0 0 0 -0.5288 6.6957 -0.6614 N 0 0 0 0 0 0 -2.6589 3.7303 -0.8144 N 0 0 0 0 0 0 0.9412 5.9734 6.2385 H 0 0 0 0 0 0 1.7692 4.4379 6.5989 H 0 0 0 0 0 0 2.4027 5.9581 7.2178 H 0 0 0 0 0 0 0.4016 4.2759 4.7009 H 0 0 0 0 0 0 -0.2717 3.4166 2.5188 H 0 0 0 0 0 0 3.3155 4.9809 0.7440 H 0 0 0 0 0 0 5.4971 5.1750 1.6147 H 0 0 0 0 0 0 4.7627 6.7401 1.1853 H 0 0 0 0 0 0 6.0933 6.6663 2.3335 H 0 0 0 0 0 0 -2.1715 -0.3843 -0.4530 H 0 0 0 0 0 0 -2.0058 -2.8632 -0.5028 H 0 0 0 0 0 0 0.2131 -3.9683 -0.2630 H 0 0 0 0 0 0 2.2647 -2.5915 0.0237 H 0 0 0 0 0 0 -2.9190 4.6987 -0.9564 H 0 0 0 0 0 0 -3.4059 3.0591 -0.9302 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC00972467 > 11_R_13_26_6_12 > 45.004 > 5.14527e-05 > 1 > 11_R_13_26_6_12 > 11_R_13_26_6_12 > ZINC00972467-625 $$$$ ZINC00978964 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.7439 1.8141 -0.0956 C 0 0 0 0 0 0 -2.4157 1.2470 0.4379 C 0 0 1 0 0 0 -2.2652 0.2624 -0.0077 H 0 0 0 0 0 0 -1.2763 2.1711 -0.0479 C 0 0 0 0 0 0 0.0912 1.7535 0.4847 C 0 0 0 0 0 0 0.0278 1.7650 2.0072 C 0 0 0 0 0 0 -1.0566 0.8044 2.5095 C 0 0 0 0 0 0 -2.3940 1.0798 1.9277 N 0 0 2 0 0 0 -3.7254 0.3084 2.7669 S 0 0 0 0 0 0 -3.3765 0.2538 4.1944 O 0 0 0 0 0 0 -4.9873 0.9363 2.3495 O 0 0 0 0 0 0 -3.6842 -1.3668 2.1269 C 0 0 0 0 0 0 -4.5630 -1.7477 1.0944 C 0 0 0 0 0 0 -4.5217 -3.0631 0.5882 C 0 0 0 0 0 0 -3.6093 -4.0056 1.1227 C 0 0 0 0 0 0 -2.7282 -3.6076 2.1541 C 0 0 0 0 0 0 -2.7706 -2.2939 2.6631 C 0 0 0 0 0 0 -3.5362 -5.4060 0.5833 C 0 0 0 0 0 0 -2.4576 -5.9928 0.5306 O 0 0 0 0 0 0 -4.7263 -5.9436 0.2663 N 0 0 0 0 0 0 -5.0249 -7.2194 -0.2846 C 0 0 0 0 0 0 -4.0657 -8.0463 -0.9193 C 0 0 0 0 0 0 -4.4432 -9.2921 -1.4565 C 0 0 0 0 0 0 -5.7815 -9.7202 -1.3720 C 0 0 0 0 0 0 -6.7415 -8.9004 -0.7530 C 0 0 0 0 0 0 -6.3658 -7.6551 -0.2147 C 0 0 0 0 0 0 -6.1586 -10.9233 -1.8885 O 0 0 0 0 0 0 -3.6579 2.1026 -1.1434 H 0 0 0 0 0 0 -4.5503 1.0850 -0.0532 H 0 0 0 0 0 0 -4.0525 2.6988 0.4630 H 0 0 0 0 0 0 -1.4827 3.1977 0.2600 H 0 0 0 0 0 0 -1.2466 2.1829 -1.1383 H 0 0 0 0 0 0 0.3556 0.7602 0.1202 H 0 0 0 0 0 0 0.8611 2.4404 0.1322 H 0 0 0 0 0 0 0.9950 1.4823 2.4243 H 0 0 0 0 0 0 -0.1798 2.7741 2.3669 H 0 0 0 0 0 0 -0.7757 -0.2242 2.2826 H 0 0 0 0 0 0 -1.1027 0.8824 3.5962 H 0 0 0 0 0 0 -5.2619 -1.0267 0.6961 H 0 0 0 0 0 0 -5.1862 -3.3335 -0.2201 H 0 0 0 0 0 0 -2.0192 -4.3171 2.5594 H 0 0 0 0 0 0 -2.1090 -1.9895 3.4612 H 0 0 0 0 0 0 -5.5173 -5.3648 0.4950 H 0 0 0 0 0 0 -3.0329 -7.7461 -1.0129 H 0 0 0 0 0 0 -3.6945 -9.9075 -1.9329 H 0 0 0 0 0 0 -7.7688 -9.2291 -0.6905 H 0 0 0 0 0 0 -7.1212 -7.0444 0.2574 H 0 0 0 0 0 0 -5.4471 -11.4161 -2.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00978964 > 2_S_8_4_1_3 > 6.75375 > 7.53238e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC00978964-626 $$$$ ZINC00980184 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.9264 -0.4466 3.2872 C 0 0 0 0 0 0 -10.7279 -0.1787 2.0093 C 0 0 0 0 0 0 -9.8596 0.3957 0.9064 C 0 0 0 0 0 0 -9.2703 -0.4477 -0.0610 C 0 0 0 0 0 0 -8.4805 0.1153 -1.0853 C 0 0 0 0 0 0 -8.2862 1.5155 -1.1066 C 0 0 0 0 0 0 -8.8459 2.3037 -0.1502 N 0 3 0 0 0 0 -9.6296 1.7882 0.8321 C 0 0 0 0 0 0 -8.6197 3.7164 -0.1887 C 0 0 0 0 0 0 -7.3698 4.3035 -0.2153 C 0 0 0 0 0 0 -7.6454 6.0295 -0.3173 S 0 0 0 0 0 0 -9.4428 5.7615 -0.2919 C 0 0 0 0 0 0 -10.1921 6.7242 -0.3418 O 0 0 0 0 0 0 -9.7330 4.4683 -0.2162 N 0 5 0 0 0 0 -6.0819 3.6571 -0.1225 C 0 0 0 0 0 0 -4.9737 4.2993 -0.1322 N 0 0 0 0 0 0 -3.8319 3.5776 -0.0299 N 0 0 0 0 0 0 -2.6005 4.1059 0.0157 C 0 0 0 0 0 0 -2.3602 5.3113 0.0241 O 0 0 0 0 0 0 -1.4981 3.0957 0.1503 C 0 0 0 0 0 0 -1.5743 1.8304 -0.4742 C 0 0 0 0 0 0 -0.4978 0.9413 -0.3170 C 0 0 0 0 0 0 0.5977 1.2295 0.4073 N 0 0 0 0 0 0 0.6774 2.4418 0.9880 C 0 0 0 0 0 0 -0.3392 3.4028 0.8880 C 0 0 0 0 0 0 -10.5674 -0.8616 4.0659 H 0 0 0 0 0 0 -9.1209 -1.1596 3.1084 H 0 0 0 0 0 0 -9.4846 0.4698 3.6797 H 0 0 0 0 0 0 -11.5457 0.5122 2.2224 H 0 0 0 0 0 0 -11.1948 -1.1026 1.6636 H 0 0 0 0 0 0 -9.4359 -1.5177 -0.0277 H 0 0 0 0 0 0 -8.0468 -0.5162 -1.8505 H 0 0 0 0 0 0 -7.7237 2.0359 -1.8689 H 0 0 0 0 0 0 -10.0458 2.5117 1.5204 H 0 0 0 0 0 0 -6.1026 2.5709 -0.0345 H 0 0 0 0 0 0 -3.9186 2.5780 0.0353 H 0 0 0 0 0 0 -2.4119 1.5464 -1.0920 H 0 0 0 0 0 0 -0.5185 -0.0308 -0.7871 H 0 0 0 0 0 0 1.5761 2.6493 1.5500 H 0 0 0 0 0 0 -0.2321 4.3682 1.3639 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 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 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 7 1 14 -1 M END > ZINC00980184 > 2.64357 > 0.000114193 > 1 > ZINC00980184-627 $$$$ ZINC00989378 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3859 8.0093 -2.2540 C 0 0 0 0 0 0 0.8924 7.1250 -1.1182 C 0 0 0 0 0 0 -0.0446 6.1386 -1.1715 C 0 0 0 0 0 0 -0.4229 5.3207 0.0819 C 0 0 2 0 0 0 -0.2433 3.8225 -0.0873 C 0 0 0 0 0 0 0.9366 3.1229 -0.4025 C 0 0 0 0 0 0 0.8684 1.7155 -0.5029 C 0 0 0 0 0 0 -0.3557 1.0353 -0.2921 C 0 0 0 0 0 0 -1.5320 1.7509 0.0234 C 0 0 0 0 0 0 -1.4420 3.1514 0.1217 C 0 0 0 0 0 0 -2.4508 4.0821 0.4117 N 0 0 0 0 0 0 -1.9383 5.3286 0.3957 C 0 0 0 0 0 0 -2.5629 6.3695 0.6017 O 0 0 0 0 0 0 -3.8472 3.7277 0.6540 C 0 0 0 0 0 0 -4.5777 3.4596 -0.6474 C 0 0 0 0 0 0 -5.2796 2.3465 -0.9090 C 0 0 0 0 0 0 0.3805 5.7993 1.2844 C 0 0 0 0 0 0 1.2836 6.7986 1.2129 C 0 0 0 0 0 0 1.5721 7.4342 0.0357 O 0 0 0 0 0 0 2.0288 7.2984 2.2642 N 0 0 0 0 0 0 0.0774 5.1706 2.5317 C 0 0 0 0 0 0 -0.1564 4.6877 3.5583 N 0 0 0 0 0 0 -0.8644 5.8840 -2.4011 C 0 0 0 0 0 0 -1.3151 4.7804 -2.7101 O 0 0 0 0 0 0 -1.1018 6.9883 -3.1303 O 0 0 0 0 0 0 -1.9032 6.8968 -4.2956 C 0 0 0 0 0 0 0.6706 8.8067 -2.4570 H 0 0 0 0 0 0 2.3370 8.4742 -1.9928 H 0 0 0 0 0 0 1.5412 7.4319 -3.1657 H 0 0 0 0 0 0 1.8688 3.6447 -0.5658 H 0 0 0 0 0 0 1.7580 1.1522 -0.7456 H 0 0 0 0 0 0 -0.3918 -0.0411 -0.3766 H 0 0 0 0 0 0 -2.4685 1.2351 0.1771 H 0 0 0 0 0 0 -3.8983 2.8597 1.3120 H 0 0 0 0 0 0 -4.3555 4.5398 1.1767 H 0 0 0 0 0 0 -4.5163 4.2364 -1.3975 H 0 0 0 0 0 0 -5.3659 1.5503 -0.1839 H 0 0 0 0 0 0 -5.7794 2.2162 -1.8580 H 0 0 0 0 0 0 2.6460 8.0882 2.1311 H 0 0 0 0 0 0 1.9059 7.0007 3.2241 H 0 0 0 0 0 0 -2.9052 6.5421 -4.0505 H 0 0 0 0 0 0 -1.9933 7.8773 -4.7628 H 0 0 0 0 0 0 -1.4592 6.2127 -5.0200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 17 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 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 37 1 0 0 0 16 38 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 20 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC00989378 > 4_R_12_3_17_5 > 34.2845 > 8.83985e-05 > 1 > 4_R_12_3_17_5 > 4_R_12_3_17_5 > ZINC00989378-628 $$$$ ZINC00989407 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.4008 0.8387 -4.0069 C 0 0 0 0 0 0 0.4531 2.0988 -4.1683 C 0 0 0 0 0 0 0.5290 2.7527 -2.9151 O 0 0 0 0 0 0 1.3182 3.8315 -2.7606 C 0 0 0 0 0 0 1.9675 4.3161 -3.6933 O 0 0 0 0 0 0 1.3317 4.3661 -1.3567 C 0 0 0 0 0 0 1.6512 5.6774 -1.1180 C 0 0 0 0 0 0 1.7359 6.2037 0.1539 O 0 0 0 0 0 0 1.7038 5.3556 1.2062 C 0 0 0 0 0 0 1.3821 4.0469 1.0937 C 0 0 0 0 0 0 1.4997 3.5896 2.4455 C 0 0 0 0 0 0 1.8839 4.5602 3.2776 N 0 0 0 0 0 0 2.0074 5.6601 2.5020 N 0 0 0 0 0 0 2.2798 6.5646 2.8603 H 0 0 0 0 0 0 1.2496 2.2191 3.0048 C 0 0 0 0 0 0 0.9776 3.3901 -0.2029 C 0 0 2 0 0 0 1.5572 1.9899 -0.2944 C 0 0 0 0 0 0 2.9071 1.6139 -0.4185 C 0 0 0 0 0 0 3.2086 0.2351 -0.4789 C 0 0 0 0 0 0 2.1768 -0.7330 -0.4136 C 0 0 0 0 0 0 0.8259 -0.3394 -0.2860 C 0 0 0 0 0 0 0.5463 1.0387 -0.2285 C 0 0 0 0 0 0 -0.6950 1.6867 -0.1070 N 0 0 0 0 0 0 -0.5205 3.0251 -0.0962 C 0 0 0 0 0 0 -1.4182 3.8668 -0.0256 O 0 0 0 0 0 0 -1.9746 0.9902 -0.0025 C 0 0 0 0 0 0 -2.2075 0.4815 1.4072 C 0 0 0 0 0 0 -3.2701 0.8005 2.1613 C 0 0 0 0 0 0 1.9458 6.6423 -2.0677 N 0 0 0 0 0 0 -1.4056 1.0879 -3.6651 H 0 0 0 0 0 0 -0.4896 0.3058 -4.9534 H 0 0 0 0 0 0 0.0427 0.1587 -3.2790 H 0 0 0 0 0 0 0.0129 2.7678 -4.9090 H 0 0 0 0 0 0 1.4534 1.8331 -4.5137 H 0 0 0 0 0 0 0.2262 1.8997 2.8110 H 0 0 0 0 0 0 1.9213 1.4859 2.5590 H 0 0 0 0 0 0 1.4032 2.1926 4.0839 H 0 0 0 0 0 0 3.6886 2.3592 -0.4617 H 0 0 0 0 0 0 4.2371 -0.0830 -0.5736 H 0 0 0 0 0 0 2.4259 -1.7833 -0.4605 H 0 0 0 0 0 0 0.0392 -1.0779 -0.2356 H 0 0 0 0 0 0 -2.7908 1.6504 -0.3025 H 0 0 0 0 0 0 -1.9908 0.1503 -0.6970 H 0 0 0 0 0 0 -1.4554 -0.1831 1.8089 H 0 0 0 0 0 0 -3.3839 0.4054 3.1604 H 0 0 0 0 0 0 -4.0412 1.4633 1.7948 H 0 0 0 0 0 0 2.1049 6.3653 -3.0313 H 0 0 0 0 0 0 2.2931 7.5530 -1.8054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00989407 > 16_R_24_6_10_17 > 53.3894 > 8.83285e-05 > 1 > 16_R_24_6_10_17 > 16_R_24_6_10_17 > ZINC00989407-629 $$$$ ZINC00994145 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.9291 7.7309 1.6295 C 0 0 0 0 0 0 0.1055 6.5058 1.9679 C 0 0 0 0 0 0 0.7326 5.3417 2.4458 C 0 0 0 0 0 0 -0.0359 4.2077 2.7608 C 0 0 0 0 0 0 -1.4430 4.2143 2.6122 C 0 0 0 0 0 0 -2.0712 5.3878 2.1124 C 0 0 0 0 0 0 -1.2917 6.5224 1.7998 C 0 0 0 0 0 0 -3.5737 5.4716 1.8959 C 0 0 0 0 0 0 -2.2514 2.9517 2.9494 C 0 0 1 0 0 0 -3.2672 3.2882 3.1494 H 0 0 0 0 0 0 -2.3491 1.9596 1.7645 C 0 0 2 0 0 0 -2.8194 2.4648 0.9210 H 0 0 0 0 0 0 -3.2290 0.7680 2.1640 C 0 0 0 0 0 0 -3.9955 0.3047 1.3143 O 0 0 0 0 0 0 -3.1237 0.2838 3.4397 N 0 0 0 0 0 0 -2.3787 0.9594 4.4552 C 0 0 0 0 0 0 -1.9295 2.2253 4.2516 C 0 0 0 0 0 0 -1.1825 2.9247 5.2537 C 0 0 0 0 0 0 -0.5966 3.4361 6.1125 N 0 0 0 0 0 0 -2.0997 0.2775 5.6393 N 0 0 0 0 0 0 -3.8279 -0.9099 3.8013 C 0 0 0 0 0 0 -3.5505 -2.1338 3.1481 C 0 0 0 0 0 0 -4.2361 -3.3076 3.5164 C 0 0 0 0 0 0 -5.2025 -3.2689 4.5396 C 0 0 0 0 0 0 -5.4850 -2.0553 5.1949 C 0 0 0 0 0 0 -4.8012 -0.8802 4.8277 C 0 0 0 0 0 0 -1.0151 1.3672 1.2786 C 0 0 0 0 0 0 -0.1272 1.0182 2.0565 O 0 0 0 0 0 0 -0.8271 1.2050 -0.2243 C 0 0 0 0 0 0 1.2147 7.7135 0.5777 H 0 0 0 0 0 0 0.3636 8.6437 1.8185 H 0 0 0 0 0 0 1.8371 7.7685 2.2322 H 0 0 0 0 0 0 1.8050 5.3110 2.5752 H 0 0 0 0 0 0 0.4769 3.3269 3.1207 H 0 0 0 0 0 0 -1.7674 7.4178 1.4259 H 0 0 0 0 0 0 -4.0981 5.4572 2.8517 H 0 0 0 0 0 0 -3.8500 6.3935 1.3833 H 0 0 0 0 0 0 -3.9288 4.6419 1.2850 H 0 0 0 0 0 0 -1.4730 0.6301 6.3540 H 0 0 0 0 0 0 -2.3826 -0.6894 5.7577 H 0 0 0 0 0 0 -2.8119 -2.1758 2.3601 H 0 0 0 0 0 0 -4.0219 -4.2381 3.0106 H 0 0 0 0 0 0 -5.7295 -4.1699 4.8192 H 0 0 0 0 0 0 -6.2288 -2.0251 5.9781 H 0 0 0 0 0 0 -5.0240 0.0474 5.3358 H 0 0 0 0 0 0 -1.6855 0.6953 -0.6622 H 0 0 0 0 0 0 0.0681 0.6191 -0.4323 H 0 0 0 0 0 0 -0.7195 2.1815 -0.6960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 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 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00994145 > 9_R_17_5_11_10 > 11_S_13_27_9_12 > 77.0611 > 7.93162e-05 > 1 > 9_R_17_5_11_10 > 11_S_13_27_9_12 > 9_R_17_5_11_10 > 11_S_13_27_9_12 > ZINC00994145-630 $$$$ ZINC00998370 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4680 -0.1847 -3.0023 C 0 0 0 0 0 0 -2.2612 0.9510 -2.3396 C 0 0 0 0 0 0 -2.9256 0.5236 -1.0535 C 0 0 0 0 0 0 -4.1520 -0.0975 -1.0539 C 0 0 0 0 0 0 -4.7068 -0.4285 0.5572 S 0 0 0 0 0 0 -3.2783 0.2846 1.2711 C 0 0 0 0 0 0 -2.4102 0.7180 0.2836 C 0 0 0 0 0 0 -1.0940 1.3555 0.6318 C 0 0 0 0 0 0 -0.9160 2.0261 1.6460 O 0 0 0 0 0 0 -0.0760 1.0625 -0.1657 N 0 0 0 0 0 0 -3.0847 0.4198 2.6124 N 0 0 0 0 0 0 -3.6636 -0.2163 3.6531 C 0 0 0 0 0 0 -4.5036 -1.0981 3.4863 O 0 0 0 0 0 0 -3.1855 0.2490 4.9692 C 0 0 0 0 0 0 -1.9808 0.8710 5.0655 C 0 0 0 0 0 0 -1.4310 1.3303 6.3321 C 0 0 0 0 0 0 -0.1936 1.9999 6.4188 C 0 0 0 0 0 0 0.2859 2.4222 7.6743 C 0 0 0 0 0 0 -0.4719 2.1756 8.8363 C 0 0 0 0 0 0 -1.7095 1.5083 8.7420 C 0 0 0 0 0 0 -2.1920 1.0848 7.4876 C 0 0 0 0 0 0 -3.4032 0.4405 7.4109 O 0 0 0 0 0 0 -3.9704 0.0111 6.2339 C 0 0 0 0 0 0 -5.0770 -0.5241 6.2659 O 0 0 0 0 0 0 -5.0065 -0.4741 -2.2214 C 0 0 0 0 0 0 -0.6871 -0.5768 -2.3525 H 0 0 0 0 0 0 -2.1207 -1.0182 -3.2626 H 0 0 0 0 0 0 -0.9952 0.1589 -3.9228 H 0 0 0 0 0 0 -3.0133 1.3070 -3.0446 H 0 0 0 0 0 0 -1.6167 1.8154 -2.1808 H 0 0 0 0 0 0 -0.2334 0.4608 -0.9575 H 0 0 0 0 0 0 0.8335 1.4325 0.0563 H 0 0 0 0 0 0 -2.3810 1.1032 2.8560 H 0 0 0 0 0 0 -1.3424 1.0381 4.2110 H 0 0 0 0 0 0 0.3888 2.1923 5.5291 H 0 0 0 0 0 0 1.2341 2.9358 7.7463 H 0 0 0 0 0 0 -0.1061 2.4991 9.8003 H 0 0 0 0 0 0 -2.2924 1.3207 9.6322 H 0 0 0 0 0 0 -4.4857 -1.1661 -2.8822 H 0 0 0 0 0 0 -5.9260 -0.9609 -1.8944 H 0 0 0 0 0 0 -5.2878 0.4061 -2.7993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 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 1 0 0 0 23 24 2 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC00998370 > 10.3928 > 5.1954e-05 > 1 > ZINC00998370-631 $$$$ ZINC00999033 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.9545 -1.4027 -1.1232 C 0 0 0 0 0 0 0.4532 0.0292 -0.9081 C 0 0 0 0 0 0 -0.8718 0.0174 -0.2892 N 0 0 1 0 0 0 -1.5886 1.4970 0.2012 S 0 0 0 0 0 0 -2.8604 1.1507 0.8488 O 0 0 0 0 0 0 -0.5572 2.2738 0.9037 O 0 0 0 0 0 0 -1.9553 2.2891 -1.3630 C 0 0 0 0 0 0 -1.1366 3.3340 -1.8309 C 0 0 0 0 0 0 -1.4230 3.9450 -3.0681 C 0 0 0 0 0 0 -2.5188 3.5073 -3.8452 C 0 0 0 0 0 0 -3.3442 2.4638 -3.3560 C 0 0 0 0 0 0 -3.0600 1.8543 -2.1178 C 0 0 0 0 0 0 -2.7599 4.1780 -5.0736 N 0 0 0 0 0 0 -3.4291 3.7437 -6.1547 C 0 0 0 0 0 0 -3.9102 2.6193 -6.2768 O 0 0 0 0 0 0 -3.4980 4.7454 -7.2772 C 0 0 0 0 0 0 -3.9105 6.0628 -6.9703 C 0 0 0 0 0 0 -4.0252 7.0356 -7.9756 C 0 0 0 0 0 0 -3.7497 6.6916 -9.3081 C 0 0 0 0 0 0 -3.3558 5.3811 -9.6541 C 0 0 0 0 0 0 -3.2010 4.3985 -8.6309 C 0 0 0 0 0 0 -2.6967 2.9969 -8.9868 C 0 0 0 0 0 0 -3.1220 5.0889 -11.0827 N 0 3 0 0 0 0 -2.4741 5.9071 -11.7276 O 0 0 0 0 0 0 -3.6126 4.0715 -11.5610 O 0 5 0 0 0 0 0.2973 -1.9630 -1.7888 H 0 0 0 0 0 0 1.9504 -1.4010 -1.5675 H 0 0 0 0 0 0 1.0182 -1.9435 -0.1779 H 0 0 0 0 0 0 0.4091 0.5654 -1.8569 H 0 0 0 0 0 0 1.1436 0.5746 -0.2618 H 0 0 0 0 0 0 -1.5548 -0.5927 -0.7331 H 0 0 0 0 0 0 -0.2957 3.6610 -1.2361 H 0 0 0 0 0 0 -0.7868 4.7468 -3.4144 H 0 0 0 0 0 0 -4.2069 2.1213 -3.9095 H 0 0 0 0 0 0 -3.6886 1.0620 -1.7377 H 0 0 0 0 0 0 -2.3296 5.0816 -5.1864 H 0 0 0 0 0 0 -4.1632 6.3342 -5.9543 H 0 0 0 0 0 0 -4.3431 8.0391 -7.7299 H 0 0 0 0 0 0 -3.8559 7.4359 -10.0847 H 0 0 0 0 0 0 -3.5398 2.3348 -9.1882 H 0 0 0 0 0 0 -2.0492 3.0015 -9.8632 H 0 0 0 0 0 0 -2.1005 2.5544 -8.1894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00999033 > 20.5212 > 7.90893e-05 > 1 > 3_S_4_2_31 > 3_S_4_2_31 > ZINC00999033-632 $$$$ ZINC01000015 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.1250 -10.3189 -1.9061 C 0 0 0 0 0 0 2.0798 -9.6229 -0.5399 C 0 0 0 0 0 0 2.8909 -8.4218 -0.5243 N 0 0 0 0 0 0 2.4868 -7.1060 -0.4709 C 0 0 0 0 0 0 3.6128 -6.3280 -0.4755 C 0 0 0 0 0 0 4.6736 -7.2803 -0.5324 C 0 0 0 0 0 0 4.2333 -8.5280 -0.5586 N 0 0 0 0 0 0 6.1514 -7.0246 -0.5629 C 0 0 0 0 0 0 3.7235 -4.8962 -0.4330 C 0 0 0 0 0 0 2.6856 -4.0386 -0.3689 C 0 0 0 0 0 0 2.9121 -2.6024 -0.3326 C 0 0 0 0 0 0 4.0176 -2.0651 -0.3724 O 0 0 0 0 0 0 1.7504 -1.9345 -0.2273 N 0 0 0 0 0 0 1.5295 -0.5312 -0.1770 C 0 0 0 0 0 0 2.4227 0.4184 -0.7278 C 0 0 0 0 0 0 2.1244 1.7937 -0.6669 C 0 0 0 0 0 0 0.9378 2.2451 -0.0529 C 0 0 0 0 0 0 0.0332 1.2957 0.4737 C 0 0 0 0 0 0 0.3276 -0.0808 0.4093 C 0 0 0 0 0 0 0.6342 3.7135 -0.0086 C 0 0 0 0 0 0 0.9862 4.4809 -0.8956 O 0 0 0 0 0 0 0.0208 4.1492 1.0838 N 0 0 0 0 0 0 3.1439 -10.6153 -2.1585 H 0 0 0 0 0 0 1.5072 -11.2167 -1.9082 H 0 0 0 0 0 0 1.7654 -9.6595 -2.6960 H 0 0 0 0 0 0 2.4427 -10.2940 0.2398 H 0 0 0 0 0 0 1.0539 -9.3595 -0.2816 H 0 0 0 0 0 0 1.4415 -6.8404 -0.4373 H 0 0 0 0 0 0 6.4697 -6.4819 0.3267 H 0 0 0 0 0 0 6.7196 -7.9542 -0.6059 H 0 0 0 0 0 0 6.4239 -6.4288 -1.4337 H 0 0 0 0 0 0 4.7211 -4.4763 -0.4551 H 0 0 0 0 0 0 1.6789 -4.4262 -0.3462 H 0 0 0 0 0 0 0.9314 -2.5074 -0.1190 H 0 0 0 0 0 0 3.3386 0.1140 -1.2131 H 0 0 0 0 0 0 2.8125 2.5091 -1.0958 H 0 0 0 0 0 0 -0.8993 1.6148 0.9152 H 0 0 0 0 0 0 -0.3804 -0.7868 0.8180 H 0 0 0 0 0 0 -0.1858 3.5081 1.8300 H 0 0 0 0 0 0 -0.1624 5.1364 1.1559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 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 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01000015 > -28.4014 > 0.000158982 > 1 > ZINC01000015-633 $$$$ ZINC01001471 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8246 2.1151 0.4539 C 0 0 0 0 0 0 -0.7662 3.5188 0.3500 C 0 0 0 0 0 0 0.4424 4.1651 0.0146 C 0 0 0 0 0 0 1.6035 3.3835 -0.1950 C 0 0 0 0 0 0 1.5440 1.9803 -0.0874 C 0 0 0 0 0 0 0.3295 1.3326 0.2218 C 0 0 0 0 0 0 0.2919 -0.1635 0.3427 C 0 0 0 0 0 0 1.2634 -0.7954 0.7512 O 0 0 0 0 0 0 -0.8373 -0.7424 -0.0855 N 0 0 0 0 0 0 -1.0953 -2.1770 -0.0947 C 0 0 0 0 0 0 -0.5824 -2.8091 -1.4046 C 0 0 0 0 0 0 -0.9121 -4.3090 -1.4721 C 0 0 0 0 0 0 -2.4175 -4.5603 -1.2918 C 0 0 0 0 0 0 -2.9288 -3.9362 0.0163 C 0 0 0 0 0 0 -2.6041 -2.4351 0.0829 C 0 0 0 0 0 0 0.4224 5.5828 -0.0602 N 0 0 0 0 0 0 1.3150 6.4455 -0.5727 C 0 0 0 0 0 0 2.3805 6.1336 -1.1066 O 0 0 0 0 0 0 0.8733 7.8867 -0.4437 C 0 0 0 0 0 0 1.6421 8.9321 -0.8804 N 0 0 0 0 0 0 0.8490 9.9432 -0.5556 C 0 0 0 0 0 0 -0.2914 9.5597 0.0201 N 0 0 0 0 0 0 -1.0410 10.1537 0.3490 H 0 0 0 0 0 0 -0.3062 8.2081 0.1071 N 0 0 0 0 0 0 -1.7590 1.6475 0.7277 H 0 0 0 0 0 0 -1.6614 4.0955 0.5327 H 0 0 0 0 0 0 2.5565 3.8341 -0.4294 H 0 0 0 0 0 0 2.4399 1.3950 -0.2434 H 0 0 0 0 0 0 -1.5451 -0.1323 -0.4594 H 0 0 0 0 0 0 -0.5703 -2.6389 0.7452 H 0 0 0 0 0 0 -1.0255 -2.3026 -2.2632 H 0 0 0 0 0 0 0.4969 -2.6705 -1.4881 H 0 0 0 0 0 0 -0.3567 -4.8383 -0.6963 H 0 0 0 0 0 0 -0.5763 -4.7206 -2.4246 H 0 0 0 0 0 0 -2.6187 -5.6324 -1.2967 H 0 0 0 0 0 0 -2.9639 -4.1413 -2.1382 H 0 0 0 0 0 0 -2.4738 -4.4463 0.8668 H 0 0 0 0 0 0 -4.0049 -4.0891 0.1060 H 0 0 0 0 0 0 -2.9428 -2.0318 1.0383 H 0 0 0 0 0 0 -3.1671 -1.9133 -0.6924 H 0 0 0 0 0 0 -0.3945 6.0678 0.2856 H 0 0 0 0 0 0 1.1055 10.9770 -0.7413 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 16 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 15 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC01001471 > 33.7559 > 7.70384e-05 > 1 > ZINC01001471-634 $$$$ ZINC01002240 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.2369 7.4586 0.6283 C 0 0 0 0 0 0 -3.9508 6.0059 0.3264 C 0 0 0 0 0 0 -2.6332 5.4069 0.2329 C 0 0 0 0 0 0 -2.6738 4.0365 0.0136 C 0 0 0 0 0 0 -4.3282 3.4968 -0.1588 S 0 0 0 0 0 0 -4.9608 5.0917 0.1189 C 0 0 0 0 0 0 -6.4363 5.2298 0.0474 C 0 0 0 0 0 0 -6.9701 6.2720 -0.3120 O 0 0 0 0 0 0 -7.1752 4.1989 0.4418 N 0 0 0 0 0 0 -1.6013 3.1985 -0.0815 N 0 0 0 0 0 0 -1.5436 1.8624 -0.2142 C 0 0 0 0 0 0 -2.5112 1.1221 -0.3818 O 0 0 0 0 0 0 -0.1478 1.3049 -0.2349 C 0 0 0 0 0 0 0.8864 1.8829 0.5386 C 0 0 0 0 0 0 2.1864 1.3393 0.5162 C 0 0 0 0 0 0 2.4755 0.1995 -0.2742 C 0 0 0 0 0 0 1.4387 -0.3811 -1.0299 C 0 0 0 0 0 0 0.1387 0.1602 -1.0084 C 0 0 0 0 0 0 3.7154 -0.3953 -0.3557 O 0 0 0 0 0 0 4.7769 0.1608 0.4057 C 0 0 0 0 0 0 -1.3473 6.1248 0.3576 C 0 0 0 0 0 0 -0.2673 5.5764 0.6005 O 0 0 0 0 0 0 -1.4309 7.4472 0.1379 O 0 0 0 0 0 0 -0.2629 8.2480 0.2017 C 0 0 0 0 0 0 -5.2549 7.6214 0.9804 H 0 0 0 0 0 0 -3.5909 7.8434 1.4168 H 0 0 0 0 0 0 -4.0997 8.0797 -0.2571 H 0 0 0 0 0 0 -6.7342 3.3445 0.7421 H 0 0 0 0 0 0 -8.1769 4.2956 0.4064 H 0 0 0 0 0 0 -0.6976 3.6436 0.0055 H 0 0 0 0 0 0 0.6948 2.7422 1.1653 H 0 0 0 0 0 0 2.9447 1.8135 1.1198 H 0 0 0 0 0 0 1.6438 -1.2552 -1.6308 H 0 0 0 0 0 0 -0.6441 -0.3058 -1.5908 H 0 0 0 0 0 0 5.6835 -0.4198 0.2359 H 0 0 0 0 0 0 4.9840 1.1897 0.1088 H 0 0 0 0 0 0 4.5603 0.1284 1.4744 H 0 0 0 0 0 0 -0.5154 9.2892 0.0020 H 0 0 0 0 0 0 0.1941 8.1914 1.1905 H 0 0 0 0 0 0 0.4698 7.9268 -0.5399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 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 19 20 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01002240 > 0.462688 > 4.16267e-05 > 1 > ZINC01002240-635 $$$$ ZINC01006661 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 9.1977 1.7558 -4.1092 C 0 0 0 0 0 0 9.4171 0.4085 -4.7993 C 0 0 0 0 0 0 8.2526 -0.3817 -4.6097 O 0 0 0 0 0 0 8.2245 -1.6524 -5.1520 C 0 0 0 0 0 0 9.2898 -2.2206 -5.8945 C 0 0 0 0 0 0 9.1798 -3.5229 -6.4169 C 0 0 0 0 0 0 8.0078 -4.2702 -6.2050 C 0 0 0 0 0 0 6.9435 -3.7176 -5.4695 C 0 0 0 0 0 0 7.0495 -2.4086 -4.9403 C 0 0 0 0 0 0 6.0353 -1.7627 -4.1869 N 0 0 0 0 0 0 4.8087 -2.1732 -3.8315 C 0 0 0 0 0 0 4.3551 -3.2999 -4.0211 O 0 0 0 0 0 0 4.0147 -1.1604 -3.0574 C 0 0 0 0 0 0 4.1336 0.2241 -3.3224 C 0 0 0 0 0 0 3.3658 1.1513 -2.5929 C 0 0 0 0 0 0 2.4714 0.7053 -1.6021 C 0 0 0 0 0 0 2.3304 -0.6750 -1.3368 C 0 0 0 0 0 0 3.1004 -1.5976 -2.0746 C 0 0 0 0 0 0 1.4813 -1.1500 -0.4059 N 0 0 0 0 0 0 0.5494 -0.3338 0.7889 S 0 0 0 0 0 0 -0.1380 -1.3975 1.5295 O 0 0 0 0 0 0 -0.1951 0.7265 0.0989 O 0 0 0 0 0 0 1.8094 0.4121 1.8675 C 0 0 0 0 0 0 8.3373 2.2755 -4.5310 H 0 0 0 0 0 0 9.0208 1.6237 -3.0416 H 0 0 0 0 0 0 10.0689 2.4004 -4.2269 H 0 0 0 0 0 0 10.2889 -0.0868 -4.3687 H 0 0 0 0 0 0 9.6022 0.5670 -5.8629 H 0 0 0 0 0 0 10.2041 -1.6786 -6.0792 H 0 0 0 0 0 0 9.9960 -3.9494 -6.9822 H 0 0 0 0 0 0 7.9217 -5.2698 -6.6062 H 0 0 0 0 0 0 6.0596 -4.3200 -5.3274 H 0 0 0 0 0 0 6.2859 -0.8325 -3.8898 H 0 0 0 0 0 0 4.7977 0.5870 -4.0943 H 0 0 0 0 0 0 3.4511 2.2080 -2.8014 H 0 0 0 0 0 0 1.8827 1.4392 -1.0725 H 0 0 0 0 0 0 3.0007 -2.6587 -1.8909 H 0 0 0 0 0 0 1.2872 -2.1385 -0.4461 H 0 0 0 0 0 0 2.4388 -0.3761 2.2736 H 0 0 0 0 0 0 2.4040 1.1197 1.2962 H 0 0 0 0 0 0 1.2973 0.9289 2.6765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01006661 > -58.2505 > 8.71757e-05 > 1 > ZINC01006661-636 $$$$ ZINC01009031 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.4860 8.2481 5.2774 C 0 0 0 0 0 0 -2.1777 6.9498 5.0310 C 0 0 0 0 0 0 -1.9327 5.7430 5.6340 C 0 0 0 0 0 0 -2.7781 4.6969 5.1593 C 0 0 0 0 0 0 -3.6614 5.1149 4.1976 C 0 0 0 0 0 0 -3.4632 6.8181 3.8578 S 0 0 0 0 0 0 -4.6418 4.3213 3.5001 C 0 0 0 0 0 0 -5.4146 4.8032 2.5923 N 0 0 0 0 0 0 -6.2244 3.8131 2.0370 N 0 0 2 0 0 0 -5.9832 3.3683 0.3906 S 0 0 0 0 0 0 -6.0921 4.5952 -0.4113 O 0 0 0 0 0 0 -6.8678 2.2230 0.1324 O 0 0 0 0 0 0 -4.2794 2.8077 0.3594 C 0 0 0 0 0 0 -3.9939 1.4300 0.4088 C 0 0 0 0 0 0 -2.6540 0.9933 0.4031 C 0 0 0 0 0 0 -1.5969 1.9296 0.3636 C 0 0 0 0 0 0 -1.8964 3.3131 0.2956 C 0 0 0 0 0 0 -3.2359 3.7497 0.2916 C 0 0 0 0 0 0 -0.2702 1.4226 0.3488 N 0 0 0 0 0 0 0.8571 2.0214 0.7690 C 0 0 0 0 0 0 0.9055 3.1359 1.2817 O 0 0 0 0 0 0 2.1397 1.2174 0.6071 C 0 0 0 0 0 0 -0.4137 8.1542 5.1047 H 0 0 0 0 0 0 -1.8636 9.0283 4.6158 H 0 0 0 0 0 0 -1.6366 8.5785 6.3052 H 0 0 0 0 0 0 -1.1799 5.5743 6.3906 H 0 0 0 0 0 0 -2.7042 3.6864 5.5334 H 0 0 0 0 0 0 -4.6863 3.2662 3.7790 H 0 0 0 0 0 0 -7.2061 4.0594 2.1547 H 0 0 0 0 0 0 -4.8050 0.7176 0.4521 H 0 0 0 0 0 0 -2.4490 -0.0666 0.4423 H 0 0 0 0 0 0 -1.1130 4.0554 0.2416 H 0 0 0 0 0 0 -3.4726 4.8036 0.2504 H 0 0 0 0 0 0 -0.1653 0.4716 0.0341 H 0 0 0 0 0 0 2.2965 0.9498 -0.4378 H 0 0 0 0 0 0 2.9977 1.8034 0.9385 H 0 0 0 0 0 0 2.0999 0.3070 1.2048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01009031 > 3.74034 > 0.000124492 > 1 > 9_R_10_8_29 > 9_R_10_8_29 > ZINC01009031-637 $$$$ ZINC01009042 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.2019 8.0701 4.7925 C 0 0 0 0 0 0 -1.3690 7.8266 5.7549 C 0 0 0 0 0 0 -2.1717 6.6196 5.3990 C 0 0 0 0 0 0 -2.1201 5.3765 5.9756 C 0 0 0 0 0 0 -3.0186 4.4432 5.3788 C 0 0 0 0 0 0 -3.7477 4.9822 4.3503 C 0 0 0 0 0 0 -3.3362 6.6623 4.0992 S 0 0 0 0 0 0 -4.7259 4.3197 3.5249 C 0 0 0 0 0 0 -5.3567 4.9136 2.5746 N 0 0 0 0 0 0 -6.1878 4.0293 1.8883 N 0 0 2 0 0 0 -5.8272 3.6581 0.2457 S 0 0 0 0 0 0 -5.7841 4.9312 -0.4875 O 0 0 0 0 0 0 -6.7562 2.5923 -0.1567 O 0 0 0 0 0 0 -4.1668 2.9838 0.3298 C 0 0 0 0 0 0 -3.9751 1.5892 0.3231 C 0 0 0 0 0 0 -2.6706 1.0628 0.4090 C 0 0 0 0 0 0 -1.5568 1.9252 0.5171 C 0 0 0 0 0 0 -1.7606 3.3276 0.5044 C 0 0 0 0 0 0 -3.0637 3.8544 0.4090 C 0 0 0 0 0 0 -0.2693 1.3295 0.5889 N 0 0 0 0 0 0 0.8533 1.8286 1.1335 C 0 0 0 0 0 0 0.9298 2.9124 1.7051 O 0 0 0 0 0 0 2.0897 0.9454 1.0395 C 0 0 0 0 0 0 0.3655 8.9547 5.0818 H 0 0 0 0 0 0 0.4831 7.2216 4.7834 H 0 0 0 0 0 0 -0.5574 8.2214 3.7728 H 0 0 0 0 0 0 -2.0190 8.7025 5.7642 H 0 0 0 0 0 0 -0.9859 7.7260 6.7710 H 0 0 0 0 0 0 -1.4696 5.1048 6.7943 H 0 0 0 0 0 0 -3.0908 3.4203 5.7180 H 0 0 0 0 0 0 -4.8971 3.2635 3.7439 H 0 0 0 0 0 0 -7.1533 4.3521 1.9324 H 0 0 0 0 0 0 -4.8303 0.9327 0.2535 H 0 0 0 0 0 0 -2.5378 -0.0093 0.4039 H 0 0 0 0 0 0 -0.9304 4.0167 0.5630 H 0 0 0 0 0 0 -3.2283 4.9227 0.4097 H 0 0 0 0 0 0 -0.1987 0.3893 0.2348 H 0 0 0 0 0 0 2.3204 0.7161 -0.0008 H 0 0 0 0 0 0 2.9516 1.4540 1.4728 H 0 0 0 0 0 0 1.9378 0.0133 1.5833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 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 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01009042 > -0.0114005 > 0.000125085 > 1 > 10_R_11_9_32 > 10_R_11_9_32 > ZINC01009042-638 $$$$ ZINC01013829 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0500 6.6864 -2.6333 C 0 0 0 0 0 0 1.8989 6.0137 -1.5409 C 0 0 0 0 0 0 3.3269 6.5790 -1.5482 C 0 0 0 0 0 0 1.2695 6.1439 -0.1314 C 0 0 0 0 0 0 -0.0551 5.4845 -0.0221 N 0 0 0 0 0 0 -0.1017 4.0484 0.1440 C 0 0 0 0 0 0 1.0769 3.2590 0.2293 C 0 0 0 0 0 0 1.0069 1.8650 0.4064 C 0 0 0 0 0 0 -0.2416 1.2304 0.5025 C 0 0 0 0 0 0 -1.4178 1.9938 0.4141 C 0 0 0 0 0 0 -1.3542 3.3947 0.2309 C 0 0 0 0 0 0 -2.5628 4.2165 0.1189 C 0 0 0 0 0 0 -2.4751 5.5646 -0.0065 C 0 0 0 0 0 0 -1.1774 6.2746 -0.0481 C 0 0 0 0 0 0 -1.0753 7.5061 -0.0708 O 0 0 0 0 0 0 -3.6494 6.4278 -0.1688 C 0 0 0 0 0 0 -3.8237 7.2279 -1.0877 O 0 0 0 0 0 0 -4.5482 6.2270 0.8154 N 0 0 0 0 0 0 -5.8150 6.8428 1.0407 C 0 0 0 0 0 0 -6.5911 7.3479 -0.0323 C 0 0 0 0 0 0 -7.8559 7.9171 0.1981 C 0 0 0 0 0 0 -8.3737 7.9748 1.5022 C 0 0 0 0 0 0 -7.6213 7.4663 2.5763 C 0 0 0 0 0 0 -6.3377 6.9063 2.3677 C 0 0 0 0 0 0 -5.5776 6.3648 3.5533 C 0 0 0 0 0 0 -4.8404 5.3869 3.4669 O 0 0 0 0 0 0 -5.6879 7.0464 4.6871 N 0 0 0 0 0 0 -3.7207 3.5245 0.0910 O 0 0 0 0 0 0 1.5352 6.6220 -3.6076 H 0 0 0 0 0 0 0.0728 6.2134 -2.7325 H 0 0 0 0 0 0 0.8841 7.7420 -2.4137 H 0 0 0 0 0 0 1.9717 4.9567 -1.7982 H 0 0 0 0 0 0 3.9562 6.0740 -0.8147 H 0 0 0 0 0 0 3.7972 6.4510 -2.5238 H 0 0 0 0 0 0 3.3335 7.6444 -1.3149 H 0 0 0 0 0 0 1.2377 7.2018 0.1338 H 0 0 0 0 0 0 1.9359 5.7417 0.6302 H 0 0 0 0 0 0 2.0633 3.6887 0.1593 H 0 0 0 0 0 0 1.9144 1.2820 0.4691 H 0 0 0 0 0 0 -0.2994 0.1603 0.6398 H 0 0 0 0 0 0 -2.3712 1.4907 0.4855 H 0 0 0 0 0 0 -4.2333 5.6375 1.5809 H 0 0 0 0 0 0 -6.2367 7.3014 -1.0515 H 0 0 0 0 0 0 -8.4316 8.2999 -0.6321 H 0 0 0 0 0 0 -9.3519 8.4004 1.6758 H 0 0 0 0 0 0 -8.0507 7.4977 3.5669 H 0 0 0 0 0 0 -6.2371 7.8895 4.7119 H 0 0 0 0 0 0 -5.1658 6.7269 5.4867 H 0 0 0 0 0 0 -4.4352 4.1266 -0.0601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01013829 > 49.438 > 8.25479e-05 > 1 > ZINC01013829-639 $$$$ ZINC01019119 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.0762 3.6497 0.1948 C 0 0 0 0 0 0 -1.2520 2.2552 0.2935 C 0 0 0 0 0 0 -0.1345 1.3985 0.2391 C 0 0 0 0 0 0 1.1604 1.9326 0.0849 C 0 0 0 0 0 0 1.3302 3.3237 -0.0162 C 0 0 0 0 0 0 0.2170 4.1867 0.0402 C 0 0 0 0 0 0 2.6905 3.8166 -0.1729 C 0 0 0 0 0 0 3.7722 2.9938 -0.2019 C 0 0 0 0 0 0 3.5434 1.5082 -0.0847 C 0 0 0 0 0 0 4.4445 0.6718 -0.0808 O 0 0 0 0 0 0 2.2408 1.0848 0.0393 O 0 0 0 0 0 0 5.1201 3.5639 -0.3932 C 0 0 0 0 0 0 6.0958 2.9346 -0.7969 O 0 0 0 0 0 0 5.2010 4.8769 -0.0906 N 0 0 0 0 0 0 6.2677 5.7230 -0.1134 C 0 0 0 0 0 0 6.2024 7.1024 -0.1833 C 0 0 0 0 0 0 7.4912 7.7501 -0.0628 C 0 0 0 0 0 0 8.5195 6.8327 0.0078 C 0 0 0 0 0 0 7.9282 5.1993 0.0071 S 0 0 0 0 0 0 9.9967 7.0536 0.1387 C 0 0 0 0 0 0 10.3648 8.2211 1.0615 C 0 0 0 0 0 0 10.2474 9.5948 0.3809 C 0 0 0 0 0 0 9.0336 9.7504 -0.5528 C 0 0 0 0 0 0 7.7091 9.2494 0.0454 C 0 0 0 0 0 0 4.8792 7.7944 -0.3274 C 0 0 0 0 0 0 3.8684 7.4490 0.2790 O 0 0 0 0 0 0 4.8184 8.7333 -1.2624 N 0 0 0 0 0 0 -1.9330 4.3070 0.2386 H 0 0 0 0 0 0 -2.2431 1.8414 0.4125 H 0 0 0 0 0 0 -0.2681 0.3292 0.3171 H 0 0 0 0 0 0 0.3487 5.2567 -0.0330 H 0 0 0 0 0 0 2.7688 4.8868 -0.2915 H 0 0 0 0 0 0 4.3350 5.3153 0.1887 H 0 0 0 0 0 0 10.4491 6.1471 0.5437 H 0 0 0 0 0 0 10.4453 7.1859 -0.8464 H 0 0 0 0 0 0 9.7500 8.1815 1.9621 H 0 0 0 0 0 0 11.3940 8.0998 1.4018 H 0 0 0 0 0 0 10.2201 10.3650 1.1528 H 0 0 0 0 0 0 11.1516 9.7878 -0.1980 H 0 0 0 0 0 0 8.9363 10.8122 -0.7824 H 0 0 0 0 0 0 9.2148 9.2622 -1.5115 H 0 0 0 0 0 0 7.6441 9.5553 1.0904 H 0 0 0 0 0 0 6.9187 9.8023 -0.4525 H 0 0 0 0 0 0 5.6368 8.9303 -1.8156 H 0 0 0 0 0 0 3.9364 9.1887 -1.4304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01019119 > 21.3976 > 8.43504e-05 > 1 > ZINC01019119-640 $$$$ ZINC01020411 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5262 8.4068 8.3214 C 0 0 0 0 0 0 1.3858 7.4998 7.1160 C 0 0 0 0 0 0 1.2733 6.1032 7.2962 C 0 0 0 0 0 0 1.1399 5.2601 6.1764 C 0 0 0 0 0 0 1.1207 5.8388 4.8980 C 0 0 0 0 0 0 1.2282 7.2313 4.6736 C 0 0 0 0 0 0 1.3612 8.0551 5.8154 C 0 0 0 0 0 0 1.1662 7.4156 3.2516 C 0 0 0 0 0 0 1.0278 6.1534 2.7040 C 0 0 0 0 0 0 0.9996 5.1903 3.6908 O 0 0 0 0 0 0 0.9125 5.6920 1.3009 C 0 0 0 0 0 0 0.9379 6.4739 0.3524 O 0 0 0 0 0 0 0.7802 4.3729 1.1463 N 0 0 0 0 0 0 0.6523 3.6968 -0.1327 C 0 0 0 0 0 0 0.8390 2.1946 -0.0013 C 0 0 0 0 0 0 -0.0646 1.3134 -0.6351 C 0 0 0 0 0 0 0.1036 -0.0809 -0.5147 C 0 0 0 0 0 0 1.1762 -0.5916 0.2403 C 0 0 0 0 0 0 2.0892 0.2777 0.8674 C 0 0 0 0 0 0 1.9193 1.6717 0.7461 C 0 0 0 0 0 0 1.3890 -2.3647 0.3696 S 0 0 0 0 0 0 2.7278 -2.6411 0.9062 O 0 0 0 0 0 0 0.1871 -2.9596 0.9668 O 0 0 0 0 0 0 1.4230 -2.8607 -1.2552 N 0 0 0 0 0 0 1.2375 8.7184 2.5100 C 0 0 0 0 0 0 0.5439 8.7341 8.6631 H 0 0 0 0 0 0 2.0205 7.8897 9.1445 H 0 0 0 0 0 0 2.1178 9.2902 8.0792 H 0 0 0 0 0 0 1.2882 5.6772 8.2902 H 0 0 0 0 0 0 1.0526 4.1909 6.2906 H 0 0 0 0 0 0 1.4435 9.1222 5.6781 H 0 0 0 0 0 0 0.7564 3.8262 1.9942 H 0 0 0 0 0 0 1.3974 4.0799 -0.8329 H 0 0 0 0 0 0 -0.3270 3.9251 -0.5569 H 0 0 0 0 0 0 -0.8920 1.7003 -1.2132 H 0 0 0 0 0 0 -0.5820 -0.7669 -0.9915 H 0 0 0 0 0 0 2.9127 -0.1292 1.4368 H 0 0 0 0 0 0 2.6253 2.3363 1.2242 H 0 0 0 0 0 0 2.3264 -2.6106 -1.6504 H 0 0 0 0 0 0 1.2900 -3.8693 -1.2781 H 0 0 0 0 0 0 0.3372 8.8841 1.9174 H 0 0 0 0 0 0 1.3444 9.5646 3.1887 H 0 0 0 0 0 0 2.0865 8.7362 1.8259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01020411 > -24.3176 > 0.00010217 > 1 > ZINC01020411-641 $$$$ ZINC01021169 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.5037 1.1082 2.9506 C 0 0 0 0 0 0 -2.5549 1.3430 1.8637 C 0 0 0 0 0 0 -3.2060 2.3874 1.9048 O 0 0 0 0 0 0 -2.7261 0.4120 0.8924 N 0 0 0 0 0 0 -3.6756 0.6846 -0.2069 C 0 0 0 0 0 0 -4.0650 -0.4894 -1.0040 N 0 0 0 0 0 0 -4.9570 -1.4162 -0.5770 C 0 0 0 0 0 0 -5.5647 -1.4541 0.4925 O 0 0 0 0 0 0 -5.0604 -2.4258 -1.6583 C 0 0 0 0 0 0 -5.8243 -3.6010 -1.7383 C 0 0 0 0 0 0 -5.6970 -4.3678 -2.9220 C 0 0 0 0 0 0 -4.8317 -3.9526 -3.9707 C 0 0 0 0 0 0 -4.0750 -2.7622 -3.8560 C 0 0 0 0 0 0 -4.2253 -2.0273 -2.6699 C 0 0 0 0 0 0 -3.5853 -0.7612 -2.2437 C 0 0 0 0 0 0 -2.7882 -0.1118 -2.9199 O 0 0 0 0 0 0 -4.7292 -4.6947 -5.0792 N 0 0 0 0 0 0 -1.9180 -0.7584 0.8403 C 0 0 0 0 0 0 -2.2755 -1.8884 1.6076 C 0 0 0 0 0 0 -1.5090 -3.0647 1.5276 C 0 0 0 0 0 0 -0.3857 -3.1119 0.6819 C 0 0 0 0 0 0 -0.0273 -1.9858 -0.0846 C 0 0 0 0 0 0 -0.7930 -0.7961 -0.0148 C 0 0 0 0 0 0 -0.5029 0.3442 -0.7310 O 0 0 0 0 0 0 0.4029 0.2370 -1.8187 C 0 0 0 0 0 0 -0.5158 0.9786 2.5083 H 0 0 0 0 0 0 -1.4601 1.9624 3.6263 H 0 0 0 0 0 0 -1.7477 0.2244 3.5391 H 0 0 0 0 0 0 -4.5892 1.1293 0.1945 H 0 0 0 0 0 0 -3.2347 1.4482 -0.8511 H 0 0 0 0 0 0 -6.4763 -3.9020 -0.9305 H 0 0 0 0 0 0 -6.2694 -5.2792 -3.0173 H 0 0 0 0 0 0 -3.4068 -2.4200 -4.6336 H 0 0 0 0 0 0 -4.1842 -4.3871 -5.8720 H 0 0 0 0 0 0 -5.3110 -5.5069 -5.2269 H 0 0 0 0 0 0 -3.1468 -1.8581 2.2477 H 0 0 0 0 0 0 -1.7844 -3.9308 2.1126 H 0 0 0 0 0 0 0.2051 -4.0146 0.6208 H 0 0 0 0 0 0 0.8443 -2.0569 -0.7170 H 0 0 0 0 0 0 1.4199 0.0500 -1.4723 H 0 0 0 0 0 0 0.1047 -0.5509 -2.5121 H 0 0 0 0 0 0 0.4098 1.1757 -2.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 30 1 0 0 0 6 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01021169 > 26.0685 > 0.000118608 > 1 > ZINC01021169-642 $$$$ ZINC01021233 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.5550 11.6274 2.5180 C 0 0 0 0 0 0 -2.8065 12.2494 1.1492 C 0 0 0 0 0 0 -3.0171 13.6446 1.1012 C 0 0 0 0 0 0 -3.2553 14.2948 -0.1189 C 0 0 0 0 0 0 -3.2847 13.5491 -1.3085 C 0 0 0 0 0 0 -3.0774 12.1566 -1.2850 C 0 0 0 0 0 0 -2.8336 11.4778 -0.0513 C 0 0 0 0 0 0 -2.6096 10.0071 0.0174 C 0 0 0 0 0 0 -2.6191 9.2393 -1.0139 N 0 0 0 0 0 0 -2.4013 7.9174 -0.8176 N 0 0 0 0 0 0 -2.3642 7.0041 -1.7994 C 0 0 0 0 0 0 -2.5320 7.2893 -2.9851 O 0 0 0 0 0 0 -2.1074 5.5511 -1.3737 C 0 0 1 0 0 0 -3.0471 5.0061 -1.4756 H 0 0 0 0 0 0 -1.0219 4.8811 -2.2392 C 0 0 0 0 0 0 -0.8718 3.5183 -1.8517 O 0 0 0 0 0 0 -0.8030 3.3137 -0.4933 C 0 0 0 0 0 0 -0.3275 2.0774 -0.0159 C 0 0 0 0 0 0 -0.2303 1.8405 1.3690 C 0 0 0 0 0 0 -0.6115 2.8419 2.2828 C 0 0 0 0 0 0 -1.0988 4.0766 1.8116 C 0 0 0 0 0 0 -1.2088 4.3150 0.4278 C 0 0 0 0 0 0 -1.7025 5.5255 -0.0006 O 0 0 0 0 0 0 -3.1238 11.5140 -2.4920 O 0 0 0 0 0 0 -3.4554 15.6439 -0.1348 O 0 0 0 0 0 0 -1.5770 11.1462 2.5508 H 0 0 0 0 0 0 -2.5733 12.3792 3.3078 H 0 0 0 0 0 0 -3.3220 10.8893 2.7548 H 0 0 0 0 0 0 -2.9976 14.2331 2.0075 H 0 0 0 0 0 0 -3.4667 14.0345 -2.2559 H 0 0 0 0 0 0 -2.4281 9.5626 0.9959 H 0 0 0 0 0 0 -2.2402 7.6033 0.1296 H 0 0 0 0 0 0 -0.0666 5.3987 -2.1383 H 0 0 0 0 0 0 -1.2930 4.9098 -3.2953 H 0 0 0 0 0 0 -0.0291 1.3125 -0.7179 H 0 0 0 0 0 0 0.1402 0.8913 1.7286 H 0 0 0 0 0 0 -0.5340 2.6615 3.3453 H 0 0 0 0 0 0 -1.3975 4.8398 2.5146 H 0 0 0 0 0 0 -2.9750 10.5766 -2.3988 H 0 0 0 0 0 0 -3.6077 15.9943 -0.9994 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 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 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01021233 > 13_R_23_11_15_14 > 37.1444 > 8.35589e-05 > 1 > 13_R_23_11_15_14 > 13_R_23_11_15_14 > ZINC01021233-643 $$$$ ZINC01021235 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8928 5.0228 2.4326 C 0 0 0 0 0 0 2.5716 5.9659 1.2789 C 0 0 0 0 0 0 2.9246 7.3238 1.4357 C 0 0 0 0 0 0 2.6635 8.2570 0.4212 C 0 0 0 0 0 0 2.0431 7.8358 -0.7662 C 0 0 0 0 0 0 1.6822 6.4866 -0.9449 C 0 0 0 0 0 0 1.9406 5.5225 0.0778 C 0 0 0 0 0 0 1.5750 4.0865 -0.0710 C 0 0 0 0 0 0 1.0066 3.6043 -1.1187 N 0 0 0 0 0 0 0.7252 2.2800 -1.1301 N 0 0 0 0 0 0 0.1186 1.6453 -2.1444 C 0 0 0 0 0 0 -0.2381 2.2180 -3.1740 O 0 0 0 0 0 0 -0.1098 0.1368 -1.9696 C 0 0 2 0 0 0 0.5948 -0.3817 -2.6216 H 0 0 0 0 0 0 -1.5510 -0.2729 -2.3323 C 0 0 0 0 0 0 -1.6909 -1.6864 -2.2217 O 0 0 0 0 0 0 -1.1572 -2.2265 -1.0749 C 0 0 0 0 0 0 -1.5245 -3.5345 -0.7054 C 0 0 0 0 0 0 -1.0079 -4.1120 0.4707 C 0 0 0 0 0 0 -0.1183 -3.3812 1.2816 C 0 0 0 0 0 0 0.2621 -2.0765 0.9114 C 0 0 0 0 0 0 -0.2425 -1.4981 -0.2695 C 0 0 0 0 0 0 0.1598 -0.2277 -0.6115 O 0 0 0 0 0 0 1.0827 6.1693 -2.1331 O 0 0 0 0 0 0 3.0157 9.5624 0.6006 O 0 0 0 0 0 0 3.5746 4.2350 2.1104 H 0 0 0 0 0 0 3.3730 5.5500 3.2577 H 0 0 0 0 0 0 1.9831 4.5667 2.8246 H 0 0 0 0 0 0 3.4026 7.6644 2.3433 H 0 0 0 0 0 0 1.8352 8.5416 -1.5567 H 0 0 0 0 0 0 1.8032 3.4125 0.7545 H 0 0 0 0 0 0 0.9747 1.7395 -0.3131 H 0 0 0 0 0 0 -2.2735 0.2197 -1.6796 H 0 0 0 0 0 0 -1.7925 0.0170 -3.3557 H 0 0 0 0 0 0 -2.2123 -4.0915 -1.3246 H 0 0 0 0 0 0 -1.2980 -5.1144 0.7512 H 0 0 0 0 0 0 0.2757 -3.8230 2.1856 H 0 0 0 0 0 0 0.9503 -1.5214 1.5311 H 0 0 0 0 0 0 0.8671 5.2416 -2.1830 H 0 0 0 0 0 0 2.8012 10.1172 -0.1341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 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 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01021235 > 13_S_23_11_15_14 > 37.1444 > 0.000107557 > 1 > 13_S_23_11_15_14 > 13_S_23_11_15_14 > ZINC01021235-644 $$$$ ZINC01026085 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3143 -5.5171 -3.5178 C 0 0 0 0 0 0 -0.9688 -4.8050 -3.7998 C 0 0 0 0 0 0 -1.7001 -4.5533 -4.9348 C 0 0 0 0 0 0 -2.8391 -3.8123 -4.5039 C 0 0 0 0 0 0 -2.7320 -3.6729 -3.1507 C 0 0 0 0 0 0 -1.5856 -4.2647 -2.7098 O 0 0 0 0 0 0 -3.7385 -2.8392 -1.9404 S 0 0 0 0 0 0 -4.5680 -3.8639 -1.2927 O 0 0 0 0 0 0 -4.3304 -1.6640 -2.5956 O 0 0 0 0 0 0 -2.6092 -2.2903 -0.7756 N 0 0 2 0 0 0 -1.6730 -1.2345 -1.1593 C 0 0 0 0 0 0 -0.8525 -0.7771 0.0536 C 0 0 0 0 0 0 0.1244 0.2981 -0.3092 C 0 0 0 0 0 0 1.4836 0.1569 -0.4347 C 0 0 0 0 0 0 2.0326 1.3794 -0.7857 N 0 0 0 0 0 0 3.0196 1.5290 -0.9336 H 0 0 0 0 0 0 1.0517 2.3428 -0.8961 C 0 0 0 0 0 0 -0.1728 1.6771 -0.5962 C 0 0 0 0 0 0 -1.3563 2.4508 -0.6394 C 0 0 0 0 0 0 -1.3207 3.8224 -0.9664 C 0 0 0 0 0 0 -0.0955 4.4527 -1.2577 C 0 0 0 0 0 0 1.0990 3.7092 -1.2226 C 0 0 0 0 0 0 -1.3058 -4.9968 -6.2918 C 0 0 0 0 0 0 -0.2756 -5.6298 -6.5259 O 0 0 0 0 0 0 -2.1993 -4.6251 -7.2201 O 0 0 0 0 0 0 -1.9718 -4.9725 -8.5742 C 0 0 0 0 0 0 0.5529 -5.4992 -2.4543 H 0 0 0 0 0 0 0.2536 -6.5596 -3.8311 H 0 0 0 0 0 0 1.1403 -5.0528 -4.0568 H 0 0 0 0 0 0 -3.6451 -3.4204 -5.1063 H 0 0 0 0 0 0 -2.1654 -3.0974 -0.3432 H 0 0 0 0 0 0 -2.2328 -0.3950 -1.5757 H 0 0 0 0 0 0 -1.0163 -1.6019 -1.9493 H 0 0 0 0 0 0 -0.3260 -1.6276 0.4880 H 0 0 0 0 0 0 -1.5252 -0.4109 0.8307 H 0 0 0 0 0 0 2.1038 -0.7193 -0.3009 H 0 0 0 0 0 0 -2.3018 1.9785 -0.4182 H 0 0 0 0 0 0 -2.2391 4.3928 -0.9937 H 0 0 0 0 0 0 -0.0743 5.5044 -1.5076 H 0 0 0 0 0 0 2.0403 4.1875 -1.4451 H 0 0 0 0 0 0 -1.0389 -4.5376 -8.9355 H 0 0 0 0 0 0 -1.9203 -6.0555 -8.6941 H 0 0 0 0 0 0 -2.7854 -4.5989 -9.1956 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01026085 > -10.9018 > 8.86896e-05 > 1 > 10_S_7_11_31 > 10_S_7_11_31 > ZINC01026085-645 $$$$ ZINC01034440 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.0117 0.8462 2.6248 C 0 0 0 0 0 0 -2.7896 0.5733 1.3675 C 0 0 0 0 0 0 -4.0695 0.0873 1.4169 C 0 0 0 0 0 0 -4.7684 -0.0805 -0.1596 S 0 0 0 0 0 0 -3.3121 0.5121 -0.9347 C 0 0 0 0 0 0 -2.3397 0.7880 0.0126 C 0 0 0 0 0 0 -0.9808 1.2961 -0.3767 C 0 0 0 0 0 0 -0.7837 2.0249 -1.3451 O 0 0 0 0 0 0 0.0367 0.8239 0.3320 N 0 0 0 0 0 0 -3.1852 0.6929 -2.2785 N 0 0 0 0 0 0 -3.9547 0.2459 -3.2832 C 0 0 0 0 0 0 -4.9294 -0.4939 -3.1486 O 0 0 0 0 0 0 -3.5268 0.6944 -4.6819 C 0 0 0 0 0 0 -4.3466 0.0457 -5.7065 N 0 0 0 0 0 0 -3.9929 -1.1069 -6.3208 C 0 0 0 0 0 0 -3.0054 -1.8110 -6.1095 O 0 0 0 0 0 0 -5.0166 -1.3533 -7.3661 C 0 0 0 0 0 0 -5.1508 -2.4139 -8.2773 C 0 0 0 0 0 0 -6.2493 -2.3559 -9.1695 C 0 0 0 0 0 0 -7.1615 -1.2667 -9.1319 C 0 0 0 0 0 0 -6.9950 -0.2121 -8.2013 C 0 0 0 0 0 0 -5.8973 -0.3022 -7.3296 C 0 0 0 0 0 0 -5.4392 0.6202 -6.2612 C 0 0 0 0 0 0 -5.9500 1.7070 -5.9914 O 0 0 0 0 0 0 -1.4523 1.7799 2.5565 H 0 0 0 0 0 0 -2.6698 0.9385 3.4895 H 0 0 0 0 0 0 -1.3076 0.0428 2.8407 H 0 0 0 0 0 0 -4.6648 -0.1699 2.2815 H 0 0 0 0 0 0 -0.1433 0.1635 1.0693 H 0 0 0 0 0 0 0.9691 1.1020 0.0737 H 0 0 0 0 0 0 -2.3820 1.2478 -2.5467 H 0 0 0 0 0 0 -3.6158 1.7800 -4.7487 H 0 0 0 0 0 0 -2.4721 0.4564 -4.8309 H 0 0 0 0 0 0 -4.4453 -3.2329 -8.2901 H 0 0 0 0 0 0 -6.3956 -3.1501 -9.8877 H 0 0 0 0 0 0 -7.9931 -1.2427 -9.8218 H 0 0 0 0 0 0 -7.6770 0.6256 -8.1568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC01034440 > -22.353 > 7.28572e-05 > 1 > ZINC01034440-646 $$$$ ZINC01049914 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.5777 -0.6153 -0.5784 C 0 0 0 0 0 0 1.7119 0.5605 0.2048 O 0 0 0 0 0 0 0.7077 1.5052 0.1556 C 0 0 0 0 0 0 -0.4666 1.3605 -0.6238 C 0 0 0 0 0 0 -1.4543 2.3627 -0.6257 C 0 0 0 0 0 0 -1.2910 3.5246 0.1611 C 0 0 0 0 0 0 -0.1128 3.6782 0.9209 C 0 0 0 0 0 0 0.8880 2.6752 0.9289 C 0 0 0 0 0 0 2.0535 2.7683 1.6610 O 0 0 0 0 0 0 2.3046 3.9626 2.3866 C 0 0 0 0 0 0 -2.3273 4.6127 0.1705 C 0 0 0 0 0 0 -1.9693 5.7851 0.2651 O 0 0 0 0 0 0 -3.5930 4.1439 0.1382 N 0 0 0 0 0 0 -4.8017 4.7725 0.1149 C 0 0 0 0 0 0 -5.1151 6.4208 0.1050 S 0 0 0 0 0 0 -5.7520 3.7968 0.1323 N 0 0 0 0 0 0 -7.1756 3.8926 0.1323 C 0 0 0 0 0 0 -7.8505 4.6712 -0.8382 C 0 0 0 0 0 0 -9.2553 4.7213 -0.8702 C 0 0 0 0 0 0 -10.0054 3.9698 0.0499 C 0 0 0 0 0 0 -9.3479 3.1652 0.9989 C 0 0 0 0 0 0 -7.9342 3.1144 1.0556 C 0 0 0 0 0 0 -7.2737 2.2081 2.0637 C 0 0 0 0 0 0 -6.2382 1.5956 1.8118 O 0 0 0 0 0 0 -7.8369 2.1539 3.2646 N 0 0 0 0 0 0 2.4538 -1.2464 -0.4298 H 0 0 0 0 0 0 0.7015 -1.1938 -0.2828 H 0 0 0 0 0 0 1.5175 -0.3813 -1.6421 H 0 0 0 0 0 0 -0.6298 0.4878 -1.2369 H 0 0 0 0 0 0 -2.3266 2.2320 -1.2499 H 0 0 0 0 0 0 0.0000 4.5837 1.4988 H 0 0 0 0 0 0 2.3329 4.8319 1.7281 H 0 0 0 0 0 0 1.5572 4.1208 3.1650 H 0 0 0 0 0 0 3.2763 3.8880 2.8744 H 0 0 0 0 0 0 -3.6168 3.1404 0.1336 H 0 0 0 0 0 0 -5.4411 2.8689 0.3906 H 0 0 0 0 0 0 -7.2931 5.2410 -1.5680 H 0 0 0 0 0 0 -9.7548 5.3316 -1.6089 H 0 0 0 0 0 0 -11.0853 3.9999 0.0169 H 0 0 0 0 0 0 -9.9441 2.5686 1.6736 H 0 0 0 0 0 0 -8.6410 2.7261 3.4638 H 0 0 0 0 0 0 -7.4042 1.5816 3.9713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01049914 > 6.45991 > 5.71344e-05 > 1 > ZINC01049914-647 $$$$ ZINC01050089 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.7932 -0.2116 -0.0320 C 0 0 0 0 0 0 3.4114 -0.6804 -0.0260 N 0 0 0 0 0 0 2.2990 0.1668 0.0320 C 0 0 0 0 0 0 2.2104 1.5690 0.0946 C 0 0 0 0 0 0 0.9111 2.1290 0.1458 C 0 0 0 0 0 0 -0.2358 1.2915 0.1342 C 0 0 0 0 0 0 -0.1217 -0.1164 0.0691 C 0 0 0 0 0 0 1.1801 -0.6417 0.0195 C 0 0 0 0 0 0 1.6352 -1.9639 -0.0460 N 0 0 0 0 0 0 2.9889 -1.9661 -0.0714 C 0 0 0 0 0 0 3.7088 -2.9610 -0.1215 O 0 0 0 0 0 0 0.7551 -3.1273 -0.0772 C 0 0 0 0 0 0 -1.8652 2.0269 0.2041 S 0 0 0 0 0 0 -1.7680 3.4289 -0.2265 O 0 0 0 0 0 0 -2.8289 1.1130 -0.4232 O 0 0 0 0 0 0 -2.2194 2.0322 1.8921 N 0 0 1 0 0 0 -1.3550 2.7455 2.7245 N 0 0 0 0 0 0 -1.6258 3.9904 3.1656 C 0 0 0 0 0 0 -2.6161 4.8064 2.5706 C 0 0 0 0 0 0 -2.8641 6.1011 3.0668 C 0 0 0 0 0 0 -2.1269 6.5918 4.1608 C 0 0 0 0 0 0 -1.1375 5.7864 4.7553 C 0 0 0 0 0 0 -0.8876 4.4924 4.2577 C 0 0 0 0 0 0 5.0085 0.3474 0.8786 H 0 0 0 0 0 0 5.4992 -1.0421 -0.0908 H 0 0 0 0 0 0 4.9694 0.4385 -0.8891 H 0 0 0 0 0 0 3.0926 2.1927 0.1020 H 0 0 0 0 0 0 0.7790 3.2008 0.1964 H 0 0 0 0 0 0 -0.9998 -0.7456 0.0581 H 0 0 0 0 0 0 0.0837 -3.0727 -0.9343 H 0 0 0 0 0 0 1.3211 -4.0575 -0.1538 H 0 0 0 0 0 0 0.1548 -3.1737 0.8315 H 0 0 0 0 0 0 -3.1981 2.2853 2.0299 H 0 0 0 0 0 0 -0.5775 2.2794 3.1708 H 0 0 0 0 0 0 -3.1846 4.4645 1.7188 H 0 0 0 0 0 0 -3.6178 6.7193 2.6011 H 0 0 0 0 0 0 -2.3175 7.5859 4.5397 H 0 0 0 0 0 0 -0.5687 6.1615 5.5936 H 0 0 0 0 0 0 -0.1252 3.8902 4.7292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01050089 > 42.1397 > 7.66903e-05 > 1 > 16_R_13_17_33 > 16_R_13_17_33 > ZINC01050089-648 $$$$ ZINC01050101 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.4769 3.8653 -4.9465 C 0 0 0 0 0 0 -2.2581 3.6837 -4.2403 O 0 0 0 0 0 0 -2.2529 2.8341 -3.1565 C 0 0 0 0 0 0 -3.3899 2.1368 -2.6830 C 0 0 0 0 0 0 -3.2968 1.2911 -1.5603 C 0 0 0 0 0 0 -2.0650 1.1178 -0.8798 C 0 0 0 0 0 0 -0.9319 1.8138 -1.3674 C 0 0 0 0 0 0 -1.0286 2.6623 -2.4870 C 0 0 0 0 0 0 0.6672 1.6796 -0.5544 S 0 0 0 0 0 0 1.0251 0.2651 -0.3777 O 0 0 0 0 0 0 1.6156 2.6332 -1.1506 O 0 0 0 0 0 0 0.3668 2.2621 1.0365 N 0 0 0 0 0 0 -0.4007 3.3099 1.3866 C 0 0 0 0 0 0 -0.2280 4.5448 0.7278 C 0 0 0 0 0 0 -1.0257 5.6518 1.0618 C 0 0 0 0 0 0 -2.0081 5.5390 2.0624 C 0 0 0 0 0 0 -2.1915 4.3086 2.7376 C 0 0 0 0 0 0 -1.3837 3.1866 2.4035 C 0 0 0 0 0 0 -1.5893 1.9624 3.0879 C 0 0 0 0 0 0 -2.5751 1.8533 4.0865 C 0 0 0 0 0 0 -3.3689 2.9657 4.4154 C 0 0 0 0 0 0 -3.1774 4.1868 3.7433 C 0 0 0 0 0 0 -2.7740 6.6295 2.3662 O 0 0 0 0 0 0 -1.9241 0.3172 0.2360 O 0 0 0 0 0 0 -3.0815 -0.2969 0.7837 C 0 0 0 0 0 0 -3.8380 2.9259 -5.3673 H 0 0 0 0 0 0 -4.2482 4.2961 -4.3066 H 0 0 0 0 0 0 -3.3132 4.5552 -5.7744 H 0 0 0 0 0 0 -4.3517 2.2356 -3.1629 H 0 0 0 0 0 0 -4.1948 0.7868 -1.2389 H 0 0 0 0 0 0 -0.1513 3.1879 -2.8339 H 0 0 0 0 0 0 0.3273 1.4866 1.6752 H 0 0 0 0 0 0 0.5270 4.6555 -0.0374 H 0 0 0 0 0 0 -0.8706 6.5846 0.5406 H 0 0 0 0 0 0 -1.0037 1.0861 2.8558 H 0 0 0 0 0 0 -2.7214 0.9148 4.6016 H 0 0 0 0 0 0 -4.1249 2.8857 5.1832 H 0 0 0 0 0 0 -3.7938 5.0350 4.0045 H 0 0 0 0 0 0 -2.5392 7.4057 1.8824 H 0 0 0 0 0 0 -3.5295 -1.0025 0.0830 H 0 0 0 0 0 0 -2.8016 -0.8545 1.6774 H 0 0 0 0 0 0 -3.8243 0.4452 1.0799 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 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 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01050101 > 2.05202 > 0.000121932 > 1 > ZINC01050101-649 $$$$ ZINC01053398 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.4617 1.2632 -1.3453 C 0 0 0 0 0 0 4.3634 0.8222 -0.4059 C 0 0 0 0 0 0 3.0018 1.3217 -0.4061 C 0 0 0 0 0 0 2.1893 0.6841 0.5216 C 0 0 0 0 0 0 3.1174 -0.4698 1.4516 S 0 0 0 0 0 0 4.5717 -0.1393 0.5588 C 0 0 0 0 0 0 5.7827 -0.8825 0.9855 C 0 0 0 0 0 0 6.9069 -0.4124 0.8598 O 0 0 0 0 0 0 5.6192 -2.1116 1.4621 N 0 0 0 0 0 0 0.8589 0.9062 0.7248 N 0 0 0 0 0 0 -0.0052 0.3569 1.5963 C 0 0 0 0 0 0 0.2794 -0.5033 2.4276 O 0 0 0 0 0 0 -1.4447 0.8712 1.5122 C 0 0 0 0 0 0 -1.5455 1.8371 0.4665 O 0 0 0 0 0 0 -2.7725 2.4091 0.2197 C 0 0 0 0 0 0 -3.9493 2.1270 0.9576 C 0 0 0 0 0 0 -5.1630 2.7639 0.6315 C 0 0 0 0 0 0 -5.2156 3.6860 -0.4306 C 0 0 0 0 0 0 -4.0512 3.9713 -1.1677 C 0 0 0 0 0 0 -2.8384 3.3345 -0.8411 C 0 0 0 0 0 0 2.4768 2.3906 -1.2813 C 0 0 0 0 0 0 1.2791 2.5704 -1.5208 O 0 0 0 0 0 0 3.4220 3.2068 -1.7777 O 0 0 0 0 0 0 3.0492 4.2905 -2.6118 C 0 0 0 0 0 0 6.2736 0.5397 -1.4095 H 0 0 0 0 0 0 5.0980 1.3850 -2.3651 H 0 0 0 0 0 0 5.8980 2.2094 -1.0247 H 0 0 0 0 0 0 4.6936 -2.4972 1.5586 H 0 0 0 0 0 0 6.4405 -2.6235 1.7396 H 0 0 0 0 0 0 0.4205 1.5851 0.1102 H 0 0 0 0 0 0 -2.1061 0.0248 1.3213 H 0 0 0 0 0 0 -1.7123 1.3132 2.4730 H 0 0 0 0 0 0 -3.9495 1.4268 1.7789 H 0 0 0 0 0 0 -6.0560 2.5439 1.1984 H 0 0 0 0 0 0 -6.1473 4.1736 -0.6796 H 0 0 0 0 0 0 -4.0865 4.6779 -1.9840 H 0 0 0 0 0 0 -1.9467 3.5555 -1.4102 H 0 0 0 0 0 0 2.3892 4.9792 -2.0825 H 0 0 0 0 0 0 3.9364 4.8411 -2.9239 H 0 0 0 0 0 0 2.5364 3.9344 -3.5062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 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 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01053398 > -1.31819 > 0.000106622 > 1 > ZINC01053398-650 $$$$ ZINC01054225 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1599 8.2196 -5.3249 C 0 0 0 0 0 0 -2.3453 8.2244 -6.7222 C 0 0 0 0 0 0 -3.5415 8.7331 -7.2633 C 0 0 0 0 0 0 -4.5473 9.2459 -6.4227 C 0 0 0 0 0 0 -4.3601 9.2406 -5.0255 C 0 0 0 0 0 0 -3.1683 8.7234 -4.4718 C 0 0 0 0 0 0 -2.9701 8.7158 -2.9657 C 0 0 0 0 0 0 -2.5119 7.4208 -2.4908 N 0 0 0 0 0 0 -2.0107 7.2016 -1.2705 C 0 0 0 0 0 0 -1.9156 8.0939 -0.4309 O 0 0 0 0 0 0 -1.6079 5.8182 -0.9402 C 0 0 0 0 0 0 -1.3095 5.2582 0.2754 C 0 0 0 0 0 0 -0.9415 3.8814 0.1905 C 0 0 0 0 0 0 -0.9624 3.4124 -1.0982 C 0 0 0 0 0 0 -1.4168 4.6533 -2.2342 S 0 0 0 0 0 0 -0.6339 2.0167 -1.5150 C 0 0 0 0 0 0 0.0971 1.2483 -0.3982 C 0 0 0 0 0 0 -0.5345 1.5124 0.9845 C 0 0 0 0 0 0 -0.5442 3.0125 1.3508 C 0 0 0 0 0 0 -3.7841 8.7635 -9.0370 S 0 0 0 0 0 0 -2.4972 8.5004 -9.6939 O 0 0 0 0 0 0 -4.9888 7.9977 -9.3795 O 0 0 0 0 0 0 -4.1413 10.3966 -9.3417 N 0 0 0 0 0 0 -1.2386 7.8341 -4.9109 H 0 0 0 0 0 0 -1.5785 7.8419 -7.3807 H 0 0 0 0 0 0 -5.4553 9.6358 -6.8602 H 0 0 0 0 0 0 -5.1366 9.6320 -4.3836 H 0 0 0 0 0 0 -3.8992 8.9725 -2.4541 H 0 0 0 0 0 0 -2.2426 9.4878 -2.7066 H 0 0 0 0 0 0 -2.5918 6.6373 -3.1195 H 0 0 0 0 0 0 -1.3418 5.7986 1.2105 H 0 0 0 0 0 0 -0.0298 2.0239 -2.4230 H 0 0 0 0 0 0 -1.5605 1.4987 -1.7647 H 0 0 0 0 0 0 0.1130 0.1813 -0.6225 H 0 0 0 0 0 0 1.1385 1.5717 -0.3683 H 0 0 0 0 0 0 -1.5628 1.1489 0.9650 H 0 0 0 0 0 0 -0.0232 0.9406 1.7594 H 0 0 0 0 0 0 0.4527 3.3017 1.6852 H 0 0 0 0 0 0 -1.2072 3.1795 2.2004 H 0 0 0 0 0 0 -3.2795 10.9334 -9.2762 H 0 0 0 0 0 0 -4.5331 10.4626 -10.2784 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 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 31 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01054225 > -22.0513 > 7.46305e-05 > 1 > ZINC01054225-651 $$$$ ZINC01054565 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 1.4660 0.4652 -7.6169 C 0 0 0 0 0 0 0.6735 0.6201 -8.7716 C 0 0 0 0 0 0 -0.6041 1.2069 -8.6760 C 0 0 0 0 0 0 -1.0923 1.6413 -7.4275 C 0 0 0 0 0 0 -0.2969 1.4873 -6.2794 C 0 0 0 0 0 0 0.9808 0.8986 -6.3673 C 0 0 0 0 0 0 -0.8544 1.9534 -5.0187 C 0 0 0 0 0 0 -2.0963 2.4967 -4.9203 C 0 0 0 0 0 0 -2.9170 2.6378 -6.1766 C 0 0 0 0 0 0 -4.0576 3.0964 -6.2047 O 0 0 0 0 0 0 -2.3425 2.2061 -7.3493 O 0 0 0 0 0 0 -2.5806 2.9758 -3.6117 C 0 0 0 0 0 0 -3.4678 3.8126 -3.4587 O 0 0 0 0 0 0 -1.9528 2.4033 -2.5626 N 0 0 0 0 0 0 -2.1265 2.5737 -1.2233 C 0 0 0 0 0 0 -1.2303 2.1585 -0.2447 C 0 0 0 0 0 0 -1.7296 2.4139 1.0746 C 0 0 0 0 0 0 -2.9304 3.0200 1.0881 C 0 0 0 0 0 0 -3.5614 3.3076 -0.4939 S 0 0 0 0 0 0 -3.4959 3.2864 2.4226 C 0 0 0 0 0 0 -2.4879 2.5612 3.3488 C 0 0 0 0 0 0 -1.2672 2.1586 2.4716 C 0 0 0 0 0 0 0.0750 1.4899 -0.5543 C 0 0 0 0 0 0 0.2970 0.8954 -1.6066 O 0 0 0 0 0 0 1.0345 1.6536 0.3472 N 0 0 0 0 0 0 2.4450 0.0134 -7.6897 H 0 0 0 0 0 0 1.0437 0.2880 -9.7310 H 0 0 0 0 0 0 -1.2134 1.3240 -9.5605 H 0 0 0 0 0 0 1.5899 0.7767 -5.4830 H 0 0 0 0 0 0 -0.1919 1.8605 -4.1711 H 0 0 0 0 0 0 -1.2211 1.7471 -2.7987 H 0 0 0 0 0 0 -3.5213 4.3592 2.6170 H 0 0 0 0 0 0 -4.5075 2.8902 2.5191 H 0 0 0 0 0 0 -2.2072 3.1610 4.2151 H 0 0 0 0 0 0 -2.9591 1.6534 3.7284 H 0 0 0 0 0 0 -0.9905 1.1151 2.6280 H 0 0 0 0 0 0 -0.4061 2.7809 2.7156 H 0 0 0 0 0 0 1.9386 1.2506 0.1634 H 0 0 0 0 0 0 0.8498 2.2031 1.1691 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 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 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 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01054565 > 29.8447 > 0.000106515 > 1 > ZINC01054565-652 $$$$ ZINC01055805 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0069 1.4101 -0.6397 C 0 0 0 0 0 0 -0.0117 0.0056 -0.5191 C 0 0 0 0 0 0 1.0606 -0.6434 0.1214 C 0 0 0 0 0 0 2.1433 0.0965 0.6344 C 0 0 0 0 0 0 2.1462 1.5009 0.5135 C 0 0 0 0 0 0 1.0703 2.1618 -0.1210 C 0 0 0 0 0 0 1.0744 3.6750 -0.2447 C 0 0 0 0 0 0 1.2546 4.3131 1.0482 N 0 0 0 0 0 0 1.6056 5.5911 1.2147 C 0 0 0 0 0 0 1.7896 6.3571 0.2719 O 0 0 0 0 0 0 1.6890 6.0131 2.6435 C 0 0 0 0 0 0 2.1574 5.1799 3.6333 C 0 0 0 0 0 0 2.1679 5.9534 5.1916 S 0 0 0 0 0 0 1.5423 7.4216 4.4986 C 0 0 0 0 0 0 1.3491 7.3146 3.1430 C 0 0 0 0 0 0 0.8495 8.4798 2.3264 C 0 0 0 0 0 0 0.2677 9.6144 3.1964 C 0 0 0 0 0 0 1.1261 9.8953 4.4452 C 0 0 0 0 0 0 1.2746 8.6388 5.3208 C 0 0 0 0 0 0 1.0505 -2.4291 0.2520 S 0 0 0 0 0 0 2.3937 -2.8806 0.6376 O 0 0 0 0 0 0 -0.1431 -2.8584 0.9910 O 0 0 0 0 0 0 0.8324 -2.9251 -1.3585 N 0 0 0 0 0 0 -0.8347 1.9041 -1.1287 H 0 0 0 0 0 0 -0.8300 -0.5830 -0.9088 H 0 0 0 0 0 0 2.9631 -0.4169 1.1163 H 0 0 0 0 0 0 2.9797 2.0686 0.9027 H 0 0 0 0 0 0 1.8785 3.9662 -0.9239 H 0 0 0 0 0 0 0.1427 4.0289 -0.6892 H 0 0 0 0 0 0 1.0471 3.7786 1.8757 H 0 0 0 0 0 0 2.5222 4.1681 3.5449 H 0 0 0 0 0 0 0.0971 8.1543 1.6073 H 0 0 0 0 0 0 1.6757 8.8752 1.7342 H 0 0 0 0 0 0 -0.7316 9.3269 3.5261 H 0 0 0 0 0 0 0.1446 10.5182 2.5991 H 0 0 0 0 0 0 0.7091 10.7160 5.0295 H 0 0 0 0 0 0 2.1150 10.2199 4.1185 H 0 0 0 0 0 0 0.3576 8.4818 5.8896 H 0 0 0 0 0 0 2.0706 8.7836 6.0520 H 0 0 0 0 0 0 1.7103 -2.7999 -1.8571 H 0 0 0 0 0 0 0.5629 -3.9063 -1.3509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 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 31 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 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 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01055805 > -28.3125 > 5.3263e-05 > 1 > ZINC01055805-653 $$$$ ZINC01055888 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.1917 2.8680 13.4256 C 0 0 0 0 0 0 -3.9093 3.2786 12.0205 C 0 0 0 0 0 0 -3.0389 2.6986 11.1327 C 0 0 0 0 0 0 -3.0181 3.3420 9.8592 C 0 0 0 0 0 0 -3.8567 4.4303 9.8100 C 0 0 0 0 0 0 -4.7117 4.6541 11.3106 S 0 0 0 0 0 0 -2.1492 2.9065 8.7329 C 0 0 0 0 0 0 -1.0708 2.3446 8.9019 O 0 0 0 0 0 0 -2.6769 3.1176 7.5228 N 0 0 0 0 0 0 -2.0256 2.7378 6.2762 C 0 0 0 0 0 0 -2.8861 3.1211 5.0639 C 0 0 0 0 0 0 -2.2276 2.7345 3.7534 C 0 0 0 0 0 0 -2.4676 1.4620 3.1896 C 0 0 0 0 0 0 -1.8517 1.1006 1.9746 C 0 0 0 0 0 0 -0.9938 2.0112 1.3297 C 0 0 0 0 0 0 -0.7510 3.2830 1.8832 C 0 0 0 0 0 0 -1.3677 3.6434 3.0983 C 0 0 0 0 0 0 -0.2352 1.5481 -0.2248 S 0 0 0 0 0 0 0.5806 0.3429 -0.0336 O 0 0 0 0 0 0 0.3152 2.7534 -0.8584 O 0 0 0 0 0 0 -1.5679 1.0884 -1.1737 N 0 0 0 0 0 0 -5.2498 2.6410 13.5567 H 0 0 0 0 0 0 -3.6205 1.9809 13.7000 H 0 0 0 0 0 0 -3.9285 3.6656 14.1206 H 0 0 0 0 0 0 -2.4177 1.8387 11.3418 H 0 0 0 0 0 0 -4.0123 5.1283 9.0018 H 0 0 0 0 0 0 -3.6007 3.5158 7.4935 H 0 0 0 0 0 0 -1.8393 1.6620 6.2810 H 0 0 0 0 0 0 -1.0506 3.2255 6.2162 H 0 0 0 0 0 0 -3.0756 4.1955 5.0603 H 0 0 0 0 0 0 -3.8615 2.6362 5.1253 H 0 0 0 0 0 0 -3.1201 0.7572 3.6854 H 0 0 0 0 0 0 -2.0242 0.1304 1.5310 H 0 0 0 0 0 0 -0.0914 3.9718 1.3750 H 0 0 0 0 0 0 -1.1741 4.6179 3.5240 H 0 0 0 0 0 0 -2.0557 1.9293 -1.4730 H 0 0 0 0 0 0 -1.2165 0.5731 -1.9777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC01055888 > -29.1319 > 0.000128514 > 1 > ZINC01055888-654 $$$$ ZINC01057166 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.0581 0.4413 0.3121 C 0 0 0 0 0 0 -0.9540 1.4768 0.2574 C 0 0 0 0 0 0 -1.2716 2.8525 0.2901 C 0 0 0 0 0 0 -0.2508 3.8278 0.2431 C 0 0 0 0 0 0 1.1096 3.4519 0.1638 C 0 0 0 0 0 0 2.3778 4.1204 0.1002 C 0 0 0 0 0 0 3.3377 3.1263 0.0383 C 0 0 0 0 0 0 2.7513 1.8773 0.0576 O 0 0 0 0 0 0 1.3902 2.0657 0.1349 C 0 0 0 0 0 0 0.3953 1.0759 0.1803 C 0 0 0 0 0 0 4.8171 3.1829 -0.0432 C 0 0 0 0 0 0 5.4099 4.2597 -0.0881 O 0 0 0 0 0 0 5.4116 1.9795 -0.0757 N 0 0 0 0 0 0 6.7881 1.6402 -0.1606 C 0 0 0 0 0 0 7.8382 2.5422 0.1471 C 0 0 0 0 0 0 9.1821 2.1276 0.0544 C 0 0 0 0 0 0 9.4799 0.8097 -0.3386 C 0 0 0 0 0 0 8.4475 -0.0969 -0.6389 C 0 0 0 0 0 0 7.1040 0.3175 -0.5441 C 0 0 0 0 0 0 11.1809 0.2681 -0.4770 S 0 0 0 0 0 0 12.0666 1.3988 -0.1717 O 0 0 0 0 0 0 11.3368 -1.0304 0.1902 O 0 0 0 0 0 0 11.3430 -0.0185 -2.1433 N 0 0 0 0 0 0 2.6118 5.6030 0.1016 C 0 0 0 0 0 0 -2.3329 0.2381 1.3474 H 0 0 0 0 0 0 -2.9452 0.7931 -0.2155 H 0 0 0 0 0 0 -1.7433 -0.4948 -0.1500 H 0 0 0 0 0 0 -2.3046 3.1676 0.3526 H 0 0 0 0 0 0 -0.5063 4.8759 0.2685 H 0 0 0 0 0 0 0.6721 0.0336 0.1572 H 0 0 0 0 0 0 4.7442 1.2221 -0.0833 H 0 0 0 0 0 0 7.6402 3.5553 0.4648 H 0 0 0 0 0 0 9.9830 2.8142 0.2880 H 0 0 0 0 0 0 8.6993 -1.1046 -0.9366 H 0 0 0 0 0 0 6.3210 -0.3903 -0.7754 H 0 0 0 0 0 0 11.4033 0.8778 -2.6208 H 0 0 0 0 0 0 12.1943 -0.5568 -2.2875 H 0 0 0 0 0 0 3.2295 5.9038 0.9485 H 0 0 0 0 0 0 3.1252 5.9218 -0.8062 H 0 0 0 0 0 0 1.6770 6.1601 0.1630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 9 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 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01057166 > -10.6153 > 6.10885e-05 > 1 > ZINC01057166-655 $$$$ ZINC01059584 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.9385 8.6628 6.8580 C 0 0 0 0 0 0 -6.2015 8.4148 8.0431 C 0 0 0 0 0 0 -5.9130 7.0924 8.4503 C 0 0 0 0 0 0 -6.3779 6.0470 7.6350 C 0 0 0 0 0 0 -7.0928 6.2817 6.4674 C 0 0 0 0 0 0 -7.3959 7.5919 6.0561 C 0 0 0 0 0 0 -7.4622 4.9786 5.7922 C 0 0 2 0 0 0 -6.8350 4.0039 6.8224 C 0 0 0 0 0 0 -6.9002 2.7807 6.7379 O 0 0 0 0 0 0 -6.2423 4.6715 7.8168 N 0 0 0 0 0 0 -6.8170 4.8779 4.3887 C 0 0 0 0 0 0 -6.9382 3.5159 3.6861 C 0 0 0 0 0 0 -7.9732 2.8579 3.8069 O 0 0 0 0 0 0 -5.7777 3.0494 2.8755 C 0 0 0 0 0 0 -5.6612 1.6754 2.5719 C 0 0 0 0 0 0 -4.5855 1.1991 1.7978 C 0 0 0 0 0 0 -3.6063 2.0875 1.3072 C 0 0 0 0 0 0 -3.7375 3.4694 1.5824 C 0 0 0 0 0 0 -4.8130 3.9449 2.3578 C 0 0 0 0 0 0 -2.5589 1.5345 0.5206 N 0 0 0 0 0 0 -1.3589 2.0549 0.2113 C 0 0 0 0 0 0 -0.9549 3.1496 0.6000 O 0 0 0 0 0 0 -0.5265 1.1621 -0.6510 C 0 0 0 0 0 0 0.3983 1.8228 -1.6538 C 0 0 0 0 0 0 0.9718 1.1678 -0.4221 C 0 0 0 0 0 0 -8.8667 4.8092 5.7449 O 0 0 0 0 0 0 -7.1593 9.6801 6.5674 H 0 0 0 0 0 0 -5.8635 9.2456 8.6457 H 0 0 0 0 0 0 -5.3597 6.8996 9.3580 H 0 0 0 0 0 0 -7.9707 7.7684 5.1585 H 0 0 0 0 0 0 -5.7964 4.2450 8.6121 H 0 0 0 0 0 0 -5.7581 5.1043 4.5049 H 0 0 0 0 0 0 -7.2316 5.6424 3.7332 H 0 0 0 0 0 0 -6.3988 0.9763 2.9426 H 0 0 0 0 0 0 -4.5209 0.1406 1.5920 H 0 0 0 0 0 0 -3.0293 4.1885 1.1981 H 0 0 0 0 0 0 -4.8841 5.0085 2.5299 H 0 0 0 0 0 0 -2.7164 0.5987 0.1851 H 0 0 0 0 0 0 -0.9707 0.2143 -0.9499 H 0 0 0 0 0 0 0.5305 1.3226 -2.6106 H 0 0 0 0 0 0 0.4201 2.9111 -1.6962 H 0 0 0 0 0 0 1.3727 1.8227 0.3506 H 0 0 0 0 0 0 1.4949 0.2213 -0.5397 H 0 0 0 0 0 0 -9.0148 3.9063 5.4837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01059584 > 7_S_26_8_5_11 > 22.1099 > 0.000119307 > 1 > 7_S_26_8_5_11 > 7_S_26_8_5_11 > ZINC01059584-656 $$$$ ZINC01059586 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.0091 2.6038 0.4224 C 0 0 0 0 0 0 0.8261 1.2492 0.7976 C 0 0 0 0 0 0 -0.4678 0.6825 0.8471 C 0 0 0 0 0 0 -1.5523 1.5130 0.5184 C 0 0 0 0 0 0 -1.3824 2.8439 0.1590 C 0 0 0 0 0 0 -0.0999 3.4174 0.0950 C 0 0 0 0 0 0 -2.7159 3.4948 -0.1398 C 0 0 1 0 0 0 -3.6274 2.2641 0.1026 C 0 0 0 0 0 0 -4.8450 2.2708 -0.0520 O 0 0 0 0 0 0 -2.9098 1.1997 0.4740 N 0 0 0 0 0 0 -2.9943 4.6611 0.8393 C 0 0 0 0 0 0 -4.3998 5.2806 0.7768 C 0 0 0 0 0 0 -4.9841 5.3610 -0.3048 O 0 0 0 0 0 0 -4.9908 5.7752 2.0531 C 0 0 0 0 0 0 -4.1925 6.1113 3.1716 C 0 0 0 0 0 0 -4.7868 6.5950 4.3539 C 0 0 0 0 0 0 -6.1857 6.7519 4.4446 C 0 0 0 0 0 0 -6.9831 6.4421 3.3178 C 0 0 0 0 0 0 -6.3880 5.9617 2.1352 C 0 0 0 0 0 0 -6.7096 7.2637 5.6632 N 0 0 0 0 0 0 -7.9579 7.1767 6.1536 C 0 0 0 0 0 0 -8.8814 6.5832 5.6000 O 0 0 0 0 0 0 -8.1294 7.8583 7.4726 C 0 0 0 0 0 0 -9.0763 7.2219 8.4703 C 0 0 0 0 0 0 -9.4755 8.4921 7.7616 C 0 0 0 0 0 0 -2.7902 3.9059 -1.4919 O 0 0 0 0 0 0 2.0067 3.0172 0.3780 H 0 0 0 0 0 0 1.6857 0.6409 1.0394 H 0 0 0 0 0 0 -0.6102 -0.3525 1.1223 H 0 0 0 0 0 0 0.0286 4.4465 -0.2077 H 0 0 0 0 0 0 -3.2883 0.2838 0.6515 H 0 0 0 0 0 0 -2.8416 4.2797 1.8480 H 0 0 0 0 0 0 -2.2627 5.4536 0.6882 H 0 0 0 0 0 0 -3.1172 6.0181 3.1391 H 0 0 0 0 0 0 -4.1539 6.8425 5.1937 H 0 0 0 0 0 0 -8.0552 6.5736 3.3329 H 0 0 0 0 0 0 -7.0166 5.7306 1.2857 H 0 0 0 0 0 0 -6.0449 7.7157 6.2684 H 0 0 0 0 0 0 -7.2563 8.3634 7.8818 H 0 0 0 0 0 0 -9.5912 6.3065 8.1809 H 0 0 0 0 0 0 -8.8043 7.2840 9.5217 H 0 0 0 0 0 0 -9.4750 9.4196 8.3299 H 0 0 0 0 0 0 -10.2543 8.4169 7.0037 H 0 0 0 0 0 0 -3.7034 4.1221 -1.6509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01059586 > 7_R_26_8_5_11 > 23.2404 > 7.52885e-05 > 1 > 7_R_26_8_5_11 > 7_R_26_8_5_11 > ZINC01059586-657 $$$$ ZINC01059884 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.4234 -4.1916 7.8515 C 0 0 0 0 0 0 -0.1210 -2.8227 7.6295 O 0 0 0 0 0 0 0.1406 -2.4071 6.3403 C 0 0 0 0 0 0 0.1385 -3.2753 5.2215 C 0 0 0 0 0 0 0.4133 -2.7869 3.9318 C 0 0 0 0 0 0 0.6910 -1.4161 3.7339 C 0 0 0 0 0 0 0.7030 -0.5527 4.8486 C 0 0 0 0 0 0 0.4265 -1.0356 6.1528 C 0 0 0 0 0 0 0.4189 -0.2363 7.2781 O 0 0 0 0 0 0 0.6883 1.1493 7.1306 C 0 0 0 0 0 0 0.9913 -0.8484 2.4656 N 0 0 0 0 0 0 0.8084 -1.3388 1.2296 C 0 0 0 0 0 0 0.3048 -2.4284 0.9632 O 0 0 0 0 0 0 1.2582 -0.4155 0.0937 C 0 0 1 0 0 0 2.1764 -0.8013 -0.3534 H 0 0 0 0 0 0 0.1987 -0.1872 -0.9638 C 0 0 0 0 0 0 0.5112 1.2140 -1.3725 C 0 0 0 0 0 0 1.2234 1.7958 -0.4962 N 0 0 0 0 0 0 1.4882 0.9082 0.5733 O 0 0 0 0 0 0 0.0789 1.8310 -2.6614 C 0 0 0 0 0 0 -0.9482 1.1931 -3.3983 C 0 0 0 0 0 0 -1.3966 1.7264 -4.6219 C 0 0 0 0 0 0 -0.8239 2.9076 -5.1249 C 0 0 0 0 0 0 0.1935 3.5555 -4.4018 C 0 0 0 0 0 0 0.6477 3.0318 -3.1754 C 0 0 0 0 0 0 1.6385 3.7196 -2.5317 O 0 0 0 0 0 0 0.4089 -4.8355 7.5644 H 0 0 0 0 0 0 -0.6102 -4.3496 8.9136 H 0 0 0 0 0 0 -1.3209 -4.4947 7.3108 H 0 0 0 0 0 0 -0.0699 -4.3285 5.3240 H 0 0 0 0 0 0 0.4109 -3.4886 3.1116 H 0 0 0 0 0 0 0.9236 0.4902 4.6852 H 0 0 0 0 0 0 0.6362 1.6301 8.1073 H 0 0 0 0 0 0 1.6892 1.3209 6.7325 H 0 0 0 0 0 0 -0.0475 1.6325 6.4864 H 0 0 0 0 0 0 1.3488 0.0981 2.4548 H 0 0 0 0 0 0 -0.8153 -0.2401 -0.5646 H 0 0 0 0 0 0 0.3010 -0.8852 -1.7946 H 0 0 0 0 0 0 -1.4123 0.2881 -3.0348 H 0 0 0 0 0 0 -2.1817 1.2299 -5.1747 H 0 0 0 0 0 0 -1.1647 3.3204 -6.0635 H 0 0 0 0 0 0 0.6304 4.4648 -4.7893 H 0 0 0 0 0 0 1.8365 3.3543 -1.6765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 M END > ZINC01059884 > 14_R_19_12_16_15 > 29.4234 > 8.90187e-05 > 1 > 14_R_19_12_16_15 > 14_R_19_12_16_15 > ZINC01059884-658 $$$$ ZINC01062292 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.3096 1.1588 0.5699 C 0 0 0 0 0 0 0.9689 1.7613 0.5322 C 0 0 0 0 0 0 1.1853 3.0335 0.2297 N 0 0 0 0 0 0 0.1161 3.7951 -0.0724 C 0 0 0 0 0 0 -0.0797 5.1098 -0.4221 C 0 0 0 0 0 0 -1.4785 5.2586 -0.5903 C 0 0 0 0 0 0 -2.1598 4.1589 -0.3616 N 0 0 0 0 0 0 -1.1898 3.2425 -0.0443 N 0 0 0 0 0 0 -1.4048 1.9374 0.2721 C 0 0 0 0 0 0 1.0073 6.0970 -0.6169 C 0 0 0 0 0 0 2.0835 5.7971 -1.1261 O 0 0 0 0 0 0 0.6770 7.3293 -0.1961 N 0 0 0 0 0 0 1.4127 8.4750 -0.1955 C 0 0 0 0 0 0 0.9092 9.7584 -0.0649 C 0 0 0 0 0 0 1.9379 10.7670 -0.0053 C 0 0 0 0 0 0 3.1956 10.2386 -0.1421 C 0 0 0 0 0 0 3.1610 8.5142 -0.3223 S 0 0 0 0 0 0 4.4804 11.0000 -0.1211 C 0 0 0 0 0 0 4.2527 12.5148 -0.2564 C 0 0 0 0 0 0 3.0501 12.9787 0.5861 C 0 0 0 0 0 0 1.7481 12.2539 0.1873 C 0 0 0 0 0 0 -0.5637 10.0244 0.0365 C 0 0 0 0 0 0 -1.3536 9.2578 0.5802 O 0 0 0 0 0 0 -1.0008 11.1042 -0.5990 N 0 0 0 0 0 0 -0.4235 0.1103 0.8271 H 0 0 0 0 0 0 1.8506 1.1708 0.7640 H 0 0 0 0 0 0 -2.0051 6.1573 -0.8823 H 0 0 0 0 0 0 -2.4321 1.5905 0.2694 H 0 0 0 0 0 0 -0.2569 7.4385 0.1736 H 0 0 0 0 0 0 4.9916 10.7932 0.8199 H 0 0 0 0 0 0 5.1420 10.6468 -0.9130 H 0 0 0 0 0 0 5.1575 13.0582 0.0184 H 0 0 0 0 0 0 4.0562 12.7528 -1.3026 H 0 0 0 0 0 0 3.2645 12.7700 1.6354 H 0 0 0 0 0 0 2.9188 14.0585 0.5097 H 0 0 0 0 0 0 0.9872 12.4518 0.9435 H 0 0 0 0 0 0 1.3836 12.6938 -0.7409 H 0 0 0 0 0 0 -0.3488 11.6700 -1.1155 H 0 0 0 0 0 0 -1.9897 11.2927 -0.5934 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 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 29 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 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 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01062292 > -18.7307 > 9.43731e-05 > 1 > ZINC01062292-659 $$$$ ZINC01062654 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.8637 12.0495 -1.1030 C 0 0 0 0 0 0 4.9194 12.4554 0.0467 C 0 0 0 0 0 0 4.1701 13.7380 -0.3544 C 0 0 0 0 0 0 5.7219 12.7293 1.3348 C 0 0 0 0 0 0 3.9083 11.4189 0.2760 N 0 0 0 0 0 0 4.0812 10.1411 0.6524 C 0 0 0 0 0 0 5.1763 9.6192 0.8481 O 0 0 0 0 0 0 2.8158 9.3441 0.7646 C 0 0 0 0 0 0 1.6469 9.9112 1.3217 C 0 0 0 0 0 0 0.4769 9.1389 1.4475 C 0 0 0 0 0 0 0.4669 7.7982 1.0192 C 0 0 0 0 0 0 1.6238 7.2192 0.4564 C 0 0 0 0 0 0 2.8020 7.9956 0.3488 C 0 0 0 0 0 0 1.5536 5.8552 0.0683 N 0 0 0 0 0 0 2.2674 5.2072 -0.8676 C 0 0 0 0 0 0 3.1816 5.6995 -1.5256 O 0 0 0 0 0 0 1.9161 3.7571 -1.0283 C 0 0 0 0 0 0 0.5778 3.3084 -0.9176 C 0 0 0 0 0 0 0.2715 1.9433 -1.0848 C 0 0 0 0 0 0 1.2955 1.0215 -1.3732 C 0 0 0 0 0 0 2.6244 1.4638 -1.5044 C 0 0 0 0 0 0 2.9328 2.8274 -1.3370 C 0 0 0 0 0 0 3.6065 0.5652 -1.7955 O 0 0 0 0 0 0 5.3114 11.8232 -2.0156 H 0 0 0 0 0 0 6.5695 12.8473 -1.3360 H 0 0 0 0 0 0 6.4543 11.1674 -0.8519 H 0 0 0 0 0 0 3.4868 14.0671 0.4297 H 0 0 0 0 0 0 4.8643 14.5583 -0.5424 H 0 0 0 0 0 0 3.5866 13.5949 -1.2650 H 0 0 0 0 0 0 6.3098 11.8624 1.6393 H 0 0 0 0 0 0 6.4222 13.5537 1.1965 H 0 0 0 0 0 0 5.0683 12.9904 2.1677 H 0 0 0 0 0 0 2.9514 11.6768 0.0979 H 0 0 0 0 0 0 1.6466 10.9324 1.6753 H 0 0 0 0 0 0 -0.4128 9.5729 1.8805 H 0 0 0 0 0 0 -0.4402 7.2213 1.1255 H 0 0 0 0 0 0 3.7151 7.5721 -0.0466 H 0 0 0 0 0 0 0.8353 5.3023 0.5044 H 0 0 0 0 0 0 -0.2256 4.0032 -0.7202 H 0 0 0 0 0 0 -0.7495 1.6006 -1.0004 H 0 0 0 0 0 0 1.0615 -0.0252 -1.5042 H 0 0 0 0 0 0 3.9510 3.1759 -1.4415 H 0 0 0 0 0 0 4.4578 0.9611 -1.9022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01062654 > -6.93358 > 9.0565e-05 > 1 > ZINC01062654-660 $$$$ ZINC01063549 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.3316 4.3940 8.5303 C 0 0 0 0 0 0 2.9541 3.7806 8.3823 C 0 0 0 0 0 0 2.2513 3.3335 9.5196 C 0 0 0 0 0 0 0.9699 2.7677 9.3810 C 0 0 0 0 0 0 0.3881 2.6482 8.1039 C 0 0 0 0 0 0 1.0832 3.0927 6.9607 C 0 0 0 0 0 0 2.3707 3.6629 7.1037 C 0 0 0 0 0 0 0.3999 2.9231 5.7315 N 0 0 0 0 0 0 0.7535 3.2495 4.4803 C 0 0 0 0 0 0 1.8520 3.6889 4.1481 O 0 0 0 0 0 0 -0.2795 2.9343 3.4360 C 0 0 0 0 0 0 -1.6652 3.0190 3.7204 C 0 0 0 0 0 0 -2.6195 2.7320 2.7227 C 0 0 0 0 0 0 -2.1979 2.3626 1.4305 C 0 0 0 0 0 0 -0.8219 2.2899 1.1402 C 0 0 0 0 0 0 0.1339 2.5853 2.1306 C 0 0 0 0 0 0 -0.2862 1.8145 -0.5049 S 0 0 0 0 0 0 1.0090 2.4510 -0.7835 O 0 0 0 0 0 0 -1.4207 1.9623 -1.4285 O 0 0 0 0 0 0 0.0082 0.1208 -0.3411 N 0 0 0 0 0 0 1.2018 -0.3748 0.3493 C 0 0 0 0 0 0 0.7173 -1.5810 1.1567 C 0 0 0 0 0 0 -0.4773 -2.0934 0.3560 C 0 0 0 0 0 0 -1.1071 -0.8175 -0.2057 C 0 0 0 0 0 0 -0.8586 2.1023 7.9608 O 0 0 0 0 0 0 4.2547 5.4793 8.5999 H 0 0 0 0 0 0 4.8321 4.0261 9.4263 H 0 0 0 0 0 0 4.9585 4.1497 7.6719 H 0 0 0 0 0 0 2.6917 3.4244 10.5022 H 0 0 0 0 0 0 0.4449 2.4312 10.2625 H 0 0 0 0 0 0 2.9270 4.0165 6.2490 H 0 0 0 0 0 0 -0.5088 2.5004 5.8488 H 0 0 0 0 0 0 -2.0105 3.3185 4.7002 H 0 0 0 0 0 0 -3.6748 2.8024 2.9454 H 0 0 0 0 0 0 -2.9192 2.1433 0.6562 H 0 0 0 0 0 0 1.1850 2.5437 1.8807 H 0 0 0 0 0 0 1.9415 -0.6644 -0.3982 H 0 0 0 0 0 0 1.6502 0.3926 0.9805 H 0 0 0 0 0 0 0.3890 -1.2552 2.1447 H 0 0 0 0 0 0 1.4928 -2.3356 1.2925 H 0 0 0 0 0 0 -1.1731 -2.6798 0.9568 H 0 0 0 0 0 0 -0.1292 -2.7227 -0.4645 H 0 0 0 0 0 0 -1.8416 -0.4109 0.4901 H 0 0 0 0 0 0 -1.5993 -0.9717 -1.1672 H 0 0 0 0 0 0 -1.2346 1.8321 8.7851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01063549 > -8.02007 > 9.1689e-05 > 1 > ZINC01063549-661 $$$$ ZINC01063649 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.3904 -2.8222 -3.4778 C 0 0 0 0 0 0 -0.4405 -2.3004 -2.5603 O 0 0 0 0 0 0 -0.1780 -3.0195 -1.4113 C 0 0 0 0 0 0 -0.7664 -4.2763 -1.1188 C 0 0 0 0 0 0 -0.4553 -4.9522 0.0766 C 0 0 0 0 0 0 0.4439 -4.3831 0.9956 C 0 0 0 0 0 0 1.0357 -3.1386 0.7151 C 0 0 0 0 0 0 0.7316 -2.4584 -0.4830 C 0 0 0 0 0 0 1.3807 -1.1102 -0.7698 C 0 0 0 0 0 0 0.4707 0.0272 -0.6858 N 0 0 0 0 0 0 -0.3604 0.3030 0.3255 C 0 0 0 0 0 0 -0.2710 -0.2019 1.4423 O 0 0 0 0 0 0 -1.3802 1.3654 0.0354 C 0 0 0 0 0 0 -2.0043 1.4487 -1.2299 C 0 0 0 0 0 0 -2.9723 2.4401 -1.4837 C 0 0 0 0 0 0 -3.3392 3.3585 -0.4743 C 0 0 0 0 0 0 -2.7231 3.2668 0.7915 C 0 0 0 0 0 0 -1.7583 2.2729 1.0468 C 0 0 0 0 0 0 -4.2597 4.3212 -0.6726 N 0 0 0 0 0 0 -5.3331 4.5966 -1.9894 S 0 0 0 0 0 0 -6.1165 5.7749 -1.6019 O 0 0 0 0 0 0 -4.5200 4.5830 -3.2115 O 0 0 0 0 0 0 -6.4156 3.1354 -1.9620 C 0 0 0 0 0 0 -1.5016 -2.1303 -4.3125 H 0 0 0 0 0 0 -1.0659 -3.7804 -3.8857 H 0 0 0 0 0 0 -2.3708 -2.9384 -3.0138 H 0 0 0 0 0 0 -1.4638 -4.7463 -1.7943 H 0 0 0 0 0 0 -0.9126 -5.9069 0.2915 H 0 0 0 0 0 0 0.6750 -4.8959 1.9182 H 0 0 0 0 0 0 1.7128 -2.6972 1.4320 H 0 0 0 0 0 0 1.8177 -1.1376 -1.7683 H 0 0 0 0 0 0 2.2076 -0.9445 -0.0780 H 0 0 0 0 0 0 0.3305 0.5549 -1.5311 H 0 0 0 0 0 0 -1.7542 0.7465 -2.0123 H 0 0 0 0 0 0 -3.4170 2.4837 -2.4663 H 0 0 0 0 0 0 -2.9887 3.9508 1.5844 H 0 0 0 0 0 0 -1.3017 2.2051 2.0247 H 0 0 0 0 0 0 -4.3084 5.0432 0.0286 H 0 0 0 0 0 0 -6.9192 3.0856 -0.9996 H 0 0 0 0 0 0 -7.1503 3.2440 -2.7571 H 0 0 0 0 0 0 -5.8228 2.2398 -2.1275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01063649 > -58.0284 > 0.000109978 > 1 > ZINC01063649-662 $$$$ ZINC01066689 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7803 -4.1245 0.7817 C 0 0 0 0 0 0 -0.3940 -2.7084 0.4064 C 0 0 0 0 0 0 -0.1154 -1.7594 1.4107 C 0 0 0 0 0 0 0.2404 -0.4436 1.0595 C 0 0 0 0 0 0 0.3172 -0.0736 -0.2974 C 0 0 0 0 0 0 0.0386 -1.0152 -1.3096 C 0 0 0 0 0 0 -0.3193 -2.3372 -0.9522 C 0 0 0 0 0 0 0.1465 -0.5297 -2.6374 N 0 0 0 0 0 0 -0.0402 -1.1473 -3.8135 C 0 0 0 0 0 0 -0.3605 -2.3273 -3.9418 O 0 0 0 0 0 0 0.1749 -0.2722 -5.0537 C 0 0 0 0 0 0 -0.0547 -1.0229 -6.3848 C 0 0 0 0 0 0 0.1572 -0.1608 -7.5545 N 0 0 0 0 0 0 -0.8227 0.5758 -8.1354 C 0 0 0 0 0 0 -2.0029 0.6737 -7.8021 O 0 0 0 0 0 0 -0.1939 1.2837 -9.2776 C 0 0 0 0 0 0 -0.7481 2.1730 -10.2132 C 0 0 0 0 0 0 0.1261 2.6911 -11.1997 C 0 0 0 0 0 0 1.4971 2.3182 -11.2261 C 0 0 0 0 0 0 2.0234 1.4191 -10.2667 C 0 0 0 0 0 0 1.1293 0.9238 -9.3031 C 0 0 0 0 0 0 1.3536 -0.0161 -8.1774 C 0 0 0 0 0 0 2.4320 -0.5326 -7.8877 O 0 0 0 0 0 0 0.6624 1.2042 -0.6449 O 0 0 0 0 0 0 -1.8657 -4.2227 0.8115 H 0 0 0 0 0 0 -0.3920 -4.8369 0.0529 H 0 0 0 0 0 0 -0.3827 -4.3951 1.7602 H 0 0 0 0 0 0 -0.1741 -2.0367 2.4534 H 0 0 0 0 0 0 0.4511 0.2712 1.8408 H 0 0 0 0 0 0 -0.5408 -3.0808 -1.7020 H 0 0 0 0 0 0 0.4109 0.4448 -2.6621 H 0 0 0 0 0 0 -0.5015 0.5811 -4.9890 H 0 0 0 0 0 0 1.1924 0.1195 -5.0208 H 0 0 0 0 0 0 0.6106 -1.8872 -6.4422 H 0 0 0 0 0 0 -1.0675 -1.4310 -6.4100 H 0 0 0 0 0 0 -1.7941 2.4442 -10.1762 H 0 0 0 0 0 0 -0.2545 3.3785 -11.9418 H 0 0 0 0 0 0 2.1465 2.7255 -11.9882 H 0 0 0 0 0 0 3.0634 1.1230 -10.2699 H 0 0 0 0 0 0 0.8290 1.7539 0.1055 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 M END > ZINC01066689 > 19.8279 > 0.000111761 > 1 > ZINC01066689-663 $$$$ ZINC01067715 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.3980 -4.8276 -0.3762 C 0 0 0 0 0 0 -3.2263 -3.3275 -0.2562 C 0 0 0 0 0 0 -2.0636 -2.7048 -0.7502 C 0 0 0 0 0 0 -1.9060 -1.3103 -0.6354 C 0 0 0 0 0 0 -2.9000 -0.5148 -0.0232 C 0 0 0 0 0 0 -4.0642 -1.1505 0.4627 C 0 0 0 0 0 0 -4.2271 -2.5450 0.3520 C 0 0 0 0 0 0 -2.7444 0.9469 0.0942 C 0 0 0 0 0 0 -3.7138 1.8921 -0.0809 C 0 0 0 0 0 0 -3.1009 3.1119 0.1212 N 0 0 0 0 0 0 -1.7849 3.0012 0.4363 N 0 0 0 0 0 0 -1.5823 1.7042 0.4139 C 0 0 0 0 0 0 -0.3904 1.1903 0.7063 N 0 0 0 0 0 0 -3.8446 4.6614 0.0448 S 0 0 0 0 0 0 -2.9712 5.4909 -0.8010 O 0 0 0 0 0 0 -5.2456 4.4009 -0.3273 O 0 0 0 0 0 0 -3.7805 5.2511 1.7353 C 0 0 0 0 0 0 -4.9304 5.1894 2.5480 C 0 0 0 0 0 0 -4.8705 5.6537 3.8774 C 0 0 0 0 0 0 -3.6638 6.1763 4.3906 C 0 0 0 0 0 0 -2.5170 6.2383 3.5702 C 0 0 0 0 0 0 -2.5751 5.7758 2.2405 C 0 0 0 0 0 0 -3.6009 6.6775 5.8188 C 0 0 0 0 0 0 -2.9851 -5.3247 0.5018 H 0 0 0 0 0 0 -4.4521 -5.0939 -0.4587 H 0 0 0 0 0 0 -2.8857 -5.2086 -1.2601 H 0 0 0 0 0 0 -1.2894 -3.2912 -1.2237 H 0 0 0 0 0 0 -1.0153 -0.8474 -1.0357 H 0 0 0 0 0 0 -4.8415 -0.5684 0.9353 H 0 0 0 0 0 0 -5.1236 -3.0094 0.7365 H 0 0 0 0 0 0 -4.7597 1.8146 -0.3375 H 0 0 0 0 0 0 -0.3027 0.2034 0.8942 H 0 0 0 0 0 0 0.3310 1.7979 1.0617 H 0 0 0 0 0 0 -5.8519 4.7910 2.1488 H 0 0 0 0 0 0 -5.7535 5.6087 4.4991 H 0 0 0 0 0 0 -1.5896 6.6390 3.9546 H 0 0 0 0 0 0 -1.7028 5.8118 1.6025 H 0 0 0 0 0 0 -3.8457 7.7392 5.8563 H 0 0 0 0 0 0 -4.3059 6.1397 6.4535 H 0 0 0 0 0 0 -2.6028 6.5405 6.2363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01067715 > -1.04132 > 9.98074e-05 > 1 > ZINC01067715-664 $$$$ ZINC01069513 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.5688 0.4759 -5.8271 C 0 0 0 0 0 0 5.1277 0.6090 -4.3839 C 0 0 0 0 0 0 5.1764 1.8657 -3.7430 C 0 0 0 0 0 0 4.7680 1.9899 -2.3998 C 0 0 0 0 0 0 4.3129 0.8533 -1.7014 C 0 0 0 0 0 0 4.2667 -0.4040 -2.3343 C 0 0 0 0 0 0 4.6741 -0.5257 -3.6776 C 0 0 0 0 0 0 3.7878 0.9997 0.0050 S 0 0 0 0 0 0 4.1243 2.3427 0.5073 O 0 0 0 0 0 0 4.1736 -0.2115 0.7468 O 0 0 0 0 0 0 2.0702 0.9710 -0.0898 N 0 0 0 0 0 0 1.2132 2.0253 0.1514 C 0 0 0 0 0 0 -0.0472 1.5485 -0.0697 C 0 0 0 0 0 0 0.1618 0.1873 -0.4310 C 0 0 0 0 0 0 1.4254 -0.1657 -0.4572 N 0 0 0 0 0 0 -0.7999 -0.6889 -0.7086 N 0 0 0 0 0 0 -1.3119 2.2970 0.0520 C 0 0 0 0 0 0 -1.4866 3.2372 1.0921 C 0 0 0 0 0 0 -2.6878 3.9621 1.2144 C 0 0 0 0 0 0 -3.7303 3.7602 0.2932 C 0 0 0 0 0 0 -3.5712 2.8326 -0.7547 C 0 0 0 0 0 0 -2.3658 2.1090 -0.8710 C 0 0 0 0 0 0 -4.6934 2.6224 -1.7512 C 0 0 0 0 0 0 -4.8828 4.4602 0.4150 F 0 0 0 0 0 0 6.6313 0.2364 -5.8756 H 0 0 0 0 0 0 5.0151 -0.3162 -6.3324 H 0 0 0 0 0 0 5.4004 1.4037 -6.3748 H 0 0 0 0 0 0 5.5277 2.7372 -4.2771 H 0 0 0 0 0 0 4.8053 2.9488 -1.9034 H 0 0 0 0 0 0 3.9113 -1.2637 -1.7831 H 0 0 0 0 0 0 4.6355 -1.4920 -4.1604 H 0 0 0 0 0 0 1.5764 2.9980 0.4477 H 0 0 0 0 0 0 -1.7322 -0.4837 -0.3836 H 0 0 0 0 0 0 -0.5373 -1.6626 -0.7138 H 0 0 0 0 0 0 -0.6994 3.4021 1.8131 H 0 0 0 0 0 0 -2.8145 4.6747 2.0156 H 0 0 0 0 0 0 -2.2419 1.4092 -1.6852 H 0 0 0 0 0 0 -5.5981 2.2993 -1.2354 H 0 0 0 0 0 0 -4.9128 3.5553 -2.2710 H 0 0 0 0 0 0 -4.4358 1.8684 -2.4952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01069513 > -3.20999 > 9.87006e-05 > 1 > ZINC01069513-665 $$$$ ZINC01069617 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.3365 -4.8722 -0.5137 C 0 0 0 0 0 0 -3.1818 -3.3734 -0.3599 C 0 0 0 0 0 0 -1.9953 -2.7367 -0.7730 C 0 0 0 0 0 0 -1.8535 -1.3435 -0.6268 C 0 0 0 0 0 0 -2.8873 -0.5631 -0.0631 C 0 0 0 0 0 0 -4.0747 -1.2127 0.3417 C 0 0 0 0 0 0 -4.2221 -2.6060 0.1992 C 0 0 0 0 0 0 -2.7479 0.8972 0.0867 C 0 0 0 0 0 0 -3.7111 1.8401 -0.1307 C 0 0 0 0 0 0 -3.1185 3.0596 0.1265 N 0 0 0 0 0 0 -1.8234 2.9507 0.5181 N 0 0 0 0 0 0 -1.6116 1.6552 0.4872 C 0 0 0 0 0 0 -0.4362 1.1431 0.8424 N 0 0 0 0 0 0 -3.8649 4.6064 0.0321 S 0 0 0 0 0 0 -2.9802 5.4349 -0.8025 O 0 0 0 0 0 0 -5.2593 4.3410 -0.3605 O 0 0 0 0 0 0 -3.8312 5.2045 1.7213 C 0 0 0 0 0 0 -4.9886 5.1282 2.5204 C 0 0 0 0 0 0 -4.9556 5.5999 3.8486 C 0 0 0 0 0 0 -3.7629 6.1511 4.3842 C 0 0 0 0 0 0 -2.6141 6.2205 3.5688 C 0 0 0 0 0 0 -2.6432 5.7516 2.2406 C 0 0 0 0 0 0 -3.6413 6.6335 5.6680 O 0 0 0 0 0 0 -4.7800 6.5855 6.5153 C 0 0 0 0 0 0 -2.9735 -5.3813 0.3793 H 0 0 0 0 0 0 -4.3822 -5.1428 -0.6631 H 0 0 0 0 0 0 -2.7702 -5.2361 -1.3715 H 0 0 0 0 0 0 -1.1904 -3.3113 -1.2082 H 0 0 0 0 0 0 -0.9431 -0.8697 -0.9655 H 0 0 0 0 0 0 -4.8826 -0.6424 0.7757 H 0 0 0 0 0 0 -5.1372 -3.0813 0.5216 H 0 0 0 0 0 0 -4.7394 1.7612 -0.4502 H 0 0 0 0 0 0 -0.3522 0.1533 1.0169 H 0 0 0 0 0 0 0.2603 1.7479 1.2486 H 0 0 0 0 0 0 -5.8976 4.7115 2.1115 H 0 0 0 0 0 0 -5.8586 5.5288 4.4355 H 0 0 0 0 0 0 -1.7010 6.6375 3.9688 H 0 0 0 0 0 0 -1.7614 5.7998 1.6169 H 0 0 0 0 0 0 -4.5220 7.0038 7.4881 H 0 0 0 0 0 0 -5.6033 7.1760 6.1110 H 0 0 0 0 0 0 -5.1144 5.5597 6.6764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01069617 > -0.531785 > 0.000113037 > 1 > ZINC01069617-666 $$$$ ZINC01076219 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0053 1.3531 -0.7079 C 0 0 0 0 0 0 0.0479 -0.0532 -0.6289 C 0 0 0 0 0 0 1.0813 -0.6725 0.0990 C 0 0 0 0 0 0 2.0688 0.0996 0.7404 C 0 0 0 0 0 0 2.0138 1.5058 0.6604 C 0 0 0 0 0 0 0.9742 2.1374 -0.0599 C 0 0 0 0 0 0 0.9130 3.6530 -0.1448 C 0 0 0 0 0 0 1.0818 4.2722 1.1592 N 0 0 0 0 0 0 1.3546 5.5676 1.3491 C 0 0 0 0 0 0 1.4550 6.3570 0.4119 O 0 0 0 0 0 0 1.4692 6.0300 2.7539 C 0 0 0 0 0 0 1.2916 7.2728 3.3192 C 0 0 0 0 0 0 1.5426 7.2841 4.7297 C 0 0 0 0 0 0 1.9099 6.0560 5.2143 C 0 0 0 0 0 0 1.9695 4.8575 3.9549 S 0 0 0 0 0 0 1.4046 8.5191 5.5730 C 0 0 0 0 0 0 1.3681 9.8011 4.7219 C 0 0 0 0 0 0 0.4451 9.6543 3.4990 C 0 0 0 0 0 0 0.8943 8.5144 2.5657 C 0 0 0 0 0 0 1.1480 -2.4601 0.1751 S 0 0 0 0 0 0 2.4629 -2.8621 0.6911 O 0 0 0 0 0 0 -0.0949 -2.9717 0.7657 O 0 0 0 0 0 0 1.1299 -2.9088 -1.4638 N 0 0 0 0 0 0 -0.8026 1.8246 -1.2651 H 0 0 0 0 0 0 -0.6964 -0.6659 -1.1173 H 0 0 0 0 0 0 2.8610 -0.3901 1.2884 H 0 0 0 0 0 0 2.7760 2.0975 1.1482 H 0 0 0 0 0 0 1.6957 3.9944 -0.8254 H 0 0 0 0 0 0 -0.0387 3.9765 -0.5694 H 0 0 0 0 0 0 0.9734 3.6881 1.9732 H 0 0 0 0 0 0 2.1554 5.7811 6.2301 H 0 0 0 0 0 0 0.4847 8.4537 6.1552 H 0 0 0 0 0 0 2.2176 8.5850 6.2969 H 0 0 0 0 0 0 1.0627 10.6488 5.3360 H 0 0 0 0 0 0 2.3763 10.0241 4.3700 H 0 0 0 0 0 0 -0.5661 9.4464 3.8514 H 0 0 0 0 0 0 0.3889 10.5901 2.9421 H 0 0 0 0 0 0 0.0985 8.2954 1.8526 H 0 0 0 0 0 0 1.7423 8.8532 1.9695 H 0 0 0 0 0 0 2.0467 -2.7177 -1.8611 H 0 0 0 0 0 0 0.9184 -3.9028 -1.5146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 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 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 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 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01076219 > -16.9871 > 8.42707e-05 > 1 > ZINC01076219-667 $$$$ ZINC01078715 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.5145 -2.8645 9.8492 C 0 0 0 0 0 0 -5.0528 -2.2185 8.5418 C 0 0 0 0 0 0 -3.7308 -2.6590 8.2685 O 0 0 0 0 0 0 -3.1115 -2.2004 7.1266 C 0 0 0 0 0 0 -1.8050 -2.6621 6.8802 C 0 0 0 0 0 0 -1.0954 -2.2449 5.7382 C 0 0 0 0 0 0 -1.6743 -1.3499 4.8130 C 0 0 0 0 0 0 -2.9882 -0.8943 5.0563 C 0 0 0 0 0 0 -3.7011 -1.3085 6.1984 C 0 0 0 0 0 0 -0.9419 -0.9115 3.6107 C 0 0 0 0 0 0 -1.4513 -0.7424 2.3553 C 0 0 0 0 0 0 -0.3955 -0.3362 1.5651 N 0 0 0 0 0 0 0.7686 -0.2140 2.2520 N 0 0 0 0 0 0 0.4316 -0.5638 3.4721 C 0 0 0 0 0 0 1.3204 -0.5439 4.4618 N 0 0 0 0 0 0 -0.4511 0.0431 -0.1112 S 0 0 0 0 0 0 -1.8725 -0.0520 -0.4838 O 0 0 0 0 0 0 0.5671 -0.8034 -0.7529 O 0 0 0 0 0 0 0.0637 1.7592 -0.1831 C 0 0 0 0 0 0 -0.9019 2.7819 -0.2872 C 0 0 0 0 0 0 -0.4870 4.1287 -0.3427 C 0 0 0 0 0 0 0.8850 4.4473 -0.2945 C 0 0 0 0 0 0 1.8467 3.4224 -0.1923 C 0 0 0 0 0 0 1.4369 2.0744 -0.1378 C 0 0 0 0 0 0 1.2789 5.7400 -0.3467 F 0 0 0 0 0 0 -6.5286 -2.5551 10.1018 H 0 0 0 0 0 0 -5.5044 -3.9518 9.7710 H 0 0 0 0 0 0 -4.8612 -2.5822 10.6750 H 0 0 0 0 0 0 -5.0798 -1.1321 8.6400 H 0 0 0 0 0 0 -5.7255 -2.5071 7.7326 H 0 0 0 0 0 0 -1.3449 -3.3492 7.5751 H 0 0 0 0 0 0 -0.1005 -2.6308 5.5687 H 0 0 0 0 0 0 -3.4592 -0.2100 4.3662 H 0 0 0 0 0 0 -4.7001 -0.9261 6.3391 H 0 0 0 0 0 0 -2.4437 -0.8827 1.9533 H 0 0 0 0 0 0 1.0208 -0.6397 5.4201 H 0 0 0 0 0 0 2.2450 -0.1785 4.2955 H 0 0 0 0 0 0 -1.9520 2.5308 -0.3270 H 0 0 0 0 0 0 -1.2165 4.9212 -0.4232 H 0 0 0 0 0 0 2.8966 3.6739 -0.1544 H 0 0 0 0 0 0 2.1634 1.2782 -0.0531 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01078715 > -3.62367 > 7.01814e-05 > 1 > ZINC01078715-668 $$$$ ZINC01079717 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.8710 5.9355 -0.4138 C 0 0 0 0 0 0 2.4226 5.4530 -0.3181 C 0 0 0 0 0 0 2.4308 4.0397 -0.1809 O 0 0 0 0 0 0 1.2225 3.3854 -0.0810 C 0 0 0 0 0 0 1.2642 1.9846 0.0480 C 0 0 0 0 0 0 0.0781 1.2339 0.1548 C 0 0 0 0 0 0 -1.1836 1.8664 0.1325 C 0 0 0 0 0 0 -1.2240 3.2724 0.0112 C 0 0 0 0 0 0 -0.0396 4.0269 -0.0974 C 0 0 0 0 0 0 -2.4323 1.0911 0.2510 C 0 0 0 0 0 0 -3.5531 1.4424 0.9472 C 0 0 0 0 0 0 -4.4531 0.4114 0.7709 N 0 0 0 0 0 0 -3.9693 -0.5907 -0.0065 N 0 0 0 0 0 0 -2.7661 -0.1698 -0.3195 C 0 0 0 0 0 0 -1.9754 -0.8849 -1.1149 N 0 0 0 0 0 0 -6.0312 0.2975 1.4464 S 0 0 0 0 0 0 -6.2466 1.5770 2.1434 O 0 0 0 0 0 0 -6.9131 -0.1312 0.3488 O 0 0 0 0 0 0 -5.8863 -1.0199 2.6516 C 0 0 0 0 0 0 -5.8644 -2.3585 2.2143 C 0 0 0 0 0 0 -5.7462 -3.3996 3.1563 C 0 0 0 0 0 0 -5.6517 -3.1001 4.5324 C 0 0 0 0 0 0 -5.6790 -1.7568 4.9651 C 0 0 0 0 0 0 -5.7957 -0.7138 4.0244 C 0 0 0 0 0 0 -5.5277 -4.2208 5.5441 C 0 0 0 0 0 0 4.4323 5.6621 0.4798 H 0 0 0 0 0 0 4.3732 5.4916 -1.2735 H 0 0 0 0 0 0 3.9160 7.0192 -0.5207 H 0 0 0 0 0 0 1.8785 5.7454 -1.2176 H 0 0 0 0 0 0 1.9378 5.9165 0.5425 H 0 0 0 0 0 0 2.2197 1.4814 0.0686 H 0 0 0 0 0 0 0.1444 0.1612 0.2670 H 0 0 0 0 0 0 -2.1743 3.7854 -0.0099 H 0 0 0 0 0 0 -0.1279 5.0978 -0.1935 H 0 0 0 0 0 0 -3.7902 2.3100 1.5445 H 0 0 0 0 0 0 -1.2073 -0.4121 -1.5664 H 0 0 0 0 0 0 -2.4079 -1.6305 -1.6380 H 0 0 0 0 0 0 -5.9312 -2.5732 1.1566 H 0 0 0 0 0 0 -5.7276 -4.4256 2.8166 H 0 0 0 0 0 0 -5.6119 -1.5214 6.0179 H 0 0 0 0 0 0 -5.8192 0.3161 4.3501 H 0 0 0 0 0 0 -6.5165 -4.5533 5.8609 H 0 0 0 0 0 0 -4.9990 -5.0739 5.1177 H 0 0 0 0 0 0 -4.9768 -3.8925 6.4260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01079717 > -2.06981 > 0.000133804 > 1 > ZINC01079717-669 $$$$ ZINC01085868 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.6260 -1.4730 0.0385 C 0 0 0 0 0 0 -1.2724 -0.8192 -0.1356 C 0 0 0 0 0 0 -0.0968 -1.5915 -0.0772 C 0 0 0 0 0 0 1.1559 -0.9613 -0.2460 C 0 0 0 0 0 0 1.2097 0.4379 -0.4722 C 0 0 0 0 0 0 2.2857 1.3891 -0.6784 C 0 0 0 0 0 0 1.8296 2.6548 -0.8792 C 0 0 0 0 0 0 0.1034 2.8298 -0.8064 S 0 0 0 0 0 0 -0.0663 1.0972 -0.5119 C 0 0 0 0 0 0 -1.2908 0.5117 -0.3520 N 0 0 0 0 0 0 2.7111 3.8016 -1.1287 C 0 0 0 0 0 0 2.3064 4.9575 -1.2235 O 0 0 0 0 0 0 4.0134 3.4793 -1.2329 N 0 0 0 0 0 0 4.6062 2.1223 -1.2444 C 0 0 2 0 0 0 4.7521 1.8799 -2.2989 H 0 0 0 0 0 0 3.6681 1.1437 -0.6968 N 0 0 0 0 0 0 5.9624 2.0539 -0.5431 C 0 0 0 0 0 0 6.2867 2.9936 0.4653 C 0 0 0 0 0 0 7.5451 2.9692 1.0957 C 0 0 0 0 0 0 8.4964 2.0013 0.7293 C 0 0 0 0 0 0 8.1774 1.0459 -0.2533 C 0 0 0 0 0 0 6.9120 1.0508 -0.8807 C 0 0 0 0 0 0 6.6127 0.0038 -1.8697 N 0 3 0 0 0 0 7.3886 -0.1240 -2.8087 O 0 0 0 0 0 0 5.6263 -0.7034 -1.6838 O 0 5 0 0 0 0 2.4392 -1.7701 -0.1947 C 0 0 0 0 0 0 2.2136 -3.1528 0.0392 O 0 0 0 0 0 0 3.4165 -3.9021 0.0602 C 0 0 0 0 0 0 -3.0078 -1.8051 -0.9268 H 0 0 0 0 0 0 -2.5583 -2.3370 0.6996 H 0 0 0 0 0 0 -3.3445 -0.7748 0.4696 H 0 0 0 0 0 0 -0.1514 -2.6579 0.0938 H 0 0 0 0 0 0 4.6374 4.2542 -1.3900 H 0 0 0 0 0 0 3.9927 0.1823 -0.7143 H 0 0 0 0 0 0 5.5690 3.7413 0.7713 H 0 0 0 0 0 0 7.7798 3.6955 1.8615 H 0 0 0 0 0 0 9.4646 1.9843 1.2094 H 0 0 0 0 0 0 8.9025 0.2917 -0.5245 H 0 0 0 0 0 0 2.9637 -1.6415 -1.1430 H 0 0 0 0 0 0 3.0750 -1.3645 0.5940 H 0 0 0 0 0 0 3.9437 -3.8315 -0.8924 H 0 0 0 0 0 0 4.0818 -3.5602 0.8542 H 0 0 0 0 0 0 3.1904 -4.9530 0.2412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 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 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01085868 > 14_S_13_16_17_15 > 1.74311 > 9.38645e-05 > 1 > 14_S_13_16_17_15 > 14_S_13_16_17_15 > ZINC01085868-670 $$$$ ZINC01086128 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 3.9108 2.9632 1.6423 C 0 0 0 0 0 0 3.3419 1.5310 1.7975 C 0 0 0 0 0 0 3.5618 1.1035 3.2822 C 0 0 0 0 0 0 2.9831 -0.1564 3.5731 O 0 0 0 0 0 0 4.1591 0.5397 0.9042 C 0 0 0 0 0 0 5.5531 0.6511 1.1301 O 0 0 0 0 0 0 1.8970 1.5755 1.3904 N 0 0 0 0 0 0 1.4686 1.7080 0.1007 C 0 0 0 0 0 0 2.1190 1.9509 -0.9135 O 0 0 0 0 0 0 -0.0102 1.4167 0.0871 C 0 0 2 0 0 0 0.0221 0.3228 0.1570 H 0 0 0 0 0 0 -1.1425 1.7661 -0.9117 C 0 0 2 0 0 0 -1.8819 3.0942 -0.6086 C 0 0 0 0 0 0 -2.0913 4.1145 -1.5437 C 0 0 0 0 0 0 -2.8652 5.1895 -1.0369 C 0 0 0 0 0 0 -3.3797 5.2208 0.2905 C 0 0 0 0 0 0 -3.1595 4.1831 1.2315 C 0 0 0 0 0 0 -2.3945 3.1294 0.7182 C 0 0 0 0 0 0 -1.9027 1.9175 1.5310 C 0 0 2 0 0 0 -0.3681 2.0647 1.3725 C 0 0 1 0 0 0 -0.1568 3.1409 1.3776 H 0 0 0 0 0 0 0.7976 1.5905 2.2039 C 0 0 0 0 0 0 0.7090 1.3758 3.4128 O 0 0 0 0 0 0 -2.5079 0.6899 0.8039 C 0 0 0 0 0 0 -2.1685 0.6673 -0.5777 C 0 0 0 0 0 0 -2.6419 -0.2905 -1.4818 C 0 0 0 0 0 0 -3.5021 -1.2450 -0.8818 C 0 0 0 0 0 0 -3.8406 -1.2266 0.5011 C 0 0 0 0 0 0 -3.3552 -0.2479 1.4056 C 0 0 0 0 0 0 3.3294 3.6907 2.2089 H 0 0 0 0 0 0 4.9384 3.0262 2.0028 H 0 0 0 0 0 0 3.9242 3.2844 0.6004 H 0 0 0 0 0 0 4.6282 1.0395 3.5047 H 0 0 0 0 0 0 3.1707 1.8482 3.9771 H 0 0 0 0 0 0 2.0730 0.0111 3.7966 H 0 0 0 0 0 0 3.8482 -0.4896 1.0909 H 0 0 0 0 0 0 4.0302 0.7106 -0.1619 H 0 0 0 0 0 0 5.9928 -0.0354 0.6511 H 0 0 0 0 0 0 -0.8123 1.7046 -1.9496 H 0 0 0 0 0 0 -1.7164 4.0810 -2.5566 H 0 0 0 0 0 0 -3.0815 6.0208 -1.6924 H 0 0 0 0 0 0 -3.9621 6.0778 0.5968 H 0 0 0 0 0 0 -3.5341 4.2116 2.2446 H 0 0 0 0 0 0 -2.2193 1.9784 2.5732 H 0 0 0 0 0 0 -2.3711 -0.3106 -2.5275 H 0 0 0 0 0 0 -3.9179 -2.0250 -1.5032 H 0 0 0 0 0 0 -4.5066 -1.9894 0.8781 H 0 0 0 0 0 0 -3.6284 -0.2209 2.4507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 38 1 0 0 0 7 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 10 12 1 0 0 0 12 25 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01086128 > 10_R_8_20_12_11 > 12_ANS_10_13_25_39 > 19_ANS_18_20_24_44 > 20_R_22_10_19_21 > 79.8087 > 7.16554e-05 > 1 > 10_R_8_20_12_11 > 12_ANS_10_13_25_39 > 19_ANS_18_20_24_44 > 20_R_22_10_19_21 > 10_R_8_20_12_11 > 12_ANS_10_13_25_39 > 19_ANS_18_20_24_44 > 20_R_22_10_19_21 > ZINC01086128-671 $$$$ ZINC01086386 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.1471 2.0535 2.0050 C 0 0 0 0 0 0 -0.6376 1.4255 3.1718 C 0 0 1 0 0 0 -0.0511 0.6038 3.5832 H 0 0 0 0 0 0 -0.7778 2.4184 4.3386 C 0 0 0 0 0 0 0.2095 3.0306 4.7452 O 0 0 0 0 0 0 -1.9870 2.5851 4.8950 N 0 0 0 0 0 0 -2.1624 3.4536 5.9715 N 0 0 0 0 0 0 -2.2326 0.7509 2.5866 S 0 0 0 0 0 0 -1.7706 -0.9136 1.9616 C 0 0 0 0 0 0 -0.5511 -1.3642 1.9482 N 0 0 0 0 0 0 -0.2885 -2.6316 1.4235 C 0 0 0 0 0 0 1.0368 -3.1123 1.4127 C 0 0 0 0 0 0 1.3259 -4.3849 0.8830 C 0 0 0 0 0 0 0.2907 -5.1838 0.3604 C 0 0 0 0 0 0 -1.0350 -4.7085 0.3687 C 0 0 0 0 0 0 -1.3245 -3.4326 0.9002 C 0 0 0 0 0 0 -2.7249 -2.8948 0.9316 C 0 0 0 0 0 0 -3.6491 -3.5740 0.4730 O 0 0 0 0 0 0 -2.8877 -1.6577 1.4797 N 0 0 0 0 0 0 -4.2201 -1.1530 1.5783 C 0 0 0 0 0 0 -4.8140 -0.4924 0.4805 C 0 0 0 0 0 0 -6.1216 0.0199 0.5848 C 0 0 0 0 0 0 -6.8553 -0.1225 1.7889 C 0 0 0 0 0 0 -6.2557 -0.7878 2.8765 C 0 0 0 0 0 0 -4.9500 -1.3039 2.7778 C 0 0 0 0 0 0 -8.1349 0.3506 1.9786 O 0 0 0 0 0 0 -8.7888 0.9715 0.8817 C 0 0 0 0 0 0 0.3362 1.3239 1.2179 H 0 0 0 0 0 0 1.1170 2.4295 2.3340 H 0 0 0 0 0 0 -0.3989 2.8881 1.5644 H 0 0 0 0 0 0 -2.7860 2.0751 4.5424 H 0 0 0 0 0 0 -1.2518 3.5799 6.4163 H 0 0 0 0 0 0 -2.4486 4.3660 5.6206 H 0 0 0 0 0 0 1.8374 -2.5051 1.8106 H 0 0 0 0 0 0 2.3435 -4.7479 0.8776 H 0 0 0 0 0 0 0.5122 -6.1603 -0.0460 H 0 0 0 0 0 0 -1.8297 -5.3231 -0.0315 H 0 0 0 0 0 0 -4.2713 -0.3784 -0.4469 H 0 0 0 0 0 0 -6.5405 0.5171 -0.2763 H 0 0 0 0 0 0 -6.8105 -0.9066 3.7957 H 0 0 0 0 0 0 -4.5160 -1.8158 3.6246 H 0 0 0 0 0 0 -9.7949 1.2641 1.1817 H 0 0 0 0 0 0 -8.2644 1.8735 0.5639 H 0 0 0 0 0 0 -8.8828 0.2896 0.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01086386 > 2_S_8_4_1_3 > 37.0425 > 0.000117152 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC01086386-672 $$$$ ZINC01086387 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.0767 3.5545 1.9804 C 0 0 0 0 0 0 -1.8476 2.9317 1.2931 C 0 0 2 0 0 0 -1.6901 1.9328 1.7003 H 0 0 0 0 0 0 -0.5673 3.7015 1.6592 C 0 0 0 0 0 0 -0.3006 3.9196 2.8407 O 0 0 0 0 0 0 0.2376 4.1135 0.6684 N 0 0 0 0 0 0 1.4213 4.7950 0.9482 N 0 0 0 0 0 0 -2.1227 2.7751 -0.5074 S 0 0 0 0 0 0 -3.0558 1.1989 -0.6456 C 0 0 0 0 0 0 -3.4030 0.4766 0.3783 N 0 0 0 0 0 0 -4.1027 -0.7154 0.1780 C 0 0 0 0 0 0 -4.4779 -1.4905 1.2941 C 0 0 0 0 0 0 -5.1822 -2.6972 1.1159 C 0 0 0 0 0 0 -5.5150 -3.1353 -0.1803 C 0 0 0 0 0 0 -5.1427 -2.3648 -1.2989 C 0 0 0 0 0 0 -4.4366 -1.1550 -1.1196 C 0 0 0 0 0 0 -4.0246 -0.3066 -2.2865 C 0 0 0 0 0 0 -4.2986 -0.6735 -3.4337 O 0 0 0 0 0 0 -3.3549 0.8439 -1.9941 N 0 0 0 0 0 0 -2.9757 1.6791 -3.0888 C 0 0 0 0 0 0 -1.7751 1.4305 -3.7898 C 0 0 0 0 0 0 -1.3932 2.2635 -4.8590 C 0 0 0 0 0 0 -2.2076 3.3577 -5.2437 C 0 0 0 0 0 0 -3.4056 3.5943 -4.5411 C 0 0 0 0 0 0 -3.7942 2.7637 -3.4733 C 0 0 0 0 0 0 -1.9088 4.2234 -6.2725 O 0 0 0 0 0 0 -0.7410 3.9733 -7.0407 C 0 0 0 0 0 0 -3.2753 4.5580 1.6032 H 0 0 0 0 0 0 -3.9696 2.9518 1.8155 H 0 0 0 0 0 0 -2.9342 3.6288 3.0596 H 0 0 0 0 0 0 -0.0037 3.9260 -0.2957 H 0 0 0 0 0 0 1.2430 5.7975 0.9202 H 0 0 0 0 0 0 1.6868 4.5688 1.9080 H 0 0 0 0 0 0 -4.2261 -1.1617 2.2924 H 0 0 0 0 0 0 -5.4670 -3.2868 1.9752 H 0 0 0 0 0 0 -6.0555 -4.0610 -0.3174 H 0 0 0 0 0 0 -5.3991 -2.7016 -2.2940 H 0 0 0 0 0 0 -1.1444 0.5974 -3.5144 H 0 0 0 0 0 0 -0.4701 2.0395 -5.3707 H 0 0 0 0 0 0 -4.0352 4.4227 -4.8312 H 0 0 0 0 0 0 -4.7204 2.9641 -2.9543 H 0 0 0 0 0 0 -0.6605 4.7236 -7.8271 H 0 0 0 0 0 0 0.1598 4.0390 -6.4292 H 0 0 0 0 0 0 -0.7820 2.9950 -7.5218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01086387 > 2_R_8_4_1_3 > 37.0748 > 9.10939e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC01086387-673 $$$$ ZINC01086630 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5475 2.3121 10.2464 C 0 0 0 0 0 0 2.3596 2.9089 9.7475 O 0 0 0 0 0 0 2.3190 3.2664 8.4180 C 0 0 0 0 0 0 1.1394 3.8848 7.9601 C 0 0 0 0 0 0 1.0083 4.2842 6.6160 C 0 0 0 0 0 0 2.0548 4.0589 5.6975 C 0 0 0 0 0 0 3.2490 3.4544 6.1553 C 0 0 0 0 0 0 3.3791 3.0574 7.5014 C 0 0 0 0 0 0 1.8998 4.4970 4.2684 C 0 0 0 0 0 0 1.2749 5.5227 4.0050 O 0 0 0 0 0 0 2.4366 3.6416 3.3843 N 0 0 0 0 0 0 2.4544 3.7133 2.0434 C 0 0 0 0 0 0 1.9780 4.6191 1.3634 O 0 0 0 0 0 0 3.1338 2.5462 1.3326 C 0 0 0 0 0 0 2.0987 1.5880 0.6985 C 0 0 1 0 0 0 1.2476 2.1721 0.3423 H 0 0 0 0 0 0 2.6177 0.8696 -0.5610 C 0 0 0 0 0 0 3.5987 1.2894 -1.1672 O 0 0 0 0 0 0 1.9844 -0.2246 -1.0075 N 0 0 0 0 0 0 0.9096 -0.9174 -0.3919 C 0 0 0 0 0 0 0.2006 -1.8677 -1.1566 C 0 0 0 0 0 0 -0.8552 -2.5998 -0.5782 C 0 0 0 0 0 0 -1.2027 -2.3936 0.7710 C 0 0 0 0 0 0 -0.4931 -1.4545 1.5439 C 0 0 0 0 0 0 0.5579 -0.7186 0.9649 C 0 0 0 0 0 0 1.4449 0.4391 1.9466 S 0 0 0 0 0 0 3.7608 1.3679 9.7437 H 0 0 0 0 0 0 4.4035 2.9801 10.1418 H 0 0 0 0 0 0 3.4242 2.0992 11.3082 H 0 0 0 0 0 0 0.3276 4.0591 8.6513 H 0 0 0 0 0 0 0.0976 4.7659 6.2869 H 0 0 0 0 0 0 4.0846 3.3052 5.4872 H 0 0 0 0 0 0 4.3070 2.6006 7.8099 H 0 0 0 0 0 0 2.8365 2.8177 3.7945 H 0 0 0 0 0 0 3.8032 2.0050 2.0011 H 0 0 0 0 0 0 3.7741 2.9988 0.5741 H 0 0 0 0 0 0 2.3338 -0.5908 -1.8780 H 0 0 0 0 0 0 0.4570 -2.0417 -2.1917 H 0 0 0 0 0 0 -1.3981 -3.3232 -1.1701 H 0 0 0 0 0 0 -2.0113 -2.9569 1.2146 H 0 0 0 0 0 0 -0.7553 -1.2985 2.5802 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 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 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 26 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 19 37 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 M END > ZINC01086630 > 15_S_26_17_14_16 > -14.2116 > 9.36981e-05 > 1 > 15_S_26_17_14_16 > 15_S_26_17_14_16 > ZINC01086630-674 $$$$ ZINC01088128 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.9721 5.9416 1.6235 C 0 0 0 0 0 0 -5.4125 4.6455 1.0539 C 0 0 0 0 0 0 -4.9884 4.5863 -0.0953 O 0 0 0 0 0 0 -5.4226 3.5617 1.9242 N 0 0 0 0 0 0 -5.1905 1.9253 1.4808 S 0 0 0 0 0 0 -6.2300 1.5774 0.5011 O 0 0 0 0 0 0 -5.0870 1.1810 2.7448 O 0 0 0 0 0 0 -3.5862 1.9182 0.6771 C 0 0 0 0 0 0 -2.4225 1.9485 1.4682 C 0 0 0 0 0 0 -1.1567 1.9299 0.8498 C 0 0 0 0 0 0 -1.0509 1.8904 -0.5578 C 0 0 0 0 0 0 -2.2280 1.8483 -1.3446 C 0 0 0 0 0 0 -3.4944 1.8630 -0.7265 C 0 0 0 0 0 0 0.2540 1.8493 -1.1115 N 0 0 0 0 0 0 0.6791 2.3087 -2.2998 C 0 0 0 0 0 0 -0.0556 2.8061 -3.1496 O 0 0 0 0 0 0 2.1408 2.1352 -2.5629 C 0 0 1 0 0 0 2.3836 1.3919 -3.3195 H 0 0 0 0 0 0 2.9109 3.4384 -2.6652 C 0 0 0 0 0 0 3.2186 2.4795 -1.5393 C 0 0 1 0 0 0 4.1509 1.9224 -1.6119 H 0 0 0 0 0 0 2.9131 2.7465 -0.0898 C 0 0 0 0 0 0 2.5936 4.0381 0.3846 C 0 0 0 0 0 0 2.2836 4.2441 1.7428 C 0 0 0 0 0 0 2.2977 3.1620 2.6425 C 0 0 0 0 0 0 2.6257 1.8735 2.1819 C 0 0 0 0 0 0 2.9323 1.6693 0.8229 C 0 0 0 0 0 0 -5.4103 6.2483 2.5053 H 0 0 0 0 0 0 -5.9043 6.7380 0.8818 H 0 0 0 0 0 0 -7.0204 5.8179 1.8944 H 0 0 0 0 0 0 -5.8271 3.6270 2.8524 H 0 0 0 0 0 0 -2.5101 1.9792 2.5442 H 0 0 0 0 0 0 -0.2684 1.9558 1.4646 H 0 0 0 0 0 0 -2.1790 1.8021 -2.4230 H 0 0 0 0 0 0 -4.3960 1.8427 -1.3216 H 0 0 0 0 0 0 0.9962 1.5979 -0.4746 H 0 0 0 0 0 0 3.6164 3.5107 -3.4900 H 0 0 0 0 0 0 2.3635 4.3553 -2.4542 H 0 0 0 0 0 0 2.5788 4.8842 -0.2866 H 0 0 0 0 0 0 2.0378 5.2360 2.0944 H 0 0 0 0 0 0 2.0648 3.3224 3.6855 H 0 0 0 0 0 0 2.6465 1.0426 2.8727 H 0 0 0 0 0 0 3.1868 0.6751 0.4823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01088128 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > -25.5506 > 0.000112311 > 1 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > 17_S_15_20_19_18 > 20_R_22_17_19_21 > ZINC01088128-675 $$$$ ZINC01088131 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.2262 4.3860 10.6716 C 0 0 0 0 0 0 -3.9660 4.2017 9.3541 C 0 0 0 0 0 0 -4.3882 5.1646 8.7208 O 0 0 0 0 0 0 -4.0940 2.8859 8.9248 N 0 0 0 0 0 0 -4.9314 2.3604 7.5286 S 0 0 0 0 0 0 -6.3170 2.8442 7.6175 O 0 0 0 0 0 0 -4.6530 0.9211 7.4150 O 0 0 0 0 0 0 -4.0834 3.2105 6.1970 C 0 0 0 0 0 0 -2.8778 2.6854 5.6964 C 0 0 0 0 0 0 -2.2029 3.3538 4.6557 C 0 0 0 0 0 0 -2.7291 4.5553 4.1188 C 0 0 0 0 0 0 -3.9508 5.0597 4.6169 C 0 0 0 0 0 0 -4.6269 4.3908 5.6564 C 0 0 0 0 0 0 -2.1084 5.2676 3.0588 N 0 0 0 0 0 0 -0.8184 5.2531 2.6796 C 0 0 0 0 0 0 0.0793 4.7031 3.3135 O 0 0 0 0 0 0 -0.5156 6.0796 1.4736 C 0 0 2 0 0 0 0.0222 7.0033 1.6770 H 0 0 0 0 0 0 -1.4937 6.0996 0.3132 C 0 0 0 0 0 0 -0.1730 5.3805 0.1633 C 0 0 2 0 0 0 0.5948 5.8461 -0.4514 H 0 0 0 0 0 0 -0.1395 3.8894 -0.0260 C 0 0 0 0 0 0 0.8306 3.1064 0.6354 C 0 0 0 0 0 0 0.8691 1.7101 0.4569 C 0 0 0 0 0 0 -0.0590 1.0836 -0.3957 C 0 0 0 0 0 0 -1.0229 1.8567 -1.0697 C 0 0 0 0 0 0 -1.0602 3.2528 -0.8870 C 0 0 0 0 0 0 -2.1985 4.0335 10.5867 H 0 0 0 0 0 0 -3.2035 5.4410 10.9459 H 0 0 0 0 0 0 -3.7253 3.8379 11.4705 H 0 0 0 0 0 0 -3.6667 2.1076 9.4161 H 0 0 0 0 0 0 -2.4799 1.7694 6.1077 H 0 0 0 0 0 0 -1.2864 2.9251 4.2762 H 0 0 0 0 0 0 -4.3757 5.9695 4.2186 H 0 0 0 0 0 0 -5.5519 4.7821 6.0558 H 0 0 0 0 0 0 -2.7064 5.8741 2.5220 H 0 0 0 0 0 0 -1.6198 7.0514 -0.1983 H 0 0 0 0 0 0 -2.3920 5.4880 0.3769 H 0 0 0 0 0 0 1.5434 3.5772 1.2981 H 0 0 0 0 0 0 1.6105 1.1214 0.9773 H 0 0 0 0 0 0 -0.0301 0.0125 -0.5331 H 0 0 0 0 0 0 -1.7334 1.3785 -1.7282 H 0 0 0 0 0 0 -1.8010 3.8346 -1.4155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01088131 > 17_R_15_20_19_18 > 20_S_22_17_19_21 > -23.9359 > 9.33623e-05 > 1 > 17_R_15_20_19_18 > 20_S_22_17_19_21 > 17_R_15_20_19_18 > 20_S_22_17_19_21 > ZINC01088131-676 $$$$ ZINC01091063 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.0523 6.5749 0.4408 C 0 0 0 0 0 0 8.7093 5.4934 1.2940 O 0 0 0 0 0 0 7.7781 4.5828 0.8450 C 0 0 0 0 0 0 7.4746 3.5065 1.7009 C 0 0 0 0 0 0 6.5339 2.5285 1.3274 C 0 0 0 0 0 0 5.8769 2.6135 0.0822 C 0 0 0 0 0 0 6.1741 3.6902 -0.7804 C 0 0 0 0 0 0 7.1168 4.6665 -0.4050 C 0 0 0 0 0 0 4.8365 1.5633 -0.3093 C 0 0 1 0 0 0 4.8508 0.7959 0.4679 H 0 0 0 0 0 0 3.4234 2.2116 -0.2725 C 0 0 0 0 0 0 2.9878 2.6050 1.1454 C 0 0 0 0 0 0 2.7667 1.7020 1.9523 O 0 0 0 0 0 0 2.8489 4.0109 1.5343 C 0 0 0 0 0 0 2.4763 4.5150 2.7547 C 0 0 0 0 0 0 2.4530 5.9411 2.7881 C 0 0 0 0 0 0 2.8085 6.5068 1.5911 C 0 0 0 0 0 0 3.1821 5.2951 0.3947 S 0 0 0 0 0 0 5.2055 0.8253 -1.6443 C 0 0 1 0 0 0 4.1349 -0.1965 -2.1029 C 0 0 0 0 0 0 3.0663 0.2034 -2.5611 O 0 0 0 0 0 0 4.3631 -1.5121 -1.9993 N 0 0 0 0 0 0 5.5328 -2.0803 -1.6736 C 0 0 0 0 0 0 5.6456 -3.2959 -1.5846 O 0 0 0 0 0 0 6.5835 -1.2681 -1.4938 N 0 0 0 0 0 0 6.5587 0.0700 -1.5527 C 0 0 0 0 0 0 7.6159 0.6956 -1.5333 O 0 0 0 0 0 0 9.4773 6.2214 -0.4996 H 0 0 0 0 0 0 8.1884 7.2077 0.2332 H 0 0 0 0 0 0 9.8042 7.1941 0.9298 H 0 0 0 0 0 0 7.9712 3.4337 2.6573 H 0 0 0 0 0 0 6.3186 1.7193 2.0102 H 0 0 0 0 0 0 5.6777 3.7815 -1.7349 H 0 0 0 0 0 0 7.3134 5.4725 -1.0944 H 0 0 0 0 0 0 2.6634 1.5054 -0.5988 H 0 0 0 0 0 0 3.3636 3.0506 -0.9623 H 0 0 0 0 0 0 2.2261 3.9084 3.6138 H 0 0 0 0 0 0 2.1820 6.4916 3.6780 H 0 0 0 0 0 0 2.8787 7.5556 1.3391 H 0 0 0 0 0 0 5.2975 1.5560 -2.4476 H 0 0 0 0 0 0 3.6010 -2.1324 -2.2249 H 0 0 0 0 0 0 7.4803 -1.7032 -1.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 19 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 M END > ZINC01091063 > 9_S_6_19_11_10 > -42.8619 > 9.79678e-05 > 1 > 9_S_6_19_11_10 > 19_ANR_9_20_26_40 > 9_S_6_19_11_10 > 19_ANR_9_20_26_40 > ZINC01091063-677 $$$$ ZINC01097629 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2271 1.3159 -9.4687 C 0 0 0 0 0 0 0.9732 2.5611 -10.0745 C 0 0 0 0 0 0 1.4149 3.7473 -9.4566 C 0 0 0 0 0 0 2.1114 3.6985 -8.2326 C 0 0 0 0 0 0 2.3644 2.4458 -7.6267 C 0 0 0 0 0 0 1.9224 1.2596 -8.2456 C 0 0 0 0 0 0 2.6379 5.2323 -7.5104 S 0 0 0 0 0 0 3.4619 4.7560 -6.0265 C 0 0 0 0 0 0 2.7333 4.6376 -4.8284 C 0 0 0 0 0 0 3.3802 4.2504 -3.6374 C 0 0 0 0 0 0 4.7695 3.9877 -3.6648 C 0 0 0 0 0 0 5.5107 4.1110 -4.8631 C 0 0 0 0 0 0 4.8437 4.5000 -6.0461 C 0 0 0 0 0 0 6.9587 3.8331 -4.8798 N 0 3 0 0 0 0 7.5470 3.8999 -5.9540 O 0 0 0 0 0 0 7.5076 3.5463 -3.8212 O 0 5 0 0 0 0 2.6397 4.1371 -2.5136 N 0 0 0 0 0 0 3.1504 3.6539 -1.2391 C 0 0 1 0 0 0 4.0339 4.2528 -1.0076 H 0 0 0 0 0 0 2.1144 3.8498 -0.1065 C 0 0 0 0 0 0 0.9565 2.8599 -0.2805 C 0 0 1 0 0 0 0.4123 3.0712 -1.2022 H 0 0 0 0 0 0 1.5127 1.4386 -0.3100 C 0 0 2 0 0 0 2.0057 1.2040 0.6358 H 0 0 0 0 0 0 2.5317 1.3355 -1.4567 C 0 0 0 0 0 0 3.5571 2.3130 -1.2772 O 0 0 0 0 0 0 0.4229 0.5543 -0.4985 O 0 0 0 0 0 0 0.0503 2.9266 0.7972 O 0 0 0 0 0 0 0.8893 0.4051 -9.9425 H 0 0 0 0 0 0 0.4405 2.6083 -11.0133 H 0 0 0 0 0 0 1.2189 4.7012 -9.9245 H 0 0 0 0 0 0 2.8937 2.3646 -6.6909 H 0 0 0 0 0 0 2.1181 0.3041 -7.7810 H 0 0 0 0 0 0 1.6732 4.8464 -4.8383 H 0 0 0 0 0 0 5.2859 3.6770 -2.7684 H 0 0 0 0 0 0 5.3903 4.5997 -6.9732 H 0 0 0 0 0 0 1.6348 4.1537 -2.6179 H 0 0 0 0 0 0 1.7632 4.8824 -0.1034 H 0 0 0 0 0 0 2.6166 3.6791 0.8469 H 0 0 0 0 0 0 2.9908 0.3469 -1.4707 H 0 0 0 0 0 0 2.0494 1.4740 -2.4256 H 0 0 0 0 0 0 0.7555 -0.3312 -0.4799 H 0 0 0 0 0 0 -0.4577 2.1251 0.7314 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC01097629 > 18_R_26_17_20_19 > 21_S_28_23_20_22 > 23_S_27_21_25_24 > 5.62163 > 8.99101e-05 > 1 > 18_R_26_17_20_19 > 21_S_28_23_20_22 > 23_S_27_21_25_24 > 18_R_26_17_20_19 > 21_S_28_23_20_22 > 23_S_27_21_25_24 > ZINC01097629-678 $$$$ ZINC01111842 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 3.8816 5.8250 0.9148 C 0 0 0 0 0 0 3.7030 5.0968 2.1068 C 0 0 0 0 0 0 3.5628 3.6961 2.0631 C 0 0 0 0 0 0 3.5995 3.0186 0.8264 C 0 0 0 0 0 0 3.7805 3.7511 -0.3664 C 0 0 0 0 0 0 3.9207 5.1517 -0.3214 C 0 0 0 0 0 0 3.4393 1.5094 0.7812 C 0 0 0 0 0 0 1.9954 1.0347 1.0492 C 0 0 0 0 0 0 0.9668 1.6837 0.1027 C 0 0 0 0 0 0 -0.4595 1.1627 0.3564 C 0 0 0 0 0 0 -0.5129 -0.3105 0.3146 N 0 0 0 0 0 0 0.4556 -0.9945 1.1907 C 0 0 0 0 0 0 1.8895 -0.4962 0.9382 C 0 0 0 0 0 0 -1.1256 -1.1148 -1.0964 S 0 0 0 0 0 0 -1.2933 -2.5349 -0.7555 O 0 0 0 0 0 0 -2.2577 -0.3217 -1.5967 O 0 0 0 0 0 0 0.2182 -0.9718 -2.2682 C 0 0 0 0 0 0 1.1957 -2.0005 -2.3429 C 0 0 0 0 0 0 2.2843 -1.8961 -3.2428 C 0 0 0 0 0 0 2.3345 -0.7425 -4.0424 C 0 0 0 0 0 0 1.3736 0.2465 -3.9762 C 0 0 0 0 0 0 0.2809 0.1708 -3.1002 C 0 0 0 0 0 0 1.7500 1.2247 -4.9001 N 0 0 0 0 0 0 1.2400 2.0729 -5.0891 H 0 0 0 0 0 0 2.8896 0.8599 -5.5084 C 0 0 0 0 0 0 3.4880 1.4978 -6.3625 O 0 0 0 0 0 0 3.2580 -0.3283 -5.0038 N 0 0 0 0 0 0 4.0772 -0.8442 -5.2822 H 0 0 0 0 0 0 3.9901 6.8995 0.9487 H 0 0 0 0 0 0 3.6742 5.6133 3.0554 H 0 0 0 0 0 0 3.4255 3.1449 2.9822 H 0 0 0 0 0 0 3.8109 3.2452 -1.3207 H 0 0 0 0 0 0 4.0595 5.7102 -1.2360 H 0 0 0 0 0 0 4.1173 1.0713 1.5151 H 0 0 0 0 0 0 3.7758 1.1461 -0.1909 H 0 0 0 0 0 0 1.7318 1.3189 2.0691 H 0 0 0 0 0 0 1.2564 1.5050 -0.9314 H 0 0 0 0 0 0 0.9678 2.7671 0.2298 H 0 0 0 0 0 0 -1.1578 1.5873 -0.3659 H 0 0 0 0 0 0 -0.8032 1.4926 1.3374 H 0 0 0 0 0 0 0.1750 -0.8065 2.2278 H 0 0 0 0 0 0 0.3935 -2.0746 1.0521 H 0 0 0 0 0 0 2.5636 -0.9674 1.6547 H 0 0 0 0 0 0 2.2248 -0.8188 -0.0467 H 0 0 0 0 0 0 1.1025 -2.8627 -1.6979 H 0 0 0 0 0 0 3.0380 -2.6675 -3.3069 H 0 0 0 0 0 0 -0.4726 0.9426 -3.0417 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC01111842 > -5.28004 > 0.000104012 > 1 > ZINC01111842-679 $$$$ ZINC01118516 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.8247 -5.0163 3.5831 C 0 0 0 0 0 0 1.1224 -4.4371 4.6726 O 0 0 0 0 0 0 0.9616 -3.0691 4.6894 C 0 0 0 0 0 0 1.4484 -2.1965 3.6856 C 0 0 0 0 0 0 1.2367 -0.8089 3.7876 C 0 0 0 0 0 0 0.5385 -0.2767 4.8878 C 0 0 0 0 0 0 0.0432 -1.1325 5.9003 C 0 0 0 0 0 0 0.2646 -2.5237 5.7855 C 0 0 0 0 0 0 -0.7017 -0.6110 7.0829 C 0 0 0 0 0 0 -1.1225 -1.3348 7.9894 O 0 0 0 0 0 0 -0.8775 0.7308 7.0397 O 0 0 0 0 0 0 -1.4756 1.3686 8.0966 C 0 0 0 0 0 0 -2.8260 1.7566 7.9940 C 0 0 0 0 0 0 -3.4519 2.4330 9.0560 C 0 0 0 0 0 0 -2.7259 2.7521 10.2227 C 0 0 0 0 0 0 -1.3722 2.3672 10.3185 C 0 0 0 0 0 0 -0.7293 1.6835 9.2558 C 0 0 0 0 0 0 0.5973 1.3038 9.2767 O 0 0 0 0 0 0 1.3359 1.4969 10.4732 C 0 0 0 0 0 0 -3.3530 3.4379 11.3657 C 0 0 0 0 0 0 -4.0721 4.5892 11.4092 C 0 0 0 0 0 0 -4.2769 5.4999 10.2617 C 0 0 0 0 0 0 -3.8039 5.3532 9.1368 O 0 0 0 0 0 0 -5.0396 6.5826 10.4821 N 0 0 0 0 0 0 -5.6084 6.9407 11.6395 C 0 0 0 0 0 0 -6.2880 7.9544 11.7363 O 0 0 0 0 0 0 -5.3914 6.1370 12.6874 N 0 0 0 0 0 0 -4.6717 5.0045 12.6907 C 0 0 0 0 0 0 -4.5608 4.3791 13.7453 O 0 0 0 0 0 0 2.8507 -4.6497 3.5302 H 0 0 0 0 0 0 1.3207 -4.8217 2.6354 H 0 0 0 0 0 0 1.8678 -6.0971 3.7171 H 0 0 0 0 0 0 1.9881 -2.5663 2.8277 H 0 0 0 0 0 0 1.6126 -0.1495 3.0189 H 0 0 0 0 0 0 0.3926 0.7928 4.9427 H 0 0 0 0 0 0 -0.1050 -3.1925 6.5504 H 0 0 0 0 0 0 -3.3855 1.5274 7.0993 H 0 0 0 0 0 0 -4.4914 2.7116 8.9636 H 0 0 0 0 0 0 -0.8361 2.6175 11.2206 H 0 0 0 0 0 0 0.8786 0.9729 11.3138 H 0 0 0 0 0 0 2.3408 1.0953 10.3430 H 0 0 0 0 0 0 1.4334 2.5560 10.7147 H 0 0 0 0 0 0 -3.2689 2.8730 12.2842 H 0 0 0 0 0 0 -5.1872 7.1956 9.6958 H 0 0 0 0 0 0 -5.8098 6.4099 13.5626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 M END > ZINC01118516 > -33.3356 > 5.05802e-05 > 1 > ZINC01118516-680 $$$$ ZINC01121013 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.7577 0.0725 -2.1526 C 0 0 0 0 0 0 -5.3878 0.4201 -2.2888 O 0 0 0 0 0 0 -4.7318 0.9213 -1.1861 C 0 0 0 0 0 0 -5.3195 1.0744 0.0919 C 0 0 0 0 0 0 -4.5703 1.5938 1.1651 C 0 0 0 0 0 0 -3.2154 1.9694 0.9886 C 0 0 0 0 0 0 -2.6307 1.8135 -0.2895 C 0 0 0 0 0 0 -3.3877 1.2975 -1.3595 C 0 0 0 0 0 0 -1.2343 2.1657 -0.5284 C 0 0 0 0 0 0 -0.0750 1.3419 -0.3835 C 0 0 0 0 0 0 0.9222 2.1766 -0.7620 C 0 0 0 0 0 0 0.4131 3.3924 -1.1191 N 0 0 0 0 0 0 0.9336 4.1955 -1.4422 H 0 0 0 0 0 0 -0.9324 3.3851 -0.9901 N 0 0 0 0 0 0 2.2262 1.8092 -0.7927 O 0 0 0 0 0 0 2.5634 0.5513 -0.3360 C 0 0 0 0 0 0 1.6314 -0.3527 0.0738 C 0 0 0 0 0 0 0.1249 -0.0888 0.0286 C 0 0 1 0 0 0 -0.2843 -0.7501 -0.7352 H 0 0 0 0 0 0 -0.5472 -0.3999 1.3289 C 0 0 0 0 0 0 -1.6988 -1.0609 1.6565 C 0 0 0 0 0 0 -1.7887 -1.0323 3.0758 C 0 0 0 0 0 0 -0.6862 -0.3525 3.5092 C 0 0 0 0 0 0 0.0805 0.0401 2.4564 O 0 0 0 0 0 0 2.0135 -1.6403 0.5605 C 0 0 0 0 0 0 2.3648 -2.6847 0.9206 N 0 0 0 0 0 0 3.9335 0.3517 -0.3411 N 0 0 0 0 0 0 -2.4259 2.4747 2.0011 O 0 0 0 0 0 0 -2.9751 2.5711 3.3055 C 0 0 0 0 0 0 -6.8952 -0.7276 -1.4241 H 0 0 0 0 0 0 -7.3607 0.9341 -1.8628 H 0 0 0 0 0 0 -7.1346 -0.2859 -3.1104 H 0 0 0 0 0 0 -6.3466 0.8018 0.2772 H 0 0 0 0 0 0 -5.0619 1.6939 2.1197 H 0 0 0 0 0 0 -2.9262 1.1917 -2.3301 H 0 0 0 0 0 0 -2.3936 -1.5048 0.9583 H 0 0 0 0 0 0 -2.5633 -1.4525 3.7003 H 0 0 0 0 0 0 -0.3105 -0.0704 4.4822 H 0 0 0 0 0 0 4.3720 -0.4840 0.0258 H 0 0 0 0 0 0 4.5677 1.0930 -0.6057 H 0 0 0 0 0 0 -3.8164 3.2647 3.3325 H 0 0 0 0 0 0 -3.2944 1.5967 3.6772 H 0 0 0 0 0 0 -2.2131 2.9491 3.9867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 14 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 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 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 25 26 3 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC01121013 > 18_R_20_10_17_19 > 46.6981 > 3.90512e-05 > 1 > 18_R_20_10_17_19 > 18_R_20_10_17_19 > ZINC01121013-681 $$$$ ZINC01121015 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.8846 -2.4590 2.2431 C 0 0 0 0 0 0 1.8981 -1.0452 2.3733 O 0 0 0 0 0 0 1.6105 -0.2873 1.2597 C 0 0 0 0 0 0 1.3434 -0.8215 -0.0231 C 0 0 0 0 0 0 1.0615 0.0313 -1.1075 C 0 0 0 0 0 0 1.0431 1.4379 -0.9378 C 0 0 0 0 0 0 1.3121 1.9686 0.3450 C 0 0 0 0 0 0 1.5888 1.1091 1.4262 C 0 0 0 0 0 0 1.3254 3.4097 0.5778 C 0 0 0 0 0 0 2.4233 4.3172 0.4564 C 0 0 0 0 0 0 1.8642 5.4973 0.8156 C 0 0 0 0 0 0 0.5497 5.3200 1.1406 N 0 0 0 0 0 0 -0.1002 6.0311 1.4443 H 0 0 0 0 0 0 0.2136 4.0173 1.0090 N 0 0 0 0 0 0 2.5540 6.6629 0.8584 O 0 0 0 0 0 0 3.8674 6.6629 0.4345 C 0 0 0 0 0 0 4.5109 5.5278 0.0459 C 0 0 0 0 0 0 3.8671 4.1402 0.0812 C 0 0 2 0 0 0 4.3814 3.5780 0.8607 H 0 0 0 0 0 0 4.0273 3.4047 -1.2121 C 0 0 0 0 0 0 4.3775 2.1204 -1.5253 C 0 0 0 0 0 0 4.3624 2.0344 -2.9450 C 0 0 0 0 0 0 4.0004 3.2729 -3.3932 C 0 0 0 0 0 0 3.7921 4.1195 -2.3491 O 0 0 0 0 0 0 5.8654 5.5634 -0.4071 C 0 0 0 0 0 0 6.9737 5.6324 -0.7398 N 0 0 0 0 0 0 4.4128 7.9355 0.4477 N 0 0 0 0 0 0 0.7837 2.3263 -1.9612 O 0 0 0 0 0 0 0.5819 1.8145 -3.2687 C 0 0 0 0 0 0 0.9043 -2.8213 1.9303 H 0 0 0 0 0 0 2.6404 -2.8011 1.5350 H 0 0 0 0 0 0 2.1097 -2.9112 3.2089 H 0 0 0 0 0 0 1.3470 -1.8851 -0.2036 H 0 0 0 0 0 0 0.8623 -0.4224 -2.0654 H 0 0 0 0 0 0 1.7854 1.5322 2.4002 H 0 0 0 0 0 0 4.6099 1.3379 -0.8174 H 0 0 0 0 0 0 4.5846 1.1749 -3.5602 H 0 0 0 0 0 0 3.8491 3.7040 -4.3723 H 0 0 0 0 0 0 5.3421 8.1424 0.1030 H 0 0 0 0 0 0 3.8533 8.7403 0.6946 H 0 0 0 0 0 0 0.4301 2.6451 -3.9578 H 0 0 0 0 0 0 1.4503 1.2535 -3.6163 H 0 0 0 0 0 0 -0.3039 1.1800 -3.3152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 14 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 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 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 25 26 3 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC01121015 > 18_S_20_10_17_19 > 46.6981 > 9.15965e-05 > 1 > 18_S_20_10_17_19 > 18_S_20_10_17_19 > ZINC01121015-682 $$$$ ZINC01122918 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.5476 2.0190 -6.0851 C 0 0 0 0 0 0 4.4377 1.2323 -5.6759 O 0 0 0 0 0 0 4.0727 1.2603 -4.3482 C 0 0 0 0 0 0 4.7397 2.0185 -3.3562 C 0 0 0 0 0 0 4.2928 1.9820 -2.0226 C 0 0 0 0 0 0 3.1816 1.1921 -1.6674 C 0 0 0 0 0 0 2.4942 0.4281 -2.6406 C 0 0 0 0 0 0 2.9606 0.4755 -3.9800 C 0 0 0 0 0 0 1.4069 -0.3253 -2.2438 O 0 0 0 0 0 0 0.6478 -0.9993 -3.2372 C 0 0 0 0 0 0 2.6523 1.1949 0.0503 S 0 0 0 0 0 0 3.3479 2.2674 0.7820 O 0 0 0 0 0 0 2.6443 -0.1844 0.5664 O 0 0 0 0 0 0 1.0008 1.6702 -0.0239 N 0 0 0 0 0 0 -0.0956 0.8803 0.2533 C 0 0 0 0 0 0 -1.1928 1.6596 0.0232 C 0 0 0 0 0 0 -0.6440 2.9030 -0.4016 C 0 0 0 0 0 0 0.6680 2.9199 -0.4364 N 0 0 0 0 0 0 -1.3525 3.9654 -0.7759 N 0 0 0 0 0 0 -2.6055 1.2668 0.1773 C 0 0 0 0 0 0 -3.0285 -0.0301 -0.1929 C 0 0 0 0 0 0 -4.3743 -0.4199 -0.0461 C 0 0 0 0 0 0 -5.3152 0.4829 0.4798 C 0 0 0 0 0 0 -4.9078 1.7735 0.8606 C 0 0 0 0 0 0 -3.5615 2.1604 0.7115 C 0 0 0 0 0 0 -6.6082 0.1096 0.6209 F 0 0 0 0 0 0 5.7035 1.8913 -7.1563 H 0 0 0 0 0 0 5.3737 3.0802 -5.9021 H 0 0 0 0 0 0 6.4637 1.7096 -5.5802 H 0 0 0 0 0 0 5.5936 2.6361 -3.5902 H 0 0 0 0 0 0 4.7986 2.5636 -1.2654 H 0 0 0 0 0 0 2.4784 -0.0894 -4.7625 H 0 0 0 0 0 0 0.2505 -0.3037 -3.9778 H 0 0 0 0 0 0 1.2392 -1.7662 -3.7392 H 0 0 0 0 0 0 -0.2002 -1.4950 -2.7647 H 0 0 0 0 0 0 0.0119 -0.1426 0.5817 H 0 0 0 0 0 0 -0.8711 4.7479 -1.1911 H 0 0 0 0 0 0 -2.3395 3.8771 -0.9599 H 0 0 0 0 0 0 -2.3195 -0.7353 -0.6014 H 0 0 0 0 0 0 -4.6893 -1.4114 -0.3354 H 0 0 0 0 0 0 -5.6300 2.4630 1.2720 H 0 0 0 0 0 0 -3.2610 3.1500 1.0250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01122918 > 10.7165 > 0.000116229 > 1 > ZINC01122918-683 $$$$ ZINC01123416 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.8649 -5.1159 -0.9220 C 0 0 0 0 0 0 -5.4477 -3.8349 -0.2288 C 0 0 0 0 0 0 -4.1097 -3.3952 -0.2783 C 0 0 0 0 0 0 -3.7337 -2.2029 0.3706 C 0 0 0 0 0 0 -4.6830 -1.4279 1.0742 C 0 0 0 0 0 0 -6.0193 -1.8853 1.1227 C 0 0 0 0 0 0 -6.4020 -3.0757 0.4765 C 0 0 0 0 0 0 -7.6900 -3.4893 0.5353 F 0 0 0 0 0 0 -4.2708 -0.1843 1.7523 C 0 0 0 0 0 0 -3.0984 0.0362 2.4163 C 0 0 0 0 0 0 -3.1560 1.3351 2.8767 N 0 0 0 0 0 0 -4.3042 1.9725 2.5332 N 0 0 0 0 0 0 -4.9625 1.0557 1.8631 C 0 0 0 0 0 0 -6.1498 1.3230 1.3247 N 0 0 0 0 0 0 -1.9289 2.1700 3.7465 S 0 0 0 0 0 0 -0.8613 1.1804 3.9710 O 0 0 0 0 0 0 -2.6083 2.8133 4.8840 O 0 0 0 0 0 0 -1.3540 3.4241 2.5946 C 0 0 0 0 0 0 -1.3813 4.7715 3.0107 C 0 0 0 0 0 0 -0.9477 5.7879 2.1397 C 0 0 0 0 0 0 -0.4880 5.4531 0.8531 C 0 0 0 0 0 0 -0.4626 4.1077 0.4348 C 0 0 0 0 0 0 -0.8983 3.0700 1.3000 C 0 0 0 0 0 0 -0.8957 1.7371 0.9406 O 0 0 0 0 0 0 -0.5957 1.3962 -0.4049 C 0 0 0 0 0 0 -6.6452 -4.9092 -1.6550 H 0 0 0 0 0 0 -5.0274 -5.5866 -1.4369 H 0 0 0 0 0 0 -6.2613 -5.8241 -0.1938 H 0 0 0 0 0 0 -3.3661 -3.9684 -0.8127 H 0 0 0 0 0 0 -2.7040 -1.8798 0.3186 H 0 0 0 0 0 0 -6.7651 -1.3299 1.6719 H 0 0 0 0 0 0 -2.2411 -0.5930 2.6032 H 0 0 0 0 0 0 -6.5866 0.6833 0.6800 H 0 0 0 0 0 0 -6.5227 2.2579 1.3841 H 0 0 0 0 0 0 -1.7401 5.0191 3.9995 H 0 0 0 0 0 0 -0.9699 6.8206 2.4584 H 0 0 0 0 0 0 -0.1539 6.2320 0.1821 H 0 0 0 0 0 0 -0.1002 3.8994 -0.5601 H 0 0 0 0 0 0 -0.7156 0.3208 -0.5367 H 0 0 0 0 0 0 0.4352 1.6458 -0.6591 H 0 0 0 0 0 0 -1.2726 1.8900 -1.1036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01123416 > 12.8244 > 0.000101252 > 1 > ZINC01123416-684 $$$$ ZINC01123502 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.3786 -6.1219 6.5034 C 0 0 0 0 0 0 -5.5293 -5.2898 5.2288 C 0 0 0 0 0 0 -5.5045 -3.9155 5.5871 O 0 0 0 0 0 0 -5.6241 -2.9756 4.5878 C 0 0 0 0 0 0 -5.5915 -1.6222 4.9843 C 0 0 0 0 0 0 -5.7045 -0.5881 4.0339 C 0 0 0 0 0 0 -5.8520 -0.9106 2.6713 C 0 0 0 0 0 0 -5.8898 -2.2556 2.2581 C 0 0 0 0 0 0 -5.7749 -3.2869 3.2119 C 0 0 0 0 0 0 -5.9925 0.3918 1.4486 S 0 0 0 0 0 0 -6.1551 1.6871 2.1300 O 0 0 0 0 0 0 -6.9129 -0.0313 0.3810 O 0 0 0 0 0 0 -4.4302 0.4515 0.7313 N 0 0 0 0 0 0 -3.5098 1.4736 0.8415 C 0 0 0 0 0 0 -2.4119 1.0739 0.1344 C 0 0 0 0 0 0 -2.7801 -0.2045 -0.3730 C 0 0 0 0 0 0 -3.9809 -0.5918 -0.0117 N 0 0 0 0 0 0 -2.0216 -0.9671 -1.1556 N 0 0 0 0 0 0 -1.1535 1.8215 -0.0452 C 0 0 0 0 0 0 0.0983 1.1649 -0.0276 C 0 0 0 0 0 0 1.2961 1.8880 -0.1913 C 0 0 0 0 0 0 1.2574 3.2818 -0.3721 C 0 0 0 0 0 0 0.0204 3.9500 -0.3858 C 0 0 0 0 0 0 -1.1755 3.2239 -0.2206 C 0 0 0 0 0 0 2.4068 3.9780 -0.5298 F 0 0 0 0 0 0 -5.3920 -7.1882 6.2781 H 0 0 0 0 0 0 -4.4383 -5.8967 7.0070 H 0 0 0 0 0 0 -6.1902 -5.9159 7.2015 H 0 0 0 0 0 0 -6.4713 -5.5390 4.7377 H 0 0 0 0 0 0 -4.7128 -5.5198 4.5424 H 0 0 0 0 0 0 -5.4789 -1.3789 6.0311 H 0 0 0 0 0 0 -5.6812 0.4459 4.3459 H 0 0 0 0 0 0 -5.9991 -2.4846 1.2071 H 0 0 0 0 0 0 -5.8039 -4.3071 2.8608 H 0 0 0 0 0 0 -3.7189 2.3696 1.4068 H 0 0 0 0 0 0 -1.2656 -0.5260 -1.6564 H 0 0 0 0 0 0 -2.4817 -1.7281 -1.6311 H 0 0 0 0 0 0 0.1470 0.0961 0.1253 H 0 0 0 0 0 0 2.2472 1.3770 -0.1745 H 0 0 0 0 0 0 -0.0069 5.0206 -0.5244 H 0 0 0 0 0 0 -2.1166 3.7540 -0.2393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01123502 > -4.25388 > 7.29832e-05 > 1 > ZINC01123502-685 $$$$ ZINC01125011 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.7361 13.0757 -2.3974 C 0 0 0 0 0 0 -3.4497 12.5470 -1.1701 C 0 0 0 0 0 0 -4.3325 13.3775 -0.4523 C 0 0 0 0 0 0 -4.9908 12.8822 0.6884 C 0 0 0 0 0 0 -4.7697 11.5589 1.1167 C 0 0 0 0 0 0 -3.8819 10.7151 0.4037 C 0 0 0 0 0 0 -3.2286 11.2234 -0.7374 C 0 0 0 0 0 0 -3.6046 9.4114 0.7500 O 0 0 0 0 0 0 -4.2580 8.8648 1.8969 C 0 0 0 0 0 0 -3.8109 7.4153 2.0997 C 0 0 0 0 0 0 -4.1943 6.7951 3.0893 O 0 0 0 0 0 0 -2.9995 6.9207 1.1510 N 0 0 0 0 0 0 -2.3746 5.6465 1.0479 C 0 0 0 0 0 0 -2.9135 4.5021 1.6713 C 0 0 0 0 0 0 -2.2876 3.2561 1.5246 C 0 0 0 0 0 0 -1.1184 3.1014 0.7522 C 0 0 0 0 0 0 -0.5880 4.2547 0.1185 C 0 0 0 0 0 0 -1.2039 5.5338 0.2538 C 0 0 0 0 0 0 -0.6018 6.6282 -0.4111 C 0 0 0 0 0 0 0.5579 6.4656 -1.1824 C 0 0 0 0 0 0 1.1409 5.1962 -1.3008 C 0 0 0 0 0 0 0.5876 4.0684 -0.6573 C 0 0 0 0 0 0 1.2271 2.7104 -0.7900 C 0 0 0 0 0 0 2.2433 2.5448 -1.4609 O 0 0 0 0 0 0 0.6452 1.6901 -0.1496 N 0 0 0 0 0 0 -0.4589 1.7548 0.6031 C 0 0 0 0 0 0 -0.9163 0.7533 1.1486 O 0 0 0 0 0 0 -3.3269 13.8487 -2.8899 H 0 0 0 0 0 0 -1.7739 13.5050 -2.1173 H 0 0 0 0 0 0 -2.5599 12.2778 -3.1195 H 0 0 0 0 0 0 -4.5080 14.3951 -0.7717 H 0 0 0 0 0 0 -5.6680 13.5199 1.2378 H 0 0 0 0 0 0 -5.2942 11.2189 1.9964 H 0 0 0 0 0 0 -2.5499 10.5861 -1.2849 H 0 0 0 0 0 0 -5.3413 8.8789 1.7684 H 0 0 0 0 0 0 -4.0058 9.4343 2.7927 H 0 0 0 0 0 0 -2.7510 7.6054 0.4522 H 0 0 0 0 0 0 -3.8157 4.5538 2.2629 H 0 0 0 0 0 0 -2.7192 2.3948 2.0158 H 0 0 0 0 0 0 -1.0193 7.6205 -0.3339 H 0 0 0 0 0 0 1.0031 7.3148 -1.6811 H 0 0 0 0 0 0 2.0362 5.0823 -1.8970 H 0 0 0 0 0 0 1.0776 0.7893 -0.2428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC01125011 > -7.07523 > 0.000124643 > 1 > ZINC01125011-686 $$$$ ZINC01125293 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -1.0220 1.9967 -1.3042 C 0 0 0 0 0 0 -0.9467 3.4034 -1.2765 C 0 0 0 0 0 0 0.1413 3.9996 -0.6195 C 0 0 0 0 0 0 1.1203 3.2107 -0.0095 C 0 0 0 0 0 0 2.1412 3.9404 0.6013 C 0 0 0 0 0 0 3.1906 3.2803 1.2556 C 0 0 0 0 0 0 3.1883 1.8712 1.2730 C 0 0 0 0 0 0 2.1552 1.1240 0.6445 C 0 0 0 0 0 0 1.0809 1.7973 -0.0110 C 0 0 0 0 0 0 -0.0243 1.2102 -0.6836 C 0 0 0 0 0 0 2.2182 -0.3769 0.7085 C 0 0 0 0 0 0 1.2356 -1.0483 1.0179 O 0 0 0 0 0 0 3.4120 -0.8838 0.3562 N 0 0 0 0 0 0 3.8342 -2.2391 0.3112 C 0 0 0 0 0 0 4.9512 -2.5445 -0.4983 C 0 0 0 0 0 0 5.4350 -3.8656 -0.5769 C 0 0 0 0 0 0 4.8091 -4.8833 0.1653 C 0 0 0 0 0 0 3.7031 -4.5932 0.9856 C 0 0 0 0 0 0 3.2184 -3.2720 1.0623 C 0 0 0 0 0 0 5.4319 -6.5576 0.0430 S 0 0 0 0 0 0 6.8955 -6.5445 0.1590 O 0 0 0 0 0 0 4.6040 -7.4357 0.8794 O 0 0 0 0 0 0 5.0747 -6.9676 -1.5660 N 0 0 0 0 0 0 1.8347 5.4072 0.4001 C 0 0 0 0 0 0 0.5242 5.4458 -0.4034 C 0 0 0 0 0 0 -1.8502 1.5134 -1.8017 H 0 0 0 0 0 0 -1.7081 4.0073 -1.7481 H 0 0 0 0 0 0 3.9771 3.8398 1.7412 H 0 0 0 0 0 0 3.9855 1.3606 1.7944 H 0 0 0 0 0 0 -0.1275 0.1363 -0.7301 H 0 0 0 0 0 0 4.0670 -0.1949 0.0230 H 0 0 0 0 0 0 5.4429 -1.7726 -1.0728 H 0 0 0 0 0 0 6.2843 -4.1112 -1.1984 H 0 0 0 0 0 0 3.2336 -5.3815 1.5562 H 0 0 0 0 0 0 2.3770 -3.0734 1.7102 H 0 0 0 0 0 0 5.6002 -7.8069 -1.8000 H 0 0 0 0 0 0 4.0750 -7.1412 -1.6410 H 0 0 0 0 0 0 1.7243 5.8999 1.3664 H 0 0 0 0 0 0 2.6496 5.8885 -0.1413 H 0 0 0 0 0 0 -0.2650 5.9620 0.1439 H 0 0 0 0 0 0 0.6590 5.9427 -1.3645 H 0 0 0 0 0 0 1 10 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 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 24 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 11 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01125293 > 16.5769 > 0.000106967 > 1 > ZINC01125293-687 $$$$ ZINC01127103 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.3666 -5.0479 6.9315 C 0 0 0 0 0 0 -1.9354 -3.6365 7.1813 C 0 0 0 0 0 0 -1.3175 -3.0678 8.4747 C 0 0 0 0 0 0 -3.4698 -3.7370 7.3590 C 0 0 0 0 0 0 -1.5262 -2.7262 5.9970 C 0 0 0 0 0 0 -0.3321 -2.5534 5.7606 O 0 0 0 0 0 0 -2.5130 -2.1473 5.2905 N 0 0 0 0 0 0 -2.4189 -1.2837 4.1653 C 0 0 0 0 0 0 -3.4990 -0.4095 3.9211 C 0 0 0 0 0 0 -3.4719 0.4644 2.8178 C 0 0 0 0 0 0 -2.3721 0.4605 1.9401 C 0 0 0 0 0 0 -1.2999 -0.4306 2.1526 C 0 0 0 0 0 0 -1.3239 -1.2949 3.2668 C 0 0 0 0 0 0 -0.2452 -0.4494 1.3210 N 0 0 0 0 0 0 -0.1938 -1.1154 -0.2667 S 0 0 0 0 0 0 -0.4202 -2.5566 -0.0910 O 0 0 0 0 0 0 1.0498 -0.5997 -0.8552 O 0 0 0 0 0 0 -1.5960 -0.3865 -1.1094 C 0 0 0 0 0 0 -2.8280 -1.0670 -1.1359 C 0 0 0 0 0 0 -3.9361 -0.4792 -1.7806 C 0 0 0 0 0 0 -3.8214 0.7888 -2.4020 C 0 0 0 0 0 0 -2.5728 1.4573 -2.3664 C 0 0 0 0 0 0 -1.4623 0.8734 -1.7220 C 0 0 0 0 0 0 -4.9857 1.4050 -3.0729 N 0 3 0 0 0 0 -4.8357 2.5033 -3.5979 O 0 0 0 0 0 0 -6.0478 0.7915 -3.0662 O 0 5 0 0 0 0 -0.2797 -5.0305 6.8328 H 0 0 0 0 0 0 -1.6057 -5.7265 7.7505 H 0 0 0 0 0 0 -1.7670 -5.4832 6.0150 H 0 0 0 0 0 0 -1.6793 -2.0596 8.6806 H 0 0 0 0 0 0 -1.5580 -3.6874 9.3389 H 0 0 0 0 0 0 -0.2293 -3.0134 8.4090 H 0 0 0 0 0 0 -3.9553 -4.1561 6.4762 H 0 0 0 0 0 0 -3.7206 -4.3899 8.1959 H 0 0 0 0 0 0 -3.9201 -2.7661 7.5709 H 0 0 0 0 0 0 -3.4369 -2.3118 5.6550 H 0 0 0 0 0 0 -4.3502 -0.3890 4.5864 H 0 0 0 0 0 0 -4.2934 1.1451 2.6482 H 0 0 0 0 0 0 -2.3568 1.1507 1.1095 H 0 0 0 0 0 0 -0.5022 -1.9807 3.4140 H 0 0 0 0 0 0 0.6095 -0.7087 1.7886 H 0 0 0 0 0 0 -2.9145 -2.0324 -0.6573 H 0 0 0 0 0 0 -4.8796 -1.0064 -1.7968 H 0 0 0 0 0 0 -2.4638 2.4250 -2.8359 H 0 0 0 0 0 0 -0.5087 1.3818 -1.6913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01127103 > 5.86509 > 0.000158729 > 1 > ZINC01127103-688 $$$$ ZINC01128417 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.1568 0.4274 1.6008 C 0 0 0 0 0 0 3.1921 1.4918 1.1068 C 0 0 0 0 0 0 3.1240 1.8032 -0.2133 C 0 0 0 0 0 0 2.3347 2.8394 -0.9080 C 0 0 0 0 0 0 1.6595 2.4964 -2.0982 C 0 0 0 0 0 0 0.8691 3.4476 -2.7724 C 0 0 0 0 0 0 0.7500 4.7540 -2.2621 C 0 0 0 0 0 0 1.4275 5.1089 -1.0807 C 0 0 0 0 0 0 2.2187 4.1572 -0.4093 C 0 0 0 0 0 0 2.3553 2.1183 2.1299 C 0 0 0 0 0 0 2.7694 2.4524 3.2375 O 0 0 0 0 0 0 1.0722 2.2339 1.7454 N 0 0 0 0 0 0 -0.0100 2.8501 2.4231 C 0 0 0 0 0 0 -0.1176 2.8883 3.8348 C 0 0 0 0 0 0 -1.2315 3.4999 4.4439 C 0 0 0 0 0 0 -2.2425 4.0643 3.6434 C 0 0 0 0 0 0 -2.1499 4.0229 2.2396 C 0 0 0 0 0 0 -1.0362 3.4109 1.6311 C 0 0 0 0 0 0 -3.6680 4.8451 4.4029 S 0 0 0 0 0 0 -3.4886 4.8782 5.8618 O 0 0 0 0 0 0 -3.9778 6.0798 3.6672 O 0 0 0 0 0 0 -4.9589 3.7710 4.0713 N 0 0 0 0 0 0 -4.9795 2.4173 4.3870 C 0 0 0 0 0 0 -3.9711 1.7658 4.6397 O 0 0 0 0 0 0 -6.3596 1.7751 4.4041 C 0 0 0 0 0 0 3.6136 -0.3683 2.1119 H 0 0 0 0 0 0 4.7278 -0.0193 0.7870 H 0 0 0 0 0 0 4.8634 0.8616 2.3096 H 0 0 0 0 0 0 3.7703 1.2445 -0.8747 H 0 0 0 0 0 0 1.7401 1.4957 -2.4986 H 0 0 0 0 0 0 0.3551 3.1752 -3.6831 H 0 0 0 0 0 0 0.1458 5.4856 -2.7797 H 0 0 0 0 0 0 1.3445 6.1129 -0.6893 H 0 0 0 0 0 0 2.7379 4.4484 0.4934 H 0 0 0 0 0 0 0.9141 1.9849 0.7813 H 0 0 0 0 0 0 0.6401 2.4470 4.4661 H 0 0 0 0 0 0 -1.3207 3.5278 5.5202 H 0 0 0 0 0 0 -2.9326 4.4658 1.6418 H 0 0 0 0 0 0 -0.9696 3.3889 0.5524 H 0 0 0 0 0 0 -5.8198 4.2914 3.9383 H 0 0 0 0 0 0 -6.9860 2.2380 5.1664 H 0 0 0 0 0 0 -6.8445 1.8792 3.4339 H 0 0 0 0 0 0 -6.2769 0.7120 4.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01128417 > -24.2698 > 8.5891e-05 > 1 > ZINC01128417-689 $$$$ ZINC01130655 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.4703 -1.0669 -0.1505 C 0 0 0 0 0 0 -0.5534 -0.1032 -0.2275 C 0 0 0 0 0 0 -0.2396 1.2652 -0.3109 C 0 0 0 0 0 0 1.1190 1.6718 -0.3400 C 0 0 0 0 0 0 2.1390 0.7054 -0.2511 C 0 0 0 0 0 0 1.8293 -0.6691 -0.1643 C 0 0 0 0 0 0 2.9224 -1.5743 -0.0707 N 0 0 0 0 0 0 2.9597 -2.9108 -0.2158 C 0 0 0 0 0 0 1.9852 -3.6117 -0.4750 O 0 0 0 0 0 0 4.3246 -3.5778 -0.0482 C 0 0 0 0 0 0 5.7333 -2.4234 0.1095 S 0 0 0 0 0 0 7.0308 -3.5959 0.2533 C 0 0 0 0 0 0 6.8675 -4.9161 0.2925 N 0 0 0 0 0 0 8.5716 -2.2085 0.3187 H 0 0 0 0 0 0 8.1642 -5.3807 0.4103 C 0 0 0 0 0 0 8.6632 -6.6953 0.4995 C 0 0 0 0 0 0 10.0539 -6.9236 0.6156 C 0 0 0 0 0 0 10.9755 -5.8458 0.6451 C 0 0 0 0 0 0 10.4819 -4.5218 0.5560 C 0 0 0 0 0 0 9.0983 -4.3050 0.4408 C 0 0 0 0 0 0 8.3020 -3.1781 0.3360 N 0 0 0 0 0 0 12.4288 -6.0963 0.7670 N 0 3 0 0 0 0 13.1785 -5.1251 0.7876 O 0 0 0 0 0 0 12.8120 -7.2587 0.8415 O 0 5 0 0 0 0 1.4668 2.9997 -0.4441 O 0 0 0 0 0 0 0.4115 3.8504 -0.8790 C 0 0 0 0 0 0 -0.8687 3.5223 -0.0949 C 0 0 0 0 0 0 -1.2635 2.1828 -0.3686 O 0 0 0 0 0 0 0.1830 -2.1044 -0.0715 H 0 0 0 0 0 0 -1.5870 -0.4156 -0.2116 H 0 0 0 0 0 0 3.1666 1.0363 -0.2641 H 0 0 0 0 0 0 3.8316 -1.1644 0.0872 H 0 0 0 0 0 0 4.2836 -4.2173 0.8341 H 0 0 0 0 0 0 4.4929 -4.2303 -0.9058 H 0 0 0 0 0 0 7.9696 -7.5224 0.4777 H 0 0 0 0 0 0 10.4215 -7.9390 0.6830 H 0 0 0 0 0 0 11.1728 -3.6921 0.5773 H 0 0 0 0 0 0 0.7032 4.8876 -0.7142 H 0 0 0 0 0 0 0.2523 3.7253 -1.9511 H 0 0 0 0 0 0 -0.7109 3.6506 0.9770 H 0 0 0 0 0 0 -1.6759 4.1946 -0.3857 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 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 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01130655 > -12.6942 > 0.000155575 > 1 > ZINC01130655-690 $$$$ ZINC01130655 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 2.7737 -0.0733 1.1392 C 0 0 0 0 0 0 1.3959 -0.1196 1.4255 C 0 0 0 0 0 0 0.4514 0.2091 0.4364 C 0 0 0 0 0 0 0.8923 0.5703 -0.8620 C 0 0 0 0 0 0 2.2711 0.6273 -1.1411 C 0 0 0 0 0 0 3.2220 0.2942 -0.1526 C 0 0 0 0 0 0 4.5961 0.3870 -0.5053 N 0 0 0 0 0 0 5.6431 -0.2506 0.0423 C 0 0 0 0 0 0 5.5618 -1.1010 0.9317 O 0 0 0 0 0 0 7.0204 0.0404 -0.5504 C 0 0 0 0 0 0 7.5904 -1.2555 -1.6985 S 0 0 0 0 0 0 7.7951 -2.7570 -0.7935 C 0 0 0 0 0 0 7.1864 -3.1101 0.3664 N 0 0 0 0 0 0 6.5001 -2.4987 0.8276 H 0 0 0 0 0 0 7.6031 -4.3793 0.7513 C 0 0 0 0 0 0 7.2712 -5.1694 1.8463 C 0 0 0 0 0 0 7.8966 -6.4355 1.9227 C 0 0 0 0 0 0 8.8142 -6.8866 0.9403 C 0 0 0 0 0 0 9.1316 -6.0582 -0.1671 C 0 0 0 0 0 0 8.5125 -4.8143 -0.2352 C 0 0 0 0 0 0 9.4422 -8.2198 1.0650 N 0 3 0 0 0 0 10.2280 -8.5609 0.1879 O 0 0 0 0 0 0 9.1450 -8.9077 2.0338 O 0 5 0 0 0 0 -0.0010 0.8796 -1.8619 O 0 0 0 0 0 0 -1.3416 0.4737 -1.6027 C 0 0 0 0 0 0 -1.7291 0.8569 -0.1656 C 0 0 0 0 0 0 -0.8863 0.1691 0.7529 O 0 0 0 0 0 0 3.4661 -0.3075 1.9336 H 0 0 0 0 0 0 1.0574 -0.3934 2.4140 H 0 0 0 0 0 0 2.5819 0.9177 -2.1338 H 0 0 0 0 0 0 4.7953 0.9743 -1.3019 H 0 0 0 0 0 0 7.0095 0.9968 -1.0747 H 0 0 0 0 0 0 7.7421 0.1411 0.2610 H 0 0 0 0 0 0 6.5725 -4.8500 2.6097 H 0 0 0 0 0 0 7.6685 -7.0865 2.7591 H 0 0 0 0 0 0 9.8315 -6.4102 -0.9139 H 0 0 0 0 0 0 -2.0035 0.9628 -2.3176 H 0 0 0 0 0 0 -1.4391 -0.6020 -1.7559 H 0 0 0 0 0 0 -1.6422 1.9339 -0.0141 H 0 0 0 0 0 0 -2.7659 0.5855 0.0342 H 0 0 0 0 0 0 8.5997 -3.7843 -1.1734 N 0 3 0 0 0 0 9.1575 -3.7644 -2.0186 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 41 42 1 0 0 0 M CHG 3 21 1 23 -1 41 1 M END > ZINC01130655 > 5.22196 > 0.000144862 > 1 > ZINC01130655-691 $$$$ ZINC01131178 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.2636 -5.1920 0.1562 C 0 0 0 0 0 0 -4.3799 -3.9572 0.1443 C 0 0 0 0 0 0 -2.9763 -4.1153 0.0616 C 0 0 0 0 0 0 -2.1118 -2.9977 0.0469 C 0 0 0 0 0 0 -0.6966 -2.7697 -0.0250 C 0 0 0 0 0 0 -0.5231 -1.3978 0.0060 C 0 0 0 0 0 0 -1.7396 -0.7527 0.0942 O 0 0 0 0 0 0 -2.7159 -1.7224 0.1188 C 0 0 0 0 0 0 -4.1031 -1.5305 0.2017 C 0 0 0 0 0 0 -4.9475 -2.6597 0.2146 C 0 0 0 0 0 0 -6.4507 -2.4670 0.3034 C 0 0 0 0 0 0 0.6945 -0.5528 -0.0360 C 0 0 0 0 0 0 1.8154 -1.0563 -0.0910 O 0 0 0 0 0 0 0.4488 0.7664 0.0055 N 0 0 0 0 0 0 1.3475 1.8661 -0.0057 C 0 0 0 0 0 0 2.6942 1.7735 -0.4400 C 0 0 0 0 0 0 3.5226 2.9138 -0.4371 C 0 0 0 0 0 0 3.0059 4.1502 -0.0074 C 0 0 0 0 0 0 1.6698 4.2570 0.4184 C 0 0 0 0 0 0 0.8414 3.1170 0.4134 C 0 0 0 0 0 0 4.0463 5.6072 0.0183 S 0 0 0 0 0 0 5.4001 5.2328 -0.4101 O 0 0 0 0 0 0 3.3300 6.7309 -0.5980 O 0 0 0 0 0 0 4.1577 5.9524 1.6775 N 0 0 0 0 0 0 0.3775 -3.8142 -0.1160 C 0 0 0 0 0 0 -5.9478 -5.1804 -0.6926 H 0 0 0 0 0 0 -4.6747 -6.1075 0.0964 H 0 0 0 0 0 0 -5.8505 -5.2332 1.0740 H 0 0 0 0 0 0 -2.5418 -5.1013 0.0078 H 0 0 0 0 0 0 -4.5013 -0.5295 0.2533 H 0 0 0 0 0 0 -6.9427 -2.8974 -0.5690 H 0 0 0 0 0 0 -6.8453 -2.9502 1.1974 H 0 0 0 0 0 0 -6.7169 -1.4108 0.3495 H 0 0 0 0 0 0 -0.5351 0.9702 0.1035 H 0 0 0 0 0 0 3.1145 0.8416 -0.7883 H 0 0 0 0 0 0 4.5490 2.8443 -0.7672 H 0 0 0 0 0 0 1.2936 5.2168 0.7423 H 0 0 0 0 0 0 -0.1837 3.2142 0.7408 H 0 0 0 0 0 0 4.7871 5.2778 2.1063 H 0 0 0 0 0 0 4.5254 6.8959 1.7775 H 0 0 0 0 0 0 1.0615 -3.7509 0.7310 H 0 0 0 0 0 0 -0.0381 -4.8217 -0.1279 H 0 0 0 0 0 0 0.9697 -3.6925 -1.0236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 8 1 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 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01131178 > -14.621 > 0.000115448 > 1 > ZINC01131178-692 $$$$ ZINC01132406 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.6061 1.9731 1.8023 C 0 0 0 0 0 0 -0.8366 3.4890 1.9175 C 0 0 0 0 0 0 -0.6938 4.2460 0.5768 C 0 0 1 0 0 0 -1.3030 3.7122 -0.1538 H 0 0 0 0 0 0 -1.2384 5.6838 0.6679 C 0 0 0 0 0 0 -1.2688 6.2569 1.7558 O 0 0 0 0 0 0 -1.6570 6.2326 -0.4832 N 0 0 0 0 0 0 -2.2025 7.5138 -0.7082 C 0 0 0 0 0 0 -2.4829 7.8296 -1.9766 N 0 0 0 0 0 0 -3.0088 9.1181 -2.0289 C 0 0 0 0 0 0 -3.4233 9.8095 -3.1872 C 0 0 0 0 0 0 -3.9427 11.1172 -3.1130 C 0 0 0 0 0 0 -4.0573 11.7602 -1.8658 C 0 0 0 0 0 0 -3.6525 11.0964 -0.6920 C 0 0 0 0 0 0 -3.1348 9.7907 -0.7770 C 0 0 0 0 0 0 -2.5613 8.7438 0.5180 S 0 0 0 0 0 0 1.0386 4.2188 0.0041 S 0 0 0 0 0 0 0.8447 4.4442 -1.7853 C 0 0 0 0 0 0 2.0876 4.4844 -2.4125 N 0 0 0 0 0 0 2.9236 4.3805 -1.8608 H 0 0 0 0 0 0 2.2550 4.6587 -3.7376 C 0 0 0 0 0 0 3.3782 4.6797 -4.2319 O 0 0 0 0 0 0 1.0148 4.8150 -4.4935 C 0 0 0 0 0 0 -0.1796 4.7682 -3.8575 C 0 0 0 0 0 0 -0.2466 4.5695 -2.4743 N 0 0 0 0 0 0 -1.4965 4.9399 -4.5844 C 0 0 0 0 0 0 -1.3018 1.5180 1.0968 H 0 0 0 0 0 0 0.4068 1.7434 1.4708 H 0 0 0 0 0 0 -0.7508 1.4873 2.7677 H 0 0 0 0 0 0 -0.1451 3.9081 2.6503 H 0 0 0 0 0 0 -1.8357 3.6548 2.3246 H 0 0 0 0 0 0 -1.5215 5.6759 -1.3189 H 0 0 0 0 0 0 -3.3347 9.3160 -4.1425 H 0 0 0 0 0 0 -4.2533 11.6271 -4.0145 H 0 0 0 0 0 0 -4.4563 12.7646 -1.8107 H 0 0 0 0 0 0 -3.7350 11.5791 0.2710 H 0 0 0 0 0 0 1.0682 4.9737 -5.5605 H 0 0 0 0 0 0 -1.9727 5.8742 -4.2841 H 0 0 0 0 0 0 -1.3566 4.9612 -5.6657 H 0 0 0 0 0 0 -2.1733 4.1189 -4.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01132406 > 3_S_17_5_2_4 > -45.479 > 0.000132067 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC01132406-693 $$$$ ZINC01132406 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.7715 1.7699 1.8269 C 0 0 0 0 0 0 -0.8491 3.3038 1.8965 C 0 0 0 0 0 0 -0.7262 3.9965 0.5194 C 0 0 1 0 0 0 -1.4297 3.5039 -0.1528 H 0 0 0 0 0 0 -1.1229 5.4833 0.5922 C 0 0 0 0 0 0 -1.0104 6.1031 1.6484 O 0 0 0 0 0 0 -1.6043 6.0123 -0.5407 N 0 0 0 0 0 0 -2.0251 7.3306 -0.8066 C 0 0 0 0 0 0 -2.3639 7.6086 -2.0712 N 0 0 0 0 0 0 -2.7492 8.9445 -2.1615 C 0 0 0 0 0 0 -3.1727 9.6178 -3.3276 C 0 0 0 0 0 0 -3.5398 10.9779 -3.2949 C 0 0 0 0 0 0 -3.4887 11.6928 -2.0831 C 0 0 0 0 0 0 -3.0711 11.0485 -0.9031 C 0 0 0 0 0 0 -2.7070 9.6901 -0.9461 C 0 0 0 0 0 0 -2.1565 8.6534 0.3663 S 0 0 0 0 0 0 0.9476 3.7660 -0.1688 S 0 0 0 0 0 0 0.7985 4.4442 -1.8067 C 0 0 0 0 0 0 1.8745 5.0538 -2.2723 N 0 0 0 0 0 0 2.7269 6.5942 -4.8494 H 0 0 0 0 0 0 1.7905 5.5792 -3.4971 C 0 0 0 0 0 0 2.8793 6.2179 -4.0008 O 0 0 0 0 0 0 0.6182 5.4873 -4.2567 C 0 0 0 0 0 0 -0.4574 4.8136 -3.6610 C 0 0 0 0 0 0 -0.3705 4.2910 -2.4266 N 0 0 0 0 0 0 -1.7863 4.6647 -4.3685 C 0 0 0 0 0 0 -1.5529 1.3615 1.1858 H 0 0 0 0 0 0 0.1905 1.4351 1.4379 H 0 0 0 0 0 0 -0.8928 1.3321 2.8180 H 0 0 0 0 0 0 -0.0699 3.6771 2.5631 H 0 0 0 0 0 0 -1.7964 3.5811 2.3619 H 0 0 0 0 0 0 -1.5643 5.3921 -1.3429 H 0 0 0 0 0 0 -3.2132 9.0710 -4.2561 H 0 0 0 0 0 0 -3.8613 11.4735 -4.2004 H 0 0 0 0 0 0 -3.7705 12.7374 -2.0594 H 0 0 0 0 0 0 -3.0271 11.5856 0.0335 H 0 0 0 0 0 0 0.5318 5.9112 -5.2457 H 0 0 0 0 0 0 -2.4106 5.5381 -4.1790 H 0 0 0 0 0 0 -1.6437 4.5680 -5.4446 H 0 0 0 0 0 0 -2.3182 3.7800 -4.0171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01132406 > 3_S_17_5_2_4 > -148.569 > 0.000137341 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC01132406-694 $$$$ ZINC01132406 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.6857 2.0796 1.8566 C 0 0 0 0 0 0 -1.3699 3.5817 1.9495 C 0 0 0 0 0 0 -1.3849 4.3088 0.5847 C 0 0 1 0 0 0 -2.3234 4.0417 0.0976 H 0 0 0 0 0 0 -1.3723 5.8407 0.7437 C 0 0 0 0 0 0 -0.9948 6.3461 1.8004 O 0 0 0 0 0 0 -1.7896 6.5444 -0.3196 N 0 0 0 0 0 0 -1.8840 7.9428 -0.4770 C 0 0 0 0 0 0 -2.2644 8.3871 -1.6790 N 0 0 0 0 0 0 -2.3113 9.7784 -1.6675 C 0 0 0 0 0 0 -2.6680 10.6158 -2.7460 C 0 0 0 0 0 0 -2.6777 12.0184 -2.6125 C 0 0 0 0 0 0 -2.3266 12.6118 -1.3849 C 0 0 0 0 0 0 -1.9662 11.8031 -0.2902 C 0 0 0 0 0 0 -1.9601 10.4032 -0.4340 C 0 0 0 0 0 0 -1.5563 9.1722 0.7590 S 0 0 0 0 0 0 -0.0049 3.7344 -0.4641 S 0 0 0 0 0 0 -0.6394 4.0129 -2.1421 C 0 0 0 0 0 0 -1.8087 4.4886 -2.4558 N 0 0 0 0 0 0 1.2209 3.2865 -2.8015 H 0 0 0 0 0 0 -2.1575 4.6629 -3.8048 C 0 0 0 0 0 0 -3.2543 5.1095 -4.1312 O 0 0 0 0 0 0 -1.1589 4.2916 -4.8125 C 0 0 0 0 0 0 0.0330 3.8031 -4.4190 C 0 0 0 0 0 0 0.3191 3.6503 -3.0745 N 0 0 0 0 0 0 1.1249 3.3949 -5.3870 C 0 0 0 0 0 0 -2.6630 1.9077 1.4047 H 0 0 0 0 0 0 -0.9430 1.5480 1.2615 H 0 0 0 0 0 0 -1.6958 1.6258 2.8479 H 0 0 0 0 0 0 -0.3995 3.7220 2.4283 H 0 0 0 0 0 0 -2.0997 4.0446 2.6162 H 0 0 0 0 0 0 -2.0303 6.0006 -1.1411 H 0 0 0 0 0 0 -2.9377 10.1581 -3.6851 H 0 0 0 0 0 0 -2.9554 12.6388 -3.4533 H 0 0 0 0 0 0 -2.3348 13.6892 -1.2840 H 0 0 0 0 0 0 -1.6953 12.2455 0.6574 H 0 0 0 0 0 0 -1.3885 4.4143 -5.8610 H 0 0 0 0 0 0 2.0131 3.0250 -4.8740 H 0 0 0 0 0 0 0.7646 2.6073 -6.0498 H 0 0 0 0 0 0 1.4197 4.2463 -6.0016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01132406 > 3_S_17_5_2_4 > -25.3596 > 0.000124987 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC01132406-695 $$$$ ZINC01133011 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.8195 -0.3545 -8.1000 C 0 0 0 0 0 0 0.9750 0.2090 -6.6800 C 0 0 0 0 0 0 1.1082 -0.8720 -5.5877 C 0 0 1 0 0 0 0.2856 -1.5763 -5.7219 H 0 0 0 0 0 0 2.4168 -1.6723 -5.6991 C 0 0 0 0 0 0 0.9604 -0.2652 -4.1983 C 0 0 0 0 0 0 -0.1070 -0.6558 -3.3640 C 0 0 0 0 0 0 -0.2461 -0.0961 -2.0796 C 0 0 0 0 0 0 0.6728 0.8599 -1.6042 C 0 0 0 0 0 0 1.7450 1.2513 -2.4437 C 0 0 0 0 0 0 1.8847 0.6919 -3.7286 C 0 0 0 0 0 0 0.4591 1.3535 -0.3363 O 0 0 0 0 0 0 1.3757 2.3241 0.1711 C 0 0 0 0 0 0 0.9601 2.7377 1.5850 C 0 0 0 0 0 0 1.6564 3.5367 2.2073 O 0 0 0 0 0 0 -0.1646 2.1689 2.0517 N 0 0 0 0 0 0 -0.8235 2.3158 3.3018 C 0 0 0 0 0 0 -0.5323 3.3608 4.2323 C 0 0 0 0 0 0 -1.2298 3.4658 5.4603 C 0 0 0 0 0 0 -2.2180 2.5039 5.7153 C 0 0 0 0 0 0 -2.5083 1.5025 4.8226 C 0 0 0 0 0 0 -1.8375 1.3693 3.5978 C 0 0 0 0 0 0 -3.5937 0.6852 5.4155 C 0 0 0 0 0 0 -4.1215 -0.3007 4.9095 O 0 0 0 0 0 0 -3.8691 1.2504 6.6040 N 0 0 0 0 0 0 -3.1177 2.3301 6.8828 C 0 0 0 0 0 0 -3.1575 3.0346 7.8870 O 0 0 0 0 0 0 -0.0289 -1.0363 -8.1650 H 0 0 0 0 0 0 0.6516 0.4497 -8.8168 H 0 0 0 0 0 0 1.7109 -0.8934 -8.4203 H 0 0 0 0 0 0 0.0940 0.8155 -6.4636 H 0 0 0 0 0 0 1.8247 0.8916 -6.6454 H 0 0 0 0 0 0 2.4758 -2.4271 -4.9143 H 0 0 0 0 0 0 2.4893 -2.1940 -6.6527 H 0 0 0 0 0 0 3.2922 -1.0296 -5.6055 H 0 0 0 0 0 0 -0.8264 -1.3870 -3.7028 H 0 0 0 0 0 0 -1.0687 -0.4051 -1.4518 H 0 0 0 0 0 0 2.4768 1.9791 -2.1290 H 0 0 0 0 0 0 2.7085 1.0024 -4.3543 H 0 0 0 0 0 0 2.3865 1.9155 0.2126 H 0 0 0 0 0 0 1.3853 3.2135 -0.4607 H 0 0 0 0 0 0 -0.5623 1.5064 1.4005 H 0 0 0 0 0 0 0.2230 4.1033 4.0232 H 0 0 0 0 0 0 -1.0152 4.2514 6.1710 H 0 0 0 0 0 0 -2.0951 0.5664 2.9215 H 0 0 0 0 0 0 -4.5722 0.8993 7.2274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC01133011 > 3_R_6_2_5_4 > -1.48772 > 8.64205e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01133011-696 $$$$ ZINC01133013 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 15.1170 3.3814 -2.4147 C 0 0 0 0 0 0 13.7802 3.2484 -1.6710 C 0 0 0 0 0 0 12.9545 4.5506 -1.6280 C 0 0 2 0 0 0 12.8837 4.9274 -2.6496 H 0 0 0 0 0 0 13.6195 5.6492 -0.7816 C 0 0 0 0 0 0 11.5344 4.2809 -1.1472 C 0 0 0 0 0 0 10.4385 4.5287 -1.9990 C 0 0 0 0 0 0 9.1251 4.2796 -1.5572 C 0 0 0 0 0 0 8.8801 3.7808 -0.2628 C 0 0 0 0 0 0 9.9824 3.5325 0.5920 C 0 0 0 0 0 0 11.2965 3.7813 0.1508 C 0 0 0 0 0 0 7.5645 3.5670 0.0843 O 0 0 0 0 0 0 7.2871 3.0617 1.3910 C 0 0 0 0 0 0 5.7760 2.8977 1.5714 C 0 0 0 0 0 0 5.3429 2.4289 2.6218 O 0 0 0 0 0 0 5.0194 3.2834 0.5298 N 0 0 0 0 0 0 3.6096 3.2635 0.3551 C 0 0 0 0 0 0 2.6820 3.0683 1.4249 C 0 0 0 0 0 0 1.2847 3.0696 1.1943 C 0 0 0 0 0 0 0.8575 3.2759 -0.1255 C 0 0 0 0 0 0 1.7426 3.4719 -1.1560 C 0 0 0 0 0 0 3.1321 3.4769 -0.9632 C 0 0 0 0 0 0 0.9452 3.6577 -2.3919 C 0 0 0 0 0 0 1.3868 3.8598 -3.5192 O 0 0 0 0 0 0 -0.3416 3.5601 -2.0146 N 0 0 0 0 0 0 -0.5099 3.3358 -0.6995 C 0 0 0 0 0 0 -1.5662 3.2071 -0.0880 O 0 0 0 0 0 0 14.9701 3.7464 -3.4316 H 0 0 0 0 0 0 15.7960 4.0650 -1.9055 H 0 0 0 0 0 0 15.6183 2.4155 -2.4807 H 0 0 0 0 0 0 13.9557 2.8757 -0.6613 H 0 0 0 0 0 0 13.1925 2.4804 -2.1763 H 0 0 0 0 0 0 13.0107 6.5538 -0.7756 H 0 0 0 0 0 0 13.7546 5.3351 0.2534 H 0 0 0 0 0 0 14.5979 5.9231 -1.1750 H 0 0 0 0 0 0 10.5970 4.9111 -2.9968 H 0 0 0 0 0 0 8.2956 4.4741 -2.2209 H 0 0 0 0 0 0 9.8510 3.1505 1.5926 H 0 0 0 0 0 0 12.1242 3.5860 0.8165 H 0 0 0 0 0 0 7.6544 3.7472 2.1562 H 0 0 0 0 0 0 7.7611 2.0900 1.5375 H 0 0 0 0 0 0 5.5727 3.5986 -0.2548 H 0 0 0 0 0 0 3.0194 2.9206 2.4397 H 0 0 0 0 0 0 0.5757 2.9210 1.9965 H 0 0 0 0 0 0 3.7967 3.6345 -1.8010 H 0 0 0 0 0 0 -1.1082 3.6472 -2.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 M END > ZINC01133013 > 3_S_6_2_5_4 > -1.48785 > 7.39714e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01133013-697 $$$$ ZINC01136286 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.0098 2.9944 -0.6844 C 0 0 0 0 0 0 2.0649 3.9212 -0.7816 C 0 0 0 0 0 0 3.2536 3.7156 -0.0594 C 0 0 0 0 0 0 3.3861 2.5823 0.7650 C 0 0 0 0 0 0 2.3312 1.6546 0.8643 C 0 0 0 0 0 0 1.1343 1.8493 0.1317 C 0 0 0 0 0 0 0.0195 0.9693 0.1902 N 0 0 0 0 0 0 -0.0527 -0.2887 0.6567 C 0 0 0 0 0 0 0.8988 -0.9569 1.0531 O 0 0 0 0 0 0 -1.4186 -0.9048 0.5826 C 0 0 0 0 0 0 -2.5787 -0.1590 0.8965 C 0 0 0 0 0 0 -3.8476 -0.7718 0.8604 C 0 0 0 0 0 0 -3.9755 -2.1330 0.5200 C 0 0 0 0 0 0 -2.8179 -2.8829 0.2122 C 0 0 0 0 0 0 -1.5491 -2.2696 0.2454 C 0 0 0 0 0 0 -2.9041 -4.6232 -0.2305 S 0 0 0 0 0 0 -4.2161 -4.9168 -0.8247 O 0 0 0 0 0 0 -1.6748 -4.9698 -0.9604 O 0 0 0 0 0 0 -2.8279 -5.4392 1.3007 N 0 0 0 0 0 0 -1.5370 -5.5472 2.0095 C 0 0 0 0 0 0 -1.4455 -4.5414 3.1709 C 0 0 0 0 0 0 -2.6454 -4.6774 4.1159 C 0 0 0 0 0 0 -3.9496 -4.5096 3.3269 C 0 0 0 0 0 0 -4.0305 -5.5053 2.1550 C 0 0 0 0 0 0 -5.2091 -2.6911 0.5291 F 0 0 0 0 0 0 4.2670 4.6202 -0.1631 O 0 0 0 0 0 0 0.1082 3.1740 -1.2511 H 0 0 0 0 0 0 1.9638 4.7922 -1.4127 H 0 0 0 0 0 0 4.2908 2.4119 1.3296 H 0 0 0 0 0 0 2.4659 0.8038 1.5150 H 0 0 0 0 0 0 -0.8355 1.3164 -0.2116 H 0 0 0 0 0 0 -2.5054 0.8792 1.1891 H 0 0 0 0 0 0 -4.7326 -0.2039 1.1081 H 0 0 0 0 0 0 -0.6712 -2.8587 0.0173 H 0 0 0 0 0 0 -1.4379 -6.5640 2.3911 H 0 0 0 0 0 0 -0.7091 -5.4042 1.3137 H 0 0 0 0 0 0 -1.3936 -3.5241 2.7832 H 0 0 0 0 0 0 -0.5182 -4.7014 3.7224 H 0 0 0 0 0 0 -2.5862 -3.9344 4.9117 H 0 0 0 0 0 0 -2.6278 -5.6561 4.5971 H 0 0 0 0 0 0 -4.0247 -3.4883 2.9558 H 0 0 0 0 0 0 -4.8049 -4.6529 3.9883 H 0 0 0 0 0 0 -4.9267 -5.3227 1.5599 H 0 0 0 0 0 0 -4.1243 -6.5218 2.5384 H 0 0 0 0 0 0 5.0369 4.3903 0.3337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01136286 > 5.3805 > 0.000116592 > 1 > ZINC01136286-698 $$$$ ZINC01137185 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.5315 13.7990 -1.4844 C 0 0 0 0 0 0 -0.8222 12.4695 -1.7995 C 0 0 0 0 0 0 -0.4940 12.4160 -3.3017 C 0 0 0 0 0 0 -1.7241 11.2737 -1.4407 C 0 0 0 0 0 0 0.4591 12.4163 -1.0713 N 0 0 1 0 0 0 0.6609 12.0924 0.6153 S 0 0 0 0 0 0 -0.4542 12.7104 1.3472 O 0 0 0 0 0 0 2.0546 12.4324 0.9308 O 0 0 0 0 0 0 0.5153 10.3092 0.7146 C 0 0 0 0 0 0 1.3412 9.4999 -0.0868 C 0 0 0 0 0 0 1.2103 8.0980 -0.0349 C 0 0 0 0 0 0 0.2456 7.5008 0.8154 C 0 0 0 0 0 0 -0.5652 8.3260 1.6266 C 0 0 0 0 0 0 -0.4365 9.7281 1.5732 C 0 0 0 0 0 0 0.0672 6.0960 0.9317 N 0 0 0 0 0 0 0.3822 5.1249 0.0573 C 0 0 0 0 0 0 0.9692 5.2978 -1.0081 O 0 0 0 0 0 0 0.0224 3.7377 0.5050 C 0 0 0 0 0 0 -1.1714 3.4846 1.2200 C 0 0 0 0 0 0 -1.4967 2.1724 1.6127 C 0 0 0 0 0 0 -0.6384 1.1048 1.2861 C 0 0 0 0 0 0 0.5514 1.3333 0.5566 C 0 0 0 0 0 0 0.8668 2.6562 0.1682 C 0 0 0 0 0 0 1.4468 0.2107 0.2068 N 0 3 0 0 0 0 1.1141 -0.9211 0.5448 O 0 0 0 0 0 0 2.4828 0.4619 -0.4001 O 0 5 0 0 0 0 -0.8901 14.6545 -1.6994 H 0 0 0 0 0 0 -2.4401 13.9143 -2.0762 H 0 0 0 0 0 0 -1.8239 13.8692 -0.4369 H 0 0 0 0 0 0 0.0166 11.4904 -3.5709 H 0 0 0 0 0 0 -1.3998 12.4729 -3.9071 H 0 0 0 0 0 0 0.1461 13.2470 -3.6021 H 0 0 0 0 0 0 -2.0326 11.2979 -0.3952 H 0 0 0 0 0 0 -2.6383 11.2823 -2.0354 H 0 0 0 0 0 0 -1.2286 10.3201 -1.6261 H 0 0 0 0 0 0 1.2838 12.1812 -1.6190 H 0 0 0 0 0 0 2.0756 9.9593 -0.7312 H 0 0 0 0 0 0 1.8688 7.5022 -0.6499 H 0 0 0 0 0 0 -1.3006 7.8956 2.2910 H 0 0 0 0 0 0 -1.0627 10.3635 2.1830 H 0 0 0 0 0 0 -0.4116 5.7742 1.7566 H 0 0 0 0 0 0 -1.8559 4.2862 1.4587 H 0 0 0 0 0 0 -2.4100 1.9802 2.1582 H 0 0 0 0 0 0 -0.8998 0.1012 1.5909 H 0 0 0 0 0 0 1.7692 2.8466 -0.3974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01137185 > 5.83403 > 0.00015336 > 1 > 5_S_6_2_36 > 5_S_6_2_36 > ZINC01137185-699 $$$$ ZINC01148703 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.7038 -5.8632 -2.4729 C 0 0 0 0 0 0 9.2860 -5.5023 -1.0935 C 0 0 0 0 0 0 10.5957 -6.2915 -0.8979 C 0 0 0 0 0 0 9.4533 -3.9642 -0.8577 C 0 0 1 0 0 0 10.1693 -3.5548 -1.5726 H 0 0 0 0 0 0 8.1307 -3.2091 -1.0101 C 0 0 0 0 0 0 7.6611 -2.7274 -2.3179 C 0 0 0 0 0 0 8.2547 -2.8836 -3.3825 O 0 0 0 0 0 0 6.4914 -2.0564 -2.2934 N 0 0 0 0 0 0 6.1440 -1.7257 -3.1789 H 0 0 0 0 0 0 5.7678 -1.7787 -1.1326 C 0 0 0 0 0 0 6.2059 -2.1508 0.0274 N 0 0 0 0 0 0 7.4124 -2.8475 0.0781 C 0 0 0 0 0 0 7.8440 -3.0463 1.3659 O 0 0 0 0 0 0 9.1826 -3.2940 1.5630 C 0 0 0 0 0 0 9.9905 -3.6908 0.5493 C 0 0 0 0 0 0 11.4054 -3.7880 0.7305 C 0 0 0 0 0 0 12.5478 -3.8570 0.9105 N 0 0 0 0 0 0 9.5722 -3.0470 2.8659 N 0 0 0 0 0 0 4.2511 -0.8751 -1.5381 S 0 0 0 0 0 0 3.5414 -0.6536 0.1167 C 0 0 0 0 0 0 2.2304 0.1010 0.0101 C 0 0 0 0 0 0 1.0189 -0.6028 -0.1573 C 0 0 0 0 0 0 -0.1979 0.0989 -0.2617 C 0 0 0 0 0 0 -0.2077 1.5059 -0.2015 C 0 0 0 0 0 0 1.0001 2.2116 -0.0386 C 0 0 0 0 0 0 2.2175 1.5108 0.0659 C 0 0 0 0 0 0 9.3016 -5.4392 -3.2809 H 0 0 0 0 0 0 8.6718 -6.9430 -2.6213 H 0 0 0 0 0 0 7.6796 -5.5115 -2.5899 H 0 0 0 0 0 0 8.5790 -5.8764 -0.3503 H 0 0 0 0 0 0 10.9330 -6.2818 0.1380 H 0 0 0 0 0 0 10.4680 -7.3422 -1.1607 H 0 0 0 0 0 0 11.3985 -5.8951 -1.5212 H 0 0 0 0 0 0 10.5222 -3.1608 3.1955 H 0 0 0 0 0 0 8.9010 -2.7427 3.5579 H 0 0 0 0 0 0 4.2427 -0.1062 0.7478 H 0 0 0 0 0 0 3.3810 -1.6271 0.5818 H 0 0 0 0 0 0 1.0185 -1.6822 -0.2089 H 0 0 0 0 0 0 -1.1244 -0.4422 -0.3898 H 0 0 0 0 0 0 -1.1413 2.0438 -0.2825 H 0 0 0 0 0 0 0.9926 3.2912 0.0045 H 0 0 0 0 0 0 3.1404 2.0598 0.1863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 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 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01148703 > 4_R_6_16_2_5 > 12.908 > 9.9934e-05 > 1 > 4_R_6_16_2_5 > 4_R_6_16_2_5 > ZINC01148703-700 $$$$ ZINC01148705 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.8301 -4.3698 1.4717 C 0 0 0 0 0 0 1.7140 -2.8331 1.4321 C 0 0 0 0 0 0 3.0037 -2.2339 2.0232 C 0 0 0 0 0 0 1.3486 -2.2798 0.0145 C 0 0 2 0 0 0 2.1279 -2.5484 -0.7010 H 0 0 0 0 0 0 1.1916 -0.7574 0.0113 C 0 0 0 0 0 0 2.3412 0.1385 -0.1851 C 0 0 0 0 0 0 3.5021 -0.2287 -0.3511 O 0 0 0 0 0 0 2.0459 1.4546 -0.1896 N 0 0 0 0 0 0 2.8188 2.0884 -0.3119 H 0 0 0 0 0 0 0.7557 1.9719 -0.0641 C 0 0 0 0 0 0 -0.2662 1.1855 0.0515 N 0 0 0 0 0 0 -0.0356 -0.1895 0.0606 C 0 0 0 0 0 0 -1.2021 -0.9122 0.0297 O 0 0 0 0 0 0 -1.1399 -2.2122 -0.4156 C 0 0 0 0 0 0 0.0333 -2.8884 -0.4781 C 0 0 0 0 0 0 0.1081 -4.1775 -1.0921 C 0 0 0 0 0 0 0.1346 -5.2205 -1.5957 N 0 0 0 0 0 0 -2.3757 -2.6868 -0.8130 N 0 0 0 0 0 0 0.7976 3.7824 -0.1024 S 0 0 0 0 0 0 -0.9682 4.1614 0.0688 C 0 0 0 0 0 0 -1.1680 5.6645 0.0607 C 0 0 0 0 0 0 -1.1367 6.3905 1.2702 C 0 0 0 0 0 0 -1.3170 7.7874 1.2615 C 0 0 0 0 0 0 -1.5268 8.4634 0.0440 C 0 0 0 0 0 0 -1.5545 7.7426 -1.1655 C 0 0 0 0 0 0 -1.3744 6.3456 -1.1578 C 0 0 0 0 0 0 2.1770 -4.7158 2.4460 H 0 0 0 0 0 0 0.8720 -4.8608 1.3044 H 0 0 0 0 0 0 2.5359 -4.7369 0.7254 H 0 0 0 0 0 0 0.9046 -2.5609 2.1127 H 0 0 0 0 0 0 2.9058 -1.1678 2.2233 H 0 0 0 0 0 0 3.2580 -2.6986 2.9763 H 0 0 0 0 0 0 3.8526 -2.3760 1.3529 H 0 0 0 0 0 0 -3.2007 -2.1070 -0.7401 H 0 0 0 0 0 0 -2.5240 -3.6176 -1.1815 H 0 0 0 0 0 0 -1.5244 3.7014 -0.7490 H 0 0 0 0 0 0 -1.3480 3.7341 0.9978 H 0 0 0 0 0 0 -0.9719 5.8796 2.2081 H 0 0 0 0 0 0 -1.2927 8.3412 2.1890 H 0 0 0 0 0 0 -1.6642 9.5352 0.0376 H 0 0 0 0 0 0 -1.7124 8.2619 -2.0997 H 0 0 0 0 0 0 -1.3925 5.8001 -2.0905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 4 6 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 3 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 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 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC01148705 > 4_S_6_16_2_5 > 12.908 > 9.17778e-05 > 1 > 4_S_6_16_2_5 > 4_S_6_16_2_5 > ZINC01148705-701 $$$$ ZINC01149065 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.9475 0.1414 -5.0088 C 0 0 0 0 0 0 6.1568 0.0440 -3.8332 O 0 0 0 0 0 0 6.4230 -0.9841 -2.9540 C 0 0 0 0 0 0 7.6124 -1.7491 -2.9867 C 0 0 0 0 0 0 7.8398 -2.8060 -2.0775 C 0 0 0 0 0 0 6.8490 -3.0938 -1.0975 C 0 0 0 0 0 0 5.6746 -2.3106 -1.0526 C 0 0 0 0 0 0 5.4506 -1.2589 -1.9709 C 0 0 0 0 0 0 4.3197 -0.4697 -1.9735 O 0 0 0 0 0 0 3.2987 -0.7241 -1.0170 C 0 0 0 0 0 0 2.1170 0.2196 -1.1606 C 0 0 0 0 0 0 1.1472 0.2813 -0.1375 C 0 0 0 0 0 0 0.0387 1.1422 -0.2595 C 0 0 0 0 0 0 -0.1075 1.9439 -1.4079 C 0 0 0 0 0 0 0.8545 1.8830 -2.4345 C 0 0 0 0 0 0 1.9628 1.0220 -2.3125 C 0 0 0 0 0 0 6.9964 -4.1851 -0.1110 N 0 3 0 0 0 0 6.5407 -3.9981 1.0124 O 0 0 0 0 0 0 7.5408 -5.2287 -0.4563 O 0 5 0 0 0 0 9.1139 -3.5559 -2.1407 C 0 0 0 0 0 0 9.7303 -4.0981 -3.2143 C 0 0 0 0 0 0 9.2750 -4.1743 -4.5887 C 0 0 0 0 0 0 8.2501 -3.7552 -5.1189 O 0 0 0 0 0 0 10.2517 -4.8337 -5.2101 N 0 0 0 0 0 0 11.2507 -5.1879 -4.4018 C 0 0 0 0 0 0 12.2612 -5.8021 -4.7178 O 0 0 0 0 0 0 10.9448 -4.7476 -3.1851 N 0 0 0 0 0 0 6.5145 0.8908 -5.6712 H 0 0 0 0 0 0 7.9654 0.4565 -4.7774 H 0 0 0 0 0 0 6.9760 -0.8036 -5.5541 H 0 0 0 0 0 0 8.3768 -1.5258 -3.7140 H 0 0 0 0 0 0 4.9441 -2.5485 -0.2953 H 0 0 0 0 0 0 3.7020 -0.6153 -0.0089 H 0 0 0 0 0 0 2.9280 -1.7442 -1.1278 H 0 0 0 0 0 0 1.2522 -0.3325 0.7452 H 0 0 0 0 0 0 -0.7000 1.1873 0.5277 H 0 0 0 0 0 0 -0.9572 2.6046 -1.5023 H 0 0 0 0 0 0 0.7439 2.4960 -3.3172 H 0 0 0 0 0 0 2.6950 0.9812 -3.1068 H 0 0 0 0 0 0 9.6320 -3.6269 -1.1954 H 0 0 0 0 0 0 10.2336 -5.0542 -6.1908 H 0 0 0 0 0 0 11.5029 -4.8797 -2.3570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01149065 > 15.2738 > 9.97749e-05 > 1 > ZINC01149065-702 $$$$ ZINC01150082 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0364 -0.8274 3.7504 C 0 0 0 0 0 0 -0.0110 -0.0285 2.5765 O 0 0 0 0 0 0 0.0246 -0.6702 1.3552 C 0 0 0 0 0 0 0.0388 -2.0769 1.1844 C 0 0 0 0 0 0 0.0759 -2.6493 -0.1075 C 0 0 0 0 0 0 0.0987 -1.7987 -1.2366 C 0 0 0 0 0 0 0.0849 -0.4007 -1.0770 C 0 0 0 0 0 0 0.0482 0.1535 0.2138 C 0 0 0 0 0 0 0.0345 1.5029 0.3844 O 0 0 0 0 0 0 0.0902 -4.1213 -0.2567 C 0 0 0 0 0 0 0.1257 -4.7308 -1.3694 N 0 0 0 0 0 0 0.1315 -6.1447 -1.2323 N 0 0 0 0 0 0 0.1410 -6.7117 -2.3916 C 0 0 0 0 0 0 0.1541 -8.0870 -2.4620 N 0 0 0 0 0 0 0.1752 -8.6696 -3.6614 C 0 0 0 0 0 0 0.2184 -9.8874 -3.8156 O 0 0 0 0 0 0 0.1381 -7.7011 -4.8399 C 0 0 1 0 0 0 -0.8100 -7.8460 -5.3581 H 0 0 0 0 0 0 0.1496 -6.0634 -4.0884 S 0 0 0 0 0 0 1.3160 -7.9256 -5.8085 C 0 0 0 0 0 0 1.2006 -7.1043 -7.0810 C 0 0 0 0 0 0 0.4090 -7.5705 -8.1519 C 0 0 0 0 0 0 0.2973 -6.8104 -9.3323 C 0 0 0 0 0 0 0.9764 -5.5820 -9.4468 C 0 0 0 0 0 0 1.7683 -5.1143 -8.3805 C 0 0 0 0 0 0 1.8815 -5.8740 -7.2001 C 0 0 0 0 0 0 -0.9237 -1.4613 3.7825 H 0 0 0 0 0 0 0.8562 -1.4495 3.8290 H 0 0 0 0 0 0 -0.0636 -0.1794 4.6265 H 0 0 0 0 0 0 0.0216 -2.7370 2.0378 H 0 0 0 0 0 0 0.1268 -2.2169 -2.2333 H 0 0 0 0 0 0 0.1023 0.2457 -1.9424 H 0 0 0 0 0 0 0.0090 1.6885 1.3134 H 0 0 0 0 0 0 0.0679 -4.6856 0.6815 H 0 0 0 0 0 0 0.1670 -8.6423 -1.6234 H 0 0 0 0 0 0 2.2607 -7.6998 -5.3118 H 0 0 0 0 0 0 1.3723 -8.9787 -6.0897 H 0 0 0 0 0 0 -0.1152 -8.5123 -8.0736 H 0 0 0 0 0 0 -0.3096 -7.1698 -10.1507 H 0 0 0 0 0 0 0.8899 -4.9987 -10.3521 H 0 0 0 0 0 0 2.2883 -4.1712 -8.4671 H 0 0 0 0 0 0 2.4876 -5.5042 -6.3854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01150082 > 17_S_19_15_20_18 > -13.5509 > 0.000110039 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC01150082-703 $$$$ ZINC01150869 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.2340 6.2689 7.9256 C 0 0 0 0 0 0 -1.8898 5.4413 6.8292 C 0 0 0 0 0 0 -1.4923 5.4915 5.6692 O 0 0 0 0 0 0 -2.9430 4.6347 7.2441 N 0 0 0 0 0 0 -4.0056 3.7678 6.2212 S 0 0 0 0 0 0 -4.6494 4.7337 5.3188 O 0 0 0 0 0 0 -4.8204 2.9276 7.1112 O 0 0 0 0 0 0 -2.9079 2.7093 5.2771 C 0 0 0 0 0 0 -2.4006 1.5380 5.8686 C 0 0 0 0 0 0 -1.5337 0.7024 5.1365 C 0 0 0 0 0 0 -1.1663 1.0408 3.8097 C 0 0 0 0 0 0 -1.6963 2.2120 3.2241 C 0 0 0 0 0 0 -2.5648 3.0468 3.9548 C 0 0 0 0 0 0 -0.3064 0.2478 3.0038 N 0 0 0 0 0 0 0.5518 -0.7266 3.3520 C 0 0 0 0 0 0 0.7412 -1.1122 4.5030 O 0 0 0 0 0 0 1.3445 -1.3778 2.2155 C 0 0 0 0 0 0 1.0757 -0.6381 0.5672 S 0 0 0 0 0 0 2.1767 -1.4184 -0.5756 C 0 0 0 0 0 0 2.3009 -0.8766 -1.8701 C 0 0 0 0 0 0 3.1675 -1.4711 -2.8081 C 0 0 0 0 0 0 3.9125 -2.6123 -2.4531 C 0 0 0 0 0 0 3.7888 -3.1581 -1.1606 C 0 0 0 0 0 0 2.9222 -2.5640 -0.2217 C 0 0 0 0 0 0 -0.8172 5.6222 8.6973 H 0 0 0 0 0 0 -0.4245 6.8697 7.5102 H 0 0 0 0 0 0 -1.9591 6.9435 8.3804 H 0 0 0 0 0 0 -3.2549 4.6021 8.2092 H 0 0 0 0 0 0 -2.6843 1.2834 6.8792 H 0 0 0 0 0 0 -1.1703 -0.1959 5.6127 H 0 0 0 0 0 0 -1.4348 2.4885 2.2129 H 0 0 0 0 0 0 -2.9587 3.9525 3.5163 H 0 0 0 0 0 0 -0.2823 0.4652 2.0166 H 0 0 0 0 0 0 1.0799 -2.4347 2.1818 H 0 0 0 0 0 0 2.4043 -1.3151 2.4639 H 0 0 0 0 0 0 1.7303 -0.0015 -2.1452 H 0 0 0 0 0 0 3.2598 -1.0512 -3.7993 H 0 0 0 0 0 0 4.5775 -3.0693 -3.1723 H 0 0 0 0 0 0 4.3587 -4.0349 -0.8890 H 0 0 0 0 0 0 2.8427 -3.0043 0.7594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01150869 > -34.1695 > 0.000104307 > 1 > ZINC01150869-704 $$$$ ZINC01151507 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -1.5351 5.4706 7.9783 C 0 0 0 0 0 0 -2.8796 5.9914 7.4330 C 0 0 1 0 0 0 -2.6597 6.8951 6.8612 H 0 0 0 0 0 0 -3.5865 4.9957 6.4832 C 0 0 0 0 0 0 -2.8162 4.7017 5.1917 C 0 0 0 0 0 0 -2.2487 5.6179 4.6008 O 0 0 0 0 0 0 -2.8096 3.4186 4.7886 N 0 0 0 0 0 0 -2.1838 2.8394 3.6515 C 0 0 0 0 0 0 -1.8267 3.5761 2.4940 C 0 0 0 0 0 0 -1.2188 2.9297 1.3993 C 0 0 0 0 0 0 -0.9732 1.5455 1.4533 C 0 0 0 0 0 0 -1.3422 0.7995 2.5880 C 0 0 0 0 0 0 -1.9479 1.4467 3.6831 C 0 0 0 0 0 0 -0.1917 0.7345 0.0577 S 0 0 0 0 0 0 -0.6247 1.4024 -1.1784 O 0 0 0 0 0 0 -0.3286 -0.7225 0.2006 O 0 0 0 0 0 0 1.4632 1.1260 0.2439 N 0 0 0 0 0 0 2.2495 0.8357 1.3527 C 0 0 0 0 0 0 1.7968 0.4039 2.4087 O 0 0 0 0 0 0 3.7382 1.1041 1.1822 C 0 0 0 0 0 0 -3.8081 6.3938 8.5723 C 0 0 0 0 0 0 -4.2102 5.4497 9.5433 C 0 0 0 0 0 0 -5.0732 5.8291 10.5897 C 0 0 0 0 0 0 -5.5410 7.1544 10.6720 C 0 0 0 0 0 0 -5.1450 8.0998 9.7069 C 0 0 0 0 0 0 -4.2817 7.7207 8.6605 C 0 0 0 0 0 0 -1.6546 4.5490 8.5474 H 0 0 0 0 0 0 -0.8257 5.2740 7.1739 H 0 0 0 0 0 0 -1.0753 6.2085 8.6367 H 0 0 0 0 0 0 -4.5500 5.4114 6.1859 H 0 0 0 0 0 0 -3.8029 4.0674 7.0119 H 0 0 0 0 0 0 -3.2631 2.7708 5.4122 H 0 0 0 0 0 0 -2.0154 4.6369 2.4197 H 0 0 0 0 0 0 -0.9449 3.4874 0.5158 H 0 0 0 0 0 0 -1.1423 -0.2622 2.6154 H 0 0 0 0 0 0 -2.2155 0.8610 4.5504 H 0 0 0 0 0 0 1.8539 1.4900 -0.6191 H 0 0 0 0 0 0 3.9163 2.1581 0.9703 H 0 0 0 0 0 0 4.2744 0.8445 2.0955 H 0 0 0 0 0 0 4.1437 0.5041 0.3678 H 0 0 0 0 0 0 -3.8581 4.4302 9.4921 H 0 0 0 0 0 0 -5.3759 5.1034 11.3305 H 0 0 0 0 0 0 -6.2025 7.4461 11.4749 H 0 0 0 0 0 0 -5.5030 9.1172 9.7686 H 0 0 0 0 0 0 -3.9861 8.4559 7.9258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01151507 > 2_S_21_4_1_3 > -32.6862 > 5.87115e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC01151507-705 $$$$ ZINC01151508 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.4982 7.0789 6.2282 C 0 0 0 0 0 0 -2.9935 6.1120 7.3175 C 0 0 2 0 0 0 -1.9519 6.3736 7.5140 H 0 0 0 0 0 0 -3.0313 4.6262 6.8882 C 0 0 0 0 0 0 -2.1075 4.2853 5.7141 C 0 0 0 0 0 0 -0.9840 4.7802 5.6634 O 0 0 0 0 0 0 -2.6134 3.4454 4.7932 N 0 0 0 0 0 0 -2.0220 2.9452 3.6005 C 0 0 0 0 0 0 -0.6293 2.9784 3.3348 C 0 0 0 0 0 0 -0.1211 2.4420 2.1348 C 0 0 0 0 0 0 -0.9991 1.8641 1.2001 C 0 0 0 0 0 0 -2.3826 1.8206 1.4532 C 0 0 0 0 0 0 -2.8897 2.3559 2.6537 C 0 0 0 0 0 0 -0.3382 1.1733 -0.3174 S 0 0 0 0 0 0 0.7500 2.0374 -0.7976 O 0 0 0 0 0 0 -1.4481 0.8129 -1.2121 O 0 0 0 0 0 0 0.4093 -0.2798 0.1898 N 0 0 0 0 0 0 -0.2137 -1.3120 0.8817 C 0 0 0 0 0 0 -1.3100 -1.1992 1.4221 O 0 0 0 0 0 0 0.5622 -2.6207 0.9341 C 0 0 0 0 0 0 -3.7613 6.3117 8.6186 C 0 0 0 0 0 0 -5.1615 6.1293 8.6656 C 0 0 0 0 0 0 -5.8623 6.3106 9.8737 C 0 0 0 0 0 0 -5.1682 6.6744 11.0433 C 0 0 0 0 0 0 -3.7728 6.8566 11.0035 C 0 0 0 0 0 0 -3.0718 6.6756 9.7953 C 0 0 0 0 0 0 -2.8913 7.0161 5.3245 H 0 0 0 0 0 0 -4.5316 6.8754 5.9483 H 0 0 0 0 0 0 -3.4470 8.1111 6.5764 H 0 0 0 0 0 0 -4.0554 4.3317 6.6590 H 0 0 0 0 0 0 -2.7138 4.0059 7.7272 H 0 0 0 0 0 0 -3.5673 3.1644 4.9524 H 0 0 0 0 0 0 0.0726 3.4026 4.0368 H 0 0 0 0 0 0 0.9380 2.4704 1.9256 H 0 0 0 0 0 0 -3.0431 1.3629 0.7309 H 0 0 0 0 0 0 -3.9535 2.3075 2.8351 H 0 0 0 0 0 0 1.2975 -0.4113 -0.2832 H 0 0 0 0 0 0 1.5302 -2.4744 1.4126 H 0 0 0 0 0 0 0.0075 -3.3645 1.5067 H 0 0 0 0 0 0 0.7180 -3.0124 -0.0709 H 0 0 0 0 0 0 -5.7059 5.8512 7.7754 H 0 0 0 0 0 0 -6.9333 6.1718 9.9032 H 0 0 0 0 0 0 -5.7055 6.8144 11.9702 H 0 0 0 0 0 0 -3.2387 7.1361 11.9001 H 0 0 0 0 0 0 -2.0007 6.8181 9.7786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01151508 > 2_R_21_4_1_3 > -32.5753 > 0.000159429 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC01151508-706 $$$$ ZINC01159067 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3289 2.1757 0.0183 C 0 0 0 0 0 0 -0.0169 1.4193 -0.0014 C 0 0 0 0 0 0 1.2007 2.1179 -0.0872 C 0 0 0 0 0 0 2.4272 1.4224 -0.1022 C 0 0 0 0 0 0 2.4406 0.0044 -0.0212 C 0 0 0 0 0 0 1.2079 -0.6974 0.0550 C 0 0 0 0 0 0 -0.0091 0.0148 0.0690 C 0 0 0 0 0 0 1.1575 -2.2149 0.1212 C 0 0 0 0 0 0 3.7640 -0.7572 -0.0297 C 0 0 0 0 0 0 4.2326 -1.1414 -1.7431 S 0 0 0 0 0 0 5.7475 -2.0040 -1.4408 C 0 0 0 0 0 0 6.2565 -2.2685 -0.2414 N 0 0 0 0 0 0 7.4585 -2.9060 -0.5058 N 0 0 0 0 0 0 7.6657 -3.0169 -1.7856 N 0 0 0 0 0 0 6.5818 -2.4726 -2.3844 N 0 0 0 0 0 0 6.3993 -2.3518 -3.7830 C 0 0 0 0 0 0 5.2096 -2.7876 -4.4089 C 0 0 0 0 0 0 5.0536 -2.6654 -5.8041 C 0 0 0 0 0 0 6.0876 -2.1097 -6.5925 C 0 0 0 0 0 0 7.2889 -1.7099 -5.9688 C 0 0 0 0 0 0 7.4447 -1.8291 -4.5737 C 0 0 0 0 0 0 5.9455 -1.9842 -8.0813 C 0 0 0 0 0 0 6.9048 -2.0755 -8.8367 O 0 0 0 0 0 0 4.7319 -1.6940 -8.5315 N 0 0 0 0 0 0 3.7124 2.2266 -0.2087 C 0 0 0 0 0 0 -1.6075 2.4166 1.0443 H 0 0 0 0 0 0 -1.2505 3.1061 -0.5448 H 0 0 0 0 0 0 -2.1281 1.5813 -0.4252 H 0 0 0 0 0 0 1.1914 3.1969 -0.1426 H 0 0 0 0 0 0 -0.9462 -0.5190 0.1336 H 0 0 0 0 0 0 1.7447 -2.6573 -0.6836 H 0 0 0 0 0 0 1.5472 -2.5682 1.0761 H 0 0 0 0 0 0 0.1363 -2.5835 0.0219 H 0 0 0 0 0 0 4.5522 -0.1762 0.4479 H 0 0 0 0 0 0 3.6883 -1.6766 0.5497 H 0 0 0 0 0 0 4.4127 -3.2224 -3.8225 H 0 0 0 0 0 0 4.1415 -3.0173 -6.2634 H 0 0 0 0 0 0 8.0962 -1.3099 -6.5673 H 0 0 0 0 0 0 8.3708 -1.5190 -4.1100 H 0 0 0 0 0 0 3.9753 -1.5525 -7.8846 H 0 0 0 0 0 0 4.6177 -1.5722 -9.5244 H 0 0 0 0 0 0 4.3364 1.8537 -1.0211 H 0 0 0 0 0 0 3.5079 3.2783 -0.4102 H 0 0 0 0 0 0 4.2765 2.1699 0.7224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC01159067 > -5.06974 > 0.000119641 > 1 > ZINC01159067-707 $$$$ ZINC01159464 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.5683 1.9972 3.2718 C 0 0 0 0 0 0 0.0371 2.3867 1.9057 C 0 0 0 0 0 0 -1.2135 1.9022 1.4708 C 0 0 0 0 0 0 -1.7262 2.2514 0.2062 C 0 0 0 0 0 0 -0.9633 3.1026 -0.6309 C 0 0 0 0 0 0 0.2893 3.5921 -0.2042 C 0 0 0 0 0 0 0.7901 3.2338 1.0656 C 0 0 0 0 0 0 2.5865 3.9341 1.6809 Br 0 0 0 0 0 0 1.0957 4.5027 -1.1107 C 0 0 0 0 0 0 -2.9553 1.7295 -0.1307 O 0 0 0 0 0 0 -3.5074 2.0706 -1.4030 C 0 0 0 0 0 0 -4.8700 1.3948 -1.5753 C 0 0 0 0 0 0 -5.4771 1.5273 -2.6361 O 0 0 0 0 0 0 -5.3046 0.6780 -0.5249 N 0 0 0 0 0 0 -6.5015 -0.0687 -0.3569 C 0 0 0 0 0 0 -7.6458 0.0857 -1.1755 C 0 0 0 0 0 0 -8.8021 -0.6829 -0.9362 C 0 0 0 0 0 0 -8.8340 -1.6204 0.1210 C 0 0 0 0 0 0 -7.7025 -1.7530 0.9523 C 0 0 0 0 0 0 -6.5459 -0.9852 0.7146 C 0 0 0 0 0 0 -10.0612 -2.4386 0.3966 C 0 0 0 0 0 0 -10.3606 -2.8059 1.5261 O 0 0 0 0 0 0 -10.7671 -2.8084 -0.6639 N 0 0 0 0 0 0 1.5206 1.4754 3.1724 H 0 0 0 0 0 0 0.7273 2.8861 3.8830 H 0 0 0 0 0 0 -0.1236 1.3417 3.8009 H 0 0 0 0 0 0 -1.7923 1.2537 2.1118 H 0 0 0 0 0 0 -1.3201 3.3935 -1.6068 H 0 0 0 0 0 0 2.0633 4.0524 -1.3344 H 0 0 0 0 0 0 0.5837 4.6905 -2.0545 H 0 0 0 0 0 0 1.2699 5.4626 -0.6235 H 0 0 0 0 0 0 -3.6440 3.1497 -1.4881 H 0 0 0 0 0 0 -2.8520 1.7380 -2.2094 H 0 0 0 0 0 0 -4.6381 0.6478 0.2334 H 0 0 0 0 0 0 -7.6664 0.7982 -1.9865 H 0 0 0 0 0 0 -9.6674 -0.5309 -1.5639 H 0 0 0 0 0 0 -7.7242 -2.4508 1.7780 H 0 0 0 0 0 0 -5.6927 -1.1119 1.3650 H 0 0 0 0 0 0 -10.4572 -2.5479 -1.5844 H 0 0 0 0 0 0 -11.5782 -3.3848 -0.5124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01159464 > -19.8511 > 8.59117e-05 > 1 > ZINC01159464-708 $$$$ ZINC01164451 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.0181 1.3778 -1.6910 C 0 0 0 0 0 0 -4.8085 2.2299 -0.4285 C 0 0 0 0 0 0 -3.3866 2.4371 -0.1332 N 0 0 0 0 0 0 -2.6507 1.6105 0.6518 C 0 0 0 0 0 0 -3.0092 0.5850 1.2298 O 0 0 0 0 0 0 -1.2807 2.1788 0.6921 C 0 0 0 0 0 0 -0.1304 1.7319 1.3610 C 0 0 0 0 0 0 1.0437 2.5096 1.2085 C 0 0 0 0 0 0 1.0506 3.6873 0.4011 C 0 0 0 0 0 0 -0.1413 4.1092 -0.2450 C 0 0 0 0 0 0 -1.2871 3.3151 -0.0735 C 0 0 0 0 0 0 -2.6614 3.4811 -0.6089 C 0 0 0 0 0 0 -3.0333 4.3963 -1.3420 O 0 0 0 0 0 0 2.2959 4.5155 0.2589 C 0 0 0 0 0 0 2.2190 5.7361 0.1369 O 0 0 0 0 0 0 3.4316 3.8011 0.1913 N 0 0 0 0 0 0 4.7790 4.2412 0.0723 C 0 0 0 0 0 0 5.1872 5.5606 0.3874 C 0 0 0 0 0 0 6.5374 5.9397 0.2722 C 0 0 0 0 0 0 7.4967 5.0022 -0.1506 C 0 0 0 0 0 0 7.1042 3.6869 -0.4546 C 0 0 0 0 0 0 5.7524 3.2985 -0.3437 C 0 0 0 0 0 0 5.3667 1.8681 -0.6837 C 0 0 0 0 0 0 8.8076 5.3561 -0.2656 O 0 0 0 0 0 0 -4.5801 1.8529 -2.5698 H 0 0 0 0 0 0 -4.5720 0.3883 -1.5832 H 0 0 0 0 0 0 -6.0812 1.2381 -1.8901 H 0 0 0 0 0 0 -5.2961 1.7510 0.4229 H 0 0 0 0 0 0 -5.3041 3.1949 -0.5506 H 0 0 0 0 0 0 -0.1519 0.8396 1.9716 H 0 0 0 0 0 0 1.9372 2.2026 1.7336 H 0 0 0 0 0 0 -0.1717 5.0085 -0.8465 H 0 0 0 0 0 0 3.2952 2.8050 0.1762 H 0 0 0 0 0 0 4.4820 6.3036 0.7280 H 0 0 0 0 0 0 6.8218 6.9526 0.5150 H 0 0 0 0 0 0 7.8529 2.9772 -0.7756 H 0 0 0 0 0 0 4.6145 1.8516 -1.4730 H 0 0 0 0 0 0 6.2274 1.2985 -1.0359 H 0 0 0 0 0 0 4.9682 1.3597 0.1945 H 0 0 0 0 0 0 8.9749 6.2630 -0.0608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 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 24 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01164451 > 33.7897 > 6.60493e-05 > 1 > ZINC01164451-709 $$$$ ZINC01170602 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7360 -0.7875 -2.7226 C 0 0 0 0 0 0 2.8129 -0.2753 -3.6721 O 0 0 0 0 0 0 1.7769 0.5086 -3.2140 C 0 0 0 0 0 0 0.8761 1.0019 -4.1769 C 0 0 0 0 0 0 -0.2129 1.8116 -3.8003 C 0 0 0 0 0 0 -0.4258 2.1470 -2.4446 C 0 0 0 0 0 0 0.4785 1.6521 -1.4745 C 0 0 0 0 0 0 1.5678 0.8420 -1.8534 C 0 0 0 0 0 0 -1.5896 3.0081 -2.0791 C 0 0 0 0 0 0 -2.3822 3.4564 -2.9106 O 0 0 0 0 0 0 -1.6718 3.2374 -0.7434 O 0 0 0 0 0 0 -2.6690 4.0227 -0.2157 C 0 0 0 0 0 0 -3.5242 3.4695 0.7580 C 0 0 0 0 0 0 -4.5331 4.2563 1.3445 C 0 0 0 0 0 0 -4.6892 5.6023 0.9631 C 0 0 0 0 0 0 -3.8426 6.1716 -0.0131 C 0 0 0 0 0 0 -2.8230 5.3800 -0.5819 C 0 0 0 0 0 0 -3.9578 7.5814 -0.4241 C 0 0 0 0 0 0 -5.0375 8.2861 -0.8509 C 0 0 0 0 0 0 -6.3750 7.7094 -1.1104 C 0 0 0 0 0 0 -6.6842 6.5268 -0.9844 O 0 0 0 0 0 0 -7.3268 8.5608 -1.5247 N 0 0 0 0 0 0 -7.1870 9.8726 -1.7499 C 0 0 0 0 0 0 -8.1232 10.5644 -2.1294 O 0 0 0 0 0 0 -5.9705 10.3896 -1.5411 N 0 0 0 0 0 0 -4.8814 9.7272 -1.1222 C 0 0 0 0 0 0 -3.8300 10.3521 -0.9802 O 0 0 0 0 0 0 4.2543 0.0157 -2.1972 H 0 0 0 0 0 0 3.2430 -1.4362 -1.9973 H 0 0 0 0 0 0 4.4890 -1.3831 -3.2385 H 0 0 0 0 0 0 1.0240 0.7548 -5.2182 H 0 0 0 0 0 0 -0.8879 2.1751 -4.5628 H 0 0 0 0 0 0 0.3511 1.8859 -0.4274 H 0 0 0 0 0 0 2.2301 0.4886 -1.0783 H 0 0 0 0 0 0 -3.4075 2.4374 1.0552 H 0 0 0 0 0 0 -5.1902 3.8268 2.0866 H 0 0 0 0 0 0 -5.4691 6.1932 1.4213 H 0 0 0 0 0 0 -2.1600 5.8116 -1.3179 H 0 0 0 0 0 0 -3.0333 8.1269 -0.2925 H 0 0 0 0 0 0 -8.2382 8.1658 -1.6948 H 0 0 0 0 0 0 -5.8604 11.3757 -1.7173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 M END > ZINC01170602 > -26.7642 > 0.000104779 > 1 > ZINC01170602-710 $$$$ ZINC01175432 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3128 1.3716 -3.5442 C 0 0 0 0 0 0 0.9784 2.5828 -2.6720 C 0 0 0 0 0 0 1.8916 2.6154 -1.5854 O 0 0 0 0 0 0 1.7782 3.6418 -0.6695 C 0 0 0 0 0 0 0.8004 4.6663 -0.7214 C 0 0 0 0 0 0 0.7658 5.6821 0.2582 C 0 0 0 0 0 0 1.7042 5.6575 1.3132 C 0 0 0 0 0 0 2.6788 4.6448 1.3736 C 0 0 0 0 0 0 2.7107 3.6468 0.3847 C 0 0 0 0 0 0 3.6447 2.6588 0.4299 O 0 0 0 0 0 0 -0.2875 6.7091 0.1819 C 0 0 0 0 0 0 -0.1929 8.0648 0.2110 C 0 0 0 0 0 0 1.0785 8.8089 0.2020 C 0 0 0 0 0 0 2.1995 8.3132 0.1224 O 0 0 0 0 0 0 0.9933 10.1408 0.2715 N 0 0 0 0 0 0 -0.1197 10.8792 0.3179 C 0 0 0 0 0 0 -0.0234 12.1040 0.3665 O 0 0 0 0 0 0 -1.3063 10.2223 0.2811 N 0 0 0 0 0 0 -1.4309 8.8676 0.2177 C 0 0 0 0 0 0 -2.5496 8.3427 0.1559 O 0 0 0 0 0 0 -2.4906 11.0008 0.4196 C 0 0 0 0 0 0 -3.1761 11.4868 -0.7169 C 0 0 0 0 0 0 -4.3452 12.2563 -0.5552 C 0 0 0 0 0 0 -4.8304 12.5409 0.7369 C 0 0 0 0 0 0 -4.1468 12.0556 1.8696 C 0 0 0 0 0 0 -2.9787 11.2866 1.7126 C 0 0 0 0 0 0 -2.3226 10.8194 2.8025 F 0 0 0 0 0 0 0.6351 1.3043 -4.3952 H 0 0 0 0 0 0 2.3302 1.4375 -3.9305 H 0 0 0 0 0 0 1.2292 0.4455 -2.9751 H 0 0 0 0 0 0 1.0585 3.4953 -3.2652 H 0 0 0 0 0 0 -0.0463 2.4998 -2.3065 H 0 0 0 0 0 0 0.0660 4.6935 -1.5111 H 0 0 0 0 0 0 1.6878 6.4176 2.0803 H 0 0 0 0 0 0 3.4014 4.6327 2.1762 H 0 0 0 0 0 0 3.5106 2.0924 -0.3180 H 0 0 0 0 0 0 -1.2796 6.2789 0.1784 H 0 0 0 0 0 0 1.8651 10.6457 0.2797 H 0 0 0 0 0 0 -2.8102 11.2722 -1.7102 H 0 0 0 0 0 0 -4.8703 12.6286 -1.4234 H 0 0 0 0 0 0 -5.7270 13.1312 0.8602 H 0 0 0 0 0 0 -4.5149 12.2708 2.8617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 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 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC01175432 > -25.7155 > 0.00011245 > 1 > ZINC01175432-711 $$$$ ZINC01177047 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 13.6593 5.7355 -0.4775 C 0 0 0 0 0 0 13.0680 4.5861 -1.3172 C 0 0 0 0 0 0 13.8826 3.3009 -1.0714 C 0 0 0 0 0 0 13.2249 4.9638 -2.8063 C 0 0 0 0 0 0 11.6021 4.3521 -0.9090 C 0 0 0 0 0 0 10.5296 4.4769 -1.8246 C 0 0 0 0 0 0 9.2015 4.2546 -1.4133 C 0 0 0 0 0 0 8.9036 3.9031 -0.0839 C 0 0 0 0 0 0 9.9697 3.7762 0.8378 C 0 0 0 0 0 0 11.2977 3.9986 0.4258 C 0 0 0 0 0 0 7.5770 3.7051 0.2287 O 0 0 0 0 0 0 7.2488 3.3475 1.5719 C 0 0 0 0 0 0 5.7337 3.1759 1.7054 C 0 0 0 0 0 0 5.2608 2.8228 2.7835 O 0 0 0 0 0 0 5.0190 3.4245 0.5947 N 0 0 0 0 0 0 3.6188 3.3571 0.3633 C 0 0 0 0 0 0 2.6472 3.2678 1.4078 C 0 0 0 0 0 0 1.2618 3.2154 1.1189 C 0 0 0 0 0 0 0.8912 3.2607 -0.2329 C 0 0 0 0 0 0 1.8186 3.3544 -1.2403 C 0 0 0 0 0 0 3.1978 3.4087 -0.9900 C 0 0 0 0 0 0 1.0747 3.3818 -2.5223 C 0 0 0 0 0 0 1.5633 3.4619 -3.6455 O 0 0 0 0 0 0 -0.2262 3.3030 -2.1917 N 0 0 0 0 0 0 -0.4499 3.2277 -0.8679 C 0 0 0 0 0 0 -1.5305 3.1494 -0.2915 O 0 0 0 0 0 0 13.6579 5.5099 0.5887 H 0 0 0 0 0 0 14.6922 5.9442 -0.7579 H 0 0 0 0 0 0 13.0900 6.6555 -0.6160 H 0 0 0 0 0 0 13.4744 2.4635 -1.6387 H 0 0 0 0 0 0 14.9233 3.4243 -1.3726 H 0 0 0 0 0 0 13.8871 3.0105 -0.0210 H 0 0 0 0 0 0 12.6950 5.8864 -3.0462 H 0 0 0 0 0 0 14.2720 5.1232 -3.0661 H 0 0 0 0 0 0 12.8519 4.1771 -3.4632 H 0 0 0 0 0 0 10.6951 4.7436 -2.8565 H 0 0 0 0 0 0 8.4005 4.3559 -2.1305 H 0 0 0 0 0 0 9.8003 3.5089 1.8694 H 0 0 0 0 0 0 12.0884 3.8937 1.1534 H 0 0 0 0 0 0 7.5719 4.1230 2.2679 H 0 0 0 0 0 0 7.7298 2.4083 1.8495 H 0 0 0 0 0 0 5.6023 3.6580 -0.1967 H 0 0 0 0 0 0 2.9410 3.2441 2.4463 H 0 0 0 0 0 0 0.5198 3.1459 1.9018 H 0 0 0 0 0 0 3.8969 3.4821 -1.8112 H 0 0 0 0 0 0 -0.9645 3.3010 -2.8707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 M END > ZINC01177047 > -4.30304 > 9.05109e-05 > 1 > ZINC01177047-712 $$$$ ZINC01177943 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.1438 1.1866 -2.1812 C 0 0 0 0 0 0 2.8663 1.6675 -1.5249 C 0 0 0 0 0 0 2.7396 1.6449 -0.1221 C 0 0 0 0 0 0 1.5505 2.0897 0.4879 C 0 0 0 0 0 0 0.4716 2.5621 -0.2938 C 0 0 0 0 0 0 0.6070 2.5790 -1.7038 C 0 0 0 0 0 0 1.7962 2.1338 -2.3139 C 0 0 0 0 0 0 -0.7717 3.0286 0.3867 C 0 0 0 0 0 0 -0.9203 3.0137 1.6108 O 0 0 0 0 0 0 -1.7058 3.4810 -0.4830 O 0 0 0 0 0 0 -2.9051 3.9552 -0.0118 C 0 0 0 0 0 0 -4.0023 3.0737 0.0907 C 0 0 0 0 0 0 -5.2540 3.5436 0.5300 C 0 0 0 0 0 0 -5.4163 4.9020 0.8587 C 0 0 0 0 0 0 -4.3297 5.7892 0.7399 C 0 0 0 0 0 0 -3.0734 5.3298 0.2864 C 0 0 0 0 0 0 -1.9310 6.2558 0.1894 C 0 0 0 0 0 0 -1.7896 7.3683 -0.5738 C 0 0 0 0 0 0 -2.7776 7.8267 -1.5734 C 0 0 0 0 0 0 -3.8349 7.2613 -1.8452 O 0 0 0 0 0 0 -2.4798 8.9542 -2.2386 N 0 0 0 0 0 0 -1.3727 9.6949 -2.1054 C 0 0 0 0 0 0 -1.1953 10.7111 -2.7649 O 0 0 0 0 0 0 -0.4681 9.2664 -1.2168 N 0 0 0 0 0 0 -0.5628 8.1744 -0.4426 C 0 0 0 0 0 0 0.3616 7.9138 0.3271 O 0 0 0 0 0 0 4.0837 0.1166 -2.3813 H 0 0 0 0 0 0 4.3164 1.7043 -3.1252 H 0 0 0 0 0 0 5.0044 1.3682 -1.5368 H 0 0 0 0 0 0 3.5523 1.2868 0.4937 H 0 0 0 0 0 0 1.4702 2.0673 1.5661 H 0 0 0 0 0 0 -0.1960 2.9306 -2.3353 H 0 0 0 0 0 0 1.8819 2.1515 -3.3910 H 0 0 0 0 0 0 -3.8812 2.0310 -0.1641 H 0 0 0 0 0 0 -6.0887 2.8627 0.6134 H 0 0 0 0 0 0 -6.3759 5.2660 1.1968 H 0 0 0 0 0 0 -4.4685 6.8306 0.9900 H 0 0 0 0 0 0 -1.1340 6.0153 0.8799 H 0 0 0 0 0 0 -3.1574 9.2689 -2.9150 H 0 0 0 0 0 0 0.3695 9.8183 -1.1188 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 M END > ZINC01177943 > -31.9671 > 8.88811e-05 > 1 > ZINC01177943-713 $$$$ ZINC01178204 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.4839 -0.3803 0.3428 C 0 0 0 0 0 0 1.7309 -0.7280 -0.2110 C 0 0 0 0 0 0 2.5750 0.2727 -0.7292 C 0 0 0 0 0 0 2.1700 1.6217 -0.6929 C 0 0 0 0 0 0 0.9217 1.9765 -0.1404 C 0 0 0 0 0 0 0.0764 0.9675 0.3801 C 0 0 0 0 0 0 0.6202 3.3605 -0.1590 N 0 0 0 0 0 0 -0.4402 4.0324 0.3114 C 0 0 0 0 0 0 -1.4496 3.5169 0.7876 O 0 0 0 0 0 0 -0.3641 5.5227 0.1303 C 0 0 0 0 0 0 0.8822 6.2111 0.2409 C 0 0 0 0 0 0 0.9605 7.6171 0.0874 C 0 0 0 0 0 0 -0.2408 8.2966 -0.1676 C 0 0 0 0 0 0 -1.4440 7.6470 -0.2608 C 0 0 0 0 0 0 -1.5564 6.2547 -0.1136 C 0 0 0 0 0 0 -2.4837 8.6738 -0.5235 C 0 0 0 0 0 0 -3.6821 8.4455 -0.6878 O 0 0 0 0 0 0 -1.8361 9.8638 -0.5746 N 0 0 0 0 0 0 -0.5038 9.7426 -0.3681 C 0 0 0 0 0 0 0.3488 10.6308 -0.3517 O 0 0 0 0 0 0 -2.5113 11.1496 -0.7533 C 0 0 0 0 0 0 -2.6292 11.8875 0.5891 C 0 0 1 0 0 0 -1.6404 12.1347 0.9795 H 0 0 0 0 0 0 -3.4692 13.1625 0.5287 C 0 0 0 0 0 0 -4.0300 13.2304 1.9319 C 0 0 0 0 0 0 -4.3025 11.7590 2.2212 C 0 0 0 0 0 0 -3.2682 11.0488 1.5481 O 0 0 0 0 0 0 2.9849 2.6011 -1.1917 O 0 0 0 0 0 0 -0.1650 -1.1473 0.7408 H 0 0 0 0 0 0 2.0391 -1.7633 -0.2375 H 0 0 0 0 0 0 3.5289 -0.0080 -1.1502 H 0 0 0 0 0 0 -0.8859 1.1985 0.8109 H 0 0 0 0 0 0 1.3487 3.9132 -0.5857 H 0 0 0 0 0 0 1.7897 5.6654 0.4585 H 0 0 0 0 0 0 1.8970 8.1511 0.1702 H 0 0 0 0 0 0 -2.5184 5.7640 -0.1826 H 0 0 0 0 0 0 -1.9572 11.7592 -1.4688 H 0 0 0 0 0 0 -3.5023 10.9960 -1.1842 H 0 0 0 0 0 0 -2.8859 14.0422 0.2552 H 0 0 0 0 0 0 -4.2844 13.0564 -0.1886 H 0 0 0 0 0 0 -4.9218 13.8525 2.0118 H 0 0 0 0 0 0 -3.2777 13.6154 2.6216 H 0 0 0 0 0 0 -5.2626 11.4583 1.7994 H 0 0 0 0 0 0 -4.3151 11.5344 3.2880 H 0 0 0 0 0 0 3.7892 2.2608 -1.5537 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 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 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01178204 > 22_R_27_21_24_23 > 14.5145 > 7.47882e-05 > 1 > 22_R_27_21_24_23 > 22_R_27_21_24_23 > ZINC01178204-714 $$$$ ZINC01178205 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.4847 -0.2406 0.7076 C 0 0 0 0 0 0 1.6072 -0.6876 -0.0154 C 0 0 0 0 0 0 2.3770 0.2282 -0.7578 C 0 0 0 0 0 0 2.0223 1.5917 -0.7763 C 0 0 0 0 0 0 0.8984 2.0456 -0.0550 C 0 0 0 0 0 0 0.1276 1.1218 0.6907 C 0 0 0 0 0 0 0.6371 3.4347 -0.1479 N 0 0 0 0 0 0 -0.3070 4.1893 0.4320 C 0 0 0 0 0 0 -1.2339 3.7601 1.1163 O 0 0 0 0 0 0 -0.2216 5.6543 0.1064 C 0 0 0 0 0 0 1.0438 6.2948 -0.0620 C 0 0 0 0 0 0 1.1335 7.6782 -0.3529 C 0 0 0 0 0 0 -0.0739 8.3861 -0.4568 C 0 0 0 0 0 0 -1.2924 7.7832 -0.2831 C 0 0 0 0 0 0 -1.4169 6.4145 0.0065 C 0 0 0 0 0 0 -2.3307 8.8295 -0.4518 C 0 0 0 0 0 0 -3.5457 8.6520 -0.3665 O 0 0 0 0 0 0 -1.6713 9.9811 -0.7211 N 0 0 0 0 0 0 -0.3255 9.8211 -0.7400 C 0 0 0 0 0 0 0.5456 10.6602 -0.9701 O 0 0 0 0 0 0 -2.3395 11.2713 -0.8927 C 0 0 0 0 0 0 -2.7847 11.8312 0.4667 C 0 0 2 0 0 0 -3.5210 11.1728 0.9314 H 0 0 0 0 0 0 -3.3588 13.2448 0.4023 C 0 0 0 0 0 0 -3.0377 13.7679 1.7846 C 0 0 0 0 0 0 -1.6591 13.1641 2.0280 C 0 0 0 0 0 0 -1.6670 11.9132 1.3467 O 0 0 0 0 0 0 2.7660 2.4892 -1.4927 O 0 0 0 0 0 0 -0.1070 -0.9425 1.2779 H 0 0 0 0 0 0 1.8771 -1.7337 0.0005 H 0 0 0 0 0 0 3.2358 -0.1280 -1.3069 H 0 0 0 0 0 0 -0.7390 1.4298 1.2555 H 0 0 0 0 0 0 1.2969 3.9174 -0.7397 H 0 0 0 0 0 0 1.9598 5.7306 0.0444 H 0 0 0 0 0 0 2.0845 8.1764 -0.4811 H 0 0 0 0 0 0 -2.3894 5.9618 0.1490 H 0 0 0 0 0 0 -1.6711 11.9777 -1.3881 H 0 0 0 0 0 0 -3.2025 11.1532 -1.5499 H 0 0 0 0 0 0 -2.8382 13.8410 -0.3487 H 0 0 0 0 0 0 -4.4247 13.2599 0.1730 H 0 0 0 0 0 0 -3.7519 13.3772 2.5108 H 0 0 0 0 0 0 -3.0433 14.8564 1.8476 H 0 0 0 0 0 0 -1.4356 13.0416 3.0882 H 0 0 0 0 0 0 -0.8838 13.7933 1.5886 H 0 0 0 0 0 0 3.4869 2.0857 -1.9521 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 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 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01178205 > 22_S_27_21_24_23 > 14.3863 > 0.000109376 > 1 > 22_S_27_21_24_23 > 22_S_27_21_24_23 > ZINC01178205-715 $$$$ ZINC01188054 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6075 -1.1089 -2.3128 C 0 0 0 0 0 0 3.5551 0.1207 -1.6046 O 0 0 0 0 0 0 2.4073 0.4174 -0.9004 C 0 0 0 0 0 0 1.1880 -0.2808 -1.0676 C 0 0 0 0 0 0 0.0384 0.0460 -0.3159 C 0 0 0 0 0 0 0.1116 1.1093 0.6246 C 0 0 0 0 0 0 1.3222 1.8209 0.7703 C 0 0 0 0 0 0 2.4721 1.4863 0.0178 C 0 0 0 0 0 0 3.6786 2.1460 0.1305 O 0 0 0 0 0 0 3.7761 3.2360 1.0347 C 0 0 0 0 0 0 -1.0361 1.5048 1.4662 N 0 3 0 0 0 0 -1.1919 2.7024 1.6831 O 0 0 0 0 0 0 -1.7547 0.6293 1.9373 O 0 5 0 0 0 0 -1.2182 -0.6943 -0.5557 C 0 0 0 0 0 0 -1.4183 -2.0304 -0.6201 C 0 0 0 0 0 0 -0.4825 -3.1123 -0.3745 C 0 0 0 0 0 0 0.7066 -3.0734 -0.0712 O 0 0 0 0 0 0 -1.1789 -4.2303 -0.5312 N 0 0 0 0 0 0 -2.5126 -3.9777 -0.8346 N 0 0 0 0 0 0 -2.7009 -2.6472 -0.9060 C 0 0 0 0 0 0 -3.7548 -2.0737 -1.1810 O 0 0 0 0 0 0 -3.4424 -5.0385 -1.0399 C 0 0 0 0 0 0 -4.8127 -4.8901 -0.7190 C 0 0 0 0 0 0 -5.7109 -5.9582 -0.9074 C 0 0 0 0 0 0 -5.2501 -7.1872 -1.4146 C 0 0 0 0 0 0 -3.8889 -7.3475 -1.7334 C 0 0 0 0 0 0 -2.9888 -6.2805 -1.5450 C 0 0 0 0 0 0 4.6194 -1.2648 -2.6865 H 0 0 0 0 0 0 3.3597 -1.9545 -1.6689 H 0 0 0 0 0 0 2.9373 -1.1002 -3.1730 H 0 0 0 0 0 0 1.1141 -1.0801 -1.7876 H 0 0 0 0 0 0 1.3441 2.6263 1.4878 H 0 0 0 0 0 0 3.5936 2.9194 2.0625 H 0 0 0 0 0 0 4.7844 3.6478 0.9920 H 0 0 0 0 0 0 3.0828 4.0362 0.7722 H 0 0 0 0 0 0 -2.0763 -0.0666 -0.7564 H 0 0 0 0 0 0 -0.9232 -5.1914 -0.3741 H 0 0 0 0 0 0 -5.1908 -3.9588 -0.3213 H 0 0 0 0 0 0 -6.7556 -5.8321 -0.6614 H 0 0 0 0 0 0 -5.9413 -8.0053 -1.5604 H 0 0 0 0 0 0 -3.5360 -8.2900 -2.1270 H 0 0 0 0 0 0 -1.9526 -6.4265 -1.8113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 20 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 37 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC01188054 > 34.0446 > 9.70362e-05 > 1 > ZINC01188054-716 $$$$ ZINC01191511 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9769 -2.8185 -7.4737 C 0 0 0 0 0 0 1.7028 -1.5387 -6.6595 C 0 0 0 0 0 0 0.6421 -0.7157 -7.4223 C 0 0 0 0 0 0 2.9890 -0.6921 -6.5874 C 0 0 0 0 0 0 1.2577 -1.9199 -5.2356 C 0 0 0 0 0 0 2.1303 -2.6763 -4.4148 C 0 0 0 0 0 0 1.7600 -3.0417 -3.1057 C 0 0 0 0 0 0 0.5068 -2.6514 -2.6035 C 0 0 0 0 0 0 -0.3786 -1.9047 -3.4011 C 0 0 0 0 0 0 -0.0044 -1.5409 -4.7100 C 0 0 0 0 0 0 0.0568 -3.0890 -0.9255 S 0 0 0 0 0 0 0.5761 -4.4282 -0.6162 O 0 0 0 0 0 0 -1.3434 -2.7245 -0.6647 O 0 0 0 0 0 0 1.0129 -2.0254 0.0383 N 0 0 0 0 0 0 1.1921 -0.6970 -0.0766 C 0 0 0 0 0 0 0.1743 0.1436 -0.6127 C 0 0 0 0 0 0 0.3650 1.5396 -0.7416 C 0 0 0 0 0 0 1.5965 2.0539 -0.3122 C 0 0 0 0 0 0 2.5822 1.2505 0.2182 C 0 0 0 0 0 0 2.4205 -0.1369 0.3594 C 0 0 0 0 0 0 3.6511 2.0949 0.5340 N 0 0 0 0 0 0 4.5234 1.8010 0.9424 H 0 0 0 0 0 0 3.3391 3.3605 0.2132 C 0 0 0 0 0 0 4.0571 4.3396 0.3600 O 0 0 0 0 0 0 2.0988 3.3566 -0.2997 N 0 0 0 0 0 0 1.6041 4.1713 -0.6248 H 0 0 0 0 0 0 1.0881 -3.4486 -7.5258 H 0 0 0 0 0 0 2.2722 -2.5846 -8.4971 H 0 0 0 0 0 0 2.7767 -3.4196 -7.0415 H 0 0 0 0 0 0 0.4191 0.2243 -6.9160 H 0 0 0 0 0 0 0.9856 -0.4605 -8.4255 H 0 0 0 0 0 0 -0.2908 -1.2687 -7.5393 H 0 0 0 0 0 0 3.8162 -1.2360 -6.1317 H 0 0 0 0 0 0 3.3195 -0.3841 -7.5799 H 0 0 0 0 0 0 2.8311 0.2131 -5.9998 H 0 0 0 0 0 0 3.0968 -2.9845 -4.7850 H 0 0 0 0 0 0 2.4277 -3.6187 -2.4828 H 0 0 0 0 0 0 -1.3406 -1.6143 -3.0045 H 0 0 0 0 0 0 -0.7107 -0.9681 -5.2906 H 0 0 0 0 0 0 1.6764 -2.5273 0.6052 H 0 0 0 0 0 0 -0.7736 -0.2728 -0.9202 H 0 0 0 0 0 0 -0.4076 2.1758 -1.1473 H 0 0 0 0 0 0 3.2093 -0.7454 0.7764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC01191511 > -12.7903 > 5.67602e-05 > 1 > ZINC01191511-717 $$$$ ZINC01191528 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4588 3.5064 -0.3991 C 0 0 0 0 0 0 2.2430 3.9148 -1.0088 O 0 0 0 0 0 0 1.1377 3.1070 -0.8587 C 0 0 0 0 0 0 -0.0467 3.5226 -1.4979 C 0 0 0 0 0 0 -1.2266 2.7602 -1.3999 C 0 0 0 0 0 0 -1.2426 1.5646 -0.6498 C 0 0 0 0 0 0 -0.0574 1.1406 -0.0129 C 0 0 0 0 0 0 1.1237 1.9023 -0.1130 C 0 0 0 0 0 0 -2.4593 0.7600 -0.5213 C 0 0 0 0 0 0 -2.4524 -0.5786 -0.5922 N 0 0 0 0 0 0 -3.7647 -0.9965 -0.4204 N 0 0 0 0 0 0 -4.4852 0.1134 -0.2444 C 0 0 0 0 0 0 -3.7114 1.2083 -0.3035 N 0 0 0 0 0 0 -4.1249 2.5467 -0.1226 C 0 0 0 0 0 0 -3.6896 3.2731 1.0067 C 0 0 0 0 0 0 -4.0882 4.6128 1.1792 C 0 0 0 0 0 0 -4.9222 5.2290 0.2260 C 0 0 0 0 0 0 -5.3582 4.5060 -0.9015 C 0 0 0 0 0 0 -4.9600 3.1666 -1.0774 C 0 0 0 0 0 0 -6.2252 0.1600 0.0532 S 0 0 0 0 0 0 -6.5776 -1.6310 -0.0146 C 0 0 0 0 0 0 -8.0431 -2.0046 0.2096 C 0 0 0 0 0 0 -8.4213 -3.1566 0.0043 O 0 0 0 0 0 0 -8.8763 -1.0459 0.6369 N 0 0 0 0 0 0 -10.2211 -1.3220 0.8787 N 0 0 0 0 0 0 4.2349 4.2397 -0.6180 H 0 0 0 0 0 0 3.3600 3.4452 0.6854 H 0 0 0 0 0 0 3.7960 2.5443 -0.7871 H 0 0 0 0 0 0 -0.0460 4.4371 -2.0731 H 0 0 0 0 0 0 -2.1166 3.0987 -1.9089 H 0 0 0 0 0 0 -0.0549 0.2215 0.5561 H 0 0 0 0 0 0 2.0056 1.5384 0.3911 H 0 0 0 0 0 0 -3.0465 2.8086 1.7408 H 0 0 0 0 0 0 -3.7527 5.1685 2.0431 H 0 0 0 0 0 0 -5.2276 6.2572 0.3599 H 0 0 0 0 0 0 -5.9985 4.9795 -1.6319 H 0 0 0 0 0 0 -5.2977 2.6186 -1.9456 H 0 0 0 0 0 0 -6.2711 -2.0198 -0.9864 H 0 0 0 0 0 0 -5.9791 -2.1452 0.7380 H 0 0 0 0 0 0 -8.5239 -0.1103 0.7941 H 0 0 0 0 0 0 -10.7511 -1.1555 0.0252 H 0 0 0 0 0 0 -10.2971 -2.3197 1.0821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01191528 > 19.8623 > 0.000113871 > 1 > ZINC01191528-718 $$$$ ZINC01191698 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9828 6.4573 -0.7300 C 0 0 0 0 0 0 -1.9662 5.8382 0.6786 C 0 0 1 0 0 0 -1.0918 6.1767 1.2341 H 0 0 0 0 0 0 -3.1751 6.3176 1.4686 C 0 0 0 0 0 0 -4.3631 5.5552 1.4972 C 0 0 0 0 0 0 -5.4855 6.0140 2.2143 C 0 0 0 0 0 0 -5.4284 7.2414 2.9023 C 0 0 0 0 0 0 -4.2491 8.0105 2.8709 C 0 0 0 0 0 0 -3.1268 7.5508 2.1539 C 0 0 0 0 0 0 -1.9597 4.4152 0.5837 O 0 0 0 0 0 0 -0.8390 3.7432 0.1371 C 0 0 0 0 0 0 0.4457 4.3287 0.0244 C 0 0 0 0 0 0 1.5395 3.5729 -0.4331 C 0 0 0 0 0 0 1.3726 2.2216 -0.7950 C 0 0 0 0 0 0 0.1000 1.6315 -0.6637 C 0 0 0 0 0 0 -1.0107 2.3817 -0.2017 C 0 0 0 0 0 0 -2.2803 1.8589 -0.0606 O 0 0 0 0 0 0 -2.4941 0.4958 -0.3921 C 0 0 0 0 0 0 2.4980 1.3917 -1.2589 C 0 0 0 0 0 0 3.4140 1.6203 -2.2353 C 0 0 0 0 0 0 3.3885 2.7701 -3.1659 C 0 0 0 0 0 0 2.5312 3.6500 -3.1968 O 0 0 0 0 0 0 4.3903 2.8450 -4.0566 N 0 0 0 0 0 0 5.3937 1.9728 -4.2105 C 0 0 0 0 0 0 6.2617 2.1329 -5.0589 O 0 0 0 0 0 0 5.3972 0.9138 -3.3924 N 0 0 0 0 0 0 4.5032 0.6451 -2.4285 C 0 0 0 0 0 0 4.6449 -0.3806 -1.7625 O 0 0 0 0 0 0 -2.8716 6.1438 -1.2781 H 0 0 0 0 0 0 -1.9915 7.5460 -0.6791 H 0 0 0 0 0 0 -1.1149 6.1648 -1.3193 H 0 0 0 0 0 0 -4.4128 4.6134 0.9687 H 0 0 0 0 0 0 -6.3894 5.4228 2.2348 H 0 0 0 0 0 0 -6.2894 7.5930 3.4522 H 0 0 0 0 0 0 -4.2056 8.9536 3.3961 H 0 0 0 0 0 0 -2.2266 8.1472 2.1302 H 0 0 0 0 0 0 0.6238 5.3600 0.2811 H 0 0 0 0 0 0 2.5085 4.0437 -0.5097 H 0 0 0 0 0 0 -0.0060 0.5917 -0.9301 H 0 0 0 0 0 0 -2.2739 0.3017 -1.4426 H 0 0 0 0 0 0 -1.8939 -0.1658 0.2339 H 0 0 0 0 0 0 -3.5417 0.2465 -0.2242 H 0 0 0 0 0 0 2.6279 0.5008 -0.6596 H 0 0 0 0 0 0 4.3759 3.6346 -4.6827 H 0 0 0 0 0 0 6.1462 0.2503 -3.5126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC01191698 > 2_S_10_4_1_3 > -33.2148 > 6.77076e-05 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC01191698-719 $$$$ ZINC01196922 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8247 -3.3744 -0.4001 C 0 0 0 0 0 0 -3.5006 -2.6804 -0.1293 C 0 0 0 0 0 0 -3.5212 -1.2914 0.1279 C 0 0 0 0 0 0 -2.3296 -0.5869 0.3845 C 0 0 0 0 0 0 -1.0890 -1.2612 0.3725 C 0 0 0 0 0 0 -1.0646 -2.6473 0.1181 C 0 0 0 0 0 0 -2.2532 -3.3657 -0.1233 C 0 0 0 0 0 0 -2.0575 -5.1442 -0.4133 S 0 0 0 0 0 0 -3.2599 -5.6935 -1.0566 O 0 0 0 0 0 0 -0.7390 -5.3594 -1.0278 O 0 0 0 0 0 0 -1.9787 -5.8144 1.1881 N 0 0 0 0 0 0 -0.7535 -5.6505 1.9978 C 0 0 0 0 0 0 -0.9300 -4.5758 3.0889 C 0 0 0 0 0 0 -2.1881 -4.8252 3.9300 C 0 0 0 0 0 0 -3.4137 -4.9288 3.0137 C 0 0 0 0 0 0 -3.2163 -6.0314 1.9595 C 0 0 0 0 0 0 0.1909 -0.5432 0.6787 C 0 0 0 0 0 0 1.0737 -1.1059 1.3228 O 0 0 0 0 0 0 0.2843 0.6829 0.1375 N 0 0 0 0 0 0 1.3318 1.6412 0.2358 C 0 0 0 0 0 0 1.2975 2.7264 -0.6668 C 0 0 0 0 0 0 2.2895 3.7250 -0.6226 C 0 0 0 0 0 0 3.3235 3.6508 0.3287 C 0 0 0 0 0 0 3.3651 2.5789 1.2380 C 0 0 0 0 0 0 2.3722 1.5789 1.1971 C 0 0 0 0 0 0 4.3705 2.5189 2.1574 O 0 0 0 0 0 0 -4.9685 -4.2199 0.2703 H 0 0 0 0 0 0 -5.6686 -2.6995 -0.2573 H 0 0 0 0 0 0 -4.8631 -3.7341 -1.4289 H 0 0 0 0 0 0 -4.4598 -0.7554 0.1380 H 0 0 0 0 0 0 -2.3813 0.4698 0.6065 H 0 0 0 0 0 0 -0.1220 -3.1772 0.1213 H 0 0 0 0 0 0 -0.5178 -6.6095 2.4603 H 0 0 0 0 0 0 0.0950 -5.4093 1.3563 H 0 0 0 0 0 0 -0.9862 -3.5858 2.6388 H 0 0 0 0 0 0 -0.0497 -4.5595 3.7326 H 0 0 0 0 0 0 -2.3231 -4.0210 4.6537 H 0 0 0 0 0 0 -2.0738 -5.7473 4.5013 H 0 0 0 0 0 0 -3.5916 -3.9711 2.5241 H 0 0 0 0 0 0 -4.3043 -5.1403 3.6065 H 0 0 0 0 0 0 -4.0745 -6.0937 1.2909 H 0 0 0 0 0 0 -3.1502 -7.0035 2.4495 H 0 0 0 0 0 0 -0.4894 0.9325 -0.4562 H 0 0 0 0 0 0 0.5142 2.8031 -1.4071 H 0 0 0 0 0 0 2.2600 4.5499 -1.3194 H 0 0 0 0 0 0 4.0857 4.4161 0.3625 H 0 0 0 0 0 0 2.4196 0.7748 1.9148 H 0 0 0 0 0 0 4.3525 1.7359 2.6866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01196922 > 13.2838 > 6.33975e-05 > 1 > ZINC01196922-720 $$$$ ZINC01216699 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.5322 4.9879 -0.9801 C 0 0 0 0 0 0 0.3025 3.7585 -0.0861 C 0 0 0 0 0 0 -1.1412 3.2495 -0.1287 C 0 0 0 0 0 0 -2.0583 4.0333 -0.3651 O 0 0 0 0 0 0 -1.3032 1.9335 0.0937 N 0 0 0 0 0 0 -2.5014 1.1664 0.1189 C 0 0 0 0 0 0 -2.3795 -0.2300 -0.0363 C 0 0 0 0 0 0 -3.5219 -1.0511 -0.0129 C 0 0 0 0 0 0 -4.7974 -0.4879 0.1762 C 0 0 0 0 0 0 -4.9378 0.9085 0.3575 C 0 0 0 0 0 0 -3.7868 1.7247 0.3255 C 0 0 0 0 0 0 -6.1878 1.5608 0.5411 N 0 0 0 0 0 0 -7.3855 1.0447 0.8634 C 0 0 0 0 0 0 -7.5895 -0.1273 1.1739 O 0 0 0 0 0 0 -8.4991 2.0520 0.9338 C 0 0 0 0 0 0 -8.5677 3.1317 0.0263 C 0 0 0 0 0 0 -9.6289 4.0538 0.1038 C 0 0 0 0 0 0 -10.6465 3.9215 1.0765 C 0 0 0 0 0 0 -10.5943 2.8161 1.9732 C 0 0 0 0 0 0 -9.5238 1.8978 1.8906 C 0 0 0 0 0 0 -11.6713 2.5633 3.0173 C 0 0 0 0 0 0 -11.7263 4.9325 1.1100 N 0 3 0 0 0 0 -12.0820 5.4174 0.0405 O 0 0 0 0 0 0 -12.1926 5.2672 2.1940 O 0 5 0 0 0 0 1.5763 5.2993 -0.9562 H 0 0 0 0 0 0 0.2697 4.7770 -2.0174 H 0 0 0 0 0 0 -0.0728 5.8341 -0.6512 H 0 0 0 0 0 0 0.5486 4.0043 0.9473 H 0 0 0 0 0 0 0.9805 2.9617 -0.3933 H 0 0 0 0 0 0 -0.4504 1.4102 0.2071 H 0 0 0 0 0 0 -1.4114 -0.6856 -0.1860 H 0 0 0 0 0 0 -3.4230 -2.1188 -0.1441 H 0 0 0 0 0 0 -5.6521 -1.1482 0.1747 H 0 0 0 0 0 0 -3.9038 2.7872 0.4738 H 0 0 0 0 0 0 -6.1776 2.5632 0.4456 H 0 0 0 0 0 0 -7.8196 3.2573 -0.7437 H 0 0 0 0 0 0 -9.6666 4.8781 -0.5944 H 0 0 0 0 0 0 -9.4832 1.0542 2.5669 H 0 0 0 0 0 0 -11.5853 3.2794 3.8353 H 0 0 0 0 0 0 -12.6666 2.6525 2.5807 H 0 0 0 0 0 0 -11.5897 1.5618 3.4409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01216699 > 26.3038 > 0.00016186 > 1 > ZINC01216699-721 $$$$ ZINC01218273 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -2.7130 -0.0811 -2.6716 C 0 0 0 0 0 0 -2.8436 1.4346 -2.6092 C 0 0 0 0 0 0 -3.9171 1.9556 -2.8985 O 0 0 0 0 0 0 -1.7433 2.1004 -2.2180 N 0 0 0 0 0 0 -1.5418 3.4994 -2.0600 C 0 0 0 0 0 0 -2.3830 4.4871 -2.6245 C 0 0 0 0 0 0 -2.1059 5.8537 -2.4325 C 0 0 0 0 0 0 -0.9877 6.2637 -1.6773 C 0 0 0 0 0 0 -0.1339 5.2760 -1.1310 C 0 0 0 0 0 0 -0.4117 3.9094 -1.3230 C 0 0 0 0 0 0 -0.7767 7.6629 -1.5401 N 0 0 0 0 0 0 0.0456 8.3296 -0.7119 C 0 0 0 0 0 0 0.8044 7.8201 0.1078 O 0 0 0 0 0 0 -0.0177 9.8213 -0.8488 C 0 0 0 0 0 0 -1.2711 10.4700 -0.7842 C 0 0 0 0 0 0 -1.3662 11.8815 -0.8415 C 0 0 0 0 0 0 -0.1890 12.6538 -0.9560 C 0 0 0 0 0 0 1.0661 12.0027 -1.0159 C 0 0 0 0 0 0 1.1635 10.5965 -0.9720 C 0 0 0 0 0 0 2.4963 9.9803 -1.0904 N 0 3 0 0 0 0 3.3839 10.4125 -0.3634 O 0 0 0 0 0 0 2.6633 9.1374 -1.9663 O 0 5 0 0 0 0 -0.3405 14.0239 -1.0051 O 0 0 0 0 0 0 0.8236 14.8353 -1.0557 C 0 0 0 0 0 0 -2.5608 12.5680 -0.7847 O 0 0 0 0 0 0 -3.7597 11.8375 -0.5744 C 0 0 0 0 0 0 -3.6444 -0.5274 -3.0217 H 0 0 0 0 0 0 -1.9193 -0.3705 -3.3602 H 0 0 0 0 0 0 -2.4926 -0.4879 -1.6848 H 0 0 0 0 0 0 -0.9621 1.5199 -1.9595 H 0 0 0 0 0 0 -3.2460 4.2225 -3.2167 H 0 0 0 0 0 0 -2.7702 6.5814 -2.8747 H 0 0 0 0 0 0 0.7481 5.5361 -0.5655 H 0 0 0 0 0 0 0.2574 3.1800 -0.8908 H 0 0 0 0 0 0 -1.3363 8.2482 -2.1382 H 0 0 0 0 0 0 -2.1563 9.8645 -0.6630 H 0 0 0 0 0 0 1.9846 12.5614 -1.1094 H 0 0 0 0 0 0 1.4615 14.6740 -0.1857 H 0 0 0 0 0 0 1.3972 14.6537 -1.9655 H 0 0 0 0 0 0 0.5291 15.8848 -1.0572 H 0 0 0 0 0 0 -3.9574 11.1495 -1.3972 H 0 0 0 0 0 0 -3.7305 11.2833 0.3647 H 0 0 0 0 0 0 -4.5974 12.5328 -0.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01218273 > -6.55658 > 8.28124e-05 > 1 > ZINC01218273-722 $$$$ ZINC01220755 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.4448 2.6875 -0.2966 C 0 0 0 0 0 0 7.1452 3.4074 -0.6668 C 0 0 0 0 0 0 6.0573 2.5146 -0.5077 O 0 0 0 0 0 0 4.8062 2.9370 -0.7760 C 0 0 0 0 0 0 4.5558 4.0807 -1.1635 O 0 0 0 0 0 0 3.7720 1.8676 -0.5574 C 0 0 0 0 0 0 4.1782 0.5089 -0.5436 C 0 0 0 0 0 0 3.2432 -0.5296 -0.3824 C 0 0 0 0 0 0 1.8804 -0.2278 -0.2333 C 0 0 0 0 0 0 1.4581 1.1125 -0.2378 C 0 0 0 0 0 0 2.3861 2.1669 -0.3886 C 0 0 0 0 0 0 1.8722 3.5317 -0.3490 C 0 0 0 0 0 0 0.9612 4.1977 -1.1180 C 0 0 0 0 0 0 0.8750 5.5149 -0.5861 C 0 0 0 0 0 0 1.7227 5.5526 0.4860 C 0 0 0 0 0 0 2.3298 4.3436 0.6434 O 0 0 0 0 0 0 2.0682 6.5913 1.4056 C 0 0 0 0 0 0 2.3008 6.5819 2.7407 C 0 0 0 0 0 0 2.0644 5.4122 3.6118 C 0 0 0 0 0 0 1.5310 4.3606 3.2653 O 0 0 0 0 0 0 2.4403 5.5355 4.8949 N 0 0 0 0 0 0 2.9487 6.6277 5.4790 C 0 0 0 0 0 0 3.2576 6.6405 6.6637 O 0 0 0 0 0 0 3.0894 7.7111 4.7047 N 0 0 0 0 0 0 2.7983 7.8026 3.3978 C 0 0 0 0 0 0 2.9767 8.8774 2.8244 O 0 0 0 0 0 0 8.4205 2.3434 0.7376 H 0 0 0 0 0 0 8.6072 1.8197 -0.9362 H 0 0 0 0 0 0 9.3018 3.3516 -0.4090 H 0 0 0 0 0 0 7.1890 3.7573 -1.6993 H 0 0 0 0 0 0 7.0034 4.2810 -0.0289 H 0 0 0 0 0 0 5.2172 0.2413 -0.6713 H 0 0 0 0 0 0 3.5726 -1.5581 -0.3777 H 0 0 0 0 0 0 1.1598 -1.0231 -0.1091 H 0 0 0 0 0 0 0.4076 1.3318 -0.1063 H 0 0 0 0 0 0 0.4392 3.7821 -1.9660 H 0 0 0 0 0 0 0.2654 6.3318 -0.9427 H 0 0 0 0 0 0 2.2671 7.5217 0.8924 H 0 0 0 0 0 0 2.3033 4.7272 5.4812 H 0 0 0 0 0 0 3.4528 8.5403 5.1473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 M END > ZINC01220755 > -55.1111 > 3.72142e-05 > 1 > ZINC01220755-723 $$$$ ZINC01226298 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.2134 7.4404 -0.1250 C 0 0 0 0 0 0 8.2008 6.0414 -0.3700 O 0 0 0 0 0 0 6.9777 5.4157 -0.4984 C 0 0 0 0 0 0 5.7244 6.0710 -0.4102 C 0 0 0 0 0 0 4.5210 5.3442 -0.5440 C 0 0 0 0 0 0 4.5724 3.9537 -0.7946 C 0 0 0 0 0 0 5.8128 3.2958 -0.8835 C 0 0 0 0 0 0 7.0034 4.0276 -0.7330 C 0 0 0 0 0 0 8.2081 3.4029 -0.8172 O 0 0 0 0 0 0 3.2378 6.0663 -0.4498 C 0 0 0 0 0 0 2.2121 5.7097 0.2454 N 0 0 0 0 0 0 2.2890 4.6289 1.0646 N 0 0 0 0 0 0 1.2733 4.1535 1.7996 C 0 0 0 0 0 0 0.1307 4.6094 1.7711 O 0 0 0 0 0 0 1.6005 2.9364 2.6175 C 0 0 0 0 0 0 0.6110 1.9585 2.8455 C 0 0 0 0 0 0 0.8966 0.8139 3.6145 C 0 0 0 0 0 0 2.1805 0.6196 4.1796 C 0 0 0 0 0 0 3.1621 1.6200 3.9696 C 0 0 0 0 0 0 2.8760 2.7648 3.2010 C 0 0 0 0 0 0 2.4405 -0.5506 4.9687 N 0 0 0 0 0 0 1.3591 -1.3414 5.5522 C 0 0 0 0 0 0 2.0272 -2.3180 6.5252 C 0 0 0 0 0 0 3.4917 -2.3562 6.0959 C 0 0 0 0 0 0 3.6352 -1.1278 5.2144 C 0 0 0 0 0 0 4.7364 -0.7709 4.7991 O 0 0 0 0 0 0 9.2452 7.7829 -0.0456 H 0 0 0 0 0 0 7.7455 7.9927 -0.9411 H 0 0 0 0 0 0 7.7124 7.6860 0.8124 H 0 0 0 0 0 0 5.6654 7.1336 -0.2302 H 0 0 0 0 0 0 3.6629 3.3861 -0.9351 H 0 0 0 0 0 0 5.8541 2.2328 -1.0736 H 0 0 0 0 0 0 8.8956 4.0436 -0.6925 H 0 0 0 0 0 0 3.1592 6.9963 -1.0142 H 0 0 0 0 0 0 3.1823 4.1637 1.1089 H 0 0 0 0 0 0 -0.3763 2.0879 2.4231 H 0 0 0 0 0 0 0.1089 0.0888 3.7524 H 0 0 0 0 0 0 4.1466 1.5379 4.4062 H 0 0 0 0 0 0 3.6459 3.5129 3.0801 H 0 0 0 0 0 0 0.6287 -0.7095 6.0598 H 0 0 0 0 0 0 0.8475 -1.8888 4.7590 H 0 0 0 0 0 0 1.9516 -1.9412 7.5464 H 0 0 0 0 0 0 1.5615 -3.3038 6.5003 H 0 0 0 0 0 0 4.1767 -2.3169 6.9431 H 0 0 0 0 0 0 3.7149 -3.2444 5.5045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 M END > ZINC01226298 > 41.5952 > 8.81731e-05 > 1 > ZINC01226298-724 $$$$ ZINC01226303 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.5063 -0.3291 -0.1061 C 0 0 0 0 0 0 7.1032 0.1949 0.0025 C 0 0 0 0 0 0 6.1293 -0.6359 -0.1597 N 0 0 0 0 0 0 4.8458 -0.2087 -0.0251 N 0 0 0 0 0 0 3.7595 -0.9680 -0.2243 C 0 0 0 0 0 0 3.7979 -2.1729 -0.4698 O 0 0 0 0 0 0 2.4515 -0.2504 -0.0520 C 0 0 0 0 0 0 1.3383 -0.9357 0.4753 C 0 0 0 0 0 0 0.1031 -0.2789 0.6377 C 0 0 0 0 0 0 -0.0511 1.0806 0.2719 C 0 0 0 0 0 0 1.0643 1.7544 -0.2850 C 0 0 0 0 0 0 2.2992 1.0978 -0.4474 C 0 0 0 0 0 0 -1.3238 1.7225 0.4381 N 0 0 0 0 0 0 -2.5597 0.9559 0.5790 C 0 0 0 0 0 0 -3.7018 1.9698 0.4577 C 0 0 0 0 0 0 -3.0515 3.3243 0.7277 C 0 0 0 0 0 0 -1.5672 3.0429 0.5717 C 0 0 0 0 0 0 -0.7436 3.9563 0.5907 O 0 0 0 0 0 0 6.9125 1.6407 0.2613 C 0 0 0 0 0 0 7.4052 2.1842 1.4677 C 0 0 0 0 0 0 7.2454 3.5531 1.7556 C 0 0 0 0 0 0 6.5922 4.3947 0.8381 C 0 0 0 0 0 0 6.1008 3.8656 -0.3717 C 0 0 0 0 0 0 6.2606 2.4967 -0.6664 C 0 0 0 0 0 0 5.7631 2.0261 -1.8511 O 0 0 0 0 0 0 6.4417 5.7172 1.1337 O 0 0 0 0 0 0 9.0425 0.1716 -0.9124 H 0 0 0 0 0 0 9.0582 -0.1653 0.8192 H 0 0 0 0 0 0 8.5200 -1.4004 -0.3125 H 0 0 0 0 0 0 4.7159 0.7606 0.2251 H 0 0 0 0 0 0 1.4356 -1.9744 0.7605 H 0 0 0 0 0 0 -0.7175 -0.8422 1.0556 H 0 0 0 0 0 0 0.9915 2.7808 -0.6134 H 0 0 0 0 0 0 3.1197 1.6417 -0.8938 H 0 0 0 0 0 0 -2.6366 0.1756 -0.1798 H 0 0 0 0 0 0 -2.5775 0.4823 1.5618 H 0 0 0 0 0 0 -4.1132 1.9527 -0.5527 H 0 0 0 0 0 0 -4.5158 1.7546 1.1507 H 0 0 0 0 0 0 -3.3834 4.0936 0.0302 H 0 0 0 0 0 0 -3.2420 3.6667 1.7450 H 0 0 0 0 0 0 7.9033 1.5504 2.1871 H 0 0 0 0 0 0 7.6223 3.9588 2.6839 H 0 0 0 0 0 0 5.5987 4.5026 -1.0852 H 0 0 0 0 0 0 5.9348 1.1024 -1.9916 H 0 0 0 0 0 0 5.9669 6.2098 0.4812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01226303 > 47.6969 > 7.87335e-05 > 1 > ZINC01226303-725 $$$$ ZINC01226644 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.5560 14.5187 -3.1607 C 0 0 0 0 0 0 -1.4453 14.2255 -2.3226 O 0 0 0 0 0 0 -1.7787 13.5068 -1.2008 C 0 0 0 0 0 0 -2.2161 14.2115 -0.0631 C 0 0 0 0 0 0 -2.5501 13.5280 1.1158 C 0 0 0 0 0 0 -2.4409 12.1275 1.1642 C 0 0 0 0 0 0 -1.9965 11.3981 0.0385 C 0 0 0 0 0 0 -1.6404 12.0957 -1.1535 C 0 0 0 0 0 0 -1.0771 11.3938 -2.3183 N 0 3 0 0 0 0 -1.7191 11.4059 -3.3633 O 0 0 0 0 0 0 0.0226 10.8655 -2.1809 O 0 5 0 0 0 0 -1.9410 9.9327 0.1816 C 0 0 0 0 0 0 -2.2486 9.1404 -0.7803 N 0 0 0 0 0 0 -2.1407 7.8102 -0.5502 N 0 0 0 0 0 0 -2.4597 6.8558 -1.4378 C 0 0 0 0 0 0 -2.9358 7.0967 -2.5468 O 0 0 0 0 0 0 -2.2195 5.4053 -0.9950 C 0 0 1 0 0 0 -3.1948 4.9432 -0.8346 H 0 0 0 0 0 0 -1.4342 4.6062 -2.0535 C 0 0 0 0 0 0 -1.2999 3.2521 -1.6308 O 0 0 0 0 0 0 -0.9151 3.0978 -0.3194 C 0 0 0 0 0 0 -0.4326 1.8446 0.1037 C 0 0 0 0 0 0 -0.0160 1.6566 1.4359 C 0 0 0 0 0 0 -0.0830 2.7244 2.3516 C 0 0 0 0 0 0 -0.5756 3.9773 1.9375 C 0 0 0 0 0 0 -1.0043 4.1680 0.6094 C 0 0 0 0 0 0 -1.4945 5.3992 0.2400 O 0 0 0 0 0 0 -2.2894 15.5702 -0.1050 O 0 0 0 0 0 0 -3.2350 15.2289 -2.6877 H 0 0 0 0 0 0 -2.2032 14.9630 -4.0914 H 0 0 0 0 0 0 -3.1232 13.6223 -3.4151 H 0 0 0 0 0 0 -2.8862 14.0793 1.9826 H 0 0 0 0 0 0 -2.7123 11.6154 2.0767 H 0 0 0 0 0 0 -1.6525 9.5297 1.1542 H 0 0 0 0 0 0 -1.7556 7.5178 0.3371 H 0 0 0 0 0 0 -0.4461 5.0397 -2.2169 H 0 0 0 0 0 0 -1.9523 4.6171 -3.0133 H 0 0 0 0 0 0 -0.3750 1.0285 -0.6015 H 0 0 0 0 0 0 0.3584 0.6938 1.7526 H 0 0 0 0 0 0 0.2399 2.5815 3.3728 H 0 0 0 0 0 0 -0.6328 4.7923 2.6434 H 0 0 0 0 0 0 -1.9149 15.8963 -0.9122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC01226644 > 17_R_27_15_19_18 > 35.2482 > 0.000123534 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC01226644-726 $$$$ ZINC01226646 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5431 9.2133 0.4518 C 0 0 0 0 0 0 0.6611 8.8312 -0.1983 O 0 0 0 0 0 0 1.2853 7.7539 0.3822 C 0 0 0 0 0 0 2.3305 8.0183 1.2851 C 0 0 0 0 0 0 2.9907 6.9690 1.9415 C 0 0 0 0 0 0 2.6196 5.6394 1.6763 C 0 0 0 0 0 0 1.5967 5.3445 0.7462 C 0 0 0 0 0 0 0.9114 6.4148 0.0970 C 0 0 0 0 0 0 -0.2059 6.1709 -0.8281 N 0 3 0 0 0 0 -1.2364 5.7013 -0.3532 O 0 0 0 0 0 0 -0.0663 6.5088 -1.9983 O 0 5 0 0 0 0 1.3195 3.9157 0.5090 C 0 0 0 0 0 0 0.9524 3.4638 -0.6349 N 0 0 0 0 0 0 0.7092 2.1348 -0.7304 N 0 0 0 0 0 0 0.3383 1.5073 -1.8570 C 0 0 0 0 0 0 0.2204 2.0779 -2.9408 O 0 0 0 0 0 0 0.0757 -0.0012 -1.7416 C 0 0 2 0 0 0 0.8889 -0.5181 -2.2534 H 0 0 0 0 0 0 -1.2722 -0.3981 -2.3754 C 0 0 0 0 0 0 -1.4373 -1.8118 -2.3075 O 0 0 0 0 0 0 -1.1342 -2.3652 -1.0855 C 0 0 0 0 0 0 -1.5722 -3.6738 -0.8053 C 0 0 0 0 0 0 -1.2919 -4.2650 0.4419 C 0 0 0 0 0 0 -0.5688 -3.5475 1.4143 C 0 0 0 0 0 0 -0.1179 -2.2425 1.1358 C 0 0 0 0 0 0 -0.3855 -1.6503 -0.1138 C 0 0 0 0 0 0 0.0814 -0.3800 -0.3605 O 0 0 0 0 0 0 2.6903 9.3091 1.5230 O 0 0 0 0 0 0 -1.3011 8.4317 0.3933 H 0 0 0 0 0 0 -0.3687 9.4492 1.5027 H 0 0 0 0 0 0 -0.9489 10.1040 -0.0279 H 0 0 0 0 0 0 3.7867 7.1850 2.6400 H 0 0 0 0 0 0 3.1490 4.8427 2.1797 H 0 0 0 0 0 0 1.4642 3.2297 1.3456 H 0 0 0 0 0 0 0.7771 1.5839 0.1138 H 0 0 0 0 0 0 -2.1031 0.0935 -1.8668 H 0 0 0 0 0 0 -1.3136 -0.0971 -3.4230 H 0 0 0 0 0 0 -2.1326 -4.2203 -1.5495 H 0 0 0 0 0 0 -1.6355 -5.2676 0.6523 H 0 0 0 0 0 0 -0.3565 -3.9996 2.3724 H 0 0 0 0 0 0 0.4427 -1.6973 1.8803 H 0 0 0 0 0 0 2.2331 9.8894 0.9287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC01226646 > 17_S_27_15_19_18 > 35.5572 > 7.89252e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC01226646-727 $$$$ ZINC01226928 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 3.0311 -1.4358 0.3318 C 0 0 0 0 0 0 1.9105 -0.4237 0.2124 C 0 0 0 0 0 0 0.5840 -0.8603 0.0074 C 0 0 0 0 0 0 -0.4586 0.0803 -0.1091 C 0 0 0 0 0 0 -0.1701 1.4562 -0.0231 C 0 0 0 0 0 0 1.1511 1.8989 0.1831 C 0 0 0 0 0 0 2.1928 0.9568 0.2979 C 0 0 0 0 0 0 -1.4966 2.6530 -0.1248 S 0 0 0 0 0 0 -0.9264 3.9127 -0.6373 O 0 0 0 0 0 0 -2.6372 2.0333 -0.8203 O 0 0 0 0 0 0 -1.9308 2.8988 1.5716 C 0 0 0 0 0 0 -2.5242 1.9108 2.4075 C 0 0 0 0 0 0 -2.7154 2.4123 3.7185 C 0 0 0 0 0 0 -3.2706 1.7240 4.7551 N 0 0 0 0 0 0 -3.6384 0.4593 4.4331 C 0 0 0 0 0 0 -4.2261 -0.3565 5.4222 C 0 0 0 0 0 0 -4.6230 -1.6762 5.1394 C 0 0 0 0 0 0 -4.4340 -2.1996 3.8495 C 0 0 0 0 0 0 -3.8491 -1.4002 2.8507 C 0 0 0 0 0 0 -3.4450 -0.0753 3.1160 C 0 0 0 0 0 0 -2.8854 0.6528 2.1152 N 0 0 0 0 0 0 -2.2170 3.7100 3.7025 N 0 0 0 0 0 0 -1.7484 3.9753 2.4114 C 0 0 0 0 0 0 -1.1782 5.1998 2.0565 N 0 0 0 0 0 0 -2.1994 4.6215 4.8322 C 0 0 0 0 0 0 -3.4539 5.5037 4.8509 C 0 0 0 0 0 0 -3.3670 6.4333 5.9123 O 0 0 0 0 0 0 3.4439 -1.6573 -0.6527 H 0 0 0 0 0 0 3.8347 -1.0564 0.9637 H 0 0 0 0 0 0 2.6707 -2.3667 0.7705 H 0 0 0 0 0 0 0.3592 -1.9150 -0.0622 H 0 0 0 0 0 0 -1.4791 -0.2425 -0.2608 H 0 0 0 0 0 0 1.3572 2.9578 0.2465 H 0 0 0 0 0 0 3.2067 1.2988 0.4493 H 0 0 0 0 0 0 -4.3737 0.0407 6.4157 H 0 0 0 0 0 0 -5.0721 -2.2836 5.9122 H 0 0 0 0 0 0 -4.7375 -3.2118 3.6232 H 0 0 0 0 0 0 -3.7084 -1.8065 1.8598 H 0 0 0 0 0 0 -0.9011 5.3546 1.0876 H 0 0 0 0 0 0 -1.0452 6.0069 2.6495 H 0 0 0 0 0 0 -2.1282 4.0414 5.7532 H 0 0 0 0 0 0 -1.2975 5.2316 4.7788 H 0 0 0 0 0 0 -3.5569 6.0439 3.9084 H 0 0 0 0 0 0 -4.3473 4.8893 4.9747 H 0 0 0 0 0 0 -4.1619 6.9465 5.9377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 23 2 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01226928 > 92.7886 > 6.85389e-05 > 1 > ZINC01226928-728 $$$$ ZINC01232417 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6290 -2.2287 -0.1362 C 0 0 0 0 0 0 1.3753 -0.7473 0.0528 C 0 0 0 0 0 0 0.0819 -0.2199 -0.1521 C 0 0 0 0 0 0 -0.1545 1.1585 0.0222 C 0 0 0 0 0 0 0.9059 2.0047 0.4001 C 0 0 0 0 0 0 2.2003 1.4863 0.5996 C 0 0 0 0 0 0 2.4343 0.1077 0.4267 C 0 0 0 0 0 0 0.6078 3.7562 0.6354 S 0 0 0 0 0 0 1.8563 4.4894 0.3812 O 0 0 0 0 0 0 -0.6395 4.1403 -0.0392 O 0 0 0 0 0 0 0.3047 3.8702 2.3239 N 0 0 1 0 0 0 1.3076 3.4738 3.2178 N 0 0 0 0 0 0 2.1236 4.3826 3.6645 C 0 0 0 0 0 0 1.8675 5.8531 3.3189 C 0 0 0 0 0 0 3.2568 3.8691 4.4890 C 0 0 0 0 0 0 3.2946 2.6439 5.0899 C 0 0 0 0 0 0 4.4042 2.2729 5.9774 C 0 0 0 0 0 0 4.5239 0.9989 6.5798 C 0 0 0 0 0 0 5.6111 0.7125 7.4281 C 0 0 0 0 0 0 6.5850 1.6972 7.6786 C 0 0 0 0 0 0 6.4696 2.9653 7.0782 C 0 0 0 0 0 0 5.3825 3.2554 6.2288 C 0 0 0 0 0 0 5.3141 4.5004 5.6511 O 0 0 0 0 0 0 4.3554 4.8789 4.7525 C 0 0 0 0 0 0 4.4826 5.9685 4.1965 O 0 0 0 0 0 0 2.3458 1.6945 4.9779 O 0 0 0 0 0 0 1.9273 -2.4312 -1.1652 H 0 0 0 0 0 0 2.4227 -2.5758 0.5261 H 0 0 0 0 0 0 0.7326 -2.8099 0.0822 H 0 0 0 0 0 0 -0.7325 -0.8680 -0.4435 H 0 0 0 0 0 0 -1.1409 1.5720 -0.1310 H 0 0 0 0 0 0 3.0028 2.1502 0.8875 H 0 0 0 0 0 0 3.4281 -0.2879 0.5817 H 0 0 0 0 0 0 -0.0560 4.7979 2.5378 H 0 0 0 0 0 0 0.8301 6.1015 3.1058 H 0 0 0 0 0 0 2.1140 6.5026 4.1580 H 0 0 0 0 0 0 2.4687 6.1595 2.4619 H 0 0 0 0 0 0 3.7831 0.2343 6.3970 H 0 0 0 0 0 0 5.6960 -0.2626 7.8859 H 0 0 0 0 0 0 7.4206 1.4804 8.3284 H 0 0 0 0 0 0 7.2188 3.7205 7.2664 H 0 0 0 0 0 0 1.6934 2.0131 4.3657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 42 1 0 0 0 M END > ZINC01232417 > 35.2275 > 5.78172e-05 > 1 > 11_R_8_12_34 > 11_R_8_12_34 > ZINC01232417-729 $$$$ ZINC01233421 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.5684 -4.3435 0.0009 C 0 0 0 0 0 0 -5.2166 -3.8367 -0.4828 C 0 0 0 0 0 0 -4.8384 -4.1240 -1.6149 O 0 0 0 0 0 0 -4.5311 -3.0753 0.3871 N 0 0 0 0 0 0 -3.2529 -2.4722 0.2333 C 0 0 0 0 0 0 -2.2742 -2.9368 -0.6771 C 0 0 0 0 0 0 -1.0186 -2.3035 -0.7565 C 0 0 0 0 0 0 -0.7191 -1.1948 0.0629 C 0 0 0 0 0 0 -1.6870 -0.7478 0.9917 C 0 0 0 0 0 0 -2.9416 -1.3833 1.0749 C 0 0 0 0 0 0 0.6294 -0.5399 -0.0306 C 0 0 0 0 0 0 1.6305 -1.2069 -0.2843 O 0 0 0 0 0 0 0.6051 0.7973 0.0992 N 0 0 0 0 0 0 1.6796 1.7272 0.0920 C 0 0 0 0 0 0 1.3562 3.0881 -0.0864 C 0 0 0 0 0 0 2.3630 4.0719 -0.0867 C 0 0 0 0 0 0 3.7171 3.7106 0.1068 C 0 0 0 0 0 0 4.0405 2.3494 0.2831 C 0 0 0 0 0 0 3.0339 1.3654 0.2843 C 0 0 0 0 0 0 4.7918 4.6416 0.1005 N 0 0 0 0 0 0 4.7641 5.9730 0.2830 C 0 0 0 0 0 0 3.7537 6.6301 0.5175 O 0 0 0 0 0 0 6.1100 6.6807 0.2061 C 0 0 0 0 0 0 -7.2414 -3.5099 0.2007 H 0 0 0 0 0 0 -7.0289 -4.9762 -0.7587 H 0 0 0 0 0 0 -6.4546 -4.9343 0.9096 H 0 0 0 0 0 0 -5.0101 -2.8675 1.2477 H 0 0 0 0 0 0 -2.4599 -3.7863 -1.3181 H 0 0 0 0 0 0 -0.2790 -2.6730 -1.4536 H 0 0 0 0 0 0 -1.4709 0.0740 1.6591 H 0 0 0 0 0 0 -3.6640 -1.0234 1.7931 H 0 0 0 0 0 0 -0.3198 1.1877 0.1701 H 0 0 0 0 0 0 0.3317 3.3962 -0.2346 H 0 0 0 0 0 0 2.0713 5.0992 -0.2456 H 0 0 0 0 0 0 5.0656 2.0421 0.4293 H 0 0 0 0 0 0 3.3274 0.3382 0.4410 H 0 0 0 0 0 0 5.7093 4.2427 -0.0137 H 0 0 0 0 0 0 6.5788 6.5107 -0.7631 H 0 0 0 0 0 0 5.9804 7.7557 0.3357 H 0 0 0 0 0 0 6.7766 6.3229 0.9906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01233421 > -6.24482 > 6.00385e-05 > 1 > ZINC01233421-730 $$$$ ZINC01234546 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -5.5010 -6.5334 0.9645 C 0 0 0 0 0 0 -5.6151 -5.0562 1.3653 C 0 0 0 0 0 0 -4.2991 -4.3985 1.3502 N 0 0 0 0 0 0 -3.4441 -4.5794 2.5328 C 0 0 0 0 0 0 -3.7266 -3.4898 3.5745 C 0 0 0 0 0 0 -3.5883 -3.8996 -0.1500 S 0 0 0 0 0 0 -4.6542 -3.8839 -1.1630 O 0 0 0 0 0 0 -2.3919 -4.7307 -0.3506 O 0 0 0 0 0 0 -3.0852 -2.1979 0.1949 C 0 0 0 0 0 0 -1.7048 -1.9473 0.3352 C 0 0 0 0 0 0 -1.2305 -0.6480 0.6130 C 0 0 0 0 0 0 -2.1599 0.4043 0.7732 C 0 0 0 0 0 0 -3.5402 0.1601 0.6396 C 0 0 0 0 0 0 -4.0172 -1.1373 0.3515 C 0 0 0 0 0 0 -5.5165 -1.3502 0.2298 C 0 0 0 0 0 0 0.2417 -0.4162 0.7809 C 0 0 0 0 0 0 0.9482 -1.2774 1.2998 O 0 0 0 0 0 0 0.6851 0.7398 0.2588 N 0 0 0 0 0 0 1.9978 1.2892 0.2524 C 0 0 0 0 0 0 2.2351 2.3784 -0.6143 C 0 0 0 0 0 0 3.5037 2.9874 -0.6668 C 0 0 0 0 0 0 4.5471 2.5161 0.1510 C 0 0 0 0 0 0 4.3219 1.4366 1.0237 C 0 0 0 0 0 0 3.0523 0.8265 1.0797 C 0 0 0 0 0 0 5.3399 0.9900 1.8137 O 0 0 0 0 0 0 -6.4817 -7.0092 0.9567 H 0 0 0 0 0 0 -5.0784 -6.6359 -0.0359 H 0 0 0 0 0 0 -4.8674 -7.0929 1.6522 H 0 0 0 0 0 0 -6.0609 -4.9665 2.3560 H 0 0 0 0 0 0 -6.2860 -4.5402 0.6775 H 0 0 0 0 0 0 -3.5983 -5.5703 2.9605 H 0 0 0 0 0 0 -2.3949 -4.5375 2.2351 H 0 0 0 0 0 0 -3.5392 -2.4956 3.1680 H 0 0 0 0 0 0 -4.7608 -3.5228 3.9170 H 0 0 0 0 0 0 -3.0848 -3.6148 4.4469 H 0 0 0 0 0 0 -1.0028 -2.7631 0.2300 H 0 0 0 0 0 0 -1.8258 1.4025 1.0192 H 0 0 0 0 0 0 -4.2353 0.9776 0.7697 H 0 0 0 0 0 0 -5.8495 -2.1478 0.8922 H 0 0 0 0 0 0 -6.0711 -0.4508 0.4973 H 0 0 0 0 0 0 -5.7855 -1.6115 -0.7940 H 0 0 0 0 0 0 -0.0179 1.2675 -0.2317 H 0 0 0 0 0 0 1.4494 2.7558 -1.2527 H 0 0 0 0 0 0 3.6797 3.8170 -1.3358 H 0 0 0 0 0 0 5.5213 2.9821 0.1104 H 0 0 0 0 0 0 2.9023 0.0092 1.7677 H 0 0 0 0 0 0 5.1148 0.2259 2.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01234546 > 11.059 > 0.000126307 > 1 > ZINC01234546-731 $$$$ ZINC01238258 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.6730 -2.1750 -10.6461 C 0 0 0 0 0 0 0.2121 -1.6912 -9.4069 C 0 0 0 0 0 0 -0.9253 -0.8564 -9.3307 C 0 0 0 0 0 0 -1.5853 -0.5124 -10.5320 C 0 0 0 0 0 0 -1.1252 -0.9758 -11.7829 C 0 0 0 0 0 0 0.0045 -1.8225 -11.8332 C 0 0 0 0 0 0 -1.8638 -0.5953 -13.0308 C 0 0 0 0 0 0 -3.0749 -0.4123 -13.0431 O 0 0 0 0 0 0 -1.1197 -0.3966 -14.1107 N 0 0 0 0 0 0 -1.4145 -0.3575 -8.0307 C 0 0 0 0 0 0 -2.7988 -0.2935 -7.7545 C 0 0 0 0 0 0 -3.2676 0.1799 -6.5143 C 0 0 0 0 0 0 -2.3543 0.6008 -5.5307 C 0 0 0 0 0 0 -0.9698 0.5587 -5.7864 C 0 0 0 0 0 0 -0.5106 0.0683 -7.0311 C 0 0 0 0 0 0 -0.1020 0.9492 -4.7931 O 0 0 0 0 0 0 0.7926 1.9369 -4.9986 C 0 0 0 0 0 0 0.9223 2.5887 -6.0336 O 0 0 0 0 0 0 1.5390 2.0852 -3.8456 N 0 0 0 0 0 0 2.6054 3.0662 -3.6930 C 0 0 0 0 0 0 2.7094 3.4962 -2.2174 C 0 0 0 0 0 0 3.8644 4.4874 -2.0024 C 0 0 0 0 0 0 5.1980 3.9060 -2.4982 C 0 0 0 0 0 0 5.1000 3.4778 -3.9710 C 0 0 0 0 0 0 3.9451 2.4875 -4.1902 C 0 0 0 0 0 0 1.5356 -2.8246 -10.6826 H 0 0 0 0 0 0 0.7306 -1.9803 -8.5045 H 0 0 0 0 0 0 -2.4552 0.1289 -10.5019 H 0 0 0 0 0 0 0.3557 -2.2179 -12.7749 H 0 0 0 0 0 0 -0.1199 -0.4823 -14.0483 H 0 0 0 0 0 0 -1.5840 -0.1053 -14.9548 H 0 0 0 0 0 0 -3.5127 -0.6200 -8.4974 H 0 0 0 0 0 0 -4.3292 0.2173 -6.3180 H 0 0 0 0 0 0 -2.7170 0.9601 -4.5787 H 0 0 0 0 0 0 0.5512 0.0369 -7.2265 H 0 0 0 0 0 0 1.3042 1.4682 -3.0847 H 0 0 0 0 0 0 2.3628 3.9494 -4.2892 H 0 0 0 0 0 0 1.7729 3.9527 -1.8934 H 0 0 0 0 0 0 2.8649 2.6224 -1.5829 H 0 0 0 0 0 0 3.6509 5.4167 -2.5326 H 0 0 0 0 0 0 3.9409 4.7464 -0.9458 H 0 0 0 0 0 0 5.4760 3.0482 -1.8842 H 0 0 0 0 0 0 5.9935 4.6423 -2.3768 H 0 0 0 0 0 0 6.0404 3.0291 -4.2926 H 0 0 0 0 0 0 4.9482 4.3571 -4.5987 H 0 0 0 0 0 0 4.1653 1.5545 -3.6695 H 0 0 0 0 0 0 3.8754 2.2405 -5.2508 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 M END > ZINC01238258 > -18.2868 > 8.78324e-05 > 1 > ZINC01238258-732 $$$$ ZINC01248309 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.5379 0.2710 5.8990 C 0 0 0 0 0 0 -2.2389 1.3580 6.4524 C 0 0 0 0 0 0 -2.1258 2.6331 5.8670 C 0 0 0 0 0 0 -1.3195 2.8219 4.7251 C 0 0 0 0 0 0 -0.6201 1.7278 4.1475 C 0 0 0 0 0 0 -0.7306 0.4543 4.7597 C 0 0 0 0 0 0 0.2127 1.9349 3.0087 N 0 0 0 0 0 0 0.4089 1.1205 1.9539 C 0 0 0 0 0 0 -0.0824 -0.0133 1.9272 O 0 0 0 0 0 0 1.2351 1.6881 0.8623 C 0 0 0 0 0 0 1.8820 3.0565 0.8868 C 0 0 0 0 0 0 1.8008 3.8281 1.8492 O 0 0 0 0 0 0 2.6587 3.4597 -0.3183 C 0 0 0 0 0 0 3.3218 4.7026 -0.4928 C 0 0 0 0 0 0 4.0438 5.0079 -1.6804 C 0 0 0 0 0 0 4.1327 4.0780 -2.7470 C 0 0 0 0 0 0 3.4855 2.8390 -2.6000 C 0 0 0 0 0 0 2.7997 2.6077 -1.4164 C 0 0 0 0 0 0 2.1893 1.3495 -1.3635 N 0 0 0 0 0 0 1.4423 0.9373 -0.2660 C 0 0 0 0 0 0 0.9629 -0.2992 -0.4955 O 0 0 0 0 0 0 2.4729 0.6640 -2.6214 C 0 0 0 0 0 0 3.3360 1.6160 -3.4639 C 0 0 0 0 0 0 -1.2069 4.4866 4.0393 S 0 0 0 0 0 0 -1.3259 4.4397 2.5761 O 0 0 0 0 0 0 -2.0394 5.3913 4.8432 O 0 0 0 0 0 0 0.4006 4.9141 4.3804 N 0 0 0 0 0 0 -1.6170 -0.7087 6.3486 H 0 0 0 0 0 0 -2.8594 1.2153 7.3258 H 0 0 0 0 0 0 -2.6597 3.4701 6.2927 H 0 0 0 0 0 0 -0.1954 -0.3978 4.3660 H 0 0 0 0 0 0 0.5859 2.8756 2.8937 H 0 0 0 0 0 0 3.2744 5.4367 0.2989 H 0 0 0 0 0 0 4.5328 5.9674 -1.7715 H 0 0 0 0 0 0 4.6810 4.3151 -3.6470 H 0 0 0 0 0 0 0.4535 -0.5510 0.2720 H 0 0 0 0 0 0 2.9950 -0.2730 -2.4241 H 0 0 0 0 0 0 1.5380 0.4257 -3.1302 H 0 0 0 0 0 0 4.3133 1.1846 -3.6809 H 0 0 0 0 0 0 2.8485 1.8730 -4.4045 H 0 0 0 0 0 0 0.7356 5.5480 3.6561 H 0 0 0 0 0 0 0.4449 5.3367 5.3049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 20 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01248309 > 40.6017 > 6.89699e-05 > 1 > ZINC01248309-733 $$$$ ZINC01250699 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -11.2950 4.7221 -1.5874 C 0 0 0 0 0 0 -10.7216 3.5693 -0.9875 O 0 0 0 0 0 0 -9.4996 3.7023 -0.3611 C 0 0 0 0 0 0 -8.7605 4.9089 -0.2847 C 0 0 0 0 0 0 -7.5091 4.9454 0.3685 C 0 0 0 0 0 0 -7.0056 3.7722 0.9758 C 0 0 0 0 0 0 -7.7331 2.5704 0.9035 C 0 0 0 0 0 0 -8.9692 2.5420 0.2348 C 0 0 0 0 0 0 -9.6788 1.3852 0.1561 O 0 0 0 0 0 0 -6.7676 6.2191 0.4228 C 0 0 0 0 0 0 -5.5223 6.3831 0.1310 N 0 0 0 0 0 0 -4.7976 5.3468 -0.3671 N 0 0 0 0 0 0 -3.4852 5.4016 -0.6429 C 0 0 0 0 0 0 -2.7854 6.3867 -0.4116 O 0 0 0 0 0 0 -2.8876 4.1645 -1.1939 C 0 0 0 0 0 0 -1.5550 3.8750 -1.1971 C 0 0 0 0 0 0 -1.4902 2.5895 -1.8176 C 0 0 0 0 0 0 -2.7024 2.1513 -2.1671 N 0 0 0 0 0 0 -4.5463 3.0645 -1.9807 H 0 0 0 0 0 0 -3.5569 3.1216 -1.7876 N 0 0 0 0 0 0 -0.2998 1.7687 -2.0890 C 0 0 0 0 0 0 0.9936 2.2614 -1.7608 C 0 0 0 0 0 0 2.1553 1.4942 -2.0085 C 0 0 0 0 0 0 1.9910 0.2284 -2.5894 C 0 0 0 0 0 0 0.7434 -0.2609 -2.9122 C 0 0 0 0 0 0 -0.4236 0.4821 -2.6760 C 0 0 0 0 0 0 0.8677 -1.4982 -3.4563 O 0 0 0 0 0 0 2.2443 -1.7759 -3.4674 C 0 0 0 0 0 0 2.9388 -0.6846 -2.9200 O 0 0 0 0 0 0 -10.6621 5.1137 -2.3849 H 0 0 0 0 0 0 -12.2554 4.4578 -2.0302 H 0 0 0 0 0 0 -11.4771 5.5065 -0.8515 H 0 0 0 0 0 0 -9.1341 5.8176 -0.7320 H 0 0 0 0 0 0 -6.0679 3.7905 1.5142 H 0 0 0 0 0 0 -7.3510 1.6719 1.3669 H 0 0 0 0 0 0 -10.4866 1.5481 -0.3130 H 0 0 0 0 0 0 -7.3322 7.1019 0.7258 H 0 0 0 0 0 0 -5.3031 4.4876 -0.5043 H 0 0 0 0 0 0 -0.7600 4.4941 -0.8095 H 0 0 0 0 0 0 1.1039 3.2384 -1.3153 H 0 0 0 0 0 0 3.1381 1.8665 -1.7607 H 0 0 0 0 0 0 -1.3891 0.0756 -2.9381 H 0 0 0 0 0 0 2.4415 -2.6698 -2.8746 H 0 0 0 0 0 0 2.5749 -1.9425 -4.4933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 M END > ZINC01250699 > 30.9526 > 0.000148448 > 1 > ZINC01250699-734 $$$$ ZINC01257009 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.4106 3.0350 1.5495 C 0 0 0 0 0 0 0.9459 2.6211 1.5360 C 0 0 0 0 0 0 0.6362 1.5103 1.9577 O 0 0 0 0 0 0 0.0896 3.5322 1.0428 N 0 0 0 0 0 0 -1.3287 3.4978 0.9380 C 0 0 0 0 0 0 -1.9473 4.6130 0.3287 C 0 0 0 0 0 0 -3.3503 4.6876 0.2248 C 0 0 0 0 0 0 -4.1427 3.6434 0.7346 C 0 0 0 0 0 0 -3.5423 2.5159 1.3247 C 0 0 0 0 0 0 -2.1392 2.4421 1.4280 C 0 0 0 0 0 0 -5.9274 3.7436 0.6182 S 0 0 0 0 0 0 -6.2898 4.5656 -0.5461 O 0 0 0 0 0 0 -6.4888 2.3947 0.7816 O 0 0 0 0 0 0 -6.3750 4.6283 2.0241 N 0 0 1 0 0 0 -5.8851 5.9583 1.9417 O 0 0 0 0 0 0 -5.4510 6.3501 3.2373 C 0 0 0 0 0 0 -4.0688 5.8203 3.5784 C 0 0 0 0 0 0 -3.9165 4.5889 4.2468 C 0 0 0 0 0 0 -2.6310 4.0977 4.5488 C 0 0 0 0 0 0 -1.4766 4.8364 4.1874 C 0 0 0 0 0 0 -1.6402 6.0739 3.5348 C 0 0 0 0 0 0 -2.9240 6.5629 3.2263 C 0 0 0 0 0 0 -0.1839 4.4228 4.4235 O 0 0 0 0 0 0 0.0092 3.1305 4.9817 C 0 0 0 0 0 0 2.7505 3.2846 0.5446 H 0 0 0 0 0 0 2.5547 3.8987 2.1988 H 0 0 0 0 0 0 3.0313 2.2212 1.9256 H 0 0 0 0 0 0 0.5209 4.3857 0.7286 H 0 0 0 0 0 0 -1.3543 5.4321 -0.0501 H 0 0 0 0 0 0 -3.8293 5.5450 -0.2253 H 0 0 0 0 0 0 -4.1605 1.7163 1.7053 H 0 0 0 0 0 0 -1.7170 1.5705 1.9029 H 0 0 0 0 0 0 -7.3900 4.7107 2.0194 H 0 0 0 0 0 0 -5.4088 7.4401 3.2538 H 0 0 0 0 0 0 -6.1712 6.0730 4.0102 H 0 0 0 0 0 0 -4.7866 4.0091 4.5185 H 0 0 0 0 0 0 -2.5568 3.1455 5.0511 H 0 0 0 0 0 0 -0.7679 6.6468 3.2579 H 0 0 0 0 0 0 -3.0265 7.5070 2.7115 H 0 0 0 0 0 0 -0.3902 3.0727 5.9949 H 0 0 0 0 0 0 -0.4514 2.3546 4.3685 H 0 0 0 0 0 0 1.0764 2.9156 5.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 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 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 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01257009 > 7.57739 > 0.000104564 > 1 > 14_R_11_15_33 > 14_R_11_15_33 > ZINC01257009-735 $$$$ ZINC01257904 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.4676 7.4634 -5.3296 C 0 0 0 0 0 0 -7.9647 7.3007 -5.2316 C 0 0 0 0 0 0 -7.1644 7.4016 -6.3851 C 0 0 0 0 0 0 -5.7704 7.2428 -6.2890 C 0 0 0 0 0 0 -5.1637 6.9848 -5.0419 C 0 0 0 0 0 0 -5.9610 6.8880 -3.8739 C 0 0 0 0 0 0 -7.3650 7.0402 -3.9832 C 0 0 0 0 0 0 -5.3004 6.6102 -2.6449 N 0 0 0 0 0 0 -5.7354 6.6869 -1.3751 C 0 0 0 0 0 0 -6.8633 7.0367 -1.0388 O 0 0 0 0 0 0 -4.7233 6.3207 -0.2883 C 0 0 0 0 0 0 -3.1350 5.6591 -0.9078 S 0 0 0 0 0 0 -2.3290 5.3729 0.6414 C 0 0 0 0 0 0 -2.8189 5.6890 1.8349 N 0 0 0 0 0 0 -1.8215 5.3253 2.7272 N 0 0 0 0 0 0 -0.7912 4.8235 2.1101 N 0 0 0 0 0 0 -1.1109 4.8286 0.7968 N 0 0 0 0 0 0 -0.2681 4.3899 -0.2500 C 0 0 0 0 0 0 -0.7031 3.4156 -1.1769 C 0 0 0 0 0 0 0.1588 2.9821 -2.2034 C 0 0 0 0 0 0 1.4600 3.5118 -2.3039 C 0 0 0 0 0 0 1.9020 4.4725 -1.3726 C 0 0 0 0 0 0 1.0420 4.9058 -0.3459 C 0 0 0 0 0 0 3.1605 4.9896 -1.4563 O 0 0 0 0 0 0 -3.6541 6.8199 -4.9762 C 0 0 0 0 0 0 -9.9453 6.4890 -5.4336 H 0 0 0 0 0 0 -9.8629 7.9459 -4.4350 H 0 0 0 0 0 0 -9.7413 8.0753 -6.1895 H 0 0 0 0 0 0 -7.6153 7.5985 -7.3472 H 0 0 0 0 0 0 -5.1697 7.3215 -7.1833 H 0 0 0 0 0 0 -8.0064 6.9538 -3.1196 H 0 0 0 0 0 0 -4.3313 6.3427 -2.7227 H 0 0 0 0 0 0 -5.1849 5.5859 0.3725 H 0 0 0 0 0 0 -4.5339 7.2124 0.3104 H 0 0 0 0 0 0 -1.6959 2.9947 -1.1016 H 0 0 0 0 0 0 -0.1768 2.2387 -2.9122 H 0 0 0 0 0 0 2.1111 3.1699 -3.0956 H 0 0 0 0 0 0 1.3884 5.6376 0.3706 H 0 0 0 0 0 0 3.6895 4.6221 -2.1478 H 0 0 0 0 0 0 -3.3936 5.8220 -4.6225 H 0 0 0 0 0 0 -3.1962 6.9568 -5.9561 H 0 0 0 0 0 0 -3.2188 7.5568 -4.3005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01257904 > 5.82354 > 0.000102423 > 1 > ZINC01257904-736 $$$$ ZINC01261422 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -5.5771 -0.1627 3.3761 C 0 0 0 0 0 0 -4.2248 -0.8975 3.5245 C 0 0 0 0 0 0 -3.9046 -1.6938 2.2405 C 0 0 0 0 0 0 -3.4451 -0.8060 1.0936 C 0 0 0 0 0 0 -2.9097 0.4301 1.2219 C 0 0 0 0 0 0 -2.7639 1.0029 2.5901 C 0 0 0 0 0 0 -2.4090 2.1577 2.8205 O 0 0 0 0 0 0 -3.0739 0.1004 3.7901 C 0 0 0 0 0 0 -2.5445 1.2885 0.0012 C 0 0 2 0 0 0 -1.1779 1.9462 0.0725 C 0 0 0 0 0 0 0.0782 1.3215 0.1859 C 0 0 0 0 0 0 1.2279 2.1418 0.2133 C 0 0 0 0 0 0 1.1117 3.5504 0.1257 C 0 0 0 0 0 0 -0.1560 4.1629 0.0115 C 0 0 0 0 0 0 -1.2889 3.3288 -0.0106 C 0 0 0 0 0 0 -2.6448 3.6795 -0.1148 N 0 0 0 0 0 0 -3.4051 2.5664 -0.1067 C 0 0 0 0 0 0 -4.6332 2.5277 -0.1942 O 0 0 0 0 0 0 -3.1343 5.0506 -0.2434 C 0 0 0 0 0 0 -3.1059 5.5303 -1.6358 C 0 0 0 0 0 0 -3.0710 5.9001 -2.7988 C 0 0 0 0 0 0 -2.6896 0.4557 -1.2678 C 0 0 0 0 0 0 -3.2413 -0.7783 -1.2764 C 0 0 0 0 0 0 -3.6537 -1.4011 -0.1265 O 0 0 0 0 0 0 -3.4476 -1.5678 -2.3917 N 0 0 0 0 0 0 -2.2766 1.0862 -2.4822 C 0 0 0 0 0 0 -1.9664 1.5688 -3.4886 N 0 0 0 0 0 0 -4.3324 -1.8693 4.7144 C 0 0 0 0 0 0 -6.3976 -0.8669 3.2322 H 0 0 0 0 0 0 -5.8082 0.4258 4.2650 H 0 0 0 0 0 0 -5.5931 0.5198 2.5253 H 0 0 0 0 0 0 -4.7694 -2.2787 1.9229 H 0 0 0 0 0 0 -3.1036 -2.4101 2.4289 H 0 0 0 0 0 0 -3.3084 0.7293 4.6495 H 0 0 0 0 0 0 -2.1591 -0.4375 4.0390 H 0 0 0 0 0 0 0.1652 0.2463 0.2481 H 0 0 0 0 0 0 2.2061 1.6910 0.2996 H 0 0 0 0 0 0 2.0009 4.1636 0.1459 H 0 0 0 0 0 0 -0.2450 5.2372 -0.0582 H 0 0 0 0 0 0 -4.1614 5.1236 0.1176 H 0 0 0 0 0 0 -2.5383 5.7240 0.3719 H 0 0 0 0 0 0 -3.0376 6.2061 -3.8205 H 0 0 0 0 0 0 -3.2942 -1.2390 -3.3370 H 0 0 0 0 0 0 -3.9415 -2.4470 -2.3166 H 0 0 0 0 0 0 -3.4018 -2.4158 4.8733 H 0 0 0 0 0 0 -4.5604 -1.3403 5.6408 H 0 0 0 0 0 0 -5.1205 -2.6069 4.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 24 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 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 3 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01261422 > 9_R_17_5_22_10 > 31.883 > 0.000102098 > 1 > 9_R_17_5_22_10 > 9_R_17_5_22_10 > ZINC01261422-737 $$$$ ZINC01269215 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.4612 2.0726 -0.3953 C 0 0 0 0 0 0 -0.3527 1.3371 -0.8556 C 0 0 0 0 0 0 0.9372 1.9012 -0.8050 C 0 0 0 0 0 0 1.1290 3.2079 -0.3043 C 0 0 0 0 0 0 0.0114 3.9340 0.1726 C 0 0 0 0 0 0 -1.2786 3.3691 0.1222 C 0 0 0 0 0 0 2.5136 3.7861 -0.2465 C 0 0 0 0 0 0 3.5066 3.0735 -0.0942 O 0 0 0 0 0 0 2.6049 5.1078 -0.4414 N 0 0 0 0 0 0 3.8449 5.7361 -0.4508 N 0 0 0 0 0 0 3.9849 7.1064 -0.2772 C 0 0 0 0 0 0 5.1238 7.8309 -0.1048 C 0 0 0 0 0 0 6.5035 7.2969 -0.0420 C 0 0 0 0 0 0 7.5449 7.9860 0.1173 N 0 0 0 0 0 0 7.4312 9.3720 0.2466 C 0 0 0 0 0 0 8.4629 10.0198 0.4079 O 0 0 0 0 0 0 6.1928 9.9830 0.1939 N 0 0 0 0 0 0 5.0149 9.2883 0.0384 C 0 0 0 0 0 0 3.9138 9.8521 0.0191 O 0 0 0 0 0 0 6.1120 11.4780 0.3212 C 0 0 0 0 0 0 6.8546 12.2147 -0.8298 C 0 0 0 0 0 0 6.4086 13.6762 -1.0139 C 0 0 0 0 0 0 7.1435 14.7053 -0.1373 C 0 0 0 0 0 0 7.4391 14.2817 1.3117 C 0 0 0 0 0 0 6.3308 13.4637 1.9936 C 0 0 0 0 0 0 6.4761 11.9514 1.7523 C 0 0 0 0 0 0 6.6068 5.9291 -0.1673 O 0 0 0 0 0 0 -2.4500 1.6384 -0.4313 H 0 0 0 0 0 0 -0.4897 0.3380 -1.2440 H 0 0 0 0 0 0 1.7862 1.3286 -1.1529 H 0 0 0 0 0 0 0.1322 4.9221 0.5925 H 0 0 0 0 0 0 -2.1289 3.9272 0.4873 H 0 0 0 0 0 0 1.7971 5.6790 -0.6383 H 0 0 0 0 0 0 4.6499 5.1155 -0.3613 H 0 0 0 0 0 0 3.0308 7.6160 -0.3119 H 0 0 0 0 0 0 5.0814 11.8099 0.2043 H 0 0 0 0 0 0 7.9379 12.1784 -0.7115 H 0 0 0 0 0 0 6.6399 11.6902 -1.7618 H 0 0 0 0 0 0 5.3328 13.7601 -0.8556 H 0 0 0 0 0 0 6.5610 13.9606 -2.0558 H 0 0 0 0 0 0 6.5562 15.6244 -0.1287 H 0 0 0 0 0 0 8.0893 14.9699 -0.6122 H 0 0 0 0 0 0 7.6262 15.1847 1.8943 H 0 0 0 0 0 0 8.3756 13.7227 1.3448 H 0 0 0 0 0 0 5.3413 13.8197 1.7040 H 0 0 0 0 0 0 6.4024 13.6327 3.0688 H 0 0 0 0 0 0 5.8231 11.4352 2.4574 H 0 0 0 0 0 0 7.4886 11.6553 2.0258 H 0 0 0 0 0 0 7.5353 5.7584 -0.0964 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 18 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 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01269215 > 42.1131 > 0.000104803 > 1 > ZINC01269215-738 $$$$ ZINC01270673 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.5100 5.5653 4.2360 C 0 0 0 0 0 0 -1.5771 4.3107 3.3542 C 0 0 0 0 0 0 -1.3348 3.0342 4.1706 C 0 0 0 0 0 0 -2.8563 4.2404 2.5771 C 0 0 0 0 0 0 -3.1199 4.2034 1.2332 C 0 0 0 0 0 0 -4.5291 4.1638 1.1616 C 0 0 0 0 0 0 -5.1289 4.1468 2.3365 N 0 0 0 0 0 0 -4.0905 4.1975 3.1970 N 0 0 0 0 0 0 -4.2341 4.2102 4.1977 H 0 0 0 0 0 0 -5.2604 4.1087 0.0051 O 0 0 0 0 0 0 -4.5481 3.8997 -1.1594 C 0 0 0 0 0 0 -3.1859 3.8981 -1.2105 C 0 0 0 0 0 0 -2.2811 4.2277 -0.0188 C 0 0 2 0 0 0 -1.0530 3.3502 0.0906 C 0 0 0 0 0 0 -0.9964 1.9549 0.2592 C 0 0 0 0 0 0 0.2767 1.3477 0.3363 C 0 0 0 0 0 0 1.4552 2.1281 0.2450 C 0 0 0 0 0 0 1.3813 3.5292 0.0787 C 0 0 0 0 0 0 0.1037 4.1148 0.0071 C 0 0 0 0 0 0 -0.2446 5.4675 -0.1411 N 0 0 0 0 0 0 -1.5869 5.5978 -0.1583 C 0 0 0 0 0 0 -2.2062 6.6545 -0.2860 O 0 0 0 0 0 0 0.7222 6.5515 -0.2952 C 0 0 0 0 0 0 1.1981 6.6577 -1.7312 C 0 0 0 0 0 0 1.1219 7.7724 -2.4737 C 0 0 0 0 0 0 -2.4967 3.6652 -2.4389 C 0 0 0 0 0 0 -1.9603 3.4901 -3.4510 N 0 0 0 0 0 0 -5.3903 3.6737 -2.2367 N 0 0 0 0 0 0 -1.6251 6.4680 3.6341 H 0 0 0 0 0 0 -2.2942 5.5704 4.9932 H 0 0 0 0 0 0 -0.5512 5.6348 4.7505 H 0 0 0 0 0 0 -0.7522 4.3886 2.6478 H 0 0 0 0 0 0 -1.3150 2.1584 3.5205 H 0 0 0 0 0 0 -0.3784 3.0752 4.6924 H 0 0 0 0 0 0 -2.1150 2.8769 4.9156 H 0 0 0 0 0 0 -1.8999 1.3657 0.3309 H 0 0 0 0 0 0 0.3520 0.2771 0.4636 H 0 0 0 0 0 0 2.4208 1.6466 0.3020 H 0 0 0 0 0 0 2.2810 4.1232 0.0089 H 0 0 0 0 0 0 0.2821 7.4979 0.0250 H 0 0 0 0 0 0 1.5787 6.3771 0.3559 H 0 0 0 0 0 0 1.6261 5.7638 -2.1640 H 0 0 0 0 0 0 0.6996 8.6853 -2.0783 H 0 0 0 0 0 0 1.4792 7.7871 -3.4933 H 0 0 0 0 0 0 -6.3926 3.7527 -2.1239 H 0 0 0 0 0 0 -5.0670 3.5918 -3.1922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 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 26 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01270673 > 13_R_21_5_12_14 > 53.7411 > 4.53026e-05 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC01270673-739 $$$$ ZINC01270673 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.5154 5.5978 4.1467 C 0 0 0 0 0 0 -1.5871 4.3039 3.3236 C 0 0 0 0 0 0 -1.3065 3.0540 4.1693 C 0 0 0 0 0 0 -2.9065 4.1895 2.5978 C 0 0 0 0 0 0 -3.1658 4.1416 1.1901 C 0 0 0 0 0 0 -4.5185 4.0653 1.1483 C 0 0 0 0 0 0 -5.0318 4.0457 2.4125 N 0 0 0 0 0 0 -4.0317 4.1185 3.3171 N 0 0 0 0 0 0 -6.0079 3.9912 2.6682 H 0 0 0 0 0 0 -5.2263 3.9952 -0.0054 O 0 0 0 0 0 0 -4.5364 3.8404 -1.1898 C 0 0 0 0 0 0 -3.1782 3.8799 -1.2501 C 0 0 0 0 0 0 -2.2964 4.1949 -0.0420 C 0 0 2 0 0 0 -1.0659 3.3220 0.0686 C 0 0 0 0 0 0 -1.0036 1.9246 0.2162 C 0 0 0 0 0 0 0.2719 1.3230 0.2978 C 0 0 0 0 0 0 1.4470 2.1109 0.2315 C 0 0 0 0 0 0 1.3674 3.5141 0.0870 C 0 0 0 0 0 0 0.0876 4.0941 0.0106 C 0 0 0 0 0 0 -0.2662 5.4479 -0.1143 N 0 0 0 0 0 0 -1.6088 5.5714 -0.1443 C 0 0 0 0 0 0 -2.2341 6.6258 -0.2632 O 0 0 0 0 0 0 0.6963 6.5400 -0.2336 C 0 0 0 0 0 0 1.1896 6.6790 -1.6608 C 0 0 0 0 0 0 1.1161 7.8086 -2.3808 C 0 0 0 0 0 0 -2.4824 3.7102 -2.4849 C 0 0 0 0 0 0 -1.9460 3.5820 -3.5039 N 0 0 0 0 0 0 -5.3884 3.6235 -2.2596 N 0 0 0 0 0 0 -1.6662 6.4707 3.5106 H 0 0 0 0 0 0 -2.2848 5.6161 4.9194 H 0 0 0 0 0 0 -0.5473 5.7037 4.6356 H 0 0 0 0 0 0 -0.7852 4.3651 2.5920 H 0 0 0 0 0 0 -1.3049 2.1587 3.5470 H 0 0 0 0 0 0 -0.3367 3.1187 4.6620 H 0 0 0 0 0 0 -2.0666 2.9208 4.9400 H 0 0 0 0 0 0 -1.9043 1.3295 0.2706 H 0 0 0 0 0 0 0.3517 0.2512 0.4112 H 0 0 0 0 0 0 2.4146 1.6338 0.2935 H 0 0 0 0 0 0 2.2647 4.1140 0.0392 H 0 0 0 0 0 0 0.2469 7.4771 0.1012 H 0 0 0 0 0 0 1.5453 6.3566 0.4248 H 0 0 0 0 0 0 1.6284 5.7967 -2.1065 H 0 0 0 0 0 0 0.6837 8.7105 -1.9716 H 0 0 0 0 0 0 1.4863 7.8467 -3.3952 H 0 0 0 0 0 0 -6.3908 3.6855 -2.1426 H 0 0 0 0 0 0 -5.0697 3.5766 -3.2195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 26 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01270673 > 13_R_21_5_12_14 > 43.9546 > 8.85003e-05 > 1 > 13_R_21_5_12_14 > 13_R_21_5_12_14 > ZINC01270673-740 $$$$ ZINC01270674 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1230 3.7762 -2.0725 C 0 0 0 0 0 0 -5.5371 2.6870 -1.1643 C 0 0 0 0 0 0 -5.9750 2.8739 0.2951 C 0 0 0 0 0 0 -5.8496 1.3119 -1.6709 C 0 0 0 0 0 0 -5.0591 0.3061 -2.1614 C 0 0 0 0 0 0 -5.9680 -0.7361 -2.4451 C 0 0 0 0 0 0 -7.2279 -0.4371 -2.1926 N 0 0 0 0 0 0 -7.1409 0.8220 -1.7149 N 0 0 0 0 0 0 -7.9617 1.3318 -1.4173 H 0 0 0 0 0 0 -5.6336 -1.9556 -2.9703 O 0 0 0 0 0 0 -4.3296 -2.0999 -3.4011 C 0 0 0 0 0 0 -3.3684 -1.1542 -3.2011 C 0 0 0 0 0 0 -3.5801 0.1303 -2.3933 C 0 0 1 0 0 0 -2.9425 1.3600 -3.0023 C 0 0 0 0 0 0 -3.2012 1.9405 -4.2572 C 0 0 0 0 0 0 -2.4750 3.0984 -4.6142 C 0 0 0 0 0 0 -1.5164 3.6504 -3.7296 C 0 0 0 0 0 0 -1.2706 3.0571 -2.4711 C 0 0 0 0 0 0 -2.0073 1.9071 -2.1331 C 0 0 0 0 0 0 -1.9646 1.1431 -0.9556 N 0 0 0 0 0 0 -2.8342 0.1161 -1.0434 C 0 0 0 0 0 0 -3.0119 -0.7502 -0.1866 O 0 0 0 0 0 0 -1.0747 1.4232 0.1690 C 0 0 0 0 0 0 0.3227 0.8958 -0.0920 C 0 0 0 0 0 0 1.4390 1.6375 -0.0272 C 0 0 0 0 0 0 -2.0345 -1.3526 -3.6695 C 0 0 0 0 0 0 -0.9527 -1.5460 -4.0368 N 0 0 0 0 0 0 -4.1448 -3.3010 -4.0674 N 0 0 0 0 0 0 -7.2112 3.7259 -2.1138 H 0 0 0 0 0 0 -5.8479 4.7716 -1.7229 H 0 0 0 0 0 0 -5.7468 3.6724 -3.0912 H 0 0 0 0 0 0 -4.4565 2.8192 -1.1788 H 0 0 0 0 0 0 -5.6896 3.8573 0.6695 H 0 0 0 0 0 0 -7.0546 2.7757 0.4095 H 0 0 0 0 0 0 -5.5048 2.1289 0.9387 H 0 0 0 0 0 0 -3.9357 1.5151 -4.9267 H 0 0 0 0 0 0 -2.6500 3.5654 -5.5730 H 0 0 0 0 0 0 -0.9655 4.5331 -4.0210 H 0 0 0 0 0 0 -0.5369 3.4751 -1.7972 H 0 0 0 0 0 0 -1.4582 0.9536 1.0767 H 0 0 0 0 0 0 -1.0519 2.4955 0.3650 H 0 0 0 0 0 0 0.3992 -0.1544 -0.3399 H 0 0 0 0 0 0 2.4071 1.1991 -0.2231 H 0 0 0 0 0 0 1.4065 2.6884 0.2207 H 0 0 0 0 0 0 -4.8984 -3.9740 -4.1222 H 0 0 0 0 0 0 -3.2427 -3.6338 -4.3831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 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 26 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01270674 > 13_S_21_5_12_14 > 53.6135 > 8.40599e-05 > 1 > 13_S_21_5_12_14 > 13_S_21_5_12_14 > ZINC01270674-741 $$$$ ZINC01270674 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1003 3.7913 -2.0497 C 0 0 0 0 0 0 -5.5218 2.6653 -1.1816 C 0 0 0 0 0 0 -5.9078 2.8071 0.2975 C 0 0 0 0 0 0 -5.9049 1.3069 -1.7193 C 0 0 0 0 0 0 -5.0671 0.2677 -2.2383 C 0 0 0 0 0 0 -5.9643 -0.7031 -2.5383 C 0 0 0 0 0 0 -7.2303 -0.2854 -2.2477 N 0 0 0 0 0 0 -7.1978 0.9661 -1.7414 N 0 0 0 0 0 0 -8.0846 -0.8099 -2.3749 H 0 0 0 0 0 0 -5.6184 -1.8995 -3.0728 O 0 0 0 0 0 0 -4.3087 -2.0915 -3.4605 C 0 0 0 0 0 0 -3.3379 -1.1685 -3.2251 C 0 0 0 0 0 0 -3.5782 0.1156 -2.4315 C 0 0 1 0 0 0 -2.9380 1.3447 -3.0374 C 0 0 0 0 0 0 -3.1774 1.9155 -4.3005 C 0 0 0 0 0 0 -2.4508 3.0748 -4.6522 C 0 0 0 0 0 0 -1.5108 3.6376 -3.7545 C 0 0 0 0 0 0 -1.2850 3.0545 -2.4876 C 0 0 0 0 0 0 -2.0217 1.9031 -2.1549 C 0 0 0 0 0 0 -2.0003 1.1508 -0.9689 N 0 0 0 0 0 0 -2.8631 0.1190 -1.0650 C 0 0 0 0 0 0 -3.0526 -0.7435 -0.2066 O 0 0 0 0 0 0 -1.1371 1.4472 0.1721 C 0 0 0 0 0 0 0.2688 0.9260 -0.0528 C 0 0 0 0 0 0 1.3788 1.6754 0.0290 C 0 0 0 0 0 0 -1.9876 -1.3886 -3.6322 C 0 0 0 0 0 0 -0.8958 -1.6036 -3.9545 N 0 0 0 0 0 0 -4.1358 -3.2989 -4.1160 N 0 0 0 0 0 0 -7.1905 3.7637 -2.0562 H 0 0 0 0 0 0 -5.7915 4.7707 -1.6853 H 0 0 0 0 0 0 -5.7600 3.6974 -3.0813 H 0 0 0 0 0 0 -4.4407 2.7707 -1.2244 H 0 0 0 0 0 0 -5.5925 3.7698 0.6991 H 0 0 0 0 0 0 -6.9869 2.7250 0.4325 H 0 0 0 0 0 0 -5.4401 2.0253 0.8969 H 0 0 0 0 0 0 -3.8988 1.4832 -4.9795 H 0 0 0 0 0 0 -2.6125 3.5357 -5.6163 H 0 0 0 0 0 0 -0.9607 4.5223 -4.0413 H 0 0 0 0 0 0 -0.5675 3.4825 -1.8026 H 0 0 0 0 0 0 -1.5381 0.9845 1.0758 H 0 0 0 0 0 0 -1.1253 2.5216 0.3578 H 0 0 0 0 0 0 0.3572 -0.1261 -0.2882 H 0 0 0 0 0 0 2.3538 1.2415 -0.1410 H 0 0 0 0 0 0 1.3340 2.7286 0.2654 H 0 0 0 0 0 0 -4.8954 -3.9627 -4.1865 H 0 0 0 0 0 0 -3.2294 -3.6507 -4.3988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 26 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 3 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01270674 > 13_S_21_5_12_14 > 43.8349 > 7.80225e-05 > 1 > 13_S_21_5_12_14 > 13_S_21_5_12_14 > ZINC01270674-742 $$$$ ZINC01274349 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -14.1760 2.2088 -1.1381 C 0 0 0 0 0 0 -12.6862 2.2682 -0.8712 C 0 0 0 0 0 0 -11.8930 3.2511 -1.4977 C 0 0 0 0 0 0 -10.5067 3.3017 -1.2530 C 0 0 0 0 0 0 -9.9025 2.3724 -0.3781 C 0 0 0 0 0 0 -10.6988 1.3842 0.2387 C 0 0 0 0 0 0 -12.0851 1.3323 -0.0050 C 0 0 0 0 0 0 -8.4667 2.4185 -0.1106 C 0 0 0 0 0 0 -7.6994 1.3241 -0.1729 N 0 0 0 0 0 0 -6.4208 1.7362 0.1174 N 0 0 0 0 0 0 -6.5146 3.0466 0.3441 C 0 0 0 0 0 0 -7.7679 3.5255 0.2298 N 0 0 0 0 0 0 -8.2347 4.8881 0.4340 C 0 0 0 0 0 0 -5.1497 4.0798 0.7562 S 0 0 0 0 0 0 -3.8383 2.8128 0.7331 C 0 0 0 0 0 0 -2.4462 3.3635 1.0593 C 0 0 0 0 0 0 -2.2916 4.5611 1.3042 O 0 0 0 0 0 0 -1.3122 2.3938 1.0646 C 0 0 0 0 0 0 -1.4945 1.0157 0.7802 C 0 0 0 0 0 0 -0.3967 0.1316 0.7953 C 0 0 0 0 0 0 0.8854 0.6214 1.0944 C 0 0 0 0 0 0 1.0814 1.9810 1.3775 C 0 0 0 0 0 0 -0.0119 2.8673 1.3635 C 0 0 0 0 0 0 2.3471 2.4091 1.6624 O 0 0 0 0 0 0 1.9740 -0.1893 1.1216 O 0 0 0 0 0 0 -14.3799 1.5562 -1.9873 H 0 0 0 0 0 0 -14.7120 1.8217 -0.2710 H 0 0 0 0 0 0 -14.5725 3.1994 -1.3627 H 0 0 0 0 0 0 -12.3432 3.9658 -2.1719 H 0 0 0 0 0 0 -9.9056 4.0512 -1.7464 H 0 0 0 0 0 0 -10.2407 0.6619 0.8996 H 0 0 0 0 0 0 -12.6819 0.5686 0.4730 H 0 0 0 0 0 0 -8.1110 5.4593 -0.4859 H 0 0 0 0 0 0 -9.2852 4.8913 0.7248 H 0 0 0 0 0 0 -7.6639 5.3672 1.2297 H 0 0 0 0 0 0 -3.8120 2.3525 -0.2545 H 0 0 0 0 0 0 -4.0877 2.0361 1.4560 H 0 0 0 0 0 0 -2.4673 0.6082 0.5466 H 0 0 0 0 0 0 -0.5349 -0.9179 0.5789 H 0 0 0 0 0 0 0.1396 3.9152 1.5817 H 0 0 0 0 0 0 2.3904 3.3366 1.8408 H 0 0 0 0 0 0 2.7033 0.3781 1.3450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 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 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01274349 > -7.51594 > 0.000113749 > 1 > ZINC01274349-743 $$$$ ZINC01275284 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 1.5504 -1.0167 -4.2848 C 0 0 0 0 0 0 0.3653 -0.3180 -3.6061 C 0 0 0 0 0 0 0.6969 1.1124 -3.1552 C 0 0 0 0 0 0 -0.4581 1.7549 -2.4352 C 0 0 0 0 0 0 -0.7226 1.8569 -1.0284 C 0 0 0 0 0 0 -1.9023 2.5165 -1.0143 C 0 0 0 0 0 0 -2.3161 2.7884 -2.2858 N 0 0 0 0 0 0 -1.4199 2.3128 -3.1750 N 0 0 0 0 0 0 -3.1648 3.2655 -2.5549 H 0 0 0 0 0 0 -2.5539 2.8537 0.1186 O 0 0 0 0 0 0 -1.9954 2.5362 1.3374 C 0 0 0 0 0 0 -0.7945 1.8781 1.4596 C 0 0 0 0 0 0 -0.0001 1.3930 0.2157 C 0 0 2 0 0 0 1.4592 1.8124 0.1547 C 0 0 0 0 0 0 1.9977 3.1115 0.1769 C 0 0 0 0 0 0 3.4026 3.2477 0.0999 C 0 0 0 0 0 0 4.2361 2.1054 0.0028 C 0 0 0 0 0 0 3.6808 0.8060 -0.0212 C 0 0 0 0 0 0 2.2828 0.6971 0.0562 C 0 0 0 0 0 0 1.4933 -0.4534 0.0368 N 0 0 0 0 0 0 0.1959 -0.1400 0.1340 C 0 0 0 0 0 0 -0.7228 -0.9558 0.1710 O 0 0 0 0 0 0 -0.2098 1.4670 2.7909 C 0 0 0 0 0 0 0.9524 1.0894 2.9521 O 0 0 0 0 0 0 -1.0780 1.5270 3.8268 O 0 0 0 0 0 0 -0.6492 1.1301 5.1191 C 0 0 0 0 0 0 -2.8132 3.0005 2.3547 N 0 0 0 0 0 0 1.2802 -2.0272 -4.5925 H 0 0 0 0 0 0 1.8708 -0.4735 -5.1744 H 0 0 0 0 0 0 2.4036 -1.0912 -3.6101 H 0 0 0 0 0 0 0.0450 -0.9079 -2.7469 H 0 0 0 0 0 0 -0.4853 -0.2914 -4.2887 H 0 0 0 0 0 0 0.9615 1.7124 -4.0267 H 0 0 0 0 0 0 1.5851 1.1110 -2.5278 H 0 0 0 0 0 0 1.3540 3.9763 0.2476 H 0 0 0 0 0 0 3.8447 4.2336 0.1158 H 0 0 0 0 0 0 5.3078 2.2295 -0.0535 H 0 0 0 0 0 0 4.3123 -0.0671 -0.0966 H 0 0 0 0 0 0 1.8575 -1.3907 -0.0048 H 0 0 0 0 0 0 -0.3300 0.0869 5.1184 H 0 0 0 0 0 0 0.1830 1.7480 5.4591 H 0 0 0 0 0 0 -1.4663 1.2357 5.8324 H 0 0 0 0 0 0 -3.7598 3.2875 2.1519 H 0 0 0 0 0 0 -2.6528 2.6680 3.2982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 2 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 23 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01275284 > 13_S_21_12_5_14 > 37.3454 > 7.85179e-05 > 1 > 13_S_21_12_5_14 > 13_S_21_12_5_14 > ZINC01275284-744 $$$$ ZINC01282729 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.7852 0.0970 1.8934 C 0 0 0 0 0 0 2.2248 1.1588 0.8990 C 0 0 0 0 0 0 3.5814 1.5458 0.8662 C 0 0 0 0 0 0 4.0210 2.5269 -0.0409 C 0 0 0 0 0 0 3.1049 3.1241 -0.9245 C 0 0 0 0 0 0 1.7502 2.7438 -0.8996 C 0 0 0 0 0 0 1.2945 1.7649 0.0172 C 0 0 0 0 0 0 -0.0579 1.3279 0.0697 N 0 0 0 0 0 0 -1.1714 1.9095 -0.4057 C 0 0 0 0 0 0 -1.2260 3.0280 -0.9139 O 0 0 0 0 0 0 -2.4256 1.1180 -0.1691 C 0 0 0 0 0 0 -2.4296 -0.2932 -0.2746 C 0 0 0 0 0 0 -3.6170 -1.0198 -0.0606 C 0 0 0 0 0 0 -4.8135 -0.3450 0.2544 C 0 0 0 0 0 0 -4.8203 1.0617 0.3391 C 0 0 0 0 0 0 -3.6331 1.7883 0.1243 C 0 0 0 0 0 0 -6.1014 -1.1254 0.4578 C 0 0 0 0 0 0 -6.8755 -1.2593 -0.7772 N 0 0 0 0 0 0 -7.7815 -0.3688 -1.1920 C 0 0 0 0 0 0 -8.2054 0.6085 -0.5770 O 0 0 0 0 0 0 -8.2256 -0.7451 -2.5887 C 0 0 0 0 0 0 -7.3936 -1.9133 -2.7905 N 0 0 0 0 0 0 -6.6140 -2.1621 -1.7356 C 0 0 0 0 0 0 -5.8004 -3.0796 -1.6768 O 0 0 0 0 0 0 1.4085 -0.7830 1.3717 H 0 0 0 0 0 0 2.6132 -0.2206 2.5278 H 0 0 0 0 0 0 0.9998 0.4840 2.5436 H 0 0 0 0 0 0 4.2957 1.0927 1.5383 H 0 0 0 0 0 0 5.0609 2.8199 -0.0607 H 0 0 0 0 0 0 3.4392 3.8746 -1.6259 H 0 0 0 0 0 0 1.0787 3.2151 -1.6017 H 0 0 0 0 0 0 -0.2240 0.4753 0.5762 H 0 0 0 0 0 0 -1.5300 -0.8301 -0.5390 H 0 0 0 0 0 0 -3.6119 -2.0971 -0.1555 H 0 0 0 0 0 0 -5.7384 1.5891 0.5596 H 0 0 0 0 0 0 -3.6478 2.8681 0.1840 H 0 0 0 0 0 0 -5.8673 -2.1154 0.8531 H 0 0 0 0 0 0 -6.7012 -0.6362 1.2276 H 0 0 0 0 0 0 -7.9985 0.0483 -3.3014 H 0 0 0 0 0 0 -9.2884 -0.9867 -2.6148 H 0 0 0 0 0 0 -7.3635 -2.4529 -3.6408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 M END > ZINC01282729 > -4.9707 > 7.22123e-05 > 1 > ZINC01282729-745 $$$$ ZINC01287012 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.4421 1.6454 0.4307 C 0 0 0 0 0 0 -8.7741 3.0926 0.8186 C 0 0 0 0 0 0 -7.6678 3.6789 1.7122 C 0 0 0 0 0 0 -9.0515 3.9393 -0.4453 C 0 0 0 0 0 0 -9.4026 5.3227 -0.1746 N 0 0 0 0 0 0 -8.4966 6.3910 -0.2095 C 0 0 0 0 0 0 -8.9097 7.6666 0.0465 C 0 0 0 0 0 0 -10.2950 7.9625 0.3874 C 0 0 0 0 0 0 -10.7519 9.0768 0.6266 O 0 0 0 0 0 0 -11.1322 6.8586 0.4294 N 0 0 0 0 0 0 -12.0962 7.0213 0.6715 H 0 0 0 0 0 0 -10.7565 5.5533 0.1698 C 0 0 0 0 0 0 -11.6006 4.6627 0.2444 O 0 0 0 0 0 0 -7.1606 6.0961 -0.5375 N 0 0 0 0 0 0 -6.0282 6.7248 -0.1782 C 0 0 0 0 0 0 -5.9851 7.7322 0.5219 O 0 0 0 0 0 0 -4.7241 6.0994 -0.6700 C 0 0 0 0 0 0 -4.8927 4.3893 -1.2935 S 0 0 0 0 0 0 -3.2086 4.0744 -1.6739 C 0 0 0 0 0 0 -2.8271 2.8456 -2.0490 N 0 0 0 0 0 0 -3.4524 2.0623 -2.1276 H 0 0 0 0 0 0 -1.4654 2.8948 -2.2841 C 0 0 0 0 0 0 -0.5044 1.9529 -2.6917 C 0 0 0 0 0 0 0.8356 2.3667 -2.8328 C 0 0 0 0 0 0 1.1972 3.7050 -2.5674 C 0 0 0 0 0 0 0.2230 4.6418 -2.1588 C 0 0 0 0 0 0 -1.1238 4.2518 -2.0105 C 0 0 0 0 0 0 -2.2364 4.9815 -1.6282 N 0 0 0 0 0 0 -7.5287 1.5906 -0.1623 H 0 0 0 0 0 0 -8.3031 1.0225 1.3149 H 0 0 0 0 0 0 -9.2478 1.2017 -0.1555 H 0 0 0 0 0 0 -9.6895 3.0629 1.4123 H 0 0 0 0 0 0 -6.7174 3.7454 1.1831 H 0 0 0 0 0 0 -7.9248 4.6768 2.0684 H 0 0 0 0 0 0 -7.5095 3.0588 2.5951 H 0 0 0 0 0 0 -9.8648 3.5140 -1.0383 H 0 0 0 0 0 0 -8.1976 3.9418 -1.1199 H 0 0 0 0 0 0 -8.2409 8.5122 -0.0022 H 0 0 0 0 0 0 -7.0067 5.2239 -1.0212 H 0 0 0 0 0 0 -4.0064 6.1093 0.1514 H 0 0 0 0 0 0 -4.3151 6.7334 -1.4573 H 0 0 0 0 0 0 -0.7809 0.9293 -2.8945 H 0 0 0 0 0 0 1.5916 1.6580 -3.1452 H 0 0 0 0 0 0 2.2276 4.0154 -2.6776 H 0 0 0 0 0 0 0.4970 5.6654 -1.9551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 12 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 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 M END > ZINC01287012 > -60.4768 > 8.08611e-05 > 1 > ZINC01287012-746 $$$$ ZINC01287012 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.8991 2.0327 1.9977 C 0 0 0 0 0 0 -9.7711 3.4473 1.4164 C 0 0 0 0 0 0 -9.1454 4.4011 2.4485 C 0 0 0 0 0 0 -9.0103 3.4115 0.0711 C 0 0 0 0 0 0 -8.8853 4.7043 -0.5789 N 0 0 0 0 0 0 -7.7538 5.5228 -0.4981 C 0 0 0 0 0 0 -7.7053 6.7187 -1.1533 C 0 0 0 0 0 0 -8.8157 7.1794 -1.9761 C 0 0 0 0 0 0 -8.8402 8.2285 -2.6116 O 0 0 0 0 0 0 -9.9059 6.3243 -2.0117 N 0 0 0 0 0 0 -10.7020 6.6111 -2.5610 H 0 0 0 0 0 0 -10.0026 5.1146 -1.3475 C 0 0 0 0 0 0 -11.0324 4.4538 -1.4525 O 0 0 0 0 0 0 -6.6963 5.0917 0.3253 N 0 0 0 0 0 0 -5.3800 5.3120 0.1771 C 0 0 0 0 0 0 -4.8720 5.9148 -0.7701 O 0 0 0 0 0 0 -4.4529 4.6916 1.2201 C 0 0 0 0 0 0 -3.6228 3.1853 0.6209 S 0 0 0 0 0 0 -2.5139 3.6431 -0.6742 C 0 0 0 0 0 0 -2.6052 4.7229 -1.4904 N 0 0 0 0 0 0 -3.3835 5.3891 -1.4315 H 0 0 0 0 0 0 -1.5436 4.7239 -2.3887 C 0 0 0 0 0 0 -1.1985 5.6034 -3.4102 C 0 0 0 0 0 0 -0.0319 5.2930 -4.1425 C 0 0 0 0 0 0 0.7389 4.1479 -3.8488 C 0 0 0 0 0 0 0.3773 3.2614 -2.8104 C 0 0 0 0 0 0 -0.7747 3.5774 -2.0951 C 0 0 0 0 0 0 -8.9251 1.6010 2.2294 H 0 0 0 0 0 0 -10.4884 2.0353 2.9157 H 0 0 0 0 0 0 -10.4008 1.3644 1.2963 H 0 0 0 0 0 0 -10.7850 3.8016 1.2194 H 0 0 0 0 0 0 -8.1308 4.1038 2.7115 H 0 0 0 0 0 0 -9.1231 5.4289 2.0855 H 0 0 0 0 0 0 -9.7309 4.4076 3.3691 H 0 0 0 0 0 0 -9.4974 2.7407 -0.6412 H 0 0 0 0 0 0 -8.0076 3.0027 0.1837 H 0 0 0 0 0 0 -6.8582 7.3836 -1.0809 H 0 0 0 0 0 0 -6.9813 4.4854 1.0807 H 0 0 0 0 0 0 -5.0124 4.4490 2.1246 H 0 0 0 0 0 0 -3.6988 5.4247 1.5095 H 0 0 0 0 0 0 -1.7812 6.4844 -3.6473 H 0 0 0 0 0 0 0.2806 5.9464 -4.9492 H 0 0 0 0 0 0 1.6271 3.9473 -4.4371 H 0 0 0 0 0 0 0.9803 2.3875 -2.6022 H 0 0 0 0 0 0 -1.4109 2.9358 -1.0333 N 0 3 0 0 0 0 -1.1281 2.0775 -0.5781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 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 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01287012 > -32.1356 > 0.00017033 > 1 > ZINC01287012-747 $$$$ ZINC01287013 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.9545 5.2229 1.8919 C 0 0 0 0 0 0 -3.8669 4.8363 0.8768 C 0 0 0 0 0 0 -3.9634 3.3468 0.5202 C 0 0 0 0 0 0 -3.9106 5.7010 -0.4048 C 0 0 0 0 0 0 -3.7011 7.1204 -0.1726 N 0 0 0 0 0 0 -2.4388 7.6779 0.0643 C 0 0 0 0 0 0 -2.2907 9.0213 0.2554 C 0 0 0 0 0 0 -3.4372 9.9200 0.2419 C 0 0 0 0 0 0 -3.3955 11.1368 0.4010 O 0 0 0 0 0 0 -4.6585 9.3020 0.0245 N 0 0 0 0 0 0 -5.4766 9.8895 0.0171 H 0 0 0 0 0 0 -4.8518 7.9481 -0.1810 C 0 0 0 0 0 0 -5.9955 7.5335 -0.3564 O 0 0 0 0 0 0 -1.3454 6.7913 0.0702 N 0 0 0 0 0 0 -0.1414 6.8982 0.6586 C 0 0 0 0 0 0 0.2333 7.8674 1.3114 O 0 0 0 0 0 0 0.7918 5.6981 0.5071 C 0 0 0 0 0 0 -0.0048 4.2024 -0.1730 S 0 0 0 0 0 0 1.3774 3.1211 -0.1064 C 0 0 0 0 0 0 2.6267 3.4248 0.2697 N 0 0 0 0 0 0 3.2863 2.2208 0.1298 C 0 0 0 0 0 0 4.6249 1.8377 0.3583 C 0 0 0 0 0 0 5.0291 0.5031 0.1237 C 0 0 0 0 0 0 4.1027 -0.4592 -0.3403 C 0 0 0 0 0 0 2.7604 -0.0939 -0.5742 C 0 0 0 0 0 0 2.3832 1.2371 -0.3338 C 0 0 0 0 0 0 1.1453 1.8287 -0.4863 O 0 0 0 0 0 0 -4.8262 6.2459 2.2458 H 0 0 0 0 0 0 -5.9506 5.1472 1.4538 H 0 0 0 0 0 0 -4.9263 4.5751 2.7684 H 0 0 0 0 0 0 -2.9039 4.9831 1.3668 H 0 0 0 0 0 0 -3.1610 3.0489 -0.1558 H 0 0 0 0 0 0 -3.8867 2.7219 1.4106 H 0 0 0 0 0 0 -4.9117 3.1155 0.0334 H 0 0 0 0 0 0 -4.8466 5.5600 -0.9480 H 0 0 0 0 0 0 -3.1379 5.4028 -1.1138 H 0 0 0 0 0 0 -1.3293 9.4849 0.4110 H 0 0 0 0 0 0 -1.5156 5.8863 -0.3443 H 0 0 0 0 0 0 1.2104 5.4642 1.4869 H 0 0 0 0 0 0 1.6252 5.9869 -0.1341 H 0 0 0 0 0 0 5.3314 2.5731 0.7127 H 0 0 0 0 0 0 6.0570 0.2150 0.3009 H 0 0 0 0 0 0 4.4252 -1.4775 -0.5158 H 0 0 0 0 0 0 2.0355 -0.8115 -0.9283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 12 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 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 27 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC01287013 > -42.328 > 0.000112887 > 1 > ZINC01287013-748 $$$$ ZINC01287014 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 2.8421 -2.8863 -1.2189 C 0 0 0 0 0 0 1.7062 -3.0794 -0.1998 C 0 0 0 0 0 0 1.8160 -4.4549 0.4720 C 0 0 0 0 0 0 1.6456 -1.9628 0.8682 C 0 0 0 0 0 0 1.5148 -0.6204 0.3273 N 0 0 0 0 0 0 2.5872 0.2581 0.1224 C 0 0 0 0 0 0 2.3764 1.5150 -0.3671 C 0 0 0 0 0 0 1.0405 1.9802 -0.7161 C 0 0 0 0 0 0 0.7615 3.0922 -1.1560 O 0 0 0 0 0 0 0.0304 1.0528 -0.5155 N 0 0 0 0 0 0 -0.9068 1.3335 -0.7550 H 0 0 0 0 0 0 0.1993 -0.2256 -0.0163 C 0 0 0 0 0 0 -0.7843 -0.9521 0.1100 O 0 0 0 0 0 0 3.8724 -0.2090 0.4543 N 0 0 0 0 0 0 5.0792 0.1592 -0.0082 C 0 0 0 0 0 0 5.2735 1.0514 -0.8285 O 0 0 0 0 0 0 6.2746 -0.6360 0.5228 C 0 0 0 0 0 0 5.8306 -2.0783 1.5526 S 0 0 0 0 0 0 7.2823 -3.0681 1.7283 C 0 0 0 0 0 0 8.5707 -2.5072 1.6002 C 0 0 0 0 0 0 9.7104 -3.3227 1.7460 C 0 0 0 0 0 0 9.5656 -4.6965 2.0217 C 0 0 0 0 0 0 8.2796 -5.2554 2.1548 C 0 0 0 0 0 0 7.1395 -4.4409 2.0096 C 0 0 0 0 0 0 2.8427 -3.6875 -1.9586 H 0 0 0 0 0 0 2.7366 -1.9495 -1.7665 H 0 0 0 0 0 0 3.8189 -2.8861 -0.7352 H 0 0 0 0 0 0 0.7660 -3.0670 -0.7540 H 0 0 0 0 0 0 0.9834 -4.6257 1.1554 H 0 0 0 0 0 0 1.7998 -5.2571 -0.2666 H 0 0 0 0 0 0 2.7404 -4.5471 1.0433 H 0 0 0 0 0 0 2.5240 -1.9753 1.5107 H 0 0 0 0 0 0 0.8082 -2.1141 1.5535 H 0 0 0 0 0 0 3.1756 2.2253 -0.5094 H 0 0 0 0 0 0 3.9036 -1.0209 1.0548 H 0 0 0 0 0 0 6.8566 -0.9802 -0.3328 H 0 0 0 0 0 0 6.9106 0.0378 1.0969 H 0 0 0 0 0 0 8.7025 -1.4556 1.3984 H 0 0 0 0 0 0 10.6972 -2.8934 1.6485 H 0 0 0 0 0 0 10.4407 -5.3210 2.1337 H 0 0 0 0 0 0 8.1668 -6.3085 2.3686 H 0 0 0 0 0 0 6.1541 -4.8715 2.1122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 12 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 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01287014 > -27.2277 > 9.07933e-05 > 1 > ZINC01287014-749 $$$$ ZINC01287026 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 5.2199 1.9973 1.9537 C 0 0 0 0 0 0 4.5573 2.0835 3.1935 C 0 0 0 0 0 0 3.9228 3.2820 3.5754 C 0 0 0 0 0 0 3.9481 4.4003 2.7130 C 0 0 0 0 0 0 4.6054 4.3074 1.4705 C 0 0 0 0 0 0 5.2429 3.1101 1.0911 C 0 0 0 0 0 0 3.1725 5.9332 3.1413 S 0 0 0 0 0 0 2.6140 5.8620 4.8795 C 0 0 0 0 0 0 1.3138 5.0845 5.0998 C 0 0 0 0 0 0 1.0350 4.6782 6.2242 O 0 0 0 0 0 0 0.5609 4.8690 4.0090 N 0 0 0 0 0 0 -0.6537 4.1699 3.8984 C 0 0 0 0 0 0 -1.5929 4.2688 4.8833 C 0 0 0 0 0 0 -2.8892 3.6189 4.7667 C 0 0 0 0 0 0 -3.7836 3.6464 5.6074 O 0 0 0 0 0 0 -3.0869 2.9356 3.5793 N 0 0 0 0 0 0 -3.9788 2.4858 3.4504 H 0 0 0 0 0 0 -2.1729 2.8274 2.5468 C 0 0 0 0 0 0 -2.5097 2.2123 1.5384 O 0 0 0 0 0 0 -0.9019 3.4373 2.7242 N 0 0 0 0 0 0 0.0837 3.2270 1.6614 C 0 0 0 0 0 0 0.4761 1.7515 1.4033 C 0 0 0 0 0 0 1.6565 1.6740 0.4217 C 0 0 0 0 0 0 1.3494 2.4245 -0.8861 C 0 0 0 0 0 0 0.9565 3.8887 -0.6205 C 0 0 0 0 0 0 -0.2327 3.9795 0.3508 C 0 0 0 0 0 0 5.7077 1.0774 1.6635 H 0 0 0 0 0 0 4.5376 1.2292 3.8548 H 0 0 0 0 0 0 3.4275 3.3165 4.5326 H 0 0 0 0 0 0 4.6263 5.1596 0.8068 H 0 0 0 0 0 0 5.7483 3.0460 0.1383 H 0 0 0 0 0 0 2.4501 6.8824 5.2261 H 0 0 0 0 0 0 3.4054 5.4487 5.5053 H 0 0 0 0 0 0 0.9833 5.1722 3.1422 H 0 0 0 0 0 0 -1.4248 4.8490 5.7787 H 0 0 0 0 0 0 1.0066 3.6657 2.0275 H 0 0 0 0 0 0 -0.3518 1.1796 0.9859 H 0 0 0 0 0 0 0.7470 1.2650 2.3411 H 0 0 0 0 0 0 1.8940 0.6315 0.2073 H 0 0 0 0 0 0 2.5442 2.1010 0.8862 H 0 0 0 0 0 0 2.2163 2.3869 -1.5468 H 0 0 0 0 0 0 0.5388 1.9195 -1.4139 H 0 0 0 0 0 0 1.8111 4.4273 -0.2082 H 0 0 0 0 0 0 0.7060 4.3823 -1.5602 H 0 0 0 0 0 0 -0.4554 5.0264 0.5599 H 0 0 0 0 0 0 -1.1189 3.5654 -0.1311 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01287026 > -13.9277 > 0.000105083 > 1 > ZINC01287026-750 $$$$ ZINC01287040 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.6588 6.0978 1.4923 C 0 0 0 0 0 0 7.5128 4.8812 1.1123 C 0 0 0 0 0 0 8.2439 4.3103 2.3321 C 0 0 0 0 0 0 6.4935 3.5895 0.3471 S 0 0 0 0 0 0 6.2995 4.2546 -1.3439 C 0 0 0 0 0 0 5.4365 3.3930 -2.2690 C 0 0 0 0 0 0 5.1852 3.7936 -3.4020 O 0 0 0 0 0 0 4.9774 2.2408 -1.7525 N 0 0 0 0 0 0 4.1266 1.2842 -2.3350 C 0 0 0 0 0 0 4.1708 1.0204 -3.6733 C 0 0 0 0 0 0 3.2821 0.0413 -4.2851 C 0 0 0 0 0 0 3.2598 -0.2603 -5.4751 O 0 0 0 0 0 0 2.4084 -0.5788 -3.4059 N 0 0 0 0 0 0 1.7670 -1.2534 -3.7911 H 0 0 0 0 0 0 2.3372 -0.3471 -2.0436 C 0 0 0 0 0 0 1.5196 -0.9747 -1.3739 O 0 0 0 0 0 0 3.2410 0.5955 -1.4963 N 0 0 0 0 0 0 3.0700 0.8670 -0.0804 C 0 0 0 0 0 0 1.8505 1.7064 0.2783 C 0 0 0 0 0 0 1.0797 1.3741 1.4120 C 0 0 0 0 0 0 -0.0425 2.1509 1.7598 C 0 0 0 0 0 0 -0.3974 3.2669 0.9780 C 0 0 0 0 0 0 0.3709 3.6060 -0.1521 C 0 0 0 0 0 0 1.4927 2.8294 -0.5006 C 0 0 0 0 0 0 7.2672 6.8732 1.9587 H 0 0 0 0 0 0 6.1799 6.5436 0.6212 H 0 0 0 0 0 0 5.8738 5.8243 2.1982 H 0 0 0 0 0 0 8.2654 5.1893 0.3849 H 0 0 0 0 0 0 8.8667 3.4598 2.0534 H 0 0 0 0 0 0 8.8938 5.0575 2.7885 H 0 0 0 0 0 0 7.5405 3.9709 3.0933 H 0 0 0 0 0 0 7.2834 4.3708 -1.7989 H 0 0 0 0 0 0 5.8516 5.2467 -1.2943 H 0 0 0 0 0 0 5.2082 2.1137 -0.7766 H 0 0 0 0 0 0 4.8653 1.5180 -4.3337 H 0 0 0 0 0 0 3.9729 1.3453 0.2923 H 0 0 0 0 0 0 3.0355 -0.1062 0.4147 H 0 0 0 0 0 0 1.3409 0.5167 2.0153 H 0 0 0 0 0 0 -0.6331 1.8881 2.6254 H 0 0 0 0 0 0 -1.2597 3.8610 1.2438 H 0 0 0 0 0 0 0.0988 4.4613 -0.7534 H 0 0 0 0 0 0 2.0736 3.1017 -1.3697 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01287040 > -29.0641 > 8.45979e-05 > 1 > ZINC01287040-751 $$$$ ZINC01287047 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9426 -3.3109 1.0774 C 0 0 0 0 0 0 1.5305 -1.8571 0.9711 C 0 0 0 0 0 0 0.8222 -1.4033 -0.1611 C 0 0 0 0 0 0 0.4342 -0.0527 -0.2590 C 0 0 0 0 0 0 0.7574 0.8479 0.7758 C 0 0 0 0 0 0 1.4533 0.3947 1.9122 C 0 0 0 0 0 0 1.8422 -0.9552 2.0097 C 0 0 0 0 0 0 0.2952 2.5458 0.6734 S 0 0 0 0 0 0 0.4793 3.0374 -1.0729 C 0 0 0 0 0 0 1.0621 4.4394 -1.2451 C 0 0 0 0 0 0 0.6721 5.1522 -2.1657 O 0 0 0 0 0 0 1.9878 4.7941 -0.3387 N 0 0 0 0 0 0 2.7308 5.9826 -0.2163 C 0 0 0 0 0 0 3.0198 6.7731 -1.2907 C 0 0 0 0 0 0 3.8631 7.9545 -1.1564 C 0 0 0 0 0 0 4.1619 8.7281 -2.0619 O 0 0 0 0 0 0 4.3589 8.1745 0.1201 N 0 0 0 0 0 0 4.9655 8.9688 0.2463 H 0 0 0 0 0 0 4.1078 7.3849 1.2284 C 0 0 0 0 0 0 4.6391 7.6706 2.2997 O 0 0 0 0 0 0 3.2325 6.2882 1.0532 N 0 0 0 0 0 0 2.9793 5.4726 2.2218 C 0 0 0 0 0 0 3.9274 4.3252 2.3344 C 0 0 0 0 0 0 5.1737 4.1773 2.8746 C 0 0 0 0 0 0 5.5599 2.8309 2.6255 C 0 0 0 0 0 0 4.5224 2.2601 1.9444 C 0 0 0 0 0 0 3.5197 3.1606 1.7559 O 0 0 0 0 0 0 2.1357 -3.7345 0.0913 H 0 0 0 0 0 0 2.8506 -3.4173 1.6717 H 0 0 0 0 0 0 1.1516 -3.8921 1.5520 H 0 0 0 0 0 0 0.5689 -2.0894 -0.9566 H 0 0 0 0 0 0 -0.1175 0.2809 -1.1249 H 0 0 0 0 0 0 1.6934 1.0848 2.7083 H 0 0 0 0 0 0 2.3762 -1.2936 2.8861 H 0 0 0 0 0 0 1.1462 2.3414 -1.5816 H 0 0 0 0 0 0 -0.4902 2.9755 -1.5682 H 0 0 0 0 0 0 2.1366 4.1110 0.3941 H 0 0 0 0 0 0 2.6674 6.5517 -2.2861 H 0 0 0 0 0 0 3.0131 6.1081 3.1085 H 0 0 0 0 0 0 1.9444 5.1361 2.1553 H 0 0 0 0 0 0 5.7363 4.9496 3.3804 H 0 0 0 0 0 0 6.4828 2.3434 2.9049 H 0 0 0 0 0 0 4.3422 1.2747 1.5375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01287047 > -35.2285 > 7.094e-05 > 1 > ZINC01287047-752 $$$$ ZINC01287224 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.4565 10.0735 -2.6317 C 0 0 0 0 0 0 0.5486 11.4144 -3.0533 C 0 0 0 0 0 0 -0.2744 11.8847 -4.0929 C 0 0 0 0 0 0 -1.1904 11.0148 -4.7122 C 0 0 0 0 0 0 -1.2839 9.6736 -4.2920 C 0 0 0 0 0 0 -0.4617 9.1965 -3.2507 C 0 0 0 0 0 0 -0.5727 7.9128 -2.8711 N 0 0 0 0 0 0 0.1567 7.1992 -1.8379 C 0 0 0 0 0 0 -0.2870 5.7390 -1.7391 C 0 0 0 0 0 0 -1.1745 5.3275 -2.4871 O 0 0 0 0 0 0 0.3583 4.9866 -0.8349 N 0 0 0 0 0 0 0.1670 3.6224 -0.5422 C 0 0 0 0 0 0 -1.0903 3.0905 -0.5477 C 0 0 0 0 0 0 -1.3312 1.6970 -0.2072 C 0 0 0 0 0 0 -2.4258 1.1411 -0.1911 O 0 0 0 0 0 0 -0.1960 0.9820 0.1312 N 0 0 0 0 0 0 -0.3194 0.0131 0.3774 H 0 0 0 0 0 0 1.0930 1.4810 0.1665 C 0 0 0 0 0 0 1.9970 0.7208 0.5032 O 0 0 0 0 0 0 1.2850 2.8441 -0.1889 N 0 0 0 0 0 0 2.6667 3.3313 -0.1916 C 0 0 0 0 0 0 3.5927 2.6570 -1.2320 C 0 0 0 0 0 0 4.9497 3.3786 -1.2937 C 0 0 0 0 0 0 5.6072 3.4491 0.0963 C 0 0 0 0 0 0 4.6829 4.1191 1.1288 C 0 0 0 0 0 0 3.3229 3.4046 1.2068 C 0 0 0 0 0 0 -0.1847 13.1729 -4.4967 F 0 0 0 0 0 0 1.0966 9.7328 -1.8325 H 0 0 0 0 0 0 1.2497 12.0860 -2.5813 H 0 0 0 0 0 0 -1.8201 11.3798 -5.5096 H 0 0 0 0 0 0 -1.9920 9.0178 -4.7772 H 0 0 0 0 0 0 -1.2444 7.3067 -3.3361 H 0 0 0 0 0 0 -0.0057 7.6878 -0.8761 H 0 0 0 0 0 0 1.2246 7.2354 -2.0585 H 0 0 0 0 0 0 1.1301 5.4282 -0.3626 H 0 0 0 0 0 0 -1.9622 3.6813 -0.7871 H 0 0 0 0 0 0 2.6141 4.3619 -0.5262 H 0 0 0 0 0 0 3.7699 1.6094 -0.9896 H 0 0 0 0 0 0 3.1247 2.6699 -2.2172 H 0 0 0 0 0 0 4.8152 4.3864 -1.6884 H 0 0 0 0 0 0 5.6109 2.8624 -1.9909 H 0 0 0 0 0 0 6.5507 3.9928 0.0337 H 0 0 0 0 0 0 5.8570 2.4411 0.4316 H 0 0 0 0 0 0 4.5364 5.1668 0.8636 H 0 0 0 0 0 0 5.1594 4.1148 2.1099 H 0 0 0 0 0 0 2.6705 3.9310 1.9044 H 0 0 0 0 0 0 3.4762 2.4085 1.6222 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC01287224 > -24.8131 > 0.000120413 > 1 > ZINC01287224-753 $$$$ ZINC01290658 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4333 -0.4414 0.6284 C 0 0 0 0 0 0 -2.3844 1.0239 0.2968 C 0 0 0 0 0 0 -3.4967 1.8312 0.2148 C 0 0 0 0 0 0 -3.0748 3.4775 -0.1904 S 0 0 0 0 0 0 -1.3835 3.0817 -0.2513 C 0 0 0 0 0 0 -1.1807 1.7560 0.0270 C 0 0 0 0 0 0 0.2341 1.2796 0.0108 C 0 0 0 0 0 0 0.5383 0.1086 0.2512 O 0 0 0 0 0 0 1.1508 2.2348 -0.2915 N 0 0 0 0 0 0 0.7792 3.5765 -0.5625 C 0 0 0 0 0 0 -0.4394 4.0385 -0.5497 N 0 0 0 0 0 0 2.5906 1.9221 -0.2624 C 0 0 0 0 0 0 3.1716 1.7824 -1.6713 C 0 0 0 0 0 0 2.9880 2.6807 -2.4901 O 0 0 0 0 0 0 3.8709 0.6614 -1.9083 N 0 0 0 0 0 0 4.4983 0.2044 -3.1055 C 0 0 0 0 0 0 4.9190 1.1062 -4.1149 C 0 0 0 0 0 0 5.5602 0.6409 -5.2765 C 0 0 0 0 0 0 5.8066 -0.7317 -5.4419 C 0 0 0 0 0 0 5.4074 -1.6385 -4.4437 C 0 0 0 0 0 0 4.7452 -1.1917 -3.2747 C 0 0 0 0 0 0 4.3526 -2.2056 -2.2287 C 0 0 0 0 0 0 4.3818 -1.9528 -1.0279 O 0 0 0 0 0 0 3.9021 -3.3712 -2.6768 N 0 0 0 0 0 0 -4.9271 1.4561 0.4249 C 0 0 0 0 0 0 -2.0060 -1.0389 -0.1771 H 0 0 0 0 0 0 -1.8630 -0.6569 1.5322 H 0 0 0 0 0 0 -3.4489 -0.7991 0.7931 H 0 0 0 0 0 0 1.6246 4.2297 -0.7866 H 0 0 0 0 0 0 3.1310 2.7231 0.2440 H 0 0 0 0 0 0 2.8056 1.0271 0.3248 H 0 0 0 0 0 0 3.8800 -0.0207 -1.1563 H 0 0 0 0 0 0 4.7697 2.1708 -4.0148 H 0 0 0 0 0 0 5.8725 1.3436 -6.0355 H 0 0 0 0 0 0 6.3120 -1.0862 -6.3289 H 0 0 0 0 0 0 5.6315 -2.6865 -4.5784 H 0 0 0 0 0 0 3.8162 -3.5271 -3.6672 H 0 0 0 0 0 0 3.5970 -4.0525 -2.0007 H 0 0 0 0 0 0 -5.5841 2.3162 0.2929 H 0 0 0 0 0 0 -5.2352 0.6897 -0.2863 H 0 0 0 0 0 0 -5.0826 1.0699 1.4322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 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 29 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 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01290658 > -31.9191 > 0.000137689 > 1 > ZINC01290658-754 $$$$ ZINC01314018 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.0101 2.3715 0.3030 C 0 0 0 0 0 0 0.5576 1.9195 0.0953 C 0 0 0 0 0 0 0.4306 0.4097 -0.0625 C 0 0 0 0 0 0 0.4181 -0.2110 -1.2671 C 0 0 0 0 0 0 0.2763 -1.5857 -1.4338 N 0 0 0 0 0 0 0.1196 -2.3203 -0.3767 C 0 0 0 0 0 0 0.1139 -1.7465 0.8949 N 0 0 0 0 0 0 0.2622 -0.4285 1.1345 C 0 0 0 0 0 0 0.2512 -0.0160 2.2925 O 0 0 0 0 0 0 -0.0867 -4.1221 -0.2509 S 0 0 0 0 0 0 -0.2013 -4.5986 -2.0030 C 0 0 1 0 0 0 0.4921 -4.0017 -2.5960 H 0 0 0 0 0 0 0.0791 -6.0866 -2.2296 C 0 0 0 0 0 0 -1.1669 -6.5643 -2.9564 C 0 0 0 0 0 0 -1.2796 -7.7299 -3.3331 O 0 0 0 0 0 0 -2.0663 -5.5767 -3.0997 N 0 0 0 0 0 0 -1.6058 -4.4303 -2.5704 C 0 0 0 0 0 0 -2.2055 -3.3574 -2.5097 O 0 0 0 0 0 0 -3.3452 -5.7277 -3.7284 C 0 0 0 0 0 0 -3.4615 -6.3855 -4.9775 C 0 0 0 0 0 0 -4.7183 -6.5343 -5.5947 C 0 0 0 0 0 0 -5.8745 -6.0270 -4.9737 C 0 0 0 0 0 0 -5.7725 -5.3711 -3.7331 C 0 0 0 0 0 0 -4.5171 -5.2228 -3.1132 C 0 0 0 0 0 0 0.5297 0.4039 -2.4496 O 0 0 0 0 0 0 2.4334 1.9345 1.2082 H 0 0 0 0 0 0 2.6375 2.0777 -0.5392 H 0 0 0 0 0 0 2.0693 3.4558 0.3997 H 0 0 0 0 0 0 0.1497 2.4072 -0.7905 H 0 0 0 0 0 0 -0.0616 2.2515 0.9299 H 0 0 0 0 0 0 -0.0098 -2.3311 1.7043 H 0 0 0 0 0 0 0.9608 -6.2483 -2.8498 H 0 0 0 0 0 0 0.1971 -6.6448 -1.3006 H 0 0 0 0 0 0 -2.5890 -6.7861 -5.4739 H 0 0 0 0 0 0 -4.7945 -7.0402 -6.5462 H 0 0 0 0 0 0 -6.8384 -6.1409 -5.4484 H 0 0 0 0 0 0 -6.6587 -4.9790 -3.2556 H 0 0 0 0 0 0 -4.4657 -4.7131 -2.1615 H 0 0 0 0 0 0 0.4033 -0.2555 -3.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC01314018 > 11_S_10_17_13_12 > -6.62272 > 7.52007e-05 > 1 > 11_S_10_17_13_12 > 11_S_10_17_13_12 > ZINC01314018-755 $$$$ ZINC01314019 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 9.6275 -4.0034 -1.8007 C 0 0 0 0 0 0 8.7535 -4.9742 -0.9939 C 0 0 0 0 0 0 7.2750 -4.8594 -1.3424 C 0 0 0 0 0 0 6.6693 -5.6409 -2.2681 C 0 0 0 0 0 0 5.3145 -5.5715 -2.5795 N 0 0 0 0 0 0 4.5734 -4.7214 -1.9403 C 0 0 0 0 0 0 5.1428 -3.8624 -0.9955 N 0 0 0 0 0 0 6.4409 -3.8783 -0.6325 C 0 0 0 0 0 0 6.8457 -3.1010 0.2292 O 0 0 0 0 0 0 2.7695 -4.4918 -2.1412 S 0 0 0 0 0 0 2.1926 -3.8915 -0.5178 C 0 0 2 0 0 0 2.7774 -4.3549 0.2776 H 0 0 0 0 0 0 0.7037 -4.1792 -0.2948 C 0 0 0 0 0 0 0.1173 -2.8027 -0.0253 C 0 0 0 0 0 0 -1.0774 -2.6531 0.2249 O 0 0 0 0 0 0 1.0562 -1.8447 -0.0967 N 0 0 0 0 0 0 2.2564 -2.3781 -0.3757 C 0 0 0 0 0 0 3.3223 -1.7790 -0.5145 O 0 0 0 0 0 0 0.8123 -0.4459 0.0962 C 0 0 0 0 0 0 -0.2872 0.1883 -0.5329 C 0 0 0 0 0 0 -0.5256 1.5631 -0.3441 C 0 0 0 0 0 0 0.3313 2.3227 0.4734 C 0 0 0 0 0 0 1.4271 1.7050 1.1037 C 0 0 0 0 0 0 1.6664 0.3301 0.9181 C 0 0 0 0 0 0 7.2787 -6.5826 -2.9967 O 0 0 0 0 0 0 9.5301 -4.1837 -2.8718 H 0 0 0 0 0 0 9.3481 -2.9671 -1.6065 H 0 0 0 0 0 0 10.6794 -4.1175 -1.5383 H 0 0 0 0 0 0 8.8896 -4.8011 0.0746 H 0 0 0 0 0 0 9.0857 -5.9967 -1.1753 H 0 0 0 0 0 0 4.5942 -3.1030 -0.6079 H 0 0 0 0 0 0 0.2181 -4.6192 -1.1661 H 0 0 0 0 0 0 0.5361 -4.8306 0.5631 H 0 0 0 0 0 0 -0.9620 -0.3725 -1.1641 H 0 0 0 0 0 0 -1.3690 2.0349 -0.8270 H 0 0 0 0 0 0 0.1480 3.3777 0.6173 H 0 0 0 0 0 0 2.0872 2.2867 1.7308 H 0 0 0 0 0 0 2.5162 -0.1182 1.4134 H 0 0 0 0 0 0 6.6236 -6.9550 -3.5664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC01314019 > 11_R_10_17_13_12 > -4.34343 > 0.00012623 > 1 > 11_R_10_17_13_12 > 11_R_10_17_13_12 > ZINC01314019-756 $$$$ ZINC01323132 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -0.6225 -0.8341 -6.8230 C 0 0 0 0 0 0 -1.3681 0.0324 -6.0077 C 0 0 0 0 0 0 -0.8274 0.4962 -4.7956 C 0 0 0 0 0 0 0.4657 0.0972 -4.3736 C 0 0 0 0 0 0 1.2379 -0.7557 -5.2193 C 0 0 0 0 0 0 0.6703 -1.2235 -6.4291 C 0 0 0 0 0 0 2.6256 -1.2164 -4.8497 C 0 0 0 0 0 0 2.9509 -1.4802 -3.6981 O 0 0 0 0 0 0 3.5086 -1.2639 -5.8401 N 0 0 0 0 0 0 1.0250 0.5911 -3.1569 N 0 0 0 0 0 0 0.4216 0.9256 -1.9991 C 0 0 0 0 0 0 -0.8064 0.8579 -1.8729 O 0 0 0 0 0 0 1.3416 1.3464 -0.9130 C 0 0 0 0 0 0 2.8148 1.5683 -1.0753 C 0 0 0 0 0 0 3.4108 1.3668 -2.1404 O 0 0 0 0 0 0 3.5580 2.1015 0.0995 C 0 0 0 0 0 0 4.9257 2.4544 -0.0120 C 0 0 0 0 0 0 5.6493 3.0073 1.0623 C 0 0 0 0 0 0 5.0178 3.2410 2.2959 C 0 0 0 0 0 0 3.6622 2.9102 2.4762 C 0 0 0 0 0 0 2.9741 2.3265 1.3700 C 0 0 0 0 0 0 1.5976 1.9246 1.4672 N 0 0 0 0 0 0 0.8458 1.5495 0.3433 C 0 0 0 0 0 0 -0.4534 1.4195 0.6748 O 0 0 0 0 0 0 1.1426 1.7375 2.8488 C 0 0 0 0 0 0 1.3908 2.9917 3.6577 C 0 0 0 0 0 0 2.8953 3.1619 3.7695 C 0 0 0 0 0 0 -1.0436 -1.2013 -7.7481 H 0 0 0 0 0 0 -2.3594 0.3408 -6.3068 H 0 0 0 0 0 0 -1.4250 1.1698 -4.1994 H 0 0 0 0 0 0 1.2210 -1.9038 -7.0620 H 0 0 0 0 0 0 3.2382 -0.9812 -6.7667 H 0 0 0 0 0 0 4.4517 -1.5358 -5.6154 H 0 0 0 0 0 0 2.0407 0.5629 -3.1004 H 0 0 0 0 0 0 5.4360 2.3048 -0.9532 H 0 0 0 0 0 0 6.6908 3.2652 0.9330 H 0 0 0 0 0 0 5.5774 3.6816 3.1080 H 0 0 0 0 0 0 -0.9259 1.1823 -0.1214 H 0 0 0 0 0 0 0.0841 1.4906 2.9192 H 0 0 0 0 0 0 1.6701 0.8877 3.2846 H 0 0 0 0 0 0 0.9400 3.8477 3.1532 H 0 0 0 0 0 0 0.9369 2.9246 4.6466 H 0 0 0 0 0 0 3.2823 2.4653 4.5138 H 0 0 0 0 0 0 3.1266 4.1632 4.1334 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01323132 > 35.3307 > 9.45601e-05 > 1 > ZINC01323132-757 $$$$ ZINC01324658 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.8013 -3.3522 -6.9595 C 0 0 0 0 0 0 5.5930 -1.9680 -7.2122 C 0 0 0 0 0 0 6.3470 -1.2887 -6.2956 C 0 0 0 0 0 0 7.0058 -2.1653 -5.4862 O 0 0 0 0 0 0 6.6660 -3.4154 -5.9041 C 0 0 0 0 0 0 6.5767 0.1621 -6.0060 C 0 0 0 0 0 0 5.6140 0.7413 -5.0747 N 0 0 0 0 0 0 4.2804 0.6805 -5.1704 C 0 0 0 0 0 0 3.6830 0.3221 -6.1822 O 0 0 0 0 0 0 3.5302 1.1861 -3.9719 C 0 0 0 0 0 0 2.3132 1.8824 -4.1519 C 0 0 0 0 0 0 1.5836 2.3457 -3.0383 C 0 0 0 0 0 0 2.0665 2.0987 -1.7397 C 0 0 0 0 0 0 3.2717 1.3974 -1.5442 C 0 0 0 0 0 0 4.0006 0.9369 -2.6597 C 0 0 0 0 0 0 1.1166 2.6511 -0.3262 S 0 0 0 0 0 0 0.4763 3.9261 -0.6763 O 0 0 0 0 0 0 1.9347 2.5162 0.8878 O 0 0 0 0 0 0 -0.1414 1.4849 -0.2359 N 0 0 2 0 0 0 0.1466 0.1022 0.1522 C 0 0 0 0 0 0 0.4495 -0.7757 -1.0801 C 0 0 0 0 0 0 -0.5109 -1.9647 -1.0014 C 0 0 0 0 0 0 -1.7082 -1.4406 -0.2134 C 0 0 0 0 0 0 -1.0847 -0.5177 0.8324 C 0 0 0 0 0 0 5.3681 -4.1939 -7.4801 H 0 0 0 0 0 0 4.9588 -1.5165 -7.9621 H 0 0 0 0 0 0 7.1167 -4.2268 -5.3507 H 0 0 0 0 0 0 6.5374 0.7267 -6.9385 H 0 0 0 0 0 0 7.5802 0.3028 -5.6040 H 0 0 0 0 0 0 5.9839 1.1242 -4.2209 H 0 0 0 0 0 0 1.9399 2.0617 -5.1513 H 0 0 0 0 0 0 0.6568 2.8852 -3.1705 H 0 0 0 0 0 0 3.6209 1.2072 -0.5392 H 0 0 0 0 0 0 4.9110 0.3775 -2.4975 H 0 0 0 0 0 0 -0.8094 1.5905 -0.9958 H 0 0 0 0 0 0 0.9849 0.0956 0.8521 H 0 0 0 0 0 0 0.2690 -0.2330 -2.0090 H 0 0 0 0 0 0 1.4895 -1.1047 -1.1014 H 0 0 0 0 0 0 -0.0405 -2.7810 -0.4511 H 0 0 0 0 0 0 -0.7883 -2.3462 -1.9848 H 0 0 0 0 0 0 -2.3024 -2.2392 0.2323 H 0 0 0 0 0 0 -2.3622 -0.8653 -0.8703 H 0 0 0 0 0 0 -0.7593 -1.1136 1.6868 H 0 0 0 0 0 0 -1.7911 0.2215 1.2141 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC01324658 > -12.5414 > 6.02196e-05 > 1 > 19_S_16_20_35 > 19_S_16_20_35 > ZINC01324658-758 $$$$ ZINC01331337 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -9.8232 -2.2981 -0.9992 C 0 0 0 0 0 0 -9.7293 -0.7673 -1.0508 C 0 0 0 0 0 0 -8.6147 -0.2210 -0.1700 C 0 0 0 0 0 0 -8.8043 0.1308 1.1822 C 0 0 0 0 0 0 -7.8184 0.6150 1.9586 N 0 0 0 0 0 0 -6.5811 0.7826 1.4562 C 0 0 0 0 0 0 -6.2762 0.4689 0.1273 N 0 0 0 0 0 0 -7.3061 -0.0372 -0.6888 C 0 0 0 0 0 0 -6.7908 -0.2640 -1.9023 N 0 0 0 0 0 0 -5.4504 0.0921 -1.8671 N 0 0 0 0 0 0 -5.1489 0.5312 -0.6413 C 0 0 0 0 0 0 -3.5621 1.1048 -0.1126 S 0 0 0 0 0 0 -2.5883 0.6129 -1.5782 C 0 0 0 0 0 0 -1.0955 0.9278 -1.4857 C 0 0 0 0 0 0 -0.3134 0.3183 -2.2102 O 0 0 0 0 0 0 -0.7389 1.8717 -0.5968 N 0 0 0 0 0 0 0.5456 2.3894 -0.2764 C 0 0 0 0 0 0 0.6582 3.1390 0.9147 C 0 0 0 0 0 0 1.8934 3.6984 1.2955 C 0 0 0 0 0 0 3.0287 3.5186 0.4836 C 0 0 0 0 0 0 2.9250 2.7816 -0.7108 C 0 0 0 0 0 0 1.6905 2.2215 -1.0931 C 0 0 0 0 0 0 -5.6746 1.2649 2.3137 N 0 0 0 0 0 0 -10.1510 -0.0100 1.8684 C 0 0 0 0 0 0 -8.8941 -2.7578 -1.3391 H 0 0 0 0 0 0 -10.0214 -2.6549 0.0115 H 0 0 0 0 0 0 -10.6247 -2.6603 -1.6434 H 0 0 0 0 0 0 -10.6824 -0.3210 -0.7688 H 0 0 0 0 0 0 -9.5494 -0.4508 -2.0793 H 0 0 0 0 0 0 -2.9849 1.1126 -2.4626 H 0 0 0 0 0 0 -2.7055 -0.4596 -1.7395 H 0 0 0 0 0 0 -1.5088 2.2156 -0.0428 H 0 0 0 0 0 0 -0.2012 3.2883 1.5517 H 0 0 0 0 0 0 1.9701 4.2661 2.2114 H 0 0 0 0 0 0 3.9772 3.9470 0.7743 H 0 0 0 0 0 0 3.7929 2.6452 -1.3394 H 0 0 0 0 0 0 1.6479 1.6725 -2.0216 H 0 0 0 0 0 0 -5.9391 1.4554 3.2688 H 0 0 0 0 0 0 -4.7070 1.4038 2.0591 H 0 0 0 0 0 0 -10.5402 -1.0213 1.7535 H 0 0 0 0 0 0 -10.0755 0.1964 2.9369 H 0 0 0 0 0 0 -10.8692 0.6908 1.4429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 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 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01331337 > -5.33824 > 0.000116162 > 1 > ZINC01331337-759 $$$$ ZINC01331362 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2311 13.9498 2.4080 C 0 0 0 0 0 0 3.9584 12.7014 1.5955 C 0 0 0 0 0 0 4.2887 12.6386 0.2330 C 0 0 0 0 0 0 3.9944 11.4270 -0.4340 C 0 0 0 0 0 0 4.1758 11.0455 -1.7017 N 0 0 0 0 0 0 3.7041 9.7454 -1.8212 N 0 0 0 0 0 0 3.2401 9.3379 -0.6352 C 0 0 0 0 0 0 3.4008 10.3557 0.2616 N 0 0 0 0 0 0 3.1162 10.5286 1.6222 C 0 0 0 0 0 0 3.3929 11.6805 2.2642 N 0 0 0 0 0 0 2.5574 9.5729 2.3728 N 0 0 0 0 0 0 2.5316 7.7550 -0.2915 S 0 0 0 0 0 0 2.8939 6.9372 -1.8850 C 0 0 0 0 0 0 2.4393 5.4803 -1.9732 C 0 0 0 0 0 0 2.9221 4.7588 -2.8418 O 0 0 0 0 0 0 1.5222 5.0847 -1.0727 N 0 0 0 0 0 0 0.9034 3.8172 -0.8892 C 0 0 0 0 0 0 0.9234 2.7821 -1.8536 C 0 0 0 0 0 0 0.2715 1.5624 -1.5943 C 0 0 0 0 0 0 -0.4101 1.3631 -0.3791 C 0 0 0 0 0 0 -0.4483 2.3920 0.5931 C 0 0 0 0 0 0 0.2085 3.6090 0.3216 C 0 0 0 0 0 0 -1.0929 2.2897 1.8068 O 0 0 0 0 0 0 -1.7564 1.0716 2.1118 C 0 0 0 0 0 0 3.3438 14.2384 2.9726 H 0 0 0 0 0 0 5.0419 13.7694 3.1142 H 0 0 0 0 0 0 4.5129 14.7871 1.7690 H 0 0 0 0 0 0 4.7444 13.4588 -0.3017 H 0 0 0 0 0 0 2.3259 8.6600 2.0070 H 0 0 0 0 0 0 2.3853 9.7398 3.3532 H 0 0 0 0 0 0 3.9687 6.9737 -2.0675 H 0 0 0 0 0 0 2.4151 7.4902 -2.6937 H 0 0 0 0 0 0 1.2879 5.7964 -0.3967 H 0 0 0 0 0 0 1.4258 2.8994 -2.8020 H 0 0 0 0 0 0 0.2942 0.7767 -2.3351 H 0 0 0 0 0 0 -0.8969 0.4133 -0.2197 H 0 0 0 0 0 0 0.1741 4.3876 1.0691 H 0 0 0 0 0 0 -1.0599 0.2323 2.1316 H 0 0 0 0 0 0 -2.2096 1.1465 3.1002 H 0 0 0 0 0 0 -2.5548 0.8631 1.3983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 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 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01331362 > -5.15113 > 0.0001211 > 1 > ZINC01331362-760 $$$$ ZINC01366443 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.7025 -0.4544 4.5034 C 0 0 0 0 0 0 -5.4487 -1.1091 5.0554 C 0 0 0 0 0 0 -5.3593 -1.3750 6.4381 C 0 0 0 0 0 0 -4.2080 -1.9799 6.9776 C 0 0 0 0 0 0 -3.1271 -2.3271 6.1419 C 0 0 0 0 0 0 -3.2147 -2.0610 4.7572 C 0 0 0 0 0 0 -4.3672 -1.4575 4.2118 C 0 0 0 0 0 0 -4.3601 -1.2259 2.7612 C 0 0 0 0 0 0 -3.3105 -1.5503 1.9733 C 0 0 0 0 0 0 -2.1094 -2.1706 2.5615 C 0 0 0 0 0 0 -1.0985 -2.4724 1.9327 O 0 0 0 0 0 0 -2.1468 -2.3923 3.8876 N 0 0 0 0 0 0 -1.3290 -2.8194 4.2876 H 0 0 0 0 0 0 -3.3636 -1.3135 0.4635 C 0 0 0 0 0 0 -2.2547 -0.4879 -0.0508 N 0 0 0 0 0 0 -2.1395 0.8581 0.5405 C 0 0 0 0 0 0 -2.4959 1.9687 -0.4638 C 0 0 0 0 0 0 -2.5595 3.2029 0.2181 O 0 0 0 0 0 0 -1.5201 -0.9057 -1.1136 C 0 0 0 0 0 0 -1.9016 -1.8051 -1.8633 O 0 0 0 0 0 0 -0.2031 -0.2721 -1.3599 C 0 0 0 0 0 0 0.8322 0.0539 -0.5188 C 0 0 0 0 0 0 1.9507 0.6226 -1.1977 C 0 0 0 0 0 0 1.7663 0.6970 -2.5538 C 0 0 0 0 0 0 0.2165 0.0501 -3.0251 S 0 0 0 0 0 0 -1.8916 -2.9774 6.7382 C 0 0 0 0 0 0 -7.1820 -1.1060 3.7724 H 0 0 0 0 0 0 -7.4259 -0.2480 5.2925 H 0 0 0 0 0 0 -6.4568 0.4915 4.0199 H 0 0 0 0 0 0 -6.1759 -1.1159 7.0967 H 0 0 0 0 0 0 -4.1617 -2.1743 8.0394 H 0 0 0 0 0 0 -5.2381 -0.7835 2.3183 H 0 0 0 0 0 0 -4.3034 -0.8362 0.1851 H 0 0 0 0 0 0 -3.3850 -2.3021 0.0006 H 0 0 0 0 0 0 -2.8172 0.9513 1.3891 H 0 0 0 0 0 0 -1.1482 1.0191 0.9602 H 0 0 0 0 0 0 -1.7567 2.0396 -1.2628 H 0 0 0 0 0 0 -3.4629 1.7691 -0.9286 H 0 0 0 0 0 0 -2.7524 3.8886 -0.4049 H 0 0 0 0 0 0 0.8236 -0.1051 0.5501 H 0 0 0 0 0 0 2.8417 0.9396 -0.6744 H 0 0 0 0 0 0 2.4469 1.0683 -3.3067 H 0 0 0 0 0 0 -1.7251 -3.9585 6.2925 H 0 0 0 0 0 0 -1.0119 -2.3583 6.5600 H 0 0 0 0 0 0 -1.9936 -3.1121 7.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01366443 > 19.2111 > 9.95104e-05 > 1 > ZINC01366443-761 $$$$ ZINC01395945 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2224 4.3661 2.3786 C 0 0 0 0 0 0 0.9796 4.4627 1.6048 N 0 0 0 0 0 0 -0.2457 4.1579 2.3526 C 0 0 0 0 0 0 1.0327 4.0588 -0.0764 S 0 0 0 0 0 0 2.2723 4.6306 -0.6219 O 0 0 0 0 0 0 -0.2765 4.4038 -0.6487 O 0 0 0 0 0 0 1.1916 2.2730 -0.0518 C 0 0 0 0 0 0 0.0367 1.4699 -0.0007 C 0 0 0 0 0 0 0.1637 0.0670 0.0317 C 0 0 0 0 0 0 1.4408 -0.5321 0.0077 C 0 0 0 0 0 0 2.5952 0.2817 -0.0520 C 0 0 0 0 0 0 2.4704 1.6850 -0.0819 C 0 0 0 0 0 0 1.5267 -1.8710 0.0420 N 0 0 0 0 0 0 2.7121 -2.7160 -0.0122 C 0 0 0 0 0 0 2.4174 -4.2142 0.0441 C 0 0 0 0 0 0 3.4488 -5.1838 -0.0282 C 0 0 0 0 0 0 4.8201 -4.8518 -0.1590 C 0 0 0 0 0 0 5.7905 -5.8718 -0.2194 C 0 0 0 0 0 0 5.4033 -7.2236 -0.1459 C 0 0 0 0 0 0 4.0421 -7.5654 -0.0176 C 0 0 0 0 0 0 3.0598 -6.5455 0.0368 C 0 0 0 0 0 0 1.6768 -6.8256 0.1600 C 0 0 0 0 0 0 1.2349 -8.1141 0.1883 O 0 0 0 0 0 0 0.7487 -5.8473 0.2265 N 0 0 0 0 0 0 1.8776 -8.6978 -0.1723 H 0 0 0 0 0 0 1.1107 -4.5620 0.1706 N 0 0 0 0 0 0 3.0454 4.8270 1.8305 H 0 0 0 0 0 0 2.1266 4.8851 3.3325 H 0 0 0 0 0 0 2.4749 3.3225 2.5674 H 0 0 0 0 0 0 -1.1233 4.4654 1.7822 H 0 0 0 0 0 0 -0.3188 3.0879 2.5484 H 0 0 0 0 0 0 -0.2632 4.6927 3.3024 H 0 0 0 0 0 0 -0.9378 1.9358 0.0118 H 0 0 0 0 0 0 -0.7275 -0.5431 0.0714 H 0 0 0 0 0 0 3.5824 -0.1538 -0.0759 H 0 0 0 0 0 0 3.3463 2.3153 -0.1298 H 0 0 0 0 0 0 0.6773 -2.4278 0.0977 H 0 0 0 0 0 0 3.2536 -2.5042 -0.9348 H 0 0 0 0 0 0 3.3678 -2.4624 0.8215 H 0 0 0 0 0 0 5.1425 -3.8235 -0.2130 H 0 0 0 0 0 0 6.8375 -5.6189 -0.3175 H 0 0 0 0 0 0 6.1567 -7.9989 -0.1838 H 0 0 0 0 0 0 3.7758 -8.6070 0.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M END > ZINC01395945 > 16.8087 > 5.45763e-05 > 1 > ZINC01395945-762 $$$$ ZINC01395945 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.2224 4.3661 2.3786 C 0 0 0 0 0 0 0.9796 4.4627 1.6048 N 0 0 0 0 0 0 -0.2457 4.1579 2.3526 C 0 0 0 0 0 0 1.0327 4.0588 -0.0764 S 0 0 0 0 0 0 2.2723 4.6306 -0.6219 O 0 0 0 0 0 0 -0.2765 4.4038 -0.6487 O 0 0 0 0 0 0 1.1916 2.2730 -0.0518 C 0 0 0 0 0 0 0.0367 1.4699 -0.0007 C 0 0 0 0 0 0 0.1637 0.0670 0.0317 C 0 0 0 0 0 0 1.4408 -0.5321 0.0077 C 0 0 0 0 0 0 2.5952 0.2817 -0.0520 C 0 0 0 0 0 0 2.4704 1.6850 -0.0819 C 0 0 0 0 0 0 1.5267 -1.8710 0.0420 N 0 0 0 0 0 0 2.7121 -2.7160 -0.0122 C 0 0 0 0 0 0 2.4174 -4.2142 0.0441 C 0 0 0 0 0 0 3.4488 -5.1838 -0.0282 C 0 0 0 0 0 0 4.8201 -4.8518 -0.1590 C 0 0 0 0 0 0 5.7905 -5.8718 -0.2194 C 0 0 0 0 0 0 5.4033 -7.2236 -0.1459 C 0 0 0 0 0 0 4.0421 -7.5654 -0.0176 C 0 0 0 0 0 0 3.0598 -6.5455 0.0368 C 0 0 0 0 0 0 1.6768 -6.8256 0.1600 C 0 0 0 0 0 0 1.2349 -8.1141 0.1883 O 0 0 0 0 0 0 0.7487 -5.8473 0.2265 N 0 0 0 0 0 0 1.8776 -8.6978 -0.1723 H 0 0 0 0 0 0 1.1107 -4.5620 0.1706 N 0 0 0 0 0 0 3.0454 4.8270 1.8305 H 0 0 0 0 0 0 2.1266 4.8851 3.3325 H 0 0 0 0 0 0 2.4749 3.3225 2.5674 H 0 0 0 0 0 0 -1.1233 4.4654 1.7822 H 0 0 0 0 0 0 -0.3188 3.0879 2.5484 H 0 0 0 0 0 0 -0.2632 4.6927 3.3024 H 0 0 0 0 0 0 -0.9378 1.9358 0.0118 H 0 0 0 0 0 0 -0.7275 -0.5431 0.0714 H 0 0 0 0 0 0 3.5824 -0.1538 -0.0759 H 0 0 0 0 0 0 3.3463 2.3153 -0.1298 H 0 0 0 0 0 0 0.6773 -2.4278 0.0977 H 0 0 0 0 0 0 3.2536 -2.5042 -0.9348 H 0 0 0 0 0 0 3.3678 -2.4624 0.8215 H 0 0 0 0 0 0 5.1425 -3.8235 -0.2130 H 0 0 0 0 0 0 6.8375 -5.6189 -0.3175 H 0 0 0 0 0 0 6.1567 -7.9989 -0.1838 H 0 0 0 0 0 0 3.7758 -8.6070 0.0577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M END > ZINC01395945 > 16.8087 > 5.45763e-05 > 1 > ZINC01395945-763 $$$$ ZINC01397428 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8574 2.5271 -1.0012 C 0 0 0 0 0 0 3.4846 1.3083 -0.2194 C 0 0 0 0 0 0 4.3557 0.3584 0.1136 N 0 0 0 0 0 0 3.5158 -0.5285 0.7464 C 0 0 0 0 0 0 2.2305 -0.1864 0.8145 N 0 0 0 0 0 0 2.2417 1.0176 0.2064 N 0 0 0 0 0 0 1.0936 1.8147 -0.0117 C 0 0 0 0 0 0 -0.0505 1.2306 -0.5922 C 0 0 0 0 0 0 -1.2112 2.0008 -0.8059 C 0 0 0 0 0 0 -1.2505 3.3648 -0.4321 C 0 0 0 0 0 0 -0.1037 3.9387 0.1663 C 0 0 0 0 0 0 1.0582 3.1699 0.3806 C 0 0 0 0 0 0 -2.4674 4.1732 -0.6568 N 0 3 0 0 0 0 -2.4489 5.3516 -0.3158 O 0 0 0 0 0 0 -3.4353 3.6301 -1.1791 O 0 5 0 0 0 0 4.0413 -1.8239 1.3170 C 0 0 0 0 0 0 3.3077 -2.6421 1.8731 O 0 0 0 0 0 0 5.3653 -1.9536 1.1386 N 0 0 0 0 0 0 6.2626 -2.9914 1.5062 C 0 0 0 0 0 0 7.6139 -2.8334 1.1345 C 0 0 0 0 0 0 8.5701 -3.8145 1.4607 C 0 0 0 0 0 0 8.1889 -4.9789 2.1704 C 0 0 0 0 0 0 6.8396 -5.1329 2.5410 C 0 0 0 0 0 0 5.8811 -4.1541 2.2164 C 0 0 0 0 0 0 9.0546 -5.9877 2.5309 O 0 0 0 0 0 0 10.4217 -5.8596 2.1693 C 0 0 0 0 0 0 3.9675 3.3825 -0.3356 H 0 0 0 0 0 0 4.8063 2.3668 -1.5134 H 0 0 0 0 0 0 3.0996 2.7500 -1.7525 H 0 0 0 0 0 0 -0.0353 0.1856 -0.8695 H 0 0 0 0 0 0 -2.0785 1.5371 -1.2542 H 0 0 0 0 0 0 -0.1172 4.9752 0.4722 H 0 0 0 0 0 0 1.9139 3.6204 0.8616 H 0 0 0 0 0 0 5.7369 -1.1494 0.6485 H 0 0 0 0 0 0 7.9325 -1.9550 0.5925 H 0 0 0 0 0 0 9.5913 -3.6493 1.1544 H 0 0 0 0 0 0 6.5350 -6.0160 3.0832 H 0 0 0 0 0 0 4.8620 -4.3252 2.5275 H 0 0 0 0 0 0 10.9703 -6.7323 2.5232 H 0 0 0 0 0 0 10.5446 -5.8100 1.0865 H 0 0 0 0 0 0 10.8740 -4.9785 2.6263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC01397428 > 41.2575 > 5.22955e-05 > 1 > ZINC01397428-764 $$$$ ZINC01398087 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.7552 -0.1709 -1.9299 C 0 0 0 0 0 0 -2.8629 1.3459 -2.0055 C 0 0 0 0 0 0 -3.8693 1.8518 -2.4943 O 0 0 0 0 0 0 -1.8226 2.0322 -1.5019 N 0 0 0 0 0 0 -1.6216 3.4380 -1.4290 C 0 0 0 0 0 0 -2.3207 4.3755 -2.2251 C 0 0 0 0 0 0 -2.0506 5.7519 -2.1076 C 0 0 0 0 0 0 -1.0715 6.2197 -1.2069 C 0 0 0 0 0 0 -0.3714 5.2821 -0.4111 C 0 0 0 0 0 0 -0.6416 3.9056 -0.5294 C 0 0 0 0 0 0 -0.8685 7.6249 -1.1413 N 0 0 0 0 0 0 0.1363 8.3238 -0.5869 C 0 0 0 0 0 0 1.1334 7.8288 -0.0678 O 0 0 0 0 0 0 -0.0088 9.8169 -0.7347 C 0 0 0 0 0 0 -1.2681 10.4030 -0.4566 C 0 0 0 0 0 0 -1.4675 11.7898 -0.5800 C 0 0 0 0 0 0 -0.4042 12.6154 -0.9791 C 0 0 0 0 0 0 0.8568 12.0538 -1.2452 C 0 0 0 0 0 0 1.0742 10.6625 -1.1227 C 0 0 0 0 0 0 2.4781 10.1420 -1.4303 C 0 0 0 0 0 0 2.5633 9.3950 -2.7693 C 0 0 0 0 0 0 3.9565 8.9637 -3.0876 N 0 3 0 0 0 0 4.2072 7.7656 -3.0412 O 0 0 0 0 0 0 4.7626 9.8376 -3.3852 O 0 5 0 0 0 0 -3.6292 -0.6359 -2.3872 H 0 0 0 0 0 0 -1.8695 -0.5203 -2.4605 H 0 0 0 0 0 0 -2.7003 -0.5001 -0.8924 H 0 0 0 0 0 0 -1.1029 1.4697 -1.0779 H 0 0 0 0 0 0 -3.0659 4.0625 -2.9410 H 0 0 0 0 0 0 -2.6036 6.4415 -2.7282 H 0 0 0 0 0 0 0.3758 5.5907 0.3043 H 0 0 0 0 0 0 -0.0886 3.2142 0.0894 H 0 0 0 0 0 0 -1.5573 8.1939 -1.6059 H 0 0 0 0 0 0 -2.0958 9.7907 -0.1272 H 0 0 0 0 0 0 -2.4337 12.2217 -0.3608 H 0 0 0 0 0 0 -0.5520 13.6819 -1.0723 H 0 0 0 0 0 0 1.6639 12.7086 -1.5426 H 0 0 0 0 0 0 3.1729 10.9823 -1.4568 H 0 0 0 0 0 0 2.8412 9.5135 -0.6177 H 0 0 0 0 0 0 1.9533 8.4922 -2.7780 H 0 0 0 0 0 0 2.2550 10.0271 -3.6017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01398087 > -0.0844874 > 6.73127e-05 > 1 > ZINC01398087-765 $$$$ ZINC01398659 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6631 -3.3258 8.9364 C 0 0 0 0 0 0 3.4144 -2.1130 8.3728 C 0 0 0 0 0 0 2.5168 -1.2242 7.7231 O 0 0 0 0 0 0 2.2446 -1.3616 6.4133 C 0 0 0 0 0 0 2.7434 -2.2357 5.7031 O 0 0 0 0 0 0 1.2905 -0.3443 5.8847 C 0 0 0 0 0 0 0.9700 -0.0449 4.5140 C 0 0 0 0 0 0 1.4970 -0.6541 3.3499 C 0 0 0 0 0 0 1.0761 -0.2351 2.0710 C 0 0 0 0 0 0 0.1206 0.8030 1.9207 C 0 0 0 0 0 0 -0.4080 1.4173 3.0732 C 0 0 0 0 0 0 0.0116 0.9992 4.3490 C 0 0 0 0 0 0 -0.3151 1.3964 5.6202 N 0 0 0 0 0 0 0.4260 0.6128 6.5304 C 0 0 0 0 0 0 0.2988 0.7675 7.9329 C 0 0 0 0 0 0 -0.5938 1.7518 8.3735 C 0 0 0 0 0 0 -1.3134 2.5263 7.4483 C 0 0 0 0 0 0 -1.2087 2.3840 6.0446 C 0 0 0 0 0 0 -0.3376 1.2645 0.7063 O 0 0 0 0 0 0 0.1814 0.6651 -0.4809 C 0 0 0 0 0 0 -0.4530 1.3183 -1.7120 C 0 0 0 0 0 0 -0.1575 0.9317 -2.8423 O 0 0 0 0 0 0 -1.3263 2.3111 -1.4976 N 0 0 0 0 0 0 -1.9429 2.9707 -2.5606 N 0 0 0 0 0 0 3.3442 -3.9889 9.4695 H 0 0 0 0 0 0 1.8835 -3.0160 9.6325 H 0 0 0 0 0 0 2.1937 -3.9038 8.1396 H 0 0 0 0 0 0 4.2145 -2.4300 7.7017 H 0 0 0 0 0 0 3.8932 -1.5716 9.1888 H 0 0 0 0 0 0 2.2269 -1.4462 3.4230 H 0 0 0 0 0 0 1.5089 -0.7340 1.2177 H 0 0 0 0 0 0 -1.1351 2.2088 2.9758 H 0 0 0 0 0 0 0.8460 0.1676 8.6415 H 0 0 0 0 0 0 -0.7300 1.9148 9.4327 H 0 0 0 0 0 0 -1.9915 3.2749 7.8310 H 0 0 0 0 0 0 -1.7558 2.9649 5.3172 H 0 0 0 0 0 0 -0.0411 -0.4027 -0.5031 H 0 0 0 0 0 0 1.2628 0.7967 -0.5387 H 0 0 0 0 0 0 -1.5231 2.5940 -0.5462 H 0 0 0 0 0 0 -1.3354 2.8752 -3.3755 H 0 0 0 0 0 0 -2.8140 2.4932 -2.7851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01398659 > 31.9739 > 5.97749e-05 > 1 > ZINC01398659-766 $$$$ ZINC01402749 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.4951 9.4300 -2.7638 C 0 0 0 0 0 0 -4.9862 9.3212 -2.7601 C 0 0 0 0 0 0 -4.1827 10.3822 -3.2104 C 0 0 0 0 0 0 -2.7885 10.2176 -3.1948 C 0 0 0 0 0 0 -2.2549 9.0059 -2.7248 C 0 0 0 0 0 0 -3.1372 7.9963 -2.2801 C 0 0 0 0 0 0 -4.4779 8.1584 -2.3135 N 0 0 0 0 0 0 -2.6476 6.7506 -1.8170 N 0 0 0 0 0 0 -3.2201 5.4886 -1.8418 C 0 0 0 0 0 0 -2.3103 4.6487 -1.2387 C 0 0 0 0 0 0 -1.1869 5.3846 -0.8241 N 0 0 0 0 0 0 -1.4655 6.6321 -1.1949 C 0 0 0 0 0 0 -2.4781 3.1816 -1.0336 C 0 0 0 0 0 0 -3.4800 2.5591 -1.3856 O 0 0 0 0 0 0 -1.4166 2.6401 -0.4272 N 0 0 0 0 0 0 -1.2813 1.3362 -0.0695 N 0 0 0 0 0 0 -0.2245 0.9492 0.5600 C 0 0 0 0 0 0 0.8699 1.8095 1.0534 C 0 0 0 0 0 0 0.6183 3.0119 1.7540 C 0 0 0 0 0 0 1.6876 3.8012 2.2154 C 0 0 0 0 0 0 3.0108 3.3855 1.9883 C 0 0 0 0 0 0 3.2871 2.1844 1.3076 C 0 0 0 0 0 0 2.2042 1.3954 0.8460 C 0 0 0 0 0 0 4.6188 1.8635 1.1408 O 0 0 0 0 0 0 4.9350 0.6675 0.4429 C 0 0 0 0 0 0 4.0538 4.1385 2.4292 O 0 0 0 0 0 0 -6.8925 9.0821 -3.7171 H 0 0 0 0 0 0 -6.9293 8.8224 -1.9691 H 0 0 0 0 0 0 -6.8109 10.4619 -2.6116 H 0 0 0 0 0 0 -4.6233 11.3017 -3.5683 H 0 0 0 0 0 0 -2.1381 11.0066 -3.5432 H 0 0 0 0 0 0 -1.1857 8.8605 -2.7289 H 0 0 0 0 0 0 -4.1944 5.2999 -2.2695 H 0 0 0 0 0 0 -0.7992 7.4591 -0.9963 H 0 0 0 0 0 0 -0.6603 3.2759 -0.2078 H 0 0 0 0 0 0 -0.1169 -0.1215 0.7370 H 0 0 0 0 0 0 -0.3948 3.3332 1.9519 H 0 0 0 0 0 0 1.4942 4.7220 2.7463 H 0 0 0 0 0 0 2.3779 0.4697 0.3191 H 0 0 0 0 0 0 4.5423 -0.2104 0.9577 H 0 0 0 0 0 0 4.5533 0.6889 -0.5789 H 0 0 0 0 0 0 6.0181 0.5587 0.3870 H 0 0 0 0 0 0 4.8622 3.7053 2.1897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01402749 > -8.79846 > 0.000143215 > 1 > ZINC01402749-767 $$$$ ZINC01402749 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.5710 9.2415 -2.3095 C 0 0 0 0 0 0 -5.0854 9.2511 -2.5992 C 0 0 0 0 0 0 -4.4786 10.3543 -3.2204 C 0 0 0 0 0 0 -3.0995 10.3120 -3.4769 C 0 0 0 0 0 0 -2.3763 9.1672 -3.0960 C 0 0 0 0 0 0 -3.0682 8.1065 -2.4736 C 0 0 0 0 0 0 -4.3949 8.1513 -2.2374 N 0 0 0 0 0 0 -2.3787 6.9331 -2.0768 N 0 0 0 0 0 0 -2.9825 5.7130 -1.8780 C 0 0 0 0 0 0 -1.9941 4.8538 -1.4909 C 0 0 0 0 0 0 -1.0602 6.8192 -1.8180 C 0 0 0 0 0 0 -2.1976 3.3990 -1.1841 C 0 0 0 0 0 0 -3.2340 2.8537 -1.5479 O 0 0 0 0 0 0 -1.2320 2.7916 -0.4755 N 0 0 0 0 0 0 -1.2565 1.4746 -0.1424 N 0 0 0 0 0 0 -0.3043 0.9743 0.5707 C 0 0 0 0 0 0 0.8098 1.7440 1.1516 C 0 0 0 0 0 0 0.5643 2.8698 1.9699 C 0 0 0 0 0 0 1.6390 3.6251 2.4718 C 0 0 0 0 0 0 2.9583 3.2478 2.1675 C 0 0 0 0 0 0 3.2269 2.1074 1.3861 C 0 0 0 0 0 0 2.1391 1.3534 0.8801 C 0 0 0 0 0 0 4.5550 1.8174 1.1565 O 0 0 0 0 0 0 4.8709 0.5943 0.5054 C 0 0 0 0 0 0 3.9998 3.9878 2.6298 O 0 0 0 0 0 0 -7.1249 8.9290 -3.1948 H 0 0 0 0 0 0 -6.8105 8.5562 -1.4958 H 0 0 0 0 0 0 -6.9147 10.2359 -2.0233 H 0 0 0 0 0 0 -5.0614 11.2207 -3.5038 H 0 0 0 0 0 0 -2.6066 11.1429 -3.9614 H 0 0 0 0 0 0 -1.3203 9.1298 -3.3116 H 0 0 0 0 0 0 -4.0464 5.5544 -2.0218 H 0 0 0 0 0 0 -0.3398 7.6182 -1.8831 H 0 0 0 0 0 0 -0.4347 3.2922 -0.1213 H 0 0 0 0 0 0 -0.3103 -0.1026 0.7474 H 0 0 0 0 0 0 -0.4480 3.1498 2.2276 H 0 0 0 0 0 0 1.4590 4.4854 3.1012 H 0 0 0 0 0 0 2.3074 0.4811 0.2657 H 0 0 0 0 0 0 4.4655 -0.2631 1.0449 H 0 0 0 0 0 0 4.5030 0.5821 -0.5213 H 0 0 0 0 0 0 5.9539 0.4756 0.4672 H 0 0 0 0 0 0 4.8181 3.5549 2.4191 H 0 0 0 0 0 0 -0.8136 5.5452 -1.4670 N 0 3 0 0 0 0 0.1002 5.1593 -1.2585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 12 1 0 0 0 10 43 1 0 0 0 11 33 1 0 0 0 11 43 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 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 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01402749 > -3.86426 > 0.000116234 > 1 > ZINC01402749-768 $$$$ ZINC01406259 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.2123 -0.9156 -5.4760 C 0 0 0 0 0 0 1.1796 -1.3321 -4.0035 C 0 0 0 0 0 0 1.9845 -0.4366 -3.2602 O 0 0 0 0 0 0 1.9835 -0.5008 -1.9202 C 0 0 0 0 0 0 1.3257 -1.2972 -1.2470 O 0 0 0 0 0 0 2.8613 0.5846 -1.2748 C 0 0 1 0 0 0 3.6884 0.7714 -1.9606 H 0 0 0 0 0 0 2.0830 1.9118 -1.1060 C 0 0 0 0 0 0 1.6900 2.5672 -2.4205 C 0 0 0 0 0 0 2.6713 3.1890 -3.2211 C 0 0 0 0 0 0 2.3125 3.7799 -4.4480 C 0 0 0 0 0 0 0.9721 3.7528 -4.8787 C 0 0 0 0 0 0 -0.0104 3.1352 -4.0812 C 0 0 0 0 0 0 0.3468 2.5443 -2.8538 C 0 0 0 0 0 0 3.4908 0.0794 0.0283 C 0 0 0 0 0 0 3.0749 0.4371 1.2985 C 0 0 0 0 0 0 3.7488 -0.1243 2.4093 C 0 0 0 0 0 0 4.7686 -0.9665 2.3214 N 0 0 0 0 0 0 5.1697 -1.3040 1.0849 C 0 0 0 0 0 0 4.5408 -0.7871 -0.0629 N 0 0 0 0 0 0 5.1432 -1.2727 -1.1822 N 0 0 0 0 0 0 6.0788 -2.0414 -0.6562 C 0 0 0 0 0 0 6.1535 -2.1104 0.6935 N 0 0 0 0 0 0 6.9660 -2.7573 -1.4477 N 0 0 0 0 0 0 2.2286 -0.9479 -5.8689 H 0 0 0 0 0 0 0.5963 -1.5797 -6.0819 H 0 0 0 0 0 0 0.8364 0.1004 -5.6014 H 0 0 0 0 0 0 1.5531 -2.3500 -3.8841 H 0 0 0 0 0 0 0.1535 -1.3105 -3.6330 H 0 0 0 0 0 0 2.6993 2.6267 -0.5599 H 0 0 0 0 0 0 1.1897 1.7519 -0.5008 H 0 0 0 0 0 0 3.7036 3.2109 -2.9024 H 0 0 0 0 0 0 3.0667 4.2528 -5.0603 H 0 0 0 0 0 0 0.6980 4.2055 -5.8206 H 0 0 0 0 0 0 -1.0387 3.1135 -4.4119 H 0 0 0 0 0 0 -0.4145 2.0669 -2.2536 H 0 0 0 0 0 0 2.2379 1.1087 1.4601 H 0 0 0 0 0 0 3.4316 0.1325 3.4160 H 0 0 0 0 0 0 6.7736 -2.8347 -2.4336 H 0 0 0 0 0 0 7.5393 -3.4578 -1.0042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 15 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01406259 > 6_S_4_15_8_7 > -46.6182 > 7.15828e-05 > 1 > 6_S_4_15_8_7 > 6_S_4_15_8_7 > ZINC01406259-769 $$$$ ZINC01408856 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4287 8.2562 0.0269 C 0 0 0 0 0 0 2.2408 6.9776 -0.1967 C 0 0 0 0 0 0 1.3946 5.8525 -0.0302 O 0 0 0 0 0 0 1.9030 4.6172 -0.1822 C 0 0 0 0 0 0 3.0790 4.3859 -0.4615 O 0 0 0 0 0 0 0.8801 3.5750 0.0274 C 0 0 0 0 0 0 -0.5039 3.7334 0.3587 C 0 0 0 0 0 0 -1.1684 2.5679 0.4790 N 0 0 0 0 0 0 -0.2354 1.5959 0.2323 N 0 0 0 0 0 0 0.9892 2.1692 -0.0420 C 0 0 0 0 0 0 2.0873 1.4365 -0.3271 N 0 0 0 0 0 0 1.9624 0.1101 -0.3466 N 0 0 0 0 0 0 0.7711 -0.4997 -0.0805 C 0 0 0 0 0 0 -0.4310 0.2170 0.2366 C 0 0 0 0 0 0 -1.6551 -0.2623 0.5270 N 0 0 0 0 0 0 0.7910 -2.0127 -0.1587 C 0 0 0 0 0 0 -0.2383 -2.6586 -0.3675 O 0 0 0 0 0 0 2.0051 -2.5643 0.0330 N 0 0 0 0 0 0 2.4010 -3.9288 0.0332 C 0 0 0 0 0 0 3.7764 -4.2008 -0.1277 C 0 0 0 0 0 0 4.2483 -5.5272 -0.1200 C 0 0 0 0 0 0 3.3494 -6.5953 0.0556 C 0 0 0 0 0 0 1.9750 -6.3370 0.2273 C 0 0 0 0 0 0 1.5033 -5.0080 0.2218 C 0 0 0 0 0 0 1.0044 -7.4830 0.4267 C 0 0 0 0 0 0 0.6068 8.3284 -0.6859 H 0 0 0 0 0 0 1.0066 8.2820 1.0317 H 0 0 0 0 0 0 2.0556 9.1395 -0.0952 H 0 0 0 0 0 0 3.0678 6.9275 0.5133 H 0 0 0 0 0 0 2.6689 6.9739 -1.2003 H 0 0 0 0 0 0 -1.0488 4.6534 0.5152 H 0 0 0 0 0 0 -2.4119 0.4087 0.5630 H 0 0 0 0 0 0 -1.8867 -1.2189 0.2855 H 0 0 0 0 0 0 2.7423 -1.8799 0.1173 H 0 0 0 0 0 0 4.4836 -3.3956 -0.2642 H 0 0 0 0 0 0 5.3023 -5.7259 -0.2488 H 0 0 0 0 0 0 3.7197 -7.6106 0.0615 H 0 0 0 0 0 0 0.4478 -4.8381 0.3725 H 0 0 0 0 0 0 0.8479 -7.6628 1.4905 H 0 0 0 0 0 0 0.0398 -7.2568 -0.0290 H 0 0 0 0 0 0 1.3819 -8.4004 -0.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01408856 > 54.482 > 0.000140719 > 1 > ZINC01408856-770 $$$$ ZINC01408883 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.8876 5.1413 11.8199 C 0 0 0 0 0 0 -1.0709 5.0619 10.3018 C 0 0 0 0 0 0 -0.7637 3.7493 9.8631 O 0 0 0 0 0 0 -0.8581 3.4525 8.5553 C 0 0 0 0 0 0 -1.1995 4.2573 7.6890 O 0 0 0 0 0 0 -0.5021 2.0464 8.2862 C 0 0 0 0 0 0 -0.0889 1.0350 9.2119 C 0 0 0 0 0 0 0.1628 -0.1560 8.6352 N 0 0 0 0 0 0 -0.0750 0.0344 7.2997 N 0 0 0 0 0 0 -0.4746 1.3344 7.0675 C 0 0 0 0 0 0 -0.7797 1.7919 5.8340 N 0 0 0 0 0 0 -0.6923 0.9382 4.8148 N 0 0 0 0 0 0 -0.3001 -0.3560 4.9979 C 0 0 0 0 0 0 0.0449 -0.9046 6.2782 C 0 0 0 0 0 0 0.4536 -2.1495 6.5875 N 0 0 0 0 0 0 -0.2670 -1.2015 3.7412 C 0 0 0 0 0 0 -0.3520 -2.4307 3.7894 O 0 0 0 0 0 0 -0.1218 -0.4964 2.6032 N 0 0 0 0 0 0 -0.0690 -0.9318 1.2512 C 0 0 0 0 0 0 0.2909 -2.2510 0.8822 C 0 0 0 0 0 0 0.3484 -2.6223 -0.4740 C 0 0 0 0 0 0 0.0559 -1.6803 -1.4760 C 0 0 0 0 0 0 -0.2907 -0.3641 -1.1205 C 0 0 0 0 0 0 -0.3517 0.0171 0.2367 C 0 0 0 0 0 0 -0.7302 1.4475 0.5853 C 0 0 0 0 0 0 0.1392 4.9093 12.1036 H 0 0 0 0 0 0 -1.1176 6.1420 12.1859 H 0 0 0 0 0 0 -1.5456 4.4387 12.3317 H 0 0 0 0 0 0 -0.4176 5.7810 9.8053 H 0 0 0 0 0 0 -2.0985 5.3114 10.0329 H 0 0 0 0 0 0 0.0362 1.1240 10.2815 H 0 0 0 0 0 0 0.3033 -2.9035 5.9272 H 0 0 0 0 0 0 0.4936 -2.3874 7.5703 H 0 0 0 0 0 0 -0.1433 0.5015 2.7492 H 0 0 0 0 0 0 0.5365 -2.9975 1.6224 H 0 0 0 0 0 0 0.6210 -3.6323 -0.7436 H 0 0 0 0 0 0 0.1006 -1.9664 -2.5170 H 0 0 0 0 0 0 -0.5098 0.3515 -1.8997 H 0 0 0 0 0 0 0.0929 1.9474 1.0963 H 0 0 0 0 0 0 -0.9677 2.0252 -0.3084 H 0 0 0 0 0 0 -1.6073 1.4649 1.2333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01408883 > 50.7567 > 0.00010553 > 1 > ZINC01408883-771 $$$$ ZINC01409204 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.7068 -6.7997 0.0365 C 0 0 0 0 0 0 -0.0366 -5.4731 -0.1360 C 0 0 0 0 0 0 0.8873 -4.4073 -0.0156 O 0 0 0 0 0 0 0.4589 -3.1321 -0.1323 C 0 0 0 0 0 0 -0.7258 -2.8569 -0.3437 O 0 0 0 0 0 0 1.5507 -2.1590 0.0203 C 0 0 0 0 0 0 1.4368 -0.7806 -0.0494 C 0 0 0 0 0 0 0.3307 -0.0358 -0.2644 N 0 0 0 0 0 0 0.4586 1.2856 -0.2881 N 0 0 0 0 0 0 1.6714 1.8720 -0.0994 C 0 0 0 0 0 0 2.8883 1.1426 0.1296 C 0 0 0 0 0 0 2.7165 -0.2415 0.1502 N 0 0 0 0 0 0 3.5681 -1.2935 0.3419 C 0 0 0 0 0 0 2.9016 -2.4510 0.2652 N 0 0 0 0 0 0 4.1226 1.6283 0.3195 N 0 0 0 0 0 0 1.6654 3.3839 -0.1700 C 0 0 0 0 0 0 2.7110 4.0180 -0.3345 O 0 0 0 0 0 0 0.4516 3.9578 -0.0330 N 0 0 0 0 0 0 0.0804 5.3293 -0.0494 C 0 0 0 0 0 0 0.9877 6.3948 0.1672 C 0 0 0 0 0 0 0.5347 7.7281 0.1521 C 0 0 0 0 0 0 -0.8263 8.0141 -0.0728 C 0 0 0 0 0 0 -1.7350 6.9571 -0.2757 C 0 0 0 0 0 0 -1.2836 5.6236 -0.2606 C 0 0 0 0 0 0 -1.3111 9.4491 -0.0861 C 0 0 0 0 0 0 1.4807 -6.9138 -0.7226 H 0 0 0 0 0 0 1.1851 -6.8535 1.0146 H 0 0 0 0 0 0 0.0221 -7.6429 -0.0508 H 0 0 0 0 0 0 -0.8156 -5.3754 0.6216 H 0 0 0 0 0 0 -0.5204 -5.4355 -1.1131 H 0 0 0 0 0 0 4.6294 -1.2129 0.5297 H 0 0 0 0 0 0 4.8904 1.0052 0.1385 H 0 0 0 0 0 0 4.2592 2.5994 0.0638 H 0 0 0 0 0 0 -0.3070 3.2908 0.0208 H 0 0 0 0 0 0 2.0358 6.2204 0.3561 H 0 0 0 0 0 0 1.2394 8.5303 0.3180 H 0 0 0 0 0 0 -2.7824 7.1639 -0.4428 H 0 0 0 0 0 0 -1.9999 4.8301 -0.4190 H 0 0 0 0 0 0 -1.6017 9.7575 0.9184 H 0 0 0 0 0 0 -0.5286 10.1215 -0.4392 H 0 0 0 0 0 0 -2.1732 9.5636 -0.7439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01409204 > 62.3079 > 9.97377e-05 > 1 > ZINC01409204-772 $$$$ ZINC01409204 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.9471 -6.8831 0.0733 C 0 0 0 0 0 0 0.1067 -5.6153 -0.1011 C 0 0 0 0 0 0 0.9520 -4.4765 -0.0166 O 0 0 0 0 0 0 0.4132 -3.2481 -0.1433 C 0 0 0 0 0 0 -0.7800 -3.0273 -0.3315 O 0 0 0 0 0 0 1.4462 -2.1924 -0.0272 C 0 0 0 0 0 0 1.3119 -0.8273 -0.0868 C 0 0 0 0 0 0 0.2196 -0.0381 -0.2543 N 0 0 0 0 0 0 0.3603 1.2968 -0.2458 N 0 0 0 0 0 0 1.5762 1.8959 -0.0810 C 0 0 0 0 0 0 2.7440 1.0847 0.0769 C 0 0 0 0 0 0 2.5694 -0.2994 0.0788 N 0 0 0 0 0 0 3.4658 -1.2760 0.2614 C 0 0 0 0 0 0 4.0017 1.5447 0.2300 N 0 0 0 0 0 0 1.6057 3.4143 -0.0991 C 0 0 0 0 0 0 2.6794 4.0169 -0.1499 O 0 0 0 0 0 0 0.3997 4.0147 -0.0512 N 0 0 0 0 0 0 0.0718 5.3979 -0.0542 C 0 0 0 0 0 0 0.9889 6.4280 0.2683 C 0 0 0 0 0 0 0.5777 7.7746 0.2584 C 0 0 0 0 0 0 -0.7512 8.1099 -0.0667 C 0 0 0 0 0 0 -1.6707 7.0887 -0.3753 C 0 0 0 0 0 0 -1.2614 5.7417 -0.3657 C 0 0 0 0 0 0 -1.1907 9.5598 -0.0742 C 0 0 0 0 0 0 1.7086 -6.9652 -0.7025 H 0 0 0 0 0 0 1.4456 -6.8995 1.0428 H 0 0 0 0 0 0 0.3181 -7.7720 0.0121 H 0 0 0 0 0 0 -0.6628 -5.5665 0.6713 H 0 0 0 0 0 0 -0.4010 -5.6320 -1.0670 H 0 0 0 0 0 0 4.5201 -1.1375 0.4498 H 0 0 0 0 0 0 4.7305 1.1668 -0.3568 H 0 0 0 0 0 0 4.0558 2.5663 0.2295 H 0 0 0 0 0 0 -0.3857 3.3816 -0.0703 H 0 0 0 0 0 0 2.0131 6.2185 0.5363 H 0 0 0 0 0 0 1.2889 8.5500 0.5055 H 0 0 0 0 0 0 -2.6942 7.3355 -0.6198 H 0 0 0 0 0 0 -1.9878 4.9794 -0.6068 H 0 0 0 0 0 0 -1.5482 9.8506 0.9139 H 0 0 0 0 0 0 -0.3640 10.2167 -0.3466 H 0 0 0 0 0 0 -1.9960 9.7208 -0.7916 H 0 0 0 0 0 0 2.7857 -2.4393 0.1902 N 0 3 0 0 0 0 3.1731 -3.3710 0.2928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 41 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01409204 > 85.8961 > 5.27669e-05 > 1 > ZINC01409204-773 $$$$ ZINC01409208 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4499 7.7023 1.6700 C 0 0 0 0 0 0 -0.2955 6.3725 1.5348 C 0 0 0 0 0 0 0.6205 5.3683 1.1385 O 0 0 0 0 0 0 0.1888 4.1023 0.9538 C 0 0 0 0 0 0 -0.9919 3.7831 1.1212 O 0 0 0 0 0 0 1.2720 3.1961 0.5443 C 0 0 0 0 0 0 1.1525 1.8428 0.2756 C 0 0 0 0 0 0 0.0470 1.0680 0.3226 N 0 0 0 0 0 0 0.1682 -0.2193 0.0192 N 0 0 0 0 0 0 1.3742 -0.7408 -0.3304 C 0 0 0 0 0 0 2.5902 0.0223 -0.3978 C 0 0 0 0 0 0 2.4258 1.3693 -0.0752 N 0 0 0 0 0 0 3.2787 2.4358 -0.0194 C 0 0 0 0 0 0 2.6197 3.5391 0.3522 N 0 0 0 0 0 0 3.8181 -0.4046 -0.7232 N 0 0 0 0 0 0 1.3621 -2.2252 -0.6264 C 0 0 0 0 0 0 2.3973 -2.8949 -0.6596 O 0 0 0 0 0 0 0.1607 -2.7727 -0.8684 N 0 0 0 0 0 0 -0.0701 -4.1769 -1.1657 C 0 0 0 0 0 0 -1.5505 -4.5121 -1.1994 C 0 0 0 0 0 0 -2.4195 -4.0297 -0.1951 C 0 0 0 0 0 0 -3.7919 -4.3439 -0.2343 C 0 0 0 0 0 0 -4.3024 -5.1444 -1.2739 C 0 0 0 0 0 0 -3.4394 -5.6334 -2.2731 C 0 0 0 0 0 0 -2.0667 -5.3196 -2.2352 C 0 0 0 0 0 0 1.2420 7.6305 2.4154 H 0 0 0 0 0 0 0.9052 7.9913 0.7226 H 0 0 0 0 0 0 -0.2287 8.4986 1.9747 H 0 0 0 0 0 0 -1.0925 6.4597 0.7950 H 0 0 0 0 0 0 -0.7563 6.0994 2.4852 H 0 0 0 0 0 0 4.3359 2.4036 -0.2418 H 0 0 0 0 0 0 3.9551 -1.4084 -0.7193 H 0 0 0 0 0 0 4.5933 0.1562 -0.4150 H 0 0 0 0 0 0 -0.6461 -2.1640 -0.8207 H 0 0 0 0 0 0 0.3952 -4.4215 -2.1222 H 0 0 0 0 0 0 0.4101 -4.8008 -0.4094 H 0 0 0 0 0 0 -2.0409 -3.4221 0.6145 H 0 0 0 0 0 0 -4.4537 -3.9722 0.5350 H 0 0 0 0 0 0 -5.3554 -5.3851 -1.3033 H 0 0 0 0 0 0 -3.8314 -6.2498 -3.0694 H 0 0 0 0 0 0 -1.4150 -5.7013 -3.0080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 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 M END > ZINC01409208 > 55.3625 > 9.89701e-05 > 1 > ZINC01409208-774 $$$$ ZINC01409208 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6780 7.8076 1.5940 C 0 0 0 0 0 0 -0.1602 6.5312 1.4833 C 0 0 0 0 0 0 0.6822 5.4467 1.1186 O 0 0 0 0 0 0 0.1444 4.2208 0.9647 C 0 0 0 0 0 0 -1.0451 3.9583 1.1195 O 0 0 0 0 0 0 1.1739 3.2254 0.5848 C 0 0 0 0 0 0 1.0395 1.8841 0.3242 C 0 0 0 0 0 0 -0.0506 1.0742 0.3214 N 0 0 0 0 0 0 0.0883 -0.2207 -0.0036 N 0 0 0 0 0 0 1.3002 -0.7590 -0.3268 C 0 0 0 0 0 0 2.4662 0.0689 -0.3104 C 0 0 0 0 0 0 2.2935 1.4142 0.0164 N 0 0 0 0 0 0 3.1872 2.4094 0.0524 C 0 0 0 0 0 0 3.7196 -0.3414 -0.5898 N 0 0 0 0 0 0 1.3274 -2.2382 -0.6670 C 0 0 0 0 0 0 2.3886 -2.8529 -0.7812 O 0 0 0 0 0 0 0.1387 -2.8275 -0.8542 N 0 0 0 0 0 0 -0.0418 -4.2269 -1.2041 C 0 0 0 0 0 0 -1.5126 -4.5936 -1.2274 C 0 0 0 0 0 0 -2.3128 -4.3889 -0.0821 C 0 0 0 0 0 0 -3.6811 -4.7219 -0.1053 C 0 0 0 0 0 0 -4.2551 -5.2607 -1.2727 C 0 0 0 0 0 0 -3.4601 -5.4689 -2.4160 C 0 0 0 0 0 0 -2.0914 -5.1370 -2.3939 C 0 0 0 0 0 0 1.4546 7.7088 2.3528 H 0 0 0 0 0 0 1.1574 8.0520 0.6458 H 0 0 0 0 0 0 0.0512 8.6553 1.8735 H 0 0 0 0 0 0 -0.9447 6.6615 0.7359 H 0 0 0 0 0 0 -0.6489 6.3197 2.4359 H 0 0 0 0 0 0 4.2376 2.3231 -0.1823 H 0 0 0 0 0 0 3.7741 -1.3346 -0.8275 H 0 0 0 0 0 0 4.4642 -0.1005 0.0471 H 0 0 0 0 0 0 -0.6974 -2.2698 -0.7544 H 0 0 0 0 0 0 0.4167 -4.4238 -2.1750 H 0 0 0 0 0 0 0.4684 -4.8630 -0.4781 H 0 0 0 0 0 0 -1.8802 -3.9858 0.8223 H 0 0 0 0 0 0 -4.2918 -4.5702 0.7734 H 0 0 0 0 0 0 -5.3043 -5.5197 -1.2900 H 0 0 0 0 0 0 -3.9013 -5.8870 -3.3099 H 0 0 0 0 0 0 -1.4927 -5.3038 -3.2781 H 0 0 0 0 0 0 2.5094 3.5210 0.4072 N 0 3 0 0 0 0 2.8953 4.4522 0.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 41 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01409208 > 75.7186 > 0.00012886 > 1 > ZINC01409208-775 $$$$ ZINC01410157 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.6796 6.7231 0.3483 C 0 0 0 0 0 0 -1.7220 5.7144 -0.2506 C 0 0 0 0 0 0 -0.7660 6.0999 -1.1241 C 0 0 0 0 0 0 0.1635 5.1235 -1.7077 C 0 0 0 0 0 0 1.0287 5.4733 -2.5116 O 0 0 0 0 0 0 -0.0241 3.6396 -1.3209 C 0 0 2 0 0 0 -0.3549 3.1254 -2.2237 H 0 0 0 0 0 0 -1.1329 3.4606 -0.2711 C 0 0 0 0 0 0 -1.8813 4.3890 0.1695 N 0 0 0 0 0 0 -1.3292 1.7820 0.3356 S 0 0 0 0 0 0 0.1023 0.9687 -0.4399 C 0 0 0 0 0 0 1.3592 1.8473 -0.5436 C 0 0 0 0 0 0 1.2565 3.0708 -0.9014 N 0 0 0 0 0 0 2.7124 1.2388 -0.1919 C 0 0 0 0 0 0 3.6928 1.9351 0.0722 O 0 0 0 0 0 0 2.7521 -0.1070 -0.2097 N 0 0 0 0 0 0 3.8622 -0.8194 0.0984 N 0 0 0 0 0 0 3.7983 -2.1016 0.0313 C 0 0 0 0 0 0 4.9432 -2.9846 0.3432 C 0 0 0 0 0 0 4.7285 -4.3784 0.2379 C 0 0 0 0 0 0 5.7609 -5.2947 0.5164 C 0 0 0 0 0 0 7.0279 -4.8262 0.9058 C 0 0 0 0 0 0 7.2586 -3.4431 1.0151 C 0 0 0 0 0 0 6.2311 -2.5202 0.7381 C 0 0 0 0 0 0 6.5327 -1.1934 0.8657 O 0 0 0 0 0 0 -3.0852 7.3766 -0.4246 H 0 0 0 0 0 0 -3.5159 6.2280 0.8437 H 0 0 0 0 0 0 -2.1652 7.3394 1.0860 H 0 0 0 0 0 0 -0.6596 7.1330 -1.4189 H 0 0 0 0 0 0 -0.1802 0.6507 -1.4434 H 0 0 0 0 0 0 0.2823 0.0679 0.1442 H 0 0 0 0 0 0 1.9427 -0.6443 -0.4732 H 0 0 0 0 0 0 2.8651 -2.5814 -0.2676 H 0 0 0 0 0 0 3.7635 -4.7622 -0.0593 H 0 0 0 0 0 0 5.5818 -6.3571 0.4316 H 0 0 0 0 0 0 7.8245 -5.5239 1.1209 H 0 0 0 0 0 0 8.2327 -3.0833 1.3140 H 0 0 0 0 0 0 5.7933 -0.6310 0.6555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 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 25 1 0 0 0 25 38 1 0 0 0 M END > ZINC01410157 > 6_R_13_8_4_7 > 57.3835 > 0.000127299 > 1 > 6_R_13_8_4_7 > 6_R_13_8_4_7 > ZINC01410157-776 $$$$ ZINC01410159 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2470 0.2100 0.4268 C 0 0 0 0 0 0 -0.8364 1.2273 1.3813 C 0 0 0 0 0 0 -0.0380 2.0248 2.1243 C 0 0 0 0 0 0 -0.6068 3.0133 3.0501 C 0 0 0 0 0 0 0.1209 3.7472 3.7201 O 0 0 0 0 0 0 -2.1458 3.1365 3.1058 C 0 0 1 0 0 0 -2.3919 4.1139 2.6901 H 0 0 0 0 0 0 -2.8336 2.0859 2.2188 C 0 0 0 0 0 0 -2.2335 1.2687 1.4518 N 0 0 0 0 0 0 -4.6259 2.0693 2.3259 S 0 0 0 0 0 0 -4.8975 3.2413 3.6915 C 0 0 0 0 0 0 -3.8351 3.1889 4.8010 C 0 0 0 0 0 0 -2.5967 3.0928 4.4966 N 0 0 0 0 0 0 -4.2892 3.2307 6.2561 C 0 0 0 0 0 0 -3.5606 2.8645 7.1784 O 0 0 0 0 0 0 -5.5321 3.7111 6.4497 N 0 0 0 0 0 0 -6.1097 3.7999 7.6717 N 0 0 0 0 0 0 -7.2949 4.2922 7.7483 C 0 0 0 0 0 0 -8.0270 4.4397 9.0250 C 0 0 0 0 0 0 -9.3291 4.9877 8.9606 C 0 0 0 0 0 0 -10.1004 5.1643 10.1255 C 0 0 0 0 0 0 -9.5765 4.7933 11.3762 C 0 0 0 0 0 0 -8.2831 4.2472 11.4581 C 0 0 0 0 0 0 -7.5051 4.0675 10.2976 C 0 0 0 0 0 0 -6.2582 3.5321 10.4585 O 0 0 0 0 0 0 0.1777 -0.6263 0.9825 H 0 0 0 0 0 0 0.5419 0.6592 -0.1771 H 0 0 0 0 0 0 -1.0068 -0.1831 -0.2499 H 0 0 0 0 0 0 1.0377 1.9600 2.0576 H 0 0 0 0 0 0 -4.9204 4.2516 3.2830 H 0 0 0 0 0 0 -5.8944 3.0256 4.0719 H 0 0 0 0 0 0 -6.0841 4.0431 5.6762 H 0 0 0 0 0 0 -7.8026 4.6227 6.8408 H 0 0 0 0 0 0 -9.7531 5.2801 8.0110 H 0 0 0 0 0 0 -11.0942 5.5843 10.0605 H 0 0 0 0 0 0 -10.1631 4.9262 12.2739 H 0 0 0 0 0 0 -7.8804 3.9625 12.4197 H 0 0 0 0 0 0 -5.7898 3.4476 9.6335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 13 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 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 25 1 0 0 0 25 38 1 0 0 0 M END > ZINC01410159 > 6_S_13_8_4_7 > 57.3835 > 6.78778e-05 > 1 > 6_S_13_8_4_7 > 6_S_13_8_4_7 > ZINC01410159-777 $$$$ ZINC01414222 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0388 -6.5228 -0.0004 C 0 0 0 0 0 0 -0.6641 -5.1267 0.0449 C 0 0 0 0 0 0 0.3672 -4.1577 0.0045 O 0 0 0 0 0 0 0.0549 -2.8444 0.0340 C 0 0 0 0 0 0 -1.1138 -2.4513 0.0952 O 0 0 0 0 0 0 1.2468 -1.9846 -0.0150 C 0 0 0 0 0 0 1.2605 -0.5999 -0.0038 C 0 0 0 0 0 0 0.2151 0.2532 0.0553 N 0 0 0 0 0 0 0.4678 1.5567 0.0568 N 0 0 0 0 0 0 1.7460 2.0189 0.0015 C 0 0 0 0 0 0 2.9037 1.1703 -0.0673 C 0 0 0 0 0 0 2.6013 -0.1914 -0.0648 N 0 0 0 0 0 0 3.3634 -1.3255 -0.1038 C 0 0 0 0 0 0 2.5824 -2.4115 -0.0801 N 0 0 0 0 0 0 4.1928 1.5304 -0.1300 N 0 0 0 0 0 0 1.8778 3.5267 -0.0062 C 0 0 0 0 0 0 2.9234 4.0729 -0.3680 O 0 0 0 0 0 0 0.7848 4.1981 0.4134 N 0 0 0 0 0 0 0.5577 5.5957 0.5315 C 0 0 0 0 0 0 1.5923 6.5612 0.5849 C 0 0 0 0 0 0 1.2804 7.9276 0.7193 C 0 0 0 0 0 0 -0.0608 8.3433 0.8096 C 0 0 0 0 0 0 -1.0969 7.3896 0.7712 C 0 0 0 0 0 0 -0.7844 6.0216 0.6344 C 0 0 0 0 0 0 -2.5423 7.8331 0.8698 C 0 0 0 0 0 0 0.5413 -6.6602 -0.9130 H 0 0 0 0 0 0 0.6277 -6.6785 0.8481 H 0 0 0 0 0 0 -0.8081 -7.2941 0.0294 H 0 0 0 0 0 0 -1.2511 -5.0051 0.9564 H 0 0 0 0 0 0 -1.3374 -4.9867 -0.8020 H 0 0 0 0 0 0 4.4430 -1.3524 -0.1472 H 0 0 0 0 0 0 4.8381 0.8528 -0.4972 H 0 0 0 0 0 0 4.3696 2.4990 -0.3705 H 0 0 0 0 0 0 -0.0082 3.6000 0.6042 H 0 0 0 0 0 0 2.6339 6.2835 0.5325 H 0 0 0 0 0 0 2.0745 8.6591 0.7556 H 0 0 0 0 0 0 -0.2885 9.3951 0.9110 H 0 0 0 0 0 0 -1.5878 5.2993 0.6028 H 0 0 0 0 0 0 -2.9589 7.9830 -0.1265 H 0 0 0 0 0 0 -3.1453 7.0851 1.3856 H 0 0 0 0 0 0 -2.6275 8.7699 1.4215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01414222 > 63.8592 > 9.46953e-05 > 1 > ZINC01414222-778 $$$$ ZINC01414222 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1675 -6.6313 -0.0945 C 0 0 0 0 0 0 -0.5475 -5.2791 -0.1607 C 0 0 0 0 0 0 0.4133 -4.2356 -0.0785 O 0 0 0 0 0 0 -0.0035 -2.9549 -0.1176 C 0 0 0 0 0 0 -1.1766 -2.6075 -0.2217 O 0 0 0 0 0 0 1.1370 -2.0144 -0.0195 C 0 0 0 0 0 0 1.1399 -0.6414 -0.0119 C 0 0 0 0 0 0 0.1265 0.2601 -0.0781 N 0 0 0 0 0 0 0.4036 1.5723 -0.0209 N 0 0 0 0 0 0 1.6818 2.0387 0.0943 C 0 0 0 0 0 0 2.7672 1.1080 0.1471 C 0 0 0 0 0 0 2.4521 -0.2501 0.0996 N 0 0 0 0 0 0 3.2527 -1.3189 0.1853 C 0 0 0 0 0 0 4.0721 1.4311 0.2452 N 0 0 0 0 0 0 1.8657 3.5459 0.1389 C 0 0 0 0 0 0 2.9937 4.0383 0.0820 O 0 0 0 0 0 0 0.7302 4.2610 0.2689 N 0 0 0 0 0 0 0.5407 5.6679 0.3514 C 0 0 0 0 0 0 1.5255 6.6225 -0.0031 C 0 0 0 0 0 0 1.2465 7.9990 0.0942 C 0 0 0 0 0 0 -0.0139 8.4375 0.5391 C 0 0 0 0 0 0 -1.0032 7.4973 0.8869 C 0 0 0 0 0 0 -0.7248 6.1188 0.7872 C 0 0 0 0 0 0 -2.3639 7.9689 1.3590 C 0 0 0 0 0 0 0.8712 -6.7498 -0.9188 H 0 0 0 0 0 0 0.7162 -6.7456 0.8407 H 0 0 0 0 0 0 -0.5515 -7.4491 -0.1559 H 0 0 0 0 0 0 -1.2627 -5.1927 0.6591 H 0 0 0 0 0 0 -1.1084 -5.1968 -1.0932 H 0 0 0 0 0 0 4.3246 -1.2951 0.3153 H 0 0 0 0 0 0 4.7220 1.0213 -0.4092 H 0 0 0 0 0 0 4.2297 2.4406 0.2982 H 0 0 0 0 0 0 -0.1085 3.7059 0.3467 H 0 0 0 0 0 0 2.5016 6.3341 -0.3615 H 0 0 0 0 0 0 2.0023 8.7222 -0.1769 H 0 0 0 0 0 0 -0.2171 9.4973 0.6080 H 0 0 0 0 0 0 -1.4953 5.4101 1.0541 H 0 0 0 0 0 0 -3.0437 8.0671 0.5123 H 0 0 0 0 0 0 -2.7981 7.2651 2.0696 H 0 0 0 0 0 0 -2.2908 8.9388 1.8523 H 0 0 0 0 0 0 2.4543 -2.4038 0.1053 N 0 3 0 0 0 0 2.7496 -3.3733 0.1439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 41 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01414222 > 87.5534 > 0.000122497 > 1 > ZINC01414222-779 $$$$ ZINC01414231 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.9069 5.1613 11.7361 C 0 0 0 0 0 0 -1.0245 5.0405 10.2150 C 0 0 0 0 0 0 -0.7447 3.7057 9.8350 O 0 0 0 0 0 0 -0.7868 3.3567 8.5314 C 0 0 0 0 0 0 -1.0650 4.1699 7.6452 O 0 0 0 0 0 0 -0.4697 1.9362 8.3220 C 0 0 0 0 0 0 -0.4326 1.2748 7.1059 C 0 0 0 0 0 0 -0.6693 1.7675 5.8708 N 0 0 0 0 0 0 -0.5726 0.9409 4.8364 N 0 0 0 0 0 0 -0.2422 -0.3664 5.0173 C 0 0 0 0 0 0 0.0179 -0.9584 6.3006 C 0 0 0 0 0 0 -0.0906 -0.0613 7.3633 N 0 0 0 0 0 0 0.0775 -0.1777 8.7148 C 0 0 0 0 0 0 -0.1467 0.9973 9.3141 N 0 0 0 0 0 0 0.3420 -2.2288 6.5768 N 0 0 0 0 0 0 -0.1868 -1.1895 3.7485 C 0 0 0 0 0 0 -0.2203 -2.4224 3.7853 O 0 0 0 0 0 0 -0.0901 -0.4723 2.6102 N 0 0 0 0 0 0 -0.0412 -0.8986 1.2550 C 0 0 0 0 0 0 0.3618 -2.2011 0.8709 C 0 0 0 0 0 0 0.4110 -2.5609 -0.4888 C 0 0 0 0 0 0 0.0672 -1.6238 -1.4790 C 0 0 0 0 0 0 -0.3222 -0.3240 -1.1084 C 0 0 0 0 0 0 -0.3752 0.0458 0.2521 C 0 0 0 0 0 0 -0.7997 1.4598 0.6158 C 0 0 0 0 0 0 0.0971 4.9003 12.0708 H 0 0 0 0 0 0 -1.1169 6.1796 12.0623 H 0 0 0 0 0 0 -1.6111 4.4954 12.2351 H 0 0 0 0 0 0 -0.3237 5.7193 9.7269 H 0 0 0 0 0 0 -2.0294 5.3150 9.8908 H 0 0 0 0 0 0 0.3525 -1.0843 9.2352 H 0 0 0 0 0 0 0.1793 -2.8980 5.8333 H 0 0 0 0 0 0 0.1701 -2.5498 7.5138 H 0 0 0 0 0 0 -0.1497 0.5264 2.7548 H 0 0 0 0 0 0 0.6483 -2.9444 1.5991 H 0 0 0 0 0 0 0.7170 -3.5577 -0.7716 H 0 0 0 0 0 0 0.1058 -1.9005 -2.5229 H 0 0 0 0 0 0 -0.5799 0.3883 -1.8791 H 0 0 0 0 0 0 0.0113 1.9866 1.1195 H 0 0 0 0 0 0 -1.0686 2.0348 -0.2708 H 0 0 0 0 0 0 -1.6689 1.4432 1.2744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01414231 > 60.056 > 4.60223e-05 > 1 > ZINC01414231-780 $$$$ ZINC01414231 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.8353 5.0183 11.9490 C 0 0 0 0 0 0 -0.9625 5.0115 10.4233 C 0 0 0 0 0 0 -0.7294 3.6963 9.9388 O 0 0 0 0 0 0 -0.7920 3.4644 8.6130 C 0 0 0 0 0 0 -1.0415 4.3193 7.7676 O 0 0 0 0 0 0 -0.5216 2.0413 8.3021 C 0 0 0 0 0 0 -0.4792 1.4049 7.0862 C 0 0 0 0 0 0 -0.6555 1.8691 5.8222 N 0 0 0 0 0 0 -0.5295 1.0269 4.7845 N 0 0 0 0 0 0 -0.2350 -0.2953 4.9569 C 0 0 0 0 0 0 -0.0654 -0.8115 6.2802 C 0 0 0 0 0 0 -0.1873 0.0868 7.3406 N 0 0 0 0 0 0 -0.0247 -0.1107 8.6541 C 0 0 0 0 0 0 0.2083 -2.0944 6.5904 N 0 0 0 0 0 0 -0.1285 -1.1473 3.7045 C 0 0 0 0 0 0 -0.0750 -2.3756 3.7874 O 0 0 0 0 0 0 -0.0921 -0.4615 2.5451 N 0 0 0 0 0 0 -0.0113 -0.9363 1.2068 C 0 0 0 0 0 0 0.4929 -2.2177 0.8728 C 0 0 0 0 0 0 0.5699 -2.6269 -0.4714 C 0 0 0 0 0 0 0.1535 -1.7605 -1.4969 C 0 0 0 0 0 0 -0.3363 -0.4816 -1.1775 C 0 0 0 0 0 0 -0.4182 -0.0621 0.1673 C 0 0 0 0 0 0 -0.9525 1.3283 0.4706 C 0 0 0 0 0 0 0.1610 4.7095 12.2664 H 0 0 0 0 0 0 -1.0105 6.0196 12.3443 H 0 0 0 0 0 0 -1.5623 4.3505 12.4117 H 0 0 0 0 0 0 -0.2422 5.7038 9.9840 H 0 0 0 0 0 0 -1.9585 5.3463 10.1286 H 0 0 0 0 0 0 0.2447 -1.0454 9.1231 H 0 0 0 0 0 0 0.2895 -2.6961 5.7671 H 0 0 0 0 0 0 -0.3521 -2.5543 7.2924 H 0 0 0 0 0 0 -0.2091 0.5353 2.6402 H 0 0 0 0 0 0 0.8384 -2.9085 1.6267 H 0 0 0 0 0 0 0.9531 -3.6072 -0.7162 H 0 0 0 0 0 0 0.2136 -2.0755 -2.5293 H 0 0 0 0 0 0 -0.6487 0.1752 -1.9770 H 0 0 0 0 0 0 -0.1845 1.9397 0.9447 H 0 0 0 0 0 0 -1.2662 1.8391 -0.4406 H 0 0 0 0 0 0 -1.8186 1.2720 1.1306 H 0 0 0 0 0 0 -0.2354 1.0814 9.2503 N 0 3 0 0 0 0 -0.1828 1.2755 10.2444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 14 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 13 41 2 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC01414231 > 84.1326 > 7.74557e-05 > 1 > ZINC01414231-781 $$$$ ZINC01414232 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8183 -6.8116 0.0249 C 0 0 0 0 0 0 0.0420 -5.5017 -0.1288 C 0 0 0 0 0 0 0.9437 -4.4156 -0.0207 O 0 0 0 0 0 0 0.4846 -3.1500 -0.1245 C 0 0 0 0 0 0 -0.7097 -2.9010 -0.3134 O 0 0 0 0 0 0 1.5566 -2.1530 0.0125 C 0 0 0 0 0 0 1.4103 -0.7772 -0.0496 C 0 0 0 0 0 0 0.2839 -0.0570 -0.2417 N 0 0 0 0 0 0 0.3814 1.2670 -0.2624 N 0 0 0 0 0 0 1.5838 1.8801 -0.0931 C 0 0 0 0 0 0 2.8209 1.1778 0.1111 C 0 0 0 0 0 0 2.6809 -0.2100 0.1292 N 0 0 0 0 0 0 3.5593 -1.2430 0.3013 C 0 0 0 0 0 0 2.9180 -2.4150 0.2319 N 0 0 0 0 0 0 4.0470 1.6907 0.2808 N 0 0 0 0 0 0 1.5418 3.3918 -0.1573 C 0 0 0 0 0 0 2.5694 4.0508 -0.3363 O 0 0 0 0 0 0 0.3175 3.9371 0.0020 N 0 0 0 0 0 0 -0.0853 5.2998 -0.0031 C 0 0 0 0 0 0 0.8011 6.3851 0.2046 C 0 0 0 0 0 0 0.3172 7.7079 0.2017 C 0 0 0 0 0 0 -1.0523 7.9604 -0.0007 C 0 0 0 0 0 0 -1.9405 6.8868 -0.1963 C 0 0 0 0 0 0 -1.4591 5.5634 -0.1936 C 0 0 0 0 0 0 1.5808 -6.9053 -0.7485 H 0 0 0 0 0 0 1.3152 -6.8582 0.9940 H 0 0 0 0 0 0 0.1514 -7.6698 -0.0535 H 0 0 0 0 0 0 -0.7251 -5.4245 0.6430 H 0 0 0 0 0 0 -0.4600 -5.4714 -1.0969 H 0 0 0 0 0 0 4.6218 -1.1390 0.4703 H 0 0 0 0 0 0 4.8256 1.0857 0.0854 H 0 0 0 0 0 0 4.1576 2.6656 0.0270 H 0 0 0 0 0 0 -0.4243 3.2522 0.0654 H 0 0 0 0 0 0 1.8558 6.2338 0.3769 H 0 0 0 0 0 0 0.9998 8.5306 0.3583 H 0 0 0 0 0 0 -1.4213 8.9763 -0.0023 H 0 0 0 0 0 0 -2.9931 7.0784 -0.3483 H 0 0 0 0 0 0 -2.1591 4.7542 -0.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 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 1 0 0 0 18 33 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 M END > ZINC01414232 > 64.4769 > 0.000131328 > 1 > ZINC01414232-782 $$$$ ZINC01414232 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.0361 -6.8824 0.0572 C 0 0 0 0 0 0 0.1699 -5.6296 -0.0983 C 0 0 0 0 0 0 0.9956 -4.4758 -0.0222 O 0 0 0 0 0 0 0.4324 -3.2570 -0.1353 C 0 0 0 0 0 0 -0.7674 -3.0573 -0.3040 O 0 0 0 0 0 0 1.4477 -2.1830 -0.0310 C 0 0 0 0 0 0 1.2875 -0.8204 -0.0830 C 0 0 0 0 0 0 0.1785 -0.0507 -0.2305 N 0 0 0 0 0 0 0.2948 1.2865 -0.2189 N 0 0 0 0 0 0 1.5019 1.9072 -0.0707 C 0 0 0 0 0 0 2.6867 1.1171 0.0660 C 0 0 0 0 0 0 2.5376 -0.2700 0.0651 N 0 0 0 0 0 0 3.4544 -1.2308 0.2299 C 0 0 0 0 0 0 3.9379 1.5998 0.2015 N 0 0 0 0 0 0 1.5031 3.4260 -0.0834 C 0 0 0 0 0 0 2.5643 4.0488 -0.1493 O 0 0 0 0 0 0 0.2872 4.0040 -0.0138 N 0 0 0 0 0 0 -0.0656 5.3812 -0.0063 C 0 0 0 0 0 0 0.8378 6.4263 0.3086 C 0 0 0 0 0 0 0.4021 7.7656 0.3101 C 0 0 0 0 0 0 -0.9362 8.0753 0.0057 C 0 0 0 0 0 0 -1.8421 7.0423 -0.2969 C 0 0 0 0 0 0 -1.4093 5.7023 -0.2990 C 0 0 0 0 0 0 1.7865 -6.9474 -0.7310 H 0 0 0 0 0 0 1.5501 -6.8936 1.0186 H 0 0 0 0 0 0 0.4225 -7.7825 0.0020 H 0 0 0 0 0 0 -0.5880 -5.5981 0.6864 H 0 0 0 0 0 0 -0.3527 -5.6516 -1.0561 H 0 0 0 0 0 0 4.5089 -1.0739 0.4025 H 0 0 0 0 0 0 4.6665 1.2345 -0.3935 H 0 0 0 0 0 0 3.9744 2.6222 0.2023 H 0 0 0 0 0 0 -0.4865 3.3563 -0.0232 H 0 0 0 0 0 0 1.8694 6.2338 0.5614 H 0 0 0 0 0 0 1.0971 8.5581 0.5487 H 0 0 0 0 0 0 -1.2679 9.1043 0.0078 H 0 0 0 0 0 0 -2.8709 7.2800 -0.5273 H 0 0 0 0 0 0 -2.1249 4.9279 -0.5345 H 0 0 0 0 0 0 2.7947 -2.4061 0.1646 N 0 3 0 0 0 0 3.2006 -3.3310 0.2574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 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 14 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 38 2 0 0 0 14 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 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 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC01414232 > 88.289 > 0.000121023 > 1 > ZINC01414232-783 $$$$ ZINC01414899 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.0516 2.3678 0.9672 C 0 0 0 0 0 0 -1.5150 1.0942 1.2933 O 0 0 0 0 0 0 -0.6537 1.0055 2.3642 C 0 0 0 0 0 0 -0.2830 2.0984 3.1844 C 0 0 0 0 0 0 0.6058 1.9123 4.2611 C 0 0 0 0 0 0 1.1493 0.6410 4.5373 C 0 0 0 0 0 0 0.7691 -0.4517 3.7257 C 0 0 0 0 0 0 -0.1201 -0.2652 2.6504 C 0 0 0 0 0 0 1.9844 0.5226 5.5915 N 0 0 0 0 0 0 2.8620 -0.5131 5.8892 C 0 0 0 0 0 0 3.4587 -0.8364 7.0265 C 0 0 0 0 0 0 4.2787 -1.9111 6.8073 N 0 0 0 0 0 0 4.1465 -2.2819 5.4720 C 0 0 0 0 0 0 4.6694 -3.2384 4.9015 O 0 0 0 0 0 0 3.2778 -1.3727 4.9101 O 0 0 0 0 0 0 5.0137 -2.6351 7.7483 N 0 0 0 0 0 0 6.3136 -2.3327 7.9216 C 0 0 0 0 0 0 6.7373 -1.0096 8.1679 C 0 0 0 0 0 0 8.1029 -0.7192 8.3526 C 0 0 0 0 0 0 9.0693 -1.7535 8.2964 C 0 0 0 0 0 0 8.6373 -3.0722 8.0553 C 0 0 0 0 0 0 7.2723 -3.3636 7.8713 C 0 0 0 0 0 0 10.4227 -1.5619 8.4649 O 0 0 0 0 0 0 10.8890 -0.2398 8.6906 C 0 0 0 0 0 0 3.3746 -0.3199 8.2593 O 0 0 0 0 0 0 -1.2643 3.0798 0.7161 H 0 0 0 0 0 0 -2.6547 2.7671 1.7837 H 0 0 0 0 0 0 -2.6993 2.2725 0.0958 H 0 0 0 0 0 0 -0.6668 3.0912 3.0087 H 0 0 0 0 0 0 0.8718 2.7652 4.8674 H 0 0 0 0 0 0 1.1357 -1.4484 3.9160 H 0 0 0 0 0 0 -0.3994 -1.1098 2.0379 H 0 0 0 0 0 0 1.9977 1.3177 6.2105 H 0 0 0 0 0 0 4.8628 -3.6266 7.6345 H 0 0 0 0 0 0 6.0168 -0.2080 8.2227 H 0 0 0 0 0 0 8.3809 0.3062 8.5382 H 0 0 0 0 0 0 9.3646 -3.8692 8.0088 H 0 0 0 0 0 0 6.9752 -4.3845 7.6816 H 0 0 0 0 0 0 11.9740 -0.2538 8.7930 H 0 0 0 0 0 0 10.6454 0.4170 7.8544 H 0 0 0 0 0 0 10.4766 0.1765 9.6106 H 0 0 0 0 0 0 2.7010 0.3390 8.2386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 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 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01414899 > 17.4282 > 6.63334e-05 > 1 > ZINC01414899-784 $$$$ ZINC01419240 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.7024 -6.8030 -0.1494 C 0 0 0 0 0 0 2.4635 -5.4967 0.0928 C 0 0 0 0 0 0 1.5694 -4.4046 -0.0394 O 0 0 0 0 0 0 2.0280 -3.1527 0.1338 C 0 0 0 0 0 0 3.1968 -2.8785 0.4046 O 0 0 0 0 0 0 0.9603 -2.1497 -0.0412 C 0 0 0 0 0 0 -0.4200 -2.3587 -0.3601 C 0 0 0 0 0 0 -1.1336 -1.2196 -0.4472 N 0 0 0 0 0 0 -0.2387 -0.2150 -0.1898 N 0 0 0 0 0 0 1.0118 -0.7424 0.0578 C 0 0 0 0 0 0 2.0820 0.0291 0.3463 N 0 0 0 0 0 0 1.9025 1.3485 0.3963 N 0 0 0 0 0 0 0.6838 1.9136 0.1574 C 0 0 0 0 0 0 -0.4914 1.1543 -0.1617 C 0 0 0 0 0 0 -1.7378 1.5882 -0.4276 N 0 0 0 0 0 0 0.6420 3.4241 0.2684 C 0 0 0 0 0 0 -0.4107 4.0222 0.5015 O 0 0 0 0 0 0 1.8300 4.0297 0.0763 N 0 0 0 0 0 0 2.1702 5.4090 0.1013 C 0 0 0 0 0 0 1.2262 6.4555 -0.0344 C 0 0 0 0 0 0 1.6470 7.7992 -0.0170 C 0 0 0 0 0 0 3.0121 8.1149 0.1299 C 0 0 0 0 0 0 3.9568 7.0771 0.2523 C 0 0 0 0 0 0 3.5373 5.7332 0.2349 C 0 0 0 0 0 0 3.4614 9.5613 0.1462 C 0 0 0 0 0 0 0.8931 -6.9246 0.5709 H 0 0 0 0 0 0 1.2694 -6.8248 -1.1497 H 0 0 0 0 0 0 2.3669 -7.6618 -0.0539 H 0 0 0 0 0 0 3.2789 -5.3970 -0.6253 H 0 0 0 0 0 0 2.9035 -5.4966 1.0913 H 0 0 0 0 0 0 -0.9281 -3.2971 -0.5305 H 0 0 0 0 0 0 -2.4667 0.8873 -0.4704 H 0 0 0 0 0 0 -2.0060 2.5293 -0.1640 H 0 0 0 0 0 0 2.5933 3.3783 -0.0329 H 0 0 0 0 0 0 0.1729 6.2560 -0.1613 H 0 0 0 0 0 0 0.9132 8.5856 -0.1203 H 0 0 0 0 0 0 5.0071 7.3067 0.3595 H 0 0 0 0 0 0 4.2795 4.9541 0.3311 H 0 0 0 0 0 0 3.6724 9.9011 -0.8680 H 0 0 0 0 0 0 2.6891 10.2038 0.5703 H 0 0 0 0 0 0 4.3646 9.6828 0.7449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 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 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01419240 > 52.8972 > 8.81505e-05 > 1 > ZINC01419240-785 $$$$ ZINC01420979 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4734 4.9611 -4.8381 C 0 0 0 0 0 0 -0.9518 5.4269 -3.5876 O 0 0 0 0 0 0 -0.1448 5.3547 -2.5070 C 0 0 0 0 0 0 1.0133 4.9356 -2.5668 O 0 0 0 0 0 0 -0.7772 5.8409 -1.2406 C 0 0 0 0 0 0 -1.7795 6.7680 -1.1914 C 0 0 0 0 0 0 -2.3000 7.2274 -0.0038 O 0 0 0 0 0 0 -1.8036 6.7700 1.1911 C 0 0 0 0 0 0 -2.3909 7.2926 2.4337 C 0 0 0 0 0 0 -3.2795 8.1432 2.4409 O 0 0 0 0 0 0 -1.8535 6.7380 3.6800 C 0 0 0 0 0 0 -0.8703 5.8178 3.6316 C 0 0 0 0 0 0 -0.3341 5.3619 2.4478 O 0 0 0 0 0 0 -0.8232 5.8509 1.2578 C 0 0 0 0 0 0 -0.1723 5.2431 0.0353 C 0 0 1 0 0 0 0.8695 5.5658 0.0626 H 0 0 0 0 0 0 -0.2008 3.7178 0.0992 C 0 0 0 0 0 0 1.0036 2.9838 0.1558 C 0 0 0 0 0 0 0.9742 1.5778 0.2279 C 0 0 0 0 0 0 -0.2587 0.8979 0.2448 C 0 0 0 0 0 0 -1.4631 1.6248 0.1861 C 0 0 0 0 0 0 -1.4347 3.0306 0.1125 C 0 0 0 0 0 0 -0.2586 5.1481 4.8429 C 0 0 0 0 0 0 -0.0480 3.7776 4.5831 O 0 0 0 0 0 0 -2.3910 7.4005 -2.2566 N 0 0 0 0 0 0 0.4066 5.5242 -5.1516 H 0 0 0 0 0 0 -0.2079 3.9044 -4.7822 H 0 0 0 0 0 0 -1.2437 5.0790 -5.5999 H 0 0 0 0 0 0 -2.2727 7.0752 4.6157 H 0 0 0 0 0 0 1.9557 3.4947 0.1359 H 0 0 0 0 0 0 1.8989 1.0206 0.2682 H 0 0 0 0 0 0 -0.2802 -0.1808 0.3010 H 0 0 0 0 0 0 -2.4092 1.1034 0.1986 H 0 0 0 0 0 0 -2.3643 3.5801 0.0690 H 0 0 0 0 0 0 0.6956 5.6252 5.0702 H 0 0 0 0 0 0 -0.9008 5.2598 5.7178 H 0 0 0 0 0 0 0.2175 3.6851 3.6770 H 0 0 0 0 0 0 -3.2094 7.9751 -2.1099 H 0 0 0 0 0 0 -2.2628 7.0462 -3.1963 H 0 0 0 0 0 0 1 2 1 0 0 0 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 15 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 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 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 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01420979 > 15_S_14_5_17_16 > 20.4202 > 5.25735e-05 > 1 > 15_S_14_5_17_16 > 15_S_14_5_17_16 > ZINC01420979-786 $$$$ ZINC01422528 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -5.4967 -1.4821 0.5952 C 0 0 0 0 0 0 -4.0147 -1.2195 0.4386 C 0 0 0 0 0 0 -3.1267 -2.2834 0.1902 C 0 0 0 0 0 0 -1.7470 -2.0167 0.0513 C 0 0 0 0 0 0 -1.2793 -0.6835 0.1659 C 0 0 0 0 0 0 0.0267 -0.0609 0.0835 C 0 0 0 0 0 0 -0.0280 1.2882 0.2615 C 0 0 0 0 0 0 1.1691 2.1264 0.2254 C 0 0 0 0 0 0 1.1336 3.3458 0.4079 O 0 0 0 0 0 0 2.3106 1.4297 -0.0095 N 0 0 0 0 0 0 2.3500 0.0155 -0.2176 C 0 0 0 0 0 0 1.2553 -0.7013 -0.1540 N 0 0 0 0 0 0 3.6279 -0.7189 -0.4813 C 0 0 0 0 0 0 4.4903 -0.3186 -1.5267 C 0 0 0 0 0 0 5.6815 -1.0290 -1.7745 C 0 0 0 0 0 0 6.0126 -2.1472 -0.9849 C 0 0 0 0 0 0 5.1512 -2.5584 0.0507 C 0 0 0 0 0 0 3.9598 -1.8486 0.3000 C 0 0 0 0 0 0 3.5062 2.1584 0.0182 N 0 0 0 0 0 0 -1.6163 1.9278 0.5449 S 0 0 0 0 0 0 -2.2956 0.3004 0.4209 C 0 0 0 0 0 0 -3.6347 0.0689 0.5600 N 0 0 0 0 0 0 -0.7645 -3.1417 -0.2214 C 0 0 0 0 0 0 -1.3906 -4.4160 -0.2928 O 0 0 0 0 0 0 -0.4684 -5.4589 -0.5573 C 0 0 0 0 0 0 -5.7312 -1.6899 1.6390 H 0 0 0 0 0 0 -6.0823 -0.6187 0.2773 H 0 0 0 0 0 0 -5.8051 -2.3377 -0.0057 H 0 0 0 0 0 0 -3.4957 -3.2961 0.1061 H 0 0 0 0 0 0 4.2399 0.5355 -2.1402 H 0 0 0 0 0 0 6.3403 -0.7168 -2.5723 H 0 0 0 0 0 0 6.9261 -2.6922 -1.1765 H 0 0 0 0 0 0 5.4032 -3.4199 0.6525 H 0 0 0 0 0 0 3.2997 -2.1725 1.0925 H 0 0 0 0 0 0 3.2522 3.1476 0.0173 H 0 0 0 0 0 0 3.9865 1.9675 0.8950 H 0 0 0 0 0 0 -0.2504 -2.9306 -1.1606 H 0 0 0 0 0 0 -0.0140 -3.1459 0.5708 H 0 0 0 0 0 0 -0.9960 -6.4117 -0.6015 H 0 0 0 0 0 0 0.0344 -5.3090 -1.5137 H 0 0 0 0 0 0 0.2857 -5.5285 0.2278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 21 2 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 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 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01422528 > 35.9373 > 0.00014972 > 1 > ZINC01422528-787 $$$$ ZINC01426143 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.0707 8.4769 5.1052 C 0 0 0 0 0 0 0.0074 9.7569 4.2883 C 0 0 0 0 0 0 0.1948 10.9943 4.9403 C 0 0 0 0 0 0 0.1442 12.1977 4.2138 C 0 0 0 0 0 0 -0.0989 12.1699 2.8293 C 0 0 0 0 0 0 -0.2879 10.9407 2.1707 C 0 0 0 0 0 0 -0.2279 9.7222 2.8906 C 0 0 0 0 0 0 -0.4341 8.4548 2.2789 N 0 0 0 0 0 0 -0.3671 8.1024 0.9844 C 0 0 0 0 0 0 -0.0001 8.8358 0.0682 O 0 0 0 0 0 0 -0.6740 6.6552 0.7228 C 0 0 0 0 0 0 0.0246 5.9634 -0.2905 C 0 0 0 0 0 0 -0.2575 4.6094 -0.5568 C 0 0 0 0 0 0 -1.2533 3.9358 0.1786 C 0 0 0 0 0 0 -1.9636 4.6231 1.1838 C 0 0 0 0 0 0 -1.6811 5.9775 1.4504 C 0 0 0 0 0 0 -1.5452 2.4768 -0.1069 C 0 0 0 0 0 0 -0.4616 1.6209 0.3585 N 0 0 2 0 0 0 -0.6356 -0.0720 0.4402 S 0 0 0 0 0 0 0.3119 -0.5483 1.4532 O 0 0 0 0 0 0 -2.0692 -0.3725 0.5307 O 0 0 0 0 0 0 -0.0355 -0.6072 -1.1874 C 0 0 0 0 0 0 0.8382 7.8097 4.7116 H 0 0 0 0 0 0 0.3145 8.6827 6.1478 H 0 0 0 0 0 0 -0.8896 7.9612 5.0831 H 0 0 0 0 0 0 0.3799 11.0295 6.0042 H 0 0 0 0 0 0 0.2893 13.1421 4.7184 H 0 0 0 0 0 0 -0.1434 13.0921 2.2685 H 0 0 0 0 0 0 -0.4852 10.9597 1.1093 H 0 0 0 0 0 0 -0.6152 7.6906 2.9065 H 0 0 0 0 0 0 0.7835 6.4768 -0.8654 H 0 0 0 0 0 0 0.2909 4.0898 -1.3297 H 0 0 0 0 0 0 -2.7323 4.1161 1.7500 H 0 0 0 0 0 0 -2.2553 6.4917 2.2078 H 0 0 0 0 0 0 -1.6949 2.3246 -1.1763 H 0 0 0 0 0 0 -2.4736 2.1821 0.3855 H 0 0 0 0 0 0 0.2018 2.0209 1.0203 H 0 0 0 0 0 0 0.9950 -0.2830 -1.3120 H 0 0 0 0 0 0 -0.0854 -1.6938 -1.2240 H 0 0 0 0 0 0 -0.6702 -0.1842 -1.9620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01426143 > -57.2219 > 4.70771e-05 > 1 > 18_R_19_17_37 > 18_R_19_17_37 > ZINC01426143-788 $$$$ ZINC01427076 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 6.1058 -1.2730 -0.0365 C 0 0 0 0 0 0 5.0136 -0.2630 -0.3919 C 0 0 0 0 0 0 3.7553 -0.8319 -0.0602 O 0 0 0 0 0 0 2.6173 -0.0926 -0.2961 C 0 0 0 0 0 0 2.6104 1.2088 -0.8529 C 0 0 0 0 0 0 1.3971 1.8919 -1.0658 C 0 0 0 0 0 0 0.1568 1.2959 -0.7247 C 0 0 0 0 0 0 0.1762 -0.0048 -0.1629 C 0 0 0 0 0 0 1.3897 -0.6879 0.0433 C 0 0 0 0 0 0 -1.3472 -0.8477 0.2869 S 0 0 0 0 0 0 -1.0616 -2.2388 0.6696 O 0 0 0 0 0 0 -2.1723 0.0251 1.1333 O 0 0 0 0 0 0 -2.2020 -0.9516 -1.1987 N 0 0 0 0 0 0 -1.7031 -1.3837 -2.3694 C 0 0 0 0 0 0 -1.2857 -2.7198 -2.5295 C 0 0 0 0 0 0 -0.7672 -3.1499 -3.7683 C 0 0 0 0 0 0 -0.6559 -2.2511 -4.8517 C 0 0 0 0 0 0 -1.0526 -0.9004 -4.7123 C 0 0 0 0 0 0 -1.5731 -0.4964 -3.4535 C 0 0 0 0 0 0 -1.8347 0.8500 -3.6234 N 0 0 0 0 0 0 -2.1551 1.4729 -2.8948 H 0 0 0 0 0 0 -1.5397 1.3183 -4.8633 N 0 0 0 0 0 0 -1.0843 0.2806 -5.5266 C 0 0 0 0 0 0 -1.0605 1.9126 -0.9442 O 0 0 0 0 0 0 -1.0717 3.2958 -1.2691 C 0 0 0 0 0 0 -2.5268 3.7664 -1.2929 C 0 0 0 0 0 0 7.0944 -0.8803 -0.2739 H 0 0 0 0 0 0 6.0853 -1.5109 1.0272 H 0 0 0 0 0 0 5.9718 -2.2028 -0.5897 H 0 0 0 0 0 0 5.0592 -0.0335 -1.4577 H 0 0 0 0 0 0 5.1732 0.6612 0.1658 H 0 0 0 0 0 0 3.5264 1.7065 -1.1326 H 0 0 0 0 0 0 1.4487 2.8754 -1.5065 H 0 0 0 0 0 0 1.3758 -1.6812 0.4672 H 0 0 0 0 0 0 -2.8422 -0.1773 -1.2596 H 0 0 0 0 0 0 -1.3687 -3.4180 -1.7070 H 0 0 0 0 0 0 -0.4550 -4.1784 -3.8843 H 0 0 0 0 0 0 -0.2568 -2.5932 -5.7955 H 0 0 0 0 0 0 -0.7759 0.3991 -6.5556 H 0 0 0 0 0 0 -0.5123 3.8688 -0.5276 H 0 0 0 0 0 0 -0.6181 3.4626 -2.2474 H 0 0 0 0 0 0 -2.5871 4.8313 -1.5185 H 0 0 0 0 0 0 -3.1058 3.2341 -2.0472 H 0 0 0 0 0 0 -3.0042 3.6033 -0.3259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC01427076 > 6.85964 > 6.58616e-05 > 1 > ZINC01427076-789 $$$$ ZINC01427091 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.7889 0.1722 -3.4513 C 0 0 0 0 0 0 0.6871 0.5290 -2.4529 C 0 0 0 0 0 0 0.9122 1.8547 -1.9964 O 0 0 0 0 0 0 -0.0889 2.4690 -1.2764 C 0 0 0 0 0 0 -1.1740 1.7695 -0.6891 C 0 0 0 0 0 0 -2.1814 2.4672 0.0050 C 0 0 0 0 0 0 -2.1108 3.8679 0.1101 C 0 0 0 0 0 0 -1.0224 4.5724 -0.4353 C 0 0 0 0 0 0 -0.0116 3.8733 -1.1280 C 0 0 0 0 0 0 1.1491 4.6326 -1.7403 C 0 0 0 0 0 0 -3.4420 4.7792 0.8905 S 0 0 0 0 0 0 -4.2644 3.8517 1.6791 O 0 0 0 0 0 0 -2.8961 6.0020 1.4937 O 0 0 0 0 0 0 -4.4044 5.2969 -0.4293 N 0 0 1 0 0 0 -5.1739 4.2891 -1.1650 C 0 0 0 0 0 0 -4.3665 3.6465 -2.2418 C 0 0 0 0 0 0 -3.4002 4.3372 -2.8700 N 0 0 0 0 0 0 -3.1749 5.2937 -2.6489 H 0 0 0 0 0 0 -2.7702 3.4603 -3.7331 C 0 0 0 0 0 0 -1.6899 3.5663 -4.6257 C 0 0 0 0 0 0 -1.3023 2.4293 -5.3631 C 0 0 0 0 0 0 -1.9959 1.2101 -5.2045 C 0 0 0 0 0 0 -3.0775 1.1151 -4.3016 C 0 0 0 0 0 0 -3.4806 2.2373 -3.5496 C 0 0 0 0 0 0 -4.4868 2.3741 -2.6067 N 0 0 0 0 0 0 2.7727 0.2370 -2.9865 H 0 0 0 0 0 0 1.6601 -0.8420 -3.8288 H 0 0 0 0 0 0 1.7735 0.8524 -4.3031 H 0 0 0 0 0 0 0.7075 -0.1673 -1.6135 H 0 0 0 0 0 0 -0.2855 0.4476 -2.9410 H 0 0 0 0 0 0 -1.2651 0.6975 -0.7711 H 0 0 0 0 0 0 -3.0245 1.9383 0.4248 H 0 0 0 0 0 0 -0.9870 5.6469 -0.3320 H 0 0 0 0 0 0 1.1570 4.4938 -2.8218 H 0 0 0 0 0 0 1.0900 5.7005 -1.5308 H 0 0 0 0 0 0 2.0930 4.2585 -1.3428 H 0 0 0 0 0 0 -4.9862 6.0756 -0.1306 H 0 0 0 0 0 0 -5.5543 3.5255 -0.4841 H 0 0 0 0 0 0 -6.0418 4.7627 -1.6240 H 0 0 0 0 0 0 -1.1593 4.4986 -4.7406 H 0 0 0 0 0 0 -0.4705 2.4899 -6.0522 H 0 0 0 0 0 0 -1.6947 0.3425 -5.7753 H 0 0 0 0 0 0 -3.6091 0.1857 -4.1729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 M END > ZINC01427091 > -55.4428 > 0.000115001 > 1 > 14_R_11_15_37 > 14_R_11_15_37 > ZINC01427091-790 $$$$ ZINC01427091 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.5257 -1.0727 1.1265 C 0 0 0 0 0 0 2.1197 -0.5823 0.7772 C 0 0 0 0 0 0 2.2010 0.7933 0.4322 O 0 0 0 0 0 0 1.0391 1.4713 0.1338 C 0 0 0 0 0 0 -0.2359 0.8547 0.0504 C 0 0 0 0 0 0 -1.3785 1.6161 -0.2654 C 0 0 0 0 0 0 -1.2524 2.9982 -0.4943 C 0 0 0 0 0 0 0.0045 3.6243 -0.4175 C 0 0 0 0 0 0 1.1489 2.8616 -0.1030 C 0 0 0 0 0 0 2.5044 3.5369 -0.0084 C 0 0 0 0 0 0 -2.6924 3.9659 -0.9429 S 0 0 0 0 0 0 -3.7581 3.0649 -1.4121 O 0 0 0 0 0 0 -2.9598 4.9686 0.0916 O 0 0 0 0 0 0 -2.1722 4.8429 -2.3194 N 0 0 1 0 0 0 -2.1194 4.1649 -3.6125 C 0 0 0 0 0 0 -3.4247 4.2634 -4.3371 C 0 0 0 0 0 0 -3.6479 4.7984 -5.5708 N 0 0 0 0 0 0 -2.9258 5.1850 -6.1664 H 0 0 0 0 0 0 -5.0089 4.7259 -5.8693 C 0 0 0 0 0 0 -5.7305 5.1253 -6.9905 C 0 0 0 0 0 0 -7.1249 4.9022 -6.9568 C 0 0 0 0 0 0 -7.7491 4.3055 -5.8405 C 0 0 0 0 0 0 -7.0061 3.9049 -4.7087 C 0 0 0 0 0 0 -5.6343 4.1287 -4.7551 C 0 0 0 0 0 0 3.9363 -0.5133 1.9675 H 0 0 0 0 0 0 3.5157 -2.1279 1.3997 H 0 0 0 0 0 0 4.2036 -0.9515 0.2814 H 0 0 0 0 0 0 1.4592 -0.7234 1.6344 H 0 0 0 0 0 0 1.7269 -1.1626 -0.0590 H 0 0 0 0 0 0 -0.3629 -0.2029 0.2260 H 0 0 0 0 0 0 -2.3483 1.1442 -0.3257 H 0 0 0 0 0 0 0.0783 4.6877 -0.5924 H 0 0 0 0 0 0 3.1978 3.0948 -0.7246 H 0 0 0 0 0 0 2.4413 4.6065 -0.2085 H 0 0 0 0 0 0 2.9207 3.4029 0.9908 H 0 0 0 0 0 0 -2.6649 5.7356 -2.3399 H 0 0 0 0 0 0 -1.3296 4.6169 -4.2138 H 0 0 0 0 0 0 -1.8497 3.1158 -3.4735 H 0 0 0 0 0 0 -5.2710 5.5854 -7.8548 H 0 0 0 0 0 0 -7.7333 5.1952 -7.8046 H 0 0 0 0 0 0 -8.8221 4.1533 -5.8545 H 0 0 0 0 0 0 -7.4960 3.4498 -3.8579 H 0 0 0 0 0 0 -4.6243 3.8667 -3.8372 N 0 3 0 0 0 0 -4.7044 3.4486 -2.9049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 43 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC01427091 > -18.0711 > 4.40316e-05 > 1 > 14_R_11_15_36 > 14_R_11_15_36 > ZINC01427091-791 $$$$ ZINC01428351 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9945 -1.4816 -7.7356 C 0 0 0 0 0 0 -2.9007 -0.9615 -6.3005 C 0 0 0 0 0 0 -2.5815 -2.0566 -5.4552 O 0 0 0 0 0 0 -2.2965 -1.8167 -4.1265 C 0 0 0 0 0 0 -2.5507 -0.5649 -3.5051 C 0 0 0 0 0 0 -2.2697 -0.3681 -2.1399 C 0 0 0 0 0 0 -1.7323 -1.4213 -1.3829 C 0 0 0 0 0 0 -1.4796 -2.6695 -1.9766 C 0 0 0 0 0 0 -1.7592 -2.8783 -3.3463 C 0 0 0 0 0 0 -1.4366 -4.2158 -3.9503 C 0 0 0 0 0 0 -0.8373 -4.3410 -5.0111 O 0 0 0 0 0 0 -1.8411 -5.2744 -3.2573 N 0 0 0 0 0 0 -1.3579 -1.1587 0.3486 S 0 0 0 0 0 0 -0.8881 -2.4175 0.9464 O 0 0 0 0 0 0 -2.4453 -0.3789 0.9592 O 0 0 0 0 0 0 0.0175 -0.1018 0.3076 N 0 0 0 0 0 0 -0.0722 1.2452 0.8694 C 0 0 0 0 0 0 1.2447 1.9606 0.5037 C 0 0 0 0 0 0 1.9774 0.8755 -0.2279 C 0 0 0 0 0 0 1.2071 -0.2814 -0.2891 C 0 0 0 0 0 0 1.7073 -1.4415 -0.9104 C 0 0 0 0 0 0 2.9965 -1.3966 -1.4857 C 0 0 0 0 0 0 3.7691 -0.2123 -1.4298 C 0 0 0 0 0 0 3.2634 0.9414 -0.7919 C 0 0 0 0 0 0 -3.7671 -2.2457 -7.8233 H 0 0 0 0 0 0 -3.2350 -0.6770 -8.4301 H 0 0 0 0 0 0 -2.0494 -1.9263 -8.0487 H 0 0 0 0 0 0 -3.8542 -0.5199 -6.0076 H 0 0 0 0 0 0 -2.1298 -0.1916 -6.2392 H 0 0 0 0 0 0 -2.9696 0.2637 -4.0548 H 0 0 0 0 0 0 -2.4615 0.5831 -1.6653 H 0 0 0 0 0 0 -1.0503 -3.4578 -1.3755 H 0 0 0 0 0 0 -2.3644 -5.1551 -2.4067 H 0 0 0 0 0 0 -1.6489 -6.1840 -3.6436 H 0 0 0 0 0 0 -0.9367 1.7698 0.4608 H 0 0 0 0 0 0 -0.2034 1.1762 1.9501 H 0 0 0 0 0 0 1.0788 2.8194 -0.1472 H 0 0 0 0 0 0 1.7995 2.2771 1.3874 H 0 0 0 0 0 0 1.1318 -2.3536 -0.9412 H 0 0 0 0 0 0 3.3967 -2.2765 -1.9682 H 0 0 0 0 0 0 4.7548 -0.1934 -1.8725 H 0 0 0 0 0 0 3.8502 1.8467 -0.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01428351 > -6.45666 > 8.10987e-05 > 1 > ZINC01428351-792 $$$$ ZINC01430048 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.0147 -0.6615 -0.3033 C 0 0 0 0 0 0 4.8234 0.2794 -0.4901 C 0 0 0 0 0 0 3.6537 -0.3895 -0.0422 O 0 0 0 0 0 0 2.4459 0.2714 -0.1158 C 0 0 0 0 0 0 2.2974 1.5917 -0.6143 C 0 0 0 0 0 0 1.0280 2.2013 -0.6555 C 0 0 0 0 0 0 -0.0995 1.4956 -0.1986 C 0 0 0 0 0 0 0.0304 0.1856 0.2953 C 0 0 0 0 0 0 1.3013 -0.4261 0.3369 C 0 0 0 0 0 0 1.4405 -1.8392 0.8699 C 0 0 0 0 0 0 -1.7151 2.2700 -0.2194 S 0 0 0 0 0 0 -1.6518 3.5519 -0.9369 O 0 0 0 0 0 0 -2.7338 1.2594 -0.5371 O 0 0 0 0 0 0 -1.9949 2.6591 1.4376 N 0 0 0 0 0 0 -1.1784 3.2572 2.3207 C 0 0 0 0 0 0 -0.2288 4.2215 1.9152 C 0 0 0 0 0 0 0.6250 4.8350 2.8553 C 0 0 0 0 0 0 0.5462 4.5047 4.2268 C 0 0 0 0 0 0 1.2051 4.8867 5.4412 C 0 0 0 0 0 0 0.7182 4.2473 6.4784 N 0 0 0 0 0 0 -0.2579 3.4434 5.9852 N 0 0 0 0 0 0 -0.7857 2.8473 6.6070 H 0 0 0 0 0 0 -0.4242 3.5423 4.6149 C 0 0 0 0 0 0 -1.2819 2.9240 3.6870 C 0 0 0 0 0 0 6.9404 -0.1909 -0.6346 H 0 0 0 0 0 0 6.1336 -0.9360 0.7450 H 0 0 0 0 0 0 5.8801 -1.5788 -0.8767 H 0 0 0 0 0 0 4.7297 0.5475 -1.5437 H 0 0 0 0 0 0 4.9841 1.1929 0.0846 H 0 0 0 0 0 0 3.1417 2.1606 -0.9715 H 0 0 0 0 0 0 0.9130 3.2064 -1.0340 H 0 0 0 0 0 0 -0.8516 -0.3358 0.6374 H 0 0 0 0 0 0 1.8667 -2.4887 0.1046 H 0 0 0 0 0 0 2.1049 -1.8510 1.7343 H 0 0 0 0 0 0 0.4788 -2.2542 1.1719 H 0 0 0 0 0 0 -2.7859 2.1641 1.8120 H 0 0 0 0 0 0 -0.1560 4.5157 0.8778 H 0 0 0 0 0 0 1.3421 5.5718 2.5266 H 0 0 0 0 0 0 2.0058 5.5988 5.5808 H 0 0 0 0 0 0 -2.0006 2.1977 4.0322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC01430048 > -10.9304 > 9.23409e-05 > 1 > ZINC01430048-793 $$$$ ZINC01430048 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.9854 -0.7111 -0.3087 C 0 0 0 0 0 0 4.8006 0.2358 -0.5061 C 0 0 0 0 0 0 3.6323 -0.4054 -0.0162 O 0 0 0 0 0 0 2.4291 0.2630 -0.0967 C 0 0 0 0 0 0 2.2858 1.5692 -0.6323 C 0 0 0 0 0 0 1.0209 2.1878 -0.6783 C 0 0 0 0 0 0 -0.1074 1.5047 -0.1901 C 0 0 0 0 0 0 0.0172 0.2089 0.3412 C 0 0 0 0 0 0 1.2839 -0.4112 0.3888 C 0 0 0 0 0 0 1.4174 -1.8081 0.9642 C 0 0 0 0 0 0 -1.7169 2.2915 -0.2182 S 0 0 0 0 0 0 -1.6406 3.5705 -0.9395 O 0 0 0 0 0 0 -2.7423 1.2880 -0.5353 O 0 0 0 0 0 0 -1.9986 2.6902 1.4348 N 0 0 0 0 0 0 -1.1796 3.2919 2.3185 C 0 0 0 0 0 0 -0.2148 4.2472 1.9019 C 0 0 0 0 0 0 0.6427 4.8667 2.8382 C 0 0 0 0 0 0 0.5091 4.5147 4.1918 C 0 0 0 0 0 0 1.1862 4.9382 5.3246 C 0 0 0 0 0 0 0.5985 4.2313 6.3658 N 0 0 0 0 0 0 -0.4084 3.3917 5.9372 N 0 0 0 0 0 0 0.8537 4.3007 7.3422 H 0 0 0 0 0 0 -0.4334 3.5939 4.6067 C 0 0 0 0 0 0 -1.2964 2.9681 3.6919 C 0 0 0 0 0 0 6.9099 -0.2619 -0.6712 H 0 0 0 0 0 0 6.1197 -0.9526 0.7459 H 0 0 0 0 0 0 5.8313 -1.6453 -0.8491 H 0 0 0 0 0 0 4.6912 0.4701 -1.5661 H 0 0 0 0 0 0 4.9806 1.1659 0.0353 H 0 0 0 0 0 0 3.1308 2.1203 -1.0149 H 0 0 0 0 0 0 0.9097 3.1824 -1.0849 H 0 0 0 0 0 0 -0.8651 -0.2948 0.7082 H 0 0 0 0 0 0 1.8304 -2.4849 0.2156 H 0 0 0 0 0 0 2.0904 -1.7982 1.8221 H 0 0 0 0 0 0 0.4557 -2.2053 1.2892 H 0 0 0 0 0 0 -2.7765 2.1801 1.8198 H 0 0 0 0 0 0 -0.1310 4.5259 0.8616 H 0 0 0 0 0 0 1.3744 5.5943 2.5204 H 0 0 0 0 0 0 1.9899 5.6379 5.5015 H 0 0 0 0 0 0 -2.0209 2.2521 4.0489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 39 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 23 2 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC01430048 > 8.70131 > 7.15897e-05 > 1 > ZINC01430048-794 $$$$ ZINC01430703 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8337 0.4151 -1.3884 C 0 0 0 0 0 0 0.0470 0.2913 -0.1439 C 0 0 0 0 0 0 -0.7202 0.6863 0.9842 O 0 0 0 0 0 0 -0.1352 0.6601 2.2336 C 0 0 0 0 0 0 1.2021 0.2515 2.4495 C 0 0 0 0 0 0 1.7442 0.2461 3.7444 C 0 0 0 0 0 0 0.9623 0.6325 4.8482 C 0 0 0 0 0 0 -0.3886 1.0343 4.6607 C 0 0 0 0 0 0 -0.9236 1.0635 3.3416 C 0 0 0 0 0 0 -2.3545 1.5326 3.0991 C 0 0 0 0 0 0 -1.2542 1.4441 5.8499 C 0 0 0 0 0 0 1.7629 0.5796 6.4708 S 0 0 0 0 0 0 3.1776 0.2067 6.3214 O 0 0 0 0 0 0 1.3724 1.7529 7.2656 O 0 0 0 0 0 0 1.0154 -0.7581 7.2660 N 0 0 0 0 0 0 0.7408 -1.9846 6.7928 C 0 0 0 0 0 0 1.5446 -2.5927 5.8030 C 0 0 0 0 0 0 1.2370 -3.8784 5.3117 C 0 0 0 0 0 0 0.1214 -4.5923 5.8038 C 0 0 0 0 0 0 -0.4995 -5.8638 5.5743 C 0 0 0 0 0 0 -1.5538 -6.0329 6.3370 N 0 0 0 0 0 0 -1.6533 -4.8994 7.0771 N 0 0 0 0 0 0 -2.4000 -4.7977 7.7499 H 0 0 0 0 0 0 -0.6655 -3.9680 6.8086 C 0 0 0 0 0 0 -0.3689 -2.6864 7.3069 C 0 0 0 0 0 0 -1.1748 1.4417 -1.5234 H 0 0 0 0 0 0 -0.2874 0.1219 -2.2848 H 0 0 0 0 0 0 -1.7141 -0.2226 -1.3074 H 0 0 0 0 0 0 0.3831 -0.7409 -0.0346 H 0 0 0 0 0 0 0.9246 0.9306 -0.2515 H 0 0 0 0 0 0 1.8409 -0.0587 1.6374 H 0 0 0 0 0 0 2.7695 -0.0584 3.8935 H 0 0 0 0 0 0 -3.0613 0.7715 3.4294 H 0 0 0 0 0 0 -2.5555 2.4574 3.6396 H 0 0 0 0 0 0 -2.5599 1.7395 2.0494 H 0 0 0 0 0 0 -1.0743 2.4903 6.0994 H 0 0 0 0 0 0 -2.3188 1.3164 5.6626 H 0 0 0 0 0 0 -1.0414 0.8447 6.7321 H 0 0 0 0 0 0 0.5672 -0.4876 8.1241 H 0 0 0 0 0 0 2.4186 -2.0851 5.4201 H 0 0 0 0 0 0 1.8641 -4.3272 4.5566 H 0 0 0 0 0 0 -0.2080 -6.6440 4.8860 H 0 0 0 0 0 0 -0.9990 -2.2549 8.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01430703 > 0.394864 > 7.28465e-05 > 1 > ZINC01430703-795 $$$$ ZINC01430703 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8794 0.4379 -1.3544 C 0 0 0 0 0 0 0.0116 0.3115 -0.1177 C 0 0 0 0 0 0 -0.7551 0.6752 1.0212 O 0 0 0 0 0 0 -0.1588 0.6496 2.2653 C 0 0 0 0 0 0 1.1855 0.2572 2.4670 C 0 0 0 0 0 0 1.7390 0.2514 3.7571 C 0 0 0 0 0 0 0.9623 0.6223 4.8699 C 0 0 0 0 0 0 -0.3955 1.0071 4.6966 C 0 0 0 0 0 0 -0.9427 1.0357 3.3825 C 0 0 0 0 0 0 -2.3823 1.4855 3.1561 C 0 0 0 0 0 0 -1.2563 1.3993 5.8954 C 0 0 0 0 0 0 1.7784 0.5703 6.4847 S 0 0 0 0 0 0 3.1942 0.2082 6.3203 O 0 0 0 0 0 0 1.3857 1.7375 7.2869 O 0 0 0 0 0 0 1.0508 -0.7755 7.2811 N 0 0 0 0 0 0 0.7772 -2.0023 6.7990 C 0 0 0 0 0 0 1.5968 -2.6063 5.8092 C 0 0 0 0 0 0 1.2951 -3.8906 5.3042 C 0 0 0 0 0 0 0.1658 -4.5534 5.8136 C 0 0 0 0 0 0 -0.3807 -5.7944 5.5274 C 0 0 0 0 0 0 -1.4907 -5.8856 6.3572 N 0 0 0 0 0 0 -1.6606 -4.7653 7.1437 N 0 0 0 0 0 0 -2.1254 -6.6719 6.4069 H 0 0 0 0 0 0 -0.6306 -3.9770 6.7842 C 0 0 0 0 0 0 -0.3466 -2.7019 7.3008 C 0 0 0 0 0 0 -1.2400 1.4600 -1.4715 H 0 0 0 0 0 0 -0.3340 0.1683 -2.2587 H 0 0 0 0 0 0 -1.7477 -0.2167 -1.2774 H 0 0 0 0 0 0 0.3671 -0.7160 -0.0261 H 0 0 0 0 0 0 0.8768 0.9682 -0.2212 H 0 0 0 0 0 0 1.8210 -0.0402 1.6476 H 0 0 0 0 0 0 2.7693 -0.0409 3.8956 H 0 0 0 0 0 0 -3.0749 0.7128 3.4896 H 0 0 0 0 0 0 -2.5914 2.4046 3.7034 H 0 0 0 0 0 0 -2.6009 1.6946 2.1095 H 0 0 0 0 0 0 -1.0936 2.4483 6.1448 H 0 0 0 0 0 0 -2.3201 1.2518 5.7184 H 0 0 0 0 0 0 -1.0250 0.8031 6.7751 H 0 0 0 0 0 0 0.5686 -0.5044 8.1219 H 0 0 0 0 0 0 2.4731 -2.0959 5.4367 H 0 0 0 0 0 0 1.9195 -4.3494 4.5522 H 0 0 0 0 0 0 -0.1146 -6.5944 4.8520 H 0 0 0 0 0 0 -0.9901 -2.2790 8.0571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 42 1 0 0 0 20 21 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC01430703 > 19.924 > 8.65379e-05 > 1 > ZINC01430703-796 $$$$ ZINC01438427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.7886 5.4864 0.4508 C 0 0 0 0 0 0 6.8137 4.3211 0.6479 C 0 0 1 0 0 0 5.8110 4.6613 0.3844 H 0 0 0 0 0 0 7.2055 3.0975 -0.2005 C 0 0 0 0 0 0 6.3109 1.9529 -0.0011 N 0 0 0 0 0 0 4.8492 2.0906 0.0152 C 0 0 2 0 0 0 4.5442 2.6984 0.8682 H 0 0 0 0 0 0 4.4548 0.6607 0.2988 C 0 0 0 0 0 0 5.5386 -0.1229 0.3588 C 0 0 0 0 0 0 6.7170 0.6781 0.1537 C 0 0 0 0 0 0 7.8737 0.2629 0.1242 O 0 0 0 0 0 0 5.6151 -1.4463 0.5622 O 0 0 0 0 0 0 3.0392 0.2723 0.5187 C 0 0 0 0 0 0 2.1466 0.7378 -0.1898 O 0 0 0 0 0 0 2.7017 -0.6851 1.6173 C 0 0 0 0 0 0 1.5205 -1.4565 1.5157 C 0 0 0 0 0 0 1.1653 -2.3652 2.5317 C 0 0 0 0 0 0 1.9862 -2.5100 3.6654 C 0 0 0 0 0 0 3.1599 -1.7426 3.7836 C 0 0 0 0 0 0 3.5148 -0.8335 2.7676 C 0 0 0 0 0 0 4.2952 2.6708 -1.2848 C 0 0 0 0 0 0 4.7186 2.1801 -2.5409 C 0 0 0 0 0 0 4.2055 2.7319 -3.7306 C 0 0 0 0 0 0 3.2642 3.7781 -3.6724 C 0 0 0 0 0 0 2.8352 4.2671 -2.4252 C 0 0 0 0 0 0 3.3465 3.7144 -1.2355 C 0 0 0 0 0 0 2.7627 4.3227 -4.8168 O 0 0 0 0 0 0 6.8351 3.9537 2.0119 O 0 0 0 0 0 0 7.8098 5.8024 -0.5929 H 0 0 0 0 0 0 7.5030 6.3534 1.0469 H 0 0 0 0 0 0 8.8055 5.2076 0.7309 H 0 0 0 0 0 0 8.2344 2.8132 0.0295 H 0 0 0 0 0 0 7.1933 3.3593 -1.2590 H 0 0 0 0 0 0 6.5399 -1.6619 0.5358 H 0 0 0 0 0 0 0.8799 -1.3531 0.6504 H 0 0 0 0 0 0 0.2616 -2.9504 2.4400 H 0 0 0 0 0 0 1.7141 -3.2072 4.4448 H 0 0 0 0 0 0 3.7886 -1.8502 4.6557 H 0 0 0 0 0 0 4.4155 -0.2499 2.8881 H 0 0 0 0 0 0 5.4374 1.3761 -2.6012 H 0 0 0 0 0 0 4.5407 2.3437 -4.6808 H 0 0 0 0 0 0 2.1068 5.0637 -2.3814 H 0 0 0 0 0 0 2.9983 4.0935 -0.2860 H 0 0 0 0 0 0 3.0553 3.8890 -5.6028 H 0 0 0 0 0 0 6.6441 4.7147 2.5409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438427 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > 23.0504 > 0.000121427 > 1 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > ZINC01438427-797 $$$$ ZINC01438427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.8255 5.0499 1.2216 C 0 0 0 0 0 0 5.9082 3.8627 0.9111 C 0 0 1 0 0 0 5.1040 4.2115 0.2615 H 0 0 0 0 0 0 6.6818 2.7030 0.2537 C 0 0 0 0 0 0 5.8569 1.5323 -0.0822 N 0 0 0 0 0 0 4.4454 1.6438 -0.4831 C 0 0 2 0 0 0 3.8899 2.1273 0.3218 H 0 0 0 0 0 0 3.9444 0.1961 -0.6606 C 0 0 1 0 0 0 5.1886 -0.6469 -0.4654 C 0 0 0 0 0 0 6.3419 0.2802 -0.1007 C 0 0 0 0 0 0 7.5004 -0.0694 0.1265 O 0 0 0 0 0 0 5.2550 -1.8666 -0.6324 O 0 0 0 0 0 0 2.8062 -0.2385 0.2809 C 0 0 0 0 0 0 1.6794 -0.3213 -0.2079 O 0 0 0 0 0 0 3.0509 -0.5613 1.7228 C 0 0 0 0 0 0 2.2559 -1.5678 2.3186 C 0 0 0 0 0 0 2.4168 -1.9064 3.6762 C 0 0 0 0 0 0 3.3658 -1.2282 4.4623 C 0 0 0 0 0 0 4.1435 -0.2048 3.8910 C 0 0 0 0 0 0 3.9815 0.1331 2.5336 C 0 0 0 0 0 0 4.2249 2.4550 -1.7585 C 0 0 0 0 0 0 5.1816 2.4780 -2.8001 C 0 0 0 0 0 0 4.9456 3.2305 -3.9669 C 0 0 0 0 0 0 3.7493 3.9607 -4.1044 C 0 0 0 0 0 0 2.7892 3.9326 -3.0769 C 0 0 0 0 0 0 3.0238 3.1799 -1.9106 C 0 0 0 0 0 0 3.5096 4.6941 -5.2276 O 0 0 0 0 0 0 5.3632 3.4054 2.1309 O 0 0 0 0 0 0 7.2800 5.4388 0.3095 H 0 0 0 0 0 0 6.2769 5.8703 1.6852 H 0 0 0 0 0 0 7.6344 4.7647 1.8959 H 0 0 0 0 0 0 7.4959 2.4010 0.9166 H 0 0 0 0 0 0 7.1578 3.0528 -0.6631 H 0 0 0 0 0 0 3.6077 0.0371 -1.6850 H 0 0 0 0 0 0 1.5188 -2.0951 1.7280 H 0 0 0 0 0 0 1.8099 -2.6862 4.1138 H 0 0 0 0 0 0 3.4905 -1.4867 5.5041 H 0 0 0 0 0 0 4.8629 0.3286 4.4963 H 0 0 0 0 0 0 4.5803 0.9415 2.1509 H 0 0 0 0 0 0 6.1037 1.9207 -2.7210 H 0 0 0 0 0 0 5.6887 3.2382 -4.7508 H 0 0 0 0 0 0 1.8680 4.4869 -3.1866 H 0 0 0 0 0 0 2.2705 3.1632 -1.1356 H 0 0 0 0 0 0 4.1861 4.6264 -5.8831 H 0 0 0 0 0 0 4.9590 4.1339 2.5815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438427 > 2_S_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > 15.4859 > 0.000107604 > 1 > 2_S_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > 2_S_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > ZINC01438427-798 $$$$ ZINC01438427 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.4788 5.2447 0.9982 C 0 0 0 0 0 0 6.8951 3.8286 0.9661 C 0 0 1 0 0 0 5.8099 3.9013 1.0546 H 0 0 0 0 0 0 7.2803 3.0799 -0.3238 C 0 0 0 0 0 0 6.7963 1.6940 -0.3599 N 0 0 0 0 0 0 5.4362 1.3356 0.0625 C 0 0 2 0 0 0 5.3184 1.5808 1.1180 H 0 0 0 0 0 0 5.3920 -0.1775 -0.0677 C 0 0 0 0 0 0 6.6617 -0.5911 -0.6557 C 0 0 0 0 0 0 7.5191 0.6605 -0.8238 C 0 0 0 0 0 0 8.6519 0.6969 -1.3077 O 0 0 0 0 0 0 6.9925 -1.7400 -0.9657 O 0 0 0 0 0 0 4.4029 -1.0228 0.3081 C 0 0 0 0 0 0 4.4872 -2.3566 0.1645 O 0 0 0 0 0 0 3.1799 -0.5903 0.9951 C 0 0 0 0 0 0 1.9236 -0.7757 0.3818 C 0 0 0 0 0 0 0.7463 -0.3493 1.0268 C 0 0 0 0 0 0 0.8181 0.2547 2.2967 C 0 0 0 0 0 0 2.0674 0.4260 2.9233 C 0 0 0 0 0 0 3.2441 0.0018 2.2752 C 0 0 0 0 0 0 4.3616 2.0390 -0.7661 C 0 0 0 0 0 0 4.4416 2.0866 -2.1770 C 0 0 0 0 0 0 3.4410 2.7355 -2.9260 C 0 0 0 0 0 0 2.3509 3.3399 -2.2702 C 0 0 0 0 0 0 2.2639 3.2938 -0.8672 C 0 0 0 0 0 0 3.2650 2.6471 -0.1183 C 0 0 0 0 0 0 1.3757 3.9702 -2.9837 O 0 0 0 0 0 0 7.4030 3.1149 2.0745 O 0 0 0 0 0 0 7.1174 5.8328 0.1538 H 0 0 0 0 0 0 7.1957 5.7749 1.9079 H 0 0 0 0 0 0 8.5684 5.2286 0.9452 H 0 0 0 0 0 0 8.3667 3.0986 -0.4354 H 0 0 0 0 0 0 6.8797 3.6051 -1.1916 H 0 0 0 0 0 0 5.3171 -2.5553 -0.2562 H 0 0 0 0 0 0 1.8653 -1.2392 -0.5924 H 0 0 0 0 0 0 -0.2114 -0.4878 0.5463 H 0 0 0 0 0 0 -0.0858 0.5785 2.7925 H 0 0 0 0 0 0 2.1223 0.8778 3.9030 H 0 0 0 0 0 0 4.1978 0.1267 2.7668 H 0 0 0 0 0 0 5.2681 1.6260 -2.6982 H 0 0 0 0 0 0 3.5198 2.7614 -4.0028 H 0 0 0 0 0 0 1.4239 3.7506 -0.3641 H 0 0 0 0 0 0 3.1750 2.6119 0.9576 H 0 0 0 0 0 0 1.4992 3.9279 -3.9190 H 0 0 0 0 0 0 7.2507 3.6161 2.8628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438427 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > 29.5789 > 0.000103468 > 1 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > 2_S_28_4_1_3 > 6_S_5_8_21_7 > ZINC01438427-799 $$$$ ZINC01438428 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.4933 1.4253 -1.4186 C 0 0 0 0 0 0 1.1374 1.2269 0.0581 C 0 0 2 0 0 0 0.2038 1.7514 0.2683 H 0 0 0 0 0 0 2.2649 1.7016 0.9970 C 0 0 0 0 0 0 1.7576 2.1094 2.3084 N 0 0 0 0 0 0 1.8383 3.5028 2.7548 C 0 0 2 0 0 0 2.8841 3.8075 2.8201 H 0 0 0 0 0 0 1.2820 3.3597 4.1534 C 0 0 0 0 0 0 0.8906 2.0979 4.3773 C 0 0 0 0 0 0 1.1691 1.3015 3.2107 C 0 0 0 0 0 0 0.9253 0.1047 3.0673 O 0 0 0 0 0 0 0.3128 1.5729 5.4678 O 0 0 0 0 0 0 1.2382 4.5105 5.0915 C 0 0 0 0 0 0 0.9469 5.6342 4.6830 O 0 0 0 0 0 0 1.5588 4.2989 6.5368 C 0 0 0 0 0 0 2.4107 3.2573 6.9789 C 0 0 0 0 0 0 2.6925 3.0950 8.3497 C 0 0 0 0 0 0 2.1315 3.9746 9.2942 C 0 0 0 0 0 0 1.2912 5.0192 8.8668 C 0 0 0 0 0 0 1.0093 5.1809 7.4961 C 0 0 0 0 0 0 1.0585 4.4431 1.8385 C 0 0 0 0 0 0 -0.3260 4.2619 1.6188 C 0 0 0 0 0 0 -1.0284 5.1235 0.7544 C 0 0 0 0 0 0 -0.3507 6.1728 0.1035 C 0 0 0 0 0 0 1.0264 6.3597 0.3207 C 0 0 0 0 0 0 1.7291 5.4994 1.1859 C 0 0 0 0 0 0 -1.0182 7.0114 -0.7383 O 0 0 0 0 0 0 0.9544 -0.1601 0.2406 O 0 0 0 0 0 0 0.7005 1.0494 -2.0662 H 0 0 0 0 0 0 1.6312 2.4819 -1.6505 H 0 0 0 0 0 0 2.4128 0.9012 -1.6820 H 0 0 0 0 0 0 3.0364 0.9378 1.1092 H 0 0 0 0 0 0 2.7652 2.5626 0.5513 H 0 0 0 0 0 0 0.1560 0.6565 5.2731 H 0 0 0 0 0 0 2.8621 2.5745 6.2748 H 0 0 0 0 0 0 3.3414 2.2957 8.6777 H 0 0 0 0 0 0 2.3479 3.8506 10.3456 H 0 0 0 0 0 0 0.8626 5.6986 9.5894 H 0 0 0 0 0 0 0.3640 5.9896 7.1807 H 0 0 0 0 0 0 -0.8602 3.4630 2.1116 H 0 0 0 0 0 0 -2.0860 4.9702 0.5992 H 0 0 0 0 0 0 1.5439 7.1678 -0.1757 H 0 0 0 0 0 0 2.7854 5.6603 1.3433 H 0 0 0 0 0 0 -1.9462 6.8439 -0.7856 H 0 0 0 0 0 0 0.8158 -0.3322 1.1689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438428 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > 20.2592 > 0.000115929 > 1 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > ZINC01438428-800 $$$$ ZINC01438428 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6344 1.9825 0.0642 C 0 0 0 0 0 0 2.3006 2.2669 0.7612 C 0 0 2 0 0 0 1.8632 3.1560 0.3052 H 0 0 0 0 0 0 2.4748 2.4891 2.2766 C 0 0 0 0 0 0 1.1996 2.6417 2.9835 N 0 0 0 0 0 0 0.6300 3.9659 3.2624 C 0 0 2 0 0 0 1.4367 4.6121 3.6125 H 0 0 0 0 0 0 -0.4188 3.7292 4.3756 C 0 0 1 0 0 0 -0.6216 2.2265 4.3281 C 0 0 0 0 0 0 0.5106 1.6173 3.5088 C 0 0 0 0 0 0 0.7791 0.4181 3.4144 O 0 0 0 0 0 0 -1.5388 1.6140 4.8782 O 0 0 0 0 0 0 0.0600 4.1569 5.7741 C 0 0 0 0 0 0 -0.6084 4.9679 6.4108 O 0 0 0 0 0 0 1.3915 3.6906 6.2464 C 0 0 0 0 0 0 1.5834 2.3742 6.7242 C 0 0 0 0 0 0 2.8546 1.9597 7.1666 C 0 0 0 0 0 0 3.9337 2.8638 7.1576 C 0 0 0 0 0 0 3.7392 4.1877 6.7199 C 0 0 0 0 0 0 2.4688 4.6029 6.2751 C 0 0 0 0 0 0 -0.0148 4.6399 2.0528 C 0 0 0 0 0 0 -0.6764 3.8967 1.0471 C 0 0 0 0 0 0 -1.2701 4.5508 -0.0492 C 0 0 0 0 0 0 -1.2186 5.9545 -0.1443 C 0 0 0 0 0 0 -0.5752 6.7012 0.8590 C 0 0 0 0 0 0 0.0217 6.0475 1.9538 C 0 0 0 0 0 0 -1.7887 6.5991 -1.2007 O 0 0 0 0 0 0 1.4363 1.1770 0.5141 O 0 0 0 0 0 0 3.4917 1.8416 -1.0080 H 0 0 0 0 0 0 4.3295 2.8125 0.1941 H 0 0 0 0 0 0 4.1117 1.0838 0.4562 H 0 0 0 0 0 0 3.0350 1.6611 2.7164 H 0 0 0 0 0 0 3.0862 3.3765 2.4448 H 0 0 0 0 0 0 -1.3588 4.2345 4.1539 H 0 0 0 0 0 0 0.7604 1.6732 6.7626 H 0 0 0 0 0 0 2.9991 0.9496 7.5238 H 0 0 0 0 0 0 4.9069 2.5461 7.5043 H 0 0 0 0 0 0 4.5631 4.8872 6.7352 H 0 0 0 0 0 0 2.3238 5.6260 5.9561 H 0 0 0 0 0 0 -0.7277 2.8179 1.0904 H 0 0 0 0 0 0 -1.7603 3.9622 -0.8109 H 0 0 0 0 0 0 -0.5414 7.7789 0.7875 H 0 0 0 0 0 0 0.5064 6.6403 2.7160 H 0 0 0 0 0 0 -2.2006 6.0193 -1.8225 H 0 0 0 0 0 0 1.6329 0.4698 1.1170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438428 > 2_R_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > 15.1308 > 8.10522e-05 > 1 > 2_R_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > 2_R_28_4_1_3 > 6_R_5_21_8_7 > 8_R_9_13_6_34 > ZINC01438428-801 $$$$ ZINC01438428 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2271 1.4895 -1.2724 C 0 0 0 0 0 0 1.3857 1.8279 -0.0382 C 0 0 2 0 0 0 1.3322 2.9140 0.0435 H 0 0 0 0 0 0 1.9872 1.2336 1.2526 C 0 0 0 0 0 0 1.1278 1.4142 2.4270 N 0 0 0 0 0 0 1.3239 2.5312 3.3576 C 0 0 2 0 0 0 2.3455 2.4869 3.7367 H 0 0 0 0 0 0 0.3656 2.2304 4.4996 C 0 0 0 0 0 0 -0.3966 1.0441 4.1191 C 0 0 0 0 0 0 0.1564 0.5568 2.7828 C 0 0 0 0 0 0 -0.1939 -0.4562 2.1724 O 0 0 0 0 0 0 -1.3053 0.5101 4.7622 O 0 0 0 0 0 0 0.2303 2.8917 5.6735 C 0 0 0 0 0 0 -0.6414 2.5205 6.6268 O 0 0 0 0 0 0 1.0757 4.0246 6.0693 C 0 0 0 0 0 0 2.4640 3.8559 6.2629 C 0 0 0 0 0 0 3.2703 4.9519 6.6277 C 0 0 0 0 0 0 2.6913 6.2228 6.8069 C 0 0 0 0 0 0 1.3049 6.3941 6.6302 C 0 0 0 0 0 0 0.4998 5.2964 6.2686 C 0 0 0 0 0 0 1.0615 3.8932 2.7194 C 0 0 0 0 0 0 -0.1259 4.1407 1.9928 C 0 0 0 0 0 0 -0.3575 5.4035 1.4149 C 0 0 0 0 0 0 0.5919 6.4322 1.5671 C 0 0 0 0 0 0 1.7714 6.1954 2.2959 C 0 0 0 0 0 0 2.0065 4.9310 2.8683 C 0 0 0 0 0 0 0.3785 7.6589 1.0130 O 0 0 0 0 0 0 0.0765 1.3425 -0.2549 O 0 0 0 0 0 0 1.7957 1.9321 -2.1712 H 0 0 0 0 0 0 3.2415 1.8767 -1.1731 H 0 0 0 0 0 0 2.2949 0.4130 -1.4324 H 0 0 0 0 0 0 2.1902 0.1693 1.1164 H 0 0 0 0 0 0 2.9557 1.6966 1.4462 H 0 0 0 0 0 0 -1.1347 1.7746 6.3022 H 0 0 0 0 0 0 2.9141 2.8823 6.1386 H 0 0 0 0 0 0 4.3321 4.8178 6.7751 H 0 0 0 0 0 0 3.3078 7.0650 7.0868 H 0 0 0 0 0 0 0.8570 7.3670 6.7719 H 0 0 0 0 0 0 -0.5635 5.4316 6.1326 H 0 0 0 0 0 0 -0.8626 3.3618 1.8571 H 0 0 0 0 0 0 -1.2667 5.5681 0.8556 H 0 0 0 0 0 0 2.4961 6.9871 2.4190 H 0 0 0 0 0 0 2.9131 4.7723 3.4339 H 0 0 0 0 0 0 -0.4373 7.7241 0.5416 H 0 0 0 0 0 0 0.0357 0.4212 -0.0261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438428 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > 28.658 > 7.51234e-05 > 1 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > 2_R_28_4_1_3 > 6_S_5_8_21_7 > ZINC01438428-802 $$$$ ZINC01438429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.8395 -3.9742 -1.3863 C 0 0 0 0 0 0 1.9520 -2.4466 -1.4074 C 0 0 1 0 0 0 1.2184 -2.0521 -2.1134 H 0 0 0 0 0 0 1.7461 -1.8247 -0.0155 C 0 0 0 0 0 0 1.6217 -0.3712 -0.1046 N 0 0 0 0 0 0 2.7613 0.5095 0.1669 C 0 0 1 0 0 0 3.5698 0.2822 -0.5297 H 0 0 0 0 0 0 2.1517 1.8399 -0.2106 C 0 0 0 0 0 0 0.8688 1.6886 -0.5653 C 0 0 0 0 0 0 0.5191 0.2940 -0.4951 C 0 0 0 0 0 0 -0.5729 -0.1992 -0.7687 O 0 0 0 0 0 0 -0.0195 2.6201 -0.9422 O 0 0 0 0 0 0 2.9490 3.0916 -0.2073 C 0 0 0 0 0 0 3.7238 3.3369 0.7172 O 0 0 0 0 0 0 2.8050 4.0547 -1.3425 C 0 0 0 0 0 0 2.3925 3.6444 -2.6340 C 0 0 0 0 0 0 2.2727 4.5814 -3.6793 C 0 0 0 0 0 0 2.5684 5.9377 -3.4484 C 0 0 0 0 0 0 2.9875 6.3564 -2.1720 C 0 0 0 0 0 0 3.1070 5.4195 -1.1269 C 0 0 0 0 0 0 3.2535 0.4121 1.6097 C 0 0 0 0 0 0 2.3457 0.4256 2.6932 C 0 0 0 0 0 0 2.8160 0.3279 4.0171 C 0 0 0 0 0 0 4.1977 0.2161 4.2668 C 0 0 0 0 0 0 5.1060 0.2060 3.1928 C 0 0 0 0 0 0 4.6364 0.3056 1.8691 C 0 0 0 0 0 0 4.6647 0.1180 5.5437 O 0 0 0 0 0 0 3.2479 -2.1158 -1.8618 O 0 0 0 0 0 0 0.8424 -4.2846 -1.0718 H 0 0 0 0 0 0 2.0110 -4.3940 -2.3784 H 0 0 0 0 0 0 2.5571 -4.4265 -0.7011 H 0 0 0 0 0 0 2.5548 -2.0999 0.6626 H 0 0 0 0 0 0 0.8311 -2.2173 0.4322 H 0 0 0 0 0 0 -0.8281 2.1562 -1.1237 H 0 0 0 0 0 0 2.1699 2.6082 -2.8412 H 0 0 0 0 0 0 1.9559 4.2584 -4.6605 H 0 0 0 0 0 0 2.4771 6.6561 -4.2503 H 0 0 0 0 0 0 3.2191 7.3965 -1.9929 H 0 0 0 0 0 0 3.4323 5.7537 -0.1511 H 0 0 0 0 0 0 1.2837 0.5147 2.5181 H 0 0 0 0 0 0 2.1076 0.3410 4.8320 H 0 0 0 0 0 0 6.1662 0.1283 3.3852 H 0 0 0 0 0 0 5.3475 0.3074 1.0560 H 0 0 0 0 0 0 3.9919 0.2003 6.2009 H 0 0 0 0 0 0 3.8875 -2.5770 -1.3390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438429 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > 21.1439 > 0.00011096 > 1 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > ZINC01438429-803 $$$$ ZINC01438429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.4497 -2.8052 -2.2276 C 0 0 0 0 0 0 2.4103 -1.3457 -1.7643 C 0 0 1 0 0 0 1.7150 -0.7955 -2.4019 H 0 0 0 0 0 0 2.0119 -1.2086 -0.2850 C 0 0 0 0 0 0 1.6774 0.1772 0.0513 N 0 0 0 0 0 0 2.6608 1.0468 0.7074 C 0 0 1 0 0 0 3.5581 1.0711 0.0861 H 0 0 0 0 0 0 2.0011 2.4412 0.7724 C 0 0 2 0 0 0 0.6042 2.2113 0.2259 C 0 0 0 0 0 0 0.5028 0.7607 -0.2300 C 0 0 0 0 0 0 -0.4703 0.2333 -0.7689 O 0 0 0 0 0 0 -0.3012 3.0477 0.2086 O 0 0 0 0 0 0 2.7313 3.5670 0.0176 C 0 0 0 0 0 0 3.3677 4.3751 0.6935 O 0 0 0 0 0 0 2.6526 3.6922 -1.4710 C 0 0 0 0 0 0 2.7019 2.5811 -2.3460 C 0 0 0 0 0 0 2.6499 2.7639 -3.7413 C 0 0 0 0 0 0 2.5646 4.0604 -4.2807 C 0 0 0 0 0 0 2.5442 5.1751 -3.4226 C 0 0 0 0 0 0 2.5977 4.9906 -2.0272 C 0 0 0 0 0 0 3.0745 0.5795 2.1014 C 0 0 0 0 0 0 2.1964 -0.1555 2.9322 C 0 0 0 0 0 0 2.6046 -0.5598 4.2181 C 0 0 0 0 0 0 3.8908 -0.2279 4.6860 C 0 0 0 0 0 0 4.7645 0.5115 3.8686 C 0 0 0 0 0 0 4.3572 0.9167 2.5834 C 0 0 0 0 0 0 4.2978 -0.6139 5.9279 O 0 0 0 0 0 0 3.7074 -0.8106 -1.9227 O 0 0 0 0 0 0 1.4611 -3.2604 -2.1551 H 0 0 0 0 0 0 2.7624 -2.8784 -3.2701 H 0 0 0 0 0 0 3.1337 -3.4064 -1.6278 H 0 0 0 0 0 0 2.7983 -1.5878 0.3689 H 0 0 0 0 0 0 1.1349 -1.8276 -0.0842 H 0 0 0 0 0 0 1.8891 2.7559 1.8099 H 0 0 0 0 0 0 2.7982 1.5749 -1.9779 H 0 0 0 0 0 0 2.6860 1.9063 -4.3984 H 0 0 0 0 0 0 2.5264 4.2005 -5.3515 H 0 0 0 0 0 0 2.4910 6.1731 -3.8336 H 0 0 0 0 0 0 2.5877 5.8565 -1.3788 H 0 0 0 0 0 0 1.2027 -0.4169 2.5987 H 0 0 0 0 0 0 1.9217 -1.1225 4.8376 H 0 0 0 0 0 0 5.7488 0.7721 4.2308 H 0 0 0 0 0 0 5.0389 1.4920 1.9728 H 0 0 0 0 0 0 3.6397 -1.0771 6.4221 H 0 0 0 0 0 0 4.3408 -1.4164 -1.5649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438429 > 2_S_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > 13.1616 > 9.79595e-05 > 1 > 2_S_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > 2_S_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > ZINC01438429-804 $$$$ ZINC01438429 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.8323 -3.9093 -1.5202 C 0 0 0 0 0 0 1.4703 -2.4217 -1.4694 C 0 0 1 0 0 0 0.4325 -2.3036 -1.7881 H 0 0 0 0 0 0 1.6751 -1.8152 -0.0703 C 0 0 0 0 0 0 1.0799 -0.4816 0.0147 N 0 0 0 0 0 0 1.9044 0.7172 -0.1605 C 0 0 1 0 0 0 2.3982 0.6563 -1.1308 H 0 0 0 0 0 0 0.8956 1.8544 -0.1944 C 0 0 0 0 0 0 -0.4143 1.2713 0.0846 C 0 0 0 0 0 0 -0.2279 -0.2398 0.1947 C 0 0 0 0 0 0 -1.1161 -1.0721 0.3859 O 0 0 0 0 0 0 -1.4838 1.8767 0.2056 O 0 0 0 0 0 0 1.1167 3.1640 -0.4592 C 0 0 0 0 0 0 0.1337 4.0806 -0.4830 O 0 0 0 0 0 0 2.4250 3.7084 -0.8434 C 0 0 0 0 0 0 3.0662 3.2780 -2.0256 C 0 0 0 0 0 0 4.3272 3.7957 -2.3807 C 0 0 0 0 0 0 4.9524 4.7524 -1.5582 C 0 0 0 0 0 0 4.3113 5.1969 -0.3860 C 0 0 0 0 0 0 3.0491 4.6802 -0.0340 C 0 0 0 0 0 0 2.9443 0.8782 0.9477 C 0 0 0 0 0 0 2.5984 0.6993 2.3072 C 0 0 0 0 0 0 3.5683 0.8573 3.3160 C 0 0 0 0 0 0 4.8916 1.1971 2.9739 C 0 0 0 0 0 0 5.2420 1.3776 1.6238 C 0 0 0 0 0 0 4.2733 1.2175 0.6152 C 0 0 0 0 0 0 5.8389 1.3541 3.9411 O 0 0 0 0 0 0 2.3105 -1.7424 -2.3794 O 0 0 0 0 0 0 1.1879 -4.4869 -0.8562 H 0 0 0 0 0 0 1.7021 -4.3110 -2.5260 H 0 0 0 0 0 0 2.8640 -4.0892 -1.2167 H 0 0 0 0 0 0 2.7330 -1.7832 0.1939 H 0 0 0 0 0 0 1.1990 -2.4508 0.6792 H 0 0 0 0 0 0 -0.6810 3.6452 -0.2557 H 0 0 0 0 0 0 2.5893 2.5520 -2.6678 H 0 0 0 0 0 0 4.8127 3.4623 -3.2864 H 0 0 0 0 0 0 5.9194 5.1511 -1.8294 H 0 0 0 0 0 0 4.7858 5.9353 0.2439 H 0 0 0 0 0 0 2.5597 5.0237 0.8659 H 0 0 0 0 0 0 1.5883 0.4424 2.5904 H 0 0 0 0 0 0 3.2848 0.7173 4.3487 H 0 0 0 0 0 0 6.2553 1.6448 1.3609 H 0 0 0 0 0 0 4.5587 1.3705 -0.4155 H 0 0 0 0 0 0 5.5105 1.2412 4.8193 H 0 0 0 0 0 0 3.2082 -1.9961 -2.2208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438429 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > 27.3581 > 0.000147345 > 1 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > 2_S_28_4_1_3 > 6_R_5_8_21_7 > ZINC01438429-805 $$$$ ZINC01438430 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.1954 6.7183 -1.2444 C 0 0 0 0 0 0 6.2075 5.5510 -1.3294 C 0 0 2 0 0 0 5.2067 5.9547 -1.4918 H 0 0 0 0 0 0 6.2206 4.6822 -0.0597 C 0 0 0 0 0 0 5.2781 3.5686 -0.1652 N 0 0 0 0 0 0 3.8418 3.7494 0.0641 C 0 0 1 0 0 0 3.4460 4.4753 -0.6477 H 0 0 0 0 0 0 3.3465 2.3741 -0.3204 C 0 0 0 0 0 0 4.3724 1.5739 -0.6396 C 0 0 0 0 0 0 5.6016 2.3160 -0.5384 C 0 0 0 0 0 0 6.7320 1.8917 -0.7730 O 0 0 0 0 0 0 4.3558 0.2847 -1.0088 O 0 0 0 0 0 0 1.8984 2.0511 -0.3590 C 0 0 0 0 0 0 1.1476 2.4418 0.5347 O 0 0 0 0 0 0 1.3548 1.2512 -1.5000 C 0 0 0 0 0 0 0.1698 0.5030 -1.3099 C 0 0 0 0 0 0 -0.3763 -0.2590 -2.3614 C 0 0 0 0 0 0 0.2550 -0.2777 -3.6189 C 0 0 0 0 0 0 1.4300 0.4689 -3.8246 C 0 0 0 0 0 0 1.9758 1.2311 -2.7730 C 0 0 0 0 0 0 3.5217 4.1731 1.4959 C 0 0 0 0 0 0 4.1027 3.5082 2.5998 C 0 0 0 0 0 0 3.8031 3.9154 3.9143 C 0 0 0 0 0 0 2.9202 4.9906 4.1341 C 0 0 0 0 0 0 2.3364 5.6537 3.0395 C 0 0 0 0 0 0 2.6340 5.2459 1.7252 C 0 0 0 0 0 0 2.6245 5.3957 5.4015 O 0 0 0 0 0 0 6.5499 4.7640 -2.4508 O 0 0 0 0 0 0 8.2201 6.3724 -1.1048 H 0 0 0 0 0 0 7.1680 7.3209 -2.1532 H 0 0 0 0 0 0 6.9512 7.3764 -0.4098 H 0 0 0 0 0 0 5.9545 5.2910 0.8054 H 0 0 0 0 0 0 7.2259 4.3066 0.1404 H 0 0 0 0 0 0 5.2605 0.0445 -1.1695 H 0 0 0 0 0 0 -0.3264 0.5107 -0.3489 H 0 0 0 0 0 0 -1.2808 -0.8280 -2.2017 H 0 0 0 0 0 0 -0.1638 -0.8618 -4.4257 H 0 0 0 0 0 0 1.9126 0.4588 -4.7913 H 0 0 0 0 0 0 2.8726 1.8028 -2.9615 H 0 0 0 0 0 0 4.7785 2.6796 2.4477 H 0 0 0 0 0 0 4.2554 3.3947 4.7451 H 0 0 0 0 0 0 1.6535 6.4736 3.2091 H 0 0 0 0 0 0 2.1688 5.7595 0.8966 H 0 0 0 0 0 0 3.0098 4.8548 6.0726 H 0 0 0 0 0 0 7.3556 4.2973 -2.2738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438430 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > 21.9366 > 0.00010712 > 1 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > ZINC01438430-806 $$$$ ZINC01438430 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.5721 6.0725 -2.4397 C 0 0 0 0 0 0 5.1079 4.7073 -1.9241 C 0 0 2 0 0 0 4.0214 4.6538 -2.0136 H 0 0 0 0 0 0 5.5280 4.4623 -0.4626 C 0 0 0 0 0 0 5.0629 3.1609 0.0226 N 0 0 0 0 0 0 3.7132 3.0013 0.5720 C 0 0 1 0 0 0 3.0111 3.4051 -0.1588 H 0 0 0 0 0 0 3.5225 1.4774 0.7637 C 0 0 2 0 0 0 4.8631 0.8895 0.3648 C 0 0 0 0 0 0 5.7807 2.0305 -0.0576 C 0 0 0 0 0 0 6.9456 1.9224 -0.4437 O 0 0 0 0 0 0 5.1648 -0.3042 0.4133 O 0 0 0 0 0 0 2.3646 0.8336 -0.0204 C 0 0 0 0 0 0 1.6537 0.0258 0.5768 O 0 0 0 0 0 0 2.0282 1.2881 -1.4064 C 0 0 0 0 0 0 0.6650 1.3190 -1.7822 C 0 0 0 0 0 0 0.2802 1.7381 -3.0708 C 0 0 0 0 0 0 1.2580 2.1188 -4.0076 C 0 0 0 0 0 0 2.6193 2.0625 -3.6583 C 0 0 0 0 0 0 3.0029 1.6373 -2.3722 C 0 0 0 0 0 0 3.4849 3.7467 1.8844 C 0 0 0 0 0 0 4.5323 3.9565 2.8118 C 0 0 0 0 0 0 4.2869 4.6366 4.0205 C 0 0 0 0 0 0 2.9926 5.1078 4.3136 C 0 0 0 0 0 0 1.9455 4.8951 3.3990 C 0 0 0 0 0 0 2.1893 4.2147 2.1909 C 0 0 0 0 0 0 2.7420 5.7677 5.4792 O 0 0 0 0 0 0 5.6640 3.7130 -2.7581 O 0 0 0 0 0 0 6.6571 6.1736 -2.3981 H 0 0 0 0 0 0 5.2631 6.2251 -3.4747 H 0 0 0 0 0 0 5.1408 6.8813 -1.8489 H 0 0 0 0 0 0 5.1127 5.2472 0.1710 H 0 0 0 0 0 0 6.6119 4.5388 -0.3550 H 0 0 0 0 0 0 3.3773 1.2488 1.8196 H 0 0 0 0 0 0 -0.0990 1.0246 -1.0750 H 0 0 0 0 0 0 -0.7659 1.7637 -3.3410 H 0 0 0 0 0 0 0.9660 2.4397 -4.9973 H 0 0 0 0 0 0 3.3771 2.3388 -4.3788 H 0 0 0 0 0 0 4.0590 1.5819 -2.1685 H 0 0 0 0 0 0 5.5324 3.5999 2.6125 H 0 0 0 0 0 0 5.0991 4.7894 4.7161 H 0 0 0 0 0 0 0.9517 5.2529 3.6273 H 0 0 0 0 0 0 1.3705 4.0564 1.5034 H 0 0 0 0 0 0 3.4925 5.8448 6.0475 H 0 0 0 0 0 0 6.5924 3.6295 -2.5805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 34 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438430 > 2_R_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > 13.9591 > 4.655e-05 > 1 > 2_R_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > 2_R_28_4_1_3 > 6_S_5_21_8_7 > 8_S_9_13_6_34 > ZINC01438430-807 $$$$ ZINC01438430 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.0496 6.5026 -1.6609 C 0 0 0 0 0 0 6.4345 5.1038 -1.5582 C 0 0 2 0 0 0 5.4661 5.1146 -2.0609 H 0 0 0 0 0 0 6.2583 4.6470 -0.0991 C 0 0 0 0 0 0 5.7389 3.2797 -0.0228 N 0 0 0 0 0 0 4.3178 2.9974 -0.2434 C 0 0 1 0 0 0 4.0386 3.3717 -1.2287 H 0 0 0 0 0 0 4.2444 1.4787 -0.2639 C 0 0 0 0 0 0 5.5800 0.9812 0.0555 C 0 0 0 0 0 0 6.4998 2.1923 0.1839 C 0 0 0 0 0 0 7.7113 2.1666 0.4117 O 0 0 0 0 0 0 5.9161 -0.1986 0.1973 O 0 0 0 0 0 0 3.1769 0.6956 -0.5489 C 0 0 0 0 0 0 3.2363 -0.6471 -0.5581 O 0 0 0 0 0 0 1.8722 1.2209 -0.9687 C 0 0 0 0 0 0 0.7316 0.9957 -0.1705 C 0 0 0 0 0 0 -0.5211 1.5106 -0.5572 C 0 0 0 0 0 0 -0.6425 2.2443 -1.7529 C 0 0 0 0 0 0 0.4885 2.4569 -2.5643 C 0 0 0 0 0 0 1.7412 1.9438 -2.1744 C 0 0 0 0 0 0 3.4248 3.6224 0.8272 C 0 0 0 0 0 0 3.7432 3.5104 2.2004 C 0 0 0 0 0 0 2.9059 4.0870 3.1751 C 0 0 0 0 0 0 1.7428 4.7785 2.7846 C 0 0 0 0 0 0 1.4199 4.8924 1.4205 C 0 0 0 0 0 0 2.2576 4.3182 0.4459 C 0 0 0 0 0 0 0.9237 5.3394 3.7184 O 0 0 0 0 0 0 7.2703 4.1971 -2.2461 O 0 0 0 0 0 0 8.0347 6.5469 -1.1953 H 0 0 0 0 0 0 7.1598 6.8061 -2.7028 H 0 0 0 0 0 0 6.4179 7.2440 -1.1705 H 0 0 0 0 0 0 5.5724 5.3203 0.4167 H 0 0 0 0 0 0 7.2046 4.7211 0.4407 H 0 0 0 0 0 0 4.1168 -0.9053 -0.3068 H 0 0 0 0 0 0 0.8214 0.4330 0.7474 H 0 0 0 0 0 0 -1.3884 1.3406 0.0641 H 0 0 0 0 0 0 -1.6044 2.6364 -2.0506 H 0 0 0 0 0 0 0.3938 3.0089 -3.4881 H 0 0 0 0 0 0 2.6016 2.1014 -2.8081 H 0 0 0 0 0 0 4.6283 2.9806 2.5203 H 0 0 0 0 0 0 3.1651 3.9903 4.2191 H 0 0 0 0 0 0 0.5242 5.4170 1.1207 H 0 0 0 0 0 0 1.9863 4.4068 -0.5961 H 0 0 0 0 0 0 1.2028 5.1942 4.6088 H 0 0 0 0 0 0 8.0822 4.0900 -1.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01438430 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > 28.2965 > 8.83309e-05 > 1 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > 2_R_28_4_1_3 > 6_R_5_8_21_7 > ZINC01438430-808 $$$$ ZINC01440225 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0319 1.0471 -0.5721 C 0 0 0 0 0 0 0.1685 1.4575 0.2873 C 0 0 0 0 0 0 -0.2515 1.8888 1.6789 C 0 0 0 0 0 0 -0.5732 3.2357 1.9380 C 0 0 0 0 0 0 -0.9667 3.6334 3.2301 C 0 0 0 0 0 0 -1.0393 2.6936 4.2806 C 0 0 0 0 0 0 -0.7265 1.3391 4.0124 C 0 0 0 0 0 0 -0.3331 0.9425 2.7197 C 0 0 0 0 0 0 -1.4595 3.1737 5.5508 N 0 0 0 0 0 0 -1.3757 2.6003 6.7644 C 0 0 0 0 0 0 -0.8843 1.4971 6.9858 O 0 0 0 0 0 0 -1.9398 3.4064 7.9339 C 0 0 0 0 0 0 -1.9955 5.2096 7.6495 S 0 0 0 0 0 0 -2.6131 5.7181 9.2277 C 0 0 0 0 0 0 -3.1049 4.9063 10.1571 N 0 0 0 0 0 0 -3.5111 5.7523 11.1778 N 0 0 0 0 0 0 -3.2836 6.9988 10.8810 N 0 0 0 0 0 0 -2.6967 6.9863 9.6632 N 0 0 0 0 0 0 -2.2995 8.1348 8.9386 C 0 0 0 0 0 0 -0.9863 8.2615 8.4307 C 0 0 0 0 0 0 -0.6066 9.4201 7.7249 C 0 0 0 0 0 0 -1.5354 10.4619 7.5324 C 0 0 0 0 0 0 -2.8390 10.3474 8.0501 C 0 0 0 0 0 0 -3.2192 9.1899 8.7565 C 0 0 0 0 0 0 -1.1827 11.5873 6.8510 O 0 0 0 0 0 0 -1.5699 0.2125 -0.1215 H 0 0 0 0 0 0 -1.7340 1.8733 -0.6871 H 0 0 0 0 0 0 -0.7122 0.7393 -1.5678 H 0 0 0 0 0 0 0.8720 0.6273 0.3647 H 0 0 0 0 0 0 0.7107 2.2722 -0.1944 H 0 0 0 0 0 0 -0.5216 3.9680 1.1454 H 0 0 0 0 0 0 -1.2088 4.6713 3.4052 H 0 0 0 0 0 0 -0.7873 0.5813 4.7787 H 0 0 0 0 0 0 -0.0985 -0.0952 2.5320 H 0 0 0 0 0 0 -1.8302 4.1117 5.5694 H 0 0 0 0 0 0 -2.9444 3.0392 8.1468 H 0 0 0 0 0 0 -1.3325 3.2031 8.8170 H 0 0 0 0 0 0 -0.2634 7.4730 8.5830 H 0 0 0 0 0 0 0.3994 9.4994 7.3396 H 0 0 0 0 0 0 -3.5475 11.1511 7.9087 H 0 0 0 0 0 0 -4.2195 9.1125 9.1585 H 0 0 0 0 0 0 -0.2842 11.6024 6.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC01440225 > 4.63865 > 0.000144832 > 1 > ZINC01440225-809 $$$$ ZINC01442519 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.3868 -3.0172 -2.9503 C 0 0 0 0 0 0 -7.8038 -1.8290 -3.6910 N 0 0 0 0 0 0 -8.4877 -2.0750 -4.9582 C 0 0 0 0 0 0 -7.5548 -0.5396 -3.2261 C 0 0 0 0 0 0 -6.9533 -0.4477 -2.0485 N 0 0 0 0 0 0 -6.7380 0.8098 -1.6816 C 0 0 0 0 0 0 -7.0700 1.9114 -2.3460 N 0 0 0 0 0 0 -7.6609 1.6323 -3.4853 C 0 0 0 0 0 0 -7.9393 0.4606 -4.0089 N 0 0 0 0 0 0 -8.0319 2.7107 -4.2220 N 0 0 0 0 0 0 -6.0371 1.0109 -0.3485 C 0 0 0 0 0 0 -4.5919 0.9551 -0.4805 N 0 0 0 0 0 0 -3.6588 1.8505 0.0362 C 0 0 0 0 0 0 -2.4050 1.3890 -0.3144 C 0 0 0 0 0 0 -2.5672 0.1995 -1.0290 N 0 0 0 0 0 0 -3.8765 0.0006 -1.0859 C 0 0 0 0 0 0 -1.0713 1.9477 -0.0464 C 0 0 0 0 0 0 0.0931 1.2872 -0.4926 C 0 0 0 0 0 0 1.3710 1.8248 -0.2343 C 0 0 0 0 0 0 1.5111 3.0385 0.4781 C 0 0 0 0 0 0 0.3424 3.6993 0.9245 C 0 0 0 0 0 0 -0.9340 3.1584 0.6642 C 0 0 0 0 0 0 2.8495 3.6047 0.7506 N 0 3 0 0 0 0 3.8302 2.9926 0.3416 O 0 0 0 0 0 0 2.9132 4.6596 1.3732 O 0 5 0 0 0 0 -7.8914 -3.0498 -1.9841 H 0 0 0 0 0 0 -7.6063 -3.9443 -3.4788 H 0 0 0 0 0 0 -6.3124 -2.9841 -2.7653 H 0 0 0 0 0 0 -9.4514 -1.5642 -4.9681 H 0 0 0 0 0 0 -7.8934 -1.6819 -5.7838 H 0 0 0 0 0 0 -8.6687 -3.1332 -5.1435 H 0 0 0 0 0 0 -8.2441 2.5340 -5.1893 H 0 0 0 0 0 0 -7.5997 3.5849 -3.9765 H 0 0 0 0 0 0 -6.3497 0.2396 0.3559 H 0 0 0 0 0 0 -6.3202 1.9722 0.0807 H 0 0 0 0 0 0 -3.9626 2.7272 0.5905 H 0 0 0 0 0 0 -4.3148 -0.8593 -1.5730 H 0 0 0 0 0 0 0.0002 0.3594 -1.0382 H 0 0 0 0 0 0 2.2461 1.2984 -0.5876 H 0 0 0 0 0 0 0.4221 4.6284 1.4705 H 0 0 0 0 0 0 -1.8140 3.6768 1.0115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC01442519 > -189.634 > 9.06154e-05 > 1 > ZINC01442519-810 $$$$ ZINC01442519 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -7.2741 -2.9622 -3.1500 C 0 0 0 0 0 0 -7.4956 -1.6899 -3.8322 N 0 0 0 0 0 0 -7.9599 -1.8018 -5.2141 C 0 0 0 0 0 0 -7.3807 -0.4600 -3.1944 C 0 0 0 0 0 0 -6.8203 -0.4765 -1.9871 N 0 0 0 0 0 0 -6.7706 0.7315 -1.4432 C 0 0 0 0 0 0 -7.1301 1.8849 -1.9821 N 0 0 0 0 0 0 -7.6441 1.7207 -3.1845 C 0 0 0 0 0 0 -7.8002 0.6060 -3.8600 N 0 0 0 0 0 0 -8.0240 2.8588 -3.8161 N 0 0 0 0 0 0 -6.1036 0.8113 -0.0827 C 0 0 0 0 0 0 -4.6386 0.7442 -0.2044 N 0 0 0 0 0 0 -3.7232 1.7170 0.1253 C 0 0 0 0 0 0 -2.4927 1.1910 -0.1733 C 0 0 0 0 0 0 -4.0050 -0.3411 -0.6841 C 0 0 0 0 0 0 -1.1678 1.8221 -0.0287 C 0 0 0 0 0 0 0.0017 1.0425 0.1249 C 0 0 0 0 0 0 1.2655 1.6519 0.2600 C 0 0 0 0 0 0 1.3959 3.0589 0.2438 C 0 0 0 0 0 0 0.2284 3.8397 0.0898 C 0 0 0 0 0 0 -1.0348 3.2289 -0.0437 C 0 0 0 0 0 0 2.7214 3.6982 0.3850 N 0 3 0 0 0 0 3.7003 2.9698 0.5057 O 0 0 0 0 0 0 2.7733 4.9230 0.3738 O 0 5 0 0 0 0 -7.7460 -2.9553 -2.1666 H 0 0 0 0 0 0 -7.6908 -3.8045 -3.7031 H 0 0 0 0 0 0 -6.2069 -3.1366 -3.0158 H 0 0 0 0 0 0 -7.4382 -1.0871 -5.8523 H 0 0 0 0 0 0 -7.7932 -2.7950 -5.6313 H 0 0 0 0 0 0 -9.0266 -1.5811 -5.2697 H 0 0 0 0 0 0 -8.6005 2.7489 -4.6358 H 0 0 0 0 0 0 -8.1571 3.6814 -3.2521 H 0 0 0 0 0 0 -6.4386 -0.0119 0.5503 H 0 0 0 0 0 0 -6.3747 1.7395 0.4229 H 0 0 0 0 0 0 -4.0040 2.6829 0.5285 H 0 0 0 0 0 0 -4.4740 -1.2490 -1.0369 H 0 0 0 0 0 0 -0.0487 -0.0359 0.1571 H 0 0 0 0 0 0 2.1459 1.0350 0.3811 H 0 0 0 0 0 0 0.3039 4.9187 0.0720 H 0 0 0 0 0 0 -1.9000 3.8641 -0.1685 H 0 0 0 0 0 0 -2.6928 -0.0685 -0.6701 N 0 3 0 0 0 0 -1.9609 -0.6861 -1.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 16 1 0 0 0 14 41 1 0 0 0 15 36 1 0 0 0 15 41 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 41 42 1 0 0 0 M CHG 3 22 1 24 -1 41 1 M END > ZINC01442519 > -165.913 > 0.000100237 > 1 > ZINC01442519-811 $$$$ ZINC01445823 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0991 9.5823 1.6902 C 0 0 0 0 0 0 0.8272 9.9873 0.5267 C 0 0 0 0 0 0 1.3016 11.4314 0.7696 C 0 0 0 0 0 0 0.0580 9.9509 -0.8085 C 0 0 0 0 0 0 2.0106 9.1283 0.4744 N 0 0 0 0 0 0 2.1711 7.7707 0.2832 C 0 0 0 0 0 0 1.0953 7.0244 0.1066 N 0 0 0 0 0 0 1.3934 5.7570 -0.0663 C 0 0 0 0 0 0 2.5862 5.1984 -0.0697 N 0 0 0 0 0 0 3.5720 6.0717 0.1232 C 0 0 0 0 0 0 3.4281 7.3829 0.3049 N 0 0 0 0 0 0 4.8871 5.5397 0.1332 N 0 0 0 0 0 0 5.2541 4.2014 0.0088 C 0 0 0 0 0 0 6.6273 4.1515 0.0726 C 0 0 0 0 0 0 7.1326 5.4384 0.2355 N 0 0 0 0 0 0 6.0460 6.2053 0.2638 C 0 0 0 0 0 0 0.2945 4.9481 -0.2471 N 0 0 0 0 0 0 0.0975 3.6177 -0.3473 C 0 0 0 0 0 0 0.9584 2.7919 -1.1033 C 0 0 0 0 0 0 0.7139 1.4100 -1.2013 C 0 0 0 0 0 0 -0.3981 0.8435 -0.5500 C 0 0 0 0 0 0 -1.2779 1.6555 0.2024 C 0 0 0 0 0 0 -1.0206 3.0435 0.2922 C 0 0 0 0 0 0 -2.4474 1.0665 0.8832 N 0 3 0 0 0 0 -2.6253 -0.1435 0.7861 O 0 0 0 0 0 0 -3.1886 1.8143 1.5132 O 0 5 0 0 0 0 0.4277 9.5931 2.6451 H 0 0 0 0 0 0 -0.9456 10.2644 1.7774 H 0 0 0 0 0 0 -0.5125 8.5828 1.5553 H 0 0 0 0 0 0 1.9569 11.7806 -0.0296 H 0 0 0 0 0 0 0.4589 12.1227 0.8186 H 0 0 0 0 0 0 1.8475 11.5240 1.7096 H 0 0 0 0 0 0 -0.3502 8.9623 -1.0189 H 0 0 0 0 0 0 -0.7839 10.6441 -0.7988 H 0 0 0 0 0 0 0.6975 10.2268 -1.6478 H 0 0 0 0 0 0 2.8918 9.5997 0.5998 H 0 0 0 0 0 0 4.5125 3.4247 -0.1101 H 0 0 0 0 0 0 7.2859 3.2962 0.0149 H 0 0 0 0 0 0 6.0944 7.2785 0.3815 H 0 0 0 0 0 0 -0.5455 5.4869 -0.1103 H 0 0 0 0 0 0 1.8126 3.2117 -1.6154 H 0 0 0 0 0 0 1.3799 0.7853 -1.7788 H 0 0 0 0 0 0 -0.5774 -0.2194 -0.6314 H 0 0 0 0 0 0 -1.6900 3.6663 0.8681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01445823 > -183.468 > 5.67874e-05 > 1 > ZINC01445823-812 $$$$ ZINC01445823 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.0951 9.5820 1.6546 C 0 0 0 0 0 0 0.8547 9.9840 0.5088 C 0 0 0 0 0 0 1.3328 11.4246 0.7654 C 0 0 0 0 0 0 0.1085 9.9586 -0.8398 C 0 0 0 0 0 0 2.0353 9.1178 0.4744 N 0 0 0 0 0 0 2.1814 7.7601 0.2798 C 0 0 0 0 0 0 1.1022 7.0265 0.0828 N 0 0 0 0 0 0 1.3714 5.7553 -0.0951 C 0 0 0 0 0 0 2.5586 5.1753 -0.0846 N 0 0 0 0 0 0 3.5441 6.0342 0.1342 C 0 0 0 0 0 0 3.4356 7.3454 0.3207 N 0 0 0 0 0 0 4.8544 5.4871 0.1780 N 0 0 0 0 0 0 5.1723 4.1530 0.0544 C 0 0 0 0 0 0 6.5365 4.0434 0.1544 C 0 0 0 0 0 0 5.9882 6.1858 0.3510 C 0 0 0 0 0 0 0.2682 4.9619 -0.2907 N 0 0 0 0 0 0 0.0669 3.6342 -0.4034 C 0 0 0 0 0 0 0.8336 2.8490 -1.2911 C 0 0 0 0 0 0 0.5906 1.4678 -1.4064 C 0 0 0 0 0 0 -0.4222 0.8642 -0.6366 C 0 0 0 0 0 0 -1.2058 1.6370 0.2515 C 0 0 0 0 0 0 -0.9543 3.0252 0.3544 C 0 0 0 0 0 0 -2.2678 1.0077 1.0607 N 0 3 0 0 0 0 -2.4413 -0.2007 0.9460 O 0 0 0 0 0 0 -2.9183 1.7232 1.8153 O 0 5 0 0 0 0 0.4119 9.5878 2.6200 H 0 0 0 0 0 0 -0.9376 10.2712 1.7277 H 0 0 0 0 0 0 -0.5170 8.5875 1.5099 H 0 0 0 0 0 0 2.0022 11.7761 -0.0211 H 0 0 0 0 0 0 0.4920 12.1195 0.8017 H 0 0 0 0 0 0 1.8603 11.5138 1.7161 H 0 0 0 0 0 0 -0.3066 8.9756 -1.0625 H 0 0 0 0 0 0 -0.7284 10.6585 -0.8401 H 0 0 0 0 0 0 0.7617 10.2357 -1.6679 H 0 0 0 0 0 0 2.9065 9.6000 0.6190 H 0 0 0 0 0 0 4.3956 3.4090 -0.0913 H 0 0 0 0 0 0 7.1831 3.1736 0.1108 H 0 0 0 0 0 0 6.0335 7.2564 0.4775 H 0 0 0 0 0 0 -0.5756 5.4993 -0.1530 H 0 0 0 0 0 0 1.6033 3.3027 -1.8983 H 0 0 0 0 0 0 1.1737 0.8699 -2.0921 H 0 0 0 0 0 0 -0.6039 -0.1975 -0.7335 H 0 0 0 0 0 0 -1.5529 3.6192 1.0307 H 0 0 0 0 0 0 7.0103 5.3166 0.3370 N 0 3 0 0 0 0 7.9897 5.5659 0.4473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 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 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 44 1 0 0 0 15 38 1 0 0 0 15 44 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 44 45 1 0 0 0 M CHG 3 23 1 25 -1 44 1 M END > ZINC01445823 > -171.26 > 9.00025e-05 > 1 > ZINC01445823-813 $$$$ ZINC01458801 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -2.0789 4.1392 -5.5525 C 0 0 0 0 0 0 -0.8644 4.1089 -4.8192 O 0 0 0 0 0 0 -0.8451 3.4582 -3.6031 C 0 0 0 0 0 0 -1.9660 2.7569 -3.0671 C 0 0 0 0 0 0 -1.8948 2.1121 -1.8121 C 0 0 0 0 0 0 -0.6792 2.1792 -1.1149 C 0 0 0 0 0 0 0.4188 2.8542 -1.6200 C 0 0 0 0 0 0 0.3692 3.5050 -2.8693 C 0 0 0 0 0 0 1.4500 4.1901 -3.3590 O 0 0 0 0 0 0 2.2266 3.4354 -4.2732 C 0 0 0 0 0 0 1.5635 2.7124 -0.6769 C 0 0 0 0 0 0 2.7120 3.1156 -0.8525 O 0 0 0 0 0 0 1.1016 1.9737 0.3588 N 0 0 0 0 0 0 -0.3176 1.6325 0.2412 C 0 0 2 0 0 0 -0.8820 2.1351 1.0287 H 0 0 0 0 0 0 -0.2923 0.1170 0.4230 C 0 0 0 0 0 0 1.0842 -0.0753 0.9953 C 0 0 0 0 0 0 1.8184 0.9792 0.9345 N 0 0 0 0 0 0 1.5117 -1.3821 1.5660 C 0 0 0 0 0 0 0.7183 -2.5224 1.2978 C 0 0 0 0 0 0 1.0866 -3.7750 1.8246 C 0 0 0 0 0 0 2.2427 -3.8976 2.6160 C 0 0 0 0 0 0 3.0384 -2.7651 2.8814 C 0 0 0 0 0 0 2.6869 -1.5032 2.3605 C 0 0 0 0 0 0 3.5046 -0.4473 2.6553 O 0 0 0 0 0 0 2.5815 -5.1193 3.1181 O 0 0 0 0 0 0 -2.3947 3.1362 -5.8421 H 0 0 0 0 0 0 -2.8758 4.6221 -4.9854 H 0 0 0 0 0 0 -1.9311 4.7140 -6.4666 H 0 0 0 0 0 0 -2.9008 2.7056 -3.6030 H 0 0 0 0 0 0 -2.7495 1.5923 -1.4039 H 0 0 0 0 0 0 1.6494 3.1602 -5.1566 H 0 0 0 0 0 0 3.0807 4.0278 -4.6008 H 0 0 0 0 0 0 2.6088 2.5261 -3.8071 H 0 0 0 0 0 0 -1.0727 -0.2063 1.1121 H 0 0 0 0 0 0 -0.3977 -0.4186 -0.5213 H 0 0 0 0 0 0 -0.1713 -2.4675 0.6900 H 0 0 0 0 0 0 0.4819 -4.6472 1.6205 H 0 0 0 0 0 0 3.9292 -2.8504 3.4861 H 0 0 0 0 0 0 3.2515 0.3377 2.1793 H 0 0 0 0 0 0 3.3785 -5.1158 3.6267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01458801 > 14_R_13_6_16_15 > 60.5618 > 7.5756e-05 > 1 > 14_R_13_6_16_15 > 14_R_13_6_16_15 > ZINC01458801-814 $$$$ ZINC01458802 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 8.4171 8.8163 1.9113 C 0 0 0 0 0 0 8.5940 7.4111 1.8219 O 0 0 0 0 0 0 7.6874 6.6787 1.0842 C 0 0 0 0 0 0 6.6100 7.2636 0.3543 C 0 0 0 0 0 0 5.7053 6.4658 -0.3811 C 0 0 0 0 0 0 5.9041 5.0770 -0.3679 C 0 0 0 0 0 0 6.9502 4.4932 0.3258 C 0 0 0 0 0 0 7.8611 5.2700 1.0699 C 0 0 0 0 0 0 8.8714 4.6896 1.7906 O 0 0 0 0 0 0 10.1087 4.6613 1.1008 C 0 0 0 0 0 0 6.8862 3.0134 0.1642 C 0 0 0 0 0 0 7.6446 2.1868 0.6680 O 0 0 0 0 0 0 5.8039 2.7712 -0.6112 N 0 0 0 0 0 0 5.1351 3.9898 -1.0718 C 0 0 1 0 0 0 5.2364 4.0768 -2.1549 H 0 0 0 0 0 0 3.6922 3.7357 -0.6429 C 0 0 0 0 0 0 3.7351 2.2578 -0.3722 C 0 0 0 0 0 0 4.9258 1.7708 -0.3626 N 0 0 0 0 0 0 2.4900 1.4748 -0.1432 C 0 0 0 0 0 0 1.2942 2.1808 0.1265 C 0 0 0 0 0 0 0.0947 1.4758 0.3417 C 0 0 0 0 0 0 0.0812 0.0704 0.2912 C 0 0 0 0 0 0 1.2715 -0.6369 0.0279 C 0 0 0 0 0 0 2.4825 0.0518 -0.1875 C 0 0 0 0 0 0 3.6003 -0.6960 -0.4359 O 0 0 0 0 0 0 -1.0910 -0.5939 0.5008 O 0 0 0 0 0 0 7.4540 9.0700 2.3562 H 0 0 0 0 0 0 9.1948 9.2352 2.5498 H 0 0 0 0 0 0 8.5029 9.2918 0.9334 H 0 0 0 0 0 0 6.4571 8.3314 0.3444 H 0 0 0 0 0 0 4.8930 6.9125 -0.9361 H 0 0 0 0 0 0 10.0262 4.0996 0.1693 H 0 0 0 0 0 0 10.4625 5.6676 0.8732 H 0 0 0 0 0 0 10.8601 4.1729 1.7209 H 0 0 0 0 0 0 2.9966 3.9870 -1.4439 H 0 0 0 0 0 0 3.4215 4.2868 0.2585 H 0 0 0 0 0 0 1.2684 3.2582 0.1795 H 0 0 0 0 0 0 -0.8197 2.0135 0.5485 H 0 0 0 0 0 0 1.2710 -1.7162 -0.0101 H 0 0 0 0 0 0 4.3859 -0.1580 -0.4542 H 0 0 0 0 0 0 -1.0079 -1.5351 0.4682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01458802 > 14_S_13_6_16_15 > 60.7272 > 4.85497e-05 > 1 > 14_S_13_6_16_15 > 14_S_13_6_16_15 > ZINC01458802-815 $$$$ ZINC01464778 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.1654 1.5260 13.1597 C 0 0 0 0 0 0 -1.3774 1.2732 11.6651 C 0 0 0 0 0 0 -2.5235 1.0197 11.2957 O 0 0 0 0 0 0 -0.3104 1.3361 10.8220 N 0 0 0 0 0 0 1.0408 1.5579 11.3534 C 0 0 0 0 0 0 -0.4300 1.0823 9.4171 C 0 0 0 0 0 0 0.4920 0.2254 8.7733 C 0 0 0 0 0 0 0.3994 -0.0153 7.3893 C 0 0 0 0 0 0 -0.6071 0.5926 6.6154 C 0 0 0 0 0 0 -1.5295 1.4559 7.2546 C 0 0 0 0 0 0 -1.4382 1.6985 8.6387 C 0 0 0 0 0 0 -0.6208 0.2986 5.2704 O 0 0 0 0 0 0 -1.6345 0.8939 4.4606 C 0 0 0 0 0 0 -1.4775 0.4356 3.0081 C 0 0 0 0 0 0 -2.2294 0.8939 2.1498 O 0 0 0 0 0 0 -0.5038 -0.4575 2.7757 N 0 0 0 0 0 0 -0.0834 -1.0899 1.5790 C 0 0 0 0 0 0 -0.6661 -0.8791 0.3063 C 0 0 0 0 0 0 -0.1680 -1.5632 -0.8196 C 0 0 0 0 0 0 0.9100 -2.4587 -0.6841 C 0 0 0 0 0 0 1.4928 -2.6720 0.5795 C 0 0 0 0 0 0 0.9967 -1.9889 1.7077 C 0 0 0 0 0 0 1.5597 -2.1933 2.9374 O 0 0 0 0 0 0 -0.8510 2.5540 13.3370 H 0 0 0 0 0 0 -2.0975 1.3665 13.7024 H 0 0 0 0 0 0 -0.4224 0.8444 13.5727 H 0 0 0 0 0 0 1.7561 1.7739 10.5591 H 0 0 0 0 0 0 1.0763 2.4150 12.0263 H 0 0 0 0 0 0 1.3931 0.6764 11.8902 H 0 0 0 0 0 0 1.2716 -0.2661 9.3361 H 0 0 0 0 0 0 1.1079 -0.6776 6.9138 H 0 0 0 0 0 0 -2.3207 1.9467 6.7090 H 0 0 0 0 0 0 -2.1549 2.3632 9.0997 H 0 0 0 0 0 0 -1.5609 1.9820 4.4902 H 0 0 0 0 0 0 -2.6265 0.6029 4.8090 H 0 0 0 0 0 0 0.0298 -0.7312 3.5916 H 0 0 0 0 0 0 -1.4934 -0.2005 0.1671 H 0 0 0 0 0 0 -0.6170 -1.3982 -1.7885 H 0 0 0 0 0 0 1.2889 -2.9816 -1.5503 H 0 0 0 0 0 0 2.3188 -3.3615 0.6697 H 0 0 0 0 0 0 2.2680 -2.8179 2.9205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 27 1 0 0 0 5 28 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 M END > ZINC01464778 > 6.94221 > 0.000140286 > 1 > ZINC01464778-816 $$$$ ZINC01464985 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.2531 -0.4689 -0.4871 C 0 0 0 0 0 0 0.0584 0.2344 -0.1766 C 0 0 0 0 0 0 1.1066 -0.4990 -0.2525 N 0 0 0 0 0 0 2.4126 -0.0053 -0.2481 C 0 0 0 0 0 0 2.8549 0.9377 -1.2035 C 0 0 0 0 0 0 4.1838 1.4014 -1.1842 C 0 0 0 0 0 0 5.0919 0.9295 -0.2135 C 0 0 0 0 0 0 4.6602 -0.0453 0.7165 C 0 0 0 0 0 0 3.3324 -0.5126 0.6906 C 0 0 0 0 0 0 6.4217 1.4271 -0.2588 N 0 0 0 0 0 0 7.3199 1.5087 0.7373 C 0 0 0 0 0 0 7.1069 1.1819 1.9017 O 0 0 0 0 0 0 8.6798 2.0805 0.3608 C 0 0 0 0 0 0 -0.0081 1.7033 0.1520 C 0 0 0 0 0 0 0.7435 2.3911 1.0512 C 0 0 0 0 0 0 0.2125 3.7215 1.2995 C 0 0 0 0 0 0 0.6898 4.7847 2.0884 C 0 0 0 0 0 0 -0.0757 5.9729 2.1288 C 0 0 0 0 0 0 -1.2826 6.0825 1.3943 C 0 0 0 0 0 0 -1.7430 5.0051 0.6036 C 0 0 0 0 0 0 -0.9671 3.8333 0.5777 C 0 0 0 0 0 0 -1.1784 2.5753 -0.1535 C 0 0 0 0 0 0 -2.1344 2.3323 -0.8917 O 0 0 0 0 0 0 1.7482 1.9542 1.8243 O 0 0 0 0 0 0 -1.5951 -0.2092 -1.4890 H 0 0 0 0 0 0 -1.1344 -1.5524 -0.4436 H 0 0 0 0 0 0 -2.0225 -0.1928 0.2339 H 0 0 0 0 0 0 2.1757 1.3086 -1.9564 H 0 0 0 0 0 0 4.4936 2.1282 -1.9200 H 0 0 0 0 0 0 5.3345 -0.4538 1.4544 H 0 0 0 0 0 0 3.0146 -1.2547 1.4080 H 0 0 0 0 0 0 6.7119 1.8164 -1.1405 H 0 0 0 0 0 0 8.5816 3.1114 0.0214 H 0 0 0 0 0 0 9.3468 2.0693 1.2236 H 0 0 0 0 0 0 9.1398 1.4883 -0.4301 H 0 0 0 0 0 0 1.6107 4.7063 2.6473 H 0 0 0 0 0 0 0.2630 6.8075 2.7260 H 0 0 0 0 0 0 -1.8551 6.9983 1.4362 H 0 0 0 0 0 0 -2.6587 5.0743 0.0331 H 0 0 0 0 0 0 1.9931 2.6526 2.4108 H 0 0 0 0 0 0 1 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 14 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 40 1 0 0 0 M END > ZINC01464985 > 47.0249 > 0.000143543 > 1 > ZINC01464985-817 $$$$ ZINC01468101 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.2363 10.9908 2.2006 C 0 0 0 0 0 0 1.1692 11.0452 1.1198 C 0 0 0 0 0 0 0.9680 12.2584 0.4293 C 0 0 0 0 0 0 -0.0340 12.3624 -0.5516 C 0 0 0 0 0 0 -0.8448 11.2523 -0.8466 C 0 0 0 0 0 0 -0.6542 10.0307 -0.1686 C 0 0 0 0 0 0 0.3603 9.9201 0.8139 C 0 0 0 0 0 0 0.5414 8.7393 1.4338 N 0 0 0 0 0 0 1.7597 7.9540 1.3275 C 0 0 0 0 0 0 1.4664 6.5365 0.8380 C 0 0 0 0 0 0 0.2953 6.1713 0.7036 O 0 0 0 0 0 0 2.5245 5.7625 0.5638 N 0 0 0 0 0 0 2.4100 4.4040 0.2281 N 0 0 0 0 0 0 2.0724 4.0073 -1.0737 C 0 0 0 0 0 0 1.8394 2.7155 -1.3830 C 0 0 0 0 0 0 1.9451 1.6546 -0.3637 C 0 0 0 0 0 0 1.6953 0.4927 -0.6833 O 0 0 0 0 0 0 2.3785 2.0833 1.0050 C 0 0 0 0 0 0 2.5873 3.4151 1.2069 C 0 0 0 0 0 0 3.0070 3.9540 2.3709 O 0 0 0 0 0 0 2.5794 1.0828 2.1054 C 0 0 0 0 0 0 2.9727 1.4220 3.2254 O 0 0 0 0 0 0 2.3112 -0.4095 1.9166 C 0 0 0 0 0 0 1.9902 5.0889 -2.1440 C 0 0 0 0 0 0 -1.5394 8.8453 -0.5204 C 0 0 0 0 0 0 3.1315 10.4968 1.8250 H 0 0 0 0 0 0 2.5128 11.9908 2.5340 H 0 0 0 0 0 0 1.8749 10.4419 3.0707 H 0 0 0 0 0 0 1.5781 13.1205 0.6556 H 0 0 0 0 0 0 -0.1845 13.2960 -1.0741 H 0 0 0 0 0 0 -1.6135 11.3438 -1.5998 H 0 0 0 0 0 0 -0.2231 8.0906 1.2645 H 0 0 0 0 0 0 2.2382 7.9018 2.3059 H 0 0 0 0 0 0 2.4604 8.4284 0.6384 H 0 0 0 0 0 0 3.4643 6.0689 0.7543 H 0 0 0 0 0 0 1.5767 2.4201 -2.3877 H 0 0 0 0 0 0 3.0880 3.2389 2.9981 H 0 0 0 0 0 0 2.9615 -0.8211 1.1451 H 0 0 0 0 0 0 2.4991 -0.9498 2.8443 H 0 0 0 0 0 0 1.2734 -0.5782 1.6293 H 0 0 0 0 0 0 2.7572 5.8533 -2.0190 H 0 0 0 0 0 0 2.1236 4.6629 -3.1387 H 0 0 0 0 0 0 1.0121 5.5707 -2.1134 H 0 0 0 0 0 0 -2.0539 8.4741 0.3662 H 0 0 0 0 0 0 -2.2960 9.1150 -1.2570 H 0 0 0 0 0 0 -0.9395 8.0354 -0.9368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC01468101 > -16.4481 > 5.98431e-05 > 1 > ZINC01468101-818 $$$$ ZINC01468985 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9056 2.2241 -2.2038 C 0 0 0 0 0 0 -0.9153 3.5745 -1.8032 C 0 0 0 0 0 0 -0.1113 4.0042 -0.7217 C 0 0 0 0 0 0 0.7192 3.0709 -0.0668 C 0 0 0 0 0 0 0.7291 1.7211 -0.4669 C 0 0 0 0 0 0 -0.0863 1.2954 -1.5339 C 0 0 0 0 0 0 1.5310 0.8349 0.1882 O 0 0 0 0 0 0 -0.1010 5.4106 -0.2777 C 0 0 0 0 0 0 -1.1415 6.1311 -0.0291 N 0 0 0 0 0 0 -2.3750 5.5625 -0.0500 N 0 0 0 0 0 0 -3.5283 6.2336 0.0904 C 0 0 0 0 0 0 -3.5966 7.4591 0.1715 O 0 0 0 0 0 0 -4.7553 5.4077 0.0620 C 0 0 0 0 0 0 -6.0016 5.8654 -0.2486 C 0 0 0 0 0 0 -6.8221 4.6994 -0.1508 C 0 0 0 0 0 0 -6.1109 3.6256 0.2039 N 0 0 0 0 0 0 -4.8447 4.0657 0.3412 N 0 0 0 0 0 0 -4.1011 3.4639 0.6654 H 0 0 0 0 0 0 -8.2698 4.5832 -0.3857 C 0 0 0 0 0 0 -9.0318 5.7386 -0.7145 C 0 0 0 0 0 0 -10.4242 5.6570 -0.9475 C 0 0 0 0 0 0 -11.0314 4.3970 -0.8441 C 0 0 0 0 0 0 -10.3046 3.2697 -0.5262 C 0 0 0 0 0 0 -8.9222 3.3260 -0.2905 C 0 0 0 0 0 0 -11.1294 2.1923 -0.4921 O 0 0 0 0 0 0 -12.4105 2.6800 -0.7980 C 0 0 0 0 0 0 -12.3352 4.0650 -1.0195 O 0 0 0 0 0 0 -1.5207 1.9014 -3.0319 H 0 0 0 0 0 0 -1.5311 4.2830 -2.3410 H 0 0 0 0 0 0 1.3489 3.3838 0.7544 H 0 0 0 0 0 0 -0.0863 0.2627 -1.8521 H 0 0 0 0 0 0 1.5006 -0.0458 -0.1538 H 0 0 0 0 0 0 0.8770 5.8739 -0.1403 H 0 0 0 0 0 0 -2.3908 4.5686 -0.2086 H 0 0 0 0 0 0 -6.2704 6.8784 -0.5076 H 0 0 0 0 0 0 -8.5503 6.7017 -0.7886 H 0 0 0 0 0 0 -11.0046 6.5328 -1.1962 H 0 0 0 0 0 0 -8.3761 2.4280 -0.0427 H 0 0 0 0 0 0 -12.7852 2.1857 -1.6950 H 0 0 0 0 0 0 -13.0860 2.4789 0.0342 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01468985 > 35.1841 > 9.62313e-05 > 1 > ZINC01468985-819 $$$$ ZINC01468985 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.7848 2.1396 -2.0586 C 0 0 0 0 0 0 -0.8542 3.4938 -1.6774 C 0 0 0 0 0 0 -0.0779 3.9737 -0.5961 C 0 0 0 0 0 0 0.7877 3.0837 0.0748 C 0 0 0 0 0 0 0.8587 1.7304 -0.3067 C 0 0 0 0 0 0 0.0690 1.2556 -1.3720 C 0 0 0 0 0 0 1.6963 0.8880 0.3622 O 0 0 0 0 0 0 -0.1130 5.3869 -0.1695 C 0 0 0 0 0 0 -1.1643 6.1194 -0.0210 N 0 0 0 0 0 0 -2.3990 5.5661 -0.1464 N 0 0 0 0 0 0 -3.5607 6.2266 -0.0863 C 0 0 0 0 0 0 -3.6763 7.4368 0.1153 O 0 0 0 0 0 0 -4.7513 5.3324 -0.2950 C 0 0 0 0 0 0 -6.0787 5.8463 -0.2083 C 0 0 0 0 0 0 -6.8790 4.7639 -0.4470 C 0 0 0 0 0 0 -6.0338 3.6973 -0.6659 N 0 0 0 0 0 0 -4.7293 4.0297 -0.5772 N 0 0 0 0 0 0 -6.3335 2.7565 -0.8839 H 0 0 0 0 0 0 -8.3345 4.6362 -0.5014 C 0 0 0 0 0 0 -9.1413 5.8013 -0.6145 C 0 0 0 0 0 0 -10.5515 5.7180 -0.6729 C 0 0 0 0 0 0 -11.1323 4.4431 -0.6141 C 0 0 0 0 0 0 -10.3628 3.3054 -0.5024 C 0 0 0 0 0 0 -8.9618 3.3644 -0.4429 C 0 0 0 0 0 0 -11.1680 2.2137 -0.4633 O 0 0 0 0 0 0 -12.4823 2.7029 -0.5524 C 0 0 0 0 0 0 -12.4452 4.1037 -0.6497 O 0 0 0 0 0 0 -1.3844 1.7810 -2.8828 H 0 0 0 0 0 0 -1.4989 4.1638 -2.2296 H 0 0 0 0 0 0 1.3981 3.4336 0.8954 H 0 0 0 0 0 0 0.1137 0.2198 -1.6754 H 0 0 0 0 0 0 1.6797 -0.0028 0.0478 H 0 0 0 0 0 0 0.8497 5.8497 0.0508 H 0 0 0 0 0 0 -2.4554 4.5690 -0.3068 H 0 0 0 0 0 0 -6.3735 6.8631 0.0055 H 0 0 0 0 0 0 -8.6746 6.7743 -0.6618 H 0 0 0 0 0 0 -11.1636 6.6034 -0.7599 H 0 0 0 0 0 0 -8.3950 2.4521 -0.3442 H 0 0 0 0 0 0 -12.9695 2.2876 -1.4356 H 0 0 0 0 0 0 -13.0424 2.4132 0.3376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 35 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01468985 > 44.7479 > 7.77015e-05 > 1 > ZINC01468985-820 $$$$ ZINC01468986 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.9038 1.6170 -0.1969 C 0 0 0 0 0 0 -1.1779 2.9990 -0.2053 C 0 0 0 0 0 0 -0.1390 3.9354 0.0073 C 0 0 0 0 0 0 1.1741 3.4659 0.2278 C 0 0 0 0 0 0 1.4479 2.0851 0.2360 C 0 0 0 0 0 0 0.4088 1.1583 0.0236 C 0 0 0 0 0 0 2.7243 1.6569 0.4508 O 0 0 0 0 0 0 -0.3909 5.3846 0.0047 C 0 0 0 0 0 0 -1.5619 5.8747 -0.1976 N 0 0 0 0 0 0 -1.6888 7.2241 -0.1805 N 0 0 0 0 0 0 -2.8573 7.8702 -0.3240 C 0 0 0 0 0 0 -3.9432 7.2970 -0.4065 O 0 0 0 0 0 0 -2.7857 9.3479 -0.3068 C 0 0 0 0 0 0 -3.8198 10.1784 0.0101 C 0 0 0 0 0 0 -3.2526 11.4844 -0.1130 C 0 0 0 0 0 0 -1.9721 11.4307 -0.4896 N 0 0 0 0 0 0 -1.6914 10.1187 -0.6141 N 0 0 0 0 0 0 -0.7966 9.7932 -0.9500 H 0 0 0 0 0 0 -3.9028 12.7842 0.1160 C 0 0 0 0 0 0 -5.2792 12.8381 0.4711 C 0 0 0 0 0 0 -5.9301 14.0726 0.6989 C 0 0 0 0 0 0 -5.1730 15.2454 0.5633 C 0 0 0 0 0 0 -3.8386 15.2071 0.2198 C 0 0 0 0 0 0 -3.1714 13.9942 -0.0112 C 0 0 0 0 0 0 -3.3494 16.4716 0.1575 O 0 0 0 0 0 0 -4.4264 17.3158 0.4735 C 0 0 0 0 0 0 -5.5652 16.5339 0.7276 O 0 0 0 0 0 0 -1.7038 0.9095 -0.3599 H 0 0 0 0 0 0 -2.1920 3.3347 -0.3756 H 0 0 0 0 0 0 1.9840 4.1616 0.3930 H 0 0 0 0 0 0 0.6044 0.0958 0.0273 H 0 0 0 0 0 0 2.8197 0.7167 0.4439 H 0 0 0 0 0 0 0.4588 6.0459 0.1831 H 0 0 0 0 0 0 -0.8466 7.7474 -0.0118 H 0 0 0 0 0 0 -4.8207 9.8847 0.2882 H 0 0 0 0 0 0 -5.8489 11.9267 0.5701 H 0 0 0 0 0 0 -6.9749 14.1159 0.9677 H 0 0 0 0 0 0 -2.1253 13.9918 -0.2793 H 0 0 0 0 0 0 -4.1817 17.9046 1.3583 H 0 0 0 0 0 0 -4.6225 17.9864 -0.3639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01468986 > 30.6926 > 6.34251e-05 > 1 > ZINC01468986-821 $$$$ ZINC01468986 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.8825 1.5893 0.1288 C 0 0 0 0 0 0 -1.1781 2.9667 0.1178 C 0 0 0 0 0 0 -0.1449 3.9188 -0.0480 C 0 0 0 0 0 0 1.1846 3.4694 -0.2019 C 0 0 0 0 0 0 1.4801 2.0929 -0.1908 C 0 0 0 0 0 0 0.4464 1.1506 -0.0254 C 0 0 0 0 0 0 2.7718 1.6831 -0.3413 O 0 0 0 0 0 0 -0.4196 5.3637 -0.0640 C 0 0 0 0 0 0 -1.6072 5.8360 0.0707 N 0 0 0 0 0 0 -1.7416 7.1850 0.0402 N 0 0 0 0 0 0 -2.8966 7.8499 0.1637 C 0 0 0 0 0 0 -3.9999 7.3235 0.3226 O 0 0 0 0 0 0 -2.7260 9.3420 0.0894 C 0 0 0 0 0 0 -3.8474 10.2153 0.2060 C 0 0 0 0 0 0 -3.3151 11.4697 0.0962 C 0 0 0 0 0 0 -1.9586 11.3012 -0.0807 N 0 0 0 0 0 0 -1.5832 10.0053 -0.0856 N 0 0 0 0 0 0 -1.2935 12.0521 -0.2092 H 0 0 0 0 0 0 -3.9449 12.7889 0.1281 C 0 0 0 0 0 0 -5.3529 12.9027 -0.0326 C 0 0 0 0 0 0 -5.9976 14.1608 -0.0104 C 0 0 0 0 0 0 -5.2002 15.2988 0.1775 C 0 0 0 0 0 0 -3.8347 15.2034 0.3365 C 0 0 0 0 0 0 -3.1738 13.9653 0.3178 C 0 0 0 0 0 0 -3.3084 16.4431 0.5022 O 0 0 0 0 0 0 -4.3949 17.3323 0.4435 C 0 0 0 0 0 0 -5.5762 16.6008 0.2370 O 0 0 0 0 0 0 -1.6785 0.8701 0.2560 H 0 0 0 0 0 0 -2.2039 3.2882 0.2374 H 0 0 0 0 0 0 1.9898 4.1785 -0.3298 H 0 0 0 0 0 0 0.6584 0.0915 -0.0149 H 0 0 0 0 0 0 2.8802 0.7447 -0.3218 H 0 0 0 0 0 0 0.4275 6.0393 -0.1960 H 0 0 0 0 0 0 -0.9117 7.7484 -0.0857 H 0 0 0 0 0 0 -4.8805 9.9367 0.3535 H 0 0 0 0 0 0 -5.9494 12.0143 -0.1798 H 0 0 0 0 0 0 -7.0670 14.2465 -0.1337 H 0 0 0 0 0 0 -2.1048 13.9312 0.4567 H 0 0 0 0 0 0 -4.4667 17.8856 1.3808 H 0 0 0 0 0 0 -4.2507 18.0342 -0.3789 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 35 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC01468986 > 39.7511 > 0.000151638 > 1 > ZINC01468986-822 $$$$ ZINC01468998 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.2666 0.9154 -0.4092 C 0 0 0 0 0 0 1.0512 1.4115 -0.4516 C 0 0 0 0 0 0 1.3006 2.7749 -0.2111 C 0 0 0 0 0 0 0.2306 3.6455 0.0724 C 0 0 0 0 0 0 -1.0872 3.1491 0.1149 C 0 0 0 0 0 0 -1.3471 1.7792 -0.1255 C 0 0 0 0 0 0 -2.7135 1.2339 -0.0872 C 0 0 0 0 0 0 -3.7354 1.9697 0.1709 N 0 0 0 0 0 0 -4.9526 1.3733 0.1831 N 0 0 0 0 0 0 -6.1076 2.0291 0.3818 C 0 0 0 0 0 0 -6.1818 3.2523 0.4937 O 0 0 0 0 0 0 -7.3308 1.1969 0.3883 C 0 0 0 0 0 0 -8.5882 1.6504 0.1185 C 0 0 0 0 0 0 -9.4019 0.4825 0.2463 C 0 0 0 0 0 0 -8.6763 -0.5879 0.5814 N 0 0 0 0 0 0 -7.4075 -0.1440 0.6745 N 0 0 0 0 0 0 -6.6529 -0.7426 0.9776 H 0 0 0 0 0 0 -10.8563 0.3619 0.0603 C 0 0 0 0 0 0 -11.6316 1.5135 -0.2499 C 0 0 0 0 0 0 -13.0307 1.4276 -0.4358 C 0 0 0 0 0 0 -13.6312 0.1670 -0.3043 C 0 0 0 0 0 0 -12.8917 -0.9568 -0.0040 C 0 0 0 0 0 0 -11.5023 -0.8961 0.1849 C 0 0 0 0 0 0 -13.7124 -2.0356 0.0644 O 0 0 0 0 0 0 -15.0040 -1.5528 -0.2027 C 0 0 0 0 0 0 -14.9395 -0.1688 -0.4340 O 0 0 0 0 0 0 2.5801 3.2405 -0.2555 O 0 0 0 0 0 0 -0.4371 -0.1345 -0.5971 H 0 0 0 0 0 0 1.8736 0.7454 -0.6693 H 0 0 0 0 0 0 0.4049 4.6949 0.2589 H 0 0 0 0 0 0 -1.8982 3.8300 0.3333 H 0 0 0 0 0 0 -2.8394 0.1687 -0.2882 H 0 0 0 0 0 0 -4.9664 0.3858 -0.0080 H 0 0 0 0 0 0 -8.8687 2.6621 -0.1329 H 0 0 0 0 0 0 -11.1550 2.4771 -0.3463 H 0 0 0 0 0 0 -13.6212 2.3005 -0.6706 H 0 0 0 0 0 0 -10.9462 -1.7915 0.4196 H 0 0 0 0 0 0 -15.4059 -2.0529 -1.0846 H 0 0 0 0 0 0 -15.6519 -1.7510 0.6518 H 0 0 0 0 0 0 2.6572 4.1667 -0.0858 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC01468998 > 29.016 > 0.000102915 > 1 > ZINC01468998-823 $$$$ ZINC01468998 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.2499 0.8934 0.1226 C 0 0 0 0 0 0 1.0763 1.3668 0.0835 C 0 0 0 0 0 0 1.3309 2.7411 -0.0759 C 0 0 0 0 0 0 0.2578 3.6451 -0.1966 C 0 0 0 0 0 0 -1.0683 3.1712 -0.1575 C 0 0 0 0 0 0 -1.3336 1.7907 0.0026 C 0 0 0 0 0 0 -2.7086 1.2684 0.0468 C 0 0 0 0 0 0 -3.7350 2.0348 -0.0567 N 0 0 0 0 0 0 -4.9545 1.4442 -0.0025 N 0 0 0 0 0 0 -6.1272 2.0829 -0.0925 C 0 0 0 0 0 0 -6.2580 3.3000 -0.2374 O 0 0 0 0 0 0 -7.3084 1.1572 0.0016 C 0 0 0 0 0 0 -8.6412 1.6581 -0.0789 C 0 0 0 0 0 0 -9.4300 0.5479 0.0398 C 0 0 0 0 0 0 -8.5737 -0.5222 0.1868 N 0 0 0 0 0 0 -7.2728 -0.1652 0.1640 N 0 0 0 0 0 0 -8.8637 -1.4827 0.3136 H 0 0 0 0 0 0 -10.8843 0.3957 0.0411 C 0 0 0 0 0 0 -11.7128 1.5352 0.2320 C 0 0 0 0 0 0 -13.1224 1.4276 0.2423 C 0 0 0 0 0 0 -13.6806 0.1549 0.0560 C 0 0 0 0 0 0 -12.8899 -0.9579 -0.1322 C 0 0 0 0 0 0 -11.4889 -0.8747 -0.1460 C 0 0 0 0 0 0 -13.6758 -2.0530 -0.2894 O 0 0 0 0 0 0 -14.9999 -1.5919 -0.1949 C 0 0 0 0 0 0 -14.9882 -0.2044 0.0242 O 0 0 0 0 0 0 2.6184 3.1853 -0.1121 O 0 0 0 0 0 0 -0.4261 -0.1653 0.2457 H 0 0 0 0 0 0 1.9007 0.6746 0.1760 H 0 0 0 0 0 0 0.4357 4.7031 -0.3196 H 0 0 0 0 0 0 -1.8824 3.8765 -0.2513 H 0 0 0 0 0 0 -2.8385 0.1919 0.1724 H 0 0 0 0 0 0 -4.9992 0.4412 0.1155 H 0 0 0 0 0 0 -8.9468 2.6858 -0.2099 H 0 0 0 0 0 0 -11.2635 2.5066 0.3775 H 0 0 0 0 0 0 -13.7511 2.2934 0.3886 H 0 0 0 0 0 0 -10.9049 -1.7670 -0.3071 H 0 0 0 0 0 0 -15.5313 -1.8111 -1.1219 H 0 0 0 0 0 0 -15.5034 -2.0892 0.6351 H 0 0 0 0 0 0 2.6965 4.1203 -0.2219 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 34 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC01468998 > 37.9033 > 0.000135707 > 1 > ZINC01468998-824 $$$$ ZINC01472306 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.3282 1.7450 -1.2387 C 0 0 0 0 0 0 2.0601 1.2685 -0.8214 O 0 0 0 0 0 0 1.0173 2.1018 -0.8410 C 0 0 0 0 0 0 1.0754 3.2775 -1.1954 O 0 0 0 0 0 0 -0.0890 1.4011 -0.3924 N 0 0 0 0 0 0 -1.4213 1.8589 -0.2206 C 0 0 0 0 0 0 -1.9105 3.0714 -0.7681 C 0 0 0 0 0 0 -3.2510 3.4535 -0.5620 C 0 0 0 0 0 0 -4.1065 2.6257 0.1882 C 0 0 0 0 0 0 -3.6357 1.4147 0.7273 C 0 0 0 0 0 0 -2.2958 1.0321 0.5191 C 0 0 0 0 0 0 -5.8068 3.1135 0.4780 S 0 0 0 0 0 0 -6.1392 4.2952 -0.3310 O 0 0 0 0 0 0 -6.6586 1.9158 0.4777 O 0 0 0 0 0 0 -5.8040 3.6397 2.1188 N 0 0 0 0 0 0 -4.9439 4.4584 2.7498 C 0 0 0 0 0 0 -4.2709 5.5010 2.0616 C 0 0 0 0 0 0 -3.3618 6.3445 2.7360 C 0 0 0 0 0 0 -3.1470 6.1303 4.1074 C 0 0 0 0 0 0 -3.8121 5.1209 4.7900 C 0 0 0 0 0 0 -4.7203 4.2719 4.1343 C 0 0 0 0 0 0 -3.4266 5.0895 6.2436 C 0 0 0 0 0 0 -2.5712 6.3667 6.4257 C 0 0 0 0 0 0 -2.2313 6.9046 5.0147 C 0 0 0 0 0 0 3.2933 2.0845 -2.2748 H 0 0 0 0 0 0 3.6561 2.5756 -0.6121 H 0 0 0 0 0 0 4.0684 0.9486 -1.1650 H 0 0 0 0 0 0 0.1190 0.4550 -0.1174 H 0 0 0 0 0 0 -1.2824 3.7243 -1.3551 H 0 0 0 0 0 0 -3.6264 4.3777 -0.9765 H 0 0 0 0 0 0 -4.3077 0.7890 1.2960 H 0 0 0 0 0 0 -1.9457 0.1000 0.9381 H 0 0 0 0 0 0 -6.3896 3.0695 2.7050 H 0 0 0 0 0 0 -4.4536 5.6743 1.0115 H 0 0 0 0 0 0 -2.8505 7.1368 2.2092 H 0 0 0 0 0 0 -5.2242 3.4920 4.6859 H 0 0 0 0 0 0 -4.3050 5.0860 6.8899 H 0 0 0 0 0 0 -2.8425 4.1903 6.4422 H 0 0 0 0 0 0 -3.1799 7.1139 6.9365 H 0 0 0 0 0 0 -1.6870 6.2021 7.0419 H 0 0 0 0 0 0 -1.1956 6.6918 4.7475 H 0 0 0 0 0 0 -2.4005 7.9787 4.9300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01472306 > -16.948 > 4.71593e-05 > 1 > ZINC01472306-825 $$$$ ZINC01472307 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2595 3.1308 -8.5286 C 0 0 0 0 0 0 2.4958 3.3022 -7.0344 C 0 0 0 0 0 0 1.9561 4.2335 -6.4441 O 0 0 0 0 0 0 3.2873 2.3822 -6.4565 N 0 0 0 0 0 0 3.6922 2.2774 -5.0979 C 0 0 0 0 0 0 3.6995 3.3729 -4.1980 C 0 0 0 0 0 0 4.1301 3.1976 -2.8679 C 0 0 0 0 0 0 4.5619 1.9309 -2.4347 C 0 0 0 0 0 0 4.5742 0.8386 -3.3221 C 0 0 0 0 0 0 4.1441 1.0150 -4.6523 C 0 0 0 0 0 0 5.0805 1.7113 -0.7335 S 0 0 0 0 0 0 5.7399 2.9383 -0.2655 O 0 0 0 0 0 0 5.7024 0.3897 -0.5639 O 0 0 0 0 0 0 3.5933 1.6595 0.1336 N 0 0 0 0 0 0 2.4749 0.9712 -0.1534 C 0 0 0 0 0 0 2.5326 -0.3241 -0.7296 C 0 0 0 0 0 0 1.3506 -1.0326 -1.0365 C 0 0 0 0 0 0 0.1172 -0.4238 -0.7522 C 0 0 0 0 0 0 0.0541 0.8385 -0.1776 C 0 0 0 0 0 0 1.2204 1.5568 0.1371 C 0 0 0 0 0 0 -1.3682 1.2780 0.0377 C 0 0 0 0 0 0 -2.2025 0.1896 -0.6800 C 0 0 0 0 0 0 -1.2539 -0.9927 -0.9933 C 0 0 0 0 0 0 1.7516 2.1881 -8.7311 H 0 0 0 0 0 0 1.6351 3.9403 -8.9082 H 0 0 0 0 0 0 3.2042 3.1492 -9.0720 H 0 0 0 0 0 0 3.5928 1.6378 -7.0620 H 0 0 0 0 0 0 3.3846 4.3588 -4.5072 H 0 0 0 0 0 0 4.1333 4.0279 -2.1770 H 0 0 0 0 0 0 4.9109 -0.1274 -2.9751 H 0 0 0 0 0 0 4.1563 0.1670 -5.3214 H 0 0 0 0 0 0 3.4772 2.4623 0.7286 H 0 0 0 0 0 0 3.4846 -0.7931 -0.9296 H 0 0 0 0 0 0 1.3967 -2.0195 -1.4728 H 0 0 0 0 0 0 1.1462 2.5386 0.5812 H 0 0 0 0 0 0 -1.5808 1.2990 1.1071 H 0 0 0 0 0 0 -1.5460 2.2723 -0.3738 H 0 0 0 0 0 0 -2.5564 0.6014 -1.6259 H 0 0 0 0 0 0 -3.0848 -0.1115 -0.1147 H 0 0 0 0 0 0 -1.3638 -1.3501 -2.0178 H 0 0 0 0 0 0 -1.4221 -1.8272 -0.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC01472307 > -7.69973 > 0.000121933 > 1 > ZINC01472307-826 $$$$ ZINC01475243 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.0665 4.9276 -1.8370 C 0 0 0 0 0 0 -10.0396 3.8821 -1.8512 N 0 0 0 0 0 0 -9.6905 3.2449 -0.6374 C 0 0 0 0 0 0 -8.7416 2.2825 -0.6641 C 0 0 0 0 0 0 -8.0439 1.8961 -1.8885 C 0 0 0 0 0 0 -7.1374 1.0561 -1.8528 O 0 0 0 0 0 0 -8.4636 2.5480 -3.0105 N 0 0 0 0 0 0 -9.4363 3.5273 -3.0300 C 0 0 0 0 0 0 -9.7575 4.0790 -4.0865 O 0 0 0 0 0 0 -7.8291 2.2103 -4.2996 C 0 0 0 0 0 0 -8.5954 1.8087 0.6413 N 0 0 0 0 0 0 -9.4572 2.5580 1.3587 C 0 0 0 0 0 0 -10.1680 3.4409 0.6540 N 0 0 0 0 0 0 -7.7295 0.7606 1.1629 C 0 0 0 0 0 0 -6.3324 1.2938 1.4720 C 0 0 0 0 0 0 -6.0558 1.6624 2.6115 O 0 0 0 0 0 0 -5.4711 1.3387 0.4459 N 0 0 0 0 0 0 -4.2080 1.8110 0.5359 N 0 0 0 0 0 0 -3.5112 1.8355 -0.5441 C 0 0 0 0 0 0 -2.1184 2.3293 -0.5973 C 0 0 0 0 0 0 -1.4693 2.2920 -1.8529 C 0 0 0 0 0 0 -0.1430 2.7429 -1.9974 C 0 0 0 0 0 0 0.5543 3.2393 -0.8820 C 0 0 0 0 0 0 -0.0767 3.2833 0.3742 C 0 0 0 0 0 0 -1.4031 2.8341 0.5266 C 0 0 0 0 0 0 -1.9503 2.9078 1.7765 O 0 0 0 0 0 0 -10.6645 5.8634 -2.2278 H 0 0 0 0 0 0 -11.9138 4.6376 -2.4597 H 0 0 0 0 0 0 -11.4478 5.1288 -0.8358 H 0 0 0 0 0 0 -7.2857 3.0731 -4.6879 H 0 0 0 0 0 0 -7.1241 1.3791 -4.2565 H 0 0 0 0 0 0 -8.5852 1.9365 -5.0376 H 0 0 0 0 0 0 -9.5766 2.4462 2.4275 H 0 0 0 0 0 0 -7.6818 -0.0672 0.4553 H 0 0 0 0 0 0 -8.1678 0.3626 2.0792 H 0 0 0 0 0 0 -5.7838 1.0452 -0.4757 H 0 0 0 0 0 0 -3.9514 1.4794 -1.4776 H 0 0 0 0 0 0 -1.9861 1.9144 -2.7233 H 0 0 0 0 0 0 0.3397 2.7079 -2.9637 H 0 0 0 0 0 0 1.5721 3.5867 -0.9864 H 0 0 0 0 0 0 0.4593 3.6650 1.2314 H 0 0 0 0 0 0 -2.8460 2.5830 1.7891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 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 26 42 1 0 0 0 M END > ZINC01475243 > 9.41357 > 5.01959e-05 > 1 > ZINC01475243-827 $$$$ ZINC01475243 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -11.7302 4.8967 -1.2704 C 0 0 0 0 0 0 -10.7049 3.9178 -1.6536 N 0 0 0 0 0 0 -9.9639 3.2331 -0.6659 C 0 0 0 0 0 0 -9.0229 2.3333 -1.0027 C 0 0 0 0 0 0 -8.7258 2.0671 -2.4438 C 0 0 0 0 0 0 -7.8352 1.2725 -2.7480 O 0 0 0 0 0 0 -9.4978 2.7626 -3.3285 N 0 0 0 0 0 0 -10.4706 3.6727 -2.9803 C 0 0 0 0 0 0 -11.1274 4.2665 -3.8335 O 0 0 0 0 0 0 -9.2793 2.5455 -4.7728 C 0 0 0 0 0 0 -8.4646 1.8495 0.1563 N 0 0 0 0 0 0 -9.0588 2.4734 1.1995 C 0 0 0 0 0 0 -7.3603 0.8837 0.3481 C 0 0 0 0 0 0 -6.0625 1.6047 0.7245 C 0 0 0 0 0 0 -6.1126 2.4973 1.5722 O 0 0 0 0 0 0 -4.9393 1.2467 0.0868 N 0 0 0 0 0 0 -3.7479 1.8482 0.3066 N 0 0 0 0 0 0 -2.7242 1.4256 -0.3480 C 0 0 0 0 0 0 -1.3739 2.0124 -0.2000 C 0 0 0 0 0 0 -0.3327 1.4369 -0.9644 C 0 0 0 0 0 0 0.9826 1.9342 -0.8882 C 0 0 0 0 0 0 1.2747 3.0190 -0.0431 C 0 0 0 0 0 0 0.2511 3.6036 0.7240 C 0 0 0 0 0 0 -1.0667 3.1112 0.6539 C 0 0 0 0 0 0 -2.0099 3.7276 1.4273 O 0 0 0 0 0 0 -11.4856 5.8830 -1.6708 H 0 0 0 0 0 0 -12.7035 4.6119 -1.6761 H 0 0 0 0 0 0 -11.8467 5.0020 -0.1927 H 0 0 0 0 0 0 -10.2046 2.2291 -5.2582 H 0 0 0 0 0 0 -8.9575 3.4719 -5.2521 H 0 0 0 0 0 0 -8.5298 1.7898 -5.0138 H 0 0 0 0 0 0 -8.7945 2.3466 2.2420 H 0 0 0 0 0 0 -7.2338 0.2770 -0.5480 H 0 0 0 0 0 0 -7.6328 0.2015 1.1550 H 0 0 0 0 0 0 -4.9463 0.5101 -0.6046 H 0 0 0 0 0 0 -2.8346 0.5974 -1.0501 H 0 0 0 0 0 0 -0.5316 0.6024 -1.6212 H 0 0 0 0 0 0 1.7689 1.4837 -1.4776 H 0 0 0 0 0 0 2.2827 3.4041 0.0194 H 0 0 0 0 0 0 0.4780 4.4368 1.3737 H 0 0 0 0 0 0 -2.8578 3.3053 1.3420 H 0 0 0 0 0 0 -9.9845 3.3207 0.7022 N 0 3 0 0 0 0 -10.5618 3.9392 1.2612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 42 2 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 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01475243 > 47.7599 > 6.44243e-05 > 1 > ZINC01475243-828 $$$$ ZINC01475794 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.1954 4.4968 0.2071 C 0 0 0 0 0 0 3.1914 3.7646 -0.6727 C 0 0 0 0 0 0 3.3065 3.8297 -1.8934 O 0 0 0 0 0 0 2.2237 3.0969 -0.0216 N 0 0 0 0 0 0 1.1491 2.3208 -0.5397 C 0 0 0 0 0 0 1.0915 1.8401 -1.8694 C 0 0 0 0 0 0 -0.0043 1.0671 -2.2948 C 0 0 0 0 0 0 -1.0448 0.7583 -1.3999 C 0 0 0 0 0 0 -0.9986 1.2132 -0.0661 C 0 0 0 0 0 0 0.1041 1.9980 0.3532 C 0 0 0 0 0 0 -2.0917 0.8580 0.7719 N 0 0 0 0 0 0 -2.2602 1.0071 2.0987 C 0 0 0 0 0 0 -1.4421 1.5176 2.8615 O 0 0 0 0 0 0 -3.5904 0.5015 2.6634 C 0 0 0 0 0 0 -4.1713 -0.4160 1.7397 O 0 0 0 0 0 0 -5.5415 -0.5414 1.7366 C 0 0 0 0 0 0 -6.2874 -0.4579 2.9379 C 0 0 0 0 0 0 -7.6841 -0.6256 2.9291 C 0 0 0 0 0 0 -8.3517 -0.8873 1.7207 C 0 0 0 0 0 0 -7.6188 -0.9794 0.5229 C 0 0 0 0 0 0 -6.2144 -0.8062 0.5115 C 0 0 0 0 0 0 -5.4886 -0.8940 -0.7761 N 0 3 0 0 0 0 -6.0080 -1.5391 -1.6815 O 0 0 0 0 0 0 -4.4187 -0.3013 -0.9005 O 0 5 0 0 0 0 3.6963 5.2596 0.8045 H 0 0 0 0 0 0 4.7020 3.7992 0.8738 H 0 0 0 0 0 0 4.9506 4.9877 -0.4076 H 0 0 0 0 0 0 2.2380 3.1910 0.9813 H 0 0 0 0 0 0 1.8765 2.0460 -2.5815 H 0 0 0 0 0 0 -0.0439 0.7084 -3.3129 H 0 0 0 0 0 0 -1.8771 0.1634 -1.7491 H 0 0 0 0 0 0 0.1615 2.3729 1.3624 H 0 0 0 0 0 0 -2.8616 0.3825 0.3148 H 0 0 0 0 0 0 -3.4175 0.0104 3.6218 H 0 0 0 0 0 0 -4.2336 1.3668 2.8327 H 0 0 0 0 0 0 -5.7968 -0.2819 3.8839 H 0 0 0 0 0 0 -8.2424 -0.5619 3.8526 H 0 0 0 0 0 0 -9.4245 -1.0207 1.7115 H 0 0 0 0 0 0 -8.1412 -1.1800 -0.4018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01475794 > 23.0882 > 0.000155511 > 1 > ZINC01475794-829 $$$$ ZINC01475798 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.7570 1.7245 1.5968 C 0 0 0 0 0 0 0.2654 2.0277 1.5595 C 0 0 0 0 0 0 -0.4430 1.6681 2.4954 O 0 0 0 0 0 0 -0.1680 2.7010 0.4800 N 0 0 0 0 0 0 -1.4863 3.1210 0.1533 C 0 0 0 0 0 0 -1.6212 4.1455 -0.8057 C 0 0 0 0 0 0 -2.8941 4.6038 -1.1950 C 0 0 0 0 0 0 -4.0630 4.0306 -0.6396 C 0 0 0 0 0 0 -3.9265 3.0012 0.3144 C 0 0 0 0 0 0 -2.6539 2.5448 0.7060 C 0 0 0 0 0 0 -5.3853 4.4439 -0.9613 N 0 0 0 0 0 0 -5.8234 5.2530 -1.9434 C 0 0 0 0 0 0 -5.1085 5.7649 -2.8011 O 0 0 0 0 0 0 -7.3290 5.5286 -1.9837 C 0 0 0 0 0 0 -8.1326 5.6197 -0.3502 S 0 0 0 0 0 0 -7.1823 6.7731 0.6058 C 0 0 0 0 0 0 -6.9559 8.0565 0.0645 C 0 0 0 0 0 0 -6.2334 9.0218 0.7897 C 0 0 0 0 0 0 -5.7380 8.7118 2.0686 C 0 0 0 0 0 0 -5.9617 7.4337 2.6151 C 0 0 0 0 0 0 -6.6743 6.4483 1.8942 C 0 0 0 0 0 0 -6.8542 5.1203 2.5096 N 0 3 0 0 0 0 -7.1610 5.0853 3.6967 O 0 0 0 0 0 0 -6.6358 4.1217 1.8292 O 0 5 0 0 0 0 2.3356 2.6479 1.6150 H 0 0 0 0 0 0 2.0044 1.1518 2.4912 H 0 0 0 0 0 0 2.0517 1.1377 0.7269 H 0 0 0 0 0 0 0.5498 2.9861 -0.1659 H 0 0 0 0 0 0 -0.7486 4.6016 -1.2493 H 0 0 0 0 0 0 -2.9414 5.4024 -1.9188 H 0 0 0 0 0 0 -4.7992 2.5435 0.7578 H 0 0 0 0 0 0 -2.5999 1.7445 1.4289 H 0 0 0 0 0 0 -6.1120 4.0851 -0.3546 H 0 0 0 0 0 0 -7.5006 6.4662 -2.5130 H 0 0 0 0 0 0 -7.8103 4.7470 -2.5715 H 0 0 0 0 0 0 -7.3445 8.3103 -0.9110 H 0 0 0 0 0 0 -6.0650 10.0019 0.3660 H 0 0 0 0 0 0 -5.1859 9.4524 2.6303 H 0 0 0 0 0 0 -5.5759 7.1970 3.5967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01475798 > 10.2933 > 8.53072e-05 > 1 > ZINC01475798-830 $$$$ ZINC01485420 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1051 -1.7657 1.0066 C 0 0 0 0 0 0 -3.5707 -0.4040 0.6916 C 0 0 0 0 0 0 -4.2541 0.7847 0.6302 C 0 0 0 0 0 0 -3.3082 1.7504 0.2979 N 0 0 0 0 0 0 -3.4115 3.0975 0.1009 C 0 0 0 0 0 0 -2.2899 3.8301 -0.2191 C 0 0 0 0 0 0 -1.0297 3.1975 -0.3446 C 0 0 0 0 0 0 -0.9144 1.8377 -0.1480 C 0 0 0 0 0 0 -2.0704 1.0712 0.1802 C 0 0 0 0 0 0 -2.2213 -0.2308 0.4210 N 0 0 0 0 0 0 0.2618 1.1838 -0.2537 N 0 0 0 0 0 0 1.5593 1.6945 -0.6830 C 0 0 0 0 0 0 2.7217 0.7243 -0.4865 C 0 0 0 0 0 0 3.0105 0.1565 0.7855 C 0 0 0 0 0 0 4.1100 -0.7261 0.9188 C 0 0 0 0 0 0 4.9245 -1.0252 -0.1884 C 0 0 0 0 0 0 4.6496 -0.4473 -1.4400 C 0 0 0 0 0 0 3.5565 0.4246 -1.5889 C 0 0 0 0 0 0 3.3184 0.9769 -2.8032 F 0 0 0 0 0 0 2.1558 0.4767 1.8761 N 0 0 0 0 0 0 2.3564 0.3098 3.2336 C 0 0 0 0 0 0 3.3462 -0.1520 3.7997 O 0 0 0 0 0 0 1.2688 0.7586 3.8647 O 0 0 0 0 0 0 1.2184 0.6934 5.2788 C 0 0 0 0 0 0 -5.7002 1.0715 0.8770 C 0 0 0 0 0 0 -6.3006 1.7744 -0.1884 O 0 0 0 0 0 0 -4.8760 -2.0585 0.2940 H 0 0 0 0 0 0 -3.3206 -2.5222 0.9689 H 0 0 0 0 0 0 -4.5423 -1.7960 2.0043 H 0 0 0 0 0 0 -4.4047 3.5236 0.1922 H 0 0 0 0 0 0 -2.3763 4.9003 -0.3842 H 0 0 0 0 0 0 -0.1595 3.7928 -0.6015 H 0 0 0 0 0 0 0.1617 0.1719 -0.1983 H 0 0 0 0 0 0 1.4865 1.9833 -1.7323 H 0 0 0 0 0 0 1.7949 2.6025 -0.1267 H 0 0 0 0 0 0 4.3458 -1.1942 1.8628 H 0 0 0 0 0 0 5.7612 -1.6985 -0.0747 H 0 0 0 0 0 0 5.2756 -0.6701 -2.2914 H 0 0 0 0 0 0 1.2771 0.9184 1.6318 H 0 0 0 0 0 0 1.3054 -0.3382 5.6225 H 0 0 0 0 0 0 2.0256 1.2772 5.7231 H 0 0 0 0 0 0 0.2700 1.0938 5.6361 H 0 0 0 0 0 0 -6.2469 0.1397 1.0275 H 0 0 0 0 0 0 -5.8120 1.6511 1.7943 H 0 0 0 0 0 0 -7.2349 1.8118 -0.0413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01485420 > 23.0768 > 0.000101175 > 1 > ZINC01485420-831 $$$$ ZINC01485420 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5931 -1.2364 2.4843 C 0 0 0 0 0 0 -3.2052 -0.1657 1.5108 C 0 0 0 0 0 0 -4.0933 0.6080 0.7808 C 0 0 0 0 0 0 -3.2572 1.4328 0.0429 N 0 0 0 0 0 0 -3.6386 2.4063 -0.8575 C 0 0 0 0 0 0 -2.6498 3.1255 -1.5042 C 0 0 0 0 0 0 -1.2768 2.8586 -1.2392 C 0 0 0 0 0 0 -0.9300 1.8749 -0.3317 C 0 0 0 0 0 0 -1.9801 1.2013 0.2739 C 0 0 0 0 0 0 0.3395 1.5340 -0.0308 N 0 0 0 0 0 0 1.6050 2.1747 -0.3456 C 0 0 0 0 0 0 2.7573 1.1813 -0.3234 C 0 0 0 0 0 0 3.2466 0.6012 0.8823 C 0 0 0 0 0 0 4.3455 -0.2834 0.8363 C 0 0 0 0 0 0 4.9381 -0.6241 -0.3931 C 0 0 0 0 0 0 4.4454 -0.0684 -1.5870 C 0 0 0 0 0 0 3.3653 0.8318 -1.5529 C 0 0 0 0 0 0 2.9122 1.3636 -2.7141 F 0 0 0 0 0 0 2.7388 0.9316 2.1645 N 0 0 0 0 0 0 1.6312 0.3494 2.7499 C 0 0 0 0 0 0 0.6705 -0.1771 2.1735 O 0 0 0 0 0 0 1.7299 0.5136 4.0668 O 0 0 0 0 0 0 0.7214 -0.0046 4.9174 C 0 0 0 0 0 0 -5.5951 0.6098 0.7541 C 0 0 0 0 0 0 -6.1119 0.6007 -0.5591 O 0 0 0 0 0 0 -4.1476 -2.0355 1.9909 H 0 0 0 0 0 0 -2.7192 -1.6889 2.9537 H 0 0 0 0 0 0 -4.2237 -0.8395 3.2804 H 0 0 0 0 0 0 -4.7056 2.5384 -1.0237 H 0 0 0 0 0 0 -2.9244 3.8887 -2.2296 H 0 0 0 0 0 0 -0.5079 3.4177 -1.7638 H 0 0 0 0 0 0 0.4742 0.7529 0.6098 H 0 0 0 0 0 0 1.5616 2.6664 -1.3171 H 0 0 0 0 0 0 1.8081 2.9550 0.3896 H 0 0 0 0 0 0 4.7425 -0.7136 1.7454 H 0 0 0 0 0 0 5.7743 -1.3081 -0.4210 H 0 0 0 0 0 0 4.8991 -0.3250 -2.5335 H 0 0 0 0 0 0 3.4019 1.2814 2.8410 H 0 0 0 0 0 0 -0.2451 0.4505 4.6976 H 0 0 0 0 0 0 0.6333 -1.0857 4.8018 H 0 0 0 0 0 0 0.9687 0.2070 5.9577 H 0 0 0 0 0 0 -5.9808 -0.2651 1.2792 H 0 0 0 0 0 0 -5.9774 1.4839 1.2832 H 0 0 0 0 0 0 -7.0436 0.4247 -0.5225 H 0 0 0 0 0 0 -1.9076 0.2312 1.1785 N 0 3 0 0 0 0 -1.0307 -0.1311 1.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 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 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485420 > 34.1186 > 0.000129487 > 1 > ZINC01485420-832 $$$$ ZINC01485420 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -3.5931 -1.2364 2.4843 C 0 0 0 0 0 0 -3.2052 -0.1657 1.5108 C 0 0 0 0 0 0 -4.0933 0.6080 0.7808 C 0 0 0 0 0 0 -3.2572 1.4328 0.0429 N 0 0 0 0 0 0 -3.6386 2.4063 -0.8575 C 0 0 0 0 0 0 -2.6498 3.1255 -1.5042 C 0 0 0 0 0 0 -1.2768 2.8586 -1.2392 C 0 0 0 0 0 0 -0.9300 1.8749 -0.3317 C 0 0 0 0 0 0 -1.9801 1.2013 0.2739 C 0 0 0 0 0 0 0.3395 1.5340 -0.0308 N 0 0 0 0 0 0 1.6050 2.1747 -0.3456 C 0 0 0 0 0 0 2.7573 1.1813 -0.3234 C 0 0 0 0 0 0 3.2466 0.6012 0.8823 C 0 0 0 0 0 0 4.3455 -0.2834 0.8363 C 0 0 0 0 0 0 4.9381 -0.6241 -0.3931 C 0 0 0 0 0 0 4.4454 -0.0684 -1.5870 C 0 0 0 0 0 0 3.3653 0.8318 -1.5529 C 0 0 0 0 0 0 2.9122 1.3636 -2.7141 F 0 0 0 0 0 0 2.7388 0.9316 2.1645 N 0 0 0 0 0 0 1.6312 0.3494 2.7499 C 0 0 0 0 0 0 0.6705 -0.1771 2.1735 O 0 0 0 0 0 0 1.7299 0.5136 4.0668 O 0 0 0 0 0 0 0.7214 -0.0046 4.9174 C 0 0 0 0 0 0 -5.5951 0.6098 0.7541 C 0 0 0 0 0 0 -6.1119 0.6007 -0.5591 O 0 0 0 0 0 0 -4.1476 -2.0355 1.9909 H 0 0 0 0 0 0 -2.7192 -1.6889 2.9537 H 0 0 0 0 0 0 -4.2237 -0.8395 3.2804 H 0 0 0 0 0 0 -4.7056 2.5384 -1.0237 H 0 0 0 0 0 0 -2.9244 3.8887 -2.2296 H 0 0 0 0 0 0 -0.5079 3.4177 -1.7638 H 0 0 0 0 0 0 0.4742 0.7529 0.6098 H 0 0 0 0 0 0 1.5616 2.6664 -1.3171 H 0 0 0 0 0 0 1.8081 2.9550 0.3896 H 0 0 0 0 0 0 4.7425 -0.7136 1.7454 H 0 0 0 0 0 0 5.7743 -1.3081 -0.4210 H 0 0 0 0 0 0 4.8991 -0.3250 -2.5335 H 0 0 0 0 0 0 3.4019 1.2814 2.8410 H 0 0 0 0 0 0 -0.2451 0.4505 4.6976 H 0 0 0 0 0 0 0.6333 -1.0857 4.8018 H 0 0 0 0 0 0 0.9687 0.2070 5.9577 H 0 0 0 0 0 0 -5.9808 -0.2651 1.2792 H 0 0 0 0 0 0 -5.9774 1.4839 1.2832 H 0 0 0 0 0 0 -7.0436 0.4247 -0.5225 H 0 0 0 0 0 0 -1.9076 0.2312 1.1785 N 0 3 0 0 0 0 -1.0307 -0.1311 1.5571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 45 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 45 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 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 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC01485420 > 34.1186 > 0.000129487 > 1 > ZINC01485420-833 $$$$ ZINC01486508 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.7523 -4.0718 5.3885 C 0 0 0 0 0 0 -2.7301 -3.6318 4.3081 C 0 0 0 0 0 0 -2.4779 -2.7925 3.3847 N 0 0 0 0 0 0 -1.1503 -2.2416 3.4038 N 0 0 0 0 0 0 -0.8818 -1.5232 2.3596 C 0 0 0 0 0 0 -1.7848 -1.3018 1.3321 N 0 0 0 0 0 0 -1.4238 -0.5409 0.2999 C 0 0 0 0 0 0 -2.1789 -0.2492 -0.6238 O 0 0 0 0 0 0 0.0150 -0.0455 0.3656 C 0 0 2 0 0 0 0.5555 -0.5591 -0.4305 H 0 0 0 0 0 0 0.6375 -0.6327 1.9533 S 0 0 0 0 0 0 0.1095 1.4897 0.2157 C 0 0 0 0 0 0 1.4932 1.9626 -0.2273 C 0 0 0 0 0 0 2.1205 1.3090 -1.0570 O 0 0 0 0 0 0 1.9260 3.1097 0.3257 N 0 0 0 0 0 0 3.1581 3.7938 0.1344 C 0 0 0 0 0 0 3.2117 5.1492 0.5263 C 0 0 0 0 0 0 4.4019 5.8891 0.3865 C 0 0 0 0 0 0 5.5546 5.2773 -0.1400 C 0 0 0 0 0 0 5.5155 3.9235 -0.5223 C 0 0 0 0 0 0 4.3261 3.1821 -0.3833 C 0 0 0 0 0 0 -4.0922 -4.2820 4.3955 C 0 0 0 0 0 0 -1.4325 -3.2136 5.9798 H 0 0 0 0 0 0 -2.2074 -4.7985 6.0609 H 0 0 0 0 0 0 -0.8722 -4.5299 4.9366 H 0 0 0 0 0 0 -2.7063 -1.7026 1.4003 H 0 0 0 0 0 0 -0.5903 1.8364 -0.5463 H 0 0 0 0 0 0 -0.1852 1.9741 1.1469 H 0 0 0 0 0 0 1.2686 3.5727 0.9315 H 0 0 0 0 0 0 2.3385 5.6387 0.9320 H 0 0 0 0 0 0 4.4309 6.9275 0.6832 H 0 0 0 0 0 0 6.4685 5.8438 -0.2483 H 0 0 0 0 0 0 6.3996 3.4483 -0.9220 H 0 0 0 0 0 0 4.3377 2.1425 -0.6749 H 0 0 0 0 0 0 -4.7450 -3.9246 3.5984 H 0 0 0 0 0 0 -4.0001 -5.3641 4.3032 H 0 0 0 0 0 0 -4.5607 -4.0491 5.3516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 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 2 0 0 0 13 15 1 0 0 0 15 16 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 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01486508 > 9_R_11_7_12_10 > -40.2983 > 6.26353e-05 > 1 > 9_R_11_7_12_10 > 9_R_11_7_12_10 > ZINC01486508-834 $$$$ ZINC01486605 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -2.9182 -1.1466 3.9975 C 0 0 0 0 0 0 -1.7609 -1.8041 3.5404 C 0 0 0 0 0 0 -1.3043 -1.5931 2.2249 C 0 0 0 0 0 0 -1.9954 -0.7205 1.3542 C 0 0 0 0 0 0 -3.1612 -0.0678 1.8221 C 0 0 0 0 0 0 -3.6186 -0.2800 3.1376 C 0 0 0 0 0 0 -1.4717 -0.5111 -0.0666 C 0 0 2 0 0 0 -1.3786 -1.4964 -0.5258 H 0 0 0 0 0 0 -0.1148 0.1264 -0.0624 C 0 0 0 0 0 0 1.0679 -0.5074 -0.0638 N 0 0 0 0 0 0 1.9728 0.5328 -0.0691 C 0 0 0 0 0 0 3.3827 0.5636 -0.0657 C 0 0 0 0 0 0 4.0687 1.8020 -0.0695 C 0 0 0 0 0 0 3.3450 3.0185 -0.0803 C 0 0 0 0 0 0 1.9349 3.0061 -0.0851 C 0 0 0 0 0 0 1.2816 1.7644 -0.0787 C 0 0 0 0 0 0 -0.0724 1.4983 -0.0812 O 0 0 0 0 0 0 5.5867 1.8312 -0.0547 C 0 0 0 0 0 0 6.1585 2.1015 1.3499 C 0 0 2 0 0 0 5.7376 3.0187 1.7620 H 0 0 0 0 0 0 7.6886 2.2495 1.3307 C 0 0 0 0 0 0 8.2594 3.0658 0.6141 O 0 0 0 0 0 0 8.3319 1.4177 2.1544 N 0 0 0 0 0 0 7.5656 0.5780 2.8374 C 0 0 0 0 0 0 8.0103 -0.2489 3.6263 O 0 0 0 0 0 0 5.8628 0.7473 2.5090 S 0 0 0 0 0 0 -2.3495 0.2418 -0.8777 O 0 0 0 0 0 0 -3.2702 -1.3092 5.0060 H 0 0 0 0 0 0 -1.2229 -2.4713 4.1985 H 0 0 0 0 0 0 -0.4128 -2.1021 1.8845 H 0 0 0 0 0 0 -3.7194 0.5955 1.1776 H 0 0 0 0 0 0 -4.5103 0.2211 3.4859 H 0 0 0 0 0 0 3.9173 -0.3736 -0.0576 H 0 0 0 0 0 0 3.8712 3.9645 -0.0860 H 0 0 0 0 0 0 1.3645 3.9223 -0.0940 H 0 0 0 0 0 0 5.9790 0.8931 -0.4505 H 0 0 0 0 0 0 5.9199 2.6070 -0.7468 H 0 0 0 0 0 0 9.3331 1.4178 2.2433 H 0 0 0 0 0 0 -2.1327 1.1461 -0.6962 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 27 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 39 1 0 0 0 M END > ZINC01486605 > 7_R_27_9_4_8 > 19_R_26_21_18_20 > -13.7097 > 5.30253e-05 > 1 > 7_R_27_9_4_8 > 19_R_26_21_18_20 > 7_R_27_9_4_8 > 19_R_26_21_18_20 > ZINC01486605-835 $$$$ ZINC01487985 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.1887 -3.1805 -0.1040 C 0 0 0 0 0 0 3.7822 -2.9869 -0.1308 O 0 0 0 0 0 0 3.3019 -1.6992 -0.0645 C 0 0 0 0 0 0 4.1216 -0.5433 0.0298 C 0 0 0 0 0 0 3.5482 0.7453 0.0936 C 0 0 0 0 0 0 2.1496 0.9075 0.0648 C 0 0 0 0 0 0 1.3409 -0.2611 -0.0300 C 0 0 0 0 0 0 1.9014 -1.5478 -0.0940 C 0 0 0 0 0 0 0.0500 0.2351 -0.0352 N 0 0 0 0 0 0 -0.8334 -0.2483 -0.0891 H 0 0 0 0 0 0 0.1361 1.5746 0.0501 C 0 0 0 0 0 0 1.3772 2.0558 0.1144 N 0 0 0 0 0 0 -1.0935 2.4301 0.0688 C 0 0 0 0 0 0 -2.2237 1.5627 -0.0001 O 0 0 0 0 0 0 -3.4775 2.1324 0.0041 C 0 0 0 0 0 0 -3.7222 3.5270 0.0728 C 0 0 0 0 0 0 -5.0414 4.0200 0.0726 C 0 0 0 0 0 0 -6.1333 3.1320 0.0047 C 0 0 0 0 0 0 -5.8959 1.7448 -0.0663 C 0 0 0 0 0 0 -4.5767 1.2534 -0.0652 C 0 0 0 0 0 0 -7.5531 3.6706 0.0109 C 0 0 0 0 0 0 -8.0256 4.0865 1.4173 C 0 0 1 0 0 0 -7.3342 4.8071 1.8544 H 0 0 0 0 0 0 -9.4228 4.7278 1.3898 C 0 0 0 0 0 0 -9.6847 5.6980 0.6860 O 0 0 0 0 0 0 -10.3148 4.1374 2.1899 N 0 0 0 0 0 0 -9.8758 3.0796 2.8587 C 0 0 0 0 0 0 -10.5781 2.4283 3.6244 O 0 0 0 0 0 0 -8.2069 2.6877 2.5463 S 0 0 0 0 0 0 5.4061 -4.2468 -0.1640 H 0 0 0 0 0 0 5.6736 -2.6970 -0.9531 H 0 0 0 0 0 0 5.6246 -2.8070 0.8236 H 0 0 0 0 0 0 5.1982 -0.6182 0.0550 H 0 0 0 0 0 0 4.1711 1.6223 0.1651 H 0 0 0 0 0 0 1.2731 -2.4212 -0.1655 H 0 0 0 0 0 0 -1.1020 3.0160 0.9892 H 0 0 0 0 0 0 -1.0647 3.1085 -0.7852 H 0 0 0 0 0 0 -2.9175 4.2443 0.1260 H 0 0 0 0 0 0 -5.2110 5.0861 0.1245 H 0 0 0 0 0 0 -6.7214 1.0496 -0.1185 H 0 0 0 0 0 0 -4.4060 0.1882 -0.1184 H 0 0 0 0 0 0 -7.5934 4.5284 -0.6629 H 0 0 0 0 0 0 -8.2306 2.9277 -0.4127 H 0 0 0 0 0 0 -11.2620 4.4639 2.2713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M END > ZINC01487985 > 22_S_29_24_21_23 > -31.2658 > 0.000103311 > 1 > 22_S_29_24_21_23 > 22_S_29_24_21_23 > ZINC01487985-836 $$$$ ZINC01489524 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -5.5826 4.3394 4.0358 C 0 0 0 0 0 0 -4.8545 3.5896 3.0746 O 0 0 0 0 0 0 -3.9174 2.6737 3.5094 C 0 0 0 0 0 0 -3.6678 2.4374 4.8859 C 0 0 0 0 0 0 -2.6678 1.5382 5.2955 C 0 0 0 0 0 0 -1.8960 0.8634 4.3368 C 0 0 0 0 0 0 -2.1368 1.0710 2.9656 C 0 0 0 0 0 0 -3.1528 1.9607 2.5414 C 0 0 0 0 0 0 -3.3016 2.1154 1.1789 O 0 0 0 0 0 0 -4.6155 2.2692 0.6598 C 0 0 0 0 0 0 -1.2753 0.3465 1.9475 C 0 0 0 0 0 0 -0.2166 1.2099 1.4395 N 0 0 1 0 0 0 0.4211 0.9116 -0.1209 S 0 0 0 0 0 0 0.6195 -0.5425 -0.2173 O 0 0 0 0 0 0 1.5528 1.8308 -0.3037 O 0 0 0 0 0 0 -0.9232 1.4043 -1.2242 C 0 0 0 0 0 0 -1.4901 0.3867 -2.0180 C 0 0 0 0 0 0 -2.5659 0.6700 -2.8749 C 0 0 0 0 0 0 -3.0833 1.9749 -2.9370 C 0 0 0 0 0 0 -2.5303 3.0149 -2.1503 C 0 0 0 0 0 0 -1.4316 2.7325 -1.2860 C 0 0 0 0 0 0 -0.8879 3.7840 -0.5079 C 0 0 0 0 0 0 -1.4308 5.0789 -0.5659 C 0 0 0 0 0 0 -2.5198 5.3494 -1.4090 C 0 0 0 0 0 0 -3.0681 4.3288 -2.2070 C 0 0 0 0 0 0 -4.1007 4.6403 -3.0087 N 0 0 0 0 0 0 -6.1883 3.6923 4.6716 H 0 0 0 0 0 0 -4.9202 4.9441 4.6566 H 0 0 0 0 0 0 -6.2602 5.0196 3.5201 H 0 0 0 0 0 0 -4.2234 2.9460 5.6579 H 0 0 0 0 0 0 -2.4836 1.3769 6.3479 H 0 0 0 0 0 0 -1.1143 0.1885 4.6556 H 0 0 0 0 0 0 -5.3633 1.7393 1.2518 H 0 0 0 0 0 0 -4.8858 3.3233 0.5937 H 0 0 0 0 0 0 -4.6511 1.8627 -0.3503 H 0 0 0 0 0 0 -1.9028 0.0049 1.1228 H 0 0 0 0 0 0 -0.8270 -0.5492 2.3791 H 0 0 0 0 0 0 -0.3964 2.1982 1.6004 H 0 0 0 0 0 0 -1.0990 -0.6188 -1.9652 H 0 0 0 0 0 0 -2.9982 -0.1148 -3.4789 H 0 0 0 0 0 0 -3.9195 2.1618 -3.5928 H 0 0 0 0 0 0 -0.0455 3.6292 0.1471 H 0 0 0 0 0 0 -1.0086 5.8685 0.0384 H 0 0 0 0 0 0 -2.9248 6.3504 -1.4378 H 0 0 0 0 0 0 -4.3293 4.0220 -3.7718 H 0 0 0 0 0 0 -4.3193 5.6122 -3.1714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01489524 > 3.32798 > 8.02484e-05 > 1 > 12_S_13_11_38 > 12_S_13_11_38 > ZINC01489524-837 $$$$ ZINC01490039 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.5545 2.5030 -1.2282 C 0 0 0 0 0 0 3.9477 1.7530 -0.0262 C 0 0 2 0 0 0 3.7100 2.4877 0.7408 H 0 0 0 0 0 0 4.9654 0.8117 0.6200 C 0 0 0 0 0 0 5.6202 -0.1921 -0.1291 C 0 0 0 0 0 0 6.5616 -1.0417 0.4834 C 0 0 0 0 0 0 6.8614 -0.9034 1.8586 C 0 0 0 0 0 0 6.2264 0.1167 2.5986 C 0 0 0 0 0 0 5.2822 0.9639 1.9871 C 0 0 0 0 0 0 7.8685 -1.7930 2.5301 C 0 0 0 0 0 0 8.5916 -1.3620 3.4275 O 0 0 0 0 0 0 7.8605 -3.0716 2.1213 N 0 0 0 0 0 0 8.9663 -3.8745 2.5124 O 0 0 0 0 0 0 2.6187 1.0617 -0.4096 C 0 0 0 0 0 0 2.6190 -0.1284 -0.7283 O 0 0 0 0 0 0 1.3656 1.8791 -0.4128 C 0 0 0 0 0 0 1.3473 3.2704 -0.1595 C 0 0 0 0 0 0 0.1349 3.9867 -0.1800 C 0 0 0 0 0 0 -1.0965 3.3461 -0.4550 C 0 0 0 0 0 0 -1.0744 1.9476 -0.7109 C 0 0 0 0 0 0 0.1394 1.2359 -0.6897 C 0 0 0 0 0 0 -2.2086 1.2527 -0.9718 F 0 0 0 0 0 0 -2.2459 4.0754 -0.4676 N 0 0 0 0 0 0 -2.3775 5.4584 -0.0154 C 0 0 0 0 0 0 -3.8733 5.7593 0.0486 C 0 0 0 0 0 0 -4.4522 4.8405 -1.0153 C 0 0 0 0 0 0 -3.5496 3.6110 -0.9357 C 0 0 0 0 0 0 5.4404 3.0624 -0.9269 H 0 0 0 0 0 0 4.8506 1.8168 -2.0220 H 0 0 0 0 0 0 3.8501 3.2130 -1.6616 H 0 0 0 0 0 0 5.3950 -0.3214 -1.1782 H 0 0 0 0 0 0 7.0554 -1.7900 -0.1186 H 0 0 0 0 0 0 6.4655 0.2465 3.6455 H 0 0 0 0 0 0 4.8077 1.7332 2.5792 H 0 0 0 0 0 0 7.3931 -3.4278 1.3017 H 0 0 0 0 0 0 8.6930 -4.7604 2.3317 H 0 0 0 0 0 0 2.2509 3.8229 0.0471 H 0 0 0 0 0 0 0.1716 5.0480 0.0116 H 0 0 0 0 0 0 0.1134 0.1738 -0.8884 H 0 0 0 0 0 0 -1.9074 5.6134 0.9569 H 0 0 0 0 0 0 -1.8901 6.1158 -0.7372 H 0 0 0 0 0 0 -4.1036 6.8116 -0.1197 H 0 0 0 0 0 0 -4.2637 5.4796 1.0281 H 0 0 0 0 0 0 -4.3551 5.3051 -1.9974 H 0 0 0 0 0 0 -5.5046 4.6048 -0.8550 H 0 0 0 0 0 0 -3.4799 3.1164 -1.9059 H 0 0 0 0 0 0 -3.9503 2.8927 -0.2184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01490039 > 2_R_14_4_1_3 > 69.5292 > 9.39196e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC01490039-838 $$$$ ZINC01490962 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.5939 -3.5764 -2.7907 C 0 0 0 0 0 0 0.5969 -2.3069 -2.1817 C 0 0 0 0 0 0 0.2073 -2.1603 -0.8359 C 0 0 0 0 0 0 -0.1900 -3.2993 -0.0981 C 0 0 0 0 0 0 -0.1936 -4.5723 -0.7086 C 0 0 0 0 0 0 0.2030 -4.7155 -2.0557 C 0 0 0 0 0 0 0.2120 -6.0928 -2.7109 C 0 0 0 0 0 0 1.5889 -6.7740 -2.6852 C 0 0 0 0 0 0 1.7815 -7.7331 -3.4308 O 0 0 0 0 0 0 2.5022 -6.2774 -1.8333 N 0 0 0 0 0 0 3.8254 -6.6964 -1.5932 C 0 0 0 0 0 0 4.4905 -7.8002 -2.2036 C 0 0 0 0 0 0 5.7329 -7.7853 -1.6348 C 0 0 0 0 0 0 5.7447 -6.7227 -0.7579 N 0 0 0 0 0 0 6.5301 -6.4568 -0.1790 H 0 0 0 0 0 0 4.5789 -6.0472 -0.7234 N 0 0 0 0 0 0 6.9188 -8.6690 -1.8304 C 0 0 0 0 0 0 6.7655 -10.0811 -2.3420 C 0 0 0 0 0 0 7.1747 -9.8337 -0.9067 C 0 0 0 0 0 0 -0.5983 -3.1286 1.3155 C 0 0 0 0 0 0 -0.9576 -4.0699 2.0234 O 0 0 0 0 0 0 -0.5470 -1.7535 1.8252 C 0 0 0 0 0 0 -0.1513 -0.7362 1.0347 C 0 0 0 0 0 0 0.2252 -0.9017 -0.2762 O 0 0 0 0 0 0 -0.1027 0.5189 1.4952 O 0 0 0 0 0 0 0.8983 -3.6714 -3.8238 H 0 0 0 0 0 0 0.9005 -1.4393 -2.7492 H 0 0 0 0 0 0 -0.4998 -5.4380 -0.1360 H 0 0 0 0 0 0 -0.5072 -6.7459 -2.2157 H 0 0 0 0 0 0 -0.1153 -6.0030 -3.7474 H 0 0 0 0 0 0 2.2077 -5.4766 -1.2961 H 0 0 0 0 0 0 4.1161 -8.4948 -2.9414 H 0 0 0 0 0 0 7.7792 -8.1045 -2.1852 H 0 0 0 0 0 0 5.7579 -10.4534 -2.5180 H 0 0 0 0 0 0 7.5250 -10.4515 -3.0274 H 0 0 0 0 0 0 8.2068 -10.0433 -0.6335 H 0 0 0 0 0 0 6.4357 -10.0369 -0.1335 H 0 0 0 0 0 0 -0.8357 -1.5849 2.8515 H 0 0 0 0 0 0 0.2002 1.0654 0.7851 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 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 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 19 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 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 M END > ZINC01490962 > -2.9908 > 9.40638e-05 > 1 > ZINC01490962-839 $$$$ ZINC01490962 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 0.6318 -3.5452 -2.8272 C 0 0 0 0 0 0 0.6233 -2.3105 -2.1504 C 0 0 0 0 0 0 0.2012 -2.2353 -0.8085 C 0 0 0 0 0 0 -0.2142 -3.4115 -0.1427 C 0 0 0 0 0 0 -0.2077 -4.6496 -0.8216 C 0 0 0 0 0 0 0.2189 -4.7208 -2.1652 C 0 0 0 0 0 0 0.2355 -6.0596 -2.8966 C 0 0 0 0 0 0 1.6062 -6.7520 -2.8633 C 0 0 0 0 0 0 1.8310 -7.6503 -3.6713 O 0 0 0 0 0 0 2.4794 -6.3293 -1.9303 N 0 0 0 0 0 0 3.7426 -6.7557 -1.6774 C 0 0 0 0 0 0 4.4596 -7.7414 -2.2949 C 0 0 0 0 0 0 5.7020 -7.7227 -1.5960 C 0 0 0 0 0 0 5.7353 -6.8026 -0.6382 N 0 0 0 0 0 0 4.2787 -5.4630 -0.0561 H 0 0 0 0 0 0 4.5266 -6.2099 -0.6900 N 0 0 0 0 0 0 6.9051 -8.5911 -1.8189 C 0 0 0 0 0 0 6.7516 -10.0512 -2.1759 C 0 0 0 0 0 0 7.2776 -9.6565 -0.8161 C 0 0 0 0 0 0 -0.6570 -3.3157 1.2677 C 0 0 0 0 0 0 -1.0100 -4.2979 1.9204 O 0 0 0 0 0 0 -0.6361 -1.9673 1.8456 C 0 0 0 0 0 0 -0.2202 -0.9100 1.1208 C 0 0 0 0 0 0 0.2055 -1.0087 -0.1819 O 0 0 0 0 0 0 -0.1971 0.3208 1.6446 O 0 0 0 0 0 0 0.9572 -3.5844 -3.8578 H 0 0 0 0 0 0 0.9392 -1.4139 -2.6640 H 0 0 0 0 0 0 -0.5355 -5.5430 -0.3059 H 0 0 0 0 0 0 -0.5049 -6.7324 -2.4626 H 0 0 0 0 0 0 -0.0566 -5.9092 -3.9367 H 0 0 0 0 0 0 2.1328 -5.5733 -1.3604 H 0 0 0 0 0 0 4.1587 -8.3809 -3.1121 H 0 0 0 0 0 0 7.7161 -8.0393 -2.2900 H 0 0 0 0 0 0 5.7429 -10.4568 -2.2245 H 0 0 0 0 0 0 7.4581 -10.4687 -2.8899 H 0 0 0 0 0 0 8.3366 -9.8048 -0.6168 H 0 0 0 0 0 0 6.6180 -9.7843 0.0402 H 0 0 0 0 0 0 -0.9626 -1.8511 2.8681 H 0 0 0 0 0 0 0.1167 0.9069 0.9716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 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 16 1 0 0 0 12 32 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 19 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 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 M END > ZINC01490962 > 2.99079 > 9.84073e-05 > 1 > ZINC01490962-840 $$$$ ZINC01491556 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 5.4340 -1.9822 -1.0389 C 0 0 0 0 0 0 4.7680 -2.3991 0.2627 C 0 0 0 0 0 0 5.4076 -3.3490 1.0873 C 0 0 0 0 0 0 4.8163 -3.7580 2.2970 C 0 0 0 0 0 0 3.5786 -3.2210 2.6917 C 0 0 0 0 0 0 2.9333 -2.2716 1.8739 C 0 0 0 0 0 0 3.5227 -1.8532 0.6588 C 0 0 0 0 0 0 2.9171 -0.9362 -0.1217 N 0 0 0 0 0 0 2.0820 0.0827 0.1675 C 0 0 0 0 0 0 0.7138 -0.1757 0.3336 C 0 0 0 0 0 0 -0.1486 0.8977 0.6102 C 0 0 0 0 0 0 0.2730 2.1706 0.7290 N 0 0 0 0 0 0 1.5844 2.4364 0.5724 C 0 0 0 0 0 0 2.5380 1.4154 0.2910 C 0 0 0 0 0 0 3.9089 1.7400 0.1536 C 0 0 0 0 0 0 4.3329 3.0751 0.2739 C 0 0 0 0 0 0 3.4024 4.0940 0.5493 C 0 0 0 0 0 0 2.0366 3.7674 0.6971 C 0 0 0 0 0 0 6.0808 3.4541 0.1422 S 0 0 0 0 0 0 6.7040 2.4274 -0.7048 O 0 0 0 0 0 0 6.2207 4.8793 -0.1843 O 0 0 0 0 0 0 6.7003 3.2143 1.8339 C 0 0 0 0 0 0 3.0163 -3.6259 3.8676 O 0 0 0 0 0 0 5.7214 -0.9312 -1.0044 H 0 0 0 0 0 0 6.3343 -2.5667 -1.2293 H 0 0 0 0 0 0 4.7580 -2.1338 -1.8810 H 0 0 0 0 0 0 6.3577 -3.7728 0.7973 H 0 0 0 0 0 0 5.3121 -4.4863 2.9225 H 0 0 0 0 0 0 1.9843 -1.8592 2.1800 H 0 0 0 0 0 0 3.4857 -0.7310 -0.9301 H 0 0 0 0 0 0 0.3229 -1.1782 0.2360 H 0 0 0 0 0 0 -1.2082 0.7299 0.7372 H 0 0 0 0 0 0 4.6488 0.9786 -0.0392 H 0 0 0 0 0 0 3.7420 5.1166 0.6415 H 0 0 0 0 0 0 1.3139 4.5416 0.9059 H 0 0 0 0 0 0 6.5157 2.1848 2.1323 H 0 0 0 0 0 0 7.7682 3.4202 1.8371 H 0 0 0 0 0 0 6.1834 3.9028 2.4980 H 0 0 0 0 0 0 2.1770 -3.2301 4.0442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01491556 > -40.3144 > 7.54153e-05 > 1 > ZINC01491556-841 $$$$ ZINC01493911 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1361 -6.8232 2.3939 C 0 0 0 0 0 0 0.8083 -6.4081 1.4187 O 0 0 0 0 0 0 1.1491 -5.0719 1.3555 C 0 0 0 0 0 0 0.4302 -4.0621 2.0457 C 0 0 0 0 0 0 0.7956 -2.7078 1.9317 C 0 0 0 0 0 0 1.8874 -2.3344 1.1259 C 0 0 0 0 0 0 2.6062 -3.3274 0.4339 C 0 0 0 0 0 0 2.2441 -4.6893 0.5381 C 0 0 0 0 0 0 3.0630 -5.7048 -0.2038 C 0 0 0 0 0 0 3.5941 -6.6604 0.3594 O 0 0 0 0 0 0 3.1805 -5.4680 -1.5141 N 0 0 0 0 0 0 4.2450 -6.0178 -2.3390 C 0 0 0 0 0 0 5.6178 -5.6095 -1.8339 C 0 0 0 0 0 0 6.5855 -6.5648 -1.4765 C 0 0 0 0 0 0 7.8264 -6.1149 -0.9959 C 0 0 0 0 0 0 8.0513 -4.7309 -0.9043 C 0 0 0 0 0 0 7.0221 -3.8552 -1.2890 C 0 0 0 0 0 0 5.8283 -4.2780 -1.7493 N 0 0 0 0 0 0 2.2967 -0.8771 1.0062 C 0 0 0 0 0 0 1.9543 -0.2718 -0.3685 C 0 0 2 0 0 0 2.4233 -0.8469 -1.1669 H 0 0 0 0 0 0 2.4297 1.1853 -0.4912 C 0 0 0 0 0 0 3.5969 1.5128 -0.3026 O 0 0 0 0 0 0 1.4665 2.0522 -0.8154 N 0 0 0 0 0 0 0.2517 1.5377 -0.9516 C 0 0 0 0 0 0 -0.7345 2.2071 -1.2396 O 0 0 0 0 0 0 0.1767 -0.1814 -0.6772 S 0 0 0 0 0 0 -0.2020 -7.9111 2.3875 H 0 0 0 0 0 0 0.1636 -6.5175 3.3973 H 0 0 0 0 0 0 -1.1306 -6.4323 2.1762 H 0 0 0 0 0 0 -0.4165 -4.3009 2.6701 H 0 0 0 0 0 0 0.2315 -1.9597 2.4696 H 0 0 0 0 0 0 3.4612 -3.0489 -0.1682 H 0 0 0 0 0 0 2.7240 -4.6409 -1.8568 H 0 0 0 0 0 0 4.1604 -7.1053 -2.3608 H 0 0 0 0 0 0 4.1250 -5.6670 -3.3638 H 0 0 0 0 0 0 6.3719 -7.6218 -1.5414 H 0 0 0 0 0 0 8.5904 -6.8187 -0.6997 H 0 0 0 0 0 0 8.9908 -4.3450 -0.5383 H 0 0 0 0 0 0 7.1611 -2.7859 -1.2274 H 0 0 0 0 0 0 3.3725 -0.8137 1.1805 H 0 0 0 0 0 0 1.8309 -0.2956 1.8032 H 0 0 0 0 0 0 1.6463 3.0338 -0.9354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M END > ZINC01493911 > 20_R_27_22_19_21 > -73.6171 > 7.47294e-05 > 1 > 20_R_27_22_19_21 > 20_R_27_22_19_21 > ZINC01493911-842 $$$$ ZINC01496007 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5352 -4.4865 -3.0271 C 0 0 0 0 0 0 3.7073 -3.5223 -3.2297 C 0 0 0 0 0 0 3.4052 -2.2846 -2.6097 O 0 0 0 0 0 0 4.3068 -1.2844 -2.6708 C 0 0 0 0 0 0 5.3974 -1.3547 -3.2345 O 0 0 0 0 0 0 3.8482 -0.0769 -1.9861 C 0 0 0 0 0 0 4.4550 1.1431 -1.8281 C 0 0 0 0 0 0 3.5461 1.9649 -1.0762 C 0 0 0 0 0 0 3.5676 3.2965 -0.6010 C 0 0 0 0 0 0 2.4827 3.8272 0.1283 C 0 0 0 0 0 0 1.3492 3.0363 0.3990 C 0 0 0 0 0 0 1.2953 1.7062 -0.0629 C 0 0 0 0 0 0 2.3851 1.1879 -0.7860 C 0 0 0 0 0 0 2.6107 -0.0452 -1.3618 N 0 0 0 0 0 0 1.9962 -0.8443 -1.3720 H 0 0 0 0 0 0 0.2247 0.9270 0.1693 N 0 0 0 0 0 0 -1.4253 1.3008 -0.1273 S 0 0 0 0 0 0 -2.0898 -0.0083 -0.1893 O 0 0 0 0 0 0 -1.7957 2.3141 0.8710 O 0 0 0 0 0 0 -1.3934 2.0330 -1.7629 C 0 0 0 0 0 0 -1.2773 3.4281 -1.9044 C 0 0 0 0 0 0 -1.2215 3.9997 -3.1916 C 0 0 0 0 0 0 -1.2826 3.1748 -4.3444 C 0 0 0 0 0 0 -1.4011 1.7784 -4.1825 C 0 0 0 0 0 0 -1.4554 1.2035 -2.8973 C 0 0 0 0 0 0 -1.2333 3.6460 -5.6372 O 0 0 0 0 0 0 -1.1079 5.0466 -5.8366 C 0 0 0 0 0 0 2.3509 -4.6641 -1.9673 H 0 0 0 0 0 0 1.6199 -4.0908 -3.4677 H 0 0 0 0 0 0 2.7413 -5.4491 -3.4953 H 0 0 0 0 0 0 3.8891 -3.3689 -4.2946 H 0 0 0 0 0 0 4.6181 -3.9404 -2.7982 H 0 0 0 0 0 0 5.4265 1.4328 -2.2017 H 0 0 0 0 0 0 4.4320 3.9129 -0.8002 H 0 0 0 0 0 0 2.5212 4.8457 0.4890 H 0 0 0 0 0 0 0.5301 3.4517 0.9707 H 0 0 0 0 0 0 0.3899 -0.0642 0.1453 H 0 0 0 0 0 0 -1.2252 4.0498 -1.0225 H 0 0 0 0 0 0 -1.1297 5.0723 -3.2661 H 0 0 0 0 0 0 -1.4499 1.1447 -5.0561 H 0 0 0 0 0 0 -1.5454 0.1343 -2.7748 H 0 0 0 0 0 0 -0.1838 5.4302 -5.4020 H 0 0 0 0 0 0 -1.0804 5.2565 -6.9058 H 0 0 0 0 0 0 -1.9574 5.5869 -5.4168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01496007 > -19.0062 > 0.000113109 > 1 > ZINC01496007-843 $$$$ ZINC01501285 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1676 -4.4823 -6.6009 C 0 0 0 0 0 0 1.3828 -3.1477 -7.3199 C 0 0 0 0 0 0 2.0766 -2.2612 -6.4594 O 0 0 0 0 0 0 2.3713 -1.0207 -6.8968 C 0 0 0 0 0 0 2.0791 -0.5790 -8.0065 O 0 0 0 0 0 0 3.0886 -0.2317 -5.8967 C 0 0 0 0 0 0 3.5590 1.0558 -5.9469 C 0 0 0 0 0 0 4.1807 1.3208 -4.6779 C 0 0 0 0 0 0 4.8338 2.4350 -4.1024 C 0 0 0 0 0 0 5.3514 2.3783 -2.7914 C 0 0 0 0 0 0 5.2258 1.2039 -2.0241 C 0 0 0 0 0 0 4.5758 0.0771 -2.5662 C 0 0 0 0 0 0 4.0688 0.1453 -3.8769 C 0 0 0 0 0 0 3.3946 -0.7716 -4.6569 N 0 0 0 0 0 0 3.1256 -1.7117 -4.4119 H 0 0 0 0 0 0 4.4305 -1.0588 -1.8611 N 0 0 0 0 0 0 3.9068 -1.2340 -0.2339 S 0 0 0 0 0 0 5.0042 -0.7238 0.6004 O 0 0 0 0 0 0 3.4514 -2.6286 -0.1483 O 0 0 0 0 0 0 2.4928 -0.1374 -0.1306 C 0 0 0 0 0 0 1.2307 -0.5916 -0.5605 C 0 0 0 0 0 0 0.1204 0.2752 -0.5013 C 0 0 0 0 0 0 0.2787 1.5894 -0.0153 C 0 0 0 0 0 0 1.5443 2.0397 0.4135 C 0 0 0 0 0 0 2.6556 1.1743 0.3564 C 0 0 0 0 0 0 0.6348 -5.1850 -7.2418 H 0 0 0 0 0 0 2.1189 -4.9381 -6.3253 H 0 0 0 0 0 0 0.5807 -4.3491 -5.6919 H 0 0 0 0 0 0 0.4229 -2.7135 -7.6037 H 0 0 0 0 0 0 1.9570 -3.3010 -8.2350 H 0 0 0 0 0 0 3.4756 1.7405 -6.7784 H 0 0 0 0 0 0 4.9385 3.3412 -4.6810 H 0 0 0 0 0 0 5.8543 3.2384 -2.3718 H 0 0 0 0 0 0 5.6414 1.1712 -1.0261 H 0 0 0 0 0 0 4.2711 -1.8939 -2.3968 H 0 0 0 0 0 0 1.1246 -1.6012 -0.9296 H 0 0 0 0 0 0 -0.8511 -0.0673 -0.8277 H 0 0 0 0 0 0 -0.5727 2.2540 0.0294 H 0 0 0 0 0 0 1.6638 3.0475 0.7848 H 0 0 0 0 0 0 3.6318 1.5070 0.6782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01501285 > -16.7537 > 8.13846e-05 > 1 > ZINC01501285-844 $$$$ ZINC01501298 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 0.6860 8.3656 0.0600 C 0 0 0 0 0 0 -0.5617 7.5085 -0.1705 C 0 0 0 0 0 0 -0.1872 6.1428 -0.2178 O 0 0 0 0 0 0 -1.1397 5.2092 -0.4134 C 0 0 0 0 0 0 -2.3370 5.4472 -0.5611 O 0 0 0 0 0 0 -0.5957 3.8524 -0.4346 C 0 0 0 0 0 0 -1.2216 2.6441 -0.6061 C 0 0 0 0 0 0 -0.2001 1.6345 -0.5430 C 0 0 0 0 0 0 -0.1868 0.2248 -0.6495 C 0 0 0 0 0 0 1.0172 -0.5016 -0.5397 C 0 0 0 0 0 0 2.2375 0.1666 -0.3211 C 0 0 0 0 0 0 2.2602 1.5721 -0.2150 C 0 0 0 0 0 0 1.0513 2.2841 -0.3224 C 0 0 0 0 0 0 0.7628 3.6325 -0.2665 N 0 0 0 0 0 0 1.4052 4.3982 -0.1362 H 0 0 0 0 0 0 3.4046 2.2483 -0.0090 N 0 0 0 0 0 0 4.9409 1.9823 -0.7273 S 0 0 0 0 0 0 5.6454 3.2632 -0.5755 O 0 0 0 0 0 0 5.4579 0.7325 -0.1526 O 0 0 0 0 0 0 4.6505 1.7354 -2.4675 C 0 0 0 0 0 0 4.5567 2.7138 -3.4218 C 0 0 0 0 0 0 4.3072 2.1930 -4.7276 C 0 0 0 0 0 0 4.2158 0.8242 -4.7454 C 0 0 0 0 0 0 4.4384 0.1453 -3.1518 S 0 0 0 0 0 0 0.4259 9.4235 0.1008 H 0 0 0 0 0 0 1.1731 8.1058 1.0002 H 0 0 0 0 0 0 1.4097 8.2309 -0.7442 H 0 0 0 0 0 0 -1.0464 7.7925 -1.1059 H 0 0 0 0 0 0 -1.2819 7.6676 0.6336 H 0 0 0 0 0 0 -2.2783 2.4819 -0.7619 H 0 0 0 0 0 0 -1.1159 -0.3004 -0.8157 H 0 0 0 0 0 0 1.0071 -1.5797 -0.6192 H 0 0 0 0 0 0 3.1484 -0.4092 -0.2285 H 0 0 0 0 0 0 3.3100 3.1889 0.3293 H 0 0 0 0 0 0 4.6619 3.7693 -3.2181 H 0 0 0 0 0 0 4.2067 2.8317 -5.5939 H 0 0 0 0 0 0 4.0352 0.1717 -5.5882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 M END > ZINC01501298 > -20.0432 > 9.84347e-05 > 1 > ZINC01501298-845 $$$$ ZINC01504350 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.0365 -0.4182 -2.1701 C 0 0 0 0 0 0 4.4352 -1.5361 -2.7851 C 0 0 0 0 0 0 3.6166 -2.4136 -2.0333 C 0 0 0 0 0 0 3.3940 -2.1476 -0.6648 C 0 0 0 0 0 0 3.9827 -1.0224 -0.0594 C 0 0 0 0 0 0 4.8121 -0.1610 -0.8031 C 0 0 0 0 0 0 3.6740 -0.6885 1.6735 S 0 0 0 0 0 0 4.6955 0.2546 2.1530 O 0 0 0 0 0 0 3.4567 -1.9697 2.3609 O 0 0 0 0 0 0 2.1582 0.1565 1.6552 N 0 0 0 0 0 0 0.8963 -0.5940 1.4868 C 0 0 0 0 0 0 0.3254 -0.4438 0.0636 C 0 0 0 0 0 0 0.2110 1.0300 -0.3429 C 0 0 0 0 0 0 1.5756 1.7139 -0.1985 C 0 0 0 0 0 0 2.1171 1.5704 1.2348 C 0 0 0 0 0 0 2.9383 -3.5866 -2.6753 C 0 0 0 0 0 0 1.8083 -3.9137 -2.3193 O 0 0 0 0 0 0 3.6921 -4.2436 -3.5726 N 0 0 0 0 0 0 3.3676 -5.3707 -4.3756 C 0 0 0 0 0 0 4.4379 -6.0492 -4.9974 C 0 0 0 0 0 0 4.1950 -7.1647 -5.8211 C 0 0 0 0 0 0 2.8787 -7.6098 -6.0362 C 0 0 0 0 0 0 1.8024 -6.9355 -5.4291 C 0 0 0 0 0 0 2.0435 -5.8188 -4.6057 C 0 0 0 0 0 0 2.6577 -8.6910 -6.8352 O 0 0 0 0 0 0 5.6621 0.2481 -2.7471 H 0 0 0 0 0 0 4.5951 -1.7019 -3.8415 H 0 0 0 0 0 0 2.7608 -2.7949 -0.0735 H 0 0 0 0 0 0 5.2623 0.6945 -0.3202 H 0 0 0 0 0 0 0.1754 -0.2187 2.2138 H 0 0 0 0 0 0 1.0467 -1.6471 1.7282 H 0 0 0 0 0 0 -0.6539 -0.9209 0.0098 H 0 0 0 0 0 0 0.9529 -0.9720 -0.6529 H 0 0 0 0 0 0 -0.1464 1.1110 -1.3699 H 0 0 0 0 0 0 -0.5241 1.5321 0.2874 H 0 0 0 0 0 0 2.2810 1.2827 -0.9092 H 0 0 0 0 0 0 1.4907 2.7703 -0.4558 H 0 0 0 0 0 0 1.4797 2.1185 1.9296 H 0 0 0 0 0 0 3.1085 2.0178 1.3163 H 0 0 0 0 0 0 4.6370 -3.9051 -3.6475 H 0 0 0 0 0 0 5.4579 -5.7282 -4.8462 H 0 0 0 0 0 0 5.0201 -7.6819 -6.2889 H 0 0 0 0 0 0 0.7852 -7.2616 -5.5876 H 0 0 0 0 0 0 1.1924 -5.3206 -4.1666 H 0 0 0 0 0 0 1.7478 -8.9356 -6.9032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 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 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01504350 > -4.7121 > 0.000116333 > 1 > ZINC01504350-846 $$$$ ZINC01504513 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6261 -2.0432 -5.8709 C 0 0 0 0 0 0 -3.9169 -1.8639 -5.3066 O 0 0 0 0 0 0 -4.0550 -0.9659 -4.2708 C 0 0 0 0 0 0 -3.0000 -0.1814 -3.7498 C 0 0 0 0 0 0 -3.2365 0.7067 -2.6830 C 0 0 0 0 0 0 -4.5147 0.8387 -2.0929 C 0 0 0 0 0 0 -5.5748 0.0687 -2.6449 C 0 0 0 0 0 0 -5.3375 -0.8243 -3.7089 C 0 0 0 0 0 0 -6.8531 0.1808 -2.1732 O 0 0 0 0 0 0 -4.7051 1.7569 -0.9381 C 0 0 0 0 0 0 -3.8309 1.8404 0.1752 C 0 0 0 0 0 0 -4.1768 2.8089 1.1347 C 0 0 0 0 0 0 -5.2594 3.5953 1.0227 N 0 0 0 0 0 0 -6.0024 3.3976 -0.0393 C 0 0 0 0 0 0 -5.8075 2.5372 -1.0147 N 0 0 0 0 0 0 -7.1104 4.1673 -0.1431 N 0 0 0 0 0 0 -2.6495 0.9821 0.3814 C 0 0 0 0 0 0 -2.7740 -0.4229 0.4218 C 0 0 0 0 0 0 -1.6407 -1.2375 0.5959 C 0 0 0 0 0 0 -0.3643 -0.6679 0.7592 C 0 0 0 0 0 0 -0.2256 0.7432 0.7321 C 0 0 0 0 0 0 -1.3654 1.5484 0.5370 C 0 0 0 0 0 0 0.9880 1.3775 0.8228 O 0 0 0 0 0 0 1.7163 1.1387 2.0153 C 0 0 0 0 0 0 2.4355 -0.2101 1.9703 C 0 0 0 0 0 0 1.4666 -1.3896 2.0624 C 0 0 0 0 0 0 0.7019 -1.5234 0.8767 O 0 0 0 0 0 0 -2.2547 -1.1198 -6.3172 H 0 0 0 0 0 0 -1.9117 -2.3994 -5.1275 H 0 0 0 0 0 0 -2.6800 -2.7921 -6.6610 H 0 0 0 0 0 0 -1.9982 -0.2434 -4.1465 H 0 0 0 0 0 0 -2.4131 1.2918 -2.3014 H 0 0 0 0 0 0 -6.1560 -1.4058 -4.1073 H 0 0 0 0 0 0 -6.9439 1.0009 -1.6920 H 0 0 0 0 0 0 -3.5743 2.9505 2.0200 H 0 0 0 0 0 0 -7.5387 4.2281 -1.0514 H 0 0 0 0 0 0 -7.1534 4.9704 0.4617 H 0 0 0 0 0 0 -3.7415 -0.8906 0.3027 H 0 0 0 0 0 0 -1.7489 -2.3120 0.6010 H 0 0 0 0 0 0 -1.2363 2.6201 0.4949 H 0 0 0 0 0 0 1.0668 1.2121 2.8897 H 0 0 0 0 0 0 2.4537 1.9359 2.1122 H 0 0 0 0 0 0 3.1285 -0.2631 2.8101 H 0 0 0 0 0 0 3.0394 -0.2867 1.0656 H 0 0 0 0 0 0 0.8183 -1.3027 2.9365 H 0 0 0 0 0 0 2.0338 -2.3118 2.1906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01504513 > -77.3504 > 0.00012128 > 1 > ZINC01504513-847 $$$$ ZINC01508268 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2731 9.1984 3.5934 C 0 0 0 0 0 0 4.6525 8.2143 2.6463 O 0 0 0 0 0 0 4.2891 6.9463 2.8501 C 0 0 0 0 0 0 3.6288 6.5575 3.8116 O 0 0 0 0 0 0 4.7758 6.1930 1.7962 N 0 0 0 0 0 0 4.6219 4.8021 1.5667 C 0 0 0 0 0 0 4.3017 3.8768 2.5911 C 0 0 0 0 0 0 4.1693 2.5062 2.2928 C 0 0 0 0 0 0 4.3591 2.0577 0.9729 C 0 0 0 0 0 0 4.6988 2.9641 -0.0487 C 0 0 0 0 0 0 4.8334 4.3341 0.2511 C 0 0 0 0 0 0 4.1264 0.3240 0.5892 S 0 0 0 0 0 0 4.5285 -0.4667 1.7599 O 0 0 0 0 0 0 4.6712 0.0472 -0.7477 O 0 0 0 0 0 0 2.4204 0.2006 0.4788 N 0 0 2 0 0 0 1.7243 0.8091 -0.6554 C 0 0 0 0 0 0 0.4151 1.4745 -0.1928 C 0 0 1 0 0 0 -0.1996 0.7174 0.2988 H 0 0 0 0 0 0 0.6234 2.6994 0.7543 C 0 0 0 0 0 0 -0.1477 3.8339 0.0426 C 0 0 1 0 0 0 0.0752 4.8505 0.3693 H 0 0 0 0 0 0 0.2149 3.5126 -1.4095 C 0 0 0 0 0 0 -0.3964 2.1057 -1.3533 C 0 0 2 0 0 0 -0.4079 1.5572 -2.2961 H 0 0 0 0 0 0 -1.7679 2.4455 -0.8066 C 0 0 0 0 0 0 -1.6175 3.4719 0.0330 C 0 0 0 0 0 0 4.6861 8.9701 4.5768 H 0 0 0 0 0 0 4.6451 10.1752 3.2852 H 0 0 0 0 0 0 3.1871 9.2573 3.6780 H 0 0 0 0 0 0 5.2410 6.7386 1.0888 H 0 0 0 0 0 0 4.1589 4.1933 3.6138 H 0 0 0 0 0 0 3.9214 1.7964 3.0686 H 0 0 0 0 0 0 4.8467 2.6033 -1.0563 H 0 0 0 0 0 0 5.0903 5.0219 -0.5415 H 0 0 0 0 0 0 1.9793 0.3540 1.3828 H 0 0 0 0 0 0 1.5198 0.0302 -1.3911 H 0 0 0 0 0 0 2.3768 1.5299 -1.1485 H 0 0 0 0 0 0 0.2437 2.5140 1.7598 H 0 0 0 0 0 0 1.6755 2.9676 0.8433 H 0 0 0 0 0 0 -0.2865 4.1656 -2.1273 H 0 0 0 0 0 0 1.2868 3.5333 -1.6130 H 0 0 0 0 0 0 -2.6761 1.9089 -1.0410 H 0 0 0 0 0 0 -2.3767 3.9570 0.6299 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01508268 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > 26.7726 > 7.53556e-05 > 1 > 15_S_12_16_35 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > 15_S_12_16_35 > 17_S_16_23_19_18 > 20_R_26_19_22_21 > 23_R_17_25_22_24 > ZINC01508268-848 $$$$ ZINC01516393 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.5621 1.2149 -1.8242 C 0 0 0 0 0 0 -4.5205 2.2604 -2.2375 C 0 0 0 0 0 0 -3.5217 2.5558 -1.1297 C 0 0 0 0 0 0 -2.2989 1.8537 -1.1013 C 0 0 0 0 0 0 -1.3307 2.1052 -0.1047 C 0 0 0 0 0 0 -1.5941 3.1010 0.8679 C 0 0 0 0 0 0 -2.8230 3.7903 0.8581 C 0 0 0 0 0 0 -3.7883 3.5184 -0.1305 C 0 0 0 0 0 0 -4.9748 4.1929 -0.1090 O 0 0 0 0 0 0 -0.6664 3.4109 1.8217 O 0 0 0 0 0 0 -0.0895 1.3132 -0.0987 C 0 0 0 0 0 0 0.1005 -0.0978 -0.2361 C 0 0 0 0 0 0 1.4491 -0.3003 -0.2014 C 0 0 0 0 0 0 2.0064 0.9452 -0.0229 N 0 0 0 0 0 0 2.9977 1.1367 0.0538 H 0 0 0 0 0 0 1.0837 1.9285 0.0539 N 0 0 0 0 0 0 -0.9199 -1.1312 -0.3393 C 0 0 0 0 0 0 -0.9242 -2.4045 -0.8382 C 0 0 0 0 0 0 -2.2387 -2.9105 -0.6243 C 0 0 0 0 0 0 -2.9426 -1.9183 0.0022 C 0 0 0 0 0 0 -2.1384 -0.8346 0.1825 O 0 0 0 0 0 0 -4.3260 -1.8634 0.4659 C 0 0 0 0 0 0 -5.1207 -2.7918 0.3120 O 0 0 0 0 0 0 -4.6163 -0.6936 1.0594 O 0 0 0 0 0 0 -5.9176 -0.4618 1.5628 C 0 0 0 0 0 0 -5.9547 0.9241 2.2136 C 0 0 0 0 0 0 -6.2658 1.0226 -2.6343 H 0 0 0 0 0 0 -5.0826 0.2693 -1.5717 H 0 0 0 0 0 0 -6.1332 1.5421 -0.9555 H 0 0 0 0 0 0 -5.0098 3.1837 -2.5486 H 0 0 0 0 0 0 -3.9804 1.9061 -3.1165 H 0 0 0 0 0 0 -2.0969 1.1015 -1.8492 H 0 0 0 0 0 0 -3.0225 4.5374 1.6120 H 0 0 0 0 0 0 -5.5601 3.9195 -0.7965 H 0 0 0 0 0 0 0.1751 3.0416 1.5706 H 0 0 0 0 0 0 2.0386 -1.2033 -0.2647 H 0 0 0 0 0 0 -0.0902 -2.9084 -1.3039 H 0 0 0 0 0 0 -2.6314 -3.8818 -0.8884 H 0 0 0 0 0 0 -6.6439 -0.5190 0.7508 H 0 0 0 0 0 0 -6.1772 -1.2295 2.2932 H 0 0 0 0 0 0 -5.2467 0.9869 3.0403 H 0 0 0 0 0 0 -5.6948 1.7039 1.4972 H 0 0 0 0 0 0 -6.9473 1.1456 2.6050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 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 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01516393 > 18.5437 > 6.1391e-05 > 1 > ZINC01516393-849 $$$$ ZINC01516393 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.6545 1.3312 -1.6729 C 0 0 0 0 0 0 -4.5472 2.2259 -2.2400 C 0 0 0 0 0 0 -3.4884 2.5703 -1.2040 C 0 0 0 0 0 0 -2.3192 1.7867 -1.1268 C 0 0 0 0 0 0 -1.2921 2.0739 -0.2002 C 0 0 0 0 0 0 -1.4436 3.2007 0.6491 C 0 0 0 0 0 0 -2.6204 3.9761 0.5910 C 0 0 0 0 0 0 -3.6425 3.6621 -0.3237 C 0 0 0 0 0 0 -4.7707 4.4282 -0.3456 O 0 0 0 0 0 0 -0.4624 3.5599 1.5337 O 0 0 0 0 0 0 -0.1018 1.2172 -0.1715 C 0 0 0 0 0 0 0.0823 -0.1357 -0.2838 C 0 0 0 0 0 0 1.4923 -0.3303 -0.2498 C 0 0 0 0 0 0 2.1468 0.8138 -0.1025 N 0 0 0 0 0 0 1.3451 2.7230 0.1323 H 0 0 0 0 0 0 1.1650 1.7425 -0.0470 N 0 0 0 0 0 0 -0.9293 -1.1798 -0.3616 C 0 0 0 0 0 0 -0.9233 -2.4584 -0.8454 C 0 0 0 0 0 0 -2.2287 -2.9783 -0.6119 C 0 0 0 0 0 0 -2.9382 -1.9883 0.0118 C 0 0 0 0 0 0 -2.1475 -0.8902 0.1690 O 0 0 0 0 0 0 -4.3162 -1.9508 0.4920 C 0 0 0 0 0 0 -5.1026 -2.8871 0.3435 O 0 0 0 0 0 0 -4.6143 -0.7875 1.0964 O 0 0 0 0 0 0 -5.9135 -0.5785 1.6153 C 0 0 0 0 0 0 -5.9603 0.7964 2.2884 C 0 0 0 0 0 0 -6.3992 1.1010 -2.4352 H 0 0 0 0 0 0 -5.2443 0.3862 -1.3177 H 0 0 0 0 0 0 -6.1673 1.8086 -0.8380 H 0 0 0 0 0 0 -4.9713 3.1418 -2.6522 H 0 0 0 0 0 0 -4.0700 1.7211 -3.0813 H 0 0 0 0 0 0 -2.2012 0.9434 -1.7912 H 0 0 0 0 0 0 -2.7497 4.8267 1.2434 H 0 0 0 0 0 0 -5.4142 4.1153 -0.9621 H 0 0 0 0 0 0 -0.7360 4.2228 2.1500 H 0 0 0 0 0 0 2.0505 -1.2538 -0.3013 H 0 0 0 0 0 0 -0.0860 -2.9561 -1.3125 H 0 0 0 0 0 0 -2.6101 -3.9583 -0.8598 H 0 0 0 0 0 0 -6.6462 -0.6310 0.8087 H 0 0 0 0 0 0 -6.1584 -1.3605 2.3357 H 0 0 0 0 0 0 -5.2509 0.8501 3.1146 H 0 0 0 0 0 0 -5.7094 1.5895 1.5836 H 0 0 0 0 0 0 -6.9539 1.0017 2.6863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 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 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01516393 > 13.3423 > 0.000105105 > 1 > ZINC01516393-850 $$$$ ZINC01516393 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.6545 1.3312 -1.6729 C 0 0 0 0 0 0 -4.5472 2.2259 -2.2400 C 0 0 0 0 0 0 -3.4884 2.5703 -1.2040 C 0 0 0 0 0 0 -2.3192 1.7867 -1.1268 C 0 0 0 0 0 0 -1.2921 2.0739 -0.2002 C 0 0 0 0 0 0 -1.4436 3.2007 0.6491 C 0 0 0 0 0 0 -2.6204 3.9761 0.5910 C 0 0 0 0 0 0 -3.6425 3.6621 -0.3237 C 0 0 0 0 0 0 -4.7707 4.4282 -0.3456 O 0 0 0 0 0 0 -0.4624 3.5599 1.5337 O 0 0 0 0 0 0 -0.1018 1.2172 -0.1715 C 0 0 0 0 0 0 0.0823 -0.1357 -0.2838 C 0 0 0 0 0 0 1.4923 -0.3303 -0.2498 C 0 0 0 0 0 0 2.1468 0.8138 -0.1025 N 0 0 0 0 0 0 1.3451 2.7230 0.1323 H 0 0 0 0 0 0 1.1650 1.7425 -0.0470 N 0 0 0 0 0 0 -0.9293 -1.1798 -0.3616 C 0 0 0 0 0 0 -0.9233 -2.4584 -0.8454 C 0 0 0 0 0 0 -2.2287 -2.9783 -0.6119 C 0 0 0 0 0 0 -2.9382 -1.9883 0.0118 C 0 0 0 0 0 0 -2.1475 -0.8902 0.1690 O 0 0 0 0 0 0 -4.3162 -1.9508 0.4920 C 0 0 0 0 0 0 -5.1026 -2.8871 0.3435 O 0 0 0 0 0 0 -4.6143 -0.7875 1.0964 O 0 0 0 0 0 0 -5.9135 -0.5785 1.6153 C 0 0 0 0 0 0 -5.9603 0.7964 2.2884 C 0 0 0 0 0 0 -6.3992 1.1010 -2.4352 H 0 0 0 0 0 0 -5.2443 0.3862 -1.3177 H 0 0 0 0 0 0 -6.1673 1.8086 -0.8380 H 0 0 0 0 0 0 -4.9713 3.1418 -2.6522 H 0 0 0 0 0 0 -4.0700 1.7211 -3.0813 H 0 0 0 0 0 0 -2.2012 0.9434 -1.7912 H 0 0 0 0 0 0 -2.7497 4.8267 1.2434 H 0 0 0 0 0 0 -5.4142 4.1153 -0.9621 H 0 0 0 0 0 0 -0.7360 4.2228 2.1500 H 0 0 0 0 0 0 2.0505 -1.2538 -0.3013 H 0 0 0 0 0 0 -0.0860 -2.9561 -1.3125 H 0 0 0 0 0 0 -2.6101 -3.9583 -0.8598 H 0 0 0 0 0 0 -6.6462 -0.6310 0.8087 H 0 0 0 0 0 0 -6.1584 -1.3605 2.3357 H 0 0 0 0 0 0 -5.2509 0.8501 3.1146 H 0 0 0 0 0 0 -5.7094 1.5895 1.5836 H 0 0 0 0 0 0 -6.9539 1.0017 2.6863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 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 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01516393 > 13.3423 > 0.000105105 > 1 > ZINC01516393-851 $$$$ ZINC01516501 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.2263 1.1760 1.8148 C 0 0 0 0 0 0 -5.8479 -0.2703 2.1422 C 0 0 0 0 0 0 -4.5187 -0.5115 1.7193 O 0 0 0 0 0 0 -3.9457 -1.6967 1.9862 C 0 0 0 0 0 0 -4.4892 -2.6178 2.5980 O 0 0 0 0 0 0 -2.5798 -1.7881 1.4782 C 0 0 0 0 0 0 -1.6539 -2.7893 1.5863 C 0 0 0 0 0 0 -0.4867 -2.3393 0.9075 C 0 0 0 0 0 0 -0.7778 -1.0906 0.4317 C 0 0 0 0 0 0 -2.0527 -0.7527 0.7646 O 0 0 0 0 0 0 -0.0104 -0.1227 -0.3407 C 0 0 0 0 0 0 1.1663 -0.3714 -0.9852 C 0 0 0 0 0 0 1.4936 0.7990 -1.6294 N 0 0 0 0 0 0 2.3151 0.9415 -2.2039 H 0 0 0 0 0 0 0.5865 1.7785 -1.4299 N 0 0 0 0 0 0 -0.3282 1.2438 -0.6211 C 0 0 0 0 0 0 -1.4742 2.0681 -0.1994 C 0 0 0 0 0 0 -1.7319 2.3366 1.1729 C 0 0 0 0 0 0 -2.8729 3.0814 1.5416 C 0 0 0 0 0 0 -3.7508 3.5791 0.5632 C 0 0 0 0 0 0 -3.4856 3.3429 -0.7980 C 0 0 0 0 0 0 -2.3505 2.6023 -1.1790 C 0 0 0 0 0 0 -2.1036 2.4268 -2.5116 O 0 0 0 0 0 0 -4.8473 4.2975 0.9432 O 0 0 0 0 0 0 -0.8003 1.8550 2.2745 C 0 0 0 0 0 0 -5.5800 1.8774 2.3429 H 0 0 0 0 0 0 -6.1312 1.3752 0.7472 H 0 0 0 0 0 0 -7.2549 1.3865 2.1065 H 0 0 0 0 0 0 -6.5243 -0.9618 1.6381 H 0 0 0 0 0 0 -5.9369 -0.4462 3.2154 H 0 0 0 0 0 0 -1.8089 -3.7286 2.0972 H 0 0 0 0 0 0 0.4489 -2.8648 0.7868 H 0 0 0 0 0 0 1.7707 -1.2644 -1.0506 H 0 0 0 0 0 0 -3.0791 3.2790 2.5836 H 0 0 0 0 0 0 -4.1401 3.7308 -1.5639 H 0 0 0 0 0 0 -1.1987 2.1578 -2.6326 H 0 0 0 0 0 0 -5.3437 4.6317 0.2122 H 0 0 0 0 0 0 0.2400 1.8547 1.9490 H 0 0 0 0 0 0 -0.8656 2.5049 3.1474 H 0 0 0 0 0 0 -1.0674 0.8466 2.5893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01516501 > 28.5422 > 0.000115952 > 1 > ZINC01516501-852 $$$$ ZINC01516501 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.1008 1.2296 2.0756 C 0 0 0 0 0 0 -5.7538 -0.2448 2.2964 C 0 0 0 0 0 0 -4.4609 -0.5004 1.7801 O 0 0 0 0 0 0 -3.9449 -1.7382 1.8738 C 0 0 0 0 0 0 -4.5154 -2.6997 2.3912 O 0 0 0 0 0 0 -2.6086 -1.8330 1.2929 C 0 0 0 0 0 0 -1.7459 -2.8910 1.2017 C 0 0 0 0 0 0 -0.5798 -2.4103 0.5415 C 0 0 0 0 0 0 -0.8094 -1.0894 0.2739 C 0 0 0 0 0 0 -2.0430 -0.7317 0.7228 O 0 0 0 0 0 0 -0.0165 -0.0521 -0.3704 C 0 0 0 0 0 0 1.2680 -0.2059 -0.9638 C 0 0 0 0 0 0 1.7076 0.9333 -1.4843 N 0 0 0 0 0 0 0.7918 2.7958 -1.4954 H 0 0 0 0 0 0 0.7249 1.8231 -1.2213 N 0 0 0 0 0 0 -0.3391 1.2645 -0.5491 C 0 0 0 0 0 0 -1.5108 2.0592 -0.1900 C 0 0 0 0 0 0 -1.7375 2.4645 1.1503 C 0 0 0 0 0 0 -2.8786 3.2296 1.4719 C 0 0 0 0 0 0 -3.7943 3.5999 0.4714 C 0 0 0 0 0 0 -3.5738 3.2025 -0.8606 C 0 0 0 0 0 0 -2.4415 2.4331 -1.1903 C 0 0 0 0 0 0 -2.2631 2.0539 -2.4923 O 0 0 0 0 0 0 -4.8909 4.3399 0.8047 O 0 0 0 0 0 0 -0.7698 2.0821 2.2586 C 0 0 0 0 0 0 -5.3922 1.8805 2.5883 H 0 0 0 0 0 0 -6.0784 1.4833 1.0156 H 0 0 0 0 0 0 -7.0970 1.4571 2.4542 H 0 0 0 0 0 0 -6.4842 -0.8827 1.7965 H 0 0 0 0 0 0 -5.7824 -0.4832 3.3607 H 0 0 0 0 0 0 -1.9401 -3.8876 1.5713 H 0 0 0 0 0 0 0.3152 -2.9631 0.2961 H 0 0 0 0 0 0 1.8798 -1.0933 -1.0401 H 0 0 0 0 0 0 -3.0597 3.5366 2.4920 H 0 0 0 0 0 0 -4.2695 3.4750 -1.6400 H 0 0 0 0 0 0 -1.5752 1.4100 -2.5958 H 0 0 0 0 0 0 -5.4336 4.5693 0.0658 H 0 0 0 0 0 0 0.2566 2.3214 1.9787 H 0 0 0 0 0 0 -0.9941 2.6119 3.1846 H 0 0 0 0 0 0 -0.8302 1.0125 2.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 33 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01516501 > 19.4585 > 0.000188423 > 1 > ZINC01516501-853 $$$$ ZINC01516501 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.1008 1.2296 2.0756 C 0 0 0 0 0 0 -5.7538 -0.2448 2.2964 C 0 0 0 0 0 0 -4.4609 -0.5004 1.7801 O 0 0 0 0 0 0 -3.9449 -1.7382 1.8738 C 0 0 0 0 0 0 -4.5154 -2.6997 2.3912 O 0 0 0 0 0 0 -2.6086 -1.8330 1.2929 C 0 0 0 0 0 0 -1.7459 -2.8910 1.2017 C 0 0 0 0 0 0 -0.5798 -2.4103 0.5415 C 0 0 0 0 0 0 -0.8094 -1.0894 0.2739 C 0 0 0 0 0 0 -2.0430 -0.7317 0.7228 O 0 0 0 0 0 0 -0.0165 -0.0521 -0.3704 C 0 0 0 0 0 0 1.2680 -0.2059 -0.9638 C 0 0 0 0 0 0 1.7076 0.9333 -1.4843 N 0 0 0 0 0 0 0.7918 2.7958 -1.4954 H 0 0 0 0 0 0 0.7249 1.8231 -1.2213 N 0 0 0 0 0 0 -0.3391 1.2645 -0.5491 C 0 0 0 0 0 0 -1.5108 2.0592 -0.1900 C 0 0 0 0 0 0 -1.7375 2.4645 1.1503 C 0 0 0 0 0 0 -2.8786 3.2296 1.4719 C 0 0 0 0 0 0 -3.7943 3.5999 0.4714 C 0 0 0 0 0 0 -3.5738 3.2025 -0.8606 C 0 0 0 0 0 0 -2.4415 2.4331 -1.1903 C 0 0 0 0 0 0 -2.2631 2.0539 -2.4923 O 0 0 0 0 0 0 -4.8909 4.3399 0.8047 O 0 0 0 0 0 0 -0.7698 2.0821 2.2586 C 0 0 0 0 0 0 -5.3922 1.8805 2.5883 H 0 0 0 0 0 0 -6.0784 1.4833 1.0156 H 0 0 0 0 0 0 -7.0970 1.4571 2.4542 H 0 0 0 0 0 0 -6.4842 -0.8827 1.7965 H 0 0 0 0 0 0 -5.7824 -0.4832 3.3607 H 0 0 0 0 0 0 -1.9401 -3.8876 1.5713 H 0 0 0 0 0 0 0.3152 -2.9631 0.2961 H 0 0 0 0 0 0 1.8798 -1.0933 -1.0401 H 0 0 0 0 0 0 -3.0597 3.5366 2.4920 H 0 0 0 0 0 0 -4.2695 3.4750 -1.6400 H 0 0 0 0 0 0 -1.5752 1.4100 -2.5958 H 0 0 0 0 0 0 -5.4336 4.5693 0.0658 H 0 0 0 0 0 0 0.2566 2.3214 1.9787 H 0 0 0 0 0 0 -0.9941 2.6119 3.1846 H 0 0 0 0 0 0 -0.8302 1.0125 2.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 33 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01516501 > 19.4585 > 0.000188423 > 1 > ZINC01516501-854 $$$$ ZINC01518201 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.0890 2.3601 -3.2407 C 0 0 0 0 0 0 -0.7945 1.5997 -3.4555 C 0 0 0 0 0 0 -0.3524 1.3281 -4.7671 C 0 0 0 0 0 0 0.8458 0.6223 -4.9787 C 0 0 0 0 0 0 1.6045 0.1864 -3.8778 C 0 0 0 0 0 0 1.1669 0.4557 -2.5668 C 0 0 0 0 0 0 -0.0391 1.1668 -2.3419 C 0 0 0 0 0 0 -0.5315 1.4696 -1.0900 O 0 0 0 0 0 0 0.1945 1.0279 0.0487 C 0 0 0 0 0 0 -0.5815 1.4864 1.2894 C 0 0 1 0 0 0 -1.6356 1.2282 1.1710 H 0 0 0 0 0 0 -0.0438 0.8572 2.5862 C 0 0 0 0 0 0 -0.8123 1.2624 3.7532 N 0 0 0 0 0 0 -0.5452 2.2944 4.5801 C 0 0 0 0 0 0 -1.3984 2.4519 5.5968 N 0 0 0 0 0 0 -2.3127 1.4268 5.3726 C 0 0 0 0 0 0 -1.9803 0.7108 4.2706 C 0 0 0 0 0 0 -2.7805 -0.4138 3.7916 C 0 0 0 0 0 0 -2.4958 -1.0566 2.7830 O 0 0 0 0 0 0 -3.8570 -0.6692 4.5582 N 0 0 0 0 0 0 -4.4433 -1.4354 4.2750 H 0 0 0 0 0 0 -4.2465 -0.0002 5.6758 C 0 0 0 0 0 0 -5.2621 -0.3572 6.2699 O 0 0 0 0 0 0 -3.4792 1.0555 6.0940 N 0 0 0 0 0 0 -3.8585 1.8110 7.2886 C 0 0 0 0 0 0 -0.4472 2.8911 1.3780 O 0 0 0 0 0 0 -1.8936 3.2923 -2.7105 H 0 0 0 0 0 0 -2.5764 2.6007 -4.1855 H 0 0 0 0 0 0 -2.7802 1.7645 -2.6437 H 0 0 0 0 0 0 -0.9303 1.6594 -5.6177 H 0 0 0 0 0 0 1.1817 0.4156 -5.9847 H 0 0 0 0 0 0 2.5248 -0.3560 -4.0387 H 0 0 0 0 0 0 1.7788 0.1038 -1.7510 H 0 0 0 0 0 0 0.2553 -0.0618 0.0373 H 0 0 0 0 0 0 1.2104 1.4273 0.0574 H 0 0 0 0 0 0 -0.0540 -0.2308 2.5187 H 0 0 0 0 0 0 0.9979 1.1425 2.7407 H 0 0 0 0 0 0 0.3037 2.9475 4.4342 H 0 0 0 0 0 0 -4.8450 2.2576 7.1588 H 0 0 0 0 0 0 -3.8954 1.1547 8.1590 H 0 0 0 0 0 0 -3.1583 2.6161 7.5117 H 0 0 0 0 0 0 -0.6889 3.2450 0.5317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01518201 > 10_R_26_9_12_11 > -23.4864 > 0.000114232 > 1 > 10_R_26_9_12_11 > 10_R_26_9_12_11 > ZINC01518201-855 $$$$ ZINC01518201 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.9179 2.5750 -3.3570 C 0 0 0 0 0 0 -0.6494 1.7647 -3.5425 C 0 0 0 0 0 0 -0.1379 1.5593 -4.8409 C 0 0 0 0 0 0 1.0360 0.8082 -5.0293 C 0 0 0 0 0 0 1.7015 0.2600 -3.9186 C 0 0 0 0 0 0 1.1950 0.4627 -2.6206 C 0 0 0 0 0 0 0.0124 1.2192 -2.4187 C 0 0 0 0 0 0 -0.5425 1.4621 -1.1797 O 0 0 0 0 0 0 0.0964 0.9175 -0.0349 C 0 0 0 0 0 0 -0.7384 1.3450 1.1790 C 0 0 1 0 0 0 -1.7899 1.1220 0.9878 H 0 0 0 0 0 0 -0.2949 0.6501 2.4822 C 0 0 0 0 0 0 -1.0230 1.1418 3.6685 N 0 0 0 0 0 0 -0.7492 2.3395 4.2315 C 0 0 0 0 0 0 -2.3931 1.4066 5.3710 C 0 0 0 0 0 0 -2.0498 0.5664 4.3732 C 0 0 0 0 0 0 -2.7911 -0.7214 4.2012 C 0 0 0 0 0 0 -2.5357 -1.5135 3.3006 O 0 0 0 0 0 0 -3.7576 -0.9193 5.1157 N 0 0 0 0 0 0 -4.2800 -1.7779 5.0361 H 0 0 0 0 0 0 -4.1171 -0.0957 6.1302 C 0 0 0 0 0 0 -5.0257 -0.4177 6.8848 O 0 0 0 0 0 0 -3.4397 1.0846 6.2729 N 0 0 0 0 0 0 -3.8080 2.0004 7.3575 C 0 0 0 0 0 0 -0.5782 2.7439 1.3319 O 0 0 0 0 0 0 -1.7131 3.4639 -2.7604 H 0 0 0 0 0 0 -2.3326 2.8956 -4.3130 H 0 0 0 0 0 0 -2.6732 1.9803 -2.8430 H 0 0 0 0 0 0 -0.6431 1.9758 -5.7006 H 0 0 0 0 0 0 1.4247 0.6524 -6.0258 H 0 0 0 0 0 0 2.6029 -0.3177 -4.0639 H 0 0 0 0 0 0 1.7382 0.0231 -1.7989 H 0 0 0 0 0 0 0.1113 -0.1714 -0.1078 H 0 0 0 0 0 0 1.1257 1.2699 0.0560 H 0 0 0 0 0 0 -0.4257 -0.4294 2.4014 H 0 0 0 0 0 0 0.7711 0.8125 2.6528 H 0 0 0 0 0 0 -0.0130 3.0437 3.8666 H 0 0 0 0 0 0 -4.8466 2.3203 7.2508 H 0 0 0 0 0 0 -3.7164 1.5037 8.3258 H 0 0 0 0 0 0 -3.1900 2.8965 7.3912 H 0 0 0 0 0 0 -0.6653 3.1129 0.4581 H 0 0 0 0 0 0 -1.5844 2.5094 5.2789 N 0 3 0 0 0 0 -1.6105 3.3316 5.8708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 42 2 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC01518201 > 10_R_25_9_12_11 > 0.418455 > 8.836e-05 > 1 > 10_R_25_9_12_11 > 10_R_25_9_12_11 > ZINC01518201-856 $$$$ ZINC01542456 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -3.6095 -10.4293 0.0548 C 0 0 0 0 0 0 -4.0965 -9.1039 0.0503 C 0 0 0 0 0 0 -3.2053 -8.0052 0.0414 C 0 0 0 0 0 0 -1.8079 -8.2974 0.0371 C 0 0 0 0 0 0 -1.3088 -9.6096 0.0415 C 0 0 0 0 0 0 -2.2205 -10.6800 0.0504 C 0 0 0 0 0 0 -1.7489 -11.9564 0.0546 O 0 0 0 0 0 0 -1.0666 -7.1200 0.0284 O 0 0 0 0 0 0 -1.9906 -6.1126 0.0273 C 0 0 0 0 0 0 -3.2634 -6.5777 0.0347 C 0 0 0 0 0 0 -4.4454 -5.6850 0.0352 C 0 0 0 0 0 0 -5.6028 -6.0913 0.0418 O 0 0 0 0 0 0 -4.1301 -4.3701 0.0275 N 0 0 0 0 0 0 -4.9055 -3.7263 0.0276 H 0 0 0 0 0 0 -2.7963 -3.8314 0.0195 C 0 0 0 0 0 0 -1.6755 -4.7007 0.0192 C 0 0 0 0 0 0 -0.3698 -4.1787 0.0114 C 0 0 0 0 0 0 -0.1755 -2.7829 0.0038 C 0 0 0 0 0 0 -1.2869 -1.9001 0.0040 C 0 0 0 0 0 0 -2.5918 -2.4368 0.0119 C 0 0 0 0 0 0 -1.1853 -0.5262 -0.0030 O 0 0 0 0 0 0 0.1101 0.0575 -0.0111 C 0 0 0 0 0 0 -0.0404 1.5834 -0.0179 C 0 0 0 0 0 0 1.3106 2.3102 -0.0269 C 0 0 0 0 0 0 1.0917 3.7057 -0.0328 O 0 0 0 0 0 0 -4.3179 -11.2456 0.0616 H 0 0 0 0 0 0 -5.1601 -8.9114 0.0537 H 0 0 0 0 0 0 -0.2452 -9.7886 0.0380 H 0 0 0 0 0 0 -2.4246 -12.6168 0.0606 H 0 0 0 0 0 0 0.4780 -4.8484 0.0112 H 0 0 0 0 0 0 0.8391 -2.4154 -0.0021 H 0 0 0 0 0 0 -3.4342 -1.7607 0.0121 H 0 0 0 0 0 0 0.6619 -0.2622 -0.8966 H 0 0 0 0 0 0 0.6691 -0.2536 0.8729 H 0 0 0 0 0 0 -0.6227 1.8833 -0.8900 H 0 0 0 0 0 0 -0.6157 1.8917 0.8560 H 0 0 0 0 0 0 1.8975 2.0399 0.8522 H 0 0 0 0 0 0 1.8904 2.0314 -0.9081 H 0 0 0 0 0 0 1.9253 4.1537 -0.0383 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 29 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 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 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC01542456 > -1.20117 > 7.59052e-05 > 1 > ZINC01542456-857 $$$$ ZINC01556760 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.0670 2.9529 1.1640 C 0 0 0 0 0 0 0.7545 2.1774 0.0372 C 0 0 0 0 0 0 0.0528 2.3956 -1.1711 O 0 0 0 0 0 0 0.4889 1.8023 -2.3043 C 0 0 0 0 0 0 1.4792 1.0661 -2.3657 O 0 0 0 0 0 0 -0.3553 2.1139 -3.5482 C 0 0 0 0 0 0 -1.3733 2.9684 -3.3919 N 0 0 0 0 0 0 -2.1414 3.2915 -4.4298 C 0 0 0 0 0 0 -1.8984 2.7127 -5.6863 C 0 0 0 0 0 0 -2.4457 2.7100 -7.0172 C 0 0 0 0 0 0 -1.7465 1.9230 -7.8026 N 0 0 0 0 0 0 -0.7399 1.3929 -7.0473 N 0 0 0 0 0 0 -0.7930 1.8333 -5.7251 C 0 0 0 0 0 0 0.0072 1.5102 -4.6817 N 0 0 0 0 0 0 0.1797 0.4890 -7.6513 C 0 0 0 0 0 0 1.5148 0.3893 -7.1940 C 0 0 0 0 0 0 2.4169 -0.5051 -7.8030 C 0 0 0 0 0 0 1.9970 -1.3078 -8.8800 C 0 0 0 0 0 0 0.6733 -1.2141 -9.3484 C 0 0 0 0 0 0 -0.2290 -0.3203 -8.7388 C 0 0 0 0 0 0 -3.6583 3.4214 -7.5465 C 0 0 0 0 0 0 -3.7336 4.8232 -7.1142 C 0 0 0 0 0 0 -3.7930 5.9247 -6.7609 N 0 0 0 0 0 0 -3.1225 4.1535 -4.1642 N 0 0 0 0 0 0 -0.9647 2.6247 1.2924 H 0 0 0 0 0 0 0.5862 2.8041 2.1108 H 0 0 0 0 0 0 0.0552 4.0224 0.9527 H 0 0 0 0 0 0 0.7711 1.1114 0.2692 H 0 0 0 0 0 0 1.7892 2.5068 -0.0700 H 0 0 0 0 0 0 1.8639 0.9978 -6.3727 H 0 0 0 0 0 0 3.4324 -0.5734 -7.4407 H 0 0 0 0 0 0 2.6898 -1.9938 -9.3462 H 0 0 0 0 0 0 0.3478 -1.8278 -10.1757 H 0 0 0 0 0 0 -1.2420 -0.2623 -9.1094 H 0 0 0 0 0 0 -3.6715 3.4155 -8.6365 H 0 0 0 0 0 0 -4.5690 2.9252 -7.2126 H 0 0 0 0 0 0 -3.3518 4.8462 -4.8668 H 0 0 0 0 0 0 -3.0704 4.5443 -3.2357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 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 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 3 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC01556760 > -59.8763 > 8.79581e-05 > 1 > ZINC01556760-858 $$$$ ZINC01559383 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.6529 1.7449 2.4470 C 0 0 0 0 0 0 -1.6068 1.8404 0.9887 N 0 0 0 0 0 0 -0.4154 1.2180 0.3923 C 0 0 0 0 0 0 -0.6283 -0.1978 -0.1323 C 0 0 0 0 0 0 0.3955 -0.9051 -0.6531 C 0 0 0 0 0 0 0.2887 -2.1756 -1.2279 N 0 0 0 0 0 0 -0.3355 -2.4175 -2.4091 C 0 0 0 0 0 0 -0.8061 -1.6135 -3.2172 O 0 0 0 0 0 0 -0.2886 -3.8896 -2.6001 C 0 0 0 0 0 0 -0.7716 -4.6846 -3.6527 C 0 0 0 0 0 0 -0.5681 -6.0820 -3.5461 C 0 0 0 0 0 0 0.0967 -6.6375 -2.4197 C 0 0 0 0 0 0 0.5724 -5.8075 -1.3754 C 0 0 0 0 0 0 0.3545 -4.4264 -1.5122 C 0 0 0 0 0 0 0.7205 -3.3027 -0.6140 C 0 0 0 0 0 0 1.3043 -3.4159 0.4662 O 0 0 0 0 0 0 -1.9316 -0.6512 0.0043 N 0 0 0 0 0 0 -2.1161 -1.9941 0.3892 O 0 0 0 0 0 0 -2.5109 2.5590 0.2676 C 0 0 0 0 0 0 -2.5843 2.4371 -1.1405 C 0 0 0 0 0 0 -3.5252 3.1714 -1.8874 C 0 0 0 0 0 0 -4.4213 4.0554 -1.2417 C 0 0 0 0 0 0 -4.3503 4.1816 0.1574 C 0 0 0 0 0 0 -3.4114 3.4450 0.9042 C 0 0 0 0 0 0 -5.3717 4.8116 -1.8910 O 0 0 0 0 0 0 -5.4699 4.6936 -3.3029 C 0 0 0 0 0 0 -1.3094 2.6756 2.9007 H 0 0 0 0 0 0 -2.6675 1.5460 2.7947 H 0 0 0 0 0 0 -1.0217 0.9372 2.8205 H 0 0 0 0 0 0 0.3948 1.1930 1.1232 H 0 0 0 0 0 0 -0.0425 1.8421 -0.4216 H 0 0 0 0 0 0 1.4014 -0.5146 -0.7000 H 0 0 0 0 0 0 -1.2765 -4.2425 -4.5005 H 0 0 0 0 0 0 -0.9244 -6.7340 -4.3310 H 0 0 0 0 0 0 0.2398 -7.7070 -2.3585 H 0 0 0 0 0 0 1.0791 -6.2114 -0.5099 H 0 0 0 0 0 0 -2.5578 0.0019 0.4739 H 0 0 0 0 0 0 -1.8112 -2.0503 1.2855 H 0 0 0 0 0 0 -1.9312 1.7653 -1.6771 H 0 0 0 0 0 0 -3.5379 3.0324 -2.9571 H 0 0 0 0 0 0 -5.0259 4.8546 0.6640 H 0 0 0 0 0 0 -3.3951 3.5870 1.9733 H 0 0 0 0 0 0 -4.5444 4.9979 -3.7936 H 0 0 0 0 0 0 -5.7198 3.6746 -3.6014 H 0 0 0 0 0 0 -6.2642 5.3466 -3.6641 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 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 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01559383 > 38.6375 > 4.62128e-05 > 1 > ZINC01559383-859 $$$$ ZINC01562968 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 6.8238 5.4045 10.7831 C 0 0 0 0 0 0 5.7275 4.7796 9.9162 C 0 0 0 0 0 0 6.3177 4.1934 8.7658 O 0 0 0 0 0 0 5.5380 3.5879 7.8677 C 0 0 0 0 0 0 4.3111 3.4856 7.9425 O 0 0 0 0 0 0 6.3423 3.1004 6.8473 N 0 0 0 0 0 0 5.9102 2.3889 5.6941 C 0 0 0 0 0 0 6.8349 1.9556 4.7206 C 0 0 0 0 0 0 6.3967 1.2508 3.5797 C 0 0 0 0 0 0 4.9994 0.9796 3.4351 C 0 0 0 0 0 0 4.1164 1.4447 4.4374 C 0 0 0 0 0 0 2.7929 1.2392 4.3439 N 0 0 0 0 0 0 4.5263 0.3026 2.3624 N 0 0 0 0 0 0 5.4172 -0.0819 1.4151 C 0 0 0 0 0 0 6.7977 0.1851 1.5599 C 0 0 0 0 0 0 7.2860 0.8446 2.6379 N 0 0 0 0 0 0 4.8889 -0.8236 0.1854 C 0 0 0 0 0 0 3.4291 -0.8488 0.0060 N 0 0 0 0 0 0 2.8557 -2.1917 -0.0880 C 0 0 0 0 0 0 2.6549 0.2664 -0.0770 C 0 0 0 0 0 0 1.2785 0.2162 0.2526 C 0 0 0 0 0 0 0.4771 1.3727 0.1906 C 0 0 0 0 0 0 1.0387 2.6003 -0.2036 C 0 0 0 0 0 0 2.4030 2.6665 -0.5387 C 0 0 0 0 0 0 3.2035 1.5094 -0.4766 C 0 0 0 0 0 0 6.3967 5.8628 11.6753 H 0 0 0 0 0 0 7.5450 4.6540 11.1073 H 0 0 0 0 0 0 7.3638 6.1786 10.2375 H 0 0 0 0 0 0 5.0057 5.5408 9.6159 H 0 0 0 0 0 0 5.1864 4.0206 10.4832 H 0 0 0 0 0 0 7.3253 3.2926 6.9781 H 0 0 0 0 0 0 7.8926 2.1550 4.8254 H 0 0 0 0 0 0 2.4382 0.7993 3.5014 H 0 0 0 0 0 0 2.1122 1.6386 4.9716 H 0 0 0 0 0 0 7.5106 -0.1283 0.8092 H 0 0 0 0 0 0 5.2791 -1.8408 0.2407 H 0 0 0 0 0 0 5.3404 -0.3894 -0.7078 H 0 0 0 0 0 0 2.0041 -2.2075 -0.7705 H 0 0 0 0 0 0 3.5716 -2.9203 -0.4708 H 0 0 0 0 0 0 2.5153 -2.5337 0.8901 H 0 0 0 0 0 0 0.8142 -0.7084 0.5613 H 0 0 0 0 0 0 -0.5741 1.3148 0.4351 H 0 0 0 0 0 0 0.4209 3.4858 -0.2638 H 0 0 0 0 0 0 2.8331 3.6050 -0.8583 H 0 0 0 0 0 0 4.2408 1.5962 -0.7586 H 0 0 0 0 0 0 4.6007 2.1138 5.5018 N 0 3 0 0 0 0 3.9757 2.4578 6.2477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 46 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 11 46 2 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC01562968 > 56.2262 > 8.2731e-05 > 1 > ZINC01562968-860 $$$$ ZINC01564714 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.6237 6.2796 -5.2906 C 0 0 0 0 0 0 -7.0096 5.5936 -4.0808 C 0 0 0 0 0 0 -6.0301 6.2835 -3.3456 C 0 0 0 0 0 0 -5.4373 5.6904 -2.2219 C 0 0 0 0 0 0 -5.7991 4.3938 -1.8018 C 0 0 0 0 0 0 -6.7873 3.6788 -2.5417 C 0 0 0 0 0 0 -7.3935 4.2876 -3.6820 C 0 0 0 0 0 0 -8.3780 3.5806 -4.4142 C 0 0 0 0 0 0 -8.7656 2.2840 -4.0372 C 0 0 0 0 0 0 -8.1696 1.6773 -2.9217 C 0 0 0 0 0 0 -7.1925 2.3679 -2.1833 C 0 0 0 0 0 0 -5.1036 3.8394 -0.5536 C 0 0 0 0 0 0 -3.6500 3.4063 -0.7782 C 0 0 0 0 0 0 -2.5514 4.1969 -0.5762 C 0 0 0 0 0 0 -1.2553 3.7108 -0.8107 N 0 0 0 0 0 0 -1.0810 2.5139 -1.2440 C 0 0 0 0 0 0 -2.1575 1.6659 -1.4537 N 0 0 0 0 0 0 -2.0176 0.7226 -1.7700 H 0 0 0 0 0 0 -3.4360 2.0178 -1.2201 C 0 0 0 0 0 0 -4.3205 1.1749 -1.3587 O 0 0 0 0 0 0 0.1465 1.9612 -1.5227 N 0 0 0 0 0 0 -2.5807 5.6341 -0.0539 C 0 0 0 0 0 0 -1.7139 5.7947 1.0288 O 0 0 0 0 0 0 -2.1295 5.1482 2.2234 C 0 0 0 0 0 0 -2.2261 6.4928 -1.0886 O 0 0 0 0 0 0 -2.3076 7.8697 -0.7543 C 0 0 0 0 0 0 -8.7006 6.3903 -5.1609 H 0 0 0 0 0 0 -7.2039 7.2742 -5.4426 H 0 0 0 0 0 0 -7.4357 5.6991 -6.1942 H 0 0 0 0 0 0 -5.7234 7.2769 -3.6389 H 0 0 0 0 0 0 -4.6918 6.2537 -1.6862 H 0 0 0 0 0 0 -8.8525 4.0169 -5.2790 H 0 0 0 0 0 0 -9.5156 1.7547 -4.6065 H 0 0 0 0 0 0 -8.4559 0.6772 -2.6308 H 0 0 0 0 0 0 -6.7645 1.8422 -1.3475 H 0 0 0 0 0 0 -5.6549 3.0197 -0.1005 H 0 0 0 0 0 0 -5.1672 4.5969 0.2221 H 0 0 0 0 0 0 0.3175 1.0409 -1.8945 H 0 0 0 0 0 0 0.9901 2.5066 -1.4149 H 0 0 0 0 0 0 -3.5768 5.9194 0.2753 H 0 0 0 0 0 0 -3.1050 5.5087 2.5521 H 0 0 0 0 0 0 -2.1778 4.0653 2.1041 H 0 0 0 0 0 0 -1.4118 5.3599 3.0159 H 0 0 0 0 0 0 -3.3177 8.1484 -0.4521 H 0 0 0 0 0 0 -1.6173 8.1282 0.0496 H 0 0 0 0 0 0 -2.0416 8.4696 -1.6244 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 12 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01564714 > -26.4217 > 9.27655e-05 > 1 > ZINC01564714-861 $$$$ ZINC01564714 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.7205 7.0596 -4.0870 C 0 0 0 0 0 0 -7.1473 6.1185 -3.0398 C 0 0 0 0 0 0 -6.9355 6.6098 -1.7383 C 0 0 0 0 0 0 -6.3953 5.7794 -0.7443 C 0 0 0 0 0 0 -6.0447 4.4428 -1.0294 C 0 0 0 0 0 0 -6.3063 3.9170 -2.3247 C 0 0 0 0 0 0 -6.8413 4.7654 -3.3374 C 0 0 0 0 0 0 -7.0713 4.2426 -4.6329 C 0 0 0 0 0 0 -6.7962 2.8953 -4.9257 C 0 0 0 0 0 0 -6.2970 2.0504 -3.9220 C 0 0 0 0 0 0 -6.0590 2.5571 -2.6325 C 0 0 0 0 0 0 -5.3979 3.6225 0.0894 C 0 0 0 0 0 0 -4.0054 3.0371 -0.1917 C 0 0 0 0 0 0 -2.9441 3.7456 -0.6513 C 0 0 0 0 0 0 -1.7159 3.1605 -0.8667 N 0 0 0 0 0 0 -1.5666 1.8193 -0.6102 C 0 0 0 0 0 0 -2.5058 1.0660 -0.1484 N 0 0 0 0 0 0 -1.0226 3.8030 -1.2258 H 0 0 0 0 0 0 -3.7759 1.6065 0.1042 C 0 0 0 0 0 0 -4.6644 0.8924 0.5634 O 0 0 0 0 0 0 -0.3272 1.2960 -0.8676 N 0 0 0 0 0 0 -2.8895 5.2266 -0.9647 C 0 0 0 0 0 0 -1.7792 5.8013 -0.3459 O 0 0 0 0 0 0 -1.9394 6.0265 1.0492 C 0 0 0 0 0 0 -2.7595 5.3619 -2.3381 O 0 0 0 0 0 0 -3.0345 6.6713 -2.8101 C 0 0 0 0 0 0 -8.6773 6.6852 -4.4522 H 0 0 0 0 0 0 -7.8879 8.0573 -3.6808 H 0 0 0 0 0 0 -7.0360 7.1547 -4.9302 H 0 0 0 0 0 0 -7.1831 7.6327 -1.4941 H 0 0 0 0 0 0 -6.2363 6.1870 0.2435 H 0 0 0 0 0 0 -7.4691 4.8604 -5.4226 H 0 0 0 0 0 0 -6.9807 2.5072 -5.9168 H 0 0 0 0 0 0 -6.1008 1.0095 -4.1353 H 0 0 0 0 0 0 -5.7019 1.8660 -1.8865 H 0 0 0 0 0 0 -6.1085 2.8322 0.3345 H 0 0 0 0 0 0 -5.3195 4.2173 0.9990 H 0 0 0 0 0 0 -0.1550 0.3138 -0.7089 H 0 0 0 0 0 0 0.4613 1.7822 -1.2603 H 0 0 0 0 0 0 -3.7932 5.7280 -0.6230 H 0 0 0 0 0 0 -2.7681 6.7075 1.2482 H 0 0 0 0 0 0 -2.1126 5.0974 1.5939 H 0 0 0 0 0 0 -1.0332 6.4809 1.4498 H 0 0 0 0 0 0 -4.0665 6.9578 -2.6045 H 0 0 0 0 0 0 -2.3687 7.4070 -2.3570 H 0 0 0 0 0 0 -2.8897 6.7069 -3.8897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 12 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01564714 > -59.2624 > 7.66172e-05 > 1 > ZINC01564714-862 $$$$ ZINC01564714 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.3852 5.6879 -5.9220 C 0 0 0 0 0 0 -6.8364 5.2421 -4.5757 C 0 0 0 0 0 0 -5.6907 5.8857 -4.0746 C 0 0 0 0 0 0 -5.1486 5.5064 -2.8383 C 0 0 0 0 0 0 -5.7350 4.4791 -2.0731 C 0 0 0 0 0 0 -6.8942 3.8125 -2.5664 C 0 0 0 0 0 0 -7.4427 4.2018 -3.8251 C 0 0 0 0 0 0 -8.5911 3.5400 -4.3221 C 0 0 0 0 0 0 -9.1961 2.5009 -3.5956 C 0 0 0 0 0 0 -8.6581 2.1099 -2.3605 C 0 0 0 0 0 0 -7.5196 2.7588 -1.8509 C 0 0 0 0 0 0 -5.0543 4.1500 -0.7461 C 0 0 0 0 0 0 -3.6381 3.6001 -0.9231 C 0 0 0 0 0 0 -2.4974 4.2006 -0.3336 C 0 0 0 0 0 0 -1.2677 3.6744 -0.5070 N 0 0 0 0 0 0 -1.1841 2.5843 -1.2290 C 0 0 0 0 0 0 -2.1595 1.9326 -1.8208 N 0 0 0 0 0 0 -5.0995 2.3874 -2.5327 H 0 0 0 0 0 0 -3.3906 2.4396 -1.6782 C 0 0 0 0 0 0 -4.4110 1.7835 -2.2941 O 0 0 0 0 0 0 0.0604 2.0702 -1.3770 N 0 0 0 0 0 0 -2.5779 5.4753 0.5173 C 0 0 0 0 0 0 -1.3473 5.7631 1.1178 O 0 0 0 0 0 0 -1.0959 5.0491 2.3206 C 0 0 0 0 0 0 -2.9554 6.5091 -0.3353 O 0 0 0 0 0 0 -3.2057 7.7370 0.3286 C 0 0 0 0 0 0 -8.4090 6.0477 -5.8174 H 0 0 0 0 0 0 -6.7918 6.4972 -6.3479 H 0 0 0 0 0 0 -7.3739 4.8604 -6.6319 H 0 0 0 0 0 0 -5.2150 6.6764 -4.6369 H 0 0 0 0 0 0 -4.2640 6.0119 -2.4769 H 0 0 0 0 0 0 -9.0280 3.8131 -5.2701 H 0 0 0 0 0 0 -10.0706 2.0027 -3.9887 H 0 0 0 0 0 0 -9.1184 1.3076 -1.8018 H 0 0 0 0 0 0 -7.1565 2.4033 -0.9019 H 0 0 0 0 0 0 -5.6057 3.4485 -0.1280 H 0 0 0 0 0 0 -5.0588 5.0721 -0.1688 H 0 0 0 0 0 0 0.1678 1.4169 -2.1339 H 0 0 0 0 0 0 0.8141 2.7080 -1.1873 H 0 0 0 0 0 0 -3.3394 5.3696 1.2925 H 0 0 0 0 0 0 -1.8189 5.3120 3.0936 H 0 0 0 0 0 0 -1.1228 3.9690 2.1725 H 0 0 0 0 0 0 -0.1042 5.3067 2.6921 H 0 0 0 0 0 0 -4.0065 7.6380 1.0624 H 0 0 0 0 0 0 -2.3125 8.1092 0.8325 H 0 0 0 0 0 0 -3.5117 8.4873 -0.4004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 12 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 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 19 2 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 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC01564714 > -137.102 > 7.02831e-05 > 1 > ZINC01564714-863 $$$$ ZINC01565908 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 12.7434 1.8483 -2.4199 C 0 0 0 0 0 0 11.7698 1.2478 -3.1255 C 0 0 0 0 0 0 10.3373 1.2096 -2.7835 C 0 0 0 0 0 0 9.4504 0.5275 -3.6416 C 0 0 0 0 0 0 8.0735 0.4660 -3.3537 C 0 0 0 0 0 0 7.5516 1.0919 -2.2027 C 0 0 0 0 0 0 8.4398 1.7695 -1.3341 C 0 0 0 0 0 0 9.8165 1.8287 -1.6253 C 0 0 0 0 0 0 6.1523 0.9714 -1.9771 N 0 0 0 0 0 0 5.3578 1.6417 -1.1242 C 0 0 0 0 0 0 5.7315 2.5326 -0.3650 O 0 0 0 0 0 0 3.8787 1.2551 -1.1407 C 0 0 0 0 0 0 3.3583 0.8985 0.2636 C 0 0 0 0 0 0 1.9589 0.5111 0.2335 N 0 0 0 0 0 0 0.8776 1.2470 0.6725 C 0 0 0 0 0 0 -0.2869 0.6675 0.5394 N 0 0 0 0 0 0 0.0264 -0.5603 -0.0298 C 0 0 0 0 0 0 1.4273 -0.6788 -0.2291 C 0 0 0 0 0 0 2.0846 -1.7450 -0.7696 N 0 0 0 0 0 0 1.2319 -2.7193 -1.1028 C 0 0 0 0 0 0 -0.0999 -2.7440 -0.9737 N 0 0 0 0 0 0 -0.7348 -1.6798 -0.4404 C 0 0 0 0 0 0 -2.0638 -1.7345 -0.3251 N 0 0 0 0 0 0 12.5532 2.3789 -1.4998 H 0 0 0 0 0 0 13.7669 1.8149 -2.7635 H 0 0 0 0 0 0 12.0532 0.7394 -4.0362 H 0 0 0 0 0 0 9.8241 0.0436 -4.5321 H 0 0 0 0 0 0 7.4228 -0.0649 -4.0327 H 0 0 0 0 0 0 8.0943 2.2486 -0.4310 H 0 0 0 0 0 0 10.4608 2.3566 -0.9399 H 0 0 0 0 0 0 5.6784 0.3003 -2.5596 H 0 0 0 0 0 0 3.7178 0.4164 -1.8193 H 0 0 0 0 0 0 3.3148 2.0963 -1.5446 H 0 0 0 0 0 0 3.4804 1.7394 0.9486 H 0 0 0 0 0 0 3.9311 0.0688 0.6821 H 0 0 0 0 0 0 0.9802 2.2368 1.0970 H 0 0 0 0 0 0 1.6753 -3.6070 -1.5336 H 0 0 0 0 0 0 -2.5424 -0.9419 0.0772 H 0 0 0 0 0 0 -2.5565 -2.5584 -0.6279 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 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 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01565908 > -11.2324 > 8.08266e-05 > 1 > ZINC01565908-864 $$$$ ZINC01583340 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1781 6.5762 -4.0207 C 0 0 0 0 0 0 -2.0019 5.0903 -3.7551 C 0 0 0 0 0 0 -2.5458 4.1570 -4.5694 C 0 0 0 0 0 0 -2.3944 2.7203 -4.3407 C 0 0 0 0 0 0 -2.8806 1.8550 -5.0615 O 0 0 0 0 0 0 -1.6702 2.3796 -3.2627 N 0 0 0 0 0 0 -1.5470 1.3981 -3.0724 H 0 0 0 0 0 0 -1.0680 3.2843 -2.3594 C 0 0 0 0 0 0 -1.2160 4.6709 -2.5760 C 0 0 0 0 0 0 -0.6202 5.5739 -1.6700 C 0 0 0 0 0 0 0.1086 5.0872 -0.5681 C 0 0 0 0 0 0 0.2497 3.7006 -0.3630 C 0 0 0 0 0 0 -0.3414 2.7782 -1.2622 C 0 0 0 0 0 0 -0.2625 1.4031 -1.1455 O 0 0 0 0 0 0 0.3145 0.8611 0.0037 C 0 0 0 0 0 0 -0.3778 1.1909 1.1697 O 0 0 0 0 0 0 -1.6873 0.7696 1.3048 C 0 0 0 0 0 0 -2.3523 -0.1020 0.4065 C 0 0 0 0 0 0 -3.6933 -0.4705 0.6311 C 0 0 0 0 0 0 -4.3892 0.0213 1.7520 C 0 0 0 0 0 0 -3.7438 0.8903 2.6574 C 0 0 0 0 0 0 -2.4005 1.2524 2.4211 C 0 0 0 0 0 0 -1.7559 2.1280 3.3237 N 0 0 0 0 0 0 -0.7991 2.3677 3.1192 H 0 0 0 0 0 0 -2.3142 2.6683 4.4187 C 0 0 0 0 0 0 -1.6681 3.4237 5.1374 O 0 0 0 0 0 0 -3.7053 2.2911 4.6679 C 0 0 0 0 0 0 -4.3959 1.4586 3.8554 C 0 0 0 0 0 0 -5.8411 1.0865 4.1425 C 0 0 0 0 0 0 -2.7742 6.7527 -4.9166 H 0 0 0 0 0 0 -2.6852 7.0565 -3.1833 H 0 0 0 0 0 0 -1.2097 7.0563 -4.1648 H 0 0 0 0 0 0 -3.1198 4.4667 -5.4297 H 0 0 0 0 0 0 -0.7169 6.6407 -1.8061 H 0 0 0 0 0 0 0.5596 5.7817 0.1262 H 0 0 0 0 0 0 0.8110 3.3715 0.4977 H 0 0 0 0 0 0 0.3639 -0.2239 -0.0994 H 0 0 0 0 0 0 1.3467 1.2031 0.0926 H 0 0 0 0 0 0 -1.8593 -0.4970 -0.4682 H 0 0 0 0 0 0 -4.1922 -1.1320 -0.0626 H 0 0 0 0 0 0 -5.4170 -0.2730 1.9029 H 0 0 0 0 0 0 -4.1847 2.7051 5.5421 H 0 0 0 0 0 0 -6.2036 1.5684 5.0511 H 0 0 0 0 0 0 -6.4863 1.3978 3.3204 H 0 0 0 0 0 0 -5.9392 0.0086 4.2750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC01583340 > -8.00669 > 0.000182465 > 1 > ZINC01583340-865 $$$$ ZINC01633085 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0863 -0.3279 0.7289 C 0 0 0 0 0 0 -2.1682 1.0790 0.5545 O 0 0 0 0 0 0 -1.0077 1.7631 0.2560 C 0 0 0 0 0 0 0.2613 1.1579 0.0791 C 0 0 0 0 0 0 1.3982 1.9411 -0.2191 C 0 0 0 0 0 0 1.2611 3.3421 -0.3496 C 0 0 0 0 0 0 0.0040 3.9497 -0.1790 C 0 0 0 0 0 0 -1.1186 3.1603 0.1232 C 0 0 0 0 0 0 -2.3396 3.7351 0.2941 O 0 0 0 0 0 0 2.7512 1.2567 -0.3959 C 0 0 1 0 0 0 2.7266 0.2601 0.0509 H 0 0 0 0 0 0 3.4573 1.2160 -1.7575 C 0 0 2 0 0 0 3.7635 0.2164 -2.0623 H 0 0 0 0 0 0 4.5593 2.0377 -1.0794 C 0 0 0 0 0 0 5.6242 2.5287 -1.3829 O 0 0 0 0 0 0 3.8826 2.0484 0.1103 N 0 0 0 0 0 0 4.2178 2.5617 1.3730 N 0 0 0 0 0 0 4.3295 1.7537 2.4340 C 0 0 0 0 0 0 4.1250 0.5402 2.3804 O 0 0 0 0 0 0 4.8010 2.4090 3.6998 C 0 0 0 0 0 0 4.4097 3.7278 4.0316 C 0 0 0 0 0 0 4.8502 4.3219 5.2308 C 0 0 0 0 0 0 5.6768 3.6013 6.1143 C 0 0 0 0 0 0 6.0581 2.2830 5.7989 C 0 0 0 0 0 0 5.6164 1.6890 4.6003 C 0 0 0 0 0 0 6.0951 4.1666 7.2535 N 0 0 0 0 0 0 2.7753 2.0823 -3.2088 Cl 0 0 0 0 0 0 -1.7529 -0.8239 -0.1837 H 0 0 0 0 0 0 -1.4163 -0.5901 1.5490 H 0 0 0 0 0 0 -3.0740 -0.7188 0.9735 H 0 0 0 0 0 0 0.3832 0.0903 0.1754 H 0 0 0 0 0 0 2.1126 3.9614 -0.5899 H 0 0 0 0 0 0 -0.1027 5.0197 -0.2819 H 0 0 0 0 0 0 -2.9653 3.0491 0.4845 H 0 0 0 0 0 0 4.4932 3.5313 1.3445 H 0 0 0 0 0 0 3.7597 4.2923 3.3794 H 0 0 0 0 0 0 4.5436 5.3307 5.4662 H 0 0 0 0 0 0 6.6872 1.7155 6.4690 H 0 0 0 0 0 0 5.9075 0.6739 4.3691 H 0 0 0 0 0 0 6.5871 3.6273 7.9510 H 0 0 0 0 0 0 5.7345 5.0594 7.5569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01633085 > 10_S_16_12_5_11 > 12_R_27_14_10_13 > -10.7108 > 0.000142639 > 1 > 10_S_16_12_5_11 > 12_R_27_14_10_13 > 10_S_16_12_5_11 > 12_R_27_14_10_13 > ZINC01633085-866 $$$$ ZINC01639371 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.7452 3.0936 2.9734 C 0 0 0 0 0 0 1.0590 1.7733 3.1671 C 0 0 0 0 0 0 0.0762 1.1629 2.3242 C 0 0 0 0 0 0 -0.1896 -0.0062 2.9730 C 0 0 0 0 0 0 0.5871 -0.0576 4.1149 N 0 0 0 0 0 0 1.3638 1.0396 4.2359 N 0 0 0 0 0 0 0.5890 -1.1389 5.0752 C 0 0 0 0 0 0 1.4615 -1.0134 6.1533 N 0 0 0 0 0 0 2.0220 -0.1751 6.1913 H 0 0 0 0 0 0 1.6085 -1.9285 7.1251 C 0 0 0 0 0 0 2.4065 -1.7570 8.0417 O 0 0 0 0 0 0 0.7574 -3.1045 6.9835 C 0 0 0 0 0 0 -0.1125 -3.2024 5.9481 C 0 0 0 0 0 0 -0.1659 -2.1923 4.9763 N 0 0 0 0 0 0 -0.9544 -4.3972 5.7327 C 0 0 0 0 0 0 -0.5048 -5.6806 6.1184 C 0 0 0 0 0 0 -1.3243 -6.8093 5.9198 C 0 0 0 0 0 0 -2.5989 -6.6631 5.3399 C 0 0 0 0 0 0 -3.0550 -5.3869 4.9585 C 0 0 0 0 0 0 -2.2365 -4.2575 5.1556 C 0 0 0 0 0 0 -1.0664 -0.9632 2.5550 O 0 0 0 0 0 0 -0.5130 1.6873 1.0427 C 0 0 0 0 0 0 -0.0756 0.8485 -0.1637 C 0 0 0 0 0 0 -0.5639 1.4418 -1.3486 O 0 0 0 0 0 0 1.0416 3.9175 3.0914 H 0 0 0 0 0 0 2.5508 3.2397 3.6937 H 0 0 0 0 0 0 2.1778 3.1653 1.9756 H 0 0 0 0 0 0 0.8289 -3.8832 7.7282 H 0 0 0 0 0 0 0.4737 -5.8143 6.5554 H 0 0 0 0 0 0 -0.9736 -7.7888 6.2116 H 0 0 0 0 0 0 -3.2270 -7.5293 5.1885 H 0 0 0 0 0 0 -4.0345 -5.2730 4.5168 H 0 0 0 0 0 0 -2.6022 -3.2826 4.8682 H 0 0 0 0 0 0 -1.0456 -1.6636 3.1984 H 0 0 0 0 0 0 -0.2232 2.7260 0.8821 H 0 0 0 0 0 0 -1.6022 1.6905 1.0989 H 0 0 0 0 0 0 -0.4544 -0.1715 -0.0806 H 0 0 0 0 0 0 1.0126 0.7910 -0.2167 H 0 0 0 0 0 0 -0.3547 0.8794 -2.0798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 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 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01639371 > -22.7326 > 0.000135369 > 1 > ZINC01639371-867 $$$$ ZINC01639371 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6544 3.0384 2.8219 C 0 0 0 0 0 0 1.0098 1.7172 3.1211 C 0 0 0 0 0 0 0.0042 1.0314 2.3697 C 0 0 0 0 0 0 -0.1985 -0.0961 3.1088 C 0 0 0 0 0 0 0.6405 -0.0681 4.2123 N 0 0 0 0 0 0 1.3842 1.0582 4.2102 N 0 0 0 0 0 0 0.7290 -1.0968 5.2416 C 0 0 0 0 0 0 1.5619 -0.9777 6.2375 N 0 0 0 0 0 0 -0.7106 -2.2525 4.2904 H 0 0 0 0 0 0 1.6485 -1.9749 7.2172 C 0 0 0 0 0 0 2.4293 -1.8868 8.1622 O 0 0 0 0 0 0 0.7703 -3.1396 7.0747 C 0 0 0 0 0 0 -0.0976 -3.2084 6.0445 C 0 0 0 0 0 0 -0.1068 -2.1950 5.1062 N 0 0 0 0 0 0 -0.9706 -4.3721 5.8041 C 0 0 0 0 0 0 -0.5317 -5.6785 6.1137 C 0 0 0 0 0 0 -1.3779 -6.7820 5.8881 C 0 0 0 0 0 0 -2.6678 -6.5855 5.3585 C 0 0 0 0 0 0 -3.1132 -5.2844 5.0559 C 0 0 0 0 0 0 -2.2681 -4.1796 5.2791 C 0 0 0 0 0 0 -1.0852 -1.0876 2.7949 O 0 0 0 0 0 0 -0.6475 1.4584 1.0841 C 0 0 0 0 0 0 0.1305 0.9375 -0.1301 C 0 0 0 0 0 0 -0.5828 1.2610 -1.3029 O 0 0 0 0 0 0 1.0501 3.8599 3.2059 H 0 0 0 0 0 0 2.6413 3.1113 3.2803 H 0 0 0 0 0 0 1.7780 3.1851 1.7495 H 0 0 0 0 0 0 0.8245 -3.9275 7.8113 H 0 0 0 0 0 0 0.4583 -5.8447 6.5128 H 0 0 0 0 0 0 -1.0363 -7.7802 6.1216 H 0 0 0 0 0 0 -3.3167 -7.4327 5.1882 H 0 0 0 0 0 0 -4.1062 -5.1334 4.6577 H 0 0 0 0 0 0 -2.6288 -3.1853 5.0593 H 0 0 0 0 0 0 -1.5419 -0.8043 2.0156 H 0 0 0 0 0 0 -0.7158 2.5456 1.0284 H 0 0 0 0 0 0 -1.6771 1.1025 1.0376 H 0 0 0 0 0 0 0.2543 -0.1454 -0.0769 H 0 0 0 0 0 0 1.1279 1.3787 -0.1679 H 0 0 0 0 0 0 -0.0752 0.9960 -2.0569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01639371 > 0.4132 > 0.000140101 > 1 > ZINC01639371-868 $$$$ ZINC01639371 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6224 3.1061 2.9998 C 0 0 0 0 0 0 0.9919 1.7575 3.1831 C 0 0 0 0 0 0 0.0435 1.1063 2.3424 C 0 0 0 0 0 0 -0.1587 -0.0689 3.0018 C 0 0 0 0 0 0 0.6083 -0.1221 4.1558 N 0 0 0 0 0 0 1.3194 1.0325 4.2440 N 0 0 0 0 0 0 0.7105 -1.1491 5.1445 C 0 0 0 0 0 0 1.5832 -1.0179 6.1417 N 0 0 0 0 0 0 2.5094 -2.5321 8.7053 H 0 0 0 0 0 0 1.6616 -1.9830 7.0525 C 0 0 0 0 0 0 2.5504 -1.8382 8.0713 O 0 0 0 0 0 0 0.8600 -3.1212 6.9807 C 0 0 0 0 0 0 -0.0330 -3.1906 5.9030 C 0 0 0 0 0 0 -0.0975 -2.2028 4.9954 N 0 0 0 0 0 0 -0.9433 -4.3358 5.6916 C 0 0 0 0 0 0 -0.5577 -5.6465 6.0570 C 0 0 0 0 0 0 -1.4252 -6.7402 5.8642 C 0 0 0 0 0 0 -2.6987 -6.5369 5.3019 C 0 0 0 0 0 0 -3.1004 -5.2401 4.9331 C 0 0 0 0 0 0 -2.2279 -4.1512 5.1281 C 0 0 0 0 0 0 -0.9929 -1.0634 2.5850 O 0 0 0 0 0 0 -0.5709 1.5958 1.0597 C 0 0 0 0 0 0 -0.0676 0.7923 -0.1447 C 0 0 0 0 0 0 -0.5924 1.3455 -1.3338 O 0 0 0 0 0 0 0.8899 3.8996 3.1458 H 0 0 0 0 0 0 2.4343 3.2693 3.7094 H 0 0 0 0 0 0 2.0344 3.2110 1.9965 H 0 0 0 0 0 0 0.9048 -3.9073 7.7178 H 0 0 0 0 0 0 0.4209 -5.8205 6.4791 H 0 0 0 0 0 0 -1.1124 -7.7359 6.1446 H 0 0 0 0 0 0 -3.3659 -7.3740 5.1518 H 0 0 0 0 0 0 -4.0777 -5.0787 4.5007 H 0 0 0 0 0 0 -2.5494 -3.1590 4.8456 H 0 0 0 0 0 0 -0.9413 -1.7399 3.2570 H 0 0 0 0 0 0 -0.3504 2.6523 0.9056 H 0 0 0 0 0 0 -1.6580 1.5245 1.1081 H 0 0 0 0 0 0 -0.3700 -0.2530 -0.0615 H 0 0 0 0 0 0 1.0222 0.8152 -0.1912 H 0 0 0 0 0 0 -0.3275 0.8045 -2.0629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC01639371 > -88.8054 > 7.61583e-05 > 1 > ZINC01639371-869 $$$$ ZINC01642466 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0584 5.4752 -1.2921 C 0 0 0 0 0 0 -1.0237 5.0793 -2.3484 C 0 0 0 0 0 0 -1.0862 3.6793 -2.5569 O 0 0 0 0 0 0 -0.3161 3.1236 -3.4997 C 0 0 0 0 0 0 0.4949 3.7223 -4.2063 O 0 0 0 0 0 0 -0.5359 1.6149 -3.6150 C 0 0 0 0 0 0 -0.1630 1.0124 -4.9985 C 0 0 1 0 0 0 0.9013 1.1923 -5.1609 H 0 0 0 0 0 0 -0.3180 -0.5057 -5.0604 C 0 0 0 0 0 0 -0.2919 -1.3237 -3.9059 C 0 0 0 0 0 0 -0.4346 -2.7197 -4.0181 C 0 0 0 0 0 0 -0.5989 -3.3108 -5.2843 C 0 0 0 0 0 0 -0.6166 -2.5035 -6.4360 C 0 0 0 0 0 0 -0.4739 -1.1048 -6.3355 C 0 0 0 0 0 0 -0.5076 -0.3704 -7.5007 O 0 0 0 0 0 0 -0.6144 0.9844 -7.5233 C 0 0 0 0 0 0 -0.5123 1.6472 -8.5540 O 0 0 0 0 0 0 -0.9251 1.6709 -6.1811 C 0 0 1 0 0 0 -0.5173 2.6752 -6.2948 H 0 0 0 0 0 0 -2.4290 1.8620 -5.9501 C 0 0 0 0 0 0 -3.3074 0.7712 -5.7498 C 0 0 0 0 0 0 -4.6788 0.9907 -5.5189 C 0 0 0 0 0 0 -5.1894 2.3020 -5.4871 C 0 0 0 0 0 0 -4.3239 3.3937 -5.6865 C 0 0 0 0 0 0 -2.9530 3.1734 -5.9180 C 0 0 0 0 0 0 -6.4939 2.5100 -5.2682 N 0 0 0 0 0 0 -0.7403 -4.6619 -5.4046 O 0 0 0 0 0 0 -3.0660 5.2108 -1.6140 H 0 0 0 0 0 0 -1.8644 4.9714 -0.3450 H 0 0 0 0 0 0 -2.0359 6.5498 -1.1109 H 0 0 0 0 0 0 -0.0213 5.3605 -2.0223 H 0 0 0 0 0 0 -1.2245 5.6038 -3.2841 H 0 0 0 0 0 0 0.0736 1.1683 -2.8320 H 0 0 0 0 0 0 -1.5764 1.3935 -3.3753 H 0 0 0 0 0 0 -0.1633 -0.9060 -2.9200 H 0 0 0 0 0 0 -0.4152 -3.3265 -3.1246 H 0 0 0 0 0 0 -0.7411 -2.9604 -7.4071 H 0 0 0 0 0 0 -2.9476 -0.2455 -5.7683 H 0 0 0 0 0 0 -5.3302 0.1428 -5.3663 H 0 0 0 0 0 0 -4.6997 4.4061 -5.6637 H 0 0 0 0 0 0 -2.3032 4.0237 -6.0684 H 0 0 0 0 0 0 -6.8929 3.4200 -5.4461 H 0 0 0 0 0 0 -7.1406 1.7369 -5.3245 H 0 0 0 0 0 0 -0.7071 -5.1298 -4.5845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC01642466 > 7_R_9_18_6_8 > 18_R_16_20_7_19 > 9.19354 > 7.50282e-05 > 1 > 7_R_9_18_6_8 > 18_R_16_20_7_19 > 7_R_9_18_6_8 > 18_R_16_20_7_19 > ZINC01642466-870 $$$$ ZINC01646589 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.3499 -2.6838 -0.5885 C 0 0 0 0 0 0 1.3885 -1.6133 0.5207 C 0 0 0 0 0 0 2.5204 -0.6050 0.2068 C 0 0 0 0 0 0 1.6882 -2.2983 1.8694 C 0 0 0 0 0 0 -0.0060 -0.9442 0.6062 C 0 0 0 0 0 0 -0.9863 -1.6405 0.8623 O 0 0 0 0 0 0 -0.0664 0.3846 0.4092 N 0 0 0 0 0 0 -1.1928 1.2501 0.4246 C 0 0 0 0 0 0 -0.9523 2.6251 0.6252 C 0 0 0 0 0 0 -2.0183 3.5441 0.6359 C 0 0 0 0 0 0 -3.3440 3.1018 0.4410 C 0 0 0 0 0 0 -3.5849 1.7320 0.2138 C 0 0 0 0 0 0 -2.5200 0.8114 0.2051 C 0 0 0 0 0 0 -4.3836 3.9539 0.4499 N 0 0 0 0 0 0 -4.5726 5.4392 1.3038 S 0 0 0 0 0 0 -3.5977 6.3725 0.7200 O 0 0 0 0 0 0 -6.0167 5.7073 1.2607 O 0 0 0 0 0 0 -4.0981 5.0226 2.9808 C 0 0 0 0 0 0 -4.9752 4.2597 3.7760 C 0 0 0 0 0 0 -4.6017 3.9126 5.0902 C 0 0 0 0 0 0 -3.3555 4.3302 5.6011 C 0 0 0 0 0 0 -2.4814 5.0957 4.8021 C 0 0 0 0 0 0 -2.8527 5.4439 3.4875 C 0 0 0 0 0 0 1.1254 -2.2431 -1.5608 H 0 0 0 0 0 0 2.3037 -3.2046 -0.6752 H 0 0 0 0 0 0 0.5862 -3.4382 -0.3913 H 0 0 0 0 0 0 2.6119 0.1590 0.9802 H 0 0 0 0 0 0 3.4847 -1.1112 0.1486 H 0 0 0 0 0 0 2.3678 -0.1069 -0.7521 H 0 0 0 0 0 0 0.9332 -3.0473 2.1153 H 0 0 0 0 0 0 2.6532 -2.8053 1.8547 H 0 0 0 0 0 0 1.7066 -1.5776 2.6879 H 0 0 0 0 0 0 0.8303 0.8238 0.2817 H 0 0 0 0 0 0 0.0523 2.9915 0.7763 H 0 0 0 0 0 0 -1.8008 4.5916 0.7816 H 0 0 0 0 0 0 -4.5883 1.3678 0.0484 H 0 0 0 0 0 0 -2.7450 -0.2284 0.0200 H 0 0 0 0 0 0 -5.2624 3.5924 0.1184 H 0 0 0 0 0 0 -5.9270 3.9481 3.3707 H 0 0 0 0 0 0 -5.2703 3.3274 5.7054 H 0 0 0 0 0 0 -3.0702 4.0638 6.6092 H 0 0 0 0 0 0 -1.5281 5.4164 5.1972 H 0 0 0 0 0 0 -2.1925 6.0312 2.8659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC01646589 > -12.6813 > 9.04211e-05 > 1 > ZINC01646589-871 $$$$ ZINC01647428 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.1668 3.2515 -1.0683 C 0 0 0 0 0 0 1.8734 3.7884 -0.9200 C 0 0 0 0 0 0 0.9129 3.1119 -0.1424 C 0 0 0 0 0 0 1.2385 1.8929 0.4862 C 0 0 0 0 0 0 2.5392 1.3612 0.3415 C 0 0 0 0 0 0 3.4996 2.0385 -0.4353 C 0 0 0 0 0 0 0.3086 1.2631 1.2260 N 0 0 0 0 0 0 0.1020 -0.1076 0.9671 N 0 0 0 0 0 0 -1.1574 -0.6363 0.7776 C 0 0 0 0 0 0 -1.1674 -2.0830 0.4592 C 0 0 0 0 0 0 -2.3350 -2.7104 0.2450 C 0 0 0 0 0 0 -3.6257 -2.0375 0.3239 C 0 0 0 0 0 0 -4.7050 -2.5940 0.1493 O 0 0 0 0 0 0 -3.4819 -0.7218 0.6193 N 0 0 0 0 0 0 -4.3305 -0.1805 0.6926 H 0 0 0 0 0 0 -2.2959 0.0135 0.8496 N 0 0 0 0 0 0 -2.0041 -4.0225 -0.0262 N 0 0 0 0 0 0 -0.6468 -4.1654 0.0620 N 0 0 0 0 0 0 -0.1260 -3.0003 0.3375 N 0 0 0 0 0 0 -2.8694 -5.1700 -0.2875 C 0 0 0 0 0 0 -3.2832 -5.8517 1.0311 C 0 0 0 0 0 0 -4.2268 -7.0395 0.7776 C 0 0 0 0 0 0 -3.6051 -8.0520 -0.1981 C 0 0 0 0 0 0 -3.1937 -7.3747 -1.5155 C 0 0 0 0 0 0 -2.2405 -6.1959 -1.2582 C 0 0 0 0 0 0 3.9037 3.7713 -1.6641 H 0 0 0 0 0 0 1.6165 4.7198 -1.4031 H 0 0 0 0 0 0 -0.0760 3.5344 -0.0406 H 0 0 0 0 0 0 2.8138 0.4404 0.8336 H 0 0 0 0 0 0 4.4933 1.6284 -0.5416 H 0 0 0 0 0 0 -0.5482 1.7863 1.3684 H 0 0 0 0 0 0 0.9104 -0.7113 0.8701 H 0 0 0 0 0 0 -3.7698 -4.7888 -0.7703 H 0 0 0 0 0 0 -2.3958 -6.1948 1.5649 H 0 0 0 0 0 0 -3.7752 -5.1285 1.6833 H 0 0 0 0 0 0 -5.1711 -6.6729 0.3720 H 0 0 0 0 0 0 -4.4683 -7.5305 1.7210 H 0 0 0 0 0 0 -4.3127 -8.8574 -0.3988 H 0 0 0 0 0 0 -2.7328 -8.5175 0.2633 H 0 0 0 0 0 0 -4.0828 -7.0203 -2.0392 H 0 0 0 0 0 0 -2.7175 -8.1015 -2.1748 H 0 0 0 0 0 0 -1.9905 -5.7106 -2.2025 H 0 0 0 0 0 0 -1.3056 -6.5834 -0.8509 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 16 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 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01647428 > 48.0478 > 0.000116817 > 1 > ZINC01647428-872 $$$$ ZINC01647428 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 2.7157 2.8724 -1.4896 C 0 0 0 0 0 0 1.3855 3.2912 -1.2921 C 0 0 0 0 0 0 0.6133 2.7256 -0.2583 C 0 0 0 0 0 0 1.1655 1.7356 0.5791 C 0 0 0 0 0 0 2.5010 1.3221 0.3825 C 0 0 0 0 0 0 3.2737 1.8886 -0.6504 C 0 0 0 0 0 0 0.4142 1.2050 1.5598 N 0 0 0 0 0 0 0.3220 -0.2096 1.5999 N 0 0 0 0 0 0 -0.8496 -0.7985 1.2940 C 0 0 0 0 0 0 -0.9049 -2.1414 0.8430 C 0 0 0 0 0 0 -2.1735 -2.6737 0.5454 C 0 0 0 0 0 0 -3.3232 -1.8847 0.7154 C 0 0 0 0 0 0 -4.5677 -2.3764 0.4678 O 0 0 0 0 0 0 -3.2060 -0.6118 1.1481 N 0 0 0 0 0 0 -4.5943 -3.3165 0.4372 H 0 0 0 0 0 0 -2.0042 -0.0873 1.4278 N 0 0 0 0 0 0 -1.8538 -3.9546 0.1288 N 0 0 0 0 0 0 -0.5086 -4.1808 0.2149 N 0 0 0 0 0 0 0.0779 -3.0965 0.6228 N 0 0 0 0 0 0 -2.7539 -5.0238 -0.2921 C 0 0 0 0 0 0 -3.2625 -5.8210 0.9254 C 0 0 0 0 0 0 -4.2603 -6.9128 0.5033 C 0 0 0 0 0 0 -3.6523 -7.8469 -0.5559 C 0 0 0 0 0 0 -3.1391 -7.0568 -1.7709 C 0 0 0 0 0 0 -2.1350 -5.9734 -1.3438 C 0 0 0 0 0 0 3.3083 3.3079 -2.2815 H 0 0 0 0 0 0 0.9555 4.0469 -1.9330 H 0 0 0 0 0 0 -0.4072 3.0518 -0.1195 H 0 0 0 0 0 0 2.9408 0.5791 1.0307 H 0 0 0 0 0 0 4.2957 1.5703 -0.7945 H 0 0 0 0 0 0 -0.4769 1.6734 1.7009 H 0 0 0 0 0 0 1.1360 -0.7622 1.3621 H 0 0 0 0 0 0 -3.6073 -4.5444 -0.7720 H 0 0 0 0 0 0 -2.4178 -6.2810 1.4413 H 0 0 0 0 0 0 -3.7330 -5.1546 1.6495 H 0 0 0 0 0 0 -5.1666 -6.4525 0.1071 H 0 0 0 0 0 0 -4.5675 -7.4925 1.3749 H 0 0 0 0 0 0 -4.3940 -8.5804 -0.8753 H 0 0 0 0 0 0 -2.8314 -8.4150 -0.1154 H 0 0 0 0 0 0 -3.9795 -6.5968 -2.2928 H 0 0 0 0 0 0 -2.6708 -7.7365 -2.4842 H 0 0 0 0 0 0 -1.8111 -5.4060 -2.2176 H 0 0 0 0 0 0 -1.2443 -6.4604 -0.9434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01647428 > 42.0355 > 7.39126e-05 > 1 > ZINC01647428-873 $$$$ ZINC01648569 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 10.3087 1.9290 -2.0696 C 0 0 0 0 0 0 9.0071 1.4367 -2.3376 O 0 0 0 0 0 0 7.9554 2.1200 -1.8882 C 0 0 0 0 0 0 8.0094 3.1639 -1.2413 O 0 0 0 0 0 0 6.8091 1.4547 -2.2654 N 0 0 0 0 0 0 5.4677 1.9379 -1.9589 C 0 0 0 0 0 0 5.0757 1.6577 -0.4991 C 0 0 0 0 0 0 3.7146 2.1737 -0.1592 C 0 0 0 0 0 0 2.4592 1.6522 -0.2992 C 0 0 0 0 0 0 1.5537 2.6233 0.2065 C 0 0 0 0 0 0 2.2064 3.7023 0.6330 N 0 0 0 0 0 0 3.5111 3.4195 0.4015 N 0 0 0 0 0 0 4.2451 4.0801 0.6301 H 0 0 0 0 0 0 0.0865 2.3362 0.1973 C 0 0 0 0 0 0 -0.7509 3.1192 0.6516 O 0 0 0 0 0 0 -0.3377 1.0268 -0.3863 C 0 0 0 0 0 0 0.5715 0.1231 -0.8426 C 0 0 0 0 0 0 2.0325 0.3526 -0.8542 C 0 0 0 0 0 0 2.8227 -0.4740 -1.3046 O 0 0 0 0 0 0 -1.7186 0.8174 -0.3551 N 0 0 0 0 0 0 -2.5055 0.0557 -1.1433 C 0 0 0 0 0 0 -2.1224 -0.3613 -2.4397 C 0 0 0 0 0 0 -2.9947 -1.1392 -3.2260 C 0 0 0 0 0 0 -4.2616 -1.4992 -2.7296 C 0 0 0 0 0 0 -4.6578 -1.0718 -1.4485 C 0 0 0 0 0 0 -3.7853 -0.2929 -0.6636 C 0 0 0 0 0 0 10.4450 2.9211 -2.5022 H 0 0 0 0 0 0 10.4864 1.9912 -0.9952 H 0 0 0 0 0 0 11.0551 1.2627 -2.5014 H 0 0 0 0 0 0 6.9380 0.6061 -2.7951 H 0 0 0 0 0 0 4.7602 1.4515 -2.6315 H 0 0 0 0 0 0 5.4092 3.0084 -2.1660 H 0 0 0 0 0 0 5.8066 2.1062 0.1751 H 0 0 0 0 0 0 5.1154 0.5848 -0.3072 H 0 0 0 0 0 0 0.2470 -0.8356 -1.2159 H 0 0 0 0 0 0 -2.2017 1.4975 0.2252 H 0 0 0 0 0 0 -1.1707 -0.0740 -2.8592 H 0 0 0 0 0 0 -2.6935 -1.4528 -4.2150 H 0 0 0 0 0 0 -4.9313 -2.0949 -3.3336 H 0 0 0 0 0 0 -5.6322 -1.3400 -1.0668 H 0 0 0 0 0 0 -4.1053 0.0254 0.3181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 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 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC01648569 > 23.4753 > 7.31781e-05 > 1 > ZINC01648569-874 $$$$ ZINC01649532 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7354 1.7253 0.6243 C 0 0 0 0 0 0 2.4348 1.1334 0.2582 N 0 0 0 0 0 0 1.3590 1.9670 0.2798 C 0 0 0 0 0 0 1.4258 3.1581 0.5931 O 0 0 0 0 0 0 0.0349 1.3739 -0.0970 C 0 0 0 0 0 0 -1.1492 2.1410 -0.1257 C 0 0 0 0 0 0 -2.3598 1.5082 -0.4770 C 0 0 0 0 0 0 -2.3112 0.1431 -0.8202 C 0 0 0 0 0 0 -1.1789 -0.5924 -0.7851 N 0 0 0 0 0 0 -0.0263 0.0146 -0.4336 C 0 0 0 0 0 0 1.1752 -0.7050 -0.3927 N 0 0 0 0 0 0 1.1388 -1.6828 -0.6338 H 0 0 0 0 0 0 2.3738 -0.1935 -0.0657 C 0 0 0 0 0 0 3.3551 -0.9357 -0.0690 O 0 0 0 0 0 0 -3.6332 2.2962 -0.5441 C 0 0 0 0 0 0 -3.6113 3.4768 -0.8863 O 0 0 0 0 0 0 -4.7452 1.6545 -0.1488 N 0 0 0 0 0 0 -5.9766 2.2165 -0.1526 N 0 0 0 0 0 0 -6.9577 1.4996 0.2664 C 0 0 0 0 0 0 -8.3378 2.0088 0.3064 C 0 0 0 0 0 0 -8.6585 3.3207 -0.1107 C 0 0 0 0 0 0 -9.9881 3.7842 -0.0625 C 0 0 0 0 0 0 -11.0249 2.9403 0.4057 C 0 0 0 0 0 0 -10.7002 1.6340 0.8201 C 0 0 0 0 0 0 -9.3714 1.1695 0.7725 C 0 0 0 0 0 0 -12.3495 3.3085 0.4871 O 0 0 0 0 0 0 -12.7059 4.6209 0.0777 C 0 0 0 0 0 0 4.5872 1.0527 0.5158 H 0 0 0 0 0 0 3.9483 2.5971 0.0031 H 0 0 0 0 0 0 3.7188 2.0551 1.6641 H 0 0 0 0 0 0 -1.1323 3.1939 0.1219 H 0 0 0 0 0 0 -3.2023 -0.3867 -1.1244 H 0 0 0 0 0 0 -4.6974 0.7053 0.1847 H 0 0 0 0 0 0 -6.7850 0.4778 0.6085 H 0 0 0 0 0 0 -7.8843 3.9838 -0.4716 H 0 0 0 0 0 0 -10.1838 4.7931 -0.3913 H 0 0 0 0 0 0 -11.4837 0.9826 1.1789 H 0 0 0 0 0 0 -9.1556 0.1623 1.0979 H 0 0 0 0 0 0 -12.2054 5.3774 0.6837 H 0 0 0 0 0 0 -12.4728 4.7875 -0.9748 H 0 0 0 0 0 0 -13.7801 4.7573 0.2024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 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 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC01649532 > -37.5492 > 0.00012124 > 1 > ZINC01649532-875 $$$$ ZINC01659142 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.5870 -0.8544 -1.7199 C 0 0 0 0 0 0 4.6979 -0.3121 -0.2892 C 0 0 0 0 0 0 4.7857 1.2062 -0.2535 C 0 0 0 0 0 0 3.6609 2.0435 -0.0291 C 0 0 0 0 0 0 3.7869 3.3876 -0.0030 N 0 0 0 0 0 0 5.0197 3.9092 -0.2040 C 0 0 0 0 0 0 5.2017 5.3074 -0.1841 C 0 0 0 0 0 0 6.4721 5.8777 -0.3931 C 0 0 0 0 0 0 7.5813 5.0448 -0.6263 C 0 0 0 0 0 0 7.4135 3.6467 -0.6486 C 0 0 0 0 0 0 6.1480 3.0624 -0.4402 C 0 0 0 0 0 0 6.0192 1.7147 -0.4653 N 0 0 0 0 0 0 2.4286 1.5252 0.1376 N 0 0 0 0 0 0 1.1947 2.0408 0.3133 C 0 0 0 0 0 0 0.1113 1.4630 -0.3872 C 0 0 0 0 0 0 -1.1952 1.9621 -0.2178 C 0 0 0 0 0 0 -1.3986 3.0385 0.6627 C 0 0 0 0 0 0 -0.3408 3.6330 1.3848 C 0 0 0 0 0 0 0.9621 3.1183 1.2026 C 0 0 0 0 0 0 -0.8292 4.6587 2.1787 N 0 0 0 0 0 0 -2.1110 4.7412 1.9881 N 0 0 0 0 0 0 -2.4796 3.7855 1.0895 N 0 0 0 0 0 0 -3.8756 3.6604 0.7210 C 0 0 0 0 0 0 -4.6599 2.8540 1.7646 C 0 0 0 0 0 0 -6.0015 2.7126 1.3422 O 0 0 0 0 0 0 3.6952 -0.4741 -2.2186 H 0 0 0 0 0 0 5.4522 -0.5587 -2.3148 H 0 0 0 0 0 0 4.5372 -1.9432 -1.7232 H 0 0 0 0 0 0 5.5923 -0.7197 0.1839 H 0 0 0 0 0 0 3.8631 -0.6614 0.3179 H 0 0 0 0 0 0 4.3455 5.9401 -0.0052 H 0 0 0 0 0 0 6.5930 6.9524 -0.3742 H 0 0 0 0 0 0 8.5599 5.4763 -0.7876 H 0 0 0 0 0 0 8.2611 3.0029 -0.8263 H 0 0 0 0 0 0 2.4124 0.5488 -0.1077 H 0 0 0 0 0 0 0.2740 0.6403 -1.0681 H 0 0 0 0 0 0 -2.0231 1.5271 -0.7573 H 0 0 0 0 0 0 1.7797 3.5609 1.7515 H 0 0 0 0 0 0 -4.3005 4.6589 0.6076 H 0 0 0 0 0 0 -3.9344 3.1801 -0.2560 H 0 0 0 0 0 0 -4.2159 1.8658 1.8957 H 0 0 0 0 0 0 -4.6343 3.3543 2.7341 H 0 0 0 0 0 0 -6.4870 2.2420 2.0048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01659142 > 33.1422 > 7.86215e-05 > 1 > ZINC01659142-876 $$$$ ZINC01673110 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.9379 -0.3382 -0.3081 C 0 0 0 0 0 0 -1.9911 1.1159 -0.7561 C 0 0 0 0 0 0 -2.5455 1.3974 -1.8149 O 0 0 0 0 0 0 -1.3926 2.0018 0.0584 N 0 0 0 0 0 0 -1.2822 3.4123 -0.0803 C 0 0 0 0 0 0 -0.2612 4.0593 0.6463 C 0 0 0 0 0 0 -0.1019 5.4567 0.5709 C 0 0 0 0 0 0 -0.9665 6.2369 -0.2306 C 0 0 0 0 0 0 -2.0056 5.5900 -0.9350 C 0 0 0 0 0 0 -2.1640 4.1927 -0.8643 C 0 0 0 0 0 0 -0.8137 7.7572 -0.3248 C 0 0 0 0 0 0 -0.9215 8.2782 -1.7521 C 0 0 0 0 0 0 -0.1577 7.6986 -2.7878 C 0 0 0 0 0 0 -0.2593 8.1853 -4.1053 C 0 0 0 0 0 0 -1.1123 9.2682 -4.4073 C 0 0 0 0 0 0 -1.8771 9.8487 -3.3667 C 0 0 0 0 0 0 -1.7767 9.3588 -2.0500 C 0 0 0 0 0 0 -1.1740 9.6881 -5.7648 N 0 0 0 0 0 0 -1.6462 10.8348 -6.2835 C 0 0 0 0 0 0 -2.1075 11.7669 -5.6314 O 0 0 0 0 0 0 -1.5677 10.9567 -7.7992 C 0 0 0 0 0 0 0.3749 8.2300 0.2667 O 0 0 0 0 0 0 -0.9065 -0.6867 -0.2587 H 0 0 0 0 0 0 -2.3998 -0.4554 0.6722 H 0 0 0 0 0 0 -2.4763 -0.9716 -1.0139 H 0 0 0 0 0 0 -0.9166 1.6051 0.8518 H 0 0 0 0 0 0 0.4155 3.4906 1.2671 H 0 0 0 0 0 0 0.6863 5.9238 1.1433 H 0 0 0 0 0 0 -2.6892 6.1666 -1.5419 H 0 0 0 0 0 0 -2.9762 3.7413 -1.4149 H 0 0 0 0 0 0 -1.6362 8.1762 0.2572 H 0 0 0 0 0 0 0.4982 6.8666 -2.5752 H 0 0 0 0 0 0 0.3295 7.7176 -4.8808 H 0 0 0 0 0 0 -2.5546 10.6685 -3.5534 H 0 0 0 0 0 0 -2.3618 9.8208 -1.2680 H 0 0 0 0 0 0 -0.7722 9.0506 -6.4323 H 0 0 0 0 0 0 -2.1212 10.1496 -8.2789 H 0 0 0 0 0 0 -1.9990 11.9037 -8.1255 H 0 0 0 0 0 0 -0.5308 10.9239 -8.1332 H 0 0 0 0 0 0 1.0807 8.0119 -0.3210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01673110 > -8.60782 > 0.000105241 > 1 > ZINC01673110-877 $$$$ ZINC01677089 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.3224 0.6326 -1.1606 C 0 0 0 0 0 0 3.3475 1.7888 -0.9192 C 0 0 0 0 0 0 2.0271 1.2790 -0.8304 O 0 0 0 0 0 0 1.0139 2.1265 -0.6229 C 0 0 0 0 0 0 1.1400 3.3425 -0.4922 O 0 0 0 0 0 0 -0.1532 1.3835 -0.5762 N 0 0 0 0 0 0 -1.4819 1.8339 -0.3649 C 0 0 0 0 0 0 -1.8787 3.1881 -0.4973 C 0 0 0 0 0 0 -3.2211 3.5589 -0.2836 C 0 0 0 0 0 0 -4.1724 2.5782 0.0547 C 0 0 0 0 0 0 -3.7912 1.2291 0.1833 C 0 0 0 0 0 0 -2.4489 0.8595 -0.0328 C 0 0 0 0 0 0 -5.8695 3.0567 0.3674 S 0 0 0 0 0 0 -6.1395 4.2952 -0.3804 O 0 0 0 0 0 0 -6.7196 1.8704 0.1748 O 0 0 0 0 0 0 -5.8593 3.4539 2.1136 C 0 0 0 0 0 0 -6.1308 2.4471 3.0608 C 0 0 0 0 0 0 -6.0910 2.7534 4.4356 C 0 0 0 0 0 0 -5.7766 4.0619 4.8568 C 0 0 0 0 0 0 -5.5012 5.0656 3.9053 C 0 0 0 0 0 0 -5.5411 4.7615 2.5300 C 0 0 0 0 0 0 -5.7375 4.3514 6.1622 N 0 0 0 0 0 0 4.2828 -0.0905 -0.3457 H 0 0 0 0 0 0 4.0881 0.1095 -2.0879 H 0 0 0 0 0 0 5.3465 0.9989 -1.2331 H 0 0 0 0 0 0 3.4109 2.5114 -1.7344 H 0 0 0 0 0 0 3.6046 2.3121 0.0031 H 0 0 0 0 0 0 -0.0024 0.3914 -0.6609 H 0 0 0 0 0 0 -1.1755 3.9606 -0.7704 H 0 0 0 0 0 0 -3.5263 4.5903 -0.3858 H 0 0 0 0 0 0 -4.5315 0.4851 0.4400 H 0 0 0 0 0 0 -2.1692 -0.1796 0.0638 H 0 0 0 0 0 0 -6.3735 1.4483 2.7282 H 0 0 0 0 0 0 -6.3029 1.9775 5.1569 H 0 0 0 0 0 0 -5.2582 6.0709 4.2177 H 0 0 0 0 0 0 -5.3342 5.5242 1.7933 H 0 0 0 0 0 0 -5.6369 5.3042 6.4823 H 0 0 0 0 0 0 -6.0537 3.6870 6.8543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC01677089 > -2.69813 > 7.12451e-05 > 1 > ZINC01677089-878 $$$$ ZINC01679981 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8398 2.4644 1.3359 C 0 0 0 0 0 0 -0.4101 1.6789 1.7082 C 0 0 0 0 0 0 -0.5281 1.2425 2.8493 O 0 0 0 0 0 0 -1.3065 1.4999 0.7230 N 0 0 0 0 0 0 -2.5574 0.8246 0.7701 C 0 0 0 0 0 0 -3.0831 0.3476 -0.4509 C 0 0 0 0 0 0 -4.3234 -0.3186 -0.4844 C 0 0 0 0 0 0 -5.0532 -0.5011 0.7045 C 0 0 0 0 0 0 -4.5515 -0.0091 1.9252 C 0 0 0 0 0 0 -3.3081 0.6511 1.9602 C 0 0 0 0 0 0 -5.2819 -0.1701 3.0666 O 0 0 0 0 0 0 -6.5907 -1.3671 0.6775 S 0 0 0 0 0 0 -5.9884 -3.0260 0.7062 C 0 0 0 0 0 0 -5.5913 -3.6129 1.9216 C 0 0 0 0 0 0 -5.0816 -4.9256 1.9332 C 0 0 0 0 0 0 -4.9742 -5.6656 0.7350 C 0 0 0 0 0 0 -5.3707 -5.0629 -0.4859 C 0 0 0 0 0 0 -5.8800 -3.7499 -0.4971 C 0 0 0 0 0 0 -6.2684 -3.1684 -1.6690 O 0 0 0 0 0 0 -4.4280 -6.9762 0.8289 N 0 0 0 0 0 0 -4.5250 -7.9994 -0.0372 C 0 0 0 0 0 0 -5.1547 -7.9706 -1.0901 O 0 0 0 0 0 0 -3.8054 -9.2795 0.3647 C 0 0 0 0 0 0 1.4836 2.5858 2.2078 H 0 0 0 0 0 0 1.4069 1.9409 0.5665 H 0 0 0 0 0 0 0.5758 3.4564 0.9698 H 0 0 0 0 0 0 -1.0276 1.8453 -0.1809 H 0 0 0 0 0 0 -2.5339 0.4740 -1.3726 H 0 0 0 0 0 0 -4.7055 -0.6978 -1.4207 H 0 0 0 0 0 0 -2.9520 1.0252 2.9088 H 0 0 0 0 0 0 -6.1367 -0.5218 2.8576 H 0 0 0 0 0 0 -5.6627 -3.0558 2.8440 H 0 0 0 0 0 0 -4.7764 -5.3572 2.8754 H 0 0 0 0 0 0 -5.2875 -5.5862 -1.4267 H 0 0 0 0 0 0 -6.7165 -2.3525 -1.4920 H 0 0 0 0 0 0 -3.9362 -7.1839 1.6828 H 0 0 0 0 0 0 -4.2243 -9.6816 1.2870 H 0 0 0 0 0 0 -3.9142 -10.0350 -0.4143 H 0 0 0 0 0 0 -2.7413 -9.0935 0.5091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01679981 > -14.5775 > 8.59798e-05 > 1 > ZINC01679981-879 $$$$ ZINC01683957 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.8917 1.0722 -2.8178 C 0 0 0 0 0 0 -1.3146 -0.2424 -2.2760 C 0 0 0 0 0 0 0.2123 -0.2000 -2.1062 C 0 0 2 0 0 0 0.6397 0.0826 -3.0686 H 0 0 0 0 0 0 0.7577 -1.5661 -1.6593 C 0 0 0 0 0 0 0.4914 0.7766 -1.1069 O 0 0 0 0 0 0 1.7447 1.3461 -1.0217 C 0 0 0 0 0 0 2.8295 1.0557 -1.8854 C 0 0 0 0 0 0 4.0721 1.6957 -1.7121 C 0 0 0 0 0 0 4.2578 2.6297 -0.6734 C 0 0 0 0 0 0 3.1758 2.9317 0.1795 C 0 0 0 0 0 0 1.9350 2.2912 0.0046 C 0 0 0 0 0 0 5.4591 3.2165 -0.5311 N 0 0 0 0 0 0 6.2171 3.8308 0.8900 S 0 0 0 0 0 0 7.6337 3.9629 0.5220 O 0 0 0 0 0 0 5.4188 4.9914 1.3106 O 0 0 0 0 0 0 6.0371 2.4975 2.0742 C 0 0 0 0 0 0 5.0724 2.5861 3.0964 C 0 0 0 0 0 0 4.9265 1.5244 4.0114 C 0 0 0 0 0 0 5.7465 0.3824 3.9014 C 0 0 0 0 0 0 6.7130 0.2996 2.8777 C 0 0 0 0 0 0 6.8590 1.3600 1.9612 C 0 0 0 0 0 0 5.6074 -0.6250 4.7704 N 0 0 0 0 0 0 -1.6836 1.9017 -2.1410 H 0 0 0 0 0 0 -1.4651 1.3204 -3.7899 H 0 0 0 0 0 0 -2.9733 1.0043 -2.9353 H 0 0 0 0 0 0 -1.5826 -1.0502 -2.9579 H 0 0 0 0 0 0 -1.7845 -0.4786 -1.3203 H 0 0 0 0 0 0 0.3158 -1.8702 -0.7102 H 0 0 0 0 0 0 0.5321 -2.3381 -2.3950 H 0 0 0 0 0 0 1.8384 -1.5485 -1.5241 H 0 0 0 0 0 0 2.7398 0.3425 -2.6890 H 0 0 0 0 0 0 4.8824 1.4527 -2.3836 H 0 0 0 0 0 0 3.2757 3.6645 0.9660 H 0 0 0 0 0 0 1.1136 2.5314 0.6634 H 0 0 0 0 0 0 6.1085 3.1053 -1.2915 H 0 0 0 0 0 0 4.4503 3.4656 3.1726 H 0 0 0 0 0 0 4.1831 1.5975 4.7918 H 0 0 0 0 0 0 7.3464 -0.5706 2.7857 H 0 0 0 0 0 0 7.5956 1.3107 1.1731 H 0 0 0 0 0 0 6.2252 -1.4240 4.7604 H 0 0 0 0 0 0 4.9690 -0.5664 5.5511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 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 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01683957 > 3_S_6_2_5_4 > -22.2792 > 8.80068e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01683957-880 $$$$ ZINC01690047 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.6083 1.5379 6.0768 C 0 0 0 0 0 0 0.3325 0.7689 5.8022 C 0 0 0 0 0 0 -0.9197 1.3849 6.0129 C 0 0 0 0 0 0 -2.1084 0.6718 5.7610 C 0 0 0 0 0 0 -2.0401 -0.6555 5.2956 C 0 0 0 0 0 0 -0.7936 -1.2787 5.0886 C 0 0 0 0 0 0 0.3940 -0.5644 5.3430 C 0 0 0 0 0 0 -3.5542 -1.5397 4.9199 S 0 0 0 0 0 0 -4.5982 -1.0990 5.8601 O 0 0 0 0 0 0 -3.2487 -2.9728 4.7838 O 0 0 0 0 0 0 -3.9555 -0.9134 3.3631 N 0 0 0 0 0 0 -3.0421 -0.9128 2.2953 C 0 0 0 0 0 0 -2.3115 -1.8590 2.0002 O 0 0 0 0 0 0 -3.0056 0.4094 1.7395 C 0 0 0 0 0 0 -3.8255 1.1463 2.4778 C 0 0 0 0 0 0 -4.4138 0.4459 3.4779 O 0 0 0 0 0 0 -4.1201 2.4900 2.4018 N 0 0 0 0 0 0 -2.1366 0.8382 0.5717 C 0 0 0 0 0 0 -1.0671 1.8440 0.9630 C 0 0 0 0 0 0 -0.1343 1.5283 1.9746 C 0 0 0 0 0 0 0.8462 2.4658 2.3510 C 0 0 0 0 0 0 0.9016 3.7213 1.7161 C 0 0 0 0 0 0 -0.0233 4.0378 0.7024 C 0 0 0 0 0 0 -1.0056 3.1013 0.3256 C 0 0 0 0 0 0 1.8686 1.4697 7.1334 H 0 0 0 0 0 0 2.4396 1.1419 5.4927 H 0 0 0 0 0 0 1.4888 2.5909 5.8195 H 0 0 0 0 0 0 -0.9739 2.4047 6.3670 H 0 0 0 0 0 0 -3.0732 1.1349 5.9122 H 0 0 0 0 0 0 -0.7555 -2.2968 4.7266 H 0 0 0 0 0 0 1.3489 -1.0450 5.1823 H 0 0 0 0 0 0 -3.5165 3.1149 1.8828 H 0 0 0 0 0 0 -4.6774 2.9310 3.1208 H 0 0 0 0 0 0 -2.7844 1.2563 -0.1990 H 0 0 0 0 0 0 -1.6532 -0.0337 0.1284 H 0 0 0 0 0 0 -0.1652 0.5675 2.4689 H 0 0 0 0 0 0 1.5567 2.2188 3.1261 H 0 0 0 0 0 0 1.6560 4.4395 2.0031 H 0 0 0 0 0 0 0.0232 4.9991 0.2112 H 0 0 0 0 0 0 -1.7080 3.3543 -0.4558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01690047 > 23.3199 > 6.33902e-05 > 1 > ZINC01690047-881 $$$$ ZINC01741722 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 1.6377 -1.5163 -0.8291 C 0 0 0 0 0 0 0.2373 -0.9222 -0.7667 C 0 0 0 0 0 0 -0.7155 -1.5884 -1.1616 O 0 0 0 0 0 0 0.1484 0.3160 -0.2515 N 0 0 0 0 0 0 -1.0027 1.1305 -0.0715 C 0 0 0 0 0 0 -0.9126 2.1848 0.8616 C 0 0 0 0 0 0 -2.0063 3.0447 1.0777 C 0 0 0 0 0 0 -3.2037 2.8768 0.3455 C 0 0 0 0 0 0 -3.2950 1.8243 -0.5866 C 0 0 0 0 0 0 -2.2036 0.9612 -0.8017 C 0 0 0 0 0 0 -4.3019 3.6812 0.5443 O 0 0 0 0 0 0 -4.2263 5.0196 0.3927 C 0 0 0 0 0 0 -3.2163 5.6437 0.0712 O 0 0 0 0 0 0 -5.4772 5.5446 0.6764 N 0 0 0 0 0 0 -5.8820 6.9049 0.6739 C 0 0 0 0 0 0 -7.0624 7.2299 1.3713 C 0 0 0 0 0 0 -7.5263 8.5573 1.3994 C 0 0 0 0 0 0 -6.8219 9.5738 0.7276 C 0 0 0 0 0 0 -5.6383 9.2657 0.0146 C 0 0 0 0 0 0 -5.1832 7.9268 -0.0121 C 0 0 0 0 0 0 -4.8792 10.3052 -0.7040 N 0 3 0 0 0 0 -4.2291 9.9598 -1.6863 O 0 0 0 0 0 0 -4.9081 11.4561 -0.2824 O 0 5 0 0 0 0 -7.3189 10.8330 0.7655 F 0 0 0 0 0 0 2.0546 -1.6217 0.1723 H 0 0 0 0 0 0 1.6094 -2.5043 -1.2901 H 0 0 0 0 0 0 2.2972 -0.8844 -1.4238 H 0 0 0 0 0 0 1.0121 0.7007 0.0952 H 0 0 0 0 0 0 -0.0062 2.3424 1.4275 H 0 0 0 0 0 0 -1.9200 3.8425 1.8011 H 0 0 0 0 0 0 -4.2061 1.6778 -1.1479 H 0 0 0 0 0 0 -2.3088 0.1793 -1.5390 H 0 0 0 0 0 0 -6.1464 4.8541 0.9783 H 0 0 0 0 0 0 -7.6206 6.4671 1.8951 H 0 0 0 0 0 0 -8.4311 8.8035 1.9355 H 0 0 0 0 0 0 -4.2873 7.7085 -0.5739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01741722 > 0.147463 > 7.98784e-05 > 1 > ZINC01741722-882 $$$$ ZINC01742873 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.6739 2.5989 -0.9989 C 0 0 0 0 0 0 0.3734 1.5729 -0.6933 C 0 0 0 0 0 0 1.7095 1.8141 -0.4871 C 0 0 0 0 0 0 2.3459 0.6103 -0.2336 N 0 0 0 0 0 0 3.3340 0.5316 -0.0558 H 0 0 0 0 0 0 1.4475 -0.4372 -0.2674 C 0 0 0 0 0 0 0.1846 0.1513 -0.5663 C 0 0 0 0 0 0 -0.9245 -0.7205 -0.6736 C 0 0 0 0 0 0 -0.7802 -2.1118 -0.4899 C 0 0 0 0 0 0 0.4813 -2.6643 -0.1961 C 0 0 0 0 0 0 1.6070 -1.8239 -0.0883 C 0 0 0 0 0 0 2.8275 -2.3240 0.1706 N 0 0 0 0 0 0 3.6306 -3.5929 -0.6626 S 0 0 0 0 0 0 5.0547 -3.3803 -0.3705 O 0 0 0 0 0 0 2.9334 -4.8300 -0.2839 O 0 0 0 0 0 0 3.3121 -3.2159 -2.3840 C 0 0 0 0 0 0 4.1742 -2.3450 -3.0787 C 0 0 0 0 0 0 3.9020 -2.0204 -4.4236 C 0 0 0 0 0 0 2.7702 -2.5617 -5.0686 C 0 0 0 0 0 0 1.9143 -3.4343 -4.3606 C 0 0 0 0 0 0 2.1823 -3.7665 -3.0183 C 0 0 0 0 0 0 0.7585 -3.9569 -5.0785 C 0 0 0 0 0 0 0.5314 -3.6126 -6.3576 C 0 0 0 0 0 0 1.4383 -2.6955 -7.0881 C 0 0 0 0 0 0 1.2369 -2.3747 -8.2561 O 0 0 0 0 0 0 2.5193 -2.2240 -6.3823 O 0 0 0 0 0 0 2.4505 3.1102 -0.5086 C 0 0 0 0 0 0 -0.5380 3.4966 -0.3955 H 0 0 0 0 0 0 -0.6385 2.8945 -2.0474 H 0 0 0 0 0 0 -1.6755 2.2198 -0.7960 H 0 0 0 0 0 0 -1.8966 -0.3068 -0.8971 H 0 0 0 0 0 0 -1.6426 -2.7590 -0.5675 H 0 0 0 0 0 0 0.5776 -3.7312 -0.0449 H 0 0 0 0 0 0 3.4774 -1.6952 0.6100 H 0 0 0 0 0 0 5.0366 -1.9321 -2.5757 H 0 0 0 0 0 0 4.5592 -1.3532 -4.9626 H 0 0 0 0 0 0 1.5307 -4.4269 -2.4648 H 0 0 0 0 0 0 0.0884 -4.6265 -4.5595 H 0 0 0 0 0 0 -0.3245 -3.9985 -6.8909 H 0 0 0 0 0 0 2.2981 3.6565 0.4225 H 0 0 0 0 0 0 3.5219 2.9586 -0.6409 H 0 0 0 0 0 0 2.1019 3.7416 -1.3265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 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 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC01742873 > -16.6266 > 0.000202731 > 1 > ZINC01742873-883 $$$$ ZINC01743784 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -1.7667 1.0740 0.6213 C 0 0 0 0 0 0 -0.7993 0.5744 -0.4591 C 0 0 0 0 0 0 -1.2778 0.9254 -1.7482 O 0 0 0 0 0 0 -0.9428 2.1092 -2.3020 C 0 0 0 0 0 0 -0.1883 2.9373 -1.7913 O 0 0 0 0 0 0 -1.6108 2.3623 -3.6727 C 0 0 1 0 0 0 -1.1383 1.2774 -4.5960 C 0 0 0 0 0 0 -2.1116 0.4188 -4.8818 C 0 0 0 0 0 0 -3.3419 0.8975 -4.2650 C 0 0 0 0 0 0 -4.4382 0.3380 -4.3088 O 0 0 0 0 0 0 -3.0642 2.0726 -3.6333 N 0 0 0 0 0 0 -4.0473 2.9620 -3.0585 C 0 0 0 0 0 0 -3.7301 3.8032 -1.9609 C 0 0 0 0 0 0 -4.6886 4.6758 -1.4118 C 0 0 0 0 0 0 -5.9843 4.7333 -1.9500 C 0 0 0 0 0 0 -6.3190 3.9182 -3.0453 C 0 0 0 0 0 0 -5.3593 3.0467 -3.5943 C 0 0 0 0 0 0 -6.9035 5.5812 -1.4082 O 0 0 0 0 0 0 -2.0102 -0.7024 -5.7019 N 0 0 0 0 0 0 -2.5141 -1.9399 -5.5056 C 0 0 0 0 0 0 -2.9782 -2.3886 -4.2470 C 0 0 0 0 0 0 -3.4726 -3.6977 -4.0918 C 0 0 0 0 0 0 -3.4948 -4.5756 -5.1920 C 0 0 0 0 0 0 -3.0196 -4.1435 -6.4429 C 0 0 0 0 0 0 -2.5286 -2.8330 -6.5972 C 0 0 0 0 0 0 -3.9701 -5.8452 -5.0559 O 0 0 0 0 0 0 -1.3006 3.7578 -4.2616 C 0 0 0 0 0 0 -1.8397 2.1619 0.6136 H 0 0 0 0 0 0 -2.7676 0.6693 0.4689 H 0 0 0 0 0 0 -1.4299 0.7713 1.6126 H 0 0 0 0 0 0 -0.7259 -0.5120 -0.4087 H 0 0 0 0 0 0 0.2065 0.9627 -0.2901 H 0 0 0 0 0 0 -0.1123 1.2088 -4.9262 H 0 0 0 0 0 0 -2.7543 3.8044 -1.5051 H 0 0 0 0 0 0 -4.4272 5.3043 -0.5729 H 0 0 0 0 0 0 -7.3078 3.9514 -3.4780 H 0 0 0 0 0 0 -5.6544 2.4496 -4.4446 H 0 0 0 0 0 0 -7.7492 5.5380 -1.8263 H 0 0 0 0 0 0 -1.4109 -0.6156 -6.5079 H 0 0 0 0 0 0 -2.9612 -1.7374 -3.3866 H 0 0 0 0 0 0 -3.8297 -4.0132 -3.1231 H 0 0 0 0 0 0 -3.0346 -4.8176 -7.2867 H 0 0 0 0 0 0 -2.1732 -2.5202 -7.5675 H 0 0 0 0 0 0 -4.3150 -6.0315 -4.1965 H 0 0 0 0 0 0 -0.2291 3.8906 -4.4163 H 0 0 0 0 0 0 -1.7936 3.9012 -5.2234 H 0 0 0 0 0 0 -1.6293 4.5604 -3.6015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC01743784 > 6_R_11_4_7_27 > 23.9189 > 4.45331e-05 > 1 > 6_R_11_4_7_27 > 6_R_11_4_7_27 > ZINC01743784-884 $$$$ ZINC01750506 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8132 4.3953 0.2715 C 0 0 0 0 0 0 3.6754 3.6149 -0.4086 C 0 0 0 0 0 0 3.7104 2.1359 0.0444 C 0 0 0 0 0 0 2.4075 1.4006 -0.2422 C 0 0 0 0 0 0 2.4250 -0.0039 -0.3779 C 0 0 0 0 0 0 1.2376 -0.7054 -0.6563 C 0 0 0 0 0 0 0.0267 -0.0048 -0.8007 C 0 0 0 0 0 0 0.0027 1.3965 -0.6636 C 0 0 0 0 0 0 1.1882 2.1162 -0.3804 C 0 0 0 0 0 0 1.1640 3.6138 -0.2243 C 0 0 0 0 0 0 0.0297 4.2398 -0.2693 N 0 0 0 0 0 0 0.0352 5.6284 -0.1365 C 0 0 0 0 0 0 -0.3002 6.2139 1.1033 C 0 0 0 0 0 0 -0.3026 7.6158 1.2479 C 0 0 0 0 0 0 0.0266 8.4286 0.1463 C 0 0 0 0 0 0 0.3459 7.8553 -1.0989 C 0 0 0 0 0 0 0.3473 6.4535 -1.2408 C 0 0 0 0 0 0 0.0154 10.2114 0.3093 S 0 0 0 0 0 0 -0.6600 10.5681 1.5635 O 0 0 0 0 0 0 1.3464 10.7368 -0.0191 O 0 0 0 0 0 0 -1.0252 10.6992 -0.9422 N 0 0 0 0 0 0 2.4031 4.2120 -0.0231 N 0 0 0 0 0 0 3.8561 3.7064 -1.9381 C 0 0 0 0 0 0 5.7863 3.9680 0.0256 H 0 0 0 0 0 0 4.8301 5.4404 -0.0407 H 0 0 0 0 0 0 4.7175 4.3779 1.3582 H 0 0 0 0 0 0 3.8674 2.0798 1.1226 H 0 0 0 0 0 0 4.5489 1.6107 -0.4155 H 0 0 0 0 0 0 3.3515 -0.5492 -0.2709 H 0 0 0 0 0 0 1.2558 -1.7807 -0.7602 H 0 0 0 0 0 0 -0.8865 -0.5406 -1.0152 H 0 0 0 0 0 0 -0.9380 1.9163 -0.7755 H 0 0 0 0 0 0 -0.5561 5.5860 1.9453 H 0 0 0 0 0 0 -0.5562 8.0697 2.1950 H 0 0 0 0 0 0 0.5847 8.4977 -1.9341 H 0 0 0 0 0 0 0.5859 6.0102 -2.1974 H 0 0 0 0 0 0 -1.9809 10.4759 -0.6736 H 0 0 0 0 0 0 -0.9157 11.7027 -1.0694 H 0 0 0 0 0 0 2.4262 5.2043 0.1534 H 0 0 0 0 0 0 3.0802 3.1554 -2.4718 H 0 0 0 0 0 0 3.8184 4.7394 -2.2858 H 0 0 0 0 0 0 4.8151 3.2917 -2.2505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC01750506 > -8.0773 > 5.59088e-05 > 1 > ZINC01750506-885 $$$$ ZINC01751661 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.2969 1.6264 0.1793 C 0 0 0 0 0 0 -0.2301 0.1189 0.0916 C 0 0 0 0 0 0 0.9802 -0.4184 0.0091 N 0 0 0 0 0 0 1.0500 -1.7595 -0.0765 C 0 0 0 0 0 0 -0.1157 -2.5536 -0.0700 C 0 0 0 0 0 0 -1.3257 -1.8605 0.0142 C 0 0 0 0 0 0 -1.3897 -0.5326 0.0968 N 0 0 0 0 0 0 -2.4955 -2.5029 0.0151 N 0 0 0 0 0 0 -0.1316 -3.9704 -0.1084 N 0 0 0 0 0 0 0.7539 -4.7789 -0.7052 C 0 0 0 0 0 0 1.7781 -4.3613 -1.2430 O 0 0 0 0 0 0 0.3946 -6.2854 -0.7143 C 0 0 2 0 0 0 -0.2025 -6.5017 0.1746 H 0 0 0 0 0 0 1.6434 -7.1591 -0.6203 C 0 0 0 0 0 0 2.3516 -7.5329 -1.7849 C 0 0 0 0 0 0 3.5044 -8.3366 -1.6908 C 0 0 0 0 0 0 3.9588 -8.7718 -0.4313 C 0 0 0 0 0 0 3.2618 -8.4000 0.7341 C 0 0 0 0 0 0 2.1093 -7.5953 0.6403 C 0 0 0 0 0 0 -0.3879 -6.6049 -1.8704 O 0 0 0 0 0 0 -1.6688 -6.2084 -1.9893 C 0 0 0 0 0 0 -2.3058 -5.5602 -1.1565 O 0 0 0 0 0 0 -2.2942 -6.6466 -3.3028 C 0 0 0 0 0 0 0.5661 2.0201 0.7164 H 0 0 0 0 0 0 -0.3068 2.0565 -0.8215 H 0 0 0 0 0 0 -1.1982 1.9456 0.7026 H 0 0 0 0 0 0 2.0432 -2.1805 -0.1099 H 0 0 0 0 0 0 -3.2930 -1.9006 -0.1099 H 0 0 0 0 0 0 -2.5460 -3.3779 -0.4871 H 0 0 0 0 0 0 -0.9979 -4.4000 0.1898 H 0 0 0 0 0 0 2.0153 -7.1925 -2.7538 H 0 0 0 0 0 0 4.0426 -8.6141 -2.5856 H 0 0 0 0 0 0 4.8449 -9.3860 -0.3594 H 0 0 0 0 0 0 3.6139 -8.7298 1.7009 H 0 0 0 0 0 0 1.5859 -7.3132 1.5423 H 0 0 0 0 0 0 -2.2185 -7.7279 -3.4144 H 0 0 0 0 0 0 -3.3469 -6.3663 -3.3351 H 0 0 0 0 0 0 -1.7817 -6.1724 -4.1395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 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 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 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC01751661 > 12_S_20_10_14_13 > -133.674 > 0.000129393 > 1 > 12_S_20_10_14_13 > 12_S_20_10_14_13 > ZINC01751661-886 $$$$ ZINC01752717 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.1965 11.6975 -0.8906 C 0 0 0 0 0 0 -4.7080 10.2537 -0.9368 C 0 0 0 0 0 0 -3.6886 9.9999 -1.5753 O 0 0 0 0 0 0 -5.5005 9.2284 -0.1993 C 0 0 0 0 0 0 -6.6995 9.5564 0.4772 C 0 0 0 0 0 0 -7.4291 8.5603 1.1524 C 0 0 0 0 0 0 -6.9685 7.2315 1.1624 C 0 0 0 0 0 0 -5.7704 6.8861 0.5048 C 0 0 0 0 0 0 -5.0463 7.8894 -0.1825 C 0 0 0 0 0 0 -5.3773 5.5231 0.5476 N 0 0 0 0 0 0 -4.1331 4.9728 0.2854 C 0 0 0 0 0 0 -3.1080 5.5663 -0.0462 O 0 0 0 0 0 0 -4.2328 3.6395 0.4736 O 0 0 0 0 0 0 -3.1472 2.8104 0.3089 C 0 0 0 0 0 0 -3.2537 1.7251 -0.5831 C 0 0 0 0 0 0 -2.1762 0.8366 -0.7626 C 0 0 0 0 0 0 -0.9742 1.0140 -0.0364 C 0 0 0 0 0 0 -0.8689 2.1007 0.8571 C 0 0 0 0 0 0 -1.9489 2.9856 1.0379 C 0 0 0 0 0 0 0.1643 0.1755 -0.1828 N 0 0 0 0 0 0 0.2357 -1.0814 -0.6536 C 0 0 0 0 0 0 -0.7259 -1.7479 -1.0259 O 0 0 0 0 0 0 1.6273 -1.6981 -0.6902 C 0 0 0 0 0 0 -5.2470 12.0485 0.1396 H 0 0 0 0 0 0 -4.5096 12.3416 -1.4393 H 0 0 0 0 0 0 -6.1824 11.7793 -1.3467 H 0 0 0 0 0 0 -7.0808 10.5668 0.4862 H 0 0 0 0 0 0 -8.3460 8.8153 1.6639 H 0 0 0 0 0 0 -7.5425 6.4808 1.6859 H 0 0 0 0 0 0 -4.1367 7.6486 -0.7143 H 0 0 0 0 0 0 -6.0596 4.8516 0.8593 H 0 0 0 0 0 0 -4.1659 1.5736 -1.1412 H 0 0 0 0 0 0 -2.2927 0.0295 -1.4705 H 0 0 0 0 0 0 0.0386 2.2654 1.4190 H 0 0 0 0 0 0 -1.8514 3.8092 1.7303 H 0 0 0 0 0 0 1.0326 0.5599 0.1520 H 0 0 0 0 0 0 2.0392 -1.7749 0.3158 H 0 0 0 0 0 0 1.5857 -2.7009 -1.1169 H 0 0 0 0 0 0 2.2981 -1.0969 -1.3038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 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 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC01752717 > -2.04467 > 9.22301e-05 > 1 > ZINC01752717-887 $$$$ ZINC01757600 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9795 -4.9639 -3.0820 C 0 0 0 0 0 0 1.0280 -4.0849 -2.2861 C 0 0 0 0 0 0 1.3594 -3.1228 -1.3883 C 0 0 0 0 0 0 0.2761 -2.2820 -0.6831 C 0 0 1 0 0 0 0.5671 -1.9335 0.7699 C 0 0 0 0 0 0 0.7687 -2.8146 1.8490 C 0 0 0 0 0 0 1.0370 -2.2586 3.1196 C 0 0 0 0 0 0 1.0993 -0.8547 3.2955 C 0 0 0 0 0 0 0.8936 0.0174 2.2036 C 0 0 0 0 0 0 0.6270 -0.5575 0.9482 C 0 0 0 0 0 0 0.4001 0.0777 -0.2787 N 0 0 0 0 0 0 0.1941 -0.8424 -1.2415 C 0 0 0 0 0 0 -0.0385 -0.6009 -2.4261 O 0 0 0 0 0 0 0.4130 1.5253 -0.4525 C 0 0 0 0 0 0 -1.0773 -2.9598 -0.8539 C 0 0 0 0 0 0 -1.2929 -3.9130 -1.7863 C 0 0 0 0 0 0 -0.2803 -4.3960 -2.5746 O 0 0 0 0 0 0 -2.4990 -4.5305 -2.0576 N 0 0 0 0 0 0 -2.1382 -2.4790 -0.0275 C 0 0 0 0 0 0 -3.0240 -2.0958 0.6131 N 0 0 0 0 0 0 2.7866 -2.9068 -1.0141 C 0 0 0 0 0 0 3.6004 -3.8149 -0.8370 O 0 0 0 0 0 0 3.0811 -1.6101 -0.8372 O 0 0 0 0 0 0 4.3348 -1.2363 -0.3026 C 0 0 0 0 0 0 4.3753 0.2616 -0.0944 C 0 0 0 0 0 0 4.4416 0.8568 1.1063 C 0 0 0 0 0 0 2.4587 -5.6955 -2.4309 H 0 0 0 0 0 0 1.4438 -5.5060 -3.8616 H 0 0 0 0 0 0 2.7538 -4.3654 -3.5628 H 0 0 0 0 0 0 0.7254 -3.8861 1.7126 H 0 0 0 0 0 0 1.1961 -2.9113 3.9662 H 0 0 0 0 0 0 1.3046 -0.4466 4.2746 H 0 0 0 0 0 0 0.9422 1.0888 2.3337 H 0 0 0 0 0 0 1.3922 1.9246 -0.1878 H 0 0 0 0 0 0 0.1990 1.8141 -1.4827 H 0 0 0 0 0 0 -0.3364 1.9887 0.1890 H 0 0 0 0 0 0 -2.5788 -5.1838 -2.8255 H 0 0 0 0 0 0 -3.3759 -4.2422 -1.6423 H 0 0 0 0 0 0 4.4969 -1.7434 0.6501 H 0 0 0 0 0 0 5.1380 -1.5324 -0.9787 H 0 0 0 0 0 0 4.3421 0.8662 -0.9893 H 0 0 0 0 0 0 4.4687 0.2774 2.0183 H 0 0 0 0 0 0 4.4667 1.9331 1.1944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 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 14 1 0 0 0 12 13 2 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 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 18 37 1 0 0 0 18 38 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01757600 > 4_S_12_3_15_5 > 28.6704 > 7.49327e-05 > 1 > 4_S_12_3_15_5 > 4_S_12_3_15_5 > ZINC01757600-888 $$$$ ZINC01757601 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.2390 6.5594 -2.2092 C 0 0 0 0 0 0 -3.7206 5.6598 -1.0983 C 0 0 0 0 0 0 -3.0764 4.4722 -1.2351 C 0 0 0 0 0 0 -2.6539 3.6512 0.0013 C 0 0 2 0 0 0 -1.3292 2.9109 -0.1217 C 0 0 0 0 0 0 -0.0515 3.4530 -0.3555 C 0 0 0 0 0 0 1.0429 2.5634 -0.4369 C 0 0 0 0 0 0 0.8529 1.1681 -0.2852 C 0 0 0 0 0 0 -0.4351 0.6382 -0.0499 C 0 0 0 0 0 0 -1.5101 1.5416 0.0271 C 0 0 0 0 0 0 -2.8686 1.2751 0.2366 N 0 0 0 0 0 0 -3.5692 2.4263 0.2303 C 0 0 0 0 0 0 -4.7855 2.5260 0.3915 O 0 0 0 0 0 0 -3.4114 -0.0673 0.4080 C 0 0 0 0 0 0 -2.7005 4.5406 1.2372 C 0 0 0 0 0 0 -3.3718 5.7121 1.2558 C 0 0 0 0 0 0 -3.9749 6.2169 0.1332 O 0 0 0 0 0 0 -3.5260 6.5471 2.3460 N 0 0 0 0 0 0 -2.0615 4.0355 2.4104 C 0 0 0 0 0 0 -1.5716 3.6428 3.3838 N 0 0 0 0 0 0 -2.7166 3.9663 -2.5934 C 0 0 0 0 0 0 -2.3595 4.6855 -3.5281 O 0 0 0 0 0 0 -2.7790 2.6286 -2.6827 O 0 0 0 0 0 0 -2.3679 1.9767 -3.8682 C 0 0 0 0 0 0 -2.2681 0.4869 -3.6254 C 0 0 0 0 0 0 -3.0127 -0.4365 -4.2522 C 0 0 0 0 0 0 -4.8831 7.3406 -1.8048 H 0 0 0 0 0 0 -3.4105 7.0415 -2.7288 H 0 0 0 0 0 0 -4.8209 5.9893 -2.9339 H 0 0 0 0 0 0 0.0920 4.5179 -0.4737 H 0 0 0 0 0 0 2.0356 2.9517 -0.6152 H 0 0 0 0 0 0 1.7021 0.5028 -0.3479 H 0 0 0 0 0 0 -0.5831 -0.4257 0.0665 H 0 0 0 0 0 0 -2.9167 -0.5724 1.2375 H 0 0 0 0 0 0 -4.4822 -0.0498 0.6166 H 0 0 0 0 0 0 -3.2552 -0.6519 -0.4987 H 0 0 0 0 0 0 -3.2314 6.2981 3.2818 H 0 0 0 0 0 0 -4.1099 7.3703 2.2818 H 0 0 0 0 0 0 -3.0797 2.1827 -4.6687 H 0 0 0 0 0 0 -1.3916 2.3454 -4.1871 H 0 0 0 0 0 0 -1.5397 0.1772 -2.8894 H 0 0 0 0 0 0 -2.8954 -1.4881 -4.0342 H 0 0 0 0 0 0 -3.7506 -0.1567 -4.9905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 15 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 14 1 0 0 0 12 13 2 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 14 36 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 18 37 1 0 0 0 18 38 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01757601 > 4_R_12_3_15_5 > 28.8303 > 7.24884e-05 > 1 > 4_R_12_3_15_5 > 4_R_12_3_15_5 > ZINC01757601-889 $$$$ ZINC01759701 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -2.8451 8.2961 7.2605 C 0 0 0 0 0 0 -2.2677 8.1870 5.8442 C 0 0 0 0 0 0 -3.1517 8.8708 4.7918 C 0 0 0 0 0 0 -2.5679 8.7565 3.3772 C 0 0 0 0 0 0 -3.4402 9.4218 2.4105 N 0 0 1 0 0 0 -2.9440 9.5238 0.7717 S 0 0 0 0 0 0 -1.5364 9.9471 0.7760 O 0 0 0 0 0 0 -3.9635 10.3158 0.0709 O 0 0 0 0 0 0 -3.0433 7.8069 0.2252 C 0 0 0 0 0 0 -1.8271 7.1049 0.1045 C 0 0 0 0 0 0 -1.8469 5.7563 -0.2960 C 0 0 0 0 0 0 -3.0567 5.0912 -0.5722 C 0 0 0 0 0 0 -4.2692 5.7968 -0.4510 C 0 0 0 0 0 0 -4.2776 7.1534 -0.0503 C 0 0 0 0 0 0 -5.6169 7.8633 0.0629 C 0 0 0 0 0 0 -0.5782 5.0208 -0.4029 C 0 0 0 0 0 0 -0.0659 4.4157 -1.6601 C 0 0 0 0 0 0 -0.7500 4.5476 -2.8913 C 0 0 0 0 0 0 -0.2318 3.9578 -4.0611 C 0 0 0 0 0 0 0.9759 3.2363 -4.0140 C 0 0 0 0 0 0 1.6716 3.1095 -2.7965 C 0 0 0 0 0 0 1.1575 3.6999 -1.6214 C 0 0 0 0 0 0 1.8987 3.5931 -0.3184 C 0 0 0 0 0 0 1.3128 4.2327 0.7116 N 0 0 0 0 0 0 0.1152 4.9206 0.6881 N 0 0 0 0 0 0 2.9542 2.9751 -0.2067 O 0 0 0 0 0 0 -2.1948 7.8044 7.9847 H 0 0 0 0 0 0 -2.9501 9.3380 7.5654 H 0 0 0 0 0 0 -3.8273 7.8271 7.3260 H 0 0 0 0 0 0 -2.1392 7.1343 5.5887 H 0 0 0 0 0 0 -1.2712 8.6309 5.8281 H 0 0 0 0 0 0 -3.2716 9.9245 5.0498 H 0 0 0 0 0 0 -4.1491 8.4297 4.8167 H 0 0 0 0 0 0 -2.4458 7.7098 3.0954 H 0 0 0 0 0 0 -1.5787 9.2169 3.3371 H 0 0 0 0 0 0 -4.4244 9.1762 2.4801 H 0 0 0 0 0 0 -0.8914 7.5999 0.3234 H 0 0 0 0 0 0 -3.0600 4.0513 -0.8693 H 0 0 0 0 0 0 -5.1972 5.2860 -0.6661 H 0 0 0 0 0 0 -5.7349 8.5802 -0.7507 H 0 0 0 0 0 0 -6.4477 7.1595 0.0059 H 0 0 0 0 0 0 -5.7061 8.3975 1.0079 H 0 0 0 0 0 0 -1.6729 5.1046 -2.9554 H 0 0 0 0 0 0 -0.7600 4.0623 -4.9980 H 0 0 0 0 0 0 1.3738 2.7857 -4.9122 H 0 0 0 0 0 0 2.6044 2.5634 -2.7626 H 0 0 0 0 0 0 1.7777 4.2019 1.6062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 25 2 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 2 0 0 0 24 47 1 0 0 0 24 25 1 0 0 0 M END > ZINC01759701 > 24.2185 > 6.79627e-05 > 1 > 5_S_6_4_36 > 5_S_6_4_36 > ZINC01759701-890 $$$$ ZINC01762580 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.4091 6.1509 -6.9345 C 0 0 0 0 0 0 6.7595 5.6721 -5.5367 C 0 0 0 0 0 0 6.4354 4.4361 -5.0785 C 0 0 0 0 0 0 6.7501 3.9798 -3.8055 N 0 0 0 0 0 0 7.3888 4.8563 -2.9056 C 0 0 0 0 0 0 7.6530 4.5552 -1.7446 O 0 0 0 0 0 0 7.7269 6.1134 -3.3795 N 0 0 0 0 0 0 8.1923 6.7369 -2.7410 H 0 0 0 0 0 0 7.4661 6.6000 -4.6533 C 0 0 0 0 0 0 7.8238 7.7376 -4.9510 O 0 0 0 0 0 0 6.2988 2.6072 -3.3524 C 0 0 1 0 0 0 5.7963 2.1448 -4.2032 H 0 0 0 0 0 0 7.4412 1.7219 -2.8166 C 0 0 0 0 0 0 6.9756 1.3418 -1.4161 C 0 0 2 0 0 0 7.1285 0.2804 -1.2168 H 0 0 0 0 0 0 5.4790 1.6858 -1.4292 C 0 0 2 0 0 0 4.9404 0.8499 -1.8803 H 0 0 0 0 0 0 5.3785 2.7824 -2.3261 O 0 0 0 0 0 0 4.8420 2.0179 -0.0687 C 0 0 0 0 0 0 3.4240 2.3014 -0.2034 N 0 0 0 0 0 0 2.8946 3.5467 -0.5178 C 0 0 0 0 0 0 1.5282 3.4725 -0.5751 C 0 0 0 0 0 0 1.1809 2.1119 -0.2918 C 0 0 0 0 0 0 2.3886 1.3889 -0.0615 C 0 0 0 0 0 0 2.3794 0.0130 0.2387 C 0 0 0 0 0 0 1.1541 -0.6745 0.3186 C 0 0 0 0 0 0 -0.0514 0.0179 0.0963 C 0 0 0 0 0 0 -0.0355 1.3953 -0.2051 C 0 0 0 0 0 0 7.6901 2.0713 -0.4374 O 0 0 0 0 0 0 5.7701 7.0330 -6.8783 H 0 0 0 0 0 0 7.3157 6.4260 -7.4747 H 0 0 0 0 0 0 5.8867 5.3886 -7.5116 H 0 0 0 0 0 0 5.9021 3.7772 -5.7481 H 0 0 0 0 0 0 8.4072 2.2275 -2.8364 H 0 0 0 0 0 0 7.5157 0.8394 -3.4523 H 0 0 0 0 0 0 5.3250 2.8863 0.3807 H 0 0 0 0 0 0 4.9788 1.1917 0.6292 H 0 0 0 0 0 0 3.5476 4.3932 -0.6858 H 0 0 0 0 0 0 0.8389 4.2735 -0.7966 H 0 0 0 0 0 0 3.3056 -0.5113 0.4125 H 0 0 0 0 0 0 1.1369 -1.7300 0.5525 H 0 0 0 0 0 0 -0.9936 -0.5090 0.1592 H 0 0 0 0 0 0 -0.9656 1.9168 -0.3732 H 0 0 0 0 0 0 7.6460 2.9966 -0.6737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 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 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 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 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC01762580 > 11_R_18_4_13_12 > 14_R_29_16_13_15 > 16_R_18_14_19_17 > -12.3663 > 5.84189e-05 > 1 > 11_R_18_4_13_12 > 14_R_29_16_13_15 > 16_R_18_14_19_17 > 11_R_18_4_13_12 > 14_R_29_16_13_15 > 16_R_18_14_19_17 > ZINC01762580-891 $$$$ ZINC01768737 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 5.8516 -0.7605 -8.2431 C 0 0 0 0 0 0 6.2125 -1.0996 -6.8684 N 0 0 0 0 0 0 7.6411 -0.9936 -6.5796 C 0 0 0 0 0 0 5.2993 -1.4837 -5.9387 C 0 0 0 0 0 0 3.9147 -1.2855 -6.1538 C 0 0 0 0 0 0 2.9670 -1.6823 -5.1902 C 0 0 0 0 0 0 3.3791 -2.2891 -3.9866 C 0 0 0 0 0 0 4.7589 -2.4907 -3.7635 C 0 0 0 0 0 0 5.7052 -2.0927 -4.7277 C 0 0 0 0 0 0 2.3662 -2.6868 -2.9966 C 0 0 0 0 0 0 2.6830 -3.2224 -1.8703 N 0 0 0 0 0 0 1.5529 -3.4718 -1.0911 N 0 0 2 0 0 0 1.3366 -2.5871 0.3702 S 0 0 0 0 0 0 2.5429 -2.7943 1.1844 O 0 0 0 0 0 0 0.0096 -2.9499 0.8877 O 0 0 0 0 0 0 1.3004 -0.8844 -0.1906 C 0 0 0 0 0 0 0.0697 -0.2821 -0.5159 C 0 0 0 0 0 0 0.0452 1.0492 -0.9772 C 0 0 0 0 0 0 1.2498 1.7704 -1.1108 C 0 0 0 0 0 0 2.4795 1.1641 -0.7811 C 0 0 0 0 0 0 2.5051 -0.1658 -0.3167 C 0 0 0 0 0 0 1.2259 3.0324 -1.5538 N 0 0 0 0 0 0 5.4096 0.2357 -8.2869 H 0 0 0 0 0 0 6.7152 -0.7746 -8.9091 H 0 0 0 0 0 0 5.1312 -1.4756 -8.6428 H 0 0 0 0 0 0 7.8074 -0.5122 -5.6148 H 0 0 0 0 0 0 8.0997 -1.9829 -6.5547 H 0 0 0 0 0 0 8.1674 -0.3977 -7.3263 H 0 0 0 0 0 0 3.5555 -0.8151 -7.0559 H 0 0 0 0 0 0 1.9181 -1.5112 -5.3841 H 0 0 0 0 0 0 5.1040 -2.9540 -2.8503 H 0 0 0 0 0 0 6.7480 -2.2754 -4.5193 H 0 0 0 0 0 0 1.3193 -2.5014 -3.2481 H 0 0 0 0 0 0 1.4874 -4.4647 -0.8711 H 0 0 0 0 0 0 -0.8458 -0.8458 -0.4119 H 0 0 0 0 0 0 -0.9018 1.5049 -1.2273 H 0 0 0 0 0 0 3.4085 1.7060 -0.8827 H 0 0 0 0 0 0 3.4400 -0.6463 -0.0671 H 0 0 0 0 0 0 0.3542 3.5291 -1.6707 H 0 0 0 0 0 0 2.0591 3.6036 -1.5438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC01768737 > 8.8288 > 5.32551e-05 > 1 > 12_R_13_11_34 > 12_R_13_11_34 > ZINC01768737-892 $$$$ ZINC01768798 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.8125 -2.1652 -6.8164 C 0 0 0 0 0 0 5.7220 -2.4409 -5.8022 C 0 0 0 0 0 0 5.1451 -3.7221 -5.7127 C 0 0 0 0 0 0 4.1353 -3.9737 -4.7655 C 0 0 0 0 0 0 3.6900 -2.9553 -3.8970 C 0 0 0 0 0 0 4.2674 -1.6627 -3.9913 C 0 0 0 0 0 0 5.2819 -1.4165 -4.9409 C 0 0 0 0 0 0 3.8022 -0.5205 -3.1037 C 0 0 0 0 0 0 2.6517 -3.2797 -2.9080 C 0 0 0 0 0 0 1.4092 -3.6244 -3.2903 C 0 0 0 0 0 0 3.0857 -3.2357 -1.5941 N 0 0 0 0 0 0 2.1991 -3.4142 -0.5437 N 0 0 2 0 0 0 2.3656 -2.2560 0.7094 S 0 0 0 0 0 0 3.8100 -2.1150 0.9495 O 0 0 0 0 0 0 1.4535 -2.6592 1.7873 O 0 0 0 0 0 0 1.7603 -0.7413 -0.0355 C 0 0 0 0 0 0 0.6206 -0.7701 -0.8628 C 0 0 0 0 0 0 0.1755 0.4157 -1.4800 C 0 0 0 0 0 0 0.8718 1.6235 -1.2681 C 0 0 0 0 0 0 2.0123 1.6481 -0.4393 C 0 0 0 0 0 0 2.4593 0.4627 0.1773 C 0 0 0 0 0 0 0.4525 2.7478 -1.8590 N 0 0 0 0 0 0 6.7246 -2.8304 -7.6758 H 0 0 0 0 0 0 6.7542 -1.1386 -7.1794 H 0 0 0 0 0 0 7.7929 -2.3153 -6.3640 H 0 0 0 0 0 0 5.4746 -4.5175 -6.3651 H 0 0 0 0 0 0 3.7027 -4.9612 -4.6976 H 0 0 0 0 0 0 5.7236 -0.4331 -5.0135 H 0 0 0 0 0 0 4.1975 -0.6356 -2.0949 H 0 0 0 0 0 0 4.1343 0.4437 -3.4887 H 0 0 0 0 0 0 2.7137 -0.4932 -3.0500 H 0 0 0 0 0 0 1.1437 -3.6508 -4.3373 H 0 0 0 0 0 0 0.6397 -3.8837 -2.5792 H 0 0 0 0 0 0 4.0332 -2.9154 -1.4135 H 0 0 0 0 0 0 2.2706 -4.3474 -0.1403 H 0 0 0 0 0 0 0.1023 -1.7029 -1.0274 H 0 0 0 0 0 0 -0.6957 0.3845 -2.1179 H 0 0 0 0 0 0 2.5546 2.5677 -0.2735 H 0 0 0 0 0 0 3.3369 0.4674 0.8070 H 0 0 0 0 0 0 -0.4098 2.7759 -2.3846 H 0 0 0 0 0 0 0.8711 3.6425 -1.6483 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC01768798 > -7.55131 > 0.000127098 > 1 > 12_R_13_11_35 > 12_R_13_11_35 > ZINC01768798-893 $$$$ ZINC01770633 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1164 1.2281 -0.2090 C 0 0 0 0 0 0 -0.7185 1.6107 1.0545 N 0 0 0 0 0 0 -0.9035 2.9274 1.4731 C 0 0 0 0 0 0 -1.5255 3.2001 2.6606 C 0 0 0 0 0 0 -2.0053 2.1276 3.5640 C 0 0 0 0 0 0 -2.5932 2.2700 4.6417 O 0 0 0 0 0 0 -1.7383 0.8243 3.0968 N 0 0 0 0 0 0 -1.1003 0.5231 1.8789 C 0 0 0 0 0 0 -0.8793 -0.6400 1.5341 O 0 0 0 0 0 0 -2.1687 -0.2671 3.9534 C 0 0 0 0 0 0 -1.7708 4.5784 3.1330 C 0 0 0 0 0 0 -2.3156 4.9897 4.2270 N 0 0 0 0 0 0 -2.4711 6.3203 4.4249 N 0 0 0 0 0 0 -2.9968 6.8188 5.5586 C 0 0 0 0 0 0 -3.3078 6.1191 6.5185 O 0 0 0 0 0 0 -3.2046 8.3302 5.6380 C 0 0 0 0 0 0 -3.9549 8.6577 6.8717 N 0 3 0 0 0 0 -5.3150 8.6859 6.8389 C 0 0 0 0 0 0 -6.0579 9.0297 7.9891 C 0 0 0 0 0 0 -5.3716 9.3500 9.1773 C 0 0 0 0 0 0 -3.9630 9.3175 9.1898 C 0 0 0 0 0 0 -3.2740 8.9664 8.0086 C 0 0 0 0 0 0 -0.4042 3.9249 0.6364 N 0 0 0 0 0 0 -0.7188 0.4334 -0.6551 H 0 0 0 0 0 0 0.8967 0.8864 0.0090 H 0 0 0 0 0 0 -0.1134 2.0689 -0.8981 H 0 0 0 0 0 0 -1.6687 -0.1411 4.9154 H 0 0 0 0 0 0 -3.2522 -0.1880 4.0573 H 0 0 0 0 0 0 -1.9103 -1.2384 3.5330 H 0 0 0 0 0 0 -1.4252 5.3219 2.4163 H 0 0 0 0 0 0 -2.1951 6.9086 3.6515 H 0 0 0 0 0 0 -2.2486 8.8537 5.6652 H 0 0 0 0 0 0 -3.7751 8.6952 4.7835 H 0 0 0 0 0 0 -5.7815 8.4197 5.9014 H 0 0 0 0 0 0 -7.1417 9.0391 7.9687 H 0 0 0 0 0 0 -5.9215 9.6096 10.0747 H 0 0 0 0 0 0 -3.4223 9.5493 10.1004 H 0 0 0 0 0 0 -2.1962 8.9105 7.9569 H 0 0 0 0 0 0 0.1246 3.6360 -0.1762 H 0 0 0 0 0 0 -0.1067 4.8159 1.0022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 1 17 1 M END > ZINC01770633 > 58.2527 > 0.000101988 > 1 > ZINC01770633-894 $$$$ ZINC01774311 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7916 3.2169 0.4177 C 0 0 0 0 0 0 2.4656 3.9027 0.2452 C 0 0 0 0 0 0 1.2273 3.1267 -0.0160 C 0 0 0 0 0 0 1.2418 1.7150 -0.1098 C 0 0 0 0 0 0 0.0518 1.0035 -0.3570 C 0 0 0 0 0 0 -1.1634 1.6950 -0.5124 C 0 0 0 0 0 0 -1.1896 3.0996 -0.4213 C 0 0 0 0 0 0 0.0009 3.8227 -0.1739 C 0 0 0 0 0 0 0.0084 5.3191 -0.0717 C 0 0 0 0 0 0 -1.0971 5.9790 -0.2179 N 0 0 0 0 0 0 -1.0389 7.3689 -0.1189 C 0 0 0 0 0 0 -1.3466 8.0035 1.0977 C 0 0 0 0 0 0 -1.2754 9.4042 1.2040 C 0 0 0 0 0 0 -0.9034 10.2014 0.0908 C 0 0 0 0 0 0 -0.6129 9.5588 -1.1428 C 0 0 0 0 0 0 -0.6838 8.1507 -1.2349 C 0 0 0 0 0 0 -0.1988 10.3388 -2.3580 C 0 0 0 0 0 0 0.6574 11.2149 -2.3314 O 0 0 0 0 0 0 -0.8243 10.0169 -3.4844 N 0 0 0 0 0 0 -0.8440 11.5795 0.1489 O 0 0 0 0 0 0 -0.9810 12.2179 1.4094 C 0 0 0 0 0 0 1.2685 5.8696 0.1843 N 0 0 0 0 0 0 1.3066 6.8773 0.2637 H 0 0 0 0 0 0 2.4244 5.1937 0.3299 N 0 0 0 0 0 0 4.0550 2.6529 -0.4769 H 0 0 0 0 0 0 4.5912 3.9357 0.6012 H 0 0 0 0 0 0 3.7654 2.5306 1.2639 H 0 0 0 0 0 0 2.1615 1.1617 0.0065 H 0 0 0 0 0 0 0.0714 -0.0747 -0.4268 H 0 0 0 0 0 0 -2.0772 1.1499 -0.7014 H 0 0 0 0 0 0 -2.1290 3.6202 -0.5419 H 0 0 0 0 0 0 -1.6349 7.4146 1.9567 H 0 0 0 0 0 0 -1.5218 9.8443 2.1574 H 0 0 0 0 0 0 -0.4438 7.6595 -2.1673 H 0 0 0 0 0 0 -1.5506 9.3209 -3.4666 H 0 0 0 0 0 0 -0.5852 10.5280 -4.3174 H 0 0 0 0 0 0 -1.9824 12.0800 1.8187 H 0 0 0 0 0 0 -0.2417 11.8547 2.1246 H 0 0 0 0 0 0 -0.8210 13.2890 1.2866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 33 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC01774311 > 4.60707 > 0.000101159 > 1 > ZINC01774311-895 $$$$ ZINC01795259 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.3969 2.0429 -0.0816 C 0 0 0 0 0 0 0.0074 1.4518 -0.0993 C 0 0 0 0 0 0 1.1760 2.1542 -0.0180 C 0 0 0 0 0 0 2.5365 1.4448 -0.1155 C 0 0 2 0 0 0 3.0595 1.8651 -0.9757 H 0 0 0 0 0 0 2.3522 0.0264 -0.3915 N 0 0 0 0 0 0 1.2012 -0.6370 -0.4580 C 0 0 0 0 0 0 1.3328 -1.9262 -0.7161 N 0 0 0 0 0 0 2.6971 -1.9876 -0.8205 C 0 0 0 0 0 0 3.3594 -0.8439 -0.6385 N 0 0 0 0 0 0 3.4266 -3.2655 -1.0523 C 0 0 0 0 0 0 3.7432 -3.9861 0.2650 C 0 0 0 0 0 0 4.5038 -5.2983 0.0484 C 0 0 0 0 0 0 4.7399 -5.9068 1.2995 O 0 0 0 0 0 0 0.0233 0.0683 -0.2654 N 0 0 0 0 0 0 3.3919 1.6443 1.1354 C 0 0 0 0 0 0 2.9997 1.0784 2.3695 C 0 0 0 0 0 0 3.7838 1.2752 3.5225 C 0 0 0 0 0 0 4.9620 2.0428 3.4502 C 0 0 0 0 0 0 5.3556 2.6127 2.2242 C 0 0 0 0 0 0 4.5730 2.4142 1.0702 C 0 0 0 0 0 0 1.2069 3.6120 0.0844 C 0 0 0 0 0 0 1.8024 4.3641 -0.6776 O 0 0 0 0 0 0 0.5541 4.0980 1.1357 N 0 0 0 0 0 0 -2.1543 1.3028 -0.3430 H 0 0 0 0 0 0 -1.6443 2.4302 0.9067 H 0 0 0 0 0 0 -1.4792 2.8588 -0.8014 H 0 0 0 0 0 0 2.8209 -3.9041 -1.6957 H 0 0 0 0 0 0 4.3474 -3.0536 -1.5969 H 0 0 0 0 0 0 4.3289 -3.3244 0.9052 H 0 0 0 0 0 0 2.8122 -4.1845 0.7982 H 0 0 0 0 0 0 3.9285 -5.9786 -0.5814 H 0 0 0 0 0 0 5.4566 -5.1130 -0.4502 H 0 0 0 0 0 0 5.2259 -6.7083 1.1701 H 0 0 0 0 0 0 -0.8314 -0.4602 -0.3530 H 0 0 0 0 0 0 2.0992 0.4844 2.4317 H 0 0 0 0 0 0 3.4838 0.8337 4.4617 H 0 0 0 0 0 0 5.5652 2.1925 4.3338 H 0 0 0 0 0 0 6.2593 3.2020 2.1672 H 0 0 0 0 0 0 4.8810 2.8588 0.1345 H 0 0 0 0 0 0 0.1053 3.4699 1.7812 H 0 0 0 0 0 0 0.5700 5.0941 1.2817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 15 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 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 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 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 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC01795259 > 4_R_6_3_16_5 > -3.69081 > 7.9258e-05 > 1 > 4_R_6_3_16_5 > 4_R_6_3_16_5 > ZINC01795259-896 $$$$ ZINC01796995 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4569 2.2852 3.5702 C 0 0 0 0 0 0 0.9930 1.9690 2.2663 O 0 0 0 0 0 0 1.7829 2.2996 1.1841 C 0 0 0 0 0 0 3.0550 2.8971 1.3079 C 0 0 0 0 0 0 3.7876 3.2358 0.1625 C 0 0 0 0 0 0 3.2786 2.9864 -1.1274 C 0 0 0 0 0 0 4.1182 3.4261 -2.2455 C 0 0 0 0 0 0 3.7520 3.4114 -3.5344 C 0 0 0 0 0 0 2.1708 2.8342 -4.0917 S 0 0 0 0 0 0 1.4198 2.0563 -2.6386 C 0 0 0 0 0 0 0.4577 1.3159 -2.8382 O 0 0 0 0 0 0 2.0043 2.3691 -1.2839 C 0 0 0 0 0 0 1.2704 2.0278 -0.1072 C 0 0 0 0 0 0 0.0169 1.4716 -0.1873 O 0 0 0 0 0 0 -0.0157 0.0762 0.0763 C 0 0 0 0 0 0 4.6654 3.8830 -4.5830 C 0 0 0 0 0 0 5.7951 4.3053 -4.3415 O 0 0 0 0 0 0 4.1607 3.8304 -5.8318 N 0 0 0 0 0 0 4.7505 4.1985 -7.0720 C 0 0 0 0 0 0 3.8780 4.4110 -8.1610 C 0 0 0 0 0 0 4.3858 4.7602 -9.4267 C 0 0 0 0 0 0 5.7724 4.8926 -9.6185 C 0 0 0 0 0 0 6.6534 4.6706 -8.5432 C 0 0 0 0 0 0 6.1468 4.3207 -7.2767 C 0 0 0 0 0 0 6.2512 5.2314 -10.8483 O 0 0 0 0 0 0 1.6160 3.3579 3.6884 H 0 0 0 0 0 0 0.7069 1.9819 4.3006 H 0 0 0 0 0 0 2.3793 1.7526 3.8054 H 0 0 0 0 0 0 3.4884 3.1189 2.2705 H 0 0 0 0 0 0 4.7530 3.7062 0.2860 H 0 0 0 0 0 0 5.1058 3.7895 -1.9905 H 0 0 0 0 0 0 -1.0103 -0.3097 -0.1457 H 0 0 0 0 0 0 0.6973 -0.4617 -0.5502 H 0 0 0 0 0 0 0.2021 -0.1473 1.1206 H 0 0 0 0 0 0 3.2013 3.5265 -5.8786 H 0 0 0 0 0 0 2.8093 4.3157 -8.0382 H 0 0 0 0 0 0 3.7105 4.9271 -10.2533 H 0 0 0 0 0 0 7.7213 4.7616 -8.6748 H 0 0 0 0 0 0 6.8528 4.1437 -6.4796 H 0 0 0 0 0 0 7.1918 5.3115 -10.8816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01796995 > 15.4514 > 5.48181e-05 > 1 > ZINC01796995-897 $$$$ ZINC01803016 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.4017 4.2400 -5.6591 C 0 0 0 0 0 0 3.3125 3.2186 -4.5439 C 0 0 0 0 0 0 4.4512 2.9235 -3.7633 C 0 0 0 0 0 0 4.3699 1.9714 -2.7274 C 0 0 0 0 0 0 3.1493 1.3144 -2.4799 C 0 0 0 0 0 0 2.0100 1.6023 -3.2556 C 0 0 0 0 0 0 2.0924 2.5557 -4.2899 C 0 0 0 0 0 0 3.0342 0.1269 -1.1438 S 0 0 0 0 0 0 4.3802 -0.3283 -0.7694 O 0 0 0 0 0 0 1.9417 -0.8203 -1.4153 O 0 0 0 0 0 0 2.5106 1.0950 0.1851 N 0 0 0 0 0 0 1.4321 1.8913 0.2385 C 0 0 0 0 0 0 1.5849 3.2487 0.5957 C 0 0 0 0 0 0 0.4598 4.0934 0.6349 C 0 0 0 0 0 0 -0.7997 3.5589 0.3208 C 0 0 0 0 0 0 -1.0018 2.1997 -0.0345 C 0 0 0 0 0 0 0.1498 1.3743 -0.0546 C 0 0 0 0 0 0 -2.4167 2.0820 -0.2784 C 0 0 0 0 0 0 -2.9678 3.3186 -0.0325 C 0 0 0 0 0 0 -2.0046 4.2319 0.3117 O 0 0 0 0 0 0 -4.3762 3.8123 -0.0786 C 0 0 0 0 0 0 -3.1229 0.8281 -0.6453 C 0 0 0 0 0 0 -4.2827 0.6033 -0.3262 O 0 0 0 0 0 0 -2.4556 -0.0183 -1.4184 N 0 0 0 0 0 0 3.6712 3.7518 -6.5960 H 0 0 0 0 0 0 2.4474 4.7489 -5.7993 H 0 0 0 0 0 0 4.1551 4.9965 -5.4373 H 0 0 0 0 0 0 5.3900 3.4235 -3.9559 H 0 0 0 0 0 0 5.2354 1.7385 -2.1241 H 0 0 0 0 0 0 1.0820 1.0908 -3.0487 H 0 0 0 0 0 0 1.2177 2.7748 -4.8857 H 0 0 0 0 0 0 3.2970 1.3824 0.7453 H 0 0 0 0 0 0 2.5590 3.6552 0.8302 H 0 0 0 0 0 0 0.5496 5.1349 0.9020 H 0 0 0 0 0 0 0.0434 0.3234 -0.2768 H 0 0 0 0 0 0 -4.9842 3.3048 0.6707 H 0 0 0 0 0 0 -4.4297 4.8843 0.1121 H 0 0 0 0 0 0 -4.8209 3.6192 -1.0547 H 0 0 0 0 0 0 -1.5189 0.1809 -1.7242 H 0 0 0 0 0 0 -2.9277 -0.8655 -1.6919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 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 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC01803016 > -34.2001 > 8.77905e-05 > 1 > ZINC01803016-898 $$$$ ZINC01817178 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.7792 3.4153 -0.6182 C 0 0 0 0 0 0 0.7024 1.9013 -0.4845 C 0 0 0 0 0 0 -0.3630 1.1507 -0.0919 C 0 0 0 0 0 0 -0.2763 -0.3874 -0.0064 C 0 0 1 0 0 0 -0.6588 -0.9525 1.3502 C 0 0 0 0 0 0 -0.0599 -0.6884 2.5962 C 0 0 0 0 0 0 -0.5844 -1.3362 3.7366 C 0 0 0 0 0 0 -1.6821 -2.2234 3.6216 C 0 0 0 0 0 0 -2.2733 -2.4786 2.3643 C 0 0 0 0 0 0 -1.7337 -1.8264 1.2403 C 0 0 0 0 0 0 -2.1352 -1.9006 -0.1029 N 0 0 0 0 0 0 -1.3468 -1.1099 -0.8577 C 0 0 0 0 0 0 -1.4301 -0.9603 -2.0769 O 0 0 0 0 0 0 -3.2603 -2.6995 -0.5852 C 0 0 0 0 0 0 -4.5488 -1.9986 -0.4493 C 0 0 0 0 0 0 -5.6050 -1.3993 -0.3237 C 0 0 0 0 0 0 1.1218 -0.8566 -0.3871 C 0 0 0 0 0 0 2.1027 -0.0105 -0.7639 C 0 0 0 0 0 0 1.9217 1.3461 -0.7913 O 0 0 0 0 0 0 3.3818 -0.3672 -1.1470 N 0 0 0 0 0 0 1.3282 -2.2708 -0.3915 C 0 0 0 0 0 0 1.5197 -3.4129 -0.4170 N 0 0 0 0 0 0 -1.7174 1.7519 0.1303 C 0 0 0 0 0 0 -2.5297 1.3320 0.9550 O 0 0 0 0 0 0 -1.9847 2.7845 -0.6869 O 0 0 0 0 0 0 -3.2538 3.4084 -0.6326 C 0 0 0 0 0 0 -3.3191 4.5498 -1.6234 C 0 0 0 0 0 0 -4.1767 4.6103 -2.6536 C 0 0 0 0 0 0 0.2910 3.9117 0.2208 H 0 0 0 0 0 0 1.8178 3.7466 -0.6386 H 0 0 0 0 0 0 0.3073 3.7416 -1.5454 H 0 0 0 0 0 0 0.7750 -0.0077 2.6817 H 0 0 0 0 0 0 -0.1462 -1.1509 4.7067 H 0 0 0 0 0 0 -2.0740 -2.7077 4.5042 H 0 0 0 0 0 0 -3.1152 -3.1497 2.2776 H 0 0 0 0 0 0 -3.1247 -2.9529 -1.6379 H 0 0 0 0 0 0 -3.3160 -3.6423 -0.0417 H 0 0 0 0 0 0 -6.5228 -0.8676 -0.2085 H 0 0 0 0 0 0 3.6795 -1.3280 -1.2623 H 0 0 0 0 0 0 4.0363 0.3309 -1.4739 H 0 0 0 0 0 0 -4.0349 2.6796 -0.8553 H 0 0 0 0 0 0 -3.4384 3.7961 0.3703 H 0 0 0 0 0 0 -2.6154 5.3547 -1.4676 H 0 0 0 0 0 0 -4.8904 3.8200 -2.8380 H 0 0 0 0 0 0 -4.1757 5.4526 -3.3303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 3 0 0 0 16 38 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 20 39 1 0 0 0 20 40 1 0 0 0 21 22 3 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 2 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC01817178 > 4_S_12_3_17_5 > 29.043 > 6.38298e-05 > 1 > 4_S_12_3_17_5 > 4_S_12_3_17_5 > ZINC01817178-899 $$$$ ZINC01820117 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.1053 3.9556 -2.5081 C 0 0 0 0 0 0 -4.2641 3.9712 -1.2399 C 0 0 0 0 0 0 -2.9077 4.0226 -1.1381 C 0 0 0 0 0 0 -2.2038 4.0341 0.2344 C 0 0 1 0 0 0 -1.1240 2.9737 0.3970 C 0 0 0 0 0 0 -1.2565 1.5756 0.3070 C 0 0 0 0 0 0 -0.1023 0.7851 0.5083 C 0 0 0 0 0 0 1.1478 1.3889 0.7929 C 0 0 0 0 0 0 1.2668 2.7942 0.8806 C 0 0 0 0 0 0 0.1055 3.5566 0.6762 C 0 0 0 0 0 0 -0.0462 4.9409 0.7063 N 0 0 0 0 0 0 -1.3142 5.2812 0.4549 C 0 0 0 0 0 0 -1.7385 6.4319 0.4101 O 0 0 0 0 0 0 -3.2307 3.9099 1.3519 C 0 0 0 0 0 0 -4.5600 3.8660 1.1256 C 0 0 0 0 0 0 -5.0828 3.8826 -0.1394 O 0 0 0 0 0 0 -5.5470 3.7848 2.0897 N 0 0 0 0 0 0 -2.7108 3.9095 2.6832 C 0 0 0 0 0 0 -2.3247 3.9097 3.7757 N 0 0 0 0 0 0 -2.0312 4.2221 -2.3363 C 0 0 0 0 0 0 -0.9033 3.7415 -2.4533 O 0 0 0 0 0 0 -2.5851 5.0054 -3.2778 O 0 0 0 0 0 0 -1.8529 5.3185 -4.4478 C 0 0 0 0 0 0 -2.6879 6.1739 -5.3750 C 0 0 0 0 0 0 -2.3614 7.4180 -5.7574 C 0 0 0 0 0 0 -4.6733 3.2962 -3.2613 H 0 0 0 0 0 0 -6.1133 3.5983 -2.2957 H 0 0 0 0 0 0 -5.1887 4.9603 -2.9236 H 0 0 0 0 0 0 -2.2108 1.1181 0.0885 H 0 0 0 0 0 0 -0.1734 -0.2913 0.4434 H 0 0 0 0 0 0 2.0195 0.7686 0.9431 H 0 0 0 0 0 0 2.2179 3.2588 1.0960 H 0 0 0 0 0 0 0.7056 5.5891 0.8791 H 0 0 0 0 0 0 -6.5237 3.8274 1.8317 H 0 0 0 0 0 0 -5.3581 3.8476 3.0823 H 0 0 0 0 0 0 -0.9360 5.8466 -4.1810 H 0 0 0 0 0 0 -1.5685 4.4029 -4.9685 H 0 0 0 0 0 0 -3.6035 5.7284 -5.7361 H 0 0 0 0 0 0 -2.9997 7.9818 -6.4222 H 0 0 0 0 0 0 -1.4541 7.8925 -5.4115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 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 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01820117 > 4_S_12_3_14_5 > 16.446 > 8.12845e-05 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC01820117-900 $$$$ ZINC01820118 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.1073 2.8877 -0.9663 C 0 0 0 0 0 0 2.1834 1.7351 -0.6018 C 0 0 0 0 0 0 2.4852 0.4089 -0.5666 C 0 0 0 0 0 0 1.4110 -0.6470 -0.2066 C 0 0 2 0 0 0 1.7895 -1.5769 0.9388 C 0 0 0 0 0 0 2.1381 -1.2363 2.2588 C 0 0 0 0 0 0 2.4569 -2.2843 3.1521 C 0 0 0 0 0 0 2.4243 -3.6351 2.7247 C 0 0 0 0 0 0 2.0724 -3.9631 1.3962 C 0 0 0 0 0 0 1.7593 -2.9043 0.5289 C 0 0 0 0 0 0 1.3999 -2.9551 -0.8162 N 0 0 0 0 0 0 1.2036 -1.7238 -1.2992 C 0 0 0 0 0 0 0.8872 -1.4644 -2.4558 O 0 0 0 0 0 0 0.0884 0.0382 0.1145 C 0 0 0 0 0 0 -0.0828 1.3742 0.0490 C 0 0 0 0 0 0 0.9403 2.2221 -0.2759 O 0 0 0 0 0 0 -1.2570 2.0578 0.3024 N 0 0 0 0 0 0 -1.0038 -0.8263 0.4357 C 0 0 0 0 0 0 -1.9088 -1.4996 0.7007 N 0 0 0 0 0 0 3.8261 -0.0637 -1.0525 C 0 0 0 0 0 0 4.5305 0.5423 -1.8619 O 0 0 0 0 0 0 4.1875 -1.2492 -0.5414 O 0 0 0 0 0 0 5.3899 -1.8678 -0.9547 C 0 0 0 0 0 0 5.4925 -3.2476 -0.3427 C 0 0 0 0 0 0 5.5587 -4.3871 -1.0480 C 0 0 0 0 0 0 3.3067 2.8924 -2.0384 H 0 0 0 0 0 0 2.6541 3.8448 -0.7071 H 0 0 0 0 0 0 4.0560 2.8143 -0.4341 H 0 0 0 0 0 0 2.1635 -0.2051 2.5810 H 0 0 0 0 0 0 2.7278 -2.0529 4.1725 H 0 0 0 0 0 0 2.6705 -4.4228 3.4220 H 0 0 0 0 0 0 2.0488 -4.9910 1.0647 H 0 0 0 0 0 0 1.3163 -3.8064 -1.3488 H 0 0 0 0 0 0 -2.1430 1.5956 0.4640 H 0 0 0 0 0 0 -1.3117 3.0565 0.1529 H 0 0 0 0 0 0 5.4180 -1.9453 -2.0430 H 0 0 0 0 0 0 6.2450 -1.2674 -0.6414 H 0 0 0 0 0 0 5.5065 -3.2863 0.7373 H 0 0 0 0 0 0 5.5433 -4.3806 -2.1286 H 0 0 0 0 0 0 5.6287 -5.3446 -0.5526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 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 34 1 0 0 0 17 35 1 0 0 0 18 19 3 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01820118 > 4_R_12_3_14_5 > 17.1632 > 5.22681e-05 > 1 > 4_R_12_3_14_5 > 4_R_12_3_14_5 > ZINC01820118-901 $$$$ ZINC01829243 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.4743 -2.8336 2.9390 C 0 0 0 0 0 0 10.3101 -1.4373 3.1381 O 0 0 0 0 0 0 9.0983 -0.8711 2.8095 C 0 0 0 0 0 0 8.9688 0.5171 3.0045 C 0 0 0 0 0 0 7.7678 1.1841 2.6971 C 0 0 0 0 0 0 6.6661 0.4649 2.1772 C 0 0 0 0 0 0 6.7886 -0.9277 1.9911 C 0 0 0 0 0 0 7.9916 -1.5920 2.2992 C 0 0 0 0 0 0 5.4128 1.0541 1.8570 N 0 0 0 0 0 0 5.0935 2.3450 1.6482 C 0 0 0 0 0 0 5.8983 3.2708 1.7117 O 0 0 0 0 0 0 3.6263 2.6535 1.3137 C 0 0 1 0 0 0 3.1980 3.0793 2.2228 H 0 0 0 0 0 0 3.5060 3.6814 0.1857 C 0 0 0 0 0 0 2.0698 4.1764 0.0804 C 0 0 0 0 0 0 1.8553 5.3748 -0.0640 O 0 0 0 0 0 0 1.0484 3.3099 0.1339 N 0 0 0 0 0 0 1.0804 1.9221 0.2375 C 0 0 0 0 0 0 -0.0025 1.3164 -0.1200 N 0 0 0 0 0 0 -0.0098 -0.0737 -0.0201 C 0 0 0 0 0 0 0.4131 -0.8681 -1.1080 C 0 0 0 0 0 0 0.3984 -2.2729 -1.0089 C 0 0 0 0 0 0 -0.0489 -2.8916 0.1744 C 0 0 0 0 0 0 -0.4876 -2.1042 1.2563 C 0 0 0 0 0 0 -0.4731 -0.6993 1.1577 C 0 0 0 0 0 0 2.6370 1.1901 0.8942 S 0 0 0 0 0 0 9.7737 -3.4079 3.5465 H 0 0 0 0 0 0 10.3505 -3.1039 1.8895 H 0 0 0 0 0 0 11.4821 -3.1230 3.2367 H 0 0 0 0 0 0 9.8034 1.0786 3.3980 H 0 0 0 0 0 0 7.7189 2.2472 2.8772 H 0 0 0 0 0 0 5.9613 -1.5037 1.6032 H 0 0 0 0 0 0 8.0396 -2.6573 2.1352 H 0 0 0 0 0 0 4.6515 0.4088 1.7088 H 0 0 0 0 0 0 4.1485 4.5444 0.3706 H 0 0 0 0 0 0 3.8175 3.2585 -0.7698 H 0 0 0 0 0 0 0.1436 3.7275 -0.0178 H 0 0 0 0 0 0 0.7496 -0.4015 -2.0227 H 0 0 0 0 0 0 0.7247 -2.8755 -1.8439 H 0 0 0 0 0 0 -0.0644 -3.9695 0.2486 H 0 0 0 0 0 0 -0.8414 -2.5774 2.1606 H 0 0 0 0 0 0 -0.8195 -0.1028 1.9893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 42 1 0 0 0 M END > ZINC01829243 > 12_R_26_10_14_13 > -28.2649 > 7.1527e-05 > 1 > 12_R_26_10_14_13 > 12_R_26_10_14_13 > ZINC01829243-902 $$$$ ZINC01841772 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.4730 -0.8300 -6.8141 C 0 0 0 0 0 0 4.1613 0.4435 -6.2880 C 0 0 1 0 0 0 3.6347 1.2746 -6.7598 H 0 0 0 0 0 0 3.9835 0.6583 -4.7891 C 0 0 0 0 0 0 3.6199 1.9364 -4.3091 C 0 0 0 0 0 0 3.4865 2.1663 -2.9253 C 0 0 0 0 0 0 3.7273 1.1169 -2.0178 C 0 0 0 0 0 0 4.0869 -0.1621 -2.4833 C 0 0 0 0 0 0 4.2154 -0.3894 -3.8676 C 0 0 0 0 0 0 3.5363 1.3997 -0.2605 S 0 0 0 0 0 0 3.6896 2.8425 -0.0117 O 0 0 0 0 0 0 4.3828 0.4285 0.4516 O 0 0 0 0 0 0 1.8241 0.9644 0.0314 C 0 0 0 0 0 0 1.4863 -0.3665 0.3486 C 0 0 0 0 0 0 0.1349 -0.7147 0.5470 C 0 0 0 0 0 0 -0.8704 0.2662 0.4234 C 0 0 0 0 0 0 -0.5285 1.5960 0.1026 C 0 0 0 0 0 0 0.8221 1.9472 -0.0965 C 0 0 0 0 0 0 5.5656 0.5956 -6.6966 N 0 0 2 0 0 0 6.3355 -0.5474 -6.4550 N 0 0 0 0 0 0 7.3020 -0.6918 -5.4765 C 0 0 0 0 0 0 7.9449 -1.7163 -5.2709 O 0 0 0 0 0 0 7.4211 0.4451 -4.7711 O 0 0 0 0 0 0 8.3115 0.4813 -3.6699 C 0 0 0 0 0 0 2.4088 -0.8167 -6.5771 H 0 0 0 0 0 0 3.5643 -0.9004 -7.8982 H 0 0 0 0 0 0 3.8905 -1.7417 -6.3876 H 0 0 0 0 0 0 3.4512 2.7504 -4.9996 H 0 0 0 0 0 0 3.2146 3.1440 -2.5538 H 0 0 0 0 0 0 4.2756 -0.9573 -1.7762 H 0 0 0 0 0 0 4.5152 -1.3676 -4.2136 H 0 0 0 0 0 0 2.2658 -1.1090 0.4444 H 0 0 0 0 0 0 -0.1297 -1.7324 0.7966 H 0 0 0 0 0 0 -1.9063 -0.0014 0.5786 H 0 0 0 0 0 0 -1.3009 2.3465 0.0121 H 0 0 0 0 0 0 1.0965 2.9639 -0.3391 H 0 0 0 0 0 0 5.9876 1.3495 -6.1537 H 0 0 0 0 0 0 6.1878 -1.3565 -7.0391 H 0 0 0 0 0 0 8.2888 1.4667 -3.2050 H 0 0 0 0 0 0 8.0276 -0.2570 -2.9188 H 0 0 0 0 0 0 9.3339 0.2767 -3.9901 H 0 0 0 0 0 0 1 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 19 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01841772 > 2_S_19_4_1_3 > 4.50409 > 0.000117371 > 1 > 2_S_19_4_1_3 > 19_R_20_2_37 > 2_S_19_4_1_3 > 19_R_20_2_37 > ZINC01841772-903 $$$$ ZINC01849267 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.1774 5.3961 0.0392 C 0 0 0 0 0 0 -0.0941 3.8788 0.0567 C 0 0 0 0 0 0 -1.2858 3.1249 0.0977 C 0 0 0 0 0 0 -1.2404 1.7182 0.1068 C 0 0 0 0 0 0 -0.0017 1.0526 0.0705 C 0 0 0 0 0 0 1.1933 1.7938 0.0292 C 0 0 0 0 0 0 1.1558 3.2071 0.0246 C 0 0 0 0 0 0 2.3859 3.9328 0.0162 N 0 0 0 0 0 0 3.0851 4.2108 1.2196 C 0 0 0 0 0 0 4.2293 4.8250 1.2996 N 0 0 0 0 0 0 4.8282 5.2630 0.1147 C 0 0 0 0 0 0 6.0631 5.9385 0.1773 C 0 0 0 0 0 0 6.6846 6.3928 -1.0014 C 0 0 0 0 0 0 6.0737 6.1735 -2.2511 C 0 0 0 0 0 0 4.8402 5.4998 -2.3219 C 0 0 0 0 0 0 4.2175 5.0444 -1.1405 C 0 0 0 0 0 0 2.9029 4.3199 -1.1819 C 0 0 0 0 0 0 2.3519 4.1144 -2.2674 O 0 0 0 0 0 0 6.6647 6.6053 -3.3716 N 0 0 0 0 0 0 2.3741 3.7218 2.4822 C 0 0 0 0 0 0 2.9526 4.2483 3.6689 O 0 0 0 0 0 0 2.4721 3.8556 4.8480 C 0 0 0 0 0 0 1.5490 3.0617 5.0164 O 0 0 0 0 0 0 3.1935 4.5019 6.0189 C 0 0 0 0 0 0 0.2183 5.7853 -0.8996 H 0 0 0 0 0 0 -1.2084 5.7387 0.1315 H 0 0 0 0 0 0 0.3911 5.8284 0.8625 H 0 0 0 0 0 0 -2.2457 3.6208 0.1187 H 0 0 0 0 0 0 -2.1585 1.1490 0.1358 H 0 0 0 0 0 0 0.0307 -0.0274 0.0711 H 0 0 0 0 0 0 2.1378 1.2692 -0.0037 H 0 0 0 0 0 0 6.5388 6.1122 1.1317 H 0 0 0 0 0 0 7.6304 6.9097 -0.9336 H 0 0 0 0 0 0 4.3637 5.3274 -3.2769 H 0 0 0 0 0 0 6.2747 6.4080 -4.2822 H 0 0 0 0 0 0 7.5776 7.0359 -3.3581 H 0 0 0 0 0 0 1.3229 4.0111 2.4550 H 0 0 0 0 0 0 2.4167 2.6320 2.5122 H 0 0 0 0 0 0 3.0701 5.5840 5.9867 H 0 0 0 0 0 0 2.7900 4.1332 6.9618 H 0 0 0 0 0 0 4.2574 4.2695 5.9808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01849267 > 0.0228481 > 0.000173381 > 1 > ZINC01849267-904 $$$$ ZINC01864135 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 3.6230 6.4330 -0.2560 C 0 0 0 0 0 0 2.4412 5.5871 0.2332 C 0 0 0 0 0 0 2.5993 4.0993 -0.0984 C 0 0 0 0 0 0 1.4603 3.4095 0.3941 O 0 0 0 0 0 0 1.3799 2.0490 0.1923 C 0 0 0 0 0 0 0.2182 1.4040 0.6592 C 0 0 0 0 0 0 0.0483 0.0154 0.4967 C 0 0 0 0 0 0 1.0487 -0.7594 -0.1265 C 0 0 0 0 0 0 2.2098 -0.1151 -0.6127 C 0 0 0 0 0 0 2.3770 1.2752 -0.4517 C 0 0 0 0 0 0 0.8466 -2.2378 -0.3004 C 0 0 0 0 0 0 -0.2745 -2.7036 -0.4935 O 0 0 0 0 0 0 1.9556 -2.9787 -0.1533 N 0 0 0 0 0 0 1.9983 -4.3293 -0.2738 N 0 0 0 0 0 0 3.1250 -4.9096 -0.0484 C 0 0 0 0 0 0 3.4717 -6.3372 -0.1063 C 0 0 0 0 0 0 4.7232 -6.8068 0.1717 C 0 0 0 0 0 0 5.0006 -8.1590 0.1063 N 0 0 0 0 0 0 5.9144 -8.5398 0.3066 H 0 0 0 0 0 0 4.0297 -9.0898 -0.2402 C 0 0 0 0 0 0 4.2892 -10.2844 -0.2936 O 0 0 0 0 0 0 2.7635 -8.6007 -0.5203 N 0 0 0 0 0 0 2.0516 -9.2681 -0.7731 H 0 0 0 0 0 0 2.3765 -7.2607 -0.4856 C 0 0 0 0 0 0 1.2072 -7.0060 -0.7683 O 0 0 0 0 0 0 5.9218 -5.9565 0.5718 C 0 0 0 0 0 0 3.7367 6.3634 -1.3382 H 0 0 0 0 0 0 3.4782 7.4841 -0.0047 H 0 0 0 0 0 0 4.5575 6.1079 0.2022 H 0 0 0 0 0 0 1.5184 5.9597 -0.2132 H 0 0 0 0 0 0 2.3302 5.7066 1.3116 H 0 0 0 0 0 0 3.5066 3.7108 0.3670 H 0 0 0 0 0 0 2.6829 3.9678 -1.1785 H 0 0 0 0 0 0 -0.5544 1.9839 1.1428 H 0 0 0 0 0 0 -0.8556 -0.4596 0.8530 H 0 0 0 0 0 0 2.9744 -0.6760 -1.1296 H 0 0 0 0 0 0 3.2772 1.7272 -0.8387 H 0 0 0 0 0 0 2.8179 -2.5127 0.0756 H 0 0 0 0 0 0 3.9807 -4.2965 0.2325 H 0 0 0 0 0 0 5.7132 -5.4105 1.4928 H 0 0 0 0 0 0 6.8137 -6.5603 0.7439 H 0 0 0 0 0 0 6.1595 -5.2368 -0.2126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01864135 > 5.47825 > 6.91703e-05 > 1 > ZINC01864135-905 $$$$ ZINC01875861 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 8.2878 7.7502 1.2902 C 0 0 0 0 0 0 8.7337 6.6489 0.3113 C 0 0 0 0 0 0 7.7952 5.4563 0.2290 C 0 0 0 0 0 0 6.4305 5.7624 0.3130 N 0 0 0 0 0 0 6.1763 6.7265 0.4291 H 0 0 0 0 0 0 5.3739 4.8585 0.2684 C 0 0 0 0 0 0 4.1225 5.1925 0.3581 N 0 0 0 0 0 0 3.1176 4.2293 0.3211 C 0 0 0 0 0 0 2.5076 3.8899 -0.9197 C 0 0 0 0 0 0 1.4851 2.9129 -0.9888 C 0 0 0 0 0 0 1.1014 2.3112 0.2196 C 0 0 0 0 0 0 1.6757 2.6489 1.4211 C 0 0 0 0 0 0 2.6889 3.6134 1.5246 C 0 0 0 0 0 0 1.0280 1.8224 2.4674 C 0 0 0 0 0 0 1.2735 1.8401 3.6702 O 0 0 0 0 0 0 0.1264 1.0604 1.8236 N 0 0 0 0 0 0 0.0853 1.2662 0.4956 C 0 0 0 0 0 0 -0.6357 0.7115 -0.3289 O 0 0 0 0 0 0 5.9323 3.4959 0.1056 C 0 0 0 0 0 0 7.2793 3.2417 0.0245 C 0 0 0 0 0 0 8.2680 4.2500 0.0880 N 0 0 0 0 0 0 7.4355 1.8304 -0.1301 C 0 0 0 0 0 0 8.4922 0.9034 -0.2695 C 0 0 0 0 0 0 8.2260 -0.4779 -0.4060 C 0 0 0 0 0 0 6.8976 -0.9570 -0.4061 C 0 0 0 0 0 0 5.8238 -0.0545 -0.2688 C 0 0 0 0 0 0 6.1072 1.3144 -0.1334 C 0 0 0 0 0 0 5.1923 2.3464 0.0114 O 0 0 0 0 0 0 7.3737 8.2480 0.9670 H 0 0 0 0 0 0 8.1254 7.3482 2.2916 H 0 0 0 0 0 0 9.0576 8.5183 1.3709 H 0 0 0 0 0 0 9.7208 6.2911 0.6098 H 0 0 0 0 0 0 8.8563 7.0661 -0.6888 H 0 0 0 0 0 0 2.8349 4.3761 -1.8273 H 0 0 0 0 0 0 1.0201 2.6380 -1.9247 H 0 0 0 0 0 0 3.1258 3.8591 2.4820 H 0 0 0 0 0 0 -0.4626 0.3981 2.2926 H 0 0 0 0 0 0 9.5066 1.2732 -0.2695 H 0 0 0 0 0 0 9.0472 -1.1740 -0.5117 H 0 0 0 0 0 0 6.7050 -2.0160 -0.5122 H 0 0 0 0 0 0 4.8002 -0.3959 -0.2676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 21 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 19 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 M END > ZINC01875861 > 11.6172 > 6.71526e-05 > 1 > ZINC01875861-906 $$$$ ZINC01893624 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.4156 -0.6292 0.6752 C 0 0 0 0 0 0 -0.8170 0.3858 1.7322 C 0 0 0 0 0 0 0.2018 1.0511 2.4447 C 0 0 0 0 0 0 -0.1214 2.0059 3.4231 C 0 0 0 0 0 0 -1.4670 2.3070 3.6906 C 0 0 0 0 0 0 -2.5021 1.6482 2.9916 C 0 0 0 0 0 0 -2.1794 0.6736 2.0102 C 0 0 0 0 0 0 -3.2905 -0.0562 1.2597 C 0 0 0 0 0 0 -3.7919 1.9674 3.2227 N 0 0 0 0 0 0 -4.5161 2.2785 4.3628 C 0 0 0 0 0 0 -4.0589 2.4087 5.5527 N 0 0 0 0 0 0 -5.0951 2.7227 6.4174 C 0 0 0 0 0 0 -4.9164 2.9108 7.6201 O 0 0 0 0 0 0 -6.4145 2.8075 5.7770 C 0 0 0 0 0 0 -7.5345 3.1339 6.4592 C 0 0 0 0 0 0 -8.9182 3.2121 5.9588 C 0 0 0 0 0 0 -9.4223 2.3409 4.9641 C 0 0 0 0 0 0 -10.7485 2.4639 4.5018 C 0 0 0 0 0 0 -11.5812 3.4667 5.0322 C 0 0 0 0 0 0 -11.0874 4.3341 6.0179 C 0 0 0 0 0 0 -9.7657 4.2127 6.4826 C 0 0 0 0 0 0 -11.9319 5.2845 6.4964 O 0 0 0 0 0 0 -12.8729 3.6244 4.6153 O 0 0 0 0 0 0 -6.2468 2.4928 4.0527 S 0 0 0 0 0 0 -0.6688 -1.6383 1.0012 H 0 0 0 0 0 0 0.6575 -0.6008 0.4839 H 0 0 0 0 0 0 -0.9223 -0.4265 -0.2685 H 0 0 0 0 0 0 1.2414 0.8338 2.2454 H 0 0 0 0 0 0 0.6620 2.5132 3.9667 H 0 0 0 0 0 0 -1.6975 3.0527 4.4380 H 0 0 0 0 0 0 -2.9756 -1.0393 0.9131 H 0 0 0 0 0 0 -4.1580 -0.2300 1.8963 H 0 0 0 0 0 0 -3.6033 0.5253 0.3925 H 0 0 0 0 0 0 -4.3337 1.8076 2.3901 H 0 0 0 0 0 0 -7.4383 3.3162 7.5212 H 0 0 0 0 0 0 -8.8034 1.5532 4.5626 H 0 0 0 0 0 0 -11.1128 1.7831 3.7472 H 0 0 0 0 0 0 -9.4057 4.8954 7.2385 H 0 0 0 0 0 0 -12.7486 5.1546 6.0279 H 0 0 0 0 0 0 -13.1304 2.9955 3.9587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC01893624 > -14.6046 > 9.0903e-05 > 1 > ZINC01893624-907 $$$$ ZINC01901294 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.0719 0.2095 -0.3665 C 0 0 0 0 0 0 0.7229 -0.3169 -0.3026 N 0 0 0 0 0 0 -0.0516 -0.5273 0.7729 C 0 0 0 0 0 0 -1.2566 -1.0260 0.5061 N 0 0 0 0 0 0 -1.2804 -1.1569 -0.8673 N 0 0 0 0 0 0 -0.0888 -0.7258 -1.2966 C 0 0 0 0 0 0 0.4227 -0.6716 -2.9849 S 0 0 0 0 0 0 -1.0378 -1.4453 -3.7608 C 0 0 0 0 0 0 -0.9687 -1.6101 -5.2660 C 0 0 0 0 0 0 0.1531 -1.0862 -5.8772 N 0 0 0 0 0 0 0.8642 -0.6455 -5.3151 H 0 0 0 0 0 0 0.3416 -1.1779 -7.2403 C 0 0 0 0 0 0 1.4329 -0.6498 -7.6933 N 0 0 0 0 0 0 1.7033 -0.7755 -9.0586 C 0 0 0 0 0 0 1.4588 0.3208 -9.9127 C 0 0 0 0 0 0 1.7323 0.2264 -11.2891 C 0 0 0 0 0 0 2.2621 -0.9646 -11.8166 C 0 0 0 0 0 0 2.5224 -2.0580 -10.9683 C 0 0 0 0 0 0 2.2500 -1.9754 -9.5792 C 0 0 0 0 0 0 2.5003 -3.0022 -8.6905 O 0 0 0 0 0 0 2.8507 -4.2729 -9.2147 C 0 0 0 0 0 0 -0.6732 -1.8227 -7.9818 N 0 0 0 0 0 0 -1.6934 -2.2836 -7.3216 C 0 0 0 0 0 0 -1.9061 -2.2075 -5.9363 N 0 0 0 0 0 0 -2.6633 -2.9058 -8.0493 N 0 0 0 0 0 0 2.7317 -0.5277 -0.8250 H 0 0 0 0 0 0 2.0820 1.1200 -0.9665 H 0 0 0 0 0 0 2.4360 0.4390 0.6352 H 0 0 0 0 0 0 0.2711 -0.3107 1.7811 H 0 0 0 0 0 0 -1.1924 -2.4288 -3.3145 H 0 0 0 0 0 0 -1.9212 -0.8521 -3.5203 H 0 0 0 0 0 0 1.0510 1.2365 -9.5108 H 0 0 0 0 0 0 1.5353 1.0675 -11.9375 H 0 0 0 0 0 0 2.4742 -1.0392 -12.8730 H 0 0 0 0 0 0 2.9391 -2.9501 -11.4079 H 0 0 0 0 0 0 2.0975 -4.6375 -9.9146 H 0 0 0 0 0 0 3.8228 -4.2449 -9.7083 H 0 0 0 0 0 0 2.9166 -4.9915 -8.3980 H 0 0 0 0 0 0 -2.5970 -3.0106 -9.0473 H 0 0 0 0 0 0 -3.4884 -3.2955 -7.6273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01901294 > -89.7568 > 0.000210933 > 1 > ZINC01901294-908 $$$$ ZINC01902225 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 6.3642 -9.5341 2.0473 C 0 0 0 0 0 0 5.0560 -9.6762 1.5162 O 0 0 0 0 0 0 4.3827 -8.5434 1.1071 C 0 0 0 0 0 0 4.9276 -7.2376 1.1835 C 0 0 0 0 0 0 4.1850 -6.1239 0.7497 C 0 0 0 0 0 0 2.8798 -6.2949 0.2394 C 0 0 0 0 0 0 2.3432 -7.5953 0.1469 C 0 0 0 0 0 0 3.0822 -8.7235 0.5819 C 0 0 0 0 0 0 2.6038 -10.0163 0.5236 O 0 0 0 0 0 0 1.3045 -10.2338 -0.0054 C 0 0 0 0 0 0 2.0730 -5.1260 -0.2452 C 0 0 0 0 0 0 1.3151 -5.2378 -1.2083 O 0 0 0 0 0 0 2.2233 -3.9941 0.4614 N 0 0 0 0 0 0 1.4610 -2.8361 0.2839 C 0 0 0 0 0 0 2.1012 -1.6790 -0.0165 C 0 0 0 0 0 0 1.6730 -0.3179 -0.1558 C 0 0 0 0 0 0 2.0672 0.5611 -1.1313 C 0 0 0 0 0 0 1.4634 1.8462 -0.9983 C 0 0 0 0 0 0 0.6238 1.9296 0.0817 C 0 0 0 0 0 0 0.5603 0.4311 0.9667 S 0 0 0 0 0 0 0.0121 -2.9634 0.4669 C 0 0 0 0 0 0 -0.5128 -3.7004 1.3021 O 0 0 0 0 0 0 -0.7129 -2.2395 -0.3966 N 0 0 0 0 0 0 -2.1062 -2.2842 -0.3733 N 0 0 0 0 0 0 6.7477 -10.5166 2.3220 H 0 0 0 0 0 0 7.0484 -9.1073 1.3129 H 0 0 0 0 0 0 6.3647 -8.9173 2.9469 H 0 0 0 0 0 0 5.9207 -7.0649 1.5677 H 0 0 0 0 0 0 4.6357 -5.1437 0.8015 H 0 0 0 0 0 0 1.3497 -7.7009 -0.2630 H 0 0 0 0 0 0 1.0822 -11.3005 0.0169 H 0 0 0 0 0 0 0.5423 -9.7264 0.5874 H 0 0 0 0 0 0 1.2360 -9.9049 -1.0432 H 0 0 0 0 0 0 2.8466 -4.0163 1.2503 H 0 0 0 0 0 0 3.1709 -1.7672 -0.1426 H 0 0 0 0 0 0 2.7562 0.3306 -1.9315 H 0 0 0 0 0 0 1.6642 2.6522 -1.6899 H 0 0 0 0 0 0 0.0408 2.7762 0.4169 H 0 0 0 0 0 0 -0.2482 -1.6382 -1.0624 H 0 0 0 0 0 0 -2.4199 -3.0029 -1.0233 H 0 0 0 0 0 0 -2.3844 -2.5914 0.5596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC01902225 > 8.96489 > 7.83714e-05 > 1 > ZINC01902225-909 $$$$ ZINC01921207 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.1817 5.6106 2.0479 C 0 0 0 0 0 0 3.9064 5.7461 0.6733 C 0 0 0 0 0 0 2.9235 4.9396 0.0673 C 0 0 0 0 0 0 2.2110 3.9932 0.8357 C 0 0 0 0 0 0 2.4976 3.8530 2.2125 C 0 0 0 0 0 0 3.4789 4.6628 2.8164 C 0 0 0 0 0 0 1.1849 3.2073 0.2331 N 0 0 0 0 0 0 -0.1573 3.4193 0.5804 C 0 0 0 0 0 0 -1.1420 2.6209 0.0719 C 0 0 0 0 0 0 -0.8391 1.5390 -0.8571 C 0 0 0 0 0 0 -1.6590 0.7739 -1.3568 O 0 0 0 0 0 0 0.5034 1.4011 -1.1734 N 0 0 0 0 0 0 0.7542 0.6679 -1.8170 H 0 0 0 0 0 0 1.5289 2.1839 -0.6743 C 0 0 0 0 0 0 2.6850 1.9649 -1.0275 O 0 0 0 0 0 0 -0.4240 4.4857 1.4643 N 0 0 0 0 0 0 -1.5625 5.1433 1.7446 C 0 0 0 0 0 0 -2.6547 4.9081 1.2371 O 0 0 0 0 0 0 -1.4456 6.2892 2.7546 C 0 0 0 0 0 0 0.2216 6.5013 3.4641 S 0 0 0 0 0 0 -0.0245 7.9986 4.4588 C 0 0 0 0 0 0 1.2577 8.3709 5.1286 C 0 0 0 0 0 0 2.5710 8.3411 4.7445 C 0 0 0 0 0 0 3.3242 8.8371 5.8444 C 0 0 0 0 0 0 2.4145 9.1356 6.8185 C 0 0 0 0 0 0 1.1504 8.8584 6.3967 O 0 0 0 0 0 0 4.9360 6.2298 2.5121 H 0 0 0 0 0 0 4.4503 6.4680 0.0816 H 0 0 0 0 0 0 2.7169 5.0493 -0.9878 H 0 0 0 0 0 0 1.9653 3.1271 2.8104 H 0 0 0 0 0 0 3.6919 4.5575 3.8706 H 0 0 0 0 0 0 -2.1822 2.7364 0.3298 H 0 0 0 0 0 0 0.3896 4.8698 1.9301 H 0 0 0 0 0 0 -1.7411 7.2128 2.2561 H 0 0 0 0 0 0 -2.1592 6.1183 3.5611 H 0 0 0 0 0 0 -0.3610 8.8146 3.8190 H 0 0 0 0 0 0 -0.8033 7.8187 5.2007 H 0 0 0 0 0 0 2.9391 7.9977 3.7881 H 0 0 0 0 0 0 4.3954 8.9595 5.9151 H 0 0 0 0 0 0 2.4901 9.5327 7.8209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 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 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC01921207 > -7.65046 > 6.99804e-05 > 1 > ZINC01921207-910 $$$$ ZINC01921257 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2328 4.9810 2.2109 C 0 0 0 0 0 0 0.2743 3.9675 1.6210 C 0 0 0 0 0 0 -0.4789 3.1331 2.4714 C 0 0 0 0 0 0 -1.3789 2.1971 1.9279 C 0 0 0 0 0 0 -1.5335 2.0916 0.5278 C 0 0 0 0 0 0 -0.7652 2.9152 -0.3230 C 0 0 0 0 0 0 0.1353 3.8502 0.2227 C 0 0 0 0 0 0 -2.4971 1.1955 -0.0211 N 0 0 0 0 0 0 -3.8655 1.4488 0.1541 C 0 0 0 0 0 0 -4.8007 0.5747 -0.3226 C 0 0 0 0 0 0 -4.4135 -0.6485 -1.0152 C 0 0 0 0 0 0 -5.1851 -1.4887 -1.4692 O 0 0 0 0 0 0 -3.0467 -0.8335 -1.1530 N 0 0 0 0 0 0 -2.7378 -1.6662 -1.6282 H 0 0 0 0 0 0 -2.0704 0.0320 -0.6932 C 0 0 0 0 0 0 -0.8861 -0.2351 -0.8811 O 0 0 0 0 0 0 -4.2045 2.6588 0.7952 N 0 0 0 0 0 0 -5.3675 3.1212 1.2853 C 0 0 0 0 0 0 -6.4365 2.5200 1.2546 O 0 0 0 0 0 0 -5.3111 4.5042 1.9428 C 0 0 0 0 0 0 -3.6284 5.1936 2.0933 S 0 0 0 0 0 0 -3.9703 6.7625 2.9382 C 0 0 0 0 0 0 -2.6873 7.4784 3.2133 C 0 0 0 0 0 0 -1.4677 7.5181 2.5928 C 0 0 0 0 0 0 -0.6547 8.4019 3.3550 C 0 0 0 0 0 0 -1.4390 8.8397 4.3839 C 0 0 0 0 0 0 -2.6806 8.2868 4.3103 O 0 0 0 0 0 0 2.1932 4.5113 2.4243 H 0 0 0 0 0 0 1.4000 5.8101 1.5229 H 0 0 0 0 0 0 0.8360 5.3923 3.1399 H 0 0 0 0 0 0 -0.3747 3.2128 3.5440 H 0 0 0 0 0 0 -1.9579 1.5686 2.5892 H 0 0 0 0 0 0 -0.8702 2.8369 -1.3955 H 0 0 0 0 0 0 0.7159 4.4775 -0.4381 H 0 0 0 0 0 0 -5.8615 0.7390 -0.2308 H 0 0 0 0 0 0 -3.4225 3.2800 0.9680 H 0 0 0 0 0 0 -5.9299 5.1895 1.3631 H 0 0 0 0 0 0 -5.7562 4.4318 2.9356 H 0 0 0 0 0 0 -4.6191 7.3810 2.3177 H 0 0 0 0 0 0 -4.4980 6.5644 3.8716 H 0 0 0 0 0 0 -1.1970 6.9695 1.7016 H 0 0 0 0 0 0 0.3730 8.6819 3.1742 H 0 0 0 0 0 0 -1.2813 9.5116 5.2156 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 15 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 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC01921257 > -10.4293 > 0.00011148 > 1 > ZINC01921257-911 $$$$ ZINC01921444 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -5.2558 -2.4539 -2.5590 C 0 0 0 0 0 0 -4.9837 -2.5428 -1.0518 C 0 0 0 0 0 0 -5.2104 -3.9645 -0.5267 C 0 0 0 0 0 0 -3.2924 -2.0124 -0.6681 S 0 0 0 0 0 0 -3.4598 -0.1956 -0.7669 C 0 0 0 0 0 0 -2.1756 0.5847 -0.4723 C 0 0 0 0 0 0 -2.2019 1.8124 -0.5001 O 0 0 0 0 0 0 -1.0761 -0.1440 -0.2221 N 0 0 0 0 0 0 0.2320 0.2753 0.0844 C 0 0 0 0 0 0 0.4662 1.4361 0.7629 C 0 0 0 0 0 0 1.8203 1.8643 1.0890 C 0 0 0 0 0 0 2.1213 2.8889 1.6952 O 0 0 0 0 0 0 2.8207 1.0057 0.6601 N 0 0 0 0 0 0 3.7718 1.2635 0.8673 H 0 0 0 0 0 0 2.6206 -0.1825 -0.0207 C 0 0 0 0 0 0 3.5915 -0.8629 -0.3450 O 0 0 0 0 0 0 1.2919 -0.5523 -0.3130 N 0 0 0 0 0 0 1.0327 -1.7897 -0.9787 C 0 0 0 0 0 0 1.4365 -1.9497 -2.3229 C 0 0 0 0 0 0 1.1763 -3.1512 -3.0055 C 0 0 0 0 0 0 0.5100 -4.1994 -2.3466 C 0 0 0 0 0 0 0.1074 -4.0491 -1.0060 C 0 0 0 0 0 0 0.3655 -2.8441 -0.3051 C 0 0 0 0 0 0 -0.0106 -2.6282 1.0051 O 0 0 0 0 0 0 -0.6765 -3.6733 1.6985 C 0 0 0 0 0 0 -6.2691 -2.7808 -2.7942 H 0 0 0 0 0 0 -5.1515 -1.4343 -2.9284 H 0 0 0 0 0 0 -4.5657 -3.0829 -3.1225 H 0 0 0 0 0 0 -5.6710 -1.8776 -0.5270 H 0 0 0 0 0 0 -5.0368 -4.0170 0.5486 H 0 0 0 0 0 0 -6.2329 -4.2954 -0.7110 H 0 0 0 0 0 0 -4.5377 -4.6762 -1.0065 H 0 0 0 0 0 0 -4.2266 0.1303 -0.0638 H 0 0 0 0 0 0 -3.8011 0.0833 -1.7633 H 0 0 0 0 0 0 -1.2003 -1.1459 -0.3034 H 0 0 0 0 0 0 -0.3348 2.0766 1.0994 H 0 0 0 0 0 0 1.9512 -1.1479 -2.8324 H 0 0 0 0 0 0 1.4904 -3.2677 -4.0328 H 0 0 0 0 0 0 0.3093 -5.1234 -2.8695 H 0 0 0 0 0 0 -0.4015 -4.8774 -0.5382 H 0 0 0 0 0 0 -1.6231 -3.9306 1.2214 H 0 0 0 0 0 0 -0.0522 -4.5648 1.7705 H 0 0 0 0 0 0 -0.8996 -3.3448 2.7135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01921444 > -17.885 > 0.000139064 > 1 > ZINC01921444-912 $$$$ ZINC01921497 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.7920 5.8057 0.6281 C 0 0 0 0 0 0 1.1849 4.9561 1.5902 O 0 0 0 0 0 0 0.2940 4.0042 1.1467 C 0 0 0 0 0 0 -0.3373 3.2179 2.1304 C 0 0 0 0 0 0 -1.2743 2.2302 1.7736 C 0 0 0 0 0 0 -1.5940 2.0181 0.4156 C 0 0 0 0 0 0 -0.9569 2.7899 -0.5781 C 0 0 0 0 0 0 -0.0196 3.7770 -0.2166 C 0 0 0 0 0 0 -2.5864 1.0617 0.0543 N 0 0 0 0 0 0 -3.9354 1.3111 0.3437 C 0 0 0 0 0 0 -4.8901 0.3724 0.0743 C 0 0 0 0 0 0 -4.5463 -0.9064 -0.5358 C 0 0 0 0 0 0 -5.3369 -1.8056 -0.8070 O 0 0 0 0 0 0 -3.1989 -1.0757 -0.8155 N 0 0 0 0 0 0 -2.9210 -1.9445 -1.2431 H 0 0 0 0 0 0 -2.2033 -0.1520 -0.5517 C 0 0 0 0 0 0 -1.0392 -0.4127 -0.8451 O 0 0 0 0 0 0 -4.2402 2.5644 0.9135 N 0 0 0 0 0 0 -5.3973 3.2429 0.9978 C 0 0 0 0 0 0 -6.4785 2.8454 0.5752 O 0 0 0 0 0 0 -5.3155 4.6289 1.6455 C 0 0 0 0 0 0 -3.6400 5.1082 2.1868 S 0 0 0 0 0 0 -3.9303 6.8224 2.7092 C 0 0 0 0 0 0 -2.6564 7.4300 3.2013 C 0 0 0 0 0 0 -1.3310 7.2091 2.9390 C 0 0 0 0 0 0 -0.6011 8.1323 3.7371 C 0 0 0 0 0 0 -1.5346 8.8531 4.4257 C 0 0 0 0 0 0 -2.7917 8.4382 4.1083 O 0 0 0 0 0 0 2.4435 6.5161 1.1367 H 0 0 0 0 0 0 2.4057 5.2389 -0.0733 H 0 0 0 0 0 0 1.0462 6.3796 0.0764 H 0 0 0 0 0 0 -0.1025 3.3820 3.1720 H 0 0 0 0 0 0 -1.7485 1.6426 2.5464 H 0 0 0 0 0 0 -1.1902 2.6306 -1.6210 H 0 0 0 0 0 0 0.4438 4.3479 -1.0062 H 0 0 0 0 0 0 -5.9339 0.5176 0.3013 H 0 0 0 0 0 0 -3.4423 3.0864 1.2561 H 0 0 0 0 0 0 -5.6802 5.3620 0.9255 H 0 0 0 0 0 0 -5.9911 4.6567 2.5009 H 0 0 0 0 0 0 -4.3181 7.4009 1.8706 H 0 0 0 0 0 0 -4.6843 6.8386 3.4967 H 0 0 0 0 0 0 -0.9367 6.4665 2.2599 H 0 0 0 0 0 0 0.4709 8.2508 3.8005 H 0 0 0 0 0 0 -1.4813 9.6563 5.1468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 16 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 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 M END > ZINC01921497 > -10.1274 > 9.15016e-05 > 1 > ZINC01921497-913 $$$$ ZINC01921555 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.7666 3.8631 -1.3151 C 0 0 0 0 0 0 -1.3382 3.3089 -1.3327 C 0 0 0 0 0 0 -0.6018 3.6209 -0.0235 C 0 0 0 0 0 0 -1.3757 1.5211 -1.6296 S 0 0 0 0 0 0 0.2744 1.2566 -2.3699 C 0 0 0 0 0 0 0.7644 -0.1927 -2.3243 C 0 0 0 0 0 0 1.8271 -0.4880 -2.8641 O 0 0 0 0 0 0 -0.0006 -1.0493 -1.6299 N 0 0 0 0 0 0 0.2613 -2.3784 -1.2506 C 0 0 0 0 0 0 0.9911 -3.2221 -2.0360 C 0 0 0 0 0 0 1.2390 -4.6021 -1.6364 C 0 0 0 0 0 0 1.8826 -5.4283 -2.2771 O 0 0 0 0 0 0 0.6752 -4.9675 -0.4227 N 0 0 0 0 0 0 0.8245 -5.9132 -0.1095 H 0 0 0 0 0 0 -0.0783 -4.1416 0.3936 C 0 0 0 0 0 0 -0.5346 -4.5791 1.4467 O 0 0 0 0 0 0 -0.2873 -2.8170 -0.0388 N 0 0 0 0 0 0 -1.0309 -1.9084 0.7751 C 0 0 0 0 0 0 -2.4359 -2.0440 0.8172 C 0 0 0 0 0 0 -3.2194 -1.1330 1.5477 C 0 0 0 0 0 0 -2.6053 -0.0746 2.2406 C 0 0 0 0 0 0 -1.2037 0.0707 2.2151 C 0 0 0 0 0 0 -0.4028 -0.8497 1.4882 C 0 0 0 0 0 0 1.0032 -0.6824 1.4923 C 0 0 0 0 0 0 1.5973 0.3873 2.1886 C 0 0 0 0 0 0 0.7948 1.2987 2.8983 C 0 0 0 0 0 0 -0.6029 1.1376 2.9151 C 0 0 0 0 0 0 -3.3545 3.4169 -0.5122 H 0 0 0 0 0 0 -2.7695 4.9437 -1.1704 H 0 0 0 0 0 0 -3.2786 3.6555 -2.2552 H 0 0 0 0 0 0 -0.8058 3.7758 -2.1627 H 0 0 0 0 0 0 -1.1092 3.1683 0.8289 H 0 0 0 0 0 0 0.4204 3.2433 -0.0337 H 0 0 0 0 0 0 -0.5516 4.6955 0.1531 H 0 0 0 0 0 0 1.0091 1.8629 -1.8409 H 0 0 0 0 0 0 0.2644 1.6011 -3.4042 H 0 0 0 0 0 0 -0.7988 -0.6120 -1.1856 H 0 0 0 0 0 0 1.4007 -2.9131 -2.9857 H 0 0 0 0 0 0 -2.9185 -2.8489 0.2816 H 0 0 0 0 0 0 -4.2936 -1.2445 1.5733 H 0 0 0 0 0 0 -3.2162 0.6229 2.7952 H 0 0 0 0 0 0 1.6443 -1.3719 0.9638 H 0 0 0 0 0 0 2.6715 0.5040 2.1820 H 0 0 0 0 0 0 1.2512 2.1170 3.4362 H 0 0 0 0 0 0 -1.2118 1.8382 3.4677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01921555 > -10.6618 > 8.19937e-05 > 1 > ZINC01921555-914 $$$$ ZINC01921716 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7420 1.4306 1.1198 C 0 0 0 0 0 0 -0.3501 0.9184 1.4143 C 0 0 0 0 0 0 0.3800 1.3734 2.5218 C 0 0 0 0 0 0 1.6561 0.8164 2.6882 C 0 0 0 0 0 0 2.1452 -0.0937 1.8316 N 0 0 0 0 0 0 1.3637 -0.4478 0.8218 C 0 0 0 0 0 0 0.1466 0.0011 0.5668 N 0 0 0 0 0 0 1.8122 -1.3877 -0.0712 N 0 0 0 0 0 0 2.8935 -2.1863 -0.1496 C 0 0 0 0 0 0 4.1816 -1.7423 0.2316 C 0 0 0 0 0 0 5.2949 -2.5984 0.1182 C 0 0 0 0 0 0 5.1205 -3.9013 -0.3841 C 0 0 0 0 0 0 3.8474 -4.3514 -0.7790 C 0 0 0 0 0 0 2.7358 -3.4930 -0.6629 C 0 0 0 0 0 0 6.5272 -4.9946 -0.5659 S 0 0 0 0 0 0 7.7440 -4.2810 -0.1536 O 0 0 0 0 0 0 6.1882 -6.3077 -0.0023 O 0 0 0 0 0 0 6.6157 -5.2024 -2.2595 N 0 0 1 0 0 0 7.0362 -4.0719 -3.0803 C 0 0 0 0 0 0 7.3619 -4.5431 -4.4565 C 0 0 0 0 0 0 6.6769 -5.2776 -5.3845 C 0 0 0 0 0 0 7.5375 -5.4055 -6.5101 C 0 0 0 0 0 0 8.6855 -4.7413 -6.1828 C 0 0 0 0 0 0 8.5939 -4.2115 -4.9324 O 0 0 0 0 0 0 2.5530 1.2169 3.8377 C 0 0 0 0 0 0 -2.4841 0.7868 1.5913 H 0 0 0 0 0 0 -1.8707 2.4446 1.4977 H 0 0 0 0 0 0 -1.9289 1.4423 0.0457 H 0 0 0 0 0 0 -0.0168 2.1078 3.2071 H 0 0 0 0 0 0 1.0645 -1.6234 -0.6999 H 0 0 0 0 0 0 4.3246 -0.7422 0.6150 H 0 0 0 0 0 0 6.2771 -2.2603 0.4139 H 0 0 0 0 0 0 3.7365 -5.3540 -1.1656 H 0 0 0 0 0 0 1.7622 -3.8518 -0.9638 H 0 0 0 0 0 0 7.1384 -6.0466 -2.4845 H 0 0 0 0 0 0 6.2451 -3.3222 -3.1084 H 0 0 0 0 0 0 7.9129 -3.6003 -2.6329 H 0 0 0 0 0 0 5.6791 -5.6740 -5.2627 H 0 0 0 0 0 0 7.3433 -5.9195 -7.4404 H 0 0 0 0 0 0 9.6198 -4.5579 -6.6945 H 0 0 0 0 0 0 3.1717 2.0665 3.5502 H 0 0 0 0 0 0 1.9634 1.4945 4.7110 H 0 0 0 0 0 0 3.2095 0.3930 4.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC01921716 > -142.514 > 0.000100279 > 1 > 18_R_15_19_35 > 18_R_15_19_35 > ZINC01921716-915 $$$$ ZINC01921806 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -5.6108 -0.3581 -1.1939 C 0 0 0 0 0 0 -3.8482 -0.6624 -0.8767 S 0 0 0 0 0 0 -3.4221 0.8696 -0.1031 C 0 0 0 0 0 0 -4.2718 1.8800 0.1074 N 0 0 0 0 0 0 -3.5468 2.8464 0.7728 N 0 0 0 0 0 0 -2.3333 2.3242 0.9091 C 0 0 0 0 0 0 -2.1805 1.1080 0.3607 N 0 0 0 0 0 0 -1.0018 0.2628 0.3267 C 0 0 0 0 0 0 -0.8547 -0.4372 1.6690 C 0 0 0 0 0 0 -0.1440 0.0799 2.5278 O 0 0 0 0 0 0 -1.5643 -1.5665 1.8307 N 0 0 0 0 0 0 -1.6503 -2.4081 2.9760 C 0 0 0 0 0 0 -0.5683 -2.5412 3.8800 C 0 0 0 0 0 0 -0.6581 -3.4055 4.9854 C 0 0 0 0 0 0 -1.8255 -4.1579 5.1984 C 0 0 0 0 0 0 -2.9083 -4.0488 4.3042 C 0 0 0 0 0 0 -2.8291 -3.1747 3.1863 C 0 0 0 0 0 0 -3.9421 -3.0875 2.3131 C 0 0 0 0 0 0 -5.1001 -3.8547 2.5437 C 0 0 0 0 0 0 -5.1648 -4.7194 3.6508 C 0 0 0 0 0 0 -4.0709 -4.8149 4.5299 C 0 0 0 0 0 0 -1.2907 2.9402 1.5682 N 0 0 0 0 0 0 -5.7406 0.5088 -1.8428 H 0 0 0 0 0 0 -6.0606 -1.2219 -1.6826 H 0 0 0 0 0 0 -6.1442 -0.1750 -0.2604 H 0 0 0 0 0 0 -1.0701 -0.4561 -0.4891 H 0 0 0 0 0 0 -0.1261 0.8824 0.1305 H 0 0 0 0 0 0 -2.1787 -1.8143 1.0707 H 0 0 0 0 0 0 0.3498 -1.9906 3.7374 H 0 0 0 0 0 0 0.1740 -3.4930 5.6687 H 0 0 0 0 0 0 -1.8839 -4.8201 6.0501 H 0 0 0 0 0 0 -3.9380 -2.4296 1.4593 H 0 0 0 0 0 0 -5.9421 -3.7767 1.8711 H 0 0 0 0 0 0 -6.0541 -5.3069 3.8284 H 0 0 0 0 0 0 -4.1296 -5.4791 5.3800 H 0 0 0 0 0 0 -0.5468 2.3641 1.9431 H 0 0 0 0 0 0 -1.5171 3.7627 2.1068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 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 22 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 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 31 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 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 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC01921806 > -41.3121 > 0.000125707 > 1 > ZINC01921806-916 $$$$ ZINC01922752 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.3613 -7.4450 2.4951 C 0 0 0 0 0 0 1.7141 -7.7257 2.7689 C 0 0 0 0 0 0 2.6231 -6.6716 2.9865 C 0 0 0 0 0 0 2.1804 -5.3332 2.9348 C 0 0 0 0 0 0 0.8253 -5.0557 2.6561 C 0 0 0 0 0 0 -0.0825 -6.1096 2.4371 C 0 0 0 0 0 0 3.1562 -4.1952 3.1594 C 0 0 0 0 0 0 3.7018 -3.5536 1.5522 S 0 0 0 0 0 0 4.4457 -2.0546 2.1053 C 0 0 0 0 0 0 5.0436 -1.9087 3.2928 N 0 0 0 0 0 0 5.4748 -0.6004 3.3351 N 0 0 0 0 0 0 5.0924 -0.0799 2.1740 C 0 0 0 0 0 0 4.4524 -0.9334 1.3548 N 0 0 0 0 0 0 3.9046 -0.7072 0.0259 C 0 0 0 0 0 0 2.5362 -0.0472 0.1057 C 0 0 0 0 0 0 1.3992 -0.8341 0.3922 C 0 0 0 0 0 0 0.1157 -0.2501 0.5018 C 0 0 0 0 0 0 -0.0149 1.1450 0.3158 C 0 0 0 0 0 0 1.1172 1.9335 0.0338 C 0 0 0 0 0 0 2.3933 1.3448 -0.0858 C 0 0 0 0 0 0 3.4996 2.1203 -0.3531 O 0 0 0 0 0 0 3.2422 3.4179 -0.8045 C 0 0 0 0 0 0 2.2733 4.0581 -0.0377 O 0 0 0 0 0 0 1.0048 3.4306 -0.1548 C 0 0 0 0 0 0 -1.0654 -1.0811 0.8136 N 0 3 0 0 0 0 -2.1666 -0.5407 0.8176 O 0 0 0 0 0 0 -0.8889 -2.2704 1.0568 O 0 5 0 0 0 0 5.3073 1.2338 1.8121 N 0 0 0 0 0 0 -0.3353 -8.2533 2.3260 H 0 0 0 0 0 0 2.0556 -8.7498 2.8090 H 0 0 0 0 0 0 3.6610 -6.8937 3.1891 H 0 0 0 0 0 0 0.4778 -4.0339 2.6031 H 0 0 0 0 0 0 -1.1185 -5.8911 2.2214 H 0 0 0 0 0 0 4.0176 -4.5287 3.7395 H 0 0 0 0 0 0 2.6667 -3.4043 3.7294 H 0 0 0 0 0 0 3.8306 -1.6542 -0.5084 H 0 0 0 0 0 0 4.6063 -0.0968 -0.5429 H 0 0 0 0 0 0 1.5099 -1.8998 0.5352 H 0 0 0 0 0 0 -0.9848 1.6136 0.4011 H 0 0 0 0 0 0 2.9479 3.3948 -1.8562 H 0 0 0 0 0 0 4.1668 3.9916 -0.7296 H 0 0 0 0 0 0 0.5776 3.6370 -1.1371 H 0 0 0 0 0 0 0.3290 3.8524 0.5897 H 0 0 0 0 0 0 4.7556 1.6443 1.0674 H 0 0 0 0 0 0 5.6411 1.8660 2.5239 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01922752 > -9.95652 > 7.01473e-05 > 1 > ZINC01922752-917 $$$$ ZINC01923449 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 6.8641 -10.6142 -1.3122 C 0 0 0 0 0 0 5.7024 -11.3092 -0.9328 C 0 0 0 0 0 0 4.6497 -10.6204 -0.3037 C 0 0 0 0 0 0 4.7478 -9.2384 -0.0494 C 0 0 0 0 0 0 5.9211 -8.5248 -0.4295 C 0 0 0 0 0 0 6.9697 -9.2326 -1.0611 C 0 0 0 0 0 0 6.1235 -7.0766 -0.2072 C 0 0 0 0 0 0 5.2471 -6.3238 0.3570 N 0 0 0 0 0 0 5.5426 -5.0113 0.5076 N 0 0 0 0 0 0 4.6973 -4.1213 1.0473 C 0 0 0 0 0 0 3.5718 -4.4155 1.4548 O 0 0 0 0 0 0 5.1849 -2.6786 1.1593 C 0 0 0 0 0 0 4.0430 -1.7879 1.0149 N 0 0 0 0 0 0 3.9318 -0.8193 0.1042 C 0 0 0 0 0 0 4.8667 -0.4606 -0.6085 O 0 0 0 0 0 0 2.5941 -0.1437 0.0413 C 0 0 0 0 0 0 1.3990 -0.8668 0.2672 C 0 0 0 0 0 0 0.1511 -0.2173 0.1935 C 0 0 0 0 0 0 0.0810 1.1544 -0.1127 C 0 0 0 0 0 0 1.2736 1.8768 -0.3785 C 0 0 0 0 0 0 2.5185 1.2256 -0.2929 C 0 0 0 0 0 0 1.2418 3.2112 -0.7133 O 0 0 0 0 0 0 -0.0369 3.6831 -1.1222 C 0 0 0 0 0 0 -1.1054 3.1862 -0.1361 C 0 0 0 0 0 0 -1.1520 1.7640 -0.1617 O 0 0 0 0 0 0 3.6850 -8.6375 0.5644 O 0 0 0 0 0 0 7.6741 -11.1413 -1.7962 H 0 0 0 0 0 0 5.6153 -12.3693 -1.1229 H 0 0 0 0 0 0 3.7567 -11.1546 -0.0126 H 0 0 0 0 0 0 7.8716 -8.7194 -1.3617 H 0 0 0 0 0 0 7.0674 -6.6462 -0.5459 H 0 0 0 0 0 0 6.4455 -4.7111 0.1719 H 0 0 0 0 0 0 5.9568 -2.4806 0.4133 H 0 0 0 0 0 0 5.6334 -2.5283 2.1412 H 0 0 0 0 0 0 3.2155 -2.0544 1.5285 H 0 0 0 0 0 0 1.4258 -1.9243 0.4902 H 0 0 0 0 0 0 -0.7584 -0.7711 0.3746 H 0 0 0 0 0 0 3.4236 1.7814 -0.4929 H 0 0 0 0 0 0 -0.0195 4.7727 -1.1474 H 0 0 0 0 0 0 -0.2528 3.3391 -2.1347 H 0 0 0 0 0 0 -0.8900 3.5319 0.8760 H 0 0 0 0 0 0 -2.0859 3.5763 -0.4093 H 0 0 0 0 0 0 3.8302 -7.7044 0.6904 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC01923449 > -8.75968 > 6.2833e-05 > 1 > ZINC01923449-918 $$$$ ZINC01923565 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.1192 7.2401 -3.3715 C 0 0 0 0 0 0 7.3486 5.9621 -2.7965 O 0 0 0 0 0 0 6.2649 5.2575 -2.3208 C 0 0 0 0 0 0 4.9273 5.7235 -2.3659 C 0 0 0 0 0 0 3.8790 4.9332 -1.8542 C 0 0 0 0 0 0 4.1446 3.6699 -1.2910 C 0 0 0 0 0 0 5.4753 3.2049 -1.2456 C 0 0 0 0 0 0 6.5248 3.9929 -1.7563 C 0 0 0 0 0 0 5.7119 1.8924 -0.6553 C 0 0 0 0 0 0 4.7060 1.1407 -0.1673 C 0 0 0 0 0 0 3.3236 1.6730 -0.2373 C 0 0 0 0 0 0 2.2725 1.0595 0.1922 N 0 0 0 0 0 0 1.0613 1.6535 0.0697 N 0 0 0 0 0 0 -0.0839 1.1001 0.4892 C 0 0 0 0 0 0 -0.1274 -0.0148 1.0088 O 0 0 0 0 0 0 -1.3283 1.8731 0.2777 C 0 0 0 0 0 0 -2.6347 1.4982 0.4599 C 0 0 0 0 0 0 -3.5670 2.5350 0.1558 C 0 0 0 0 0 0 -2.9596 3.6944 -0.2519 C 0 0 0 0 0 0 -1.2232 3.5358 -0.2677 S 0 0 0 0 0 0 3.0896 2.9268 -0.8008 O 0 0 0 0 0 0 4.9956 -0.1874 0.4239 C 0 0 0 0 0 0 6.1285 -0.6514 0.4981 O 0 0 0 0 0 0 4.0083 -0.9382 0.9050 N 0 0 0 0 0 0 6.4718 7.1731 -4.2468 H 0 0 0 0 0 0 6.6815 7.9298 -2.6486 H 0 0 0 0 0 0 8.0695 7.6636 -3.6966 H 0 0 0 0 0 0 4.6785 6.6848 -2.7883 H 0 0 0 0 0 0 2.8645 5.3008 -1.8951 H 0 0 0 0 0 0 7.5414 3.6295 -1.7177 H 0 0 0 0 0 0 6.7327 1.5360 -0.6206 H 0 0 0 0 0 0 1.0616 2.5659 -0.3636 H 0 0 0 0 0 0 -2.9398 0.5185 0.7999 H 0 0 0 0 0 0 -4.6347 2.3930 0.2486 H 0 0 0 0 0 0 -3.4227 4.6284 -0.5390 H 0 0 0 0 0 0 3.0474 -0.6162 0.8767 H 0 0 0 0 0 0 4.2457 -1.8342 1.2984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC01923565 > 10.001 > 9.59923e-05 > 1 > ZINC01923565-919 $$$$ ZINC01933338 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9410 -7.3692 3.9935 C 0 0 0 0 0 0 -4.7659 -6.4375 4.2082 C 0 0 0 0 0 0 -3.5447 -6.6746 3.5413 C 0 0 0 0 0 0 -2.4507 -5.8096 3.7438 C 0 0 0 0 0 0 -2.5811 -4.7144 4.6194 C 0 0 0 0 0 0 -3.7975 -4.4699 5.2863 C 0 0 0 0 0 0 -4.8902 -5.3358 5.0818 C 0 0 0 0 0 0 -1.2069 -3.5878 4.8296 S 0 0 0 0 0 0 0.0472 -4.3351 4.6412 O 0 0 0 0 0 0 -1.4287 -2.7787 6.0374 O 0 0 0 0 0 0 -1.3665 -2.5082 3.4486 C 0 0 0 0 0 0 -2.2782 -1.4075 3.4703 C 0 0 0 0 0 0 -3.1777 -0.8380 4.4051 C 0 0 0 0 0 0 -3.9294 0.2387 4.0752 N 0 0 0 0 0 0 -3.8459 0.8214 2.8762 N 0 0 0 0 0 0 -2.0815 1.0070 0.3640 H 0 0 0 0 0 0 -3.0048 0.3503 1.9357 C 0 0 0 0 0 0 -2.9522 1.0038 0.7419 O 0 0 0 0 0 0 -2.2061 -0.7837 2.1930 C 0 0 0 0 0 0 -1.2920 -1.5145 1.4273 N 0 0 0 0 0 0 -0.7874 -2.5502 2.2120 C 0 0 0 0 0 0 0.1553 -3.4269 1.6969 N 0 0 0 0 0 0 -0.9296 -1.2295 0.0466 C 0 0 0 0 0 0 0.0032 -0.0690 -0.0409 C 0 0 0 0 0 0 1.3026 0.1254 0.3359 C 0 0 0 0 0 0 1.6167 1.4732 0.0068 C 0 0 0 0 0 0 0.4839 2.0018 -0.5435 C 0 0 0 0 0 0 -0.5103 1.0729 -0.5758 O 0 0 0 0 0 0 -5.9285 -8.1680 4.7355 H 0 0 0 0 0 0 -6.8859 -6.8323 4.0836 H 0 0 0 0 0 0 -5.9062 -7.8214 3.0018 H 0 0 0 0 0 0 -3.4419 -7.5186 2.8739 H 0 0 0 0 0 0 -1.5123 -5.9790 3.2356 H 0 0 0 0 0 0 -3.8855 -3.6257 5.9550 H 0 0 0 0 0 0 -5.8215 -5.1510 5.5988 H 0 0 0 0 0 0 -3.3074 -1.2366 5.3999 H 0 0 0 0 0 0 0.6133 -3.3437 0.8021 H 0 0 0 0 0 0 0.6084 -4.0794 2.3302 H 0 0 0 0 0 0 -1.8395 -1.0406 -0.5244 H 0 0 0 0 0 0 -0.4766 -2.1064 -0.4146 H 0 0 0 0 0 0 1.9459 -0.6093 0.7991 H 0 0 0 0 0 0 2.5524 1.9930 0.1569 H 0 0 0 0 0 0 0.2257 2.9737 -0.9416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC01933338 > -17.3704 > 9.24751e-05 > 1 > ZINC01933338-920 $$$$ ZINC01933338 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9410 -7.3692 3.9935 C 0 0 0 0 0 0 -4.7659 -6.4375 4.2082 C 0 0 0 0 0 0 -3.5447 -6.6746 3.5413 C 0 0 0 0 0 0 -2.4507 -5.8096 3.7438 C 0 0 0 0 0 0 -2.5811 -4.7144 4.6194 C 0 0 0 0 0 0 -3.7975 -4.4699 5.2863 C 0 0 0 0 0 0 -4.8902 -5.3358 5.0818 C 0 0 0 0 0 0 -1.2069 -3.5878 4.8296 S 0 0 0 0 0 0 0.0472 -4.3351 4.6412 O 0 0 0 0 0 0 -1.4287 -2.7787 6.0374 O 0 0 0 0 0 0 -1.3665 -2.5082 3.4486 C 0 0 0 0 0 0 -2.2782 -1.4075 3.4703 C 0 0 0 0 0 0 -3.1777 -0.8380 4.4051 C 0 0 0 0 0 0 -3.9294 0.2387 4.0752 N 0 0 0 0 0 0 -3.8459 0.8214 2.8762 N 0 0 0 0 0 0 -2.0815 1.0070 0.3640 H 0 0 0 0 0 0 -3.0048 0.3503 1.9357 C 0 0 0 0 0 0 -2.9522 1.0038 0.7419 O 0 0 0 0 0 0 -2.2061 -0.7837 2.1930 C 0 0 0 0 0 0 -1.2920 -1.5145 1.4273 N 0 0 0 0 0 0 -0.7874 -2.5502 2.2120 C 0 0 0 0 0 0 0.1553 -3.4269 1.6969 N 0 0 0 0 0 0 -0.9296 -1.2295 0.0466 C 0 0 0 0 0 0 0.0032 -0.0690 -0.0409 C 0 0 0 0 0 0 1.3026 0.1254 0.3359 C 0 0 0 0 0 0 1.6167 1.4732 0.0068 C 0 0 0 0 0 0 0.4839 2.0018 -0.5435 C 0 0 0 0 0 0 -0.5103 1.0729 -0.5758 O 0 0 0 0 0 0 -5.9285 -8.1680 4.7355 H 0 0 0 0 0 0 -6.8859 -6.8323 4.0836 H 0 0 0 0 0 0 -5.9062 -7.8214 3.0018 H 0 0 0 0 0 0 -3.4419 -7.5186 2.8739 H 0 0 0 0 0 0 -1.5123 -5.9790 3.2356 H 0 0 0 0 0 0 -3.8855 -3.6257 5.9550 H 0 0 0 0 0 0 -5.8215 -5.1510 5.5988 H 0 0 0 0 0 0 -3.3074 -1.2366 5.3999 H 0 0 0 0 0 0 0.6133 -3.3437 0.8021 H 0 0 0 0 0 0 0.6084 -4.0794 2.3302 H 0 0 0 0 0 0 -1.8395 -1.0406 -0.5244 H 0 0 0 0 0 0 -0.4766 -2.1064 -0.4146 H 0 0 0 0 0 0 1.9459 -0.6093 0.7991 H 0 0 0 0 0 0 2.5524 1.9930 0.1569 H 0 0 0 0 0 0 0.2257 2.9737 -0.9416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 M END > ZINC01933338 > -17.3704 > 9.24751e-05 > 1 > ZINC01933338-921 $$$$ ZINC01933339 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.2518 -0.2612 7.9359 C 0 0 0 0 0 0 -5.8677 -0.6917 6.5353 C 0 0 0 0 0 0 -6.7896 -0.5521 5.4756 C 0 0 0 0 0 0 -6.4351 -0.9567 4.1732 C 0 0 0 0 0 0 -5.1596 -1.5066 3.9371 C 0 0 0 0 0 0 -4.2343 -1.6471 4.9894 C 0 0 0 0 0 0 -4.5908 -1.2412 6.2908 C 0 0 0 0 0 0 -4.6863 -1.9768 2.2770 S 0 0 0 0 0 0 -5.9105 -2.1123 1.4699 O 0 0 0 0 0 0 -3.7361 -3.0989 2.3729 O 0 0 0 0 0 0 -3.8133 -0.5431 1.7157 C 0 0 0 0 0 0 -4.3464 0.6177 1.0964 C 0 0 0 0 0 0 -5.7202 0.9561 0.6957 C 0 0 0 0 0 0 -5.9504 2.1123 0.1490 N 0 0 0 0 0 0 -4.9077 3.0196 -0.0630 N 0 0 0 0 0 0 -5.1731 3.8896 -0.4994 H 0 0 0 0 0 0 -3.6041 2.8398 0.2521 C 0 0 0 0 0 0 -2.7364 3.6800 0.0402 O 0 0 0 0 0 0 -3.3563 1.5254 0.8812 C 0 0 0 0 0 0 -2.1564 0.9912 1.3477 N 0 0 0 0 0 0 -2.4691 -0.2695 1.8556 C 0 0 0 0 0 0 -1.5153 -1.1117 2.4202 N 0 0 0 0 0 0 -0.8275 1.5970 1.3329 C 0 0 0 0 0 0 0.0541 1.0959 0.1665 C 0 0 0 0 0 0 1.4483 1.7382 0.2207 C 0 0 0 0 0 0 -0.5879 1.3059 -1.2161 C 0 0 0 0 0 0 -6.7085 -1.0929 8.4730 H 0 0 0 0 0 0 -5.3770 0.0702 8.4963 H 0 0 0 0 0 0 -6.9650 0.5633 7.9095 H 0 0 0 0 0 0 -7.7713 -0.1378 5.6568 H 0 0 0 0 0 0 -7.1369 -0.8554 3.3579 H 0 0 0 0 0 0 -3.2577 -2.0651 4.7910 H 0 0 0 0 0 0 -3.8807 -1.3547 7.0977 H 0 0 0 0 0 0 -6.5344 0.2485 0.8543 H 0 0 0 0 0 0 -0.5198 -0.9467 2.4043 H 0 0 0 0 0 0 -1.7664 -2.0840 2.5894 H 0 0 0 0 0 0 -0.3457 1.3674 2.2840 H 0 0 0 0 0 0 -0.9117 2.6818 1.3159 H 0 0 0 0 0 0 0.1883 0.0208 0.2946 H 0 0 0 0 0 0 1.3914 2.8195 0.0888 H 0 0 0 0 0 0 1.9367 1.5450 1.1763 H 0 0 0 0 0 0 2.0958 1.3427 -0.5627 H 0 0 0 0 0 0 0.0629 0.9426 -2.0117 H 0 0 0 0 0 0 -1.5329 0.7701 -1.3070 H 0 0 0 0 0 0 -0.7839 2.3619 -1.4056 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 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 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01933339 > 54.3526 > 8.5435e-05 > 1 > ZINC01933339-922 $$$$ ZINC01933339 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -6.3892 -0.2208 7.9104 C 0 0 0 0 0 0 -5.9612 -0.6693 6.5282 C 0 0 0 0 0 0 -6.8329 -0.5010 5.4309 C 0 0 0 0 0 0 -6.4387 -0.9211 4.1449 C 0 0 0 0 0 0 -5.1742 -1.5147 3.9636 C 0 0 0 0 0 0 -4.2978 -1.6825 5.0529 C 0 0 0 0 0 0 -4.6943 -1.2621 6.3382 C 0 0 0 0 0 0 -4.6435 -1.9996 2.3250 S 0 0 0 0 0 0 -5.8186 -2.0853 1.4447 O 0 0 0 0 0 0 -3.7094 -3.1303 2.4483 O 0 0 0 0 0 0 -3.6982 -0.6144 1.7909 C 0 0 0 0 0 0 -4.3266 0.5461 1.2434 C 0 0 0 0 0 0 -5.6506 0.9435 0.9319 C 0 0 0 0 0 0 -5.9026 2.1692 0.4154 N 0 0 0 0 0 0 -4.9273 3.0442 0.1582 N 0 0 0 0 0 0 -1.8336 3.2715 0.0751 H 0 0 0 0 0 0 -3.6414 2.7392 0.4157 C 0 0 0 0 0 0 -2.6913 3.6621 0.1037 O 0 0 0 0 0 0 -3.2956 1.4921 0.9775 C 0 0 0 0 0 0 -2.0853 0.9095 1.3784 N 0 0 0 0 0 0 -2.3577 -0.3675 1.8679 C 0 0 0 0 0 0 -1.3236 -1.1609 2.3377 N 0 0 0 0 0 0 -0.7577 1.5185 1.3288 C 0 0 0 0 0 0 0.0581 1.1067 0.0830 C 0 0 0 0 0 0 1.4262 1.8022 0.0766 C 0 0 0 0 0 0 -0.6755 1.3353 -1.2507 C 0 0 0 0 0 0 -6.9158 -1.0272 8.4216 H 0 0 0 0 0 0 -5.5269 0.0630 8.5145 H 0 0 0 0 0 0 -7.0551 0.6408 7.8521 H 0 0 0 0 0 0 -7.8061 -0.0514 5.5703 H 0 0 0 0 0 0 -7.1018 -0.7968 3.3009 H 0 0 0 0 0 0 -3.3287 -2.1337 4.8946 H 0 0 0 0 0 0 -4.0234 -1.3970 7.1749 H 0 0 0 0 0 0 -6.5019 0.3009 1.0985 H 0 0 0 0 0 0 -0.3446 -0.9316 2.2579 H 0 0 0 0 0 0 -1.5055 -2.1384 2.5433 H 0 0 0 0 0 0 -0.2165 1.2347 2.2328 H 0 0 0 0 0 0 -0.8479 2.6005 1.4019 H 0 0 0 0 0 0 0.2448 0.0338 0.1559 H 0 0 0 0 0 0 1.3254 2.8851 -0.0065 H 0 0 0 0 0 0 1.9829 1.5902 0.9902 H 0 0 0 0 0 0 2.0371 1.4628 -0.7609 H 0 0 0 0 0 0 -0.0746 0.9742 -2.0864 H 0 0 0 0 0 0 -1.6231 0.7979 -1.2949 H 0 0 0 0 0 0 -0.8734 2.3909 -1.4341 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC01933339 > -9.99349 > 8.20263e-05 > 1 > ZINC01933339-923 $$$$ ZINC01933349 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -10.0642 1.6416 -1.5788 C 0 0 0 0 0 0 -8.7645 0.9367 -1.9082 C 0 0 0 0 0 0 -8.2465 0.9869 -3.2202 C 0 0 0 0 0 0 -7.0400 0.3277 -3.5288 C 0 0 0 0 0 0 -6.3587 -0.3861 -2.5231 C 0 0 0 0 0 0 -6.8689 -0.4387 -1.2115 C 0 0 0 0 0 0 -8.0751 0.2219 -0.9051 C 0 0 0 0 0 0 -4.8017 -1.1841 -2.8972 S 0 0 0 0 0 0 -4.6988 -1.3303 -4.3589 O 0 0 0 0 0 0 -4.6719 -2.3648 -2.0251 O 0 0 0 0 0 0 -3.6237 0.0320 -2.3818 C 0 0 0 0 0 0 -3.0993 1.1146 -3.1362 C 0 0 0 0 0 0 -3.3142 1.5183 -4.5338 C 0 0 0 0 0 0 -2.7080 2.5763 -4.9845 N 0 0 0 0 0 0 -1.8578 3.3172 -4.1566 N 0 0 0 0 0 0 -1.4240 4.1192 -4.5883 H 0 0 0 0 0 0 -1.5712 3.0627 -2.8586 C 0 0 0 0 0 0 -0.8251 3.7603 -2.1793 O 0 0 0 0 0 0 -2.2715 1.8622 -2.3586 C 0 0 0 0 0 0 -2.2323 1.3022 -1.0852 N 0 0 0 0 0 0 -3.0656 0.1846 -1.1294 C 0 0 0 0 0 0 -3.2742 -0.6459 -0.0317 N 0 0 0 0 0 0 -1.4662 1.7652 0.0637 C 0 0 0 0 0 0 -0.0595 1.2020 0.0655 C 0 0 0 0 0 0 1.0563 1.9442 -0.0012 C 0 0 0 0 0 0 -10.9074 0.9683 -1.7357 H 0 0 0 0 0 0 -10.0771 1.9714 -0.5395 H 0 0 0 0 0 0 -10.2038 2.5194 -2.2106 H 0 0 0 0 0 0 -8.7722 1.5274 -3.9946 H 0 0 0 0 0 0 -6.6392 0.3595 -4.5317 H 0 0 0 0 0 0 -6.3314 -0.9853 -0.4498 H 0 0 0 0 0 0 -8.4673 0.1758 0.1010 H 0 0 0 0 0 0 -3.9714 0.9396 -5.1834 H 0 0 0 0 0 0 -2.7801 -0.5846 0.8461 H 0 0 0 0 0 0 -3.7373 -1.5408 -0.1797 H 0 0 0 0 0 0 -1.9721 1.4593 0.9793 H 0 0 0 0 0 0 -1.4524 2.8547 0.0822 H 0 0 0 0 0 0 0.0208 0.1257 0.1219 H 0 0 0 0 0 0 2.0341 1.4854 0.0039 H 0 0 0 0 0 0 1.0080 3.0224 -0.0677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 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 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 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01933349 > 52.3167 > 0.000144423 > 1 > ZINC01933349-924 $$$$ ZINC01933349 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -10.0651 1.7461 -1.6636 C 0 0 0 0 0 0 -8.7794 1.0024 -1.9618 C 0 0 0 0 0 0 -8.2139 1.0618 -3.2537 C 0 0 0 0 0 0 -7.0202 0.3677 -3.5345 C 0 0 0 0 0 0 -6.4002 -0.3894 -2.5214 C 0 0 0 0 0 0 -6.9566 -0.4504 -1.2293 C 0 0 0 0 0 0 -8.1507 0.2442 -0.9508 C 0 0 0 0 0 0 -4.8549 -1.2280 -2.8542 S 0 0 0 0 0 0 -4.6741 -1.3429 -4.3092 O 0 0 0 0 0 0 -4.7668 -2.4141 -1.9871 O 0 0 0 0 0 0 -3.6515 -0.0824 -2.2736 C 0 0 0 0 0 0 -3.2259 1.0173 -3.0811 C 0 0 0 0 0 0 -3.4932 1.4990 -4.3868 C 0 0 0 0 0 0 -2.8979 2.6262 -4.8448 N 0 0 0 0 0 0 -2.0245 3.3177 -4.1074 N 0 0 0 0 0 0 -0.3989 3.1070 -1.4840 H 0 0 0 0 0 0 -1.7092 2.9182 -2.8607 C 0 0 0 0 0 0 -0.7877 3.6368 -2.1640 O 0 0 0 0 0 0 -2.3057 1.7712 -2.3004 C 0 0 0 0 0 0 -2.2103 1.1507 -1.0496 N 0 0 0 0 0 0 -3.0313 0.0221 -1.0609 C 0 0 0 0 0 0 -3.1163 -0.7870 0.0605 N 0 0 0 0 0 0 -1.4075 1.6169 0.0767 C 0 0 0 0 0 0 0.0679 1.3296 -0.1114 C 0 0 0 0 0 0 1.0415 2.2468 -0.0034 C 0 0 0 0 0 0 -10.9256 1.1142 -1.8850 H 0 0 0 0 0 0 -10.1144 2.0376 -0.6140 H 0 0 0 0 0 0 -10.1406 2.6518 -2.2663 H 0 0 0 0 0 0 -8.6925 1.6376 -4.0336 H 0 0 0 0 0 0 -6.5827 0.4077 -4.5218 H 0 0 0 0 0 0 -6.4641 -1.0305 -0.4621 H 0 0 0 0 0 0 -8.5805 0.1918 0.0397 H 0 0 0 0 0 0 -4.1776 1.0022 -5.0577 H 0 0 0 0 0 0 -2.5508 -0.6872 0.8897 H 0 0 0 0 0 0 -3.5960 -1.6792 -0.0090 H 0 0 0 0 0 0 -1.7410 1.1433 0.9997 H 0 0 0 0 0 0 -1.5830 2.6847 0.2172 H 0 0 0 0 0 0 0.3316 0.3053 -0.3410 H 0 0 0 0 0 0 2.0772 1.9728 -0.1510 H 0 0 0 0 0 0 0.8330 3.2803 0.2379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 33 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC01933349 > -10.386 > 8.70794e-05 > 1 > ZINC01933349-925 $$$$ ZINC01933353 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1365 1.1347 -0.0193 C 0 0 0 0 0 0 -0.6777 1.6148 1.1909 C 0 0 0 0 0 0 -0.9138 3.1405 1.2188 C 0 0 1 0 0 0 0.0583 3.5950 1.0661 H 0 0 0 0 0 0 -1.7865 3.6544 0.0590 C 0 0 0 0 0 0 -1.4444 3.5739 2.5206 N 0 0 0 0 0 0 -0.8272 4.3993 3.4672 C 0 0 0 0 0 0 -1.6667 4.5474 4.5290 C 0 0 0 0 0 0 -1.2543 5.3928 5.6595 C 0 0 0 0 0 0 -0.0971 5.9804 5.6181 N 0 0 0 0 0 0 0.7471 5.8055 4.5201 N 0 0 0 0 0 0 1.6305 6.2900 4.5728 H 0 0 0 0 0 0 0.5006 5.0578 3.4198 C 0 0 0 0 0 0 1.3003 4.9550 2.4968 O 0 0 0 0 0 0 -2.8609 3.8156 4.3117 C 0 0 0 0 0 0 -2.6866 3.2337 3.0749 C 0 0 0 0 0 0 -3.6154 2.4114 2.4427 N 0 0 0 0 0 0 -4.2951 3.7368 5.3484 S 0 0 0 0 0 0 -5.0476 2.5125 5.0227 O 0 0 0 0 0 0 -3.8742 3.9963 6.7355 O 0 0 0 0 0 0 -5.2481 5.1407 4.7810 C 0 0 0 0 0 0 -5.1541 6.3723 5.4588 C 0 0 0 0 0 0 -5.8764 7.4856 4.9852 C 0 0 0 0 0 0 -6.6840 7.3671 3.8336 C 0 0 0 0 0 0 -6.7713 6.1308 3.1582 C 0 0 0 0 0 0 -6.0506 5.0160 3.6305 C 0 0 0 0 0 0 -7.4639 8.5634 3.3283 C 0 0 0 0 0 0 0.3316 0.0640 0.0476 H 0 0 0 0 0 0 1.1004 1.6421 -0.0733 H 0 0 0 0 0 0 -0.3909 1.3119 -0.9564 H 0 0 0 0 0 0 -1.6243 1.0767 1.2201 H 0 0 0 0 0 0 -0.1424 1.3271 2.0971 H 0 0 0 0 0 0 -2.7596 3.1670 0.0246 H 0 0 0 0 0 0 -1.9567 4.7275 0.1506 H 0 0 0 0 0 0 -1.3028 3.4885 -0.9031 H 0 0 0 0 0 0 -1.9090 5.5266 6.5209 H 0 0 0 0 0 0 -3.4429 1.9098 1.5842 H 0 0 0 0 0 0 -4.4009 2.0512 2.9820 H 0 0 0 0 0 0 -4.5362 6.4552 6.3413 H 0 0 0 0 0 0 -5.8096 8.4277 5.5108 H 0 0 0 0 0 0 -7.3904 6.0312 2.2779 H 0 0 0 0 0 0 -6.1072 4.0662 3.1181 H 0 0 0 0 0 0 -8.4519 8.5899 3.7889 H 0 0 0 0 0 0 -6.9490 9.4946 3.5666 H 0 0 0 0 0 0 -7.5909 8.5180 2.2462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01933353 > 3_R_6_2_5_4 > 59.2755 > 5.90638e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933353-926 $$$$ ZINC01933353 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.3901 1.2664 0.0274 C 0 0 0 0 0 0 -0.4635 1.6641 1.2389 C 0 0 0 0 0 0 -0.9868 3.1135 1.1776 C 0 0 1 0 0 0 -0.1396 3.7553 0.9633 H 0 0 0 0 0 0 -1.9364 3.3855 -0.0072 C 0 0 0 0 0 0 -1.5469 3.5287 2.4736 N 0 0 0 0 0 0 -0.9217 4.3730 3.4102 C 0 0 0 0 0 0 -1.8363 4.5573 4.4883 C 0 0 0 0 0 0 -1.4352 5.4307 5.5293 C 0 0 0 0 0 0 -0.2333 6.0492 5.4901 N 0 0 0 0 0 0 0.6333 5.8441 4.4967 N 0 0 0 0 0 0 1.1617 4.0342 2.0449 H 0 0 0 0 0 0 0.3326 5.0250 3.4714 C 0 0 0 0 0 0 1.2961 4.8309 2.5294 O 0 0 0 0 0 0 -2.9818 3.7541 4.2113 C 0 0 0 0 0 0 -2.7770 3.1311 3.0151 C 0 0 0 0 0 0 -3.5915 2.2335 2.3458 N 0 0 0 0 0 0 -4.3706 3.7330 5.2941 S 0 0 0 0 0 0 -5.1575 2.5356 4.9572 O 0 0 0 0 0 0 -3.8599 3.9383 6.6579 O 0 0 0 0 0 0 -5.2911 5.1820 4.7899 C 0 0 0 0 0 0 -5.1198 6.3981 5.4797 C 0 0 0 0 0 0 -5.8143 7.5464 5.0501 C 0 0 0 0 0 0 -6.6710 7.4773 3.9304 C 0 0 0 0 0 0 -6.8352 6.2559 3.2422 C 0 0 0 0 0 0 -6.1413 5.1064 3.6699 C 0 0 0 0 0 0 -7.4199 8.7122 3.4731 C 0 0 0 0 0 0 0.7824 0.2560 0.1478 H 0 0 0 0 0 0 1.2412 1.9360 -0.0999 H 0 0 0 0 0 0 -0.1898 1.2801 -0.8956 H 0 0 0 0 0 0 -1.2937 0.9641 1.3386 H 0 0 0 0 0 0 0.1409 1.5362 2.1385 H 0 0 0 0 0 0 -2.7483 2.6637 -0.0773 H 0 0 0 0 0 0 -2.3778 4.3804 0.0627 H 0 0 0 0 0 0 -1.3986 3.3447 -0.9548 H 0 0 0 0 0 0 -2.0609 5.6400 6.3836 H 0 0 0 0 0 0 -3.3290 1.7561 1.4970 H 0 0 0 0 0 0 -4.4042 1.8446 2.8142 H 0 0 0 0 0 0 -4.4635 6.4436 6.3370 H 0 0 0 0 0 0 -5.6873 8.4778 5.5840 H 0 0 0 0 0 0 -7.4923 6.1954 2.3861 H 0 0 0 0 0 0 -6.2555 4.1668 3.1483 H 0 0 0 0 0 0 -8.3781 8.7838 3.9885 H 0 0 0 0 0 0 -6.8480 9.6162 3.6853 H 0 0 0 0 0 0 -7.6093 8.6802 2.3997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC01933353 > 3_R_6_2_5_4 > 2.39226 > 0.000129176 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933353-927 $$$$ ZINC01933411 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3664 1.2380 0.0260 C 0 0 0 0 0 0 -0.4866 1.6467 1.2343 C 0 0 0 0 0 0 -0.9729 3.1093 1.1817 C 0 0 1 0 0 0 -0.1081 3.7314 0.9797 H 0 0 0 0 0 0 -1.9058 3.4152 -0.0080 C 0 0 0 0 0 0 -1.5326 3.5272 2.4770 N 0 0 0 0 0 0 -0.8936 4.3470 3.4260 C 0 0 0 0 0 0 -1.8119 4.5449 4.4987 C 0 0 0 0 0 0 -1.3969 5.3984 5.5507 C 0 0 0 0 0 0 -0.1795 5.9866 5.5262 N 0 0 0 0 0 0 0.6893 5.7685 4.5376 N 0 0 0 0 0 0 1.1926 3.9667 2.0747 H 0 0 0 0 0 0 0.3763 4.9663 3.5027 C 0 0 0 0 0 0 1.3420 4.7563 2.5664 O 0 0 0 0 0 0 -2.9753 3.7738 4.2054 C 0 0 0 0 0 0 -2.7767 3.1563 3.0053 C 0 0 0 0 0 0 -3.6083 2.2856 2.3217 N 0 0 0 0 0 0 -4.3729 3.7777 5.2771 S 0 0 0 0 0 0 -5.1844 2.6010 4.9262 O 0 0 0 0 0 0 -3.8691 3.9631 6.6463 O 0 0 0 0 0 0 -5.2572 5.2504 4.7757 C 0 0 0 0 0 0 -5.0629 6.4587 5.4744 C 0 0 0 0 0 0 -5.7309 7.6245 5.0484 C 0 0 0 0 0 0 -6.5831 7.5776 3.9260 C 0 0 0 0 0 0 -6.7698 6.3676 3.2266 C 0 0 0 0 0 0 -6.1028 5.2002 3.6500 C 0 0 0 0 0 0 0.7323 0.2171 0.1405 H 0 0 0 0 0 0 1.2350 1.8871 -0.0888 H 0 0 0 0 0 0 -0.2055 1.2743 -0.9013 H 0 0 0 0 0 0 -1.3349 0.9670 1.3214 H 0 0 0 0 0 0 0.1072 1.4958 2.1374 H 0 0 0 0 0 0 -2.7349 2.7148 -0.0908 H 0 0 0 0 0 0 -2.3225 4.4204 0.0671 H 0 0 0 0 0 0 -1.3616 3.3690 -0.9517 H 0 0 0 0 0 0 -2.0236 5.6161 6.4021 H 0 0 0 0 0 0 -3.3495 1.8082 1.4717 H 0 0 0 0 0 0 -4.4324 1.9105 2.7813 H 0 0 0 0 0 0 -4.4099 6.4845 6.3351 H 0 0 0 0 0 0 -5.5906 8.5536 5.5829 H 0 0 0 0 0 0 -7.0958 8.4725 3.6015 H 0 0 0 0 0 0 -7.4238 6.3352 2.3667 H 0 0 0 0 0 0 -6.2339 4.2666 3.1215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01933411 > 3_R_6_2_5_4 > 4.84828 > 0.000100702 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933411-928 $$$$ ZINC01933411 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.3664 1.2380 0.0260 C 0 0 0 0 0 0 -0.4866 1.6467 1.2343 C 0 0 0 0 0 0 -0.9729 3.1093 1.1817 C 0 0 1 0 0 0 -0.1081 3.7314 0.9797 H 0 0 0 0 0 0 -1.9058 3.4152 -0.0080 C 0 0 0 0 0 0 -1.5326 3.5272 2.4770 N 0 0 0 0 0 0 -0.8936 4.3470 3.4260 C 0 0 0 0 0 0 -1.8119 4.5449 4.4987 C 0 0 0 0 0 0 -1.3969 5.3984 5.5507 C 0 0 0 0 0 0 -0.1795 5.9866 5.5262 N 0 0 0 0 0 0 0.6893 5.7685 4.5376 N 0 0 0 0 0 0 1.1926 3.9667 2.0747 H 0 0 0 0 0 0 0.3763 4.9663 3.5027 C 0 0 0 0 0 0 1.3420 4.7563 2.5664 O 0 0 0 0 0 0 -2.9753 3.7738 4.2054 C 0 0 0 0 0 0 -2.7767 3.1563 3.0053 C 0 0 0 0 0 0 -3.6083 2.2856 2.3217 N 0 0 0 0 0 0 -4.3729 3.7777 5.2771 S 0 0 0 0 0 0 -5.1844 2.6010 4.9262 O 0 0 0 0 0 0 -3.8691 3.9631 6.6463 O 0 0 0 0 0 0 -5.2572 5.2504 4.7757 C 0 0 0 0 0 0 -5.0629 6.4587 5.4744 C 0 0 0 0 0 0 -5.7309 7.6245 5.0484 C 0 0 0 0 0 0 -6.5831 7.5776 3.9260 C 0 0 0 0 0 0 -6.7698 6.3676 3.2266 C 0 0 0 0 0 0 -6.1028 5.2002 3.6500 C 0 0 0 0 0 0 0.7323 0.2171 0.1405 H 0 0 0 0 0 0 1.2350 1.8871 -0.0888 H 0 0 0 0 0 0 -0.2055 1.2743 -0.9013 H 0 0 0 0 0 0 -1.3349 0.9670 1.3214 H 0 0 0 0 0 0 0.1072 1.4958 2.1374 H 0 0 0 0 0 0 -2.7349 2.7148 -0.0908 H 0 0 0 0 0 0 -2.3225 4.4204 0.0671 H 0 0 0 0 0 0 -1.3616 3.3690 -0.9517 H 0 0 0 0 0 0 -2.0236 5.6161 6.4021 H 0 0 0 0 0 0 -3.3495 1.8082 1.4717 H 0 0 0 0 0 0 -4.4324 1.9105 2.7813 H 0 0 0 0 0 0 -4.4099 6.4845 6.3351 H 0 0 0 0 0 0 -5.5906 8.5536 5.5829 H 0 0 0 0 0 0 -7.0958 8.4725 3.6015 H 0 0 0 0 0 0 -7.4238 6.3352 2.3667 H 0 0 0 0 0 0 -6.2339 4.2666 3.1215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01933411 > 3_R_6_2_5_4 > 4.84828 > 0.000100702 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC01933411-929 $$$$ ZINC01933412 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2489 1.2111 -0.3065 C 0 0 0 0 0 0 -0.8412 1.6328 1.0448 C 0 0 0 0 0 0 -0.5564 3.1031 1.4130 C 0 0 2 0 0 0 -0.8388 3.7113 0.5610 H 0 0 0 0 0 0 0.9422 3.4246 1.5871 C 0 0 0 0 0 0 -1.3755 3.5293 2.5589 N 0 0 0 0 0 0 -2.5256 4.3383 2.4955 C 0 0 0 0 0 0 -2.9662 4.5504 3.8348 C 0 0 0 0 0 0 -4.0882 5.3966 4.0158 C 0 0 0 0 0 0 -4.7052 5.9652 2.9553 N 0 0 0 0 0 0 -4.3105 5.7337 1.7022 N 0 0 0 0 0 0 -2.4523 3.9252 0.0162 H 0 0 0 0 0 0 -3.2566 4.9370 1.4423 C 0 0 0 0 0 0 -2.9570 4.7120 0.1336 O 0 0 0 0 0 0 -2.1042 3.7983 4.6864 C 0 0 0 0 0 0 -1.1769 3.1782 3.9011 C 0 0 0 0 0 0 -0.1529 2.3214 4.2677 N 0 0 0 0 0 0 -2.2932 3.8241 6.4373 S 0 0 0 0 0 0 -3.7263 4.0006 6.7163 O 0 0 0 0 0 0 -1.5612 2.6608 6.9638 O 0 0 0 0 0 0 -1.4182 5.3112 6.9120 C 0 0 0 0 0 0 -0.0167 5.2751 7.0494 C 0 0 0 0 0 0 0.6816 6.4533 7.3831 C 0 0 0 0 0 0 -0.0236 7.6598 7.5711 C 0 0 0 0 0 0 -1.4258 7.6924 7.4264 C 0 0 0 0 0 0 -2.1267 6.5158 7.0931 C 0 0 0 0 0 0 -0.5279 0.1843 -0.5457 H 0 0 0 0 0 0 0.8403 1.2570 -0.3006 H 0 0 0 0 0 0 -0.6081 1.8461 -1.1168 H 0 0 0 0 0 0 -1.9200 1.4720 1.0092 H 0 0 0 0 0 0 -0.4686 0.9668 1.8237 H 0 0 0 0 0 0 1.4501 2.7377 2.2618 H 0 0 0 0 0 0 1.4658 3.3701 0.6323 H 0 0 0 0 0 0 1.0858 4.4363 1.9685 H 0 0 0 0 0 0 -4.4916 5.6239 4.9908 H 0 0 0 0 0 0 0.4427 1.8403 3.6112 H 0 0 0 0 0 0 -0.1138 1.9593 5.2157 H 0 0 0 0 0 0 0.5112 4.3441 6.8991 H 0 0 0 0 0 0 1.7564 6.4319 7.4949 H 0 0 0 0 0 0 0.5123 8.5630 7.8282 H 0 0 0 0 0 0 -1.9634 8.6189 7.5720 H 0 0 0 0 0 0 -3.2016 6.5307 6.9826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01933412 > 3_S_6_2_5_4 > 4.84813 > 9.36855e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01933412-930 $$$$ ZINC01933412 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2489 1.2111 -0.3065 C 0 0 0 0 0 0 -0.8412 1.6328 1.0448 C 0 0 0 0 0 0 -0.5564 3.1031 1.4130 C 0 0 2 0 0 0 -0.8388 3.7113 0.5610 H 0 0 0 0 0 0 0.9422 3.4246 1.5871 C 0 0 0 0 0 0 -1.3755 3.5293 2.5589 N 0 0 0 0 0 0 -2.5256 4.3383 2.4955 C 0 0 0 0 0 0 -2.9662 4.5504 3.8348 C 0 0 0 0 0 0 -4.0882 5.3966 4.0158 C 0 0 0 0 0 0 -4.7052 5.9652 2.9553 N 0 0 0 0 0 0 -4.3105 5.7337 1.7022 N 0 0 0 0 0 0 -2.4523 3.9252 0.0162 H 0 0 0 0 0 0 -3.2566 4.9370 1.4423 C 0 0 0 0 0 0 -2.9570 4.7120 0.1336 O 0 0 0 0 0 0 -2.1042 3.7983 4.6864 C 0 0 0 0 0 0 -1.1769 3.1782 3.9011 C 0 0 0 0 0 0 -0.1529 2.3214 4.2677 N 0 0 0 0 0 0 -2.2932 3.8241 6.4373 S 0 0 0 0 0 0 -3.7263 4.0006 6.7163 O 0 0 0 0 0 0 -1.5612 2.6608 6.9638 O 0 0 0 0 0 0 -1.4182 5.3112 6.9120 C 0 0 0 0 0 0 -0.0167 5.2751 7.0494 C 0 0 0 0 0 0 0.6816 6.4533 7.3831 C 0 0 0 0 0 0 -0.0236 7.6598 7.5711 C 0 0 0 0 0 0 -1.4258 7.6924 7.4264 C 0 0 0 0 0 0 -2.1267 6.5158 7.0931 C 0 0 0 0 0 0 -0.5279 0.1843 -0.5457 H 0 0 0 0 0 0 0.8403 1.2570 -0.3006 H 0 0 0 0 0 0 -0.6081 1.8461 -1.1168 H 0 0 0 0 0 0 -1.9200 1.4720 1.0092 H 0 0 0 0 0 0 -0.4686 0.9668 1.8237 H 0 0 0 0 0 0 1.4501 2.7377 2.2618 H 0 0 0 0 0 0 1.4658 3.3701 0.6323 H 0 0 0 0 0 0 1.0858 4.4363 1.9685 H 0 0 0 0 0 0 -4.4916 5.6239 4.9908 H 0 0 0 0 0 0 0.4427 1.8403 3.6112 H 0 0 0 0 0 0 -0.1138 1.9593 5.2157 H 0 0 0 0 0 0 0.5112 4.3441 6.8991 H 0 0 0 0 0 0 1.7564 6.4319 7.4949 H 0 0 0 0 0 0 0.5123 8.5630 7.8282 H 0 0 0 0 0 0 -1.9634 8.6189 7.5720 H 0 0 0 0 0 0 -3.2016 6.5307 6.9826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC01933412 > 3_S_6_2_5_4 > 4.84813 > 9.36855e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC01933412-931 $$$$ ZINC01943942 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 6.5610 9.4991 3.1614 C 0 0 0 0 0 0 6.3855 8.3442 4.1332 C 0 0 0 0 0 0 7.1951 8.3123 5.2868 C 0 0 0 0 0 0 7.0808 7.2579 6.2072 C 0 0 0 0 0 0 6.1564 6.2249 5.9811 C 0 0 0 0 0 0 5.3250 6.2437 4.8361 C 0 0 0 0 0 0 5.4390 7.3103 3.9045 C 0 0 0 0 0 0 4.5445 7.3322 2.6676 C 0 0 0 0 0 0 4.4058 5.1954 4.5529 N 0 0 0 0 0 0 3.8416 4.3015 5.3817 C 0 0 0 0 0 0 3.9579 4.2984 6.6057 O 0 0 0 0 0 0 2.9238 3.3239 4.7039 C 0 0 0 0 0 0 1.7605 2.8784 5.3660 C 0 0 0 0 0 0 0.8930 1.9531 4.7530 C 0 0 0 0 0 0 1.1812 1.4456 3.4618 C 0 0 0 0 0 0 2.3537 1.8796 2.8121 C 0 0 0 0 0 0 3.2220 2.8050 3.4234 C 0 0 0 0 0 0 0.4015 0.5353 2.7793 O 0 0 0 0 0 0 -0.8294 0.0768 3.3489 C 0 0 1 0 0 0 -0.7058 -0.1622 4.4051 H 0 0 0 0 0 0 -1.9301 1.1382 3.1563 C 0 0 0 0 0 0 -1.2189 -1.2505 2.6760 C 0 0 0 0 0 0 -2.3480 -1.7208 2.8188 O 0 0 0 0 0 0 -0.2773 -1.8621 1.9458 N 0 0 0 0 0 0 -0.5318 -3.0785 1.3124 N 0 0 0 0 0 0 6.7430 9.1296 2.1520 H 0 0 0 0 0 0 5.6706 10.1282 3.1519 H 0 0 0 0 0 0 7.4080 10.1276 3.4380 H 0 0 0 0 0 0 7.9151 9.0964 5.4728 H 0 0 0 0 0 0 7.7078 7.2357 7.0865 H 0 0 0 0 0 0 6.1093 5.4196 6.6990 H 0 0 0 0 0 0 3.5186 7.0674 2.9244 H 0 0 0 0 0 0 4.4927 8.3113 2.1954 H 0 0 0 0 0 0 4.9123 6.6218 1.9271 H 0 0 0 0 0 0 4.0868 5.1402 3.6012 H 0 0 0 0 0 0 1.5314 3.2521 6.3548 H 0 0 0 0 0 0 0.0143 1.6538 5.3025 H 0 0 0 0 0 0 2.5927 1.4912 1.8328 H 0 0 0 0 0 0 4.1237 3.0974 2.9049 H 0 0 0 0 0 0 -2.1024 1.3339 2.0976 H 0 0 0 0 0 0 -1.6709 2.0848 3.6278 H 0 0 0 0 0 0 -2.8750 0.8067 3.5887 H 0 0 0 0 0 0 0.6326 -1.4284 1.8581 H 0 0 0 0 0 0 -1.2823 -3.5415 1.8269 H 0 0 0 0 0 0 -0.8869 -2.8953 0.3757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC01943942 > 19_S_18_22_21_20 > 12.9094 > 7.71916e-05 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC01943942-932 $$$$ ZINC01966570 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.7071 0.1405 -3.8285 C 0 0 0 0 0 0 4.1335 -0.5424 -2.5592 C 0 0 0 0 0 0 5.0461 -1.5722 -2.5095 C 0 0 0 0 0 0 5.3072 -2.1296 -0.8742 S 0 0 0 0 0 0 4.1782 -0.9678 -0.2447 C 0 0 0 0 0 0 3.6454 -0.2081 -1.2527 C 0 0 0 0 0 0 2.6547 0.8319 -0.8492 C 0 0 0 0 0 0 2.0752 1.5549 -1.6654 O 0 0 0 0 0 0 2.4255 0.9070 0.4862 N 0 0 0 0 0 0 3.0492 0.0338 1.4128 C 0 0 0 0 0 0 3.9130 -0.8921 1.1050 N 0 0 0 0 0 0 1.5420 1.9493 1.0278 C 0 0 0 0 0 0 0.1829 1.3552 1.3785 C 0 0 0 0 0 0 0.0259 0.7973 2.4620 O 0 0 0 0 0 0 -0.7748 1.4651 0.4475 N 0 0 0 0 0 0 -2.0269 0.9780 0.6021 N 0 0 0 0 0 0 -2.8383 1.0943 -0.3884 C 0 0 0 0 0 0 -4.2335 0.6048 -0.3518 C 0 0 0 0 0 0 -5.0158 0.8010 -1.5133 C 0 0 0 0 0 0 -6.3545 0.3675 -1.5679 C 0 0 0 0 0 0 -6.9308 -0.2710 -0.4558 C 0 0 0 0 0 0 -6.1666 -0.4743 0.7073 C 0 0 0 0 0 0 -4.8268 -0.0438 0.7694 C 0 0 0 0 0 0 -4.1471 -0.2764 1.9318 O 0 0 0 0 0 0 5.7799 -2.2111 -3.6427 C 0 0 0 0 0 0 3.9143 1.2100 -3.7864 H 0 0 0 0 0 0 4.2182 -0.2529 -4.7063 H 0 0 0 0 0 0 2.6366 0.0211 -3.9961 H 0 0 0 0 0 0 2.7464 0.2009 2.4484 H 0 0 0 0 0 0 1.4190 2.7966 0.3510 H 0 0 0 0 0 0 1.9766 2.3749 1.9339 H 0 0 0 0 0 0 -0.5636 1.8982 -0.4413 H 0 0 0 0 0 0 -2.5007 1.5730 -1.3093 H 0 0 0 0 0 0 -4.5935 1.2891 -2.3798 H 0 0 0 0 0 0 -6.9395 0.5246 -2.4630 H 0 0 0 0 0 0 -7.9575 -0.6060 -0.4916 H 0 0 0 0 0 0 -6.6095 -0.9655 1.5618 H 0 0 0 0 0 0 -3.2493 0.0387 1.8845 H 0 0 0 0 0 0 6.4316 -3.0109 -3.2899 H 0 0 0 0 0 0 5.0834 -2.6425 -4.3617 H 0 0 0 0 0 0 6.4004 -1.4817 -4.1633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 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 29 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 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC01966570 > -8.30376 > 9.21375e-05 > 1 > ZINC01966570-933 $$$$ ZINC02032655 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 11.7241 0.8626 -1.4130 C 0 0 0 0 0 0 10.8530 0.8434 -0.1518 C 0 0 0 0 0 0 9.3529 0.8255 -0.4744 C 0 0 0 0 0 0 8.4824 0.8063 0.7951 C 0 0 0 0 0 0 7.0513 0.7892 0.4752 N 0 0 0 0 0 0 6.3003 1.8996 0.3121 C 0 0 0 0 0 0 6.6742 3.0714 0.3962 O 0 0 0 0 0 0 4.9114 1.4484 -0.0081 C 0 0 0 0 0 0 4.9296 0.0794 -0.0162 C 0 0 0 0 0 0 6.3300 -0.3386 0.2986 C 0 0 0 0 0 0 6.7349 -1.5010 0.3686 O 0 0 0 0 0 0 3.7752 -0.6848 -0.2825 C 0 0 0 0 0 0 2.5517 0.0139 -0.5665 C 0 0 0 0 0 0 2.5326 1.4575 -0.5578 C 0 0 0 0 0 0 3.7372 2.1849 -0.2651 C 0 0 0 0 0 0 3.7888 3.5292 -0.2101 N 0 0 0 0 0 0 1.2395 2.1882 -0.8533 C 0 0 0 0 0 0 1.1922 3.3757 -1.1845 O 0 0 0 0 0 0 -0.0162 1.4093 -0.6995 C 0 0 0 0 0 0 -1.2502 2.0900 -0.5695 C 0 0 0 0 0 0 -2.4540 1.3717 -0.4412 C 0 0 0 0 0 0 -2.4353 -0.0342 -0.4498 C 0 0 0 0 0 0 -1.2129 -0.7186 -0.5866 C 0 0 0 0 0 0 0.0025 -0.0039 -0.7082 C 0 0 0 0 0 0 1.2785 -0.7473 -0.8712 C 0 0 0 0 0 0 1.2627 -1.9315 -1.2167 O 0 0 0 0 0 0 3.8625 -2.0278 -0.2436 N 0 0 0 0 0 0 12.7832 0.8751 -1.1539 H 0 0 0 0 0 0 11.5451 -0.0180 -2.0309 H 0 0 0 0 0 0 11.5217 1.7455 -2.0202 H 0 0 0 0 0 0 11.0868 1.7165 0.4592 H 0 0 0 0 0 0 11.1100 -0.0305 0.4487 H 0 0 0 0 0 0 9.1275 -0.0487 -1.0877 H 0 0 0 0 0 0 9.1043 1.7007 -1.0771 H 0 0 0 0 0 0 8.7091 1.6764 1.4143 H 0 0 0 0 0 0 8.7322 -0.0649 1.4038 H 0 0 0 0 0 0 3.0122 4.0887 -0.5549 H 0 0 0 0 0 0 4.6700 4.0217 -0.0943 H 0 0 0 0 0 0 -1.2786 3.1715 -0.5688 H 0 0 0 0 0 0 -3.3916 1.9000 -0.3410 H 0 0 0 0 0 0 -3.3586 -0.5884 -0.3561 H 0 0 0 0 0 0 -1.2126 -1.8004 -0.5990 H 0 0 0 0 0 0 3.1010 -2.6035 -0.5954 H 0 0 0 0 0 0 4.7565 -2.4981 -0.1336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02032655 > 114.343 > 5.34897e-05 > 1 > ZINC02032655-934 $$$$ ZINC02055809 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -3.6533 3.6918 -7.1378 C 0 0 0 0 0 0 -3.5242 3.8024 -5.6177 C 0 0 0 0 0 0 -2.7228 2.7238 -5.1581 O 0 0 0 0 0 0 -2.4755 2.6213 -3.8071 C 0 0 0 0 0 0 -1.6906 1.5309 -3.3850 C 0 0 0 0 0 0 -1.3847 1.3443 -2.0237 C 0 0 0 0 0 0 -1.8555 2.2570 -1.0593 C 0 0 0 0 0 0 -2.6514 3.3464 -1.4723 C 0 0 0 0 0 0 -2.9585 3.5303 -2.8340 C 0 0 0 0 0 0 -1.5392 2.0646 0.2327 N 0 0 0 0 0 0 -1.3100 3.2327 1.4798 S 0 0 0 0 0 0 -2.6482 3.7641 1.7784 O 0 0 0 0 0 0 -0.5200 2.5360 2.5042 O 0 0 0 0 0 0 -0.3076 4.5047 0.6974 C 0 0 0 0 0 0 -0.8872 5.7890 0.4972 C 0 0 0 0 0 0 -0.1683 6.8328 -0.1403 C 0 0 0 0 0 0 1.1434 6.5723 -0.5801 C 0 0 0 0 0 0 1.6558 5.3035 -0.3584 C 0 0 0 0 0 0 1.0157 4.2286 0.2633 C 0 0 0 0 0 0 1.7926 3.0449 0.3473 C 0 0 0 0 0 0 3.1144 3.0016 -0.1741 C 0 0 0 0 0 0 3.6961 4.1370 -0.7938 C 0 0 0 0 0 0 2.9319 5.3150 -0.8803 C 0 0 0 0 0 0 3.2295 6.6571 -1.4545 C 0 0 0 0 0 0 4.2700 7.0131 -1.9987 O 0 0 0 0 0 0 2.1083 7.3714 -1.2406 N 0 0 0 0 0 0 -4.1199 2.7483 -7.4215 H 0 0 0 0 0 0 -4.2628 4.5017 -7.5386 H 0 0 0 0 0 0 -2.6750 3.7387 -7.6165 H 0 0 0 0 0 0 -4.5147 3.7626 -5.1617 H 0 0 0 0 0 0 -3.0642 4.7570 -5.3574 H 0 0 0 0 0 0 -1.3198 0.8296 -4.1180 H 0 0 0 0 0 0 -0.7775 0.4990 -1.7350 H 0 0 0 0 0 0 -3.0478 4.0451 -0.7505 H 0 0 0 0 0 0 -3.5720 4.3754 -3.1043 H 0 0 0 0 0 0 -1.1603 1.1641 0.4742 H 0 0 0 0 0 0 -1.8969 5.9683 0.8374 H 0 0 0 0 0 0 -0.6223 7.8026 -0.2848 H 0 0 0 0 0 0 1.3871 2.1608 0.8169 H 0 0 0 0 0 0 3.6878 2.0888 -0.0948 H 0 0 0 0 0 0 4.7011 4.1085 -1.1911 H 0 0 0 0 0 0 1.9735 8.3324 -1.5095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC02055809 > 28.6694 > 8.2795e-05 > 1 > ZINC02055809-935 $$$$ ZINC02064738 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.5061 10.0001 -2.5470 C 0 0 0 0 0 0 8.0893 9.7283 -1.2306 C 0 0 0 0 0 0 6.7309 9.4786 -0.9548 C 0 0 0 0 0 0 5.7723 9.5062 -1.9974 C 0 0 0 0 0 0 6.2031 9.7685 -3.3163 C 0 0 0 0 0 0 7.5618 10.0180 -3.5901 C 0 0 0 0 0 0 4.3874 9.2452 -1.8062 N 0 0 0 0 0 0 3.6636 9.2706 -0.6727 C 0 0 0 0 0 0 4.1042 9.5783 0.4319 O 0 0 0 0 0 0 2.1854 8.9129 -0.8112 C 0 0 0 0 0 0 1.6750 8.0199 0.3411 C 0 0 1 0 0 0 1.9095 8.4593 1.3118 H 0 0 0 0 0 0 0.1768 7.8017 0.2629 C 0 0 0 0 0 0 -0.3318 6.6541 0.1539 N 0 0 0 0 0 0 0.7183 5.6804 0.1427 C 0 0 0 0 0 0 0.4229 4.4341 0.0383 N 0 0 0 0 0 0 1.4362 3.5343 0.0363 N 0 0 0 0 0 0 1.1839 2.1719 -0.0836 C 0 0 0 0 0 0 0.0092 1.5571 -0.2142 C 0 0 0 0 0 0 0.1545 0.0633 -0.3136 C 0 0 0 0 0 0 1.6810 -0.1715 -0.2242 C 0 0 0 0 0 0 2.3450 1.2167 -0.0689 C 0 0 0 0 0 0 2.3684 6.3542 0.2714 S 0 0 0 0 0 0 -0.6108 8.9190 0.3105 O 0 0 0 0 0 0 9.5490 10.1918 -2.7555 H 0 0 0 0 0 0 8.8118 9.7086 -0.4277 H 0 0 0 0 0 0 6.4514 9.2612 0.0651 H 0 0 0 0 0 0 5.4954 9.7878 -4.1321 H 0 0 0 0 0 0 7.8805 10.2238 -4.6017 H 0 0 0 0 0 0 3.8696 9.0481 -2.6469 H 0 0 0 0 0 0 1.9950 8.4288 -1.7698 H 0 0 0 0 0 0 1.6351 9.8545 -0.8227 H 0 0 0 0 0 0 2.3777 3.9009 0.1406 H 0 0 0 0 0 0 -0.9515 2.0511 -0.2464 H 0 0 0 0 0 0 -0.3795 -0.4210 0.5047 H 0 0 0 0 0 0 -0.2570 -0.2929 -1.2585 H 0 0 0 0 0 0 1.9231 -0.8119 0.6249 H 0 0 0 0 0 0 2.0455 -0.6741 -1.1210 H 0 0 0 0 0 0 2.8925 1.2955 0.8710 H 0 0 0 0 0 0 3.0269 1.4294 -0.8930 H 0 0 0 0 0 0 -1.4880 8.5672 0.2763 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02064738 > 11_S_23_13_10_12 > -13.0123 > 0.000107873 > 1 > 11_S_23_13_10_12 > 11_S_23_13_10_12 > ZINC02064738-936 $$$$ ZINC02064740 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0922 1.1490 0.5276 C 0 0 0 0 0 0 0.5647 2.0801 1.4710 C 0 0 0 0 0 0 0.3020 3.4531 1.2999 C 0 0 0 0 0 0 -0.4412 3.9096 0.1896 C 0 0 0 0 0 0 -0.9035 2.9671 -0.7614 C 0 0 0 0 0 0 -0.6397 1.5944 -0.5887 C 0 0 0 0 0 0 -0.6488 5.3124 0.0801 N 0 0 0 0 0 0 -1.5504 5.9865 -0.6562 C 0 0 0 0 0 0 -2.3840 5.4649 -1.3922 O 0 0 0 0 0 0 -1.5121 7.5086 -0.5372 C 0 0 0 0 0 0 -2.9192 8.1357 -0.4250 C 0 0 2 0 0 0 -3.5664 7.7955 -1.2347 H 0 0 0 0 0 0 -2.8645 9.6504 -0.4583 C 0 0 0 0 0 0 -3.2950 10.3608 0.4891 N 0 0 0 0 0 0 -3.8232 9.5045 1.5083 C 0 0 0 0 0 0 -4.3189 10.0228 2.5746 N 0 0 0 0 0 0 -4.8188 9.1890 3.5187 N 0 0 0 0 0 0 -5.3585 9.6863 4.7000 C 0 0 0 0 0 0 -5.4655 10.9558 5.0899 C 0 0 0 0 0 0 -6.1134 11.0855 6.4411 C 0 0 0 0 0 0 -6.4059 9.6247 6.8582 C 0 0 0 0 0 0 -5.9117 8.7170 5.7075 C 0 0 0 0 0 0 -3.7103 7.7567 1.1533 S 0 0 0 0 0 0 -2.3152 10.2216 -1.5732 O 0 0 0 0 0 0 0.2928 0.0951 0.6576 H 0 0 0 0 0 0 1.1293 1.7402 2.3272 H 0 0 0 0 0 0 0.6736 4.1500 2.0369 H 0 0 0 0 0 0 -1.4569 3.2714 -1.6371 H 0 0 0 0 0 0 -0.9996 0.8834 -1.3182 H 0 0 0 0 0 0 -0.0685 5.8777 0.6780 H 0 0 0 0 0 0 -0.8985 7.8143 0.3110 H 0 0 0 0 0 0 -1.0113 7.8793 -1.4323 H 0 0 0 0 0 0 -4.7955 8.1945 3.3136 H 0 0 0 0 0 0 -5.1343 11.8120 4.5194 H 0 0 0 0 0 0 -5.4353 11.5792 7.1379 H 0 0 0 0 0 0 -7.0266 11.6765 6.3643 H 0 0 0 0 0 0 -5.8917 9.3806 7.7886 H 0 0 0 0 0 0 -7.4729 9.4802 7.0323 H 0 0 0 0 0 0 -6.7293 8.1402 5.2735 H 0 0 0 0 0 0 -5.1353 8.0293 6.0445 H 0 0 0 0 0 0 -2.4014 11.1485 -1.4066 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02064740 > 11_R_23_13_10_12 > -13.0004 > 0.00011957 > 1 > 11_R_23_13_10_12 > 11_R_23_13_10_12 > ZINC02064740-937 $$$$ ZINC02089039 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.2032 3.7874 0.2709 C 0 0 0 0 0 0 -1.8646 3.5764 -0.4383 C 0 0 0 0 0 0 -1.6257 2.1803 -0.5281 O 0 0 0 0 0 0 -0.4611 1.7457 -1.1253 C 0 0 0 0 0 0 0.5158 2.6117 -1.6797 C 0 0 0 0 0 0 1.6818 2.0883 -2.2719 C 0 0 0 0 0 0 1.8849 0.6972 -2.3201 C 0 0 0 0 0 0 0.9168 -0.1636 -1.7697 C 0 0 0 0 0 0 -0.2481 0.3502 -1.1766 C 0 0 0 0 0 0 -1.1903 -0.4881 -0.6210 O 0 0 0 0 0 0 -1.2279 -1.8603 -0.8096 C 0 0 0 0 0 0 -2.3216 -2.4376 -0.4754 N 0 0 0 0 0 0 -2.6075 -3.7834 -0.6841 C 0 0 0 0 0 0 -2.9720 -4.2504 -1.9660 C 0 0 0 0 0 0 -3.2777 -5.6112 -2.1636 C 0 0 0 0 0 0 -3.2351 -6.5102 -1.0780 C 0 0 0 0 0 0 -2.8992 -6.0400 0.2080 C 0 0 0 0 0 0 -2.5964 -4.6786 0.4051 C 0 0 0 0 0 0 -3.5412 -7.9167 -1.2845 C 0 0 0 0 0 0 -3.7847 -9.0355 -1.4509 N 0 0 0 0 0 0 0.0721 -2.4291 -1.3675 C 0 0 0 0 0 0 1.0480 -1.6071 -1.8089 C 0 0 0 0 0 0 0.3471 -3.8602 -1.4872 C 0 0 0 0 0 0 0.3929 -4.6690 -0.5688 O 0 0 0 0 0 0 0.6313 -4.2549 -2.7285 N 0 0 0 0 0 0 -3.4340 4.8484 0.3654 H 0 0 0 0 0 0 -4.0152 3.3140 -0.2814 H 0 0 0 0 0 0 -3.1851 3.3563 1.2721 H 0 0 0 0 0 0 -1.0690 4.0642 0.1271 H 0 0 0 0 0 0 -1.9027 4.0217 -1.4337 H 0 0 0 0 0 0 0.3945 3.6837 -1.6619 H 0 0 0 0 0 0 2.4203 2.7569 -2.6905 H 0 0 0 0 0 0 2.7788 0.2993 -2.7783 H 0 0 0 0 0 0 -3.0176 -3.5649 -2.7994 H 0 0 0 0 0 0 -3.5483 -5.9624 -3.1490 H 0 0 0 0 0 0 -2.8678 -6.7202 1.0469 H 0 0 0 0 0 0 -2.3349 -4.3243 1.3917 H 0 0 0 0 0 0 1.9785 -2.0028 -2.1915 H 0 0 0 0 0 0 0.5921 -3.6071 -3.4974 H 0 0 0 0 0 0 0.8394 -5.2315 -2.8652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02089039 > 31.6752 > 5.85807e-05 > 1 > ZINC02089039-938 $$$$ ZINC02090285 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.2792 5.8073 -2.3904 C 0 0 0 0 0 0 1.7978 4.9684 -1.2157 C 0 0 0 0 0 0 1.2748 3.7193 -1.2587 C 0 0 0 0 0 0 0.8489 2.9682 0.0263 C 0 0 1 0 0 0 -0.6338 2.6123 -0.0000 C 0 0 0 0 0 0 -1.7368 3.4839 -0.0606 C 0 0 0 0 0 0 -3.0311 2.9166 -0.0868 C 0 0 0 0 0 0 -3.2062 1.5108 -0.0516 C 0 0 0 0 0 0 -2.0902 0.6463 0.0106 C 0 0 0 0 0 0 -0.8152 1.2343 0.0337 C 0 0 0 0 0 0 0.4311 0.6117 0.0838 N 0 0 0 0 0 0 1.4124 1.5207 0.0920 C 0 0 0 0 0 0 2.6107 1.2584 0.1521 O 0 0 0 0 0 0 1.2000 3.8131 1.2773 C 0 0 0 0 0 0 1.7178 5.0688 1.1643 C 0 0 0 0 0 0 1.9397 5.6658 -0.0463 O 0 0 0 0 0 0 2.0683 5.9338 2.1853 N 0 0 0 0 0 0 1.0387 3.1367 2.6156 C 0 0 0 0 0 0 0.1809 2.2878 2.8661 O 0 0 0 0 0 0 1.9369 3.5398 3.5424 O 0 0 0 0 0 0 1.9268 2.9384 4.8262 C 0 0 0 0 0 0 1.2785 2.9806 -2.5608 C 0 0 0 0 0 0 2.2036 3.0146 -3.3747 O 0 0 0 0 0 0 0.1724 2.2466 -2.7484 O 0 0 0 0 0 0 0.0454 1.4451 -3.9062 C 0 0 0 0 0 0 -1.2714 0.7009 -3.8781 C 0 0 0 0 0 0 -2.2268 0.8132 -4.8135 C 0 0 0 0 0 0 2.4327 6.8435 -2.0883 H 0 0 0 0 0 0 3.2275 5.4240 -2.7684 H 0 0 0 0 0 0 1.5516 5.8008 -3.2023 H 0 0 0 0 0 0 -1.5975 4.5551 -0.0869 H 0 0 0 0 0 0 -3.8960 3.5626 -0.1328 H 0 0 0 0 0 0 -4.2033 1.0958 -0.0703 H 0 0 0 0 0 0 -2.2185 -0.4256 0.0398 H 0 0 0 0 0 0 0.5650 -0.3839 0.1480 H 0 0 0 0 0 0 2.2252 5.5490 3.1086 H 0 0 0 0 0 0 2.6184 6.7521 1.9664 H 0 0 0 0 0 0 0.9708 3.1032 5.3250 H 0 0 0 0 0 0 2.0995 1.8638 4.7518 H 0 0 0 0 0 0 2.7140 3.3678 5.4455 H 0 0 0 0 0 0 0.1024 2.0678 -4.8004 H 0 0 0 0 0 0 0.8623 0.7233 -3.9507 H 0 0 0 0 0 0 -1.4259 0.0451 -3.0335 H 0 0 0 0 0 0 -3.1492 0.2562 -4.7359 H 0 0 0 0 0 0 -2.1032 1.4630 -5.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02090285 > 4_S_12_3_14_5 > 23.0378 > 8.59622e-05 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC02090285-939 $$$$ ZINC02091772 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.9862 4.6512 1.1325 C 0 0 0 0 0 0 -2.7269 3.2279 0.7660 C 0 0 0 0 0 0 -1.6045 2.4656 0.9285 C 0 0 0 0 0 0 -1.9819 1.1855 0.4307 C 0 0 0 0 0 0 -3.2298 1.1630 -0.0272 N 0 0 0 0 0 0 -3.6855 2.4184 0.1799 N 0 0 0 0 0 0 -5.0727 2.7256 -0.1468 C 0 0 0 0 0 0 -6.0239 2.4104 1.0007 C 0 0 0 0 0 0 -7.0089 3.2472 1.3722 C 0 0 0 0 0 0 -5.7429 1.2142 1.6403 N 0 0 0 0 0 0 -6.0934 0.9814 2.9650 N 0 0 0 0 0 0 -5.1591 0.6494 3.8648 C 0 0 0 0 0 0 -3.9709 0.5140 3.5690 O 0 0 0 0 0 0 -5.6576 0.3748 5.2545 C 0 0 0 0 0 0 -6.7396 1.1013 5.8031 C 0 0 0 0 0 0 -7.1843 0.8412 7.1150 C 0 0 0 0 0 0 -6.5473 -0.1460 7.9071 C 0 0 0 0 0 0 -5.4597 -0.8548 7.3609 C 0 0 0 0 0 0 -5.0133 -0.5953 6.0507 C 0 0 0 0 0 0 -6.9157 -0.4653 9.1954 O 0 0 0 0 0 0 -8.0033 0.2386 9.7763 C 0 0 0 0 0 0 -1.0677 0.0239 0.4336 N 0 3 0 0 0 0 -1.4861 -1.0483 0.0062 O 0 0 0 0 0 0 0.0734 0.1958 0.8551 O 0 5 0 0 0 0 -3.8642 4.7313 1.7741 H 0 0 0 0 0 0 -2.1391 5.0758 1.6714 H 0 0 0 0 0 0 -3.1567 5.2567 0.2425 H 0 0 0 0 0 0 -0.6570 2.7530 1.3584 H 0 0 0 0 0 0 -5.1419 3.7790 -0.4195 H 0 0 0 0 0 0 -5.3683 2.1563 -1.0297 H 0 0 0 0 0 0 -7.6692 3.0253 2.1966 H 0 0 0 0 0 0 -7.1740 4.1780 0.8492 H 0 0 0 0 0 0 -4.8725 0.7643 1.3480 H 0 0 0 0 0 0 -7.0764 1.0116 3.1836 H 0 0 0 0 0 0 -7.2309 1.8734 5.2295 H 0 0 0 0 0 0 -8.0137 1.4178 7.4944 H 0 0 0 0 0 0 -4.9600 -1.6044 7.9572 H 0 0 0 0 0 0 -4.1714 -1.1457 5.6535 H 0 0 0 0 0 0 -8.1681 -0.1275 10.7896 H 0 0 0 0 0 0 -7.7966 1.3077 9.8419 H 0 0 0 0 0 0 -8.9254 0.0812 9.2152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02091772 > 29.8313 > 6.76665e-05 > 1 > ZINC02091772-940 $$$$ ZINC02103242 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.4345 6.4997 -4.7414 C 0 0 0 0 0 0 -1.5811 6.0108 -4.0866 C 0 0 0 0 0 0 -1.5505 5.7650 -2.7001 C 0 0 0 0 0 0 -0.3729 6.0077 -1.9605 C 0 0 0 0 0 0 0.7724 6.5005 -2.6217 C 0 0 0 0 0 0 0.7424 6.7439 -4.0083 C 0 0 0 0 0 0 -0.3424 5.7335 -0.4625 C 0 0 0 0 0 0 -0.1311 4.3161 -0.1240 N 0 0 0 0 0 0 -1.3538 3.6078 0.2519 C 0 0 0 0 0 0 -1.2570 2.0906 0.2794 C 0 0 0 0 0 0 -2.3025 1.4581 0.4197 O 0 0 0 0 0 0 -0.0404 1.5161 0.1311 N 0 0 0 0 0 0 0.0399 0.0427 0.1242 C 0 0 0 0 0 0 1.2059 -0.4361 0.9778 C 0 0 0 0 0 0 2.4986 0.1717 0.4531 C 0 0 0 0 0 0 2.3781 1.6582 0.1382 C 0 0 0 0 0 0 1.1587 2.2807 0.0137 C 0 0 0 0 0 0 1.0814 3.7316 -0.3010 C 0 0 0 0 0 0 2.0323 4.4129 -0.6776 O 0 0 0 0 0 0 3.6931 2.3304 0.0462 C 0 0 0 0 0 0 4.2037 2.9913 1.1834 C 0 0 0 0 0 0 5.4775 3.5920 1.1361 C 0 0 0 0 0 0 6.2469 3.5197 -0.0400 C 0 0 0 0 0 0 5.7457 2.8482 -1.1714 C 0 0 0 0 0 0 4.4716 2.2517 -1.1322 C 0 0 0 0 0 0 4.0053 1.6068 -2.2402 O 0 0 0 0 0 0 5.9789 4.2398 2.2261 O 0 0 0 0 0 0 -0.4564 6.6864 -5.8053 H 0 0 0 0 0 0 -2.4846 5.8247 -4.6491 H 0 0 0 0 0 0 -2.4385 5.3940 -2.2104 H 0 0 0 0 0 0 1.6847 6.6795 -2.0696 H 0 0 0 0 0 0 1.6255 7.1141 -4.5086 H 0 0 0 0 0 0 -1.2721 6.0985 -0.0236 H 0 0 0 0 0 0 0.4416 6.3392 -0.0030 H 0 0 0 0 0 0 -1.6631 3.9424 1.2421 H 0 0 0 0 0 0 -2.1566 3.8705 -0.4369 H 0 0 0 0 0 0 -0.8645 -0.4458 0.4919 H 0 0 0 0 0 0 0.1620 -0.2923 -0.9067 H 0 0 0 0 0 0 1.0468 -0.1372 2.0152 H 0 0 0 0 0 0 1.2689 -1.5251 0.9723 H 0 0 0 0 0 0 3.2734 0.0285 1.2082 H 0 0 0 0 0 0 2.8414 -0.3504 -0.4414 H 0 0 0 0 0 0 3.6102 3.0320 2.0837 H 0 0 0 0 0 0 7.2238 3.9790 -0.0759 H 0 0 0 0 0 0 6.3388 2.7940 -2.0721 H 0 0 0 0 0 0 3.0840 1.4127 -2.1685 H 0 0 0 0 0 0 5.3771 4.2918 2.9515 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 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 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02103242 > 17.1378 > 6.92424e-05 > 1 > ZINC02103242-941 $$$$ ZINC02107081 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.8443 6.2627 1.3647 C 0 0 0 0 0 0 2.8673 4.7799 0.9771 C 0 0 0 0 0 0 1.4579 4.2067 0.7714 C 0 0 0 0 0 0 1.4801 2.7217 0.3829 C 0 0 0 0 0 0 0.0678 2.1501 0.1687 C 0 0 0 0 0 0 0.1002 0.6939 -0.1402 N 0 0 0 0 0 0 0.1507 -0.2262 0.8789 C 0 0 0 0 0 0 0.2405 -0.5209 2.8795 H 0 0 0 0 0 0 0.1315 -1.6449 0.6054 C 0 0 0 0 0 0 0.0827 -2.0396 -0.6853 C 0 0 0 0 0 0 0.0600 -1.0589 -1.7502 C 0 0 0 0 0 0 0.0682 0.2576 -1.4764 C 0 0 0 0 0 0 0.0705 1.2223 -2.4829 N 0 0 0 0 0 0 0.0568 0.8669 -3.7308 C 0 0 0 0 0 0 0.0581 1.8198 -4.8283 C 0 0 0 0 0 0 0.0417 1.4183 -6.1141 C 0 0 0 0 0 0 0.0221 0.0157 -6.4524 C 0 0 0 0 0 0 0.0216 -0.8900 -5.4613 C 0 0 0 0 0 0 0.0392 -0.5188 -4.0947 N 0 0 0 0 0 0 0.0411 -1.5094 -3.1469 C 0 0 0 0 0 0 0.0290 -2.7105 -3.4281 O 0 0 0 0 0 0 0.1707 -2.6403 1.6965 C 0 0 0 0 0 0 0.2242 -2.3496 2.8870 O 0 0 0 0 0 0 0.1456 -3.9258 1.3484 N 0 0 0 0 0 0 2.3682 6.8688 0.5930 H 0 0 0 0 0 0 2.3036 6.4235 2.2980 H 0 0 0 0 0 0 3.8568 6.6443 1.5023 H 0 0 0 0 0 0 3.3898 4.2181 1.7528 H 0 0 0 0 0 0 3.4532 4.6610 0.0643 H 0 0 0 0 0 0 0.9478 4.7808 -0.0044 H 0 0 0 0 0 0 0.8777 4.3438 1.6853 H 0 0 0 0 0 0 2.0118 2.1532 1.1468 H 0 0 0 0 0 0 2.0567 2.6049 -0.5367 H 0 0 0 0 0 0 -0.4353 2.7091 -0.6207 H 0 0 0 0 0 0 -0.5526 2.3239 1.0471 H 0 0 0 0 0 0 0.0669 -3.0829 -0.9669 H 0 0 0 0 0 0 0.0724 2.8834 -4.6398 H 0 0 0 0 0 0 0.0432 2.1549 -6.9059 H 0 0 0 0 0 0 0.0081 -0.3006 -7.4876 H 0 0 0 0 0 0 0.0071 -1.9522 -5.6711 H 0 0 0 0 0 0 0.1018 -4.2342 0.3902 H 0 0 0 0 0 0 0.1723 -4.6106 2.0918 H 0 0 0 0 0 0 0.2154 0.2126 2.1595 N 0 3 0 0 0 0 0.2742 1.1800 2.4409 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 43 2 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC02107081 > 59.7855 > 3.55665e-05 > 1 > ZINC02107081-942 $$$$ ZINC02119734 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.6346 1.7135 1.9757 C 0 0 0 0 0 0 6.0039 3.1125 2.1249 C 0 0 0 0 0 0 6.2417 4.0080 0.8937 C 0 0 0 0 0 0 5.5695 3.4425 -0.3612 C 0 0 0 0 0 0 4.1922 2.8784 -0.0615 C 0 0 0 0 0 0 3.7899 2.6782 1.2800 C 0 0 0 0 0 0 2.5015 2.1822 1.5441 C 0 0 0 0 0 0 1.6150 1.8715 0.4963 C 0 0 0 0 0 0 2.0236 2.0495 -0.8535 C 0 0 0 0 0 0 3.3249 2.5439 -1.1253 C 0 0 0 0 0 0 3.7947 2.7232 -2.4087 O 0 0 0 0 0 0 3.2201 1.9333 -3.4502 C 0 0 2 0 0 0 3.5322 2.4145 -4.3782 H 0 0 0 0 0 0 1.6769 1.9594 -3.4021 C 0 0 1 0 0 0 1.2950 1.1379 -4.0080 H 0 0 0 0 0 0 1.1147 1.7674 -1.9960 C 0 0 0 0 0 0 -0.0723 1.4474 -1.8772 O 0 0 0 0 0 0 1.1463 3.1341 -3.9947 O 0 0 0 0 0 0 3.7815 0.5106 -3.5397 C 0 0 0 0 0 0 4.6153 -0.0338 -2.5347 C 0 0 0 0 0 0 5.1066 -1.3493 -2.6447 C 0 0 0 0 0 0 4.7757 -2.1330 -3.7664 C 0 0 0 0 0 0 3.9591 -1.5973 -4.7779 C 0 0 0 0 0 0 3.4679 -0.2825 -4.6664 C 0 0 0 0 0 0 5.2428 -3.4074 -3.8849 O 0 0 0 0 0 0 0.3744 1.4025 0.8373 O 0 0 0 0 0 0 4.6029 2.9711 2.3548 O 0 0 0 0 0 0 6.5563 3.7949 3.3847 C 0 0 0 0 0 0 7.7116 1.7799 1.8209 H 0 0 0 0 0 0 6.4653 1.1137 2.8704 H 0 0 0 0 0 0 6.2138 1.1588 1.1376 H 0 0 0 0 0 0 7.3055 4.1678 0.7152 H 0 0 0 0 0 0 5.8137 4.9910 1.0963 H 0 0 0 0 0 0 6.1777 2.6438 -0.7858 H 0 0 0 0 0 0 5.4947 4.2185 -1.1237 H 0 0 0 0 0 0 2.1889 2.0425 2.5688 H 0 0 0 0 0 0 0.2064 3.1048 -3.8773 H 0 0 0 0 0 0 4.8949 0.5469 -1.6695 H 0 0 0 0 0 0 5.7385 -1.7437 -1.8626 H 0 0 0 0 0 0 3.7119 -2.1963 -5.6427 H 0 0 0 0 0 0 2.8502 0.1157 -5.4585 H 0 0 0 0 0 0 5.7835 -3.6870 -3.1625 H 0 0 0 0 0 0 -0.1938 1.2749 0.0842 H 0 0 0 0 0 0 6.0888 4.7672 3.5432 H 0 0 0 0 0 0 6.3636 3.1945 4.2743 H 0 0 0 0 0 0 7.6331 3.9506 3.3153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 16 17 2 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02119734 > 12_S_11_14_19_13 > 14_S_18_16_12_15 > 36.2224 > 7.91449e-05 > 1 > 12_S_11_14_19_13 > 14_S_18_16_12_15 > 12_S_11_14_19_13 > 14_S_18_16_12_15 > ZINC02119734-943 $$$$ ZINC02123307 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.1163 -0.7918 -0.2006 C 0 0 0 0 0 0 -0.0615 -0.0325 -0.0654 C 0 0 0 0 0 0 0.0077 1.3607 0.1176 C 0 0 0 0 0 0 1.2723 2.0040 0.1397 C 0 0 0 0 0 0 2.4473 1.2374 0.0154 C 0 0 0 0 0 0 2.3791 -0.1608 -0.1556 C 0 0 0 0 0 0 3.5243 -0.8593 -0.2748 N 0 0 0 0 0 0 3.6677 -2.2965 -0.4467 C 0 0 0 0 0 0 5.1069 -2.7586 -0.2927 C 0 0 0 0 0 0 5.7865 -3.2581 -1.3414 C 0 0 0 0 0 0 7.1872 -3.7198 -1.2376 C 0 0 0 0 0 0 7.7968 -4.1711 -2.2034 O 0 0 0 0 0 0 7.7665 -3.6136 -0.0040 O 0 0 0 0 0 0 7.1059 -3.1214 1.1009 C 0 0 0 0 0 0 5.7655 -2.6747 1.0236 C 0 0 0 0 0 0 5.1236 -2.1923 2.1884 C 0 0 0 0 0 0 5.8176 -2.1525 3.4110 C 0 0 0 0 0 0 7.1567 -2.5707 3.4779 C 0 0 0 0 0 0 7.7977 -3.0666 2.3288 C 0 0 0 0 0 0 7.8245 -2.4621 4.6615 O 0 0 0 0 0 0 5.1990 -1.7371 4.5519 O 0 0 0 0 0 0 1.3781 3.3687 0.2902 O 0 0 0 0 0 0 0.1687 4.0815 0.0556 C 0 0 0 0 0 0 -0.9883 3.3841 0.7879 C 0 0 0 0 0 0 -1.1608 2.0725 0.2629 O 0 0 0 0 0 0 1.0312 -1.8590 -0.3368 H 0 0 0 0 0 0 -1.0238 -0.5210 -0.0936 H 0 0 0 0 0 0 3.4013 1.7414 0.0474 H 0 0 0 0 0 0 4.3818 -0.3245 -0.3060 H 0 0 0 0 0 0 3.0454 -2.8336 0.2709 H 0 0 0 0 0 0 3.3007 -2.5590 -1.4404 H 0 0 0 0 0 0 5.3198 -3.3304 -2.3122 H 0 0 0 0 0 0 4.0966 -1.8586 2.1592 H 0 0 0 0 0 0 8.8252 -3.3949 2.3838 H 0 0 0 0 0 0 7.5369 -1.6972 5.1392 H 0 0 0 0 0 0 5.4921 -2.2415 5.2971 H 0 0 0 0 0 0 0.2857 5.1036 0.4158 H 0 0 0 0 0 0 -0.0274 4.1364 -1.0162 H 0 0 0 0 0 0 -0.7935 3.3317 1.8601 H 0 0 0 0 0 0 -1.9148 3.9426 0.6543 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02123307 > -5.36792 > 0.00013517 > 1 > ZINC02123307-944 $$$$ ZINC02134257 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.7326 7.6193 1.4333 C 0 0 0 0 0 0 -4.6684 6.5063 1.4620 N 0 0 0 0 0 0 -6.0633 6.6072 1.4983 C 0 0 0 0 0 0 -6.9242 7.7209 1.5167 C 0 0 0 0 0 0 -8.3185 7.5294 1.5538 C 0 0 0 0 0 0 -8.8619 6.2208 1.5726 C 0 0 0 0 0 0 -7.9889 5.1150 1.5538 C 0 0 0 0 0 0 -6.5866 5.2751 1.5168 C 0 0 0 0 0 0 -5.4639 4.3969 1.4905 C 0 0 0 0 0 0 -4.3359 5.1508 1.4584 C 0 0 0 0 0 0 -2.9978 4.5319 1.4239 C 0 0 0 0 0 0 -1.9610 5.1971 1.3818 O 0 0 0 0 0 0 -3.0286 3.1701 1.4363 N 0 0 0 0 0 0 -4.2512 2.4440 1.4655 C 0 0 0 0 0 0 -5.4347 2.9945 1.4930 N 0 0 0 0 0 0 -1.7842 2.3877 1.4091 C 0 0 0 0 0 0 -1.2434 2.2254 -0.0228 C 0 0 0 0 0 0 0.0353 1.4125 -0.0498 C 0 0 0 0 0 0 1.2788 2.0456 0.1654 C 0 0 0 0 0 0 2.4704 1.2936 0.1421 C 0 0 0 0 0 0 2.4174 -0.0920 -0.0949 C 0 0 0 0 0 0 1.1783 -0.7292 -0.2831 C 0 0 0 0 0 0 -0.0127 0.0195 -0.2731 C 0 0 0 0 0 0 1.1509 -2.0820 -0.4415 O 0 0 0 0 0 0 3.5595 -0.8315 -0.1748 O 0 0 0 0 0 0 -10.2096 5.9420 1.6086 O 0 0 0 0 0 0 -11.1208 7.0309 1.6291 C 0 0 0 0 0 0 -3.0735 7.5691 2.3006 H 0 0 0 0 0 0 -3.1294 7.5701 0.5262 H 0 0 0 0 0 0 -4.2570 8.5735 1.4506 H 0 0 0 0 0 0 -6.5222 8.7212 1.5026 H 0 0 0 0 0 0 -8.9521 8.4033 1.5671 H 0 0 0 0 0 0 -8.3963 4.1160 1.5680 H 0 0 0 0 0 0 -4.1284 1.3597 1.4594 H 0 0 0 0 0 0 -1.9270 1.4053 1.8631 H 0 0 0 0 0 0 -1.0308 2.8770 2.0303 H 0 0 0 0 0 0 -1.0459 3.2022 -0.4682 H 0 0 0 0 0 0 -1.9864 1.7443 -0.6605 H 0 0 0 0 0 0 1.3241 3.1108 0.3444 H 0 0 0 0 0 0 3.4224 1.7812 0.2927 H 0 0 0 0 0 0 -0.9579 -0.4813 -0.4228 H 0 0 0 0 0 0 1.8620 -2.4763 0.0426 H 0 0 0 0 0 0 3.4903 -1.4695 -0.8699 H 0 0 0 0 0 0 -10.9788 7.6526 2.5141 H 0 0 0 0 0 0 -11.0257 7.6469 0.7339 H 0 0 0 0 0 0 -12.1401 6.6461 1.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 33 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC02134257 > 2.55022 > 8.53346e-05 > 1 > ZINC02134257-945 $$$$ ZINC02139584 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -7.0372 -0.9735 -1.3286 C 0 0 0 0 0 0 -6.5376 -0.8315 -0.0239 C 0 0 0 0 0 0 -5.2880 -0.2230 0.1888 C 0 0 0 0 0 0 -4.5089 0.2378 -0.9017 C 0 0 0 0 0 0 -5.0132 0.0890 -2.2290 C 0 0 0 0 0 0 -6.2819 -0.5097 -2.4208 C 0 0 0 0 0 0 -4.2502 0.5807 -3.4341 C 0 0 0 0 0 0 -3.5368 1.5789 -3.3940 O 0 0 0 0 0 0 -4.3302 -0.1656 -4.5290 N 0 0 0 0 0 0 -3.2577 0.8919 -0.6969 N 0 0 0 0 0 0 -2.3699 0.7707 0.3103 C 0 0 0 0 0 0 -2.5384 0.0151 1.2672 O 0 0 0 0 0 0 -1.2126 1.6509 0.1165 C 0 0 0 0 0 0 -1.3199 2.9769 -0.1396 C 0 0 0 0 0 0 -0.1179 3.7958 -0.2931 C 0 0 0 0 0 0 -0.1549 5.1623 -0.6611 C 0 0 0 0 0 0 1.0160 5.9249 -0.8172 C 0 0 0 0 0 0 2.2715 5.3322 -0.6131 C 0 0 0 0 0 0 2.3623 3.9774 -0.2469 C 0 0 0 0 0 0 1.1614 3.2269 -0.0878 C 0 0 0 0 0 0 1.1930 1.8235 0.2935 N 0 0 0 0 0 0 0.1004 0.9942 0.2828 C 0 0 0 0 0 0 0.2521 -0.2304 0.3699 O 0 0 0 0 0 0 2.4733 1.1823 0.6563 C 0 0 0 0 0 0 3.5545 2.1796 1.0513 C 0 0 0 0 0 0 3.6679 3.2373 -0.0297 C 0 0 0 0 0 0 -2.4843 3.6527 -0.2226 O 0 0 0 0 0 0 -8.0039 -1.4293 -1.4894 H 0 0 0 0 0 0 -7.1158 -1.1795 0.8198 H 0 0 0 0 0 0 -4.9481 -0.1117 1.2080 H 0 0 0 0 0 0 -6.6977 -0.6056 -3.4130 H 0 0 0 0 0 0 -4.8598 -1.0213 -4.5131 H 0 0 0 0 0 0 -3.8049 0.1210 -5.3390 H 0 0 0 0 0 0 -2.9431 1.4413 -1.4918 H 0 0 0 0 0 0 -1.1062 5.6445 -0.8331 H 0 0 0 0 0 0 0.9480 6.9653 -1.0999 H 0 0 0 0 0 0 3.1685 5.9204 -0.7427 H 0 0 0 0 0 0 2.3417 0.4885 1.4900 H 0 0 0 0 0 0 2.8117 0.5868 -0.1933 H 0 0 0 0 0 0 3.3024 2.6476 2.0042 H 0 0 0 0 0 0 4.5083 1.6697 1.1909 H 0 0 0 0 0 0 4.4435 3.9550 0.2398 H 0 0 0 0 0 0 3.9742 2.7863 -0.9745 H 0 0 0 0 0 0 -3.1980 3.0599 -0.0358 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02139584 > 55.0297 > 9.57848e-05 > 1 > ZINC02139584-946 $$$$ ZINC02193841 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.5009 0.6396 -1.5547 C 0 0 0 0 0 0 -8.0793 0.1574 -1.3012 C 0 0 0 0 0 0 -7.8585 -1.0481 -1.2305 O 0 0 0 0 0 0 -7.1468 1.1188 -1.1887 N 0 0 0 0 0 0 -5.7534 0.9985 -0.9340 C 0 0 0 0 0 0 -5.1477 -0.1617 -0.3943 C 0 0 0 0 0 0 -3.7672 -0.1812 -0.1187 C 0 0 0 0 0 0 -2.9739 0.9559 -0.3619 C 0 0 0 0 0 0 -3.5671 2.0972 -0.9405 C 0 0 0 0 0 0 -4.9485 2.1238 -1.2075 C 0 0 0 0 0 0 -1.6633 0.9091 -0.0515 N 0 0 0 0 0 0 -0.8072 1.9629 0.2748 C 0 0 0 0 0 0 0.4179 2.0013 -0.2783 C 0 0 0 0 0 0 -1.2450 3.0270 1.3120 C 0 0 1 0 0 0 -0.3543 3.1839 1.9221 H 0 0 0 0 0 0 -1.5667 4.4297 0.7639 C 0 0 0 0 0 0 -0.7100 5.0643 0.1508 O 0 0 0 0 0 0 -2.7921 4.9361 0.9105 N 0 0 0 0 0 0 -3.7877 4.3992 1.6295 C 0 0 0 0 0 0 -4.8936 4.9360 1.5819 O 0 0 0 0 0 0 -3.5218 3.2998 2.3886 N 0 0 0 0 0 0 -2.3204 2.6591 2.3681 C 0 0 0 0 0 0 -2.0367 1.7725 3.1809 O 0 0 0 0 0 0 -4.5363 2.8273 3.2756 C 0 0 0 0 0 0 -5.2435 1.6404 2.9773 C 0 0 0 0 0 0 -6.2495 1.1757 3.8455 C 0 0 0 0 0 0 -6.5551 1.8930 5.0180 C 0 0 0 0 0 0 -5.8533 3.0753 5.3226 C 0 0 0 0 0 0 -4.8464 3.5425 4.4557 C 0 0 0 0 0 0 -9.5619 1.1715 -2.5040 H 0 0 0 0 0 0 -10.1864 -0.2075 -1.5961 H 0 0 0 0 0 0 -9.8303 1.3026 -0.7547 H 0 0 0 0 0 0 -7.4825 2.0580 -1.3306 H 0 0 0 0 0 0 -5.7236 -1.0437 -0.1583 H 0 0 0 0 0 0 -3.3315 -1.0694 0.3159 H 0 0 0 0 0 0 -2.9687 2.9593 -1.1910 H 0 0 0 0 0 0 -5.3811 3.0186 -1.6307 H 0 0 0 0 0 0 -1.2167 0.0497 -0.3448 H 0 0 0 0 0 0 0.7506 1.2556 -0.9860 H 0 0 0 0 0 0 1.1165 2.7904 -0.0342 H 0 0 0 0 0 0 -2.9878 5.8058 0.4423 H 0 0 0 0 0 0 -5.0144 1.0798 2.0846 H 0 0 0 0 0 0 -6.7840 0.2664 3.6117 H 0 0 0 0 0 0 -7.3263 1.5347 5.6848 H 0 0 0 0 0 0 -6.0870 3.6249 6.2228 H 0 0 0 0 0 0 -4.3166 4.4515 4.7001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 22 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 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02193841 > 14_S_22_16_12_15 > 17.0967 > 7.21298e-05 > 1 > 14_S_22_16_12_15 > 14_S_22_16_12_15 > ZINC02193841-947 $$$$ ZINC02195168 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.1476 6.1199 0.2471 C 0 0 0 0 0 0 -4.8653 5.3107 0.1756 C 0 0 0 0 0 0 -4.4235 4.6135 1.3196 C 0 0 0 0 0 0 -3.2383 3.8566 1.2809 C 0 0 0 0 0 0 -2.4812 3.7888 0.0913 C 0 0 0 0 0 0 -2.9215 4.4867 -1.0554 C 0 0 0 0 0 0 -4.1090 5.2473 -1.0193 C 0 0 0 0 0 0 -4.5557 5.9884 -2.2667 C 0 0 0 0 0 0 -1.2789 3.0203 0.0470 N 0 0 0 0 0 0 -0.0883 3.6689 0.2074 C 0 0 0 0 0 0 -0.0521 4.8919 0.3910 O 0 0 0 0 0 0 1.1444 2.8578 0.1544 C 0 0 0 0 0 0 2.3566 3.4519 0.3071 C 0 0 0 0 0 0 3.6138 2.8445 0.2849 N 0 0 0 0 0 0 4.8345 3.4040 0.4394 C 0 0 0 0 0 0 5.0316 4.7870 0.6668 C 0 0 0 0 0 0 6.3328 5.3043 0.8193 C 0 0 0 0 0 0 7.4497 4.4516 0.7472 C 0 0 0 0 0 0 7.2665 3.0745 0.5218 C 0 0 0 0 0 0 5.9631 2.5571 0.3692 C 0 0 0 0 0 0 8.3315 2.2615 0.4533 N 0 0 0 0 0 0 0.9838 1.4120 -0.0672 C 0 0 0 0 0 0 1.9127 0.6035 -0.1367 O 0 0 0 0 0 0 -0.2663 0.9611 -0.2005 N 0 0 0 0 0 0 -1.3929 1.6801 -0.1559 C 0 0 0 0 0 0 -2.4675 1.1000 -0.2992 O 0 0 0 0 0 0 -5.9478 7.1706 0.0359 H 0 0 0 0 0 0 -6.8729 5.7506 -0.4780 H 0 0 0 0 0 0 -6.6030 6.0588 1.2358 H 0 0 0 0 0 0 -4.9923 4.6546 2.2370 H 0 0 0 0 0 0 -2.9162 3.3286 2.1662 H 0 0 0 0 0 0 -2.3417 4.4396 -1.9655 H 0 0 0 0 0 0 -4.6132 7.0598 -2.0735 H 0 0 0 0 0 0 -3.8607 5.8353 -3.0925 H 0 0 0 0 0 0 -5.5374 5.6392 -2.5872 H 0 0 0 0 0 0 2.3920 4.5186 0.4654 H 0 0 0 0 0 0 3.6119 1.8385 0.1338 H 0 0 0 0 0 0 4.2053 5.4768 0.7299 H 0 0 0 0 0 0 6.4738 6.3608 0.9925 H 0 0 0 0 0 0 8.4408 4.8650 0.8663 H 0 0 0 0 0 0 5.8266 1.4999 0.1962 H 0 0 0 0 0 0 8.2359 1.2680 0.2989 H 0 0 0 0 0 0 9.2731 2.6090 0.5655 H 0 0 0 0 0 0 -0.3765 -0.0283 -0.3521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 M END > ZINC02195168 > 28.6989 > 9.88941e-05 > 1 > ZINC02195168-948 $$$$ ZINC02201250 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.3721 15.1317 0.8038 C 0 0 0 0 0 0 4.2829 13.6002 0.8128 C 0 0 0 0 0 0 3.2304 13.0714 1.7990 C 0 0 0 0 0 0 3.1445 11.5817 1.7998 C 0 0 0 0 0 0 3.9206 10.8170 2.5757 N 0 0 0 0 0 0 3.6855 9.4627 2.3848 N 0 0 0 0 0 0 2.7484 9.2441 1.4547 C 0 0 0 0 0 0 2.0680 10.6915 0.7296 S 0 0 0 0 0 0 2.3160 7.9612 1.0587 N 0 0 0 0 0 0 2.7053 6.7539 1.4814 C 0 0 0 0 0 0 3.5567 6.5100 2.3358 O 0 0 0 0 0 0 1.9652 5.6564 0.7727 C 0 0 0 0 0 0 2.2397 4.2843 1.0470 C 0 0 0 0 0 0 1.3828 3.6027 0.2300 C 0 0 0 0 0 0 0.6804 4.5485 -0.4842 N 0 0 0 0 0 0 -0.0065 4.3349 -1.2003 H 0 0 0 0 0 0 1.0163 5.8120 -0.1512 N 0 0 0 0 0 0 1.1733 2.1721 0.0282 C 0 0 0 0 0 0 2.2952 1.3219 -0.0746 C 0 0 0 0 0 0 2.1359 -0.0580 -0.3077 C 0 0 0 0 0 0 0.8452 -0.6025 -0.4400 C 0 0 0 0 0 0 -0.2824 0.2321 -0.3270 C 0 0 0 0 0 0 -0.1243 1.6101 -0.0832 C 0 0 0 0 0 0 -1.2452 2.3783 0.0642 O 0 0 0 0 0 0 4.6420 15.5173 1.7877 H 0 0 0 0 0 0 5.1293 15.4724 0.0970 H 0 0 0 0 0 0 3.4224 15.5831 0.5150 H 0 0 0 0 0 0 5.2584 13.1830 1.0685 H 0 0 0 0 0 0 4.0523 13.2460 -0.1927 H 0 0 0 0 0 0 2.2471 13.4744 1.5556 H 0 0 0 0 0 0 3.4626 13.4044 2.8115 H 0 0 0 0 0 0 1.6024 7.9045 0.3468 H 0 0 0 0 0 0 2.9577 3.8810 1.7469 H 0 0 0 0 0 0 3.2894 1.7358 0.0133 H 0 0 0 0 0 0 3.0040 -0.6965 -0.3898 H 0 0 0 0 0 0 0.7180 -1.6602 -0.6212 H 0 0 0 0 0 0 -1.2737 -0.1887 -0.4149 H 0 0 0 0 0 0 -1.0891 3.1461 0.5973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 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 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02201250 > 1.60874 > 5.04812e-05 > 1 > ZINC02201250-949 $$$$ ZINC02201250 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.5972 15.0061 0.6519 C 0 0 0 0 0 0 4.4131 13.4876 0.7686 C 0 0 0 0 0 0 3.2139 13.0996 1.6468 C 0 0 0 0 0 0 3.0369 11.6217 1.7526 C 0 0 0 0 0 0 3.6574 10.8875 2.6829 N 0 0 0 0 0 0 3.3710 9.5351 2.5662 N 0 0 0 0 0 0 2.5654 9.2841 1.5284 C 0 0 0 0 0 0 2.0473 10.6988 0.6268 S 0 0 0 0 0 0 2.0884 7.9934 1.2071 N 0 0 0 0 0 0 2.6348 6.8086 1.5180 C 0 0 0 0 0 0 3.7667 6.6553 1.9699 O 0 0 0 0 0 0 1.8253 5.6326 1.1361 C 0 0 0 0 0 0 2.3273 4.4090 0.8064 C 0 0 0 0 0 0 1.1640 3.6302 0.5131 C 0 0 0 0 0 0 0.0453 4.3507 0.6736 N 0 0 0 0 0 0 -0.1939 6.3006 1.3327 H 0 0 0 0 0 0 0.4558 5.5733 1.0654 N 0 0 0 0 0 0 1.1013 2.2130 0.0894 C 0 0 0 0 0 0 2.2765 1.4307 0.1880 C 0 0 0 0 0 0 2.2909 0.0802 -0.2112 C 0 0 0 0 0 0 1.1232 -0.5135 -0.7211 C 0 0 0 0 0 0 -0.0555 0.2456 -0.8274 C 0 0 0 0 0 0 -0.0735 1.5956 -0.4264 C 0 0 0 0 0 0 -1.2469 2.2794 -0.5508 O 0 0 0 0 0 0 4.7641 15.4602 1.6293 H 0 0 0 0 0 0 5.4574 15.2459 0.0260 H 0 0 0 0 0 0 3.7216 15.4796 0.2065 H 0 0 0 0 0 0 5.3210 13.0447 1.1817 H 0 0 0 0 0 0 4.2904 13.0612 -0.2278 H 0 0 0 0 0 0 2.2962 13.5307 1.2460 H 0 0 0 0 0 0 3.3370 13.5058 2.6517 H 0 0 0 0 0 0 1.2676 7.9627 0.6298 H 0 0 0 0 0 0 3.3697 4.1281 0.7775 H 0 0 0 0 0 0 3.1853 1.8613 0.5795 H 0 0 0 0 0 0 3.1986 -0.4999 -0.1254 H 0 0 0 0 0 0 1.1284 -1.5488 -1.0290 H 0 0 0 0 0 0 -0.9548 -0.2086 -1.2174 H 0 0 0 0 0 0 -1.1260 3.1457 -0.1648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02201250 > 1.87123 > 7.71149e-05 > 1 > ZINC02201250-950 $$$$ ZINC02201250 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.5972 15.0061 0.6519 C 0 0 0 0 0 0 4.4131 13.4876 0.7686 C 0 0 0 0 0 0 3.2139 13.0996 1.6468 C 0 0 0 0 0 0 3.0369 11.6217 1.7526 C 0 0 0 0 0 0 3.6574 10.8875 2.6829 N 0 0 0 0 0 0 3.3710 9.5351 2.5662 N 0 0 0 0 0 0 2.5654 9.2841 1.5284 C 0 0 0 0 0 0 2.0473 10.6988 0.6268 S 0 0 0 0 0 0 2.0884 7.9934 1.2071 N 0 0 0 0 0 0 2.6348 6.8086 1.5180 C 0 0 0 0 0 0 3.7667 6.6553 1.9699 O 0 0 0 0 0 0 1.8253 5.6326 1.1361 C 0 0 0 0 0 0 2.3273 4.4090 0.8064 C 0 0 0 0 0 0 1.1640 3.6302 0.5131 C 0 0 0 0 0 0 0.0453 4.3507 0.6736 N 0 0 0 0 0 0 -0.1939 6.3006 1.3327 H 0 0 0 0 0 0 0.4558 5.5733 1.0654 N 0 0 0 0 0 0 1.1013 2.2130 0.0894 C 0 0 0 0 0 0 2.2765 1.4307 0.1880 C 0 0 0 0 0 0 2.2909 0.0802 -0.2112 C 0 0 0 0 0 0 1.1232 -0.5135 -0.7211 C 0 0 0 0 0 0 -0.0555 0.2456 -0.8274 C 0 0 0 0 0 0 -0.0735 1.5956 -0.4264 C 0 0 0 0 0 0 -1.2469 2.2794 -0.5508 O 0 0 0 0 0 0 4.7641 15.4602 1.6293 H 0 0 0 0 0 0 5.4574 15.2459 0.0260 H 0 0 0 0 0 0 3.7216 15.4796 0.2065 H 0 0 0 0 0 0 5.3210 13.0447 1.1817 H 0 0 0 0 0 0 4.2904 13.0612 -0.2278 H 0 0 0 0 0 0 2.2962 13.5307 1.2460 H 0 0 0 0 0 0 3.3370 13.5058 2.6517 H 0 0 0 0 0 0 1.2676 7.9627 0.6298 H 0 0 0 0 0 0 3.3697 4.1281 0.7775 H 0 0 0 0 0 0 3.1853 1.8613 0.5795 H 0 0 0 0 0 0 3.1986 -0.4999 -0.1254 H 0 0 0 0 0 0 1.1284 -1.5488 -1.0290 H 0 0 0 0 0 0 -0.9548 -0.2086 -1.2174 H 0 0 0 0 0 0 -1.1260 3.1457 -0.1648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02201250 > 1.87123 > 7.71149e-05 > 1 > ZINC02201250-951 $$$$ ZINC02201893 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 9.4099 9.7694 -0.3924 C 0 0 0 0 0 0 9.7823 8.3999 -0.4244 O 0 0 0 0 0 0 8.7842 7.4479 -0.4648 C 0 0 0 0 0 0 7.4031 7.7642 -0.4786 C 0 0 0 0 0 0 6.4161 6.7580 -0.5204 C 0 0 0 0 0 0 6.8417 5.4005 -0.5487 C 0 0 0 0 0 0 8.2095 5.0724 -0.5350 C 0 0 0 0 0 0 9.1905 6.0938 -0.4929 C 0 0 0 0 0 0 10.5482 5.8474 -0.4774 O 0 0 0 0 0 0 10.9943 4.5003 -0.4950 C 0 0 0 0 0 0 5.7190 4.5790 -0.5881 N 0 0 0 0 0 0 5.7285 3.5701 -0.6156 H 0 0 0 0 0 0 4.5887 5.3922 -0.5855 C 0 0 0 0 0 0 4.9764 6.7542 -0.5427 C 0 0 0 0 0 0 4.0931 7.7529 -0.5286 N 0 0 0 0 0 0 2.8220 7.3538 -0.5552 C 0 0 0 0 0 0 2.3337 6.1174 -0.5956 N 0 0 0 0 0 0 3.2205 5.1205 -0.6144 C 0 0 0 0 0 0 2.7785 3.8531 -0.6441 N 0 0 0 0 0 0 1.6194 3.2415 -0.3015 C 0 0 0 0 0 0 0.3547 3.7616 -0.6543 C 0 0 0 0 0 0 -0.8255 3.0939 -0.2807 C 0 0 0 0 0 0 -0.7657 1.8884 0.4469 C 0 0 0 0 0 0 0.4746 1.3621 0.7908 C 0 0 0 0 0 0 1.6779 2.0439 0.4116 C 0 0 0 0 0 0 2.7423 1.3558 0.8355 N 0 0 0 0 0 0 2.1831 0.2468 1.4862 O 0 0 0 0 0 0 0.7807 0.2490 1.4586 N 0 0 0 0 0 0 8.8487 10.0512 -1.2843 H 0 0 0 0 0 0 8.8210 10.0021 0.4958 H 0 0 0 0 0 0 10.3089 10.3847 -0.3614 H 0 0 0 0 0 0 7.0519 8.7837 -0.4577 H 0 0 0 0 0 0 8.4854 4.0302 -0.5572 H 0 0 0 0 0 0 10.6404 3.9514 0.3786 H 0 0 0 0 0 0 10.6743 3.9861 -1.4022 H 0 0 0 0 0 0 12.0839 4.4837 -0.4746 H 0 0 0 0 0 0 2.0860 8.1436 -0.5427 H 0 0 0 0 0 0 3.5563 3.2212 -0.5323 H 0 0 0 0 0 0 0.2839 4.6857 -1.2133 H 0 0 0 0 0 0 -1.7830 3.5153 -0.5569 H 0 0 0 0 0 0 -1.6696 1.3740 0.7348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC02201893 > -54.8246 > 7.51455e-05 > 1 > ZINC02201893-952 $$$$ ZINC02205681 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 12.9877 3.1399 -1.3087 C 0 0 0 0 0 0 11.9980 3.9859 -1.8757 O 0 0 0 0 0 0 10.7076 3.8796 -1.4059 C 0 0 0 0 0 0 9.7413 4.7120 -2.0028 C 0 0 0 0 0 0 8.3965 4.6723 -1.5881 C 0 0 0 0 0 0 7.9929 3.7907 -0.5645 C 0 0 0 0 0 0 8.9584 2.9579 0.0427 C 0 0 0 0 0 0 10.3028 2.9983 -0.3739 C 0 0 0 0 0 0 6.7012 3.7859 -0.1782 N 0 0 0 0 0 0 5.8444 2.8033 0.2938 C 0 0 0 0 0 0 6.1358 1.5786 0.5335 N 0 0 0 0 0 0 5.0086 0.9124 0.9871 C 0 0 0 0 0 0 5.0222 -0.2822 1.2813 O 0 0 0 0 0 0 3.8071 1.7514 1.0859 C 0 0 0 0 0 0 2.6095 1.2641 1.4791 C 0 0 0 0 0 0 1.3437 1.9958 1.6625 C 0 0 0 0 0 0 1.2958 3.3235 2.1430 C 0 0 0 0 0 0 0.0634 3.9880 2.2805 C 0 0 0 0 0 0 -1.1281 3.3285 1.9353 C 0 0 0 0 0 0 -1.1097 2.0058 1.4550 C 0 0 0 0 0 0 0.1371 1.3456 1.3219 C 0 0 0 0 0 0 -2.3322 1.4460 1.1437 O 0 0 0 0 0 0 -2.3486 0.1117 0.6575 C 0 0 0 0 0 0 -2.3270 3.9586 2.0616 O 0 0 0 0 0 0 4.1931 3.3866 0.5593 S 0 0 0 0 0 0 12.7484 2.0869 -1.4632 H 0 0 0 0 0 0 13.9458 3.3338 -1.7908 H 0 0 0 0 0 0 13.1112 3.3305 -0.2418 H 0 0 0 0 0 0 10.0392 5.3874 -2.7913 H 0 0 0 0 0 0 7.6842 5.3221 -2.0747 H 0 0 0 0 0 0 8.6776 2.2786 0.8348 H 0 0 0 0 0 0 11.0028 2.3407 0.1173 H 0 0 0 0 0 0 6.2614 4.6636 -0.4053 H 0 0 0 0 0 0 2.5600 0.2181 1.7498 H 0 0 0 0 0 0 2.1983 3.8392 2.4326 H 0 0 0 0 0 0 0.0299 5.0009 2.6538 H 0 0 0 0 0 0 0.1914 0.3340 0.9508 H 0 0 0 0 0 0 -1.9380 -0.5848 1.3898 H 0 0 0 0 0 0 -3.3781 -0.1874 0.4605 H 0 0 0 0 0 0 -1.7949 0.0213 -0.2780 H 0 0 0 0 0 0 -3.0074 3.3587 1.7869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02205681 > -0.949989 > 5.03877e-05 > 1 > ZINC02205681-953 $$$$ ZINC02206022 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.7128 4.2115 3.7063 C 0 0 0 0 0 0 10.6662 4.0017 2.1885 C 0 0 0 0 0 0 9.9090 2.7239 1.7951 C 0 0 0 0 0 0 9.8566 2.5056 0.2755 C 0 0 0 0 0 0 9.1175 1.2607 -0.0838 C 0 0 0 0 0 0 9.7349 0.0367 -0.1714 N 0 0 0 0 0 0 8.6717 -0.6989 -0.4473 C 0 0 0 0 0 0 8.6224 -2.0865 -0.6668 N 0 0 0 0 0 0 9.4819 -2.6085 -0.6202 H 0 0 0 0 0 0 7.4736 -2.7439 -0.9346 C 0 0 0 0 0 0 7.4817 -3.9566 -1.1181 O 0 0 0 0 0 0 6.2575 -1.9087 -0.9840 C 0 0 0 0 0 0 6.2691 -0.5592 -0.7776 C 0 0 0 0 0 0 7.5352 -0.0289 -0.5113 N 0 0 0 0 0 0 7.7895 1.2748 -0.2646 N 0 0 0 0 0 0 5.1816 0.3235 -0.7991 N 0 0 0 0 0 0 3.8820 0.0778 -1.0223 C 0 0 0 0 0 0 3.4128 -1.0212 -1.3107 O 0 0 0 0 0 0 3.0010 1.2940 -0.9734 C 0 0 0 0 0 0 1.8709 1.3736 -1.8171 C 0 0 0 0 0 0 1.0266 2.5005 -1.7780 C 0 0 0 0 0 0 1.3001 3.5544 -0.8859 C 0 0 0 0 0 0 2.4136 3.4777 -0.0280 C 0 0 0 0 0 0 3.2588 2.3509 -0.0667 C 0 0 0 0 0 0 9.7097 4.2982 4.1253 H 0 0 0 0 0 0 11.2137 3.3812 4.2053 H 0 0 0 0 0 0 11.2558 5.1234 3.9568 H 0 0 0 0 0 0 11.6852 3.9588 1.8011 H 0 0 0 0 0 0 10.1951 4.8675 1.7210 H 0 0 0 0 0 0 8.8911 2.7661 2.1854 H 0 0 0 0 0 0 10.3818 1.8588 2.2628 H 0 0 0 0 0 0 10.8669 2.4425 -0.1302 H 0 0 0 0 0 0 9.3779 3.3555 -0.2122 H 0 0 0 0 0 0 5.3362 -2.4288 -1.1959 H 0 0 0 0 0 0 5.4362 1.2854 -0.6279 H 0 0 0 0 0 0 1.6507 0.5637 -2.4994 H 0 0 0 0 0 0 0.1665 2.5530 -2.4302 H 0 0 0 0 0 0 0.6504 4.4172 -0.8539 H 0 0 0 0 0 0 2.6149 4.2818 0.6654 H 0 0 0 0 0 0 4.0958 2.3054 0.6153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 8 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 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02206022 > -19.4361 > 0.00010546 > 1 > ZINC02206022-954 $$$$ ZINC02206143 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.0513 10.0369 0.3200 C 0 0 0 0 0 0 5.7457 10.5917 0.2762 O 0 0 0 0 0 0 4.6644 9.7353 0.3063 C 0 0 0 0 0 0 4.7841 8.3247 0.3712 C 0 0 0 0 0 0 3.6392 7.5079 0.3980 C 0 0 0 0 0 0 2.3546 8.0891 0.3628 C 0 0 0 0 0 0 2.2307 9.4917 0.2982 C 0 0 0 0 0 0 3.3785 10.3229 0.2703 C 0 0 0 0 0 0 3.3214 11.7003 0.2066 O 0 0 0 0 0 0 2.0474 12.3258 0.1962 C 0 0 0 0 0 0 1.1312 7.2638 0.3739 C 0 0 0 0 0 0 1.0861 5.9746 -0.0256 C 0 0 0 0 0 0 -0.1353 5.1663 0.0743 C 0 0 0 0 0 0 -0.1092 3.7862 0.1631 C 0 0 0 0 0 0 1.1401 2.9770 0.0490 C 0 0 0 0 0 0 2.2959 3.3973 0.0810 O 0 0 0 0 0 0 0.9988 1.6575 -0.1548 N 0 0 0 0 0 0 -0.1410 0.9629 -0.1273 C 0 0 0 0 0 0 -0.1727 -0.2391 -0.3569 O 0 0 0 0 0 0 -1.2373 1.6471 0.2064 N 0 0 0 0 0 0 -1.3076 2.9601 0.4745 C 0 0 0 0 0 0 -2.3547 3.3615 0.9771 O 0 0 0 0 0 0 -1.3511 6.0428 0.0215 C 0 0 0 0 0 0 -2.5861 5.6887 -0.5789 C 0 0 0 0 0 0 -3.6689 6.5887 -0.6096 C 0 0 0 0 0 0 -3.5270 7.8806 -0.0750 C 0 0 0 0 0 0 -2.2889 8.2768 0.4592 C 0 0 0 0 0 0 -1.2077 7.3752 0.4875 C 0 0 0 0 0 0 0.0106 7.8326 0.9257 O 0 0 0 0 0 0 7.7842 10.8431 0.2915 H 0 0 0 0 0 0 7.2153 9.4754 1.2407 H 0 0 0 0 0 0 7.2391 9.3908 -0.5385 H 0 0 0 0 0 0 5.7475 7.8411 0.4040 H 0 0 0 0 0 0 3.7641 6.4367 0.4605 H 0 0 0 0 0 0 1.2382 9.9127 0.2662 H 0 0 0 0 0 0 1.4675 12.0346 -0.6805 H 0 0 0 0 0 0 1.4817 12.0942 1.0996 H 0 0 0 0 0 0 2.1793 13.4071 0.1589 H 0 0 0 0 0 0 1.9747 5.5859 -0.4918 H 0 0 0 0 0 0 1.8439 1.1336 -0.3201 H 0 0 0 0 0 0 -2.0822 1.1133 0.3367 H 0 0 0 0 0 0 -2.7262 4.7241 -1.0401 H 0 0 0 0 0 0 -4.6076 6.2877 -1.0523 H 0 0 0 0 0 0 -4.3552 8.5740 -0.0993 H 0 0 0 0 0 0 -2.1580 9.2814 0.8332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 M END > ZINC02206143 > -4.88795 > 7.03889e-05 > 1 > ZINC02206143-955 $$$$ ZINC02208645 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.0922 -0.9328 -3.6781 C 0 0 0 0 0 0 0.0253 -0.1136 -2.5241 O 0 0 0 0 0 0 0.0856 -0.7317 -1.2916 C 0 0 0 0 0 0 0.0399 -2.1338 -1.0901 C 0 0 0 0 0 0 0.1083 -2.6783 0.2123 C 0 0 0 0 0 0 0.2234 -1.8085 1.3214 C 0 0 0 0 0 0 0.2695 -0.4153 1.1294 C 0 0 0 0 0 0 0.2006 0.1129 -0.1710 C 0 0 0 0 0 0 0.2440 1.4575 -0.3714 O 0 0 0 0 0 0 0.0580 -4.1397 0.3832 C 0 0 0 0 0 0 0.1158 -4.6934 1.5418 N 0 0 0 0 0 0 0.0626 -6.0178 1.5915 N 0 0 0 0 0 0 0.1090 -6.7251 2.7810 C 0 0 0 0 0 0 0.2040 -6.2280 3.9650 N 0 0 0 0 0 0 0.2181 -7.2476 4.9066 C 0 0 0 0 0 0 0.3132 -7.0880 6.1225 O 0 0 0 0 0 0 0.1104 -8.6712 4.3162 C 0 0 2 0 0 0 1.0247 -9.2114 4.5624 H 0 0 0 0 0 0 0.0188 -8.4849 2.5360 S 0 0 0 0 0 0 -1.1114 -9.4293 4.8321 C 0 0 0 0 0 0 -2.4160 -8.9047 4.6766 C 0 0 0 0 0 0 -3.5327 -9.6199 5.1504 C 0 0 0 0 0 0 -3.3556 -10.8664 5.7800 C 0 0 0 0 0 0 -2.0610 -11.3974 5.9350 C 0 0 0 0 0 0 -0.9435 -10.6824 5.4619 C 0 0 0 0 0 0 0.7650 -1.5993 -3.7831 H 0 0 0 0 0 0 -1.0095 -1.5227 -3.6568 H 0 0 0 0 0 0 -0.1281 -0.3012 -4.5658 H 0 0 0 0 0 0 -0.0478 -2.8082 -1.9274 H 0 0 0 0 0 0 0.2771 -2.2032 2.3269 H 0 0 0 0 0 0 0.3574 0.2468 1.9784 H 0 0 0 0 0 0 0.1855 1.6273 -1.3019 H 0 0 0 0 0 0 -0.0315 -4.7521 -0.5156 H 0 0 0 0 0 0 -0.0205 -6.5371 0.7300 H 0 0 0 0 0 0 -2.5645 -7.9478 4.1958 H 0 0 0 0 0 0 -4.5254 -9.2104 5.0319 H 0 0 0 0 0 0 -4.2124 -11.4143 6.1448 H 0 0 0 0 0 0 -1.9251 -12.3539 6.4187 H 0 0 0 0 0 0 0.0441 -11.1021 5.5879 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02208645 > 17_R_19_15_20_18 > 19.4946 > 7.01033e-05 > 1 > 17_R_19_15_20_18 > 17_R_19_15_20_18 > ZINC02208645-956 $$$$ ZINC02208649 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -12.5924 5.8379 -0.7422 C 0 0 0 0 0 0 -12.4911 5.6757 0.6650 O 0 0 0 0 0 0 -11.3472 5.0927 1.1714 C 0 0 0 0 0 0 -10.2582 4.6393 0.3859 C 0 0 0 0 0 0 -9.1247 4.0532 0.9936 C 0 0 0 0 0 0 -9.0841 3.9212 2.4010 C 0 0 0 0 0 0 -10.1614 4.3690 3.1877 C 0 0 0 0 0 0 -11.2824 4.9499 2.5706 C 0 0 0 0 0 0 -12.3310 5.3871 3.3185 O 0 0 0 0 0 0 -8.0125 3.5936 0.1458 C 0 0 0 0 0 0 -6.9561 3.0532 0.6400 N 0 0 0 0 0 0 -6.0090 2.6721 -0.2068 N 0 0 0 0 0 0 -4.8253 2.0853 0.2080 C 0 0 0 0 0 0 -4.4788 1.8343 1.4224 N 0 0 0 0 0 0 -3.2218 1.2461 1.4440 C 0 0 0 0 0 0 -2.6279 0.8803 2.4571 O 0 0 0 0 0 0 -2.5754 1.0568 0.0537 C 0 0 1 0 0 0 -2.4395 -0.0115 -0.1155 H 0 0 0 0 0 0 -3.7484 1.6810 -1.1491 S 0 0 0 0 0 0 -1.2420 1.7906 -0.0781 C 0 0 0 0 0 0 -0.0812 1.0737 -0.4434 C 0 0 0 0 0 0 1.1538 1.7377 -0.5773 C 0 0 0 0 0 0 1.2375 3.1244 -0.3496 C 0 0 0 0 0 0 0.0850 3.8477 0.0114 C 0 0 0 0 0 0 -1.1501 3.1846 0.1450 C 0 0 0 0 0 0 -11.8004 6.4815 -1.1275 H 0 0 0 0 0 0 -12.5616 4.8770 -1.2577 H 0 0 0 0 0 0 -13.5453 6.3095 -0.9826 H 0 0 0 0 0 0 -10.2766 4.7341 -0.6884 H 0 0 0 0 0 0 -8.2268 3.4760 2.8873 H 0 0 0 0 0 0 -10.1277 4.2670 4.2626 H 0 0 0 0 0 0 -12.9886 5.7457 2.7380 H 0 0 0 0 0 0 -8.1095 3.7261 -0.9331 H 0 0 0 0 0 0 -6.1488 2.8179 -1.1957 H 0 0 0 0 0 0 -0.1304 0.0091 -0.6211 H 0 0 0 0 0 0 2.0384 1.1825 -0.8539 H 0 0 0 0 0 0 2.1853 3.6331 -0.4505 H 0 0 0 0 0 0 0.1478 4.9118 0.1879 H 0 0 0 0 0 0 -2.0280 3.7506 0.4239 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02208649 > 17_S_19_15_20_18 > 19.4946 > 9.25782e-05 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC02208649-957 $$$$ ZINC02213593 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.4194 6.0171 2.3974 C 0 0 0 0 0 0 1.7205 5.2318 1.1373 C 0 0 0 0 0 0 2.3666 5.8569 0.0531 C 0 0 0 0 0 0 2.6484 5.1287 -1.1204 C 0 0 0 0 0 0 2.2813 3.7683 -1.2095 C 0 0 0 0 0 0 1.6319 3.1326 -0.1237 C 0 0 0 0 0 0 1.3541 3.8744 1.0426 C 0 0 0 0 0 0 1.2382 1.7321 -0.1808 C 0 0 0 0 0 0 1.9465 0.5684 -0.1411 C 0 0 0 0 0 0 1.0009 -0.4496 -0.2094 C 0 0 0 0 0 0 -0.2472 -0.0130 -0.3180 N 0 0 0 0 0 0 -0.0852 1.3381 -0.2904 N 0 0 0 0 0 0 -0.8731 1.9715 -0.3513 H 0 0 0 0 0 0 1.7323 -1.7466 -0.1483 C 0 0 0 0 0 0 1.2218 -2.8648 -0.2240 O 0 0 0 0 0 0 3.0482 -1.4410 -0.0336 N 0 0 0 0 0 0 3.3273 0.0178 -0.0214 C 0 0 1 0 0 0 3.7686 0.2940 0.9370 H 0 0 0 0 0 0 4.1964 0.4911 -1.1823 C 0 0 0 0 0 0 3.9657 0.0205 -2.4960 C 0 0 0 0 0 0 4.7571 0.4814 -3.5658 C 0 0 0 0 0 0 5.7825 1.4168 -3.3307 C 0 0 0 0 0 0 6.0173 1.8884 -2.0249 C 0 0 0 0 0 0 5.2289 1.4284 -0.9536 C 0 0 0 0 0 0 5.4730 1.8872 0.2966 F 0 0 0 0 0 0 4.1222 -2.4364 0.0473 C 0 0 0 0 0 0 5.1969 -2.0793 1.0866 C 0 0 0 0 0 0 4.6020 -1.9967 2.3650 O 0 0 0 0 0 0 2.5508 3.0807 -2.3595 O 0 0 0 0 0 0 3.3474 5.8069 -2.2835 C 0 0 0 0 0 0 0.4628 6.5311 2.3016 H 0 0 0 0 0 0 1.3716 5.3605 3.2667 H 0 0 0 0 0 0 2.1930 6.7629 2.5836 H 0 0 0 0 0 0 2.6475 6.8980 0.1220 H 0 0 0 0 0 0 0.8613 3.3888 1.8727 H 0 0 0 0 0 0 3.1752 -0.6899 -2.6926 H 0 0 0 0 0 0 4.5731 0.1230 -4.5690 H 0 0 0 0 0 0 6.3859 1.7769 -4.1514 H 0 0 0 0 0 0 6.7999 2.6092 -1.8402 H 0 0 0 0 0 0 3.7083 -3.4184 0.2853 H 0 0 0 0 0 0 4.5782 -2.5303 -0.9386 H 0 0 0 0 0 0 5.9638 -2.8552 1.1033 H 0 0 0 0 0 0 5.7035 -1.1440 0.8438 H 0 0 0 0 0 0 5.2766 -1.8608 3.0153 H 0 0 0 0 0 0 2.3980 2.1506 -2.2710 H 0 0 0 0 0 0 2.7126 5.7789 -3.1694 H 0 0 0 0 0 0 3.5831 6.8477 -2.0628 H 0 0 0 0 0 0 4.2771 5.2866 -2.5152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02213593 > 17_R_16_19_9_18 > 45.7455 > 6.03209e-05 > 1 > 17_R_16_19_9_18 > 17_R_16_19_9_18 > ZINC02213593-958 $$$$ ZINC02213593 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0909 6.0741 2.3513 C 0 0 0 0 0 0 1.5438 5.2778 1.1454 C 0 0 0 0 0 0 2.3244 5.8887 0.1456 C 0 0 0 0 0 0 2.7350 5.1516 -0.9833 C 0 0 0 0 0 0 2.3668 3.7938 -1.1143 C 0 0 0 0 0 0 1.5935 3.1680 -0.1033 C 0 0 0 0 0 0 1.1807 3.9230 1.0143 C 0 0 0 0 0 0 1.2062 1.7562 -0.1558 C 0 0 0 0 0 0 2.0209 0.5861 -0.1597 C 0 0 0 0 0 0 1.1513 -0.4159 -0.1277 C 0 0 0 0 0 0 -0.1313 0.0452 -0.1420 N 0 0 0 0 0 0 -0.0960 1.4087 -0.1572 N 0 0 0 0 0 0 -0.9800 -0.5058 -0.1129 H 0 0 0 0 0 0 1.8218 -1.6974 -0.0628 C 0 0 0 0 0 0 1.2694 -2.7967 -0.0583 O 0 0 0 0 0 0 3.1452 -1.4052 -0.0371 N 0 0 0 0 0 0 3.4197 0.0598 -0.0977 C 0 0 1 0 0 0 3.9079 0.3793 0.8237 H 0 0 0 0 0 0 4.2314 0.4666 -1.3223 C 0 0 0 0 0 0 3.8588 0.0239 -2.6130 C 0 0 0 0 0 0 4.6044 0.4154 -3.7418 C 0 0 0 0 0 0 5.7275 1.2503 -3.5882 C 0 0 0 0 0 0 6.1069 1.6889 -2.3051 C 0 0 0 0 0 0 5.3644 1.2982 -1.1750 C 0 0 0 0 0 0 5.7543 1.7142 0.0533 F 0 0 0 0 0 0 4.2230 -2.3933 0.0428 C 0 0 0 0 0 0 5.2224 -2.0774 1.1662 C 0 0 0 0 0 0 4.5416 -2.0622 2.4038 O 0 0 0 0 0 0 2.7562 3.1195 -2.2381 O 0 0 0 0 0 0 3.5679 5.8220 -2.0595 C 0 0 0 0 0 0 0.1405 6.5650 2.1409 H 0 0 0 0 0 0 0.9588 5.4270 3.2189 H 0 0 0 0 0 0 1.8238 6.8387 2.6105 H 0 0 0 0 0 0 2.6028 6.9280 0.2415 H 0 0 0 0 0 0 0.5791 3.4459 1.7747 H 0 0 0 0 0 0 2.9949 -0.6114 -2.7452 H 0 0 0 0 0 0 4.3117 0.0811 -4.7273 H 0 0 0 0 0 0 6.2964 1.5580 -4.4536 H 0 0 0 0 0 0 6.9667 2.3305 -2.1826 H 0 0 0 0 0 0 3.8102 -3.3924 0.1959 H 0 0 0 0 0 0 4.7401 -2.4213 -0.9166 H 0 0 0 0 0 0 5.9986 -2.8436 1.1967 H 0 0 0 0 0 0 5.7281 -1.1246 1.0018 H 0 0 0 0 0 0 5.1671 -1.9282 3.1020 H 0 0 0 0 0 0 2.4624 2.2216 -2.2561 H 0 0 0 0 0 0 3.0306 5.8112 -3.0079 H 0 0 0 0 0 0 3.7982 6.8567 -1.8068 H 0 0 0 0 0 0 4.5069 5.2846 -2.1939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02213593 > 17_R_16_19_9_18 > 40.2665 > 8.72939e-05 > 1 > 17_R_16_19_9_18 > 17_R_16_19_9_18 > ZINC02213593-959 $$$$ ZINC02218054 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0989 1.0562 0.4250 C 0 0 0 0 0 0 0.3009 -0.3393 0.2584 O 0 0 0 0 0 0 0.8150 -0.7798 -0.9407 C 0 0 0 0 0 0 1.2752 0.0727 -1.9744 C 0 0 0 0 0 0 1.7822 -0.4694 -3.1709 C 0 0 0 0 0 0 1.8370 -1.8636 -3.3495 C 0 0 0 0 0 0 1.3865 -2.7247 -2.3253 C 0 0 0 0 0 0 0.8790 -2.1737 -1.1305 C 0 0 0 0 0 0 1.4063 -4.2377 -2.4989 C 0 0 1 0 0 0 1.3033 -4.7377 -1.5348 H 0 0 0 0 0 0 0.3242 -4.6592 -3.4322 C 0 0 0 0 0 0 -1.0266 -4.6429 -3.6154 C 0 0 0 0 0 0 -1.2280 -5.3010 -4.8179 N 0 0 0 0 0 0 -2.1315 -5.4497 -5.2503 H 0 0 0 0 0 0 -0.0761 -5.7310 -5.4007 N 0 0 0 0 0 0 0.8443 -5.3344 -4.5319 C 0 0 0 0 0 0 2.3250 -5.3805 -4.3723 C 0 0 0 0 0 0 3.1210 -5.8698 -5.1748 O 0 0 0 0 0 0 2.6070 -4.7562 -3.2028 N 0 0 0 0 0 0 3.9678 -4.5669 -2.6878 C 0 0 0 0 0 0 4.0586 -4.5960 -1.1533 C 0 0 0 0 0 0 3.6418 -5.8605 -0.6802 O 0 0 0 0 0 0 -2.1309 -4.1128 -2.8276 C 0 0 0 0 0 0 -2.9874 -5.0131 -2.1593 C 0 0 0 0 0 0 -4.0755 -4.5420 -1.3992 C 0 0 0 0 0 0 -4.3184 -3.1591 -1.3057 C 0 0 0 0 0 0 -3.4720 -2.2523 -1.9707 C 0 0 0 0 0 0 -2.3805 -2.7219 -2.7261 C 0 0 0 0 0 0 -1.5871 -1.8083 -3.3577 O 0 0 0 0 0 0 1.0440 1.6003 0.4054 H 0 0 0 0 0 0 -0.5662 1.4573 -0.3412 H 0 0 0 0 0 0 -0.3663 1.2393 1.3935 H 0 0 0 0 0 0 1.2460 1.1469 -1.8758 H 0 0 0 0 0 0 2.1245 0.1889 -3.9565 H 0 0 0 0 0 0 2.2184 -2.2636 -4.2787 H 0 0 0 0 0 0 0.5176 -2.8233 -0.3463 H 0 0 0 0 0 0 4.6301 -5.3318 -3.0985 H 0 0 0 0 0 0 4.3401 -3.6117 -3.0591 H 0 0 0 0 0 0 5.0931 -4.4314 -0.8479 H 0 0 0 0 0 0 3.4688 -3.8027 -0.6922 H 0 0 0 0 0 0 3.8385 -5.9271 0.2436 H 0 0 0 0 0 0 -2.8045 -6.0758 -2.2284 H 0 0 0 0 0 0 -4.7233 -5.2408 -0.8893 H 0 0 0 0 0 0 -5.1522 -2.7916 -0.7250 H 0 0 0 0 0 0 -3.6569 -1.1901 -1.8997 H 0 0 0 0 0 0 -0.7303 -2.1504 -3.5767 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218054 > 9_S_19_11_7_10 > 48.2676 > 6.12061e-05 > 1 > 9_S_19_11_7_10 > 9_S_19_11_7_10 > ZINC02218054-960 $$$$ ZINC02218054 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4130 1.2434 0.4195 C 0 0 0 0 0 0 0.6040 -0.1566 0.2805 O 0 0 0 0 0 0 0.9808 -0.6383 -0.9534 C 0 0 0 0 0 0 1.3405 0.1784 -2.0537 C 0 0 0 0 0 0 1.7146 -0.4039 -3.2799 C 0 0 0 0 0 0 1.7351 -1.8032 -3.4222 C 0 0 0 0 0 0 1.3797 -2.6286 -2.3333 C 0 0 0 0 0 0 1.0066 -2.0378 -1.1083 C 0 0 0 0 0 0 1.3811 -4.1449 -2.4632 C 0 0 1 0 0 0 1.2605 -4.6180 -1.4875 H 0 0 0 0 0 0 0.3259 -4.6114 -3.4129 C 0 0 0 0 0 0 -1.0750 -4.6947 -3.6686 C 0 0 0 0 0 0 -1.2933 -5.3952 -4.7995 N 0 0 0 0 0 0 0.0840 -6.3158 -6.1040 H 0 0 0 0 0 0 -0.0675 -5.7626 -5.2700 N 0 0 0 0 0 0 0.8788 -5.2907 -4.4104 C 0 0 0 0 0 0 2.3194 -5.3471 -4.2803 C 0 0 0 0 0 0 3.0920 -5.8787 -5.0767 O 0 0 0 0 0 0 2.6006 -4.6809 -3.1346 N 0 0 0 0 0 0 3.9500 -4.4665 -2.6053 C 0 0 0 0 0 0 4.0308 -4.6409 -1.0808 C 0 0 0 0 0 0 3.6354 -5.9534 -0.7382 O 0 0 0 0 0 0 -2.2111 -4.2027 -2.8839 C 0 0 0 0 0 0 -3.1381 -5.1532 -2.4031 C 0 0 0 0 0 0 -4.2532 -4.7548 -1.6412 C 0 0 0 0 0 0 -4.4546 -3.3921 -1.3572 C 0 0 0 0 0 0 -3.5435 -2.4342 -1.8394 C 0 0 0 0 0 0 -2.4247 -2.8286 -2.5993 C 0 0 0 0 0 0 -1.5913 -1.8459 -3.0516 O 0 0 0 0 0 0 1.3484 1.7880 0.2852 H 0 0 0 0 0 0 -0.3287 1.6172 -0.2880 H 0 0 0 0 0 0 0.0480 1.4587 1.4236 H 0 0 0 0 0 0 1.3349 1.2552 -1.9832 H 0 0 0 0 0 0 1.9824 0.2278 -4.1147 H 0 0 0 0 0 0 2.0185 -2.2354 -4.3716 H 0 0 0 0 0 0 0.7215 -2.6587 -0.2713 H 0 0 0 0 0 0 4.6527 -5.1520 -3.0831 H 0 0 0 0 0 0 4.2702 -3.4609 -2.8793 H 0 0 0 0 0 0 5.0573 -4.4813 -0.7474 H 0 0 0 0 0 0 3.4141 -3.9101 -0.5556 H 0 0 0 0 0 0 3.8034 -6.0990 0.1824 H 0 0 0 0 0 0 -2.9889 -6.1991 -2.6298 H 0 0 0 0 0 0 -4.9545 -5.4937 -1.2811 H 0 0 0 0 0 0 -5.3101 -3.0787 -0.7770 H 0 0 0 0 0 0 -3.7037 -1.3869 -1.6286 H 0 0 0 0 0 0 -0.7466 -2.1555 -3.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218054 > 9_S_19_11_7_10 > 44.1059 > 6.94182e-05 > 1 > 9_S_19_11_7_10 > 9_S_19_11_7_10 > ZINC02218054-961 $$$$ ZINC02218054 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.4130 1.2434 0.4195 C 0 0 0 0 0 0 0.6040 -0.1566 0.2805 O 0 0 0 0 0 0 0.9808 -0.6383 -0.9534 C 0 0 0 0 0 0 1.3405 0.1784 -2.0537 C 0 0 0 0 0 0 1.7146 -0.4039 -3.2799 C 0 0 0 0 0 0 1.7351 -1.8032 -3.4222 C 0 0 0 0 0 0 1.3797 -2.6286 -2.3333 C 0 0 0 0 0 0 1.0066 -2.0378 -1.1083 C 0 0 0 0 0 0 1.3811 -4.1449 -2.4632 C 0 0 1 0 0 0 1.2605 -4.6180 -1.4875 H 0 0 0 0 0 0 0.3259 -4.6114 -3.4129 C 0 0 0 0 0 0 -1.0750 -4.6947 -3.6686 C 0 0 0 0 0 0 -1.2933 -5.3952 -4.7995 N 0 0 0 0 0 0 0.0840 -6.3158 -6.1040 H 0 0 0 0 0 0 -0.0675 -5.7626 -5.2700 N 0 0 0 0 0 0 0.8788 -5.2907 -4.4104 C 0 0 0 0 0 0 2.3194 -5.3471 -4.2803 C 0 0 0 0 0 0 3.0920 -5.8787 -5.0767 O 0 0 0 0 0 0 2.6006 -4.6809 -3.1346 N 0 0 0 0 0 0 3.9500 -4.4665 -2.6053 C 0 0 0 0 0 0 4.0308 -4.6409 -1.0808 C 0 0 0 0 0 0 3.6354 -5.9534 -0.7382 O 0 0 0 0 0 0 -2.2111 -4.2027 -2.8839 C 0 0 0 0 0 0 -3.1381 -5.1532 -2.4031 C 0 0 0 0 0 0 -4.2532 -4.7548 -1.6412 C 0 0 0 0 0 0 -4.4546 -3.3921 -1.3572 C 0 0 0 0 0 0 -3.5435 -2.4342 -1.8394 C 0 0 0 0 0 0 -2.4247 -2.8286 -2.5993 C 0 0 0 0 0 0 -1.5913 -1.8459 -3.0516 O 0 0 0 0 0 0 1.3484 1.7880 0.2852 H 0 0 0 0 0 0 -0.3287 1.6172 -0.2880 H 0 0 0 0 0 0 0.0480 1.4587 1.4236 H 0 0 0 0 0 0 1.3349 1.2552 -1.9832 H 0 0 0 0 0 0 1.9824 0.2278 -4.1147 H 0 0 0 0 0 0 2.0185 -2.2354 -4.3716 H 0 0 0 0 0 0 0.7215 -2.6587 -0.2713 H 0 0 0 0 0 0 4.6527 -5.1520 -3.0831 H 0 0 0 0 0 0 4.2702 -3.4609 -2.8793 H 0 0 0 0 0 0 5.0573 -4.4813 -0.7474 H 0 0 0 0 0 0 3.4141 -3.9101 -0.5556 H 0 0 0 0 0 0 3.8034 -6.0990 0.1824 H 0 0 0 0 0 0 -2.9889 -6.1991 -2.6298 H 0 0 0 0 0 0 -4.9545 -5.4937 -1.2811 H 0 0 0 0 0 0 -5.3101 -3.0787 -0.7770 H 0 0 0 0 0 0 -3.7037 -1.3869 -1.6286 H 0 0 0 0 0 0 -0.7466 -2.1555 -3.3457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218054 > 9_S_19_11_7_10 > 44.1059 > 6.94182e-05 > 1 > 9_S_19_11_7_10 > 9_S_19_11_7_10 > ZINC02218054-962 $$$$ ZINC02218057 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0231 1.5944 -5.8774 C 0 0 0 0 0 0 -0.1785 2.3118 -4.9902 O 0 0 0 0 0 0 -0.4988 3.6205 -4.7037 C 0 0 0 0 0 0 -1.6092 4.3094 -5.2510 C 0 0 0 0 0 0 -1.8630 5.6470 -4.8921 C 0 0 0 0 0 0 -1.0144 6.3118 -3.9880 C 0 0 0 0 0 0 0.1019 5.6410 -3.4415 C 0 0 0 0 0 0 0.3452 4.2994 -3.8034 C 0 0 0 0 0 0 1.0310 6.3167 -2.4389 C 0 0 2 0 0 0 2.0329 5.8903 -2.5111 H 0 0 0 0 0 0 0.4681 6.1948 -1.0623 C 0 0 0 0 0 0 0.0357 5.2870 -0.1417 C 0 0 0 0 0 0 -0.3996 6.0511 0.9301 N 0 0 0 0 0 0 -0.7764 5.6766 1.7919 H 0 0 0 0 0 0 -0.2667 7.3911 0.7307 N 0 0 0 0 0 0 0.2498 7.4442 -0.4900 C 0 0 0 0 0 0 0.6844 8.4698 -1.4792 C 0 0 0 0 0 0 0.6663 9.6910 -1.3180 O 0 0 0 0 0 0 1.1241 7.7902 -2.5648 N 0 0 0 0 0 0 1.7622 8.3937 -3.7317 C 0 0 0 0 0 0 3.1892 8.8582 -3.4058 C 0 0 0 0 0 0 4.0029 7.7224 -3.1915 O 0 0 0 0 0 0 -0.0246 3.8302 -0.1500 C 0 0 0 0 0 0 -1.2464 3.1827 0.1339 C 0 0 0 0 0 0 -1.3391 1.7775 0.1079 C 0 0 0 0 0 0 -0.2044 1.0053 -0.2028 C 0 0 0 0 0 0 1.0203 1.6397 -0.4824 C 0 0 0 0 0 0 1.1143 3.0442 -0.4534 C 0 0 0 0 0 0 2.3235 3.6249 -0.7092 O 0 0 0 0 0 0 -0.6431 0.5794 -5.9931 H 0 0 0 0 0 0 -2.0401 1.5234 -5.4893 H 0 0 0 0 0 0 -1.0435 2.0535 -6.8666 H 0 0 0 0 0 0 -2.2839 3.8329 -5.9450 H 0 0 0 0 0 0 -2.7160 6.1629 -5.3084 H 0 0 0 0 0 0 -1.2344 7.3333 -3.7138 H 0 0 0 0 0 0 1.1889 3.7723 -3.3804 H 0 0 0 0 0 0 1.7691 7.6910 -4.5662 H 0 0 0 0 0 0 1.1622 9.2466 -4.0527 H 0 0 0 0 0 0 3.5933 9.4263 -4.2450 H 0 0 0 0 0 0 3.2141 9.5159 -2.5350 H 0 0 0 0 0 0 4.8941 8.0068 -3.0434 H 0 0 0 0 0 0 -2.1267 3.7693 0.3528 H 0 0 0 0 0 0 -2.2820 1.2928 0.3172 H 0 0 0 0 0 0 -0.2711 -0.0728 -0.2292 H 0 0 0 0 0 0 1.8926 1.0477 -0.7189 H 0 0 0 0 0 0 2.3024 4.5631 -0.5862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218057 > 9_R_19_11_7_10 > 45.4331 > 8.23643e-05 > 1 > 9_R_19_11_7_10 > 9_R_19_11_7_10 > ZINC02218057-963 $$$$ ZINC02218057 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0017 1.5940 -5.9067 C 0 0 0 0 0 0 -0.1352 2.3192 -5.0477 O 0 0 0 0 0 0 -0.4603 3.6236 -4.7470 C 0 0 0 0 0 0 -1.5716 4.3147 -5.2893 C 0 0 0 0 0 0 -1.8292 5.6482 -4.9183 C 0 0 0 0 0 0 -0.9833 6.3066 -4.0070 C 0 0 0 0 0 0 0.1338 5.6334 -3.4645 C 0 0 0 0 0 0 0.3806 4.2960 -3.8390 C 0 0 0 0 0 0 1.0618 6.3031 -2.4565 C 0 0 2 0 0 0 2.0636 5.8755 -2.5227 H 0 0 0 0 0 0 0.4917 6.1967 -1.0793 C 0 0 0 0 0 0 0.0183 5.3002 -0.0784 C 0 0 0 0 0 0 -0.4373 5.9966 0.9831 N 0 0 0 0 0 0 -0.5320 8.0817 1.2860 H 0 0 0 0 0 0 -0.2694 7.3163 0.6782 N 0 0 0 0 0 0 0.2814 7.4017 -0.5664 C 0 0 0 0 0 0 0.6919 8.4410 -1.4867 C 0 0 0 0 0 0 0.6419 9.6534 -1.2823 O 0 0 0 0 0 0 1.1513 7.7852 -2.5792 N 0 0 0 0 0 0 1.7915 8.4039 -3.7360 C 0 0 0 0 0 0 3.2003 8.9073 -3.3897 C 0 0 0 0 0 0 4.0277 7.7964 -3.1090 O 0 0 0 0 0 0 -0.0311 3.8347 -0.0945 C 0 0 0 0 0 0 -1.2306 3.1940 0.2856 C 0 0 0 0 0 0 -1.3464 1.7915 0.2334 C 0 0 0 0 0 0 -0.2574 1.0148 -0.2031 C 0 0 0 0 0 0 0.9469 1.6414 -0.5740 C 0 0 0 0 0 0 1.0692 3.0433 -0.5138 C 0 0 0 0 0 0 2.2725 3.5985 -0.8486 O 0 0 0 0 0 0 -0.6260 0.5772 -6.0206 H 0 0 0 0 0 0 -2.0093 1.5289 -5.4939 H 0 0 0 0 0 0 -1.0447 2.0426 -6.9000 H 0 0 0 0 0 0 -2.2437 3.8427 -5.9889 H 0 0 0 0 0 0 -2.6832 6.1652 -5.3310 H 0 0 0 0 0 0 -1.2064 7.3249 -3.7250 H 0 0 0 0 0 0 1.2240 3.7660 -3.4190 H 0 0 0 0 0 0 1.8323 7.6960 -4.5651 H 0 0 0 0 0 0 1.1731 9.2377 -4.0719 H 0 0 0 0 0 0 3.6170 9.4523 -4.2381 H 0 0 0 0 0 0 3.1884 9.5961 -2.5431 H 0 0 0 0 0 0 4.9158 8.0979 -2.9767 H 0 0 0 0 0 0 -2.0709 3.7910 0.6095 H 0 0 0 0 0 0 -2.2718 1.3145 0.5223 H 0 0 0 0 0 0 -0.3420 -0.0609 -0.2496 H 0 0 0 0 0 0 1.7854 1.0433 -0.8999 H 0 0 0 0 0 0 2.3504 4.4956 -0.5612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218057 > 9_R_19_11_7_10 > 41.0994 > 5.66671e-05 > 1 > 9_R_19_11_7_10 > 9_R_19_11_7_10 > ZINC02218057-964 $$$$ ZINC02218057 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.0017 1.5940 -5.9067 C 0 0 0 0 0 0 -0.1352 2.3192 -5.0477 O 0 0 0 0 0 0 -0.4603 3.6236 -4.7470 C 0 0 0 0 0 0 -1.5716 4.3147 -5.2893 C 0 0 0 0 0 0 -1.8292 5.6482 -4.9183 C 0 0 0 0 0 0 -0.9833 6.3066 -4.0070 C 0 0 0 0 0 0 0.1338 5.6334 -3.4645 C 0 0 0 0 0 0 0.3806 4.2960 -3.8390 C 0 0 0 0 0 0 1.0618 6.3031 -2.4565 C 0 0 2 0 0 0 2.0636 5.8755 -2.5227 H 0 0 0 0 0 0 0.4917 6.1967 -1.0793 C 0 0 0 0 0 0 0.0183 5.3002 -0.0784 C 0 0 0 0 0 0 -0.4373 5.9966 0.9831 N 0 0 0 0 0 0 -0.5320 8.0817 1.2860 H 0 0 0 0 0 0 -0.2694 7.3163 0.6782 N 0 0 0 0 0 0 0.2814 7.4017 -0.5664 C 0 0 0 0 0 0 0.6919 8.4410 -1.4867 C 0 0 0 0 0 0 0.6419 9.6534 -1.2823 O 0 0 0 0 0 0 1.1513 7.7852 -2.5792 N 0 0 0 0 0 0 1.7915 8.4039 -3.7360 C 0 0 0 0 0 0 3.2003 8.9073 -3.3897 C 0 0 0 0 0 0 4.0277 7.7964 -3.1090 O 0 0 0 0 0 0 -0.0311 3.8347 -0.0945 C 0 0 0 0 0 0 -1.2306 3.1940 0.2856 C 0 0 0 0 0 0 -1.3464 1.7915 0.2334 C 0 0 0 0 0 0 -0.2574 1.0148 -0.2031 C 0 0 0 0 0 0 0.9469 1.6414 -0.5740 C 0 0 0 0 0 0 1.0692 3.0433 -0.5138 C 0 0 0 0 0 0 2.2725 3.5985 -0.8486 O 0 0 0 0 0 0 -0.6260 0.5772 -6.0206 H 0 0 0 0 0 0 -2.0093 1.5289 -5.4939 H 0 0 0 0 0 0 -1.0447 2.0426 -6.9000 H 0 0 0 0 0 0 -2.2437 3.8427 -5.9889 H 0 0 0 0 0 0 -2.6832 6.1652 -5.3310 H 0 0 0 0 0 0 -1.2064 7.3249 -3.7250 H 0 0 0 0 0 0 1.2240 3.7660 -3.4190 H 0 0 0 0 0 0 1.8323 7.6960 -4.5651 H 0 0 0 0 0 0 1.1731 9.2377 -4.0719 H 0 0 0 0 0 0 3.6170 9.4523 -4.2381 H 0 0 0 0 0 0 3.1884 9.5961 -2.5431 H 0 0 0 0 0 0 4.9158 8.0979 -2.9767 H 0 0 0 0 0 0 -2.0709 3.7910 0.6095 H 0 0 0 0 0 0 -2.2718 1.3145 0.5223 H 0 0 0 0 0 0 -0.3420 -0.0609 -0.2496 H 0 0 0 0 0 0 1.7854 1.0433 -0.8999 H 0 0 0 0 0 0 2.3504 4.4956 -0.5612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02218057 > 9_R_19_11_7_10 > 41.0994 > 5.66671e-05 > 1 > 9_R_19_11_7_10 > 9_R_19_11_7_10 > ZINC02218057-965 $$$$ ZINC02218983 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.1303 5.6016 -0.8211 C 0 0 0 0 0 0 2.1325 4.1307 -0.4208 C 0 0 0 0 0 0 0.9820 3.4581 -0.2542 C 0 0 0 0 0 0 1.0069 2.0701 0.1310 C 0 0 0 0 0 0 2.1852 1.4405 0.3492 C 0 0 0 0 0 0 3.4599 2.1451 0.1111 C 0 0 0 0 0 0 4.5506 1.5730 0.2065 O 0 0 0 0 0 0 3.3806 3.4699 -0.2369 N 0 0 0 0 0 0 4.6501 4.2056 -0.4338 C 0 0 0 0 0 0 5.3107 3.8869 -1.7880 C 0 0 0 0 0 0 4.4898 4.3527 -2.8459 O 0 0 0 0 0 0 5.0347 4.0751 -4.1245 C 0 0 0 0 0 0 2.2344 -0.0195 0.7962 C 0 0 2 0 0 0 2.8552 -0.5575 0.0779 H 0 0 0 0 0 0 0.8553 -0.6514 0.7302 C 0 0 0 0 0 0 -0.2558 0.0748 0.4795 C 0 0 0 0 0 0 -0.2034 1.4286 0.2593 O 0 0 0 0 0 0 -1.5473 -0.4119 0.4099 N 0 0 0 0 0 0 0.7996 -2.0660 0.9233 C 0 0 0 0 0 0 0.7173 -3.2150 1.0510 N 0 0 0 0 0 0 2.8245 -0.1748 2.1691 C 0 0 0 0 0 0 4.0044 -0.7890 2.5046 C 0 0 0 0 0 0 4.2740 -0.7608 3.9039 C 0 0 0 0 0 0 3.2961 -0.1221 4.6195 C 0 0 0 0 0 0 2.0237 0.4636 3.5859 S 0 0 0 0 0 0 2.7648 5.7877 -1.6873 H 0 0 0 0 0 0 1.1263 5.9282 -1.0939 H 0 0 0 0 0 0 2.4631 6.2284 0.0066 H 0 0 0 0 0 0 0.0307 3.9510 -0.3967 H 0 0 0 0 0 0 4.5456 5.2817 -0.3197 H 0 0 0 0 0 0 5.3452 3.9371 0.3640 H 0 0 0 0 0 0 6.2826 4.3800 -1.8392 H 0 0 0 0 0 0 5.4936 2.8167 -1.8948 H 0 0 0 0 0 0 5.1498 3.0015 -4.2802 H 0 0 0 0 0 0 4.3671 4.4561 -4.8973 H 0 0 0 0 0 0 6.0061 4.5542 -4.2534 H 0 0 0 0 0 0 -2.3294 0.2109 0.2614 H 0 0 0 0 0 0 -1.7866 -1.3769 0.5995 H 0 0 0 0 0 0 4.6813 -1.2486 1.7984 H 0 0 0 0 0 0 5.1646 -1.2029 4.3272 H 0 0 0 0 0 0 3.2441 0.0431 5.6861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 18 37 1 0 0 0 18 38 1 0 0 0 19 20 3 0 0 0 21 25 1 0 0 0 21 22 2 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 M END > ZINC02218983 > 13_S_21_5_15_14 > 47.5321 > 0.000131834 > 1 > 13_S_21_5_15_14 > 13_S_21_5_15_14 > ZINC02218983-966 $$$$ ZINC02222522 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.2005 -5.5506 -7.2335 C 0 0 0 0 0 0 -0.4277 -4.2503 -7.0331 N 0 0 0 0 0 0 -1.2724 -3.9128 -5.9830 C 0 0 0 0 0 0 -1.7298 -4.6702 -4.8906 C 0 0 0 0 0 0 -2.5929 -4.0194 -3.9777 C 0 0 0 0 0 0 -2.9644 -2.6662 -4.1836 C 0 0 0 0 0 0 -2.4877 -1.9288 -5.2922 C 0 0 0 0 0 0 -1.6315 -2.5953 -6.1837 C 0 0 0 0 0 0 -1.0308 -2.1302 -7.3164 O 0 0 0 0 0 0 -0.2767 -3.1366 -7.8637 C 0 0 0 0 0 0 0.3952 -3.0425 -8.8876 O 0 0 0 0 0 0 -4.0375 -1.8754 -2.9931 S 0 0 0 0 0 0 -5.1573 -2.7756 -2.6910 O 0 0 0 0 0 0 -4.2675 -0.4849 -3.4085 O 0 0 0 0 0 0 -3.0625 -1.8226 -1.5877 N 0 0 1 0 0 0 -1.9398 -0.8845 -1.5671 C 0 0 0 0 0 0 -1.1119 -1.0654 -0.2885 C 0 0 0 0 0 0 0.0597 -0.1341 -0.2490 C 0 0 0 0 0 0 1.3728 -0.4693 -0.4644 C 0 0 0 0 0 0 2.1532 0.6691 -0.3463 N 0 0 0 0 0 0 3.1560 0.6758 -0.4612 H 0 0 0 0 0 0 1.3741 1.7682 -0.0512 C 0 0 0 0 0 0 0.0360 1.2807 0.0166 C 0 0 0 0 0 0 -0.9800 2.2208 0.3090 C 0 0 0 0 0 0 -0.6764 3.5815 0.5232 C 0 0 0 0 0 0 0.6555 4.0333 0.4497 C 0 0 0 0 0 0 1.6880 3.1217 0.1610 C 0 0 0 0 0 0 -0.5581 -6.3287 -7.3211 H 0 0 0 0 0 0 0.8062 -5.5686 -8.1413 H 0 0 0 0 0 0 0.8494 -5.7923 -6.3916 H 0 0 0 0 0 0 -1.4359 -5.7007 -4.7532 H 0 0 0 0 0 0 -2.9790 -4.5437 -3.1149 H 0 0 0 0 0 0 -2.7711 -0.8970 -5.4411 H 0 0 0 0 0 0 -3.6760 -1.7017 -0.7836 H 0 0 0 0 0 0 -2.3234 0.1353 -1.6367 H 0 0 0 0 0 0 -1.3139 -1.0476 -2.4454 H 0 0 0 0 0 0 -0.7698 -2.0987 -0.2166 H 0 0 0 0 0 0 -1.7407 -0.8956 0.5865 H 0 0 0 0 0 0 1.8134 -1.4307 -0.6928 H 0 0 0 0 0 0 -2.0049 1.8884 0.3680 H 0 0 0 0 0 0 -1.4697 4.2824 0.7444 H 0 0 0 0 0 0 0.8826 5.0775 0.6144 H 0 0 0 0 0 0 2.7101 3.4631 0.1032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02222522 > 2.57334 > 0.000124442 > 1 > 15_R_12_16_34 > 15_R_12_16_34 > ZINC02222522-967 $$$$ ZINC02222691 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.1966 1.5092 -5.3030 C 0 0 0 0 0 0 -4.0110 2.0079 -4.4734 C 0 0 0 0 0 0 -3.9191 1.2342 -3.2900 O 0 0 0 0 0 0 -2.9417 1.4890 -2.4012 C 0 0 0 0 0 0 -2.0997 2.3702 -2.5758 O 0 0 0 0 0 0 -3.0094 0.6258 -1.1788 C 0 0 0 0 0 0 -3.4517 -0.6603 -1.2304 C 0 0 0 0 0 0 -3.6170 -1.4283 -0.1026 O 0 0 0 0 0 0 -3.3868 -0.9069 1.1421 C 0 0 0 0 0 0 -2.9426 0.3546 1.3194 C 0 0 0 0 0 0 -2.7039 1.3191 0.1650 C 0 0 1 0 0 0 -1.3033 1.8986 0.2570 C 0 0 0 0 0 0 -0.0771 1.2165 0.1469 C 0 0 0 0 0 0 1.1139 1.9658 0.2709 C 0 0 0 0 0 0 1.0673 3.3628 0.4978 C 0 0 0 0 0 0 -0.1709 4.0340 0.6057 C 0 0 0 0 0 0 -1.3455 3.2691 0.4830 C 0 0 0 0 0 0 -2.6841 3.6878 0.5437 N 0 0 0 0 0 0 -3.5002 2.6288 0.3728 C 0 0 0 0 0 0 -4.7310 2.6568 0.3836 O 0 0 0 0 0 0 -3.1075 5.0733 0.7375 C 0 0 0 0 0 0 -3.1365 5.8357 -0.5227 C 0 0 0 0 0 0 -3.1496 6.4477 -1.5790 C 0 0 0 0 0 0 -2.7342 0.8836 2.6306 C 0 0 0 0 0 0 -2.5867 1.2898 3.7053 N 0 0 0 0 0 0 -3.6502 -1.8244 2.1415 N 0 0 0 0 0 0 -3.7944 -1.4801 -2.4658 C 0 0 0 0 0 0 -5.2957 2.0851 -6.2230 H 0 0 0 0 0 0 -5.0708 0.4611 -5.5749 H 0 0 0 0 0 0 -6.1296 1.6032 -4.7467 H 0 0 0 0 0 0 -4.1444 3.0604 -4.2182 H 0 0 0 0 0 0 -3.0865 1.9221 -5.0463 H 0 0 0 0 0 0 -0.0445 0.1510 -0.0306 H 0 0 0 0 0 0 2.0700 1.4691 0.1884 H 0 0 0 0 0 0 1.9875 3.9219 0.5861 H 0 0 0 0 0 0 -0.2065 5.1007 0.7714 H 0 0 0 0 0 0 -4.1064 5.1094 1.1754 H 0 0 0 0 0 0 -2.4416 5.5786 1.4365 H 0 0 0 0 0 0 -3.1568 6.9732 -2.5074 H 0 0 0 0 0 0 -4.0378 -2.7318 1.9205 H 0 0 0 0 0 0 -3.6093 -1.5989 3.1277 H 0 0 0 0 0 0 -3.0611 -1.3268 -3.2580 H 0 0 0 0 0 0 -3.8068 -2.5443 -2.2289 H 0 0 0 0 0 0 -4.7818 -1.2106 -2.8415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 3 0 0 0 23 39 1 0 0 0 24 25 3 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC02222691 > 11_S_19_6_10_12 > 28.9981 > 3.30215e-05 > 1 > 11_S_19_6_10_12 > 11_S_19_6_10_12 > ZINC02222691-968 $$$$ ZINC02224268 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.5211 0.5265 1.4523 C 0 0 0 0 0 0 0.7366 1.6104 0.7465 C 0 0 0 0 0 0 -0.0902 1.2796 -0.3625 C 0 0 0 0 0 0 -0.8072 2.2590 -1.0105 C 0 0 0 0 0 0 -0.6934 3.5320 -0.5539 N 0 0 0 0 0 0 0.1326 3.8294 0.5457 C 0 0 0 0 0 0 0.8291 2.8685 1.1731 N 0 0 0 0 0 0 0.0686 5.1363 0.7901 N 0 0 0 0 0 0 -0.7896 5.5407 -0.1770 C 0 0 0 0 0 0 -1.2941 4.6597 -1.0204 N 0 0 0 0 0 0 -1.2414 7.2305 -0.3184 S 0 0 0 0 0 0 -0.3110 8.0683 1.0068 C 0 0 0 0 0 0 -0.5361 9.5771 1.0946 C 0 0 0 0 0 0 0.1162 10.2283 1.9067 O 0 0 0 0 0 0 -1.4480 10.0970 0.2538 N 0 0 0 0 0 0 -1.8830 11.4389 0.0799 C 0 0 0 0 0 0 -2.6746 11.7134 -1.0559 C 0 0 0 0 0 0 -3.1552 13.0147 -1.2961 C 0 0 0 0 0 0 -2.8529 14.0546 -0.3994 C 0 0 0 0 0 0 -2.0712 13.7916 0.7415 C 0 0 0 0 0 0 -1.5903 12.4902 0.9830 C 0 0 0 0 0 0 -3.3233 15.3102 -0.6423 O 0 0 0 0 0 0 -1.7087 1.9820 -2.1988 C 0 0 0 0 0 0 2.2101 0.0434 0.7596 H 0 0 0 0 0 0 2.1032 0.9394 2.2773 H 0 0 0 0 0 0 0.8472 -0.2284 1.8572 H 0 0 0 0 0 0 -0.1563 0.2490 -0.6999 H 0 0 0 0 0 0 -0.5797 7.6208 1.9640 H 0 0 0 0 0 0 0.7534 7.8828 0.8603 H 0 0 0 0 0 0 -1.8489 9.4103 -0.3698 H 0 0 0 0 0 0 -2.9185 10.9297 -1.7580 H 0 0 0 0 0 0 -3.7569 13.2159 -2.1704 H 0 0 0 0 0 0 -1.8332 14.5771 1.4429 H 0 0 0 0 0 0 -1.0030 12.3255 1.8732 H 0 0 0 0 0 0 -3.0619 15.9439 0.0075 H 0 0 0 0 0 0 -2.7323 2.2818 -1.9718 H 0 0 0 0 0 0 -1.3737 2.5528 -3.0655 H 0 0 0 0 0 0 -1.7107 0.9249 -2.4632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 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 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 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 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02224268 > -49.7353 > 0.00010621 > 1 > ZINC02224268-969 $$$$ ZINC02228301 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0865 0.8751 -0.1453 C 0 0 0 0 0 0 -0.7419 1.5958 1.0096 C 0 0 0 0 0 0 -2.0969 2.1017 1.0078 C 0 0 0 0 0 0 -2.4722 2.6219 2.2306 C 0 0 0 0 0 0 -1.1600 2.5887 3.3712 S 0 0 0 0 0 0 -0.1002 1.8300 2.2111 C 0 0 0 0 0 0 1.2812 1.5451 2.6292 C 0 0 0 0 0 0 2.1502 1.1673 1.8424 O 0 0 0 0 0 0 1.4997 1.7387 3.9415 O 0 0 0 0 0 0 2.7888 1.4928 4.4742 C 0 0 0 0 0 0 -3.7086 3.1369 2.6198 N 0 0 0 0 0 0 -4.1256 3.5228 3.9510 C 0 0 1 0 0 0 -3.3867 4.2167 4.3552 H 0 0 0 0 0 0 -5.4896 4.1348 3.9285 C 0 0 0 0 0 0 -5.9781 5.2269 3.1889 C 0 0 0 0 0 0 -7.3296 5.6006 3.3697 C 0 0 0 0 0 0 -8.1597 4.8886 4.2708 C 0 0 0 0 0 0 -7.6487 3.7910 5.0004 C 0 0 0 0 0 0 -6.3018 3.4419 4.7996 C 0 0 0 0 0 0 -5.5083 2.3653 5.3843 C 0 0 0 0 0 0 -5.8880 1.5429 6.2164 O 0 0 0 0 0 0 -4.2577 2.4305 4.8343 O 0 0 0 0 0 0 -3.0418 2.0544 -0.1571 C 0 0 0 0 0 0 -4.2390 1.8096 -0.0517 O 0 0 0 0 0 0 -2.5230 2.3894 -1.3332 N 0 0 0 0 0 0 0.5330 0.0468 0.1991 H 0 0 0 0 0 0 0.5543 1.5440 -0.7200 H 0 0 0 0 0 0 -0.8097 0.4276 -0.8260 H 0 0 0 0 0 0 2.7932 1.6961 5.5449 H 0 0 0 0 0 0 3.0793 0.4523 4.3231 H 0 0 0 0 0 0 3.5334 2.1345 4.0015 H 0 0 0 0 0 0 -4.4742 2.9084 1.9925 H 0 0 0 0 0 0 -5.3357 5.7609 2.5036 H 0 0 0 0 0 0 -7.7333 6.4355 2.8152 H 0 0 0 0 0 0 -9.1913 5.1834 4.3986 H 0 0 0 0 0 0 -8.2676 3.2310 5.6871 H 0 0 0 0 0 0 -1.5537 2.6524 -1.3938 H 0 0 0 0 0 0 -3.1368 2.4103 -2.1311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 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 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 22 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 18 36 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC02228301 > 12_R_22_11_14_13 > 10.1942 > 7.84124e-05 > 1 > 12_R_22_11_14_13 > 12_R_22_11_14_13 > ZINC02228301-970 $$$$ ZINC02229252 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.0894 -1.7294 -3.3197 C 0 0 0 0 0 0 -4.6835 -0.6194 -2.3720 C 0 0 0 0 0 0 -5.5118 -0.2813 -1.2846 C 0 0 0 0 0 0 -5.1351 0.7490 -0.3997 C 0 0 0 0 0 0 -3.9216 1.4425 -0.6009 C 0 0 0 0 0 0 -3.0827 1.1084 -1.6923 C 0 0 0 0 0 0 -3.4744 0.0766 -2.5700 C 0 0 0 0 0 0 -1.8323 1.8096 -1.9482 C 0 0 0 0 0 0 -0.6200 1.8104 -1.3247 C 0 0 0 0 0 0 0.1833 2.6694 -2.0682 C 0 0 0 0 0 0 -0.4369 3.2231 -3.1017 N 0 0 0 0 0 0 -1.6810 2.6787 -3.0164 N 0 0 0 0 0 0 -2.4123 2.9128 -3.6763 H 0 0 0 0 0 0 1.5284 2.6932 -1.4280 C 0 0 0 0 0 0 2.4882 3.3732 -1.7936 O 0 0 0 0 0 0 1.4665 1.8525 -0.3668 N 0 0 0 0 0 0 0.1338 1.2225 -0.1820 C 0 0 1 0 0 0 0.2226 0.1408 -0.2914 H 0 0 0 0 0 0 -0.5506 1.5749 1.1332 C 0 0 0 0 0 0 -0.4601 2.8751 1.6806 C 0 0 0 0 0 0 -1.1189 3.1846 2.8858 C 0 0 0 0 0 0 -1.8746 2.1993 3.5490 C 0 0 0 0 0 0 -1.9729 0.9044 3.0059 C 0 0 0 0 0 0 -1.3137 0.5938 1.8011 C 0 0 0 0 0 0 2.5902 1.6115 0.5454 C 0 0 0 0 0 0 2.6170 0.1927 1.1370 C 0 0 0 0 0 0 2.7713 -0.7504 0.0961 O 0 0 0 0 0 0 -3.5795 2.4406 0.2676 O 0 0 0 0 0 0 -6.0320 1.1082 0.7701 C 0 0 0 0 0 0 -4.7597 -2.6939 -2.9329 H 0 0 0 0 0 0 -6.1728 -1.7598 -3.4400 H 0 0 0 0 0 0 -4.6469 -1.5855 -4.3059 H 0 0 0 0 0 0 -6.4392 -0.8137 -1.1286 H 0 0 0 0 0 0 -2.8332 -0.1809 -3.4009 H 0 0 0 0 0 0 0.1066 3.6459 1.1776 H 0 0 0 0 0 0 -1.0507 4.1809 3.2990 H 0 0 0 0 0 0 -2.3864 2.4395 4.4699 H 0 0 0 0 0 0 -2.5630 0.1517 3.5086 H 0 0 0 0 0 0 -1.4082 -0.3993 1.3851 H 0 0 0 0 0 0 3.5339 1.8004 0.0296 H 0 0 0 0 0 0 2.5331 2.3432 1.3516 H 0 0 0 0 0 0 3.4632 0.1014 1.8197 H 0 0 0 0 0 0 1.7221 -0.0257 1.7211 H 0 0 0 0 0 0 2.9515 -1.6008 0.4712 H 0 0 0 0 0 0 -2.6469 2.6106 0.2890 H 0 0 0 0 0 0 -5.4890 0.9892 1.7081 H 0 0 0 0 0 0 -6.3494 2.1483 0.6917 H 0 0 0 0 0 0 -6.9217 0.4799 0.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02229252 > 17_S_16_9_19_18 > 44.1322 > 0.000148587 > 1 > 17_S_16_9_19_18 > 17_S_16_9_19_18 > ZINC02229252-971 $$$$ ZINC02229252 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.1935 -1.5740 -3.5424 C 0 0 0 0 0 0 -4.7442 -0.5634 -2.5077 C 0 0 0 0 0 0 -5.5230 -0.3319 -1.3582 C 0 0 0 0 0 0 -5.1095 0.6158 -0.4006 C 0 0 0 0 0 0 -3.9055 1.3323 -0.5854 C 0 0 0 0 0 0 -3.1102 1.0956 -1.7365 C 0 0 0 0 0 0 -3.5441 0.1511 -2.6903 C 0 0 0 0 0 0 -1.8486 1.7937 -1.9970 C 0 0 0 0 0 0 -0.6252 1.7811 -1.2641 C 0 0 0 0 0 0 0.1978 2.5243 -1.9934 C 0 0 0 0 0 0 -0.4282 3.0104 -3.1020 N 0 0 0 0 0 0 -1.7094 2.5439 -3.1085 N 0 0 0 0 0 0 -0.0279 3.5948 -3.8249 H 0 0 0 0 0 0 1.5204 2.5809 -1.4081 C 0 0 0 0 0 0 2.4738 3.2220 -1.8483 O 0 0 0 0 0 0 1.4522 1.8102 -0.2958 N 0 0 0 0 0 0 0.0969 1.2236 -0.0813 C 0 0 1 0 0 0 0.1543 0.1357 -0.1397 H 0 0 0 0 0 0 -0.5586 1.6590 1.2225 C 0 0 0 0 0 0 -0.4874 3.0002 1.6632 C 0 0 0 0 0 0 -1.1095 3.3853 2.8661 C 0 0 0 0 0 0 -1.8076 2.4343 3.6342 C 0 0 0 0 0 0 -1.8848 1.0980 3.1984 C 0 0 0 0 0 0 -1.2626 0.7116 1.9958 C 0 0 0 0 0 0 2.5659 1.5878 0.6303 C 0 0 0 0 0 0 2.6406 0.1424 1.1462 C 0 0 0 0 0 0 2.8221 -0.7359 0.0544 O 0 0 0 0 0 0 -3.5522 2.2550 0.3601 O 0 0 0 0 0 0 -5.9632 0.8663 0.8284 C 0 0 0 0 0 0 -4.8060 -2.5627 -3.2962 H 0 0 0 0 0 0 -6.2816 -1.6304 -3.5839 H 0 0 0 0 0 0 -4.8341 -1.3004 -4.5349 H 0 0 0 0 0 0 -6.4444 -0.8772 -1.2145 H 0 0 0 0 0 0 -2.9424 -0.0152 -3.5723 H 0 0 0 0 0 0 0.0376 3.7435 1.0803 H 0 0 0 0 0 0 -1.0578 4.4125 3.1978 H 0 0 0 0 0 0 -2.2924 2.7317 4.5529 H 0 0 0 0 0 0 -2.4321 0.3711 3.7812 H 0 0 0 0 0 0 -1.3425 -0.3137 1.6634 H 0 0 0 0 0 0 3.5107 1.8465 0.1480 H 0 0 0 0 0 0 2.4544 2.2736 1.4705 H 0 0 0 0 0 0 3.4873 0.0404 1.8269 H 0 0 0 0 0 0 1.7495 -0.1336 1.7120 H 0 0 0 0 0 0 3.0031 -1.6061 0.3811 H 0 0 0 0 0 0 -2.6387 2.5016 0.3416 H 0 0 0 0 0 0 -5.3827 0.6787 1.7320 H 0 0 0 0 0 0 -6.2935 1.9051 0.8464 H 0 0 0 0 0 0 -6.8444 0.2257 0.8470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02229252 > 17_S_16_9_19_18 > 38.7892 > 0.00012804 > 1 > 17_S_16_9_19_18 > 17_S_16_9_19_18 > ZINC02229252-972 $$$$ ZINC02229254 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.6704 -0.7379 0.6429 C 0 0 0 0 0 0 0.3989 0.7404 0.8316 C 0 0 0 0 0 0 -0.8697 1.1768 1.2599 C 0 0 0 0 0 0 -1.1214 2.5508 1.4465 C 0 0 0 0 0 0 -0.0978 3.4925 1.2034 C 0 0 0 0 0 0 1.1843 3.0626 0.7815 C 0 0 0 0 0 0 1.4186 1.6839 0.5957 C 0 0 0 0 0 0 2.2686 4.0103 0.5512 C 0 0 0 0 0 0 2.7986 5.0073 1.3154 C 0 0 0 0 0 0 3.8428 5.5407 0.5661 C 0 0 0 0 0 0 3.9902 4.9764 -0.6254 N 0 0 0 0 0 0 3.0141 4.0277 -0.6175 N 0 0 0 0 0 0 2.8658 3.4100 -1.4057 H 0 0 0 0 0 0 4.4778 6.6113 1.3846 C 0 0 0 0 0 0 5.4187 7.3290 1.0417 O 0 0 0 0 0 0 3.7976 6.6510 2.5547 N 0 0 0 0 0 0 2.6972 5.6634 2.6521 C 0 0 2 0 0 0 1.7535 6.1970 2.7756 H 0 0 0 0 0 0 2.8578 4.6258 3.7586 C 0 0 0 0 0 0 4.1330 4.2141 4.2101 C 0 0 0 0 0 0 4.2482 3.2391 5.2200 C 0 0 0 0 0 0 3.0920 2.6643 5.7810 C 0 0 0 0 0 0 1.8197 3.0630 5.3295 C 0 0 0 0 0 0 1.7042 4.0393 4.3216 C 0 0 0 0 0 0 4.0007 7.6382 3.6116 C 0 0 0 0 0 0 3.4417 9.0095 3.2054 C 0 0 0 0 0 0 2.0307 8.9360 3.1631 O 0 0 0 0 0 0 -0.3635 4.8234 1.3686 O 0 0 0 0 0 0 -2.4910 3.0140 1.9060 C 0 0 0 0 0 0 1.0190 -1.1779 1.5776 H 0 0 0 0 0 0 -0.2332 -1.2633 0.3321 H 0 0 0 0 0 0 1.4327 -0.9022 -0.1192 H 0 0 0 0 0 0 -1.6517 0.4551 1.4481 H 0 0 0 0 0 0 2.3991 1.3488 0.2900 H 0 0 0 0 0 0 5.0314 4.6340 3.7821 H 0 0 0 0 0 0 5.2252 2.9282 5.5609 H 0 0 0 0 0 0 3.1808 1.9142 6.5535 H 0 0 0 0 0 0 0.9308 2.6183 5.7528 H 0 0 0 0 0 0 0.7225 4.3325 3.9757 H 0 0 0 0 0 0 3.5439 7.2980 4.5420 H 0 0 0 0 0 0 5.0710 7.7208 3.8070 H 0 0 0 0 0 0 3.7318 9.7594 3.9428 H 0 0 0 0 0 0 3.8363 9.3409 2.2430 H 0 0 0 0 0 0 1.6851 9.7941 2.9600 H 0 0 0 0 0 0 0.3625 5.3626 1.0897 H 0 0 0 0 0 0 -2.9324 3.6756 1.1604 H 0 0 0 0 0 0 -3.1692 2.1760 2.0650 H 0 0 0 0 0 0 -2.4044 3.5666 2.8419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02229254 > 17_R_16_9_19_18 > 41.0737 > 0.000167654 > 1 > 17_R_16_9_19_18 > 17_R_16_9_19_18 > ZINC02229254-973 $$$$ ZINC02229254 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.6347 -0.7387 0.4734 C 0 0 0 0 0 0 0.3877 0.7313 0.7404 C 0 0 0 0 0 0 -0.8482 1.1593 1.2617 C 0 0 0 0 0 0 -1.0789 2.5277 1.5078 C 0 0 0 0 0 0 -0.0673 3.4751 1.2345 C 0 0 0 0 0 0 1.1886 3.0489 0.7309 C 0 0 0 0 0 0 1.3991 1.6766 0.4800 C 0 0 0 0 0 0 2.2967 3.9807 0.4970 C 0 0 0 0 0 0 2.8026 5.0100 1.3425 C 0 0 0 0 0 0 3.8161 5.5266 0.6604 C 0 0 0 0 0 0 3.9639 4.9063 -0.5449 N 0 0 0 0 0 0 3.0114 3.9341 -0.6464 N 0 0 0 0 0 0 4.6587 5.1024 -1.2539 H 0 0 0 0 0 0 4.4603 6.5883 1.4042 C 0 0 0 0 0 0 5.4099 7.2708 1.0210 O 0 0 0 0 0 0 3.7759 6.6697 2.5702 N 0 0 0 0 0 0 2.6707 5.6760 2.6739 C 0 0 2 0 0 0 1.7215 6.2041 2.7785 H 0 0 0 0 0 0 2.8305 4.6544 3.7959 C 0 0 0 0 0 0 4.1030 4.2849 4.2906 C 0 0 0 0 0 0 4.2161 3.3252 5.3153 C 0 0 0 0 0 0 3.0608 2.7231 5.8488 C 0 0 0 0 0 0 1.7918 3.0797 5.3551 C 0 0 0 0 0 0 1.6785 4.0411 4.3327 C 0 0 0 0 0 0 3.9729 7.6821 3.6034 C 0 0 0 0 0 0 3.4512 9.0525 3.1473 C 0 0 0 0 0 0 2.0448 8.9899 3.0223 O 0 0 0 0 0 0 -0.3343 4.8000 1.4491 O 0 0 0 0 0 0 -2.4181 2.9793 2.0591 C 0 0 0 0 0 0 1.0548 -1.2158 1.3591 H 0 0 0 0 0 0 -0.2931 -1.2491 0.2137 H 0 0 0 0 0 0 1.3337 -0.8712 -0.3530 H 0 0 0 0 0 0 -1.6232 0.4358 1.4688 H 0 0 0 0 0 0 2.3560 1.3553 0.0941 H 0 0 0 0 0 0 5.0022 4.7248 3.8858 H 0 0 0 0 0 0 5.1906 3.0456 5.6885 H 0 0 0 0 0 0 3.1476 1.9834 6.6314 H 0 0 0 0 0 0 0.9035 2.6130 5.7553 H 0 0 0 0 0 0 0.6993 4.3004 3.9544 H 0 0 0 0 0 0 3.4820 7.3750 4.5280 H 0 0 0 0 0 0 5.0387 7.7481 3.8268 H 0 0 0 0 0 0 3.7057 9.8103 3.8898 H 0 0 0 0 0 0 3.9035 9.3658 2.2045 H 0 0 0 0 0 0 1.7144 9.8533 2.8164 H 0 0 0 0 0 0 0.2875 5.3635 1.0142 H 0 0 0 0 0 0 -2.9051 3.6524 1.3534 H 0 0 0 0 0 0 -3.0837 2.1366 2.2445 H 0 0 0 0 0 0 -2.2746 3.5150 2.9977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02229254 > 17_R_16_9_19_18 > 35.4149 > 9.52262e-05 > 1 > 17_R_16_9_19_18 > 17_R_16_9_19_18 > ZINC02229254-974 $$$$ ZINC02230028 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.0420 3.8272 0.1619 C 0 0 0 0 0 0 5.7695 3.0100 0.2470 C 0 0 0 0 0 0 5.8310 1.6366 0.5556 C 0 0 0 0 0 0 4.6502 0.8696 0.6334 C 0 0 0 0 0 0 3.3963 1.4744 0.4015 C 0 0 0 0 0 0 3.3340 2.8600 0.0890 C 0 0 0 0 0 0 4.5211 3.6197 0.0119 C 0 0 0 0 0 0 2.0120 3.4967 -0.1513 C 0 0 0 0 0 0 1.8786 4.6736 -0.4920 O 0 0 0 0 0 0 0.8757 2.5906 0.0307 C 0 0 0 0 0 0 1.0472 1.3023 0.2966 C 0 0 0 0 0 0 2.2611 0.6910 0.4800 O 0 0 0 0 0 0 -0.2402 0.6516 0.3112 C 0 0 0 0 0 0 -0.4809 -0.5303 0.5512 O 0 0 0 0 0 0 -1.1556 1.5998 0.0052 N 0 0 0 0 0 0 -0.5707 2.9435 -0.1527 C 0 0 1 0 0 0 -0.7128 3.2980 -1.1749 H 0 0 0 0 0 0 -1.0769 3.9747 0.8555 C 0 0 0 0 0 0 -1.4743 3.6012 2.1606 C 0 0 0 0 0 0 -1.9373 4.5743 3.0669 C 0 0 0 0 0 0 -1.9975 5.9264 2.6807 C 0 0 0 0 0 0 -1.5880 6.3075 1.3902 C 0 0 0 0 0 0 -1.1310 5.3342 0.4803 C 0 0 0 0 0 0 -1.6330 7.6209 1.0302 O 0 0 0 0 0 0 -2.5924 1.3375 -0.1442 C 0 0 0 0 0 0 -3.2736 2.2182 -1.2047 C 0 0 0 0 0 0 -2.7156 1.9457 -2.4746 O 0 0 0 0 0 0 4.7241 -0.6081 0.9645 C 0 0 0 0 0 0 7.4531 3.7789 -0.8467 H 0 0 0 0 0 0 6.8518 4.8729 0.4057 H 0 0 0 0 0 0 7.7927 3.4518 0.8580 H 0 0 0 0 0 0 6.7894 1.1697 0.7322 H 0 0 0 0 0 0 4.4698 4.6731 -0.2272 H 0 0 0 0 0 0 -1.4279 2.5702 2.4811 H 0 0 0 0 0 0 -2.2429 4.2862 4.0622 H 0 0 0 0 0 0 -2.3484 6.6739 3.3775 H 0 0 0 0 0 0 -0.8086 5.6259 -0.5090 H 0 0 0 0 0 0 -1.2204 7.7967 0.1987 H 0 0 0 0 0 0 -2.7564 0.2878 -0.3963 H 0 0 0 0 0 0 -3.0704 1.4935 0.8232 H 0 0 0 0 0 0 -4.3401 1.9898 -1.2350 H 0 0 0 0 0 0 -3.1898 3.2802 -0.9698 H 0 0 0 0 0 0 -3.2347 2.3758 -3.1395 H 0 0 0 0 0 0 4.2981 -1.1974 0.1521 H 0 0 0 0 0 0 5.7522 -0.9352 1.1203 H 0 0 0 0 0 0 4.1578 -0.8192 1.8720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02230028 > 16_S_15_10_18_17 > 7.90478 > 9.24061e-05 > 1 > 16_S_15_10_18_17 > 16_S_15_10_18_17 > ZINC02230028-975 $$$$ ZINC02230029 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.2611 3.5949 -0.0528 C 0 0 0 0 0 0 1.2640 2.0803 -0.0536 C 0 0 0 0 0 0 0.0465 1.3710 -0.0579 C 0 0 0 0 0 0 0.0428 -0.0391 -0.0557 C 0 0 0 0 0 0 1.2618 -0.7505 -0.0470 C 0 0 0 0 0 0 2.4903 -0.0352 -0.0390 C 0 0 0 0 0 0 2.4845 1.3762 -0.0426 C 0 0 0 0 0 0 3.7743 -0.7854 -0.0223 C 0 0 0 0 0 0 4.8772 -0.2393 -0.0843 O 0 0 0 0 0 0 3.6105 -2.2395 0.0499 C 0 0 0 0 0 0 2.4111 -2.8079 0.0107 C 0 0 0 0 0 0 1.2200 -2.1313 -0.0524 O 0 0 0 0 0 0 2.5737 -4.2406 -0.0234 C 0 0 0 0 0 0 1.6981 -5.1025 -0.0810 O 0 0 0 0 0 0 3.9049 -4.4717 -0.0255 N 0 0 0 0 0 0 4.7193 -3.2522 0.0727 C 0 0 2 0 0 0 5.3319 -3.1475 -0.8247 H 0 0 0 0 0 0 5.5833 -3.1741 1.3314 C 0 0 0 0 0 0 5.1975 -3.8076 2.5361 C 0 0 0 0 0 0 6.0116 -3.7108 3.6811 C 0 0 0 0 0 0 7.2110 -2.9759 3.6341 C 0 0 0 0 0 0 7.5956 -2.3342 2.4431 C 0 0 0 0 0 0 6.7851 -2.4352 1.2954 C 0 0 0 0 0 0 8.7515 -1.6134 2.4097 O 0 0 0 0 0 0 4.5382 -5.7763 -0.2072 C 0 0 0 0 0 0 4.4195 -6.2565 -1.6613 C 0 0 0 0 0 0 5.2349 -5.4451 -2.4834 O 0 0 0 0 0 0 -1.2711 -0.7954 -0.0631 C 0 0 0 0 0 0 1.2225 3.9702 0.9701 H 0 0 0 0 0 0 2.1602 3.9875 -0.5289 H 0 0 0 0 0 0 0.3980 3.9829 -0.5946 H 0 0 0 0 0 0 -0.8886 1.9126 -0.0627 H 0 0 0 0 0 0 3.4211 1.9170 -0.0341 H 0 0 0 0 0 0 4.2781 -4.3718 2.5974 H 0 0 0 0 0 0 5.7161 -4.1976 4.5990 H 0 0 0 0 0 0 7.8341 -2.8984 4.5133 H 0 0 0 0 0 0 7.0750 -1.9375 0.3810 H 0 0 0 0 0 0 8.8846 -1.1607 1.5913 H 0 0 0 0 0 0 5.5848 -5.7388 0.0982 H 0 0 0 0 0 0 4.0511 -6.4928 0.4562 H 0 0 0 0 0 0 4.7637 -7.2890 -1.7372 H 0 0 0 0 0 0 3.3861 -6.2396 -2.0122 H 0 0 0 0 0 0 5.2067 -5.7804 -3.3685 H 0 0 0 0 0 0 -1.3354 -1.4296 -0.9477 H 0 0 0 0 0 0 -1.3438 -1.4321 0.8190 H 0 0 0 0 0 0 -2.1255 -0.1185 -0.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02230029 > 16_R_15_10_18_17 > 4.9516 > 9.7972e-05 > 1 > 16_R_15_10_18_17 > 16_R_15_10_18_17 > ZINC02230029-976 $$$$ ZINC02230035 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.1175 4.0770 2.2698 C 0 0 0 0 0 0 -4.0428 3.5436 3.0061 C 0 0 0 0 0 0 -2.8125 4.2269 3.0538 C 0 0 0 0 0 0 -2.6505 5.4489 2.3672 C 0 0 0 0 0 0 -3.7310 5.9756 1.6232 C 0 0 0 0 0 0 -4.9613 5.2930 1.5783 C 0 0 0 0 0 0 -1.3066 6.1633 2.4086 C 0 0 1 0 0 0 -0.6621 5.7268 3.1729 H 0 0 0 0 0 0 -0.6643 6.1216 1.0637 C 0 0 0 0 0 0 -0.1816 5.2754 0.1090 C 0 0 0 0 0 0 0.2839 6.1077 -0.8965 N 0 0 0 0 0 0 0.6934 5.7882 -1.7658 H 0 0 0 0 0 0 0.1302 7.4312 -0.6225 N 0 0 0 0 0 0 -0.4440 7.4057 0.5719 C 0 0 0 0 0 0 -0.9268 8.3708 1.5991 C 0 0 0 0 0 0 -0.8631 9.5980 1.5268 O 0 0 0 0 0 0 -1.4046 7.6274 2.6282 N 0 0 0 0 0 0 -1.8668 8.1681 3.9080 C 0 0 0 0 0 0 -3.3017 8.7208 3.8318 C 0 0 0 0 0 0 -3.7584 9.3512 5.1526 C 0 0 0 0 0 0 -5.0900 9.7965 5.0130 O 0 0 0 0 0 0 -0.0747 3.8249 0.0189 C 0 0 0 0 0 0 1.2078 3.2371 0.0635 C 0 0 0 0 0 0 1.3668 1.8419 -0.0421 C 0 0 0 0 0 0 0.2371 1.0186 -0.2004 C 0 0 0 0 0 0 -1.0465 1.5933 -0.2494 C 0 0 0 0 0 0 -1.2078 2.9877 -0.1357 C 0 0 0 0 0 0 -2.4734 3.4948 -0.1946 O 0 0 0 0 0 0 -6.0607 3.5511 2.2311 H 0 0 0 0 0 0 -4.1618 2.6060 3.5299 H 0 0 0 0 0 0 -1.9927 3.8014 3.6147 H 0 0 0 0 0 0 -3.6252 6.9065 1.0838 H 0 0 0 0 0 0 -5.7857 5.7012 1.0109 H 0 0 0 0 0 0 -1.8111 7.3899 4.6699 H 0 0 0 0 0 0 -1.1824 8.9580 4.2231 H 0 0 0 0 0 0 -3.3708 9.4664 3.0377 H 0 0 0 0 0 0 -3.9918 7.9203 3.5647 H 0 0 0 0 0 0 -3.7035 8.6266 5.9664 H 0 0 0 0 0 0 -3.1187 10.1948 5.4170 H 0 0 0 0 0 0 -5.3617 10.2228 5.8127 H 0 0 0 0 0 0 2.0794 3.8648 0.1817 H 0 0 0 0 0 0 2.3543 1.4041 -0.0052 H 0 0 0 0 0 0 0.3520 -0.0524 -0.2863 H 0 0 0 0 0 0 -1.9150 0.9626 -0.3737 H 0 0 0 0 0 0 -2.5727 4.3362 0.2332 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 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 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230035 > 7_S_17_9_4_8 > 56.5793 > 8.4398e-05 > 1 > 7_S_17_9_4_8 > 7_S_17_9_4_8 > ZINC02230035-977 $$$$ ZINC02230035 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.2680 4.2210 2.3175 C 0 0 0 0 0 0 -4.2387 3.6794 3.1105 C 0 0 0 0 0 0 -2.9731 4.2961 3.1413 C 0 0 0 0 0 0 -2.7299 5.4585 2.3791 C 0 0 0 0 0 0 -3.7664 5.9955 1.5818 C 0 0 0 0 0 0 -5.0316 5.3791 1.5533 C 0 0 0 0 0 0 -1.3544 6.1089 2.4147 C 0 0 1 0 0 0 -0.7204 5.6325 3.1640 H 0 0 0 0 0 0 -0.7136 6.0905 1.0636 C 0 0 0 0 0 0 -0.1670 5.2717 0.0303 C 0 0 0 0 0 0 0.3515 6.0494 -0.9416 N 0 0 0 0 0 0 0.4562 8.1500 -1.0826 H 0 0 0 0 0 0 0.1528 7.3411 -0.5549 N 0 0 0 0 0 0 -0.4748 7.3314 0.6542 C 0 0 0 0 0 0 -0.8987 8.3057 1.6369 C 0 0 0 0 0 0 -0.7748 9.5255 1.5444 O 0 0 0 0 0 0 -1.4027 7.5780 2.6644 N 0 0 0 0 0 0 -1.8636 8.1200 3.9430 C 0 0 0 0 0 0 -3.2684 8.7420 3.8444 C 0 0 0 0 0 0 -3.7394 9.3433 5.1737 C 0 0 0 0 0 0 -5.0332 9.8787 5.0007 O 0 0 0 0 0 0 -0.0372 3.8134 -0.0598 C 0 0 0 0 0 0 1.2635 3.2822 -0.2063 C 0 0 0 0 0 0 1.4735 1.8932 -0.3006 C 0 0 0 0 0 0 0.3751 1.0164 -0.2549 C 0 0 0 0 0 0 -0.9266 1.5326 -0.1184 C 0 0 0 0 0 0 -1.1414 2.9216 -0.0190 C 0 0 0 0 0 0 -2.4343 3.3467 0.0926 O 0 0 0 0 0 0 -6.2376 3.7448 2.2911 H 0 0 0 0 0 0 -4.4188 2.7853 3.6898 H 0 0 0 0 0 0 -2.1896 3.8635 3.7468 H 0 0 0 0 0 0 -3.6001 6.8838 0.9890 H 0 0 0 0 0 0 -5.8219 5.7932 0.9433 H 0 0 0 0 0 0 -1.8625 7.3261 4.6907 H 0 0 0 0 0 0 -1.1485 8.8699 4.2855 H 0 0 0 0 0 0 -3.2765 9.5191 3.0781 H 0 0 0 0 0 0 -3.9856 7.9856 3.5242 H 0 0 0 0 0 0 -3.7640 8.5820 5.9549 H 0 0 0 0 0 0 -3.0610 10.1325 5.5017 H 0 0 0 0 0 0 -5.3240 10.2620 5.8155 H 0 0 0 0 0 0 2.1075 3.9552 -0.2539 H 0 0 0 0 0 0 2.4747 1.5035 -0.4153 H 0 0 0 0 0 0 0.5274 -0.0501 -0.3329 H 0 0 0 0 0 0 -1.7707 0.8588 -0.0941 H 0 0 0 0 0 0 -2.5452 4.2337 0.4067 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230035 > 7_S_17_9_4_8 > 52.4809 > 9.26063e-05 > 1 > 7_S_17_9_4_8 > 7_S_17_9_4_8 > ZINC02230035-978 $$$$ ZINC02230035 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -5.2680 4.2210 2.3175 C 0 0 0 0 0 0 -4.2387 3.6794 3.1105 C 0 0 0 0 0 0 -2.9731 4.2961 3.1413 C 0 0 0 0 0 0 -2.7299 5.4585 2.3791 C 0 0 0 0 0 0 -3.7664 5.9955 1.5818 C 0 0 0 0 0 0 -5.0316 5.3791 1.5533 C 0 0 0 0 0 0 -1.3544 6.1089 2.4147 C 0 0 1 0 0 0 -0.7204 5.6325 3.1640 H 0 0 0 0 0 0 -0.7136 6.0905 1.0636 C 0 0 0 0 0 0 -0.1670 5.2717 0.0303 C 0 0 0 0 0 0 0.3515 6.0494 -0.9416 N 0 0 0 0 0 0 0.4562 8.1500 -1.0826 H 0 0 0 0 0 0 0.1528 7.3411 -0.5549 N 0 0 0 0 0 0 -0.4748 7.3314 0.6542 C 0 0 0 0 0 0 -0.8987 8.3057 1.6369 C 0 0 0 0 0 0 -0.7748 9.5255 1.5444 O 0 0 0 0 0 0 -1.4027 7.5780 2.6644 N 0 0 0 0 0 0 -1.8636 8.1200 3.9430 C 0 0 0 0 0 0 -3.2684 8.7420 3.8444 C 0 0 0 0 0 0 -3.7394 9.3433 5.1737 C 0 0 0 0 0 0 -5.0332 9.8787 5.0007 O 0 0 0 0 0 0 -0.0372 3.8134 -0.0598 C 0 0 0 0 0 0 1.2635 3.2822 -0.2063 C 0 0 0 0 0 0 1.4735 1.8932 -0.3006 C 0 0 0 0 0 0 0.3751 1.0164 -0.2549 C 0 0 0 0 0 0 -0.9266 1.5326 -0.1184 C 0 0 0 0 0 0 -1.1414 2.9216 -0.0190 C 0 0 0 0 0 0 -2.4343 3.3467 0.0926 O 0 0 0 0 0 0 -6.2376 3.7448 2.2911 H 0 0 0 0 0 0 -4.4188 2.7853 3.6898 H 0 0 0 0 0 0 -2.1896 3.8635 3.7468 H 0 0 0 0 0 0 -3.6001 6.8838 0.9890 H 0 0 0 0 0 0 -5.8219 5.7932 0.9433 H 0 0 0 0 0 0 -1.8625 7.3261 4.6907 H 0 0 0 0 0 0 -1.1485 8.8699 4.2855 H 0 0 0 0 0 0 -3.2765 9.5191 3.0781 H 0 0 0 0 0 0 -3.9856 7.9856 3.5242 H 0 0 0 0 0 0 -3.7640 8.5820 5.9549 H 0 0 0 0 0 0 -3.0610 10.1325 5.5017 H 0 0 0 0 0 0 -5.3240 10.2620 5.8155 H 0 0 0 0 0 0 2.1075 3.9552 -0.2539 H 0 0 0 0 0 0 2.4747 1.5035 -0.4153 H 0 0 0 0 0 0 0.5274 -0.0501 -0.3329 H 0 0 0 0 0 0 -1.7707 0.8588 -0.0941 H 0 0 0 0 0 0 -2.5452 4.2337 0.4067 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230035 > 7_S_17_9_4_8 > 52.4809 > 9.26063e-05 > 1 > 7_S_17_9_4_8 > 7_S_17_9_4_8 > ZINC02230035-979 $$$$ ZINC02230037 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2588 5.4716 3.4736 C 0 0 0 0 0 0 0.8722 5.8539 2.1750 C 0 0 0 0 0 0 1.2080 5.0443 1.0728 C 0 0 0 0 0 0 1.9368 3.8504 1.2605 C 0 0 0 0 0 0 2.3064 3.4635 2.5684 C 0 0 0 0 0 0 1.9739 4.2751 3.6701 C 0 0 0 0 0 0 2.2659 2.9796 0.0546 C 0 0 2 0 0 0 2.1966 3.5677 -0.8615 H 0 0 0 0 0 0 1.3589 1.7974 0.0196 C 0 0 0 0 0 0 0.0437 1.4388 0.0177 C 0 0 0 0 0 0 0.0564 0.0525 0.0234 N 0 0 0 0 0 0 -0.7682 -0.5351 0.0176 H 0 0 0 0 0 0 1.3104 -0.4772 0.0332 N 0 0 0 0 0 0 2.0758 0.6061 0.0499 C 0 0 0 0 0 0 3.5237 0.9570 0.0896 C 0 0 0 0 0 0 4.4615 0.1596 0.0767 O 0 0 0 0 0 0 3.5913 2.3127 0.0976 N 0 0 0 0 0 0 4.8278 3.0901 -0.0120 C 0 0 0 0 0 0 5.6071 3.1580 1.3143 C 0 0 0 0 0 0 6.9343 3.9130 1.1759 C 0 0 0 0 0 0 7.5677 3.9642 2.4358 O 0 0 0 0 0 0 -1.1869 2.2216 0.0216 C 0 0 0 0 0 0 -2.1770 1.9599 0.9931 C 0 0 0 0 0 0 -3.3612 2.7213 1.0363 C 0 0 0 0 0 0 -3.5655 3.7551 0.1035 C 0 0 0 0 0 0 -2.5874 4.0223 -0.8725 C 0 0 0 0 0 0 -1.4055 3.2585 -0.9186 C 0 0 0 0 0 0 -0.4888 3.5252 -1.8952 O 0 0 0 0 0 0 1.0016 6.0925 4.3197 H 0 0 0 0 0 0 0.3141 6.7666 2.0242 H 0 0 0 0 0 0 0.8939 5.3410 0.0817 H 0 0 0 0 0 0 2.8444 2.5416 2.7365 H 0 0 0 0 0 0 2.2651 3.9766 4.6669 H 0 0 0 0 0 0 5.4541 2.6431 -0.7861 H 0 0 0 0 0 0 4.5910 4.0991 -0.3513 H 0 0 0 0 0 0 5.0000 3.6490 2.0747 H 0 0 0 0 0 0 5.8066 2.1495 1.6808 H 0 0 0 0 0 0 7.5884 3.4121 0.4603 H 0 0 0 0 0 0 6.7654 4.9287 0.8151 H 0 0 0 0 0 0 8.4039 4.3977 2.3467 H 0 0 0 0 0 0 -2.0182 1.1827 1.7265 H 0 0 0 0 0 0 -4.1084 2.5179 1.7903 H 0 0 0 0 0 0 -4.4710 4.3438 0.1352 H 0 0 0 0 0 0 -2.7461 4.8121 -1.5924 H 0 0 0 0 0 0 0.1752 2.8525 -1.9377 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 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 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230037 > 7_R_17_9_4_8 > 57.0164 > 8.70318e-05 > 1 > 7_R_17_9_4_8 > 7_R_17_9_4_8 > ZINC02230037-980 $$$$ ZINC02230037 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2411 5.5142 3.4752 C 0 0 0 0 0 0 0.8257 5.8690 2.1779 C 0 0 0 0 0 0 1.1681 5.0551 1.0810 C 0 0 0 0 0 0 1.9317 3.8838 1.2720 C 0 0 0 0 0 0 2.3301 3.5239 2.5794 C 0 0 0 0 0 0 1.9913 4.3400 3.6758 C 0 0 0 0 0 0 2.2681 3.0106 0.0695 C 0 0 2 0 0 0 2.2020 3.5942 -0.8497 H 0 0 0 0 0 0 1.3733 1.8171 0.0338 C 0 0 0 0 0 0 0.0188 1.3775 0.0205 C 0 0 0 0 0 0 -0.0261 0.0301 0.0456 N 0 0 0 0 0 0 1.5523 -1.3682 0.1310 H 0 0 0 0 0 0 1.2703 -0.3968 0.0889 N 0 0 0 0 0 0 2.0827 0.6987 0.0910 C 0 0 0 0 0 0 3.5020 0.9812 0.1398 C 0 0 0 0 0 0 4.4033 0.1447 0.1490 O 0 0 0 0 0 0 3.5980 2.3357 0.1283 N 0 0 0 0 0 0 4.8426 3.0978 0.0155 C 0 0 0 0 0 0 5.6449 3.1257 1.3293 C 0 0 0 0 0 0 6.9689 3.8864 1.1921 C 0 0 0 0 0 0 7.6323 3.8792 2.4374 O 0 0 0 0 0 0 -1.2115 2.1753 -0.0033 C 0 0 0 0 0 0 -2.2420 1.8596 0.9085 C 0 0 0 0 0 0 -3.4160 2.6352 0.9654 C 0 0 0 0 0 0 -3.5681 3.7399 0.1072 C 0 0 0 0 0 0 -2.5522 4.0582 -0.8134 C 0 0 0 0 0 0 -1.3814 3.2778 -0.8799 C 0 0 0 0 0 0 -0.4439 3.5994 -1.8211 O 0 0 0 0 0 0 0.9770 6.1376 4.3172 H 0 0 0 0 0 0 0.2384 6.7627 2.0236 H 0 0 0 0 0 0 0.8299 5.3292 0.0913 H 0 0 0 0 0 0 2.8932 2.6186 2.7530 H 0 0 0 0 0 0 2.3025 4.0616 4.6723 H 0 0 0 0 0 0 5.4487 2.6600 -0.7795 H 0 0 0 0 0 0 4.6120 4.1172 -0.2961 H 0 0 0 0 0 0 5.0513 3.5922 2.1155 H 0 0 0 0 0 0 5.8516 2.1067 1.6609 H 0 0 0 0 0 0 7.6056 3.4196 0.4389 H 0 0 0 0 0 0 6.7915 4.9176 0.8825 H 0 0 0 0 0 0 8.4549 4.3394 2.3552 H 0 0 0 0 0 0 -2.1196 1.0195 1.5771 H 0 0 0 0 0 0 -4.1948 2.3852 1.6715 H 0 0 0 0 0 0 -4.4655 4.3396 0.1494 H 0 0 0 0 0 0 -2.6765 4.8987 -1.4805 H 0 0 0 0 0 0 0.1033 2.8585 -2.0339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230037 > 7_R_17_9_4_8 > 51.9517 > 7.3229e-05 > 1 > 7_R_17_9_4_8 > 7_R_17_9_4_8 > ZINC02230037-981 $$$$ ZINC02230037 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.2411 5.5142 3.4752 C 0 0 0 0 0 0 0.8257 5.8690 2.1779 C 0 0 0 0 0 0 1.1681 5.0551 1.0810 C 0 0 0 0 0 0 1.9317 3.8838 1.2720 C 0 0 0 0 0 0 2.3301 3.5239 2.5794 C 0 0 0 0 0 0 1.9913 4.3400 3.6758 C 0 0 0 0 0 0 2.2681 3.0106 0.0695 C 0 0 2 0 0 0 2.2020 3.5942 -0.8497 H 0 0 0 0 0 0 1.3733 1.8171 0.0338 C 0 0 0 0 0 0 0.0188 1.3775 0.0205 C 0 0 0 0 0 0 -0.0261 0.0301 0.0456 N 0 0 0 0 0 0 1.5523 -1.3682 0.1310 H 0 0 0 0 0 0 1.2703 -0.3968 0.0889 N 0 0 0 0 0 0 2.0827 0.6987 0.0910 C 0 0 0 0 0 0 3.5020 0.9812 0.1398 C 0 0 0 0 0 0 4.4033 0.1447 0.1490 O 0 0 0 0 0 0 3.5980 2.3357 0.1283 N 0 0 0 0 0 0 4.8426 3.0978 0.0155 C 0 0 0 0 0 0 5.6449 3.1257 1.3293 C 0 0 0 0 0 0 6.9689 3.8864 1.1921 C 0 0 0 0 0 0 7.6323 3.8792 2.4374 O 0 0 0 0 0 0 -1.2115 2.1753 -0.0033 C 0 0 0 0 0 0 -2.2420 1.8596 0.9085 C 0 0 0 0 0 0 -3.4160 2.6352 0.9654 C 0 0 0 0 0 0 -3.5681 3.7399 0.1072 C 0 0 0 0 0 0 -2.5522 4.0582 -0.8134 C 0 0 0 0 0 0 -1.3814 3.2778 -0.8799 C 0 0 0 0 0 0 -0.4439 3.5994 -1.8211 O 0 0 0 0 0 0 0.9770 6.1376 4.3172 H 0 0 0 0 0 0 0.2384 6.7627 2.0236 H 0 0 0 0 0 0 0.8299 5.3292 0.0913 H 0 0 0 0 0 0 2.8932 2.6186 2.7530 H 0 0 0 0 0 0 2.3025 4.0616 4.6723 H 0 0 0 0 0 0 5.4487 2.6600 -0.7795 H 0 0 0 0 0 0 4.6120 4.1172 -0.2961 H 0 0 0 0 0 0 5.0513 3.5922 2.1155 H 0 0 0 0 0 0 5.8516 2.1067 1.6609 H 0 0 0 0 0 0 7.6056 3.4196 0.4389 H 0 0 0 0 0 0 6.7915 4.9176 0.8825 H 0 0 0 0 0 0 8.4549 4.3394 2.3552 H 0 0 0 0 0 0 -2.1196 1.0195 1.5771 H 0 0 0 0 0 0 -4.1948 2.3852 1.6715 H 0 0 0 0 0 0 -4.4655 4.3396 0.1494 H 0 0 0 0 0 0 -2.6765 4.8987 -1.4805 H 0 0 0 0 0 0 0.1033 2.8585 -2.0339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 22 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC02230037 > 7_R_17_9_4_8 > 51.9517 > 7.3229e-05 > 1 > 7_R_17_9_4_8 > 7_R_17_9_4_8 > ZINC02230037-982 $$$$ ZINC02239389 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 1.1854 1.6916 -0.0758 C 0 0 0 0 0 0 1.2163 3.0975 -0.0458 C 0 0 0 0 0 0 0.0147 3.8298 0.0062 C 0 0 0 0 0 0 -1.2353 3.1657 0.0294 C 0 0 0 0 0 0 -1.2561 1.7455 -0.0063 C 0 0 0 0 0 0 -0.0493 1.0172 -0.0568 C 0 0 0 0 0 0 -2.4837 1.0533 0.0056 C 0 0 0 0 0 0 -3.6953 1.7653 0.0491 C 0 0 0 0 0 0 -3.6825 3.1713 0.0860 C 0 0 0 0 0 0 -2.4625 3.8796 0.0833 C 0 0 0 0 0 0 -2.5151 5.3975 0.1255 C 0 0 0 0 0 0 -2.2641 5.9992 -1.1691 N 0 0 0 0 0 0 -2.2217 7.3664 -1.4463 C 0 0 0 0 0 0 -2.4328 8.2994 -0.4662 N 0 0 0 0 0 0 -2.2954 9.4056 -1.1812 C 0 0 0 0 0 0 -2.4070 10.7138 -0.7024 N 0 0 0 0 0 0 -2.6117 10.8564 0.2771 H 0 0 0 0 0 0 -2.2341 11.7651 -1.5836 C 0 0 0 0 0 0 -1.9646 11.5982 -2.8746 C 0 0 0 0 0 0 -1.8403 10.2488 -3.4113 C 0 0 0 0 0 0 -1.5935 9.9650 -4.5854 O 0 0 0 0 0 0 -2.0241 9.1561 -2.4767 N 0 0 0 0 0 0 -1.9709 7.8167 -2.6703 N 0 0 0 0 0 0 -1.8227 12.8960 -3.6174 C 0 0 0 0 0 0 -2.0624 13.9602 -2.5097 C 0 0 0 0 0 0 -2.3321 13.2076 -1.1773 C 0 0 0 0 0 0 2.1076 1.1303 -0.1160 H 0 0 0 0 0 0 2.1632 3.6172 -0.0644 H 0 0 0 0 0 0 0.0734 4.9075 0.0211 H 0 0 0 0 0 0 -0.0653 -0.0625 -0.0831 H 0 0 0 0 0 0 -2.5016 -0.0263 -0.0225 H 0 0 0 0 0 0 -4.6351 1.2326 0.0533 H 0 0 0 0 0 0 -4.6192 3.7091 0.1158 H 0 0 0 0 0 0 -3.4960 5.7220 0.4754 H 0 0 0 0 0 0 -1.7982 5.7756 0.8553 H 0 0 0 0 0 0 -2.0909 5.3801 -1.9474 H 0 0 0 0 0 0 -0.8271 12.9753 -4.0559 H 0 0 0 0 0 0 -2.5630 12.9590 -4.4159 H 0 0 0 0 0 0 -1.1937 14.6127 -2.4119 H 0 0 0 0 0 0 -2.9097 14.5969 -2.7681 H 0 0 0 0 0 0 -1.5852 13.4493 -0.4196 H 0 0 0 0 0 0 -3.3231 13.4329 -0.7806 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02239389 > 1.54393 > 0.000132368 > 1 > ZINC02239389-983 $$$$ ZINC02239738 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6235 1.5783 -0.0783 C 0 0 0 0 0 0 -1.2934 2.3080 -0.0095 C 0 0 0 0 0 0 -1.2478 3.6386 0.4625 C 0 0 0 0 0 0 -0.0029 4.3026 0.5284 C 0 0 0 0 0 0 1.1345 3.6726 0.1349 N 0 3 0 0 0 0 1.1247 2.3871 -0.3019 C 0 0 0 0 0 0 -0.0889 1.6678 -0.3932 C 0 0 0 0 0 0 -0.0769 0.2299 -0.8834 C 0 0 0 0 0 0 2.3794 4.3763 0.1972 C 0 0 0 0 0 0 2.6142 5.5960 -0.4074 C 0 0 0 0 0 0 4.2526 6.0431 0.0183 S 0 0 0 0 0 0 4.4465 4.5014 0.9610 C 0 0 0 0 0 0 5.5068 4.2725 1.5216 O 0 0 0 0 0 0 3.3391 3.7708 0.9172 N 0 5 0 0 0 0 1.7292 6.3466 -1.2666 C 0 0 0 0 0 0 2.0529 7.4649 -1.8008 N 0 0 0 0 0 0 1.1354 8.0666 -2.5951 N 0 0 0 0 0 0 1.3381 9.2162 -3.2546 C 0 0 0 0 0 0 2.3990 9.8369 -3.2616 O 0 0 0 0 0 0 0.1718 9.6671 -4.0854 C 0 0 0 0 0 0 -1.1608 9.4543 -3.6663 C 0 0 0 0 0 0 -2.2022 9.9171 -4.4881 C 0 0 0 0 0 0 -1.9950 10.5435 -5.6597 N 0 0 0 0 0 0 -0.7249 10.7613 -6.0503 C 0 0 0 0 0 0 0.3848 10.3444 -5.3009 C 0 0 0 0 0 0 -2.6143 0.7038 0.5736 H 0 0 0 0 0 0 -3.4508 2.2162 0.2346 H 0 0 0 0 0 0 -2.8282 1.2445 -1.0962 H 0 0 0 0 0 0 -2.1492 4.1418 0.7892 H 0 0 0 0 0 0 0.1269 5.3070 0.9057 H 0 0 0 0 0 0 2.0945 1.9812 -0.5572 H 0 0 0 0 0 0 -0.4746 -0.4397 -0.1197 H 0 0 0 0 0 0 -0.6819 0.1229 -1.7843 H 0 0 0 0 0 0 0.9349 -0.1030 -1.1196 H 0 0 0 0 0 0 0.7520 5.8985 -1.4471 H 0 0 0 0 0 0 0.2489 7.6067 -2.7110 H 0 0 0 0 0 0 -1.3966 8.9834 -2.7247 H 0 0 0 0 0 0 -3.2325 9.7790 -4.1950 H 0 0 0 0 0 0 -0.5909 11.2804 -6.9880 H 0 0 0 0 0 0 1.3895 10.5460 -5.6472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 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 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 5 1 14 -1 M END > ZINC02239738 > 1.28205 > 0.000140067 > 1 > ZINC02239738-984 $$$$ ZINC02241203 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.1887 15.1012 0.6737 C 0 0 0 0 0 0 4.3168 13.5749 0.8003 C 0 0 0 0 0 0 5.7748 13.1763 1.0876 C 0 0 0 0 0 0 3.3320 13.0235 1.8539 C 0 0 0 0 0 0 3.2210 11.5329 1.8581 C 0 0 0 0 0 0 3.9365 10.7554 2.6792 N 0 0 0 0 0 0 3.6849 9.4055 2.4807 N 0 0 0 0 0 0 2.7923 9.2016 1.5047 C 0 0 0 0 0 0 2.1777 10.6589 0.7423 S 0 0 0 0 0 0 2.3549 7.9259 1.0916 N 0 0 0 0 0 0 2.7013 6.7127 1.5344 C 0 0 0 0 0 0 3.5076 6.4554 2.4277 O 0 0 0 0 0 0 1.9746 5.6272 0.7940 C 0 0 0 0 0 0 2.2102 4.2510 1.0837 C 0 0 0 0 0 0 1.3798 3.5833 0.2288 C 0 0 0 0 0 0 0.7294 4.5399 -0.5193 N 0 0 0 0 0 0 0.0728 4.3371 -1.2664 H 0 0 0 0 0 0 1.0731 5.7979 -0.1735 N 0 0 0 0 0 0 1.1531 2.1562 0.0203 C 0 0 0 0 0 0 2.2624 1.2849 -0.0282 C 0 0 0 0 0 0 2.0883 -0.0924 -0.2657 C 0 0 0 0 0 0 0.7952 -0.6131 -0.4572 C 0 0 0 0 0 0 -0.3205 0.2427 -0.3987 C 0 0 0 0 0 0 -0.1482 1.6182 -0.1505 C 0 0 0 0 0 0 -1.2601 2.4076 -0.0573 O 0 0 0 0 0 0 4.4476 15.6008 1.6081 H 0 0 0 0 0 0 4.8494 15.4892 -0.1026 H 0 0 0 0 0 0 3.1717 15.3942 0.4107 H 0 0 0 0 0 0 4.0414 13.1505 -0.1666 H 0 0 0 0 0 0 5.9011 12.0929 1.0932 H 0 0 0 0 0 0 6.4507 13.5740 0.3300 H 0 0 0 0 0 0 6.1064 13.5498 2.0571 H 0 0 0 0 0 0 2.3343 13.4260 1.6771 H 0 0 0 0 0 0 3.6208 13.3559 2.8521 H 0 0 0 0 0 0 1.6748 7.8805 0.3469 H 0 0 0 0 0 0 2.8871 3.8364 1.8172 H 0 0 0 0 0 0 3.2590 1.6805 0.1053 H 0 0 0 0 0 0 2.9472 -0.7473 -0.3058 H 0 0 0 0 0 0 0.6569 -1.6687 -0.6420 H 0 0 0 0 0 0 -1.3144 -0.1598 -0.5321 H 0 0 0 0 0 0 -1.1147 3.1739 0.4810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC02241203 > 5.30238 > 6.29353e-05 > 1 > ZINC02241203-985 $$$$ ZINC02241203 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.4008 14.9970 0.4735 C 0 0 0 0 0 0 4.4214 13.4807 0.7233 C 0 0 0 0 0 0 5.8145 13.0291 1.1952 C 0 0 0 0 0 0 3.3003 13.0667 1.7008 C 0 0 0 0 0 0 3.1024 11.5885 1.8041 C 0 0 0 0 0 0 3.6771 10.8454 2.7573 N 0 0 0 0 0 0 3.3758 9.4973 2.6307 N 0 0 0 0 0 0 2.6004 9.2581 1.5675 C 0 0 0 0 0 0 2.1302 10.6801 0.6515 S 0 0 0 0 0 0 2.1155 7.9743 1.2311 N 0 0 0 0 0 0 2.6392 6.7824 1.5533 C 0 0 0 0 0 0 3.7574 6.6145 2.0334 O 0 0 0 0 0 0 1.8254 5.6171 1.1486 C 0 0 0 0 0 0 2.3206 4.3881 0.8290 C 0 0 0 0 0 0 1.1557 3.6241 0.5046 C 0 0 0 0 0 0 0.0421 4.3580 0.6384 N 0 0 0 0 0 0 -0.1898 6.3095 1.2955 H 0 0 0 0 0 0 0.4575 5.5748 1.0431 N 0 0 0 0 0 0 1.0865 2.2086 0.0764 C 0 0 0 0 0 0 2.2491 1.4118 0.2031 C 0 0 0 0 0 0 2.2571 0.0619 -0.1986 C 0 0 0 0 0 0 1.0956 -0.5164 -0.7393 C 0 0 0 0 0 0 -0.0707 0.2574 -0.8740 C 0 0 0 0 0 0 -0.0823 1.6067 -0.4706 C 0 0 0 0 0 0 -1.2437 2.3052 -0.6233 O 0 0 0 0 0 0 4.5911 15.5540 1.3918 H 0 0 0 0 0 0 5.1613 15.2874 -0.2524 H 0 0 0 0 0 0 3.4367 15.3224 0.0812 H 0 0 0 0 0 0 4.2234 12.9971 -0.2346 H 0 0 0 0 0 0 5.8739 11.9443 1.2925 H 0 0 0 0 0 0 6.5887 13.3303 0.4888 H 0 0 0 0 0 0 6.0655 13.4594 2.1655 H 0 0 0 0 0 0 2.3524 13.5041 1.3864 H 0 0 0 0 0 0 3.5022 13.4635 2.6968 H 0 0 0 0 0 0 1.3100 7.9550 0.6322 H 0 0 0 0 0 0 3.3599 4.0945 0.8258 H 0 0 0 0 0 0 3.1528 1.8304 0.6186 H 0 0 0 0 0 0 3.1552 -0.5294 -0.0909 H 0 0 0 0 0 0 1.0960 -1.5511 -1.0493 H 0 0 0 0 0 0 -0.9652 -0.1850 -1.2877 H 0 0 0 0 0 0 -1.1221 3.1692 -0.2324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC02241203 > 5.54839 > 9.55121e-05 > 1 > ZINC02241203-986 $$$$ ZINC02241203 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.4008 14.9970 0.4735 C 0 0 0 0 0 0 4.4214 13.4807 0.7233 C 0 0 0 0 0 0 5.8145 13.0291 1.1952 C 0 0 0 0 0 0 3.3003 13.0667 1.7008 C 0 0 0 0 0 0 3.1024 11.5885 1.8041 C 0 0 0 0 0 0 3.6771 10.8454 2.7573 N 0 0 0 0 0 0 3.3758 9.4973 2.6307 N 0 0 0 0 0 0 2.6004 9.2581 1.5675 C 0 0 0 0 0 0 2.1302 10.6801 0.6515 S 0 0 0 0 0 0 2.1155 7.9743 1.2311 N 0 0 0 0 0 0 2.6392 6.7824 1.5533 C 0 0 0 0 0 0 3.7574 6.6145 2.0334 O 0 0 0 0 0 0 1.8254 5.6171 1.1486 C 0 0 0 0 0 0 2.3206 4.3881 0.8290 C 0 0 0 0 0 0 1.1557 3.6241 0.5046 C 0 0 0 0 0 0 0.0421 4.3580 0.6384 N 0 0 0 0 0 0 -0.1898 6.3095 1.2955 H 0 0 0 0 0 0 0.4575 5.5748 1.0431 N 0 0 0 0 0 0 1.0865 2.2086 0.0764 C 0 0 0 0 0 0 2.2491 1.4118 0.2031 C 0 0 0 0 0 0 2.2571 0.0619 -0.1986 C 0 0 0 0 0 0 1.0956 -0.5164 -0.7393 C 0 0 0 0 0 0 -0.0707 0.2574 -0.8740 C 0 0 0 0 0 0 -0.0823 1.6067 -0.4706 C 0 0 0 0 0 0 -1.2437 2.3052 -0.6233 O 0 0 0 0 0 0 4.5911 15.5540 1.3918 H 0 0 0 0 0 0 5.1613 15.2874 -0.2524 H 0 0 0 0 0 0 3.4367 15.3224 0.0812 H 0 0 0 0 0 0 4.2234 12.9971 -0.2346 H 0 0 0 0 0 0 5.8739 11.9443 1.2925 H 0 0 0 0 0 0 6.5887 13.3303 0.4888 H 0 0 0 0 0 0 6.0655 13.4594 2.1655 H 0 0 0 0 0 0 2.3524 13.5041 1.3864 H 0 0 0 0 0 0 3.5022 13.4635 2.6968 H 0 0 0 0 0 0 1.3100 7.9550 0.6322 H 0 0 0 0 0 0 3.3599 4.0945 0.8258 H 0 0 0 0 0 0 3.1528 1.8304 0.6186 H 0 0 0 0 0 0 3.1552 -0.5294 -0.0909 H 0 0 0 0 0 0 1.0960 -1.5511 -1.0493 H 0 0 0 0 0 0 -0.9652 -0.1850 -1.2877 H 0 0 0 0 0 0 -1.1221 3.1692 -0.2324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 36 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC02241203 > 5.54839 > 9.55121e-05 > 1 > ZINC02241203-987 $$$$ ZINC02241863 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -7.3919 -3.1433 4.1894 C 0 0 0 0 0 0 -6.0782 -3.8253 3.8681 C 0 0 0 0 0 0 -6.0110 -5.2310 3.7885 C 0 0 0 0 0 0 -4.7896 -5.8661 3.4928 C 0 0 0 0 0 0 -3.6244 -5.1060 3.2744 C 0 0 0 0 0 0 -3.6897 -3.6883 3.3553 C 0 0 0 0 0 0 -4.9164 -3.0559 3.6532 C 0 0 0 0 0 0 -2.4593 -2.8869 3.1209 C 0 0 0 0 0 0 -2.4173 -1.6608 3.2375 O 0 0 0 0 0 0 -1.2887 -3.6907 2.7600 C 0 0 0 0 0 0 -1.3320 -5.0170 2.7403 C 0 0 0 0 0 0 -2.4488 -5.7727 2.9937 O 0 0 0 0 0 0 -0.0108 -5.5239 2.4587 C 0 0 0 0 0 0 0.3312 -6.6983 2.3327 O 0 0 0 0 0 0 0.8025 -4.4474 2.3567 N 0 0 0 0 0 0 0.0874 -3.1643 2.4777 C 0 0 1 0 0 0 0.4362 -2.6204 3.3570 H 0 0 0 0 0 0 0.1565 -2.2832 1.2308 C 0 0 0 0 0 0 0.2512 -2.8409 -0.0656 C 0 0 0 0 0 0 0.3141 -2.0029 -1.1955 C 0 0 0 0 0 0 0.2731 -0.6047 -1.0401 C 0 0 0 0 0 0 0.1622 -0.0434 0.2448 C 0 0 0 0 0 0 0.1060 -0.8803 1.3763 C 0 0 0 0 0 0 0.1058 1.3108 0.3850 O 0 0 0 0 0 0 2.2513 -4.5300 2.1336 C 0 0 0 0 0 0 3.0469 -3.4085 2.8218 C 0 0 0 0 0 0 2.8825 -3.5033 4.2227 O 0 0 0 0 0 0 -7.4980 -3.0201 5.2674 H 0 0 0 0 0 0 -7.4437 -2.1584 3.7243 H 0 0 0 0 0 0 -8.2356 -3.7305 3.8256 H 0 0 0 0 0 0 -6.8951 -5.8296 3.9550 H 0 0 0 0 0 0 -4.7436 -6.9439 3.4343 H 0 0 0 0 0 0 -4.9629 -1.9771 3.7153 H 0 0 0 0 0 0 0.2754 -3.9118 -0.2087 H 0 0 0 0 0 0 0.3892 -2.4312 -2.1844 H 0 0 0 0 0 0 0.3168 0.0384 -1.9073 H 0 0 0 0 0 0 0.0130 -0.4512 2.3637 H 0 0 0 0 0 0 -0.0950 1.5894 1.2651 H 0 0 0 0 0 0 2.6279 -5.4951 2.4787 H 0 0 0 0 0 0 2.4335 -4.5020 1.0591 H 0 0 0 0 0 0 4.1065 -3.5184 2.5858 H 0 0 0 0 0 0 2.7505 -2.4201 2.4678 H 0 0 0 0 0 0 3.4894 -2.9128 4.6462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02241863 > 16_S_15_10_18_17 > 10.4786 > 0.000101533 > 1 > 16_S_15_10_18_17 > 16_S_15_10_18_17 > ZINC02241863-988 $$$$ ZINC02241864 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0871 -2.1537 -0.1110 C 0 0 0 0 0 0 1.1022 -0.6393 -0.0859 C 0 0 0 0 0 0 2.3271 0.0574 -0.1166 C 0 0 0 0 0 0 2.3418 1.4652 -0.0958 C 0 0 0 0 0 0 1.1360 2.1910 -0.0449 C 0 0 0 0 0 0 -0.1004 1.4905 -0.0149 C 0 0 0 0 0 0 -0.1102 0.0787 -0.0372 C 0 0 0 0 0 0 -1.3733 2.2575 0.0431 C 0 0 0 0 0 0 -2.4844 1.7267 0.0023 O 0 0 0 0 0 0 -1.1869 3.7085 0.1284 C 0 0 0 0 0 0 0.0193 4.2615 0.0668 C 0 0 0 0 0 0 1.1999 3.5697 -0.0332 O 0 0 0 0 0 0 -0.1252 5.6968 0.0548 C 0 0 0 0 0 0 0.7600 6.5480 -0.0136 O 0 0 0 0 0 0 -1.4528 5.9453 0.0884 N 0 0 0 0 0 0 -2.2809 4.7356 0.1912 C 0 0 2 0 0 0 -2.9168 4.6506 -0.6919 H 0 0 0 0 0 0 -3.1147 4.6527 1.4698 C 0 0 0 0 0 0 -2.6902 5.2644 2.6728 C 0 0 0 0 0 0 -3.4771 5.1635 3.8363 C 0 0 0 0 0 0 -4.6878 4.4463 3.8095 C 0 0 0 0 0 0 -5.1110 3.8266 2.6200 C 0 0 0 0 0 0 -4.3277 3.9315 1.4540 C 0 0 0 0 0 0 -6.2779 3.1229 2.6059 O 0 0 0 0 0 0 -2.0728 7.2603 -0.0617 C 0 0 0 0 0 0 -1.9827 7.7574 -1.5122 C 0 0 0 0 0 0 -2.8261 6.9654 -2.3248 O 0 0 0 0 0 0 1.0438 -2.5125 -1.1396 H 0 0 0 0 0 0 1.9833 -2.5609 0.3580 H 0 0 0 0 0 0 0.2214 -2.5435 0.4254 H 0 0 0 0 0 0 3.2615 -0.4839 -0.1571 H 0 0 0 0 0 0 3.2836 1.9939 -0.1205 H 0 0 0 0 0 0 -1.0525 -0.4518 -0.0152 H 0 0 0 0 0 0 -1.7615 5.8147 2.7186 H 0 0 0 0 0 0 -3.1520 5.6336 4.7529 H 0 0 0 0 0 0 -5.2900 4.3658 4.7028 H 0 0 0 0 0 0 -4.6474 3.4506 0.5406 H 0 0 0 0 0 0 -6.4391 2.6851 1.7845 H 0 0 0 0 0 0 -3.1122 7.2325 0.2684 H 0 0 0 0 0 0 -1.5605 7.9619 0.5986 H 0 0 0 0 0 0 -2.3168 8.7945 -1.5671 H 0 0 0 0 0 0 -0.9580 7.7335 -1.8873 H 0 0 0 0 0 0 -2.8155 7.3123 -3.2059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02241864 > 16_R_15_10_18_17 > 7.50154 > 9.72441e-05 > 1 > 16_R_15_10_18_17 > 16_R_15_10_18_17 > ZINC02241864-989 $$$$ ZINC02242379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6401 7.6228 -5.0508 C 0 0 0 0 0 0 -1.6051 8.1998 -4.2729 O 0 0 0 0 0 0 -0.3196 7.9948 -4.8350 C 0 0 0 0 0 0 0.7257 8.6810 -3.9447 C 0 0 0 0 0 0 0.6613 8.2470 -2.5452 N 0 0 0 0 0 0 0.4174 6.8312 -2.1679 C 0 0 2 0 0 0 -0.5745 6.5266 -2.5047 H 0 0 0 0 0 0 0.4680 6.9205 -0.6812 C 0 0 0 0 0 0 0.3298 6.1908 0.4626 C 0 0 0 0 0 0 0.5333 7.0996 1.4884 N 0 0 0 0 0 0 0.5114 6.8714 2.4749 H 0 0 0 0 0 0 0.7827 8.3637 1.0519 N 0 0 0 0 0 0 0.7222 8.2240 -0.2652 C 0 0 0 0 0 0 0.8543 9.0689 -1.4852 C 0 0 0 0 0 0 1.1160 10.2719 -1.5041 O 0 0 0 0 0 0 0.0211 4.7909 0.7203 C 0 0 0 0 0 0 -1.2427 4.4583 1.2527 C 0 0 0 0 0 0 -1.5771 3.1188 1.5316 C 0 0 0 0 0 0 -0.6422 2.0970 1.2828 C 0 0 0 0 0 0 0.6222 2.4177 0.7544 C 0 0 0 0 0 0 0.9551 3.7559 0.4697 C 0 0 0 0 0 0 2.1935 4.0220 -0.0377 O 0 0 0 0 0 0 1.4777 5.8633 -2.6776 C 0 0 0 0 0 0 1.0876 4.5882 -3.1388 C 0 0 0 0 0 0 2.0542 3.6767 -3.6049 C 0 0 0 0 0 0 3.4154 4.0346 -3.6108 C 0 0 0 0 0 0 3.8127 5.3015 -3.1461 C 0 0 0 0 0 0 2.8475 6.2139 -2.6771 C 0 0 0 0 0 0 5.1340 5.6347 -3.1516 O 0 0 0 0 0 0 -2.6720 8.0566 -6.0511 H 0 0 0 0 0 0 -2.5116 6.5432 -5.1408 H 0 0 0 0 0 0 -3.6029 7.8077 -4.5743 H 0 0 0 0 0 0 -0.2775 8.4181 -5.8398 H 0 0 0 0 0 0 -0.1093 6.9282 -4.9292 H 0 0 0 0 0 0 0.5771 9.7609 -4.0030 H 0 0 0 0 0 0 1.7275 8.4879 -4.3288 H 0 0 0 0 0 0 -1.9636 5.2396 1.4464 H 0 0 0 0 0 0 -2.5487 2.8760 1.9378 H 0 0 0 0 0 0 -0.8915 1.0678 1.4974 H 0 0 0 0 0 0 1.3422 1.6346 0.5647 H 0 0 0 0 0 0 2.2580 4.8754 -0.4438 H 0 0 0 0 0 0 0.0460 4.2992 -3.1305 H 0 0 0 0 0 0 1.7546 2.6988 -3.9525 H 0 0 0 0 0 0 4.1574 3.3336 -3.9650 H 0 0 0 0 0 0 3.1562 7.1835 -2.3146 H 0 0 0 0 0 0 5.3249 6.4814 -2.7788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242379 > 6_S_5_8_23_7 > 40.0758 > 8.41595e-05 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02242379-990 $$$$ ZINC02242379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7664 7.7396 -4.9541 C 0 0 0 0 0 0 -1.6547 8.2551 -4.2414 O 0 0 0 0 0 0 -0.4183 7.9632 -4.8710 C 0 0 0 0 0 0 0.7140 8.5770 -4.0375 C 0 0 0 0 0 0 0.6592 8.1596 -2.6348 N 0 0 0 0 0 0 0.4773 6.7332 -2.2376 C 0 0 2 0 0 0 -0.4940 6.3753 -2.5824 H 0 0 0 0 0 0 0.4972 6.8667 -0.7489 C 0 0 0 0 0 0 0.3188 6.1932 0.4964 C 0 0 0 0 0 0 0.4131 7.0752 1.5113 N 0 0 0 0 0 0 0.7177 9.1607 1.4652 H 0 0 0 0 0 0 0.6305 8.2962 0.9456 N 0 0 0 0 0 0 0.6571 8.1400 -0.4077 C 0 0 0 0 0 0 0.7779 8.9913 -1.5720 C 0 0 0 0 0 0 0.9647 10.2069 -1.5574 O 0 0 0 0 0 0 0.0021 4.7899 0.7782 C 0 0 0 0 0 0 -1.1965 4.5138 1.4720 C 0 0 0 0 0 0 -1.5699 3.1900 1.7731 C 0 0 0 0 0 0 -0.7387 2.1240 1.3846 C 0 0 0 0 0 0 0.4631 2.3865 0.7014 C 0 0 0 0 0 0 0.8391 3.7095 0.3963 C 0 0 0 0 0 0 2.0272 3.8941 -0.2503 O 0 0 0 0 0 0 1.5939 5.8256 -2.7351 C 0 0 0 0 0 0 1.2714 4.5761 -3.3058 C 0 0 0 0 0 0 2.2919 3.7275 -3.7758 C 0 0 0 0 0 0 3.6390 4.1236 -3.6784 C 0 0 0 0 0 0 3.9683 5.3658 -3.1067 C 0 0 0 0 0 0 2.9492 6.2153 -2.6332 C 0 0 0 0 0 0 5.2766 5.7370 -3.0157 O 0 0 0 0 0 0 -2.8257 8.1656 -5.9566 H 0 0 0 0 0 0 -2.7133 6.6532 -5.0374 H 0 0 0 0 0 0 -3.6874 7.9910 -4.4279 H 0 0 0 0 0 0 -0.4002 8.3798 -5.8794 H 0 0 0 0 0 0 -0.2849 6.8844 -4.9672 H 0 0 0 0 0 0 0.6516 9.6647 -4.1045 H 0 0 0 0 0 0 1.6812 8.2975 -4.4558 H 0 0 0 0 0 0 -1.8308 5.3330 1.7791 H 0 0 0 0 0 0 -2.4892 2.9949 2.3064 H 0 0 0 0 0 0 -1.0161 1.1062 1.6168 H 0 0 0 0 0 0 1.1065 1.5680 0.4130 H 0 0 0 0 0 0 2.1681 4.7729 -0.5697 H 0 0 0 0 0 0 0.2414 4.2563 -3.3780 H 0 0 0 0 0 0 2.0440 2.7676 -4.2048 H 0 0 0 0 0 0 4.4217 3.4699 -4.0358 H 0 0 0 0 0 0 3.2041 7.1679 -2.1928 H 0 0 0 0 0 0 5.4220 6.5514 -2.5605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242379 > 6_S_5_8_23_7 > 36.037 > 9.00295e-05 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02242379-991 $$$$ ZINC02242379 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.7664 7.7396 -4.9541 C 0 0 0 0 0 0 -1.6547 8.2551 -4.2414 O 0 0 0 0 0 0 -0.4183 7.9632 -4.8710 C 0 0 0 0 0 0 0.7140 8.5770 -4.0375 C 0 0 0 0 0 0 0.6592 8.1596 -2.6348 N 0 0 0 0 0 0 0.4773 6.7332 -2.2376 C 0 0 2 0 0 0 -0.4940 6.3753 -2.5824 H 0 0 0 0 0 0 0.4972 6.8667 -0.7489 C 0 0 0 0 0 0 0.3188 6.1932 0.4964 C 0 0 0 0 0 0 0.4131 7.0752 1.5113 N 0 0 0 0 0 0 0.7177 9.1607 1.4652 H 0 0 0 0 0 0 0.6305 8.2962 0.9456 N 0 0 0 0 0 0 0.6571 8.1400 -0.4077 C 0 0 0 0 0 0 0.7779 8.9913 -1.5720 C 0 0 0 0 0 0 0.9647 10.2069 -1.5574 O 0 0 0 0 0 0 0.0021 4.7899 0.7782 C 0 0 0 0 0 0 -1.1965 4.5138 1.4720 C 0 0 0 0 0 0 -1.5699 3.1900 1.7731 C 0 0 0 0 0 0 -0.7387 2.1240 1.3846 C 0 0 0 0 0 0 0.4631 2.3865 0.7014 C 0 0 0 0 0 0 0.8391 3.7095 0.3963 C 0 0 0 0 0 0 2.0272 3.8941 -0.2503 O 0 0 0 0 0 0 1.5939 5.8256 -2.7351 C 0 0 0 0 0 0 1.2714 4.5761 -3.3058 C 0 0 0 0 0 0 2.2919 3.7275 -3.7758 C 0 0 0 0 0 0 3.6390 4.1236 -3.6784 C 0 0 0 0 0 0 3.9683 5.3658 -3.1067 C 0 0 0 0 0 0 2.9492 6.2153 -2.6332 C 0 0 0 0 0 0 5.2766 5.7370 -3.0157 O 0 0 0 0 0 0 -2.8257 8.1656 -5.9566 H 0 0 0 0 0 0 -2.7133 6.6532 -5.0374 H 0 0 0 0 0 0 -3.6874 7.9910 -4.4279 H 0 0 0 0 0 0 -0.4002 8.3798 -5.8794 H 0 0 0 0 0 0 -0.2849 6.8844 -4.9672 H 0 0 0 0 0 0 0.6516 9.6647 -4.1045 H 0 0 0 0 0 0 1.6812 8.2975 -4.4558 H 0 0 0 0 0 0 -1.8308 5.3330 1.7791 H 0 0 0 0 0 0 -2.4892 2.9949 2.3064 H 0 0 0 0 0 0 -1.0161 1.1062 1.6168 H 0 0 0 0 0 0 1.1065 1.5680 0.4130 H 0 0 0 0 0 0 2.1681 4.7729 -0.5697 H 0 0 0 0 0 0 0.2414 4.2563 -3.3780 H 0 0 0 0 0 0 2.0440 2.7676 -4.2048 H 0 0 0 0 0 0 4.4217 3.4699 -4.0358 H 0 0 0 0 0 0 3.2041 7.1679 -2.1928 H 0 0 0 0 0 0 5.4220 6.5514 -2.5605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242379 > 6_S_5_8_23_7 > 36.037 > 9.00295e-05 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02242379-992 $$$$ ZINC02242380 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 0.0052 1.4569 -0.1092 C 0 0 0 0 0 0 -0.5885 1.6724 1.1592 O 0 0 0 0 0 0 -1.0118 3.0119 1.3454 C 0 0 0 0 0 0 -1.6202 3.1623 2.7461 C 0 0 0 0 0 0 -0.7147 2.7114 3.8063 N 0 0 0 0 0 0 0.2968 3.6248 4.3953 C 0 0 1 0 0 0 -0.2020 4.5344 4.7320 H 0 0 0 0 0 0 0.7815 2.8043 5.5402 C 0 0 0 0 0 0 1.6856 2.7945 6.5606 C 0 0 0 0 0 0 1.5161 1.5604 7.1691 N 0 0 0 0 0 0 2.0360 1.2333 7.9739 H 0 0 0 0 0 0 0.5591 0.7934 6.5787 N 0 0 0 0 0 0 0.1494 1.5664 5.5812 C 0 0 0 0 0 0 -0.8242 1.5225 4.4530 C 0 0 0 0 0 0 -1.6129 0.6053 4.2237 O 0 0 0 0 0 0 2.6722 3.7726 7.0063 C 0 0 0 0 0 0 4.0108 3.3710 7.2055 C 0 0 0 0 0 0 4.9904 4.3025 7.6011 C 0 0 0 0 0 0 4.6376 5.6498 7.8023 C 0 0 0 0 0 0 3.3054 6.0615 7.6115 C 0 0 0 0 0 0 2.3251 5.1298 7.2200 C 0 0 0 0 0 0 1.0373 5.5581 7.0678 O 0 0 0 0 0 0 1.4786 3.9726 3.4989 C 0 0 0 0 0 0 2.0643 3.0072 2.6488 C 0 0 0 0 0 0 3.1735 3.3451 1.8501 C 0 0 0 0 0 0 3.7142 4.6435 1.9087 C 0 0 0 0 0 0 3.1499 5.6021 2.7701 C 0 0 0 0 0 0 2.0350 5.2678 3.5631 C 0 0 0 0 0 0 3.6919 6.8508 2.8349 O 0 0 0 0 0 0 0.3106 0.4143 -0.1974 H 0 0 0 0 0 0 0.8919 2.0787 -0.2408 H 0 0 0 0 0 0 -0.6967 1.6712 -0.9162 H 0 0 0 0 0 0 -0.1776 3.7014 1.2130 H 0 0 0 0 0 0 -1.7583 3.2724 0.5935 H 0 0 0 0 0 0 -1.8892 4.2040 2.9206 H 0 0 0 0 0 0 -2.5532 2.5976 2.7933 H 0 0 0 0 0 0 4.2959 2.3437 7.0306 H 0 0 0 0 0 0 6.0142 3.9851 7.7409 H 0 0 0 0 0 0 5.3871 6.3678 8.1028 H 0 0 0 0 0 0 3.0331 7.0944 7.7732 H 0 0 0 0 0 0 0.4369 4.8282 7.0143 H 0 0 0 0 0 0 1.6650 2.0033 2.6030 H 0 0 0 0 0 0 3.6143 2.6061 1.1972 H 0 0 0 0 0 0 4.5690 4.9017 1.3006 H 0 0 0 0 0 0 1.6082 5.9989 4.2346 H 0 0 0 0 0 0 3.2923 7.4019 3.4898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242380 > 6_R_5_8_23_7 > 40.2887 > 7.3391e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02242380-993 $$$$ ZINC02242380 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0298 1.4189 -0.1195 C 0 0 0 0 0 0 -0.6173 1.6450 1.1503 O 0 0 0 0 0 0 -1.0398 2.9866 1.3254 C 0 0 0 0 0 0 -1.6346 3.1509 2.7299 C 0 0 0 0 0 0 -0.7135 2.7205 3.7833 N 0 0 0 0 0 0 0.2923 3.6505 4.3766 C 0 0 1 0 0 0 -0.2112 4.5562 4.7167 H 0 0 0 0 0 0 0.7718 2.8184 5.5172 C 0 0 0 0 0 0 1.6932 2.7506 6.6010 C 0 0 0 0 0 0 1.5872 1.5566 7.2183 N 0 0 0 0 0 0 0.3460 -0.0889 6.7608 H 0 0 0 0 0 0 0.6327 0.8559 6.5375 N 0 0 0 0 0 0 0.1754 1.6347 5.5156 C 0 0 0 0 0 0 -0.7838 1.5314 4.4355 C 0 0 0 0 0 0 -1.5349 0.5780 4.2366 O 0 0 0 0 0 0 2.6659 3.7528 7.0505 C 0 0 0 0 0 0 3.9890 3.3393 7.3181 C 0 0 0 0 0 0 4.9754 4.2738 7.6881 C 0 0 0 0 0 0 4.6446 5.6374 7.7925 C 0 0 0 0 0 0 3.3267 6.0608 7.5385 C 0 0 0 0 0 0 2.3358 5.1269 7.1777 C 0 0 0 0 0 0 1.0620 5.5824 6.9824 O 0 0 0 0 0 0 1.4738 4.0033 3.4813 C 0 0 0 0 0 0 2.0457 3.0522 2.6058 C 0 0 0 0 0 0 3.1519 3.3984 1.8065 C 0 0 0 0 0 0 3.7047 4.6903 1.8903 C 0 0 0 0 0 0 3.1564 5.6332 2.7787 C 0 0 0 0 0 0 2.0437 5.2909 3.5712 C 0 0 0 0 0 0 3.7112 6.8744 2.8710 O 0 0 0 0 0 0 0.2751 0.3755 -0.2009 H 0 0 0 0 0 0 0.8564 2.0394 -0.2605 H 0 0 0 0 0 0 -0.7354 1.6269 -0.9248 H 0 0 0 0 0 0 -0.2076 3.6758 1.1786 H 0 0 0 0 0 0 -1.7934 3.2384 0.5776 H 0 0 0 0 0 0 -1.9082 4.1931 2.8946 H 0 0 0 0 0 0 -2.5617 2.5787 2.7969 H 0 0 0 0 0 0 4.2476 2.2942 7.2243 H 0 0 0 0 0 0 5.9853 3.9437 7.8847 H 0 0 0 0 0 0 5.3991 6.3576 8.0735 H 0 0 0 0 0 0 3.0720 7.1062 7.6342 H 0 0 0 0 0 0 0.4241 4.9007 7.1341 H 0 0 0 0 0 0 1.6393 2.0527 2.5399 H 0 0 0 0 0 0 3.5828 2.6708 1.1345 H 0 0 0 0 0 0 4.5582 4.9548 1.2830 H 0 0 0 0 0 0 1.6292 6.0102 4.2630 H 0 0 0 0 0 0 3.3547 7.3908 3.5773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242380 > 6_R_5_8_23_7 > 34.5499 > 6.45953e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02242380-994 $$$$ ZINC02242380 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.0298 1.4189 -0.1195 C 0 0 0 0 0 0 -0.6173 1.6450 1.1503 O 0 0 0 0 0 0 -1.0398 2.9866 1.3254 C 0 0 0 0 0 0 -1.6346 3.1509 2.7299 C 0 0 0 0 0 0 -0.7135 2.7205 3.7833 N 0 0 0 0 0 0 0.2923 3.6505 4.3766 C 0 0 1 0 0 0 -0.2112 4.5562 4.7167 H 0 0 0 0 0 0 0.7718 2.8184 5.5172 C 0 0 0 0 0 0 1.6932 2.7506 6.6010 C 0 0 0 0 0 0 1.5872 1.5566 7.2183 N 0 0 0 0 0 0 0.3460 -0.0889 6.7608 H 0 0 0 0 0 0 0.6327 0.8559 6.5375 N 0 0 0 0 0 0 0.1754 1.6347 5.5156 C 0 0 0 0 0 0 -0.7838 1.5314 4.4355 C 0 0 0 0 0 0 -1.5349 0.5780 4.2366 O 0 0 0 0 0 0 2.6659 3.7528 7.0505 C 0 0 0 0 0 0 3.9890 3.3393 7.3181 C 0 0 0 0 0 0 4.9754 4.2738 7.6881 C 0 0 0 0 0 0 4.6446 5.6374 7.7925 C 0 0 0 0 0 0 3.3267 6.0608 7.5385 C 0 0 0 0 0 0 2.3358 5.1269 7.1777 C 0 0 0 0 0 0 1.0620 5.5824 6.9824 O 0 0 0 0 0 0 1.4738 4.0033 3.4813 C 0 0 0 0 0 0 2.0457 3.0522 2.6058 C 0 0 0 0 0 0 3.1519 3.3984 1.8065 C 0 0 0 0 0 0 3.7047 4.6903 1.8903 C 0 0 0 0 0 0 3.1564 5.6332 2.7787 C 0 0 0 0 0 0 2.0437 5.2909 3.5712 C 0 0 0 0 0 0 3.7112 6.8744 2.8710 O 0 0 0 0 0 0 0.2751 0.3755 -0.2009 H 0 0 0 0 0 0 0.8564 2.0394 -0.2605 H 0 0 0 0 0 0 -0.7354 1.6269 -0.9248 H 0 0 0 0 0 0 -0.2076 3.6758 1.1786 H 0 0 0 0 0 0 -1.7934 3.2384 0.5776 H 0 0 0 0 0 0 -1.9082 4.1931 2.8946 H 0 0 0 0 0 0 -2.5617 2.5787 2.7969 H 0 0 0 0 0 0 4.2476 2.2942 7.2243 H 0 0 0 0 0 0 5.9853 3.9437 7.8847 H 0 0 0 0 0 0 5.3991 6.3576 8.0735 H 0 0 0 0 0 0 3.0720 7.1062 7.6342 H 0 0 0 0 0 0 0.4241 4.9007 7.1341 H 0 0 0 0 0 0 1.6393 2.0527 2.5399 H 0 0 0 0 0 0 3.5828 2.6708 1.1345 H 0 0 0 0 0 0 4.5582 4.9548 1.2830 H 0 0 0 0 0 0 1.6292 6.0102 4.2630 H 0 0 0 0 0 0 3.3547 7.3908 3.5773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC02242380 > 6_R_5_8_23_7 > 34.5499 > 6.45953e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02242380-995 $$$$ ZINC02251491 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -1.1176 14.7975 -0.7144 C 0 0 0 0 0 0 0.2108 14.0366 -0.6398 C 0 0 0 0 0 0 0.0113 12.5144 -0.5767 C 0 0 0 0 0 0 1.3432 11.7441 -0.5002 C 0 0 0 0 0 0 1.1675 10.2235 -0.4612 C 0 0 0 0 0 0 0.0579 9.7111 -0.3185 O 0 0 0 0 0 0 2.2771 9.4860 -0.5897 N 0 0 0 0 0 0 2.2037 8.0986 -0.5793 N 0 0 0 0 0 0 3.3170 7.3003 -0.3470 C 0 0 0 0 0 0 3.3633 5.9537 -0.1847 C 0 0 0 0 0 0 4.6582 5.3013 0.0413 C 0 0 0 0 0 0 5.7361 5.8936 0.0944 O 0 0 0 0 0 0 4.6437 3.9749 0.1966 N 0 0 0 0 0 0 3.5752 3.1710 0.1695 C 0 0 0 0 0 0 3.7413 1.9637 0.3318 O 0 0 0 0 0 0 2.3590 3.7445 -0.0382 N 0 0 0 0 0 0 2.1686 5.0845 -0.2189 C 0 0 0 0 0 0 1.0337 5.5423 -0.4036 O 0 0 0 0 0 0 1.2172 2.8871 -0.0663 C 0 0 0 0 0 0 0.3901 2.7661 1.0741 C 0 0 0 0 0 0 -0.7357 1.9207 1.0443 C 0 0 0 0 0 0 -1.0410 1.1923 -0.1217 C 0 0 0 0 0 0 -0.2205 1.3095 -1.2602 C 0 0 0 0 0 0 0.9057 2.1546 -1.2349 C 0 0 0 0 0 0 -1.7387 14.5945 0.1587 H 0 0 0 0 0 0 -0.9487 15.8739 -0.7578 H 0 0 0 0 0 0 -1.6856 14.5151 -1.6014 H 0 0 0 0 0 0 0.7666 14.3713 0.2371 H 0 0 0 0 0 0 0.8195 14.2926 -1.5079 H 0 0 0 0 0 0 -0.5503 12.1830 -1.4519 H 0 0 0 0 0 0 -0.6033 12.2640 0.2899 H 0 0 0 0 0 0 1.8936 12.0467 0.3910 H 0 0 0 0 0 0 1.9622 11.9992 -1.3608 H 0 0 0 0 0 0 3.1918 9.8911 -0.7225 H 0 0 0 0 0 0 1.2581 7.7084 -0.5505 H 0 0 0 0 0 0 4.2360 7.8703 -0.3138 H 0 0 0 0 0 0 5.5329 3.5279 0.3523 H 0 0 0 0 0 0 0.6116 3.3230 1.9728 H 0 0 0 0 0 0 -1.3670 1.8327 1.9165 H 0 0 0 0 0 0 -1.9056 0.5445 -0.1430 H 0 0 0 0 0 0 -0.4553 0.7507 -2.1544 H 0 0 0 0 0 0 1.5279 2.2354 -2.1141 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02251491 > 10.8917 > 8.1213e-05 > 1 > ZINC02251491-996 $$$$ ZINC02263907 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.5561 0.6950 1.2698 C 0 0 0 0 0 0 -4.5692 -0.2972 0.3556 C 0 0 0 0 0 0 -5.8642 -1.0813 0.0512 C 0 0 1 0 0 0 -6.6107 -0.3209 -0.1834 H 0 0 0 0 0 0 -5.8682 -2.0148 -1.1726 C 0 0 0 0 0 0 -5.7436 -1.5418 -2.2998 O 0 0 0 0 0 0 -5.9110 -3.3345 -1.0025 N 0 0 0 0 0 0 -6.0950 -3.9765 0.1586 C 0 0 0 0 0 0 -6.0273 -5.2027 0.1417 O 0 0 0 0 0 0 -6.3877 -3.2444 1.2775 N 0 0 0 0 0 0 -6.4498 -1.8798 1.2426 C 0 0 0 0 0 0 -6.9374 -1.2112 2.1599 O 0 0 0 0 0 0 -6.7041 -3.9410 2.5629 C 0 0 0 0 0 0 -5.5197 -4.7616 3.1330 C 0 0 0 0 0 0 -5.8724 -5.3453 4.5111 C 0 0 0 0 0 0 -7.1580 -6.1872 4.4467 C 0 0 0 0 0 0 -8.3355 -5.3723 3.8851 C 0 0 0 0 0 0 -8.0005 -4.7859 2.5036 C 0 0 0 0 0 0 -3.4325 -0.6417 -0.3758 N 0 0 0 0 0 0 -2.1921 -0.0419 -0.1851 N 0 0 0 0 0 0 -1.1368 -0.4165 -0.9187 C 0 0 0 0 0 0 -1.2082 -1.3295 -1.7456 O 0 0 0 0 0 0 0.1681 0.2730 -0.6148 C 0 0 0 0 0 0 0.1695 1.6266 -0.1951 C 0 0 0 0 0 0 1.3763 2.2902 0.0991 C 0 0 0 0 0 0 2.6004 1.6109 -0.0309 C 0 0 0 0 0 0 2.6167 0.2741 -0.4677 C 0 0 0 0 0 0 1.4145 -0.3943 -0.7703 C 0 0 0 0 0 0 1.5010 -1.6845 -1.2128 O 0 0 0 0 0 0 -5.4532 0.9527 1.8173 H 0 0 0 0 0 0 -3.6758 1.2736 1.5023 H 0 0 0 0 0 0 -5.7951 -3.9110 -1.8209 H 0 0 0 0 0 0 -6.8980 -3.2055 3.3447 H 0 0 0 0 0 0 -5.2485 -5.5847 2.4721 H 0 0 0 0 0 0 -4.6336 -4.1317 3.2217 H 0 0 0 0 0 0 -5.9994 -4.5368 5.2325 H 0 0 0 0 0 0 -5.0465 -5.9563 4.8774 H 0 0 0 0 0 0 -7.4064 -6.5626 5.4401 H 0 0 0 0 0 0 -6.9891 -7.0643 3.8201 H 0 0 0 0 0 0 -8.5852 -4.5657 4.5759 H 0 0 0 0 0 0 -9.2231 -6.0021 3.8152 H 0 0 0 0 0 0 -8.8336 -4.1717 2.1595 H 0 0 0 0 0 0 -7.9053 -5.6063 1.7919 H 0 0 0 0 0 0 -3.4672 -1.2715 -1.1761 H 0 0 0 0 0 0 -2.1333 0.6579 0.5380 H 0 0 0 0 0 0 -0.7550 2.1774 -0.1036 H 0 0 0 0 0 0 1.3649 3.3223 0.4200 H 0 0 0 0 0 0 3.5291 2.1155 0.1929 H 0 0 0 0 0 0 3.5592 -0.2425 -0.5805 H 0 0 0 0 0 0 0.6741 -1.9882 -1.5752 H 0 0 0 0 0 0 1 2 2 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 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 13 1 0 0 0 11 12 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 M END > ZINC02263907 > 3_S_11_5_2_4 > 20.4568 > 8.88173e-05 > 1 > 3_S_11_5_2_4 > 3_S_11_5_2_4 > ZINC02263907-997 $$$$ ZINC02273578 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7966 4.0776 0.7826 C 0 0 0 0 0 0 2.8134 3.6267 -0.1371 O 0 0 0 0 0 0 2.6887 2.2706 -0.3442 C 0 0 0 0 0 0 1.7090 1.8540 -1.2663 C 0 0 0 0 0 0 1.5110 0.4872 -1.5413 C 0 0 0 0 0 0 2.2852 -0.4936 -0.8869 C 0 0 0 0 0 0 3.2815 -0.0811 0.0280 C 0 0 0 0 0 0 3.4793 1.2875 0.3009 C 0 0 0 0 0 0 2.0685 -1.9454 -1.2038 C 0 0 0 0 0 0 1.7506 -2.3049 -2.3369 O 0 0 0 0 0 0 2.2218 -2.7853 -0.1666 N 0 0 0 0 0 0 1.9435 -4.1557 -0.1921 C 0 0 0 0 0 0 2.9200 -5.0191 0.1839 C 0 0 0 0 0 0 2.8807 -6.4834 0.3636 C 0 0 0 0 0 0 1.7853 -7.1404 0.9903 C 0 0 0 0 0 0 1.7657 -8.5458 1.1387 C 0 0 0 0 0 0 2.8634 -9.2703 0.6517 C 0 0 0 0 0 0 3.9318 -8.6425 0.0482 C 0 0 0 0 0 0 3.9737 -7.2484 -0.1112 C 0 0 0 0 0 0 4.8501 -9.5678 -0.3279 O 0 0 0 0 0 0 4.3226 -10.8113 0.0592 C 0 0 0 0 0 0 3.0763 -10.6099 0.6751 O 0 0 0 0 0 0 0.5927 -4.5553 -0.5949 C 0 0 0 0 0 0 -0.4322 -3.9857 -0.2209 O 0 0 0 0 0 0 0.5639 -5.5876 -1.4490 N 0 0 0 0 0 0 -0.6470 -6.0651 -1.9476 N 0 0 0 0 0 0 3.6086 3.6949 1.7866 H 0 0 0 0 0 0 4.8000 3.7893 0.4664 H 0 0 0 0 0 0 3.7679 5.1659 0.8344 H 0 0 0 0 0 0 1.1045 2.5937 -1.7708 H 0 0 0 0 0 0 0.7575 0.1886 -2.2574 H 0 0 0 0 0 0 3.9140 -0.8055 0.5194 H 0 0 0 0 0 0 4.2498 1.5595 1.0058 H 0 0 0 0 0 0 2.4745 -2.3833 0.7199 H 0 0 0 0 0 0 3.8792 -4.5884 0.4346 H 0 0 0 0 0 0 0.9493 -6.5696 1.3692 H 0 0 0 0 0 0 0.9351 -9.0487 1.6116 H 0 0 0 0 0 0 4.8220 -6.7833 -0.5915 H 0 0 0 0 0 0 4.1979 -11.4458 -0.8192 H 0 0 0 0 0 0 5.0031 -11.2961 0.7602 H 0 0 0 0 0 0 1.4250 -6.0272 -1.7417 H 0 0 0 0 0 0 -1.3850 -5.7273 -1.3282 H 0 0 0 0 0 0 -0.8139 -5.6439 -2.8599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02273578 > 23.2903 > 7.89748e-05 > 1 > ZINC02273578-998 $$$$ ZINC02279894 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.5246 2.7795 -3.0043 C 0 0 0 0 0 0 3.3201 2.3199 -2.4103 O 0 0 0 0 0 0 3.2604 1.0237 -1.9396 C 0 0 0 0 0 0 4.3880 0.1624 -1.9148 C 0 0 0 0 0 0 4.2874 -1.1442 -1.4023 C 0 0 0 0 0 0 3.0595 -1.6139 -0.9070 C 0 0 0 0 0 0 1.9331 -0.7722 -0.9247 C 0 0 0 0 0 0 2.0227 0.5450 -1.4334 C 0 0 0 0 0 0 0.7901 1.4051 -1.4510 C 0 0 0 0 0 0 0.4009 1.9646 -2.4764 O 0 0 0 0 0 0 0.1427 1.4720 -0.2756 N 0 0 0 0 0 0 -0.9632 2.2870 -0.0195 C 0 0 0 0 0 0 -2.1094 1.7086 0.4180 C 0 0 0 0 0 0 -3.3764 2.3220 0.8622 C 0 0 0 0 0 0 -3.4111 3.4899 1.6743 C 0 0 0 0 0 0 -4.6390 4.0649 2.0733 C 0 0 0 0 0 0 -5.8217 3.4444 1.6453 C 0 0 0 0 0 0 -5.7986 2.3100 0.8627 C 0 0 0 0 0 0 -4.5919 1.7212 0.4534 C 0 0 0 0 0 0 -7.0692 1.9178 0.5924 O 0 0 0 0 0 0 -7.9028 2.8497 1.2333 C 0 0 0 0 0 0 -7.1070 3.8008 1.8929 O 0 0 0 0 0 0 -0.7868 3.7265 -0.2186 C 0 0 0 0 0 0 0.1890 4.3621 0.1790 O 0 0 0 0 0 0 -1.7807 4.2996 -0.9107 N 0 0 0 0 0 0 -1.7441 5.6596 -1.2136 N 0 0 0 0 0 0 4.3781 3.7965 -3.3677 H 0 0 0 0 0 0 5.3414 2.8029 -2.2819 H 0 0 0 0 0 0 4.8100 2.1629 -3.8577 H 0 0 0 0 0 0 5.3509 0.4826 -2.2815 H 0 0 0 0 0 0 5.1555 -1.7873 -1.3924 H 0 0 0 0 0 0 2.9810 -2.6205 -0.5215 H 0 0 0 0 0 0 0.9894 -1.1521 -0.5607 H 0 0 0 0 0 0 0.5411 0.9728 0.5016 H 0 0 0 0 0 0 -2.1090 0.6308 0.4982 H 0 0 0 0 0 0 -2.4929 3.9537 2.0056 H 0 0 0 0 0 0 -4.6694 4.9524 2.6879 H 0 0 0 0 0 0 -4.6035 0.8347 -0.1636 H 0 0 0 0 0 0 -8.5310 3.3483 0.4940 H 0 0 0 0 0 0 -8.5367 2.3371 1.9580 H 0 0 0 0 0 0 -2.5582 3.7425 -1.2351 H 0 0 0 0 0 0 -1.0713 6.0930 -0.5797 H 0 0 0 0 0 0 -1.3741 5.7736 -2.1558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02279894 > 33.8988 > 0.000145387 > 1 > ZINC02279894-999 $$$$ ZINC02280695 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -6.0229 5.1461 0.5761 C 0 0 0 0 0 0 -4.5661 5.2592 0.1760 C 0 0 0 0 0 0 -4.0855 6.4567 -0.3944 C 0 0 0 0 0 0 -2.7329 6.5701 -0.7669 C 0 0 0 0 0 0 -1.8668 5.4827 -0.5646 C 0 0 0 0 0 0 -2.3300 4.2537 0.0159 C 0 0 0 0 0 0 -3.6921 4.1690 0.3798 C 0 0 0 0 0 0 -1.1891 3.3950 0.0657 C 0 0 0 0 0 0 -0.1254 4.0400 -0.4393 C 0 0 0 0 0 0 -0.5110 5.3076 -0.8277 N 0 0 0 0 0 0 0.1391 5.9614 -1.2400 H 0 0 0 0 0 0 1.2036 3.4375 -0.5331 C 0 0 0 0 0 0 2.1427 4.0912 -0.9983 O 0 0 0 0 0 0 1.2795 2.1534 -0.0517 N 0 0 0 0 0 0 0.1969 1.4561 0.4693 C 0 0 0 0 0 0 0.2833 0.3069 0.9007 O 0 0 0 0 0 0 -1.0083 2.0778 0.5241 N 0 0 0 0 0 0 -1.7934 1.5693 0.9025 H 0 0 0 0 0 0 2.4848 1.5011 -0.1902 N 0 0 0 0 0 0 3.2667 1.4091 0.8323 C 0 0 0 0 0 0 4.5723 0.7347 0.7681 C 0 0 0 0 0 0 5.0583 0.1762 -0.4366 C 0 0 0 0 0 0 6.3122 -0.4618 -0.4678 C 0 0 0 0 0 0 7.0832 -0.5439 0.7043 C 0 0 0 0 0 0 6.6210 0.0034 1.9163 C 0 0 0 0 0 0 5.3576 0.6450 1.9394 C 0 0 0 0 0 0 7.4530 -0.1311 3.0092 O 0 0 0 0 0 0 7.0136 0.3970 4.2522 C 0 0 0 0 0 0 8.2968 -1.1577 0.6885 O 0 0 0 0 0 0 -6.1568 5.4728 1.6077 H 0 0 0 0 0 0 -6.6524 5.7653 -0.0638 H 0 0 0 0 0 0 -6.3732 4.1168 0.4932 H 0 0 0 0 0 0 -4.7539 7.2928 -0.5480 H 0 0 0 0 0 0 -2.3681 7.4871 -1.2041 H 0 0 0 0 0 0 -4.0589 3.2539 0.8185 H 0 0 0 0 0 0 2.9614 1.8404 1.7872 H 0 0 0 0 0 0 4.4753 0.2329 -1.3449 H 0 0 0 0 0 0 6.6824 -0.8877 -1.3888 H 0 0 0 0 0 0 4.9735 1.0747 2.8515 H 0 0 0 0 0 0 7.7718 0.2078 5.0121 H 0 0 0 0 0 0 6.8654 1.4763 4.1969 H 0 0 0 0 0 0 6.0897 -0.0790 4.5836 H 0 0 0 0 0 0 8.6657 -1.1186 1.5607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC02280695 > 15.0591 > 7.55838e-05 > 1 > ZINC02280695-1000 $$$$ ZINC02281793 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -6.0433 5.0275 0.5190 C 0 0 0 0 0 0 -4.5738 5.1898 0.1884 C 0 0 0 0 0 0 -4.0873 6.4374 -0.2555 C 0 0 0 0 0 0 -2.7229 6.5965 -0.5623 C 0 0 0 0 0 0 -1.8509 5.5040 -0.4215 C 0 0 0 0 0 0 -2.3199 4.2243 0.0304 C 0 0 0 0 0 0 -3.6940 4.0946 0.3308 C 0 0 0 0 0 0 -1.1705 3.3758 0.0503 C 0 0 0 0 0 0 -0.0966 4.0732 -0.3534 C 0 0 0 0 0 0 -0.4837 5.3661 -0.6446 N 0 0 0 0 0 0 0.1735 6.0602 -0.9708 H 0 0 0 0 0 0 1.2429 3.4943 -0.4465 C 0 0 0 0 0 0 2.1900 4.1948 -0.8180 O 0 0 0 0 0 0 1.3170 2.1739 -0.0753 N 0 0 0 0 0 0 0.2243 1.4224 0.3371 C 0 0 0 0 0 0 0.3084 0.2393 0.6647 O 0 0 0 0 0 0 -0.9902 2.0251 0.3984 N 0 0 0 0 0 0 -1.7823 1.4774 0.6993 H 0 0 0 0 0 0 2.5347 1.5462 -0.2143 N 0 0 0 0 0 0 3.2913 1.4185 0.8233 C 0 0 0 0 0 0 4.6072 0.7657 0.7632 C 0 0 0 0 0 0 5.1244 0.2442 -0.4562 C 0 0 0 0 0 0 6.3919 -0.3809 -0.5005 C 0 0 0 0 0 0 7.1195 -0.4687 0.6958 C 0 0 0 0 0 0 6.6255 0.0338 1.8809 C 0 0 0 0 0 0 5.3705 0.6587 1.9520 C 0 0 0 0 0 0 7.5234 -0.1814 2.8754 O 0 0 0 0 0 0 8.6088 -0.8425 2.2763 C 0 0 0 0 0 0 8.3428 -1.0155 0.9079 O 0 0 0 0 0 0 -6.2210 5.2600 1.5693 H 0 0 0 0 0 0 -6.6558 5.6951 -0.0881 H 0 0 0 0 0 0 -6.3766 4.0063 0.3316 H 0 0 0 0 0 0 -4.7603 7.2772 -0.3617 H 0 0 0 0 0 0 -2.3536 7.5519 -0.9026 H 0 0 0 0 0 0 -4.0650 3.1409 0.6731 H 0 0 0 0 0 0 2.9567 1.8025 1.7887 H 0 0 0 0 0 0 4.5495 0.3209 -1.3683 H 0 0 0 0 0 0 6.7895 -0.7785 -1.4224 H 0 0 0 0 0 0 5.0088 1.0424 2.8945 H 0 0 0 0 0 0 9.5143 -0.2474 2.4006 H 0 0 0 0 0 0 8.7498 -1.8162 2.7473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC02281793 > 33.0135 > 8.90773e-05 > 1 > ZINC02281793-1001 $$$$ ZINC02281984 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 -6.7645 6.1345 0.3916 C 0 0 0 0 0 0 -5.8449 5.0616 0.5335 O 0 0 0 0 0 0 -4.5290 5.2819 0.1949 C 0 0 0 0 0 0 -4.0252 6.5179 -0.2850 C 0 0 0 0 0 0 -2.6616 6.6557 -0.6081 C 0 0 0 0 0 0 -1.8000 5.5583 -0.4517 C 0 0 0 0 0 0 -2.2790 4.2951 0.0313 C 0 0 0 0 0 0 -3.6507 4.1895 0.3462 C 0 0 0 0 0 0 -1.1398 3.4333 0.0586 C 0 0 0 0 0 0 -0.0618 4.1094 -0.3692 C 0 0 0 0 0 0 -0.4369 5.4003 -0.6842 N 0 0 0 0 0 0 0.2267 6.0786 -1.0309 H 0 0 0 0 0 0 1.2700 3.5129 -0.4621 C 0 0 0 0 0 0 2.2212 4.1950 -0.8567 O 0 0 0 0 0 0 1.3323 2.1998 -0.0643 N 0 0 0 0 0 0 0.2347 1.4697 0.3731 C 0 0 0 0 0 0 0.3080 0.2926 0.7238 O 0 0 0 0 0 0 -0.9721 2.0882 0.4332 N 0 0 0 0 0 0 -1.7679 1.5559 0.7526 H 0 0 0 0 0 0 2.5420 1.5561 -0.2022 N 0 0 0 0 0 0 3.3010 1.4277 0.8336 C 0 0 0 0 0 0 4.6087 0.7586 0.7737 C 0 0 0 0 0 0 5.1152 0.2219 -0.4436 C 0 0 0 0 0 0 6.3750 -0.4186 -0.4877 C 0 0 0 0 0 0 7.1058 -0.5064 0.7066 C 0 0 0 0 0 0 6.6221 0.0108 1.8897 C 0 0 0 0 0 0 5.3750 0.6512 1.9606 C 0 0 0 0 0 0 7.5209 -0.2079 2.8827 O 0 0 0 0 0 0 8.5959 -0.8868 2.2847 C 0 0 0 0 0 0 8.3232 -1.0663 0.9185 O 0 0 0 0 0 0 -6.4924 6.9792 1.0258 H 0 0 0 0 0 0 -6.8329 6.4664 -0.6452 H 0 0 0 0 0 0 -7.7563 5.8004 0.6962 H 0 0 0 0 0 0 -4.6674 7.3761 -0.4139 H 0 0 0 0 0 0 -2.2856 7.5992 -0.9729 H 0 0 0 0 0 0 -4.0377 3.2512 0.7110 H 0 0 0 0 0 0 2.9748 1.8232 1.7971 H 0 0 0 0 0 0 4.5380 0.2987 -1.3542 H 0 0 0 0 0 0 6.7645 -0.8279 -1.4080 H 0 0 0 0 0 0 5.0212 1.0460 2.9015 H 0 0 0 0 0 0 9.5092 -0.3023 2.4018 H 0 0 0 0 0 0 8.7263 -1.8588 2.7623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC02281984 > 30.3605 > 9.05379e-05 > 1 > ZINC02281984-1002 $$$$ ZINC02282306 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.8633 -6.7735 -0.7995 C 0 0 0 0 0 0 6.6352 -7.1106 -0.3636 C 0 0 0 0 0 0 6.1023 -8.4428 -0.4157 C 0 0 0 0 0 0 6.6093 -9.6320 -0.8663 C 0 0 0 0 0 0 5.6032 -10.6154 -0.6535 C 0 0 0 0 0 0 4.5495 -9.9581 -0.0868 C 0 0 0 0 0 0 4.8362 -8.6370 0.0649 O 0 0 0 0 0 0 5.7530 -6.1921 0.1843 N 0 0 0 0 0 0 6.0304 -4.8353 0.3254 N 0 0 0 0 0 0 5.1112 -4.0031 0.8257 C 0 0 0 0 0 0 3.9959 -4.3890 1.1849 O 0 0 0 0 0 0 5.4923 -2.5301 0.9596 C 0 0 0 0 0 0 4.2832 -1.7229 0.8837 N 0 0 0 0 0 0 4.0714 -0.7312 0.0167 C 0 0 0 0 0 0 4.9552 -0.2680 -0.7006 O 0 0 0 0 0 0 2.6824 -0.1648 0.0132 C 0 0 0 0 0 0 1.5556 -0.9920 0.2329 C 0 0 0 0 0 0 0.2580 -0.4440 0.2157 C 0 0 0 0 0 0 0.0698 0.9292 -0.0274 C 0 0 0 0 0 0 1.1931 1.7572 -0.2869 C 0 0 0 0 0 0 2.4883 1.2067 -0.2578 C 0 0 0 0 0 0 1.0453 3.0976 -0.5610 O 0 0 0 0 0 0 -0.2770 3.4803 -0.9211 C 0 0 0 0 0 0 -1.2768 2.8566 0.0650 C 0 0 0 0 0 0 -1.2091 1.4376 -0.0220 O 0 0 0 0 0 0 8.5208 -7.5198 -1.2210 H 0 0 0 0 0 0 8.2453 -5.7664 -0.7524 H 0 0 0 0 0 0 7.5882 -9.7766 -1.2982 H 0 0 0 0 0 0 5.6448 -11.6697 -0.8858 H 0 0 0 0 0 0 3.5694 -10.2604 0.2537 H 0 0 0 0 0 0 4.8280 -6.4970 0.4778 H 0 0 0 0 0 0 6.9413 -4.5353 0.0141 H 0 0 0 0 0 0 6.2142 -2.2600 0.1865 H 0 0 0 0 0 0 5.9713 -2.3693 1.9253 H 0 0 0 0 0 0 3.4924 -2.0732 1.4040 H 0 0 0 0 0 0 1.6738 -2.0523 0.4075 H 0 0 0 0 0 0 -0.5991 -1.0772 0.3917 H 0 0 0 0 0 0 3.3404 1.8424 -0.4529 H 0 0 0 0 0 0 -0.3482 4.5678 -0.8987 H 0 0 0 0 0 0 -0.4898 3.1628 -1.9430 H 0 0 0 0 0 0 -1.0645 3.1758 1.0864 H 0 0 0 0 0 0 -2.2921 3.1765 -0.1694 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02282306 > -30.6123 > 7.83199e-05 > 1 > ZINC02282306-1003 $$$$ ZINC02282906 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.9848 5.2662 0.5662 C 0 0 0 0 0 0 -4.5206 5.3380 0.1840 C 0 0 0 0 0 0 -3.9924 6.5315 -0.3516 C 0 0 0 0 0 0 -2.6326 6.6066 -0.7073 C 0 0 0 0 0 0 -1.8070 5.4850 -0.5230 C 0 0 0 0 0 0 -2.3191 4.2592 0.0222 C 0 0 0 0 0 0 -3.6873 4.2133 0.3698 C 0 0 0 0 0 0 -1.2092 3.3602 0.0624 C 0 0 0 0 0 0 -0.1183 3.9798 -0.4154 C 0 0 0 0 0 0 -0.4554 5.2691 -0.7767 N 0 0 0 0 0 0 0.2210 5.9099 -1.1667 H 0 0 0 0 0 0 1.1892 3.3330 -0.5112 C 0 0 0 0 0 0 2.1556 3.9597 -0.9561 O 0 0 0 0 0 0 1.2170 2.0366 -0.0592 N 0 0 0 0 0 0 0.1034 1.3641 0.4302 C 0 0 0 0 0 0 0.1451 0.2007 0.8278 O 0 0 0 0 0 0 -1.0797 2.0262 0.4888 N 0 0 0 0 0 0 -1.8870 1.5361 0.8442 H 0 0 0 0 0 0 2.4078 1.3546 -0.1960 N 0 0 0 0 0 0 3.1392 1.1496 0.8488 C 0 0 0 0 0 0 4.4361 0.4387 0.8200 C 0 0 0 0 0 0 5.0488 0.1869 2.0667 C 0 0 0 0 0 0 6.2820 -0.4835 2.1413 C 0 0 0 0 0 0 6.9226 -0.9116 0.9662 C 0 0 0 0 0 0 6.3347 -0.6716 -0.2994 C 0 0 0 0 0 0 5.0927 0.0040 -0.3675 C 0 0 0 0 0 0 4.5554 0.2263 -1.6063 O 0 0 0 0 0 0 6.9101 -1.0624 -1.4919 O 0 0 0 0 0 0 8.1523 -1.7471 -1.4558 C 0 0 0 0 0 0 -6.1188 5.5722 1.6041 H 0 0 0 0 0 0 -6.5853 5.9225 -0.0647 H 0 0 0 0 0 0 -6.3697 4.2521 0.4541 H 0 0 0 0 0 0 -4.6296 7.3939 -0.4914 H 0 0 0 0 0 0 -2.2315 7.5207 -1.1180 H 0 0 0 0 0 0 -4.0906 3.3013 0.7819 H 0 0 0 0 0 0 2.7909 1.5110 1.8179 H 0 0 0 0 0 0 4.5732 0.5043 2.9839 H 0 0 0 0 0 0 6.7382 -0.6714 3.1027 H 0 0 0 0 0 0 7.8677 -1.4231 1.0620 H 0 0 0 0 0 0 3.7249 0.6794 -1.5436 H 0 0 0 0 0 0 8.9343 -1.1313 -1.0099 H 0 0 0 0 0 0 8.0736 -2.6878 -0.9094 H 0 0 0 0 0 0 8.4603 -1.9832 -2.4743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC02282906 > 31.127 > 0.00011897 > 1 > ZINC02282906-1004 $$$$ ZINC02283905 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.0784 0.2885 -4.2226 C 0 0 0 0 0 0 -7.4758 -0.2839 -2.9851 O 0 0 0 0 0 0 -6.6253 -0.1522 -1.9061 C 0 0 0 0 0 0 -5.3824 0.5279 -1.9380 C 0 0 0 0 0 0 -4.5757 0.6114 -0.7809 C 0 0 0 0 0 0 -5.0194 0.0078 0.4183 C 0 0 0 0 0 0 -6.2527 -0.6685 0.4582 C 0 0 0 0 0 0 -7.0454 -0.7441 -0.6998 C 0 0 0 0 0 0 -8.2396 -1.3946 -0.6754 O 0 0 0 0 0 0 -3.2924 1.3265 -0.8538 C 0 0 0 0 0 0 -2.4921 1.4158 0.1545 N 0 0 0 0 0 0 -1.3100 2.1077 0.0091 N 0 0 0 0 0 0 -1.2618 3.3800 0.5242 C 0 0 0 0 0 0 -2.2097 3.9928 1.0256 O 0 0 0 0 0 0 0.0462 4.0250 0.4188 C 0 0 0 0 0 0 1.1175 3.4264 -0.1259 C 0 0 0 0 0 0 2.2330 4.3180 -0.0769 C 0 0 0 0 0 0 3.5891 4.2850 -0.4714 C 0 0 0 0 0 0 4.4305 5.3968 -0.2562 C 0 0 0 0 0 0 3.9308 6.5626 0.3580 C 0 0 0 0 0 0 2.5834 6.6247 0.7619 C 0 0 0 0 0 0 1.7457 5.5167 0.5471 C 0 0 0 0 0 0 0.4019 5.2931 0.8334 N 0 0 0 0 0 0 -0.2587 5.9152 1.2771 H 0 0 0 0 0 0 0.9661 2.1170 -0.6162 N 0 0 0 0 0 0 1.7573 1.6426 -1.0249 H 0 0 0 0 0 0 -0.2187 1.4578 -0.5534 C 0 0 0 0 0 0 -0.2801 0.3186 -1.0144 O 0 0 0 0 0 0 -7.8464 0.0958 -4.9717 H 0 0 0 0 0 0 -6.9613 1.3701 -4.1423 H 0 0 0 0 0 0 -6.1479 -0.1507 -4.5848 H 0 0 0 0 0 0 -5.0306 0.9921 -2.8461 H 0 0 0 0 0 0 -4.4193 0.0589 1.3158 H 0 0 0 0 0 0 -6.5907 -1.1288 1.3751 H 0 0 0 0 0 0 -8.6278 -1.3445 -1.5386 H 0 0 0 0 0 0 -3.0204 1.7914 -1.8030 H 0 0 0 0 0 0 3.9815 3.3966 -0.9417 H 0 0 0 0 0 0 5.4667 5.3554 -0.5635 H 0 0 0 0 0 0 4.5837 7.4095 0.5193 H 0 0 0 0 0 0 2.2006 7.5175 1.2329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02283905 > 18.428 > 7.36492e-05 > 1 > ZINC02283905-1005 $$$$ ZINC02285496 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.7173 6.2447 0.2553 C 0 0 0 0 0 0 -5.8328 5.1425 0.3964 O 0 0 0 0 0 0 -4.4981 5.3386 0.1228 C 0 0 0 0 0 0 -3.9421 6.5764 -0.2898 C 0 0 0 0 0 0 -2.5626 6.6882 -0.5489 C 0 0 0 0 0 0 -1.7372 5.5629 -0.3958 C 0 0 0 0 0 0 -2.2694 4.2970 0.0200 C 0 0 0 0 0 0 -3.6558 4.2179 0.2718 C 0 0 0 0 0 0 -1.1550 3.4040 0.0649 C 0 0 0 0 0 0 -0.0422 4.0649 -0.2915 C 0 0 0 0 0 0 -0.3698 5.3760 -0.5752 N 0 0 0 0 0 0 0.3256 6.0477 -0.8681 H 0 0 0 0 0 0 1.2765 3.4359 -0.3490 C 0 0 0 0 0 0 2.2612 4.1048 -0.6786 O 0 0 0 0 0 0 1.2875 2.1085 0.0038 N 0 0 0 0 0 0 0.1532 1.3937 0.3665 C 0 0 0 0 0 0 0.1806 0.2032 0.6760 O 0 0 0 0 0 0 -1.0387 2.0425 0.3972 N 0 0 0 0 0 0 -1.8612 1.5212 0.6624 H 0 0 0 0 0 0 2.4853 1.4375 -0.1035 N 0 0 0 0 0 0 3.1945 1.2550 0.9593 C 0 0 0 0 0 0 4.4868 0.5534 0.9331 C 0 0 0 0 0 0 5.0324 0.0442 -0.2687 C 0 0 0 0 0 0 6.2732 -0.6231 -0.2645 C 0 0 0 0 0 0 6.9792 -0.7866 0.9431 C 0 0 0 0 0 0 6.4438 -0.2835 2.1427 C 0 0 0 0 0 0 5.2031 0.3835 2.1380 C 0 0 0 0 0 0 8.1802 -1.4297 0.9619 O 0 0 0 0 0 0 -6.4511 7.0584 0.9311 H 0 0 0 0 0 0 -6.7320 6.6152 -0.7706 H 0 0 0 0 0 0 -7.7297 5.9274 0.5050 H 0 0 0 0 0 0 -4.5557 7.4559 -0.4148 H 0 0 0 0 0 0 -2.1468 7.6334 -0.8627 H 0 0 0 0 0 0 -4.0824 3.2783 0.5854 H 0 0 0 0 0 0 2.8364 1.6273 1.9207 H 0 0 0 0 0 0 4.5021 0.1622 -1.2029 H 0 0 0 0 0 0 6.6704 -1.0037 -1.1938 H 0 0 0 0 0 0 6.9861 -0.4102 3.0685 H 0 0 0 0 0 0 4.8069 0.7623 3.0689 H 0 0 0 0 0 0 8.4613 -1.7397 0.1150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC02285496 > 15.0443 > 9.17215e-05 > 1 > ZINC02285496-1006 $$$$ ZINC02285620 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 6.3813 0.2742 -1.7364 C 0 0 0 0 0 0 5.1853 -0.3480 -1.0458 C 0 0 0 0 0 0 5.0841 -0.3105 0.3616 C 0 0 0 0 0 0 3.9723 -0.8894 1.0054 C 0 0 0 0 0 0 2.9622 -1.5000 0.2384 C 0 0 0 0 0 0 3.0635 -1.5536 -1.1657 C 0 0 0 0 0 0 4.1765 -0.9752 -1.8081 C 0 0 0 0 0 0 1.5249 -2.1925 1.0558 S 0 0 0 0 0 0 1.9292 -2.6612 2.3883 O 0 0 0 0 0 0 0.8282 -3.0805 0.1138 O 0 0 0 0 0 0 0.5295 -0.8150 1.2972 N 0 0 2 0 0 0 -0.1117 -0.1780 0.1372 C 0 0 2 0 0 0 0.3667 -0.5664 -0.7631 H 0 0 0 0 0 0 0.0728 1.3593 0.1390 C 0 0 0 0 0 0 1.5324 1.8137 0.1885 C 0 0 0 0 0 0 2.1669 1.7010 1.2375 O 0 0 0 0 0 0 2.0723 2.3133 -0.9314 N 0 0 0 0 0 0 3.4162 2.6773 -0.9586 N 0 0 0 0 0 0 -1.5897 -0.5283 0.0446 C 0 0 0 0 0 0 -2.4003 -0.5341 1.2012 C 0 0 0 0 0 0 -3.7721 -0.8385 1.1067 C 0 0 0 0 0 0 -4.3427 -1.1370 -0.1453 C 0 0 0 0 0 0 -3.5401 -1.1328 -1.3022 C 0 0 0 0 0 0 -2.1679 -0.8284 -1.2077 C 0 0 0 0 0 0 7.1676 -0.4695 -1.8690 H 0 0 0 0 0 0 6.1073 0.6629 -2.7177 H 0 0 0 0 0 0 6.7862 1.0997 -1.1500 H 0 0 0 0 0 0 5.8537 0.1627 0.9550 H 0 0 0 0 0 0 3.8793 -0.8566 2.0815 H 0 0 0 0 0 0 2.2875 -2.0394 -1.7395 H 0 0 0 0 0 0 4.2541 -1.0197 -2.8853 H 0 0 0 0 0 0 1.0096 -0.1519 1.9081 H 0 0 0 0 0 0 -0.4093 1.7865 -0.7411 H 0 0 0 0 0 0 -0.4412 1.7911 0.9988 H 0 0 0 0 0 0 1.5308 2.4182 -1.7780 H 0 0 0 0 0 0 3.6421 3.1037 -0.0594 H 0 0 0 0 0 0 3.9812 1.8302 -1.0235 H 0 0 0 0 0 0 -1.9679 -0.3139 2.1667 H 0 0 0 0 0 0 -4.3843 -0.8490 1.9967 H 0 0 0 0 0 0 -5.3939 -1.3760 -0.2166 H 0 0 0 0 0 0 -3.9768 -1.3696 -2.2616 H 0 0 0 0 0 0 -1.5620 -0.8360 -2.1016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 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 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02285620 > 12_R_11_19_14_13 > -13.6353 > 0.000106498 > 1 > 11_S_8_12_32 > 12_R_11_19_14_13 > 11_S_8_12_32 > 12_R_11_19_14_13 > ZINC02285620-1007 $$$$ ZINC02286082 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.7578 -2.4679 -1.4015 C 0 0 0 0 0 0 -6.5615 -1.7056 -1.4345 O 0 0 0 0 0 0 -5.9163 -1.4343 -0.2446 C 0 0 0 0 0 0 -6.3811 -1.8837 1.0151 C 0 0 0 0 0 0 -5.6721 -1.5724 2.1878 C 0 0 0 0 0 0 -4.4938 -0.8095 2.1166 C 0 0 0 0 0 0 -4.0062 -0.3449 0.8758 C 0 0 0 0 0 0 -4.7289 -0.6665 -0.3093 C 0 0 0 0 0 0 -4.3032 -0.2543 -1.5428 O 0 0 0 0 0 0 -2.7594 0.4504 0.9078 C 0 0 0 0 0 0 -2.2523 1.0351 -0.1264 N 0 0 0 0 0 0 -1.0793 1.7469 0.0117 N 0 0 0 0 0 0 0.0599 1.1691 -0.4922 C 0 0 0 0 0 0 0.1350 0.0395 -0.9853 O 0 0 0 0 0 0 1.2574 2.0015 -0.3902 C 0 0 0 0 0 0 1.2494 3.2353 0.1392 C 0 0 0 0 0 0 2.5699 3.7791 0.0903 C 0 0 0 0 0 0 3.1956 4.9863 0.4732 C 0 0 0 0 0 0 4.5767 5.1817 0.2625 C 0 0 0 0 0 0 5.3579 4.1727 -0.3356 C 0 0 0 0 0 0 4.7619 2.9588 -0.7277 C 0 0 0 0 0 0 3.3859 2.7648 -0.5174 C 0 0 0 0 0 0 2.5410 1.6939 -0.7952 N 0 0 0 0 0 0 2.7682 0.8098 -1.2278 H 0 0 0 0 0 0 0.0277 3.7432 0.6162 N 0 0 0 0 0 0 -0.0063 4.6711 1.0113 H 0 0 0 0 0 0 -1.1224 3.0254 0.5555 C 0 0 0 0 0 0 -2.1530 3.5298 0.9991 O 0 0 0 0 0 0 -8.1352 -2.5855 -2.4172 H 0 0 0 0 0 0 -7.5837 -3.4660 -0.9975 H 0 0 0 0 0 0 -8.5327 -1.9690 -0.8181 H 0 0 0 0 0 0 -7.2814 -2.4709 1.1082 H 0 0 0 0 0 0 -6.0348 -1.9195 3.1447 H 0 0 0 0 0 0 -3.9669 -0.5800 3.0319 H 0 0 0 0 0 0 -3.5058 0.2546 -1.4781 H 0 0 0 0 0 0 -2.2532 0.5443 1.8701 H 0 0 0 0 0 0 2.6060 5.7656 0.9311 H 0 0 0 0 0 0 5.0407 6.1120 0.5608 H 0 0 0 0 0 0 6.4158 4.3320 -0.4936 H 0 0 0 0 0 0 5.3601 2.1860 -1.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC02286082 > 34.4987 > 9.38082e-05 > 1 > ZINC02286082-1008 $$$$ ZINC02288808 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6330 2.7943 3.3104 C 0 0 0 0 0 0 -1.7207 3.5957 2.4019 C 0 0 0 0 0 0 -0.6938 2.9920 1.6373 C 0 0 0 0 0 0 -0.4362 1.5996 1.6585 C 0 0 0 0 0 0 0.5987 1.0624 0.8675 C 0 0 0 0 0 0 1.3769 1.9063 0.0521 C 0 0 0 0 0 0 1.1288 3.2934 0.0262 C 0 0 0 0 0 0 0.0931 3.8453 0.8234 C 0 0 0 0 0 0 -0.2087 5.2324 0.8499 C 0 0 0 0 0 0 -1.2125 5.7289 1.6113 N 0 0 0 0 0 0 -1.9598 4.9257 2.3735 N 0 0 0 0 0 0 0.5196 6.1049 0.1223 N 0 0 0 0 0 0 0.5287 7.4406 -0.0483 C 0 0 0 0 0 0 -0.6661 8.1782 -0.1905 C 0 0 0 0 0 0 -0.6253 9.5719 -0.3908 C 0 0 0 0 0 0 0.6142 10.2505 -0.4508 C 0 0 0 0 0 0 1.8072 9.5056 -0.3323 C 0 0 0 0 0 0 1.7656 8.1120 -0.1302 C 0 0 0 0 0 0 0.6794 11.7337 -0.6792 C 0 0 0 0 0 0 1.6318 12.2490 -1.2620 O 0 0 0 0 0 0 -0.3256 12.4419 -0.1589 N 0 0 0 0 0 0 -0.4788 13.8849 -0.2338 C 0 0 0 0 0 0 -1.9687 14.2193 -0.3723 C 0 0 0 0 0 0 -2.6969 13.5249 0.6265 O 0 0 0 0 0 0 -3.1853 2.0530 2.7335 H 0 0 0 0 0 0 -2.0503 2.2841 4.0770 H 0 0 0 0 0 0 -3.3569 3.4383 3.8114 H 0 0 0 0 0 0 -1.0252 0.9375 2.2740 H 0 0 0 0 0 0 0.7953 -0.0008 0.8813 H 0 0 0 0 0 0 2.1643 1.4850 -0.5579 H 0 0 0 0 0 0 1.7268 3.9162 -0.6183 H 0 0 0 0 0 0 1.3593 5.6650 -0.2062 H 0 0 0 0 0 0 -1.6233 7.6785 -0.1480 H 0 0 0 0 0 0 -1.5558 10.1081 -0.5045 H 0 0 0 0 0 0 2.7614 10.0098 -0.3938 H 0 0 0 0 0 0 2.6947 7.5703 -0.0336 H 0 0 0 0 0 0 -1.0577 11.9614 0.3450 H 0 0 0 0 0 0 -0.0717 14.3239 0.6779 H 0 0 0 0 0 0 0.0815 14.3070 -1.0706 H 0 0 0 0 0 0 -2.1286 15.2941 -0.2733 H 0 0 0 0 0 0 -2.3359 13.9256 -1.3572 H 0 0 0 0 0 0 -3.6095 13.7698 0.5684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02288808 > 3.85809 > 5.23978e-05 > 1 > ZINC02288808-1009 $$$$ ZINC02293438 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.3674 -3.5873 -1.8866 C 0 0 0 0 0 0 -1.8570 -3.7550 -1.7895 C 0 0 0 0 0 0 -1.0713 -2.7233 -1.4012 C 0 0 0 0 0 0 0.3825 -2.7928 -1.2755 C 0 0 0 0 0 0 1.0662 -3.7919 -1.4986 O 0 0 0 0 0 0 0.8879 -1.6055 -0.8960 N 0 0 0 0 0 0 2.2407 -1.2376 -0.6518 C 0 0 0 0 0 0 3.2684 -2.1769 -0.3455 C 0 0 0 0 0 0 4.5913 -1.7487 -0.0917 C 0 0 0 0 0 0 4.8574 -0.3728 -0.1424 C 0 0 0 0 0 0 3.8678 0.5433 -0.4262 C 0 0 0 0 0 0 2.5460 0.1460 -0.6820 C 0 0 0 0 0 0 4.3885 1.7966 -0.4066 O 0 0 0 0 0 0 5.7518 1.6406 -0.1042 C 0 0 0 0 0 0 6.0316 0.2746 0.0645 O 0 0 0 0 0 0 -1.3758 -5.0176 -2.1168 N 0 0 0 0 0 0 -2.1773 -6.0401 -2.6147 N 0 0 0 0 0 0 -1.6531 -7.2134 -2.9908 C 0 0 0 0 0 0 -0.4429 -7.4441 -2.9378 O 0 0 0 0 0 0 -2.6410 -8.2199 -3.5301 C 0 0 0 0 0 0 -3.8782 -8.3823 -2.8596 C 0 0 0 0 0 0 -4.8340 -9.3112 -3.3117 C 0 0 0 0 0 0 -4.5622 -10.0988 -4.4431 C 0 0 0 0 0 0 -3.3341 -9.9622 -5.1142 C 0 0 0 0 0 0 -2.3680 -9.0371 -4.6667 C 0 0 0 0 0 0 -1.2177 -8.9634 -5.3566 N 0 0 0 0 0 0 -3.6841 -3.5813 -2.9303 H 0 0 0 0 0 0 -3.8898 -4.3887 -1.3629 H 0 0 0 0 0 0 -3.6924 -2.6486 -1.4368 H 0 0 0 0 0 0 -1.5611 -1.7889 -1.1703 H 0 0 0 0 0 0 0.2184 -0.8579 -0.8248 H 0 0 0 0 0 0 3.0641 -3.2358 -0.2917 H 0 0 0 0 0 0 5.3733 -2.4573 0.1373 H 0 0 0 0 0 0 1.7961 0.8909 -0.9014 H 0 0 0 0 0 0 5.9878 2.1784 0.8148 H 0 0 0 0 0 0 6.3559 2.0388 -0.9203 H 0 0 0 0 0 0 -0.3706 -5.2066 -2.0909 H 0 0 0 0 0 0 -3.1571 -5.8290 -2.7166 H 0 0 0 0 0 0 -4.0992 -7.8005 -1.9765 H 0 0 0 0 0 0 -5.7726 -9.4236 -2.7879 H 0 0 0 0 0 0 -5.2921 -10.8129 -4.7953 H 0 0 0 0 0 0 -3.1421 -10.5775 -5.9813 H 0 0 0 0 0 0 -0.4389 -8.5226 -4.8747 H 0 0 0 0 0 0 -0.9488 -9.7448 -5.9351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02293438 > 45.6582 > 0.000117721 > 1 > ZINC02293438-1010 $$$$ ZINC02294211 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 10.6037 -4.2245 1.0644 C 0 0 0 0 0 0 10.0028 -4.4208 -0.2094 O 0 0 0 0 0 0 8.7004 -4.8512 -0.1417 C 0 0 0 0 0 0 8.4605 -6.2333 -0.0207 C 0 0 0 0 0 0 7.1489 -6.7287 0.0318 C 0 0 0 0 0 0 6.0639 -5.8384 -0.0438 C 0 0 0 0 0 0 6.2784 -4.4477 -0.1736 C 0 0 0 0 0 0 7.6121 -3.9471 -0.2448 C 0 0 0 0 0 0 7.8877 -2.5208 -0.4817 N 0 3 0 0 0 0 8.4734 -1.8945 0.3951 O 0 0 0 0 0 0 7.5408 -2.0516 -1.5619 O 0 5 0 0 0 0 5.0771 -3.5956 -0.2180 C 0 0 0 0 0 0 5.0340 -2.4469 0.3534 N 0 0 0 0 0 0 3.8897 -1.7315 0.2353 N 0 0 0 0 0 0 3.6816 -0.5404 0.8173 C 0 0 0 0 0 0 4.5175 0.0444 1.5037 O 0 0 0 0 0 0 2.3526 0.0897 0.5167 C 0 0 0 0 0 0 1.1777 -0.6916 0.4104 C 0 0 0 0 0 0 -0.0624 -0.0776 0.1463 C 0 0 0 0 0 0 -0.1464 1.3191 -0.0027 C 0 0 0 0 0 0 1.0289 2.1086 0.0968 C 0 0 0 0 0 0 2.2632 1.4912 0.3734 C 0 0 0 0 0 0 0.9881 3.4748 -0.0622 O 0 0 0 0 0 0 -0.2015 3.9612 -0.6729 C 0 0 0 0 0 0 -1.4226 3.2948 -0.0202 C 0 0 0 0 0 0 -1.3747 1.8900 -0.2452 O 0 0 0 0 0 0 9.5142 -7.0943 0.0197 O 0 0 0 0 0 0 10.0018 -3.5780 1.7044 H 0 0 0 0 0 0 10.7554 -5.1718 1.5830 H 0 0 0 0 0 0 11.5782 -3.7525 0.9390 H 0 0 0 0 0 0 6.9769 -7.7916 0.1262 H 0 0 0 0 0 0 5.0600 -6.2358 0.0088 H 0 0 0 0 0 0 4.1990 -3.9859 -0.7355 H 0 0 0 0 0 0 3.1699 -2.1161 -0.3548 H 0 0 0 0 0 0 1.2108 -1.7621 0.5498 H 0 0 0 0 0 0 -0.9594 -0.6750 0.0732 H 0 0 0 0 0 0 3.1527 2.0988 0.4665 H 0 0 0 0 0 0 -0.2458 5.0430 -0.5469 H 0 0 0 0 0 0 -0.1765 3.7607 -1.7449 H 0 0 0 0 0 0 -1.4486 3.4980 1.0514 H 0 0 0 0 0 0 -2.3447 3.6897 -0.4467 H 0 0 0 0 0 0 10.3242 -6.6336 -0.1527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02294211 > 31.3705 > 8.28553e-05 > 1 > ZINC02294211-1011 $$$$ ZINC02295145 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -6.6713 6.3767 0.4221 C 0 0 0 0 0 0 -5.7923 5.2777 0.6131 O 0 0 0 0 0 0 -4.4831 5.4123 0.2096 C 0 0 0 0 0 0 -3.9472 6.5852 -0.3808 C 0 0 0 0 0 0 -2.5932 6.6365 -0.7644 C 0 0 0 0 0 0 -1.7736 5.5155 -0.5582 C 0 0 0 0 0 0 -2.2860 4.3145 0.0364 C 0 0 0 0 0 0 -3.6469 4.2950 0.4097 C 0 0 0 0 0 0 -1.1844 3.4059 0.0857 C 0 0 0 0 0 0 -0.0970 3.9988 -0.4318 C 0 0 0 0 0 0 -0.4291 5.2787 -0.8292 N 0 0 0 0 0 0 0.2472 5.8987 -1.2524 H 0 0 0 0 0 0 1.2025 3.3363 -0.5301 C 0 0 0 0 0 0 2.1655 3.9392 -1.0136 O 0 0 0 0 0 0 1.2272 2.0554 -0.0364 N 0 0 0 0 0 0 0.1158 1.4095 0.4936 C 0 0 0 0 0 0 0.1532 0.2585 0.9259 O 0 0 0 0 0 0 -1.0596 2.0854 0.5528 N 0 0 0 0 0 0 -1.8650 1.6144 0.9380 H 0 0 0 0 0 0 2.4111 1.3607 -0.1741 N 0 0 0 0 0 0 3.1447 1.1493 0.8679 C 0 0 0 0 0 0 4.4346 0.4263 0.8334 C 0 0 0 0 0 0 5.0362 0.1430 2.0788 C 0 0 0 0 0 0 6.2621 -0.5411 2.1477 C 0 0 0 0 0 0 6.9067 -0.9512 0.9683 C 0 0 0 0 0 0 6.3301 -0.6790 -0.2960 C 0 0 0 0 0 0 5.0953 0.0103 -0.3584 C 0 0 0 0 0 0 4.5697 0.2652 -1.5959 O 0 0 0 0 0 0 6.9101 -1.0502 -1.4924 O 0 0 0 0 0 0 8.1439 -1.7501 -1.4622 C 0 0 0 0 0 0 -6.3394 7.2540 0.9790 H 0 0 0 0 0 0 -6.7664 6.6322 -0.6341 H 0 0 0 0 0 0 -7.6633 6.1112 0.7870 H 0 0 0 0 0 0 -4.5569 7.4600 -0.5500 H 0 0 0 0 0 0 -2.1928 7.5325 -1.2135 H 0 0 0 0 0 0 -4.0587 3.4049 0.8583 H 0 0 0 0 0 0 2.8034 1.5129 1.8387 H 0 0 0 0 0 0 4.5570 0.4457 2.9990 H 0 0 0 0 0 0 6.7097 -0.7536 3.1080 H 0 0 0 0 0 0 7.8459 -1.4740 1.0598 H 0 0 0 0 0 0 3.7421 0.7233 -1.5301 H 0 0 0 0 0 0 8.9299 -1.1530 -0.9981 H 0 0 0 0 0 0 8.0504 -2.7010 -0.9361 H 0 0 0 0 0 0 8.4565 -1.9686 -2.4832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC02295145 > 28.4747 > 0.000120972 > 1 > ZINC02295145-1012 $$$$ ZINC02319490 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -9.8143 -5.1941 0.7002 C 0 0 0 0 0 0 -10.7210 -4.1163 0.5268 O 0 0 0 0 0 0 -10.2161 -2.8427 0.3686 C 0 0 0 0 0 0 -8.8292 -2.5464 0.3866 C 0 0 0 0 0 0 -8.3615 -1.2268 0.2208 C 0 0 0 0 0 0 -9.3340 -0.1910 0.0331 C 0 0 0 0 0 0 -10.7088 -0.4707 0.0132 C 0 0 0 0 0 0 -11.1586 -1.8030 0.1816 C 0 0 0 0 0 0 -12.4899 -2.1619 0.1753 O 0 0 0 0 0 0 -13.4664 -1.1517 -0.0224 C 0 0 0 0 0 0 -8.6211 0.9980 -0.1026 N 0 0 0 0 0 0 -8.9731 1.9331 -0.2546 H 0 0 0 0 0 0 -7.2685 0.7388 -0.0085 C 0 0 0 0 0 0 -7.0894 -0.5772 0.1850 C 0 0 0 0 0 0 -5.7722 -1.0539 0.3110 N 0 0 0 0 0 0 -5.6065 -2.0388 0.4535 H 0 0 0 0 0 0 -4.6979 -0.2265 0.2432 C 0 0 0 0 0 0 -3.5763 -0.7131 0.3820 O 0 0 0 0 0 0 -4.9179 1.1304 0.0443 N 0 0 0 0 0 0 -6.1633 1.6927 -0.0934 C 0 0 0 0 0 0 -6.4028 2.8940 -0.2516 O 0 0 0 0 0 0 -3.8310 1.9569 -0.1303 N 0 0 0 0 0 0 -3.2215 2.4191 0.9083 C 0 0 0 0 0 0 -2.0488 3.3105 0.8386 C 0 0 0 0 0 0 -1.4647 3.7220 2.0589 C 0 0 0 0 0 0 -0.3422 4.5730 2.0723 C 0 0 0 0 0 0 0.2111 5.0242 0.8604 C 0 0 0 0 0 0 -0.3609 4.6221 -0.3609 C 0 0 0 0 0 0 -1.4834 3.7711 -0.3800 C 0 0 0 0 0 0 -1.9948 3.4162 -1.5836 F 0 0 0 0 0 0 -10.3766 -6.1223 0.8011 H 0 0 0 0 0 0 -9.1534 -5.3017 -0.1609 H 0 0 0 0 0 0 -9.2172 -5.0711 1.6046 H 0 0 0 0 0 0 -8.0917 -3.3180 0.5268 H 0 0 0 0 0 0 -11.3978 0.3443 -0.1313 H 0 0 0 0 0 0 -13.4317 -0.4037 0.7707 H 0 0 0 0 0 0 -13.3434 -0.6627 -0.9896 H 0 0 0 0 0 0 -14.4580 -1.6037 -0.0056 H 0 0 0 0 0 0 -3.5800 2.1419 1.9008 H 0 0 0 0 0 0 -1.8749 3.3847 3.0000 H 0 0 0 0 0 0 0.0944 4.8788 3.0127 H 0 0 0 0 0 0 1.0724 5.6769 0.8654 H 0 0 0 0 0 0 0.0591 4.9649 -1.2949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 M END > ZINC02319490 > 30.3283 > 0.000101859 > 1 > ZINC02319490-1013 $$$$ ZINC02331091 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.7356 1.6407 0.7341 C 0 0 0 0 0 0 -0.0224 0.9215 -0.2088 C 0 0 0 0 0 0 -0.8300 1.6110 -1.1328 C 0 0 0 0 0 0 -0.8814 3.0180 -1.1180 C 0 0 0 0 0 0 -0.1165 3.7492 -0.1772 C 0 0 0 0 0 0 0.6863 3.0483 0.7477 C 0 0 0 0 0 0 -0.1311 5.2054 -0.1551 C 0 0 0 0 0 0 0.2105 6.1407 -1.0855 C 0 0 0 0 0 0 0.0102 7.3727 -0.4707 C 0 0 0 0 0 0 -0.4533 7.2820 0.7687 N 0 0 0 0 0 0 -0.5324 5.9356 0.9521 N 0 0 0 0 0 0 -0.8613 5.5353 1.8224 H 0 0 0 0 0 0 0.4147 8.4276 -1.4418 C 0 0 0 0 0 0 0.3757 9.6429 -1.2500 O 0 0 0 0 0 0 0.8283 7.7792 -2.5597 N 0 0 0 0 0 0 0.7625 6.2996 -2.4629 C 0 0 1 0 0 0 0.0701 5.9264 -3.2186 H 0 0 0 0 0 0 2.1153 5.6029 -2.5764 C 0 0 0 0 0 0 3.2470 6.1043 -1.8921 C 0 0 0 0 0 0 4.4881 5.4459 -1.9902 C 0 0 0 0 0 0 4.6067 4.2801 -2.7704 C 0 0 0 0 0 0 3.4828 3.7741 -3.4512 C 0 0 0 0 0 0 2.2417 4.4311 -3.3552 C 0 0 0 0 0 0 1.1737 3.9325 -4.0206 F 0 0 0 0 0 0 1.2810 8.4293 -3.7895 C 0 0 0 0 0 0 0.1210 8.6393 -4.7767 C 0 0 0 0 0 0 0.5662 9.3393 -6.0660 C 0 0 0 0 0 0 -0.5457 9.4583 -6.9261 O 0 0 0 0 0 0 -1.6935 3.6550 -2.0120 O 0 0 0 0 0 0 1.3588 1.1133 1.4422 H 0 0 0 0 0 0 0.0135 -0.1583 -0.2256 H 0 0 0 0 0 0 -1.4154 1.0603 -1.8549 H 0 0 0 0 0 0 1.2823 3.5958 1.4635 H 0 0 0 0 0 0 3.1667 6.9913 -1.2805 H 0 0 0 0 0 0 5.3485 5.8333 -1.4627 H 0 0 0 0 0 0 5.5574 3.7722 -2.8454 H 0 0 0 0 0 0 3.5668 2.8790 -4.0497 H 0 0 0 0 0 0 1.7427 9.3882 -3.5463 H 0 0 0 0 0 0 2.0610 7.8250 -4.2537 H 0 0 0 0 0 0 -0.3275 7.6768 -5.0274 H 0 0 0 0 0 0 -0.6636 9.2308 -4.3011 H 0 0 0 0 0 0 0.9661 10.3309 -5.8475 H 0 0 0 0 0 0 1.3508 8.7690 -6.5657 H 0 0 0 0 0 0 -0.2852 9.9190 -7.7106 H 0 0 0 0 0 0 -1.7020 4.5926 -1.8894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 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 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02331091 > 16_R_15_18_8_17 > 58.5286 > 6.34588e-05 > 1 > 16_R_15_18_8_17 > 16_R_15_18_8_17 > ZINC02331091-1014 $$$$ ZINC02331091 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5745 1.7100 1.0542 C 0 0 0 0 0 0 0.0785 0.9572 -0.0259 C 0 0 0 0 0 0 -0.5293 1.6096 -1.1147 C 0 0 0 0 0 0 -0.6430 3.0135 -1.1317 C 0 0 0 0 0 0 -0.1266 3.7811 -0.0563 C 0 0 0 0 0 0 0.4718 3.1143 1.0354 C 0 0 0 0 0 0 -0.1533 5.2475 -0.0547 C 0 0 0 0 0 0 0.1968 6.1566 -1.0946 C 0 0 0 0 0 0 0.0453 7.3557 -0.5474 C 0 0 0 0 0 0 -0.3920 7.2560 0.7401 N 0 0 0 0 0 0 -0.5141 5.9323 1.0495 N 0 0 0 0 0 0 -0.5815 8.0144 1.3835 H 0 0 0 0 0 0 0.4253 8.4053 -1.4692 C 0 0 0 0 0 0 0.3940 9.6131 -1.2406 O 0 0 0 0 0 0 0.8129 7.7624 -2.5996 N 0 0 0 0 0 0 0.7232 6.2782 -2.4903 C 0 0 1 0 0 0 0.0024 5.9082 -3.2204 H 0 0 0 0 0 0 2.0672 5.5732 -2.6470 C 0 0 0 0 0 0 3.1221 5.8196 -1.7380 C 0 0 0 0 0 0 4.3581 5.1607 -1.8855 C 0 0 0 0 0 0 4.5503 4.2543 -2.9453 C 0 0 0 0 0 0 3.5066 4.0112 -3.8587 C 0 0 0 0 0 0 2.2705 4.6687 -3.7134 C 0 0 0 0 0 0 1.2873 4.4395 -4.6153 F 0 0 0 0 0 0 1.2536 8.4072 -3.8353 C 0 0 0 0 0 0 0.0742 8.6624 -4.7881 C 0 0 0 0 0 0 0.5086 9.3372 -6.0943 C 0 0 0 0 0 0 -0.6292 9.5288 -6.9061 O 0 0 0 0 0 0 -1.2823 3.5928 -2.1910 O 0 0 0 0 0 0 1.0374 1.2129 1.8946 H 0 0 0 0 0 0 0.1568 -0.1201 -0.0181 H 0 0 0 0 0 0 -0.9213 1.0300 -1.9378 H 0 0 0 0 0 0 0.8626 3.6920 1.8607 H 0 0 0 0 0 0 2.9843 6.5068 -0.9159 H 0 0 0 0 0 0 5.1575 5.3473 -1.1822 H 0 0 0 0 0 0 5.4965 3.7453 -3.0586 H 0 0 0 0 0 0 3.6493 3.3196 -4.6758 H 0 0 0 0 0 0 1.7524 9.3483 -3.5961 H 0 0 0 0 0 0 2.0002 7.7812 -4.3249 H 0 0 0 0 0 0 -0.4217 7.7186 -5.0205 H 0 0 0 0 0 0 -0.6695 9.2881 -4.2916 H 0 0 0 0 0 0 0.9788 10.3012 -5.8936 H 0 0 0 0 0 0 1.2341 8.7194 -6.6260 H 0 0 0 0 0 0 -0.3683 9.9440 -7.7155 H 0 0 0 0 0 0 -1.5809 4.4687 -2.0013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02331091 > 16_R_15_18_8_17 > 53.8976 > 9.53443e-05 > 1 > 16_R_15_18_8_17 > 16_R_15_18_8_17 > ZINC02331091-1015 $$$$ ZINC02331095 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.1946 2.5997 -0.0795 C 0 0 0 0 0 0 1.0791 3.9645 -0.4029 C 0 0 0 0 0 0 -0.1917 4.5280 -0.6228 C 0 0 0 0 0 0 -1.3479 3.7309 -0.5211 C 0 0 0 0 0 0 -1.2405 2.3549 -0.2041 C 0 0 0 0 0 0 0.0385 1.8012 0.0192 C 0 0 0 0 0 0 -2.4179 1.5003 -0.1191 C 0 0 0 0 0 0 -3.4182 1.2238 -1.0030 C 0 0 0 0 0 0 -4.2403 0.3003 -0.3645 C 0 0 0 0 0 0 -3.8491 -0.0004 0.8664 N 0 0 0 0 0 0 -2.7180 0.7441 1.0030 N 0 0 0 0 0 0 -2.1715 0.7294 1.8556 H 0 0 0 0 0 0 -5.3249 -0.0681 -1.3178 C 0 0 0 0 0 0 -6.2556 -0.8413 -1.0919 O 0 0 0 0 0 0 -5.0868 0.6296 -2.4569 N 0 0 0 0 0 0 -3.8887 1.5019 -2.3932 C 0 0 2 0 0 0 -4.2014 2.5410 -2.5021 H 0 0 0 0 0 0 -2.8163 1.1489 -3.4186 C 0 0 0 0 0 0 -2.2199 -0.1334 -3.4239 C 0 0 0 0 0 0 -1.2311 -0.4551 -4.3734 C 0 0 0 0 0 0 -0.8305 0.5027 -5.3241 C 0 0 0 0 0 0 -1.4221 1.7806 -5.3254 C 0 0 0 0 0 0 -2.4124 2.1035 -4.3785 C 0 0 0 0 0 0 -2.9814 3.3319 -4.4050 F 0 0 0 0 0 0 -5.9466 0.6235 -3.6412 C 0 0 0 0 0 0 -5.6788 -0.5906 -4.5489 C 0 0 0 0 0 0 -6.6000 -0.6212 -5.7739 C 0 0 0 0 0 0 -6.2655 -1.7358 -6.5720 O 0 0 0 0 0 0 -2.5669 4.3149 -0.7141 O 0 0 0 0 0 0 2.1698 2.1641 0.0860 H 0 0 0 0 0 0 1.9631 4.5808 -0.4827 H 0 0 0 0 0 0 -0.2822 5.5768 -0.8666 H 0 0 0 0 0 0 0.1360 0.7504 0.2506 H 0 0 0 0 0 0 -2.5195 -0.8762 -2.6983 H 0 0 0 0 0 0 -0.7812 -1.4380 -4.3728 H 0 0 0 0 0 0 -0.0728 0.2572 -6.0540 H 0 0 0 0 0 0 -1.1211 2.5176 -6.0550 H 0 0 0 0 0 0 -6.9906 0.6261 -3.3226 H 0 0 0 0 0 0 -5.7932 1.5468 -4.2013 H 0 0 0 0 0 0 -4.6414 -0.5793 -4.8846 H 0 0 0 0 0 0 -5.8085 -1.5131 -3.9802 H 0 0 0 0 0 0 -7.6448 -0.6933 -5.4673 H 0 0 0 0 0 0 -6.4904 0.2906 -6.3630 H 0 0 0 0 0 0 -6.8581 -1.7800 -7.3083 H 0 0 0 0 0 0 -3.2802 3.7222 -0.5295 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 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 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02331095 > 16_S_15_18_8_17 > 58.4581 > 7.30931e-05 > 1 > 16_S_15_18_8_17 > 16_S_15_18_8_17 > ZINC02331095-1016 $$$$ ZINC02331095 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.1173 2.6778 0.4711 C 0 0 0 0 0 0 1.0840 3.9072 -0.2097 C 0 0 0 0 0 0 -0.1055 4.3327 -0.8285 C 0 0 0 0 0 0 -1.2667 3.5336 -0.7729 C 0 0 0 0 0 0 -1.2418 2.2856 -0.0943 C 0 0 0 0 0 0 -0.0385 1.8762 0.5255 C 0 0 0 0 0 0 -2.4062 1.3847 -0.0305 C 0 0 0 0 0 0 -3.4255 1.1286 -0.9951 C 0 0 0 0 0 0 -4.1903 0.2017 -0.4342 C 0 0 0 0 0 0 -3.7275 -0.1353 0.8020 N 0 0 0 0 0 0 -2.6051 0.5984 1.0521 N 0 0 0 0 0 0 -4.1221 -0.8144 1.4396 H 0 0 0 0 0 0 -5.2763 -0.1837 -1.3096 C 0 0 0 0 0 0 -6.1532 -1.0077 -1.0537 O 0 0 0 0 0 0 -5.1106 0.5592 -2.4327 N 0 0 0 0 0 0 -3.9321 1.4694 -2.3607 C 0 0 2 0 0 0 -4.2830 2.5004 -2.4063 H 0 0 0 0 0 0 -2.8845 1.1987 -3.4369 C 0 0 0 0 0 0 -2.2423 -0.0588 -3.5134 C 0 0 0 0 0 0 -1.2790 -0.3085 -4.5096 C 0 0 0 0 0 0 -0.9499 0.6975 -5.4375 C 0 0 0 0 0 0 -1.5861 1.9517 -5.3676 C 0 0 0 0 0 0 -2.5503 2.2036 -4.3730 C 0 0 0 0 0 0 -3.1584 3.4139 -4.3337 F 0 0 0 0 0 0 -6.0060 0.5655 -3.5888 C 0 0 0 0 0 0 -5.7378 -0.6160 -4.5379 C 0 0 0 0 0 0 -6.6861 -0.6270 -5.7424 C 0 0 0 0 0 0 -6.3620 -1.7215 -6.5721 O 0 0 0 0 0 0 -2.4007 4.0057 -1.3711 O 0 0 0 0 0 0 2.0269 2.3463 0.9510 H 0 0 0 0 0 0 1.9688 4.5254 -0.2533 H 0 0 0 0 0 0 -0.1169 5.2836 -1.3400 H 0 0 0 0 0 0 -0.0034 0.9298 1.0458 H 0 0 0 0 0 0 -2.4848 -0.8369 -2.8043 H 0 0 0 0 0 0 -0.7923 -1.2723 -4.5605 H 0 0 0 0 0 0 -0.2110 0.5075 -6.2024 H 0 0 0 0 0 0 -1.3385 2.7253 -6.0789 H 0 0 0 0 0 0 -7.0388 0.5351 -3.2374 H 0 0 0 0 0 0 -5.8890 1.5080 -4.1252 H 0 0 0 0 0 0 -4.7084 -0.5760 -4.8956 H 0 0 0 0 0 0 -5.8383 -1.5567 -3.9938 H 0 0 0 0 0 0 -7.7232 -0.7137 -5.4148 H 0 0 0 0 0 0 -6.5959 0.2987 -6.3130 H 0 0 0 0 0 0 -6.9607 -1.7446 -7.3044 H 0 0 0 0 0 0 -2.2641 4.7922 -1.8764 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02331095 > 16_S_15_18_8_17 > 52.2505 > 9.32943e-05 > 1 > 16_S_15_18_8_17 > 16_S_15_18_8_17 > ZINC02331095-1017 $$$$ ZINC02334610 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.6441 -0.6429 -2.4825 C 0 0 0 0 0 0 -5.4992 -0.3001 -1.4188 C 0 0 0 0 0 0 -5.1384 0.7341 -0.5349 C 0 0 0 0 0 0 -3.9236 1.4250 -0.7073 C 0 0 0 0 0 0 -3.0585 1.0876 -1.7773 C 0 0 0 0 0 0 -3.4315 0.0513 -2.6592 C 0 0 0 0 0 0 -1.8031 1.7901 -2.0049 C 0 0 0 0 0 0 -0.6091 1.8014 -1.3467 C 0 0 0 0 0 0 0.2119 2.6580 -2.0734 C 0 0 0 0 0 0 -0.3816 3.2023 -3.1273 N 0 0 0 0 0 0 -1.6247 2.6518 -3.0752 N 0 0 0 0 0 0 -2.3358 2.8766 -3.7601 H 0 0 0 0 0 0 1.5381 2.6935 -1.3950 C 0 0 0 0 0 0 2.5036 3.3777 -1.7366 O 0 0 0 0 0 0 1.4487 1.8611 -0.3293 N 0 0 0 0 0 0 0.1151 1.2251 -0.1789 C 0 0 1 0 0 0 0.2124 0.1432 -0.2789 H 0 0 0 0 0 0 -0.6029 1.5846 1.1150 C 0 0 0 0 0 0 -0.5841 2.9043 1.6208 C 0 0 0 0 0 0 -1.2758 3.2167 2.8069 C 0 0 0 0 0 0 -1.9897 2.2158 3.4932 C 0 0 0 0 0 0 -2.0115 0.8997 2.9916 C 0 0 0 0 0 0 -1.3216 0.5872 1.8063 C 0 0 0 0 0 0 -2.6980 -0.0796 3.6444 O 0 0 0 0 0 0 2.5427 1.6306 0.6207 C 0 0 0 0 0 0 2.5855 0.1976 1.1761 C 0 0 0 0 0 0 2.7867 -0.7132 0.1149 O 0 0 0 0 0 0 -3.6143 2.4244 0.1694 O 0 0 0 0 0 0 -4.9179 -1.4372 -3.1623 H 0 0 0 0 0 0 -6.4311 -0.8285 -1.2784 H 0 0 0 0 0 0 -5.7938 0.9983 0.2824 H 0 0 0 0 0 0 -2.7776 -0.2159 -3.4770 H 0 0 0 0 0 0 -0.0478 3.6854 1.0999 H 0 0 0 0 0 0 -1.2632 4.2273 3.1892 H 0 0 0 0 0 0 -2.5180 2.4703 4.4002 H 0 0 0 0 0 0 -1.3560 -0.4235 1.4253 H 0 0 0 0 0 0 -3.2112 0.2391 4.3705 H 0 0 0 0 0 0 3.5002 1.8579 0.1477 H 0 0 0 0 0 0 2.4335 2.3396 1.4419 H 0 0 0 0 0 0 3.4141 0.1051 1.8799 H 0 0 0 0 0 0 1.6792 -0.0550 1.7281 H 0 0 0 0 0 0 2.9541 -1.5743 0.4716 H 0 0 0 0 0 0 -2.6913 2.6407 0.1709 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 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 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02334610 > 16_S_15_8_18_17 > 41.9906 > 6.77254e-05 > 1 > 16_S_15_8_18_17 > 16_S_15_8_18_17 > ZINC02334610-1018 $$$$ ZINC02334610 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -4.6847 -0.6085 -2.5446 C 0 0 0 0 0 0 -5.4989 -0.3560 -1.4254 C 0 0 0 0 0 0 -5.1245 0.6311 -0.4946 C 0 0 0 0 0 0 -3.9358 1.3660 -0.6717 C 0 0 0 0 0 0 -3.1048 1.1085 -1.7920 C 0 0 0 0 0 0 -3.4955 0.1239 -2.7248 C 0 0 0 0 0 0 -1.8498 1.8232 -2.0326 C 0 0 0 0 0 0 -0.6363 1.8158 -1.2847 C 0 0 0 0 0 0 0.1862 2.5779 -1.9941 C 0 0 0 0 0 0 -0.4339 3.0734 -3.1023 N 0 0 0 0 0 0 -1.7105 2.5937 -3.1287 N 0 0 0 0 0 0 -0.0319 3.6719 -3.8130 H 0 0 0 0 0 0 1.5025 2.6368 -1.3949 C 0 0 0 0 0 0 2.4550 3.2909 -1.8168 O 0 0 0 0 0 0 1.4315 1.8473 -0.2956 N 0 0 0 0 0 0 0.0773 1.2488 -0.1015 C 0 0 1 0 0 0 0.1443 0.1623 -0.1740 H 0 0 0 0 0 0 -0.6001 1.6570 1.2006 C 0 0 0 0 0 0 -0.4557 2.9615 1.7263 C 0 0 0 0 0 0 -1.0862 3.3113 2.9356 C 0 0 0 0 0 0 -1.8686 2.3640 3.6222 C 0 0 0 0 0 0 -2.0294 1.0695 3.0959 C 0 0 0 0 0 0 -1.3956 0.7160 1.8886 C 0 0 0 0 0 0 -2.8019 0.1647 3.7602 O 0 0 0 0 0 0 2.5462 1.6141 0.6276 C 0 0 0 0 0 0 2.5813 0.1852 1.1922 C 0 0 0 0 0 0 2.7317 -0.7348 0.1303 O 0 0 0 0 0 0 -3.6367 2.3241 0.2540 O 0 0 0 0 0 0 -4.9734 -1.3579 -3.2675 H 0 0 0 0 0 0 -6.4152 -0.9103 -1.2844 H 0 0 0 0 0 0 -5.7563 0.8339 0.3580 H 0 0 0 0 0 0 -2.8736 -0.0636 -3.5883 H 0 0 0 0 0 0 0.1370 3.7026 1.2093 H 0 0 0 0 0 0 -0.9751 4.3078 3.3379 H 0 0 0 0 0 0 -2.3572 2.6334 4.5475 H 0 0 0 0 0 0 -1.5224 -0.2761 1.4808 H 0 0 0 0 0 0 -3.0424 -0.5820 3.2344 H 0 0 0 0 0 0 3.4934 1.8247 0.1268 H 0 0 0 0 0 0 2.4686 2.3307 1.4456 H 0 0 0 0 0 0 3.4293 0.0822 1.8710 H 0 0 0 0 0 0 1.6870 -0.0460 1.7728 H 0 0 0 0 0 0 2.9147 -1.5932 0.4862 H 0 0 0 0 0 0 -2.7979 2.7414 0.1238 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC02334610 > 16_S_15_8_18_17 > 38.21 > 5.78127e-05 > 1 > 16_S_15_8_18_17 > 16_S_15_8_18_17 > ZINC02334610-1019 $$$$ ZINC02342306 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.3480 1.8320 0.0131 C 0 0 0 0 0 0 0.2133 1.0195 -0.1673 C 0 0 0 0 0 0 -1.0623 1.6073 -0.2573 C 0 0 0 0 0 0 -1.2090 3.0046 -0.1640 C 0 0 0 0 0 0 -0.0720 3.8298 0.0169 C 0 0 0 0 0 0 1.2026 3.2300 0.1022 C 0 0 0 0 0 0 -0.1764 5.2801 0.1031 C 0 0 0 0 0 0 -0.6678 6.1246 1.0548 C 0 0 0 0 0 0 -0.4485 7.4091 0.5642 C 0 0 0 0 0 0 0.1284 7.4350 -0.6290 N 0 0 0 0 0 0 0.2906 6.1122 -0.9015 N 0 0 0 0 0 0 0.7091 5.7946 -1.7676 H 0 0 0 0 0 0 -0.9350 8.3728 1.5908 C 0 0 0 0 0 0 -0.8751 9.6000 1.5185 O 0 0 0 0 0 0 -1.4114 7.6281 2.6199 N 0 0 0 0 0 0 -1.3093 6.1640 2.4005 C 0 0 1 0 0 0 -0.6608 5.7316 3.1639 H 0 0 0 0 0 0 -2.6503 5.4412 2.3656 C 0 0 0 0 0 0 -3.7486 5.9740 1.6516 C 0 0 0 0 0 0 -4.9756 5.2828 1.6170 C 0 0 0 0 0 0 -5.1118 4.0527 2.2865 C 0 0 0 0 0 0 -4.0197 3.5129 2.9904 C 0 0 0 0 0 0 -2.7922 4.2034 3.0292 C 0 0 0 0 0 0 -6.2910 3.3898 2.2542 F 0 0 0 0 0 0 -1.8660 8.1685 3.9028 C 0 0 0 0 0 0 -3.3007 8.7224 3.8353 C 0 0 0 0 0 0 -3.7484 9.3573 5.1570 C 0 0 0 0 0 0 -5.0837 9.7929 5.0246 O 0 0 0 0 0 0 -2.4628 3.5335 -0.2647 O 0 0 0 0 0 0 2.3289 1.3833 0.0815 H 0 0 0 0 0 0 0.3185 -0.0536 -0.2390 H 0 0 0 0 0 0 -1.9343 0.9851 -0.3993 H 0 0 0 0 0 0 2.0772 3.8492 0.2408 H 0 0 0 0 0 0 -3.6610 6.9163 1.1293 H 0 0 0 0 0 0 -5.8167 5.6919 1.0768 H 0 0 0 0 0 0 -4.1282 2.5646 3.4954 H 0 0 0 0 0 0 -1.9601 3.7708 3.5655 H 0 0 0 0 0 0 -1.8059 7.3906 4.6647 H 0 0 0 0 0 0 -1.1794 8.9580 4.2140 H 0 0 0 0 0 0 -3.3751 9.4658 3.0396 H 0 0 0 0 0 0 -3.9937 7.9219 3.5763 H 0 0 0 0 0 0 -3.6828 8.6378 5.9746 H 0 0 0 0 0 0 -3.1117 10.2063 5.4111 H 0 0 0 0 0 0 -5.3525 10.2237 5.8231 H 0 0 0 0 0 0 -2.5108 4.4405 0.0053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 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 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02342306 > 16_S_15_8_18_17 > 55.5029 > 6.58279e-05 > 1 > 16_S_15_8_18_17 > 16_S_15_8_18_17 > ZINC02342306-1020 $$$$ ZINC02342306 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.4633 1.8841 -0.2266 C 0 0 0 0 0 0 0.3549 1.0183 -0.2083 C 0 0 0 0 0 0 -0.9461 1.5480 -0.1242 C 0 0 0 0 0 0 -1.1485 2.9403 -0.0518 C 0 0 0 0 0 0 -0.0349 3.8196 -0.0589 C 0 0 0 0 0 0 1.2650 3.2763 -0.1544 C 0 0 0 0 0 0 -0.1621 5.2774 0.0260 C 0 0 0 0 0 0 -0.7161 6.0948 1.0560 C 0 0 0 0 0 0 -0.4819 7.3359 0.6451 C 0 0 0 0 0 0 0.1471 7.3457 -0.5637 N 0 0 0 0 0 0 0.3508 6.0538 -0.9486 N 0 0 0 0 0 0 0.4495 8.1549 -1.0919 H 0 0 0 0 0 0 -0.9097 8.3092 1.6271 C 0 0 0 0 0 0 -0.7905 9.5293 1.5337 O 0 0 0 0 0 0 -1.4113 7.5803 2.6553 N 0 0 0 0 0 0 -1.3569 6.1107 2.4072 C 0 0 1 0 0 0 -0.7186 5.6398 3.1564 H 0 0 0 0 0 0 -2.7285 5.4485 2.3765 C 0 0 0 0 0 0 -3.7881 6.0008 1.6201 C 0 0 0 0 0 0 -5.0486 5.3721 1.5999 C 0 0 0 0 0 0 -5.2579 4.1867 2.3285 C 0 0 0 0 0 0 -4.2055 3.6290 3.0774 C 0 0 0 0 0 0 -2.9444 4.2567 3.1016 C 0 0 0 0 0 0 -6.4701 3.5856 2.3110 F 0 0 0 0 0 0 -1.8626 8.1219 3.9376 C 0 0 0 0 0 0 -3.2659 8.7484 3.8493 C 0 0 0 0 0 0 -3.7251 9.3544 5.1805 C 0 0 0 0 0 0 -5.0227 9.8827 5.0155 O 0 0 0 0 0 0 -2.4363 3.3900 0.0037 O 0 0 0 0 0 0 2.4638 1.4828 -0.3013 H 0 0 0 0 0 0 0.4993 -0.0505 -0.2679 H 0 0 0 0 0 0 -1.7975 0.8830 -0.1224 H 0 0 0 0 0 0 2.1165 3.9411 -0.1768 H 0 0 0 0 0 0 -3.6452 6.9107 1.0550 H 0 0 0 0 0 0 -5.8603 5.7952 1.0265 H 0 0 0 0 0 0 -4.3697 2.7143 3.6275 H 0 0 0 0 0 0 -2.1439 3.8094 3.6728 H 0 0 0 0 0 0 -1.8585 7.3276 4.6849 H 0 0 0 0 0 0 -1.1432 8.8696 4.2761 H 0 0 0 0 0 0 -3.2781 9.5240 3.0815 H 0 0 0 0 0 0 -3.9884 7.9940 3.5372 H 0 0 0 0 0 0 -3.7398 8.5972 5.9660 H 0 0 0 0 0 0 -3.0468 10.1480 5.4979 H 0 0 0 0 0 0 -5.3083 10.2710 5.8299 H 0 0 0 0 0 0 -2.5177 4.3243 0.1268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02342306 > 16_S_15_8_18_17 > 51.3846 > 8.06796e-05 > 1 > 16_S_15_8_18_17 > 16_S_15_8_18_17 > ZINC02342306-1021 $$$$ ZINC02342307 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.1834 -0.1148 -5.0683 C 0 0 0 0 0 0 0.3521 -1.3115 -4.5570 C 0 0 0 0 0 0 -0.2012 -1.8889 -3.3989 C 0 0 0 0 0 0 -1.2886 -1.2730 -2.7505 C 0 0 0 0 0 0 -1.8282 -0.0627 -3.2520 C 0 0 0 0 0 0 -1.2682 0.5042 -4.4172 C 0 0 0 0 0 0 -2.9279 0.6170 -2.5765 C 0 0 0 0 0 0 -3.1147 0.9912 -1.2789 C 0 0 0 0 0 0 -4.3396 1.6493 -1.2481 C 0 0 0 0 0 0 -4.9576 1.6800 -2.4211 N 0 0 0 0 0 0 -4.0698 1.0461 -3.2353 N 0 0 0 0 0 0 -4.2541 0.9159 -4.2225 H 0 0 0 0 0 0 -4.5583 2.1211 0.1486 C 0 0 0 0 0 0 -5.5585 2.7038 0.5671 O 0 0 0 0 0 0 -3.4635 1.7450 0.8577 N 0 0 0 0 0 0 -2.4536 1.0090 0.0567 C 0 0 2 0 0 0 -2.3439 0.0033 0.4651 H 0 0 0 0 0 0 -1.0907 1.6826 -0.0512 C 0 0 0 0 0 0 0.0752 0.8865 -0.0627 C 0 0 0 0 0 0 1.3439 1.4849 -0.1915 C 0 0 0 0 0 0 1.4557 2.8820 -0.3149 C 0 0 0 0 0 0 0.2976 3.6810 -0.3156 C 0 0 0 0 0 0 -0.9724 3.0843 -0.1910 C 0 0 0 0 0 0 2.6752 3.4553 -0.4393 F 0 0 0 0 0 0 -3.3208 1.8790 2.3091 C 0 0 0 0 0 0 -2.9441 3.3086 2.7386 C 0 0 0 0 0 0 -2.8708 3.4638 4.2621 C 0 0 0 0 0 0 -2.4750 4.7830 4.5684 O 0 0 0 0 0 0 -1.8194 -1.8736 -1.6447 O 0 0 0 0 0 0 0.2435 0.3331 -5.9546 H 0 0 0 0 0 0 1.1866 -1.7878 -5.0515 H 0 0 0 0 0 0 0.2059 -2.8110 -3.0096 H 0 0 0 0 0 0 -1.6582 1.4345 -4.8040 H 0 0 0 0 0 0 0.0024 -0.1893 0.0155 H 0 0 0 0 0 0 2.2350 0.8748 -0.2013 H 0 0 0 0 0 0 0.3874 4.7525 -0.4169 H 0 0 0 0 0 0 -1.8523 3.7111 -0.2077 H 0 0 0 0 0 0 -4.2604 1.5871 2.7816 H 0 0 0 0 0 0 -2.5661 1.1767 2.6648 H 0 0 0 0 0 0 -1.9795 3.5808 2.3105 H 0 0 0 0 0 0 -3.6708 4.0200 2.3423 H 0 0 0 0 0 0 -3.8416 3.2600 4.7167 H 0 0 0 0 0 0 -2.1516 2.7630 4.6889 H 0 0 0 0 0 0 -2.4664 4.8962 5.5078 H 0 0 0 0 0 0 -2.6527 -1.4916 -1.4098 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 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 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02342307 > 16_R_15_8_18_17 > 55.3793 > 4.6044e-05 > 1 > 16_R_15_8_18_17 > 16_R_15_8_18_17 > ZINC02342307-1022 $$$$ ZINC02342307 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.2634 -0.1693 -5.1403 C 0 0 0 0 0 0 0.3401 -1.3045 -4.5685 C 0 0 0 0 0 0 -0.1644 -1.8375 -3.3675 C 0 0 0 0 0 0 -1.2702 -1.2394 -2.7322 C 0 0 0 0 0 0 -1.8700 -0.0813 -3.2907 C 0 0 0 0 0 0 -1.3621 0.4374 -4.5016 C 0 0 0 0 0 0 -2.9701 0.6264 -2.6278 C 0 0 0 0 0 0 -3.0979 1.0038 -1.2606 C 0 0 0 0 0 0 -4.2533 1.6511 -1.2034 C 0 0 0 0 0 0 -4.8596 1.6791 -2.4249 N 0 0 0 0 0 0 -4.0523 1.0364 -3.3194 N 0 0 0 0 0 0 -5.7444 2.1115 -2.6599 H 0 0 0 0 0 0 -4.5163 2.1340 0.1361 C 0 0 0 0 0 0 -5.5287 2.7276 0.5027 O 0 0 0 0 0 0 -3.4396 1.7535 0.8713 N 0 0 0 0 0 0 -2.4252 1.0069 0.0708 C 0 0 2 0 0 0 -2.3206 -0.0013 0.4741 H 0 0 0 0 0 0 -1.0601 1.6770 -0.0348 C 0 0 0 0 0 0 0.1000 0.8743 -0.0853 C 0 0 0 0 0 0 1.3718 1.4673 -0.2089 C 0 0 0 0 0 0 1.4925 2.8667 -0.2880 C 0 0 0 0 0 0 0.3402 3.6732 -0.2506 C 0 0 0 0 0 0 -0.9328 3.0817 -0.1313 C 0 0 0 0 0 0 2.7148 3.4359 -0.4049 F 0 0 0 0 0 0 -3.3150 1.8869 2.3236 C 0 0 0 0 0 0 -2.9924 3.3269 2.7622 C 0 0 0 0 0 0 -2.9139 3.4736 4.2862 C 0 0 0 0 0 0 -2.5908 4.8109 4.5985 O 0 0 0 0 0 0 -1.7518 -1.8201 -1.5925 O 0 0 0 0 0 0 0.1185 0.2409 -6.0641 H 0 0 0 0 0 0 1.1852 -1.7711 -5.0532 H 0 0 0 0 0 0 0.2919 -2.7172 -2.9377 H 0 0 0 0 0 0 -1.8163 1.3175 -4.9340 H 0 0 0 0 0 0 0.0201 -0.2031 -0.0430 H 0 0 0 0 0 0 2.2576 0.8510 -0.2500 H 0 0 0 0 0 0 0.4374 4.7466 -0.3196 H 0 0 0 0 0 0 -1.8070 3.7160 -0.1202 H 0 0 0 0 0 0 -4.2479 1.5595 2.7857 H 0 0 0 0 0 0 -2.5382 1.2102 2.6814 H 0 0 0 0 0 0 -2.0426 3.6413 2.3299 H 0 0 0 0 0 0 -3.7497 4.0118 2.3767 H 0 0 0 0 0 0 -3.8669 3.2121 4.7489 H 0 0 0 0 0 0 -2.1520 2.8112 4.7000 H 0 0 0 0 0 0 -2.5536 4.9120 5.5387 H 0 0 0 0 0 0 -2.6676 -1.6241 -1.4624 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02342307 > 16_R_15_8_18_17 > 50.2709 > 0.00010942 > 1 > 16_R_15_8_18_17 > 16_R_15_8_18_17 > ZINC02342307-1023 $$$$ ZINC02344649 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.4391 4.1127 -1.9452 C 0 0 0 0 0 0 0.6329 3.5080 -0.8880 N 0 0 0 0 0 0 -0.0229 4.3021 -0.0020 C 0 0 0 0 0 0 0.0127 5.5332 -0.0318 O 0 0 0 0 0 0 -0.8070 3.5681 1.0504 C 0 0 0 0 0 0 -1.5058 4.2748 2.0544 C 0 0 0 0 0 0 -2.2203 3.5762 3.0462 C 0 0 0 0 0 0 -2.2339 2.1689 3.0412 C 0 0 0 0 0 0 -1.5399 1.4592 2.0418 C 0 0 0 0 0 0 -0.8300 2.1520 1.0331 C 0 0 0 0 0 0 -0.0873 1.4430 -0.0369 C 0 0 0 0 0 0 0.5962 2.1238 -0.9021 N 0 0 0 0 0 0 -0.0529 -0.0205 -0.1897 C 0 0 0 0 0 0 1.1840 -0.6924 -0.1258 C 0 0 0 0 0 0 1.2128 -2.0938 -0.2745 C 0 0 0 0 0 0 0.0127 -2.8195 -0.4800 C 0 0 0 0 0 0 -1.2142 -2.1208 -0.5629 C 0 0 0 0 0 0 -1.2546 -0.7198 -0.4171 C 0 0 0 0 0 0 0.0291 -4.3119 -0.6567 C 0 0 0 0 0 0 -0.8279 -4.8850 -1.3263 O 0 0 0 0 0 0 0.9872 -4.9623 0.0075 N 0 0 0 0 0 0 1.1932 -6.4005 0.0122 C 0 0 0 0 0 0 2.6968 -6.6858 0.1119 C 0 0 0 0 0 0 3.2576 -5.8966 1.1490 O 0 0 0 0 0 0 2.2240 4.7377 -1.5169 H 0 0 0 0 0 0 1.9173 3.3630 -2.5770 H 0 0 0 0 0 0 0.8183 4.7415 -2.5851 H 0 0 0 0 0 0 -1.4891 5.3560 2.0645 H 0 0 0 0 0 0 -2.7521 4.1212 3.8131 H 0 0 0 0 0 0 -2.7759 1.6323 3.8066 H 0 0 0 0 0 0 -1.5574 0.3794 2.0639 H 0 0 0 0 0 0 2.1010 -0.1414 0.0297 H 0 0 0 0 0 0 2.1653 -2.6025 -0.2396 H 0 0 0 0 0 0 -2.1302 -2.6666 -0.7436 H 0 0 0 0 0 0 -2.1967 -0.1943 -0.4858 H 0 0 0 0 0 0 1.6415 -4.4411 0.5736 H 0 0 0 0 0 0 0.6676 -6.8210 0.8704 H 0 0 0 0 0 0 0.7771 -6.8713 -0.8809 H 0 0 0 0 0 0 2.8708 -7.7448 0.3094 H 0 0 0 0 0 0 3.1932 -6.4462 -0.8301 H 0 0 0 0 0 0 4.1679 -6.1347 1.2556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 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 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02344649 > 26.0683 > 4.86467e-05 > 1 > ZINC02344649-1024 $$$$ ZINC02350476 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.2964 -3.8398 -2.6571 C 0 0 0 0 0 0 6.1786 -3.2168 -1.2614 C 0 0 0 0 0 0 5.3099 -1.9495 -1.2550 C 0 0 0 0 0 0 5.1857 -1.3184 0.1399 C 0 0 0 0 0 0 4.3392 -0.0904 0.1229 C 0 0 0 0 0 0 4.8544 1.1571 -0.1333 N 0 0 0 0 0 0 3.7268 1.8459 -0.0878 C 0 0 0 0 0 0 3.5610 3.2297 -0.2699 N 0 0 0 0 0 0 4.3778 3.7883 -0.4539 H 0 0 0 0 0 0 2.3557 3.8352 -0.2097 C 0 0 0 0 0 0 2.2613 5.0468 -0.3765 O 0 0 0 0 0 0 1.2086 2.9472 0.0628 C 0 0 0 0 0 0 1.3322 1.5996 0.2447 C 0 0 0 0 0 0 2.6452 1.1263 0.1514 N 0 0 0 0 0 0 3.0115 -0.1665 0.2855 N 0 0 0 0 0 0 0.3159 0.6705 0.5076 N 0 0 0 0 0 0 -1.0077 0.8558 0.6369 C 0 0 0 0 0 0 -1.5682 1.9451 0.5171 O 0 0 0 0 0 0 -1.8286 -0.3893 0.8582 C 0 0 0 0 0 0 -3.1911 -0.3890 0.4764 C 0 0 0 0 0 0 -4.0006 -1.5232 0.6818 C 0 0 0 0 0 0 -3.4571 -2.6743 1.2803 C 0 0 0 0 0 0 -2.1061 -2.6859 1.6740 C 0 0 0 0 0 0 -1.2941 -1.5530 1.4701 C 0 0 0 0 0 0 0.0019 -1.6090 1.8638 F 0 0 0 0 0 0 5.3188 -4.1256 -3.0468 H 0 0 0 0 0 0 6.7484 -3.1434 -3.3642 H 0 0 0 0 0 0 6.9175 -4.7357 -2.6324 H 0 0 0 0 0 0 7.1764 -2.9801 -0.8889 H 0 0 0 0 0 0 5.7598 -3.9532 -0.5739 H 0 0 0 0 0 0 4.3129 -2.1864 -1.6295 H 0 0 0 0 0 0 5.7296 -1.2135 -1.9426 H 0 0 0 0 0 0 6.1724 -1.0583 0.5245 H 0 0 0 0 0 0 4.7566 -2.0345 0.8417 H 0 0 0 0 0 0 0.2443 3.4279 0.1131 H 0 0 0 0 0 0 0.6528 -0.2750 0.6478 H 0 0 0 0 0 0 -3.6221 0.4926 0.0216 H 0 0 0 0 0 0 -5.0394 -1.5067 0.3828 H 0 0 0 0 0 0 -4.0757 -3.5455 1.4409 H 0 0 0 0 0 0 -1.6861 -3.5664 2.1376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 14 1 0 0 0 7 8 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 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC02350476 > -18.1887 > 8.60521e-05 > 1 > ZINC02350476-1025 $$$$ ZINC02351195 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.0417 -1.1814 1.4462 C 0 0 0 0 0 0 6.0791 -1.1010 2.6317 C 0 0 0 0 0 0 4.7546 -1.0699 2.1220 O 0 0 0 0 0 0 3.7230 -0.7929 2.9932 C 0 0 0 0 0 0 3.8607 -0.8399 4.4028 C 0 0 0 0 0 0 2.7751 -0.5216 5.2399 C 0 0 0 0 0 0 1.5410 -0.1476 4.6807 C 0 0 0 0 0 0 1.3914 -0.1026 3.2833 C 0 0 0 0 0 0 2.4710 -0.4380 2.4344 C 0 0 0 0 0 0 2.2951 -0.3755 0.9149 C 0 0 1 0 0 0 3.0448 -1.0150 0.4475 H 0 0 0 0 0 0 0.9515 -0.9032 0.4138 C 0 0 0 0 0 0 0.0892 -0.1127 -0.2810 C 0 0 0 0 0 0 -1.1922 -0.6223 -0.7364 C 0 0 0 0 0 0 -1.5270 -1.8981 -0.4815 C 0 0 0 0 0 0 -0.6076 -2.6931 0.2183 N 0 0 0 0 0 0 0.6202 -2.3213 0.6526 C 0 0 0 0 0 0 1.3682 -3.1484 1.1806 O 0 0 0 0 0 0 -0.8958 -4.0631 0.4099 O 0 0 0 0 0 0 -2.8454 -2.5353 -0.8909 C 0 0 0 0 0 0 0.3867 1.1945 -0.5878 O 0 0 0 0 0 0 1.6235 1.7177 -0.3029 C 0 0 0 0 0 0 2.5531 1.0271 0.3932 C 0 0 0 0 0 0 3.8487 1.5755 0.6520 C 0 0 0 0 0 0 4.8842 2.0714 0.8160 N 0 0 0 0 0 0 1.7728 2.9949 -0.8091 N 0 0 0 0 0 0 8.0772 -1.2108 1.7847 H 0 0 0 0 0 0 6.8551 -2.0757 0.8515 H 0 0 0 0 0 0 6.9262 -0.3141 0.7953 H 0 0 0 0 0 0 6.2895 -0.2008 3.2119 H 0 0 0 0 0 0 6.2159 -1.9683 3.2789 H 0 0 0 0 0 0 4.7932 -1.1199 4.8676 H 0 0 0 0 0 0 2.8925 -0.5606 6.3130 H 0 0 0 0 0 0 0.7097 0.1043 5.3233 H 0 0 0 0 0 0 0.4395 0.1940 2.8678 H 0 0 0 0 0 0 -1.8717 0.0271 -1.2694 H 0 0 0 0 0 0 -0.0864 -4.3607 0.8160 H 0 0 0 0 0 0 -2.7224 -3.0865 -1.8234 H 0 0 0 0 0 0 -3.2175 -3.2231 -0.1308 H 0 0 0 0 0 0 -3.6108 -1.7740 -1.0422 H 0 0 0 0 0 0 1.0204 3.4541 -1.3036 H 0 0 0 0 0 0 2.6101 3.5485 -0.6757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02351195 > 10_R_12_23_9_11 > 49.2641 > 0.000109338 > 1 > 10_R_12_23_9_11 > 10_R_12_23_9_11 > ZINC02351195-1026 $$$$ ZINC02351196 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4950 4.3120 -1.2063 C 0 0 0 0 0 0 3.5263 3.2024 -0.7954 C 0 0 0 0 0 0 2.4024 3.8071 -0.1739 O 0 0 0 0 0 0 1.3023 3.0224 0.0978 C 0 0 0 0 0 0 1.3329 1.6057 0.0798 C 0 0 0 0 0 0 0.1684 0.8603 0.3420 C 0 0 0 0 0 0 -1.0415 1.5194 0.6201 C 0 0 0 0 0 0 -1.0825 2.9247 0.6458 C 0 0 0 0 0 0 0.0862 3.6817 0.4014 C 0 0 0 0 0 0 0.0234 5.2111 0.4241 C 0 0 2 0 0 0 1.0248 5.6015 0.6091 H 0 0 0 0 0 0 -0.8435 5.7898 1.5414 C 0 0 0 0 0 0 -1.9245 6.5713 1.2732 C 0 0 0 0 0 0 -2.7500 7.1005 2.3445 C 0 0 0 0 0 0 -2.4343 6.8276 3.6215 C 0 0 0 0 0 0 -1.3020 6.0368 3.8655 N 0 0 0 0 0 0 -0.4538 5.5279 2.9405 C 0 0 0 0 0 0 0.5593 4.9198 3.2958 O 0 0 0 0 0 0 -0.8947 5.8205 5.2013 O 0 0 0 0 0 0 -3.2329 7.3093 4.8223 C 0 0 0 0 0 0 -2.2838 6.8996 -0.0131 O 0 0 0 0 0 0 -1.4902 6.5441 -1.0753 C 0 0 0 0 0 0 -0.3998 5.7598 -0.9272 C 0 0 0 0 0 0 0.4345 5.4268 -2.0403 C 0 0 0 0 0 0 1.0764 5.2054 -2.9805 N 0 0 0 0 0 0 -1.9473 7.0808 -2.2638 N 0 0 0 0 0 0 5.3810 3.8989 -1.6880 H 0 0 0 0 0 0 4.0208 4.9984 -1.9086 H 0 0 0 0 0 0 4.8193 4.8882 -0.3397 H 0 0 0 0 0 0 4.0194 2.5182 -0.1036 H 0 0 0 0 0 0 3.2209 2.6392 -1.6789 H 0 0 0 0 0 0 2.2425 1.0658 -0.1324 H 0 0 0 0 0 0 0.2042 -0.2191 0.3248 H 0 0 0 0 0 0 -1.9375 0.9472 0.8138 H 0 0 0 0 0 0 -2.0210 3.4175 0.8534 H 0 0 0 0 0 0 -3.6160 7.7027 2.1102 H 0 0 0 0 0 0 -0.0786 5.3473 5.0646 H 0 0 0 0 0 0 -3.2785 6.5553 5.6088 H 0 0 0 0 0 0 -2.7816 8.2114 5.2359 H 0 0 0 0 0 0 -4.2587 7.5410 4.5352 H 0 0 0 0 0 0 -1.5032 6.9061 -3.1569 H 0 0 0 0 0 0 -2.7863 7.6435 -2.2964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 3 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02351196 > 10_S_12_23_9_11 > 49.2641 > 7.34027e-05 > 1 > 10_S_12_23_9_11 > 10_S_12_23_9_11 > ZINC02351196-1027 $$$$ ZINC02355945 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8163 3.5713 -0.5396 C 0 0 0 0 0 0 2.8728 3.7441 0.5073 O 0 0 0 0 0 0 1.6775 3.0646 0.4235 C 0 0 0 0 0 0 0.7619 3.2557 1.4767 C 0 0 0 0 0 0 -0.4848 2.6024 1.4786 C 0 0 0 0 0 0 -0.8352 1.7408 0.4158 C 0 0 0 0 0 0 0.0766 1.5452 -0.6456 C 0 0 0 0 0 0 1.3231 2.2005 -0.6422 C 0 0 0 0 0 0 -2.1005 1.0783 0.4174 N 0 0 0 0 0 0 -3.2162 1.8065 0.1417 C 0 0 0 0 0 0 -3.1461 2.9661 -0.2799 O 0 0 0 0 0 0 -4.6339 1.2076 0.3389 C 0 0 1 0 0 0 -5.1706 1.4325 -0.5839 H 0 0 0 0 0 0 -4.4935 -0.3305 0.3429 C 0 0 0 0 0 0 -5.4977 -1.0336 0.2339 O 0 0 0 0 0 0 -3.3058 -0.8993 0.5523 N 0 0 0 0 0 0 -2.1330 -0.2615 0.6575 C 0 0 0 0 0 0 -1.1330 -0.9212 0.9344 O 0 0 0 0 0 0 -5.4757 1.8547 1.4627 C 0 0 0 0 0 0 -5.8016 3.1624 1.4259 C 0 0 0 0 0 0 -5.9406 1.0117 2.4769 N 0 0 0 0 0 0 -6.0983 1.2649 3.7961 C 0 0 0 0 0 0 -5.4569 2.3442 4.4471 C 0 0 0 0 0 0 -5.6308 2.5470 5.8297 C 0 0 0 0 0 0 -6.4389 1.6708 6.5781 C 0 0 0 0 0 0 -7.0717 0.5851 5.9434 C 0 0 0 0 0 0 -6.8949 0.3824 4.5585 C 0 0 0 0 0 0 -7.8368 -0.2529 6.6588 N 0 0 0 0 0 0 3.4145 3.9049 -1.4974 H 0 0 0 0 0 0 4.7020 4.1701 -0.3278 H 0 0 0 0 0 0 4.1339 2.5310 -0.6223 H 0 0 0 0 0 0 1.0217 3.9139 2.2926 H 0 0 0 0 0 0 -1.1690 2.7696 2.2975 H 0 0 0 0 0 0 -0.1733 0.8894 -1.4665 H 0 0 0 0 0 0 1.9906 2.0219 -1.4706 H 0 0 0 0 0 0 -3.2846 -1.9012 0.6532 H 0 0 0 0 0 0 -6.4219 3.6181 2.1844 H 0 0 0 0 0 0 -5.4588 3.8071 0.6278 H 0 0 0 0 0 0 -6.1065 0.0441 2.2181 H 0 0 0 0 0 0 -4.8147 3.0184 3.9005 H 0 0 0 0 0 0 -5.1378 3.3741 6.3186 H 0 0 0 0 0 0 -6.5607 1.8381 7.6386 H 0 0 0 0 0 0 -7.3805 -0.4520 4.0746 H 0 0 0 0 0 0 -8.3942 -0.9670 6.2122 H 0 0 0 0 0 0 -8.0568 -0.0620 7.6259 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02355945 > 12_R_10_14_19_13 > 33.3182 > 0.000134901 > 1 > 12_R_10_14_19_13 > 12_R_10_14_19_13 > ZINC02355945-1028 $$$$ ZINC02358367 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.9067 13.5883 3.1843 C 0 0 0 0 0 0 3.2618 13.0284 1.7989 C 0 0 0 0 0 0 4.5950 13.5664 1.2586 C 0 0 0 0 0 0 3.2067 11.5327 1.7677 C 0 0 0 0 0 0 4.0257 10.7623 2.4945 N 0 0 0 0 0 0 3.7884 9.4088 2.3016 N 0 0 0 0 0 0 2.7942 9.1952 1.4320 C 0 0 0 0 0 0 2.0583 10.6458 0.7712 S 0 0 0 0 0 0 2.3428 7.9142 1.0515 N 0 0 0 0 0 0 2.7685 6.7045 1.4301 C 0 0 0 0 0 0 3.6810 6.4561 2.2175 O 0 0 0 0 0 0 1.9858 5.6107 0.7627 C 0 0 0 0 0 0 2.2870 4.2373 0.9998 C 0 0 0 0 0 0 1.3776 3.5599 0.2379 C 0 0 0 0 0 0 0.6206 4.5094 -0.4126 N 0 0 0 0 0 0 -0.1145 4.2998 -1.0804 H 0 0 0 0 0 0 0.9724 5.7711 -0.0891 N 0 0 0 0 0 0 1.1623 2.1304 0.0341 C 0 0 0 0 0 0 2.2787 1.2887 -0.1589 C 0 0 0 0 0 0 2.1108 -0.0893 -0.3969 C 0 0 0 0 0 0 0.8171 -0.6406 -0.4433 C 0 0 0 0 0 0 -0.3042 0.1853 -0.2398 C 0 0 0 0 0 0 -0.1368 1.5614 0.0089 C 0 0 0 0 0 0 -1.2486 2.3205 0.2453 O 0 0 0 0 0 0 3.6271 13.2621 3.9357 H 0 0 0 0 0 0 2.8982 14.6783 3.1816 H 0 0 0 0 0 0 1.9210 13.2486 3.5036 H 0 0 0 0 0 0 2.4872 13.3787 1.1157 H 0 0 0 0 0 0 4.7788 13.2114 0.2441 H 0 0 0 0 0 0 4.6035 14.6561 1.2365 H 0 0 0 0 0 0 5.4305 13.2387 1.8787 H 0 0 0 0 0 0 1.5808 7.8611 0.3914 H 0 0 0 0 0 0 3.0555 3.8304 1.6416 H 0 0 0 0 0 0 3.2743 1.7080 -0.1372 H 0 0 0 0 0 0 2.9745 -0.7212 -0.5485 H 0 0 0 0 0 0 0.6832 -1.6968 -0.6278 H 0 0 0 0 0 0 -1.2969 -0.2408 -0.2618 H 0 0 0 0 0 0 -1.0591 3.0829 0.7754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 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 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02358367 > -3.49166 > 4.68946e-05 > 1 > ZINC02358367-1029 $$$$ ZINC02358367 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.8689 13.7147 2.9294 C 0 0 0 0 0 0 3.3527 13.0146 1.6508 C 0 0 0 0 0 0 4.7767 13.4234 1.2459 C 0 0 0 0 0 0 3.1984 11.5277 1.7325 C 0 0 0 0 0 0 3.8660 10.7776 2.6184 N 0 0 0 0 0 0 3.5661 9.4281 2.5028 N 0 0 0 0 0 0 2.6884 9.1960 1.5210 C 0 0 0 0 0 0 2.1152 10.6251 0.6780 S 0 0 0 0 0 0 2.1805 7.9124 1.2195 N 0 0 0 0 0 0 2.7448 6.7213 1.4676 C 0 0 0 0 0 0 3.9093 6.5575 1.8223 O 0 0 0 0 0 0 1.9011 5.5540 1.1366 C 0 0 0 0 0 0 2.3683 4.3338 0.7483 C 0 0 0 0 0 0 1.1811 3.5636 0.5406 C 0 0 0 0 0 0 0.0829 4.2856 0.8038 N 0 0 0 0 0 0 -0.0917 6.2260 1.5096 H 0 0 0 0 0 0 0.5301 5.5006 1.1785 N 0 0 0 0 0 0 1.0769 2.1533 0.1025 C 0 0 0 0 0 0 2.2523 1.3654 0.0926 C 0 0 0 0 0 0 2.2273 0.0210 -0.3265 C 0 0 0 0 0 0 1.0188 -0.5605 -0.7476 C 0 0 0 0 0 0 -0.1609 0.2044 -0.7454 C 0 0 0 0 0 0 -0.1394 1.5482 -0.3243 C 0 0 0 0 0 0 -1.3156 2.2382 -0.3416 O 0 0 0 0 0 0 3.4667 13.4148 3.7912 H 0 0 0 0 0 0 2.9373 14.7988 2.8379 H 0 0 0 0 0 0 1.8299 13.4641 3.1453 H 0 0 0 0 0 0 2.6951 13.3485 0.8473 H 0 0 0 0 0 0 5.0599 12.9704 0.2953 H 0 0 0 0 0 0 4.8637 14.5046 1.1379 H 0 0 0 0 0 0 5.5045 13.1034 1.9929 H 0 0 0 0 0 0 1.3159 7.8936 0.7096 H 0 0 0 0 0 0 3.4034 4.0498 0.6292 H 0 0 0 0 0 0 3.1923 1.7866 0.4146 H 0 0 0 0 0 0 3.1362 -0.5636 -0.3242 H 0 0 0 0 0 0 0.9937 -1.5911 -1.0703 H 0 0 0 0 0 0 -1.0914 -0.2405 -1.0669 H 0 0 0 0 0 0 -1.1592 3.0979 0.0462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02358367 > -3.25254 > 9.4397e-05 > 1 > ZINC02358367-1030 $$$$ ZINC02358367 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.8689 13.7147 2.9294 C 0 0 0 0 0 0 3.3527 13.0146 1.6508 C 0 0 0 0 0 0 4.7767 13.4234 1.2459 C 0 0 0 0 0 0 3.1984 11.5277 1.7325 C 0 0 0 0 0 0 3.8660 10.7776 2.6184 N 0 0 0 0 0 0 3.5661 9.4281 2.5028 N 0 0 0 0 0 0 2.6884 9.1960 1.5210 C 0 0 0 0 0 0 2.1152 10.6251 0.6780 S 0 0 0 0 0 0 2.1805 7.9124 1.2195 N 0 0 0 0 0 0 2.7448 6.7213 1.4676 C 0 0 0 0 0 0 3.9093 6.5575 1.8223 O 0 0 0 0 0 0 1.9011 5.5540 1.1366 C 0 0 0 0 0 0 2.3683 4.3338 0.7483 C 0 0 0 0 0 0 1.1811 3.5636 0.5406 C 0 0 0 0 0 0 0.0829 4.2856 0.8038 N 0 0 0 0 0 0 -0.0917 6.2260 1.5096 H 0 0 0 0 0 0 0.5301 5.5006 1.1785 N 0 0 0 0 0 0 1.0769 2.1533 0.1025 C 0 0 0 0 0 0 2.2523 1.3654 0.0926 C 0 0 0 0 0 0 2.2273 0.0210 -0.3265 C 0 0 0 0 0 0 1.0188 -0.5605 -0.7476 C 0 0 0 0 0 0 -0.1609 0.2044 -0.7454 C 0 0 0 0 0 0 -0.1394 1.5482 -0.3243 C 0 0 0 0 0 0 -1.3156 2.2382 -0.3416 O 0 0 0 0 0 0 3.4667 13.4148 3.7912 H 0 0 0 0 0 0 2.9373 14.7988 2.8379 H 0 0 0 0 0 0 1.8299 13.4641 3.1453 H 0 0 0 0 0 0 2.6951 13.3485 0.8473 H 0 0 0 0 0 0 5.0599 12.9704 0.2953 H 0 0 0 0 0 0 4.8637 14.5046 1.1379 H 0 0 0 0 0 0 5.5045 13.1034 1.9929 H 0 0 0 0 0 0 1.3159 7.8936 0.7096 H 0 0 0 0 0 0 3.4034 4.0498 0.6292 H 0 0 0 0 0 0 3.1923 1.7866 0.4146 H 0 0 0 0 0 0 3.1362 -0.5636 -0.3242 H 0 0 0 0 0 0 0.9937 -1.5911 -1.0703 H 0 0 0 0 0 0 -1.0914 -0.2405 -1.0669 H 0 0 0 0 0 0 -1.1592 3.0979 0.0462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 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 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 33 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC02358367 > -3.25254 > 9.4397e-05 > 1 > ZINC02358367-1031 $$$$ ZINC02359831 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.9473 5.2065 -2.6666 C 0 0 0 0 0 0 2.8516 4.9814 -1.1471 C 0 0 0 0 0 0 1.7942 4.0067 -0.7986 N 0 0 0 0 0 0 2.1278 2.6323 -0.6375 C 0 0 0 0 0 0 1.1839 1.7456 -0.2816 C 0 0 0 0 0 0 -0.1755 2.1798 -0.0819 C 0 0 0 0 0 0 -0.5174 3.4742 -0.2792 C 0 0 0 0 0 0 0.5145 4.4718 -0.6228 C 0 0 0 0 0 0 0.2431 5.6701 -0.7361 O 0 0 0 0 0 0 -1.9552 3.9595 -0.0901 C 0 0 2 0 0 0 -1.8819 4.6710 0.7277 H 0 0 0 0 0 0 -2.8443 2.8379 0.4210 C 0 0 0 0 0 0 -2.3870 1.5782 0.5905 C 0 0 0 0 0 0 -1.0898 1.2299 0.3093 O 0 0 0 0 0 0 -3.1259 0.5003 1.0390 N 0 0 0 0 0 0 -4.2009 3.1825 0.7122 C 0 0 0 0 0 0 -5.3133 3.4045 0.9469 N 0 0 0 0 0 0 -2.5447 4.6104 -1.3495 C 0 0 0 0 0 0 -2.6104 3.8201 -2.5216 C 0 0 0 0 0 0 -3.0934 4.3539 -3.7294 C 0 0 0 0 0 0 -3.5145 5.6928 -3.7834 C 0 0 0 0 0 0 -3.4597 6.4888 -2.6247 C 0 0 0 0 0 0 -2.9897 5.9659 -1.3984 C 0 0 0 0 0 0 -2.9888 6.8582 -0.2225 N 0 3 0 0 0 0 -3.4451 6.4310 0.8331 O 0 0 0 0 0 0 -2.5896 8.0072 -0.3801 O 0 5 0 0 0 0 3.5667 2.1919 -0.8845 C 0 0 0 0 0 0 3.7452 5.9106 -2.9035 H 0 0 0 0 0 0 3.1519 4.2802 -3.2028 H 0 0 0 0 0 0 2.0186 5.6205 -3.0616 H 0 0 0 0 0 0 2.6672 5.9406 -0.6592 H 0 0 0 0 0 0 3.8213 4.6884 -0.7489 H 0 0 0 0 0 0 1.4296 0.7001 -0.1586 H 0 0 0 0 0 0 -4.1000 0.5677 1.3079 H 0 0 0 0 0 0 -2.7053 -0.4120 1.1520 H 0 0 0 0 0 0 -2.2782 2.7914 -2.5008 H 0 0 0 0 0 0 -3.1345 3.7377 -4.6165 H 0 0 0 0 0 0 -3.8814 6.1099 -4.7103 H 0 0 0 0 0 0 -3.7894 7.5171 -2.6689 H 0 0 0 0 0 0 3.6263 1.1077 -0.9862 H 0 0 0 0 0 0 3.9775 2.6132 -1.8014 H 0 0 0 0 0 0 4.2042 2.4766 -0.0467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 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 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 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 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02359831 > 10_S_7_12_18_11 > 71.3051 > 0.000109539 > 1 > 10_S_7_12_18_11 > 10_S_7_12_18_11 > ZINC02359831-1032 $$$$ ZINC02359833 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.4266 -1.9221 -1.2658 C 0 0 0 0 0 0 -3.8940 -2.0315 -1.3584 C 0 0 0 0 0 0 -3.2379 -1.7481 -0.0623 N 0 0 0 0 0 0 -2.9366 -2.8209 0.8222 C 0 0 0 0 0 0 -2.3255 -2.5780 1.9924 C 0 0 0 0 0 0 -1.9695 -1.2301 2.3557 C 0 0 0 0 0 0 -2.2411 -0.1970 1.5229 C 0 0 0 0 0 0 -2.9419 -0.4427 0.2446 C 0 0 0 0 0 0 -3.2511 0.4752 -0.5182 O 0 0 0 0 0 0 -1.8818 1.2448 1.9010 C 0 0 1 0 0 0 -2.8382 1.7333 2.0584 H 0 0 0 0 0 0 -1.2170 1.3009 3.2665 C 0 0 0 0 0 0 -1.0009 0.1952 4.0100 C 0 0 0 0 0 0 -1.3544 -1.0555 3.5730 O 0 0 0 0 0 0 -0.4111 0.1586 5.2591 N 0 0 0 0 0 0 -0.8425 2.5975 3.7357 C 0 0 0 0 0 0 -0.5326 3.6349 4.1458 N 0 0 0 0 0 0 -1.0508 1.9859 0.8436 C 0 0 0 0 0 0 0.1748 1.3952 0.4536 C 0 0 0 0 0 0 1.0145 2.0190 -0.4858 C 0 0 0 0 0 0 0.6424 3.2520 -1.0456 C 0 0 0 0 0 0 -0.5710 3.8531 -0.6646 C 0 0 0 0 0 0 -1.4341 3.2367 0.2699 C 0 0 0 0 0 0 -2.6822 3.9453 0.6184 N 0 3 0 0 0 0 -2.5933 5.1401 0.8791 O 0 0 0 0 0 0 -3.7433 3.3326 0.5969 O 0 5 0 0 0 0 -3.3344 -4.2378 0.4222 C 0 0 0 0 0 0 -5.7325 -0.9106 -0.9951 H 0 0 0 0 0 0 -5.8896 -2.1571 -2.2243 H 0 0 0 0 0 0 -5.8394 -2.6029 -0.5218 H 0 0 0 0 0 0 -3.5369 -1.3433 -2.1272 H 0 0 0 0 0 0 -3.6100 -3.0056 -1.7521 H 0 0 0 0 0 0 -2.0977 -3.3873 2.6720 H 0 0 0 0 0 0 -0.0966 0.9856 5.7515 H 0 0 0 0 0 0 -0.2982 -0.7135 5.7580 H 0 0 0 0 0 0 0.4823 0.4518 0.8826 H 0 0 0 0 0 0 1.9471 1.5541 -0.7727 H 0 0 0 0 0 0 1.2862 3.7389 -1.7640 H 0 0 0 0 0 0 -0.8518 4.8041 -1.0946 H 0 0 0 0 0 0 -3.2772 -4.9111 1.2782 H 0 0 0 0 0 0 -4.3575 -4.2920 0.0520 H 0 0 0 0 0 0 -2.6597 -4.6243 -0.3424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 14 1 0 0 0 6 7 2 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 12 1 0 0 0 10 18 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 3 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 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 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02359833 > 10_R_7_12_18_11 > 73.294 > 9.88091e-05 > 1 > 10_R_7_12_18_11 > 10_R_7_12_18_11 > ZINC02359833-1033 $$$$ ZINC02362449 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.1603 -4.6465 -0.9794 C 0 0 0 0 0 0 -1.8512 -3.8088 0.0222 C 0 0 0 0 0 0 -0.7443 -2.7781 -0.0329 C 0 0 0 0 0 0 -1.3976 -1.0895 0.0114 S 0 0 0 0 0 0 0.0057 -0.0293 -0.0685 C 0 0 0 0 0 0 1.2673 -0.5413 -0.1330 N 0 0 0 0 0 0 1.9179 0.6107 -0.1794 C 0 0 0 0 0 0 1.1400 1.6945 -0.1259 N 0 0 0 0 0 0 -0.1539 1.2873 -0.0782 N 0 0 0 0 0 0 1.5350 3.0921 -0.2143 C 0 0 2 0 0 0 1.1779 3.4207 -1.1915 H 0 0 0 0 0 0 3.0865 3.2669 -0.1219 C 0 0 2 0 0 0 3.3155 3.5869 0.8949 H 0 0 0 0 0 0 3.6237 4.3919 -1.0342 C 0 0 0 0 0 0 2.8801 5.1846 -1.6093 O 0 0 0 0 0 0 5.1451 4.5142 -1.1996 C 0 0 0 0 0 0 5.9707 3.4244 -0.4750 C 0 0 0 0 0 0 5.2688 2.0824 -0.4371 C 0 0 0 0 0 0 3.9346 1.9934 -0.3115 C 0 0 0 0 0 0 3.2874 0.7652 -0.2857 N 0 0 0 0 0 0 0.8377 3.9298 0.8593 C 0 0 0 0 0 0 0.8364 3.5228 2.2133 C 0 0 0 0 0 0 0.2029 4.3108 3.1939 C 0 0 0 0 0 0 -0.4265 5.5170 2.8287 C 0 0 0 0 0 0 -0.4200 5.9327 1.4848 C 0 0 0 0 0 0 0.2097 5.1428 0.5037 C 0 0 0 0 0 0 -1.0412 6.2888 3.7694 O 0 0 0 0 0 0 -2.9669 -5.3583 -0.8795 H 0 0 0 0 0 0 -1.6163 -4.6330 -1.9127 H 0 0 0 0 0 0 -2.4209 -3.8456 0.9401 H 0 0 0 0 0 0 -0.1556 -2.9023 -0.9426 H 0 0 0 0 0 0 -0.0697 -2.9255 0.8109 H 0 0 0 0 0 0 5.4612 5.5071 -0.8797 H 0 0 0 0 0 0 5.3444 4.4584 -2.2698 H 0 0 0 0 0 0 6.1942 3.7295 0.5479 H 0 0 0 0 0 0 6.9284 3.3044 -0.9822 H 0 0 0 0 0 0 5.8899 1.2003 -0.5156 H 0 0 0 0 0 0 3.8173 -0.0905 -0.3632 H 0 0 0 0 0 0 1.3149 2.5994 2.5043 H 0 0 0 0 0 0 0.2063 3.9793 4.2214 H 0 0 0 0 0 0 -0.8992 6.8595 1.2045 H 0 0 0 0 0 0 0.2135 5.4773 -0.5241 H 0 0 0 0 0 0 -1.0370 5.9075 4.6329 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 20 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 12 1 0 0 0 10 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02362449 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > 6.89082 > 5.93553e-05 > 1 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > 10_R_8_21_12_11 > 12_S_14_19_10_13 > ZINC02362449-1034 $$$$ ZINC02364272 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1466 -4.3913 -4.8739 C 0 0 0 0 0 0 -0.5773 -3.8316 -3.5746 C 0 0 0 0 0 0 -1.1893 -4.0454 -2.3983 C 0 0 0 0 0 0 -0.6237 -3.5116 -1.1851 C 0 0 0 0 0 0 0.5495 -2.8368 -1.2141 C 0 0 0 0 0 0 1.2933 -2.6970 -2.4813 C 0 0 0 0 0 0 2.4387 -2.2408 -2.5138 O 0 0 0 0 0 0 0.6479 -3.1082 -3.6209 N 0 0 0 0 0 0 1.2443 -2.7613 -4.9291 C 0 0 0 0 0 0 0.6592 -1.4484 -5.4800 C 0 0 0 0 0 0 0.9418 -0.3859 -4.5853 O 0 0 0 0 0 0 0.4486 0.8649 -5.0306 C 0 0 0 0 0 0 1.1509 -2.2265 0.0539 C 0 0 2 0 0 0 2.1113 -2.7241 0.1948 H 0 0 0 0 0 0 0.3167 -2.5765 1.2741 C 0 0 0 0 0 0 -0.8345 -3.2771 1.1822 C 0 0 0 0 0 0 -1.3289 -3.7118 -0.0216 O 0 0 0 0 0 0 -1.6519 -3.6368 2.2368 N 0 0 0 0 0 0 0.8211 -2.1392 2.5382 C 0 0 0 0 0 0 1.1816 -1.8124 3.5898 N 0 0 0 0 0 0 1.3993 -0.7214 -0.0391 C 0 0 0 0 0 0 0.3766 0.1397 -0.4978 C 0 0 0 0 0 0 0.6034 1.5264 -0.5922 C 0 0 0 0 0 0 1.8522 2.0621 -0.2233 C 0 0 0 0 0 0 2.8718 1.2096 0.2423 C 0 0 0 0 0 0 2.6483 -0.1769 0.3359 C 0 0 0 0 0 0 3.6340 -0.9803 0.8012 F 0 0 0 0 0 0 -2.1154 -4.8614 -4.7007 H 0 0 0 0 0 0 -1.3027 -3.6162 -5.6226 H 0 0 0 0 0 0 -0.4884 -5.1571 -5.2859 H 0 0 0 0 0 0 -2.1103 -4.6091 -2.3499 H 0 0 0 0 0 0 2.3290 -2.6608 -4.8673 H 0 0 0 0 0 0 1.1120 -3.5622 -5.6533 H 0 0 0 0 0 0 1.0987 -1.2352 -6.4556 H 0 0 0 0 0 0 -0.4184 -1.5316 -5.6223 H 0 0 0 0 0 0 0.8959 1.1496 -5.9838 H 0 0 0 0 0 0 -0.6361 0.8447 -5.1432 H 0 0 0 0 0 0 0.6963 1.6347 -4.2995 H 0 0 0 0 0 0 -1.4506 -3.4002 3.2005 H 0 0 0 0 0 0 -2.5015 -4.1628 2.0846 H 0 0 0 0 0 0 -0.5846 -0.2614 -0.7850 H 0 0 0 0 0 0 -0.1803 2.1790 -0.9494 H 0 0 0 0 0 0 2.0292 3.1252 -0.2953 H 0 0 0 0 0 0 3.8303 1.6142 0.5309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 18 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02364272 > 13_S_21_5_15_14 > 51.3197 > 6.06665e-05 > 1 > 13_S_21_5_15_14 > 13_S_21_5_15_14 > ZINC02364272-1035 $$$$ ZINC02364274 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.4724 0.8819 -0.1652 C 0 0 0 0 0 0 1.1456 1.6343 -0.1497 C 0 0 0 0 0 0 -0.0218 0.9823 -0.2702 C 0 0 0 0 0 0 -1.2633 1.7102 -0.2106 C 0 0 0 0 0 0 -1.2682 3.0410 0.0380 C 0 0 0 0 0 0 0.0053 3.7774 0.1702 C 0 0 0 0 0 0 0.0306 4.9898 0.3930 O 0 0 0 0 0 0 1.1601 3.0467 0.0299 N 0 0 0 0 0 0 2.4522 3.7672 0.0330 C 0 0 0 0 0 0 2.9191 4.1109 -1.3934 C 0 0 0 0 0 0 1.9940 4.9910 -2.0075 O 0 0 0 0 0 0 2.3799 5.3774 -3.3150 C 0 0 0 0 0 0 -2.5775 3.8297 0.1230 C 0 0 1 0 0 0 -2.5156 4.5991 -0.6481 H 0 0 0 0 0 0 -3.7622 2.9554 -0.2495 C 0 0 0 0 0 0 -3.6328 1.6325 -0.4882 C 0 0 0 0 0 0 -2.4202 0.9952 -0.4140 O 0 0 0 0 0 0 -4.6544 0.7639 -0.8225 N 0 0 0 0 0 0 -5.0292 3.6094 -0.3492 C 0 0 0 0 0 0 -6.0806 4.0866 -0.4467 N 0 0 0 0 0 0 -2.8027 4.5094 1.4725 C 0 0 0 0 0 0 -2.6897 3.7652 2.6687 C 0 0 0 0 0 0 -2.8971 4.3868 3.9153 C 0 0 0 0 0 0 -3.2225 5.7555 3.9739 C 0 0 0 0 0 0 -3.3440 6.4997 2.7845 C 0 0 0 0 0 0 -3.1375 5.8810 1.5373 C 0 0 0 0 0 0 -3.2780 6.6069 0.4031 F 0 0 0 0 0 0 2.3142 -0.1754 -0.3814 H 0 0 0 0 0 0 3.1540 1.2580 -0.9262 H 0 0 0 0 0 0 2.9602 0.9388 0.8085 H 0 0 0 0 0 0 -0.0437 -0.0913 -0.3939 H 0 0 0 0 0 0 2.4006 4.6882 0.6159 H 0 0 0 0 0 0 3.2211 3.1944 0.5473 H 0 0 0 0 0 0 3.9003 4.5857 -1.3471 H 0 0 0 0 0 0 3.0253 3.2115 -1.9998 H 0 0 0 0 0 0 3.3358 5.9026 -3.3063 H 0 0 0 0 0 0 2.4600 4.5129 -3.9753 H 0 0 0 0 0 0 1.6311 6.0506 -3.7325 H 0 0 0 0 0 0 -5.6189 1.0548 -0.9241 H 0 0 0 0 0 0 -4.4741 -0.2167 -0.9890 H 0 0 0 0 0 0 -2.4430 2.7138 2.6337 H 0 0 0 0 0 0 -2.8068 3.8138 4.8271 H 0 0 0 0 0 0 -3.3821 6.2350 4.9286 H 0 0 0 0 0 0 -3.5989 7.5483 2.8218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 18 39 1 0 0 0 18 40 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 M END > ZINC02364274 > 13_R_21_5_15_14 > 51.7814 > 6.77078e-05 > 1 > 13_R_21_5_15_14 > 13_R_21_5_15_14 > ZINC02364274-1036 $$$$ ZINC02366590 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.6585 5.5784 -6.3008 C 0 0 0 0 0 0 -3.7951 5.8506 -4.9139 O 0 0 0 0 0 0 -3.0610 5.0935 -4.0279 C 0 0 0 0 0 0 -3.2111 5.3922 -2.6595 C 0 0 0 0 0 0 -2.5005 4.6730 -1.6805 C 0 0 0 0 0 0 -1.6229 3.6343 -2.0609 C 0 0 0 0 0 0 -1.4682 3.3269 -3.4312 C 0 0 0 0 0 0 -2.1800 4.0505 -4.4073 C 0 0 0 0 0 0 -0.9004 2.9034 -1.0696 N 0 0 0 0 0 0 0.4266 3.1602 -0.9074 C 0 0 0 0 0 0 1.0399 3.9346 -1.6498 O 0 0 0 0 0 0 1.2262 2.5045 0.2427 C 0 0 2 0 0 0 2.0892 2.0561 -0.2515 H 0 0 0 0 0 0 0.4384 1.2767 0.7459 C 0 0 0 0 0 0 0.9987 0.4221 1.4320 O 0 0 0 0 0 0 -0.8611 1.1627 0.4680 N 0 0 0 0 0 0 -1.5643 1.9497 -0.3570 C 0 0 0 0 0 0 -2.7744 1.7555 -0.4592 O 0 0 0 0 0 0 1.8351 3.4628 1.2916 C 0 0 0 0 0 0 2.9524 4.1655 1.0362 C 0 0 0 0 0 0 1.2400 3.5481 2.5486 N 0 0 0 0 0 0 -0.0468 3.8279 2.8444 C 0 0 0 0 0 0 -0.8646 4.6005 1.9910 C 0 0 0 0 0 0 -2.1933 4.8916 2.3561 C 0 0 0 0 0 0 -2.7064 4.4228 3.5806 C 0 0 0 0 0 0 -1.8906 3.6674 4.4445 C 0 0 0 0 0 0 -0.5634 3.3706 4.0785 C 0 0 0 0 0 0 0.2089 2.6251 4.8847 N 0 0 0 0 0 0 -2.6326 5.7321 -6.6381 H 0 0 0 0 0 0 -3.9700 4.5606 -6.5398 H 0 0 0 0 0 0 -4.2960 6.2587 -6.8653 H 0 0 0 0 0 0 -3.8821 6.1837 -2.3602 H 0 0 0 0 0 0 -2.6383 4.9191 -0.6390 H 0 0 0 0 0 0 -0.7970 2.5395 -3.7411 H 0 0 0 0 0 0 -2.0300 3.7860 -5.4423 H 0 0 0 0 0 0 -1.3601 0.4093 0.9120 H 0 0 0 0 0 0 3.3965 4.8199 1.7727 H 0 0 0 0 0 0 3.4447 4.1024 0.0751 H 0 0 0 0 0 0 1.8329 3.7550 3.3434 H 0 0 0 0 0 0 -0.4727 5.0003 1.0679 H 0 0 0 0 0 0 -2.8160 5.4878 1.7049 H 0 0 0 0 0 0 -3.7245 4.6501 3.8627 H 0 0 0 0 0 0 -2.2940 3.3190 5.3840 H 0 0 0 0 0 0 0.9264 2.1050 4.3946 H 0 0 0 0 0 0 -0.2572 2.0807 5.5945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02366590 > 12_S_10_14_19_13 > 13.9683 > 6.86139e-05 > 1 > 12_S_10_14_19_13 > 12_S_10_14_19_13 > ZINC02366590-1037 $$$$ ZINC02366591 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -9.2976 -0.5398 6.4137 C 0 0 0 0 0 0 -8.0969 0.1516 6.1030 O 0 0 0 0 0 0 -7.5123 -0.0800 4.8775 C 0 0 0 0 0 0 -6.3233 0.6213 4.5971 C 0 0 0 0 0 0 -5.6550 0.4502 3.3703 C 0 0 0 0 0 0 -6.1727 -0.4340 2.3982 C 0 0 0 0 0 0 -7.3638 -1.1428 2.6723 C 0 0 0 0 0 0 -8.0292 -0.9672 3.9010 C 0 0 0 0 0 0 -5.4942 -0.6080 1.1537 N 0 0 0 0 0 0 -4.3389 -1.3264 1.1377 C 0 0 0 0 0 0 -3.9592 -1.9718 2.1210 O 0 0 0 0 0 0 -3.4420 -1.3658 -0.1258 C 0 0 1 0 0 0 -3.2055 -2.4198 -0.2785 H 0 0 0 0 0 0 -4.3229 -0.9888 -1.3360 C 0 0 0 0 0 0 -3.9222 -1.2166 -2.4768 O 0 0 0 0 0 0 -5.4750 -0.3428 -1.1518 N 0 0 0 0 0 0 -6.0510 -0.0793 0.0286 C 0 0 0 0 0 0 -7.0769 0.5985 0.0395 O 0 0 0 0 0 0 -2.0762 -0.6600 0.0197 C 0 0 0 0 0 0 -1.1438 -1.1233 0.8757 C 0 0 0 0 0 0 -1.8303 0.4311 -0.8180 N 0 0 0 0 0 0 -1.1436 1.5707 -0.5869 C 0 0 0 0 0 0 -0.7985 2.0194 0.7081 C 0 0 0 0 0 0 -0.1369 3.2508 0.8796 C 0 0 0 0 0 0 0.1712 4.0477 -0.2394 C 0 0 0 0 0 0 -0.1806 3.6135 -1.5317 C 0 0 0 0 0 0 -0.8328 2.3771 -1.7073 C 0 0 0 0 0 0 -1.1506 1.9567 -2.9447 N 0 0 0 0 0 0 -9.1456 -1.6200 6.4184 H 0 0 0 0 0 0 -9.6318 -0.2500 7.4098 H 0 0 0 0 0 0 -10.0948 -0.2889 5.7127 H 0 0 0 0 0 0 -5.9200 1.2984 5.3355 H 0 0 0 0 0 0 -4.7434 0.9984 3.1826 H 0 0 0 0 0 0 -7.7755 -1.8224 1.9408 H 0 0 0 0 0 0 -8.9365 -1.5260 4.0690 H 0 0 0 0 0 0 -5.9566 -0.0142 -1.9731 H 0 0 0 0 0 0 -1.3383 -1.9797 1.5073 H 0 0 0 0 0 0 -0.1684 -0.6668 0.9622 H 0 0 0 0 0 0 -2.3381 0.5083 -1.6938 H 0 0 0 0 0 0 -1.0558 1.4404 1.5816 H 0 0 0 0 0 0 0.1229 3.5887 1.8725 H 0 0 0 0 0 0 0.6728 4.9954 -0.1070 H 0 0 0 0 0 0 0.0578 4.2367 -2.3810 H 0 0 0 0 0 0 -0.7485 2.4709 -3.7141 H 0 0 0 0 0 0 -1.0978 0.9556 -3.0789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M END > ZINC02366591 > 12_R_10_14_19_13 > 13.3517 > 0.000106716 > 1 > 12_R_10_14_19_13 > 12_R_10_14_19_13 > ZINC02366591-1038 $$$$ ZINC02370715 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.3686 1.0293 -0.0432 C 0 0 0 0 0 0 -0.9805 0.6513 1.1810 O 0 0 0 0 0 0 -0.2264 0.7166 2.3306 C 0 0 0 0 0 0 1.1275 1.1342 2.3759 C 0 0 0 0 0 0 1.8292 1.1722 3.5992 C 0 0 0 0 0 0 1.2058 0.7963 4.8080 C 0 0 0 0 0 0 -0.1640 0.3770 4.7442 C 0 0 0 0 0 0 -0.8648 0.3388 3.5267 C 0 0 0 0 0 0 -0.5387 0.0673 6.0467 N 0 0 0 0 0 0 -1.4349 -0.2543 6.3824 H 0 0 0 0 0 0 0.5311 0.2739 6.8931 C 0 0 0 0 0 0 1.5953 0.7143 6.1837 C 0 0 0 0 0 0 2.8178 1.0136 6.8013 N 0 0 0 0 0 0 2.8691 0.8290 8.0955 C 0 0 0 0 0 0 1.7967 0.3314 8.8956 N 0 0 0 0 0 0 0.5659 0.0738 8.3400 C 0 0 0 0 0 0 -0.4412 -0.3017 8.9453 O 0 0 0 0 0 0 2.0551 0.2821 10.2516 N 0 0 0 0 0 0 1.7361 -0.7507 10.9618 C 0 0 0 0 0 0 1.9686 -0.8486 12.4193 C 0 0 0 0 0 0 1.6532 -2.0797 13.0380 C 0 0 0 0 0 0 1.8481 -2.2681 14.4194 C 0 0 0 0 0 0 2.3617 -1.2237 15.2063 C 0 0 0 0 0 0 2.6775 0.0111 14.6080 C 0 0 0 0 0 0 2.4835 0.2068 13.2253 C 0 0 0 0 0 0 2.8015 1.4326 12.7110 O 0 0 0 0 0 0 2.5465 -1.4196 16.5431 O 0 0 0 0 0 0 0.4837 0.3897 -0.2763 H 0 0 0 0 0 0 -0.0453 2.0708 -0.0217 H 0 0 0 0 0 0 -1.0902 0.9249 -0.8533 H 0 0 0 0 0 0 1.6547 1.4327 1.4826 H 0 0 0 0 0 0 2.8595 1.4919 3.6258 H 0 0 0 0 0 0 -1.8951 0.0209 3.4988 H 0 0 0 0 0 0 3.7755 1.0497 8.6631 H 0 0 0 0 0 0 1.2749 -1.6130 10.4767 H 0 0 0 0 0 0 1.2563 -2.8988 12.4558 H 0 0 0 0 0 0 1.6026 -3.2160 14.8770 H 0 0 0 0 0 0 3.0696 0.8234 15.2019 H 0 0 0 0 0 0 2.5863 1.4794 11.7874 H 0 0 0 0 0 0 2.8833 -0.6632 16.9991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 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 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC02370715 > 31.3673 > 0.000103365 > 1 > ZINC02370715-1039 $$$$ ZINC02390764 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.6338 5.8034 -0.7944 C 0 0 0 0 0 0 -1.2802 6.2043 -0.2854 C 0 0 0 0 0 0 -0.6211 7.4067 -0.2455 C 0 0 0 0 0 0 0.6614 7.2198 0.2578 N 0 0 0 0 0 0 0.8134 5.9714 0.5593 N 0 0 0 0 0 0 -0.3449 5.3308 0.2557 N 0 0 0 0 0 0 -0.4540 3.9409 0.4924 C 0 0 0 0 0 0 -1.5828 3.4232 1.1616 C 0 0 0 0 0 0 -1.6898 2.0404 1.4007 C 0 0 0 0 0 0 -0.6668 1.1716 0.9734 C 0 0 0 0 0 0 0.4743 1.6749 0.3052 C 0 0 0 0 0 0 0.5704 3.0662 0.0713 C 0 0 0 0 0 0 1.5470 0.7640 -0.1419 N 0 3 0 0 0 0 1.4206 -0.4346 0.0871 O 0 0 0 0 0 0 2.5128 1.2482 -0.7225 O 0 5 0 0 0 0 -1.1081 8.7279 -0.6959 C 0 0 0 0 0 0 -0.2571 9.7050 -1.0615 C 0 0 0 0 0 0 -2.4841 8.8786 -0.6704 N 0 0 0 0 0 0 -3.1512 9.9727 -1.2081 N 0 0 0 0 0 0 -4.4409 9.8653 -1.5445 C 0 0 0 0 0 0 -5.0633 8.8125 -1.3891 O 0 0 0 0 0 0 -5.0489 11.1050 -2.1116 C 0 0 0 0 0 0 -6.5067 11.3741 -1.7966 C 0 0 0 0 0 0 -6.1071 10.9352 -3.1832 C 0 0 0 0 0 0 -3.3996 5.9576 -0.0340 H 0 0 0 0 0 0 -2.9085 6.3837 -1.6760 H 0 0 0 0 0 0 -2.6563 4.7551 -1.0916 H 0 0 0 0 0 0 -2.3644 4.0889 1.4993 H 0 0 0 0 0 0 -2.5550 1.6461 1.9146 H 0 0 0 0 0 0 -0.7582 0.1110 1.1624 H 0 0 0 0 0 0 1.4346 3.4658 -0.4406 H 0 0 0 0 0 0 -0.5889 10.6805 -1.3775 H 0 0 0 0 0 0 0.8103 9.5338 -1.0471 H 0 0 0 0 0 0 -3.0706 8.0752 -0.4704 H 0 0 0 0 0 0 -2.6117 10.8181 -1.3128 H 0 0 0 0 0 0 -4.3979 11.9730 -2.1990 H 0 0 0 0 0 0 -7.0422 10.6533 -1.1800 H 0 0 0 0 0 0 -6.7986 12.4117 -1.6501 H 0 0 0 0 0 0 -6.1265 11.6738 -3.9816 H 0 0 0 0 0 0 -6.3779 9.9240 -3.4842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 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 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02390764 > 3.08296 > 9.76495e-05 > 1 > ZINC02390764-1040 $$$$ ZINC02391227 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.6346 -2.2244 -2.9758 C 0 0 0 0 0 0 -0.1364 -1.2528 -2.4664 C 0 0 0 0 0 0 -0.3012 -0.9804 -0.9814 C 0 0 0 0 0 0 0.2977 0.3187 -0.6091 N 0 0 0 0 0 0 1.6008 0.3487 -0.2185 C 0 0 0 0 0 0 2.2576 -0.6795 -0.0217 O 0 0 0 0 0 0 2.3809 1.6877 -0.1881 C 0 0 2 0 0 0 3.0142 1.6558 0.6996 H 0 0 0 0 0 0 1.3301 2.7877 0.0853 C 0 0 0 0 0 0 1.6722 3.8507 0.5987 O 0 0 0 0 0 0 0.0616 2.6012 -0.2850 N 0 0 0 0 0 0 -0.4686 1.4425 -0.6975 C 0 0 0 0 0 0 -1.6268 1.4341 -1.1074 O 0 0 0 0 0 0 3.3357 1.9311 -1.3830 C 0 0 0 0 0 0 3.8340 3.1496 -1.6808 C 0 0 0 0 0 0 3.6657 0.8054 -2.1407 N 0 0 0 0 0 0 4.3517 0.8752 -3.3608 N 0 0 0 0 0 0 3.8346 0.6913 -4.5968 C 0 0 0 0 0 0 4.8154 0.7358 -5.9348 S 0 0 0 0 0 0 2.4884 0.5172 -4.5331 N 0 0 0 0 0 0 1.5483 0.2463 -5.5610 C 0 0 0 0 0 0 0.3029 0.9067 -5.5040 C 0 0 0 0 0 0 -0.6951 0.6271 -6.4575 C 0 0 0 0 0 0 -0.4588 -0.3256 -7.4667 C 0 0 0 0 0 0 0.7742 -1.0033 -7.5171 C 0 0 0 0 0 0 1.7721 -0.7258 -6.5630 C 0 0 0 0 0 0 1.2016 -2.8876 -2.3380 H 0 0 0 0 0 0 0.7095 -2.3705 -4.0446 H 0 0 0 0 0 0 -0.6900 -0.6121 -3.1401 H 0 0 0 0 0 0 0.1255 -1.8045 -0.4060 H 0 0 0 0 0 0 -1.3662 -1.0118 -0.7427 H 0 0 0 0 0 0 -0.5587 3.3934 -0.2285 H 0 0 0 0 0 0 4.4986 3.3132 -2.5173 H 0 0 0 0 0 0 3.5941 4.0242 -1.0919 H 0 0 0 0 0 0 3.4511 -0.1302 -1.7949 H 0 0 0 0 0 0 5.3494 1.0296 -3.2829 H 0 0 0 0 0 0 2.0984 0.6969 -3.6228 H 0 0 0 0 0 0 0.1055 1.6376 -4.7337 H 0 0 0 0 0 0 -1.6430 1.1439 -6.4146 H 0 0 0 0 0 0 -1.2234 -0.5392 -8.2000 H 0 0 0 0 0 0 0.9565 -1.7396 -8.2864 H 0 0 0 0 0 0 2.7055 -1.2682 -6.6064 H 0 0 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 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02391227 > 7_S_5_9_14_8 > -11.3585 > 9.52881e-05 > 1 > 7_S_5_9_14_8 > 7_S_5_9_14_8 > ZINC02391227-1041 $$$$ ZINC02394307 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0967 0.9422 -0.0912 C 0 0 0 0 0 0 -0.9920 1.4960 0.8616 O 0 0 0 0 0 0 -0.9382 2.8515 1.0932 C 0 0 0 0 0 0 -0.0404 3.7380 0.4466 C 0 0 0 0 0 0 -0.0499 5.1175 0.7420 C 0 0 0 0 0 0 -0.9523 5.6495 1.6877 C 0 0 0 0 0 0 -1.8546 4.7396 2.3335 C 0 0 0 0 0 0 -1.8446 3.3660 2.0390 C 0 0 0 0 0 0 -2.6262 5.5036 3.2061 N 0 0 0 0 0 0 -3.3671 5.1978 3.8215 H 0 0 0 0 0 0 -2.2410 6.8270 3.1249 C 0 0 0 0 0 0 -1.2474 6.9385 2.2290 C 0 0 0 0 0 0 -0.7076 8.2160 1.9946 N 0 0 0 0 0 0 0.0345 8.3288 1.3201 H 0 0 0 0 0 0 -1.1605 9.3183 2.6439 C 0 0 0 0 0 0 -0.6383 10.4034 2.3926 O 0 0 0 0 0 0 -2.1824 9.1682 3.5736 N 0 0 0 0 0 0 -2.7833 7.9675 3.8619 C 0 0 0 0 0 0 -3.6969 7.7980 4.6748 O 0 0 0 0 0 0 -2.7005 10.2894 4.1865 N 0 0 0 0 0 0 -2.0616 10.8137 5.1792 C 0 0 0 0 0 0 -2.5269 12.0085 5.9159 C 0 0 0 0 0 0 -1.6694 12.5201 6.9169 C 0 0 0 0 0 0 -2.0286 13.6544 7.6700 C 0 0 0 0 0 0 -3.2574 14.2946 7.4310 C 0 0 0 0 0 0 -4.1232 13.7979 6.4401 C 0 0 0 0 0 0 -3.7700 12.6636 5.6831 C 0 0 0 0 0 0 -4.6616 12.2340 4.7421 O 0 0 0 0 0 0 -0.2654 -0.1323 -0.1612 H 0 0 0 0 0 0 0.9424 1.0943 0.2035 H 0 0 0 0 0 0 -0.2582 1.3666 -1.0830 H 0 0 0 0 0 0 0.6696 3.3825 -0.2848 H 0 0 0 0 0 0 0.6396 5.7782 0.2402 H 0 0 0 0 0 0 -2.5300 2.6951 2.5334 H 0 0 0 0 0 0 -1.1211 10.3639 5.5022 H 0 0 0 0 0 0 -0.7194 12.0451 7.1158 H 0 0 0 0 0 0 -1.3611 14.0340 8.4305 H 0 0 0 0 0 0 -3.5384 15.1655 8.0055 H 0 0 0 0 0 0 -5.0680 14.2892 6.2574 H 0 0 0 0 0 0 -4.3327 11.4674 4.2875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 M END > ZINC02394307 > 26.0976 > 0.00014965 > 1 > ZINC02394307-1042 $$$$ ZINC02394556 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -3.3049 -3.4446 1.5947 C 0 0 0 0 0 0 -4.3081 -2.4919 1.9229 O 0 0 0 0 0 0 -4.0302 -1.1562 1.7132 C 0 0 0 0 0 0 -2.7839 -0.6950 1.2079 C 0 0 0 0 0 0 -2.6000 0.6824 1.0009 C 0 0 0 0 0 0 -3.5924 1.5790 1.3457 C 0 0 0 0 0 0 -4.8328 1.1693 1.8581 C 0 0 0 0 0 0 -5.0578 -0.2246 2.0330 C 0 0 0 0 0 0 -6.2411 -0.7444 2.5182 O 0 0 0 0 0 0 -7.2783 0.1547 2.8761 C 0 0 0 0 0 0 -3.1162 2.8733 1.1217 N 0 0 0 0 0 0 -1.8627 2.8681 0.6438 C 0 0 0 0 0 0 -1.2421 3.8899 0.3566 O 0 0 0 0 0 0 -1.4658 1.4681 0.5065 C 0 0 0 0 0 0 -0.2671 1.0856 0.0192 C 0 0 0 0 0 0 0.1543 -0.2905 -0.2847 C 0 0 0 0 0 0 -0.6108 -1.0716 -1.1691 C 0 0 0 0 0 0 -0.2612 -2.4037 -1.4633 C 0 0 0 0 0 0 0.9169 -2.9634 -0.8985 C 0 0 0 0 0 0 1.3363 -4.2866 -1.1928 C 0 0 0 0 0 0 2.5085 -4.8182 -0.6234 C 0 0 0 0 0 0 3.2831 -4.0326 0.2464 C 0 0 0 0 0 0 2.8844 -2.7165 0.5398 C 0 0 0 0 0 0 1.7100 -2.1687 -0.0251 C 0 0 0 0 0 0 1.3262 -0.8372 0.2782 C 0 0 0 0 0 0 -1.1566 -3.1656 -2.3467 N 0 3 0 0 0 0 -1.4701 -2.6588 -3.4203 O 0 0 0 0 0 0 -1.5895 -4.2461 -1.9538 O 0 5 0 0 0 0 -3.0413 -3.4015 0.5368 H 0 0 0 0 0 0 -2.4057 -3.3018 2.1960 H 0 0 0 0 0 0 -3.6798 -4.4472 1.7985 H 0 0 0 0 0 0 -1.9676 -1.3672 1.0016 H 0 0 0 0 0 0 -5.5735 1.9112 2.1081 H 0 0 0 0 0 0 -8.1334 -0.4130 3.2427 H 0 0 0 0 0 0 -6.9637 0.8285 3.6741 H 0 0 0 0 0 0 -7.6137 0.7384 2.0179 H 0 0 0 0 0 0 -3.6374 3.7108 1.3139 H 0 0 0 0 0 0 0.4570 1.8418 -0.2483 H 0 0 0 0 0 0 -1.5010 -0.6508 -1.6104 H 0 0 0 0 0 0 0.7730 -4.9169 -1.8624 H 0 0 0 0 0 0 2.8139 -5.8272 -0.8553 H 0 0 0 0 0 0 4.1844 -4.4276 0.6894 H 0 0 0 0 0 0 3.4822 -2.1099 1.2050 H 0 0 0 0 0 0 2.0782 -0.0670 1.1248 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 3 26 1 28 -1 44 -1 M END > ZINC02394556 > 25.0255 > 6.38097e-05 > 1 > ZINC02394556-1043 $$$$ ZINC02394634 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 -0.9721 2.2489 -1.5137 C 0 0 0 0 0 0 -0.8195 1.0880 -0.7284 C 0 0 0 0 0 0 0.3981 0.8368 -0.0653 C 0 0 0 0 0 0 1.4585 1.7555 -0.1948 C 0 0 0 0 0 0 1.3152 2.9143 -0.9748 C 0 0 0 0 0 0 0.0939 3.1631 -1.6383 C 0 0 0 0 0 0 2.4828 3.8556 -1.0741 C 0 0 0 0 0 0 2.3724 4.8866 -1.7484 O 0 0 0 0 0 0 3.6157 3.5185 -0.3763 N 0 0 0 0 0 0 3.7432 2.3769 0.3728 C 0 0 0 0 0 0 4.7723 2.0898 0.9860 O 0 0 0 0 0 0 2.6898 1.5438 0.4506 N 0 0 0 0 0 0 2.8100 0.7124 1.0094 H 0 0 0 0 0 0 4.7498 4.2969 -0.4867 N 0 0 0 0 0 0 4.7768 5.4726 0.0442 C 0 0 0 0 0 0 5.9789 6.3167 0.0161 C 0 0 0 0 0 0 7.2870 5.7757 0.1912 C 0 0 0 0 0 0 8.4203 6.6126 0.1745 C 0 0 0 0 0 0 8.2743 7.9959 -0.0179 C 0 0 0 0 0 0 6.9849 8.5151 -0.1920 C 0 0 0 0 0 0 5.8059 7.7164 -0.1797 C 0 0 0 0 0 0 4.7183 8.6451 -0.3989 C 0 0 0 0 0 0 5.3032 9.8740 -0.5433 C 0 0 0 0 0 0 6.6580 9.8394 -0.4017 O 0 0 0 0 0 0 4.6246 11.1716 -0.8098 C 0 0 0 0 0 0 3.1619 10.9351 -1.2427 C 0 0 0 0 0 0 2.4757 9.8023 -0.4417 C 0 0 0 0 0 0 3.2309 8.4530 -0.5162 C 0 0 0 0 0 0 7.5074 4.4436 0.4037 O 0 0 0 0 0 0 -1.9070 2.4383 -2.0223 H 0 0 0 0 0 0 -1.6381 0.3888 -0.6356 H 0 0 0 0 0 0 0.5070 -0.0557 0.5342 H 0 0 0 0 0 0 -0.0247 4.0521 -2.2425 H 0 0 0 0 0 0 3.8867 5.8693 0.5315 H 0 0 0 0 0 0 9.4036 6.1843 0.3129 H 0 0 0 0 0 0 9.1313 8.6509 -0.0363 H 0 0 0 0 0 0 4.6454 11.7727 0.0995 H 0 0 0 0 0 0 5.1627 11.7363 -1.5719 H 0 0 0 0 0 0 2.5933 11.8627 -1.1737 H 0 0 0 0 0 0 3.1549 10.6500 -2.2955 H 0 0 0 0 0 0 2.4206 10.1137 0.6024 H 0 0 0 0 0 0 1.4444 9.6693 -0.7708 H 0 0 0 0 0 0 3.0028 7.9603 -1.4629 H 0 0 0 0 0 0 2.8529 7.7984 0.2679 H 0 0 0 0 0 0 6.7239 3.9087 0.3393 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 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 29 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02394634 > 27.9396 > 0.000152133 > 1 > ZINC02394634-1044 $$$$ ZINC02394847 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.5052 -5.4865 0.6285 C 0 0 0 0 0 0 8.2630 -6.1307 0.7817 C 0 0 0 0 0 0 7.0681 -5.4196 0.5557 C 0 0 0 0 0 0 7.1038 -4.0570 0.1854 C 0 0 0 0 0 0 8.3574 -3.4216 0.0166 C 0 0 0 0 0 0 9.5523 -4.1335 0.2422 C 0 0 0 0 0 0 5.8190 -3.3205 -0.0634 C 0 0 0 0 0 0 4.8166 -3.8960 -0.4861 O 0 0 0 0 0 0 5.8159 -2.0234 0.2703 N 0 0 0 0 0 0 4.6659 -1.2540 0.1287 N 0 0 0 0 0 0 4.6988 0.1352 0.1281 C 0 0 0 0 0 0 3.6798 0.9993 -0.1151 C 0 0 0 0 0 0 3.9366 2.4397 -0.0517 C 0 0 0 0 0 0 5.0292 2.9423 0.2105 O 0 0 0 0 0 0 2.9018 3.2421 -0.2984 N 0 0 0 0 0 0 1.6499 2.8818 -0.5945 C 0 0 0 0 0 0 0.8318 3.7777 -0.7884 O 0 0 0 0 0 0 1.3600 1.5460 -0.6613 N 0 0 0 0 0 0 2.3043 0.5719 -0.4492 C 0 0 0 0 0 0 2.0208 -0.6294 -0.5351 O 0 0 0 0 0 0 -0.0416 1.1208 -0.9910 C 0 0 0 0 0 0 -1.0696 1.6413 0.0493 C 0 0 0 0 0 0 -2.2947 0.7407 0.2939 C 0 0 0 0 0 0 -2.9350 0.0782 -0.9388 C 0 0 0 0 0 0 -2.9351 0.9262 -2.2201 C 0 0 0 0 0 0 -1.6343 0.7789 -3.0270 C 0 0 0 0 0 0 -0.4204 1.5174 -2.4433 C 0 0 0 0 0 0 10.4216 -6.0333 0.7986 H 0 0 0 0 0 0 8.2248 -7.1720 1.0682 H 0 0 0 0 0 0 6.1164 -5.9214 0.6670 H 0 0 0 0 0 0 8.4160 -2.3903 -0.2997 H 0 0 0 0 0 0 10.5071 -3.6444 0.1118 H 0 0 0 0 0 0 6.6191 -1.5786 0.6872 H 0 0 0 0 0 0 3.8257 -1.7615 -0.1599 H 0 0 0 0 0 0 5.6786 0.5254 0.3704 H 0 0 0 0 0 0 3.0791 4.2329 -0.2563 H 0 0 0 0 0 0 -0.1331 0.0356 -0.9561 H 0 0 0 0 0 0 -0.5836 1.7874 1.0149 H 0 0 0 0 0 0 -1.4204 2.6310 -0.2472 H 0 0 0 0 0 0 -3.0505 1.3369 0.8070 H 0 0 0 0 0 0 -2.0227 -0.0472 0.9977 H 0 0 0 0 0 0 -3.9639 -0.1795 -0.6838 H 0 0 0 0 0 0 -2.4461 -0.8769 -1.1361 H 0 0 0 0 0 0 -3.1511 1.9730 -2.0022 H 0 0 0 0 0 0 -3.7549 0.5796 -2.8507 H 0 0 0 0 0 0 -1.8080 1.1614 -4.0336 H 0 0 0 0 0 0 -1.3953 -0.2777 -3.1556 H 0 0 0 0 0 0 -0.6051 2.5899 -2.5133 H 0 0 0 0 0 0 0.4275 1.3205 -3.1009 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 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 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02394847 > 26.4786 > 6.64809e-05 > 1 > ZINC02394847-1045 $$$$ ZINC02398872 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6027 2.8970 -2.4520 C 0 0 0 0 0 0 1.4969 1.5722 -1.7253 C 0 0 0 0 0 0 0.2519 0.9133 -1.6312 C 0 0 0 0 0 0 0.1548 -0.3197 -0.9553 C 0 0 0 0 0 0 1.3050 -0.8876 -0.3737 C 0 0 0 0 0 0 2.5480 -0.2303 -0.4551 C 0 0 0 0 0 0 2.6439 1.0001 -1.1344 C 0 0 0 0 0 0 1.1963 -2.4758 0.4523 S 0 0 0 0 0 0 2.2369 -2.5486 1.4872 O 0 0 0 0 0 0 -0.2101 -2.7480 0.7816 O 0 0 0 0 0 0 1.6308 -3.5947 -0.7820 N 0 0 1 0 0 0 2.8320 -3.4047 -1.4649 N 0 0 0 0 0 0 2.6256 -3.0582 -2.6884 C 0 0 0 0 0 0 3.5868 -2.6953 -3.7290 C 0 0 0 0 0 0 3.1627 -2.3628 -4.9684 C 0 0 0 0 0 0 4.1196 -1.9951 -6.0118 C 0 0 0 0 0 0 3.7241 -1.6404 -7.3162 C 0 0 0 0 0 0 4.6991 -1.2971 -8.2768 C 0 0 0 0 0 0 6.0661 -1.3072 -7.9255 C 0 0 0 0 0 0 6.4620 -1.6619 -6.6206 C 0 0 0 0 0 0 5.4855 -2.0059 -5.6654 C 0 0 0 0 0 0 5.8579 -2.3653 -4.3448 N 0 0 0 0 0 0 6.8370 -2.3660 -4.1103 H 0 0 0 0 0 0 5.0174 -2.7048 -3.3472 C 0 0 0 0 0 0 5.5035 -2.9714 -2.2516 O 0 0 0 0 0 0 4.2793 -0.9125 -9.6806 C 0 0 0 0 0 0 1.4967 3.7221 -1.7472 H 0 0 0 0 0 0 2.5693 2.9913 -2.9480 H 0 0 0 0 0 0 0.8257 2.9919 -3.2112 H 0 0 0 0 0 0 -0.6321 1.3492 -2.0747 H 0 0 0 0 0 0 -0.7924 -0.8339 -0.8799 H 0 0 0 0 0 0 3.4209 -0.6854 -0.0076 H 0 0 0 0 0 0 3.6007 1.4987 -1.1991 H 0 0 0 0 0 0 1.6089 -4.5284 -0.3742 H 0 0 0 0 0 0 1.6022 -3.0006 -3.0659 H 0 0 0 0 0 0 2.1141 -2.3574 -5.2281 H 0 0 0 0 0 0 2.6763 -1.6317 -7.5788 H 0 0 0 0 0 0 6.8176 -1.0426 -8.6556 H 0 0 0 0 0 0 7.5111 -1.6667 -6.3634 H 0 0 0 0 0 0 4.1094 0.1627 -9.7415 H 0 0 0 0 0 0 5.0491 -1.1803 -10.4051 H 0 0 0 0 0 0 3.3589 -1.4228 -9.9663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02398872 > 14.2155 > 9.84193e-05 > 1 > 11_R_8_12_34 > 11_R_8_12_34 > ZINC02398872-1046 $$$$ ZINC02398872 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3852 3.0060 -2.2874 C 0 0 0 0 0 0 1.3366 1.6489 -1.6160 C 0 0 0 0 0 0 0.1151 0.9470 -1.5256 C 0 0 0 0 0 0 0.0707 -0.3149 -0.8995 C 0 0 0 0 0 0 1.2495 -0.8686 -0.3639 C 0 0 0 0 0 0 2.4698 -0.1696 -0.4425 C 0 0 0 0 0 0 2.5129 1.0902 -1.0717 C 0 0 0 0 0 0 1.2022 -2.4900 0.3996 S 0 0 0 0 0 0 2.3381 -2.6154 1.3240 O 0 0 0 0 0 0 -0.1688 -2.7752 0.8452 O 0 0 0 0 0 0 1.5184 -3.5480 -0.9212 N 0 0 1 0 0 0 2.7112 -3.4018 -1.6237 N 0 0 0 0 0 0 2.4957 -3.0022 -2.8269 C 0 0 0 0 0 0 3.5832 -2.6887 -3.7731 C 0 0 0 0 0 0 3.2221 -2.3886 -5.1029 C 0 0 0 0 0 0 4.2210 -2.0705 -6.0413 C 0 0 0 0 0 0 3.8780 -1.7698 -7.3760 C 0 0 0 0 0 0 4.8877 -1.4539 -8.3063 C 0 0 0 0 0 0 6.2349 -1.4365 -7.8956 C 0 0 0 0 0 0 6.5659 -1.7377 -6.5610 C 0 0 0 0 0 0 5.5730 -2.0583 -5.6166 C 0 0 0 0 0 0 5.9183 -2.3404 -4.3466 N 0 0 0 0 0 0 4.6758 -3.1528 -1.6299 H 0 0 0 0 0 0 4.9649 -2.6462 -3.4478 C 0 0 0 0 0 0 5.4038 -2.9064 -2.1859 O 0 0 0 0 0 0 4.5265 -1.1279 -9.7407 C 0 0 0 0 0 0 1.2500 3.7962 -1.5484 H 0 0 0 0 0 0 2.3443 3.1605 -2.7830 H 0 0 0 0 0 0 0.6006 3.1007 -3.0386 H 0 0 0 0 0 0 -0.7910 1.3725 -1.9332 H 0 0 0 0 0 0 -0.8580 -0.8623 -0.8263 H 0 0 0 0 0 0 3.3654 -0.6091 -0.0268 H 0 0 0 0 0 0 3.4515 1.6232 -1.1328 H 0 0 0 0 0 0 1.4072 -4.5070 -0.5929 H 0 0 0 0 0 0 1.4718 -2.8729 -3.1867 H 0 0 0 0 0 0 2.1862 -2.4009 -5.4074 H 0 0 0 0 0 0 2.8442 -1.7807 -7.6887 H 0 0 0 0 0 0 7.0190 -1.1928 -8.5986 H 0 0 0 0 0 0 7.5964 -1.7265 -6.2410 H 0 0 0 0 0 0 4.3341 -0.0600 -9.8474 H 0 0 0 0 0 0 5.3363 -1.3996 -10.4186 H 0 0 0 0 0 0 3.6338 -1.6712 -10.0522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02398872 > -25.5064 > 8.90596e-05 > 1 > 11_R_8_12_34 > 11_R_8_12_34 > ZINC02398872-1047 $$$$ ZINC02404828 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.3639 2.8149 7.9201 C 0 0 0 0 0 0 -5.6289 2.0227 7.0171 C 0 0 0 0 0 0 -4.6925 2.6228 6.1530 C 0 0 0 0 0 0 -4.4888 4.0189 6.1884 C 0 0 0 0 0 0 -5.2254 4.8090 7.0958 C 0 0 0 0 0 0 -6.1616 4.2079 7.9594 C 0 0 0 0 0 0 -3.4861 4.6710 5.2531 C 0 0 0 0 0 0 -4.1449 5.4568 4.1003 C 0 0 0 0 0 0 -3.0836 6.1014 3.1925 C 0 0 0 0 0 0 -3.7193 6.8862 2.0309 C 0 0 0 0 0 0 -4.6706 6.0528 1.2720 N 0 0 0 0 0 0 -5.7051 5.3863 2.0841 C 0 0 0 0 0 0 -5.0818 4.5858 3.2413 C 0 0 0 0 0 0 -4.2093 5.3792 -0.2593 S 0 0 0 0 0 0 -3.3538 6.3653 -0.9348 O 0 0 0 0 0 0 -5.4309 4.8755 -0.9033 O 0 0 0 0 0 0 -3.1971 3.9769 0.1963 C 0 0 0 0 0 0 -3.8009 2.7022 0.3585 C 0 0 0 0 0 0 -3.0214 1.5839 0.7375 C 0 0 0 0 0 0 -1.6491 1.8090 0.9321 C 0 0 0 0 0 0 -1.0553 3.0436 0.7637 C 0 0 0 0 0 0 -1.8085 4.1655 0.3842 C 0 0 0 0 0 0 0.2807 2.9437 1.0274 O 0 0 0 0 0 0 0.5665 1.6458 1.3670 C 0 0 0 0 0 0 1.6702 1.2062 1.6680 O 0 0 0 0 0 0 -0.6314 0.9493 1.3066 N 0 0 0 0 0 0 -0.6969 -0.0365 1.5057 H 0 0 0 0 0 0 -7.0816 2.3542 8.5834 H 0 0 0 0 0 0 -5.7833 0.9538 6.9885 H 0 0 0 0 0 0 -4.1346 2.0062 5.4634 H 0 0 0 0 0 0 -5.0764 5.8786 7.1320 H 0 0 0 0 0 0 -6.7245 4.8158 8.6530 H 0 0 0 0 0 0 -2.8204 3.9058 4.8511 H 0 0 0 0 0 0 -2.8543 5.3366 5.8432 H 0 0 0 0 0 0 -4.7431 6.2575 4.5383 H 0 0 0 0 0 0 -2.4175 5.3336 2.8014 H 0 0 0 0 0 0 -2.4548 6.7745 3.7768 H 0 0 0 0 0 0 -2.9493 7.2818 1.3674 H 0 0 0 0 0 0 -4.2557 7.7526 2.4199 H 0 0 0 0 0 0 -6.3769 6.1482 2.4812 H 0 0 0 0 0 0 -6.3197 4.7393 1.4568 H 0 0 0 0 0 0 -4.5351 3.7273 2.8533 H 0 0 0 0 0 0 -5.8860 4.1775 3.8550 H 0 0 0 0 0 0 -4.8640 2.5967 0.1946 H 0 0 0 0 0 0 -3.4643 0.6073 0.8697 H 0 0 0 0 0 0 -1.3563 5.1370 0.2487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC02404828 > -0.559128 > 0.00010372 > 1 > ZINC02404828-1048 $$$$ ZINC02406133 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.9916 -3.0347 -1.1325 C 0 0 0 0 0 0 -0.2246 -2.0001 -0.5406 O 0 0 0 0 0 0 -0.8906 -0.7443 -0.5877 C 0 0 0 0 0 0 0.0116 0.2648 0.0485 C 0 0 0 0 0 0 -0.1291 1.6035 0.2923 C 0 0 0 0 0 0 1.0923 1.9717 0.8987 C 0 0 0 0 0 0 1.9440 0.9744 1.0549 N 0 0 0 0 0 0 1.2635 -0.0665 0.5245 N 0 0 0 0 0 0 1.6417 -1.0046 0.4752 H 0 0 0 0 0 0 1.4193 3.2423 1.2920 O 0 0 0 0 0 0 0.5874 4.2500 0.8418 C 0 0 0 0 0 0 -0.6107 4.0144 0.2326 C 0 0 0 0 0 0 -1.2166 2.6124 0.0531 C 0 0 1 0 0 0 -1.9096 2.5897 0.8865 H 0 0 0 0 0 0 -1.9673 2.3568 -1.2686 C 0 0 0 0 0 0 -3.2488 1.7233 -1.2967 C 0 0 0 0 0 0 -3.9036 1.2488 -0.1286 C 0 0 0 0 0 0 -5.1675 0.6327 -0.1996 C 0 0 0 0 0 0 -5.8076 0.4725 -1.4391 C 0 0 0 0 0 0 -5.1743 0.9216 -2.6096 C 0 0 0 0 0 0 -3.9059 1.5345 -2.5431 C 0 0 0 0 0 0 -3.2972 1.9499 -3.7385 C 0 0 0 0 0 0 -2.0250 2.5372 -3.7154 C 0 0 0 0 0 0 -1.3455 2.7377 -2.4912 C 0 0 0 0 0 0 -0.0819 3.2893 -2.4298 O 0 0 0 0 0 0 0.5696 3.6630 -3.6348 C 0 0 0 0 0 0 -1.4076 5.0980 -0.2509 C 0 0 0 0 0 0 -2.0330 6.0071 -0.6077 N 0 0 0 0 0 0 1.1347 5.5020 1.0738 N 0 0 0 0 0 0 -0.4455 -3.9763 -1.0736 H 0 0 0 0 0 0 -1.9438 -3.1658 -0.6165 H 0 0 0 0 0 0 -1.1901 -2.8269 -2.1850 H 0 0 0 0 0 0 -1.8375 -0.7943 -0.0491 H 0 0 0 0 0 0 -1.1018 -0.4604 -1.6199 H 0 0 0 0 0 0 -3.4682 1.3186 0.8535 H 0 0 0 0 0 0 -5.6474 0.2817 0.7028 H 0 0 0 0 0 0 -6.7793 0.0030 -1.4931 H 0 0 0 0 0 0 -5.6678 0.7899 -3.5617 H 0 0 0 0 0 0 -3.7979 1.8086 -4.6851 H 0 0 0 0 0 0 -1.5920 2.8255 -4.6604 H 0 0 0 0 0 0 1.5533 4.0682 -3.3976 H 0 0 0 0 0 0 0.7175 2.8051 -4.2919 H 0 0 0 0 0 0 0.0141 4.4378 -4.1649 H 0 0 0 0 0 0 2.0635 5.5881 1.4647 H 0 0 0 0 0 0 0.7244 6.3604 0.7293 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02406133 > 13_R_5_12_15_14 > 54.9801 > 9.39331e-05 > 1 > 13_R_5_12_15_14 > 13_R_5_12_15_14 > ZINC02406133-1049 $$$$ ZINC02406134 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.1182 1.0214 -5.2352 C 0 0 0 0 0 0 0.3899 0.1262 -4.4123 O 0 0 0 0 0 0 0.5048 0.4515 -3.0325 C 0 0 0 0 0 0 -0.3085 -0.5444 -2.2687 C 0 0 0 0 0 0 -0.5330 -0.7197 -0.9307 C 0 0 0 0 0 0 -1.4113 -1.8244 -0.8722 C 0 0 0 0 0 0 -1.7202 -2.3361 -2.0499 N 0 0 0 0 0 0 -1.0350 -1.5352 -2.8967 N 0 0 0 0 0 0 -1.0581 -1.6485 -3.9027 H 0 0 0 0 0 0 -1.9381 -2.3455 0.2797 O 0 0 0 0 0 0 -1.7776 -1.5816 1.4203 C 0 0 0 0 0 0 -0.9644 -0.4874 1.4792 C 0 0 0 0 0 0 -0.0673 -0.0263 0.3185 C 0 0 2 0 0 0 0.8828 -0.4493 0.6244 H 0 0 0 0 0 0 0.0679 1.4966 0.1229 C 0 0 0 0 0 0 1.3378 2.1194 -0.0866 C 0 0 0 0 0 0 2.5536 1.3892 -0.1712 C 0 0 0 0 0 0 3.7841 2.0418 -0.3756 C 0 0 0 0 0 0 3.8310 3.4393 -0.5036 C 0 0 0 0 0 0 2.6406 4.1819 -0.4367 C 0 0 0 0 0 0 1.4054 3.5313 -0.2373 C 0 0 0 0 0 0 0.2359 4.3078 -0.1981 C 0 0 0 0 0 0 -1.0129 3.6946 -0.0300 C 0 0 0 0 0 0 -1.1128 2.2918 0.1218 C 0 0 0 0 0 0 -2.3258 1.6491 0.2642 O 0 0 0 0 0 0 -3.5212 2.4151 0.2487 C 0 0 0 0 0 0 -0.8732 0.2887 2.6760 C 0 0 0 0 0 0 -0.8112 0.8767 3.6737 N 0 0 0 0 0 0 -2.5526 -2.0599 2.4651 N 0 0 0 0 0 0 1.0034 0.7352 -6.2807 H 0 0 0 0 0 0 0.7547 2.0441 -5.1252 H 0 0 0 0 0 0 2.1825 1.0012 -4.9964 H 0 0 0 0 0 0 0.1353 1.4608 -2.8441 H 0 0 0 0 0 0 1.5474 0.4074 -2.7158 H 0 0 0 0 0 0 2.5955 0.3157 -0.1018 H 0 0 0 0 0 0 4.6964 1.4656 -0.4343 H 0 0 0 0 0 0 4.7760 3.9404 -0.6568 H 0 0 0 0 0 0 2.6810 5.2564 -0.5427 H 0 0 0 0 0 0 0.2879 5.3809 -0.3101 H 0 0 0 0 0 0 -1.8837 4.3312 -0.0221 H 0 0 0 0 0 0 -3.5491 3.1276 1.0742 H 0 0 0 0 0 0 -3.6436 2.9458 -0.6964 H 0 0 0 0 0 0 -4.3746 1.7468 0.3627 H 0 0 0 0 0 0 -3.1862 -2.8342 2.3170 H 0 0 0 0 0 0 -2.6481 -1.5805 3.3510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02406134 > 13_S_5_12_15_14 > 54.9801 > 0.000131126 > 1 > 13_S_5_12_15_14 > 13_S_5_12_15_14 > ZINC02406134-1050 $$$$ ZINC02412977 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.9505 13.3741 -0.7052 C 0 0 0 0 0 0 1.0160 12.3243 -0.5032 O 0 0 0 0 0 0 -0.2981 12.6580 -0.2450 C 0 0 0 0 0 0 -0.7756 13.9928 -0.1749 C 0 0 0 0 0 0 -2.1322 14.2644 0.0927 C 0 0 0 0 0 0 -3.0391 13.2090 0.2954 C 0 0 0 0 0 0 -2.5774 11.8848 0.2282 C 0 0 0 0 0 0 -1.1988 11.5826 -0.0430 C 0 0 0 0 0 0 -1.1131 10.1543 -0.0323 C 0 0 0 0 0 0 -2.3243 9.6344 0.2211 C 0 0 0 0 0 0 -3.2300 10.6638 0.3827 N 0 0 0 0 0 0 -4.2043 10.4892 0.5846 H 0 0 0 0 0 0 -2.5749 8.1959 0.2995 C 0 0 0 0 0 0 -3.7167 7.7847 0.5304 O 0 0 0 0 0 0 -1.4671 7.4136 0.0805 N 0 0 0 0 0 0 -0.1983 7.9197 -0.1718 C 0 0 0 0 0 0 0.7843 7.2026 -0.3584 O 0 0 0 0 0 0 -0.0407 9.2660 -0.2299 N 0 0 0 0 0 0 0.8775 9.6456 -0.4155 H 0 0 0 0 0 0 -1.6206 6.0514 0.2125 N 0 0 0 0 0 0 -1.7805 5.3376 -0.8508 C 0 0 0 0 0 0 -1.9550 3.8788 -0.8012 C 0 0 0 0 0 0 -1.9566 3.1702 0.4230 C 0 0 0 0 0 0 -2.1268 1.7717 0.4361 C 0 0 0 0 0 0 -2.2969 1.0693 -0.7720 C 0 0 0 0 0 0 -2.2964 1.7686 -1.9948 C 0 0 0 0 0 0 -2.1260 3.1660 -2.0077 C 0 0 0 0 0 0 -2.4605 1.1016 -3.1726 O 0 0 0 0 0 0 1.6850 13.9830 -1.5705 H 0 0 0 0 0 0 2.0306 14.0116 0.1762 H 0 0 0 0 0 0 2.9357 12.9473 -0.8932 H 0 0 0 0 0 0 -0.1163 14.8345 -0.3239 H 0 0 0 0 0 0 -2.4757 15.2884 0.1421 H 0 0 0 0 0 0 -4.0786 13.4179 0.5005 H 0 0 0 0 0 0 -1.7878 5.8184 -1.8307 H 0 0 0 0 0 0 -1.8269 3.6950 1.3593 H 0 0 0 0 0 0 -2.1263 1.2389 1.3758 H 0 0 0 0 0 0 -2.4264 -0.0028 -0.7472 H 0 0 0 0 0 0 -2.1272 3.6870 -2.9544 H 0 0 0 0 0 0 -2.5591 0.1674 -3.0731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC02412977 > 36.9244 > 0.000100883 > 1 > ZINC02412977-1051 $$$$ ZINC02414821 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.8214 -0.3482 1.3025 C 0 0 0 0 0 0 -0.4232 -0.7814 1.2725 N 0 0 0 0 0 0 -0.2390 -2.1101 1.4460 C 0 0 0 0 0 0 -0.6259 -2.7348 2.6529 C 0 0 0 0 0 0 -0.4509 -4.1215 2.8235 C 0 0 0 0 0 0 0.1105 -4.8941 1.7904 C 0 0 0 0 0 0 0.4967 -4.2803 0.5829 C 0 0 0 0 0 0 0.3189 -2.8937 0.4116 C 0 0 0 0 0 0 0.2756 -6.2348 1.9691 O 0 0 0 0 0 0 0.6028 0.1707 1.1733 C 0 0 0 0 0 0 1.8575 -0.1009 1.2029 N 0 0 0 0 0 0 2.6070 1.0568 1.0810 C 0 0 0 0 0 0 3.8372 1.0454 1.0709 O 0 0 0 0 0 0 1.8155 2.2864 0.9654 C 0 0 0 0 0 0 2.3800 3.5047 0.8118 C 0 0 0 0 0 0 1.7124 4.8157 0.7261 C 0 0 0 0 0 0 0.5366 5.1198 1.4481 C 0 0 0 0 0 0 -0.0760 6.3794 1.3156 C 0 0 0 0 0 0 0.4831 7.3413 0.4576 C 0 0 0 0 0 0 1.6538 7.0655 -0.2730 C 0 0 0 0 0 0 2.2631 5.7940 -0.1308 C 0 0 0 0 0 0 2.1241 8.0752 -1.0879 O 0 0 0 0 0 0 3.3053 7.8301 -1.8372 C 0 0 0 0 0 0 -0.0986 8.5630 0.3184 O 0 0 0 0 0 0 0.1055 1.8789 0.9929 S 0 0 0 0 0 0 -2.5081 -1.1948 1.3527 H 0 0 0 0 0 0 -2.0135 0.2826 2.1713 H 0 0 0 0 0 0 -2.0755 0.2101 0.4007 H 0 0 0 0 0 0 -1.0526 -2.1516 3.4554 H 0 0 0 0 0 0 -0.7448 -4.5931 3.7499 H 0 0 0 0 0 0 0.9309 -4.8592 -0.2184 H 0 0 0 0 0 0 0.6210 -2.4277 -0.5150 H 0 0 0 0 0 0 0.6975 -6.6671 1.2430 H 0 0 0 0 0 0 3.4603 3.5567 0.8001 H 0 0 0 0 0 0 0.1036 4.4021 2.1275 H 0 0 0 0 0 0 -0.9714 6.6103 1.8735 H 0 0 0 0 0 0 3.1575 5.5441 -0.6799 H 0 0 0 0 0 0 4.1552 7.6228 -1.1855 H 0 0 0 0 0 0 3.1714 7.0001 -2.5324 H 0 0 0 0 0 0 3.5495 8.7150 -2.4248 H 0 0 0 0 0 0 0.4187 9.0695 -0.2933 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02414821 > 3.52964 > 7.03162e-05 > 1 > ZINC02414821-1052 $$$$ ZINC02425992 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 -6.3005 4.8694 2.2674 C 0 0 0 0 0 0 -5.9808 4.6406 0.7856 C 0 0 0 0 0 0 -4.5087 4.8402 0.4903 C 0 0 0 0 0 0 -3.7382 3.7545 0.6242 N 0 0 0 0 0 0 -2.4369 3.9778 0.4106 C 0 0 0 0 0 0 -1.2638 3.1167 0.4394 C 0 0 0 0 0 0 -0.9972 1.7508 0.6868 C 0 0 0 0 0 0 0.3212 1.2481 0.6236 C 0 0 0 0 0 0 1.4001 2.1030 0.3115 C 0 0 0 0 0 0 1.1673 3.4693 0.0602 C 0 0 0 0 0 0 -0.1501 3.9517 0.1275 C 0 0 0 0 0 0 -0.5759 5.2482 -0.0840 O 0 0 0 0 0 0 -1.9458 5.2653 0.0841 C 0 0 0 0 0 0 -2.8437 6.3229 -0.0167 C 0 0 0 0 0 0 -4.1451 6.0906 0.2028 N 0 0 0 0 0 0 -2.4073 7.5599 -0.3114 N 0 0 0 0 0 0 -2.9364 8.7974 -0.3080 C 0 0 0 0 0 0 -2.1137 9.8874 0.0952 C 0 0 0 0 0 0 -2.6066 11.2150 0.1088 C 0 0 0 0 0 0 -3.9362 11.4017 -0.2979 C 0 0 0 0 0 0 -4.7319 10.3558 -0.6957 C 0 0 0 0 0 0 -4.2738 9.0306 -0.7215 C 0 0 0 0 0 0 -6.0556 10.9187 -1.0523 C 0 0 0 0 0 0 -7.0324 10.2949 -1.4561 O 0 0 0 0 0 0 -5.9561 12.2435 -0.8434 N 0 0 0 0 0 0 -4.7504 12.6382 -0.3985 C 0 0 0 0 0 0 -4.3831 13.7779 -0.1287 O 0 0 0 0 0 0 -5.7375 4.1777 2.8944 H 0 0 0 0 0 0 -6.0353 5.8839 2.5663 H 0 0 0 0 0 0 -7.3613 4.7229 2.4671 H 0 0 0 0 0 0 -6.5658 5.3225 0.1673 H 0 0 0 0 0 0 -6.2717 3.6315 0.4916 H 0 0 0 0 0 0 -1.8212 1.0945 0.9259 H 0 0 0 0 0 0 0.5042 0.2004 0.8158 H 0 0 0 0 0 0 2.4054 1.7096 0.2652 H 0 0 0 0 0 0 1.9827 4.1355 -0.1798 H 0 0 0 0 0 0 -1.4005 7.5442 -0.3529 H 0 0 0 0 0 0 -1.0939 9.7133 0.4068 H 0 0 0 0 0 0 -1.9935 12.0495 0.4180 H 0 0 0 0 0 0 -4.9276 8.2324 -1.0441 H 0 0 0 0 0 0 -6.7144 12.8795 -1.0060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 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 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 M END > ZINC02425992 > -89.4738 > 7.29969e-05 > 1 > ZINC02425992-1053 $$$$ ZINC02432791 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.2853 9.7814 -5.0933 C 0 0 0 0 0 0 2.9260 9.1223 -3.7574 C 0 0 0 0 0 0 1.5890 8.3623 -3.8228 C 0 0 0 0 0 0 1.2177 7.7571 -2.5433 N 0 0 0 0 0 0 1.1847 6.2753 -2.3699 C 0 0 2 0 0 0 0.5476 5.8366 -3.1394 H 0 0 0 0 0 0 0.5554 6.1831 -1.0195 C 0 0 0 0 0 0 0.0389 5.3022 -0.0258 C 0 0 0 0 0 0 -0.4754 6.0121 0.9963 N 0 0 0 0 0 0 -0.6091 8.1015 1.2533 H 0 0 0 0 0 0 -0.3014 7.3275 0.6777 N 0 0 0 0 0 0 0.3119 7.3955 -0.5383 C 0 0 0 0 0 0 0.7185 8.4247 -1.4719 C 0 0 0 0 0 0 0.5788 9.6360 -1.3136 O 0 0 0 0 0 0 -0.0349 3.8405 -0.0226 C 0 0 0 0 0 0 -1.3087 3.2401 -0.1157 C 0 0 0 0 0 0 -1.4440 1.8386 -0.1424 C 0 0 0 0 0 0 -0.2993 1.0235 -0.0717 C 0 0 0 0 0 0 0.9748 1.6120 0.0336 C 0 0 0 0 0 0 1.1139 3.0133 0.0630 C 0 0 0 0 0 0 2.3732 3.5260 0.1879 O 0 0 0 0 0 0 2.5534 5.6064 -2.3658 C 0 0 0 0 0 0 3.6798 6.2402 -1.7942 C 0 0 0 0 0 0 4.9301 5.5954 -1.7943 C 0 0 0 0 0 0 5.0526 4.3081 -2.3448 C 0 0 0 0 0 0 3.9381 3.6460 -2.8934 C 0 0 0 0 0 0 2.6874 4.3104 -2.9096 C 0 0 0 0 0 0 4.1517 2.3753 -3.3852 O 0 0 0 0 0 0 3.0095 1.5767 -3.6584 C 0 0 0 0 0 0 6.2538 3.6701 -2.3456 O 0 0 0 0 0 0 3.3799 9.0406 -5.8880 H 0 0 0 0 0 0 2.5263 10.5039 -5.3950 H 0 0 0 0 0 0 4.2356 10.3115 -5.0213 H 0 0 0 0 0 0 2.8829 9.8903 -2.9834 H 0 0 0 0 0 0 3.7302 8.4429 -3.4757 H 0 0 0 0 0 0 1.6441 7.5849 -4.5858 H 0 0 0 0 0 0 0.7916 9.0408 -4.1314 H 0 0 0 0 0 0 -2.1876 3.8668 -0.1639 H 0 0 0 0 0 0 -2.4251 1.3908 -0.2117 H 0 0 0 0 0 0 -0.3970 -0.0522 -0.0866 H 0 0 0 0 0 0 1.8530 0.9862 0.1015 H 0 0 0 0 0 0 2.4065 4.4708 0.2135 H 0 0 0 0 0 0 3.5984 7.2229 -1.3537 H 0 0 0 0 0 0 5.7948 6.0811 -1.3660 H 0 0 0 0 0 0 1.8131 3.8314 -3.3217 H 0 0 0 0 0 0 2.3482 1.5139 -2.7924 H 0 0 0 0 0 0 2.4508 1.9615 -4.5122 H 0 0 0 0 0 0 3.3280 0.5636 -3.9034 H 0 0 0 0 0 0 6.1259 2.8068 -2.7152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02432791 > 5_S_4_7_22_6 > 42.8735 > 9.28504e-05 > 1 > 5_S_4_7_22_6 > 5_S_4_7_22_6 > ZINC02432791-1054 $$$$ ZINC02432793 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 3.9138 2.2598 -2.9062 C 0 0 0 0 0 0 2.7962 2.6073 -1.9170 C 0 0 0 0 0 0 2.4243 1.4166 -1.0152 C 0 0 0 0 0 0 1.3848 1.7463 -0.0395 N 0 0 0 0 0 0 0.0302 1.1245 -0.1149 C 0 0 1 0 0 0 0.1345 0.0390 -0.1456 H 0 0 0 0 0 0 -0.5419 1.5906 1.1810 C 0 0 0 0 0 0 -1.7032 1.5971 2.0053 C 0 0 0 0 0 0 -1.4759 2.3342 3.1109 N 0 0 0 0 0 0 0.2475 3.4107 3.6813 H 0 0 0 0 0 0 -0.2002 2.8091 3.0011 N 0 0 0 0 0 0 0.3272 2.3540 1.8285 C 0 0 0 0 0 0 1.5694 2.4721 1.0936 C 0 0 0 0 0 0 2.5724 3.0768 1.4682 O 0 0 0 0 0 0 -3.0011 0.9526 1.7795 C 0 0 0 0 0 0 -4.1757 1.7159 1.9548 C 0 0 0 0 0 0 -5.4423 1.1597 1.6914 C 0 0 0 0 0 0 -5.5447 -0.1719 1.2487 C 0 0 0 0 0 0 -4.3816 -0.9463 1.0807 C 0 0 0 0 0 0 -3.1138 -0.3947 1.3494 C 0 0 0 0 0 0 -2.0177 -1.1981 1.2048 O 0 0 0 0 0 0 -0.8446 1.6042 -1.2671 C 0 0 0 0 0 0 -0.7633 2.9275 -1.7555 C 0 0 0 0 0 0 -1.5999 3.3464 -2.8063 C 0 0 0 0 0 0 -2.5315 2.4500 -3.3579 C 0 0 0 0 0 0 -2.6475 1.1345 -2.8706 C 0 0 0 0 0 0 -1.7928 0.7172 -1.8213 C 0 0 0 0 0 0 -3.6043 0.3371 -3.4641 O 0 0 0 0 0 0 -3.8460 -0.9413 -2.8941 C 0 0 0 0 0 0 -3.3505 2.8420 -4.3708 O 0 0 0 0 0 0 4.8247 1.9622 -2.3857 H 0 0 0 0 0 0 3.6198 1.4418 -3.5648 H 0 0 0 0 0 0 4.1574 3.1178 -3.5336 H 0 0 0 0 0 0 1.9233 2.9389 -2.4790 H 0 0 0 0 0 0 3.1133 3.4548 -1.3071 H 0 0 0 0 0 0 3.3082 1.0685 -0.4778 H 0 0 0 0 0 0 2.0882 0.5804 -1.6297 H 0 0 0 0 0 0 -4.0972 2.7423 2.2838 H 0 0 0 0 0 0 -6.3327 1.7573 1.8252 H 0 0 0 0 0 0 -6.5145 -0.6017 1.0448 H 0 0 0 0 0 0 -4.4635 -1.9728 0.7542 H 0 0 0 0 0 0 -1.3021 -0.9136 1.7542 H 0 0 0 0 0 0 -0.0677 3.6336 -1.3271 H 0 0 0 0 0 0 -1.5356 4.3561 -3.1845 H 0 0 0 0 0 0 -1.8573 -0.2816 -1.4171 H 0 0 0 0 0 0 -4.6656 -1.4244 -3.4257 H 0 0 0 0 0 0 -2.9718 -1.5880 -2.9791 H 0 0 0 0 0 0 -4.1356 -0.8616 -1.8455 H 0 0 0 0 0 0 -3.9115 2.1111 -4.5931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02432793 > 5_R_4_7_22_6 > 41.1964 > 8.1533e-05 > 1 > 5_R_4_7_22_6 > 5_R_4_7_22_6 > ZINC02432793-1055 $$$$ ZINC02433720 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -7.0974 -1.7492 -7.7959 C 0 0 0 0 0 0 -6.2864 -1.6657 -6.6364 O 0 0 0 0 0 0 -6.6258 -0.5661 -5.8104 C 0 0 0 0 0 0 -5.7002 -0.5745 -4.5900 C 0 0 0 0 0 0 -5.9746 0.5996 -3.6335 C 0 0 0 0 0 0 -5.0919 0.5798 -2.4679 N 0 0 0 0 0 0 -3.9136 1.4879 -2.3742 C 0 0 1 0 0 0 -4.2631 2.5198 -2.4119 H 0 0 0 0 0 0 -3.4206 1.1314 -1.0076 C 0 0 0 0 0 0 -2.4105 1.3757 -0.0303 C 0 0 0 0 0 0 -2.6203 0.5769 1.0411 N 0 0 0 0 0 0 -4.1421 -0.8388 1.3979 H 0 0 0 0 0 0 -3.7408 -0.1530 0.7718 N 0 0 0 0 0 0 -4.1915 0.1987 -0.4648 C 0 0 0 0 0 0 -5.2685 -0.1765 -1.3556 C 0 0 0 0 0 0 -6.1464 -1.0054 -1.1190 O 0 0 0 0 0 0 -1.2448 2.2763 -0.0725 C 0 0 0 0 0 0 -0.0483 1.8594 0.5555 C 0 0 0 0 0 0 1.1086 2.6604 0.5215 C 0 0 0 0 0 0 1.0834 3.8969 -0.1467 C 0 0 0 0 0 0 -0.0992 4.3298 -0.7735 C 0 0 0 0 0 0 -1.2616 3.5312 -0.7384 C 0 0 0 0 0 0 -2.3887 4.0104 -1.3437 O 0 0 0 0 0 0 -2.8562 1.2275 -3.4434 C 0 0 0 0 0 0 -2.2116 -0.0286 -3.5248 C 0 0 0 0 0 0 -1.2396 -0.2688 -4.5149 C 0 0 0 0 0 0 -0.9044 0.7451 -5.4319 C 0 0 0 0 0 0 -1.5428 1.9978 -5.3570 C 0 0 0 0 0 0 -2.5154 2.2405 -4.3683 C 0 0 0 0 0 0 -3.1249 3.4498 -4.3237 F 0 0 0 0 0 0 -8.1488 -1.8759 -7.5347 H 0 0 0 0 0 0 -6.9951 -0.8570 -8.4151 H 0 0 0 0 0 0 -6.7943 -2.6089 -8.3936 H 0 0 0 0 0 0 -7.6675 -0.6402 -5.4935 H 0 0 0 0 0 0 -6.5115 0.3675 -6.3638 H 0 0 0 0 0 0 -4.6660 -0.5413 -4.9334 H 0 0 0 0 0 0 -5.8195 -1.5210 -4.0607 H 0 0 0 0 0 0 -7.0116 0.5700 -3.2944 H 0 0 0 0 0 0 -5.8486 1.5462 -4.1605 H 0 0 0 0 0 0 -0.0194 0.9076 1.0663 H 0 0 0 0 0 0 2.0128 2.3232 1.0076 H 0 0 0 0 0 0 1.9691 4.5147 -0.1746 H 0 0 0 0 0 0 -0.1045 5.2859 -1.2753 H 0 0 0 0 0 0 -2.2472 4.8038 -1.8367 H 0 0 0 0 0 0 -2.4584 -0.8124 -2.8235 H 0 0 0 0 0 0 -0.7505 -1.2312 -4.5691 H 0 0 0 0 0 0 -0.1587 0.5626 -6.1920 H 0 0 0 0 0 0 -1.2903 2.7777 -6.0597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 M END > ZINC02433720 > 7_S_6_24_9_8 > 51.2754 > 9.56016e-05 > 1 > 7_S_6_24_9_8 > 7_S_6_24_9_8 > ZINC02433720-1056 $$$$ ZINC02437100 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8782 12.4930 2.6251 C 0 0 0 0 0 0 5.5018 11.1767 2.2486 O 0 0 0 0 0 0 4.1673 10.9168 2.0263 C 0 0 0 0 0 0 3.1402 11.8844 2.1314 C 0 0 0 0 0 0 1.8007 11.5337 1.8793 C 0 0 0 0 0 0 1.4583 10.2078 1.5204 C 0 0 0 0 0 0 2.4783 9.2371 1.4236 C 0 0 0 0 0 0 3.8248 9.5981 1.6701 C 0 0 0 0 0 0 2.0479 7.9357 1.0536 N 0 0 0 0 0 0 2.7222 6.7770 0.9923 C 0 0 0 0 0 0 3.8835 6.6223 1.3637 O 0 0 0 0 0 0 1.9386 5.6191 0.5075 C 0 0 0 0 0 0 2.2599 4.3113 0.7205 C 0 0 0 0 0 0 1.2113 3.5896 0.0680 C 0 0 0 0 0 0 0.3312 4.4236 -0.5028 N 0 0 0 0 0 0 0.3317 6.4951 -0.5926 H 0 0 0 0 0 0 0.7842 5.6648 -0.2345 N 0 0 0 0 0 0 1.0384 2.1218 -0.0255 C 0 0 0 0 0 0 2.1069 1.2924 0.3911 C 0 0 0 0 0 0 2.0054 -0.1114 0.3408 C 0 0 0 0 0 0 0.8250 -0.7133 -0.1283 C 0 0 0 0 0 0 -0.2489 0.0917 -0.5473 C 0 0 0 0 0 0 -0.1494 1.4958 -0.5001 C 0 0 0 0 0 0 -1.2237 2.2224 -0.9219 O 0 0 0 0 0 0 0.1699 9.7893 1.2485 O 0 0 0 0 0 0 -0.8844 10.7317 1.3883 C 0 0 0 0 0 0 5.6250 13.2172 1.8497 H 0 0 0 0 0 0 5.4095 12.7886 3.5647 H 0 0 0 0 0 0 6.9579 12.5302 2.7700 H 0 0 0 0 0 0 3.3545 12.9070 2.4010 H 0 0 0 0 0 0 1.0537 12.3070 1.9668 H 0 0 0 0 0 0 4.6261 8.8796 1.5906 H 0 0 0 0 0 0 1.0619 7.8878 0.8574 H 0 0 0 0 0 0 3.1150 3.9416 1.2663 H 0 0 0 0 0 0 3.0253 1.7289 0.7525 H 0 0 0 0 0 0 2.8342 -0.7257 0.6623 H 0 0 0 0 0 0 0.7411 -1.7894 -0.1688 H 0 0 0 0 0 0 -1.1570 -0.3681 -0.9093 H 0 0 0 0 0 0 -0.9822 3.1475 -0.8949 H 0 0 0 0 0 0 -0.9439 11.1161 2.4076 H 0 0 0 0 0 0 -0.7697 11.5647 0.6934 H 0 0 0 0 0 0 -1.8342 10.2460 1.1648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 34 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02437100 > 17.1013 > 9.5092e-05 > 1 > ZINC02437100-1057 $$$$ ZINC02438586 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.2065 1.0029 0.1992 C 0 0 0 0 0 0 -0.6517 1.4759 1.2228 O 0 0 0 0 0 0 -0.0579 1.4073 2.5083 C 0 0 0 0 0 0 -1.0607 1.9047 3.5576 C 0 0 0 0 0 0 -2.3351 1.1874 3.4964 N 0 0 0 0 0 0 -2.5547 -0.0897 4.2372 C 0 0 1 0 0 0 -2.3211 0.0590 5.2923 H 0 0 0 0 0 0 -4.0180 -0.2691 4.0107 C 0 0 0 0 0 0 -5.1317 -1.1287 4.2304 C 0 0 0 0 0 0 -6.2261 -0.6261 3.6236 N 0 0 0 0 0 0 -6.4329 1.1209 2.4562 H 0 0 0 0 0 0 -5.8276 0.5265 3.0086 N 0 0 0 0 0 0 -4.4967 0.7036 3.2484 C 0 0 0 0 0 0 -3.4632 1.6580 2.9050 C 0 0 0 0 0 0 -3.6328 2.6961 2.2674 O 0 0 0 0 0 0 -5.1863 -2.3956 4.9670 C 0 0 0 0 0 0 -5.8218 -3.5034 4.3654 C 0 0 0 0 0 0 -5.8400 -4.7580 5.0048 C 0 0 0 0 0 0 -5.2166 -4.9154 6.2564 C 0 0 0 0 0 0 -4.5895 -3.8155 6.8712 C 0 0 0 0 0 0 -4.5801 -2.5566 6.2396 C 0 0 0 0 0 0 -4.0007 -1.5082 6.8979 O 0 0 0 0 0 0 -1.8046 -1.2978 3.6902 C 0 0 0 0 0 0 -1.6870 -1.5212 2.3011 C 0 0 0 0 0 0 -1.0094 -2.6577 1.8238 C 0 0 0 0 0 0 -0.4561 -3.5840 2.7283 C 0 0 0 0 0 0 -0.5811 -3.3822 4.1250 C 0 0 0 0 0 0 -1.2581 -2.2374 4.5890 C 0 0 0 0 0 0 -0.0797 -4.2381 5.0807 O 0 0 0 0 0 0 0.5285 -5.4447 4.6455 C 0 0 0 0 0 0 0.4708 -0.0435 0.3583 H 0 0 0 0 0 0 1.1228 1.5923 0.1473 H 0 0 0 0 0 0 -0.2972 1.0789 -0.7644 H 0 0 0 0 0 0 0.2579 0.3881 2.7330 H 0 0 0 0 0 0 0.8386 2.0286 2.5362 H 0 0 0 0 0 0 -0.6349 1.7967 4.5552 H 0 0 0 0 0 0 -1.2336 2.9727 3.4134 H 0 0 0 0 0 0 -6.2874 -3.3863 3.3972 H 0 0 0 0 0 0 -6.3254 -5.5990 4.5309 H 0 0 0 0 0 0 -5.2233 -5.8767 6.7488 H 0 0 0 0 0 0 -4.1217 -3.9351 7.8375 H 0 0 0 0 0 0 -4.3276 -0.6777 6.5868 H 0 0 0 0 0 0 -2.1136 -0.8223 1.5954 H 0 0 0 0 0 0 -0.9187 -2.8223 0.7601 H 0 0 0 0 0 0 0.0542 -4.4449 2.3251 H 0 0 0 0 0 0 -1.3680 -2.0929 5.6546 H 0 0 0 0 0 0 0.8344 -6.0268 5.5147 H 0 0 0 0 0 0 -0.1664 -6.0556 4.0676 H 0 0 0 0 0 0 1.4208 -5.2484 4.0497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC02438586 > 6_R_5_8_23_7 > 41.3803 > 9.2627e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02438586-1058 $$$$ ZINC02441614 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 12.8603 -5.0652 -3.3617 C 0 0 0 0 0 0 12.8234 -4.0747 -2.2165 C 0 0 0 0 0 0 14.0061 -3.7401 -1.5298 C 0 0 0 0 0 0 13.9651 -2.8133 -0.4724 C 0 0 0 0 0 0 12.7483 -2.2146 -0.0923 C 0 0 0 0 0 0 11.5469 -2.5494 -0.7714 C 0 0 0 0 0 0 11.6043 -3.4782 -1.8355 C 0 0 0 0 0 0 10.2427 -1.9828 -0.3936 C 0 0 0 0 0 0 9.7578 -1.6677 0.9136 C 0 0 0 0 0 0 8.5067 -1.1785 0.6800 C 0 0 0 0 0 0 8.2798 -1.1979 -0.6741 N 0 0 0 0 0 0 9.3420 -1.6970 -1.3375 N 0 0 0 0 0 0 7.4581 -0.8589 -1.1539 H 0 0 0 0 0 0 7.5705 -0.7104 1.7241 C 0 0 0 0 0 0 7.9651 -0.4577 2.8599 O 0 0 0 0 0 0 6.2835 -0.6210 1.3742 N 0 0 0 0 0 0 5.2297 -0.1886 2.2761 C 0 0 0 0 0 0 3.8673 -0.3481 1.6307 C 0 0 0 0 0 0 3.4322 -1.6319 1.2058 C 0 0 0 0 0 0 2.1701 -1.8003 0.5914 C 0 0 0 0 0 0 1.3698 -0.6604 0.4182 C 0 0 0 0 0 0 1.7883 0.5875 0.8305 C 0 0 0 0 0 0 3.0360 0.7827 1.4436 C 0 0 0 0 0 0 0.8310 1.5055 0.5452 O 0 0 0 0 0 0 -0.2172 0.7917 -0.0596 C 0 0 0 0 0 0 0.1362 -0.5657 -0.1384 O 0 0 0 0 0 0 12.7794 -1.3002 0.9231 O 0 0 0 0 0 0 13.0061 -4.5411 -4.3065 H 0 0 0 0 0 0 13.6745 -5.7792 -3.2348 H 0 0 0 0 0 0 11.9272 -5.6263 -3.4202 H 0 0 0 0 0 0 14.9488 -4.1859 -1.8114 H 0 0 0 0 0 0 14.8754 -2.5527 0.0474 H 0 0 0 0 0 0 10.6947 -3.7346 -2.3596 H 0 0 0 0 0 0 10.2349 -1.7992 1.8743 H 0 0 0 0 0 0 6.0043 -0.9036 0.4509 H 0 0 0 0 0 0 5.3998 0.8505 2.5645 H 0 0 0 0 0 0 5.2576 -0.7796 3.1940 H 0 0 0 0 0 0 4.0645 -2.4953 1.3579 H 0 0 0 0 0 0 1.8265 -2.7716 0.2672 H 0 0 0 0 0 0 3.3409 1.7705 1.7566 H 0 0 0 0 0 0 -0.3964 1.1825 -1.0620 H 0 0 0 0 0 0 -1.1244 0.8993 0.5364 H 0 0 0 0 0 0 11.9564 -0.8469 1.0319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 12 2 0 0 0 9 34 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02441614 > 17.7778 > 6.92258e-05 > 1 > ZINC02441614-1059 $$$$ ZINC02443543 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.3707 4.3393 2.0463 C 0 0 0 0 0 0 -6.2574 3.9056 2.8135 O 0 0 0 0 0 0 -5.0564 4.5569 2.6397 C 0 0 0 0 0 0 -3.9420 4.0323 3.3226 C 0 0 0 0 0 0 -2.6739 4.6318 3.2046 C 0 0 0 0 0 0 -2.5021 5.7767 2.4010 C 0 0 0 0 0 0 -3.6140 6.3095 1.7126 C 0 0 0 0 0 0 -4.8810 5.7060 1.8296 C 0 0 0 0 0 0 -1.1243 6.4149 2.2837 C 0 0 1 0 0 0 -0.4389 5.9945 3.0212 H 0 0 0 0 0 0 -0.5704 6.2732 0.9027 C 0 0 0 0 0 0 -0.1082 5.3629 -0.0938 C 0 0 0 0 0 0 0.3627 6.0467 -1.1558 N 0 0 0 0 0 0 0.5028 8.1272 -1.4677 H 0 0 0 0 0 0 0.2175 7.3696 -0.8601 N 0 0 0 0 0 0 -0.3289 7.4712 0.3840 C 0 0 0 0 0 0 -0.6946 8.5305 1.2999 C 0 0 0 0 0 0 -0.6142 9.7368 1.0716 O 0 0 0 0 0 0 -1.1494 7.9012 2.4102 N 0 0 0 0 0 0 -1.6500 8.5829 3.6067 C 0 0 0 0 0 0 -1.1862 7.9206 4.9133 C 0 0 0 0 0 0 0.2258 7.9250 4.9655 O 0 0 0 0 0 0 -0.0330 3.8991 -0.0782 C 0 0 0 0 0 0 1.2409 3.3050 -0.2129 C 0 0 0 0 0 0 1.3905 1.9049 -0.2068 C 0 0 0 0 0 0 0.2582 1.0817 -0.0713 C 0 0 0 0 0 0 -1.0179 1.6615 0.0537 C 0 0 0 0 0 0 -1.1717 3.0619 0.0519 C 0 0 0 0 0 0 -2.4397 3.5571 0.1590 O 0 0 0 0 0 0 -8.2244 3.6948 2.2555 H 0 0 0 0 0 0 -7.6577 5.3598 2.3030 H 0 0 0 0 0 0 -7.1662 4.2783 0.9765 H 0 0 0 0 0 0 -4.0634 3.1513 3.9359 H 0 0 0 0 0 0 -1.8340 4.1990 3.7288 H 0 0 0 0 0 0 -3.5036 7.1831 1.0863 H 0 0 0 0 0 0 -5.7047 6.1435 1.2867 H 0 0 0 0 0 0 -1.3330 9.6277 3.6020 H 0 0 0 0 0 0 -2.7395 8.5944 3.5651 H 0 0 0 0 0 0 -1.5747 8.4801 5.7656 H 0 0 0 0 0 0 -1.5654 6.9021 5.0082 H 0 0 0 0 0 0 0.5068 7.6496 5.8270 H 0 0 0 0 0 0 2.1097 3.9371 -0.3280 H 0 0 0 0 0 0 2.3718 1.4651 -0.3128 H 0 0 0 0 0 0 0.3647 0.0069 -0.0713 H 0 0 0 0 0 0 -1.8884 1.0286 0.1476 H 0 0 0 0 0 0 -2.4844 4.4769 0.3776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02443543 > 9_S_19_11_6_10 > 45.4171 > 3.9527e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02443543-1060 $$$$ ZINC02443546 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 5.8278 0.0771 6.4424 C 0 0 0 0 0 0 6.1402 0.9221 5.3451 O 0 0 0 0 0 0 5.5346 0.6658 4.1345 C 0 0 0 0 0 0 5.8414 1.5360 3.0707 C 0 0 0 0 0 0 5.2692 1.3507 1.7982 C 0 0 0 0 0 0 4.3779 0.2841 1.5649 C 0 0 0 0 0 0 4.0597 -0.5889 2.6291 C 0 0 0 0 0 0 4.6340 -0.4029 3.9019 C 0 0 0 0 0 0 3.7583 0.1217 0.1802 C 0 0 2 0 0 0 4.4310 0.5164 -0.5829 H 0 0 0 0 0 0 2.4117 0.7682 0.1355 C 0 0 0 0 0 0 1.6921 1.9820 0.3330 C 0 0 0 0 0 0 0.3741 1.7702 0.1397 N 0 0 0 0 0 0 -0.6462 -0.0066 -0.3608 H 0 0 0 0 0 0 0.2378 0.4483 -0.1709 N 0 0 0 0 0 0 1.4752 -0.1245 -0.1574 C 0 0 0 0 0 0 2.0497 -1.4367 -0.3663 C 0 0 0 0 0 0 1.4358 -2.4577 -0.6744 O 0 0 0 0 0 0 3.3806 -1.2752 -0.1739 N 0 0 0 0 0 0 4.4020 -2.2942 -0.3956 C 0 0 0 0 0 0 4.6090 -2.5576 -1.8942 C 0 0 0 0 0 0 5.1624 -1.4019 -2.4907 O 0 0 0 0 0 0 2.1931 3.3099 0.7035 C 0 0 0 0 0 0 1.5370 4.0163 1.7351 C 0 0 0 0 0 0 2.0102 5.2715 2.1636 C 0 0 0 0 0 0 3.1506 5.8330 1.5606 C 0 0 0 0 0 0 3.8073 5.1432 0.5245 C 0 0 0 0 0 0 3.3315 3.8914 0.0878 C 0 0 0 0 0 0 3.9851 3.2814 -0.9460 O 0 0 0 0 0 0 6.1221 -0.9548 6.2470 H 0 0 0 0 0 0 6.3745 0.4145 7.3228 H 0 0 0 0 0 0 4.7641 0.1117 6.6817 H 0 0 0 0 0 0 6.5210 2.3592 3.2356 H 0 0 0 0 0 0 5.5144 2.0394 1.0017 H 0 0 0 0 0 0 3.3669 -1.4041 2.4841 H 0 0 0 0 0 0 4.3630 -1.0926 4.6860 H 0 0 0 0 0 0 5.3404 -1.9929 0.0722 H 0 0 0 0 0 0 4.0904 -3.2140 0.1017 H 0 0 0 0 0 0 5.3003 -3.3907 -2.0310 H 0 0 0 0 0 0 3.6765 -2.8324 -2.3906 H 0 0 0 0 0 0 5.3687 -1.5902 -3.3958 H 0 0 0 0 0 0 0.6673 3.5809 2.2059 H 0 0 0 0 0 0 1.5008 5.7988 2.9573 H 0 0 0 0 0 0 3.5194 6.7941 1.8876 H 0 0 0 0 0 0 4.6762 5.5808 0.0550 H 0 0 0 0 0 0 3.4724 2.5929 -1.3420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 23 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 29 46 1 0 0 0 M END > ZINC02443546 > 9_R_19_11_6_10 > 41.8737 > 0.000101247 > 1 > 9_R_19_11_6_10 > 9_R_19_11_6_10 > ZINC02443546-1061 $$$$ ZINC02444459 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.2992 -6.1127 3.9487 C 0 0 0 0 0 0 6.1056 -5.2098 3.7135 C 0 0 0 0 0 0 6.2719 -3.8141 3.6769 C 0 0 0 0 0 0 5.1713 -2.9570 3.4602 C 0 0 0 0 0 0 3.8676 -3.5107 3.2806 C 0 0 0 0 0 0 3.7110 -4.9293 3.3191 C 0 0 0 0 0 0 4.8250 -5.7607 3.5353 C 0 0 0 0 0 0 2.4916 -5.5549 3.1570 O 0 0 0 0 0 0 1.4075 -4.7772 2.8542 C 0 0 0 0 0 0 1.4264 -3.4561 2.7711 C 0 0 0 0 0 0 2.6377 -2.6804 3.0421 C 0 0 0 0 0 0 2.6036 -1.4498 3.0941 O 0 0 0 0 0 0 0.0725 -2.8864 2.4658 C 0 0 2 0 0 0 -0.2473 -2.2510 3.2932 H 0 0 0 0 0 0 -0.7049 -4.1380 2.4645 N 0 0 0 0 0 0 0.0550 -5.2425 2.6631 C 0 0 0 0 0 0 -0.3530 -6.3988 2.7506 O 0 0 0 0 0 0 -2.1719 -4.1312 2.4449 C 0 0 0 0 0 0 -2.7617 -3.9806 1.0331 C 0 0 0 0 0 0 -2.3736 -5.0710 0.2240 O 0 0 0 0 0 0 0.0539 -2.1193 1.1459 C 0 0 0 0 0 0 0.1653 -2.7939 -0.0917 C 0 0 0 0 0 0 0.1579 -2.0687 -1.2983 C 0 0 0 0 0 0 0.0521 -0.6654 -1.2761 C 0 0 0 0 0 0 -0.0400 0.0137 -0.0476 C 0 0 0 0 0 0 -0.0388 -0.7112 1.1606 C 0 0 0 0 0 0 -0.1266 1.3737 -0.0368 O 0 0 0 0 0 0 5.4488 -1.4600 3.4243 C 0 0 0 0 0 0 7.4775 -6.2296 5.0179 H 0 0 0 0 0 0 7.1341 -7.1008 3.5181 H 0 0 0 0 0 0 8.1976 -5.6947 3.4936 H 0 0 0 0 0 0 7.2600 -3.3982 3.8154 H 0 0 0 0 0 0 4.6855 -6.8318 3.5640 H 0 0 0 0 0 0 -2.5595 -5.0422 2.9055 H 0 0 0 0 0 0 -2.5223 -3.3107 3.0714 H 0 0 0 0 0 0 -3.8507 -3.9669 1.0949 H 0 0 0 0 0 0 -2.4695 -3.0390 0.5690 H 0 0 0 0 0 0 -2.7950 -4.9976 -0.6199 H 0 0 0 0 0 0 0.2433 -3.8722 -0.1254 H 0 0 0 0 0 0 0.2361 -2.5883 -2.2420 H 0 0 0 0 0 0 0.0506 -0.1080 -2.2017 H 0 0 0 0 0 0 -0.0985 -0.1902 2.1050 H 0 0 0 0 0 0 -0.0680 1.7494 0.8278 H 0 0 0 0 0 0 4.9209 -0.9512 4.2314 H 0 0 0 0 0 0 6.5109 -1.2433 3.5400 H 0 0 0 0 0 0 5.1308 -1.0309 2.4735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 16 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 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02444459 > 13_R_15_10_21_14 > 20.7579 > 0.000117168 > 1 > 13_R_15_10_21_14 > 13_R_15_10_21_14 > ZINC02444459-1062 $$$$ ZINC02444461 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 1.4900 -0.7116 2.0307 C 0 0 0 0 0 0 0.4869 0.2472 1.4227 C 0 0 0 0 0 0 0.8372 1.5910 1.2033 C 0 0 0 0 0 0 -0.0833 2.4984 0.6358 C 0 0 0 0 0 0 -1.3892 2.0485 0.2732 C 0 0 0 0 0 0 -1.7336 0.6818 0.5013 C 0 0 0 0 0 0 -0.7973 -0.2012 1.0694 C 0 0 0 0 0 0 -2.9689 0.1554 0.1834 O 0 0 0 0 0 0 -3.9233 1.0077 -0.3005 C 0 0 0 0 0 0 -3.7385 2.2985 -0.5299 C 0 0 0 0 0 0 -2.4367 2.9397 -0.3339 C 0 0 0 0 0 0 -2.2462 4.1085 -0.6743 O 0 0 0 0 0 0 -4.9629 2.9520 -1.1009 C 0 0 1 0 0 0 -4.7235 3.3223 -2.0990 H 0 0 0 0 0 0 -5.8332 1.7666 -1.1945 N 0 0 0 0 0 0 -5.2636 0.6466 -0.6937 C 0 0 0 0 0 0 -5.8024 -0.4550 -0.6005 O 0 0 0 0 0 0 -7.1862 1.8183 -1.7622 C 0 0 0 0 0 0 -7.3308 2.8168 -2.9225 C 0 0 0 0 0 0 -6.4968 2.4214 -3.9932 O 0 0 0 0 0 0 -5.5182 4.0734 -0.2232 C 0 0 0 0 0 0 -6.3375 3.7997 0.8968 C 0 0 0 0 0 0 -6.8344 4.8541 1.6867 C 0 0 0 0 0 0 -6.5097 6.1865 1.3702 C 0 0 0 0 0 0 -5.6823 6.4652 0.2675 C 0 0 0 0 0 0 -5.1898 5.4118 -0.5274 C 0 0 0 0 0 0 -5.3592 7.7569 -0.0222 O 0 0 0 0 0 0 0.3818 3.9359 0.4451 C 0 0 0 0 0 0 2.1269 -1.1328 1.2525 H 0 0 0 0 0 0 2.1245 -0.2011 2.7558 H 0 0 0 0 0 0 0.9872 -1.5317 2.5441 H 0 0 0 0 0 0 1.8274 1.9277 1.4767 H 0 0 0 0 0 0 -1.0760 -1.2326 1.2308 H 0 0 0 0 0 0 -7.4844 0.8265 -2.1082 H 0 0 0 0 0 0 -7.8812 2.0810 -0.9643 H 0 0 0 0 0 0 -8.3654 2.8227 -3.2688 H 0 0 0 0 0 0 -7.1001 3.8377 -2.6148 H 0 0 0 0 0 0 -6.6993 2.9473 -4.7540 H 0 0 0 0 0 0 -6.5921 2.7836 1.1628 H 0 0 0 0 0 0 -7.4622 4.6427 2.5401 H 0 0 0 0 0 0 -6.8873 6.9955 1.9788 H 0 0 0 0 0 0 -4.5474 5.6229 -1.3703 H 0 0 0 0 0 0 -4.7088 7.8379 -0.7025 H 0 0 0 0 0 0 0.3783 4.2045 -0.6118 H 0 0 0 0 0 0 -0.2676 4.6268 0.9838 H 0 0 0 0 0 0 1.3956 4.0851 0.8171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 16 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 1 0 0 0 13 15 1 0 0 0 13 21 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC02444461 > 13_S_15_10_21_14 > 18.8977 > 7.17521e-05 > 1 > 13_S_15_10_21_14 > 13_S_15_10_21_14 > ZINC02444461-1063 $$$$ ZINC02447652 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.7109 5.6462 0.6562 C 0 0 0 0 0 0 0.3660 4.1676 0.7372 C 0 0 0 0 0 0 -0.7418 3.7935 1.1213 O 0 0 0 0 0 0 1.3941 3.3813 0.3514 O 0 0 0 0 0 0 1.2707 2.0122 0.3396 C 0 0 0 0 0 0 0.2886 1.3554 -0.4354 C 0 0 0 0 0 0 0.2096 -0.0507 -0.4410 C 0 0 0 0 0 0 1.1187 -0.8269 0.3115 C 0 0 0 0 0 0 2.1037 -0.1649 1.0789 C 0 0 0 0 0 0 2.1824 1.2414 1.0876 C 0 0 0 0 0 0 1.0292 -2.2993 0.3156 C 0 0 0 0 0 0 -0.1566 -2.9374 0.3313 C 0 0 0 0 0 0 2.2523 -2.9477 0.2495 N 0 0 0 0 0 0 2.3839 -4.3319 0.1918 N 0 0 0 0 0 0 3.5788 -4.8912 -0.0378 C 0 0 0 0 0 0 4.5952 -4.2090 -0.1808 O 0 0 0 0 0 0 3.6251 -6.3714 -0.0626 C 0 0 0 0 0 0 4.7396 -7.1456 0.0527 C 0 0 0 0 0 0 4.2521 -8.4436 -0.0271 C 0 0 0 0 0 0 2.9431 -8.5504 -0.1869 N 0 0 0 0 0 0 2.5572 -7.2448 -0.2120 N 0 0 0 0 0 0 1.5948 -6.9832 -0.3655 H 0 0 0 0 0 0 5.3072 -9.4780 0.0788 C 0 0 0 0 0 0 6.6045 -8.6040 0.1360 C 0 0 0 0 0 0 6.2141 -7.0907 0.2280 C 0 0 0 0 0 0 0.9880 5.9131 -0.3632 H 0 0 0 0 0 0 -0.1455 6.2507 0.9541 H 0 0 0 0 0 0 1.5455 5.8746 1.3182 H 0 0 0 0 0 0 -0.4126 1.9304 -1.0226 H 0 0 0 0 0 0 -0.5501 -0.5314 -1.0394 H 0 0 0 0 0 0 2.7996 -0.7329 1.6788 H 0 0 0 0 0 0 2.9423 1.7319 1.6780 H 0 0 0 0 0 0 -0.2422 -4.0119 0.3097 H 0 0 0 0 0 0 -1.0829 -2.3818 0.3714 H 0 0 0 0 0 0 3.1125 -2.4252 0.1067 H 0 0 0 0 0 0 1.5547 -4.8624 0.3981 H 0 0 0 0 0 0 5.1803 -10.0689 0.9859 H 0 0 0 0 0 0 5.3015 -10.1503 -0.7793 H 0 0 0 0 0 0 7.2544 -8.9027 0.9587 H 0 0 0 0 0 0 7.1720 -8.7626 -0.7817 H 0 0 0 0 0 0 6.4895 -6.6713 1.1961 H 0 0 0 0 0 0 6.7059 -6.4991 -0.5451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02447652 > 29.918 > 7.03561e-05 > 1 > ZINC02447652-1064 $$$$ ZINC02455498 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.4116 4.0715 0.6382 C 0 0 0 0 0 0 6.0193 3.4950 0.4953 C 0 0 0 0 0 0 5.4543 3.4065 -0.9064 C 0 0 0 0 0 0 6.0913 3.7789 -1.8979 O 0 0 0 0 0 0 4.2029 2.8863 -0.9665 N 0 0 0 0 0 0 3.4915 2.4559 0.1808 C 0 0 0 0 0 0 4.0077 2.5425 1.3765 N 0 0 0 0 0 0 5.3645 3.1050 1.5242 N 0 0 0 0 0 0 1.8319 1.7916 -0.1984 S 0 0 0 0 0 0 1.2571 1.3398 1.4688 C 0 0 0 0 0 0 -0.1641 0.7830 1.5001 C 0 0 0 0 0 0 -0.4390 -0.1120 2.2953 O 0 0 0 0 0 0 -1.0389 1.3291 0.6374 N 0 0 0 0 0 0 -2.4065 1.0045 0.4127 C 0 0 0 0 0 0 -3.2279 0.4917 1.4458 C 0 0 0 0 0 0 -4.5863 0.2139 1.2116 C 0 0 0 0 0 0 -5.1467 0.4548 -0.0543 C 0 0 0 0 0 0 -4.3490 0.9761 -1.0916 C 0 0 0 0 0 0 -2.9739 1.2556 -0.8665 C 0 0 0 0 0 0 -2.2016 1.7732 -1.9369 C 0 0 0 0 0 0 -2.7863 2.0122 -3.1955 C 0 0 0 0 0 0 -4.1492 1.7361 -3.4048 C 0 0 0 0 0 0 -4.9284 1.2176 -2.3547 C 0 0 0 0 0 0 3.6270 2.7874 -2.2444 N 0 0 0 0 0 0 7.4379 5.0899 0.2506 H 0 0 0 0 0 0 7.7181 4.0906 1.6841 H 0 0 0 0 0 0 8.1268 3.4688 0.0784 H 0 0 0 0 0 0 1.2993 2.2148 2.1178 H 0 0 0 0 0 0 1.9385 0.5991 1.8894 H 0 0 0 0 0 0 -0.6416 1.9949 -0.0056 H 0 0 0 0 0 0 -2.8342 0.3110 2.4352 H 0 0 0 0 0 0 -5.1992 -0.1810 2.0087 H 0 0 0 0 0 0 -6.1919 0.2396 -0.2230 H 0 0 0 0 0 0 -1.1509 1.9880 -1.8214 H 0 0 0 0 0 0 -2.1867 2.4054 -4.0039 H 0 0 0 0 0 0 -4.5971 1.9184 -4.3711 H 0 0 0 0 0 0 -5.9741 1.0052 -2.5243 H 0 0 0 0 0 0 4.2378 3.2907 -2.8897 H 0 0 0 0 0 0 3.6187 1.8097 -2.5269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 2 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 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 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 2 0 0 0 11 13 1 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 23 1 0 0 0 18 19 1 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 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC02455498 > 38.0286 > 0.000100749 > 1 > ZINC02455498-1065 $$$$ ZINC02461441 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.0962 -3.8454 5.2717 C 0 0 0 0 0 0 -5.0689 -3.9459 4.1429 C 0 0 0 0 0 0 -3.8060 -4.2548 4.7144 O 0 0 0 0 0 0 -2.7260 -4.4037 3.8727 C 0 0 0 0 0 0 -1.4912 -4.7195 4.4716 C 0 0 0 0 0 0 -0.3329 -4.8943 3.6911 C 0 0 0 0 0 0 -0.3937 -4.7628 2.2893 C 0 0 0 0 0 0 -1.6243 -4.4309 1.6835 C 0 0 0 0 0 0 -2.7821 -4.2562 2.4653 C 0 0 0 0 0 0 0.7263 -4.9451 1.5679 N 0 0 0 0 0 0 0.9107 -5.5468 -0.0339 S 0 0 0 0 0 0 2.3259 -5.9273 -0.1314 O 0 0 0 0 0 0 0.3113 -4.5426 -0.9242 O 0 0 0 0 0 0 -0.0982 -7.0278 -0.0341 C 0 0 0 0 0 0 0.3842 -8.2058 0.5676 C 0 0 0 0 0 0 -0.4229 -9.3651 0.5873 C 0 0 0 0 0 0 -1.7133 -9.3679 0.0110 C 0 0 0 0 0 0 -2.1727 -8.1580 -0.5978 C 0 0 0 0 0 0 -1.3739 -6.9987 -0.6258 C 0 0 0 0 0 0 -3.7952 -8.3964 -1.2437 S 0 0 0 0 0 0 -3.7125 -10.0554 -0.6537 C 0 0 0 0 0 0 -2.6010 -10.4401 -0.0287 N 0 0 0 0 0 0 -4.7989 -10.8297 -0.8800 O 0 0 0 0 0 0 -5.8202 -3.0653 5.9814 H 0 0 0 0 0 0 -7.0855 -3.6085 4.8801 H 0 0 0 0 0 0 -6.1676 -4.7858 5.8185 H 0 0 0 0 0 0 -5.0219 -2.9979 3.6045 H 0 0 0 0 0 0 -5.3708 -4.7248 3.4409 H 0 0 0 0 0 0 -1.4359 -4.8292 5.5447 H 0 0 0 0 0 0 0.5965 -5.1392 4.1839 H 0 0 0 0 0 0 -1.6956 -4.2936 0.6152 H 0 0 0 0 0 0 -3.7007 -4.0042 1.9588 H 0 0 0 0 0 0 1.5918 -4.9638 2.0804 H 0 0 0 0 0 0 1.3704 -8.2106 1.0107 H 0 0 0 0 0 0 -0.0589 -10.2710 1.0475 H 0 0 0 0 0 0 -1.7267 -6.0907 -1.0930 H 0 0 0 0 0 0 -4.6038 -11.6810 -0.5206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 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 34 1 0 0 0 16 17 1 0 0 0 16 35 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 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 M END > ZINC02461441 > -32.6799 > 8.11313e-05 > 1 > ZINC02461441-1066 $$$$ ZINC02461453 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.5518 -3.0480 4.7934 C 0 0 0 0 0 0 -4.0368 -4.4939 4.7395 C 0 0 0 0 0 0 -5.1206 -5.4657 4.2492 C 0 0 0 0 0 0 -2.7707 -4.6040 3.9009 C 0 0 0 0 0 0 -1.5605 -5.0184 4.4953 C 0 0 0 0 0 0 -0.3882 -5.1279 3.7227 C 0 0 0 0 0 0 -0.4126 -4.8329 2.3439 C 0 0 0 0 0 0 -1.6189 -4.4001 1.7529 C 0 0 0 0 0 0 -2.7905 -4.2909 2.5251 C 0 0 0 0 0 0 0.7173 -4.9622 1.6268 N 0 0 0 0 0 0 0.9140 -5.4988 0.0041 S 0 0 0 0 0 0 2.3303 -5.8748 -0.0985 O 0 0 0 0 0 0 0.3203 -4.4611 -0.8509 O 0 0 0 0 0 0 -0.0946 -6.9788 -0.0595 C 0 0 0 0 0 0 0.4153 -8.1986 0.4250 C 0 0 0 0 0 0 -0.3930 -9.3570 0.3988 C 0 0 0 0 0 0 -1.7123 -9.3170 -0.1063 C 0 0 0 0 0 0 -2.1996 -8.0648 -0.5963 C 0 0 0 0 0 0 -1.3996 -6.9063 -0.5788 C 0 0 0 0 0 0 -3.8556 -8.2546 -1.1692 S 0 0 0 0 0 0 -3.7467 -9.9534 -0.7123 C 0 0 0 0 0 0 -2.6044 -10.3838 -0.1793 N 0 0 0 0 0 0 -4.8461 -10.7094 -0.9378 O 0 0 0 0 0 0 -4.8386 -2.6835 3.8069 H 0 0 0 0 0 0 -5.4244 -2.9655 5.4419 H 0 0 0 0 0 0 -3.7869 -2.3766 5.1849 H 0 0 0 0 0 0 -3.7852 -4.7831 5.7611 H 0 0 0 0 0 0 -6.0032 -5.4248 4.8879 H 0 0 0 0 0 0 -5.4389 -5.2372 3.2319 H 0 0 0 0 0 0 -4.7556 -6.4933 4.2587 H 0 0 0 0 0 0 -1.5243 -5.2572 5.5482 H 0 0 0 0 0 0 0.5244 -5.4526 4.2007 H 0 0 0 0 0 0 -1.6592 -4.1375 0.7063 H 0 0 0 0 0 0 -3.7053 -3.9614 2.0549 H 0 0 0 0 0 0 1.5708 -5.0412 2.1529 H 0 0 0 0 0 0 1.4232 -8.2361 0.8146 H 0 0 0 0 0 0 -0.0079 -10.2948 0.7690 H 0 0 0 0 0 0 -1.7744 -5.9648 -0.9533 H 0 0 0 0 0 0 -4.6334 -11.5860 -0.6583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC02461453 > -33.4072 > 0.000138396 > 1 > ZINC02461453-1067 $$$$ ZINC02464124 3D Structure written by MMmdl. 44 48 0 0 1 0 999 V2000 -6.6321 2.2856 1.6929 C 0 0 0 0 0 0 -6.2510 1.6675 0.4727 O 0 0 0 0 0 0 -4.9826 1.1381 0.3822 C 0 0 0 0 0 0 -4.6117 0.5781 -0.8555 C 0 0 0 0 0 0 -3.3339 0.0151 -1.0381 C 0 0 0 0 0 0 -2.3981 0.0025 0.0156 C 0 0 0 0 0 0 -2.7691 0.5550 1.2587 C 0 0 0 0 0 0 -4.0457 1.1212 1.4447 C 0 0 0 0 0 0 -1.0696 -0.6024 -0.1739 C 0 0 0 0 0 0 -0.9840 -2.0071 -0.1217 C 0 0 0 0 0 0 0.2582 -2.6445 -0.2805 C 0 0 0 0 0 0 1.3876 -1.9455 -0.5086 N 0 0 0 0 0 0 1.3309 -0.6021 -0.5633 C 0 0 0 0 0 0 0.1307 0.1224 -0.4049 C 0 0 0 0 0 0 0.2088 1.6274 -0.5040 C 0 0 0 0 0 0 -0.7696 2.3612 -0.3945 O 0 0 0 0 0 0 1.4284 2.1419 -0.7227 N 0 0 0 0 0 0 1.4845 3.1452 -0.7867 H 0 0 0 0 0 0 2.5809 1.4658 -0.8693 C 0 0 0 0 0 0 3.6433 2.0461 -1.0655 O 0 0 0 0 0 0 2.5124 0.1283 -0.7911 N 0 0 0 0 0 0 3.3655 -0.3983 -0.8984 H 0 0 0 0 0 0 0.3841 -4.1128 -0.2462 C 0 0 0 0 0 0 -0.5044 -4.9316 -0.9888 C 0 0 0 0 0 0 -0.4046 -6.3448 -0.9646 C 0 0 0 0 0 0 0.5897 -6.9774 -0.1877 C 0 0 0 0 0 0 1.4588 -6.1589 0.5485 C 0 0 0 0 0 0 1.3613 -4.7808 0.5238 C 0 0 0 0 0 0 2.3128 -4.2565 1.3423 O 0 0 0 0 0 0 3.0282 -5.3456 1.8615 C 0 0 0 0 0 0 2.4735 -6.5352 1.3669 O 0 0 0 0 0 0 -7.6462 2.6737 1.5980 H 0 0 0 0 0 0 -6.6280 1.5729 2.5187 H 0 0 0 0 0 0 -5.9793 3.1252 1.9356 H 0 0 0 0 0 0 -5.3166 0.5849 -1.6738 H 0 0 0 0 0 0 -3.0674 -0.4072 -1.9957 H 0 0 0 0 0 0 -2.0623 0.5507 2.0751 H 0 0 0 0 0 0 -4.2799 1.5372 2.4121 H 0 0 0 0 0 0 -1.8724 -2.5953 0.0574 H 0 0 0 0 0 0 -1.2691 -4.4668 -1.5938 H 0 0 0 0 0 0 -1.0923 -6.9432 -1.5446 H 0 0 0 0 0 0 0.6805 -8.0531 -0.1558 H 0 0 0 0 0 0 2.9692 -5.3372 2.9504 H 0 0 0 0 0 0 4.0726 -5.2739 1.5556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 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 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 26 42 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC02464124 > -43.3798 > 9.97595e-05 > 1 > ZINC02464124-1068 $$$$ ZINC02474569 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.7865 7.9392 2.7481 C 0 0 0 0 0 0 -1.0014 7.7498 1.4446 C 0 0 0 0 0 0 -0.3141 6.3793 1.3657 C 0 0 0 0 0 0 0.4719 6.1918 0.0627 C 0 0 0 0 0 0 1.0317 4.8891 0.0359 O 0 0 0 0 0 0 1.5438 4.4099 -1.1028 C 0 0 0 0 0 0 1.6339 5.0671 -2.1393 O 0 0 0 0 0 0 1.9766 3.0004 -0.9743 C 0 0 0 0 0 0 2.5698 2.2735 -1.9292 C 0 0 0 0 0 0 2.7923 0.9826 -1.5477 O 0 0 0 0 0 0 2.3117 0.7904 -0.2465 C 0 0 2 0 0 0 1.7006 2.1363 0.2306 C 0 0 1 0 0 0 2.5126 2.3834 1.4658 C 0 0 0 0 0 0 3.3673 1.3757 1.6633 C 0 0 0 0 0 0 3.2946 0.4265 0.6881 O 0 0 0 0 0 0 4.2674 1.1362 2.6824 N 0 0 0 0 0 0 2.2733 3.4766 2.3473 C 0 0 0 0 0 0 2.1335 4.3454 3.0989 N 0 0 0 0 0 0 0.2265 1.8110 0.5028 C 0 0 0 0 0 0 -0.5910 2.6160 0.9453 O 0 0 0 0 0 0 -0.0057 0.3985 0.1819 C 0 0 0 0 0 0 1.1781 -0.1998 -0.2441 C 0 0 0 0 0 0 1.2107 -1.5585 -0.6060 C 0 0 0 0 0 0 0.0136 -2.3046 -0.5264 C 0 0 0 0 0 0 -1.1871 -1.6940 -0.0912 C 0 0 0 0 0 0 -1.2066 -0.3284 0.2697 C 0 0 0 0 0 0 3.0129 2.6392 -3.3315 C 0 0 0 0 0 0 -2.5695 7.1871 2.8506 H 0 0 0 0 0 0 -1.1326 7.8608 3.6175 H 0 0 0 0 0 0 -2.2623 8.9197 2.7784 H 0 0 0 0 0 0 -0.2534 8.5390 1.3572 H 0 0 0 0 0 0 -1.6770 7.8697 0.5966 H 0 0 0 0 0 0 -1.0604 5.5881 1.4523 H 0 0 0 0 0 0 0.3595 6.2610 2.2148 H 0 0 0 0 0 0 1.2667 6.9345 -0.0177 H 0 0 0 0 0 0 -0.1942 6.3292 -0.7908 H 0 0 0 0 0 0 4.8475 0.3071 2.6859 H 0 0 0 0 0 0 4.4029 1.7638 3.4654 H 0 0 0 0 0 0 2.1327 -2.0149 -0.9370 H 0 0 0 0 0 0 0.0147 -3.3501 -0.7998 H 0 0 0 0 0 0 -2.0955 -2.2767 -0.0342 H 0 0 0 0 0 0 -2.1172 0.1488 0.6049 H 0 0 0 0 0 0 3.7079 3.4790 -3.3060 H 0 0 0 0 0 0 3.5109 1.7963 -3.8111 H 0 0 0 0 0 0 2.1540 2.9222 -3.9407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 3 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02474569 > 11_S_15_10_12_22 > 12_R_19_11_8_13 > 13.2196 > 6.45728e-05 > 1 > 11_S_15_10_12_22 > 12_R_19_11_8_13 > 11_S_15_10_12_22 > 12_R_19_11_8_13 > ZINC02474569-1069 $$$$ ZINC02475412 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.3010 -0.7415 1.6792 C 0 0 0 0 0 0 -3.7140 -0.8377 0.2592 C 0 0 0 0 0 0 -3.6365 -2.3312 -0.1822 C 0 0 0 0 0 0 -2.2830 -3.0014 0.0217 C 0 0 0 0 0 0 -2.2109 -4.4121 0.0283 C 0 0 0 0 0 0 -0.9865 -5.0623 0.2716 C 0 0 0 0 0 0 0.1720 -4.3038 0.5212 C 0 0 0 0 0 0 0.1110 -2.8958 0.5105 C 0 0 0 0 0 0 -1.1121 -2.2342 0.2390 C 0 0 0 0 0 0 -1.1919 -0.7680 0.2117 C 0 0 0 0 0 0 -0.0709 -0.0233 0.1025 N 0 0 0 0 0 0 -0.0421 1.4193 0.1237 C 0 0 0 0 0 0 0.6056 2.0956 -0.9323 C 0 0 0 0 0 0 0.6453 3.5048 -0.9370 C 0 0 0 0 0 0 0.0495 4.2252 0.1173 C 0 0 0 0 0 0 -0.5690 3.5512 1.1879 C 0 0 0 0 0 0 -0.6137 2.1428 1.1974 C 0 0 0 0 0 0 0.0707 6.0151 0.1135 S 0 0 0 0 0 0 0.9944 6.4620 -0.9358 O 0 0 0 0 0 0 -1.3103 6.5052 0.1887 O 0 0 0 0 0 0 0.8112 6.3879 1.5954 N 0 0 0 0 0 0 -4.6302 -0.0647 -0.7056 C 0 0 0 0 0 0 -4.2718 0.2783 2.0656 H 0 0 0 0 0 0 -5.3440 -1.0620 1.7023 H 0 0 0 0 0 0 -3.7554 -1.3741 2.3811 H 0 0 0 0 0 0 -4.3955 -2.9151 0.3425 H 0 0 0 0 0 0 -3.8840 -2.4273 -1.2410 H 0 0 0 0 0 0 -3.0980 -5.0080 -0.1415 H 0 0 0 0 0 0 -0.9393 -6.1429 0.2811 H 0 0 0 0 0 0 1.1072 -4.8080 0.7262 H 0 0 0 0 0 0 1.0153 -2.3443 0.7249 H 0 0 0 0 0 0 0.6957 -0.5263 -0.3224 H 0 0 0 0 0 0 1.0612 1.5572 -1.7516 H 0 0 0 0 0 0 1.1224 4.0401 -1.7466 H 0 0 0 0 0 0 -1.0034 4.1294 1.9920 H 0 0 0 0 0 0 -1.0743 1.6389 2.0362 H 0 0 0 0 0 0 1.8192 6.2941 1.4896 H 0 0 0 0 0 0 0.5762 7.3512 1.8301 H 0 0 0 0 0 0 -4.2396 -0.0668 -1.7245 H 0 0 0 0 0 0 -5.6276 -0.5065 -0.7432 H 0 0 0 0 0 0 -4.7546 0.9765 -0.4043 H 0 0 0 0 0 0 -2.3953 -0.1712 0.2592 N 0 3 0 0 0 0 -2.4137 0.8369 0.2949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 42 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02475412 > 11.014 > 8.61792e-05 > 1 > ZINC02475412-1070 $$$$ ZINC02485379 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 13.7243 -0.6839 -0.3125 C 0 0 0 0 0 0 12.5890 -1.3428 -0.8225 C 0 0 0 0 0 0 11.7690 -0.7020 -1.7715 C 0 0 0 0 0 0 12.0809 0.6010 -2.2135 C 0 0 0 0 0 0 13.2204 1.2575 -1.7017 C 0 0 0 0 0 0 14.0397 0.6161 -0.7525 C 0 0 0 0 0 0 11.1916 1.2918 -3.2322 C 0 0 0 0 0 0 9.8676 1.8057 -2.6316 C 0 0 0 0 0 0 8.9499 2.3894 -3.7161 C 0 0 0 0 0 0 7.6135 2.8758 -3.1318 C 0 0 0 0 0 0 7.8208 3.8237 -2.0214 N 0 0 0 0 0 0 8.7483 3.3733 -0.9660 C 0 0 0 0 0 0 10.0811 2.8815 -1.5533 C 0 0 0 0 0 0 6.4860 4.8183 -1.5494 S 0 0 0 0 0 0 5.8127 5.2678 -2.7768 O 0 0 0 0 0 0 6.9753 5.7804 -0.5521 O 0 0 0 0 0 0 5.4181 3.6346 -0.7254 C 0 0 0 0 0 0 5.5737 3.3831 0.6557 C 0 0 0 0 0 0 4.7427 2.4405 1.3053 C 0 0 0 0 0 0 3.7476 1.7509 0.5793 C 0 0 0 0 0 0 3.6086 2.0325 -0.8164 C 0 0 0 0 0 0 4.4311 2.9627 -1.4730 C 0 0 0 0 0 0 2.5670 1.2127 -1.2150 N 0 0 0 0 0 0 2.1404 1.1103 -2.1208 H 0 0 0 0 0 0 2.1752 0.5420 -0.1276 C 0 0 0 0 0 0 2.8299 0.7981 0.9944 N 0 0 0 0 0 0 1.1581 -0.3329 -0.2592 O 0 0 0 0 0 0 14.3535 -1.1757 0.4153 H 0 0 0 0 0 0 12.3473 -2.3405 -0.4857 H 0 0 0 0 0 0 10.8994 -1.2138 -2.1576 H 0 0 0 0 0 0 13.4692 2.2560 -2.0314 H 0 0 0 0 0 0 14.9109 1.1218 -0.3618 H 0 0 0 0 0 0 10.9848 0.5813 -4.0337 H 0 0 0 0 0 0 11.7387 2.1143 -3.6954 H 0 0 0 0 0 0 9.3528 0.9592 -2.1744 H 0 0 0 0 0 0 8.7564 1.6427 -4.4872 H 0 0 0 0 0 0 9.4485 3.2222 -4.2147 H 0 0 0 0 0 0 7.0236 2.0319 -2.7719 H 0 0 0 0 0 0 7.0286 3.3560 -3.9174 H 0 0 0 0 0 0 8.9395 4.1934 -0.2725 H 0 0 0 0 0 0 8.2718 2.5797 -0.3891 H 0 0 0 0 0 0 10.7013 2.4926 -0.7448 H 0 0 0 0 0 0 10.6253 3.7276 -1.9755 H 0 0 0 0 0 0 6.3324 3.9237 1.2058 H 0 0 0 0 0 0 4.8536 2.2435 2.3605 H 0 0 0 0 0 0 4.3221 3.1837 -2.5243 H 0 0 0 0 0 0 1.0115 -0.6947 0.6027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 M END > ZINC02485379 > -31.35 > 6.45176e-05 > 1 > ZINC02485379-1071 $$$$ ZINC02490472 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.0596 5.6894 -2.5615 C 0 0 0 0 0 0 1.6975 4.9432 -1.2853 C 0 0 0 0 0 0 1.0838 3.7382 -1.1749 C 0 0 0 0 0 0 0.7572 3.1079 0.1984 C 0 0 1 0 0 0 -0.7415 2.8632 0.3386 C 0 0 0 0 0 0 -1.7805 3.8120 0.3579 C 0 0 0 0 0 0 -3.1053 3.3433 0.5090 C 0 0 0 0 0 0 -3.3727 1.9576 0.6376 C 0 0 0 0 0 0 -2.3201 1.0150 0.6175 C 0 0 0 0 0 0 -1.0133 1.5056 0.4651 C 0 0 0 0 0 0 0.1861 0.7954 0.4315 N 0 0 0 0 0 0 1.2241 1.6282 0.2951 C 0 0 0 0 0 0 2.4014 1.2810 0.2495 O 0 0 0 0 0 0 1.3108 4.0034 1.3395 C 0 0 0 0 0 0 1.9221 5.1901 1.0741 C 0 0 0 0 0 0 2.0487 5.6897 -0.1928 O 0 0 0 0 0 0 2.4812 6.0616 1.9914 N 0 0 0 0 0 0 1.3032 3.4787 2.7536 C 0 0 0 0 0 0 2.1348 3.7901 3.6129 O 0 0 0 0 0 0 0.3000 2.6256 3.0075 O 0 0 0 0 0 0 0.1889 2.0122 4.2760 C 0 0 0 0 0 0 -0.9454 1.0111 4.2640 C 0 0 0 0 0 0 -0.7998 -0.3032 4.4915 C 0 0 0 0 0 0 0.8146 2.9051 -2.3895 C 0 0 0 0 0 0 -0.2191 2.2599 -2.5704 O 0 0 0 0 0 0 1.8315 2.9132 -3.2706 O 0 0 0 0 0 0 1.7366 2.1350 -4.4506 C 0 0 0 0 0 0 1.2610 5.6215 -3.3006 H 0 0 0 0 0 0 2.2269 6.7464 -2.3523 H 0 0 0 0 0 0 2.9756 5.2853 -2.9930 H 0 0 0 0 0 0 -1.5705 4.8675 0.2605 H 0 0 0 0 0 0 -3.9227 4.0499 0.5251 H 0 0 0 0 0 0 -4.3918 1.6179 0.7506 H 0 0 0 0 0 0 -2.5176 -0.0420 0.7173 H 0 0 0 0 0 0 0.2524 -0.2059 0.5099 H 0 0 0 0 0 0 3.1076 6.7844 1.6688 H 0 0 0 0 0 0 2.6900 5.6992 2.9170 H 0 0 0 0 0 0 1.1224 1.5082 4.5320 H 0 0 0 0 0 0 -0.0026 2.7672 5.0395 H 0 0 0 0 0 0 -1.9263 1.4113 4.0501 H 0 0 0 0 0 0 -1.6498 -0.9694 4.4672 H 0 0 0 0 0 0 0.1690 -0.7323 4.7041 H 0 0 0 0 0 0 2.6404 2.2536 -5.0478 H 0 0 0 0 0 0 1.6231 1.0773 -4.2091 H 0 0 0 0 0 0 0.8840 2.4479 -5.0547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02490472 > 4_R_12_14_3_5 > 21.7945 > 0.000102068 > 1 > 4_R_12_14_3_5 > 4_R_12_14_3_5 > ZINC02490472-1072 $$$$ ZINC02490475 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.2952 -0.0580 -0.1473 C 0 0 0 0 0 0 0.2179 1.4517 0.0276 C 0 0 0 0 0 0 1.2436 2.3367 -0.0123 C 0 0 0 0 0 0 1.0245 3.8544 0.2080 C 0 0 2 0 0 0 1.4586 4.6550 -1.0155 C 0 0 0 0 0 0 0.9286 4.6096 -2.3181 C 0 0 0 0 0 0 1.4973 5.4565 -3.2964 C 0 0 0 0 0 0 2.5692 6.3236 -2.9686 C 0 0 0 0 0 0 3.0925 6.3600 -1.6565 C 0 0 0 0 0 0 2.5106 5.5091 -0.7031 C 0 0 0 0 0 0 2.8308 5.3625 0.6460 N 0 0 0 0 0 0 2.0287 4.4627 1.2267 C 0 0 0 0 0 0 2.0668 4.1569 2.4148 O 0 0 0 0 0 0 -0.4614 4.1257 0.5690 C 0 0 0 0 0 0 -1.3847 3.1258 0.5705 C 0 0 0 0 0 0 -1.0804 1.8390 0.2224 O 0 0 0 0 0 0 -2.7252 3.2311 0.8954 N 0 0 0 0 0 0 -0.8594 5.4920 1.0670 C 0 0 0 0 0 0 -1.7706 5.6949 1.8764 O 0 0 0 0 0 0 -0.1293 6.4910 0.5473 O 0 0 0 0 0 0 -0.3826 7.8279 0.9321 C 0 0 0 0 0 0 0.5916 8.7579 0.2431 C 0 0 0 0 0 0 0.2365 9.7418 -0.5971 C 0 0 0 0 0 0 2.6427 1.8088 -0.0881 C 0 0 0 0 0 0 3.0435 0.8208 0.5301 O 0 0 0 0 0 0 3.4390 2.5355 -0.8881 O 0 0 0 0 0 0 4.8001 2.1721 -1.0355 C 0 0 0 0 0 0 0.7256 -0.5223 0.7405 H 0 0 0 0 0 0 -0.6984 -0.4808 -0.2983 H 0 0 0 0 0 0 0.9054 -0.3234 -1.0109 H 0 0 0 0 0 0 0.1093 3.9482 -2.5615 H 0 0 0 0 0 0 1.1084 5.4433 -4.3045 H 0 0 0 0 0 0 2.9891 6.9652 -3.7296 H 0 0 0 0 0 0 3.9070 7.0219 -1.4016 H 0 0 0 0 0 0 3.5532 5.8808 1.1185 H 0 0 0 0 0 0 -3.2486 2.3910 1.0940 H 0 0 0 0 0 0 -3.0146 4.0455 1.4286 H 0 0 0 0 0 0 -1.4062 8.1025 0.6728 H 0 0 0 0 0 0 -0.2732 7.9333 2.0124 H 0 0 0 0 0 0 1.6369 8.5919 0.4589 H 0 0 0 0 0 0 0.9801 10.3731 -1.0613 H 0 0 0 0 0 0 -0.8006 9.9301 -0.8352 H 0 0 0 0 0 0 5.3162 2.2048 -0.0751 H 0 0 0 0 0 0 4.8913 1.1658 -1.4463 H 0 0 0 0 0 0 5.2972 2.8649 -1.7142 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02490475 > 4_S_12_14_3_5 > 24.1147 > 8.0841e-05 > 1 > 4_S_12_14_3_5 > 4_S_12_14_3_5 > ZINC02490475-1073 $$$$ ZINC02497938 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.4756 -3.7201 3.6700 C 0 0 0 0 0 0 2.6406 -2.5163 3.2830 C 0 0 0 0 0 0 2.9955 -1.2047 3.9891 C 0 0 0 0 0 0 2.2353 -0.1542 3.6254 N 0 0 0 0 0 0 1.1935 -0.2442 2.6701 C 0 0 0 0 0 0 0.4039 0.8590 2.2948 C 0 0 0 0 0 0 -0.6124 0.6727 1.3340 C 0 0 0 0 0 0 -0.8192 -0.6019 0.7446 C 0 0 0 0 0 0 0.9532 -1.5037 2.0781 C 0 0 0 0 0 0 1.7041 -2.6364 2.4119 N 0 0 0 0 0 0 -1.7572 -0.8721 -0.2091 N 0 0 0 0 0 0 -1.7161 -2.1416 -0.9442 C 0 0 0 0 0 0 -2.8158 0.0676 -0.6331 C 0 0 2 0 0 0 -2.9395 0.7830 0.1777 H 0 0 0 0 0 0 -4.2125 -0.5836 -0.7407 C 0 0 0 0 0 0 -2.4411 0.9082 -1.8888 C 0 0 1 0 0 0 -3.2297 1.6471 -2.0463 H 0 0 0 0 0 0 -1.1302 1.6695 -1.7484 C 0 0 0 0 0 0 0.0996 1.0681 -2.1005 C 0 0 0 0 0 0 1.3075 1.7735 -1.9387 C 0 0 0 0 0 0 1.2934 3.0876 -1.4345 C 0 0 0 0 0 0 0.0708 3.6992 -1.0984 C 0 0 0 0 0 0 -1.1379 2.9939 -1.2576 C 0 0 0 0 0 0 -2.4564 0.0842 -3.0338 O 0 0 0 0 0 0 3.8943 -1.1111 4.8165 O 0 0 0 0 0 0 4.5275 -3.5358 3.4496 H 0 0 0 0 0 0 3.3795 -3.9178 4.7381 H 0 0 0 0 0 0 3.1600 -4.6100 3.1250 H 0 0 0 0 0 0 0.5709 1.8351 2.7266 H 0 0 0 0 0 0 -1.1892 1.5376 1.0486 H 0 0 0 0 0 0 -2.0886 -2.9544 -0.3200 H 0 0 0 0 0 0 -2.3094 -2.1278 -1.8570 H 0 0 0 0 0 0 -0.6965 -2.3793 -1.2500 H 0 0 0 0 0 0 -4.4699 -1.1292 0.1675 H 0 0 0 0 0 0 -4.9797 0.1771 -0.8885 H 0 0 0 0 0 0 -4.2954 -1.2732 -1.5808 H 0 0 0 0 0 0 0.1221 0.0629 -2.4987 H 0 0 0 0 0 0 2.2457 1.3129 -2.2167 H 0 0 0 0 0 0 2.2200 3.6350 -1.3274 H 0 0 0 0 0 0 0.0618 4.7178 -0.7348 H 0 0 0 0 0 0 -2.0694 3.4832 -1.0079 H 0 0 0 0 0 0 -2.3466 0.6329 -3.7998 H 0 0 0 0 0 0 2.4422 0.7261 4.0703 H 0 0 0 0 0 0 -0.0237 -1.6186 1.1626 N 0 3 0 0 0 0 -0.1571 -2.5480 0.7629 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 2 0 0 0 3 4 1 0 0 0 3 25 2 0 0 0 4 43 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 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 11 1 0 0 0 8 44 1 0 0 0 9 44 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC02497938 > 13_R_11_16_15_14 > 16_R_24_13_18_17 > 15.7754 > 7.49815e-05 > 1 > 13_R_11_16_15_14 > 16_R_24_13_18_17 > 13_R_11_16_15_14 > 16_R_24_13_18_17 > ZINC02497938-1074 $$$$ ZINC02499743 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.9733 -2.0151 4.0980 C 0 0 0 0 0 0 6.3301 -2.8699 3.1824 C 0 0 0 0 0 0 6.0534 -2.4236 1.8755 C 0 0 0 0 0 0 6.4192 -1.1187 1.4797 C 0 0 0 0 0 0 7.0670 -0.2662 2.3998 C 0 0 0 0 0 0 7.3419 -0.7138 3.7063 C 0 0 0 0 0 0 6.1191 -0.6321 0.0716 C 0 0 0 0 0 0 4.7759 0.0775 -0.0308 C 0 0 0 0 0 0 4.7944 1.6054 0.1082 C 0 0 0 0 0 0 3.5807 2.1854 0.0373 N 0 0 0 0 0 0 2.3807 1.4573 -0.1480 C 0 0 0 0 0 0 1.1157 2.0758 -0.2115 C 0 0 0 0 0 0 -0.0263 1.2670 -0.3933 C 0 0 0 0 0 0 0.1137 -0.1375 -0.4956 C 0 0 0 0 0 0 2.4792 0.0524 -0.2704 C 0 0 0 0 0 0 3.7069 -0.6140 -0.2140 N 0 0 0 0 0 0 -0.9439 -0.9653 -0.6600 N 0 0 0 0 0 0 -2.2123 -0.5787 -1.2662 C 0 0 0 0 0 0 -2.9313 -1.8798 -1.6157 C 0 0 0 0 0 0 -2.4712 -2.8226 -0.5127 C 0 0 0 0 0 0 -1.0395 -2.3543 -0.1997 C 0 0 2 0 0 0 -0.3492 -2.9459 -0.8030 H 0 0 0 0 0 0 -0.6747 -2.5192 1.2943 C 0 0 0 0 0 0 -1.4380 -1.6211 2.0798 O 0 0 0 0 0 0 5.8199 2.2582 0.2654 O 0 0 0 0 0 0 7.1909 -2.3593 5.0992 H 0 0 0 0 0 0 6.0556 -3.8709 3.4831 H 0 0 0 0 0 0 5.5633 -3.0896 1.1800 H 0 0 0 0 0 0 7.3591 0.7340 2.1092 H 0 0 0 0 0 0 7.8418 -0.0605 4.4074 H 0 0 0 0 0 0 6.1286 -1.4812 -0.6125 H 0 0 0 0 0 0 6.9242 0.0226 -0.2657 H 0 0 0 0 0 0 1.0143 3.1475 -0.1175 H 0 0 0 0 0 0 -1.0019 1.7313 -0.4241 H 0 0 0 0 0 0 -2.7924 -0.0113 -0.5366 H 0 0 0 0 0 0 -2.0679 0.0454 -2.1492 H 0 0 0 0 0 0 -4.0160 -1.7691 -1.6586 H 0 0 0 0 0 0 -2.5927 -2.2477 -2.5858 H 0 0 0 0 0 0 -3.1193 -2.6955 0.3565 H 0 0 0 0 0 0 -2.5188 -3.8728 -0.8036 H 0 0 0 0 0 0 -0.8742 -3.5429 1.6168 H 0 0 0 0 0 0 0.3860 -2.3394 1.4739 H 0 0 0 0 0 0 -1.3595 -1.8628 2.9947 H 0 0 0 0 0 0 3.5560 3.1889 0.1296 H 0 0 0 0 0 0 1.3583 -0.6695 -0.4396 N 0 3 0 0 0 0 1.4778 -1.6776 -0.5351 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 10 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 1 0 0 0 15 45 2 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02499743 > 21_R_17_23_20_22 > 49.4568 > 6.10824e-05 > 1 > 21_R_17_23_20_22 > 21_R_17_23_20_22 > ZINC02499743-1075 $$$$ ZINC02499743 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.0673 -1.0285 4.0189 C 0 0 0 0 0 0 6.7601 -1.5507 3.9948 C 0 0 0 0 0 0 6.0440 -1.6020 2.7834 C 0 0 0 0 0 0 6.6327 -1.1277 1.5916 C 0 0 0 0 0 0 7.9469 -0.6121 1.6184 C 0 0 0 0 0 0 8.6608 -0.5613 2.8309 C 0 0 0 0 0 0 5.8499 -1.1577 0.2895 C 0 0 0 0 0 0 4.5732 -0.3267 0.3312 C 0 0 0 0 0 0 4.5681 1.0452 0.7037 C 0 0 0 0 0 0 3.4281 1.7707 0.6948 N 0 0 0 0 0 0 2.2905 1.1464 0.3260 C 0 0 0 0 0 0 1.0569 1.8239 0.2852 C 0 0 0 0 0 0 -0.1121 1.1390 -0.1063 C 0 0 0 0 0 0 -0.0383 -0.2306 -0.4449 C 0 0 0 0 0 0 2.3078 -0.2276 -0.0365 C 0 0 0 0 0 0 3.4355 -0.9652 -0.0377 N 0 0 0 0 0 0 -1.1227 -0.9452 -0.8277 N 0 0 0 0 0 0 -2.3240 -0.3682 -1.4207 C 0 0 0 0 0 0 -3.0922 -1.5300 -2.0465 C 0 0 0 0 0 0 -2.7611 -2.6877 -1.1159 C 0 0 0 0 0 0 -1.3267 -2.3872 -0.6488 C 0 0 2 0 0 0 -0.6373 -2.9012 -1.3204 H 0 0 0 0 0 0 -1.0686 -2.8596 0.8013 C 0 0 0 0 0 0 -1.7982 -2.0522 1.7073 O 0 0 0 0 0 0 5.7032 1.6819 1.0933 O 0 0 0 0 0 0 8.6182 -0.9918 4.9485 H 0 0 0 0 0 0 6.3101 -1.9144 4.9078 H 0 0 0 0 0 0 5.0417 -2.0065 2.7763 H 0 0 0 0 0 0 8.4208 -0.2544 0.7142 H 0 0 0 0 0 0 9.6679 -0.1681 2.8515 H 0 0 0 0 0 0 5.6170 -2.1969 0.0527 H 0 0 0 0 0 0 6.4700 -0.7894 -0.5289 H 0 0 0 0 0 0 1.0180 2.8686 0.5587 H 0 0 0 0 0 0 -1.0531 1.6714 -0.1171 H 0 0 0 0 0 0 -2.9186 0.0949 -0.6315 H 0 0 0 0 0 0 -2.0859 0.3956 -2.1623 H 0 0 0 0 0 0 -4.1634 -1.3385 -2.1266 H 0 0 0 0 0 0 -2.7122 -1.7362 -3.0487 H 0 0 0 0 0 0 -3.4535 -2.6741 -0.2719 H 0 0 0 0 0 0 -2.8544 -3.6615 -1.5985 H 0 0 0 0 0 0 -1.3732 -3.9018 0.9153 H 0 0 0 0 0 0 -0.0095 -2.8172 1.0583 H 0 0 0 0 0 0 -1.8231 -2.4769 2.5564 H 0 0 0 0 0 0 6.3437 1.0989 1.4820 H 0 0 0 0 0 0 1.1680 -0.8400 -0.4003 N 0 3 0 0 0 0 1.2563 -1.8189 -0.6640 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 2 0 0 0 15 45 1 0 0 0 15 16 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02499743 > 21_R_17_23_20_22 > 36.6437 > 8.03411e-05 > 1 > 21_R_17_23_20_22 > 21_R_17_23_20_22 > ZINC02499743-1076 $$$$ ZINC02501815 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -13.7098 -1.6976 -0.4049 C 0 0 0 0 0 0 -12.7336 -2.0361 0.7164 C 0 0 0 0 0 0 -13.1278 -2.7289 1.6529 O 0 0 0 0 0 0 -11.3439 -1.5039 0.6138 C 0 0 0 0 0 0 -10.4151 -1.7993 1.6360 C 0 0 0 0 0 0 -9.0956 -1.3121 1.5691 C 0 0 0 0 0 0 -8.6719 -0.5210 0.4844 C 0 0 0 0 0 0 -9.6003 -0.2223 -0.5429 C 0 0 0 0 0 0 -10.9214 -0.7090 -0.4778 C 0 0 0 0 0 0 -7.3642 -0.0882 0.5020 O 0 0 0 0 0 0 -6.9049 0.7121 -0.5778 C 0 0 0 0 0 0 -5.4364 1.0632 -0.3322 C 0 0 0 0 0 0 -4.7657 2.0912 -1.6732 S 0 0 0 0 0 0 -3.1171 2.3047 -1.0950 C 0 0 0 0 0 0 -2.6669 1.7914 0.0204 N 0 0 0 0 0 0 -1.3443 2.2138 0.0639 C 0 0 0 0 0 0 -0.2776 2.0316 0.9745 C 0 0 0 0 0 0 0.9165 2.5983 0.7033 N 0 0 0 0 0 0 1.0668 3.3176 -0.4163 C 0 0 0 0 0 0 0.1626 3.5789 -1.3672 N 0 0 0 0 0 0 -2.2967 3.5273 -2.6771 H 0 0 0 0 0 0 -1.0340 2.9997 -1.0763 C 0 0 0 0 0 0 -2.2001 3.0382 -1.8030 N 0 0 0 0 0 0 -0.3947 1.3208 2.0986 N 0 0 0 0 0 0 -13.3439 -2.0831 -1.3559 H 0 0 0 0 0 0 -14.6816 -2.1476 -0.2029 H 0 0 0 0 0 0 -13.8403 -0.6187 -0.4816 H 0 0 0 0 0 0 -10.7124 -2.4048 2.4814 H 0 0 0 0 0 0 -8.3984 -1.5480 2.3599 H 0 0 0 0 0 0 -9.3241 0.3799 -1.3948 H 0 0 0 0 0 0 -11.5979 -0.4586 -1.2812 H 0 0 0 0 0 0 -7.4948 1.6274 -0.6480 H 0 0 0 0 0 0 -7.0003 0.1684 -1.5191 H 0 0 0 0 0 0 -4.8466 0.1495 -0.2513 H 0 0 0 0 0 0 -5.3374 1.5977 0.6132 H 0 0 0 0 0 0 2.0495 3.7430 -0.5709 H 0 0 0 0 0 0 0.4007 1.2261 2.7090 H 0 0 0 0 0 0 -1.2833 0.8924 2.3118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 37 1 0 0 0 M END > ZINC02501815 > -33.0498 > 0.000124242 > 1 > ZINC02501815-1077 $$$$ ZINC02503176 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4749 -0.2313 -3.0387 C 0 0 0 0 0 0 -2.2479 0.9183 -2.3765 C 0 0 0 0 0 0 -2.9340 0.4991 -1.0992 C 0 0 0 0 0 0 -4.1717 -0.0985 -1.1126 C 0 0 0 0 0 0 -4.7460 -0.4231 0.4927 S 0 0 0 0 0 0 -3.3112 0.2619 1.2233 C 0 0 0 0 0 0 -2.4280 0.6812 0.2429 C 0 0 0 0 0 0 -1.1060 1.2987 0.5996 C 0 0 0 0 0 0 -0.9353 1.9938 1.5960 O 0 0 0 0 0 0 -0.0794 0.9646 -0.1703 N 0 0 0 0 0 0 -3.1190 0.3721 2.5680 N 0 0 0 0 0 0 -3.8205 -0.1359 3.5953 C 0 0 0 0 0 0 -4.8026 -0.8676 3.4739 O 0 0 0 0 0 0 -3.2510 0.2772 4.8703 C 0 0 0 0 0 0 -3.8415 -0.1214 6.0139 C 0 0 0 0 0 0 -3.2886 0.2774 7.2991 C 0 0 0 0 0 0 -3.8863 -0.1208 8.5126 C 0 0 0 0 0 0 -3.3245 0.2837 9.7389 C 0 0 0 0 0 0 -2.1668 1.0852 9.7527 C 0 0 0 0 0 0 -1.5706 1.4824 8.5395 C 0 0 0 0 0 0 -2.1293 1.0801 7.3054 C 0 0 0 0 0 0 -1.4996 1.4988 6.0154 C 0 0 0 0 0 0 -0.4837 2.1907 5.9673 O 0 0 0 0 0 0 -2.1148 1.0657 4.8678 O 0 0 0 0 0 0 -5.0224 -0.4548 -2.2892 C 0 0 0 0 0 0 -0.7085 -0.6431 -2.3839 H 0 0 0 0 0 0 -2.1433 -1.0488 -3.3094 H 0 0 0 0 0 0 -0.9862 0.1069 -3.9528 H 0 0 0 0 0 0 -2.9848 1.2967 -3.0859 H 0 0 0 0 0 0 -1.5840 1.7657 -2.2060 H 0 0 0 0 0 0 -0.2293 0.3460 -0.9496 H 0 0 0 0 0 0 0.8312 1.3224 0.0682 H 0 0 0 0 0 0 -2.3248 0.9411 2.8387 H 0 0 0 0 0 0 -4.7300 -0.7397 6.0070 H 0 0 0 0 0 0 -4.7750 -0.7356 8.5079 H 0 0 0 0 0 0 -3.7821 -0.0208 10.6691 H 0 0 0 0 0 0 -1.7353 1.3962 10.6935 H 0 0 0 0 0 0 -0.6818 2.0982 8.5572 H 0 0 0 0 0 0 -4.5121 -1.1615 -2.9427 H 0 0 0 0 0 0 -5.9583 -0.9161 -1.9723 H 0 0 0 0 0 0 -5.2732 0.4314 -2.8720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 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 22 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02503176 > -14.1839 > 7.78176e-05 > 1 > ZINC02503176-1078 $$$$ ZINC02503741 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.0682 -2.6122 1.6371 C 0 0 0 0 0 0 0.3590 -3.9784 1.8584 C 0 0 0 0 0 0 -0.5537 -4.9286 1.3761 C 0 0 0 0 0 0 -1.7034 -4.5556 0.7125 C 0 0 0 0 0 0 -2.0165 -3.2074 0.4806 C 0 0 0 0 0 0 -1.1093 -2.2197 0.9381 C 0 0 0 0 0 0 -1.4267 -0.7703 0.7134 C 0 0 0 0 0 0 -2.5916 -0.3798 0.7017 O 0 0 0 0 0 0 -0.3585 -0.0012 0.4428 N 0 0 0 0 0 0 -0.3005 1.4002 0.2016 C 0 0 0 0 0 0 0.8395 1.8995 -0.4615 C 0 0 0 0 0 0 0.9834 3.2816 -0.7250 C 0 0 0 0 0 0 -0.0317 4.1707 -0.3065 C 0 0 0 0 0 0 -1.1699 3.6862 0.3680 C 0 0 0 0 0 0 -1.3005 2.3082 0.6249 C 0 0 0 0 0 0 -2.4491 4.7760 0.9203 S 0 0 0 0 0 0 -2.1751 6.4121 0.1844 C 0 0 0 0 0 0 -3.3182 7.3716 0.5286 C 0 0 0 0 0 0 -3.0661 8.6317 -0.0578 O 0 0 0 0 0 0 2.1795 3.7881 -1.4247 N 0 3 0 0 0 0 3.0434 2.9797 -1.7493 O 0 0 0 0 0 0 2.2558 4.9919 -1.6457 O 0 5 0 0 0 0 -2.4064 -5.6624 0.3643 O 0 0 0 0 0 0 -1.6617 -6.7552 0.8376 C 0 0 0 0 0 0 -0.4981 -6.2812 1.4662 O 0 0 0 0 0 0 0.7506 -1.8697 2.0249 H 0 0 0 0 0 0 1.2480 -4.2873 2.3885 H 0 0 0 0 0 0 -2.9269 -2.9342 -0.0343 H 0 0 0 0 0 0 0.5042 -0.5131 0.3528 H 0 0 0 0 0 0 1.6155 1.2194 -0.7830 H 0 0 0 0 0 0 0.0813 5.2253 -0.5036 H 0 0 0 0 0 0 -2.1787 1.9699 1.1557 H 0 0 0 0 0 0 -1.2304 6.8156 0.5502 H 0 0 0 0 0 0 -2.0910 6.3062 -0.8979 H 0 0 0 0 0 0 -4.2677 6.9811 0.1594 H 0 0 0 0 0 0 -3.4088 7.4847 1.6100 H 0 0 0 0 0 0 -3.7797 9.2158 0.1544 H 0 0 0 0 0 0 -1.3902 -7.4022 0.0027 H 0 0 0 0 0 0 -2.2593 -7.3215 1.5530 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 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 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 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02503741 > 18.8514 > 9.86891e-05 > 1 > ZINC02503741-1079 $$$$ ZINC02551044 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.8168 2.8532 1.0777 C 0 0 0 0 0 0 -0.3239 2.1888 0.8480 C 0 0 0 0 0 0 -0.9103 2.0317 -0.3915 N 0 0 0 0 0 0 -2.0781 1.2686 -0.5454 N 0 0 0 0 0 0 -3.3646 1.7907 -0.4071 C 0 0 0 0 0 0 -3.5702 3.1053 -0.1266 C 0 0 0 0 0 0 -4.8936 3.7089 0.0275 C 0 0 0 0 0 0 -5.0462 4.9107 0.2349 O 0 0 0 0 0 0 -5.9345 2.8252 -0.0997 N 0 0 0 0 0 0 -5.7599 1.4858 -0.4094 N 0 0 0 0 0 0 -4.5812 0.9699 -0.5547 C 0 0 0 0 0 0 -4.4600 -0.5008 -0.8815 C 0 0 0 0 0 0 -3.3807 -1.0735 -1.0774 O 0 0 0 0 0 0 -5.6198 -1.1760 -0.9539 N 0 0 0 0 0 0 -5.6394 -2.5335 -1.2494 N 0 0 0 0 0 0 -6.8178 -3.2500 -1.3158 C 0 0 0 0 0 0 -6.8993 -4.5592 -1.5892 C 0 0 0 0 0 0 -7.2796 3.2760 0.0507 C 0 0 0 0 0 0 -7.7008 3.9670 1.2118 C 0 0 0 0 0 0 -9.0444 4.3637 1.3574 C 0 0 0 0 0 0 -9.9818 4.0631 0.3510 C 0 0 0 0 0 0 -9.5754 3.3627 -0.8007 C 0 0 0 0 0 0 -8.2318 2.9660 -0.9477 C 0 0 0 0 0 0 1.2141 2.9364 2.0791 H 0 0 0 0 0 0 1.3726 3.3242 0.2802 H 0 0 0 0 0 0 -0.8727 1.7242 1.6568 H 0 0 0 0 0 0 -0.4572 2.3905 -1.2241 H 0 0 0 0 0 0 -1.9929 0.2700 -0.7593 H 0 0 0 0 0 0 -2.7273 3.7680 -0.0020 H 0 0 0 0 0 0 -6.5131 -0.7302 -0.7918 H 0 0 0 0 0 0 -4.7301 -2.9626 -1.3977 H 0 0 0 0 0 0 -7.7094 -2.6676 -1.1262 H 0 0 0 0 0 0 -6.0191 -5.1558 -1.7811 H 0 0 0 0 0 0 -7.8569 -5.0589 -1.6255 H 0 0 0 0 0 0 -6.9922 4.2026 1.9931 H 0 0 0 0 0 0 -9.3540 4.9004 2.2424 H 0 0 0 0 0 0 -11.0119 4.3699 0.4630 H 0 0 0 0 0 0 -10.2947 3.1306 -1.5727 H 0 0 0 0 0 0 -7.9324 2.4298 -1.8362 H 0 0 0 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 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 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 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 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02551044 > 96.5394 > 0.00011065 > 1 > ZINC02551044-1080 $$$$ ZINC02565335 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.5452 1.3551 -0.0997 C 0 0 0 0 0 0 -1.6521 2.2344 -0.0411 C 0 0 0 0 0 0 -1.4559 3.6303 0.0406 C 0 0 0 0 0 0 -0.1369 4.1216 0.0677 C 0 0 0 0 0 0 0.9575 3.2514 0.0017 C 0 0 0 0 0 0 0.7737 1.8598 -0.0806 C 0 0 0 0 0 0 2.1772 4.0460 0.0247 C 0 0 0 0 0 0 3.5270 3.6550 -0.0248 C 0 0 0 0 0 0 4.5196 4.6594 0.0052 C 0 0 0 0 0 0 4.1588 6.0256 0.0811 C 0 0 0 0 0 0 2.8000 6.4075 0.1300 C 0 0 0 0 0 0 1.8210 5.3966 0.1035 C 0 0 0 0 0 0 0.3104 5.5779 0.1502 C 0 0 2 0 0 0 -0.1517 6.2994 1.4260 C 0 0 0 0 0 0 -1.5625 6.4579 1.4291 O 0 0 0 0 0 0 -2.1406 7.0678 2.4602 C 0 0 0 0 0 0 -1.5470 7.5451 3.4246 O 0 0 0 0 0 0 -3.5014 7.0658 2.2605 N 0 0 0 0 0 0 -4.4604 7.6133 3.2042 C 0 0 0 0 0 0 -5.6544 6.6567 3.3113 C 0 0 1 0 0 0 -5.3238 5.6755 3.6583 H 0 0 0 0 0 0 -6.7768 7.1708 4.2251 C 0 0 0 0 0 0 -7.9128 6.3377 4.0404 O 0 0 0 0 0 0 -6.2514 6.5112 2.0424 O 0 0 0 0 0 0 -0.7097 0.2893 -0.1627 H 0 0 0 0 0 0 -2.6560 1.8352 -0.0594 H 0 0 0 0 0 0 -2.3000 4.3030 0.0841 H 0 0 0 0 0 0 1.6218 1.1933 -0.1309 H 0 0 0 0 0 0 3.7972 2.6113 -0.0857 H 0 0 0 0 0 0 5.5629 4.3816 -0.0317 H 0 0 0 0 0 0 4.9293 6.7829 0.1020 H 0 0 0 0 0 0 2.5223 7.4499 0.1879 H 0 0 0 0 0 0 -0.0172 6.1139 -0.7409 H 0 0 0 0 0 0 0.1624 5.7406 2.3091 H 0 0 0 0 0 0 0.3148 7.2838 1.4830 H 0 0 0 0 0 0 -3.8580 6.6149 1.4302 H 0 0 0 0 0 0 -4.0074 7.7536 4.1876 H 0 0 0 0 0 0 -4.7765 8.5964 2.8539 H 0 0 0 0 0 0 -6.4603 7.1560 5.2695 H 0 0 0 0 0 0 -7.0414 8.2006 3.9773 H 0 0 0 0 0 0 -8.5974 6.6195 4.6313 H 0 0 0 0 0 0 -7.1293 6.2010 2.2537 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02565335 > 20_S_24_22_19_21 > -3.08165 > 8.36056e-05 > 1 > 13_ANS_4_12_14_33 > 20_S_24_22_19_21 > 13_ANS_4_12_14_33 > 20_S_24_22_19_21 > ZINC02565335-1081 $$$$ ZINC02568372 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.3375 1.0132 -0.0402 C 0 0 0 0 0 0 -0.8402 1.4505 1.2127 O 0 0 0 0 0 0 -0.1635 1.0887 2.3587 C 0 0 0 0 0 0 1.0099 0.2958 2.3553 C 0 0 0 0 0 0 1.6701 -0.0510 3.5499 C 0 0 0 0 0 0 1.1196 0.4219 4.7716 C 0 0 0 0 0 0 -0.0432 1.2097 4.7968 C 0 0 0 0 0 0 -0.6938 1.5487 3.5865 C 0 0 0 0 0 0 -1.8376 2.3161 3.5261 O 0 0 0 0 0 0 -2.3981 2.8027 4.7360 C 0 0 0 0 0 0 2.1081 -0.1342 6.1165 S 0 0 0 0 0 0 3.1718 -0.9508 4.9521 C 0 0 0 0 0 0 2.8222 -0.8201 3.6636 N 0 0 0 0 0 0 4.3475 -1.7033 5.4056 C 0 0 0 0 0 0 4.5693 -1.9779 6.7753 C 0 0 0 0 0 0 5.7055 -2.7027 7.1884 C 0 0 0 0 0 0 6.6384 -3.1762 6.2371 C 0 0 0 0 0 0 6.4271 -2.8894 4.8721 C 0 0 0 0 0 0 5.2903 -2.1665 4.4604 C 0 0 0 0 0 0 7.8641 -3.9362 6.6574 C 0 0 0 0 0 0 8.9182 -3.8509 6.0283 O 0 0 0 0 0 0 7.7102 -4.7530 7.7083 N 0 0 0 0 0 0 8.7696 -5.5370 8.1642 N 0 0 0 0 0 0 -0.3266 -0.0754 -0.1069 H 0 0 0 0 0 0 0.6662 1.3988 -0.2232 H 0 0 0 0 0 0 -0.9833 1.3854 -0.8354 H 0 0 0 0 0 0 1.4425 -0.0721 1.4413 H 0 0 0 0 0 0 -0.4121 1.5386 5.7540 H 0 0 0 0 0 0 -3.2890 3.3879 4.5079 H 0 0 0 0 0 0 -2.7005 1.9858 5.3925 H 0 0 0 0 0 0 -1.7020 3.4557 5.2640 H 0 0 0 0 0 0 3.8753 -1.6358 7.5281 H 0 0 0 0 0 0 5.8563 -2.8781 8.2436 H 0 0 0 0 0 0 7.1419 -3.2274 4.1340 H 0 0 0 0 0 0 5.1471 -1.9630 3.4086 H 0 0 0 0 0 0 6.8081 -4.8440 8.1510 H 0 0 0 0 0 0 9.3377 -5.7890 7.3543 H 0 0 0 0 0 0 9.3620 -4.9696 8.7682 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 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 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02568372 > 8.51822 > 0.00010414 > 1 > ZINC02568372-1082 $$$$ ZINC02569032 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -6.8179 6.3751 -1.5276 C 0 0 0 0 0 0 -6.0382 6.4709 -0.2121 C 0 0 0 0 0 0 -4.7762 5.6305 -0.2391 C 0 0 0 0 0 0 -3.5400 6.2179 -0.5598 C 0 0 0 0 0 0 -2.3794 5.4257 -0.5812 C 0 0 0 0 0 0 -2.4234 4.0500 -0.2874 C 0 0 0 0 0 0 -3.6701 3.4514 0.0370 C 0 0 0 0 0 0 -4.8398 4.2546 0.0540 C 0 0 0 0 0 0 -3.6815 2.0571 0.3180 C 0 0 0 0 0 0 -2.4599 1.3521 0.2601 C 0 0 0 0 0 0 -1.2767 2.0347 -0.0642 C 0 0 0 0 0 0 -1.2740 3.3513 -0.3354 N 0 0 0 0 0 0 0.0344 1.3545 -0.1302 C 0 0 0 0 0 0 0.1323 0.0025 -0.5647 C 0 0 0 0 0 0 1.3755 -0.6688 -0.6235 C 0 0 0 0 0 0 2.5197 0.0430 -0.2366 C 0 0 0 0 0 0 2.4442 1.3523 0.1857 C 0 0 0 0 0 0 1.2203 2.0354 0.2501 C 0 0 0 0 0 0 3.6863 1.8009 0.4984 O 0 0 0 0 0 0 4.5558 0.7252 0.2544 C 0 0 0 0 0 0 3.8103 -0.3737 -0.2045 O 0 0 0 0 0 0 -4.9258 1.3024 0.6919 C 0 0 0 0 0 0 -5.7214 1.7127 1.5360 O 0 0 0 0 0 0 -5.1016 0.1548 0.0242 N 0 0 0 0 0 0 -6.2052 -0.6621 0.2745 N 0 0 0 0 0 0 -6.2145 6.7204 -2.3675 H 0 0 0 0 0 0 -7.1186 5.3473 -1.7325 H 0 0 0 0 0 0 -7.7203 6.9855 -1.4911 H 0 0 0 0 0 0 -6.6665 6.1454 0.6183 H 0 0 0 0 0 0 -5.7796 7.5108 -0.0077 H 0 0 0 0 0 0 -3.4770 7.2716 -0.7908 H 0 0 0 0 0 0 -1.4282 5.8706 -0.8276 H 0 0 0 0 0 0 -5.8052 3.8358 0.2947 H 0 0 0 0 0 0 -2.4194 0.3025 0.5138 H 0 0 0 0 0 0 -0.7569 -0.5271 -0.8706 H 0 0 0 0 0 0 1.4480 -1.6933 -0.9570 H 0 0 0 0 0 0 1.1841 3.0619 0.5844 H 0 0 0 0 0 0 5.2883 1.0119 -0.5011 H 0 0 0 0 0 0 5.0740 0.4575 1.1760 H 0 0 0 0 0 0 -4.4249 -0.1241 -0.6710 H 0 0 0 0 0 0 -6.5150 -0.4796 1.2302 H 0 0 0 0 0 0 -6.9689 -0.3850 -0.3399 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02569032 > -16.0766 > 0.000111494 > 1 > ZINC02569032-1083 $$$$ ZINC02571071 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3752 8.1642 -0.3408 C 0 0 0 0 0 0 -4.1006 8.7829 -0.2525 O 0 0 0 0 0 0 -2.9983 7.9866 -0.0179 C 0 0 0 0 0 0 -3.0638 6.5821 0.1435 C 0 0 0 0 0 0 -1.8951 5.8258 0.3665 C 0 0 0 0 0 0 -0.6480 6.4824 0.4623 C 0 0 0 0 0 0 -0.5600 7.8866 0.3064 C 0 0 0 0 0 0 -1.7397 8.6252 0.0640 C 0 0 0 0 0 0 -1.6521 9.9827 -0.1049 O 0 0 0 0 0 0 -1.9255 10.7105 1.0799 C 0 0 0 0 0 0 0.6214 8.5953 0.3858 O 0 0 0 0 0 0 1.8237 7.8883 0.6474 C 0 0 0 0 0 0 -2.0001 4.3406 0.5416 C 0 0 0 0 0 0 -2.9862 3.8211 1.0640 O 0 0 0 0 0 0 -0.9948 3.6174 0.0344 N 0 0 0 0 0 0 -1.0154 2.2296 0.1161 N 0 0 0 0 0 0 0.0781 1.4458 -0.2078 C 0 0 0 0 0 0 1.2883 1.8120 -0.6734 C 0 0 0 0 0 0 2.1182 0.6114 -0.8570 C 0 0 0 0 0 0 3.2773 0.5696 -1.2648 O 0 0 0 0 0 0 1.2678 -0.5149 -0.4480 C 0 0 0 0 0 0 0.0323 -0.0048 -0.0552 C 0 0 0 0 0 0 -0.9951 -0.8568 0.3908 C 0 0 0 0 0 0 -0.7355 -2.2463 0.4288 C 0 0 0 0 0 0 0.5229 -2.7603 0.0286 C 0 0 0 0 0 0 1.5453 -1.8922 -0.4175 C 0 0 0 0 0 0 -5.4158 7.4497 -1.1640 H 0 0 0 0 0 0 -5.6398 7.6610 0.5902 H 0 0 0 0 0 0 -6.1314 8.9261 -0.5292 H 0 0 0 0 0 0 -4.0059 6.0562 0.0950 H 0 0 0 0 0 0 0.2342 5.8975 0.6695 H 0 0 0 0 0 0 -2.9442 10.5386 1.4298 H 0 0 0 0 0 0 -1.2317 10.4390 1.8768 H 0 0 0 0 0 0 -1.8135 11.7771 0.8865 H 0 0 0 0 0 0 1.7860 7.3802 1.6119 H 0 0 0 0 0 0 2.0390 7.1629 -0.1382 H 0 0 0 0 0 0 2.6540 8.5937 0.6798 H 0 0 0 0 0 0 -0.2243 4.0335 -0.4644 H 0 0 0 0 0 0 -1.8543 1.8328 0.5297 H 0 0 0 0 0 0 1.6437 2.8061 -0.8906 H 0 0 0 0 0 0 -1.9552 -0.4679 0.6958 H 0 0 0 0 0 0 -1.5058 -2.9246 0.7668 H 0 0 0 0 0 0 0.7033 -3.8253 0.0642 H 0 0 0 0 0 0 2.5106 -2.2679 -0.7265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02571071 > 36.6956 > 0.000140262 > 1 > ZINC02571071-1084 $$$$ ZINC02602352 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.9953 -2.5457 -4.7233 C 0 0 0 0 0 0 -3.0925 -2.2802 -3.5099 C 0 0 1 0 0 0 -2.3544 -3.0826 -3.4589 H 0 0 0 0 0 0 -2.3156 -0.9554 -3.6562 C 0 0 0 0 0 0 -1.3509 -0.6913 -2.4814 C 0 0 0 0 0 0 -1.9570 -1.0059 -1.1327 C 0 0 0 0 0 0 -3.1006 -1.7562 -1.0469 C 0 0 0 0 0 0 -3.5465 -2.0777 0.5970 S 0 0 0 0 0 0 -2.1651 -1.1904 1.2125 C 0 0 0 0 0 0 -1.4320 -0.6582 0.1648 C 0 0 0 0 0 0 -0.1923 0.1492 0.3993 C 0 0 0 0 0 0 0.6360 -0.1250 1.2600 O 0 0 0 0 0 0 -0.0813 1.2598 -0.3174 N 0 0 0 0 0 0 -1.8709 -1.0729 2.5380 N 0 0 0 0 0 0 -2.5977 -1.3951 3.6198 C 0 0 0 0 0 0 -3.7394 -1.8591 3.6103 O 0 0 0 0 0 0 -1.8872 -1.1198 4.9149 C 0 0 0 0 0 0 -2.4800 -1.4527 6.1641 C 0 0 0 0 0 0 -1.5486 -1.0533 7.0771 C 0 0 0 0 0 0 -0.4696 -0.5145 6.4500 O 0 0 0 0 0 0 -0.6936 -0.5590 5.0683 N 0 0 0 0 0 0 -1.5276 -1.1069 8.5222 C 0 0 0 0 0 0 -0.6132 -0.7215 9.4635 C 0 0 0 0 0 0 -1.1776 -1.0403 10.7305 C 0 0 0 0 0 0 -2.3971 -1.5978 10.4685 C 0 0 0 0 0 0 -2.6258 -1.6455 9.1271 O 0 0 0 0 0 0 -3.8911 -2.2979 -2.1918 C 0 0 0 0 0 0 -4.7507 -1.7674 -4.8369 H 0 0 0 0 0 0 -3.4150 -2.5832 -5.6457 H 0 0 0 0 0 0 -4.5141 -3.4998 -4.6241 H 0 0 0 0 0 0 -1.7638 -0.9318 -4.5966 H 0 0 0 0 0 0 -3.0370 -0.1384 -3.7059 H 0 0 0 0 0 0 -0.4576 -1.3026 -2.6168 H 0 0 0 0 0 0 -1.0194 0.3428 -2.5458 H 0 0 0 0 0 0 0.7159 1.8518 -0.1499 H 0 0 0 0 0 0 -0.8170 1.5159 -0.9541 H 0 0 0 0 0 0 -0.9581 -0.6928 2.7675 H 0 0 0 0 0 0 -3.4382 -1.9127 6.3496 H 0 0 0 0 0 0 0.3441 -0.2660 9.2553 H 0 0 0 0 0 0 -0.7467 -0.8824 11.7087 H 0 0 0 0 0 0 -3.1904 -1.9951 11.0858 H 0 0 0 0 0 0 -4.2226 -3.3132 -1.9698 H 0 0 0 0 0 0 -4.7957 -1.6982 -2.2991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02602352 > 2_S_27_4_1_3 > 3.99824 > 5.63199e-05 > 1 > 2_S_27_4_1_3 > 2_S_27_4_1_3 > ZINC02602352-1085 $$$$ ZINC02616089 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 3.5475 1.7464 6.3331 C 0 0 0 0 0 0 4.1066 1.2933 5.1089 O 0 0 0 0 0 0 3.3482 1.4273 3.9641 C 0 0 0 0 0 0 2.0347 1.9562 3.9254 C 0 0 0 0 0 0 1.3417 2.0499 2.7021 C 0 0 0 0 0 0 1.9482 1.6210 1.5010 C 0 0 0 0 0 0 3.2561 1.0949 1.5374 C 0 0 0 0 0 0 3.9423 1.0000 2.7610 C 0 0 0 0 0 0 5.2022 0.4891 2.8043 O 0 0 0 0 0 0 1.2007 1.7228 0.1776 C 0 0 1 0 0 0 1.8025 1.2622 -0.6062 H 0 0 0 0 0 0 -0.1373 0.9822 0.2043 C 0 0 0 0 0 0 -1.3142 1.5701 -0.1156 C 0 0 0 0 0 0 -1.3273 2.9022 -0.5188 N 0 0 0 0 0 0 -0.1703 3.6705 -0.5593 C 0 0 0 0 0 0 0.9841 3.1070 -0.2145 N 0 0 0 0 0 0 1.9546 4.0389 -0.3737 N 0 0 0 0 0 0 1.3492 5.1267 -0.7774 N 0 0 0 0 0 0 -0.0215 4.9331 -0.9157 N 0 0 0 0 0 0 -2.5894 0.8323 -0.1494 C 0 0 0 0 0 0 -2.6310 -0.5183 -0.5620 C 0 0 0 0 0 0 -3.8554 -1.2156 -0.5772 C 0 0 0 0 0 0 -5.0401 -0.5711 -0.1756 C 0 0 0 0 0 0 -5.0025 0.7718 0.2432 C 0 0 0 0 0 0 -3.7805 1.4732 0.2586 C 0 0 0 0 0 0 -6.2144 -1.2429 -0.1898 F 0 0 0 0 0 0 4.2658 1.5888 7.1376 H 0 0 0 0 0 0 3.3215 2.8131 6.2978 H 0 0 0 0 0 0 2.6423 1.1930 6.5869 H 0 0 0 0 0 0 1.5370 2.2977 4.8196 H 0 0 0 0 0 0 0.3409 2.4580 2.6893 H 0 0 0 0 0 0 3.7439 0.7644 0.6319 H 0 0 0 0 0 0 5.5041 0.5236 3.7022 H 0 0 0 0 0 0 -0.0979 -0.0576 0.4965 H 0 0 0 0 0 0 -2.1793 3.3441 -0.8290 H 0 0 0 0 0 0 -1.7331 -1.0258 -0.8818 H 0 0 0 0 0 0 -3.8912 -2.2463 -0.8978 H 0 0 0 0 0 0 -5.9142 1.2587 0.5563 H 0 0 0 0 0 0 -3.7647 2.4983 0.5983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 35 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 18 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02616089 > 10_R_16_6_12_11 > 3.20518 > 4.279e-05 > 1 > 10_R_16_6_12_11 > 10_R_16_6_12_11 > ZINC02616089-1086 $$$$ ZINC02620245 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -4.9877 -1.9000 3.7285 C 0 0 0 0 0 0 -3.7307 -1.2869 3.5934 C 0 0 0 0 0 0 -3.0164 -1.3991 2.3856 C 0 0 0 0 0 0 -3.5425 -2.1255 1.2881 C 0 0 0 0 0 0 -4.8177 -2.7395 1.4385 C 0 0 0 0 0 0 -5.5287 -2.6229 2.6512 C 0 0 0 0 0 0 -5.4547 -3.5234 0.3010 C 0 0 0 0 0 0 -4.4362 -3.9134 -0.7723 C 0 0 0 0 0 0 -3.5329 -2.7218 -1.0916 C 0 0 0 0 0 0 -2.8558 -2.2448 0.1159 N 0 0 0 0 0 0 -1.4956 -1.7374 -0.1031 C 0 0 0 0 0 0 -1.4073 -0.2507 -0.4745 C 0 0 0 0 0 0 -2.1569 0.2078 -1.3346 O 0 0 0 0 0 0 -0.4540 0.4551 0.1573 N 0 0 0 0 0 0 -0.1481 1.8402 0.0551 C 0 0 0 0 0 0 1.1376 2.2526 0.5069 C 0 0 0 0 0 0 1.5343 3.6105 0.4669 C 0 0 0 0 0 0 0.6001 4.5300 -0.0302 C 0 0 0 0 0 0 -0.6505 4.1449 -0.4602 C 0 0 0 0 0 0 -1.0728 2.8072 -0.4320 C 0 0 0 0 0 0 -1.3016 5.3104 -0.8734 N 0 0 0 0 0 0 -2.2369 5.3468 -1.2452 H 0 0 0 0 0 0 -0.4898 6.3663 -0.7083 C 0 0 0 0 0 0 -0.7542 7.5311 -0.9729 O 0 0 0 0 0 0 0.6668 5.9148 -0.1980 N 0 0 0 0 0 0 1.4624 6.4888 0.0276 H 0 0 0 0 0 0 -5.5383 -1.8126 4.6542 H 0 0 0 0 0 0 -3.3139 -0.7249 4.4160 H 0 0 0 0 0 0 -2.0626 -0.9022 2.3243 H 0 0 0 0 0 0 -6.4978 -3.0882 2.7568 H 0 0 0 0 0 0 -6.2285 -2.8947 -0.1405 H 0 0 0 0 0 0 -5.9490 -4.4137 0.6901 H 0 0 0 0 0 0 -4.9427 -4.2728 -1.6685 H 0 0 0 0 0 0 -3.8198 -4.7365 -0.4082 H 0 0 0 0 0 0 -4.1230 -1.9019 -1.5058 H 0 0 0 0 0 0 -2.8252 -3.0103 -1.8696 H 0 0 0 0 0 0 -1.0115 -2.2947 -0.9056 H 0 0 0 0 0 0 -0.8831 -1.9521 0.7728 H 0 0 0 0 0 0 0.1413 -0.0849 0.7631 H 0 0 0 0 0 0 1.8391 1.5232 0.8849 H 0 0 0 0 0 0 2.5117 3.9218 0.8049 H 0 0 0 0 0 0 -2.0668 2.5475 -0.7648 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC02620245 > 4.87009 > 7.98018e-05 > 1 > ZINC02620245-1087 $$$$ ZINC02622008 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.8111 3.3846 2.8054 C 0 0 0 0 0 0 -1.1881 4.1101 1.4980 C 0 0 0 0 0 0 -0.8262 3.3772 0.1766 C 0 0 1 0 0 0 0.6840 3.2024 -0.0175 C 0 0 0 0 0 0 1.5100 4.1164 0.0289 O 0 0 0 0 0 0 0.9497 1.9060 -0.1837 N 0 0 0 0 0 0 -0.1447 1.1619 0.0087 C 0 0 0 0 0 0 -0.2005 -0.0642 0.0185 O 0 0 0 0 0 0 -1.1776 1.9694 0.2526 N 0 0 0 0 0 0 2.2998 1.3573 -0.3186 C 0 0 0 0 0 0 2.6857 1.2093 -1.7934 C 0 0 0 0 0 0 1.8316 1.3424 -2.6705 O 0 0 0 0 0 0 3.9760 0.9284 -2.0254 N 0 0 0 0 0 0 4.6352 0.7373 -3.2573 C 0 0 0 0 0 0 4.0622 0.8169 -4.5568 C 0 0 0 0 0 0 5.1211 0.5539 -5.3780 C 0 0 0 0 0 0 6.2433 0.3327 -4.6424 O 0 0 0 0 0 0 5.9223 0.4528 -3.2852 N 0 0 0 0 0 0 5.2658 0.4691 -6.8573 C 0 0 0 0 0 0 -1.4310 4.0880 -1.0478 C 0 0 0 0 0 0 -1.1209 5.4464 -1.2976 C 0 0 0 0 0 0 -1.6693 6.1215 -2.4047 C 0 0 0 0 0 0 -2.5404 5.4477 -3.2794 C 0 0 0 0 0 0 -2.8600 4.0981 -3.0451 C 0 0 0 0 0 0 -2.3116 3.4226 -1.9378 C 0 0 0 0 0 0 -1.0891 3.9879 3.6700 H 0 0 0 0 0 0 -1.3233 2.4271 2.9023 H 0 0 0 0 0 0 0.2620 3.2021 2.8696 H 0 0 0 0 0 0 -0.7233 5.0971 1.5051 H 0 0 0 0 0 0 -2.2629 4.2945 1.5107 H 0 0 0 0 0 0 -2.1091 1.6371 0.4350 H 0 0 0 0 0 0 3.0231 2.0009 0.1851 H 0 0 0 0 0 0 2.3659 0.3801 0.1629 H 0 0 0 0 0 0 4.5758 0.8414 -1.2225 H 0 0 0 0 0 0 3.0422 1.0322 -4.8390 H 0 0 0 0 0 0 5.9928 1.1982 -7.2144 H 0 0 0 0 0 0 5.6070 -0.5227 -7.1535 H 0 0 0 0 0 0 4.3159 0.6645 -7.3544 H 0 0 0 0 0 0 -0.4451 5.9802 -0.6444 H 0 0 0 0 0 0 -1.4168 7.1565 -2.5847 H 0 0 0 0 0 0 -2.9591 5.9639 -4.1312 H 0 0 0 0 0 0 -3.5253 3.5776 -3.7189 H 0 0 0 0 0 0 -2.5774 2.3859 -1.7951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02622008 > 3_R_9_4_20_2 > -50.146 > 9.21617e-05 > 1 > 3_R_9_4_20_2 > 3_R_9_4_20_2 > ZINC02622008-1088 $$$$ ZINC02622009 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.6887 3.2620 -2.4160 C 0 0 0 0 0 0 -1.7597 3.9943 -1.0604 C 0 0 0 0 0 0 -0.9633 3.3501 0.1075 C 0 0 2 0 0 0 0.5490 3.3350 -0.1462 C 0 0 0 0 0 0 1.2509 4.3382 -0.2894 O 0 0 0 0 0 0 0.9651 2.0687 -0.1872 N 0 0 0 0 0 0 -0.0392 1.2192 0.0496 C 0 0 0 0 0 0 0.0480 -0.0005 0.1552 O 0 0 0 0 0 0 -1.1736 1.9126 0.1495 N 0 0 0 0 0 0 2.3664 1.6687 -0.3154 C 0 0 0 0 0 0 2.7338 1.4239 -1.7828 C 0 0 0 0 0 0 1.8810 1.5518 -2.6632 O 0 0 0 0 0 0 4.0089 1.0745 -2.0047 N 0 0 0 0 0 0 4.6506 0.7845 -3.2265 C 0 0 0 0 0 0 4.0690 0.8013 -4.5246 C 0 0 0 0 0 0 5.1111 0.4504 -5.3345 C 0 0 0 0 0 0 6.2316 0.2379 -4.5938 O 0 0 0 0 0 0 5.9268 0.4542 -3.2450 N 0 0 0 0 0 0 5.2399 0.2669 -6.8063 C 0 0 0 0 0 0 -1.2683 4.0405 1.4505 C 0 0 0 0 0 0 -1.0448 5.4309 1.5953 C 0 0 0 0 0 0 -1.3259 6.0865 2.8090 C 0 0 0 0 0 0 -1.8407 5.3612 3.8983 C 0 0 0 0 0 0 -2.0729 3.9799 3.7708 C 0 0 0 0 0 0 -1.7909 3.3236 2.5569 C 0 0 0 0 0 0 -2.2548 3.8032 -3.1743 H 0 0 0 0 0 0 -0.6624 3.1779 -2.7769 H 0 0 0 0 0 0 -2.1052 2.2562 -2.3581 H 0 0 0 0 0 0 -2.8081 4.0693 -0.7698 H 0 0 0 0 0 0 -1.4223 5.0215 -1.2064 H 0 0 0 0 0 0 -2.0701 1.4864 0.3101 H 0 0 0 0 0 0 3.0203 2.4395 0.0962 H 0 0 0 0 0 0 2.5555 0.7599 0.2585 H 0 0 0 0 0 0 4.6094 1.0045 -1.2004 H 0 0 0 0 0 0 3.0545 1.0327 -4.8133 H 0 0 0 0 0 0 5.5488 -0.7517 -7.0406 H 0 0 0 0 0 0 4.2919 0.4588 -7.3083 H 0 0 0 0 0 0 5.9853 0.9492 -7.2145 H 0 0 0 0 0 0 -0.6417 6.0063 0.7736 H 0 0 0 0 0 0 -1.1436 7.1474 2.9036 H 0 0 0 0 0 0 -2.0562 5.8638 4.8303 H 0 0 0 0 0 0 -2.4687 3.4215 4.6070 H 0 0 0 0 0 0 -1.9838 2.2629 2.4999 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02622009 > 3_S_9_4_20_2 > -50.7574 > 6.42351e-05 > 1 > 3_S_9_4_20_2 > 3_S_9_4_20_2 > ZINC02622009-1089 $$$$ ZINC02624806 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.0994 3.2341 1.6347 C 0 0 0 0 0 0 1.7606 3.9111 1.2925 C 0 0 0 0 0 0 1.9440 5.4303 1.1493 C 0 0 0 0 0 0 1.0908 3.3160 0.0352 C 0 0 0 0 0 0 0.6877 1.8841 0.1808 C 0 0 0 0 0 0 -0.4514 1.5167 0.7778 N 0 0 0 0 0 0 -0.6054 0.1382 0.8185 N 0 0 0 0 0 0 0.4292 -0.4988 0.2577 C 0 0 0 0 0 0 1.6877 0.5474 -0.3788 S 0 0 0 0 0 0 0.5421 -1.9065 0.1578 N 0 0 0 0 0 0 -0.2899 -2.8673 0.5986 C 0 0 0 0 0 0 -1.3402 -2.6472 1.1952 O 0 0 0 0 0 0 0.2145 -4.2033 0.2826 C 0 0 0 0 0 0 1.5205 -4.5001 0.4944 C 0 0 0 0 0 0 2.0642 -5.8308 0.2544 C 0 0 0 0 0 0 3.2476 -6.1160 0.3945 O 0 0 0 0 0 0 1.1818 -6.7575 -0.1530 N 0 0 0 0 0 0 1.5486 -7.6826 -0.3092 H 0 0 0 0 0 0 -0.1938 -6.5332 -0.4020 C 0 0 0 0 0 0 -0.7352 -5.2418 -0.2024 C 0 0 0 0 0 0 -2.1053 -5.0321 -0.5005 C 0 0 0 0 0 0 -2.9100 -6.0927 -0.9605 C 0 0 0 0 0 0 -2.3587 -7.3749 -1.1381 C 0 0 0 0 0 0 -0.9974 -7.5961 -0.8616 C 0 0 0 0 0 0 3.8130 3.3210 0.8148 H 0 0 0 0 0 0 3.5528 3.6866 2.5174 H 0 0 0 0 0 0 2.9679 2.1743 1.8543 H 0 0 0 0 0 0 1.0828 3.7486 2.1330 H 0 0 0 0 0 0 0.9907 5.9279 0.9669 H 0 0 0 0 0 0 2.3662 5.8637 2.0567 H 0 0 0 0 0 0 2.6112 5.6763 0.3225 H 0 0 0 0 0 0 1.7533 3.4065 -0.8259 H 0 0 0 0 0 0 0.1938 3.8863 -0.2100 H 0 0 0 0 0 0 1.3594 -2.2381 -0.3241 H 0 0 0 0 0 0 2.2015 -3.7633 0.8945 H 0 0 0 0 0 0 -2.5677 -4.0636 -0.3793 H 0 0 0 0 0 0 -3.9549 -5.9189 -1.1751 H 0 0 0 0 0 0 -2.9795 -8.1863 -1.4899 H 0 0 0 0 0 0 -0.5794 -8.5813 -1.0087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 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 39 1 0 0 0 M END > ZINC02624806 > -16.7505 > 0.000115044 > 1 > ZINC02624806-1090 $$$$ ZINC02624887 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.7258 3.9130 0.0359 C 0 0 0 0 0 0 -1.2210 3.7457 0.0805 C 0 0 0 0 0 0 -0.3785 4.8265 -0.2614 C 0 0 0 0 0 0 1.0263 4.6850 -0.2232 C 0 0 0 0 0 0 1.6203 3.4609 0.1586 C 0 0 0 0 0 0 0.7451 2.3976 0.4965 C 0 0 0 0 0 0 -0.6531 2.5146 0.4671 C 0 0 0 0 0 0 1.4872 1.2915 0.8522 O 0 0 0 0 0 0 2.8037 1.6467 0.7322 C 0 0 0 0 0 0 2.9554 2.9549 0.3313 C 0 0 0 0 0 0 4.2545 3.6895 0.1066 C 0 0 0 0 0 0 4.4331 4.8770 1.0623 C 0 0 0 0 0 0 5.1721 5.8011 0.7344 O 0 0 0 0 0 0 3.7485 4.8262 2.2179 N 0 0 0 0 0 0 3.6822 5.7777 3.2681 C 0 0 0 0 0 0 2.5394 5.7490 4.0978 C 0 0 0 0 0 0 2.4153 6.6551 5.1698 C 0 0 0 0 0 0 3.4418 7.5835 5.4209 C 0 0 0 0 0 0 4.5915 7.6162 4.6098 C 0 0 0 0 0 0 4.7141 6.7111 3.5364 C 0 0 0 0 0 0 3.2594 8.7356 6.7793 S 0 0 0 0 0 0 2.8364 8.0096 7.9833 O 0 0 0 0 0 0 4.4166 9.6395 6.7960 O 0 0 0 0 0 0 1.9344 9.6784 6.2891 N 0 0 0 0 0 0 -3.0843 4.3522 0.9672 H 0 0 0 0 0 0 -3.0183 4.5665 -0.7866 H 0 0 0 0 0 0 -3.2245 2.9537 -0.1058 H 0 0 0 0 0 0 -0.8087 5.7742 -0.5571 H 0 0 0 0 0 0 1.6573 5.5211 -0.4869 H 0 0 0 0 0 0 -1.2660 1.6685 0.7371 H 0 0 0 0 0 0 3.5099 0.8623 0.9706 H 0 0 0 0 0 0 5.1084 3.0228 0.2298 H 0 0 0 0 0 0 4.3024 4.0627 -0.9172 H 0 0 0 0 0 0 3.1235 4.0360 2.2780 H 0 0 0 0 0 0 1.7444 5.0404 3.9142 H 0 0 0 0 0 0 1.5421 6.6472 5.8062 H 0 0 0 0 0 0 5.3760 8.3302 4.8148 H 0 0 0 0 0 0 5.6107 6.7446 2.9345 H 0 0 0 0 0 0 2.2422 10.3098 5.5531 H 0 0 0 0 0 0 1.6079 10.2044 7.0966 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02624887 > -20.3279 > 0.000101985 > 1 > ZINC02624887-1091 $$$$ ZINC02626208 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 7.9698 -2.1065 -5.2884 C 0 0 0 0 0 0 7.0462 -1.3411 -4.5545 C 0 0 0 0 0 0 6.3319 -1.9245 -3.4902 C 0 0 0 0 0 0 6.5300 -3.2854 -3.1453 C 0 0 0 0 0 0 7.4696 -4.0472 -3.8913 C 0 0 0 0 0 0 8.1817 -3.4568 -4.9560 C 0 0 0 0 0 0 7.6985 -5.4002 -3.5737 C 0 0 0 0 0 0 6.9933 -6.0051 -2.5196 C 0 0 0 0 0 0 6.0580 -5.2613 -1.7785 C 0 0 0 0 0 0 5.8223 -3.8968 -2.0743 C 0 0 0 0 0 0 4.8531 -3.1340 -1.3637 N 0 0 0 0 0 0 4.4244 -3.2648 -0.0960 C 0 0 0 0 0 0 4.8058 -4.1392 0.6776 O 0 0 0 0 0 0 3.3894 -2.2509 0.3906 C 0 0 0 0 0 0 3.3526 -0.6917 -0.5491 S 0 0 0 0 0 0 2.0482 0.1970 0.3562 C 0 0 0 0 0 0 1.3276 -0.1485 1.3681 N 0 0 0 0 0 0 0.5424 0.9377 1.5465 N 0 0 0 0 0 0 -0.1728 0.9437 2.2578 H 0 0 0 0 0 0 0.7377 1.9072 0.6597 C 0 0 0 0 0 0 0.0819 2.9369 0.5425 O 0 0 0 0 0 0 1.7549 1.4784 -0.0858 N 0 0 0 0 0 0 2.2181 2.0196 -1.3345 C 0 0 0 0 0 0 2.3529 3.5147 -1.5359 C 0 0 0 0 0 0 3.5903 2.6514 -1.4118 C 0 0 0 0 0 0 8.5187 -1.6582 -6.1040 H 0 0 0 0 0 0 6.8882 -0.3023 -4.8066 H 0 0 0 0 0 0 5.6415 -1.2999 -2.9458 H 0 0 0 0 0 0 8.8954 -4.0373 -5.5226 H 0 0 0 0 0 0 8.4136 -5.9814 -4.1379 H 0 0 0 0 0 0 7.1653 -7.0442 -2.2794 H 0 0 0 0 0 0 5.5214 -5.7629 -0.9867 H 0 0 0 0 0 0 4.5033 -2.3223 -1.8468 H 0 0 0 0 0 0 3.5917 -2.0244 1.4383 H 0 0 0 0 0 0 2.4043 -2.7164 0.3527 H 0 0 0 0 0 0 1.8932 1.4713 -2.2173 H 0 0 0 0 0 0 2.1108 3.9113 -2.5201 H 0 0 0 0 0 0 2.1250 4.1781 -0.7032 H 0 0 0 0 0 0 4.1670 2.7362 -0.4925 H 0 0 0 0 0 0 4.1748 2.4774 -2.3132 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02626208 > 33.4609 > 8.25882e-05 > 1 > ZINC02626208-1092 $$$$ ZINC02627708 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.6176 0.1146 0.5078 C 0 0 0 0 0 0 0.3848 1.6234 0.3670 C 0 0 0 0 0 0 -0.4885 2.1949 1.4974 C 0 0 0 0 0 0 -0.6735 3.6410 1.3491 N 0 0 0 0 0 0 -1.7450 4.1487 0.6856 C 0 0 0 0 0 0 -2.6057 3.4529 0.1467 O 0 0 0 0 0 0 -1.8336 5.6519 0.6592 C 0 0 0 0 0 0 -2.9601 6.2736 0.0735 C 0 0 0 0 0 0 -3.0837 7.6733 0.0733 C 0 0 0 0 0 0 -2.0842 8.4579 0.6708 C 0 0 0 0 0 0 -0.9577 7.8468 1.2536 C 0 0 0 0 0 0 -0.7962 6.4347 1.2412 C 0 0 0 0 0 0 0.3666 5.6936 1.8348 C 0 0 0 0 0 0 0.3549 4.3953 1.8779 N 0 0 0 0 0 0 1.5793 6.4097 2.3698 C 0 0 0 0 0 0 1.8329 7.5865 2.1178 O 0 0 0 0 0 0 2.3950 5.6177 3.0952 N 0 0 0 0 0 0 3.5466 5.9025 3.7608 C 0 0 0 0 0 0 4.4173 4.9692 4.2941 C 0 0 0 0 0 0 5.5172 5.5650 4.9924 C 0 0 0 0 0 0 5.5010 6.9325 4.9637 C 0 0 0 0 0 0 4.1207 7.5288 4.0961 S 0 0 0 0 0 0 4.2147 3.4889 4.1887 C 0 0 0 0 0 0 3.1151 2.9611 4.0488 O 0 0 0 0 0 0 5.3245 2.7599 4.1751 N 0 0 0 0 0 0 -0.3249 -0.4335 0.4863 H 0 0 0 0 0 0 1.2379 -0.2605 -0.3066 H 0 0 0 0 0 0 1.1224 -0.1206 1.4454 H 0 0 0 0 0 0 1.3482 2.1350 0.3533 H 0 0 0 0 0 0 -0.0859 1.8256 -0.5962 H 0 0 0 0 0 0 -1.4512 1.6800 1.5251 H 0 0 0 0 0 0 -0.0222 1.9894 2.4629 H 0 0 0 0 0 0 -3.7404 5.6717 -0.3722 H 0 0 0 0 0 0 -3.9488 8.1421 -0.3740 H 0 0 0 0 0 0 -2.1798 9.5342 0.6866 H 0 0 0 0 0 0 -0.2363 8.5040 1.7111 H 0 0 0 0 0 0 2.0995 4.6477 3.1460 H 0 0 0 0 0 0 6.2726 4.9783 5.4936 H 0 0 0 0 0 0 6.1992 7.6313 5.4016 H 0 0 0 0 0 0 6.2223 3.2118 4.2114 H 0 0 0 0 0 0 5.2326 1.7627 4.0717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02627708 > 38.26 > 0.000124596 > 1 > ZINC02627708-1093 $$$$ ZINC02628513 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.4369 4.2526 -0.1176 C 0 0 0 0 0 0 1.3422 3.5131 0.4025 O 0 0 0 0 0 0 1.3393 2.1464 0.2301 C 0 0 0 0 0 0 0.2278 1.4428 0.7333 C 0 0 0 0 0 0 0.1393 0.0434 0.6022 C 0 0 0 0 0 0 1.1721 -0.6827 -0.0266 C 0 0 0 0 0 0 2.2830 0.0195 -0.5481 C 0 0 0 0 0 0 2.3692 1.4204 -0.4179 C 0 0 0 0 0 0 1.0559 -2.1730 -0.1687 C 0 0 0 0 0 0 -0.0359 -2.7221 -0.2922 O 0 0 0 0 0 0 2.2061 -2.8498 -0.0813 N 0 0 0 0 0 0 2.2974 -4.3019 -0.1546 C 0 0 0 0 0 0 3.7536 -4.7710 -0.0263 C 0 0 0 0 0 0 3.8739 -6.2812 -0.1004 C 0 0 0 0 0 0 3.7911 -7.0559 1.0776 C 0 0 0 0 0 0 3.8977 -8.4595 1.0084 C 0 0 0 0 0 0 4.0820 -9.0842 -0.2394 C 0 0 0 0 0 0 4.1683 -8.3194 -1.4186 C 0 0 0 0 0 0 4.0616 -6.9157 -1.3481 C 0 0 0 0 0 0 4.2387 -10.8666 -0.3112 S 0 0 0 0 0 0 3.0263 -11.4888 0.2343 O 0 0 0 0 0 0 4.7649 -11.2408 -1.6304 O 0 0 0 0 0 0 5.4881 -11.1813 0.7968 N 0 0 0 0 0 0 3.3768 3.9544 0.3486 H 0 0 0 0 0 0 2.5166 4.1389 -1.1996 H 0 0 0 0 0 0 2.2870 5.3117 0.0918 H 0 0 0 0 0 0 -0.5687 1.9854 1.2214 H 0 0 0 0 0 0 -0.7268 -0.4770 0.9874 H 0 0 0 0 0 0 3.0717 -0.5061 -1.0655 H 0 0 0 0 0 0 3.2340 1.9170 -0.8301 H 0 0 0 0 0 0 3.0436 -2.3152 0.0810 H 0 0 0 0 0 0 1.6886 -4.7412 0.6382 H 0 0 0 0 0 0 1.8735 -4.6421 -1.1015 H 0 0 0 0 0 0 4.3632 -4.3290 -0.8157 H 0 0 0 0 0 0 4.1780 -4.4292 0.9189 H 0 0 0 0 0 0 3.6426 -6.5804 2.0368 H 0 0 0 0 0 0 3.8353 -9.0663 1.9003 H 0 0 0 0 0 0 4.3118 -8.8137 -2.3688 H 0 0 0 0 0 0 4.1216 -6.3319 -2.2558 H 0 0 0 0 0 0 5.4727 -12.1758 1.0113 H 0 0 0 0 0 0 6.3728 -10.9216 0.3671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02628513 > -17.9263 > 0.000145948 > 1 > ZINC02628513-1094 $$$$ ZINC02629084 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 0.5710 0.9985 -5.6191 C 0 0 0 0 0 0 -0.6852 1.5589 -5.0198 C 0 0 0 0 0 0 -1.6840 2.2326 -5.7895 C 0 0 0 0 0 0 -2.7527 2.6559 -5.0454 C 0 0 0 0 0 0 -2.5671 2.2315 -3.3690 S 0 0 0 0 0 0 -1.0102 1.4885 -3.6822 C 0 0 0 0 0 0 -0.2998 0.8745 -2.5320 C 0 0 0 0 0 0 0.5354 -0.0106 -2.7036 O 0 0 0 0 0 0 -0.5694 1.3686 -1.3174 N 0 0 0 0 0 0 0.0642 0.9007 -0.0919 C 0 0 0 0 0 0 -0.4974 1.6357 1.1331 C 0 0 0 0 0 0 0.1474 1.1683 2.4241 C 0 0 0 0 0 0 -0.4040 0.0807 3.1365 C 0 0 0 0 0 0 0.1975 -0.3569 4.3336 C 0 0 0 0 0 0 1.3515 0.2919 4.8117 C 0 0 0 0 0 0 1.9067 1.3786 4.1091 C 0 0 0 0 0 0 1.3041 1.8152 2.9120 C 0 0 0 0 0 0 2.0921 -0.2581 6.3465 S 0 0 0 0 0 0 2.4829 -1.6680 6.2266 O 0 0 0 0 0 0 3.0422 0.7637 6.8051 O 0 0 0 0 0 0 0.7883 -0.2057 7.4352 N 0 0 0 0 0 0 0.5903 -0.0889 -5.5405 H 0 0 0 0 0 0 0.6667 1.2545 -6.6741 H 0 0 0 0 0 0 1.4557 1.3778 -5.1070 H 0 0 0 0 0 0 -1.5855 2.3781 -6.8561 H 0 0 0 0 0 0 -3.6370 3.1804 -5.3786 H 0 0 0 0 0 0 -1.2485 2.1107 -1.2603 H 0 0 0 0 0 0 -0.0945 -0.1748 0.0083 H 0 0 0 0 0 0 1.1426 1.0547 -0.1640 H 0 0 0 0 0 0 -0.3440 2.7109 1.0299 H 0 0 0 0 0 0 -1.5756 1.4835 1.2013 H 0 0 0 0 0 0 -1.2858 -0.4243 2.7680 H 0 0 0 0 0 0 -0.2118 -1.1881 4.8896 H 0 0 0 0 0 0 2.7919 1.8675 4.4899 H 0 0 0 0 0 0 1.7360 2.6452 2.3708 H 0 0 0 0 0 0 0.6076 0.7662 7.6747 H 0 0 0 0 0 0 1.0507 -0.7358 8.2632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC02629084 > -13.3808 > 0.000151306 > 1 > ZINC02629084-1095 $$$$ ZINC02635905 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.7500 12.1990 0.6447 C 0 0 0 0 0 0 -2.0544 10.7729 0.2336 C 0 0 0 0 0 0 -3.3277 10.4410 -0.2690 C 0 0 0 0 0 0 -3.6118 9.1158 -0.6529 C 0 0 0 0 0 0 -2.6233 8.1188 -0.5252 C 0 0 0 0 0 0 -1.3446 8.4388 -0.0080 C 0 0 0 0 0 0 -1.0685 9.7734 0.3598 C 0 0 0 0 0 0 -0.2893 7.4961 0.1341 N 0 0 0 0 0 0 -0.3402 6.1522 0.1630 C 0 0 0 0 0 0 -1.3745 5.4893 0.0843 O 0 0 0 0 0 0 1.0094 5.4475 0.3250 C 0 0 0 0 0 0 0.8130 4.0414 0.3544 O 0 0 0 0 0 0 1.8622 3.2247 0.4907 C 0 0 0 0 0 0 3.0284 3.6076 0.5968 O 0 0 0 0 0 0 1.4585 1.8191 0.4987 C 0 0 0 0 0 0 2.2459 0.6816 0.6169 C 0 0 0 0 0 0 3.6322 0.4782 0.7630 C 0 0 0 0 0 0 4.1028 -0.8508 0.8559 C 0 0 0 0 0 0 3.1974 -1.9380 0.8026 C 0 0 0 0 0 0 1.8106 -1.7090 0.6556 C 0 0 0 0 0 0 1.3591 -0.3822 0.5646 C 0 0 0 0 0 0 0.0720 -0.0003 0.4224 N 0 0 0 0 0 0 0.1502 1.3780 0.3828 N 0 0 0 0 0 0 -0.6581 1.9801 0.2815 H 0 0 0 0 0 0 -4.9797 8.7581 -1.1972 C 0 0 0 0 0 0 -1.9835 12.3439 1.6997 H 0 0 0 0 0 0 -0.6969 12.4346 0.4892 H 0 0 0 0 0 0 -2.3409 12.9069 0.0625 H 0 0 0 0 0 0 -4.0879 11.2039 -0.3616 H 0 0 0 0 0 0 -2.8668 7.1141 -0.8363 H 0 0 0 0 0 0 -0.0976 10.0401 0.7507 H 0 0 0 0 0 0 0.6240 7.8958 0.2754 H 0 0 0 0 0 0 1.4812 5.7838 1.2502 H 0 0 0 0 0 0 1.6595 5.7224 -0.5078 H 0 0 0 0 0 0 4.3193 1.3109 0.8032 H 0 0 0 0 0 0 5.1612 -1.0380 0.9685 H 0 0 0 0 0 0 3.5667 -2.9502 0.8745 H 0 0 0 0 0 0 1.1091 -2.5285 0.6135 H 0 0 0 0 0 0 -5.6192 8.3923 -0.3936 H 0 0 0 0 0 0 -5.4604 9.6242 -1.6526 H 0 0 0 0 0 0 -4.9032 7.9788 -1.9561 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 21 1 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 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02635905 > 20.9802 > 0.000102619 > 1 > ZINC02635905-1096 $$$$ ZINC02636591 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.2533 -0.4698 -0.0411 C 0 0 0 0 0 0 1.0479 -0.0113 -0.8098 C 0 0 0 0 0 0 0.7092 -0.5361 -2.0960 C 0 0 0 0 0 0 -0.4262 0.0122 -2.6296 C 0 0 0 0 0 0 -1.1215 1.1978 -1.5653 S 0 0 0 0 0 0 0.1477 0.9430 -0.3823 C 0 0 0 0 0 0 0.1194 1.7251 0.8630 C 0 0 0 0 0 0 0.9676 1.6114 1.7475 O 0 0 0 0 0 0 -0.9208 2.5686 0.9327 O 0 0 0 0 0 0 -1.0856 3.3966 2.0800 C 0 0 0 0 0 0 -2.3380 4.2635 1.9192 C 0 0 0 0 0 0 -2.6152 5.0812 2.7929 O 0 0 0 0 0 0 -3.0602 4.0659 0.8006 N 0 0 0 0 0 0 -4.2522 4.6935 0.3452 C 0 0 0 0 0 0 -4.6650 4.3843 -0.9820 C 0 0 0 0 0 0 -5.8388 4.9427 -1.5411 C 0 0 0 0 0 0 -6.5780 5.8111 -0.7261 C 0 0 0 0 0 0 -6.1924 6.1144 0.5610 C 0 0 0 0 0 0 -5.0344 5.5764 1.1432 C 0 0 0 0 0 0 -7.1557 6.9934 1.0639 N 0 0 0 0 0 0 -7.1443 7.3948 1.9875 H 0 0 0 0 0 0 -8.0920 7.2230 0.1302 C 0 0 0 0 0 0 -9.0718 7.9456 0.2505 O 0 0 0 0 0 0 -7.7603 6.5158 -0.9615 N 0 0 0 0 0 0 -8.2855 6.4975 -1.8202 H 0 0 0 0 0 0 1.9690 -0.8972 0.9209 H 0 0 0 0 0 0 2.8130 -1.2317 -0.5836 H 0 0 0 0 0 0 2.9352 0.3582 0.1547 H 0 0 0 0 0 0 1.3073 -1.2939 -2.5827 H 0 0 0 0 0 0 -0.8942 -0.2074 -3.5790 H 0 0 0 0 0 0 -1.1894 2.7892 2.9809 H 0 0 0 0 0 0 -0.2191 4.0471 2.2118 H 0 0 0 0 0 0 -2.6530 3.3721 0.1897 H 0 0 0 0 0 0 -4.0766 3.7115 -1.5893 H 0 0 0 0 0 0 -6.1490 4.7086 -2.5488 H 0 0 0 0 0 0 -4.7773 5.8375 2.1581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC02636591 > -4.09609 > 8.39065e-05 > 1 > ZINC02636591-1097 $$$$ ZINC02636918 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 11.9060 9.6195 -0.0876 C 0 0 0 0 0 0 10.7522 8.6384 -0.0722 C 0 0 0 0 0 0 10.2733 8.0904 -1.2810 C 0 0 0 0 0 0 9.1978 7.1809 -1.2670 C 0 0 0 0 0 0 8.5994 6.8195 -0.0442 C 0 0 0 0 0 0 9.0729 7.3660 1.1645 C 0 0 0 0 0 0 10.1485 8.2756 1.1504 C 0 0 0 0 0 0 7.5225 5.9088 -0.0301 N 0 0 0 0 0 0 7.6550 4.5332 0.0785 C 0 0 0 0 0 0 6.3996 3.9993 0.0559 C 0 0 0 0 0 0 5.4578 5.0615 -0.0696 C 0 0 0 0 0 0 6.1723 6.2367 -0.1215 C 0 0 0 0 0 0 5.7103 7.6618 -0.2503 C 0 0 0 0 0 0 3.9738 4.9870 -0.1376 C 0 0 0 0 0 0 3.2535 5.9814 -0.2466 O 0 0 0 0 0 0 3.3794 3.5801 -0.0631 C 0 0 0 0 0 0 1.5582 3.5524 -0.1515 S 0 0 0 0 0 0 1.3285 1.8176 -0.0348 C 0 0 0 0 0 0 0.1045 1.2778 -0.0558 N 0 0 0 0 0 0 -0.7709 1.7635 -0.1353 H 0 0 0 0 0 0 0.3584 -0.0270 0.0532 C 0 0 0 0 0 0 1.6515 -0.3210 0.1393 N 0 0 0 0 0 0 2.2973 0.9022 0.0811 N 0 0 0 0 0 0 -0.6641 -0.9495 0.0705 N 0 0 0 0 0 0 8.9889 3.8682 0.1941 C 0 0 0 0 0 0 11.5315 10.6388 -0.1839 H 0 0 0 0 0 0 12.4874 9.5522 0.8324 H 0 0 0 0 0 0 12.5769 9.4193 -0.9236 H 0 0 0 0 0 0 10.7260 8.3650 -2.2228 H 0 0 0 0 0 0 8.8274 6.7594 -2.1901 H 0 0 0 0 0 0 8.6072 7.0859 2.0981 H 0 0 0 0 0 0 10.5050 8.6928 2.0811 H 0 0 0 0 0 0 6.1808 2.9430 0.1234 H 0 0 0 0 0 0 5.0590 7.9291 0.5820 H 0 0 0 0 0 0 6.5305 8.3782 -0.2650 H 0 0 0 0 0 0 5.1425 7.7978 -1.1708 H 0 0 0 0 0 0 3.6993 3.1155 0.8695 H 0 0 0 0 0 0 3.7863 2.9861 -0.8812 H 0 0 0 0 0 0 -1.6409 -0.7132 0.0044 H 0 0 0 0 0 0 -0.4323 -1.9292 0.1544 H 0 0 0 0 0 0 9.6074 4.0824 -0.6778 H 0 0 0 0 0 0 9.5209 4.2144 1.0805 H 0 0 0 0 0 0 8.8807 2.7863 0.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02636918 > -22.4449 > 0.000126241 > 1 > ZINC02636918-1098 $$$$ ZINC02637648 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5943 3.1370 -0.0999 C 0 0 0 0 0 0 1.1258 1.7181 -0.0467 C 0 0 0 0 0 0 -0.1387 1.2060 -0.0368 C 0 0 0 0 0 0 -0.0518 -0.2155 0.0138 C 0 0 0 0 0 0 1.2850 -0.5421 0.0403 C 0 0 0 0 0 0 2.0065 0.6483 -0.0022 N 0 0 0 0 0 0 3.4118 0.7653 -0.0032 C 0 0 0 0 0 0 4.1274 0.5988 -1.2160 C 0 0 0 0 0 0 5.5364 0.7128 -1.2379 C 0 0 0 0 0 0 6.1876 0.9942 -0.0258 C 0 0 0 0 0 0 5.4898 1.1560 1.1543 C 0 0 0 0 0 0 4.0911 1.0475 1.2045 C 0 0 0 0 0 0 6.3584 1.4178 2.1637 O 0 0 0 0 0 0 7.6367 1.4139 1.5812 C 0 0 0 0 0 0 7.5151 1.1492 0.2069 O 0 0 0 0 0 0 1.9679 -1.8804 0.1024 C 0 0 0 0 0 0 -1.1534 -1.2151 0.0342 C 0 0 0 0 0 0 -0.9584 -2.4319 0.0536 O 0 0 0 0 0 0 -2.5693 -0.6375 0.0261 C 0 0 0 0 0 0 -3.8756 -1.9090 0.0683 S 0 0 0 0 0 0 -5.2657 -0.8400 0.0426 C 0 0 0 0 0 0 -6.5128 -1.3241 0.0639 N 0 0 0 0 0 0 -6.7880 -2.2894 0.0950 H 0 0 0 0 0 0 -7.2566 -0.2175 0.0336 C 0 0 0 0 0 0 -6.5507 0.9077 -0.0047 N 0 0 0 0 0 0 -5.2287 0.4968 0.0012 N 0 0 0 0 0 0 -8.6321 -0.2870 0.0428 N 0 0 0 0 0 0 2.1446 3.3995 0.8038 H 0 0 0 0 0 0 2.2491 3.3000 -0.9563 H 0 0 0 0 0 0 0.7517 3.8228 -0.1889 H 0 0 0 0 0 0 -1.0414 1.7998 -0.0668 H 0 0 0 0 0 0 3.5883 0.3829 -2.1270 H 0 0 0 0 0 0 6.0958 0.5884 -2.1530 H 0 0 0 0 0 0 3.5522 1.1737 2.1315 H 0 0 0 0 0 0 8.2497 0.6428 2.0496 H 0 0 0 0 0 0 8.1083 2.3866 1.7265 H 0 0 0 0 0 0 1.7820 -2.4472 -0.8100 H 0 0 0 0 0 0 3.0467 -1.8044 0.2311 H 0 0 0 0 0 0 1.5872 -2.4669 0.9389 H 0 0 0 0 0 0 -2.6826 0.0205 0.8875 H 0 0 0 0 0 0 -2.6918 -0.0285 -0.8694 H 0 0 0 0 0 0 -9.1553 -1.1470 0.0724 H 0 0 0 0 0 0 -9.1616 0.5731 0.0193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC02637648 > -12.5334 > 0.000133595 > 1 > ZINC02637648-1099 $$$$ ZINC02639567 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.5797 -2.9656 -1.3089 C 0 0 0 0 0 0 -2.9158 -2.4293 0.0903 C 0 0 0 0 0 0 -3.3236 -1.0224 0.0391 N 0 0 0 0 0 0 -4.6351 -0.6689 -0.0071 C 0 0 0 0 0 0 -5.5599 -1.4809 -0.0374 O 0 0 0 0 0 0 -4.9042 0.8128 -0.0016 C 0 0 0 0 0 0 -6.2380 1.2791 0.0447 C 0 0 0 0 0 0 -6.5119 2.6565 0.0918 C 0 0 0 0 0 0 -5.4497 3.5747 0.1047 C 0 0 0 0 0 0 -4.1186 3.1188 0.0558 C 0 0 0 0 0 0 -3.8169 1.7319 -0.0210 C 0 0 0 0 0 0 -2.4336 1.1515 -0.0770 C 0 0 0 0 0 0 -2.2668 -0.1356 -0.0207 N 0 0 0 0 0 0 -1.2110 2.0196 -0.2224 C 0 0 0 0 0 0 -1.2580 3.1935 -0.5865 O 0 0 0 0 0 0 -0.0556 1.3669 0.0181 N 0 0 0 0 0 0 1.2296 1.8125 0.0259 C 0 0 0 0 0 0 2.3568 1.0122 0.0760 C 0 0 0 0 0 0 3.5749 1.7640 0.1331 C 0 0 0 0 0 0 3.3794 3.1172 0.0947 C 0 0 0 0 0 0 1.6901 3.5080 0.0099 S 0 0 0 0 0 0 2.3121 -0.4847 0.1073 C 0 0 0 0 0 0 1.3575 -1.1278 0.5344 O 0 0 0 0 0 0 3.3551 -1.0990 -0.4387 N 0 0 0 0 0 0 -3.4451 -2.9088 -1.9699 H 0 0 0 0 0 0 -1.7682 -2.3982 -1.7657 H 0 0 0 0 0 0 -2.2679 -4.0088 -1.2589 H 0 0 0 0 0 0 -2.0427 -2.5282 0.7379 H 0 0 0 0 0 0 -3.6884 -3.0495 0.5495 H 0 0 0 0 0 0 -7.0583 0.5741 0.0527 H 0 0 0 0 0 0 -7.5339 3.0061 0.1295 H 0 0 0 0 0 0 -5.6529 4.6349 0.1551 H 0 0 0 0 0 0 -3.3498 3.8735 0.0871 H 0 0 0 0 0 0 -0.1681 0.3789 0.2230 H 0 0 0 0 0 0 4.5442 1.2938 0.2066 H 0 0 0 0 0 0 4.1107 3.9122 0.1213 H 0 0 0 0 0 0 4.0940 -0.5588 -0.8555 H 0 0 0 0 0 0 3.3480 -2.1053 -0.4673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02639567 > 37.2595 > 5.83755e-05 > 1 > ZINC02639567-1100 $$$$ ZINC02640211 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.1128 -2.4415 13.9057 C 0 0 0 0 0 0 -0.0583 -1.6233 13.3522 C 0 0 0 0 0 0 0.1227 -1.2992 11.8817 C 0 0 0 0 0 0 0.6518 -0.0524 11.4899 C 0 0 0 0 0 0 0.8222 0.2457 10.1241 C 0 0 0 0 0 0 0.4726 -0.6826 9.1220 C 0 0 0 0 0 0 -0.0581 -1.9389 9.5395 C 0 0 0 0 0 0 -0.2320 -2.2471 10.9013 C 0 0 0 0 0 0 -0.4120 -2.9308 8.1269 S 0 0 0 0 0 0 0.1485 -1.5991 7.1110 C 0 0 0 0 0 0 0.5974 -0.5101 7.7480 N 0 0 0 0 0 0 0.1559 -1.7360 5.7017 N 0 0 0 0 0 0 0.3064 -0.7981 4.7523 C 0 0 0 0 0 0 0.3273 0.4164 4.9406 O 0 0 0 0 0 0 0.3239 -1.3408 3.3513 C 0 0 0 0 0 0 0.9901 -2.5550 3.0421 C 0 0 0 0 0 0 1.0167 -3.0504 1.7191 C 0 0 0 0 0 0 0.3847 -2.3357 0.6786 C 0 0 0 0 0 0 -0.2598 -1.1226 1.0037 C 0 0 0 0 0 0 -0.2967 -0.6118 2.3124 C 0 0 0 0 0 0 -0.7299 -0.7299 -0.2300 N 0 0 0 0 0 0 -0.4097 -1.6143 -1.2127 N 0 0 0 0 0 0 0.2691 -2.5869 -0.6792 N 0 0 0 0 0 0 -1.4308 0.4167 -0.5038 O 0 0 0 0 0 0 0.9680 -2.6631 14.9632 H 0 0 0 0 0 0 1.2172 -3.3898 13.3779 H 0 0 0 0 0 0 2.0530 -1.8985 13.8049 H 0 0 0 0 0 0 -0.1645 -0.6975 13.9198 H 0 0 0 0 0 0 -0.9924 -2.1703 13.4873 H 0 0 0 0 0 0 0.9310 0.6795 12.2349 H 0 0 0 0 0 0 1.2263 1.1996 9.8219 H 0 0 0 0 0 0 -0.6338 -3.2081 11.1860 H 0 0 0 0 0 0 0.0043 -2.6674 5.3541 H 0 0 0 0 0 0 1.5040 -3.1109 3.8128 H 0 0 0 0 0 0 1.5287 -3.9742 1.4927 H 0 0 0 0 0 0 -0.7972 0.3245 2.5172 H 0 0 0 0 0 0 -0.7696 1.0460 -0.7453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 37 1 0 0 0 M END > ZINC02640211 > -7.65866 > 0.000135328 > 1 > ZINC02640211-1101 $$$$ ZINC02643434 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.4614 -2.0852 -0.2469 C 0 0 0 0 0 0 0.5716 -0.6035 -0.1535 C 0 0 0 0 0 0 1.6336 0.2549 -0.1369 C 0 0 0 0 0 0 1.0143 1.5310 -0.0294 C 0 0 0 0 0 0 -0.3012 1.4560 0.0153 N 0 0 0 0 0 0 -0.5949 0.0897 -0.0640 O 0 0 0 0 0 0 1.6571 2.7847 0.0299 N 0 0 0 0 0 0 2.9679 3.0640 -0.0057 C 0 0 0 0 0 0 3.8595 2.2192 -0.1024 O 0 0 0 0 0 0 3.3246 4.5515 0.0832 C 0 0 0 0 0 0 4.7742 4.7474 0.0415 N 0 0 0 0 0 0 5.5423 4.8774 1.1232 C 0 0 0 0 0 0 5.1859 4.8069 2.2982 O 0 0 0 0 0 0 6.9633 5.1687 0.6749 C 0 0 2 0 0 0 7.2717 6.1467 1.0464 H 0 0 0 0 0 0 6.7400 5.2162 -0.7582 N 0 0 0 0 0 0 5.4635 4.9941 -1.0788 C 0 0 0 0 0 0 5.0106 5.0381 -2.2181 O 0 0 0 0 0 0 7.9523 4.0638 1.0950 C 0 0 0 0 0 0 9.3699 4.2686 0.5388 C 0 0 0 0 0 0 10.3259 3.1948 1.0188 C 0 0 0 0 0 0 11.1146 3.4085 2.1687 C 0 0 0 0 0 0 11.9985 2.4071 2.6157 C 0 0 0 0 0 0 12.0956 1.1887 1.9159 C 0 0 0 0 0 0 11.3073 0.9715 0.7694 C 0 0 0 0 0 0 10.4233 1.9724 0.3216 C 0 0 0 0 0 0 -0.1090 -2.3730 -1.1299 H 0 0 0 0 0 0 1.4464 -2.5468 -0.3130 H 0 0 0 0 0 0 -0.0450 -2.4886 0.6299 H 0 0 0 0 0 0 2.6840 0.0103 -0.1922 H 0 0 0 0 0 0 1.0263 3.5644 0.1101 H 0 0 0 0 0 0 2.8459 5.0847 -0.7400 H 0 0 0 0 0 0 2.9109 4.9648 1.0047 H 0 0 0 0 0 0 7.4476 5.4353 -1.4403 H 0 0 0 0 0 0 8.0000 4.0310 2.1851 H 0 0 0 0 0 0 7.5760 3.0866 0.7853 H 0 0 0 0 0 0 9.3565 4.2618 -0.5516 H 0 0 0 0 0 0 9.7521 5.2465 0.8348 H 0 0 0 0 0 0 11.0438 4.3385 2.7142 H 0 0 0 0 0 0 12.6010 2.5728 3.4970 H 0 0 0 0 0 0 12.7727 0.4203 2.2598 H 0 0 0 0 0 0 11.3789 0.0358 0.2340 H 0 0 0 0 0 0 9.8184 1.7960 -0.5563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02643434 > 14_R_16_12_19_15 > -58.2859 > 0.000100597 > 1 > 14_R_16_12_19_15 > 14_R_16_12_19_15 > ZINC02643434-1102 $$$$ ZINC02644838 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.9433 1.2200 0.5773 C 0 0 0 0 0 0 -1.3471 0.1547 1.9862 S 0 0 0 0 0 0 0.0063 0.3695 3.1052 C 0 0 0 0 0 0 1.0832 -0.5344 3.0047 C 0 0 0 0 0 0 2.1741 -0.4497 3.8896 C 0 0 0 0 0 0 2.1919 0.5422 4.8863 C 0 0 0 0 0 0 1.1192 1.4481 4.9939 C 0 0 0 0 0 0 0.0179 1.3765 4.1090 C 0 0 0 0 0 0 -1.0876 2.3818 4.2578 C 0 0 0 0 0 0 -1.4056 3.1446 3.3483 O 0 0 0 0 0 0 -1.6689 2.3973 5.4626 N 0 0 0 0 0 0 -2.7584 3.2945 5.8226 C 0 0 0 0 0 0 -3.3269 2.9455 7.2053 C 0 0 0 0 0 0 -4.4603 3.8708 7.6050 C 0 0 0 0 0 0 -4.1946 5.0266 8.3719 C 0 0 0 0 0 0 -5.2481 5.8881 8.7381 C 0 0 0 0 0 0 -6.5632 5.5938 8.3318 C 0 0 0 0 0 0 -6.8375 4.4425 7.5688 C 0 0 0 0 0 0 -5.7832 3.5812 7.2038 C 0 0 0 0 0 0 -7.8938 6.6866 8.8228 S 0 0 0 0 0 0 -7.6124 8.0472 8.3487 O 0 0 0 0 0 0 -9.1757 6.0271 8.5423 O 0 0 0 0 0 0 -7.7467 6.7216 10.5153 N 0 0 0 0 0 0 -0.0002 0.9123 0.1262 H 0 0 0 0 0 0 -0.8514 2.2583 0.8960 H 0 0 0 0 0 0 -1.7268 1.1601 -0.1777 H 0 0 0 0 0 0 1.0672 -1.3031 2.2457 H 0 0 0 0 0 0 2.9948 -1.1469 3.8026 H 0 0 0 0 0 0 3.0312 0.6121 5.5638 H 0 0 0 0 0 0 1.1523 2.2173 5.7523 H 0 0 0 0 0 0 -1.3502 1.7197 6.1364 H 0 0 0 0 0 0 -2.3934 4.3231 5.8105 H 0 0 0 0 0 0 -3.5453 3.2309 5.0680 H 0 0 0 0 0 0 -3.6930 1.9176 7.2130 H 0 0 0 0 0 0 -2.5418 2.9986 7.9610 H 0 0 0 0 0 0 -3.1854 5.2601 8.6802 H 0 0 0 0 0 0 -5.0618 6.7768 9.3240 H 0 0 0 0 0 0 -7.8524 4.2290 7.2653 H 0 0 0 0 0 0 -5.9951 2.7015 6.6125 H 0 0 0 0 0 0 -8.1022 5.8441 10.8873 H 0 0 0 0 0 0 -8.2964 7.5051 10.8607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02644838 > -8.24352 > 0.0001088 > 1 > ZINC02644838-1103 $$$$ ZINC02646102 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0337 1.3018 1.0354 C 0 0 0 0 0 0 0.0696 1.8645 1.9132 O 0 0 0 0 0 0 -0.3755 3.1427 1.6575 C 0 0 0 0 0 0 0.0507 3.9336 0.5655 C 0 0 0 0 0 0 -0.4644 5.2304 0.3810 C 0 0 0 0 0 0 -1.4152 5.7720 1.2825 C 0 0 0 0 0 0 -1.8331 4.9826 2.3835 C 0 0 0 0 0 0 -1.3169 3.6813 2.5525 C 0 0 0 0 0 0 -2.8120 5.4678 3.3592 C 0 0 0 0 0 0 -3.9674 4.8407 3.7642 C 0 0 0 0 0 0 -4.8453 5.7492 4.9652 S 0 0 0 0 0 0 -3.5739 6.9636 4.8971 C 0 0 0 0 0 0 -2.5983 6.6761 4.0378 N 0 0 0 0 0 0 -3.4849 8.1692 5.6184 N 0 0 0 0 0 0 -4.3391 8.6631 6.5264 C 0 0 0 0 0 0 -5.3319 8.0636 6.9319 O 0 0 0 0 0 0 -3.9333 9.9931 6.9830 C 0 0 0 0 0 0 -4.3554 10.4375 8.1818 C 0 0 0 0 0 0 -3.9915 11.8188 8.6990 C 0 0 0 0 0 0 -3.1155 12.6514 7.7551 C 0 0 0 0 0 0 -2.7567 13.7801 8.0702 O 0 0 0 0 0 0 -2.7569 12.1042 6.5814 N 0 0 0 0 0 0 -3.1498 10.8106 6.1654 N 0 0 0 0 0 0 -1.9701 7.0271 1.1294 O 0 0 0 0 0 0 -1.5420 7.8338 0.0426 C 0 0 0 0 0 0 1.2867 0.2976 1.3753 H 0 0 0 0 0 0 1.9539 1.8876 1.0253 H 0 0 0 0 0 0 0.6465 1.2177 0.0191 H 0 0 0 0 0 0 0.7709 3.5676 -0.1498 H 0 0 0 0 0 0 -0.1131 5.7896 -0.4717 H 0 0 0 0 0 0 -1.6417 3.0859 3.3931 H 0 0 0 0 0 0 -4.3587 3.8984 3.4141 H 0 0 0 0 0 0 -2.6512 8.7059 5.4549 H 0 0 0 0 0 0 -4.9774 9.8223 8.8183 H 0 0 0 0 0 0 -4.9089 12.3729 8.8967 H 0 0 0 0 0 0 -3.4702 11.7124 9.6501 H 0 0 0 0 0 0 -2.1703 12.6264 5.9459 H 0 0 0 0 0 0 -3.2230 10.6627 5.1667 H 0 0 0 0 0 0 -0.4722 8.0399 0.0957 H 0 0 0 0 0 0 -1.7760 7.3687 -0.9159 H 0 0 0 0 0 0 -2.0632 8.7902 0.0795 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC02646102 > 1.34495 > 0.000150002 > 1 > ZINC02646102-1104 $$$$ ZINC02646581 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -7.4841 -5.1355 -5.2124 C 0 0 0 0 0 0 -7.3114 -5.1132 -3.7055 C 0 0 0 0 0 0 -8.1405 -5.7908 -2.8404 C 0 0 0 0 0 0 -7.8773 -5.6927 -1.4522 C 0 0 0 0 0 0 -6.8828 -4.9903 -0.9234 N 0 0 0 0 0 0 -6.0835 -4.3352 -1.7791 C 0 0 0 0 0 0 -6.2886 -4.3900 -3.1705 N 0 0 0 0 0 0 -5.3527 -3.6489 -3.8143 N 0 0 0 0 0 0 -4.6413 -3.1906 -2.7899 C 0 0 0 0 0 0 -5.0280 -3.5674 -1.5314 N 0 0 0 0 0 0 -3.4478 -2.2880 -2.9779 C 0 0 0 0 0 0 -3.0491 -1.9187 -4.0818 O 0 0 0 0 0 0 -2.8736 -1.9345 -1.8259 N 0 0 0 0 0 0 -1.7127 -1.0702 -1.6903 C 0 0 0 0 0 0 -1.2750 -0.9724 -0.2227 C 0 0 0 0 0 0 -0.0852 -0.0796 -0.0529 C 0 0 0 0 0 0 1.2222 -0.4791 0.0636 C 0 0 0 0 0 0 2.0249 0.6417 0.2003 N 0 0 0 0 0 0 3.0281 0.6023 0.3002 H 0 0 0 0 0 0 1.2658 1.7931 0.1759 C 0 0 0 0 0 0 -0.0823 1.3581 0.0148 C 0 0 0 0 0 0 -1.0812 2.3579 -0.0444 C 0 0 0 0 0 0 -0.7522 3.7262 0.0533 C 0 0 0 0 0 0 0.5889 4.1254 0.2130 C 0 0 0 0 0 0 1.6052 3.1537 0.2748 C 0 0 0 0 0 0 -6.5878 -5.5365 -5.6868 H 0 0 0 0 0 0 -8.3350 -5.7474 -5.5103 H 0 0 0 0 0 0 -7.6391 -4.1232 -5.5872 H 0 0 0 0 0 0 -8.9731 -6.3840 -3.2073 H 0 0 0 0 0 0 -8.5154 -6.2169 -0.7466 H 0 0 0 0 0 0 -3.3335 -2.3288 -1.0139 H 0 0 0 0 0 0 -1.9562 -0.0808 -2.0818 H 0 0 0 0 0 0 -0.8972 -1.4603 -2.3023 H 0 0 0 0 0 0 -1.0501 -1.9685 0.1610 H 0 0 0 0 0 0 -2.1012 -0.5967 0.3825 H 0 0 0 0 0 0 1.6435 -1.4756 0.0581 H 0 0 0 0 0 0 -2.1119 2.0628 -0.1679 H 0 0 0 0 0 0 -1.5331 4.4726 0.0045 H 0 0 0 0 0 0 0.8358 5.1754 0.2868 H 0 0 0 0 0 0 2.6344 3.4540 0.3958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02646581 > -15.5106 > 9.52711e-05 > 1 > ZINC02646581-1105 $$$$ ZINC02652000 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.4833 -2.4195 1.9141 C 0 0 0 0 0 0 -1.1708 -2.0000 0.5930 C 0 0 2 0 0 0 -0.4667 -2.2419 -0.2059 H 0 0 0 0 0 0 -1.3998 -0.4787 0.5496 C 0 0 0 0 0 0 -2.5401 -0.0229 0.6403 O 0 0 0 0 0 0 -0.2901 0.2608 0.3950 N 0 0 0 0 0 0 -0.1357 1.6120 0.3426 C 0 0 0 0 0 0 1.0370 2.2745 0.0256 C 0 0 0 0 0 0 0.9151 3.6996 0.1050 C 0 0 0 0 0 0 -0.3421 4.1182 0.4441 C 0 0 0 0 0 0 -1.4078 2.7718 0.6976 S 0 0 0 0 0 0 2.3147 1.5762 -0.3241 C 0 0 0 0 0 0 2.5838 0.4351 0.0399 O 0 0 0 0 0 0 3.1280 2.2403 -1.1370 N 0 0 0 0 0 0 -2.4366 -2.7179 0.3108 N 0 0 0 0 0 0 -3.3776 -3.0889 1.1926 C 0 0 0 0 0 0 -3.3044 -3.0196 2.4195 O 0 0 0 0 0 0 -4.6152 -3.6673 0.5021 C 0 0 1 0 0 0 -4.6750 -4.7177 0.7879 H 0 0 0 0 0 0 -5.9135 -2.9413 0.9493 C 0 0 0 0 0 0 -6.1520 -1.6513 0.1915 C 0 0 0 0 0 0 -5.8377 -1.5409 -1.1057 C 0 0 0 0 0 0 -5.2308 -2.7017 -1.8668 C 0 0 0 0 0 0 -4.2529 -3.5407 -0.9995 C 0 0 1 0 0 0 -4.1349 -4.5292 -1.4438 H 0 0 0 0 0 0 -2.8624 -2.9077 -0.9443 C 0 0 0 0 0 0 -2.2262 -2.6397 -1.9651 O 0 0 0 0 0 0 -0.4112 -3.5038 1.9998 H 0 0 0 0 0 0 0.5310 -2.0228 1.9687 H 0 0 0 0 0 0 -1.0134 -2.0447 2.7909 H 0 0 0 0 0 0 0.5720 -0.2625 0.3085 H 0 0 0 0 0 0 1.7454 4.3646 -0.0804 H 0 0 0 0 0 0 -0.7131 5.1248 0.5736 H 0 0 0 0 0 0 2.8588 3.1420 -1.4917 H 0 0 0 0 0 0 3.9808 1.7876 -1.4229 H 0 0 0 0 0 0 -5.8823 -2.7186 2.0175 H 0 0 0 0 0 0 -6.7780 -3.5885 0.8010 H 0 0 0 0 0 0 -6.6213 -0.8325 0.7194 H 0 0 0 0 0 0 -6.0480 -0.6308 -1.6504 H 0 0 0 0 0 0 -4.7243 -2.3134 -2.7524 H 0 0 0 0 0 0 -6.0427 -3.3296 -2.2340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 26 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 24 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02652000 > 2_R_15_4_1_3 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > -16.6415 > 9.29124e-05 > 1 > 2_R_15_4_1_3 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > 2_R_15_4_1_3 > 18_S_16_24_20_19 > 24_R_26_18_23_25 > ZINC02652000-1106 $$$$ ZINC02653437 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.4820 0.8680 1.6482 C 0 0 0 0 0 0 0.6360 2.3107 1.1865 C 0 0 0 0 0 0 1.7619 2.7889 1.0832 O 0 0 0 0 0 0 -0.5077 2.9596 0.9074 N 0 0 0 0 0 0 -0.7030 4.2967 0.4634 C 0 0 0 0 0 0 0.2740 5.3148 0.5709 C 0 0 0 0 0 0 -0.0029 6.6211 0.1222 C 0 0 0 0 0 0 -1.2633 6.9406 -0.4371 C 0 0 0 0 0 0 -2.2390 5.9237 -0.5319 C 0 0 0 0 0 0 -1.9630 4.6175 -0.0833 C 0 0 0 0 0 0 -1.5900 8.3120 -0.9245 C 0 0 0 0 0 0 -2.6783 8.6223 -1.4095 O 0 0 0 0 0 0 -0.5723 9.1752 -0.7793 O 0 0 0 0 0 0 -0.7305 10.5277 -1.2020 C 0 0 0 0 0 0 0.5538 11.3187 -0.9346 C 0 0 0 0 0 0 0.5895 12.5135 -1.2173 O 0 0 0 0 0 0 1.5757 10.6339 -0.3955 N 0 0 0 0 0 0 2.8800 11.0487 -0.0217 C 0 0 0 0 0 0 3.4014 12.3521 -0.2091 C 0 0 0 0 0 0 4.7164 12.6514 0.1998 C 0 0 0 0 0 0 5.5178 11.6576 0.7947 C 0 0 0 0 0 0 5.0026 10.3604 0.9809 C 0 0 0 0 0 0 3.6896 10.0602 0.5733 C 0 0 0 0 0 0 3.1937 8.8112 0.7525 F 0 0 0 0 0 0 -0.1285 0.8160 2.5495 H 0 0 0 0 0 0 0.0176 0.2637 0.8691 H 0 0 0 0 0 0 1.4578 0.4370 1.8748 H 0 0 0 0 0 0 -1.3437 2.4044 0.9852 H 0 0 0 0 0 0 1.2455 5.1219 1.0011 H 0 0 0 0 0 0 0.7716 7.3674 0.2195 H 0 0 0 0 0 0 -3.2104 6.1435 -0.9531 H 0 0 0 0 0 0 -2.7314 3.8635 -0.1716 H 0 0 0 0 0 0 -0.9553 10.5723 -2.2692 H 0 0 0 0 0 0 -1.5544 11.0031 -0.6664 H 0 0 0 0 0 0 1.3754 9.6597 -0.2162 H 0 0 0 0 0 0 2.8180 13.1384 -0.6632 H 0 0 0 0 0 0 5.1094 13.6477 0.0546 H 0 0 0 0 0 0 6.5259 11.8895 1.1071 H 0 0 0 0 0 0 5.6106 9.5925 1.4355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC02653437 > -15.4149 > 5.5639e-05 > 1 > ZINC02653437-1107 $$$$ ZINC02656491 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 3.8296 3.8835 0.2947 C 0 0 0 0 0 0 2.3585 3.6547 0.2820 C 0 0 0 0 0 0 1.5713 2.6683 -0.2396 C 0 0 0 0 0 0 0.2580 3.0823 0.1174 C 0 0 0 0 0 0 0.2474 4.2146 0.7931 N 0 0 0 0 0 0 1.5914 4.5898 0.9037 O 0 0 0 0 0 0 -0.9473 2.4152 -0.1788 N 0 0 0 0 0 0 -1.1471 1.2679 -0.8457 C 0 0 0 0 0 0 -0.2514 0.5800 -1.3309 O 0 0 0 0 0 0 -2.5972 0.8069 -0.9986 C 0 0 0 0 0 0 -3.8395 1.9086 -0.2377 S 0 0 0 0 0 0 -5.2874 0.9967 -0.6594 C 0 0 0 0 0 0 -5.3628 -0.1608 -1.3427 N 0 0 0 0 0 0 -6.7383 -0.5224 -1.4426 N 0 0 0 0 0 0 -7.3974 0.4228 -0.8241 C 0 0 0 0 0 0 -6.5319 1.3286 -0.3571 N 0 0 0 0 0 0 -7.1753 2.3215 0.2885 C 0 0 0 0 0 0 -6.7422 3.4732 0.9383 C 0 0 0 0 0 0 -7.7559 4.2772 1.5024 C 0 0 0 0 0 0 -9.1205 3.9234 1.4063 C 0 0 0 0 0 0 -9.5393 2.7494 0.7420 C 0 0 0 0 0 0 -8.5354 1.9617 0.1884 C 0 0 0 0 0 0 -8.6515 0.7830 -0.5042 N 0 0 0 0 0 0 -9.5268 0.3251 -0.7035 H 0 0 0 0 0 0 4.2029 3.9249 1.3178 H 0 0 0 0 0 0 4.3540 3.0829 -0.2265 H 0 0 0 0 0 0 4.0758 4.8260 -0.1941 H 0 0 0 0 0 0 1.8830 1.7919 -0.7881 H 0 0 0 0 0 0 -1.7821 2.8678 0.1611 H 0 0 0 0 0 0 -2.8126 0.7061 -2.0630 H 0 0 0 0 0 0 -2.6864 -0.1885 -0.5616 H 0 0 0 0 0 0 -5.7000 3.7459 1.0132 H 0 0 0 0 0 0 -7.4807 5.1851 2.0203 H 0 0 0 0 0 0 -9.8641 4.5681 1.8528 H 0 0 0 0 0 0 -10.5854 2.4883 0.6743 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 M END > ZINC02656491 > -12.7324 > 0.000112266 > 1 > ZINC02656491-1108 $$$$ ZINC02659983 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.8812 -6.1814 2.0557 C 0 0 0 0 0 0 5.8566 -5.5235 2.9963 C 0 0 0 0 0 0 5.5908 -6.4204 4.2140 C 0 0 0 0 0 0 6.2780 -4.1064 3.4454 C 0 0 0 0 0 0 6.4493 -3.1813 2.3219 N 0 0 0 0 0 0 7.6955 -2.8250 1.7702 C 0 0 0 0 0 0 8.9864 -3.2604 2.1298 C 0 0 0 0 0 0 10.0837 -2.7466 1.4031 C 0 0 0 0 0 0 9.8826 -1.8246 0.3475 C 0 0 0 0 0 0 8.5790 -1.4036 0.0012 C 0 0 0 0 0 0 7.4958 -1.9237 0.7334 C 0 0 0 0 0 0 6.0616 -1.6776 0.5990 C 0 0 0 0 0 0 5.5377 -0.8953 -0.2675 N 0 0 0 0 0 0 4.1555 -0.7244 -0.3225 C 0 0 0 0 0 0 3.3773 -1.5495 -1.1820 C 0 0 0 0 0 0 1.9726 -1.4003 -1.2666 C 0 0 0 0 0 0 1.3928 -0.3992 -0.4734 C 0 0 0 0 0 0 2.1425 0.4127 0.3503 C 0 0 0 0 0 0 3.5366 0.2891 0.4538 C 0 0 0 0 0 0 1.2426 1.2832 0.9718 N 0 0 0 0 0 0 1.4936 1.9948 1.6377 H 0 0 0 0 0 0 -0.0049 1.0192 0.5533 C 0 0 0 0 0 0 -1.0228 1.5998 0.9062 O 0 0 0 0 0 0 0.0644 0.0053 -0.3235 N 0 0 0 0 0 0 -0.7220 -0.4066 -0.7977 H 0 0 0 0 0 0 5.4378 -2.5454 1.6903 C 0 0 0 0 0 0 4.2358 -2.6426 1.9494 O 0 0 0 0 0 0 7.0101 -5.6113 1.1355 H 0 0 0 0 0 0 7.8581 -6.2723 2.5314 H 0 0 0 0 0 0 6.5606 -7.1829 1.7666 H 0 0 0 0 0 0 4.9150 -5.4375 2.4502 H 0 0 0 0 0 0 4.8242 -5.9907 4.8600 H 0 0 0 0 0 0 5.2406 -7.4070 3.9085 H 0 0 0 0 0 0 6.4914 -6.5589 4.8133 H 0 0 0 0 0 0 7.1887 -4.1511 4.0417 H 0 0 0 0 0 0 5.5167 -3.6962 4.1120 H 0 0 0 0 0 0 9.1462 -3.9681 2.9301 H 0 0 0 0 0 0 11.0868 -3.0615 1.6543 H 0 0 0 0 0 0 10.7321 -1.4407 -0.1994 H 0 0 0 0 0 0 8.4121 -0.7020 -0.8042 H 0 0 0 0 0 0 3.8620 -2.3082 -1.7788 H 0 0 0 0 0 0 1.3791 -2.0297 -1.9125 H 0 0 0 0 0 0 4.1116 0.9337 1.1014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 M END > ZINC02659983 > 57.0459 > 6.99353e-05 > 1 > ZINC02659983-1109 $$$$ ZINC02662213 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -8.3737 -2.1189 0.7724 C 0 0 0 0 0 0 -6.9584 -1.5794 0.6147 C 0 0 0 0 0 0 -6.6806 -0.1973 0.6120 C 0 0 0 0 0 0 -5.4313 0.2698 0.4734 N 0 0 0 0 0 0 -4.4726 -0.6335 0.3326 C 0 0 0 0 0 0 -4.6045 -1.9486 0.3101 N 0 0 0 0 0 0 -5.8472 -2.4315 0.4476 C 0 0 0 0 0 0 -5.9758 -3.9410 0.4061 C 0 0 0 0 0 0 -2.8061 -0.0453 0.1511 S 0 0 0 0 0 0 -3.0607 1.7615 0.1331 C 0 0 0 0 0 0 -1.7860 2.5819 -0.0441 C 0 0 0 0 0 0 -1.8755 3.8025 -0.1495 O 0 0 0 0 0 0 -0.6293 1.8965 -0.0796 N 0 0 0 0 0 0 0.7081 2.3545 -0.2354 C 0 0 0 0 0 0 1.6959 1.3612 -0.4896 C 0 0 0 0 0 0 3.0605 1.6988 -0.6517 C 0 0 0 0 0 0 3.3946 3.0559 -0.5453 C 0 0 0 0 0 0 2.4497 4.0258 -0.2928 C 0 0 0 0 0 0 1.0898 3.7222 -0.1267 C 0 0 0 0 0 0 3.1361 5.2426 -0.2491 N 0 0 0 0 0 0 2.7090 6.1395 -0.0838 H 0 0 0 0 0 0 4.4439 5.0337 -0.4659 C 0 0 0 0 0 0 5.3185 5.8889 -0.4931 O 0 0 0 0 0 0 4.6213 3.7156 -0.6472 N 0 0 0 0 0 0 5.5054 3.2702 -0.8298 H 0 0 0 0 0 0 -7.7635 0.8527 0.7586 C 0 0 0 0 0 0 -8.8462 -2.2241 -0.2048 H 0 0 0 0 0 0 -8.3818 -3.0928 1.2617 H 0 0 0 0 0 0 -8.9917 -1.4588 1.3807 H 0 0 0 0 0 0 -6.7324 -4.2400 -0.3187 H 0 0 0 0 0 0 -5.0332 -4.4088 0.1198 H 0 0 0 0 0 0 -6.2581 -4.3224 1.3869 H 0 0 0 0 0 0 -3.5370 2.0650 1.0657 H 0 0 0 0 0 0 -3.7471 2.0158 -0.6750 H 0 0 0 0 0 0 -0.7606 0.8958 -0.0206 H 0 0 0 0 0 0 1.4100 0.3220 -0.5668 H 0 0 0 0 0 0 3.8074 0.9437 -0.8475 H 0 0 0 0 0 0 0.3861 4.5138 0.0798 H 0 0 0 0 0 0 -8.5659 0.6761 0.0427 H 0 0 0 0 0 0 -8.1793 0.8276 1.7654 H 0 0 0 0 0 0 -7.3693 1.8538 0.5804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02662213 > -119.986 > 0.000123527 > 1 > ZINC02662213-1110 $$$$ ZINC02663849 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.9883 5.7056 -0.5378 C 0 0 0 0 0 0 -2.8172 4.1956 -0.6590 C 0 0 0 0 0 0 -3.7782 3.5196 -1.0196 O 0 0 0 0 0 0 -1.4846 3.6170 -0.3287 C 0 0 0 0 0 0 -0.3986 4.4220 0.0974 C 0 0 0 0 0 0 0.8490 3.8402 0.4046 C 0 0 0 0 0 0 1.0249 2.4478 0.2903 C 0 0 0 0 0 0 -0.0495 1.6449 -0.1343 C 0 0 0 0 0 0 -1.2973 2.2198 -0.4421 C 0 0 0 0 0 0 0.1730 -0.1294 -0.2486 S 0 0 0 0 0 0 -0.9366 -0.7269 -1.0062 O 0 0 0 0 0 0 1.5759 -0.4216 -0.5756 O 0 0 0 0 0 0 -0.0219 -0.6499 1.3740 N 0 0 0 0 0 0 -0.9616 -0.2646 2.2465 C 0 0 0 0 0 0 -2.3238 -0.1719 1.8993 C 0 0 0 0 0 0 -3.2868 0.2541 2.8440 C 0 0 0 0 0 0 -2.8474 0.5762 4.1528 C 0 0 0 0 0 0 -1.4868 0.4742 4.5042 C 0 0 0 0 0 0 -0.5430 0.0540 3.5498 C 0 0 0 0 0 0 0.7843 -0.0395 3.8674 O 0 0 0 0 0 0 -4.7635 0.3489 2.4214 C 0 0 0 0 0 0 -5.2613 -1.0394 1.9741 C 0 0 0 0 0 0 -5.6853 0.8356 3.5603 C 0 0 0 0 0 0 -4.9006 1.3420 1.2511 C 0 0 0 0 0 0 -2.2951 6.2210 -1.2018 H 0 0 0 0 0 0 -4.0034 5.9898 -0.8143 H 0 0 0 0 0 0 -2.8090 6.0273 0.4876 H 0 0 0 0 0 0 -0.5015 5.4929 0.1958 H 0 0 0 0 0 0 1.6720 4.4613 0.7287 H 0 0 0 0 0 0 1.9739 1.9871 0.5249 H 0 0 0 0 0 0 -2.1060 1.5769 -0.7622 H 0 0 0 0 0 0 0.8632 -0.7431 1.8524 H 0 0 0 0 0 0 -2.6319 -0.4358 0.8985 H 0 0 0 0 0 0 -3.5380 0.9038 4.9141 H 0 0 0 0 0 0 -1.1814 0.7253 5.5088 H 0 0 0 0 0 0 0.9588 0.1219 4.7818 H 0 0 0 0 0 0 -5.1574 -1.7721 2.7752 H 0 0 0 0 0 0 -6.3132 -1.0129 1.6879 H 0 0 0 0 0 0 -4.7084 -1.4179 1.1141 H 0 0 0 0 0 0 -5.4066 1.8311 3.9075 H 0 0 0 0 0 0 -6.7230 0.8946 3.2298 H 0 0 0 0 0 0 -5.6637 0.1578 4.4145 H 0 0 0 0 0 0 -4.3435 1.0232 0.3701 H 0 0 0 0 0 0 -5.9398 1.4555 0.9410 H 0 0 0 0 0 0 -4.5328 2.3307 1.5267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 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 21 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC02663849 > -35.2611 > 0.000140594 > 1 > ZINC02663849-1111 $$$$ ZINC02664125 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.5542 -0.8281 -5.6439 C 0 0 0 0 0 0 6.7655 0.2665 -5.0144 C 0 0 0 0 0 0 5.6721 0.2785 -4.1963 C 0 0 0 0 0 0 5.4481 1.6664 -3.9792 C 0 0 0 0 0 0 6.3232 2.4274 -4.6062 N 0 0 0 0 0 0 7.1732 1.5377 -5.2735 O 0 0 0 0 0 0 4.4299 2.2503 -3.1975 N 0 0 0 0 0 0 3.4627 1.6521 -2.4872 C 0 0 0 0 0 0 3.3123 0.4325 -2.4004 O 0 0 0 0 0 0 2.5112 2.5971 -1.7469 C 0 0 0 0 0 0 1.3817 1.8619 -1.1761 N 0 0 0 0 0 0 1.3133 1.4618 0.0944 C 0 0 0 0 0 0 2.1696 1.6071 0.9657 O 0 0 0 0 0 0 -0.0463 0.8326 0.3273 C 0 0 2 0 0 0 0.0584 -0.2432 0.4732 H 0 0 0 0 0 0 -0.6396 1.0915 -0.9705 N 0 0 0 0 0 0 0.2104 1.6935 -1.8030 C 0 0 0 0 0 0 -0.0611 2.0566 -2.9432 O 0 0 0 0 0 0 -0.8265 1.4838 1.4869 C 0 0 0 0 0 0 -2.3044 1.1322 1.4689 C 0 0 0 0 0 0 -3.2492 2.0526 0.9668 C 0 0 0 0 0 0 -4.6168 1.7176 0.9395 C 0 0 0 0 0 0 -5.0450 0.4630 1.4147 C 0 0 0 0 0 0 -4.1049 -0.4568 1.9179 C 0 0 0 0 0 0 -2.7369 -0.1232 1.9452 C 0 0 0 0 0 0 8.5936 -0.7885 -5.3185 H 0 0 0 0 0 0 7.1508 -1.8043 -5.3757 H 0 0 0 0 0 0 7.5357 -0.7391 -6.7300 H 0 0 0 0 0 0 5.1209 -0.5681 -3.8147 H 0 0 0 0 0 0 4.4480 3.2561 -3.1874 H 0 0 0 0 0 0 2.1527 3.3648 -2.4349 H 0 0 0 0 0 0 3.0666 3.1163 -0.9640 H 0 0 0 0 0 0 -1.5981 0.8766 -1.1984 H 0 0 0 0 0 0 -0.3987 1.1659 2.4392 H 0 0 0 0 0 0 -0.7165 2.5695 1.4619 H 0 0 0 0 0 0 -2.9308 3.0173 0.5981 H 0 0 0 0 0 0 -5.3385 2.4237 0.5547 H 0 0 0 0 0 0 -6.0945 0.2068 1.3946 H 0 0 0 0 0 0 -4.4336 -1.4189 2.2838 H 0 0 0 0 0 0 -2.0224 -0.8356 2.3325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 16 1 0 0 0 14 19 1 0 0 0 16 17 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02664125 > 14_R_16_12_19_15 > -60.4444 > 6.55252e-05 > 1 > 14_R_16_12_19_15 > 14_R_16_12_19_15 > ZINC02664125-1112 $$$$ ZINC02664126 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.0972 2.1532 10.5839 C 0 0 0 0 0 0 -1.9774 2.3078 9.6150 C 0 0 0 0 0 0 -1.8865 2.1572 8.2608 C 0 0 0 0 0 0 -0.5230 2.4626 7.9940 C 0 0 0 0 0 0 0.1523 2.7699 9.0838 N 0 0 0 0 0 0 -0.7728 2.6732 10.1296 O 0 0 0 0 0 0 0.1174 2.4619 6.7376 N 0 0 0 0 0 0 -0.3911 2.1740 5.5308 C 0 0 0 0 0 0 -1.5596 1.8419 5.3262 O 0 0 0 0 0 0 0.5939 2.2739 4.3619 C 0 0 0 0 0 0 -0.0996 2.1431 3.0797 N 0 0 0 0 0 0 -0.1760 1.0092 2.3815 C 0 0 0 0 0 0 0.2780 -0.0895 2.6979 O 0 0 0 0 0 0 -0.8777 1.2996 1.0693 C 0 0 1 0 0 0 -1.8642 0.8346 1.0608 H 0 0 0 0 0 0 -1.0192 2.7368 1.2027 N 0 0 0 0 0 0 -0.5508 3.1841 2.3683 C 0 0 0 0 0 0 -0.5162 4.3632 2.7059 O 0 0 0 0 0 0 -0.0515 0.8878 -0.1656 C 0 0 0 0 0 0 -0.5621 1.5199 -1.4494 C 0 0 0 0 0 0 -1.7002 0.9898 -2.0926 C 0 0 0 0 0 0 -2.1835 1.5814 -3.2758 C 0 0 0 0 0 0 -1.5309 2.7043 -3.8200 C 0 0 0 0 0 0 -0.3938 3.2352 -3.1812 C 0 0 0 0 0 0 0.0907 2.6443 -1.9982 C 0 0 0 0 0 0 -2.8600 1.3918 11.3267 H 0 0 0 0 0 0 -3.2840 3.0906 11.1074 H 0 0 0 0 0 0 -4.0153 1.8585 10.0760 H 0 0 0 0 0 0 -2.6685 1.8747 7.5717 H 0 0 0 0 0 0 1.0894 2.7188 6.7739 H 0 0 0 0 0 0 1.3513 1.4957 4.4702 H 0 0 0 0 0 0 1.1203 3.2288 4.4105 H 0 0 0 0 0 0 -1.3916 3.3303 0.4775 H 0 0 0 0 0 0 -0.0716 -0.1979 -0.2733 H 0 0 0 0 0 0 0.9991 1.1515 -0.0302 H 0 0 0 0 0 0 -2.2078 0.1287 -1.6817 H 0 0 0 0 0 0 -3.0551 1.1732 -3.7668 H 0 0 0 0 0 0 -1.9016 3.1574 -4.7283 H 0 0 0 0 0 0 0.1076 4.0961 -3.5997 H 0 0 0 0 0 0 0.9630 3.0605 -1.5148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 16 1 0 0 0 14 19 1 0 0 0 16 17 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02664126 > 14_S_16_12_19_15 > -60.4444 > 6.20771e-05 > 1 > 14_S_16_12_19_15 > 14_S_16_12_19_15 > ZINC02664126-1113 $$$$ ZINC02675026 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.1574 1.2342 -0.2425 C 0 0 0 0 0 0 -0.6936 1.6265 1.1520 C 0 0 0 0 0 0 0.3718 1.2473 2.2047 C 0 0 0 0 0 0 -0.8585 3.1632 1.1563 C 0 0 0 0 0 0 -2.0834 0.9524 1.4343 C 0 0 1 0 0 0 -2.7527 1.2446 0.6233 H 0 0 0 0 0 0 -2.0984 -0.5919 1.4116 C 0 0 0 0 0 0 -2.0380 -1.2025 0.3404 O 0 0 0 0 0 0 -2.2376 -1.2208 2.5962 N 0 0 0 0 0 0 -2.2959 -0.5012 3.8107 C 0 0 0 0 0 0 -2.4947 0.7866 3.8701 N 0 0 0 0 0 0 -2.7274 1.4359 2.6775 N 0 0 1 0 0 0 -2.0363 -1.5603 5.2736 S 0 0 0 0 0 0 -2.1499 -0.3152 6.5938 C 0 0 0 0 0 0 -1.9843 -0.8992 7.9997 C 0 0 0 0 0 0 -1.8121 -2.1093 8.1535 O 0 0 0 0 0 0 -2.0430 0.0583 9.1443 C 0 0 0 0 0 0 -2.2558 1.4472 8.9578 C 0 0 0 0 0 0 -2.3051 2.3174 10.0650 C 0 0 0 0 0 0 -2.1432 1.8130 11.3685 C 0 0 0 0 0 0 -1.9319 0.4362 11.5660 C 0 0 0 0 0 0 -1.8825 -0.4349 10.4603 C 0 0 0 0 0 0 -2.2906 -2.6223 2.5783 N 0 0 0 0 0 0 0.0928 0.1745 -0.3025 H 0 0 0 0 0 0 0.7507 1.7835 -0.4932 H 0 0 0 0 0 0 -0.8893 1.4399 -1.0246 H 0 0 0 0 0 0 1.3285 1.7241 1.9888 H 0 0 0 0 0 0 0.0794 1.5593 3.2073 H 0 0 0 0 0 0 0.5502 0.1719 2.2333 H 0 0 0 0 0 0 -1.6195 3.4846 0.4440 H 0 0 0 0 0 0 -1.1410 3.5427 2.1384 H 0 0 0 0 0 0 0.0715 3.6637 0.8837 H 0 0 0 0 0 0 -2.8007 2.4454 2.7448 H 0 0 0 0 0 0 -1.3805 0.4386 6.4289 H 0 0 0 0 0 0 -3.1197 0.1774 6.5272 H 0 0 0 0 0 0 -2.3854 1.8730 7.9739 H 0 0 0 0 0 0 -2.4678 3.3752 9.9149 H 0 0 0 0 0 0 -2.1812 2.4813 12.2170 H 0 0 0 0 0 0 -1.8075 0.0460 12.5661 H 0 0 0 0 0 0 -1.7193 -1.4910 10.6288 H 0 0 0 0 0 0 -3.2430 -2.9166 2.7806 H 0 0 0 0 0 0 -2.0709 -2.9144 1.6252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02675026 > 5_S_12_7_2_6 > 42.8225 > 0.000138122 > 1 > 5_S_12_7_2_6 > 12_S_11_5_33 > 5_S_12_7_2_6 > 12_S_11_5_33 > ZINC02675026-1114 $$$$ ZINC02675027 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.2415 4.9956 2.5739 C 0 0 0 0 0 0 -6.3520 3.4749 2.3212 C 0 0 0 0 0 0 -7.7271 3.0268 2.8636 C 0 0 0 0 0 0 -5.2526 2.7632 3.1409 C 0 0 0 0 0 0 -6.2303 3.1926 0.7812 C 0 0 2 0 0 0 -7.0668 3.6974 0.2947 H 0 0 0 0 0 0 -6.3700 1.7141 0.3537 C 0 0 0 0 0 0 -7.4716 1.1573 0.3730 O 0 0 0 0 0 0 -5.2549 1.0959 -0.0848 N 0 0 0 0 0 0 -3.9962 1.7351 -0.0446 C 0 0 0 0 0 0 -3.8530 3.0219 0.1132 N 0 0 0 0 0 0 -5.0080 3.7703 0.1746 N 0 0 2 0 0 0 -2.6072 0.5612 -0.1894 S 0 0 0 0 0 0 -1.2043 1.7158 -0.1146 C 0 0 0 0 0 0 0.1595 1.0204 -0.1525 C 0 0 0 0 0 0 0.2283 -0.2091 -0.1908 O 0 0 0 0 0 0 1.3694 1.8955 -0.1344 C 0 0 0 0 0 0 1.2794 3.3085 -0.0702 C 0 0 0 0 0 0 2.4459 4.0987 -0.0542 C 0 0 0 0 0 0 3.7134 3.4895 -0.1014 C 0 0 0 0 0 0 3.8153 2.0878 -0.1646 C 0 0 0 0 0 0 2.6501 1.2966 -0.1807 C 0 0 0 0 0 0 -5.3847 -0.2230 -0.5445 N 0 0 0 0 0 0 -6.9831 5.5504 1.9977 H 0 0 0 0 0 0 -6.4025 5.2369 3.6254 H 0 0 0 0 0 0 -5.2577 5.3848 2.3115 H 0 0 0 0 0 0 -7.8494 1.9438 2.8285 H 0 0 0 0 0 0 -7.8644 3.3222 3.9043 H 0 0 0 0 0 0 -8.5449 3.4647 2.2900 H 0 0 0 0 0 0 -4.2546 3.0893 2.8484 H 0 0 0 0 0 0 -5.3564 2.9720 4.2063 H 0 0 0 0 0 0 -5.2940 1.6802 3.0222 H 0 0 0 0 0 0 -4.8725 4.7577 0.3634 H 0 0 0 0 0 0 -1.2770 2.2971 0.8042 H 0 0 0 0 0 0 -1.2777 2.4070 -0.9539 H 0 0 0 0 0 0 0.3258 3.8139 -0.0320 H 0 0 0 0 0 0 2.3693 5.1757 -0.0056 H 0 0 0 0 0 0 4.6074 4.0965 -0.0893 H 0 0 0 0 0 0 4.7875 1.6172 -0.2009 H 0 0 0 0 0 0 2.7453 0.2200 -0.2296 H 0 0 0 0 0 0 -4.9168 -0.8472 0.1086 H 0 0 0 0 0 0 -6.3813 -0.4440 -0.5348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC02675027 > 5_R_12_7_2_6 > 42.696 > 6.947e-05 > 1 > 5_R_12_7_2_6 > 12_R_11_5_33 > 5_R_12_7_2_6 > 12_R_11_5_33 > ZINC02675027-1115 $$$$ ZINC02686997 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3591 12.1726 2.1090 C 0 0 0 0 0 0 -0.0394 10.9479 1.5118 O 0 0 0 0 0 0 0.6567 9.8020 1.8341 C 0 0 0 0 0 0 0.2512 8.6146 1.1936 C 0 0 0 0 0 0 0.9027 7.3871 1.4562 C 0 0 0 0 0 0 1.9591 7.3600 2.3883 C 0 0 0 0 0 0 2.3865 8.5311 3.0423 C 0 0 0 0 0 0 1.7301 9.7545 2.7585 C 0 0 0 0 0 0 3.4324 8.3967 3.9308 O 0 0 0 0 0 0 3.9063 9.5588 4.5949 C 0 0 0 0 0 0 0.5334 6.1496 0.8611 N 0 0 0 0 0 0 -0.1710 5.9141 -0.2589 C 0 0 0 0 0 0 -0.6292 6.7830 -0.9955 O 0 0 0 0 0 0 -0.4012 4.4410 -0.6096 C 0 0 0 0 0 0 0.9069 3.6729 -0.9366 C 0 0 0 0 0 0 1.0937 2.4602 -0.1026 N 0 0 0 0 0 0 0.7818 1.2431 -0.6497 C 0 0 0 0 0 0 0.3276 1.0791 -1.7839 O 0 0 0 0 0 0 1.0281 0.0987 0.2351 C 0 0 0 0 0 0 1.5148 0.2220 1.4877 C 0 0 0 0 0 0 1.6871 -1.0003 2.1941 C 0 0 0 0 0 0 1.3047 -2.0668 1.4119 C 0 0 0 0 0 0 0.7381 -1.5648 -0.1784 S 0 0 0 0 0 0 1.7869 1.5261 1.9391 N 0 0 0 0 0 0 2.1405 1.6582 2.8750 H 0 0 0 0 0 0 1.5722 2.6264 1.1804 C 0 0 0 0 0 0 1.7922 3.7362 1.6670 O 0 0 0 0 0 0 0.2492 12.1412 3.1938 H 0 0 0 0 0 0 1.3898 12.4234 1.8550 H 0 0 0 0 0 0 -0.2762 12.9764 1.7372 H 0 0 0 0 0 0 -0.5759 8.6713 0.5019 H 0 0 0 0 0 0 2.4621 6.4292 2.6086 H 0 0 0 0 0 0 2.0464 10.6569 3.2537 H 0 0 0 0 0 0 4.2762 10.3006 3.8858 H 0 0 0 0 0 0 3.1303 10.0067 5.2171 H 0 0 0 0 0 0 4.7352 9.2865 5.2482 H 0 0 0 0 0 0 0.9353 5.3229 1.2944 H 0 0 0 0 0 0 -1.0758 4.3904 -1.4660 H 0 0 0 0 0 0 -0.9431 3.9793 0.2164 H 0 0 0 0 0 0 1.7815 4.3186 -0.8274 H 0 0 0 0 0 0 0.9127 3.4366 -2.0023 H 0 0 0 0 0 0 2.0666 -1.0634 3.2044 H 0 0 0 0 0 0 1.3177 -3.1182 1.6645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC02686997 > 12.7807 > 0.000116586 > 1 > ZINC02686997-1116 $$$$ ZINC02695916 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2900 6.8223 1.5056 C 0 0 0 0 0 0 2.8794 6.2553 1.3102 C 0 0 0 0 0 0 2.8926 4.7675 0.9318 C 0 0 0 0 0 0 1.4795 4.2000 0.7358 C 0 0 0 0 0 0 1.4929 2.7126 0.3557 C 0 0 0 0 0 0 0.0771 2.1458 0.1522 C 0 0 0 0 0 0 0.1022 0.6883 -0.1513 N 0 0 0 0 0 0 0.1550 -0.2282 0.8708 C 0 0 0 0 0 0 0.2549 -0.5161 2.8719 H 0 0 0 0 0 0 0.1287 -1.6478 0.6026 C 0 0 0 0 0 0 0.0712 -2.0470 -0.6863 C 0 0 0 0 0 0 0.0463 -1.0702 -1.7547 C 0 0 0 0 0 0 0.0611 0.2473 -1.4857 C 0 0 0 0 0 0 0.0618 1.2083 -2.4958 N 0 0 0 0 0 0 0.0400 0.8485 -3.7423 C 0 0 0 0 0 0 0.0392 1.7973 -4.8433 C 0 0 0 0 0 0 0.0143 1.3912 -6.1275 C 0 0 0 0 0 0 -0.0126 -0.0125 -6.4605 C 0 0 0 0 0 0 -0.0114 -0.9146 -5.4661 C 0 0 0 0 0 0 0.0150 -0.5385 -4.1010 N 0 0 0 0 0 0 0.0181 -1.5257 -3.1496 C 0 0 0 0 0 0 -0.0003 -2.7277 -3.4263 O 0 0 0 0 0 0 0.1702 -2.6394 1.6971 C 0 0 0 0 0 0 0.2314 -2.3446 2.8862 O 0 0 0 0 0 0 0.1384 -3.9260 1.3539 N 0 0 0 0 0 0 4.8216 6.3017 2.3028 H 0 0 0 0 0 0 4.8832 6.7354 0.5946 H 0 0 0 0 0 0 4.2507 7.8792 1.7723 H 0 0 0 0 0 0 2.3690 6.8298 0.5356 H 0 0 0 0 0 0 2.3070 6.4002 2.2275 H 0 0 0 0 0 0 3.4127 4.2041 1.7081 H 0 0 0 0 0 0 3.4714 4.6355 0.0160 H 0 0 0 0 0 0 0.9687 4.7721 -0.0410 H 0 0 0 0 0 0 0.9043 4.3451 1.6516 H 0 0 0 0 0 0 2.0262 2.1462 1.1200 H 0 0 0 0 0 0 2.0643 2.5880 -0.5662 H 0 0 0 0 0 0 -0.4285 2.7037 -0.6363 H 0 0 0 0 0 0 -0.5373 2.3254 1.0337 H 0 0 0 0 0 0 0.0497 -3.0913 -0.9641 H 0 0 0 0 0 0 0.0587 2.8615 -4.6587 H 0 0 0 0 0 0 0.0144 2.1249 -6.9220 H 0 0 0 0 0 0 -0.0335 -0.3326 -7.4944 H 0 0 0 0 0 0 -0.0312 -1.9775 -5.6719 H 0 0 0 0 0 0 0.0882 -4.2378 0.3971 H 0 0 0 0 0 0 0.1666 -4.6083 2.0996 H 0 0 0 0 0 0 0.2286 0.2149 2.1494 N 0 3 0 0 0 0 0.2931 1.1830 2.4270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 8 46 2 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC02695916 > 60.121 > 4.45813e-05 > 1 > ZINC02695916-1117 $$$$ ZINC02701715 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.8767 6.5069 -0.9702 C 0 0 0 0 0 0 -1.8130 6.0420 -0.1509 O 0 0 0 0 0 0 -1.4169 4.7300 -0.2753 C 0 0 0 0 0 0 -0.3103 4.3259 0.4959 C 0 0 0 0 0 0 0.1676 3.0035 0.4386 C 0 0 0 0 0 0 -0.4699 2.0569 -0.3916 C 0 0 0 0 0 0 -1.5712 2.4557 -1.1778 C 0 0 0 0 0 0 -2.0442 3.7812 -1.1194 C 0 0 0 0 0 0 0.0137 0.6163 -0.4457 C 0 0 0 0 0 0 0.3663 0.0444 0.8854 N 0 0 0 0 0 0 -0.6209 -0.1665 1.8190 C 0 0 0 0 0 0 -0.3368 -0.8384 3.0663 C 0 0 0 0 0 0 0.9394 -1.2067 3.3094 C 0 0 0 0 0 0 1.9800 -0.9229 2.3438 C 0 0 0 0 0 0 1.6931 -0.3198 1.1763 C 0 0 0 0 0 0 2.6815 -0.0160 0.2414 N 0 0 0 0 0 0 3.9221 -0.3166 0.4756 C 0 0 0 0 0 0 4.9999 -0.0257 -0.4551 C 0 0 0 0 0 0 6.2778 -0.3535 -0.1827 C 0 0 0 0 0 0 6.6269 -1.0109 1.0534 C 0 0 0 0 0 0 5.6542 -1.2920 1.9351 C 0 0 0 0 0 0 4.2967 -0.9671 1.6957 N 0 0 0 0 0 0 3.3681 -1.2873 2.6521 C 0 0 0 0 0 0 3.6590 -1.8457 3.7127 O 0 0 0 0 0 0 -1.3980 -1.1000 4.0610 C 0 0 0 0 0 0 -2.5728 -0.7819 3.9095 O 0 0 0 0 0 0 -1.0397 -1.7198 5.1842 N 0 0 0 0 0 0 -2.6402 6.4019 -2.0300 H 0 0 0 0 0 0 -3.8072 5.9810 -0.7529 H 0 0 0 0 0 0 -3.0446 7.5661 -0.7747 H 0 0 0 0 0 0 0.1797 5.0503 1.1318 H 0 0 0 0 0 0 1.0308 2.7393 1.0328 H 0 0 0 0 0 0 -2.0619 1.7575 -1.8424 H 0 0 0 0 0 0 -2.8881 4.0520 -1.7369 H 0 0 0 0 0 0 -0.7673 -0.0106 -0.8770 H 0 0 0 0 0 0 0.8316 0.5699 -1.1634 H 0 0 0 0 0 0 -2.5844 0.0499 2.2765 H 0 0 0 0 0 0 1.2284 -1.7084 4.2220 H 0 0 0 0 0 0 4.8030 0.4653 -1.3971 H 0 0 0 0 0 0 7.0550 -0.1216 -0.8981 H 0 0 0 0 0 0 7.6556 -1.2725 1.2662 H 0 0 0 0 0 0 5.8727 -1.7842 2.8745 H 0 0 0 0 0 0 -0.0934 -2.0080 5.3753 H 0 0 0 0 0 0 -1.7632 -1.8998 5.8674 H 0 0 0 0 0 0 -1.8810 0.2574 1.5565 N 0 3 0 0 0 0 -2.1093 0.9222 0.8272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 45 2 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 37 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC02701715 > 64.0398 > 8.5275e-05 > 1 > ZINC02701715-1118 $$$$ ZINC02701912 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.1434 8.2774 -5.2819 C 0 0 0 0 0 0 2.1241 7.8230 -4.5369 C 0 0 0 0 0 0 1.9456 6.3787 -4.1227 C 0 0 0 0 0 0 1.9626 6.2662 -2.7124 O 0 0 0 0 0 0 1.8073 5.0567 -2.1529 C 0 0 0 0 0 0 1.6403 4.0062 -2.7751 O 0 0 0 0 0 0 1.8416 5.1056 -0.6122 C 0 0 2 0 0 0 2.6561 5.7852 -0.3578 H 0 0 0 0 0 0 2.1592 3.7280 0.0310 C 0 0 2 0 0 0 2.8204 3.1893 -0.6505 H 0 0 0 0 0 0 0.9050 2.8746 0.1754 C 0 0 0 0 0 0 -0.3262 3.4497 0.2762 C 0 0 0 0 0 0 -1.4673 2.6812 0.4029 N 0 0 0 0 0 0 -2.3962 3.0669 0.4642 H 0 0 0 0 0 0 -1.4169 1.2934 0.4123 C 0 0 0 0 0 0 -2.4357 0.6232 0.5213 O 0 0 0 0 0 0 -0.1669 0.7124 0.2894 N 0 0 0 0 0 0 -0.1135 -0.2937 0.2870 H 0 0 0 0 0 0 1.0322 1.4093 0.1621 C 0 0 0 0 0 0 2.0792 0.7728 0.0538 O 0 0 0 0 0 0 -0.4874 4.8320 0.2631 N 0 0 0 0 0 0 0.5245 5.7141 -0.1082 C 0 0 0 0 0 0 0.3605 7.0418 0.0174 C 0 0 0 0 0 0 2.9387 3.8898 1.3347 C 0 0 0 0 0 0 2.3134 4.3992 2.4945 C 0 0 0 0 0 0 3.0412 4.5477 3.6910 C 0 0 0 0 0 0 4.4020 4.1872 3.7361 C 0 0 0 0 0 0 5.0309 3.6787 2.5852 C 0 0 0 0 0 0 4.3029 3.5303 1.3890 C 0 0 0 0 0 0 5.1173 4.3270 4.8882 O 0 0 0 0 0 0 3.9188 7.6142 -5.6382 H 0 0 0 0 0 0 3.2177 9.3224 -5.5459 H 0 0 0 0 0 0 1.3654 8.5119 -4.1946 H 0 0 0 0 0 0 2.7412 5.7689 -4.5539 H 0 0 0 0 0 0 0.9968 6.0101 -4.5153 H 0 0 0 0 0 0 -1.3747 5.2306 0.5305 H 0 0 0 0 0 0 -0.5562 7.4759 0.3891 H 0 0 0 0 0 0 1.1531 7.7253 -0.2554 H 0 0 0 0 0 0 1.2717 4.6819 2.4725 H 0 0 0 0 0 0 2.5447 4.9396 4.5659 H 0 0 0 0 0 0 6.0737 3.3987 2.6200 H 0 0 0 0 0 0 4.7999 3.1320 0.5163 H 0 0 0 0 0 0 4.6071 4.6513 5.6131 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 24 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 41 1 0 0 0 29 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC02701912 > 7_R_5_22_9_8 > 9_S_11_24_7_10 > -11.4963 > 0.000113974 > 1 > 7_R_5_22_9_8 > 9_S_11_24_7_10 > 7_R_5_22_9_8 > 9_S_11_24_7_10 > ZINC02701912-1119 $$$$ ZINC02706520 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.0542 1.0753 -0.0207 C 0 0 0 0 0 0 -0.6603 1.4330 1.2451 N 0 0 0 0 0 0 0.0166 1.4986 2.4618 C 0 0 0 0 0 0 -0.6358 1.8351 3.6046 C 0 0 0 0 0 0 -2.0577 2.1437 3.6263 C 0 0 0 0 0 0 -2.6579 2.4460 4.6585 O 0 0 0 0 0 0 -2.6939 2.0749 2.3712 N 0 0 0 0 0 0 -2.0398 1.7421 1.1727 C 0 0 0 0 0 0 -2.6492 1.7217 0.0995 O 0 0 0 0 0 0 -4.1070 2.3796 2.2754 C 0 0 0 0 0 0 1.3823 1.2308 2.4640 N 0 0 0 0 0 0 2.2046 1.4377 3.5728 N 0 0 0 0 0 0 3.4249 1.9652 3.4199 C 0 0 0 0 0 0 3.8640 2.2824 2.3144 O 0 0 0 0 0 0 4.2188 2.1191 4.6883 C 0 0 0 0 0 0 3.5991 2.7647 5.7849 C 0 0 0 0 0 0 4.2851 2.9548 6.9967 C 0 0 0 0 0 0 5.6075 2.5026 7.1285 C 0 0 0 0 0 0 6.2482 1.8616 6.0502 C 0 0 0 0 0 0 5.5654 1.6634 4.8173 C 0 0 0 0 0 0 6.2576 1.0010 3.7699 C 0 0 0 0 0 0 7.5837 0.5606 3.9405 C 0 0 0 0 0 0 8.2455 0.7693 5.1624 C 0 0 0 0 0 0 7.5771 1.4183 6.2152 C 0 0 0 0 0 0 -0.6671 0.2965 -0.4801 H 0 0 0 0 0 0 0.9492 0.6857 0.1327 H 0 0 0 0 0 0 -0.0320 1.9788 -0.6328 H 0 0 0 0 0 0 -0.1142 1.8898 4.5467 H 0 0 0 0 0 0 -4.5465 2.5376 3.2599 H 0 0 0 0 0 0 -4.1982 3.2827 1.6697 H 0 0 0 0 0 0 -4.5923 1.5291 1.7929 H 0 0 0 0 0 0 1.8779 1.2926 1.5801 H 0 0 0 0 0 0 1.8748 1.1004 4.4652 H 0 0 0 0 0 0 2.5891 3.1393 5.6965 H 0 0 0 0 0 0 3.8008 3.4547 7.8234 H 0 0 0 0 0 0 6.1303 2.6540 8.0618 H 0 0 0 0 0 0 5.7938 0.8168 2.8129 H 0 0 0 0 0 0 8.0937 0.0628 3.1285 H 0 0 0 0 0 0 9.2638 0.4325 5.2923 H 0 0 0 0 0 0 8.0918 1.5739 7.1521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 24 1 0 0 0 19 20 1 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 40 1 0 0 0 M END > ZINC02706520 > 15.0971 > 0.000120151 > 1 > ZINC02706520-1120 $$$$ ZINC02708086 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.6639 -0.0246 -0.1330 C 0 0 0 0 0 0 0.3230 1.3352 -0.2757 C 0 0 0 0 0 0 1.3050 2.3243 -0.0875 C 0 0 0 0 0 0 2.6232 1.9671 0.2513 C 0 0 0 0 0 0 2.9633 0.6069 0.3956 C 0 0 0 0 0 0 1.9860 -0.4009 0.1944 C 0 0 0 0 0 0 2.2490 -1.7902 0.3356 N 0 0 0 0 0 0 3.4216 -2.4455 0.3514 C 0 0 0 0 0 0 4.5173 -1.9243 0.1587 O 0 0 0 0 0 0 3.2535 -3.9158 0.5458 C 0 0 0 0 0 0 2.3525 -4.4380 1.4455 C 0 0 0 0 0 0 2.3607 -6.1772 1.4483 S 0 0 0 0 0 0 3.6178 -6.2009 0.2460 C 0 0 0 0 0 0 4.0009 -4.9370 -0.1322 C 0 0 0 0 0 0 5.0665 -4.7197 -1.1788 C 0 0 0 0 0 0 5.8566 -6.0044 -1.5096 C 0 0 0 0 0 0 4.9530 -7.2492 -1.5986 C 0 0 0 0 0 0 4.1830 -7.4759 -0.2865 C 0 0 0 0 0 0 0.8484 4.0472 -0.2595 S 0 0 0 0 0 0 2.0120 4.8819 0.0652 O 0 0 0 0 0 0 0.0938 4.2326 -1.5051 O 0 0 0 0 0 0 -0.2544 4.2662 1.0137 N 0 0 0 0 0 0 -0.1003 -0.7729 -0.2859 H 0 0 0 0 0 0 -0.6837 1.6327 -0.5320 H 0 0 0 0 0 0 3.3686 2.7353 0.3986 H 0 0 0 0 0 0 3.9807 0.3641 0.6651 H 0 0 0 0 0 0 1.4502 -2.4018 0.3746 H 0 0 0 0 0 0 1.6966 -3.9130 2.1240 H 0 0 0 0 0 0 4.5988 -4.3459 -2.0900 H 0 0 0 0 0 0 5.7692 -3.9478 -0.8638 H 0 0 0 0 0 0 6.4239 -5.8685 -2.4308 H 0 0 0 0 0 0 6.5916 -6.1739 -0.7215 H 0 0 0 0 0 0 4.2398 -7.1034 -2.4110 H 0 0 0 0 0 0 5.5348 -8.1356 -1.8529 H 0 0 0 0 0 0 3.3889 -8.2074 -0.4393 H 0 0 0 0 0 0 4.8545 -7.9002 0.4606 H 0 0 0 0 0 0 0.2671 4.3236 1.8853 H 0 0 0 0 0 0 -0.7596 5.1331 0.8438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 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 1 0 0 0 7 27 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 28 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 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 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 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC02708086 > -13.4425 > 0.0001639 > 1 > ZINC02708086-1121 $$$$ ZINC02710542 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.3444 -2.6317 3.4943 C 0 0 0 0 0 0 -1.8532 -2.2875 2.0835 C 0 0 0 0 0 0 -1.8642 -0.7786 1.7812 C 0 0 0 0 0 0 -1.4721 0.0036 2.6438 O 0 0 0 0 0 0 -2.3131 -0.3846 0.5695 N 0 0 0 0 0 0 -2.3730 0.9754 -0.0117 C 0 0 2 0 0 0 -3.1458 1.5360 0.5166 H 0 0 0 0 0 0 -2.8774 0.6631 -1.3990 C 0 0 0 0 0 0 -3.0984 -0.6423 -1.5608 C 0 0 0 0 0 0 -2.7639 -1.2941 -0.3983 N 0 0 0 0 0 0 -3.4877 -1.3187 -2.7608 C 0 0 0 0 0 0 -3.9705 -2.6020 -2.7618 C 0 0 0 0 0 0 -4.3075 -3.0481 -4.0752 C 0 0 0 0 0 0 -4.0837 -2.0947 -5.0373 C 0 0 0 0 0 0 -3.4599 -0.6144 -4.3538 S 0 0 0 0 0 0 -1.1050 1.8365 -0.0292 C 0 0 0 0 0 0 0.1754 1.2789 0.1909 C 0 0 0 0 0 0 1.3396 2.0790 0.1609 C 0 0 0 0 0 0 1.2149 3.4590 -0.1122 C 0 0 0 0 0 0 -0.0487 4.0210 -0.3639 C 0 0 0 0 0 0 -1.1989 3.2159 -0.3316 C 0 0 0 0 0 0 2.6665 1.4794 0.4034 N 0 3 0 0 0 0 2.7429 0.2630 0.5639 O 0 0 0 0 0 0 3.6488 2.2180 0.4243 O 0 5 0 0 0 0 -0.3220 -2.2796 3.6385 H 0 0 0 0 0 0 -1.9654 -2.1638 4.2594 H 0 0 0 0 0 0 -1.3559 -3.7076 3.6643 H 0 0 0 0 0 0 -2.8663 -2.6717 1.9626 H 0 0 0 0 0 0 -1.2239 -2.7847 1.3459 H 0 0 0 0 0 0 -3.0029 1.4498 -2.1300 H 0 0 0 0 0 0 -2.2376 -2.1476 -0.4931 H 0 0 0 0 0 0 -4.0992 -3.2203 -1.8861 H 0 0 0 0 0 0 -4.7021 -4.0359 -4.2628 H 0 0 0 0 0 0 -4.2526 -2.1574 -6.1017 H 0 0 0 0 0 0 0.2735 0.2249 0.3878 H 0 0 0 0 0 0 2.0875 4.0921 -0.1414 H 0 0 0 0 0 0 -0.1463 5.0725 -0.5886 H 0 0 0 0 0 0 -2.3992 3.7984 -0.6133 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 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 15 1 0 0 0 11 12 2 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 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 22 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 24 1 0 0 0 M CHG 3 22 1 24 -1 38 -1 M END > ZINC02710542 > 6_R_5_16_8_7 > 6.07589 > 8.02095e-05 > 1 > 6_R_5_16_8_7 > 6_R_5_16_8_7 > ZINC02710542-1122 $$$$ ZINC02718696 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.1316 -9.6902 0.3404 C 0 0 0 0 0 0 -0.8526 -9.6334 -0.2735 O 0 0 0 0 0 0 0.0662 -8.7349 0.2232 C 0 0 0 0 0 0 1.3255 -8.6962 -0.4074 C 0 0 0 0 0 0 2.3267 -7.8088 0.0311 C 0 0 0 0 0 0 2.0784 -6.9422 1.1149 C 0 0 0 0 0 0 0.8211 -6.9726 1.7524 C 0 0 0 0 0 0 -0.1790 -7.8610 1.3117 C 0 0 0 0 0 0 3.1557 -5.9796 1.5902 C 0 0 0 0 0 0 2.9846 -4.5702 1.0456 C 0 0 0 0 0 0 3.6065 -4.2603 -0.3021 C 0 0 0 0 0 0 4.2616 -5.0738 -0.9542 O 0 0 0 0 0 0 3.3913 -3.0001 -0.7243 N 0 0 0 0 0 0 3.8091 -2.7738 -1.6081 H 0 0 0 0 0 0 2.6732 -2.0472 0.0052 C 0 0 0 0 0 0 2.1602 -2.3183 1.1731 N 0 0 0 0 0 0 2.3368 -3.6846 1.7124 N 0 0 0 0 0 0 2.5854 -0.8233 -0.6423 N 0 0 0 0 0 0 2.0060 0.3483 -0.3064 C 0 0 0 0 0 0 2.0396 0.8423 1.0174 C 0 0 0 0 0 0 1.4478 2.0804 1.3311 C 0 0 0 0 0 0 0.8228 2.8436 0.3281 C 0 0 0 0 0 0 0.7697 2.3471 -0.9999 C 0 0 0 0 0 0 1.3729 1.1129 -1.3102 C 0 0 0 0 0 0 0.1456 3.0529 -2.0034 O 0 0 0 0 0 0 -0.7272 4.0789 -1.5427 C 0 0 0 0 0 0 -0.0236 4.8978 -0.4492 C 0 0 0 0 0 0 0.2673 4.0574 0.6620 O 0 0 0 0 0 0 -2.7389 -10.4425 -0.1626 H 0 0 0 0 0 0 -2.0572 -9.9750 1.3907 H 0 0 0 0 0 0 -2.6550 -8.7365 0.2598 H 0 0 0 0 0 0 1.5228 -9.3555 -1.2399 H 0 0 0 0 0 0 3.2823 -7.7922 -0.4743 H 0 0 0 0 0 0 0.6165 -6.3063 2.5789 H 0 0 0 0 0 0 -1.1275 -7.8495 1.8255 H 0 0 0 0 0 0 4.1405 -6.3625 1.3199 H 0 0 0 0 0 0 3.1412 -5.9420 2.6797 H 0 0 0 0 0 0 2.8490 -0.7936 -1.6119 H 0 0 0 0 0 0 2.5192 0.2776 1.8047 H 0 0 0 0 0 0 1.4795 2.4503 2.3451 H 0 0 0 0 0 0 1.3228 0.7593 -2.3292 H 0 0 0 0 0 0 -0.9957 4.7186 -2.3835 H 0 0 0 0 0 0 -1.6505 3.6382 -1.1636 H 0 0 0 0 0 0 0.8976 5.3418 -0.8291 H 0 0 0 0 0 0 -0.6629 5.7152 -0.1154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02718696 > 34.725 > 0.000154582 > 1 > ZINC02718696-1123 $$$$ ZINC02718696 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -2.3986 -9.0993 1.5613 C 0 0 0 0 0 0 -1.7990 -8.7247 0.3301 O 0 0 0 0 0 0 -0.5654 -8.1123 0.3685 C 0 0 0 0 0 0 0.0151 -7.7702 -0.8688 C 0 0 0 0 0 0 1.2732 -7.1410 -0.9275 C 0 0 0 0 0 0 1.9709 -6.8410 0.2604 C 0 0 0 0 0 0 1.3991 -7.1812 1.5037 C 0 0 0 0 0 0 0.1406 -7.8114 1.5599 C 0 0 0 0 0 0 3.3335 -6.1598 0.2010 C 0 0 0 0 0 0 3.2983 -4.6468 0.2156 C 0 0 0 0 0 0 4.6128 -3.8939 0.2166 C 0 0 0 0 0 0 5.6664 -4.5274 0.2030 O 0 0 0 0 0 0 4.5811 -2.4876 0.2326 N 0 0 0 0 0 0 1.3478 -2.1234 0.2135 H 0 0 0 0 0 0 3.4239 -1.9094 0.2458 C 0 0 0 0 0 0 2.2252 -2.6258 0.2343 N 0 0 0 0 0 0 2.1839 -3.9728 0.2231 N 0 0 0 0 0 0 3.3274 -0.5350 0.2616 N 0 0 0 0 0 0 2.2890 0.3215 0.2349 C 0 0 0 0 0 0 1.3043 0.2915 1.2467 C 0 0 0 0 0 0 0.2264 1.1961 1.2115 C 0 0 0 0 0 0 0.1253 2.1410 0.1734 C 0 0 0 0 0 0 1.1050 2.1658 -0.8530 C 0 0 0 0 0 0 2.1882 1.2669 -0.8072 C 0 0 0 0 0 0 1.0258 3.0599 -1.8962 O 0 0 0 0 0 0 -0.2502 3.6719 -2.0521 C 0 0 0 0 0 0 -0.7645 4.1441 -0.6832 C 0 0 0 0 0 0 -0.9321 3.0207 0.1751 O 0 0 0 0 0 0 -3.3584 -9.5763 1.3634 H 0 0 0 0 0 0 -1.7805 -9.8156 2.1042 H 0 0 0 0 0 0 -2.5866 -8.2304 2.1935 H 0 0 0 0 0 0 -0.5139 -7.9950 -1.7832 H 0 0 0 0 0 0 1.6967 -6.8866 -1.8883 H 0 0 0 0 0 0 1.9228 -6.9571 2.4218 H 0 0 0 0 0 0 -0.2616 -8.0532 2.5313 H 0 0 0 0 0 0 3.8574 -6.4944 -0.6949 H 0 0 0 0 0 0 3.9372 -6.5100 1.0391 H 0 0 0 0 0 0 4.2166 -0.0787 0.1114 H 0 0 0 0 0 0 1.3754 -0.4114 2.0654 H 0 0 0 0 0 0 -0.5211 1.1783 1.9912 H 0 0 0 0 0 0 2.9285 1.3033 -1.5937 H 0 0 0 0 0 0 -0.1558 4.5164 -2.7349 H 0 0 0 0 0 0 -0.9471 2.9657 -2.5058 H 0 0 0 0 0 0 -0.0707 4.8551 -0.2322 H 0 0 0 0 0 0 -1.7229 4.6520 -0.7915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 17 2 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02718696 > 35.4293 > 9.45884e-05 > 1 > ZINC02718696-1124 $$$$ ZINC02718696 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.0306 -11.0765 -0.4606 C 0 0 0 0 0 0 -0.6941 -9.8393 -0.2472 O 0 0 0 0 0 0 -0.0133 -8.8407 0.4131 C 0 0 0 0 0 0 -0.6988 -7.6261 0.6112 C 0 0 0 0 0 0 -0.0825 -6.5483 1.2744 C 0 0 0 0 0 0 1.2388 -6.6725 1.7485 C 0 0 0 0 0 0 1.9328 -7.8857 1.5604 C 0 0 0 0 0 0 1.3132 -8.9625 0.8966 C 0 0 0 0 0 0 1.9139 -5.4992 2.4407 C 0 0 0 0 0 0 2.0219 -4.2538 1.5711 C 0 0 0 0 0 0 2.5402 -4.2632 0.2524 C 0 0 0 0 0 0 2.9324 -5.4186 -0.3602 O 0 0 0 0 0 0 2.6465 -3.1137 -0.4418 N 0 0 0 0 0 0 2.4692 -6.1690 -0.0135 H 0 0 0 0 0 0 2.2354 -2.0190 0.1914 C 0 0 0 0 0 0 1.7277 -1.9551 1.4308 N 0 0 0 0 0 0 1.6234 -3.0899 2.1375 N 0 0 0 0 0 0 2.3463 -0.8664 -0.5454 N 0 0 0 0 0 0 1.9557 0.4124 -0.3728 C 0 0 0 0 0 0 2.0642 1.0656 0.8753 C 0 0 0 0 0 0 1.6706 2.4101 1.0125 C 0 0 0 0 0 0 1.1739 3.1217 -0.0946 C 0 0 0 0 0 0 1.0495 2.4702 -1.3489 C 0 0 0 0 0 0 1.4557 1.1281 -1.4820 C 0 0 0 0 0 0 0.5463 3.1274 -2.4493 O 0 0 0 0 0 0 -0.1552 4.3281 -2.1460 C 0 0 0 0 0 0 0.6644 5.1625 -1.1495 C 0 0 0 0 0 0 0.8124 4.4395 0.0674 O 0 0 0 0 0 0 -0.6980 -11.7553 -0.9915 H 0 0 0 0 0 0 0.8638 -10.9492 -1.0719 H 0 0 0 0 0 0 0.2399 -11.5519 0.4832 H 0 0 0 0 0 0 -1.7114 -7.5232 0.2484 H 0 0 0 0 0 0 -0.6297 -5.6256 1.4131 H 0 0 0 0 0 0 2.9445 -8.0027 1.9235 H 0 0 0 0 0 0 1.8765 -9.8748 0.7720 H 0 0 0 0 0 0 2.9190 -5.7758 2.7603 H 0 0 0 0 0 0 1.3554 -5.2687 3.3494 H 0 0 0 0 0 0 2.6305 -1.0938 -1.4829 H 0 0 0 0 0 0 2.4544 0.5463 1.7386 H 0 0 0 0 0 0 1.7594 2.9010 1.9699 H 0 0 0 0 0 0 1.3622 0.6524 -2.4468 H 0 0 0 0 0 0 -0.3152 4.8863 -3.0685 H 0 0 0 0 0 0 -1.1382 4.0901 -1.7368 H 0 0 0 0 0 0 1.6463 5.4027 -1.5598 H 0 0 0 0 0 0 0.1615 6.1067 -0.9401 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02718696 > -5.23015 > 0.000128078 > 1 > ZINC02718696-1125 $$$$ ZINC02718711 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1353 4.2331 -12.8736 C 0 0 0 0 0 0 0.2131 4.6087 -11.5098 O 0 0 0 0 0 0 -0.0066 3.6811 -10.5599 C 0 0 0 0 0 0 -0.2705 2.5040 -10.8102 O 0 0 0 0 0 0 0.1052 4.2256 -9.1747 C 0 0 0 0 0 0 -0.1165 3.3672 -8.0747 C 0 0 0 0 0 0 -0.0215 3.8494 -6.7550 C 0 0 0 0 0 0 0.2939 5.2039 -6.5098 C 0 0 0 0 0 0 0.5220 6.0641 -7.6042 C 0 0 0 0 0 0 0.4262 5.5813 -8.9244 C 0 0 0 0 0 0 0.4126 5.6900 -5.2576 N 0 0 0 0 0 0 -0.3073 5.4673 -4.0927 C 0 0 0 0 0 0 0.1747 6.2018 -3.0046 N 0 0 0 0 0 0 0.9737 6.8019 -3.0938 H 0 0 0 0 0 0 -0.3636 6.1544 -1.7715 C 0 0 0 0 0 0 0.0670 6.8293 -0.8357 O 0 0 0 0 0 0 -1.5435 5.2092 -1.6531 C 0 0 0 0 0 0 -1.9804 4.5423 -2.6594 N 0 0 0 0 0 0 -1.3320 4.6681 -3.9834 N 0 0 0 0 0 0 -2.2019 5.0758 -0.2889 C 0 0 0 0 0 0 -1.5435 4.0308 0.5985 C 0 0 0 0 0 0 -0.6037 4.4201 1.5770 C 0 0 0 0 0 0 0.0060 3.4513 2.3974 C 0 0 0 0 0 0 -0.3209 2.0902 2.2435 C 0 0 0 0 0 0 -1.2568 1.6976 1.2672 C 0 0 0 0 0 0 -1.8672 2.6655 0.4463 C 0 0 0 0 0 0 0.8678 3.4589 -13.1058 H 0 0 0 0 0 0 -0.8589 3.8551 -13.1162 H 0 0 0 0 0 0 0.3368 5.0951 -13.5092 H 0 0 0 0 0 0 -0.3648 2.3276 -8.2381 H 0 0 0 0 0 0 -0.1966 3.1679 -5.9340 H 0 0 0 0 0 0 0.7626 7.1058 -7.4493 H 0 0 0 0 0 0 0.5999 6.2663 -9.7417 H 0 0 0 0 0 0 1.0672 6.4520 -5.2624 H 0 0 0 0 0 0 -3.2509 4.8126 -0.4267 H 0 0 0 0 0 0 -2.2028 6.0427 0.2156 H 0 0 0 0 0 0 -0.3414 5.4623 1.6967 H 0 0 0 0 0 0 0.7265 3.7531 3.1437 H 0 0 0 0 0 0 0.1478 1.3471 2.8722 H 0 0 0 0 0 0 -1.5056 0.6534 1.1453 H 0 0 0 0 0 0 -2.5794 2.3567 -0.3065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 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 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02718711 > 26.7418 > 0.000162969 > 1 > ZINC02718711-1126 $$$$ ZINC02718711 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0785 4.7465 -12.9855 C 0 0 0 0 0 0 0.2541 4.8660 -11.5849 O 0 0 0 0 0 0 -0.3646 3.9935 -10.7685 C 0 0 0 0 0 0 -1.0853 3.0799 -11.1738 O 0 0 0 0 0 0 -0.0865 4.2464 -9.3242 C 0 0 0 0 0 0 -0.6767 3.4114 -8.3492 C 0 0 0 0 0 0 -0.4358 3.6239 -6.9778 C 0 0 0 0 0 0 0.3964 4.6826 -6.5534 C 0 0 0 0 0 0 0.9960 5.5123 -7.5231 C 0 0 0 0 0 0 0.7552 5.3004 -8.8950 C 0 0 0 0 0 0 0.6671 4.9053 -5.2528 N 0 0 0 0 0 0 -0.0644 4.8697 -4.0922 C 0 0 0 0 0 0 0.5941 5.2991 -3.0195 N 0 0 0 0 0 0 0.1661 5.2936 0.0436 H 0 0 0 0 0 0 -0.0984 5.2808 -1.8641 C 0 0 0 0 0 0 0.5405 5.6936 -0.7303 O 0 0 0 0 0 0 -1.4430 4.8332 -1.8466 C 0 0 0 0 0 0 -2.0364 4.4164 -2.9905 N 0 0 0 0 0 0 -1.3321 4.4348 -4.1313 N 0 0 0 0 0 0 -2.3114 4.8245 -0.5956 C 0 0 0 0 0 0 -1.6379 4.1938 0.6125 C 0 0 0 0 0 0 -1.4146 4.9541 1.7807 C 0 0 0 0 0 0 -0.7625 4.3745 2.8861 C 0 0 0 0 0 0 -0.3344 3.0343 2.8293 C 0 0 0 0 0 0 -0.5614 2.2715 1.6678 C 0 0 0 0 0 0 -1.2133 2.8491 0.5616 C 0 0 0 0 0 0 0.4327 3.7776 -13.3401 H 0 0 0 0 0 0 -0.9731 4.8526 -13.2554 H 0 0 0 0 0 0 0.6427 5.5248 -13.4989 H 0 0 0 0 0 0 -1.3215 2.5974 -8.6494 H 0 0 0 0 0 0 -0.8972 2.9624 -6.2587 H 0 0 0 0 0 0 1.6417 6.3258 -7.2257 H 0 0 0 0 0 0 1.2255 5.9585 -9.6109 H 0 0 0 0 0 0 1.5493 5.3555 -5.0819 H 0 0 0 0 0 0 -3.2388 4.2845 -0.7926 H 0 0 0 0 0 0 -2.5964 5.8537 -0.3753 H 0 0 0 0 0 0 -1.7397 5.9839 1.8392 H 0 0 0 0 0 0 -0.5918 4.9568 3.7806 H 0 0 0 0 0 0 0.1650 2.5895 3.6784 H 0 0 0 0 0 0 -0.2354 1.2418 1.6255 H 0 0 0 0 0 0 -1.3815 2.2566 -0.3278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 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 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02718711 > -14.868 > 0.000169525 > 1 > ZINC02718711-1127 $$$$ ZINC02718711 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0785 4.7465 -12.9855 C 0 0 0 0 0 0 0.2541 4.8660 -11.5849 O 0 0 0 0 0 0 -0.3646 3.9935 -10.7685 C 0 0 0 0 0 0 -1.0853 3.0799 -11.1738 O 0 0 0 0 0 0 -0.0865 4.2464 -9.3242 C 0 0 0 0 0 0 -0.6767 3.4114 -8.3492 C 0 0 0 0 0 0 -0.4358 3.6239 -6.9778 C 0 0 0 0 0 0 0.3964 4.6826 -6.5534 C 0 0 0 0 0 0 0.9960 5.5123 -7.5231 C 0 0 0 0 0 0 0.7552 5.3004 -8.8950 C 0 0 0 0 0 0 0.6671 4.9053 -5.2528 N 0 0 0 0 0 0 -0.0644 4.8697 -4.0922 C 0 0 0 0 0 0 0.5941 5.2991 -3.0195 N 0 0 0 0 0 0 0.1661 5.2936 0.0436 H 0 0 0 0 0 0 -0.0984 5.2808 -1.8641 C 0 0 0 0 0 0 0.5405 5.6936 -0.7303 O 0 0 0 0 0 0 -1.4430 4.8332 -1.8466 C 0 0 0 0 0 0 -2.0364 4.4164 -2.9905 N 0 0 0 0 0 0 -1.3321 4.4348 -4.1313 N 0 0 0 0 0 0 -2.3114 4.8245 -0.5956 C 0 0 0 0 0 0 -1.6379 4.1938 0.6125 C 0 0 0 0 0 0 -1.4146 4.9541 1.7807 C 0 0 0 0 0 0 -0.7625 4.3745 2.8861 C 0 0 0 0 0 0 -0.3344 3.0343 2.8293 C 0 0 0 0 0 0 -0.5614 2.2715 1.6678 C 0 0 0 0 0 0 -1.2133 2.8491 0.5616 C 0 0 0 0 0 0 0.4327 3.7776 -13.3401 H 0 0 0 0 0 0 -0.9731 4.8526 -13.2554 H 0 0 0 0 0 0 0.6427 5.5248 -13.4989 H 0 0 0 0 0 0 -1.3215 2.5974 -8.6494 H 0 0 0 0 0 0 -0.8972 2.9624 -6.2587 H 0 0 0 0 0 0 1.6417 6.3258 -7.2257 H 0 0 0 0 0 0 1.2255 5.9585 -9.6109 H 0 0 0 0 0 0 1.5493 5.3555 -5.0819 H 0 0 0 0 0 0 -3.2388 4.2845 -0.7926 H 0 0 0 0 0 0 -2.5964 5.8537 -0.3753 H 0 0 0 0 0 0 -1.7397 5.9839 1.8392 H 0 0 0 0 0 0 -0.5918 4.9568 3.7806 H 0 0 0 0 0 0 0.1650 2.5895 3.6784 H 0 0 0 0 0 0 -0.2354 1.2418 1.6255 H 0 0 0 0 0 0 -1.3815 2.2566 -0.3278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 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 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02718711 > -14.868 > 0.000169525 > 1 > ZINC02718711-1128 $$$$ ZINC02736849 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.5032 3.3067 -3.1467 C 0 0 0 0 0 0 -1.0842 3.0891 -1.6995 C 0 0 0 0 0 0 -0.9810 4.0291 -0.9184 O 0 0 0 0 0 0 -0.8318 1.7684 -1.3465 N 0 0 0 0 0 0 0.0315 1.2602 0.0410 S 0 0 0 0 0 0 -0.1593 -0.1957 0.1187 O 0 0 0 0 0 0 1.3861 1.8244 -0.0499 O 0 0 0 0 0 0 -0.8438 2.0278 1.4066 C 0 0 0 0 0 0 -0.2903 3.1369 2.0726 C 0 0 0 0 0 0 -0.9839 3.7251 3.1492 C 0 0 0 0 0 0 -2.2374 3.2066 3.5623 C 0 0 0 0 0 0 -2.7730 2.0835 2.8923 C 0 0 0 0 0 0 -2.0811 1.4965 1.8142 C 0 0 0 0 0 0 -2.9870 3.7282 4.6525 N 0 0 0 0 0 0 -2.9070 4.9317 5.2463 C 0 0 0 0 0 0 -2.1363 5.8258 4.9022 O 0 0 0 0 0 0 -3.8646 5.0354 6.3342 C 0 0 0 0 0 0 -3.9720 6.1693 7.0537 C 0 0 0 0 0 0 -4.8474 6.4517 8.1488 C 0 0 0 0 0 0 -4.9229 7.6240 8.8556 C 0 0 0 0 0 0 -5.9019 7.5860 9.8921 C 0 0 0 0 0 0 -6.5583 6.3845 9.9598 C 0 0 0 0 0 0 -5.9867 5.2700 8.7484 S 0 0 0 0 0 0 -0.7089 2.9950 -3.8246 H 0 0 0 0 0 0 -2.4073 2.7425 -3.3745 H 0 0 0 0 0 0 -1.7065 4.3631 -3.3243 H 0 0 0 0 0 0 -0.8613 1.0240 -2.0354 H 0 0 0 0 0 0 0.6601 3.5363 1.7493 H 0 0 0 0 0 0 -0.5286 4.5700 3.6439 H 0 0 0 0 0 0 -3.7212 1.6635 3.1949 H 0 0 0 0 0 0 -2.4856 0.6373 1.2995 H 0 0 0 0 0 0 -3.7145 3.1302 5.0062 H 0 0 0 0 0 0 -4.5013 4.1981 6.5766 H 0 0 0 0 0 0 -3.3206 6.9921 6.7886 H 0 0 0 0 0 0 -4.3164 8.4984 8.6677 H 0 0 0 0 0 0 -6.0856 8.4304 10.5412 H 0 0 0 0 0 0 -7.3394 6.0840 10.6432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC02736849 > -35.8832 > 0.000190373 > 1 > ZINC02736849-1129 $$$$ ZINC02737585 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.3979 -2.2427 -1.9264 C 0 0 0 0 0 0 3.1809 -1.8597 -1.0960 C 0 0 0 0 0 0 3.2532 -1.0083 -0.2150 O 0 0 0 0 0 0 2.0071 -2.5304 -1.4191 N 0 0 0 0 0 0 0.5471 -2.4817 -0.5287 S 0 0 0 0 0 0 0.8375 -2.9431 0.8368 O 0 0 0 0 0 0 -0.4476 -3.1840 -1.3528 O 0 0 0 0 0 0 0.1357 -0.7364 -0.4934 C 0 0 0 0 0 0 -0.4400 -0.1397 -1.6300 C 0 0 0 0 0 0 -0.7620 1.2321 -1.6138 C 0 0 0 0 0 0 -0.5019 2.0132 -0.4597 C 0 0 0 0 0 0 0.0616 1.3963 0.6794 C 0 0 0 0 0 0 0.3818 0.0245 0.6645 C 0 0 0 0 0 0 -0.8050 3.3970 -0.3598 N 0 0 0 0 0 0 -1.0549 4.3015 -1.3248 C 0 0 0 0 0 0 -1.0616 4.0479 -2.5271 O 0 0 0 0 0 0 -1.3391 5.7433 -0.8758 C 0 0 0 0 0 0 -1.1452 5.9591 0.6219 C 0 0 0 0 0 0 -2.2362 5.8184 1.5069 C 0 0 0 0 0 0 -2.0508 5.9953 2.8916 C 0 0 0 0 0 0 -0.7766 6.3169 3.3971 C 0 0 0 0 0 0 0.3127 6.4648 2.5172 C 0 0 0 0 0 0 0.1293 6.2884 1.1322 C 0 0 0 0 0 0 4.2243 -2.0324 -2.9814 H 0 0 0 0 0 0 5.2686 -1.6714 -1.6035 H 0 0 0 0 0 0 4.6234 -3.3023 -1.8074 H 0 0 0 0 0 0 1.9658 -3.2301 -2.1529 H 0 0 0 0 0 0 -0.6372 -0.7392 -2.5065 H 0 0 0 0 0 0 -1.2139 1.6597 -2.4962 H 0 0 0 0 0 0 0.2640 1.9703 1.5723 H 0 0 0 0 0 0 0.8291 -0.4474 1.5276 H 0 0 0 0 0 0 -0.7798 3.7957 0.5689 H 0 0 0 0 0 0 -0.6851 6.4174 -1.4300 H 0 0 0 0 0 0 -2.3601 6.0014 -1.1584 H 0 0 0 0 0 0 -3.2190 5.5714 1.1296 H 0 0 0 0 0 0 -2.8875 5.8869 3.5671 H 0 0 0 0 0 0 -0.6356 6.4550 4.4596 H 0 0 0 0 0 0 1.2895 6.7163 2.9052 H 0 0 0 0 0 0 0.9724 6.4035 0.4650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC02737585 > -27.4606 > 0.000107341 > 1 > ZINC02737585-1130 $$$$ ZINC02742899 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.6786 -5.8342 6.2353 C 0 0 0 0 0 0 10.2576 -4.4807 5.6831 C 0 0 0 0 0 0 8.8867 -4.2742 5.4107 C 0 0 0 0 0 0 8.4164 -3.0389 4.9187 C 0 0 0 0 0 0 9.3353 -1.9849 4.7249 C 0 0 0 0 0 0 10.7038 -2.1828 4.9904 C 0 0 0 0 0 0 11.1882 -3.4258 5.4590 C 0 0 0 0 0 0 12.6400 -3.5694 5.7062 N 0 3 0 0 0 0 13.2465 -2.5815 6.1085 O 0 0 0 0 0 0 13.1793 -4.6447 5.4675 O 0 5 0 0 0 0 6.9486 -2.8505 4.6591 C 0 0 0 0 0 0 6.0966 -3.4549 5.3107 O 0 0 0 0 0 0 6.6320 -2.0456 3.6385 N 0 0 0 0 0 0 5.3020 -1.8263 3.2961 N 0 0 0 0 0 0 4.8995 -0.8684 2.3788 C 0 0 0 0 0 0 5.7513 -0.0604 1.7190 C 0 0 0 0 0 0 3.4378 -0.7552 2.2162 C 0 0 0 0 0 0 2.6292 -1.9246 2.1598 C 0 0 0 0 0 0 1.2278 -1.8386 1.9940 C 0 0 0 0 0 0 0.6603 -0.5609 1.8821 C 0 0 0 0 0 0 1.4340 0.5789 1.9279 C 0 0 0 0 0 0 2.8268 0.5187 2.0911 C 0 0 0 0 0 0 0.6411 1.6723 1.7950 O 0 0 0 0 0 0 -0.6690 1.1824 1.6635 C 0 0 0 0 0 0 -0.6428 -0.2210 1.7179 O 0 0 0 0 0 0 11.2055 -6.4100 5.4737 H 0 0 0 0 0 0 11.3354 -5.7164 7.0979 H 0 0 0 0 0 0 9.8172 -6.4191 6.5590 H 0 0 0 0 0 0 8.1761 -5.0714 5.5843 H 0 0 0 0 0 0 9.0017 -1.0149 4.3849 H 0 0 0 0 0 0 11.3974 -1.3686 4.8337 H 0 0 0 0 0 0 7.3233 -1.5976 3.0591 H 0 0 0 0 0 0 4.6217 -2.3137 3.8726 H 0 0 0 0 0 0 6.8209 -0.1131 1.8458 H 0 0 0 0 0 0 5.3852 0.6808 1.0230 H 0 0 0 0 0 0 3.0849 -2.9016 2.2304 H 0 0 0 0 0 0 0.6117 -2.7242 1.9497 H 0 0 0 0 0 0 3.4065 1.4284 2.1310 H 0 0 0 0 0 0 -1.0859 1.5038 0.7083 H 0 0 0 0 0 0 -1.2871 1.5684 2.4750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02742899 > 32.6678 > 0.000108123 > 1 > ZINC02742899-1131 $$$$ ZINC02745558 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.0294 5.6045 1.9002 C 0 0 0 0 0 0 -4.6263 5.2473 0.4640 C 0 0 0 0 0 0 -4.5331 3.8381 0.3055 O 0 0 0 0 0 0 -3.3777 3.1854 0.5416 C 0 0 0 0 0 0 -2.3500 3.7809 0.8808 O 0 0 0 0 0 0 -3.4521 1.7276 0.3138 C 0 0 0 0 0 0 -4.6645 0.9321 0.3131 C 0 0 0 0 0 0 -4.4244 -0.3931 0.0217 C 0 0 0 0 0 0 -2.7296 -0.6943 -0.2205 S 0 0 0 0 0 0 -2.3082 0.9758 0.0823 C 0 0 0 0 0 0 -1.0247 1.4382 0.0642 N 0 0 0 0 0 0 0.1396 0.7816 -0.0744 C 0 0 0 0 0 0 0.2548 -0.4171 -0.3231 O 0 0 0 0 0 0 1.3556 1.6590 0.0097 C 0 0 0 0 0 0 1.3877 2.7893 0.8771 C 0 0 0 0 0 0 2.5389 3.6061 0.9630 C 0 0 0 0 0 0 3.6473 3.2607 0.1752 C 0 0 0 0 0 0 3.6293 2.1605 -0.6557 C 0 0 0 0 0 0 2.5004 1.3333 -0.7597 C 0 0 0 0 0 0 4.8225 2.0526 -1.2925 O 0 0 0 0 0 0 5.6023 3.1258 -0.8314 C 0 0 0 0 0 0 4.8519 3.8787 0.0870 O 0 0 0 0 0 0 -5.3270 -1.5565 -0.1597 C 0 0 0 0 0 0 -6.4820 -1.4232 -0.5451 O 0 0 0 0 0 0 -4.8625 -2.7580 0.1645 N 0 0 0 0 0 0 -6.0542 1.4482 0.6064 C 0 0 0 0 0 0 -5.9785 5.1399 2.1686 H 0 0 0 0 0 0 -4.2769 5.2737 2.6166 H 0 0 0 0 0 0 -5.1420 6.6828 2.0127 H 0 0 0 0 0 0 -3.6937 5.7418 0.1876 H 0 0 0 0 0 0 -5.3855 5.6142 -0.2270 H 0 0 0 0 0 0 -0.9229 2.4309 0.2271 H 0 0 0 0 0 0 0.5347 3.0364 1.4932 H 0 0 0 0 0 0 2.5718 4.4651 1.6167 H 0 0 0 0 0 0 2.5078 0.4713 -1.4117 H 0 0 0 0 0 0 5.8909 3.7562 -1.6732 H 0 0 0 0 0 0 6.4992 2.7420 -0.3438 H 0 0 0 0 0 0 -3.9140 -2.8649 0.4865 H 0 0 0 0 0 0 -5.4782 -3.5472 0.0545 H 0 0 0 0 0 0 -6.7445 0.6548 0.8909 H 0 0 0 0 0 0 -6.0583 2.1511 1.4390 H 0 0 0 0 0 0 -6.4801 1.9492 -0.2631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 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 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC02745558 > 7.45134 > 0.000135647 > 1 > ZINC02745558-1132 $$$$ ZINC02746649 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -3.4750 -2.1379 2.0693 C 0 0 0 0 0 0 -3.3715 -1.5102 0.6734 C 0 0 0 0 0 0 -2.2314 -0.6660 0.5844 O 0 0 0 0 0 0 -1.0345 -1.1511 0.1994 C 0 0 0 0 0 0 -0.8756 -2.3456 -0.0712 O 0 0 0 0 0 0 0.0524 -0.1479 0.1861 C 0 0 0 0 0 0 -0.1204 1.2927 0.1887 C 0 0 0 0 0 0 1.0804 1.9670 0.2354 C 0 0 0 0 0 0 2.4271 0.8691 0.2462 S 0 0 0 0 0 0 1.3865 -0.5345 0.1677 C 0 0 0 0 0 0 1.8581 -1.8147 0.1176 N 0 0 0 0 0 0 3.1216 -2.2790 0.1109 C 0 0 0 0 0 0 4.1296 -1.5786 0.0406 O 0 0 0 0 0 0 3.2558 -3.7732 0.0878 C 0 0 0 0 0 0 4.3293 -4.3801 -0.5938 C 0 0 0 0 0 0 4.4431 -5.7827 -0.5779 C 0 0 0 0 0 0 3.4863 -6.5267 0.1322 C 0 0 0 0 0 0 2.4659 -5.9593 0.8030 N 0 0 0 0 0 0 2.3650 -4.6146 0.7868 C 0 0 0 0 0 0 1.4164 3.4092 0.3243 C 0 0 0 0 0 0 0.6693 4.2140 0.8668 O 0 0 0 0 0 0 2.5378 3.8205 -0.2569 N 0 0 0 0 0 0 -1.4432 2.0217 0.1367 C 0 0 0 0 0 0 -2.6169 -2.7763 2.2813 H 0 0 0 0 0 0 -3.5238 -1.3705 2.8422 H 0 0 0 0 0 0 -4.3720 -2.7517 2.1512 H 0 0 0 0 0 0 -4.2561 -0.9021 0.4837 H 0 0 0 0 0 0 -3.3563 -2.2812 -0.0988 H 0 0 0 0 0 0 1.1334 -2.5192 0.0695 H 0 0 0 0 0 0 5.0548 -3.7814 -1.1263 H 0 0 0 0 0 0 5.2507 -6.2788 -1.0954 H 0 0 0 0 0 0 3.5439 -7.6047 0.1656 H 0 0 0 0 0 0 1.5384 -4.2047 1.3491 H 0 0 0 0 0 0 3.1474 3.1577 -0.7080 H 0 0 0 0 0 0 2.7610 4.8013 -0.2097 H 0 0 0 0 0 0 -1.9361 2.0146 1.1091 H 0 0 0 0 0 0 -1.3383 3.0639 -0.1622 H 0 0 0 0 0 0 -2.1212 1.5771 -0.5913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC02746649 > -28.7428 > 9.69873e-05 > 1 > ZINC02746649-1133 $$$$ ZINC02755015 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -10.2103 10.1890 1.2568 C 0 0 0 0 0 0 -9.3150 9.2908 0.4731 C 0 0 0 0 0 0 -8.1500 8.6950 0.8853 C 0 0 0 0 0 0 -7.5426 7.8846 -0.1202 C 0 0 0 0 0 0 -8.2457 7.9047 -1.3018 C 0 0 0 0 0 0 -9.6813 8.8832 -1.1820 S 0 0 0 0 0 0 -6.2666 7.1454 0.0825 C 0 0 0 0 0 0 -5.3884 7.5227 0.8575 O 0 0 0 0 0 0 -6.1739 5.9962 -0.5952 N 0 0 0 0 0 0 -5.0488 5.1867 -0.4734 N 0 0 0 0 0 0 -4.9459 3.9320 -1.0531 C 0 0 0 0 0 0 -5.9195 3.3685 -1.7936 C 0 0 0 0 0 0 -3.6906 3.2195 -0.7478 C 0 0 0 0 0 0 -3.6946 1.8359 -0.4670 C 0 0 0 0 0 0 -2.4945 1.1556 -0.1844 C 0 0 0 0 0 0 -1.2633 1.8430 -0.1870 C 0 0 0 0 0 0 -1.2541 3.2263 -0.4708 C 0 0 0 0 0 0 -2.4556 3.9051 -0.7504 C 0 0 0 0 0 0 -0.1401 1.1505 0.0821 N 0 0 0 0 0 0 1.5134 1.6266 0.0372 S 0 0 0 0 0 0 1.6169 2.8766 0.7993 O 0 0 0 0 0 0 2.2639 0.4268 0.4241 O 0 0 0 0 0 0 1.8088 1.9615 -1.7260 C 0 0 0 0 0 0 -11.2177 9.7764 1.3142 H 0 0 0 0 0 0 -9.8428 10.3227 2.2745 H 0 0 0 0 0 0 -10.2740 11.1724 0.7905 H 0 0 0 0 0 0 -7.7094 8.8044 1.8667 H 0 0 0 0 0 0 -8.0065 7.4281 -2.2406 H 0 0 0 0 0 0 -6.9213 5.6476 -1.1724 H 0 0 0 0 0 0 -4.3507 5.5163 0.1877 H 0 0 0 0 0 0 -6.8528 3.8663 -2.0042 H 0 0 0 0 0 0 -5.7957 2.3807 -2.2137 H 0 0 0 0 0 0 -4.6255 1.2886 -0.4525 H 0 0 0 0 0 0 -2.5331 0.0980 0.0318 H 0 0 0 0 0 0 -0.3346 3.7918 -0.4681 H 0 0 0 0 0 0 -2.4193 4.9612 -0.9751 H 0 0 0 0 0 0 -0.2666 0.2286 0.4686 H 0 0 0 0 0 0 1.1680 2.7750 -2.0552 H 0 0 0 0 0 0 2.8527 2.2449 -1.8448 H 0 0 0 0 0 0 1.6050 1.0594 -2.2976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02755015 > -59.78 > 5.70342e-05 > 1 > ZINC02755015-1134 $$$$ ZINC02757241 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.4517 -3.5869 6.2977 C 0 0 0 0 0 0 11.0500 -3.4746 5.7171 C 0 0 0 0 0 0 10.5000 -2.1846 5.5544 C 0 0 0 0 0 0 9.1980 -2.0159 5.0494 C 0 0 0 0 0 0 8.4243 -3.1411 4.6912 C 0 0 0 0 0 0 8.9690 -4.4307 4.8674 C 0 0 0 0 0 0 10.2793 -4.6193 5.3636 C 0 0 0 0 0 0 10.7902 -6.0010 5.4991 N 0 3 0 0 0 0 9.9927 -6.8718 5.8311 O 0 0 0 0 0 0 11.9700 -6.2222 5.2462 O 0 5 0 0 0 0 7.0242 -2.9908 4.1715 C 0 0 0 0 0 0 6.1643 -3.8449 4.3852 O 0 0 0 0 0 0 6.7929 -1.9160 3.4094 N 0 0 0 0 0 0 5.5367 -1.7000 2.8532 N 0 0 0 0 0 0 5.1823 -0.5283 2.2032 C 0 0 0 0 0 0 6.0162 0.5162 2.0371 C 0 0 0 0 0 0 3.7801 -0.4832 1.7474 C 0 0 0 0 0 0 3.1814 -1.6288 1.1527 C 0 0 0 0 0 0 1.8425 -1.6035 0.6998 C 0 0 0 0 0 0 1.1238 -0.4088 0.8517 C 0 0 0 0 0 0 1.6950 0.7098 1.4196 C 0 0 0 0 0 0 3.0224 0.7089 1.8759 C 0 0 0 0 0 0 0.7893 1.7203 1.4439 O 0 0 0 0 0 0 -0.3821 1.1993 0.8695 C 0 0 0 0 0 0 -0.1581 -0.1373 0.5001 O 0 0 0 0 0 0 13.1632 -3.8751 5.5231 H 0 0 0 0 0 0 12.7862 -2.6403 6.7227 H 0 0 0 0 0 0 12.4853 -4.3320 7.0934 H 0 0 0 0 0 0 11.0742 -1.3109 5.8294 H 0 0 0 0 0 0 8.7967 -1.0166 4.9581 H 0 0 0 0 0 0 8.3731 -5.2962 4.6100 H 0 0 0 0 0 0 7.5071 -1.2451 3.1766 H 0 0 0 0 0 0 4.8388 -2.4046 3.0754 H 0 0 0 0 0 0 7.0362 0.5088 2.3869 H 0 0 0 0 0 0 5.6863 1.4140 1.5340 H 0 0 0 0 0 0 3.7548 -2.5359 1.0278 H 0 0 0 0 0 0 1.3858 -2.4710 0.2471 H 0 0 0 0 0 0 3.4410 1.5975 2.3234 H 0 0 0 0 0 0 -0.6482 1.7830 -0.0125 H 0 0 0 0 0 0 -1.1969 1.2471 1.5930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02757241 > 28.5792 > 9.19575e-05 > 1 > ZINC02757241-1135 $$$$ ZINC02762092 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 11.0489 -6.3196 -0.2999 C 0 0 0 0 0 0 10.1061 -5.1366 -0.2232 C 0 0 0 0 0 0 10.1970 -4.0961 -1.1671 C 0 0 0 0 0 0 9.3147 -3.0022 -1.0939 C 0 0 0 0 0 0 8.3294 -2.9338 -0.0861 C 0 0 0 0 0 0 8.2440 -3.9788 0.8712 C 0 0 0 0 0 0 9.1303 -5.0748 0.7909 C 0 0 0 0 0 0 7.2256 -3.9455 1.9984 C 0 0 0 0 0 0 7.4448 -1.7650 -0.0641 C 0 0 0 0 0 0 7.8155 -0.4414 -0.0597 C 0 0 0 0 0 0 6.4521 0.6440 -0.0610 S 0 0 0 0 0 0 5.3994 -0.7660 -0.0871 C 0 0 0 0 0 0 6.0518 -1.9269 -0.0846 N 0 0 0 0 0 0 3.9919 -0.7991 -0.1090 N 0 0 0 0 0 0 3.1442 0.2380 -0.0771 C 0 0 0 0 0 0 3.4800 1.4186 -0.0509 O 0 0 0 0 0 0 1.7176 -0.1323 -0.0964 C 0 0 0 0 0 0 0.7229 0.4683 -0.8095 C 0 0 0 0 0 0 -0.4680 -0.1983 -0.4120 C 0 0 0 0 0 0 -0.2145 -1.1636 0.4761 N 0 0 0 0 0 0 1.1273 -1.1147 0.6696 N 0 0 0 0 0 0 1.5939 -1.6987 1.3524 H 0 0 0 0 0 0 0.8260 1.5459 -1.7992 N 0 3 0 0 0 0 -0.1358 2.2971 -1.9101 O 0 0 0 0 0 0 1.8284 1.5942 -2.5030 O 0 5 0 0 0 0 10.5950 -7.1246 -0.8783 H 0 0 0 0 0 0 11.9888 -6.0410 -0.7772 H 0 0 0 0 0 0 11.2780 -6.6986 0.6965 H 0 0 0 0 0 0 10.9388 -4.1328 -1.9518 H 0 0 0 0 0 0 9.3871 -2.2116 -1.8264 H 0 0 0 0 0 0 9.0641 -5.8745 1.5146 H 0 0 0 0 0 0 6.2323 -4.1780 1.6143 H 0 0 0 0 0 0 7.4670 -4.6719 2.7745 H 0 0 0 0 0 0 7.1952 -2.9605 2.4648 H 0 0 0 0 0 0 8.8184 -0.0436 -0.0511 H 0 0 0 0 0 0 3.5928 -1.7180 -0.1943 H 0 0 0 0 0 0 -1.4824 -0.0272 -0.7432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 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 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02762092 > -9.00207 > 0.000137765 > 1 > ZINC02762092-1136 $$$$ ZINC02767278 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -3.1708 -0.8742 -0.3401 C 0 0 0 0 0 0 -2.0649 -0.0792 0.0655 O 0 0 0 0 0 0 -2.2585 1.2805 0.2188 C 0 0 0 0 0 0 -3.5142 1.9215 0.0469 C 0 0 0 0 0 0 -3.6544 3.3161 0.2219 C 0 0 0 0 0 0 -4.7298 4.2941 0.1380 C 0 0 0 0 0 0 -6.1132 4.2877 -0.1562 C 0 0 0 0 0 0 -6.8609 5.4856 -0.1385 C 0 0 0 0 0 0 -6.2413 6.7146 0.1735 C 0 0 0 0 0 0 -4.8655 6.7532 0.4709 C 0 0 0 0 0 0 -4.1379 5.5524 0.4485 C 0 0 0 0 0 0 -2.7934 5.3859 0.7093 O 0 0 0 0 0 0 -2.4870 4.0470 0.5767 C 0 0 0 0 0 0 -1.2336 3.4432 0.7534 C 0 0 0 0 0 0 -1.1199 2.0442 0.5713 C 0 0 0 0 0 0 0.0860 1.3085 0.7188 N 0 0 0 0 0 0 1.3235 1.7155 1.0410 C 0 0 0 0 0 0 1.6558 2.8819 1.2295 O 0 0 0 0 0 0 2.3170 0.6304 1.1368 C 0 0 0 0 0 0 3.6088 0.6560 0.7022 C 0 0 0 0 0 0 4.1580 -0.5902 1.1099 C 0 0 0 0 0 0 3.2502 -1.3437 1.7369 N 0 0 0 0 0 0 2.1243 -0.5868 1.7542 N 0 0 0 0 0 0 1.2815 -0.8831 2.2304 H 0 0 0 0 0 0 4.3037 1.7067 -0.0487 N 0 3 0 0 0 0 5.5080 1.8276 0.1439 O 0 0 0 0 0 0 3.6652 2.3516 -0.8726 O 0 5 0 0 0 0 -3.5590 -0.5547 -1.3083 H 0 0 0 0 0 0 -2.8514 -1.9114 -0.4408 H 0 0 0 0 0 0 -3.9734 -0.8479 0.3984 H 0 0 0 0 0 0 -4.3994 1.3669 -0.2206 H 0 0 0 0 0 0 -6.6017 3.3554 -0.3973 H 0 0 0 0 0 0 -7.9170 5.4613 -0.3663 H 0 0 0 0 0 0 -6.8211 7.6263 0.1843 H 0 0 0 0 0 0 -4.3748 7.6847 0.7115 H 0 0 0 0 0 0 -0.3966 4.0692 1.0205 H 0 0 0 0 0 0 -0.0218 0.3260 0.5177 H 0 0 0 0 0 0 5.1586 -0.9700 0.9600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02767278 > 7.34298 > 0.000120678 > 1 > ZINC02767278-1137 $$$$ ZINC02769180 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.2457 -4.2574 0.2360 C 0 0 0 0 0 0 7.8650 -2.8080 0.0165 C 0 0 0 0 0 0 8.8564 -1.8504 -0.2756 C 0 0 0 0 0 0 8.4990 -0.5036 -0.4761 C 0 0 0 0 0 0 7.1523 -0.0999 -0.3858 C 0 0 0 0 0 0 6.1521 -1.0594 -0.0900 C 0 0 0 0 0 0 6.5158 -2.4102 0.1105 C 0 0 0 0 0 0 4.7300 -0.6363 0.0073 C 0 0 0 0 0 0 3.8449 -1.4541 0.2633 O 0 0 0 0 0 0 4.5206 0.8196 -0.2304 C 0 0 0 0 0 0 5.5514 1.6428 -0.5055 C 0 0 0 0 0 0 6.8563 1.2293 -0.5905 O 0 0 0 0 0 0 3.1528 1.3276 -0.1550 C 0 0 0 0 0 0 2.0528 0.7079 0.0916 N 0 0 0 0 0 0 0.9110 1.4410 0.0992 N 0 0 0 0 0 0 -0.3095 0.9360 0.3318 C 0 0 0 0 0 0 -0.5395 -0.2592 0.5029 O 0 0 0 0 0 0 -1.4308 1.9303 0.2781 C 0 0 0 0 0 0 -1.2462 3.2639 0.7121 C 0 0 0 0 0 0 -2.3111 4.1811 0.6601 C 0 0 0 0 0 0 -3.5736 3.7698 0.1884 C 0 0 0 0 0 0 -3.7707 2.4378 -0.2238 C 0 0 0 0 0 0 -2.7034 1.5205 -0.1761 C 0 0 0 0 0 0 -4.9983 2.0444 -0.6683 O 0 0 0 0 0 0 -2.1033 5.4646 1.0715 O 0 0 0 0 0 0 8.4380 -4.4397 1.2935 H 0 0 0 0 0 0 7.4440 -4.9226 -0.0867 H 0 0 0 0 0 0 9.1430 -4.5158 -0.3269 H 0 0 0 0 0 0 9.8940 -2.1432 -0.3468 H 0 0 0 0 0 0 9.2621 0.2271 -0.7003 H 0 0 0 0 0 0 5.7530 -3.1426 0.3379 H 0 0 0 0 0 0 5.4620 2.7042 -0.6865 H 0 0 0 0 0 0 3.1244 2.4016 -0.3457 H 0 0 0 0 0 0 0.9987 2.4271 -0.0871 H 0 0 0 0 0 0 -0.2950 3.5961 1.1012 H 0 0 0 0 0 0 -4.4011 4.4624 0.1442 H 0 0 0 0 0 0 -2.8469 0.4947 -0.4872 H 0 0 0 0 0 0 -5.0492 1.1229 -0.8744 H 0 0 0 0 0 0 -2.8833 5.9987 1.0484 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC02769180 > 7.43705 > 0.00011832 > 1 > ZINC02769180-1138 $$$$ ZINC02770016 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.3422 3.8018 4.5788 C 0 0 0 0 0 0 -2.9101 5.1893 4.5015 C 0 0 0 0 0 0 -2.2623 6.3266 5.0753 C 0 0 0 0 0 0 -2.9369 7.4998 4.8671 C 0 0 0 0 0 0 -4.3913 7.2455 3.9484 S 0 0 0 0 0 0 -4.0849 5.5254 3.8651 C 0 0 0 0 0 0 -5.0032 4.6558 3.1681 C 0 0 0 0 0 0 -5.9033 5.0871 2.3561 N 0 0 0 0 0 0 -6.6051 4.0376 1.7564 N 0 0 2 0 0 0 -6.1730 3.5296 0.1638 S 0 0 0 0 0 0 -6.1243 4.7308 -0.6817 O 0 0 0 0 0 0 -7.0633 2.4099 -0.1743 O 0 0 0 0 0 0 -4.5057 2.9010 0.3711 C 0 0 0 0 0 0 -4.3021 1.5257 0.5944 C 0 0 0 0 0 0 -2.9993 1.0398 0.8234 C 0 0 0 0 0 0 -1.9039 1.9303 0.8524 C 0 0 0 0 0 0 -2.1142 3.3065 0.5930 C 0 0 0 0 0 0 -3.4141 3.7898 0.3465 C 0 0 0 0 0 0 -0.6151 1.3967 1.1062 N 0 0 0 0 0 0 0.3781 1.9725 1.8034 C 0 0 0 0 0 0 0.2864 3.0619 2.3635 O 0 0 0 0 0 0 1.6717 1.1778 1.9130 C 0 0 0 0 0 0 -2.2845 3.3412 3.5924 H 0 0 0 0 0 0 -1.3301 3.8047 4.9844 H 0 0 0 0 0 0 -2.9508 3.1589 5.2143 H 0 0 0 0 0 0 -1.3262 6.2459 5.6098 H 0 0 0 0 0 0 -2.6677 8.4966 5.1852 H 0 0 0 0 0 0 -4.8702 3.5862 3.3418 H 0 0 0 0 0 0 -7.6032 4.2423 1.7620 H 0 0 0 0 0 0 -5.1492 0.8550 0.6018 H 0 0 0 0 0 0 -2.8561 -0.0158 1.0038 H 0 0 0 0 0 0 -1.2880 4.0039 0.5916 H 0 0 0 0 0 0 -3.5879 4.8425 0.1727 H 0 0 0 0 0 0 -0.4509 0.4529 0.7939 H 0 0 0 0 0 0 2.0667 0.9477 0.9236 H 0 0 0 0 0 0 2.4247 1.7535 2.4523 H 0 0 0 0 0 0 1.5052 0.2464 2.4539 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 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 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC02770016 > 5.18486 > 7.49139e-05 > 1 > 9_R_10_8_29 > 9_R_10_8_29 > ZINC02770016-1139 $$$$ ZINC02779975 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.1713 6.8625 12.1106 C 0 0 0 0 0 0 -2.5439 5.5089 11.5224 C 0 0 0 0 0 0 -2.6548 5.3495 10.3103 O 0 0 0 0 0 0 -2.7417 4.4926 12.4500 N 0 0 0 0 0 0 -3.4970 2.9901 12.1339 S 0 0 0 0 0 0 -4.8670 3.2702 11.6794 O 0 0 0 0 0 0 -3.2666 2.1661 13.3293 O 0 0 0 0 0 0 -2.5466 2.3129 10.7719 C 0 0 0 0 0 0 -1.2450 1.8350 11.0095 C 0 0 0 0 0 0 -0.4849 1.3130 9.9439 C 0 0 0 0 0 0 -1.0295 1.2607 8.6355 C 0 0 0 0 0 0 -2.3366 1.7486 8.4124 C 0 0 0 0 0 0 -3.0972 2.2700 9.4776 C 0 0 0 0 0 0 -0.3207 0.7702 7.5055 N 0 0 0 0 0 0 0.8024 0.0344 7.4496 C 0 0 0 0 0 0 1.3805 -0.4464 8.4220 O 0 0 0 0 0 0 1.2741 -0.2671 6.0572 C 0 0 0 0 0 0 1.1885 0.7013 5.0305 C 0 0 0 0 0 0 1.6489 0.3990 3.7351 C 0 0 0 0 0 0 2.2043 -0.8645 3.4570 C 0 0 0 0 0 0 2.3131 -1.8394 4.4793 C 0 0 0 0 0 0 1.8496 -1.5238 5.7716 C 0 0 0 0 0 0 2.8481 -3.0958 4.2994 O 0 0 0 0 0 0 3.3480 -3.4347 3.0145 C 0 0 0 0 0 0 -1.2494 6.7903 12.6872 H 0 0 0 0 0 0 -2.0189 7.5904 11.3133 H 0 0 0 0 0 0 -2.9676 7.2294 12.7580 H 0 0 0 0 0 0 -2.6905 4.6640 13.4490 H 0 0 0 0 0 0 -0.8374 1.8722 12.0090 H 0 0 0 0 0 0 0.5150 0.9653 10.1567 H 0 0 0 0 0 0 -2.7719 1.7291 7.4238 H 0 0 0 0 0 0 -4.0941 2.6508 9.3086 H 0 0 0 0 0 0 -0.7259 0.9671 6.6054 H 0 0 0 0 0 0 0.7866 1.6846 5.2288 H 0 0 0 0 0 0 1.5836 1.1404 2.9518 H 0 0 0 0 0 0 2.5471 -1.0591 2.4525 H 0 0 0 0 0 0 1.9366 -2.2619 6.5571 H 0 0 0 0 0 0 4.1602 -2.7710 2.7149 H 0 0 0 0 0 0 2.5603 -3.4072 2.2605 H 0 0 0 0 0 0 3.7445 -4.4496 3.0394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 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 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02779975 > -28.756 > 0.000107337 > 1 > ZINC02779975-1140 $$$$ ZINC02792937 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5997 1.3324 -1.2515 C 0 0 0 0 0 0 0.0257 0.9600 0.1024 C 0 0 0 0 0 0 -0.7245 1.5378 1.2315 N 0 0 0 0 0 0 -1.7885 0.7440 1.7552 C 0 0 0 0 0 0 -1.4689 -0.4707 2.4035 C 0 0 0 0 0 0 -2.4851 -1.2948 2.9212 C 0 0 0 0 0 0 -3.8321 -0.9126 2.7916 C 0 0 0 0 0 0 -4.1618 0.2917 2.1429 C 0 0 0 0 0 0 -3.1510 1.1248 1.6176 C 0 0 0 0 0 0 -3.5589 2.4123 0.9202 C 0 0 0 0 0 0 -0.3795 2.7137 1.8252 C 0 0 0 0 0 0 -0.9425 3.1346 2.8378 O 0 0 0 0 0 0 0.7513 3.5547 1.2175 C 0 0 0 0 0 0 0.8535 5.2582 1.8456 S 0 0 0 0 0 0 2.2583 5.8632 0.8815 C 0 0 0 0 0 0 2.5376 7.1903 1.2091 N 0 0 0 0 0 0 1.9756 7.6538 1.9037 H 0 0 0 0 0 0 3.5300 7.9109 0.6499 C 0 0 0 0 0 0 3.7246 9.0777 0.9808 O 0 0 0 0 0 0 4.3179 7.1897 -0.3503 C 0 0 0 0 0 0 4.0132 5.9035 -0.6370 C 0 0 0 0 0 0 2.9648 5.2336 -0.0081 N 0 0 0 0 0 0 4.6724 5.1140 -1.5534 N 0 0 0 0 0 0 -0.0314 0.8958 -2.0733 H 0 0 0 0 0 0 -1.6207 0.9555 -1.3258 H 0 0 0 0 0 0 -0.6314 2.4104 -1.4082 H 0 0 0 0 0 0 0.0295 -0.1274 0.1869 H 0 0 0 0 0 0 1.0801 1.2350 0.1230 H 0 0 0 0 0 0 -0.4379 -0.7721 2.5173 H 0 0 0 0 0 0 -2.2310 -2.2177 3.4219 H 0 0 0 0 0 0 -4.6137 -1.5416 3.1923 H 0 0 0 0 0 0 -5.2007 0.5742 2.0528 H 0 0 0 0 0 0 -2.9833 2.5699 0.0091 H 0 0 0 0 0 0 -4.6133 2.3944 0.6442 H 0 0 0 0 0 0 -3.4003 3.2637 1.5827 H 0 0 0 0 0 0 1.7022 3.0612 1.4177 H 0 0 0 0 0 0 0.6289 3.6141 0.1372 H 0 0 0 0 0 0 5.1323 7.6988 -0.8440 H 0 0 0 0 0 0 5.4678 5.4422 -2.0828 H 0 0 0 0 0 0 4.4042 4.1530 -1.7067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02792937 > 2.1456 > 0.000113539 > 1 > ZINC02792937-1141 $$$$ ZINC02792937 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5758 1.4144 -1.2731 C 0 0 0 0 0 0 0.0628 1.0312 0.0718 C 0 0 0 0 0 0 -0.6905 1.5806 1.2129 N 0 0 0 0 0 0 -1.7507 0.7697 1.7187 C 0 0 0 0 0 0 -1.4264 -0.4612 2.3335 C 0 0 0 0 0 0 -2.4392 -1.3018 2.8309 C 0 0 0 0 0 0 -3.7875 -0.9201 2.7146 C 0 0 0 0 0 0 -4.1219 0.3006 2.0997 C 0 0 0 0 0 0 -3.1146 1.1504 1.5950 C 0 0 0 0 0 0 -3.5266 2.4562 0.9349 C 0 0 0 0 0 0 -0.3518 2.7458 1.8315 C 0 0 0 0 0 0 -0.9027 3.1279 2.8658 O 0 0 0 0 0 0 0.7587 3.6155 1.2301 C 0 0 0 0 0 0 0.7820 5.3383 1.8174 S 0 0 0 0 0 0 2.1799 5.9920 0.9360 C 0 0 0 0 0 0 2.4386 7.2719 1.1555 N 0 0 0 0 0 0 4.5248 9.4064 0.2295 H 0 0 0 0 0 0 3.4820 7.7953 0.5061 C 0 0 0 0 0 0 3.7733 9.1090 0.7117 O 0 0 0 0 0 0 4.2654 7.0277 -0.3673 C 0 0 0 0 0 0 3.8850 5.6910 -0.5125 C 0 0 0 0 0 0 2.8449 5.1641 0.1322 N 0 0 0 0 0 0 4.5526 4.8636 -1.3169 N 0 0 0 0 0 0 -0.0060 0.9993 -2.1047 H 0 0 0 0 0 0 -1.5919 1.0244 -1.3468 H 0 0 0 0 0 0 -0.6244 2.4943 -1.4118 H 0 0 0 0 0 0 0.0844 -0.0569 0.1403 H 0 0 0 0 0 0 1.1127 1.3232 0.0926 H 0 0 0 0 0 0 -0.3941 -0.7615 2.4377 H 0 0 0 0 0 0 -2.1812 -2.2367 3.3066 H 0 0 0 0 0 0 -4.5666 -1.5614 3.1003 H 0 0 0 0 0 0 -5.1616 0.5835 2.0203 H 0 0 0 0 0 0 -2.9573 2.6371 0.0241 H 0 0 0 0 0 0 -4.5832 2.4475 0.6671 H 0 0 0 0 0 0 -3.3609 3.2899 1.6182 H 0 0 0 0 0 0 1.7186 3.1565 1.4656 H 0 0 0 0 0 0 0.6582 3.6494 0.1468 H 0 0 0 0 0 0 5.1092 7.4387 -0.8983 H 0 0 0 0 0 0 5.3813 5.1409 -1.8177 H 0 0 0 0 0 0 4.2778 3.8954 -1.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02792937 > -117.141 > 9.33121e-05 > 1 > ZINC02792937-1142 $$$$ ZINC02792937 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.5758 1.4144 -1.2731 C 0 0 0 0 0 0 0.0628 1.0312 0.0718 C 0 0 0 0 0 0 -0.6905 1.5806 1.2129 N 0 0 0 0 0 0 -1.7507 0.7697 1.7187 C 0 0 0 0 0 0 -1.4264 -0.4612 2.3335 C 0 0 0 0 0 0 -2.4392 -1.3018 2.8309 C 0 0 0 0 0 0 -3.7875 -0.9201 2.7146 C 0 0 0 0 0 0 -4.1219 0.3006 2.0997 C 0 0 0 0 0 0 -3.1146 1.1504 1.5950 C 0 0 0 0 0 0 -3.5266 2.4562 0.9349 C 0 0 0 0 0 0 -0.3518 2.7458 1.8315 C 0 0 0 0 0 0 -0.9027 3.1279 2.8658 O 0 0 0 0 0 0 0.7587 3.6155 1.2301 C 0 0 0 0 0 0 0.7820 5.3383 1.8174 S 0 0 0 0 0 0 2.1799 5.9920 0.9360 C 0 0 0 0 0 0 2.4386 7.2719 1.1555 N 0 0 0 0 0 0 4.5248 9.4064 0.2295 H 0 0 0 0 0 0 3.4820 7.7953 0.5061 C 0 0 0 0 0 0 3.7733 9.1090 0.7117 O 0 0 0 0 0 0 4.2654 7.0277 -0.3673 C 0 0 0 0 0 0 3.8850 5.6910 -0.5125 C 0 0 0 0 0 0 2.8449 5.1641 0.1322 N 0 0 0 0 0 0 4.5526 4.8636 -1.3169 N 0 0 0 0 0 0 -0.0060 0.9993 -2.1047 H 0 0 0 0 0 0 -1.5919 1.0244 -1.3468 H 0 0 0 0 0 0 -0.6244 2.4943 -1.4118 H 0 0 0 0 0 0 0.0844 -0.0569 0.1403 H 0 0 0 0 0 0 1.1127 1.3232 0.0926 H 0 0 0 0 0 0 -0.3941 -0.7615 2.4377 H 0 0 0 0 0 0 -2.1812 -2.2367 3.3066 H 0 0 0 0 0 0 -4.5666 -1.5614 3.1003 H 0 0 0 0 0 0 -5.1616 0.5835 2.0203 H 0 0 0 0 0 0 -2.9573 2.6371 0.0241 H 0 0 0 0 0 0 -4.5832 2.4475 0.6671 H 0 0 0 0 0 0 -3.3609 3.2899 1.6182 H 0 0 0 0 0 0 1.7186 3.1565 1.4656 H 0 0 0 0 0 0 0.6582 3.6494 0.1468 H 0 0 0 0 0 0 5.1092 7.4387 -0.8983 H 0 0 0 0 0 0 5.3813 5.1409 -1.8177 H 0 0 0 0 0 0 4.2778 3.8954 -1.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02792937 > -117.141 > 9.33121e-05 > 1 > ZINC02792937-1143 $$$$ ZINC02795765 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.9932 1.6047 -0.0223 C 0 0 0 0 0 0 4.6067 1.0162 -0.0517 C 0 0 0 0 0 0 4.3961 -0.3394 0.0188 C 0 0 0 0 0 0 2.7032 -0.7262 0.0366 S 0 0 0 0 0 0 2.2454 0.9598 -0.0615 C 0 0 0 0 0 0 3.3717 1.7600 -0.1397 C 0 0 0 0 0 0 3.2646 3.2529 -0.2666 C 0 0 0 0 0 0 2.3541 3.9102 0.2321 O 0 0 0 0 0 0 4.1593 3.8308 -1.0579 N 0 0 0 0 0 0 0.9587 1.4047 -0.0286 N 0 0 0 0 0 0 -0.2014 0.7577 -0.2700 C 0 0 0 0 0 0 -0.2250 -0.4251 -0.6038 O 0 0 0 0 0 0 -1.3970 1.6053 -0.0977 C 0 0 0 0 0 0 -1.2790 2.9574 -0.1711 C 0 0 0 0 0 0 -2.4169 3.8551 -0.0406 C 0 0 0 0 0 0 -2.2810 5.2573 -0.0897 C 0 0 0 0 0 0 -3.4204 6.0748 0.0443 C 0 0 0 0 0 0 -4.6889 5.4895 0.2279 C 0 0 0 0 0 0 -4.8171 4.0871 0.2788 C 0 0 0 0 0 0 -3.6793 3.2666 0.1453 C 0 0 0 0 0 0 -3.8195 1.9009 0.2030 O 0 0 0 0 0 0 -2.7697 1.0174 0.1080 C 0 0 0 0 0 0 -2.9939 -0.1875 0.2075 O 0 0 0 0 0 0 5.4099 -1.4345 0.0945 C 0 0 0 0 0 0 6.7028 0.9442 0.4762 H 0 0 0 0 0 0 6.3707 1.7824 -1.0290 H 0 0 0 0 0 0 6.0215 2.5472 0.5250 H 0 0 0 0 0 0 4.8470 3.2600 -1.5208 H 0 0 0 0 0 0 4.0980 4.8244 -1.2078 H 0 0 0 0 0 0 0.8711 2.3839 0.2051 H 0 0 0 0 0 0 -0.3369 3.4500 -0.3591 H 0 0 0 0 0 0 -1.3092 5.7091 -0.2282 H 0 0 0 0 0 0 -3.3216 7.1504 0.0073 H 0 0 0 0 0 0 -5.5640 6.1149 0.3313 H 0 0 0 0 0 0 -5.7890 3.6374 0.4218 H 0 0 0 0 0 0 5.9176 -1.4267 1.0592 H 0 0 0 0 0 0 4.9424 -2.4123 -0.0269 H 0 0 0 0 0 0 6.1605 -1.3277 -0.6886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC02795765 > 12.6525 > 6.20797e-05 > 1 > ZINC02795765-1144 $$$$ ZINC02800860 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -9.0235 -1.1277 -0.3540 C 0 0 0 0 0 0 -8.6812 -2.5241 -0.5595 N 0 0 0 0 0 0 -7.4554 -3.1727 -0.5997 C 0 0 0 0 0 0 -7.6768 -4.5085 -0.7744 C 0 0 0 0 0 0 -9.0940 -4.5934 -0.8550 C 0 0 0 0 0 0 -9.6848 -3.4117 -0.7335 N 0 0 0 0 0 0 -6.1005 -2.5768 -0.4712 C 0 0 0 0 0 0 -5.1435 -3.2858 -0.1604 O 0 0 0 0 0 0 -5.9948 -1.2788 -0.8037 N 0 0 0 0 0 0 -4.8607 -0.4244 -0.7595 C 0 0 0 0 0 0 -4.9131 0.7640 -1.5172 C 0 0 0 0 0 0 -3.8332 1.6676 -1.5061 C 0 0 0 0 0 0 -2.6798 1.4037 -0.7363 C 0 0 0 0 0 0 -2.6383 0.2236 0.0383 C 0 0 0 0 0 0 -3.7161 -0.6825 0.0310 C 0 0 0 0 0 0 -1.5498 2.3513 -0.7197 C 0 0 0 0 0 0 -1.7402 3.6845 -0.7128 C 0 0 0 0 0 0 -0.3011 1.7517 -0.7675 N 0 0 0 0 0 0 0.8903 2.4712 -0.8417 N 0 0 0 0 0 0 2.1061 1.9073 -1.1850 C 0 0 0 0 0 0 3.1695 2.5152 -1.2539 O 0 0 0 0 0 0 1.9585 0.5916 -1.4319 O 0 0 0 0 0 0 3.0968 -0.1662 -1.8038 C 0 0 0 0 0 0 -8.8314 -0.5602 -1.2643 H 0 0 0 0 0 0 -10.0814 -1.0327 -0.1037 H 0 0 0 0 0 0 -8.4412 -0.7160 0.4707 H 0 0 0 0 0 0 -6.9371 -5.2931 -0.8364 H 0 0 0 0 0 0 -9.7090 -5.4709 -0.9967 H 0 0 0 0 0 0 -6.8390 -0.8756 -1.1737 H 0 0 0 0 0 0 -5.7771 0.9931 -2.1237 H 0 0 0 0 0 0 -3.8888 2.5638 -2.1065 H 0 0 0 0 0 0 -1.7808 0.0109 0.6600 H 0 0 0 0 0 0 -3.6441 -1.5647 0.6499 H 0 0 0 0 0 0 -2.7357 4.1037 -0.6883 H 0 0 0 0 0 0 -0.9222 4.3880 -0.7275 H 0 0 0 0 0 0 -0.2180 0.7570 -0.9436 H 0 0 0 0 0 0 0.8562 3.4537 -0.6176 H 0 0 0 0 0 0 3.5352 0.2200 -2.7250 H 0 0 0 0 0 0 3.8548 -0.1369 -1.0199 H 0 0 0 0 0 0 2.8155 -1.2060 -1.9687 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 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 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02800860 > -9.4267 > 9.21063e-05 > 1 > ZINC02800860-1145 $$$$ ZINC02811392 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.5334 1.0968 -0.3450 C 0 0 0 0 0 0 -6.2939 1.9880 -0.1886 C 0 0 0 0 0 0 -4.9897 1.1775 -0.0625 C 0 0 0 0 0 0 -3.7362 2.0535 0.0404 C 0 0 0 0 0 0 -3.8295 3.2163 0.4281 O 0 0 0 0 0 0 -2.5809 1.4540 -0.2954 N 0 0 0 0 0 0 -1.2618 1.9861 -0.3154 C 0 0 0 0 0 0 -0.9749 3.3701 -0.3797 C 0 0 0 0 0 0 0.3592 3.8156 -0.4120 C 0 0 0 0 0 0 1.4175 2.8887 -0.3932 C 0 0 0 0 0 0 1.1517 1.5043 -0.3526 C 0 0 0 0 0 0 -0.1939 1.0630 -0.3075 C 0 0 0 0 0 0 2.2703 0.6262 -0.3255 N 0 0 0 0 0 0 2.3258 -0.6920 -0.5808 C 0 0 0 0 0 0 1.3881 -1.3699 -0.9966 O 0 0 0 0 0 0 3.6908 -1.3014 -0.4257 C 0 0 0 0 0 0 4.5648 -0.8886 0.6068 C 0 0 0 0 0 0 5.8342 -1.4857 0.7463 C 0 0 0 0 0 0 6.2525 -2.5111 -0.1337 C 0 0 0 0 0 0 5.3685 -2.9311 -1.1541 C 0 0 0 0 0 0 4.0987 -2.3360 -1.2947 C 0 0 0 0 0 0 7.5839 -3.1349 0.0146 N 0 3 0 0 0 0 7.8984 -4.0239 -0.7703 O 0 0 0 0 0 0 8.3143 -2.7316 0.9143 O 0 5 0 0 0 0 -7.4670 0.4780 -1.2403 H 0 0 0 0 0 0 -7.6559 0.4356 0.5134 H 0 0 0 0 0 0 -8.4371 1.7016 -0.4275 H 0 0 0 0 0 0 -6.4181 2.6226 0.6907 H 0 0 0 0 0 0 -6.2246 2.6644 -1.0421 H 0 0 0 0 0 0 -4.8908 0.5170 -0.9246 H 0 0 0 0 0 0 -5.0338 0.5421 0.8225 H 0 0 0 0 0 0 -2.6553 0.4755 -0.5230 H 0 0 0 0 0 0 -1.7624 4.1088 -0.4099 H 0 0 0 0 0 0 0.5677 4.8747 -0.4547 H 0 0 0 0 0 0 2.4332 3.2558 -0.4208 H 0 0 0 0 0 0 -0.4245 0.0101 -0.2527 H 0 0 0 0 0 0 3.1612 1.0499 -0.1262 H 0 0 0 0 0 0 4.2666 -0.1248 1.3110 H 0 0 0 0 0 0 6.4900 -1.1592 1.5412 H 0 0 0 0 0 0 5.6621 -3.7191 -1.8333 H 0 0 0 0 0 0 3.4318 -2.6762 -2.0758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02811392 > 23.284 > 7.34656e-05 > 1 > ZINC02811392-1146 $$$$ ZINC02812305 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.1613 13.4714 -0.1405 C 0 0 0 0 0 0 5.0349 12.2354 0.7656 C 0 0 0 0 0 0 5.4305 12.5672 2.2141 C 0 0 0 0 0 0 3.6066 11.6758 0.7137 C 0 0 0 0 0 0 2.6709 12.3786 1.0897 O 0 0 0 0 0 0 3.4822 10.4161 0.2629 N 0 0 0 0 0 0 2.3083 9.6313 0.0933 C 0 0 0 0 0 0 1.0088 10.1790 -0.0217 C 0 0 0 0 0 0 -0.1014 9.3343 -0.2044 C 0 0 0 0 0 0 0.0732 7.9407 -0.2862 C 0 0 0 0 0 0 1.3629 7.3773 -0.1964 C 0 0 0 0 0 0 2.4752 8.2328 -0.0002 C 0 0 0 0 0 0 1.4620 5.9606 -0.2775 N 0 0 0 0 0 0 2.5403 5.1925 -0.5077 C 0 0 0 0 0 0 3.6586 5.6135 -0.7962 O 0 0 0 0 0 0 2.2688 3.7158 -0.4972 C 0 0 0 0 0 0 1.3575 3.1461 0.4221 C 0 0 0 0 0 0 1.1322 1.7565 0.4269 C 0 0 0 0 0 0 1.8215 0.9269 -0.4784 C 0 0 0 0 0 0 2.7498 1.4738 -1.3945 C 0 0 0 0 0 0 2.9670 2.8714 -1.3892 C 0 0 0 0 0 0 3.4790 0.6008 -2.3382 N 0 3 0 0 0 0 3.2713 -0.6075 -2.2864 O 0 0 0 0 0 0 4.2537 1.1238 -3.1327 O 0 5 0 0 0 0 4.5183 14.2831 0.2039 H 0 0 0 0 0 0 6.1854 13.8442 -0.1586 H 0 0 0 0 0 0 4.8760 13.2403 -1.1676 H 0 0 0 0 0 0 5.7238 11.4755 0.3941 H 0 0 0 0 0 0 5.3368 11.6937 2.8604 H 0 0 0 0 0 0 6.4631 12.9113 2.2719 H 0 0 0 0 0 0 4.7953 13.3518 2.6287 H 0 0 0 0 0 0 4.3503 9.9474 0.0599 H 0 0 0 0 0 0 0.8401 11.2450 0.0224 H 0 0 0 0 0 0 -1.0901 9.7620 -0.2851 H 0 0 0 0 0 0 -0.7950 7.3137 -0.4288 H 0 0 0 0 0 0 3.4706 7.8267 0.0945 H 0 0 0 0 0 0 0.5987 5.4508 -0.1891 H 0 0 0 0 0 0 0.8373 3.7635 1.1410 H 0 0 0 0 0 0 0.4362 1.3227 1.1312 H 0 0 0 0 0 0 1.6423 -0.1390 -0.4637 H 0 0 0 0 0 0 3.6795 3.3045 -2.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC02812305 > 15.3216 > 0.000116083 > 1 > ZINC02812305-1147 $$$$ ZINC02815897 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6137 -2.2887 -3.2959 C 0 0 0 0 0 0 0.5808 -1.3723 -3.4622 C 0 0 0 0 0 0 0.5690 -0.3735 -4.4594 C 0 0 0 0 0 0 1.6787 0.4808 -4.6157 C 0 0 0 0 0 0 2.7979 0.3310 -3.7744 C 0 0 0 0 0 0 2.8170 -0.6638 -2.7776 C 0 0 0 0 0 0 1.7070 -1.5184 -2.6237 C 0 0 0 0 0 0 4.1835 1.4560 -3.9388 S 0 0 0 0 0 0 4.7433 1.3253 -5.2902 O 0 0 0 0 0 0 5.0447 1.3284 -2.7535 O 0 0 0 0 0 0 3.4411 3.0089 -3.8633 N 0 0 1 0 0 0 2.6500 3.2572 -2.7476 N 0 0 0 0 0 0 3.1974 3.7509 -1.5733 C 0 0 0 0 0 0 4.4535 4.1993 -1.3945 C 0 0 0 0 0 0 4.7679 4.7089 -0.0002 C 0 0 0 0 0 0 4.4995 3.5592 0.9935 C 0 0 0 0 0 0 3.0449 3.0383 0.8079 C 0 0 0 0 0 0 2.2970 3.8076 -0.3282 C 0 0 0 0 0 0 2.3017 5.3044 0.1206 C 0 0 0 0 0 0 3.7551 5.8311 0.3207 C 0 0 0 0 0 0 0.8886 3.2182 -0.5524 C 0 0 0 0 0 0 0.7404 1.8343 -0.8155 C 0 0 0 0 0 0 -0.5279 1.2717 -1.0508 C 0 0 0 0 0 0 -1.6742 2.0851 -1.0205 C 0 0 0 0 0 0 -1.5466 3.4603 -0.7546 C 0 0 0 0 0 0 -0.2763 4.0232 -0.5229 C 0 0 0 0 0 0 6.0904 5.1788 0.0978 O 0 0 0 0 0 0 -0.6780 -2.6692 -2.2760 H 0 0 0 0 0 0 -1.5420 -1.7603 -3.5155 H 0 0 0 0 0 0 -0.5334 -3.1385 -3.9744 H 0 0 0 0 0 0 -0.2888 -0.2579 -5.1067 H 0 0 0 0 0 0 1.6814 1.2520 -5.3723 H 0 0 0 0 0 0 3.6802 -0.7617 -2.1352 H 0 0 0 0 0 0 1.7249 -2.2825 -1.8594 H 0 0 0 0 0 0 4.1455 3.7294 -4.0129 H 0 0 0 0 0 0 1.6913 2.9278 -2.6844 H 0 0 0 0 0 0 5.2071 4.2214 -2.1667 H 0 0 0 0 0 0 5.2036 2.7427 0.8270 H 0 0 0 0 0 0 4.6519 3.8952 2.0201 H 0 0 0 0 0 0 2.4939 3.1260 1.7450 H 0 0 0 0 0 0 3.0953 1.9727 0.5877 H 0 0 0 0 0 0 1.8160 5.9235 -0.6343 H 0 0 0 0 0 0 1.7358 5.4302 1.0443 H 0 0 0 0 0 0 3.8924 6.1883 1.3421 H 0 0 0 0 0 0 3.9306 6.6897 -0.3290 H 0 0 0 0 0 0 1.6066 1.1901 -0.8536 H 0 0 0 0 0 0 -0.6191 0.2147 -1.2558 H 0 0 0 0 0 0 -2.6494 1.6554 -1.1987 H 0 0 0 0 0 0 -2.4260 4.0876 -0.7284 H 0 0 0 0 0 0 -0.2245 5.0827 -0.3258 H 0 0 0 0 0 0 6.6794 4.4482 -0.0200 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02815897 > 34.9402 > 0.000111355 > 1 > 11_R_8_12_35 > 11_R_8_12_35 > ZINC02815897-1148 $$$$ ZINC02817772 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -10.2204 3.6745 5.6080 C 0 0 0 0 0 0 -9.3288 4.5941 4.9956 O 0 0 0 0 0 0 -8.9309 4.3479 3.6998 C 0 0 0 0 0 0 -8.0550 5.2822 3.1130 C 0 0 0 0 0 0 -7.5948 5.1116 1.7936 C 0 0 0 0 0 0 -8.0079 3.9961 1.0382 C 0 0 0 0 0 0 -8.8839 3.0554 1.6164 C 0 0 0 0 0 0 -9.3437 3.2275 2.9365 C 0 0 0 0 0 0 -7.4961 3.7981 -0.3818 C 0 0 0 0 0 0 -6.2235 3.0415 -0.4322 N 0 0 0 0 0 0 -5.0497 3.7314 -0.3311 C 0 0 0 0 0 0 -5.0464 4.9679 -0.3086 O 0 0 0 0 0 0 -3.7948 2.9565 -0.2733 C 0 0 0 0 0 0 -2.6128 3.6228 -0.1848 C 0 0 0 0 0 0 -1.2301 3.1144 -0.1869 C 0 0 0 0 0 0 -0.7443 2.2636 -1.2073 C 0 0 0 0 0 0 0.5901 1.8094 -1.1905 C 0 0 0 0 0 0 1.4520 2.2184 -0.1556 C 0 0 0 0 0 0 0.9796 3.0775 0.8480 C 0 0 0 0 0 0 -0.3517 3.5301 0.8366 C 0 0 0 0 0 0 1.8547 3.4487 1.8183 O 0 0 0 0 0 0 2.7528 1.8043 -0.0971 O 0 0 0 0 0 0 -3.9218 1.4896 -0.2730 C 0 0 0 0 0 0 -2.9960 0.6867 -0.1868 O 0 0 0 0 0 0 -5.1585 0.9968 -0.3746 N 0 0 0 0 0 0 -6.3015 1.6842 -0.4501 C 0 0 0 0 0 0 -7.3583 1.0617 -0.5373 O 0 0 0 0 0 0 -11.1654 3.6146 5.0663 H 0 0 0 0 0 0 -9.7797 2.6792 5.6789 H 0 0 0 0 0 0 -10.4423 4.0092 6.6212 H 0 0 0 0 0 0 -7.7332 6.1404 3.6846 H 0 0 0 0 0 0 -6.9219 5.8417 1.3661 H 0 0 0 0 0 0 -9.2062 2.1932 1.0496 H 0 0 0 0 0 0 -10.0127 2.4836 3.3402 H 0 0 0 0 0 0 -7.4045 4.7743 -0.8617 H 0 0 0 0 0 0 -8.2733 3.3054 -0.9696 H 0 0 0 0 0 0 -2.6485 4.7036 -0.1724 H 0 0 0 0 0 0 -1.3974 1.9455 -2.0065 H 0 0 0 0 0 0 0.9361 1.1510 -1.9730 H 0 0 0 0 0 0 -0.6932 4.1915 1.6196 H 0 0 0 0 0 0 2.6695 3.0096 1.6015 H 0 0 0 0 0 0 2.9797 1.2026 -0.7896 H 0 0 0 0 0 0 -5.2411 -0.0072 -0.3765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 M END > ZINC02817772 > -43.5513 > 8.1628e-05 > 1 > ZINC02817772-1149 $$$$ ZINC02831043 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.9924 -7.5904 0.0267 C 0 0 0 0 0 0 -7.1226 -6.6938 0.5593 C 0 0 0 0 0 0 -7.5170 -7.0915 1.9915 C 0 0 0 0 0 0 -6.7048 -5.2180 0.5074 C 0 0 0 0 0 0 -5.7368 -4.8406 1.1641 O 0 0 0 0 0 0 -7.4632 -4.4128 -0.2550 N 0 0 0 0 0 0 -7.2996 -3.0240 -0.4996 C 0 0 0 0 0 0 -8.4522 -2.2688 -0.8005 C 0 0 0 0 0 0 -8.3494 -0.8925 -1.0771 C 0 0 0 0 0 0 -7.0913 -0.2610 -1.0616 C 0 0 0 0 0 0 -5.9258 -1.0063 -0.7686 C 0 0 0 0 0 0 -6.0357 -2.3884 -0.5050 C 0 0 0 0 0 0 -4.5728 -0.3592 -0.7762 C 0 0 0 0 0 0 -3.5936 -0.9596 -1.2110 O 0 0 0 0 0 0 -4.5405 0.8616 -0.2218 N 0 0 0 0 0 0 -3.4546 1.7615 -0.0532 C 0 0 0 0 0 0 -2.1744 1.6047 -0.6407 C 0 0 0 0 0 0 -1.1544 2.5602 -0.4170 C 0 0 0 0 0 0 -1.4338 3.6800 0.4015 C 0 0 0 0 0 0 -2.7073 3.8453 0.9792 C 0 0 0 0 0 0 -3.7124 2.8901 0.7484 C 0 0 0 0 0 0 -4.9400 3.0548 1.2970 F 0 0 0 0 0 0 0.1800 2.3957 -1.0306 N 0 3 0 0 0 0 0.3659 1.4379 -1.7730 O 0 0 0 0 0 0 1.0392 3.2325 -0.7721 O 0 5 0 0 0 0 -5.1008 -7.5175 0.6516 H 0 0 0 0 0 0 -6.2962 -8.6369 0.0028 H 0 0 0 0 0 0 -5.7058 -7.3063 -0.9867 H 0 0 0 0 0 0 -7.9933 -6.8353 -0.0821 H 0 0 0 0 0 0 -7.8698 -8.1220 2.0319 H 0 0 0 0 0 0 -6.6700 -7.0037 2.6742 H 0 0 0 0 0 0 -8.3142 -6.4536 2.3749 H 0 0 0 0 0 0 -8.2824 -4.8390 -0.6549 H 0 0 0 0 0 0 -9.4258 -2.7364 -0.8163 H 0 0 0 0 0 0 -9.2376 -0.3220 -1.3076 H 0 0 0 0 0 0 -7.0284 0.7922 -1.2959 H 0 0 0 0 0 0 -5.1332 -2.9516 -0.3093 H 0 0 0 0 0 0 -5.4117 1.1671 0.1856 H 0 0 0 0 0 0 -1.9505 0.7578 -1.2717 H 0 0 0 0 0 0 -0.6684 4.4208 0.5851 H 0 0 0 0 0 0 -2.9169 4.7046 1.5992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02831043 > -1.77435 > 7.18347e-05 > 1 > ZINC02831043-1150 $$$$ ZINC02838937 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.7639 14.3324 0.4963 C 0 0 0 0 0 0 8.6498 13.2907 0.6549 C 0 0 0 0 0 0 9.1393 11.8587 0.3914 C 0 0 0 0 0 0 8.0282 10.8143 0.5491 C 0 0 0 0 0 0 8.5793 9.5323 0.2862 O 0 0 0 0 0 0 7.7536 8.4331 0.3763 C 0 0 0 0 0 0 8.3383 7.1760 0.1293 C 0 0 0 0 0 0 7.5718 5.9966 0.1985 C 0 0 0 0 0 0 6.1961 6.0545 0.5053 C 0 0 0 0 0 0 5.6070 7.3124 0.7711 C 0 0 0 0 0 0 6.3761 8.4915 0.7032 C 0 0 0 0 0 0 5.3949 4.7864 0.5859 C 0 0 0 0 0 0 5.9185 3.7408 0.9651 O 0 0 0 0 0 0 4.1355 4.8967 0.1308 N 0 0 0 0 0 0 3.1047 3.9204 0.0782 C 0 0 0 0 0 0 3.1131 2.7261 0.8634 C 0 0 0 0 0 0 2.0525 1.7909 0.7882 C 0 0 0 0 0 0 0.9963 2.0953 -0.0828 C 0 0 0 0 0 0 0.9769 3.2456 -0.8315 C 0 0 0 0 0 0 2.0102 4.1933 -0.7816 C 0 0 0 0 0 0 -0.2773 3.2353 -1.6218 C 0 0 0 0 0 0 -0.6483 4.1026 -2.4071 O 0 0 0 0 0 0 -0.9073 2.0939 -1.2930 N 0 0 0 0 0 0 -0.2464 1.3449 -0.3928 C 0 0 0 0 0 0 -0.5877 0.2669 0.0840 O 0 0 0 0 0 0 9.3879 15.3376 0.6892 H 0 0 0 0 0 0 10.5819 14.1458 1.1930 H 0 0 0 0 0 0 10.1753 14.3210 -0.5136 H 0 0 0 0 0 0 7.8340 13.5303 -0.0284 H 0 0 0 0 0 0 8.2371 13.3567 1.6625 H 0 0 0 0 0 0 9.9547 11.6177 1.0746 H 0 0 0 0 0 0 9.5522 11.7911 -0.6159 H 0 0 0 0 0 0 7.2181 11.0276 -0.1502 H 0 0 0 0 0 0 7.6265 10.8518 1.5630 H 0 0 0 0 0 0 9.3898 7.1170 -0.1118 H 0 0 0 0 0 0 8.0427 5.0408 0.0136 H 0 0 0 0 0 0 4.5646 7.3857 1.0451 H 0 0 0 0 0 0 5.8867 9.4300 0.9135 H 0 0 0 0 0 0 3.9205 5.7946 -0.2698 H 0 0 0 0 0 0 3.9266 2.5078 1.5397 H 0 0 0 0 0 0 2.0515 0.8831 1.3751 H 0 0 0 0 0 0 1.9573 5.0860 -1.3888 H 0 0 0 0 0 0 -1.7915 1.8243 -1.6827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC02838937 > 6.62468 > 0.000110199 > 1 > ZINC02838937-1151 $$$$ ZINC02841894 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -1.1113 0.9077 2.6530 C 0 0 0 0 0 0 -1.8437 1.6615 1.5547 C 0 0 0 0 0 0 -3.1803 2.0555 1.7767 C 0 0 0 0 0 0 -3.8931 2.7521 0.7846 C 0 0 0 0 0 0 -3.2740 3.0545 -0.4405 C 0 0 0 0 0 0 -1.9418 2.6655 -0.6724 C 0 0 0 0 0 0 -1.2096 1.9765 0.3263 C 0 0 0 0 0 0 0.1301 1.5377 0.1333 N 0 0 0 0 0 0 1.0518 2.0114 -0.7276 C 0 0 0 0 0 0 0.9150 3.0274 -1.4079 O 0 0 0 0 0 0 2.3851 1.3016 -0.7436 C 0 0 0 0 0 0 2.4354 -0.1050 -0.5782 C 0 0 0 0 0 0 3.6626 -0.8055 -0.6028 C 0 0 0 0 0 0 4.8411 -0.0372 -0.7885 C 0 0 0 0 0 0 3.6086 1.9925 -0.9855 C 0 0 0 0 0 0 3.6882 3.3166 -1.2118 N 0 0 0 0 0 0 6.4904 -0.6590 -0.8148 S 0 0 0 0 0 0 6.8632 -1.1234 0.8984 C 0 0 0 0 0 0 8.3008 -1.5673 1.0528 C 0 0 0 0 0 0 9.2322 -0.8989 1.7502 C 0 0 0 0 0 0 3.6207 -2.2942 -0.3645 C 0 0 0 0 0 0 2.7433 -2.7655 0.3470 O 0 0 0 0 0 0 4.4761 -3.0849 -1.0046 N 0 0 0 0 0 0 -0.2004 1.4330 2.9408 H 0 0 0 0 0 0 -1.7302 0.8132 3.5465 H 0 0 0 0 0 0 -0.8542 -0.0993 2.3237 H 0 0 0 0 0 0 -3.6728 1.8256 2.7111 H 0 0 0 0 0 0 -4.9172 3.0502 0.9618 H 0 0 0 0 0 0 -3.8247 3.5825 -1.2061 H 0 0 0 0 0 0 -1.5106 2.9028 -1.6333 H 0 0 0 0 0 0 0.4127 0.8152 0.7748 H 0 0 0 0 0 0 1.5242 -0.6708 -0.4359 H 0 0 0 0 0 0 2.8180 3.8192 -1.3839 H 0 0 0 0 0 0 4.5175 3.7727 -1.5624 H 0 0 0 0 0 0 6.6664 -0.2689 1.5474 H 0 0 0 0 0 0 6.2048 -1.9308 1.2200 H 0 0 0 0 0 0 8.5770 -2.4864 0.5543 H 0 0 0 0 0 0 9.0055 0.0247 2.2627 H 0 0 0 0 0 0 10.2453 -1.2701 1.8191 H 0 0 0 0 0 0 5.2168 -2.7174 -1.5854 H 0 0 0 0 0 0 4.3941 -4.0816 -0.8578 H 0 0 0 0 0 0 4.7684 1.2958 -0.9830 N 0 3 0 0 0 0 5.6629 1.7689 -1.1281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 17 1 0 0 0 14 42 2 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 33 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 19 20 2 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC02841894 > 18.2108 > 7.20919e-05 > 1 > ZINC02841894-1152 $$$$ ZINC02842257 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.9629 -1.4293 -1.4906 C 0 0 0 0 0 0 0.3256 -0.7749 -1.0360 C 0 0 0 0 0 0 0.2853 0.4285 -0.2996 C 0 0 0 0 0 0 1.4836 1.0375 0.1232 C 0 0 0 0 0 0 2.7195 0.4437 -0.1982 C 0 0 0 0 0 0 2.7665 -0.7619 -0.9252 C 0 0 0 0 0 0 1.5673 -1.3694 -1.3476 C 0 0 0 0 0 0 4.2460 1.2288 0.3243 S 0 0 0 0 0 0 3.9802 2.0288 1.5275 O 0 0 0 0 0 0 5.3254 0.2314 0.3132 O 0 0 0 0 0 0 4.5831 2.3430 -0.9539 N 0 0 2 0 0 0 3.7541 3.5472 -1.0783 C 0 0 0 0 0 0 3.2236 3.5153 -2.5080 C 0 0 0 0 0 0 4.3627 2.8616 -3.2801 C 0 0 0 0 0 0 4.9610 1.8397 -2.2938 C 0 0 1 0 0 0 4.4677 0.8817 -2.4555 H 0 0 0 0 0 0 6.4661 1.6104 -2.5264 C 0 0 0 0 0 0 6.9205 1.7114 -3.6651 O 0 0 0 0 0 0 7.1941 1.2830 -1.4480 N 0 0 0 0 0 0 8.5826 1.0156 -1.3288 C 0 0 0 0 0 0 9.0074 0.3378 -0.1668 C 0 0 0 0 0 0 10.3706 0.0484 0.0329 C 0 0 0 0 0 0 11.3224 0.4413 -0.9251 C 0 0 0 0 0 0 10.9105 1.1286 -2.0830 C 0 0 0 0 0 0 9.5471 1.4188 -2.2837 C 0 0 0 0 0 0 12.6393 0.1554 -0.7218 O 0 0 0 0 0 0 -1.2439 -1.0634 -2.4784 H 0 0 0 0 0 0 -0.8524 -2.5128 -1.5445 H 0 0 0 0 0 0 -1.7773 -1.2106 -0.7990 H 0 0 0 0 0 0 -0.6622 0.8862 -0.0525 H 0 0 0 0 0 0 1.4630 1.9534 0.6956 H 0 0 0 0 0 0 3.7207 -1.2144 -1.1537 H 0 0 0 0 0 0 1.6054 -2.2935 -1.9072 H 0 0 0 0 0 0 2.9544 3.5736 -0.3373 H 0 0 0 0 0 0 4.3844 4.4226 -0.9147 H 0 0 0 0 0 0 2.3299 2.8916 -2.5605 H 0 0 0 0 0 0 2.9675 4.5055 -2.8867 H 0 0 0 0 0 0 4.0232 2.3928 -4.2042 H 0 0 0 0 0 0 5.1005 3.6199 -3.5507 H 0 0 0 0 0 0 6.6367 1.1264 -0.6134 H 0 0 0 0 0 0 8.2888 0.0293 0.5793 H 0 0 0 0 0 0 10.6859 -0.4754 0.9234 H 0 0 0 0 0 0 11.6286 1.4425 -2.8254 H 0 0 0 0 0 0 9.2647 1.9581 -3.1750 H 0 0 0 0 0 0 13.2023 0.4532 -1.4190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC02842257 > 15_S_11_17_14_16 > -16.9599 > 0.000111797 > 1 > 11_R_8_15_12 > 15_S_11_17_14_16 > 11_R_8_15_12 > 15_S_11_17_14_16 > ZINC02842257-1153 $$$$ ZINC02849038 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2196 -2.8863 0.1270 C 0 0 0 0 0 0 0.6239 -2.1082 1.2293 C 0 0 0 0 0 0 0.5187 -0.7046 1.1777 C 0 0 0 0 0 0 0.0082 -0.0754 0.0214 C 0 0 0 0 0 0 -0.3951 -0.8578 -1.0824 C 0 0 0 0 0 0 -0.2901 -2.2613 -1.0278 C 0 0 0 0 0 0 -0.0891 1.3338 -0.0313 N 0 0 0 0 0 0 0.9084 2.2289 -0.0369 C 0 0 0 0 0 0 0.4688 3.4843 -0.0838 N 0 0 0 0 0 0 -0.9188 3.3866 -0.1114 N 0 0 0 0 0 0 -1.2084 2.0768 -0.0769 C 0 0 0 0 0 0 -2.8363 1.3970 -0.0804 S 0 0 0 0 0 0 -3.7853 2.9526 -0.1486 C 0 0 0 0 0 0 -5.3060 2.7891 -0.2012 C 0 0 0 0 0 0 -5.7702 1.6544 -0.3353 O 0 0 0 0 0 0 -6.1258 3.8666 -0.0978 N 0 0 0 0 0 0 -7.5840 3.6684 -0.0461 C 0 0 0 0 0 0 -8.2060 5.0575 0.1952 C 0 0 0 0 0 0 -7.0138 5.9673 0.1793 C 0 0 0 0 0 0 -5.8257 5.2575 0.0059 C 0 0 0 0 0 0 -4.5970 5.9591 -0.0588 C 0 0 0 0 0 0 -4.6060 7.3650 0.0727 C 0 0 0 0 0 0 -5.8180 8.0658 0.2588 C 0 0 0 0 0 0 -7.0401 7.3662 0.3108 C 0 0 0 0 0 0 2.2396 1.8608 -0.0057 N 0 0 0 0 0 0 0.2965 -3.9637 0.1684 H 0 0 0 0 0 0 1.0110 -2.5885 2.1164 H 0 0 0 0 0 0 0.8275 -0.1126 2.0278 H 0 0 0 0 0 0 -0.7912 -0.3859 -1.9704 H 0 0 0 0 0 0 -0.6049 -2.8585 -1.8716 H 0 0 0 0 0 0 -3.5265 3.5299 0.7386 H 0 0 0 0 0 0 -3.4714 3.4962 -1.0393 H 0 0 0 0 0 0 -7.9314 3.2463 -0.9905 H 0 0 0 0 0 0 -7.8561 2.9741 0.7508 H 0 0 0 0 0 0 -8.7097 5.1131 1.1608 H 0 0 0 0 0 0 -8.9127 5.3304 -0.5892 H 0 0 0 0 0 0 -3.6412 5.4882 -0.2114 H 0 0 0 0 0 0 -3.6746 7.9111 0.0270 H 0 0 0 0 0 0 -5.8085 9.1418 0.3565 H 0 0 0 0 0 0 -7.9730 7.8943 0.4459 H 0 0 0 0 0 0 2.5275 0.8953 -0.0437 H 0 0 0 0 0 0 2.9553 2.5695 -0.0634 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02849038 > 34.1426 > 7.62539e-05 > 1 > ZINC02849038-1154 $$$$ ZINC02855742 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 11.5622 4.0375 4.7584 C 0 0 0 0 0 0 10.9455 2.7183 4.3183 C 0 0 0 0 0 0 9.7064 2.7562 3.6430 C 0 0 0 0 0 0 9.0726 1.5684 3.2347 C 0 0 0 0 0 0 9.6663 0.3169 3.5086 C 0 0 0 0 0 0 10.9140 0.2808 4.1664 C 0 0 0 0 0 0 11.5701 1.4643 4.5753 C 0 0 0 0 0 0 12.8762 1.3459 5.2591 N 0 3 0 0 0 0 13.0315 0.3971 6.0211 O 0 0 0 0 0 0 13.7463 2.1767 5.0208 O 0 5 0 0 0 0 9.0206 -0.9658 3.0727 C 0 0 0 0 0 0 9.6915 -1.9516 2.7760 O 0 0 0 0 0 0 7.6847 -0.9893 3.1100 N 0 0 0 0 0 0 7.0083 -2.2045 2.8825 N 0 0 0 0 0 0 5.7360 -2.3660 2.4595 C 0 0 0 0 0 0 5.0315 -3.8684 2.4802 S 0 0 0 0 0 0 5.2030 -1.1940 2.0199 N 0 0 0 0 0 0 3.8770 -0.9199 1.5892 C 0 0 0 0 0 0 2.7395 -1.3211 2.3443 C 0 0 0 0 0 0 1.4336 -0.9892 1.9177 C 0 0 0 0 0 0 1.3007 -0.2395 0.7393 C 0 0 0 0 0 0 2.4001 0.1698 0.0145 C 0 0 0 0 0 0 3.7079 -0.1465 0.4152 C 0 0 0 0 0 0 1.9928 0.8822 -1.0666 O 0 0 0 0 0 0 0.5888 0.8952 -1.0106 C 0 0 0 0 0 0 0.1684 0.2011 0.1359 O 0 0 0 0 0 0 12.4153 4.2885 4.1269 H 0 0 0 0 0 0 10.8458 4.8567 4.6923 H 0 0 0 0 0 0 11.9023 3.9835 5.7932 H 0 0 0 0 0 0 9.2338 3.7052 3.4308 H 0 0 0 0 0 0 8.1348 1.6345 2.7024 H 0 0 0 0 0 0 11.3854 -0.6741 4.3581 H 0 0 0 0 0 0 7.1016 -0.2777 3.5228 H 0 0 0 0 0 0 7.5945 -2.9966 3.1254 H 0 0 0 0 0 0 5.8728 -0.4675 1.8307 H 0 0 0 0 0 0 2.8604 -1.8903 3.2547 H 0 0 0 0 0 0 0.5651 -1.3000 2.4791 H 0 0 0 0 0 0 4.5491 0.1870 -0.1735 H 0 0 0 0 0 0 0.1831 0.4101 -1.8994 H 0 0 0 0 0 0 0.2318 1.9248 -0.9674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02855742 > 19.1449 > 6.39168e-05 > 1 > ZINC02855742-1155 $$$$ ZINC02861066 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 11.2008 -6.1801 0.4589 C 0 0 0 0 0 0 11.0297 -5.2606 1.5123 C 0 0 0 0 0 0 9.8287 -4.5332 1.6301 C 0 0 0 0 0 0 8.7897 -4.7199 0.6956 C 0 0 0 0 0 0 8.9663 -5.6458 -0.3614 C 0 0 0 0 0 0 10.1686 -6.3740 -0.4797 C 0 0 0 0 0 0 7.8412 -5.8216 -1.3374 C 0 0 0 0 0 0 7.9053 -6.6012 -2.2858 O 0 0 0 0 0 0 6.7590 -5.0662 -1.1028 N 0 0 0 0 0 0 5.9903 -5.1733 -1.7421 H 0 0 0 0 0 0 6.6524 -4.1693 -0.0384 C 0 0 0 0 0 0 7.6005 -3.9839 0.8308 N 0 0 0 0 0 0 5.0359 -3.3541 -0.0999 S 0 0 0 0 0 0 5.1384 -2.3065 1.3853 C 0 0 0 0 0 0 3.8989 -1.4494 1.6321 C 0 0 0 0 0 0 3.5414 -1.2448 2.7887 O 0 0 0 0 0 0 3.2919 -0.9425 0.5429 N 0 0 0 0 0 0 2.1378 -0.1160 0.4421 C 0 0 0 0 0 0 1.2235 0.1003 1.5019 C 0 0 0 0 0 0 0.1001 0.9281 1.3143 C 0 0 0 0 0 0 -0.1304 1.5468 0.0725 C 0 0 0 0 0 0 0.7620 1.3098 -1.0039 C 0 0 0 0 0 0 1.8902 0.4907 -0.8084 C 0 0 0 0 0 0 0.5548 1.8723 -2.2432 O 0 0 0 0 0 0 -0.7589 2.3825 -2.4452 C 0 0 0 0 0 0 -1.1855 3.2056 -1.2196 C 0 0 0 0 0 0 -1.2287 2.3625 -0.0738 O 0 0 0 0 0 0 12.1225 -6.7371 0.3707 H 0 0 0 0 0 0 11.8210 -5.1123 2.2326 H 0 0 0 0 0 0 9.7069 -3.8306 2.4419 H 0 0 0 0 0 0 10.2966 -7.0795 -1.2888 H 0 0 0 0 0 0 6.0046 -1.6489 1.3070 H 0 0 0 0 0 0 5.3039 -2.9448 2.2545 H 0 0 0 0 0 0 3.7378 -1.1734 -0.3310 H 0 0 0 0 0 0 1.3556 -0.3576 2.4704 H 0 0 0 0 0 0 -0.5864 1.0951 2.1310 H 0 0 0 0 0 0 2.5620 0.3336 -1.6388 H 0 0 0 0 0 0 -0.7625 3.0042 -3.3406 H 0 0 0 0 0 0 -1.4533 1.5594 -2.6200 H 0 0 0 0 0 0 -0.4940 4.0315 -1.0465 H 0 0 0 0 0 0 -2.1734 3.6385 -1.3769 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02861066 > -17.2891 > 9.84716e-05 > 1 > ZINC02861066-1156 $$$$ ZINC02861066 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.8535 -6.4290 0.8309 C 0 0 0 0 0 0 10.4325 -5.6402 1.9205 C 0 0 0 0 0 0 9.3184 -4.7877 1.7899 C 0 0 0 0 0 0 8.6291 -4.7306 0.5616 C 0 0 0 0 0 0 9.0445 -5.5171 -0.5342 C 0 0 0 0 0 0 10.1619 -6.3691 -0.3959 C 0 0 0 0 0 0 8.2670 -5.4148 -1.8305 C 0 0 0 0 0 0 8.6211 -6.0955 -2.7925 O 0 0 0 0 0 0 7.1712 -4.5436 -1.8765 N 0 0 0 0 0 0 7.3096 -3.3911 1.1819 H 0 0 0 0 0 0 6.8569 -3.8563 -0.8190 C 0 0 0 0 0 0 7.5620 -3.9383 0.3773 N 0 0 0 0 0 0 5.4522 -2.6925 -0.7601 S 0 0 0 0 0 0 5.4465 -2.0605 0.9507 C 0 0 0 0 0 0 4.3352 -1.0585 1.2696 C 0 0 0 0 0 0 4.3423 -0.5219 2.3740 O 0 0 0 0 0 0 3.4199 -0.8241 0.3114 N 0 0 0 0 0 0 2.2931 0.0441 0.3175 C 0 0 0 0 0 0 1.7324 0.6026 1.4919 C 0 0 0 0 0 0 0.6086 1.4471 1.4110 C 0 0 0 0 0 0 0.0269 1.7424 0.1650 C 0 0 0 0 0 0 0.5617 1.1609 -1.0129 C 0 0 0 0 0 0 1.6925 0.3263 -0.9284 C 0 0 0 0 0 0 0.0024 1.4011 -2.2475 O 0 0 0 0 0 0 -1.3100 1.9506 -2.2017 C 0 0 0 0 0 0 -1.3526 3.0952 -1.1773 C 0 0 0 0 0 0 -1.0609 2.5836 0.1184 O 0 0 0 0 0 0 11.7085 -7.0818 0.9347 H 0 0 0 0 0 0 10.9667 -5.6904 2.8582 H 0 0 0 0 0 0 9.0085 -4.1896 2.6343 H 0 0 0 0 0 0 10.4906 -6.9767 -1.2271 H 0 0 0 0 0 0 6.3995 -1.5716 1.1546 H 0 0 0 0 0 0 5.3439 -2.8972 1.6423 H 0 0 0 0 0 0 3.5938 -1.3103 -0.5566 H 0 0 0 0 0 0 2.1414 0.3988 2.4698 H 0 0 0 0 0 0 0.1932 1.8767 2.3105 H 0 0 0 0 0 0 2.0901 -0.0972 -1.8388 H 0 0 0 0 0 0 -1.5739 2.3179 -3.1935 H 0 0 0 0 0 0 -2.0291 1.1718 -1.9432 H 0 0 0 0 0 0 -0.6365 3.8760 -1.4376 H 0 0 0 0 0 0 -2.3408 3.5549 -1.1612 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02861066 > -2.10988 > 0.000106293 > 1 > ZINC02861066-1157 $$$$ ZINC02861066 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 11.4792 -5.6559 0.4566 C 0 0 0 0 0 0 11.6587 -4.2614 0.4080 C 0 0 0 0 0 0 10.5385 -3.4145 0.3108 C 0 0 0 0 0 0 9.2319 -3.9364 0.2609 C 0 0 0 0 0 0 9.0622 -5.3422 0.3105 C 0 0 0 0 0 0 10.1819 -6.2012 0.4080 C 0 0 0 0 0 0 7.7336 -5.8060 0.2566 C 0 0 0 0 0 0 7.4489 -7.1390 0.2969 O 0 0 0 0 0 0 6.6990 -4.9633 0.1643 N 0 0 0 0 0 0 8.2208 -7.6715 0.3682 H 0 0 0 0 0 0 6.9848 -3.6709 0.1276 C 0 0 0 0 0 0 8.1811 -3.1104 0.1685 N 0 0 0 0 0 0 5.6295 -2.5279 -0.0026 S 0 0 0 0 0 0 4.1914 -3.6357 0.1964 C 0 0 0 0 0 0 2.8382 -2.9284 0.1975 C 0 0 0 0 0 0 1.8280 -3.5804 0.4494 O 0 0 0 0 0 0 2.8480 -1.6117 -0.0763 N 0 0 0 0 0 0 1.7770 -0.6790 -0.1488 C 0 0 0 0 0 0 0.4126 -1.0484 -0.2323 C 0 0 0 0 0 0 -0.5880 -0.0608 -0.3089 C 0 0 0 0 0 0 -0.2448 1.3032 -0.3075 C 0 0 0 0 0 0 1.1213 1.6818 -0.2568 C 0 0 0 0 0 0 2.1175 0.6908 -0.1686 C 0 0 0 0 0 0 1.4988 3.0054 -0.2836 O 0 0 0 0 0 0 0.4798 3.8985 -0.7200 C 0 0 0 0 0 0 -0.8395 3.5595 -0.0089 C 0 0 0 0 0 0 -1.2472 2.2441 -0.3674 O 0 0 0 0 0 0 12.3413 -6.3065 0.5312 H 0 0 0 0 0 0 12.6537 -3.8408 0.4451 H 0 0 0 0 0 0 10.6672 -2.3434 0.2730 H 0 0 0 0 0 0 10.0702 -7.2736 0.4465 H 0 0 0 0 0 0 4.2915 -4.1836 1.1338 H 0 0 0 0 0 0 4.1917 -4.3732 -0.6067 H 0 0 0 0 0 0 3.7787 -1.2388 -0.2043 H 0 0 0 0 0 0 0.1046 -2.0829 -0.2419 H 0 0 0 0 0 0 -1.6265 -0.3517 -0.3625 H 0 0 0 0 0 0 3.1513 0.9990 -0.1197 H 0 0 0 0 0 0 0.7838 4.9199 -0.4910 H 0 0 0 0 0 0 0.3656 3.8298 -1.8028 H 0 0 0 0 0 0 -0.7264 3.6306 1.0739 H 0 0 0 0 0 0 -1.6201 4.2626 -0.2996 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC02861066 > -111.302 > 0.000122992 > 1 > ZINC02861066-1158 $$$$ ZINC02861550 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.8336 3.9820 -1.5539 C 0 0 0 0 0 0 0.1659 3.1761 -0.5940 O 0 0 0 0 0 0 0.5550 1.8613 -0.4655 C 0 0 0 0 0 0 -0.0985 1.0960 0.5181 C 0 0 0 0 0 0 0.2304 -0.2577 0.7185 C 0 0 0 0 0 0 1.2304 -0.8809 -0.0639 C 0 0 0 0 0 0 1.8822 -0.1129 -1.0576 C 0 0 0 0 0 0 1.5524 1.2417 -1.2561 C 0 0 0 0 0 0 1.5582 -2.3790 0.1267 C 0 0 0 0 0 0 1.4826 -2.8027 1.6145 C 0 0 0 0 0 0 2.4621 -3.9671 1.8252 C 0 0 0 0 0 0 3.4295 -3.9338 0.6382 C 0 0 0 0 0 0 3.0372 -2.7051 -0.1922 C 0 0 0 0 0 0 0.6036 -3.2503 -0.7491 C 0 0 0 0 0 0 0.6219 -4.4765 -0.6467 O 0 0 0 0 0 0 -0.2266 -2.5960 -1.5832 N 0 0 0 0 0 0 -1.1958 -3.0993 -2.4901 C 0 0 0 0 0 0 -2.1996 -2.2035 -2.9209 C 0 0 0 0 0 0 -3.1869 -2.6242 -3.8339 C 0 0 0 0 0 0 -3.1640 -3.9409 -4.3280 C 0 0 0 0 0 0 -2.1640 -4.8419 -3.9173 C 0 0 0 0 0 0 -1.1779 -4.4208 -3.0027 C 0 0 0 0 0 0 -4.4344 -4.4608 -5.4776 S 0 0 0 0 0 0 -4.5740 -3.4566 -6.5395 O 0 0 0 0 0 0 -4.2428 -5.8832 -5.7880 O 0 0 0 0 0 0 -5.8448 -4.3717 -4.5353 N 0 0 0 0 0 0 0.4274 4.9929 -1.5197 H 0 0 0 0 0 0 1.9021 4.0492 -1.3446 H 0 0 0 0 0 0 0.6858 3.6019 -2.5656 H 0 0 0 0 0 0 -0.8634 1.5570 1.1263 H 0 0 0 0 0 0 -0.3024 -0.8122 1.4775 H 0 0 0 0 0 0 2.6401 -0.5550 -1.6880 H 0 0 0 0 0 0 2.0797 1.7844 -2.0258 H 0 0 0 0 0 0 1.8103 -1.9758 2.2461 H 0 0 0 0 0 0 0.4711 -3.0619 1.9313 H 0 0 0 0 0 0 1.9249 -4.9171 1.8364 H 0 0 0 0 0 0 2.9842 -3.8789 2.7787 H 0 0 0 0 0 0 3.3091 -4.8407 0.0430 H 0 0 0 0 0 0 4.4718 -3.8915 0.9565 H 0 0 0 0 0 0 3.2206 -2.8583 -1.2568 H 0 0 0 0 0 0 3.6704 -1.8755 0.1257 H 0 0 0 0 0 0 -0.1714 -1.5909 -1.4913 H 0 0 0 0 0 0 -2.2257 -1.1885 -2.5505 H 0 0 0 0 0 0 -3.9626 -1.9487 -4.1647 H 0 0 0 0 0 0 -2.1527 -5.8493 -4.3075 H 0 0 0 0 0 0 -0.4129 -5.1270 -2.7153 H 0 0 0 0 0 0 -6.6446 -4.4200 -5.1623 H 0 0 0 0 0 0 -5.8510 -5.1571 -3.8885 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02861550 > 15.0014 > 0.000104609 > 1 > ZINC02861550-1159 $$$$ ZINC02865347 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.8640 4.0275 -2.8947 C 0 0 0 0 0 0 -5.6084 3.3714 -2.3594 C 0 0 0 0 0 0 -5.4473 3.1675 -0.9765 C 0 0 0 0 0 0 -4.2792 2.5575 -0.4804 C 0 0 0 0 0 0 -3.2467 2.1314 -1.3542 C 0 0 0 0 0 0 -3.4217 2.3557 -2.7443 C 0 0 0 0 0 0 -4.5891 2.9662 -3.2408 C 0 0 0 0 0 0 -2.0578 1.5240 -0.8163 N 0 0 0 0 0 0 -1.6894 1.6766 0.5903 C 0 0 0 0 0 0 -0.3597 0.9244 0.8034 C 0 0 2 0 0 0 0.4050 1.6265 1.1393 H 0 0 0 0 0 0 0.0168 0.3835 -0.5812 C 0 0 0 0 0 0 -1.1471 0.7736 -1.4698 C 0 0 0 0 0 0 -1.1818 0.4102 -2.6442 O 0 0 0 0 0 0 -0.4969 -0.2177 1.8178 C 0 0 0 0 0 0 -1.3470 -1.0859 1.6338 O 0 0 0 0 0 0 0.3325 -0.1722 2.8724 N 0 0 0 0 0 0 0.4561 -1.0613 3.9806 C 0 0 0 0 0 0 0.0789 -2.4236 3.8786 C 0 0 0 0 0 0 0.2438 -3.3011 4.9645 C 0 0 0 0 0 0 0.8048 -2.8360 6.1647 C 0 0 0 0 0 0 1.1950 -1.4894 6.2784 C 0 0 0 0 0 0 1.0186 -0.5840 5.2036 C 0 0 0 0 0 0 1.4614 0.8489 5.3774 C 0 0 0 0 0 0 1.8950 1.5217 4.4457 O 0 0 0 0 0 0 1.2862 1.3788 6.5822 N 0 0 0 0 0 0 -6.7299 5.1079 -2.9488 H 0 0 0 0 0 0 -7.0990 3.6592 -3.8938 H 0 0 0 0 0 0 -7.7183 3.8177 -2.2504 H 0 0 0 0 0 0 -6.2203 3.4764 -0.2879 H 0 0 0 0 0 0 -4.2070 2.4190 0.5866 H 0 0 0 0 0 0 -2.6653 2.0772 -3.4620 H 0 0 0 0 0 0 -4.6940 3.1218 -4.3048 H 0 0 0 0 0 0 -1.5787 2.7351 0.8280 H 0 0 0 0 0 0 -2.4782 1.2755 1.2289 H 0 0 0 0 0 0 0.1491 -0.6996 -0.6105 H 0 0 0 0 0 0 0.9302 0.8444 -0.9561 H 0 0 0 0 0 0 0.9208 0.6511 2.9424 H 0 0 0 0 0 0 -0.3305 -2.8247 2.9631 H 0 0 0 0 0 0 -0.0500 -4.3364 4.8674 H 0 0 0 0 0 0 0.9453 -3.5156 6.9932 H 0 0 0 0 0 0 1.6487 -1.1625 7.2023 H 0 0 0 0 0 0 0.8627 0.8306 7.3121 H 0 0 0 0 0 0 1.5482 2.3410 6.7226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02865347 > 10_S_15_9_12_11 > -1.83219 > 0.000141576 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC02865347-1160 $$$$ ZINC02865348 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.0328 -11.4909 4.5174 C 0 0 0 0 0 0 -0.2990 -10.0769 4.0886 C 0 0 0 0 0 0 -0.4362 -9.7621 2.7234 C 0 0 0 0 0 0 -0.7418 -8.4461 2.3264 C 0 0 0 0 0 0 -0.9224 -7.4191 3.2858 C 0 0 0 0 0 0 -0.7688 -7.7489 4.6558 C 0 0 0 0 0 0 -0.4628 -9.0645 5.0528 C 0 0 0 0 0 0 -1.2202 -6.0831 2.8534 N 0 0 0 0 0 0 -0.9549 -5.6396 1.4875 C 0 0 0 0 0 0 -1.1856 -4.1168 1.4635 C 0 0 1 0 0 0 -1.7976 -3.8504 0.6005 H 0 0 0 0 0 0 -1.9512 -3.8241 2.7606 C 0 0 0 0 0 0 -1.8373 -5.1116 3.5554 C 0 0 0 0 0 0 -2.3119 -5.1960 4.6871 O 0 0 0 0 0 0 0.1325 -3.3336 1.4160 C 0 0 0 0 0 0 0.9753 -3.5241 2.2894 O 0 0 0 0 0 0 0.2796 -2.4874 0.3842 N 0 0 0 0 0 0 1.3697 -1.6308 0.0500 C 0 0 0 0 0 0 2.2548 -1.1426 1.0435 C 0 0 0 0 0 0 3.3012 -0.2652 0.7092 C 0 0 0 0 0 0 3.4695 0.1531 -0.6206 C 0 0 0 0 0 0 2.5926 -0.3133 -1.6166 C 0 0 0 0 0 0 1.5449 -1.2139 -1.3046 C 0 0 0 0 0 0 0.6287 -1.6779 -2.4114 C 0 0 0 0 0 0 -0.5571 -1.9350 -2.2205 O 0 0 0 0 0 0 1.1895 -1.8713 -3.5994 N 0 0 0 0 0 0 1.1133 -11.6184 4.5871 H 0 0 0 0 0 0 -0.4035 -11.7136 5.4916 H 0 0 0 0 0 0 -0.3546 -12.2168 3.8021 H 0 0 0 0 0 0 -0.3069 -10.5286 1.9732 H 0 0 0 0 0 0 -0.8413 -8.2475 1.2705 H 0 0 0 0 0 0 -0.8702 -6.9993 5.4267 H 0 0 0 0 0 0 -0.3513 -9.2880 6.1039 H 0 0 0 0 0 0 -1.6460 -6.1329 0.8032 H 0 0 0 0 0 0 0.0602 -5.9121 1.1908 H 0 0 0 0 0 0 -1.5400 -2.9935 3.3369 H 0 0 0 0 0 0 -3.0023 -3.6134 2.5653 H 0 0 0 0 0 0 -0.4581 -2.4991 -0.3118 H 0 0 0 0 0 0 2.1407 -1.4203 2.0810 H 0 0 0 0 0 0 3.9659 0.0959 1.4807 H 0 0 0 0 0 0 4.2649 0.8399 -0.8732 H 0 0 0 0 0 0 2.7265 0.0438 -2.6269 H 0 0 0 0 0 0 2.1782 -1.7231 -3.7147 H 0 0 0 0 0 0 0.6097 -2.2054 -4.3518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC02865348 > 10_R_15_9_12_11 > -2.48587 > 0.000104366 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC02865348-1161 $$$$ ZINC02869356 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.7875 -3.6246 -5.7821 C 0 0 0 0 0 0 2.4765 -3.2521 -4.3471 C 0 0 0 0 0 0 3.4039 -2.4971 -3.5974 C 0 0 0 0 0 0 3.1174 -2.1529 -2.2614 C 0 0 0 0 0 0 1.9029 -2.5644 -1.6791 C 0 0 0 0 0 0 0.9737 -3.3213 -2.4209 C 0 0 0 0 0 0 1.2628 -3.6654 -3.7567 C 0 0 0 0 0 0 1.5452 -2.1193 0.0188 S 0 0 0 0 0 0 2.7924 -2.1105 0.8003 O 0 0 0 0 0 0 0.3610 -2.8644 0.4793 O 0 0 0 0 0 0 1.0361 -0.4797 -0.0857 N 0 0 0 0 0 0 -0.2326 0.0062 0.1557 C 0 0 0 0 0 0 -0.1747 1.3498 -0.0771 C 0 0 0 0 0 0 1.1807 1.5749 -0.4469 C 0 0 0 0 0 0 1.9131 0.4846 -0.4654 N 0 0 0 0 0 0 1.7032 2.7597 -0.7446 N 0 0 0 0 0 0 -1.2775 2.3204 0.0637 C 0 0 0 0 0 0 -2.0626 2.2901 1.2378 C 0 0 0 0 0 0 -3.1266 3.1900 1.4239 C 0 0 0 0 0 0 -3.4217 4.1348 0.4277 C 0 0 0 0 0 0 -2.6553 4.1735 -0.7511 C 0 0 0 0 0 0 -1.5813 3.2678 -0.9483 C 0 0 0 0 0 0 -0.8129 3.2514 -2.0946 O 0 0 0 0 0 0 -1.1485 4.1366 -3.1532 C 0 0 0 0 0 0 3.3219 -4.5743 -5.8172 H 0 0 0 0 0 0 1.8729 -3.7232 -6.3676 H 0 0 0 0 0 0 3.4083 -2.8638 -6.2565 H 0 0 0 0 0 0 4.3365 -2.1782 -4.0411 H 0 0 0 0 0 0 3.8158 -1.5697 -1.6772 H 0 0 0 0 0 0 0.0474 -3.6366 -1.9628 H 0 0 0 0 0 0 0.5507 -4.2481 -4.3240 H 0 0 0 0 0 0 -1.0416 -0.6383 0.4651 H 0 0 0 0 0 0 1.0369 3.4453 -1.0732 H 0 0 0 0 0 0 2.5938 2.7513 -1.2139 H 0 0 0 0 0 0 -1.8389 1.5744 2.0155 H 0 0 0 0 0 0 -3.7116 3.1569 2.3318 H 0 0 0 0 0 0 -4.2369 4.8302 0.5665 H 0 0 0 0 0 0 -2.9171 4.9117 -1.4928 H 0 0 0 0 0 0 -1.0469 5.1790 -2.8488 H 0 0 0 0 0 0 -0.4680 3.9705 -3.9882 H 0 0 0 0 0 0 -2.1623 3.9605 -3.5153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 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 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 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02869356 > -1.11741 > 0.000204237 > 1 > ZINC02869356-1162 $$$$ ZINC02871334 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.0507 5.6604 2.2371 C 0 0 0 0 0 0 -1.1777 5.7329 0.6990 C 0 0 0 0 0 0 -1.8005 4.4097 0.1696 C 0 0 0 0 0 0 -0.7579 3.3053 0.0784 C 0 0 0 0 0 0 0.5634 3.4697 0.0695 C 0 0 0 0 0 0 1.1790 4.8015 0.1473 C 0 0 0 0 0 0 2.3856 4.9891 0.2783 O 0 0 0 0 0 0 0.2170 5.9951 0.0520 C 0 0 0 0 0 0 1.2898 2.1441 0.0154 C 0 0 1 0 0 0 2.0698 1.9436 -1.2857 C 0 0 0 0 0 0 1.5158 2.2888 -2.5430 C 0 0 0 0 0 0 2.2553 2.0954 -3.7247 C 0 0 0 0 0 0 3.5534 1.5574 -3.6604 C 0 0 0 0 0 0 4.1095 1.2147 -2.4138 C 0 0 0 0 0 0 3.3771 1.4048 -1.2259 C 0 0 0 0 0 0 3.9778 1.0585 -0.0364 O 0 0 0 0 0 0 3.4080 1.4087 1.1615 C 0 0 0 0 0 0 2.1674 1.9376 1.2421 C 0 0 0 0 0 0 1.5786 2.2742 2.4974 C 0 0 0 0 0 0 1.0588 2.5510 3.4948 N 0 0 0 0 0 0 4.2485 1.1433 2.2267 N 0 0 0 0 0 0 0.0642 1.2158 0.0294 C 0 0 0 0 0 0 0.1332 -0.0125 0.0553 O 0 0 0 0 0 0 -1.0702 1.9492 0.0461 N 0 0 0 0 0 0 -2.4324 1.4193 0.0901 C 0 0 0 0 0 0 -2.9061 1.2363 1.5194 C 0 0 0 0 0 0 -4.0318 1.7664 2.0215 C 0 0 0 0 0 0 -2.1148 6.9038 0.3514 C 0 0 0 0 0 0 -0.6079 6.5706 2.6436 H 0 0 0 0 0 0 -2.0246 5.5351 2.7123 H 0 0 0 0 0 0 -0.4300 4.8264 2.5654 H 0 0 0 0 0 0 -2.6433 4.1029 0.7903 H 0 0 0 0 0 0 -2.1939 4.5599 -0.8370 H 0 0 0 0 0 0 0.6916 6.8634 0.5098 H 0 0 0 0 0 0 0.0984 6.2287 -1.0060 H 0 0 0 0 0 0 0.5198 2.7004 -2.6140 H 0 0 0 0 0 0 1.8275 2.3586 -4.6814 H 0 0 0 0 0 0 4.1241 1.4075 -4.5653 H 0 0 0 0 0 0 5.1070 0.8037 -2.3637 H 0 0 0 0 0 0 5.1772 0.7778 2.0660 H 0 0 0 0 0 0 4.0346 1.3865 3.1847 H 0 0 0 0 0 0 -3.1128 2.0662 -0.4642 H 0 0 0 0 0 0 -2.4630 0.4487 -0.4084 H 0 0 0 0 0 0 -2.2793 0.6268 2.1569 H 0 0 0 0 0 0 -4.6878 2.3773 1.4185 H 0 0 0 0 0 0 -4.3138 1.5947 3.0506 H 0 0 0 0 0 0 -2.2400 7.0116 -0.7268 H 0 0 0 0 0 0 -3.1068 6.7629 0.7826 H 0 0 0 0 0 0 -1.7261 7.8505 0.7292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 24 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 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02871334 > 9_R_22_5_18_10 > 46.0481 > 0.000103196 > 1 > 9_R_22_5_18_10 > 9_R_22_5_18_10 > ZINC02871334-1163 $$$$ ZINC02871468 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5446 -0.2691 -1.0509 C 0 0 0 0 0 0 1.1799 0.1208 -1.0871 O 0 0 0 0 0 0 0.8169 1.2862 -0.4477 C 0 0 0 0 0 0 1.7109 2.1003 0.2898 C 0 0 0 0 0 0 1.2485 3.2697 0.9218 C 0 0 0 0 0 0 -0.1047 3.6415 0.8227 C 0 0 0 0 0 0 -1.0080 2.8521 0.0814 C 0 0 0 0 0 0 -0.5364 1.6705 -0.5412 C 0 0 0 0 0 0 -2.3652 3.2765 0.0423 N 0 0 0 0 0 0 -3.3218 2.9652 -0.8489 C 0 0 0 0 0 0 -3.1541 2.2530 -1.8347 O 0 0 0 0 0 0 -4.7079 3.5747 -0.6010 C 0 0 1 0 0 0 -4.7146 4.0874 0.3616 H 0 0 0 0 0 0 -5.0836 4.5506 -1.7247 C 0 0 0 0 0 0 -6.1726 3.8253 -2.4930 C 0 0 0 0 0 0 -6.6763 4.3211 -3.4988 O 0 0 0 0 0 0 -6.5060 2.6571 -1.9105 N 0 0 0 0 0 0 -5.8218 2.5093 -0.6289 C 0 0 0 0 0 0 -7.4670 1.6985 -2.3743 C 0 0 0 0 0 0 -8.1027 0.8371 -1.4482 C 0 0 0 0 0 0 -9.0397 -0.1185 -1.8818 C 0 0 0 0 0 0 -9.3493 -0.2336 -3.2489 C 0 0 0 0 0 0 -8.7211 0.6022 -4.1994 C 0 0 0 0 0 0 -7.7820 1.5599 -3.7503 C 0 0 0 0 0 0 -9.0380 0.4719 -5.6370 N 0 3 0 0 0 0 -9.8883 -0.3490 -5.9687 O 0 0 0 0 0 0 -8.4382 1.1848 -6.4348 O 0 5 0 0 0 0 3.1875 0.4863 -1.5047 H 0 0 0 0 0 0 2.8767 -0.4624 -0.0301 H 0 0 0 0 0 0 2.6697 -1.1915 -1.6179 H 0 0 0 0 0 0 2.7553 1.8470 0.3892 H 0 0 0 0 0 0 1.9364 3.8833 1.4849 H 0 0 0 0 0 0 -0.4366 4.5437 1.3155 H 0 0 0 0 0 0 -1.2024 1.0288 -1.0985 H 0 0 0 0 0 0 -2.6292 3.9425 0.7494 H 0 0 0 0 0 0 -5.4831 5.4840 -1.3291 H 0 0 0 0 0 0 -4.2557 4.7914 -2.3941 H 0 0 0 0 0 0 -5.4329 1.4946 -0.5197 H 0 0 0 0 0 0 -6.5280 2.6841 0.1835 H 0 0 0 0 0 0 -7.8913 0.8989 -0.3912 H 0 0 0 0 0 0 -9.5225 -0.7661 -1.1641 H 0 0 0 0 0 0 -10.0697 -0.9723 -3.5705 H 0 0 0 0 0 0 -7.2963 2.1821 -4.4882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02871468 > 12_S_10_18_14_13 > 24.488 > 8.69335e-05 > 1 > 12_S_10_18_14_13 > 12_S_10_18_14_13 > ZINC02871468-1164 $$$$ ZINC02872187 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.7922 2.5998 -3.5311 C 0 0 0 0 0 0 -6.4004 2.9197 -2.2419 N 0 0 0 0 0 0 -7.6892 3.6050 -2.2965 C 0 0 0 0 0 0 -5.7928 2.5861 -1.0330 C 0 0 0 0 0 0 -4.6412 1.9372 -1.1153 N 0 0 0 0 0 0 -4.1283 1.6581 0.0757 C 0 0 0 0 0 0 -4.6362 1.9586 1.2660 N 0 0 0 0 0 0 -5.7801 2.5932 1.1566 C 0 0 0 0 0 0 -6.4283 2.9541 0.0729 N 0 0 0 0 0 0 -6.3685 2.9272 2.3339 N 0 0 0 0 0 0 -2.7842 0.9685 0.0772 C 0 0 0 0 0 0 -1.4650 2.2199 0.0474 S 0 0 0 0 0 0 -0.0916 1.1343 0.0324 C 0 0 0 0 0 0 1.1570 1.6046 -0.0033 N 0 0 0 0 0 0 1.4438 2.5667 -0.0240 H 0 0 0 0 0 0 1.9264 0.5043 -0.0041 C 0 0 0 0 0 0 1.1811 -0.6089 0.0301 N 0 0 0 0 0 0 -0.1375 -0.1970 0.0540 N 0 0 0 0 0 0 3.3914 0.5128 -0.0376 C 0 0 0 0 0 0 4.1082 1.7316 -0.0890 C 0 0 0 0 0 0 5.5171 1.7315 -0.1204 C 0 0 0 0 0 0 6.2231 0.5140 -0.1008 C 0 0 0 0 0 0 5.5197 -0.7040 -0.0497 C 0 0 0 0 0 0 4.1113 -0.7037 -0.0183 C 0 0 0 0 0 0 -5.7014 1.5187 -3.6413 H 0 0 0 0 0 0 -6.3654 2.9802 -4.3759 H 0 0 0 0 0 0 -4.7900 3.0264 -3.5871 H 0 0 0 0 0 0 -8.4384 3.0352 -1.7454 H 0 0 0 0 0 0 -7.6080 4.5875 -1.8303 H 0 0 0 0 0 0 -8.0541 3.7412 -3.3139 H 0 0 0 0 0 0 -7.1000 3.6160 2.2897 H 0 0 0 0 0 0 -5.7859 2.8881 3.1528 H 0 0 0 0 0 0 -2.7010 0.3166 -0.7934 H 0 0 0 0 0 0 -2.6865 0.3432 0.9656 H 0 0 0 0 0 0 3.5901 2.6778 -0.1054 H 0 0 0 0 0 0 6.0582 2.6660 -0.1598 H 0 0 0 0 0 0 7.3037 0.5133 -0.1249 H 0 0 0 0 0 0 6.0587 -1.6404 -0.0346 H 0 0 0 0 0 0 3.5824 -1.6459 0.0209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC02872187 > -236.6 > 0.00012018 > 1 > ZINC02872187-1165 $$$$ ZINC02873537 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.5660 8.1380 1.1241 C 0 0 0 0 0 0 -5.5487 6.8530 0.5203 O 0 0 0 0 0 0 -4.3565 6.1636 0.4925 C 0 0 0 0 0 0 -4.3691 4.8906 -0.1082 C 0 0 0 0 0 0 -3.1962 4.1146 -0.1811 C 0 0 0 0 0 0 -1.9786 4.5971 0.3482 C 0 0 0 0 0 0 -1.9647 5.8748 0.9501 C 0 0 0 0 0 0 -3.1381 6.6518 1.0241 C 0 0 0 0 0 0 -0.7482 3.7939 0.2694 C 0 0 0 0 0 0 0.5456 4.1910 0.5214 C 0 0 0 0 0 0 1.7030 2.9059 0.3124 S 0 0 0 0 0 0 0.3746 1.8464 -0.1300 C 0 0 0 0 0 0 -0.8131 2.4413 -0.0971 N 0 0 0 0 0 0 0.5276 0.5085 -0.4509 N 0 0 0 0 0 0 1.5750 -0.3307 -0.4497 C 0 0 0 0 0 0 2.7801 0.0127 -1.1016 C 0 0 0 0 0 0 3.8669 -0.8842 -1.1012 C 0 0 0 0 0 0 3.7429 -2.1260 -0.4495 C 0 0 0 0 0 0 2.5412 -2.4822 0.1907 C 0 0 0 0 0 0 1.4558 -1.5834 0.1888 C 0 0 0 0 0 0 5.1066 -3.2866 -0.4567 S 0 0 0 0 0 0 6.1125 -2.8269 -1.4229 O 0 0 0 0 0 0 5.4694 -3.6246 0.9250 O 0 0 0 0 0 0 4.4096 -4.6809 -1.1327 N 0 0 0 0 0 0 -5.2896 8.0868 2.1781 H 0 0 0 0 0 0 -4.8995 8.8300 0.6077 H 0 0 0 0 0 0 -6.5742 8.5481 1.0677 H 0 0 0 0 0 0 -5.2910 4.5053 -0.5185 H 0 0 0 0 0 0 -3.2379 3.1426 -0.6505 H 0 0 0 0 0 0 -1.0525 6.2706 1.3686 H 0 0 0 0 0 0 -3.0764 7.6203 1.4957 H 0 0 0 0 0 0 0.8934 5.1674 0.8160 H 0 0 0 0 0 0 -0.3725 0.0539 -0.4617 H 0 0 0 0 0 0 2.8767 0.9607 -1.6108 H 0 0 0 0 0 0 4.7913 -0.6263 -1.5970 H 0 0 0 0 0 0 2.4658 -3.4419 0.6809 H 0 0 0 0 0 0 0.5391 -1.8617 0.6887 H 0 0 0 0 0 0 4.3088 -4.5385 -2.1350 H 0 0 0 0 0 0 5.0305 -5.4648 -0.9441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 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 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 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC02873537 > -36.2209 > 7.17675e-05 > 1 > ZINC02873537-1166 $$$$ ZINC02873919 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.6118 1.5148 -1.8504 C 0 0 0 0 0 0 -5.1175 1.6873 -1.5602 C 0 0 0 0 0 0 -4.8622 2.4705 -0.2601 C 0 0 0 0 0 0 -3.4301 2.6299 0.0082 N 0 0 0 0 0 0 -2.6951 1.7459 0.7282 C 0 0 0 0 0 0 -3.0640 0.7004 1.2619 O 0 0 0 0 0 0 -1.3102 2.2775 0.7575 C 0 0 0 0 0 0 -0.1539 1.7691 1.3697 C 0 0 0 0 0 0 1.0354 2.5241 1.2221 C 0 0 0 0 0 0 1.0509 3.7404 0.4743 C 0 0 0 0 0 0 -0.1469 4.2238 -0.1153 C 0 0 0 0 0 0 -1.3080 3.4508 0.0497 C 0 0 0 0 0 0 -2.6916 3.6774 -0.4372 C 0 0 0 0 0 0 -3.0592 4.6355 -1.1154 O 0 0 0 0 0 0 2.3131 4.5436 0.3375 C 0 0 0 0 0 0 2.2649 5.7703 0.2785 O 0 0 0 0 0 0 3.4275 3.8057 0.2019 N 0 0 0 0 0 0 4.7821 4.2176 0.0660 C 0 0 0 0 0 0 5.2333 5.5090 0.4342 C 0 0 0 0 0 0 6.5892 5.8598 0.2990 C 0 0 0 0 0 0 7.5116 4.9213 -0.1973 C 0 0 0 0 0 0 7.0766 3.6331 -0.5546 C 0 0 0 0 0 0 5.7186 3.2732 -0.4242 C 0 0 0 0 0 0 5.2864 1.8717 -0.8234 C 0 0 0 0 0 0 8.8276 5.2480 -0.3323 O 0 0 0 0 0 0 -7.1075 2.4802 -1.9583 H 0 0 0 0 0 0 -6.7669 0.9581 -2.7750 H 0 0 0 0 0 0 -7.1100 0.9694 -1.0481 H 0 0 0 0 0 0 -4.6490 2.2012 -2.4012 H 0 0 0 0 0 0 -4.6511 0.7027 -1.4986 H 0 0 0 0 0 0 -5.3377 1.9612 0.5806 H 0 0 0 0 0 0 -5.3349 3.4530 -0.3189 H 0 0 0 0 0 0 -0.1819 0.8479 1.9355 H 0 0 0 0 0 0 1.9348 2.1690 1.7053 H 0 0 0 0 0 0 -0.1703 5.1527 -0.6703 H 0 0 0 0 0 0 3.2646 2.8153 0.1413 H 0 0 0 0 0 0 4.5574 6.2512 0.8314 H 0 0 0 0 0 0 6.9066 6.8519 0.5834 H 0 0 0 0 0 0 7.7973 2.9221 -0.9319 H 0 0 0 0 0 0 4.5125 1.9136 -1.5905 H 0 0 0 0 0 0 6.1219 1.2995 -1.2281 H 0 0 0 0 0 0 4.8991 1.3298 0.0397 H 0 0 0 0 0 0 9.0242 6.1390 -0.0878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02873919 > 29.8909 > 5.10514e-05 > 1 > ZINC02873919-1167 $$$$ ZINC02875345 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 15.3908 -2.7610 5.6366 C 0 0 0 0 0 0 14.4292 -2.5934 6.8162 C 0 0 0 0 0 0 13.1109 -2.4168 6.3218 O 0 0 0 0 0 0 12.0917 -2.2486 7.1877 C 0 0 0 0 0 0 12.2486 -2.2403 8.4103 O 0 0 0 0 0 0 10.7685 -2.0756 6.5077 C 0 0 0 0 0 0 10.6749 -2.0987 5.1012 C 0 0 0 0 0 0 9.5129 -1.9483 4.4412 N 0 0 0 0 0 0 8.4393 -1.7727 5.1926 C 0 0 0 0 0 0 8.3833 -1.7319 6.5136 N 0 0 0 0 0 0 9.5375 -1.8812 7.1720 C 0 0 0 0 0 0 9.3975 -1.8270 8.4993 N 0 0 0 0 0 0 6.8775 -1.5756 4.3666 S 0 0 0 0 0 0 7.3943 -1.5197 2.6173 C 0 0 0 0 0 0 6.2580 -1.2980 1.6225 C 0 0 0 0 0 0 6.5336 -1.1445 0.4354 O 0 0 0 0 0 0 5.0110 -1.2781 2.1259 N 0 0 0 0 0 0 3.7600 -1.0914 1.4760 C 0 0 0 0 0 0 3.5776 -1.1999 0.0665 C 0 0 0 0 0 0 2.3030 -1.0166 -0.5167 C 0 0 0 0 0 0 1.2258 -0.7315 0.3348 C 0 0 0 0 0 0 1.3914 -0.6334 1.6995 C 0 0 0 0 0 0 2.6454 -0.8110 2.3048 C 0 0 0 0 0 0 0.1980 -0.3564 2.2838 O 0 0 0 0 0 0 -0.7337 -0.2793 1.2351 C 0 0 0 0 0 0 -0.0761 -0.5194 0.0174 O 0 0 0 0 0 0 16.4136 -2.8988 5.9875 H 0 0 0 0 0 0 15.1247 -3.6294 5.0336 H 0 0 0 0 0 0 15.3750 -1.8836 4.9896 H 0 0 0 0 0 0 14.7179 -1.7303 7.4180 H 0 0 0 0 0 0 14.4681 -3.4721 7.4619 H 0 0 0 0 0 0 11.5387 -2.2399 4.4683 H 0 0 0 0 0 0 8.4902 -1.6856 8.9145 H 0 0 0 0 0 0 10.1974 -1.9265 9.1118 H 0 0 0 0 0 0 7.8957 -2.4534 2.3615 H 0 0 0 0 0 0 8.1226 -0.7187 2.4874 H 0 0 0 0 0 0 4.9847 -1.3675 3.1322 H 0 0 0 0 0 0 4.4011 -1.4307 -0.5919 H 0 0 0 0 0 0 2.1607 -1.0960 -1.5840 H 0 0 0 0 0 0 2.7410 -0.7277 3.3771 H 0 0 0 0 0 0 -1.1838 0.7140 1.2177 H 0 0 0 0 0 0 -1.5142 -1.0266 1.3828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 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 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02875345 > -110.789 > 0.000121452 > 1 > ZINC02875345-1168 $$$$ ZINC02880011 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 7.1946 4.3712 1.9778 C 0 0 0 0 0 0 5.8528 3.7177 1.7188 C 0 0 0 0 0 0 4.8401 4.4254 1.0386 C 0 0 0 0 0 0 3.5931 3.8173 0.7952 C 0 0 0 0 0 0 3.3581 2.4965 1.2274 C 0 0 0 0 0 0 4.3654 1.7901 1.9115 C 0 0 0 0 0 0 5.6124 2.3981 2.1546 C 0 0 0 0 0 0 1.8051 1.7140 0.9302 S 0 0 0 0 0 0 1.3853 2.0166 -0.8251 C 0 0 1 0 0 0 1.4170 3.0934 -0.9885 H 0 0 0 0 0 0 2.4245 1.3592 -1.7493 C 0 0 0 0 0 0 -0.0434 1.5901 -1.2076 C 0 0 0 0 0 0 -0.4067 1.6882 -2.3784 O 0 0 0 0 0 0 -0.8140 1.1239 -0.2100 N 0 0 0 0 0 0 -2.1531 0.6498 -0.2299 C 0 0 0 0 0 0 -3.0647 0.9096 -1.2810 C 0 0 0 0 0 0 -4.3824 0.4150 -1.2198 C 0 0 0 0 0 0 -4.8109 -0.3494 -0.1109 C 0 0 0 0 0 0 -3.9095 -0.5830 0.9484 C 0 0 0 0 0 0 -2.5918 -0.0892 0.8887 C 0 0 0 0 0 0 -6.2138 -0.8747 -0.0256 C 0 0 0 0 0 0 -6.7923 -1.0218 1.0441 O 0 0 0 0 0 0 -6.7693 -1.2442 -1.1721 N 0 0 0 0 0 0 7.6467 3.9848 2.8918 H 0 0 0 0 0 0 7.8749 4.1754 1.1486 H 0 0 0 0 0 0 7.0880 5.4509 2.0874 H 0 0 0 0 0 0 5.0136 5.4378 0.7031 H 0 0 0 0 0 0 2.8226 4.3739 0.2843 H 0 0 0 0 0 0 4.1837 0.7795 2.2466 H 0 0 0 0 0 0 6.3810 1.8464 2.6764 H 0 0 0 0 0 0 2.2008 1.5485 -2.8002 H 0 0 0 0 0 0 3.4253 1.7456 -1.5584 H 0 0 0 0 0 0 2.4503 0.2787 -1.6063 H 0 0 0 0 0 0 -0.3258 1.0641 0.6731 H 0 0 0 0 0 0 -2.7806 1.4981 -2.1403 H 0 0 0 0 0 0 -5.0624 0.6440 -2.0267 H 0 0 0 0 0 0 -4.2334 -1.1469 1.8122 H 0 0 0 0 0 0 -1.9215 -0.2878 1.7124 H 0 0 0 0 0 0 -6.2421 -1.1748 -2.0257 H 0 0 0 0 0 0 -7.6981 -1.6306 -1.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02880011 > 9_S_8_12_11_10 > -25.4828 > 8.16816e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC02880011-1169 $$$$ ZINC02880012 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.5263 -2.1216 5.6067 C 0 0 0 0 0 0 2.1288 -2.8008 4.3942 C 0 0 0 0 0 0 3.5272 -2.8236 4.2150 C 0 0 0 0 0 0 4.0834 -3.4538 3.0852 C 0 0 0 0 0 0 3.2462 -4.0587 2.1283 C 0 0 0 0 0 0 1.8476 -4.0446 2.3099 C 0 0 0 0 0 0 1.2915 -3.4130 3.4391 C 0 0 0 0 0 0 3.9835 -4.8074 0.7050 S 0 0 0 0 0 0 2.8194 -4.6700 -0.7017 C 0 0 2 0 0 0 1.9101 -5.2016 -0.4215 H 0 0 0 0 0 0 3.3972 -5.3777 -1.9357 C 0 0 0 0 0 0 2.3969 -3.2330 -1.0558 C 0 0 0 0 0 0 1.4615 -3.0589 -1.8339 O 0 0 0 0 0 0 3.0880 -2.2429 -0.4677 N 0 0 0 0 0 0 2.8891 -0.8406 -0.5368 C 0 0 0 0 0 0 2.2966 -0.1943 -1.6463 C 0 0 0 0 0 0 2.1530 1.2070 -1.6564 C 0 0 0 0 0 0 2.5901 1.9820 -0.5617 C 0 0 0 0 0 0 3.2046 1.3366 0.5355 C 0 0 0 0 0 0 3.3530 -0.0644 0.5456 C 0 0 0 0 0 0 2.4370 3.4739 -0.5973 C 0 0 0 0 0 0 2.4926 4.1127 -1.6406 O 0 0 0 0 0 0 2.1652 4.0595 0.5614 N 0 0 0 0 0 0 1.2620 -1.0910 5.3687 H 0 0 0 0 0 0 0.6248 -2.6406 5.9337 H 0 0 0 0 0 0 2.2286 -2.1129 6.4408 H 0 0 0 0 0 0 4.1790 -2.3612 4.9423 H 0 0 0 0 0 0 5.1555 -3.4708 2.9527 H 0 0 0 0 0 0 1.1883 -4.5113 1.5947 H 0 0 0 0 0 0 0.2185 -3.4024 3.5678 H 0 0 0 0 0 0 4.3323 -4.9163 -2.2546 H 0 0 0 0 0 0 3.5975 -6.4281 -1.7251 H 0 0 0 0 0 0 2.7036 -5.3383 -2.7770 H 0 0 0 0 0 0 3.7823 -2.5714 0.1879 H 0 0 0 0 0 0 1.9555 -0.7549 -2.5045 H 0 0 0 0 0 0 1.7035 1.6917 -2.5120 H 0 0 0 0 0 0 3.5803 1.9107 1.3693 H 0 0 0 0 0 0 3.8229 -0.5389 1.3953 H 0 0 0 0 0 0 2.0504 3.4993 1.3881 H 0 0 0 0 0 0 2.0222 5.0558 0.5609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02880012 > 9_R_8_12_11_10 > -25.0503 > 7.85185e-05 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC02880012-1170 $$$$ ZINC02881720 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.1798 -2.2788 0.2059 C 0 0 0 0 0 0 -4.2278 -1.3070 -0.1583 C 0 0 0 0 0 0 -3.5544 -0.5571 0.8284 C 0 0 0 0 0 0 -3.8343 -0.8111 2.1924 C 0 0 0 0 0 0 -4.7866 -1.7835 2.5557 C 0 0 0 0 0 0 -5.4801 -2.5151 1.5641 C 0 0 0 0 0 0 -6.4915 -3.5625 1.9344 C 0 0 0 0 0 0 -6.6408 -4.5595 1.2304 O 0 0 0 0 0 0 -7.2383 -3.2571 3.0089 N 0 0 0 0 0 0 -8.2605 -4.0111 3.6463 C 0 0 0 0 0 0 -9.1007 -3.3257 4.5500 C 0 0 0 0 0 0 -10.1256 -4.0089 5.2317 C 0 0 0 0 0 0 -10.3165 -5.3861 5.0217 C 0 0 0 0 0 0 -9.4780 -6.0826 4.1308 C 0 0 0 0 0 0 -8.4520 -5.4007 3.4485 C 0 0 0 0 0 0 -11.3122 -6.0355 5.6875 O 0 0 0 0 0 0 -2.6022 0.3972 0.3804 N 0 0 0 0 0 0 -1.9694 1.3775 1.0441 C 0 0 0 0 0 0 -2.1260 1.6422 2.2348 O 0 0 0 0 0 0 -0.9998 2.2132 0.1901 C 0 0 1 0 0 0 -1.4695 3.1733 -0.0263 H 0 0 0 0 0 0 0.3807 2.4133 0.8446 C 0 0 0 0 0 0 1.3624 1.8918 -0.1911 C 0 0 0 0 0 0 0.5215 0.8906 -0.9683 C 0 0 0 0 0 0 -0.7399 1.5391 -1.0495 O 0 0 0 0 0 0 -5.6860 -2.8474 -0.5622 H 0 0 0 0 0 0 -4.0226 -1.1440 -1.2065 H 0 0 0 0 0 0 -3.3221 -0.2819 2.9817 H 0 0 0 0 0 0 -4.9629 -1.9690 3.6053 H 0 0 0 0 0 0 -7.0615 -2.3403 3.3852 H 0 0 0 0 0 0 -8.9743 -2.2678 4.7269 H 0 0 0 0 0 0 -10.7678 -3.4757 5.9176 H 0 0 0 0 0 0 -9.6075 -7.1412 3.9619 H 0 0 0 0 0 0 -7.8208 -5.9692 2.7823 H 0 0 0 0 0 0 -11.3762 -6.9536 5.4747 H 0 0 0 0 0 0 -2.3483 0.3749 -0.5980 H 0 0 0 0 0 0 0.5667 3.4584 1.0925 H 0 0 0 0 0 0 0.4743 1.8390 1.7682 H 0 0 0 0 0 0 1.6739 2.7018 -0.8520 H 0 0 0 0 0 0 2.2559 1.4480 0.2490 H 0 0 0 0 0 0 0.4235 -0.0480 -0.4198 H 0 0 0 0 0 0 0.9283 0.6729 -1.9563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC02881720 > 20_R_25_18_22_21 > 17.3987 > 0.000123406 > 1 > 20_R_25_18_22_21 > 20_R_25_18_22_21 > ZINC02881720-1171 $$$$ ZINC02881801 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6627 -9.6009 2.3159 C 0 0 0 0 0 0 3.5172 -8.2646 1.6178 C 0 0 0 0 0 0 3.9513 -7.0832 2.2498 C 0 0 0 0 0 0 3.8178 -5.8436 1.5958 C 0 0 0 0 0 0 3.2543 -5.7607 0.3067 C 0 0 0 0 0 0 2.8213 -6.9543 -0.3238 C 0 0 0 0 0 0 2.9540 -8.1955 0.3286 C 0 0 0 0 0 0 3.1631 -4.4995 -0.2444 O 0 0 0 0 0 0 2.6552 -4.3328 -1.5734 C 0 0 2 0 0 0 1.7638 -4.9406 -1.7291 H 0 0 0 0 0 0 3.7415 -4.6856 -2.6070 C 0 0 0 0 0 0 2.1897 -2.8782 -1.7465 C 0 0 0 0 0 0 1.7973 -2.4923 -2.8464 O 0 0 0 0 0 0 2.2299 -2.1200 -0.6382 N 0 0 0 0 0 0 1.8704 -0.7597 -0.4422 C 0 0 0 0 0 0 1.7135 0.1714 -1.4963 C 0 0 0 0 0 0 1.3732 1.5097 -1.2175 C 0 0 0 0 0 0 1.1768 1.9400 0.1112 C 0 0 0 0 0 0 1.3573 1.0162 1.1652 C 0 0 0 0 0 0 1.7012 -0.3217 0.8883 C 0 0 0 0 0 0 0.8255 3.3723 0.3863 C 0 0 0 0 0 0 1.2206 4.2905 -0.3213 O 0 0 0 0 0 0 -0.0000 3.5852 1.4026 N 0 0 0 0 0 0 3.6080 -9.4836 3.3986 H 0 0 0 0 0 0 2.8715 -10.2872 2.0125 H 0 0 0 0 0 0 4.6234 -10.0524 2.0672 H 0 0 0 0 0 0 4.3897 -7.1211 3.2365 H 0 0 0 0 0 0 4.1557 -4.9443 2.0890 H 0 0 0 0 0 0 2.3869 -6.9533 -1.3110 H 0 0 0 0 0 0 2.6216 -9.0955 -0.1684 H 0 0 0 0 0 0 3.3699 -4.5610 -3.6249 H 0 0 0 0 0 0 4.6129 -4.0405 -2.4924 H 0 0 0 0 0 0 4.0798 -5.7157 -2.5070 H 0 0 0 0 0 0 2.5441 -2.6345 0.1721 H 0 0 0 0 0 0 1.8600 -0.1120 -2.5278 H 0 0 0 0 0 0 1.2623 2.2130 -2.0312 H 0 0 0 0 0 0 1.2496 1.3296 2.1930 H 0 0 0 0 0 0 1.8350 -1.0098 1.7104 H 0 0 0 0 0 0 -0.3681 2.8046 1.9182 H 0 0 0 0 0 0 -0.2807 4.5339 1.5877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC02881801 > 9_R_8_12_11_10 > -19.7559 > 0.000141227 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC02881801-1172 $$$$ ZINC02883110 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.0934 -1.7383 -3.3431 C 0 0 0 0 0 0 -4.7063 -0.6381 -2.3709 C 0 0 0 0 0 0 -3.4969 0.0624 -2.5618 C 0 0 0 0 0 0 -3.1008 1.0886 -1.6798 C 0 0 0 0 0 0 -3.9379 1.4142 -0.5866 C 0 0 0 0 0 0 -5.1492 0.7238 -0.3959 C 0 0 0 0 0 0 -5.5405 -0.3032 -1.2792 C 0 0 0 0 0 0 -6.8523 -1.0303 -1.0426 C 0 0 0 0 0 0 -3.6079 2.4006 0.2977 O 0 0 0 0 0 0 -1.8529 1.7937 -1.9385 C 0 0 0 0 0 0 -0.6396 1.8050 -1.3166 C 0 0 0 0 0 0 0.1604 2.6574 -2.0715 C 0 0 0 0 0 0 -0.4633 3.1997 -3.1088 N 0 0 0 0 0 0 -1.7056 2.6531 -3.0152 N 0 0 0 0 0 0 -2.4385 2.8779 -3.6766 H 0 0 0 0 0 0 1.5082 2.6885 -1.4375 C 0 0 0 0 0 0 2.4657 3.3659 -1.8137 O 0 0 0 0 0 0 1.4516 1.8575 -0.3685 N 0 0 0 0 0 0 0.1200 1.2293 -0.1712 C 0 0 1 0 0 0 0.2083 0.1465 -0.2691 H 0 0 0 0 0 0 -0.5553 1.5973 1.1444 C 0 0 0 0 0 0 -0.4766 2.9093 1.6649 C 0 0 0 0 0 0 -1.1235 3.2330 2.8727 C 0 0 0 0 0 0 -1.8551 2.2501 3.5657 C 0 0 0 0 0 0 -1.9413 0.9433 3.0495 C 0 0 0 0 0 0 -1.2945 0.6185 1.8417 C 0 0 0 0 0 0 2.5787 1.6270 0.5421 C 0 0 0 0 0 0 2.6130 0.2119 1.1419 C 0 0 0 0 0 0 2.7643 -0.7371 0.1059 O 0 0 0 0 0 0 -5.2025 -2.6889 -2.8208 H 0 0 0 0 0 0 -6.0383 -1.5008 -3.8322 H 0 0 0 0 0 0 -4.3394 -1.8693 -4.1197 H 0 0 0 0 0 0 -2.8554 -0.1864 -3.3949 H 0 0 0 0 0 0 -5.7775 0.9911 0.4414 H 0 0 0 0 0 0 -6.6770 -2.0949 -0.8872 H 0 0 0 0 0 0 -7.3679 -0.6450 -0.1625 H 0 0 0 0 0 0 -7.5169 -0.9082 -1.8981 H 0 0 0 0 0 0 -2.6773 2.5821 0.3264 H 0 0 0 0 0 0 0.0725 3.6778 1.1392 H 0 0 0 0 0 0 -1.0645 4.2382 3.2654 H 0 0 0 0 0 0 -2.3578 2.5007 4.4888 H 0 0 0 0 0 0 -2.5131 0.1922 3.5754 H 0 0 0 0 0 0 -1.3790 -0.3842 1.4472 H 0 0 0 0 0 0 3.5203 1.8168 0.0227 H 0 0 0 0 0 0 2.5205 2.3633 1.3442 H 0 0 0 0 0 0 3.4629 0.1270 1.8208 H 0 0 0 0 0 0 1.7217 -0.0056 1.7319 H 0 0 0 0 0 0 2.9500 -1.5845 0.4850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02883110 > 19_S_18_11_21_20 > 47.0797 > 5.36381e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC02883110-1173 $$$$ ZINC02883110 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.2022 -1.5915 -3.5567 C 0 0 0 0 0 0 -4.7673 -0.6010 -2.4919 C 0 0 0 0 0 0 -3.5720 0.1263 -2.6690 C 0 0 0 0 0 0 -3.1311 1.0582 -1.7059 C 0 0 0 0 0 0 -3.9173 1.2690 -0.5454 C 0 0 0 0 0 0 -5.1133 0.5474 -0.3689 C 0 0 0 0 0 0 -5.5443 -0.3896 -1.3302 C 0 0 0 0 0 0 -6.8402 -1.1475 -1.1051 C 0 0 0 0 0 0 -3.5751 2.1693 0.4234 O 0 0 0 0 0 0 -1.8773 1.7695 -1.9708 C 0 0 0 0 0 0 -0.6497 1.7737 -1.2442 C 0 0 0 0 0 0 0.1628 2.5180 -1.9844 C 0 0 0 0 0 0 -0.4740 2.9924 -3.0917 N 0 0 0 0 0 0 -1.7510 2.5154 -3.0870 N 0 0 0 0 0 0 -0.0828 3.5750 -3.8209 H 0 0 0 0 0 0 1.4899 2.5866 -1.4110 C 0 0 0 0 0 0 2.4353 3.2313 -1.8632 O 0 0 0 0 0 0 1.4363 1.8218 -0.2939 N 0 0 0 0 0 0 0.0864 1.2293 -0.0634 C 0 0 1 0 0 0 0.1489 0.1412 -0.1131 H 0 0 0 0 0 0 -0.5558 1.6742 1.2438 C 0 0 0 0 0 0 -0.5117 3.0261 1.6544 C 0 0 0 0 0 0 -1.1175 3.4203 2.8626 C 0 0 0 0 0 0 -1.7718 2.4677 3.6662 C 0 0 0 0 0 0 -1.8214 1.1205 3.2608 C 0 0 0 0 0 0 -1.2158 0.7250 2.0527 C 0 0 0 0 0 0 2.5584 1.6132 0.6250 C 0 0 0 0 0 0 2.6528 0.1690 1.1410 C 0 0 0 0 0 0 2.8323 -0.7084 0.0481 O 0 0 0 0 0 0 -5.2780 -2.5949 -3.1376 H 0 0 0 0 0 0 -6.1730 -1.3100 -3.9648 H 0 0 0 0 0 0 -4.4909 -1.6262 -4.3823 H 0 0 0 0 0 0 -2.9759 -0.0188 -3.5585 H 0 0 0 0 0 0 -5.7037 0.7248 0.5181 H 0 0 0 0 0 0 -6.6560 -2.2216 -1.0816 H 0 0 0 0 0 0 -7.3060 -0.8672 -0.1600 H 0 0 0 0 0 0 -7.5505 -0.9330 -1.9038 H 0 0 0 0 0 0 -2.6666 2.4355 0.4099 H 0 0 0 0 0 0 -0.0194 3.7701 1.0444 H 0 0 0 0 0 0 -1.0868 4.4556 3.1712 H 0 0 0 0 0 0 -2.2443 2.7716 4.5893 H 0 0 0 0 0 0 -2.3352 0.3921 3.8715 H 0 0 0 0 0 0 -1.2737 -0.3094 1.7448 H 0 0 0 0 0 0 3.4970 1.8823 0.1364 H 0 0 0 0 0 0 2.4444 2.2983 1.4655 H 0 0 0 0 0 0 3.5068 0.0760 1.8137 H 0 0 0 0 0 0 1.7699 -0.1154 1.7153 H 0 0 0 0 0 0 3.0260 -1.5763 0.3737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02883110 > 19_S_18_11_21_20 > 42.5299 > 9.32179e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC02883110-1174 $$$$ ZINC02883111 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 6.0527 3.0078 0.5833 C 0 0 0 0 0 0 4.7994 2.1894 0.3288 C 0 0 0 0 0 0 3.8599 2.0190 1.3674 C 0 0 0 0 0 0 2.6891 1.2565 1.1738 C 0 0 0 0 0 0 2.4600 0.6640 -0.0903 C 0 0 0 0 0 0 3.3937 0.8292 -1.1297 C 0 0 0 0 0 0 4.5646 1.5889 -0.9300 C 0 0 0 0 0 0 5.5540 1.7470 -2.0708 C 0 0 0 0 0 0 1.3302 -0.0642 -0.3332 O 0 0 0 0 0 0 1.7522 1.0856 2.2781 C 0 0 0 0 0 0 1.1881 -0.0181 2.8458 C 0 0 0 0 0 0 0.4002 0.4572 3.8898 C 0 0 0 0 0 0 0.4010 1.7790 4.0029 N 0 0 0 0 0 0 1.2464 2.1531 3.0039 N 0 0 0 0 0 0 1.4637 3.1258 2.8267 H 0 0 0 0 0 0 -0.2067 -0.7242 4.5645 C 0 0 0 0 0 0 -0.9884 -0.6974 5.5164 O 0 0 0 0 0 0 0.2493 -1.8156 3.9057 N 0 0 0 0 0 0 1.1676 -1.5091 2.7839 C 0 0 2 0 0 0 0.7259 -1.8741 1.8554 H 0 0 0 0 0 0 2.5817 -2.0592 2.9404 C 0 0 0 0 0 0 3.1662 -2.2506 4.2138 C 0 0 0 0 0 0 4.4815 -2.7419 4.3249 C 0 0 0 0 0 0 5.2239 -3.0390 3.1663 C 0 0 0 0 0 0 4.6511 -2.8421 1.8956 C 0 0 0 0 0 0 3.3355 -2.3531 1.7841 C 0 0 0 0 0 0 -0.1863 -3.1879 4.1507 C 0 0 0 0 0 0 -1.6068 -3.4231 3.6171 C 0 0 0 0 0 0 -1.5779 -3.3887 2.2042 O 0 0 0 0 0 0 6.1006 3.8567 -0.0989 H 0 0 0 0 0 0 6.0772 3.3959 1.6019 H 0 0 0 0 0 0 6.9433 2.3958 0.4389 H 0 0 0 0 0 0 4.0448 2.4600 2.3360 H 0 0 0 0 0 0 3.2003 0.3679 -2.0873 H 0 0 0 0 0 0 5.6781 2.7994 -2.3267 H 0 0 0 0 0 0 6.5260 1.3394 -1.7927 H 0 0 0 0 0 0 5.2167 1.2236 -2.9659 H 0 0 0 0 0 0 0.7283 -0.0355 0.3967 H 0 0 0 0 0 0 2.6167 -2.0155 5.1134 H 0 0 0 0 0 0 4.9230 -2.8859 5.3004 H 0 0 0 0 0 0 6.2339 -3.4131 3.2518 H 0 0 0 0 0 0 5.2210 -3.0624 1.0045 H 0 0 0 0 0 0 2.9076 -2.1974 0.8034 H 0 0 0 0 0 0 0.5139 -3.8942 3.7025 H 0 0 0 0 0 0 -0.1623 -3.3719 5.2260 H 0 0 0 0 0 0 -1.9635 -4.4033 3.9368 H 0 0 0 0 0 0 -2.3136 -2.6861 4.0030 H 0 0 0 0 0 0 -2.4445 -3.5831 1.8751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02883111 > 19_R_18_11_21_20 > 43.949 > 0.000120721 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC02883111-1175 $$$$ ZINC02883111 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.9798 3.1575 0.5343 C 0 0 0 0 0 0 4.7724 2.2658 0.3089 C 0 0 0 0 0 0 3.8189 2.1192 1.3380 C 0 0 0 0 0 0 2.6854 1.2960 1.1718 C 0 0 0 0 0 0 2.5011 0.6230 -0.0613 C 0 0 0 0 0 0 3.4545 0.7611 -1.0876 C 0 0 0 0 0 0 4.5911 1.5768 -0.9125 C 0 0 0 0 0 0 5.5980 1.7056 -2.0414 C 0 0 0 0 0 0 1.4030 -0.1547 -0.3032 O 0 0 0 0 0 0 1.7588 1.1399 2.2977 C 0 0 0 0 0 0 1.2002 -0.0498 2.8480 C 0 0 0 0 0 0 0.4516 0.3754 3.8571 C 0 0 0 0 0 0 0.4946 1.7343 3.9620 N 0 0 0 0 0 0 1.3173 2.2140 2.9845 N 0 0 0 0 0 0 0.0201 2.3116 4.6444 H 0 0 0 0 0 0 -0.1800 -0.7317 4.5432 C 0 0 0 0 0 0 -0.9506 -0.6493 5.4991 O 0 0 0 0 0 0 0.2404 -1.8403 3.8884 N 0 0 0 0 0 0 1.1705 -1.5416 2.7635 C 0 0 2 0 0 0 0.7294 -1.8930 1.8294 H 0 0 0 0 0 0 2.5769 -2.1098 2.9282 C 0 0 0 0 0 0 3.1374 -2.3511 4.2042 C 0 0 0 0 0 0 4.4455 -2.8601 4.3213 C 0 0 0 0 0 0 5.2054 -3.1255 3.1664 C 0 0 0 0 0 0 4.6569 -2.8793 1.8936 C 0 0 0 0 0 0 3.3484 -2.3731 1.7763 C 0 0 0 0 0 0 -0.2275 -3.2013 4.1327 C 0 0 0 0 0 0 -1.6659 -3.3944 3.6309 C 0 0 0 0 0 0 -1.6772 -3.2962 2.2210 O 0 0 0 0 0 0 6.0066 3.9579 -0.2052 H 0 0 0 0 0 0 5.9557 3.6172 1.5227 H 0 0 0 0 0 0 6.9007 2.5796 0.4565 H 0 0 0 0 0 0 3.9525 2.6331 2.2791 H 0 0 0 0 0 0 3.3001 0.2386 -2.0204 H 0 0 0 0 0 0 5.6736 2.7428 -2.3683 H 0 0 0 0 0 0 6.5825 1.3705 -1.7148 H 0 0 0 0 0 0 5.3090 1.1037 -2.9032 H 0 0 0 0 0 0 0.7097 0.0000 0.3205 H 0 0 0 0 0 0 2.5763 -2.1418 5.1026 H 0 0 0 0 0 0 4.8692 -3.0413 5.2984 H 0 0 0 0 0 0 6.2104 -3.5114 3.2560 H 0 0 0 0 0 0 5.2403 -3.0732 1.0051 H 0 0 0 0 0 0 2.9406 -2.1791 0.7939 H 0 0 0 0 0 0 0.4424 -3.9192 3.6573 H 0 0 0 0 0 0 -0.1805 -3.3982 5.2048 H 0 0 0 0 0 0 -2.0279 -4.3827 3.9184 H 0 0 0 0 0 0 -2.3498 -2.6648 4.0685 H 0 0 0 0 0 0 -2.5481 -3.4927 1.9047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC02883111 > 19_R_18_11_21_20 > 39.1496 > 8.14271e-05 > 1 > 19_R_18_11_21_20 > 19_R_18_11_21_20 > ZINC02883111-1176 $$$$ ZINC02884767 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7276 1.8112 -0.7260 C 0 0 0 0 0 0 -0.7067 1.2630 0.2723 C 0 0 0 0 0 0 -1.1652 1.5563 1.5837 O 0 0 0 0 0 0 -0.3974 1.1572 2.6575 C 0 0 0 0 0 0 0.8303 0.4587 2.5366 C 0 0 0 0 0 0 1.5684 0.0739 3.6780 C 0 0 0 0 0 0 1.0679 0.3979 4.9653 C 0 0 0 0 0 0 -0.1499 1.0949 5.0900 C 0 0 0 0 0 0 -0.8806 1.4724 3.9457 C 0 0 0 0 0 0 -2.1909 2.2205 4.1000 C 0 0 0 0 0 0 1.9176 -0.0733 6.4895 S 0 0 0 0 0 0 3.3607 0.1721 6.3593 O 0 0 0 0 0 0 1.1678 0.4165 7.6557 O 0 0 0 0 0 0 1.7697 -1.7907 6.5358 N 0 0 0 0 0 0 0.6935 -2.5601 6.2855 C 0 0 0 0 0 0 -0.6240 -2.0924 6.5347 C 0 0 0 0 0 0 -1.7457 -2.9051 6.2574 C 0 0 0 0 0 0 -1.5192 -4.1893 5.7344 C 0 0 0 0 0 0 -2.3923 -5.2009 5.3669 C 0 0 0 0 0 0 -1.5683 -6.2279 4.9246 N 0 0 0 0 0 0 -1.8811 -7.1267 4.5814 H 0 0 0 0 0 0 -0.2293 -5.9054 4.9989 N 0 0 0 0 0 0 -0.2405 -4.6558 5.4990 C 0 0 0 0 0 0 0.8880 -3.8642 5.7698 C 0 0 0 0 0 0 2.8774 -0.6739 3.4824 C 0 0 0 0 0 0 -2.7056 1.3543 -0.5735 H 0 0 0 0 0 0 -1.8407 2.8898 -0.6145 H 0 0 0 0 0 0 -1.4187 1.6100 -1.7517 H 0 0 0 0 0 0 -0.6035 0.1853 0.1365 H 0 0 0 0 0 0 0.2648 1.7273 0.0952 H 0 0 0 0 0 0 1.2262 0.2054 1.5655 H 0 0 0 0 0 0 -0.5206 1.3364 6.0753 H 0 0 0 0 0 0 -3.0042 1.6501 3.6507 H 0 0 0 0 0 0 -2.4352 2.3968 5.1477 H 0 0 0 0 0 0 -2.1334 3.1859 3.5963 H 0 0 0 0 0 0 2.6645 -2.2513 6.5385 H 0 0 0 0 0 0 -0.7881 -1.1097 6.9524 H 0 0 0 0 0 0 -2.7468 -2.5480 6.4474 H 0 0 0 0 0 0 -3.4677 -5.3027 5.3707 H 0 0 0 0 0 0 1.8735 -4.2578 5.5726 H 0 0 0 0 0 0 3.7195 -0.0582 3.7998 H 0 0 0 0 0 0 2.8895 -1.6013 4.0536 H 0 0 0 0 0 0 3.0364 -0.9347 2.4360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02884767 > 18.9331 > 6.26127e-05 > 1 > ZINC02884767-1177 $$$$ ZINC02884767 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7330 1.8779 -0.7288 C 0 0 0 0 0 0 -0.7090 1.3240 0.2631 C 0 0 0 0 0 0 -1.1662 1.6049 1.5777 O 0 0 0 0 0 0 -0.3982 1.1952 2.6471 C 0 0 0 0 0 0 0.8322 0.5028 2.5190 C 0 0 0 0 0 0 1.5705 0.1068 3.6565 C 0 0 0 0 0 0 1.0675 0.4130 4.9471 C 0 0 0 0 0 0 -0.1525 1.1049 5.0790 C 0 0 0 0 0 0 -0.8834 1.4935 3.9386 C 0 0 0 0 0 0 -2.1966 2.2349 4.1007 C 0 0 0 0 0 0 1.9191 -0.0714 6.4661 S 0 0 0 0 0 0 3.3613 0.1823 6.3384 O 0 0 0 0 0 0 1.1682 0.4035 7.6378 O 0 0 0 0 0 0 1.7808 -1.7917 6.4951 N 0 0 0 0 0 0 0.7129 -2.5675 6.2453 C 0 0 0 0 0 0 -0.6052 -2.1065 6.4592 C 0 0 0 0 0 0 -1.7140 -2.9322 6.1804 C 0 0 0 0 0 0 -1.5327 -4.2440 5.6880 C 0 0 0 0 0 0 -2.3620 -5.3466 5.2993 C 0 0 0 0 0 0 -1.6480 -6.3744 4.9045 N 0 0 0 0 0 0 0.3916 -6.6213 4.7760 H 0 0 0 0 0 0 -0.3531 -5.9848 5.0223 N 0 0 0 0 0 0 -0.1988 -4.6928 5.4938 C 0 0 0 0 0 0 0.9153 -3.8787 5.7674 C 0 0 0 0 0 0 2.8833 -0.6321 3.4534 C 0 0 0 0 0 0 -2.7095 1.4171 -0.5787 H 0 0 0 0 0 0 -1.8490 2.9551 -0.6079 H 0 0 0 0 0 0 -1.4253 1.6863 -1.7567 H 0 0 0 0 0 0 -0.6032 0.2478 0.1180 H 0 0 0 0 0 0 0.2609 1.7924 0.0886 H 0 0 0 0 0 0 1.2301 0.2637 1.5452 H 0 0 0 0 0 0 -0.5246 1.3340 6.0667 H 0 0 0 0 0 0 -3.0075 1.6667 3.6442 H 0 0 0 0 0 0 -2.4423 2.3982 5.1501 H 0 0 0 0 0 0 -2.1425 3.2062 3.6081 H 0 0 0 0 0 0 2.6761 -2.2454 6.5483 H 0 0 0 0 0 0 -0.7822 -1.1166 6.8554 H 0 0 0 0 0 0 -2.7134 -2.5615 6.3508 H 0 0 0 0 0 0 -3.4405 -5.4141 5.2993 H 0 0 0 0 0 0 1.9081 -4.2657 5.6010 H 0 0 0 0 0 0 3.7220 -0.0133 3.7740 H 0 0 0 0 0 0 2.9016 -1.5629 4.0188 H 0 0 0 0 0 0 3.0420 -0.8845 2.4049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 23 2 0 0 0 19 39 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02884767 > -0.518663 > 8.23168e-05 > 1 > ZINC02884767-1178 $$$$ ZINC02884887 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2179 10.5346 -6.7066 C 0 0 0 0 0 0 4.1503 9.6274 -5.6163 O 0 0 0 0 0 0 3.5895 8.3882 -5.8345 C 0 0 0 0 0 0 3.0480 7.9636 -7.0686 C 0 0 0 0 0 0 2.4912 6.6781 -7.1931 C 0 0 0 0 0 0 2.4630 5.7867 -6.0917 C 0 0 0 0 0 0 3.0150 6.2010 -4.8534 C 0 0 0 0 0 0 3.5621 7.4987 -4.7453 C 0 0 0 0 0 0 3.0213 5.3268 -3.6634 C 0 0 0 0 0 0 2.6568 5.6723 -2.3941 C 0 0 0 0 0 0 2.8514 4.5472 -1.6194 N 0 0 0 0 0 0 3.3256 3.4892 -2.3255 N 0 0 0 0 0 0 3.4352 3.9706 -3.5427 C 0 0 0 0 0 0 3.9038 3.2240 -4.5368 N 0 0 0 0 0 0 2.5260 4.3881 0.0620 S 0 0 0 0 0 0 2.0426 5.7114 0.4913 O 0 0 0 0 0 0 3.7304 3.7856 0.6559 O 0 0 0 0 0 0 1.1739 3.2144 0.1261 C 0 0 0 0 0 0 1.4439 1.8386 -0.0137 C 0 0 0 0 0 0 0.3844 0.9102 0.0334 C 0 0 0 0 0 0 -0.9381 1.3610 0.2222 C 0 0 0 0 0 0 -1.2048 2.7384 0.3639 C 0 0 0 0 0 0 -0.1471 3.6693 0.3161 C 0 0 0 0 0 0 1.9069 4.5256 -6.1593 O 0 0 0 0 0 0 1.2758 4.1214 -7.3657 C 0 0 0 0 0 0 4.6962 11.4570 -6.3775 H 0 0 0 0 0 0 4.8128 10.1293 -7.5262 H 0 0 0 0 0 0 3.2233 10.7919 -7.0732 H 0 0 0 0 0 0 3.0444 8.6057 -7.9356 H 0 0 0 0 0 0 2.0863 6.4021 -8.1539 H 0 0 0 0 0 0 3.9854 7.8226 -3.8059 H 0 0 0 0 0 0 2.2850 6.5959 -1.9763 H 0 0 0 0 0 0 3.6072 3.5115 -5.4595 H 0 0 0 0 0 0 3.9388 2.2310 -4.3745 H 0 0 0 0 0 0 2.4633 1.5100 -0.1633 H 0 0 0 0 0 0 0.5874 -0.1457 -0.0763 H 0 0 0 0 0 0 -1.7498 0.6479 0.2589 H 0 0 0 0 0 0 -2.2197 3.0801 0.5103 H 0 0 0 0 0 0 -0.3423 4.7263 0.4267 H 0 0 0 0 0 0 0.8636 3.1207 -7.2363 H 0 0 0 0 0 0 0.4508 4.7854 -7.6274 H 0 0 0 0 0 0 1.9858 4.0798 -8.1928 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC02884887 > 1.32872 > 4.85219e-05 > 1 > ZINC02884887-1179 $$$$ ZINC02889561 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.1204 -0.1651 0.1935 C 0 0 0 0 0 0 -2.7401 1.2912 0.1300 C 0 0 0 0 0 0 -1.3860 1.7697 0.0846 C 0 0 0 0 0 0 -1.2749 3.1343 0.0276 C 0 0 0 0 0 0 -0.1262 3.8911 -0.0292 N 0 0 0 0 0 0 0.9639 3.1776 -0.0164 C 0 0 0 0 0 0 1.0187 1.7645 0.0528 N 0 0 0 0 0 0 -0.1057 0.9989 0.0979 C 0 0 0 0 0 0 -0.0751 -0.2321 0.1473 O 0 0 0 0 0 0 2.3579 1.1520 0.0683 C 0 0 0 0 0 0 2.8589 0.8310 -1.3527 C 0 0 0 0 0 0 4.2404 0.1673 -1.3554 C 0 0 0 0 0 0 4.6311 -0.0348 -2.7049 O 0 0 0 0 0 0 5.8522 -0.6238 -2.9509 C 0 0 0 0 0 0 6.7503 -1.0557 -1.9424 C 0 0 0 0 0 0 7.9805 -1.6486 -2.2896 C 0 0 0 0 0 0 8.3279 -1.8172 -3.6430 C 0 0 0 0 0 0 7.4422 -1.3918 -4.6503 C 0 0 0 0 0 0 6.2129 -0.7995 -4.3020 C 0 0 0 0 0 0 -2.8397 3.8876 0.0441 S 0 0 0 0 0 0 -3.6455 2.3331 0.1112 C 0 0 0 0 0 0 -5.1249 2.3626 0.1906 C 0 0 0 0 0 0 -5.7576 1.5083 0.7985 O 0 0 0 0 0 0 -5.7587 3.3218 -0.4745 N 0 0 0 0 0 0 -2.9263 -0.5771 1.1837 H 0 0 0 0 0 0 -4.1734 -0.3341 -0.0289 H 0 0 0 0 0 0 -2.5554 -0.7569 -0.5264 H 0 0 0 0 0 0 1.9452 3.6529 -0.0641 H 0 0 0 0 0 0 3.0733 1.8015 0.5761 H 0 0 0 0 0 0 2.3440 0.2368 0.6641 H 0 0 0 0 0 0 2.1505 0.1697 -1.8546 H 0 0 0 0 0 0 2.9028 1.7437 -1.9482 H 0 0 0 0 0 0 4.9623 0.8093 -0.8478 H 0 0 0 0 0 0 4.1942 -0.7857 -0.8256 H 0 0 0 0 0 0 6.5198 -0.9456 -0.8942 H 0 0 0 0 0 0 8.6586 -1.9758 -1.5149 H 0 0 0 0 0 0 9.2713 -2.2727 -3.9082 H 0 0 0 0 0 0 7.7034 -1.5198 -5.6907 H 0 0 0 0 0 0 5.5359 -0.4755 -5.0788 H 0 0 0 0 0 0 -5.2362 4.0088 -0.9922 H 0 0 0 0 0 0 -6.7650 3.3310 -0.4394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 21 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 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 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 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC02889561 > 3.78695 > 6.40153e-05 > 1 > ZINC02889561-1180 $$$$ ZINC02889987 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.7854 6.9690 7.2609 C 0 0 0 0 0 0 2.7214 6.1598 5.9821 C 0 0 0 0 0 0 1.8218 5.0795 5.8722 C 0 0 0 0 0 0 1.7637 4.3262 4.6837 C 0 0 0 0 0 0 2.6097 4.6445 3.6019 C 0 0 0 0 0 0 3.5044 5.7289 3.7091 C 0 0 0 0 0 0 3.5628 6.4823 4.8976 C 0 0 0 0 0 0 2.5331 3.8471 2.3181 C 0 0 0 0 0 0 1.5173 4.3932 1.4264 N 0 0 2 0 0 0 1.6671 4.1454 -0.2595 S 0 0 0 0 0 0 3.0636 4.4327 -0.6176 O 0 0 0 0 0 0 0.5586 4.8713 -0.8921 O 0 0 0 0 0 0 1.3811 2.3853 -0.4278 C 0 0 0 0 0 0 0.2516 1.8072 0.1796 C 0 0 0 0 0 0 0.0350 0.4187 0.0774 C 0 0 0 0 0 0 0.9552 -0.3968 -0.6275 C 0 0 0 0 0 0 2.0809 0.1990 -1.2385 C 0 0 0 0 0 0 2.2994 1.5872 -1.1348 C 0 0 0 0 0 0 0.7988 -1.7984 -0.7830 N 0 0 0 0 0 0 -0.0166 -2.6606 -0.0706 C 0 0 0 0 0 0 -0.7826 -2.3862 0.8510 O 0 0 0 0 0 0 0.1741 -3.8908 -0.5521 O 0 0 0 0 0 0 -0.5497 -4.9701 0.0141 C 0 0 0 0 0 0 3.5190 6.5376 7.9422 H 0 0 0 0 0 0 3.0719 8.0007 7.0550 H 0 0 0 0 0 0 1.8171 6.9834 7.7619 H 0 0 0 0 0 0 1.1714 4.8256 6.6969 H 0 0 0 0 0 0 1.0654 3.5055 4.6034 H 0 0 0 0 0 0 4.1479 5.9875 2.8800 H 0 0 0 0 0 0 4.2546 7.3092 4.9713 H 0 0 0 0 0 0 2.3094 2.8007 2.5295 H 0 0 0 0 0 0 3.5085 3.8673 1.8289 H 0 0 0 0 0 0 1.3016 5.3665 1.6342 H 0 0 0 0 0 0 -0.4433 2.4360 0.7171 H 0 0 0 0 0 0 -0.8482 0.0066 0.5421 H 0 0 0 0 0 0 2.7910 -0.4036 -1.7862 H 0 0 0 0 0 0 3.1640 2.0445 -1.5937 H 0 0 0 0 0 0 1.3799 -2.2623 -1.4623 H 0 0 0 0 0 0 -0.3217 -5.0760 1.0755 H 0 0 0 0 0 0 -1.6241 -4.8173 -0.0967 H 0 0 0 0 0 0 -0.2838 -5.9007 -0.4869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC02889987 > -32.8648 > 0.000225322 > 1 > 9_R_10_8_33 > 9_R_10_8_33 > ZINC02889987-1181 $$$$ ZINC02890243 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.1544 4.7555 4.7885 C 0 0 0 0 0 0 -3.2610 4.0114 3.8179 C 0 0 0 0 0 0 -3.2453 2.6031 3.8061 C 0 0 0 0 0 0 -2.4128 1.9114 2.9062 C 0 0 0 0 0 0 -1.5793 2.6181 2.0050 C 0 0 0 0 0 0 -1.5998 4.0338 2.0284 C 0 0 0 0 0 0 -2.4345 4.7241 2.9274 C 0 0 0 0 0 0 -0.7369 1.9137 1.0844 N 0 0 0 0 0 0 0.0386 0.8642 1.4081 C 0 0 0 0 0 0 0.1519 0.3433 2.5171 O 0 0 0 0 0 0 0.8221 0.3575 0.2085 C 0 0 0 0 0 0 0.2373 1.1662 -0.9551 C 0 0 2 0 0 0 1.0276 1.6892 -1.4947 H 0 0 0 0 0 0 -0.6394 2.1941 -0.2275 C 0 0 0 0 0 0 -1.2093 3.1045 -0.8304 O 0 0 0 0 0 0 -0.5903 0.4026 -1.9327 N 0 0 2 0 0 0 -1.7285 -0.2377 -1.4036 N 0 0 0 0 0 0 -1.7642 -1.5650 -1.2157 C 0 0 0 0 0 0 -0.8055 -2.2939 -1.4790 O 0 0 0 0 0 0 -3.0658 -2.1015 -0.6739 C 0 0 0 0 0 0 -3.7137 -1.3850 0.3632 C 0 0 0 0 0 0 -4.9261 -1.8405 0.9130 C 0 0 0 0 0 0 -5.5075 -3.0272 0.4358 C 0 0 0 0 0 0 -4.8723 -3.7599 -0.5827 C 0 0 0 0 0 0 -3.6544 -3.3148 -1.1375 C 0 0 0 0 0 0 -3.1039 -4.0681 -2.1041 N 0 0 0 0 0 0 -3.6196 4.9483 5.7188 H 0 0 0 0 0 0 -4.4729 5.7108 4.3703 H 0 0 0 0 0 0 -5.0482 4.1753 5.0193 H 0 0 0 0 0 0 -3.8688 2.0457 4.4901 H 0 0 0 0 0 0 -2.4185 0.8308 2.9235 H 0 0 0 0 0 0 -0.9783 4.6063 1.3545 H 0 0 0 0 0 0 -2.4360 5.8045 2.9287 H 0 0 0 0 0 0 0.7036 -0.7196 0.0972 H 0 0 0 0 0 0 1.8813 0.5701 0.3529 H 0 0 0 0 0 0 -0.0227 -0.3067 -2.3989 H 0 0 0 0 0 0 -2.5803 0.2963 -1.2893 H 0 0 0 0 0 0 -3.2795 -0.4785 0.7596 H 0 0 0 0 0 0 -5.4081 -1.2821 1.7032 H 0 0 0 0 0 0 -6.4389 -3.3808 0.8534 H 0 0 0 0 0 0 -5.3342 -4.6710 -0.9346 H 0 0 0 0 0 0 -2.1149 -3.9234 -2.2830 H 0 0 0 0 0 0 -3.4011 -5.0279 -2.1996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 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 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 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 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02890243 > 12_R_16_14_11_13 > 65.8276 > 9.93324e-05 > 1 > 12_R_16_14_11_13 > 16_R_17_12_36 > 12_R_16_14_11_13 > 16_R_17_12_36 > ZINC02890243-1182 $$$$ ZINC02898108 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 3.7014 -0.8372 -1.2432 C 0 0 0 0 0 0 2.4151 -0.0471 -1.0810 C 0 0 0 0 0 0 1.1783 -0.7203 -1.1429 C 0 0 0 0 0 0 -0.0284 -0.0125 -0.9936 C 0 0 0 0 0 0 -0.0174 1.3836 -0.7762 C 0 0 0 0 0 0 1.2256 2.0560 -0.7185 C 0 0 0 0 0 0 2.4388 1.3508 -0.8666 C 0 0 0 0 0 0 3.7546 2.1053 -0.7883 C 0 0 0 0 0 0 -1.2276 2.1256 -0.6483 N 0 0 0 0 0 0 -2.4148 1.7508 -0.1386 C 0 0 0 0 0 0 -2.6919 0.6449 0.3271 O 0 0 0 0 0 0 -3.2929 2.9034 -0.2352 C 0 0 0 0 0 0 -4.5852 2.8985 0.1663 C 0 0 0 0 0 0 -5.5706 3.9941 0.1937 C 0 0 0 0 0 0 -5.2360 5.3066 0.5928 C 0 0 0 0 0 0 -6.2126 6.3193 0.6042 C 0 0 0 0 0 0 -7.5308 6.0227 0.2187 C 0 0 0 0 0 0 -7.8921 4.7224 -0.1805 C 0 0 0 0 0 0 -6.9002 3.7103 -0.1878 C 0 0 0 0 0 0 -9.2112 4.5317 -0.5396 O 0 0 0 0 0 0 -9.6053 3.2336 -0.9590 C 0 0 0 0 0 0 -8.4877 6.9898 0.2263 O 0 0 0 0 0 0 -2.5208 3.9587 -0.8675 C 0 0 0 0 0 0 -2.8516 5.0904 -1.2080 O 0 0 0 0 0 0 -1.3110 3.4502 -1.0603 N 0 0 0 0 0 0 4.2694 -0.4724 -2.0991 H 0 0 0 0 0 0 4.3205 -0.7465 -0.3504 H 0 0 0 0 0 0 3.5009 -1.8969 -1.4032 H 0 0 0 0 0 0 1.1447 -1.7879 -1.3057 H 0 0 0 0 0 0 -0.9598 -0.5570 -1.0531 H 0 0 0 0 0 0 1.2591 3.1204 -0.5406 H 0 0 0 0 0 0 4.3134 1.9963 -1.7180 H 0 0 0 0 0 0 3.5975 3.1703 -0.6163 H 0 0 0 0 0 0 4.3653 1.7227 0.0298 H 0 0 0 0 0 0 -4.9481 1.9755 0.5977 H 0 0 0 0 0 0 -4.2302 5.5493 0.9011 H 0 0 0 0 0 0 -5.9509 7.3220 0.9080 H 0 0 0 0 0 0 -7.1386 2.7023 -0.4892 H 0 0 0 0 0 0 -9.0569 2.9181 -1.8477 H 0 0 0 0 0 0 -9.4633 2.4981 -0.1660 H 0 0 0 0 0 0 -10.6653 3.2431 -1.2128 H 0 0 0 0 0 0 -9.3001 6.6019 -0.0694 H 0 0 0 0 0 0 -0.5121 3.8250 -1.5451 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC02898108 > 7.16253 > 5.93566e-05 > 1 > ZINC02898108-1183 $$$$ ZINC02906730 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1531 -4.4137 0.3744 C 0 0 0 0 0 0 0.1059 -2.9023 0.2844 C 0 0 0 0 0 0 -1.1080 -2.2173 0.4885 C 0 0 0 0 0 0 -1.1512 -0.8123 0.4039 C 0 0 0 0 0 0 0.0204 -0.0726 0.1173 C 0 0 0 0 0 0 1.2337 -0.7693 -0.0921 C 0 0 0 0 0 0 1.2758 -2.1741 -0.0080 C 0 0 0 0 0 0 -0.0495 1.3474 0.0130 N 0 0 0 0 0 0 0.8847 2.2755 0.2886 C 0 0 0 0 0 0 2.0279 2.0610 0.6933 O 0 0 0 0 0 0 0.2781 3.5688 0.0278 C 0 0 0 0 0 0 0.9276 4.7466 0.1768 C 0 0 0 0 0 0 0.4329 6.1257 0.0174 C 0 0 0 0 0 0 -0.8400 6.5333 0.4732 C 0 0 0 0 0 0 -1.2676 7.8623 0.2996 C 0 0 0 0 0 0 -0.4219 8.7917 -0.3289 C 0 0 0 0 0 0 0.8529 8.4130 -0.7899 C 0 0 0 0 0 0 1.2731 7.0717 -0.6094 C 0 0 0 0 0 0 1.6085 9.3984 -1.3926 O 0 0 0 0 0 0 2.8950 9.0457 -1.8794 C 0 0 0 0 0 0 -0.8191 10.0813 -0.5025 O 0 0 0 0 0 0 -1.0693 3.3047 -0.4460 C 0 0 0 0 0 0 -1.9375 4.0759 -0.8427 O 0 0 0 0 0 0 -1.2105 1.9864 -0.4060 N 0 0 0 0 0 0 -0.0302 -4.8553 -0.6054 H 0 0 0 0 0 0 1.1279 -4.7523 0.7268 H 0 0 0 0 0 0 -0.6015 -4.7876 1.0670 H 0 0 0 0 0 0 -2.0107 -2.7668 0.7146 H 0 0 0 0 0 0 -2.0928 -0.3142 0.5802 H 0 0 0 0 0 0 2.1452 -0.2371 -0.3240 H 0 0 0 0 0 0 2.2126 -2.6881 -0.1698 H 0 0 0 0 0 0 1.9478 4.6883 0.5312 H 0 0 0 0 0 0 -1.4985 5.8344 0.9667 H 0 0 0 0 0 0 -2.2430 8.1683 0.6479 H 0 0 0 0 0 0 2.2423 6.7436 -0.9509 H 0 0 0 0 0 0 3.5457 8.7023 -1.0740 H 0 0 0 0 0 0 2.8327 8.2741 -2.6482 H 0 0 0 0 0 0 3.3626 9.9214 -2.3294 H 0 0 0 0 0 0 -0.1233 10.5462 -0.9469 H 0 0 0 0 0 0 -1.9605 1.3983 -0.7304 H 0 0 0 0 0 0 1 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 24 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 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 17 2 0 0 0 16 21 1 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 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC02906730 > 8.82358 > 0.000103301 > 1 > ZINC02906730-1184 $$$$ ZINC02907399 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.8989 -8.9052 0.4709 C 0 0 0 0 0 0 7.0010 -7.6855 0.4448 C 0 0 0 0 0 0 5.6490 -7.8080 0.0683 C 0 0 0 0 0 0 4.8164 -6.6726 0.0390 C 0 0 0 0 0 0 5.3266 -5.3976 0.3797 C 0 0 0 0 0 0 6.6850 -5.2843 0.7579 C 0 0 0 0 0 0 7.5166 -6.4201 0.7877 C 0 0 0 0 0 0 4.4618 -4.2646 0.3672 N 0 0 0 0 0 0 4.7400 -2.9760 0.0978 C 0 0 0 0 0 0 5.8475 -2.5169 -0.1836 O 0 0 0 0 0 0 3.4880 -2.2477 0.2078 C 0 0 0 0 0 0 3.3669 -0.9209 -0.0298 C 0 0 0 0 0 0 2.1907 -0.0368 0.0924 C 0 0 0 0 0 0 1.2846 -0.1371 1.1702 C 0 0 0 0 0 0 0.1712 0.7196 1.2532 C 0 0 0 0 0 0 -0.0498 1.6932 0.2613 C 0 0 0 0 0 0 0.8507 1.8171 -0.8239 C 0 0 0 0 0 0 1.9610 0.9513 -0.8928 C 0 0 0 0 0 0 2.8068 1.1012 -1.9516 O 0 0 0 0 0 0 0.7244 2.7399 -1.8429 O 0 0 0 0 0 0 -0.3905 3.6189 -1.8100 C 0 0 0 0 0 0 2.4690 -3.2260 0.5463 C 0 0 0 0 0 0 1.2623 -3.0902 0.7287 O 0 0 0 0 0 0 3.1027 -4.3884 0.6271 N 0 0 0 0 0 0 8.3873 -9.0330 -0.4954 H 0 0 0 0 0 0 8.6705 -8.8042 1.2348 H 0 0 0 0 0 0 7.3269 -9.8074 0.6892 H 0 0 0 0 0 0 5.2462 -8.7729 -0.2047 H 0 0 0 0 0 0 3.7885 -6.7949 -0.2678 H 0 0 0 0 0 0 7.1050 -4.3271 1.0321 H 0 0 0 0 0 0 8.5529 -6.3120 1.0743 H 0 0 0 0 0 0 4.2710 -0.3952 -0.3056 H 0 0 0 0 0 0 1.4404 -0.8697 1.9477 H 0 0 0 0 0 0 -0.5154 0.6266 2.0820 H 0 0 0 0 0 0 -0.9143 2.3313 0.3572 H 0 0 0 0 0 0 2.4707 1.8019 -2.4934 H 0 0 0 0 0 0 -0.3774 4.2462 -0.9177 H 0 0 0 0 0 0 -0.3548 4.2789 -2.6767 H 0 0 0 0 0 0 -1.3324 3.0701 -1.8527 H 0 0 0 0 0 0 2.7680 -5.3061 0.8693 H 0 0 0 0 0 0 1 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 24 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 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 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC02907399 > 12.153 > 5.44106e-05 > 1 > ZINC02907399-1185 $$$$ ZINC02911114 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.3657 3.1154 -0.1864 C 0 0 0 0 0 0 2.8862 4.2483 0.5247 C 0 0 0 0 0 0 1.5154 4.3676 0.8595 C 0 0 0 0 0 0 0.6692 3.3213 0.4558 C 0 0 0 0 0 0 1.1315 2.2289 -0.2294 C 0 0 0 0 0 0 2.4842 2.0782 -0.5775 C 0 0 0 0 0 0 -0.0294 1.3411 -0.4836 C 0 0 0 0 0 0 0.0375 0.2631 -1.0763 O 0 0 0 0 0 0 -1.1166 1.9538 0.0618 N 0 0 0 0 0 0 -0.7907 3.1401 0.6463 C 0 0 0 0 0 0 -1.5175 3.9364 1.2422 O 0 0 0 0 0 0 -2.4436 1.4196 0.0196 C 0 0 0 0 0 0 -2.6881 0.0654 0.3511 C 0 0 0 0 0 0 -3.9933 -0.4575 0.2980 C 0 0 0 0 0 0 -5.0707 0.3658 -0.0792 C 0 0 0 0 0 0 -4.8489 1.7244 -0.3995 C 0 0 0 0 0 0 -3.5352 2.2376 -0.3600 C 0 0 0 0 0 0 -5.9800 2.6157 -0.8217 C 0 0 0 0 0 0 -5.8138 3.5184 -1.6393 O 0 0 0 0 0 0 -7.1456 2.3989 -0.2026 N 0 0 0 0 0 0 -8.3498 3.1817 -0.4441 C 0 0 0 0 0 0 -9.5325 2.6444 0.3750 C 0 0 0 0 0 0 -10.8191 3.4478 0.1447 C 0 0 0 0 0 0 -11.8543 2.8906 0.9267 O 0 0 0 0 0 0 4.4158 3.0445 -0.4323 H 0 0 0 0 0 0 3.5760 5.0288 0.8135 H 0 0 0 0 0 0 1.1309 5.2216 1.4001 H 0 0 0 0 0 0 2.8295 1.2085 -1.1195 H 0 0 0 0 0 0 -1.8776 -0.5891 0.6400 H 0 0 0 0 0 0 -4.1657 -1.4965 0.5396 H 0 0 0 0 0 0 -6.0625 -0.0591 -0.1343 H 0 0 0 0 0 0 -3.3784 3.2749 -0.6258 H 0 0 0 0 0 0 -7.1702 1.6740 0.4966 H 0 0 0 0 0 0 -8.1543 4.2245 -0.1874 H 0 0 0 0 0 0 -8.5869 3.1565 -1.5095 H 0 0 0 0 0 0 -9.7119 1.5993 0.1176 H 0 0 0 0 0 0 -9.2829 2.6648 1.4370 H 0 0 0 0 0 0 -10.6756 4.4931 0.4229 H 0 0 0 0 0 0 -11.1056 3.4236 -0.9079 H 0 0 0 0 0 0 -12.6491 3.3863 0.7899 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 20 1 0 0 0 20 21 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC02911114 > 53.3251 > 5.25451e-05 > 1 > ZINC02911114-1186 $$$$ ZINC02914418 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.6173 1.8661 7.4242 C 0 0 0 0 0 0 -2.1249 1.8824 5.9844 C 0 0 0 0 0 0 -2.7561 2.4045 4.9045 C 0 0 0 0 0 0 -2.1382 2.3297 3.4857 C 0 0 2 0 0 0 -1.8952 3.7212 2.9110 C 0 0 0 0 0 0 -1.0597 4.7363 3.4126 C 0 0 0 0 0 0 -1.0065 5.9611 2.7091 C 0 0 0 0 0 0 -1.7748 6.1548 1.5341 C 0 0 0 0 0 0 -2.6091 5.1269 1.0403 C 0 0 0 0 0 0 -2.6439 3.9196 1.7564 C 0 0 0 0 0 0 -3.3824 2.7679 1.4881 N 0 0 0 0 0 0 -3.1455 1.8295 2.4116 C 0 0 0 0 0 0 -3.6495 0.7094 2.4201 O 0 0 0 0 0 0 -0.8262 1.5057 3.5193 C 0 0 0 0 0 0 -0.3058 1.0458 4.6916 C 0 0 0 0 0 0 -0.8907 1.2958 5.9024 O 0 0 0 0 0 0 0.8527 0.3117 4.8718 N 0 0 0 0 0 0 -0.2152 1.1535 2.1867 C 0 0 0 0 0 0 -0.2677 1.8721 1.1868 O 0 0 0 0 0 0 0.4069 -0.0470 2.1730 O 0 0 0 0 0 0 0.9740 -0.5205 0.9631 C 0 0 0 0 0 0 -4.1591 2.9083 5.0595 C 0 0 0 0 0 0 -5.0061 2.3923 5.7916 O 0 0 0 0 0 0 -4.4201 3.9761 4.2920 O 0 0 0 0 0 0 -5.7238 4.5217 4.2547 C 0 0 0 0 0 0 -5.8076 5.5784 3.1753 C 0 0 0 0 0 0 -6.6325 5.5192 2.1186 C 0 0 0 0 0 0 -1.8108 1.5945 8.1057 H 0 0 0 0 0 0 -2.9906 2.8458 7.7233 H 0 0 0 0 0 0 -3.4180 1.1356 7.5444 H 0 0 0 0 0 0 -0.4763 4.5828 4.3090 H 0 0 0 0 0 0 -0.3719 6.7572 3.0710 H 0 0 0 0 0 0 -1.7203 7.0971 1.0089 H 0 0 0 0 0 0 -3.1971 5.2688 0.1456 H 0 0 0 0 0 0 -3.9896 2.6582 0.6930 H 0 0 0 0 0 0 1.2375 -0.1819 4.0759 H 0 0 0 0 0 0 1.0194 -0.1279 5.7656 H 0 0 0 0 0 0 1.7481 0.1593 0.6045 H 0 0 0 0 0 0 0.2109 -0.6176 0.1896 H 0 0 0 0 0 0 1.4255 -1.4997 1.1209 H 0 0 0 0 0 0 -6.4554 3.7366 4.0557 H 0 0 0 0 0 0 -5.9678 4.9672 5.2199 H 0 0 0 0 0 0 -5.1427 6.4229 3.2874 H 0 0 0 0 0 0 -7.3058 4.6857 1.9779 H 0 0 0 0 0 0 -6.6446 6.3055 1.3780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 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 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 2 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC02914418 > 4_R_12_3_14_5 > 22.7343 > 8.46442e-05 > 1 > 4_R_12_3_14_5 > 4_R_12_3_14_5 > ZINC02914418-1187 $$$$ ZINC02927738 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.5546 -2.9120 1.2179 C 0 0 0 0 0 0 -2.9878 -1.5157 1.1235 N 0 0 0 0 0 0 -2.0002 -0.5171 1.1124 C 0 0 0 0 0 0 -2.2800 0.8036 1.0301 C 0 0 0 0 0 0 -3.6999 1.2438 0.9414 C 0 0 0 0 0 0 -4.1085 2.5944 0.7894 C 0 0 0 0 0 0 -5.4712 2.9343 0.7043 C 0 0 0 0 0 0 -6.4524 1.9310 0.7590 C 0 0 0 0 0 0 -6.0661 0.5857 0.8908 C 0 0 0 0 0 0 -4.6995 0.2321 0.9762 C 0 0 0 0 0 0 -4.3142 -1.2255 1.0887 C 0 0 0 0 0 0 -5.1853 -2.0976 1.1310 O 0 0 0 0 0 0 -1.2013 1.7970 1.0979 C 0 0 0 0 0 0 -1.2506 2.8474 1.7328 O 0 0 0 0 0 0 -0.1243 1.4103 0.3921 N 0 0 0 0 0 0 1.1418 2.0291 0.2187 C 0 0 0 0 0 0 1.4206 3.3787 0.5435 C 0 0 0 0 0 0 2.7074 3.9217 0.3307 C 0 0 0 0 0 0 3.7122 3.0937 -0.2176 C 0 0 0 0 0 0 3.4384 1.7545 -0.5535 C 0 0 0 0 0 0 2.1482 1.2118 -0.3414 C 0 0 0 0 0 0 1.7993 -0.0888 -0.6489 O 0 0 0 0 0 0 2.7915 -0.9359 -1.2115 C 0 0 0 0 0 0 2.9980 5.3300 0.6702 N 0 3 0 0 0 0 4.1426 5.7388 0.5005 O 0 0 0 0 0 0 2.0855 6.0269 1.1005 O 0 5 0 0 0 0 -2.8628 -3.3362 2.1746 H 0 0 0 0 0 0 -3.0112 -3.5087 0.4264 H 0 0 0 0 0 0 -1.4746 -3.0309 1.1320 H 0 0 0 0 0 0 -0.9950 -0.8983 1.2232 H 0 0 0 0 0 0 -3.3920 3.4003 0.7367 H 0 0 0 0 0 0 -5.7618 3.9695 0.5972 H 0 0 0 0 0 0 -7.4993 2.1910 0.6946 H 0 0 0 0 0 0 -6.8275 -0.1815 0.9221 H 0 0 0 0 0 0 -0.1998 0.5056 -0.0473 H 0 0 0 0 0 0 0.6570 4.0221 0.9533 H 0 0 0 0 0 0 4.7032 3.4899 -0.3881 H 0 0 0 0 0 0 4.2391 1.1660 -0.9745 H 0 0 0 0 0 0 2.3619 -1.9206 -1.3957 H 0 0 0 0 0 0 3.1509 -0.5504 -2.1666 H 0 0 0 0 0 0 3.6356 -1.0674 -0.5331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 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 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 24 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 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02927738 > 34.163 > 4.70881e-05 > 1 > ZINC02927738-1188 $$$$ ZINC02928150 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.8391 1.3640 -0.9012 C 0 0 0 0 0 0 -1.6226 2.1049 -0.3858 C 0 0 0 0 0 0 -0.5802 1.3986 0.2483 C 0 0 0 0 0 0 0.5494 2.0883 0.7287 C 0 0 0 0 0 0 0.6402 3.4853 0.5787 C 0 0 0 0 0 0 -0.4014 4.1976 -0.0516 C 0 0 0 0 0 0 -1.5317 3.5041 -0.5331 C 0 0 0 0 0 0 -0.3036 5.7007 -0.2215 C 0 0 0 0 0 0 0.3656 6.0797 -1.5488 C 0 0 0 0 0 0 0.4142 7.5347 -1.7056 N 0 0 2 0 0 0 0.8585 8.1562 -3.2375 S 0 0 0 0 0 0 0.9590 9.6126 -3.0813 O 0 0 0 0 0 0 2.0019 7.3598 -3.7043 O 0 0 0 0 0 0 -0.5680 7.7763 -4.2520 C 0 0 0 0 0 0 -0.4094 7.0465 -5.4471 C 0 0 0 0 0 0 -1.5399 6.7227 -6.2248 C 0 0 0 0 0 0 -2.8217 7.1329 -5.8018 C 0 0 0 0 0 0 -2.9765 7.8544 -4.5947 C 0 0 0 0 0 0 -1.8459 8.1773 -3.8170 C 0 0 0 0 0 0 -4.3760 8.2365 -4.1456 C 0 0 0 0 0 0 -5.3208 8.4486 -5.3438 C 0 0 0 0 0 0 -5.1751 7.3466 -6.3994 C 0 0 0 0 0 0 -6.1396 6.9936 -7.0693 O 0 0 0 0 0 0 -3.9602 6.8098 -6.5786 N 0 0 0 0 0 0 -3.6075 1.3205 -0.1291 H 0 0 0 0 0 0 -3.2576 1.8627 -1.7758 H 0 0 0 0 0 0 -2.5817 0.3439 -1.1879 H 0 0 0 0 0 0 -0.6418 0.3265 0.3691 H 0 0 0 0 0 0 1.3475 1.5443 1.2127 H 0 0 0 0 0 0 1.5125 4.0049 0.9485 H 0 0 0 0 0 0 -2.3310 4.0466 -1.0177 H 0 0 0 0 0 0 -1.3058 6.1288 -0.1693 H 0 0 0 0 0 0 0.2524 6.1185 0.6189 H 0 0 0 0 0 0 1.3793 5.6782 -1.5998 H 0 0 0 0 0 0 -0.1884 5.6435 -2.3812 H 0 0 0 0 0 0 1.0062 7.9765 -1.0044 H 0 0 0 0 0 0 0.5786 6.7386 -5.7580 H 0 0 0 0 0 0 -1.4126 6.1661 -7.1422 H 0 0 0 0 0 0 -1.9395 8.7214 -2.8882 H 0 0 0 0 0 0 -4.7613 7.4420 -3.5053 H 0 0 0 0 0 0 -4.3366 9.1424 -3.5399 H 0 0 0 0 0 0 -6.3572 8.5137 -5.0114 H 0 0 0 0 0 0 -5.0868 9.3941 -5.8336 H 0 0 0 0 0 0 -3.8655 6.1409 -7.3268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 M END > ZINC02928150 > -15.502 > 0.000119 > 1 > 10_R_11_9_36 > 10_R_11_9_36 > ZINC02928150-1189 $$$$ ZINC02955379 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.0163 -2.8838 -0.6539 C 0 0 0 0 0 0 1.1238 -2.2405 -0.3379 C 0 0 0 0 0 0 1.1726 -0.7738 -0.1865 C 0 0 0 0 0 0 0.1062 -0.0746 0.4200 C 0 0 0 0 0 0 0.1494 1.3274 0.5542 C 0 0 0 0 0 0 1.2583 2.0640 0.0787 C 0 0 0 0 0 0 2.3219 1.3640 -0.5354 C 0 0 0 0 0 0 2.2785 -0.0382 -0.6682 C 0 0 0 0 0 0 1.3033 3.5345 0.2181 N 0 3 0 0 0 0 0.3528 4.0945 0.7551 O 0 0 0 0 0 0 2.2887 4.1269 -0.2102 O 0 5 0 0 0 0 2.3237 -2.8838 -0.0781 N 0 0 0 0 0 0 2.4772 -4.2666 -0.1191 N 0 0 0 0 0 0 3.6182 -4.8356 0.2907 C 0 0 0 0 0 0 4.5686 -4.1587 0.6871 O 0 0 0 0 0 0 3.6920 -6.3130 0.1852 C 0 0 0 0 0 0 4.8312 -7.0643 0.0981 C 0 0 0 0 0 0 4.3271 -8.3893 -0.0024 C 0 0 0 0 0 0 3.0024 -8.4606 0.0382 N 0 0 0 0 0 0 2.6153 -7.1728 0.1580 N 0 0 0 0 0 0 1.6445 -6.9169 0.2629 H 0 0 0 0 0 0 5.1855 -9.6122 -0.1259 C 0 0 0 0 0 0 6.6317 -9.2188 -0.5041 C 0 0 0 0 0 0 7.1541 -7.9914 0.2826 C 0 0 0 0 0 0 6.2978 -6.7211 0.0740 C 0 0 0 0 0 0 -0.0751 -3.9567 -0.7446 H 0 0 0 0 0 0 -0.9300 -2.3359 -0.8356 H 0 0 0 0 0 0 -0.7501 -0.6132 0.7992 H 0 0 0 0 0 0 -0.6760 1.8399 1.0273 H 0 0 0 0 0 0 3.1776 1.9056 -0.9128 H 0 0 0 0 0 0 3.0983 -0.5447 -1.1572 H 0 0 0 0 0 0 3.1264 -2.3720 0.2783 H 0 0 0 0 0 0 1.7265 -4.7836 -0.5453 H 0 0 0 0 0 0 5.1881 -10.1437 0.8259 H 0 0 0 0 0 0 4.7741 -10.3001 -0.8650 H 0 0 0 0 0 0 7.2951 -10.0731 -0.3692 H 0 0 0 0 0 0 6.6592 -8.9757 -1.5670 H 0 0 0 0 0 0 7.1525 -8.2434 1.3441 H 0 0 0 0 0 0 8.1930 -7.7834 0.0242 H 0 0 0 0 0 0 6.5511 -5.9827 0.8357 H 0 0 0 0 0 0 6.5586 -6.2669 -0.8824 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 25 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 20 21 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC02955379 > 23.522 > 0.000135325 > 1 > ZINC02955379-1190 $$$$ ZINC02956113 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.3996 3.9433 -1.4446 C 0 0 0 0 0 0 -0.7140 2.5591 -1.4165 O 0 0 0 0 0 0 0.2664 1.6757 -1.0181 C 0 0 0 0 0 0 1.5852 2.0561 -0.6667 C 0 0 0 0 0 0 2.5246 1.0823 -0.2776 C 0 0 0 0 0 0 2.1613 -0.2764 -0.2329 C 0 0 0 0 0 0 0.8518 -0.6711 -0.5717 C 0 0 0 0 0 0 -0.0840 0.3106 -0.9674 C 0 0 0 0 0 0 0.5357 -1.9797 -0.5329 N 0 0 0 0 0 0 -0.6133 -2.6871 -0.2014 C 0 0 0 0 0 0 -1.7844 -2.1366 0.1355 N 0 0 0 0 0 0 -2.7526 -3.0913 0.4115 N 0 0 0 0 0 0 -2.2765 -4.3405 0.3015 C 0 0 0 0 0 0 -0.5933 -4.4417 -0.2190 S 0 0 0 0 0 0 -3.1355 -5.5168 0.5027 C 0 0 0 0 0 0 -4.4604 -5.4191 0.2555 C 0 0 0 0 0 0 -5.3863 -6.5214 0.4696 C 0 0 0 0 0 0 -6.7633 -6.4199 0.1893 C 0 0 0 0 0 0 -7.6040 -7.5272 0.4141 C 0 0 0 0 0 0 -7.0696 -8.7292 0.9166 C 0 0 0 0 0 0 -5.6906 -8.8248 1.1958 C 0 0 0 0 0 0 -4.8457 -7.7185 0.9718 C 0 0 0 0 0 0 -3.5026 -7.8230 1.2529 O 0 0 0 0 0 0 -2.6054 -6.7962 1.0782 C 0 0 0 0 0 0 -1.4275 -6.9510 1.3944 O 0 0 0 0 0 0 -7.8980 -9.7917 1.1285 O 0 0 0 0 0 0 -0.1151 4.3077 -0.4565 H 0 0 0 0 0 0 0.4013 4.1556 -2.1540 H 0 0 0 0 0 0 -1.2781 4.5048 -1.7621 H 0 0 0 0 0 0 1.9014 3.0876 -0.6894 H 0 0 0 0 0 0 3.5282 1.3792 -0.0116 H 0 0 0 0 0 0 2.8969 -1.0065 0.0715 H 0 0 0 0 0 0 -1.0891 0.0267 -1.2422 H 0 0 0 0 0 0 1.3371 -2.5861 -0.5993 H 0 0 0 0 0 0 -4.8776 -4.4966 -0.1231 H 0 0 0 0 0 0 -7.1795 -5.5005 -0.1963 H 0 0 0 0 0 0 -8.6611 -7.4551 0.2011 H 0 0 0 0 0 0 -5.2680 -9.7400 1.5828 H 0 0 0 0 0 0 -7.4686 -10.5591 1.4747 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 17 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 26 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 39 1 0 0 0 M END > ZINC02956113 > 8.8646 > 5.51304e-05 > 1 > ZINC02956113-1191 $$$$ ZINC02957637 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 12.8828 -5.1748 -3.0849 C 0 0 0 0 0 0 12.7809 -3.9906 -2.1453 C 0 0 0 0 0 0 13.9417 -3.2852 -1.7672 C 0 0 0 0 0 0 13.8462 -2.1854 -0.8931 C 0 0 0 0 0 0 12.5911 -1.7899 -0.3915 C 0 0 0 0 0 0 11.4237 -2.4944 -0.7584 C 0 0 0 0 0 0 11.5248 -3.5938 -1.6406 C 0 0 0 0 0 0 10.1604 -2.0933 -0.2577 N 0 0 0 0 0 0 9.7820 -1.7658 1.0382 C 0 0 0 0 0 0 8.4502 -1.4444 0.9235 C 0 0 0 0 0 0 8.0801 -1.6042 -0.4162 N 0 0 0 0 0 0 9.1048 -1.9958 -1.1044 N 0 0 0 0 0 0 7.4950 -1.0080 1.9913 C 0 0 0 0 0 0 7.7931 -0.9024 3.1815 O 0 0 0 0 0 0 6.2723 -0.7381 1.5255 N 0 0 0 0 0 0 5.1493 -0.3009 2.3359 C 0 0 0 0 0 0 3.8389 -0.3432 1.5691 C 0 0 0 0 0 0 3.5237 -1.4566 0.7431 C 0 0 0 0 0 0 2.3054 -1.5052 0.0275 C 0 0 0 0 0 0 1.4226 -0.4231 0.1644 C 0 0 0 0 0 0 1.7210 0.6567 0.9690 C 0 0 0 0 0 0 2.9231 0.7300 1.6902 C 0 0 0 0 0 0 0.7030 1.5526 0.9237 O 0 0 0 0 0 0 -0.2555 1.0006 0.0577 C 0 0 0 0 0 0 0.2078 -0.2396 -0.4116 O 0 0 0 0 0 0 10.6660 -1.8182 2.1175 N 0 0 0 0 0 0 13.0152 -6.0958 -2.5167 H 0 0 0 0 0 0 11.9808 -5.2711 -3.6901 H 0 0 0 0 0 0 13.7302 -5.0641 -3.7621 H 0 0 0 0 0 0 14.9091 -3.5827 -2.1468 H 0 0 0 0 0 0 14.7360 -1.6423 -0.6091 H 0 0 0 0 0 0 12.5210 -0.9386 0.2705 H 0 0 0 0 0 0 10.6349 -4.1375 -1.9238 H 0 0 0 0 0 0 6.1482 -0.8466 0.5285 H 0 0 0 0 0 0 5.3460 0.7103 2.6961 H 0 0 0 0 0 0 5.0572 -0.9390 3.2170 H 0 0 0 0 0 0 4.2141 -2.2839 0.6593 H 0 0 0 0 0 0 2.0568 -2.3463 -0.6026 H 0 0 0 0 0 0 3.1329 1.5862 2.3140 H 0 0 0 0 0 0 -0.4173 1.6733 -0.7854 H 0 0 0 0 0 0 -1.1952 0.8611 0.5934 H 0 0 0 0 0 0 10.3444 -1.6033 3.0548 H 0 0 0 0 0 0 11.6117 -2.1697 2.0707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02957637 > 50.5812 > 0.000104723 > 1 > ZINC02957637-1192 $$$$ ZINC02957650 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -9.8846 -6.0372 -0.2133 C 0 0 0 0 0 0 -8.9825 -5.0455 0.2628 C 0 0 0 0 0 0 -9.7120 -3.8964 0.4069 C 0 0 0 0 0 0 -11.0080 -4.1142 0.0488 O 0 0 0 0 0 0 -11.0977 -5.4196 -0.3253 C 0 0 0 0 0 0 -9.3796 -2.5106 0.8514 C 0 0 0 0 0 0 -7.9953 -2.1813 0.5634 N 0 0 0 0 0 0 -7.3395 -1.1250 1.0503 C 0 0 0 0 0 0 -7.8622 -0.3044 1.8051 O 0 0 0 0 0 0 -5.9186 -1.0467 0.5831 C 0 0 0 0 0 0 -4.9717 -0.0900 0.8627 C 0 0 0 0 0 0 -3.8465 -0.5199 0.1706 N 0 0 0 0 0 0 -4.0971 -1.6872 -0.4738 N 0 0 0 0 0 0 -5.3295 -2.0103 -0.2427 N 0 0 0 0 0 0 -2.5630 0.0716 0.0727 C 0 0 0 0 0 0 -2.4347 1.4529 -0.1905 C 0 0 0 0 0 0 -1.1594 2.0418 -0.2886 C 0 0 0 0 0 0 -0.0021 1.2575 -0.1259 C 0 0 0 0 0 0 -0.1239 -0.1370 0.1106 C 0 0 0 0 0 0 -1.4014 -0.7187 0.2187 C 0 0 0 0 0 0 0.9863 -0.9389 0.2469 O 0 0 0 0 0 0 2.1966 -0.3527 -0.2197 C 0 0 0 0 0 0 2.3051 1.0873 0.3054 C 0 0 0 0 0 0 1.2298 1.8640 -0.2111 O 0 0 0 0 0 0 -4.9807 1.0677 1.6432 N 0 0 0 0 0 0 -9.6738 -7.0715 -0.4441 H 0 0 0 0 0 0 -7.9296 -5.1593 0.4772 H 0 0 0 0 0 0 -12.0800 -5.7436 -0.6389 H 0 0 0 0 0 0 -9.5686 -2.4171 1.9223 H 0 0 0 0 0 0 -10.0283 -1.7892 0.3523 H 0 0 0 0 0 0 -7.4677 -2.7804 -0.0554 H 0 0 0 0 0 0 -3.3179 2.0617 -0.3221 H 0 0 0 0 0 0 -1.0660 3.0999 -0.4839 H 0 0 0 0 0 0 -1.4844 -1.7778 0.4131 H 0 0 0 0 0 0 3.0373 -0.9504 0.1326 H 0 0 0 0 0 0 2.2211 -0.3709 -1.3103 H 0 0 0 0 0 0 2.2851 1.1052 1.3961 H 0 0 0 0 0 0 3.2475 1.5365 -0.0081 H 0 0 0 0 0 0 -4.1741 1.6412 1.8437 H 0 0 0 0 0 0 -5.8157 1.3281 2.1567 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 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 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02957650 > 35.8708 > 0.000157005 > 1 > ZINC02957650-1193 $$$$ ZINC02957652 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -10.7452 -6.0909 -0.9687 C 0 0 0 0 0 0 -10.9648 -6.0281 0.4207 C 0 0 0 0 0 0 -10.4749 -4.9362 1.1636 C 0 0 0 0 0 0 -9.7597 -3.9030 0.5217 C 0 0 0 0 0 0 -9.5478 -3.9675 -0.8736 C 0 0 0 0 0 0 -10.0380 -5.0596 -1.6158 C 0 0 0 0 0 0 -9.2365 -2.7279 1.3299 C 0 0 0 0 0 0 -7.8827 -2.3628 0.9518 N 0 0 0 0 0 0 -7.2440 -1.2617 1.3571 C 0 0 0 0 0 0 -7.7548 -0.4352 2.1138 O 0 0 0 0 0 0 -5.8586 -1.1429 0.8004 C 0 0 0 0 0 0 -4.9250 -0.1575 1.0182 C 0 0 0 0 0 0 -3.8344 -0.5544 0.2547 N 0 0 0 0 0 0 -4.0912 -1.7291 -0.3734 N 0 0 0 0 0 0 -5.2961 -2.0883 -0.0639 N 0 0 0 0 0 0 -2.5782 0.0750 0.0746 C 0 0 0 0 0 0 -2.5084 1.4590 -0.1960 C 0 0 0 0 0 0 -1.2602 2.0856 -0.3758 C 0 0 0 0 0 0 -0.0719 1.3364 -0.2881 C 0 0 0 0 0 0 -0.1365 -0.0607 -0.0446 C 0 0 0 0 0 0 -1.3864 -0.6801 0.1454 C 0 0 0 0 0 0 1.0036 -0.8288 0.0199 O 0 0 0 0 0 0 2.1633 -0.2076 -0.5237 C 0 0 0 0 0 0 2.2623 1.2359 -0.0063 C 0 0 0 0 0 0 1.1333 1.9793 -0.4523 O 0 0 0 0 0 0 -4.9184 1.0009 1.7978 N 0 0 0 0 0 0 -11.1215 -6.9283 -1.5384 H 0 0 0 0 0 0 -11.5097 -6.8182 0.9170 H 0 0 0 0 0 0 -10.6498 -4.8980 2.2293 H 0 0 0 0 0 0 -9.0144 -3.1775 -1.3830 H 0 0 0 0 0 0 -9.8732 -5.1049 -2.6827 H 0 0 0 0 0 0 -9.2552 -2.9619 2.3956 H 0 0 0 0 0 0 -9.9045 -1.8776 1.1799 H 0 0 0 0 0 0 -7.3602 -2.9782 0.3439 H 0 0 0 0 0 0 -3.4161 2.0409 -0.2704 H 0 0 0 0 0 0 -1.2112 3.1457 -0.5765 H 0 0 0 0 0 0 -1.4253 -1.7409 0.3444 H 0 0 0 0 0 0 3.0424 -0.7795 -0.2264 H 0 0 0 0 0 0 2.1180 -0.2270 -1.6136 H 0 0 0 0 0 0 2.3121 1.2550 1.0834 H 0 0 0 0 0 0 3.1688 1.7124 -0.3798 H 0 0 0 0 0 0 -4.1188 1.5998 1.9446 H 0 0 0 0 0 0 -5.7280 1.2401 2.3599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 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 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 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 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC02957652 > 43.6198 > 8.23242e-05 > 1 > ZINC02957652-1194 $$$$ ZINC02957721 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -9.6795 -6.1533 -0.0836 C 0 0 0 0 0 0 -9.0232 -5.0129 0.4655 C 0 0 0 0 0 0 -9.7853 -3.8721 0.4116 C 0 0 0 0 0 0 -11.3386 -4.1887 -0.3188 S 0 0 0 0 0 0 -10.9360 -5.8677 -0.5486 C 0 0 0 0 0 0 -9.4268 -2.5005 0.8857 C 0 0 0 0 0 0 -8.0421 -2.1767 0.5910 N 0 0 0 0 0 0 -7.3721 -1.1347 1.0919 C 0 0 0 0 0 0 -7.8788 -0.3258 1.8702 O 0 0 0 0 0 0 -5.9566 -1.0561 0.6085 C 0 0 0 0 0 0 -5.0017 -0.1085 0.8921 C 0 0 0 0 0 0 -3.8870 -0.5322 0.1797 N 0 0 0 0 0 0 -4.1507 -1.6878 -0.4803 N 0 0 0 0 0 0 -5.3817 -2.0090 -0.2395 N 0 0 0 0 0 0 -2.6020 0.0550 0.0758 C 0 0 0 0 0 0 -2.4704 1.4398 -0.1666 C 0 0 0 0 0 0 -1.1936 2.0245 -0.2706 C 0 0 0 0 0 0 -0.0381 1.2325 -0.1346 C 0 0 0 0 0 0 -0.1636 -0.1651 0.0808 C 0 0 0 0 0 0 -1.4423 -0.7427 0.1950 C 0 0 0 0 0 0 0.9444 -0.9740 0.1908 O 0 0 0 0 0 0 2.1517 -0.3858 -0.2811 C 0 0 0 0 0 0 2.2733 1.0450 0.2659 C 0 0 0 0 0 0 1.1955 1.8348 -0.2249 O 0 0 0 0 0 0 -4.9958 1.0364 1.6913 N 0 0 0 0 0 0 -9.2128 -7.1276 -0.1159 H 0 0 0 0 0 0 -8.0262 -5.0689 0.8791 H 0 0 0 0 0 0 -11.6503 -6.5353 -1.0094 H 0 0 0 0 0 0 -9.6016 -2.4304 1.9609 H 0 0 0 0 0 0 -10.0708 -1.7559 0.4150 H 0 0 0 0 0 0 -7.5262 -2.7618 -0.0508 H 0 0 0 0 0 0 -3.3523 2.0545 -0.2776 H 0 0 0 0 0 0 -1.0976 3.0852 -0.4500 H 0 0 0 0 0 0 -1.5281 -1.8045 0.3732 H 0 0 0 0 0 0 2.9938 -0.9929 0.0513 H 0 0 0 0 0 0 2.1630 -0.3865 -1.3720 H 0 0 0 0 0 0 2.2665 1.0453 1.3569 H 0 0 0 0 0 0 3.2140 1.4950 -0.0517 H 0 0 0 0 0 0 -4.1844 1.6030 1.8919 H 0 0 0 0 0 0 -5.8237 1.2910 2.2190 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 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 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC02957721 > 41.0164 > 5.0345e-05 > 1 > ZINC02957721-1195 $$$$ ZINC02974475 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.9989 5.0320 1.3768 C 0 0 0 0 0 0 5.7194 5.3270 0.6644 C 0 0 0 0 0 0 4.7007 4.5553 0.1618 C 0 0 0 0 0 0 3.7702 5.4680 -0.4178 C 0 0 0 0 0 0 4.2795 6.7183 -0.2141 C 0 0 0 0 0 0 5.4653 6.6486 0.4449 O 0 0 0 0 0 0 4.6820 3.0771 0.2314 C 0 0 0 0 0 0 5.7019 2.4036 0.3854 O 0 0 0 0 0 0 3.4747 2.5065 0.1653 N 0 0 0 0 0 0 3.3337 1.1236 0.2464 N 0 0 0 0 0 0 2.1131 0.4643 0.1695 C 0 0 0 0 0 0 0.9316 1.1110 0.0022 C 0 0 0 0 0 0 -0.3781 0.4680 -0.0831 C 0 0 0 0 0 0 -0.6066 -0.7366 0.0110 O 0 0 0 0 0 0 -1.3354 1.3940 -0.2616 N 0 0 0 0 0 0 -2.7490 1.2535 -0.3855 C 0 0 0 0 0 0 -3.3362 0.0527 -0.8562 C 0 0 0 0 0 0 -4.7293 -0.0559 -1.0117 C 0 0 0 0 0 0 -5.5568 1.0395 -0.7164 C 0 0 0 0 0 0 -4.9885 2.2423 -0.2596 C 0 0 0 0 0 0 -3.5895 2.3662 -0.0767 C 0 0 0 0 0 0 -3.0310 3.6825 0.4091 C 0 0 0 0 0 0 -1.9285 4.0995 0.0612 O 0 0 0 0 0 0 -3.7628 4.3395 1.3011 N 0 0 0 0 0 0 2.2723 -1.0434 0.2940 C 0 0 0 0 0 0 7.6842 4.4887 0.7260 H 0 0 0 0 0 0 7.4935 5.9487 1.6982 H 0 0 0 0 0 0 6.8177 4.4185 2.2593 H 0 0 0 0 0 0 2.8456 5.2413 -0.9274 H 0 0 0 0 0 0 3.9502 7.7166 -0.4650 H 0 0 0 0 0 0 2.6299 3.0462 0.0767 H 0 0 0 0 0 0 4.2057 0.6157 0.3674 H 0 0 0 0 0 0 0.9476 2.1865 -0.0752 H 0 0 0 0 0 0 -1.0272 2.3581 -0.2331 H 0 0 0 0 0 0 -2.7305 -0.8020 -1.1192 H 0 0 0 0 0 0 -5.1586 -0.9799 -1.3712 H 0 0 0 0 0 0 -6.6261 0.9590 -0.8511 H 0 0 0 0 0 0 -5.6433 3.0787 -0.0647 H 0 0 0 0 0 0 -4.6276 3.9408 1.6271 H 0 0 0 0 0 0 -3.4053 5.2065 1.6678 H 0 0 0 0 0 0 1.8862 -1.5421 -0.5960 H 0 0 0 0 0 0 3.3130 -1.3460 0.4151 H 0 0 0 0 0 0 1.7189 -1.4149 1.1575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 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 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC02974475 > -5.07771 > 0.000102006 > 1 > ZINC02974475-1196 $$$$ ZINC02998512 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -9.1454 1.8323 1.0918 C 0 0 0 0 0 0 -7.6500 1.9515 0.8612 C 0 0 0 0 0 0 -6.9314 0.8324 0.3933 C 0 0 0 0 0 0 -5.5436 0.9142 0.1765 C 0 0 0 0 0 0 -4.8497 2.1188 0.4278 C 0 0 0 0 0 0 -5.5744 3.2402 0.8935 C 0 0 0 0 0 0 -6.9661 3.1638 1.1141 C 0 0 0 0 0 0 -7.7064 4.3853 1.6291 C 0 0 0 0 0 0 -3.4499 2.2343 0.1880 N 0 0 0 0 0 0 -2.4767 1.3143 0.3196 C 0 0 0 0 0 0 -2.6481 0.1402 0.6531 O 0 0 0 0 0 0 -1.2308 1.9764 -0.0304 C 0 0 0 0 0 0 -0.0169 1.3868 0.0605 C 0 0 0 0 0 0 1.3249 1.9046 -0.2754 C 0 0 0 0 0 0 1.5469 2.6668 -1.4427 C 0 0 0 0 0 0 2.8254 3.1653 -1.7461 C 0 0 0 0 0 0 3.9005 2.8931 -0.8826 C 0 0 0 0 0 0 3.7134 2.1183 0.2809 C 0 0 0 0 0 0 2.4153 1.6248 0.5882 C 0 0 0 0 0 0 4.8889 1.8647 1.1338 N 0 3 0 0 0 0 5.3637 2.8239 1.7428 O 0 0 0 0 0 0 5.4369 0.7653 1.0648 O 0 5 0 0 0 0 -1.5750 3.3422 -0.3906 C 0 0 0 0 0 0 -0.8865 4.2796 -0.7880 O 0 0 0 0 0 0 -2.8879 3.4320 -0.2270 N 0 0 0 0 0 0 -9.3856 2.0230 2.1379 H 0 0 0 0 0 0 -9.6859 2.5488 0.4733 H 0 0 0 0 0 0 -9.5079 0.8347 0.8427 H 0 0 0 0 0 0 -7.4372 -0.1020 0.1985 H 0 0 0 0 0 0 -5.0184 0.0420 -0.1861 H 0 0 0 0 0 0 -5.0580 4.1644 1.1061 H 0 0 0 0 0 0 -8.1784 4.1679 2.5874 H 0 0 0 0 0 0 -7.0322 5.2298 1.7743 H 0 0 0 0 0 0 -8.4779 4.6908 0.9222 H 0 0 0 0 0 0 0.0077 0.3637 0.4102 H 0 0 0 0 0 0 0.7315 2.8700 -2.1181 H 0 0 0 0 0 0 2.9780 3.7539 -2.6369 H 0 0 0 0 0 0 4.8856 3.2720 -1.1047 H 0 0 0 0 0 0 -3.5193 4.1922 -0.4074 H 0 0 0 0 0 0 2.1956 0.8909 1.7253 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 M CHG 3 20 1 22 -1 40 -1 M END > ZINC02998512 > 50.6935 > 5.03943e-05 > 1 > ZINC02998512-1197 $$$$ ZINC03002481 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.7847 3.7691 -0.1105 C 0 0 0 0 0 0 7.4006 4.2982 0.2995 C 0 0 0 0 0 0 6.2833 3.2713 0.0944 C 0 0 0 0 0 0 6.5380 2.0709 0.1623 O 0 0 0 0 0 0 5.0597 3.7791 -0.1335 N 0 0 0 0 0 0 3.8329 3.0997 -0.3676 C 0 0 0 0 0 0 2.6417 3.8307 -0.1805 C 0 0 0 0 0 0 1.3878 3.2331 -0.4095 C 0 0 0 0 0 0 1.3046 1.8903 -0.8477 C 0 0 0 0 0 0 2.4958 1.1600 -1.0376 C 0 0 0 0 0 0 3.7494 1.7578 -0.8081 C 0 0 0 0 0 0 0.0788 1.2107 -1.0826 N 0 0 0 0 0 0 -1.1568 1.7109 -1.2517 C 0 0 0 0 0 0 -1.4293 2.9061 -1.3390 O 0 0 0 0 0 0 -2.2263 0.6757 -1.4493 C 0 0 0 0 0 0 -2.2008 -0.5477 -0.7447 C 0 0 0 0 0 0 -3.2253 -1.4933 -0.9318 C 0 0 0 0 0 0 -4.2942 -1.2342 -1.8170 C 0 0 0 0 0 0 -4.3356 -0.0023 -2.5309 C 0 0 0 0 0 0 -3.3027 0.9401 -2.3224 C 0 0 0 0 0 0 -5.4189 0.3366 -3.4795 N 0 3 0 0 0 0 -5.7854 1.5061 -3.5297 O 0 0 0 0 0 0 -5.8795 -0.5500 -4.1913 O 0 5 0 0 0 0 -5.3851 -2.2864 -1.9490 C 0 0 0 0 0 0 9.0764 2.9127 0.4991 H 0 0 0 0 0 0 8.7927 3.4506 -1.1536 H 0 0 0 0 0 0 9.5486 4.5368 0.0107 H 0 0 0 0 0 0 7.1780 5.1984 -0.2741 H 0 0 0 0 0 0 7.4137 4.5856 1.3512 H 0 0 0 0 0 0 4.9973 4.7829 -0.0874 H 0 0 0 0 0 0 2.6732 4.8581 0.1510 H 0 0 0 0 0 0 0.5028 3.8267 -0.2350 H 0 0 0 0 0 0 2.4660 0.1330 -1.3706 H 0 0 0 0 0 0 4.6357 1.1670 -0.9845 H 0 0 0 0 0 0 0.1380 0.2099 -1.1709 H 0 0 0 0 0 0 -1.4097 -0.7652 -0.0409 H 0 0 0 0 0 0 -3.1918 -2.4210 -0.3778 H 0 0 0 0 0 0 -3.3353 1.8835 -2.8511 H 0 0 0 0 0 0 -5.3088 -2.7961 -2.9101 H 0 0 0 0 0 0 -5.3117 -3.0402 -1.1647 H 0 0 0 0 0 0 -6.3744 -1.8334 -1.8749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03002481 > 16.8884 > 9.96624e-05 > 1 > ZINC03002481-1198 $$$$ ZINC03015596 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -3.1157 4.3078 1.2471 C 0 0 0 0 0 0 -2.6062 3.7201 0.0593 O 0 0 0 0 0 0 -1.3786 3.0975 0.1175 C 0 0 0 0 0 0 -0.5868 3.0009 1.2887 C 0 0 0 0 0 0 0.6587 2.3447 1.2569 C 0 0 0 0 0 0 1.1341 1.7752 0.0544 C 0 0 0 0 0 0 0.3471 1.8699 -1.1150 C 0 0 0 0 0 0 -0.8974 2.5260 -1.0766 C 0 0 0 0 0 0 2.3994 1.1102 0.0207 N 0 0 0 0 0 0 2.4163 -0.2503 0.0132 C 0 0 0 0 0 0 1.3892 -0.9353 0.0428 O 0 0 0 0 0 0 3.7485 -0.9570 -0.0294 C 0 0 0 0 0 0 3.8169 -2.3690 -0.0411 C 0 0 0 0 0 0 5.0434 -3.0465 -0.0791 C 0 0 0 0 0 0 6.2378 -2.3141 -0.1071 C 0 0 0 0 0 0 6.2334 -0.9001 -0.0986 C 0 0 0 0 0 0 4.9694 -0.2389 -0.0584 C 0 0 0 0 0 0 4.8664 1.1720 -0.0453 C 0 0 0 0 0 0 6.0681 1.9134 -0.0733 C 0 0 0 0 0 0 7.3226 1.2887 -0.1136 C 0 0 0 0 0 0 7.4143 -0.1144 -0.1272 C 0 0 0 0 0 0 8.6213 -0.7135 -0.1704 N 0 0 0 0 0 0 9.9197 -0.1236 -0.4362 C 0 0 0 0 0 0 10.9999 -1.1989 -0.2746 C 0 0 0 0 0 0 10.6418 -2.3225 -1.0623 O 0 0 0 0 0 0 3.5288 1.8683 -0.0032 C 0 0 0 0 0 0 3.5108 3.1030 0.0099 O 0 0 0 0 0 0 -4.0864 4.7571 1.0381 H 0 0 0 0 0 0 -3.2594 3.5624 2.0305 H 0 0 0 0 0 0 -2.4591 5.0977 1.6142 H 0 0 0 0 0 0 -0.9120 3.4237 2.2264 H 0 0 0 0 0 0 1.2464 2.2861 2.1616 H 0 0 0 0 0 0 0.6876 1.4394 -2.0455 H 0 0 0 0 0 0 -1.4943 2.5931 -1.9742 H 0 0 0 0 0 0 2.9040 -2.9489 -0.0197 H 0 0 0 0 0 0 5.0684 -4.1270 -0.0865 H 0 0 0 0 0 0 7.1706 -2.8569 -0.1340 H 0 0 0 0 0 0 6.0296 2.9940 -0.0647 H 0 0 0 0 0 0 8.2083 1.9052 -0.1349 H 0 0 0 0 0 0 8.6426 -1.7038 -0.3882 H 0 0 0 0 0 0 9.9311 0.2766 -1.4513 H 0 0 0 0 0 0 10.1123 0.7043 0.2475 H 0 0 0 0 0 0 11.9714 -0.8140 -0.5885 H 0 0 0 0 0 0 11.0899 -1.4998 0.7707 H 0 0 0 0 0 0 11.3344 -2.9642 -1.0074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 M END > ZINC03015596 > 48.5799 > 3.78382e-05 > 1 > ZINC03015596-1199 $$$$ ZINC03026374 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.1713 -0.0797 -1.1983 C 0 0 0 0 0 0 4.7253 -0.3967 0.0573 C 0 0 0 0 0 0 4.0930 0.0360 1.2395 C 0 0 0 0 0 0 2.9036 0.7878 1.1678 C 0 0 0 0 0 0 2.3473 1.1062 -0.0903 C 0 0 0 0 0 0 2.9828 0.6713 -1.2750 C 0 0 0 0 0 0 1.1445 1.8668 -0.1471 N 0 0 0 0 0 0 -0.0369 1.1997 -0.0969 C 0 0 0 0 0 0 -0.1177 -0.0333 -0.1322 O 0 0 0 0 0 0 -1.3134 2.0024 -0.0424 C 0 0 0 0 0 0 -2.5705 1.3580 0.0074 C 0 0 0 0 0 0 -3.7687 2.0839 0.0578 C 0 0 0 0 0 0 -3.7292 3.4848 0.0598 C 0 0 0 0 0 0 -2.5021 4.1859 0.0127 C 0 0 0 0 0 0 -1.2995 3.4195 -0.0391 C 0 0 0 0 0 0 -0.0258 4.0339 -0.0918 C 0 0 0 0 0 0 0.0176 5.4454 -0.0910 C 0 0 0 0 0 0 -1.1488 6.2217 -0.0394 C 0 0 0 0 0 0 -2.4099 5.6018 0.0131 C 0 0 0 0 0 0 -3.5304 6.3498 0.0661 N 0 0 0 0 0 0 -3.6613 7.7749 0.3036 C 0 0 0 0 0 0 -5.1342 8.1732 0.1590 C 0 0 0 0 0 0 -5.9161 7.3251 0.9837 O 0 0 0 0 0 0 1.2439 3.2206 -0.1474 C 0 0 0 0 0 0 2.3225 3.8189 -0.2295 O 0 0 0 0 0 0 2.2854 1.2104 2.3098 O 0 0 0 0 0 0 4.6580 -0.4128 -2.1037 H 0 0 0 0 0 0 5.6372 -0.9731 0.1137 H 0 0 0 0 0 0 4.5305 -0.2154 2.1940 H 0 0 0 0 0 0 2.5639 0.9104 -2.2416 H 0 0 0 0 0 0 -2.6168 0.2773 0.0077 H 0 0 0 0 0 0 -4.7169 1.5670 0.0952 H 0 0 0 0 0 0 -4.6641 4.0231 0.0970 H 0 0 0 0 0 0 0.9732 5.9496 -0.1293 H 0 0 0 0 0 0 -1.0559 7.2969 -0.0398 H 0 0 0 0 0 0 -4.3932 5.8779 0.3136 H 0 0 0 0 0 0 -3.3018 8.0059 1.3077 H 0 0 0 0 0 0 -3.0515 8.3389 -0.4034 H 0 0 0 0 0 0 -5.2777 9.2152 0.4488 H 0 0 0 0 0 0 -5.4591 8.0747 -0.8782 H 0 0 0 0 0 0 -6.8188 7.6025 0.9342 H 0 0 0 0 0 0 2.7367 0.9435 3.0958 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 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 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 26 42 1 0 0 0 M END > ZINC03026374 > 21.5744 > 9.3686e-05 > 1 > ZINC03026374-1200 $$$$ ZINC03030062 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.6701 -0.5466 7.3600 C 0 0 0 0 0 0 1.6088 -0.3295 6.3386 C 0 0 0 0 0 0 1.5923 0.3029 5.1283 C 0 0 0 0 0 0 0.2499 0.1261 4.6912 C 0 0 0 0 0 0 -0.4811 -0.5500 5.5551 N 0 0 0 0 0 0 0.3823 -0.8467 6.6160 O 0 0 0 0 0 0 -0.3170 0.5884 3.4845 N 0 0 0 0 0 0 0.2543 1.3009 2.5008 C 0 0 0 0 0 0 1.4228 1.6850 2.5009 O 0 0 0 0 0 0 -0.6408 1.6547 1.3136 C 0 0 0 0 0 0 0.0273 1.3144 -0.0314 C 0 0 0 0 0 0 -0.8249 1.7002 -1.1573 N 0 0 0 0 0 0 -1.8330 0.9178 -1.6130 C 0 0 0 0 0 0 -2.1144 -0.1625 -1.0979 O 0 0 0 0 0 0 -2.6537 1.4169 -2.8069 C 0 0 0 0 0 0 -2.2861 2.7995 -3.3065 C 0 0 0 0 0 0 -1.2613 3.4968 -2.7857 C 0 0 0 0 0 0 -0.5457 2.9654 -1.7211 N 0 0 0 0 0 0 -0.9270 4.8659 -3.2167 C 0 0 0 0 0 0 0.4255 5.2647 -3.2980 C 0 0 0 0 0 0 0.7556 6.5684 -3.7177 C 0 0 0 0 0 0 -0.2632 7.4779 -4.0610 C 0 0 0 0 0 0 -1.6128 7.0825 -3.9885 C 0 0 0 0 0 0 -1.9450 5.7788 -3.5707 C 0 0 0 0 0 0 3.6113 -0.0944 7.0478 H 0 0 0 0 0 0 2.3809 -0.1059 8.3139 H 0 0 0 0 0 0 2.8399 -1.6117 7.5167 H 0 0 0 0 0 0 2.4082 0.8096 4.6349 H 0 0 0 0 0 0 -1.2833 0.3330 3.3616 H 0 0 0 0 0 0 -0.8595 2.7217 1.3613 H 0 0 0 0 0 0 -1.5963 1.1344 1.3939 H 0 0 0 0 0 0 0.2442 0.2449 -0.0805 H 0 0 0 0 0 0 0.9957 1.8111 -0.1132 H 0 0 0 0 0 0 -2.5408 0.7058 -3.6247 H 0 0 0 0 0 0 -3.7057 1.4162 -2.5231 H 0 0 0 0 0 0 -2.8784 3.1987 -4.1165 H 0 0 0 0 0 0 0.1255 3.5522 -1.2457 H 0 0 0 0 0 0 1.2166 4.5704 -3.0552 H 0 0 0 0 0 0 1.7914 6.8691 -3.7817 H 0 0 0 0 0 0 -0.0095 8.4775 -4.3837 H 0 0 0 0 0 0 -2.3946 7.7797 -4.2532 H 0 0 0 0 0 0 -2.9844 5.4908 -3.5117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 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 34 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03030062 > -20.2298 > 5.83717e-05 > 1 > ZINC03030062-1201 $$$$ ZINC03033338 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.8206 -7.5866 7.8430 C 0 0 0 0 0 0 2.8081 -6.8403 7.1515 O 0 0 0 0 0 0 3.4235 -5.8581 7.9734 C 0 0 0 0 0 0 4.4833 -5.1307 7.1419 C 0 0 0 0 0 0 3.8867 -4.6924 5.8903 N 0 0 0 0 0 0 4.2189 -3.5862 5.2203 C 0 0 0 0 0 0 5.1103 -2.8227 5.5838 O 0 0 0 0 0 0 3.4825 -3.3608 3.9313 C 0 0 0 0 0 0 2.1400 -3.7777 3.7709 C 0 0 0 0 0 0 1.4677 -3.5502 2.5546 C 0 0 0 0 0 0 2.1237 -2.8912 1.4987 C 0 0 0 0 0 0 3.4501 -2.4291 1.6607 C 0 0 0 0 0 0 4.1257 -2.6839 2.8720 C 0 0 0 0 0 0 4.1653 -1.7777 0.6237 N 0 0 0 0 0 0 3.8028 -0.7344 -0.1418 C 0 0 0 0 0 0 4.6372 -0.2050 -0.8724 O 0 0 0 0 0 0 2.4293 -0.1212 -0.0144 C 0 0 0 0 0 0 2.3251 1.2890 0.0008 C 0 0 0 0 0 0 1.0709 1.9237 0.0898 C 0 0 0 0 0 0 -0.1030 1.1516 0.1520 C 0 0 0 0 0 0 -0.0188 -0.2523 0.1169 C 0 0 0 0 0 0 1.2358 -0.8879 0.0249 C 0 0 0 0 0 0 1.2741 -2.6451 -0.0169 S 0 0 0 0 0 0 1.3796 -8.3229 7.1709 H 0 0 0 0 0 0 2.2507 -8.1219 8.6907 H 0 0 0 0 0 0 1.0194 -6.9416 8.2064 H 0 0 0 0 0 0 3.8851 -6.3192 8.8482 H 0 0 0 0 0 0 2.6752 -5.1485 8.3310 H 0 0 0 0 0 0 5.3130 -5.8013 6.9158 H 0 0 0 0 0 0 4.8929 -4.2916 7.7079 H 0 0 0 0 0 0 3.1797 -5.3017 5.5068 H 0 0 0 0 0 0 1.6140 -4.2718 4.5751 H 0 0 0 0 0 0 0.4478 -3.8830 2.4285 H 0 0 0 0 0 0 5.1457 -2.3498 3.0049 H 0 0 0 0 0 0 5.1397 -2.0136 0.5348 H 0 0 0 0 0 0 3.2215 1.8910 -0.0573 H 0 0 0 0 0 0 1.0115 3.0028 0.1049 H 0 0 0 0 0 0 -1.0671 1.6346 0.2180 H 0 0 0 0 0 0 -0.9206 -0.8457 0.1545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 M END > ZINC03033338 > -1.45696 > 7.98526e-05 > 1 > ZINC03033338-1202 $$$$ ZINC03040096 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.0230 -4.5271 -0.9296 C 0 0 0 0 0 0 -2.6349 -4.0681 -0.4537 C 0 0 0 0 0 0 -2.5415 -2.5561 -0.2384 C 0 0 0 0 0 0 -3.5532 -1.8632 -0.1280 O 0 0 0 0 0 0 -1.3143 -2.0291 -0.1750 N 0 0 0 0 0 0 -1.1502 -0.6612 0.0214 N 0 0 0 0 0 0 0.0813 -0.0261 0.0338 C 0 0 0 0 0 0 1.2603 -0.6674 -0.1073 C 0 0 0 0 0 0 2.8469 0.1372 -0.1006 S 0 0 0 0 0 0 3.8900 -1.3420 -0.3314 C 0 0 0 0 0 0 5.2313 -0.9632 -0.3687 N 0 0 0 0 0 0 5.4700 0.0102 -0.2750 H 0 0 0 0 0 0 6.2555 -1.8220 -0.5254 C 0 0 0 0 0 0 7.4147 -1.4192 -0.5481 O 0 0 0 0 0 0 5.8621 -3.2212 -0.6594 C 0 0 0 0 0 0 4.5541 -3.5655 -0.6222 C 0 0 0 0 0 0 3.5624 -2.5926 -0.4527 N 0 0 0 0 0 0 4.0998 -5.0039 -0.7544 C 0 0 0 0 0 0 -0.0268 1.4233 0.2552 C 0 0 0 0 0 0 0.4861 2.0140 1.4302 C 0 0 0 0 0 0 0.3616 3.4006 1.6446 C 0 0 0 0 0 0 -0.2844 4.2057 0.6868 C 0 0 0 0 0 0 -0.8079 3.6220 -0.4827 C 0 0 0 0 0 0 -0.6823 2.2351 -0.6950 C 0 0 0 0 0 0 -4.3027 -4.0362 -1.8626 H 0 0 0 0 0 0 -4.0423 -5.6034 -1.0995 H 0 0 0 0 0 0 -4.7905 -4.2939 -0.1902 H 0 0 0 0 0 0 -1.8846 -4.3691 -1.1854 H 0 0 0 0 0 0 -2.3839 -4.5652 0.4836 H 0 0 0 0 0 0 -0.4711 -2.5760 -0.2587 H 0 0 0 0 0 0 -2.0116 -0.1368 0.1491 H 0 0 0 0 0 0 1.2714 -1.7356 -0.2439 H 0 0 0 0 0 0 6.6271 -3.9729 -0.7876 H 0 0 0 0 0 0 4.2825 -5.5442 0.1747 H 0 0 0 0 0 0 3.0342 -5.0611 -0.9791 H 0 0 0 0 0 0 4.6409 -5.5062 -1.5569 H 0 0 0 0 0 0 0.9746 1.3987 2.1718 H 0 0 0 0 0 0 0.7581 3.8455 2.5457 H 0 0 0 0 0 0 -0.3819 5.2693 0.8510 H 0 0 0 0 0 0 -1.3076 4.2372 -1.2171 H 0 0 0 0 0 0 -1.0860 1.7920 -1.5942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 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 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03040096 > -29.7945 > 8.40008e-05 > 1 > ZINC03040096-1203 $$$$ ZINC03040096 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.8460 -5.0315 -1.0641 C 0 0 0 0 0 0 -1.8540 -3.9170 -1.3865 C 0 0 0 0 0 0 -1.4629 -2.5792 -0.7587 C 0 0 0 0 0 0 -0.9673 -2.5379 0.3665 O 0 0 0 0 0 0 -1.6546 -1.4770 -1.4976 N 0 0 0 0 0 0 -1.3523 -0.1963 -1.0162 N 0 0 0 0 0 0 -0.0535 0.2873 -0.9519 C 0 0 0 0 0 0 1.0118 -0.3656 -1.4597 C 0 0 0 0 0 0 2.6937 0.1765 -1.3484 S 0 0 0 0 0 0 3.4281 -1.4036 -0.7835 C 0 0 0 0 0 0 4.6691 -1.7299 -0.9930 N 0 0 0 0 0 0 1.5745 -1.9339 0.1051 H 0 0 0 0 0 0 5.1746 -2.9465 -0.5136 C 0 0 0 0 0 0 6.3363 -3.2898 -0.7210 O 0 0 0 0 0 0 4.2631 -3.7975 0.2554 C 0 0 0 0 0 0 2.9911 -3.4041 0.4522 C 0 0 0 0 0 0 2.5363 -2.2073 -0.0726 N 0 0 0 0 0 0 1.9957 -4.2132 1.2576 C 0 0 0 0 0 0 0.0512 1.5462 -0.2003 C 0 0 0 0 0 0 0.7631 1.6017 1.0175 C 0 0 0 0 0 0 0.8408 2.8058 1.7441 C 0 0 0 0 0 0 0.2000 3.9625 1.2606 C 0 0 0 0 0 0 -0.5198 3.9128 0.0515 C 0 0 0 0 0 0 -0.5962 2.7075 -0.6737 C 0 0 0 0 0 0 -0.8023 -5.2258 0.0085 H 0 0 0 0 0 0 -1.1231 -5.9632 -1.5569 H 0 0 0 0 0 0 0.1589 -4.7649 -1.3945 H 0 0 0 0 0 0 -2.8421 -4.1932 -1.0176 H 0 0 0 0 0 0 -1.9387 -3.8070 -2.4681 H 0 0 0 0 0 0 -2.0437 -1.5108 -2.4290 H 0 0 0 0 0 0 -1.9857 0.1743 -0.3180 H 0 0 0 0 0 0 0.8889 -1.3021 -1.9835 H 0 0 0 0 0 0 4.6240 -4.7287 0.6667 H 0 0 0 0 0 0 2.4159 -4.4638 2.2321 H 0 0 0 0 0 0 1.0672 -3.6703 1.4291 H 0 0 0 0 0 0 1.7581 -5.1433 0.7409 H 0 0 0 0 0 0 1.2531 0.7165 1.3967 H 0 0 0 0 0 0 1.3927 2.8406 2.6723 H 0 0 0 0 0 0 0.2613 4.8870 1.8168 H 0 0 0 0 0 0 -1.0111 4.7998 -0.3214 H 0 0 0 0 0 0 -1.1460 2.6757 -1.6032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03040096 > -7.54165 > 0.000122921 > 1 > ZINC03040096-1204 $$$$ ZINC03040096 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.9647 -4.5346 -1.0753 C 0 0 0 0 0 0 -2.5604 -3.9342 -1.2536 C 0 0 0 0 0 0 -2.4804 -2.4586 -0.8564 C 0 0 0 0 0 0 -3.4976 -1.7777 -0.7248 O 0 0 0 0 0 0 -1.2586 -1.9517 -0.6622 N 0 0 0 0 0 0 -1.1023 -0.6197 -0.2945 N 0 0 0 0 0 0 0.1276 -0.0210 -0.0727 C 0 0 0 0 0 0 1.3072 -0.6668 -0.1897 C 0 0 0 0 0 0 2.9002 0.0560 0.0850 S 0 0 0 0 0 0 3.9678 -1.3095 -0.2953 C 0 0 0 0 0 0 4.7984 -1.1412 -1.3124 N 0 0 0 0 0 0 7.0263 -2.7769 -2.7602 H 0 0 0 0 0 0 5.5996 -2.1674 -1.6068 C 0 0 0 0 0 0 6.4687 -2.0282 -2.6425 O 0 0 0 0 0 0 5.5602 -3.3651 -0.8823 C 0 0 0 0 0 0 4.6322 -3.4247 0.1683 C 0 0 0 0 0 0 3.8247 -2.3956 0.4561 N 0 0 0 0 0 0 4.4890 -4.6630 1.0259 C 0 0 0 0 0 0 0.0075 1.3842 0.3486 C 0 0 0 0 0 0 0.4806 1.8049 1.6104 C 0 0 0 0 0 0 0.3420 3.1471 2.0149 C 0 0 0 0 0 0 -0.2781 4.0792 1.1610 C 0 0 0 0 0 0 -0.7597 3.6667 -0.0962 C 0 0 0 0 0 0 -0.6193 2.3239 -0.4983 C 0 0 0 0 0 0 -4.6941 -4.0257 -1.7070 H 0 0 0 0 0 0 -3.9755 -5.5914 -1.3410 H 0 0 0 0 0 0 -4.3033 -4.4460 -0.0422 H 0 0 0 0 0 0 -2.2496 -4.0274 -2.2944 H 0 0 0 0 0 0 -1.8467 -4.5007 -0.6549 H 0 0 0 0 0 0 -0.4114 -2.4890 -0.7582 H 0 0 0 0 0 0 -1.9657 -0.1043 -0.1493 H 0 0 0 0 0 0 1.3503 -1.7053 -0.4779 H 0 0 0 0 0 0 6.2015 -4.2038 -1.1076 H 0 0 0 0 0 0 3.9606 -4.4383 1.9533 H 0 0 0 0 0 0 3.9287 -5.4290 0.4903 H 0 0 0 0 0 0 5.4682 -5.0655 1.2847 H 0 0 0 0 0 0 0.9540 1.0920 2.2698 H 0 0 0 0 0 0 0.7117 3.4597 2.9804 H 0 0 0 0 0 0 -0.3840 5.1091 1.4698 H 0 0 0 0 0 0 -1.2355 4.3795 -0.7537 H 0 0 0 0 0 0 -0.9871 2.0137 -1.4658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03040096 > -121.519 > 7.42212e-05 > 1 > ZINC03040096-1205 $$$$ ZINC03044893 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.1423 3.5064 -3.7598 C 0 0 0 0 0 0 5.0643 2.5398 -3.0297 C 0 0 0 0 0 0 5.2819 1.4359 -3.5207 O 0 0 0 0 0 0 5.5715 2.9720 -1.8644 N 0 0 0 0 0 0 6.4087 2.2886 -0.9406 C 0 0 0 0 0 0 7.2608 1.2202 -1.3123 C 0 0 0 0 0 0 8.0749 0.5893 -0.3518 C 0 0 0 0 0 0 8.0546 1.0225 0.9868 C 0 0 0 0 0 0 7.2216 2.0922 1.3634 C 0 0 0 0 0 0 6.4053 2.7260 0.4065 C 0 0 0 0 0 0 5.3724 4.0663 0.9299 S 0 0 0 0 0 0 3.7743 3.3091 0.8470 C 0 0 0 0 0 0 3.5364 2.1564 1.6106 C 0 0 0 0 0 0 2.3003 1.5008 1.5211 C 0 0 0 0 0 0 1.2717 1.9701 0.6744 C 0 0 0 0 0 0 1.5216 3.1456 -0.0788 C 0 0 0 0 0 0 2.7654 3.8382 0.0049 C 0 0 0 0 0 0 2.9214 5.0161 -0.7606 C 0 0 0 0 0 0 1.8952 5.4842 -1.5925 C 0 0 0 0 0 0 0.6891 4.7738 -1.6712 C 0 0 0 0 0 0 0.4718 3.5972 -0.9198 C 0 0 0 0 0 0 -0.8351 2.8513 -1.0152 C 0 0 0 0 0 0 -1.7078 3.2408 -1.7972 O 0 0 0 0 0 0 -0.9975 1.7598 -0.2301 N 0 0 0 0 0 0 -0.0456 1.2418 0.5821 C 0 0 0 0 0 0 -0.2191 0.2045 1.2288 O 0 0 0 0 0 0 -2.2313 1.0916 -0.2933 N 0 0 0 0 0 0 4.4542 4.5406 -3.6153 H 0 0 0 0 0 0 4.1487 3.2959 -4.8295 H 0 0 0 0 0 0 3.1208 3.3924 -3.3974 H 0 0 0 0 0 0 5.2321 3.8622 -1.5336 H 0 0 0 0 0 0 7.3092 0.8711 -2.3331 H 0 0 0 0 0 0 8.7178 -0.2277 -0.6471 H 0 0 0 0 0 0 8.6809 0.5385 1.7223 H 0 0 0 0 0 0 7.2106 2.4302 2.3892 H 0 0 0 0 0 0 4.3075 1.7618 2.2563 H 0 0 0 0 0 0 2.1404 0.6083 2.1109 H 0 0 0 0 0 0 3.8363 5.5875 -0.7101 H 0 0 0 0 0 0 2.0310 6.3884 -2.1691 H 0 0 0 0 0 0 -0.0940 5.1447 -2.3190 H 0 0 0 0 0 0 -2.6178 1.2154 -1.2283 H 0 0 0 0 0 0 -2.0715 0.1014 -0.1112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03044893 > 20.6535 > 8.95902e-05 > 1 > ZINC03044893-1206 $$$$ ZINC03048129 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -8.5810 3.1346 0.8295 C 0 0 0 0 0 0 -8.4964 1.8041 0.6387 C 0 0 0 0 0 0 -9.6966 0.9476 0.5879 C 0 0 0 0 0 0 -9.6904 -0.3344 1.1856 C 0 0 0 0 0 0 -10.8369 -1.1516 1.1435 C 0 0 0 0 0 0 -12.0066 -0.6893 0.5115 C 0 0 0 0 0 0 -12.0304 0.5901 -0.0759 C 0 0 0 0 0 0 -10.8794 1.4010 -0.0390 C 0 0 0 0 0 0 -13.1708 1.0381 -0.6899 O 0 0 0 0 0 0 -14.0798 1.7090 0.1728 C 0 0 0 0 0 0 -15.0409 0.7540 0.9111 C 0 0 0 0 0 0 -14.3926 -0.0569 2.0511 C 0 0 0 0 0 0 -13.9157 -1.4637 1.6360 C 0 0 0 0 0 0 -13.1301 -1.4680 0.4536 O 0 0 0 0 0 0 -7.3033 1.1324 0.4238 N 0 0 0 0 0 0 -6.0636 1.7620 0.3971 N 0 0 0 0 0 0 -4.9463 1.0565 0.1892 C 0 0 0 0 0 0 -4.9596 -0.1575 -0.0128 O 0 0 0 0 0 0 -3.6691 1.8437 0.1388 C 0 0 0 0 0 0 -3.4755 2.9780 0.9607 C 0 0 0 0 0 0 -2.2619 3.6897 0.9109 C 0 0 0 0 0 0 -1.2319 3.2682 0.0481 C 0 0 0 0 0 0 -1.3985 2.1268 -0.7702 C 0 0 0 0 0 0 -2.6225 1.4207 -0.7108 C 0 0 0 0 0 0 -0.3133 1.6809 -1.6691 N 0 3 0 0 0 0 -0.5131 0.7008 -2.3791 O 0 0 0 0 0 0 0.7370 2.3157 -1.6666 O 0 5 0 0 0 0 -9.5381 3.6132 0.9797 H 0 0 0 0 0 0 -7.7151 3.7772 0.8456 H 0 0 0 0 0 0 -8.8060 -0.6983 1.6881 H 0 0 0 0 0 0 -10.8205 -2.1328 1.5939 H 0 0 0 0 0 0 -10.9097 2.3720 -0.5095 H 0 0 0 0 0 0 -14.6688 2.3775 -0.4556 H 0 0 0 0 0 0 -13.5520 2.3534 0.8785 H 0 0 0 0 0 0 -15.5361 0.0918 0.1999 H 0 0 0 0 0 0 -15.8320 1.3657 1.3456 H 0 0 0 0 0 0 -15.1196 -0.1801 2.8544 H 0 0 0 0 0 0 -13.5706 0.5088 2.4913 H 0 0 0 0 0 0 -14.7824 -2.0984 1.4495 H 0 0 0 0 0 0 -13.3635 -1.9328 2.4515 H 0 0 0 0 0 0 -7.2935 0.1439 0.1879 H 0 0 0 0 0 0 -6.0679 2.7636 0.5019 H 0 0 0 0 0 0 -4.2464 3.3034 1.6449 H 0 0 0 0 0 0 -2.1157 4.5563 1.5402 H 0 0 0 0 0 0 -0.3036 3.8212 0.0199 H 0 0 0 0 0 0 -2.7632 0.5410 -1.3247 H 0 0 0 0 0 0 1 2 2 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03048129 > 21.7418 > 0.000105457 > 1 > ZINC03048129-1207 $$$$ ZINC03081892 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.6942 -3.2943 2.1768 C 0 0 0 0 0 0 -0.4372 -2.4149 0.9582 C 0 0 0 0 0 0 -0.6761 -1.0330 1.0987 C 0 0 0 0 0 0 -0.4677 -0.1512 0.0290 C 0 0 0 0 0 0 -0.0210 -0.6433 -1.2145 C 0 0 0 0 0 0 0.2367 -2.0279 -1.3692 C 0 0 0 0 0 0 0.0297 -2.9371 -0.2841 C 0 0 0 0 0 0 0.2848 -4.4007 -0.4057 C 0 0 0 0 0 0 0.7167 -4.9626 -1.4789 N 0 0 0 0 0 0 0.9085 -6.3027 -1.4610 N 0 0 0 0 0 0 1.3167 -7.0054 -2.5276 C 0 0 0 0 0 0 1.5536 -6.4967 -3.6239 O 0 0 0 0 0 0 1.5011 -8.5091 -2.3398 C 0 0 0 0 0 0 1.0326 -9.1975 -3.5336 N 0 0 0 0 0 0 0.0834 -10.1341 -3.5647 C 0 0 0 0 0 0 -0.4375 -10.5933 -2.5494 O 0 0 0 0 0 0 -0.3202 -10.5867 -4.9100 C 0 0 0 0 0 0 -1.2511 -11.5126 -5.2946 C 0 0 0 0 0 0 -1.2288 -11.5483 -6.7174 C 0 0 0 0 0 0 -0.2838 -10.6396 -7.1006 C 0 0 0 0 0 0 0.2803 -10.0456 -6.0127 O 0 0 0 0 0 0 0.6938 -2.4524 -2.5890 O 0 0 0 0 0 0 0.1959 0.3138 -2.3809 C 0 0 0 0 0 0 -0.6991 1.1789 0.2245 O 0 0 0 0 0 0 -1.4570 -4.0430 1.9604 H 0 0 0 0 0 0 0.2203 -3.7986 2.4908 H 0 0 0 0 0 0 -1.0483 -2.7076 3.0253 H 0 0 0 0 0 0 -1.0228 -0.6312 2.0402 H 0 0 0 0 0 0 0.0927 -5.0262 0.4657 H 0 0 0 0 0 0 0.7063 -6.7762 -0.5934 H 0 0 0 0 0 0 2.5615 -8.7200 -2.2022 H 0 0 0 0 0 0 0.9844 -8.8485 -1.4403 H 0 0 0 0 0 0 1.3331 -8.8166 -4.4211 H 0 0 0 0 0 0 -1.8692 -12.0884 -4.6207 H 0 0 0 0 0 0 -1.8285 -12.1600 -7.3760 H 0 0 0 0 0 0 0.0942 -10.3068 -8.0571 H 0 0 0 0 0 0 0.8317 -3.3958 -2.6047 H 0 0 0 0 0 0 1.2176 0.6927 -2.3656 H 0 0 0 0 0 0 0.0334 -0.1787 -3.3398 H 0 0 0 0 0 0 -0.4925 1.1569 -2.3477 H 0 0 0 0 0 0 -0.4868 1.7018 -0.5325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 22 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 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 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 34 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03081892 > -7.58511 > 6.13215e-05 > 1 > ZINC03081892-1208 $$$$ ZINC03099816 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -5.0515 12.8458 -0.7949 C 0 0 0 0 0 0 -5.3654 11.4341 -0.5479 N 0 0 0 0 0 0 -6.7114 11.1916 -0.0174 C 0 0 0 0 0 0 -4.0979 10.4325 0.0350 S 0 0 0 0 0 0 -2.8508 10.7885 -0.6473 O 0 0 0 0 0 0 -4.5855 9.0472 0.1078 O 0 0 0 0 0 0 -4.0120 11.0518 1.6189 N 0 0 1 0 0 0 -3.8932 10.0927 2.7184 C 0 0 0 0 0 0 -2.5803 9.3116 2.7136 C 0 0 0 0 0 0 -1.6604 9.6726 3.4430 O 0 0 0 0 0 0 -2.4942 8.2774 1.8664 N 0 0 0 0 0 0 -1.3954 7.5032 1.7220 N 0 0 0 0 0 0 -1.3723 6.6988 0.7185 C 0 0 0 0 0 0 -0.2295 5.7899 0.4283 C 0 0 0 0 0 0 -0.4142 4.6145 -0.3692 C 0 0 0 0 0 0 -1.6809 4.2172 -0.8811 C 0 0 0 0 0 0 -1.8224 3.0563 -1.6650 C 0 0 0 0 0 0 -0.7036 2.2588 -1.9547 C 0 0 0 0 0 0 0.5570 2.6228 -1.4531 C 0 0 0 0 0 0 0.7039 3.7842 -0.6662 C 0 0 0 0 0 0 1.9825 4.1036 -0.1773 C 0 0 0 0 0 0 2.1655 5.2454 0.6135 C 0 0 0 0 0 0 1.0798 6.0828 0.9185 C 0 0 0 0 0 0 1.3593 7.1791 1.6871 O 0 0 0 0 0 0 -5.8461 13.3268 -1.3652 H 0 0 0 0 0 0 -4.9207 13.3765 0.1484 H 0 0 0 0 0 0 -4.1277 12.9318 -1.3687 H 0 0 0 0 0 0 -6.7720 11.5139 1.0226 H 0 0 0 0 0 0 -7.4619 11.7261 -0.5996 H 0 0 0 0 0 0 -6.9470 10.1276 -0.0602 H 0 0 0 0 0 0 -3.2172 11.6896 1.6529 H 0 0 0 0 0 0 -4.7346 9.3992 2.6926 H 0 0 0 0 0 0 -3.9685 10.6324 3.6626 H 0 0 0 0 0 0 -3.2619 8.1074 1.2232 H 0 0 0 0 0 0 -2.2219 6.6906 0.0361 H 0 0 0 0 0 0 -2.5822 4.7752 -0.6864 H 0 0 0 0 0 0 -2.7951 2.7759 -2.0431 H 0 0 0 0 0 0 -0.8118 1.3676 -2.5561 H 0 0 0 0 0 0 1.4131 2.0019 -1.6746 H 0 0 0 0 0 0 2.8311 3.4739 -0.4018 H 0 0 0 0 0 0 3.1495 5.4864 0.9892 H 0 0 0 0 0 0 0.5653 7.6424 1.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 42 1 0 0 0 M END > ZINC03099816 > -55.6719 > 0.000119339 > 1 > 7_R_4_8_31 > 7_R_4_8_31 > ZINC03099816-1209 $$$$ ZINC03114015 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.7885 -0.7074 -0.9576 C 0 0 0 0 0 0 2.4770 0.0436 -0.8123 C 0 0 0 0 0 0 1.3883 -0.5844 -0.1741 C 0 0 0 0 0 0 0.1611 0.0879 -0.0286 C 0 0 0 0 0 0 0.0016 1.4018 -0.5234 C 0 0 0 0 0 0 1.0974 2.0298 -1.1599 C 0 0 0 0 0 0 2.3301 1.3597 -1.3094 C 0 0 0 0 0 0 3.4811 2.0618 -2.0084 C 0 0 0 0 0 0 -1.2241 2.1114 -0.3634 N 0 0 0 0 0 0 -2.4865 1.6477 -0.3377 C 0 0 0 0 0 0 -2.8319 0.4705 -0.4425 O 0 0 0 0 0 0 -3.3523 2.8018 -0.1693 C 0 0 0 0 0 0 -4.7035 2.7240 -0.1315 C 0 0 0 0 0 0 -5.7129 3.7774 0.0808 C 0 0 0 0 0 0 -6.9058 3.7196 -0.6745 C 0 0 0 0 0 0 -7.9041 4.7021 -0.5213 C 0 0 0 0 0 0 -7.7061 5.7514 0.3913 C 0 0 0 0 0 0 -6.5281 5.8238 1.1491 C 0 0 0 0 0 0 -5.5355 4.8357 1.0022 C 0 0 0 0 0 0 -6.3774 6.8678 2.0183 O 0 0 0 0 0 0 -8.6320 6.7270 0.5766 O 0 0 0 0 0 0 -2.4829 3.9649 -0.1160 C 0 0 0 0 0 0 -2.7536 5.1561 0.0085 O 0 0 0 0 0 0 -1.2484 3.4944 -0.2347 N 0 0 0 0 0 0 4.0476 -0.8236 -2.0101 H 0 0 0 0 0 0 4.5947 -0.1702 -0.4579 H 0 0 0 0 0 0 3.7285 -1.7032 -0.5175 H 0 0 0 0 0 0 1.4856 -1.5897 0.2097 H 0 0 0 0 0 0 -0.6521 -0.4188 0.4711 H 0 0 0 0 0 0 0.9950 3.0283 -1.5578 H 0 0 0 0 0 0 3.7906 1.5007 -2.8904 H 0 0 0 0 0 0 3.2027 3.0646 -2.3330 H 0 0 0 0 0 0 4.3364 2.1532 -1.3385 H 0 0 0 0 0 0 -5.1253 1.7312 -0.2135 H 0 0 0 0 0 0 -7.0607 2.9190 -1.3833 H 0 0 0 0 0 0 -8.8136 4.6547 -1.1017 H 0 0 0 0 0 0 -4.6417 4.8843 1.6040 H 0 0 0 0 0 0 -5.5057 6.9059 2.3827 H 0 0 0 0 0 0 -8.2558 7.3001 1.2352 H 0 0 0 0 0 0 -0.3576 3.9630 -0.2113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC03114015 > -4.73865 > 0.000102971 > 1 > ZINC03114015-1210 $$$$ ZINC03127361 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3618 1.5266 -1.6074 C 0 0 0 0 0 0 2.8432 1.6597 -0.3707 C 0 0 0 0 0 0 1.4326 1.7377 -0.0925 C 0 0 0 0 0 0 0.3998 1.5053 -0.9694 C 0 0 0 0 0 0 -0.8865 1.6860 -0.3738 C 0 0 0 0 0 0 -0.8301 2.0583 0.9448 C 0 0 0 0 0 0 0.8174 2.1996 1.4884 S 0 0 0 0 0 0 -2.1022 1.4923 -1.1041 N 0 3 0 0 0 0 -2.0193 1.1618 -2.2826 O 0 0 0 0 0 0 -3.1569 1.6705 -0.5022 O 0 5 0 0 0 0 3.6455 1.7130 0.7602 N 0 0 0 0 0 0 5.0357 1.6632 0.7248 N 0 0 0 0 0 0 5.7599 1.7947 1.8421 C 0 0 0 0 0 0 5.2295 1.9557 2.9427 O 0 0 0 0 0 0 7.2878 1.7256 1.6996 C 0 0 2 0 0 0 7.6115 0.7564 2.0821 H 0 0 0 0 0 0 7.9912 2.8536 2.4801 C 0 0 0 0 0 0 9.4039 2.7007 2.3763 O 0 0 0 0 0 0 9.8588 2.4438 1.1038 C 0 0 0 0 0 0 11.2298 2.6056 0.8266 C 0 0 0 0 0 0 11.7255 2.3656 -0.4696 C 0 0 0 0 0 0 10.8490 1.9601 -1.4946 C 0 0 0 0 0 0 9.4784 1.7852 -1.2208 C 0 0 0 0 0 0 8.9790 2.0126 0.0763 C 0 0 0 0 0 0 7.6383 1.8184 0.3154 O 0 0 0 0 0 0 4.4230 1.4611 -1.7903 H 0 0 0 0 0 0 2.7272 1.4815 -2.4797 H 0 0 0 0 0 0 0.5124 1.2121 -2.0026 H 0 0 0 0 0 0 -1.6587 2.2553 1.6096 H 0 0 0 0 0 0 3.2421 1.8300 1.6852 H 0 0 0 0 0 0 5.4698 1.5467 -0.1794 H 0 0 0 0 0 0 7.6990 3.8335 2.0991 H 0 0 0 0 0 0 7.7196 2.8249 3.5360 H 0 0 0 0 0 0 11.9000 2.9235 1.6118 H 0 0 0 0 0 0 12.7778 2.4967 -0.6771 H 0 0 0 0 0 0 11.2282 1.7792 -2.4900 H 0 0 0 0 0 0 8.8093 1.4672 -2.0064 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 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 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 25 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03127361 > 15_S_25_13_17_16 > 11.3952 > 8.3095e-05 > 1 > 15_S_25_13_17_16 > 15_S_25_13_17_16 > ZINC03127361-1211 $$$$ ZINC03135479 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -7.5899 4.1363 0.6670 C 0 0 0 0 0 0 -6.2276 3.4799 0.5828 C 0 0 0 0 0 0 -6.0832 2.1065 0.8651 C 0 0 0 0 0 0 -4.8155 1.4974 0.7884 C 0 0 0 0 0 0 -3.6800 2.2529 0.4317 C 0 0 0 0 0 0 -3.8282 3.6303 0.1506 C 0 0 0 0 0 0 -5.0954 4.2402 0.2267 C 0 0 0 0 0 0 -2.4841 1.6352 0.3685 N 0 0 0 0 0 0 -1.3177 2.2463 0.1287 N 0 0 0 0 0 0 -0.2051 1.5764 0.0730 C 0 0 0 0 0 0 -0.0401 0.0844 0.2348 C 0 0 0 0 0 0 -0.8899 -0.6242 0.7915 O 0 0 0 0 0 0 1.0873 -0.4491 -0.2669 N 0 0 0 0 0 0 1.3541 -1.8073 -0.1093 N 0 0 0 0 0 0 1.2701 2.6427 -0.2071 S 0 0 0 0 0 0 2.1135 1.9759 -1.2183 O 0 0 0 0 0 0 0.8204 4.0293 -0.4269 O 0 0 0 0 0 0 2.1206 2.5879 1.3685 C 0 0 0 0 0 0 1.7164 3.4577 2.4009 C 0 0 0 0 0 0 2.3571 3.3995 3.6543 C 0 0 0 0 0 0 3.3965 2.4707 3.8744 C 0 0 0 0 0 0 3.7984 1.6032 2.8364 C 0 0 0 0 0 0 3.1602 1.6594 1.5816 C 0 0 0 0 0 0 4.0855 2.4100 5.2222 C 0 0 0 0 0 0 -7.7606 4.5203 1.6730 H 0 0 0 0 0 0 -7.6658 4.9667 -0.0356 H 0 0 0 0 0 0 -8.3811 3.4241 0.4314 H 0 0 0 0 0 0 -6.9424 1.5131 1.1418 H 0 0 0 0 0 0 -4.7241 0.4438 1.0077 H 0 0 0 0 0 0 -2.9732 4.2294 -0.1269 H 0 0 0 0 0 0 -5.1903 5.2940 0.0093 H 0 0 0 0 0 0 -2.4740 0.6363 0.5819 H 0 0 0 0 0 0 1.7417 0.1154 -0.8075 H 0 0 0 0 0 0 0.6997 -2.1713 0.5858 H 0 0 0 0 0 0 1.1613 -2.2923 -0.9843 H 0 0 0 0 0 0 0.9180 4.1658 2.2258 H 0 0 0 0 0 0 2.0471 4.0697 4.4439 H 0 0 0 0 0 0 4.5965 0.8921 2.9982 H 0 0 0 0 0 0 3.4681 0.9949 0.7871 H 0 0 0 0 0 0 4.9398 3.0871 5.2396 H 0 0 0 0 0 0 3.4033 2.6977 6.0229 H 0 0 0 0 0 0 4.4425 1.4014 5.4335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03135479 > 101.801 > 0.000137565 > 1 > ZINC03135479-1212 $$$$ ZINC03138355 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.4294 -0.9928 -5.3321 C 0 0 0 0 0 0 -1.4450 -0.8485 -3.8493 C 0 0 0 0 0 0 -2.3511 -1.1977 -2.8878 C 0 0 0 0 0 0 -1.7235 -0.7855 -1.6838 C 0 0 0 0 0 0 -0.5518 -0.2073 -1.8960 N 0 0 0 0 0 0 -0.3631 -0.2486 -3.2818 O 0 0 0 0 0 0 -2.3046 -0.9351 -0.4855 N 0 0 0 0 0 0 -1.6018 -1.0416 1.0861 S 0 0 0 0 0 0 -1.1417 -2.4306 1.2200 O 0 0 0 0 0 0 -2.6133 -0.4786 1.9905 O 0 0 0 0 0 0 -0.1921 0.0579 1.0434 C 0 0 0 0 0 0 -0.4031 1.4492 1.0187 C 0 0 0 0 0 0 0.6955 2.3163 0.8584 C 0 0 0 0 0 0 1.9998 1.7869 0.7283 C 0 0 0 0 0 0 2.2092 0.3928 0.8108 C 0 0 0 0 0 0 1.1095 -0.4742 0.9627 C 0 0 0 0 0 0 3.0371 2.6043 0.4861 N 0 0 0 0 0 0 3.3341 3.1272 -0.7114 C 0 0 0 0 0 0 4.4643 3.8312 -0.9306 N 0 3 0 0 0 0 4.6247 4.2832 -2.2471 C 0 0 0 0 0 0 3.5669 3.8945 -3.0337 C 0 0 0 0 0 0 2.3811 2.9736 -2.1626 S 0 0 0 0 0 0 5.7738 5.0862 -2.7880 C 0 0 0 0 0 0 5.4406 4.0949 0.1444 C 0 0 0 0 0 0 -1.4407 -0.0163 -5.8160 H 0 0 0 0 0 0 -0.5349 -1.5231 -5.6591 H 0 0 0 0 0 0 -2.2979 -1.5524 -5.6800 H 0 0 0 0 0 0 -3.3045 -1.6829 -3.0340 H 0 0 0 0 0 0 -3.2215 -1.3463 -0.5073 H 0 0 0 0 0 0 -1.4118 1.8327 1.0877 H 0 0 0 0 0 0 0.5192 3.3823 0.8140 H 0 0 0 0 0 0 3.1988 -0.0332 0.7175 H 0 0 0 0 0 0 1.2495 -1.5464 0.9817 H 0 0 0 0 0 0 3.7694 2.5684 1.1798 H 0 0 0 0 0 0 3.4105 4.0926 -4.0855 H 0 0 0 0 0 0 6.7229 4.5680 -2.6450 H 0 0 0 0 0 0 5.6730 5.2804 -3.8566 H 0 0 0 0 0 0 5.8498 6.0546 -2.2917 H 0 0 0 0 0 0 5.8887 3.1558 0.4724 H 0 0 0 0 0 0 6.2366 4.7504 -0.2093 H 0 0 0 0 0 0 4.9451 4.5878 0.9825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 1 19 1 M END > ZINC03138355 > -10.4383 > 7.24589e-05 > 1 > ZINC03138355-1213 $$$$ ZINC03152896 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 4.2724 0.1423 -1.5822 C 0 0 0 0 0 0 3.3948 1.3954 -1.6533 C 0 0 0 0 0 0 2.0754 1.0682 -1.2491 O 0 0 0 0 0 0 1.1407 2.0246 -1.2396 C 0 0 0 0 0 0 1.3415 3.1955 -1.5560 O 0 0 0 0 0 0 -0.0435 1.4504 -0.8104 N 0 0 0 0 0 0 -1.3094 2.0627 -0.6202 C 0 0 0 0 0 0 -1.6490 3.3370 -1.1398 C 0 0 0 0 0 0 -2.9320 3.8754 -0.9176 C 0 0 0 0 0 0 -3.8794 3.1423 -0.1790 C 0 0 0 0 0 0 -3.5580 1.8715 0.3317 C 0 0 0 0 0 0 -2.2756 1.3329 0.1072 C 0 0 0 0 0 0 -5.5066 3.8269 0.1307 S 0 0 0 0 0 0 -5.6893 5.0658 -0.6394 O 0 0 0 0 0 0 -6.4998 2.7444 0.0952 O 0 0 0 0 0 0 -5.4419 4.2973 1.7877 N 0 0 0 0 0 0 -4.5067 5.0101 2.4404 C 0 0 0 0 0 0 -4.3387 4.8070 3.8267 C 0 0 0 0 0 0 -3.3635 5.5311 4.5399 C 0 0 0 0 0 0 -2.5530 6.4690 3.8728 C 0 0 0 0 0 0 -2.7240 6.6859 2.4925 C 0 0 0 0 0 0 -3.6993 5.9623 1.7796 C 0 0 0 0 0 0 4.3078 -0.2547 -0.5675 H 0 0 0 0 0 0 3.8915 -0.6408 -2.2381 H 0 0 0 0 0 0 5.2939 0.3675 -1.8889 H 0 0 0 0 0 0 3.3828 1.7896 -2.6707 H 0 0 0 0 0 0 3.7977 2.1748 -1.0047 H 0 0 0 0 0 0 0.0476 0.4781 -0.5646 H 0 0 0 0 0 0 -0.9480 3.9199 -1.7179 H 0 0 0 0 0 0 -3.1935 4.8465 -1.3118 H 0 0 0 0 0 0 -4.2996 1.3201 0.8908 H 0 0 0 0 0 0 -2.0403 0.3561 0.5043 H 0 0 0 0 0 0 -6.1022 3.7938 2.3557 H 0 0 0 0 0 0 -4.9500 4.0907 4.3560 H 0 0 0 0 0 0 -3.2377 5.3673 5.6003 H 0 0 0 0 0 0 -1.8054 7.0262 4.4194 H 0 0 0 0 0 0 -2.1111 7.4122 1.9787 H 0 0 0 0 0 0 -3.8255 6.1603 0.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03152896 > -24.3798 > 0.000105318 > 1 > ZINC03152896-1214 $$$$ ZINC03165637 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1208 5.6151 0.7762 C 0 0 0 0 0 0 0.1760 4.1114 0.4621 C 0 0 0 0 0 0 -1.2120 3.4848 0.3088 C 0 0 0 0 0 0 -2.1534 4.1611 -0.0997 O 0 0 0 0 0 0 -1.3137 2.1804 0.6213 N 0 0 0 0 0 0 -2.4728 1.3606 0.5897 C 0 0 0 0 0 0 -2.3071 -0.0301 0.4058 C 0 0 0 0 0 0 -3.4438 -0.8685 0.3906 C 0 0 0 0 0 0 -4.6882 -0.3516 0.5916 N 0 3 0 0 0 0 -4.8837 0.9877 0.7502 C 0 0 0 0 0 0 -3.7833 1.8706 0.7661 C 0 0 0 0 0 0 -5.7954 -1.2200 0.5174 C 0 0 0 0 0 0 -5.9665 -1.9982 -0.4859 N 0 0 0 0 0 0 -7.1600 -2.7252 -0.5369 C 0 0 0 0 0 0 -7.3232 -3.7057 -1.5340 C 0 0 0 0 0 0 -8.5143 -4.4498 -1.6061 C 0 0 0 0 0 0 -9.5445 -4.2094 -0.6798 C 0 0 0 0 0 0 -9.3848 -3.2265 0.3138 C 0 0 0 0 0 0 -8.1983 -2.4714 0.4007 C 0 0 0 0 0 0 -8.0683 -1.5333 1.3535 N 0 5 0 0 0 0 -6.8246 -1.0756 1.6258 C 0 0 0 0 0 0 -6.5185 -0.7557 2.9521 C 0 0 0 0 0 0 -7.5539 -0.7268 3.9279 C 0 0 0 0 0 0 -8.3158 -0.6298 4.7920 N 0 0 0 0 0 0 -5.1916 -0.5601 3.3929 C 0 0 0 0 0 0 -4.0599 -0.4080 3.5649 N 0 0 0 0 0 0 1.1221 6.0224 0.9153 H 0 0 0 0 0 0 -0.3520 6.1720 -0.0342 H 0 0 0 0 0 0 -0.4474 5.8094 1.6867 H 0 0 0 0 0 0 0.7228 3.6008 1.2555 H 0 0 0 0 0 0 0.7313 3.9502 -0.4624 H 0 0 0 0 0 0 -0.4436 1.7347 0.8704 H 0 0 0 0 0 0 -1.3253 -0.4640 0.2672 H 0 0 0 0 0 0 -3.3800 -1.9386 0.2424 H 0 0 0 0 0 0 -5.9033 1.3342 0.8543 H 0 0 0 0 0 0 -3.9584 2.9302 0.9135 H 0 0 0 0 0 0 -6.5373 -3.8944 -2.2495 H 0 0 0 0 0 0 -8.6396 -5.2020 -2.3694 H 0 0 0 0 0 0 -10.4624 -4.7760 -0.7288 H 0 0 0 0 0 0 -10.1893 -3.0530 1.0158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 3 0 0 0 M CHG 2 9 1 20 -1 M END > ZINC03165637 > -44.3782 > 6.55296e-05 > 1 > ZINC03165637-1215 $$$$ ZINC03168325 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.0623 -3.6239 -0.3020 C 0 0 0 0 0 0 -0.0296 -2.8435 -0.7231 C 0 0 0 0 0 0 0.0868 -1.4404 -0.7791 C 0 0 0 0 0 0 1.2906 -0.7910 -0.4167 C 0 0 0 0 0 0 2.3772 -1.5943 0.0064 C 0 0 0 0 0 0 2.2677 -2.9977 0.0633 C 0 0 0 0 0 0 1.4131 0.6825 -0.4882 C 0 0 0 0 0 0 0.4283 1.4813 -0.9882 N 0 0 0 0 0 0 0.9029 2.6860 -0.9514 N 0 0 0 0 0 0 2.1514 2.5810 -0.4441 N 0 0 3 0 0 0 2.5136 1.3185 -0.1188 N 0 0 0 0 0 0 3.0330 3.7256 -0.2694 C 0 0 0 0 0 0 4.1619 3.7789 -1.3068 C 0 0 0 0 0 0 4.5244 4.8668 -1.7543 O 0 0 0 0 0 0 4.7328 2.6138 -1.6550 N 0 0 0 0 0 0 5.7219 2.4686 -2.5679 N 0 0 0 0 0 0 6.0037 1.2324 -2.8325 C 0 0 0 0 0 0 5.2354 0.0202 -2.2315 C 0 0 0 0 0 0 5.2391 -1.3029 -3.0159 C 0 0 0 0 0 0 6.5235 -2.1340 -2.8655 C 0 0 0 0 0 0 7.8109 -1.3486 -3.1438 C 0 0 0 0 0 0 7.6111 -0.2681 -4.2122 C 0 0 0 0 0 0 7.0828 0.9745 -3.6636 N 0 0 0 0 0 0 0.9747 -4.7002 -0.2587 H 0 0 0 0 0 0 -0.9581 -3.3194 -1.0047 H 0 0 0 0 0 0 -0.7607 -0.8552 -1.1071 H 0 0 0 0 0 0 3.3104 -1.1303 0.2907 H 0 0 0 0 0 0 3.1088 -3.5930 0.3884 H 0 0 0 0 0 0 2.4426 4.6404 -0.3320 H 0 0 0 0 0 0 3.4650 3.6884 0.7301 H 0 0 0 0 0 0 4.3882 1.7535 -1.2471 H 0 0 0 0 0 0 5.5850 -0.1510 -1.2127 H 0 0 0 0 0 0 4.1785 0.2740 -2.1537 H 0 0 0 0 0 0 5.0152 -1.1109 -4.0660 H 0 0 0 0 0 0 4.4086 -1.9155 -2.6618 H 0 0 0 0 0 0 6.4635 -2.9791 -3.5528 H 0 0 0 0 0 0 6.5764 -2.5667 -1.8656 H 0 0 0 0 0 0 8.5813 -2.0493 -3.4687 H 0 0 0 0 0 0 8.1899 -0.8977 -2.2251 H 0 0 0 0 0 0 6.9914 -0.6227 -5.0367 H 0 0 0 0 0 0 8.5810 -0.0307 -4.6509 H 0 0 0 0 0 0 7.5594 1.7926 -4.0160 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 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 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03168325 > 17.2329 > 0.000102803 > 1 > ZINC03168325-1216 $$$$ ZINC03191456 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -1.4355 5.7527 -2.1201 C 0 0 0 0 0 0 -1.9733 4.7445 -2.9612 O 0 0 0 0 0 0 -1.7426 3.4288 -2.6219 C 0 0 0 0 0 0 -1.0075 3.0005 -1.4830 C 0 0 0 0 0 0 -0.8162 1.6192 -1.2077 C 0 0 0 0 0 0 -1.3615 0.6408 -2.0726 C 0 0 0 0 0 0 -2.0841 1.0823 -3.1904 C 0 0 0 0 0 0 -2.2672 2.4242 -3.4541 C 0 0 0 0 0 0 -2.9980 2.5642 -4.5904 O 0 0 0 0 0 0 -3.2694 1.2620 -5.0379 C 0 0 0 0 0 0 -2.6922 0.3402 -4.1501 O 0 0 0 0 0 0 -0.0241 1.1913 0.0233 C 0 0 1 0 0 0 0.0112 0.1009 0.0574 H 0 0 0 0 0 0 1.4184 1.6891 0.0053 C 0 0 0 0 0 0 1.8872 2.5522 0.9290 C 0 0 0 0 0 0 3.2650 3.0356 0.8961 C 0 0 0 0 0 0 3.7771 3.9603 1.8307 C 0 0 0 0 0 0 5.1152 4.3895 1.7329 C 0 0 0 0 0 0 5.9388 3.8959 0.7024 C 0 0 0 0 0 0 5.4249 2.9728 -0.2295 C 0 0 0 0 0 0 4.0870 2.5395 -0.1364 C 0 0 0 0 0 0 3.6112 1.6313 -1.0569 O 0 0 0 0 0 0 2.3286 1.1433 -1.0475 C 0 0 0 0 0 0 1.9750 0.2869 -1.8559 O 0 0 0 0 0 0 1.1142 3.0174 1.9684 O 0 0 0 0 0 0 -0.1423 2.5012 2.1728 C 0 0 0 0 0 0 -0.7167 1.6408 1.3006 C 0 0 0 0 0 0 -2.0097 1.0832 1.5420 C 0 0 0 0 0 0 -3.0501 0.6370 1.7863 N 0 0 0 0 0 0 -0.7079 2.9656 3.3446 N 0 0 0 0 0 0 -1.8428 5.6880 -1.1102 H 0 0 0 0 0 0 -0.3470 5.6960 -2.0762 H 0 0 0 0 0 0 -1.6988 6.7320 -2.5196 H 0 0 0 0 0 0 -0.5790 3.7213 -0.8037 H 0 0 0 0 0 0 -1.2266 -0.4163 -1.8947 H 0 0 0 0 0 0 -4.3482 1.1069 -5.0767 H 0 0 0 0 0 0 -2.8482 1.1235 -6.0342 H 0 0 0 0 0 0 3.1484 4.3430 2.6216 H 0 0 0 0 0 0 5.5095 5.0978 2.4478 H 0 0 0 0 0 0 6.9656 4.2244 0.6261 H 0 0 0 0 0 0 6.0584 2.5940 -1.0188 H 0 0 0 0 0 0 -0.2122 3.6057 3.9503 H 0 0 0 0 0 0 -1.6307 2.6942 3.6620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 M END > ZINC03191456 > 12_R_14_27_5_13 > 55.9648 > 0.000117072 > 1 > 12_R_14_27_5_13 > 12_R_14_27_5_13 > ZINC03191456-1217 $$$$ ZINC03191611 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.1792 2.0513 -0.9128 C 0 0 0 0 0 0 -0.0418 1.3546 -0.7142 O 0 0 0 0 0 0 0.0129 0.0112 -0.4021 C 0 0 0 0 0 0 1.2128 -0.7379 -0.3636 C 0 0 0 0 0 0 1.2140 -2.1108 -0.0333 C 0 0 0 0 0 0 -0.0177 -2.7330 0.2640 C 0 0 0 0 0 0 -1.2338 -2.0098 0.2310 C 0 0 0 0 0 0 -1.2062 -0.6404 -0.1101 C 0 0 0 0 0 0 -2.3824 0.0636 -0.1307 O 0 0 0 0 0 0 -2.9182 0.2201 -1.4334 C 0 0 0 0 0 0 -2.4665 -2.5664 0.5054 O 0 0 0 0 0 0 -2.5201 -3.9164 0.9393 C 0 0 0 0 0 0 2.4743 -2.8814 -0.0110 C 0 0 0 0 0 0 2.5384 -4.2253 -0.4120 C 0 0 0 0 0 0 3.7745 -4.9066 -0.3809 C 0 0 0 0 0 0 4.9244 -4.1992 0.0670 C 0 0 0 0 0 0 6.2133 -4.7883 0.1497 C 0 0 0 0 0 0 7.3162 -4.0448 0.6078 C 0 0 0 0 0 0 7.1474 -2.7049 0.9920 C 0 0 0 0 0 0 5.8723 -2.1179 0.9150 C 0 0 0 0 0 0 4.7554 -2.8434 0.4580 C 0 0 0 0 0 0 3.5633 -2.2197 0.4164 N 0 0 0 0 0 0 3.8152 -6.3361 -0.8419 C 0 0 0 0 0 0 4.6622 -6.7532 -1.6305 O 0 0 0 0 0 0 2.8623 -7.1172 -0.3170 N 0 0 0 0 0 0 2.7634 -8.4650 -0.6653 N 0 0 0 0 0 0 0.9656 3.1036 -1.0992 H 0 0 0 0 0 0 1.8188 1.9963 -0.0308 H 0 0 0 0 0 0 1.7208 1.6672 -1.7781 H 0 0 0 0 0 0 2.1628 -0.2779 -0.5878 H 0 0 0 0 0 0 -0.0065 -3.7775 0.5286 H 0 0 0 0 0 0 -2.2511 0.7953 -2.0765 H 0 0 0 0 0 0 -3.1043 -0.7483 -1.9000 H 0 0 0 0 0 0 -3.8674 0.7522 -1.3751 H 0 0 0 0 0 0 -2.1580 -4.5974 0.1681 H 0 0 0 0 0 0 -1.9457 -4.0647 1.8547 H 0 0 0 0 0 0 -3.5551 -4.1828 1.1536 H 0 0 0 0 0 0 1.6526 -4.7139 -0.7919 H 0 0 0 0 0 0 6.3869 -5.8140 -0.1398 H 0 0 0 0 0 0 8.2945 -4.5042 0.6610 H 0 0 0 0 0 0 7.9915 -2.1288 1.3439 H 0 0 0 0 0 0 5.7343 -1.0896 1.2104 H 0 0 0 0 0 0 2.2054 -6.7258 0.3418 H 0 0 0 0 0 0 3.1789 -8.5772 -1.5913 H 0 0 0 0 0 0 3.3280 -9.0167 -0.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03191611 > -9.88645 > 4.3157e-05 > 1 > ZINC03191611-1218 $$$$ ZINC03192256 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1530 -2.2192 -0.2621 C 0 0 0 0 0 0 -1.1791 -0.8150 -0.0589 O 0 0 0 0 0 0 0.0169 -0.1270 -0.0580 C 0 0 0 0 0 0 1.2767 -0.7443 -0.2507 C 0 0 0 0 0 0 2.4591 0.0174 -0.2380 C 0 0 0 0 0 0 2.4103 1.4127 -0.0326 C 0 0 0 0 0 0 1.1549 2.0258 0.1592 C 0 0 0 0 0 0 -0.0443 1.2697 0.1486 C 0 0 0 0 0 0 -1.2967 1.8204 0.3311 O 0 0 0 0 0 0 -1.3982 3.2203 0.5417 C 0 0 0 0 0 0 3.6196 2.2558 -0.0098 C 0 0 0 0 0 0 4.8917 1.8381 -0.1686 C 0 0 0 0 0 0 5.9899 2.7886 -0.1230 C 0 0 0 0 0 0 5.8603 3.9995 0.0485 O 0 0 0 0 0 0 7.1645 2.1613 -0.3046 N 0 0 0 0 0 0 8.5031 2.6574 -0.3701 C 0 0 0 0 0 0 8.8274 3.9626 0.0776 C 0 0 0 0 0 0 10.1434 4.4452 0.0107 C 0 0 0 0 0 0 11.1627 3.6300 -0.5011 C 0 0 0 0 0 0 10.8763 2.3203 -0.9403 C 0 0 0 0 0 0 9.5464 1.8128 -0.8715 C 0 0 0 0 0 0 9.2928 0.3873 -1.3340 C 0 0 0 0 0 0 8.1904 -0.1525 -1.2581 O 0 0 0 0 0 0 10.3416 -0.2835 -1.8373 N 0 0 0 0 0 0 10.2769 -1.2341 -2.1674 H 0 0 0 0 0 0 11.6620 0.2451 -1.9091 N 0 0 0 0 0 0 12.3340 -0.4016 -2.2922 H 0 0 0 0 0 0 11.9951 1.4721 -1.4844 C 0 0 0 0 0 0 13.1511 1.8761 -1.5438 O 0 0 0 0 0 0 -0.5877 -2.7251 0.5217 H 0 0 0 0 0 0 -2.1722 -2.6043 -0.2333 H 0 0 0 0 0 0 -0.7324 -2.4735 -1.2359 H 0 0 0 0 0 0 1.3644 -1.8071 -0.4114 H 0 0 0 0 0 0 3.3969 -0.4934 -0.3892 H 0 0 0 0 0 0 1.1317 3.0928 0.3152 H 0 0 0 0 0 0 -2.4471 3.4887 0.6667 H 0 0 0 0 0 0 -0.8702 3.5270 1.4455 H 0 0 0 0 0 0 -1.0146 3.7809 -0.3117 H 0 0 0 0 0 0 3.4459 3.3121 0.1515 H 0 0 0 0 0 0 5.1046 0.7934 -0.3315 H 0 0 0 0 0 0 7.0911 1.1704 -0.5064 H 0 0 0 0 0 0 8.0821 4.6256 0.4887 H 0 0 0 0 0 0 10.3685 5.4450 0.3531 H 0 0 0 0 0 0 12.1730 4.0136 -0.5525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03192256 > 19.9608 > 6.40314e-05 > 1 > ZINC03192256-1219 $$$$ ZINC03196310 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.4413 8.8307 3.3709 C 0 0 0 0 0 0 -2.2946 8.2370 2.5648 C 0 0 0 0 0 0 -1.4622 7.5030 3.0881 O 0 0 0 0 0 0 -2.2848 8.5689 1.2151 N 0 0 0 0 0 0 -1.0719 8.1506 0.0831 S 0 0 0 0 0 0 0.2169 8.6401 0.5938 O 0 0 0 0 0 0 -1.5738 8.6048 -1.2224 O 0 0 0 0 0 0 -1.0839 6.3573 0.1043 C 0 0 0 0 0 0 -2.0272 5.6619 -0.6750 C 0 0 0 0 0 0 -2.0398 4.2530 -0.6617 C 0 0 0 0 0 0 -1.1080 3.5334 0.1166 C 0 0 0 0 0 0 -0.1712 4.2466 0.9074 C 0 0 0 0 0 0 -0.1541 5.6554 0.8936 C 0 0 0 0 0 0 -1.1855 2.1384 0.1041 N 0 0 0 0 0 0 -0.1233 1.4455 0.0055 C 0 0 0 0 0 0 -0.0844 -0.0320 0.0033 C 0 0 0 0 0 0 -1.2640 -0.8013 0.1269 C 0 0 0 0 0 0 -1.2102 -2.2099 0.1239 C 0 0 0 0 0 0 0.0328 -2.8758 -0.0037 C 0 0 0 0 0 0 1.2037 -2.1038 -0.1264 C 0 0 0 0 0 0 1.1522 -0.6985 -0.1236 C 0 0 0 0 0 0 2.3963 -2.7471 -0.2486 O 0 0 0 0 0 0 0.1916 -4.2460 -0.0176 O 0 0 0 0 0 0 -0.9720 -5.0511 0.1055 C 0 0 0 0 0 0 -4.3998 8.4745 2.9944 H 0 0 0 0 0 0 -3.3559 8.5382 4.4178 H 0 0 0 0 0 0 -3.4212 9.9192 3.3196 H 0 0 0 0 0 0 -3.0161 9.1254 0.7849 H 0 0 0 0 0 0 -2.7326 6.2121 -1.2798 H 0 0 0 0 0 0 -2.7671 3.7204 -1.2575 H 0 0 0 0 0 0 0.5322 3.7254 1.5404 H 0 0 0 0 0 0 0.5527 6.2048 1.4991 H 0 0 0 0 0 0 0.8491 1.9379 -0.0936 H 0 0 0 0 0 0 -2.2212 -0.3084 0.2259 H 0 0 0 0 0 0 -2.1367 -2.7541 0.2211 H 0 0 0 0 0 0 2.0709 -0.1381 -0.2199 H 0 0 0 0 0 0 2.2359 -3.6815 -0.2305 H 0 0 0 0 0 0 -1.4820 -4.8726 1.0532 H 0 0 0 0 0 0 -1.6666 -4.8767 -0.7174 H 0 0 0 0 0 0 -0.6872 -6.1028 0.0783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03196310 > -33.7591 > 4.55456e-05 > 1 > ZINC03196310-1220 $$$$ ZINC03203516 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.8974 10.6123 4.3328 C 0 0 0 0 0 0 4.6894 9.1466 4.5645 C 0 0 0 0 0 0 3.6372 8.3704 4.1331 C 0 0 0 0 0 0 3.8153 6.7092 4.6612 S 0 0 0 0 0 0 5.3332 7.1421 5.4334 C 0 0 0 0 0 0 5.6459 8.4302 5.2925 N 0 0 0 0 0 0 6.1881 6.1739 6.1728 C 0 0 0 0 0 0 2.4269 8.7233 3.3624 C 0 0 0 0 0 0 2.0212 9.8837 3.2967 O 0 0 0 0 0 0 1.8156 7.7405 2.6961 N 0 0 0 0 0 0 0.7866 8.0781 1.8017 N 0 0 2 0 0 0 1.1137 7.8527 0.1390 S 0 0 0 0 0 0 2.4473 8.4164 -0.1142 O 0 0 0 0 0 0 -0.0669 8.3255 -0.5949 O 0 0 0 0 0 0 1.2020 6.0714 -0.0021 C 0 0 0 0 0 0 2.4074 5.4522 -0.3868 C 0 0 0 0 0 0 2.4749 4.0467 -0.4631 C 0 0 0 0 0 0 1.3401 3.2673 -0.1519 C 0 0 0 0 0 0 1.4038 1.8606 -0.2250 C 0 0 0 0 0 0 0.2701 1.0848 0.0861 C 0 0 0 0 0 0 -0.9311 1.7115 0.4707 C 0 0 0 0 0 0 -1.0023 3.1162 0.5455 C 0 0 0 0 0 0 0.1295 3.8981 0.2356 C 0 0 0 0 0 0 0.0641 5.3043 0.3098 C 0 0 0 0 0 0 4.1254 11.1998 4.8300 H 0 0 0 0 0 0 5.8630 10.9484 4.7111 H 0 0 0 0 0 0 4.8584 10.8515 3.2701 H 0 0 0 0 0 0 5.7212 5.1894 6.1901 H 0 0 0 0 0 0 7.1618 6.0940 5.6898 H 0 0 0 0 0 0 6.3315 6.5132 7.1987 H 0 0 0 0 0 0 2.1752 6.7989 2.6703 H 0 0 0 0 0 0 0.5958 9.0742 1.9475 H 0 0 0 0 0 0 3.2720 6.0564 -0.6225 H 0 0 0 0 0 0 3.3986 3.5720 -0.7617 H 0 0 0 0 0 0 2.3196 1.3692 -0.5207 H 0 0 0 0 0 0 0.3215 0.0070 0.0279 H 0 0 0 0 0 0 -1.8000 1.1141 0.7070 H 0 0 0 0 0 0 -1.9295 3.5871 0.8394 H 0 0 0 0 0 0 -0.8466 5.8070 0.6022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 24 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 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 1 0 0 0 24 39 1 0 0 0 M END > ZINC03203516 > -24.9055 > 0.000109646 > 1 > 11_R_12_10_32 > 11_R_12_10_32 > ZINC03203516-1221 $$$$ ZINC03207937 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 9.0340 2.6379 -4.8940 C 0 0 0 0 0 0 8.6874 2.5907 -6.2579 C 0 0 0 0 0 0 7.5893 1.8168 -6.6792 C 0 0 0 0 0 0 6.8379 1.0904 -5.7342 C 0 0 0 0 0 0 7.1790 1.1348 -4.3663 C 0 0 0 0 0 0 8.2846 1.9129 -3.9470 C 0 0 0 0 0 0 6.3535 0.3658 -3.5099 N 0 0 0 0 0 0 6.4101 0.1681 -2.1852 C 0 0 0 0 0 0 7.1798 0.7418 -1.4181 O 0 0 0 0 0 0 5.3582 -0.7585 -1.6458 C 0 0 0 0 0 0 4.8811 -1.8554 -2.4058 C 0 0 0 0 0 0 3.8988 -2.7186 -1.8782 C 0 0 0 0 0 0 3.3869 -2.4959 -0.5850 C 0 0 0 0 0 0 3.8669 -1.4136 0.1770 C 0 0 0 0 0 0 4.8579 -0.5584 -0.3397 C 0 0 0 0 0 0 3.2123 -1.1257 1.8206 S 0 0 0 0 0 0 4.2490 -0.4679 2.6291 O 0 0 0 0 0 0 2.5703 -2.3634 2.2884 O 0 0 0 0 0 0 1.9517 0.0368 1.5505 N 0 0 0 0 0 0 0.6669 -0.4005 0.9708 C 0 0 0 0 0 0 0.5636 -0.0202 -0.5168 C 0 0 0 0 0 0 0.8130 1.4786 -0.7223 C 0 0 0 0 0 0 2.1799 1.8599 -0.1416 C 0 0 0 0 0 0 2.2931 1.4587 1.3412 C 0 0 0 0 0 0 5.7709 0.3331 -6.1345 O 0 0 0 0 0 0 9.8773 3.2309 -4.5696 H 0 0 0 0 0 0 9.2657 3.1485 -6.9805 H 0 0 0 0 0 0 7.3357 1.7888 -7.7284 H 0 0 0 0 0 0 8.5789 1.9712 -2.9102 H 0 0 0 0 0 0 5.6207 -0.1171 -4.0080 H 0 0 0 0 0 0 5.2724 -2.0542 -3.3939 H 0 0 0 0 0 0 3.5421 -3.5555 -2.4617 H 0 0 0 0 0 0 2.6344 -3.1497 -0.1680 H 0 0 0 0 0 0 5.2214 0.2571 0.2707 H 0 0 0 0 0 0 -0.1418 0.0693 1.5317 H 0 0 0 0 0 0 0.5403 -1.4760 1.1010 H 0 0 0 0 0 0 -0.4226 -0.2884 -0.8973 H 0 0 0 0 0 0 1.2820 -0.5964 -1.1002 H 0 0 0 0 0 0 0.7707 1.7276 -1.7830 H 0 0 0 0 0 0 0.0282 2.0556 -0.2314 H 0 0 0 0 0 0 2.9687 1.3821 -0.7211 H 0 0 0 0 0 0 2.3406 2.9338 -0.2437 H 0 0 0 0 0 0 1.6142 2.0658 1.9409 H 0 0 0 0 0 0 3.2955 1.6667 1.7179 H 0 0 0 0 0 0 5.6230 0.3738 -7.0674 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03207937 > -14.7946 > 5.76834e-05 > 1 > ZINC03207937-1222 $$$$ ZINC03209767 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 3.1076 -4.3777 -1.2632 C 0 0 0 0 0 0 3.6765 -3.1553 -0.5708 C 0 0 0 0 0 0 3.0223 -2.1180 -0.0401 C 0 0 0 0 0 0 4.0035 -1.1782 0.4898 C 0 0 0 0 0 0 3.7948 -0.1199 1.0842 O 0 0 0 0 0 0 5.2082 -1.7473 0.2447 N 0 0 0 0 0 0 5.0252 -2.9771 -0.4031 N 0 0 0 0 0 0 5.9156 -4.0294 0.0807 C 0 0 0 0 0 0 6.4870 -1.1287 0.3748 C 0 0 0 0 0 0 6.8176 -0.3831 1.5298 C 0 0 0 0 0 0 8.0913 0.2043 1.6588 C 0 0 0 0 0 0 9.0468 0.0491 0.6366 C 0 0 0 0 0 0 8.7272 -0.6930 -0.5163 C 0 0 0 0 0 0 7.4535 -1.2804 -0.6460 C 0 0 0 0 0 0 1.6435 -1.9438 -0.0477 N 0 0 0 0 0 0 0.9127 -2.1377 0.9773 C 0 0 0 0 0 0 1.2829 -2.6634 2.3120 C 0 0 0 0 0 0 2.4785 -3.1500 2.8844 C 0 0 0 0 0 0 2.4538 -3.5891 4.2280 C 0 0 0 0 0 0 1.2541 -3.5505 4.9783 C 0 0 0 0 0 0 0.0593 -3.0776 4.3921 C 0 0 0 0 0 0 0.1119 -2.6438 3.0548 C 0 0 0 0 0 0 -0.9481 -2.1318 2.1700 C 0 0 0 0 0 0 -0.5019 -1.8580 0.9913 N 0 0 0 0 0 0 -2.2398 -1.9980 2.6292 N 0 0 0 0 0 0 2.4111 -4.0671 -2.0427 H 0 0 0 0 0 0 3.8871 -4.9811 -1.7277 H 0 0 0 0 0 0 2.5622 -4.9942 -0.5487 H 0 0 0 0 0 0 5.4133 -4.9968 0.0960 H 0 0 0 0 0 0 6.7845 -4.1167 -0.5716 H 0 0 0 0 0 0 6.2680 -3.8284 1.0935 H 0 0 0 0 0 0 6.0936 -0.2542 2.3220 H 0 0 0 0 0 0 8.3320 0.7776 2.5423 H 0 0 0 0 0 0 10.0223 0.5036 0.7348 H 0 0 0 0 0 0 9.4570 -0.8077 -1.3045 H 0 0 0 0 0 0 7.2154 -1.8388 -1.5398 H 0 0 0 0 0 0 3.3976 -3.1995 2.3247 H 0 0 0 0 0 0 3.3598 -3.9597 4.6857 H 0 0 0 0 0 0 1.2517 -3.8907 6.0040 H 0 0 0 0 0 0 -0.8624 -3.0542 4.9527 H 0 0 0 0 0 0 -2.9753 -1.6349 2.0418 H 0 0 0 0 0 0 -2.5351 -2.2054 3.5689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03209767 > 60.4131 > 6.98537e-05 > 1 > ZINC03209767-1223 $$$$ ZINC03223828 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.6739 6.9701 0.8179 C 0 0 0 0 0 0 2.2906 5.5252 0.5734 C 0 0 0 0 0 0 1.6157 4.7935 1.5721 C 0 0 0 0 0 0 1.2625 3.4493 1.3468 C 0 0 0 0 0 0 1.5826 2.8305 0.1194 C 0 0 0 0 0 0 2.2595 3.5622 -0.8795 C 0 0 0 0 0 0 2.6132 4.9058 -0.6515 C 0 0 0 0 0 0 1.2424 1.4780 -0.1038 N 0 0 0 0 0 0 2.0839 0.4400 -0.2783 C 0 0 0 0 0 0 1.3911 -0.6821 -0.5203 N 0 0 0 0 0 0 0.0468 -0.3382 -0.4915 N 0 0 0 0 0 0 0.0071 0.9732 -0.2448 C 0 0 0 0 0 0 -1.4645 1.9433 -0.1368 S 0 0 0 0 0 0 -2.7008 0.6211 -0.3825 C 0 0 0 0 0 0 -4.1565 1.0880 -0.3466 C 0 0 0 0 0 0 -5.0669 0.2650 -0.4251 O 0 0 0 0 0 0 -4.3917 2.4023 -0.2309 N 0 0 0 0 0 0 -5.6949 2.8946 -0.1811 N 0 0 0 0 0 0 3.5472 0.4737 -0.2387 C 0 0 0 0 0 0 4.2383 1.2082 0.7514 C 0 0 0 0 0 0 5.6468 1.2366 0.7642 C 0 0 0 0 0 0 6.3748 0.5266 -0.2096 C 0 0 0 0 0 0 5.6939 -0.2144 -1.1943 C 0 0 0 0 0 0 4.2854 -0.2410 -1.2072 C 0 0 0 0 0 0 3.6706 7.0263 1.2564 H 0 0 0 0 0 0 2.6765 7.5358 -0.1143 H 0 0 0 0 0 0 1.9712 7.4508 1.4992 H 0 0 0 0 0 0 1.3664 5.2593 2.5149 H 0 0 0 0 0 0 0.7457 2.8966 2.1184 H 0 0 0 0 0 0 2.5142 3.0955 -1.8204 H 0 0 0 0 0 0 3.1344 5.4572 -1.4211 H 0 0 0 0 0 0 -2.5243 0.1373 -1.3437 H 0 0 0 0 0 0 -2.5691 -0.1404 0.3870 H 0 0 0 0 0 0 -3.6130 3.0442 -0.1540 H 0 0 0 0 0 0 -6.0039 3.1079 -1.1278 H 0 0 0 0 0 0 -6.2936 2.1417 0.1612 H 0 0 0 0 0 0 3.6919 1.7500 1.5091 H 0 0 0 0 0 0 6.1686 1.8010 1.5236 H 0 0 0 0 0 0 7.4553 0.5459 -0.1985 H 0 0 0 0 0 0 6.2507 -0.7652 -1.9389 H 0 0 0 0 0 0 3.7657 -0.8141 -1.9625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 19 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 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03223828 > 18.3321 > 6.82601e-05 > 1 > ZINC03223828-1224 $$$$ ZINC03231911 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6051 9.4603 -0.7422 C 0 0 0 0 0 0 1.4689 7.9983 -1.1358 C 0 0 0 0 0 0 2.5049 7.3028 -1.6367 C 0 0 0 0 0 0 2.4606 5.8469 -2.0589 C 0 0 0 0 0 0 3.8050 5.3287 -2.5300 C 0 0 0 0 0 0 4.7074 4.7519 -1.5984 C 0 0 0 0 0 0 5.9680 4.2692 -2.0187 C 0 0 0 0 0 0 6.2915 4.3820 -3.3798 C 0 0 0 0 0 0 5.4179 4.9439 -4.2876 C 0 0 0 0 0 0 4.1604 5.4308 -3.8968 C 0 0 0 0 0 0 5.9763 4.9308 -5.5243 O 0 0 0 0 0 0 7.2389 4.3351 -5.3685 C 0 0 0 0 0 0 7.4259 3.9978 -4.0178 O 0 0 0 0 0 0 0.2191 7.4256 -0.9539 N 0 0 0 0 0 0 -0.8528 8.1036 -0.3848 N 0 0 0 0 0 0 -2.0268 7.4895 -0.2018 C 0 0 0 0 0 0 -2.2045 6.3071 -0.4936 O 0 0 0 0 0 0 -3.1026 8.3039 0.4559 C 0 0 0 0 0 0 -3.2203 9.6924 0.2152 C 0 0 0 0 0 0 -4.2490 10.4327 0.8279 C 0 0 0 0 0 0 -5.1711 9.7904 1.6765 C 0 0 0 0 0 0 -5.0813 8.3999 1.9181 C 0 0 0 0 0 0 -4.0433 7.6676 1.2964 C 0 0 0 0 0 0 -6.0545 7.7258 2.8030 N 0 3 0 0 0 0 -6.9505 8.4021 3.2987 O 0 0 0 0 0 0 -5.9195 6.5234 3.0053 O 0 5 0 0 0 0 1.5278 9.5752 0.3395 H 0 0 0 0 0 0 2.5733 9.8591 -1.0480 H 0 0 0 0 0 0 0.8394 10.0713 -1.2213 H 0 0 0 0 0 0 3.4598 7.7946 -1.7632 H 0 0 0 0 0 0 2.1100 5.2396 -1.2233 H 0 0 0 0 0 0 1.7288 5.7309 -2.8596 H 0 0 0 0 0 0 4.4348 4.6797 -0.5553 H 0 0 0 0 0 0 6.6623 3.8281 -1.3193 H 0 0 0 0 0 0 3.4927 5.8694 -4.6235 H 0 0 0 0 0 0 7.2962 3.4347 -5.9812 H 0 0 0 0 0 0 8.0146 5.0348 -5.6816 H 0 0 0 0 0 0 0.0355 6.4536 -1.1857 H 0 0 0 0 0 0 -0.6765 9.0533 -0.0963 H 0 0 0 0 0 0 -2.5347 10.1988 -0.4497 H 0 0 0 0 0 0 -4.3373 11.4940 0.6423 H 0 0 0 0 0 0 -5.9580 10.3688 2.1399 H 0 0 0 0 0 0 -3.9655 6.6017 1.4648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03231911 > 25.6486 > 6.97888e-05 > 1 > ZINC03231911-1225 $$$$ ZINC03232480 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.3518 1.8604 -1.1367 C 0 0 0 0 0 0 -0.3773 0.9663 -0.1118 C 0 0 0 0 0 0 -1.7304 0.4842 -0.6708 C 0 0 0 0 0 0 -0.5239 1.6144 1.2172 N 0 0 0 0 0 0 -0.7320 3.0268 1.2573 C 0 0 0 0 0 0 -1.9611 3.5820 0.8362 C 0 0 0 0 0 0 -2.1523 4.9773 0.8564 C 0 0 0 0 0 0 -1.1184 5.8253 1.2972 C 0 0 0 0 0 0 0.1071 5.2779 1.7224 C 0 0 0 0 0 0 0.3008 3.8832 1.7031 C 0 0 0 0 0 0 -0.4668 0.9201 2.3905 C 0 0 0 0 0 0 -0.5854 1.4684 3.4887 O 0 0 0 0 0 0 -0.2403 -0.5987 2.3627 C 0 0 0 0 0 0 -0.4520 -1.4334 3.9646 S 0 0 0 0 0 0 -0.1056 -3.1393 3.4763 C 0 0 0 0 0 0 -0.2074 -3.9907 4.5769 N 0 0 0 0 0 0 -0.4447 -3.6054 5.4759 H 0 0 0 0 0 0 -0.0051 -5.3222 4.5199 C 0 0 0 0 0 0 -0.1104 -6.0190 5.5259 O 0 0 0 0 0 0 0.3385 -5.8302 3.1911 C 0 0 0 0 0 0 0.4269 -4.9694 2.1516 C 0 0 0 0 0 0 0.2000 -3.6022 2.3017 N 0 0 0 0 0 0 0.7408 -5.3152 0.8556 N 0 0 0 0 0 0 -0.2311 2.7441 -1.4001 H 0 0 0 0 0 0 1.3138 2.2006 -0.7514 H 0 0 0 0 0 0 0.5463 1.3164 -2.0614 H 0 0 0 0 0 0 0.2663 0.0922 -0.0188 H 0 0 0 0 0 0 -1.5835 -0.1349 -1.5565 H 0 0 0 0 0 0 -2.2885 -0.1110 0.0516 H 0 0 0 0 0 0 -2.3644 1.3181 -0.9696 H 0 0 0 0 0 0 -2.7688 2.9450 0.5106 H 0 0 0 0 0 0 -3.0957 5.3972 0.5389 H 0 0 0 0 0 0 -1.2676 6.8953 1.3161 H 0 0 0 0 0 0 0.8982 5.9273 2.0681 H 0 0 0 0 0 0 1.2428 3.4720 2.0360 H 0 0 0 0 0 0 -0.9307 -1.0644 1.6612 H 0 0 0 0 0 0 0.7734 -0.7960 2.0143 H 0 0 0 0 0 0 0.5162 -6.8876 3.0632 H 0 0 0 0 0 0 0.9470 -6.2650 0.5801 H 0 0 0 0 0 0 0.8036 -4.6190 0.1274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03232480 > 9.43905 > 3.93518e-05 > 1 > ZINC03232480-1226 $$$$ ZINC03232480 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.3495 1.7569 -1.1180 C 0 0 0 0 0 0 -0.3885 0.8890 -0.0771 C 0 0 0 0 0 0 -1.7460 0.4094 -0.6278 C 0 0 0 0 0 0 -0.5293 1.5630 1.2398 N 0 0 0 0 0 0 -0.7257 2.9778 1.2523 C 0 0 0 0 0 0 -1.9499 3.5350 0.8198 C 0 0 0 0 0 0 -2.1293 4.9319 0.8117 C 0 0 0 0 0 0 -1.0882 5.7799 1.2359 C 0 0 0 0 0 0 0.1322 5.2306 1.6731 C 0 0 0 0 0 0 0.3139 3.8342 1.6818 C 0 0 0 0 0 0 -0.4746 0.8905 2.4264 C 0 0 0 0 0 0 -0.5815 1.4635 3.5129 O 0 0 0 0 0 0 -0.2621 -0.6293 2.4244 C 0 0 0 0 0 0 -0.5008 -1.4452 4.0345 S 0 0 0 0 0 0 -0.1471 -3.1385 3.6266 C 0 0 0 0 0 0 -0.2401 -3.9941 4.6328 N 0 0 0 0 0 0 0.1273 -7.0609 5.1088 H 0 0 0 0 0 0 0.0178 -5.2759 4.3592 C 0 0 0 0 0 0 -0.0696 -6.1795 5.3736 O 0 0 0 0 0 0 0.3696 -5.6964 3.0688 C 0 0 0 0 0 0 0.4316 -4.6945 2.0968 C 0 0 0 0 0 0 0.1750 -3.4147 2.3641 N 0 0 0 0 0 0 0.7547 -4.9731 0.8337 N 0 0 0 0 0 0 -0.2249 2.6410 -1.3980 H 0 0 0 0 0 0 1.3143 2.0951 -0.7378 H 0 0 0 0 0 0 0.5396 1.1940 -2.0322 H 0 0 0 0 0 0 0.2469 0.0110 0.0329 H 0 0 0 0 0 0 -1.6049 -0.2293 -1.5002 H 0 0 0 0 0 0 -2.3101 -0.1648 0.1070 H 0 0 0 0 0 0 -2.3714 1.2435 -0.9436 H 0 0 0 0 0 0 -2.7630 2.8979 0.5080 H 0 0 0 0 0 0 -3.0692 5.3531 0.4863 H 0 0 0 0 0 0 -1.2286 6.8511 1.2341 H 0 0 0 0 0 0 0.9284 5.8796 2.0075 H 0 0 0 0 0 0 1.2513 3.4208 2.0251 H 0 0 0 0 0 0 -0.9496 -1.0965 1.7217 H 0 0 0 0 0 0 0.7551 -0.8337 2.0911 H 0 0 0 0 0 0 0.5795 -6.7281 2.8351 H 0 0 0 0 0 0 0.9932 -5.9011 0.5232 H 0 0 0 0 0 0 0.8120 -4.2276 0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03232480 > -109.785 > 0.000121998 > 1 > ZINC03232480-1227 $$$$ ZINC03232480 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.3495 1.7569 -1.1180 C 0 0 0 0 0 0 -0.3885 0.8890 -0.0771 C 0 0 0 0 0 0 -1.7460 0.4094 -0.6278 C 0 0 0 0 0 0 -0.5293 1.5630 1.2398 N 0 0 0 0 0 0 -0.7257 2.9778 1.2523 C 0 0 0 0 0 0 -1.9499 3.5350 0.8198 C 0 0 0 0 0 0 -2.1293 4.9319 0.8117 C 0 0 0 0 0 0 -1.0882 5.7799 1.2359 C 0 0 0 0 0 0 0.1322 5.2306 1.6731 C 0 0 0 0 0 0 0.3139 3.8342 1.6818 C 0 0 0 0 0 0 -0.4746 0.8905 2.4264 C 0 0 0 0 0 0 -0.5815 1.4635 3.5129 O 0 0 0 0 0 0 -0.2621 -0.6293 2.4244 C 0 0 0 0 0 0 -0.5008 -1.4452 4.0345 S 0 0 0 0 0 0 -0.1471 -3.1385 3.6266 C 0 0 0 0 0 0 -0.2401 -3.9941 4.6328 N 0 0 0 0 0 0 0.1273 -7.0609 5.1088 H 0 0 0 0 0 0 0.0178 -5.2759 4.3592 C 0 0 0 0 0 0 -0.0696 -6.1795 5.3736 O 0 0 0 0 0 0 0.3696 -5.6964 3.0688 C 0 0 0 0 0 0 0.4316 -4.6945 2.0968 C 0 0 0 0 0 0 0.1750 -3.4147 2.3641 N 0 0 0 0 0 0 0.7547 -4.9731 0.8337 N 0 0 0 0 0 0 -0.2249 2.6410 -1.3980 H 0 0 0 0 0 0 1.3143 2.0951 -0.7378 H 0 0 0 0 0 0 0.5396 1.1940 -2.0322 H 0 0 0 0 0 0 0.2469 0.0110 0.0329 H 0 0 0 0 0 0 -1.6049 -0.2293 -1.5002 H 0 0 0 0 0 0 -2.3101 -0.1648 0.1070 H 0 0 0 0 0 0 -2.3714 1.2435 -0.9436 H 0 0 0 0 0 0 -2.7630 2.8979 0.5080 H 0 0 0 0 0 0 -3.0692 5.3531 0.4863 H 0 0 0 0 0 0 -1.2286 6.8511 1.2341 H 0 0 0 0 0 0 0.9284 5.8796 2.0075 H 0 0 0 0 0 0 1.2513 3.4208 2.0251 H 0 0 0 0 0 0 -0.9496 -1.0965 1.7217 H 0 0 0 0 0 0 0.7551 -0.8337 2.0911 H 0 0 0 0 0 0 0.5795 -6.7281 2.8351 H 0 0 0 0 0 0 0.9932 -5.9011 0.5232 H 0 0 0 0 0 0 0.8120 -4.2276 0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 38 1 0 0 0 20 21 2 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03232480 > -109.785 > 0.000121998 > 1 > ZINC03232480-1228 $$$$ ZINC03233731 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 10.0809 -6.3905 2.4611 C 0 0 0 0 0 0 9.1090 -7.3506 1.7692 C 0 0 0 0 0 0 8.0134 -6.6146 1.2545 O 0 0 0 0 0 0 7.0277 -7.2647 0.6042 C 0 0 0 0 0 0 7.0297 -8.4828 0.4229 O 0 0 0 0 0 0 6.0402 -6.3686 0.1692 N 0 0 0 0 0 0 4.9223 -6.8600 -0.6516 C 0 0 0 0 0 0 3.5747 -6.2291 -0.2609 C 0 0 0 0 0 0 3.6724 -4.7283 -0.0950 C 0 0 0 0 0 0 4.8514 -4.1454 0.1846 C 0 0 0 0 0 0 6.1489 -4.9110 0.3842 C 0 0 0 0 0 0 2.4744 -4.0553 -0.2698 N 0 0 0 0 0 0 2.3536 -2.6722 -0.1811 N 0 0 0 0 0 0 1.1784 -2.0748 -0.4086 C 0 0 0 0 0 0 0.1554 -2.7089 -0.6689 O 0 0 0 0 0 0 1.1584 -0.5816 -0.2478 C 0 0 0 0 0 0 -0.0117 0.0569 0.2195 C 0 0 0 0 0 0 -0.0553 1.4577 0.3647 C 0 0 0 0 0 0 1.0721 2.2337 0.0324 C 0 0 0 0 0 0 2.2367 1.6089 -0.4500 C 0 0 0 0 0 0 2.2802 0.2082 -0.5956 C 0 0 0 0 0 0 1.0447 3.5893 0.1681 O 0 0 0 0 0 0 9.5943 -5.8662 3.2838 H 0 0 0 0 0 0 10.9357 -6.9311 2.8676 H 0 0 0 0 0 0 10.4585 -5.6441 1.7620 H 0 0 0 0 0 0 8.7515 -8.1001 2.4769 H 0 0 0 0 0 0 9.6134 -7.8786 0.9585 H 0 0 0 0 0 0 5.1485 -6.6210 -1.6914 H 0 0 0 0 0 0 4.8268 -7.9464 -0.6064 H 0 0 0 0 0 0 3.2491 -6.6484 0.6922 H 0 0 0 0 0 0 2.8122 -6.4891 -0.9966 H 0 0 0 0 0 0 4.9283 -3.0754 0.2999 H 0 0 0 0 0 0 6.9029 -4.5094 -0.2937 H 0 0 0 0 0 0 6.4808 -4.6979 1.4015 H 0 0 0 0 0 0 1.6136 -4.5473 -0.4912 H 0 0 0 0 0 0 3.1778 -2.1623 0.0924 H 0 0 0 0 0 0 -0.8823 -0.5342 0.4689 H 0 0 0 0 0 0 -0.9597 1.9227 0.7284 H 0 0 0 0 0 0 3.0957 2.2082 -0.7158 H 0 0 0 0 0 0 3.1777 -0.2463 -0.9887 H 0 0 0 0 0 0 0.2162 3.9234 0.4748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03233731 > 1.14043 > 6.91839e-05 > 1 > ZINC03233731-1229 $$$$ ZINC03233795 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 3.6911 -8.1139 0.8139 C 0 0 0 0 0 0 4.4286 -9.3159 0.8401 C 0 0 0 0 0 0 4.7157 -9.9780 -0.3647 C 0 0 0 0 0 0 4.2730 -9.4414 -1.5810 C 0 0 0 0 0 0 3.5383 -8.2442 -1.6201 C 0 0 0 0 0 0 3.2323 -7.5631 -0.4075 C 0 0 0 0 0 0 2.4607 -6.3054 -0.3371 C 0 0 0 0 0 0 1.8859 -5.7627 -1.3605 N 0 0 0 0 0 0 1.1986 -4.5721 -1.2339 N 0 0 0 0 0 0 -0.1145 -4.5775 -1.7677 C 0 0 0 0 0 0 -0.9289 -3.5611 -1.8024 N 0 0 0 0 0 0 -0.3876 -2.4092 -1.2799 C 0 0 0 0 0 0 0.8729 -2.2277 -0.7741 C 0 0 0 0 0 0 1.7741 -3.4153 -0.7728 C 0 0 0 0 0 0 2.9387 -3.3481 -0.3690 O 0 0 0 0 0 0 1.1257 -0.8953 -0.3135 C 0 0 0 0 0 0 0.0277 -0.0871 -0.4765 C 0 0 0 0 0 0 -1.3163 -0.9380 -1.1918 S 0 0 0 0 0 0 -0.0518 1.3537 -0.0945 C 0 0 0 0 0 0 1.0839 1.7477 0.8664 C 0 0 0 0 0 0 2.4346 1.1559 0.4169 C 0 0 0 0 0 0 2.4002 -0.3839 0.3079 C 0 0 0 0 0 0 3.1605 -7.7953 -2.8587 O 0 0 0 0 0 0 4.5539 -10.0775 -2.7514 O 0 0 0 0 0 0 5.4208 -11.1385 -0.3993 O 0 0 0 0 0 0 3.4796 -7.6176 1.7503 H 0 0 0 0 0 0 4.7730 -9.7286 1.7775 H 0 0 0 0 0 0 2.3789 -5.8254 0.6401 H 0 0 0 0 0 0 -0.4174 -5.5481 -2.1656 H 0 0 0 0 0 0 0.0100 1.9599 -0.9989 H 0 0 0 0 0 0 -1.0195 1.5724 0.3584 H 0 0 0 0 0 0 1.1438 2.8329 0.9549 H 0 0 0 0 0 0 0.8545 1.3689 1.8634 H 0 0 0 0 0 0 3.2370 1.4661 1.0867 H 0 0 0 0 0 0 2.6779 1.5701 -0.5625 H 0 0 0 0 0 0 2.5068 -0.8140 1.3043 H 0 0 0 0 0 0 3.2691 -0.7212 -0.2583 H 0 0 0 0 0 0 2.7161 -6.9586 -2.7855 H 0 0 0 0 0 0 4.1676 -9.5323 -3.4288 H 0 0 0 0 0 0 5.4864 -11.3799 -1.3171 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 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 28 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 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 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 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03233795 > 19.7601 > 8.48181e-05 > 1 > ZINC03233795-1230 $$$$ ZINC03234083 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.9101 9.7833 -2.2598 C 0 0 0 0 0 0 -3.6372 10.4700 -3.4554 C 0 0 0 0 0 0 -3.3450 9.7498 -4.6273 C 0 0 0 0 0 0 -3.3182 8.3393 -4.6177 C 0 0 0 0 0 0 -3.5687 7.6372 -3.4031 C 0 0 0 0 0 0 -3.8769 8.3763 -2.2356 C 0 0 0 0 0 0 -3.5090 6.1340 -3.3279 C 0 0 0 0 0 0 -3.9159 5.4220 -4.2487 O 0 0 0 0 0 0 -2.9001 5.6305 -2.2485 N 0 0 0 0 0 0 -2.6635 4.2640 -2.1394 N 0 0 0 0 0 0 -1.5607 3.7450 -1.4813 C 0 0 0 0 0 0 -0.6996 4.4756 -0.7426 C 0 0 0 0 0 0 0.5337 3.9062 -0.0628 C 0 0 0 0 0 0 0.5484 2.3683 -0.0500 C 0 0 0 0 0 0 0.0743 1.7967 -1.3921 C 0 0 0 0 0 0 -1.3595 2.2545 -1.7085 C 0 0 0 0 0 0 -3.0364 7.7031 -5.7689 N 0 0 0 0 0 0 -1.4804 7.5840 -6.4820 S 0 0 0 0 0 0 -1.6054 6.5624 -7.5309 O 0 0 0 0 0 0 -1.0455 8.9579 -6.7727 O 0 0 0 0 0 0 -0.4346 6.9175 -5.2040 C 0 0 0 0 0 0 -0.1854 5.5913 -4.9681 C 0 0 0 0 0 0 0.6605 5.3793 -3.8382 C 0 0 0 0 0 0 1.0402 6.5494 -3.2308 C 0 0 0 0 0 0 0.3595 7.9412 -4.0370 S 0 0 0 0 0 0 -4.1455 10.3374 -1.3619 H 0 0 0 0 0 0 -3.6575 11.5501 -3.4795 H 0 0 0 0 0 0 -3.1405 10.2873 -5.5435 H 0 0 0 0 0 0 -4.0977 7.8678 -1.3081 H 0 0 0 0 0 0 -2.5085 6.2132 -1.5253 H 0 0 0 0 0 0 -3.1855 3.6873 -2.7921 H 0 0 0 0 0 0 -0.8368 5.5394 -0.6237 H 0 0 0 0 0 0 1.4089 4.2826 -0.5932 H 0 0 0 0 0 0 0.5934 4.2875 0.9571 H 0 0 0 0 0 0 -0.1059 2.0045 0.7437 H 0 0 0 0 0 0 1.5493 2.0056 0.1877 H 0 0 0 0 0 0 0.1222 0.7072 -1.3779 H 0 0 0 0 0 0 0.7479 2.1249 -2.1848 H 0 0 0 0 0 0 -1.6202 1.9839 -2.7328 H 0 0 0 0 0 0 -2.0548 1.7238 -1.0565 H 0 0 0 0 0 0 -3.4696 6.7888 -5.8143 H 0 0 0 0 0 0 -0.5875 4.7844 -5.5639 H 0 0 0 0 0 0 0.9509 4.3895 -3.5139 H 0 0 0 0 0 0 1.6778 6.6813 -2.3678 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC03234083 > 4.95007 > 0.000161254 > 1 > ZINC03234083-1231 $$$$ ZINC03235207 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0562 1.7849 -0.1303 C 0 0 0 0 0 0 0.2115 1.1686 -0.1632 C 0 0 0 0 0 0 1.3968 1.9291 -0.0254 C 0 0 0 0 0 0 1.2805 3.3355 0.1480 C 0 0 0 0 0 0 0.0132 3.9409 0.1798 C 0 0 0 0 0 0 -1.1575 3.1774 0.0420 C 0 0 0 0 0 0 -0.0330 5.2877 0.3489 O 0 0 0 0 0 0 2.3627 4.1637 0.2916 O 0 0 0 0 0 0 2.6979 1.2160 -0.0683 C 0 0 0 0 0 0 3.8402 1.7729 0.0221 N 0 0 0 0 0 0 4.9861 0.9776 -0.0150 C 0 0 0 0 0 0 5.1795 -0.1104 0.8719 C 0 0 0 0 0 0 6.3627 -0.8734 0.8127 C 0 0 0 0 0 0 7.3610 -0.5427 -0.1231 C 0 0 0 0 0 0 7.1821 0.5401 -1.0045 C 0 0 0 0 0 0 5.9989 1.3027 -0.9425 C 0 0 0 0 0 0 8.8698 -1.5095 -0.1929 S 0 0 0 0 0 0 8.6056 -2.8307 0.3954 O 0 0 0 0 0 0 9.4495 -1.3766 -1.5372 O 0 0 0 0 0 0 9.9173 -0.6733 0.8950 N 0 0 0 0 0 0 10.5230 0.6080 0.5243 C 0 0 0 0 0 0 10.4949 1.4434 1.8065 C 0 0 0 0 0 0 10.5279 0.3988 2.9192 C 0 0 0 0 0 0 9.7200 -0.7650 2.3426 C 0 0 0 0 0 0 -1.9526 1.1909 -0.2375 H 0 0 0 0 0 0 0.2650 0.0974 -0.2973 H 0 0 0 0 0 0 -2.1242 3.6594 0.0686 H 0 0 0 0 0 0 0.8763 5.5603 0.4141 H 0 0 0 0 0 0 3.1679 3.6538 0.2520 H 0 0 0 0 0 0 2.6296 0.1307 -0.1932 H 0 0 0 0 0 0 4.4288 -0.3639 1.6066 H 0 0 0 0 0 0 6.5145 -1.7088 1.4807 H 0 0 0 0 0 0 7.9534 0.7775 -1.7226 H 0 0 0 0 0 0 5.8679 2.1366 -1.6174 H 0 0 0 0 0 0 11.5442 0.4265 0.1861 H 0 0 0 0 0 0 9.9805 1.0864 -0.2916 H 0 0 0 0 0 0 9.5634 2.0090 1.8578 H 0 0 0 0 0 0 11.3214 2.1524 1.8655 H 0 0 0 0 0 0 10.1241 0.7681 3.8624 H 0 0 0 0 0 0 11.5562 0.0799 3.0962 H 0 0 0 0 0 0 8.6608 -0.6504 2.5739 H 0 0 0 0 0 0 10.0464 -1.7371 2.7153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03235207 > 3.70243 > 7.26046e-05 > 1 > ZINC03235207-1232 $$$$ ZINC03236367 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.1098 -2.2794 -0.0699 C 0 0 0 0 0 0 -8.8724 -0.8810 -0.0031 O 0 0 0 0 0 0 -7.5663 -0.4442 0.0222 C 0 0 0 0 0 0 -7.3596 0.9465 0.0885 C 0 0 0 0 0 0 -6.0577 1.4809 0.1184 C 0 0 0 0 0 0 -4.9315 0.6370 0.0827 C 0 0 0 0 0 0 -5.1337 -0.7633 0.0159 C 0 0 0 0 0 0 -6.4369 -1.2980 -0.0140 C 0 0 0 0 0 0 -3.6952 1.2441 0.1158 O 0 0 0 0 0 0 -2.5389 0.4171 0.0793 C 0 0 0 0 0 0 -1.2987 1.3224 0.1268 C 0 0 0 0 0 0 0.0232 0.5513 0.0911 C 0 0 0 0 0 0 0.0227 -0.6769 0.0408 O 0 0 0 0 0 0 1.1343 1.3084 0.1339 N 0 0 0 0 0 0 2.4997 0.9073 0.1143 C 0 0 0 0 0 0 3.4568 1.8663 0.5525 C 0 0 0 0 0 0 4.8425 1.5789 0.5592 C 0 0 0 0 0 0 5.2292 0.3095 0.1074 C 0 0 0 0 0 0 4.3144 -0.6234 -0.3284 C 0 0 0 0 0 0 2.9349 -0.3676 -0.3478 C 0 0 0 0 0 0 5.0500 -1.7507 -0.7044 N 0 0 0 0 0 0 4.6542 -2.6049 -1.0623 H 0 0 0 0 0 0 6.3583 -1.5251 -0.5078 C 0 0 0 0 0 0 7.2698 -2.3087 -0.7351 O 0 0 0 0 0 0 6.4879 -0.2824 -0.0170 N 0 0 0 0 0 0 7.3614 0.1552 0.2257 H 0 0 0 0 0 0 -10.1843 -2.4615 -0.0823 H 0 0 0 0 0 0 -8.6919 -2.7116 -0.9800 H 0 0 0 0 0 0 -8.6983 -2.7954 0.7986 H 0 0 0 0 0 0 -8.2111 1.6102 0.1167 H 0 0 0 0 0 0 -5.9208 2.5508 0.1693 H 0 0 0 0 0 0 -4.3044 -1.4532 -0.0135 H 0 0 0 0 0 0 -6.5417 -2.3705 -0.0649 H 0 0 0 0 0 0 -2.5317 -0.1784 -0.8356 H 0 0 0 0 0 0 -2.5369 -0.2636 0.9328 H 0 0 0 0 0 0 -1.3287 1.9251 1.0346 H 0 0 0 0 0 0 -1.3245 2.0117 -0.7174 H 0 0 0 0 0 0 0.9730 2.2973 0.2393 H 0 0 0 0 0 0 3.1330 2.8377 0.8968 H 0 0 0 0 0 0 5.5668 2.3057 0.8964 H 0 0 0 0 0 0 2.2541 -1.1228 -0.7103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03236367 > 3.53279 > 0.00011469 > 1 > ZINC03236367-1233 $$$$ ZINC03239152 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.8320 -0.8738 -2.5814 C 0 0 0 0 0 0 0.9722 0.6537 -2.4767 C 0 0 0 0 0 0 -0.3357 1.3178 -2.3526 N 0 0 0 0 0 0 -0.9724 1.6873 -3.5735 C 0 0 0 0 0 0 -0.4548 2.7932 -4.2841 C 0 0 0 0 0 0 -1.0318 3.1937 -5.5022 C 0 0 0 0 0 0 -2.1287 2.4868 -6.0257 C 0 0 0 0 0 0 -2.6517 1.3756 -5.3343 C 0 0 0 0 0 0 -2.0785 0.9643 -4.1009 C 0 0 0 0 0 0 -2.6247 -0.1625 -3.4394 C 0 0 0 0 0 0 -3.7178 -0.8596 -3.9886 C 0 0 0 0 0 0 -4.2800 -0.4417 -5.2081 C 0 0 0 0 0 0 -3.7473 0.6740 -5.8794 C 0 0 0 0 0 0 -0.8938 1.6540 -1.1580 C 0 0 0 0 0 0 -1.9486 2.2864 -1.0783 O 0 0 0 0 0 0 -0.1896 1.2339 0.1404 C 0 0 0 0 0 0 -1.1956 1.4068 1.6516 S 0 0 0 0 0 0 -0.0032 0.8819 2.8277 C 0 0 0 0 0 0 -0.2682 0.9034 4.1388 N 0 0 0 0 0 0 -1.1193 1.2033 4.5800 H 0 0 0 0 0 0 0.8619 0.4390 4.6736 C 0 0 0 0 0 0 1.7976 0.1347 3.7804 N 0 0 0 0 0 0 1.2255 0.4275 2.5544 N 0 0 0 0 0 0 0.9983 0.3047 6.0374 N 0 0 0 0 0 0 0.2456 -1.1542 -3.4574 H 0 0 0 0 0 0 1.8100 -1.3458 -2.6792 H 0 0 0 0 0 0 0.3455 -1.3028 -1.7057 H 0 0 0 0 0 0 1.4725 1.0153 -3.3763 H 0 0 0 0 0 0 1.6481 0.9189 -1.6637 H 0 0 0 0 0 0 0.3849 3.3466 -3.8895 H 0 0 0 0 0 0 -0.6346 4.0454 -6.0347 H 0 0 0 0 0 0 -2.5664 2.8017 -6.9616 H 0 0 0 0 0 0 -2.2195 -0.5056 -2.5003 H 0 0 0 0 0 0 -4.1274 -1.7140 -3.4697 H 0 0 0 0 0 0 -5.1205 -0.9750 -5.6279 H 0 0 0 0 0 0 -4.1845 0.9890 -6.8155 H 0 0 0 0 0 0 0.1182 0.1917 0.0683 H 0 0 0 0 0 0 0.7086 1.8408 0.2546 H 0 0 0 0 0 0 0.2814 0.5419 6.7038 H 0 0 0 0 0 0 1.8699 -0.0490 6.4060 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 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 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03239152 > -3.03761 > 7.74836e-05 > 1 > ZINC03239152-1234 $$$$ ZINC03239959 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -11.7456 -1.3553 1.8392 C 0 0 0 0 0 0 -10.6810 -0.2769 1.9865 C 0 0 0 0 0 0 -10.2983 0.0371 3.1100 O 0 0 0 0 0 0 -10.2220 0.2513 0.8387 N 0 0 0 0 0 0 -9.2440 1.2641 0.6371 C 0 0 0 0 0 0 -8.7057 1.3920 -0.6601 C 0 0 0 0 0 0 -7.7443 2.3796 -0.9469 C 0 0 0 0 0 0 -7.3111 3.2702 0.0634 C 0 0 0 0 0 0 -7.8512 3.1447 1.3597 C 0 0 0 0 0 0 -8.8127 2.1574 1.6461 C 0 0 0 0 0 0 -6.3380 4.2862 -0.1345 N 0 0 0 0 0 0 -5.8047 4.7782 -1.2680 C 0 0 0 0 0 0 -6.0984 4.4002 -2.3997 O 0 0 0 0 0 0 -4.7686 5.8939 -1.1020 C 0 0 0 0 0 0 -4.6388 6.2340 0.2751 O 0 0 0 0 0 0 -3.7812 7.1947 0.6444 C 0 0 0 0 0 0 -3.0719 7.8285 -0.1360 O 0 0 0 0 0 0 -3.7622 7.4272 2.0885 C 0 0 0 0 0 0 -3.0082 8.3284 2.7959 C 0 0 0 0 0 0 -3.2513 8.2776 4.2013 C 0 0 0 0 0 0 -4.1881 7.3376 4.5465 C 0 0 0 0 0 0 -4.7950 6.4908 3.1480 S 0 0 0 0 0 0 -12.6161 -0.9666 1.3109 H 0 0 0 0 0 0 -11.3511 -2.2113 1.2919 H 0 0 0 0 0 0 -12.0719 -1.7018 2.8205 H 0 0 0 0 0 0 -10.5972 -0.1590 -0.0008 H 0 0 0 0 0 0 -9.0172 0.7278 -1.4526 H 0 0 0 0 0 0 -7.3516 2.4268 -1.9510 H 0 0 0 0 0 0 -7.5395 3.8095 2.1520 H 0 0 0 0 0 0 -9.2090 2.1110 2.6492 H 0 0 0 0 0 0 -6.0017 4.7524 0.6957 H 0 0 0 0 0 0 -5.0865 6.7615 -1.6832 H 0 0 0 0 0 0 -3.8136 5.5519 -1.5050 H 0 0 0 0 0 0 -2.2991 9.0128 2.3515 H 0 0 0 0 0 0 -2.7364 8.9241 4.8980 H 0 0 0 0 0 0 -4.5585 7.0901 5.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 M END > ZINC03239959 > -15.6929 > 8.82568e-05 > 1 > ZINC03239959-1235 $$$$ ZINC03242403 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.3420 5.7463 -0.2077 C 0 0 0 0 0 0 2.2557 4.3337 -0.1465 O 0 0 0 0 0 0 1.0452 3.7522 -0.0608 C 0 0 0 0 0 0 -0.0108 4.3867 -0.0303 O 0 0 0 0 0 0 1.1138 2.2626 -0.0060 C 0 0 0 0 0 0 -0.0851 1.5190 0.0820 C 0 0 0 0 0 0 -0.0559 0.1117 0.1341 C 0 0 0 0 0 0 1.1758 -0.5727 0.1017 C 0 0 0 0 0 0 2.3766 0.1598 0.0103 C 0 0 0 0 0 0 2.3469 1.5674 -0.0422 C 0 0 0 0 0 0 1.2091 -2.0878 0.1516 C 0 0 0 0 0 0 1.2199 -2.7507 -1.5364 S 0 0 0 0 0 0 1.2472 -4.5523 -1.2077 C 0 0 0 0 0 0 1.2360 -5.0825 -0.0201 N 0 0 0 0 0 0 1.2474 -6.4776 0.1118 C 0 0 0 0 0 0 1.2385 -7.0473 1.4015 C 0 0 0 0 0 0 1.2476 -8.4470 1.5606 C 0 0 0 0 0 0 1.2655 -9.2870 0.4304 C 0 0 0 0 0 0 1.2744 -8.7261 -0.8614 C 0 0 0 0 0 0 1.2654 -7.3235 -1.0203 C 0 0 0 0 0 0 1.2754 -6.6885 -2.3783 C 0 0 0 0 0 0 1.2825 -7.3745 -3.4057 O 0 0 0 0 0 0 1.2743 -5.3344 -2.3917 N 0 0 0 0 0 0 1.3017 -4.7215 -3.6535 N 0 0 0 0 0 0 1.8173 6.1298 -1.0837 H 0 0 0 0 0 0 1.9087 6.2009 0.6842 H 0 0 0 0 0 0 3.3858 6.0527 -0.2739 H 0 0 0 0 0 0 -1.0380 2.0297 0.1077 H 0 0 0 0 0 0 -0.9842 -0.4382 0.1959 H 0 0 0 0 0 0 3.3261 -0.3552 -0.0243 H 0 0 0 0 0 0 3.2822 2.1039 -0.1128 H 0 0 0 0 0 0 2.0971 -2.4269 0.6864 H 0 0 0 0 0 0 0.3405 -2.4668 0.6915 H 0 0 0 0 0 0 1.2246 -6.4109 2.2747 H 0 0 0 0 0 0 1.2409 -8.8762 2.5519 H 0 0 0 0 0 0 1.2727 -10.3606 0.5533 H 0 0 0 0 0 0 1.2887 -9.3700 -1.7300 H 0 0 0 0 0 0 1.4363 -5.4627 -4.3428 H 0 0 0 0 0 0 0.3971 -4.2909 -3.8307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03242403 > 14.4605 > 8.34249e-05 > 1 > ZINC03242403-1236 $$$$ ZINC03247320 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -10.6496 1.9493 0.7617 C 0 0 0 0 0 0 -9.6998 2.9277 0.2616 N 0 0 0 0 0 0 -8.4767 2.6055 -0.3325 C 0 0 0 0 0 0 -7.5950 3.5710 -0.7690 C 0 0 0 0 0 0 -7.9511 4.9941 -0.5989 C 0 0 0 0 0 0 -7.2441 5.9397 -0.9593 O 0 0 0 0 0 0 -9.2036 5.2587 -0.0129 N 0 0 0 0 0 0 -10.1128 4.2718 0.3923 C 0 0 0 0 0 0 -11.2255 4.5618 0.8396 O 0 0 0 0 0 0 -9.5813 6.6540 0.1304 C 0 0 0 0 0 0 -6.2766 3.1827 -1.3918 C 0 0 0 0 0 0 -6.0658 2.0685 -1.8902 O 0 0 0 0 0 0 -5.1104 4.1843 -1.3941 C 0 0 0 0 0 0 -3.8913 3.5237 -1.7030 O 0 0 0 0 0 0 -2.7346 4.1942 -1.6082 C 0 0 0 0 0 0 -2.6811 5.3664 -1.2345 O 0 0 0 0 0 0 -1.5502 3.3503 -1.9828 C 0 0 0 0 0 0 -1.6604 1.9493 -1.7866 C 0 0 0 0 0 0 -0.5951 1.0814 -2.0775 C 0 0 0 0 0 0 0.6094 1.5987 -2.5743 C 0 0 0 0 0 0 0.7481 2.9825 -2.7911 C 0 0 0 0 0 0 -0.3249 3.8760 -2.5056 C 0 0 0 0 0 0 -0.1193 5.2553 -2.7787 C 0 0 0 0 0 0 1.1040 5.7268 -3.2914 C 0 0 0 0 0 0 2.1536 4.8311 -3.5511 C 0 0 0 0 0 0 1.9727 3.4603 -3.3032 C 0 0 0 0 0 0 -8.2151 1.2441 -0.4548 N 0 0 0 0 0 0 -11.0777 2.3123 1.6985 H 0 0 0 0 0 0 -11.4134 1.8244 -0.0069 H 0 0 0 0 0 0 -10.1425 1.0121 0.9800 H 0 0 0 0 0 0 -9.8303 7.0195 -0.8668 H 0 0 0 0 0 0 -10.4280 6.7653 0.8078 H 0 0 0 0 0 0 -8.7331 7.1955 0.5533 H 0 0 0 0 0 0 -5.0393 4.6589 -0.4142 H 0 0 0 0 0 0 -5.2919 4.9591 -2.1398 H 0 0 0 0 0 0 -2.5692 1.5159 -1.3931 H 0 0 0 0 0 0 -0.7019 0.0187 -1.9150 H 0 0 0 0 0 0 1.4256 0.9258 -2.7938 H 0 0 0 0 0 0 -0.8863 5.9939 -2.6143 H 0 0 0 0 0 0 1.2338 6.7814 -3.4869 H 0 0 0 0 0 0 3.0924 5.1930 -3.9445 H 0 0 0 0 0 0 2.7808 2.7747 -3.5123 H 0 0 0 0 0 0 -7.4279 0.9672 -1.0407 H 0 0 0 0 0 0 -8.9617 0.5672 -0.4050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 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 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03247320 > 38.7621 > 4.68396e-05 > 1 > ZINC03247320-1237 $$$$ ZINC03250347 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.6225 -0.4990 1.5670 C 0 0 0 0 0 0 -1.5862 0.5095 2.5663 O 0 0 0 0 0 0 -0.3695 0.8157 3.1428 C 0 0 0 0 0 0 0.8641 0.2614 2.7246 C 0 0 0 0 0 0 2.0642 0.6349 3.3587 C 0 0 0 0 0 0 2.0624 1.5721 4.4159 C 0 0 0 0 0 0 0.8305 2.1236 4.8331 C 0 0 0 0 0 0 -0.3812 1.7410 4.2093 C 0 0 0 0 0 0 -1.6547 2.2553 4.5668 N 0 0 0 0 0 0 -2.0494 2.8739 5.6905 C 0 0 0 0 0 0 -1.3150 3.1366 6.6384 O 0 0 0 0 0 0 -3.5223 3.2653 5.7502 C 0 0 0 0 0 0 -4.4028 2.1201 6.2971 C 0 0 1 0 0 0 -3.8093 1.5049 6.9767 H 0 0 0 0 0 0 -5.5481 2.6895 7.1475 C 0 0 0 0 0 0 -5.3357 3.0185 8.3093 O 0 0 0 0 0 0 -6.7673 2.8661 6.6183 N 0 0 0 0 0 0 -7.1959 2.5790 5.2972 C 0 0 0 0 0 0 -8.4199 3.1270 4.8588 C 0 0 0 0 0 0 -8.8961 2.8551 3.5610 C 0 0 0 0 0 0 -8.1561 2.0258 2.6960 C 0 0 0 0 0 0 -6.9389 1.4667 3.1299 C 0 0 0 0 0 0 -6.4601 1.7433 4.4244 C 0 0 0 0 0 0 -4.9511 1.0189 4.9564 S 0 0 0 0 0 0 3.3270 1.9707 5.0675 N 0 3 0 0 0 0 3.2886 2.8317 5.9397 O 0 0 0 0 0 0 4.3621 1.4242 4.6984 O 0 5 0 0 0 0 -1.2446 -1.4500 1.9449 H 0 0 0 0 0 0 -1.0515 -0.2067 0.6848 H 0 0 0 0 0 0 -2.6544 -0.6568 1.2534 H 0 0 0 0 0 0 0.9196 -0.4514 1.9163 H 0 0 0 0 0 0 2.9961 0.2015 3.0244 H 0 0 0 0 0 0 0.8365 2.8466 5.6349 H 0 0 0 0 0 0 -2.3882 2.0072 3.9174 H 0 0 0 0 0 0 -3.5854 4.1439 6.3956 H 0 0 0 0 0 0 -3.8684 3.5930 4.7697 H 0 0 0 0 0 0 -7.4352 3.2922 7.2397 H 0 0 0 0 0 0 -9.0022 3.7617 5.5112 H 0 0 0 0 0 0 -9.8330 3.2804 3.2298 H 0 0 0 0 0 0 -8.5241 1.8137 1.7023 H 0 0 0 0 0 0 -6.3740 0.8229 2.4716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03250347 > 13_S_24_15_12_14 > -3.1904 > 0.000145426 > 1 > 13_S_24_15_12_14 > 13_S_24_15_12_14 > ZINC03250347-1238 $$$$ ZINC03250349 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.4038 -2.6373 3.1040 C 0 0 0 0 0 0 1.1425 -2.4891 1.9001 O 0 0 0 0 0 0 0.5085 -1.9304 0.8081 C 0 0 0 0 0 0 -0.8659 -1.5927 0.7805 C 0 0 0 0 0 0 -1.4395 -1.0359 -0.3782 C 0 0 0 0 0 0 -0.6597 -0.8106 -1.5347 C 0 0 0 0 0 0 0.7121 -1.1470 -1.5055 C 0 0 0 0 0 0 1.2978 -1.6935 -0.3385 C 0 0 0 0 0 0 2.6643 -2.0628 -0.2347 N 0 0 0 0 0 0 3.7154 -1.6945 -0.9834 C 0 0 0 0 0 0 3.6523 -0.9534 -1.9600 O 0 0 0 0 0 0 5.0648 -2.2640 -0.5584 C 0 0 0 0 0 0 5.7551 -1.3821 0.5055 C 0 0 2 0 0 0 5.4385 -0.3455 0.3721 H 0 0 0 0 0 0 7.2759 -1.3815 0.2903 C 0 0 0 0 0 0 7.7675 -0.6534 -0.5648 O 0 0 0 0 0 0 8.0653 -2.1984 1.0024 N 0 0 0 0 0 0 7.6840 -3.1271 2.0042 C 0 0 0 0 0 0 8.6225 -4.1027 2.4018 C 0 0 0 0 0 0 8.2961 -5.0352 3.4063 C 0 0 0 0 0 0 7.0324 -4.9927 4.0264 C 0 0 0 0 0 0 6.0942 -4.0154 3.6424 C 0 0 0 0 0 0 6.4180 -3.0876 2.6347 C 0 0 0 0 0 0 5.2437 -1.8616 2.1846 S 0 0 0 0 0 0 -1.2709 -0.2394 -2.7523 N 0 3 0 0 0 0 -0.5736 -0.1163 -3.7534 O 0 0 0 0 0 0 -2.4551 0.0797 -2.7068 O 0 5 0 0 0 0 1.0561 -3.0411 3.8782 H 0 0 0 0 0 0 0.0244 -1.6786 3.4607 H 0 0 0 0 0 0 -0.4276 -3.3322 2.9786 H 0 0 0 0 0 0 -1.5058 -1.7534 1.6345 H 0 0 0 0 0 0 -2.4908 -0.7856 -0.3802 H 0 0 0 0 0 0 1.3007 -0.9817 -2.3953 H 0 0 0 0 0 0 2.8791 -2.5880 0.6016 H 0 0 0 0 0 0 4.9504 -3.2889 -0.2049 H 0 0 0 0 0 0 5.6744 -2.3286 -1.4621 H 0 0 0 0 0 0 9.0400 -2.1608 0.7524 H 0 0 0 0 0 0 9.5981 -4.1466 1.9394 H 0 0 0 0 0 0 9.0182 -5.7823 3.7043 H 0 0 0 0 0 0 6.7841 -5.7052 4.8001 H 0 0 0 0 0 0 5.1276 -3.9749 4.1231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03250349 > 13_R_24_15_12_14 > -3.1904 > 0.000113369 > 1 > 13_R_24_15_12_14 > 13_R_24_15_12_14 > ZINC03250349-1239 $$$$ ZINC03250759 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.3338 7.6288 -0.4527 C 0 0 0 0 0 0 4.3638 6.1231 -0.3077 C 0 0 0 0 0 0 5.5137 5.4625 -0.0931 C 0 0 0 0 0 0 6.1909 4.1702 0.1185 C 0 0 0 0 0 0 6.9718 5.5397 0.0931 C 0 0 0 0 0 0 3.1288 5.5058 -0.4129 N 0 0 0 0 0 0 2.9658 4.1298 -0.3004 N 0 0 0 0 0 0 1.7509 3.5744 -0.3655 C 0 0 0 0 0 0 0.7326 4.2376 -0.5629 O 0 0 0 0 0 0 1.7081 2.0763 -0.2618 C 0 0 0 0 0 0 0.7128 1.3544 -0.9545 C 0 0 0 0 0 0 0.6486 -0.0492 -0.8606 C 0 0 0 0 0 0 1.5786 -0.7548 -0.0671 C 0 0 0 0 0 0 2.5560 -0.0338 0.6501 C 0 0 0 0 0 0 2.6211 1.3705 0.5560 C 0 0 0 0 0 0 1.5496 -2.0948 0.0412 N 0 0 0 0 0 0 0.9463 -3.2732 -1.0608 S 0 0 0 0 0 0 1.5376 -4.5410 -0.6100 O 0 0 0 0 0 0 -0.5084 -3.0761 -1.1318 O 0 0 0 0 0 0 1.6532 -2.8946 -2.6524 C 0 0 0 0 0 0 2.9102 -3.2309 -3.0810 C 0 0 0 0 0 0 3.1837 -2.7792 -4.4076 C 0 0 0 0 0 0 2.1276 -2.1065 -4.9685 C 0 0 0 0 0 0 0.7691 -2.0188 -3.8748 S 0 0 0 0 0 0 4.7258 8.1003 0.4492 H 0 0 0 0 0 0 4.9563 7.9371 -1.2934 H 0 0 0 0 0 0 3.3254 8.0080 -0.6216 H 0 0 0 0 0 0 6.1183 3.6698 1.0820 H 0 0 0 0 0 0 6.3575 3.4997 -0.7222 H 0 0 0 0 0 0 7.6165 5.7233 -0.7640 H 0 0 0 0 0 0 7.3773 5.8933 1.0388 H 0 0 0 0 0 0 2.2733 6.0301 -0.5691 H 0 0 0 0 0 0 3.8113 3.5906 -0.1956 H 0 0 0 0 0 0 -0.0109 1.8814 -1.5612 H 0 0 0 0 0 0 -0.1334 -0.5682 -1.3955 H 0 0 0 0 0 0 3.2664 -0.5501 1.2795 H 0 0 0 0 0 0 3.3707 1.8980 1.1278 H 0 0 0 0 0 0 2.1204 -2.5054 0.7598 H 0 0 0 0 0 0 3.6241 -3.7827 -2.4872 H 0 0 0 0 0 0 4.1302 -2.9638 -4.8960 H 0 0 0 0 0 0 2.0570 -1.6629 -5.9520 H 0 0 0 0 0 0 1 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 6 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 30 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC03250759 > 8.75336 > 6.91485e-05 > 1 > ZINC03250759-1240 $$$$ ZINC03251052 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6085 0.8999 0.0696 C 0 0 0 0 0 0 -0.8251 1.6332 1.3988 C 0 0 0 0 0 0 0.0039 1.0808 2.4586 N 0 0 0 0 0 0 1.2342 1.4871 2.8587 C 0 0 0 0 0 0 1.7766 0.8064 3.8663 N 0 0 0 0 0 0 0.8066 -0.1337 4.1495 C 0 0 0 0 0 0 -0.3160 0.0079 3.2845 C 0 0 0 0 0 0 -1.4335 -0.8421 3.3838 C 0 0 0 0 0 0 -1.4398 -1.8577 4.3626 C 0 0 0 0 0 0 -0.3275 -2.0275 5.2260 C 0 0 0 0 0 0 0.7793 -1.1550 5.1184 C 0 0 0 0 0 0 -0.3176 -3.0923 6.2847 C 0 0 0 0 0 0 0.2416 -2.9085 7.3645 O 0 0 0 0 0 0 -0.8840 -4.2531 5.9272 N 0 0 0 0 0 0 -0.9689 -5.3336 6.7393 N 0 0 0 0 0 0 -1.5046 -6.4010 6.2649 C 0 0 0 0 0 0 -1.6506 -7.6412 7.0544 C 0 0 0 0 0 0 -2.2714 -8.7461 6.4253 C 0 0 0 0 0 0 -2.4497 -9.9656 7.1099 C 0 0 0 0 0 0 -2.0077 -10.0980 8.4388 C 0 0 0 0 0 0 -1.3897 -9.0069 9.0714 C 0 0 0 0 0 0 -1.2062 -7.7864 8.3992 C 0 0 0 0 0 0 -0.5909 -6.7878 9.1087 O 0 0 0 0 0 0 -0.9466 -9.0889 10.3530 O 0 0 0 0 0 0 1.9391 2.6303 2.2057 C 0 0 0 0 0 0 -0.8502 -0.1597 0.1591 H 0 0 0 0 0 0 0.4268 0.9783 -0.2636 H 0 0 0 0 0 0 -1.2411 1.3190 -0.7132 H 0 0 0 0 0 0 -0.6145 2.6972 1.2882 H 0 0 0 0 0 0 -1.8702 1.5601 1.7023 H 0 0 0 0 0 0 -2.2759 -0.7033 2.7240 H 0 0 0 0 0 0 -2.3131 -2.4882 4.4599 H 0 0 0 0 0 0 1.6177 -1.2639 5.7912 H 0 0 0 0 0 0 -1.2524 -4.3453 4.9941 H 0 0 0 0 0 0 -1.8731 -6.4123 5.2376 H 0 0 0 0 0 0 -2.6192 -8.6689 5.4052 H 0 0 0 0 0 0 -2.9254 -10.8013 6.6172 H 0 0 0 0 0 0 -2.1395 -11.0283 8.9723 H 0 0 0 0 0 0 -0.4983 -5.9972 8.5837 H 0 0 0 0 0 0 -0.5736 -8.2331 10.5401 H 0 0 0 0 0 0 1.4122 3.5619 2.4102 H 0 0 0 0 0 0 2.9553 2.7176 2.5912 H 0 0 0 0 0 0 1.9925 2.4776 1.1282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 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 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03251052 > 4.77028 > 7.04668e-05 > 1 > ZINC03251052-1241 $$$$ ZINC03254008 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 5.6922 4.8790 -2.3546 C 0 0 0 0 0 0 4.4936 4.7270 -1.6082 O 0 0 0 0 0 0 3.9385 5.8488 -1.0227 C 0 0 0 0 0 0 4.5019 7.1487 -1.1263 C 0 0 0 0 0 0 3.8933 8.2629 -0.5075 C 0 0 0 0 0 0 4.1584 9.6900 -0.3923 C 0 0 0 0 0 0 5.1418 10.5994 -0.8467 C 0 0 0 0 0 0 5.0632 11.9710 -0.5197 C 0 0 0 0 0 0 4.0001 12.4619 0.2681 C 0 0 0 0 0 0 3.0059 11.5810 0.7354 C 0 0 0 0 0 0 3.1002 10.2205 0.4005 C 0 0 0 0 0 0 2.2322 9.2102 0.7598 O 0 0 0 0 0 0 2.6953 8.0267 0.2215 C 0 0 0 0 0 0 2.1146 6.7560 0.3422 C 0 0 0 0 0 0 2.7438 5.6555 -0.2871 C 0 0 0 0 0 0 2.2571 4.3216 -0.2400 N 0 0 0 0 0 0 1.1740 3.7976 0.3566 C 0 0 0 0 0 0 0.3609 4.4421 1.0133 O 0 0 0 0 0 0 0.9612 2.2920 0.1916 C 0 0 0 0 0 0 2.2317 1.4342 -0.8048 S 0 0 0 0 0 0 1.5886 -0.1981 -0.7163 C 0 0 0 0 0 0 2.2078 -1.2162 -1.3228 N 0 0 0 0 0 0 3.0534 -1.1922 -1.8663 H 0 0 0 0 0 0 1.4248 -2.2587 -1.0248 C 0 0 0 0 0 0 0.3697 -1.9412 -0.2767 N 0 0 0 0 0 0 0.4789 -0.5757 -0.0727 N 0 0 0 0 0 0 5.9966 3.9088 -2.7471 H 0 0 0 0 0 0 5.5509 5.5479 -3.2047 H 0 0 0 0 0 0 6.5062 5.2514 -1.7311 H 0 0 0 0 0 0 5.4101 7.3273 -1.6791 H 0 0 0 0 0 0 5.9611 10.2387 -1.4504 H 0 0 0 0 0 0 5.8237 12.6509 -0.8759 H 0 0 0 0 0 0 3.9479 13.5128 0.5135 H 0 0 0 0 0 0 2.1852 11.9388 1.3394 H 0 0 0 0 0 0 1.2045 6.6590 0.9126 H 0 0 0 0 0 0 2.8268 3.6544 -0.7436 H 0 0 0 0 0 0 -0.0171 2.1361 -0.2646 H 0 0 0 0 0 0 0.9230 1.8443 1.1854 H 0 0 0 0 0 0 1.6241 -3.2675 -1.3571 H 0 0 0 0 0 0 1 2 1 0 0 0 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 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 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 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 M END > ZINC03254008 > -24.161 > 0.000166194 > 1 > ZINC03254008-1242 $$$$ ZINC03256326 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.0863 2.4248 3.2966 C 0 0 0 0 0 0 1.6891 1.6329 2.1884 C 0 0 0 0 0 0 2.7743 1.8109 1.3789 C 0 0 0 0 0 0 2.8233 0.6847 0.5060 C 0 0 0 0 0 0 1.7536 -0.1029 0.8529 C 0 0 0 0 0 0 1.0592 0.4700 1.8764 O 0 0 0 0 0 0 1.2085 -1.4059 0.3656 C 0 0 0 0 0 0 3.7811 0.3481 -0.5719 C 0 0 0 0 0 0 3.7160 -0.6783 -1.2480 O 0 0 0 0 0 0 4.7183 1.2943 -0.7182 O 0 0 0 0 0 0 5.7285 1.1285 -1.7102 C 0 0 0 0 0 0 6.6689 2.3373 -1.7148 C 0 0 0 0 0 0 7.6016 2.3646 -2.5145 O 0 0 0 0 0 0 6.3931 3.3145 -0.8322 N 0 0 0 0 0 0 7.0581 4.5470 -0.5950 C 0 0 0 0 0 0 8.3836 4.8173 -1.0111 C 0 0 0 0 0 0 8.9812 6.0602 -0.7230 C 0 0 0 0 0 0 8.2649 7.0542 -0.0185 C 0 0 0 0 0 0 6.9540 6.7725 0.4190 C 0 0 0 0 0 0 6.3552 5.5305 0.1322 C 0 0 0 0 0 0 8.8904 8.3787 0.3073 C 0 0 0 0 0 0 8.5950 9.0088 1.3152 O 0 0 0 0 0 0 9.7285 8.8677 -0.5971 N 0 0 0 0 0 0 1.6611 3.3306 3.4887 H 0 0 0 0 0 0 0.0655 2.7167 3.0500 H 0 0 0 0 0 0 1.0578 1.8401 4.2161 H 0 0 0 0 0 0 3.4540 2.6488 1.4104 H 0 0 0 0 0 0 0.3157 -1.6929 0.9215 H 0 0 0 0 0 0 0.9423 -1.3428 -0.6895 H 0 0 0 0 0 0 1.9462 -2.2000 0.4801 H 0 0 0 0 0 0 6.3130 0.2276 -1.5144 H 0 0 0 0 0 0 5.2817 1.0282 -2.7011 H 0 0 0 0 0 0 5.5559 3.1432 -0.2957 H 0 0 0 0 0 0 8.9690 4.0811 -1.5414 H 0 0 0 0 0 0 10.0004 6.2329 -1.0351 H 0 0 0 0 0 0 6.4054 7.5178 0.9783 H 0 0 0 0 0 0 5.3479 5.3461 0.4760 H 0 0 0 0 0 0 9.8988 8.3577 -1.4470 H 0 0 0 0 0 0 10.1392 9.7694 -0.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 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 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03256326 > -39.4402 > 0.00010047 > 1 > ZINC03256326-1243 $$$$ ZINC03259140 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.6393 -1.0459 0.4448 C 0 0 0 0 0 0 6.4930 0.4817 0.2163 C 0 0 0 0 0 0 7.2441 0.8110 -1.0948 C 0 0 0 0 0 0 7.1849 1.1807 1.4095 C 0 0 0 0 0 0 4.9947 0.8964 0.1207 C 0 0 0 0 0 0 4.6328 2.3696 -0.1225 C 0 0 0 0 0 0 5.4541 3.2863 -0.2229 O 0 0 0 0 0 0 3.3033 2.5689 -0.2099 N 0 0 0 0 0 0 2.3266 1.5975 -0.0449 C 0 0 0 0 0 0 1.0741 2.3318 -0.1649 C 0 0 0 0 0 0 1.3636 3.6436 -0.3819 C 0 0 0 0 0 0 2.7267 3.7887 -0.4403 N 0 0 0 0 0 0 3.2432 4.6176 -0.1703 H 0 0 0 0 0 0 0.4560 4.6769 -0.5187 N 0 0 0 0 0 0 -0.2847 1.7636 -0.0564 C 0 0 0 0 0 0 -1.3123 2.4338 -0.1906 O 0 0 0 0 0 0 -0.3111 0.4400 0.1968 N 0 0 0 0 0 0 -1.3961 -0.4616 0.3663 C 0 0 0 0 0 0 -2.7620 -0.0879 0.3814 C 0 0 0 0 0 0 -3.7602 -1.0631 0.5606 C 0 0 0 0 0 0 -3.4042 -2.4131 0.7275 C 0 0 0 0 0 0 -2.0484 -2.7904 0.7173 C 0 0 0 0 0 0 -1.0345 -1.8171 0.5379 C 0 0 0 0 0 0 0.3152 -2.1065 0.5182 O 0 0 0 0 0 0 0.7219 -3.4546 0.6947 C 0 0 0 0 0 0 2.6303 0.3475 0.1731 N 0 0 0 0 0 0 4.0704 0.0014 0.2450 N 0 0 0 0 0 0 6.1935 -1.6197 -0.3694 H 0 0 0 0 0 0 7.6858 -1.3445 0.5115 H 0 0 0 0 0 0 6.1559 -1.3635 1.3702 H 0 0 0 0 0 0 7.2947 1.8821 -1.2904 H 0 0 0 0 0 0 8.2733 0.4525 -1.0618 H 0 0 0 0 0 0 6.7652 0.3428 -1.9560 H 0 0 0 0 0 0 6.6647 0.9763 2.3464 H 0 0 0 0 0 0 8.2128 0.8365 1.5277 H 0 0 0 0 0 0 7.2317 2.2632 1.2900 H 0 0 0 0 0 0 -0.5369 4.4505 -0.5342 H 0 0 0 0 0 0 0.6952 5.5750 -0.9146 H 0 0 0 0 0 0 0.5917 -0.0186 0.2648 H 0 0 0 0 0 0 -3.0752 0.9371 0.2609 H 0 0 0 0 0 0 -4.8005 -0.7716 0.5703 H 0 0 0 0 0 0 -4.1722 -3.1606 0.8650 H 0 0 0 0 0 0 -1.8120 -3.8346 0.8498 H 0 0 0 0 0 0 0.4063 -3.8428 1.6639 H 0 0 0 0 0 0 0.3331 -4.0955 -0.0976 H 0 0 0 0 0 0 1.8101 -3.5071 0.6571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 27 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 26 2 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 M END > ZINC03259140 > 119.841 > 4.53854e-05 > 1 > ZINC03259140-1244 $$$$ ZINC03260190 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -5.2578 -5.3748 -5.2800 C 0 0 0 0 0 0 -5.4551 -4.4923 -4.0962 C 0 0 0 0 0 0 -6.5563 -3.8971 -3.5471 C 0 0 0 0 0 0 -6.0250 -3.2123 -2.4232 C 0 0 0 0 0 0 -4.7172 -3.3538 -2.3117 N 0 0 0 0 0 0 -4.3432 -4.1783 -3.3784 O 0 0 0 0 0 0 -6.7855 -2.4766 -1.6034 N 0 0 0 0 0 0 -6.4667 -1.9328 -0.0016 S 0 0 0 0 0 0 -6.6007 -3.1154 0.8603 O 0 0 0 0 0 0 -7.3332 -0.7590 0.1755 O 0 0 0 0 0 0 -4.7615 -1.3840 -0.0148 C 0 0 0 0 0 0 -4.4364 -0.1511 -0.6134 C 0 0 0 0 0 0 -3.0945 0.2785 -0.6447 C 0 0 0 0 0 0 -2.0891 -0.5308 -0.0672 C 0 0 0 0 0 0 -2.4162 -1.7690 0.5269 C 0 0 0 0 0 0 -3.7596 -2.1916 0.5593 C 0 0 0 0 0 0 -0.7082 -0.1203 -0.1252 N 0 0 0 0 0 0 0.3702 -0.9796 -0.6761 C 0 0 0 0 0 0 1.5939 -0.1260 -0.4365 C 0 0 0 0 0 0 2.9345 -0.3924 -0.7708 C 0 0 0 0 0 0 3.9052 0.5814 -0.4382 C 0 0 0 0 0 0 3.5299 1.7851 0.2104 C 0 0 0 0 0 0 2.1775 2.0383 0.5399 C 0 0 0 0 0 0 1.2302 1.0541 0.2012 C 0 0 0 0 0 0 -0.2032 1.0177 0.3995 C 0 0 0 0 0 0 -0.4701 2.7732 1.4043 H 0 0 0 0 0 0 -4.5893 -4.9073 -6.0028 H 0 0 0 0 0 0 -4.8196 -6.3272 -4.9813 H 0 0 0 0 0 0 -6.2052 -5.5805 -5.7782 H 0 0 0 0 0 0 -7.5755 -3.9592 -3.8966 H 0 0 0 0 0 0 -7.7655 -2.4623 -1.8239 H 0 0 0 0 0 0 -5.2226 0.4448 -1.0556 H 0 0 0 0 0 0 -2.8522 1.2120 -1.1328 H 0 0 0 0 0 0 -1.6579 -2.4031 0.9632 H 0 0 0 0 0 0 -4.0301 -3.1392 1.0040 H 0 0 0 0 0 0 0.4460 -1.9288 -0.1437 H 0 0 0 0 0 0 0.2218 -1.1700 -1.7403 H 0 0 0 0 0 0 3.2212 -1.3098 -1.2673 H 0 0 0 0 0 0 4.9447 0.4073 -0.6818 H 0 0 0 0 0 0 4.2896 2.5162 0.4540 H 0 0 0 0 0 0 1.8940 2.9571 1.0331 H 0 0 0 0 0 0 -0.9207 1.9533 1.0278 N 0 3 0 0 0 0 -1.9099 1.8177 1.1735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 35 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 2 0 0 0 26 42 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03260190 > -6.86879 > 7.81021e-05 > 1 > ZINC03260190-1245 $$$$ ZINC03261619 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 12.3717 -7.6547 5.8704 C 0 0 0 0 0 0 12.0668 -6.1691 6.0045 C 0 0 0 0 0 0 12.8253 -5.4587 6.6581 O 0 0 0 0 0 0 10.9485 -5.7443 5.3915 N 0 0 0 0 0 0 10.4005 -4.4330 5.3245 C 0 0 0 0 0 0 11.1506 -3.2566 5.5608 C 0 0 0 0 0 0 10.5390 -1.9940 5.4534 C 0 0 0 0 0 0 9.1806 -1.8927 5.1010 C 0 0 0 0 0 0 8.4191 -3.0540 4.8450 C 0 0 0 0 0 0 9.0408 -4.3173 4.9625 C 0 0 0 0 0 0 6.9938 -2.9477 4.4825 C 0 0 0 0 0 0 6.0703 -3.7931 4.9785 C 0 0 0 0 0 0 6.7107 -1.9514 3.5618 N 0 0 0 0 0 0 5.4395 -1.7295 3.0428 N 0 0 0 0 0 0 5.2680 -0.9452 1.9727 C 0 0 0 0 0 0 6.2051 -0.3676 1.4216 O 0 0 0 0 0 0 3.8493 -0.7447 1.5269 C 0 0 0 0 0 0 2.8946 -1.7971 1.6241 C 0 0 0 0 0 0 1.5617 -1.6101 1.1898 C 0 0 0 0 0 0 1.2172 -0.3602 0.6533 C 0 0 0 0 0 0 2.1400 0.6584 0.5421 C 0 0 0 0 0 0 3.4688 0.4991 0.9644 C 0 0 0 0 0 0 1.5503 1.7471 -0.0127 O 0 0 0 0 0 0 0.2162 1.3801 -0.2541 C 0 0 0 0 0 0 0.0190 0.0559 0.1719 O 0 0 0 0 0 0 12.4684 -7.9341 4.8214 H 0 0 0 0 0 0 13.3093 -7.8953 6.3726 H 0 0 0 0 0 0 11.5810 -8.2510 6.3255 H 0 0 0 0 0 0 10.4002 -6.4654 4.9527 H 0 0 0 0 0 0 12.1980 -3.2964 5.8208 H 0 0 0 0 0 0 11.1161 -1.1010 5.6446 H 0 0 0 0 0 0 8.7235 -0.9155 5.0386 H 0 0 0 0 0 0 8.4616 -5.2066 4.7641 H 0 0 0 0 0 0 6.3459 -4.5612 5.6868 H 0 0 0 0 0 0 5.0288 -3.7438 4.7027 H 0 0 0 0 0 0 7.4599 -1.4441 3.0989 H 0 0 0 0 0 0 4.6709 -2.1456 3.5434 H 0 0 0 0 0 0 3.1793 -2.7613 2.0194 H 0 0 0 0 0 0 0.8299 -2.4015 1.2584 H 0 0 0 0 0 0 4.1798 1.3067 0.8619 H 0 0 0 0 0 0 0.0040 1.4567 -1.3212 H 0 0 0 0 0 0 -0.4513 2.0453 0.2949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 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 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03261619 > 5.11882 > 7.06967e-05 > 1 > ZINC03261619-1246 $$$$ ZINC03262087 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.2343 14.5667 -0.0754 C 0 0 0 0 0 0 2.1679 13.2516 -0.7965 C 0 0 0 0 0 0 2.6280 13.0857 -2.1401 C 0 0 0 0 0 0 2.4804 11.8105 -2.6161 C 0 0 0 0 0 0 1.7675 10.7647 -1.4243 S 0 0 0 0 0 0 1.6705 12.0785 -0.2670 C 0 0 0 0 0 0 1.1044 11.8073 1.0633 C 0 0 0 0 0 0 0.9991 12.6682 1.9365 O 0 0 0 0 0 0 0.7190 10.5329 1.2231 O 0 0 0 0 0 0 0.1508 10.1148 2.4607 C 0 0 0 0 0 0 -0.2105 8.6282 2.3916 C 0 0 0 0 0 0 -0.8088 8.1146 3.3336 O 0 0 0 0 0 0 0.1516 7.9778 1.2705 N 0 0 0 0 0 0 -0.0336 6.6198 0.8980 C 0 0 0 0 0 0 0.1323 6.2970 -0.4645 C 0 0 0 0 0 0 -0.0195 4.9703 -0.9101 C 0 0 0 0 0 0 -0.3223 3.9375 0.0012 C 0 0 0 0 0 0 -0.4892 4.2593 1.3688 C 0 0 0 0 0 0 -0.3405 5.5867 1.8142 C 0 0 0 0 0 0 -0.4799 2.6260 -0.5248 N 0 0 0 0 0 0 -0.4106 1.4437 0.1110 C 0 0 0 0 0 0 -0.1596 1.3003 1.3039 O 0 0 0 0 0 0 -0.6431 0.2118 -0.7530 C 0 0 0 0 0 0 2.8451 14.4930 0.8248 H 0 0 0 0 0 0 2.6667 15.3488 -0.6995 H 0 0 0 0 0 0 1.2417 14.9020 0.2265 H 0 0 0 0 0 0 3.0493 13.9036 -2.7078 H 0 0 0 0 0 0 2.7462 11.4233 -3.5896 H 0 0 0 0 0 0 -0.7511 10.6885 2.6822 H 0 0 0 0 0 0 0.8561 10.2691 3.2793 H 0 0 0 0 0 0 0.5817 8.5806 0.5843 H 0 0 0 0 0 0 0.3720 7.0666 -1.1838 H 0 0 0 0 0 0 0.1082 4.7544 -1.9605 H 0 0 0 0 0 0 -0.7379 3.5038 2.0992 H 0 0 0 0 0 0 -0.4627 5.7826 2.8688 H 0 0 0 0 0 0 -0.6204 2.5703 -1.5200 H 0 0 0 0 0 0 -1.6237 0.2540 -1.2268 H 0 0 0 0 0 0 0.1219 0.1353 -1.5254 H 0 0 0 0 0 0 -0.6004 -0.6912 -0.1431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03262087 > -12.0071 > 6.52837e-05 > 1 > ZINC03262087-1247 $$$$ ZINC03262185 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.8505 11.2565 -2.4670 C 0 0 0 0 0 0 3.9243 11.8223 -1.4444 C 0 0 0 0 0 0 3.8626 13.1146 -0.9872 C 0 0 0 0 0 0 2.8517 13.3131 -0.0004 C 0 0 0 0 0 0 2.1522 12.1695 0.2855 C 0 0 0 0 0 0 2.7300 10.8176 -0.6629 S 0 0 0 0 0 0 1.0551 11.9892 1.2345 C 0 0 0 0 0 0 0.6187 12.9120 1.9210 O 0 0 0 0 0 0 0.5896 10.7337 1.2720 O 0 0 0 0 0 0 -0.4816 10.4034 2.1512 C 0 0 0 0 0 0 -0.8354 8.9203 2.0069 C 0 0 0 0 0 0 -1.8095 8.4775 2.6103 O 0 0 0 0 0 0 -0.0413 8.1930 1.1997 N 0 0 0 0 0 0 -0.0979 6.8160 0.8564 C 0 0 0 0 0 0 0.6411 6.4020 -0.2709 C 0 0 0 0 0 0 0.6482 5.0509 -0.6662 C 0 0 0 0 0 0 -0.0688 4.0844 0.0689 C 0 0 0 0 0 0 -0.8110 4.4976 1.2003 C 0 0 0 0 0 0 -0.8208 5.8494 1.5941 C 0 0 0 0 0 0 -0.0307 2.7432 -0.4016 N 0 0 0 0 0 0 -0.2978 1.6046 0.2610 C 0 0 0 0 0 0 -0.6063 1.5370 1.4472 O 0 0 0 0 0 0 -0.1739 0.3215 -0.5491 C 0 0 0 0 0 0 5.4417 10.4433 -2.0454 H 0 0 0 0 0 0 4.2934 10.8634 -3.3177 H 0 0 0 0 0 0 5.5399 12.0150 -2.8386 H 0 0 0 0 0 0 4.5012 13.9196 -1.3220 H 0 0 0 0 0 0 2.6703 14.2724 0.4634 H 0 0 0 0 0 0 -1.3650 11.0021 1.9216 H 0 0 0 0 0 0 -0.2030 10.6006 3.1879 H 0 0 0 0 0 0 0.6725 8.7431 0.7449 H 0 0 0 0 0 0 1.2059 7.1192 -0.8486 H 0 0 0 0 0 0 1.2190 4.7646 -1.5372 H 0 0 0 0 0 0 -1.3881 3.7952 1.7831 H 0 0 0 0 0 0 -1.3894 6.1158 2.4723 H 0 0 0 0 0 0 0.2816 2.6238 -1.3510 H 0 0 0 0 0 0 0.8501 0.1844 -0.8961 H 0 0 0 0 0 0 -0.4421 -0.5399 0.0637 H 0 0 0 0 0 0 -0.8412 0.3447 -1.4105 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03262185 > -19.2953 > 0.000150158 > 1 > ZINC03262185-1248 $$$$ ZINC03263124 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.4713 1.9715 -1.5524 C 0 0 0 0 0 0 -1.9912 2.9904 -0.5279 C 0 0 0 0 0 0 -2.3425 2.8751 0.6426 O 0 0 0 0 0 0 -1.2134 3.9778 -1.0039 N 0 0 0 0 0 0 -0.6076 5.0556 -0.3021 C 0 0 0 0 0 0 -0.3337 5.0293 1.0856 C 0 0 0 0 0 0 0.2939 6.1237 1.7108 C 0 0 0 0 0 0 0.6697 7.2600 0.9572 C 0 0 0 0 0 0 0.3940 7.2850 -0.4251 C 0 0 0 0 0 0 -0.2294 6.1891 -1.0512 C 0 0 0 0 0 0 1.2849 8.4089 1.5203 N 0 0 0 0 0 0 1.9650 8.5442 2.6742 C 0 0 0 0 0 0 2.1832 7.6303 3.4662 O 0 0 0 0 0 0 2.4935 9.9472 2.9867 C 0 0 0 0 0 0 2.5030 10.7233 1.7935 O 0 0 0 0 0 0 2.5611 12.0588 1.8569 C 0 0 0 0 0 0 2.6744 12.7223 2.8854 O 0 0 0 0 0 0 2.4632 12.7184 0.4820 C 0 0 0 0 0 0 1.3388 12.1533 -0.3313 C 0 0 0 0 0 0 -0.0012 12.4292 -0.2239 C 0 0 0 0 0 0 -0.7988 11.6926 -1.1473 C 0 0 0 0 0 0 -0.0550 10.8692 -1.9506 C 0 0 0 0 0 0 1.6443 10.9816 -1.5882 S 0 0 0 0 0 0 -3.0959 2.4506 -2.3061 H 0 0 0 0 0 0 -1.6247 1.4927 -2.0442 H 0 0 0 0 0 0 -3.0628 1.1955 -1.0653 H 0 0 0 0 0 0 -1.0789 3.9765 -2.0014 H 0 0 0 0 0 0 -0.5910 4.1750 1.6941 H 0 0 0 0 0 0 0.4714 6.0680 2.7744 H 0 0 0 0 0 0 0.6667 8.1442 -1.0195 H 0 0 0 0 0 0 -0.4210 6.2333 -2.1129 H 0 0 0 0 0 0 1.2731 9.2494 0.9590 H 0 0 0 0 0 0 1.8495 10.3882 3.7502 H 0 0 0 0 0 0 3.5021 9.8802 3.3972 H 0 0 0 0 0 0 2.3259 13.7915 0.6154 H 0 0 0 0 0 0 3.4116 12.5828 -0.0374 H 0 0 0 0 0 0 -0.4344 13.1245 0.4817 H 0 0 0 0 0 0 -1.8741 11.7962 -1.1906 H 0 0 0 0 0 0 -0.3994 10.2145 -2.7389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 37 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 M END > ZINC03263124 > -17.9921 > 9.37391e-05 > 1 > ZINC03263124-1249 $$$$ ZINC03264694 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.9777 4.8587 0.8078 C 0 0 0 0 0 0 4.8109 4.1360 0.4920 C 0 0 0 0 0 0 4.8554 3.0725 -0.4338 C 0 0 0 0 0 0 6.0952 2.7257 -1.0219 C 0 0 0 0 0 0 7.2614 3.4495 -0.7045 C 0 0 0 0 0 0 7.2088 4.5328 0.2018 C 0 0 0 0 0 0 8.4435 5.3066 0.5599 C 0 0 0 0 0 0 8.5936 5.8222 1.6608 O 0 0 0 0 0 0 9.3346 5.4669 -0.4096 N 0 0 0 0 0 0 3.6407 2.3820 -0.6897 N 0 0 0 0 0 0 3.3097 1.5561 -1.6988 C 0 0 0 0 0 0 4.0577 1.2558 -2.6267 O 0 0 0 0 0 0 1.8923 0.9758 -1.6658 C 0 0 0 0 0 0 1.1396 1.5744 -0.6126 O 0 0 0 0 0 0 -0.1140 1.1616 -0.3879 C 0 0 0 0 0 0 -0.6998 0.2944 -1.0346 O 0 0 0 0 0 0 -0.7736 1.9123 0.7806 C 0 0 2 0 0 0 -0.8264 2.9656 0.5042 H 0 0 0 0 0 0 -0.0004 1.7339 2.1293 C 0 0 0 0 0 0 -1.0825 1.1812 3.0867 C 0 0 2 0 0 0 -0.7260 0.7130 4.0050 H 0 0 0 0 0 0 -1.8397 0.2591 2.1260 C 0 0 0 0 0 0 -2.1913 1.3973 1.1562 C 0 0 1 0 0 0 -2.8484 1.1182 0.3309 H 0 0 0 0 0 0 -2.7867 2.3896 2.1339 C 0 0 0 0 0 0 -2.1220 2.2635 3.2840 C 0 0 0 0 0 0 5.9309 5.6710 1.5200 H 0 0 0 0 0 0 3.8817 4.4121 0.9687 H 0 0 0 0 0 0 6.1805 1.8981 -1.7102 H 0 0 0 0 0 0 8.1974 3.1516 -1.1529 H 0 0 0 0 0 0 9.1511 5.0890 -1.3233 H 0 0 0 0 0 0 10.1584 6.0086 -0.2074 H 0 0 0 0 0 0 2.8768 2.5612 -0.0549 H 0 0 0 0 0 0 1.9609 -0.1045 -1.5252 H 0 0 0 0 0 0 1.4114 1.1573 -2.6288 H 0 0 0 0 0 0 0.8241 1.0239 2.0420 H 0 0 0 0 0 0 0.4151 2.6766 2.4869 H 0 0 0 0 0 0 -2.7208 -0.1997 2.5802 H 0 0 0 0 0 0 -1.2249 -0.5305 1.6892 H 0 0 0 0 0 0 -3.5817 3.0834 1.9007 H 0 0 0 0 0 0 -2.2577 2.8308 4.1937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03264694 > 17_R_15_23_19_18 > 20_S_26_19_22_21 > 23_S_17_25_22_24 > 23.7079 > 9.98609e-05 > 1 > 17_R_15_23_19_18 > 20_S_26_19_22_21 > 23_S_17_25_22_24 > 17_R_15_23_19_18 > 20_S_26_19_22_21 > 23_S_17_25_22_24 > ZINC03264694-1250 $$$$ ZINC03277114 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.5238 2.8521 5.9759 C 0 0 0 0 0 0 1.2076 1.8383 4.8886 C 0 0 0 0 0 0 0.9933 0.4935 5.2501 C 0 0 0 0 0 0 0.7103 -0.4667 4.2649 C 0 0 0 0 0 0 0.6279 -0.0838 2.9151 C 0 0 0 0 0 0 0.8302 1.2594 2.5259 C 0 0 0 0 0 0 1.1469 2.2240 3.5254 C 0 0 0 0 0 0 1.3453 3.5931 3.2192 N 0 0 0 0 0 0 2.4233 4.1179 2.6163 C 0 0 0 0 0 0 3.3053 3.4453 2.0882 O 0 0 0 0 0 0 2.5044 5.6399 2.5636 C 0 0 0 0 0 0 1.6112 6.4820 3.9110 S 0 0 0 0 0 0 1.8942 8.2033 3.6474 C 0 0 0 0 0 0 1.4760 9.1675 4.5645 C 0 0 0 0 0 0 0.8184 9.0880 5.7793 C 0 0 0 0 0 0 0.7064 10.4078 6.1776 N 0 0 0 0 0 0 0.2748 10.7385 7.0315 H 0 0 0 0 0 0 1.2635 11.2774 5.2637 N 0 0 0 0 0 0 1.7351 10.4899 4.2721 C 0 0 0 0 0 0 2.3669 10.8293 3.1426 N 0 0 0 0 0 0 2.7268 9.8418 2.3295 C 0 0 0 0 0 0 2.5253 8.5382 2.5140 N 0 0 0 0 0 0 0.6841 1.6146 1.0430 C 0 0 0 0 0 0 1.7727 0.9385 0.1952 C 0 0 0 0 0 0 -0.7232 1.2876 0.5165 C 0 0 0 0 0 0 2.4896 3.3216 5.7857 H 0 0 0 0 0 0 0.7599 3.6288 6.0091 H 0 0 0 0 0 0 1.5694 2.3827 6.9587 H 0 0 0 0 0 0 1.0505 0.1881 6.2846 H 0 0 0 0 0 0 0.5521 -1.4983 4.5441 H 0 0 0 0 0 0 0.4020 -0.8339 2.1722 H 0 0 0 0 0 0 0.7542 4.2578 3.6938 H 0 0 0 0 0 0 3.5530 5.9374 2.5971 H 0 0 0 0 0 0 2.1098 5.9757 1.6045 H 0 0 0 0 0 0 0.4352 8.2739 6.3779 H 0 0 0 0 0 0 3.2352 10.1258 1.4204 H 0 0 0 0 0 0 0.8065 2.6869 0.9096 H 0 0 0 0 0 0 1.7039 -0.1484 0.2354 H 0 0 0 0 0 0 2.7659 1.2198 0.5480 H 0 0 0 0 0 0 1.7008 1.2379 -0.8503 H 0 0 0 0 0 0 -0.9377 0.2199 0.5576 H 0 0 0 0 0 0 -1.4856 1.8026 1.1016 H 0 0 0 0 0 0 -0.8355 1.6044 -0.5206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03277114 > -104.613 > 0.00014774 > 1 > ZINC03277114-1251 $$$$ ZINC03277114 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.6414 2.7874 5.9571 C 0 0 0 0 0 0 1.3441 1.7808 4.8577 C 0 0 0 0 0 0 1.2107 0.4196 5.1959 C 0 0 0 0 0 0 0.9455 -0.5337 4.1992 C 0 0 0 0 0 0 0.7996 -0.1279 2.8615 C 0 0 0 0 0 0 0.9201 1.2316 2.4959 C 0 0 0 0 0 0 1.2202 2.1907 3.5059 C 0 0 0 0 0 0 1.3393 3.5743 3.2251 N 0 0 0 0 0 0 2.3656 4.1667 2.5951 C 0 0 0 0 0 0 3.2544 3.5521 2.0105 O 0 0 0 0 0 0 2.3750 5.6922 2.5848 C 0 0 0 0 0 0 1.4229 6.4577 3.9379 S 0 0 0 0 0 0 1.6269 8.1946 3.7245 C 0 0 0 0 0 0 1.1198 9.1264 4.6400 C 0 0 0 0 0 0 0.3886 9.1678 5.8716 C 0 0 0 0 0 0 0.2006 10.4050 6.2727 N 0 0 0 0 0 0 0.7931 12.1919 5.4023 H 0 0 0 0 0 0 0.7950 11.1851 5.3286 N 0 0 0 0 0 0 1.3751 10.4665 4.3041 C 0 0 0 0 0 0 2.0397 10.9220 3.2181 N 0 0 0 0 0 0 2.4542 9.9166 2.4510 C 0 0 0 0 0 0 2.2907 8.6084 2.6322 N 0 0 0 0 0 0 0.7053 1.6090 1.0269 C 0 0 0 0 0 0 1.7953 1.0050 0.1279 C 0 0 0 0 0 0 -0.7018 1.2233 0.5416 C 0 0 0 0 0 0 2.5751 3.3108 5.7486 H 0 0 0 0 0 0 0.8398 3.5224 6.0304 H 0 0 0 0 0 0 1.7416 2.3014 6.9277 H 0 0 0 0 0 0 1.3163 0.0968 6.2214 H 0 0 0 0 0 0 0.8491 -1.5775 4.4605 H 0 0 0 0 0 0 0.5874 -0.8733 2.1098 H 0 0 0 0 0 0 0.7402 4.1993 3.7425 H 0 0 0 0 0 0 3.4082 6.0361 2.6437 H 0 0 0 0 0 0 1.9802 6.0356 1.6286 H 0 0 0 0 0 0 0.0051 8.3457 6.4598 H 0 0 0 0 0 0 2.9949 10.2005 1.5602 H 0 0 0 0 0 0 0.7702 2.6886 0.9131 H 0 0 0 0 0 0 1.7808 -0.0845 0.1461 H 0 0 0 0 0 0 2.7853 1.3276 0.4530 H 0 0 0 0 0 0 1.6724 1.3221 -0.9077 H 0 0 0 0 0 0 -0.8624 0.1457 0.5670 H 0 0 0 0 0 0 -1.4674 1.6882 1.1634 H 0 0 0 0 0 0 -0.8658 1.5548 -0.4840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 35 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03277114 > -111.778 > 0.000102478 > 1 > ZINC03277114-1252 $$$$ ZINC03277957 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4696 11.3718 0.2053 C 0 0 0 0 0 0 0.3264 9.8666 0.1074 C 0 0 0 0 0 0 -0.9501 9.2854 -0.0305 C 0 0 0 0 0 0 -1.0842 7.8862 -0.1188 C 0 0 0 0 0 0 0.0415 7.0375 -0.0709 C 0 0 0 0 0 0 1.3234 7.6465 0.0712 C 0 0 0 0 0 0 1.4684 9.0429 0.1603 C 0 0 0 0 0 0 2.5699 6.4030 0.1087 S 0 0 0 0 0 0 1.2884 5.1903 -0.0666 C 0 0 0 0 0 0 0.0343 5.6461 -0.1478 N 0 0 0 0 0 0 1.4554 3.7918 -0.1299 N 0 0 0 0 0 0 2.5842 3.0690 -0.0571 C 0 0 0 0 0 0 3.7086 3.5468 0.0720 O 0 0 0 0 0 0 2.4272 1.5493 -0.1538 C 0 0 0 0 0 0 1.0498 1.1916 -0.0703 O 0 0 0 0 0 0 0.6963 -0.1015 -0.1540 C 0 0 0 0 0 0 1.5052 -1.0157 -0.3134 O 0 0 0 0 0 0 -0.7763 -0.3099 -0.0400 C 0 0 0 0 0 0 -1.6738 0.7644 0.1777 C 0 0 0 0 0 0 -3.0595 0.5309 0.2795 C 0 0 0 0 0 0 -3.5663 -0.7775 0.1660 C 0 0 0 0 0 0 -2.6838 -1.8527 -0.0498 C 0 0 0 0 0 0 -1.2983 -1.6190 -0.1513 C 0 0 0 0 0 0 -4.8832 -0.9985 0.2632 N 0 0 0 0 0 0 -0.3409 11.8771 -0.3211 H 0 0 0 0 0 0 0.4476 11.6857 1.2493 H 0 0 0 0 0 0 1.4108 11.7046 -0.2336 H 0 0 0 0 0 0 -1.8317 9.9101 -0.0687 H 0 0 0 0 0 0 -2.0621 7.4438 -0.2251 H 0 0 0 0 0 0 2.4554 9.4681 0.2691 H 0 0 0 0 0 0 0.6097 3.2539 -0.2328 H 0 0 0 0 0 0 2.9926 1.0826 0.6550 H 0 0 0 0 0 0 2.8565 1.2127 -1.0992 H 0 0 0 0 0 0 -1.3172 1.7789 0.2720 H 0 0 0 0 0 0 -3.7256 1.3651 0.4451 H 0 0 0 0 0 0 -3.0571 -2.8624 -0.1400 H 0 0 0 0 0 0 -0.6343 -2.4558 -0.3172 H 0 0 0 0 0 0 -5.2640 -1.9334 0.2447 H 0 0 0 0 0 0 -5.5307 -0.2547 0.4788 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 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 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03277957 > -28.2662 > 8.63864e-05 > 1 > ZINC03277957-1253 $$$$ ZINC03299205 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 -2.9300 -0.2519 -0.7351 C 0 0 0 0 0 0 -2.1952 0.6433 -1.7182 C 0 0 0 0 0 0 -2.6514 0.6955 -3.0523 C 0 0 0 0 0 0 -1.9849 1.4788 -4.0142 C 0 0 0 0 0 0 -0.8419 2.2367 -3.6655 C 0 0 0 0 0 0 -0.4046 2.1995 -2.3225 C 0 0 0 0 0 0 -1.0635 1.4183 -1.3527 C 0 0 0 0 0 0 -0.3164 1.3908 0.2931 S 0 0 0 0 0 0 0.5005 2.5988 0.4864 O 0 0 0 0 0 0 -1.2820 0.9602 1.3138 O 0 0 0 0 0 0 0.7998 0.0909 0.1421 N 0 0 0 0 0 0 1.7089 -0.0478 -0.8414 C 0 0 0 0 0 0 2.7740 0.8769 -0.8981 C 0 0 0 0 0 0 3.7469 0.7936 -1.9095 C 0 0 0 0 0 0 3.6690 -0.2255 -2.8735 C 0 0 0 0 0 0 2.6118 -1.1536 -2.8285 C 0 0 0 0 0 0 1.6119 -1.0729 -1.8288 C 0 0 0 0 0 0 0.4890 -2.0798 -1.8333 C 0 0 0 0 0 0 -0.0376 -2.4781 -0.7997 O 0 0 0 0 0 0 0.0360 -2.4561 -3.0238 N 0 0 0 0 0 0 -0.0587 3.0780 -4.6874 C 0 0 0 0 0 0 -0.6615 3.0126 -6.1071 C 0 0 0 0 0 0 -0.0541 4.5544 -4.2450 C 0 0 0 0 0 0 1.3926 2.5623 -4.7668 C 0 0 0 0 0 0 -3.4431 0.3485 0.0169 H 0 0 0 0 0 0 -3.6779 -0.8673 -1.2347 H 0 0 0 0 0 0 -2.2388 -0.9260 -0.2288 H 0 0 0 0 0 0 -3.5177 0.1233 -3.3517 H 0 0 0 0 0 0 -2.3732 1.4746 -5.0211 H 0 0 0 0 0 0 0.4692 2.7566 -2.0190 H 0 0 0 0 0 0 0.3222 -0.7807 0.3418 H 0 0 0 0 0 0 2.8495 1.6593 -0.1553 H 0 0 0 0 0 0 4.5572 1.5078 -1.9359 H 0 0 0 0 0 0 4.4247 -0.2989 -3.6427 H 0 0 0 0 0 0 2.5826 -1.9397 -3.5684 H 0 0 0 0 0 0 0.4246 -2.0508 -3.8587 H 0 0 0 0 0 0 -0.7348 -3.1031 -3.0538 H 0 0 0 0 0 0 -1.6847 3.3901 -6.1277 H 0 0 0 0 0 0 -0.0868 3.6182 -6.8087 H 0 0 0 0 0 0 -0.6669 1.9944 -6.4976 H 0 0 0 0 0 0 0.4317 4.6947 -3.2793 H 0 0 0 0 0 0 0.4749 5.1841 -4.9611 H 0 0 0 0 0 0 -1.0700 4.9415 -4.1565 H 0 0 0 0 0 0 1.4225 1.5109 -5.0546 H 0 0 0 0 0 0 1.9745 3.1204 -5.5009 H 0 0 0 0 0 0 1.9151 2.6510 -3.8140 H 0 0 0 0 0 0 1 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 21 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 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 21 24 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03299205 > -11.929 > 0.000133844 > 1 > ZINC03299205-1254 $$$$ ZINC03303856 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.8755 8.4237 5.5533 C 0 0 0 0 0 0 3.8004 7.6147 4.8226 C 0 0 0 0 0 0 3.9572 7.7876 3.4261 O 0 0 0 0 0 0 3.1152 7.1601 2.5850 C 0 0 0 0 0 0 2.1909 6.4308 2.9480 O 0 0 0 0 0 0 3.4094 7.4360 1.1735 C 0 0 0 0 0 0 2.8035 6.9554 0.0252 C 0 0 0 0 0 0 3.5052 7.5552 -1.0735 C 0 0 0 0 0 0 3.4350 7.5165 -2.4862 C 0 0 0 0 0 0 4.3289 8.2725 -3.2775 C 0 0 0 0 0 0 5.3127 9.0832 -2.6723 C 0 0 0 0 0 0 5.4052 9.1389 -1.2680 C 0 0 0 0 0 0 4.5060 8.3785 -0.5039 C 0 0 0 0 0 0 4.4375 8.2991 0.8667 O 0 0 0 0 0 0 1.6549 5.9924 -0.0707 C 0 0 0 0 0 0 2.2760 4.2992 0.1228 S 0 0 0 0 0 0 0.7266 3.3361 -0.0280 C 0 0 0 0 0 0 -0.4502 3.8418 -0.2843 N 0 0 0 0 0 0 -1.6075 2.9314 -0.3879 N 0 0 0 0 0 0 -1.4527 1.6696 -0.2362 C 0 0 0 0 0 0 -0.1038 1.0459 0.0513 C 0 0 0 0 0 0 0.0420 -0.1750 0.1796 O 0 0 0 0 0 0 0.9104 1.9414 0.1461 N 0 0 0 0 0 0 2.1825 1.4179 0.4308 N 0 0 0 0 0 0 -2.6339 0.7287 -0.3416 C 0 0 0 0 0 0 5.8748 8.0936 5.2687 H 0 0 0 0 0 0 4.7929 9.4854 5.3196 H 0 0 0 0 0 0 4.7799 8.3098 6.6330 H 0 0 0 0 0 0 2.8068 7.9462 5.1279 H 0 0 0 0 0 0 3.8869 6.5572 5.0771 H 0 0 0 0 0 0 2.6884 6.8995 -2.9625 H 0 0 0 0 0 0 4.2598 8.2303 -4.3563 H 0 0 0 0 0 0 5.9935 9.6591 -3.2847 H 0 0 0 0 0 0 6.1481 9.7492 -0.7782 H 0 0 0 0 0 0 1.1560 6.0781 -1.0365 H 0 0 0 0 0 0 0.8975 6.1936 0.6877 H 0 0 0 0 0 0 2.0750 0.4111 0.5615 H 0 0 0 0 0 0 2.7927 1.5729 -0.3686 H 0 0 0 0 0 0 -2.7586 0.1775 0.5905 H 0 0 0 0 0 0 -3.5522 1.2801 -0.5438 H 0 0 0 0 0 0 -2.4735 0.0138 -1.1486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03303856 > 46.8222 > 0.000135315 > 1 > ZINC03303856-1255 $$$$ ZINC03310261 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.7295 -1.0434 -5.8266 C 0 0 0 0 0 0 -2.2829 -0.0934 -4.7358 C 0 0 0 0 0 0 -1.8417 1.2881 -5.1691 C 0 0 0 0 0 0 -1.8545 1.6406 -6.3537 O 0 0 0 0 0 0 -1.4431 2.0866 -4.1476 N 0 0 0 0 0 0 -1.4546 1.6704 -2.7926 C 0 0 0 0 0 0 -1.8509 0.4729 -2.4527 N 0 0 0 0 0 0 -2.2863 -0.4598 -3.5089 N 0 0 0 0 0 0 -0.8865 2.9635 -1.6328 S 0 0 0 0 0 0 -0.9487 2.0764 -0.0401 C 0 0 1 0 0 0 -1.6839 1.2792 -0.1276 H 0 0 0 0 0 0 0.4258 1.4657 0.2259 C 0 0 0 0 0 0 1.5203 2.2690 0.6228 C 0 0 0 0 0 0 2.7824 1.6877 0.8508 C 0 0 0 0 0 0 2.9631 0.3028 0.6745 C 0 0 0 0 0 0 1.8824 -0.5003 0.2638 C 0 0 0 0 0 0 0.6196 0.0795 0.0364 C 0 0 0 0 0 0 -1.4512 2.9813 1.1036 C 0 0 0 0 0 0 -1.4287 4.2072 0.9659 O 0 0 0 0 0 0 -1.9578 2.3338 2.3550 C 0 0 0 0 0 0 -1.9567 0.9293 2.5469 C 0 0 0 0 0 0 -2.4451 0.3685 3.7434 C 0 0 0 0 0 0 -2.9408 1.2003 4.7638 C 0 0 0 0 0 0 -2.9464 2.5958 4.5878 C 0 0 0 0 0 0 -2.4576 3.1572 3.3922 C 0 0 0 0 0 0 -1.0030 3.3742 -4.4966 N 0 0 0 0 0 0 -3.0202 -2.0068 -5.4074 H 0 0 0 0 0 0 -3.5826 -0.6262 -6.3617 H 0 0 0 0 0 0 -1.9196 -1.2051 -6.5380 H 0 0 0 0 0 0 1.3998 3.3362 0.7505 H 0 0 0 0 0 0 3.6140 2.3061 1.1569 H 0 0 0 0 0 0 3.9326 -0.1421 0.8471 H 0 0 0 0 0 0 2.0234 -1.5617 0.1177 H 0 0 0 0 0 0 -0.1983 -0.5472 -0.2923 H 0 0 0 0 0 0 -1.5804 0.2534 1.7946 H 0 0 0 0 0 0 -2.4372 -0.7036 3.8799 H 0 0 0 0 0 0 -3.3143 0.7688 5.6815 H 0 0 0 0 0 0 -3.3248 3.2378 5.3704 H 0 0 0 0 0 0 -2.4691 4.2326 3.2758 H 0 0 0 0 0 0 -1.0112 3.4334 -5.5158 H 0 0 0 0 0 0 -1.6596 4.0616 -4.1333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 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 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03310261 > 10_S_9_18_12_11 > 67.8732 > 0.000106961 > 1 > 10_S_9_18_12_11 > 10_S_9_18_12_11 > ZINC03310261-1256 $$$$ ZINC03310264 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1911 3.0710 5.8690 C 0 0 0 0 0 0 -1.1634 3.2111 4.7663 C 0 0 0 0 0 0 0.2511 3.5473 5.1871 C 0 0 0 0 0 0 0.5671 3.6924 6.3731 O 0 0 0 0 0 0 1.1206 3.6700 4.1532 N 0 0 0 0 0 0 0.7446 3.4739 2.8007 C 0 0 0 0 0 0 -0.4859 3.1824 2.4728 N 0 0 0 0 0 0 -1.4951 3.0496 3.5401 N 0 0 0 0 0 0 2.1338 3.6616 1.6279 S 0 0 0 0 0 0 1.3253 3.2616 0.0428 C 0 0 2 0 0 0 0.2699 3.5097 0.1350 H 0 0 0 0 0 0 1.4730 1.7621 -0.2099 C 0 0 0 0 0 0 0.3611 0.9111 -0.0236 C 0 0 0 0 0 0 0.4818 -0.4752 -0.2379 C 0 0 0 0 0 0 1.7171 -1.0225 -0.6329 C 0 0 0 0 0 0 2.8340 -0.1835 -0.8067 C 0 0 0 0 0 0 2.7149 1.2029 -0.5915 C 0 0 0 0 0 0 1.8622 4.1314 -1.1123 C 0 0 0 0 0 0 2.9588 4.6854 -0.9993 O 0 0 0 0 0 0 1.0253 4.2734 -2.3455 C 0 0 0 0 0 0 -0.1997 3.5831 -2.5250 C 0 0 0 0 0 0 -0.9505 3.7497 -3.7054 C 0 0 0 0 0 0 -0.4893 4.6057 -4.7221 C 0 0 0 0 0 0 0.7261 5.2944 -4.5588 C 0 0 0 0 0 0 1.4776 5.1278 -3.3793 C 0 0 0 0 0 0 2.4435 4.0049 4.4858 N 0 0 0 0 0 0 -2.2673 4.0017 6.4313 H 0 0 0 0 0 0 -3.1721 2.8332 5.4576 H 0 0 0 0 0 0 -1.9000 2.2750 6.5544 H 0 0 0 0 0 0 -0.5908 1.3159 0.2926 H 0 0 0 0 0 0 -0.3734 -1.1201 -0.0946 H 0 0 0 0 0 0 1.8096 -2.0867 -0.7964 H 0 0 0 0 0 0 3.7845 -0.6042 -1.1023 H 0 0 0 0 0 0 3.5844 1.8337 -0.7185 H 0 0 0 0 0 0 -0.5880 2.9108 -1.7756 H 0 0 0 0 0 0 -1.8821 3.2169 -3.8325 H 0 0 0 0 0 0 -1.0657 4.7319 -5.6274 H 0 0 0 0 0 0 1.0845 5.9510 -5.3388 H 0 0 0 0 0 0 2.4104 5.6649 -3.2724 H 0 0 0 0 0 0 2.4769 4.1481 5.4962 H 0 0 0 0 0 0 3.0530 3.2230 4.2557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 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 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03310264 > 10_R_9_18_12_11 > 67.7611 > 8.6061e-05 > 1 > 10_R_9_18_12_11 > 10_R_9_18_12_11 > ZINC03310264-1257 $$$$ ZINC03310584 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.9698 -1.5645 -0.0865 C 0 0 0 0 0 0 2.9557 -0.4620 0.1211 C 0 0 0 0 0 0 1.6222 -0.7428 0.4531 C 0 0 0 0 0 0 0.7758 0.3632 0.6151 C 0 0 0 0 0 0 1.2189 1.6193 0.4570 N 0 0 0 0 0 0 2.5007 1.7585 0.1430 C 0 0 0 0 0 0 3.3923 0.7959 -0.0353 N 0 0 0 0 0 0 3.1219 3.4077 -0.0797 S 0 0 0 0 0 0 1.6699 4.4063 0.3926 C 0 0 0 0 0 0 1.8933 5.9154 0.3516 C 0 0 0 0 0 0 1.0153 6.6570 0.7869 O 0 0 0 0 0 0 3.0625 6.3374 -0.1613 N 0 0 0 0 0 0 3.5636 7.6560 -0.3306 C 0 0 0 0 0 0 2.7500 8.8141 -0.3165 C 0 0 0 0 0 0 3.3208 10.0881 -0.5064 C 0 0 0 0 0 0 4.7124 10.2274 -0.7104 C 0 0 0 0 0 0 5.5170 9.0699 -0.7530 C 0 0 0 0 0 0 4.9479 7.7955 -0.5633 C 0 0 0 0 0 0 5.3343 11.5761 -0.9238 C 0 0 0 0 0 0 6.3267 11.7346 -1.6241 O 0 0 0 0 0 0 4.7930 12.5815 -0.2487 N 0 0 0 0 0 0 -0.6854 0.1971 0.9685 C 0 0 0 0 0 0 3.9607 -1.8898 -1.1265 H 0 0 0 0 0 0 4.9745 -1.2165 0.1554 H 0 0 0 0 0 0 3.7459 -2.4216 0.5482 H 0 0 0 0 0 0 1.2667 -1.7559 0.5750 H 0 0 0 0 0 0 0.8385 4.1649 -0.2700 H 0 0 0 0 0 0 1.3647 4.1322 1.4029 H 0 0 0 0 0 0 3.6870 5.5834 -0.4118 H 0 0 0 0 0 0 1.6817 8.7494 -0.1749 H 0 0 0 0 0 0 2.6743 10.9528 -0.5093 H 0 0 0 0 0 0 6.5793 9.1626 -0.9315 H 0 0 0 0 0 0 5.5892 6.9265 -0.5959 H 0 0 0 0 0 0 4.0213 12.4055 0.3718 H 0 0 0 0 0 0 5.2086 13.4927 -0.3462 H 0 0 0 0 0 0 -1.2786 0.0813 0.0617 H 0 0 0 0 0 0 -0.8343 -0.6814 1.5959 H 0 0 0 0 0 0 -1.0544 1.0678 1.5114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 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 27 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 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 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 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03310584 > -147.045 > 0.000148023 > 1 > ZINC03310584-1258 $$$$ ZINC03310808 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.7000 0.3447 0.6845 C 0 0 0 0 0 0 -1.4034 -0.4033 0.6356 C 0 0 0 0 0 0 -0.1281 0.1175 0.6207 C 0 0 0 0 0 0 1.0802 -1.1447 0.5891 S 0 0 0 0 0 0 -0.2095 -2.3354 0.5853 C 0 0 0 0 0 0 -1.4298 -1.8008 0.6117 N 0 0 0 0 0 0 0.0761 -3.6941 0.5538 N 0 0 0 0 0 0 -0.6695 -4.8091 0.4628 C 0 0 0 0 0 0 -1.9555 -4.8885 1.0443 C 0 0 0 0 0 0 -2.7108 -6.0737 0.9431 C 0 0 0 0 0 0 -2.1755 -7.1823 0.2610 C 0 0 0 0 0 0 -0.8921 -7.1186 -0.3121 C 0 0 0 0 0 0 -0.1395 -5.9314 -0.2102 C 0 0 0 0 0 0 -3.1095 -8.7053 0.1391 S 0 0 0 0 0 0 -4.3128 -8.5928 0.9734 O 0 0 0 0 0 0 -3.1871 -9.1224 -1.2663 O 0 0 0 0 0 0 -2.0999 -9.8244 0.9228 N 0 0 0 0 0 0 0.3101 1.5101 0.6197 C 0 0 0 0 0 0 -0.2997 2.4550 -0.2349 C 0 0 0 0 0 0 0.1170 3.8005 -0.2335 C 0 0 0 0 0 0 1.1506 4.2166 0.6262 C 0 0 0 0 0 0 1.7659 3.2843 1.4822 C 0 0 0 0 0 0 1.3471 1.9395 1.4776 C 0 0 0 0 0 0 -3.0298 0.6224 -0.3162 H 0 0 0 0 0 0 -3.4893 -0.2564 1.1366 H 0 0 0 0 0 0 -2.6094 1.2581 1.2726 H 0 0 0 0 0 0 1.0598 -3.8531 0.4030 H 0 0 0 0 0 0 -2.3729 -4.0441 1.5734 H 0 0 0 0 0 0 -3.6950 -6.1345 1.3838 H 0 0 0 0 0 0 -0.4995 -7.9824 -0.8283 H 0 0 0 0 0 0 0.8416 -5.8929 -0.6603 H 0 0 0 0 0 0 -2.1601 -9.6654 1.9258 H 0 0 0 0 0 0 -2.4281 -10.7588 0.6893 H 0 0 0 0 0 0 -1.0874 2.1479 -0.9070 H 0 0 0 0 0 0 -0.3553 4.5126 -0.8946 H 0 0 0 0 0 0 1.4716 5.2484 0.6283 H 0 0 0 0 0 0 2.5591 3.6000 2.1443 H 0 0 0 0 0 0 1.8243 1.2365 2.1449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 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 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 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 32 1 0 0 0 17 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 END > ZINC03310808 > -29.9303 > 0.000137118 > 1 > ZINC03310808-1259 $$$$ ZINC03311553 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.2814 1.3769 2.9584 C 0 0 0 0 0 0 1.2075 2.8246 2.4928 C 0 0 0 0 0 0 2.1549 3.5742 2.7127 O 0 0 0 0 0 0 0.0698 3.1823 1.8724 N 0 0 0 0 0 0 -0.2987 4.4425 1.3263 C 0 0 0 0 0 0 0.6314 5.4527 0.9849 C 0 0 0 0 0 0 0.1914 6.6717 0.4336 C 0 0 0 0 0 0 -1.1856 6.9054 0.2052 C 0 0 0 0 0 0 -2.1088 5.8872 0.5309 C 0 0 0 0 0 0 -1.6696 4.6680 1.0828 C 0 0 0 0 0 0 -1.6845 8.1876 -0.3704 C 0 0 0 0 0 0 -2.8630 8.3930 -0.6605 O 0 0 0 0 0 0 -0.7132 9.1013 -0.5245 O 0 0 0 0 0 0 -1.0276 10.3780 -1.0741 C 0 0 0 0 0 0 0.2207 11.2642 -1.0793 C 0 0 0 0 0 0 0.2472 12.2532 -1.8072 O 0 0 0 0 0 0 1.2217 10.8851 -0.2635 N 0 0 0 0 0 0 2.4966 11.4708 -0.0367 C 0 0 0 0 0 0 3.4387 10.7012 0.6772 C 0 0 0 0 0 0 4.7218 11.2105 0.9555 C 0 0 0 0 0 0 5.0859 12.5098 0.5267 C 0 0 0 0 0 0 4.1403 13.2786 -0.1781 C 0 0 0 0 0 0 2.8568 12.7723 -0.4582 C 0 0 0 0 0 0 6.3155 13.0873 0.7544 O 0 0 0 0 0 0 7.2919 12.3313 1.4553 C 0 0 0 0 0 0 0.5046 1.1708 3.6946 H 0 0 0 0 0 0 1.1620 0.6956 2.1161 H 0 0 0 0 0 0 2.2484 1.1770 3.4212 H 0 0 0 0 0 0 -0.6386 2.4680 1.8300 H 0 0 0 0 0 0 1.6923 5.3122 1.1291 H 0 0 0 0 0 0 0.9320 7.4164 0.1835 H 0 0 0 0 0 0 -3.1656 6.0402 0.3599 H 0 0 0 0 0 0 -2.4020 3.9113 1.3237 H 0 0 0 0 0 0 -1.3967 10.2715 -2.0959 H 0 0 0 0 0 0 -1.8036 10.8735 -0.4878 H 0 0 0 0 0 0 1.0359 10.0198 0.2198 H 0 0 0 0 0 0 3.1899 9.7068 1.0176 H 0 0 0 0 0 0 5.4092 10.5829 1.5011 H 0 0 0 0 0 0 4.4033 14.2730 -0.5075 H 0 0 0 0 0 0 2.1687 13.4086 -0.9932 H 0 0 0 0 0 0 6.9558 12.0826 2.4628 H 0 0 0 0 0 0 7.5454 11.4146 0.9211 H 0 0 0 0 0 0 8.2039 12.9207 1.5487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03311553 > -10.3103 > 0.000112313 > 1 > ZINC03311553-1260 $$$$ ZINC03312328 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.9028 5.2107 -7.6343 C 0 0 0 0 0 0 -1.0020 5.4567 -6.5801 C 0 0 0 0 0 0 -0.7695 4.4665 -5.6062 C 0 0 0 0 0 0 -1.4390 3.2266 -5.6831 C 0 0 0 0 0 0 -2.3393 2.9826 -6.7412 C 0 0 0 0 0 0 -2.5706 3.9735 -7.7149 C 0 0 0 0 0 0 -1.2013 2.1628 -4.6250 C 0 0 0 0 0 0 -2.3364 2.0934 -3.5824 C 0 0 1 0 0 0 -3.2333 1.6329 -3.9978 H 0 0 0 0 0 0 -1.9142 1.3835 -2.3128 C 0 0 0 0 0 0 -1.5617 0.2044 -2.2814 O 0 0 0 0 0 0 -2.0021 2.2435 -1.2880 N 0 0 0 0 0 0 -2.4393 3.4422 -1.7094 C 0 0 0 0 0 0 -2.6001 4.4480 -1.0240 O 0 0 0 0 0 0 -2.6668 3.3870 -3.0220 N 0 0 0 0 0 0 -1.4913 2.0129 0.0731 C 0 0 0 0 0 0 -0.1514 1.2859 0.1437 C 0 0 0 0 0 0 -0.0439 0.0694 0.8514 C 0 0 0 0 0 0 1.1813 -0.6362 0.9044 C 0 0 0 0 0 0 2.3055 -0.1029 0.2327 C 0 0 0 0 0 0 2.2010 1.1095 -0.4754 C 0 0 0 0 0 0 0.9827 1.8174 -0.5106 C 0 0 0 0 0 0 0.8806 3.0017 -1.2060 O 0 0 0 0 0 0 2.0870 3.5969 -1.5787 C 0 0 0 0 0 0 2.9706 2.6839 -2.1479 O 0 0 0 0 0 0 3.3843 1.6963 -1.2138 C 0 0 0 0 0 0 1.2843 -1.9106 1.6444 N 0 3 0 0 0 0 0.2887 -2.3244 2.2302 O 0 0 0 0 0 0 2.3650 -2.4921 1.6466 O 0 5 0 0 0 0 -2.0794 5.9700 -8.3825 H 0 0 0 0 0 0 -0.4878 6.4051 -6.5198 H 0 0 0 0 0 0 -0.0771 4.6640 -4.8002 H 0 0 0 0 0 0 -2.8556 2.0358 -6.8110 H 0 0 0 0 0 0 -3.2596 3.7841 -8.5254 H 0 0 0 0 0 0 -0.2428 2.3535 -4.1368 H 0 0 0 0 0 0 -1.0931 1.1933 -5.1139 H 0 0 0 0 0 0 -2.9489 4.1792 -3.5785 H 0 0 0 0 0 0 -2.2471 1.4478 0.6190 H 0 0 0 0 0 0 -1.3746 2.9549 0.6120 H 0 0 0 0 0 0 -0.9128 -0.3378 1.3479 H 0 0 0 0 0 0 3.2483 -0.6298 0.2532 H 0 0 0 0 0 0 1.8668 4.3653 -2.3202 H 0 0 0 0 0 0 2.5406 4.0863 -0.7140 H 0 0 0 0 0 0 4.0744 2.1349 -0.4918 H 0 0 0 0 0 0 3.9227 0.9094 -1.7429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 15 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 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03312328 > 8_S_15_10_7_9 > 0.0317351 > 5.68519e-05 > 1 > 8_S_15_10_7_9 > 8_S_15_10_7_9 > ZINC03312328-1261 $$$$ ZINC03315424 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.0811 -1.2804 -2.4329 C 0 0 0 0 0 0 2.1440 -0.5502 -1.5151 C 0 0 0 0 0 0 1.4647 0.6468 -1.9030 C 0 0 0 0 0 0 0.6550 1.1578 -0.9246 C 0 0 0 0 0 0 0.6992 0.1814 0.5132 S 0 0 0 0 0 0 1.8321 -0.9324 -0.2262 C 0 0 0 0 0 0 2.2981 -2.0855 0.5571 C 0 0 0 0 0 0 3.0904 -2.9202 0.1124 O 0 0 0 0 0 0 1.7716 -2.1496 1.7980 O 0 0 0 0 0 0 2.1045 -3.2098 2.6943 C 0 0 0 0 0 0 1.3327 -4.4950 2.3552 C 0 0 0 0 0 0 0.4022 -4.8450 3.0788 O 0 0 0 0 0 0 1.7415 -5.1664 1.2642 N 0 0 0 0 0 0 1.2311 -6.3605 0.6909 C 0 0 0 0 0 0 0.4663 -7.3108 1.4081 C 0 0 0 0 0 0 0.0082 -8.4814 0.7720 C 0 0 0 0 0 0 0.3044 -8.7206 -0.5893 C 0 0 0 0 0 0 1.0921 -7.7860 -1.2932 C 0 0 0 0 0 0 1.5506 -6.6150 -0.6590 C 0 0 0 0 0 0 -0.1674 -9.9669 -1.2787 C 0 0 0 0 0 0 0.4703 -10.4950 -2.1813 O 0 0 0 0 0 0 -1.3552 -10.4255 -0.9067 N 0 0 0 0 0 0 2.7357 -2.2969 -2.6225 H 0 0 0 0 0 0 3.1707 -0.7817 -3.3981 H 0 0 0 0 0 0 4.0821 -1.3448 -2.0056 H 0 0 0 0 0 0 1.5921 1.0892 -2.8810 H 0 0 0 0 0 0 0.0359 2.0431 -0.9574 H 0 0 0 0 0 0 3.1786 -3.4042 2.7053 H 0 0 0 0 0 0 1.8391 -2.8953 3.7040 H 0 0 0 0 0 0 2.4553 -4.6881 0.7265 H 0 0 0 0 0 0 0.2288 -7.1683 2.4519 H 0 0 0 0 0 0 -0.5586 -9.1987 1.3465 H 0 0 0 0 0 0 1.3440 -7.9702 -2.3284 H 0 0 0 0 0 0 2.1475 -5.9127 -1.2234 H 0 0 0 0 0 0 -1.8851 -9.9287 -0.2112 H 0 0 0 0 0 0 -1.7129 -11.2417 -1.3744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03315424 > -30.4284 > 0.000137739 > 1 > ZINC03315424-1262 $$$$ ZINC03315507 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.9263 8.5775 10.8471 C 0 0 0 0 0 0 -3.0433 8.1156 9.3873 C 0 0 1 0 0 0 -3.1097 9.0051 8.7584 H 0 0 0 0 0 0 -1.7881 7.3379 8.9336 C 0 0 0 0 0 0 -1.8489 6.9217 7.4496 C 0 0 0 0 0 0 -3.1932 6.3651 7.0604 C 0 0 0 0 0 0 -3.4909 5.6161 5.8736 C 0 0 0 0 0 0 -4.8235 5.2839 5.7863 C 0 0 0 0 0 0 -5.7311 5.8518 7.1576 S 0 0 0 0 0 0 -4.2988 6.5556 7.8511 C 0 0 0 0 0 0 -4.3247 7.2868 9.1530 C 0 0 0 0 0 0 -2.5044 5.2599 4.8123 C 0 0 0 0 0 0 -1.5848 6.0084 4.4895 O 0 0 0 0 0 0 -2.6926 4.0228 4.3239 N 0 0 0 0 0 0 -1.9845 3.3315 3.3042 C 0 0 0 0 0 0 -2.1636 1.9318 3.2295 C 0 0 0 0 0 0 -1.5062 1.1797 2.2356 C 0 0 0 0 0 0 -0.6690 1.8276 1.3097 C 0 0 0 0 0 0 -0.4900 3.2223 1.3622 C 0 0 0 0 0 0 -1.1491 3.9744 2.3554 C 0 0 0 0 0 0 0.1463 0.8559 0.0457 S 0 0 0 0 0 0 0.7865 -0.3126 0.6621 O 0 0 0 0 0 0 0.8886 1.7590 -0.8429 O 0 0 0 0 0 0 -1.1593 0.2688 -0.8686 N 0 0 0 0 0 0 -2.0492 9.2093 10.9906 H 0 0 0 0 0 0 -3.8001 9.1571 11.1462 H 0 0 0 0 0 0 -2.8401 7.7298 11.5276 H 0 0 0 0 0 0 -1.6983 6.4384 9.5442 H 0 0 0 0 0 0 -0.8838 7.9203 9.1129 H 0 0 0 0 0 0 -1.0565 6.2012 7.2447 H 0 0 0 0 0 0 -1.6310 7.7901 6.8267 H 0 0 0 0 0 0 -5.3398 4.7701 4.9892 H 0 0 0 0 0 0 -5.2018 7.9332 9.2013 H 0 0 0 0 0 0 -4.4398 6.5548 9.9531 H 0 0 0 0 0 0 -3.4108 3.5082 4.8065 H 0 0 0 0 0 0 -2.7994 1.4189 3.9368 H 0 0 0 0 0 0 -1.6318 0.1082 2.1742 H 0 0 0 0 0 0 0.1514 3.7106 0.6428 H 0 0 0 0 0 0 -0.9996 5.0441 2.3650 H 0 0 0 0 0 0 -1.5121 1.0258 -1.4494 H 0 0 0 0 0 0 -0.8167 -0.4942 -1.4483 H 0 0 0 0 0 0 1 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 11 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 30 1 0 0 0 5 31 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03315507 > 2_S_11_4_1_3 > -13.9199 > 0.000169068 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03315507-1263 $$$$ ZINC03315508 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.4124 3.7415 -2.2708 C 0 0 0 0 0 0 -1.4571 3.2460 -1.1755 C 0 0 2 0 0 0 -0.5375 3.8300 -1.2431 H 0 0 0 0 0 0 -1.0658 1.7667 -1.3874 C 0 0 0 0 0 0 -0.0518 1.2625 -0.3402 C 0 0 0 0 0 0 -0.4009 1.6984 1.0586 C 0 0 0 0 0 0 0.1382 1.1616 2.2748 C 0 0 0 0 0 0 -0.3515 1.8016 3.3903 C 0 0 0 0 0 0 -1.4956 3.0469 2.9814 S 0 0 0 0 0 0 -1.3023 2.7084 1.2856 C 0 0 0 0 0 0 -2.0435 3.4685 0.2353 C 0 0 0 0 0 0 1.1493 0.0675 2.3572 C 0 0 0 0 0 0 2.0491 -0.0619 1.5302 O 0 0 0 0 0 0 0.9136 -0.7807 3.3718 N 0 0 0 0 0 0 1.6477 -1.9235 3.7894 C 0 0 0 0 0 0 0.9956 -2.8273 4.6583 C 0 0 0 0 0 0 1.6642 -3.9757 5.1270 C 0 0 0 0 0 0 2.9908 -4.2217 4.7300 C 0 0 0 0 0 0 3.6589 -3.3251 3.8757 C 0 0 0 0 0 0 2.9903 -2.1757 3.4084 C 0 0 0 0 0 0 3.8277 -5.6791 5.3480 S 0 0 0 0 0 0 2.9617 -6.8520 5.1756 O 0 0 0 0 0 0 5.2147 -5.6709 4.8660 O 0 0 0 0 0 0 3.9107 -5.3776 7.0175 N 0 0 0 0 0 0 -3.3490 3.1829 -2.2653 H 0 0 0 0 0 0 -2.6530 4.7962 -2.1336 H 0 0 0 0 0 0 -1.9667 3.6330 -3.2601 H 0 0 0 0 0 0 -0.6646 1.6102 -2.3893 H 0 0 0 0 0 0 -1.9678 1.1568 -1.3207 H 0 0 0 0 0 0 0.0196 0.1761 -0.4017 H 0 0 0 0 0 0 0.9393 1.6414 -0.5926 H 0 0 0 0 0 0 -0.0908 1.6456 4.4265 H 0 0 0 0 0 0 -2.0459 4.5323 0.4754 H 0 0 0 0 0 0 -3.0858 3.1483 0.2543 H 0 0 0 0 0 0 0.0530 -0.5912 3.8586 H 0 0 0 0 0 0 -0.0251 -2.6549 4.9680 H 0 0 0 0 0 0 1.1720 -4.6760 5.7866 H 0 0 0 0 0 0 4.6798 -3.5210 3.5810 H 0 0 0 0 0 0 3.5318 -1.5013 2.7614 H 0 0 0 0 0 0 4.6409 -4.6892 7.1846 H 0 0 0 0 0 0 4.1355 -6.2545 7.4825 H 0 0 0 0 0 0 1 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 11 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 30 1 0 0 0 5 31 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03315508 > 2_R_11_4_1_3 > -13.9199 > 0.00013963 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC03315508-1264 $$$$ ZINC03315679 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.7932 -0.9584 -2.7821 C 0 0 0 0 0 0 0.9891 0.5626 -2.6720 C 0 0 0 0 0 0 -0.2882 1.2685 -2.4796 N 0 0 0 0 0 0 -0.9679 1.6747 -3.6649 C 0 0 0 0 0 0 -0.4482 2.7734 -4.3851 C 0 0 0 0 0 0 -1.0681 3.2093 -5.5695 C 0 0 0 0 0 0 -2.2106 2.5453 -6.0495 C 0 0 0 0 0 0 -2.7368 1.4417 -5.3483 C 0 0 0 0 0 0 -2.1203 0.9948 -4.1488 C 0 0 0 0 0 0 -2.6715 -0.1234 -3.4767 C 0 0 0 0 0 0 -3.8114 -0.7769 -3.9824 C 0 0 0 0 0 0 -4.4161 -0.3238 -5.1685 C 0 0 0 0 0 0 -3.8790 0.7836 -5.8500 C 0 0 0 0 0 0 -0.7787 1.6081 -1.2568 C 0 0 0 0 0 0 -1.8067 2.2735 -1.1204 O 0 0 0 0 0 0 -0.0310 1.1479 0.0017 C 0 0 0 0 0 0 -0.9588 1.3461 1.5529 S 0 0 0 0 0 0 0.2485 0.6863 2.7258 C 0 0 0 0 0 0 -0.2546 0.7438 4.0259 N 0 0 0 0 0 0 -1.1743 1.1223 4.1806 H 0 0 0 0 0 0 0.4197 0.3201 5.1134 C 0 0 0 0 0 0 -0.0790 0.3969 6.2333 O 0 0 0 0 0 0 1.7513 -0.2184 4.8334 C 0 0 0 0 0 0 2.2001 -0.2550 3.5580 C 0 0 0 0 0 0 1.4320 0.2061 2.4898 N 0 0 0 0 0 0 3.4284 -0.7344 3.1593 N 0 0 0 0 0 0 1.7487 -1.4615 -2.9323 H 0 0 0 0 0 0 0.3352 -1.3806 -1.8880 H 0 0 0 0 0 0 0.1561 -1.2103 -3.6311 H 0 0 0 0 0 0 1.4568 0.9160 -3.5923 H 0 0 0 0 0 0 1.7118 0.7984 -1.8909 H 0 0 0 0 0 0 0.4264 3.2947 -4.0239 H 0 0 0 0 0 0 -0.6689 4.0554 -6.1095 H 0 0 0 0 0 0 -2.6813 2.8874 -6.9597 H 0 0 0 0 0 0 -2.2346 -0.4933 -2.5626 H 0 0 0 0 0 0 -4.2245 -1.6251 -3.4562 H 0 0 0 0 0 0 -5.2925 -0.8236 -5.5549 H 0 0 0 0 0 0 -4.3492 1.1258 -6.7603 H 0 0 0 0 0 0 0.2309 0.0948 -0.0888 H 0 0 0 0 0 0 0.8962 1.7144 0.0861 H 0 0 0 0 0 0 2.3549 -0.5786 5.6531 H 0 0 0 0 0 0 4.1106 -1.0942 3.8118 H 0 0 0 0 0 0 3.7069 -0.7216 2.1892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 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 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03315679 > 7.50013 > 5.73876e-05 > 1 > ZINC03315679-1265 $$$$ ZINC03315679 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.7806 -0.9910 -2.7060 C 0 0 0 0 0 0 0.9872 0.5281 -2.5895 C 0 0 0 0 0 0 -0.2881 1.2440 -2.4217 N 0 0 0 0 0 0 -0.9451 1.6470 -3.6210 C 0 0 0 0 0 0 -0.4020 2.7329 -4.3434 C 0 0 0 0 0 0 -0.9969 3.1627 -5.5428 C 0 0 0 0 0 0 -2.1377 2.5052 -6.0358 C 0 0 0 0 0 0 -2.6875 1.4148 -5.3321 C 0 0 0 0 0 0 -2.0967 0.9747 -4.1172 C 0 0 0 0 0 0 -2.6722 -0.1292 -3.4420 C 0 0 0 0 0 0 -3.8105 -0.7759 -3.9600 C 0 0 0 0 0 0 -4.3892 -0.3302 -5.1618 C 0 0 0 0 0 0 -3.8281 0.7634 -5.8463 C 0 0 0 0 0 0 -0.7952 1.5954 -1.2085 C 0 0 0 0 0 0 -1.8120 2.2818 -1.0957 O 0 0 0 0 0 0 -0.0768 1.1277 0.0626 C 0 0 0 0 0 0 -1.0539 1.2703 1.5917 S 0 0 0 0 0 0 0.1039 0.6828 2.8053 C 0 0 0 0 0 0 -0.3342 0.6891 4.0547 N 0 0 0 0 0 0 0.7381 -0.0689 6.8906 H 0 0 0 0 0 0 0.5109 0.2505 4.9915 C 0 0 0 0 0 0 0.0892 0.2457 6.2858 O 0 0 0 0 0 0 1.7998 -0.1969 4.6683 C 0 0 0 0 0 0 2.1380 -0.1541 3.3132 C 0 0 0 0 0 0 1.2989 0.2822 2.3747 N 0 0 0 0 0 0 3.3351 -0.5549 2.8845 N 0 0 0 0 0 0 1.7344 -1.5028 -2.8365 H 0 0 0 0 0 0 0.2995 -1.4092 -1.8220 H 0 0 0 0 0 0 0.1585 -1.2359 -3.5680 H 0 0 0 0 0 0 1.4766 0.8793 -3.4991 H 0 0 0 0 0 0 1.6950 0.7574 -1.7928 H 0 0 0 0 0 0 0.4712 3.2490 -3.9717 H 0 0 0 0 0 0 -0.5801 3.9996 -6.0839 H 0 0 0 0 0 0 -2.5893 2.8427 -6.9572 H 0 0 0 0 0 0 -2.2566 -0.4916 -2.5148 H 0 0 0 0 0 0 -4.2429 -1.6120 -3.4298 H 0 0 0 0 0 0 -5.2649 -0.8242 -5.5570 H 0 0 0 0 0 0 -4.2789 1.1007 -6.7681 H 0 0 0 0 0 0 0.2103 0.0826 -0.0393 H 0 0 0 0 0 0 0.8324 1.7170 0.1793 H 0 0 0 0 0 0 2.4910 -0.5541 5.4150 H 0 0 0 0 0 0 4.0555 -0.8849 3.5064 H 0 0 0 0 0 0 3.5581 -0.4986 1.9031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 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 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03315679 > -111.732 > 8.45655e-05 > 1 > ZINC03315679-1266 $$$$ ZINC03324120 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.4019 4.0878 -0.7025 C 0 0 0 0 0 0 -4.6213 5.5856 -0.5682 C 0 0 0 0 0 0 -5.9036 6.1156 -0.8156 C 0 0 0 0 0 0 -6.1398 7.4976 -0.6985 C 0 0 0 0 0 0 -5.0911 8.3749 -0.3375 C 0 0 0 0 0 0 -3.8078 7.8395 -0.0889 C 0 0 0 0 0 0 -3.5649 6.4487 -0.1889 C 0 0 0 0 0 0 -2.2796 5.8810 0.0254 N 0 0 0 0 0 0 -1.2726 6.3147 0.8068 C 0 0 0 0 0 0 -1.3333 7.3372 1.4856 O 0 0 0 0 0 0 -0.1220 5.4130 0.7635 C 0 0 0 0 0 0 -0.3119 4.0719 0.8284 C 0 0 0 0 0 0 0.7990 3.1294 0.8507 C 0 0 0 0 0 0 0.6570 1.9122 0.8669 O 0 0 0 0 0 0 2.0269 3.6736 0.8423 N 0 0 0 0 0 0 2.7995 3.0280 0.8685 H 0 0 0 0 0 0 2.3146 5.0582 0.7723 C 0 0 0 0 0 0 1.2501 5.9882 0.7210 C 0 0 0 0 0 0 1.5638 7.3659 0.6057 C 0 0 0 0 0 0 2.9046 7.7959 0.5691 C 0 0 0 0 0 0 3.9513 6.8583 0.6380 C 0 0 0 0 0 0 3.6570 5.4864 0.7365 C 0 0 0 0 0 0 -5.3011 9.8466 -0.2179 C 0 0 0 0 0 0 -4.4013 10.6475 0.0401 O 0 0 0 0 0 0 -6.5792 10.2145 -0.4254 O 0 0 0 0 0 0 -6.9268 11.5850 -0.3381 C 0 0 0 0 0 0 -4.0225 3.6720 0.2316 H 0 0 0 0 0 0 -5.3310 3.5697 -0.9416 H 0 0 0 0 0 0 -3.6874 3.8752 -1.4980 H 0 0 0 0 0 0 -6.7185 5.4647 -1.0977 H 0 0 0 0 0 0 -7.1336 7.8736 -0.8953 H 0 0 0 0 0 0 -3.0078 8.5174 0.1735 H 0 0 0 0 0 0 -2.1151 4.9968 -0.4247 H 0 0 0 0 0 0 -1.3045 3.6541 0.9100 H 0 0 0 0 0 0 0.7903 8.1174 0.5471 H 0 0 0 0 0 0 3.1274 8.8504 0.4889 H 0 0 0 0 0 0 4.9786 7.1921 0.6105 H 0 0 0 0 0 0 4.4661 4.7719 0.7795 H 0 0 0 0 0 0 -7.9921 11.7117 -0.5296 H 0 0 0 0 0 0 -6.7095 11.9780 0.6561 H 0 0 0 0 0 0 -6.3752 12.1732 -1.0727 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03324120 > -11.1597 > 5.45063e-05 > 1 > ZINC03324120-1267 $$$$ ZINC03325389 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 1.5643 4.2078 -0.4196 C 0 0 0 0 0 0 0.6838 3.0919 -0.1117 N 0 0 0 0 0 0 1.1055 1.7746 -0.0255 C 0 0 0 0 0 0 0.0287 0.9941 0.2823 C 0 0 0 0 0 0 -1.1007 1.8499 0.3930 C 0 0 0 0 0 0 -0.6897 3.1323 0.1379 C 0 0 0 0 0 0 -1.4755 4.3938 0.1448 C 0 0 0 0 0 0 -0.9553 5.5014 0.2630 O 0 0 0 0 0 0 -2.7895 4.2390 -0.0408 N 0 0 0 0 0 0 -3.7403 5.3409 -0.0984 C 0 0 0 0 0 0 -5.1740 4.8237 -0.2815 C 0 0 0 0 0 0 -6.1830 5.9544 -0.3469 C 0 0 0 0 0 0 -6.7753 6.4431 0.8384 C 0 0 0 0 0 0 -7.7088 7.4976 0.7796 C 0 0 0 0 0 0 -8.0432 8.0626 -0.4661 C 0 0 0 0 0 0 -7.4596 7.5794 -1.6523 C 0 0 0 0 0 0 -6.5262 6.5252 -1.5923 C 0 0 0 0 0 0 -9.2441 9.3875 -0.5590 S 0 0 0 0 0 0 -9.9406 9.4848 0.7304 O 0 0 0 0 0 0 -8.6307 10.5632 -1.1886 O 0 0 0 0 0 0 -10.3865 8.7847 -1.6631 N 0 0 0 0 0 0 1.1713 4.7704 -1.2670 H 0 0 0 0 0 0 1.6400 4.8677 0.4452 H 0 0 0 0 0 0 2.5615 3.8483 -0.6734 H 0 0 0 0 0 0 2.1410 1.5088 -0.1870 H 0 0 0 0 0 0 0.0531 -0.0774 0.4213 H 0 0 0 0 0 0 -2.1083 1.5518 0.6420 H 0 0 0 0 0 0 -3.1212 3.2966 -0.1649 H 0 0 0 0 0 0 -3.6661 5.9293 0.8183 H 0 0 0 0 0 0 -3.4703 6.0051 -0.9217 H 0 0 0 0 0 0 -5.2473 4.2309 -1.1945 H 0 0 0 0 0 0 -5.4423 4.1581 0.5403 H 0 0 0 0 0 0 -6.5155 6.0155 1.7965 H 0 0 0 0 0 0 -8.1667 7.8782 1.6814 H 0 0 0 0 0 0 -7.7321 8.0274 -2.5972 H 0 0 0 0 0 0 -6.0750 6.1614 -2.5046 H 0 0 0 0 0 0 -10.9494 8.0806 -1.1920 H 0 0 0 0 0 0 -10.9677 9.5624 -1.9678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 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 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03325389 > -20.402 > 7.93647e-05 > 1 > ZINC03325389-1268 $$$$ ZINC03327463 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -3.6987 3.4459 -5.5156 C 0 0 0 0 0 0 -2.5906 2.7053 -4.8507 C 0 0 0 0 0 0 -2.3580 2.3013 -3.5669 C 0 0 0 0 0 0 -1.1021 1.6263 -3.5731 C 0 0 0 0 0 0 -0.6673 1.6573 -4.8745 C 0 0 0 0 0 0 -1.5658 2.3203 -5.6560 O 0 0 0 0 0 0 0.5395 1.1384 -5.5857 C 0 0 0 0 0 0 -0.3582 0.9712 -2.4753 C 0 0 0 0 0 0 0.4790 0.0937 -2.6738 O 0 0 0 0 0 0 -0.6225 1.4315 -1.2487 N 0 0 0 0 0 0 0.0224 0.9399 -0.0383 C 0 0 0 0 0 0 -0.5116 1.6646 1.2052 C 0 0 0 0 0 0 0.1467 1.1701 2.4791 C 0 0 0 0 0 0 -0.4126 0.0850 3.1892 C 0 0 0 0 0 0 0.2020 -0.3778 4.3700 C 0 0 0 0 0 0 1.3767 0.2431 4.8344 C 0 0 0 0 0 0 1.9398 1.3273 4.1341 C 0 0 0 0 0 0 1.3241 1.7894 2.9533 C 0 0 0 0 0 0 2.1348 -0.3401 6.3481 S 0 0 0 0 0 0 2.4900 -1.7573 6.2056 O 0 0 0 0 0 0 3.1175 0.6546 6.7974 O 0 0 0 0 0 0 0.8546 -0.2691 7.4634 N 0 0 0 0 0 0 -4.1511 2.8382 -6.2993 H 0 0 0 0 0 0 -4.4772 3.7114 -4.8007 H 0 0 0 0 0 0 -3.3287 4.3642 -5.9716 H 0 0 0 0 0 0 -3.0163 2.4654 -2.7273 H 0 0 0 0 0 0 0.5544 0.0485 -5.5705 H 0 0 0 0 0 0 0.5554 1.4626 -6.6262 H 0 0 0 0 0 0 1.4524 1.4925 -5.1068 H 0 0 0 0 0 0 -1.2961 2.1759 -1.1761 H 0 0 0 0 0 0 -0.1479 -0.1350 0.0494 H 0 0 0 0 0 0 1.1016 1.0816 -0.1231 H 0 0 0 0 0 0 -0.3454 2.7391 1.1158 H 0 0 0 0 0 0 -1.5905 1.5254 1.2883 H 0 0 0 0 0 0 -1.3106 -0.3990 2.8319 H 0 0 0 0 0 0 -0.2129 -1.2077 4.9242 H 0 0 0 0 0 0 2.8410 1.7947 4.5043 H 0 0 0 0 0 0 1.7623 2.6175 2.4143 H 0 0 0 0 0 0 1.1202 -0.8157 8.2795 H 0 0 0 0 0 0 0.7032 0.7039 7.7183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03327463 > -30.4817 > 0.000116463 > 1 > ZINC03327463-1269 $$$$ ZINC03330634 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.6297 -4.5437 -0.2222 C 0 0 0 0 0 0 0.3618 -3.9036 -0.1835 O 0 0 0 0 0 0 0.3274 -2.5226 -0.1442 C 0 0 0 0 0 0 1.4885 -1.7089 -0.0581 C 0 0 0 0 0 0 1.3939 -0.3004 -0.0093 C 0 0 0 0 0 0 2.3157 0.8234 0.0780 C 0 0 0 0 0 0 3.7159 1.0095 0.1504 C 0 0 0 0 0 0 4.2690 2.3065 0.2277 C 0 0 0 0 0 0 3.4341 3.4443 0.2344 C 0 0 0 0 0 0 2.0360 3.2913 0.1636 C 0 0 0 0 0 0 1.5037 1.9941 0.0872 C 0 0 0 0 0 0 0.1721 1.6412 0.0121 O 0 0 0 0 0 0 0.0894 0.2650 -0.0479 C 0 0 0 0 0 0 -1.0754 -0.5112 -0.1331 C 0 0 0 0 0 0 -0.9529 -1.9199 -0.1877 C 0 0 0 0 0 0 -2.0512 -2.8165 -0.2693 N 0 0 0 0 0 0 -3.3634 -2.5867 -0.4408 C 0 0 0 0 0 0 -3.8496 -1.4742 -0.6267 O 0 0 0 0 0 0 -4.1370 -3.8286 -0.3962 C 0 0 0 0 0 0 -5.3463 -3.8769 -0.9864 C 0 0 0 0 0 0 -6.2073 -5.1280 -0.9499 C 0 0 0 0 0 0 -5.5954 -6.3112 -0.1901 C 0 0 0 0 0 0 -6.2006 -7.3728 -0.0963 O 0 0 0 0 0 0 -4.3821 -6.1453 0.3630 N 0 0 0 0 0 0 -3.6437 -4.9414 0.2883 N 0 0 0 0 0 0 2.2077 -4.2334 -1.0938 H 0 0 0 0 0 0 2.2046 -4.3451 0.6833 H 0 0 0 0 0 0 1.4868 -5.6221 -0.2903 H 0 0 0 0 0 0 2.4770 -2.1381 -0.0238 H 0 0 0 0 0 0 4.3679 0.1488 0.1460 H 0 0 0 0 0 0 5.3412 2.4293 0.2820 H 0 0 0 0 0 0 3.8659 4.4329 0.2936 H 0 0 0 0 0 0 1.3819 4.1506 0.1675 H 0 0 0 0 0 0 -2.0296 -0.0082 -0.1530 H 0 0 0 0 0 0 -1.7844 -3.7888 -0.2718 H 0 0 0 0 0 0 -5.7487 -3.0174 -1.5055 H 0 0 0 0 0 0 -7.1648 -4.8819 -0.4913 H 0 0 0 0 0 0 -6.4136 -5.4433 -1.9725 H 0 0 0 0 0 0 -3.9514 -6.9114 0.8611 H 0 0 0 0 0 0 -2.9947 -4.7603 1.0435 H 0 0 0 0 0 0 1 2 1 0 0 0 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 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03330634 > 8.92965 > 6.68123e-05 > 1 > ZINC03330634-1270 $$$$ ZINC03331253 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 5.7508 2.0598 0.0557 C 0 0 0 0 0 0 4.3542 1.9060 0.1497 C 0 0 0 0 0 0 3.6837 0.8934 -0.5783 C 0 0 0 0 0 0 4.4544 0.0531 -1.4198 C 0 0 0 0 0 0 5.8510 0.2083 -1.5152 C 0 0 0 0 0 0 6.5155 1.2061 -0.7658 C 0 0 0 0 0 0 8.0041 1.3965 -0.8615 C 0 0 0 0 0 0 8.5025 2.5034 -0.6613 O 0 0 0 0 0 0 8.6938 0.2662 -1.0853 N 0 0 0 0 0 0 10.0276 0.0698 -1.2722 C 0 0 0 0 0 0 10.6423 -1.1572 -1.4505 C 0 0 0 0 0 0 12.0533 -1.0503 -1.6726 C 0 0 0 0 0 0 12.5126 0.2373 -1.6301 C 0 0 0 0 0 0 11.2205 1.3586 -1.3379 S 0 0 0 0 0 0 9.9038 -2.4600 -1.4571 C 0 0 0 0 0 0 8.7122 -2.5584 -1.7333 O 0 0 0 0 0 0 10.6002 -3.5187 -1.0606 N 0 0 0 0 0 0 2.2578 0.7688 -0.4744 N 0 0 0 0 0 0 1.4236 1.8658 0.0114 C 0 0 0 0 0 0 -0.0236 1.4585 -0.2825 C 0 0 0 0 0 0 0.0309 -0.0531 -0.4882 C 0 0 0 0 0 0 1.5083 -0.3286 -0.7082 C 0 0 0 0 0 0 1.9008 -1.4452 -1.0419 O 0 0 0 0 0 0 6.2424 2.8402 0.6203 H 0 0 0 0 0 0 3.8148 2.5793 0.7985 H 0 0 0 0 0 0 3.9907 -0.7161 -2.0198 H 0 0 0 0 0 0 6.3991 -0.4449 -2.1797 H 0 0 0 0 0 0 8.1254 -0.5674 -1.1607 H 0 0 0 0 0 0 12.6782 -1.9104 -1.8618 H 0 0 0 0 0 0 13.5202 0.6054 -1.7620 H 0 0 0 0 0 0 11.5552 -3.4133 -0.7639 H 0 0 0 0 0 0 10.1242 -4.4055 -1.0203 H 0 0 0 0 0 0 1.6790 2.8090 -0.4738 H 0 0 0 0 0 0 1.5733 1.9805 1.0861 H 0 0 0 0 0 0 -0.3718 1.9430 -1.1960 H 0 0 0 0 0 0 -0.7011 1.7437 0.5231 H 0 0 0 0 0 0 -0.3014 -0.5925 0.3989 H 0 0 0 0 0 0 -0.5633 -0.3805 -1.3416 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 18 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 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 31 1 0 0 0 17 32 1 0 0 0 18 22 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 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 M END > ZINC03331253 > 15.7385 > 8.07277e-05 > 1 > ZINC03331253-1271 $$$$ ZINC03335478 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 6.8564 3.6228 -4.3647 C 0 0 0 0 0 0 7.2342 4.7308 -3.3954 C 0 0 0 0 0 0 8.3044 5.5917 -3.7198 C 0 0 0 0 0 0 8.6790 6.6256 -2.8419 C 0 0 0 0 0 0 7.9810 6.8057 -1.6343 C 0 0 0 0 0 0 6.9119 5.9515 -1.3055 C 0 0 0 0 0 0 6.5340 4.9037 -2.1752 C 0 0 0 0 0 0 5.4962 4.0913 -1.8880 N 0 0 0 0 0 0 5.0292 3.4631 -0.7587 C 0 0 0 0 0 0 4.0622 2.6022 -1.0058 N 0 0 0 0 0 0 3.6271 2.0098 0.1027 C 0 0 0 0 0 0 4.0597 2.1927 1.3460 N 0 0 0 0 0 0 5.0319 3.0744 1.3937 C 0 0 0 0 0 0 5.5756 3.7586 0.4118 N 0 0 0 0 0 0 5.5391 3.3098 2.6308 N 0 0 0 0 0 0 2.4753 1.0501 -0.0657 C 0 0 0 0 0 0 1.2386 1.7351 -0.0423 O 0 0 0 0 0 0 0.1242 1.0419 -0.2476 C 0 0 0 0 0 0 0.0846 -0.1714 -0.4580 O 0 0 0 0 0 0 -1.0756 1.8749 -0.1986 C 0 0 0 0 0 0 -2.3933 1.5392 -0.3582 C 0 0 0 0 0 0 -3.1432 2.7400 -0.2118 C 0 0 0 0 0 0 -2.2290 3.7260 0.0274 C 0 0 0 0 0 0 -0.9666 3.2168 0.0389 O 0 0 0 0 0 0 5.8551 3.7906 -4.7616 H 0 0 0 0 0 0 7.5485 3.5752 -5.2055 H 0 0 0 0 0 0 6.8756 2.6552 -3.8620 H 0 0 0 0 0 0 8.8459 5.4637 -4.6456 H 0 0 0 0 0 0 9.4999 7.2809 -3.0954 H 0 0 0 0 0 0 8.2620 7.5995 -0.9582 H 0 0 0 0 0 0 6.3830 6.1104 -0.3773 H 0 0 0 0 0 0 5.0594 3.7005 -2.7036 H 0 0 0 0 0 0 4.9888 2.9999 3.4135 H 0 0 0 0 0 0 6.1136 4.1295 2.7326 H 0 0 0 0 0 0 2.5025 0.3054 0.7313 H 0 0 0 0 0 0 2.5915 0.5177 -1.0111 H 0 0 0 0 0 0 -2.7636 0.5436 -0.5569 H 0 0 0 0 0 0 -4.2145 2.8666 -0.2737 H 0 0 0 0 0 0 -2.2990 4.7902 0.2032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC03335478 > -224.079 > 0.000105613 > 1 > ZINC03335478-1272 $$$$ ZINC03344605 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.8249 -0.6178 0.5355 C 0 0 0 0 0 0 -0.2989 0.2302 0.5136 C 0 0 0 0 0 0 -0.2191 1.5043 -0.0766 C 0 0 0 0 0 0 0.9974 1.9253 -0.6721 C 0 0 0 0 0 0 2.1218 1.0786 -0.6375 C 0 0 0 0 0 0 2.0474 -0.2008 -0.0452 C 0 0 0 0 0 0 3.2333 -0.9870 -0.0448 N 0 0 0 0 0 0 3.3853 -2.3028 0.1737 C 0 0 0 0 0 0 2.4715 -3.0951 0.4072 O 0 0 0 0 0 0 4.8194 -2.8319 0.1024 C 0 0 0 0 0 0 4.8721 -4.2660 0.3312 N 0 0 0 0 0 0 5.9379 -5.0832 0.3495 C 0 0 0 0 0 0 7.2423 -4.5952 0.1291 C 0 0 0 0 0 0 8.3369 -5.4778 0.1571 C 0 0 0 0 0 0 8.1408 -6.8503 0.4014 C 0 0 0 0 0 0 6.8347 -7.3552 0.6180 C 0 0 0 0 0 0 5.7431 -6.4560 0.5933 C 0 0 0 0 0 0 6.5877 -8.7872 0.8707 N 0 3 0 0 0 0 5.5501 -9.0917 1.4521 O 0 0 0 0 0 0 7.4032 -9.6111 0.4728 O 0 5 0 0 0 0 9.2288 -7.6557 0.4379 F 0 0 0 0 0 0 1.1092 3.1556 -1.2793 O 0 0 0 0 0 0 -0.1360 3.7780 -1.5778 C 0 0 0 0 0 0 -1.0634 3.6830 -0.3562 C 0 0 0 0 0 0 -1.3307 2.3153 -0.0675 O 0 0 0 0 0 0 0.7236 -1.5797 1.0149 H 0 0 0 0 0 0 -1.2257 -0.0947 0.9625 H 0 0 0 0 0 0 3.0404 1.4237 -1.0877 H 0 0 0 0 0 0 4.0796 -0.4964 -0.2830 H 0 0 0 0 0 0 5.2356 -2.6051 -0.8803 H 0 0 0 0 0 0 5.4252 -2.3210 0.8522 H 0 0 0 0 0 0 3.9376 -4.6361 0.4968 H 0 0 0 0 0 0 7.4192 -3.5469 -0.0597 H 0 0 0 0 0 0 9.3368 -5.1041 -0.0057 H 0 0 0 0 0 0 4.7451 -6.8354 0.7598 H 0 0 0 0 0 0 0.0439 4.8210 -1.8385 H 0 0 0 0 0 0 -0.5901 3.3007 -2.4474 H 0 0 0 0 0 0 -0.6115 4.1637 0.5126 H 0 0 0 0 0 0 -2.0064 4.1928 -0.5539 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03344605 > 1.41123 > 0.000108679 > 1 > ZINC03344605-1273 $$$$ ZINC03346126 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 8.9975 3.8301 0.1710 C 0 0 0 0 0 0 7.6679 4.5054 0.0657 C 0 0 0 0 0 0 6.4086 3.9803 0.0464 C 0 0 0 0 0 0 5.4736 5.0496 -0.0688 C 0 0 0 0 0 0 6.1959 6.2201 -0.1179 C 0 0 0 0 0 0 7.5443 5.8825 -0.0351 N 0 0 0 0 0 0 8.6274 6.7858 -0.0498 C 0 0 0 0 0 0 9.1125 7.3205 1.1603 C 0 0 0 0 0 0 10.1945 8.2229 1.1451 C 0 0 0 0 0 0 10.7893 8.5890 -0.0791 C 0 0 0 0 0 0 10.3026 8.0536 -1.2887 C 0 0 0 0 0 0 9.2207 7.1512 -1.2745 C 0 0 0 0 0 0 5.7428 7.6489 -0.2368 C 0 0 0 0 0 0 3.9888 4.9857 -0.1298 C 0 0 0 0 0 0 3.2750 5.9855 -0.2304 O 0 0 0 0 0 0 3.3850 3.5825 -0.0594 C 0 0 0 0 0 0 1.5632 3.5679 -0.1388 S 0 0 0 0 0 0 1.3222 1.8341 -0.0295 C 0 0 0 0 0 0 0.0945 1.3027 -0.0469 N 0 0 0 0 0 0 -0.7780 1.7946 -0.1194 H 0 0 0 0 0 0 0.3401 -0.0043 0.0543 C 0 0 0 0 0 0 1.6316 -0.3075 0.1322 N 0 0 0 0 0 0 2.2854 0.9116 0.0767 N 0 0 0 0 0 0 -0.6885 -0.9200 0.0722 N 0 0 0 0 0 0 9.6134 4.0448 -0.7025 H 0 0 0 0 0 0 9.5359 4.1669 1.0571 H 0 0 0 0 0 0 8.8816 2.7486 0.2409 H 0 0 0 0 0 0 6.1829 2.9252 0.1095 H 0 0 0 0 0 0 8.6511 7.0364 2.0949 H 0 0 0 0 0 0 10.5668 8.6339 2.0723 H 0 0 0 0 0 0 11.6188 9.2816 -0.0904 H 0 0 0 0 0 0 10.7578 8.3349 -2.2272 H 0 0 0 0 0 0 8.8418 6.7379 -2.1980 H 0 0 0 0 0 0 5.0960 7.9156 0.5992 H 0 0 0 0 0 0 6.5674 8.3602 -0.2500 H 0 0 0 0 0 0 5.1727 7.7940 -1.1545 H 0 0 0 0 0 0 3.7064 3.1110 0.8691 H 0 0 0 0 0 0 3.7836 2.9898 -0.8826 H 0 0 0 0 0 0 -1.6640 -0.6768 0.0124 H 0 0 0 0 0 0 -0.4630 -1.9017 0.1500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03346126 > -20.2937 > 0.000116538 > 1 > ZINC03346126-1274 $$$$ ZINC03346440 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.8979 -1.8806 2.6190 C 0 0 0 0 0 0 -6.5075 -1.1473 1.3519 C 0 0 0 0 0 0 -7.4819 -0.8426 0.3813 C 0 0 0 0 0 0 -7.1165 -0.1648 -0.7969 C 0 0 0 0 0 0 -5.7764 0.2193 -1.0146 C 0 0 0 0 0 0 -4.7979 -0.0777 -0.0361 C 0 0 0 0 0 0 -5.1677 -0.7636 1.1404 C 0 0 0 0 0 0 -3.1113 0.3987 -0.2887 S 0 0 0 0 0 0 -2.4225 0.7913 1.3567 C 0 0 0 0 0 0 -1.0741 1.5156 1.3345 C 0 0 0 0 0 0 -0.5304 1.7897 2.4012 O 0 0 0 0 0 0 -0.5661 1.7975 0.1221 N 0 0 0 0 0 0 0.6468 2.4456 -0.2403 C 0 0 0 0 0 0 1.0251 2.3696 -1.6108 C 0 0 0 0 0 0 2.2065 2.9856 -2.0877 C 0 0 0 0 0 0 2.9838 3.6779 -1.1488 C 0 0 0 0 0 0 2.6254 3.7645 0.1784 C 0 0 0 0 0 0 1.4603 3.1652 0.6808 C 0 0 0 0 0 0 3.6175 4.5234 0.8055 N 0 0 0 0 0 0 3.6321 4.7564 1.7852 H 0 0 0 0 0 0 4.5460 4.8872 -0.0925 C 0 0 0 0 0 0 5.5457 5.5563 0.1310 O 0 0 0 0 0 0 4.1804 4.3852 -1.2825 N 0 0 0 0 0 0 4.6926 4.5010 -2.1414 H 0 0 0 0 0 0 -5.4099 0.9493 -2.2948 C 0 0 0 0 0 0 -7.1272 -1.1675 3.4112 H 0 0 0 0 0 0 -7.7766 -2.5051 2.4546 H 0 0 0 0 0 0 -6.0880 -2.5259 2.9606 H 0 0 0 0 0 0 -8.5129 -1.1292 0.5336 H 0 0 0 0 0 0 -7.8744 0.0586 -1.5338 H 0 0 0 0 0 0 -4.4265 -1.0083 1.8849 H 0 0 0 0 0 0 -2.3044 -0.1293 1.9279 H 0 0 0 0 0 0 -3.1343 1.4164 1.8967 H 0 0 0 0 0 0 -1.1417 1.4541 -0.6350 H 0 0 0 0 0 0 0.4071 1.8288 -2.3130 H 0 0 0 0 0 0 2.4932 2.9240 -3.1271 H 0 0 0 0 0 0 1.2139 3.2677 1.7264 H 0 0 0 0 0 0 -4.6690 0.3802 -2.8568 H 0 0 0 0 0 0 -6.2793 1.0948 -2.9360 H 0 0 0 0 0 0 -4.9924 1.9301 -2.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03346440 > 0.00912733 > 0.000107667 > 1 > ZINC03346440-1275 $$$$ ZINC03352709 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.0926 -1.3530 -0.2983 C 0 0 0 0 0 0 -5.2767 -0.7086 0.0997 C 0 0 0 0 0 0 -5.3129 0.6935 0.1999 C 0 0 0 0 0 0 -4.1689 1.4660 -0.0918 C 0 0 0 0 0 0 -2.9578 0.8177 -0.4712 C 0 0 0 0 0 0 -2.9420 -0.5935 -0.5827 C 0 0 0 0 0 0 -1.6963 1.5919 -0.7504 C 0 0 0 0 0 0 -1.7187 2.6829 -1.3246 O 0 0 0 0 0 0 -0.5716 1.0694 -0.2488 N 0 0 0 0 0 0 0.6276 1.7677 -0.3172 N 0 0 0 0 0 0 1.6042 1.6377 0.6510 C 0 0 0 0 0 0 1.6587 0.7747 1.6659 C 0 0 0 0 0 0 2.8669 0.9887 2.5348 C 0 0 0 0 0 0 3.5629 2.2197 1.9115 C 0 0 0 0 0 0 2.7584 2.6011 0.6487 C 0 0 0 0 0 0 -4.2628 2.8034 0.0176 N 0 0 0 0 0 0 -4.2963 3.6786 1.4929 S 0 0 0 0 0 0 -4.0973 5.0861 1.1202 O 0 0 0 0 0 0 -5.4862 3.2217 2.2254 O 0 0 0 0 0 0 -2.8466 3.1472 2.3801 C 0 0 0 0 0 0 -1.6036 3.7202 2.3220 C 0 0 0 0 0 0 -0.6381 3.0303 3.1153 C 0 0 0 0 0 0 -1.1630 1.9413 3.7641 C 0 0 0 0 0 0 -2.8609 1.7389 3.4081 S 0 0 0 0 0 0 -4.0686 -2.4302 -0.3858 H 0 0 0 0 0 0 -6.1620 -1.2863 0.3230 H 0 0 0 0 0 0 -6.2300 1.1805 0.5031 H 0 0 0 0 0 0 -2.0445 -1.1079 -0.8947 H 0 0 0 0 0 0 -0.5614 0.2138 0.2845 H 0 0 0 0 0 0 0.6293 2.5623 -0.9495 H 0 0 0 0 0 0 0.9343 0.0040 1.8832 H 0 0 0 0 0 0 3.5068 0.1059 2.5097 H 0 0 0 0 0 0 2.5673 1.1732 3.5670 H 0 0 0 0 0 0 4.6021 1.9997 1.6633 H 0 0 0 0 0 0 3.5707 3.0494 2.6197 H 0 0 0 0 0 0 3.3553 2.4711 -0.2552 H 0 0 0 0 0 0 2.4071 3.6331 0.6899 H 0 0 0 0 0 0 -3.6306 3.2816 -0.6127 H 0 0 0 0 0 0 -1.3679 4.5964 1.7351 H 0 0 0 0 0 0 0.3929 3.3508 3.1756 H 0 0 0 0 0 0 -0.6630 1.2516 4.4296 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 16 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 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 M END > ZINC03352709 > 15.1586 > 8.05609e-05 > 1 > ZINC03352709-1276 $$$$ ZINC03354854 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.9942 -4.6200 3.2066 C 0 0 0 0 0 0 3.5514 -4.4468 1.7494 C 0 0 0 0 0 0 2.4424 -3.3970 1.5939 C 0 0 0 0 0 0 1.9987 -3.2233 0.1316 C 0 0 0 0 0 0 0.9521 -2.2086 0.0083 N 0 0 0 0 0 0 1.2087 -0.8265 -0.0472 C 0 0 0 0 0 0 2.4448 -0.1525 -0.0090 C 0 0 0 0 0 0 2.4292 1.2585 -0.0807 C 0 0 0 0 0 0 1.2047 1.9624 -0.1865 C 0 0 0 0 0 0 -0.0240 1.2650 -0.2211 C 0 0 0 0 0 0 0.0069 -0.1400 -0.1487 C 0 0 0 0 0 0 -1.0847 -1.1119 -0.1570 C 0 0 0 0 0 0 -2.3251 -0.8090 -0.2408 N 0 0 0 0 0 0 -3.2992 -1.8059 -0.2379 C 0 0 0 0 0 0 -3.7798 -2.3231 -1.4734 C 0 0 0 0 0 0 -4.7720 -3.3313 -1.5094 C 0 0 0 0 0 0 -5.2604 -3.7843 -0.2750 C 0 0 0 0 0 0 -4.8094 -3.2775 0.9248 C 0 0 0 0 0 0 -3.8280 -2.2767 0.9917 C 0 0 0 0 0 0 -5.5141 -3.9503 1.9272 N 0 0 0 0 0 0 -5.3983 -3.7992 2.9154 H 0 0 0 0 0 0 -6.3587 -4.8332 1.3721 C 0 0 0 0 0 0 -7.1186 -5.5812 1.9727 O 0 0 0 0 0 0 -6.2220 -4.7471 0.0396 N 0 0 0 0 0 0 -6.7307 -5.2969 -0.6326 H 0 0 0 0 0 0 -0.3746 -2.4606 -0.0465 C 0 0 0 0 0 0 -0.9131 -3.5696 -0.0093 O 0 0 0 0 0 0 4.3842 -3.6876 3.6162 H 0 0 0 0 0 0 3.1640 -4.9416 3.8364 H 0 0 0 0 0 0 4.7803 -5.3714 3.2876 H 0 0 0 0 0 0 3.2045 -5.4067 1.3637 H 0 0 0 0 0 0 4.4135 -4.1650 1.1433 H 0 0 0 0 0 0 2.7897 -2.4416 1.9899 H 0 0 0 0 0 0 1.5826 -3.6871 2.2004 H 0 0 0 0 0 0 1.6373 -4.1759 -0.2611 H 0 0 0 0 0 0 2.8465 -2.9455 -0.4951 H 0 0 0 0 0 0 3.3796 -0.6881 0.0746 H 0 0 0 0 0 0 3.3605 1.8064 -0.0537 H 0 0 0 0 0 0 1.2090 3.0419 -0.2401 H 0 0 0 0 0 0 -0.9652 1.7910 -0.2998 H 0 0 0 0 0 0 -3.3796 -1.9459 -2.4032 H 0 0 0 0 0 0 -5.1333 -3.7303 -2.4454 H 0 0 0 0 0 0 -3.4861 -1.8873 1.9388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 M END > ZINC03354854 > 57.2593 > 7.55036e-05 > 1 > ZINC03354854-1277 $$$$ ZINC03356307 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.8935 -4.0480 1.0110 C 0 0 0 0 0 0 3.5672 -4.4380 1.6849 C 0 0 0 0 0 0 3.7943 -4.7386 3.1740 C 0 0 0 0 0 0 2.4790 -3.3607 1.5088 C 0 0 0 0 0 0 2.0046 -3.1823 0.0542 C 0 0 0 0 0 0 0.9487 -2.1743 -0.0397 N 0 0 0 0 0 0 1.1953 -0.7900 -0.0787 C 0 0 0 0 0 0 2.4276 -0.1086 -0.0482 C 0 0 0 0 0 0 2.4019 1.3031 -0.0990 C 0 0 0 0 0 0 1.1716 2.0003 -0.1773 C 0 0 0 0 0 0 -0.0531 1.2955 -0.2047 C 0 0 0 0 0 0 -0.0121 -0.1102 -0.1532 C 0 0 0 0 0 0 -1.0974 -1.0893 -0.1599 C 0 0 0 0 0 0 -2.3409 -0.7938 -0.2216 N 0 0 0 0 0 0 -3.3081 -1.7974 -0.2191 C 0 0 0 0 0 0 -3.8017 -2.3015 -1.4549 C 0 0 0 0 0 0 -4.7873 -3.3162 -1.4911 C 0 0 0 0 0 0 -5.2558 -3.7890 -0.2564 C 0 0 0 0 0 0 -4.7923 -3.2950 0.9439 C 0 0 0 0 0 0 -3.8169 -2.2882 1.0110 C 0 0 0 0 0 0 -5.4787 -3.9860 1.9465 N 0 0 0 0 0 0 -5.3506 -3.8473 2.9350 H 0 0 0 0 0 0 -6.3246 -4.8674 1.3910 C 0 0 0 0 0 0 -7.0710 -5.6288 1.9917 O 0 0 0 0 0 0 -6.2065 -4.7626 0.0581 N 0 0 0 0 0 0 -6.7204 -5.3070 -0.6145 H 0 0 0 0 0 0 -0.3769 -2.4347 -0.0788 C 0 0 0 0 0 0 -0.9073 -3.5478 -0.0490 O 0 0 0 0 0 0 4.7860 -3.9438 -0.0682 H 0 0 0 0 0 0 5.2775 -3.1052 1.4022 H 0 0 0 0 0 0 5.6562 -4.8091 1.1799 H 0 0 0 0 0 0 3.2115 -5.3597 1.2207 H 0 0 0 0 0 0 2.8737 -5.0705 3.6556 H 0 0 0 0 0 0 4.5329 -5.5296 3.3092 H 0 0 0 0 0 0 4.1501 -3.8577 3.7095 H 0 0 0 0 0 0 2.8376 -2.4096 1.9052 H 0 0 0 0 0 0 1.6143 -3.6314 2.1174 H 0 0 0 0 0 0 1.6427 -4.1353 -0.3365 H 0 0 0 0 0 0 2.8282 -2.8870 -0.5947 H 0 0 0 0 0 0 3.3667 -0.6397 0.0146 H 0 0 0 0 0 0 3.3300 1.8567 -0.0772 H 0 0 0 0 0 0 1.1682 3.0805 -0.2152 H 0 0 0 0 0 0 -0.9986 1.8164 -0.2624 H 0 0 0 0 0 0 -3.4166 -1.9092 -2.3848 H 0 0 0 0 0 0 -5.1585 -3.7052 -2.4274 H 0 0 0 0 0 0 -3.4649 -1.9091 1.9586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 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 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 M END > ZINC03356307 > 57.0904 > 7.08514e-05 > 1 > ZINC03356307-1278 $$$$ ZINC03357297 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -7.2599 -2.8254 1.9454 C 0 0 0 0 0 0 -6.1292 -2.0096 1.3020 C 0 0 0 0 0 0 -4.9267 -2.8589 0.8415 C 0 0 1 0 0 0 -4.6286 -3.4870 1.6825 H 0 0 0 0 0 0 -5.2733 -3.7957 -0.3279 C 0 0 0 0 0 0 -3.7358 -1.9751 0.4933 C 0 0 0 0 0 0 -2.5350 -2.0820 1.2247 C 0 0 0 0 0 0 -1.4330 -1.2650 0.9076 C 0 0 0 0 0 0 -1.5145 -0.3233 -0.1402 C 0 0 0 0 0 0 -2.7169 -0.2239 -0.8805 C 0 0 0 0 0 0 -3.8175 -1.0420 -0.5619 C 0 0 0 0 0 0 -0.3542 0.4519 -0.4111 N 0 0 0 0 0 0 -0.2295 1.5782 -1.1333 C 0 0 0 0 0 0 -1.1594 2.2144 -1.6218 O 0 0 0 0 0 0 1.1735 2.1046 -1.2310 C 0 0 0 0 0 0 2.2763 1.2309 -1.3753 C 0 0 0 0 0 0 3.5822 1.7480 -1.4882 C 0 0 0 0 0 0 3.8078 3.1393 -1.4686 C 0 0 0 0 0 0 2.7043 4.0184 -1.3424 C 0 0 0 0 0 0 1.3983 3.4990 -1.2278 C 0 0 0 0 0 0 2.9048 5.8082 -1.3102 S 0 0 0 0 0 0 3.6353 6.2210 -2.5149 O 0 0 0 0 0 0 1.6306 6.4446 -0.9508 O 0 0 0 0 0 0 3.9573 6.0824 -0.0019 N 0 0 0 0 0 0 5.4380 3.7035 -1.5990 Cl 0 0 0 0 0 0 -7.7223 -3.5070 1.2317 H 0 0 0 0 0 0 -6.8945 -3.4143 2.7871 H 0 0 0 0 0 0 -8.0441 -2.1669 2.3196 H 0 0 0 0 0 0 -5.7810 -1.2835 2.0384 H 0 0 0 0 0 0 -6.5235 -1.4257 0.4695 H 0 0 0 0 0 0 -4.4029 -4.3813 -0.6253 H 0 0 0 0 0 0 -6.0589 -4.5011 -0.0591 H 0 0 0 0 0 0 -5.6121 -3.2402 -1.2025 H 0 0 0 0 0 0 -2.4525 -2.7916 2.0351 H 0 0 0 0 0 0 -0.5266 -1.3675 1.4858 H 0 0 0 0 0 0 -2.8208 0.4685 -1.7025 H 0 0 0 0 0 0 -4.7275 -0.9481 -1.1361 H 0 0 0 0 0 0 0.4948 0.1383 0.0276 H 0 0 0 0 0 0 2.1307 0.1605 -1.4187 H 0 0 0 0 0 0 4.4202 1.0747 -1.5982 H 0 0 0 0 0 0 0.5622 4.1796 -1.1387 H 0 0 0 0 0 0 4.8960 5.8062 -0.2860 H 0 0 0 0 0 0 3.9312 7.0755 0.2181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03357297 > 3_R_6_2_5_4 > -4.89496 > 0.000108806 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03357297-1279 $$$$ ZINC03357298 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -7.1566 -3.6359 -0.8105 C 0 0 0 0 0 0 -6.0430 -2.5836 -0.7068 C 0 0 0 0 0 0 -4.9923 -2.8879 0.3807 C 0 0 2 0 0 0 -4.6522 -3.9136 0.2294 H 0 0 0 0 0 0 -5.5679 -2.8030 1.8043 C 0 0 0 0 0 0 -3.7761 -1.9824 0.2330 C 0 0 0 0 0 0 -2.5093 -2.5357 -0.0447 C 0 0 0 0 0 0 -1.3833 -1.7019 -0.1848 C 0 0 0 0 0 0 -1.5054 -0.3020 -0.0567 C 0 0 0 0 0 0 -2.7757 0.2517 0.2323 C 0 0 0 0 0 0 -3.9002 -0.5838 0.3721 C 0 0 0 0 0 0 -0.3201 0.4704 -0.1939 N 0 0 0 0 0 0 -0.1807 1.7916 -0.3950 C 0 0 0 0 0 0 -1.0994 2.5803 -0.6013 O 0 0 0 0 0 0 1.2421 2.2664 -0.4573 C 0 0 0 0 0 0 2.2283 1.7414 0.4091 C 0 0 0 0 0 0 3.5513 2.2225 0.3521 C 0 0 0 0 0 0 3.9097 3.2352 -0.5607 C 0 0 0 0 0 0 2.9226 3.7708 -1.4247 C 0 0 0 0 0 0 1.5974 3.2903 -1.3628 C 0 0 0 0 0 0 3.2990 5.0665 -2.6200 S 0 0 0 0 0 0 4.5094 4.7272 -3.3788 O 0 0 0 0 0 0 2.0582 5.4261 -3.3192 O 0 0 0 0 0 0 3.6730 6.4147 -1.6532 N 0 0 0 0 0 0 5.5494 3.7827 -0.5605 Cl 0 0 0 0 0 0 -7.7661 -3.6689 0.0923 H 0 0 0 0 0 0 -7.8229 -3.4096 -1.6434 H 0 0 0 0 0 0 -6.7464 -4.6321 -0.9780 H 0 0 0 0 0 0 -6.4811 -1.5978 -0.5472 H 0 0 0 0 0 0 -5.5394 -2.5345 -1.6736 H 0 0 0 0 0 0 -4.8001 -3.0257 2.5458 H 0 0 0 0 0 0 -5.9592 -1.8092 2.0223 H 0 0 0 0 0 0 -6.3767 -3.5174 1.9544 H 0 0 0 0 0 0 -2.3937 -3.6043 -0.1534 H 0 0 0 0 0 0 -0.4258 -2.1534 -0.3992 H 0 0 0 0 0 0 -2.9153 1.3151 0.3572 H 0 0 0 0 0 0 -4.8616 -0.1417 0.5886 H 0 0 0 0 0 0 0.5435 -0.0451 -0.1768 H 0 0 0 0 0 0 1.9773 0.9820 1.1365 H 0 0 0 0 0 0 4.3001 1.8209 1.0198 H 0 0 0 0 0 0 0.8462 3.7086 -2.0187 H 0 0 0 0 0 0 4.2281 7.0605 -2.2104 H 0 0 0 0 0 0 2.8060 6.8492 -1.3461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 31 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03357298 > 3_S_6_2_5_4 > -4.03153 > 9.77753e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03357298-1280 $$$$ ZINC03357945 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 2.3468 3.7521 -1.4619 C 0 0 0 0 0 0 1.3229 3.2068 -0.4470 C 0 0 0 0 0 0 -0.0818 3.2155 -1.0814 C 0 0 0 0 0 0 1.2990 4.1698 0.7598 C 0 0 0 0 0 0 1.7021 1.7666 -0.0574 C 0 0 0 0 0 0 1.9967 1.3932 1.2764 C 0 0 0 0 0 0 2.3383 0.0656 1.5994 C 0 0 0 0 0 0 2.3881 -0.9283 0.5950 C 0 0 0 0 0 0 2.1068 -0.5600 -0.7353 C 0 0 0 0 0 0 1.7653 0.7674 -1.0558 C 0 0 0 0 0 0 2.7396 -2.2843 0.8371 N 0 0 0 0 0 0 2.7707 -2.9701 1.9947 C 0 0 0 0 0 0 2.4558 -2.5115 3.0921 O 0 0 0 0 0 0 3.1963 -4.4368 1.9005 C 0 0 0 0 0 0 4.0394 -4.6102 0.7662 O 0 0 0 0 0 0 3.9730 -5.8298 0.1368 C 0 0 0 0 0 0 3.9849 -7.0336 0.8797 C 0 0 0 0 0 0 3.9420 -8.2780 0.2245 C 0 0 0 0 0 0 3.8873 -8.3312 -1.1796 C 0 0 0 0 0 0 3.8821 -7.1383 -1.9272 C 0 0 0 0 0 0 3.9352 -5.8811 -1.2806 C 0 0 0 0 0 0 3.8923 -4.6206 -2.0991 C 0 0 0 0 0 0 3.2497 -3.6326 -1.7556 O 0 0 0 0 0 0 4.6264 -4.6190 -3.2054 N 0 0 0 0 0 0 2.3663 3.1673 -2.3813 H 0 0 0 0 0 0 2.1214 4.7814 -1.7425 H 0 0 0 0 0 0 3.3551 3.7386 -1.0463 H 0 0 0 0 0 0 -0.8252 2.8146 -0.3913 H 0 0 0 0 0 0 -0.3932 4.2258 -1.3484 H 0 0 0 0 0 0 -0.1266 2.6166 -1.9908 H 0 0 0 0 0 0 2.2752 4.2360 1.2418 H 0 0 0 0 0 0 1.0265 5.1807 0.4550 H 0 0 0 0 0 0 0.5711 3.8574 1.5097 H 0 0 0 0 0 0 1.9713 2.1083 2.0831 H 0 0 0 0 0 0 2.5659 -0.1636 2.6292 H 0 0 0 0 0 0 2.1446 -1.2972 -1.5241 H 0 0 0 0 0 0 1.5503 1.0108 -2.0850 H 0 0 0 0 0 0 2.9757 -2.8352 0.0149 H 0 0 0 0 0 0 3.7301 -4.7238 2.8071 H 0 0 0 0 0 0 2.2923 -5.0449 1.8326 H 0 0 0 0 0 0 4.0389 -7.0110 1.9582 H 0 0 0 0 0 0 3.9501 -9.1917 0.8011 H 0 0 0 0 0 0 3.8439 -9.2871 -1.6822 H 0 0 0 0 0 0 3.8170 -7.1953 -3.0040 H 0 0 0 0 0 0 5.1925 -5.4205 -3.4277 H 0 0 0 0 0 0 4.6437 -3.7807 -3.7625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC03357945 > -12.467 > 0.000111037 > 1 > ZINC03357945-1281 $$$$ ZINC03364172 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.5197 4.1616 -1.7503 C 0 0 0 0 0 0 -2.6893 5.6810 -1.6950 C 0 0 0 0 0 0 -1.4082 6.2486 -1.4782 O 0 0 0 0 0 0 -1.2517 7.6081 -1.6362 C 0 0 0 0 0 0 -2.3368 8.5181 -1.5875 C 0 0 0 0 0 0 -2.1262 9.8963 -1.7821 C 0 0 0 0 0 0 -0.8307 10.3829 -2.0312 C 0 0 0 0 0 0 0.2554 9.4903 -2.0752 C 0 0 0 0 0 0 0.0547 8.1065 -1.8685 C 0 0 0 0 0 0 1.1681 7.2202 -1.9104 N 0 0 0 0 0 0 1.5177 6.3300 -0.8087 C 0 0 0 0 0 0 2.5230 5.3180 -1.3897 C 0 0 2 0 0 0 3.3623 5.1925 -0.7045 H 0 0 0 0 0 0 3.0079 5.9618 -2.7009 C 0 0 0 0 0 0 2.0051 7.0742 -2.9487 C 0 0 0 0 0 0 2.0261 7.7515 -3.9760 O 0 0 0 0 0 0 1.8658 3.9537 -1.6445 C 0 0 0 0 0 0 1.0083 3.8527 -2.5184 O 0 0 0 0 0 0 2.2842 2.9470 -0.8600 N 0 0 0 0 0 0 1.9065 1.6391 -0.8397 C 0 0 0 0 0 0 2.2838 0.7092 0.1134 C 0 0 0 0 0 0 1.7808 -0.6050 -0.1564 C 0 0 0 0 0 0 1.0000 -0.6674 -1.2775 C 0 0 0 0 0 0 0.8776 0.8828 -2.0478 S 0 0 0 0 0 0 3.1608 1.0321 1.2844 C 0 0 0 0 0 0 3.9294 1.9893 1.3093 O 0 0 0 0 0 0 3.0010 0.2614 2.3538 N 0 0 0 0 0 0 -1.8454 3.8772 -2.5593 H 0 0 0 0 0 0 -2.0959 3.7812 -0.8210 H 0 0 0 0 0 0 -3.4746 3.6639 -1.9171 H 0 0 0 0 0 0 -3.3662 5.9494 -0.8831 H 0 0 0 0 0 0 -3.1168 6.0390 -2.6331 H 0 0 0 0 0 0 -3.3437 8.1781 -1.4027 H 0 0 0 0 0 0 -2.9618 10.5800 -1.7475 H 0 0 0 0 0 0 -0.6686 11.4389 -2.1919 H 0 0 0 0 0 0 1.2472 9.8707 -2.2740 H 0 0 0 0 0 0 0.6509 5.8422 -0.3642 H 0 0 0 0 0 0 1.9835 6.9218 -0.0206 H 0 0 0 0 0 0 4.0029 6.3918 -2.5916 H 0 0 0 0 0 0 3.0249 5.2752 -3.5489 H 0 0 0 0 0 0 2.9852 3.1844 -0.1692 H 0 0 0 0 0 0 2.0086 -1.4550 0.4693 H 0 0 0 0 0 0 0.4963 -1.5200 -1.7105 H 0 0 0 0 0 0 2.3148 -0.4739 2.3478 H 0 0 0 0 0 0 3.5518 0.4683 3.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03364172 > 12_S_17_11_14_13 > -8.18219 > 9.27888e-05 > 1 > 12_S_17_11_14_13 > 12_S_17_11_14_13 > ZINC03364172-1282 $$$$ ZINC03365833 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -10.7704 0.4023 2.1490 C 0 0 0 0 0 0 -9.3890 0.0598 1.6331 C 0 0 0 0 0 0 -8.9888 -1.4002 1.6642 C 0 0 0 0 0 0 -9.7505 -2.2818 2.0769 O 0 0 0 0 0 0 -7.7363 -1.6396 1.2019 N 0 0 0 0 0 0 -6.8897 -0.6172 0.7065 C 0 0 0 0 0 0 -7.2662 0.6332 0.6882 N 0 0 0 0 0 0 -8.6093 0.9766 1.1951 N 0 0 0 0 0 0 -5.2774 -1.2279 0.1089 S 0 0 0 0 0 0 -4.5225 0.3359 -0.4270 C 0 0 0 0 0 0 -3.1410 0.1318 -1.0419 C 0 0 0 0 0 0 -2.9102 -0.8908 -1.6845 O 0 0 0 0 0 0 -2.1870 1.2430 -0.8839 C 0 0 0 0 0 0 -0.8544 1.1463 -0.6527 C 0 0 0 0 0 0 0.0098 -0.1189 -0.4445 C 0 0 0 0 0 0 1.2898 0.5245 0.0321 C 0 0 0 0 0 0 2.4671 -0.1103 0.4718 C 0 0 0 0 0 0 3.5588 0.6977 0.8577 C 0 0 0 0 0 0 3.4615 2.1080 0.7981 C 0 0 0 0 0 0 2.2732 2.7277 0.3511 C 0 0 0 0 0 0 1.1928 1.9077 -0.0314 C 0 0 0 0 0 0 -0.0238 2.2595 -0.4758 N 0 0 0 0 0 0 -0.4132 3.6455 -0.7141 C 0 0 0 0 0 0 -0.5376 -1.0658 0.6426 C 0 0 0 0 0 0 0.3052 -0.8496 -1.7681 C 0 0 0 0 0 0 -7.3005 -2.9745 1.2342 N 0 0 0 0 0 0 -10.8691 0.0944 3.1900 H 0 0 0 0 0 0 -10.9534 1.4750 2.0858 H 0 0 0 0 0 0 -11.5293 -0.1144 1.5614 H 0 0 0 0 0 0 -4.4484 1.0068 0.4290 H 0 0 0 0 0 0 -5.1688 0.8124 -1.1638 H 0 0 0 0 0 0 -2.6339 2.2218 -0.9433 H 0 0 0 0 0 0 2.5339 -1.1874 0.5085 H 0 0 0 0 0 0 4.4737 0.2351 1.1992 H 0 0 0 0 0 0 4.3025 2.7161 1.0972 H 0 0 0 0 0 0 2.2061 3.8038 0.3148 H 0 0 0 0 0 0 -0.9011 4.0597 0.1686 H 0 0 0 0 0 0 0.4474 4.2690 -0.9550 H 0 0 0 0 0 0 -1.0988 3.7206 -1.5581 H 0 0 0 0 0 0 -1.4410 -1.5849 0.3293 H 0 0 0 0 0 0 0.1891 -1.8382 0.8931 H 0 0 0 0 0 0 -0.7648 -0.5209 1.5592 H 0 0 0 0 0 0 0.6739 -0.1557 -2.5243 H 0 0 0 0 0 0 1.0655 -1.6185 -1.6318 H 0 0 0 0 0 0 -0.5699 -1.3448 -2.1806 H 0 0 0 0 0 0 -8.0551 -3.5327 1.6357 H 0 0 0 0 0 0 -7.1361 -3.2952 0.2824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 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 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC03365833 > 53.4111 > 0.000145762 > 1 > ZINC03365833-1283 $$$$ ZINC03367199 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.9775 7.1562 -0.4098 C 0 0 0 0 0 0 5.0241 6.7291 0.4536 O 0 0 0 0 0 0 6.3337 7.0204 0.1124 C 0 0 0 0 0 0 6.6699 7.5506 -1.1616 C 0 0 0 0 0 0 8.0027 7.8413 -1.5008 C 0 0 0 0 0 0 9.0286 7.6068 -0.5735 C 0 0 0 0 0 0 8.7162 7.0758 0.6894 C 0 0 0 0 0 0 7.3827 6.7691 1.0521 C 0 0 0 0 0 0 7.1466 6.1982 2.4356 C 0 0 0 0 0 0 8.0176 6.3006 3.3002 O 0 0 0 0 0 0 5.9837 5.5539 2.5889 N 0 0 0 0 0 0 5.5355 4.8018 3.6063 C 0 0 0 0 0 0 6.1538 4.5566 4.6394 O 0 0 0 0 0 0 4.1216 4.2190 3.4505 C 0 0 0 0 0 0 3.6604 4.2522 2.0964 O 0 0 0 0 0 0 4.1181 3.3632 1.1740 C 0 0 0 0 0 0 4.9765 2.5166 1.4304 O 0 0 0 0 0 0 3.5066 3.5761 -0.1801 C 0 0 0 0 0 0 4.1470 3.1926 -1.4019 C 0 0 0 0 0 0 3.5715 3.3937 -2.6068 N 0 0 0 0 0 0 2.3467 3.9635 -2.6134 C 0 0 0 0 0 0 1.7018 4.3433 -1.4190 C 0 0 0 0 0 0 2.2768 4.1583 -0.2102 N 0 0 0 0 0 0 5.3585 2.6325 -1.4859 N 0 0 0 0 0 0 3.0170 6.9509 0.0628 H 0 0 0 0 0 0 4.0241 8.2292 -0.6011 H 0 0 0 0 0 0 3.9988 6.6155 -1.3570 H 0 0 0 0 0 0 5.9206 7.7435 -1.9135 H 0 0 0 0 0 0 8.2379 8.2443 -2.4753 H 0 0 0 0 0 0 10.0549 7.8302 -0.8285 H 0 0 0 0 0 0 9.5196 6.8984 1.3918 H 0 0 0 0 0 0 5.3656 5.6735 1.7978 H 0 0 0 0 0 0 3.4407 4.8061 4.0663 H 0 0 0 0 0 0 4.1010 3.2012 3.8454 H 0 0 0 0 0 0 1.8804 4.1194 -3.5750 H 0 0 0 0 0 0 0.7234 4.8006 -1.4350 H 0 0 0 0 0 0 5.6622 2.2648 -2.3751 H 0 0 0 0 0 0 5.7925 2.2359 -0.6608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 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 24 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03367199 > 18.1308 > 7.88575e-05 > 1 > ZINC03367199-1284 $$$$ ZINC03370728 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2591 -3.0012 -9.2058 C 0 0 0 0 0 0 3.3536 -2.3616 -8.1750 C 0 0 0 0 0 0 2.0623 -1.7537 -8.6805 C 0 0 0 0 0 0 1.7445 -1.7851 -9.8745 O 0 0 0 0 0 0 1.3029 -1.1848 -7.7113 N 0 0 0 0 0 0 1.6722 -1.1855 -6.3435 C 0 0 0 0 0 0 2.7912 -1.7241 -5.9382 N 0 0 0 0 0 0 3.6824 -2.3450 -6.9373 N 0 0 0 0 0 0 0.4431 -0.3899 -5.2525 S 0 0 0 0 0 0 1.2687 -0.5793 -3.6420 C 0 0 0 0 0 0 0.5055 0.0041 -2.4503 C 0 0 0 0 0 0 -0.4833 0.7036 -2.6815 O 0 0 0 0 0 0 0.8890 -0.2736 -1.1745 N 0 0 0 0 0 0 1.9447 -1.1148 -0.7136 C 0 0 0 0 0 0 3.1052 -1.5966 -1.3663 C 0 0 0 0 0 0 3.9982 -2.4223 -0.6490 C 0 0 0 0 0 0 3.7502 -2.7511 0.7022 C 0 0 0 0 0 0 2.6091 -2.2455 1.3570 C 0 0 0 0 0 0 1.7299 -1.4275 0.6270 C 0 0 0 0 0 0 0.4940 -0.7638 1.1548 C 0 0 0 0 0 0 0.0400 0.1225 -0.0287 C 0 0 1 0 0 0 -1.0076 -0.0936 -0.2489 H 0 0 0 0 0 0 0.1828 1.6223 0.2989 C 0 0 0 0 0 0 0.1069 -0.5775 -8.1277 N 0 0 0 0 0 0 4.5552 -2.2652 -9.9533 H 0 0 0 0 0 0 5.1585 -3.4012 -8.7377 H 0 0 0 0 0 0 3.7382 -3.8159 -9.7090 H 0 0 0 0 0 0 2.2362 -0.0832 -3.7081 H 0 0 0 0 0 0 1.4234 -1.6460 -3.4824 H 0 0 0 0 0 0 3.3614 -1.3553 -2.3840 H 0 0 0 0 0 0 4.8852 -2.8005 -1.1368 H 0 0 0 0 0 0 4.4445 -3.3810 1.2395 H 0 0 0 0 0 0 2.4212 -2.4758 2.3958 H 0 0 0 0 0 0 0.7127 -0.1928 2.0580 H 0 0 0 0 0 0 -0.2527 -1.5214 1.3955 H 0 0 0 0 0 0 1.2195 1.8842 0.5138 H 0 0 0 0 0 0 -0.1528 2.2475 -0.5292 H 0 0 0 0 0 0 -0.4165 1.8913 1.1689 H 0 0 0 0 0 0 0.0512 -0.6755 -9.1424 H 0 0 0 0 0 0 -0.6809 -1.0714 -7.7140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 2 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 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 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 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03370728 > 21_R_13_20_23_22 > 68.4445 > 6.23667e-05 > 1 > 21_R_13_20_23_22 > 21_R_13_20_23_22 > ZINC03370728-1285 $$$$ ZINC03375427 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.0279 0.9416 0.4070 C 0 0 0 0 0 0 -1.1545 1.5987 0.9386 C 0 0 0 0 0 0 -1.2056 3.0061 0.9614 C 0 0 0 0 0 0 -0.1286 3.7603 0.4518 C 0 0 0 0 0 0 -0.1758 5.1689 0.4715 C 0 0 0 0 0 0 0.9034 5.9084 -0.0487 C 0 0 0 0 0 0 2.0348 5.2590 -0.5779 C 0 0 0 0 0 0 2.0859 3.8508 -0.5961 C 0 0 0 0 0 0 1.0065 3.0990 -0.0845 C 0 0 0 0 0 0 1.0509 1.6897 -0.1036 C 0 0 0 0 0 0 0.8430 7.6981 -0.0474 S 0 0 0 0 0 0 -0.4393 8.1676 0.4964 O 0 0 0 0 0 0 2.1220 8.2230 0.4493 O 0 0 0 0 0 0 0.8329 8.1375 -1.7147 N 0 0 0 0 0 0 -0.1671 7.8845 -2.6593 C 0 0 0 0 0 0 -0.2961 8.4294 -3.9308 C 0 0 0 0 0 0 -1.4015 7.8564 -4.6293 C 0 0 0 0 0 0 -2.0999 6.9629 -3.9057 C 0 0 0 0 0 0 -1.4644 6.7409 -2.3134 S 0 0 0 0 0 0 -3.2624 6.3689 -4.5901 C 0 0 0 0 0 0 -3.2902 7.1544 -5.9279 C 0 0 0 0 0 0 -1.9989 8.0230 -5.9841 C 0 0 0 0 0 0 0.5950 9.4611 -4.5417 C 0 0 0 0 0 0 0.9061 9.4712 -5.7272 O 0 0 0 0 0 0 0.9799 10.4370 -3.7263 N 0 0 0 0 0 0 0.0092 -0.1381 0.3910 H 0 0 0 0 0 0 -1.9807 1.0229 1.3300 H 0 0 0 0 0 0 -2.0740 3.5015 1.3714 H 0 0 0 0 0 0 -1.0324 5.6913 0.8722 H 0 0 0 0 0 0 2.8534 5.8472 -0.9656 H 0 0 0 0 0 0 2.9539 3.3530 -1.0036 H 0 0 0 0 0 0 1.9103 1.1757 -0.5091 H 0 0 0 0 0 0 1.6963 8.5624 -2.0125 H 0 0 0 0 0 0 -3.1055 5.3023 -4.7544 H 0 0 0 0 0 0 -4.1790 6.5029 -4.0146 H 0 0 0 0 0 0 -3.3795 6.4946 -6.7913 H 0 0 0 0 0 0 -4.1608 7.8114 -5.9363 H 0 0 0 0 0 0 -1.3150 7.6611 -6.7528 H 0 0 0 0 0 0 -2.2239 9.0672 -6.2035 H 0 0 0 0 0 0 0.6396 10.4485 -2.7759 H 0 0 0 0 0 0 1.5389 11.1840 -4.1049 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 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 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03375427 > 0.2092 > 0.000100371 > 1 > ZINC03375427-1286 $$$$ ZINC03378050 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.4120 5.1599 -3.0795 C 0 0 0 0 0 0 -1.6330 4.1405 -1.9704 C 0 0 0 0 0 0 -2.7360 3.6146 -1.8505 O 0 0 0 0 0 0 -0.5774 3.9062 -1.1721 N 0 0 0 0 0 0 -0.4711 3.0098 -0.0731 C 0 0 0 0 0 0 0.5315 3.2703 0.8839 C 0 0 0 0 0 0 0.7043 2.4110 1.9847 C 0 0 0 0 0 0 -0.1159 1.2772 2.1353 C 0 0 0 0 0 0 -1.1176 0.9912 1.1764 C 0 0 0 0 0 0 -1.2821 1.8591 0.0779 C 0 0 0 0 0 0 -1.9564 -0.0981 1.2352 O 0 0 0 0 0 0 -1.8700 -0.9689 2.3621 C 0 0 0 0 0 0 -2.9277 -2.0686 2.2367 C 0 0 0 0 0 0 -3.1408 -2.8126 3.1927 O 0 0 0 0 0 0 -3.5567 -2.1318 1.0516 N 0 0 0 0 0 0 -4.5434 -2.9582 0.6110 C 0 0 0 0 0 0 -5.1923 -2.8568 -0.6065 C 0 0 0 0 0 0 -6.1664 -3.8860 -0.8111 C 0 0 0 0 0 0 -6.2792 -4.7433 0.2489 C 0 0 0 0 0 0 -5.1765 -4.3207 1.5219 S 0 0 0 0 0 0 -4.8830 -1.8056 -1.6262 C 0 0 0 0 0 0 -3.7783 -1.2881 -1.7506 O 0 0 0 0 0 0 -5.9133 -1.3950 -2.3558 N 0 0 0 0 0 0 -1.1827 6.1392 -2.6598 H 0 0 0 0 0 0 -0.5925 4.8503 -3.7279 H 0 0 0 0 0 0 -2.3102 5.2547 -3.6906 H 0 0 0 0 0 0 0.2319 4.4786 -1.3470 H 0 0 0 0 0 0 1.1717 4.1352 0.7884 H 0 0 0 0 0 0 1.4695 2.6212 2.7175 H 0 0 0 0 0 0 0.0470 0.6403 2.9914 H 0 0 0 0 0 0 -2.0416 1.6143 -0.6504 H 0 0 0 0 0 0 -0.8860 -1.4366 2.4145 H 0 0 0 0 0 0 -2.0455 -0.4198 3.2884 H 0 0 0 0 0 0 -3.2384 -1.4326 0.3878 H 0 0 0 0 0 0 -6.7396 -3.9668 -1.7229 H 0 0 0 0 0 0 -6.9265 -5.6006 0.3649 H 0 0 0 0 0 0 -6.8319 -1.7671 -2.1870 H 0 0 0 0 0 0 -5.7494 -0.6509 -3.0148 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03378050 > -13.6039 > 0.000108569 > 1 > ZINC03378050-1287 $$$$ ZINC03380464 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.2830 4.4664 0.8125 C 0 0 0 0 0 0 6.7106 3.1572 0.1719 C 0 0 0 0 0 0 7.6870 3.1826 -0.8472 C 0 0 0 0 0 0 8.0992 1.9906 -1.4714 C 0 0 0 0 0 0 7.5349 0.7627 -1.0820 C 0 0 0 0 0 0 6.5624 0.7286 -0.0654 C 0 0 0 0 0 0 6.1477 1.9180 0.5719 C 0 0 0 0 0 0 5.0951 1.8303 1.6652 C 0 0 0 0 0 0 3.4470 2.0553 0.9414 S 0 0 0 0 0 0 2.4251 1.8999 2.4444 C 0 0 0 0 0 0 0.9178 2.0455 2.2184 C 0 0 0 0 0 0 0.1593 1.8832 3.1712 O 0 0 0 0 0 0 0.5257 2.3378 0.9663 N 0 0 0 0 0 0 -0.7779 2.5305 0.4350 C 0 0 0 0 0 0 -1.9257 2.7669 1.2290 C 0 0 0 0 0 0 -3.1829 2.9618 0.6238 C 0 0 0 0 0 0 -3.3162 2.9204 -0.7826 C 0 0 0 0 0 0 -2.1668 2.7122 -1.5729 C 0 0 0 0 0 0 -0.9092 2.5171 -0.9694 C 0 0 0 0 0 0 -4.6459 3.1368 -1.4432 C 0 0 0 0 0 0 -4.7497 3.6562 -2.5476 O 0 0 0 0 0 0 -5.7030 2.6644 -0.7959 N 0 0 0 0 0 0 6.6106 4.5082 1.8513 H 0 0 0 0 0 0 6.7130 5.3222 0.2916 H 0 0 0 0 0 0 5.1986 4.5744 0.7822 H 0 0 0 0 0 0 8.1247 4.1194 -1.1605 H 0 0 0 0 0 0 8.8451 2.0195 -2.2523 H 0 0 0 0 0 0 7.8459 -0.1525 -1.5645 H 0 0 0 0 0 0 6.1305 -0.2191 0.2218 H 0 0 0 0 0 0 5.2727 2.5761 2.4396 H 0 0 0 0 0 0 5.1468 0.8556 2.1518 H 0 0 0 0 0 0 2.7360 2.6554 3.1663 H 0 0 0 0 0 0 2.6101 0.9271 2.9007 H 0 0 0 0 0 0 1.2912 2.3808 0.3069 H 0 0 0 0 0 0 -1.8659 2.8169 2.3057 H 0 0 0 0 0 0 -4.0384 3.1593 1.2523 H 0 0 0 0 0 0 -2.2530 2.7014 -2.6507 H 0 0 0 0 0 0 -0.0468 2.3550 -1.5998 H 0 0 0 0 0 0 -5.5773 2.1815 0.0773 H 0 0 0 0 0 0 -6.6053 2.7662 -1.2297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03380464 > -21.1416 > 0.000114282 > 1 > ZINC03380464-1288 $$$$ ZINC03384831 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.9331 1.0810 3.2385 C 0 0 0 0 0 0 2.1434 0.3624 2.1973 C 0 0 0 0 0 0 0.8325 0.5637 1.8458 C 0 0 0 0 0 0 0.3913 -0.3047 0.8034 C 0 0 0 0 0 0 1.3709 -1.1600 0.3702 C 0 0 0 0 0 0 2.8654 -0.9092 1.2446 S 0 0 0 0 0 0 1.2895 -2.1817 -0.6720 C 0 0 0 0 0 0 0.2594 -2.3921 -1.3108 O 0 0 0 0 0 0 2.4375 -2.8491 -0.8486 O 0 0 0 0 0 0 2.5132 -3.8773 -1.8313 C 0 0 0 0 0 0 3.9200 -4.4828 -1.8446 C 0 0 0 0 0 0 4.2009 -5.3222 -2.6972 O 0 0 0 0 0 0 4.7720 -4.0342 -0.9046 N 0 0 0 0 0 0 6.1265 -4.3797 -0.6533 C 0 0 0 0 0 0 6.7513 -5.5419 -1.1653 C 0 0 0 0 0 0 8.0974 -5.8212 -0.8571 C 0 0 0 0 0 0 8.8424 -4.9440 -0.0367 C 0 0 0 0 0 0 8.2098 -3.8009 0.4944 C 0 0 0 0 0 0 6.8642 -3.5202 0.1877 C 0 0 0 0 0 0 10.2733 -5.2328 0.3107 C 0 0 0 0 0 0 10.7693 -4.8844 1.3751 O 0 0 0 0 0 0 10.9963 -5.8220 -0.6325 N 0 0 0 0 0 0 3.3082 0.3843 3.9885 H 0 0 0 0 0 0 3.7882 1.5894 2.7926 H 0 0 0 0 0 0 2.3261 1.8290 3.7489 H 0 0 0 0 0 0 0.1780 1.2970 2.2952 H 0 0 0 0 0 0 -0.6145 -0.2772 0.4086 H 0 0 0 0 0 0 1.7908 -4.6672 -1.6177 H 0 0 0 0 0 0 2.2902 -3.4780 -2.8224 H 0 0 0 0 0 0 4.3796 -3.3056 -0.3261 H 0 0 0 0 0 0 6.2152 -6.2434 -1.7866 H 0 0 0 0 0 0 8.5436 -6.7247 -1.2450 H 0 0 0 0 0 0 8.7638 -3.1351 1.1417 H 0 0 0 0 0 0 6.4078 -2.6346 0.6057 H 0 0 0 0 0 0 10.5778 -6.0344 -1.5220 H 0 0 0 0 0 0 11.9680 -5.9996 -0.4393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03384831 > -36.2646 > 0.000122628 > 1 > ZINC03384831-1289 $$$$ ZINC03385737 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.0674 -2.8953 -1.1321 C 0 0 0 0 0 0 -0.0860 -2.8627 0.0534 C 0 0 1 0 0 0 -0.6038 -2.5217 0.9513 H 0 0 0 0 0 0 0.4526 -4.2720 0.3382 C 0 0 0 0 0 0 1.6146 -4.5419 0.0320 O 0 0 0 0 0 0 -0.4096 -5.1239 0.9104 N 0 0 0 0 0 0 -0.2498 -6.4846 1.2840 C 0 0 0 0 0 0 0.9959 -7.1561 1.3322 C 0 0 0 0 0 0 1.0714 -8.5122 1.7211 C 0 0 0 0 0 0 -0.1203 -9.1874 2.0666 C 0 0 0 0 0 0 -1.3608 -8.5233 2.0307 C 0 0 0 0 0 0 -1.4353 -7.1641 1.6417 C 0 0 0 0 0 0 -2.6117 -6.4425 1.5870 O 0 0 0 0 0 0 -3.8235 -7.1049 1.9206 C 0 0 0 0 0 0 2.3716 -9.2123 1.7700 N 0 3 0 0 0 0 2.3758 -10.3974 2.0889 O 0 0 0 0 0 0 3.3859 -8.5808 1.4945 O 0 5 0 0 0 0 1.0142 -1.9501 -0.2131 N 0 0 0 0 0 0 1.0584 -0.6049 -0.1769 C 0 0 0 0 0 0 -0.0884 0.1712 0.1451 C 0 0 0 0 0 0 -0.0223 1.5826 0.1809 C 0 0 0 0 0 0 1.2093 2.1880 -0.1099 C 0 0 0 0 0 0 2.3259 1.4417 -0.4214 C 0 0 0 0 0 0 2.2862 0.0387 -0.4636 C 0 0 0 0 0 0 3.3750 2.2706 -0.6569 O 0 0 0 0 0 0 2.8811 3.5740 -0.4833 C 0 0 0 0 0 0 1.5206 3.5082 -0.1396 O 0 0 0 0 0 0 -0.5762 -3.2507 -2.0392 H 0 0 0 0 0 0 -1.9132 -3.5553 -0.9365 H 0 0 0 0 0 0 -1.4725 -1.9070 -1.3474 H 0 0 0 0 0 0 -1.3442 -4.7704 1.0500 H 0 0 0 0 0 0 1.9130 -6.6469 1.0787 H 0 0 0 0 0 0 -0.0843 -10.2250 2.3669 H 0 0 0 0 0 0 -2.2408 -9.0825 2.3089 H 0 0 0 0 0 0 -4.6546 -6.4070 1.8198 H 0 0 0 0 0 0 -4.0167 -7.9447 1.2517 H 0 0 0 0 0 0 -3.8143 -7.4582 2.9526 H 0 0 0 0 0 0 1.8818 -2.4675 -0.3363 H 0 0 0 0 0 0 -1.0303 -0.3048 0.3687 H 0 0 0 0 0 0 -0.8889 2.1785 0.4240 H 0 0 0 0 0 0 3.1759 -0.5205 -0.7113 H 0 0 0 0 0 0 2.9976 4.1358 -1.4109 H 0 0 0 0 0 0 3.4361 4.0725 0.3124 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03385737 > 2_S_18_4_1_3 > 3.53659 > 0.000133853 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03385737-1290 $$$$ ZINC03388109 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.9131 3.6038 -2.1518 C 0 0 0 0 0 0 -2.0385 2.9094 -1.1288 C 0 0 0 0 0 0 -2.5886 1.9380 -0.2693 C 0 0 0 0 0 0 -1.7734 1.2903 0.6796 C 0 0 0 0 0 0 -0.3984 1.6022 0.7825 C 0 0 0 0 0 0 0.1451 2.5800 -0.0852 C 0 0 0 0 0 0 -0.6689 3.2268 -1.0352 C 0 0 0 0 0 0 0.4348 0.8961 1.7978 C 0 0 0 0 0 0 -0.0134 0.0602 2.5839 O 0 0 0 0 0 0 1.7278 1.2602 1.7665 O 0 0 0 0 0 0 2.6386 0.6821 2.6969 C 0 0 0 0 0 0 4.0538 1.2147 2.4583 C 0 0 0 0 0 0 4.9008 1.0609 3.3358 O 0 0 0 0 0 0 4.2835 1.7982 1.2680 N 0 0 0 0 0 0 5.4136 2.3757 0.7747 C 0 0 0 0 0 0 5.6062 2.7900 -0.5318 C 0 0 0 0 0 0 6.8787 3.4134 -0.7413 C 0 0 0 0 0 0 7.6589 3.4443 0.3814 C 0 0 0 0 0 0 6.8433 2.7276 1.7351 S 0 0 0 0 0 0 4.5790 2.6422 -1.6105 C 0 0 0 0 0 0 3.3740 2.5767 -1.3913 O 0 0 0 0 0 0 5.0550 2.5018 -2.8420 N 0 0 0 0 0 0 -2.9226 3.0382 -3.0836 H 0 0 0 0 0 0 -3.9385 3.6912 -1.7914 H 0 0 0 0 0 0 -2.5443 4.6081 -2.3621 H 0 0 0 0 0 0 -3.6369 1.6839 -0.3328 H 0 0 0 0 0 0 -2.2106 0.5474 1.3322 H 0 0 0 0 0 0 1.1903 2.8475 -0.0363 H 0 0 0 0 0 0 -0.2327 3.9670 -1.6906 H 0 0 0 0 0 0 2.3384 0.9187 3.7195 H 0 0 0 0 0 0 2.6551 -0.4046 2.5966 H 0 0 0 0 0 0 3.4806 1.8182 0.6495 H 0 0 0 0 0 0 7.1753 3.8211 -1.6963 H 0 0 0 0 0 0 8.6529 3.8490 0.5092 H 0 0 0 0 0 0 6.0482 2.4807 -2.9996 H 0 0 0 0 0 0 4.3940 2.3648 -3.5894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03388109 > -22.1495 > 0.000146129 > 1 > ZINC03388109-1291 $$$$ ZINC03394618 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.8874 0.2896 -0.8969 C 0 0 0 0 0 0 -1.0347 1.5784 -0.0998 C 0 0 0 0 0 0 -1.8172 1.6126 0.8453 O 0 0 0 0 0 0 -0.2876 2.6145 -0.5184 N 0 0 0 0 0 0 -0.1976 3.9283 0.0177 C 0 0 0 0 0 0 -0.5457 4.2569 1.3490 C 0 0 0 0 0 0 -0.4088 5.5772 1.8186 C 0 0 0 0 0 0 0.0909 6.5920 0.9693 C 0 0 0 0 0 0 0.4372 6.2624 -0.3574 C 0 0 0 0 0 0 0.3031 4.9415 -0.8258 C 0 0 0 0 0 0 0.2369 7.9492 1.3633 N 0 0 0 0 0 0 0.3035 8.4861 2.5954 C 0 0 0 0 0 0 0.2556 7.8429 3.6406 O 0 0 0 0 0 0 0.4567 10.0068 2.6586 C 0 0 0 0 0 0 1.1135 10.4700 1.4817 O 0 0 0 0 0 0 1.2885 11.7915 1.2939 C 0 0 0 0 0 0 0.8738 12.6356 2.0867 O 0 0 0 0 0 0 2.0217 12.0949 0.0270 C 0 0 0 0 0 0 2.7240 11.0727 -0.6625 C 0 0 0 0 0 0 3.4216 11.3522 -1.8539 C 0 0 0 0 0 0 3.4279 12.6583 -2.3745 C 0 0 0 0 0 0 2.7367 13.6816 -1.7007 C 0 0 0 0 0 0 2.0377 13.4082 -0.5087 C 0 0 0 0 0 0 1.3780 14.4267 0.0927 F 0 0 0 0 0 0 -1.5050 -0.4968 -0.4617 H 0 0 0 0 0 0 -1.2057 0.4382 -1.9286 H 0 0 0 0 0 0 0.1480 -0.0507 -0.8898 H 0 0 0 0 0 0 0.2474 2.4472 -1.3544 H 0 0 0 0 0 0 -0.9174 3.5102 2.0350 H 0 0 0 0 0 0 -0.7015 5.7844 2.8370 H 0 0 0 0 0 0 0.8155 7.0188 -1.0292 H 0 0 0 0 0 0 0.5811 4.7176 -1.8451 H 0 0 0 0 0 0 0.3681 8.6203 0.6226 H 0 0 0 0 0 0 -0.5350 10.4527 2.7543 H 0 0 0 0 0 0 1.0324 10.2768 3.5460 H 0 0 0 0 0 0 2.7496 10.0627 -0.2803 H 0 0 0 0 0 0 3.9570 10.5651 -2.3662 H 0 0 0 0 0 0 3.9631 12.8776 -3.2873 H 0 0 0 0 0 0 2.7373 14.6868 -2.0961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03394618 > -6.0711 > 0.000147029 > 1 > ZINC03394618-1292 $$$$ ZINC03398403 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2004 1.5790 2.4091 C 0 0 0 0 0 0 0.7536 1.9228 1.4332 C 0 0 0 0 0 0 0.7098 1.3192 0.1609 C 0 0 0 0 0 0 -0.2870 0.3658 -0.1509 C 0 0 0 0 0 0 -1.2433 0.0301 0.8383 C 0 0 0 0 0 0 -1.1984 0.6325 2.1109 C 0 0 0 0 0 0 -0.3027 -0.2545 -1.5071 C 0 0 0 0 0 0 0.4969 0.0368 -2.3978 O 0 0 0 0 0 0 -1.2754 -1.1685 -1.6589 O 0 0 0 0 0 0 -1.4245 -1.8285 -2.9127 C 0 0 0 0 0 0 -2.5652 -2.8473 -2.8457 C 0 0 0 0 0 0 -3.0260 -3.2910 -3.8953 O 0 0 0 0 0 0 -2.9690 -3.2168 -1.6169 N 0 0 0 0 0 0 -3.9577 -4.0725 -1.2355 C 0 0 0 0 0 0 -4.1663 -4.5366 0.0585 C 0 0 0 0 0 0 -5.3219 -5.3798 0.1425 C 0 0 0 0 0 0 -5.9398 -5.5667 -1.0373 C 0 0 0 0 0 0 -5.1833 -4.7180 -2.3373 S 0 0 0 0 0 0 -7.1480 -6.4095 -0.9979 C 0 0 0 0 0 0 -7.3375 -6.6278 0.5243 C 0 0 0 0 0 0 -6.0520 -6.1020 1.2265 C 0 0 0 0 0 0 -3.3055 -4.1568 1.2226 C 0 0 0 0 0 0 -2.6769 -3.1051 1.2827 O 0 0 0 0 0 0 -3.1842 -5.0756 2.1721 N 0 0 0 0 0 0 -0.1671 2.0410 3.3851 H 0 0 0 0 0 0 1.5203 2.6498 1.6592 H 0 0 0 0 0 0 1.4491 1.5921 -0.5796 H 0 0 0 0 0 0 -2.0219 -0.6910 0.6372 H 0 0 0 0 0 0 -1.9325 0.3653 2.8573 H 0 0 0 0 0 0 -1.6416 -1.1041 -3.6999 H 0 0 0 0 0 0 -0.5065 -2.3525 -3.1847 H 0 0 0 0 0 0 -2.4604 -2.7763 -0.8587 H 0 0 0 0 0 0 -8.0035 -5.9109 -1.4550 H 0 0 0 0 0 0 -6.9720 -7.3504 -1.5204 H 0 0 0 0 0 0 -8.1862 -6.0283 0.8565 H 0 0 0 0 0 0 -7.5621 -7.6650 0.7749 H 0 0 0 0 0 0 -6.2940 -5.4468 2.0644 H 0 0 0 0 0 0 -5.4604 -6.9354 1.6053 H 0 0 0 0 0 0 -3.6526 -5.9593 2.0677 H 0 0 0 0 0 0 -2.5819 -4.8752 2.9538 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 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 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03398403 > 0.255018 > 0.000172018 > 1 > ZINC03398403-1293 $$$$ ZINC03398506 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.3514 -2.6237 2.3605 C 0 0 0 0 0 0 -6.0038 -1.4250 1.9682 O 0 0 0 0 0 0 -5.3407 -0.5765 1.1082 C 0 0 0 0 0 0 -4.0409 -0.8080 0.6077 C 0 0 0 0 0 0 -3.4459 0.1177 -0.2664 C 0 0 0 0 0 0 -4.1208 1.2980 -0.6638 C 0 0 0 0 0 0 -5.4310 1.5409 -0.1639 C 0 0 0 0 0 0 -6.0173 0.5932 0.7162 C 0 0 0 0 0 0 -6.0824 2.7019 -0.5331 O 0 0 0 0 0 0 -7.4265 2.9016 -0.1209 C 0 0 0 0 0 0 -3.4393 2.2500 -1.6025 C 0 0 0 0 0 0 -4.0110 3.0978 -2.2886 O 0 0 0 0 0 0 -2.1028 2.0839 -1.6253 O 0 0 0 0 0 0 -1.3067 2.9112 -2.4695 C 0 0 0 0 0 0 0.1796 2.5903 -2.2860 C 0 0 0 0 0 0 0.9984 3.1425 -3.0178 O 0 0 0 0 0 0 0.4932 1.7243 -1.3048 N 0 0 0 0 0 0 1.7028 1.2381 -0.9111 C 0 0 0 0 0 0 1.9363 0.4611 0.2101 C 0 0 0 0 0 0 3.3051 0.0603 0.3414 C 0 0 0 0 0 0 4.1109 0.5506 -0.6486 C 0 0 0 0 0 0 3.2062 1.5021 -1.7833 S 0 0 0 0 0 0 0.8678 0.0426 1.1703 C 0 0 0 0 0 0 -0.3098 -0.0921 0.8546 O 0 0 0 0 0 0 1.2565 -0.1038 2.4313 N 0 0 0 0 0 0 -4.4278 -2.4156 2.9024 H 0 0 0 0 0 0 -6.0043 -3.1871 3.0270 H 0 0 0 0 0 0 -5.1317 -3.2579 1.5006 H 0 0 0 0 0 0 -3.4740 -1.6863 0.8759 H 0 0 0 0 0 0 -2.4545 -0.1039 -0.6331 H 0 0 0 0 0 0 -7.0052 0.7408 1.1225 H 0 0 0 0 0 0 -7.5025 2.9860 0.9639 H 0 0 0 0 0 0 -7.7967 3.8329 -0.5491 H 0 0 0 0 0 0 -8.0761 2.0981 -0.4707 H 0 0 0 0 0 0 -1.4650 3.9657 -2.2361 H 0 0 0 0 0 0 -1.5753 2.7567 -3.5160 H 0 0 0 0 0 0 -0.3058 1.3792 -0.7852 H 0 0 0 0 0 0 3.6492 -0.5742 1.1448 H 0 0 0 0 0 0 5.1723 0.4090 -0.7958 H 0 0 0 0 0 0 2.2103 0.0856 2.6889 H 0 0 0 0 0 0 0.5585 -0.3466 3.1154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03398506 > -7.11086 > 0.000120688 > 1 > ZINC03398506-1294 $$$$ ZINC03399027 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.2928 8.5941 -2.2970 C 0 0 0 0 0 0 -0.6744 7.8540 -1.1016 C 0 0 0 0 0 0 -1.2658 8.3650 0.2220 C 0 0 0 0 0 0 -0.8402 6.3319 -1.2441 C 0 0 0 0 0 0 -0.1048 5.6898 -0.2119 O 0 0 0 0 0 0 -0.1484 4.3152 -0.1343 C 0 0 0 0 0 0 0.5574 3.7158 0.9269 C 0 0 0 0 0 0 0.5684 2.3168 1.0882 C 0 0 0 0 0 0 -0.1431 1.4890 0.1943 C 0 0 0 0 0 0 -0.8298 2.0833 -0.8894 C 0 0 0 0 0 0 -0.8410 3.4834 -1.0485 C 0 0 0 0 0 0 -0.0937 -0.0107 0.3606 C 0 0 0 0 0 0 1.0195 -0.5113 0.5371 O 0 0 0 0 0 0 -1.2459 -0.7298 0.3264 N 0 0 0 0 0 0 -1.2923 -2.0462 -0.0277 C 0 0 0 0 0 0 -0.4046 -2.7947 -0.4388 O 0 0 0 0 0 0 -2.7066 -2.4724 0.1012 C 0 0 0 0 0 0 -3.3077 -3.7161 -0.1520 C 0 0 0 0 0 0 -4.7039 -3.8095 0.0638 C 0 0 0 0 0 0 -5.4472 -2.6859 0.5164 C 0 0 0 0 0 0 -4.8076 -1.4473 0.7599 C 0 0 0 0 0 0 -3.4235 -1.3923 0.5329 C 0 0 0 0 0 0 -2.4764 -0.2670 0.6942 C 0 0 0 0 0 0 -2.8170 0.8342 1.1274 O 0 0 0 0 0 0 -6.7655 -2.7976 0.7141 N 0 0 0 0 0 0 -2.3666 8.4152 -2.3632 H 0 0 0 0 0 0 -1.1393 9.6706 -2.2158 H 0 0 0 0 0 0 -0.8430 8.2703 -3.2362 H 0 0 0 0 0 0 0.3950 8.0711 -1.0970 H 0 0 0 0 0 0 -0.7928 7.8799 1.0767 H 0 0 0 0 0 0 -1.1166 9.4391 0.3335 H 0 0 0 0 0 0 -2.3365 8.1676 0.2821 H 0 0 0 0 0 0 -0.4609 6.0100 -2.2154 H 0 0 0 0 0 0 -1.8968 6.0643 -1.1869 H 0 0 0 0 0 0 1.0991 4.3397 1.6229 H 0 0 0 0 0 0 1.1262 1.8775 1.9034 H 0 0 0 0 0 0 -1.3548 1.4692 -1.6062 H 0 0 0 0 0 0 -1.3856 3.8954 -1.8840 H 0 0 0 0 0 0 -2.7263 -4.5601 -0.4960 H 0 0 0 0 0 0 -5.1993 -4.7518 -0.1217 H 0 0 0 0 0 0 -5.3443 -0.5744 1.1045 H 0 0 0 0 0 0 -7.3097 -2.0396 1.1011 H 0 0 0 0 0 0 -7.2423 -3.6826 0.6159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03399027 > 15.0457 > 4.84263e-05 > 1 > ZINC03399027-1295 $$$$ ZINC03399998 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -1.2131 -4.3980 0.1877 C 0 0 0 0 0 0 -1.8684 -3.3651 -0.6116 N 0 0 0 0 0 0 -2.8902 -3.8704 -1.5254 C 0 0 0 0 0 0 -1.5584 -2.0456 -0.5083 C 0 0 0 0 0 0 -1.9772 -1.1224 -1.4953 C 0 0 0 0 0 0 -1.6565 0.2433 -1.3883 C 0 0 0 0 0 0 -0.9115 0.7109 -0.2915 C 0 0 0 0 0 0 -0.4775 -0.1896 0.7084 C 0 0 0 0 0 0 -0.8080 -1.5587 0.5884 C 0 0 0 0 0 0 0.3152 0.2621 1.8857 C 0 0 0 0 0 0 0.6819 -0.4896 2.7899 O 0 0 0 0 0 0 0.5966 1.5752 1.8595 O 0 0 0 0 0 0 1.3327 2.1543 2.9331 C 0 0 0 0 0 0 1.5758 3.6425 2.6694 C 0 0 0 0 0 0 1.9198 4.3622 3.6045 O 0 0 0 0 0 0 1.4216 4.0597 1.3997 N 0 0 0 0 0 0 1.5460 5.3035 0.8599 C 0 0 0 0 0 0 1.5335 5.6032 -0.4912 C 0 0 0 0 0 0 1.6296 7.0078 -0.7554 C 0 0 0 0 0 0 1.7476 7.7657 0.3767 C 0 0 0 0 0 0 1.7218 6.7768 1.8024 S 0 0 0 0 0 0 1.3927 4.5743 -1.5694 C 0 0 0 0 0 0 0.8464 3.4890 -1.4001 O 0 0 0 0 0 0 1.9741 4.8703 -2.7258 N 0 0 0 0 0 0 -0.1361 -4.2294 0.2314 H 0 0 0 0 0 0 -1.6031 -4.3966 1.2063 H 0 0 0 0 0 0 -1.3620 -5.3950 -0.2285 H 0 0 0 0 0 0 -2.5083 -3.8977 -2.5466 H 0 0 0 0 0 0 -3.2152 -4.8772 -1.2602 H 0 0 0 0 0 0 -3.7765 -3.2347 -1.5051 H 0 0 0 0 0 0 -2.5419 -1.4464 -2.3555 H 0 0 0 0 0 0 -1.9806 0.9352 -2.1517 H 0 0 0 0 0 0 -0.6813 1.7648 -0.2334 H 0 0 0 0 0 0 -0.4814 -2.2343 1.3647 H 0 0 0 0 0 0 0.7856 2.0442 3.8713 H 0 0 0 0 0 0 2.2991 1.6605 3.0500 H 0 0 0 0 0 0 1.1578 3.3292 0.7483 H 0 0 0 0 0 0 1.6024 7.4136 -1.7558 H 0 0 0 0 0 0 1.8368 8.8386 0.4718 H 0 0 0 0 0 0 2.4843 5.7310 -2.8281 H 0 0 0 0 0 0 1.9301 4.1866 -3.4640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03399998 > -27.8524 > 6.98775e-05 > 1 > ZINC03399998-1296 $$$$ ZINC03400580 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.6235 3.2680 -1.4014 C 0 0 0 0 0 0 -3.2847 3.7309 -1.0438 N 0 0 0 0 0 0 -2.9818 5.0925 -1.4780 C 0 0 0 0 0 0 -2.3971 2.9617 -0.3593 C 0 0 0 0 0 0 -2.8137 1.7844 0.3058 C 0 0 0 0 0 0 -1.8937 0.9871 1.0149 C 0 0 0 0 0 0 -0.5291 1.3425 1.0793 C 0 0 0 0 0 0 -0.1077 2.5196 0.4193 C 0 0 0 0 0 0 -1.0289 3.3150 -0.2897 C 0 0 0 0 0 0 0.4193 0.4747 1.8355 C 0 0 0 0 0 0 0.0741 -0.5348 2.4509 O 0 0 0 0 0 0 1.6909 0.9024 1.7718 O 0 0 0 0 0 0 2.7066 0.1815 2.4636 C 0 0 0 0 0 0 4.0768 0.8145 2.2079 C 0 0 0 0 0 0 5.0149 0.5148 2.9435 O 0 0 0 0 0 0 4.1659 1.6484 1.1560 N 0 0 0 0 0 0 5.2239 2.3666 0.6882 C 0 0 0 0 0 0 5.2602 3.0691 -0.5038 C 0 0 0 0 0 0 6.4913 3.7739 -0.7027 C 0 0 0 0 0 0 7.3938 3.5846 0.3072 C 0 0 0 0 0 0 6.7484 2.5518 1.5434 S 0 0 0 0 0 0 4.1187 3.1247 -1.4706 C 0 0 0 0 0 0 2.9479 2.9612 -1.1430 O 0 0 0 0 0 0 4.4523 3.2846 -2.7457 N 0 0 0 0 0 0 -5.2811 3.2957 -0.5316 H 0 0 0 0 0 0 -5.0740 3.8801 -2.1836 H 0 0 0 0 0 0 -4.5919 2.2444 -1.7772 H 0 0 0 0 0 0 -2.3314 5.0774 -2.3534 H 0 0 0 0 0 0 -3.8823 5.6507 -1.7369 H 0 0 0 0 0 0 -2.4798 5.6488 -0.6851 H 0 0 0 0 0 0 -3.8475 1.4759 0.2934 H 0 0 0 0 0 0 -2.2452 0.0949 1.5138 H 0 0 0 0 0 0 0.9258 2.8307 0.4437 H 0 0 0 0 0 0 -0.6556 4.1967 -0.7872 H 0 0 0 0 0 0 2.5088 0.1832 3.5372 H 0 0 0 0 0 0 2.7376 -0.8578 2.1314 H 0 0 0 0 0 0 3.3006 1.7668 0.6413 H 0 0 0 0 0 0 6.6711 4.3959 -1.5669 H 0 0 0 0 0 0 8.3898 3.9900 0.4153 H 0 0 0 0 0 0 5.4209 3.3414 -3.0106 H 0 0 0 0 0 0 3.7121 3.2917 -3.4288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03400580 > -20.8983 > 9.086e-05 > 1 > ZINC03400580-1297 $$$$ ZINC03401099 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -2.6299 -1.6877 1.2975 C 0 0 0 0 0 0 -3.6107 -0.6146 0.8733 C 0 0 0 0 0 0 -4.8022 -0.4102 1.5893 C 0 0 0 0 0 0 -5.6970 0.5936 1.1827 C 0 0 0 0 0 0 -5.4168 1.4082 0.0630 C 0 0 0 0 0 0 -4.2087 1.2124 -0.6735 C 0 0 0 0 0 0 -3.3240 0.1890 -0.2460 C 0 0 0 0 0 0 -3.8392 2.0346 -1.8780 C 0 0 0 0 0 0 -4.6119 2.7764 -2.4860 O 0 0 0 0 0 0 -2.5495 1.8894 -2.2385 O 0 0 0 0 0 0 -2.0539 2.6004 -3.3693 C 0 0 0 0 0 0 -0.5647 2.3117 -3.5792 C 0 0 0 0 0 0 -0.0180 2.7482 -4.5899 O 0 0 0 0 0 0 0.0608 1.6096 -2.6160 N 0 0 0 0 0 0 1.3552 1.1925 -2.5346 C 0 0 0 0 0 0 1.9608 0.6379 -1.4205 C 0 0 0 0 0 0 3.3206 0.2521 -1.6521 C 0 0 0 0 0 0 3.7567 0.5355 -2.9166 C 0 0 0 0 0 0 2.5013 1.2656 -3.8662 S 0 0 0 0 0 0 1.2641 0.4210 -0.1148 C 0 0 0 0 0 0 0.0559 0.2385 -0.0164 O 0 0 0 0 0 0 2.0296 0.5150 0.9660 N 0 0 0 0 0 0 -6.4399 2.4784 -0.2928 C 0 0 0 0 0 0 -2.3289 -2.2883 0.4387 H 0 0 0 0 0 0 -1.7365 -1.2298 1.7226 H 0 0 0 0 0 0 -3.0641 -2.3541 2.0430 H 0 0 0 0 0 0 -5.0364 -1.0185 2.4509 H 0 0 0 0 0 0 -6.6083 0.7363 1.7452 H 0 0 0 0 0 0 -2.4033 -0.0032 -0.7767 H 0 0 0 0 0 0 -2.1827 3.6757 -3.2337 H 0 0 0 0 0 0 -2.5984 2.3100 -4.2696 H 0 0 0 0 0 0 -0.5313 1.3529 -1.8342 H 0 0 0 0 0 0 3.9256 -0.2232 -0.8942 H 0 0 0 0 0 0 4.7260 0.3550 -3.3595 H 0 0 0 0 0 0 3.0053 0.7416 0.8735 H 0 0 0 0 0 0 1.5890 0.4142 1.8659 H 0 0 0 0 0 0 -6.8857 2.2735 -1.2666 H 0 0 0 0 0 0 -7.2492 2.5206 0.4362 H 0 0 0 0 0 0 -5.9753 3.4645 -0.3208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03401099 > -16.3094 > 6.06436e-05 > 1 > ZINC03401099-1298 $$$$ ZINC03403272 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -4.1288 5.6700 -2.2881 C 0 0 0 0 0 0 -2.9088 5.0244 -1.6290 C 0 0 0 0 0 0 -3.3221 3.8131 -1.0142 O 0 0 0 0 0 0 -2.3770 3.0629 -0.3488 C 0 0 0 0 0 0 -2.8203 1.8738 0.2610 C 0 0 0 0 0 0 -1.9245 1.0430 0.9619 C 0 0 0 0 0 0 -0.5584 1.3859 1.0676 C 0 0 0 0 0 0 -0.1113 2.5820 0.4584 C 0 0 0 0 0 0 -1.0082 3.4112 -0.2435 C 0 0 0 0 0 0 0.3662 0.4843 1.8137 C 0 0 0 0 0 0 0.0005 -0.5426 2.3870 O 0 0 0 0 0 0 1.6421 0.9032 1.7916 O 0 0 0 0 0 0 2.6376 0.1512 2.4795 C 0 0 0 0 0 0 4.0170 0.7827 2.2741 C 0 0 0 0 0 0 4.9374 0.4521 3.0186 O 0 0 0 0 0 0 4.1335 1.6507 1.2528 N 0 0 0 0 0 0 5.2059 2.3766 0.8320 C 0 0 0 0 0 0 5.2745 3.1142 -0.3371 C 0 0 0 0 0 0 6.5140 3.8167 -0.4858 C 0 0 0 0 0 0 7.3910 3.5919 0.5391 C 0 0 0 0 0 0 6.7104 2.5271 1.7284 S 0 0 0 0 0 0 4.1574 3.2062 -1.3290 C 0 0 0 0 0 0 2.9768 3.0513 -1.0335 O 0 0 0 0 0 0 4.5246 3.3900 -2.5917 N 0 0 0 0 0 0 -3.8602 6.6072 -2.7754 H 0 0 0 0 0 0 -4.5590 5.0100 -3.0416 H 0 0 0 0 0 0 -4.9019 5.8842 -1.5500 H 0 0 0 0 0 0 -2.4899 5.7051 -0.8861 H 0 0 0 0 0 0 -2.1454 4.8274 -2.3834 H 0 0 0 0 0 0 -3.8619 1.5968 0.1889 H 0 0 0 0 0 0 -2.2937 0.1357 1.4195 H 0 0 0 0 0 0 0.9242 2.8822 0.5193 H 0 0 0 0 0 0 -0.6157 4.3104 -0.6926 H 0 0 0 0 0 0 2.4171 0.1180 3.5481 H 0 0 0 0 0 0 2.6685 -0.8763 2.1126 H 0 0 0 0 0 0 3.2803 1.7913 0.7240 H 0 0 0 0 0 0 6.7178 4.4628 -1.3267 H 0 0 0 0 0 0 8.3864 3.9875 0.6829 H 0 0 0 0 0 0 5.5005 3.4388 -2.8306 H 0 0 0 0 0 0 3.8028 3.4207 -3.2934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03403272 > -21.7311 > 0.000136412 > 1 > ZINC03403272-1299 $$$$ ZINC03406014 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.4698 0.4713 1.8365 C 0 0 0 0 0 0 2.0445 -0.6735 1.2241 O 0 0 0 0 0 0 2.0576 -0.7356 -0.1522 C 0 0 0 0 0 0 2.6128 -1.8928 -0.7329 C 0 0 0 0 0 0 2.6682 -2.0441 -2.1312 C 0 0 0 0 0 0 2.1612 -1.0337 -2.9729 C 0 0 0 0 0 0 1.6081 0.1309 -2.4024 C 0 0 0 0 0 0 1.5544 0.2804 -1.0027 C 0 0 0 0 0 0 2.2142 -1.1971 -4.4827 C 0 0 0 0 0 0 0.8784 -1.6550 -5.0654 C 0 0 0 0 0 0 0.2382 -0.9480 -5.8423 O 0 0 0 0 0 0 0.5165 -2.8720 -4.6445 O 0 0 0 0 0 0 -0.7382 -3.4114 -5.0498 C 0 0 0 0 0 0 -0.9395 -4.7987 -4.4320 C 0 0 0 0 0 0 -2.0407 -5.3384 -4.5200 O 0 0 0 0 0 0 0.1395 -5.3545 -3.8533 N 0 0 0 0 0 0 0.2769 -6.5381 -3.1973 C 0 0 0 0 0 0 1.4757 -7.1333 -2.8459 C 0 0 0 0 0 0 1.3006 -8.3432 -2.0987 C 0 0 0 0 0 0 -0.0115 -8.6830 -1.9156 C 0 0 0 0 0 0 -1.0723 -7.5136 -2.6361 S 0 0 0 0 0 0 2.8189 -6.5576 -3.1767 C 0 0 0 0 0 0 3.0103 -5.3663 -3.4021 O 0 0 0 0 0 0 3.8063 -7.4372 -3.2973 N 0 0 0 0 0 0 0.4177 0.5802 1.5698 H 0 0 0 0 0 0 1.5256 0.3657 2.9198 H 0 0 0 0 0 0 2.0084 1.3804 1.5659 H 0 0 0 0 0 0 2.9995 -2.6746 -0.0959 H 0 0 0 0 0 0 3.0976 -2.9420 -2.5514 H 0 0 0 0 0 0 1.2165 0.9132 -3.0371 H 0 0 0 0 0 0 1.1203 1.1852 -0.6067 H 0 0 0 0 0 0 2.4968 -0.2490 -4.9401 H 0 0 0 0 0 0 2.9832 -1.9223 -4.7487 H 0 0 0 0 0 0 -1.5543 -2.7606 -4.7304 H 0 0 0 0 0 0 -0.7862 -3.4995 -6.1366 H 0 0 0 0 0 0 0.9787 -4.7882 -3.9106 H 0 0 0 0 0 0 2.1324 -8.9171 -1.7183 H 0 0 0 0 0 0 -0.4285 -9.5345 -1.3970 H 0 0 0 0 0 0 3.6222 -8.4195 -3.1841 H 0 0 0 0 0 0 4.7180 -7.0923 -3.5497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03406014 > -18.0178 > 0.000113237 > 1 > ZINC03406014-1300 $$$$ ZINC03406022 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.8613 -3.7597 -1.4264 C 0 0 0 0 0 0 -2.0353 -3.2631 -0.3839 O 0 0 0 0 0 0 -1.7324 -1.9192 -0.3784 C 0 0 0 0 0 0 -2.1829 -0.9962 -1.3537 C 0 0 0 0 0 0 -1.8222 0.3614 -1.2659 C 0 0 0 0 0 0 -1.0111 0.8125 -0.2083 C 0 0 0 0 0 0 -0.5487 -0.0945 0.7738 C 0 0 0 0 0 0 -0.9195 -1.4545 0.6743 C 0 0 0 0 0 0 0.3143 0.3410 1.9078 C 0 0 0 0 0 0 0.7058 -0.4162 2.7967 O 0 0 0 0 0 0 0.6279 1.6463 1.8602 O 0 0 0 0 0 0 1.4314 2.2105 2.8926 C 0 0 0 0 0 0 1.6964 3.6915 2.6103 C 0 0 0 0 0 0 2.1052 4.4057 3.5233 O 0 0 0 0 0 0 1.4871 4.1084 1.3484 N 0 0 0 0 0 0 1.6136 5.3472 0.7978 C 0 0 0 0 0 0 1.5413 5.6431 -0.5523 C 0 0 0 0 0 0 1.6574 7.0441 -0.8269 C 0 0 0 0 0 0 1.8489 7.8026 0.2948 C 0 0 0 0 0 0 1.8700 6.8189 1.7243 S 0 0 0 0 0 0 1.3233 4.6149 -1.6181 C 0 0 0 0 0 0 0.7563 3.5453 -1.4193 O 0 0 0 0 0 0 1.8588 4.8917 -2.8012 N 0 0 0 0 0 0 -3.8437 -3.2858 -1.4166 H 0 0 0 0 0 0 -2.3990 -3.6158 -2.4039 H 0 0 0 0 0 0 -3.0107 -4.8303 -1.2873 H 0 0 0 0 0 0 -2.8063 -1.3036 -2.1789 H 0 0 0 0 0 0 -2.1675 1.0619 -2.0122 H 0 0 0 0 0 0 -0.7524 1.8605 -0.1657 H 0 0 0 0 0 0 -0.5769 -2.1619 1.4167 H 0 0 0 0 0 0 0.9304 2.1167 3.8579 H 0 0 0 0 0 0 2.3902 1.6935 2.9622 H 0 0 0 0 0 0 1.1731 3.3823 0.7147 H 0 0 0 0 0 0 1.5906 7.4473 -1.8265 H 0 0 0 0 0 0 1.9680 8.8733 0.3809 H 0 0 0 0 0 0 2.3871 5.7379 -2.9297 H 0 0 0 0 0 0 1.7634 4.2072 -3.5337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03406022 > -24.0832 > 7.54671e-05 > 1 > ZINC03406022-1301 $$$$ ZINC03408381 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.3094 -3.9205 -0.8225 C 0 0 0 0 0 0 -2.1802 -3.4968 -0.0736 O 0 0 0 0 0 0 -1.9153 -2.1465 0.0051 C 0 0 0 0 0 0 -0.7923 -1.7679 0.7637 C 0 0 0 0 0 0 -0.4304 -0.4116 0.9096 C 0 0 0 0 0 0 -1.2186 0.5770 0.2767 C 0 0 0 0 0 0 -2.3483 0.2275 -0.4866 C 0 0 0 0 0 0 -2.6930 -1.1406 -0.6201 C 0 0 0 0 0 0 -3.0519 1.2657 -1.0586 O 0 0 0 0 0 0 -4.2001 0.9567 -1.8340 C 0 0 0 0 0 0 0.7649 -0.0648 1.7269 C 0 0 0 0 0 0 1.4614 -0.9007 2.3040 O 0 0 0 0 0 0 1.0088 1.2538 1.7713 O 0 0 0 0 0 0 2.1040 1.7406 2.5417 C 0 0 0 0 0 0 2.2138 3.2599 2.3940 C 0 0 0 0 0 0 2.8272 3.9008 3.2449 O 0 0 0 0 0 0 1.6432 3.7909 1.2986 N 0 0 0 0 0 0 1.5378 5.0861 0.8951 C 0 0 0 0 0 0 1.0515 5.5098 -0.3293 C 0 0 0 0 0 0 0.9996 6.9368 -0.4467 C 0 0 0 0 0 0 1.4747 7.5896 0.6574 C 0 0 0 0 0 0 1.9786 6.4699 1.8841 S 0 0 0 0 0 0 0.5884 4.5747 -1.4047 C 0 0 0 0 0 0 0.2390 3.4185 -1.1892 O 0 0 0 0 0 0 0.6553 5.0422 -2.6456 N 0 0 0 0 0 0 -4.2352 -3.5155 -0.4116 H 0 0 0 0 0 0 -3.2221 -3.6348 -1.8716 H 0 0 0 0 0 0 -3.3796 -5.0075 -0.7824 H 0 0 0 0 0 0 -0.2021 -2.5383 1.2406 H 0 0 0 0 0 0 -0.9701 1.6248 0.3658 H 0 0 0 0 0 0 -3.5550 -1.4187 -1.2021 H 0 0 0 0 0 0 -4.9603 0.4517 -1.2367 H 0 0 0 0 0 0 -4.6380 1.8810 -2.2106 H 0 0 0 0 0 0 -3.9446 0.3383 -2.6954 H 0 0 0 0 0 0 1.9669 1.4924 3.5959 H 0 0 0 0 0 0 3.0416 1.2904 2.2108 H 0 0 0 0 0 0 1.1986 3.1141 0.6880 H 0 0 0 0 0 0 0.6152 7.4345 -1.3244 H 0 0 0 0 0 0 1.5533 8.6520 0.8388 H 0 0 0 0 0 0 1.0132 5.9653 -2.8206 H 0 0 0 0 0 0 0.3791 4.4261 -3.3929 H 0 0 0 0 0 0 1 2 1 0 0 0 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 11 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03408381 > -25.2375 > 0.00011686 > 1 > ZINC03408381-1302 $$$$ ZINC03409156 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.8099 1.4558 2.2806 C 0 0 0 0 0 0 -7.1932 1.7079 1.0274 O 0 0 0 0 0 0 -5.9020 1.2641 0.8254 C 0 0 0 0 0 0 -5.1772 0.5174 1.7853 C 0 0 0 0 0 0 -3.8574 0.1154 1.5235 C 0 0 0 0 0 0 -3.2473 0.4537 0.3043 C 0 0 0 0 0 0 -3.9458 1.1978 -0.6767 C 0 0 0 0 0 0 -5.2860 1.5921 -0.4080 C 0 0 0 0 0 0 -5.9930 2.3435 -1.3140 O 0 0 0 0 0 0 -6.9523 1.6008 -2.0510 C 0 0 0 0 0 0 -3.2658 1.5422 -1.9655 C 0 0 0 0 0 0 -3.8471 1.8546 -3.0053 O 0 0 0 0 0 0 -1.9232 1.4654 -1.8815 O 0 0 0 0 0 0 -1.1343 1.7776 -3.0266 C 0 0 0 0 0 0 0.3572 1.6477 -2.7060 C 0 0 0 0 0 0 1.1653 1.6843 -3.6317 O 0 0 0 0 0 0 0.6883 1.4809 -1.4125 N 0 0 0 0 0 0 1.9154 1.3863 -0.8296 C 0 0 0 0 0 0 2.1717 0.9614 0.4625 C 0 0 0 0 0 0 3.5593 1.0333 0.8116 C 0 0 0 0 0 0 4.3541 1.4748 -0.2098 C 0 0 0 0 0 0 3.4172 1.8378 -1.6243 S 0 0 0 0 0 0 1.1111 0.5092 1.4171 C 0 0 0 0 0 0 -0.0613 0.8621 1.3437 O 0 0 0 0 0 0 1.4973 -0.3802 2.3244 N 0 0 0 0 0 0 -7.9217 0.3861 2.4617 H 0 0 0 0 0 0 -7.2484 1.9069 3.0999 H 0 0 0 0 0 0 -8.8070 1.8958 2.2840 H 0 0 0 0 0 0 -5.6090 0.2449 2.7353 H 0 0 0 0 0 0 -3.3062 -0.4490 2.2616 H 0 0 0 0 0 0 -2.2320 0.1270 0.1343 H 0 0 0 0 0 0 -6.4939 0.7410 -2.5417 H 0 0 0 0 0 0 -7.7662 1.2468 -1.4182 H 0 0 0 0 0 0 -7.3836 2.2351 -2.8250 H 0 0 0 0 0 0 -1.3298 2.7982 -3.3605 H 0 0 0 0 0 0 -1.3768 1.1047 -3.8513 H 0 0 0 0 0 0 -0.1020 1.4091 -0.7818 H 0 0 0 0 0 0 3.9262 0.7685 1.7922 H 0 0 0 0 0 0 5.4246 1.6228 -0.2250 H 0 0 0 0 0 0 2.4451 -0.7172 2.3267 H 0 0 0 0 0 0 0.8068 -0.7289 2.9688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03409156 > -7.66831 > 7.50407e-05 > 1 > ZINC03409156-1303 $$$$ ZINC03414169 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 5.0996 -5.8205 -2.2529 C 0 0 0 0 0 0 5.4341 -4.9554 -1.0495 C 0 0 0 0 0 0 6.6727 -5.1507 -0.4056 C 0 0 0 0 0 0 7.0316 -4.3608 0.6986 C 0 0 0 0 0 0 6.1556 -3.3669 1.1658 C 0 0 0 0 0 0 4.9018 -3.1631 0.5426 C 0 0 0 0 0 0 4.5359 -3.9646 -0.5725 C 0 0 0 0 0 0 3.1866 -3.7577 -1.2563 C 0 0 0 0 0 0 4.0119 -2.1365 0.9634 N 0 0 0 0 0 0 3.8725 -1.5664 2.1728 C 0 0 0 0 0 0 4.5631 -1.8204 3.1575 O 0 0 0 0 0 0 2.7655 -0.5208 2.2873 C 0 0 0 0 0 0 1.1383 -1.1407 1.7589 S 0 0 0 0 0 0 0.3416 0.2607 1.0350 C 0 0 0 0 0 0 -0.4006 1.1040 1.8856 C 0 0 0 0 0 0 -1.0904 2.2155 1.3657 C 0 0 0 0 0 0 -1.0565 2.4859 -0.0201 C 0 0 0 0 0 0 -0.2998 1.6474 -0.8660 C 0 0 0 0 0 0 0.4077 0.5356 -0.3572 C 0 0 0 0 0 0 1.1856 -0.2957 -1.2931 N 0 3 0 0 0 0 0.6490 -0.6162 -2.3479 O 0 0 0 0 0 0 2.3391 -0.5937 -0.9949 O 0 5 0 0 0 0 -1.7676 3.6726 -0.5990 C 0 0 0 0 0 0 -1.3380 4.2667 -1.5788 O 0 0 0 0 0 0 -2.9233 3.9997 -0.0365 N 0 0 0 0 0 0 4.2970 -6.5168 -2.0094 H 0 0 0 0 0 0 4.7868 -5.2043 -3.0963 H 0 0 0 0 0 0 5.9619 -6.4047 -2.5752 H 0 0 0 0 0 0 7.3601 -5.9061 -0.7583 H 0 0 0 0 0 0 7.9844 -4.5093 1.1848 H 0 0 0 0 0 0 6.4715 -2.7615 2.0019 H 0 0 0 0 0 0 3.2679 -2.9802 -2.0161 H 0 0 0 0 0 0 2.8236 -4.6645 -1.7369 H 0 0 0 0 0 0 2.4122 -3.4678 -0.5464 H 0 0 0 0 0 0 3.3305 -1.8443 0.2757 H 0 0 0 0 0 0 3.0447 0.3372 1.6753 H 0 0 0 0 0 0 2.6962 -0.1672 3.3165 H 0 0 0 0 0 0 -0.4423 0.8942 2.9451 H 0 0 0 0 0 0 -1.6357 2.8597 2.0405 H 0 0 0 0 0 0 -0.2538 1.8621 -1.9253 H 0 0 0 0 0 0 -3.2909 3.4556 0.7251 H 0 0 0 0 0 0 -3.4315 4.7747 -0.4313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03414169 > -12.0132 > 0.000108928 > 1 > ZINC03414169-1304 $$$$ ZINC03415139 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.1940 -4.6795 1.4307 C 0 0 0 0 0 0 2.6934 -4.1372 0.0807 C 0 0 1 0 0 0 1.9593 -4.3940 -0.6863 H 0 0 0 0 0 0 2.8535 -2.6145 0.0549 C 0 0 0 0 0 0 3.9736 -2.1255 0.2042 O 0 0 0 0 0 0 1.7217 -1.9076 -0.1015 N 0 0 0 0 0 0 1.5447 -0.4993 -0.1712 C 0 0 0 0 0 0 2.5772 0.4045 -0.5157 C 0 0 0 0 0 0 2.3213 1.7871 -0.5876 C 0 0 0 0 0 0 1.0252 2.2919 -0.3296 C 0 0 0 0 0 0 -0.0018 1.3889 0.0152 C 0 0 0 0 0 0 0.2531 0.0060 0.0843 C 0 0 0 0 0 0 0.6976 3.6752 -0.3606 N 0 0 0 0 0 0 1.3360 4.6836 -0.9791 C 0 0 0 0 0 0 2.3402 4.5590 -1.6739 O 0 0 0 0 0 0 0.7229 6.0656 -0.7997 C 0 0 0 0 0 0 3.9579 -4.7569 -0.2859 N 0 0 0 0 0 0 4.1114 -5.9274 -0.9077 C 0 0 0 0 0 0 3.1670 -6.6625 -1.1919 O 0 0 0 0 0 0 5.5007 -6.2914 -1.2462 C 0 0 0 0 0 0 6.0022 -7.3995 -1.8726 C 0 0 0 0 0 0 7.4136 -7.2280 -1.9395 C 0 0 0 0 0 0 7.6736 -6.0246 -1.3478 C 0 0 0 0 0 0 6.5203 -5.4409 -0.9195 O 0 0 0 0 0 0 1.2425 -4.2292 1.7138 H 0 0 0 0 0 0 2.0453 -5.7592 1.3897 H 0 0 0 0 0 0 2.9089 -4.4713 2.2278 H 0 0 0 0 0 0 0.8786 -2.4573 -0.1335 H 0 0 0 0 0 0 3.5773 0.0626 -0.7366 H 0 0 0 0 0 0 3.1418 2.4425 -0.8394 H 0 0 0 0 0 0 -0.9994 1.7473 0.2222 H 0 0 0 0 0 0 -0.5556 -0.6612 0.3437 H 0 0 0 0 0 0 -0.1549 3.9315 0.1092 H 0 0 0 0 0 0 0.6727 6.3298 0.2565 H 0 0 0 0 0 0 1.3285 6.8167 -1.3080 H 0 0 0 0 0 0 -0.2811 6.0975 -1.2223 H 0 0 0 0 0 0 4.7825 -4.1864 -0.1427 H 0 0 0 0 0 0 5.4110 -8.2281 -2.2354 H 0 0 0 0 0 0 8.1448 -7.8992 -2.3664 H 0 0 0 0 0 0 8.5756 -5.4603 -1.1569 H 0 0 0 0 0 0 1 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 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 M END > ZINC03415139 > 2_S_17_4_1_3 > -22.5288 > 0.000101423 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03415139-1305 $$$$ ZINC03415256 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0850 0.6633 0.0913 C 0 0 0 0 0 0 -1.1427 1.3510 0.1610 C 0 0 0 0 0 0 -1.2271 2.7087 -0.2346 C 0 0 0 0 0 0 -0.0642 3.3514 -0.7014 C 0 0 0 0 0 0 1.1640 2.6654 -0.7727 C 0 0 0 0 0 0 1.2520 1.3140 -0.3636 C 0 0 0 0 0 0 2.5483 0.5559 -0.4412 C 0 0 0 0 0 0 2.5459 -0.6639 -0.6009 O 0 0 0 0 0 0 3.6419 1.3073 -0.2342 N 0 0 0 0 0 0 4.9608 0.9745 -0.2763 C 0 0 0 0 0 0 6.0139 1.8254 0.0102 C 0 0 0 0 0 0 7.2954 1.2104 -0.1667 C 0 0 0 0 0 0 7.2192 -0.1005 -0.5496 C 0 0 0 0 0 0 5.5698 -0.6114 -0.7258 S 0 0 0 0 0 0 5.8357 3.2551 0.4188 C 0 0 0 0 0 0 4.8426 3.9188 0.1362 O 0 0 0 0 0 0 6.7927 3.7567 1.1905 N 0 0 0 0 0 0 -2.3820 3.4587 -0.2022 O 0 0 0 0 0 0 -3.5754 2.8387 0.2575 C 0 0 0 0 0 0 -4.7219 3.8584 0.2005 C 0 0 1 0 0 0 -4.6775 4.4318 -0.7276 H 0 0 0 0 0 0 -6.1092 3.2390 0.3590 C 0 0 0 0 0 0 -6.9546 4.3828 0.9018 C 0 0 0 0 0 0 -5.9267 5.4159 1.3711 C 0 0 0 0 0 0 -4.6796 4.7396 1.3124 O 0 0 0 0 0 0 0.1335 -0.3744 0.3911 H 0 0 0 0 0 0 -2.0045 0.8107 0.5205 H 0 0 0 0 0 0 -0.1191 4.3846 -1.0122 H 0 0 0 0 0 0 2.0300 3.1899 -1.1510 H 0 0 0 0 0 0 3.4547 2.2840 -0.0490 H 0 0 0 0 0 0 8.2218 1.7446 -0.0164 H 0 0 0 0 0 0 8.0194 -0.7984 -0.7516 H 0 0 0 0 0 0 7.5640 3.1790 1.4784 H 0 0 0 0 0 0 6.6884 4.7052 1.5127 H 0 0 0 0 0 0 -3.8113 1.9970 -0.3956 H 0 0 0 0 0 0 -3.4596 2.4596 1.2741 H 0 0 0 0 0 0 -6.4940 2.8292 -0.5752 H 0 0 0 0 0 0 -6.0751 2.4319 1.0922 H 0 0 0 0 0 0 -7.5877 4.0443 1.7226 H 0 0 0 0 0 0 -7.5999 4.8074 0.1321 H 0 0 0 0 0 0 -6.1279 5.7826 2.3780 H 0 0 0 0 0 0 -5.9041 6.2721 0.6951 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 18 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 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 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03415256 > 20_R_25_19_22_21 > 9.197 > 5.47503e-05 > 1 > 20_R_25_19_22_21 > 20_R_25_19_22_21 > ZINC03415256-1306 $$$$ ZINC03415262 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0046 -2.5982 -0.4917 C 0 0 0 0 0 0 0.1517 -3.9979 -0.4433 C 0 0 0 0 0 0 -0.9513 -4.8347 -0.1426 C 0 0 0 0 0 0 -2.2051 -4.2409 0.0990 C 0 0 0 0 0 0 -2.3631 -2.8423 0.0521 C 0 0 0 0 0 0 -1.2628 -2.0052 -0.2309 C 0 0 0 0 0 0 -1.4543 -0.5145 -0.2889 C 0 0 0 0 0 0 -2.5473 -0.0392 -0.5930 O 0 0 0 0 0 0 -0.3725 0.1984 0.0647 N 0 0 0 0 0 0 -0.1911 1.5451 0.1285 C 0 0 0 0 0 0 1.0279 2.1890 0.2494 C 0 0 0 0 0 0 0.8995 3.6116 0.3612 C 0 0 0 0 0 0 -0.3953 4.0467 0.2889 C 0 0 0 0 0 0 -1.4979 2.7192 0.1039 S 0 0 0 0 0 0 2.3428 1.4720 0.2958 C 0 0 0 0 0 0 2.4599 0.2944 0.6230 O 0 0 0 0 0 0 3.3927 2.1668 -0.1263 N 0 0 0 0 0 0 -0.8891 -6.2090 -0.0712 O 0 0 0 0 0 0 0.3654 -6.8401 -0.2893 C 0 0 0 0 0 0 0.1928 -8.3587 -0.1417 C 0 0 2 0 0 0 -0.4466 -8.5895 0.7128 H 0 0 0 0 0 0 1.5100 -9.1229 -0.0224 C 0 0 0 0 0 0 1.1629 -10.5186 -0.5218 C 0 0 0 0 0 0 -0.1768 -10.3348 -1.2399 C 0 0 0 0 0 0 -0.3553 -8.9285 -1.3203 O 0 0 0 0 0 0 0.8540 -1.9903 -0.7389 H 0 0 0 0 0 0 1.1300 -4.4048 -0.6467 H 0 0 0 0 0 0 -3.0563 -4.8682 0.3200 H 0 0 0 0 0 0 -3.3363 -2.4080 0.2350 H 0 0 0 0 0 0 0.4432 -0.3522 0.2978 H 0 0 0 0 0 0 1.7497 4.2638 0.4944 H 0 0 0 0 0 0 -0.7785 5.0559 0.3415 H 0 0 0 0 0 0 3.2732 3.1066 -0.4640 H 0 0 0 0 0 0 4.2884 1.7067 -0.1391 H 0 0 0 0 0 0 0.7635 -6.6016 -1.2769 H 0 0 0 0 0 0 1.0751 -6.4850 0.4595 H 0 0 0 0 0 0 2.2595 -8.6777 -0.6781 H 0 0 0 0 0 0 1.9059 -9.1189 0.9935 H 0 0 0 0 0 0 1.9326 -10.8941 -1.1968 H 0 0 0 0 0 0 1.0617 -11.2273 0.3009 H 0 0 0 0 0 0 -0.1894 -10.7898 -2.2307 H 0 0 0 0 0 0 -0.9903 -10.7683 -0.6559 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 18 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 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 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03415262 > 20_S_25_19_22_21 > 9.73256 > 0.000113303 > 1 > 20_S_25_19_22_21 > 20_S_25_19_22_21 > ZINC03415262-1307 $$$$ ZINC03417633 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.8362 3.9626 -0.2242 C 0 0 0 0 0 0 1.6534 2.9595 0.4551 N 0 0 0 0 0 0 2.3328 3.4492 1.6524 C 0 0 0 0 0 0 1.7703 1.6813 0.0096 C 0 0 0 0 0 0 1.3624 1.3249 -1.2970 C 0 0 0 0 0 0 1.4823 0.0012 -1.7616 C 0 0 0 0 0 0 2.0118 -1.0065 -0.9228 C 0 0 0 0 0 0 2.4261 -0.6566 0.3780 C 0 0 0 0 0 0 2.3056 0.6681 0.8385 C 0 0 0 0 0 0 2.1788 -2.3635 -1.3119 N 0 0 0 0 0 0 1.7316 -3.0220 -2.3973 C 0 0 0 0 0 0 1.0400 -2.5247 -3.2818 O 0 0 0 0 0 0 2.1064 -4.5033 -2.4947 C 0 0 0 0 0 0 3.1823 -4.7958 -1.6061 O 0 0 0 0 0 0 3.6348 -6.0579 -1.5032 C 0 0 0 0 0 0 3.1437 -7.0021 -2.1258 O 0 0 0 0 0 0 4.7793 -6.2016 -0.5447 C 0 0 0 0 0 0 5.3580 -5.0489 0.0469 C 0 0 0 0 0 0 6.4295 -5.1560 0.9536 C 0 0 0 0 0 0 6.9463 -6.4182 1.2870 C 0 0 0 0 0 0 6.3898 -7.5737 0.7076 C 0 0 0 0 0 0 5.3173 -7.4762 -0.2028 C 0 0 0 0 0 0 4.8351 -8.6469 -0.7226 O 0 0 0 0 0 0 7.9838 -6.5081 2.1679 O 0 0 0 0 0 0 -0.1219 3.5400 -0.5302 H 0 0 0 0 0 0 0.6159 4.8159 0.4185 H 0 0 0 0 0 0 1.3484 4.3340 -1.1126 H 0 0 0 0 0 0 3.3632 3.0928 1.6870 H 0 0 0 0 0 0 2.3727 4.5387 1.6840 H 0 0 0 0 0 0 1.8181 3.1055 2.5505 H 0 0 0 0 0 0 0.9604 2.0624 -1.9741 H 0 0 0 0 0 0 1.1650 -0.2065 -2.7716 H 0 0 0 0 0 0 2.8367 -1.4010 1.0437 H 0 0 0 0 0 0 2.6230 0.8871 1.8461 H 0 0 0 0 0 0 2.7035 -2.9460 -0.6782 H 0 0 0 0 0 0 1.2268 -5.1012 -2.2492 H 0 0 0 0 0 0 2.3900 -4.7327 -3.5236 H 0 0 0 0 0 0 4.9977 -4.0589 -0.1875 H 0 0 0 0 0 0 6.8593 -4.2673 1.3937 H 0 0 0 0 0 0 6.7795 -8.5506 0.9535 H 0 0 0 0 0 0 4.1400 -8.5102 -1.3584 H 0 0 0 0 0 0 8.2728 -7.3942 2.3248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03417633 > 6.03041 > 5.36377e-05 > 1 > ZINC03417633-1308 $$$$ ZINC03418676 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8142 -7.8665 -0.0694 C 0 0 0 0 0 0 6.2877 -6.8072 0.7292 C 0 0 0 0 0 0 5.4793 -5.6745 0.9759 C 0 0 0 0 0 0 4.1815 -5.6265 0.4104 C 0 0 0 0 0 0 3.7087 -6.6877 -0.3872 C 0 0 0 0 0 0 4.5233 -7.8115 -0.6337 C 0 0 0 0 0 0 4.0041 -8.9571 -1.4852 C 0 0 0 0 0 0 4.9969 -9.5272 -2.3139 O 0 0 0 0 0 0 6.0145 -4.5696 1.8222 C 0 0 0 0 0 0 7.0978 -4.6166 2.4051 O 0 0 0 0 0 0 5.1945 -3.5070 1.8712 O 0 0 0 0 0 0 5.5594 -2.3730 2.6537 C 0 0 0 0 0 0 4.5159 -1.2655 2.4856 C 0 0 0 0 0 0 4.4874 -0.3445 3.2977 O 0 0 0 0 0 0 3.6978 -1.3766 1.4227 N 0 0 0 0 0 0 2.6378 -0.5391 0.9772 C 0 0 0 0 0 0 2.1251 0.5550 1.7161 C 0 0 0 0 0 0 1.0697 1.3303 1.1985 C 0 0 0 0 0 0 0.5109 1.0277 -0.0561 C 0 0 0 0 0 0 0.9985 -0.0836 -0.7899 C 0 0 0 0 0 0 2.0617 -0.8487 -0.2740 C 0 0 0 0 0 0 0.4589 -0.4301 -2.0080 O 0 0 0 0 0 0 -0.8061 0.1633 -2.2811 C 0 0 0 0 0 0 -0.7587 1.6593 -1.9331 C 0 0 0 0 0 0 -0.5085 1.8145 -0.5408 O 0 0 0 0 0 0 6.4458 -8.7240 -0.2543 H 0 0 0 0 0 0 7.2819 -6.8679 1.1501 H 0 0 0 0 0 0 3.5303 -4.7830 0.5845 H 0 0 0 0 0 0 2.7155 -6.6360 -0.8091 H 0 0 0 0 0 0 3.6012 -9.7276 -0.8268 H 0 0 0 0 0 0 3.1829 -8.6091 -2.1133 H 0 0 0 0 0 0 4.6082 -10.2249 -2.8188 H 0 0 0 0 0 0 6.5316 -1.9841 2.3453 H 0 0 0 0 0 0 5.6271 -2.6453 3.7086 H 0 0 0 0 0 0 3.8906 -2.1903 0.8584 H 0 0 0 0 0 0 2.5192 0.8258 2.6835 H 0 0 0 0 0 0 0.6910 2.1681 1.7649 H 0 0 0 0 0 0 2.4252 -1.6830 -0.8552 H 0 0 0 0 0 0 -1.0401 0.0258 -3.3368 H 0 0 0 0 0 0 -1.5844 -0.3433 -1.7085 H 0 0 0 0 0 0 0.0166 2.1675 -2.5082 H 0 0 0 0 0 0 -1.7077 2.1370 -2.1767 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03418676 > 5.18222 > 9.68096e-05 > 1 > ZINC03418676-1309 $$$$ ZINC03418740 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.7218 2.7943 -0.8442 C 0 0 0 0 0 0 5.1566 3.0346 -0.3699 C 0 0 0 0 0 0 5.4474 3.0568 1.0220 C 0 0 0 0 0 0 6.7817 3.2391 1.4561 C 0 0 0 0 0 0 7.8224 3.3828 0.5250 C 0 0 0 0 0 0 7.5362 3.3728 -0.8495 C 0 0 0 0 0 0 6.2116 3.2180 -1.3120 C 0 0 0 0 0 0 5.9767 3.2635 -2.7686 N 0 3 0 0 0 0 6.7733 2.6737 -3.4908 O 0 0 0 0 0 0 5.0247 3.9148 -3.1871 O 0 5 0 0 0 0 4.3675 2.9434 1.9416 N 0 0 0 0 0 0 4.3529 2.5804 3.2370 C 0 0 0 0 0 0 5.3494 2.2732 3.8860 O 0 0 0 0 0 0 2.9776 2.5387 3.9102 C 0 0 0 0 0 0 1.9757 2.9767 2.9945 O 0 0 0 0 0 0 0.6809 2.9146 3.3438 C 0 0 0 0 0 0 0.2917 2.4867 4.4302 O 0 0 0 0 0 0 -0.2288 3.4038 2.2683 C 0 0 0 0 0 0 0.2637 3.9988 1.0807 C 0 0 0 0 0 0 -0.6243 4.4441 0.0813 C 0 0 0 0 0 0 -2.0164 4.3019 0.2511 C 0 0 0 0 0 0 -2.5124 3.7157 1.4337 C 0 0 0 0 0 0 -1.6258 3.2713 2.4341 C 0 0 0 0 0 0 -2.9702 4.7916 -0.8246 C 0 0 0 0 0 0 -4.0808 3.9377 -1.0102 O 0 0 0 0 0 0 3.2123 3.7450 -1.0046 H 0 0 0 0 0 0 3.7008 2.2354 -1.7800 H 0 0 0 0 0 0 3.1365 2.2023 -0.1414 H 0 0 0 0 0 0 7.0344 3.2791 2.5054 H 0 0 0 0 0 0 8.8387 3.5138 0.8680 H 0 0 0 0 0 0 8.3388 3.4995 -1.5624 H 0 0 0 0 0 0 3.4443 3.1022 1.5682 H 0 0 0 0 0 0 2.9913 3.1786 4.7941 H 0 0 0 0 0 0 2.7835 1.5161 4.2397 H 0 0 0 0 0 0 1.3233 4.1284 0.9218 H 0 0 0 0 0 0 -0.2326 4.8972 -0.8180 H 0 0 0 0 0 0 -3.5785 3.6018 1.5708 H 0 0 0 0 0 0 -2.0269 2.8210 3.3318 H 0 0 0 0 0 0 -3.3246 5.7864 -0.5519 H 0 0 0 0 0 0 -2.4413 4.8877 -1.7738 H 0 0 0 0 0 0 -4.6269 4.2926 -1.6949 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03418740 > 10.116 > 8.89372e-05 > 1 > ZINC03418740-1310 $$$$ ZINC03418903 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.0344 -4.3348 -3.5330 C 0 0 0 0 0 0 4.8309 -3.5496 -2.2257 C 0 0 1 0 0 0 5.6856 -2.8793 -2.1116 H 0 0 0 0 0 0 3.5419 -2.6983 -2.2390 C 0 0 0 0 0 0 2.6655 -2.9243 -3.0723 O 0 0 0 0 0 0 3.4631 -1.7352 -1.3042 N 0 0 0 0 0 0 2.4237 -0.8011 -1.0489 C 0 0 0 0 0 0 1.4564 -0.4218 -2.0102 C 0 0 0 0 0 0 0.4637 0.5220 -1.6839 C 0 0 0 0 0 0 0.4254 1.1019 -0.4029 C 0 0 0 0 0 0 1.4124 0.7528 0.5545 C 0 0 0 0 0 0 2.3962 -0.1999 0.2276 C 0 0 0 0 0 0 1.4265 1.3216 1.8081 O 0 0 0 0 0 0 0.6355 2.4989 1.9288 C 0 0 0 0 0 0 -0.7373 2.2645 1.2793 C 0 0 0 0 0 0 -0.5670 2.0090 -0.1103 O 0 0 0 0 0 0 4.7966 -4.4966 -1.1564 O 0 0 0 0 0 0 5.0725 -4.1395 0.1185 C 0 0 0 0 0 0 5.3642 -2.9865 0.4481 O 0 0 0 0 0 0 4.9790 -5.2756 1.0780 C 0 0 0 0 0 0 4.6071 -6.5770 0.6624 C 0 0 0 0 0 0 4.5273 -7.6303 1.5950 C 0 0 0 0 0 0 4.8188 -7.4021 2.9552 C 0 0 0 0 0 0 5.1870 -6.1069 3.3749 C 0 0 0 0 0 0 5.2670 -5.0529 2.4437 C 0 0 0 0 0 0 4.7176 -8.5423 3.9541 C 0 0 0 0 0 0 5.6604 -8.4532 5.0038 O 0 0 0 0 0 0 5.9761 -4.8828 -3.5182 H 0 0 0 0 0 0 4.2311 -5.0558 -3.6904 H 0 0 0 0 0 0 5.0515 -3.6662 -4.3943 H 0 0 0 0 0 0 4.2171 -1.7539 -0.6270 H 0 0 0 0 0 0 1.4557 -0.8394 -3.0059 H 0 0 0 0 0 0 -0.2776 0.7980 -2.4189 H 0 0 0 0 0 0 3.1327 -0.4623 0.9730 H 0 0 0 0 0 0 0.5200 2.7397 2.9856 H 0 0 0 0 0 0 1.1482 3.3396 1.4594 H 0 0 0 0 0 0 -1.2517 1.4256 1.7504 H 0 0 0 0 0 0 -1.3712 3.1428 1.4018 H 0 0 0 0 0 0 4.3774 -6.7833 -0.3733 H 0 0 0 0 0 0 4.2403 -8.6164 1.2601 H 0 0 0 0 0 0 5.4129 -5.9220 4.4155 H 0 0 0 0 0 0 5.5541 -4.0687 2.7867 H 0 0 0 0 0 0 3.7118 -8.5494 4.3758 H 0 0 0 0 0 0 4.8577 -9.4943 3.4401 H 0 0 0 0 0 0 5.5501 -9.1979 5.5748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03418903 > 2_S_17_4_1_3 > 3.11891 > 9.2367e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03418903-1311 $$$$ ZINC03418907 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.0874 4.1035 8.0304 C 0 0 0 0 0 0 -1.4108 4.4478 7.3255 C 0 0 1 0 0 0 -2.2156 3.9777 7.8949 H 0 0 0 0 0 0 -1.6760 5.9686 7.2708 C 0 0 0 0 0 0 -0.7561 6.7601 7.4721 O 0 0 0 0 0 0 -2.9392 6.3359 6.9940 N 0 0 0 0 0 0 -3.4987 7.6356 6.8703 C 0 0 0 0 0 0 -4.7219 7.7417 6.1568 C 0 0 0 0 0 0 -5.3660 8.9893 5.9959 C 0 0 0 0 0 0 -4.7613 10.1165 6.5711 C 0 0 0 0 0 0 -3.5795 10.0231 7.2750 C 0 0 0 0 0 0 -2.9183 8.7967 7.4495 C 0 0 0 0 0 0 -3.2234 11.2522 7.7281 O 0 0 0 0 0 0 -4.2207 12.1322 7.2774 C 0 0 0 0 0 0 -5.1834 11.4058 6.5571 O 0 0 0 0 0 0 -1.3509 3.9000 6.0071 O 0 0 0 0 0 0 -2.4698 3.6367 5.2946 C 0 0 0 0 0 0 -3.6079 3.8524 5.7207 O 0 0 0 0 0 0 -2.1853 3.0712 3.9457 C 0 0 0 0 0 0 -3.2631 2.7195 3.1018 C 0 0 0 0 0 0 -3.0259 2.1832 1.8209 C 0 0 0 0 0 0 -1.7062 1.9882 1.3632 C 0 0 0 0 0 0 -0.6267 2.3399 2.1989 C 0 0 0 0 0 0 -0.8624 2.8762 3.4804 C 0 0 0 0 0 0 -1.4395 1.4219 -0.0212 C 0 0 0 0 0 0 -2.4144 0.4889 -0.4430 O 0 0 0 0 0 0 -0.0629 4.5119 9.0414 H 0 0 0 0 0 0 0.0484 3.0248 8.1038 H 0 0 0 0 0 0 0.7670 4.5115 7.4887 H 0 0 0 0 0 0 -3.5480 5.5653 6.7439 H 0 0 0 0 0 0 -5.1748 6.8633 5.7194 H 0 0 0 0 0 0 -6.2933 9.0766 5.4499 H 0 0 0 0 0 0 -2.0008 8.7683 8.0174 H 0 0 0 0 0 0 -3.7745 12.8893 6.6315 H 0 0 0 0 0 0 -4.6922 12.6191 8.1318 H 0 0 0 0 0 0 -4.2827 2.8572 3.4336 H 0 0 0 0 0 0 -3.8603 1.9163 1.1880 H 0 0 0 0 0 0 0.3894 2.1997 1.8599 H 0 0 0 0 0 0 -0.0141 3.1363 4.0974 H 0 0 0 0 0 0 -0.4629 0.9361 -0.0370 H 0 0 0 0 0 0 -1.4004 2.2461 -0.7345 H 0 0 0 0 0 0 -2.1771 0.1685 -1.2996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03418907 > 2_S_16_4_1_3 > 8.22217 > 0.000101519 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03418907-1312 $$$$ ZINC03418909 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.0783 6.3025 5.2210 C 0 0 0 0 0 0 -4.0274 5.4442 5.9461 C 0 0 2 0 0 0 -4.5640 4.7644 6.6115 H 0 0 0 0 0 0 -3.0536 6.2906 6.7958 C 0 0 0 0 0 0 -2.9664 7.5027 6.6051 O 0 0 0 0 0 0 -2.3406 5.6193 7.7168 N 0 0 0 0 0 0 -1.3728 6.0984 8.6395 C 0 0 0 0 0 0 -0.4741 5.1413 9.1806 C 0 0 0 0 0 0 0.5122 5.5172 10.1203 C 0 0 0 0 0 0 0.5680 6.8645 10.5063 C 0 0 0 0 0 0 -0.3065 7.7999 9.9955 C 0 0 0 0 0 0 -1.2953 7.4539 9.0604 C 0 0 0 0 0 0 -0.0401 9.0145 10.5400 O 0 0 0 0 0 0 1.0437 8.8163 11.4107 C 0 0 0 0 0 0 1.4125 7.4611 11.3847 O 0 0 0 0 0 0 -3.3152 4.7053 4.9518 O 0 0 0 0 0 0 -2.6523 3.5653 5.2515 C 0 0 0 0 0 0 -2.6084 3.0890 6.3893 O 0 0 0 0 0 0 -1.9769 2.9538 4.0725 C 0 0 0 0 0 0 -1.2702 1.7403 4.2326 C 0 0 0 0 0 0 -0.6211 1.1382 3.1368 C 0 0 0 0 0 0 -0.6693 1.7393 1.8619 C 0 0 0 0 0 0 -1.3699 2.9513 1.6961 C 0 0 0 0 0 0 -2.0198 3.5546 2.7912 C 0 0 0 0 0 0 0.0377 1.1044 0.6763 C 0 0 0 0 0 0 0.0556 -0.3084 0.7245 O 0 0 0 0 0 0 -4.6102 6.9812 4.5068 H 0 0 0 0 0 0 -5.7844 5.6782 4.6741 H 0 0 0 0 0 0 -5.6469 6.9078 5.9279 H 0 0 0 0 0 0 -2.4475 4.6127 7.6688 H 0 0 0 0 0 0 -0.5303 4.1069 8.8725 H 0 0 0 0 0 0 1.2015 4.7948 10.5309 H 0 0 0 0 0 0 -1.9659 8.2168 8.6952 H 0 0 0 0 0 0 0.7552 9.0986 12.4239 H 0 0 0 0 0 0 1.8858 9.4311 11.0907 H 0 0 0 0 0 0 -1.2233 1.2604 5.2001 H 0 0 0 0 0 0 -0.0870 0.2087 3.2741 H 0 0 0 0 0 0 -1.4118 3.4249 0.7261 H 0 0 0 0 0 0 -2.5484 4.4837 2.6323 H 0 0 0 0 0 0 1.0631 1.4745 0.6415 H 0 0 0 0 0 0 -0.4481 1.4150 -0.2498 H 0 0 0 0 0 0 0.4939 -0.6328 -0.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03418909 > 2_R_16_4_1_3 > 8.22217 > 0.000109455 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03418909-1313 $$$$ ZINC03418933 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -0.7986 10.2172 9.3774 C 0 0 0 0 0 0 -1.2402 8.8706 9.2867 O 0 0 0 0 0 0 -2.2473 8.5643 8.3948 C 0 0 0 0 0 0 -2.6535 9.4519 7.3651 C 0 0 0 0 0 0 -3.6572 9.0845 6.4497 C 0 0 0 0 0 0 -4.2732 7.8257 6.5473 C 0 0 0 0 0 0 -3.8819 6.9356 7.5631 C 0 0 0 0 0 0 -2.8708 7.2918 8.4872 C 0 0 0 0 0 0 -2.4872 6.3098 9.5598 C 0 0 0 0 0 0 -2.4869 6.6277 10.7475 O 0 0 0 0 0 0 -2.1678 5.1090 9.0592 N 0 0 0 0 0 0 -1.7950 3.9826 9.6858 C 0 0 0 0 0 0 -1.6909 3.8342 10.9004 O 0 0 0 0 0 0 -1.4914 2.7955 8.7698 C 0 0 0 0 0 0 -1.6769 3.1757 7.4063 O 0 0 0 0 0 0 -1.5561 2.2571 6.4342 C 0 0 0 0 0 0 -1.2879 1.0760 6.6508 O 0 0 0 0 0 0 -1.7949 2.8234 5.0754 C 0 0 0 0 0 0 -1.8028 1.9556 3.9601 C 0 0 0 0 0 0 -2.0321 2.4559 2.6634 C 0 0 0 0 0 0 -2.2556 3.8329 2.4601 C 0 0 0 0 0 0 -2.2446 4.7061 3.5665 C 0 0 0 0 0 0 -2.0171 4.2071 4.8643 C 0 0 0 0 0 0 -2.4913 4.3736 1.0609 C 0 0 0 0 0 0 -3.3391 3.5491 0.2877 O 0 0 0 0 0 0 -0.2624 10.5214 8.4779 H 0 0 0 0 0 0 -1.6300 10.9010 9.5541 H 0 0 0 0 0 0 -0.1108 10.3120 10.2176 H 0 0 0 0 0 0 -2.2012 10.4249 7.2496 H 0 0 0 0 0 0 -3.9566 9.7738 5.6733 H 0 0 0 0 0 0 -5.0519 7.5482 5.8506 H 0 0 0 0 0 0 -4.3810 5.9800 7.6419 H 0 0 0 0 0 0 -2.1952 5.0384 8.0577 H 0 0 0 0 0 0 -2.1532 1.9695 9.0382 H 0 0 0 0 0 0 -0.4649 2.4657 8.9399 H 0 0 0 0 0 0 -1.6369 0.8954 4.0940 H 0 0 0 0 0 0 -2.0425 1.7801 1.8198 H 0 0 0 0 0 0 -2.4108 5.7641 3.4235 H 0 0 0 0 0 0 -2.0126 4.9065 5.6862 H 0 0 0 0 0 0 -1.5291 4.4714 0.5566 H 0 0 0 0 0 0 -2.9284 5.3716 1.1154 H 0 0 0 0 0 0 -3.4449 3.9369 -0.5676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 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 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03418933 > -10.6637 > 0.000102316 > 1 > ZINC03418933-1314 $$$$ ZINC03419250 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.8409 3.1191 -3.3696 C 0 0 0 0 0 0 3.6440 2.9592 -1.5734 S 0 0 0 0 0 0 5.2547 3.0598 -0.8283 C 0 0 0 0 0 0 6.3255 3.6611 -1.5229 C 0 0 0 0 0 0 7.5993 3.7399 -0.9301 C 0 0 0 0 0 0 7.8065 3.2184 0.3597 C 0 0 0 0 0 0 6.7418 2.6205 1.0603 C 0 0 0 0 0 0 5.4551 2.5389 0.4735 C 0 0 0 0 0 0 4.3279 1.9492 1.1086 N 0 0 0 0 0 0 4.1735 1.4274 2.3370 C 0 0 0 0 0 0 5.0613 1.3587 3.1834 O 0 0 0 0 0 0 2.7845 0.8755 2.6683 C 0 0 0 0 0 0 1.8213 1.4010 1.7594 O 0 0 0 0 0 0 0.5476 0.9806 1.8270 C 0 0 0 0 0 0 0.1552 0.1370 2.6337 O 0 0 0 0 0 0 -0.3340 1.6334 0.8170 C 0 0 0 0 0 0 0.1352 2.6630 -0.0344 C 0 0 0 0 0 0 -0.7222 3.2555 -0.9823 C 0 0 0 0 0 0 -2.0615 2.8308 -1.0951 C 0 0 0 0 0 0 -2.5363 1.8097 -0.2461 C 0 0 0 0 0 0 -1.6795 1.2163 0.7018 C 0 0 0 0 0 0 -2.9833 3.4836 -2.1104 C 0 0 0 0 0 0 -3.9019 2.5802 -2.6920 O 0 0 0 0 0 0 4.1680 4.1239 -3.6365 H 0 0 0 0 0 0 4.5697 2.3982 -3.7411 H 0 0 0 0 0 0 2.8887 2.9303 -3.8658 H 0 0 0 0 0 0 6.1848 4.0728 -2.5094 H 0 0 0 0 0 0 8.4175 4.2017 -1.4640 H 0 0 0 0 0 0 8.7838 3.2768 0.8171 H 0 0 0 0 0 0 6.9435 2.2321 2.0465 H 0 0 0 0 0 0 3.4883 1.9470 0.5440 H 0 0 0 0 0 0 2.5254 1.1461 3.6936 H 0 0 0 0 0 0 2.8214 -0.2138 2.6088 H 0 0 0 0 0 0 1.1543 3.0144 0.0284 H 0 0 0 0 0 0 -0.3442 4.0391 -1.6227 H 0 0 0 0 0 0 -3.5615 1.4769 -0.3259 H 0 0 0 0 0 0 -2.0620 0.4323 1.3407 H 0 0 0 0 0 0 -3.5335 4.2860 -1.6174 H 0 0 0 0 0 0 -2.3922 3.9402 -2.9055 H 0 0 0 0 0 0 -4.4372 3.0490 -3.3135 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03419250 > -9.78482 > 0.000149578 > 1 > ZINC03419250-1315 $$$$ ZINC03421125 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.5203 -2.3687 -6.3934 C 0 0 0 0 0 0 9.7581 -3.0210 -6.2472 C 0 0 0 0 0 0 10.1011 -3.6021 -5.0131 C 0 0 0 0 0 0 9.1999 -3.5343 -3.9315 C 0 0 0 0 0 0 7.9429 -2.8990 -4.0657 C 0 0 0 0 0 0 7.6209 -2.3030 -5.3113 C 0 0 0 0 0 0 7.0816 -2.8918 -2.8506 C 0 0 0 0 0 0 7.5126 -3.4485 -1.6916 C 0 0 0 0 0 0 8.8237 -4.0715 -1.5670 C 0 0 0 0 0 0 9.2543 -4.5479 -0.5231 O 0 0 0 0 0 0 9.5676 -4.0948 -2.6848 N 0 0 0 0 0 0 10.4708 -4.5337 -2.6081 H 0 0 0 0 0 0 5.7286 -2.3409 -2.9342 C 0 0 0 0 0 0 4.9646 -2.4549 -3.8893 O 0 0 0 0 0 0 5.3648 -1.6747 -1.8291 N 0 0 0 0 0 0 4.0652 -1.0394 -1.6518 C 0 0 0 0 0 0 3.9387 -0.4250 -0.2507 C 0 0 0 0 0 0 2.5951 0.2466 -0.0441 C 0 0 0 0 0 0 1.5021 -0.4922 0.4549 C 0 0 0 0 0 0 0.2550 0.1331 0.6470 C 0 0 0 0 0 0 0.0900 1.4979 0.3444 C 0 0 0 0 0 0 1.1813 2.2384 -0.1810 C 0 0 0 0 0 0 2.4292 1.6115 -0.3602 C 0 0 0 0 0 0 1.0502 3.5671 -0.5149 O 0 0 0 0 0 0 -0.2965 4.0101 -0.6398 C 0 0 0 0 0 0 -1.1154 3.5070 0.5593 C 0 0 0 0 0 0 -1.1369 2.0840 0.5573 O 0 0 0 0 0 0 8.2562 -1.9162 -7.3387 H 0 0 0 0 0 0 10.4454 -3.0701 -7.0795 H 0 0 0 0 0 0 11.0579 -4.0919 -4.9050 H 0 0 0 0 0 0 6.6845 -1.7885 -5.4657 H 0 0 0 0 0 0 6.8735 -3.4882 -0.8221 H 0 0 0 0 0 0 6.0443 -1.5923 -1.0899 H 0 0 0 0 0 0 3.2762 -1.7773 -1.8105 H 0 0 0 0 0 0 3.9345 -0.2696 -2.4148 H 0 0 0 0 0 0 4.7287 0.3096 -0.0873 H 0 0 0 0 0 0 4.0697 -1.1938 0.5121 H 0 0 0 0 0 0 1.6133 -1.5401 0.6941 H 0 0 0 0 0 0 -0.5792 -0.4323 1.0351 H 0 0 0 0 0 0 3.2550 2.1862 -0.7530 H 0 0 0 0 0 0 -0.3078 5.0994 -0.6779 H 0 0 0 0 0 0 -0.7202 3.6488 -1.5780 H 0 0 0 0 0 0 -0.6928 3.8700 1.4974 H 0 0 0 0 0 0 -2.1396 3.8755 0.5019 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03421125 > -5.49175 > 0.00011075 > 1 > ZINC03421125-1316 $$$$ ZINC03421125 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.4652 -2.2128 -6.2884 C 0 0 0 0 0 0 9.7576 -2.7447 -6.1523 C 0 0 0 0 0 0 10.1331 -3.3504 -4.9405 C 0 0 0 0 0 0 9.2403 -3.4402 -3.8546 C 0 0 0 0 0 0 7.9303 -2.9044 -3.9922 C 0 0 0 0 0 0 7.5575 -2.2899 -5.2162 C 0 0 0 0 0 0 7.0560 -3.0002 -2.8735 C 0 0 0 0 0 0 7.5282 -3.6254 -1.6994 C 0 0 0 0 0 0 8.8342 -4.1249 -1.6772 C 0 0 0 0 0 0 9.2950 -4.7413 -0.5580 O 0 0 0 0 0 0 9.6663 -4.0269 -2.7191 N 0 0 0 0 0 0 8.6115 -5.0471 0.0125 H 0 0 0 0 0 0 5.6503 -2.4764 -2.8808 C 0 0 0 0 0 0 4.8624 -2.7107 -3.7930 O 0 0 0 0 0 0 5.3388 -1.7313 -1.8157 N 0 0 0 0 0 0 4.0389 -1.1067 -1.6113 C 0 0 0 0 0 0 3.9910 -0.3561 -0.2729 C 0 0 0 0 0 0 2.6463 0.3047 -0.0409 C 0 0 0 0 0 0 1.6106 -0.4015 0.6059 C 0 0 0 0 0 0 0.3625 0.2142 0.8208 C 0 0 0 0 0 0 0.1393 1.5368 0.3939 C 0 0 0 0 0 0 1.1714 2.2419 -0.2791 C 0 0 0 0 0 0 2.4213 1.6261 -0.4810 C 0 0 0 0 0 0 0.9810 3.5261 -0.7357 O 0 0 0 0 0 0 -0.3829 3.9260 -0.8099 C 0 0 0 0 0 0 -1.1045 3.5319 0.4883 C 0 0 0 0 0 0 -1.0862 2.1160 0.6320 O 0 0 0 0 0 0 8.1664 -1.7469 -7.2181 H 0 0 0 0 0 0 10.4587 -2.6896 -6.9729 H 0 0 0 0 0 0 11.1244 -3.7609 -4.8257 H 0 0 0 0 0 0 6.5723 -1.8725 -5.3624 H 0 0 0 0 0 0 6.8788 -3.7355 -0.8437 H 0 0 0 0 0 0 6.0736 -1.5713 -1.1449 H 0 0 0 0 0 0 3.2606 -1.8719 -1.6415 H 0 0 0 0 0 0 3.8365 -0.4198 -2.4355 H 0 0 0 0 0 0 4.7693 0.4079 -0.2397 H 0 0 0 0 0 0 4.1946 -1.0400 0.5523 H 0 0 0 0 0 0 1.7664 -1.4165 0.9419 H 0 0 0 0 0 0 -0.4277 -0.3252 1.3218 H 0 0 0 0 0 0 3.2020 2.1750 -0.9869 H 0 0 0 0 0 0 -0.4269 5.0052 -0.9570 H 0 0 0 0 0 0 -0.8589 3.4617 -1.6748 H 0 0 0 0 0 0 -0.6300 3.9983 1.3529 H 0 0 0 0 0 0 -2.1402 3.8709 0.4657 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03421125 > -48.5517 > 0.00010017 > 1 > ZINC03421125-1317 $$$$ ZINC03421791 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.6209 11.8798 -1.6898 C 0 0 0 0 0 0 0.5057 10.1123 -1.2949 S 0 0 0 0 0 0 -1.1351 9.7644 -0.7002 C 0 0 0 0 0 0 -2.0984 10.7914 -0.6005 C 0 0 0 0 0 0 -3.3930 10.5054 -0.1290 C 0 0 0 0 0 0 -3.7298 9.1921 0.2447 C 0 0 0 0 0 0 -2.7750 8.1624 0.1483 C 0 0 0 0 0 0 -1.4687 8.4397 -0.3252 C 0 0 0 0 0 0 -0.4416 7.4636 -0.4556 N 0 0 0 0 0 0 -0.4398 6.1475 -0.1895 C 0 0 0 0 0 0 -1.4050 5.5201 0.2461 O 0 0 0 0 0 0 0.8824 5.4267 -0.4658 C 0 0 0 0 0 0 0.7500 4.0497 -0.1444 O 0 0 0 0 0 0 1.7881 3.2239 -0.3088 C 0 0 0 0 0 0 2.8912 3.5727 -0.7319 O 0 0 0 0 0 0 1.4559 1.8524 0.0753 C 0 0 0 0 0 0 2.2546 0.7169 0.0502 C 0 0 0 0 0 0 3.5911 0.4852 -0.3298 C 0 0 0 0 0 0 4.0938 -0.8309 -0.2237 C 0 0 0 0 0 0 3.2681 -1.8781 0.2523 C 0 0 0 0 0 0 1.9301 -1.6213 0.6278 C 0 0 0 0 0 0 1.4459 -0.3077 0.5163 C 0 0 0 0 0 0 0.1974 0.0970 0.8331 N 0 0 0 0 0 0 0.2191 1.4491 0.5522 N 0 0 0 0 0 0 -0.5786 2.0594 0.6834 H 0 0 0 0 0 0 1.6202 12.1150 -2.0567 H 0 0 0 0 0 0 -0.0976 12.1497 -2.4641 H 0 0 0 0 0 0 0.4330 12.4861 -0.8034 H 0 0 0 0 0 0 -1.8648 11.8057 -0.8807 H 0 0 0 0 0 0 -4.1283 11.2936 -0.0538 H 0 0 0 0 0 0 -4.7235 8.9701 0.6072 H 0 0 0 0 0 0 -3.0767 7.1703 0.4458 H 0 0 0 0 0 0 0.4234 7.8485 -0.8099 H 0 0 0 0 0 0 1.6719 5.8828 0.1345 H 0 0 0 0 0 0 1.1437 5.5478 -1.5188 H 0 0 0 0 0 0 4.2173 1.2875 -0.6925 H 0 0 0 0 0 0 5.1154 -1.0390 -0.5079 H 0 0 0 0 0 0 3.6614 -2.8808 0.3299 H 0 0 0 0 0 0 1.2896 -2.4101 0.9923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03421791 > 13.6058 > 9.23993e-05 > 1 > ZINC03421791-1318 $$$$ ZINC03421791 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4153 7.5600 -3.4788 C 0 0 0 0 0 0 -0.7319 6.8614 -1.8354 S 0 0 0 0 0 0 -1.4667 8.1398 -0.8475 C 0 0 0 0 0 0 -2.2756 9.1234 -1.4540 C 0 0 0 0 0 0 -2.8652 10.1356 -0.6743 C 0 0 0 0 0 0 -2.6522 10.1634 0.7159 C 0 0 0 0 0 0 -1.8499 9.1816 1.3281 C 0 0 0 0 0 0 -1.2445 8.1637 0.5507 C 0 0 0 0 0 0 -0.4306 7.1334 1.0964 N 0 0 0 0 0 0 0.1412 7.0153 2.3072 C 0 0 0 0 0 0 0.0280 7.8380 3.2133 O 0 0 0 0 0 0 0.9966 5.7672 2.5446 C 0 0 0 0 0 0 0.9626 4.9287 1.3964 O 0 0 0 0 0 0 1.6631 3.7812 1.3760 C 0 0 0 0 0 0 2.3578 3.4129 2.3248 O 0 0 0 0 0 0 1.5049 3.0438 0.1222 C 0 0 0 0 0 0 2.1333 1.7906 -0.2197 C 0 0 0 0 0 0 3.0256 0.8774 0.3950 C 0 0 0 0 0 0 3.4407 -0.2958 -0.2700 C 0 0 0 0 0 0 2.9726 -0.5841 -1.5671 C 0 0 0 0 0 0 2.0853 0.3043 -2.2034 C 0 0 0 0 0 0 1.6804 1.4694 -1.5285 C 0 0 0 0 0 0 0.8470 2.5181 -1.8530 N 0 0 0 0 0 0 0.7426 3.4508 -0.8756 N 0 0 0 0 0 0 0.3393 2.6279 -2.7194 H 0 0 0 0 0 0 0.1754 6.8616 -4.0715 H 0 0 0 0 0 0 -1.3488 7.7487 -4.0084 H 0 0 0 0 0 0 0.1395 8.4948 -3.3954 H 0 0 0 0 0 0 -2.4596 9.1060 -2.5165 H 0 0 0 0 0 0 -3.4858 10.8868 -1.1413 H 0 0 0 0 0 0 -3.1080 10.9358 1.3186 H 0 0 0 0 0 0 -1.7208 9.2292 2.3984 H 0 0 0 0 0 0 -0.1971 6.3911 0.4462 H 0 0 0 0 0 0 0.6133 5.2361 3.4176 H 0 0 0 0 0 0 2.0195 6.0787 2.7632 H 0 0 0 0 0 0 3.3911 1.0878 1.3901 H 0 0 0 0 0 0 4.1221 -0.9781 0.2192 H 0 0 0 0 0 0 3.2950 -1.4852 -2.0700 H 0 0 0 0 0 0 1.7216 0.0908 -3.1968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 2 0 0 0 17 18 2 0 0 0 17 22 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 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 M END > ZINC03421791 > 7.42249 > 7.55773e-05 > 1 > ZINC03421791-1319 $$$$ ZINC03422313 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.1853 -1.4316 -0.1097 C 0 0 0 0 0 0 0.0002 -0.4888 -0.1097 C 0 0 0 0 0 0 -0.1747 0.8686 -0.4473 C 0 0 0 0 0 0 0.9274 1.7457 -0.4487 C 0 0 0 0 0 0 2.2150 1.2687 -0.1197 C 0 0 0 0 0 0 2.3870 -0.0902 0.2220 C 0 0 0 0 0 0 1.2839 -0.9658 0.2246 C 0 0 0 0 0 0 3.3740 2.1781 -0.1052 C 0 0 0 0 0 0 3.2837 3.4717 0.2830 C 0 0 0 0 0 0 4.4680 4.4402 0.2407 C 0 0 2 0 0 0 4.2123 5.2077 -0.4901 H 0 0 0 0 0 0 5.6447 3.7500 -0.2643 N 0 0 0 0 0 0 5.7181 2.4874 -0.6763 C 0 0 0 0 0 0 6.9181 2.1837 -1.1368 N 0 0 0 0 0 0 7.6105 3.3816 -0.9922 N 0 0 0 0 0 0 6.8528 4.3219 -0.4882 N 0 0 0 0 0 0 4.5809 1.6933 -0.6004 N 0 0 0 0 0 0 4.7483 5.1186 1.5785 C 0 0 0 0 0 0 4.6272 4.4025 2.7907 C 0 0 0 0 0 0 4.8891 5.0395 4.0174 C 0 0 0 0 0 0 5.2804 6.3894 4.0350 C 0 0 0 0 0 0 5.4205 7.1193 2.8393 C 0 0 0 0 0 0 5.1487 6.4733 1.6079 C 0 0 0 0 0 0 5.8189 8.4346 2.9630 O 0 0 0 0 0 0 6.0622 9.1704 1.7730 C 0 0 0 0 0 0 5.5376 7.0175 5.2139 O 0 0 0 0 0 0 -1.3030 -1.8879 -1.0928 H 0 0 0 0 0 0 -1.0512 -2.2266 0.6245 H 0 0 0 0 0 0 -2.1057 -0.9009 0.1355 H 0 0 0 0 0 0 -1.1542 1.2430 -0.7080 H 0 0 0 0 0 0 0.7755 2.7803 -0.7177 H 0 0 0 0 0 0 3.3608 -0.4674 0.4975 H 0 0 0 0 0 0 1.4277 -2.0038 0.4885 H 0 0 0 0 0 0 2.3496 3.8758 0.6468 H 0 0 0 0 0 0 4.6513 0.7525 -0.9576 H 0 0 0 0 0 0 4.3365 3.3616 2.7909 H 0 0 0 0 0 0 4.7949 4.4942 4.9452 H 0 0 0 0 0 0 5.2506 6.9990 0.6713 H 0 0 0 0 0 0 5.1531 9.2810 1.1803 H 0 0 0 0 0 0 6.4094 10.1705 2.0323 H 0 0 0 0 0 0 6.8362 8.7006 1.1642 H 0 0 0 0 0 0 5.8010 7.9075 5.0224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 16 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 15 16 2 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03422313 > 10_S_12_18_9_11 > 4.44525 > 6.08621e-05 > 1 > 10_S_12_18_9_11 > 10_S_12_18_9_11 > ZINC03422313-1320 $$$$ ZINC03422316 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.0995 1.7427 0.6321 C 0 0 0 0 0 0 0.1112 0.2433 0.4177 C 0 0 0 0 0 0 0.4523 -0.2892 -0.8422 C 0 0 0 0 0 0 0.4646 -1.6834 -1.0420 C 0 0 0 0 0 0 0.1430 -2.5559 0.0205 C 0 0 0 0 0 0 -0.2022 -2.0202 1.2802 C 0 0 0 0 0 0 -0.2157 -0.6259 1.4783 C 0 0 0 0 0 0 0.1399 -4.0157 -0.1784 C 0 0 0 0 0 0 -0.2444 -4.5946 -1.3401 C 0 0 0 0 0 0 -0.1902 -6.1056 -1.5772 C 0 0 1 0 0 0 0.5414 -6.2671 -2.3692 H 0 0 0 0 0 0 0.3206 -6.7681 -0.3873 N 0 0 0 0 0 0 0.7287 -6.1901 0.7391 C 0 0 0 0 0 0 1.1965 -7.0684 1.6074 N 0 0 0 0 0 0 1.0610 -8.2724 0.9238 N 0 0 0 0 0 0 0.5550 -8.0979 -0.2703 N 0 0 0 0 0 0 0.6419 -4.8081 0.8496 N 0 0 0 0 0 0 -1.5236 -6.7009 -2.0203 C 0 0 0 0 0 0 -2.7392 -6.2440 -1.4629 C 0 0 0 0 0 0 -3.9618 -6.8016 -1.8795 C 0 0 0 0 0 0 -3.9718 -7.8215 -2.8466 C 0 0 0 0 0 0 -2.7726 -8.3020 -3.4063 C 0 0 0 0 0 0 -1.5455 -7.7312 -2.9868 C 0 0 0 0 0 0 -2.8889 -9.3114 -4.3398 O 0 0 0 0 0 0 -1.6946 -9.8838 -4.8524 C 0 0 0 0 0 0 -5.1467 -8.3702 -3.2580 O 0 0 0 0 0 0 1.0802 2.0826 0.9657 H 0 0 0 0 0 0 -0.1504 2.2667 -0.2910 H 0 0 0 0 0 0 -0.6365 2.0230 1.3862 H 0 0 0 0 0 0 0.7074 0.3689 -1.6604 H 0 0 0 0 0 0 0.7362 -2.0731 -2.0117 H 0 0 0 0 0 0 -0.4722 -2.6720 2.0980 H 0 0 0 0 0 0 -0.4822 -0.2275 2.4467 H 0 0 0 0 0 0 -0.6133 -3.9957 -2.1607 H 0 0 0 0 0 0 0.9962 -4.3906 1.6968 H 0 0 0 0 0 0 -2.7451 -5.4671 -0.7117 H 0 0 0 0 0 0 -4.8921 -6.4520 -1.4562 H 0 0 0 0 0 0 -0.6063 -8.0775 -3.3895 H 0 0 0 0 0 0 -1.1080 -9.1507 -5.4075 H 0 0 0 0 0 0 -1.0820 -10.3095 -4.0561 H 0 0 0 0 0 0 -1.9479 -10.6909 -5.5397 H 0 0 0 0 0 0 -4.9501 -9.0458 -3.8929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 16 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 15 16 2 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03422316 > 10_R_12_18_9_11 > 4.44525 > 0.000145794 > 1 > 10_R_12_18_9_11 > 10_R_12_18_9_11 > ZINC03422316-1321 $$$$ ZINC03424585 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -5.3210 -1.2933 2.4831 C 0 0 0 0 0 0 -4.9338 -0.4246 1.3046 C 0 0 0 0 0 0 -3.7020 -0.6160 0.6565 C 0 0 0 0 0 0 -3.3518 0.1908 -0.4404 C 0 0 0 0 0 0 -4.2154 1.2102 -0.9171 C 0 0 0 0 0 0 -5.4663 1.3962 -0.2529 C 0 0 0 0 0 0 -5.8089 0.5764 0.8457 C 0 0 0 0 0 0 -6.4723 2.4618 -0.6665 C 0 0 0 0 0 0 -3.7817 2.0375 -2.0961 C 0 0 0 0 0 0 -4.5267 2.7614 -2.7580 O 0 0 0 0 0 0 -2.4678 1.9189 -2.3665 O 0 0 0 0 0 0 -1.9106 2.6392 -3.4626 C 0 0 0 0 0 0 -0.4014 2.3980 -3.5563 C 0 0 0 0 0 0 0.2066 2.8412 -4.5284 O 0 0 0 0 0 0 0.1699 1.7268 -2.5394 N 0 0 0 0 0 0 1.4661 1.3530 -2.3507 C 0 0 0 0 0 0 1.9919 0.8100 -1.1912 C 0 0 0 0 0 0 3.3785 0.4702 -1.3076 C 0 0 0 0 0 0 3.9118 0.7788 -2.5283 C 0 0 0 0 0 0 2.7190 1.4762 -3.5780 S 0 0 0 0 0 0 1.1914 0.5608 0.0480 C 0 0 0 0 0 0 -0.0178 0.3582 0.0410 O 0 0 0 0 0 0 1.8603 0.6500 1.1915 N 0 0 0 0 0 0 -4.4377 -1.6923 2.9825 H 0 0 0 0 0 0 -5.8912 -0.7207 3.2150 H 0 0 0 0 0 0 -5.9335 -2.1301 2.1470 H 0 0 0 0 0 0 -3.0174 -1.3817 0.9918 H 0 0 0 0 0 0 -2.3998 0.0002 -0.9132 H 0 0 0 0 0 0 -6.7560 0.7163 1.3468 H 0 0 0 0 0 0 -6.8628 2.2534 -1.6630 H 0 0 0 0 0 0 -7.3207 2.5022 0.0167 H 0 0 0 0 0 0 -6.0108 3.4496 -0.6708 H 0 0 0 0 0 0 -2.0829 3.7107 -3.3465 H 0 0 0 0 0 0 -2.3763 2.3259 -4.3988 H 0 0 0 0 0 0 -0.4736 1.4548 -1.8046 H 0 0 0 0 0 0 3.9320 0.0083 -0.5035 H 0 0 0 0 0 0 4.9208 0.6337 -2.8872 H 0 0 0 0 0 0 2.8365 0.8923 1.1872 H 0 0 0 0 0 0 1.3458 0.5243 2.0481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 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 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03424585 > -15.8034 > 7.65697e-05 > 1 > ZINC03424585-1322 $$$$ ZINC03428816 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.4049 8.2985 0.0002 C 0 0 0 0 0 0 1.3305 8.6597 1.4585 C 0 0 0 0 0 0 1.3677 9.9544 1.9356 C 0 0 0 0 0 0 1.2635 10.0826 3.6701 S 0 0 0 0 0 0 1.1621 8.3424 3.8315 C 0 0 0 0 0 0 1.2104 7.7045 2.5552 C 0 0 0 0 0 0 1.1320 6.2905 2.6240 C 0 0 0 0 0 0 1.0236 5.6727 3.8143 N 0 0 0 0 0 0 0.9910 6.4061 4.9232 C 0 0 0 0 0 0 1.0526 7.7282 5.0417 N 0 0 0 0 0 0 1.1620 5.5194 1.5230 N 0 0 0 0 0 0 1.0892 4.0662 1.4801 C 0 0 0 0 0 0 1.1517 3.5295 0.0443 C 0 0 0 0 0 0 1.0762 2.0155 0.0021 C 0 0 0 0 0 0 -0.1777 1.3721 -0.0889 C 0 0 0 0 0 0 -0.2484 -0.0350 -0.1229 C 0 0 0 0 0 0 0.9352 -0.7942 -0.0607 C 0 0 0 0 0 0 2.1899 -0.1611 0.0279 C 0 0 0 0 0 0 2.2591 1.2463 0.0616 C 0 0 0 0 0 0 0.8331 -2.5807 -0.1283 S 0 0 0 0 0 0 2.1735 -3.1212 -0.3896 O 0 0 0 0 0 0 0.0151 -3.0694 0.9885 O 0 0 0 0 0 0 -0.0649 -2.8542 -1.5449 N 0 0 0 0 0 0 1.4850 11.2058 1.1269 C 0 0 0 0 0 0 2.2704 7.6681 -0.2060 H 0 0 0 0 0 0 0.5118 7.7599 -0.3184 H 0 0 0 0 0 0 1.4917 9.1741 -0.6429 H 0 0 0 0 0 0 0.9031 5.8548 5.8479 H 0 0 0 0 0 0 1.2441 6.0180 0.6517 H 0 0 0 0 0 0 0.1642 3.7443 1.9615 H 0 0 0 0 0 0 1.9085 3.6538 2.0713 H 0 0 0 0 0 0 2.0757 3.8508 -0.4387 H 0 0 0 0 0 0 0.3332 3.9407 -0.5482 H 0 0 0 0 0 0 -1.0883 1.9531 -0.1285 H 0 0 0 0 0 0 -1.2002 -0.5420 -0.1911 H 0 0 0 0 0 0 3.0898 -0.7575 0.0733 H 0 0 0 0 0 0 3.2222 1.7310 0.1373 H 0 0 0 0 0 0 0.5388 -2.6862 -2.3461 H 0 0 0 0 0 0 -0.3827 -3.8207 -1.5320 H 0 0 0 0 0 0 1.4907 12.0912 1.7634 H 0 0 0 0 0 0 2.4084 11.2086 0.5476 H 0 0 0 0 0 0 0.6479 11.3009 0.4351 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 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 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 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 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03428816 > -53.9731 > 7.05102e-05 > 1 > ZINC03428816-1323 $$$$ ZINC03430767 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.4358 12.3067 0.5337 C 0 0 0 0 0 0 -7.2297 11.0971 0.0329 C 0 0 0 0 0 0 -6.3687 9.9749 -0.0388 O 0 0 0 0 0 0 -6.8545 8.7915 -0.4564 C 0 0 0 0 0 0 -8.0269 8.6122 -0.7902 O 0 0 0 0 0 0 -5.8511 7.7181 -0.4798 C 0 0 0 0 0 0 -5.9731 6.3948 -0.8402 C 0 0 0 0 0 0 -4.7376 5.6877 -0.7153 C 0 0 0 0 0 0 -3.6832 6.4452 -0.2698 C 0 0 0 0 0 0 -4.2157 8.0904 0.0130 S 0 0 0 0 0 0 -2.4231 5.9739 -0.0776 N 0 0 0 0 0 0 -1.3118 6.6227 0.3230 C 0 0 0 0 0 0 -1.2738 7.8251 0.5736 O 0 0 0 0 0 0 -0.1640 5.7214 0.4193 C 0 0 0 0 0 0 -0.3068 4.5074 1.0059 C 0 0 0 0 0 0 0.8147 3.5947 1.1876 C 0 0 0 0 0 0 0.7088 2.4755 1.6755 O 0 0 0 0 0 0 2.0090 4.0474 0.7724 N 0 0 0 0 0 0 2.7903 3.4259 0.9054 H 0 0 0 0 0 0 2.2461 5.2956 0.1475 C 0 0 0 0 0 0 1.1658 6.1837 -0.0642 C 0 0 0 0 0 0 1.4207 7.4071 -0.7336 C 0 0 0 0 0 0 2.7243 7.7380 -1.1525 C 0 0 0 0 0 0 3.7903 6.8501 -0.9183 C 0 0 0 0 0 0 3.5514 5.6248 -0.2701 C 0 0 0 0 0 0 -7.2395 5.7400 -1.3125 C 0 0 0 0 0 0 -7.0723 13.1889 0.6001 H 0 0 0 0 0 0 -6.0190 12.1184 1.5234 H 0 0 0 0 0 0 -5.6100 12.5385 -0.1394 H 0 0 0 0 0 0 -7.6514 11.3041 -0.9518 H 0 0 0 0 0 0 -8.0596 10.8847 0.7086 H 0 0 0 0 0 0 -4.6699 4.6378 -0.9606 H 0 0 0 0 0 0 -2.2852 4.9962 -0.2732 H 0 0 0 0 0 0 -1.2607 4.1909 1.4022 H 0 0 0 0 0 0 0.6302 8.1146 -0.9355 H 0 0 0 0 0 0 2.9040 8.6781 -1.6544 H 0 0 0 0 0 0 4.7891 7.1076 -1.2402 H 0 0 0 0 0 0 4.3732 4.9440 -0.1024 H 0 0 0 0 0 0 -7.6170 6.2176 -2.2172 H 0 0 0 0 0 0 -7.0906 4.6842 -1.5390 H 0 0 0 0 0 0 -8.0225 5.8039 -0.5562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03430767 > -10.3834 > 7.13052e-05 > 1 > ZINC03430767-1324 $$$$ ZINC03430828 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5365 10.9143 4.6502 C 0 0 0 0 0 0 -1.7822 11.9170 3.5348 C 0 0 0 0 0 0 -2.6254 13.0222 3.7783 C 0 0 0 0 0 0 -2.8742 13.9663 2.7650 C 0 0 0 0 0 0 -2.2766 13.8107 1.5014 C 0 0 0 0 0 0 -1.4336 12.7116 1.2524 C 0 0 0 0 0 0 -1.1850 11.7525 2.2600 C 0 0 0 0 0 0 -0.3600 10.7070 2.0462 N 0 0 0 0 0 0 -0.1518 9.8238 1.0147 C 0 0 0 0 0 0 0.6522 8.8293 1.3357 N 0 0 0 0 0 0 0.8370 7.9894 0.3221 C 0 0 0 0 0 0 0.3105 8.0606 -0.8980 N 0 0 0 0 0 0 -0.4696 9.1085 -1.0279 C 0 0 0 0 0 0 -0.7539 10.0399 -0.1457 N 0 0 0 0 0 0 -1.0568 9.2449 -2.2442 N 0 0 0 0 0 0 1.6971 6.7802 0.6010 C 0 0 0 0 0 0 0.9536 5.5904 0.4243 O 0 0 0 0 0 0 1.5884 4.4277 0.4023 C 0 0 0 0 0 0 2.7944 4.3054 0.6202 O 0 0 0 0 0 0 0.7175 3.2666 0.1512 C 0 0 0 0 0 0 1.0158 1.9462 0.3541 C 0 0 0 0 0 0 -0.1133 1.1705 -0.0218 C 0 0 0 0 0 0 -1.0736 2.0346 -0.4613 C 0 0 0 0 0 0 -0.5814 3.3280 -0.3742 N 0 0 0 0 0 0 -1.3431 4.4969 -0.7927 C 0 0 0 0 0 0 -0.4882 10.9276 4.9488 H 0 0 0 0 0 0 -2.1400 11.1400 5.5295 H 0 0 0 0 0 0 -1.7931 9.9073 4.3196 H 0 0 0 0 0 0 -3.0880 13.1525 4.7457 H 0 0 0 0 0 0 -3.5214 14.8098 2.9574 H 0 0 0 0 0 0 -2.4616 14.5339 0.7210 H 0 0 0 0 0 0 -0.9780 12.6129 0.2781 H 0 0 0 0 0 0 0.0686 10.3624 2.8866 H 0 0 0 0 0 0 -1.4708 10.1399 -2.4450 H 0 0 0 0 0 0 -0.6664 8.7092 -3.0005 H 0 0 0 0 0 0 2.0887 6.8220 1.6184 H 0 0 0 0 0 0 2.5498 6.8005 -0.0795 H 0 0 0 0 0 0 1.9564 1.5812 0.7419 H 0 0 0 0 0 0 -0.2092 0.0949 0.0203 H 0 0 0 0 0 0 -2.0681 1.8398 -0.8381 H 0 0 0 0 0 0 -0.7611 5.0943 -1.4956 H 0 0 0 0 0 0 -2.2656 4.1923 -1.2874 H 0 0 0 0 0 0 -1.6015 5.1043 0.0750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03430828 > -221.372 > 0.000113789 > 1 > ZINC03430828-1325 $$$$ ZINC03437006 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.1850 12.4043 4.6584 C 0 0 0 0 0 0 0.4698 11.1005 4.5079 C 0 0 0 0 0 0 -0.3839 10.4742 5.3710 C 0 0 0 0 0 0 -0.8092 9.2636 4.7648 C 0 0 0 0 0 0 -0.2033 9.1680 3.5450 C 0 0 0 0 0 0 0.5903 10.2990 3.3769 N 0 0 0 0 0 0 1.4013 10.5917 2.2024 C 0 0 0 0 0 0 -0.3265 8.1047 2.5027 C 0 0 0 0 0 0 -1.1979 8.5808 1.4351 N 0 0 2 0 0 0 -0.7558 8.2918 -0.1920 S 0 0 0 0 0 0 0.6692 8.6304 -0.3223 O 0 0 0 0 0 0 -1.7662 8.9521 -1.0279 O 0 0 0 0 0 0 -0.9414 6.5172 -0.3487 C 0 0 0 0 0 0 -2.1072 5.8956 0.1345 C 0 0 0 0 0 0 -2.2450 4.4966 0.0389 C 0 0 0 0 0 0 -1.2102 3.7135 -0.5316 C 0 0 0 0 0 0 -0.0498 4.3533 -1.0222 C 0 0 0 0 0 0 0.0899 5.7523 -0.9244 C 0 0 0 0 0 0 -1.2897 2.3020 -0.6780 N 0 0 0 0 0 0 -2.0320 1.4240 0.0182 C 0 0 0 0 0 0 -2.7731 1.7195 0.9512 O 0 0 0 0 0 0 -1.8977 -0.0354 -0.3941 C 0 0 0 0 0 0 0.9448 13.0799 3.8373 H 0 0 0 0 0 0 0.8990 12.8983 5.5872 H 0 0 0 0 0 0 2.2648 12.2569 4.6807 H 0 0 0 0 0 0 -0.6796 10.8505 6.3401 H 0 0 0 0 0 0 -1.4941 8.5377 5.1790 H 0 0 0 0 0 0 0.7547 10.8560 1.3656 H 0 0 0 0 0 0 2.0860 11.4175 2.3876 H 0 0 0 0 0 0 1.9961 9.7204 1.9295 H 0 0 0 0 0 0 -0.7530 7.1973 2.9314 H 0 0 0 0 0 0 0.6542 7.8309 2.1122 H 0 0 0 0 0 0 -1.4409 9.5606 1.5699 H 0 0 0 0 0 0 -2.8901 6.4980 0.5722 H 0 0 0 0 0 0 -3.1564 4.0458 0.4039 H 0 0 0 0 0 0 0.7486 3.7783 -1.4684 H 0 0 0 0 0 0 0.9805 6.2442 -1.2882 H 0 0 0 0 0 0 -0.6700 1.8961 -1.3603 H 0 0 0 0 0 0 -2.1633 -0.1649 -1.4432 H 0 0 0 0 0 0 -0.8770 -0.3852 -0.2404 H 0 0 0 0 0 0 -2.5633 -0.6599 0.2029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 M END > ZINC03437006 > -32.3435 > 7.62309e-05 > 1 > 9_R_10_8_33 > 9_R_10_8_33 > ZINC03437006-1326 $$$$ ZINC03439903 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.7427 3.6186 -4.3203 C 0 0 0 0 0 0 7.1007 4.7502 -3.3709 C 0 0 0 0 0 0 8.1501 5.6290 -3.7145 C 0 0 0 0 0 0 8.5057 6.6854 -2.8556 C 0 0 0 0 0 0 7.8090 6.8701 -1.6479 C 0 0 0 0 0 0 6.7607 5.9981 -1.2999 C 0 0 0 0 0 0 6.4023 4.9278 -2.1503 C 0 0 0 0 0 0 5.3843 4.0972 -1.8445 N 0 0 0 0 0 0 4.9300 3.4859 -0.7008 C 0 0 0 0 0 0 3.9780 2.6029 -0.9267 N 0 0 0 0 0 0 3.5592 2.0234 0.1948 C 0 0 0 0 0 0 4.0018 2.2298 1.4310 N 0 0 0 0 0 0 4.9481 3.1403 1.4588 C 0 0 0 0 0 0 5.4814 3.8079 0.4602 N 0 0 0 0 0 0 5.4520 3.4149 2.6891 N 0 0 0 0 0 0 2.4228 1.0416 0.0497 C 0 0 0 0 0 0 1.1791 1.7112 -0.0071 O 0 0 0 0 0 0 0.0810 0.9963 -0.2256 C 0 0 0 0 0 0 0.0625 -0.2260 -0.3808 O 0 0 0 0 0 0 -1.1274 1.8161 -0.2644 C 0 0 0 0 0 0 -2.4339 1.4607 -0.4612 C 0 0 0 0 0 0 -3.1969 2.6603 -0.4011 C 0 0 0 0 0 0 -2.3034 3.6683 -0.1714 C 0 0 0 0 0 0 -1.0403 3.1677 -0.0861 O 0 0 0 0 0 0 -2.4323 5.1425 -0.0030 C 0 0 0 0 0 0 5.7362 3.7584 -4.7149 H 0 0 0 0 0 0 7.4318 3.5724 -5.1636 H 0 0 0 0 0 0 6.7849 2.6600 -3.8022 H 0 0 0 0 0 0 8.6899 5.4978 -4.6409 H 0 0 0 0 0 0 9.3103 7.3547 -3.1240 H 0 0 0 0 0 0 8.0746 7.6815 -0.9866 H 0 0 0 0 0 0 6.2320 6.1614 -0.3721 H 0 0 0 0 0 0 4.9476 3.6872 -2.6506 H 0 0 0 0 0 0 5.2362 2.7672 3.4274 H 0 0 0 0 0 0 6.3207 3.9218 2.7193 H 0 0 0 0 0 0 2.4306 0.3456 0.8900 H 0 0 0 0 0 0 2.5758 0.4558 -0.8582 H 0 0 0 0 0 0 -2.7888 0.4539 -0.6279 H 0 0 0 0 0 0 -4.2659 2.7712 -0.5120 H 0 0 0 0 0 0 -2.0678 5.4515 0.9766 H 0 0 0 0 0 0 -1.8522 5.6689 -0.7611 H 0 0 0 0 0 0 -3.4719 5.4571 -0.0927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03439903 > -229.175 > 8.10545e-05 > 1 > ZINC03439903-1327 $$$$ ZINC03440590 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 1.1016 10.2637 2.2765 C 0 0 0 0 0 0 1.0832 9.6613 3.6723 C 0 0 0 0 0 0 1.0448 10.5207 4.7890 C 0 0 0 0 0 0 1.0271 9.9905 6.0894 C 0 0 0 0 0 0 1.0478 8.5980 6.2797 C 0 0 0 0 0 0 1.0864 7.7259 5.1672 C 0 0 0 0 0 0 1.1046 8.2529 3.8424 C 0 0 0 0 0 0 1.1414 7.4467 2.7556 N 0 0 0 0 0 0 1.1613 6.1220 2.9293 C 0 0 0 0 0 0 1.1460 5.5074 4.1905 C 0 0 0 0 0 0 1.1077 6.3197 5.3382 C 0 0 0 0 0 0 1.0907 5.6689 6.7117 C 0 0 0 0 0 0 1.1974 5.4190 1.7933 N 0 0 0 0 0 0 1.2268 3.9734 1.6431 C 0 0 0 0 0 0 1.2634 3.5510 0.1688 C 0 0 0 0 0 0 1.2939 2.0424 0.0165 C 0 0 0 0 0 0 0.0860 1.3158 -0.0682 C 0 0 0 0 0 0 0.1139 -0.0869 -0.2019 C 0 0 0 0 0 0 1.3501 -0.7585 -0.2457 C 0 0 0 0 0 0 2.5595 -0.0416 -0.1658 C 0 0 0 0 0 0 2.5301 1.3612 -0.0322 C 0 0 0 0 0 0 1.3720 -2.5387 -0.4357 S 0 0 0 0 0 0 2.7329 -2.9596 -0.7933 O 0 0 0 0 0 0 0.6476 -3.1599 0.6800 O 0 0 0 0 0 0 0.4260 -2.7822 -1.8262 N 0 0 0 0 0 0 0.2364 9.9201 1.7085 H 0 0 0 0 0 0 1.0818 11.3530 2.3021 H 0 0 0 0 0 0 2.0012 9.9513 1.7452 H 0 0 0 0 0 0 1.0287 11.5925 4.6523 H 0 0 0 0 0 0 0.9976 10.6549 6.9425 H 0 0 0 0 0 0 1.0336 8.2160 7.2886 H 0 0 0 0 0 0 1.1631 4.4321 4.2809 H 0 0 0 0 0 0 0.1879 5.9487 7.2554 H 0 0 0 0 0 0 1.1114 4.5814 6.6384 H 0 0 0 0 0 0 1.9596 5.9800 7.2922 H 0 0 0 0 0 0 1.2050 5.9881 0.9606 H 0 0 0 0 0 0 0.3472 3.5486 2.1292 H 0 0 0 0 0 0 2.1016 3.5808 2.1636 H 0 0 0 0 0 0 2.1394 3.9757 -0.3239 H 0 0 0 0 0 0 0.3923 3.9435 -0.3580 H 0 0 0 0 0 0 -0.8642 1.8295 -0.0282 H 0 0 0 0 0 0 -0.8017 -0.6570 -0.2671 H 0 0 0 0 0 0 3.5007 -0.5710 -0.2039 H 0 0 0 0 0 0 3.4587 1.9104 0.0352 H 0 0 0 0 0 0 0.9725 -2.5093 -2.6397 H 0 0 0 0 0 0 0.1843 -3.7694 -1.8721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 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 13 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03440590 > -51.6049 > 6.95256e-05 > 1 > ZINC03440590-1328 $$$$ ZINC03443309 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.2132 -0.9524 2.4363 C 0 0 0 0 0 0 -5.4830 -0.2578 1.3013 C 0 0 0 0 0 0 -4.0847 -0.3971 1.1901 C 0 0 0 0 0 0 -3.3847 0.2358 0.1462 C 0 0 0 0 0 0 -4.0732 1.0238 -0.8052 C 0 0 0 0 0 0 -5.4748 1.1589 -0.6892 C 0 0 0 0 0 0 -6.1832 0.5255 0.3542 C 0 0 0 0 0 0 -7.6890 0.6969 0.4413 C 0 0 0 0 0 0 -3.3645 1.7113 -1.9226 C 0 0 0 0 0 0 -3.9376 2.3824 -2.7824 O 0 0 0 0 0 0 -2.0333 1.5292 -1.8962 O 0 0 0 0 0 0 -1.2289 2.1112 -2.9177 C 0 0 0 0 0 0 0.2505 1.8039 -2.6716 C 0 0 0 0 0 0 1.0510 1.9714 -3.5893 O 0 0 0 0 0 0 0.5816 1.3934 -1.4339 N 0 0 0 0 0 0 1.7902 1.0326 -0.9208 C 0 0 0 0 0 0 2.0647 0.7993 0.4155 C 0 0 0 0 0 0 3.4148 0.3802 0.6466 C 0 0 0 0 0 0 4.1686 0.3266 -0.4932 C 0 0 0 0 0 0 3.2345 0.7684 -1.8873 S 0 0 0 0 0 0 1.0495 0.9297 1.5077 C 0 0 0 0 0 0 -0.1572 0.8061 1.3263 O 0 0 0 0 0 0 1.5268 1.2734 2.6980 N 0 0 0 0 0 0 -6.9485 -1.6546 2.0433 H 0 0 0 0 0 0 -5.5241 -1.5102 3.0707 H 0 0 0 0 0 0 -6.7277 -0.2229 3.0618 H 0 0 0 0 0 0 -3.5348 -0.9914 1.9055 H 0 0 0 0 0 0 -2.3142 0.1050 0.0907 H 0 0 0 0 0 0 -6.0114 1.7577 -1.4123 H 0 0 0 0 0 0 -8.1877 -0.2696 0.3690 H 0 0 0 0 0 0 -7.9659 1.1623 1.3873 H 0 0 0 0 0 0 -8.0656 1.3279 -0.3642 H 0 0 0 0 0 0 -1.3592 3.1946 -2.9411 H 0 0 0 0 0 0 -1.5144 1.7191 -3.8957 H 0 0 0 0 0 0 -0.1987 1.3350 -0.7893 H 0 0 0 0 0 0 3.7841 0.1274 1.6294 H 0 0 0 0 0 0 5.2059 0.0469 -0.6113 H 0 0 0 0 0 0 2.5105 1.4466 2.8163 H 0 0 0 0 0 0 0.8685 1.4047 3.4488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 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 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03443309 > -25.0811 > 0.000142156 > 1 > ZINC03443309-1329 $$$$ ZINC03443406 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 2.1560 0.4707 -1.4528 C 0 0 0 0 0 0 1.1199 1.5746 -1.2911 C 0 0 0 0 0 0 1.2333 2.6028 -1.9520 O 0 0 0 0 0 0 0.1426 1.3317 -0.4007 N 0 0 0 0 0 0 -0.9613 2.1457 -0.0241 C 0 0 0 0 0 0 -1.6446 1.7974 1.1593 C 0 0 0 0 0 0 -2.7571 2.5419 1.5952 C 0 0 0 0 0 0 -3.2118 3.6536 0.8468 C 0 0 0 0 0 0 -2.5375 3.9924 -0.3443 C 0 0 0 0 0 0 -1.4252 3.2479 -0.7801 C 0 0 0 0 0 0 -4.3256 4.4602 1.2068 N 0 0 0 0 0 0 -5.0983 4.4442 2.3086 C 0 0 0 0 0 0 -4.9574 3.6788 3.2597 O 0 0 0 0 0 0 -6.2151 5.4908 2.3578 C 0 0 0 0 0 0 -6.4292 6.0111 1.0475 O 0 0 0 0 0 0 -6.9447 7.2824 0.9338 C 0 0 0 0 0 0 -7.8819 7.7833 1.8713 C 0 0 0 0 0 0 -8.4309 9.0691 1.7213 C 0 0 0 0 0 0 -8.0562 9.8686 0.6292 C 0 0 0 0 0 0 -7.1309 9.3791 -0.3119 C 0 0 0 0 0 0 -6.5627 8.0900 -0.1738 C 0 0 0 0 0 0 -5.5797 7.6246 -1.1795 N 0 3 0 0 0 0 -5.6242 8.1318 -2.2956 O 0 0 0 0 0 0 -4.7484 6.7797 -0.8547 O 0 5 0 0 0 0 -9.3240 9.5333 2.6248 F 0 0 0 0 0 0 2.6855 0.3016 -0.5154 H 0 0 0 0 0 0 1.6811 -0.4593 -1.7653 H 0 0 0 0 0 0 2.8892 0.7479 -2.2110 H 0 0 0 0 0 0 0.2281 0.4632 0.1010 H 0 0 0 0 0 0 -1.3211 0.9556 1.7534 H 0 0 0 0 0 0 -3.2429 2.2330 2.5074 H 0 0 0 0 0 0 -2.8662 4.8310 -0.9414 H 0 0 0 0 0 0 -0.9497 3.5413 -1.7037 H 0 0 0 0 0 0 -4.5869 5.1737 0.5364 H 0 0 0 0 0 0 -7.1295 5.0301 2.7337 H 0 0 0 0 0 0 -5.9122 6.2719 3.0574 H 0 0 0 0 0 0 -8.2082 7.1862 2.7094 H 0 0 0 0 0 0 -8.4821 10.8551 0.5155 H 0 0 0 0 0 0 -6.8486 10.0031 -1.1479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03443406 > 15.7985 > 8.68039e-05 > 1 > ZINC03443406-1330 $$$$ ZINC03447011 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.3900 -8.9298 -3.7772 C 0 0 0 0 0 0 4.0588 -7.7915 -2.8289 C 0 0 0 0 0 0 3.1705 -8.0177 -1.7584 C 0 0 0 0 0 0 2.8463 -6.9798 -0.8648 C 0 0 0 0 0 0 3.4100 -5.6911 -1.0285 C 0 0 0 0 0 0 4.2974 -5.4738 -2.1008 C 0 0 0 0 0 0 4.6275 -6.5085 -3.0012 C 0 0 0 0 0 0 5.5896 -6.2264 -4.1414 C 0 0 0 0 0 0 3.1535 -4.6083 -0.2131 O 0 0 0 0 0 0 2.2890 -4.7530 0.9198 C 0 0 1 0 0 0 1.4021 -5.3327 0.6635 H 0 0 0 0 0 0 3.0518 -5.4109 2.0857 C 0 0 0 0 0 0 1.7647 -3.3640 1.3189 C 0 0 0 0 0 0 1.1602 -3.2208 2.3806 O 0 0 0 0 0 0 2.0238 -2.3753 0.4471 N 0 0 0 0 0 0 1.6900 -0.9959 0.5013 C 0 0 0 0 0 0 0.6695 -0.4683 1.3276 C 0 0 0 0 0 0 0.3833 0.9110 1.3101 C 0 0 0 0 0 0 1.1111 1.7858 0.4772 C 0 0 0 0 0 0 2.1132 1.2553 -0.3663 C 0 0 0 0 0 0 2.3982 -0.1244 -0.3529 C 0 0 0 0 0 0 0.7829 3.2497 0.4663 C 0 0 0 0 0 0 -0.3521 3.6672 0.6590 O 0 0 0 0 0 0 1.8084 4.0756 0.3063 N 0 0 0 0 0 0 4.1001 -8.6743 -4.7965 H 0 0 0 0 0 0 5.4595 -9.1404 -3.7621 H 0 0 0 0 0 0 3.8657 -9.8448 -3.5005 H 0 0 0 0 0 0 2.7295 -8.9933 -1.6139 H 0 0 0 0 0 0 2.1644 -7.2075 -0.0609 H 0 0 0 0 0 0 4.7306 -4.4928 -2.2280 H 0 0 0 0 0 0 5.1057 -6.4037 -5.1020 H 0 0 0 0 0 0 5.9339 -5.1921 -4.1267 H 0 0 0 0 0 0 6.4660 -6.8708 -4.0694 H 0 0 0 0 0 0 2.4063 -5.5372 2.9557 H 0 0 0 0 0 0 3.4350 -6.3944 1.8182 H 0 0 0 0 0 0 3.9009 -4.7988 2.3907 H 0 0 0 0 0 0 2.5911 -2.6827 -0.3299 H 0 0 0 0 0 0 0.0836 -1.1026 1.9759 H 0 0 0 0 0 0 -0.4027 1.3012 1.9418 H 0 0 0 0 0 0 2.6589 1.8984 -1.0407 H 0 0 0 0 0 0 3.1676 -0.5079 -1.0071 H 0 0 0 0 0 0 2.7395 3.7050 0.2269 H 0 0 0 0 0 0 1.6222 5.0644 0.3307 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03447011 > 10_S_9_13_12_11 > -21.2161 > 8.01401e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03447011-1331 $$$$ ZINC03447015 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.9014 4.1730 -0.1363 C 0 0 0 0 0 0 3.6565 3.3057 -0.0833 C 0 0 0 0 0 0 2.8752 3.2874 1.0892 C 0 0 0 0 0 0 1.7176 2.4914 1.1598 C 0 0 0 0 0 0 1.3168 1.7005 0.0665 C 0 0 0 0 0 0 2.1046 1.7207 -1.1113 C 0 0 0 0 0 0 3.2676 2.5169 -1.1910 C 0 0 0 0 0 0 4.0854 2.5145 -2.4707 C 0 0 0 0 0 0 0.1706 0.9520 0.2378 O 0 0 0 0 0 0 -0.3312 0.1511 -0.8383 C 0 0 2 0 0 0 0.4761 -0.3927 -1.3290 H 0 0 0 0 0 0 -1.0879 1.0329 -1.8497 C 0 0 0 0 0 0 -1.2558 -0.9315 -0.2587 C 0 0 0 0 0 0 -1.8789 -1.6707 -1.0197 O 0 0 0 0 0 0 -1.2989 -1.0009 1.0822 N 0 0 0 0 0 0 -2.0243 -1.8745 1.9358 C 0 0 0 0 0 0 -3.1184 -2.6639 1.5078 C 0 0 0 0 0 0 -3.7958 -3.4971 2.4198 C 0 0 0 0 0 0 -3.3901 -3.5595 3.7722 C 0 0 0 0 0 0 -2.3171 -2.7518 4.2025 C 0 0 0 0 0 0 -1.6391 -1.9180 3.2921 C 0 0 0 0 0 0 -4.1075 -4.4336 4.7586 C 0 0 0 0 0 0 -4.1992 -4.1410 5.9445 O 0 0 0 0 0 0 -4.5741 -5.5831 4.2889 N 0 0 0 0 0 0 5.7858 3.5614 -0.3159 H 0 0 0 0 0 0 4.8197 4.9100 -0.9353 H 0 0 0 0 0 0 5.0525 4.7112 0.7998 H 0 0 0 0 0 0 3.1576 3.8849 1.9438 H 0 0 0 0 0 0 1.1283 2.4897 2.0648 H 0 0 0 0 0 0 1.8336 1.1339 -1.9744 H 0 0 0 0 0 0 5.1008 2.1701 -2.2739 H 0 0 0 0 0 0 3.6507 1.8567 -3.2237 H 0 0 0 0 0 0 4.1349 3.5180 -2.8936 H 0 0 0 0 0 0 -1.4762 0.4371 -2.6766 H 0 0 0 0 0 0 -1.9337 1.5315 -1.3757 H 0 0 0 0 0 0 -0.4485 1.8047 -2.2753 H 0 0 0 0 0 0 -0.6863 -0.3309 1.5256 H 0 0 0 0 0 0 -3.4667 -2.6375 0.4863 H 0 0 0 0 0 0 -4.6393 -4.0735 2.0705 H 0 0 0 0 0 0 -2.0127 -2.7744 5.2399 H 0 0 0 0 0 0 -0.8175 -1.3141 3.6491 H 0 0 0 0 0 0 -4.4228 -5.8249 3.3245 H 0 0 0 0 0 0 -5.0322 -6.2047 4.9342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03447015 > 10_R_9_13_12_11 > -22.0296 > 7.20061e-05 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC03447015-1332 $$$$ ZINC03447830 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0812 6.6330 -1.4998 C 0 0 0 0 0 0 0.3240 5.5497 -0.5531 C 0 0 0 0 0 0 0.4652 5.5883 0.8049 C 0 0 0 0 0 0 0.8827 4.3030 1.2382 C 0 0 0 0 0 0 0.9935 3.5033 0.1366 C 0 0 0 0 0 0 0.6371 4.2617 -0.9738 N 0 0 0 0 0 0 0.6121 3.7867 -2.3498 C 0 0 0 0 0 0 1.3869 2.0645 0.0417 C 0 0 0 0 0 0 0.2002 1.2309 0.0745 N 0 0 0 0 0 0 0.1250 -0.0031 -0.4292 C 0 0 0 0 0 0 1.0826 -0.5839 -0.9321 O 0 0 0 0 0 0 -1.2054 -0.6839 -0.2852 C 0 0 0 0 0 0 -2.4141 0.0485 -0.3356 C 0 0 0 0 0 0 -3.6515 -0.6149 -0.2195 C 0 0 0 0 0 0 -3.7049 -2.0147 -0.0624 C 0 0 0 0 0 0 -2.4973 -2.7549 -0.0288 C 0 0 0 0 0 0 -1.2591 -2.0880 -0.1434 C 0 0 0 0 0 0 -2.4806 -4.5475 0.1599 S 0 0 0 0 0 0 -3.3987 -5.1729 -0.8000 O 0 0 0 0 0 0 -1.0829 -4.9898 0.2546 O 0 0 0 0 0 0 -3.1296 -4.8010 1.7116 N 0 0 0 0 0 0 -5.2601 -2.7555 0.0846 Cl 0 0 0 0 0 0 -1.0474 6.4132 -1.9542 H 0 0 0 0 0 0 -0.1681 7.5881 -0.9815 H 0 0 0 0 0 0 0.6548 6.7545 -2.2948 H 0 0 0 0 0 0 0.2906 6.4553 1.4264 H 0 0 0 0 0 0 1.0868 3.9980 2.2546 H 0 0 0 0 0 0 -0.0547 4.3949 -2.9598 H 0 0 0 0 0 0 1.6171 3.8322 -2.7695 H 0 0 0 0 0 0 0.2543 2.7581 -2.3911 H 0 0 0 0 0 0 2.0291 1.7959 0.8814 H 0 0 0 0 0 0 1.9736 1.8844 -0.8612 H 0 0 0 0 0 0 -0.6178 1.6315 0.5036 H 0 0 0 0 0 0 -2.4064 1.1204 -0.4751 H 0 0 0 0 0 0 -4.5714 -0.0491 -0.2561 H 0 0 0 0 0 0 -0.3416 -2.6600 -0.1274 H 0 0 0 0 0 0 -3.5124 -5.7434 1.7442 H 0 0 0 0 0 0 -2.3907 -4.6812 2.4001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 M END > ZINC03447830 > -29.255 > 0.00010072 > 1 > ZINC03447830-1333 $$$$ ZINC03448750 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.0600 -2.1068 -0.0016 C 0 0 0 0 0 0 -2.3320 -2.7114 0.0204 C 0 0 0 0 0 0 -3.5047 -1.9241 0.0489 C 0 0 0 0 0 0 -3.3743 -0.5173 0.0548 C 0 0 0 0 0 0 -2.1023 0.0872 0.0328 C 0 0 0 0 0 0 -0.9289 -0.7002 0.0044 C 0 0 0 0 0 0 0.3946 -0.0787 -0.0182 C 0 0 0 0 0 0 1.6628 -0.5895 -0.0532 C 0 0 0 0 0 0 2.5455 0.5263 -0.0582 C 0 0 0 0 0 0 1.7568 1.6422 -0.0261 C 0 0 0 0 0 0 0.4410 1.2833 -0.0016 O 0 0 0 0 0 0 2.1170 3.0694 -0.0146 C 0 0 0 0 0 0 3.2926 3.4247 -0.0295 O 0 0 0 0 0 0 1.0872 3.9237 0.0152 N 0 0 0 0 0 0 1.1970 5.3769 0.0140 C 0 0 0 0 0 0 1.4414 5.9041 1.4433 C 0 0 0 0 0 0 1.4833 7.4400 1.4754 C 0 0 0 0 0 0 0.2004 8.0415 0.8804 C 0 0 0 0 0 0 -0.0360 7.5274 -0.5480 C 0 0 0 0 0 0 -0.0822 5.9920 -0.5857 C 0 0 0 0 0 0 0.3184 9.4443 0.8380 O 0 0 0 0 0 0 -4.8387 -2.5579 0.0723 N 0 3 0 0 0 0 -5.8269 -1.8302 0.0982 O 0 0 0 0 0 0 -4.8993 -3.7838 0.0652 O 0 5 0 0 0 0 -0.1850 -2.7409 -0.0231 H 0 0 0 0 0 0 -2.4074 -3.7895 0.0153 H 0 0 0 0 0 0 -4.2575 0.1051 0.0762 H 0 0 0 0 0 0 -2.0411 1.1661 0.0378 H 0 0 0 0 0 0 1.9220 -1.6369 -0.0727 H 0 0 0 0 0 0 3.6260 0.5276 -0.0823 H 0 0 0 0 0 0 0.1658 3.5139 0.0212 H 0 0 0 0 0 0 2.0424 5.6660 -0.6158 H 0 0 0 0 0 0 0.6564 5.5494 2.1125 H 0 0 0 0 0 0 2.3813 5.5090 1.8320 H 0 0 0 0 0 0 2.3507 7.7862 0.9105 H 0 0 0 0 0 0 1.6254 7.7820 2.5011 H 0 0 0 0 0 0 -0.6550 7.7837 1.5078 H 0 0 0 0 0 0 0.7601 7.8823 -1.2047 H 0 0 0 0 0 0 -0.9659 7.9374 -0.9441 H 0 0 0 0 0 0 -0.2116 5.6590 -1.6164 H 0 0 0 0 0 0 -0.9589 5.6484 -0.0348 H 0 0 0 0 0 0 0.3971 9.7765 1.7200 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 22 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 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03448750 > -2.68667 > 0.000103184 > 1 > ZINC03448750-1334 $$$$ ZINC03451257 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.1926 -5.4670 -0.1750 C 0 0 0 0 0 0 3.8106 -6.4225 -1.1373 C 0 0 0 0 0 0 4.6603 -7.5015 -1.4426 C 0 0 0 0 0 0 5.9014 -7.6267 -0.7786 C 0 0 0 0 0 0 6.2818 -6.6720 0.1843 C 0 0 0 0 0 0 5.4358 -5.5830 0.4942 C 0 0 0 0 0 0 5.8785 -4.5944 1.5171 C 0 0 0 0 0 0 6.9094 -4.7116 2.1787 O 0 0 0 0 0 0 5.0395 -3.5524 1.6326 O 0 0 0 0 0 0 5.3164 -2.5312 2.5881 C 0 0 0 0 0 0 4.2616 -1.4259 2.4933 C 0 0 0 0 0 0 4.1347 -0.6411 3.4293 O 0 0 0 0 0 0 3.5467 -1.3821 1.3538 N 0 0 0 0 0 0 2.5080 -0.4993 0.9472 C 0 0 0 0 0 0 1.8775 0.4339 1.8061 C 0 0 0 0 0 0 0.8520 1.2675 1.3200 C 0 0 0 0 0 0 0.4397 1.1826 -0.0220 C 0 0 0 0 0 0 1.0448 0.2305 -0.8813 C 0 0 0 0 0 0 2.0779 -0.5926 -0.3942 C 0 0 0 0 0 0 0.6494 0.0960 -2.1929 O 0 0 0 0 0 0 -0.6033 0.7017 -2.4945 C 0 0 0 0 0 0 -0.6525 2.1123 -1.8868 C 0 0 0 0 0 0 -0.5542 2.0220 -0.4699 O 0 0 0 0 0 0 6.7224 -8.6498 -1.0589 N 0 0 0 0 0 0 4.1655 -8.6635 -2.6240 Cl 0 0 0 0 0 0 3.5153 -4.6543 0.0426 H 0 0 0 0 0 0 2.8612 -6.3327 -1.6441 H 0 0 0 0 0 0 7.2330 -6.7686 0.6893 H 0 0 0 0 0 0 6.2992 -2.0902 2.4117 H 0 0 0 0 0 0 5.3119 -2.9446 3.5984 H 0 0 0 0 0 0 3.8138 -2.0912 0.6886 H 0 0 0 0 0 0 2.1569 0.5341 2.8437 H 0 0 0 0 0 0 0.3829 1.9823 1.9796 H 0 0 0 0 0 0 2.5323 -1.3018 -1.0696 H 0 0 0 0 0 0 -0.7207 0.7499 -3.5772 H 0 0 0 0 0 0 -1.4158 0.0847 -2.1081 H 0 0 0 0 0 0 0.1571 2.7313 -2.2760 H 0 0 0 0 0 0 -1.5896 2.6055 -2.1450 H 0 0 0 0 0 0 7.5089 -8.8727 -0.4676 H 0 0 0 0 0 0 6.3892 -9.3905 -1.6626 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 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 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 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03451257 > -0.0836975 > 0.000134411 > 1 > ZINC03451257-1335 $$$$ ZINC03451805 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -6.7640 1.4269 2.0392 C 0 0 0 0 0 0 -5.5211 1.0293 1.2601 C 0 0 0 0 0 0 -4.6042 0.1584 1.8815 C 0 0 0 0 0 0 -3.4464 -0.2530 1.2063 C 0 0 0 0 0 0 -3.2029 0.1990 -0.0998 C 0 0 0 0 0 0 -4.1014 1.0772 -0.7530 C 0 0 0 0 0 0 -5.2743 1.5074 -0.0573 C 0 0 0 0 0 0 -6.2601 2.4811 -0.7050 C 0 0 0 0 0 0 -3.7790 1.4967 -2.1577 C 0 0 0 0 0 0 -4.6160 1.8282 -2.9987 O 0 0 0 0 0 0 -2.4571 1.4823 -2.4133 O 0 0 0 0 0 0 -1.9904 1.8658 -3.7040 C 0 0 0 0 0 0 -0.4600 1.9144 -3.7330 C 0 0 0 0 0 0 0.0949 2.3744 -4.7287 O 0 0 0 0 0 0 0.1830 1.4512 -2.6452 N 0 0 0 0 0 0 1.5171 1.3560 -2.3854 C 0 0 0 0 0 0 2.0827 0.9926 -1.1756 C 0 0 0 0 0 0 3.5134 0.9398 -1.2159 C 0 0 0 0 0 0 4.0347 1.2879 -2.4311 C 0 0 0 0 0 0 2.7803 1.6702 -3.5675 S 0 0 0 0 0 0 1.2888 0.6464 0.0440 C 0 0 0 0 0 0 0.1561 0.1790 0.0018 O 0 0 0 0 0 0 1.8581 0.9506 1.2042 N 0 0 0 0 0 0 -6.7383 2.4891 2.2831 H 0 0 0 0 0 0 -7.6639 1.2183 1.4600 H 0 0 0 0 0 0 -6.8430 0.8738 2.9753 H 0 0 0 0 0 0 -4.7853 -0.2040 2.8830 H 0 0 0 0 0 0 -2.7462 -0.9236 1.6830 H 0 0 0 0 0 0 -2.3139 -0.1568 -0.5995 H 0 0 0 0 0 0 -6.8419 1.9699 -1.4725 H 0 0 0 0 0 0 -6.9603 2.9299 -0.0043 H 0 0 0 0 0 0 -5.7325 3.3132 -1.1714 H 0 0 0 0 0 0 -2.3705 2.8529 -3.9748 H 0 0 0 0 0 0 -2.3364 1.1570 -4.4581 H 0 0 0 0 0 0 -0.4298 1.1272 -1.9055 H 0 0 0 0 0 0 4.1067 0.6433 -0.3636 H 0 0 0 0 0 0 5.0692 1.3346 -2.7404 H 0 0 0 0 0 0 2.7559 1.4038 1.2214 H 0 0 0 0 0 0 1.3373 0.7670 2.0465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 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 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03451805 > -15.424 > 0.000211222 > 1 > ZINC03451805-1336 $$$$ ZINC03451937 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -1.8444 2.9507 -0.7527 C 0 0 0 0 0 0 -1.1580 1.5495 -1.6733 S 0 0 0 0 0 0 0.2663 1.0656 -0.7419 C 0 0 0 0 0 0 1.5021 1.6443 -1.0950 C 0 0 0 0 0 0 2.6832 1.2742 -0.4258 C 0 0 0 0 0 0 2.6346 0.3163 0.6026 C 0 0 0 0 0 0 1.4040 -0.2670 0.9606 C 0 0 0 0 0 0 0.2083 0.0982 0.2988 C 0 0 0 0 0 0 -1.0779 -0.5421 0.7357 C 0 0 0 0 0 0 -2.0363 0.1164 1.1343 O 0 0 0 0 0 0 -1.0827 -1.8774 0.6815 N 0 0 0 0 0 0 -2.2219 -2.7000 1.0508 C 0 0 0 0 0 0 -2.0399 -4.1402 0.6046 C 0 0 0 0 0 0 -1.6834 -4.4296 -0.7323 C 0 0 0 0 0 0 -1.5102 -5.7658 -1.1465 C 0 0 0 0 0 0 -1.6935 -6.8103 -0.2202 C 0 0 0 0 0 0 -2.0579 -6.5324 1.1106 C 0 0 0 0 0 0 -2.2308 -5.1957 1.5233 C 0 0 0 0 0 0 -1.4935 -8.5140 -0.7333 S 0 0 0 0 0 0 -1.4136 -8.5597 -2.1990 O 0 0 0 0 0 0 -0.4813 -9.1625 0.1093 O 0 0 0 0 0 0 -2.9884 -9.2092 -0.3225 N 0 0 0 0 0 0 -2.7390 3.3264 -1.2489 H 0 0 0 0 0 0 -2.1132 2.6485 0.2596 H 0 0 0 0 0 0 -1.1152 3.7582 -0.6902 H 0 0 0 0 0 0 1.5435 2.3729 -1.8917 H 0 0 0 0 0 0 3.6252 1.7242 -0.7044 H 0 0 0 0 0 0 3.5403 0.0329 1.1202 H 0 0 0 0 0 0 1.3777 -0.9902 1.7634 H 0 0 0 0 0 0 -0.2567 -2.3401 0.3372 H 0 0 0 0 0 0 -2.3654 -2.6466 2.1313 H 0 0 0 0 0 0 -3.1306 -2.3052 0.5913 H 0 0 0 0 0 0 -1.5485 -3.6288 -1.4462 H 0 0 0 0 0 0 -1.2385 -5.9948 -2.1672 H 0 0 0 0 0 0 -2.1979 -7.3506 1.8027 H 0 0 0 0 0 0 -2.5074 -4.9875 2.5472 H 0 0 0 0 0 0 -3.6832 -8.9052 -1.0006 H 0 0 0 0 0 0 -2.8820 -10.2208 -0.3498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03451937 > -14.677 > 9.99144e-05 > 1 > ZINC03451937-1337 $$$$ ZINC03452289 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2927 9.5832 -0.5798 C 0 0 0 0 0 0 4.7478 9.3427 -0.1761 C 0 0 0 0 0 0 5.2090 8.0171 0.0512 C 0 0 0 0 0 0 6.5657 7.7952 0.3860 C 0 0 0 0 0 0 7.4648 8.8692 0.4765 C 0 0 0 0 0 0 7.0100 10.1799 0.2605 C 0 0 0 0 0 0 5.6564 10.4351 -0.0486 C 0 0 0 0 0 0 5.2382 11.8403 -0.2198 N 0 3 0 0 0 0 5.9885 12.5839 -0.8429 O 0 0 0 0 0 0 4.1864 12.2044 0.2963 O 0 5 0 0 0 0 4.2753 6.9432 -0.0047 N 0 0 0 0 0 0 4.4904 5.6580 -0.3336 C 0 0 0 0 0 0 5.5808 5.1933 -0.6551 O 0 0 0 0 0 0 3.2717 4.7398 -0.3124 C 0 0 0 0 0 0 3.1815 3.8856 -1.5904 C 0 0 0 0 0 0 1.9919 2.9537 -1.5634 C 0 0 0 0 0 0 2.2675 1.7609 -0.8938 N 0 0 0 0 0 0 3.1840 1.5918 -0.5150 H 0 0 0 0 0 0 1.3506 0.7978 -0.7240 C 0 0 0 0 0 0 1.6003 -0.2480 -0.1284 O 0 0 0 0 0 0 -0.0028 1.0892 -1.3088 C 0 0 0 0 0 0 -1.0629 0.1638 -1.2095 C 0 0 0 0 0 0 -2.3178 0.4711 -1.7702 C 0 0 0 0 0 0 -2.5119 1.7010 -2.4287 C 0 0 0 0 0 0 -1.4542 2.6263 -2.5284 C 0 0 0 0 0 0 -0.1936 2.3298 -1.9709 C 0 0 0 0 0 0 0.8455 3.2708 -2.0823 N 0 0 0 0 0 0 2.6863 9.7981 0.3007 H 0 0 0 0 0 0 3.2054 10.4252 -1.2667 H 0 0 0 0 0 0 2.8550 8.7345 -1.1040 H 0 0 0 0 0 0 6.9384 6.8003 0.5832 H 0 0 0 0 0 0 8.5007 8.6866 0.7239 H 0 0 0 0 0 0 7.7025 11.0056 0.3454 H 0 0 0 0 0 0 3.3142 7.1980 0.1547 H 0 0 0 0 0 0 2.3587 5.3254 -0.1932 H 0 0 0 0 0 0 3.3521 4.1005 0.5676 H 0 0 0 0 0 0 4.0952 3.3033 -1.7235 H 0 0 0 0 0 0 3.1083 4.5280 -2.4695 H 0 0 0 0 0 0 -0.9114 -0.7800 -0.7043 H 0 0 0 0 0 0 -3.1305 -0.2373 -1.6955 H 0 0 0 0 0 0 -3.4743 1.9359 -2.8595 H 0 0 0 0 0 0 -1.6130 3.5667 -3.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 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 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03452289 > -15.057 > 0.000188329 > 1 > ZINC03452289-1338 $$$$ ZINC03452289 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.6047 8.9620 -2.4304 C 0 0 0 0 0 0 5.1626 9.1821 -1.0237 C 0 0 0 0 0 0 4.8115 8.2870 0.0237 C 0 0 0 0 0 0 5.3608 8.4691 1.3146 C 0 0 0 0 0 0 6.2642 9.5134 1.5665 C 0 0 0 0 0 0 6.6061 10.4036 0.5359 C 0 0 0 0 0 0 6.0536 10.2632 -0.7556 C 0 0 0 0 0 0 6.4229 11.2608 -1.7790 N 0 3 0 0 0 0 7.5958 11.6162 -1.8283 O 0 0 0 0 0 0 5.5399 11.7127 -2.5011 O 0 5 0 0 0 0 3.8627 7.2582 -0.2376 N 0 0 0 0 0 0 3.7532 6.0476 0.3367 C 0 0 0 0 0 0 4.5006 5.6279 1.2173 O 0 0 0 0 0 0 2.6266 5.1628 -0.1820 C 0 0 0 0 0 0 3.0607 3.6965 -0.3068 C 0 0 0 0 0 0 1.9672 2.8659 -0.9342 C 0 0 0 0 0 0 1.9291 2.8451 -2.2596 N 0 0 0 0 0 0 0.2907 1.4883 -4.5150 H 0 0 0 0 0 0 0.9324 2.1610 -2.8341 C 0 0 0 0 0 0 0.9089 2.1206 -4.1961 O 0 0 0 0 0 0 -0.0532 1.5082 -2.0696 C 0 0 0 0 0 0 -1.1273 0.7841 -2.6381 C 0 0 0 0 0 0 -2.0728 0.1629 -1.7995 C 0 0 0 0 0 0 -1.9485 0.2662 -0.4018 C 0 0 0 0 0 0 -0.8788 0.9930 0.1542 C 0 0 0 0 0 0 0.0784 1.6205 -0.6643 C 0 0 0 0 0 0 1.0871 2.3116 -0.1124 N 0 0 0 0 0 0 3.6985 9.5511 -2.5746 H 0 0 0 0 0 0 5.3259 9.2539 -3.1940 H 0 0 0 0 0 0 4.3748 7.9166 -2.6331 H 0 0 0 0 0 0 5.0954 7.8144 2.1324 H 0 0 0 0 0 0 6.6845 9.6365 2.5543 H 0 0 0 0 0 0 7.2911 11.2151 0.7377 H 0 0 0 0 0 0 3.2358 7.4301 -1.0068 H 0 0 0 0 0 0 2.2923 5.5204 -1.1565 H 0 0 0 0 0 0 1.7751 5.2386 0.4945 H 0 0 0 0 0 0 3.3081 3.2862 0.6737 H 0 0 0 0 0 0 3.9650 3.6141 -0.9117 H 0 0 0 0 0 0 -1.2467 0.6991 -3.7068 H 0 0 0 0 0 0 -2.8978 -0.3928 -2.2264 H 0 0 0 0 0 0 -2.6730 -0.2091 0.2441 H 0 0 0 0 0 0 -0.7744 1.0802 1.2246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 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 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03452289 > -105.131 > 0.000106882 > 1 > ZINC03452289-1339 $$$$ ZINC03452854 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.6571 3.0466 -1.4780 C 0 0 0 0 0 0 1.8510 1.6485 -0.9287 C 0 0 0 0 0 0 1.8450 1.4269 0.4626 C 0 0 0 0 0 0 2.0280 0.1286 0.9767 C 0 0 0 0 0 0 2.2263 -0.9659 0.1005 C 0 0 0 0 0 0 2.2253 -0.7361 -1.2918 C 0 0 0 0 0 0 2.0423 0.5622 -1.8049 C 0 0 0 0 0 0 2.4072 -2.3087 0.5293 N 0 0 0 0 0 0 2.6385 -2.8047 1.7575 C 0 0 0 0 0 0 2.7733 -2.1334 2.7779 O 0 0 0 0 0 0 2.7827 -4.3236 1.8444 C 0 0 0 0 0 0 1.4612 -5.2326 0.9844 S 0 0 0 0 0 0 2.2833 -6.6000 0.2244 C 0 0 0 0 0 0 2.5161 -7.7430 1.0151 C 0 0 0 0 0 0 3.1334 -8.8813 0.4633 C 0 0 0 0 0 0 3.5127 -8.8918 -0.8969 C 0 0 0 0 0 0 3.2920 -7.7397 -1.6812 C 0 0 0 0 0 0 2.6840 -6.5852 -1.1391 C 0 0 0 0 0 0 2.4928 -5.4126 -2.0128 N 0 3 0 0 0 0 2.0762 -5.6146 -3.1482 O 0 0 0 0 0 0 2.8022 -4.3026 -1.5862 O 0 5 0 0 0 0 4.1882 -10.0836 -1.5069 C 0 0 0 0 0 0 5.0150 -9.9682 -2.4017 O 0 0 0 0 0 0 3.7901 -11.2724 -1.0743 N 0 0 0 0 0 0 1.1866 3.0177 -2.4612 H 0 0 0 0 0 0 1.0216 3.6386 -0.8188 H 0 0 0 0 0 0 2.6195 3.5502 -1.5715 H 0 0 0 0 0 0 1.6983 2.2506 1.1461 H 0 0 0 0 0 0 2.0057 0.0004 2.0479 H 0 0 0 0 0 0 2.3692 -1.5559 -1.9811 H 0 0 0 0 0 0 2.0498 0.7180 -2.8739 H 0 0 0 0 0 0 2.3778 -3.0052 -0.2054 H 0 0 0 0 0 0 3.7476 -4.5949 1.4158 H 0 0 0 0 0 0 2.8030 -4.6314 2.8902 H 0 0 0 0 0 0 2.2154 -7.7469 2.0533 H 0 0 0 0 0 0 3.3197 -9.7381 1.0947 H 0 0 0 0 0 0 3.6003 -7.7361 -2.7182 H 0 0 0 0 0 0 3.0599 -11.3456 -0.3869 H 0 0 0 0 0 0 4.2092 -12.0862 -1.4948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03452854 > -9.33734 > 7.65819e-05 > 1 > ZINC03452854-1340 $$$$ ZINC03454137 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.9006 4.6766 -1.7198 C 0 0 0 0 0 0 1.7263 4.2180 -0.2684 C 0 0 0 0 0 0 0.8316 3.0271 -0.1392 C 0 0 0 0 0 0 1.1862 1.7023 -0.0340 C 0 0 0 0 0 0 0.0499 0.8416 0.0654 C 0 0 0 0 0 0 -1.1482 1.5042 0.0367 C 0 0 0 0 0 0 -0.9031 3.2262 -0.1333 S 0 0 0 0 0 0 -2.5265 0.9732 0.0992 C 0 0 0 0 0 0 -2.7325 -0.2342 -0.0016 O 0 0 0 0 0 0 -3.5151 1.8505 0.3028 N 0 0 0 0 0 0 -4.9196 1.4905 0.4039 C 0 0 0 0 0 0 -5.8202 2.7097 0.3024 C 0 0 0 0 0 0 -6.8557 2.9040 1.2429 C 0 0 0 0 0 0 -7.6907 4.0361 1.1524 C 0 0 0 0 0 0 -7.4875 4.9722 0.1211 C 0 0 0 0 0 0 -6.4645 4.7829 -0.8277 C 0 0 0 0 0 0 -5.6304 3.6505 -0.7355 C 0 0 0 0 0 0 -8.5674 6.3958 0.0064 S 0 0 0 0 0 0 -8.4815 7.1765 1.2466 O 0 0 0 0 0 0 -8.3821 7.0240 -1.3081 O 0 0 0 0 0 0 -10.1151 5.6949 -0.0225 N 0 0 0 0 0 0 2.6004 1.2067 -0.0281 C 0 0 0 0 0 0 2.5573 5.5447 -1.7789 H 0 0 0 0 0 0 2.3364 3.8857 -2.3309 H 0 0 0 0 0 0 0.9435 4.9520 -2.1635 H 0 0 0 0 0 0 1.3189 5.0399 0.3216 H 0 0 0 0 0 0 2.7030 4.0006 0.1645 H 0 0 0 0 0 0 0.1355 -0.2322 0.1521 H 0 0 0 0 0 0 -3.2732 2.8233 0.4066 H 0 0 0 0 0 0 -5.1854 0.7943 -0.3942 H 0 0 0 0 0 0 -5.0846 0.9678 1.3475 H 0 0 0 0 0 0 -7.0130 2.1896 2.0386 H 0 0 0 0 0 0 -8.4851 4.1992 1.8667 H 0 0 0 0 0 0 -6.3261 5.5058 -1.6190 H 0 0 0 0 0 0 -4.8490 3.5031 -1.4680 H 0 0 0 0 0 0 -10.7955 6.4288 0.1612 H 0 0 0 0 0 0 -10.2682 5.2877 -0.9421 H 0 0 0 0 0 0 3.1549 1.5856 -0.8870 H 0 0 0 0 0 0 3.1248 1.5246 0.8732 H 0 0 0 0 0 0 2.6447 0.1181 -0.0665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 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 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 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03454137 > -31.7534 > 0.00012756 > 1 > ZINC03454137-1341 $$$$ ZINC03455255 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 4.0377 10.4758 -2.3818 C 0 0 0 0 0 0 3.4781 11.5053 -1.4621 C 0 0 0 0 0 0 3.7103 12.8401 -1.2854 C 0 0 0 0 0 0 2.8462 13.2579 -0.2350 C 0 0 0 0 0 0 2.1449 12.1515 0.1589 C 0 0 0 0 0 0 2.5264 11.0725 -0.5894 O 0 0 0 0 0 0 1.1259 11.9936 1.1929 C 0 0 0 0 0 0 0.7392 12.9219 1.9023 O 0 0 0 0 0 0 0.6751 10.7354 1.2698 O 0 0 0 0 0 0 -0.3227 10.3993 2.2280 C 0 0 0 0 0 0 -0.6750 8.9133 2.1122 C 0 0 0 0 0 0 -1.5861 8.4609 2.8009 O 0 0 0 0 0 0 0.0476 8.1945 1.2332 N 0 0 0 0 0 0 -0.0299 6.8175 0.8938 C 0 0 0 0 0 0 0.5974 6.4118 -0.3020 C 0 0 0 0 0 0 0.5776 5.0613 -0.6991 C 0 0 0 0 0 0 -0.0541 4.0872 0.1016 C 0 0 0 0 0 0 -0.6839 4.4921 1.3020 C 0 0 0 0 0 0 -0.6670 5.8433 1.6976 C 0 0 0 0 0 0 -0.0510 2.7470 -0.3732 N 0 0 0 0 0 0 -0.2385 1.6053 0.3109 C 0 0 0 0 0 0 -0.4238 1.5337 1.5222 O 0 0 0 0 0 0 -0.1856 0.3241 -0.5100 C 0 0 0 0 0 0 3.2557 10.0601 -3.0170 H 0 0 0 0 0 0 4.8049 10.9046 -3.0266 H 0 0 0 0 0 0 4.4881 9.6588 -1.8181 H 0 0 0 0 0 0 4.4143 13.4427 -1.8415 H 0 0 0 0 0 0 2.7428 14.2465 0.1891 H 0 0 0 0 0 0 -1.2257 10.9908 2.0661 H 0 0 0 0 0 0 0.0328 10.6004 3.2402 H 0 0 0 0 0 0 0.7126 8.7513 0.7153 H 0 0 0 0 0 0 1.0954 7.1353 -0.9308 H 0 0 0 0 0 0 1.0617 4.7813 -1.6230 H 0 0 0 0 0 0 -1.1939 3.7835 1.9376 H 0 0 0 0 0 0 -1.1479 6.1034 2.6285 H 0 0 0 0 0 0 0.1643 2.6317 -1.3497 H 0 0 0 0 0 0 -0.3822 -0.5403 0.1252 H 0 0 0 0 0 0 -0.9372 0.3419 -1.2991 H 0 0 0 0 0 0 0.7990 0.1971 -0.9596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03455255 > -15.8427 > 0.000145874 > 1 > ZINC03455255-1342 $$$$ ZINC03457402 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2446 1.5350 0.4100 C 0 0 0 0 0 0 0.9417 0.8231 0.2990 C 0 0 0 0 0 0 -0.3259 1.2354 0.0013 C 0 0 0 0 0 0 -1.0804 0.0316 0.0732 C 0 0 0 0 0 0 -0.3418 -1.0146 0.3852 N 0 0 0 0 0 0 0.9580 -0.5166 0.5320 O 0 0 0 0 0 0 -2.4635 -0.1120 -0.1489 N 0 0 0 0 0 0 -3.3765 0.8137 -0.4824 C 0 0 0 0 0 0 -3.1286 2.0060 -0.6544 O 0 0 0 0 0 0 -4.8163 0.3210 -0.6542 C 0 0 0 0 0 0 -4.8924 -1.0839 -0.4188 O 0 0 0 0 0 0 -6.0746 -1.7000 -0.5300 C 0 0 0 0 0 0 -7.1347 -1.1521 -0.8286 O 0 0 0 0 0 0 -5.9747 -3.1978 -0.2421 C 0 0 0 0 0 0 -7.3199 -3.9363 -0.3448 C 0 0 0 0 0 0 -7.1735 -5.3965 -0.0438 C 0 0 0 0 0 0 -7.0233 -6.4041 -0.9624 C 0 0 0 0 0 0 -6.9135 -7.6118 -0.2923 N 0 0 0 0 0 0 -6.7972 -8.5002 -0.7561 H 0 0 0 0 0 0 -6.9899 -7.4228 1.0719 C 0 0 0 0 0 0 -7.1571 -6.0188 1.2540 C 0 0 0 0 0 0 -7.2641 -5.5478 2.5835 C 0 0 0 0 0 0 -7.2064 -6.4339 3.6797 C 0 0 0 0 0 0 -7.0399 -7.8164 3.4682 C 0 0 0 0 0 0 -6.9311 -8.3151 2.1566 C 0 0 0 0 0 0 2.1273 2.5989 0.2057 H 0 0 0 0 0 0 2.6582 1.4247 1.4124 H 0 0 0 0 0 0 2.9653 1.1297 -0.3000 H 0 0 0 0 0 0 -0.6594 2.2361 -0.2302 H 0 0 0 0 0 0 -2.8218 -1.0486 -0.0443 H 0 0 0 0 0 0 -5.4585 0.8613 0.0439 H 0 0 0 0 0 0 -5.1503 0.5588 -1.6659 H 0 0 0 0 0 0 -5.2604 -3.6347 -0.9398 H 0 0 0 0 0 0 -5.5600 -3.3270 0.7576 H 0 0 0 0 0 0 -8.0385 -3.4885 0.3435 H 0 0 0 0 0 0 -7.7404 -3.7993 -1.3422 H 0 0 0 0 0 0 -6.9864 -6.3538 -2.0424 H 0 0 0 0 0 0 -7.3942 -4.4905 2.7553 H 0 0 0 0 0 0 -7.2916 -6.0509 4.6872 H 0 0 0 0 0 0 -6.9968 -8.4916 4.3115 H 0 0 0 0 0 0 -6.8039 -9.3734 1.9889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 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 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 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 M END > ZINC03457402 > -33.7973 > 0.000152372 > 1 > ZINC03457402-1343 $$$$ ZINC03459709 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.2046 -2.2065 -1.1994 C 0 0 0 0 0 0 1.3684 -0.9136 -0.3752 C 0 0 0 0 0 0 2.2625 0.0747 -1.1626 C 0 0 0 0 0 0 2.0561 -1.2546 0.9624 C 0 0 0 0 0 0 -0.0392 -0.3415 -0.0747 C 0 0 0 0 0 0 -0.8404 -1.0263 0.5583 O 0 0 0 0 0 0 -0.3093 0.9013 -0.5109 N 0 0 0 0 0 0 -1.5064 1.6536 -0.3797 C 0 0 0 0 0 0 -1.4012 3.0614 -0.4285 C 0 0 0 0 0 0 -2.5523 3.8669 -0.3201 C 0 0 0 0 0 0 -3.8165 3.2627 -0.1806 C 0 0 0 0 0 0 -3.9376 1.8608 -0.1463 C 0 0 0 0 0 0 -2.7853 1.0571 -0.2506 C 0 0 0 0 0 0 -5.2763 4.2840 -0.0004 S 0 0 0 0 0 0 -4.9703 5.6168 -0.5444 O 0 0 0 0 0 0 -6.4319 3.5219 -0.4993 O 0 0 0 0 0 0 -5.4437 4.4395 1.7764 C 0 0 0 0 0 0 -6.1851 3.4824 2.4956 C 0 0 0 0 0 0 -6.2943 3.5921 3.8975 C 0 0 0 0 0 0 -5.6626 4.6535 4.5908 C 0 0 0 0 0 0 -4.9175 5.6047 3.8514 C 0 0 0 0 0 0 -4.8053 5.4991 2.4495 C 0 0 0 0 0 0 -5.7781 4.7665 6.0604 N 0 3 0 0 0 0 -5.2031 5.6974 6.6151 O 0 0 0 0 0 0 -6.4399 3.9222 6.6549 O 0 5 0 0 0 0 0.7078 -2.0131 -2.1510 H 0 0 0 0 0 0 2.1686 -2.6660 -1.4186 H 0 0 0 0 0 0 0.6064 -2.9483 -0.6672 H 0 0 0 0 0 0 2.4377 0.9974 -0.6074 H 0 0 0 0 0 0 3.2412 -0.3634 -1.3619 H 0 0 0 0 0 0 1.8300 0.3325 -2.1307 H 0 0 0 0 0 0 1.4773 -1.9797 1.5375 H 0 0 0 0 0 0 3.0458 -1.6838 0.8050 H 0 0 0 0 0 0 2.1764 -0.3687 1.5872 H 0 0 0 0 0 0 0.4723 1.3700 -0.9391 H 0 0 0 0 0 0 -0.4374 3.5368 -0.5398 H 0 0 0 0 0 0 -2.4737 4.9443 -0.3509 H 0 0 0 0 0 0 -4.9135 1.4072 -0.0479 H 0 0 0 0 0 0 -2.9040 -0.0169 -0.2376 H 0 0 0 0 0 0 -6.6716 2.6738 1.9679 H 0 0 0 0 0 0 -6.8689 2.8566 4.4430 H 0 0 0 0 0 0 -4.4300 6.4236 4.3616 H 0 0 0 0 0 0 -4.2405 6.2289 1.8866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03459709 > 28.0432 > 5.78585e-05 > 1 > ZINC03459709-1344 $$$$ ZINC03461798 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 4.5003 14.7280 2.3119 C 0 0 0 0 0 0 4.0042 13.4657 1.6203 C 0 0 0 0 0 0 3.2794 13.5658 0.6347 O 0 0 0 0 0 0 4.3921 12.3031 2.1716 N 0 0 0 0 0 0 4.0983 10.9789 1.7486 C 0 0 0 0 0 0 4.1484 9.9589 2.7210 C 0 0 0 0 0 0 3.8877 8.6230 2.3655 C 0 0 0 0 0 0 3.5838 8.2932 1.0314 C 0 0 0 0 0 0 3.5443 9.3003 0.0372 C 0 0 0 0 0 0 3.8092 10.6389 0.4054 C 0 0 0 0 0 0 3.2387 8.9873 -1.3875 C 0 0 0 0 0 0 3.3429 9.7979 -2.3074 O 0 0 0 0 0 0 2.8230 7.7225 -1.5626 O 0 0 0 0 0 0 2.5057 7.2616 -2.8730 C 0 0 0 0 0 0 1.9751 5.8283 -2.8004 C 0 0 0 0 0 0 2.0578 5.1071 -3.7915 O 0 0 0 0 0 0 1.4405 5.4552 -1.6232 N 0 0 0 0 0 0 0.8766 4.2132 -1.2211 C 0 0 0 0 0 0 0.5061 3.1856 -2.1202 C 0 0 0 0 0 0 -0.0575 1.9914 -1.6341 C 0 0 0 0 0 0 -0.2627 1.8104 -0.2535 C 0 0 0 0 0 0 0.0939 2.8324 0.6594 C 0 0 0 0 0 0 0.6574 4.0239 0.1605 C 0 0 0 0 0 0 -0.0726 2.7470 2.0246 O 0 0 0 0 0 0 -0.6398 1.5586 2.5567 C 0 0 0 0 0 0 5.5895 14.7443 2.3472 H 0 0 0 0 0 0 4.1659 15.6127 1.7690 H 0 0 0 0 0 0 4.1107 14.7867 3.3281 H 0 0 0 0 0 0 4.9122 12.3828 3.0298 H 0 0 0 0 0 0 4.3786 10.1920 3.7504 H 0 0 0 0 0 0 3.9231 7.8485 3.1182 H 0 0 0 0 0 0 3.3964 7.2586 0.7836 H 0 0 0 0 0 0 3.7911 11.4018 -0.3608 H 0 0 0 0 0 0 3.3921 7.2873 -3.5096 H 0 0 0 0 0 0 1.7433 7.8921 -3.3345 H 0 0 0 0 0 0 1.5083 6.1656 -0.9103 H 0 0 0 0 0 0 0.6373 3.2883 -3.1869 H 0 0 0 0 0 0 -0.3354 1.2109 -2.3273 H 0 0 0 0 0 0 -0.6974 0.8799 0.0778 H 0 0 0 0 0 0 0.9253 4.7972 0.8650 H 0 0 0 0 0 0 -1.6495 1.3944 2.1778 H 0 0 0 0 0 0 -0.0227 0.6874 2.3329 H 0 0 0 0 0 0 -0.7055 1.6455 3.6412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461798 > -8.79336 > 0.000131019 > 1 > ZINC03461798-1345 $$$$ ZINC03461841 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 5.9060 -11.5788 -2.3709 C 0 0 0 0 0 0 5.4072 -10.2965 -1.7191 C 0 0 0 0 0 0 4.5723 -10.3635 -0.8216 O 0 0 0 0 0 0 5.9174 -9.1527 -2.2061 N 0 0 0 0 0 0 5.6511 -7.8192 -1.7948 C 0 0 0 0 0 0 5.8443 -6.7933 -2.7427 C 0 0 0 0 0 0 5.6172 -5.4495 -2.3932 C 0 0 0 0 0 0 5.2045 -5.1187 -1.0889 C 0 0 0 0 0 0 5.0216 -6.1327 -0.1181 C 0 0 0 0 0 0 5.2537 -7.4791 -0.4797 C 0 0 0 0 0 0 4.6001 -5.8190 1.2763 C 0 0 0 0 0 0 4.5955 -6.6386 2.1941 O 0 0 0 0 0 0 4.2094 -4.5429 1.4244 O 0 0 0 0 0 0 3.7964 -4.0778 2.7062 C 0 0 0 0 0 0 3.2908 -2.6379 2.5944 C 0 0 0 0 0 0 3.2829 -1.9267 3.5959 O 0 0 0 0 0 0 2.8595 -2.2549 1.3784 N 0 0 0 0 0 0 2.3328 -1.0101 0.9386 C 0 0 0 0 0 0 2.4008 0.1881 1.6877 C 0 0 0 0 0 0 1.8641 1.3813 1.1677 C 0 0 0 0 0 0 1.2557 1.4110 -0.1014 C 0 0 0 0 0 0 1.1948 0.2132 -0.8540 C 0 0 0 0 0 0 1.7314 -0.9818 -0.3369 C 0 0 0 0 0 0 0.7586 2.6228 -0.5274 O 0 0 0 0 0 0 0.1217 2.6784 -1.7952 C 0 0 0 0 0 0 6.9899 -11.6562 -2.2868 H 0 0 0 0 0 0 5.4657 -12.4478 -1.8808 H 0 0 0 0 0 0 5.6282 -11.6067 -3.4243 H 0 0 0 0 0 0 6.5231 -9.2526 -3.0040 H 0 0 0 0 0 0 6.1598 -7.0274 -3.7489 H 0 0 0 0 0 0 5.7634 -4.6701 -3.1271 H 0 0 0 0 0 0 5.0466 -4.0784 -0.8431 H 0 0 0 0 0 0 5.1257 -8.2484 0.2694 H 0 0 0 0 0 0 4.6302 -4.1154 3.4097 H 0 0 0 0 0 0 2.9920 -4.6975 3.1070 H 0 0 0 0 0 0 2.9123 -2.9867 0.6866 H 0 0 0 0 0 0 2.8637 0.2256 2.6619 H 0 0 0 0 0 0 1.9210 2.2885 1.7512 H 0 0 0 0 0 0 0.7408 0.1844 -1.8322 H 0 0 0 0 0 0 1.6695 -1.8801 -0.9334 H 0 0 0 0 0 0 0.8098 2.4126 -2.5988 H 0 0 0 0 0 0 -0.7499 2.0235 -1.8327 H 0 0 0 0 0 0 -0.2228 3.6958 -1.9799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03461841 > -13.4341 > 8.02554e-05 > 1 > ZINC03461841-1346 $$$$ ZINC03462023 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -0.6107 1.2440 -1.7955 C 0 0 0 0 0 0 -0.3699 -0.1563 -2.3427 C 0 0 0 0 0 0 0.3665 -0.3029 -3.3137 O 0 0 0 0 0 0 -1.0184 -1.1511 -1.7136 N 0 0 0 0 0 0 -0.9881 -2.5457 -1.9855 C 0 0 0 0 0 0 -2.0877 -3.3151 -1.5528 C 0 0 0 0 0 0 -2.1149 -4.7043 -1.7717 C 0 0 0 0 0 0 -1.0371 -5.3395 -2.4160 C 0 0 0 0 0 0 0.0844 -4.5880 -2.8434 C 0 0 0 0 0 0 0.1002 -3.1923 -2.6191 C 0 0 0 0 0 0 1.2504 -5.2265 -3.5186 C 0 0 0 0 0 0 2.2758 -4.6248 -3.8360 O 0 0 0 0 0 0 1.0648 -6.5364 -3.7482 O 0 0 0 0 0 0 2.0901 -7.2914 -4.3897 C 0 0 0 0 0 0 1.6432 -8.7470 -4.5555 C 0 0 0 0 0 0 2.4543 -9.5830 -4.9453 O 0 0 0 0 0 0 0.3611 -9.0138 -4.2565 N 0 0 0 0 0 0 -0.3633 -10.2334 -4.2781 C 0 0 0 0 0 0 0.1289 -11.4570 -4.7942 C 0 0 0 0 0 0 -0.6815 -12.6096 -4.7707 C 0 0 0 0 0 0 -1.9837 -12.5503 -4.2375 C 0 0 0 0 0 0 -2.4774 -11.3341 -3.7277 C 0 0 0 0 0 0 -1.6694 -10.1821 -3.7502 C 0 0 0 0 0 0 -2.1464 -9.0112 -3.2600 F 0 0 0 0 0 0 -1.6602 1.5197 -1.8964 H 0 0 0 0 0 0 -0.3279 1.2999 -0.7444 H 0 0 0 0 0 0 -0.0143 1.9725 -2.3458 H 0 0 0 0 0 0 -1.6533 -0.8620 -0.9880 H 0 0 0 0 0 0 -2.9256 -2.8465 -1.0576 H 0 0 0 0 0 0 -2.9649 -5.2858 -1.4446 H 0 0 0 0 0 0 -1.0853 -6.4080 -2.5675 H 0 0 0 0 0 0 0.9645 -2.6257 -2.9366 H 0 0 0 0 0 0 2.3136 -6.8783 -5.3750 H 0 0 0 0 0 0 3.0086 -7.2674 -3.8004 H 0 0 0 0 0 0 -0.1617 -8.2154 -3.9243 H 0 0 0 0 0 0 1.1193 -11.5387 -5.2154 H 0 0 0 0 0 0 -0.3003 -13.5410 -5.1651 H 0 0 0 0 0 0 -2.6030 -13.4357 -4.2210 H 0 0 0 0 0 0 -3.4754 -11.2804 -3.3189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 M END > ZINC03462023 > -18.971 > 4.25621e-05 > 1 > ZINC03462023-1347 $$$$ ZINC03471000 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.1653 0.0508 0.4783 C 0 0 0 0 0 0 0.3230 1.4469 0.5848 C 0 0 0 0 0 0 1.4959 2.0599 0.1029 C 0 0 0 0 0 0 2.5037 1.2778 -0.4903 C 0 0 0 0 0 0 2.3458 -0.1182 -0.5975 C 0 0 0 0 0 0 1.1789 -0.7456 -0.0992 C 0 0 0 0 0 0 0.9838 -2.2312 -0.2133 C 0 0 0 0 0 0 -0.1387 -2.7104 -0.3667 O 0 0 0 0 0 0 2.0977 -2.9632 -0.0609 N 0 0 0 0 0 0 2.1367 -4.3160 -0.1258 N 0 0 0 0 0 0 3.2733 -4.8826 0.0648 C 0 0 0 0 0 0 3.4554 -6.3117 0.0226 C 0 0 0 0 0 0 4.6159 -7.0150 0.2169 C 0 0 0 0 0 0 4.4398 -8.4261 0.1070 C 0 0 0 0 0 0 3.1496 -8.7945 -0.1799 C 0 0 0 0 0 0 2.1150 -7.3861 -0.2981 S 0 0 0 0 0 0 2.6561 -10.0942 -0.3340 N 0 0 0 0 0 0 3.3909 -11.0008 -1.2145 C 0 0 0 0 0 0 2.9522 -12.4639 -1.0128 C 0 0 0 0 0 0 1.5396 -12.5752 -1.1483 O 0 0 0 0 0 0 0.8657 -11.8069 -0.1567 C 0 0 0 0 0 0 1.2093 -10.3135 -0.3159 C 0 0 0 0 0 0 1.6627 3.4089 0.1997 O 0 0 0 0 0 0 -0.7400 -0.4157 0.8422 H 0 0 0 0 0 0 -0.4643 2.0338 1.0345 H 0 0 0 0 0 0 3.3959 1.7533 -0.8718 H 0 0 0 0 0 0 3.1218 -0.6940 -1.0795 H 0 0 0 0 0 0 2.9681 -2.4923 0.1248 H 0 0 0 0 0 0 4.1659 -4.2899 0.2714 H 0 0 0 0 0 0 5.5773 -6.5751 0.4369 H 0 0 0 0 0 0 5.2584 -9.1161 0.2462 H 0 0 0 0 0 0 3.2109 -10.7047 -2.2490 H 0 0 0 0 0 0 4.4646 -10.9193 -1.0450 H 0 0 0 0 0 0 3.2648 -12.8291 -0.0331 H 0 0 0 0 0 0 3.4310 -13.1030 -1.7550 H 0 0 0 0 0 0 1.1371 -12.1606 0.8393 H 0 0 0 0 0 0 -0.2091 -11.9557 -0.2616 H 0 0 0 0 0 0 0.7515 -9.7520 0.4997 H 0 0 0 0 0 0 0.7804 -9.9373 -1.2458 H 0 0 0 0 0 0 0.9222 3.8554 0.5799 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 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 11 12 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 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03471000 > 34.2467 > 8.65476e-05 > 1 > ZINC03471000-1348 $$$$ ZINC03474356 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.1089 -3.2477 1.3470 C 0 0 0 0 0 0 1.7351 -2.0332 0.6930 C 0 0 0 0 0 0 2.1299 -2.0737 -0.6585 C 0 0 0 0 0 0 2.6999 -0.9374 -1.2640 C 0 0 0 0 0 0 2.8780 0.2567 -0.5310 C 0 0 0 0 0 0 2.4824 0.2952 0.8325 C 0 0 0 0 0 0 1.9162 -0.8488 1.4347 C 0 0 0 0 0 0 2.6175 1.7893 1.8429 S 0 0 0 0 0 0 3.8796 2.4866 1.5615 O 0 0 0 0 0 0 2.2320 1.4689 3.2265 O 0 0 0 0 0 0 1.3527 2.7742 1.2327 N 0 0 1 0 0 0 0.0916 2.2672 1.5059 N 0 0 0 0 0 0 -0.6471 1.7018 0.4781 C 0 0 0 0 0 0 -0.4219 1.9337 -0.8285 C 0 0 0 0 0 0 -1.6560 0.7299 0.9257 C 0 0 0 0 0 0 -2.5443 1.0436 1.9765 C 0 0 0 0 0 0 -3.5017 0.1035 2.4074 C 0 0 0 0 0 0 -3.5896 -1.1690 1.7966 C 0 0 0 0 0 0 -2.7003 -1.4773 0.7416 C 0 0 0 0 0 0 -1.7456 -0.5361 0.3093 C 0 0 0 0 0 0 -4.5894 -2.1571 2.2520 N 0 3 0 0 0 0 -4.6094 -3.2547 1.7039 O 0 0 0 0 0 0 -5.3500 -1.8356 3.1594 O 0 5 0 0 0 0 3.4826 1.4611 -1.2328 C 0 0 0 0 0 0 1.4876 -3.3765 2.3615 H 0 0 0 0 0 0 0.0259 -3.1321 1.3972 H 0 0 0 0 0 0 1.3313 -4.1572 0.7879 H 0 0 0 0 0 0 1.9974 -2.9758 -1.2392 H 0 0 0 0 0 0 2.9965 -0.9881 -2.3018 H 0 0 0 0 0 0 1.6074 -0.8068 2.4688 H 0 0 0 0 0 0 1.4745 3.7226 1.5851 H 0 0 0 0 0 0 -0.0682 1.8675 2.4263 H 0 0 0 0 0 0 -1.0047 1.4407 -1.5927 H 0 0 0 0 0 0 0.3418 2.6200 -1.1623 H 0 0 0 0 0 0 -2.5016 2.0141 2.4501 H 0 0 0 0 0 0 -4.1744 0.3635 3.2123 H 0 0 0 0 0 0 -2.7469 -2.4432 0.2594 H 0 0 0 0 0 0 -1.0651 -0.7961 -0.4895 H 0 0 0 0 0 0 4.4887 1.6526 -0.8586 H 0 0 0 0 0 0 3.5519 1.3016 -2.3089 H 0 0 0 0 0 0 2.8783 2.3536 -1.0725 H 0 0 0 0 0 0 1 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 8 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 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03474356 > 21.07 > 9.20997e-05 > 1 > 11_R_8_12_31 > 11_R_8_12_31 > ZINC03474356-1349 $$$$ ZINC03474387 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -7.0682 6.4298 1.8435 C 0 0 0 0 0 0 -7.8410 5.2825 1.2261 C 0 0 0 0 0 0 -8.4626 5.4369 -0.0285 C 0 0 0 0 0 0 -9.1795 4.3683 -0.6002 C 0 0 0 0 0 0 -9.2830 3.1298 0.0706 C 0 0 0 0 0 0 -8.6578 2.9767 1.3365 C 0 0 0 0 0 0 -7.9456 4.0532 1.9070 C 0 0 0 0 0 0 -8.7004 1.4222 2.2573 S 0 0 0 0 0 0 -10.0525 0.8487 2.2241 O 0 0 0 0 0 0 -7.9942 1.6032 3.5359 O 0 0 0 0 0 0 -7.6974 0.3941 1.3217 N 0 0 1 0 0 0 -6.3568 0.7415 1.3719 N 0 0 0 0 0 0 -5.6958 1.1535 0.2249 C 0 0 0 0 0 0 -6.1673 0.9599 -1.0211 C 0 0 0 0 0 0 -4.3945 1.7997 0.4704 C 0 0 0 0 0 0 -4.2509 2.7472 1.5084 C 0 0 0 0 0 0 -3.0131 3.3769 1.7347 C 0 0 0 0 0 0 -1.9071 3.0681 0.9203 C 0 0 0 0 0 0 -2.0293 2.1302 -0.1308 C 0 0 0 0 0 0 -3.2799 1.5059 -0.3456 C 0 0 0 0 0 0 -0.8718 1.8085 -0.9901 N 0 3 0 0 0 0 -1.0301 0.9982 -1.8977 O 0 0 0 0 0 0 0.1952 2.3681 -0.7573 O 0 5 0 0 0 0 -10.0653 2.0057 -0.5878 C 0 0 0 0 0 0 -7.7025 6.9804 2.5386 H 0 0 0 0 0 0 -6.1984 6.0620 2.3888 H 0 0 0 0 0 0 -6.7156 7.1225 1.0786 H 0 0 0 0 0 0 -8.3941 6.3759 -0.5596 H 0 0 0 0 0 0 -9.6500 4.5071 -1.5631 H 0 0 0 0 0 0 -7.4747 3.9274 2.8705 H 0 0 0 0 0 0 -7.8571 -0.5710 1.6078 H 0 0 0 0 0 0 -5.9491 0.9977 2.2658 H 0 0 0 0 0 0 -7.1114 0.4693 -1.2040 H 0 0 0 0 0 0 -5.6164 1.2930 -1.8884 H 0 0 0 0 0 0 -5.0962 3.0095 2.1284 H 0 0 0 0 0 0 -2.9126 4.1015 2.5301 H 0 0 0 0 0 0 -0.9606 3.5577 1.1011 H 0 0 0 0 0 0 -3.3816 0.7831 -1.1423 H 0 0 0 0 0 0 -10.9839 1.8074 -0.0347 H 0 0 0 0 0 0 -10.3422 2.2599 -1.6109 H 0 0 0 0 0 0 -9.4798 1.0879 -0.6264 H 0 0 0 0 0 0 1 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 8 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 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03474387 > 18.1345 > 8.08131e-05 > 1 > 11_R_8_12_31 > 11_R_8_12_31 > ZINC03474387-1350 $$$$ ZINC03475056 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 12.4921 -3.3992 6.1520 C 0 0 0 0 0 0 11.0659 -3.3989 5.6231 C 0 0 0 0 0 0 10.3190 -2.2061 5.7262 C 0 0 0 0 0 0 8.9864 -2.1521 5.2804 C 0 0 0 0 0 0 8.3714 -3.2907 4.7193 C 0 0 0 0 0 0 9.1191 -4.4832 4.6212 C 0 0 0 0 0 0 10.4628 -4.5568 5.0543 C 0 0 0 0 0 0 11.1797 -5.8409 4.9011 N 0 3 0 0 0 0 10.5308 -6.8726 5.0438 O 0 0 0 0 0 0 12.3714 -5.8243 4.6113 O 0 5 0 0 0 0 6.9683 -3.2412 4.2663 C 0 0 0 0 0 0 6.1236 -4.2728 4.4566 C 0 0 0 0 0 0 6.6234 -2.0796 3.5936 N 0 0 0 0 0 0 5.3664 -1.8597 3.0406 N 0 0 0 0 0 0 5.1408 -0.7902 2.2693 C 0 0 0 0 0 0 6.0084 0.0538 2.0436 O 0 0 0 0 0 0 3.7396 -0.6349 1.7556 C 0 0 0 0 0 0 2.9595 -1.7718 1.3986 C 0 0 0 0 0 0 1.6441 -1.6221 0.9011 C 0 0 0 0 0 0 1.1407 -0.3197 0.7631 C 0 0 0 0 0 0 1.8956 0.7863 1.0925 C 0 0 0 0 0 0 3.2033 0.6659 1.5872 C 0 0 0 0 0 0 1.1773 1.9130 0.8573 O 0 0 0 0 0 0 -0.0635 1.4809 0.3608 C 0 0 0 0 0 0 -0.0753 0.0770 0.3107 O 0 0 0 0 0 0 13.2047 -3.4147 5.3266 H 0 0 0 0 0 0 12.6964 -2.5120 6.7520 H 0 0 0 0 0 0 12.6739 -4.2696 6.7834 H 0 0 0 0 0 0 10.7626 -1.3207 6.1593 H 0 0 0 0 0 0 8.4322 -1.2305 5.3889 H 0 0 0 0 0 0 8.6647 -5.3622 4.1875 H 0 0 0 0 0 0 6.4429 -5.1643 4.9774 H 0 0 0 0 0 0 5.1026 -4.2606 4.1091 H 0 0 0 0 0 0 7.3232 -1.3803 3.3614 H 0 0 0 0 0 0 4.6457 -2.5199 3.2841 H 0 0 0 0 0 0 3.3677 -2.7679 1.4895 H 0 0 0 0 0 0 1.0444 -2.4773 0.6266 H 0 0 0 0 0 0 3.7824 1.5449 1.8323 H 0 0 0 0 0 0 -0.2162 1.8841 -0.6410 H 0 0 0 0 0 0 -0.8619 1.8311 1.0161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03475056 > 25.0103 > 0.00013623 > 1 > ZINC03475056-1351 $$$$ ZINC03475713 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.9188 -1.8740 -0.6549 C 0 0 0 0 0 0 1.7195 -0.3888 -0.3933 C 0 0 0 0 0 0 1.4865 0.4552 -1.4999 C 0 0 0 0 0 0 1.2665 1.8323 -1.3191 C 0 0 0 0 0 0 1.2670 2.3947 -0.0257 C 0 0 0 0 0 0 1.5119 1.5507 1.0782 C 0 0 0 0 0 0 1.7446 0.1653 0.9184 C 0 0 0 0 0 0 1.9988 -0.6477 2.1270 N 0 3 0 0 0 0 1.4076 -0.3353 3.1559 O 0 0 0 0 0 0 2.8051 -1.5698 2.0627 O 0 5 0 0 0 0 1.0415 3.8402 0.1649 C 0 0 0 0 0 0 1.7248 4.5518 1.0818 C 0 0 0 0 0 0 0.0431 4.3751 -0.6338 N 0 0 0 0 0 0 -0.3654 5.7031 -0.5590 N 0 0 0 0 0 0 -1.4468 6.1313 -1.2201 C 0 0 0 0 0 0 -2.1142 5.3748 -1.9278 O 0 0 0 0 0 0 -1.8188 7.6142 -1.0710 C 0 0 1 0 0 0 -1.5467 8.1179 -1.9998 H 0 0 0 0 0 0 -3.3236 7.8065 -0.7972 C 0 0 0 0 0 0 -3.6274 9.1973 -0.7415 O 0 0 0 0 0 0 -2.7547 9.9428 0.0165 C 0 0 0 0 0 0 -3.1354 11.2389 0.4135 C 0 0 0 0 0 0 -2.2714 12.0225 1.2030 C 0 0 0 0 0 0 -1.0199 11.5108 1.5969 C 0 0 0 0 0 0 -0.6284 10.2195 1.1933 C 0 0 0 0 0 0 -1.4833 9.4358 0.3942 C 0 0 0 0 0 0 -1.0659 8.1846 0.0037 O 0 0 0 0 0 0 2.9651 -2.1484 -0.5163 H 0 0 0 0 0 0 1.3102 -2.4744 0.0222 H 0 0 0 0 0 0 1.6356 -2.1421 -1.6731 H 0 0 0 0 0 0 1.4743 0.0499 -2.5017 H 0 0 0 0 0 0 1.1053 2.4581 -2.1855 H 0 0 0 0 0 0 1.5164 1.9667 2.0752 H 0 0 0 0 0 0 1.5508 5.6036 1.2477 H 0 0 0 0 0 0 2.4869 4.0888 1.6918 H 0 0 0 0 0 0 -0.5411 3.7759 -1.2095 H 0 0 0 0 0 0 0.1752 6.3190 0.0314 H 0 0 0 0 0 0 -3.9244 7.3553 -1.5877 H 0 0 0 0 0 0 -3.6145 7.3293 0.1401 H 0 0 0 0 0 0 -4.0985 11.6276 0.1168 H 0 0 0 0 0 0 -2.5718 13.0143 1.5089 H 0 0 0 0 0 0 -0.3582 12.1102 2.2056 H 0 0 0 0 0 0 0.3347 9.8319 1.4905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03475713 > 17_R_27_15_19_18 > 26.2351 > 9.95279e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC03475713-1352 $$$$ ZINC03475717 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.9091 15.5934 1.4401 C 0 0 0 0 0 0 -3.6912 14.1703 0.9488 C 0 0 0 0 0 0 -4.0280 13.1093 1.8160 C 0 0 0 0 0 0 -3.8225 11.7730 1.4295 C 0 0 0 0 0 0 -3.2678 11.4684 0.1690 C 0 0 0 0 0 0 -2.9428 12.5307 -0.7009 C 0 0 0 0 0 0 -3.1497 13.8810 -0.3362 C 0 0 0 0 0 0 -2.7872 14.9342 -1.3088 N 0 3 0 0 0 0 -1.8122 14.7332 -2.0260 O 0 0 0 0 0 0 -3.4860 15.9396 -1.3820 O 0 5 0 0 0 0 -3.0566 10.0667 -0.2398 C 0 0 0 0 0 0 -3.2879 9.6506 -1.4997 C 0 0 0 0 0 0 -2.5564 9.2469 0.7596 N 0 0 0 0 0 0 -2.2284 7.9100 0.5579 N 0 0 0 0 0 0 -1.5866 7.2068 1.4980 C 0 0 0 0 0 0 -1.2725 7.7078 2.5791 O 0 0 0 0 0 0 -1.2656 5.7388 1.1795 C 0 0 2 0 0 0 -1.9541 5.1179 1.7547 H 0 0 0 0 0 0 0.1881 5.3750 1.5409 C 0 0 0 0 0 0 0.4110 3.9892 1.2962 O 0 0 0 0 0 0 -0.0627 3.5394 0.0857 C 0 0 0 0 0 0 0.3879 2.2976 -0.4015 C 0 0 0 0 0 0 -0.0657 1.8154 -1.6447 C 0 0 0 0 0 0 -0.9754 2.5754 -2.4050 C 0 0 0 0 0 0 -1.4388 3.8130 -1.9178 C 0 0 0 0 0 0 -0.9975 4.2948 -0.6701 C 0 0 0 0 0 0 -1.4803 5.4999 -0.2149 O 0 0 0 0 0 0 -4.7639 16.0444 0.9348 H 0 0 0 0 0 0 -4.1031 15.6207 2.5126 H 0 0 0 0 0 0 -3.0297 16.2101 1.2514 H 0 0 0 0 0 0 -4.4487 13.3140 2.7903 H 0 0 0 0 0 0 -4.1033 10.9794 2.1075 H 0 0 0 0 0 0 -2.5179 12.3136 -1.6702 H 0 0 0 0 0 0 -3.6666 10.3295 -2.2501 H 0 0 0 0 0 0 -3.1130 8.6343 -1.8167 H 0 0 0 0 0 0 -2.2650 9.6325 1.6530 H 0 0 0 0 0 0 -2.4752 7.5043 -0.3335 H 0 0 0 0 0 0 0.3894 5.5743 2.5941 H 0 0 0 0 0 0 0.8957 5.9688 0.9600 H 0 0 0 0 0 0 1.0911 1.7188 0.1791 H 0 0 0 0 0 0 0.2881 0.8641 -2.0155 H 0 0 0 0 0 0 -1.3208 2.2076 -3.3605 H 0 0 0 0 0 0 -2.1418 4.3908 -2.4992 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03475717 > 17_S_27_15_19_18 > 26.2351 > 5.8057e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC03475717-1353 $$$$ ZINC03476479 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.8798 1.8892 0.0696 C 0 0 0 0 0 0 -3.9394 3.0856 -0.6714 C 0 0 0 0 0 0 -2.7591 3.7956 -0.9676 C 0 0 0 0 0 0 -1.5093 3.3154 -0.5258 C 0 0 0 0 0 0 -1.4542 2.1093 0.2201 C 0 0 0 0 0 0 -2.6369 1.3996 0.5162 C 0 0 0 0 0 0 -0.1094 1.6192 0.6781 C 0 0 0 0 0 0 0.0284 0.5897 1.3353 O 0 0 0 0 0 0 0.9312 2.3863 0.3236 N 0 0 0 0 0 0 1.8446 2.0800 0.6135 H 0 0 0 0 0 0 0.7841 3.5605 -0.4157 C 0 0 0 0 0 0 -0.3459 4.0433 -0.8328 N 0 0 0 0 0 0 2.1031 4.2594 -0.6539 C 0 0 0 0 0 0 2.4721 5.2000 0.5083 C 0 0 0 0 0 0 3.8197 5.8788 0.2799 C 0 0 0 0 0 0 4.7709 5.2046 -0.1052 O 0 0 0 0 0 0 3.8815 7.1951 0.5447 N 0 0 0 0 0 0 4.9938 8.0711 0.4150 C 0 0 0 0 0 0 4.9996 9.2382 1.2051 C 0 0 0 0 0 0 6.0642 10.1528 1.1098 C 0 0 0 0 0 0 7.1297 9.9190 0.2202 C 0 0 0 0 0 0 7.1364 8.7583 -0.5903 C 0 0 0 0 0 0 6.0589 7.8478 -0.4905 C 0 0 0 0 0 0 8.2317 8.4865 -1.5389 N 0 3 0 0 0 0 7.9668 7.8281 -2.5405 O 0 0 0 0 0 0 9.3544 8.9062 -1.2816 O 0 5 0 0 0 0 8.1203 10.8395 0.1480 F 0 0 0 0 0 0 -4.7863 1.3460 0.2948 H 0 0 0 0 0 0 -4.8927 3.4601 -1.0148 H 0 0 0 0 0 0 -2.8155 4.7118 -1.5377 H 0 0 0 0 0 0 -2.5887 0.4810 1.0842 H 0 0 0 0 0 0 2.8870 3.5145 -0.8039 H 0 0 0 0 0 0 2.0431 4.8194 -1.5886 H 0 0 0 0 0 0 1.6898 5.9495 0.6382 H 0 0 0 0 0 0 2.5334 4.6421 1.4435 H 0 0 0 0 0 0 3.0461 7.5988 0.9382 H 0 0 0 0 0 0 4.1948 9.4413 1.8971 H 0 0 0 0 0 0 6.0683 11.0452 1.7184 H 0 0 0 0 0 0 6.0705 6.9748 -1.1267 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03476479 > -23.74 > 0.00014237 > 1 > ZINC03476479-1354 $$$$ ZINC03476479 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.7898 1.7696 -0.0345 C 0 0 0 0 0 0 -3.6658 2.6005 -1.1663 C 0 0 0 0 0 0 -2.4507 3.2630 -1.4300 C 0 0 0 0 0 0 -1.3610 3.0885 -0.5532 C 0 0 0 0 0 0 -1.4768 2.2563 0.5848 C 0 0 0 0 0 0 -2.6985 1.5964 0.8408 C 0 0 0 0 0 0 -0.2726 2.1008 1.4979 C 0 0 0 0 0 0 -0.3685 1.3780 2.4891 O 0 0 0 0 0 0 0.9022 2.7949 1.1764 N 0 0 0 0 0 0 -0.1099 4.2754 -1.5747 H 0 0 0 0 0 0 0.8980 3.5256 0.1032 C 0 0 0 0 0 0 -0.1797 3.6939 -0.7528 N 0 0 0 0 0 0 2.1218 4.3216 -0.2865 C 0 0 0 0 0 0 1.9949 5.8005 0.1165 C 0 0 0 0 0 0 3.1940 6.6101 -0.3643 C 0 0 0 0 0 0 3.4036 6.6978 -1.5707 O 0 0 0 0 0 0 3.9396 7.1992 0.5863 N 0 0 0 0 0 0 5.1026 8.0052 0.4415 C 0 0 0 0 0 0 5.4552 8.8297 1.5288 C 0 0 0 0 0 0 6.5999 9.6439 1.4601 C 0 0 0 0 0 0 7.4137 9.6368 0.3119 C 0 0 0 0 0 0 7.0896 8.8003 -0.7837 C 0 0 0 0 0 0 5.9318 7.9909 -0.7066 C 0 0 0 0 0 0 7.9308 8.7539 -1.9948 N 0 3 0 0 0 0 7.3978 8.4192 -3.0485 O 0 0 0 0 0 0 9.1233 9.0213 -1.8977 O 0 5 0 0 0 0 8.4934 10.4538 0.2865 F 0 0 0 0 0 0 -4.7236 1.2628 0.1634 H 0 0 0 0 0 0 -4.5056 2.7284 -1.8339 H 0 0 0 0 0 0 -2.3702 3.8959 -2.3017 H 0 0 0 0 0 0 -2.8022 0.9567 1.7058 H 0 0 0 0 0 0 3.0006 3.8820 0.1889 H 0 0 0 0 0 0 2.2865 4.2273 -1.3615 H 0 0 0 0 0 0 1.1002 6.2413 -0.3246 H 0 0 0 0 0 0 1.8816 5.8842 1.1984 H 0 0 0 0 0 0 3.5994 7.0834 1.5280 H 0 0 0 0 0 0 4.8476 8.8556 2.4222 H 0 0 0 0 0 0 6.8601 10.2843 2.2901 H 0 0 0 0 0 0 5.7068 7.3498 -1.5460 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03476479 > -14.5533 > 0.000157214 > 1 > ZINC03476479-1355 $$$$ ZINC03476479 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.8180 1.8089 -0.2410 C 0 0 0 0 0 0 -3.6075 2.3592 -1.5188 C 0 0 0 0 0 0 -2.3535 2.9085 -1.8466 C 0 0 0 0 0 0 -1.2965 2.9158 -0.9178 C 0 0 0 0 0 0 -1.5168 2.3565 0.3641 C 0 0 0 0 0 0 -2.7749 1.8067 0.7051 C 0 0 0 0 0 0 -0.4231 2.3973 1.2497 C 0 0 0 0 0 0 -0.5177 1.8865 2.5096 O 0 0 0 0 0 0 0.7497 2.9356 0.8941 N 0 0 0 0 0 0 -1.2923 1.3647 2.6159 H 0 0 0 0 0 0 0.8513 3.4103 -0.3399 C 0 0 0 0 0 0 -0.1113 3.4489 -1.2504 N 0 0 0 0 0 0 2.1603 4.0702 -0.7011 C 0 0 0 0 0 0 2.1593 5.5465 -0.2824 C 0 0 0 0 0 0 3.5052 6.2151 -0.5349 C 0 0 0 0 0 0 4.1719 5.8967 -1.5165 O 0 0 0 0 0 0 3.8924 7.1264 0.3744 N 0 0 0 0 0 0 5.0845 7.8998 0.3972 C 0 0 0 0 0 0 5.5404 8.3588 1.6493 C 0 0 0 0 0 0 6.7054 9.1426 1.7348 C 0 0 0 0 0 0 7.4229 9.4849 0.5730 C 0 0 0 0 0 0 6.9741 9.0433 -0.6949 C 0 0 0 0 0 0 5.7992 8.2600 -0.7704 C 0 0 0 0 0 0 7.6964 9.3911 -1.9320 N 0 3 0 0 0 0 7.0434 9.4762 -2.9679 O 0 0 0 0 0 0 8.9095 9.5611 -1.8803 O 0 5 0 0 0 0 8.5254 10.2605 0.7038 F 0 0 0 0 0 0 -4.7838 1.3904 0.0118 H 0 0 0 0 0 0 -4.4063 2.3624 -2.2466 H 0 0 0 0 0 0 -2.1813 3.3346 -2.8229 H 0 0 0 0 0 0 -2.9609 1.3879 1.6816 H 0 0 0 0 0 0 2.9777 3.5342 -0.2164 H 0 0 0 0 0 0 2.3259 3.9771 -1.7758 H 0 0 0 0 0 0 1.3872 6.0841 -0.8332 H 0 0 0 0 0 0 1.9043 5.6163 0.7756 H 0 0 0 0 0 0 3.2885 7.2182 1.1762 H 0 0 0 0 0 0 5.0089 8.1078 2.5562 H 0 0 0 0 0 0 7.0552 9.4903 2.6957 H 0 0 0 0 0 0 5.4598 7.9424 -1.7458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03476479 > -113.941 > 0.00013425 > 1 > ZINC03476479-1356 $$$$ ZINC03476658 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 1.4336 6.6482 9.1119 C 0 0 0 0 0 0 0.1833 5.8444 8.9893 C 0 0 0 0 0 0 -0.6146 5.3675 9.9980 C 0 0 0 0 0 0 -1.7404 4.6321 9.5217 C 0 0 0 0 0 0 -1.7922 4.5476 8.1549 C 0 0 0 0 0 0 -0.4447 5.3950 7.4243 S 0 0 0 0 0 0 -2.7903 3.8886 7.2849 C 0 0 0 0 0 0 -3.8258 3.4342 7.7666 O 0 0 0 0 0 0 -2.4988 3.7890 5.9814 N 0 0 0 0 0 0 -3.3173 3.1190 4.9799 C 0 0 1 0 0 0 -3.7415 2.2203 5.4341 H 0 0 0 0 0 0 -4.4749 4.0227 4.5262 C 0 0 0 0 0 0 -2.4634 2.6930 3.7938 C 0 0 0 0 0 0 -2.5328 1.3655 3.3157 C 0 0 0 0 0 0 -1.7423 0.9620 2.2204 C 0 0 0 0 0 0 -0.8820 1.8904 1.6037 C 0 0 0 0 0 0 -0.8117 3.2181 2.0647 C 0 0 0 0 0 0 -1.6018 3.6192 3.1606 C 0 0 0 0 0 0 0.1149 1.4010 0.1993 S 0 0 0 0 0 0 -0.3292 0.0782 -0.2587 O 0 0 0 0 0 0 1.5284 1.6796 0.4816 O 0 0 0 0 0 0 -0.3668 2.4996 -1.0040 N 0 0 0 0 0 0 2.2714 6.1349 8.6393 H 0 0 0 0 0 0 1.3177 7.6193 8.6302 H 0 0 0 0 0 0 1.6920 6.8204 10.1570 H 0 0 0 0 0 0 -0.4351 5.5188 11.0529 H 0 0 0 0 0 0 -2.4725 4.1901 10.1823 H 0 0 0 0 0 0 -1.6059 4.1454 5.6814 H 0 0 0 0 0 0 -5.0995 3.5139 3.7916 H 0 0 0 0 0 0 -5.1161 4.2929 5.3661 H 0 0 0 0 0 0 -4.1132 4.9459 4.0731 H 0 0 0 0 0 0 -3.1894 0.6491 3.7891 H 0 0 0 0 0 0 -1.7891 -0.0531 1.8527 H 0 0 0 0 0 0 -0.1499 3.9151 1.5706 H 0 0 0 0 0 0 -1.5500 4.6417 3.5061 H 0 0 0 0 0 0 -1.2867 2.2258 -1.3410 H 0 0 0 0 0 0 0.3160 2.4581 -1.7573 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03476658 > 10_S_9_13_12_11 > -27.2506 > 0.000142761 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03476658-1357 $$$$ ZINC03476660 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -4.8385 10.0417 4.1827 C 0 0 0 0 0 0 -5.1601 8.7010 4.7515 C 0 0 0 0 0 0 -6.2735 8.3321 5.4627 C 0 0 0 0 0 0 -6.2565 6.9618 5.8590 C 0 0 0 0 0 0 -5.1345 6.2928 5.4449 C 0 0 0 0 0 0 -4.0628 7.3577 4.5587 S 0 0 0 0 0 0 -4.7418 4.8827 5.6574 C 0 0 0 0 0 0 -5.4084 4.1605 6.3952 O 0 0 0 0 0 0 -3.6634 4.4391 4.9983 N 0 0 0 0 0 0 -3.1530 3.0749 5.0315 C 0 0 2 0 0 0 -4.0051 2.3928 5.0822 H 0 0 0 0 0 0 -2.2822 2.8514 6.2776 C 0 0 0 0 0 0 -2.3742 2.7619 3.7612 C 0 0 0 0 0 0 -2.6315 1.5655 3.0554 C 0 0 0 0 0 0 -1.9144 1.2664 1.8793 C 0 0 0 0 0 0 -0.9340 2.1623 1.4137 C 0 0 0 0 0 0 -0.6677 3.3575 2.1085 C 0 0 0 0 0 0 -1.3856 3.6547 3.2845 C 0 0 0 0 0 0 -0.0441 1.7857 -0.0939 S 0 0 0 0 0 0 0.7314 0.5529 0.0893 O 0 0 0 0 0 0 0.5828 3.0181 -0.5889 O 0 0 0 0 0 0 -1.2897 1.4205 -1.1909 N 0 0 0 0 0 0 -3.9167 10.4335 4.6132 H 0 0 0 0 0 0 -4.7077 9.9823 3.1019 H 0 0 0 0 0 0 -5.6347 10.7585 4.3854 H 0 0 0 0 0 0 -7.0935 8.9897 5.7135 H 0 0 0 0 0 0 -7.0544 6.5078 6.4291 H 0 0 0 0 0 0 -3.2020 5.0881 4.3824 H 0 0 0 0 0 0 -1.9188 1.8242 6.3181 H 0 0 0 0 0 0 -1.4146 3.5113 6.2875 H 0 0 0 0 0 0 -2.8494 3.0320 7.1916 H 0 0 0 0 0 0 -3.3805 0.8724 3.4116 H 0 0 0 0 0 0 -2.1038 0.3549 1.3305 H 0 0 0 0 0 0 0.0893 4.0341 1.7384 H 0 0 0 0 0 0 -1.1652 4.5649 3.8234 H 0 0 0 0 0 0 -0.8744 0.9506 -1.9922 H 0 0 0 0 0 0 -1.7344 2.2898 -1.4763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03476660 > 10_R_9_13_12_11 > -27.2047 > 9.4456e-05 > 1 > 10_R_9_13_12_11 > 10_R_9_13_12_11 > ZINC03476660-1358 $$$$ ZINC03480404 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 -6.0842 5.0501 -3.1877 C 0 0 0 0 0 0 -4.8091 5.6184 -3.8173 C 0 0 0 0 0 0 -3.7680 5.6101 -2.8549 O 0 0 0 0 0 0 -2.5599 6.0650 -3.2056 C 0 0 0 0 0 0 -2.2495 6.5021 -4.3124 O 0 0 0 0 0 0 -1.7970 5.9376 -2.1148 N 0 0 0 0 0 0 -0.4971 6.2394 -1.9648 C 0 0 0 0 0 0 0.2443 6.6812 -2.8382 O 0 0 0 0 0 0 0.0802 5.9779 -0.5734 C 0 0 0 0 0 0 0.2429 4.5414 -0.3375 N 0 0 0 0 0 0 1.3923 3.8806 -0.4839 C 0 0 0 0 0 0 2.4900 4.3516 -0.7678 O 0 0 0 0 0 0 1.1373 2.4070 -0.2176 C 0 0 2 0 0 0 1.3009 1.8391 -1.1345 H 0 0 0 0 0 0 -0.2790 2.4747 0.0938 N 0 0 0 0 0 0 -0.7565 3.7156 -0.0063 C 0 0 0 0 0 0 -1.9295 4.0389 0.1588 O 0 0 0 0 0 0 1.9838 1.8573 0.9472 C 0 0 0 0 0 0 1.6704 0.3930 1.2916 C 0 0 0 0 0 0 2.5425 -0.1200 2.4200 C 0 0 0 0 0 0 3.7994 -0.6949 2.1381 C 0 0 0 0 0 0 4.6125 -1.1662 3.1871 C 0 0 0 0 0 0 4.1726 -1.0633 4.5210 C 0 0 0 0 0 0 2.9192 -0.4876 4.8057 C 0 0 0 0 0 0 2.1054 -0.0159 3.7573 C 0 0 0 0 0 0 -5.9306 4.0257 -2.8477 H 0 0 0 0 0 0 -6.3975 5.6464 -2.3304 H 0 0 0 0 0 0 -6.9022 5.0446 -3.9081 H 0 0 0 0 0 0 -4.9822 6.6378 -4.1658 H 0 0 0 0 0 0 -4.5174 5.0216 -4.6829 H 0 0 0 0 0 0 -2.2612 5.5413 -1.3103 H 0 0 0 0 0 0 -0.5739 6.4147 0.1826 H 0 0 0 0 0 0 1.0361 6.4973 -0.4818 H 0 0 0 0 0 0 -0.8533 1.6751 0.3088 H 0 0 0 0 0 0 3.0404 1.9407 0.6847 H 0 0 0 0 0 0 1.8492 2.4778 1.8351 H 0 0 0 0 0 0 0.6239 0.2826 1.5777 H 0 0 0 0 0 0 1.8163 -0.2390 0.4144 H 0 0 0 0 0 0 4.1467 -0.7745 1.1179 H 0 0 0 0 0 0 5.5751 -1.6055 2.9686 H 0 0 0 0 0 0 4.7971 -1.4242 5.3253 H 0 0 0 0 0 0 2.5828 -0.4069 5.8292 H 0 0 0 0 0 0 1.1469 0.4272 3.9858 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 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 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03480404 > 13_R_15_11_18_14 > -67.0863 > 0.000100664 > 1 > 13_R_15_11_18_14 > 13_R_15_11_18_14 > ZINC03480404-1359 $$$$ ZINC03484042 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.5056 -0.0580 0.8655 C 0 0 0 0 0 0 1.2795 0.2285 -0.2722 C 0 0 0 0 0 0 1.1849 1.4911 -0.8850 C 0 0 0 0 0 0 0.3057 2.4761 -0.3793 C 0 0 0 0 0 0 -0.4775 2.1897 0.7724 C 0 0 0 0 0 0 -0.3620 0.9199 1.3870 C 0 0 0 0 0 0 -1.4114 3.2110 1.3623 C 0 0 0 0 0 0 -1.1617 4.4119 1.3792 O 0 0 0 0 0 0 -2.5817 2.7502 1.7876 N 0 0 0 0 0 0 0.2487 3.7126 -0.9815 O 0 0 0 0 0 0 -0.1178 3.7331 -2.3634 C 0 0 0 0 0 0 -1.6182 4.0095 -2.5091 C 0 0 0 0 0 0 -2.1933 3.6694 -3.5414 O 0 0 0 0 0 0 -2.1994 4.6425 -1.4756 N 0 0 0 0 0 0 -3.5533 5.0186 -1.2622 C 0 0 0 0 0 0 -4.6340 4.6085 -2.0922 C 0 0 0 0 0 0 -5.9586 5.0041 -1.8028 C 0 0 0 0 0 0 -6.1848 5.8085 -0.6741 C 0 0 0 0 0 0 -5.1371 6.2097 0.1422 C 0 0 0 0 0 0 -3.8132 5.8270 -0.1300 C 0 0 0 0 0 0 -5.6182 7.0675 1.2799 C 0 0 0 0 0 0 -7.1605 6.9766 1.1823 C 0 0 0 0 0 0 -7.5032 6.3444 -0.1885 C 0 0 0 0 0 0 0.5873 -1.0230 1.3451 H 0 0 0 0 0 0 1.9560 -0.5147 -0.6688 H 0 0 0 0 0 0 1.8050 1.7065 -1.7427 H 0 0 0 0 0 0 -0.9295 0.6917 2.2773 H 0 0 0 0 0 0 -2.8031 1.7752 1.6767 H 0 0 0 0 0 0 -3.2611 3.4153 2.1194 H 0 0 0 0 0 0 0.4286 4.5381 -2.8546 H 0 0 0 0 0 0 0.1319 2.8140 -2.8944 H 0 0 0 0 0 0 -1.5608 4.8461 -0.7133 H 0 0 0 0 0 0 -4.4751 3.9838 -2.9575 H 0 0 0 0 0 0 -6.7753 4.6935 -2.4375 H 0 0 0 0 0 0 -3.0115 6.1516 0.5185 H 0 0 0 0 0 0 -5.2416 6.7093 2.2385 H 0 0 0 0 0 0 -5.2714 8.0904 1.1289 H 0 0 0 0 0 0 -7.5125 6.3037 1.9651 H 0 0 0 0 0 0 -7.6532 7.9360 1.3423 H 0 0 0 0 0 0 -7.8664 7.0948 -0.8916 H 0 0 0 0 0 0 -8.2495 5.5535 -0.1049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03484042 > 3.92582 > 0.000152926 > 1 > ZINC03484042-1360 $$$$ ZINC03487860 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -2.2952 -9.6322 -2.9232 C 0 0 0 0 0 0 -1.9354 -8.4287 -2.0176 C 0 0 0 0 0 0 -1.1544 -7.4480 -2.9224 C 0 0 0 0 0 0 -1.0148 -8.9987 -0.9138 C 0 0 0 0 0 0 -3.1881 -7.7403 -1.3980 C 0 0 0 0 0 0 -4.4831 -8.2530 -1.6816 C 0 0 0 0 0 0 -5.6468 -7.6723 -1.1488 C 0 0 0 0 0 0 -5.5495 -6.5582 -0.3054 C 0 0 0 0 0 0 -4.2868 -6.0266 -0.0038 C 0 0 0 0 0 0 -3.1058 -6.5903 -0.5480 C 0 0 0 0 0 0 -1.8368 -6.0518 -0.2008 N 0 0 0 0 0 0 -1.4966 -4.7903 0.1173 C 0 0 0 0 0 0 -2.2863 -3.8465 0.1740 O 0 0 0 0 0 0 -0.0091 -4.5634 0.3987 C 0 0 0 0 0 0 0.2746 -3.1740 0.3391 O 0 0 0 0 0 0 1.5277 -2.7363 0.5168 C 0 0 0 0 0 0 2.4924 -3.4760 0.7113 O 0 0 0 0 0 0 1.6019 -1.2577 0.4497 C 0 0 0 0 0 0 2.7761 -0.6159 0.5906 C 0 0 0 0 0 0 2.8656 0.9009 0.5264 C 0 0 0 0 0 0 1.5290 1.6227 0.2981 C 0 0 0 0 0 0 1.4868 2.8460 0.2332 O 0 0 0 0 0 0 0.4207 0.8727 0.1734 N 0 0 0 0 0 0 0.4307 -0.5380 0.2411 N 0 0 0 0 0 0 -2.9213 -9.3340 -3.7654 H 0 0 0 0 0 0 -1.4032 -10.0936 -3.3489 H 0 0 0 0 0 0 -2.8152 -10.4165 -2.3713 H 0 0 0 0 0 0 -0.7281 -6.6006 -2.3922 H 0 0 0 0 0 0 -0.3213 -7.9455 -3.4203 H 0 0 0 0 0 0 -1.8006 -7.0438 -3.7030 H 0 0 0 0 0 0 -1.5619 -9.6934 -0.2746 H 0 0 0 0 0 0 -0.1783 -9.5507 -1.3444 H 0 0 0 0 0 0 -0.5771 -8.2444 -0.2659 H 0 0 0 0 0 0 -4.6332 -9.1098 -2.3176 H 0 0 0 0 0 0 -6.6162 -8.0871 -1.3854 H 0 0 0 0 0 0 -6.4394 -6.1117 0.1139 H 0 0 0 0 0 0 -4.2475 -5.1788 0.6638 H 0 0 0 0 0 0 -1.0679 -6.6925 -0.3068 H 0 0 0 0 0 0 0.5885 -5.1041 -0.3380 H 0 0 0 0 0 0 0.2316 -4.9585 1.3871 H 0 0 0 0 0 0 3.6953 -1.1607 0.7547 H 0 0 0 0 0 0 3.2990 1.2666 1.4570 H 0 0 0 0 0 0 3.5483 1.1790 -0.2761 H 0 0 0 0 0 0 -0.4770 1.3104 0.0231 H 0 0 0 0 0 0 -0.4419 -1.0503 0.1603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03487860 > 4.05279 > 0.000103877 > 1 > ZINC03487860-1361 $$$$ ZINC03490940 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.4363 6.7600 0.6368 C 0 0 0 0 0 0 0.8419 5.7523 -0.3508 C 0 0 0 0 0 0 -0.3812 5.2610 0.1868 O 0 0 0 0 0 0 -1.0968 4.3171 -0.5251 C 0 0 0 0 0 0 -2.3053 3.7878 -0.0045 C 0 0 0 0 0 0 -2.9918 2.8382 -0.7959 C 0 0 0 0 0 0 -2.4675 2.4585 -2.0427 C 0 0 0 0 0 0 -1.2666 3.0424 -2.4651 C 0 0 0 0 0 0 -0.5970 3.9468 -1.7306 N 0 0 0 0 0 0 -2.8474 4.1985 1.3277 C 0 0 0 0 0 0 -2.2228 4.8298 2.1794 O 0 0 0 0 0 0 -4.1195 3.8032 1.5110 O 0 0 0 0 0 0 -4.7845 4.1082 2.7352 C 0 0 0 0 0 0 -6.2408 3.6389 2.6764 C 0 0 0 0 0 0 -6.8979 3.6048 3.7145 O 0 0 0 0 0 0 -6.7135 3.3128 1.4600 N 0 0 0 0 0 0 -7.9364 2.8514 1.0801 C 0 0 0 0 0 0 -8.3583 2.6654 -0.2247 C 0 0 0 0 0 0 -9.6795 2.1194 -0.3146 C 0 0 0 0 0 0 -10.2693 1.9238 0.9037 C 0 0 0 0 0 0 -9.2095 2.3849 2.1984 S 0 0 0 0 0 0 -7.5106 2.9627 -1.4225 C 0 0 0 0 0 0 -6.2836 2.9560 -1.4010 O 0 0 0 0 0 0 -8.1702 3.3216 -2.5175 N 0 0 0 0 0 0 0.7540 7.5944 0.7995 H 0 0 0 0 0 0 1.6276 6.2913 1.6023 H 0 0 0 0 0 0 2.3785 7.1624 0.2649 H 0 0 0 0 0 0 1.5444 4.9323 -0.5085 H 0 0 0 0 0 0 0.6671 6.2375 -1.3125 H 0 0 0 0 0 0 -3.9123 2.3831 -0.4620 H 0 0 0 0 0 0 -2.9788 1.7355 -2.6606 H 0 0 0 0 0 0 -0.8316 2.7776 -3.4175 H 0 0 0 0 0 0 -4.2841 3.6165 3.5713 H 0 0 0 0 0 0 -4.7745 5.1831 2.9244 H 0 0 0 0 0 0 -6.0367 3.4140 0.7124 H 0 0 0 0 0 0 -10.1474 1.8837 -1.2589 H 0 0 0 0 0 0 -11.2500 1.5301 1.1303 H 0 0 0 0 0 0 -9.1731 3.3971 -2.4994 H 0 0 0 0 0 0 -7.6333 3.5647 -3.3343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03490940 > -52.5075 > 9.04883e-05 > 1 > ZINC03490940-1362 $$$$ ZINC03495848 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2294 9.3288 4.3769 C 0 0 0 0 0 0 0.4852 10.2680 3.4191 C 0 0 0 0 0 0 0.6049 11.6331 3.7566 C 0 0 0 0 0 0 1.2587 12.5274 2.8888 C 0 0 0 0 0 0 1.7997 12.0585 1.6782 C 0 0 0 0 0 0 1.6849 10.6981 1.3364 C 0 0 0 0 0 0 1.0218 9.7935 2.1961 C 0 0 0 0 0 0 0.9247 8.4821 1.8962 N 0 0 0 0 0 0 0.6574 7.7560 0.7605 C 0 0 0 0 0 0 0.4774 6.4713 0.9970 N 0 0 0 0 0 0 0.2199 5.7887 -0.1153 C 0 0 0 0 0 0 0.1315 6.2628 -1.3542 N 0 0 0 0 0 0 0.3271 7.5616 -1.3917 C 0 0 0 0 0 0 0.5999 8.3857 -0.4043 N 0 0 0 0 0 0 0.2416 8.1240 -2.6247 N 0 0 0 0 0 0 0.0609 4.2944 0.0404 C 0 0 0 0 0 0 1.6892 3.4987 -0.1003 S 0 0 0 0 0 0 1.1812 1.8316 0.1266 C 0 0 0 0 0 0 -0.0752 1.4386 0.3542 N 0 0 0 0 0 0 -0.0224 0.0683 0.4696 N 0 0 0 0 0 0 1.2614 -0.2505 0.3020 C 0 0 0 0 0 0 2.0620 0.8126 0.0841 N 0 0 0 0 0 0 3.4967 0.8709 -0.1401 C 0 0 0 0 0 0 1.7704 -1.6528 0.3503 C 0 0 0 0 0 0 0.4651 8.5857 4.7688 H 0 0 0 0 0 0 -0.6568 9.8695 5.2214 H 0 0 0 0 0 0 -1.0424 8.8118 3.8660 H 0 0 0 0 0 0 0.1945 12.0033 4.6845 H 0 0 0 0 0 0 1.3461 13.5716 3.1521 H 0 0 0 0 0 0 2.3048 12.7395 1.0096 H 0 0 0 0 0 0 2.1128 10.3548 0.4060 H 0 0 0 0 0 0 0.8378 7.8928 2.7047 H 0 0 0 0 0 0 0.2829 7.4981 -3.4106 H 0 0 0 0 0 0 0.6092 9.0554 -2.7205 H 0 0 0 0 0 0 -0.6114 3.9088 -0.7272 H 0 0 0 0 0 0 -0.3839 4.0685 1.0104 H 0 0 0 0 0 0 3.6951 1.3213 -1.1132 H 0 0 0 0 0 0 3.9616 1.4829 0.6334 H 0 0 0 0 0 0 3.9403 -0.1235 -0.1157 H 0 0 0 0 0 0 2.2354 -1.9173 -0.5991 H 0 0 0 0 0 0 2.5014 -1.7605 1.1514 H 0 0 0 0 0 0 0.9489 -2.3452 0.5372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03495848 > -233.333 > 0.000123963 > 1 > ZINC03495848-1363 $$$$ ZINC03500673 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 1.1677 4.7200 -3.5290 C 0 0 0 0 0 0 0.1553 4.0686 -2.5717 C 0 0 1 0 0 0 -0.5066 3.4454 -3.1747 H 0 0 0 0 0 0 0.8557 3.1673 -1.5387 C 0 0 0 0 0 0 1.9506 3.4974 -1.0877 O 0 0 0 0 0 0 0.1886 2.0595 -1.1691 N 0 0 0 0 0 0 0.5352 1.0822 -0.1989 C 0 0 0 0 0 0 -0.5266 0.3014 0.3297 C 0 0 0 0 0 0 -0.2827 -0.7040 1.2921 C 0 0 0 0 0 0 1.0431 -0.9105 1.7004 C 0 0 0 0 0 0 2.0829 -0.1663 1.1847 C 0 0 0 0 0 0 1.8689 0.8392 0.2281 C 0 0 0 0 0 0 3.2520 -0.5747 1.7407 O 0 0 0 0 0 0 2.9143 -1.6044 2.6337 C 0 0 0 0 0 0 1.5246 -1.8069 2.5978 O 0 0 0 0 0 0 -0.8679 5.3520 -1.7784 S 0 0 0 0 0 0 -1.9793 4.3003 -0.9100 C 0 0 0 0 0 0 -2.6056 3.2082 -1.3916 N 0 0 0 0 0 0 -3.3475 2.6257 -0.3235 N 0 0 0 0 0 0 -3.1350 3.3932 0.7156 C 0 0 0 0 0 0 -2.3164 4.3897 0.3646 N 0 0 0 0 0 0 -2.0482 5.1878 1.4157 C 0 0 0 0 0 0 -1.2615 6.3244 1.5713 C 0 0 0 0 0 0 -1.2407 6.8818 2.8678 C 0 0 0 0 0 0 -1.9768 6.3112 3.9306 C 0 0 0 0 0 0 -2.7682 5.1550 3.7510 C 0 0 0 0 0 0 -2.7834 4.6101 2.4713 C 0 0 0 0 0 0 -3.4500 3.4996 2.0170 N 0 0 0 0 0 0 -4.0347 2.9159 2.5941 H 0 0 0 0 0 0 1.8167 5.4205 -3.0015 H 0 0 0 0 0 0 1.8051 3.9710 -4.0003 H 0 0 0 0 0 0 0.6600 5.2698 -4.3213 H 0 0 0 0 0 0 -0.7467 1.9783 -1.5481 H 0 0 0 0 0 0 -1.5430 0.4730 0.0040 H 0 0 0 0 0 0 -1.0872 -1.2971 1.7003 H 0 0 0 0 0 0 2.7130 1.3910 -0.1569 H 0 0 0 0 0 0 3.2180 -1.3260 3.6435 H 0 0 0 0 0 0 3.4261 -2.5226 2.3430 H 0 0 0 0 0 0 -0.6957 6.7593 0.7602 H 0 0 0 0 0 0 -0.6454 7.7650 3.0509 H 0 0 0 0 0 0 -1.9310 6.7701 4.9079 H 0 0 0 0 0 0 -3.3241 4.7254 4.5716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03500673 > 2_S_16_4_1_3 > 22.0979 > 0.000170603 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03500673-1364 $$$$ ZINC03507636 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -6.6042 -1.1175 -3.6621 C 0 0 0 0 0 0 -6.3383 -0.7133 -2.2016 C 0 0 2 0 0 0 -7.1541 -0.0567 -1.8915 H 0 0 0 0 0 0 -5.0074 0.0509 -2.0280 C 0 0 0 0 0 0 -4.1922 0.0867 -2.9487 O 0 0 0 0 0 0 -4.8181 0.6527 -0.8429 N 0 0 0 0 0 0 -3.6863 1.3606 -0.3633 C 0 0 0 0 0 0 -2.7698 2.0325 -1.2062 C 0 0 0 0 0 0 -1.6692 2.7318 -0.6629 C 0 0 0 0 0 0 -1.5042 2.7547 0.7403 C 0 0 0 0 0 0 -2.4219 2.1011 1.5847 C 0 0 0 0 0 0 -3.5247 1.4017 1.0386 C 0 0 0 0 0 0 -4.4703 0.7412 1.7959 O 0 0 0 0 0 0 -4.3044 0.7072 3.2054 C 0 0 0 0 0 0 -0.7119 3.4318 -1.5436 N 0 3 0 0 0 0 -0.9299 3.4424 -2.7503 O 0 0 0 0 0 0 0.2560 3.9783 -1.0235 O 0 5 0 0 0 0 -6.3291 -1.9103 -1.4209 O 0 0 0 0 0 0 -6.6144 -1.8965 -0.1000 C 0 0 0 0 0 0 -6.9057 -0.8696 0.5170 O 0 0 0 0 0 0 -6.5295 -3.2430 0.5335 C 0 0 0 0 0 0 -6.1740 -4.3967 -0.2067 C 0 0 0 0 0 0 -6.1011 -5.6549 0.4231 C 0 0 0 0 0 0 -6.3817 -5.7760 1.7960 C 0 0 0 0 0 0 -6.7355 -4.6358 2.5428 C 0 0 0 0 0 0 -6.8079 -3.3772 1.9134 C 0 0 0 0 0 0 -6.3081 -6.9994 2.3920 O 0 0 0 0 0 0 -7.5686 -1.6147 -3.7618 H 0 0 0 0 0 0 -6.6105 -0.2450 -4.3164 H 0 0 0 0 0 0 -5.8369 -1.8004 -4.0295 H 0 0 0 0 0 0 -5.5162 0.4493 -0.1347 H 0 0 0 0 0 0 -2.9008 2.0251 -2.2782 H 0 0 0 0 0 0 -0.6689 3.2842 1.1760 H 0 0 0 0 0 0 -2.2568 2.1540 2.6498 H 0 0 0 0 0 0 -5.1148 0.1272 3.6470 H 0 0 0 0 0 0 -3.3655 0.2276 3.4855 H 0 0 0 0 0 0 -4.3431 1.7087 3.6358 H 0 0 0 0 0 0 -5.9519 -4.3335 -1.2623 H 0 0 0 0 0 0 -5.8287 -6.5300 -0.1492 H 0 0 0 0 0 0 -6.9536 -4.7126 3.5977 H 0 0 0 0 0 0 -7.0804 -2.5095 2.4979 H 0 0 0 0 0 0 -6.5159 -6.9884 3.3130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03507636 > 2_R_18_4_1_3 > -10.2978 > 9.36402e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03507636-1365 $$$$ ZINC03507638 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 4.0148 -4.8754 3.1352 C 0 0 0 0 0 0 3.3294 -4.3929 1.8452 C 0 0 1 0 0 0 2.3291 -4.8309 1.8237 H 0 0 0 0 0 0 3.1902 -2.8556 1.7869 C 0 0 0 0 0 0 3.8711 -2.1490 2.5286 O 0 0 0 0 0 0 2.3045 -2.3792 0.8947 N 0 0 0 0 0 0 1.9503 -1.0368 0.5982 C 0 0 0 0 0 0 2.1379 0.0409 1.4947 C 0 0 0 0 0 0 1.7402 1.3427 1.1332 C 0 0 0 0 0 0 1.1440 1.5955 -0.1225 C 0 0 0 0 0 0 0.9471 0.5125 -1.0116 C 0 0 0 0 0 0 1.3435 -0.7902 -0.6504 C 0 0 0 0 0 0 0.7371 2.9885 -0.4679 C 0 0 0 0 0 0 0.8687 3.9439 0.2951 O 0 0 0 0 0 0 0.1268 3.2305 -1.8441 C 0 0 0 0 0 0 4.1028 -4.8705 0.7426 O 0 0 0 0 0 0 3.5730 -5.0050 -0.4936 C 0 0 0 0 0 0 2.4014 -4.7249 -0.7623 O 0 0 0 0 0 0 4.5486 -5.5198 -1.4962 C 0 0 0 0 0 0 5.8948 -5.7976 -1.1548 C 0 0 0 0 0 0 6.7926 -6.2831 -2.1259 C 0 0 0 0 0 0 6.3586 -6.4965 -3.4466 C 0 0 0 0 0 0 5.0228 -6.2233 -3.7986 C 0 0 0 0 0 0 4.1245 -5.7375 -2.8276 C 0 0 0 0 0 0 7.2378 -6.9670 -4.3756 O 0 0 0 0 0 0 3.4801 -4.5254 4.0189 H 0 0 0 0 0 0 4.0503 -5.9637 3.1769 H 0 0 0 0 0 0 5.0389 -4.5055 3.2010 H 0 0 0 0 0 0 1.9115 -3.0859 0.2847 H 0 0 0 0 0 0 2.5799 -0.1065 2.4691 H 0 0 0 0 0 0 1.8964 2.1529 1.8324 H 0 0 0 0 0 0 0.4915 0.6592 -1.9794 H 0 0 0 0 0 0 1.1826 -1.6003 -1.3476 H 0 0 0 0 0 0 0.8251 2.9346 -2.6262 H 0 0 0 0 0 0 -0.7970 2.6638 -1.9546 H 0 0 0 0 0 0 -0.1019 4.2886 -1.9704 H 0 0 0 0 0 0 6.2571 -5.6415 -0.1489 H 0 0 0 0 0 0 7.8180 -6.4917 -1.8567 H 0 0 0 0 0 0 4.6747 -6.3821 -4.8085 H 0 0 0 0 0 0 3.1018 -5.5327 -3.1117 H 0 0 0 0 0 0 6.8630 -7.0758 -5.2354 H 0 0 0 0 0 0 1 2 1 0 0 0 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 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03507638 > 2_S_16_4_1_3 > -3.12565 > 0.00011951 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03507638-1366 $$$$ ZINC03507808 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.4924 -4.7611 -3.2947 C 0 0 0 0 0 0 4.4881 -3.7968 -2.0959 C 0 0 1 0 0 0 5.3687 -3.1574 -2.1885 H 0 0 0 0 0 0 3.2330 -2.8967 -2.0629 C 0 0 0 0 0 0 2.2443 -3.1975 -2.7302 O 0 0 0 0 0 0 3.3102 -1.8080 -1.2778 N 0 0 0 0 0 0 2.3415 -0.7997 -1.0264 C 0 0 0 0 0 0 1.2591 -0.5177 -1.8940 C 0 0 0 0 0 0 0.3468 0.5079 -1.5803 C 0 0 0 0 0 0 0.5036 1.2665 -0.4061 C 0 0 0 0 0 0 1.6056 1.0129 0.4505 C 0 0 0 0 0 0 2.5088 -0.0212 0.1387 C 0 0 0 0 0 0 1.8100 1.7540 1.5926 O 0 0 0 0 0 0 1.0740 2.9713 1.6434 C 0 0 0 0 0 0 -0.3818 2.7099 1.2266 C 0 0 0 0 0 0 -0.4142 2.2510 -0.1201 O 0 0 0 0 0 0 4.5718 -4.5870 -0.9083 O 0 0 0 0 0 0 5.0220 -4.0726 0.2579 C 0 0 0 0 0 0 5.3848 -2.9000 0.3846 O 0 0 0 0 0 0 5.0285 -5.0633 1.3718 C 0 0 0 0 0 0 4.5855 -6.3960 1.1895 C 0 0 0 0 0 0 4.6039 -7.3082 2.2630 C 0 0 0 0 0 0 5.0632 -6.9017 3.5287 C 0 0 0 0 0 0 5.5054 -5.5790 3.7227 C 0 0 0 0 0 0 5.4874 -4.6664 2.6492 C 0 0 0 0 0 0 5.0756 -7.7946 4.5583 O 0 0 0 0 0 0 3.6560 -5.4595 -3.2434 H 0 0 0 0 0 0 4.4114 -4.2175 -4.2366 H 0 0 0 0 0 0 5.4122 -5.3445 -3.3251 H 0 0 0 0 0 0 4.1499 -1.7651 -0.7121 H 0 0 0 0 0 0 1.1076 -1.0731 -2.8075 H 0 0 0 0 0 0 -0.4829 0.7096 -2.2413 H 0 0 0 0 0 0 3.3354 -0.2077 0.8086 H 0 0 0 0 0 0 1.1137 3.3657 2.6588 H 0 0 0 0 0 0 1.5373 3.7121 0.9901 H 0 0 0 0 0 0 -0.8467 1.9714 1.8815 H 0 0 0 0 0 0 -0.9695 3.6248 1.3021 H 0 0 0 0 0 0 4.2254 -6.7360 0.2291 H 0 0 0 0 0 0 4.2635 -8.3230 2.1151 H 0 0 0 0 0 0 5.8605 -5.2515 4.6887 H 0 0 0 0 0 0 5.8297 -3.6541 2.8125 H 0 0 0 0 0 0 5.3902 -7.4333 5.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 26 42 1 0 0 0 M END > ZINC03507808 > 2_S_17_4_1_3 > -0.874809 > 0.000165805 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03507808-1367 $$$$ ZINC03507809 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.1098 -2.9370 3.1914 C 0 0 0 0 0 0 5.5086 -2.6286 1.8092 C 0 0 2 0 0 0 6.2448 -2.0401 1.2572 H 0 0 0 0 0 0 4.2003 -1.8122 1.9000 C 0 0 0 0 0 0 3.5885 -1.7498 2.9653 O 0 0 0 0 0 0 3.8056 -1.2057 0.7668 N 0 0 0 0 0 0 2.6625 -0.3993 0.5187 C 0 0 0 0 0 0 1.9383 0.2702 1.5343 C 0 0 0 0 0 0 0.8287 1.0716 1.2040 C 0 0 0 0 0 0 0.4335 1.2238 -0.1374 C 0 0 0 0 0 0 1.1469 0.5465 -1.1596 C 0 0 0 0 0 0 2.2629 -0.2443 -0.8259 C 0 0 0 0 0 0 0.7770 0.6527 -2.4813 O 0 0 0 0 0 0 -0.5370 1.1613 -2.6837 C 0 0 0 0 0 0 -0.7499 2.3987 -1.7978 C 0 0 0 0 0 0 -0.6456 2.0266 -0.4280 O 0 0 0 0 0 0 5.2783 -3.8766 1.1524 O 0 0 0 0 0 0 5.1788 -3.9646 -0.1928 C 0 0 0 0 0 0 5.2734 -2.9895 -0.9432 O 0 0 0 0 0 0 4.9376 -5.3550 -0.6731 C 0 0 0 0 0 0 4.8151 -6.4447 0.2232 C 0 0 0 0 0 0 4.5868 -7.7472 -0.2628 C 0 0 0 0 0 0 4.4777 -7.9770 -1.6461 C 0 0 0 0 0 0 4.5968 -6.9015 -2.5471 C 0 0 0 0 0 0 4.8254 -5.5987 -2.0615 C 0 0 0 0 0 0 4.2570 -9.2421 -2.1023 O 0 0 0 0 0 0 5.4390 -3.5602 3.7843 H 0 0 0 0 0 0 7.0586 -3.4646 3.0973 H 0 0 0 0 0 0 6.2926 -2.0207 3.7538 H 0 0 0 0 0 0 4.3608 -1.4469 -0.0459 H 0 0 0 0 0 0 2.2196 0.1928 2.5738 H 0 0 0 0 0 0 0.2832 1.5816 1.9840 H 0 0 0 0 0 0 2.8002 -0.7443 -1.6184 H 0 0 0 0 0 0 -0.6570 1.4213 -3.7354 H 0 0 0 0 0 0 -1.2729 0.3891 -2.4550 H 0 0 0 0 0 0 -0.0160 3.1722 -2.0286 H 0 0 0 0 0 0 -1.7370 2.8267 -1.9730 H 0 0 0 0 0 0 4.8924 -6.2981 1.2909 H 0 0 0 0 0 0 4.4940 -8.5727 0.4282 H 0 0 0 0 0 0 4.5150 -7.0617 -3.6120 H 0 0 0 0 0 0 4.9148 -4.7824 -2.7647 H 0 0 0 0 0 0 4.1887 -9.3017 -3.0422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 26 42 1 0 0 0 M END > ZINC03507809 > 2_R_17_4_1_3 > -0.863796 > 8.25588e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03507809-1368 $$$$ ZINC03507831 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 5.8305 -4.5055 -1.2020 C 0 0 0 0 0 0 5.2332 -5.2880 -0.1748 O 0 0 0 0 0 0 4.7200 -6.5312 -0.5014 C 0 0 0 0 0 0 4.5620 -6.9418 -1.8518 C 0 0 0 0 0 0 4.0387 -8.2069 -2.1713 C 0 0 0 0 0 0 3.6616 -9.0883 -1.1471 C 0 0 0 0 0 0 3.8042 -8.6964 0.1948 C 0 0 0 0 0 0 4.3209 -7.4250 0.5400 C 0 0 0 0 0 0 4.4405 -7.0931 2.0118 C 0 0 0 0 0 0 4.4792 -8.0001 2.8440 O 0 0 0 0 0 0 4.4287 -5.7848 2.2958 N 0 0 0 0 0 0 4.3576 -5.1584 3.4814 C 0 0 0 0 0 0 4.2809 -5.7110 4.5761 O 0 0 0 0 0 0 4.3975 -3.6217 3.4495 C 0 0 0 0 0 0 4.1628 -3.0899 2.1413 O 0 0 0 0 0 0 2.9152 -3.0519 1.6179 C 0 0 0 0 0 0 1.9248 -3.4985 2.1936 O 0 0 0 0 0 0 2.8831 -2.4697 0.2475 C 0 0 0 0 0 0 1.7205 -2.6212 -0.5421 C 0 0 0 0 0 0 1.6667 -2.0983 -1.8493 C 0 0 0 0 0 0 2.7771 -1.4127 -2.3784 C 0 0 0 0 0 0 3.9351 -1.2458 -1.5979 C 0 0 0 0 0 0 3.9891 -1.7688 -0.2911 C 0 0 0 0 0 0 2.7419 -0.9068 -3.6430 O 0 0 0 0 0 0 5.0867 -4.1568 -1.9198 H 0 0 0 0 0 0 6.2955 -3.6251 -0.7589 H 0 0 0 0 0 0 6.6118 -5.0571 -1.7270 H 0 0 0 0 0 0 4.8325 -6.3007 -2.6766 H 0 0 0 0 0 0 3.9280 -8.5018 -3.2049 H 0 0 0 0 0 0 3.2624 -10.0637 -1.3871 H 0 0 0 0 0 0 3.5090 -9.3861 0.9743 H 0 0 0 0 0 0 4.4913 -5.2039 1.4720 H 0 0 0 0 0 0 5.3825 -3.3000 3.7866 H 0 0 0 0 0 0 3.6773 -3.2248 4.1680 H 0 0 0 0 0 0 0.8625 -3.1485 -0.1478 H 0 0 0 0 0 0 0.7689 -2.2319 -2.4348 H 0 0 0 0 0 0 4.7832 -0.7127 -2.0031 H 0 0 0 0 0 0 4.8892 -1.6221 0.2881 H 0 0 0 0 0 0 1.9114 -1.0235 -4.0779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03507831 > -23.2504 > 0.000159146 > 1 > ZINC03507831-1369 $$$$ ZINC03509822 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 8.9648 3.9143 0.1879 C 0 0 0 0 0 0 7.6240 4.5670 0.0815 C 0 0 0 0 0 0 6.3742 4.0199 0.0647 C 0 0 0 0 0 0 5.4201 5.0726 -0.0466 C 0 0 0 0 0 0 6.1217 6.2555 -0.1015 C 0 0 0 0 0 0 7.4760 5.9419 -0.0181 N 0 0 0 0 0 0 8.5423 6.8649 -0.0290 C 0 0 0 0 0 0 8.9221 7.5131 1.1613 C 0 0 0 0 0 0 9.9871 8.4354 1.1534 C 0 0 0 0 0 0 10.6822 8.7166 -0.0504 C 0 0 0 0 0 0 10.2897 8.0595 -1.2344 C 0 0 0 0 0 0 9.2253 7.1375 -1.2288 C 0 0 0 0 0 0 11.7328 9.6014 -0.1502 O 0 0 0 0 0 0 12.1473 10.2854 1.0232 C 0 0 0 0 0 0 5.6439 7.6758 -0.2263 C 0 0 0 0 0 0 3.9361 4.9823 -0.0972 C 0 0 0 0 0 0 3.2034 5.9706 -0.1722 O 0 0 0 0 0 0 3.3587 3.5673 -0.0466 C 0 0 0 0 0 0 1.5377 3.5196 -0.1285 S 0 0 0 0 0 0 1.3291 1.7804 -0.0402 C 0 0 0 0 0 0 0.1119 1.2260 -0.0703 N 0 0 0 0 0 0 -0.7696 1.7019 -0.1421 H 0 0 0 0 0 0 0.3819 -0.0772 0.0176 C 0 0 0 0 0 0 1.6784 -0.3565 0.0993 N 0 0 0 0 0 0 2.3092 0.8753 0.0611 N 0 0 0 0 0 0 -0.6292 -1.0124 0.0196 N 0 0 0 0 0 0 9.5610 4.1015 -0.7054 H 0 0 0 0 0 0 9.5156 4.2927 1.0493 H 0 0 0 0 0 0 8.8653 2.8349 0.3031 H 0 0 0 0 0 0 6.1671 2.9611 0.1297 H 0 0 0 0 0 0 8.3929 7.2999 2.0785 H 0 0 0 0 0 0 10.2501 8.9131 2.0843 H 0 0 0 0 0 0 10.8122 8.2675 -2.1565 H 0 0 0 0 0 0 8.9301 6.6399 -2.1409 H 0 0 0 0 0 0 12.4923 9.5897 1.7894 H 0 0 0 0 0 0 12.9796 10.9456 0.7795 H 0 0 0 0 0 0 11.3450 10.9030 1.4292 H 0 0 0 0 0 0 5.0753 7.9668 0.6571 H 0 0 0 0 0 0 6.4562 8.3912 -0.3468 H 0 0 0 0 0 0 4.9896 7.7856 -1.0912 H 0 0 0 0 0 0 3.6878 3.0896 0.8760 H 0 0 0 0 0 0 3.7692 2.9931 -0.8770 H 0 0 0 0 0 0 -1.6088 -0.7873 -0.0437 H 0 0 0 0 0 0 -0.3853 -1.9905 0.0871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03509822 > -22.4051 > 0.000108807 > 1 > ZINC03509822-1370 $$$$ ZINC03513665 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6741 -4.7595 -3.5598 C 0 0 0 0 0 0 4.6932 -3.9099 -2.2775 C 0 0 1 0 0 0 5.5549 -3.2417 -2.3415 H 0 0 0 0 0 0 3.4185 -3.0528 -2.1168 C 0 0 0 0 0 0 2.3926 -3.3649 -2.7188 O 0 0 0 0 0 0 3.5186 -1.9963 -1.2913 N 0 0 0 0 0 0 2.5370 -1.0347 -0.9310 C 0 0 0 0 0 0 1.3975 -0.7451 -1.7193 C 0 0 0 0 0 0 0.4748 0.2326 -1.3004 C 0 0 0 0 0 0 0.6777 0.9354 -0.0989 C 0 0 0 0 0 0 1.8354 0.6754 0.6786 C 0 0 0 0 0 0 2.7494 -0.3110 0.2618 C 0 0 0 0 0 0 2.0846 1.3640 1.8443 O 0 0 0 0 0 0 1.3153 2.5513 2.0026 C 0 0 0 0 0 0 -0.1537 2.2626 1.6562 C 0 0 0 0 0 0 -0.2509 1.8729 0.2908 O 0 0 0 0 0 0 4.8380 -4.8016 -1.1702 O 0 0 0 0 0 0 5.3061 -4.3708 0.0232 C 0 0 0 0 0 0 5.6483 -3.2077 0.2509 O 0 0 0 0 0 0 5.3595 -5.4435 1.0155 C 0 0 0 0 0 0 5.7996 -5.3947 2.3317 C 0 0 0 0 0 0 6.3206 -4.3638 3.1384 C 0 0 0 0 0 0 6.6747 -4.6761 4.4700 C 0 0 0 0 0 0 6.5064 -5.9908 4.9678 C 0 0 0 0 0 0 5.9819 -7.0087 4.1398 C 0 0 0 0 0 0 5.6347 -6.6818 2.8189 C 0 0 0 0 0 0 5.1236 -7.5370 1.9080 N 0 0 0 0 0 0 4.9556 -6.7487 0.7875 N 0 0 0 0 0 0 4.5761 -7.0985 -0.0824 H 0 0 0 0 0 0 3.8581 -5.4833 -3.5448 H 0 0 0 0 0 0 4.5421 -4.1334 -4.4431 H 0 0 0 0 0 0 5.6067 -5.3103 -3.6801 H 0 0 0 0 0 0 4.3918 -1.9453 -0.7809 H 0 0 0 0 0 0 1.2095 -1.2584 -2.6505 H 0 0 0 0 0 0 -0.3983 0.4401 -1.9010 H 0 0 0 0 0 0 3.6188 -0.5036 0.8733 H 0 0 0 0 0 0 1.4026 2.8936 3.0338 H 0 0 0 0 0 0 1.7162 3.3403 1.3646 H 0 0 0 0 0 0 -0.5563 1.4761 2.2961 H 0 0 0 0 0 0 -0.7638 3.1520 1.8139 H 0 0 0 0 0 0 6.4480 -3.3615 2.7563 H 0 0 0 0 0 0 7.0766 -3.9060 5.1129 H 0 0 0 0 0 0 6.7797 -6.2196 5.9873 H 0 0 0 0 0 0 5.8479 -8.0152 4.5068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03513665 > 2_S_17_4_1_3 > 23.9682 > 7.90937e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03513665-1371 $$$$ ZINC03513691 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.2543 -4.5769 3.6381 C 0 0 0 0 0 0 0.3868 -4.7264 2.2473 C 0 0 1 0 0 0 1.3634 -5.1953 2.3870 H 0 0 0 0 0 0 -0.4462 -5.6160 1.2976 C 0 0 0 0 0 0 -1.5753 -5.9781 1.6261 O 0 0 0 0 0 0 0.1392 -5.9501 0.1370 N 0 0 0 0 0 0 -0.4086 -6.6213 -0.9834 C 0 0 0 0 0 0 -1.4423 -7.5818 -0.8896 C 0 0 0 0 0 0 -1.9206 -8.2174 -2.0501 C 0 0 0 0 0 0 -1.3649 -7.9027 -3.3037 C 0 0 0 0 0 0 -0.3284 -6.9543 -3.3993 C 0 0 0 0 0 0 0.1603 -6.3067 -2.2376 C 0 0 0 0 0 0 1.1718 -5.3670 -2.2454 O 0 0 0 0 0 0 1.6613 -4.9151 -3.4988 C 0 0 0 0 0 0 0.5266 -3.4136 1.6962 O 0 0 0 0 0 0 1.4692 -3.1415 0.7650 C 0 0 0 0 0 0 2.2886 -3.9654 0.3546 O 0 0 0 0 0 0 1.3920 -1.7649 0.2797 C 0 0 0 0 0 0 2.1579 -1.1414 -0.6962 C 0 0 0 0 0 0 3.2191 -1.5766 -1.5145 C 0 0 0 0 0 0 3.7787 -0.6524 -2.4247 C 0 0 0 0 0 0 3.2785 0.6699 -2.5029 C 0 0 0 0 0 0 2.2127 1.0834 -1.6720 C 0 0 0 0 0 0 1.6676 0.1524 -0.7729 C 0 0 0 0 0 0 0.6496 0.3901 0.0814 N 0 0 0 0 0 0 0.4874 -0.8178 0.7303 N 0 0 0 0 0 0 -0.2164 -0.9746 1.4395 H 0 0 0 0 0 0 -1.2311 -4.0957 3.5750 H 0 0 0 0 0 0 -0.3963 -5.5497 4.1105 H 0 0 0 0 0 0 0.3727 -3.9771 4.2973 H 0 0 0 0 0 0 1.0390 -5.5184 -0.0431 H 0 0 0 0 0 0 -1.8755 -7.8453 0.0640 H 0 0 0 0 0 0 -2.7132 -8.9478 -1.9756 H 0 0 0 0 0 0 -1.7327 -8.3920 -4.1940 H 0 0 0 0 0 0 0.0768 -6.7425 -4.3765 H 0 0 0 0 0 0 0.8635 -4.4913 -4.1103 H 0 0 0 0 0 0 2.4004 -4.1311 -3.3334 H 0 0 0 0 0 0 2.1512 -5.7198 -4.0484 H 0 0 0 0 0 0 3.5980 -2.5864 -1.4511 H 0 0 0 0 0 0 4.5948 -0.9565 -3.0644 H 0 0 0 0 0 0 3.7131 1.3696 -3.2014 H 0 0 0 0 0 0 1.8214 2.0884 -1.7219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03513691 > 2_S_15_4_1_3 > 11.8062 > 0.000171825 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03513691-1372 $$$$ ZINC03516690 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4640 2.8418 0.5301 C 0 0 0 0 0 0 -0.8669 3.2511 -0.1076 C 0 0 0 0 0 0 -1.5998 4.0457 0.8096 O 0 0 0 0 0 0 -2.7964 4.5186 0.4434 C 0 0 0 0 0 0 -3.3413 4.3330 -0.6433 O 0 0 0 0 0 0 -3.2426 5.2177 1.4918 N 0 0 0 0 0 0 -4.3888 5.9064 1.6122 C 0 0 0 0 0 0 -5.2533 6.0225 0.7480 O 0 0 0 0 0 0 -4.5898 6.6083 2.9558 C 0 0 0 0 0 0 -3.6517 7.7237 3.1091 N 0 0 0 0 0 0 -2.3814 7.5965 3.4949 C 0 0 0 0 0 0 -1.8229 6.5199 3.7111 O 0 0 0 0 0 0 -1.7093 8.9808 3.5134 C 0 0 2 0 0 0 -2.8085 9.7003 2.8828 N 0 0 0 0 0 0 -3.9200 8.9790 2.7462 C 0 0 0 0 0 0 -4.9870 9.4111 2.3273 O 0 0 0 0 0 0 -0.4966 9.0991 2.5613 C 0 0 0 0 0 0 -1.4220 9.4788 4.9608 C 0 0 0 0 0 0 -2.1493 10.6020 5.4453 C 0 0 0 0 0 0 -1.9470 11.1231 6.7323 C 0 0 0 0 0 0 -1.0001 10.5385 7.5804 C 0 0 0 0 0 0 -0.2537 9.4317 7.1411 C 0 0 0 0 0 0 -0.4493 8.8879 5.8370 C 0 0 0 0 0 0 0.3495 7.7695 5.4810 C 0 0 0 0 0 0 1.2921 7.2187 6.3693 C 0 0 0 0 0 0 1.4667 7.7726 7.6464 C 0 0 0 0 0 0 0.6923 8.8787 8.0297 C 0 0 0 0 0 0 0.3010 2.2639 1.4401 H 0 0 0 0 0 0 1.0490 2.2286 -0.1553 H 0 0 0 0 0 0 1.0604 3.7169 0.7887 H 0 0 0 0 0 0 -0.6882 3.8143 -1.0249 H 0 0 0 0 0 0 -1.4460 2.3657 -0.3745 H 0 0 0 0 0 0 -2.6219 5.2441 2.2889 H 0 0 0 0 0 0 -5.6207 6.9614 3.0241 H 0 0 0 0 0 0 -4.4629 5.8889 3.7660 H 0 0 0 0 0 0 -2.7699 10.6805 2.6566 H 0 0 0 0 0 0 -0.2135 10.1432 2.4269 H 0 0 0 0 0 0 0.3927 8.5823 2.9103 H 0 0 0 0 0 0 -0.7254 8.6940 1.5743 H 0 0 0 0 0 0 -2.8919 11.1056 4.8462 H 0 0 0 0 0 0 -2.5193 11.9756 7.0690 H 0 0 0 0 0 0 -0.8485 10.9458 8.5696 H 0 0 0 0 0 0 0.2710 7.2830 4.5269 H 0 0 0 0 0 0 1.8805 6.3642 6.0675 H 0 0 0 0 0 0 2.1892 7.3503 8.3299 H 0 0 0 0 0 0 0.8287 9.3018 9.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 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 13 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03516690 > 13_S_14_11_18_17 > -54.5789 > 0.000154572 > 1 > 13_S_14_11_18_17 > 13_S_14_11_18_17 > ZINC03516690-1373 $$$$ ZINC03518222 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.2525 3.3617 -0.0407 C 0 0 0 0 0 0 3.7803 2.9814 -1.3198 O 0 0 0 0 0 0 4.5461 3.2226 -2.3993 C 0 0 0 0 0 0 5.6458 3.7769 -2.3666 O 0 0 0 0 0 0 3.9336 2.7516 -3.6393 C 0 0 0 0 0 0 4.3781 2.7984 -4.9325 C 0 0 0 0 0 0 3.3729 2.1853 -5.7335 C 0 0 0 0 0 0 2.3776 1.8065 -4.8776 C 0 0 0 0 0 0 2.7132 2.1469 -3.5996 O 0 0 0 0 0 0 1.0576 1.1162 -5.0648 C 0 0 0 0 0 0 0.2306 1.1426 -3.8564 N 0 0 0 0 0 0 0.3415 0.2556 -2.8634 C 0 0 0 0 0 0 0.9632 -0.8063 -2.8812 O 0 0 0 0 0 0 -0.4099 0.7687 -1.6466 C 0 0 2 0 0 0 -1.2398 0.1112 -1.3861 H 0 0 0 0 0 0 -0.8966 2.0122 -2.2163 N 0 0 0 0 0 0 -0.4793 2.2101 -3.4668 C 0 0 0 0 0 0 -0.7148 3.2173 -4.1280 O 0 0 0 0 0 0 0.5329 1.0308 -0.4533 C 0 0 0 0 0 0 0.0060 1.9563 0.6003 C 0 0 0 0 0 0 0.3851 3.2430 0.7723 C 0 0 0 0 0 0 -0.3197 3.7942 1.8234 N 0 0 0 0 0 0 -0.1973 4.7511 2.1248 H 0 0 0 0 0 0 -1.1910 2.8861 2.3873 C 0 0 0 0 0 0 -1.0033 1.6947 1.6221 C 0 0 0 0 0 0 -1.7844 0.5711 1.9823 C 0 0 0 0 0 0 -2.7051 0.6313 3.0489 C 0 0 0 0 0 0 -2.8664 1.8227 3.7834 C 0 0 0 0 0 0 -2.1055 2.9590 3.4526 C 0 0 0 0 0 0 3.5270 3.0798 0.7223 H 0 0 0 0 0 0 5.1971 2.8663 0.1879 H 0 0 0 0 0 0 4.4033 4.4406 0.0124 H 0 0 0 0 0 0 5.3179 3.2240 -5.2536 H 0 0 0 0 0 0 3.3774 2.0403 -6.8041 H 0 0 0 0 0 0 1.2280 0.0838 -5.3735 H 0 0 0 0 0 0 0.5139 1.5871 -5.8852 H 0 0 0 0 0 0 -1.4188 2.6986 -1.6941 H 0 0 0 0 0 0 0.7951 0.0844 0.0212 H 0 0 0 0 0 0 1.4760 1.4470 -0.8137 H 0 0 0 0 0 0 1.1208 3.7466 0.1601 H 0 0 0 0 0 0 -1.6700 -0.3494 1.4296 H 0 0 0 0 0 0 -3.2888 -0.2413 3.3047 H 0 0 0 0 0 0 -3.5725 1.8639 4.5999 H 0 0 0 0 0 0 -2.2253 3.8744 4.0126 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03518222 > 14_R_16_12_19_15 > -16.1664 > 0.000148409 > 1 > 14_R_16_12_19_15 > 14_R_16_12_19_15 > ZINC03518222-1374 $$$$ ZINC03518223 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -4.6890 3.3933 -7.4894 C 0 0 0 0 0 0 -3.6898 2.4955 -7.0433 O 0 0 0 0 0 0 -2.5743 2.3429 -7.7769 C 0 0 0 0 0 0 -2.3465 2.9360 -8.8327 O 0 0 0 0 0 0 -1.6387 1.3860 -7.1909 C 0 0 0 0 0 0 -0.4044 0.9779 -7.6177 C 0 0 0 0 0 0 0.0689 0.0376 -6.6604 C 0 0 0 0 0 0 -0.9075 -0.0616 -5.7103 C 0 0 0 0 0 0 -1.9592 0.7439 -6.0291 O 0 0 0 0 0 0 -1.0534 -0.8580 -4.4518 C 0 0 0 0 0 0 -1.4384 -0.0788 -3.2639 N 0 0 0 0 0 0 -1.0781 1.1808 -2.9758 C 0 0 0 0 0 0 -0.2679 1.8919 -3.5688 O 0 0 0 0 0 0 -1.7983 1.6275 -1.7162 C 0 0 1 0 0 0 -2.5221 2.4065 -1.9590 H 0 0 0 0 0 0 -2.4844 0.3881 -1.4129 N 0 0 0 0 0 0 -2.2848 -0.5512 -2.3370 C 0 0 0 0 0 0 -2.7913 -1.6689 -2.3048 O 0 0 0 0 0 0 -0.8628 2.0664 -0.5727 C 0 0 0 0 0 0 -1.5150 2.2512 0.7643 C 0 0 0 0 0 0 -1.9136 3.4337 1.2848 C 0 0 0 0 0 0 -2.4809 3.2237 2.5257 N 0 0 0 0 0 0 -2.8442 3.9747 3.0959 H 0 0 0 0 0 0 -2.4714 1.8898 2.8745 C 0 0 0 0 0 0 -1.8514 1.2396 1.7641 C 0 0 0 0 0 0 -1.6977 -0.1650 1.8485 C 0 0 0 0 0 0 -2.1445 -0.8844 2.9759 C 0 0 0 0 0 0 -2.7555 -0.2122 4.0526 C 0 0 0 0 0 0 -2.9200 1.1843 4.0047 C 0 0 0 0 0 0 -4.2950 4.4078 -7.5623 H 0 0 0 0 0 0 -5.0692 3.0963 -8.4677 H 0 0 0 0 0 0 -5.5224 3.4004 -6.7872 H 0 0 0 0 0 0 0.0928 1.3258 -8.5115 H 0 0 0 0 0 0 1.0102 -0.4924 -6.6618 H 0 0 0 0 0 0 -0.1091 -1.3550 -4.2290 H 0 0 0 0 0 0 -1.7745 -1.6558 -4.6373 H 0 0 0 0 0 0 -3.0790 0.2606 -0.6081 H 0 0 0 0 0 0 -0.0476 1.3519 -0.4494 H 0 0 0 0 0 0 -0.3873 3.0072 -0.8543 H 0 0 0 0 0 0 -1.8015 4.3870 0.7870 H 0 0 0 0 0 0 -1.2277 -0.6953 1.0335 H 0 0 0 0 0 0 -2.0158 -1.9567 3.0145 H 0 0 0 0 0 0 -3.0952 -0.7674 4.9148 H 0 0 0 0 0 0 -3.3852 1.7047 4.8285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 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 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03518223 > 14_S_16_12_19_15 > -15.5207 > 0.000134425 > 1 > 14_S_16_12_19_15 > 14_S_16_12_19_15 > ZINC03518223-1375 $$$$ ZINC03521367 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -12.7340 6.3223 -0.1272 C 0 0 0 0 0 0 -11.2889 6.1622 -0.5786 C 0 0 0 0 0 0 -11.0330 5.4265 -1.5275 O 0 0 0 0 0 0 -10.3724 6.8420 0.1313 N 0 0 0 0 0 0 -8.9655 6.8926 -0.0592 C 0 0 0 0 0 0 -8.1654 7.1937 1.0623 C 0 0 0 0 0 0 -6.7666 7.2778 0.9370 C 0 0 0 0 0 0 -6.1557 7.0699 -0.3137 C 0 0 0 0 0 0 -6.9430 6.7803 -1.4541 C 0 0 0 0 0 0 -8.3472 6.7029 -1.3181 C 0 0 0 0 0 0 -6.3318 6.5617 -2.7944 C 0 0 0 0 0 0 -6.9677 6.5296 -3.8467 O 0 0 0 0 0 0 -5.0029 6.3772 -2.7301 O 0 0 0 0 0 0 -4.2599 6.1667 -3.9284 C 0 0 0 0 0 0 -2.8183 5.8030 -3.5766 C 0 0 0 0 0 0 -1.9354 6.0190 -4.4031 O 0 0 0 0 0 0 -2.6439 5.2591 -2.3613 N 0 0 0 0 0 0 -1.5210 4.8467 -1.7607 C 0 0 0 0 0 0 -0.3989 4.8490 -2.2646 O 0 0 0 0 0 0 -1.7592 4.3070 -0.3941 C 0 0 0 0 0 0 -2.7883 4.5632 0.4762 C 0 0 0 0 0 0 -2.5564 3.8203 1.6650 C 0 0 0 0 0 0 -1.3857 3.1384 1.5005 C 0 0 0 0 0 0 -0.8785 3.4302 0.2443 N 0 0 0 0 0 0 0.3651 2.8811 -0.2746 C 0 0 0 0 0 0 -13.4002 5.7664 -0.7879 H 0 0 0 0 0 0 -12.8642 5.9400 0.8850 H 0 0 0 0 0 0 -13.0306 7.3708 -0.1520 H 0 0 0 0 0 0 -10.7238 7.3312 0.9381 H 0 0 0 0 0 0 -8.6158 7.3550 2.0310 H 0 0 0 0 0 0 -6.1614 7.5063 1.8026 H 0 0 0 0 0 0 -5.0813 7.1544 -0.3856 H 0 0 0 0 0 0 -8.9443 6.4965 -2.1958 H 0 0 0 0 0 0 -4.2682 7.0692 -4.5424 H 0 0 0 0 0 0 -4.6869 5.3572 -4.5238 H 0 0 0 0 0 0 -3.4791 5.1581 -1.8129 H 0 0 0 0 0 0 -3.6248 5.2206 0.2921 H 0 0 0 0 0 0 -3.1754 3.7929 2.5509 H 0 0 0 0 0 0 -0.8629 2.4706 2.1716 H 0 0 0 0 0 0 0.1910 2.4079 -1.2415 H 0 0 0 0 0 0 1.1005 3.6778 -0.3924 H 0 0 0 0 0 0 0.7674 2.1338 0.4095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03521367 > -34.4423 > 8.06462e-05 > 1 > ZINC03521367-1376 $$$$ ZINC03521633 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.8059 -2.5886 2.1298 C 0 0 0 0 0 0 2.1969 -1.9945 0.7734 C 0 0 0 0 0 0 1.1991 -1.0765 0.3574 O 0 0 0 0 0 0 1.3529 -0.4435 -0.8124 C 0 0 0 0 0 0 2.3002 -0.5813 -1.5844 O 0 0 0 0 0 0 0.2770 0.3422 -0.9392 N 0 0 0 0 0 0 -0.0277 1.1824 -1.9418 C 0 0 0 0 0 0 0.6489 1.3794 -2.9484 O 0 0 0 0 0 0 -1.3410 1.9365 -1.7844 C 0 0 0 0 0 0 -1.4342 2.8783 -0.2322 S 0 0 0 0 0 0 -2.9874 3.6556 -0.4969 C 0 0 0 0 0 0 -3.9202 3.3765 -1.4094 N 0 0 0 0 0 0 -4.9437 4.2664 -1.1755 N 0 0 0 0 0 0 -4.5518 5.0138 -0.1385 C 0 0 0 0 0 0 -3.3257 4.6701 0.3365 O 0 0 0 0 0 0 -5.2356 6.1148 0.5411 C 0 0 0 0 0 0 -4.8300 6.8929 1.5956 C 0 0 0 0 0 0 -5.8269 7.8097 1.8869 N 0 0 0 0 0 0 -5.7625 8.4963 2.6247 H 0 0 0 0 0 0 -6.8986 7.6489 1.0324 C 0 0 0 0 0 0 -6.5516 6.5726 0.1592 C 0 0 0 0 0 0 -7.5106 6.2159 -0.8226 C 0 0 0 0 0 0 -8.7435 6.8921 -0.9279 C 0 0 0 0 0 0 -9.0527 7.9480 -0.0508 C 0 0 0 0 0 0 -8.1250 8.3289 0.9353 C 0 0 0 0 0 0 2.5588 -3.2989 2.4718 H 0 0 0 0 0 0 1.7128 -1.8099 2.8870 H 0 0 0 0 0 0 0.8535 -3.1153 2.0675 H 0 0 0 0 0 0 2.3026 -2.7871 0.0309 H 0 0 0 0 0 0 3.1593 -1.4858 0.8478 H 0 0 0 0 0 0 -0.3754 0.2989 -0.1770 H 0 0 0 0 0 0 -1.4570 2.6242 -2.6236 H 0 0 0 0 0 0 -2.1682 1.2282 -1.8382 H 0 0 0 0 0 0 -3.9044 6.8565 2.1539 H 0 0 0 0 0 0 -7.2954 5.4089 -1.5079 H 0 0 0 0 0 0 -9.4547 6.5976 -1.6876 H 0 0 0 0 0 0 -9.9995 8.4634 -0.1364 H 0 0 0 0 0 0 -8.3582 9.1386 1.6096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 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 16 1 0 0 0 16 21 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 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03521633 > -32.873 > 0.000129886 > 1 > ZINC03521633-1377 $$$$ ZINC03523313 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 0.4124 3.4664 0.6023 C 0 0 0 0 0 0 -0.8022 4.2141 0.8912 N 0 0 0 0 0 0 -1.0666 4.8127 2.1127 C 0 0 0 0 0 0 -2.2824 5.4283 2.0401 C 0 0 0 0 0 0 -2.7940 5.2100 0.7326 C 0 0 0 0 0 0 -1.8833 4.4538 0.0391 C 0 0 0 0 0 0 -1.9341 3.9666 -1.3668 C 0 0 0 0 0 0 -0.9146 3.6341 -1.9694 O 0 0 0 0 0 0 -3.1806 3.8927 -1.8494 N 0 0 0 0 0 0 -3.6106 3.5047 -3.0611 C 0 0 0 0 0 0 -2.9026 3.1157 -3.9867 O 0 0 0 0 0 0 -5.1238 3.5556 -3.2655 C 0 0 0 0 0 0 -5.6939 4.5056 -2.3686 O 0 0 0 0 0 0 -7.0294 4.6056 -2.2645 C 0 0 0 0 0 0 -7.8118 3.8844 -2.8826 O 0 0 0 0 0 0 -7.4523 5.6589 -1.2992 C 0 0 0 0 0 0 -6.5338 6.5918 -0.7584 C 0 0 0 0 0 0 -6.9645 7.5701 0.1598 C 0 0 0 0 0 0 -8.3173 7.6324 0.5509 C 0 0 0 0 0 0 -9.2374 6.7117 0.0089 C 0 0 0 0 0 0 -8.8086 5.7341 -0.9101 C 0 0 0 0 0 0 -8.7797 8.6942 1.5334 C 0 0 0 0 0 0 -9.7345 8.2135 2.4577 O 0 0 0 0 0 0 0.1610 2.4734 0.2285 H 0 0 0 0 0 0 1.0016 3.9939 -0.1487 H 0 0 0 0 0 0 1.0156 3.3550 1.5034 H 0 0 0 0 0 0 -0.3600 4.7503 2.9290 H 0 0 0 0 0 0 -2.7501 5.9831 2.8415 H 0 0 0 0 0 0 -3.7330 5.5805 0.3498 H 0 0 0 0 0 0 -3.8995 4.1836 -1.2115 H 0 0 0 0 0 0 -5.3423 3.8325 -4.2985 H 0 0 0 0 0 0 -5.5302 2.5562 -3.0975 H 0 0 0 0 0 0 -5.4935 6.5790 -1.0469 H 0 0 0 0 0 0 -6.2516 8.2756 0.5616 H 0 0 0 0 0 0 -10.2763 6.7534 0.3044 H 0 0 0 0 0 0 -9.5296 5.0350 -1.3114 H 0 0 0 0 0 0 -7.9250 9.0865 2.0862 H 0 0 0 0 0 0 -9.2097 9.5258 0.9737 H 0 0 0 0 0 0 -9.9756 8.9174 3.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 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 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 12 32 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03523313 > -23.5689 > 5.00775e-05 > 1 > ZINC03523313-1378 $$$$ ZINC03523894 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.2267 -1.4574 5.4656 C 0 0 0 0 0 0 -2.6759 -1.3263 4.0609 C 0 0 0 0 0 0 -3.5170 -0.9194 3.0059 C 0 0 0 0 0 0 -3.0054 -0.7982 1.7002 C 0 0 0 0 0 0 -1.6467 -1.0767 1.4361 C 0 0 0 0 0 0 -0.8114 -1.5021 2.4943 C 0 0 0 0 0 0 -1.3226 -1.6214 3.8006 C 0 0 0 0 0 0 -1.1137 -0.9586 0.0091 C 0 0 1 0 0 0 -1.8558 -0.4647 -0.6154 H 0 0 0 0 0 0 0.1660 -0.1017 -0.0904 C 0 0 0 0 0 0 1.2634 -0.6556 -0.2008 O 0 0 0 0 0 0 0.0313 1.3886 -0.0428 C 0 0 0 0 0 0 -1.2098 2.0403 0.1641 C 0 0 0 0 0 0 -1.2849 3.4463 0.2026 C 0 0 0 0 0 0 -0.1227 4.2243 0.0378 C 0 0 0 0 0 0 1.1165 3.5879 -0.1676 C 0 0 0 0 0 0 1.1913 2.1821 -0.2053 C 0 0 0 0 0 0 -0.2057 5.7361 0.0766 C 0 0 0 0 0 0 -0.8686 -2.6442 -0.6522 S 0 0 0 0 0 0 -2.5413 -3.0279 -1.0110 C 0 0 0 0 0 0 -3.0117 -4.2744 -0.8851 N 0 0 0 0 0 0 -2.5048 -5.0864 -0.5809 H 0 0 0 0 0 0 -4.2902 -4.1416 -1.2407 C 0 0 0 0 0 0 -4.6308 -2.9033 -1.5825 N 0 0 0 0 0 0 -3.4697 -2.1644 -1.4390 N 0 0 0 0 0 0 -5.1432 -5.2228 -1.2380 N 0 0 0 0 0 0 -3.6080 -2.4658 5.6274 H 0 0 0 0 0 0 -2.4526 -1.2588 6.2074 H 0 0 0 0 0 0 -4.0402 -0.7508 5.6323 H 0 0 0 0 0 0 -4.5593 -0.7025 3.1916 H 0 0 0 0 0 0 -3.6672 -0.4977 0.8992 H 0 0 0 0 0 0 0.2265 -1.7422 2.3076 H 0 0 0 0 0 0 -0.6709 -1.9437 4.6002 H 0 0 0 0 0 0 -2.1250 1.4861 0.3032 H 0 0 0 0 0 0 -2.2410 3.9246 0.3613 H 0 0 0 0 0 0 2.0160 4.1728 -0.2969 H 0 0 0 0 0 0 2.1530 1.7128 -0.3625 H 0 0 0 0 0 0 -0.3903 6.1281 -0.9238 H 0 0 0 0 0 0 -1.0143 6.0651 0.7299 H 0 0 0 0 0 0 0.7235 6.1679 0.4494 H 0 0 0 0 0 0 -6.1041 -5.0842 -1.5170 H 0 0 0 0 0 0 -4.8710 -6.1571 -0.9783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03523894 > 8_S_19_10_5_9 > -7.64662 > 7.67798e-05 > 1 > 8_S_19_10_5_9 > 8_S_19_10_5_9 > ZINC03523894-1379 $$$$ ZINC03523895 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.2390 3.2059 -5.4446 C 0 0 0 0 0 0 2.7357 2.8837 -4.0529 C 0 0 0 0 0 0 3.5759 3.0604 -2.9370 C 0 0 0 0 0 0 3.1058 2.7614 -1.6444 C 0 0 0 0 0 0 1.7891 2.2893 -1.4408 C 0 0 0 0 0 0 0.9543 2.1080 -2.5728 C 0 0 0 0 0 0 1.4239 2.4069 -3.8661 C 0 0 0 0 0 0 1.3414 1.9759 -0.0042 C 0 0 2 0 0 0 2.0510 1.2377 0.3712 H 0 0 0 0 0 0 -0.0500 1.3133 0.1562 C 0 0 0 0 0 0 -0.1024 0.0913 0.2917 O 0 0 0 0 0 0 -1.2841 2.1629 0.1801 C 0 0 0 0 0 0 -2.4430 1.6513 0.8079 C 0 0 0 0 0 0 -3.6300 2.4073 0.8563 C 0 0 0 0 0 0 -3.6791 3.6845 0.2646 C 0 0 0 0 0 0 -2.5377 4.1959 -0.3832 C 0 0 0 0 0 0 -1.3512 3.4390 -0.4302 C 0 0 0 0 0 0 -4.9583 4.4945 0.3071 C 0 0 0 0 0 0 1.5580 3.4532 1.0618 S 0 0 0 0 0 0 1.0284 2.7526 2.5802 C 0 0 0 0 0 0 0.0291 3.2875 3.2916 N 0 0 0 0 0 0 -0.5166 4.1007 3.0658 H 0 0 0 0 0 0 -0.0684 2.4512 4.3259 C 0 0 0 0 0 0 0.8065 1.4515 4.2962 N 0 0 0 0 0 0 1.5370 1.6508 3.1369 N 0 0 0 0 0 0 -1.0124 2.6468 5.3089 N 0 0 0 0 0 0 2.7559 2.5733 -6.1898 H 0 0 0 0 0 0 3.0289 4.2474 -5.6887 H 0 0 0 0 0 0 4.3152 3.0460 -5.5161 H 0 0 0 0 0 0 4.5851 3.4246 -3.0661 H 0 0 0 0 0 0 3.7668 2.9001 -0.8004 H 0 0 0 0 0 0 -0.0559 1.7368 -2.4800 H 0 0 0 0 0 0 0.7713 2.2644 -4.7156 H 0 0 0 0 0 0 -2.4230 0.6706 1.2647 H 0 0 0 0 0 0 -4.5028 1.9969 1.3442 H 0 0 0 0 0 0 -2.5682 5.1682 -0.8545 H 0 0 0 0 0 0 -0.4960 3.8567 -0.9420 H 0 0 0 0 0 0 -5.5777 4.2631 -0.5598 H 0 0 0 0 0 0 -5.5314 4.2715 1.2076 H 0 0 0 0 0 0 -4.7444 5.5636 0.3007 H 0 0 0 0 0 0 -1.0626 1.9848 6.0706 H 0 0 0 0 0 0 -1.6838 3.3974 5.3078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03523895 > 8_R_19_10_5_9 > -5.33466 > 0.000115 > 1 > 8_R_19_10_5_9 > 8_R_19_10_5_9 > ZINC03523895-1380 $$$$ ZINC03524412 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.6910 2.2840 -7.9882 C 0 0 0 0 0 0 10.9555 1.0770 -6.6640 S 0 0 0 0 0 0 10.0379 -0.3476 -7.1756 C 0 0 0 0 0 0 10.7315 -1.3027 -7.9467 C 0 0 0 0 0 0 10.0998 -2.4872 -8.3640 C 0 0 0 0 0 0 8.7633 -2.7270 -8.0046 C 0 0 0 0 0 0 8.0622 -1.7794 -7.2353 C 0 0 0 0 0 0 8.6776 -0.5730 -6.8122 C 0 0 0 0 0 0 7.8613 0.3960 -6.0137 C 0 0 0 0 0 0 7.9928 1.6208 -6.0288 O 0 0 0 0 0 0 6.9241 -0.2156 -5.2788 O 0 0 0 0 0 0 6.0745 0.5652 -4.4519 C 0 0 0 0 0 0 4.9721 -0.3066 -3.8395 C 0 0 0 0 0 0 4.8811 -1.4957 -4.1524 O 0 0 0 0 0 0 4.0338 0.3436 -2.8778 C 0 0 0 0 0 0 4.1213 1.7198 -2.5476 C 0 0 0 0 0 0 3.2167 2.2956 -1.6328 C 0 0 0 0 0 0 2.2070 1.5122 -1.0470 C 0 0 0 0 0 0 2.1183 0.1401 -1.3663 C 0 0 0 0 0 0 3.0240 -0.4420 -2.2738 C 0 0 0 0 0 0 1.1316 -0.6433 -0.7346 N 0 0 0 0 0 0 0.1539 -0.1060 0.0009 C 0 0 0 0 0 0 -0.6666 -0.8016 0.5919 O 0 0 0 0 0 0 0.0709 1.4323 0.0430 C 0 0 0 0 0 0 1.3452 2.0739 -0.1330 O 0 0 0 0 0 0 11.2211 3.2098 -7.7658 H 0 0 0 0 0 0 11.0561 1.8928 -8.9378 H 0 0 0 0 0 0 9.6294 2.5097 -8.0906 H 0 0 0 0 0 0 11.7641 -1.1275 -8.2117 H 0 0 0 0 0 0 10.6434 -3.2127 -8.9517 H 0 0 0 0 0 0 8.2736 -3.6383 -8.3181 H 0 0 0 0 0 0 7.0329 -1.9901 -6.9799 H 0 0 0 0 0 0 5.6100 1.3619 -5.0348 H 0 0 0 0 0 0 6.6626 1.0237 -3.6561 H 0 0 0 0 0 0 4.8769 2.3601 -2.9787 H 0 0 0 0 0 0 3.2940 3.3428 -1.3779 H 0 0 0 0 0 0 2.9485 -1.4953 -2.5079 H 0 0 0 0 0 0 1.1633 -1.6460 -0.8203 H 0 0 0 0 0 0 -0.6118 1.7697 -0.7373 H 0 0 0 0 0 0 -0.3524 1.7451 0.9977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03524412 > 26.2384 > 9.96173e-05 > 1 > ZINC03524412-1381 $$$$ ZINC03525107 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.2415 -7.8240 -1.6551 C 0 0 0 0 0 0 -0.2330 -7.3278 -0.2041 C 0 0 0 0 0 0 -1.2126 -6.2740 0.0087 N 0 0 0 0 0 0 -2.4917 -6.3933 0.4427 C 0 0 0 0 0 0 -3.1798 -5.2591 0.5560 N 0 0 0 0 0 0 -2.2634 -4.3106 0.1490 C 0 0 0 0 0 0 -1.0204 -4.9121 -0.1998 C 0 0 0 0 0 0 0.0690 -4.1426 -0.6496 C 0 0 0 0 0 0 -0.0741 -2.7431 -0.7529 C 0 0 0 0 0 0 -1.2966 -2.1195 -0.3949 C 0 0 0 0 0 0 -2.3831 -2.9119 0.0404 C 0 0 0 0 0 0 -1.4766 -0.6331 -0.5099 C 0 0 0 0 0 0 -2.5646 -0.1480 -0.8154 O 0 0 0 0 0 0 -0.4009 0.0952 -0.1804 N 0 0 0 0 0 0 -0.3632 1.4487 -0.2151 N 0 0 0 0 0 0 0.7215 2.0272 0.1599 C 0 0 0 0 0 0 0.8903 3.4965 0.1701 C 0 0 0 0 0 0 2.1425 3.9977 0.5936 C 0 0 0 0 0 0 2.3930 5.3824 0.6345 C 0 0 0 0 0 0 1.3913 6.2898 0.2513 C 0 0 0 0 0 0 0.1380 5.8086 -0.1726 C 0 0 0 0 0 0 -0.1207 4.4234 -0.2162 C 0 0 0 0 0 0 -1.3610 4.0301 -0.6372 O 0 0 0 0 0 0 1.6466 7.6287 0.2954 O 0 0 0 0 0 0 -3.0927 -7.7200 0.7729 C 0 0 0 0 0 0 -1.2138 -8.2343 -1.9294 H 0 0 0 0 0 0 -0.0138 -7.0153 -2.3505 H 0 0 0 0 0 0 0.5024 -8.6073 -1.8029 H 0 0 0 0 0 0 0.7536 -6.9415 0.0547 H 0 0 0 0 0 0 -0.4276 -8.1512 0.4835 H 0 0 0 0 0 0 0.9926 -4.6270 -0.9263 H 0 0 0 0 0 0 0.7522 -2.1568 -1.1312 H 0 0 0 0 0 0 -3.3249 -2.4438 0.2878 H 0 0 0 0 0 0 0.4291 -0.3820 0.1330 H 0 0 0 0 0 0 1.5689 1.4239 0.4900 H 0 0 0 0 0 0 2.9299 3.3221 0.8936 H 0 0 0 0 0 0 3.3554 5.7504 0.9604 H 0 0 0 0 0 0 -0.6415 6.4947 -0.4695 H 0 0 0 0 0 0 -1.4580 3.0818 -0.6322 H 0 0 0 0 0 0 0.9166 8.1644 0.0236 H 0 0 0 0 0 0 -2.9796 -8.4067 -0.0656 H 0 0 0 0 0 0 -2.6072 -8.1438 1.6515 H 0 0 0 0 0 0 -4.1565 -7.6105 0.9859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 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 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 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 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03525107 > 19.4504 > 5.87599e-05 > 1 > ZINC03525107-1382 $$$$ ZINC03525372 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9457 -7.0864 -0.6430 C 0 0 0 0 0 0 2.0549 -8.4846 -0.7720 C 0 0 0 0 0 0 3.3032 -9.1288 -0.6206 C 0 0 0 0 0 0 4.4400 -8.3401 -0.3337 C 0 0 0 0 0 0 4.3322 -6.9417 -0.2023 C 0 0 0 0 0 0 3.0849 -6.3014 -0.3563 C 0 0 0 0 0 0 3.0015 -4.8390 -0.2141 C 0 0 0 0 0 0 1.8921 -4.2025 -0.3399 N 0 0 0 0 0 0 1.9248 -2.8561 -0.1905 N 0 0 0 0 0 0 0.8465 -2.0612 -0.2654 C 0 0 0 0 0 0 -0.3034 -2.4735 -0.4131 O 0 0 0 0 0 0 1.1225 -0.5978 -0.0677 C 0 0 0 0 0 0 0.1797 0.2077 0.6078 C 0 0 0 0 0 0 0.4159 1.5837 0.7951 C 0 0 0 0 0 0 1.5939 2.1708 0.2949 C 0 0 0 0 0 0 2.5324 1.3799 -0.3958 C 0 0 0 0 0 0 2.2963 0.0032 -0.5812 C 0 0 0 0 0 0 1.8190 3.4789 0.4707 N 0 0 0 0 0 0 3.4059 -10.4725 -0.7440 N 0 0 0 0 0 0 4.5537 -11.1601 -1.3401 C 0 0 0 0 0 0 5.0476 -12.3056 -0.4372 C 0 0 0 0 0 0 3.9766 -13.2082 -0.1812 O 0 0 0 0 0 0 2.9008 -12.5630 0.4931 C 0 0 0 0 0 0 2.3451 -11.4090 -0.3657 C 0 0 0 0 0 0 0.9778 -6.6216 -0.7692 H 0 0 0 0 0 0 1.1670 -9.0514 -1.0077 H 0 0 0 0 0 0 5.4056 -8.7996 -0.1883 H 0 0 0 0 0 0 5.2182 -6.3665 0.0233 H 0 0 0 0 0 0 3.9232 -4.2977 0.0059 H 0 0 0 0 0 0 2.8225 -2.4419 0.0009 H 0 0 0 0 0 0 -0.7308 -0.2354 0.9869 H 0 0 0 0 0 0 -0.3166 2.1777 1.3219 H 0 0 0 0 0 0 3.4349 1.8212 -0.7927 H 0 0 0 0 0 0 3.0183 -0.5794 -1.1339 H 0 0 0 0 0 0 1.0850 4.0788 0.8186 H 0 0 0 0 0 0 2.5634 3.9437 -0.0279 H 0 0 0 0 0 0 4.2440 -11.5701 -2.3024 H 0 0 0 0 0 0 5.3733 -10.4768 -1.5595 H 0 0 0 0 0 0 5.4475 -11.9167 0.5007 H 0 0 0 0 0 0 5.8565 -12.8474 -0.9277 H 0 0 0 0 0 0 3.2377 -12.1925 1.4627 H 0 0 0 0 0 0 2.1166 -13.2942 0.6899 H 0 0 0 0 0 0 1.5579 -10.9058 0.1963 H 0 0 0 0 0 0 1.8841 -11.8074 -1.2705 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 19 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 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03525372 > 35.2692 > 5.82508e-05 > 1 > ZINC03525372-1383 $$$$ ZINC03525556 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.1024 0.0402 0.4612 C 0 0 0 0 0 0 0.2542 1.4369 0.5634 C 0 0 0 0 0 0 1.4118 2.0587 0.0573 C 0 0 0 0 0 0 2.4144 1.2815 -0.5541 C 0 0 0 0 0 0 2.2628 -0.1159 -0.6544 C 0 0 0 0 0 0 1.1098 -0.7503 -0.1340 C 0 0 0 0 0 0 0.9238 -2.2371 -0.2412 C 0 0 0 0 0 0 -0.1946 -2.7250 -0.3974 O 0 0 0 0 0 0 2.0425 -2.9600 -0.0814 N 0 0 0 0 0 0 2.0926 -4.3127 -0.1418 N 0 0 0 0 0 0 3.2307 -4.8700 0.0660 C 0 0 0 0 0 0 3.4244 -6.2978 0.0300 C 0 0 0 0 0 0 4.5870 -6.9918 0.2440 C 0 0 0 0 0 0 4.4233 -8.4044 0.1346 C 0 0 0 0 0 0 3.1405 -8.7833 -0.1715 C 0 0 0 0 0 0 2.0972 -7.3830 -0.3090 S 0 0 0 0 0 0 2.6594 -10.0870 -0.3303 N 0 0 0 0 0 0 3.4145 -10.9899 -1.1972 C 0 0 0 0 0 0 2.9839 -12.4559 -0.9990 C 0 0 0 0 0 0 1.5745 -12.5782 -1.1559 O 0 0 0 0 0 0 0.8795 -11.8130 -0.1766 C 0 0 0 0 0 0 1.2142 -10.3174 -0.3337 C 0 0 0 0 0 0 1.5566 3.3863 0.1523 N 0 0 0 0 0 0 -0.7926 -0.4303 0.8440 H 0 0 0 0 0 0 -0.5267 2.0195 1.0299 H 0 0 0 0 0 0 3.3020 1.7487 -0.9551 H 0 0 0 0 0 0 3.0331 -0.6893 -1.1481 H 0 0 0 0 0 0 2.9073 -2.4811 0.1101 H 0 0 0 0 0 0 4.1157 -4.2699 0.2839 H 0 0 0 0 0 0 5.5414 -6.5441 0.4780 H 0 0 0 0 0 0 5.2449 -9.0879 0.2882 H 0 0 0 0 0 0 3.2482 -10.6975 -2.2351 H 0 0 0 0 0 0 4.4849 -10.8998 -1.0115 H 0 0 0 0 0 0 3.2841 -12.8165 -0.0137 H 0 0 0 0 0 0 3.4789 -13.0929 -1.7321 H 0 0 0 0 0 0 1.1382 -12.1625 0.8243 H 0 0 0 0 0 0 -0.1924 -11.9702 -0.2977 H 0 0 0 0 0 0 0.7397 -9.7576 0.4735 H 0 0 0 0 0 0 0.7967 -9.9463 -1.2710 H 0 0 0 0 0 0 0.7778 3.9626 0.4371 H 0 0 0 0 0 0 2.2858 3.8608 -0.3594 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 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 11 12 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 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03525556 > 33.461 > 7.02169e-05 > 1 > ZINC03525556-1384 $$$$ ZINC03526225 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.1420 1.9511 1.6141 C 0 0 0 0 0 0 1.0206 3.4492 1.3714 C 0 0 0 0 0 0 1.8630 4.2043 1.8485 O 0 0 0 0 0 0 -0.0406 3.8406 0.6450 N 0 0 0 0 0 0 -0.4233 5.1522 0.2514 C 0 0 0 0 0 0 0.4712 6.2472 0.1996 C 0 0 0 0 0 0 0.0228 7.5162 -0.2142 C 0 0 0 0 0 0 -1.3270 7.7182 -0.5898 C 0 0 0 0 0 0 -2.2114 6.6175 -0.5561 C 0 0 0 0 0 0 -1.7634 5.3475 -0.1429 C 0 0 0 0 0 0 -1.8374 9.0522 -1.0182 C 0 0 0 0 0 0 -2.9747 9.2470 -1.4456 O 0 0 0 0 0 0 -0.9265 10.0276 -0.8697 O 0 0 0 0 0 0 -1.2607 11.3695 -1.2218 C 0 0 0 0 0 0 -0.1068 12.3062 -0.8596 C 0 0 0 0 0 0 -0.1744 13.4840 -1.2018 O 0 0 0 0 0 0 0.9024 11.7422 -0.1775 N 0 0 0 0 0 0 2.0437 12.2760 0.2718 C 0 0 0 0 0 0 2.4048 13.4402 0.1063 O 0 0 0 0 0 0 2.9108 11.2791 0.9548 C 0 0 0 0 0 0 2.5604 10.1288 1.6147 C 0 0 0 0 0 0 3.7487 9.5214 2.1026 C 0 0 0 0 0 0 4.7946 10.3234 1.7476 C 0 0 0 0 0 0 4.2978 11.4123 1.0488 N 0 0 0 0 0 0 5.1271 12.4827 0.5168 C 0 0 0 0 0 0 2.0460 1.7319 2.1833 H 0 0 0 0 0 0 0.2872 1.5841 2.1820 H 0 0 0 0 0 0 1.1983 1.4116 0.6688 H 0 0 0 0 0 0 -0.6785 3.1059 0.3859 H 0 0 0 0 0 0 1.5122 6.1359 0.4657 H 0 0 0 0 0 0 0.7399 8.3223 -0.2434 H 0 0 0 0 0 0 -3.2459 6.7449 -0.8445 H 0 0 0 0 0 0 -2.4663 4.5274 -0.1240 H 0 0 0 0 0 0 -1.4604 11.4454 -2.2922 H 0 0 0 0 0 0 -2.1570 11.7006 -0.6936 H 0 0 0 0 0 0 0.7904 10.7624 0.0123 H 0 0 0 0 0 0 1.5558 9.7548 1.7479 H 0 0 0 0 0 0 3.8292 8.6004 2.6637 H 0 0 0 0 0 0 5.8541 10.2170 1.9363 H 0 0 0 0 0 0 4.9130 13.4129 1.0445 H 0 0 0 0 0 0 6.1835 12.2454 0.6427 H 0 0 0 0 0 0 4.9262 12.6194 -0.5463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03526225 > -31.2943 > 0.000135695 > 1 > ZINC03526225-1385 $$$$ ZINC03533002 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -11.6557 0.4137 0.5664 C 0 0 0 0 0 0 -11.1135 1.6717 1.0567 N 0 0 0 0 0 0 -11.4176 2.2141 2.2951 C 0 0 0 0 0 0 -10.7459 3.3948 2.4282 C 0 0 0 0 0 0 -9.9995 3.5983 1.2360 C 0 0 0 0 0 0 -10.2217 2.5285 0.4072 C 0 0 0 0 0 0 -9.6913 2.2642 -0.9576 C 0 0 0 0 0 0 -10.2891 1.5310 -1.7445 O 0 0 0 0 0 0 -8.5071 2.8515 -1.1796 N 0 0 0 0 0 0 -7.7278 2.8126 -2.2717 C 0 0 0 0 0 0 -7.9771 2.2154 -3.3155 O 0 0 0 0 0 0 -6.4273 3.6003 -2.1688 C 0 0 0 0 0 0 -5.4663 3.1968 -0.6777 S 0 0 0 0 0 0 -4.0707 4.2286 -0.9793 C 0 0 0 0 0 0 -3.9993 5.2981 -1.7942 N 0 0 0 0 0 0 -2.6793 5.8299 -1.7044 N 0 0 0 0 0 0 -2.0472 5.0629 -0.8546 C 0 0 0 0 0 0 -2.8774 4.1089 -0.4207 N 0 0 0 0 0 0 -2.2605 3.2968 0.4606 C 0 0 0 0 0 0 -2.6750 2.1804 1.1808 C 0 0 0 0 0 0 -1.7020 1.5960 2.0198 C 0 0 0 0 0 0 -0.3935 2.1209 2.1135 C 0 0 0 0 0 0 0.0074 3.2550 1.3732 C 0 0 0 0 0 0 -0.9560 3.8259 0.5483 C 0 0 0 0 0 0 -0.8449 4.9189 -0.2735 N 0 0 0 0 0 0 -0.0043 5.4646 -0.3823 H 0 0 0 0 0 0 -10.8468 -0.2433 0.2451 H 0 0 0 0 0 0 -12.2212 -0.0898 1.3505 H 0 0 0 0 0 0 -12.3206 0.6020 -0.2774 H 0 0 0 0 0 0 -12.0944 1.7119 2.9727 H 0 0 0 0 0 0 -10.7961 4.0481 3.2880 H 0 0 0 0 0 0 -9.3752 4.4510 1.0128 H 0 0 0 0 0 0 -8.1543 3.3751 -0.4006 H 0 0 0 0 0 0 -6.6574 4.6661 -2.1852 H 0 0 0 0 0 0 -5.8156 3.3956 -3.0490 H 0 0 0 0 0 0 -3.6729 1.7739 1.1113 H 0 0 0 0 0 0 -1.9640 0.7251 2.6039 H 0 0 0 0 0 0 0.3206 1.6417 2.7681 H 0 0 0 0 0 0 1.0109 3.6476 1.4515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03533002 > -2.008 > 0.000125081 > 1 > ZINC03533002-1386 $$$$ ZINC03538373 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6562 14.4769 -2.5114 C 0 0 0 0 0 0 -2.7425 13.6438 -1.2485 C 0 0 0 0 0 0 -2.5780 12.2450 -1.2898 C 0 0 0 0 0 0 -2.6689 11.5073 -0.0711 C 0 0 0 0 0 0 -2.9226 12.2345 1.1276 C 0 0 0 0 0 0 -3.0678 13.6359 1.0317 C 0 0 0 0 0 0 -2.9816 14.3251 -0.1183 N 0 0 0 0 0 0 -3.0383 11.5435 2.4891 C 0 0 0 0 0 0 -3.2903 12.4080 3.5768 O 0 0 0 0 0 0 -2.5087 10.0266 -0.0217 C 0 0 0 0 0 0 -2.2739 9.3010 -1.0577 N 0 0 0 0 0 0 -2.1480 7.9617 -0.8850 N 0 0 0 0 0 0 -1.8827 7.0964 -1.8751 C 0 0 0 0 0 0 -1.7332 7.4463 -3.0453 O 0 0 0 0 0 0 -1.7800 5.6158 -1.4812 C 0 0 1 0 0 0 -2.6726 5.1115 -1.8548 H 0 0 0 0 0 0 -0.5215 4.9493 -2.0715 C 0 0 0 0 0 0 -0.5089 3.5650 -1.7353 O 0 0 0 0 0 0 -0.8025 3.2923 -0.4196 C 0 0 0 0 0 0 -0.4965 2.0176 0.0941 C 0 0 0 0 0 0 -0.7706 1.7100 1.4409 C 0 0 0 0 0 0 -1.3551 2.6788 2.2792 C 0 0 0 0 0 0 -1.6741 3.9520 1.7683 C 0 0 0 0 0 0 -1.4126 4.2617 0.4194 C 0 0 0 0 0 0 -1.7494 5.5091 -0.0535 O 0 0 0 0 0 0 -2.3374 11.6607 -2.5073 O 0 0 0 0 0 0 -3.4156 14.1541 -3.2231 H 0 0 0 0 0 0 -2.8061 15.5366 -2.3046 H 0 0 0 0 0 0 -1.6777 14.3514 -2.9742 H 0 0 0 0 0 0 -3.2612 14.2440 1.9027 H 0 0 0 0 0 0 -3.8467 10.8117 2.4532 H 0 0 0 0 0 0 -2.1118 11.0071 2.6997 H 0 0 0 0 0 0 -3.3456 11.9039 4.3762 H 0 0 0 0 0 0 -2.5952 9.5329 0.9454 H 0 0 0 0 0 0 -2.2431 7.5923 0.0512 H 0 0 0 0 0 0 0.3858 5.4261 -1.6972 H 0 0 0 0 0 0 -0.5068 5.0389 -3.1584 H 0 0 0 0 0 0 -0.0421 1.2774 -0.5481 H 0 0 0 0 0 0 -0.5286 0.7314 1.8300 H 0 0 0 0 0 0 -1.5627 2.4435 3.3132 H 0 0 0 0 0 0 -2.1295 4.6897 2.4118 H 0 0 0 0 0 0 -2.2340 10.7147 -2.4594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC03538373 > 15_R_25_13_17_16 > 12.268 > 0.000161378 > 1 > 15_R_25_13_17_16 > 15_R_25_13_17_16 > ZINC03538373-1387 $$$$ ZINC03538375 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.0101 2.6110 1.1958 C 0 0 0 0 0 0 0.7435 1.5778 0.3647 C 0 0 0 0 0 0 2.0987 1.2794 0.6092 C 0 0 0 0 0 0 2.7424 0.2977 -0.2028 C 0 0 0 0 0 0 1.9707 -0.3292 -1.2234 C 0 0 0 0 0 0 0.6209 0.0609 -1.3643 C 0 0 0 0 0 0 0.0200 0.9854 -0.5967 N 0 0 0 0 0 0 2.5615 -1.3942 -2.1514 C 0 0 0 0 0 0 1.6639 -1.9144 -3.1094 O 0 0 0 0 0 0 4.1715 -0.0805 -0.0142 C 0 0 0 0 0 0 4.9341 0.4422 0.8803 N 0 0 0 0 0 0 6.2190 0.0145 0.9541 N 0 0 0 0 0 0 7.1223 0.4905 1.8242 C 0 0 0 0 0 0 6.8591 1.3663 2.6476 O 0 0 0 0 0 0 8.5283 -0.1229 1.7556 C 0 0 2 0 0 0 8.6531 -0.7627 2.6306 H 0 0 0 0 0 0 9.6274 0.9579 1.7416 C 0 0 0 0 0 0 10.9102 0.3381 1.7470 O 0 0 0 0 0 0 11.0465 -0.7043 0.8603 C 0 0 0 0 0 0 12.3400 -1.1621 0.5443 C 0 0 0 0 0 0 12.5159 -2.2179 -0.3710 C 0 0 0 0 0 0 11.3951 -2.8218 -0.9728 C 0 0 0 0 0 0 10.0980 -2.3761 -0.6522 C 0 0 0 0 0 0 9.9154 -1.3280 0.2709 C 0 0 0 0 0 0 8.6353 -0.9253 0.5744 O 0 0 0 0 0 0 2.7335 1.9524 1.6220 O 0 0 0 0 0 0 0.0189 2.3190 2.2456 H 0 0 0 0 0 0 0.5020 3.5791 1.1054 H 0 0 0 0 0 0 -1.0267 2.7203 0.8774 H 0 0 0 0 0 0 -0.0169 -0.3760 -2.1180 H 0 0 0 0 0 0 3.4114 -0.9710 -2.6890 H 0 0 0 0 0 0 2.9278 -2.2295 -1.5527 H 0 0 0 0 0 0 2.1064 -2.5615 -3.6401 H 0 0 0 0 0 0 4.5921 -0.8413 -0.6706 H 0 0 0 0 0 0 6.5216 -0.6959 0.3017 H 0 0 0 0 0 0 9.5338 1.5999 0.8642 H 0 0 0 0 0 0 9.5529 1.6007 2.6196 H 0 0 0 0 0 0 13.1993 -0.6937 1.0016 H 0 0 0 0 0 0 13.5116 -2.5610 -0.6127 H 0 0 0 0 0 0 11.5305 -3.6300 -1.6772 H 0 0 0 0 0 0 9.2406 -2.8467 -1.1094 H 0 0 0 0 0 0 3.6468 1.7026 1.7285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC03538375 > 15_S_25_13_17_16 > 12.268 > 0.000100314 > 1 > 15_S_25_13_17_16 > 15_S_25_13_17_16 > ZINC03538375-1388 $$$$ ZINC03539616 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 -0.0307 -0.4401 -0.7675 C 0 0 0 0 0 0 0.0788 0.9103 -0.0680 C 0 0 0 0 0 0 1.1553 1.2291 0.4335 O 0 0 0 0 0 0 -1.1358 1.7759 -0.0319 C 0 0 0 0 0 0 -2.3680 1.3669 -0.5940 C 0 0 0 0 0 0 -3.4943 2.2116 -0.5400 C 0 0 0 0 0 0 -3.4136 3.4825 0.0667 C 0 0 0 0 0 0 -2.1857 3.8892 0.6399 C 0 0 0 0 0 0 -1.0606 3.0436 0.5866 C 0 0 0 0 0 0 -4.5981 4.2684 0.0964 N 0 0 0 0 0 0 -4.7382 5.5874 0.3032 C 0 0 0 0 0 0 -3.8136 6.3796 0.4900 O 0 0 0 0 0 0 -6.1722 6.1209 0.2780 C 0 0 0 0 0 0 -6.2108 7.5590 0.4833 N 0 0 0 0 0 0 -7.2719 8.3811 0.5304 C 0 0 0 0 0 0 -8.5858 7.8952 0.3703 C 0 0 0 0 0 0 -9.6751 8.7829 0.4271 C 0 0 0 0 0 0 -9.4644 10.1585 0.6402 C 0 0 0 0 0 0 -8.1488 10.6611 0.7961 C 0 0 0 0 0 0 -7.0624 9.7569 0.7432 C 0 0 0 0 0 0 -7.8867 12.0961 1.0144 N 0 3 0 0 0 0 -6.8260 12.4058 1.5495 O 0 0 0 0 0 0 -8.7140 12.9167 0.6346 O 0 5 0 0 0 0 -10.5471 10.9690 0.7064 F 0 0 0 0 0 0 0.9288 -0.9560 -0.7355 H 0 0 0 0 0 0 -0.7731 -1.0650 -0.2724 H 0 0 0 0 0 0 -0.3131 -0.3053 -1.8110 H 0 0 0 0 0 0 -2.4713 0.4046 -1.0728 H 0 0 0 0 0 0 -4.4217 1.8726 -0.9783 H 0 0 0 0 0 0 -2.0809 4.8436 1.1341 H 0 0 0 0 0 0 -0.1316 3.3771 1.0288 H 0 0 0 0 0 0 -5.4523 3.7773 -0.1085 H 0 0 0 0 0 0 -6.6273 5.8788 -0.6834 H 0 0 0 0 0 0 -6.7498 5.6259 1.0600 H 0 0 0 0 0 0 -5.2691 7.9273 0.6078 H 0 0 0 0 0 0 -8.7740 6.8447 0.2065 H 0 0 0 0 0 0 -10.6822 8.4111 0.3107 H 0 0 0 0 0 0 -6.0572 10.1346 0.8634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03539616 > -0.625984 > 0.00010248 > 1 > ZINC03539616-1389 $$$$ ZINC03542986 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2950 4.2623 2.1920 C 0 0 0 0 0 0 -1.3448 3.2425 2.4994 C 0 0 0 0 0 0 -2.0614 3.0494 3.6427 C 0 0 0 0 0 0 -2.9384 1.9448 3.4495 C 0 0 0 0 0 0 -2.7181 1.4682 2.1758 C 0 0 0 0 0 0 -1.7545 2.2857 1.5798 N 0 0 0 0 0 0 -1.2418 2.1732 0.2142 C 0 0 0 0 0 0 0.1303 1.5135 0.1475 C 0 0 0 0 0 0 0.4455 0.3974 0.9705 C 0 0 0 0 0 0 1.7175 -0.2158 0.9067 C 0 0 0 0 0 0 2.6533 0.3119 0.0043 C 0 0 0 0 0 0 2.3537 1.3923 -0.7984 C 0 0 0 0 0 0 1.0987 2.0192 -0.7544 C 0 0 0 0 0 0 3.4270 1.6972 -1.5705 O 0 0 0 0 0 0 4.4231 0.7681 -1.2261 C 0 0 0 0 0 0 3.9245 -0.0963 -0.2377 O 0 0 0 0 0 0 -3.3273 0.3080 1.4362 C 0 0 0 0 0 0 -3.9277 1.3804 4.4089 C 0 0 0 0 0 0 -4.7158 0.4790 4.1176 O 0 0 0 0 0 0 -3.9216 2.0047 5.8052 C 0 0 0 0 0 0 -5.1010 1.2257 6.9576 S 0 0 0 0 0 0 -4.7793 2.2282 8.3602 C 0 0 0 0 0 0 -5.4312 2.0370 9.5128 N 0 0 0 0 0 0 -6.1345 1.3462 9.7040 H 0 0 0 0 0 0 -4.9109 2.9775 10.3026 C 0 0 0 0 0 0 -3.9874 3.7290 9.7126 N 0 0 0 0 0 0 -3.8983 3.2332 8.4230 N 0 0 0 0 0 0 -5.3274 3.1175 11.6078 N 0 0 0 0 0 0 -0.6148 4.9261 1.3890 H 0 0 0 0 0 0 -0.0849 4.8780 3.0667 H 0 0 0 0 0 0 0.6391 3.7855 1.8939 H 0 0 0 0 0 0 -1.9654 3.6528 4.5344 H 0 0 0 0 0 0 -1.1926 3.1745 -0.2141 H 0 0 0 0 0 0 -1.9436 1.6256 -0.4125 H 0 0 0 0 0 0 -0.2876 0.0124 1.6650 H 0 0 0 0 0 0 1.9650 -1.0604 1.5323 H 0 0 0 0 0 0 0.8899 2.8635 -1.3943 H 0 0 0 0 0 0 4.7061 0.1912 -2.1073 H 0 0 0 0 0 0 5.2981 1.2947 -0.8432 H 0 0 0 0 0 0 -3.6218 -0.4918 2.1141 H 0 0 0 0 0 0 -4.2140 0.6224 0.8859 H 0 0 0 0 0 0 -2.6292 -0.1460 0.7344 H 0 0 0 0 0 0 -2.9157 1.9293 6.2178 H 0 0 0 0 0 0 -4.1592 3.0643 5.7129 H 0 0 0 0 0 0 -6.0285 2.5404 12.0434 H 0 0 0 0 0 0 -4.9095 3.8413 12.1754 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 18 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 7 33 1 0 0 0 7 34 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03542986 > -5.28416 > 0.000111846 > 1 > ZINC03542986-1390 $$$$ ZINC03543351 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.3565 -1.5442 -1.3985 C 0 0 0 0 0 0 7.0901 -0.0565 -1.3959 C 0 0 0 0 0 0 8.0660 0.9982 -1.2962 C 0 0 0 0 0 0 7.3892 2.1922 -1.3175 C 0 0 0 0 0 0 6.0523 1.8951 -1.4394 N 0 0 0 0 0 0 5.2871 2.5575 -1.4867 H 0 0 0 0 0 0 5.8548 0.5357 -1.4911 C 0 0 0 0 0 0 4.4925 0.0077 -1.6254 C 0 0 0 0 0 0 4.2323 -1.1932 -1.7009 O 0 0 0 0 0 0 3.5707 0.9787 -1.6564 O 0 0 0 0 0 0 2.1984 0.6434 -1.7875 C 0 0 0 0 0 0 1.3554 1.9214 -1.7999 C 0 0 0 0 0 0 1.9018 3.0248 -1.7887 O 0 0 0 0 0 0 0.0236 1.7347 -1.8404 N 0 0 0 0 0 0 -1.0207 2.6994 -1.8570 C 0 0 0 0 0 0 -0.8613 4.0387 -1.4223 C 0 0 0 0 0 0 -1.9516 4.9302 -1.4521 C 0 0 0 0 0 0 -3.2090 4.4945 -1.9062 C 0 0 0 0 0 0 -3.3787 3.1637 -2.3280 C 0 0 0 0 0 0 -2.2909 2.2693 -2.2996 C 0 0 0 0 0 0 -4.2553 5.3518 -1.9331 F 0 0 0 0 0 0 7.8606 3.6073 -1.2375 C 0 0 0 0 0 0 9.5695 0.8546 -1.1879 C 0 0 1 0 0 0 10.0224 1.8116 -1.4502 H 0 0 0 0 0 0 10.0100 0.4732 0.2280 C 0 0 0 0 0 0 10.0679 -0.0983 -2.0952 O 0 0 0 0 0 0 7.2713 -1.9396 -2.4104 H 0 0 0 0 0 0 8.3516 -1.7779 -1.0231 H 0 0 0 0 0 0 6.6369 -2.0637 -0.7659 H 0 0 0 0 0 0 1.8826 0.0111 -0.9555 H 0 0 0 0 0 0 2.0292 0.0940 -2.7155 H 0 0 0 0 0 0 -0.2715 0.7743 -1.9155 H 0 0 0 0 0 0 0.0846 4.4069 -1.0544 H 0 0 0 0 0 0 -1.8256 5.9510 -1.1233 H 0 0 0 0 0 0 -4.3474 2.8338 -2.6729 H 0 0 0 0 0 0 -2.4454 1.2523 -2.6292 H 0 0 0 0 0 0 8.3923 3.8888 -2.1467 H 0 0 0 0 0 0 7.0292 4.3004 -1.1065 H 0 0 0 0 0 0 8.5396 3.7410 -0.3949 H 0 0 0 0 0 0 9.5914 -0.4856 0.5325 H 0 0 0 0 0 0 11.0954 0.3998 0.2946 H 0 0 0 0 0 0 9.6814 1.2209 0.9499 H 0 0 0 0 0 0 9.6080 0.0371 -2.9103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 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 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03543351 > 23_R_26_3_25_24 > -12.7409 > 0.000125287 > 1 > 23_R_26_3_25_24 > 23_R_26_3_25_24 > ZINC03543351-1391 $$$$ ZINC03545052 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8244 4.0983 -5.3459 C 0 0 0 0 0 0 6.9383 3.6813 -4.3772 C 0 0 0 0 0 0 7.2841 4.7823 -3.3826 C 0 0 0 0 0 0 8.3465 5.6589 -3.6907 C 0 0 0 0 0 0 8.7070 6.6879 -2.8014 C 0 0 0 0 0 0 8.0012 6.8493 -1.5961 C 0 0 0 0 0 0 6.9376 5.9831 -1.2828 C 0 0 0 0 0 0 6.5727 4.9405 -2.1644 C 0 0 0 0 0 0 5.5324 4.1274 -1.8883 N 0 0 0 0 0 0 5.0663 3.4801 -0.7699 C 0 0 0 0 0 0 4.0973 2.6255 -1.0305 N 0 0 0 0 0 0 3.6631 2.0145 0.0681 C 0 0 0 0 0 0 4.0984 2.1744 1.3136 N 0 0 0 0 0 0 5.0725 3.0533 1.3751 C 0 0 0 0 0 0 5.6157 3.7537 0.4044 N 0 0 0 0 0 0 5.5826 3.2656 2.6151 N 0 0 0 0 0 0 2.5092 1.0602 -0.1155 C 0 0 0 0 0 0 1.2745 1.7486 -0.0891 O 0 0 0 0 0 0 0.1595 1.0629 -0.3153 C 0 0 0 0 0 0 0.1175 -0.1466 -0.5468 O 0 0 0 0 0 0 -1.0380 1.8989 -0.2613 C 0 0 0 0 0 0 -2.3554 1.5706 -0.4373 C 0 0 0 0 0 0 -3.1025 2.7712 -0.2760 C 0 0 0 0 0 0 -2.1870 3.7498 -0.0125 C 0 0 0 0 0 0 -0.9264 3.2361 0.0003 O 0 0 0 0 0 0 6.1168 4.9762 -5.9228 H 0 0 0 0 0 0 5.6001 3.2970 -6.0502 H 0 0 0 0 0 0 4.9043 4.3425 -4.8146 H 0 0 0 0 0 0 7.8330 3.4206 -4.9436 H 0 0 0 0 0 0 6.6590 2.7717 -3.8442 H 0 0 0 0 0 0 8.8921 5.5448 -4.6159 H 0 0 0 0 0 0 9.5226 7.3536 -3.0446 H 0 0 0 0 0 0 8.2708 7.6391 -0.9108 H 0 0 0 0 0 0 6.4005 6.1297 -0.3572 H 0 0 0 0 0 0 5.0952 3.7530 -2.7118 H 0 0 0 0 0 0 5.0330 2.9433 3.3932 H 0 0 0 0 0 0 6.1588 4.0824 2.7302 H 0 0 0 0 0 0 2.5306 0.3062 0.6730 H 0 0 0 0 0 0 2.6280 0.5384 -1.0665 H 0 0 0 0 0 0 -2.7274 0.5798 -0.6561 H 0 0 0 0 0 0 -4.1729 2.9025 -0.3442 H 0 0 0 0 0 0 -2.2550 4.8110 0.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC03545052 > -220.798 > 7.90405e-05 > 1 > ZINC03545052-1392 $$$$ ZINC03545071 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3394 10.0812 -5.2502 C 0 0 0 0 0 0 -1.6426 11.0216 -4.2586 C 0 0 0 0 0 0 -2.6164 11.6396 -3.2632 C 0 0 0 0 0 0 -3.1652 12.9068 -3.5554 C 0 0 0 0 0 0 -4.0640 13.5210 -2.6640 C 0 0 0 0 0 0 -4.4237 12.8667 -1.4725 C 0 0 0 0 0 0 -3.8854 11.6011 -1.1752 C 0 0 0 0 0 0 -2.9751 10.9789 -2.0592 C 0 0 0 0 0 0 -2.4817 9.7510 -1.7986 N 0 0 0 0 0 0 -1.9896 9.1101 -0.6875 C 0 0 0 0 0 0 -1.4307 7.9482 -0.9637 N 0 0 0 0 0 0 -0.9615 7.3470 0.1260 C 0 0 0 0 0 0 -1.0035 7.7916 1.3782 N 0 0 0 0 0 0 -1.5844 8.9677 1.4559 C 0 0 0 0 0 0 -2.1092 9.6960 0.4952 N 0 0 0 0 0 0 -1.6559 9.4962 2.7046 N 0 0 0 0 0 0 -0.3578 5.9768 -0.0758 C 0 0 0 0 0 0 -1.6657 4.7200 0.0460 S 0 0 0 0 0 0 -0.6794 3.2939 -0.2371 C 0 0 0 0 0 0 0.6373 3.3047 -0.4789 N 0 0 0 0 0 0 1.0018 1.9843 -0.6409 N 0 0 0 0 0 0 -0.1309 1.3028 -0.4811 C 0 0 0 0 0 0 -1.2118 2.0567 -0.2281 N 0 0 0 0 0 0 -2.5829 1.6419 -0.0056 C 0 0 0 0 0 0 -1.6231 9.6573 -5.9543 H 0 0 0 0 0 0 -2.8316 9.2547 -4.7372 H 0 0 0 0 0 0 -3.0976 10.6128 -5.8260 H 0 0 0 0 0 0 -1.1406 11.8198 -4.8066 H 0 0 0 0 0 0 -0.8500 10.4944 -3.7263 H 0 0 0 0 0 0 -2.8969 13.4155 -4.4697 H 0 0 0 0 0 0 -4.4779 14.4920 -2.8947 H 0 0 0 0 0 0 -5.1151 13.3314 -0.7854 H 0 0 0 0 0 0 -4.1811 11.1093 -0.2602 H 0 0 0 0 0 0 -2.2317 9.2408 -2.6273 H 0 0 0 0 0 0 -1.4932 8.8670 3.4720 H 0 0 0 0 0 0 -2.2871 10.2692 2.8305 H 0 0 0 0 0 0 0.4094 5.7926 0.6774 H 0 0 0 0 0 0 0.1224 5.9245 -1.0537 H 0 0 0 0 0 0 -0.1695 0.2253 -0.5514 H 0 0 0 0 0 0 -2.9083 1.9672 0.9830 H 0 0 0 0 0 0 -3.2290 2.0930 -0.7594 H 0 0 0 0 0 0 -2.6650 0.5566 -0.0689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 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 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03545071 > -225.421 > 7.38922e-05 > 1 > ZINC03545071-1393 $$$$ ZINC03545563 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.2771 4.2760 0.3124 C 0 0 0 0 0 0 1.0898 3.4972 0.3163 O 0 0 0 0 0 0 1.2080 2.1316 0.1792 C 0 0 0 0 0 0 0.0129 1.3856 0.1786 C 0 0 0 0 0 0 0.0353 -0.0157 0.0434 C 0 0 0 0 0 0 1.2638 -0.6927 -0.0934 C 0 0 0 0 0 0 2.4657 0.0438 -0.0941 C 0 0 0 0 0 0 2.4404 1.4457 0.0411 C 0 0 0 0 0 0 1.2917 -2.2013 -0.2446 C 0 0 0 0 0 0 1.2400 -2.6322 -1.7145 C 0 0 0 0 0 0 1.2693 -4.0479 -1.7890 O 0 0 0 0 0 0 1.2500 -4.6435 -2.9941 C 0 0 0 0 0 0 1.2108 -4.0263 -4.0581 O 0 0 0 0 0 0 1.2824 -6.1322 -2.9081 C 0 0 0 0 0 0 1.3243 -6.8127 -1.6675 C 0 0 0 0 0 0 1.3551 -8.2207 -1.6257 C 0 0 0 0 0 0 1.3433 -8.9746 -2.8160 C 0 0 0 0 0 0 1.2972 -8.3010 -4.0606 C 0 0 0 0 0 0 1.2702 -6.8915 -4.1007 C 0 0 0 0 0 0 1.2797 -9.1884 -5.6281 S 0 0 0 0 0 0 0.1630 -10.1414 -5.6157 O 0 0 0 0 0 0 1.4404 -8.2389 -6.7376 O 0 0 0 0 0 0 2.7011 -10.1224 -5.5908 N 0 0 0 0 0 0 1.3945 -10.6994 -2.6916 Cl 0 0 0 0 0 0 2.8203 4.1701 -0.6276 H 0 0 0 0 0 0 2.0170 5.3284 0.4255 H 0 0 0 0 0 0 2.9324 4.0076 1.1421 H 0 0 0 0 0 0 -0.9320 1.8986 0.2828 H 0 0 0 0 0 0 -0.8961 -0.5633 0.0446 H 0 0 0 0 0 0 3.4151 -0.4612 -0.1996 H 0 0 0 0 0 0 3.3819 1.9728 0.0355 H 0 0 0 0 0 0 2.1944 -2.5917 0.2268 H 0 0 0 0 0 0 0.4504 -2.6320 0.2996 H 0 0 0 0 0 0 0.3308 -2.2560 -2.1862 H 0 0 0 0 0 0 2.0886 -2.2149 -2.2590 H 0 0 0 0 0 0 1.3340 -6.2653 -0.7353 H 0 0 0 0 0 0 1.3889 -8.7290 -0.6728 H 0 0 0 0 0 0 1.2376 -6.3948 -5.0609 H 0 0 0 0 0 0 2.5581 -10.8950 -4.9422 H 0 0 0 0 0 0 2.8712 -10.4740 -6.5303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03545563 > -4.4938 > 0.000106917 > 1 > ZINC03545563-1394 $$$$ ZINC03549491 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.0291 7.0451 -1.2747 C 0 0 0 0 0 0 -2.0229 5.5308 -1.1162 C 0 0 0 0 0 0 -3.0565 4.9021 -1.3264 O 0 0 0 0 0 0 -0.8465 4.9854 -0.7630 N 0 0 0 0 0 0 -0.5161 3.6211 -0.5322 C 0 0 0 0 0 0 -1.4735 2.6131 -0.2685 C 0 0 0 0 0 0 -1.0600 1.2885 -0.0352 C 0 0 0 0 0 0 0.3078 0.9592 -0.0503 C 0 0 0 0 0 0 1.2779 1.9540 -0.2893 C 0 0 0 0 0 0 0.8542 3.2823 -0.5369 C 0 0 0 0 0 0 2.6399 1.5450 -0.3001 N 0 0 0 0 0 0 3.7675 2.2790 -0.1918 C 0 0 0 0 0 0 3.7607 3.4934 0.0020 O 0 0 0 0 0 0 5.0325 1.4638 -0.2582 C 0 0 0 0 0 0 6.3743 2.1029 -0.4771 C 0 0 0 0 0 0 6.5859 3.4749 -0.7827 C 0 0 0 0 0 0 7.8826 3.9891 -0.9734 C 0 0 0 0 0 0 8.9993 3.1434 -0.8771 C 0 0 0 0 0 0 8.8141 1.7777 -0.6038 C 0 0 0 0 0 0 7.5151 1.2534 -0.4137 C 0 0 0 0 0 0 7.3387 -0.2206 -0.1660 C 0 0 0 0 0 0 8.3067 -0.9747 -0.0743 O 0 0 0 0 0 0 6.0529 -0.6437 -0.0723 N 0 0 0 0 0 0 4.9412 0.1764 -0.1009 N 0 0 0 0 0 0 5.7702 -2.0639 0.1286 C 0 0 0 0 0 0 -1.3468 7.3499 -2.0680 H 0 0 0 0 0 0 -3.0289 7.3948 -1.5340 H 0 0 0 0 0 0 -1.7311 7.5296 -0.3449 H 0 0 0 0 0 0 -0.0763 5.6306 -0.6899 H 0 0 0 0 0 0 -2.5304 2.8324 -0.2352 H 0 0 0 0 0 0 -1.7984 0.5246 0.1595 H 0 0 0 0 0 0 0.6024 -0.0637 0.1336 H 0 0 0 0 0 0 1.5767 4.0557 -0.7460 H 0 0 0 0 0 0 2.8059 0.5501 -0.3513 H 0 0 0 0 0 0 5.7721 4.1735 -0.8879 H 0 0 0 0 0 0 8.0181 5.0377 -1.1970 H 0 0 0 0 0 0 9.9951 3.5377 -1.0236 H 0 0 0 0 0 0 9.6753 1.1257 -0.5477 H 0 0 0 0 0 0 4.7001 -2.2729 0.1587 H 0 0 0 0 0 0 6.2019 -2.6583 -0.6783 H 0 0 0 0 0 0 6.2041 -2.4094 1.0684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03549491 > 48.6409 > 8.63523e-05 > 1 > ZINC03549491-1395 $$$$ ZINC03551212 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.3482 4.2272 1.8266 C 0 0 0 0 0 0 -4.4848 4.7738 0.6848 C 0 0 0 0 0 0 -3.3083 3.8672 0.3795 C 0 0 0 0 0 0 -3.4371 2.8362 -0.5724 C 0 0 0 0 0 0 -2.3455 1.9917 -0.8528 C 0 0 0 0 0 0 -1.1119 2.1646 -0.1855 C 0 0 0 0 0 0 -0.9909 3.1999 0.7706 C 0 0 0 0 0 0 -2.0824 4.0452 1.0514 C 0 0 0 0 0 0 0.0178 1.2796 -0.4810 C 0 0 0 0 0 0 1.2055 1.3251 0.1436 N 0 0 0 0 0 0 1.4963 1.9418 0.8806 H 0 0 0 0 0 0 1.9187 0.3563 -0.4342 C 0 0 0 0 0 0 1.2391 -0.2863 -1.3818 N 0 0 0 0 0 0 -0.0038 0.3167 -1.4125 N 0 0 0 0 0 0 3.5722 0.0265 0.0603 S 0 0 0 0 0 0 3.9376 -1.3540 -1.0807 C 0 0 0 0 0 0 5.3440 -1.9411 -0.9531 C 0 0 0 0 0 0 5.6670 -2.8735 -1.6862 O 0 0 0 0 0 0 6.1461 -1.3872 -0.0309 N 0 0 0 0 0 0 7.4744 -1.7088 0.3122 C 0 0 0 0 0 0 8.2813 -2.7275 -0.2663 C 0 0 0 0 0 0 9.4581 -2.6150 0.4174 C 0 0 0 0 0 0 9.3759 -1.6138 1.3340 O 0 0 0 0 0 0 8.1017 -1.0392 1.2593 N 0 0 0 0 0 0 10.7506 -3.3505 0.3474 C 0 0 0 0 0 0 -6.1891 4.8899 2.0317 H 0 0 0 0 0 0 -5.7509 3.2446 1.5785 H 0 0 0 0 0 0 -4.7692 4.1282 2.7451 H 0 0 0 0 0 0 -4.1173 5.7689 0.9389 H 0 0 0 0 0 0 -5.0902 4.8937 -0.2148 H 0 0 0 0 0 0 -4.3735 2.6865 -1.0906 H 0 0 0 0 0 0 -2.4597 1.2051 -1.5855 H 0 0 0 0 0 0 -0.0638 3.3601 1.2983 H 0 0 0 0 0 0 -1.9771 4.8308 1.7860 H 0 0 0 0 0 0 3.2177 -2.1564 -0.9144 H 0 0 0 0 0 0 3.8026 -1.0147 -2.1085 H 0 0 0 0 0 0 5.7393 -0.6287 0.4950 H 0 0 0 0 0 0 8.0359 -3.4252 -1.0532 H 0 0 0 0 0 0 10.9775 -3.8201 1.3043 H 0 0 0 0 0 0 10.7160 -4.1294 -0.4140 H 0 0 0 0 0 0 11.5664 -2.6707 0.1017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 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 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03551212 > -46.0839 > 8.29156e-05 > 1 > ZINC03551212-1396 $$$$ ZINC03562567 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6847 5.9254 0.4594 C 0 0 0 0 0 0 1.7836 4.4747 0.3911 N 0 0 0 0 0 0 0.7252 3.6586 0.3447 C 0 0 0 0 0 0 -0.4342 4.0658 0.3245 O 0 0 0 0 0 0 1.0407 2.1945 0.2353 C 0 0 0 0 0 0 0.1750 1.3427 -0.4826 C 0 0 0 0 0 0 0.4492 -0.0350 -0.5861 C 0 0 0 0 0 0 1.5933 -0.5860 0.0275 C 0 0 0 0 0 0 2.4468 0.2609 0.7734 C 0 0 0 0 0 0 2.1713 1.6385 0.8769 C 0 0 0 0 0 0 1.7938 -1.9863 -0.1065 N 0 0 0 0 0 0 2.9167 -2.7201 0.0445 C 0 0 0 0 0 0 3.9947 -2.2325 0.3781 O 0 0 0 0 0 0 2.7189 -4.1937 -0.2041 C 0 0 0 0 0 0 3.8794 -5.1351 -0.3685 C 0 0 0 0 0 0 5.2447 -4.7468 -0.4497 C 0 0 0 0 0 0 6.2684 -5.7009 -0.6043 C 0 0 0 0 0 0 5.9543 -7.0662 -0.6949 C 0 0 0 0 0 0 4.6106 -7.4733 -0.6448 C 0 0 0 0 0 0 3.5768 -6.5212 -0.4924 C 0 0 0 0 0 0 2.1433 -6.9793 -0.4845 C 0 0 0 0 0 0 1.8520 -8.1726 -0.5594 O 0 0 0 0 0 0 1.2182 -5.9901 -0.4076 N 0 0 0 0 0 0 1.5011 -4.6466 -0.2568 N 0 0 0 0 0 0 -0.2047 -6.3249 -0.4284 C 0 0 0 0 0 0 1.1347 6.2327 1.3504 H 0 0 0 0 0 0 2.6771 6.3743 0.4966 H 0 0 0 0 0 0 1.1627 6.3172 -0.4150 H 0 0 0 0 0 0 2.6974 4.0524 0.3452 H 0 0 0 0 0 0 -0.7058 1.7520 -0.9577 H 0 0 0 0 0 0 -0.2290 -0.6615 -1.1466 H 0 0 0 0 0 0 3.3124 -0.1283 1.2882 H 0 0 0 0 0 0 2.8309 2.2569 1.4675 H 0 0 0 0 0 0 0.9927 -2.5233 -0.4052 H 0 0 0 0 0 0 5.5557 -3.7162 -0.4048 H 0 0 0 0 0 0 7.2991 -5.3799 -0.6559 H 0 0 0 0 0 0 6.7400 -7.7990 -0.8139 H 0 0 0 0 0 0 4.3709 -8.5245 -0.7321 H 0 0 0 0 0 0 -0.8392 -5.4387 -0.3842 H 0 0 0 0 0 0 -0.4570 -6.8688 -1.3402 H 0 0 0 0 0 0 -0.4593 -6.9597 0.4218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03562567 > 46.1884 > 9.69862e-05 > 1 > ZINC03562567-1397 $$$$ ZINC03567268 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 6.4830 6.0762 -1.0247 C 0 0 0 0 0 0 5.6205 5.7778 0.2262 C 0 0 0 0 0 0 6.3986 4.7106 1.0244 C 0 0 0 0 0 0 4.2945 5.1994 -0.3222 C 0 0 0 0 0 0 5.3795 7.0341 1.1140 C 0 0 0 0 0 0 5.9969 8.2663 0.7666 C 0 0 0 0 0 0 5.8377 9.4249 1.5464 C 0 0 0 0 0 0 5.0488 9.3865 2.7033 C 0 0 0 0 0 0 4.4227 8.1872 3.0741 C 0 0 0 0 0 0 4.5830 7.0081 2.3049 C 0 0 0 0 0 0 3.8871 5.8281 2.6865 N 0 0 0 0 0 0 3.5562 5.3856 3.9143 C 0 0 0 0 0 0 3.8664 5.9487 4.9615 O 0 0 0 0 0 0 2.7232 4.0963 3.9733 C 0 0 0 0 0 0 2.9776 3.2692 2.8391 O 0 0 0 0 0 0 4.0569 2.4452 2.8048 C 0 0 0 0 0 0 4.8208 2.3070 3.7627 O 0 0 0 0 0 0 4.2293 1.7761 1.4669 C 0 0 0 0 0 0 5.3921 1.0214 1.1027 C 0 0 0 0 0 0 5.5237 0.4441 -0.1109 N 0 0 0 0 0 0 4.5024 0.6046 -0.9799 C 0 0 0 0 0 0 3.3528 1.3450 -0.6400 C 0 0 0 0 0 0 3.2157 1.9295 0.5703 N 0 0 0 0 0 0 6.4553 0.8250 1.8896 N 0 0 0 0 0 0 7.4792 6.4325 -0.7588 H 0 0 0 0 0 0 6.6308 5.1807 -1.6297 H 0 0 0 0 0 0 6.0155 6.8192 -1.6722 H 0 0 0 0 0 0 5.8928 4.4011 1.9338 H 0 0 0 0 0 0 6.5730 3.8116 0.4316 H 0 0 0 0 0 0 7.3741 5.0903 1.3308 H 0 0 0 0 0 0 3.7324 5.9614 -0.8637 H 0 0 0 0 0 0 4.4818 4.3820 -1.0198 H 0 0 0 0 0 0 3.6351 4.7877 0.4353 H 0 0 0 0 0 0 6.6189 8.3680 -0.1072 H 0 0 0 0 0 0 6.3235 10.3449 1.2546 H 0 0 0 0 0 0 4.9191 10.2740 3.3054 H 0 0 0 0 0 0 3.8066 8.1942 3.9612 H 0 0 0 0 0 0 3.6522 5.1991 1.9349 H 0 0 0 0 0 0 1.6688 4.3721 3.9683 H 0 0 0 0 0 0 2.9020 3.5698 4.9129 H 0 0 0 0 0 0 4.6035 0.1424 -1.9507 H 0 0 0 0 0 0 2.5421 1.4699 -1.3428 H 0 0 0 0 0 0 7.1997 0.2117 1.5945 H 0 0 0 0 0 0 6.4507 1.1236 2.8582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03567268 > 36.4144 > 7.72397e-05 > 1 > ZINC03567268-1398 $$$$ ZINC03567272 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.3190 5.0816 0.2841 C 0 0 0 0 0 0 3.0511 5.0148 -1.0619 C 0 0 0 0 0 0 3.2766 3.5820 -1.5279 C 0 0 0 0 0 0 4.5427 3.0004 -1.3059 C 0 0 0 0 0 0 4.7934 1.6665 -1.6736 C 0 0 0 0 0 0 3.7739 0.8952 -2.2580 C 0 0 0 0 0 0 2.5014 1.4564 -2.4870 C 0 0 0 0 0 0 2.2547 2.8088 -2.1430 C 0 0 0 0 0 0 0.9526 3.3223 -2.3510 N 0 0 0 0 0 0 0.5838 4.1924 -3.3050 C 0 0 0 0 0 0 1.3763 4.8175 -4.0067 O 0 0 0 0 0 0 -0.9197 4.4142 -3.4776 C 0 0 0 0 0 0 -1.6200 3.3222 -2.8953 O 0 0 0 0 0 0 -2.9641 3.2623 -2.9516 C 0 0 0 0 0 0 -3.6469 4.1360 -3.4924 O 0 0 0 0 0 0 -3.5073 2.0256 -2.2841 C 0 0 0 0 0 0 -4.9037 1.7085 -2.2168 C 0 0 0 0 0 0 -5.3589 0.5912 -1.6101 N 0 0 0 0 0 0 -4.4360 -0.2277 -1.0610 C 0 0 0 0 0 0 -3.0592 0.0676 -1.1170 C 0 0 0 0 0 0 -2.5945 1.1830 -1.7218 N 0 0 0 0 0 0 -5.8853 2.4577 -2.7305 N 0 0 0 0 0 0 1.4144 0.5986 -3.1144 C 0 0 0 0 0 0 1.3333 4.6209 0.2217 H 0 0 0 0 0 0 2.8816 4.5636 1.0612 H 0 0 0 0 0 0 2.1840 6.1155 0.6020 H 0 0 0 0 0 0 4.0148 5.5171 -0.9725 H 0 0 0 0 0 0 2.5077 5.5805 -1.8161 H 0 0 0 0 0 0 5.3301 3.5760 -0.8418 H 0 0 0 0 0 0 5.7672 1.2324 -1.4992 H 0 0 0 0 0 0 3.9762 -0.1309 -2.5285 H 0 0 0 0 0 0 0.1883 2.8110 -1.9337 H 0 0 0 0 0 0 -1.1995 5.3533 -2.9975 H 0 0 0 0 0 0 -1.1491 4.4963 -4.5416 H 0 0 0 0 0 0 -4.7970 -1.1220 -0.5750 H 0 0 0 0 0 0 -2.3292 -0.5942 -0.6744 H 0 0 0 0 0 0 -5.6903 3.3268 -3.2133 H 0 0 0 0 0 0 -6.8488 2.1718 -2.6450 H 0 0 0 0 0 0 1.0826 1.0381 -4.0555 H 0 0 0 0 0 0 1.7721 -0.4095 -3.3240 H 0 0 0 0 0 0 0.5553 0.5185 -2.4477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03567272 > 31.8643 > 8.08592e-05 > 1 > ZINC03567272-1399 $$$$ ZINC03569041 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.7724 2.2504 -2.2911 C 0 0 0 0 0 0 0.2112 3.1806 -1.8891 C 0 0 0 0 0 0 0.7474 3.0701 -0.5961 C 0 0 0 0 0 0 0.3278 2.0720 0.2717 C 0 0 0 0 0 0 -0.6492 1.1370 -0.1099 C 0 0 0 0 0 0 -1.2124 1.2269 -1.4055 C 0 0 0 0 0 0 -2.1900 0.2515 -1.7410 N 0 0 0 0 0 0 -2.9974 0.1470 -2.8129 C 0 0 0 0 0 0 -3.0260 0.9391 -3.7516 O 0 0 0 0 0 0 -3.9447 -1.0566 -2.8315 C 0 0 0 0 0 0 -3.7861 -1.8107 -1.6353 O 0 0 0 0 0 0 -4.5211 -2.9208 -1.4262 C 0 0 0 0 0 0 -5.3510 -3.3322 -2.2413 O 0 0 0 0 0 0 -4.2055 -3.5746 -0.1059 C 0 0 0 0 0 0 -4.8481 -4.7677 0.3620 C 0 0 0 0 0 0 -4.5425 -5.3301 1.5512 N 0 0 0 0 0 0 -3.5952 -4.7175 2.2934 C 0 0 0 0 0 0 -2.9528 -3.5442 1.8500 C 0 0 0 0 0 0 -3.2519 -2.9742 0.6618 N 0 0 0 0 0 0 -5.7937 -5.4403 -0.3029 N 0 0 0 0 0 0 1.0426 2.1510 1.5927 C 0 0 0 0 0 0 1.8305 3.4806 1.5062 C 0 0 0 0 0 0 1.7964 3.9465 0.0306 C 0 0 0 0 0 0 -1.1698 2.3440 -3.2897 H 0 0 0 0 0 0 0.5416 3.9566 -2.5638 H 0 0 0 0 0 0 -0.9591 0.3687 0.5833 H 0 0 0 0 0 0 -2.3361 -0.4829 -1.0621 H 0 0 0 0 0 0 -4.9713 -0.6983 -2.9264 H 0 0 0 0 0 0 -3.7203 -1.6703 -3.7056 H 0 0 0 0 0 0 -3.3485 -5.1648 3.2449 H 0 0 0 0 0 0 -2.1963 -3.0622 2.4517 H 0 0 0 0 0 0 -6.1214 -5.1333 -1.2111 H 0 0 0 0 0 0 -6.2022 -6.2755 0.0881 H 0 0 0 0 0 0 0.3411 2.1407 2.4276 H 0 0 0 0 0 0 1.7149 1.2979 1.6897 H 0 0 0 0 0 0 1.3092 4.2249 2.1095 H 0 0 0 0 0 0 2.8428 3.4017 1.9035 H 0 0 0 0 0 0 2.7528 3.7718 -0.4632 H 0 0 0 0 0 0 1.5418 5.0027 -0.0639 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 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 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 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 20 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 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 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03569041 > 44.2554 > 9.33872e-05 > 1 > ZINC03569041-1400 $$$$ ZINC03569956 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.6717 10.0322 3.2261 C 0 0 0 0 0 0 -1.4163 8.5830 2.8653 C 0 0 0 0 0 0 -0.9217 8.2499 1.5880 C 0 0 0 0 0 0 -0.6850 6.9045 1.2459 C 0 0 0 0 0 0 -0.9446 5.8780 2.1846 C 0 0 0 0 0 0 -1.4417 6.2149 3.4608 C 0 0 0 0 0 0 -1.6778 7.5618 3.8012 C 0 0 0 0 0 0 -1.6936 5.2210 4.3671 O 0 0 0 0 0 0 -0.7460 4.4931 1.9548 N 0 0 0 0 0 0 -0.2929 3.8417 0.8735 C 0 0 0 0 0 0 0.0505 4.3821 -0.1761 O 0 0 0 0 0 0 -0.2189 2.3175 1.0126 C 0 0 0 0 0 0 0.3038 1.6087 -0.2504 C 0 0 0 0 0 0 0.3683 0.0795 -0.0852 C 0 0 0 0 0 0 0.8680 -0.5747 -1.2978 N 0 0 0 0 0 0 0.0697 -0.9959 -2.3107 C 0 0 0 0 0 0 -1.1560 -0.9255 -2.3955 O 0 0 0 0 0 0 0.9670 -1.5877 -3.3334 C 0 0 0 0 0 0 0.6700 -2.1700 -4.5768 C 0 0 0 0 0 0 1.7644 -2.6518 -5.3357 C 0 0 0 0 0 0 3.0942 -2.5431 -4.8464 C 0 0 0 0 0 0 3.3581 -1.9502 -3.5875 C 0 0 0 0 0 0 2.2505 -1.4828 -2.8610 C 0 0 0 0 0 0 2.1806 -0.8233 -1.5338 C 0 0 0 0 0 0 3.1459 -0.5738 -0.8124 O 0 0 0 0 0 0 -2.6970 10.3071 2.9769 H 0 0 0 0 0 0 -1.5186 10.2027 4.2921 H 0 0 0 0 0 0 -0.9976 10.6939 2.6811 H 0 0 0 0 0 0 -0.7204 9.0232 0.8604 H 0 0 0 0 0 0 -0.3058 6.6885 0.2591 H 0 0 0 0 0 0 -2.0598 7.8198 4.7776 H 0 0 0 0 0 0 -2.0231 5.5523 5.1884 H 0 0 0 0 0 0 -0.9969 3.9362 2.7592 H 0 0 0 0 0 0 -1.2151 1.9463 1.2554 H 0 0 0 0 0 0 0.4264 2.0811 1.8592 H 0 0 0 0 0 0 1.2956 1.9946 -0.4944 H 0 0 0 0 0 0 -0.3394 1.8607 -1.0960 H 0 0 0 0 0 0 1.0096 -0.1773 0.7601 H 0 0 0 0 0 0 -0.6214 -0.3109 0.1600 H 0 0 0 0 0 0 -0.3487 -2.2425 -4.9317 H 0 0 0 0 0 0 1.5859 -3.1072 -6.2995 H 0 0 0 0 0 0 3.9146 -2.9168 -5.4425 H 0 0 0 0 0 0 4.3625 -1.8573 -3.1980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03569956 > 15.5375 > 6.64106e-05 > 1 > ZINC03569956-1401 $$$$ ZINC03569957 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.2906 -8.4536 3.2012 C 0 0 0 0 0 0 -0.2582 -6.9826 2.8396 C 0 0 0 0 0 0 0.0730 -6.5849 1.5285 C 0 0 0 0 0 0 0.1076 -5.2191 1.1871 C 0 0 0 0 0 0 -0.1895 -4.2372 2.1616 C 0 0 0 0 0 0 -0.5182 -4.6386 3.4730 C 0 0 0 0 0 0 -0.5522 -6.0059 3.8126 C 0 0 0 0 0 0 -0.8038 -3.6875 4.4146 O 0 0 0 0 0 0 -0.1869 -2.8374 1.9367 N 0 0 0 0 0 0 0.0745 -2.1300 0.8273 C 0 0 0 0 0 0 0.3781 -2.6189 -0.2590 O 0 0 0 0 0 0 -0.0273 -0.6081 0.9819 C 0 0 0 0 0 0 0.2833 0.1653 -0.3195 C 0 0 0 0 0 0 0.1786 1.6192 -0.1420 N 0 0 0 0 0 0 -0.9646 2.3223 -0.3395 C 0 0 0 0 0 0 -2.0732 1.9002 -0.6659 O 0 0 0 0 0 0 -0.6359 3.7428 -0.0657 C 0 0 0 0 0 0 -1.4444 4.8903 -0.1187 C 0 0 0 0 0 0 -0.8278 6.1234 0.2055 C 0 0 0 0 0 0 0.5457 6.1783 0.5661 C 0 0 0 0 0 0 1.3322 5.0013 0.6101 C 0 0 0 0 0 0 0.6898 3.7958 0.2823 C 0 0 0 0 0 0 1.2156 2.4094 0.2328 C 0 0 0 0 0 0 2.3697 2.0778 0.5003 O 0 0 0 0 0 0 0.6864 -8.7735 3.5645 H 0 0 0 0 0 0 -1.0286 -8.6489 3.9797 H 0 0 0 0 0 0 -0.5497 -9.0622 2.3341 H 0 0 0 0 0 0 0.3037 -7.3238 0.7744 H 0 0 0 0 0 0 0.3648 -4.9534 0.1735 H 0 0 0 0 0 0 -0.8023 -6.3135 4.8170 H 0 0 0 0 0 0 -1.0102 -4.0610 5.2577 H 0 0 0 0 0 0 -0.4264 -2.3207 2.7710 H 0 0 0 0 0 0 0.6622 -0.2997 1.7689 H 0 0 0 0 0 0 -1.0350 -0.3679 1.3233 H 0 0 0 0 0 0 -0.3955 -0.1561 -1.1125 H 0 0 0 0 0 0 1.2856 -0.0889 -0.6713 H 0 0 0 0 0 0 -2.4877 4.8276 -0.3955 H 0 0 0 0 0 0 -1.4093 7.0341 0.1781 H 0 0 0 0 0 0 0.9961 7.1303 0.8095 H 0 0 0 0 0 0 2.3785 5.0221 0.8818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 M END > ZINC03569957 > 20.3763 > 0.000107769 > 1 > ZINC03569957-1402 $$$$ ZINC03575225 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.2945 8.6467 -4.2883 C 0 0 0 0 0 0 -0.8222 7.4434 -3.4706 C 0 0 0 0 0 0 -1.6874 6.3506 -3.7437 O 0 0 0 0 0 0 -1.4506 5.1526 -3.1070 C 0 0 0 0 0 0 -2.3372 4.0946 -3.3978 C 0 0 0 0 0 0 -2.1751 2.8304 -2.7968 C 0 0 0 0 0 0 -1.1139 2.6214 -1.8962 C 0 0 0 0 0 0 -0.2230 3.6668 -1.5900 C 0 0 0 0 0 0 -0.3877 4.9294 -2.1941 C 0 0 0 0 0 0 -0.8914 1.0174 -1.1268 S 0 0 0 0 0 0 -2.0956 0.2075 -1.3581 O 0 0 0 0 0 0 -0.3602 1.2081 0.2309 O 0 0 0 0 0 0 0.3604 0.3045 -2.0703 N 0 0 2 0 0 0 1.6072 0.9305 -2.1402 N 0 0 0 0 0 0 2.4956 0.4382 -1.3380 C 0 0 0 0 0 0 2.5344 -0.6448 -0.3593 C 0 0 0 0 0 0 1.5649 -1.5707 0.0759 C 0 0 0 0 0 0 1.9350 -2.5123 1.0606 C 0 0 0 0 0 0 3.2461 -2.5222 1.5917 C 0 0 0 0 0 0 4.2105 -1.5879 1.1488 C 0 0 0 0 0 0 3.8329 -0.6506 0.1671 C 0 0 0 0 0 0 4.6424 0.3427 -0.3865 N 0 0 0 0 0 0 3.8711 0.9196 -1.2066 C 0 0 0 0 0 0 4.2343 1.9807 -1.9979 O 0 0 0 0 0 0 5.6154 -1.5904 1.7169 C 0 0 0 0 0 0 -1.2719 8.4258 -5.3556 H 0 0 0 0 0 0 -2.3164 8.9201 -4.0245 H 0 0 0 0 0 0 -0.6585 9.5139 -4.1111 H 0 0 0 0 0 0 -0.8441 7.6909 -2.4081 H 0 0 0 0 0 0 0.2044 7.1946 -3.7442 H 0 0 0 0 0 0 -3.1513 4.2590 -4.0890 H 0 0 0 0 0 0 -2.8604 2.0256 -3.0195 H 0 0 0 0 0 0 0.5853 3.4873 -0.8954 H 0 0 0 0 0 0 0.3152 5.7079 -1.9400 H 0 0 0 0 0 0 0.0073 0.0730 -2.9976 H 0 0 0 0 0 0 0.5601 -1.5642 -0.3173 H 0 0 0 0 0 0 1.2071 -3.2282 1.4144 H 0 0 0 0 0 0 3.5049 -3.2511 2.3461 H 0 0 0 0 0 0 5.1359 2.1280 -1.7641 H 0 0 0 0 0 0 5.8287 -0.6325 2.1918 H 0 0 0 0 0 0 5.7467 -2.3778 2.4589 H 0 0 0 0 0 0 6.3423 -1.7455 0.9194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03575225 > 37.7523 > 9.54841e-05 > 1 > 13_S_10_14_35 > 13_S_10_14_35 > ZINC03575225-1403 $$$$ ZINC03576280 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.0278 -2.6159 2.9408 C 0 0 0 0 0 0 2.5038 -1.7558 1.7880 C 0 0 0 0 0 0 3.1623 -2.3395 0.6881 C 0 0 0 0 0 0 3.5980 -1.5372 -0.3840 C 0 0 0 0 0 0 3.3802 -0.1417 -0.3744 C 0 0 0 0 0 0 2.7252 0.4461 0.7404 C 0 0 0 0 0 0 2.2927 -0.3629 1.8124 C 0 0 0 0 0 0 2.3482 2.2110 0.8295 S 0 0 0 0 0 0 3.4860 2.9910 0.3234 O 0 0 0 0 0 0 1.7735 2.5146 2.1482 O 0 0 0 0 0 0 1.0765 2.3878 -0.3190 N 0 0 1 0 0 0 0.0189 1.4940 -0.1981 N 0 0 0 0 0 0 -1.1034 1.7994 0.5566 C 0 0 0 0 0 0 -1.3464 3.0073 1.1000 C 0 0 0 0 0 0 -2.0579 0.6837 0.6877 C 0 0 0 0 0 0 -1.5958 -0.6251 0.9578 C 0 0 0 0 0 0 -2.5043 -1.6923 1.0931 C 0 0 0 0 0 0 -3.8857 -1.4623 0.9654 C 0 0 0 0 0 0 -4.3593 -0.1618 0.7056 C 0 0 0 0 0 0 -3.4483 0.9044 0.5713 C 0 0 0 0 0 0 -4.7552 -2.5033 1.0978 O 0 0 0 0 0 0 3.8569 0.6805 -1.5602 C 0 0 0 0 0 0 2.7780 -2.6342 3.7318 H 0 0 0 0 0 0 1.0988 -2.2256 3.3583 H 0 0 0 0 0 0 1.8451 -3.6411 2.6173 H 0 0 0 0 0 0 3.3372 -3.4060 0.6607 H 0 0 0 0 0 0 4.1012 -2.0041 -1.2188 H 0 0 0 0 0 0 1.7851 0.0944 2.6498 H 0 0 0 0 0 0 0.7625 3.3562 -0.3173 H 0 0 0 0 0 0 0.0910 0.5499 -0.5561 H 0 0 0 0 0 0 -2.2457 3.1882 1.6705 H 0 0 0 0 0 0 -0.6629 3.8368 1.0052 H 0 0 0 0 0 0 -0.5404 -0.8188 1.0799 H 0 0 0 0 0 0 -2.1411 -2.6881 1.3012 H 0 0 0 0 0 0 -5.4169 0.0321 0.6066 H 0 0 0 0 0 0 -3.8225 1.8967 0.3665 H 0 0 0 0 0 0 -5.6622 -2.2549 1.0102 H 0 0 0 0 0 0 4.7027 1.3059 -1.2725 H 0 0 0 0 0 0 4.1804 0.0430 -2.3831 H 0 0 0 0 0 0 3.0635 1.3253 -1.9377 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 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 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 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 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03576280 > 10.5862 > 0.0001181 > 1 > 11_R_8_12_29 > 11_R_8_12_29 > ZINC03576280-1404 $$$$ ZINC03577161 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 3.6230 3.3709 -0.8918 C 0 0 0 0 0 0 3.9203 1.9916 -0.2821 C 0 0 0 0 0 0 2.7062 1.0803 -0.2072 C 0 0 0 0 0 0 2.7672 -0.2096 -0.5836 C 0 0 0 0 0 0 1.5584 1.6946 0.2654 N 0 0 0 0 0 0 0.3333 1.0461 0.3684 N 0 0 0 0 0 0 -0.7575 1.7056 0.7770 C 0 0 0 0 0 0 -0.7330 2.9091 1.0464 O 0 0 0 0 0 0 -2.0405 0.9111 0.8101 C 0 0 0 0 0 0 -1.9926 -0.4477 1.2091 C 0 0 0 0 0 0 -3.1590 -1.2321 1.2569 C 0 0 0 0 0 0 -4.3950 -0.6653 0.9073 C 0 0 0 0 0 0 -4.4648 0.6862 0.5278 C 0 0 0 0 0 0 -3.3047 1.4943 0.4919 C 0 0 0 0 0 0 -3.4126 2.7934 0.1403 N 0 0 0 0 0 0 -4.6693 3.9083 0.5149 S 0 0 0 0 0 0 -4.0717 5.2370 0.3227 O 0 0 0 0 0 0 -5.8578 3.4772 -0.2358 O 0 0 0 0 0 0 -4.9931 3.7184 2.2556 C 0 0 0 0 0 0 -4.2484 4.2428 3.2785 C 0 0 0 0 0 0 -4.7580 3.8997 4.5673 C 0 0 0 0 0 0 -5.8833 3.1173 4.5031 C 0 0 0 0 0 0 -6.3411 2.7855 2.8505 S 0 0 0 0 0 0 2.9519 3.9603 -0.2669 H 0 0 0 0 0 0 4.5424 3.9452 -1.0080 H 0 0 0 0 0 0 3.1686 3.2743 -1.8786 H 0 0 0 0 0 0 4.3397 2.1036 0.7188 H 0 0 0 0 0 0 4.6932 1.5080 -0.8818 H 0 0 0 0 0 0 3.6922 -0.6331 -0.9483 H 0 0 0 0 0 0 1.9169 -0.8719 -0.5420 H 0 0 0 0 0 0 1.5523 2.6809 0.5084 H 0 0 0 0 0 0 0.3145 0.0804 0.0810 H 0 0 0 0 0 0 -1.0561 -0.9038 1.4959 H 0 0 0 0 0 0 -3.1070 -2.2681 1.5613 H 0 0 0 0 0 0 -5.2946 -1.2632 0.9341 H 0 0 0 0 0 0 -5.4302 1.0916 0.2625 H 0 0 0 0 0 0 -2.5264 3.2834 0.1468 H 0 0 0 0 0 0 -3.3678 4.8522 3.1339 H 0 0 0 0 0 0 -4.2872 4.2355 5.4805 H 0 0 0 0 0 0 -6.4725 2.7175 5.3165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 M END > ZINC03577161 > -4.48664 > 5.61874e-05 > 1 > ZINC03577161-1405 $$$$ ZINC03579549 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1340 1.1005 -0.0451 C 0 0 0 0 0 0 -0.6936 1.5468 1.1765 C 0 0 1 0 0 0 -2.0559 0.8508 1.2285 C 0 0 0 0 0 0 -2.8800 0.8862 0.3100 O 0 0 0 0 0 0 -2.1636 0.1947 2.4014 N 0 0 0 0 0 0 -1.0124 0.2695 3.0918 C 0 0 0 0 0 0 -0.7696 -0.2382 4.1842 O 0 0 0 0 0 0 -0.1324 0.9868 2.3905 N 0 0 0 0 0 0 -3.2109 -0.5979 2.8231 N 0 0 0 0 0 0 -4.4373 -0.2151 2.6971 C 0 0 0 0 0 0 -5.5676 -1.0465 3.1374 C 0 0 0 0 0 0 -5.3696 -2.2934 3.7760 C 0 0 0 0 0 0 -6.4715 -3.0680 4.1891 C 0 0 0 0 0 0 -7.7816 -2.6016 3.9665 C 0 0 0 0 0 0 -7.9872 -1.3630 3.3320 C 0 0 0 0 0 0 -6.8852 -0.5886 2.9196 C 0 0 0 0 0 0 -8.8563 -3.3403 4.3610 O 0 0 0 0 0 0 -0.8671 3.0749 1.2328 C 0 0 0 0 0 0 -1.4782 3.7561 0.1550 C 0 0 0 0 0 0 -1.6430 5.1543 0.1787 C 0 0 0 0 0 0 -1.1930 5.9102 1.2875 C 0 0 0 0 0 0 -0.5804 5.2350 2.3596 C 0 0 0 0 0 0 -0.4159 3.8369 2.3376 C 0 0 0 0 0 0 -1.3122 7.2781 1.3967 O 0 0 0 0 0 0 -1.9351 7.9825 0.3327 C 0 0 0 0 0 0 0.2455 0.0159 -0.0806 H 0 0 0 0 0 0 1.1325 1.5374 -0.0245 H 0 0 0 0 0 0 -0.3372 1.4030 -0.9808 H 0 0 0 0 0 0 0.8006 1.1784 2.7149 H 0 0 0 0 0 0 -4.6673 0.7559 2.2551 H 0 0 0 0 0 0 -4.3700 -2.6634 3.9555 H 0 0 0 0 0 0 -6.2967 -4.0163 4.6754 H 0 0 0 0 0 0 -8.9927 -1.0064 3.1611 H 0 0 0 0 0 0 -7.0615 0.3596 2.4325 H 0 0 0 0 0 0 -8.6273 -4.1557 4.7791 H 0 0 0 0 0 0 -1.8384 3.2039 -0.7017 H 0 0 0 0 0 0 -2.1205 5.6223 -0.6682 H 0 0 0 0 0 0 -0.2327 5.8014 3.2113 H 0 0 0 0 0 0 0.0602 3.3705 3.1868 H 0 0 0 0 0 0 -1.3835 7.8636 -0.6009 H 0 0 0 0 0 0 -2.9660 7.6564 0.1884 H 0 0 0 0 0 0 -1.9563 9.0462 0.5693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 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 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03579549 > 2_R_8_3_18_1 > 29.1169 > 0.000131975 > 1 > 2_R_8_3_18_1 > 2_R_8_3_18_1 > ZINC03579549-1406 $$$$ ZINC03579551 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1180 1.3158 -1.3158 C 0 0 0 0 0 0 -1.2511 1.7477 -0.1165 C 0 0 2 0 0 0 -0.6931 3.1618 -0.2950 C 0 0 0 0 0 0 -1.3960 4.1561 -0.4987 O 0 0 0 0 0 0 0.6522 3.1098 -0.2238 N 0 0 0 0 0 0 1.0713 1.8357 -0.1313 C 0 0 0 0 0 0 2.2335 1.4407 -0.0728 O 0 0 0 0 0 0 0.0083 1.0291 -0.1271 N 0 0 0 0 0 0 1.5391 4.1542 -0.3836 N 0 0 0 0 0 0 1.3536 5.2896 0.2019 C 0 0 0 0 0 0 2.2856 6.4160 0.0418 C 0 0 0 0 0 0 3.4703 6.2985 -0.7224 C 0 0 0 0 0 0 4.3460 7.3940 -0.8569 C 0 0 0 0 0 0 4.0433 8.6171 -0.2278 C 0 0 0 0 0 0 2.8672 8.7425 0.5337 C 0 0 0 0 0 0 1.9922 7.6468 0.6684 C 0 0 0 0 0 0 4.8812 9.6846 -0.3493 O 0 0 0 0 0 0 -2.0084 1.6320 1.2182 C 0 0 0 0 0 0 -3.2139 2.3457 1.4099 C 0 0 0 0 0 0 -3.9295 2.2520 2.6190 C 0 0 0 0 0 0 -3.4547 1.4328 3.6711 C 0 0 0 0 0 0 -2.2575 0.7181 3.4811 C 0 0 0 0 0 0 -1.5405 0.8115 2.2730 C 0 0 0 0 0 0 -4.0872 1.2812 4.8853 O 0 0 0 0 0 0 -5.2924 1.9988 5.1061 C 0 0 0 0 0 0 -2.4383 0.2786 -1.2162 H 0 0 0 0 0 0 -3.0151 1.9293 -1.4036 H 0 0 0 0 0 0 -1.5755 1.4080 -2.2578 H 0 0 0 0 0 0 0.0807 0.0277 -0.0610 H 0 0 0 0 0 0 0.4850 5.4409 0.8451 H 0 0 0 0 0 0 3.7169 5.3656 -1.2093 H 0 0 0 0 0 0 5.2451 7.2813 -1.4443 H 0 0 0 0 0 0 2.6356 9.6814 1.0155 H 0 0 0 0 0 0 1.0926 7.7610 1.2558 H 0 0 0 0 0 0 5.6464 9.5124 -0.8758 H 0 0 0 0 0 0 -3.5965 2.9850 0.6267 H 0 0 0 0 0 0 -4.8408 2.8221 2.7135 H 0 0 0 0 0 0 -1.8854 0.0893 4.2769 H 0 0 0 0 0 0 -0.6280 0.2420 2.1814 H 0 0 0 0 0 0 -6.0661 1.7071 4.3947 H 0 0 0 0 0 0 -5.6647 1.7775 6.1063 H 0 0 0 0 0 0 -5.1318 3.0761 5.0452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 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 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03579551 > 2_S_8_3_18_1 > 29.1169 > 4.0925e-05 > 1 > 2_S_8_3_18_1 > 2_S_8_3_18_1 > ZINC03579551-1407 $$$$ ZINC03579553 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.1086 1.1095 -0.0392 C 0 0 0 0 0 0 -0.6945 1.5622 1.1963 C 0 0 1 0 0 0 -2.0524 0.8608 1.2837 C 0 0 0 0 0 0 -2.8956 0.8830 0.3824 O 0 0 0 0 0 0 -2.1323 0.2146 2.4648 N 0 0 0 0 0 0 -0.9662 0.2995 3.1277 C 0 0 0 0 0 0 -0.7020 -0.2042 4.2166 O 0 0 0 0 0 0 -0.1045 1.0147 2.4026 N 0 0 0 0 0 0 -3.1655 -0.5757 2.9273 N 0 0 0 0 0 0 -4.4029 -0.2363 2.7794 C 0 0 0 0 0 0 -5.5338 -1.0588 3.2580 C 0 0 0 0 0 0 -6.8319 -0.6489 2.8760 C 0 0 0 0 0 0 -7.9700 -1.3712 3.2832 C 0 0 0 0 0 0 -7.8234 -2.5178 4.0835 C 0 0 0 0 0 0 -6.5393 -2.9374 4.4752 C 0 0 0 0 0 0 -5.3963 -2.2196 4.0719 C 0 0 0 0 0 0 -4.1834 -2.6808 4.5001 O 0 0 0 0 0 0 -0.8745 3.0897 1.2441 C 0 0 0 0 0 0 -1.5099 3.7593 0.1730 C 0 0 0 0 0 0 -1.6815 5.1568 0.1891 C 0 0 0 0 0 0 -1.2142 5.9236 1.2832 C 0 0 0 0 0 0 -0.5777 5.2600 2.3485 C 0 0 0 0 0 0 -0.4061 3.8626 2.3340 C 0 0 0 0 0 0 -1.3385 7.2917 1.3841 O 0 0 0 0 0 0 -1.9805 7.9854 0.3245 C 0 0 0 0 0 0 0.2252 0.0252 -0.0681 H 0 0 0 0 0 0 1.1050 1.5516 -0.0441 H 0 0 0 0 0 0 -0.3842 1.4015 -0.9671 H 0 0 0 0 0 0 0.8357 1.2107 2.7034 H 0 0 0 0 0 0 -4.6511 0.7016 2.2801 H 0 0 0 0 0 0 -6.9663 0.2276 2.2582 H 0 0 0 0 0 0 -8.9552 -1.0460 2.9805 H 0 0 0 0 0 0 -8.6929 -3.0761 4.3991 H 0 0 0 0 0 0 -6.4274 -3.8169 5.0929 H 0 0 0 0 0 0 -3.4702 -2.1327 4.1927 H 0 0 0 0 0 0 -1.8834 3.1989 -0.6726 H 0 0 0 0 0 0 -2.1775 5.6160 -0.6521 H 0 0 0 0 0 0 -0.2164 5.8348 3.1888 H 0 0 0 0 0 0 0.0892 3.4056 3.1774 H 0 0 0 0 0 0 -1.4437 7.8603 -0.6168 H 0 0 0 0 0 0 -3.0127 7.6552 0.1996 H 0 0 0 0 0 0 -2.0011 9.0510 0.5527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 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 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03579553 > 2_R_8_3_18_1 > 38.4142 > 6.60739e-05 > 1 > 2_R_8_3_18_1 > 2_R_8_3_18_1 > ZINC03579553-1408 $$$$ ZINC03579555 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.1888 1.3508 -1.3252 C 0 0 0 0 0 0 -1.2823 1.7473 -0.1430 C 0 0 2 0 0 0 -0.6916 3.1484 -0.3207 C 0 0 0 0 0 0 -1.3723 4.1625 -0.4995 O 0 0 0 0 0 0 0.6537 3.0607 -0.2817 N 0 0 0 0 0 0 1.0399 1.7752 -0.2136 C 0 0 0 0 0 0 2.1943 1.3553 -0.1923 O 0 0 0 0 0 0 -0.0428 0.9961 -0.1914 N 0 0 0 0 0 0 1.5717 4.0789 -0.4445 N 0 0 0 0 0 0 1.4117 5.2363 0.1061 C 0 0 0 0 0 0 2.3711 6.3497 -0.0495 C 0 0 0 0 0 0 1.9829 7.6077 0.4658 C 0 0 0 0 0 0 2.8309 8.7272 0.3623 C 0 0 0 0 0 0 4.0854 8.6012 -0.2598 C 0 0 0 0 0 0 4.4885 7.3561 -0.7749 C 0 0 0 0 0 0 3.6456 6.2318 -0.6747 C 0 0 0 0 0 0 4.1092 5.0534 -1.1880 O 0 0 0 0 0 0 -2.0097 1.6380 1.2086 C 0 0 0 0 0 0 -3.1923 2.3792 1.4356 C 0 0 0 0 0 0 -3.8805 2.2922 2.6610 C 0 0 0 0 0 0 -3.4006 1.4525 3.6943 C 0 0 0 0 0 0 -2.2261 0.7106 3.4693 C 0 0 0 0 0 0 -1.5367 0.7970 2.2448 C 0 0 0 0 0 0 -4.0069 1.3056 4.9224 O 0 0 0 0 0 0 -5.1915 2.0461 5.1768 C 0 0 0 0 0 0 -2.5345 0.3216 -1.2277 H 0 0 0 0 0 0 -3.0712 1.9886 -1.3856 H 0 0 0 0 0 0 -1.6669 1.4379 -2.2792 H 0 0 0 0 0 0 0.0044 -0.0079 -0.1402 H 0 0 0 0 0 0 0.5319 5.4252 0.7233 H 0 0 0 0 0 0 1.0213 7.7267 0.9445 H 0 0 0 0 0 0 2.5181 9.6825 0.7592 H 0 0 0 0 0 0 4.7404 9.4566 -0.3422 H 0 0 0 0 0 0 5.4540 7.2590 -1.2501 H 0 0 0 0 0 0 3.4842 4.3473 -1.0678 H 0 0 0 0 0 0 -3.5784 3.0343 0.6673 H 0 0 0 0 0 0 -4.7751 2.8832 2.7825 H 0 0 0 0 0 0 -1.8505 0.0658 4.2506 H 0 0 0 0 0 0 -0.6412 0.2059 2.1263 H 0 0 0 0 0 0 -5.0097 3.1203 5.1213 H 0 0 0 0 0 0 -5.9871 1.7769 4.4808 H 0 0 0 0 0 0 -5.5454 1.8237 6.1833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 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 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03579555 > 2_S_8_3_18_1 > 38.4142 > 5.67645e-05 > 1 > 2_S_8_3_18_1 > 2_S_8_3_18_1 > ZINC03579555-1409 $$$$ ZINC03579578 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.1297 1.4107 -0.2198 C 0 0 0 0 0 0 -0.7477 1.6893 1.1648 C 0 0 1 0 0 0 0.1480 1.1899 2.3010 C 0 0 0 0 0 0 0.5343 0.0220 2.4078 O 0 0 0 0 0 0 0.4440 2.2279 3.1089 N 0 0 0 0 0 0 -0.0466 3.3736 2.6047 C 0 0 0 0 0 0 0.0641 4.5003 3.0824 O 0 0 0 0 0 0 -0.6835 3.1068 1.4629 N 0 0 0 0 0 0 1.2664 2.2172 4.2166 N 0 0 0 0 0 0 1.1811 1.2881 5.1084 C 0 0 0 0 0 0 2.0534 1.2524 6.2919 C 0 0 0 0 0 0 2.9934 2.2766 6.5507 C 0 0 0 0 0 0 3.8137 2.2145 7.6924 C 0 0 0 0 0 0 3.6974 1.1291 8.5776 C 0 0 0 0 0 0 2.7697 0.0967 8.3416 C 0 0 0 0 0 0 1.9464 0.1670 7.1903 C 0 0 0 0 0 0 2.7347 -0.9237 9.2702 O 0 0 0 0 0 0 1.8197 -1.9889 9.0573 C 0 0 0 0 0 0 4.4843 1.0561 9.6845 O 0 0 0 0 0 0 -2.1635 1.1009 1.2983 C 0 0 0 0 0 0 -2.3727 -0.2847 1.1095 C 0 0 0 0 0 0 -3.6589 -0.8471 1.2195 C 0 0 0 0 0 0 -4.7750 -0.0301 1.5194 C 0 0 0 0 0 0 -4.5700 1.3499 1.7043 C 0 0 0 0 0 0 -3.2844 1.9135 1.5950 C 0 0 0 0 0 0 -6.0663 -0.4926 1.6462 O 0 0 0 0 0 0 -6.3010 -1.8809 1.4625 C 0 0 0 0 0 0 -0.0485 0.3410 -0.4152 H 0 0 0 0 0 0 0.8754 1.8266 -0.3023 H 0 0 0 0 0 0 -0.7357 1.8444 -1.0153 H 0 0 0 0 0 0 -1.1352 3.8154 0.9093 H 0 0 0 0 0 0 0.4414 0.4928 5.0022 H 0 0 0 0 0 0 3.0914 3.1175 5.8786 H 0 0 0 0 0 0 4.5307 2.9979 7.8895 H 0 0 0 0 0 0 1.2257 -0.6076 6.9785 H 0 0 0 0 0 0 1.9152 -2.7130 9.8664 H 0 0 0 0 0 0 0.7882 -1.6339 9.0536 H 0 0 0 0 0 0 2.0261 -2.5114 8.1221 H 0 0 0 0 0 0 4.2675 0.2632 10.1565 H 0 0 0 0 0 0 -1.5378 -0.9342 0.8870 H 0 0 0 0 0 0 -3.7609 -1.9109 1.0702 H 0 0 0 0 0 0 -5.4144 1.9837 1.9334 H 0 0 0 0 0 0 -3.1845 2.9777 1.7466 H 0 0 0 0 0 0 -7.3634 -2.0864 1.5931 H 0 0 0 0 0 0 -6.0244 -2.2023 0.4574 H 0 0 0 0 0 0 -5.7574 -2.4775 2.1962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579578 > 2_R_8_3_20_1 > 26.3809 > 6.14552e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579578-1410 $$$$ ZINC03579580 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3466 2.4207 1.2621 C 0 0 0 0 0 0 -1.3381 2.3347 0.0992 C 0 0 2 0 0 0 -0.1623 1.4122 0.4299 C 0 0 0 0 0 0 -0.2900 0.2306 0.7646 O 0 0 0 0 0 0 0.9841 2.1130 0.3190 N 0 0 0 0 0 0 0.7237 3.4069 0.0626 C 0 0 0 0 0 0 1.5413 4.3136 -0.0754 O 0 0 0 0 0 0 -0.5978 3.5766 -0.0111 N 0 0 0 0 0 0 2.2637 1.6698 0.5824 N 0 0 0 0 0 0 2.6836 0.5299 0.1462 C 0 0 0 0 0 0 4.0404 0.0341 0.4225 C 0 0 0 0 0 0 4.9844 0.8140 1.1296 C 0 0 0 0 0 0 6.2754 0.3120 1.3778 C 0 0 0 0 0 0 6.6260 -0.9700 0.9210 C 0 0 0 0 0 0 5.7037 -1.7659 0.2152 C 0 0 0 0 0 0 4.4060 -1.2529 -0.0318 C 0 0 0 0 0 0 6.1460 -3.0092 -0.1889 O 0 0 0 0 0 0 5.2379 -3.8447 -0.8921 C 0 0 0 0 0 0 7.8700 -1.4678 1.1543 O 0 0 0 0 0 0 -2.0059 1.9029 -1.2184 C 0 0 0 0 0 0 -2.7034 0.6749 -1.2868 C 0 0 0 0 0 0 -3.3288 0.2597 -2.4782 C 0 0 0 0 0 0 -3.2738 1.0709 -3.6367 C 0 0 0 0 0 0 -2.5832 2.2953 -3.5701 C 0 0 0 0 0 0 -1.9572 2.7115 -2.3797 C 0 0 0 0 0 0 -3.8545 0.7457 -4.8426 O 0 0 0 0 0 0 -4.5593 -0.4835 -4.9362 C 0 0 0 0 0 0 -1.8626 2.7218 2.1923 H 0 0 0 0 0 0 -3.1337 3.1436 1.0473 H 0 0 0 0 0 0 -2.8261 1.4595 1.4495 H 0 0 0 0 0 0 -1.0259 4.4676 -0.1990 H 0 0 0 0 0 0 2.0268 -0.1033 -0.4526 H 0 0 0 0 0 0 4.7278 1.8022 1.4848 H 0 0 0 0 0 0 6.9961 0.9091 1.9173 H 0 0 0 0 0 0 3.6741 -1.8367 -0.5684 H 0 0 0 0 0 0 4.3603 -4.0780 -0.2876 H 0 0 0 0 0 0 4.9202 -3.3877 -1.8304 H 0 0 0 0 0 0 5.7295 -4.7867 -1.1353 H 0 0 0 0 0 0 7.9228 -2.3357 0.7772 H 0 0 0 0 0 0 -2.7553 0.0312 -0.4200 H 0 0 0 0 0 0 -3.8435 -0.6887 -2.4760 H 0 0 0 0 0 0 -2.5347 2.9232 -4.4479 H 0 0 0 0 0 0 -1.4411 3.6597 -2.3847 H 0 0 0 0 0 0 -3.9036 -1.3343 -4.7463 H 0 0 0 0 0 0 -5.4017 -0.5136 -4.2438 H 0 0 0 0 0 0 -4.9579 -0.5936 -5.9446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579580 > 2_S_8_3_20_1 > 26.3809 > 4.38276e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579580-1411 $$$$ ZINC03579607 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1001 1.0884 -0.0186 C 0 0 0 0 0 0 -0.7041 1.5620 1.2083 C 0 0 1 0 0 0 -2.0708 0.8776 1.2949 C 0 0 0 0 0 0 -2.9085 0.8999 0.3886 O 0 0 0 0 0 0 -2.1652 0.2446 2.4820 N 0 0 0 0 0 0 -1.0017 0.3215 3.1503 C 0 0 0 0 0 0 -0.7503 -0.1753 4.2455 O 0 0 0 0 0 0 -0.1272 1.0186 2.4230 N 0 0 0 0 0 0 -3.2109 -0.5273 2.9476 N 0 0 0 0 0 0 -4.4432 -0.1754 2.7876 C 0 0 0 0 0 0 -5.5857 -0.9790 3.2712 C 0 0 0 0 0 0 -6.8766 -0.5617 2.8748 C 0 0 0 0 0 0 -8.0243 -1.2659 3.2857 C 0 0 0 0 0 0 -7.8973 -2.4009 4.1038 C 0 0 0 0 0 0 -6.6192 -2.8290 4.5109 C 0 0 0 0 0 0 -5.4653 -2.1287 4.1036 C 0 0 0 0 0 0 -4.2585 -2.5953 4.5465 O 0 0 0 0 0 0 -9.0165 -3.0745 4.4955 O 0 0 0 0 0 0 -0.8662 3.0918 1.2411 C 0 0 0 0 0 0 -1.4896 3.7588 0.1614 C 0 0 0 0 0 0 -1.6447 5.1583 0.1638 C 0 0 0 0 0 0 -1.1726 5.9297 1.2526 C 0 0 0 0 0 0 -0.5477 5.2687 2.3263 C 0 0 0 0 0 0 -0.3925 3.8693 2.3255 C 0 0 0 0 0 0 -1.2811 7.3000 1.3404 O 0 0 0 0 0 0 -1.9125 7.9912 0.2727 C 0 0 0 0 0 0 0.2036 0.0025 -0.0371 H 0 0 0 0 0 0 1.1018 1.5184 -0.0220 H 0 0 0 0 0 0 -0.3842 1.3780 -0.9517 H 0 0 0 0 0 0 0.8137 1.2061 2.7268 H 0 0 0 0 0 0 -4.6779 0.7583 2.2740 H 0 0 0 0 0 0 -7.0003 0.3061 2.2431 H 0 0 0 0 0 0 -9.0042 -0.9353 2.9720 H 0 0 0 0 0 0 -6.5073 -3.6980 5.1423 H 0 0 0 0 0 0 -3.5358 -2.0606 4.2358 H 0 0 0 0 0 0 -8.8384 -3.8244 5.0426 H 0 0 0 0 0 0 -1.8664 3.1950 -0.6804 H 0 0 0 0 0 0 -2.1321 5.6154 -0.6835 H 0 0 0 0 0 0 -0.1828 5.8472 3.1626 H 0 0 0 0 0 0 0.0943 3.4145 3.1749 H 0 0 0 0 0 0 -1.3744 7.8517 -0.6659 H 0 0 0 0 0 0 -2.9479 7.6714 0.1477 H 0 0 0 0 0 0 -1.9219 9.0590 0.4911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03579607 > 2_R_8_3_19_1 > 38.1376 > 7.54835e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03579607-1412 $$$$ ZINC03579609 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1987 1.3293 -1.3200 C 0 0 0 0 0 0 -1.2888 1.7397 -0.1453 C 0 0 2 0 0 0 -0.7099 3.1443 -0.3342 C 0 0 0 0 0 0 -1.3989 4.1521 -0.5168 O 0 0 0 0 0 0 0.6362 3.0675 -0.3007 N 0 0 0 0 0 0 1.0328 1.7855 -0.2275 C 0 0 0 0 0 0 2.1908 1.3755 -0.2099 O 0 0 0 0 0 0 -0.0436 0.9980 -0.1960 N 0 0 0 0 0 0 1.5458 4.0918 -0.4722 N 0 0 0 0 0 0 1.3783 5.2516 0.0706 C 0 0 0 0 0 0 2.3308 6.3698 -0.0945 C 0 0 0 0 0 0 1.9348 7.6293 0.4101 C 0 0 0 0 0 0 2.7757 8.7526 0.2973 C 0 0 0 0 0 0 4.0307 8.6319 -0.3227 C 0 0 0 0 0 0 4.4428 7.3841 -0.8283 C 0 0 0 0 0 0 3.6061 6.2546 -0.7186 C 0 0 0 0 0 0 4.0766 5.0733 -1.2221 O 0 0 0 0 0 0 4.8364 9.7273 -0.4258 O 0 0 0 0 0 0 -2.0079 1.6329 1.2109 C 0 0 0 0 0 0 -3.1939 2.3677 1.4408 C 0 0 0 0 0 0 -3.8745 2.2829 2.6705 C 0 0 0 0 0 0 -3.3834 1.4516 3.7055 C 0 0 0 0 0 0 -2.2057 0.7158 3.4776 C 0 0 0 0 0 0 -1.5237 0.8001 2.2487 C 0 0 0 0 0 0 -3.9817 1.3073 4.9377 O 0 0 0 0 0 0 -5.1686 2.0430 5.1957 C 0 0 0 0 0 0 -2.5357 0.2980 -1.2147 H 0 0 0 0 0 0 -3.0864 1.9598 -1.3790 H 0 0 0 0 0 0 -1.6829 1.4150 -2.2775 H 0 0 0 0 0 0 0.0115 -0.0053 -0.1394 H 0 0 0 0 0 0 0.4980 5.4392 0.6876 H 0 0 0 0 0 0 0.9731 7.7485 0.8880 H 0 0 0 0 0 0 2.4572 9.7093 0.6861 H 0 0 0 0 0 0 5.4061 7.2764 -1.3043 H 0 0 0 0 0 0 3.4568 4.3627 -1.0974 H 0 0 0 0 0 0 5.6601 9.5557 -0.8566 H 0 0 0 0 0 0 -3.5885 3.0163 0.6713 H 0 0 0 0 0 0 -4.7721 2.8688 2.7941 H 0 0 0 0 0 0 -1.8217 0.0774 4.2600 H 0 0 0 0 0 0 -0.6253 0.2138 2.1282 H 0 0 0 0 0 0 -5.9671 1.7659 4.5062 H 0 0 0 0 0 0 -5.5150 1.8240 6.2056 H 0 0 0 0 0 0 -4.9928 3.1178 5.1335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03579609 > 2_S_8_3_19_1 > 38.1376 > 9.95628e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03579609-1413 $$$$ ZINC03579647 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0975 1.0567 0.0350 C 0 0 0 0 0 0 -0.7015 1.5727 1.2482 C 0 0 1 0 0 0 -2.0697 0.8953 1.3612 C 0 0 0 0 0 0 -2.9121 0.8944 0.4589 O 0 0 0 0 0 0 -2.1610 0.2992 2.5674 N 0 0 0 0 0 0 -0.9954 0.3951 3.2297 C 0 0 0 0 0 0 -0.7408 -0.0653 4.3397 O 0 0 0 0 0 0 -0.1222 1.0676 2.4780 N 0 0 0 0 0 0 -3.2061 -0.4593 3.0553 N 0 0 0 0 0 0 -4.4366 -0.0980 2.9033 C 0 0 0 0 0 0 -5.5865 -0.8831 3.4010 C 0 0 0 0 0 0 -6.8695 -0.4461 3.0064 C 0 0 0 0 0 0 -8.0240 -1.1290 3.4264 C 0 0 0 0 0 0 -7.9109 -2.2613 4.2509 C 0 0 0 0 0 0 -6.6380 -2.7219 4.6665 C 0 0 0 0 0 0 -5.4791 -2.0295 4.2406 C 0 0 0 0 0 0 -4.2658 -2.4961 4.6703 O 0 0 0 0 0 0 -6.4558 -3.8239 5.4777 O 0 0 0 0 0 0 -7.5984 -4.5372 5.9237 C 0 0 0 0 0 0 -0.8595 3.1033 1.2314 C 0 0 0 0 0 0 -1.4807 3.7367 0.1304 C 0 0 0 0 0 0 -1.6319 5.1360 0.0875 C 0 0 0 0 0 0 -1.1582 5.9409 1.1510 C 0 0 0 0 0 0 -0.5359 5.3132 2.2461 C 0 0 0 0 0 0 -0.3845 3.9141 2.2905 C 0 0 0 0 0 0 -1.2630 7.3136 1.1943 O 0 0 0 0 0 0 -1.8886 7.9719 0.1027 C 0 0 0 0 0 0 0.1986 -0.0294 0.0523 H 0 0 0 0 0 0 1.1001 1.4840 0.0140 H 0 0 0 0 0 0 -0.3892 1.3161 -0.9058 H 0 0 0 0 0 0 0.8199 1.2626 2.7732 H 0 0 0 0 0 0 -4.6643 0.8336 2.3826 H 0 0 0 0 0 0 -6.9797 0.4200 2.3692 H 0 0 0 0 0 0 -8.9995 -0.7848 3.1143 H 0 0 0 0 0 0 -8.8184 -2.7604 4.5531 H 0 0 0 0 0 0 -3.5478 -1.9671 4.3467 H 0 0 0 0 0 0 -7.2783 -5.3702 6.5494 H 0 0 0 0 0 0 -8.2528 -3.9058 6.5259 H 0 0 0 0 0 0 -8.1616 -4.9518 5.0867 H 0 0 0 0 0 0 -1.8588 3.1469 -0.6928 H 0 0 0 0 0 0 -2.1177 5.5667 -0.7744 H 0 0 0 0 0 0 -0.1699 5.9173 3.0635 H 0 0 0 0 0 0 0.1004 3.4855 3.1546 H 0 0 0 0 0 0 -1.3487 7.7993 -0.8293 H 0 0 0 0 0 0 -2.9250 7.6524 -0.0145 H 0 0 0 0 0 0 -1.8941 9.0463 0.2859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579647 > 2_R_8_3_20_1 > 42.2926 > 0.000106634 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579647-1414 $$$$ ZINC03579649 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.2374 2.0164 1.3621 C 0 0 0 0 0 0 -1.3099 2.1471 0.1377 C 0 0 2 0 0 0 -0.0626 1.2694 0.2695 C 0 0 0 0 0 0 -0.0978 0.0498 0.4573 O 0 0 0 0 0 0 1.0314 2.0526 0.1783 N 0 0 0 0 0 0 0.6791 3.3481 0.1137 C 0 0 0 0 0 0 1.4363 4.3133 0.0507 O 0 0 0 0 0 0 -0.6514 3.4391 0.1468 N 0 0 0 0 0 0 2.3529 1.6706 0.2928 N 0 0 0 0 0 0 2.8049 0.6066 -0.2831 C 0 0 0 0 0 0 4.2091 0.1552 -0.1802 C 0 0 0 0 0 0 4.5070 -1.1145 -0.7205 C 0 0 0 0 0 0 5.8130 -1.6314 -0.6681 C 0 0 0 0 0 0 6.8429 -0.8824 -0.0741 C 0 0 0 0 0 0 6.5762 0.3960 0.4734 C 0 0 0 0 0 0 5.2589 0.9113 0.4171 C 0 0 0 0 0 0 5.0396 2.1548 0.9463 O 0 0 0 0 0 0 7.5406 1.1848 1.0677 O 0 0 0 0 0 0 8.8713 0.6972 1.1367 C 0 0 0 0 0 0 -2.0428 1.8448 -1.1812 C 0 0 0 0 0 0 -2.6678 0.5906 -1.3699 C 0 0 0 0 0 0 -3.3502 0.2911 -2.5646 C 0 0 0 0 0 0 -3.4274 1.2478 -3.6048 C 0 0 0 0 0 0 -2.8097 2.4984 -3.4178 C 0 0 0 0 0 0 -2.1265 2.7989 -2.2240 C 0 0 0 0 0 0 -4.0719 1.0424 -4.8047 O 0 0 0 0 0 0 -4.7019 -0.2118 -5.0199 C 0 0 0 0 0 0 -1.7076 2.2262 2.2923 H 0 0 0 0 0 0 -3.0776 2.7077 1.2945 H 0 0 0 0 0 0 -2.6474 1.0097 1.4493 H 0 0 0 0 0 0 -1.1423 4.3169 0.1087 H 0 0 0 0 0 0 2.1323 -0.0082 -0.8835 H 0 0 0 0 0 0 3.7294 -1.7095 -1.1786 H 0 0 0 0 0 0 6.0258 -2.6060 -1.0833 H 0 0 0 0 0 0 7.8326 -1.3112 -0.0514 H 0 0 0 0 0 0 4.1344 2.4240 0.8555 H 0 0 0 0 0 0 9.4988 1.4387 1.6311 H 0 0 0 0 0 0 8.9291 -0.2235 1.7186 H 0 0 0 0 0 0 9.2855 0.5261 0.1423 H 0 0 0 0 0 0 -2.6189 -0.1623 -0.5958 H 0 0 0 0 0 0 -3.8051 -0.6829 -2.6576 H 0 0 0 0 0 0 -2.8624 3.2368 -4.2047 H 0 0 0 0 0 0 -1.6711 3.7736 -2.1340 H 0 0 0 0 0 0 -5.4898 -0.3930 -4.2875 H 0 0 0 0 0 0 -5.1628 -0.2180 -6.0076 H 0 0 0 0 0 0 -3.9817 -1.0305 -4.9873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579649 > 2_S_8_3_20_1 > 42.2926 > 8.70782e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579649-1415 $$$$ ZINC03579694 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.2185 1.1317 0.0530 C 0 0 0 0 0 0 -0.6444 1.5714 1.2523 C 0 0 1 0 0 0 -1.9808 0.8261 1.2987 C 0 0 0 0 0 0 -2.7891 0.8072 0.3661 O 0 0 0 0 0 0 -2.0840 0.1929 2.4850 N 0 0 0 0 0 0 -0.9468 0.3240 3.1891 C 0 0 0 0 0 0 -0.7073 -0.1578 4.2936 O 0 0 0 0 0 0 -0.0821 1.0578 2.4865 N 0 0 0 0 0 0 -3.1081 -0.6244 2.9195 N 0 0 0 0 0 0 -4.3491 -0.3232 2.7262 C 0 0 0 0 0 0 -5.4702 -1.1747 3.1753 C 0 0 0 0 0 0 -6.7666 -0.8013 2.7565 C 0 0 0 0 0 0 -7.9068 -1.5413 3.1248 C 0 0 0 0 0 0 -7.7436 -2.6879 3.9371 C 0 0 0 0 0 0 -6.4608 -3.0726 4.3658 C 0 0 0 0 0 0 -5.3257 -2.3283 3.9951 C 0 0 0 0 0 0 -4.1151 -2.7578 4.4597 O 0 0 0 0 0 0 -9.1206 -1.0868 2.6587 O 0 0 0 0 0 0 -10.2886 -1.8154 3.0085 C 0 0 0 0 0 0 -0.8759 3.0925 1.2739 C 0 0 0 0 0 0 -1.4975 3.7275 0.1740 C 0 0 0 0 0 0 -1.7154 5.1186 0.1660 C 0 0 0 0 0 0 -1.3096 5.9138 1.2644 C 0 0 0 0 0 0 -0.6864 5.2848 2.3582 C 0 0 0 0 0 0 -0.4687 3.8938 2.3679 C 0 0 0 0 0 0 -1.4820 7.2781 1.3431 O 0 0 0 0 0 0 -2.1167 7.9362 0.2567 C 0 0 0 0 0 0 0.3709 0.0515 0.0415 H 0 0 0 0 0 0 1.1996 1.6061 0.0795 H 0 0 0 0 0 0 -0.2487 1.3975 -0.8958 H 0 0 0 0 0 0 0.8394 1.2883 2.8189 H 0 0 0 0 0 0 -4.6076 0.6023 2.2090 H 0 0 0 0 0 0 -6.9034 0.0706 2.1331 H 0 0 0 0 0 0 -8.5837 -3.2897 4.2477 H 0 0 0 0 0 0 -6.3445 -3.9475 4.9888 H 0 0 0 0 0 0 -3.4068 -2.1910 4.1749 H 0 0 0 0 0 0 -10.4381 -1.8345 4.0889 H 0 0 0 0 0 0 -11.1595 -1.3337 2.5643 H 0 0 0 0 0 0 -10.2491 -2.8378 2.6302 H 0 0 0 0 0 0 -1.8245 3.1447 -0.6757 H 0 0 0 0 0 0 -2.1986 5.5506 -0.6967 H 0 0 0 0 0 0 -0.3718 5.8817 3.2020 H 0 0 0 0 0 0 0.0136 3.4639 3.2327 H 0 0 0 0 0 0 -1.5484 7.8194 -0.6670 H 0 0 0 0 0 0 -3.1325 7.5681 0.1061 H 0 0 0 0 0 0 -2.1815 9.0029 0.4706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579694 > 2_R_8_3_20_1 > 34.5518 > 7.46408e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579694-1416 $$$$ ZINC03579696 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.1137 1.1680 -1.2754 C 0 0 0 0 0 0 -1.2283 1.6611 -0.1138 C 0 0 2 0 0 0 -0.6546 3.0545 -0.3842 C 0 0 0 0 0 0 -1.3462 4.0426 -0.6462 O 0 0 0 0 0 0 0.6909 2.9900 -0.3205 N 0 0 0 0 0 0 1.0940 1.7185 -0.1560 C 0 0 0 0 0 0 2.2539 1.3185 -0.0901 O 0 0 0 0 0 0 0.0221 0.9268 -0.0929 N 0 0 0 0 0 0 1.5965 4.0079 -0.5429 N 0 0 0 0 0 0 1.4142 5.1969 -0.0725 C 0 0 0 0 0 0 2.3606 6.3103 -0.2924 C 0 0 0 0 0 0 1.9559 7.5914 0.1442 C 0 0 0 0 0 0 2.7781 8.7234 -0.0161 C 0 0 0 0 0 0 4.0428 8.5674 -0.6303 C 0 0 0 0 0 0 4.4633 7.2990 -1.0682 C 0 0 0 0 0 0 3.6374 6.1717 -0.9043 C 0 0 0 0 0 0 4.1195 4.9719 -1.3445 O 0 0 0 0 0 0 2.2821 9.9227 0.4452 O 0 0 0 0 0 0 3.0858 11.0839 0.2926 C 0 0 0 0 0 0 -1.9721 1.6378 1.2331 C 0 0 0 0 0 0 -3.1649 2.3799 1.3936 C 0 0 0 0 0 0 -3.8679 2.3707 2.6136 C 0 0 0 0 0 0 -3.3932 1.6097 3.7085 C 0 0 0 0 0 0 -2.2088 0.8664 3.5497 C 0 0 0 0 0 0 -1.5044 0.8754 2.3307 C 0 0 0 0 0 0 -4.0138 1.5417 4.9363 O 0 0 0 0 0 0 -5.2058 2.2898 5.1259 C 0 0 0 0 0 0 -2.4458 0.1431 -1.1090 H 0 0 0 0 0 0 -3.0043 1.7865 -1.3911 H 0 0 0 0 0 0 -1.5809 1.1952 -2.2269 H 0 0 0 0 0 0 0.0824 -0.0702 0.0304 H 0 0 0 0 0 0 0.5249 5.4140 0.5215 H 0 0 0 0 0 0 0.9908 7.7235 0.6117 H 0 0 0 0 0 0 4.7112 9.4017 -0.7770 H 0 0 0 0 0 0 5.4319 7.1871 -1.5334 H 0 0 0 0 0 0 3.5058 4.2640 -1.1819 H 0 0 0 0 0 0 2.5562 11.9442 0.7017 H 0 0 0 0 0 0 4.0287 10.9901 0.8332 H 0 0 0 0 0 0 3.2901 11.2923 -0.7584 H 0 0 0 0 0 0 -3.5475 2.9761 0.5771 H 0 0 0 0 0 0 -4.7698 2.9591 2.6829 H 0 0 0 0 0 0 -1.8371 0.2812 4.3783 H 0 0 0 0 0 0 -0.6017 0.2871 2.2644 H 0 0 0 0 0 0 -5.5695 2.1353 6.1417 H 0 0 0 0 0 0 -5.0301 3.3588 4.9979 H 0 0 0 0 0 0 -5.9918 1.9674 4.4418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579696 > 2_S_8_3_20_1 > 34.5518 > 5.72249e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579696-1417 $$$$ ZINC03579721 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1023 1.0808 0.0414 C 0 0 0 0 0 0 -0.7169 1.5660 1.2537 C 0 0 1 0 0 0 -2.0824 0.8783 1.3333 C 0 0 0 0 0 0 -2.9098 0.8863 0.4175 O 0 0 0 0 0 0 -2.1879 0.2593 2.5271 N 0 0 0 0 0 0 -1.0320 0.3477 3.2068 C 0 0 0 0 0 0 -0.7919 -0.1366 4.3102 O 0 0 0 0 0 0 -0.1517 1.0389 2.4810 N 0 0 0 0 0 0 -3.2361 -0.5087 2.9940 N 0 0 0 0 0 0 -4.4690 -0.1750 2.8027 C 0 0 0 0 0 0 -5.6056 -0.9795 3.2933 C 0 0 0 0 0 0 -6.9004 -0.6038 2.8651 C 0 0 0 0 0 0 -8.0403 -1.3190 3.2854 C 0 0 0 0 0 0 -7.9007 -2.4235 4.1454 C 0 0 0 0 0 0 -6.6193 -2.8015 4.5789 C 0 0 0 0 0 0 -5.4757 -2.0962 4.1663 C 0 0 0 0 0 0 -4.2754 -2.5417 4.6559 O 0 0 0 0 0 0 -6.4369 -3.8580 5.4135 O 0 0 0 0 0 0 -0.8845 3.0956 1.2668 C 0 0 0 0 0 0 -1.4970 3.7478 0.1719 C 0 0 0 0 0 0 -1.6569 5.1467 0.1562 C 0 0 0 0 0 0 -1.2008 5.9323 1.2416 C 0 0 0 0 0 0 -0.5870 5.2859 2.3306 C 0 0 0 0 0 0 -0.4269 3.8872 2.3478 C 0 0 0 0 0 0 -1.3151 7.3031 1.3122 O 0 0 0 0 0 0 -1.9328 7.9801 0.2275 C 0 0 0 0 0 0 0.2099 -0.0048 0.0368 H 0 0 0 0 0 0 1.1024 1.5144 0.0437 H 0 0 0 0 0 0 -0.3727 1.3576 -0.9004 H 0 0 0 0 0 0 0.7855 1.2328 2.7924 H 0 0 0 0 0 0 -4.7074 0.7400 2.2582 H 0 0 0 0 0 0 -7.0311 0.2395 2.2016 H 0 0 0 0 0 0 -9.0228 -1.0218 2.9478 H 0 0 0 0 0 0 -8.7682 -2.9778 4.4733 H 0 0 0 0 0 0 -3.5564 -2.0061 4.3375 H 0 0 0 0 0 0 -5.4971 -3.9004 5.5576 H 0 0 0 0 0 0 -1.8615 3.1731 -0.6680 H 0 0 0 0 0 0 -2.1354 5.5923 -0.7023 H 0 0 0 0 0 0 -0.2342 5.8754 3.1644 H 0 0 0 0 0 0 0.0512 3.4441 3.2083 H 0 0 0 0 0 0 -2.9656 7.6564 0.0919 H 0 0 0 0 0 0 -1.9476 9.0503 0.4331 H 0 0 0 0 0 0 -1.3813 7.8307 -0.7016 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03579721 > 2_R_8_3_19_1 > 23.5141 > 9.56286e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03579721-1418 $$$$ ZINC03579723 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.2828 1.9777 1.3558 C 0 0 0 0 0 0 -1.3140 2.1172 0.1649 C 0 0 2 0 0 0 -0.0819 1.2223 0.3223 C 0 0 0 0 0 0 -0.1374 0.0013 0.4941 O 0 0 0 0 0 0 1.0237 1.9935 0.2765 N 0 0 0 0 0 0 0.6886 3.2938 0.2233 C 0 0 0 0 0 0 1.4609 4.2493 0.2028 O 0 0 0 0 0 0 -0.6411 3.4010 0.2170 N 0 0 0 0 0 0 2.3393 1.5984 0.4170 N 0 0 0 0 0 0 2.7933 0.5198 -0.1291 C 0 0 0 0 0 0 4.1956 0.0780 0.0064 C 0 0 0 0 0 0 4.5226 -1.2071 -0.4860 C 0 0 0 0 0 0 5.8377 -1.7067 -0.3951 C 0 0 0 0 0 0 6.8492 -0.9234 0.1901 C 0 0 0 0 0 0 6.5348 0.3555 0.6782 C 0 0 0 0 0 0 5.2272 0.8638 0.5933 C 0 0 0 0 0 0 5.0307 2.1262 1.0901 O 0 0 0 0 0 0 7.4801 1.1489 1.2465 O 0 0 0 0 0 0 -2.0064 1.8455 -1.1821 C 0 0 0 0 0 0 -2.6369 0.6011 -1.4132 C 0 0 0 0 0 0 -3.2828 0.3294 -2.6345 C 0 0 0 0 0 0 -3.3171 1.3049 -3.6595 C 0 0 0 0 0 0 -2.6941 2.5458 -3.4303 C 0 0 0 0 0 0 -2.0474 2.8186 -2.2098 C 0 0 0 0 0 0 -3.9240 1.1270 -4.8831 O 0 0 0 0 0 0 -4.5581 -0.1171 -5.1412 C 0 0 0 0 0 0 -1.7817 2.1653 2.3065 H 0 0 0 0 0 0 -3.1121 2.6804 1.2724 H 0 0 0 0 0 0 -2.7075 0.9749 1.4122 H 0 0 0 0 0 0 -1.1209 4.2849 0.1787 H 0 0 0 0 0 0 2.1304 -0.1099 -0.7248 H 0 0 0 0 0 0 3.7606 -1.8276 -0.9366 H 0 0 0 0 0 0 6.0718 -2.6914 -0.7733 H 0 0 0 0 0 0 7.8602 -1.2973 0.2641 H 0 0 0 0 0 0 4.1249 2.3976 0.9854 H 0 0 0 0 0 0 7.0218 1.9484 1.4844 H 0 0 0 0 0 0 -2.6207 -0.1657 -0.6514 H 0 0 0 0 0 0 -3.7437 -0.6382 -2.7596 H 0 0 0 0 0 0 -2.7146 3.2984 -4.2052 H 0 0 0 0 0 0 -1.5865 3.7871 -2.0878 H 0 0 0 0 0 0 -4.9863 -0.1014 -6.1434 H 0 0 0 0 0 0 -3.8468 -0.9432 -5.0999 H 0 0 0 0 0 0 -5.3711 -0.3035 -4.4384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03579723 > 2_S_8_3_19_1 > 23.5141 > 8.09426e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03579723-1419 $$$$ ZINC03579745 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0162 1.1715 -0.1334 C 0 0 0 0 0 0 -0.7111 1.5655 1.1850 C 0 0 1 0 0 0 0.0848 1.1069 2.4094 C 0 0 0 0 0 0 0.4197 -0.0640 2.6113 O 0 0 0 0 0 0 0.3673 2.1825 3.1711 N 0 0 0 0 0 0 -0.0370 3.3113 2.5631 C 0 0 0 0 0 0 0.0916 4.4617 2.9759 O 0 0 0 0 0 0 -0.6043 2.9961 1.3971 N 0 0 0 0 0 0 1.1083 2.2106 4.3339 N 0 0 0 0 0 0 0.9065 1.3544 5.2787 C 0 0 0 0 0 0 1.6861 1.3658 6.5250 C 0 0 0 0 0 0 2.6752 2.3448 6.7765 C 0 0 0 0 0 0 3.4065 2.3333 7.9814 C 0 0 0 0 0 0 3.1586 1.3381 8.9578 C 0 0 0 0 0 0 2.1721 0.3673 8.6998 C 0 0 0 0 0 0 1.4404 0.3755 7.4985 C 0 0 0 0 0 0 1.9378 -0.5862 9.6422 O 0 0 0 0 0 0 3.8188 1.2421 10.1652 O 0 0 0 0 0 0 4.8180 2.2089 10.4551 C 0 0 0 0 0 0 -2.1574 1.0446 1.2560 C 0 0 0 0 0 0 -2.4138 -0.3424 1.1571 C 0 0 0 0 0 0 -3.7282 -0.8443 1.2128 C 0 0 0 0 0 0 -4.8257 0.0365 1.3652 C 0 0 0 0 0 0 -4.5735 1.4178 1.4589 C 0 0 0 0 0 0 -3.2596 1.9209 1.4045 C 0 0 0 0 0 0 -6.1420 -0.3644 1.4295 O 0 0 0 0 0 0 -6.4224 -1.7544 1.3546 C 0 0 0 0 0 0 0.0267 0.0887 -0.2555 H 0 0 0 0 0 0 1.0107 1.5375 -0.1717 H 0 0 0 0 0 0 -0.5470 1.5778 -0.9945 H 0 0 0 0 0 0 -0.9861 3.6838 0.7699 H 0 0 0 0 0 0 0.1345 0.5902 5.1726 H 0 0 0 0 0 0 2.8792 3.1150 6.0458 H 0 0 0 0 0 0 4.1507 3.0999 8.1306 H 0 0 0 0 0 0 0.6913 -0.3853 7.3321 H 0 0 0 0 0 0 2.5205 -0.4336 10.3743 H 0 0 0 0 0 0 5.2449 2.0030 11.4367 H 0 0 0 0 0 0 5.6308 2.1727 9.7285 H 0 0 0 0 0 0 4.4017 3.2170 10.4822 H 0 0 0 0 0 0 -1.5947 -1.0393 1.0476 H 0 0 0 0 0 0 -3.8662 -1.9118 1.1378 H 0 0 0 0 0 0 -5.4033 2.0998 1.5751 H 0 0 0 0 0 0 -3.1237 2.9890 1.4819 H 0 0 0 0 0 0 -7.4990 -1.9084 1.4268 H 0 0 0 0 0 0 -6.0921 -2.1769 0.4048 H 0 0 0 0 0 0 -5.9557 -2.3000 2.1758 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579745 > 2_R_8_3_20_1 > 27.3782 > 5.94059e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03579745-1420 $$$$ ZINC03579747 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.3088 2.1323 1.3349 C 0 0 0 0 0 0 -1.3515 2.1981 0.1285 C 0 0 2 0 0 0 -0.1277 1.2989 0.3207 C 0 0 0 0 0 0 -0.1951 0.0889 0.5558 O 0 0 0 0 0 0 0.9849 2.0537 0.2238 N 0 0 0 0 0 0 0.6648 3.3538 0.1036 C 0 0 0 0 0 0 1.4410 4.3028 0.0186 O 0 0 0 0 0 0 -0.6642 3.4748 0.1060 N 0 0 0 0 0 0 2.2908 1.6402 0.3844 N 0 0 0 0 0 0 2.7323 0.5732 -0.1925 C 0 0 0 0 0 0 4.1197 0.1142 -0.0332 C 0 0 0 0 0 0 5.0624 0.8415 0.7298 C 0 0 0 0 0 0 6.3871 0.3793 0.8641 C 0 0 0 0 0 0 6.7913 -0.8229 0.2344 C 0 0 0 0 0 0 5.8468 -1.5410 -0.5235 C 0 0 0 0 0 0 4.5239 -1.0829 -0.6597 C 0 0 0 0 0 0 6.2412 -2.6953 -1.1269 O 0 0 0 0 0 0 8.0613 -1.3570 0.3052 O 0 0 0 0 0 0 9.0369 -0.6538 1.0607 C 0 0 0 0 0 0 -2.0628 1.8649 -1.1949 C 0 0 0 0 0 0 -2.7022 0.6143 -1.3570 C 0 0 0 0 0 0 -3.3655 0.2871 -2.5553 C 0 0 0 0 0 0 -3.4090 1.2121 -3.6258 C 0 0 0 0 0 0 -2.7777 2.4595 -3.4650 C 0 0 0 0 0 0 -2.1132 2.7874 -2.2678 C 0 0 0 0 0 0 -4.0330 0.9782 -4.8313 O 0 0 0 0 0 0 -4.6630 -0.2794 -5.0256 C 0 0 0 0 0 0 -1.7946 2.3615 2.2692 H 0 0 0 0 0 0 -3.1302 2.8403 1.2242 H 0 0 0 0 0 0 -2.7448 1.1389 1.4465 H 0 0 0 0 0 0 -1.1339 4.3606 0.0225 H 0 0 0 0 0 0 2.0730 -0.0216 -0.8273 H 0 0 0 0 0 0 4.7759 1.7631 1.2172 H 0 0 0 0 0 0 7.0722 0.9670 1.4550 H 0 0 0 0 0 0 3.8241 -1.6593 -1.2477 H 0 0 0 0 0 0 7.1556 -2.8425 -0.9236 H 0 0 0 0 0 0 8.7470 -0.5727 2.1093 H 0 0 0 0 0 0 9.9821 -1.1952 1.0218 H 0 0 0 0 0 0 9.2122 0.3439 0.6557 H 0 0 0 0 0 0 -2.6789 -0.1148 -0.5593 H 0 0 0 0 0 0 -3.8319 -0.6833 -2.6272 H 0 0 0 0 0 0 -2.8046 3.1737 -4.2750 H 0 0 0 0 0 0 -1.6454 3.7578 -2.1987 H 0 0 0 0 0 0 -3.9473 -1.0994 -4.9527 H 0 0 0 0 0 0 -5.4687 -0.4368 -4.3073 H 0 0 0 0 0 0 -5.1006 -0.3122 -6.0233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03579747 > 2_S_8_3_20_1 > 27.3782 > 6.73525e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03579747-1421 $$$$ ZINC03581231 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.9252 4.5470 -0.3825 C 0 0 0 0 0 0 7.8988 5.1812 0.5641 C 0 0 0 0 0 0 7.1143 4.1727 1.2591 N 0 0 0 0 0 0 7.3477 3.6191 2.4747 C 0 0 0 0 0 0 6.4635 2.7121 2.8848 N 0 0 0 0 0 0 5.5697 2.6686 1.8337 C 0 0 0 0 0 0 5.9485 3.5697 0.7980 C 0 0 0 0 0 0 5.1914 3.6950 -0.3815 C 0 0 0 0 0 0 4.0279 2.9129 -0.5378 C 0 0 0 0 0 0 3.6209 2.0199 0.4864 C 0 0 0 0 0 0 4.4039 1.8989 1.6573 C 0 0 0 0 0 0 2.3935 1.1674 0.3380 C 0 0 0 0 0 0 2.2848 0.0835 0.9112 O 0 0 0 0 0 0 1.4006 1.6882 -0.3825 N 0 0 0 0 0 0 0.1512 1.0476 -0.3635 N 0 0 2 0 0 0 -1.1924 2.0021 0.0946 S 0 0 0 0 0 0 -2.2738 1.0666 0.4343 O 0 0 0 0 0 0 -0.7056 2.9750 1.0827 O 0 0 0 0 0 0 -1.6318 2.8833 -1.4102 C 0 0 0 0 0 0 -2.9044 2.6587 -1.9770 C 0 0 0 0 0 0 -3.2817 3.3331 -3.1555 C 0 0 0 0 0 0 -2.3860 4.2319 -3.7672 C 0 0 0 0 0 0 -1.1143 4.4551 -3.2021 C 0 0 0 0 0 0 -0.7304 3.7835 -2.0239 C 0 0 0 0 0 0 0.5040 4.0134 -1.5114 F 0 0 0 0 0 0 8.5290 4.0038 3.3033 C 0 0 0 0 0 0 9.6292 3.9154 0.1599 H 0 0 0 0 0 0 8.4372 3.9293 -1.1372 H 0 0 0 0 0 0 9.5001 5.3135 -0.9027 H 0 0 0 0 0 0 7.2185 5.8241 0.0042 H 0 0 0 0 0 0 8.3945 5.8235 1.2924 H 0 0 0 0 0 0 5.5077 4.3761 -1.1561 H 0 0 0 0 0 0 3.4588 2.9974 -1.4537 H 0 0 0 0 0 0 4.1110 1.2063 2.4328 H 0 0 0 0 0 0 1.4171 2.6562 -0.6797 H 0 0 0 0 0 0 0.2360 0.2581 0.2839 H 0 0 0 0 0 0 -3.5890 1.9699 -1.5029 H 0 0 0 0 0 0 -4.2579 3.1613 -3.5877 H 0 0 0 0 0 0 -2.6740 4.7511 -4.6706 H 0 0 0 0 0 0 -0.4273 5.1440 -3.6717 H 0 0 0 0 0 0 9.4475 3.8966 2.7270 H 0 0 0 0 0 0 8.4331 5.0368 3.6365 H 0 0 0 0 0 0 8.5984 3.3629 4.1828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 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 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03581231 > -7.94165 > 4.68271e-05 > 1 > 15_R_16_14_36 > 15_R_16_14_36 > ZINC03581231-1422 $$$$ ZINC03599237 3D Structure written by MMmdl. 39 43 0 0 1 0 999 V2000 -0.1132 3.8051 2.5969 C 0 0 0 0 0 0 -1.4413 3.3530 2.7656 C 0 0 0 0 0 0 -2.3291 3.2434 1.6737 C 0 0 0 0 0 0 -1.8115 3.6072 0.4344 C 0 0 0 0 0 0 -0.4872 4.0595 0.2584 C 0 0 0 0 0 0 0.3929 4.1698 1.3298 C 0 0 0 0 0 0 -0.2681 4.3418 -1.0663 N 0 0 0 0 0 0 0.6049 4.6813 -1.4382 H 0 0 0 0 0 0 -1.4251 4.0718 -1.6932 C 0 0 0 0 0 0 -2.3305 3.6400 -0.8090 N 0 0 0 0 0 0 -3.4812 3.3666 -1.4022 C 0 0 0 0 0 0 -3.3019 3.6332 -2.7096 N 0 0 0 0 0 0 -1.9630 4.0903 -2.8849 N 0 0 0 0 0 0 -4.9394 2.7699 -0.6119 S 0 0 0 0 0 0 -6.0408 2.7448 -2.0696 C 0 0 0 0 0 0 -7.4680 2.2721 -1.7901 C 0 0 0 0 0 0 -8.3136 2.3839 -2.6731 O 0 0 0 0 0 0 -7.7035 1.7622 -0.5683 N 0 0 0 0 0 0 -8.9030 1.2439 -0.0071 C 0 0 0 0 0 0 -8.9252 1.0652 1.4019 C 0 0 0 0 0 0 -10.0649 0.5428 2.0541 C 0 0 0 0 0 0 -11.1713 0.2004 1.2635 C 0 0 0 0 0 0 -11.1585 0.3611 -0.1056 C 0 0 0 0 0 0 -10.0399 0.8780 -0.7788 C 0 0 0 0 0 0 -12.3443 -0.0520 -0.6213 O 0 0 0 0 0 0 -13.1140 -0.4754 0.4743 C 0 0 0 0 0 0 -12.3644 -0.3157 1.6516 O 0 0 0 0 0 0 0.5332 3.8741 3.4603 H 0 0 0 0 0 0 -1.7861 3.0849 3.7541 H 0 0 0 0 0 0 -3.3437 2.8982 1.8048 H 0 0 0 0 0 0 1.4100 4.5144 1.2119 H 0 0 0 0 0 0 -6.0903 3.7473 -2.4966 H 0 0 0 0 0 0 -5.6120 2.0955 -2.8337 H 0 0 0 0 0 0 -6.9019 1.8041 0.0441 H 0 0 0 0 0 0 -8.0656 1.3332 1.9985 H 0 0 0 0 0 0 -10.0883 0.4089 3.1252 H 0 0 0 0 0 0 -10.0742 0.9752 -1.8530 H 0 0 0 0 0 0 -13.3815 -1.5252 0.3490 H 0 0 0 0 0 0 -14.0232 0.1240 0.5346 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 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 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03599237 > 24.9012 > 0.000129214 > 1 > ZINC03599237-1423 $$$$ ZINC03599947 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.1130 1.5779 -1.4454 C 0 0 0 0 0 0 -2.5219 1.2642 -2.7913 C 0 0 0 0 0 0 -3.2565 1.0211 -3.9336 C 0 0 0 0 0 0 -2.2905 0.6855 -5.3459 S 0 0 0 0 0 0 -0.8120 0.8643 -4.4241 C 0 0 0 0 0 0 -1.0951 1.1760 -3.0626 C 0 0 0 0 0 0 0.0600 1.3341 -2.2605 C 0 0 0 0 0 0 1.2906 1.1893 -2.7979 N 0 0 0 0 0 0 1.3953 0.8965 -4.0913 C 0 0 0 0 0 0 0.4227 0.7160 -4.9784 N 0 0 0 0 0 0 -0.0616 1.6375 -0.9227 O 0 0 0 0 0 0 1.1353 1.7814 -0.1558 C 0 0 0 0 0 0 0.7706 2.1112 1.2911 C 0 0 0 0 0 0 1.6643 2.3314 2.1054 O 0 0 0 0 0 0 -0.5447 2.1476 1.5672 N 0 0 0 0 0 0 -1.2203 2.4235 2.7855 C 0 0 0 0 0 0 -0.5970 2.3892 4.0557 C 0 0 0 0 0 0 -1.3406 2.6602 5.2212 C 0 0 0 0 0 0 -2.7162 2.9739 5.1377 C 0 0 0 0 0 0 -3.3409 2.9814 3.8733 C 0 0 0 0 0 0 -2.5994 2.7101 2.7071 C 0 0 0 0 0 0 -3.5254 3.2535 6.3701 C 0 0 0 0 0 0 -4.7182 2.9839 6.4419 O 0 0 0 0 0 0 -2.8944 3.8804 7.3542 N 0 0 0 0 0 0 -4.7456 1.0208 -4.0581 C 0 0 0 0 0 0 -2.8186 0.8339 -0.7047 H 0 0 0 0 0 0 -2.7787 2.5521 -1.0879 H 0 0 0 0 0 0 -4.2026 1.5993 -1.4624 H 0 0 0 0 0 0 2.4017 0.7920 -4.4696 H 0 0 0 0 0 0 1.7180 0.8589 -0.1689 H 0 0 0 0 0 0 1.7562 2.5857 -0.5539 H 0 0 0 0 0 0 -1.1216 1.9913 0.7547 H 0 0 0 0 0 0 0.4489 2.1436 4.1637 H 0 0 0 0 0 0 -0.8446 2.6078 6.1789 H 0 0 0 0 0 0 -4.3977 3.1982 3.8005 H 0 0 0 0 0 0 -3.1042 2.7280 1.7524 H 0 0 0 0 0 0 -1.9322 4.1489 7.2384 H 0 0 0 0 0 0 -3.4205 4.1090 8.1811 H 0 0 0 0 0 0 -5.0592 0.7950 -5.0777 H 0 0 0 0 0 0 -5.1897 0.2726 -3.4014 H 0 0 0 0 0 0 -5.1574 1.9946 -3.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 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 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 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 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03599947 > -64.3231 > 0.000120791 > 1 > ZINC03599947-1424 $$$$ ZINC03605510 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.5110 0.8788 -0.5732 C 0 0 0 0 0 0 1.0753 1.3173 -0.3462 C 0 0 0 0 0 0 0.1204 0.3672 0.0726 C 0 0 0 0 0 0 -1.2164 0.7499 0.2894 C 0 0 0 0 0 0 -1.6112 2.0847 0.0874 C 0 0 0 0 0 0 -0.6597 3.0401 -0.3275 C 0 0 0 0 0 0 0.6828 2.6626 -0.5466 C 0 0 0 0 0 0 1.6875 3.7102 -0.9933 C 0 0 0 0 0 0 -3.3007 2.5226 0.3710 S 0 0 0 0 0 0 -3.5924 4.1621 -0.3795 C 0 0 0 0 0 0 -5.0537 4.6183 -0.3878 C 0 0 0 0 0 0 -5.3432 5.6667 -0.9598 O 0 0 0 0 0 0 -5.9349 3.8186 0.2375 N 0 0 0 0 0 0 -7.3399 3.9540 0.3990 C 0 0 0 0 0 0 -8.0399 5.1701 0.2131 C 0 0 0 0 0 0 -9.4343 5.2262 0.4062 C 0 0 0 0 0 0 -10.1533 4.0697 0.7845 C 0 0 0 0 0 0 -9.4499 2.8658 0.9966 C 0 0 0 0 0 0 -8.0559 2.8080 0.8040 C 0 0 0 0 0 0 -11.6369 4.1150 1.0041 C 0 0 0 0 0 0 -12.1989 3.3933 1.8188 O 0 0 0 0 0 0 -12.3197 4.9297 0.2107 N 0 0 0 0 0 0 2.8085 1.0638 -1.6055 H 0 0 0 0 0 0 3.1859 1.4244 0.0865 H 0 0 0 0 0 0 2.6390 -0.1856 -0.3749 H 0 0 0 0 0 0 0.4062 -0.6625 0.2310 H 0 0 0 0 0 0 -1.9406 0.0157 0.6102 H 0 0 0 0 0 0 -0.9457 4.0688 -0.4767 H 0 0 0 0 0 0 2.1187 3.4392 -1.9572 H 0 0 0 0 0 0 1.2232 4.6909 -1.0999 H 0 0 0 0 0 0 2.4939 3.8007 -0.2653 H 0 0 0 0 0 0 -3.0079 4.9108 0.1553 H 0 0 0 0 0 0 -3.2372 4.1474 -1.4102 H 0 0 0 0 0 0 -5.5183 2.9727 0.6018 H 0 0 0 0 0 0 -7.5268 6.0783 -0.0650 H 0 0 0 0 0 0 -9.9402 6.1712 0.2760 H 0 0 0 0 0 0 -9.9864 1.9803 1.3085 H 0 0 0 0 0 0 -7.5440 1.8710 0.9690 H 0 0 0 0 0 0 -11.8360 5.4582 -0.4951 H 0 0 0 0 0 0 -13.3205 4.9577 0.3128 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605510 > -25.7939 > 0.000106714 > 1 > ZINC03605510-1425 $$$$ ZINC03605572 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.3929 -7.1837 -0.8889 C 0 0 0 0 0 0 5.6109 -6.0302 -0.6846 C 0 0 0 0 0 0 6.2206 -4.7962 -0.3761 C 0 0 0 0 0 0 7.6324 -4.7284 -0.2998 C 0 0 0 0 0 0 8.4131 -5.8831 -0.5045 C 0 0 0 0 0 0 7.7981 -7.1243 -0.7853 C 0 0 0 0 0 0 8.6156 -8.3612 -1.0162 C 0 0 0 0 0 0 8.2485 -9.2556 -1.7684 O 0 0 0 0 0 0 9.7270 -8.4685 -0.3001 N 0 0 0 0 0 0 5.3655 -3.6758 -0.1968 N 0 0 0 0 0 0 5.6119 -2.4805 0.3668 C 0 0 0 0 0 0 6.6894 -2.1450 0.8529 O 0 0 0 0 0 0 4.4462 -1.4885 0.4025 C 0 0 0 0 0 0 2.8552 -2.1455 -0.2100 S 0 0 0 0 0 0 1.6282 -0.8826 -0.0407 C 0 0 0 0 0 0 0.2978 -1.1863 -0.3885 C 0 0 0 0 0 0 -0.7086 -0.2097 -0.2625 C 0 0 0 0 0 0 -0.3918 1.0763 0.2135 C 0 0 0 0 0 0 0.9522 1.3936 0.5423 C 0 0 0 0 0 0 1.9530 0.4096 0.4254 C 0 0 0 0 0 0 1.3028 2.6489 0.9851 O 0 0 0 0 0 0 0.3252 3.6541 0.7391 C 0 0 0 0 0 0 -1.0617 3.1313 1.1443 C 0 0 0 0 0 0 -1.3985 2.0054 0.3412 O 0 0 0 0 0 0 5.9130 -8.1232 -1.1261 H 0 0 0 0 0 0 4.5362 -6.1065 -0.7654 H 0 0 0 0 0 0 8.1413 -3.7978 -0.0986 H 0 0 0 0 0 0 9.4886 -5.7991 -0.4592 H 0 0 0 0 0 0 9.9655 -7.7480 0.3598 H 0 0 0 0 0 0 10.2798 -9.3023 -0.4098 H 0 0 0 0 0 0 4.4049 -3.7906 -0.4891 H 0 0 0 0 0 0 4.7265 -0.6180 -0.1910 H 0 0 0 0 0 0 4.3197 -1.1532 1.4323 H 0 0 0 0 0 0 0.0457 -2.1727 -0.7495 H 0 0 0 0 0 0 -1.7291 -0.4482 -0.5231 H 0 0 0 0 0 0 2.9633 0.6747 0.6908 H 0 0 0 0 0 0 0.5800 4.5432 1.3160 H 0 0 0 0 0 0 0.3407 3.9365 -0.3146 H 0 0 0 0 0 0 -1.0786 2.8528 2.1991 H 0 0 0 0 0 0 -1.8164 3.9049 1.0020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 10 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 29 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 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 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03605572 > -17.972 > 8.8112e-05 > 1 > ZINC03605572-1426 $$$$ ZINC03605594 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.4255 2.6103 1.0694 C 0 0 0 0 0 0 -1.2407 2.6944 0.1289 C 0 0 0 0 0 0 -0.9886 1.6544 -0.7871 C 0 0 0 0 0 0 0.1072 1.7387 -1.6664 C 0 0 0 0 0 0 0.9622 2.8608 -1.6378 C 0 0 0 0 0 0 0.7132 3.9045 -0.7149 C 0 0 0 0 0 0 -0.3907 3.8185 0.1600 C 0 0 0 0 0 0 1.7750 5.3210 -0.6648 S 0 0 0 0 0 0 1.7950 5.9105 1.0636 C 0 0 0 0 0 0 2.8916 6.9289 1.3853 C 0 0 0 0 0 0 3.0408 7.2910 2.5502 O 0 0 0 0 0 0 3.6328 7.3578 0.3492 N 0 0 0 0 0 0 4.7145 8.2782 0.3157 C 0 0 0 0 0 0 4.9989 9.1968 1.3544 C 0 0 0 0 0 0 6.0837 10.0884 1.2398 C 0 0 0 0 0 0 6.9044 10.0755 0.0892 C 0 0 0 0 0 0 6.6023 9.1788 -0.9566 C 0 0 0 0 0 0 5.5180 8.2870 -0.8437 C 0 0 0 0 0 0 8.0572 11.0253 -0.0528 C 0 0 0 0 0 0 8.4230 11.4501 -1.1420 O 0 0 0 0 0 0 8.7099 11.3223 1.0631 N 0 0 0 0 0 0 2.1369 2.9262 -2.5980 C 0 0 0 0 0 0 -3.2937 3.0979 0.6252 H 0 0 0 0 0 0 -2.6850 1.5722 1.2796 H 0 0 0 0 0 0 -2.2047 3.0992 2.0187 H 0 0 0 0 0 0 -1.6355 0.7893 -0.8229 H 0 0 0 0 0 0 0.2865 0.9345 -2.3651 H 0 0 0 0 0 0 -0.6000 4.6169 0.8545 H 0 0 0 0 0 0 0.8322 6.3613 1.3033 H 0 0 0 0 0 0 1.9238 5.0535 1.7254 H 0 0 0 0 0 0 3.3968 6.9066 -0.5239 H 0 0 0 0 0 0 4.3902 9.2462 2.2447 H 0 0 0 0 0 0 6.2662 10.7913 2.0388 H 0 0 0 0 0 0 7.2093 9.1762 -1.8513 H 0 0 0 0 0 0 5.3129 7.6079 -1.6586 H 0 0 0 0 0 0 8.4265 10.9029 1.9322 H 0 0 0 0 0 0 9.5076 11.9320 0.9945 H 0 0 0 0 0 0 2.0528 3.8030 -3.2406 H 0 0 0 0 0 0 3.0750 2.9907 -2.0462 H 0 0 0 0 0 0 2.1822 2.0443 -3.2369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 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 9 10 1 0 0 0 9 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 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605594 > -24.572 > 8.41503e-05 > 1 > ZINC03605594-1427 $$$$ ZINC03605629 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.0915 -0.8620 -6.4478 C 0 0 0 0 0 0 0.8838 -0.4255 -5.0123 C 0 0 0 0 0 0 0.5818 -1.3778 -4.0192 C 0 0 0 0 0 0 0.3922 -0.9702 -2.6855 C 0 0 0 0 0 0 0.5012 0.3917 -2.3348 C 0 0 0 0 0 0 0.8132 1.3505 -3.3279 C 0 0 0 0 0 0 1.0016 0.9348 -4.6633 C 0 0 0 0 0 0 0.9462 2.8231 -2.9814 C 0 0 0 0 0 0 0.2604 0.8943 -0.6543 S 0 0 0 0 0 0 -0.9966 -0.2238 0.0564 C 0 0 0 0 0 0 -1.5790 0.2291 1.3978 C 0 0 0 0 0 0 -2.3765 -0.5056 1.9760 O 0 0 0 0 0 0 -1.1590 1.4186 1.8620 N 0 0 0 0 0 0 -1.5008 2.1077 3.0564 C 0 0 0 0 0 0 -2.6449 1.8114 3.8353 C 0 0 0 0 0 0 -2.9241 2.5514 5.0011 C 0 0 0 0 0 0 -2.0648 3.5962 5.4105 C 0 0 0 0 0 0 -0.9408 3.9080 4.6178 C 0 0 0 0 0 0 -0.6604 3.1693 3.4519 C 0 0 0 0 0 0 -2.3536 4.4007 6.6437 C 0 0 0 0 0 0 -2.0348 5.5791 6.7442 O 0 0 0 0 0 0 -2.9083 3.7428 7.6532 N 0 0 0 0 0 0 0.5326 -1.7728 -6.6648 H 0 0 0 0 0 0 0.7564 -0.0900 -7.1411 H 0 0 0 0 0 0 2.1484 -1.0550 -6.6329 H 0 0 0 0 0 0 0.4978 -2.4244 -4.2739 H 0 0 0 0 0 0 0.1727 -1.7163 -1.9382 H 0 0 0 0 0 0 1.2393 1.6627 -5.4257 H 0 0 0 0 0 0 1.7368 2.9693 -2.2450 H 0 0 0 0 0 0 1.1898 3.4214 -3.8592 H 0 0 0 0 0 0 0.0120 3.2010 -2.5652 H 0 0 0 0 0 0 -1.8192 -0.3249 -0.6521 H 0 0 0 0 0 0 -0.5632 -1.2147 0.1905 H 0 0 0 0 0 0 -0.4577 1.8507 1.2762 H 0 0 0 0 0 0 -3.3321 1.0287 3.5510 H 0 0 0 0 0 0 -3.8139 2.3167 5.5661 H 0 0 0 0 0 0 -0.2892 4.7202 4.9091 H 0 0 0 0 0 0 0.2106 3.4269 2.8668 H 0 0 0 0 0 0 -3.0950 2.7586 7.5632 H 0 0 0 0 0 0 -3.0845 4.2483 8.5053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 M END > ZINC03605629 > -26.6709 > 0.000105532 > 1 > ZINC03605629-1428 $$$$ ZINC03605753 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 8.1237 10.7314 0.8863 C 0 0 0 0 0 0 6.9434 9.8230 0.6108 C 0 0 0 0 0 0 6.5698 9.5312 -0.7164 C 0 0 0 0 0 0 5.4719 8.6878 -0.9703 C 0 0 0 0 0 0 4.7450 8.1228 0.0984 C 0 0 0 0 0 0 5.1073 8.4291 1.4311 C 0 0 0 0 0 0 6.2090 9.2737 1.6814 C 0 0 0 0 0 0 4.3200 7.8521 2.5921 C 0 0 0 0 0 0 3.6593 7.3178 -0.1646 O 0 0 0 0 0 0 3.8376 5.9738 -0.1738 C 0 0 0 0 0 0 5.0508 5.4802 -0.4271 N 0 0 0 0 0 0 5.0535 4.1688 -0.4206 C 0 0 0 0 0 0 4.0556 3.3419 -0.1967 N 0 0 0 0 0 0 2.9215 3.9897 0.0253 C 0 0 0 0 0 0 2.7205 5.2903 0.0511 N 0 0 0 0 0 0 1.7795 3.2568 0.2602 N 0 0 0 0 0 0 1.4590 1.9488 0.2176 C 0 0 0 0 0 0 0.1946 1.5760 -0.2865 C 0 0 0 0 0 0 -0.1855 0.2200 -0.3297 C 0 0 0 0 0 0 0.6936 -0.7773 0.1387 C 0 0 0 0 0 0 1.9531 -0.4104 0.6535 C 0 0 0 0 0 0 2.3320 0.9457 0.6961 C 0 0 0 0 0 0 0.3018 -2.1774 0.0938 C 0 0 0 0 0 0 -0.0102 -3.2907 0.0582 N 0 0 0 0 0 0 6.2567 3.5875 -0.6721 N 0 0 0 0 0 0 7.7887 11.7645 0.9810 H 0 0 0 0 0 0 8.6261 10.4461 1.8110 H 0 0 0 0 0 0 8.8537 10.6791 0.0780 H 0 0 0 0 0 0 7.1215 9.9511 -1.5448 H 0 0 0 0 0 0 5.1904 8.4644 -1.9887 H 0 0 0 0 0 0 6.4914 9.5040 2.6985 H 0 0 0 0 0 0 4.5635 6.7977 2.7242 H 0 0 0 0 0 0 4.5441 8.3742 3.5224 H 0 0 0 0 0 0 3.2482 7.9379 2.4097 H 0 0 0 0 0 0 0.9866 3.8750 0.3049 H 0 0 0 0 0 0 -0.4936 2.3243 -0.6528 H 0 0 0 0 0 0 -1.1542 -0.0523 -0.7244 H 0 0 0 0 0 0 2.6338 -1.1664 1.0183 H 0 0 0 0 0 0 3.2996 1.2070 1.0996 H 0 0 0 0 0 0 6.3485 2.6062 -0.4708 H 0 0 0 0 0 0 7.0704 4.1787 -0.6334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 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 23 24 3 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03605753 > -185.582 > 6.607e-05 > 1 > ZINC03605753-1429 $$$$ ZINC03609966 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.2392 8.9220 -5.3528 C 0 0 0 0 0 0 -5.6963 9.7027 -4.2981 O 0 0 0 0 0 0 -5.7078 9.1758 -3.0270 C 0 0 0 0 0 0 -6.2261 7.8965 -2.6943 C 0 0 0 0 0 0 -6.1988 7.4269 -1.3622 C 0 0 0 0 0 0 -5.6551 8.2180 -0.3264 C 0 0 0 0 0 0 -5.1464 9.4895 -0.6895 C 0 0 0 0 0 0 -5.1629 9.9753 -2.0049 C 0 0 0 0 0 0 -4.6509 10.1198 0.4328 O 0 0 0 0 0 0 -4.8515 9.2661 1.4836 C 0 0 0 0 0 0 -5.4436 8.0873 1.0900 C 0 0 0 0 0 0 -5.8075 6.9175 1.9702 C 0 0 0 0 0 0 -5.0910 5.6284 1.5488 C 0 0 0 0 0 0 -5.6541 4.5498 1.7165 O 0 0 0 0 0 0 -3.8709 5.7764 1.0049 N 0 0 0 0 0 0 -2.9823 4.7918 0.4990 C 0 0 0 0 0 0 -2.0015 5.2139 -0.4224 C 0 0 0 0 0 0 -1.0763 4.2934 -0.9520 C 0 0 0 0 0 0 -1.1174 2.9360 -0.5708 C 0 0 0 0 0 0 -2.0810 2.5176 0.3750 C 0 0 0 0 0 0 -3.0073 3.4369 0.9056 C 0 0 0 0 0 0 -0.1169 1.9722 -1.1376 C 0 0 0 0 0 0 1.0093 2.3206 -1.4701 O 0 0 0 0 0 0 -0.5453 0.7316 -1.3298 N 0 0 0 0 0 0 -6.1570 9.4749 -6.2885 H 0 0 0 0 0 0 -5.6953 7.9844 -5.4751 H 0 0 0 0 0 0 -7.2962 8.7092 -5.1875 H 0 0 0 0 0 0 -6.6520 7.2508 -3.4480 H 0 0 0 0 0 0 -6.5944 6.4491 -1.1293 H 0 0 0 0 0 0 -4.7617 10.9511 -2.2281 H 0 0 0 0 0 0 -4.5182 9.6396 2.4428 H 0 0 0 0 0 0 -6.8836 6.7423 1.9361 H 0 0 0 0 0 0 -5.5620 7.1184 3.0133 H 0 0 0 0 0 0 -3.6067 6.7387 0.8590 H 0 0 0 0 0 0 -1.9510 6.2462 -0.7375 H 0 0 0 0 0 0 -0.3289 4.6286 -1.6579 H 0 0 0 0 0 0 -2.1101 1.4934 0.7157 H 0 0 0 0 0 0 -3.7222 3.0847 1.6346 H 0 0 0 0 0 0 0.0939 0.0704 -1.7385 H 0 0 0 0 0 0 -1.4974 0.4938 -1.1100 H 0 0 0 0 0 0 1 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03609966 > -27.1497 > 0.000109035 > 1 > ZINC03609966-1430 $$$$ ZINC03611421 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.1839 5.8961 -1.2014 C 0 0 0 0 0 0 2.7725 5.4424 -0.8448 C 0 0 0 0 0 0 1.8639 6.2699 -0.8760 O 0 0 0 0 0 0 2.5754 4.0108 -0.4777 C 0 0 0 0 0 0 3.6652 3.1198 -0.3332 C 0 0 0 0 0 0 3.4430 1.7793 0.0340 C 0 0 0 0 0 0 2.1340 1.3145 0.2559 C 0 0 0 0 0 0 1.0335 2.1825 0.1018 C 0 0 0 0 0 0 1.2639 3.5334 -0.2523 C 0 0 0 0 0 0 -0.2594 1.6545 0.3626 N 0 0 0 0 0 0 -1.4450 2.0657 -0.1181 C 0 0 0 0 0 0 -1.5933 2.9891 -0.9138 O 0 0 0 0 0 0 -2.6740 1.2978 0.3609 C 0 0 0 0 0 0 -3.6193 0.9500 -0.8042 C 0 0 0 0 0 0 -4.8560 0.2216 -0.3307 C 0 0 0 0 0 0 -5.8451 1.0960 0.1215 N 0 0 0 0 0 0 -5.6965 2.0904 0.0866 H 0 0 0 0 0 0 -7.0177 0.6706 0.6125 C 0 0 0 0 0 0 -7.8821 1.4471 1.0136 O 0 0 0 0 0 0 -7.1986 -0.8211 0.6417 C 0 0 0 0 0 0 -8.3846 -1.4099 1.1281 C 0 0 0 0 0 0 -8.5189 -2.8119 1.1398 C 0 0 0 0 0 0 -7.4693 -3.6230 0.6659 C 0 0 0 0 0 0 -6.2841 -3.0363 0.1800 C 0 0 0 0 0 0 -6.1383 -1.6341 0.1636 C 0 0 0 0 0 0 -4.9448 -1.0731 -0.3249 N 0 0 0 0 0 0 4.5829 5.2920 -2.0155 H 0 0 0 0 0 0 4.1713 6.9378 -1.5215 H 0 0 0 0 0 0 4.8399 5.8106 -0.3359 H 0 0 0 0 0 0 4.6821 3.4472 -0.4927 H 0 0 0 0 0 0 4.2799 1.1052 0.1470 H 0 0 0 0 0 0 1.9850 0.2819 0.5361 H 0 0 0 0 0 0 0.4368 4.2231 -0.3501 H 0 0 0 0 0 0 -0.2835 0.8263 0.9348 H 0 0 0 0 0 0 -2.3720 0.3852 0.8770 H 0 0 0 0 0 0 -3.1876 1.9194 1.0953 H 0 0 0 0 0 0 -3.9154 1.8555 -1.3372 H 0 0 0 0 0 0 -3.1013 0.3301 -1.5378 H 0 0 0 0 0 0 -9.1892 -0.7853 1.4906 H 0 0 0 0 0 0 -9.4272 -3.2641 1.5114 H 0 0 0 0 0 0 -7.5729 -4.6982 0.6740 H 0 0 0 0 0 0 -5.4850 -3.6670 -0.1822 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03611421 > -26.2247 > 0.000118172 > 1 > ZINC03611421-1431 $$$$ ZINC03611421 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.1304 5.3028 -2.1613 C 0 0 0 0 0 0 2.7570 4.6644 -1.9841 C 0 0 0 0 0 0 1.9037 4.8589 -2.8475 O 0 0 0 0 0 0 2.5287 3.8352 -0.7660 C 0 0 0 0 0 0 3.5061 3.7162 0.2504 C 0 0 0 0 0 0 3.2494 2.9390 1.3954 C 0 0 0 0 0 0 2.0195 2.2707 1.5350 C 0 0 0 0 0 0 1.0381 2.3640 0.5270 C 0 0 0 0 0 0 1.2961 3.1591 -0.6155 C 0 0 0 0 0 0 -0.1884 1.6801 0.7443 N 0 0 0 0 0 0 -1.0904 1.2595 -0.1585 C 0 0 0 0 0 0 -0.9728 1.3751 -1.3755 O 0 0 0 0 0 0 -2.3269 0.5590 0.3936 C 0 0 0 0 0 0 -3.6087 1.3364 0.0489 C 0 0 0 0 0 0 -4.8519 0.5921 0.4774 C 0 0 0 0 0 0 -5.4788 0.9239 1.5650 N 0 0 0 0 0 0 -4.6643 -0.6504 -1.1985 H 0 0 0 0 0 0 -6.6111 0.1770 1.9191 C 0 0 0 0 0 0 -7.2772 0.4147 2.9262 O 0 0 0 0 0 0 -7.0254 -0.9772 1.0222 C 0 0 0 0 0 0 -8.1493 -1.7816 1.3110 C 0 0 0 0 0 0 -8.4968 -2.8421 0.4498 C 0 0 0 0 0 0 -7.7253 -3.1029 -0.7007 C 0 0 0 0 0 0 -6.6022 -2.3057 -0.9970 C 0 0 0 0 0 0 -6.2565 -1.2461 -0.1343 C 0 0 0 0 0 0 -5.1979 -0.4536 -0.3647 N 0 0 0 0 0 0 4.9082 4.5399 -2.1500 H 0 0 0 0 0 0 4.1779 5.8271 -3.1155 H 0 0 0 0 0 0 4.3204 6.0212 -1.3647 H 0 0 0 0 0 0 4.4586 4.2197 0.1745 H 0 0 0 0 0 0 3.9979 2.8560 2.1702 H 0 0 0 0 0 0 1.8423 1.6793 2.4215 H 0 0 0 0 0 0 0.5486 3.2674 -1.3892 H 0 0 0 0 0 0 -0.3908 1.4416 1.7013 H 0 0 0 0 0 0 -2.3574 -0.4417 -0.0387 H 0 0 0 0 0 0 -2.2477 0.4286 1.4738 H 0 0 0 0 0 0 -3.5903 2.3137 0.5348 H 0 0 0 0 0 0 -3.6615 1.5382 -1.0226 H 0 0 0 0 0 0 -8.7469 -1.5881 2.1905 H 0 0 0 0 0 0 -9.3580 -3.4557 0.6729 H 0 0 0 0 0 0 -7.9972 -3.9166 -1.3573 H 0 0 0 0 0 0 -6.0205 -2.5166 -1.8825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03611421 > -16.9202 > 5.90823e-05 > 1 > ZINC03611421-1432 $$$$ ZINC03611421 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.5045 5.0019 -1.9805 C 0 0 0 0 0 0 3.2561 4.1279 -2.0346 C 0 0 0 0 0 0 2.7752 3.8588 -3.1335 O 0 0 0 0 0 0 2.6881 3.6493 -0.7419 C 0 0 0 0 0 0 3.3517 3.8629 0.4897 C 0 0 0 0 0 0 2.7965 3.3790 1.6892 C 0 0 0 0 0 0 1.5745 2.6825 1.6722 C 0 0 0 0 0 0 0.8902 2.4730 0.4574 C 0 0 0 0 0 0 1.4608 2.9477 -0.7477 C 0 0 0 0 0 0 -0.3274 1.7433 0.5080 N 0 0 0 0 0 0 -1.3731 1.7970 -0.3348 C 0 0 0 0 0 0 -1.4414 2.5434 -1.3084 O 0 0 0 0 0 0 -2.5391 0.8711 -0.0087 C 0 0 0 0 0 0 -3.8940 1.5010 -0.3590 C 0 0 0 0 0 0 -5.0299 0.6016 0.0661 C 0 0 0 0 0 0 -5.4422 0.7221 1.3209 N 0 0 0 0 0 0 -7.6423 -0.4469 3.1639 H 0 0 0 0 0 0 -6.4101 -0.1061 1.7313 C 0 0 0 0 0 0 -6.8503 0.0362 3.0133 O 0 0 0 0 0 0 -6.9566 -1.0848 0.8794 C 0 0 0 0 0 0 -7.9723 -1.9853 1.2779 C 0 0 0 0 0 0 -8.4610 -2.9370 0.3622 C 0 0 0 0 0 0 -7.9372 -2.9914 -0.9426 C 0 0 0 0 0 0 -6.9231 -2.0942 -1.3278 C 0 0 0 0 0 0 -6.4206 -1.1341 -0.4301 C 0 0 0 0 0 0 -5.4511 -0.2923 -0.8178 N 0 0 0 0 0 0 5.3481 4.4344 -1.5894 H 0 0 0 0 0 0 4.7591 5.3510 -2.9810 H 0 0 0 0 0 0 4.3321 5.8716 -1.3473 H 0 0 0 0 0 0 4.2931 4.3902 0.5352 H 0 0 0 0 0 0 3.3100 3.5417 2.6259 H 0 0 0 0 0 0 1.1637 2.3202 2.6034 H 0 0 0 0 0 0 0.9649 2.7746 -1.6932 H 0 0 0 0 0 0 -0.4521 1.1553 1.3158 H 0 0 0 0 0 0 -2.4143 -0.0618 -0.5588 H 0 0 0 0 0 0 -2.5266 0.6209 1.0526 H 0 0 0 0 0 0 -4.0025 2.4714 0.1277 H 0 0 0 0 0 0 -3.9638 1.6858 -1.4323 H 0 0 0 0 0 0 -8.3817 -1.9671 2.2756 H 0 0 0 0 0 0 -9.2379 -3.6299 0.6591 H 0 0 0 0 0 0 -8.3099 -3.7209 -1.6473 H 0 0 0 0 0 0 -6.5124 -2.1275 -2.3251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 M END > ZINC03611421 > -115.843 > 0.000135222 > 1 > ZINC03611421-1433 $$$$ ZINC03612561 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 5.3317 0.0183 2.9484 C 0 0 0 0 0 0 4.2104 0.1887 2.0373 N 0 0 0 0 0 0 3.0087 -0.4606 2.2091 C 0 0 0 0 0 0 2.7232 -1.2419 3.1137 O 0 0 0 0 0 0 2.1942 -0.1028 1.2227 O 0 0 0 0 0 0 0.8749 -0.6309 1.1997 C 0 0 0 0 0 0 0.0621 -0.0954 -0.0060 C 0 0 0 0 0 0 0.7230 -0.6440 -1.2960 C 0 0 0 0 0 0 0.6071 -2.0586 -1.3876 O 0 0 0 0 0 0 1.1617 -2.6773 -2.4201 C 0 0 0 0 0 0 1.8027 -2.1437 -3.3168 O 0 0 0 0 0 0 0.9013 -4.0126 -2.3187 N 0 0 0 0 0 0 0.0869 1.4473 0.0566 C 0 0 0 0 0 0 -0.6303 2.1077 1.0837 C 0 0 0 0 0 0 -0.6255 3.5118 1.1832 C 0 0 0 0 0 0 0.1017 4.2802 0.2567 C 0 0 0 0 0 0 0.8234 3.6409 -0.7673 C 0 0 0 0 0 0 0.8186 2.2361 -0.8676 C 0 0 0 0 0 0 -1.4055 -0.5758 0.0153 C 0 0 0 0 0 0 -1.8769 -1.5478 0.9345 C 0 0 0 0 0 0 -3.2224 -1.9637 0.9133 C 0 0 0 0 0 0 -4.1170 -1.4193 -0.0257 C 0 0 0 0 0 0 -3.6639 -0.4577 -0.9462 C 0 0 0 0 0 0 -2.3192 -0.0420 -0.9255 C 0 0 0 0 0 0 5.0562 0.3238 3.9590 H 0 0 0 0 0 0 5.6458 -1.0261 2.9811 H 0 0 0 0 0 0 6.1797 0.6223 2.6260 H 0 0 0 0 0 0 4.2778 0.8064 1.2433 H 0 0 0 0 0 0 0.3796 -0.3552 2.1320 H 0 0 0 0 0 0 0.9271 -1.7203 1.1735 H 0 0 0 0 0 0 0.2475 -0.2052 -2.1743 H 0 0 0 0 0 0 1.7782 -0.3690 -1.3312 H 0 0 0 0 0 0 0.3448 -4.3273 -1.5419 H 0 0 0 0 0 0 1.2620 -4.6076 -3.0461 H 0 0 0 0 0 0 -1.1978 1.5345 1.8032 H 0 0 0 0 0 0 -1.1814 3.9990 1.9713 H 0 0 0 0 0 0 0.1063 5.3580 0.3321 H 0 0 0 0 0 0 1.3844 4.2303 -1.4783 H 0 0 0 0 0 0 1.3923 1.7908 -1.6662 H 0 0 0 0 0 0 -1.2271 -1.9978 1.6695 H 0 0 0 0 0 0 -3.5694 -2.7038 1.6199 H 0 0 0 0 0 0 -5.1491 -1.7389 -0.0403 H 0 0 0 0 0 0 -4.3478 -0.0367 -1.6690 H 0 0 0 0 0 0 -1.9902 0.7009 -1.6386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03612561 > -41.9984 > 8.10723e-05 > 1 > ZINC03612561-1434 $$$$ ZINC03612639 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 1.2797 4.7721 2.0024 C 0 0 0 0 0 0 0.7704 3.4032 1.6030 C 0 0 0 0 0 0 0.8013 2.3514 2.4541 C 0 0 0 0 0 0 0.2955 1.0484 2.0302 C 0 0 0 0 0 0 0.2880 0.0430 2.7338 O 0 0 0 0 0 0 -0.1818 1.0140 0.7714 N 0 0 0 0 0 0 -0.5428 0.1307 0.4489 H 0 0 0 0 0 0 -0.2020 2.1134 -0.0835 C 0 0 0 0 0 0 0.2559 3.2625 0.3088 N 0 0 0 0 0 0 -0.9294 1.6599 -1.6837 S 0 0 0 0 0 0 -0.8739 3.2379 -2.5944 C 0 0 1 0 0 0 0.0757 3.7244 -2.3676 H 0 0 0 0 0 0 -0.8830 2.9708 -4.1104 C 0 0 0 0 0 0 -2.0050 4.1924 -2.1736 C 0 0 0 0 0 0 -3.0158 4.2858 -2.8681 O 0 0 0 0 0 0 -1.8056 4.8768 -1.0341 N 0 0 0 0 0 0 -2.6480 5.8106 -0.3760 C 0 0 0 0 0 0 -3.6899 6.5203 -1.0176 C 0 0 0 0 0 0 -4.4699 7.4456 -0.2963 C 0 0 0 0 0 0 -4.2204 7.6861 1.0759 C 0 0 0 0 0 0 -3.1710 6.9822 1.7078 C 0 0 0 0 0 0 -2.3909 6.0568 0.9881 C 0 0 0 0 0 0 -5.0289 8.6584 1.8682 C 0 0 0 0 0 0 -4.8310 8.8939 3.0616 O 0 0 0 0 0 0 -5.9959 9.2527 1.1463 O 0 0 0 0 0 0 -6.8445 10.1990 1.7715 C 0 0 0 0 0 0 1.1556 5.4955 1.1956 H 0 0 0 0 0 0 0.7382 5.1404 2.8744 H 0 0 0 0 0 0 2.3399 4.7236 2.2529 H 0 0 0 0 0 0 1.1975 2.4616 3.4531 H 0 0 0 0 0 0 -0.8647 3.9033 -4.6759 H 0 0 0 0 0 0 -0.0153 2.3842 -4.4115 H 0 0 0 0 0 0 -1.7769 2.4219 -4.4100 H 0 0 0 0 0 0 -0.9694 4.6124 -0.5248 H 0 0 0 0 0 0 -3.9070 6.3762 -2.0655 H 0 0 0 0 0 0 -5.2606 7.9680 -0.8151 H 0 0 0 0 0 0 -2.9601 7.1505 2.7548 H 0 0 0 0 0 0 -1.5962 5.5322 1.4987 H 0 0 0 0 0 0 -7.5678 10.5823 1.0522 H 0 0 0 0 0 0 -7.3926 9.7433 2.5972 H 0 0 0 0 0 0 -6.2688 11.0409 2.1586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03612639 > 11_S_10_14_13_12 > -36.1008 > 7.79626e-05 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03612639-1435 $$$$ ZINC03612639 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 0.0875 4.6943 3.0446 C 0 0 0 0 0 0 0.4115 3.7991 1.8686 C 0 0 0 0 0 0 1.6242 3.9142 1.1715 C 0 0 0 0 0 0 1.8024 3.0452 0.0877 C 0 0 0 0 0 0 2.9465 3.0942 -0.6439 O 0 0 0 0 0 0 0.8654 2.1593 -0.2638 N 0 0 0 0 0 0 3.5153 3.7996 -0.3900 H 0 0 0 0 0 0 -0.2311 2.1413 0.4736 C 0 0 0 0 0 0 -0.5250 2.9057 1.5157 N 0 0 0 0 0 0 -1.5266 1.0446 -0.0419 S 0 0 0 0 0 0 -1.8631 1.7512 -1.6888 C 0 0 1 0 0 0 -0.9316 1.6803 -2.2525 H 0 0 0 0 0 0 -2.9274 0.9292 -2.4331 C 0 0 0 0 0 0 -2.2432 3.2413 -1.6688 C 0 0 0 0 0 0 -2.1080 3.9020 -2.6960 O 0 0 0 0 0 0 -2.7280 3.7304 -0.5135 N 0 0 0 0 0 0 -3.0745 5.0615 -0.1638 C 0 0 0 0 0 0 -3.3933 6.0678 -1.1050 C 0 0 0 0 0 0 -3.7327 7.3649 -0.6718 C 0 0 0 0 0 0 -3.7665 7.6802 0.7077 C 0 0 0 0 0 0 -3.4597 6.6666 1.6428 C 0 0 0 0 0 0 -3.1223 5.3697 1.2108 C 0 0 0 0 0 0 -4.1177 9.0447 1.1985 C 0 0 0 0 0 0 -4.1326 9.3545 2.3913 O 0 0 0 0 0 0 -4.4145 9.9027 0.2061 O 0 0 0 0 0 0 -4.7703 11.2360 0.5260 C 0 0 0 0 0 0 -0.3218 5.6410 2.6919 H 0 0 0 0 0 0 -0.6478 4.2265 3.7001 H 0 0 0 0 0 0 0.9820 4.9001 3.6321 H 0 0 0 0 0 0 2.3677 4.6405 1.4635 H 0 0 0 0 0 0 -3.1139 1.3352 -3.4285 H 0 0 0 0 0 0 -2.6049 -0.1046 -2.5556 H 0 0 0 0 0 0 -3.8743 0.9237 -1.8925 H 0 0 0 0 0 0 -2.7146 3.0683 0.2507 H 0 0 0 0 0 0 -3.3893 5.8670 -2.1660 H 0 0 0 0 0 0 -3.9670 8.1115 -1.4167 H 0 0 0 0 0 0 -3.4851 6.8815 2.7020 H 0 0 0 0 0 0 -2.8905 4.6122 1.9464 H 0 0 0 0 0 0 -4.9793 11.7941 -0.3864 H 0 0 0 0 0 0 -5.6627 11.2600 1.1529 H 0 0 0 0 0 0 -3.9594 11.7381 1.0553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03612639 > 11_S_10_14_13_12 > -137.698 > 6.45185e-05 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03612639-1436 $$$$ ZINC03612643 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.4519 -5.4627 0.2002 C 0 0 0 0 0 0 0.9299 -5.9844 0.5339 C 0 0 0 0 0 0 1.1565 -6.7748 1.6088 C 0 0 0 0 0 0 2.5062 -7.2529 1.8975 C 0 0 0 0 0 0 2.8004 -7.9737 2.8460 O 0 0 0 0 0 0 3.4465 -6.8389 1.0268 N 0 0 0 0 0 0 4.3897 -7.1473 1.1998 H 0 0 0 0 0 0 3.1849 -6.0240 -0.0720 C 0 0 0 0 0 0 1.9786 -5.6124 -0.3156 N 0 0 0 0 0 0 4.7142 -5.6855 -0.9897 S 0 0 0 0 0 0 4.1275 -4.5996 -2.3310 C 0 0 2 0 0 0 3.1692 -4.9850 -2.6815 H 0 0 0 0 0 0 5.0959 -4.6692 -3.5255 C 0 0 0 0 0 0 3.9079 -3.1531 -1.8543 C 0 0 0 0 0 0 4.7649 -2.2995 -2.0775 O 0 0 0 0 0 0 2.7583 -2.9162 -1.1995 N 0 0 0 0 0 0 2.2701 -1.7121 -0.6281 C 0 0 0 0 0 0 1.2578 -1.8284 0.3463 C 0 0 0 0 0 0 0.7082 -0.6800 0.9479 C 0 0 0 0 0 0 1.1546 0.6094 0.5818 C 0 0 0 0 0 0 2.1628 0.7245 -0.4047 C 0 0 0 0 0 0 2.7134 -0.4236 -1.0075 C 0 0 0 0 0 0 0.5521 1.8054 1.2403 C 0 0 0 0 0 0 -0.3315 1.7370 2.0965 O 0 0 0 0 0 0 1.0717 2.9665 0.8028 O 0 0 0 0 0 0 0.5951 4.1858 1.3438 C 0 0 0 0 0 0 -0.4359 -4.8282 -0.6869 H 0 0 0 0 0 0 -1.1342 -6.2919 0.0105 H 0 0 0 0 0 0 -0.8481 -4.8761 1.0297 H 0 0 0 0 0 0 0.3466 -7.0601 2.2642 H 0 0 0 0 0 0 6.1022 -4.3618 -3.2374 H 0 0 0 0 0 0 5.1580 -5.6820 -3.9229 H 0 0 0 0 0 0 4.7715 -4.0149 -4.3357 H 0 0 0 0 0 0 2.2055 -3.7441 -1.0058 H 0 0 0 0 0 0 0.8975 -2.8015 0.6478 H 0 0 0 0 0 0 -0.0627 -0.7932 1.6976 H 0 0 0 0 0 0 2.5266 1.6937 -0.7141 H 0 0 0 0 0 0 3.4720 -0.2896 -1.7642 H 0 0 0 0 0 0 1.1170 5.0254 0.8851 H 0 0 0 0 0 0 -0.4729 4.3034 1.1552 H 0 0 0 0 0 0 0.7647 4.2255 2.4206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03612643 > 11_R_10_14_13_12 > -36.1018 > 8.21304e-05 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03612643-1437 $$$$ ZINC03612643 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0902 -4.7231 1.8298 C 0 0 0 0 0 0 0.8280 -5.4788 0.8945 C 0 0 0 0 0 0 0.3245 -6.2328 -0.1769 C 0 0 0 0 0 0 1.2723 -6.8715 -0.9865 C 0 0 0 0 0 0 0.8694 -7.6177 -2.0483 O 0 0 0 0 0 0 2.5836 -6.7633 -0.7518 N 0 0 0 0 0 0 -0.0586 -7.5725 -2.1984 H 0 0 0 0 0 0 2.9346 -6.0312 0.2909 C 0 0 0 0 0 0 2.1448 -5.3760 1.1296 N 0 0 0 0 0 0 4.6725 -5.7923 0.5548 S 0 0 0 0 0 0 5.0858 -4.9419 -1.0043 C 0 0 2 0 0 0 4.8201 -5.6272 -1.8107 H 0 0 0 0 0 0 6.5953 -4.6677 -1.0980 C 0 0 0 0 0 0 4.2831 -3.6534 -1.2506 C 0 0 0 0 0 0 4.1855 -3.2253 -2.3982 O 0 0 0 0 0 0 3.7472 -3.0546 -0.1720 N 0 0 0 0 0 0 2.8938 -1.9236 -0.0903 C 0 0 0 0 0 0 2.1293 -1.7831 1.0856 C 0 0 0 0 0 0 1.2595 -0.6878 1.2479 C 0 0 0 0 0 0 1.1445 0.2959 0.2405 C 0 0 0 0 0 0 1.9245 0.1614 -0.9329 C 0 0 0 0 0 0 2.7937 -0.9353 -1.0969 C 0 0 0 0 0 0 0.2118 1.4428 0.4428 C 0 0 0 0 0 0 -0.4965 1.5740 1.4427 O 0 0 0 0 0 0 0.2215 2.3178 -0.5787 O 0 0 0 0 0 0 -0.6148 3.4597 -0.5209 C 0 0 0 0 0 0 -0.3458 -3.7542 1.4004 H 0 0 0 0 0 0 -1.0108 -5.2802 2.0021 H 0 0 0 0 0 0 0.3889 -4.5541 2.7947 H 0 0 0 0 0 0 -0.7375 -6.3038 -0.3575 H 0 0 0 0 0 0 6.9322 -4.0214 -0.2870 H 0 0 0 0 0 0 7.1633 -5.5963 -1.0451 H 0 0 0 0 0 0 6.8495 -4.1804 -2.0405 H 0 0 0 0 0 0 3.8688 -3.5722 0.6881 H 0 0 0 0 0 0 2.1983 -2.5229 1.8708 H 0 0 0 0 0 0 0.6789 -0.6034 2.1559 H 0 0 0 0 0 0 1.8686 0.8964 -1.7228 H 0 0 0 0 0 0 3.3782 -0.9944 -2.0030 H 0 0 0 0 0 0 -0.4860 4.0608 -1.4208 H 0 0 0 0 0 0 -1.6640 3.1698 -0.4512 H 0 0 0 0 0 0 -0.3668 4.0794 0.3419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03612643 > 11_R_10_14_13_12 > -137.699 > 0.000103469 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03612643-1438 $$$$ ZINC03621269 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.1061 -0.0252 -0.0193 C 0 0 0 0 0 0 0.2344 1.4937 0.1690 C 0 0 0 0 0 0 1.6645 1.9026 0.5573 C 0 0 0 0 0 0 -0.9698 2.0381 1.4501 S 0 0 0 0 0 0 -2.3021 1.5971 1.0142 O 0 0 0 0 0 0 -0.4414 1.6079 2.7528 O 0 0 0 0 0 0 -0.9207 3.8290 1.3985 C 0 0 0 0 0 0 -0.0778 4.5346 2.2795 C 0 0 0 0 0 0 -0.0125 5.9411 2.2074 C 0 0 0 0 0 0 -0.7768 6.6402 1.2440 C 0 0 0 0 0 0 -1.6257 5.9219 0.3701 C 0 0 0 0 0 0 -1.6929 4.5154 0.4419 C 0 0 0 0 0 0 -0.7198 8.1235 1.1683 C 0 0 0 0 0 0 -1.8270 8.7606 1.0779 N 0 0 0 0 0 0 -1.8339 10.2161 0.9605 C 0 0 0 0 0 0 -0.7542 10.8866 1.8346 C 0 0 0 0 0 0 0.5835 10.2320 1.5616 C 0 0 0 0 0 0 0.5844 8.8587 1.2177 C 0 0 0 0 0 0 1.8160 8.2379 0.9043 C 0 0 0 0 0 0 3.0156 8.9700 0.9662 C 0 0 0 0 0 0 3.0047 10.3214 1.3522 C 0 0 0 0 0 0 1.7870 10.9637 1.6366 C 0 0 0 0 0 0 4.1880 10.9874 1.4655 O 0 0 0 0 0 0 4.2012 8.3921 0.6241 O 0 0 0 0 0 0 0.3279 -0.5535 0.9091 H 0 0 0 0 0 0 -0.9089 -0.2975 -0.3120 H 0 0 0 0 0 0 0.7839 -0.3937 -0.7890 H 0 0 0 0 0 0 -0.0595 1.9927 -0.7534 H 0 0 0 0 0 0 2.3859 1.5761 -0.1918 H 0 0 0 0 0 0 1.7588 2.9841 0.6522 H 0 0 0 0 0 0 1.9540 1.4613 1.5122 H 0 0 0 0 0 0 0.5054 3.9922 3.0101 H 0 0 0 0 0 0 0.6219 6.4805 2.8967 H 0 0 0 0 0 0 -2.2290 6.4535 -0.3529 H 0 0 0 0 0 0 -2.3394 3.9591 -0.2219 H 0 0 0 0 0 0 -1.6880 10.4931 -0.0852 H 0 0 0 0 0 0 -2.8156 10.6004 1.2400 H 0 0 0 0 0 0 -0.7069 11.9561 1.6256 H 0 0 0 0 0 0 -0.9955 10.7736 2.8924 H 0 0 0 0 0 0 1.8488 7.2029 0.5986 H 0 0 0 0 0 0 1.7807 12.0070 1.9171 H 0 0 0 0 0 0 4.8565 10.4238 1.8270 H 0 0 0 0 0 0 4.7733 9.0322 0.2251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03621269 > 5.95501 > 6.41968e-05 > 1 > ZINC03621269-1439 $$$$ ZINC03625097 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.1895 1.1968 -2.1495 C 0 0 0 0 0 0 0.5315 1.8876 -0.9635 C 0 0 0 0 0 0 0.3077 1.1405 0.2116 C 0 0 0 0 0 0 -0.2992 1.7644 1.3126 C 0 0 0 0 0 0 -0.6838 3.0514 1.3006 N 0 0 0 0 0 0 -0.4786 3.7684 0.1772 C 0 0 0 0 0 0 0.1477 3.2561 -0.9913 C 0 0 0 0 0 0 0.3495 4.0840 -2.2348 C 0 0 0 0 0 0 -0.0583 3.7124 -3.3289 O 0 0 0 0 0 0 1.0582 5.2021 -2.1203 N 0 0 0 0 0 0 -1.0821 5.4315 0.2999 S 0 0 0 0 0 0 -1.7223 5.6265 1.9969 C 0 0 0 0 0 0 -2.3452 6.9920 2.2758 C 0 0 0 0 0 0 -2.3523 7.4225 3.4264 O 0 0 0 0 0 0 -2.8548 7.6366 1.2113 N 0 0 0 0 0 0 -3.4985 8.9008 1.1241 C 0 0 0 0 0 0 -3.6805 9.4415 -0.1656 C 0 0 0 0 0 0 -4.3207 10.6834 -0.3421 C 0 0 0 0 0 0 -4.7987 11.4089 0.7761 C 0 0 0 0 0 0 -4.6232 10.8622 2.0615 C 0 0 0 0 0 0 -3.9837 9.6208 2.2410 C 0 0 0 0 0 0 -5.4354 12.6278 0.6974 O 0 0 0 0 0 0 -5.6253 13.2033 -0.5866 C 0 0 0 0 0 0 -0.5537 1.0012 2.5937 C 0 0 0 0 0 0 0.4785 1.0936 -2.9700 H 0 0 0 0 0 0 2.0471 1.7675 -2.5065 H 0 0 0 0 0 0 1.5421 0.1995 -1.8865 H 0 0 0 0 0 0 0.5940 0.0999 0.2689 H 0 0 0 0 0 0 1.3989 5.5085 -1.2237 H 0 0 0 0 0 0 1.2137 5.7440 -2.9553 H 0 0 0 0 0 0 -2.4766 4.8625 2.1867 H 0 0 0 0 0 0 -0.9096 5.4538 2.7032 H 0 0 0 0 0 0 -2.6980 7.1530 0.3391 H 0 0 0 0 0 0 -3.3265 8.9092 -1.0362 H 0 0 0 0 0 0 -4.4334 11.0575 -1.3476 H 0 0 0 0 0 0 -4.9867 11.4023 2.9232 H 0 0 0 0 0 0 -3.8850 9.2430 3.2471 H 0 0 0 0 0 0 -6.2441 12.5673 -1.2209 H 0 0 0 0 0 0 -6.1375 14.1595 -0.4797 H 0 0 0 0 0 0 -4.6728 13.3935 -1.0830 H 0 0 0 0 0 0 0.3697 0.9099 3.1651 H 0 0 0 0 0 0 -1.2922 1.5096 3.2147 H 0 0 0 0 0 0 -0.9271 0.0008 2.3753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03625097 > -45.048 > 0.000133061 > 1 > ZINC03625097-1440 $$$$ ZINC03625390 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6077 -10.5405 -0.5376 C 0 0 0 0 0 0 0.6215 -9.0307 -0.6949 C 0 0 0 0 0 0 -0.0117 -8.4459 -1.8103 C 0 0 0 0 0 0 -0.0143 -7.0493 -1.9822 C 0 0 0 0 0 0 0.6261 -6.2140 -1.0375 C 0 0 0 0 0 0 1.2510 -6.8024 0.0822 C 0 0 0 0 0 0 1.2564 -8.2022 0.2595 C 0 0 0 0 0 0 1.9448 -8.7978 1.4748 C 0 0 0 0 0 0 0.6586 -4.7955 -1.1251 N 0 0 0 0 0 0 0.3800 -3.9832 -2.1600 C 0 0 0 0 0 0 0.0319 -4.3618 -3.2749 O 0 0 0 0 0 0 0.5168 -2.4830 -1.9003 C 0 0 0 0 0 0 1.5873 -2.0532 -0.4839 S 0 0 0 0 0 0 1.5068 -0.2904 -0.6017 C 0 0 0 0 0 0 0.6972 0.3942 -1.4021 N 0 0 0 0 0 0 0.9537 1.7241 -1.1045 N 0 0 0 0 0 0 1.8579 1.8367 -0.1760 N 0 0 0 0 0 0 2.2287 0.5721 0.1300 N 0 0 0 0 0 0 3.1584 0.2077 1.1312 C 0 0 0 0 0 0 4.2885 -0.5740 0.7996 C 0 0 0 0 0 0 5.2099 -0.9501 1.7960 C 0 0 0 0 0 0 5.0090 -0.5420 3.1281 C 0 0 0 0 0 0 3.8928 0.2488 3.4618 C 0 0 0 0 0 0 2.9713 0.6341 2.4691 C 0 0 0 0 0 0 1.9097 1.4152 2.8321 O 0 0 0 0 0 0 0.1089 -10.8235 0.3894 H 0 0 0 0 0 0 0.0797 -11.0218 -1.3612 H 0 0 0 0 0 0 1.6249 -10.9320 -0.5196 H 0 0 0 0 0 0 -0.5048 -9.0647 -2.5458 H 0 0 0 0 0 0 -0.5209 -6.6453 -2.8453 H 0 0 0 0 0 0 1.7377 -6.1757 0.8150 H 0 0 0 0 0 0 1.2330 -9.3615 2.0782 H 0 0 0 0 0 0 2.7474 -9.4686 1.1676 H 0 0 0 0 0 0 2.3801 -8.0243 2.1077 H 0 0 0 0 0 0 0.9909 -4.3099 -0.3057 H 0 0 0 0 0 0 -0.4813 -2.0741 -1.7398 H 0 0 0 0 0 0 0.9124 -2.0135 -2.8020 H 0 0 0 0 0 0 4.4509 -0.8909 -0.2206 H 0 0 0 0 0 0 6.0708 -1.5514 1.5390 H 0 0 0 0 0 0 5.7137 -0.8292 3.8956 H 0 0 0 0 0 0 3.7455 0.5681 4.4838 H 0 0 0 0 0 0 1.4879 1.8464 2.0991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 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 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC03625390 > 8.94801 > 7.46711e-05 > 1 > ZINC03625390-1441 $$$$ ZINC03629241 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.4065 0.6762 -0.7596 C 0 0 0 0 0 0 1.1754 1.5706 -0.8097 C 0 0 0 0 0 0 1.2396 2.6444 -1.4015 O 0 0 0 0 0 0 0.0796 1.0903 -0.1971 N 0 0 0 0 0 0 -1.2085 1.6778 -0.0616 C 0 0 0 0 0 0 -1.4630 3.0613 -0.2225 C 0 0 0 0 0 0 -2.7645 3.5705 -0.0507 C 0 0 0 0 0 0 -3.8269 2.7086 0.2884 C 0 0 0 0 0 0 -3.5762 1.3327 0.4614 C 0 0 0 0 0 0 -2.2748 0.8230 0.2911 C 0 0 0 0 0 0 -5.2276 3.2582 0.4745 C 0 0 0 0 0 0 -5.5296 3.5711 1.9459 C 0 0 0 0 0 0 -6.8746 4.0998 2.1277 N 0 0 0 0 0 0 -7.4530 4.4220 3.3023 C 0 0 0 0 0 0 -8.7531 4.9559 3.3646 C 0 0 0 0 0 0 -9.5511 5.1970 2.2250 C 0 0 0 0 0 0 -10.8412 5.7338 2.3795 C 0 0 0 0 0 0 -11.3375 6.0296 3.6625 C 0 0 0 0 0 0 -10.5369 5.7866 4.7912 C 0 0 0 0 0 0 -9.2432 5.2505 4.6588 C 0 0 0 0 0 0 -8.5012 5.0285 5.7522 N 0 0 0 0 0 0 -7.2895 4.5220 5.5694 C 0 0 0 0 0 0 -6.7298 4.2079 4.4089 N 0 0 0 0 0 0 -11.5957 5.9624 1.3033 N 0 0 0 0 0 0 2.2143 -0.2693 -1.2665 H 0 0 0 0 0 0 3.2476 1.1619 -1.2557 H 0 0 0 0 0 0 2.6929 0.4743 0.2724 H 0 0 0 0 0 0 0.1732 0.1639 0.1851 H 0 0 0 0 0 0 -0.6735 3.7551 -0.4694 H 0 0 0 0 0 0 -2.9386 4.6293 -0.1770 H 0 0 0 0 0 0 -4.3813 0.6636 0.7288 H 0 0 0 0 0 0 -2.1074 -0.2348 0.4297 H 0 0 0 0 0 0 -5.3392 4.1568 -0.1339 H 0 0 0 0 0 0 -5.9428 2.5308 0.0881 H 0 0 0 0 0 0 -5.4188 2.6694 2.5504 H 0 0 0 0 0 0 -4.8105 4.2956 2.3314 H 0 0 0 0 0 0 -7.4117 4.2756 1.2965 H 0 0 0 0 0 0 -9.1804 4.9725 1.2382 H 0 0 0 0 0 0 -12.3274 6.4414 3.7921 H 0 0 0 0 0 0 -10.9069 6.0096 5.7790 H 0 0 0 0 0 0 -6.6981 4.3461 6.4558 H 0 0 0 0 0 0 -12.5155 6.3739 1.3774 H 0 0 0 0 0 0 -11.2610 5.7935 0.3658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03629241 > -129.98 > 0.000132108 > 1 > ZINC03629241-1442 $$$$ ZINC03629243 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2831 -12.7806 1.0095 C 0 0 0 0 0 0 3.1714 -11.3233 0.9116 N 0 0 0 0 0 0 2.0966 -10.7309 1.7150 C 0 0 0 0 0 0 3.9538 -10.6385 0.0408 C 0 0 0 0 0 0 4.6907 -11.2032 -0.7678 O 0 0 0 0 0 0 3.9059 -9.1341 0.0533 C 0 0 0 0 0 0 3.7185 -8.4338 -1.1579 C 0 0 0 0 0 0 3.6918 -7.0256 -1.1728 C 0 0 0 0 0 0 3.8718 -6.3015 0.0236 C 0 0 0 0 0 0 4.0854 -6.9946 1.2327 C 0 0 0 0 0 0 4.1113 -8.4028 1.2459 C 0 0 0 0 0 0 3.8408 -4.7858 0.0100 C 0 0 0 0 0 0 2.4373 -4.2402 0.3036 C 0 0 0 0 0 0 2.4026 -2.7842 0.2923 N 0 0 0 0 0 0 1.3263 -2.0100 0.5380 C 0 0 0 0 0 0 1.3980 -0.6060 0.4871 C 0 0 0 0 0 0 2.5802 0.1024 0.1802 C 0 0 0 0 0 0 2.5619 1.5079 0.1513 C 0 0 0 0 0 0 1.3727 2.2076 0.4268 C 0 0 0 0 0 0 0.2007 1.4950 0.7313 C 0 0 0 0 0 0 0.1973 0.0888 0.7653 C 0 0 0 0 0 0 -0.9345 -0.5657 1.0587 N 0 0 0 0 0 0 -0.8809 -1.8905 1.0768 C 0 0 0 0 0 0 0.1838 -2.6430 0.8338 N 0 0 0 0 0 0 3.6783 2.1781 -0.1388 N 0 0 0 0 0 0 4.3279 -13.0970 1.0094 H 0 0 0 0 0 0 2.8324 -13.1663 1.9243 H 0 0 0 0 0 0 2.7900 -13.2532 0.1592 H 0 0 0 0 0 0 1.6312 -9.8797 1.2152 H 0 0 0 0 0 0 1.2987 -11.4498 1.9042 H 0 0 0 0 0 0 2.4797 -10.3972 2.6793 H 0 0 0 0 0 0 3.5921 -8.9830 -2.0806 H 0 0 0 0 0 0 3.5357 -6.5060 -2.1074 H 0 0 0 0 0 0 4.2344 -6.4487 2.1534 H 0 0 0 0 0 0 4.2956 -8.9206 2.1759 H 0 0 0 0 0 0 4.1880 -4.4338 -0.9624 H 0 0 0 0 0 0 4.5535 -4.4138 0.7473 H 0 0 0 0 0 0 2.0939 -4.5947 1.2769 H 0 0 0 0 0 0 1.7266 -4.6163 -0.4341 H 0 0 0 0 0 0 3.2582 -2.3093 0.0628 H 0 0 0 0 0 0 3.4962 -0.4245 -0.0316 H 0 0 0 0 0 0 1.3481 3.2871 0.4075 H 0 0 0 0 0 0 -0.7161 2.0208 0.9439 H 0 0 0 0 0 0 -1.7974 -2.4102 1.3142 H 0 0 0 0 0 0 4.5463 1.7103 -0.3562 H 0 0 0 0 0 0 3.6967 3.1874 -0.1807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 M END > ZINC03629243 > -104.857 > 6.57851e-05 > 1 > ZINC03629243-1443 $$$$ ZINC03633167 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.6081 -0.5635 5.3081 C 0 0 0 0 0 0 -0.0038 0.7934 4.9044 C 0 0 2 0 0 0 1.0850 0.6996 4.9193 H 0 0 0 0 0 0 -0.3820 1.8897 5.8846 C 0 0 0 0 0 0 0.4644 2.4741 6.6368 N 0 0 0 0 0 0 0.0022 3.4734 7.5006 C 0 0 0 0 0 0 0.9167 4.1358 8.3468 C 0 0 0 0 0 0 0.4746 5.1463 9.2263 C 0 0 0 0 0 0 -0.8891 5.4984 9.2621 C 0 0 0 0 0 0 -1.8088 4.8425 8.4208 C 0 0 0 0 0 0 -1.3655 3.8319 7.5413 C 0 0 0 0 0 0 -2.3084 3.1177 6.6372 C 0 0 0 0 0 0 -3.5157 3.3558 6.5907 O 0 0 0 0 0 0 -1.7330 2.1687 5.8487 O 0 0 0 0 0 0 1.3475 5.7724 10.0279 N 0 0 0 0 0 0 -0.4231 1.1668 3.5574 N 0 0 0 0 0 0 0.2470 0.7856 2.4174 C 0 0 0 0 0 0 1.2435 0.0695 2.3611 O 0 0 0 0 0 0 -0.3713 1.3264 1.3706 O 0 0 0 0 0 0 0.1404 1.0845 0.0699 C 0 0 0 0 0 0 -0.6809 1.7783 -0.9996 C 0 0 0 0 0 0 -2.0859 1.6493 -1.0110 C 0 0 0 0 0 0 -2.8473 2.2822 -2.0132 C 0 0 0 0 0 0 -2.2057 3.0423 -3.0102 C 0 0 0 0 0 0 -0.8028 3.1679 -3.0059 C 0 0 0 0 0 0 -0.0413 2.5350 -2.0035 C 0 0 0 0 0 0 -1.6985 -0.5455 5.2920 H 0 0 0 0 0 0 -0.2792 -1.3537 4.6323 H 0 0 0 0 0 0 -0.2944 -0.8475 6.3136 H 0 0 0 0 0 0 1.9607 3.8601 8.3138 H 0 0 0 0 0 0 -1.2414 6.2701 9.9311 H 0 0 0 0 0 0 -2.8539 5.1161 8.4517 H 0 0 0 0 0 0 1.0620 6.5124 10.6524 H 0 0 0 0 0 0 2.3333 5.5538 10.0093 H 0 0 0 0 0 0 -1.2133 1.7786 3.4257 H 0 0 0 0 0 0 0.1431 0.0122 -0.1313 H 0 0 0 0 0 0 1.1750 1.4270 0.0155 H 0 0 0 0 0 0 -2.5807 1.0656 -0.2481 H 0 0 0 0 0 0 -3.9233 2.1841 -2.0172 H 0 0 0 0 0 0 -2.7895 3.5280 -3.7791 H 0 0 0 0 0 0 -0.3107 3.7495 -3.7721 H 0 0 0 0 0 0 1.0346 2.6342 -2.0073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 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 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03633167 > 2_R_16_4_1_3 > -22.2468 > 0.000160847 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03633167-1444 $$$$ ZINC03638858 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2074 -0.0425 0.7510 C 0 0 0 0 0 0 -0.5529 0.7777 1.7688 C 0 0 0 0 0 0 -0.0045 1.0606 3.0288 C 0 0 0 0 0 0 -0.7694 1.8248 3.9269 C 0 0 0 0 0 0 -2.0477 2.2938 3.5466 C 0 0 0 0 0 0 -2.5182 1.9285 2.2536 C 0 0 0 0 0 0 -1.7738 1.1977 1.3944 N 0 0 0 0 0 0 -3.7443 2.2907 1.8219 N 0 0 0 0 0 0 -4.5222 2.0234 0.7523 C 0 0 0 0 0 0 -3.9922 2.0184 -0.5650 C 0 0 0 0 0 0 -4.8200 1.7592 -1.6801 C 0 0 0 0 0 0 -6.1841 1.5148 -1.4475 C 0 0 0 0 0 0 -7.2292 1.2360 -2.3136 C 0 0 0 0 0 0 -8.3375 1.0964 -1.4884 N 0 0 0 0 0 0 -9.2778 0.8871 -1.7958 H 0 0 0 0 0 0 -8.0339 1.2745 -0.1551 N 0 0 0 0 0 0 -6.7105 1.5260 -0.1698 C 0 0 0 0 0 0 -5.9030 1.7811 0.9516 C 0 0 0 0 0 0 -2.8675 3.1050 4.5205 C 0 0 0 0 0 0 -4.0980 3.0508 4.5202 O 0 0 0 0 0 0 -2.1880 3.9231 5.3309 N 0 0 0 0 0 0 -2.7723 4.8078 6.3249 C 0 0 0 0 0 0 -1.8207 4.9044 7.5237 C 0 0 0 0 0 0 -0.5014 5.1449 7.0604 O 0 0 0 0 0 0 -0.0504 -1.0961 0.8549 H 0 0 0 0 0 0 1.2830 0.0685 0.8855 H 0 0 0 0 0 0 -0.0432 0.2738 -0.2620 H 0 0 0 0 0 0 0.9745 0.6987 3.3059 H 0 0 0 0 0 0 -0.3673 2.0432 4.9053 H 0 0 0 0 0 0 -4.2726 2.6450 2.6145 H 0 0 0 0 0 0 -2.9407 2.2123 -0.7214 H 0 0 0 0 0 0 -4.4119 1.7510 -2.6793 H 0 0 0 0 0 0 -7.3063 1.1256 -3.3852 H 0 0 0 0 0 0 -6.3407 1.7832 1.9385 H 0 0 0 0 0 0 -1.1808 3.9795 5.2726 H 0 0 0 0 0 0 -2.9140 5.7892 5.8705 H 0 0 0 0 0 0 -3.7550 4.4601 6.6500 H 0 0 0 0 0 0 -2.1351 5.7052 8.1950 H 0 0 0 0 0 0 -1.8359 3.9762 8.0975 H 0 0 0 0 0 0 0.0636 5.2850 7.8070 H 0 0 0 0 0 0 1 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 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03638858 > -14.334 > 8.64001e-05 > 1 > ZINC03638858-1445 $$$$ ZINC03638858 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2323 -0.0363 0.7558 C 0 0 0 0 0 0 -0.5329 0.7759 1.7763 C 0 0 0 0 0 0 0.0185 1.0678 3.0329 C 0 0 0 0 0 0 -0.7509 1.8241 3.9337 C 0 0 0 0 0 0 -2.0371 2.2766 3.5598 C 0 0 0 0 0 0 -2.5105 1.9036 2.2694 C 0 0 0 0 0 0 -1.7610 1.1800 1.4083 N 0 0 0 0 0 0 -3.7449 2.2520 1.8467 N 0 0 0 0 0 0 -4.5281 2.0045 0.7800 C 0 0 0 0 0 0 -4.0124 1.9878 -0.5352 C 0 0 0 0 0 0 -4.8556 1.7533 -1.6417 C 0 0 0 0 0 0 -6.2399 1.5350 -1.4600 C 0 0 0 0 0 0 -7.3822 1.2723 -2.2854 C 0 0 0 0 0 0 -8.4780 1.1494 -1.5737 N 0 0 0 0 0 0 -8.7724 1.2704 0.4624 H 0 0 0 0 0 0 -8.0933 1.3237 -0.2832 N 0 0 0 0 0 0 -6.7392 1.5645 -0.1301 C 0 0 0 0 0 0 -5.9087 1.8000 0.9799 C 0 0 0 0 0 0 -2.8611 3.0797 4.5371 C 0 0 0 0 0 0 -4.0914 3.0125 4.5427 O 0 0 0 0 0 0 -2.1866 3.9064 5.3429 N 0 0 0 0 0 0 -2.7748 4.7882 6.3369 C 0 0 0 0 0 0 -1.8061 4.9200 7.5188 C 0 0 0 0 0 0 -0.4987 5.1752 7.0305 O 0 0 0 0 0 0 0.0023 -1.0948 0.8742 H 0 0 0 0 0 0 1.3067 0.1027 0.8733 H 0 0 0 0 0 0 -0.0403 0.2627 -0.2568 H 0 0 0 0 0 0 1.0036 0.7187 3.3049 H 0 0 0 0 0 0 -0.3458 2.0493 4.9093 H 0 0 0 0 0 0 -4.2611 2.6189 2.6395 H 0 0 0 0 0 0 -2.9561 2.1521 -0.6964 H 0 0 0 0 0 0 -4.4383 1.7387 -2.6363 H 0 0 0 0 0 0 -7.4295 1.1725 -3.3601 H 0 0 0 0 0 0 -6.3305 1.8108 1.9728 H 0 0 0 0 0 0 -1.1805 3.9760 5.2777 H 0 0 0 0 0 0 -2.9461 5.7611 5.8744 H 0 0 0 0 0 0 -3.7439 4.4215 6.6814 H 0 0 0 0 0 0 -2.1236 5.7257 8.1827 H 0 0 0 0 0 0 -1.7959 4.0007 8.1069 H 0 0 0 0 0 0 0.0753 5.3405 7.7653 H 0 0 0 0 0 0 1 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 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 33 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03638858 > -32.7534 > 0.000134346 > 1 > ZINC03638858-1446 $$$$ ZINC03648322 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 1.2305 -2.1859 -1.2613 C 0 0 0 0 0 0 1.3738 -0.9199 -0.3927 C 0 0 0 0 0 0 2.2751 0.0980 -1.1329 C 0 0 0 0 0 0 2.0418 -1.3011 0.9439 C 0 0 0 0 0 0 -0.0416 -0.3650 -0.0965 C 0 0 0 0 0 0 -0.8485 -1.0752 0.5001 O 0 0 0 0 0 0 -0.3106 0.8901 -0.4970 N 0 0 0 0 0 0 -1.5109 1.6375 -0.3632 C 0 0 0 0 0 0 -1.4078 3.0458 -0.4035 C 0 0 0 0 0 0 -2.5601 3.8494 -0.2944 C 0 0 0 0 0 0 -3.8239 3.2432 -0.1612 C 0 0 0 0 0 0 -3.9429 1.8410 -0.1326 C 0 0 0 0 0 0 -2.7895 1.0389 -0.2387 C 0 0 0 0 0 0 -5.2856 4.2628 0.0145 S 0 0 0 0 0 0 -4.9840 5.5891 -0.5484 O 0 0 0 0 0 0 -6.4402 3.4920 -0.4741 O 0 0 0 0 0 0 -5.4441 4.4360 1.7899 C 0 0 0 0 0 0 -6.1649 3.4731 2.5232 C 0 0 0 0 0 0 -6.2619 3.5917 3.9239 C 0 0 0 0 0 0 -5.6368 4.6693 4.5845 C 0 0 0 0 0 0 -4.9133 5.6290 3.8469 C 0 0 0 0 0 0 -4.8143 5.5119 2.4462 C 0 0 0 0 0 0 -5.7286 4.7803 5.9144 N 0 0 0 0 0 0 0.7477 -1.9640 -2.2139 H 0 0 0 0 0 0 2.2005 -2.6331 -1.4799 H 0 0 0 0 0 0 0.6281 -2.9478 -0.7633 H 0 0 0 0 0 0 2.4360 1.0031 -0.5452 H 0 0 0 0 0 0 3.2595 -0.3283 -1.3301 H 0 0 0 0 0 0 1.8570 0.3850 -2.0990 H 0 0 0 0 0 0 1.4579 -2.0475 1.4855 H 0 0 0 0 0 0 3.0364 -1.7197 0.7889 H 0 0 0 0 0 0 2.1468 -0.4354 1.5992 H 0 0 0 0 0 0 0.4756 1.3730 -0.9000 H 0 0 0 0 0 0 -0.4446 3.5236 -0.5098 H 0 0 0 0 0 0 -2.4834 4.9270 -0.3193 H 0 0 0 0 0 0 -4.9185 1.3862 -0.0374 H 0 0 0 0 0 0 -2.9087 -0.0349 -0.2308 H 0 0 0 0 0 0 -6.6425 2.6525 2.0077 H 0 0 0 0 0 0 -6.8175 2.8505 4.4800 H 0 0 0 0 0 0 -4.4307 6.4579 4.3441 H 0 0 0 0 0 0 -4.2647 6.2436 1.8722 H 0 0 0 0 0 0 -5.3932 5.6022 6.3964 H 0 0 0 0 0 0 -6.3321 4.1721 6.4496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03648322 > 9.84591 > 5.22783e-05 > 1 > ZINC03648322-1447 $$$$ ZINC03653491 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 0.3849 -1.5977 -5.3150 C 0 0 0 0 0 0 1.4238 -1.0810 -6.1173 C 0 0 0 0 0 0 2.7384 -1.1307 -5.6245 C 0 0 0 0 0 0 3.0010 -1.6822 -4.3692 C 0 0 0 0 0 0 4.3461 -1.6618 -3.9988 C 0 0 0 0 0 0 4.7471 -2.1833 -2.7584 C 0 0 0 0 0 0 3.7616 -2.7185 -1.9036 C 0 0 0 0 0 0 2.3964 -2.7307 -2.2840 C 0 0 0 0 0 0 1.9893 -2.2127 -3.5412 C 0 0 0 0 0 0 0.6648 -2.1538 -4.0446 C 0 0 0 0 0 0 1.4777 -3.2224 -1.4365 N 0 0 0 0 0 0 1.1772 -2.6893 0.1676 S 0 0 0 0 0 0 2.2761 -3.2205 0.9865 O 0 0 0 0 0 0 -0.2255 -3.0448 0.4228 O 0 0 0 0 0 0 1.3244 -0.9118 0.0295 C 0 0 0 0 0 0 0.2027 -0.1522 -0.3982 C 0 0 0 0 0 0 0.3041 1.2509 -0.5627 C 0 0 0 0 0 0 1.5532 1.8310 -0.2870 C 0 0 0 0 0 0 2.6391 1.0873 0.1299 C 0 0 0 0 0 0 2.5709 -0.3024 0.3066 C 0 0 0 0 0 0 3.6940 1.9885 0.2958 N 0 0 0 0 0 0 4.6250 1.7440 0.5928 H 0 0 0 0 0 0 3.2824 3.2297 -0.0068 C 0 0 0 0 0 0 3.9639 4.2446 0.0268 O 0 0 0 0 0 0 1.9888 3.1556 -0.3579 N 0 0 0 0 0 0 1.4206 3.9387 -0.6376 H 0 0 0 0 0 0 5.1153 -1.0236 -5.1338 C 0 0 0 0 0 0 4.0607 -0.6750 -6.2000 C 0 0 0 0 0 0 -0.6334 -1.5676 -5.6751 H 0 0 0 0 0 0 1.2133 -0.6556 -7.0879 H 0 0 0 0 0 0 5.7867 -2.1779 -2.4651 H 0 0 0 0 0 0 4.0603 -3.1280 -0.9487 H 0 0 0 0 0 0 -0.1563 -2.5348 -3.4569 H 0 0 0 0 0 0 0.6324 -3.5465 -1.8744 H 0 0 0 0 0 0 -0.7299 -0.6580 -0.6031 H 0 0 0 0 0 0 -0.5387 1.8421 -0.8904 H 0 0 0 0 0 0 3.4203 -0.8902 0.6222 H 0 0 0 0 0 0 5.6338 -0.1325 -4.7788 H 0 0 0 0 0 0 5.8577 -1.7225 -5.5204 H 0 0 0 0 0 0 4.0319 0.3970 -6.3974 H 0 0 0 0 0 0 4.2566 -1.1927 -7.1394 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC03653491 > 4.03262 > 7.94071e-05 > 1 > ZINC03653491-1448 $$$$ ZINC03657382 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.6483 -4.9408 0.0146 C 0 0 0 0 0 0 4.7821 -4.2317 -0.1446 C 0 0 0 0 0 0 6.1117 -4.8692 -0.0947 C 0 0 0 0 0 0 7.1340 -4.4696 -0.9843 C 0 0 0 0 0 0 8.4009 -5.0853 -0.9468 C 0 0 0 0 0 0 8.6740 -6.1182 -0.0212 C 0 0 0 0 0 0 7.6483 -6.5216 0.8640 C 0 0 0 0 0 0 6.3813 -5.9062 0.8250 C 0 0 0 0 0 0 10.0023 -6.7645 0.0184 N 0 3 0 0 0 0 10.1871 -7.6586 0.8383 O 0 0 0 0 0 0 10.8584 -6.3777 -0.7708 O 0 5 0 0 0 0 4.8112 -2.8564 -0.3141 N 0 0 0 0 0 0 3.6691 -2.0632 -0.3353 N 0 0 0 0 0 0 3.7684 -0.7300 -0.3853 C 0 0 0 0 0 0 4.8547 -0.1505 -0.3842 O 0 0 0 0 0 0 2.4724 0.0260 -0.3666 C 0 0 0 0 0 0 1.3211 -0.4774 -1.0171 C 0 0 0 0 0 0 0.1164 0.2525 -0.9954 C 0 0 0 0 0 0 0.0485 1.4922 -0.3331 C 0 0 0 0 0 0 1.2097 2.0213 0.2880 C 0 0 0 0 0 0 2.4080 1.2831 0.2726 C 0 0 0 0 0 0 1.1898 3.2452 0.9165 O 0 0 0 0 0 0 0.0745 4.0612 0.5769 C 0 0 0 0 0 0 -1.2119 3.2232 0.6433 C 0 0 0 0 0 0 -1.1471 2.1735 -0.3160 O 0 0 0 0 0 0 3.6784 -6.0116 0.1561 H 0 0 0 0 0 0 2.6706 -4.4855 0.0052 H 0 0 0 0 0 0 6.9483 -3.6940 -1.7137 H 0 0 0 0 0 0 9.1668 -4.7636 -1.6381 H 0 0 0 0 0 0 7.8328 -7.3090 1.5808 H 0 0 0 0 0 0 5.6180 -6.2286 1.5182 H 0 0 0 0 0 0 5.6887 -2.3442 -0.2987 H 0 0 0 0 0 0 2.7856 -2.5437 -0.2799 H 0 0 0 0 0 0 1.3516 -1.4190 -1.5458 H 0 0 0 0 0 0 -0.7630 -0.1373 -1.4867 H 0 0 0 0 0 0 3.2880 1.6904 0.7505 H 0 0 0 0 0 0 0.0217 4.8958 1.2761 H 0 0 0 0 0 0 0.2128 4.4822 -0.4201 H 0 0 0 0 0 0 -1.3509 2.8050 1.6413 H 0 0 0 0 0 0 -2.0816 3.8442 0.4288 H 0 0 0 0 0 0 1 2 2 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03657382 > 15.32 > 0.000149387 > 1 > ZINC03657382-1449 $$$$ ZINC03672785 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 9.0085 -1.4522 0.9908 C 0 0 0 0 0 0 8.1855 -0.2376 0.6131 C 0 0 0 0 0 0 8.8231 0.9832 0.3160 C 0 0 0 0 0 0 8.0560 2.1109 -0.0307 C 0 0 0 0 0 0 6.6518 2.0227 -0.0831 C 0 0 0 0 0 0 5.9979 0.8040 0.2145 C 0 0 0 0 0 0 6.7790 -0.3250 0.5569 C 0 0 0 0 0 0 4.5791 0.6810 0.1407 N 0 0 0 0 0 0 3.6327 1.6176 0.3967 C 0 0 0 0 0 0 3.8297 2.7810 0.7520 O 0 0 0 0 0 0 2.3499 0.9586 0.1755 C 0 0 0 0 0 0 1.1721 1.5798 0.4014 C 0 0 0 0 0 0 -0.1027 1.0362 0.2959 N 0 0 0 0 0 0 -1.2695 1.6954 0.1517 C 0 0 0 0 0 0 -1.3220 3.0885 -0.1026 C 0 0 0 0 0 0 -2.5589 3.7459 -0.2539 C 0 0 0 0 0 0 -3.7412 2.9957 -0.1520 C 0 0 0 0 0 0 -3.7220 1.5906 0.0966 C 0 0 0 0 0 0 -2.4698 0.9570 0.2429 C 0 0 0 0 0 0 -5.0090 1.0702 0.1519 N 0 0 0 0 0 0 -5.7471 2.1494 -0.0578 C 0 0 0 0 0 0 -5.0883 3.2969 -0.2425 N 0 0 0 0 0 0 -5.5366 4.1820 -0.4096 H 0 0 0 0 0 0 -7.0943 2.1813 -0.1001 O 0 0 0 0 0 0 2.6376 -0.3852 -0.2747 C 0 0 0 0 0 0 1.7800 -1.3196 -0.7207 C 0 0 0 0 0 0 3.9961 -0.5265 -0.2298 N 0 0 0 0 0 0 4.4628 -1.0612 -0.9477 H 0 0 0 0 0 0 9.2517 -2.0342 0.1017 H 0 0 0 0 0 0 9.9407 -1.1566 1.4734 H 0 0 0 0 0 0 8.4621 -2.0930 1.6836 H 0 0 0 0 0 0 9.9003 1.0618 0.3546 H 0 0 0 0 0 0 8.5439 3.0477 -0.2572 H 0 0 0 0 0 0 6.0847 2.9003 -0.3583 H 0 0 0 0 0 0 6.2983 -1.2624 0.7961 H 0 0 0 0 0 0 1.1817 2.5992 0.7623 H 0 0 0 0 0 0 -0.1508 0.0288 0.2915 H 0 0 0 0 0 0 -0.4155 3.6691 -0.1965 H 0 0 0 0 0 0 -2.5880 4.8070 -0.4472 H 0 0 0 0 0 0 -2.4611 -0.1027 0.4364 H 0 0 0 0 0 0 -7.3814 1.2934 0.0549 H 0 0 0 0 0 0 0.7179 -1.1465 -0.7823 H 0 0 0 0 0 0 2.1328 -2.2855 -1.0513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 27 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 25 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 M END > ZINC03672785 > 17.2234 > 0.000112878 > 1 > ZINC03672785-1450 $$$$ ZINC03684751 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 9.6807 -0.7087 5.8044 C 0 0 0 0 0 0 9.0307 -1.4486 4.7981 C 0 0 0 0 0 0 8.9336 -0.9296 3.4925 C 0 0 0 0 0 0 9.4864 0.3334 3.1887 C 0 0 0 0 0 0 10.1398 1.0706 4.1999 C 0 0 0 0 0 0 10.2354 0.5503 5.5049 C 0 0 0 0 0 0 9.3796 0.8985 1.7820 C 0 0 0 0 0 0 8.1199 1.7287 1.5771 C 0 0 0 0 0 0 8.2444 3.2371 1.8279 C 0 0 0 0 0 0 7.0973 3.9247 1.6654 N 0 0 0 0 0 0 5.8740 3.3182 1.2908 C 0 0 0 0 0 0 4.6781 4.0461 1.1327 C 0 0 0 0 0 0 3.5050 3.3543 0.7593 C 0 0 0 0 0 0 3.5442 1.9526 0.5513 C 0 0 0 0 0 0 5.8740 1.9221 1.0743 C 0 0 0 0 0 0 7.0285 1.1481 1.2221 N 0 0 0 0 0 0 2.4586 1.2203 0.1938 N 0 0 0 0 0 0 1.2753 1.7690 -0.4758 C 0 0 0 0 0 0 0.0222 1.6358 0.4092 C 0 0 0 0 0 0 -0.2033 0.1696 0.8114 C 0 0 0 0 0 0 1.0708 -0.4071 1.4496 C 0 0 2 0 0 0 1.2488 0.0644 2.4183 H 0 0 0 0 0 0 2.2924 -0.1960 0.5351 C 0 0 0 0 0 0 0.9129 -1.7908 1.6453 O 0 0 0 0 0 0 9.2936 3.7870 2.1429 O 0 0 0 0 0 0 9.7599 -1.1094 6.8051 H 0 0 0 0 0 0 8.6117 -2.4178 5.0286 H 0 0 0 0 0 0 8.4354 -1.5079 2.7274 H 0 0 0 0 0 0 10.5728 2.0375 3.9812 H 0 0 0 0 0 0 10.7397 1.1150 6.2763 H 0 0 0 0 0 0 9.3895 0.0779 1.0639 H 0 0 0 0 0 0 10.2674 1.4924 1.5590 H 0 0 0 0 0 0 4.6522 5.1137 1.2981 H 0 0 0 0 0 0 2.5873 3.9155 0.6590 H 0 0 0 0 0 0 1.1226 1.2164 -1.4047 H 0 0 0 0 0 0 1.4200 2.8052 -0.7794 H 0 0 0 0 0 0 -0.8535 2.0109 -0.1229 H 0 0 0 0 0 0 0.1265 2.2526 1.3031 H 0 0 0 0 0 0 -1.0483 0.0927 1.4975 H 0 0 0 0 0 0 -0.4708 -0.4106 -0.0741 H 0 0 0 0 0 0 3.1737 -0.6033 1.0304 H 0 0 0 0 0 0 2.1715 -0.7662 -0.3874 H 0 0 0 0 0 0 0.2077 -1.9556 2.2577 H 0 0 0 0 0 0 7.1437 4.9186 1.8270 H 0 0 0 0 0 0 4.7276 1.3164 0.7203 N 0 3 0 0 0 0 4.7805 0.3080 0.5659 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 10 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 1 0 0 0 15 45 2 0 0 0 15 16 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03684751 > 21_R_24_23_20_22 > 33.1163 > 8.28224e-05 > 1 > 21_R_24_23_20_22 > 21_R_24_23_20_22 > ZINC03684751-1451 $$$$ ZINC03684813 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.2930 5.6959 1.5839 C 0 0 0 0 0 0 4.6875 6.2104 2.8347 C 0 0 0 0 0 0 5.6758 5.5513 3.5894 C 0 0 0 0 0 0 6.2727 4.3776 3.0928 C 0 0 0 0 0 0 5.8810 3.8603 1.8423 C 0 0 0 0 0 0 4.8869 4.5165 1.0837 C 0 0 0 0 0 0 4.4582 3.9535 -0.2621 C 0 0 0 0 0 0 3.2636 3.0152 -0.1556 C 0 0 0 0 0 0 3.5781 1.5271 0.0428 C 0 0 0 0 0 0 2.4919 0.7396 0.1638 N 0 0 0 0 0 0 1.1654 1.2321 0.1123 C 0 0 0 0 0 0 0.0362 0.4004 0.2632 C 0 0 0 0 0 0 -1.2499 0.9817 0.2053 C 0 0 0 0 0 0 -1.3803 2.3732 -0.0133 C 0 0 0 0 0 0 0.9896 2.6206 -0.0886 C 0 0 0 0 0 0 2.0729 3.4948 -0.2240 N 0 0 0 0 0 0 -2.5790 2.9998 -0.0547 N 0 0 0 0 0 0 -3.6238 2.7840 0.9424 C 0 0 0 0 0 0 -4.8827 3.4862 0.4299 C 0 0 0 0 0 0 -4.3240 4.5961 -0.4492 C 0 0 0 0 0 0 -3.0694 3.9584 -1.0575 C 0 0 1 0 0 0 -3.3884 3.3607 -1.9129 H 0 0 0 0 0 0 -2.0513 5.0014 -1.5762 C 0 0 0 0 0 0 -1.4348 5.6854 -0.4995 O 0 0 0 0 0 0 4.7177 1.0773 0.0834 O 0 0 0 0 0 0 6.0485 6.0442 4.7928 F 0 0 0 0 0 0 3.5328 6.2113 1.0146 H 0 0 0 0 0 0 4.2368 7.1125 3.2215 H 0 0 0 0 0 0 7.0328 3.8780 3.6755 H 0 0 0 0 0 0 6.3477 2.9572 1.4728 H 0 0 0 0 0 0 5.3005 3.4420 -0.7306 H 0 0 0 0 0 0 4.2086 4.7777 -0.9311 H 0 0 0 0 0 0 0.1465 -0.6623 0.4242 H 0 0 0 0 0 0 -2.1215 0.3528 0.3184 H 0 0 0 0 0 0 -3.8125 1.7266 1.1287 H 0 0 0 0 0 0 -3.2975 3.2338 1.8818 H 0 0 0 0 0 0 -5.4769 2.7985 -0.1742 H 0 0 0 0 0 0 -5.5187 3.8586 1.2346 H 0 0 0 0 0 0 -5.0335 4.9427 -1.2018 H 0 0 0 0 0 0 -4.0542 5.4521 0.1725 H 0 0 0 0 0 0 -1.2878 4.5330 -2.1997 H 0 0 0 0 0 0 -2.5615 5.7253 -2.2146 H 0 0 0 0 0 0 -1.1514 6.5435 -0.7954 H 0 0 0 0 0 0 2.6630 -0.2440 0.3027 H 0 0 0 0 0 0 -0.2594 3.1116 -0.1393 N 0 3 0 0 0 0 -0.3833 4.1327 -0.2359 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 16 2 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 10 44 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 1 0 0 0 15 45 2 0 0 0 15 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03684813 > 21_S_17_23_20_22 > 50.4516 > 9.07033e-05 > 1 > 21_S_17_23_20_22 > 21_S_17_23_20_22 > ZINC03684813-1452 $$$$ ZINC03684813 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.4504 5.0770 2.3593 C 0 0 0 0 0 0 5.2316 5.3044 3.5094 C 0 0 0 0 0 0 6.6077 5.0104 3.4975 C 0 0 0 0 0 0 7.2044 4.4906 2.3338 C 0 0 0 0 0 0 6.4268 4.2622 1.1811 C 0 0 0 0 0 0 5.0441 4.5506 1.1915 C 0 0 0 0 0 0 4.1969 4.2939 -0.0446 C 0 0 0 0 0 0 3.0782 3.2881 0.1928 C 0 0 0 0 0 0 3.3331 1.9574 0.6197 C 0 0 0 0 0 0 2.3286 1.0707 0.7944 N 0 0 0 0 0 0 1.0700 1.4963 0.5577 C 0 0 0 0 0 0 -0.0401 0.6447 0.7259 C 0 0 0 0 0 0 -1.3443 1.1226 0.4746 C 0 0 0 0 0 0 -1.5221 2.4547 0.0416 C 0 0 0 0 0 0 0.8276 2.8322 0.1358 C 0 0 0 0 0 0 1.8190 3.7269 -0.0481 N 0 0 0 0 0 0 -2.7420 2.9919 -0.1956 N 0 0 0 0 0 0 -3.8673 2.8426 0.7240 C 0 0 0 0 0 0 -5.1008 3.4105 0.0191 C 0 0 0 0 0 0 -4.5091 4.4259 -0.9481 C 0 0 0 0 0 0 -3.1823 3.7781 -1.3594 C 0 0 1 0 0 0 -3.4034 3.0533 -2.1449 H 0 0 0 0 0 0 -2.1677 4.7920 -1.9396 C 0 0 0 0 0 0 -1.6604 5.6402 -0.9243 O 0 0 0 0 0 0 4.5943 1.5260 0.8821 O 0 0 0 0 0 0 7.3553 5.2271 4.6034 F 0 0 0 0 0 0 3.3953 5.3112 2.3801 H 0 0 0 0 0 0 4.7822 5.7076 4.4054 H 0 0 0 0 0 0 8.2631 4.2738 2.3312 H 0 0 0 0 0 0 6.9062 3.8721 0.2936 H 0 0 0 0 0 0 4.8219 3.9258 -0.8594 H 0 0 0 0 0 0 3.7834 5.2451 -0.3835 H 0 0 0 0 0 0 0.1207 -0.3733 1.0507 H 0 0 0 0 0 0 -2.1852 0.4560 0.6061 H 0 0 0 0 0 0 -4.0291 1.8064 1.0216 H 0 0 0 0 0 0 -3.6515 3.4175 1.6262 H 0 0 0 0 0 0 -5.6113 2.6225 -0.5372 H 0 0 0 0 0 0 -5.8210 3.8499 0.7113 H 0 0 0 0 0 0 -5.1614 4.6371 -1.7967 H 0 0 0 0 0 0 -4.3288 5.3669 -0.4247 H 0 0 0 0 0 0 -1.3415 4.2823 -2.4384 H 0 0 0 0 0 0 -2.6541 5.3999 -2.7050 H 0 0 0 0 0 0 -1.4292 6.4803 -1.3066 H 0 0 0 0 0 0 5.1743 2.2177 1.1703 H 0 0 0 0 0 0 -0.4329 3.2330 -0.0945 N 0 3 0 0 0 0 -0.5847 4.2193 -0.3563 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 17 1 0 0 0 14 45 2 0 0 0 15 45 1 0 0 0 15 16 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03684813 > 21_S_17_23_20_22 > 37.7334 > 0.000101041 > 1 > 21_S_17_23_20_22 > 21_S_17_23_20_22 > ZINC03684813-1453 $$$$ ZINC03716133 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 9.3624 -3.9106 -2.2058 C 0 0 0 0 0 0 8.0846 -3.1553 -1.9027 C 0 0 0 0 0 0 6.8355 -3.7815 -2.0743 C 0 0 0 0 0 0 5.6517 -3.0746 -1.7918 C 0 0 0 0 0 0 5.7014 -1.7391 -1.3353 C 0 0 0 0 0 0 6.9589 -1.0998 -1.1689 C 0 0 0 0 0 0 8.1401 -1.8224 -1.4481 C 0 0 0 0 0 0 7.1114 0.2678 -0.6848 C 0 0 0 0 0 0 7.8094 0.7092 0.4789 C 0 0 0 0 0 0 7.6683 2.0651 0.4614 C 0 0 0 0 0 0 6.9357 2.3765 -0.6564 N 0 0 0 0 0 0 6.6010 1.2812 -1.3628 N 0 0 0 0 0 0 6.6660 3.3021 -0.9623 H 0 0 0 0 0 0 8.1120 3.0472 1.3267 N 0 0 0 0 0 0 4.1169 -0.9403 -0.9799 S 0 0 0 0 0 0 3.1212 -2.0171 -0.8553 O 0 0 0 0 0 0 3.8803 0.1219 -1.9685 O 0 0 0 0 0 0 4.2775 -0.1659 0.6880 C 0 0 0 0 0 0 2.9236 0.0515 1.3428 C 0 0 0 0 0 0 2.5626 -0.6718 2.5005 C 0 0 0 0 0 0 1.3124 -0.4512 3.1103 C 0 0 0 0 0 0 0.4190 0.4925 2.5681 C 0 0 0 0 0 0 0.7757 1.2153 1.4137 C 0 0 0 0 0 0 2.0255 0.9969 0.8033 C 0 0 0 0 0 0 9.7206 -4.4212 -1.3117 H 0 0 0 0 0 0 9.1991 -4.6563 -2.9847 H 0 0 0 0 0 0 10.1436 -3.2327 -2.5513 H 0 0 0 0 0 0 6.7766 -4.8025 -2.4243 H 0 0 0 0 0 0 4.6952 -3.5587 -1.9285 H 0 0 0 0 0 0 9.0981 -1.3384 -1.3196 H 0 0 0 0 0 0 8.3338 0.1099 1.2074 H 0 0 0 0 0 0 8.6621 2.8328 2.1466 H 0 0 0 0 0 0 7.9485 4.0364 1.2050 H 0 0 0 0 0 0 4.7831 0.7885 0.5685 H 0 0 0 0 0 0 4.8985 -0.8202 1.2940 H 0 0 0 0 0 0 3.2331 -1.4043 2.9255 H 0 0 0 0 0 0 1.0357 -1.0105 3.9920 H 0 0 0 0 0 0 -0.5422 0.6571 3.0328 H 0 0 0 0 0 0 0.0884 1.9332 0.9904 H 0 0 0 0 0 0 2.2857 1.5484 -0.0901 H 0 0 0 0 0 0 1 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 15 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 12 2 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03716133 > -4.1368 > 7.93631e-05 > 1 > ZINC03716133-1454 $$$$ ZINC03768044 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.8859 12.4673 2.5686 C 0 0 0 0 0 0 -4.0150 12.4969 1.2940 C 0 0 1 0 0 0 -3.5646 13.4892 1.2451 H 0 0 0 0 0 0 -2.8584 11.4787 1.3891 C 0 0 0 0 0 0 -3.2961 10.0514 1.0807 C 0 0 0 0 0 0 -4.4189 9.7616 0.3850 C 0 0 0 0 0 0 -5.2983 10.8194 -0.1372 C 0 0 0 0 0 0 -6.3759 10.5702 -0.6771 O 0 0 0 0 0 0 -4.8080 12.2748 -0.0190 C 0 0 1 0 0 0 -4.1029 12.4023 -0.8408 H 0 0 0 0 0 0 -5.9316 13.3072 -0.2394 C 0 0 0 0 0 0 -2.4324 9.0891 1.5831 N 0 0 0 0 0 0 -2.6408 7.7117 1.3809 N 0 0 0 0 0 0 -1.7872 7.0309 0.5272 C 0 0 0 0 0 0 -1.5064 5.7399 0.6669 N 0 0 0 0 0 0 -0.6221 5.2558 -0.3089 C 0 0 0 0 0 0 -0.2461 6.2423 -1.1922 C 0 0 0 0 0 0 -0.9776 7.7838 -0.8382 S 0 0 0 0 0 0 -0.2088 3.8449 -0.2934 C 0 0 0 0 0 0 0.8840 3.4106 -1.0780 C 0 0 0 0 0 0 1.2796 2.0585 -1.0702 C 0 0 0 0 0 0 0.5846 1.1260 -0.2783 C 0 0 0 0 0 0 -0.5054 1.5453 0.5051 C 0 0 0 0 0 0 -0.9001 2.8977 0.4973 C 0 0 0 0 0 0 -1.1732 0.6336 1.2677 O 0 0 0 0 0 0 -4.2806 12.6380 3.4592 H 0 0 0 0 0 0 -5.6494 13.2449 2.5516 H 0 0 0 0 0 0 -5.3913 11.5096 2.6975 H 0 0 0 0 0 0 -2.3769 11.5331 2.3667 H 0 0 0 0 0 0 -2.0943 11.7452 0.6569 H 0 0 0 0 0 0 -4.7099 8.7417 0.1852 H 0 0 0 0 0 0 -5.5598 14.3257 -0.1302 H 0 0 0 0 0 0 -6.3512 13.2175 -1.2422 H 0 0 0 0 0 0 -6.7510 13.1684 0.4664 H 0 0 0 0 0 0 -1.5917 9.3746 2.0730 H 0 0 0 0 0 0 -3.0057 7.1666 2.1504 H 0 0 0 0 0 0 0.4127 6.1561 -2.0410 H 0 0 0 0 0 0 1.4337 4.1112 -1.6879 H 0 0 0 0 0 0 2.1172 1.7346 -1.6705 H 0 0 0 0 0 0 0.8865 0.0884 -0.2712 H 0 0 0 0 0 0 -1.7396 3.2159 1.0973 H 0 0 0 0 0 0 -1.8932 1.0025 1.7555 H 0 0 0 0 0 0 1 2 1 0 0 0 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03768044 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > 0.536504 > 0.000135189 > 1 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > 2_S_9_4_1_3 > 9_S_7_2_11_10 > ZINC03768044-1455 $$$$ ZINC03792996 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.2310 1.2136 2.6441 C 0 0 0 0 0 0 -3.2491 0.7630 1.2523 N 0 0 2 0 0 0 -3.1570 1.9506 0.0213 S 0 0 0 0 0 0 -3.9797 3.0871 0.4588 O 0 0 0 0 0 0 -3.4237 1.2614 -1.2470 O 0 0 0 0 0 0 -1.4369 2.4489 0.0522 C 0 0 0 0 0 0 -0.4278 1.4695 0.1069 C 0 0 0 0 0 0 0.9259 1.8613 0.1330 C 0 0 0 0 0 0 1.2721 3.2316 0.1072 C 0 0 0 0 0 0 0.2486 4.2071 0.0624 C 0 0 0 0 0 0 -1.1051 3.8164 0.0383 C 0 0 0 0 0 0 2.7377 3.6434 0.1155 C 0 0 0 0 0 0 3.0959 4.5107 1.3377 C 0 0 0 0 0 0 4.5743 4.9354 1.2898 C 0 0 0 0 0 0 4.8858 5.6387 0.0420 N 0 0 0 0 0 0 4.6123 4.8203 -1.1441 C 0 0 0 0 0 0 3.1391 4.3718 -1.1815 C 0 0 0 0 0 0 5.2709 6.9397 -0.0164 C 0 0 0 0 0 0 4.9106 7.8977 0.9633 C 0 0 0 0 0 0 5.3461 9.2335 0.8373 C 0 0 0 0 0 0 6.1405 9.5926 -0.2676 C 0 0 0 0 0 0 6.4776 8.6120 -1.2192 C 0 0 0 0 0 0 5.0091 10.1544 1.7544 N 0 0 0 0 0 0 -3.2441 0.3571 3.3183 H 0 0 0 0 0 0 -2.3352 1.8024 2.8429 H 0 0 0 0 0 0 -4.1054 1.8331 2.8508 H 0 0 0 0 0 0 -4.0511 0.1657 1.0539 H 0 0 0 0 0 0 -0.7050 0.4249 0.1197 H 0 0 0 0 0 0 1.6900 1.0977 0.1657 H 0 0 0 0 0 0 0.4873 5.2599 0.0392 H 0 0 0 0 0 0 -1.8945 4.5539 0.0005 H 0 0 0 0 0 0 3.3332 2.7302 0.1760 H 0 0 0 0 0 0 2.4629 5.3980 1.3758 H 0 0 0 0 0 0 2.8985 3.9541 2.2555 H 0 0 0 0 0 0 5.2086 4.0495 1.3507 H 0 0 0 0 0 0 4.8280 5.5328 2.1652 H 0 0 0 0 0 0 5.2679 3.9482 -1.1307 H 0 0 0 0 0 0 4.8373 5.3599 -2.0641 H 0 0 0 0 0 0 2.9724 3.7182 -2.0395 H 0 0 0 0 0 0 2.5022 5.2437 -1.3373 H 0 0 0 0 0 0 4.2862 7.6237 1.7996 H 0 0 0 0 0 0 6.4948 10.6073 -0.3970 H 0 0 0 0 0 0 7.0872 8.8116 -2.0929 H 0 0 0 0 0 0 5.3040 11.1198 1.6788 H 0 0 0 0 0 0 4.4315 9.9512 2.5592 H 0 0 0 0 0 0 6.0351 7.3433 -1.0597 N 0 3 0 0 0 0 6.3123 6.6548 -1.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 46 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03792996 > 31.6235 > 5.01282e-05 > 1 > 2_R_3_1_27 > 2_R_3_1_27 > ZINC03792996-1456 $$$$ ZINC03793004 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.3540 -0.5244 -0.3257 C 0 0 0 0 0 0 -3.4299 0.8373 -1.5278 S 0 0 0 0 0 0 -4.8110 1.3237 -1.6129 O 0 0 0 0 0 0 -2.6647 0.4777 -2.7277 O 0 0 0 0 0 0 -2.5648 2.1036 -0.7450 N 0 0 0 0 0 0 -1.2438 2.3637 -0.7225 C 0 0 0 0 0 0 -0.2747 1.3823 -1.0257 C 0 0 0 0 0 0 1.0966 1.6995 -0.9990 C 0 0 0 0 0 0 1.5228 3.0020 -0.6652 C 0 0 0 0 0 0 0.5558 3.9813 -0.3503 C 0 0 0 0 0 0 -0.8157 3.6623 -0.3765 C 0 0 0 0 0 0 3.0070 3.3382 -0.6655 C 0 0 0 0 0 0 3.5026 3.8171 0.7120 C 0 0 0 0 0 0 4.9998 4.1685 0.6578 C 0 0 0 0 0 0 5.2763 5.1724 -0.3743 N 0 0 0 0 0 0 4.8601 4.7349 -1.7112 C 0 0 0 0 0 0 3.3612 4.3819 -1.7411 C 0 0 0 0 0 0 5.7892 6.4022 -0.1125 C 0 0 0 0 0 0 5.5953 7.0744 1.1196 C 0 0 0 0 0 0 6.1583 8.3518 1.3223 C 0 0 0 0 0 0 6.9115 8.9393 0.2887 C 0 0 0 0 0 0 7.0816 8.2397 -0.9206 C 0 0 0 0 0 0 5.9796 9.0040 2.4823 N 0 0 0 0 0 0 -3.8224 -0.2065 0.6028 H 0 0 0 0 0 0 -3.9018 -1.3693 -0.7396 H 0 0 0 0 0 0 -2.3184 -0.8056 -0.1566 H 0 0 0 0 0 0 -3.1632 2.8985 -0.5845 H 0 0 0 0 0 0 -0.5672 0.3796 -1.2997 H 0 0 0 0 0 0 1.8128 0.9306 -1.2500 H 0 0 0 0 0 0 0.8521 4.9874 -0.0950 H 0 0 0 0 0 0 -1.5375 4.4301 -0.1377 H 0 0 0 0 0 0 3.5481 2.4212 -0.9077 H 0 0 0 0 0 0 2.9343 4.6876 1.0416 H 0 0 0 0 0 0 3.3301 3.0383 1.4568 H 0 0 0 0 0 0 5.5744 3.2709 0.4232 H 0 0 0 0 0 0 5.3508 4.4875 1.6388 H 0 0 0 0 0 0 5.4539 3.8660 -1.9993 H 0 0 0 0 0 0 5.0525 5.5022 -2.4612 H 0 0 0 0 0 0 3.0896 4.0023 -2.7277 H 0 0 0 0 0 0 2.7738 5.2892 -1.5937 H 0 0 0 0 0 0 5.0013 6.6294 1.9028 H 0 0 0 0 0 0 7.3601 9.9172 0.4082 H 0 0 0 0 0 0 7.6500 8.6250 -1.7593 H 0 0 0 0 0 0 6.3721 9.9223 2.6474 H 0 0 0 0 0 0 5.4442 8.6285 3.2535 H 0 0 0 0 0 0 6.5211 7.0175 -1.0722 N 0 3 0 0 0 0 6.6782 6.5329 -1.9590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 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 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 46 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03793004 > -11.5457 > 8.27879e-05 > 1 > ZINC03793004-1457 $$$$ ZINC03798959 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -3.1593 0.6489 -0.3815 C 0 0 0 0 0 0 -1.8232 1.2080 0.0631 C 0 0 0 0 0 0 -0.7699 0.3355 0.4040 C 0 0 0 0 0 0 0.4716 0.8583 0.8126 C 0 0 0 0 0 0 0.6646 2.2513 0.8788 C 0 0 0 0 0 0 -0.3812 3.1331 0.5293 C 0 0 0 0 0 0 -1.6262 2.6032 0.1284 C 0 0 0 0 0 0 -0.2374 4.4705 0.6058 N 0 0 0 0 0 0 0.7424 5.3597 0.3256 C 0 0 0 0 0 0 0.6037 6.7380 0.5878 C 0 0 0 0 0 0 1.6865 7.5491 0.2060 C 0 0 0 0 0 0 2.8005 7.0448 -0.3670 N 0 0 0 0 0 0 2.8158 5.7404 -0.5397 C 0 0 0 0 0 0 1.8724 4.8715 -0.2304 N 0 0 0 0 0 0 3.9361 5.2325 -1.1092 N 0 0 0 0 0 0 -0.8454 7.5016 1.3321 S 0 0 0 0 0 0 -0.7980 8.9530 1.1057 O 0 0 0 0 0 0 -2.0333 6.7394 0.9173 O 0 0 0 0 0 0 -0.7113 7.2411 3.0337 N 0 0 0 0 0 0 0.0994 7.9947 3.8868 C 0 0 0 0 0 0 1.7636 7.9353 3.7925 S 0 0 0 0 0 0 -0.6193 8.6727 4.8219 N 0 0 0 0 0 0 -0.0713 9.5221 5.8839 C 0 0 0 0 0 0 -1.0270 10.6956 6.1387 C 0 0 0 0 0 0 0.1598 8.7016 7.1629 C 0 0 0 0 0 0 -3.9759 1.3062 -0.0816 H 0 0 0 0 0 0 -3.1809 0.5468 -1.4667 H 0 0 0 0 0 0 -3.3387 -0.3321 0.0594 H 0 0 0 0 0 0 -0.9075 -0.7352 0.3528 H 0 0 0 0 0 0 1.2798 0.1919 1.0751 H 0 0 0 0 0 0 1.6222 2.6379 1.1961 H 0 0 0 0 0 0 -2.4371 3.2649 -0.1401 H 0 0 0 0 0 0 -1.1298 4.9368 0.7119 H 0 0 0 0 0 0 1.6694 8.6177 0.3601 H 0 0 0 0 0 0 4.7460 5.8291 -1.1142 H 0 0 0 0 0 0 4.0662 4.2381 -1.0314 H 0 0 0 0 0 0 -1.6619 7.0488 3.3352 H 0 0 0 0 0 0 -1.6244 8.6402 4.7674 H 0 0 0 0 0 0 0.8813 9.9510 5.5680 H 0 0 0 0 0 0 -2.0059 10.3565 6.4795 H 0 0 0 0 0 0 -0.6265 11.3636 6.9024 H 0 0 0 0 0 0 -1.1718 11.2898 5.2354 H 0 0 0 0 0 0 0.8680 7.8901 6.9902 H 0 0 0 0 0 0 0.5738 9.3248 7.9565 H 0 0 0 0 0 0 -0.7661 8.2625 7.5354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03798959 > -100.007 > 0.000126754 > 1 > ZINC03798959-1458 $$$$ ZINC03816083 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1931 3.7427 -0.4392 C 0 0 0 0 0 0 1.1479 2.2466 -0.3449 C 0 0 0 0 0 0 2.2060 1.3563 -0.3156 C 0 0 0 0 0 0 1.6367 -0.2965 -0.2175 S 0 0 0 0 0 0 -0.0065 0.3051 -0.2117 C 0 0 0 0 0 0 -0.1064 1.6257 -0.2854 N 0 0 0 0 0 0 -1.0959 -0.5341 -0.1411 N 0 0 0 0 0 0 3.6528 1.5957 -0.3613 C 0 0 0 0 0 0 4.5808 0.6107 -0.7388 C 0 0 0 0 0 0 5.9289 0.9857 -0.7391 C 0 0 0 0 0 0 6.3190 2.2208 -0.3961 N 0 0 0 0 0 0 5.3667 3.0726 -0.0583 C 0 0 0 0 0 0 4.0682 2.8332 -0.0286 N 0 0 0 0 0 0 5.7076 4.3561 0.2898 N 0 0 0 0 0 0 6.8464 5.0778 0.2933 C 0 0 0 0 0 0 8.0967 4.5133 0.6312 C 0 0 0 0 0 0 9.2593 5.3074 0.6450 C 0 0 0 0 0 0 9.1855 6.6791 0.3285 C 0 0 0 0 0 0 7.9390 7.2493 -0.0004 C 0 0 0 0 0 0 6.7772 6.4534 -0.0145 C 0 0 0 0 0 0 10.4376 7.5358 0.3493 C 0 0 0 0 0 0 10.7118 8.1200 1.7410 C 0 0 0 0 0 0 11.8801 8.9142 1.7018 O 0 0 0 0 0 0 1.6038 4.1782 0.4717 H 0 0 0 0 0 0 1.8190 4.0656 -1.2710 H 0 0 0 0 0 0 0.2011 4.1691 -0.5899 H 0 0 0 0 0 0 -2.0207 -0.1521 -0.2675 H 0 0 0 0 0 0 -0.9908 -1.5322 -0.2357 H 0 0 0 0 0 0 4.2903 -0.3882 -1.0240 H 0 0 0 0 0 0 6.7030 0.2866 -1.0186 H 0 0 0 0 0 0 4.8751 4.9015 0.4239 H 0 0 0 0 0 0 8.1749 3.4658 0.8834 H 0 0 0 0 0 0 10.2066 4.8556 0.9008 H 0 0 0 0 0 0 7.8681 8.2994 -0.2442 H 0 0 0 0 0 0 5.8336 6.9113 -0.2722 H 0 0 0 0 0 0 11.2872 6.9350 0.0217 H 0 0 0 0 0 0 10.3349 8.3401 -0.3805 H 0 0 0 0 0 0 9.8695 8.7301 2.0706 H 0 0 0 0 0 0 10.8404 7.3197 2.4714 H 0 0 0 0 0 0 12.0451 9.2609 2.5664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 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 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 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03816083 > -129.963 > 6.73011e-05 > 1 > ZINC03816083-1459 $$$$ ZINC03817246 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 8.7124 -1.7512 0.6398 C 0 0 0 0 0 0 7.5894 -1.4887 1.4470 C 0 0 0 0 0 0 6.7153 -0.4339 1.1177 C 0 0 0 0 0 0 6.9507 0.3601 -0.0301 C 0 0 0 0 0 0 8.0911 0.0995 -0.8230 C 0 0 0 0 0 0 8.9655 -0.9548 -0.4931 C 0 0 0 0 0 0 6.0554 1.4952 -0.3963 C 0 0 0 0 0 0 6.5069 2.5512 -0.8398 O 0 0 0 0 0 0 4.6057 1.3581 -0.2127 C 0 0 0 0 0 0 3.7106 2.3677 0.0638 C 0 0 0 0 0 0 2.3529 1.8711 0.1366 C 0 0 0 0 0 0 1.1049 2.4818 0.3991 C 0 0 0 0 0 0 -0.0211 1.7415 0.4003 N 0 0 0 0 0 0 0.0653 0.4406 0.1459 C 0 0 0 0 0 0 1.1417 -0.2819 -0.1222 N 0 0 0 0 0 0 2.2755 0.4708 -0.1197 C 0 0 0 0 0 0 3.8601 -0.2045 -0.4525 S 0 0 0 0 0 0 -1.0999 -0.2787 0.1563 N 0 0 0 0 0 0 -2.4414 0.1728 0.4970 C 0 0 0 0 0 0 -2.6357 0.2506 2.0249 C 0 0 0 0 0 0 -2.6281 -1.1446 2.6740 C 0 0 0 0 0 0 -3.6927 -2.0526 2.0372 C 0 0 0 0 0 0 -3.5061 -2.1479 0.5148 C 0 0 0 0 0 0 -3.5017 -0.7511 -0.1323 C 0 0 0 0 0 0 -3.5946 -3.3468 2.5868 O 0 0 0 0 0 0 9.3836 -2.5593 0.8932 H 0 0 0 0 0 0 7.4005 -2.0947 2.3216 H 0 0 0 0 0 0 5.8645 -0.2370 1.7546 H 0 0 0 0 0 0 8.2968 0.7114 -1.6908 H 0 0 0 0 0 0 9.8323 -1.1502 -1.1081 H 0 0 0 0 0 0 3.9937 3.4020 0.2054 H 0 0 0 0 0 0 1.0147 3.5376 0.6060 H 0 0 0 0 0 0 -0.9747 -1.2624 -0.0219 H 0 0 0 0 0 0 -2.5660 1.1727 0.0772 H 0 0 0 0 0 0 -1.8649 0.8783 2.4739 H 0 0 0 0 0 0 -3.5851 0.7422 2.2405 H 0 0 0 0 0 0 -2.8005 -1.0495 3.7462 H 0 0 0 0 0 0 -1.6395 -1.5918 2.5587 H 0 0 0 0 0 0 -4.6871 -1.6588 2.2553 H 0 0 0 0 0 0 -4.3012 -2.7540 0.0794 H 0 0 0 0 0 0 -2.5721 -2.6631 0.2878 H 0 0 0 0 0 0 -4.4870 -0.2993 -0.0096 H 0 0 0 0 0 0 -3.3421 -0.8346 -1.2081 H 0 0 0 0 0 0 -3.7648 -3.2996 3.5156 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 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 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03817246 > -53.0346 > 0.000110966 > 1 > ZINC03817246-1460 $$$$ ZINC03818681 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 8.2052 7.9402 3.4649 C 0 0 0 0 0 0 6.8338 7.6816 2.8388 C 0 0 0 0 0 0 7.0303 7.1186 1.5499 O 0 0 0 0 0 0 5.9207 6.8091 0.7945 C 0 0 0 0 0 0 6.1536 6.2674 -0.4849 C 0 0 0 0 0 0 5.0822 5.9169 -1.3279 C 0 0 0 0 0 0 3.7527 6.1013 -0.8955 C 0 0 0 0 0 0 3.5090 6.6494 0.3809 C 0 0 0 0 0 0 4.5831 6.9997 1.2216 C 0 0 0 0 0 0 2.5879 5.7013 -1.7956 C 0 0 0 0 0 0 2.0621 4.2852 -1.5153 C 0 0 0 0 0 0 0.9834 3.9512 -2.0002 O 0 0 0 0 0 0 2.8249 3.4911 -0.7413 N 0 0 0 0 0 0 2.6041 2.1562 -0.3097 C 0 0 0 0 0 0 3.3583 1.7005 0.7914 C 0 0 0 0 0 0 3.2041 0.3844 1.2683 C 0 0 0 0 0 0 2.2911 -0.4997 0.6547 C 0 0 0 0 0 0 1.5582 -0.0539 -0.4697 C 0 0 0 0 0 0 1.7111 1.2625 -0.9473 C 0 0 0 0 0 0 2.1499 -1.9032 1.1735 C 0 0 0 0 0 0 3.1078 -2.4861 1.6799 O 0 0 0 0 0 0 0.9125 -2.4186 1.0989 N 0 0 0 0 0 0 0.7897 -3.8180 1.3156 O 0 0 0 0 0 0 8.7720 7.0136 3.5578 H 0 0 0 0 0 0 8.7884 8.6297 2.8543 H 0 0 0 0 0 0 8.1054 8.3743 4.4597 H 0 0 0 0 0 0 6.2817 8.6199 2.7646 H 0 0 0 0 0 0 6.2654 6.9976 3.4709 H 0 0 0 0 0 0 7.1701 6.1219 -0.8212 H 0 0 0 0 0 0 5.2899 5.5037 -2.3050 H 0 0 0 0 0 0 2.4951 6.8002 0.7246 H 0 0 0 0 0 0 4.3536 7.4140 2.1913 H 0 0 0 0 0 0 2.8885 5.7601 -2.8421 H 0 0 0 0 0 0 1.7694 6.4108 -1.6686 H 0 0 0 0 0 0 3.6450 3.9498 -0.3701 H 0 0 0 0 0 0 4.0617 2.3563 1.2843 H 0 0 0 0 0 0 3.7906 0.0482 2.1126 H 0 0 0 0 0 0 0.8836 -0.7168 -0.9907 H 0 0 0 0 0 0 1.1423 1.5613 -1.8152 H 0 0 0 0 0 0 0.1442 -2.0405 0.5662 H 0 0 0 0 0 0 -0.1364 -3.9608 1.4340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03818681 > 28.8249 > 0.000137167 > 1 > ZINC03818681-1461 $$$$ ZINC03819371 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3692 -4.3616 2.2243 C 0 0 0 0 0 0 -0.4804 -5.0374 1.1939 C 0 0 0 0 0 0 -0.3720 -6.4438 1.2054 C 0 0 0 0 0 0 0.4602 -7.1037 0.2827 C 0 0 0 0 0 0 1.1898 -6.3602 -0.6711 C 0 0 0 0 0 0 1.0870 -4.9535 -0.6677 C 0 0 0 0 0 0 0.2516 -4.2771 0.2467 C 0 0 0 0 0 0 0.1788 -2.8075 0.1882 C 0 0 0 0 0 0 1.3169 -2.0254 0.4758 C 0 0 0 0 0 0 1.2576 -0.6190 0.4181 C 0 0 0 0 0 0 0.0559 0.0321 0.0658 C 0 0 0 0 0 0 -1.0839 -0.7480 -0.2302 C 0 0 0 0 0 0 -1.0193 -2.1542 -0.1702 C 0 0 0 0 0 0 0.0046 1.4931 0.0077 C 0 0 0 0 0 0 0.9801 2.3711 0.2848 N 0 0 0 0 0 0 0.4433 3.6247 0.0844 N 0 0 0 0 0 0 -0.8063 3.3957 -0.2967 C 0 0 0 0 0 0 -1.1585 2.0948 -0.3714 O 0 0 0 0 0 0 -1.7920 4.2941 -0.6294 N 0 0 0 0 0 0 2.0998 -7.0362 -1.6549 C 0 0 0 0 0 0 3.1317 -6.4930 -2.0442 O 0 0 0 0 0 0 1.6688 -8.2194 -2.1102 N 0 0 0 0 0 0 2.3425 -9.0313 -3.0704 C 0 0 0 0 0 0 1.4966 -9.8418 -4.0299 C 0 0 0 0 0 0 2.2405 -10.5348 -2.9212 C 0 0 0 0 0 0 -2.2911 -4.0120 1.7601 H 0 0 0 0 0 0 -1.6345 -5.0458 3.0304 H 0 0 0 0 0 0 -0.8615 -3.5065 2.6719 H 0 0 0 0 0 0 -0.9196 -7.0247 1.9337 H 0 0 0 0 0 0 0.5448 -8.1797 0.3286 H 0 0 0 0 0 0 1.6571 -4.3814 -1.3871 H 0 0 0 0 0 0 2.2441 -2.5106 0.7464 H 0 0 0 0 0 0 2.1406 -0.0379 0.6447 H 0 0 0 0 0 0 -2.0138 -0.2728 -0.5067 H 0 0 0 0 0 0 -1.8960 -2.7405 -0.4050 H 0 0 0 0 0 0 -1.5579 5.2708 -0.7128 H 0 0 0 0 0 0 -2.6566 3.9787 -1.0372 H 0 0 0 0 0 0 0.7799 -8.5370 -1.7607 H 0 0 0 0 0 0 3.2850 -8.6520 -3.4660 H 0 0 0 0 0 0 0.4136 -9.7739 -3.9447 H 0 0 0 0 0 0 1.8735 -9.9686 -5.0433 H 0 0 0 0 0 0 3.1140 -11.1243 -3.1948 H 0 0 0 0 0 0 1.6559 -10.9315 -2.0933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 31 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 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03819371 > -0.717708 > 6.09753e-05 > 1 > ZINC03819371-1462 $$$$ ZINC03819372 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -5.4817 -2.3303 2.1842 C 0 0 0 0 0 0 -5.5054 -3.4930 1.2033 C 0 0 0 0 0 0 -4.4800 -3.6498 0.2348 C 0 0 0 0 0 0 -4.5260 -4.7627 -0.6326 C 0 0 0 0 0 0 -5.5825 -5.6951 -0.5747 C 0 0 0 0 0 0 -6.5948 -5.5268 0.3935 C 0 0 0 0 0 0 -6.5564 -4.4328 1.2738 C 0 0 0 0 0 0 -7.5433 -4.2933 2.1912 F 0 0 0 0 0 0 -5.6005 -6.8646 -1.5111 C 0 0 0 0 0 0 -4.5617 -7.4223 -1.8569 O 0 0 0 0 0 0 -6.8119 -7.2034 -1.9707 N 0 0 0 0 0 0 -7.0805 -8.2582 -2.8926 C 0 0 0 0 0 0 -8.2164 -8.0663 -3.8754 C 0 0 0 0 0 0 -8.3743 -9.0280 -2.7294 C 0 0 0 0 0 0 -3.3701 -2.6908 0.1027 C 0 0 0 0 0 0 -2.0414 -3.0890 0.3537 C 0 0 0 0 0 0 -0.9807 -2.1686 0.2346 C 0 0 0 0 0 0 -1.2099 -0.8249 -0.1425 C 0 0 0 0 0 0 -2.5453 -0.4403 -0.4038 C 0 0 0 0 0 0 -3.6087 -1.3566 -0.2862 C 0 0 0 0 0 0 -0.0930 0.1463 -0.2591 C 0 0 0 0 0 0 0.9635 1.9270 -0.5848 N 0 0 0 0 0 0 1.8346 0.9684 -0.2312 N 0 0 0 0 0 0 1.1836 -0.1845 -0.0154 N 0 0 0 0 0 0 -5.8496 -1.4237 1.7045 H 0 0 0 0 0 0 -6.1035 -2.5284 3.0571 H 0 0 0 0 0 0 -4.4692 -2.1427 2.5433 H 0 0 0 0 0 0 -3.7410 -4.8935 -1.3661 H 0 0 0 0 0 0 -7.4010 -6.2389 0.4849 H 0 0 0 0 0 0 -7.5836 -6.6355 -1.6620 H 0 0 0 0 0 0 -6.2251 -8.8287 -3.2554 H 0 0 0 0 0 0 -8.7792 -7.1356 -3.8346 H 0 0 0 0 0 0 -8.0904 -8.4870 -4.8715 H 0 0 0 0 0 0 -8.3546 -10.0917 -2.9599 H 0 0 0 0 0 0 -9.0438 -8.7423 -1.9203 H 0 0 0 0 0 0 -1.8284 -4.1059 0.6473 H 0 0 0 0 0 0 0.0308 -2.4895 0.4364 H 0 0 0 0 0 0 -2.7476 0.5789 -0.6986 H 0 0 0 0 0 0 -4.6146 -1.0269 -0.4964 H 0 0 0 0 0 0 -0.2811 1.4272 -0.6100 N 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 15 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 24 2 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 M CHG 1 40 -1 M END > ZINC03819372 > 11.4595 > 8.94351e-05 > 1 > ZINC03819372-1463 $$$$ ZINC03819466 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -8.0298 -6.0779 -1.4798 C 0 0 0 0 0 0 -7.1254 -4.8273 -1.4082 C 0 0 0 0 0 0 -7.7520 -3.8680 -0.3787 C 0 0 0 0 0 0 -7.1388 -4.1732 -2.8028 C 0 0 0 0 0 0 -5.7128 -5.1911 -1.0047 C 0 0 0 0 0 0 -4.5535 -4.4569 -0.8071 C 0 0 0 0 0 0 -3.4943 -5.2918 -0.4323 N 0 0 0 0 0 0 -4.0333 -6.5014 -0.4111 C 0 0 0 0 0 0 -5.3268 -6.4990 -0.7372 N 0 0 0 0 0 0 -5.9226 -7.3117 -0.7818 H 0 0 0 0 0 0 -4.3956 -2.9965 -0.9568 C 0 0 0 0 0 0 -3.2742 -2.2605 -0.7770 C 0 0 0 0 0 0 -3.3412 -0.8104 -0.9742 C 0 0 0 0 0 0 -4.3458 -0.1771 -1.2861 O 0 0 0 0 0 0 -2.1748 -0.1757 -0.7811 N 0 0 0 0 0 0 -2.1758 0.8267 -0.8760 H 0 0 0 0 0 0 -0.9552 -0.7812 -0.4403 C 0 0 0 0 0 0 0.1682 -0.0452 -0.2795 C 0 0 0 0 0 0 0.3379 1.3983 -0.5241 C 0 0 0 0 0 0 -0.2699 2.0576 -1.6178 C 0 0 0 0 0 0 -0.1009 3.4439 -1.8007 C 0 0 0 0 0 0 0.6770 4.1851 -0.8916 C 0 0 0 0 0 0 1.2894 3.5366 0.1971 C 0 0 0 0 0 0 1.1203 2.1500 0.3776 C 0 0 0 0 0 0 -0.8946 -2.2295 -0.2091 C 0 0 0 0 0 0 0.1080 -2.8539 0.1261 O 0 0 0 0 0 0 -2.0634 -2.8593 -0.4013 N 0 0 0 0 0 0 -2.1026 -3.8650 -0.2698 H 0 0 0 0 0 0 -8.0959 -6.5832 -0.5155 H 0 0 0 0 0 0 -9.0476 -5.8150 -1.7711 H 0 0 0 0 0 0 -7.6650 -6.7975 -2.2138 H 0 0 0 0 0 0 -7.2122 -2.9259 -0.3017 H 0 0 0 0 0 0 -8.7821 -3.6215 -0.6383 H 0 0 0 0 0 0 -7.7640 -4.3132 0.6168 H 0 0 0 0 0 0 -6.7084 -4.8379 -3.5528 H 0 0 0 0 0 0 -8.1541 -3.9351 -3.1220 H 0 0 0 0 0 0 -6.5724 -3.2442 -2.8352 H 0 0 0 0 0 0 -3.4812 -7.3948 -0.1561 H 0 0 0 0 0 0 -5.2926 -2.4704 -1.2421 H 0 0 0 0 0 0 1.0801 -0.5570 0.0017 H 0 0 0 0 0 0 -0.8488 1.5034 -2.3422 H 0 0 0 0 0 0 -0.5633 3.9380 -2.6431 H 0 0 0 0 0 0 0.8079 5.2486 -1.0318 H 0 0 0 0 0 0 1.8890 4.1023 0.8955 H 0 0 0 0 0 0 1.5908 1.6638 1.2204 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 27 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 17 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 M END > ZINC03819466 > -16.8258 > 0.000100474 > 1 > ZINC03819466-1464 $$$$ ZINC03819466 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -7.4258 -5.3371 0.2410 C 0 0 0 0 0 0 -7.0925 -4.7724 -1.1539 C 0 0 0 0 0 0 -7.3610 -3.2557 -1.1393 C 0 0 0 0 0 0 -8.0176 -5.4180 -2.2045 C 0 0 0 0 0 0 -5.6514 -5.1067 -1.4869 C 0 0 0 0 0 0 -4.5020 -4.3837 -1.7399 C 0 0 0 0 0 0 -3.9356 -6.5147 -1.8535 C 0 0 0 0 0 0 -5.2424 -6.4195 -1.5695 N 0 0 0 0 0 0 -5.8648 -7.2106 -1.4336 H 0 0 0 0 0 0 -4.3181 -2.9256 -1.7791 C 0 0 0 0 0 0 -3.3029 -2.2126 -1.2395 C 0 0 0 0 0 0 -3.2499 -0.7686 -1.4978 C 0 0 0 0 0 0 -4.0888 -0.1402 -2.1317 O 0 0 0 0 0 0 -2.1716 -0.1568 -0.9853 N 0 0 0 0 0 0 -2.0962 0.8410 -1.1192 H 0 0 0 0 0 0 -1.1405 -0.7775 -0.2627 C 0 0 0 0 0 0 -0.0714 -0.0756 0.1759 C 0 0 0 0 0 0 0.2492 1.3355 -0.1027 C 0 0 0 0 0 0 0.0234 1.9301 -1.3663 C 0 0 0 0 0 0 0.3215 3.2900 -1.5800 C 0 0 0 0 0 0 0.8473 4.0693 -0.5329 C 0 0 0 0 0 0 1.0794 3.4853 0.7262 C 0 0 0 0 0 0 0.7821 2.1251 0.9381 C 0 0 0 0 0 0 -1.2467 -2.1983 0.0823 C 0 0 0 0 0 0 -0.4573 -2.8431 0.7614 O 0 0 0 0 0 0 -2.3304 -2.8105 -0.4196 N 0 0 0 0 0 0 -2.4698 -3.7507 -0.0955 H 0 0 0 0 0 0 -6.7803 -4.9096 1.0100 H 0 0 0 0 0 0 -8.4543 -5.1062 0.5243 H 0 0 0 0 0 0 -7.3227 -6.4212 0.2895 H 0 0 0 0 0 0 -7.2067 -2.8032 -2.1191 H 0 0 0 0 0 0 -8.3958 -3.0437 -0.8648 H 0 0 0 0 0 0 -6.7344 -2.7331 -0.4154 H 0 0 0 0 0 0 -7.9399 -6.5051 -2.2209 H 0 0 0 0 0 0 -9.0644 -5.1812 -2.0054 H 0 0 0 0 0 0 -7.7951 -5.0558 -3.2096 H 0 0 0 0 0 0 -3.3690 -7.4249 -1.9831 H 0 0 0 0 0 0 -5.0348 -2.4003 -2.3978 H 0 0 0 0 0 0 0.6850 -0.5940 0.7527 H 0 0 0 0 0 0 -0.3529 1.3468 -2.1935 H 0 0 0 0 0 0 0.1545 3.7362 -2.5501 H 0 0 0 0 0 0 1.0783 5.1127 -0.6963 H 0 0 0 0 0 0 1.4862 4.0816 1.5307 H 0 0 0 0 0 0 0.9615 1.6920 1.9120 H 0 0 0 0 0 0 -3.4746 -5.2636 -1.9531 N 0 3 0 0 0 0 -2.5252 -5.0038 -2.2035 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 45 2 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 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 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03819466 > 32.3657 > 7.62481e-05 > 1 > ZINC03819466-1465 $$$$ ZINC03819467 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2468 -2.2325 -0.0022 C 0 0 0 0 0 0 -3.7214 -2.0483 -0.1647 C 0 0 0 0 0 0 -3.3939 -2.2391 -1.6577 C 0 0 0 0 0 0 -3.0372 -3.1532 0.6623 C 0 0 0 0 0 0 -3.2784 -0.6797 0.3057 C 0 0 0 0 0 0 -2.0496 -0.0415 0.3748 C 0 0 0 0 0 0 -2.1881 1.2481 0.9014 N 0 0 0 0 0 0 -3.4871 1.3597 1.1346 C 0 0 0 0 0 0 -4.1700 0.2625 0.8041 N 0 0 0 0 0 0 -5.1664 0.1394 0.9017 H 0 0 0 0 0 0 -0.7423 -0.5943 -0.0318 C 0 0 0 0 0 0 0.4700 0.0027 0.0421 C 0 0 0 0 0 0 1.6485 -0.7296 -0.4272 C 0 0 0 0 0 0 1.6436 -1.8588 -0.9086 O 0 0 0 0 0 0 2.8019 -0.0559 -0.2978 N 0 0 0 0 0 0 3.6339 -0.5114 -0.6340 H 0 0 0 0 0 0 2.9466 1.2317 0.2435 C 0 0 0 0 0 0 4.1605 1.8222 0.3362 C 0 0 0 0 0 0 5.4773 1.2379 0.0224 C 0 0 0 0 0 0 6.4439 2.0517 -0.6063 C 0 0 0 0 0 0 7.7093 1.5325 -0.9444 C 0 0 0 0 0 0 8.0196 0.1904 -0.6540 C 0 0 0 0 0 0 7.0656 -0.6284 -0.0233 C 0 0 0 0 0 0 5.8008 -0.1085 0.3117 C 0 0 0 0 0 0 7.3636 -1.9168 0.2634 F 0 0 0 0 0 0 1.7611 1.9801 0.6800 C 0 0 0 0 0 0 1.7697 3.1213 1.1325 O 0 0 0 0 0 0 0.6113 1.3019 0.5495 N 0 0 0 0 0 0 -0.2538 1.7479 0.8381 H 0 0 0 0 0 0 -5.8058 -1.5007 -0.5867 H 0 0 0 0 0 0 -5.5653 -3.2194 -0.3407 H 0 0 0 0 0 0 -5.5552 -2.1392 1.0398 H 0 0 0 0 0 0 -2.3262 -2.1846 -1.8622 H 0 0 0 0 0 0 -3.7360 -3.2091 -2.0204 H 0 0 0 0 0 0 -3.8769 -1.4741 -2.2669 H 0 0 0 0 0 0 -3.2619 -3.0455 1.7241 H 0 0 0 0 0 0 -3.3720 -4.1452 0.3571 H 0 0 0 0 0 0 -1.9535 -3.1419 0.5614 H 0 0 0 0 0 0 -3.9433 2.2473 1.5494 H 0 0 0 0 0 0 -0.7785 -1.5932 -0.4365 H 0 0 0 0 0 0 4.2094 2.8239 0.7451 H 0 0 0 0 0 0 6.2147 3.0826 -0.8383 H 0 0 0 0 0 0 8.4413 2.1636 -1.4272 H 0 0 0 0 0 0 8.9881 -0.2140 -0.9093 H 0 0 0 0 0 0 5.0977 -0.7522 0.8187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 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 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 M END > ZINC03819467 > -17.3288 > 0.0001029 > 1 > ZINC03819467-1466 $$$$ ZINC03819467 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -4.4898 -1.0553 -1.3906 C 0 0 0 0 0 0 -3.6862 -1.8906 -0.3746 C 0 0 0 0 0 0 -2.5879 -2.6553 -1.1372 C 0 0 0 0 0 0 -4.6173 -2.9203 0.2955 C 0 0 0 0 0 0 -3.1232 -0.9643 0.6859 C 0 0 0 0 0 0 -1.8604 -0.6032 1.1135 C 0 0 0 0 0 0 -3.2878 0.5482 2.3429 C 0 0 0 0 0 0 -3.9678 -0.2211 1.4807 N 0 0 0 0 0 0 -4.9806 -0.2625 1.4156 H 0 0 0 0 0 0 -0.5532 -1.0686 0.6281 C 0 0 0 0 0 0 0.5420 -0.3167 0.3717 C 0 0 0 0 0 0 1.7875 -1.0014 0.0058 C 0 0 0 0 0 0 1.9034 -2.2116 -0.1416 O 0 0 0 0 0 0 2.8399 -0.1843 -0.1522 N 0 0 0 0 0 0 3.7147 -0.6094 -0.4204 H 0 0 0 0 0 0 2.8277 1.2113 0.0039 C 0 0 0 0 0 0 3.9554 1.9458 -0.1330 C 0 0 0 0 0 0 5.3322 1.4569 -0.3320 C 0 0 0 0 0 0 6.1835 2.1687 -1.2044 C 0 0 0 0 0 0 7.5002 1.7266 -1.4417 C 0 0 0 0 0 0 7.9788 0.5653 -0.8058 C 0 0 0 0 0 0 7.1408 -0.1490 0.0690 C 0 0 0 0 0 0 5.8251 0.2932 0.3037 C 0 0 0 0 0 0 7.5959 -1.2625 0.6878 F 0 0 0 0 0 0 1.5601 1.9025 0.2604 C 0 0 0 0 0 0 1.3974 3.1133 0.3457 O 0 0 0 0 0 0 0.5047 1.0875 0.4129 N 0 0 0 0 0 0 -0.3818 1.5547 0.4787 H 0 0 0 0 0 0 -3.8630 -0.3060 -1.8768 H 0 0 0 0 0 0 -4.9029 -1.6858 -2.1801 H 0 0 0 0 0 0 -5.3309 -0.5346 -0.9325 H 0 0 0 0 0 0 -2.0222 -3.3196 -0.4836 H 0 0 0 0 0 0 -3.0191 -3.2876 -1.9153 H 0 0 0 0 0 0 -1.8879 -1.9833 -1.6355 H 0 0 0 0 0 0 -5.4676 -2.4552 0.7944 H 0 0 0 0 0 0 -5.0267 -3.6167 -0.4386 H 0 0 0 0 0 0 -4.0849 -3.5172 1.0378 H 0 0 0 0 0 0 -3.7080 1.2151 3.0811 H 0 0 0 0 0 0 -0.4537 -2.1455 0.5740 H 0 0 0 0 0 0 3.8826 3.0218 -0.0284 H 0 0 0 0 0 0 5.8289 3.0601 -1.7033 H 0 0 0 0 0 0 8.1442 2.2777 -2.1122 H 0 0 0 0 0 0 8.9878 0.2219 -0.9828 H 0 0 0 0 0 0 5.2172 -0.2621 1.0014 H 0 0 0 0 0 0 -1.9899 0.3205 2.1159 N 0 3 0 0 0 0 -1.2205 0.7239 2.6421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 45 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 45 2 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03819467 > 32.42 > 0.000118065 > 1 > ZINC03819467-1467 $$$$ ZINC03819713 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -12.0406 1.4333 -1.2359 C 0 0 0 0 0 0 -11.2707 2.4906 -0.6821 O 0 0 0 0 0 0 -9.9228 2.5299 -0.9594 C 0 0 0 0 0 0 -9.1972 3.6165 -0.4277 C 0 0 0 0 0 0 -7.8128 3.7415 -0.6575 C 0 0 0 0 0 0 -7.1477 2.7729 -1.4320 C 0 0 0 0 0 0 -7.8531 1.6766 -1.9634 C 0 0 0 0 0 0 -9.2384 1.5563 -1.7320 C 0 0 0 0 0 0 -5.3798 2.8947 -1.6797 S 0 0 0 0 0 0 -5.0046 4.3133 -1.5578 O 0 0 0 0 0 0 -5.0466 2.1520 -2.9047 O 0 0 0 0 0 0 -4.6869 1.9863 -0.2326 C 0 0 0 0 0 0 -3.2098 2.1473 -0.0523 C 0 0 0 0 0 0 -2.4423 1.1604 0.4117 N 0 0 0 0 0 0 -2.9765 4.1665 -0.6121 H 0 0 0 0 0 0 -1.1863 1.7459 0.4689 C 0 0 0 0 0 0 0.0489 1.2012 0.8739 C 0 0 0 0 0 0 1.2170 1.9913 0.8672 C 0 0 0 0 0 0 1.1633 3.3367 0.4451 C 0 0 0 0 0 0 -0.0587 3.9068 0.0146 C 0 0 0 0 0 0 -1.2224 3.1059 0.0464 C 0 0 0 0 0 0 -2.5596 3.3064 -0.2630 N 0 0 0 0 0 0 -0.1233 5.3380 -0.4214 C 0 0 0 0 0 0 -1.1122 6.0370 -0.2362 O 0 0 0 0 0 0 0.9340 5.7901 -1.0830 N 0 0 0 0 0 0 -12.0034 1.4410 -2.3262 H 0 0 0 0 0 0 -11.7066 0.4620 -0.8688 H 0 0 0 0 0 0 -13.0830 1.5553 -0.9417 H 0 0 0 0 0 0 -9.7126 4.3625 0.1603 H 0 0 0 0 0 0 -7.2625 4.5785 -0.2514 H 0 0 0 0 0 0 -7.3297 0.9378 -2.5537 H 0 0 0 0 0 0 -9.7529 0.7087 -2.1587 H 0 0 0 0 0 0 -4.9264 0.9324 -0.3584 H 0 0 0 0 0 0 -5.1902 2.3454 0.6617 H 0 0 0 0 0 0 0.0796 0.1727 1.1971 H 0 0 0 0 0 0 2.1548 1.5647 1.1957 H 0 0 0 0 0 0 2.0647 3.9325 0.4745 H 0 0 0 0 0 0 1.6942 5.1652 -1.2888 H 0 0 0 0 0 0 0.9090 6.7377 -1.4214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 23 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03819713 > -14.7319 > 7.91736e-05 > 1 > ZINC03819713-1468 $$$$ ZINC03819713 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -12.0406 1.4333 -1.2359 C 0 0 0 0 0 0 -11.2707 2.4906 -0.6821 O 0 0 0 0 0 0 -9.9228 2.5299 -0.9594 C 0 0 0 0 0 0 -9.1972 3.6165 -0.4277 C 0 0 0 0 0 0 -7.8128 3.7415 -0.6575 C 0 0 0 0 0 0 -7.1477 2.7729 -1.4320 C 0 0 0 0 0 0 -7.8531 1.6766 -1.9634 C 0 0 0 0 0 0 -9.2384 1.5563 -1.7320 C 0 0 0 0 0 0 -5.3798 2.8947 -1.6797 S 0 0 0 0 0 0 -5.0046 4.3133 -1.5578 O 0 0 0 0 0 0 -5.0466 2.1520 -2.9047 O 0 0 0 0 0 0 -4.6869 1.9863 -0.2326 C 0 0 0 0 0 0 -3.2098 2.1473 -0.0523 C 0 0 0 0 0 0 -2.4423 1.1604 0.4117 N 0 0 0 0 0 0 -2.9765 4.1665 -0.6121 H 0 0 0 0 0 0 -1.1863 1.7459 0.4689 C 0 0 0 0 0 0 0.0489 1.2012 0.8739 C 0 0 0 0 0 0 1.2170 1.9913 0.8672 C 0 0 0 0 0 0 1.1633 3.3367 0.4451 C 0 0 0 0 0 0 -0.0587 3.9068 0.0146 C 0 0 0 0 0 0 -1.2224 3.1059 0.0464 C 0 0 0 0 0 0 -2.5596 3.3064 -0.2630 N 0 0 0 0 0 0 -0.1233 5.3380 -0.4214 C 0 0 0 0 0 0 -1.1122 6.0370 -0.2362 O 0 0 0 0 0 0 0.9340 5.7901 -1.0830 N 0 0 0 0 0 0 -12.0034 1.4410 -2.3262 H 0 0 0 0 0 0 -11.7066 0.4620 -0.8688 H 0 0 0 0 0 0 -13.0830 1.5553 -0.9417 H 0 0 0 0 0 0 -9.7126 4.3625 0.1603 H 0 0 0 0 0 0 -7.2625 4.5785 -0.2514 H 0 0 0 0 0 0 -7.3297 0.9378 -2.5537 H 0 0 0 0 0 0 -9.7529 0.7087 -2.1587 H 0 0 0 0 0 0 -4.9264 0.9324 -0.3584 H 0 0 0 0 0 0 -5.1902 2.3454 0.6617 H 0 0 0 0 0 0 0.0796 0.1727 1.1971 H 0 0 0 0 0 0 2.1548 1.5647 1.1957 H 0 0 0 0 0 0 2.0647 3.9325 0.4745 H 0 0 0 0 0 0 1.6942 5.1652 -1.2888 H 0 0 0 0 0 0 0.9090 6.7377 -1.4214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 16 1 0 0 0 15 22 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 23 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03819713 > -14.7319 > 7.91736e-05 > 1 > ZINC03819713-1469 $$$$ ZINC03819713 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -12.1022 1.4511 -0.4754 C 0 0 0 0 0 0 -11.3912 2.4835 -1.1443 O 0 0 0 0 0 0 -10.0320 2.3436 -1.3055 C 0 0 0 0 0 0 -9.3765 3.3478 -2.0478 C 0 0 0 0 0 0 -7.9859 3.2930 -2.2657 C 0 0 0 0 0 0 -7.2439 2.2203 -1.7377 C 0 0 0 0 0 0 -7.8787 1.2118 -0.9875 C 0 0 0 0 0 0 -9.2711 1.2704 -0.7749 C 0 0 0 0 0 0 -5.4680 2.1812 -1.9590 S 0 0 0 0 0 0 -5.1212 2.9146 -3.1826 O 0 0 0 0 0 0 -4.9877 0.8001 -1.7822 O 0 0 0 0 0 0 -4.7953 3.1514 -0.5505 C 0 0 0 0 0 0 -3.3081 2.9633 -0.4280 C 0 0 0 0 0 0 -2.5925 1.8521 -0.7779 N 0 0 0 0 0 0 -3.0243 1.0319 -1.2086 H 0 0 0 0 0 0 -1.2410 2.0393 -0.4969 C 0 0 0 0 0 0 -0.1391 1.2080 -0.6694 C 0 0 0 0 0 0 1.1085 1.7146 -0.2447 C 0 0 0 0 0 0 1.2297 3.0077 0.3093 C 0 0 0 0 0 0 0.1072 3.8603 0.4485 C 0 0 0 0 0 0 -1.1241 3.3302 0.0518 C 0 0 0 0 0 0 0.2047 5.2352 1.0432 C 0 0 0 0 0 0 -0.7868 5.7815 1.5152 O 0 0 0 0 0 0 1.3715 5.8631 0.9584 N 0 0 0 0 0 0 -11.9892 0.4930 -0.9848 H 0 0 0 0 0 0 -11.7786 1.3507 0.5614 H 0 0 0 0 0 0 -13.1647 1.6945 -0.4656 H 0 0 0 0 0 0 -9.9542 4.1644 -2.4582 H 0 0 0 0 0 0 -7.4947 4.0622 -2.8446 H 0 0 0 0 0 0 -7.3028 0.3896 -0.5875 H 0 0 0 0 0 0 -9.7352 0.4801 -0.2037 H 0 0 0 0 0 0 -5.2957 2.8075 0.3545 H 0 0 0 0 0 0 -5.0594 4.1947 -0.7206 H 0 0 0 0 0 0 -0.2186 0.2150 -1.0925 H 0 0 0 0 0 0 1.9925 1.0949 -0.3408 H 0 0 0 0 0 0 2.2055 3.3369 0.6402 H 0 0 0 0 0 0 2.1676 5.4573 0.4966 H 0 0 0 0 0 0 1.4269 6.7964 1.3411 H 0 0 0 0 0 0 -2.4161 3.8588 0.0905 N 0 3 0 0 0 0 -2.6206 4.7792 0.4742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 39 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03819713 > 5.8647 > 9.2907e-05 > 1 > ZINC03819713-1470 $$$$ ZINC03820622 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.1901 1.7739 0.0343 C 0 0 0 0 0 0 -1.3415 3.1552 0.2674 C 0 0 0 0 0 0 -0.3329 3.8987 0.9245 C 0 0 0 0 0 0 0.8334 3.2167 1.3440 C 0 0 0 0 0 0 0.9897 1.8363 1.1139 C 0 0 0 0 0 0 -0.0220 1.1145 0.4570 C 0 0 0 0 0 0 2.1177 1.1893 1.5227 O 0 0 0 0 0 0 -0.4852 5.3504 1.1590 C 0 0 0 0 0 0 -1.2430 6.1813 0.3165 C 0 0 0 0 0 0 -1.2921 7.5294 0.6610 C 0 0 0 0 0 0 -0.6651 8.0059 1.7381 N 0 0 0 0 0 0 0.0233 7.1479 2.4760 C 0 0 0 0 0 0 0.1500 5.8516 2.2328 N 0 0 0 0 0 0 0.6898 7.6553 3.5853 N 0 0 0 0 0 0 1.7694 6.9359 4.2591 C 0 0 0 0 0 0 3.1273 7.4352 3.7318 C 0 0 0 0 0 0 3.2373 8.8416 3.9477 O 0 0 0 0 0 0 2.1914 9.5766 3.3110 C 0 0 0 0 0 0 0.8284 9.0903 3.8363 C 0 0 0 0 0 0 -1.9860 8.3920 -0.1000 N 0 0 0 0 0 0 -2.1744 9.7254 -0.0291 C 0 0 0 0 0 0 -3.4345 10.2775 -0.3224 C 0 0 0 0 0 0 -3.6063 11.6698 -0.2457 C 0 0 0 0 0 0 -2.5055 12.4613 0.1212 C 0 0 0 0 0 0 -1.2973 11.9485 0.3971 N 0 0 0 0 0 0 -1.1346 10.6130 0.3305 C 0 0 0 0 0 0 -2.6501 13.8098 0.2015 O 0 0 0 0 0 0 -1.9701 1.2182 -0.4654 H 0 0 0 0 0 0 -2.2498 3.6434 -0.0523 H 0 0 0 0 0 0 1.6104 3.7735 1.8468 H 0 0 0 0 0 0 0.0978 0.0550 0.2810 H 0 0 0 0 0 0 2.7296 1.7433 1.9824 H 0 0 0 0 0 0 -1.7338 5.7942 -0.5616 H 0 0 0 0 0 0 1.6996 7.1133 5.3326 H 0 0 0 0 0 0 1.6868 5.8569 4.1285 H 0 0 0 0 0 0 3.2391 7.2086 2.6701 H 0 0 0 0 0 0 3.9421 6.9325 4.2530 H 0 0 0 0 0 0 2.2540 9.4605 2.2276 H 0 0 0 0 0 0 2.3211 10.6376 3.5254 H 0 0 0 0 0 0 0.0214 9.6669 3.3831 H 0 0 0 0 0 0 0.7578 9.2732 4.9086 H 0 0 0 0 0 0 -2.5805 7.9274 -0.7653 H 0 0 0 0 0 0 -4.2662 9.6467 -0.5993 H 0 0 0 0 0 0 -4.5693 12.1039 -0.4651 H 0 0 0 0 0 0 -0.1379 10.2577 0.5462 H 0 0 0 0 0 0 -3.5302 14.0983 0.0335 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03820622 > -193.521 > 6.58609e-05 > 1 > ZINC03820622-1471 $$$$ ZINC03820622 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.5982 1.3978 -0.0777 C 0 0 0 0 0 0 -0.8373 2.7406 0.2756 C 0 0 0 0 0 0 0.1857 3.7133 0.1796 C 0 0 0 0 0 0 1.4583 3.3007 -0.2805 C 0 0 0 0 0 0 1.7027 1.9599 -0.6346 C 0 0 0 0 0 0 0.6734 1.0078 -0.5346 C 0 0 0 0 0 0 2.9330 1.5734 -1.0766 O 0 0 0 0 0 0 -0.0676 5.1248 0.5394 C 0 0 0 0 0 0 -1.3346 5.7194 0.4402 C 0 0 0 0 0 0 -1.4171 7.0599 0.8155 C 0 0 0 0 0 0 -0.3616 7.7491 1.2394 N 0 0 0 0 0 0 0.7946 7.0996 1.3070 C 0 0 0 0 0 0 0.9908 5.8325 0.9723 N 0 0 0 0 0 0 1.9018 7.8154 1.7483 N 0 0 0 0 0 0 3.2704 7.3067 1.6626 C 0 0 0 0 0 0 3.9620 7.8916 0.4177 C 0 0 0 0 0 0 3.9510 9.3167 0.4912 O 0 0 0 0 0 0 2.6295 9.8483 0.5821 C 0 0 0 0 0 0 1.9265 9.2757 1.8268 C 0 0 0 0 0 0 -2.5592 7.7519 0.7638 N 0 0 0 0 0 0 -3.7557 7.5084 0.2030 C 0 0 0 0 0 0 -4.5608 6.4355 0.6299 C 0 0 0 0 0 0 -5.8044 6.2318 0.0082 C 0 0 0 0 0 0 -6.1965 7.1145 -1.0123 C 0 0 0 0 0 0 -7.3958 6.9374 -1.6249 O 0 0 0 0 0 0 -5.4361 8.1429 -1.4201 N 0 0 0 0 0 0 -7.8881 6.2144 -1.2765 H 0 0 0 0 0 0 -4.2449 8.3363 -0.8258 C 0 0 0 0 0 0 -1.3880 0.6653 0.0039 H 0 0 0 0 0 0 -1.8158 3.0208 0.6355 H 0 0 0 0 0 0 2.2474 4.0339 -0.3589 H 0 0 0 0 0 0 0.8612 -0.0213 -0.8060 H 0 0 0 0 0 0 3.5698 2.2711 -1.0909 H 0 0 0 0 0 0 -2.1865 5.1761 0.0676 H 0 0 0 0 0 0 3.8148 7.5991 2.5608 H 0 0 0 0 0 0 3.3028 6.2173 1.6368 H 0 0 0 0 0 0 3.4661 7.5579 -0.4954 H 0 0 0 0 0 0 4.9951 7.5478 0.3639 H 0 0 0 0 0 0 2.0673 9.6145 -0.3236 H 0 0 0 0 0 0 2.6887 10.9348 0.6491 H 0 0 0 0 0 0 0.9270 9.7000 1.9222 H 0 0 0 0 0 0 2.4642 9.5742 2.7270 H 0 0 0 0 0 0 -2.3515 8.7301 0.9052 H 0 0 0 0 0 0 -4.2345 5.7788 1.4233 H 0 0 0 0 0 0 -6.4329 5.4135 0.3240 H 0 0 0 0 0 0 -3.6654 9.1745 -1.1847 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 28 46 1 0 0 0 M END > ZINC03820622 > -193.985 > 6.61287e-05 > 1 > ZINC03820622-1472 $$$$ ZINC03838332 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4715 1.0944 1.6461 C 0 0 0 0 0 0 -0.6965 1.4396 0.7346 C 0 0 0 0 0 0 -0.5770 2.3120 -0.1244 O 0 0 0 0 0 0 -1.8531 0.7971 0.9563 N 0 0 0 0 0 0 -2.9924 0.8148 0.1048 C 0 0 0 0 0 0 -3.4679 -0.4444 -0.3218 C 0 0 0 0 0 0 -4.5775 -0.5419 -1.1805 C 0 0 0 0 0 0 -5.2342 0.6214 -1.6164 C 0 0 0 0 0 0 -4.7893 1.8821 -1.1789 C 0 0 0 0 0 0 -3.6807 1.9952 -0.3078 C 0 0 0 0 0 0 -3.2329 3.6157 0.2762 S 0 3 1 0 0 0 -2.8897 4.5936 -1.2116 C 0 0 0 0 0 0 -4.7564 4.2114 0.9881 C 0 0 0 0 0 0 -5.1022 3.4418 2.2014 C 0 0 0 0 0 0 -4.4389 2.5154 2.6594 O 0 0 0 0 0 0 -6.2433 3.8255 2.8153 N 0 0 0 0 0 0 -6.5272 3.3356 3.6516 H 0 0 0 0 0 0 -7.0191 4.8410 2.3675 C 0 0 0 0 0 0 -8.1834 5.3432 2.8640 C 0 0 0 0 0 0 -8.4796 6.3951 1.9306 C 0 0 0 0 0 0 -7.5745 6.5198 0.9508 N 0 0 0 0 0 0 -6.6971 5.5554 1.2526 N 0 0 0 0 0 0 -5.5324 5.2329 0.5483 C 0 0 0 0 0 0 -5.3590 6.0217 -0.5182 O 0 0 0 0 0 0 0.7431 0.0437 1.5416 H 0 0 0 0 0 0 1.3460 1.6938 1.3896 H 0 0 0 0 0 0 0.2213 1.2900 2.6890 H 0 0 0 0 0 0 -1.8206 0.0615 1.6492 H 0 0 0 0 0 0 -2.9718 -1.3539 -0.0109 H 0 0 0 0 0 0 -4.9220 -1.5132 -1.5100 H 0 0 0 0 0 0 -6.0861 0.5412 -2.2788 H 0 0 0 0 0 0 -5.3260 2.7603 -1.5079 H 0 0 0 0 0 0 -3.7118 4.5424 -1.9241 H 0 0 0 0 0 0 -2.7084 5.6358 -0.9500 H 0 0 0 0 0 0 -1.9948 4.2072 -1.7000 H 0 0 0 0 0 0 -8.7439 5.0346 3.7351 H 0 0 0 0 0 0 -9.3248 7.0697 1.9362 H 0 0 0 0 0 0 -6.1016 6.6245 -0.4960 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 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 22 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 M CHG 1 11 1 M END > ZINC03838332 > 11_R_13_10_12 > -18.9586 > 0.000104516 > 1 > 11_R_13_10_12 > 11_R_13_10_12 > ZINC03838332-1473 $$$$ ZINC03839468 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 4.0186 1.8300 0.6911 C 0 0 0 0 0 0 2.8062 0.9869 -0.3619 S 0 0 0 0 0 0 1.2885 1.8929 -0.3058 C 0 0 0 0 0 0 0.1617 1.3676 -0.9636 C 0 0 0 0 0 0 -1.0624 2.0634 -0.9387 C 0 0 0 0 0 0 -1.1829 3.2964 -0.2591 C 0 0 0 0 0 0 -0.0430 3.8139 0.3969 C 0 0 0 0 0 0 1.1840 3.1218 0.3768 C 0 0 0 0 0 0 -2.4660 4.0241 -0.2354 C 0 0 0 0 0 0 -2.5084 5.4242 -0.3904 C 0 0 0 0 0 0 -3.7329 6.1139 -0.3607 C 0 0 0 0 0 0 -4.9474 5.4175 -0.1942 C 0 0 0 0 0 0 -4.9310 4.0060 -0.0321 C 0 0 0 0 0 0 -3.6847 3.3373 -0.0493 C 0 0 0 0 0 0 -6.1631 3.1784 0.2305 C 0 0 0 0 0 0 -6.0920 2.2226 1.0047 O 0 0 0 0 0 0 -7.2680 3.4108 -0.5076 N 0 0 0 0 0 0 -8.3295 2.4059 -0.5935 C 0 0 0 0 0 0 -9.3085 2.9055 -1.6550 C 0 0 1 0 0 0 -10.3469 2.7087 -1.3819 H 0 0 0 0 0 0 -9.0310 4.3910 -1.7832 C 0 0 0 0 0 0 -7.5597 4.5707 -1.3591 C 0 0 1 0 0 0 -6.9252 4.5020 -2.2441 H 0 0 0 0 0 0 -7.3105 5.9303 -0.6746 C 0 0 0 0 0 0 -8.1909 6.7843 -0.6347 O 0 0 0 0 0 0 -6.1179 6.2058 -0.1433 N 0 0 0 0 0 0 -9.0318 2.2615 -2.8813 O 0 0 0 0 0 0 4.2254 2.8317 0.3142 H 0 0 0 0 0 0 3.6523 1.9033 1.7153 H 0 0 0 0 0 0 4.9539 1.2703 0.7019 H 0 0 0 0 0 0 0.2369 0.4273 -1.4900 H 0 0 0 0 0 0 -1.9133 1.6452 -1.4562 H 0 0 0 0 0 0 -0.1081 4.7491 0.9330 H 0 0 0 0 0 0 2.0307 3.5483 0.8902 H 0 0 0 0 0 0 -1.5936 5.9794 -0.5382 H 0 0 0 0 0 0 -3.7283 7.1883 -0.4780 H 0 0 0 0 0 0 -3.6647 2.2663 0.0996 H 0 0 0 0 0 0 -7.9359 1.4117 -0.8148 H 0 0 0 0 0 0 -8.8248 2.3515 0.3776 H 0 0 0 0 0 0 -9.7063 4.9072 -1.0986 H 0 0 0 0 0 0 -9.2312 4.7833 -2.7812 H 0 0 0 0 0 0 -6.0247 7.1510 0.1961 H 0 0 0 0 0 0 -9.2742 1.3492 -2.8150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 26 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 27 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03839468 > 19_R_27_18_21_20 > 22_S_17_24_21_23 > 9.22482 > 0.000120677 > 1 > 19_R_27_18_21_20 > 22_S_17_24_21_23 > 19_R_27_18_21_20 > 22_S_17_24_21_23 > ZINC03839468-1474 $$$$ ZINC03847309 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1201 1.9706 -0.0792 C 0 0 0 0 0 0 -0.8929 2.2914 1.0686 O 0 0 0 0 0 0 -2.1053 1.6533 1.2315 C 0 0 0 0 0 0 -2.6373 0.6994 0.3333 C 0 0 0 0 0 0 -3.8896 0.0974 0.5908 C 0 0 0 0 0 0 -4.6117 0.4540 1.7483 C 0 0 0 0 0 0 -4.0919 1.4038 2.6480 C 0 0 0 0 0 0 -2.8445 1.9923 2.3817 C 0 0 0 0 0 0 -2.3261 2.9073 3.2394 O 0 0 0 0 0 0 -5.8529 -0.1625 1.9743 C 0 0 0 0 0 0 -6.3793 -1.0791 1.1433 N 0 0 0 0 0 0 -5.6868 -1.4147 0.0426 C 0 0 0 0 0 0 -4.4318 -0.8676 -0.2866 C 0 0 0 0 0 0 -3.7334 -1.3150 -1.5064 C 0 0 0 0 0 0 -4.0655 -0.7476 -2.7517 C 0 0 0 0 0 0 -3.4651 -1.0819 -3.9056 N 0 0 0 0 0 0 -2.4999 -2.0175 -3.8756 C 0 0 0 0 0 0 -2.0867 -2.6550 -2.6948 C 0 0 0 0 0 0 -2.7209 -2.2996 -1.4866 C 0 0 0 0 0 0 -2.3292 -2.9225 -0.2802 C 0 0 0 0 0 0 -1.3036 -3.8962 -0.2795 C 0 0 0 0 0 0 -0.6838 -4.2336 -1.4986 C 0 0 0 0 0 0 -1.0658 -3.6243 -2.7053 C 0 0 0 0 0 0 0.3006 -5.1676 -1.4889 O 0 0 0 0 0 0 -0.8506 -4.5554 0.8447 O 0 0 0 0 0 0 -1.4518 -4.2369 2.0916 C 0 0 0 0 0 0 0.1525 0.9143 -0.0937 H 0 0 0 0 0 0 0.8036 2.5490 -0.0659 H 0 0 0 0 0 0 -0.6512 2.2189 -0.9992 H 0 0 0 0 0 0 -2.1048 0.4194 -0.5582 H 0 0 0 0 0 0 -4.6378 1.6839 3.5368 H 0 0 0 0 0 0 -1.4917 3.2001 2.8958 H 0 0 0 0 0 0 -6.4412 0.0804 2.8473 H 0 0 0 0 0 0 -6.1460 -2.1569 -0.5948 H 0 0 0 0 0 0 -4.8329 0.0101 -2.8222 H 0 0 0 0 0 0 -2.0428 -2.2587 -4.8244 H 0 0 0 0 0 0 -2.8295 -2.6430 0.6299 H 0 0 0 0 0 0 -0.5745 -3.9037 -3.6257 H 0 0 0 0 0 0 0.4148 -5.4724 -0.5979 H 0 0 0 0 0 0 -0.9894 -4.8329 2.8783 H 0 0 0 0 0 0 -1.3080 -3.1859 2.3465 H 0 0 0 0 0 0 -2.5187 -4.4650 2.0892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03847309 > -123.656 > 7.41651e-05 > 1 > ZINC03847309-1475 $$$$ ZINC03847448 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.9046 2.8619 -3.5240 C 0 0 0 0 0 0 1.8387 2.5758 -2.4933 O 0 0 0 0 0 0 1.5468 1.5475 -1.6210 C 0 0 0 0 0 0 0.3821 0.7455 -1.6840 C 0 0 0 0 0 0 0.1832 -0.2824 -0.7384 C 0 0 0 0 0 0 -0.9634 -1.0911 -0.7816 C 0 0 0 0 0 0 -1.1183 -2.1063 0.1770 C 0 0 0 0 0 0 -0.2043 -2.3284 1.1394 N 0 0 0 0 0 0 0.8939 -1.5500 1.1869 C 0 0 0 0 0 0 1.1391 -0.5152 0.2695 C 0 0 0 0 0 0 2.2999 0.2770 0.3401 C 0 0 0 0 0 0 2.4922 1.2990 -0.6053 C 0 0 0 0 0 0 3.6062 2.0722 -0.5535 O 0 0 0 0 0 0 -2.3030 -2.9757 0.2014 C 0 0 0 0 0 0 -3.5529 -2.3968 0.4947 C 0 0 0 0 0 0 -4.7150 -3.0748 0.5405 N 0 0 0 0 0 0 -4.6811 -4.3965 0.3058 C 0 0 0 0 0 0 -3.4992 -5.0930 0.0089 C 0 0 0 0 0 0 -2.2818 -4.3729 -0.0409 C 0 0 0 0 0 0 -1.0891 -5.0733 -0.3493 C 0 0 0 0 0 0 -1.1060 -6.4663 -0.5931 C 0 0 0 0 0 0 -2.3334 -7.1516 -0.5357 C 0 0 0 0 0 0 -3.5281 -6.4788 -0.2371 C 0 0 0 0 0 0 -2.3427 -8.4876 -0.7752 O 0 0 0 0 0 0 0.0082 -7.2242 -0.8910 O 0 0 0 0 0 0 1.2720 -6.5766 -0.8950 C 0 0 0 0 0 0 0.7747 2.0091 -4.1916 H 0 0 0 0 0 0 -0.0641 3.1514 -3.1144 H 0 0 0 0 0 0 1.2717 3.6957 -4.1224 H 0 0 0 0 0 0 -0.3660 0.9000 -2.4426 H 0 0 0 0 0 0 -1.7175 -0.9448 -1.5384 H 0 0 0 0 0 0 1.5956 -1.7665 1.9790 H 0 0 0 0 0 0 3.0405 0.1105 1.1083 H 0 0 0 0 0 0 3.5648 2.7055 -1.2585 H 0 0 0 0 0 0 -3.6239 -1.3372 0.6950 H 0 0 0 0 0 0 -5.6301 -4.9104 0.3526 H 0 0 0 0 0 0 -0.1647 -4.5239 -0.3795 H 0 0 0 0 0 0 -4.4564 -7.0291 -0.1985 H 0 0 0 0 0 0 -1.4514 -8.7622 -0.9476 H 0 0 0 0 0 0 1.4979 -6.1372 0.0778 H 0 0 0 0 0 0 2.0510 -7.3062 -1.1160 H 0 0 0 0 0 0 1.3194 -5.8015 -1.6611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03847448 > -109.308 > 8.55238e-05 > 1 > ZINC03847448-1476 $$$$ ZINC03848250 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -3.8955 3.8685 0.0285 C 0 0 0 0 0 0 -2.4144 4.1099 0.0197 C 0 0 0 0 0 0 -1.7829 5.3278 0.0305 C 0 0 0 0 0 0 -0.3780 5.1452 0.0168 N 0 0 0 0 0 0 -0.1218 3.7640 -0.0032 C 0 0 0 0 0 0 -1.3934 3.1151 -0.0014 C 0 0 0 0 0 0 -1.4246 1.7007 -0.0195 C 0 0 0 0 0 0 -0.2422 0.9399 -0.0389 C 0 0 0 0 0 0 1.0040 1.5852 -0.0405 C 0 0 0 0 0 0 1.0670 2.9901 -0.0228 C 0 0 0 0 0 0 0.5679 6.2585 0.0237 C 0 0 0 0 0 0 0.1527 7.4172 0.0421 O 0 0 0 0 0 0 2.0719 5.9940 0.0082 C 0 0 0 0 0 0 3.1098 7.4864 0.0192 S 0 0 0 0 0 0 4.7497 6.7264 -0.0038 C 0 0 0 0 0 0 5.0598 5.4651 -0.0227 N 0 0 0 0 0 0 6.4113 5.1249 -0.0380 C 0 0 0 0 0 0 7.4094 6.0331 -0.0342 C 0 0 0 0 0 0 7.0653 7.4531 -0.0130 C 0 0 0 0 0 0 5.7407 7.7108 0.0010 N 0 0 0 0 0 0 7.8829 8.3690 -0.0077 O 0 0 0 0 0 0 6.5887 3.8006 -0.0566 O 0 0 0 0 0 0 -2.4991 6.6528 0.0534 C 0 0 0 0 0 0 -4.3588 4.2940 0.9189 H 0 0 0 0 0 0 -4.3730 4.3169 -0.8430 H 0 0 0 0 0 0 -4.1333 2.8053 0.0166 H 0 0 0 0 0 0 -2.3786 1.1958 -0.0184 H 0 0 0 0 0 0 -0.2931 -0.1405 -0.0525 H 0 0 0 0 0 0 1.9127 0.9986 -0.0555 H 0 0 0 0 0 0 2.0491 3.4265 -0.0250 H 0 0 0 0 0 0 2.3310 5.4030 0.8860 H 0 0 0 0 0 0 2.3168 5.4261 -0.8888 H 0 0 0 0 0 0 8.4453 5.7273 -0.0465 H 0 0 0 0 0 0 5.4711 8.6810 0.0158 H 0 0 0 0 0 0 5.7307 3.4058 -0.0549 H 0 0 0 0 0 0 -2.2407 7.2262 0.9441 H 0 0 0 0 0 0 -2.2549 7.2492 -0.8261 H 0 0 0 0 0 0 -3.5814 6.5308 0.0605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03848250 > -23.026 > 6.83664e-05 > 1 > ZINC03848250-1477 $$$$ ZINC03848466 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.8686 0.1428 0.0211 C 0 0 0 0 0 0 -3.8798 1.3095 0.0200 C 0 0 0 0 0 0 -2.5630 0.7772 0.0184 O 0 0 0 0 0 0 -1.5026 1.6536 0.0173 C 0 0 0 0 0 0 -1.6283 3.0639 0.0176 C 0 0 0 0 0 0 -0.4789 3.8764 0.0163 C 0 0 0 0 0 0 0.8093 3.3136 0.0147 C 0 0 0 0 0 0 0.9329 1.9071 0.0144 C 0 0 0 0 0 0 -0.2152 1.0850 0.0157 C 0 0 0 0 0 0 2.2452 1.3972 0.0128 C 0 0 0 0 0 0 3.3160 2.2121 0.0116 N 0 0 0 0 0 0 3.0835 3.5169 0.0120 C 0 0 0 0 0 0 1.8934 4.1004 0.0135 N 0 0 0 0 0 0 4.2409 4.2679 0.0108 N 0 0 0 0 0 0 4.5097 5.6362 0.0106 C 0 0 0 0 0 0 3.6457 6.6059 0.0117 N 0 0 0 0 0 0 4.1084 7.9178 0.0113 C 0 0 0 0 0 0 5.4159 8.2469 0.0097 C 0 0 0 0 0 0 6.4049 7.1728 0.0085 C 0 0 0 0 0 0 5.8869 5.9237 0.0090 N 0 0 0 0 0 0 7.6218 7.3424 0.0071 O 0 0 0 0 0 0 3.0971 8.7894 0.0125 O 0 0 0 0 0 0 2.5448 -0.0903 0.0123 C 0 0 0 0 0 0 -5.8976 0.5022 0.0223 H 0 0 0 0 0 0 -4.7328 -0.4839 -0.8605 H 0 0 0 0 0 0 -4.7307 -0.4841 0.9022 H 0 0 0 0 0 0 -4.0409 1.9270 0.9051 H 0 0 0 0 0 0 -4.0430 1.9272 -0.8645 H 0 0 0 0 0 0 -2.5933 3.5464 0.0187 H 0 0 0 0 0 0 -0.5686 4.9514 0.0165 H 0 0 0 0 0 0 -0.1315 0.0090 0.0155 H 0 0 0 0 0 0 5.0045 3.6185 0.0098 H 0 0 0 0 0 0 5.7336 9.2788 0.0095 H 0 0 0 0 0 0 6.5742 5.1904 0.0081 H 0 0 0 0 0 0 2.3059 8.2710 0.0134 H 0 0 0 0 0 0 2.1190 -0.5626 -0.8730 H 0 0 0 0 0 0 3.6186 -0.2805 0.0111 H 0 0 0 0 0 0 2.1211 -0.5628 0.8985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 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 23 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 32 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03848466 > -115.286 > 3.52856e-05 > 1 > ZINC03848466-1478 $$$$ ZINC03848745 3D Structure written by MMmdl. 38 39 0 0 1 0 999 V2000 3.8729 -10.8743 -0.4263 C 0 0 0 0 0 0 3.6425 -10.0215 0.8244 C 0 0 0 0 0 0 3.3925 -8.6825 0.4350 O 0 0 0 0 0 0 3.1617 -7.7501 1.3795 C 0 0 0 0 0 0 3.1528 -7.9945 2.5874 O 0 0 0 0 0 0 2.9175 -6.3919 0.8120 C 0 0 0 0 0 0 2.6618 -5.3119 1.6856 C 0 0 0 0 0 0 2.4286 -4.0181 1.1802 C 0 0 0 0 0 0 2.4510 -3.7742 -0.2087 C 0 0 0 0 0 0 2.6987 -4.8546 -1.0885 C 0 0 0 0 0 0 2.9318 -6.1483 -0.5818 C 0 0 0 0 0 0 2.1948 -2.4425 -0.6347 N 0 0 0 0 0 0 2.3495 -1.8673 -1.8405 C 0 0 0 0 0 0 2.7709 -2.4424 -2.8409 O 0 0 0 0 0 0 1.9758 -0.3911 -1.9465 C 0 0 0 0 0 0 1.4822 0.3870 -0.3715 S 0 0 0 0 0 0 1.1949 2.0665 -0.8787 C 0 0 0 0 0 0 1.2756 2.3411 -2.1723 N 0 0 0 0 0 0 1.0494 3.6156 -2.5204 C 0 0 0 0 0 0 0.7443 4.6015 -1.5717 C 0 0 0 0 0 0 0.6888 4.1795 -0.2402 C 0 0 0 0 0 0 0.9149 2.9084 0.1018 N 0 0 0 0 0 0 0.3991 5.0694 0.7461 O 0 0 0 0 0 0 2.9997 -10.8564 -1.0789 H 0 0 0 0 0 0 4.7273 -10.5098 -0.9969 H 0 0 0 0 0 0 4.0683 -11.9123 -0.1571 H 0 0 0 0 0 0 4.5183 -10.0611 1.4739 H 0 0 0 0 0 0 2.7943 -10.4068 1.3923 H 0 0 0 0 0 0 2.6436 -5.4733 2.7545 H 0 0 0 0 0 0 2.2362 -3.2132 1.8748 H 0 0 0 0 0 0 2.7102 -4.7217 -2.1595 H 0 0 0 0 0 0 3.1198 -6.9495 -1.2818 H 0 0 0 0 0 0 1.8785 -1.7990 0.0773 H 0 0 0 0 0 0 1.1608 -0.2950 -2.6643 H 0 0 0 0 0 0 2.8299 0.1482 -2.3569 H 0 0 0 0 0 0 1.1123 3.8544 -3.5718 H 0 0 0 0 0 0 0.5662 5.6212 -1.8769 H 0 0 0 0 0 0 0.2528 5.9436 0.4292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 19 20 2 0 0 0 20 37 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 38 1 0 0 0 M END > ZINC03848745 > -140.486 > 0.000135088 > 1 > ZINC03848745-1479 $$$$ ZINC03848752 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3379 2.2211 -0.4085 C 0 0 0 0 0 0 1.1054 1.3863 -0.3864 C 0 0 0 0 0 0 -0.1527 1.5913 0.1034 C 0 0 0 0 0 0 -0.8255 0.3797 -0.2188 C 0 0 0 0 0 0 -0.0480 -0.4812 -0.8460 N 0 0 0 0 0 0 1.1932 0.1559 -0.9582 O 0 0 0 0 0 0 -2.1681 0.0590 0.0655 N 0 0 0 0 0 0 -3.1068 0.7888 0.6882 C 0 0 0 0 0 0 -2.9257 1.9209 1.1327 O 0 0 0 0 0 0 -4.4841 0.1492 0.8434 C 0 0 0 0 0 0 -4.6333 -1.5245 0.1319 S 0 0 0 0 0 0 -6.3346 -1.9049 0.4785 C 0 0 0 0 0 0 -6.7486 -3.0734 0.0239 N 0 0 0 0 0 0 -8.0289 -3.4043 0.2622 C 0 0 0 0 0 0 -8.8724 -2.5330 0.9759 C 0 0 0 0 0 0 -8.3122 -1.3280 1.4073 C 0 0 0 0 0 0 -7.0400 -1.0130 1.1549 N 0 0 0 0 0 0 -9.0637 -0.4370 2.1072 O 0 0 0 0 0 0 -8.4828 -4.7127 -0.2609 C 0 0 0 0 0 0 -9.8362 -4.9288 -0.6129 C 0 0 0 0 0 0 -10.2724 -6.1773 -1.1002 C 0 0 0 0 0 0 -9.3566 -7.2354 -1.2436 C 0 0 0 0 0 0 -8.0063 -7.0402 -0.9016 C 0 0 0 0 0 0 -7.5773 -5.7893 -0.4156 C 0 0 0 0 0 0 2.6587 2.4047 -1.4338 H 0 0 0 0 0 0 2.1661 3.1841 0.0718 H 0 0 0 0 0 0 3.1507 1.7193 0.1161 H 0 0 0 0 0 0 -0.5323 2.4658 0.6105 H 0 0 0 0 0 0 -2.4671 -0.8536 -0.2452 H 0 0 0 0 0 0 -4.7256 0.1083 1.9060 H 0 0 0 0 0 0 -5.2202 0.8027 0.3742 H 0 0 0 0 0 0 -9.8956 -2.7998 1.1873 H 0 0 0 0 0 0 -9.9411 -0.7367 2.2705 H 0 0 0 0 0 0 -10.5516 -4.1257 -0.5232 H 0 0 0 0 0 0 -11.3092 -6.3220 -1.3682 H 0 0 0 0 0 0 -9.6875 -8.1934 -1.6188 H 0 0 0 0 0 0 -7.2968 -7.8476 -1.0131 H 0 0 0 0 0 0 -6.5370 -5.6499 -0.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 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 14 19 1 0 0 0 14 15 2 0 0 0 15 32 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 33 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 M END > ZINC03848752 > -160.532 > 0.000109099 > 1 > ZINC03848752-1480 $$$$ ZINC03848773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.8894 4.2547 0.9939 C 0 0 0 0 0 0 -0.8853 3.1848 0.5260 C 0 0 0 0 0 0 -0.9278 1.9825 1.4984 C 0 0 0 0 0 0 0.2829 1.0693 1.3586 C 0 0 0 0 0 0 0.0111 -0.1421 1.8663 O 0 0 0 0 0 0 1.4710 1.3896 0.8014 C 0 0 0 0 0 0 1.6370 2.7596 0.2556 C 0 0 0 0 0 0 2.6070 3.1012 -0.4210 O 0 0 0 0 0 0 0.5385 3.7922 0.5334 C 0 0 0 0 0 0 2.7497 0.1576 0.7243 S 0 0 0 0 0 0 4.1861 1.1074 1.0906 C 0 0 0 0 0 0 4.4557 1.5732 2.3089 N 0 0 0 0 0 0 5.6339 2.2711 2.1758 N 0 0 0 0 0 0 5.9755 2.1786 0.8854 C 0 0 0 0 0 0 5.1149 1.4229 0.1683 N 0 0 0 0 0 0 5.1572 1.0567 -1.2384 C 0 0 0 0 0 0 7.1650 2.8345 0.3498 C 0 0 0 0 0 0 8.4114 2.6644 0.9888 C 0 0 0 0 0 0 9.5640 3.2892 0.4735 C 0 0 0 0 0 0 9.4754 4.0924 -0.6789 C 0 0 0 0 0 0 8.2321 4.2741 -1.3168 C 0 0 0 0 0 0 7.0801 3.6472 -0.8019 C 0 0 0 0 0 0 10.5976 4.6917 -1.1670 O 0 0 0 0 0 0 -1.2892 2.7337 -0.8962 C 0 0 0 0 0 0 -1.8929 5.1175 0.3265 H 0 0 0 0 0 0 -2.9061 3.8607 1.0253 H 0 0 0 0 0 0 -1.6509 4.6188 1.9942 H 0 0 0 0 0 0 -1.8493 1.4128 1.3635 H 0 0 0 0 0 0 -0.9382 2.3366 2.5307 H 0 0 0 0 0 0 0.7915 -0.6695 1.7705 H 0 0 0 0 0 0 0.7507 4.2378 1.5054 H 0 0 0 0 0 0 0.6146 4.5943 -0.2010 H 0 0 0 0 0 0 4.5856 1.7796 -1.8208 H 0 0 0 0 0 0 6.1870 1.0396 -1.5950 H 0 0 0 0 0 0 4.7297 0.0648 -1.3839 H 0 0 0 0 0 0 8.4811 2.0543 1.8781 H 0 0 0 0 0 0 10.5165 3.1555 0.9659 H 0 0 0 0 0 0 8.1482 4.8936 -2.1974 H 0 0 0 0 0 0 6.1255 3.7981 -1.2854 H 0 0 0 0 0 0 10.4429 5.2441 -1.9172 H 0 0 0 0 0 0 -0.6469 1.9404 -1.2798 H 0 0 0 0 0 0 -2.3107 2.3514 -0.9148 H 0 0 0 0 0 0 -1.2404 3.5620 -1.6041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 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 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03848773 > 2.40434 > 8.9961e-05 > 1 > ZINC03848773-1481 $$$$ ZINC03848773 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.5792 3.8901 1.3486 C 0 0 0 0 0 0 -0.7046 2.9772 0.4692 C 0 0 0 0 0 0 -0.7008 1.5513 1.0825 C 0 0 0 0 0 0 0.3452 0.6332 0.4387 C 0 0 0 0 0 0 0.0454 -0.4846 0.0227 O 0 0 0 0 0 0 1.7815 1.1503 0.3722 C 0 0 0 0 0 0 1.7483 2.5816 -0.1806 C 0 0 0 0 0 0 2.5469 2.9451 -1.0436 O 0 0 0 0 0 0 0.7358 3.5535 0.4352 C 0 0 0 0 0 0 2.5608 1.0411 2.0224 S 0 0 0 0 0 0 3.8977 2.1608 1.7883 C 0 0 0 0 0 0 3.9643 3.3317 2.4159 N 0 0 0 0 0 0 5.1080 3.9306 1.9422 N 0 0 0 0 0 0 5.6365 3.0757 1.0596 C 0 0 0 0 0 0 4.9260 1.9310 0.9493 N 0 0 0 0 0 0 5.1957 0.7597 0.1313 C 0 0 0 0 0 0 6.8538 3.3817 0.3150 C 0 0 0 0 0 0 8.0139 3.7975 1.0018 C 0 0 0 0 0 0 9.1939 4.0876 0.2892 C 0 0 0 0 0 0 9.2179 3.9701 -1.1132 C 0 0 0 0 0 0 8.0597 3.5644 -1.8060 C 0 0 0 0 0 0 6.8804 3.2722 -1.0925 C 0 0 0 0 0 0 10.3655 4.2543 -1.7906 O 0 0 0 0 0 0 -1.3110 2.9531 -0.9535 C 0 0 0 0 0 0 -1.6141 4.9080 0.9574 H 0 0 0 0 0 0 -2.6065 3.5269 1.4049 H 0 0 0 0 0 0 -1.1987 3.9483 2.3695 H 0 0 0 0 0 0 -1.6844 1.0894 0.9911 H 0 0 0 0 0 0 -0.4786 1.6004 2.1490 H 0 0 0 0 0 0 2.3427 0.5280 -0.3237 H 0 0 0 0 0 0 1.0768 3.7791 1.4466 H 0 0 0 0 0 0 0.7633 4.4938 -0.1163 H 0 0 0 0 0 0 4.7424 0.8874 -0.8519 H 0 0 0 0 0 0 6.2711 0.6229 0.0151 H 0 0 0 0 0 0 4.7879 -0.1347 0.6026 H 0 0 0 0 0 0 7.9960 3.8958 2.0779 H 0 0 0 0 0 0 10.0805 4.4050 0.8192 H 0 0 0 0 0 0 8.0619 3.4779 -2.8825 H 0 0 0 0 0 0 5.9896 2.9749 -1.6271 H 0 0 0 0 0 0 10.2841 4.1905 -2.7294 H 0 0 0 0 0 0 -0.7462 2.3254 -1.6437 H 0 0 0 0 0 0 -2.3339 2.5737 -0.9415 H 0 0 0 0 0 0 -1.3442 3.9540 -1.3867 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 30 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 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 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03848773 > 2.70285 > 0.000104142 > 1 > ZINC03848773-1482 $$$$ ZINC03848801 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.7429 -2.2179 0.1336 C 0 0 0 0 0 0 1.7719 -0.8053 -0.4724 C 0 0 0 0 0 0 0.5492 0.0341 -0.0904 C 0 0 0 0 0 0 -0.0212 -0.1728 0.9782 O 0 0 0 0 0 0 0.1742 0.9594 -0.9906 N 0 0 0 0 0 0 -0.9009 1.8888 -0.9385 C 0 0 0 0 0 0 -1.2900 2.4933 -2.1517 C 0 0 0 0 0 0 -2.3336 3.4375 -2.1834 C 0 0 0 0 0 0 -3.0014 3.8059 -0.9918 C 0 0 0 0 0 0 -2.6115 3.2029 0.2215 C 0 0 0 0 0 0 -1.5679 2.2586 0.2533 C 0 0 0 0 0 0 -4.0718 4.7391 -0.9370 N 0 0 0 0 0 0 -4.4938 5.6326 -1.8493 C 0 0 0 0 0 0 -3.9805 5.7981 -2.9533 O 0 0 0 0 0 0 -5.6904 6.4962 -1.4592 C 0 0 0 0 0 0 -6.2539 6.2858 0.2633 S 0 0 0 0 0 0 -7.5643 7.4833 0.3568 C 0 0 0 0 0 0 -7.9235 8.0908 -0.7646 N 0 0 0 0 0 0 -8.9183 8.9830 -0.6598 C 0 0 0 0 0 0 -9.5435 9.2578 0.5644 C 0 0 0 0 0 0 -9.0705 8.5471 1.6714 C 0 0 0 0 0 0 -8.0791 7.6589 1.5620 N 0 0 0 0 0 0 -9.6197 8.7505 2.8985 O 0 0 0 0 0 0 1.7580 -2.1801 1.2238 H 0 0 0 0 0 0 0.8438 -2.7578 -0.1659 H 0 0 0 0 0 0 2.6059 -2.7999 -0.1891 H 0 0 0 0 0 0 1.8379 -0.8834 -1.5580 H 0 0 0 0 0 0 2.6660 -0.2794 -0.1366 H 0 0 0 0 0 0 0.7075 0.9649 -1.8442 H 0 0 0 0 0 0 -0.7984 2.2345 -3.0777 H 0 0 0 0 0 0 -2.6064 3.8598 -3.1384 H 0 0 0 0 0 0 -3.1044 3.4630 1.1469 H 0 0 0 0 0 0 -1.2936 1.8373 1.2086 H 0 0 0 0 0 0 -4.5835 4.7825 -0.0664 H 0 0 0 0 0 0 -5.4240 7.5412 -1.6201 H 0 0 0 0 0 0 -6.5136 6.2672 -2.1362 H 0 0 0 0 0 0 -9.2216 9.4866 -1.5657 H 0 0 0 0 0 0 -10.3425 9.9809 0.6233 H 0 0 0 0 0 0 -10.3129 9.3873 2.8968 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 20 2 0 0 0 20 38 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 M END > ZINC03848801 > -149.209 > 0.000212846 > 1 > ZINC03848801-1483 $$$$ ZINC03848866 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.5060 3.6099 8.2007 C 0 0 0 0 0 0 2.5621 2.1861 7.6114 C 0 0 1 0 0 0 3.5844 1.8101 7.6905 H 0 0 0 0 0 0 1.6151 1.2223 8.3639 C 0 0 0 0 0 0 0.5643 0.9116 7.3412 C 0 0 0 0 0 0 -0.6127 0.1745 7.5570 C 0 0 0 0 0 0 -1.5095 0.0177 6.4810 C 0 0 0 0 0 0 -1.2256 0.6050 5.2280 C 0 0 0 0 0 0 -0.0391 1.3443 5.0298 C 0 0 0 0 0 0 0.8732 1.4748 6.1049 C 0 0 0 0 0 0 2.1226 2.1573 6.1985 N 0 0 0 0 0 0 2.9574 2.5651 5.2037 C 0 0 0 0 0 0 4.0409 3.0958 5.4590 O 0 0 0 0 0 0 2.5890 2.3419 3.7373 C 0 0 0 0 0 0 3.9387 2.6123 2.5446 S 0 0 0 0 0 0 3.1072 2.2777 1.0099 C 0 0 0 0 0 0 3.8641 2.3619 -0.0767 N 0 0 0 0 0 0 3.2582 2.1143 -1.2351 C 0 0 0 0 0 0 1.9024 1.7824 -1.3193 C 0 0 0 0 0 0 1.2111 1.7251 -0.1017 C 0 0 0 0 0 0 1.8150 1.9733 1.0647 N 0 0 0 0 0 0 -0.1129 1.4102 -0.0779 O 0 0 0 0 0 0 4.0222 2.2000 -2.3236 N 0 0 0 0 0 0 1.5018 4.0291 8.1288 H 0 0 0 0 0 0 2.7936 3.6097 9.2521 H 0 0 0 0 0 0 3.1858 4.2858 7.6808 H 0 0 0 0 0 0 1.1729 1.6666 9.2564 H 0 0 0 0 0 0 2.1275 0.3033 8.6508 H 0 0 0 0 0 0 -0.8299 -0.2552 8.5242 H 0 0 0 0 0 0 -2.4231 -0.5425 6.6187 H 0 0 0 0 0 0 -1.9268 0.4937 4.4135 H 0 0 0 0 0 0 0.1117 1.7930 4.0621 H 0 0 0 0 0 0 1.7807 3.0264 3.4831 H 0 0 0 0 0 0 2.2488 1.3152 3.6065 H 0 0 0 0 0 0 1.4270 1.5842 -2.2668 H 0 0 0 0 0 0 -0.4679 1.2469 -0.9348 H 0 0 0 0 0 0 3.6776 2.0491 -3.2572 H 0 0 0 0 0 0 4.9940 2.4514 -2.2175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 35 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03848866 > 2_S_11_4_1_3 > -114.278 > 0.000112183 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03848866-1484 $$$$ ZINC03850098 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 12.2402 -3.5207 -0.6219 C 0 0 0 0 0 0 11.1835 -2.6717 -1.1787 N 0 0 0 0 0 0 10.2250 -2.1046 -0.3058 C 0 0 0 0 0 0 9.2575 -1.3207 -0.8296 C 0 0 0 0 0 0 9.1469 -1.0547 -2.2616 C 0 0 0 0 0 0 8.2281 -0.3571 -2.7047 O 0 0 0 0 0 0 10.1196 -1.6360 -3.0225 N 0 0 0 0 0 0 11.1303 -2.4346 -2.5277 C 0 0 0 0 0 0 11.9757 -2.9278 -3.2805 O 0 0 0 0 0 0 10.0990 -1.4163 -4.4821 C 0 0 0 0 0 0 8.4502 -0.8918 0.2248 N 0 0 0 0 0 0 9.0025 -1.4804 1.3091 C 0 0 0 0 0 0 10.0841 -2.2151 1.0732 N 0 0 0 0 0 0 8.4691 -1.3105 2.5684 N 0 0 0 0 0 0 7.2803 -0.0193 0.1820 C 0 0 0 0 0 0 5.9611 -0.7907 -0.0264 C 0 0 1 0 0 0 5.7891 -1.4314 0.8402 H 0 0 0 0 0 0 4.7679 0.1664 -0.1981 C 0 0 0 0 0 0 3.5749 -0.5188 0.1533 O 0 0 0 0 0 0 2.3787 0.1581 0.0615 C 0 0 0 0 0 0 1.2145 -0.5624 0.3954 C 0 0 0 0 0 0 -0.0540 0.0461 0.3341 C 0 0 0 0 0 0 -0.1701 1.3906 -0.0645 C 0 0 0 0 0 0 0.9841 2.1222 -0.4011 C 0 0 0 0 0 0 2.2528 1.5123 -0.3395 C 0 0 0 0 0 0 6.0659 -1.6134 -1.1752 O 0 0 0 0 0 0 12.1916 -4.5213 -1.0537 H 0 0 0 0 0 0 13.2228 -3.1033 -0.8460 H 0 0 0 0 0 0 12.1676 -3.6268 0.4605 H 0 0 0 0 0 0 11.0429 -0.9811 -4.8148 H 0 0 0 0 0 0 9.9702 -2.3661 -5.0036 H 0 0 0 0 0 0 9.3078 -0.7523 -4.8326 H 0 0 0 0 0 0 7.5888 -0.8508 2.7322 H 0 0 0 0 0 0 8.8701 -1.8241 3.3394 H 0 0 0 0 0 0 7.4223 0.7281 -0.5977 H 0 0 0 0 0 0 7.2350 0.5479 1.1122 H 0 0 0 0 0 0 4.7254 0.5555 -1.2170 H 0 0 0 0 0 0 4.8840 1.0146 0.4787 H 0 0 0 0 0 0 1.2987 -1.5955 0.7000 H 0 0 0 0 0 0 -0.9367 -0.5208 0.5921 H 0 0 0 0 0 0 -1.1429 1.8589 -0.1131 H 0 0 0 0 0 0 0.8963 3.1540 -0.7087 H 0 0 0 0 0 0 3.1124 2.1070 -0.6063 H 0 0 0 0 0 0 6.3123 -1.0754 -1.9183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850098 > 16_S_26_18_15_17 > -19.9639 > 7.38831e-05 > 1 > 16_S_26_18_15_17 > 16_S_26_18_15_17 > ZINC03850098-1485 $$$$ ZINC03850098 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 11.9849 -3.7118 -0.8902 C 0 0 0 0 0 0 10.9767 -2.7314 -1.3127 N 0 0 0 0 0 0 10.1908 -2.0533 -0.3536 C 0 0 0 0 0 0 9.2740 -1.1417 -0.7245 C 0 0 0 0 0 0 9.0734 -0.8313 -2.1726 C 0 0 0 0 0 0 8.2852 0.0491 -2.5181 O 0 0 0 0 0 0 9.8377 -1.5703 -3.0296 N 0 0 0 0 0 0 10.7751 -2.5025 -2.6474 C 0 0 0 0 0 0 11.4368 -3.1256 -3.4759 O 0 0 0 0 0 0 9.6770 -1.3491 -4.4813 C 0 0 0 0 0 0 8.6282 -0.6981 0.4053 N 0 0 0 0 0 0 9.1779 -1.3334 1.4566 C 0 0 0 0 0 0 8.8185 -1.1800 2.7286 N 0 0 0 0 0 0 7.4654 0.2065 0.4978 C 0 0 0 0 0 0 6.1321 -0.5719 0.4441 C 0 0 1 0 0 0 5.9261 -0.9981 1.4276 H 0 0 0 0 0 0 4.9509 0.3074 0.0138 C 0 0 0 0 0 0 3.7710 -0.4429 0.2599 O 0 0 0 0 0 0 2.5569 0.1323 -0.0453 C 0 0 0 0 0 0 1.4040 -0.6301 0.2317 C 0 0 0 0 0 0 0.1200 -0.1238 -0.0474 C 0 0 0 0 0 0 -0.0236 1.1577 -0.6102 C 0 0 0 0 0 0 1.1187 1.9296 -0.8921 C 0 0 0 0 0 0 2.4033 1.4229 -0.6125 C 0 0 0 0 0 0 6.2357 -1.6369 -0.4867 O 0 0 0 0 0 0 12.9568 -3.4820 -1.3330 H 0 0 0 0 0 0 12.1262 -3.7471 0.1892 H 0 0 0 0 0 0 11.7039 -4.7137 -1.2213 H 0 0 0 0 0 0 10.5869 -0.9178 -4.9021 H 0 0 0 0 0 0 9.4894 -2.2920 -4.9990 H 0 0 0 0 0 0 8.8543 -0.6855 -4.7532 H 0 0 0 0 0 0 8.0798 -0.5468 3.0085 H 0 0 0 0 0 0 9.2298 -1.6782 3.5075 H 0 0 0 0 0 0 7.5246 0.9250 -0.3192 H 0 0 0 0 0 0 7.5354 0.7972 1.4123 H 0 0 0 0 0 0 5.0389 0.5877 -1.0379 H 0 0 0 0 0 0 4.9328 1.2208 0.6111 H 0 0 0 0 0 0 1.5036 -1.6147 0.6643 H 0 0 0 0 0 0 -0.7553 -0.7189 0.1704 H 0 0 0 0 0 0 -1.0086 1.5477 -0.8252 H 0 0 0 0 0 0 1.0081 2.9135 -1.3249 H 0 0 0 0 0 0 3.2511 2.0481 -0.8456 H 0 0 0 0 0 0 5.3456 -1.9334 -0.6477 H 0 0 0 0 0 0 10.1389 -2.1632 1.0123 N 0 3 0 0 0 0 10.6956 -2.7773 1.5912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 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 44 2 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03850098 > 15_S_25_17_14_16 > 5.58377 > 0.000138508 > 1 > 15_S_25_17_14_16 > 15_S_25_17_14_16 > ZINC03850098-1486 $$$$ ZINC03850101 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.4328 2.1787 5.0420 C 0 0 0 0 0 0 -3.0930 1.3288 3.8975 N 0 0 0 0 0 0 -2.0473 1.7270 3.0312 C 0 0 0 0 0 0 -1.7424 0.9349 1.9795 C 0 0 0 0 0 0 -2.4617 -0.3016 1.6889 C 0 0 0 0 0 0 -2.1800 -0.9747 0.6947 O 0 0 0 0 0 0 -3.4418 -0.6113 2.5873 N 0 0 0 0 0 0 -3.7793 0.1628 3.6785 C 0 0 0 0 0 0 -4.6838 -0.1811 4.4453 O 0 0 0 0 0 0 -4.2158 -1.8521 2.3863 C 0 0 0 0 0 0 -0.6809 1.5326 1.3008 N 0 0 0 0 0 0 -0.4677 2.6766 1.9877 C 0 0 0 0 0 0 -1.2364 2.8564 3.0574 N 0 0 0 0 0 0 0.4784 3.5799 1.5679 N 0 0 0 0 0 0 0.0438 1.0517 0.1275 C 0 0 0 0 0 0 -0.5508 1.5774 -1.1902 C 0 0 2 0 0 0 -1.6203 1.3596 -1.2169 H 0 0 0 0 0 0 0.1210 0.9569 -2.4215 C 0 0 0 0 0 0 -0.6499 1.3279 -3.5565 O 0 0 0 0 0 0 -0.2463 0.8785 -4.7945 C 0 0 0 0 0 0 0.8986 0.0728 -5.0192 C 0 0 0 0 0 0 1.2348 -0.3395 -6.3238 C 0 0 0 0 0 0 0.4353 0.0455 -7.4161 C 0 0 0 0 0 0 -0.7029 0.8446 -7.2019 C 0 0 0 0 0 0 -1.0382 1.2564 -5.8976 C 0 0 0 0 0 0 -0.3472 2.9762 -1.2643 O 0 0 0 0 0 0 -4.4732 2.5008 4.9822 H 0 0 0 0 0 0 -3.3019 1.6304 5.9759 H 0 0 0 0 0 0 -2.8147 3.0748 5.0983 H 0 0 0 0 0 0 -4.1518 -2.4883 3.2707 H 0 0 0 0 0 0 -5.2687 -1.6168 2.2230 H 0 0 0 0 0 0 -3.8910 -2.4603 1.5410 H 0 0 0 0 0 0 0.6092 3.5846 0.5601 H 0 0 0 0 0 0 0.4157 4.4946 1.9861 H 0 0 0 0 0 0 0.0526 -0.0371 0.1378 H 0 0 0 0 0 0 1.0906 1.3460 0.2165 H 0 0 0 0 0 0 1.1552 1.2949 -2.5107 H 0 0 0 0 0 0 0.1243 -0.1305 -2.3277 H 0 0 0 0 0 0 1.5375 -0.2442 -4.2096 H 0 0 0 0 0 0 2.1088 -0.9534 -6.4866 H 0 0 0 0 0 0 0.6941 -0.2717 -8.4162 H 0 0 0 0 0 0 -1.3202 1.1422 -8.0371 H 0 0 0 0 0 0 -1.9139 1.8689 -5.7403 H 0 0 0 0 0 0 -0.6366 3.2475 -2.1271 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03850101 > 16_R_26_18_15_17 > -24.0024 > 7.82391e-05 > 1 > 16_R_26_18_15_17 > 16_R_26_18_15_17 > ZINC03850101-1487 $$$$ ZINC03850101 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.4240 2.3751 4.9725 C 0 0 0 0 0 0 -3.0987 1.4481 3.8811 N 0 0 0 0 0 0 -2.0256 1.7230 3.0026 C 0 0 0 0 0 0 -1.7151 0.8799 2.0012 C 0 0 0 0 0 0 -2.5185 -0.3590 1.7923 C 0 0 0 0 0 0 -2.2398 -1.1189 0.8652 O 0 0 0 0 0 0 -3.5341 -0.5455 2.6850 N 0 0 0 0 0 0 -3.8468 0.3133 3.7147 C 0 0 0 0 0 0 -4.7790 0.0822 4.4823 O 0 0 0 0 0 0 -4.3753 -1.7518 2.5498 C 0 0 0 0 0 0 -0.6471 1.3990 1.3125 N 0 0 0 0 0 0 -0.3291 2.5716 1.8984 C 0 0 0 0 0 0 0.6407 3.3949 1.5137 N 0 0 0 0 0 0 0.0348 0.8540 0.1186 C 0 0 0 0 0 0 -0.7117 1.1978 -1.1849 C 0 0 2 0 0 0 -1.6496 0.6409 -1.2260 H 0 0 0 0 0 0 0.1102 0.8899 -2.4430 C 0 0 0 0 0 0 -0.7635 1.0456 -3.5513 O 0 0 0 0 0 0 -0.2629 0.8171 -4.8143 C 0 0 0 0 0 0 1.0760 0.4381 -5.0877 C 0 0 0 0 0 0 1.4994 0.2266 -6.4147 C 0 0 0 0 0 0 0.5955 0.3898 -7.4808 C 0 0 0 0 0 0 -0.7348 0.7651 -7.2182 C 0 0 0 0 0 0 -1.1577 0.9765 -5.8918 C 0 0 0 0 0 0 -1.0025 2.5816 -1.1836 O 0 0 0 0 0 0 -4.4414 2.7562 4.8604 H 0 0 0 0 0 0 -3.3707 1.8659 5.9373 H 0 0 0 0 0 0 -2.7575 3.2350 5.0227 H 0 0 0 0 0 0 -4.3391 -2.3486 3.4632 H 0 0 0 0 0 0 -5.4173 -1.4736 2.3806 H 0 0 0 0 0 0 -4.0932 -2.4176 1.7323 H 0 0 0 0 0 0 1.0884 3.2715 0.6124 H 0 0 0 0 0 0 0.8119 4.3073 1.9134 H 0 0 0 0 0 0 0.1330 -0.2265 0.2321 H 0 0 0 0 0 0 1.0540 1.2419 0.0890 H 0 0 0 0 0 0 0.9738 1.5536 -2.5173 H 0 0 0 0 0 0 0.4710 -0.1396 -2.4039 H 0 0 0 0 0 0 1.8016 0.3009 -4.3014 H 0 0 0 0 0 0 2.5208 -0.0626 -6.6169 H 0 0 0 0 0 0 0.9215 0.2267 -8.4985 H 0 0 0 0 0 0 -1.4316 0.8902 -8.0346 H 0 0 0 0 0 0 -2.1814 1.2630 -5.7005 H 0 0 0 0 0 0 -1.2903 2.7955 -2.0651 H 0 0 0 0 0 0 -1.1519 2.7775 2.9424 N 0 3 0 0 0 0 -1.1291 3.5843 3.5513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 44 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 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 44 2 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03850101 > 15_R_25_17_14_16 > 5.88203 > 5.31874e-05 > 1 > 15_R_25_17_14_16 > 15_R_25_17_14_16 > ZINC03850101-1488 $$$$ ZINC03850330 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2822 -6.6151 0.7697 C 0 0 0 0 0 0 -2.9453 -5.3324 0.5281 N 0 0 0 0 0 0 -4.2877 -5.4087 0.3790 C 0 0 0 0 0 0 -4.8487 -6.1469 -0.6872 C 0 0 0 0 0 0 -6.2465 -6.2411 -0.8289 C 0 0 0 0 0 0 -7.0938 -5.5995 0.0929 C 0 0 0 0 0 0 -6.5436 -4.8635 1.1603 C 0 0 0 0 0 0 -5.1455 -4.7722 1.3035 C 0 0 0 0 0 0 -8.4446 -5.6971 -0.0568 O 0 0 0 0 0 0 -2.1797 -4.1668 0.3713 C 0 0 0 0 0 0 -2.6600 -3.0080 0.0998 N 0 0 0 0 0 0 -1.6458 -2.0699 0.0030 C 0 0 0 0 0 0 -1.8754 -0.9055 -0.3151 O 0 0 0 0 0 0 -0.3032 -2.6003 0.2908 C 0 0 0 0 0 0 0.8654 -1.9209 0.3120 C 0 0 0 0 0 0 1.1125 -0.4743 0.1942 C 0 0 0 0 0 0 0.4134 0.4637 0.9846 C 0 0 0 0 0 0 0.6862 1.8385 0.8643 C 0 0 0 0 0 0 1.6649 2.2789 -0.0430 C 0 0 0 0 0 0 2.3810 1.3631 -0.8369 C 0 0 0 0 0 0 2.0995 -0.0198 -0.7066 C 0 0 0 0 0 0 3.3220 1.8951 -1.6951 O 0 0 0 0 0 0 4.0338 1.0013 -2.5383 C 0 0 0 0 0 0 1.9422 3.6047 -0.1699 O 0 0 0 0 0 0 -0.4101 -4.3291 0.5645 S 0 0 0 0 0 0 -3.0011 -7.4248 0.9052 H 0 0 0 0 0 0 -1.6394 -6.8834 -0.0695 H 0 0 0 0 0 0 -1.6777 -6.5762 1.6766 H 0 0 0 0 0 0 -4.2091 -6.6385 -1.4051 H 0 0 0 0 0 0 -6.6698 -6.8032 -1.6485 H 0 0 0 0 0 0 -7.1805 -4.3634 1.8745 H 0 0 0 0 0 0 -4.7295 -4.2022 2.1214 H 0 0 0 0 0 0 -8.9354 -5.1959 0.5757 H 0 0 0 0 0 0 1.7523 -2.4990 0.5261 H 0 0 0 0 0 0 -0.3369 0.1335 1.6881 H 0 0 0 0 0 0 0.1464 2.5544 1.4664 H 0 0 0 0 0 0 2.6274 -0.7531 -1.2958 H 0 0 0 0 0 0 4.6266 0.2930 -1.9580 H 0 0 0 0 0 0 3.3599 0.4538 -3.1986 H 0 0 0 0 0 0 4.7209 1.5684 -3.1663 H 0 0 0 0 0 0 2.6143 3.7040 -0.8305 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03850330 > 7.51534 > 5.53588e-05 > 1 > ZINC03850330-1489 $$$$ ZINC03850674 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3770 5.3056 -0.2130 C 0 0 0 0 0 0 2.3743 3.8919 -0.0903 O 0 0 0 0 0 0 1.1613 3.2361 -0.0440 C 0 0 0 0 0 0 -0.0896 3.8970 -0.1073 C 0 0 0 0 0 0 -1.2899 3.1651 -0.0542 C 0 0 0 0 0 0 -1.2704 1.7598 0.0620 C 0 0 0 0 0 0 -0.0216 1.1028 0.1254 C 0 0 0 0 0 0 1.1951 1.8279 0.0727 C 0 0 0 0 0 0 2.4401 1.2351 0.1305 O 0 0 0 0 0 0 2.5133 -0.1796 0.2242 C 0 0 0 0 0 0 -2.5288 0.9992 0.1230 C 0 0 0 0 0 0 -3.8083 1.4807 0.2824 C 0 0 0 0 0 0 -5.0100 0.2189 0.2955 S 0 0 0 0 0 0 -3.7182 -0.9540 0.0806 C 0 0 0 0 0 0 -2.5118 -0.3985 0.0108 N 0 0 0 0 0 0 -3.9186 -2.3232 -0.0080 N 0 0 0 0 0 0 -5.1338 -2.9936 0.0596 C 0 0 0 0 0 0 -5.3204 -4.3300 -0.0129 C 0 0 0 0 0 0 -6.5697 -5.0538 0.0512 C 0 0 0 0 0 0 -7.8043 -4.5323 0.1421 C 0 0 0 0 0 0 -6.2657 -6.3856 -0.0287 N 0 0 0 0 0 0 -6.8763 -7.0048 -0.5450 H 0 0 0 0 0 0 -4.8928 -6.5115 -0.1884 N 0 0 0 0 0 0 -4.4663 -7.4236 -0.2510 H 0 0 0 0 0 0 -4.2660 -5.3267 -0.1767 C 0 0 0 0 0 0 -3.0511 -5.1675 -0.2846 O 0 0 0 0 0 0 3.4071 5.6610 -0.2372 H 0 0 0 0 0 0 1.8964 5.6266 -1.1381 H 0 0 0 0 0 0 1.8848 5.7806 0.6366 H 0 0 0 0 0 0 -0.1561 4.9696 -0.1982 H 0 0 0 0 0 0 -2.2267 3.6973 -0.1101 H 0 0 0 0 0 0 -0.0160 0.0283 0.2180 H 0 0 0 0 0 0 2.0449 -0.5435 1.1397 H 0 0 0 0 0 0 2.0493 -0.6614 -0.6374 H 0 0 0 0 0 0 3.5596 -0.4838 0.2471 H 0 0 0 0 0 0 -4.1219 2.5051 0.3991 H 0 0 0 0 0 0 -3.0815 -2.8842 -0.1251 H 0 0 0 0 0 0 -5.9835 -2.3405 0.1821 H 0 0 0 0 0 0 -7.9656 -3.4653 0.1898 H 0 0 0 0 0 0 -8.6800 -5.1636 0.1768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 25 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03850674 > 35.1366 > 0.000145033 > 1 > ZINC03850674-1490 $$$$ ZINC03851148 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.9980 0.5796 -6.2162 C 0 0 0 0 0 0 4.4645 0.4846 -4.7559 C 0 0 0 0 0 0 5.5945 1.4800 -4.4540 C 0 0 0 0 0 0 3.3020 0.6516 -3.7871 C 0 0 0 0 0 0 2.9454 -0.4009 -2.9194 C 0 0 0 0 0 0 1.8742 -0.2473 -2.0179 C 0 0 0 0 0 0 1.1402 0.9562 -1.9655 C 0 0 0 0 0 0 1.5006 2.0075 -2.8381 C 0 0 0 0 0 0 2.5713 1.8574 -3.7401 C 0 0 0 0 0 0 0.0291 1.0577 -0.9978 C 0 0 0 0 0 0 -0.4111 2.1035 -0.2621 C 0 0 0 0 0 0 0.2288 3.4069 -0.1875 C 0 0 0 0 0 0 1.4384 3.6106 -0.2488 O 0 0 0 0 0 0 -0.6834 4.3694 0.0318 N 0 0 0 0 0 0 -0.4893 5.7720 0.1557 C 0 0 0 0 0 0 0.6279 6.4558 -0.3875 C 0 0 0 0 0 0 0.7458 7.8529 -0.2453 C 0 0 0 0 0 0 -0.2564 8.5713 0.4327 C 0 0 0 0 0 0 -1.3755 7.9067 0.9659 C 0 0 0 0 0 0 -1.4937 6.5100 0.8214 C 0 0 0 0 0 0 -0.1191 10.3449 0.6354 S 0 0 0 0 0 0 1.0854 10.8124 -0.0626 O 0 0 0 0 0 0 -1.4289 10.9670 0.4046 O 0 0 0 0 0 0 0.2089 10.5013 2.2943 N 0 0 0 0 0 0 3.5830 1.5615 -6.4442 H 0 0 0 0 0 0 4.8239 0.4017 -6.9051 H 0 0 0 0 0 0 3.2275 -0.1627 -6.4271 H 0 0 0 0 0 0 4.8731 -0.5171 -4.6139 H 0 0 0 0 0 0 5.9444 1.3703 -3.4269 H 0 0 0 0 0 0 6.4485 1.3180 -5.1119 H 0 0 0 0 0 0 5.2686 2.5123 -4.5829 H 0 0 0 0 0 0 3.4936 -1.3314 -2.9358 H 0 0 0 0 0 0 1.6216 -1.0630 -1.3566 H 0 0 0 0 0 0 0.9572 2.9398 -2.8288 H 0 0 0 0 0 0 2.8303 2.6767 -4.3941 H 0 0 0 0 0 0 -0.5396 0.1447 -0.8999 H 0 0 0 0 0 0 -1.2898 1.9355 0.3425 H 0 0 0 0 0 0 -1.6289 4.0454 0.1485 H 0 0 0 0 0 0 1.4042 5.9297 -0.9241 H 0 0 0 0 0 0 1.5979 8.3738 -0.6574 H 0 0 0 0 0 0 -2.1345 8.4791 1.4798 H 0 0 0 0 0 0 -2.3594 6.0135 1.2353 H 0 0 0 0 0 0 1.1722 10.2199 2.4616 H 0 0 0 0 0 0 0.0730 11.4765 2.5508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03851148 > -15.1323 > 0.000114015 > 1 > ZINC03851148-1491 $$$$ ZINC03852061 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.1869 0.9229 -2.4838 C 0 0 0 0 0 0 3.5532 1.8396 -1.6038 O 0 0 0 0 0 0 2.5725 1.3547 -0.7622 C 0 0 0 0 0 0 2.1777 -0.0042 -0.6834 C 0 0 0 0 0 0 1.1576 -0.4098 0.2037 C 0 0 0 0 0 0 0.5393 0.5517 1.0323 C 0 0 0 0 0 0 0.9248 1.9030 0.9633 C 0 0 0 0 0 0 1.9355 2.2954 0.0691 C 0 0 0 0 0 0 2.3215 3.5977 -0.0087 O 0 0 0 0 0 0 0.7920 -1.8346 0.2673 C 0 0 0 0 0 0 -0.4286 -2.4141 0.2262 C 0 0 0 0 0 0 -1.7246 -1.7623 -0.0342 C 0 0 0 0 0 0 -1.8583 -0.5714 -0.3071 O 0 0 0 0 0 0 -2.8117 -2.6195 0.0307 N 0 0 0 0 0 0 -2.4077 -3.8143 0.2549 C 0 0 0 0 0 0 -0.6767 -4.1399 0.4349 S 0 0 0 0 0 0 -3.1907 -4.9488 0.3809 N 0 0 0 0 0 0 -4.4995 -5.2483 0.3339 C 0 0 0 0 0 0 -5.5260 -4.3079 0.0961 C 0 0 0 0 0 0 -6.8699 -4.7295 0.0673 C 0 0 0 0 0 0 -7.1907 -6.0857 0.2749 C 0 0 0 0 0 0 -6.1677 -7.0248 0.5119 C 0 0 0 0 0 0 -4.8239 -6.6027 0.5406 C 0 0 0 0 0 0 -3.8101 -7.4939 0.7683 O 0 0 0 0 0 0 3.4687 0.4588 -3.1612 H 0 0 0 0 0 0 4.9177 1.4547 -3.0930 H 0 0 0 0 0 0 4.7198 0.1461 -1.9337 H 0 0 0 0 0 0 2.6422 -0.7557 -1.3023 H 0 0 0 0 0 0 -0.2350 0.2575 1.7258 H 0 0 0 0 0 0 0.4465 2.6372 1.5945 H 0 0 0 0 0 0 2.9986 3.6654 -0.6680 H 0 0 0 0 0 0 1.6283 -2.4918 0.4549 H 0 0 0 0 0 0 -2.7364 -5.8386 0.5636 H 0 0 0 0 0 0 -5.2987 -3.2645 -0.0653 H 0 0 0 0 0 0 -7.6537 -4.0082 -0.1147 H 0 0 0 0 0 0 -8.2229 -6.4043 0.2520 H 0 0 0 0 0 0 -6.4273 -8.0610 0.6693 H 0 0 0 0 0 0 -4.1246 -8.3767 0.8980 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC03852061 > -15.3333 > 5.19172e-05 > 1 > ZINC03852061-1492 $$$$ ZINC03852063 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.3878 0.2022 -0.2584 C 0 0 0 0 0 0 -2.3656 1.4647 0.3916 O 0 0 0 0 0 0 -1.1430 1.9636 0.7932 C 0 0 0 0 0 0 0.0979 1.3058 0.6047 C 0 0 0 0 0 0 1.3051 1.8907 1.0463 C 0 0 0 0 0 0 1.2638 3.1505 1.6845 C 0 0 0 0 0 0 0.0372 3.8119 1.8783 C 0 0 0 0 0 0 -1.1550 3.2176 1.4319 C 0 0 0 0 0 0 -2.3485 3.8452 1.6112 O 0 0 0 0 0 0 2.5648 1.1669 0.7996 C 0 0 0 0 0 0 3.7793 1.6785 0.4999 C 0 0 0 0 0 0 4.9699 0.8370 0.3220 C 0 0 0 0 0 0 4.9568 -0.3860 0.4580 O 0 0 0 0 0 0 6.1194 1.5342 -0.0131 N 0 0 0 0 0 0 5.8532 2.7848 -0.1013 C 0 0 0 0 0 0 4.2042 3.3598 0.1960 S 0 0 0 0 0 0 6.7347 3.8043 -0.4166 N 0 0 0 0 0 0 8.0390 3.9169 -0.7178 C 0 0 0 0 0 0 8.9403 2.8315 -0.7830 C 0 0 0 0 0 0 10.2915 3.0612 -1.1087 C 0 0 0 0 0 0 10.7441 4.3699 -1.3691 C 0 0 0 0 0 0 9.8461 5.4534 -1.3043 C 0 0 0 0 0 0 8.4949 5.2233 -0.9785 C 0 0 0 0 0 0 7.6008 6.2573 -0.9082 O 0 0 0 0 0 0 -3.4163 -0.0545 -0.5121 H 0 0 0 0 0 0 -1.8149 0.2214 -1.1865 H 0 0 0 0 0 0 -2.0018 -0.5865 0.3889 H 0 0 0 0 0 0 0.1474 0.3466 0.1134 H 0 0 0 0 0 0 2.1664 3.6136 2.0522 H 0 0 0 0 0 0 0.0091 4.7721 2.3719 H 0 0 0 0 0 0 -3.0295 3.2938 1.2499 H 0 0 0 0 0 0 2.4935 0.0959 0.9326 H 0 0 0 0 0 0 6.3846 4.7570 -0.4560 H 0 0 0 0 0 0 8.6108 1.8221 -0.5863 H 0 0 0 0 0 0 10.9795 2.2294 -1.1581 H 0 0 0 0 0 0 11.7814 4.5413 -1.6186 H 0 0 0 0 0 0 10.2059 6.4513 -1.5060 H 0 0 0 0 0 0 7.9963 7.0951 -1.0997 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 24 38 1 0 0 0 M END > ZINC03852063 > -19.2927 > 0.000172093 > 1 > ZINC03852063-1493 $$$$ ZINC03852151 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.9209 4.4310 -1.1683 C 0 0 0 0 0 0 1.2644 5.2337 -0.1984 O 0 0 0 0 0 0 0.5568 4.6019 0.8010 C 0 0 0 0 0 0 0.4160 3.1969 0.9097 C 0 0 0 0 0 0 -0.3365 2.6387 1.9597 C 0 0 0 0 0 0 -0.9514 3.4718 2.9120 C 0 0 0 0 0 0 -0.8124 4.8728 2.8296 C 0 0 0 0 0 0 -0.0625 5.4263 1.7627 C 0 0 0 0 0 0 -1.4793 5.6499 3.8170 N 0 0 0 0 0 0 -1.2599 6.9209 4.1993 C 0 0 0 0 0 0 -0.4220 7.6623 3.6942 O 0 0 0 0 0 0 -2.1471 7.4305 5.2628 C 0 0 0 0 0 0 -2.6898 8.6835 5.4835 C 0 0 0 0 0 0 -3.4312 8.7339 6.6746 N 0 0 0 0 0 0 -3.4379 7.5828 7.3313 C 0 0 0 0 0 0 -2.5327 6.3087 6.5514 S 0 0 0 0 0 0 -4.1000 7.3896 8.5224 N 0 0 0 0 0 0 -2.6070 9.9054 4.6694 C 0 0 0 0 0 0 -2.4799 11.1644 5.2953 C 0 0 0 0 0 0 -2.3975 12.3438 4.5283 C 0 0 0 0 0 0 -2.4424 12.2896 3.1162 C 0 0 0 0 0 0 -2.5744 11.0283 2.4912 C 0 0 0 0 0 0 -2.6580 9.8500 3.2596 C 0 0 0 0 0 0 -2.3555 13.5253 2.3108 N 0 3 0 0 0 0 -2.4201 13.4272 1.0893 O 0 0 0 0 0 0 -2.2271 14.5938 2.9006 O 0 5 0 0 0 0 2.4421 5.0764 -1.8753 H 0 0 0 0 0 0 1.2095 3.8287 -1.7348 H 0 0 0 0 0 0 2.6641 3.7781 -0.7086 H 0 0 0 0 0 0 0.8718 2.5260 0.1977 H 0 0 0 0 0 0 -0.4423 1.5662 2.0333 H 0 0 0 0 0 0 -1.5246 3.0209 3.7091 H 0 0 0 0 0 0 0.0497 6.4940 1.6500 H 0 0 0 0 0 0 -2.1795 5.1667 4.3550 H 0 0 0 0 0 0 -4.4580 8.2003 9.0047 H 0 0 0 0 0 0 -3.8874 6.5861 9.0932 H 0 0 0 0 0 0 -2.4427 11.2257 6.3737 H 0 0 0 0 0 0 -2.2982 13.2957 5.0299 H 0 0 0 0 0 0 -2.6093 10.9605 1.4133 H 0 0 0 0 0 0 -2.7585 8.9001 2.7560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03852151 > 2.35939 > 8.66821e-05 > 1 > ZINC03852151-1494 $$$$ ZINC03852400 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -8.3181 7.7044 0.1692 C 0 0 0 0 0 0 -8.7568 6.2846 0.2685 C 0 0 0 0 0 0 -9.9752 5.6750 0.3659 C 0 0 0 0 0 0 -9.7155 4.2779 0.4260 C 0 0 0 0 0 0 -8.3579 4.1287 0.3615 C 0 0 0 0 0 0 -7.7654 5.3527 0.2654 O 0 0 0 0 0 0 -7.5233 2.9671 0.3777 C 0 0 0 0 0 0 -6.1807 2.8436 0.3100 C 0 0 0 0 0 0 -5.4948 1.5459 0.3422 C 0 0 0 0 0 0 -6.0881 0.4718 0.4329 O 0 0 0 0 0 0 -4.1137 1.6284 0.2624 N 0 0 0 0 0 0 -3.7622 2.8577 0.1747 C 0 0 0 0 0 0 -4.9914 4.1329 0.1740 S 0 0 0 0 0 0 -2.4686 3.3460 0.0803 N 0 0 0 0 0 0 -1.2562 2.7582 0.0985 C 0 0 0 0 0 0 -1.0197 1.5276 -0.5515 C 0 0 0 0 0 0 0.2614 0.9446 -0.5340 C 0 0 0 0 0 0 1.3316 1.5898 0.1295 C 0 0 0 0 0 0 1.0895 2.8145 0.7865 C 0 0 0 0 0 0 -0.1914 3.3988 0.7646 C 0 0 0 0 0 0 2.6434 1.0487 0.2118 N 0 0 0 0 0 0 3.2409 0.1571 -0.5972 C 0 0 0 0 0 0 2.7325 -0.3290 -1.6033 O 0 0 0 0 0 0 4.6630 -0.2335 -0.2192 C 0 0 0 0 0 0 -7.6774 7.9691 1.0103 H 0 0 0 0 0 0 -7.7563 7.8702 -0.7501 H 0 0 0 0 0 0 -9.1741 8.3790 0.1695 H 0 0 0 0 0 0 -10.9345 6.1712 0.3904 H 0 0 0 0 0 0 -10.4357 3.4769 0.5064 H 0 0 0 0 0 0 -8.0881 2.0491 0.4585 H 0 0 0 0 0 0 -2.3849 4.3486 0.1314 H 0 0 0 0 0 0 -1.8201 1.0167 -1.0678 H 0 0 0 0 0 0 0.3967 -0.0049 -1.0303 H 0 0 0 0 0 0 1.8866 3.3223 1.3090 H 0 0 0 0 0 0 -0.3455 4.3381 1.2751 H 0 0 0 0 0 0 3.2207 1.4148 0.9508 H 0 0 0 0 0 0 4.6919 -0.6540 0.7859 H 0 0 0 0 0 0 5.0454 -0.9845 -0.9114 H 0 0 0 0 0 0 5.3227 0.6330 -0.2612 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 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 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 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03852400 > -15.7117 > 7.99294e-05 > 1 > ZINC03852400-1495 $$$$ ZINC03852427 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 1.1784 -9.2095 -1.1840 C 0 0 0 0 0 0 1.4526 -8.3912 -0.0051 N 0 0 0 0 0 0 1.3787 -9.1166 1.2609 C 0 0 0 0 0 0 1.7538 -7.0677 -0.0800 C 0 0 0 0 0 0 2.1200 -6.4728 -1.3117 C 0 0 0 0 0 0 2.4324 -5.1014 -1.3908 C 0 0 0 0 0 0 2.3856 -4.2967 -0.2369 C 0 0 0 0 0 0 2.0190 -4.8731 0.9940 C 0 0 0 0 0 0 1.7084 -6.2447 1.0713 C 0 0 0 0 0 0 2.7088 -2.8205 -0.3158 C 0 0 0 0 0 0 1.5381 -2.0004 -0.0627 N 0 0 0 0 0 0 1.4667 -0.6589 -0.0260 C 0 0 0 0 0 0 0.2116 -0.0518 0.1928 C 0 0 0 0 0 0 0.0999 1.3522 0.2382 C 0 0 0 0 0 0 1.2461 2.1485 0.0605 C 0 0 0 0 0 0 2.5041 1.5547 -0.1543 C 0 0 0 0 0 0 2.6136 0.1503 -0.1991 C 0 0 0 0 0 0 1.0947 3.9311 0.1421 S 0 0 0 0 0 0 2.4377 4.5131 0.2609 O 0 0 0 0 0 0 0.1488 4.3898 -0.8824 O 0 0 0 0 0 0 0.3423 4.1769 1.6456 N 0 0 0 0 0 0 0.5319 -8.6774 -1.8833 H 0 0 0 0 0 0 2.1072 -9.4623 -1.6970 H 0 0 0 0 0 0 0.6711 -10.1405 -0.9278 H 0 0 0 0 0 0 0.4445 -8.8900 1.7761 H 0 0 0 0 0 0 1.4310 -10.1966 1.1182 H 0 0 0 0 0 0 2.2082 -8.8418 1.9139 H 0 0 0 0 0 0 2.1767 -7.0589 -2.2157 H 0 0 0 0 0 0 2.7064 -4.6716 -2.3430 H 0 0 0 0 0 0 1.9736 -4.2608 1.8829 H 0 0 0 0 0 0 1.4240 -6.6477 2.0308 H 0 0 0 0 0 0 3.1167 -2.5819 -1.2993 H 0 0 0 0 0 0 3.4838 -2.5923 0.4177 H 0 0 0 0 0 0 0.6784 -2.5242 0.0296 H 0 0 0 0 0 0 -0.6751 -0.6541 0.3272 H 0 0 0 0 0 0 -0.8558 1.8274 0.4047 H 0 0 0 0 0 0 3.3768 2.1776 -0.2854 H 0 0 0 0 0 0 3.5852 -0.2894 -0.3673 H 0 0 0 0 0 0 1.0327 4.0364 2.3795 H 0 0 0 0 0 0 -0.0123 5.1304 1.6666 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 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 M END > ZINC03852427 > -25.5755 > 0.000137052 > 1 > ZINC03852427-1496 $$$$ ZINC03852768 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 2.5057 3.7872 -1.3748 C 0 0 0 0 0 0 2.2557 3.4719 0.0933 C 0 0 0 0 0 0 1.9710 4.3558 0.8947 O 0 0 0 0 0 0 2.3768 2.1316 0.4417 N 0 0 0 0 0 0 2.5807 1.5362 2.0334 S 0 0 0 0 0 0 2.4100 0.0788 1.9394 O 0 0 0 0 0 0 3.8319 2.1017 2.5588 O 0 0 0 0 0 0 1.1907 2.2200 2.9389 C 0 0 0 0 0 0 1.3875 3.2639 3.8618 C 0 0 0 0 0 0 0.2882 3.7878 4.5710 C 0 0 0 0 0 0 -1.0147 3.2713 4.3560 C 0 0 0 0 0 0 -1.1934 2.2131 3.4366 C 0 0 0 0 0 0 -0.0950 1.6898 2.7258 C 0 0 0 0 0 0 -2.1694 3.7318 5.0463 N 0 0 0 0 0 0 -2.3759 4.8988 5.6797 C 0 0 0 0 0 0 -1.5336 5.7853 5.7930 O 0 0 0 0 0 0 -3.7134 4.9362 6.2431 C 0 0 0 0 0 0 -4.5183 6.0215 6.2595 C 0 0 0 0 0 0 -4.4221 7.3549 5.7347 C 0 0 0 0 0 0 -3.5395 7.9021 4.8348 C 0 0 0 0 0 0 -3.7765 9.2865 4.5896 C 0 0 0 0 0 0 -4.8347 9.7802 5.3056 C 0 0 0 0 0 0 -5.5606 8.5512 6.3026 S 0 0 0 0 0 0 3.5279 3.5296 -1.6514 H 0 0 0 0 0 0 1.8150 3.2336 -2.0104 H 0 0 0 0 0 0 2.3614 4.8519 -1.5606 H 0 0 0 0 0 0 2.6826 1.4389 -0.2337 H 0 0 0 0 0 0 2.3795 3.6631 4.0160 H 0 0 0 0 0 0 0.4736 4.5829 5.2779 H 0 0 0 0 0 0 -2.1745 1.7954 3.2631 H 0 0 0 0 0 0 -0.2258 0.8810 2.0222 H 0 0 0 0 0 0 -2.9783 3.1358 4.9919 H 0 0 0 0 0 0 -4.0882 4.0375 6.7103 H 0 0 0 0 0 0 -5.4611 5.8530 6.7592 H 0 0 0 0 0 0 -2.7381 7.3769 4.3380 H 0 0 0 0 0 0 -3.1660 9.8605 3.9073 H 0 0 0 0 0 0 -5.2281 10.7862 5.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 M END > ZINC03852768 > -29.6446 > 7.25801e-05 > 1 > ZINC03852768-1497 $$$$ ZINC03852795 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -1.5287 7.1412 2.5741 C 0 0 0 0 0 0 -2.7417 7.1757 3.4401 C 0 0 0 0 0 0 -4.0098 7.6601 3.2886 C 0 0 0 0 0 0 -4.6991 7.3542 4.4961 C 0 0 0 0 0 0 -3.8061 6.7073 5.3044 C 0 0 0 0 0 0 -2.6081 6.6062 4.6657 O 0 0 0 0 0 0 -3.9335 6.1249 6.6100 C 0 0 0 0 0 0 -3.1880 5.2356 7.3079 C 0 0 0 0 0 0 -2.0021 4.5526 6.8152 C 0 0 0 0 0 0 -0.9918 4.3811 7.4916 O 0 0 0 0 0 0 -2.1818 4.0384 5.5867 N 0 0 0 0 0 0 -1.2309 3.5021 4.6794 C 0 0 0 0 0 0 -1.7353 2.8445 3.5356 C 0 0 0 0 0 0 -0.8573 2.3506 2.5511 C 0 0 0 0 0 0 0.5304 2.5243 2.7054 C 0 0 0 0 0 0 1.0483 3.1733 3.8414 C 0 0 0 0 0 0 0.1694 3.6624 4.8279 C 0 0 0 0 0 0 1.6343 1.9454 1.4163 S 0 0 0 0 0 0 1.3229 0.5387 1.1241 O 0 0 0 0 0 0 3.0119 2.3481 1.7351 O 0 0 0 0 0 0 1.1586 2.8256 0.0259 N 0 0 0 0 0 0 1.0342 4.2089 -0.0465 C 0 0 0 0 0 0 0.8825 4.9294 0.9357 O 0 0 0 0 0 0 1.0957 4.7934 -1.4506 C 0 0 0 0 0 0 -0.8168 7.9092 2.8762 H 0 0 0 0 0 0 -1.0277 6.1749 2.6460 H 0 0 0 0 0 0 -1.7866 7.3087 1.5287 H 0 0 0 0 0 0 -4.3956 8.1664 2.4156 H 0 0 0 0 0 0 -5.7280 7.5749 4.7397 H 0 0 0 0 0 0 -4.7881 6.5078 7.1479 H 0 0 0 0 0 0 -3.4906 5.0021 8.3178 H 0 0 0 0 0 0 -3.1046 4.1888 5.2131 H 0 0 0 0 0 0 -2.7998 2.7221 3.3992 H 0 0 0 0 0 0 -1.2359 1.8507 1.6721 H 0 0 0 0 0 0 2.1149 3.3115 3.9423 H 0 0 0 0 0 0 0.5918 4.1817 5.6754 H 0 0 0 0 0 0 1.3498 2.2781 -0.8069 H 0 0 0 0 0 0 2.0623 4.5836 -1.9085 H 0 0 0 0 0 0 0.3078 4.3750 -2.0765 H 0 0 0 0 0 0 0.9648 5.8752 -1.4143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03852795 > -41.8 > 9.89342e-05 > 1 > ZINC03852795-1498 $$$$ ZINC03852870 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.5225 7.9950 -1.4004 C 0 0 0 0 0 0 3.6564 7.1187 -0.8846 C 0 0 0 0 0 0 3.4696 5.8490 -0.4789 C 0 0 0 0 0 0 2.2658 5.1683 -0.4797 N 0 0 0 0 0 0 2.1696 3.8263 -0.1299 N 0 0 0 0 0 0 1.0446 3.1405 -0.3692 C 0 0 0 0 0 0 0.0498 3.6599 -0.8750 O 0 0 0 0 0 0 1.0334 1.7097 0.0897 C 0 0 0 0 0 0 -0.1723 1.1286 0.5378 C 0 0 0 0 0 0 -0.2073 -0.2169 0.9556 C 0 0 0 0 0 0 0.9612 -1.0124 0.9234 C 0 0 0 0 0 0 2.1642 -0.4320 0.4581 C 0 0 0 0 0 0 2.2014 0.9140 0.0403 C 0 0 0 0 0 0 0.9252 -2.4234 1.3612 N 0 3 0 0 0 0 -0.1431 -2.8819 1.7533 O 0 0 0 0 0 0 1.9673 -3.0698 1.3152 O 0 5 0 0 0 0 5.0384 7.7579 -0.8249 C 0 0 0 0 0 0 5.3199 8.8025 -1.8923 C 0 0 0 0 0 0 5.5874 8.3914 -3.2246 C 0 0 0 0 0 0 5.8491 9.3436 -4.2361 C 0 0 0 0 0 0 5.8360 10.7002 -3.8768 C 0 0 0 0 0 0 5.5780 11.1042 -2.5833 C 0 0 0 0 0 0 5.3153 10.1796 -1.5601 C 0 0 0 0 0 0 5.6251 12.4585 -2.5118 O 0 0 0 0 0 0 5.9226 12.9008 -3.8114 C 0 0 0 0 0 0 6.0536 11.7879 -4.6584 O 0 0 0 0 0 0 2.4906 8.9303 -0.8410 H 0 0 0 0 0 0 2.6744 8.2359 -2.4529 H 0 0 0 0 0 0 1.5449 7.5243 -1.3083 H 0 0 0 0 0 0 4.3013 5.2661 -0.1075 H 0 0 0 0 0 0 1.4269 5.5736 -0.8857 H 0 0 0 0 0 0 2.9598 3.4213 0.3471 H 0 0 0 0 0 0 -1.0780 1.7200 0.5607 H 0 0 0 0 0 0 -1.1405 -0.6406 1.2990 H 0 0 0 0 0 0 3.0659 -1.0265 0.4142 H 0 0 0 0 0 0 3.1314 1.3205 -0.3305 H 0 0 0 0 0 0 5.1420 8.2256 0.1549 H 0 0 0 0 0 0 5.8085 6.9866 -0.8723 H 0 0 0 0 0 0 5.5865 7.3402 -3.4741 H 0 0 0 0 0 0 6.0512 9.0420 -5.2530 H 0 0 0 0 0 0 5.1124 10.5197 -0.5555 H 0 0 0 0 0 0 6.8562 13.4644 -3.8011 H 0 0 0 0 0 0 5.1177 13.5421 -4.1724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03852870 > 40.8023 > 8.47173e-05 > 1 > ZINC03852870-1499 $$$$ ZINC03853116 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0744 6.1312 1.0353 C 0 0 0 0 0 0 -3.0457 5.5902 0.1540 O 0 0 0 0 0 0 -2.8960 4.2856 -0.2707 C 0 0 0 0 0 0 -1.8099 3.4541 0.0969 C 0 0 0 0 0 0 -1.7204 2.1274 -0.3725 C 0 0 0 0 0 0 -2.7181 1.6309 -1.2388 C 0 0 0 0 0 0 -3.8194 2.4384 -1.6082 C 0 0 0 0 0 0 -3.8898 3.7580 -1.1228 C 0 0 0 0 0 0 -4.9563 4.5159 -1.5035 O 0 0 0 0 0 0 -4.8484 2.0249 -2.4306 O 0 0 0 0 0 0 -4.9093 0.6483 -2.7745 C 0 0 0 0 0 0 -0.5537 1.3166 0.0217 C 0 0 0 0 0 0 -0.4793 0.0633 0.5450 C 0 0 0 0 0 0 0.8495 -0.5222 0.7595 C 0 0 0 0 0 0 1.9110 0.0433 0.4996 O 0 0 0 0 0 0 0.8922 -1.7598 1.2559 N 0 0 0 0 0 0 -0.1458 -2.5267 1.6003 C 0 0 0 0 0 0 0.0764 -3.6550 2.0348 O 0 0 0 0 0 0 -1.3937 -2.0086 1.4419 N 0 0 0 0 0 0 -1.6413 -0.7532 0.9617 C 0 0 0 0 0 0 -2.8024 -0.3424 0.8834 O 0 0 0 0 0 0 -2.5298 -2.8047 1.9637 C 0 0 0 0 0 0 -2.8107 -2.5373 3.4361 C 0 0 0 0 0 0 -2.1795 -3.3129 4.4316 C 0 0 0 0 0 0 -2.4260 -3.0545 5.7939 C 0 0 0 0 0 0 -3.3043 -2.0192 6.1672 C 0 0 0 0 0 0 -3.9361 -1.2425 5.1771 C 0 0 0 0 0 0 -3.6899 -1.5008 3.8149 C 0 0 0 0 0 0 -2.0259 5.5692 1.9689 H 0 0 0 0 0 0 -1.0866 6.1552 0.5734 H 0 0 0 0 0 0 -2.3471 7.1571 1.2825 H 0 0 0 0 0 0 -1.0294 3.8190 0.7462 H 0 0 0 0 0 0 -2.6267 0.6209 -1.6053 H 0 0 0 0 0 0 -5.5105 3.9868 -2.0587 H 0 0 0 0 0 0 -4.9333 0.0146 -1.8863 H 0 0 0 0 0 0 -5.8217 0.4580 -3.3396 H 0 0 0 0 0 0 -4.0665 0.3582 -3.4029 H 0 0 0 0 0 0 0.3802 1.8058 -0.2207 H 0 0 0 0 0 0 1.8067 -2.1602 1.3922 H 0 0 0 0 0 0 -3.4432 -2.6256 1.3934 H 0 0 0 0 0 0 -2.3608 -3.8749 1.8283 H 0 0 0 0 0 0 -1.5021 -4.1086 4.1543 H 0 0 0 0 0 0 -1.9409 -3.6518 6.5523 H 0 0 0 0 0 0 -3.4943 -1.8215 7.2123 H 0 0 0 0 0 0 -4.6109 -0.4480 5.4614 H 0 0 0 0 0 0 -4.1785 -0.8981 3.0619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03853116 > -24.4225 > 9.80232e-05 > 1 > ZINC03853116-1500 $$$$ ZINC03853152 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1574 0.2577 0.4888 C 0 0 0 0 0 0 -1.0854 0.1207 -0.5936 C 0 0 0 0 0 0 -1.2270 1.2037 -1.5007 O 0 0 0 0 0 0 -0.3572 1.2747 -2.5704 C 0 0 0 0 0 0 0.6833 0.3479 -2.8285 C 0 0 0 0 0 0 1.5265 0.4974 -3.9512 C 0 0 0 0 0 0 1.3261 1.5929 -4.8196 C 0 0 0 0 0 0 0.2963 2.5193 -4.5729 C 0 0 0 0 0 0 -0.5369 2.3554 -3.4535 C 0 0 0 0 0 0 -1.5361 3.2427 -3.1983 O 0 0 0 0 0 0 2.5914 -0.4987 -4.1647 C 0 0 0 0 0 0 3.0253 -1.0732 -5.3106 C 0 0 0 0 0 0 2.4973 -0.9691 -6.6596 C 0 0 0 0 0 0 1.5248 -0.3547 -7.0872 O 0 0 0 0 0 0 3.2816 -1.7311 -7.4104 N 0 0 0 0 0 0 4.2628 -2.3706 -6.6623 N 0 0 0 0 0 0 4.1433 -1.9977 -5.3752 C 0 0 0 0 0 0 4.8556 -2.3663 -4.4407 O 0 0 0 0 0 0 5.2079 -3.2466 -7.2716 C 0 0 0 0 0 0 5.7521 -4.3477 -6.5697 C 0 0 0 0 0 0 6.6642 -5.2154 -7.1998 C 0 0 0 0 0 0 7.0408 -4.9954 -8.5375 C 0 0 0 0 0 0 6.5062 -3.9032 -9.2491 C 0 0 0 0 0 0 5.5903 -3.0363 -8.6181 C 0 0 0 0 0 0 6.9132 -3.6627 -10.6887 C 0 0 0 0 0 0 -2.0482 1.1977 1.0299 H 0 0 0 0 0 0 -3.1568 0.2348 0.0537 H 0 0 0 0 0 0 -2.0881 -0.5552 1.2117 H 0 0 0 0 0 0 -1.2084 -0.8308 -1.1134 H 0 0 0 0 0 0 -0.0960 0.1353 -0.1338 H 0 0 0 0 0 0 0.8508 -0.4940 -2.1753 H 0 0 0 0 0 0 1.9633 1.7388 -5.6788 H 0 0 0 0 0 0 0.1456 3.3540 -5.2413 H 0 0 0 0 0 0 -1.9849 2.9593 -2.4132 H 0 0 0 0 0 0 3.1421 -0.7464 -3.2675 H 0 0 0 0 0 0 3.2054 -1.9954 -8.3790 H 0 0 0 0 0 0 5.4742 -4.5433 -5.5439 H 0 0 0 0 0 0 7.0750 -6.0524 -6.6539 H 0 0 0 0 0 0 7.7421 -5.6675 -9.0117 H 0 0 0 0 0 0 5.1988 -2.1977 -9.1746 H 0 0 0 0 0 0 6.2088 -4.1465 -11.3658 H 0 0 0 0 0 0 6.9326 -2.5963 -10.9157 H 0 0 0 0 0 0 7.9080 -4.0639 -10.8857 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03853152 > 8.14732 > 5.79202e-05 > 1 > ZINC03853152-1501 $$$$ ZINC03853153 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 5.4185 8.0709 2.7085 C 0 0 0 0 0 0 4.6852 6.8635 2.1219 C 0 0 0 0 0 0 5.5839 6.1656 1.2727 O 0 0 0 0 0 0 5.1286 5.0271 0.6386 C 0 0 0 0 0 0 3.8171 4.5042 0.7601 C 0 0 0 0 0 0 3.4383 3.3291 0.0752 C 0 0 0 0 0 0 4.3838 2.6774 -0.7464 C 0 0 0 0 0 0 5.6887 3.1876 -0.8746 C 0 0 0 0 0 0 6.0525 4.3556 -0.1835 C 0 0 0 0 0 0 7.3090 4.8646 -0.2975 O 0 0 0 0 0 0 2.0592 2.8362 0.2375 C 0 0 0 0 0 0 1.6027 1.5725 0.3977 C 0 0 0 0 0 0 0.1984 1.2343 0.4742 C 0 0 0 0 0 0 -0.7793 1.9755 0.4113 O 0 0 0 0 0 0 0.1469 -0.0797 0.6388 N 0 0 0 0 0 0 1.4152 -0.6427 0.7133 N 0 0 0 0 0 0 2.3397 0.3270 0.5760 C 0 0 0 0 0 0 3.5576 0.1584 0.6100 O 0 0 0 0 0 0 1.5906 -2.0459 0.8919 C 0 0 0 0 0 0 2.6900 -2.5658 1.6144 C 0 0 0 0 0 0 2.8283 -3.9542 1.8017 C 0 0 0 0 0 0 1.8696 -4.8380 1.2728 C 0 0 0 0 0 0 0.7689 -4.3341 0.5521 C 0 0 0 0 0 0 0.6295 -2.9429 0.3676 C 0 0 0 0 0 0 -0.2623 -5.2848 -0.0213 C 0 0 0 0 0 0 6.2887 7.7567 3.2853 H 0 0 0 0 0 0 5.7623 8.7401 1.9196 H 0 0 0 0 0 0 4.7657 8.6402 3.3702 H 0 0 0 0 0 0 3.8136 7.2017 1.5591 H 0 0 0 0 0 0 4.3419 6.2149 2.9294 H 0 0 0 0 0 0 3.0814 4.9901 1.3817 H 0 0 0 0 0 0 4.1172 1.7835 -1.2903 H 0 0 0 0 0 0 6.4092 2.6835 -1.5014 H 0 0 0 0 0 0 7.3600 5.6407 0.2439 H 0 0 0 0 0 0 1.3073 3.6081 0.1449 H 0 0 0 0 0 0 -0.6333 -0.6952 0.8009 H 0 0 0 0 0 0 3.4365 -1.9080 2.0365 H 0 0 0 0 0 0 3.6732 -4.3406 2.3532 H 0 0 0 0 0 0 1.9859 -5.9023 1.4219 H 0 0 0 0 0 0 -0.2137 -2.5736 -0.1969 H 0 0 0 0 0 0 -1.0809 -5.4243 0.6851 H 0 0 0 0 0 0 -0.6738 -4.8979 -0.9541 H 0 0 0 0 0 0 0.1793 -6.2597 -0.2305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03853153 > 8.29524 > 0.000127076 > 1 > ZINC03853153-1502 $$$$ ZINC03853628 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.9724 1.5606 -1.2918 C 0 0 0 0 0 0 1.5788 2.0858 -0.9968 C 0 0 0 0 0 0 0.5966 1.2012 -0.5072 C 0 0 0 0 0 0 -0.7033 1.6611 -0.2282 C 0 0 0 0 0 0 -1.0440 3.0162 -0.4384 C 0 0 0 0 0 0 -0.0546 3.9014 -0.9263 C 0 0 0 0 0 0 1.2506 3.4453 -1.2085 C 0 0 0 0 0 0 2.2836 4.4225 -1.7417 C 0 0 0 0 0 0 -2.3468 3.5095 -0.1362 N 0 0 0 0 0 0 -3.5388 2.8881 -0.2185 C 0 0 0 0 0 0 -3.7138 1.7335 -0.6048 O 0 0 0 0 0 0 -4.5381 3.8622 0.2039 C 0 0 0 0 0 0 -5.8835 3.7442 0.2896 C 0 0 0 0 0 0 -6.7421 2.5626 0.0958 C 0 0 0 0 0 0 -6.4026 1.2888 0.6018 C 0 0 0 0 0 0 -7.2565 0.1896 0.3967 C 0 0 0 0 0 0 -8.4568 0.3606 -0.3133 C 0 0 0 0 0 0 -8.8209 1.6201 -0.8254 C 0 0 0 0 0 0 -7.9534 2.7202 -0.6124 C 0 0 0 0 0 0 -10.0193 1.6855 -1.5071 O 0 0 0 0 0 0 -10.4069 2.9384 -2.0517 C 0 0 0 0 0 0 -9.2950 -0.6913 -0.5183 O 0 0 0 0 0 0 -3.8229 5.0844 0.4988 C 0 0 0 0 0 0 -4.2647 6.1647 0.8824 O 0 0 0 0 0 0 -2.5424 4.8200 0.2828 N 0 0 0 0 0 0 3.2185 1.7005 -2.3445 H 0 0 0 0 0 0 3.7144 2.0836 -0.6883 H 0 0 0 0 0 0 3.0524 0.4961 -1.0697 H 0 0 0 0 0 0 0.8323 0.1598 -0.3418 H 0 0 0 0 0 0 -1.4320 0.9593 0.1516 H 0 0 0 0 0 0 -0.2953 4.9382 -1.1070 H 0 0 0 0 0 0 2.6412 4.1025 -2.7207 H 0 0 0 0 0 0 1.8698 5.4253 -1.8502 H 0 0 0 0 0 0 3.1359 4.4845 -1.0648 H 0 0 0 0 0 0 -6.4208 4.6243 0.6157 H 0 0 0 0 0 0 -5.4878 1.1429 1.1564 H 0 0 0 0 0 0 -6.9908 -0.7833 0.7829 H 0 0 0 0 0 0 -8.1975 3.7006 -0.9904 H 0 0 0 0 0 0 -9.6814 3.2968 -2.7833 H 0 0 0 0 0 0 -11.3631 2.8287 -2.5633 H 0 0 0 0 0 0 -10.5354 3.6897 -1.2713 H 0 0 0 0 0 0 -10.0375 -0.3821 -1.0192 H 0 0 0 0 0 0 -1.7177 5.3809 0.4199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 M END > ZINC03853628 > 7.35255 > 8.95808e-05 > 1 > ZINC03853628-1503 $$$$ ZINC03853646 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.1797 11.7244 1.1929 C 0 0 0 0 0 0 1.0539 10.8450 0.6463 C 0 0 0 0 0 0 1.4947 9.4954 0.6632 O 0 0 0 0 0 0 0.6259 8.5210 0.2137 C 0 0 0 0 0 0 -0.6780 8.7717 -0.2770 C 0 0 0 0 0 0 -1.4836 7.7042 -0.7153 C 0 0 0 0 0 0 -0.9995 6.3836 -0.6652 C 0 0 0 0 0 0 0.2946 6.1100 -0.1723 C 0 0 0 0 0 0 1.0959 7.1930 0.2577 C 0 0 0 0 0 0 2.3568 6.9920 0.7359 O 0 0 0 0 0 0 0.8346 4.7375 -0.1001 C 0 0 0 0 0 0 0.2311 3.5817 0.2626 C 0 0 0 0 0 0 -1.0992 3.3596 0.8014 C 0 0 0 0 0 0 -1.9981 4.1555 1.0588 O 0 0 0 0 0 0 -1.1862 2.0528 1.0121 N 0 0 0 0 0 0 -0.0061 1.3914 0.6949 N 0 0 0 0 0 0 0.8849 2.2852 0.2286 C 0 0 0 0 0 0 2.0240 2.0342 -0.1662 O 0 0 0 0 0 0 0.1220 -0.0190 0.8581 C 0 0 0 0 0 0 1.3664 -0.6151 1.1725 C 0 0 0 0 0 0 1.4666 -2.0082 1.3529 C 0 0 0 0 0 0 0.3248 -2.8208 1.2253 C 0 0 0 0 0 0 -0.9186 -2.2384 0.9167 C 0 0 0 0 0 0 -1.0208 -0.8451 0.7365 C 0 0 0 0 0 0 2.4353 11.4416 2.2143 H 0 0 0 0 0 0 3.0790 11.6312 0.5837 H 0 0 0 0 0 0 1.8866 12.7743 1.1994 H 0 0 0 0 0 0 0.8086 11.1534 -0.3712 H 0 0 0 0 0 0 0.1628 10.9630 1.2650 H 0 0 0 0 0 0 -1.0827 9.7703 -0.3289 H 0 0 0 0 0 0 -2.4780 7.8962 -1.0910 H 0 0 0 0 0 0 -1.6309 5.5814 -1.0162 H 0 0 0 0 0 0 2.7106 7.8377 0.9756 H 0 0 0 0 0 0 1.8577 4.6613 -0.4426 H 0 0 0 0 0 0 -1.9066 1.5081 1.4564 H 0 0 0 0 0 0 2.2567 -0.0122 1.2826 H 0 0 0 0 0 0 2.4230 -2.4521 1.5897 H 0 0 0 0 0 0 0.4041 -3.8900 1.3620 H 0 0 0 0 0 0 -1.7945 -2.8629 0.8140 H 0 0 0 0 0 0 -1.9840 -0.4261 0.4861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 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 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853646 > 12.0862 > 0.00014677 > 1 > ZINC03853646-1504 $$$$ ZINC03853647 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.9477 13.7696 -2.3890 C 0 0 0 0 0 0 3.1503 12.8198 -1.4937 C 0 0 0 0 0 0 3.7647 11.5407 -1.5422 O 0 0 0 0 0 0 3.2001 10.5188 -0.8051 C 0 0 0 0 0 0 2.0516 10.6565 0.0109 C 0 0 0 0 0 0 1.5582 9.5495 0.7264 C 0 0 0 0 0 0 2.2007 8.3009 0.6320 C 0 0 0 0 0 0 3.3418 8.1391 -0.1829 C 0 0 0 0 0 0 3.8318 9.2617 -0.8893 C 0 0 0 0 0 0 4.9359 9.1687 -1.6838 O 0 0 0 0 0 0 4.0395 6.8442 -0.3077 C 0 0 0 0 0 0 3.5389 5.5929 -0.4309 C 0 0 0 0 0 0 4.3617 4.4039 -0.4841 C 0 0 0 0 0 0 5.5834 4.3004 -0.4095 O 0 0 0 0 0 0 3.5247 3.3872 -0.6335 N 0 0 0 0 0 0 2.2037 3.8100 -0.7138 N 0 0 0 0 0 0 2.1593 5.1508 -0.5959 C 0 0 0 0 0 0 1.1347 5.8319 -0.6298 O 0 0 0 0 0 0 1.1381 2.8776 -0.8768 C 0 0 0 0 0 0 1.2554 1.5780 -0.3291 C 0 0 0 0 0 0 0.2234 0.6345 -0.4995 C 0 0 0 0 0 0 -0.9337 0.9773 -1.2236 C 0 0 0 0 0 0 -1.0582 2.2652 -1.7770 C 0 0 0 0 0 0 -0.0277 3.2099 -1.6069 C 0 0 0 0 0 0 4.9801 13.8525 -2.0488 H 0 0 0 0 0 0 3.9612 13.4152 -3.4199 H 0 0 0 0 0 0 3.5119 14.7687 -2.3838 H 0 0 0 0 0 0 2.1194 12.7614 -1.8468 H 0 0 0 0 0 0 3.1417 13.2002 -0.4710 H 0 0 0 0 0 0 1.5326 11.5974 0.1065 H 0 0 0 0 0 0 0.6826 9.6554 1.3501 H 0 0 0 0 0 0 1.8111 7.4671 1.1966 H 0 0 0 0 0 0 5.0848 10.0217 -2.0685 H 0 0 0 0 0 0 5.1154 6.9291 -0.2361 H 0 0 0 0 0 0 3.6991 2.4065 -0.7783 H 0 0 0 0 0 0 2.1265 1.2943 0.2427 H 0 0 0 0 0 0 0.3173 -0.3531 -0.0710 H 0 0 0 0 0 0 -1.7263 0.2540 -1.3534 H 0 0 0 0 0 0 -1.9450 2.5314 -2.3339 H 0 0 0 0 0 0 -0.1432 4.1901 -2.0476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 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 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853647 > 12.1818 > 0.000112375 > 1 > ZINC03853647-1505 $$$$ ZINC03853684 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.0535 7.2332 -1.6651 C 0 0 0 0 0 0 5.7359 6.2490 -0.9045 O 0 0 0 0 0 0 4.9986 5.2336 -0.3296 C 0 0 0 0 0 0 3.5920 5.1133 -0.4469 C 0 0 0 0 0 0 2.8980 4.0505 0.1683 C 0 0 0 0 0 0 3.6217 3.0983 0.9172 C 0 0 0 0 0 0 5.0283 3.1883 1.0362 C 0 0 0 0 0 0 5.6974 4.2599 0.4154 C 0 0 0 0 0 0 7.0512 4.3261 0.5558 O 0 0 0 0 0 0 5.8102 2.2899 1.7346 O 0 0 0 0 0 0 5.1946 1.0926 2.1884 C 0 0 0 0 0 0 1.4347 3.9828 0.0001 C 0 0 0 0 0 0 0.6282 2.9135 -0.1976 C 0 0 0 0 0 0 0.9670 1.5165 -0.4099 C 0 0 0 0 0 0 2.0596 0.9571 -0.4343 O 0 0 0 0 0 0 -0.1889 0.8917 -0.5914 N 0 0 0 0 0 0 -1.2718 1.7595 -0.5186 N 0 0 0 0 0 0 -0.8184 3.0052 -0.2900 C 0 0 0 0 0 0 -1.5051 4.0220 -0.1868 O 0 0 0 0 0 0 -2.6079 1.2995 -0.7068 C 0 0 0 0 0 0 -3.6994 1.9183 -0.0523 C 0 0 0 0 0 0 -5.0094 1.4338 -0.2328 C 0 0 0 0 0 0 -5.2432 0.3239 -1.0657 C 0 0 0 0 0 0 -4.1650 -0.3016 -1.7186 C 0 0 0 0 0 0 -2.8540 0.1811 -1.5387 C 0 0 0 0 0 0 4.5439 6.7918 -2.5225 H 0 0 0 0 0 0 4.3329 7.7796 -1.0553 H 0 0 0 0 0 0 5.7755 7.9548 -2.0470 H 0 0 0 0 0 0 3.0213 5.8321 -1.0137 H 0 0 0 0 0 0 3.0812 2.3045 1.4063 H 0 0 0 0 0 0 7.3262 3.5859 1.0770 H 0 0 0 0 0 0 5.9521 0.4388 2.6203 H 0 0 0 0 0 0 4.4547 1.2958 2.9635 H 0 0 0 0 0 0 4.7193 0.5505 1.3691 H 0 0 0 0 0 0 0.9404 4.9385 0.1119 H 0 0 0 0 0 0 -0.3961 -0.0831 -0.7344 H 0 0 0 0 0 0 -3.5461 2.7681 0.5976 H 0 0 0 0 0 0 -5.8355 1.9164 0.2695 H 0 0 0 0 0 0 -6.2496 -0.0452 -1.2050 H 0 0 0 0 0 0 -4.3454 -1.1508 -2.3621 H 0 0 0 0 0 0 -2.0476 -0.3088 -2.0638 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 M END > ZINC03853684 > 18.3432 > 7.34292e-05 > 1 > ZINC03853684-1506 $$$$ ZINC03853685 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.3860 5.9557 1.5169 C 0 0 0 0 0 0 6.7003 5.7949 1.0022 O 0 0 0 0 0 0 7.0223 4.5778 0.4355 C 0 0 0 0 0 0 6.2151 3.4194 0.5212 C 0 0 0 0 0 0 6.6084 2.2173 -0.1046 C 0 0 0 0 0 0 7.8338 2.1738 -0.8018 C 0 0 0 0 0 0 8.6672 3.3160 -0.8880 C 0 0 0 0 0 0 8.2422 4.5078 -0.2632 C 0 0 0 0 0 0 9.0037 5.6366 -0.3197 O 0 0 0 0 0 0 9.8772 3.3389 -1.5518 O 0 0 0 0 0 0 10.3163 2.1550 -2.1985 C 0 0 0 0 0 0 5.7875 0.9935 -0.0576 C 0 0 0 0 0 0 4.4459 0.8386 -0.1526 C 0 0 0 0 0 0 3.7810 -0.4399 -0.0236 C 0 0 0 0 0 0 4.2667 -1.5423 0.2154 O 0 0 0 0 0 0 2.4902 -0.2017 -0.2063 N 0 0 0 0 0 0 2.2396 1.1442 -0.4451 N 0 0 0 0 0 0 3.4049 1.8196 -0.4385 C 0 0 0 0 0 0 3.5280 3.0244 -0.6558 O 0 0 0 0 0 0 0.9172 1.6199 -0.6852 C 0 0 0 0 0 0 -0.0346 0.7676 -1.2942 C 0 0 0 0 0 0 -1.3526 1.2117 -1.5176 C 0 0 0 0 0 0 -1.7353 2.5093 -1.1304 C 0 0 0 0 0 0 -0.7984 3.3634 -0.5199 C 0 0 0 0 0 0 0.5200 2.9213 -0.2962 C 0 0 0 0 0 0 5.2237 5.3280 2.3940 H 0 0 0 0 0 0 5.2428 6.9918 1.8231 H 0 0 0 0 0 0 4.6295 5.7265 0.7643 H 0 0 0 0 0 0 5.2901 3.4366 1.0739 H 0 0 0 0 0 0 8.1183 1.2454 -1.2716 H 0 0 0 0 0 0 8.5452 6.3205 0.1462 H 0 0 0 0 0 0 11.2788 2.3427 -2.6741 H 0 0 0 0 0 0 10.4538 1.3397 -1.4871 H 0 0 0 0 0 0 9.6190 1.8443 -2.9776 H 0 0 0 0 0 0 6.3572 0.0965 0.1449 H 0 0 0 0 0 0 1.6909 -0.8111 -0.1486 H 0 0 0 0 0 0 0.2358 -0.2274 -1.6150 H 0 0 0 0 0 0 -2.0709 0.5577 -1.9911 H 0 0 0 0 0 0 -2.7461 2.8509 -1.3037 H 0 0 0 0 0 0 -1.0895 4.3606 -0.2224 H 0 0 0 0 0 0 1.2189 3.5943 0.1796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 M END > ZINC03853685 > 18.4761 > 6.99336e-05 > 1 > ZINC03853685-1507 $$$$ ZINC03853706 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -4.4504 4.9390 -2.3462 C 0 0 0 0 0 0 -3.3670 3.9650 -1.9313 C 0 0 0 0 0 0 -2.0240 4.2064 -2.2814 C 0 0 0 0 0 0 -1.0183 3.2974 -1.9000 C 0 0 0 0 0 0 -1.3433 2.1307 -1.1683 C 0 0 0 0 0 0 -2.6943 1.8974 -0.8197 C 0 0 0 0 0 0 -3.6990 2.8070 -1.2010 C 0 0 0 0 0 0 -0.3080 1.2353 -0.7697 N 0 0 0 0 0 0 -0.3473 -0.1008 -0.6045 C 0 0 0 0 0 0 -1.3323 -0.8121 -0.7960 O 0 0 0 0 0 0 0.9937 -0.5028 -0.1972 C 0 0 0 0 0 0 1.4842 -1.7328 0.0815 C 0 0 0 0 0 0 0.7883 -3.0282 0.1735 C 0 0 0 0 0 0 -0.4656 -3.1708 0.8071 C 0 0 0 0 0 0 -1.0907 -4.4293 0.8756 C 0 0 0 0 0 0 -0.4619 -5.5529 0.3130 C 0 0 0 0 0 0 0.7896 -5.4394 -0.3210 C 0 0 0 0 0 0 1.4101 -4.1668 -0.3837 C 0 0 0 0 0 0 1.3250 -6.6006 -0.8410 O 0 0 0 0 0 0 2.5788 -6.5168 -1.5024 C 0 0 0 0 0 0 -1.0515 -6.7776 0.3728 O 0 0 0 0 0 0 1.7960 0.7007 -0.1771 C 0 0 0 0 0 0 2.9847 0.8321 0.1033 O 0 0 0 0 0 0 0.9820 1.6886 -0.5207 N 0 0 0 0 0 0 -4.8626 4.6527 -3.3141 H 0 0 0 0 0 0 -5.2619 4.9521 -1.6180 H 0 0 0 0 0 0 -4.0557 5.9523 -2.4267 H 0 0 0 0 0 0 -1.7604 5.0877 -2.8487 H 0 0 0 0 0 0 -0.0001 3.5019 -2.1952 H 0 0 0 0 0 0 -2.9765 1.0206 -0.2546 H 0 0 0 0 0 0 -4.7261 2.6082 -0.9298 H 0 0 0 0 0 0 2.5316 -1.7811 0.3467 H 0 0 0 0 0 0 -0.9578 -2.3186 1.2512 H 0 0 0 0 0 0 -2.0511 -4.5326 1.3583 H 0 0 0 0 0 0 2.3684 -4.0399 -0.8623 H 0 0 0 0 0 0 2.8632 -7.5056 -1.8621 H 0 0 0 0 0 0 2.5299 -5.8533 -2.3670 H 0 0 0 0 0 0 3.3637 -6.1738 -0.8268 H 0 0 0 0 0 0 -0.4847 -7.3984 -0.0645 H 0 0 0 0 0 0 1.1337 2.6824 -0.5754 H 0 0 0 0 0 0 1 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 24 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 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 17 2 0 0 0 16 21 1 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 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853706 > 8.99196 > 0.000108811 > 1 > ZINC03853706-1508 $$$$ ZINC03853719 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -11.8476 3.5659 0.2304 C 0 0 0 0 0 0 -11.4019 4.8827 -0.4111 C 0 0 0 0 0 0 -9.9954 5.0065 -0.2913 O 0 0 0 0 0 0 -9.3814 6.0950 -0.7928 C 0 0 0 0 0 0 -9.9779 7.0133 -1.3576 O 0 0 0 0 0 0 -7.9024 6.0759 -0.5922 C 0 0 0 0 0 0 -7.1245 7.1508 -1.0765 C 0 0 0 0 0 0 -5.7263 7.1626 -0.9056 C 0 0 0 0 0 0 -5.0738 6.0940 -0.2486 C 0 0 0 0 0 0 -5.8517 5.0196 0.2410 C 0 0 0 0 0 0 -7.2498 5.0091 0.0694 C 0 0 0 0 0 0 -3.6606 6.1342 -0.0640 N 0 0 0 0 0 0 -2.7744 5.1213 -0.0118 C 0 0 0 0 0 0 -3.0486 3.9280 -0.1285 O 0 0 0 0 0 0 -1.4650 5.7324 0.1806 C 0 0 0 0 0 0 -0.2464 5.1533 0.2851 C 0 0 0 0 0 0 0.1105 3.7227 0.3476 C 0 0 0 0 0 0 -0.5931 2.8230 1.1793 C 0 0 0 0 0 0 -0.2275 1.4645 1.2419 C 0 0 0 0 0 0 0.8536 0.9912 0.4757 C 0 0 0 0 0 0 1.5649 1.8785 -0.3529 C 0 0 0 0 0 0 1.1959 3.2354 -0.4190 C 0 0 0 0 0 0 1.8972 4.0683 -1.2417 O 0 0 0 0 0 0 -1.6766 7.1627 0.2039 C 0 0 0 0 0 0 -0.8501 8.0615 0.3346 O 0 0 0 0 0 0 -2.9816 7.3417 0.0567 N 0 0 0 0 0 0 -11.3780 2.7126 -0.2595 H 0 0 0 0 0 0 -11.5825 3.5352 1.2875 H 0 0 0 0 0 0 -12.9278 3.4431 0.1527 H 0 0 0 0 0 0 -11.8913 5.7255 0.0795 H 0 0 0 0 0 0 -11.6874 4.9043 -1.4640 H 0 0 0 0 0 0 -7.6024 7.9745 -1.5893 H 0 0 0 0 0 0 -5.1662 7.9953 -1.3042 H 0 0 0 0 0 0 -5.3875 4.1907 0.7565 H 0 0 0 0 0 0 -7.8117 4.1694 0.4533 H 0 0 0 0 0 0 0.5934 5.8199 0.4255 H 0 0 0 0 0 0 -1.4199 3.1704 1.7805 H 0 0 0 0 0 0 -0.7777 0.7868 1.8785 H 0 0 0 0 0 0 1.1368 -0.0502 0.5208 H 0 0 0 0 0 0 2.3937 1.5175 -0.9442 H 0 0 0 0 0 0 1.5079 4.9268 -1.2974 H 0 0 0 0 0 0 -3.5396 8.1798 0.0650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 42 1 0 0 0 M END > ZINC03853719 > 13.9672 > 9.04985e-05 > 1 > ZINC03853719-1509 $$$$ ZINC03853725 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.3743 -9.5460 -0.5841 C 0 0 0 0 0 0 1.6995 -8.1917 -0.5140 C 0 0 0 0 0 0 0.4626 -8.0491 0.1451 C 0 0 0 0 0 0 -0.1616 -6.7886 0.2146 C 0 0 0 0 0 0 0.4464 -5.6520 -0.3688 C 0 0 0 0 0 0 1.6876 -5.8049 -1.0300 C 0 0 0 0 0 0 2.3107 -7.0656 -1.0996 C 0 0 0 0 0 0 -0.2134 -4.3898 -0.3100 N 0 0 0 0 0 0 0.3106 -3.1510 -0.2417 C 0 0 0 0 0 0 1.5130 -2.8905 -0.2091 O 0 0 0 0 0 0 -0.8193 -2.2309 -0.1906 C 0 0 0 0 0 0 -0.8353 -0.8816 -0.0867 C 0 0 0 0 0 0 0.2784 0.0873 -0.1091 C 0 0 0 0 0 0 1.3589 -0.0323 -1.0095 C 0 0 0 0 0 0 2.4062 0.9078 -1.0017 C 0 0 0 0 0 0 2.3850 1.9850 -0.0962 C 0 0 0 0 0 0 1.3066 2.1294 0.8093 C 0 0 0 0 0 0 0.2655 1.1793 0.7891 C 0 0 0 0 0 0 -0.7572 1.3521 1.6742 O 0 0 0 0 0 0 1.1913 3.1506 1.7312 O 0 0 0 0 0 0 2.2316 4.1156 1.7884 C 0 0 0 0 0 0 -2.0152 -3.0451 -0.2133 C 0 0 0 0 0 0 -3.1930 -2.6965 -0.1967 O 0 0 0 0 0 0 -1.5997 -4.3019 -0.2788 N 0 0 0 0 0 0 2.9646 -9.6403 -1.4961 H 0 0 0 0 0 0 3.0387 -9.6795 0.2700 H 0 0 0 0 0 0 1.6384 -10.3505 -0.5764 H 0 0 0 0 0 0 -0.0103 -8.9052 0.6048 H 0 0 0 0 0 0 -1.1020 -6.7067 0.7387 H 0 0 0 0 0 0 2.1749 -4.9589 -1.4931 H 0 0 0 0 0 0 3.2613 -7.1610 -1.6046 H 0 0 0 0 0 0 -1.8086 -0.4135 -0.0284 H 0 0 0 0 0 0 1.3903 -0.8458 -1.7185 H 0 0 0 0 0 0 3.2288 0.7989 -1.6934 H 0 0 0 0 0 0 3.2055 2.6851 -0.1180 H 0 0 0 0 0 0 -0.5677 2.1262 2.1865 H 0 0 0 0 0 0 3.1881 3.6562 2.0418 H 0 0 0 0 0 0 2.3277 4.6547 0.8449 H 0 0 0 0 0 0 2.0025 4.8470 2.5633 H 0 0 0 0 0 0 -2.1130 -5.1632 -0.3666 H 0 0 0 0 0 0 1 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 24 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 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 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC03853725 > 12.2404 > 9.51537e-05 > 1 > ZINC03853725-1510 $$$$ ZINC03854077 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5283 11.8938 2.4722 C 0 0 0 0 0 0 3.9338 10.4562 2.2185 C 0 0 0 0 0 0 4.4417 9.6674 3.2705 C 0 0 0 0 0 0 4.8158 8.3300 3.0354 C 0 0 0 0 0 0 4.6761 7.7620 1.7521 C 0 0 0 0 0 0 4.1792 8.5622 0.6929 C 0 0 0 0 0 0 3.8055 9.8985 0.9298 C 0 0 0 0 0 0 4.0593 8.0508 -0.5567 F 0 0 0 0 0 0 5.0652 6.4324 1.5562 N 0 0 0 0 0 0 4.1901 5.5633 1.2222 C 0 0 0 0 0 0 4.4863 4.1009 0.9432 C 0 0 0 0 0 0 3.4868 3.2672 0.5834 C 0 0 0 0 0 0 2.1065 3.7060 0.4358 C 0 0 0 0 0 0 1.0406 2.8688 0.0314 C 0 0 0 0 0 0 -0.2386 3.4593 -0.0794 C 0 0 0 0 0 0 -0.4840 4.7617 0.1765 N 0 0 0 0 0 0 0.5447 5.5400 0.5596 C 0 0 0 0 0 0 1.8577 5.0589 0.7093 C 0 0 0 0 0 0 2.8528 5.9158 1.1172 O 0 0 0 0 0 0 0.2201 6.9939 0.8295 C 0 0 0 0 0 0 1.2714 1.3927 -0.2758 C 0 0 0 0 0 0 0.1078 0.6750 -0.6325 O 0 0 0 0 0 0 5.8259 3.4840 1.0201 C 0 0 0 0 0 0 6.0640 2.2912 0.8457 O 0 0 0 0 0 0 6.8489 4.2864 1.2944 N 0 0 0 0 0 0 4.1546 12.3446 3.2427 H 0 0 0 0 0 0 3.6270 12.4941 1.5670 H 0 0 0 0 0 0 2.4904 11.9399 2.8030 H 0 0 0 0 0 0 4.5478 10.0832 4.2625 H 0 0 0 0 0 0 5.2051 7.7355 3.8488 H 0 0 0 0 0 0 3.4234 10.4896 0.1110 H 0 0 0 0 0 0 3.6928 2.2272 0.3805 H 0 0 0 0 0 0 -1.0995 2.8832 -0.3843 H 0 0 0 0 0 0 0.4300 7.2374 1.8707 H 0 0 0 0 0 0 0.8310 7.6372 0.1962 H 0 0 0 0 0 0 -0.8293 7.2120 0.6294 H 0 0 0 0 0 0 1.7134 0.9130 0.5987 H 0 0 0 0 0 0 1.9913 1.3095 -1.0914 H 0 0 0 0 0 0 0.3429 -0.2250 -0.8076 H 0 0 0 0 0 0 6.6666 5.2748 1.4424 H 0 0 0 0 0 0 7.7758 3.8979 1.3466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03854077 > -15.1101 > 0.000124358 > 1 > ZINC03854077-1511 $$$$ ZINC03854082 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.4969 1.7342 -3.5032 C 0 0 0 0 0 0 4.7790 1.4175 -2.0308 C 0 0 0 0 0 0 4.7356 2.6613 -1.1651 C 0 0 0 0 0 0 5.9181 3.3780 -0.8909 C 0 0 0 0 0 0 5.8692 4.5399 -0.0976 C 0 0 0 0 0 0 4.6424 4.9795 0.4354 C 0 0 0 0 0 0 3.4580 4.2544 0.1911 C 0 0 0 0 0 0 3.5072 3.1102 -0.6388 C 0 0 0 0 0 0 2.2589 4.7296 0.7235 N 0 0 0 0 0 0 1.4254 4.0463 1.4133 C 0 0 0 0 0 0 1.5562 2.6962 2.1113 C 0 0 0 0 0 0 0.4397 2.0275 2.4731 C 0 0 0 0 0 0 -0.8968 2.5769 2.2867 C 0 0 0 0 0 0 -2.0970 1.8562 2.4813 C 0 0 0 0 0 0 -3.3073 2.5360 2.2154 C 0 0 0 0 0 0 -3.3660 3.8146 1.7855 N 0 0 0 0 0 0 -2.2108 4.4799 1.6001 C 0 0 0 0 0 0 -0.9496 3.9048 1.8385 C 0 0 0 0 0 0 0.1993 4.6390 1.6522 O 0 0 0 0 0 0 -2.3317 5.9093 1.1167 C 0 0 0 0 0 0 -2.0755 0.4047 2.9484 C 0 0 0 0 0 0 -3.3499 -0.1885 3.0885 O 0 0 0 0 0 0 2.7995 1.9447 2.3116 C 0 0 0 0 0 0 2.9064 0.7229 2.2483 O 0 0 0 0 0 0 3.8517 2.6653 2.6851 N 0 0 0 0 0 0 3.5101 2.1815 -3.6267 H 0 0 0 0 0 0 5.2322 2.4336 -3.9021 H 0 0 0 0 0 0 4.5317 0.8298 -4.1106 H 0 0 0 0 0 0 5.7553 0.9411 -1.9326 H 0 0 0 0 0 0 4.0500 0.6967 -1.6576 H 0 0 0 0 0 0 6.8623 3.0473 -1.2995 H 0 0 0 0 0 0 6.7727 5.0993 0.0960 H 0 0 0 0 0 0 4.6117 5.8800 1.0317 H 0 0 0 0 0 0 2.6021 2.5660 -0.8672 H 0 0 0 0 0 0 0.5148 1.0512 2.9293 H 0 0 0 0 0 0 -4.2639 2.0511 2.3413 H 0 0 0 0 0 0 -1.7715 6.0407 0.1911 H 0 0 0 0 0 0 -3.3712 6.1799 0.9295 H 0 0 0 0 0 0 -1.9278 6.5921 1.8637 H 0 0 0 0 0 0 -1.4964 -0.1872 2.2379 H 0 0 0 0 0 0 -1.5640 0.3495 3.9104 H 0 0 0 0 0 0 -3.2433 -1.0868 3.3675 H 0 0 0 0 0 0 3.8119 3.6728 2.6611 H 0 0 0 0 0 0 4.7245 2.1818 2.8217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854082 > -9.45274 > 7.15258e-05 > 1 > ZINC03854082-1512 $$$$ ZINC03854083 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7764 10.2303 4.9276 C 0 0 0 0 0 0 2.9667 10.0106 3.6455 C 0 0 0 0 0 0 3.8499 9.6151 2.4784 C 0 0 0 0 0 0 4.3650 10.6006 1.6122 C 0 0 0 0 0 0 5.1926 10.2289 0.5356 C 0 0 0 0 0 0 5.5025 8.8727 0.3180 C 0 0 0 0 0 0 4.9820 7.8767 1.1690 C 0 0 0 0 0 0 4.1677 8.2587 2.2612 C 0 0 0 0 0 0 5.3194 6.5410 0.9339 N 0 0 0 0 0 0 4.4059 5.6831 0.6835 C 0 0 0 0 0 0 4.6517 4.2061 0.4351 C 0 0 0 0 0 0 3.6092 3.3780 0.2083 C 0 0 0 0 0 0 2.2267 3.8345 0.1914 C 0 0 0 0 0 0 1.1085 2.9923 -0.0105 C 0 0 0 0 0 0 -0.1689 3.5967 0.0148 C 0 0 0 0 0 0 -0.3661 4.9160 0.2214 N 0 0 0 0 0 0 0.7115 5.6992 0.4105 C 0 0 0 0 0 0 2.0287 5.2065 0.4049 C 0 0 0 0 0 0 3.0777 6.0727 0.6019 O 0 0 0 0 0 0 0.4393 7.1717 0.6356 C 0 0 0 0 0 0 1.2825 1.4951 -0.2440 C 0 0 0 0 0 0 0.0763 0.7817 -0.4229 O 0 0 0 0 0 0 5.9811 3.5627 0.4376 C 0 0 0 0 0 0 6.1869 2.3693 0.2296 O 0 0 0 0 0 0 7.0305 4.3389 0.6860 N 0 0 0 0 0 0 3.1270 10.5139 5.7559 H 0 0 0 0 0 0 4.3090 9.3235 5.2161 H 0 0 0 0 0 0 4.5141 11.0221 4.7949 H 0 0 0 0 0 0 2.4172 10.9182 3.3921 H 0 0 0 0 0 0 2.2166 9.2352 3.8068 H 0 0 0 0 0 0 4.1335 11.6436 1.7738 H 0 0 0 0 0 0 5.5919 10.9849 -0.1243 H 0 0 0 0 0 0 6.1389 8.5982 -0.5106 H 0 0 0 0 0 0 3.7809 7.5072 2.9343 H 0 0 0 0 0 0 3.7782 2.3260 0.0346 H 0 0 0 0 0 0 -1.0683 3.0173 -0.1314 H 0 0 0 0 0 0 0.8551 7.4888 1.5919 H 0 0 0 0 0 0 0.9051 7.7629 -0.1526 H 0 0 0 0 0 0 -0.6301 7.3839 0.6383 H 0 0 0 0 0 0 1.8132 1.0629 0.6056 H 0 0 0 0 0 0 1.9049 1.3443 -1.1273 H 0 0 0 0 0 0 0.2770 -0.1329 -0.5625 H 0 0 0 0 0 0 6.8741 5.3276 0.8632 H 0 0 0 0 0 0 7.9508 3.9316 0.6969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854083 > -19.6997 > 6.44792e-05 > 1 > ZINC03854083-1513 $$$$ ZINC03854084 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 11.3173 5.8796 1.9157 C 0 0 0 0 0 0 10.5225 4.6378 2.3331 C 0 0 0 0 0 0 9.0289 4.8981 2.3432 C 0 0 0 0 0 0 8.2645 4.6818 1.1788 C 0 0 0 0 0 0 6.8788 4.9304 1.1849 C 0 0 0 0 0 0 6.2389 5.3762 2.3644 C 0 0 0 0 0 0 7.0137 5.6244 3.5161 C 0 0 0 0 0 0 8.4002 5.3789 3.5097 C 0 0 0 0 0 0 4.8707 5.6461 2.4048 N 0 0 0 0 0 0 3.9391 4.8308 2.0814 C 0 0 0 0 0 0 3.9470 3.3218 1.8584 C 0 0 0 0 0 0 2.9258 2.7470 1.1865 C 0 0 0 0 0 0 1.7707 3.5030 0.7209 C 0 0 0 0 0 0 0.7663 2.9929 -0.1327 C 0 0 0 0 0 0 -0.2643 3.8803 -0.5176 C 0 0 0 0 0 0 -0.3263 5.1691 -0.1199 N 0 0 0 0 0 0 0.6444 5.6361 0.6871 C 0 0 0 0 0 0 1.7142 4.8413 1.1365 C 0 0 0 0 0 0 2.6682 5.3657 1.9784 O 0 0 0 0 0 0 0.5288 7.0869 1.1030 C 0 0 0 0 0 0 0.8079 1.5485 -0.6202 C 0 0 0 0 0 0 -0.2582 1.1828 -1.4719 O 0 0 0 0 0 0 5.0489 2.4075 2.1758 C 0 0 0 0 0 0 5.3760 1.4327 1.5044 O 0 0 0 0 0 0 5.6556 2.6209 3.3386 N 0 0 0 0 0 0 12.3881 5.6755 1.9131 H 0 0 0 0 0 0 11.0372 6.2064 0.9138 H 0 0 0 0 0 0 11.1369 6.7097 2.5993 H 0 0 0 0 0 0 10.8383 4.3094 3.3241 H 0 0 0 0 0 0 10.7394 3.8118 1.6544 H 0 0 0 0 0 0 8.7382 4.3312 0.2734 H 0 0 0 0 0 0 6.3107 4.7702 0.2799 H 0 0 0 0 0 0 6.5447 6.0080 4.4106 H 0 0 0 0 0 0 8.9806 5.5713 4.4002 H 0 0 0 0 0 0 2.9377 1.6860 0.9834 H 0 0 0 0 0 0 -1.0660 3.5628 -1.1676 H 0 0 0 0 0 0 0.4034 7.1576 2.1831 H 0 0 0 0 0 0 1.4320 7.6298 0.8248 H 0 0 0 0 0 0 -0.3231 7.5716 0.6253 H 0 0 0 0 0 0 0.8003 0.8824 0.2437 H 0 0 0 0 0 0 1.7462 1.3814 -1.1514 H 0 0 0 0 0 0 -0.1465 0.2808 -1.7362 H 0 0 0 0 0 0 5.4642 3.4596 3.8653 H 0 0 0 0 0 0 6.4228 2.0162 3.5832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854084 > -10.2309 > 0.000110427 > 1 > ZINC03854084-1514 $$$$ ZINC03854085 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.0165 12.7394 2.6713 C 0 0 0 0 0 0 3.9525 12.0176 1.8377 C 0 0 0 0 0 0 4.3003 10.5588 1.6149 C 0 0 0 0 0 0 3.8753 9.5800 2.5361 C 0 0 0 0 0 0 4.2023 8.2260 2.3308 C 0 0 0 0 0 0 4.9493 7.8353 1.1959 C 0 0 0 0 0 0 5.3880 8.8201 0.2876 C 0 0 0 0 0 0 5.0620 10.1746 0.4925 C 0 0 0 0 0 0 5.2961 6.5007 0.9745 N 0 0 0 0 0 0 4.3848 5.6427 0.7183 C 0 0 0 0 0 0 4.6323 4.1642 0.4806 C 0 0 0 0 0 0 3.5938 3.3392 0.2263 C 0 0 0 0 0 0 2.2142 3.8006 0.1668 C 0 0 0 0 0 0 1.1016 2.9640 -0.0836 C 0 0 0 0 0 0 -0.1736 3.5731 -0.1035 C 0 0 0 0 0 0 -0.3736 4.8919 0.1026 N 0 0 0 0 0 0 0.6987 5.6697 0.3386 C 0 0 0 0 0 0 2.0134 5.1720 0.3816 C 0 0 0 0 0 0 3.0571 6.0326 0.6278 O 0 0 0 0 0 0 0.4229 7.1418 0.5616 C 0 0 0 0 0 0 1.2790 1.4677 -0.3211 C 0 0 0 0 0 0 0.0780 0.7602 -0.5514 O 0 0 0 0 0 0 5.9600 3.5181 0.5111 C 0 0 0 0 0 0 6.1674 2.3237 0.3106 O 0 0 0 0 0 0 7.0060 4.2928 0.7784 N 0 0 0 0 0 0 5.9887 12.7087 2.1785 H 0 0 0 0 0 0 4.7511 13.7859 2.8216 H 0 0 0 0 0 0 5.1257 12.2780 3.6532 H 0 0 0 0 0 0 3.8373 12.5120 0.8722 H 0 0 0 0 0 0 2.9827 12.0852 2.3323 H 0 0 0 0 0 0 3.3017 9.8640 3.4062 H 0 0 0 0 0 0 3.8744 7.4871 3.0474 H 0 0 0 0 0 0 5.9733 8.5382 -0.5754 H 0 0 0 0 0 0 5.4023 10.9173 -0.2142 H 0 0 0 0 0 0 3.7643 2.2866 0.0579 H 0 0 0 0 0 0 -1.0688 2.9982 -0.2883 H 0 0 0 0 0 0 0.7859 7.4470 1.5429 H 0 0 0 0 0 0 0.9358 7.7373 -0.1934 H 0 0 0 0 0 0 -0.6437 7.3608 0.5061 H 0 0 0 0 0 0 1.7752 1.0275 0.5451 H 0 0 0 0 0 0 1.9342 1.3208 -1.1811 H 0 0 0 0 0 0 0.2806 -0.1542 -0.6890 H 0 0 0 0 0 0 6.8488 5.2828 0.9472 H 0 0 0 0 0 0 7.9250 3.8835 0.8084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03854085 > -20.5726 > 7.93057e-05 > 1 > ZINC03854085-1515 $$$$ ZINC03854086 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.4224 7.1682 0.5258 C 0 0 0 0 0 0 0.7037 5.6960 0.3116 C 0 0 0 0 0 0 2.0216 5.2060 0.3420 C 0 0 0 0 0 0 2.2254 3.8318 0.1486 C 0 0 0 0 0 0 3.6061 3.3748 0.2143 C 0 0 0 0 0 0 4.6417 4.2046 0.4645 C 0 0 0 0 0 0 4.3905 5.6857 0.6822 C 0 0 0 0 0 0 5.2985 6.5482 0.9363 N 0 0 0 0 0 0 4.9414 7.8833 1.1539 C 0 0 0 0 0 0 5.4164 8.8681 0.2622 C 0 0 0 0 0 0 5.0869 10.2243 0.4535 C 0 0 0 0 0 0 4.2865 10.6080 1.5466 C 0 0 0 0 0 0 3.8218 9.6338 2.4511 C 0 0 0 0 0 0 4.1502 8.2781 2.2623 C 0 0 0 0 0 0 3.7041 7.3572 3.1511 F 0 0 0 0 0 0 3.0655 6.0754 0.5555 O 0 0 0 0 0 0 5.9689 3.5592 0.5167 C 0 0 0 0 0 0 6.1845 2.3708 0.2911 O 0 0 0 0 0 0 7.0050 4.3267 0.8379 N 0 0 0 0 0 0 1.1141 2.9871 -0.0794 C 0 0 0 0 0 0 -0.1638 3.5905 -0.0950 C 0 0 0 0 0 0 -0.3676 4.9110 0.0962 N 0 0 0 0 0 0 1.2951 1.4877 -0.2930 C 0 0 0 0 0 0 0.0992 0.7787 -0.5444 O 0 0 0 0 0 0 0.8213 7.4889 1.4882 H 0 0 0 0 0 0 0.8980 7.7581 -0.2574 H 0 0 0 0 0 0 -0.6479 7.3757 0.5116 H 0 0 0 0 0 0 3.7790 2.3201 0.0623 H 0 0 0 0 0 0 6.0321 8.5829 -0.5784 H 0 0 0 0 0 0 5.4505 10.9701 -0.2389 H 0 0 0 0 0 0 4.0341 11.6480 1.6954 H 0 0 0 0 0 0 3.2152 9.9214 3.2967 H 0 0 0 0 0 0 6.8422 5.3116 1.0257 H 0 0 0 0 0 0 7.9220 3.9149 0.8890 H 0 0 0 0 0 0 -1.0583 3.0091 -0.2614 H 0 0 0 0 0 0 1.7705 1.0593 0.5906 H 0 0 0 0 0 0 1.9698 1.3280 -1.1354 H 0 0 0 0 0 0 0.3035 -0.1382 -0.6610 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 22 2 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 2 0 0 0 7 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 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 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03854086 > -15.4264 > 6.89837e-05 > 1 > ZINC03854086-1516 $$$$ ZINC03854221 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -11.3790 -5.6302 0.0827 C 0 0 0 0 0 0 -10.5052 -6.1660 -0.8778 C 0 0 0 0 0 0 -9.2501 -5.5610 -1.0578 C 0 0 0 0 0 0 -8.8442 -4.4885 -0.3508 N 0 0 0 0 0 0 -9.6868 -3.9734 0.5740 C 0 0 0 0 0 0 -10.9618 -4.5114 0.8238 C 0 0 0 0 0 0 -9.1977 -2.7639 1.3537 C 0 0 0 0 0 0 -7.8636 -2.3696 0.9467 N 0 0 0 0 0 0 -7.1707 -1.3482 1.4478 C 0 0 0 0 0 0 -7.6197 -0.6205 2.3349 O 0 0 0 0 0 0 -5.8148 -1.1765 0.8334 C 0 0 0 0 0 0 -4.8607 -0.2262 1.1120 C 0 0 0 0 0 0 -3.8143 -0.5393 0.2539 N 0 0 0 0 0 0 -4.1142 -1.6347 -0.4876 N 0 0 0 0 0 0 -5.3050 -2.0208 -0.1581 N 0 0 0 0 0 0 -2.5625 0.1008 0.0811 C 0 0 0 0 0 0 -2.4925 1.5061 -0.0365 C 0 0 0 0 0 0 -1.2488 2.1435 -0.2087 C 0 0 0 0 0 0 -0.0651 1.3841 -0.2659 C 0 0 0 0 0 0 -0.1314 -0.0312 -0.1769 C 0 0 0 0 0 0 -1.3763 -0.6626 0.0062 C 0 0 0 0 0 0 1.0029 -0.8066 -0.2569 O 0 0 0 0 0 0 2.1396 -0.1335 -0.7870 C 0 0 0 0 0 0 2.2792 1.2425 -0.1173 C 0 0 0 0 0 0 1.1366 2.0361 -0.4186 O 0 0 0 0 0 0 -4.8021 0.8371 2.0156 N 0 0 0 0 0 0 -12.3519 -6.0696 0.2481 H 0 0 0 0 0 0 -10.7879 -7.0249 -1.4678 H 0 0 0 0 0 0 -8.5540 -5.9474 -1.7877 H 0 0 0 0 0 0 -11.6101 -4.0754 1.5700 H 0 0 0 0 0 0 -9.2006 -2.9980 2.4192 H 0 0 0 0 0 0 -9.8877 -1.9333 1.1985 H 0 0 0 0 0 0 -7.4443 -2.9365 0.2177 H 0 0 0 0 0 0 -3.3972 2.0962 0.0009 H 0 0 0 0 0 0 -1.1995 3.2191 -0.2921 H 0 0 0 0 0 0 -1.4162 -1.7389 0.0871 H 0 0 0 0 0 0 3.0269 -0.7388 -0.6013 H 0 0 0 0 0 0 2.0386 -0.0303 -1.8684 H 0 0 0 0 0 0 2.3843 1.1390 0.9637 H 0 0 0 0 0 0 3.1704 1.7539 -0.4813 H 0 0 0 0 0 0 -3.9885 1.4094 2.1886 H 0 0 0 0 0 0 -5.5780 1.0110 2.6449 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 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 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03854221 > -8.97934 > 8.83828e-05 > 1 > ZINC03854221-1517 $$$$ ZINC03854412 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 7.1916 7.2974 1.1290 C 0 0 0 0 0 0 7.8216 5.9915 0.7694 C 0 0 0 0 0 0 7.3355 4.7617 0.3993 C 0 0 0 0 0 0 8.4807 3.9403 0.1794 C 0 0 0 0 0 0 9.5701 4.7196 0.4441 C 0 0 0 0 0 0 9.1847 5.9710 0.8060 O 0 0 0 0 0 0 5.8932 4.4606 0.2559 C 0 0 0 0 0 0 5.0485 5.3370 0.0713 O 0 0 0 0 0 0 5.5543 3.1738 0.3870 N 0 0 0 0 0 0 4.2287 2.7601 0.2970 N 0 0 0 0 0 0 3.8252 1.4374 0.4393 C 0 0 0 0 0 0 2.5370 1.0278 0.3698 C 0 0 0 0 0 0 1.3989 1.9129 0.1369 C 0 0 0 0 0 0 1.4666 3.1327 -0.0214 O 0 0 0 0 0 0 0.2486 1.2190 0.1370 N 0 0 0 0 0 0 -1.0939 1.6682 -0.0394 C 0 0 0 0 0 0 -1.3889 2.8367 -0.7855 C 0 0 0 0 0 0 -2.7181 3.2488 -0.9856 C 0 0 0 0 0 0 -3.7757 2.4902 -0.4586 C 0 0 0 0 0 0 -3.5006 1.3209 0.2732 C 0 0 0 0 0 0 -2.1682 0.8992 0.5027 C 0 0 0 0 0 0 -1.9305 -0.3682 1.2871 C 0 0 0 0 0 0 -0.9879 -1.1200 1.0534 O 0 0 0 0 0 0 -2.7558 -0.5965 2.3019 N 0 0 0 0 0 0 4.9474 0.4381 0.6849 C 0 0 0 0 0 0 6.4611 7.1671 1.9274 H 0 0 0 0 0 0 7.9371 8.0173 1.4666 H 0 0 0 0 0 0 6.6746 7.7235 0.2690 H 0 0 0 0 0 0 8.5064 2.9092 -0.1398 H 0 0 0 0 0 0 10.6381 4.5560 0.4201 H 0 0 0 0 0 0 6.2322 2.4527 0.5723 H 0 0 0 0 0 0 3.5366 3.4954 0.1328 H 0 0 0 0 0 0 2.3422 -0.0277 0.4953 H 0 0 0 0 0 0 0.3237 0.2367 0.3741 H 0 0 0 0 0 0 -0.6036 3.4313 -1.2286 H 0 0 0 0 0 0 -2.9224 4.1431 -1.5562 H 0 0 0 0 0 0 -4.7974 2.8002 -0.6261 H 0 0 0 0 0 0 -4.3311 0.7395 0.6453 H 0 0 0 0 0 0 -3.4754 0.0725 2.5196 H 0 0 0 0 0 0 -2.6052 -1.4191 2.8626 H 0 0 0 0 0 0 5.6703 0.4580 -0.1315 H 0 0 0 0 0 0 5.4623 0.6585 1.6207 H 0 0 0 0 0 0 4.5650 -0.5809 0.7547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 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 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 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 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03854412 > -4.80315 > 0.000109358 > 1 > ZINC03854412-1518 $$$$ ZINC03854526 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.9688 0.6207 2.1496 C 0 0 0 0 0 0 -2.2043 1.6774 1.2379 O 0 0 0 0 0 0 -1.1857 2.0601 0.3861 C 0 0 0 0 0 0 0.1131 1.4941 0.4293 C 0 0 0 0 0 0 1.1257 1.9329 -0.4438 C 0 0 0 0 0 0 0.8256 2.9198 -1.4011 C 0 0 0 0 0 0 -0.4556 3.5000 -1.4698 C 0 0 0 0 0 0 -1.4624 3.0753 -0.5625 C 0 0 0 0 0 0 -0.6787 4.5468 -2.4810 N 0 3 0 0 0 0 -0.1137 5.6272 -2.3074 O 0 0 0 0 0 0 -1.2629 4.2430 -3.5200 O 0 5 0 0 0 0 2.4678 1.3422 -0.3596 C 0 0 0 0 0 0 3.6556 1.9828 -0.2720 C 0 0 0 0 0 0 3.9794 3.3840 -0.1080 C 0 0 0 0 0 0 3.1664 4.4006 0.2276 C 0 0 0 0 0 0 5.3347 3.4876 -0.2392 N 0 0 0 0 0 0 5.8244 4.1601 0.3317 H 0 0 0 0 0 0 5.8885 2.2176 -0.3495 N 0 0 0 0 0 0 4.9211 1.2673 -0.3604 C 0 0 0 0 0 0 5.0951 0.0499 -0.4449 O 0 0 0 0 0 0 7.3022 2.0527 -0.4347 C 0 0 0 0 0 0 7.9510 0.9189 0.1095 C 0 0 0 0 0 0 9.3518 0.7915 0.0345 C 0 0 0 0 0 0 10.1205 1.7972 -0.5809 C 0 0 0 0 0 0 9.4863 2.9316 -1.1212 C 0 0 0 0 0 0 8.0856 3.0600 -1.0458 C 0 0 0 0 0 0 -1.6984 -0.2992 1.6302 H 0 0 0 0 0 0 -1.1880 0.8813 2.8648 H 0 0 0 0 0 0 -2.8815 0.4271 2.7123 H 0 0 0 0 0 0 0.3602 0.7285 1.1456 H 0 0 0 0 0 0 1.5844 3.2587 -2.0894 H 0 0 0 0 0 0 2.4858 0.2684 -0.4850 H 0 0 0 0 0 0 2.1078 4.2642 0.3955 H 0 0 0 0 0 0 3.5433 5.4040 0.3565 H 0 0 0 0 0 0 7.3812 0.1379 0.5922 H 0 0 0 0 0 0 9.8339 -0.0813 0.4501 H 0 0 0 0 0 0 11.1947 1.6969 -0.6405 H 0 0 0 0 0 0 10.0729 3.7030 -1.5985 H 0 0 0 0 0 0 7.6143 3.9310 -1.4777 H 0 0 0 0 0 0 -2.7068 3.6471 -0.5799 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M CHG 3 9 1 11 -1 40 -1 M END > ZINC03854526 > 84.1522 > 9.1298e-05 > 1 > ZINC03854526-1519 $$$$ ZINC03854527 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.7549 5.4562 1.7649 C 0 0 0 0 0 0 -0.0831 5.2306 0.6470 O 0 0 0 0 0 0 -0.0493 3.9895 0.0412 C 0 0 0 0 0 0 1.0018 3.0628 0.2482 C 0 0 0 0 0 0 1.0191 1.8147 -0.4037 C 0 0 0 0 0 0 -0.0461 1.4877 -1.2651 C 0 0 0 0 0 0 -1.1128 2.3830 -1.4848 C 0 0 0 0 0 0 -1.1025 3.6507 -0.8415 C 0 0 0 0 0 0 -2.1823 1.9586 -2.4066 N 0 3 0 0 0 0 -1.8588 1.7245 -3.5723 O 0 0 0 0 0 0 -3.2985 1.7126 -1.9523 O 0 5 0 0 0 0 2.1751 0.9243 -0.1848 C 0 0 0 0 0 0 2.2423 -0.4203 -0.0321 C 0 0 0 0 0 0 3.4491 -1.2046 0.0814 C 0 0 0 0 0 0 4.7161 -0.7566 0.1198 C 0 0 0 0 0 0 3.0690 -2.5111 0.1725 N 0 0 0 0 0 0 3.5894 -3.1523 0.7491 H 0 0 0 0 0 0 1.6829 -2.5915 0.1878 N 0 0 0 0 0 0 1.1246 -1.3578 0.0924 C 0 0 0 0 0 0 -0.0789 -1.1207 0.1650 O 0 0 0 0 0 0 1.0288 -3.8569 0.2889 C 0 0 0 0 0 0 -0.2268 -4.0894 -0.3222 C 0 0 0 0 0 0 -0.8478 -5.3499 -0.2297 C 0 0 0 0 0 0 -0.2196 -6.3969 0.4696 C 0 0 0 0 0 0 1.0320 -6.1813 1.0757 C 0 0 0 0 0 0 1.6539 -4.9204 0.9837 C 0 0 0 0 0 0 0.4866 6.4076 2.2233 H 0 0 0 0 0 0 0.6320 4.6782 2.5195 H 0 0 0 0 0 0 1.8021 5.5157 1.4677 H 0 0 0 0 0 0 1.8239 3.3071 0.8995 H 0 0 0 0 0 0 -0.0594 0.5453 -1.7892 H 0 0 0 0 0 0 3.1124 1.4529 -0.2434 H 0 0 0 0 0 0 4.9517 0.2953 0.0528 H 0 0 0 0 0 0 5.5485 -1.4381 0.2127 H 0 0 0 0 0 0 -0.7274 -3.3032 -0.8701 H 0 0 0 0 0 0 -1.8091 -5.5076 -0.6970 H 0 0 0 0 0 0 -0.6995 -7.3623 0.5413 H 0 0 0 0 0 0 1.5140 -6.9833 1.6153 H 0 0 0 0 0 0 2.6078 -4.7788 1.4666 H 0 0 0 0 0 0 -2.0903 4.5714 -1.0750 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 25 2 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M CHG 3 9 1 11 -1 40 -1 M END > ZINC03854527 > 91.2427 > 8.74581e-05 > 1 > ZINC03854527-1520 $$$$ ZINC03854640 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8358 1.5306 -1.8639 C 0 0 0 0 0 0 1.4581 2.0995 -1.5772 C 0 0 0 0 0 0 0.3164 1.4015 -2.0209 C 0 0 0 0 0 0 -0.9724 1.9055 -1.7670 C 0 0 0 0 0 0 -1.1405 3.1166 -1.0598 C 0 0 0 0 0 0 0.0068 3.8167 -0.6203 C 0 0 0 0 0 0 1.3020 3.3157 -0.8713 C 0 0 0 0 0 0 2.5096 4.0903 -0.3743 C 0 0 0 0 0 0 -2.4351 3.6597 -0.8171 N 0 0 0 0 0 0 -3.5983 3.0259 -0.5735 C 0 0 0 0 0 0 -3.7192 1.8023 -0.4995 O 0 0 0 0 0 0 -4.6024 4.0714 -0.4030 C 0 0 0 0 0 0 -5.9394 3.9699 -0.2265 C 0 0 0 0 0 0 -6.7924 2.7788 -0.0432 C 0 0 0 0 0 0 -6.3974 1.7165 0.7983 C 0 0 0 0 0 0 -7.2185 0.5889 0.9690 C 0 0 0 0 0 0 -8.4494 0.5168 0.2942 C 0 0 0 0 0 0 -8.8714 1.5631 -0.5524 C 0 0 0 0 0 0 -8.0411 2.7068 -0.7130 C 0 0 0 0 0 0 -10.1746 1.4179 -1.2268 N 0 3 0 0 0 0 -10.1899 1.1307 -2.4229 O 0 0 0 0 0 0 -11.1811 1.4255 -0.5170 O 0 5 0 0 0 0 -3.9111 5.3350 -0.5502 C 0 0 0 0 0 0 -4.3352 6.4864 -0.4689 O 0 0 0 0 0 0 -2.6435 5.0301 -0.7866 N 0 0 0 0 0 0 3.4218 2.2308 -2.4593 H 0 0 0 0 0 0 3.3678 1.3327 -0.9333 H 0 0 0 0 0 0 2.7713 0.5935 -2.4175 H 0 0 0 0 0 0 0.4168 0.4716 -2.5615 H 0 0 0 0 0 0 -1.8312 1.3545 -2.1246 H 0 0 0 0 0 0 -0.1036 4.7383 -0.0689 H 0 0 0 0 0 0 3.1474 4.3795 -1.2096 H 0 0 0 0 0 0 2.2137 4.9988 0.1507 H 0 0 0 0 0 0 3.0943 3.4819 0.3159 H 0 0 0 0 0 0 -6.5009 4.8932 -0.1863 H 0 0 0 0 0 0 -5.4602 1.7682 1.3288 H 0 0 0 0 0 0 -6.9032 -0.2158 1.6143 H 0 0 0 0 0 0 -9.0870 -0.3444 0.4174 H 0 0 0 0 0 0 -1.8603 5.6156 -1.0174 H 0 0 0 0 0 0 -8.4377 3.7569 -1.5006 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 M CHG 3 20 1 22 -1 40 -1 M END > ZINC03854640 > 50.6329 > 7.61049e-05 > 1 > ZINC03854640-1521 $$$$ ZINC03854735 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.2819 0.1496 0.3615 C 0 0 0 0 0 0 -1.1695 0.0411 -0.6826 C 0 0 0 0 0 0 -1.2662 1.1573 -1.5547 O 0 0 0 0 0 0 -0.3546 1.2583 -2.5864 C 0 0 0 0 0 0 0.6874 0.3311 -2.8374 C 0 0 0 0 0 0 1.5752 0.5127 -3.9203 C 0 0 0 0 0 0 1.4184 1.6408 -4.7552 C 0 0 0 0 0 0 0.3876 2.5678 -4.5152 C 0 0 0 0 0 0 -0.4902 2.3718 -3.4359 C 0 0 0 0 0 0 -1.4911 3.2592 -3.1875 O 0 0 0 0 0 0 2.6392 -0.4856 -4.1284 C 0 0 0 0 0 0 3.1130 -1.0225 -5.2767 C 0 0 0 0 0 0 2.6394 -0.8644 -6.6405 C 0 0 0 0 0 0 1.6897 -0.2256 -7.0829 O 0 0 0 0 0 0 3.4463 -1.6062 -7.3877 N 0 0 0 0 0 0 4.3916 -2.2827 -6.6256 N 0 0 0 0 0 0 4.2247 -1.9551 -5.3314 C 0 0 0 0 0 0 4.8968 -2.3643 -4.3841 O 0 0 0 0 0 0 5.3530 -3.1455 -7.2286 C 0 0 0 0 0 0 5.8626 -4.2750 -6.5450 C 0 0 0 0 0 0 6.7944 -5.1277 -7.1680 C 0 0 0 0 0 0 7.2246 -4.8640 -8.4816 C 0 0 0 0 0 0 6.7218 -3.7459 -9.1724 C 0 0 0 0 0 0 5.7892 -2.8924 -8.5511 C 0 0 0 0 0 0 -2.1860 1.0685 0.9403 H 0 0 0 0 0 0 -3.2635 0.1523 -0.1127 H 0 0 0 0 0 0 -2.2478 -0.6893 1.0566 H 0 0 0 0 0 0 -1.2800 -0.8899 -1.2410 H 0 0 0 0 0 0 -0.1987 0.0294 -0.1845 H 0 0 0 0 0 0 0.8219 -0.5354 -2.2093 H 0 0 0 0 0 0 2.0900 1.8113 -5.5831 H 0 0 0 0 0 0 0.2704 3.4275 -5.1581 H 0 0 0 0 0 0 -1.9729 2.9523 -2.4314 H 0 0 0 0 0 0 3.1520 -0.7710 -3.2199 H 0 0 0 0 0 0 3.4048 -1.8342 -8.3675 H 0 0 0 0 0 0 5.5435 -4.5038 -5.5381 H 0 0 0 0 0 0 7.1789 -5.9855 -6.6350 H 0 0 0 0 0 0 7.9415 -5.5182 -8.9575 H 0 0 0 0 0 0 7.0557 -3.5408 -10.1795 H 0 0 0 0 0 0 5.4309 -2.0336 -9.0990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 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 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03854735 > 8.86069 > 8.22384e-05 > 1 > ZINC03854735-1522 $$$$ ZINC03854736 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 7.5773 -9.4543 1.8092 C 0 0 0 0 0 0 6.5604 -8.4095 1.3469 C 0 0 0 0 0 0 7.2613 -7.3687 0.6825 O 0 0 0 0 0 0 6.5324 -6.3062 0.1871 C 0 0 0 0 0 0 5.1236 -6.1813 0.2767 C 0 0 0 0 0 0 4.4599 -5.0552 -0.2573 C 0 0 0 0 0 0 5.2181 -4.0487 -0.8946 C 0 0 0 0 0 0 6.6171 -4.1626 -0.9896 C 0 0 0 0 0 0 7.2642 -5.2870 -0.4499 C 0 0 0 0 0 0 8.6160 -5.4149 -0.5348 O 0 0 0 0 0 0 2.9931 -4.9832 -0.1378 C 0 0 0 0 0 0 2.1985 -3.9308 0.1659 C 0 0 0 0 0 0 0.7535 -3.9960 0.1718 C 0 0 0 0 0 0 0.0218 -4.9431 -0.1048 O 0 0 0 0 0 0 0.3345 -2.7924 0.5354 N 0 0 0 0 0 0 1.3935 -1.9243 0.7736 N 0 0 0 0 0 0 2.5546 -2.5789 0.5800 C 0 0 0 0 0 0 3.6755 -2.1045 0.7568 O 0 0 0 0 0 0 1.1697 -0.5794 1.1908 C 0 0 0 0 0 0 0.0166 -0.2626 1.9482 C 0 0 0 0 0 0 -0.2336 1.0644 2.3488 C 0 0 0 0 0 0 0.6621 2.0899 1.9930 C 0 0 0 0 0 0 1.8092 1.7869 1.2364 C 0 0 0 0 0 0 2.0612 0.4606 0.8354 C 0 0 0 0 0 0 8.1223 -9.8706 0.9618 H 0 0 0 0 0 0 8.3042 -9.0157 2.4932 H 0 0 0 0 0 0 7.0838 -10.2768 2.3270 H 0 0 0 0 0 0 6.0209 -8.0156 2.2098 H 0 0 0 0 0 0 5.8383 -8.8734 0.6731 H 0 0 0 0 0 0 4.5287 -6.9412 0.7584 H 0 0 0 0 0 0 4.7347 -3.1828 -1.3214 H 0 0 0 0 0 0 7.1930 -3.3887 -1.4750 H 0 0 0 0 0 0 8.8599 -6.2260 -0.1097 H 0 0 0 0 0 0 2.4888 -5.9025 -0.4027 H 0 0 0 0 0 0 -0.5938 -2.4102 0.6110 H 0 0 0 0 0 0 -0.6794 -1.0318 2.2478 H 0 0 0 0 0 0 -1.1118 1.2965 2.9341 H 0 0 0 0 0 0 0.4715 3.1080 2.3020 H 0 0 0 0 0 0 2.4994 2.5719 0.9623 H 0 0 0 0 0 0 2.9463 0.2550 0.2502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 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 35 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03854736 > 9.02295 > 8.40988e-05 > 1 > ZINC03854736-1523 $$$$ ZINC03854935 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.8860 1.4691 -1.3584 C 0 0 0 0 0 0 1.5135 2.0302 -1.0323 C 0 0 0 0 0 0 0.5073 1.1637 -0.5596 C 0 0 0 0 0 0 -0.7739 1.6573 -0.2526 C 0 0 0 0 0 0 -1.0711 3.0288 -0.4173 C 0 0 0 0 0 0 -0.0577 3.8957 -0.8882 C 0 0 0 0 0 0 1.2286 3.4058 -1.1985 C 0 0 0 0 0 0 2.2881 4.3647 -1.7128 C 0 0 0 0 0 0 -2.3535 3.5553 -0.0859 N 0 0 0 0 0 0 -3.5673 2.9797 -0.1816 C 0 0 0 0 0 0 -3.7837 1.8433 -0.6010 O 0 0 0 0 0 0 -4.5292 3.9740 0.2800 C 0 0 0 0 0 0 -5.8785 3.9060 0.3604 C 0 0 0 0 0 0 -6.7846 2.7706 0.1141 C 0 0 0 0 0 0 -6.4953 1.4558 0.5481 C 0 0 0 0 0 0 -7.3868 0.3963 0.2844 C 0 0 0 0 0 0 -8.5827 0.6496 -0.4127 C 0 0 0 0 0 0 -8.8803 1.9533 -0.8366 C 0 0 0 0 0 0 -7.9916 3.0119 -0.5774 C 0 0 0 0 0 0 -10.0500 2.1433 -1.5011 O 0 0 0 0 0 0 -9.4765 -0.3454 -0.6922 O 0 0 0 0 0 0 -3.7679 5.1565 0.6194 C 0 0 0 0 0 0 -4.1661 6.2349 1.0521 O 0 0 0 0 0 0 -2.4993 4.8550 0.3832 N 0 0 0 0 0 0 3.1261 1.6335 -2.4090 H 0 0 0 0 0 0 3.6509 1.9488 -0.7475 H 0 0 0 0 0 0 2.9332 0.3962 -1.1700 H 0 0 0 0 0 0 0.7102 0.1105 -0.4288 H 0 0 0 0 0 0 -1.5221 0.9689 0.1134 H 0 0 0 0 0 0 -0.2660 4.9449 -1.0343 H 0 0 0 0 0 0 2.6252 4.0637 -2.7049 H 0 0 0 0 0 0 1.9066 5.3833 -1.7860 H 0 0 0 0 0 0 3.1487 4.3779 -1.0437 H 0 0 0 0 0 0 -6.3823 4.7943 0.7169 H 0 0 0 0 0 0 -5.5856 1.2490 1.0918 H 0 0 0 0 0 0 -7.1396 -0.5990 0.6212 H 0 0 0 0 0 0 -8.2389 4.0067 -0.9177 H 0 0 0 0 0 0 -10.4512 1.2827 -1.5461 H 0 0 0 0 0 0 -9.1811 -1.1942 -0.4000 H 0 0 0 0 0 0 -1.6544 5.3807 0.5360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 M END > ZINC03854935 > -4.06578 > 0.000114167 > 1 > ZINC03854935-1524 $$$$ ZINC03854968 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.2019 -6.5303 -1.6564 C 0 0 0 0 0 0 -3.1006 -5.6504 -1.4869 O 0 0 0 0 0 0 -3.0440 -4.8955 -0.3357 C 0 0 0 0 0 0 -4.0227 -4.9273 0.6893 C 0 0 0 0 0 0 -3.8835 -4.1172 1.8334 C 0 0 0 0 0 0 -2.7686 -3.2686 1.9680 C 0 0 0 0 0 0 -1.7878 -3.2308 0.9567 C 0 0 0 0 0 0 -1.9327 -4.0420 -0.1879 C 0 0 0 0 0 0 -0.6029 -2.3294 1.0922 C 0 0 0 0 0 0 0.2283 -2.5963 1.9621 O 0 0 0 0 0 0 -0.6396 -1.2517 0.2180 N 0 0 0 0 0 0 0.3072 -0.3707 0.2305 C 0 0 0 0 0 0 0.2892 0.7138 -0.6359 N 0 0 0 0 0 0 -0.4664 0.8423 -1.2912 H 0 0 0 0 0 0 1.2855 1.6154 -0.6080 C 0 0 0 0 0 0 1.4167 2.7597 -1.4176 C 0 0 0 0 0 0 2.5510 3.5829 -1.2287 C 0 0 0 0 0 0 3.5175 3.2560 -0.2472 C 0 0 0 0 0 0 3.3832 2.1069 0.5607 C 0 0 0 0 0 0 2.2496 1.3072 0.3519 C 0 0 0 0 0 0 1.8458 -0.1544 1.2029 S 0 0 0 0 0 0 4.9419 4.3165 -0.0508 S 0 0 0 0 0 0 4.4968 5.7064 0.1051 O 0 0 0 0 0 0 5.8647 3.6923 0.9053 O 0 0 0 0 0 0 5.6949 4.2115 -1.5693 N 0 0 0 0 0 0 -4.2379 -7.2807 -0.8655 H 0 0 0 0 0 0 -5.1466 -5.9856 -1.6827 H 0 0 0 0 0 0 -4.0987 -7.0566 -2.6052 H 0 0 0 0 0 0 -4.8909 -5.5642 0.6222 H 0 0 0 0 0 0 -4.6340 -4.1469 2.6097 H 0 0 0 0 0 0 -2.6638 -2.6481 2.8468 H 0 0 0 0 0 0 -1.1830 -4.0088 -0.9652 H 0 0 0 0 0 0 0.6775 3.0103 -2.1647 H 0 0 0 0 0 0 2.6925 4.4716 -1.8275 H 0 0 0 0 0 0 4.1218 1.8570 1.3082 H 0 0 0 0 0 0 6.1886 3.3236 -1.6267 H 0 0 0 0 0 0 6.3498 4.9867 -1.6491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03854968 > -16.2862 > 9.28761e-05 > 1 > ZINC03854968-1525 $$$$ ZINC03854969 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -0.0394 -7.0453 0.2443 C 0 0 0 0 0 0 0.8037 -6.2532 -0.5788 O 0 0 0 0 0 0 0.9021 -4.9070 -0.3022 C 0 0 0 0 0 0 1.7581 -4.1483 -1.1253 C 0 0 0 0 0 0 1.9214 -2.7648 -0.9171 C 0 0 0 0 0 0 1.2266 -2.1203 0.1259 C 0 0 0 0 0 0 0.3648 -2.8690 0.9528 C 0 0 0 0 0 0 0.2027 -4.2531 0.7433 C 0 0 0 0 0 0 1.3927 -0.6504 0.3449 C 0 0 0 0 0 0 2.4298 -0.2615 0.8850 O 0 0 0 0 0 0 0.3272 0.0926 -0.1442 N 0 0 0 0 0 0 0.3305 1.3816 -0.0392 C 0 0 0 0 0 0 -0.7216 2.1442 -0.5280 N 0 0 0 0 0 0 -1.5141 1.7100 -0.9755 H 0 0 0 0 0 0 -0.6959 3.4826 -0.4095 C 0 0 0 0 0 0 -1.6743 4.3923 -0.8539 C 0 0 0 0 0 0 -1.4520 5.7711 -0.6313 C 0 0 0 0 0 0 -0.2764 6.2103 0.0241 C 0 0 0 0 0 0 0.7028 5.2954 0.4657 C 0 0 0 0 0 0 0.4580 3.9339 0.2314 C 0 0 0 0 0 0 1.4947 2.6081 0.6682 S 0 0 0 0 0 0 -0.0297 7.9622 0.2734 S 0 0 0 0 0 0 -1.2189 8.5352 0.9151 O 0 0 0 0 0 0 1.3166 8.1743 0.8190 O 0 0 0 0 0 0 0.0059 8.5619 -1.3150 N 0 0 0 0 0 0 0.2886 -7.0279 1.2845 H 0 0 0 0 0 0 -1.0774 -6.7152 0.1859 H 0 0 0 0 0 0 -0.0035 -8.0804 -0.0950 H 0 0 0 0 0 0 2.2951 -4.6360 -1.9255 H 0 0 0 0 0 0 2.5814 -2.1985 -1.5582 H 0 0 0 0 0 0 -0.1750 -2.3788 1.7501 H 0 0 0 0 0 0 -0.4654 -4.7896 1.3988 H 0 0 0 0 0 0 -2.5726 4.0568 -1.3516 H 0 0 0 0 0 0 -2.1764 6.5052 -0.9551 H 0 0 0 0 0 0 1.6003 5.6311 0.9641 H 0 0 0 0 0 0 -0.1382 9.5687 -1.2735 H 0 0 0 0 0 0 0.9144 8.3508 -1.7219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 M END > ZINC03854969 > -13.3931 > 0.000142912 > 1 > ZINC03854969-1526 $$$$ ZINC03854986 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 3.7052 8.5755 0.3074 C 0 0 0 0 0 0 4.6608 7.5407 0.1347 O 0 0 0 0 0 0 4.2138 6.2361 0.0845 C 0 0 0 0 0 0 2.8598 5.8642 0.2675 C 0 0 0 0 0 0 2.4733 4.5136 0.2057 C 0 0 0 0 0 0 3.4264 3.5048 -0.0425 C 0 0 0 0 0 0 4.7742 3.8760 -0.2233 C 0 0 0 0 0 0 5.1791 5.2336 -0.1625 C 0 0 0 0 0 0 6.4843 5.6497 -0.3314 O 0 0 0 0 0 0 7.4686 4.6796 -0.6534 C 0 0 0 0 0 0 3.0742 2.0725 -0.1176 C 0 0 0 0 0 0 1.9902 1.4532 -0.6379 C 0 0 0 0 0 0 0.9168 2.1010 -1.3758 C 0 0 0 0 0 0 1.0278 3.1318 -2.0342 O 0 0 0 0 0 0 -0.2157 1.3858 -1.2661 N 0 0 0 0 0 0 -1.5327 1.6175 -1.7713 C 0 0 0 0 0 0 -1.7665 2.5442 -2.8181 C 0 0 0 0 0 0 -3.0610 2.7699 -3.3103 C 0 0 0 0 0 0 -4.1478 2.0692 -2.7687 C 0 0 0 0 0 0 -3.9471 1.1272 -1.7379 C 0 0 0 0 0 0 -2.6374 0.8805 -1.2332 C 0 0 0 0 0 0 -2.4695 -0.1630 -0.1411 C 0 0 0 0 0 0 -1.3721 -0.4842 0.3113 O 0 0 0 0 0 0 -3.5886 -0.7423 0.3228 N 0 0 0 0 0 0 -3.5821 -1.4479 1.0431 H 0 0 0 0 0 0 -4.8913 -0.4732 -0.1855 N 0 0 0 0 0 0 -5.6165 -1.0146 0.2591 H 0 0 0 0 0 0 -5.1367 0.3922 -1.1794 C 0 0 0 0 0 0 -6.2733 0.5734 -1.6019 O 0 0 0 0 0 0 3.1945 8.4898 1.2673 H 0 0 0 0 0 0 4.2137 9.5394 0.2902 H 0 0 0 0 0 0 2.9688 8.5771 -0.4974 H 0 0 0 0 0 0 2.0920 6.5974 0.4564 H 0 0 0 0 0 0 1.4341 4.2610 0.3530 H 0 0 0 0 0 0 5.4909 3.0935 -0.4148 H 0 0 0 0 0 0 7.2322 4.1657 -1.5860 H 0 0 0 0 0 0 8.4302 5.1752 -0.7854 H 0 0 0 0 0 0 7.5828 3.9474 0.1469 H 0 0 0 0 0 0 3.7952 1.4258 0.3603 H 0 0 0 0 0 0 1.9416 0.3806 -0.5175 H 0 0 0 0 0 0 -0.1575 0.5949 -0.6341 H 0 0 0 0 0 0 -0.9636 3.1009 -3.2761 H 0 0 0 0 0 0 -3.2177 3.4844 -4.1056 H 0 0 0 0 0 0 -5.1423 2.2544 -3.1522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03854986 > 28.1642 > 7.59147e-05 > 1 > ZINC03854986-1527 $$$$ ZINC03855134 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.9522 4.9927 0.5619 C 0 0 0 0 0 0 -2.9563 3.8578 0.4381 C 0 0 0 0 0 0 -3.4091 2.5198 0.4584 C 0 0 0 0 0 0 -2.4915 1.4563 0.3462 C 0 0 0 0 0 0 -1.1235 1.7516 0.2157 C 0 0 0 0 0 0 -0.6397 3.0921 0.1947 C 0 0 0 0 0 0 -1.5775 4.1393 0.3087 C 0 0 0 0 0 0 0.7381 3.1271 0.0601 N 0 0 0 0 0 0 1.0555 1.8357 -0.0001 C 0 0 0 0 0 0 0.0216 0.9879 0.0869 N 0 0 0 0 0 0 0.1197 -0.0124 0.0555 H 0 0 0 0 0 0 2.6832 1.2118 -0.1714 S 0 0 0 0 0 0 3.5498 2.7946 -0.4337 C 0 0 0 0 0 0 5.0641 2.6300 -0.6282 C 0 0 0 0 0 0 5.4793 1.5177 -0.9782 O 0 0 0 0 0 0 5.9807 3.7963 -0.3653 C 0 0 0 0 0 0 7.2846 3.5862 0.0284 C 0 0 0 0 0 0 8.1582 4.6428 0.3006 N 0 0 0 0 0 0 7.7498 5.9846 0.1339 C 0 0 0 0 0 0 8.5371 6.9206 0.2974 O 0 0 0 0 0 0 6.4142 6.2034 -0.2312 N 0 0 0 0 0 0 5.4864 5.1801 -0.5053 C 0 0 0 0 0 0 4.3474 5.4818 -0.8736 O 0 0 0 0 0 0 5.9533 7.5713 -0.3923 C 0 0 0 0 0 0 9.5317 4.4784 0.7422 C 0 0 0 0 0 0 7.8227 2.3112 0.1819 N 0 0 0 0 0 0 -4.1310 5.2241 1.6122 H 0 0 0 0 0 0 -3.5841 5.8934 0.0697 H 0 0 0 0 0 0 -4.9046 4.7266 0.1022 H 0 0 0 0 0 0 -4.4650 2.3064 0.5608 H 0 0 0 0 0 0 -2.8391 0.4347 0.3611 H 0 0 0 0 0 0 -1.2174 5.1562 0.2946 H 0 0 0 0 0 0 3.1260 3.2832 -1.3113 H 0 0 0 0 0 0 3.3610 3.4398 0.4244 H 0 0 0 0 0 0 4.9718 7.6601 0.0771 H 0 0 0 0 0 0 6.6286 8.2724 0.0986 H 0 0 0 0 0 0 5.9013 7.7642 -1.4646 H 0 0 0 0 0 0 10.1674 4.6212 -0.1327 H 0 0 0 0 0 0 9.7457 5.2157 1.5190 H 0 0 0 0 0 0 9.6712 3.4935 1.1819 H 0 0 0 0 0 0 7.2864 1.5287 -0.1914 H 0 0 0 0 0 0 8.8218 2.1716 0.1812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03855134 > 8.08974 > 7.34334e-05 > 1 > ZINC03855134-1528 $$$$ ZINC03855134 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.2907 4.8499 0.1144 C 0 0 0 0 0 0 -3.2091 3.7882 0.1733 C 0 0 0 0 0 0 -3.5802 2.4292 0.2768 C 0 0 0 0 0 0 -2.6158 1.4002 0.3376 C 0 0 0 0 0 0 -1.2822 1.7938 0.2920 C 0 0 0 0 0 0 -0.9067 3.1506 0.1908 C 0 0 0 0 0 0 -1.8497 4.1729 0.1305 C 0 0 0 0 0 0 0.9588 1.9039 0.2550 C 0 0 0 0 0 0 -0.1002 1.0584 0.3290 N 0 0 0 0 0 0 -0.0017 0.0530 0.3978 H 0 0 0 0 0 0 2.6385 1.3986 0.2690 S 0 0 0 0 0 0 3.6266 2.9132 0.0483 C 0 0 0 0 0 0 5.1258 2.6604 -0.1935 C 0 0 0 0 0 0 5.4554 1.4923 -0.4233 O 0 0 0 0 0 0 6.1033 3.8147 -0.1428 C 0 0 0 0 0 0 7.4605 3.5865 -0.0484 C 0 0 0 0 0 0 8.3886 4.6287 0.0129 N 0 0 0 0 0 0 7.9692 5.9761 0.0612 C 0 0 0 0 0 0 8.7736 6.8976 0.2143 O 0 0 0 0 0 0 6.5942 6.2181 -0.0668 N 0 0 0 0 0 0 5.6158 5.2117 -0.1671 C 0 0 0 0 0 0 4.4247 5.5369 -0.2567 O 0 0 0 0 0 0 6.1295 7.5950 -0.0587 C 0 0 0 0 0 0 9.8260 4.4302 0.0794 C 0 0 0 0 0 0 8.0038 2.3081 0.0382 N 0 0 0 0 0 0 -4.6164 5.1168 1.1206 H 0 0 0 0 0 0 -3.9355 5.7550 -0.3797 H 0 0 0 0 0 0 -5.1599 4.4921 -0.4395 H 0 0 0 0 0 0 -4.6316 2.1679 0.3110 H 0 0 0 0 0 0 -2.9239 0.3660 0.4159 H 0 0 0 0 0 0 -1.5759 5.2168 0.0547 H 0 0 0 0 0 0 3.2323 3.4536 -0.8121 H 0 0 0 0 0 0 3.5042 3.5380 0.9331 H 0 0 0 0 0 0 5.6957 7.7788 0.9250 H 0 0 0 0 0 0 6.9486 8.2871 -0.2564 H 0 0 0 0 0 0 5.3901 7.7141 -0.8525 H 0 0 0 0 0 0 10.3338 5.2249 -0.4711 H 0 0 0 0 0 0 10.1001 4.4350 1.1353 H 0 0 0 0 0 0 10.0884 3.4899 -0.4013 H 0 0 0 0 0 0 7.4165 1.4921 -0.1238 H 0 0 0 0 0 0 8.9994 2.1379 0.0301 H 0 0 0 0 0 0 0.4871 3.1775 0.1715 N 0 3 0 0 0 0 1.0716 4.0005 0.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 42 2 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03855134 > 44.5713 > 0.000112719 > 1 > ZINC03855134-1529 $$$$ ZINC03855199 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.4580 7.7477 -0.6622 C 0 0 0 0 0 0 -9.0981 7.4631 -0.2399 N 0 0 0 0 0 0 -8.6075 6.1830 0.0322 C 0 0 0 0 0 0 -7.2995 5.9638 0.4070 C 0 0 0 0 0 0 -6.3836 7.1152 0.5262 C 0 0 0 0 0 0 -5.2025 7.0358 0.8766 O 0 0 0 0 0 0 -6.9363 8.3814 0.2532 N 0 0 0 0 0 0 -8.2766 8.6026 -0.0925 C 0 0 0 0 0 0 -8.7228 9.7415 -0.2557 O 0 0 0 0 0 0 -6.0568 9.5286 0.3941 C 0 0 0 0 0 0 -6.8036 4.5659 0.6706 C 0 0 0 0 0 0 -7.5496 3.6484 1.0364 O 0 0 0 0 0 0 -5.3202 4.2325 0.4548 C 0 0 0 0 0 0 -5.0138 2.4533 0.1985 S 0 0 0 0 0 0 -3.2746 2.5179 0.0016 C 0 0 0 0 0 0 -2.5707 1.3813 -0.0886 N 0 0 0 0 0 0 -2.9859 0.4665 -0.0451 H 0 0 0 0 0 0 -1.2425 1.7339 -0.2389 C 0 0 0 0 0 0 -0.0441 1.0122 -0.3814 C 0 0 0 0 0 0 1.1657 1.7230 -0.5158 C 0 0 0 0 0 0 1.1646 3.1345 -0.5063 C 0 0 0 0 0 0 -0.0452 3.8481 -0.3627 C 0 0 0 0 0 0 -1.2683 3.1595 -0.2267 C 0 0 0 0 0 0 -2.5586 3.6375 -0.0761 N 0 0 0 0 0 0 -9.5301 5.1486 -0.1010 N 0 0 0 0 0 0 -11.0003 8.0926 0.2192 H 0 0 0 0 0 0 -10.4350 8.5103 -1.4437 H 0 0 0 0 0 0 -10.9140 6.8578 -1.0901 H 0 0 0 0 0 0 -5.1062 9.2936 -0.0883 H 0 0 0 0 0 0 -6.4775 10.4070 -0.0957 H 0 0 0 0 0 0 -5.9292 9.7009 1.4637 H 0 0 0 0 0 0 -4.7480 4.5638 1.3215 H 0 0 0 0 0 0 -4.9471 4.7773 -0.4126 H 0 0 0 0 0 0 -0.0449 -0.0673 -0.3881 H 0 0 0 0 0 0 2.0993 1.1871 -0.6263 H 0 0 0 0 0 0 2.0967 3.6735 -0.6095 H 0 0 0 0 0 0 -0.0499 4.9270 -0.3545 H 0 0 0 0 0 0 -9.2689 4.2371 0.2735 H 0 0 0 0 0 0 -10.5207 5.3386 -0.0864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 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 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03855199 > 10.5339 > 0.000145398 > 1 > ZINC03855199-1530 $$$$ ZINC03855199 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -10.7016 7.8178 -0.0732 C 0 0 0 0 0 0 -9.2799 7.5321 0.0105 N 0 0 0 0 0 0 -8.7464 6.2421 0.0605 C 0 0 0 0 0 0 -7.3911 6.0103 0.1719 C 0 0 0 0 0 0 -6.4724 7.1691 0.2275 C 0 0 0 0 0 0 -5.2420 7.0836 0.3343 O 0 0 0 0 0 0 -7.0646 8.4425 0.1374 N 0 0 0 0 0 0 -8.4407 8.6675 -0.0081 C 0 0 0 0 0 0 -8.8955 9.8043 -0.1512 O 0 0 0 0 0 0 -6.1736 9.5903 0.1599 C 0 0 0 0 0 0 -6.8476 4.5984 0.2096 C 0 0 0 0 0 0 -7.5458 3.6001 0.4141 O 0 0 0 0 0 0 -5.3450 4.3482 -0.0134 C 0 0 0 0 0 0 -4.9057 2.5965 -0.2538 S 0 0 0 0 0 0 -3.1537 2.5212 -0.2130 C 0 0 0 0 0 0 -2.4305 1.3755 -0.2925 N 0 0 0 0 0 0 -2.8530 0.4596 -0.3815 H 0 0 0 0 0 0 -1.0731 1.6804 -0.2293 C 0 0 0 0 0 0 0.0580 0.8702 -0.2680 C 0 0 0 0 0 0 1.3064 1.5238 -0.1777 C 0 0 0 0 0 0 1.3963 2.9266 -0.0547 C 0 0 0 0 0 0 0.2418 3.7390 -0.0164 C 0 0 0 0 0 0 -0.9836 3.0843 -0.1061 C 0 0 0 0 0 0 -9.6779 5.2145 -0.0555 N 0 0 0 0 0 0 -10.9287 8.7270 0.4875 H 0 0 0 0 0 0 -10.9430 7.9279 -1.1312 H 0 0 0 0 0 0 -11.2653 7.0089 0.3872 H 0 0 0 0 0 0 -5.6901 9.6372 -0.8167 H 0 0 0 0 0 0 -6.7230 10.5097 0.3648 H 0 0 0 0 0 0 -5.4471 9.4475 0.9616 H 0 0 0 0 0 0 -4.8082 4.7161 0.8608 H 0 0 0 0 0 0 -5.0109 4.9113 -0.8849 H 0 0 0 0 0 0 0.0093 -0.2069 -0.3618 H 0 0 0 0 0 0 2.2185 0.9382 -0.2031 H 0 0 0 0 0 0 2.3756 3.3869 0.0117 H 0 0 0 0 0 0 0.3328 4.8132 0.0786 H 0 0 0 0 0 0 -9.3936 4.2486 0.0963 H 0 0 0 0 0 0 -10.6742 5.3807 -0.0601 H 0 0 0 0 0 0 -2.2911 3.5676 -0.1001 N 0 3 0 0 0 0 -2.5739 4.5359 -0.0257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 28 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 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 39 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 39 40 1 0 0 0 M CHG 1 39 1 M END > ZINC03855199 > 47.8826 > 5.90559e-05 > 1 > ZINC03855199-1531 $$$$ ZINC03855454 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.9456 5.0355 -0.0060 C 0 0 0 0 0 0 -7.5346 4.5228 -0.2070 C 0 0 0 0 0 0 -7.3066 3.1571 -0.4689 C 0 0 0 0 0 0 -5.9943 2.6812 -0.6548 C 0 0 0 0 0 0 -4.8956 3.5642 -0.5870 C 0 0 0 0 0 0 -5.1292 4.9304 -0.3124 C 0 0 0 0 0 0 -6.4408 5.4075 -0.1265 C 0 0 0 0 0 0 -3.6531 3.0656 -0.7501 N 0 0 0 0 0 0 -2.5002 3.5020 -1.3615 C 0 0 0 0 0 0 -2.4674 4.7260 -1.8498 N 0 0 0 0 0 0 -1.3112 5.0188 -2.4217 C 0 0 0 0 0 0 -0.2488 4.2373 -2.5184 N 0 0 0 0 0 0 -0.4380 3.0476 -1.9698 C 0 0 0 0 0 0 -1.5416 2.6006 -1.3711 N 0 0 0 0 0 0 0.6198 2.2138 -2.1037 O 0 0 0 0 0 0 0.8240 1.2302 -1.1632 C 0 0 0 0 0 0 0.8599 1.4831 0.2281 C 0 0 0 0 0 0 1.1516 0.4021 1.0804 C 0 0 0 0 0 0 1.4081 -0.8478 0.4829 C 0 0 0 0 0 0 1.3887 -1.0184 -0.8571 N 0 0 0 0 0 0 1.1137 0.0081 -1.6713 N 0 0 0 0 0 0 1.6921 -1.9242 1.2626 O 0 0 0 0 0 0 -1.1949 6.2947 -2.9700 N 0 0 0 0 0 0 -2.3022 7.2480 -2.9500 C 0 0 0 0 0 0 0.0271 6.7488 -3.6298 C 0 0 0 0 0 0 -9.2184 4.9828 1.0482 H 0 0 0 0 0 0 -9.0334 6.0721 -0.3326 H 0 0 0 0 0 0 -9.6608 4.4425 -0.5767 H 0 0 0 0 0 0 -8.1360 2.4677 -0.5291 H 0 0 0 0 0 0 -5.8442 1.6308 -0.8572 H 0 0 0 0 0 0 -4.3053 5.6253 -0.2415 H 0 0 0 0 0 0 -6.5994 6.4559 0.0790 H 0 0 0 0 0 0 -3.5811 2.0848 -0.5391 H 0 0 0 0 0 0 0.6649 2.4674 0.6249 H 0 0 0 0 0 0 1.1785 0.5380 2.1502 H 0 0 0 0 0 0 1.6807 -1.7284 2.1832 H 0 0 0 0 0 0 -2.5811 7.4739 -1.9202 H 0 0 0 0 0 0 -2.0635 8.1864 -3.4494 H 0 0 0 0 0 0 -3.1744 6.8171 -3.4436 H 0 0 0 0 0 0 0.2452 6.1124 -4.4883 H 0 0 0 0 0 0 -0.0381 7.7783 -3.9806 H 0 0 0 0 0 0 0.8708 6.6816 -2.9420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 34 1 0 0 0 17 18 1 0 0 0 18 35 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03855454 > -185.816 > 4.96215e-05 > 1 > ZINC03855454-1532 $$$$ ZINC03855459 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0488 -5.3326 -0.6656 C 0 0 0 0 0 0 3.1272 -4.3917 -0.1592 C 0 0 0 0 0 0 4.3700 -4.9124 0.2589 C 0 0 0 0 0 0 5.3784 -4.0514 0.7336 C 0 0 0 0 0 0 5.1527 -2.6627 0.7938 C 0 0 0 0 0 0 3.9142 -2.1297 0.3773 C 0 0 0 0 0 0 2.9063 -2.9963 -0.0968 C 0 0 0 0 0 0 1.6697 -2.4389 -0.5079 N 0 0 0 0 0 0 0.9558 -3.0672 -0.8356 H 0 0 0 0 0 0 1.3498 -1.1328 -0.4862 C 0 0 0 0 0 0 0.2376 -0.7701 -0.8638 O 0 0 0 0 0 0 2.3940 -0.2180 0.0046 C 0 0 0 0 0 0 3.5974 -0.6921 0.4089 C 0 0 0 0 0 0 4.5764 0.1192 0.8442 O 0 0 0 0 0 0 2.0563 1.2011 0.0510 C 0 0 0 0 0 0 1.6535 1.9328 1.1260 C 0 0 0 0 0 0 1.3695 3.3552 0.9377 C 0 0 0 0 0 0 1.5248 3.9603 -0.1222 O 0 0 0 0 0 0 0.9313 4.0287 2.0015 N 0 0 0 0 0 0 0.7098 3.5697 3.2516 C 0 0 0 0 0 0 0.1742 4.6977 4.3623 S 0 0 0 0 0 0 0.9614 2.2274 3.4489 N 0 0 0 0 0 0 1.4355 1.3810 2.4797 C 0 0 0 0 0 0 1.6741 0.2002 2.7466 O 0 0 0 0 0 0 0.7356 1.6342 4.7974 C 0 0 0 0 0 0 2.0059 1.6205 5.6318 C 0 0 0 0 0 0 2.1556 2.2775 6.7912 C 0 0 0 0 0 0 1.7795 -5.0859 -1.6930 H 0 0 0 0 0 0 2.3852 -6.3696 -0.6474 H 0 0 0 0 0 0 1.1569 -5.2593 -0.0427 H 0 0 0 0 0 0 4.5582 -5.9757 0.2201 H 0 0 0 0 0 0 6.3275 -4.4560 1.0543 H 0 0 0 0 0 0 5.9313 -2.0107 1.1617 H 0 0 0 0 0 0 4.2556 1.0039 0.7819 H 0 0 0 0 0 0 2.1378 1.7052 -0.9023 H 0 0 0 0 0 0 0.7438 5.0085 1.8547 H 0 0 0 0 0 0 -0.0683 2.1163 5.3536 H 0 0 0 0 0 0 0.3764 0.6054 4.7256 H 0 0 0 0 0 0 2.8272 1.0288 5.2498 H 0 0 0 0 0 0 1.3566 2.8778 7.2034 H 0 0 0 0 0 0 3.0812 2.2266 7.3460 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 13 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 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 2 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC03855459 > -7.50288 > 0.000127384 > 1 > ZINC03855459-1533 $$$$ ZINC03855594 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.3187 2.2356 2.8723 C 0 0 0 0 0 0 1.2133 1.3739 3.2428 N 0 0 0 0 0 0 1.0507 0.7209 4.4585 C 0 0 0 0 0 0 -0.1276 0.0206 4.3715 C 0 0 0 0 0 0 -0.6931 0.2330 3.1195 N 0 0 0 0 0 0 0.1474 1.0456 2.4896 C 0 0 0 0 0 0 -0.0708 1.6533 0.8482 S 0 0 0 0 0 0 -1.6265 0.7962 0.4257 C 0 0 0 0 0 0 -2.1612 1.0602 -0.9678 C 0 0 0 0 0 0 -1.4186 1.9326 -1.7381 N 0 0 0 0 0 0 -0.5753 2.3314 -1.3559 H 0 0 0 0 0 0 -1.7894 2.2528 -3.0272 C 0 0 0 0 0 0 -1.0125 3.0821 -3.6467 N 0 0 0 0 0 0 -1.3088 3.3872 -4.9780 C 0 0 0 0 0 0 -1.9513 4.6072 -5.2780 C 0 0 0 0 0 0 -2.2513 4.9457 -6.6097 C 0 0 0 0 0 0 -1.9003 4.0675 -7.6504 C 0 0 0 0 0 0 -1.2460 2.8549 -7.3603 C 0 0 0 0 0 0 -0.9389 2.5020 -6.0217 C 0 0 0 0 0 0 -0.2819 1.3392 -5.6710 O 0 0 0 0 0 0 -0.0843 0.3522 -6.6704 C 0 0 0 0 0 0 -2.9708 1.6530 -3.5176 N 0 0 0 0 0 0 -3.6049 0.8453 -2.7209 C 0 0 0 0 0 0 -3.2469 0.5006 -1.4083 N 0 0 0 0 0 0 -4.7410 0.2718 -3.2085 N 0 0 0 0 0 0 1.9439 3.2318 2.6352 H 0 0 0 0 0 0 3.0327 2.3109 3.6924 H 0 0 0 0 0 0 2.8250 1.8272 1.9972 H 0 0 0 0 0 0 1.7628 0.8019 5.2664 H 0 0 0 0 0 0 -0.6079 -0.6127 5.1038 H 0 0 0 0 0 0 -2.3919 1.0814 1.1487 H 0 0 0 0 0 0 -1.4763 -0.2783 0.5396 H 0 0 0 0 0 0 -2.2229 5.2832 -4.4808 H 0 0 0 0 0 0 -2.7500 5.8780 -6.8304 H 0 0 0 0 0 0 -2.1285 4.3257 -8.6741 H 0 0 0 0 0 0 -0.9829 2.2130 -8.1858 H 0 0 0 0 0 0 -1.0282 0.0541 -7.1289 H 0 0 0 0 0 0 0.6016 0.7008 -7.4432 H 0 0 0 0 0 0 0.3555 -0.5351 -6.2154 H 0 0 0 0 0 0 -5.0743 0.4562 -4.1391 H 0 0 0 0 0 0 -5.2973 -0.3675 -2.6678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03855594 > -92.2417 > 0.000106066 > 1 > ZINC03855594-1534 $$$$ ZINC03855613 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.3889 -0.5342 -2.8498 C 0 0 0 0 0 0 -7.0582 -1.4329 -1.7614 N 0 0 0 0 0 0 -7.7079 -2.6207 -1.4490 C 0 0 0 0 0 0 -7.0657 -3.1409 -0.3521 C 0 0 0 0 0 0 -6.0296 -2.2902 0.0157 N 0 0 0 0 0 0 -6.0715 -1.2905 -0.8574 C 0 0 0 0 0 0 -4.9745 0.0909 -0.8669 S 0 0 0 0 0 0 -3.9313 -0.3576 0.5627 C 0 0 0 0 0 0 -2.8210 0.6198 0.8936 C 0 0 0 0 0 0 -2.7389 1.7303 0.0774 N 0 0 0 0 0 0 -3.4003 1.8326 -0.6770 H 0 0 0 0 0 0 -1.7758 2.6988 0.2702 C 0 0 0 0 0 0 -1.8003 3.6912 -0.5622 N 0 0 0 0 0 0 -0.8765 4.7345 -0.4337 C 0 0 0 0 0 0 -0.8248 5.5564 0.7155 C 0 0 0 0 0 0 0.0933 6.6212 0.7950 C 0 0 0 0 0 0 0.9707 6.8935 -0.2834 C 0 0 0 0 0 0 0.9021 6.0828 -1.4329 C 0 0 0 0 0 0 -0.0150 5.0176 -1.5123 C 0 0 0 0 0 0 1.8982 7.9123 -0.2922 O 0 0 0 0 0 0 1.9950 8.7377 0.8588 C 0 0 0 0 0 0 -0.8772 2.4983 1.3406 N 0 0 0 0 0 0 -1.0282 1.4223 2.0545 C 0 0 0 0 0 0 -2.0005 0.4254 1.8808 N 0 0 0 0 0 0 -0.1508 1.2397 3.0811 N 0 0 0 0 0 0 -6.5338 -0.4385 -3.5195 H 0 0 0 0 0 0 -8.2397 -0.9174 -3.4132 H 0 0 0 0 0 0 -7.6413 0.4486 -2.4504 H 0 0 0 0 0 0 -8.5504 -2.9931 -2.0129 H 0 0 0 0 0 0 -7.2657 -4.0509 0.1957 H 0 0 0 0 0 0 -3.4859 -1.3363 0.3785 H 0 0 0 0 0 0 -4.5683 -0.4666 1.4415 H 0 0 0 0 0 0 -1.4863 5.3652 1.5478 H 0 0 0 0 0 0 0.1019 7.2139 1.6959 H 0 0 0 0 0 0 1.5613 6.2829 -2.2643 H 0 0 0 0 0 0 -0.0514 4.4136 -2.4068 H 0 0 0 0 0 0 2.2688 8.1592 1.7422 H 0 0 0 0 0 0 2.7721 9.4854 0.7009 H 0 0 0 0 0 0 1.0609 9.2682 1.0482 H 0 0 0 0 0 0 -0.1821 0.4321 3.6794 H 0 0 0 0 0 0 0.5931 1.8890 3.2725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03855613 > -91.3736 > 0.000108898 > 1 > ZINC03855613-1535 $$$$ ZINC03855968 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 3.5083 6.1336 0.9671 C 0 0 0 0 0 0 2.2145 5.3697 0.7927 C 0 0 0 0 0 0 0.9734 6.0179 0.7773 C 0 0 0 0 0 0 -0.1488 5.1956 0.6135 C 0 0 0 0 0 0 -0.0397 3.8657 0.4790 N 0 0 0 0 0 0 1.1877 3.3634 0.5128 C 0 0 0 0 0 0 2.3146 4.0389 0.6605 N 0 0 0 0 0 0 1.3410 2.0044 0.3824 N 0 0 0 0 0 0 0.3566 1.0394 0.2086 C 0 0 0 0 0 0 0.5045 -0.3036 0.1135 C 0 0 0 0 0 0 1.8489 -0.9251 0.1633 C 0 0 0 0 0 0 2.9067 -0.3044 0.0241 O 0 0 0 0 0 0 1.8741 -2.2519 0.3442 N 0 0 0 0 0 0 3.0797 -2.9557 0.3725 N 0 0 0 0 0 0 -0.6894 -1.0108 -0.1111 N 0 0 0 0 0 0 -1.1887 -2.0759 0.5355 C 0 0 0 0 0 0 -0.5779 -2.7273 1.3801 O 0 0 0 0 0 0 -2.5608 -2.4925 0.0912 C 0 0 0 0 0 0 -3.5387 -1.5318 -0.2628 C 0 0 0 0 0 0 -4.8249 -1.9416 -0.6668 C 0 0 0 0 0 0 -5.1476 -3.3111 -0.7108 C 0 0 0 0 0 0 -4.1870 -4.2718 -0.3425 C 0 0 0 0 0 0 -2.9010 -3.8631 0.0621 C 0 0 0 0 0 0 3.7938 6.1503 2.0187 H 0 0 0 0 0 0 4.3124 5.6622 0.4010 H 0 0 0 0 0 0 3.4052 7.1609 0.6186 H 0 0 0 0 0 0 0.8765 7.0879 0.8862 H 0 0 0 0 0 0 -1.1456 5.6105 0.5896 H 0 0 0 0 0 0 2.3066 1.6962 0.3990 H 0 0 0 0 0 0 -0.6306 1.4771 0.1506 H 0 0 0 0 0 0 1.0171 -2.7233 0.6297 H 0 0 0 0 0 0 3.3186 -3.2374 -0.5760 H 0 0 0 0 0 0 3.8041 -2.3064 0.6809 H 0 0 0 0 0 0 -1.3257 -0.5740 -0.7571 H 0 0 0 0 0 0 -3.3214 -0.4744 -0.2139 H 0 0 0 0 0 0 -5.5685 -1.2049 -0.9355 H 0 0 0 0 0 0 -6.1352 -3.6250 -1.0175 H 0 0 0 0 0 0 -4.4370 -5.3230 -0.3650 H 0 0 0 0 0 0 -2.1709 -4.6064 0.3521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03855968 > -110.739 > 0.000272804 > 1 > ZINC03855968-1536 $$$$ ZINC03856130 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.0512 7.1302 -6.6203 C 0 0 0 0 0 0 8.3480 6.7350 -5.3387 C 0 0 0 0 0 0 7.5731 7.6810 -4.6363 C 0 0 0 0 0 0 6.9164 7.3131 -3.4456 C 0 0 0 0 0 0 7.0311 5.9980 -2.9497 C 0 0 0 0 0 0 7.8024 5.0510 -3.6555 C 0 0 0 0 0 0 8.4592 5.4182 -4.8466 C 0 0 0 0 0 0 6.3284 5.6067 -1.6895 C 0 0 0 0 0 0 6.7677 6.0026 -0.6085 O 0 0 0 0 0 0 5.2228 4.8040 -1.8858 N 0 0 0 0 0 0 4.1688 4.9092 -1.1596 C 0 0 0 0 0 0 3.5390 5.9378 -0.2778 C 0 0 0 0 0 0 2.4789 5.5386 0.3392 N 0 0 0 0 0 0 2.0954 4.2941 0.0809 N 0 0 0 0 0 0 3.0644 3.5095 -1.1198 S 0 0 0 0 0 0 1.0437 3.7209 0.7178 C 0 0 0 0 0 0 0.9508 2.3160 0.8401 C 0 0 0 0 0 0 -0.1412 1.7219 1.5009 C 0 0 0 0 0 0 -1.1675 2.5098 2.0545 C 0 0 0 0 0 0 -1.0817 3.9176 1.9358 C 0 0 0 0 0 0 0.0117 4.5118 1.2760 C 0 0 0 0 0 0 -2.1966 1.8434 2.6815 O 0 0 0 0 0 0 -3.2507 2.6128 3.2416 C 0 0 0 0 0 0 4.0075 7.3538 -0.0990 C 0 0 0 0 0 0 4.6421 7.9823 -0.9388 O 0 0 0 0 0 0 3.6121 7.9652 1.0214 N 0 0 0 0 0 0 9.9616 6.5470 -6.7609 H 0 0 0 0 0 0 8.3969 6.9596 -7.4753 H 0 0 0 0 0 0 9.3272 8.1849 -6.6029 H 0 0 0 0 0 0 7.4769 8.6919 -5.0050 H 0 0 0 0 0 0 6.3242 8.0424 -2.9104 H 0 0 0 0 0 0 7.8872 4.0401 -3.2837 H 0 0 0 0 0 0 9.0461 4.6843 -5.3796 H 0 0 0 0 0 0 1.7182 1.6718 0.4391 H 0 0 0 0 0 0 -0.1935 0.6465 1.5864 H 0 0 0 0 0 0 -1.8426 4.5667 2.3403 H 0 0 0 0 0 0 0.0435 5.5880 1.1945 H 0 0 0 0 0 0 -3.9827 1.9440 3.6942 H 0 0 0 0 0 0 -2.8856 3.2793 4.0241 H 0 0 0 0 0 0 -3.7664 3.1977 2.4789 H 0 0 0 0 0 0 3.0381 7.4648 1.6841 H 0 0 0 0 0 0 3.8805 8.9258 1.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03856130 > 41.999 > 0.000175872 > 1 > ZINC03856130-1537 $$$$ ZINC03856131 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -10.0021 2.2182 0.4518 C 0 0 0 0 0 0 -8.6367 2.7946 0.1404 C 0 0 0 0 0 0 -8.2954 4.0884 0.5845 C 0 0 0 0 0 0 -7.0227 4.6211 0.2993 C 0 0 0 0 0 0 -6.0812 3.8649 -0.4317 C 0 0 0 0 0 0 -6.4261 2.5690 -0.8735 C 0 0 0 0 0 0 -7.6977 2.0351 -0.5871 C 0 0 0 0 0 0 -4.7311 4.4370 -0.7392 C 0 0 0 0 0 0 -4.6799 5.5717 -1.2177 O 0 0 0 0 0 0 -3.6858 3.6087 -0.3653 N 0 0 0 0 0 0 -2.4765 4.0222 -0.2493 C 0 0 0 0 0 0 -1.2978 3.1988 0.0807 C 0 0 0 0 0 0 -0.1792 3.8372 0.1619 N 0 0 0 0 0 0 -0.2458 5.1450 -0.0643 N 0 0 0 0 0 0 -1.8466 5.7020 -0.4197 S 0 0 0 0 0 0 0.8502 5.9422 0.0042 C 0 0 0 0 0 0 2.1487 5.4124 -0.1842 C 0 0 0 0 0 0 3.2871 6.2392 -0.1161 C 0 0 0 0 0 0 3.1519 7.6237 0.1449 C 0 0 0 0 0 0 1.8614 8.1521 0.3335 C 0 0 0 0 0 0 0.7237 7.3257 0.2642 C 0 0 0 0 0 0 4.2060 8.5058 0.2296 O 0 0 0 0 0 0 5.5197 8.0011 0.0392 C 0 0 0 0 0 0 -1.3630 1.7135 0.3114 C 0 0 0 0 0 0 -2.3715 1.0276 0.1795 O 0 0 0 0 0 0 -0.2166 1.1299 0.6743 N 0 0 0 0 0 0 -10.3229 1.5332 -0.3334 H 0 0 0 0 0 0 -9.9721 1.6714 1.3945 H 0 0 0 0 0 0 -10.7491 3.0080 0.5349 H 0 0 0 0 0 0 -9.0061 4.6771 1.1461 H 0 0 0 0 0 0 -6.7702 5.6141 0.6422 H 0 0 0 0 0 0 -5.7081 1.9771 -1.4241 H 0 0 0 0 0 0 -7.9443 1.0391 -0.9253 H 0 0 0 0 0 0 2.2856 4.3622 -0.3931 H 0 0 0 0 0 0 4.2532 5.7846 -0.2701 H 0 0 0 0 0 0 1.7444 9.2067 0.5356 H 0 0 0 0 0 0 -0.2443 7.7751 0.4245 H 0 0 0 0 0 0 6.2358 8.8173 0.1350 H 0 0 0 0 0 0 5.7719 7.2519 0.7908 H 0 0 0 0 0 0 5.6415 7.5713 -0.9560 H 0 0 0 0 0 0 -0.2152 0.1358 0.8380 H 0 0 0 0 0 0 0.6130 1.6947 0.7820 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03856131 > 36.3456 > 8.77551e-05 > 1 > ZINC03856131-1538 $$$$ ZINC03856349 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.8196 0.2728 0.7443 C 0 0 0 0 0 0 -4.9380 1.1063 -0.3992 O 0 0 0 0 0 0 -3.7791 1.6079 -0.9563 C 0 0 0 0 0 0 -2.4713 1.3186 -0.4930 C 0 0 0 0 0 0 -1.3409 1.8837 -1.1215 C 0 0 0 0 0 0 -1.5212 2.7323 -2.2354 C 0 0 0 0 0 0 -2.8149 3.0246 -2.7044 C 0 0 0 0 0 0 -3.9327 2.4629 -2.0640 C 0 0 0 0 0 0 -5.1903 2.7340 -2.5063 O 0 0 0 0 0 0 0.0005 1.5413 -0.6204 C 0 0 0 0 0 0 1.0396 2.3510 -0.3170 C 0 0 0 0 0 0 1.0498 3.8246 -0.2818 C 0 0 0 0 0 0 0.0635 4.5290 -0.4844 O 0 0 0 0 0 0 2.2846 4.3735 0.0268 N 0 0 0 0 0 0 3.1275 3.4384 0.2629 C 0 0 0 0 0 0 2.6175 1.7460 0.1612 S 0 0 0 0 0 0 4.4608 3.5885 0.6131 N 0 0 0 0 0 0 5.2469 4.6559 0.8597 C 0 0 0 0 0 0 5.0707 5.8863 0.1861 C 0 0 0 0 0 0 5.9187 6.9769 0.4576 C 0 0 0 0 0 0 6.9545 6.8436 1.4019 C 0 0 0 0 0 0 7.1401 5.6207 2.0712 C 0 0 0 0 0 0 6.2912 4.5304 1.8008 C 0 0 0 0 0 0 7.7828 7.8906 1.6743 O 0 0 0 0 0 0 -5.8137 -0.0256 1.0772 H 0 0 0 0 0 0 -4.2614 -0.6367 0.5183 H 0 0 0 0 0 0 -4.3387 0.7965 1.5717 H 0 0 0 0 0 0 -2.3116 0.6669 0.3516 H 0 0 0 0 0 0 -0.6672 3.1644 -2.7366 H 0 0 0 0 0 0 -2.9503 3.6783 -3.5534 H 0 0 0 0 0 0 -5.8048 2.2783 -1.9471 H 0 0 0 0 0 0 0.1894 0.4790 -0.5708 H 0 0 0 0 0 0 4.9379 2.7354 0.8574 H 0 0 0 0 0 0 4.2837 6.0060 -0.5445 H 0 0 0 0 0 0 5.7620 7.9078 -0.0664 H 0 0 0 0 0 0 7.9349 5.5207 2.7960 H 0 0 0 0 0 0 6.4519 3.6047 2.3332 H 0 0 0 0 0 0 7.5670 8.6783 1.1995 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03856349 > -3.71609 > 3.9833e-05 > 1 > ZINC03856349-1539 $$$$ ZINC03856350 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.1946 -0.0064 0.6941 C 0 0 0 0 0 0 -2.2191 1.3293 1.1759 O 0 0 0 0 0 0 -1.0134 1.9321 1.4724 C 0 0 0 0 0 0 0.2540 1.3149 1.3281 C 0 0 0 0 0 0 1.4409 2.0076 1.6537 C 0 0 0 0 0 0 1.3522 3.3346 2.1304 C 0 0 0 0 0 0 0.0991 3.9566 2.2789 C 0 0 0 0 0 0 -1.0725 3.2551 1.9486 C 0 0 0 0 0 0 -2.2910 3.8439 2.0856 O 0 0 0 0 0 0 2.7292 1.3195 1.4592 C 0 0 0 0 0 0 3.9050 1.8465 1.0516 C 0 0 0 0 0 0 5.1337 1.0491 0.9423 C 0 0 0 0 0 0 5.1919 -0.1432 1.2405 O 0 0 0 0 0 0 6.2322 1.7521 0.4742 N 0 0 0 0 0 0 5.8959 2.9651 0.2335 C 0 0 0 0 0 0 4.2284 3.4920 0.5151 S 0 0 0 0 0 0 6.7133 3.9748 -0.2512 N 0 0 0 0 0 0 7.9996 4.0222 -0.6522 C 0 0 0 0 0 0 8.9992 3.2225 -0.0524 C 0 0 0 0 0 0 10.3363 3.3070 -0.4853 C 0 0 0 0 0 0 10.6854 4.1972 -1.5188 C 0 0 0 0 0 0 9.6974 5.0007 -2.1159 C 0 0 0 0 0 0 8.3600 4.9153 -1.6839 C 0 0 0 0 0 0 11.9754 4.2895 -1.9474 O 0 0 0 0 0 0 -3.2151 -0.3416 0.5090 H 0 0 0 0 0 0 -1.6479 -0.0809 -0.2470 H 0 0 0 0 0 0 -1.7523 -0.6858 1.4242 H 0 0 0 0 0 0 0.3393 0.3045 0.9597 H 0 0 0 0 0 0 2.2393 3.8822 2.4086 H 0 0 0 0 0 0 0.0345 4.9691 2.6492 H 0 0 0 0 0 0 -2.9533 3.2200 1.8201 H 0 0 0 0 0 0 2.7188 0.2733 1.7338 H 0 0 0 0 0 0 6.2406 4.8358 -0.4767 H 0 0 0 0 0 0 8.7502 2.5367 0.7446 H 0 0 0 0 0 0 11.0817 2.6834 -0.0149 H 0 0 0 0 0 0 9.9670 5.6824 -2.9093 H 0 0 0 0 0 0 7.6200 5.5390 -2.1631 H 0 0 0 0 0 0 12.5648 3.6967 -1.5076 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03856350 > -7.76535 > 6.89487e-05 > 1 > ZINC03856350-1540 $$$$ ZINC03857122 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5634 7.6167 -0.2223 C 0 0 0 0 0 0 3.5658 6.1021 -0.2381 C 0 0 0 0 0 0 3.6752 5.3816 0.9688 C 0 0 0 0 0 0 3.6885 3.9737 0.9529 C 0 0 0 0 0 0 3.5848 3.2759 -0.2686 C 0 0 0 0 0 0 3.4934 3.9987 -1.4767 C 0 0 0 0 0 0 3.4800 5.4066 -1.4615 C 0 0 0 0 0 0 3.5712 1.8781 -0.2815 N 0 0 0 0 0 0 2.4344 1.2584 -0.2054 C 0 0 0 0 0 0 1.2395 1.9692 -0.1098 N 0 0 0 0 0 0 1.3438 2.9718 -0.1088 H 0 0 0 0 0 0 0.0046 1.3500 -0.0244 C 0 0 0 0 0 0 -0.0868 0.0587 -0.0303 N 0 0 0 0 0 0 1.1682 -0.6706 -0.1332 C 0 0 0 0 0 0 2.3417 -0.1432 -0.2138 N 0 0 0 0 0 0 1.0837 -2.1781 -0.1613 C 0 0 0 0 0 0 0.8993 -2.8728 -1.8305 S 0 0 0 0 0 0 0.9304 -4.5842 -1.4193 C 0 0 0 0 0 0 0.8613 -5.0799 -0.1773 N 0 0 0 0 0 0 0.9145 -6.4519 -0.3151 N 0 0 0 0 0 0 1.0091 -6.6515 -1.6281 C 0 0 0 0 0 0 1.0226 -5.5337 -2.3700 N 0 0 0 0 0 0 1.1143 -5.3934 -3.8097 C 0 0 0 0 0 0 -1.1085 2.1596 0.0674 N 0 0 0 0 0 0 4.5836 7.9937 -0.2982 H 0 0 0 0 0 0 2.9871 8.0152 -1.0578 H 0 0 0 0 0 0 3.1249 7.9968 0.7008 H 0 0 0 0 0 0 3.7589 5.9037 1.9111 H 0 0 0 0 0 0 3.7805 3.4273 1.8812 H 0 0 0 0 0 0 3.4353 3.4714 -2.4186 H 0 0 0 0 0 0 3.4133 5.9479 -2.3943 H 0 0 0 0 0 0 1.9788 -2.5960 0.3021 H 0 0 0 0 0 0 0.2387 -2.4938 0.4513 H 0 0 0 0 0 0 1.0695 -7.6414 -2.0568 H 0 0 0 0 0 0 2.0021 -4.8137 -4.0650 H 0 0 0 0 0 0 1.1801 -6.3736 -4.2823 H 0 0 0 0 0 0 0.2311 -4.8747 -4.1839 H 0 0 0 0 0 0 -2.0365 1.7631 0.1288 H 0 0 0 0 0 0 -1.1210 3.1679 0.0759 H 0 0 0 0 0 0 1 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 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03857122 > -28.4748 > 0.000105463 > 1 > ZINC03857122-1541 $$$$ ZINC03857165 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4181 4.7057 -3.3270 C 0 0 0 0 0 0 1.4972 4.3075 -2.3219 O 0 0 0 0 0 0 1.9596 3.4865 -1.3136 C 0 0 0 0 0 0 3.2670 2.9441 -1.2533 C 0 0 0 0 0 0 3.6596 2.1252 -0.1705 C 0 0 0 0 0 0 2.7257 1.8190 0.8398 C 0 0 0 0 0 0 1.4224 2.3467 0.7858 C 0 0 0 0 0 0 1.0492 3.1767 -0.2855 C 0 0 0 0 0 0 -0.2061 3.6967 -0.3508 O 0 0 0 0 0 0 5.0071 1.5360 -0.1006 C 0 0 0 0 0 0 6.2283 2.1343 -0.1467 C 0 0 0 0 0 0 6.4339 3.6026 -0.1479 C 0 0 0 0 0 0 5.5076 4.4027 -0.0384 O 0 0 0 0 0 0 7.7233 4.1051 -0.2665 N 0 0 0 0 0 0 8.7172 3.2869 -0.3094 C 0 0 0 0 0 0 8.6417 1.8881 -0.2482 N 0 0 0 0 0 0 7.4305 1.2757 -0.1635 C 0 0 0 0 0 0 7.3510 0.0428 -0.1019 O 0 0 0 0 0 0 9.8138 1.0849 -0.3924 C 0 0 0 0 0 0 10.3565 0.3928 0.7149 C 0 0 0 0 0 0 11.5156 -0.3918 0.5563 C 0 0 0 0 0 0 12.1350 -0.4884 -0.7053 C 0 0 0 0 0 0 11.5934 0.1976 -1.8103 C 0 0 0 0 0 0 10.4348 0.9818 -1.6563 C 0 0 0 0 0 0 9.9154 1.6334 -2.7249 F 0 0 0 0 0 0 9.9904 3.8021 -0.3847 O 0 0 0 0 0 0 2.7769 3.8495 -3.8997 H 0 0 0 0 0 0 1.9223 5.3824 -4.0228 H 0 0 0 0 0 0 3.2697 5.2377 -2.9001 H 0 0 0 0 0 0 3.9902 3.1476 -2.0271 H 0 0 0 0 0 0 3.0066 1.1804 1.6649 H 0 0 0 0 0 0 0.7092 2.1164 1.5634 H 0 0 0 0 0 0 -0.2652 4.2248 -1.1355 H 0 0 0 0 0 0 4.9769 0.4546 -0.0874 H 0 0 0 0 0 0 9.8826 0.4561 1.6839 H 0 0 0 0 0 0 11.9273 -0.9232 1.4026 H 0 0 0 0 0 0 13.0226 -1.0921 -0.8273 H 0 0 0 0 0 0 12.0621 0.1225 -2.7801 H 0 0 0 0 0 0 9.8580 4.7358 -0.4374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 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 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC03857165 > 15.7705 > 0.000113543 > 1 > ZINC03857165-1542 $$$$ ZINC03857166 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.2484 -4.1604 7.0855 C 0 0 0 0 0 0 -0.3699 -3.0554 7.2393 O 0 0 0 0 0 0 0.1025 -2.4423 6.0965 C 0 0 0 0 0 0 -0.1836 -2.8694 4.7758 C 0 0 0 0 0 0 0.3373 -2.1736 3.6641 C 0 0 0 0 0 0 1.1723 -1.0551 3.8758 C 0 0 0 0 0 0 1.4643 -0.6242 5.1828 C 0 0 0 0 0 0 0.9292 -1.3178 6.2818 C 0 0 0 0 0 0 1.2042 -0.9163 7.5524 O 0 0 0 0 0 0 0.0473 -2.6689 2.3079 C 0 0 0 0 0 0 -0.4821 -2.0209 1.2350 C 0 0 0 0 0 0 -0.5671 -2.7393 -0.0546 C 0 0 0 0 0 0 -0.2570 -3.9264 -0.1559 O 0 0 0 0 0 0 -0.9698 -2.0520 -1.1913 N 0 0 0 0 0 0 -1.3482 -0.8257 -1.0797 C 0 0 0 0 0 0 -1.4264 -0.0868 0.1104 N 0 0 0 0 0 0 -1.0271 -0.6442 1.2865 C 0 0 0 0 0 0 -1.1291 -0.0058 2.3380 O 0 0 0 0 0 0 -2.0373 1.2058 0.1263 C 0 0 0 0 0 0 -1.2645 2.3678 0.3575 C 0 0 0 0 0 0 -1.8801 3.6347 0.3667 C 0 0 0 0 0 0 -3.2668 3.7468 0.1461 C 0 0 0 0 0 0 -4.0394 2.5908 -0.0803 C 0 0 0 0 0 0 -3.4285 1.3229 -0.0890 C 0 0 0 0 0 0 -4.1810 0.2157 -0.2998 F 0 0 0 0 0 0 -1.6908 -0.1368 -2.2200 O 0 0 0 0 0 0 -0.7598 -4.9893 6.5715 H 0 0 0 0 0 0 -1.5541 -4.5175 8.0689 H 0 0 0 0 0 0 -2.1515 -3.8794 6.5417 H 0 0 0 0 0 0 -0.8087 -3.7288 4.5911 H 0 0 0 0 0 0 1.5857 -0.5171 3.0359 H 0 0 0 0 0 0 2.0954 0.2372 5.3431 H 0 0 0 0 0 0 0.7448 -1.4931 8.1476 H 0 0 0 0 0 0 0.3987 -3.6811 2.1660 H 0 0 0 0 0 0 -0.2019 2.2895 0.5365 H 0 0 0 0 0 0 -1.2882 4.5206 0.5484 H 0 0 0 0 0 0 -3.7393 4.7184 0.1563 H 0 0 0 0 0 0 -5.1036 2.6715 -0.2442 H 0 0 0 0 0 0 -1.6239 -0.7813 -2.9070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 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 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC03857166 > 17.4109 > 6.47449e-05 > 1 > ZINC03857166-1543 $$$$ ZINC03857206 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.1024 -7.6858 6.2218 C 0 0 0 0 0 0 1.6155 -6.6417 5.2157 C 0 0 0 0 0 0 0.8177 -7.2988 4.2422 O 0 0 0 0 0 0 0.2743 -6.5388 3.2260 C 0 0 0 0 0 0 0.4473 -5.1395 3.0831 C 0 0 0 0 0 0 -0.1406 -4.4478 2.0029 C 0 0 0 0 0 0 -0.9329 -5.1561 1.0736 C 0 0 0 0 0 0 -1.1106 -6.5453 1.2067 C 0 0 0 0 0 0 -0.5061 -7.2263 2.2774 C 0 0 0 0 0 0 -0.6685 -8.5692 2.4218 O 0 0 0 0 0 0 0.0354 -2.9899 1.9028 C 0 0 0 0 0 0 0.5186 -2.2390 0.8767 C 0 0 0 0 0 0 1.1125 -2.8069 -0.3570 C 0 0 0 0 0 0 1.2969 -4.0122 -0.5096 O 0 0 0 0 0 0 1.4894 -1.9489 -1.3825 N 0 0 0 0 0 0 1.3827 -0.6768 -1.2108 C 0 0 0 0 0 0 0.9153 -0.0333 -0.0557 N 0 0 0 0 0 0 0.4822 -0.7679 1.0036 C 0 0 0 0 0 0 0.0772 -0.2131 2.0325 O 0 0 0 0 0 0 0.7774 1.3875 -0.0140 C 0 0 0 0 0 0 1.6609 2.1772 0.7578 C 0 0 0 0 0 0 1.5135 3.5778 0.7845 C 0 0 0 0 0 0 0.4857 4.1934 0.0433 C 0 0 0 0 0 0 -0.3975 3.4078 -0.7232 C 0 0 0 0 0 0 -0.2543 2.0079 -0.7520 C 0 0 0 0 0 0 -1.1114 1.2580 -1.4862 F 0 0 0 0 0 0 1.7953 0.1601 -2.2215 O 0 0 0 0 0 0 2.6966 -8.4556 5.7291 H 0 0 0 0 0 0 2.7217 -7.2263 6.9922 H 0 0 0 0 0 0 1.2619 -8.1746 6.7149 H 0 0 0 0 0 0 2.4730 -6.1592 4.7438 H 0 0 0 0 0 0 1.0334 -5.8773 5.7330 H 0 0 0 0 0 0 1.0341 -4.5745 3.7903 H 0 0 0 0 0 0 -1.4047 -4.6370 0.2522 H 0 0 0 0 0 0 -1.7101 -7.0882 0.4910 H 0 0 0 0 0 0 -0.1896 -8.8409 3.1933 H 0 0 0 0 0 0 -0.3646 -2.4700 2.7631 H 0 0 0 0 0 0 2.4469 1.7114 1.3345 H 0 0 0 0 0 0 2.1872 4.1800 1.3776 H 0 0 0 0 0 0 0.3713 5.2675 0.0657 H 0 0 0 0 0 0 -1.1896 3.8749 -1.2893 H 0 0 0 0 0 0 2.0477 -0.4271 -2.9169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 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 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 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 42 1 0 0 0 M END > ZINC03857206 > 13.9351 > 0.000108002 > 1 > ZINC03857206-1544 $$$$ ZINC03857207 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7036 3.8202 -8.0824 C 0 0 0 0 0 0 6.9652 4.1513 -6.7844 C 0 0 0 0 0 0 5.5888 4.3249 -7.0864 O 0 0 0 0 0 0 4.7250 4.6021 -6.0459 C 0 0 0 0 0 0 5.1178 4.7799 -4.6959 C 0 0 0 0 0 0 4.1597 5.0522 -3.6963 C 0 0 0 0 0 0 2.7994 5.1725 -4.0544 C 0 0 0 0 0 0 2.3994 5.0000 -5.3921 C 0 0 0 0 0 0 3.3615 4.7164 -6.3765 C 0 0 0 0 0 0 2.9933 4.5496 -7.6756 O 0 0 0 0 0 0 4.6102 5.2662 -2.3106 C 0 0 0 0 0 0 4.2126 4.6614 -1.1586 C 0 0 0 0 0 0 4.7622 5.1507 0.1239 C 0 0 0 0 0 0 5.6300 6.0230 0.1655 O 0 0 0 0 0 0 4.2629 4.6442 1.3159 N 0 0 0 0 0 0 3.3955 3.6926 1.2766 C 0 0 0 0 0 0 2.8992 3.0696 0.1217 N 0 0 0 0 0 0 3.2912 3.5024 -1.1082 C 0 0 0 0 0 0 2.8812 2.9311 -2.1228 O 0 0 0 0 0 0 2.0799 1.9019 0.2187 C 0 0 0 0 0 0 0.7142 1.9447 -0.1471 C 0 0 0 0 0 0 -0.0813 0.7869 -0.0426 C 0 0 0 0 0 0 0.4822 -0.4161 0.4260 C 0 0 0 0 0 0 1.8431 -0.4624 0.7871 C 0 0 0 0 0 0 2.6417 0.6919 0.6830 C 0 0 0 0 0 0 3.9517 0.6358 1.0251 F 0 0 0 0 0 0 2.8649 3.2371 2.4613 O 0 0 0 0 0 0 7.5926 4.6237 -8.8108 H 0 0 0 0 0 0 8.7687 3.6778 -7.8999 H 0 0 0 0 0 0 7.3150 2.9052 -8.5298 H 0 0 0 0 0 0 7.3778 5.0633 -6.3501 H 0 0 0 0 0 0 7.0993 3.3388 -6.0683 H 0 0 0 0 0 0 6.1528 4.7050 -4.4020 H 0 0 0 0 0 0 2.0552 5.3890 -3.3027 H 0 0 0 0 0 0 1.3574 5.0828 -5.6632 H 0 0 0 0 0 0 3.7736 4.3523 -8.1759 H 0 0 0 0 0 0 5.3027 6.0927 -2.2363 H 0 0 0 0 0 0 0.2767 2.8611 -0.5160 H 0 0 0 0 0 0 -1.1233 0.8210 -0.3273 H 0 0 0 0 0 0 -0.1272 -1.3048 0.5032 H 0 0 0 0 0 0 2.2806 -1.3838 1.1414 H 0 0 0 0 0 0 3.3297 3.7239 3.1237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 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 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 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 42 1 0 0 0 M END > ZINC03857207 > 15.2196 > 7.4332e-05 > 1 > ZINC03857207-1545 $$$$ ZINC03857236 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.4638 1.3492 1.0985 C 0 0 0 0 0 0 -6.1368 1.8502 0.6016 C 0 0 0 0 0 0 -5.0128 0.9199 0.3256 C 0 0 0 0 0 0 -5.2087 -0.4814 0.3402 C 0 0 0 0 0 0 -4.1691 -1.3519 -0.0339 C 0 0 0 0 0 0 -2.9356 -0.8267 -0.4537 C 0 0 0 0 0 0 -2.7309 0.5654 -0.4672 C 0 0 0 0 0 0 -3.7432 1.4557 -0.0285 C 0 0 0 0 0 0 -3.5914 2.9665 0.0178 C 0 0 0 0 0 0 -2.4912 3.6535 0.0780 N 0 0 0 0 0 0 -1.2424 3.0796 0.3143 C 0 0 0 0 0 0 -0.2195 3.2447 -0.6359 C 0 0 0 0 0 0 1.0504 2.6801 -0.4193 C 0 0 0 0 0 0 1.3305 1.9482 0.7631 C 0 0 0 0 0 0 0.3068 1.8092 1.7382 C 0 0 0 0 0 0 -0.9643 2.3818 1.5082 C 0 0 0 0 0 0 0.5272 1.0350 3.0065 C 0 0 0 0 0 0 1.0511 -0.0726 3.0343 O 0 0 0 0 0 0 0.1157 1.6323 4.1191 N 0 0 0 0 0 0 2.5695 1.3960 1.0202 O 0 0 0 0 0 0 3.5381 1.3780 -0.0174 C 0 0 0 0 0 0 -4.8137 3.6317 -0.0041 N 0 0 0 0 0 0 -4.7639 4.6340 -0.1136 H 0 0 0 0 0 0 -5.9931 3.1205 0.3990 N 0 0 0 0 0 0 -7.3465 0.8142 2.0408 H 0 0 0 0 0 0 -8.1612 2.1703 1.2692 H 0 0 0 0 0 0 -7.9214 0.6763 0.3735 H 0 0 0 0 0 0 -6.1620 -0.9062 0.6160 H 0 0 0 0 0 0 -4.3260 -2.4210 -0.0246 H 0 0 0 0 0 0 -2.1422 -1.4898 -0.7683 H 0 0 0 0 0 0 -1.7784 0.9283 -0.8180 H 0 0 0 0 0 0 -0.4106 3.7997 -1.5429 H 0 0 0 0 0 0 1.7990 2.8319 -1.1807 H 0 0 0 0 0 0 -1.7474 2.2579 2.2421 H 0 0 0 0 0 0 -0.2742 2.5582 4.0674 H 0 0 0 0 0 0 0.2608 1.1529 4.9914 H 0 0 0 0 0 0 4.4124 0.8213 0.3196 H 0 0 0 0 0 0 3.1574 0.8832 -0.9119 H 0 0 0 0 0 0 3.8679 2.3861 -0.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 33 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC03857236 > 11.8689 > 8.40217e-05 > 1 > ZINC03857236-1546 $$$$ ZINC03857261 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 9.5796 7.0572 -0.3414 C 0 0 0 0 0 0 8.2780 7.8115 -0.5210 C 0 0 0 0 0 0 8.2981 9.2127 -0.7246 C 0 0 0 0 0 0 7.0941 9.9255 -0.8969 C 0 0 0 0 0 0 5.8957 9.1949 -0.8593 C 0 0 0 0 0 0 5.8427 7.8232 -0.6622 C 0 0 0 0 0 0 7.0499 7.1082 -0.4910 C 0 0 0 0 0 0 4.4137 7.4249 -0.6928 C 0 0 0 0 0 0 3.8768 6.1727 -0.5603 C 0 0 0 0 0 0 2.4526 5.7640 -0.6348 C 0 0 0 0 0 0 1.5166 6.4897 -0.9502 O 0 0 0 0 0 0 2.2110 4.4313 -0.3436 N 0 0 0 0 0 0 3.3067 3.8023 -0.1419 C 0 0 0 0 0 0 4.8262 4.7157 -0.2641 S 0 0 0 0 0 0 3.4046 2.4368 0.1671 N 0 0 0 0 0 0 4.7216 1.8147 0.3160 C 0 0 0 0 0 0 2.3604 1.5810 0.2545 C 0 0 0 0 0 0 1.4101 1.7180 1.2909 C 0 0 0 0 0 0 0.3309 0.8191 1.3940 C 0 0 0 0 0 0 0.1988 -0.2296 0.4631 C 0 0 0 0 0 0 1.1437 -0.3767 -0.5687 C 0 0 0 0 0 0 2.2206 0.5245 -0.6736 C 0 0 0 0 0 0 -0.8398 -1.1072 0.5521 O 0 0 0 0 0 0 3.6911 8.7011 -0.8860 C 0 0 0 0 0 0 2.4929 8.9537 -0.9027 O 0 0 0 0 0 0 4.6021 9.6720 -0.9987 N 0 0 0 0 0 0 9.9126 6.6488 -1.2958 H 0 0 0 0 0 0 10.3627 7.7110 0.0439 H 0 0 0 0 0 0 9.4566 6.2326 0.3614 H 0 0 0 0 0 0 9.2380 9.7454 -0.7502 H 0 0 0 0 0 0 7.0996 10.9945 -1.0522 H 0 0 0 0 0 0 7.0710 6.0432 -0.3397 H 0 0 0 0 0 0 5.2823 1.8665 -0.6182 H 0 0 0 0 0 0 5.2985 2.3071 1.0996 H 0 0 0 0 0 0 4.6446 0.7629 0.5959 H 0 0 0 0 0 0 1.5027 2.5237 2.0046 H 0 0 0 0 0 0 -0.3876 0.9473 2.1897 H 0 0 0 0 0 0 1.0396 -1.1797 -1.2837 H 0 0 0 0 0 0 2.9349 0.4051 -1.4746 H 0 0 0 0 0 0 -1.4556 -0.8992 1.2374 H 0 0 0 0 0 0 4.3710 10.6441 -1.1223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 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 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03857261 > 17.5086 > 9.86571e-05 > 1 > ZINC03857261-1547 $$$$ ZINC03857262 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.3951 2.7603 -1.2417 C 0 0 0 0 0 0 6.1456 3.5033 -0.8152 C 0 0 0 0 0 0 6.1836 4.9083 -0.6482 C 0 0 0 0 0 0 5.0166 5.6136 -0.2920 C 0 0 0 0 0 0 3.8442 4.8690 -0.0855 C 0 0 0 0 0 0 3.7845 3.4857 -0.1958 C 0 0 0 0 0 0 4.9431 2.7871 -0.6051 C 0 0 0 0 0 0 2.3832 3.0883 0.0985 C 0 0 0 0 0 0 1.7632 1.8781 0.2368 C 0 0 0 0 0 0 2.4012 0.5507 0.2686 C 0 0 0 0 0 0 3.5998 0.3582 0.4385 O 0 0 0 0 0 0 1.5295 -0.5203 0.1674 N 0 0 0 0 0 0 0.3161 -0.1192 0.2596 C 0 0 0 0 0 0 0.0269 1.6249 0.4651 S 0 0 0 0 0 0 -0.8117 -0.9528 0.2176 N 0 0 0 0 0 0 -2.1527 -0.3659 0.2454 C 0 0 0 0 0 0 -0.7826 -2.2941 0.0467 C 0 0 0 0 0 0 -1.2970 -2.8772 -1.1331 C 0 0 0 0 0 0 -1.2822 -4.2753 -1.3002 C 0 0 0 0 0 0 -0.7548 -5.1008 -0.2903 C 0 0 0 0 0 0 -0.2423 -4.5286 0.8903 C 0 0 0 0 0 0 -0.2597 -3.1303 1.0580 C 0 0 0 0 0 0 -0.7451 -6.4522 -0.4650 O 0 0 0 0 0 0 1.6703 4.3686 0.2529 C 0 0 0 0 0 0 0.4735 4.5884 0.4215 O 0 0 0 0 0 0 2.5725 5.3511 0.1882 N 0 0 0 0 0 0 7.4270 1.7667 -0.7931 H 0 0 0 0 0 0 7.4148 2.6479 -2.3260 H 0 0 0 0 0 0 8.2943 3.2952 -0.9347 H 0 0 0 0 0 0 7.1022 5.4515 -0.8177 H 0 0 0 0 0 0 5.0271 6.6895 -0.1974 H 0 0 0 0 0 0 4.9444 1.7299 -0.8003 H 0 0 0 0 0 0 -2.3096 0.2839 -0.6165 H 0 0 0 0 0 0 -2.9318 -1.1297 0.2280 H 0 0 0 0 0 0 -2.3033 0.2174 1.1546 H 0 0 0 0 0 0 -1.6991 -2.2535 -1.9177 H 0 0 0 0 0 0 -1.6732 -4.7151 -2.2060 H 0 0 0 0 0 0 0.1677 -5.1483 1.6736 H 0 0 0 0 0 0 0.1388 -2.6964 1.9636 H 0 0 0 0 0 0 -0.3394 -6.9248 0.2450 H 0 0 0 0 0 0 2.3476 6.3292 0.2665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 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 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03857262 > 17.6714 > 8.93277e-05 > 1 > ZINC03857262-1548 $$$$ ZINC03857263 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.4122 5.1923 -2.2593 C 0 0 0 0 0 0 -3.8146 5.2960 -0.9754 O 0 0 0 0 0 0 -2.5394 4.8025 -0.8113 C 0 0 0 0 0 0 -1.9880 4.8794 0.4828 C 0 0 0 0 0 0 -0.6947 4.3911 0.7472 C 0 0 0 0 0 0 0.0668 3.8082 -0.2853 C 0 0 0 0 0 0 -0.4673 3.7487 -1.5899 C 0 0 0 0 0 0 -1.7623 4.2355 -1.8517 C 0 0 0 0 0 0 1.3369 3.2913 -0.0116 N 0 0 0 0 0 0 1.4633 2.0201 0.2192 C 0 0 0 0 0 0 0.3607 1.1788 0.2027 N 0 0 0 0 0 0 -0.5480 1.5700 -0.0049 H 0 0 0 0 0 0 0.4788 -0.1764 0.4289 C 0 0 0 0 0 0 1.6223 -0.7368 0.6806 N 0 0 0 0 0 0 2.7221 0.1356 0.7030 C 0 0 0 0 0 0 2.7070 1.4198 0.4964 N 0 0 0 0 0 0 3.9343 -0.4274 0.9697 N 0 0 0 0 0 0 -0.8115 -0.9632 0.3608 C 0 0 0 0 0 0 -2.2362 -0.0553 -0.3246 S 0 0 0 0 0 0 -3.4660 -1.3361 -0.4073 C 0 0 0 0 0 0 -3.2596 -2.4307 0.3090 N 0 0 0 0 0 0 -4.2086 -3.3750 0.2394 C 0 0 0 0 0 0 -5.3545 -3.2106 -0.5466 C 0 0 0 0 0 0 -5.4548 -2.0068 -1.2533 C 0 0 0 0 0 0 -4.5035 -1.0658 -1.1808 N 0 0 0 0 0 0 -3.8539 5.7592 -3.0054 H 0 0 0 0 0 0 -4.4924 4.1524 -2.5792 H 0 0 0 0 0 0 -5.4209 5.6035 -2.2207 H 0 0 0 0 0 0 -2.5671 5.3193 1.2815 H 0 0 0 0 0 0 -0.2913 4.4612 1.7475 H 0 0 0 0 0 0 0.1145 3.3236 -2.3958 H 0 0 0 0 0 0 -2.1355 4.1643 -2.8616 H 0 0 0 0 0 0 4.0463 -1.4112 1.1441 H 0 0 0 0 0 0 4.7800 0.1158 1.0082 H 0 0 0 0 0 0 -0.6439 -1.8536 -0.2465 H 0 0 0 0 0 0 -1.0620 -1.3105 1.3637 H 0 0 0 0 0 0 -4.0517 -4.2732 0.8182 H 0 0 0 0 0 0 -6.1201 -3.9699 -0.6037 H 0 0 0 0 0 0 -6.3069 -1.7973 -1.8829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC03857263 > -202.873 > 9.301e-05 > 1 > ZINC03857263-1549 $$$$ ZINC03857449 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.2552 0.8847 0.0679 C 0 0 0 0 0 0 -1.3441 1.6521 0.5232 C 0 0 0 0 0 0 -1.2466 3.0571 0.5717 C 0 0 0 0 0 0 -0.0596 3.7061 0.1552 C 0 0 0 0 0 0 1.0333 2.9259 -0.2826 C 0 0 0 0 0 0 0.9351 1.5214 -0.3316 C 0 0 0 0 0 0 0.0701 5.2012 0.2122 C 0 0 0 0 0 0 1.1517 5.7470 0.4281 O 0 0 0 0 0 0 -1.0446 5.8934 -0.0567 N 0 0 0 0 0 0 -1.0318 7.2842 -0.0834 N 0 0 0 0 0 0 -2.1952 8.0403 -0.0083 C 0 0 0 0 0 0 -2.3135 9.3924 0.0938 C 0 0 0 0 0 0 -3.6258 10.0645 0.1524 C 0 0 0 0 0 0 -3.8087 11.3061 0.2463 N 0 0 0 0 0 0 -2.6991 12.1533 0.3015 C 0 0 0 0 0 0 -2.9056 13.3611 0.3916 O 0 0 0 0 0 0 -1.4181 11.6369 0.2554 N 0 0 0 0 0 0 -1.1497 10.2903 0.1559 C 0 0 0 0 0 0 0.0068 9.8509 0.1212 O 0 0 0 0 0 0 -0.2509 12.5794 0.3175 C 0 0 0 0 0 0 -0.1368 13.3472 1.6590 C 0 0 0 0 0 0 1.1526 14.1843 1.7020 C 0 0 0 0 0 0 1.2396 15.1373 0.4976 C 0 0 0 0 0 0 1.1359 14.3726 -0.8331 C 0 0 0 0 0 0 -0.1537 13.5372 -0.8973 C 0 0 0 0 0 0 -4.7065 9.2128 0.0955 O 0 0 0 0 0 0 -0.3287 -0.1928 0.0336 H 0 0 0 0 0 0 -2.2520 1.1607 0.8426 H 0 0 0 0 0 0 -2.0856 3.6263 0.9445 H 0 0 0 0 0 0 1.9528 3.4098 -0.5830 H 0 0 0 0 0 0 1.7758 0.9337 -0.6715 H 0 0 0 0 0 0 -1.9067 5.4364 -0.3097 H 0 0 0 0 0 0 -0.1140 7.7235 0.0257 H 0 0 0 0 0 0 -3.0791 7.4206 -0.0551 H 0 0 0 0 0 0 0.6872 12.0266 0.2699 H 0 0 0 0 0 0 -0.9845 14.0149 1.8118 H 0 0 0 0 0 0 -0.1415 12.6458 2.4941 H 0 0 0 0 0 0 2.0205 13.5233 1.7097 H 0 0 0 0 0 0 1.1932 14.7546 2.6307 H 0 0 0 0 0 0 2.1757 15.6958 0.5330 H 0 0 0 0 0 0 0.4384 15.8755 0.5578 H 0 0 0 0 0 0 2.0030 13.7208 -0.9496 H 0 0 0 0 0 0 1.1650 15.0739 -1.6677 H 0 0 0 0 0 0 -0.1703 12.9670 -1.8268 H 0 0 0 0 0 0 -1.0025 14.2196 -0.9385 H 0 0 0 0 0 0 -5.4573 9.7866 0.1440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03857449 > 38.0797 > 0.000105363 > 1 > ZINC03857449-1550 $$$$ ZINC03857518 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.2468 6.4921 10.9216 C 0 0 0 0 0 0 5.1211 6.1914 9.6991 C 0 0 0 0 0 0 4.2992 5.7007 8.4973 C 0 0 0 0 0 0 5.1729 5.3948 7.2662 C 0 0 0 0 0 0 4.3647 4.9462 6.0456 C 0 0 0 0 0 0 3.2122 4.5315 6.1620 O 0 0 0 0 0 0 4.9739 5.0246 4.8562 N 0 0 0 0 0 0 4.3192 4.6135 3.7016 N 0 0 0 0 0 0 4.6450 5.1183 2.4488 C 0 0 0 0 0 0 3.9866 4.9310 1.2736 C 0 0 0 0 0 0 4.4533 5.5213 -0.0014 C 0 0 0 0 0 0 3.8856 5.3929 -1.1220 N 0 0 0 0 0 0 2.7162 4.6292 -1.2017 C 0 0 0 0 0 0 2.1438 4.5146 -2.2850 O 0 0 0 0 0 0 2.2093 4.0355 -0.0736 N 0 0 0 0 0 0 2.7564 4.1314 1.1742 C 0 0 0 0 0 0 2.2237 3.5901 2.1521 O 0 0 0 0 0 0 1.0840 3.1763 -0.2318 C 0 0 0 0 0 0 -0.2316 3.6704 -0.0803 C 0 0 0 0 0 0 -1.3301 2.8031 -0.2410 C 0 0 0 0 0 0 -1.1180 1.4452 -0.5523 C 0 0 0 0 0 0 0.1938 0.9529 -0.7028 C 0 0 0 0 0 0 1.2942 1.8158 -0.5429 C 0 0 0 0 0 0 2.5548 1.3388 -0.6850 F 0 0 0 0 0 0 5.6074 6.2651 0.1050 O 0 0 0 0 0 0 3.5130 7.2682 10.7016 H 0 0 0 0 0 0 3.7055 5.6034 11.2480 H 0 0 0 0 0 0 4.8531 6.8370 11.7595 H 0 0 0 0 0 0 5.8650 5.4398 9.9669 H 0 0 0 0 0 0 5.6748 7.0903 9.4249 H 0 0 0 0 0 0 3.5511 6.4507 8.2348 H 0 0 0 0 0 0 3.7433 4.8047 8.7797 H 0 0 0 0 0 0 5.8894 4.6090 7.5065 H 0 0 0 0 0 0 5.7485 6.2815 6.9990 H 0 0 0 0 0 0 5.9273 5.3366 4.7488 H 0 0 0 0 0 0 3.4256 4.1373 3.8500 H 0 0 0 0 0 0 5.5494 5.7088 2.4753 H 0 0 0 0 0 0 -0.4002 4.7101 0.1586 H 0 0 0 0 0 0 -2.3361 3.1804 -0.1249 H 0 0 0 0 0 0 -1.9609 0.7805 -0.6752 H 0 0 0 0 0 0 0.3616 -0.0868 -0.9404 H 0 0 0 0 0 0 5.7763 6.5584 -0.7785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 42 1 0 0 0 M END > ZINC03857518 > 9.82462 > 0.000210793 > 1 > ZINC03857518-1551 $$$$ ZINC03857661 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -10.0314 0.2034 -4.2687 C 0 0 0 0 0 0 -9.1706 1.0303 -3.5240 C 0 0 0 0 0 0 -7.8111 1.1322 -3.8757 C 0 0 0 0 0 0 -7.2937 0.4055 -4.9745 C 0 0 0 0 0 0 -8.1718 -0.4204 -5.7255 C 0 0 0 0 0 0 -9.5330 -0.5188 -5.3689 C 0 0 0 0 0 0 -7.6882 -1.1450 -6.8333 C 0 0 0 0 0 0 -6.3348 -1.0490 -7.2028 C 0 0 0 0 0 0 -5.4586 -0.2381 -6.4593 C 0 0 0 0 0 0 -5.9208 0.4814 -5.3370 C 0 0 0 0 0 0 -4.9939 1.2480 -4.6153 N 0 0 0 0 0 0 -4.4357 0.7399 -3.5603 C 0 0 0 0 0 0 -4.7625 -0.5425 -3.1253 N 0 0 0 0 0 0 -5.4499 -1.0199 -3.6866 H 0 0 0 0 0 0 -4.2065 -1.1143 -1.9949 C 0 0 0 0 0 0 -3.3350 -0.4664 -1.2900 N 0 0 0 0 0 0 -2.9830 0.8656 -1.7662 C 0 0 0 0 0 0 -3.4891 1.4469 -2.8005 N 0 0 0 0 0 0 -1.9658 1.6723 -0.9651 C 0 0 1 0 0 0 -1.7744 2.6148 -1.4788 H 0 0 0 0 0 0 -2.3953 1.9565 0.4867 C 0 0 0 0 0 0 -1.1001 2.0015 1.3121 C 0 0 0 0 0 0 -0.1268 1.0336 0.6272 C 0 0 0 0 0 0 -0.6149 0.9777 -0.8108 C 0 0 0 0 0 0 0.0427 0.4853 -1.7266 O 0 0 0 0 0 0 -4.6197 -2.3860 -1.6562 N 0 0 0 0 0 0 -11.0755 0.1294 -4.0011 H 0 0 0 0 0 0 -9.5529 1.5937 -2.6850 H 0 0 0 0 0 0 -7.1709 1.7826 -3.2972 H 0 0 0 0 0 0 -10.2028 -1.1449 -5.9404 H 0 0 0 0 0 0 -8.3549 -1.7684 -7.4115 H 0 0 0 0 0 0 -5.9675 -1.5941 -8.0602 H 0 0 0 0 0 0 -4.4199 -0.1682 -6.7515 H 0 0 0 0 0 0 -2.9600 2.8859 0.5647 H 0 0 0 0 0 0 -3.0367 1.1589 0.8661 H 0 0 0 0 0 0 -1.2740 1.7379 2.3559 H 0 0 0 0 0 0 -0.6827 3.0095 1.2949 H 0 0 0 0 0 0 -0.1927 0.0337 1.0559 H 0 0 0 0 0 0 0.9077 1.3723 0.6837 H 0 0 0 0 0 0 -5.2843 -2.9556 -2.1574 H 0 0 0 0 0 0 -4.2363 -2.8626 -0.8516 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03857661 > 19_R_24_17_21_20 > 12.4918 > 7.96817e-05 > 1 > 19_R_24_17_21_20 > 19_R_24_17_21_20 > ZINC03857661-1552 $$$$ ZINC03857662 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.6835 2.0068 -0.4026 C 0 0 0 0 0 0 9.4193 2.3677 -0.9033 C 0 0 0 0 0 0 8.4719 1.3726 -1.2108 C 0 0 0 0 0 0 8.7750 0.0036 -1.0179 C 0 0 0 0 0 0 10.0567 -0.3518 -0.5197 C 0 0 0 0 0 0 11.0022 0.6491 -0.2133 C 0 0 0 0 0 0 10.3920 -1.7075 -0.3306 C 0 0 0 0 0 0 9.4602 -2.7144 -0.6395 C 0 0 0 0 0 0 8.1870 -2.3689 -1.1269 C 0 0 0 0 0 0 7.8272 -1.0165 -1.3067 C 0 0 0 0 0 0 6.5325 -0.7318 -1.7651 N 0 0 0 0 0 0 5.6030 -0.4503 -0.9051 C 0 0 0 0 0 0 5.8807 -0.4047 0.4592 N 0 0 0 0 0 0 6.8377 -0.6023 0.7055 H 0 0 0 0 0 0 4.9246 -0.0891 1.4079 C 0 0 0 0 0 0 3.7069 0.1718 1.0541 N 0 0 0 0 0 0 3.4212 0.0993 -0.3736 C 0 0 0 0 0 0 4.2829 -0.1701 -1.2948 N 0 0 0 0 0 0 2.0020 0.4059 -0.8414 C 0 0 2 0 0 0 1.9422 0.2565 -1.9198 H 0 0 0 0 0 0 1.5208 1.8270 -0.4923 C 0 0 0 0 0 0 0.0043 1.7196 -0.2695 C 0 0 0 0 0 0 -0.2440 0.3115 0.2864 C 0 0 0 0 0 0 0.9405 -0.4965 -0.2167 C 0 0 0 0 0 0 0.9857 -1.7251 -0.1715 O 0 0 0 0 0 0 5.3230 -0.0618 2.7282 N 0 0 0 0 0 0 11.4117 2.7707 -0.1713 H 0 0 0 0 0 0 9.1758 3.4088 -1.0590 H 0 0 0 0 0 0 7.5117 1.6720 -1.6056 H 0 0 0 0 0 0 11.9783 0.3805 0.1636 H 0 0 0 0 0 0 11.3686 -1.9820 0.0412 H 0 0 0 0 0 0 9.7225 -3.7541 -0.5071 H 0 0 0 0 0 0 7.4772 -3.1494 -1.3641 H 0 0 0 0 0 0 1.7668 2.5399 -1.2797 H 0 0 0 0 0 0 1.9950 2.1846 0.4236 H 0 0 0 0 0 0 -0.5205 1.8331 -1.2195 H 0 0 0 0 0 0 -0.3639 2.4962 0.4017 H 0 0 0 0 0 0 -0.2309 0.3062 1.3762 H 0 0 0 0 0 0 -1.1886 -0.1116 -0.0553 H 0 0 0 0 0 0 4.6657 0.1447 3.4678 H 0 0 0 0 0 0 6.2464 -0.2611 3.0817 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03857662 > 19_S_24_17_21_20 > 12.4918 > 0.000107681 > 1 > 19_S_24_17_21_20 > 19_S_24_17_21_20 > ZINC03857662-1553 $$$$ ZINC03857800 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -4.4583 0.8976 -5.7797 C 0 0 0 0 0 0 -4.3531 0.0650 -4.5805 N 0 0 0 0 0 0 -3.4844 0.4597 -3.5276 C 0 0 0 0 0 0 -3.3989 -0.3212 -2.4224 C 0 0 0 0 0 0 -4.1670 -1.5593 -2.2864 C 0 0 0 0 0 0 -4.1033 -2.2928 -1.3035 O 0 0 0 0 0 0 -4.9531 -1.8254 -3.3458 N 0 0 0 0 0 0 -5.5025 -2.6664 -3.3000 H 0 0 0 0 0 0 -5.0872 -1.0857 -4.4769 C 0 0 0 0 0 0 -5.8534 -1.4651 -5.3606 O 0 0 0 0 0 0 -2.4992 0.2881 -1.5463 N 0 0 0 0 0 0 -2.0891 1.3864 -2.2265 C 0 0 0 0 0 0 -2.6587 1.5707 -3.4167 N 0 0 0 0 0 0 -1.1496 2.2450 -1.6912 N 0 0 0 0 0 0 -0.6711 3.5500 -2.0925 C 0 0 0 0 0 0 -1.2591 4.6226 -1.1739 C 0 0 0 0 0 0 -0.8159 4.3767 0.1497 O 0 0 0 0 0 0 -2.0972 -0.1344 -0.2049 C 0 0 0 0 0 0 -0.6953 -0.7388 -0.1981 C 0 0 0 0 0 0 -0.5468 -2.0156 -0.7829 C 0 0 0 0 0 0 0.7086 -2.6432 -0.8423 C 0 0 0 0 0 0 1.8376 -1.9971 -0.3141 C 0 0 0 0 0 0 1.7121 -0.7268 0.2816 C 0 0 0 0 0 0 0.4442 -0.0844 0.3547 C 0 0 0 0 0 0 0.3749 1.1886 0.9769 C 0 0 0 0 0 0 1.5302 1.8083 1.4887 C 0 0 0 0 0 0 2.7761 1.1649 1.4024 C 0 0 0 0 0 0 2.8648 -0.1032 0.8027 C 0 0 0 0 0 0 -4.1805 0.3256 -6.6659 H 0 0 0 0 0 0 -5.4825 1.2489 -5.9102 H 0 0 0 0 0 0 -3.8109 1.7736 -5.7370 H 0 0 0 0 0 0 -0.7459 1.9680 -0.8070 H 0 0 0 0 0 0 0.4189 3.5630 -2.0558 H 0 0 0 0 0 0 -0.9601 3.7369 -3.1280 H 0 0 0 0 0 0 -0.9283 5.6124 -1.4918 H 0 0 0 0 0 0 -2.3498 4.6144 -1.2149 H 0 0 0 0 0 0 -1.1576 5.0584 0.7095 H 0 0 0 0 0 0 -2.7946 -0.8737 0.1821 H 0 0 0 0 0 0 -2.2120 0.7104 0.4681 H 0 0 0 0 0 0 -1.4064 -2.5242 -1.1951 H 0 0 0 0 0 0 0.8055 -3.6190 -1.2957 H 0 0 0 0 0 0 2.8008 -2.4833 -0.3669 H 0 0 0 0 0 0 -0.5460 1.7372 1.0838 H 0 0 0 0 0 0 1.4559 2.7843 1.9469 H 0 0 0 0 0 0 3.6619 1.6419 1.7962 H 0 0 0 0 0 0 3.8250 -0.5944 0.7416 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03857800 > -43.2404 > 6.53298e-05 > 1 > ZINC03857800-1554 $$$$ ZINC03857800 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -4.0540 1.0616 -5.7541 C 0 0 0 0 0 0 -4.0294 0.1112 -4.6376 N 0 0 0 0 0 0 -3.3643 0.4347 -3.4266 C 0 0 0 0 0 0 -3.3286 -0.4304 -2.3899 C 0 0 0 0 0 0 -4.0025 -1.7565 -2.5219 C 0 0 0 0 0 0 -3.9950 -2.5935 -1.6274 O 0 0 0 0 0 0 -4.6061 -1.9495 -3.7088 N 0 0 0 0 0 0 -5.0738 -2.8339 -3.8342 H 0 0 0 0 0 0 -4.6553 -1.0976 -4.7616 C 0 0 0 0 0 0 -5.2465 -1.4223 -5.7830 O 0 0 0 0 0 0 -2.6011 0.1394 -1.3707 N 0 0 0 0 0 0 -2.1925 1.3486 -1.8138 C 0 0 0 0 0 0 -1.4278 2.2222 -1.1595 N 0 0 0 0 0 0 -1.2334 3.6278 -1.5017 C 0 0 0 0 0 0 -0.4220 3.8391 -2.7935 C 0 0 0 0 0 0 -1.2452 3.6347 -3.9346 O 0 0 0 0 0 0 -2.2844 -0.3994 -0.0316 C 0 0 0 0 0 0 -0.7993 -0.7214 0.0882 C 0 0 0 0 0 0 -0.3263 -1.8316 -0.6453 C 0 0 0 0 0 0 1.0355 -2.1767 -0.6345 C 0 0 0 0 0 0 1.9443 -1.4097 0.1120 C 0 0 0 0 0 0 1.4917 -0.3066 0.8619 C 0 0 0 0 0 0 0.1132 0.0452 0.8702 C 0 0 0 0 0 0 -0.2915 1.1513 1.6618 C 0 0 0 0 0 0 0.6483 1.8920 2.4036 C 0 0 0 0 0 0 2.0082 1.5400 2.3744 C 0 0 0 0 0 0 2.4276 0.4400 1.6069 C 0 0 0 0 0 0 -3.5849 0.6253 -6.6382 H 0 0 0 0 0 0 -5.0826 1.3150 -6.0191 H 0 0 0 0 0 0 -3.5347 1.9939 -5.5334 H 0 0 0 0 0 0 -0.9532 1.9280 -0.3101 H 0 0 0 0 0 0 -2.1930 4.1455 -1.5541 H 0 0 0 0 0 0 -0.6913 4.0854 -0.6718 H 0 0 0 0 0 0 -0.0626 4.8700 -2.8206 H 0 0 0 0 0 0 0.4627 3.1997 -2.8265 H 0 0 0 0 0 0 -0.8230 4.0840 -4.6613 H 0 0 0 0 0 0 -2.8522 -1.3118 0.1432 H 0 0 0 0 0 0 -2.6530 0.3033 0.7110 H 0 0 0 0 0 0 -1.0130 -2.4343 -1.2217 H 0 0 0 0 0 0 1.3860 -3.0316 -1.1954 H 0 0 0 0 0 0 2.9907 -1.6806 0.1158 H 0 0 0 0 0 0 -1.3193 1.4624 1.7448 H 0 0 0 0 0 0 0.3251 2.7271 3.0092 H 0 0 0 0 0 0 2.7286 2.1039 2.9504 H 0 0 0 0 0 0 3.4736 0.1679 1.5999 H 0 0 0 0 0 0 -2.6559 1.5398 -3.0548 N 0 3 0 0 0 0 -2.3791 2.3594 -3.6067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 46 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 46 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03857800 > -37.1481 > 4.79183e-05 > 1 > ZINC03857800-1555 $$$$ ZINC03857926 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.6975 -1.1765 3.3669 C 0 0 0 0 0 0 1.0729 0.0163 3.8192 O 0 0 0 0 0 0 1.8653 1.0991 4.1409 C 0 0 0 0 0 0 3.2791 1.0832 4.0352 C 0 0 0 0 0 0 4.0378 2.2190 4.3728 C 0 0 0 0 0 0 3.3959 3.3840 4.8256 C 0 0 0 0 0 0 1.9944 3.4129 4.9324 C 0 0 0 0 0 0 1.2196 2.2884 4.5798 C 0 0 0 0 0 0 -0.1742 2.3969 4.7231 N 0 0 0 0 0 0 -0.9689 2.2745 3.7039 C 0 0 0 0 0 0 -0.4811 1.9988 2.4376 N 0 0 0 0 0 0 0.5041 1.7969 2.3417 H 0 0 0 0 0 0 -1.3170 1.8432 1.3526 C 0 0 0 0 0 0 -2.6040 1.9853 1.4469 N 0 0 0 0 0 0 -3.0753 2.2862 2.7349 C 0 0 0 0 0 0 -2.3655 2.4291 3.8156 N 0 0 0 0 0 0 -4.4231 2.4426 2.8635 N 0 0 0 0 0 0 -0.6362 1.4737 0.0531 C 0 0 0 0 0 0 1.1079 0.9684 0.2083 S 0 0 0 0 0 0 1.4099 0.2926 -1.4046 C 0 0 0 0 0 0 2.3759 -0.6084 -1.4627 N 0 0 0 0 0 0 2.6351 -1.1246 -2.6721 C 0 0 0 0 0 0 1.9229 -0.7286 -3.8100 C 0 0 0 0 0 0 0.9279 0.2360 -3.6152 C 0 0 0 0 0 0 0.6716 0.7498 -2.4039 N 0 0 0 0 0 0 0.9321 -1.9229 3.1554 H 0 0 0 0 0 0 2.2573 -1.0113 2.4452 H 0 0 0 0 0 0 2.3617 -1.5915 4.1261 H 0 0 0 0 0 0 3.8117 0.2072 3.6987 H 0 0 0 0 0 0 5.1149 2.1931 4.2911 H 0 0 0 0 0 0 3.9761 4.2546 5.0956 H 0 0 0 0 0 0 1.5069 4.3098 5.2878 H 0 0 0 0 0 0 -5.0547 2.3464 2.0874 H 0 0 0 0 0 0 -4.8540 2.6515 3.7479 H 0 0 0 0 0 0 -0.7012 2.3173 -0.6348 H 0 0 0 0 0 0 -1.1924 0.6542 -0.4039 H 0 0 0 0 0 0 3.4208 -1.8630 -2.7333 H 0 0 0 0 0 0 2.1307 -1.1435 -4.7850 H 0 0 0 0 0 0 0.3318 0.5989 -4.4395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC03857926 > -205.561 > 0.000126047 > 1 > ZINC03857926-1556 $$$$ ZINC03857987 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.7294 5.7014 1.5854 C 0 0 0 0 0 0 2.1880 4.3395 1.0919 C 0 0 0 0 0 0 3.5702 4.1178 0.9220 C 0 0 0 0 0 0 4.0400 2.8782 0.4576 C 0 0 0 0 0 0 3.1291 1.8534 0.1528 C 0 0 0 0 0 0 1.7414 2.0539 0.3205 C 0 0 0 0 0 0 1.2634 3.3017 0.8016 C 0 0 0 0 0 0 -0.2334 3.5237 1.0028 C 0 0 0 0 0 0 0.8670 1.0817 -0.0103 N 0 0 0 0 0 0 0.8650 -0.2971 0.1299 C 0 0 0 0 0 0 1.8126 -1.0247 0.5919 N 0 0 0 0 0 0 1.4262 -2.3553 0.5857 C 0 0 0 0 0 0 2.1464 -3.2368 1.0491 O 0 0 0 0 0 0 0.0939 -2.5920 0.0003 C 0 0 0 0 0 0 -0.5324 -3.7765 -0.1839 C 0 0 0 0 0 0 -0.0397 -5.1517 0.0078 C 0 0 0 0 0 0 -0.8711 -6.0836 0.6678 C 0 0 0 0 0 0 -0.4465 -7.4131 0.8617 C 0 0 0 0 0 0 0.8158 -7.8112 0.3904 C 0 0 0 0 0 0 1.6511 -6.8988 -0.2712 C 0 0 0 0 0 0 1.2232 -5.5719 -0.4709 C 0 0 0 0 0 0 2.8713 -7.3340 -0.7077 O 0 0 0 0 0 0 1.2748 -9.0788 0.5515 O 0 0 0 0 0 0 -0.6462 -1.0504 -0.4008 S 0 0 0 0 0 0 1.3382 5.6263 2.6003 H 0 0 0 0 0 0 2.5517 6.4174 1.5980 H 0 0 0 0 0 0 0.9519 6.1065 0.9374 H 0 0 0 0 0 0 4.2820 4.8991 1.1473 H 0 0 0 0 0 0 5.0996 2.7125 0.3296 H 0 0 0 0 0 0 3.5069 0.9098 -0.2142 H 0 0 0 0 0 0 -0.7331 2.6144 1.3370 H 0 0 0 0 0 0 -0.4391 4.2723 1.7664 H 0 0 0 0 0 0 -0.6934 3.8540 0.0714 H 0 0 0 0 0 0 -0.0085 1.4952 -0.2847 H 0 0 0 0 0 0 -1.5234 -3.7284 -0.6113 H 0 0 0 0 0 0 -1.8409 -5.7808 1.0352 H 0 0 0 0 0 0 -1.0820 -8.1229 1.3701 H 0 0 0 0 0 0 1.8580 -4.8715 -0.9924 H 0 0 0 0 0 0 3.4053 -6.6336 -1.0516 H 0 0 0 0 0 0 2.1381 -9.0808 0.1535 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03857987 > -11.6959 > 9.73689e-05 > 1 > ZINC03857987-1557 $$$$ ZINC03857999 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.4100 2.9608 1.4720 C 0 0 0 0 0 0 0.6551 1.9880 1.0104 C 0 0 0 0 0 0 1.5222 1.3907 1.9477 C 0 0 0 0 0 0 2.5137 0.4883 1.5184 C 0 0 0 0 0 0 2.6516 0.1836 0.1475 C 0 0 0 0 0 0 1.7668 0.7639 -0.7861 C 0 0 0 0 0 0 0.7753 1.6663 -0.3567 C 0 0 0 0 0 0 3.6669 -0.6756 -0.2843 N 0 0 0 0 0 0 4.8210 -0.1707 -0.5973 C 0 0 0 0 0 0 5.0503 1.1945 -0.5078 N 0 0 0 0 0 0 4.2985 1.7933 -0.1924 H 0 0 0 0 0 0 6.2699 1.7485 -0.8360 C 0 0 0 0 0 0 7.2676 1.0260 -1.2457 N 0 0 0 0 0 0 7.0123 -0.3521 -1.3285 C 0 0 0 0 0 0 5.8993 -0.9609 -1.0413 N 0 0 0 0 0 0 8.0442 -1.1328 -1.7563 N 0 0 0 0 0 0 6.3686 3.2513 -0.6875 C 0 0 0 0 0 0 4.8542 4.0778 -0.0962 S 0 0 0 0 0 0 5.3586 5.7833 -0.0530 C 0 0 0 0 0 0 6.5972 6.0701 -0.4240 N 0 0 0 0 0 0 6.9482 7.3632 -0.3812 C 0 0 0 0 0 0 6.0531 8.3554 0.0334 C 0 0 0 0 0 0 4.7737 7.9227 0.3999 C 0 0 0 0 0 0 4.4278 6.6290 0.3553 N 0 0 0 0 0 0 -1.3306 2.4264 1.7074 H 0 0 0 0 0 0 -0.0863 3.4985 2.3637 H 0 0 0 0 0 0 -0.6274 3.6967 0.6974 H 0 0 0 0 0 0 1.4301 1.6200 2.9996 H 0 0 0 0 0 0 3.1737 0.0347 2.2446 H 0 0 0 0 0 0 1.8510 0.5228 -1.8365 H 0 0 0 0 0 0 0.1072 2.1081 -1.0820 H 0 0 0 0 0 0 8.9425 -0.7537 -2.0016 H 0 0 0 0 0 0 7.9578 -2.1307 -1.8481 H 0 0 0 0 0 0 7.1830 3.4786 0.0013 H 0 0 0 0 0 0 6.6457 3.6773 -1.6525 H 0 0 0 0 0 0 7.9560 7.6093 -0.6814 H 0 0 0 0 0 0 6.3338 9.3974 0.0687 H 0 0 0 0 0 0 4.0207 8.6220 0.7322 H 0 0 0 0 0 0 1 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 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 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 M END > ZINC03857999 > -203.802 > 0.000193093 > 1 > ZINC03857999-1558 $$$$ ZINC03858040 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.9354 2.7939 2.1344 C 0 0 0 0 0 0 -7.4605 3.8103 1.2442 N 0 0 0 0 0 0 -8.7379 4.1042 0.9563 C 0 0 0 0 0 0 -8.9009 5.1022 0.0907 N 0 0 0 0 0 0 -7.6180 5.5033 -0.2211 N 0 0 0 0 0 0 -6.8054 4.7103 0.4863 C 0 0 0 0 0 0 -5.0434 4.7841 0.4658 S 0 0 0 0 0 0 -4.8197 6.2529 -0.5965 C 0 0 0 0 0 0 -3.3812 6.6676 -0.8298 C 0 0 0 0 0 0 -2.4305 5.7386 -0.4656 N 0 0 0 0 0 0 -2.7159 4.8855 -0.0084 H 0 0 0 0 0 0 -1.0744 5.9965 -0.5767 C 0 0 0 0 0 0 -0.1890 5.1185 -0.2156 N 0 0 0 0 0 0 -0.5709 3.8604 0.2802 C 0 0 0 0 0 0 -0.1606 2.7244 -0.4477 C 0 0 0 0 0 0 -0.4922 1.4303 -0.0093 C 0 0 0 0 0 0 -1.2313 1.2615 1.1739 C 0 0 0 0 0 0 -1.6322 2.3853 1.9199 C 0 0 0 0 0 0 -1.3026 3.6951 1.4885 C 0 0 0 0 0 0 -1.6761 4.8319 2.1750 O 0 0 0 0 0 0 -2.3504 4.6899 3.4162 C 0 0 0 0 0 0 -0.7182 7.2495 -1.1147 N 0 0 0 0 0 0 -1.6820 8.0576 -1.4471 C 0 0 0 0 0 0 -3.0611 7.8230 -1.3269 N 0 0 0 0 0 0 -1.3183 9.2637 -1.9674 N 0 0 0 0 0 0 -6.3394 3.2648 2.9167 H 0 0 0 0 0 0 -7.7515 2.2365 2.5946 H 0 0 0 0 0 0 -6.3054 2.1043 1.5717 H 0 0 0 0 0 0 -9.5749 3.5758 1.3893 H 0 0 0 0 0 0 -5.3535 7.0929 -0.1492 H 0 0 0 0 0 0 -5.2860 6.0666 -1.5648 H 0 0 0 0 0 0 0.4160 2.8475 -1.3538 H 0 0 0 0 0 0 -0.1727 0.5694 -0.5788 H 0 0 0 0 0 0 -1.4831 0.2677 1.5148 H 0 0 0 0 0 0 -2.1904 2.2120 2.8265 H 0 0 0 0 0 0 -1.7497 4.1320 4.1358 H 0 0 0 0 0 0 -2.5354 5.6780 3.8374 H 0 0 0 0 0 0 -3.3170 4.2002 3.2908 H 0 0 0 0 0 0 -0.3550 9.5264 -2.0870 H 0 0 0 0 0 0 -1.9923 9.9545 -2.2495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03858040 > -92.0716 > 0.000101497 > 1 > ZINC03858040-1559 $$$$ ZINC03858109 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 13.8219 -1.4466 -1.6881 C 0 0 0 0 0 0 12.6067 -2.0147 -1.2215 O 0 0 0 0 0 0 11.4486 -1.2839 -1.3696 C 0 0 0 0 0 0 11.3880 0.0087 -1.9478 C 0 0 0 0 0 0 10.1558 0.6830 -2.0574 C 0 0 0 0 0 0 8.9682 0.0843 -1.5951 C 0 0 0 0 0 0 9.0272 -1.2009 -1.0206 C 0 0 0 0 0 0 10.2571 -1.8782 -0.9088 C 0 0 0 0 0 0 7.7780 -1.7838 -0.5523 C 0 0 0 0 0 0 6.6082 -1.1209 -0.6582 C 0 0 0 0 0 0 6.5863 0.2442 -1.2653 C 0 0 0 0 0 0 5.6339 1.1038 -1.4455 N 0 0 0 0 0 0 4.3269 0.8936 -1.1601 N 0 0 0 0 0 0 3.4069 1.8683 -1.1269 C 0 0 0 0 0 0 3.6914 3.0602 -1.2454 O 0 0 0 0 0 0 2.0091 1.4749 -0.8467 C 0 0 0 0 0 0 0.9780 2.2128 -0.3243 C 0 0 0 0 0 0 -0.2467 1.4858 -0.2331 C 0 0 0 0 0 0 -0.1384 0.2023 -0.7023 C 0 0 0 0 0 0 1.4737 -0.1354 -1.2759 S 0 0 0 0 0 0 7.7839 0.7814 -1.7209 O 0 0 0 0 0 0 5.3571 -1.7103 -0.1853 C 0 0 0 0 0 0 4.2859 -1.7511 -0.7776 O 0 0 0 0 0 0 5.4708 -2.3015 1.0001 N 0 0 0 0 0 0 14.0566 -0.5201 -1.1624 H 0 0 0 0 0 0 14.6388 -2.1447 -1.5053 H 0 0 0 0 0 0 13.7864 -1.2551 -2.7614 H 0 0 0 0 0 0 12.2719 0.5066 -2.3156 H 0 0 0 0 0 0 10.1194 1.6680 -2.4994 H 0 0 0 0 0 0 10.2967 -2.8634 -0.4683 H 0 0 0 0 0 0 7.8222 -2.7802 -0.1366 H 0 0 0 0 0 0 4.0586 -0.0798 -1.0090 H 0 0 0 0 0 0 1.0725 3.2429 -0.0116 H 0 0 0 0 0 0 -1.1501 1.9282 0.1621 H 0 0 0 0 0 0 -0.9015 -0.5609 -0.7586 H 0 0 0 0 0 0 6.3428 -2.2713 1.5027 H 0 0 0 0 0 0 4.6575 -2.7576 1.3835 H 0 0 0 0 0 0 1 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 21 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 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 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 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 22 23 2 0 0 0 22 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03858109 > 11.7948 > 9.37376e-05 > 1 > ZINC03858109-1560 $$$$ ZINC03858168 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.7694 3.0894 -0.7488 C 0 0 0 0 0 0 2.6081 3.6241 -0.0410 N 0 0 0 0 0 0 2.8723 4.8553 0.7005 C 0 0 0 0 0 0 1.3895 3.0239 -0.0646 C 0 0 0 0 0 0 1.0905 2.0186 -1.0140 C 0 0 0 0 0 0 -0.1737 1.3989 -1.0398 C 0 0 0 0 0 0 -1.1742 1.7658 -0.1187 C 0 0 0 0 0 0 -0.8820 2.7656 0.8340 C 0 0 0 0 0 0 0.3820 3.3850 0.8604 C 0 0 0 0 0 0 -2.4924 1.1112 -0.2036 C 0 0 0 0 0 0 -3.7096 1.6797 -0.0222 C 0 0 0 0 0 0 -4.9266 0.8709 -0.1167 C 0 0 0 0 0 0 -5.9533 1.2336 -0.6901 O 0 0 0 0 0 0 -4.8322 -0.3221 0.4893 N 0 0 0 0 0 0 -5.9102 -1.2055 0.4885 N 0 0 0 0 0 0 -3.8410 3.0606 0.1709 N 0 0 0 0 0 0 -4.6130 3.6577 1.0938 C 0 0 0 0 0 0 -5.2037 3.0575 1.9905 O 0 0 0 0 0 0 -4.5958 5.1567 1.0543 C 0 0 0 0 0 0 -4.5526 5.8559 -0.1757 C 0 0 0 0 0 0 -4.5480 7.2651 -0.1912 C 0 0 0 0 0 0 -4.5951 7.9827 1.0197 C 0 0 0 0 0 0 -4.6560 7.2933 2.2448 C 0 0 0 0 0 0 -4.6619 5.8866 2.2613 C 0 0 0 0 0 0 -4.7069 7.9843 3.4071 F 0 0 0 0 0 0 3.6982 3.3041 -1.8158 H 0 0 0 0 0 0 4.7047 3.5143 -0.3822 H 0 0 0 0 0 0 3.8396 2.0086 -0.6183 H 0 0 0 0 0 0 2.9688 4.6453 1.7665 H 0 0 0 0 0 0 3.7896 5.3442 0.3701 H 0 0 0 0 0 0 2.0628 5.5733 0.5624 H 0 0 0 0 0 0 1.8208 1.7136 -1.7474 H 0 0 0 0 0 0 -0.3721 0.6422 -1.7848 H 0 0 0 0 0 0 -1.6143 3.0534 1.5735 H 0 0 0 0 0 0 0.5654 4.1327 1.6167 H 0 0 0 0 0 0 -2.4396 0.0524 -0.4200 H 0 0 0 0 0 0 -3.9991 -0.5690 1.0028 H 0 0 0 0 0 0 -6.4527 -1.0607 1.3387 H 0 0 0 0 0 0 -6.5167 -0.9445 -0.2906 H 0 0 0 0 0 0 -3.2638 3.6541 -0.4011 H 0 0 0 0 0 0 -4.5397 5.3206 -1.1150 H 0 0 0 0 0 0 -4.5167 7.7972 -1.1312 H 0 0 0 0 0 0 -4.5941 9.0627 1.0143 H 0 0 0 0 0 0 -4.7170 5.3674 3.2078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 M END > ZINC03858168 > -2.58609 > 0.000109497 > 1 > ZINC03858168-1561 $$$$ ZINC03858300 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6531 2.7103 -0.8761 C 0 0 0 0 0 0 3.5190 1.5405 0.1119 C 0 0 0 0 0 0 2.3069 0.6595 -0.1421 C 0 0 0 0 0 0 2.3931 -0.6828 -0.1210 C 0 0 0 0 0 0 1.1364 1.3561 -0.3932 N 0 0 0 0 0 0 -0.1004 0.7319 -0.5768 N 0 0 0 0 0 0 -1.2236 1.5290 -0.4029 C 0 0 0 0 0 0 -1.1951 2.8648 -0.4443 N 0 0 0 0 0 0 -2.5230 3.1985 -0.2044 C 0 0 0 0 0 0 -3.2804 2.0871 -0.0414 C 0 0 0 0 0 0 -2.4391 0.9831 -0.1574 N 0 0 0 0 0 0 -2.7874 -0.4265 -0.0208 C 0 0 0 0 0 0 -2.8232 -0.8506 1.4394 C 0 0 0 0 0 0 -1.6477 -0.8335 2.2231 C 0 0 0 0 0 0 -1.6902 -1.2282 3.5742 C 0 0 0 0 0 0 -2.9060 -1.6430 4.1501 C 0 0 0 0 0 0 -4.0805 -1.6612 3.3740 C 0 0 0 0 0 0 -4.0389 -1.2668 2.0228 C 0 0 0 0 0 0 -4.7185 2.1509 0.2150 C 0 0 0 0 0 0 -5.4308 1.1560 0.3246 O 0 0 0 0 0 0 -5.1920 3.4080 0.3000 N 0 0 0 0 0 0 -6.1755 3.5078 0.4846 H 0 0 0 0 0 0 -4.4902 4.5627 0.1571 C 0 0 0 0 0 0 -5.0708 5.6411 0.2649 O 0 0 0 0 0 0 -3.1494 4.4700 -0.1083 N 0 0 0 0 0 0 -2.3482 5.6828 -0.2787 C 0 0 0 0 0 0 2.8386 3.4275 -0.7741 H 0 0 0 0 0 0 4.5840 3.2519 -0.7068 H 0 0 0 0 0 0 3.6612 2.3535 -1.9067 H 0 0 0 0 0 0 3.4732 1.9147 1.1356 H 0 0 0 0 0 0 4.4220 0.9311 0.0513 H 0 0 0 0 0 0 3.3356 -1.1704 0.0822 H 0 0 0 0 0 0 1.5464 -1.3248 -0.3042 H 0 0 0 0 0 0 1.1209 2.3725 -0.3794 H 0 0 0 0 0 0 -0.1614 -0.2623 -0.4217 H 0 0 0 0 0 0 -3.7488 -0.6070 -0.5021 H 0 0 0 0 0 0 -2.0672 -1.0413 -0.5600 H 0 0 0 0 0 0 -0.7065 -0.5102 1.8034 H 0 0 0 0 0 0 -0.7894 -1.2092 4.1708 H 0 0 0 0 0 0 -2.9387 -1.9438 5.1873 H 0 0 0 0 0 0 -5.0155 -1.9748 3.8154 H 0 0 0 0 0 0 -4.9491 -1.2770 1.4393 H 0 0 0 0 0 0 -2.7745 6.3182 -1.0562 H 0 0 0 0 0 0 -2.3247 6.2537 0.6501 H 0 0 0 0 0 0 -1.3183 5.4651 -0.5616 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03858300 > -47.9348 > 0.000100524 > 1 > ZINC03858300-1562 $$$$ ZINC03858300 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 3.2909 2.9223 -1.3109 C 0 0 0 0 0 0 3.3609 1.8346 -0.2277 C 0 0 0 0 0 0 2.0005 1.3048 0.1874 C 0 0 0 0 0 0 1.6300 1.2424 1.4790 C 0 0 0 0 0 0 1.2037 0.8985 -0.8730 N 0 0 0 0 0 0 -0.0804 0.3381 -0.6908 N 0 0 0 0 0 0 -1.1170 1.1493 -0.4602 C 0 0 0 0 0 0 -2.2574 2.9893 -0.0974 C 0 0 0 0 0 0 -3.1103 1.9445 -0.0391 C 0 0 0 0 0 0 -2.3994 0.7883 -0.2478 N 0 0 0 0 0 0 -2.8806 -0.6030 -0.1949 C 0 0 0 0 0 0 -2.9401 -1.0806 1.2448 C 0 0 0 0 0 0 -1.7515 -1.3378 1.9633 C 0 0 0 0 0 0 -1.8117 -1.7647 3.3038 C 0 0 0 0 0 0 -3.0589 -1.9398 3.9325 C 0 0 0 0 0 0 -4.2465 -1.6919 3.2187 C 0 0 0 0 0 0 -4.1876 -1.2652 1.8781 C 0 0 0 0 0 0 -4.5560 2.1893 0.2424 C 0 0 0 0 0 0 -5.3870 1.2891 0.2594 O 0 0 0 0 0 0 -4.8599 3.4830 0.4525 N 0 0 0 0 0 0 -5.8260 3.6872 0.6571 H 0 0 0 0 0 0 -4.0223 4.5476 0.4134 C 0 0 0 0 0 0 -4.4534 5.6725 0.6288 O 0 0 0 0 0 0 -2.7049 4.3178 0.1252 N 0 0 0 0 0 0 -1.7683 5.4451 0.0700 C 0 0 0 0 0 0 2.6845 3.7675 -0.9855 H 0 0 0 0 0 0 4.2893 3.3042 -1.5286 H 0 0 0 0 0 0 2.8819 2.5463 -2.2486 H 0 0 0 0 0 0 3.8762 2.2397 0.6452 H 0 0 0 0 0 0 3.9743 1.0002 -0.5726 H 0 0 0 0 0 0 2.2988 1.5734 2.2621 H 0 0 0 0 0 0 0.6724 0.8572 1.7952 H 0 0 0 0 0 0 1.6430 0.8175 -1.7883 H 0 0 0 0 0 0 -0.1666 -0.6741 -0.7003 H 0 0 0 0 0 0 -3.8631 -0.6564 -0.6668 H 0 0 0 0 0 0 -2.2222 -1.2476 -0.7787 H 0 0 0 0 0 0 -0.7846 -1.2190 1.4987 H 0 0 0 0 0 0 -0.9019 -1.9671 3.8516 H 0 0 0 0 0 0 -3.1057 -2.2742 4.9596 H 0 0 0 0 0 0 -5.2041 -1.8368 3.6991 H 0 0 0 0 0 0 -5.1097 -1.0865 1.3427 H 0 0 0 0 0 0 -2.1051 6.1896 -0.6546 H 0 0 0 0 0 0 -1.7079 5.9387 1.0422 H 0 0 0 0 0 0 -0.7585 5.1501 -0.2128 H 0 0 0 0 0 0 -1.0152 2.4857 -0.3644 N 0 3 0 0 0 0 -0.1303 2.9723 -0.4353 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 10 1 0 0 0 7 45 2 0 0 0 8 24 1 0 0 0 8 9 2 0 0 0 8 45 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 11 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03858300 > -39.5471 > 0.000101419 > 1 > ZINC03858300-1563 $$$$ ZINC03858540 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.1060 13.0861 4.6867 C 0 0 0 0 0 0 -5.0165 12.9207 3.1671 C 0 0 0 0 0 0 -4.7869 11.5568 2.8595 O 0 0 0 0 0 0 -4.6780 11.1793 1.5699 C 0 0 0 0 0 0 -4.7623 11.9656 0.6248 O 0 0 0 0 0 0 -4.4441 9.7148 1.4096 C 0 0 0 0 0 0 -4.2877 9.1779 0.1115 C 0 0 0 0 0 0 -4.0638 7.7999 -0.0747 C 0 0 0 0 0 0 -3.9740 6.9385 1.0362 C 0 0 0 0 0 0 -4.1538 7.4620 2.3343 C 0 0 0 0 0 0 -4.3798 8.8399 2.5211 C 0 0 0 0 0 0 -3.7746 5.5736 0.8440 N 0 0 0 0 0 0 -2.6737 4.9604 1.0700 C 0 0 0 0 0 0 -1.2899 5.4901 1.4278 C 0 0 0 0 0 0 -0.3080 4.6464 1.8114 C 0 0 0 0 0 0 -0.5114 3.2123 1.8859 C 0 0 0 0 0 0 0.4659 2.3293 2.3852 C 0 0 0 0 0 0 0.2089 0.9455 2.4581 C 0 0 0 0 0 0 -1.0501 0.4604 2.0228 C 0 0 0 0 0 0 -2.0233 1.3503 1.5261 C 0 0 0 0 0 0 -1.7570 2.7309 1.4574 C 0 0 0 0 0 0 -2.7184 3.5787 0.9551 O 0 0 0 0 0 0 1.2165 0.1508 2.9584 O 0 0 0 0 0 0 0.9952 -1.2506 3.0227 C 0 0 0 0 0 0 -0.9369 6.9080 1.4125 C 0 0 0 0 0 0 -0.9318 7.6403 0.4311 O 0 0 0 0 0 0 -0.5220 7.3749 2.5900 N 0 0 0 0 0 0 -5.9226 12.4921 5.0977 H 0 0 0 0 0 0 -4.1819 12.7694 5.1704 H 0 0 0 0 0 0 -5.2833 14.1281 4.9529 H 0 0 0 0 0 0 -4.2054 13.5319 2.7684 H 0 0 0 0 0 0 -5.9422 13.2556 2.6966 H 0 0 0 0 0 0 -4.3360 9.8240 -0.7537 H 0 0 0 0 0 0 -3.9431 7.4072 -1.0738 H 0 0 0 0 0 0 -4.1215 6.8059 3.1914 H 0 0 0 0 0 0 -4.5090 9.2128 3.5263 H 0 0 0 0 0 0 0.6788 5.0145 2.0554 H 0 0 0 0 0 0 1.4219 2.7066 2.7174 H 0 0 0 0 0 0 -1.2952 -0.5899 2.0578 H 0 0 0 0 0 0 -2.9793 0.9736 1.1927 H 0 0 0 0 0 0 0.1589 -1.4924 3.6799 H 0 0 0 0 0 0 0.8117 -1.6713 2.0331 H 0 0 0 0 0 0 1.8828 -1.7367 3.4274 H 0 0 0 0 0 0 -0.5264 6.7893 3.4080 H 0 0 0 0 0 0 -0.2667 8.3487 2.6320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 22 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 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03858540 > 28.9077 > 0.000111562 > 1 > ZINC03858540-1564 $$$$ ZINC03858957 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6879 4.3114 -0.2222 C 0 0 0 0 0 0 1.1751 4.3841 -0.2368 C 0 0 0 0 0 0 0.5193 5.5941 0.0636 C 0 0 0 0 0 0 -0.8873 5.6578 0.0532 C 0 0 0 0 0 0 -1.6567 4.5133 -0.2474 C 0 0 0 0 0 0 -0.9920 3.3023 -0.5578 C 0 0 0 0 0 0 0.4147 3.2395 -0.5475 C 0 0 0 0 0 0 -3.0706 4.6636 -0.2561 N 0 0 0 0 0 0 -4.0287 3.7239 -0.1864 C 0 0 0 0 0 0 -3.8166 2.5171 -0.0697 O 0 0 0 0 0 0 -5.4668 4.2491 -0.2329 C 0 0 0 0 0 0 -6.4228 3.1504 -0.3863 N 0 0 0 0 0 0 -6.8906 2.7332 -1.5730 C 0 0 0 0 0 0 -6.5548 3.1885 -2.6653 O 0 0 0 0 0 0 -7.8785 1.7276 -1.2297 C 0 0 0 0 0 0 -8.6335 0.9512 -2.0380 C 0 0 0 0 0 0 -8.6944 0.7751 -3.4582 C 0 0 0 0 0 0 -9.6359 0.1886 -4.2601 C 0 0 0 0 0 0 -9.1742 0.3218 -5.5991 C 0 0 0 0 0 0 -7.9840 0.9853 -5.5188 C 0 0 0 0 0 0 -7.6831 1.2664 -4.2237 O 0 0 0 0 0 0 -7.9408 1.7174 0.1450 N 0 0 0 0 0 0 -7.0710 2.5880 0.6446 C 0 0 0 0 0 0 -6.9291 2.8427 1.8369 O 0 0 0 0 0 0 3.0402 4.0159 0.7663 H 0 0 0 0 0 0 3.0490 3.5821 -0.9479 H 0 0 0 0 0 0 3.1281 5.2777 -0.4700 H 0 0 0 0 0 0 1.0918 6.4782 0.3040 H 0 0 0 0 0 0 -1.3677 6.5964 0.2869 H 0 0 0 0 0 0 -1.5393 2.4079 -0.8148 H 0 0 0 0 0 0 0.9041 2.3053 -0.7819 H 0 0 0 0 0 0 -3.4026 5.6133 -0.2817 H 0 0 0 0 0 0 -5.6669 4.8071 0.6832 H 0 0 0 0 0 0 -5.5679 4.9585 -1.0558 H 0 0 0 0 0 0 -9.3099 0.2849 -1.5250 H 0 0 0 0 0 0 -10.5497 -0.2796 -3.9247 H 0 0 0 0 0 0 -9.6516 -0.0202 -6.5058 H 0 0 0 0 0 0 -7.2566 1.3245 -6.2425 H 0 0 0 0 0 0 -8.5604 1.1373 0.6853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 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 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 M END > ZINC03858957 > -33.1497 > 0.000113246 > 1 > ZINC03858957-1565 $$$$ ZINC03859117 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.8718 12.3239 1.5983 C 0 0 0 0 0 0 7.0816 11.2155 0.9009 C 0 0 0 0 0 0 7.9944 10.4082 0.1719 O 0 0 0 0 0 0 7.4916 9.3389 -0.5416 C 0 0 0 0 0 0 6.1221 8.9802 -0.6025 C 0 0 0 0 0 0 5.6959 7.8656 -1.3581 C 0 0 0 0 0 0 6.6570 7.1046 -2.0602 C 0 0 0 0 0 0 8.0192 7.4527 -2.0079 C 0 0 0 0 0 0 8.4274 8.5631 -1.2503 C 0 0 0 0 0 0 9.7407 8.9122 -1.1884 O 0 0 0 0 0 0 4.2611 7.5300 -1.3624 C 0 0 0 0 0 0 3.6889 6.3060 -1.3909 C 0 0 0 0 0 0 2.2330 6.1145 -1.4377 C 0 0 0 0 0 0 1.4316 7.0472 -1.4840 O 0 0 0 0 0 0 1.8292 4.7885 -1.4270 N 0 0 0 0 0 0 2.8585 4.0295 -1.3675 C 0 0 0 0 0 0 4.4814 4.7354 -1.3125 S 0 0 0 0 0 0 2.8562 2.6456 -1.3329 N 0 0 0 0 0 0 1.8633 1.7318 -1.2934 C 0 0 0 0 0 0 0.6167 1.9328 -1.9263 C 0 0 0 0 0 0 -0.3561 0.9217 -1.8471 C 0 0 0 0 0 0 -0.0516 -0.2525 -1.1399 C 0 0 0 0 0 0 1.1339 -0.4605 -0.5366 N 0 0 0 0 0 0 2.0600 0.5126 -0.6127 C 0 0 0 0 0 0 7.2104 12.9722 2.1732 H 0 0 0 0 0 0 8.6097 11.9060 2.2834 H 0 0 0 0 0 0 8.3999 12.9430 0.8727 H 0 0 0 0 0 0 6.3434 11.6578 0.2300 H 0 0 0 0 0 0 6.5539 10.6172 1.6455 H 0 0 0 0 0 0 5.3765 9.5471 -0.0672 H 0 0 0 0 0 0 6.3601 6.2608 -2.6637 H 0 0 0 0 0 0 8.7506 6.8723 -2.5507 H 0 0 0 0 0 0 9.8154 9.6799 -0.6375 H 0 0 0 0 0 0 3.6053 8.3892 -1.3998 H 0 0 0 0 0 0 3.7537 2.2152 -1.1622 H 0 0 0 0 0 0 0.4022 2.8389 -2.4736 H 0 0 0 0 0 0 -1.3191 1.0459 -2.3190 H 0 0 0 0 0 0 -0.7775 -1.0483 -1.0604 H 0 0 0 0 0 0 2.9969 0.3077 -0.1153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 M END > ZINC03859117 > -33.7291 > 5.15963e-05 > 1 > ZINC03859117-1566 $$$$ ZINC03859205 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 5.3156 -2.6900 0.7239 C 0 0 0 0 0 0 4.0907 -2.0888 0.0621 C 0 0 0 0 0 0 3.0434 -2.7411 -0.4907 C 0 0 0 0 0 0 2.9404 -4.2803 -0.5621 C 0 0 2 0 0 0 3.9455 -4.6529 -0.7574 H 0 0 0 0 0 0 2.1099 -4.8838 -1.7125 C 0 0 0 0 0 0 2.4875 -4.7532 -2.8756 O 0 0 0 0 0 0 0.9399 -5.4694 -1.4534 N 0 0 0 0 0 0 0.4442 -5.7329 -0.2366 C 0 0 0 0 0 0 -0.6899 -6.2012 -0.1564 O 0 0 0 0 0 0 1.2363 -5.5060 0.8482 N 0 0 0 0 0 0 2.4761 -4.9534 0.7538 C 0 0 0 0 0 0 3.2644 -4.9617 1.7048 O 0 0 0 0 0 0 0.7597 -5.8968 2.1360 C 0 0 0 0 0 0 0.7010 -7.2614 2.4971 C 0 0 0 0 0 0 0.2295 -7.6404 3.7688 C 0 0 0 0 0 0 -0.1898 -6.6592 4.7013 C 0 0 0 0 0 0 -0.1264 -5.3008 4.3336 C 0 0 0 0 0 0 0.3432 -4.9167 3.0636 C 0 0 0 0 0 0 -0.6635 -6.9404 5.9638 O 0 0 0 0 0 0 -0.7386 -8.3009 6.3633 C 0 0 0 0 0 0 2.0045 -2.0252 -1.0897 N 0 0 0 0 0 0 1.3163 -0.9629 -0.6208 C 0 0 0 0 0 0 1.4064 -0.5082 0.7145 C 0 0 0 0 0 0 0.6071 0.5655 1.1523 C 0 0 0 0 0 0 -0.2948 1.1817 0.2638 C 0 0 0 0 0 0 -0.3968 0.7275 -1.0650 C 0 0 0 0 0 0 0.4097 -0.3387 -1.5092 C 0 0 0 0 0 0 0.3261 -0.7597 -2.7840 N 0 0 0 0 0 0 5.3453 -2.3989 1.7740 H 0 0 0 0 0 0 5.3507 -3.7762 0.6811 H 0 0 0 0 0 0 6.2170 -2.3106 0.2427 H 0 0 0 0 0 0 4.0941 -1.0076 0.0465 H 0 0 0 0 0 0 0.3722 -5.7380 -2.2409 H 0 0 0 0 0 0 1.0146 -8.0245 1.8002 H 0 0 0 0 0 0 0.1992 -8.6927 4.0038 H 0 0 0 0 0 0 -0.4420 -4.5453 5.0378 H 0 0 0 0 0 0 0.3840 -3.8679 2.8082 H 0 0 0 0 0 0 -1.4119 -8.8687 5.7198 H 0 0 0 0 0 0 0.2457 -8.7712 6.3630 H 0 0 0 0 0 0 -1.1295 -8.3562 7.3792 H 0 0 0 0 0 0 1.4960 -2.4334 -1.8663 H 0 0 0 0 0 0 2.0679 -0.9867 1.4207 H 0 0 0 0 0 0 0.6787 0.9079 2.1747 H 0 0 0 0 0 0 -0.9126 2.0009 0.6025 H 0 0 0 0 0 0 -1.0952 1.2075 -1.7346 H 0 0 0 0 0 0 -0.2109 -0.1792 -3.4113 H 0 0 0 0 0 0 1.2084 -1.0443 -3.1884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03859205 > 4_R_12_6_3_5 > 6.93728 > 0.000153127 > 1 > 4_R_12_6_3_5 > 4_R_12_6_3_5 > ZINC03859205-1567 $$$$ ZINC03859256 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.2605 -1.0420 0.5659 C 0 0 0 0 0 0 -1.2575 -0.0235 0.0479 C 0 0 0 0 0 0 -1.2706 1.2441 0.4915 C 0 0 0 0 0 0 -2.2437 -0.5189 -0.9976 C 0 0 0 0 0 0 -1.5977 -0.8944 -2.2509 N 0 0 0 0 0 0 -1.2304 -2.1647 -2.6947 C 0 0 0 0 0 0 -1.3802 -3.4754 -2.0591 C 0 0 0 0 0 0 -1.8953 -3.6415 -0.9573 O 0 0 0 0 0 0 -0.8957 -4.4893 -2.8000 N 0 0 0 0 0 0 -0.9761 -5.4116 -2.4070 H 0 0 0 0 0 0 -0.3079 -4.4085 -4.0218 C 0 0 0 0 0 0 0.0848 -5.4336 -4.5750 O 0 0 0 0 0 0 -0.1783 -3.1686 -4.5892 N 0 0 0 0 0 0 -0.6512 -2.0146 -3.9089 C 0 0 0 0 0 0 -0.6244 -0.6781 -4.2839 N 0 0 0 0 0 0 -1.2065 -0.0623 -3.2486 C 0 0 0 0 0 0 -1.4274 1.6819 -3.1934 S 0 0 0 0 0 0 -3.0295 1.8306 -3.8848 C 0 0 0 0 0 0 -3.1968 2.0495 -5.1983 N 0 0 0 0 0 0 -2.4360 2.1196 -5.8537 H 0 0 0 0 0 0 -4.5573 2.1350 -5.4269 C 0 0 0 0 0 0 -5.3500 2.3418 -6.5695 C 0 0 0 0 0 0 -6.7521 2.3712 -6.4280 C 0 0 0 0 0 0 -7.3413 2.1956 -5.1575 C 0 0 0 0 0 0 -6.5349 1.9886 -4.0172 C 0 0 0 0 0 0 -5.1300 1.9549 -4.1332 C 0 0 0 0 0 0 -4.1521 1.7661 -3.1713 N 0 0 0 0 0 0 0.4497 -3.0251 -5.9034 C 0 0 0 0 0 0 -0.7830 -1.9028 0.9849 H 0 0 0 0 0 0 0.3856 -1.3917 -0.2391 H 0 0 0 0 0 0 0.3735 -0.6201 1.3462 H 0 0 0 0 0 0 -0.5683 1.5883 1.2365 H 0 0 0 0 0 0 -1.9852 1.9625 0.1144 H 0 0 0 0 0 0 -2.8104 -1.3584 -0.5983 H 0 0 0 0 0 0 -2.9853 0.2526 -1.2057 H 0 0 0 0 0 0 -4.8980 2.4764 -7.5406 H 0 0 0 0 0 0 -7.3806 2.5295 -7.2947 H 0 0 0 0 0 0 -8.4180 2.2203 -5.0565 H 0 0 0 0 0 0 -6.9826 1.8550 -3.0447 H 0 0 0 0 0 0 1.4663 -3.4200 -5.8848 H 0 0 0 0 0 0 -0.1138 -3.5780 -6.6561 H 0 0 0 0 0 0 0.5060 -1.9864 -6.2289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 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 16 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03859256 > -38.757 > 0.000109726 > 1 > ZINC03859256-1568 $$$$ ZINC03859256 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.3473 1.0522 -1.4365 C 0 0 0 0 0 0 -0.8356 0.4073 -0.7400 C 0 0 0 0 0 0 -0.8426 0.1936 0.5851 C 0 0 0 0 0 0 -2.0105 0.0216 -1.6220 C 0 0 0 0 0 0 -1.6616 -1.0235 -2.5998 N 0 0 0 0 0 0 -1.5456 -2.3741 -2.3668 C 0 0 0 0 0 0 -1.7793 -3.2028 -1.1423 C 0 0 0 0 0 0 -2.2225 -2.7230 -0.1067 O 0 0 0 0 0 0 -1.4786 -4.5043 -1.2971 N 0 0 0 0 0 0 -1.6127 -5.0974 -0.4907 H 0 0 0 0 0 0 -1.0182 -5.1200 -2.4128 C 0 0 0 0 0 0 -0.7912 -6.3208 -2.4001 O 0 0 0 0 0 0 -0.8275 -4.3572 -3.5345 N 0 0 0 0 0 0 -1.0977 -2.9640 -3.4931 C 0 0 0 0 0 0 -1.3181 -0.8028 -3.8917 C 0 0 0 0 0 0 -1.1829 0.7596 -4.7368 S 0 0 0 0 0 0 -2.8334 1.3947 -4.8965 C 0 0 0 0 0 0 -3.4004 2.3368 -4.0914 N 0 0 0 0 0 0 -2.9354 2.7823 -3.3086 H 0 0 0 0 0 0 -4.6768 2.6435 -4.5591 C 0 0 0 0 0 0 -5.6473 3.5202 -4.0830 C 0 0 0 0 0 0 -6.8459 3.5983 -4.8253 C 0 0 0 0 0 0 -7.0422 2.8272 -5.9902 C 0 0 0 0 0 0 -6.0491 1.9424 -6.4651 C 0 0 0 0 0 0 -4.8731 1.8706 -5.7233 C 0 0 0 0 0 0 -0.3235 -4.9957 -4.7561 C 0 0 0 0 0 0 0.8112 0.3656 -2.1437 H 0 0 0 0 0 0 0.0394 1.9509 -1.9709 H 0 0 0 0 0 0 1.1137 1.3463 -0.7170 H 0 0 0 0 0 0 -0.0037 0.4743 1.2078 H 0 0 0 0 0 0 -1.6851 -0.2670 1.0835 H 0 0 0 0 0 0 -2.8413 -0.3413 -1.0132 H 0 0 0 0 0 0 -2.3764 0.9072 -2.1310 H 0 0 0 0 0 0 -5.5188 4.1306 -3.1977 H 0 0 0 0 0 0 -7.6341 4.2696 -4.5007 H 0 0 0 0 0 0 -7.9768 2.9254 -6.5323 H 0 0 0 0 0 0 -6.2243 1.3708 -7.3677 H 0 0 0 0 0 0 0.6704 -5.4154 -4.5849 H 0 0 0 0 0 0 -0.9749 -5.8196 -5.0570 H 0 0 0 0 0 0 -0.2513 -4.3138 -5.6021 H 0 0 0 0 0 0 -0.9511 -1.9820 -4.4383 N 0 3 0 0 0 0 -0.5590 -2.0992 -5.3654 H 0 0 0 0 0 0 -3.7066 1.1277 -5.9093 N 0 3 0 0 0 0 -3.5110 0.5391 -6.7090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 41 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 24 25 1 0 0 0 24 37 1 0 0 0 25 43 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 M CHG 2 41 1 43 1 M END > ZINC03859256 > 57.1398 > 9.9516e-05 > 1 > ZINC03859256-1569 $$$$ ZINC03859256 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.1915 -0.3652 -0.4973 C 0 0 0 0 0 0 -0.1427 0.1982 -0.0478 C 0 0 0 0 0 0 -0.2787 1.4793 0.3299 C 0 0 0 0 0 0 -1.3137 -0.7695 -0.0459 C 0 0 0 0 0 0 -1.6411 -1.2627 -1.3948 N 0 0 0 0 0 0 -1.2652 -2.4368 -2.0035 C 0 0 0 0 0 0 -0.4363 -3.5909 -1.5385 C 0 0 0 0 0 0 0.0604 -3.6414 -0.4199 O 0 0 0 0 0 0 -0.2881 -4.5622 -2.4578 N 0 0 0 0 0 0 0.2660 -5.3578 -2.1804 H 0 0 0 0 0 0 -0.7953 -4.5990 -3.7138 C 0 0 0 0 0 0 -0.5693 -5.5604 -4.4365 O 0 0 0 0 0 0 -1.5535 -3.5398 -4.1307 N 0 0 0 0 0 0 -1.7800 -2.4506 -3.2503 C 0 0 0 0 0 0 -2.3891 -0.5661 -2.2827 C 0 0 0 0 0 0 -3.1325 1.0267 -2.0087 S 0 0 0 0 0 0 -3.9606 1.4414 -3.5144 C 0 0 0 0 0 0 -4.6138 2.6074 -3.6212 N 0 0 0 0 0 0 -4.6778 3.2997 -2.8903 H 0 0 0 0 0 0 -5.1590 2.6631 -4.8906 C 0 0 0 0 0 0 -5.9342 3.6062 -5.5852 C 0 0 0 0 0 0 -6.3239 3.3217 -6.9089 C 0 0 0 0 0 0 -5.9381 2.1089 -7.5184 C 0 0 0 0 0 0 -5.1589 1.1675 -6.8116 C 0 0 0 0 0 0 -4.7577 1.4315 -5.4861 C 0 0 0 0 0 0 -4.0002 0.6672 -4.6053 N 0 0 0 0 0 0 -2.1203 -3.5409 -5.4835 C 0 0 0 0 0 0 1.4651 -1.2243 0.1167 H 0 0 0 0 0 0 1.1529 -0.6808 -1.5390 H 0 0 0 0 0 0 1.9868 0.3755 -0.4027 H 0 0 0 0 0 0 0.5619 2.1590 0.3282 H 0 0 0 0 0 0 -1.2309 1.8762 0.6520 H 0 0 0 0 0 0 -1.0879 -1.6141 0.6055 H 0 0 0 0 0 0 -2.2029 -0.2976 0.3766 H 0 0 0 0 0 0 -6.2323 4.5365 -5.1231 H 0 0 0 0 0 0 -6.9219 4.0352 -7.4626 H 0 0 0 0 0 0 -6.2446 1.9032 -8.5360 H 0 0 0 0 0 0 -4.8729 0.2456 -7.2925 H 0 0 0 0 0 0 -1.3260 -3.5954 -6.2309 H 0 0 0 0 0 0 -2.7659 -4.4098 -5.6278 H 0 0 0 0 0 0 -2.7140 -2.6534 -5.7006 H 0 0 0 0 0 0 -2.4759 -1.2875 -3.4134 N 0 3 0 0 0 0 -2.9938 -0.9495 -4.2266 H 0 0 0 0 0 0 1 2 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 15 1 0 0 0 5 6 1 0 0 0 6 14 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 42 2 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 27 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03859256 > -39.6016 > 9.10458e-05 > 1 > ZINC03859256-1570 $$$$ ZINC03859303 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.6535 1.3435 0.1368 C 0 0 0 0 0 0 3.4519 0.8971 0.9785 C 0 0 0 0 0 0 2.2395 0.8112 0.1799 N 0 0 0 0 0 0 1.3301 1.8362 -0.0582 C 0 0 0 0 0 0 1.2603 3.1845 0.3407 C 0 0 0 0 0 0 0.1730 3.9728 -0.0877 C 0 0 0 0 0 0 -0.8292 3.4105 -0.9064 C 0 0 0 0 0 0 -0.7511 2.0581 -1.3034 C 0 0 0 0 0 0 0.3284 1.2515 -0.8866 C 0 0 0 0 0 0 0.6051 -0.0742 -1.1516 N 0 0 0 0 0 0 1.7512 -0.2609 -0.4876 C 0 0 0 0 0 0 2.4567 -1.5841 -0.4921 C 0 0 0 0 0 0 1.7633 -2.5369 -1.3384 N 0 0 0 0 0 0 2.0627 -3.8174 -1.6031 C 0 0 0 0 0 0 3.2156 -4.4318 -1.0634 C 0 0 0 0 0 0 3.5037 -5.7787 -1.3616 C 0 0 0 0 0 0 2.6370 -6.5095 -2.1950 C 0 0 0 0 0 0 1.4879 -5.9056 -2.7394 C 0 0 0 0 0 0 1.2023 -4.5583 -2.4406 C 0 0 0 0 0 0 3.0290 -8.2139 -2.5799 S 0 0 0 0 0 0 3.2022 -8.9703 -1.3338 O 0 0 0 0 0 0 2.1264 -8.6795 -3.6406 O 0 0 0 0 0 0 4.5663 -8.0919 -3.2927 N 0 0 0 0 0 0 4.4797 2.3237 -0.3088 H 0 0 0 0 0 0 5.5527 1.4139 0.7495 H 0 0 0 0 0 0 4.8578 0.6419 -0.6723 H 0 0 0 0 0 0 3.2820 1.6028 1.7927 H 0 0 0 0 0 0 3.6487 -0.0670 1.4480 H 0 0 0 0 0 0 2.0321 3.6069 0.9650 H 0 0 0 0 0 0 0.1051 5.0108 0.2105 H 0 0 0 0 0 0 -1.6617 4.0190 -1.2326 H 0 0 0 0 0 0 -1.5144 1.6240 -1.9299 H 0 0 0 0 0 0 3.4769 -1.4447 -0.8510 H 0 0 0 0 0 0 2.5041 -1.9666 0.5280 H 0 0 0 0 0 0 0.9258 -2.1041 -1.7240 H 0 0 0 0 0 0 3.8882 -3.8847 -0.4204 H 0 0 0 0 0 0 4.3813 -6.2612 -0.9567 H 0 0 0 0 0 0 0.8315 -6.4764 -3.3798 H 0 0 0 0 0 0 0.3176 -4.1005 -2.8594 H 0 0 0 0 0 0 4.9739 -9.0238 -3.3197 H 0 0 0 0 0 0 4.4571 -7.7230 -4.2346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03859303 > -26.0192 > 6.9648e-05 > 1 > ZINC03859303-1571 $$$$ ZINC03859303 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2527 2.6638 -0.3755 C 0 0 0 0 0 0 3.9393 1.3124 0.2772 C 0 0 0 0 0 0 2.7981 0.6444 -0.3657 N 0 0 0 0 0 0 1.4966 0.9793 0.0211 C 0 0 0 0 0 0 0.9996 1.8859 0.9540 C 0 0 0 0 0 0 -0.4041 1.9592 1.0896 C 0 0 0 0 0 0 -1.2599 1.1487 0.3119 C 0 0 0 0 0 0 -0.7469 0.2334 -0.6356 C 0 0 0 0 0 0 0.6399 0.1725 -0.7600 C 0 0 0 0 0 0 2.7691 -0.3107 -1.3346 C 0 0 0 0 0 0 3.9246 -0.9608 -2.0275 C 0 0 0 0 0 0 3.5240 -2.0604 -2.9027 N 0 0 0 0 0 0 3.0413 -3.2682 -2.5521 C 0 0 0 0 0 0 2.8961 -3.6509 -1.1974 C 0 0 0 0 0 0 2.3505 -4.9081 -0.8717 C 0 0 0 0 0 0 1.9497 -5.7829 -1.8976 C 0 0 0 0 0 0 2.1091 -5.4213 -3.2484 C 0 0 0 0 0 0 2.6566 -4.1638 -3.5732 C 0 0 0 0 0 0 1.2201 -7.3570 -1.4594 S 0 0 0 0 0 0 0.0924 -7.1175 -0.5506 O 0 0 0 0 0 0 1.0689 -8.1556 -2.6815 O 0 0 0 0 0 0 2.4443 -8.0999 -0.5467 N 0 0 0 0 0 0 3.4132 3.3550 -0.2980 H 0 0 0 0 0 0 5.1100 3.1358 0.1066 H 0 0 0 0 0 0 4.4952 2.5497 -1.4325 H 0 0 0 0 0 0 3.7339 1.4274 1.3426 H 0 0 0 0 0 0 4.8058 0.6534 0.2045 H 0 0 0 0 0 0 1.6532 2.5091 1.5486 H 0 0 0 0 0 0 -0.8314 2.6523 1.8061 H 0 0 0 0 0 0 -2.3326 1.2337 0.4473 H 0 0 0 0 0 0 -1.4107 -0.3830 -1.2264 H 0 0 0 0 0 0 4.4489 -0.2063 -2.6160 H 0 0 0 0 0 0 4.6358 -1.3227 -1.2830 H 0 0 0 0 0 0 3.8295 -1.9650 -3.8646 H 0 0 0 0 0 0 3.1981 -3.0009 -0.3895 H 0 0 0 0 0 0 2.2277 -5.2131 0.1581 H 0 0 0 0 0 0 1.8025 -6.1060 -4.0267 H 0 0 0 0 0 0 2.7658 -3.8995 -4.6158 H 0 0 0 0 0 0 2.0269 -8.8694 -0.0261 H 0 0 0 0 0 0 3.1549 -8.4569 -1.1821 H 0 0 0 0 0 0 1.4642 -0.5985 -1.5782 N 0 3 0 0 0 0 1.2208 -1.3025 -2.2635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 41 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03859303 > -0.720523 > 9.32177e-05 > 1 > ZINC03859303-1572 $$$$ ZINC03859309 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -6.4401 5.3537 -0.3910 C 0 0 0 0 0 0 -4.9354 5.1541 -0.5105 C 0 0 0 0 0 0 -4.2332 6.0949 -0.8689 O 0 0 0 0 0 0 -4.4842 3.9217 -0.2194 N 0 0 0 0 0 0 -3.1524 3.4229 -0.2305 C 0 0 0 0 0 0 -2.9865 2.0227 -0.2382 C 0 0 0 0 0 0 -1.6987 1.4542 -0.2330 C 0 0 0 0 0 0 -0.5508 2.2714 -0.2116 C 0 0 0 0 0 0 -0.7142 3.6755 -0.1922 C 0 0 0 0 0 0 -2.0018 4.2458 -0.1979 C 0 0 0 0 0 0 0.6533 1.6621 -0.2079 N 0 0 0 0 0 0 1.9283 2.2301 -0.1858 C 0 0 0 0 0 0 3.1254 1.5877 -0.2000 C 0 0 0 0 0 0 4.3671 2.3720 -0.1720 C 0 0 0 0 0 0 4.4169 3.6011 -0.1318 O 0 0 0 0 0 0 5.5122 1.6852 -0.1931 N 0 0 0 0 0 0 5.6569 0.3570 -0.2313 C 0 0 0 0 0 0 6.7939 -0.1106 -0.2480 O 0 0 0 0 0 0 4.5265 -0.4026 -0.2468 N 0 0 0 0 0 0 3.2626 0.1160 -0.2450 C 0 0 0 0 0 0 2.2758 -0.6333 -0.2833 O 0 0 0 0 0 0 4.6872 -1.8748 -0.2899 C 0 0 0 0 0 0 4.6369 -2.4043 -1.7125 C 0 0 0 0 0 0 5.6591 -3.0204 -2.3240 C 0 0 0 0 0 0 -6.7779 5.1339 0.6217 H 0 0 0 0 0 0 -6.7039 6.3871 -0.6188 H 0 0 0 0 0 0 -6.9695 4.7072 -1.0905 H 0 0 0 0 0 0 -5.1985 3.2460 -0.0031 H 0 0 0 0 0 0 -3.8448 1.3676 -0.2553 H 0 0 0 0 0 0 -1.6011 0.3785 -0.2455 H 0 0 0 0 0 0 0.1291 4.3466 -0.1711 H 0 0 0 0 0 0 -2.0779 5.3223 -0.1700 H 0 0 0 0 0 0 0.6317 0.6451 -0.2373 H 0 0 0 0 0 0 1.9230 3.3089 -0.1521 H 0 0 0 0 0 0 6.3617 2.2260 -0.1793 H 0 0 0 0 0 0 5.6152 -2.1978 0.1865 H 0 0 0 0 0 0 3.9097 -2.3755 0.2902 H 0 0 0 0 0 0 3.7048 -2.2694 -2.2447 H 0 0 0 0 0 0 5.5665 -3.3821 -3.3377 H 0 0 0 0 0 0 6.6045 -3.1712 -1.8222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03859309 > -3.08666 > 0.000119703 > 1 > ZINC03859309-1573 $$$$ ZINC03859350 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.2691 -4.0467 -0.5315 C 0 0 0 0 0 0 -0.6026 -2.9101 -0.2316 N 0 0 0 0 0 0 -0.0528 -1.5978 -0.1958 C 0 0 0 0 0 0 -0.8998 -0.5832 0.0850 C 0 0 0 0 0 0 -2.3130 -0.7477 0.3502 C 0 0 0 0 0 0 -3.0537 0.1968 0.6065 O 0 0 0 0 0 0 -2.7108 -2.0322 0.2875 N 0 0 0 0 0 0 -3.6845 -2.2150 0.4624 H 0 0 0 0 0 0 -1.9376 -3.1182 0.0132 C 0 0 0 0 0 0 -2.4488 -4.2375 -0.0055 O 0 0 0 0 0 0 -0.1227 0.5555 0.0582 N 0 0 0 0 0 0 -0.0817 1.8976 0.2064 C 0 0 0 0 0 0 1.2048 2.3480 -0.0027 C 0 0 0 0 0 0 1.9705 1.1943 -0.2918 N 0 0 0 0 0 0 1.1390 0.1240 -0.2435 C 0 0 0 0 0 0 1.2645 -1.1730 -0.4041 N 0 0 0 0 0 0 3.3853 0.9754 -0.5620 C 0 0 0 0 0 0 3.6702 0.7399 -2.0561 C 0 0 0 0 0 0 5.1652 0.5598 -2.3442 C 0 0 0 0 0 0 5.3533 0.4161 -3.7357 O 0 0 0 0 0 0 1.7591 3.6937 0.0758 C 0 0 0 0 0 0 2.6007 4.2053 -0.9354 C 0 0 0 0 0 0 3.1214 5.5109 -0.8434 C 0 0 0 0 0 0 2.7997 6.3206 0.2621 C 0 0 0 0 0 0 1.9538 5.8234 1.2713 C 0 0 0 0 0 0 1.4348 4.5172 1.1747 C 0 0 0 0 0 0 0.2943 -4.7374 0.3121 H 0 0 0 0 0 0 -0.0988 -4.5894 -1.4031 H 0 0 0 0 0 0 1.2947 -3.7439 -0.7423 H 0 0 0 0 0 0 -0.9675 2.4645 0.4521 H 0 0 0 0 0 0 3.9453 1.8364 -0.1973 H 0 0 0 0 0 0 3.7241 0.1194 0.0244 H 0 0 0 0 0 0 3.1321 -0.1457 -2.3980 H 0 0 0 0 0 0 3.2863 1.5721 -2.6456 H 0 0 0 0 0 0 5.7336 1.4217 -1.9914 H 0 0 0 0 0 0 5.5502 -0.3223 -1.8300 H 0 0 0 0 0 0 6.2672 0.2435 -3.9101 H 0 0 0 0 0 0 2.8427 3.6010 -1.7957 H 0 0 0 0 0 0 3.7636 5.8922 -1.6243 H 0 0 0 0 0 0 3.1973 7.3230 0.3334 H 0 0 0 0 0 0 1.7020 6.4436 2.1194 H 0 0 0 0 0 0 0.7877 4.1428 1.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 16 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 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 21 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 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 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03859350 > -14.4153 > 0.000141068 > 1 > ZINC03859350-1574 $$$$ ZINC03859350 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.0950 -4.1469 -0.5598 C 0 0 0 0 0 0 -0.6948 -2.9523 -0.2450 N 0 0 0 0 0 0 -0.0848 -1.6725 -0.2028 C 0 0 0 0 0 0 -0.8786 -0.5502 0.0984 C 0 0 0 0 0 0 -2.3306 -0.7017 0.3705 C 0 0 0 0 0 0 -3.0417 0.2611 0.6379 O 0 0 0 0 0 0 -2.7600 -1.9746 0.2939 N 0 0 0 0 0 0 -3.7407 -2.1257 0.4708 H 0 0 0 0 0 0 -2.0372 -3.0882 0.0067 C 0 0 0 0 0 0 -2.5928 -4.1799 -0.0208 O 0 0 0 0 0 0 -0.0502 0.5027 0.0620 N 0 0 0 0 0 0 -0.0886 1.8392 0.2347 C 0 0 0 0 0 0 1.2743 2.2556 0.0017 C 0 0 0 0 0 0 2.0247 1.1348 -0.2827 N 0 0 0 0 0 0 1.2010 0.0641 -0.2460 C 0 0 0 0 0 0 3.4731 1.0743 -0.5332 C 0 0 0 0 0 0 3.7902 0.7320 -1.9968 C 0 0 0 0 0 0 5.2931 0.7206 -2.3008 C 0 0 0 0 0 0 5.4493 0.2626 -3.6235 O 0 0 0 0 0 0 1.7842 3.6333 0.0658 C 0 0 0 0 0 0 2.4502 4.2185 -1.0342 C 0 0 0 0 0 0 2.9288 5.5412 -0.9640 C 0 0 0 0 0 0 2.7408 6.2958 0.2086 C 0 0 0 0 0 0 2.0707 5.7270 1.3073 C 0 0 0 0 0 0 1.5929 4.4040 1.2330 C 0 0 0 0 0 0 0.0464 -4.8642 0.2620 H 0 0 0 0 0 0 -0.2991 -4.6409 -1.4503 H 0 0 0 0 0 0 1.1461 -3.9308 -0.7441 H 0 0 0 0 0 0 -0.9565 2.4489 0.4788 H 0 0 0 0 0 0 3.9260 2.0250 -0.2504 H 0 0 0 0 0 0 3.8946 0.3225 0.1354 H 0 0 0 0 0 0 3.3723 -0.2444 -2.2445 H 0 0 0 0 0 0 3.3020 1.4476 -2.6605 H 0 0 0 0 0 0 5.7214 1.7195 -2.1996 H 0 0 0 0 0 0 5.8320 0.0570 -1.6224 H 0 0 0 0 0 0 6.3616 0.3245 -3.8767 H 0 0 0 0 0 0 2.5921 3.6586 -1.9470 H 0 0 0 0 0 0 3.4357 5.9821 -1.8113 H 0 0 0 0 0 0 3.1055 7.3124 0.2634 H 0 0 0 0 0 0 1.9225 6.3089 2.2065 H 0 0 0 0 0 0 1.0808 3.9820 2.0859 H 0 0 0 0 0 0 1.2196 -1.2882 -0.4158 N 0 3 0 0 0 0 1.9722 -1.9187 -0.6624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 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 20 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 2 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 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 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 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03859350 > 57.6306 > 8.52665e-05 > 1 > ZINC03859350-1575 $$$$ ZINC03859546 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 8.7693 -6.4054 1.0397 C 0 0 0 0 0 0 8.7246 -5.2012 0.2884 O 0 0 0 0 0 0 7.5572 -4.4661 0.3156 C 0 0 0 0 0 0 6.3854 -4.8412 1.0171 C 0 0 0 0 0 0 5.2405 -4.0201 0.9797 C 0 0 0 0 0 0 5.2482 -2.8092 0.2578 C 0 0 0 0 0 0 6.4108 -2.4425 -0.4536 C 0 0 0 0 0 0 7.5511 -3.2651 -0.4188 C 0 0 0 0 0 0 8.6749 -2.9169 -1.1034 O 0 0 0 0 0 0 4.0268 -1.9889 0.2134 C 0 0 0 0 0 0 3.8525 -0.6778 0.5250 C 0 0 0 0 0 0 4.8939 0.1741 1.1234 C 0 0 0 0 0 0 6.0112 -0.1977 1.4727 O 0 0 0 0 0 0 4.5805 1.4594 1.3090 N 0 0 0 0 0 0 3.4102 2.0524 1.0550 C 0 0 0 0 0 0 3.2915 3.2552 1.2796 O 0 0 0 0 0 0 2.4077 1.2775 0.5629 N 0 0 0 0 0 0 2.5373 -0.0530 0.2897 C 0 0 0 0 0 0 1.5799 -0.7006 -0.1509 O 0 0 0 0 0 0 1.1438 1.8984 0.3281 C 0 0 0 0 0 0 0.8376 2.4182 -0.9600 C 0 0 0 0 0 0 -0.4089 3.0356 -1.2101 C 0 0 0 0 0 0 -1.3250 3.1156 -0.1499 C 0 0 0 0 0 0 -1.0332 2.6126 1.1009 C 0 0 0 0 0 0 0.1958 1.9943 1.3796 C 0 0 0 0 0 0 -2.0860 2.8206 1.9319 O 0 0 0 0 0 0 -3.0594 3.4771 1.1606 C 0 0 0 0 0 0 -2.5698 3.6552 -0.1438 O 0 0 0 0 0 0 8.6086 -6.2188 2.1024 H 0 0 0 0 0 0 8.0313 -7.1252 0.6830 H 0 0 0 0 0 0 9.7531 -6.8617 0.9308 H 0 0 0 0 0 0 6.3375 -5.7547 1.5889 H 0 0 0 0 0 0 4.3533 -4.3235 1.5168 H 0 0 0 0 0 0 6.4384 -1.5281 -1.0271 H 0 0 0 0 0 0 9.3357 -3.5765 -0.9410 H 0 0 0 0 0 0 3.1852 -2.5213 -0.2082 H 0 0 0 0 0 0 5.3033 2.0445 1.6966 H 0 0 0 0 0 0 1.5576 2.3444 -1.7618 H 0 0 0 0 0 0 -0.6529 3.4336 -2.1836 H 0 0 0 0 0 0 0.4004 1.6088 2.3669 H 0 0 0 0 0 0 -3.9692 2.8763 1.1309 H 0 0 0 0 0 0 -3.2828 4.4486 1.6032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 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 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03859546 > 5.61413 > 0.000122935 > 1 > ZINC03859546-1576 $$$$ ZINC03859547 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 4.3632 5.6090 1.9999 C 0 0 0 0 0 0 3.1252 5.2164 2.5742 O 0 0 0 0 0 0 3.1266 4.1353 3.4315 C 0 0 0 0 0 0 4.2829 3.4157 3.8188 C 0 0 0 0 0 0 4.1777 2.3229 4.7019 C 0 0 0 0 0 0 2.9204 1.9191 5.2027 C 0 0 0 0 0 0 1.7724 2.6468 4.8291 C 0 0 0 0 0 0 1.8792 3.7397 3.9500 C 0 0 0 0 0 0 0.7718 4.4399 3.5819 O 0 0 0 0 0 0 2.7745 0.7931 6.1417 C 0 0 0 0 0 0 3.2286 -0.4861 6.0653 C 0 0 0 0 0 0 3.0084 -1.3736 7.2143 C 0 0 0 0 0 0 2.4266 -1.0461 8.2481 O 0 0 0 0 0 0 3.4924 -2.6143 7.1225 N 0 0 0 0 0 0 4.1511 -3.1480 6.0900 C 0 0 0 0 0 0 4.5472 -4.3086 6.1753 O 0 0 0 0 0 0 4.3415 -2.3662 4.9945 N 0 0 0 0 0 0 3.9027 -1.0770 4.8877 C 0 0 0 0 0 0 4.0676 -0.4600 3.8314 O 0 0 0 0 0 0 5.0385 -2.9406 3.8880 C 0 0 0 0 0 0 4.3101 -3.5473 2.8274 C 0 0 0 0 0 0 4.9844 -4.1191 1.7249 C 0 0 0 0 0 0 6.3869 -4.0665 1.7154 C 0 0 0 0 0 0 7.0980 -3.4787 2.7408 C 0 0 0 0 0 0 6.4564 -2.9026 3.8484 C 0 0 0 0 0 0 8.4273 -3.5647 2.4804 O 0 0 0 0 0 0 8.5343 -4.2327 1.2493 C 0 0 0 0 0 0 7.2469 -4.5403 0.7792 O 0 0 0 0 0 0 4.8018 4.8040 1.4084 H 0 0 0 0 0 0 5.0746 5.9252 2.7641 H 0 0 0 0 0 0 4.1990 6.4554 1.3330 H 0 0 0 0 0 0 5.2625 3.6794 3.4523 H 0 0 0 0 0 0 5.0726 1.7880 4.9839 H 0 0 0 0 0 0 0.8007 2.3679 5.2097 H 0 0 0 0 0 0 1.0411 5.1243 2.9839 H 0 0 0 0 0 0 2.2809 1.0889 7.0576 H 0 0 0 0 0 0 3.3507 -3.2144 7.9193 H 0 0 0 0 0 0 3.2305 -3.5730 2.8541 H 0 0 0 0 0 0 4.4422 -4.5811 0.9136 H 0 0 0 0 0 0 7.0356 -2.4495 4.6387 H 0 0 0 0 0 0 9.1049 -5.1529 1.3806 H 0 0 0 0 0 0 9.0435 -3.5921 0.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 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 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03859547 > 5.42181 > 8.19958e-05 > 1 > ZINC03859547-1577 $$$$ ZINC03859924 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -7.4783 -2.8191 -0.7195 C 0 0 0 0 0 0 -6.2264 -2.1501 -0.7200 O 0 0 0 0 0 0 -6.2009 -0.8065 -0.4100 C 0 0 0 0 0 0 -7.3587 -0.0414 -0.1200 C 0 0 0 0 0 0 -7.2526 1.3286 0.1851 C 0 0 0 0 0 0 -5.9914 1.9505 0.2048 C 0 0 0 0 0 0 -4.8314 1.1997 -0.0814 C 0 0 0 0 0 0 -4.9362 -0.1770 -0.3887 C 0 0 0 0 0 0 -3.8227 -0.9345 -0.6767 O 0 0 0 0 0 0 -2.5799 -0.3558 -0.6174 C 0 0 0 0 0 0 -2.3470 0.9417 -0.3299 C 0 0 0 0 0 0 -3.4927 1.8339 -0.0617 C 0 0 0 0 0 0 -3.3390 3.0380 0.1562 O 0 0 0 0 0 0 -1.0038 1.5088 -0.2815 C 0 0 0 0 0 0 0.0249 1.2160 0.5644 C 0 0 0 0 0 0 1.3042 1.8897 0.3382 C 0 0 0 0 0 0 1.5838 2.7702 -0.5702 N 0 0 0 0 0 0 2.2877 1.4897 1.2261 N 0 0 0 0 0 0 3.5594 2.0282 1.1333 N 0 0 0 0 0 0 3.7036 2.7151 0.4025 H 0 0 0 0 0 0 4.4995 1.5607 2.0206 C 0 0 0 0 0 0 5.7835 1.9386 2.0998 C 0 0 0 0 0 0 3.7393 0.3568 3.0672 S 0 0 0 0 0 0 2.1375 0.5505 2.2247 C 0 0 0 0 0 0 1.0191 -0.0559 2.4711 N 0 0 0 0 0 0 -0.1136 0.2510 1.7015 C 0 0 0 0 0 0 -1.1837 -0.2739 2.0019 O 0 0 0 0 0 0 -7.9519 -2.7790 0.2623 H 0 0 0 0 0 0 -8.1544 -2.4005 -1.4662 H 0 0 0 0 0 0 -7.3240 -3.8692 -0.9675 H 0 0 0 0 0 0 -8.3431 -0.4826 -0.1256 H 0 0 0 0 0 0 -8.1407 1.9035 0.4053 H 0 0 0 0 0 0 -5.9143 3.0030 0.4416 H 0 0 0 0 0 0 -1.8006 -1.0741 -0.8244 H 0 0 0 0 0 0 -0.8392 2.2334 -1.0631 H 0 0 0 0 0 0 0.7730 2.9754 -1.1358 H 0 0 0 0 0 0 6.4441 1.5073 2.8385 H 0 0 0 0 0 0 6.1980 2.6813 1.4337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC03859924 > 34.858 > 0.000103536 > 1 > ZINC03859924-1578 $$$$ ZINC03859952 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.4091 -2.4603 0.0121 C 0 0 0 0 0 0 -8.3794 -1.0561 0.2153 O 0 0 0 0 0 0 -7.1915 -0.3855 0.0084 C 0 0 0 0 0 0 -5.9957 -1.0200 -0.4080 C 0 0 0 0 0 0 -4.8190 -0.2740 -0.5997 C 0 0 0 0 0 0 -4.8079 1.1185 -0.3778 C 0 0 0 0 0 0 -6.0016 1.7510 0.0302 C 0 0 0 0 0 0 -7.1943 1.0109 0.2288 C 0 0 0 0 0 0 -8.3862 1.5774 0.6329 O 0 0 0 0 0 0 -8.4237 2.9738 0.8834 C 0 0 0 0 0 0 -3.5755 1.8997 -0.5921 C 0 0 0 0 0 0 -3.5964 3.1127 -1.1768 C 0 0 0 0 0 0 -2.4264 1.3034 -0.0975 N 0 0 0 0 0 0 -1.1714 1.9004 -0.1497 N 0 0 0 0 0 0 -0.1311 1.3569 0.4899 C 0 0 0 0 0 0 -0.2145 0.2981 1.1130 O 0 0 0 0 0 0 1.1835 2.0674 0.3282 C 0 0 0 0 0 0 1.2497 3.4797 0.2099 C 0 0 0 0 0 0 2.4936 4.1357 0.0705 C 0 0 0 0 0 0 3.6940 3.3975 0.0615 C 0 0 0 0 0 0 3.6111 1.9791 0.2014 C 0 0 0 0 0 0 2.3800 1.3170 0.3365 C 0 0 0 0 0 0 4.9301 1.5619 0.1658 N 0 0 0 0 0 0 5.2942 0.6260 0.2407 H 0 0 0 0 0 0 5.6732 2.6706 0.0154 C 0 0 0 0 0 0 5.0076 3.8194 -0.0579 N 0 0 0 0 0 0 -8.1726 -2.7188 -1.0208 H 0 0 0 0 0 0 -7.7199 -2.9751 0.6828 H 0 0 0 0 0 0 -9.4119 -2.8316 0.2227 H 0 0 0 0 0 0 -5.9547 -2.0819 -0.5925 H 0 0 0 0 0 0 -3.9240 -0.7789 -0.9333 H 0 0 0 0 0 0 -5.9781 2.8154 0.2002 H 0 0 0 0 0 0 -9.4286 3.2544 1.1984 H 0 0 0 0 0 0 -7.7376 3.2540 1.6838 H 0 0 0 0 0 0 -8.1884 3.5464 -0.0146 H 0 0 0 0 0 0 -4.5222 3.5392 -1.5354 H 0 0 0 0 0 0 -2.7068 3.7061 -1.3177 H 0 0 0 0 0 0 -2.4754 0.4534 0.4568 H 0 0 0 0 0 0 -1.0859 2.7239 -0.7229 H 0 0 0 0 0 0 0.3489 4.0763 0.2411 H 0 0 0 0 0 0 2.5483 5.2095 -0.0189 H 0 0 0 0 0 0 2.3349 0.2437 0.4526 H 0 0 0 0 0 0 6.7530 2.6387 -0.0425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 M END > ZINC03859952 > 0.174786 > 9.82412e-05 > 1 > ZINC03859952-1579 $$$$ ZINC03859952 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -8.3942 -2.4706 0.0516 C 0 0 0 0 0 0 -8.3559 -1.0694 0.2750 O 0 0 0 0 0 0 -7.1756 -0.3950 0.0411 C 0 0 0 0 0 0 -5.9861 -1.0256 -0.3981 C 0 0 0 0 0 0 -4.8167 -0.2749 -0.6154 C 0 0 0 0 0 0 -4.8076 1.1183 -0.3968 C 0 0 0 0 0 0 -5.9958 1.7471 0.0329 C 0 0 0 0 0 0 -7.1805 1.0018 0.2571 C 0 0 0 0 0 0 -8.3666 1.5630 0.6840 O 0 0 0 0 0 0 -8.4210 2.9655 0.8931 C 0 0 0 0 0 0 -3.5829 1.9044 -0.6343 C 0 0 0 0 0 0 -3.6203 3.1093 -1.2347 C 0 0 0 0 0 0 -2.4263 1.3208 -0.1423 N 0 0 0 0 0 0 -1.1778 1.9306 -0.2046 N 0 0 0 0 0 0 -0.1298 1.3944 0.4319 C 0 0 0 0 0 0 -0.1973 0.3308 1.0455 O 0 0 0 0 0 0 1.1884 2.1054 0.2914 C 0 0 0 0 0 0 1.2550 3.5199 0.2269 C 0 0 0 0 0 0 2.4887 4.2036 0.1270 C 0 0 0 0 0 0 3.6376 3.4188 0.1143 C 0 0 0 0 0 0 3.5793 2.0127 0.1958 C 0 0 0 0 0 0 2.3726 1.3315 0.2871 C 0 0 0 0 0 0 4.8956 1.5563 0.1692 N 0 0 0 0 0 0 5.1941 0.5879 0.2183 H 0 0 0 0 0 0 5.7432 2.6206 0.0724 C 0 0 0 0 0 0 -8.1791 -2.7147 -0.9895 H 0 0 0 0 0 0 -7.6940 -2.9974 0.7010 H 0 0 0 0 0 0 -9.3940 -2.8419 0.2764 H 0 0 0 0 0 0 -5.9468 -2.0880 -0.5805 H 0 0 0 0 0 0 -3.9283 -0.7786 -0.9670 H 0 0 0 0 0 0 -5.9766 2.8119 0.1999 H 0 0 0 0 0 0 -9.4256 3.2408 1.2141 H 0 0 0 0 0 0 -7.7283 3.2792 1.6749 H 0 0 0 0 0 0 -8.2070 3.5144 -0.0249 H 0 0 0 0 0 0 -4.5565 3.5198 -1.5872 H 0 0 0 0 0 0 -2.7416 3.7120 -1.3968 H 0 0 0 0 0 0 -2.4780 0.4698 0.4123 H 0 0 0 0 0 0 -1.1240 2.7515 -0.7855 H 0 0 0 0 0 0 0.3426 4.1018 0.2758 H 0 0 0 0 0 0 2.5176 5.2842 0.0812 H 0 0 0 0 0 0 2.3050 0.2535 0.3686 H 0 0 0 0 0 0 6.8267 2.5719 0.0329 H 0 0 0 0 0 0 4.9878 3.7566 0.0377 N 0 3 0 0 0 0 5.3702 4.6937 -0.0280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 2 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03859952 > 37.8505 > 9.58689e-05 > 1 > ZINC03859952-1580 $$$$ ZINC03860009 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.9158 -1.3067 -2.7543 C 0 0 0 0 0 0 -1.5422 -0.1417 -3.6868 C 0 0 0 0 0 0 -2.5204 1.0425 -3.6012 C 0 0 0 0 0 0 -0.1389 0.2747 -3.5342 N 0 0 0 0 0 0 0.8831 0.1957 -4.4895 C 0 0 0 0 0 0 0.8788 -0.3007 -5.8728 C 0 0 0 0 0 0 -0.1118 -0.7571 -6.4352 O 0 0 0 0 0 0 2.0739 -0.2118 -6.4844 N 0 0 0 0 0 0 2.1187 -0.5403 -7.4341 H 0 0 0 0 0 0 3.2310 0.2720 -5.9664 C 0 0 0 0 0 0 4.2465 0.2863 -6.6587 O 0 0 0 0 0 0 3.2101 0.7282 -4.6768 N 0 0 0 0 0 0 2.0083 0.6895 -3.9209 C 0 0 0 0 0 0 1.7666 1.0940 -2.6198 N 0 0 0 0 0 0 0.4711 0.8227 -2.4429 C 0 0 0 0 0 0 -0.3584 1.1583 -0.9194 S 0 0 0 0 0 0 1.0607 1.7319 0.0814 C 0 0 0 0 0 0 0.7226 2.0976 1.5271 C 0 0 0 0 0 0 1.6391 2.3597 2.3017 O 0 0 0 0 0 0 -0.5815 2.1004 1.8549 N 0 0 0 0 0 0 -1.2193 2.3885 3.0921 C 0 0 0 0 0 0 -2.5831 2.0418 3.2068 C 0 0 0 0 0 0 -3.2924 2.3047 4.3947 C 0 0 0 0 0 0 -2.6447 2.9235 5.4799 C 0 0 0 0 0 0 -1.2878 3.2813 5.3731 C 0 0 0 0 0 0 -0.5769 3.0191 4.1857 C 0 0 0 0 0 0 4.4304 1.2605 -4.0679 C 0 0 0 0 0 0 -1.9349 -1.0160 -1.7052 H 0 0 0 0 0 0 -2.9062 -1.6926 -2.9976 H 0 0 0 0 0 0 -1.2120 -2.1331 -2.8590 H 0 0 0 0 0 0 -1.6747 -0.5371 -4.6883 H 0 0 0 0 0 0 -2.2344 1.8371 -4.2912 H 0 0 0 0 0 0 -3.5296 0.7287 -3.8697 H 0 0 0 0 0 0 -2.5741 1.4718 -2.6021 H 0 0 0 0 0 0 1.8244 0.9535 0.0983 H 0 0 0 0 0 0 1.5066 2.6067 -0.3929 H 0 0 0 0 0 0 -1.1833 1.8096 1.0982 H 0 0 0 0 0 0 -3.0982 1.5658 2.3852 H 0 0 0 0 0 0 -4.3346 2.0313 4.4736 H 0 0 0 0 0 0 -3.1873 3.1259 6.3923 H 0 0 0 0 0 0 -0.7877 3.7605 6.2021 H 0 0 0 0 0 0 0.4593 3.3178 4.1389 H 0 0 0 0 0 0 5.2150 0.5027 -4.0627 H 0 0 0 0 0 0 4.7945 2.1191 -4.6336 H 0 0 0 0 0 0 4.2792 1.5845 -3.0382 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 13 2 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 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 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03860009 > -33.8923 > 9.11634e-05 > 1 > ZINC03860009-1581 $$$$ ZINC03860009 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.5311 -1.7185 -2.5344 C 0 0 0 0 0 0 -1.9857 -0.2949 -2.3342 C 0 0 0 0 0 0 -2.4642 0.3616 -1.0295 C 0 0 0 0 0 0 -0.5129 -0.2116 -2.5005 N 0 0 0 0 0 0 0.1965 0.5538 -3.4016 C 0 0 0 0 0 0 -0.2277 1.5202 -4.4648 C 0 0 0 0 0 0 -1.4006 1.7650 -4.7187 O 0 0 0 0 0 0 0.7937 2.1010 -5.1191 N 0 0 0 0 0 0 0.5434 2.7606 -5.8393 H 0 0 0 0 0 0 2.1194 1.9116 -4.9218 C 0 0 0 0 0 0 2.9323 2.5243 -5.6016 O 0 0 0 0 0 0 2.5019 1.0264 -3.9536 N 0 0 0 0 0 0 1.5143 0.3475 -3.1931 C 0 0 0 0 0 0 0.4021 -0.8557 -1.7311 C 0 0 0 0 0 0 0.1026 -1.8986 -0.3325 S 0 0 0 0 0 0 0.9049 -1.1018 1.0973 C 0 0 0 0 0 0 0.8978 0.4216 0.9905 C 0 0 0 0 0 0 1.7415 0.9566 0.2695 O 0 0 0 0 0 0 -0.0966 1.0687 1.6180 N 0 0 0 0 0 0 -0.3874 2.4585 1.6020 C 0 0 0 0 0 0 -1.7250 2.8469 1.8304 C 0 0 0 0 0 0 -2.0807 4.2093 1.8366 C 0 0 0 0 0 0 -1.0993 5.1957 1.6262 C 0 0 0 0 0 0 0.2400 4.8183 1.4150 C 0 0 0 0 0 0 0.5981 3.4563 1.4063 C 0 0 0 0 0 0 3.9298 0.8109 -3.6962 C 0 0 0 0 0 0 -2.2592 -2.3971 -1.7274 H 0 0 0 0 0 0 -3.6212 -1.7070 -2.5786 H 0 0 0 0 0 0 -2.1797 -2.1522 -3.4713 H 0 0 0 0 0 0 -2.4355 0.2882 -3.1340 H 0 0 0 0 0 0 -2.0706 1.3737 -0.9255 H 0 0 0 0 0 0 -3.5524 0.4387 -1.0162 H 0 0 0 0 0 0 -2.1769 -0.2057 -0.1459 H 0 0 0 0 0 0 0.4195 -1.4301 2.0172 H 0 0 0 0 0 0 1.9401 -1.4396 1.1548 H 0 0 0 0 0 0 -0.7673 0.4937 2.1061 H 0 0 0 0 0 0 -2.4956 2.1080 1.9973 H 0 0 0 0 0 0 -3.1074 4.5005 2.0089 H 0 0 0 0 0 0 -1.3719 6.2420 1.6380 H 0 0 0 0 0 0 0.9960 5.5768 1.2697 H 0 0 0 0 0 0 1.6378 3.2013 1.2635 H 0 0 0 0 0 0 4.4414 0.4925 -4.6070 H 0 0 0 0 0 0 4.4002 1.7384 -3.3632 H 0 0 0 0 0 0 4.1204 0.0553 -2.9352 H 0 0 0 0 0 0 1.6346 -0.5447 -2.1686 N 0 3 0 0 0 0 2.4893 -0.8412 -1.7170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 13 2 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 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 45 2 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 1 0 0 0 19 36 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 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03860009 > -32.0458 > 0.000128921 > 1 > ZINC03860009-1582 $$$$ ZINC03860916 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -4.6592 5.5782 4.0655 C 0 0 0 0 0 0 -3.8876 5.7598 2.7723 C 0 0 0 0 0 0 -3.6372 4.6502 1.9385 C 0 0 0 0 0 0 -2.9241 4.8005 0.7270 C 0 0 0 0 0 0 -2.4471 6.0852 0.3735 C 0 0 0 0 0 0 -2.6961 7.1961 1.2017 C 0 0 0 0 0 0 -3.4171 7.0360 2.4002 C 0 0 0 0 0 0 -3.6566 8.1139 3.2013 O 0 0 0 0 0 0 -2.6410 3.5719 -0.1494 C 0 0 0 0 0 0 -1.3506 2.9009 0.3235 C 0 0 0 0 0 0 -0.1175 3.5253 0.6143 C 0 0 0 0 0 0 0.9695 2.7255 1.0362 C 0 0 0 0 0 0 0.8253 1.3239 1.1736 C 0 0 0 0 0 0 -0.4132 0.7052 0.8944 C 0 0 0 0 0 0 -1.4713 1.5267 0.4722 C 0 0 0 0 0 0 -3.1175 1.0349 0.1153 S 0 0 0 0 0 0 -3.7169 0.3959 1.2969 O 0 0 0 0 0 0 -3.1820 0.4334 -1.2248 O 0 0 0 0 0 0 -3.6944 2.6174 0.0223 O 0 0 0 0 0 0 -2.6143 3.9521 -1.6403 C 0 0 0 0 0 0 -1.4330 3.9347 -2.4217 C 0 0 0 0 0 0 -1.4691 4.3063 -3.7790 C 0 0 0 0 0 0 -2.6799 4.6982 -4.3757 C 0 0 0 0 0 0 -3.8665 4.7203 -3.6134 C 0 0 0 0 0 0 -3.8246 4.3482 -2.2537 C 0 0 0 0 0 0 -5.1833 5.1391 -4.2399 C 0 0 0 0 0 0 -2.6892 5.0536 -5.6911 O 0 0 0 0 0 0 -5.5581 6.1949 4.0545 H 0 0 0 0 0 0 -4.9576 4.5409 4.2168 H 0 0 0 0 0 0 -4.0465 5.8857 4.9131 H 0 0 0 0 0 0 -3.9958 3.6751 2.2356 H 0 0 0 0 0 0 -1.8875 6.2301 -0.5394 H 0 0 0 0 0 0 -2.3267 8.1669 0.9064 H 0 0 0 0 0 0 -3.3125 8.9239 2.8598 H 0 0 0 0 0 0 -0.0034 4.5954 0.5146 H 0 0 0 0 0 0 1.9200 3.1896 1.2599 H 0 0 0 0 0 0 1.6640 0.7260 1.5018 H 0 0 0 0 0 0 -0.5575 -0.3600 1.0059 H 0 0 0 0 0 0 -0.4835 3.6351 -2.0067 H 0 0 0 0 0 0 -0.5635 4.2872 -4.3679 H 0 0 0 0 0 0 -4.7302 4.3668 -1.6637 H 0 0 0 0 0 0 -5.4486 4.4625 -5.0527 H 0 0 0 0 0 0 -5.9938 5.1205 -3.5108 H 0 0 0 0 0 0 -5.1116 6.1528 -4.6349 H 0 0 0 0 0 0 -3.5559 5.2487 -6.0092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 9 19 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 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03860916 > 18.6928 > 8.22926e-05 > 1 > ZINC03860916-1583 $$$$ ZINC03862078 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -1.3136 4.0756 0.0509 C 0 0 0 0 0 0 -0.6398 2.7118 0.0587 C 0 0 0 0 0 0 0.7023 2.5815 0.0850 C 0 0 0 0 0 0 1.3294 1.2833 0.0924 C 0 0 0 0 0 0 0.5541 0.1890 0.0713 C 0 0 0 0 0 0 -0.8593 0.2618 0.0424 N 0 0 0 0 0 0 -1.5124 1.5384 0.0373 C 0 0 0 0 0 0 -2.8102 1.6072 0.0160 N 0 0 0 0 0 0 -3.5835 0.4496 -0.0133 C 0 0 0 0 0 0 -3.0306 -0.7751 -0.0153 C 0 0 0 0 0 0 -1.5702 -0.9107 0.0193 C 0 0 0 0 0 0 -1.0358 -2.0226 0.0258 O 0 0 0 0 0 0 -3.8573 -1.9625 -0.0674 C 0 0 0 0 0 0 -5.2011 -1.8557 -0.1534 C 0 0 0 0 0 0 -5.7742 -0.5292 -0.1842 C 0 0 0 0 0 0 -4.9806 0.5862 -0.0659 N 0 0 0 0 0 0 -5.5974 1.9384 -0.0053 C 0 0 0 0 0 0 -5.9583 2.4699 -1.3552 C 0 0 0 0 0 0 -6.1290 3.7333 -1.8483 C 0 0 0 0 0 0 -6.4820 3.5851 -3.2180 C 0 0 0 0 0 0 -6.5061 2.2420 -3.4616 C 0 0 0 0 0 0 -6.1949 1.5472 -2.3326 O 0 0 0 0 0 0 -6.0477 -3.0636 -0.2404 C 0 0 0 0 0 0 -7.2697 -3.0384 -0.3441 O 0 0 0 0 0 0 -5.4303 -4.2433 -0.2009 N 0 0 0 0 0 0 -0.5783 4.8810 0.0509 H 0 0 0 0 0 0 -1.9354 4.1935 -0.8375 H 0 0 0 0 0 0 -1.9429 4.1992 0.9330 H 0 0 0 0 0 0 1.3291 3.4625 0.1006 H 0 0 0 0 0 0 2.4079 1.1940 0.1142 H 0 0 0 0 0 0 0.9863 -0.8038 0.0756 H 0 0 0 0 0 0 -3.3569 -2.9202 -0.0477 H 0 0 0 0 0 0 -7.6570 -1.2506 -0.3712 H 0 0 0 0 0 0 -6.4859 1.8983 0.6238 H 0 0 0 0 0 0 -4.9487 2.6523 0.5015 H 0 0 0 0 0 0 -6.0122 4.6577 -1.2986 H 0 0 0 0 0 0 -6.6914 4.3649 -3.9381 H 0 0 0 0 0 0 -6.7156 1.6464 -4.3406 H 0 0 0 0 0 0 -4.4307 -4.3369 -0.1175 H 0 0 0 0 0 0 -6.0060 -5.0723 -0.2602 H 0 0 0 0 0 0 -7.1143 -0.3794 -0.3213 N 0 3 0 0 0 0 -7.5528 0.4829 -0.6168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 16 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 32 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 41 2 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 22 1 0 0 0 18 19 2 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 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 33 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03862078 > 50.2833 > 8.44382e-05 > 1 > ZINC03862078-1584 $$$$ ZINC03863213 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.9566 4.8014 0.0027 C 0 0 0 0 0 0 -1.4563 4.9940 0.0192 C 0 0 0 0 0 0 -0.8663 6.3144 0.0329 C 0 0 0 0 0 0 0.4681 6.4931 0.0498 C 0 0 0 0 0 0 1.3858 5.3691 0.0549 C 0 0 0 0 0 0 2.6762 5.5048 0.0659 N 0 0 0 0 0 0 3.5019 4.3811 0.0776 C 0 0 0 0 0 0 3.0040 3.1319 0.0729 C 0 0 0 0 0 0 3.8827 1.9817 0.1030 C 0 0 0 0 0 0 5.2214 2.1465 0.1719 C 0 0 0 0 0 0 5.7362 3.4964 0.2084 C 0 0 0 0 0 0 4.8929 4.5776 0.1158 N 0 0 0 0 0 0 5.4539 5.9547 0.0692 C 0 0 0 0 0 0 5.8688 6.4600 1.4144 C 0 0 0 0 0 0 6.1625 7.7055 1.8952 C 0 0 0 0 0 0 6.5052 7.5367 3.2652 C 0 0 0 0 0 0 6.3997 6.1999 3.5220 C 0 0 0 0 0 0 6.0187 5.5281 2.4006 O 0 0 0 0 0 0 6.1212 0.9759 0.2340 C 0 0 0 0 0 0 7.3424 1.0535 0.3190 O 0 0 0 0 0 0 5.5552 -0.2292 0.1928 N 0 0 0 0 0 0 1.5504 2.9298 0.0513 C 0 0 0 0 0 0 1.0660 1.7955 0.0400 O 0 0 0 0 0 0 0.7885 4.0694 0.0451 N 0 0 0 0 0 0 -0.6210 3.9404 0.0273 C 0 0 0 0 0 0 -3.3082 4.4737 0.9816 H 0 0 0 0 0 0 -3.4721 5.7284 -0.2508 H 0 0 0 0 0 0 -3.2414 4.0478 -0.7327 H 0 0 0 0 0 0 -1.5126 7.1813 0.0313 H 0 0 0 0 0 0 0.8335 7.5095 0.0605 H 0 0 0 0 0 0 3.4247 1.0031 0.0800 H 0 0 0 0 0 0 7.6508 2.8549 0.3587 H 0 0 0 0 0 0 6.3094 5.9635 -0.6056 H 0 0 0 0 0 0 4.7570 6.6612 -0.3803 H 0 0 0 0 0 0 6.1329 8.6321 1.3376 H 0 0 0 0 0 0 6.7910 8.2993 3.9774 H 0 0 0 0 0 0 6.5526 5.5951 4.4063 H 0 0 0 0 0 0 4.5593 -0.3658 0.1242 H 0 0 0 0 0 0 6.1672 -1.0329 0.2350 H 0 0 0 0 0 0 -1.0046 2.9279 0.0209 H 0 0 0 0 0 0 7.0709 3.7026 0.3260 N 0 3 0 0 0 0 7.4786 4.5806 0.6187 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 25 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 24 1 0 0 0 5 6 2 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 22 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 41 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 32 41 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC03863213 > 42.1766 > 0.000121615 > 1 > ZINC03863213-1585 $$$$ ZINC03866803 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.3711 -3.8086 -1.2526 C 0 0 0 0 0 0 0.7459 -3.4063 0.1793 C 0 0 0 0 0 0 1.6193 -2.2450 0.2000 N 0 0 0 0 0 0 2.9628 -2.2494 0.3178 C 0 0 0 0 0 0 3.5428 -1.0479 0.3028 N 0 0 0 0 0 0 2.4493 -0.1950 0.1727 C 0 0 0 0 0 0 1.2934 -0.8937 0.1040 C 0 0 0 0 0 0 -0.0097 -0.2522 -0.0568 C 0 0 0 0 0 0 -1.0392 -0.9208 -0.1744 O 0 0 0 0 0 0 0.0326 1.1095 -0.0658 N 0 0 0 0 0 0 1.1872 1.8620 -0.0223 C 0 0 0 0 0 0 1.1315 3.0958 -0.0557 O 0 0 0 0 0 0 2.3952 1.2168 0.0793 N 0 0 0 0 0 0 3.6604 1.9605 -0.0088 C 0 0 0 0 0 0 3.8933 2.5921 -1.3735 C 0 0 0 0 0 0 4.0991 1.7657 -2.4979 C 0 0 0 0 0 0 4.3075 2.3372 -3.7681 C 0 0 0 0 0 0 4.3092 3.7376 -3.9183 C 0 0 0 0 0 0 4.1025 4.5655 -2.7978 C 0 0 0 0 0 0 3.8956 3.9943 -1.5271 C 0 0 0 0 0 0 -1.2501 1.8295 -0.2216 C 0 0 0 0 0 0 -1.8087 2.2418 1.1441 C 0 0 0 0 0 0 -1.3952 1.7132 2.1777 O 0 0 0 0 0 0 -2.7568 3.1869 1.1515 N 0 0 0 0 0 0 -3.3212 3.6080 2.3536 N 0 0 0 0 0 0 -0.2751 -4.6866 -1.2511 H 0 0 0 0 0 0 -0.1656 -3.0076 -1.7620 H 0 0 0 0 0 0 1.2562 -4.0473 -1.8428 H 0 0 0 0 0 0 1.2513 -4.2333 0.6799 H 0 0 0 0 0 0 -0.1480 -3.1914 0.7663 H 0 0 0 0 0 0 3.5351 -3.1615 0.4104 H 0 0 0 0 0 0 3.6648 2.7351 0.7597 H 0 0 0 0 0 0 4.5151 1.3244 0.2223 H 0 0 0 0 0 0 4.1024 0.6907 -2.3840 H 0 0 0 0 0 0 4.4683 1.7012 -4.6263 H 0 0 0 0 0 0 4.4690 4.1768 -4.8923 H 0 0 0 0 0 0 4.0999 5.6397 -2.9120 H 0 0 0 0 0 0 3.7261 4.6350 -0.6736 H 0 0 0 0 0 0 -1.1378 2.7138 -0.8514 H 0 0 0 0 0 0 -2.0069 1.2312 -0.7312 H 0 0 0 0 0 0 -3.0799 3.6087 0.2926 H 0 0 0 0 0 0 -3.2253 2.8420 3.0220 H 0 0 0 0 0 0 -2.7744 4.3852 2.7206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 7 2 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 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03866803 > -36.9199 > 0.000132888 > 1 > ZINC03866803-1586 $$$$ ZINC03866803 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -0.0018 -3.3918 -1.6639 C 0 0 0 0 0 0 0.9630 -2.8858 -0.5866 C 0 0 0 0 0 0 1.4738 -1.5455 -0.9051 N 0 0 0 0 0 0 2.6716 -1.3433 -1.4935 C 0 0 0 0 0 0 1.7245 0.6315 -1.1443 C 0 0 0 0 0 0 0.8915 -0.3200 -0.6850 C 0 0 0 0 0 0 -0.4105 0.0631 -0.0621 C 0 0 0 0 0 0 -1.1897 -0.8026 0.3365 O 0 0 0 0 0 0 -0.6299 1.4040 0.0237 N 0 0 0 0 0 0 0.1852 2.3755 -0.5078 C 0 0 0 0 0 0 -0.1500 3.5595 -0.4967 O 0 0 0 0 0 0 1.3867 2.0121 -1.0589 N 0 0 0 0 0 0 2.2550 3.0895 -1.5908 C 0 0 0 0 0 0 3.6977 2.7012 -1.8700 C 0 0 0 0 0 0 4.5960 2.5094 -0.7981 C 0 0 0 0 0 0 5.9132 2.0810 -1.0506 C 0 0 0 0 0 0 6.3373 1.8483 -2.3728 C 0 0 0 0 0 0 5.4476 2.0518 -3.4449 C 0 0 0 0 0 0 4.1296 2.4800 -3.1957 C 0 0 0 0 0 0 -1.8641 1.8401 0.7191 C 0 0 0 0 0 0 -1.5573 2.0834 2.2014 C 0 0 0 0 0 0 -0.4263 1.8543 2.6379 O 0 0 0 0 0 0 -2.5506 2.5444 2.9706 N 0 0 0 0 0 0 -2.3277 2.8091 4.3202 N 0 0 0 0 0 0 -0.3656 -4.3898 -1.4153 H 0 0 0 0 0 0 -0.8749 -2.7448 -1.7552 H 0 0 0 0 0 0 0.4780 -3.4524 -2.6411 H 0 0 0 0 0 0 1.8060 -3.5710 -0.4790 H 0 0 0 0 0 0 0.4686 -2.8499 0.3861 H 0 0 0 0 0 0 3.3758 -2.1091 -1.7865 H 0 0 0 0 0 0 1.8035 3.4918 -2.5001 H 0 0 0 0 0 0 2.2920 3.9252 -0.8869 H 0 0 0 0 0 0 4.2830 2.6930 0.2215 H 0 0 0 0 0 0 6.6071 1.9474 -0.2312 H 0 0 0 0 0 0 7.3557 1.5381 -2.5665 H 0 0 0 0 0 0 5.7863 1.8975 -4.4610 H 0 0 0 0 0 0 3.4599 2.6429 -4.0300 H 0 0 0 0 0 0 -2.2863 2.7501 0.2890 H 0 0 0 0 0 0 -2.6690 1.1063 0.6451 H 0 0 0 0 0 0 -3.4682 2.7403 2.5935 H 0 0 0 0 0 0 -2.6539 2.0231 4.8807 H 0 0 0 0 0 0 -1.3202 2.8884 4.4656 H 0 0 0 0 0 0 2.8295 -0.0127 -1.6419 N 0 3 0 0 0 0 3.6522 0.4523 -2.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 6 1 0 0 0 3 4 1 0 0 0 4 30 1 0 0 0 4 43 2 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 5 43 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 20 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03866803 > -15.0353 > 0.000133068 > 1 > ZINC03866803-1587 $$$$ ZINC03867270 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.1910 -7.9214 -5.6592 C 0 0 0 0 0 0 7.6692 -7.2953 -4.3443 C 0 0 0 0 0 0 6.7509 -6.1622 -3.8657 C 0 0 0 0 0 0 7.2317 -5.5338 -2.5467 C 0 0 0 0 0 0 6.3496 -4.4473 -2.1194 N 0 0 0 0 0 0 6.4252 -3.1361 -2.6214 C 0 0 0 0 0 0 7.3199 -2.6210 -3.5798 C 0 0 0 0 0 0 7.2035 -1.2592 -3.9301 C 0 0 0 0 0 0 6.2139 -0.4471 -3.3294 C 0 0 0 0 0 0 5.3260 -0.9850 -2.3714 C 0 0 0 0 0 0 5.4451 -2.3488 -2.0249 C 0 0 0 0 0 0 4.6918 -3.2092 -1.0852 C 0 0 0 0 0 0 3.7054 -2.9579 -0.3099 N 0 0 0 0 0 0 3.1389 -1.6903 -0.2389 C 0 0 0 0 0 0 3.6169 -0.7575 0.7236 C 0 0 0 0 0 0 3.0593 0.5390 0.8261 C 0 0 0 0 0 0 2.0126 0.8501 -0.0546 C 0 0 0 0 0 0 1.5334 -0.0555 -0.9768 C 0 0 0 0 0 0 2.0654 -1.3482 -1.1007 C 0 0 0 0 0 0 0.5041 0.5909 -1.6665 N 0 0 0 0 0 0 -0.0479 0.1792 -2.4011 H 0 0 0 0 0 0 0.3543 1.8376 -1.1926 C 0 0 0 0 0 0 -0.4574 2.6656 -1.5826 O 0 0 0 0 0 0 1.2587 2.0143 -0.2167 N 0 0 0 0 0 0 1.3709 2.8566 0.3233 H 0 0 0 0 0 0 5.3539 -4.5658 -1.2165 C 0 0 0 0 0 0 5.0280 -5.5859 -0.6049 O 0 0 0 0 0 0 6.1923 -8.3467 -5.5542 H 0 0 0 0 0 0 7.1584 -7.1832 -6.4612 H 0 0 0 0 0 0 7.8597 -8.7231 -5.9742 H 0 0 0 0 0 0 8.6841 -6.9172 -4.4749 H 0 0 0 0 0 0 7.7255 -8.0700 -3.5781 H 0 0 0 0 0 0 5.7387 -6.5486 -3.7338 H 0 0 0 0 0 0 6.6887 -5.3953 -4.6391 H 0 0 0 0 0 0 8.2484 -5.1545 -2.6511 H 0 0 0 0 0 0 7.2785 -6.2988 -1.7688 H 0 0 0 0 0 0 8.0747 -3.2418 -4.0408 H 0 0 0 0 0 0 7.8747 -0.8338 -4.6628 H 0 0 0 0 0 0 6.1350 0.5947 -3.6063 H 0 0 0 0 0 0 4.5781 -0.3478 -1.9261 H 0 0 0 0 0 0 4.4197 -1.0404 1.3894 H 0 0 0 0 0 0 3.4224 1.2504 1.5529 H 0 0 0 0 0 0 1.6766 -2.0514 -1.8226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 M END > ZINC03867270 > 58.7216 > 5.58481e-05 > 1 > ZINC03867270-1588 $$$$ ZINC03867282 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.7763 -8.4997 -3.3908 C 0 0 0 0 0 0 7.6958 -7.2806 -4.3249 C 0 0 0 0 0 0 7.2623 -7.7158 -5.7327 C 0 0 0 0 0 0 6.7563 -6.1855 -3.7820 C 0 0 0 0 0 0 7.2552 -5.5184 -2.4861 C 0 0 0 0 0 0 6.3681 -4.4306 -2.0723 N 0 0 0 0 0 0 6.4284 -3.1292 -2.6010 C 0 0 0 0 0 0 7.3101 -2.6260 -3.5776 C 0 0 0 0 0 0 7.1792 -1.2726 -3.9540 C 0 0 0 0 0 0 6.1882 -0.4568 -3.3607 C 0 0 0 0 0 0 5.3133 -0.9827 -2.3843 C 0 0 0 0 0 0 5.4469 -2.3382 -2.0116 C 0 0 0 0 0 0 4.7089 -3.1860 -1.0486 C 0 0 0 0 0 0 3.7271 -2.9273 -0.2698 N 0 0 0 0 0 0 3.1509 -1.6632 -0.2188 C 0 0 0 0 0 0 3.6297 -0.7075 0.7205 C 0 0 0 0 0 0 3.0623 0.5862 0.8023 C 0 0 0 0 0 0 2.0053 0.8713 -0.0748 C 0 0 0 0 0 0 1.5254 -0.0564 -0.9745 C 0 0 0 0 0 0 2.0669 -1.3470 -1.0775 C 0 0 0 0 0 0 0.4847 0.5678 -1.6675 N 0 0 0 0 0 0 -0.0705 0.1371 -2.3887 H 0 0 0 0 0 0 0.3289 1.8225 -1.2172 C 0 0 0 0 0 0 -0.4930 2.6359 -1.6161 O 0 0 0 0 0 0 1.2404 2.0259 -0.2531 N 0 0 0 0 0 0 1.3505 2.8797 0.2690 H 0 0 0 0 0 0 5.3809 -4.5395 -1.1589 C 0 0 0 0 0 0 5.0682 -5.5499 -0.5247 O 0 0 0 0 0 0 8.4162 -9.2757 -3.8122 H 0 0 0 0 0 0 8.1931 -8.2399 -2.4181 H 0 0 0 0 0 0 6.7921 -8.9392 -3.2239 H 0 0 0 0 0 0 8.6980 -6.8577 -4.4121 H 0 0 0 0 0 0 7.2518 -6.8720 -6.4235 H 0 0 0 0 0 0 7.9438 -8.4619 -6.1429 H 0 0 0 0 0 0 6.2620 -8.1504 -5.7246 H 0 0 0 0 0 0 5.7614 -6.6037 -3.6187 H 0 0 0 0 0 0 6.6352 -5.4159 -4.5458 H 0 0 0 0 0 0 8.2657 -5.1317 -2.6187 H 0 0 0 0 0 0 7.3208 -6.2535 -1.6825 H 0 0 0 0 0 0 8.0658 -3.2497 -4.0332 H 0 0 0 0 0 0 7.8402 -0.8564 -4.7012 H 0 0 0 0 0 0 6.0980 0.5786 -3.6576 H 0 0 0 0 0 0 4.5639 -0.3430 -1.9451 H 0 0 0 0 0 0 4.4408 -0.9706 1.3845 H 0 0 0 0 0 0 3.4260 1.3149 1.5116 H 0 0 0 0 0 0 1.6775 -2.0676 -1.7817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 27 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 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 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 M END > ZINC03867282 > 58.6734 > 7.4529e-05 > 1 > ZINC03867282-1589 $$$$ ZINC03867507 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5131 3.3310 1.6637 C 0 0 0 0 0 0 -6.7567 3.9904 1.7960 C 0 0 0 0 0 0 -7.0401 5.0355 0.9042 C 0 0 0 0 0 0 -6.1426 5.4164 -0.0705 C 0 0 0 0 0 0 -4.9025 4.7760 -0.2206 C 0 0 0 0 0 0 -4.5846 3.7100 0.6588 C 0 0 0 0 0 0 -3.3003 2.9921 0.5798 C 0 0 0 0 0 0 -2.6431 2.4935 -0.4909 C 0 0 0 0 0 0 -3.1227 2.4617 -1.8858 C 0 0 0 0 0 0 -4.2648 2.7185 -2.2614 O 0 0 0 0 0 0 -2.1462 2.0600 -2.7031 O 0 0 0 0 0 0 -2.3963 1.9190 -4.1008 C 0 0 0 0 0 0 -1.1265 1.4367 -4.8109 C 0 0 0 0 0 0 -1.1360 1.2925 -6.0317 O 0 0 0 0 0 0 -0.0614 1.2151 -4.0214 N 0 0 0 0 0 0 1.1873 0.7640 -4.3130 C 0 0 0 0 0 0 2.2462 0.7045 -3.4243 C 0 0 0 0 0 0 3.4251 0.1284 -3.9993 C 0 0 0 0 0 0 3.2761 -0.2113 -5.3161 C 0 0 0 0 0 0 1.6749 0.1463 -5.8832 S 0 0 0 0 0 0 2.1596 1.1573 -1.9978 C 0 0 0 0 0 0 1.1065 1.2254 -1.3692 O 0 0 0 0 0 0 3.3000 1.5714 -1.4580 N 0 0 0 0 0 0 -6.6590 6.4478 -0.7858 O 0 0 0 0 0 0 -7.9283 6.6963 -0.2385 C 0 0 0 0 0 0 -8.1500 5.8127 0.8309 O 0 0 0 0 0 0 -5.2745 2.5210 2.3374 H 0 0 0 0 0 0 -7.4679 3.7020 2.5552 H 0 0 0 0 0 0 -4.2175 5.0955 -0.9912 H 0 0 0 0 0 0 -2.7997 2.8880 1.5310 H 0 0 0 0 0 0 -1.6727 2.0493 -0.3187 H 0 0 0 0 0 0 -2.7044 2.8725 -4.5334 H 0 0 0 0 0 0 -3.1952 1.1966 -4.2775 H 0 0 0 0 0 0 -0.2340 1.4117 -3.0414 H 0 0 0 0 0 0 4.3331 -0.0225 -3.4348 H 0 0 0 0 0 0 3.9941 -0.6570 -5.9898 H 0 0 0 0 0 0 4.1423 1.5825 -2.0076 H 0 0 0 0 0 0 3.2779 1.9143 -0.5115 H 0 0 0 0 0 0 -7.9778 7.7252 0.1192 H 0 0 0 0 0 0 -8.6906 6.5422 -1.0032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03867507 > -7.40257 > 0.000192113 > 1 > ZINC03867507-1590 $$$$ ZINC03867518 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.7169 2.0768 0.5149 C 0 0 0 0 0 0 -0.1125 3.1636 1.1056 C 0 0 0 0 0 0 0.1137 4.1218 2.0523 C 0 0 0 0 0 0 -1.1016 4.8509 2.1751 C 0 0 0 0 0 0 -1.9845 4.2909 1.2939 C 0 0 0 0 0 0 -1.3843 3.2625 0.6342 O 0 0 0 0 0 0 -3.3508 4.5915 0.9891 C 0 0 0 0 0 0 -4.3727 3.8614 0.4932 C 0 0 0 0 0 0 -4.3508 2.4141 0.2130 C 0 0 0 0 0 0 -3.5617 1.6017 0.6909 O 0 0 0 0 0 0 -5.3771 2.0723 -0.5786 O 0 0 0 0 0 0 -5.5697 0.6990 -0.9173 C 0 0 0 0 0 0 -6.7536 0.5521 -1.8773 C 0 0 0 0 0 0 -7.2514 -0.5584 -2.0507 O 0 0 0 0 0 0 -7.1793 1.6794 -2.4754 N 0 0 0 0 0 0 -8.2380 1.8764 -3.4019 C 0 0 0 0 0 0 -8.8082 0.8364 -4.1743 C 0 0 0 0 0 0 -9.8459 1.1129 -5.0861 C 0 0 0 0 0 0 -10.3335 2.4305 -5.2396 C 0 0 0 0 0 0 -9.7445 3.4698 -4.4898 C 0 0 0 0 0 0 -8.7066 3.1952 -3.5782 C 0 0 0 0 0 0 -11.4304 2.7443 -6.2143 C 0 0 0 0 0 0 -11.5062 3.8255 -6.7849 O 0 0 0 0 0 0 -12.3603 1.8109 -6.3682 N 0 0 0 0 0 0 0.1708 1.1332 0.5176 H 0 0 0 0 0 0 1.6380 1.9363 1.0802 H 0 0 0 0 0 0 0.9815 2.3113 -0.5159 H 0 0 0 0 0 0 1.0357 4.2745 2.5939 H 0 0 0 0 0 0 -1.3067 5.6816 2.8339 H 0 0 0 0 0 0 -3.5863 5.6306 1.1619 H 0 0 0 0 0 0 -5.3051 4.3685 0.2973 H 0 0 0 0 0 0 -4.6791 0.2905 -1.3986 H 0 0 0 0 0 0 -5.7636 0.1095 -0.0192 H 0 0 0 0 0 0 -6.6947 2.5061 -2.1601 H 0 0 0 0 0 0 -8.4564 -0.1814 -4.0950 H 0 0 0 0 0 0 -10.2498 0.3038 -5.6762 H 0 0 0 0 0 0 -10.0943 4.4850 -4.6167 H 0 0 0 0 0 0 -8.2785 4.0113 -3.0147 H 0 0 0 0 0 0 -12.3065 0.9605 -5.8341 H 0 0 0 0 0 0 -13.1254 2.0064 -6.9922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03867518 > -38.7253 > 0.000109369 > 1 > ZINC03867518-1591 $$$$ ZINC03867595 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.2034 2.0932 -0.0315 C 0 0 0 0 0 0 -0.9363 2.4747 -1.3636 C 0 0 0 0 0 0 0.3929 2.6512 -1.8051 C 0 0 0 0 0 0 1.4684 2.4479 -0.9185 C 0 0 0 0 0 0 1.1754 2.0624 0.4240 C 0 0 0 0 0 0 -0.1434 1.8842 0.8733 C 0 0 0 0 0 0 2.4204 1.9466 1.0209 N 0 0 0 0 0 0 2.6028 1.6895 1.9795 H 0 0 0 0 0 0 3.3310 2.2450 0.0806 C 0 0 0 0 0 0 2.8385 2.5593 -1.1206 N 0 0 0 0 0 0 4.8002 2.2321 0.3434 C 0 0 0 0 0 0 5.4750 2.6134 -0.8791 N 0 0 0 0 0 0 6.7838 2.7576 -1.1359 C 0 0 0 0 0 0 7.7950 2.5075 -0.1762 C 0 0 0 0 0 0 9.1531 2.6933 -0.5262 C 0 0 0 0 0 0 9.4689 3.1169 -1.8289 C 0 0 0 0 0 0 8.4358 3.3649 -2.7504 C 0 0 0 0 0 0 11.1737 3.4051 -2.2834 S 0 0 0 0 0 0 11.1857 4.4196 -3.3449 O 0 0 0 0 0 0 11.9416 3.5689 -1.0420 O 0 0 0 0 0 0 11.6489 1.9076 -2.9921 N 0 0 0 0 0 0 12.0345 0.7408 -2.1964 C 0 0 0 0 0 0 11.7229 -0.4615 -3.0932 C 0 0 0 0 0 0 11.8076 0.1028 -4.5111 C 0 0 0 0 0 0 11.3038 1.5404 -4.3658 C 0 0 0 0 0 0 -2.2280 1.9617 0.2937 H 0 0 0 0 0 0 -1.7582 2.6329 -2.0498 H 0 0 0 0 0 0 0.5888 2.9434 -2.8249 H 0 0 0 0 0 0 -0.3547 1.5927 1.8915 H 0 0 0 0 0 0 5.0346 2.9361 1.1428 H 0 0 0 0 0 0 5.1074 1.2323 0.6523 H 0 0 0 0 0 0 4.7512 2.7922 -1.5776 H 0 0 0 0 0 0 7.5576 2.1853 0.8278 H 0 0 0 0 0 0 9.9492 2.5277 0.1870 H 0 0 0 0 0 0 8.6242 3.7224 -3.7568 H 0 0 0 0 0 0 13.1009 0.8062 -1.9723 H 0 0 0 0 0 0 11.4923 0.7040 -1.2514 H 0 0 0 0 0 0 10.7114 -0.8200 -2.8988 H 0 0 0 0 0 0 12.4078 -1.2952 -2.9313 H 0 0 0 0 0 0 11.2352 -0.4773 -5.2360 H 0 0 0 0 0 0 12.8480 0.1109 -4.8413 H 0 0 0 0 0 0 10.2231 1.5919 -4.4987 H 0 0 0 0 0 0 11.7719 2.2223 -5.0785 H 0 0 0 0 0 0 7.1433 3.1700 -2.3744 N 0 3 0 0 0 0 6.4227 3.3684 -3.0747 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 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 44 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 18 1 0 0 0 17 35 1 0 0 0 17 44 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03867595 > 0.283015 > 9.59838e-05 > 1 > ZINC03867595-1592 $$$$ ZINC03867595 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.2762 1.7294 -0.1257 C 0 0 0 0 0 0 -1.3125 3.1395 -0.1096 C 0 0 0 0 0 0 -0.1277 3.9066 -0.0638 C 0 0 0 0 0 0 1.0703 3.1996 -0.0353 C 0 0 0 0 0 0 1.1067 1.7903 -0.0514 C 0 0 0 0 0 0 -0.0534 1.0234 -0.0967 C 0 0 0 0 0 0 2.4529 1.4272 -0.0101 N 0 0 0 0 0 0 2.7888 0.4700 0.0245 H 0 0 0 0 0 0 3.2314 2.5492 0.0357 C 0 0 0 0 0 0 4.7313 2.5884 0.0869 C 0 0 0 0 0 0 5.3589 2.6451 -1.2286 N 0 0 0 0 0 0 6.6774 2.7618 -1.4953 C 0 0 0 0 0 0 7.6812 2.7971 -0.4930 C 0 0 0 0 0 0 9.0394 2.9531 -0.8623 C 0 0 0 0 0 0 9.3647 3.0621 -2.2243 C 0 0 0 0 0 0 8.3435 3.0203 -3.1893 C 0 0 0 0 0 0 11.0599 3.3481 -2.7151 S 0 0 0 0 0 0 11.0264 4.0509 -4.0036 O 0 0 0 0 0 0 11.7643 3.8898 -1.5461 O 0 0 0 0 0 0 11.6587 1.7588 -2.9980 N 0 0 0 0 0 0 12.2297 0.9099 -1.9521 C 0 0 0 0 0 0 12.2254 -0.4973 -2.5577 C 0 0 0 0 0 0 12.2810 -0.2537 -4.0666 C 0 0 0 0 0 0 11.4979 1.0469 -4.2657 C 0 0 0 0 0 0 -2.2116 1.1807 -0.1577 H 0 0 0 0 0 0 -2.2748 3.6402 -0.1296 H 0 0 0 0 0 0 -0.1851 4.9876 -0.0474 H 0 0 0 0 0 0 -0.0552 -0.0591 -0.1049 H 0 0 0 0 0 0 5.0428 3.4556 0.6721 H 0 0 0 0 0 0 5.0925 1.7064 0.6188 H 0 0 0 0 0 0 4.7259 2.6288 -2.0167 H 0 0 0 0 0 0 7.4551 2.7235 0.5616 H 0 0 0 0 0 0 9.8288 3.0088 -0.1236 H 0 0 0 0 0 0 8.5467 3.1294 -4.2501 H 0 0 0 0 0 0 13.2462 1.2483 -1.7408 H 0 0 0 0 0 0 11.6531 0.9692 -1.0290 H 0 0 0 0 0 0 11.2989 -1.0121 -2.3011 H 0 0 0 0 0 0 13.0550 -1.1101 -2.2014 H 0 0 0 0 0 0 11.8805 -1.0852 -4.6479 H 0 0 0 0 0 0 13.3179 -0.1066 -4.3747 H 0 0 0 0 0 0 10.4409 0.8512 -4.4454 H 0 0 0 0 0 0 11.8878 1.6394 -5.0961 H 0 0 0 0 0 0 7.0483 2.8669 -2.7943 N 0 3 0 0 0 0 6.3592 2.8558 -3.5514 H 0 0 0 0 0 0 2.3960 3.6304 0.0151 N 0 3 0 0 0 0 2.6822 4.6027 0.0720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 45 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 45 2 0 0 0 10 11 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 43 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 16 43 2 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 45 46 1 0 0 0 M CHG 2 43 1 45 1 M END > ZINC03867595 > 103.947 > 7.23071e-05 > 1 > ZINC03867595-1593 $$$$ ZINC03867603 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.2423 -0.4100 4.6522 C 0 0 0 0 0 0 -3.6774 1.1928 4.0214 S 0 0 0 0 0 0 -2.8892 0.6634 2.4778 C 0 0 0 0 0 0 -2.2887 1.8595 1.7252 C 0 0 0 0 0 0 -1.6646 1.4797 0.3724 C 0 0 1 0 0 0 -2.4248 1.0087 -0.2547 H 0 0 0 0 0 0 -1.1028 2.6748 -0.3474 C 0 0 0 0 0 0 -1.7436 3.2400 -1.3824 N 0 0 0 0 0 0 -2.6133 2.9108 -1.7697 H 0 0 0 0 0 0 -0.9596 4.2919 -1.8194 C 0 0 0 0 0 0 -1.0827 5.2448 -2.8448 C 0 0 0 0 0 0 -0.0607 6.2011 -3.0113 C 0 0 0 0 0 0 1.0638 6.1942 -2.1584 C 0 0 0 0 0 0 1.1779 5.2311 -1.1324 C 0 0 0 0 0 0 0.1686 4.2649 -0.9473 C 0 0 0 0 0 0 0.0721 3.2330 -0.0265 N 0 0 0 0 0 0 -0.5426 0.5712 0.5412 N 0 0 0 0 0 0 0.0068 -0.0976 -0.4775 C 0 0 0 0 0 0 -0.6602 -0.5529 -1.4028 O 0 0 0 0 0 0 1.4609 -0.1143 -0.3798 C 0 0 0 0 0 0 2.1671 -1.1211 -0.9233 C 0 0 0 0 0 0 3.6864 -1.1317 -0.8899 C 0 0 0 0 0 0 4.3289 0.1111 -0.2569 C 0 0 0 0 0 0 5.5487 0.2232 -0.2071 O 0 0 0 0 0 0 3.5155 1.0603 0.2372 N 0 0 0 0 0 0 2.1055 0.9765 0.2032 N 0 0 0 0 0 0 -4.9345 -0.8766 3.9509 H 0 0 0 0 0 0 -3.3971 -1.0809 4.8074 H 0 0 0 0 0 0 -4.7555 -0.2781 5.6050 H 0 0 0 0 0 0 -3.6313 0.1597 1.8573 H 0 0 0 0 0 0 -2.1159 -0.0691 2.7119 H 0 0 0 0 0 0 -1.5424 2.3499 2.3520 H 0 0 0 0 0 0 -3.0704 2.6011 1.5551 H 0 0 0 0 0 0 -1.9423 5.2481 -3.4975 H 0 0 0 0 0 0 -0.1361 6.9431 -3.7955 H 0 0 0 0 0 0 1.8438 6.9315 -2.2930 H 0 0 0 0 0 0 2.0376 5.2282 -0.4816 H 0 0 0 0 0 0 0.1260 0.8554 1.2397 H 0 0 0 0 0 0 1.6724 -1.9511 -1.4088 H 0 0 0 0 0 0 4.0223 -2.0129 -0.3439 H 0 0 0 0 0 0 4.0575 -1.2256 -1.9102 H 0 0 0 0 0 0 3.9052 1.8914 0.6584 H 0 0 0 0 0 0 1.5847 1.8581 0.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03867603 > 5_S_17_7_4_6 > -42.2124 > 0.000128293 > 1 > 5_S_17_7_4_6 > 5_S_17_7_4_6 > ZINC03867603-1594 $$$$ ZINC03867603 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.1272 -0.1203 5.0148 C 0 0 0 0 0 0 -2.6066 1.4671 4.3070 S 0 0 0 0 0 0 -2.2043 0.9626 2.6175 C 0 0 0 0 0 0 -1.7846 2.1874 1.7898 C 0 0 0 0 0 0 -1.4250 1.8763 0.3219 C 0 0 1 0 0 0 -2.2762 1.3530 -0.1194 H 0 0 0 0 0 0 -1.2372 3.1410 -0.4913 C 0 0 0 0 0 0 -0.9326 3.2015 -1.8151 N 0 0 0 0 0 0 -0.7354 2.3485 -2.3471 H 0 0 0 0 0 0 -0.8399 4.5227 -2.2339 C 0 0 0 0 0 0 -0.5491 5.0824 -3.4734 C 0 0 0 0 0 0 -0.5375 6.4927 -3.5412 C 0 0 0 0 0 0 -0.8059 7.2859 -2.4051 C 0 0 0 0 0 0 -1.0960 6.7038 -1.1512 C 0 0 0 0 0 0 -1.1043 5.3131 -1.0979 C 0 0 0 0 0 0 -0.2943 0.9437 0.2646 N 0 0 0 0 0 0 0.3008 0.4381 -0.8257 C 0 0 0 0 0 0 -0.1210 0.6634 -1.9594 O 0 0 0 0 0 0 1.4772 -0.3637 -0.5004 C 0 0 0 0 0 0 2.4368 -0.5319 -1.4298 C 0 0 0 0 0 0 3.6786 -1.3630 -1.1579 C 0 0 0 0 0 0 3.7803 -1.9210 0.2659 C 0 0 0 0 0 0 4.7631 -2.5598 0.6172 O 0 0 0 0 0 0 2.7623 -1.6813 1.1097 N 0 0 0 0 0 0 1.5959 -0.9613 0.7560 N 0 0 0 0 0 0 -3.9863 -0.5210 4.4761 H 0 0 0 0 0 0 -2.3168 -0.8483 4.9723 H 0 0 0 0 0 0 -3.4121 0.0114 6.0593 H 0 0 0 0 0 0 -3.0773 0.4808 2.1744 H 0 0 0 0 0 0 -1.4089 0.2182 2.6597 H 0 0 0 0 0 0 -0.9486 2.6879 2.2817 H 0 0 0 0 0 0 -2.6209 2.8881 1.8140 H 0 0 0 0 0 0 -0.3417 4.4843 -4.3508 H 0 0 0 0 0 0 -0.3179 6.9791 -4.4845 H 0 0 0 0 0 0 -0.7863 8.3653 -2.5011 H 0 0 0 0 0 0 -1.2964 7.3283 -0.2911 H 0 0 0 0 0 0 0.1947 0.7561 1.1278 H 0 0 0 0 0 0 2.3553 -0.0891 -2.4131 H 0 0 0 0 0 0 3.7083 -2.1971 -1.8592 H 0 0 0 0 0 0 4.5614 -0.7534 -1.3507 H 0 0 0 0 0 0 2.8148 -2.0354 2.0557 H 0 0 0 0 0 0 0.7383 -1.3214 1.1540 H 0 0 0 0 0 0 -1.3390 4.4286 -0.0460 N 0 3 0 0 0 0 -1.5542 4.6825 0.9103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 43 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03867603 > 5_S_16_7_4_6 > -5.2121 > 6.38016e-05 > 1 > 5_S_16_7_4_6 > 5_S_16_7_4_6 > ZINC03867603-1595 $$$$ ZINC03867604 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.0049 -0.3313 4.4528 C 0 0 0 0 0 0 -4.6205 -2.0074 3.8797 S 0 0 0 0 0 0 -3.7886 -1.6142 2.3181 C 0 0 0 0 0 0 -3.3089 -2.8888 1.6087 C 0 0 0 0 0 0 -2.7182 -2.6313 0.2109 C 0 0 2 0 0 0 -3.4592 -2.1432 -0.4261 H 0 0 0 0 0 0 -2.2747 -3.9006 -0.4560 C 0 0 0 0 0 0 -3.1376 -4.6620 -1.1483 N 0 0 0 0 0 0 -4.1134 -4.4508 -1.2821 H 0 0 0 0 0 0 -2.4321 -5.7578 -1.6114 C 0 0 0 0 0 0 -2.7689 -6.8850 -2.3802 C 0 0 0 0 0 0 -1.7679 -7.8336 -2.6719 C 0 0 0 0 0 0 -0.4525 -7.6469 -2.1954 C 0 0 0 0 0 0 -0.1257 -6.5103 -1.4241 C 0 0 0 0 0 0 -1.1097 -5.5480 -1.1203 C 0 0 0 0 0 0 -1.0215 -4.3703 -0.3956 N 0 0 0 0 0 0 -1.5074 -1.8370 0.2802 N 0 0 0 0 0 0 -1.3749 -0.5505 -0.0438 C 0 0 0 0 0 0 -2.3484 0.1839 -0.1948 O 0 0 0 0 0 0 0.0248 -0.1606 -0.2108 C 0 0 0 0 0 0 0.3581 1.1432 -0.1885 C 0 0 0 0 0 0 1.7920 1.6063 -0.3850 C 0 0 0 0 0 0 2.8079 0.4826 -0.6285 C 0 0 0 0 0 0 3.9921 0.7424 -0.8092 O 0 0 0 0 0 0 2.3577 -0.7834 -0.6358 N 0 0 0 0 0 0 1.0028 -1.1323 -0.4349 N 0 0 0 0 0 0 -5.5250 -0.3715 5.4101 H 0 0 0 0 0 0 -4.0907 0.2485 4.5822 H 0 0 0 0 0 0 -5.6444 0.1826 3.7347 H 0 0 0 0 0 0 -2.9464 -0.9531 2.5253 H 0 0 0 0 0 0 -4.4781 -1.0609 1.6792 H 0 0 0 0 0 0 -4.1501 -3.5760 1.5120 H 0 0 0 0 0 0 -2.5738 -3.3993 2.2326 H 0 0 0 0 0 0 -3.7753 -7.0279 -2.7431 H 0 0 0 0 0 0 -2.0068 -8.7090 -3.2616 H 0 0 0 0 0 0 0.3095 -8.3805 -2.4216 H 0 0 0 0 0 0 0.8784 -6.3694 -1.0567 H 0 0 0 0 0 0 -0.6774 -2.3986 0.4052 H 0 0 0 0 0 0 -0.3902 1.9084 -0.0327 H 0 0 0 0 0 0 1.8265 2.2904 -1.2326 H 0 0 0 0 0 0 2.1039 2.1694 0.4943 H 0 0 0 0 0 0 3.0030 -1.5461 -0.7847 H 0 0 0 0 0 0 0.7068 -2.0457 -0.7603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 17 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03867604 > 5_R_17_7_4_6 > -41.0262 > 0.000108175 > 1 > 5_R_17_7_4_6 > 5_R_17_7_4_6 > ZINC03867604-1596 $$$$ ZINC03867604 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -3.8970 -0.9326 5.3593 C 0 0 0 0 0 0 -3.3039 -2.4600 4.5801 S 0 0 0 0 0 0 -3.1715 -1.9254 2.8574 C 0 0 0 0 0 0 -2.7312 -3.1035 1.9746 C 0 0 0 0 0 0 -2.5928 -2.7645 0.4756 C 0 0 2 0 0 0 -3.5431 -2.3369 0.1481 H 0 0 0 0 0 0 -2.3753 -4.0068 -0.3642 C 0 0 0 0 0 0 -2.2338 -4.0423 -1.7160 N 0 0 0 0 0 0 -2.1960 -3.1762 -2.2620 H 0 0 0 0 0 0 -2.0548 -5.3486 -2.1531 C 0 0 0 0 0 0 -1.8636 -5.8814 -3.4235 C 0 0 0 0 0 0 -1.7113 -7.2829 -3.5029 C 0 0 0 0 0 0 -1.7501 -8.0936 -2.3482 C 0 0 0 0 0 0 -1.9413 -7.5383 -1.0635 C 0 0 0 0 0 0 -2.0900 -6.1560 -0.9991 C 0 0 0 0 0 0 -1.5833 -1.7176 0.2847 N 0 0 0 0 0 0 -1.1859 -1.1581 -0.8675 C 0 0 0 0 0 0 -1.7198 -1.4333 -1.9413 O 0 0 0 0 0 0 -0.0697 -0.2343 -0.6856 C 0 0 0 0 0 0 0.7430 0.0293 -1.7262 C 0 0 0 0 0 0 1.9140 0.9889 -1.6052 C 0 0 0 0 0 0 2.1331 1.5627 -0.2010 C 0 0 0 0 0 0 3.0790 2.3040 0.0297 O 0 0 0 0 0 0 1.2597 1.2213 0.7615 N 0 0 0 0 0 0 0.1411 0.3798 0.5507 N 0 0 0 0 0 0 -4.0337 -1.0878 6.4302 H 0 0 0 0 0 0 -3.1800 -0.1231 5.2216 H 0 0 0 0 0 0 -4.8543 -0.6283 4.9352 H 0 0 0 0 0 0 -2.4604 -1.1006 2.8057 H 0 0 0 0 0 0 -4.1392 -1.5414 2.5305 H 0 0 0 0 0 0 -3.4790 -3.8888 2.0977 H 0 0 0 0 0 0 -1.7921 -3.5098 2.3544 H 0 0 0 0 0 0 -1.8318 -5.2697 -4.3154 H 0 0 0 0 0 0 -1.5610 -7.7487 -4.4699 H 0 0 0 0 0 0 -1.6285 -9.1654 -2.4541 H 0 0 0 0 0 0 -1.9654 -8.1756 -0.1899 H 0 0 0 0 0 0 -1.0129 -1.4743 1.0815 H 0 0 0 0 0 0 0.5866 -0.4253 -2.6950 H 0 0 0 0 0 0 2.8254 0.4752 -1.9113 H 0 0 0 0 0 0 1.7674 1.8174 -2.2983 H 0 0 0 0 0 0 1.3922 1.5844 1.6961 H 0 0 0 0 0 0 -0.6933 0.6492 1.0553 H 0 0 0 0 0 0 -2.2837 -5.2954 0.0806 N 0 3 0 0 0 0 -2.3497 -5.5652 1.0543 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 8 1 0 0 0 7 43 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 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03867604 > 5_R_16_7_4_6 > -5.2121 > 7.23142e-05 > 1 > 5_R_16_7_4_6 > 5_R_16_7_4_6 > ZINC03867604-1597 $$$$ ZINC03867702 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4416 9.7295 0.7266 C 0 0 0 0 0 0 4.8387 9.4339 0.1797 C 0 0 0 0 0 0 5.1006 8.1893 -0.4561 C 0 0 0 0 0 0 6.3845 7.9343 -0.9934 C 0 0 0 0 0 0 7.3955 8.9053 -0.9226 C 0 0 0 0 0 0 7.1412 10.1321 -0.2890 C 0 0 0 0 0 0 5.8786 10.4051 0.2804 C 0 0 0 0 0 0 5.6946 11.6979 0.9688 N 0 3 0 0 0 0 6.1726 12.6956 0.4393 O 0 0 0 0 0 0 5.1087 11.7089 2.0466 O 0 5 0 0 0 0 4.0758 7.2008 -0.4843 N 0 0 0 0 0 0 3.8774 6.2159 -1.3769 C 0 0 0 0 0 0 4.5772 6.0165 -2.3668 O 0 0 0 0 0 0 2.6722 5.3138 -1.1349 C 0 0 0 0 0 0 3.0993 3.8480 -0.9467 C 0 0 0 0 0 0 1.9090 2.9281 -0.8031 C 0 0 0 0 0 0 1.5432 2.5010 0.3671 N 0 0 0 0 0 0 1.6137 3.0085 -2.8763 H 0 0 0 0 0 0 0.4158 1.6706 0.4359 C 0 0 0 0 0 0 -0.0075 1.2092 1.4951 O 0 0 0 0 0 0 -0.3142 1.3348 -0.8535 C 0 0 0 0 0 0 -1.4609 0.5112 -0.8700 C 0 0 0 0 0 0 -2.1060 0.2258 -2.0904 C 0 0 0 0 0 0 -1.6097 0.7603 -3.2965 C 0 0 0 0 0 0 -0.4661 1.5831 -3.2900 C 0 0 0 0 0 0 0.1771 1.8674 -2.0685 C 0 0 0 0 0 0 1.2693 2.6447 -2.0002 N 0 0 0 0 0 0 3.3867 9.4689 1.7840 H 0 0 0 0 0 0 3.1894 10.7849 0.6226 H 0 0 0 0 0 0 2.6583 9.1900 0.1955 H 0 0 0 0 0 0 6.6177 6.9894 -1.4630 H 0 0 0 0 0 0 8.3694 8.7020 -1.3442 H 0 0 0 0 0 0 7.9268 10.8717 -0.2239 H 0 0 0 0 0 0 3.3739 7.2831 0.2332 H 0 0 0 0 0 0 2.0090 5.4122 -1.9950 H 0 0 0 0 0 0 2.1065 5.6516 -0.2654 H 0 0 0 0 0 0 3.7307 3.7575 -0.0609 H 0 0 0 0 0 0 3.7132 3.5140 -1.7852 H 0 0 0 0 0 0 -1.8478 0.0964 0.0500 H 0 0 0 0 0 0 -2.9832 -0.4054 -2.1002 H 0 0 0 0 0 0 -2.1082 0.5373 -4.2287 H 0 0 0 0 0 0 -0.0968 1.9852 -4.2221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 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 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867702 > -5.85232 > 9.71959e-05 > 1 > ZINC03867702-1598 $$$$ ZINC03867713 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.1847 2.7372 8.7336 C 0 0 0 0 0 0 -0.7416 4.0125 8.5167 C 0 0 0 0 0 0 -1.4164 4.2922 7.3124 C 0 0 0 0 0 0 -1.5349 3.2966 6.3203 C 0 0 0 0 0 0 -0.9741 2.0211 6.5396 C 0 0 0 0 0 0 -0.3010 1.7413 7.7446 C 0 0 0 0 0 0 -2.2518 3.5863 5.0103 C 0 0 0 0 0 0 -1.3541 3.6046 3.8479 N 0 0 0 0 0 0 -1.4529 2.5573 2.8917 C 0 0 0 0 0 0 -0.5544 2.5037 1.8832 C 0 0 0 0 0 0 0.5142 3.4910 1.7352 C 0 0 0 0 0 0 1.3320 3.4660 0.8196 O 0 0 0 0 0 0 0.5034 4.4381 2.6904 N 0 0 0 0 0 0 1.2152 5.1463 2.6326 H 0 0 0 0 0 0 -0.3683 4.5523 3.7274 C 0 0 0 0 0 0 -0.2590 5.5079 4.4932 O 0 0 0 0 0 0 -0.8542 1.3779 1.1181 N 0 0 0 0 0 0 -1.9467 0.8300 1.7135 C 0 0 0 0 0 0 -2.3403 1.4937 2.8072 N 0 0 0 0 0 0 -2.6179 -0.3936 1.2950 C 0 0 0 0 0 0 -2.8264 -1.5372 2.0208 C 0 0 0 0 0 0 -3.5453 -2.5332 1.2948 C 0 0 0 0 0 0 -3.8868 -2.1261 0.0307 C 0 0 0 0 0 0 -3.3410 -0.5013 -0.2903 S 0 0 0 0 0 0 -0.1410 0.8785 -0.0519 C 0 0 0 0 0 0 -0.5194 1.6417 -1.3297 C 0 0 0 0 0 0 0.0713 1.0070 -2.4446 O 0 0 0 0 0 0 0.3327 2.5239 9.6577 H 0 0 0 0 0 0 -0.6487 4.7790 9.2723 H 0 0 0 0 0 0 -1.8302 5.2768 7.1478 H 0 0 0 0 0 0 -1.0644 1.2546 5.7827 H 0 0 0 0 0 0 0.1255 0.7627 7.9102 H 0 0 0 0 0 0 -2.7577 4.5508 5.0757 H 0 0 0 0 0 0 -3.0473 2.8512 4.8857 H 0 0 0 0 0 0 -2.4896 -1.6837 3.0368 H 0 0 0 0 0 0 -3.7866 -3.4960 1.7228 H 0 0 0 0 0 0 -4.4314 -2.6722 -0.7267 H 0 0 0 0 0 0 -0.3549 -0.1842 -0.1706 H 0 0 0 0 0 0 0.9322 0.9457 0.1296 H 0 0 0 0 0 0 -1.6013 1.6642 -1.4648 H 0 0 0 0 0 0 -0.1777 2.6762 -1.2769 H 0 0 0 0 0 0 -0.0843 1.5310 -3.2170 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 19 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 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 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03867713 > -13.6182 > 7.43433e-05 > 1 > ZINC03867713-1599 $$$$ ZINC03867713 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -2.8407 0.9081 6.9069 C 0 0 0 0 0 0 -1.4698 1.1075 7.1574 C 0 0 0 0 0 0 -0.8293 2.2706 6.6891 C 0 0 0 0 0 0 -1.5602 3.2351 5.9619 C 0 0 0 0 0 0 -2.9389 3.0410 5.7282 C 0 0 0 0 0 0 -3.5763 1.8769 6.1980 C 0 0 0 0 0 0 -0.8515 4.4412 5.3678 C 0 0 0 0 0 0 -0.6552 4.3982 3.9002 N 0 0 0 0 0 0 -0.6911 3.1832 3.1450 C 0 0 0 0 0 0 -0.4796 3.1833 1.8053 C 0 0 0 0 0 0 -0.2114 4.4722 1.1010 C 0 0 0 0 0 0 -0.0486 4.5402 -0.1109 O 0 0 0 0 0 0 -0.1744 5.5409 1.9148 N 0 0 0 0 0 0 0.0219 6.4265 1.4738 H 0 0 0 0 0 0 -0.3663 5.5718 3.2557 C 0 0 0 0 0 0 -0.2715 6.6375 3.8505 O 0 0 0 0 0 0 -0.5764 1.8929 1.3389 N 0 0 0 0 0 0 -0.8716 1.1327 2.4113 C 0 0 0 0 0 0 -1.0977 -0.3026 2.4123 C 0 0 0 0 0 0 -0.1975 -1.3285 2.2792 C 0 0 0 0 0 0 -0.8180 -2.6122 2.3181 C 0 0 0 0 0 0 -2.1781 -2.5408 2.4767 C 0 0 0 0 0 0 -2.7308 -0.8911 2.5738 S 0 0 0 0 0 0 -0.4115 1.3738 -0.0300 C 0 0 0 0 0 0 -1.7358 1.3163 -0.8033 C 0 0 0 0 0 0 -1.4782 0.7215 -2.0522 O 0 0 0 0 0 0 -3.3350 0.0209 7.2803 H 0 0 0 0 0 0 -0.9150 0.3714 7.7243 H 0 0 0 0 0 0 0.2237 2.4122 6.8943 H 0 0 0 0 0 0 -3.5155 3.7801 5.1882 H 0 0 0 0 0 0 -4.6347 1.7298 6.0284 H 0 0 0 0 0 0 0.1190 4.5727 5.8506 H 0 0 0 0 0 0 -1.4407 5.3182 5.6484 H 0 0 0 0 0 0 0.8693 -1.2103 2.1503 H 0 0 0 0 0 0 -0.2543 -3.5311 2.2242 H 0 0 0 0 0 0 -2.8879 -3.3574 2.5306 H 0 0 0 0 0 0 0.0380 0.3810 0.0242 H 0 0 0 0 0 0 0.3111 1.9979 -0.5577 H 0 0 0 0 0 0 -2.4804 0.7220 -0.2714 H 0 0 0 0 0 0 -2.1463 2.3163 -0.9518 H 0 0 0 0 0 0 -2.2689 0.7119 -2.5743 H 0 0 0 0 0 0 -0.9335 1.8849 3.5171 N 0 3 0 0 0 0 -1.1746 1.5523 4.4482 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 42 2 0 0 0 19 23 1 0 0 0 19 20 2 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 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03867713 > -5.09562 > 0.000118116 > 1 > ZINC03867713-1600 $$$$ ZINC03867736 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.2030 2.9828 0.4156 C 0 0 0 0 0 0 3.1739 2.5714 -0.6530 C 0 0 0 0 0 0 2.2775 1.4784 -0.1382 C 0 0 0 0 0 0 2.6452 0.2014 0.3245 C 0 0 0 0 0 0 1.6233 -0.6669 0.7659 C 0 0 0 0 0 0 0.2711 -0.2513 0.7393 C 0 0 0 0 0 0 -0.0772 1.0348 0.2687 C 0 0 0 0 0 0 0.9522 1.8913 -0.1727 C 0 0 0 0 0 0 0.8702 3.1420 -0.6615 N 0 0 0 0 0 0 2.1455 3.6803 -0.9097 C 0 0 0 0 0 0 2.5268 4.9209 -1.3033 C 0 0 0 0 0 0 1.6792 6.1039 -1.5243 C 0 0 0 0 0 0 0.7873 6.4604 -0.7533 O 0 0 0 0 0 0 2.0257 6.9643 -2.7379 C 0 0 0 0 0 0 0.6319 7.9941 -3.3007 S 0 0 0 0 0 0 1.4534 8.8428 -4.5979 C 0 0 0 0 0 0 0.8466 9.8193 -5.2821 N 0 0 0 0 0 0 -0.0862 10.1658 -5.1459 H 0 0 0 0 0 0 1.7844 10.1914 -6.1544 C 0 0 0 0 0 0 2.9202 9.5094 -6.0511 N 0 0 0 0 0 0 2.7026 8.6132 -5.0187 N 0 0 0 0 0 0 1.5481 11.1992 -7.0628 N 0 0 0 0 0 0 -0.4148 3.7662 -0.9634 C 0 0 0 0 0 0 3.8593 2.1354 -1.9592 C 0 0 0 0 0 0 4.8515 2.1486 0.6832 H 0 0 0 0 0 0 4.8431 3.7946 0.0714 H 0 0 0 0 0 0 3.7057 3.3175 1.3270 H 0 0 0 0 0 0 3.6807 -0.1040 0.3419 H 0 0 0 0 0 0 1.8761 -1.6530 1.1282 H 0 0 0 0 0 0 -0.5025 -0.9217 1.0837 H 0 0 0 0 0 0 -1.1109 1.3431 0.2618 H 0 0 0 0 0 0 3.5806 5.0921 -1.4581 H 0 0 0 0 0 0 2.8658 7.6088 -2.4795 H 0 0 0 0 0 0 2.3468 6.3195 -3.5563 H 0 0 0 0 0 0 2.2838 11.4550 -7.7064 H 0 0 0 0 0 0 0.6834 11.7115 -7.1280 H 0 0 0 0 0 0 -1.2047 3.0311 -1.1098 H 0 0 0 0 0 0 -0.7150 4.4292 -0.1513 H 0 0 0 0 0 0 -0.3642 4.3446 -1.8850 H 0 0 0 0 0 0 3.1221 1.8646 -2.7162 H 0 0 0 0 0 0 4.4794 2.9309 -2.3718 H 0 0 0 0 0 0 4.4998 1.2679 -1.7996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03867736 > -17.0661 > 9.82517e-05 > 1 > ZINC03867736-1601 $$$$ ZINC03867874 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -3.6808 3.1511 3.2928 C 0 0 0 0 0 0 -4.4351 2.6152 4.5157 C 0 0 0 0 0 0 -3.5258 2.0670 5.5096 N 0 0 0 0 0 0 -2.9778 2.6929 6.5805 C 0 0 0 0 0 0 -2.1740 1.9542 7.3424 N 0 0 0 0 0 0 -2.1951 0.7310 6.7029 C 0 0 0 0 0 0 -3.0322 0.7670 5.5512 C 0 0 0 0 0 0 -3.2072 -0.3644 4.7326 C 0 0 0 0 0 0 -2.5410 -1.5625 5.0648 C 0 0 0 0 0 0 -1.7155 -1.6286 6.2168 C 0 0 0 0 0 0 -1.5418 -0.4760 7.0165 C 0 0 0 0 0 0 -0.9856 -2.8896 6.5855 C 0 0 0 0 0 0 0.1088 -2.8435 7.1444 O 0 0 0 0 0 0 -1.6496 -4.0218 6.3166 N 0 0 0 0 0 0 -1.2012 -5.2722 6.6005 N 0 0 0 0 0 0 -1.8693 -6.3012 6.1996 C 0 0 0 0 0 0 -3.0216 -6.2908 5.2698 C 0 0 0 0 0 0 -2.9604 -5.5482 4.0665 C 0 0 0 0 0 0 -4.0426 -5.5406 3.1661 C 0 0 0 0 0 0 -5.1985 -6.2885 3.4569 C 0 0 0 0 0 0 -5.2648 -7.0463 4.6412 C 0 0 0 0 0 0 -4.1816 -7.0591 5.5454 C 0 0 0 0 0 0 -4.2768 -7.8132 6.6834 O 0 0 0 0 0 0 -6.2559 -6.2928 2.5962 O 0 0 0 0 0 0 -3.2593 4.1274 6.8858 C 0 0 0 0 0 0 -3.0994 2.3641 2.8112 H 0 0 0 0 0 0 -2.9929 3.9507 3.5691 H 0 0 0 0 0 0 -4.3739 3.5513 2.5525 H 0 0 0 0 0 0 -5.0390 3.4020 4.9683 H 0 0 0 0 0 0 -5.1317 1.8321 4.2139 H 0 0 0 0 0 0 -3.8341 -0.3029 3.8568 H 0 0 0 0 0 0 -2.6542 -2.4219 4.4190 H 0 0 0 0 0 0 -0.8940 -0.5154 7.8805 H 0 0 0 0 0 0 -2.5715 -3.9596 5.9165 H 0 0 0 0 0 0 -1.5644 -7.2767 6.5804 H 0 0 0 0 0 0 -2.0666 -4.9922 3.8206 H 0 0 0 0 0 0 -3.9700 -4.9662 2.2539 H 0 0 0 0 0 0 -6.1566 -7.6209 4.8441 H 0 0 0 0 0 0 -5.0978 -8.2723 6.7777 H 0 0 0 0 0 0 -6.1221 -5.7920 1.8057 H 0 0 0 0 0 0 -4.3036 4.2525 7.1708 H 0 0 0 0 0 0 -2.6335 4.4678 7.7113 H 0 0 0 0 0 0 -3.0480 4.7488 6.0160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 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 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 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 24 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03867874 > 26.5361 > 6.18121e-05 > 1 > ZINC03867874-1602 $$$$ ZINC03867882 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.9759 1.8142 0.0923 C 0 0 0 0 0 0 2.2186 1.1649 -0.0431 C 0 0 0 0 0 0 2.3939 0.1287 -0.9876 C 0 0 0 0 0 0 1.2986 -0.2365 -1.8024 C 0 0 0 0 0 0 0.0564 0.4130 -1.6694 C 0 0 0 0 0 0 -0.1193 1.4341 -0.7090 C 0 0 0 0 0 0 -1.4100 2.1299 -0.5427 C 0 0 0 0 0 0 -2.5658 1.5677 -0.4361 N 0 0 0 0 0 0 -2.6517 0.2147 -0.3556 N 0 0 0 0 0 0 -3.7968 -0.4806 -0.3069 C 0 0 0 0 0 0 -4.9148 0.0254 -0.3926 O 0 0 0 0 0 0 -3.6241 -1.9715 -0.2331 C 0 0 0 0 0 0 -2.5595 -2.5517 0.4975 C 0 0 0 0 0 0 -2.4168 -3.9520 0.5596 C 0 0 0 0 0 0 -3.3413 -4.7861 -0.0983 C 0 0 0 0 0 0 -4.4122 -4.2174 -0.8141 C 0 0 0 0 0 0 -4.5551 -2.8173 -0.8747 C 0 0 0 0 0 0 -3.2047 -6.1167 -0.0391 N 0 0 0 0 0 0 3.5890 -0.4932 -1.1088 N 0 0 0 0 0 0 3.7623 -1.8884 -1.5191 C 0 0 0 0 0 0 4.5905 -1.9827 -2.8142 C 0 0 0 0 0 0 5.8483 -1.3423 -2.6213 O 0 0 0 0 0 0 5.6937 0.0372 -2.3001 C 0 0 0 0 0 0 4.8775 0.1946 -1.0008 C 0 0 0 0 0 0 0.8662 2.5979 0.8284 H 0 0 0 0 0 0 3.0313 1.4600 0.6036 H 0 0 0 0 0 0 1.4030 -1.0005 -2.5579 H 0 0 0 0 0 0 -0.7580 0.1322 -2.3228 H 0 0 0 0 0 0 -1.3759 3.2190 -0.4955 H 0 0 0 0 0 0 -1.7765 -0.2848 -0.3352 H 0 0 0 0 0 0 -1.8503 -1.9331 1.0273 H 0 0 0 0 0 0 -1.5963 -4.3767 1.1195 H 0 0 0 0 0 0 -5.1329 -4.8435 -1.3196 H 0 0 0 0 0 0 -5.3838 -2.3873 -1.4202 H 0 0 0 0 0 0 -3.9524 -6.7160 -0.3577 H 0 0 0 0 0 0 -2.5626 -6.5350 0.6179 H 0 0 0 0 0 0 4.2827 -2.4195 -0.7209 H 0 0 0 0 0 0 2.8076 -2.3997 -1.6399 H 0 0 0 0 0 0 4.0582 -1.5274 -3.6510 H 0 0 0 0 0 0 4.7618 -3.0271 -3.0754 H 0 0 0 0 0 0 5.2074 0.5594 -3.1257 H 0 0 0 0 0 0 6.6802 0.4852 -2.1797 H 0 0 0 0 0 0 4.7481 1.2574 -0.7964 H 0 0 0 0 0 0 5.4338 -0.2223 -0.1601 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 19 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 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03867882 > 39.6306 > 4.09153e-05 > 1 > ZINC03867882-1603 $$$$ ZINC03867889 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4315 5.4269 0.8144 C 0 0 0 0 0 0 2.6708 6.8082 0.9542 C 0 0 0 0 0 0 3.7305 7.4159 0.2536 C 0 0 0 0 0 0 4.5541 6.6385 -0.5831 C 0 0 0 0 0 0 4.3150 5.2572 -0.7217 C 0 0 0 0 0 0 3.2447 4.6410 -0.0374 C 0 0 0 0 0 0 3.0071 3.1659 -0.1985 C 0 0 0 0 0 0 3.9376 2.3904 -0.4135 O 0 0 0 0 0 0 1.7187 2.8003 -0.1624 N 0 0 0 0 0 0 1.2611 1.5348 -0.3263 N 0 0 0 0 0 0 -0.0064 1.3010 -0.2927 C 0 0 0 0 0 0 -1.0879 2.2605 -0.1716 C 0 0 0 0 0 0 -2.2487 2.0961 0.5389 C 0 0 0 0 0 0 -3.1278 3.2157 0.4503 C 0 0 0 0 0 0 -2.6517 4.2215 -0.3521 C 0 0 0 0 0 0 -1.0899 3.7943 -1.0158 S 0 0 0 0 0 0 -3.2592 5.4516 -0.6224 N 0 0 0 0 0 0 -4.6746 5.4466 -0.9903 C 0 0 0 0 0 0 -5.2881 6.8572 -0.9029 C 0 0 0 0 0 0 -4.5133 7.7758 -1.6654 O 0 0 0 0 0 0 -3.1879 7.8778 -1.1560 C 0 0 0 0 0 0 -2.4756 6.5152 -1.2533 C 0 0 0 0 0 0 3.9567 8.7288 0.3864 N 0 0 0 0 0 0 1.6252 4.9801 1.3770 H 0 0 0 0 0 0 2.0375 7.3924 1.6058 H 0 0 0 0 0 0 5.3741 7.0886 -1.1234 H 0 0 0 0 0 0 4.9548 4.6650 -1.3614 H 0 0 0 0 0 0 1.0146 3.5096 -0.0343 H 0 0 0 0 0 0 -0.3244 0.2589 -0.3409 H 0 0 0 0 0 0 -2.4920 1.2244 1.1291 H 0 0 0 0 0 0 -4.0691 3.2438 0.9788 H 0 0 0 0 0 0 -4.7690 5.0704 -2.0100 H 0 0 0 0 0 0 -5.2396 4.7685 -0.3505 H 0 0 0 0 0 0 -5.3486 7.1885 0.1351 H 0 0 0 0 0 0 -6.3071 6.8459 -1.2900 H 0 0 0 0 0 0 -3.2094 8.2290 -0.1230 H 0 0 0 0 0 0 -2.6425 8.6260 -1.7315 H 0 0 0 0 0 0 -1.4934 6.5929 -0.7853 H 0 0 0 0 0 0 -2.3135 6.2633 -2.3025 H 0 0 0 0 0 0 4.8049 9.1369 0.0208 H 0 0 0 0 0 0 3.4960 9.2576 1.1123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 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 11 12 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 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03867889 > 36.1849 > 0.000112074 > 1 > ZINC03867889-1604 $$$$ ZINC03867986 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.3767 7.8062 4.0458 C 0 0 0 0 0 0 -3.3462 8.4297 3.0628 C 0 0 0 0 0 0 -2.9072 8.8929 1.8067 C 0 0 0 0 0 0 -3.8662 9.4528 0.9191 C 0 0 0 0 0 0 -5.2158 9.5398 1.3455 C 0 0 0 0 0 0 -5.5300 9.0483 2.6312 C 0 0 0 0 0 0 -4.6250 8.5008 3.4643 N 0 0 0 0 0 0 -6.2998 10.1237 0.4378 C 0 0 0 0 0 0 -7.5991 10.1127 0.9899 O 0 0 0 0 0 0 -3.4755 9.9225 -0.4324 C 0 0 0 0 0 0 -2.8981 9.2055 -1.3372 N 0 0 0 0 0 0 -2.6663 7.8869 -1.0935 N 0 0 0 0 0 0 -2.0424 7.0340 -1.9174 C 0 0 0 0 0 0 -1.6349 7.3487 -3.0348 O 0 0 0 0 0 0 -1.8549 5.6079 -1.3789 C 0 0 1 0 0 0 -2.4978 4.9428 -1.9572 H 0 0 0 0 0 0 -0.3894 5.1432 -1.4867 C 0 0 0 0 0 0 -0.2719 3.8044 -1.0131 O 0 0 0 0 0 0 -0.9048 3.5662 0.1848 C 0 0 0 0 0 0 -0.5672 2.4116 0.9167 C 0 0 0 0 0 0 -1.1843 2.1505 2.1558 C 0 0 0 0 0 0 -2.1451 3.0447 2.6667 C 0 0 0 0 0 0 -2.4965 4.1946 1.9335 C 0 0 0 0 0 0 -1.8908 4.4535 0.6889 C 0 0 0 0 0 0 -2.2666 5.5769 -0.0077 O 0 0 0 0 0 0 -1.5768 8.7927 1.4861 O 0 0 0 0 0 0 -1.6116 8.5303 4.3246 H 0 0 0 0 0 0 -2.8830 7.4737 4.9522 H 0 0 0 0 0 0 -1.8850 6.9462 3.5913 H 0 0 0 0 0 0 -6.5389 9.0782 3.0148 H 0 0 0 0 0 0 -6.0462 11.1560 0.1924 H 0 0 0 0 0 0 -6.3256 9.5621 -0.4976 H 0 0 0 0 0 0 -8.2088 10.4742 0.3619 H 0 0 0 0 0 0 -3.7093 10.9580 -0.6809 H 0 0 0 0 0 0 -2.9269 7.5296 -0.1797 H 0 0 0 0 0 0 0.2702 5.7944 -0.9106 H 0 0 0 0 0 0 -0.0478 5.1745 -2.5220 H 0 0 0 0 0 0 0.1755 1.7304 0.5280 H 0 0 0 0 0 0 -0.9167 1.2657 2.7153 H 0 0 0 0 0 0 -2.6164 2.8471 3.6187 H 0 0 0 0 0 0 -3.2388 4.8765 2.3224 H 0 0 0 0 0 0 -1.3419 9.1380 0.6338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC03867986 > 15_R_25_13_17_16 > 14.3105 > 9.31155e-05 > 1 > 15_R_25_13_17_16 > 15_R_25_13_17_16 > ZINC03867986-1605 $$$$ ZINC03867987 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4778 3.6708 0.0327 C 0 0 0 0 0 0 1.1905 2.4615 0.6023 C 0 0 0 0 0 0 1.8702 1.5576 -0.2383 C 0 0 0 0 0 0 2.5295 0.4468 0.3558 C 0 0 0 0 0 0 2.4588 0.2898 1.7636 C 0 0 0 0 0 0 1.7431 1.2609 2.4969 C 0 0 0 0 0 0 1.1311 2.3205 1.9356 N 0 0 0 0 0 0 3.1550 -0.8753 2.4693 C 0 0 0 0 0 0 2.9986 -0.8925 3.8724 O 0 0 0 0 0 0 3.2879 -0.5260 -0.4674 C 0 0 0 0 0 0 4.2633 -0.2405 -1.2627 N 0 0 0 0 0 0 4.6976 1.0459 -1.3553 N 0 0 0 0 0 0 5.7495 1.4654 -2.0718 C 0 0 0 0 0 0 6.4639 0.7092 -2.7290 O 0 0 0 0 0 0 6.0172 2.9771 -2.0391 C 0 0 2 0 0 0 5.7091 3.3901 -3.0008 H 0 0 0 0 0 0 7.5025 3.3004 -1.7846 C 0 0 0 0 0 0 7.7003 4.7116 -1.8219 O 0 0 0 0 0 0 6.7733 5.4387 -1.1112 C 0 0 0 0 0 0 7.0548 6.7826 -0.7991 C 0 0 0 0 0 0 6.1334 7.5475 -0.0574 C 0 0 0 0 0 0 4.9237 6.9693 0.3743 C 0 0 0 0 0 0 4.6306 5.6293 0.0550 C 0 0 0 0 0 0 5.5432 4.8646 -0.6970 C 0 0 0 0 0 0 5.2212 3.5646 -1.0047 O 0 0 0 0 0 0 1.8669 1.7746 -1.5933 O 0 0 0 0 0 0 1.1828 4.2968 -0.5138 H 0 0 0 0 0 0 -0.3038 3.3524 -0.6565 H 0 0 0 0 0 0 0.0199 4.2727 0.8179 H 0 0 0 0 0 0 1.6571 1.2052 3.5717 H 0 0 0 0 0 0 2.7694 -1.8175 2.0773 H 0 0 0 0 0 0 4.2231 -0.8415 2.2475 H 0 0 0 0 0 0 3.4744 -1.6286 4.2310 H 0 0 0 0 0 0 3.0029 -1.5744 -0.3762 H 0 0 0 0 0 0 4.1730 1.7522 -0.8484 H 0 0 0 0 0 0 7.8276 2.9098 -0.8190 H 0 0 0 0 0 0 8.1357 2.8436 -2.5461 H 0 0 0 0 0 0 7.9862 7.2229 -1.1235 H 0 0 0 0 0 0 6.3578 8.5765 0.1840 H 0 0 0 0 0 0 4.2187 7.5538 0.9477 H 0 0 0 0 0 0 3.7003 5.1878 0.3817 H 0 0 0 0 0 0 2.2934 1.1017 -2.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC03867987 > 15_S_25_13_17_16 > 14.4739 > 9.27126e-05 > 1 > 15_S_25_13_17_16 > 15_S_25_13_17_16 > ZINC03867987-1606 $$$$ ZINC03868281 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4393 0.3450 0.2746 C 0 0 0 0 0 0 -0.1644 0.7236 1.6406 C 0 0 1 0 0 0 -1.6440 0.3482 1.7491 C 0 0 0 0 0 0 -2.5140 0.7041 0.9491 O 0 0 0 0 0 0 -1.8126 -0.3888 2.8556 N 0 0 0 0 0 0 -0.6298 -0.6951 3.4192 C 0 0 0 0 0 0 -0.4433 -1.3625 4.4340 O 0 0 0 0 0 0 0.3429 -0.1518 2.6833 N 0 0 0 0 0 0 -3.0336 -0.7785 3.3519 N 0 0 0 0 0 0 -3.6457 -0.0408 4.2214 C 0 0 0 0 0 0 -3.1490 1.2594 4.7015 C 0 0 0 0 0 0 -3.2540 2.4071 3.8862 C 0 0 0 0 0 0 -2.7023 3.6315 4.3089 C 0 0 0 0 0 0 -2.0505 3.7152 5.5545 C 0 0 0 0 0 0 -1.9738 2.5820 6.3859 C 0 0 0 0 0 0 -2.5201 1.3550 5.9602 C 0 0 0 0 0 0 -1.4717 4.8829 5.9516 O 0 0 0 0 0 0 0.0023 2.2188 1.9722 C 0 0 0 0 0 0 -0.5264 3.1995 1.1015 C 0 0 0 0 0 0 -0.4438 4.5700 1.4148 C 0 0 0 0 0 0 0.1795 4.9947 2.6125 C 0 0 0 0 0 0 0.7352 4.0230 3.4648 C 0 0 0 0 0 0 0.6512 2.6529 3.1537 C 0 0 0 0 0 0 0.2646 6.3070 3.0219 O 0 0 0 0 0 0 -0.2008 7.3145 2.1355 C 0 0 0 0 0 0 0.3022 -0.7148 0.0561 H 0 0 0 0 0 0 1.5082 0.5563 0.2451 H 0 0 0 0 0 0 -0.0287 0.9014 -0.5381 H 0 0 0 0 0 0 1.3175 -0.2318 2.9201 H 0 0 0 0 0 0 -4.5882 -0.4008 4.6346 H 0 0 0 0 0 0 -3.7292 2.3428 2.9169 H 0 0 0 0 0 0 -2.7651 4.4926 3.6601 H 0 0 0 0 0 0 -1.4739 2.6481 7.3414 H 0 0 0 0 0 0 -2.4259 0.4813 6.5896 H 0 0 0 0 0 0 -1.3541 5.5037 5.2467 H 0 0 0 0 0 0 -1.0326 2.9020 0.1939 H 0 0 0 0 0 0 -0.8841 5.2736 0.7252 H 0 0 0 0 0 0 1.2124 4.3316 4.3840 H 0 0 0 0 0 0 1.0726 1.9507 3.8572 H 0 0 0 0 0 0 0.3270 7.2816 1.1812 H 0 0 0 0 0 0 -1.2734 7.2252 1.9590 H 0 0 0 0 0 0 -0.0204 8.2943 2.5776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 18 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 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 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 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03868281 > 2_R_8_3_18_1 > 31.359 > 4.55397e-05 > 1 > 2_R_8_3_18_1 > 2_R_8_3_18_1 > ZINC03868281-1607 $$$$ ZINC03868283 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5005 -0.8317 1.8103 C 0 0 0 0 0 0 1.0002 -0.1575 0.5173 C 0 0 1 0 0 0 0.5942 1.3153 0.4381 C 0 0 0 0 0 0 -0.5680 1.7230 0.5123 O 0 0 0 0 0 0 1.6994 2.0492 0.2564 N 0 0 0 0 0 0 2.8081 1.2888 0.3382 C 0 0 0 0 0 0 3.9732 1.6639 0.2212 O 0 0 0 0 0 0 2.4402 0.0271 0.5703 N 0 0 0 0 0 0 1.6912 3.4074 0.0488 N 0 0 0 0 0 0 1.8559 3.8875 -1.1408 C 0 0 0 0 0 0 1.9929 3.0711 -2.3582 C 0 0 0 0 0 0 0.8942 2.3415 -2.8617 C 0 0 0 0 0 0 1.0511 1.5252 -3.9968 C 0 0 0 0 0 0 2.3050 1.4411 -4.6272 C 0 0 0 0 0 0 3.4121 2.1649 -4.1432 C 0 0 0 0 0 0 3.2448 2.9894 -3.0034 C 0 0 0 0 0 0 4.6003 2.0051 -4.8261 O 0 0 0 0 0 0 5.7589 2.6365 -4.2999 C 0 0 0 0 0 0 2.4753 0.6476 -5.7183 O 0 0 0 0 0 0 0.5275 -0.8841 -0.7551 C 0 0 0 0 0 0 -0.8512 -1.1197 -0.9619 C 0 0 0 0 0 0 -1.3123 -1.7583 -2.1289 C 0 0 0 0 0 0 -0.3986 -2.1796 -3.1242 C 0 0 0 0 0 0 0.9744 -1.9505 -2.9193 C 0 0 0 0 0 0 1.4371 -1.3144 -1.7518 C 0 0 0 0 0 0 -0.7600 -2.8049 -4.2970 O 0 0 0 0 0 0 -2.1429 -2.9966 -4.5549 C 0 0 0 0 0 0 -0.5885 -0.8501 1.8602 H 0 0 0 0 0 0 0.8503 -1.8619 1.8768 H 0 0 0 0 0 0 0.8497 -0.3029 2.6983 H 0 0 0 0 0 0 3.0965 -0.7315 0.6498 H 0 0 0 0 0 0 1.9083 4.9703 -1.2571 H 0 0 0 0 0 0 -0.0679 2.3919 -2.3704 H 0 0 0 0 0 0 0.2161 0.9530 -4.3752 H 0 0 0 0 0 0 4.0715 3.5470 -2.5898 H 0 0 0 0 0 0 5.6580 3.7227 -4.3056 H 0 0 0 0 0 0 5.9717 2.2986 -3.2845 H 0 0 0 0 0 0 6.6200 2.3832 -4.9182 H 0 0 0 0 0 0 3.3756 0.7183 -6.0059 H 0 0 0 0 0 0 -1.5744 -0.7913 -0.2291 H 0 0 0 0 0 0 -2.3754 -1.9072 -2.2385 H 0 0 0 0 0 0 1.6807 -2.2583 -3.6769 H 0 0 0 0 0 0 2.5000 -1.1533 -1.6546 H 0 0 0 0 0 0 -2.6017 -3.6437 -3.8062 H 0 0 0 0 0 0 -2.6774 -2.0462 -4.5893 H 0 0 0 0 0 0 -2.2641 -3.4779 -5.5251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868283 > 2_R_8_3_20_1 > 29.4312 > 4.61279e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03868283-1608 $$$$ ZINC03868287 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8589 -0.3186 0.8727 C 0 0 0 0 0 0 0.0942 0.2498 2.0832 C 0 0 1 0 0 0 -1.4042 -0.0575 2.0256 C 0 0 0 0 0 0 -2.1404 0.2236 1.0764 O 0 0 0 0 0 0 -1.7569 -0.6385 3.1797 N 0 0 0 0 0 0 -0.6818 -0.9000 3.9426 C 0 0 0 0 0 0 -0.6909 -1.3963 5.0687 O 0 0 0 0 0 0 0.4108 -0.5010 3.2881 N 0 0 0 0 0 0 -3.0523 -0.8934 3.5576 N 0 0 0 0 0 0 -3.7000 -0.0213 4.2605 C 0 0 0 0 0 0 -3.1490 1.2838 4.6727 C 0 0 0 0 0 0 -3.2784 2.3807 3.7935 C 0 0 0 0 0 0 -2.7268 3.6328 4.1251 C 0 0 0 0 0 0 -2.0552 3.8005 5.3507 C 0 0 0 0 0 0 -1.9399 2.7162 6.2418 C 0 0 0 0 0 0 -2.4639 1.4523 5.9028 C 0 0 0 0 0 0 -2.2559 0.4083 6.7638 O 0 0 0 0 0 0 -1.4885 5.0001 5.6671 O 0 0 0 0 0 0 0.2839 1.7693 2.2503 C 0 0 0 0 0 0 -0.0779 2.6461 1.2014 C 0 0 0 0 0 0 0.0208 4.0424 1.3543 C 0 0 0 0 0 0 0.4946 4.5985 2.5664 C 0 0 0 0 0 0 0.8869 3.7276 3.5995 C 0 0 0 0 0 0 0.7853 2.3318 3.4493 C 0 0 0 0 0 0 0.5827 5.9494 2.8199 O 0 0 0 0 0 0 0.2967 6.8481 1.7580 C 0 0 0 0 0 0 0.7025 -1.3931 0.7684 H 0 0 0 0 0 0 1.9308 -0.1451 0.9682 H 0 0 0 0 0 0 0.5330 0.1433 -0.0597 H 0 0 0 0 0 0 1.3373 -0.5650 3.6763 H 0 0 0 0 0 0 -4.7182 -0.2552 4.5721 H 0 0 0 0 0 0 -3.7807 2.2564 2.8443 H 0 0 0 0 0 0 -2.8156 4.4536 3.4284 H 0 0 0 0 0 0 -1.4148 2.8458 7.1770 H 0 0 0 0 0 0 -2.0090 -0.4060 6.3343 H 0 0 0 0 0 0 -1.3641 5.5723 4.9237 H 0 0 0 0 0 0 -0.4690 2.2505 0.2745 H 0 0 0 0 0 0 -0.2908 4.6648 0.5297 H 0 0 0 0 0 0 1.2477 4.1378 4.5321 H 0 0 0 0 0 0 1.0767 1.7144 4.2856 H 0 0 0 0 0 0 0.9500 6.6750 0.9016 H 0 0 0 0 0 0 -0.7440 6.7713 1.4405 H 0 0 0 0 0 0 0.4628 7.8706 2.0972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03868287 > 2_R_8_3_19_1 > 39.9955 > 4.66542e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03868287-1609 $$$$ ZINC03868288 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.5107 6.4209 0.3387 C 0 0 0 0 0 0 0.8333 5.2455 -0.6052 C 0 0 2 0 0 0 -0.2038 4.1250 -0.4887 C 0 0 0 0 0 0 -1.4169 4.2836 -0.6491 O 0 0 0 0 0 0 0.4167 3.0030 -0.1024 N 0 0 0 0 0 0 1.7345 3.2176 0.0834 C 0 0 0 0 0 0 2.5838 2.3944 0.4151 O 0 0 0 0 0 0 1.9853 4.5136 -0.1115 N 0 0 0 0 0 0 -0.1961 1.7735 -0.0709 N 0 0 0 0 0 0 -0.3880 1.1296 1.0358 C 0 0 0 0 0 0 -0.1637 1.6437 2.4046 C 0 0 0 0 0 0 -0.6896 2.8984 2.7927 C 0 0 0 0 0 0 -0.4817 3.3978 4.0922 C 0 0 0 0 0 0 0.2474 2.6371 5.0246 C 0 0 0 0 0 0 0.7560 1.3768 4.6580 C 0 0 0 0 0 0 0.5468 0.8707 3.3577 C 0 0 0 0 0 0 1.0409 -0.3657 3.0398 O 0 0 0 0 0 0 0.4578 3.1064 6.2877 O 0 0 0 0 0 0 0.9807 5.7027 -2.0669 C 0 0 0 0 0 0 -0.0987 6.3423 -2.7188 C 0 0 0 0 0 0 0.0139 6.7792 -4.0527 C 0 0 0 0 0 0 1.2196 6.5896 -4.7695 C 0 0 0 0 0 0 2.2970 5.9577 -4.1212 C 0 0 0 0 0 0 2.1851 5.5188 -2.7881 C 0 0 0 0 0 0 1.4195 6.9843 -6.0741 O 0 0 0 0 0 0 0.3367 7.5929 -6.7620 C 0 0 0 0 0 0 1.2998 7.1725 0.3136 H 0 0 0 0 0 0 -0.4209 6.9139 0.0591 H 0 0 0 0 0 0 0.3995 6.0881 1.3716 H 0 0 0 0 0 0 2.9081 4.9078 -0.0390 H 0 0 0 0 0 0 -0.7422 0.1011 0.9616 H 0 0 0 0 0 0 -1.2721 3.4801 2.0933 H 0 0 0 0 0 0 -0.8927 4.3597 4.3617 H 0 0 0 0 0 0 1.3029 0.8008 5.3897 H 0 0 0 0 0 0 1.6151 -0.7303 3.6956 H 0 0 0 0 0 0 0.0653 3.9483 6.4612 H 0 0 0 0 0 0 -1.0343 6.4931 -2.1989 H 0 0 0 0 0 0 -0.8429 7.2557 -4.5034 H 0 0 0 0 0 0 3.2220 5.8067 -4.6585 H 0 0 0 0 0 0 3.0419 5.0381 -2.3408 H 0 0 0 0 0 0 -0.5217 6.9228 -6.8267 H 0 0 0 0 0 0 0.0335 8.5247 -6.2828 H 0 0 0 0 0 0 0.6456 7.8314 -7.7796 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03868288 > 2_S_8_3_19_1 > 44.9977 > 6.75462e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03868288-1610 $$$$ ZINC03868295 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.2598 0.1588 -0.2037 C 0 0 0 0 0 0 -0.1888 0.6759 0.7772 C 0 0 2 0 0 0 0.1113 2.1610 0.5557 C 0 0 0 0 0 0 -0.7414 3.0523 0.5865 O 0 0 0 0 0 0 1.4066 2.2966 0.2437 N 0 0 0 0 0 0 2.0225 1.0981 0.2023 C 0 0 0 0 0 0 3.2084 0.8768 -0.0288 O 0 0 0 0 0 0 1.1130 0.1454 0.4162 N 0 0 0 0 0 0 2.0359 3.5148 0.1542 N 0 0 0 0 0 0 2.5428 3.9522 -0.9543 C 0 0 0 0 0 0 2.3948 3.3487 -2.2967 C 0 0 0 0 0 0 1.1303 2.9265 -2.7668 C 0 0 0 0 0 0 0.9960 2.3519 -4.0441 C 0 0 0 0 0 0 2.1225 2.2046 -4.8743 C 0 0 0 0 0 0 3.3936 2.6472 -4.4347 C 0 0 0 0 0 0 3.5157 3.2243 -3.1540 C 0 0 0 0 0 0 4.7592 3.6502 -2.7855 O 0 0 0 0 0 0 4.5509 2.5597 -5.1821 O 0 0 0 0 0 0 4.4709 1.9670 -6.4703 C 0 0 0 0 0 0 -0.5718 0.4091 2.2433 C 0 0 0 0 0 0 -1.7684 0.9478 2.7696 C 0 0 0 0 0 0 -2.1468 0.7102 4.1049 C 0 0 0 0 0 0 -1.3335 -0.0820 4.9501 C 0 0 0 0 0 0 -0.1444 -0.6234 4.4272 C 0 0 0 0 0 0 0.2360 -0.3851 3.0927 C 0 0 0 0 0 0 -1.6244 -0.3669 6.2660 O 0 0 0 0 0 0 -2.7999 0.1973 6.8283 C 0 0 0 0 0 0 -1.4027 -0.9167 -0.0979 H 0 0 0 0 0 0 -2.2246 0.6366 -0.0304 H 0 0 0 0 0 0 -0.9854 0.3585 -1.2405 H 0 0 0 0 0 0 1.3441 -0.8333 0.4437 H 0 0 0 0 0 0 3.1517 4.8552 -0.9012 H 0 0 0 0 0 0 0.2511 3.0570 -2.1529 H 0 0 0 0 0 0 0.0243 2.0306 -4.3907 H 0 0 0 0 0 0 1.9833 1.7603 -5.8478 H 0 0 0 0 0 0 5.3679 3.4236 -3.4760 H 0 0 0 0 0 0 4.1299 0.9323 -6.4129 H 0 0 0 0 0 0 3.8081 2.5307 -7.1283 H 0 0 0 0 0 0 5.4608 1.9620 -6.9266 H 0 0 0 0 0 0 -2.4050 1.5636 2.1498 H 0 0 0 0 0 0 -3.0669 1.1508 4.4564 H 0 0 0 0 0 0 0.4851 -1.2288 5.0630 H 0 0 0 0 0 0 1.1593 -0.8226 2.7445 H 0 0 0 0 0 0 -2.7703 1.2875 6.8030 H 0 0 0 0 0 0 -3.6954 -0.1529 6.3133 H 0 0 0 0 0 0 -2.8805 -0.1058 7.8721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868295 > 2_S_8_3_20_1 > 41.8882 > 5.08379e-05 > 1 > 2_S_8_3_20_1 > 2_S_8_3_20_1 > ZINC03868295-1611 $$$$ ZINC03868297 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6360 -0.3718 0.6780 C 0 0 0 0 0 0 0.0166 0.1959 1.9697 C 0 0 1 0 0 0 -1.5024 0.0154 2.0135 C 0 0 0 0 0 0 -2.2794 0.4038 1.1379 O 0 0 0 0 0 0 -1.8157 -0.6137 3.1538 N 0 0 0 0 0 0 -0.7137 -1.0047 3.8149 C 0 0 0 0 0 0 -0.6825 -1.5774 4.9039 O 0 0 0 0 0 0 0.3580 -0.6428 3.1075 N 0 0 0 0 0 0 -3.0962 -0.8332 3.5947 N 0 0 0 0 0 0 -3.6612 0.0237 4.3815 C 0 0 0 0 0 0 -3.0275 1.2714 4.8458 C 0 0 0 0 0 0 -3.2103 2.4442 4.0836 C 0 0 0 0 0 0 -2.6228 3.6648 4.4689 C 0 0 0 0 0 0 -1.8475 3.7055 5.6530 C 0 0 0 0 0 0 -1.6590 2.5402 6.4190 C 0 0 0 0 0 0 -2.2319 1.3200 6.0171 C 0 0 0 0 0 0 -1.9735 0.2088 6.7710 O 0 0 0 0 0 0 -2.8489 4.7505 3.6524 O 0 0 0 0 0 0 -2.2572 5.9908 4.0104 C 0 0 0 0 0 0 0.3587 1.6811 2.1895 C 0 0 0 0 0 0 0.0198 2.6357 1.2033 C 0 0 0 0 0 0 0.2998 4.0029 1.3884 C 0 0 0 0 0 0 0.9353 4.4509 2.5708 C 0 0 0 0 0 0 1.2782 3.5027 3.5523 C 0 0 0 0 0 0 0.9974 2.1354 3.3692 C 0 0 0 0 0 0 1.2421 5.7672 2.8379 O 0 0 0 0 0 0 0.9261 6.7392 1.8520 C 0 0 0 0 0 0 0.3774 -1.4221 0.5373 H 0 0 0 0 0 0 1.7231 -0.2952 0.6964 H 0 0 0 0 0 0 0.2838 0.1638 -0.2042 H 0 0 0 0 0 0 1.3023 -0.8037 3.4165 H 0 0 0 0 0 0 -4.6750 -0.1788 4.7275 H 0 0 0 0 0 0 -3.7989 2.4102 3.1776 H 0 0 0 0 0 0 -1.3784 4.6160 5.9922 H 0 0 0 0 0 0 -1.0563 2.5795 7.3146 H 0 0 0 0 0 0 -1.8266 -0.5846 6.2627 H 0 0 0 0 0 0 -2.6428 6.3532 4.9642 H 0 0 0 0 0 0 -1.1711 5.9164 4.0668 H 0 0 0 0 0 0 -2.4963 6.7362 3.2521 H 0 0 0 0 0 0 -0.4819 2.3259 0.2974 H 0 0 0 0 0 0 0.0079 4.6883 0.6079 H 0 0 0 0 0 0 1.7601 3.8322 4.4611 H 0 0 0 0 0 0 1.2747 1.4541 4.1592 H 0 0 0 0 0 0 1.4515 6.5433 0.9163 H 0 0 0 0 0 0 -0.1473 6.7805 1.6624 H 0 0 0 0 0 0 1.2361 7.7229 2.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868297 > 2_R_8_3_20_1 > 35.642 > 9.61779e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03868297-1612 $$$$ ZINC03868301 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.8872 -0.3411 0.9828 C 0 0 0 0 0 0 0.1012 0.2649 2.1617 C 0 0 1 0 0 0 -1.3933 -0.0557 2.0922 C 0 0 0 0 0 0 -2.1193 0.1927 1.1264 O 0 0 0 0 0 0 -1.7547 -0.6160 3.2545 N 0 0 0 0 0 0 -0.6886 -0.8444 4.0385 C 0 0 0 0 0 0 -0.7113 -1.3094 5.1778 O 0 0 0 0 0 0 0.4084 -0.4438 3.3938 N 0 0 0 0 0 0 -3.0474 -0.9077 3.6122 N 0 0 0 0 0 0 -3.7622 -0.0219 4.2263 C 0 0 0 0 0 0 -3.2881 1.3276 4.5823 C 0 0 0 0 0 0 -3.5442 2.3929 3.6909 C 0 0 0 0 0 0 -3.0890 3.6950 3.9813 C 0 0 0 0 0 0 -2.3809 3.9442 5.1722 C 0 0 0 0 0 0 -2.1255 2.8850 6.0601 C 0 0 0 0 0 0 -2.5643 1.5809 5.7753 C 0 0 0 0 0 0 -2.2319 0.6026 6.6778 O 0 0 0 0 0 0 -1.4312 3.0755 7.2125 O 0 0 0 0 0 0 0.2785 1.7899 2.2812 C 0 0 0 0 0 0 -0.0092 2.6225 1.1753 C 0 0 0 0 0 0 0.1082 4.0225 1.2696 C 0 0 0 0 0 0 0.5206 4.6274 2.4808 C 0 0 0 0 0 0 0.8166 3.8008 3.5803 C 0 0 0 0 0 0 0.7005 2.4013 3.4872 C 0 0 0 0 0 0 0.6510 5.9858 2.6670 O 0 0 0 0 0 0 0.3459 6.8432 1.5773 C 0 0 0 0 0 0 0.7469 -1.4211 0.9209 H 0 0 0 0 0 0 1.9555 -0.1489 1.0827 H 0 0 0 0 0 0 0.5661 0.0757 0.0279 H 0 0 0 0 0 0 1.3297 -0.4800 3.7980 H 0 0 0 0 0 0 -4.7864 -0.2785 4.4978 H 0 0 0 0 0 0 -4.0768 2.2101 2.7676 H 0 0 0 0 0 0 -3.2755 4.5025 3.2881 H 0 0 0 0 0 0 -2.0236 4.9386 5.3977 H 0 0 0 0 0 0 -2.0239 -0.2382 6.2776 H 0 0 0 0 0 0 -1.4231 2.2307 7.6495 H 0 0 0 0 0 0 -0.3477 2.1912 0.2439 H 0 0 0 0 0 0 -0.1331 4.6107 0.3978 H 0 0 0 0 0 0 1.1256 4.2498 4.5134 H 0 0 0 0 0 0 0.9266 1.8206 4.3688 H 0 0 0 0 0 0 1.0009 6.6540 0.7258 H 0 0 0 0 0 0 -0.6940 6.7365 1.2655 H 0 0 0 0 0 0 0.4935 7.8790 1.8825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03868301 > 2_R_8_3_19_1 > 25.6979 > 4.65501e-05 > 1 > 2_R_8_3_19_1 > 2_R_8_3_19_1 > ZINC03868301-1613 $$$$ ZINC03868302 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.6208 0.0401 -0.3749 C 0 0 0 0 0 0 0.2655 0.7172 0.6891 C 0 0 2 0 0 0 0.4121 2.2200 0.4287 C 0 0 0 0 0 0 -0.5311 3.0093 0.3328 O 0 0 0 0 0 0 1.7116 2.4948 0.2545 N 0 0 0 0 0 0 2.4605 1.3817 0.3165 C 0 0 0 0 0 0 3.6799 1.3178 0.1585 O 0 0 0 0 0 0 1.6550 0.3344 0.4970 N 0 0 0 0 0 0 2.2255 3.7603 0.1258 N 0 0 0 0 0 0 2.4683 4.2544 -1.0430 C 0 0 0 0 0 0 2.2036 3.5645 -2.3160 C 0 0 0 0 0 0 0.9616 3.7760 -2.9544 C 0 0 0 0 0 0 0.6727 3.1491 -4.1835 C 0 0 0 0 0 0 1.6280 2.3087 -4.7866 C 0 0 0 0 0 0 2.8625 2.0943 -4.1494 C 0 0 0 0 0 0 3.1566 2.7052 -2.9187 C 0 0 0 0 0 0 4.3683 2.4077 -2.3496 O 0 0 0 0 0 0 3.8080 1.2820 -4.6898 O 0 0 0 0 0 0 -0.2461 0.4586 2.1167 C 0 0 0 0 0 0 -1.5471 0.8711 2.4859 C 0 0 0 0 0 0 -2.0425 0.6381 3.7833 C 0 0 0 0 0 0 -1.2441 -0.0225 4.7473 C 0 0 0 0 0 0 0.0492 -0.4389 4.3806 C 0 0 0 0 0 0 0.5463 -0.2053 3.0842 C 0 0 0 0 0 0 -1.6453 -0.2926 6.0371 O 0 0 0 0 0 0 -2.9376 0.1368 6.4394 C 0 0 0 0 0 0 -0.6479 -1.0406 -0.2347 H 0 0 0 0 0 0 -1.6483 0.4024 -0.3289 H 0 0 0 0 0 0 -0.2582 0.2362 -1.3852 H 0 0 0 0 0 0 1.9847 -0.6146 0.5601 H 0 0 0 0 0 0 2.8926 5.2570 -1.1016 H 0 0 0 0 0 0 0.2220 4.4198 -2.4979 H 0 0 0 0 0 0 -0.2797 3.3159 -4.6661 H 0 0 0 0 0 0 1.4165 1.8277 -5.7307 H 0 0 0 0 0 0 4.3221 2.2786 -1.4039 H 0 0 0 0 0 0 4.5545 1.3282 -4.1019 H 0 0 0 0 0 0 -2.1769 1.3842 1.7728 H 0 0 0 0 0 0 -3.0401 0.9791 4.0131 H 0 0 0 0 0 0 0.6674 -0.9445 5.1080 H 0 0 0 0 0 0 1.5451 -0.5459 2.8574 H 0 0 0 0 0 0 -3.7186 -0.3398 5.8455 H 0 0 0 0 0 0 -3.1007 -0.1403 7.4808 H 0 0 0 0 0 0 -3.0380 1.2206 6.3672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 19 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 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03868302 > 2_S_8_3_19_1 > 27.4287 > 7.24561e-05 > 1 > 2_S_8_3_19_1 > 2_S_8_3_19_1 > ZINC03868302-1614 $$$$ ZINC03868305 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.0451 -0.6666 1.9047 C 0 0 0 0 0 0 0.7679 -0.1555 0.6996 C 0 0 1 0 0 0 0.5879 1.3468 0.4726 C 0 0 0 0 0 0 -0.5034 1.9021 0.3183 O 0 0 0 0 0 0 1.7990 1.9174 0.4406 N 0 0 0 0 0 0 2.7604 1.0349 0.7711 C 0 0 0 0 0 0 3.9669 1.2505 0.8560 O 0 0 0 0 0 0 2.1863 -0.1460 1.0114 N 0 0 0 0 0 0 2.0206 3.2434 0.1621 N 0 0 0 0 0 0 2.3971 3.6135 -1.0192 C 0 0 0 0 0 0 2.5166 2.7258 -2.1892 C 0 0 0 0 0 0 1.3851 2.0721 -2.7254 C 0 0 0 0 0 0 1.5148 1.2008 -3.8247 C 0 0 0 0 0 0 2.7831 0.9836 -4.4157 C 0 0 0 0 0 0 3.9021 1.6554 -3.8863 C 0 0 0 0 0 0 3.7771 2.5216 -2.7845 C 0 0 0 0 0 0 5.1164 1.4448 -4.4631 O 0 0 0 0 0 0 3.0144 0.1511 -5.4910 O 0 0 0 0 0 0 1.9054 -0.5416 -6.0463 C 0 0 0 0 0 0 0.4395 -0.9104 -0.6020 C 0 0 0 0 0 0 -0.8895 -0.9432 -1.0834 C 0 0 0 0 0 0 -1.2102 -1.5984 -2.2878 C 0 0 0 0 0 0 -0.2024 -2.2457 -3.0417 C 0 0 0 0 0 0 1.1189 -2.2262 -2.5579 C 0 0 0 0 0 0 1.4410 -1.5700 -1.3552 C 0 0 0 0 0 0 -0.4210 -2.8956 -4.2363 O 0 0 0 0 0 0 -1.7505 -2.9551 -4.7317 C 0 0 0 0 0 0 -1.1175 -0.5558 1.7412 H 0 0 0 0 0 0 0.1515 -1.7222 2.0923 H 0 0 0 0 0 0 0.1972 -0.1152 2.8142 H 0 0 0 0 0 0 2.7091 -0.9672 1.2660 H 0 0 0 0 0 0 2.6569 4.6621 -1.1667 H 0 0 0 0 0 0 0.4086 2.2300 -2.2885 H 0 0 0 0 0 0 0.6272 0.7071 -4.1897 H 0 0 0 0 0 0 4.6553 3.0118 -2.3890 H 0 0 0 0 0 0 5.0068 0.8321 -5.1782 H 0 0 0 0 0 0 2.2430 -1.1504 -6.8848 H 0 0 0 0 0 0 1.4486 -1.2117 -5.3183 H 0 0 0 0 0 0 1.1502 0.1492 -6.4237 H 0 0 0 0 0 0 -1.6766 -0.4426 -0.5371 H 0 0 0 0 0 0 -2.2388 -1.5826 -2.6136 H 0 0 0 0 0 0 1.8986 -2.7154 -3.1235 H 0 0 0 0 0 0 2.4732 -1.5759 -1.0385 H 0 0 0 0 0 0 -1.7607 -3.5119 -5.6685 H 0 0 0 0 0 0 -2.4131 -3.4704 -4.0349 H 0 0 0 0 0 0 -2.1442 -1.9586 -4.9363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03868305 > 2_R_8_3_20_1 > 29.561 > 3.90836e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC03868305-1615 $$$$ ZINC03868456 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -11.6491 3.8896 -1.2929 C 0 0 0 0 0 0 -10.2231 4.1515 -1.1603 N 0 0 0 0 0 0 -9.3059 3.1929 -0.9904 C 0 0 0 0 0 0 -9.5918 2.0013 -0.9038 O 0 0 0 0 0 0 -7.8911 3.6715 -0.8322 C 0 0 0 0 0 0 -7.0076 2.9758 0.0192 C 0 0 0 0 0 0 -5.6724 3.3979 0.1713 C 0 0 0 0 0 0 -5.1905 4.5200 -0.5454 C 0 0 0 0 0 0 -6.0737 5.2101 -1.4034 C 0 0 0 0 0 0 -7.4095 4.7880 -1.5526 C 0 0 0 0 0 0 -3.8625 5.0226 -0.4457 N 0 0 0 0 0 0 -2.7625 4.4550 0.0791 C 0 0 0 0 0 0 -2.7394 3.3517 0.6172 O 0 0 0 0 0 0 -1.6216 5.3483 -0.0502 C 0 0 0 0 0 0 -0.3285 4.9599 -0.1302 C 0 0 0 0 0 0 0.2678 3.6118 -0.2179 C 0 0 0 0 0 0 -0.3082 2.5680 -0.9753 C 0 0 0 0 0 0 0.2965 1.2982 -1.0197 C 0 0 0 0 0 0 1.4870 1.0595 -0.3078 C 0 0 0 0 0 0 2.0835 2.0894 0.4548 C 0 0 0 0 0 0 1.4627 3.3600 0.4887 C 0 0 0 0 0 0 3.3330 1.8442 1.2031 N 0 3 0 0 0 0 3.8299 0.7234 1.1512 O 0 0 0 0 0 0 3.8216 2.7745 1.8373 O 0 5 0 0 0 0 -12.0335 3.3919 -0.4010 H 0 0 0 0 0 0 -12.1979 4.8212 -1.4295 H 0 0 0 0 0 0 -11.8447 3.2460 -2.1521 H 0 0 0 0 0 0 -9.9044 5.1068 -1.1578 H 0 0 0 0 0 0 -7.3579 2.1099 0.5642 H 0 0 0 0 0 0 -5.0430 2.8398 0.8478 H 0 0 0 0 0 0 -5.7320 6.0659 -1.9672 H 0 0 0 0 0 0 -8.0550 5.3199 -2.2360 H 0 0 0 0 0 0 -3.7071 5.9144 -0.8836 H 0 0 0 0 0 0 -1.8085 6.4120 -0.0471 H 0 0 0 0 0 0 0.3983 5.7580 -0.1733 H 0 0 0 0 0 0 -1.2218 2.7307 -1.5282 H 0 0 0 0 0 0 -0.1579 0.5058 -1.5968 H 0 0 0 0 0 0 1.9416 0.0799 -0.3457 H 0 0 0 0 0 0 1.9079 4.1511 1.0748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03868456 > 10.7086 > 0.000124008 > 1 > ZINC03868456-1616 $$$$ ZINC03868476 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 1.8626 2.2346 -4.0484 C 0 0 0 0 0 0 1.1272 3.2610 -4.6879 C 0 0 0 0 0 0 1.0742 4.5569 -4.1309 C 0 0 0 0 0 0 1.7737 4.7809 -2.9326 C 0 0 0 0 0 0 2.5029 3.7856 -2.2904 C 0 0 0 0 0 0 2.5564 2.4876 -2.8433 C 0 0 0 0 0 0 3.0968 4.3861 -1.0712 C 0 0 0 0 0 0 3.8435 3.8915 -0.1589 N 0 0 0 0 0 0 4.2532 2.5640 -0.2050 C 0 0 0 0 0 0 3.5101 1.5713 0.4662 C 0 0 0 0 0 0 3.9190 0.2242 0.4181 C 0 0 0 0 0 0 5.0889 -0.1432 -0.2876 C 0 0 0 0 0 0 5.8321 0.8559 -0.9528 C 0 0 0 0 0 0 5.4254 2.2035 -0.9016 C 0 0 0 0 0 0 5.5291 -1.5763 -0.3679 C 0 0 0 0 0 0 6.1090 -2.0112 -1.3607 O 0 0 0 0 0 0 5.2977 -2.3096 0.7237 N 0 0 0 0 0 0 5.6445 -3.7109 0.8897 C 0 0 0 0 0 0 4.5344 -4.3990 1.6901 C 0 0 1 0 0 0 3.5999 -4.3917 1.1249 H 0 0 0 0 0 0 4.8589 -5.8229 2.1385 C 0 0 0 0 0 0 4.0948 -5.9763 3.4482 C 0 0 0 0 0 0 3.5562 -4.5741 3.7426 C 0 0 0 0 0 0 4.3287 -3.7158 2.9168 O 0 0 0 0 0 0 2.6133 5.8241 -1.1040 C 0 0 0 0 0 0 2.8585 6.7013 -0.2776 O 0 0 0 0 0 0 1.8632 5.9676 -2.2037 N 0 0 0 0 0 0 1.8960 1.2462 -4.4849 H 0 0 0 0 0 0 0.6028 3.0503 -5.6091 H 0 0 0 0 0 0 0.5138 5.3442 -4.6143 H 0 0 0 0 0 0 3.1112 1.6918 -2.3703 H 0 0 0 0 0 0 2.6187 1.8425 1.0135 H 0 0 0 0 0 0 3.3216 -0.5218 0.9216 H 0 0 0 0 0 0 6.7238 0.5861 -1.5013 H 0 0 0 0 0 0 6.0111 2.9585 -1.4060 H 0 0 0 0 0 0 4.8566 -1.8671 1.5161 H 0 0 0 0 0 0 5.7763 -4.2097 -0.0725 H 0 0 0 0 0 0 6.5971 -3.7701 1.4173 H 0 0 0 0 0 0 4.5747 -6.5645 1.3912 H 0 0 0 0 0 0 5.9279 -5.9309 2.3268 H 0 0 0 0 0 0 3.2830 -6.7003 3.3704 H 0 0 0 0 0 0 4.7652 -6.3098 4.2412 H 0 0 0 0 0 0 2.5056 -4.4973 3.4575 H 0 0 0 0 0 0 3.6435 -4.3013 4.7947 H 0 0 0 0 0 0 1.4156 6.8288 -2.4715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03868476 > 19_R_24_18_21_20 > 37.7617 > 7.8371e-05 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC03868476-1617 $$$$ ZINC03868477 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -6.3604 1.3443 4.2708 C 0 0 0 0 0 0 -7.5808 1.4781 4.9749 C 0 0 0 0 0 0 -7.6092 2.0848 6.2492 C 0 0 0 0 0 0 -6.3913 2.5424 6.7810 C 0 0 0 0 0 0 -5.1821 2.4188 6.1049 C 0 0 0 0 0 0 -5.1500 1.8142 4.8294 C 0 0 0 0 0 0 -4.1285 3.0073 6.9671 C 0 0 0 0 0 0 -2.8675 3.1344 6.7994 N 0 0 0 0 0 0 -2.2446 2.6714 5.6462 C 0 0 0 0 0 0 -1.7801 1.3417 5.5724 C 0 0 0 0 0 0 -1.1575 0.8737 4.3989 C 0 0 0 0 0 0 -0.9673 1.7349 3.2968 C 0 0 0 0 0 0 -1.4275 3.0700 3.3774 C 0 0 0 0 0 0 -2.0534 3.5371 4.5497 C 0 0 0 0 0 0 -0.3171 1.2152 2.0482 C 0 0 0 0 0 0 -0.4734 0.0519 1.6825 O 0 0 0 0 0 0 0.4677 2.0855 1.4068 N 0 0 0 0 0 0 1.1298 1.8267 0.1375 C 0 0 0 0 0 0 0.1995 2.2114 -1.0196 C 0 0 2 0 0 0 -0.7291 1.6378 -0.9739 H 0 0 0 0 0 0 0.8232 2.0763 -2.4066 C 0 0 0 0 0 0 0.0935 3.1269 -3.2341 C 0 0 0 0 0 0 -0.6770 3.9548 -2.2019 C 0 0 0 0 0 0 -0.1042 3.5959 -0.9532 O 0 0 0 0 0 0 -4.8863 3.4752 8.1957 C 0 0 0 0 0 0 -4.4122 4.0338 9.1835 O 0 0 0 0 0 0 -6.1763 3.1693 8.0090 N 0 0 0 0 0 0 -6.3512 0.8776 3.2958 H 0 0 0 0 0 0 -8.4971 1.1130 4.5332 H 0 0 0 0 0 0 -8.5381 2.1901 6.7910 H 0 0 0 0 0 0 -4.2295 1.7035 4.2768 H 0 0 0 0 0 0 -1.9084 0.6745 6.4126 H 0 0 0 0 0 0 -0.8179 -0.1513 4.3443 H 0 0 0 0 0 0 -1.3147 3.7429 2.5395 H 0 0 0 0 0 0 -2.3963 4.5604 4.6036 H 0 0 0 0 0 0 0.5307 3.0196 1.7783 H 0 0 0 0 0 0 1.4238 0.7781 0.0597 H 0 0 0 0 0 0 2.0472 2.4144 0.0985 H 0 0 0 0 0 0 1.8866 2.3162 -2.3698 H 0 0 0 0 0 0 0.7204 1.0685 -2.8102 H 0 0 0 0 0 0 0.8051 3.7440 -3.7838 H 0 0 0 0 0 0 -0.5878 2.6765 -3.9569 H 0 0 0 0 0 0 -0.6008 5.0277 -2.3805 H 0 0 0 0 0 0 -1.7342 3.6842 -2.2029 H 0 0 0 0 0 0 -6.9044 3.3693 8.6750 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 27 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03868477 > 19_S_24_18_21_20 > 37.6067 > 8.56375e-05 > 1 > 19_S_24_18_21_20 > 19_S_24_18_21_20 > ZINC03868477-1618 $$$$ ZINC03868690 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.2872 0.2701 -8.0780 C 0 0 0 0 0 0 3.2594 0.7161 -7.0053 C 0 0 0 0 0 0 4.5849 1.0517 -7.3453 C 0 0 0 0 0 0 5.4856 1.4578 -6.3435 C 0 0 0 0 0 0 5.0640 1.5324 -5.0022 C 0 0 0 0 0 0 3.7362 1.2092 -4.6496 C 0 0 0 0 0 0 2.8387 0.7891 -5.6612 C 0 0 0 0 0 0 3.3899 1.2859 -3.2730 N 0 0 0 0 0 0 2.1759 1.3984 -2.7080 C 0 0 0 0 0 0 1.1190 1.4780 -3.3337 O 0 0 0 0 0 0 2.1614 1.4385 -1.1771 C 0 0 0 0 0 0 0.9218 2.0421 -0.6849 N 0 0 0 0 0 0 0.7865 3.3522 -0.4321 C 0 0 0 0 0 0 1.6407 4.2116 -0.6458 O 0 0 0 0 0 0 -0.5409 3.4689 0.1393 C 0 0 0 0 0 0 -1.2142 4.5749 0.5275 C 0 0 0 0 0 0 -0.7602 5.9754 0.5890 C 0 0 0 0 0 0 -1.6341 6.9886 0.1132 C 0 0 0 0 0 0 -1.2622 8.3520 0.1499 C 0 0 0 0 0 0 -0.0023 8.6716 0.6768 C 0 0 0 0 0 0 0.8513 7.6969 1.1476 C 0 0 0 0 0 0 0.5040 6.3371 1.1205 C 0 0 0 0 0 0 1.9911 8.2739 1.6059 O 0 0 0 0 0 0 1.8354 9.6533 1.3922 C 0 0 0 0 0 0 0.5745 9.8912 0.8206 O 0 0 0 0 0 0 -1.0412 2.1892 0.1902 N 0 0 0 0 0 0 -0.1400 1.3311 -0.2759 C 0 0 0 0 0 0 -0.2655 0.1104 -0.2909 O 0 0 0 0 0 0 2.2794 -0.8176 -8.1500 H 0 0 0 0 0 0 1.2759 0.6063 -7.8463 H 0 0 0 0 0 0 2.5616 0.6784 -9.0510 H 0 0 0 0 0 0 4.9160 0.9965 -8.3726 H 0 0 0 0 0 0 6.5021 1.7133 -6.6050 H 0 0 0 0 0 0 5.7711 1.8484 -4.2494 H 0 0 0 0 0 0 1.8228 0.5109 -5.4229 H 0 0 0 0 0 0 4.1664 1.3199 -2.6337 H 0 0 0 0 0 0 3.0240 1.9977 -0.8110 H 0 0 0 0 0 0 2.2705 0.4197 -0.8018 H 0 0 0 0 0 0 -2.2118 4.4268 0.9135 H 0 0 0 0 0 0 -2.5992 6.7213 -0.2922 H 0 0 0 0 0 0 -1.9218 9.1249 -0.2154 H 0 0 0 0 0 0 1.1935 5.5999 1.5031 H 0 0 0 0 0 0 2.6150 10.0074 0.7166 H 0 0 0 0 0 0 1.9132 10.1826 2.3425 H 0 0 0 0 0 0 -1.9443 1.9429 0.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC03868690 > -10.6863 > 0.000110244 > 1 > ZINC03868690-1619 $$$$ ZINC03868783 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.2586 0.1370 0.3899 C 0 0 0 0 0 0 -1.1536 0.0369 -0.6629 C 0 0 0 0 0 0 -1.2686 1.1496 -1.5371 O 0 0 0 0 0 0 -0.3664 1.2567 -2.5765 C 0 0 0 0 0 0 0.6829 0.3395 -2.8334 C 0 0 0 0 0 0 1.5600 0.5269 -3.9239 C 0 0 0 0 0 0 1.3849 1.6508 -4.7608 C 0 0 0 0 0 0 0.3467 2.5680 -4.5151 C 0 0 0 0 0 0 -0.5203 2.3664 -3.4281 C 0 0 0 0 0 0 -1.5281 3.2443 -3.1741 O 0 0 0 0 0 0 2.6324 -0.4612 -4.1377 C 0 0 0 0 0 0 3.1022 -0.9968 -5.2883 C 0 0 0 0 0 0 2.6160 -0.8476 -6.6487 C 0 0 0 0 0 0 1.6562 -0.2198 -7.0851 O 0 0 0 0 0 0 3.4243 -1.5835 -7.4002 N 0 0 0 0 0 0 4.3827 -2.2478 -6.6438 N 0 0 0 0 0 0 4.2230 -1.9182 -5.3492 C 0 0 0 0 0 0 4.9066 -2.3175 -4.4060 O 0 0 0 0 0 0 5.3471 -3.1030 -7.2525 C 0 0 0 0 0 0 5.8741 -4.2248 -6.5704 C 0 0 0 0 0 0 6.8079 -5.0707 -7.1989 C 0 0 0 0 0 0 7.2242 -4.8102 -8.5192 C 0 0 0 0 0 0 6.7036 -3.6963 -9.2067 C 0 0 0 0 0 0 5.7691 -2.8502 -8.5792 C 0 0 0 0 0 0 8.2334 -5.7178 -9.1917 C 0 0 0 0 0 0 -2.1673 1.0584 0.9654 H 0 0 0 0 0 0 -3.2440 0.1285 -0.0764 H 0 0 0 0 0 0 -2.2104 -0.6996 1.0870 H 0 0 0 0 0 0 -1.2592 -0.8967 -1.2179 H 0 0 0 0 0 0 -0.1787 0.0363 -0.1726 H 0 0 0 0 0 0 0.8313 -0.5238 -2.2039 H 0 0 0 0 0 0 2.0480 1.8256 -5.5947 H 0 0 0 0 0 0 0.2156 3.4245 -5.1596 H 0 0 0 0 0 0 -2.0005 2.9345 -2.4132 H 0 0 0 0 0 0 3.1555 -0.7387 -3.2327 H 0 0 0 0 0 0 3.3778 -1.8151 -8.3789 H 0 0 0 0 0 0 5.5672 -4.4530 -5.5598 H 0 0 0 0 0 0 7.2023 -5.9201 -6.6597 H 0 0 0 0 0 0 7.0227 -3.4835 -10.2171 H 0 0 0 0 0 0 5.3983 -1.9963 -9.1262 H 0 0 0 0 0 0 9.2464 -5.3693 -8.9888 H 0 0 0 0 0 0 8.1425 -6.7407 -8.8249 H 0 0 0 0 0 0 8.0856 -5.7347 -10.2719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03868783 > 6.63203 > 0.000139387 > 1 > ZINC03868783-1620 $$$$ ZINC03869100 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.4576 11.1088 -0.2521 C 0 0 0 0 0 0 -6.3557 9.8845 -0.4490 C 0 0 0 0 0 0 -5.5595 8.7117 -0.4225 O 0 0 0 0 0 0 -6.1484 7.5106 -0.5775 C 0 0 0 0 0 0 -7.3594 7.3613 -0.7441 O 0 0 0 0 0 0 -5.1807 6.3746 -0.5265 C 0 0 0 0 0 0 -5.6585 5.0536 -0.6779 C 0 0 0 0 0 0 -4.7740 3.9585 -0.6347 C 0 0 0 0 0 0 -3.3936 4.1630 -0.4397 C 0 0 0 0 0 0 -2.9085 5.4814 -0.2869 C 0 0 0 0 0 0 -3.7938 6.5770 -0.3302 C 0 0 0 0 0 0 -2.5832 3.0850 -0.4014 N 0 0 0 0 0 0 -1.2630 3.1295 -0.2305 N 0 0 0 0 0 0 -0.5328 2.0631 -0.1415 C 0 0 0 0 0 0 -0.8767 0.6530 -0.0629 C 0 0 0 0 0 0 0.1805 -0.1035 -0.0574 N 0 0 0 0 0 0 1.2416 0.7921 -0.0773 N 0 0 0 0 0 0 0.8725 2.0745 -0.1091 C 0 0 0 0 0 0 2.6307 3.2049 -0.1118 H 0 0 0 0 0 0 -2.2058 0.0098 0.0417 C 0 0 0 0 0 0 -3.1655 0.5009 0.9553 C 0 0 0 0 0 0 -4.4245 -0.1250 1.0388 C 0 0 0 0 0 0 -4.7145 -1.2395 0.2267 C 0 0 0 0 0 0 -3.7454 -1.7390 -0.6662 C 0 0 0 0 0 0 -2.4831 -1.1202 -0.7590 C 0 0 0 0 0 0 -4.9363 11.0639 0.7043 H 0 0 0 0 0 0 -4.7095 11.1783 -1.0421 H 0 0 0 0 0 0 -6.0460 12.0264 -0.2684 H 0 0 0 0 0 0 -6.8825 9.9537 -1.4020 H 0 0 0 0 0 0 -7.1087 9.8396 0.3395 H 0 0 0 0 0 0 -6.7146 4.8754 -0.8291 H 0 0 0 0 0 0 -5.1756 2.9626 -0.7541 H 0 0 0 0 0 0 -1.8576 5.6704 -0.1340 H 0 0 0 0 0 0 -3.3950 7.5741 -0.2102 H 0 0 0 0 0 0 -3.0746 2.2044 -0.5225 H 0 0 0 0 0 0 2.1896 0.4384 -0.0622 H 0 0 0 0 0 0 -2.9520 1.3417 1.6017 H 0 0 0 0 0 0 -5.1684 0.2419 1.7329 H 0 0 0 0 0 0 -5.6809 -1.7204 0.2965 H 0 0 0 0 0 0 -3.9729 -2.6010 -1.2783 H 0 0 0 0 0 0 -1.7491 -1.5149 -1.4478 H 0 0 0 0 0 0 1.6218 3.1928 -0.1284 N 0 3 0 0 0 0 1.1118 4.0700 -0.1738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 42 2 0 0 0 19 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03869100 > 89.7565 > 0.00011769 > 1 > ZINC03869100-1621 $$$$ ZINC03871987 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.3012 12.4731 -1.0616 C 0 0 0 0 0 0 0.7079 11.7348 -0.0034 O 0 0 0 0 0 0 0.8781 10.3658 0.0048 C 0 0 0 0 0 0 1.6240 9.6421 -0.9591 C 0 0 0 0 0 0 1.7414 8.2411 -0.8609 C 0 0 0 0 0 0 1.1269 7.5542 0.2062 C 0 0 0 0 0 0 0.3639 8.2622 1.1543 C 0 0 0 0 0 0 0.2536 9.6606 1.0530 C 0 0 0 0 0 0 -0.4641 10.3628 1.9712 O 0 0 0 0 0 0 1.2173 6.0911 0.2915 C 0 0 0 0 0 0 2.3308 5.3465 0.5499 C 0 0 0 0 0 0 2.2671 3.9011 0.4452 C 0 0 0 0 0 0 1.1138 3.2746 0.1109 C 0 0 0 0 0 0 0.9571 1.8154 -0.0116 C 0 0 0 0 0 0 -0.2433 1.2676 -0.3538 C 0 0 0 0 0 0 -1.4280 2.1328 -0.5940 C 0 0 0 0 0 0 -2.5311 1.6661 -0.8770 O 0 0 0 0 0 0 -1.2448 3.5871 -0.4742 C 0 0 0 0 0 0 -0.0521 4.1136 -0.1426 C 0 0 0 0 0 0 0.0341 5.4811 -0.0575 O 0 0 0 0 0 0 -0.4897 -0.0847 -0.4600 O 0 0 0 0 0 0 -0.0013 -0.9215 0.5809 C 0 0 0 0 0 0 2.0266 1.0259 0.1719 O 0 0 0 0 0 0 3.4040 3.2373 0.7019 O 0 0 0 0 0 0 3.5753 5.8157 0.9310 O 0 0 0 0 0 0 3.6960 7.0868 1.5581 C 0 0 0 0 0 0 2.3871 12.3692 -1.0606 H 0 0 0 0 0 0 0.9092 12.1649 -2.0319 H 0 0 0 0 0 0 1.0720 13.5313 -0.9355 H 0 0 0 0 0 0 2.1119 10.1367 -1.7845 H 0 0 0 0 0 0 2.3046 7.6933 -1.6030 H 0 0 0 0 0 0 -0.1317 7.7383 1.9587 H 0 0 0 0 0 0 -0.4426 11.2799 1.7319 H 0 0 0 0 0 0 -2.0988 4.2199 -0.6612 H 0 0 0 0 0 0 0.9886 -1.3098 0.3410 H 0 0 0 0 0 0 0.0366 -0.4121 1.5453 H 0 0 0 0 0 0 -0.6664 -1.7780 0.6893 H 0 0 0 0 0 0 2.7520 1.6097 0.3711 H 0 0 0 0 0 0 4.0447 3.9081 0.9091 H 0 0 0 0 0 0 3.7599 7.8950 0.8314 H 0 0 0 0 0 0 2.8898 7.2821 2.2664 H 0 0 0 0 0 0 4.6256 7.1060 2.1265 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 20 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 24 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03871987 > 30.4184 > 7.5786e-05 > 1 > ZINC03871987-1622 $$$$ ZINC03872756 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 3.1017 0.4038 3.8623 C 0 0 0 0 0 0 1.7440 0.5380 4.1881 C 0 0 0 0 0 0 0.7950 0.9270 3.2230 C 0 0 0 0 0 0 1.2157 1.1972 1.8887 C 0 0 0 0 0 0 2.6042 1.0724 1.5643 C 0 0 0 0 0 0 3.5242 0.6700 2.5520 C 0 0 0 0 0 0 3.2851 1.3944 -0.0433 S 0 0 0 0 0 0 3.9022 3.0289 0.1915 C 0 0 0 0 0 0 3.0429 4.1353 0.0634 C 0 0 0 0 0 0 3.5411 5.4377 0.2589 C 0 0 0 0 0 0 4.9009 5.6497 0.5834 C 0 0 0 0 0 0 5.7538 4.5281 0.7047 C 0 0 0 0 0 0 5.2583 3.2246 0.5089 C 0 0 0 0 0 0 5.3745 6.9034 0.7702 N 0 0 0 0 0 0 6.4288 7.2574 1.7230 C 0 0 0 0 0 0 7.5679 8.0263 1.0285 C 0 0 0 0 0 0 7.0404 9.1830 0.3864 O 0 0 0 0 0 0 6.0817 8.8375 -0.6091 C 0 0 0 0 0 0 4.9024 8.0727 0.0254 C 0 0 0 0 0 0 0.1587 1.5670 1.0126 C 0 0 0 0 0 0 -1.1162 1.6559 1.4155 N 0 0 0 0 0 0 -1.3569 1.3796 2.6810 C 0 0 0 0 0 0 -0.4916 1.0286 3.6055 N 0 0 0 0 0 0 -2.6514 1.4687 3.0813 N 0 0 0 0 0 0 0.3036 1.8587 -0.2849 N 0 0 0 0 0 0 3.8160 0.0992 4.6135 H 0 0 0 0 0 0 1.4035 0.3366 5.1929 H 0 0 0 0 0 0 4.5711 0.5689 2.2995 H 0 0 0 0 0 0 1.9999 3.9916 -0.1760 H 0 0 0 0 0 0 2.8584 6.2695 0.1752 H 0 0 0 0 0 0 6.8023 4.6532 0.9267 H 0 0 0 0 0 0 5.9212 2.3770 0.5968 H 0 0 0 0 0 0 5.9914 7.8874 2.4988 H 0 0 0 0 0 0 6.8241 6.3837 2.2401 H 0 0 0 0 0 0 8.0805 7.3915 0.3038 H 0 0 0 0 0 0 8.3121 8.3377 1.7617 H 0 0 0 0 0 0 6.5542 8.2373 -1.3885 H 0 0 0 0 0 0 5.7230 9.7494 -1.0868 H 0 0 0 0 0 0 4.2087 7.7854 -0.7650 H 0 0 0 0 0 0 4.3554 8.7288 0.7038 H 0 0 0 0 0 0 -3.2877 1.9478 2.4662 H 0 0 0 0 0 0 -2.8244 1.4871 4.0723 H 0 0 0 0 0 0 1.1750 1.6053 -0.7339 H 0 0 0 0 0 0 -0.5247 1.8631 -0.8589 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 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 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03872756 > -83.1822 > 0.000201464 > 1 > ZINC03872756-1623 $$$$ ZINC03872756 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.0217 2.3811 4.1646 C 0 0 0 0 0 0 1.0899 1.3568 4.3920 C 0 0 0 0 0 0 0.3822 0.8041 3.3133 C 0 0 0 0 0 0 0.5853 1.2562 1.9864 C 0 0 0 0 0 0 1.5395 2.3046 1.7561 C 0 0 0 0 0 0 2.2414 2.8476 2.8597 C 0 0 0 0 0 0 1.8724 2.9504 0.1165 S 0 0 0 0 0 0 3.1043 4.1953 0.3303 C 0 0 0 0 0 0 2.7218 5.5264 0.5770 C 0 0 0 0 0 0 3.7067 6.5145 0.7663 C 0 0 0 0 0 0 5.0806 6.1861 0.7071 C 0 0 0 0 0 0 5.4492 4.8456 0.4468 C 0 0 0 0 0 0 4.4672 3.8546 0.2561 C 0 0 0 0 0 0 6.0177 7.1425 0.8962 N 0 0 0 0 0 0 7.3620 6.9000 1.4254 C 0 0 0 0 0 0 8.4339 7.1889 0.3574 C 0 0 0 0 0 0 8.2981 8.5319 -0.0960 O 0 0 0 0 0 0 7.0201 8.7684 -0.6797 C 0 0 0 0 0 0 5.9066 8.4993 0.3534 C 0 0 0 0 0 0 -0.2096 0.5881 1.0195 C 0 0 0 0 0 0 -1.0697 -0.3817 1.3552 N 0 0 0 0 0 0 -1.1945 -0.7393 2.6188 C 0 0 0 0 0 0 -2.0832 -1.7369 2.9010 N 0 0 0 0 0 0 -0.2055 0.8301 -0.2970 N 0 0 0 0 0 0 2.5715 2.8134 4.9902 H 0 0 0 0 0 0 0.9432 1.0193 5.4084 H 0 0 0 0 0 0 2.9690 3.6376 2.7402 H 0 0 0 0 0 0 1.6766 5.7950 0.6247 H 0 0 0 0 0 0 3.3941 7.5273 0.9733 H 0 0 0 0 0 0 6.4884 4.5647 0.3658 H 0 0 0 0 0 0 4.7653 2.8376 0.0475 H 0 0 0 0 0 0 7.5213 7.5600 2.2795 H 0 0 0 0 0 0 7.4707 5.8867 1.8112 H 0 0 0 0 0 0 8.3474 6.4958 -0.4810 H 0 0 0 0 0 0 9.4306 7.0575 0.7790 H 0 0 0 0 0 0 6.8901 8.1374 -1.5605 H 0 0 0 0 0 0 6.9732 9.8026 -1.0215 H 0 0 0 0 0 0 4.9408 8.6660 -0.1232 H 0 0 0 0 0 0 5.9802 9.2175 1.1713 H 0 0 0 0 0 0 -2.6717 -2.0695 2.1513 H 0 0 0 0 0 0 -2.3599 -1.9354 3.8474 H 0 0 0 0 0 0 0.4071 1.5368 -0.6898 H 0 0 0 0 0 0 -0.7835 0.3114 -0.9399 H 0 0 0 0 0 0 -0.4989 -0.1757 3.5972 N 0 3 0 0 0 0 -0.5959 -0.4688 4.5683 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 44 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 27 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 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 14 19 1 0 0 0 14 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 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 2 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC03872756 > -61.9193 > 5.76163e-05 > 1 > ZINC03872756-1624 $$$$ ZINC03873764 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.0911 -0.7352 -0.5044 C 0 0 0 0 0 0 0.5946 -0.4552 -0.4906 C 0 0 0 0 0 0 -0.1901 -1.3842 -0.6582 O 0 0 0 0 0 0 0.2419 0.8285 -0.3039 N 0 0 0 0 0 0 -1.0553 1.4082 -0.2381 C 0 0 0 0 0 0 -1.1452 2.8084 -0.3796 C 0 0 0 0 0 0 -2.3914 3.4603 -0.3114 C 0 0 0 0 0 0 -3.5757 2.7202 -0.0904 C 0 0 0 0 0 0 -3.4845 1.3221 0.0589 C 0 0 0 0 0 0 -2.2395 0.6688 -0.0084 C 0 0 0 0 0 0 -4.8004 3.2827 -0.0180 N 0 0 0 0 0 0 -5.1541 4.6308 -0.0797 C 0 0 0 0 0 0 -6.3982 5.1824 -0.1104 C 0 0 0 0 0 0 -7.6913 4.4515 -0.0915 C 0 0 0 0 0 0 -8.8347 4.9847 -0.1209 N 0 0 0 0 0 0 -8.9309 6.3776 -0.1741 C 0 0 0 0 0 0 -10.0454 6.8985 -0.1827 O 0 0 0 0 0 0 -7.7919 7.1471 -0.2118 N 0 0 0 0 0 0 -6.5175 6.6463 -0.1708 C 0 0 0 0 0 0 -5.5293 7.3912 -0.1870 O 0 0 0 0 0 0 -7.9535 8.6200 -0.2766 C 0 0 0 0 0 0 -8.1068 9.2300 1.1059 C 0 0 0 0 0 0 -7.2378 10.0952 1.6488 C 0 0 0 0 0 0 -7.5871 3.0783 -0.0336 O 0 0 0 0 0 0 2.5491 -0.4250 0.4347 H 0 0 0 0 0 0 2.2753 -1.8022 -0.6346 H 0 0 0 0 0 0 2.5728 -0.2059 -1.3264 H 0 0 0 0 0 0 1.0095 1.4773 -0.2429 H 0 0 0 0 0 0 -0.2588 3.4010 -0.5508 H 0 0 0 0 0 0 -2.4074 4.5308 -0.4386 H 0 0 0 0 0 0 -4.3713 0.7308 0.2325 H 0 0 0 0 0 0 -2.2208 -0.4020 0.1264 H 0 0 0 0 0 0 -5.5780 2.6340 0.0502 H 0 0 0 0 0 0 -4.3004 5.2910 -0.0871 H 0 0 0 0 0 0 -7.1240 9.1003 -0.7991 H 0 0 0 0 0 0 -8.8256 8.8992 -0.8709 H 0 0 0 0 0 0 -8.9841 8.9365 1.6666 H 0 0 0 0 0 0 -7.3993 10.5026 2.6361 H 0 0 0 0 0 0 -6.3511 10.4072 1.1154 H 0 0 0 0 0 0 -8.4859 2.7819 -0.0368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 2 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03873764 > 12.1277 > 0.000146881 > 1 > ZINC03873764-1625 $$$$ ZINC03878226 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 6.5279 9.8036 2.7252 C 0 0 0 0 0 0 5.7762 8.7428 1.9123 C 0 0 0 0 0 0 6.4813 7.3797 1.9270 C 0 0 0 0 0 0 5.7230 6.3258 1.1122 C 0 0 0 0 0 0 6.4091 5.0438 1.1420 N 0 0 0 0 0 0 6.0468 3.8795 0.5584 C 0 0 0 0 0 0 4.8512 3.8476 -0.2014 C 0 0 0 0 0 0 4.4166 2.6627 -0.8206 C 0 0 0 0 0 0 5.1829 1.4954 -0.6879 C 0 0 0 0 0 0 6.3742 1.5050 0.0540 C 0 0 0 0 0 0 6.8249 2.6836 0.6933 C 0 0 0 0 0 0 8.0782 2.6021 1.4851 N 0 3 0 0 0 0 8.4440 1.4921 1.8613 O 0 0 0 0 0 0 8.7068 3.6287 1.7289 O 0 5 0 0 0 0 4.6178 -0.0250 -1.4454 S 0 0 0 0 0 0 5.7260 -0.9873 -1.5196 O 0 0 0 0 0 0 3.7938 0.2968 -2.6184 O 0 0 0 0 0 0 3.5056 -0.6550 -0.2903 N 0 0 0 0 0 0 3.6528 -0.7882 1.0394 C 0 0 0 0 0 0 2.5356 -0.5867 1.8772 C 0 0 0 0 0 0 2.6648 -0.7032 3.2750 C 0 0 0 0 0 0 3.9105 -1.0297 3.8440 C 0 0 0 0 0 0 5.0250 -1.2479 3.0122 C 0 0 0 0 0 0 4.8956 -1.1329 1.6149 C 0 0 0 0 0 0 6.6206 9.5085 3.7710 H 0 0 0 0 0 0 7.5325 9.9645 2.3324 H 0 0 0 0 0 0 6.0044 10.7596 2.6964 H 0 0 0 0 0 0 5.6690 9.0882 0.8831 H 0 0 0 0 0 0 4.7654 8.6363 2.3083 H 0 0 0 0 0 0 6.5866 7.0392 2.9583 H 0 0 0 0 0 0 7.4918 7.4923 1.5308 H 0 0 0 0 0 0 5.6248 6.6585 0.0774 H 0 0 0 0 0 0 4.7147 6.2051 1.5118 H 0 0 0 0 0 0 7.3212 5.0484 1.5942 H 0 0 0 0 0 0 4.2438 4.7324 -0.3199 H 0 0 0 0 0 0 3.5021 2.6425 -1.3957 H 0 0 0 0 0 0 6.9412 0.5892 0.1349 H 0 0 0 0 0 0 2.5614 -0.6658 -0.6386 H 0 0 0 0 0 0 1.5723 -0.3321 1.4596 H 0 0 0 0 0 0 1.8069 -0.5426 3.9118 H 0 0 0 0 0 0 4.0099 -1.1210 4.9164 H 0 0 0 0 0 0 5.9800 -1.5112 3.4441 H 0 0 0 0 0 0 5.7584 -1.3274 0.9947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03878226 > 3.26751 > 0.000112429 > 1 > ZINC03878226-1626 $$$$ ZINC03879159 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -9.8608 7.4623 -5.9047 C 0 0 0 0 0 0 -8.7816 6.5576 -5.3075 C 0 0 0 0 0 0 -7.5954 6.7125 -6.0728 O 0 0 0 0 0 0 -6.4839 5.9829 -5.7121 C 0 0 0 0 0 0 -5.3279 6.1539 -6.4984 C 0 0 0 0 0 0 -4.1443 5.4503 -6.2061 C 0 0 0 0 0 0 -4.0986 4.5661 -5.1118 C 0 0 0 0 0 0 -5.2534 4.3809 -4.3234 C 0 0 0 0 0 0 -6.4372 5.0846 -4.6176 C 0 0 0 0 0 0 -2.9597 3.8956 -4.8575 N 0 0 0 0 0 0 -2.3807 3.3821 -3.7498 C 0 0 0 0 0 0 -2.5893 4.0503 -2.5195 C 0 0 0 0 0 0 -2.0267 3.5628 -1.3266 C 0 0 0 0 0 0 -1.2472 2.3961 -1.3615 C 0 0 0 0 0 0 -1.0123 1.7280 -2.5735 C 0 0 0 0 0 0 -1.5625 2.2089 -3.7839 C 0 0 0 0 0 0 -1.2574 1.4655 -5.0284 N 0 3 0 0 0 0 -0.9974 0.2702 -4.9306 O 0 0 0 0 0 0 -1.2389 2.0749 -6.0950 O 0 5 0 0 0 0 -0.5015 1.7665 0.1372 S 0 0 0 0 0 0 -0.9811 0.3980 0.3640 O 0 0 0 0 0 0 -0.6000 2.7935 1.1834 O 0 0 0 0 0 0 1.1530 1.6397 -0.2845 N 0 0 1 0 0 0 1.9347 2.8734 -0.3773 C 0 0 0 0 0 0 -9.5498 8.5069 -5.8821 H 0 0 0 0 0 0 -10.0624 7.1952 -6.9422 H 0 0 0 0 0 0 -10.7942 7.3773 -5.3483 H 0 0 0 0 0 0 -9.1182 5.5200 -5.3319 H 0 0 0 0 0 0 -8.6035 6.8366 -4.2677 H 0 0 0 0 0 0 -5.3521 6.8340 -7.3369 H 0 0 0 0 0 0 -3.2736 5.6042 -6.8266 H 0 0 0 0 0 0 -5.2446 3.6921 -3.4919 H 0 0 0 0 0 0 -7.2967 4.9133 -3.9888 H 0 0 0 0 0 0 -2.4570 3.6594 -5.7092 H 0 0 0 0 0 0 -3.1852 4.9513 -2.4828 H 0 0 0 0 0 0 -2.1895 4.0759 -0.3895 H 0 0 0 0 0 0 -0.3952 0.8410 -2.5640 H 0 0 0 0 0 0 1.5860 0.9567 0.3361 H 0 0 0 0 0 0 2.9520 2.6523 -0.7007 H 0 0 0 0 0 0 1.4821 3.5602 -1.0932 H 0 0 0 0 0 0 1.9773 3.3669 0.5951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03879159 > -3.166 > 0.000106054 > 1 > 23_R_20_24_38 > 23_R_20_24_38 > ZINC03879159-1627 $$$$ ZINC03885399 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.8778 5.3579 -6.9445 C 0 0 0 0 0 0 1.9360 4.4663 -6.6251 O 0 0 0 0 0 0 2.2702 4.3043 -5.2990 C 0 0 0 0 0 0 3.3394 3.4339 -5.0128 C 0 0 0 0 0 0 3.7491 3.2055 -3.6857 C 0 0 0 0 0 0 3.0870 3.8410 -2.6163 C 0 0 0 0 0 0 2.0221 4.7241 -2.8965 C 0 0 0 0 0 0 1.6139 4.9529 -4.2245 C 0 0 0 0 0 0 3.4930 3.5873 -1.3598 N 0 0 0 0 0 0 2.6315 3.7683 0.1246 S 0 0 0 0 0 0 2.3951 5.2146 0.2605 O 0 0 0 0 0 0 3.4362 3.0543 1.1263 O 0 0 0 0 0 0 1.0599 2.9184 -0.1408 C 0 0 0 0 0 0 -0.1022 3.6848 0.0858 C 0 0 0 0 0 0 -1.3758 3.1275 -0.1203 C 0 0 0 0 0 0 -1.4947 1.7962 -0.5561 C 0 0 0 0 0 0 -0.3401 1.0261 -0.7850 C 0 0 0 0 0 0 0.9489 1.5693 -0.5848 C 0 0 0 0 0 0 2.0129 0.7718 -0.8293 N 0 0 0 0 0 0 2.6629 0.0071 0.2292 C 0 0 0 0 0 0 3.5855 -0.9886 -0.4700 C 0 0 0 0 0 0 2.8743 -1.2440 -1.7915 C 0 0 0 0 0 0 2.2387 0.1081 -2.1100 C 0 0 0 0 0 0 -2.4750 3.8618 0.0954 N 0 0 0 0 0 0 -0.0647 5.0327 -6.5019 H 0 0 0 0 0 0 1.1001 6.3743 -6.6168 H 0 0 0 0 0 0 0.7424 5.3829 -8.0257 H 0 0 0 0 0 0 3.8515 2.9380 -5.8240 H 0 0 0 0 0 0 4.5732 2.5326 -3.5002 H 0 0 0 0 0 0 1.5081 5.2440 -2.1021 H 0 0 0 0 0 0 0.7948 5.6351 -4.3899 H 0 0 0 0 0 0 4.2246 2.9032 -1.2650 H 0 0 0 0 0 0 -0.0012 4.7073 0.4175 H 0 0 0 0 0 0 -2.4661 1.3524 -0.7187 H 0 0 0 0 0 0 -0.4505 0.0030 -1.1121 H 0 0 0 0 0 0 3.2186 0.6382 0.9216 H 0 0 0 0 0 0 1.9027 -0.5217 0.8066 H 0 0 0 0 0 0 3.7508 -1.8951 0.1129 H 0 0 0 0 0 0 4.5552 -0.5241 -0.6542 H 0 0 0 0 0 0 2.0945 -1.9937 -1.6510 H 0 0 0 0 0 0 3.5424 -1.5953 -2.5784 H 0 0 0 0 0 0 1.3256 -0.0069 -2.6959 H 0 0 0 0 0 0 2.9257 0.7159 -2.6985 H 0 0 0 0 0 0 -2.4213 4.7883 0.4966 H 0 0 0 0 0 0 -3.3997 3.4577 0.0435 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 24 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 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 M END > ZINC03885399 > 22.1836 > 0.000105875 > 1 > ZINC03885399-1628 $$$$ ZINC03885399 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 0.1577 5.3161 -6.8996 C 0 0 0 0 0 0 0.4783 5.9028 -5.6439 O 0 0 0 0 0 0 1.3834 5.2464 -4.8459 C 0 0 0 0 0 0 2.0760 6.0178 -3.8925 C 0 0 0 0 0 0 2.9937 5.4174 -3.0112 C 0 0 0 0 0 0 3.2049 4.0255 -3.0595 C 0 0 0 0 0 0 2.5350 3.2474 -4.0246 C 0 0 0 0 0 0 1.6292 3.8541 -4.9163 C 0 0 0 0 0 0 3.9852 3.4320 -2.1459 N 0 0 0 0 0 0 3.5578 3.1864 -0.5015 S 0 0 0 0 0 0 3.7244 4.4804 0.1648 O 0 0 0 0 0 0 4.2768 1.9761 -0.0790 O 0 0 0 0 0 0 1.8093 2.8101 -0.5820 C 0 0 0 0 0 0 0.9218 3.8996 -0.7210 C 0 0 0 0 0 0 -0.4565 3.6587 -0.8614 C 0 0 0 0 0 0 -0.9577 2.3375 -0.8417 C 0 0 0 0 0 0 -0.0706 1.2469 -0.6803 C 0 0 0 0 0 0 1.3208 1.4779 -0.5474 C 0 0 0 0 0 0 2.0928 -0.5306 0.8425 C 0 0 0 0 0 0 2.5384 -1.9420 0.4613 C 0 0 0 0 0 0 2.1725 -2.0345 -1.0157 C 0 0 0 0 0 0 2.4090 -0.6146 -1.5396 C 0 0 0 0 0 0 1.0548 5.0360 -7.4544 H 0 0 0 0 0 0 -0.4791 4.4392 -6.7800 H 0 0 0 0 0 0 -0.3898 6.0385 -7.5055 H 0 0 0 0 0 0 1.9127 7.0864 -3.8524 H 0 0 0 0 0 0 3.5150 6.0337 -2.2897 H 0 0 0 0 0 0 2.7143 2.1843 -4.0970 H 0 0 0 0 0 0 1.1306 3.2365 -5.6492 H 0 0 0 0 0 0 4.9372 3.7808 -2.1856 H 0 0 0 0 0 0 1.3222 4.9048 -0.7416 H 0 0 0 0 0 0 -2.0174 2.1424 -0.9495 H 0 0 0 0 0 0 -0.4701 0.2406 -0.6656 H 0 0 0 0 0 0 2.6680 -0.1380 1.6833 H 0 0 0 0 0 0 1.0437 -0.5482 1.1417 H 0 0 0 0 0 0 2.0644 -2.7173 1.0666 H 0 0 0 0 0 0 3.6187 -2.0444 0.5855 H 0 0 0 0 0 0 1.1201 -2.3055 -1.1201 H 0 0 0 0 0 0 2.7576 -2.7866 -1.5490 H 0 0 0 0 0 0 1.7257 -0.3688 -2.3542 H 0 0 0 0 0 0 3.4243 -0.5256 -1.9316 H 0 0 0 0 0 0 -1.2758 5.5174 -0.3277 H 0 0 0 0 0 0 -2.3656 4.5255 -1.0196 H 0 0 0 0 0 0 2.2814 0.2975 -0.3748 N 0 3 0 0 0 0 3.2279 0.6726 -0.2557 H 0 0 0 0 0 0 -1.3981 4.8184 -1.0495 N 0 3 0 0 0 0 -1.2495 5.2743 -1.9417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 46 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 44 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 44 1 0 0 0 42 46 1 0 0 0 43 46 1 0 0 0 44 45 1 0 0 0 46 47 1 0 0 0 M CHG 2 44 1 46 1 M END > ZINC03885399 > 62.6354 > 8.21387e-05 > 1 > ZINC03885399-1629 $$$$ ZINC03885399 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.5743 4.5514 -7.4841 C 0 0 0 0 0 0 0.7126 5.2313 -6.2437 O 0 0 0 0 0 0 1.4996 4.6555 -5.2727 C 0 0 0 0 0 0 1.7633 5.4312 -4.1275 C 0 0 0 0 0 0 2.5465 4.9206 -3.0761 C 0 0 0 0 0 0 3.0719 3.6143 -3.1528 C 0 0 0 0 0 0 2.8339 2.8404 -4.3060 C 0 0 0 0 0 0 2.0482 3.3523 -5.3570 C 0 0 0 0 0 0 3.7928 3.0967 -2.1454 N 0 0 0 0 0 0 3.5055 3.2122 -0.4491 S 0 0 0 0 0 0 3.8056 4.6091 -0.0993 O 0 0 0 0 0 0 4.2586 2.1090 0.1585 O 0 0 0 0 0 0 1.7253 2.9509 -0.2769 C 0 0 0 0 0 0 0.9756 4.1321 -0.0896 C 0 0 0 0 0 0 -0.4089 4.0566 0.1082 C 0 0 0 0 0 0 -1.0760 2.8208 0.1231 C 0 0 0 0 0 0 -0.3316 1.6429 -0.0687 C 0 0 0 0 0 0 1.0680 1.6819 -0.2786 C 0 0 0 0 0 0 1.6867 0.5001 -0.4778 N 0 0 0 0 0 0 1.5455 -0.6713 0.3847 C 0 0 0 0 0 0 2.4470 -1.7509 -0.2100 C 0 0 0 0 0 0 2.4655 -1.4032 -1.6915 C 0 0 0 0 0 0 2.4236 0.1226 -1.6797 C 0 0 0 0 0 0 1.5436 4.3686 -7.9506 H 0 0 0 0 0 0 0.0471 3.6043 -7.3634 H 0 0 0 0 0 0 -0.0087 5.1669 -8.1692 H 0 0 0 0 0 0 1.3758 6.4379 -4.0714 H 0 0 0 0 0 0 2.7638 5.5526 -2.2279 H 0 0 0 0 0 0 3.2410 1.8432 -4.3953 H 0 0 0 0 0 0 1.8817 2.7249 -6.2197 H 0 0 0 0 0 0 4.4311 2.3507 -2.3768 H 0 0 0 0 0 0 1.4776 5.0879 -0.0908 H 0 0 0 0 0 0 -2.1446 2.7514 0.2719 H 0 0 0 0 0 0 -0.8518 0.6951 -0.0744 H 0 0 0 0 0 0 1.8269 -0.4461 1.4148 H 0 0 0 0 0 0 0.5113 -1.0173 0.3866 H 0 0 0 0 0 0 2.0922 -2.7624 -0.0090 H 0 0 0 0 0 0 3.4534 -1.6595 0.2024 H 0 0 0 0 0 0 1.5721 -1.7988 -2.1766 H 0 0 0 0 0 0 3.3371 -1.8011 -2.2128 H 0 0 0 0 0 0 1.9620 0.5175 -2.5856 H 0 0 0 0 0 0 3.4429 0.5017 -1.6208 H 0 0 0 0 0 0 -1.9518 5.1725 0.9632 H 0 0 0 0 0 0 -1.5864 5.6433 -0.5622 H 0 0 0 0 0 0 -1.1940 5.3193 0.3113 N 0 3 0 0 0 0 -0.6081 6.0538 0.6837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 45 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 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 43 45 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03885399 > 14.9662 > 0.000106229 > 1 > ZINC03885399-1630 $$$$ ZINC03885399 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.0055 5.4776 -6.7737 C 0 0 0 0 0 0 0.8804 6.1642 -5.8902 O 0 0 0 0 0 0 1.6334 5.4238 -5.0077 C 0 0 0 0 0 0 2.5263 6.1358 -4.1833 C 0 0 0 0 0 0 3.3349 5.4664 -3.2464 C 0 0 0 0 0 0 3.2502 4.0668 -3.1179 C 0 0 0 0 0 0 2.3688 3.3413 -3.9444 C 0 0 0 0 0 0 1.5628 4.0143 -4.8831 C 0 0 0 0 0 0 3.9997 3.4325 -2.2043 N 0 0 0 0 0 0 3.5555 3.1599 -0.5680 S 0 0 0 0 0 0 3.7561 4.4392 0.1189 O 0 0 0 0 0 0 4.2937 1.9489 -0.1736 O 0 0 0 0 0 0 1.8025 2.7732 -0.6331 C 0 0 0 0 0 0 0.8975 3.8375 -0.8052 C 0 0 0 0 0 0 -0.4822 3.5764 -0.9020 C 0 0 0 0 0 0 -0.9611 2.2532 -0.8162 C 0 0 0 0 0 0 -0.0643 1.1829 -0.6315 C 0 0 0 0 0 0 1.3208 1.4437 -0.5355 C 0 0 0 0 0 0 2.1284 -0.4651 0.9398 C 0 0 0 0 0 0 2.5538 -1.8998 0.6269 C 0 0 0 0 0 0 2.1431 -2.0729 -0.8316 C 0 0 0 0 0 0 2.3715 -0.6864 -1.4424 C 0 0 0 0 0 0 -1.3415 4.5841 -1.0820 N 0 0 0 0 0 0 0.5507 4.7875 -7.4191 H 0 0 0 0 0 0 -0.7651 4.9319 -6.2278 H 0 0 0 0 0 0 -0.4966 6.2011 -7.4161 H 0 0 0 0 0 0 2.5889 7.2110 -4.2741 H 0 0 0 0 0 0 4.0030 6.0432 -2.6215 H 0 0 0 0 0 0 2.3058 2.2664 -3.8735 H 0 0 0 0 0 0 0.8982 3.4297 -5.5006 H 0 0 0 0 0 0 4.9366 3.8126 -2.1956 H 0 0 0 0 0 0 1.2788 4.8473 -0.8764 H 0 0 0 0 0 0 -2.0217 2.0521 -0.8906 H 0 0 0 0 0 0 -0.4556 0.1774 -0.5662 H 0 0 0 0 0 0 2.7299 -0.0249 1.7372 H 0 0 0 0 0 0 1.0885 -0.4543 1.2704 H 0 0 0 0 0 0 2.0919 -2.6342 1.2895 H 0 0 0 0 0 0 3.6366 -2.0018 0.7249 H 0 0 0 0 0 0 1.0852 -2.3365 -0.8886 H 0 0 0 0 0 0 2.7050 -2.8584 -1.3403 H 0 0 0 0 0 0 1.6638 -0.4787 -2.2470 H 0 0 0 0 0 0 3.3740 -0.6232 -1.8699 H 0 0 0 0 0 0 -1.0414 5.5496 -1.1450 H 0 0 0 0 0 0 -2.3428 4.4444 -1.1330 H 0 0 0 0 0 0 2.2845 0.2877 -0.3276 N 0 3 0 0 0 0 3.2268 0.6831 -0.2621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 23 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 45 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 45 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03885399 > 9.55967 > 7.13668e-05 > 1 > ZINC03885399-1631 $$$$ ZINC03885403 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.0864 6.2329 -6.3722 C 0 0 0 0 0 0 1.2508 5.4318 -6.2336 O 0 0 0 0 0 0 1.6984 5.1521 -4.9616 C 0 0 0 0 0 0 2.8686 4.3767 -4.8535 C 0 0 0 0 0 0 3.3976 4.0396 -3.5935 C 0 0 0 0 0 0 2.7571 4.4664 -2.4130 C 0 0 0 0 0 0 1.5919 5.2572 -2.5150 C 0 0 0 0 0 0 1.0638 5.5949 -3.7757 C 0 0 0 0 0 0 3.2780 4.1099 -1.2249 N 0 0 0 0 0 0 2.5315 4.0775 0.3314 S 0 0 0 0 0 0 2.1996 5.4800 0.6301 O 0 0 0 0 0 0 3.4661 3.3407 1.1944 O 0 0 0 0 0 0 1.0116 3.1322 0.0864 C 0 0 0 0 0 0 -0.1907 3.7999 0.3996 C 0 0 0 0 0 0 -1.4304 3.1704 0.1951 C 0 0 0 0 0 0 -1.4748 1.8660 -0.3273 C 0 0 0 0 0 0 -0.2800 1.1933 -0.6408 C 0 0 0 0 0 0 0.9764 1.8085 -0.4393 C 0 0 0 0 0 0 2.0852 1.1015 -0.7560 N 0 0 0 0 0 0 2.2465 0.5162 -2.0879 C 0 0 0 0 0 0 3.7288 0.3686 -2.4689 C 0 0 0 0 0 0 4.5058 -0.4041 -1.3959 C 0 0 0 0 0 0 4.3123 0.2734 -0.0334 C 0 0 0 0 0 0 2.8199 0.4109 0.3051 C 0 0 0 0 0 0 -2.5682 3.8115 0.4921 N 0 0 0 0 0 0 0.2288 7.2222 -5.9351 H 0 0 0 0 0 0 -0.1324 6.3694 -7.4312 H 0 0 0 0 0 0 -0.7820 5.7566 -5.9151 H 0 0 0 0 0 0 3.3670 4.0403 -5.7505 H 0 0 0 0 0 0 4.3014 3.4512 -3.5484 H 0 0 0 0 0 0 1.0892 5.6231 -1.6326 H 0 0 0 0 0 0 0.1705 6.1992 -3.8028 H 0 0 0 0 0 0 4.0563 3.4731 -1.2595 H 0 0 0 0 0 0 -0.1479 4.8048 0.7920 H 0 0 0 0 0 0 -2.4195 1.3684 -0.4917 H 0 0 0 0 0 0 -0.3349 0.1887 -1.0326 H 0 0 0 0 0 0 1.7616 -0.4609 -2.1097 H 0 0 0 0 0 0 1.7387 1.1366 -2.8289 H 0 0 0 0 0 0 4.1729 1.3549 -2.5928 H 0 0 0 0 0 0 3.8174 -0.1331 -3.4330 H 0 0 0 0 0 0 5.5651 -0.4475 -1.6505 H 0 0 0 0 0 0 4.1491 -1.4337 -1.3502 H 0 0 0 0 0 0 4.7769 1.2602 -0.0400 H 0 0 0 0 0 0 4.8181 -0.2970 0.7462 H 0 0 0 0 0 0 2.7025 0.9318 1.2565 H 0 0 0 0 0 0 2.3821 -0.5785 0.4456 H 0 0 0 0 0 0 -2.5622 4.7078 0.9599 H 0 0 0 0 0 0 -3.4640 3.3465 0.4453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 25 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 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03885403 > 12.5785 > 0.000104261 > 1 > ZINC03885403-1632 $$$$ ZINC03885403 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7837 6.1495 -6.2486 C 0 0 0 0 0 0 -0.3979 6.6475 -4.9732 O 0 0 0 0 0 0 0.6386 6.0176 -4.3281 C 0 0 0 0 0 0 1.3327 6.7604 -3.3534 C 0 0 0 0 0 0 2.3848 6.1804 -2.6216 C 0 0 0 0 0 0 2.7343 4.8336 -2.8422 C 0 0 0 0 0 0 2.0623 4.0879 -3.8311 C 0 0 0 0 0 0 1.0198 4.6764 -4.5729 C 0 0 0 0 0 0 3.6568 4.2428 -2.0699 N 0 0 0 0 0 0 3.4377 3.8355 -0.4169 S 0 0 0 0 0 0 3.5429 5.0888 0.3345 O 0 0 0 0 0 0 4.3166 2.6841 -0.1692 O 0 0 0 0 0 0 1.7383 3.2764 -0.3551 C 0 0 0 0 0 0 0.7348 4.2675 -0.2860 C 0 0 0 0 0 0 -0.6187 3.8864 -0.2989 C 0 0 0 0 0 0 -0.9773 2.5207 -0.3599 C 0 0 0 0 0 0 0.0287 1.5266 -0.4099 C 0 0 0 0 0 0 1.3949 1.9004 -0.4077 C 0 0 0 0 0 0 2.6005 0.1382 -1.7778 C 0 0 0 0 0 0 3.8767 -0.7196 -1.8350 C 0 0 0 0 0 0 3.9251 -1.7204 -0.6710 C 0 0 0 0 0 0 3.7553 -0.9905 0.6697 C 0 0 0 0 0 0 2.4809 -0.1281 0.6753 C 0 0 0 0 0 0 -1.3148 5.2010 -6.1634 H 0 0 0 0 0 0 -1.4587 6.8614 -6.7243 H 0 0 0 0 0 0 0.0762 6.0221 -6.9083 H 0 0 0 0 0 0 1.0644 7.7942 -3.1818 H 0 0 0 0 0 0 2.9051 6.7753 -1.8817 H 0 0 0 0 0 0 2.3437 3.0655 -4.0376 H 0 0 0 0 0 0 0.5225 4.0844 -5.3276 H 0 0 0 0 0 0 4.5673 4.6770 -2.1803 H 0 0 0 0 0 0 1.0258 5.3092 -0.2458 H 0 0 0 0 0 0 -2.0169 2.2182 -0.3700 H 0 0 0 0 0 0 -0.2636 0.4850 -0.4548 H 0 0 0 0 0 0 1.7229 -0.4874 -1.9508 H 0 0 0 0 0 0 2.6265 0.8775 -2.5801 H 0 0 0 0 0 0 4.7612 -0.0795 -1.8055 H 0 0 0 0 0 0 3.9269 -1.2561 -2.7848 H 0 0 0 0 0 0 4.8710 -2.2664 -0.6840 H 0 0 0 0 0 0 3.1421 -2.4719 -0.7900 H 0 0 0 0 0 0 4.6314 -0.3675 0.8626 H 0 0 0 0 0 0 3.7204 -1.7175 1.4838 H 0 0 0 0 0 0 2.4209 0.4219 1.6162 H 0 0 0 0 0 0 1.5998 -0.7704 0.6267 H 0 0 0 0 0 0 -1.7003 5.4899 -1.1146 H 0 0 0 0 0 0 -2.6106 4.5430 -0.1496 H 0 0 0 0 0 0 2.4837 0.8264 -0.4654 N 0 3 0 0 0 0 3.3859 1.3006 -0.3628 H 0 0 0 0 0 0 -1.6892 4.9445 -0.2612 N 0 3 0 0 0 0 -1.5494 5.5876 0.5078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 49 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 47 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 47 1 0 0 0 45 49 1 0 0 0 46 49 1 0 0 0 47 48 1 0 0 0 49 50 1 0 0 0 M CHG 2 47 1 49 1 M END > ZINC03885403 > 54.4012 > 6.11242e-05 > 1 > ZINC03885403-1633 $$$$ ZINC03885403 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.1276 6.7978 -6.3257 C 0 0 0 0 0 0 0.6107 5.4788 -6.1127 O 0 0 0 0 0 0 1.2483 5.2064 -4.9241 C 0 0 0 0 0 0 1.9509 3.9891 -4.8406 C 0 0 0 0 0 0 2.6323 3.6283 -3.6633 C 0 0 0 0 0 0 2.6009 4.4738 -2.5369 C 0 0 0 0 0 0 1.9053 5.6987 -2.6159 C 0 0 0 0 0 0 1.2345 6.0652 -3.7986 C 0 0 0 0 0 0 3.2306 4.1037 -1.4090 N 0 0 0 0 0 0 2.5844 4.0760 0.1873 S 0 0 0 0 0 0 2.1778 5.4575 0.4873 O 0 0 0 0 0 0 3.5779 3.3929 1.0236 O 0 0 0 0 0 0 1.0986 3.0702 0.0195 C 0 0 0 0 0 0 -0.1164 3.7407 0.2709 C 0 0 0 0 0 0 -1.3297 3.0579 0.1118 C 0 0 0 0 0 0 -1.3628 1.7138 -0.2989 C 0 0 0 0 0 0 -0.1499 1.0461 -0.5516 C 0 0 0 0 0 0 1.0927 1.7059 -0.3972 C 0 0 0 0 0 0 2.2144 1.0004 -0.6491 N 0 0 0 0 0 0 2.3937 0.2753 -1.9107 C 0 0 0 0 0 0 3.8801 0.1328 -2.2813 C 0 0 0 0 0 0 4.6747 -0.5132 -1.1409 C 0 0 0 0 0 0 4.4628 0.2890 0.1480 C 0 0 0 0 0 0 2.9666 0.4252 0.4712 C 0 0 0 0 0 0 0.9173 7.5395 -6.1963 H 0 0 0 0 0 0 -0.2408 6.8852 -7.3479 H 0 0 0 0 0 0 -0.7010 7.0316 -5.6565 H 0 0 0 0 0 0 1.9785 3.3330 -5.6988 H 0 0 0 0 0 0 3.1721 2.6946 -3.6415 H 0 0 0 0 0 0 1.9011 6.3842 -1.7810 H 0 0 0 0 0 0 0.7239 7.0157 -3.8213 H 0 0 0 0 0 0 3.9104 3.3654 -1.5171 H 0 0 0 0 0 0 -0.1003 4.7762 0.5768 H 0 0 0 0 0 0 -2.2948 1.1802 -0.4241 H 0 0 0 0 0 0 -0.1742 0.0093 -0.8586 H 0 0 0 0 0 0 1.9473 -0.7165 -1.8204 H 0 0 0 0 0 0 1.8629 0.7845 -2.7167 H 0 0 0 0 0 0 4.3080 1.1101 -2.5020 H 0 0 0 0 0 0 3.9835 -0.4609 -3.1906 H 0 0 0 0 0 0 5.7354 -0.5543 -1.3914 H 0 0 0 0 0 0 4.3464 -1.5431 -0.9952 H 0 0 0 0 0 0 4.9110 1.2782 0.0457 H 0 0 0 0 0 0 4.9800 -0.1937 0.9783 H 0 0 0 0 0 0 2.8399 1.0226 1.3751 H 0 0 0 0 0 0 2.5558 -0.5594 0.7009 H 0 0 0 0 0 0 -2.4508 4.6890 0.7788 H 0 0 0 0 0 0 -3.1459 3.9022 -0.4732 H 0 0 0 0 0 0 -2.6199 3.7757 0.3805 N 0 3 0 0 0 0 -3.1921 3.2571 1.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 48 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 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 46 48 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03885403 > 5.70465 > 0.000129698 > 1 > ZINC03885403-1634 $$$$ ZINC03885403 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8885 6.2298 -6.2083 C 0 0 0 0 0 0 -0.0190 6.9341 -5.3335 O 0 0 0 0 0 0 0.8780 6.2118 -4.5801 C 0 0 0 0 0 0 1.7579 6.9482 -3.7633 C 0 0 0 0 0 0 2.7073 6.2979 -2.9537 C 0 0 0 0 0 0 2.7799 4.8917 -2.9469 C 0 0 0 0 0 0 1.9121 4.1433 -3.7673 C 0 0 0 0 0 0 0.9648 4.7977 -4.5786 C 0 0 0 0 0 0 3.6652 4.2716 -2.1528 N 0 0 0 0 0 0 3.3984 3.8517 -0.5096 S 0 0 0 0 0 0 3.5159 5.1019 0.2466 O 0 0 0 0 0 0 4.2955 2.7117 -0.2603 O 0 0 0 0 0 0 1.6997 3.2709 -0.4672 C 0 0 0 0 0 0 0.6720 4.2327 -0.4584 C 0 0 0 0 0 0 -0.6738 3.8205 -0.4619 C 0 0 0 0 0 0 -0.9949 2.4477 -0.4641 C 0 0 0 0 0 0 0.0266 1.4777 -0.4628 C 0 0 0 0 0 0 1.3773 1.8908 -0.4623 C 0 0 0 0 0 0 2.5990 0.0847 -1.7259 C 0 0 0 0 0 0 3.8788 -0.7700 -1.7315 C 0 0 0 0 0 0 3.9302 -1.7002 -0.5099 C 0 0 0 0 0 0 3.7582 -0.8922 0.7854 C 0 0 0 0 0 0 2.4799 -0.0363 0.7404 C 0 0 0 0 0 0 -1.6512 4.7318 -0.4688 N 0 0 0 0 0 0 -1.5501 5.5593 -5.6583 H 0 0 0 0 0 0 -1.5149 6.9435 -6.7435 H 0 0 0 0 0 0 -0.3306 5.6595 -6.9522 H 0 0 0 0 0 0 1.7005 8.0276 -3.7605 H 0 0 0 0 0 0 3.3617 6.8919 -2.3304 H 0 0 0 0 0 0 1.9670 3.0661 -3.7901 H 0 0 0 0 0 0 0.3152 4.1958 -5.1954 H 0 0 0 0 0 0 4.5588 4.7432 -2.1928 H 0 0 0 0 0 0 0.9324 5.2827 -0.4630 H 0 0 0 0 0 0 -2.0295 2.1307 -0.4662 H 0 0 0 0 0 0 -0.2467 0.4321 -0.4629 H 0 0 0 0 0 0 1.7224 -0.5507 -1.8643 H 0 0 0 0 0 0 2.6211 0.7807 -2.5664 H 0 0 0 0 0 0 4.7586 -0.1231 -1.7381 H 0 0 0 0 0 0 3.9315 -1.3593 -2.6489 H 0 0 0 0 0 0 4.8769 -2.2438 -0.4907 H 0 0 0 0 0 0 3.1471 -2.4573 -0.5840 H 0 0 0 0 0 0 4.6298 -0.2523 0.9387 H 0 0 0 0 0 0 3.7263 -1.5674 1.6426 H 0 0 0 0 0 0 2.4160 0.5741 1.6431 H 0 0 0 0 0 0 1.5999 -0.6817 0.7327 H 0 0 0 0 0 0 -1.4659 5.7278 -0.4619 H 0 0 0 0 0 0 -2.6315 4.4803 -0.4474 H 0 0 0 0 0 0 2.4769 0.8442 -0.4560 N 0 3 0 0 0 0 3.3635 1.3500 -0.3817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 24 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 48 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 48 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03885403 > 1.13051 > 3.96013e-05 > 1 > ZINC03885403-1635 $$$$ ZINC03886810 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.9155 11.6167 -4.3713 C 0 0 0 0 0 0 -5.7344 10.5778 -5.3229 O 0 0 0 0 0 0 -5.2321 9.3734 -4.8832 C 0 0 0 0 0 0 -4.9111 9.0869 -3.5381 C 0 0 0 0 0 0 -4.4010 7.8258 -3.1847 C 0 0 0 0 0 0 -4.1879 6.8210 -4.1603 C 0 0 0 0 0 0 -4.5329 7.0938 -5.5185 C 0 0 0 0 0 0 -5.0399 8.3718 -5.8506 C 0 0 0 0 0 0 -4.3770 6.1006 -6.6077 N 0 3 0 0 0 0 -4.2461 6.5190 -7.7534 O 0 0 0 0 0 0 -4.4008 4.9041 -6.3292 O 0 5 0 0 0 0 -3.6761 5.5422 -3.7859 N 0 0 0 0 0 0 -2.8395 5.2237 -2.7835 C 0 0 0 0 0 0 -2.3584 6.0430 -2.0020 O 0 0 0 0 0 0 -2.4603 3.7453 -2.6601 C 0 0 0 0 0 0 -2.6030 3.1917 -1.2190 C 0 0 1 0 0 0 -3.4760 3.6536 -0.7542 H 0 0 0 0 0 0 -2.9217 1.6807 -1.2402 C 0 0 0 0 0 0 -3.8674 1.2506 -1.8931 O 0 0 0 0 0 0 -2.1454 0.8614 -0.5182 N 0 0 0 0 0 0 -1.0463 1.3008 0.2619 C 0 0 0 0 0 0 -0.2828 0.3651 0.9890 C 0 0 0 0 0 0 0.8096 0.8023 1.7643 C 0 0 0 0 0 0 1.1391 2.1718 1.8137 C 0 0 0 0 0 0 0.3777 3.1096 1.0882 C 0 0 0 0 0 0 -0.7145 2.6765 0.3123 C 0 0 0 0 0 0 -1.4525 3.5570 -0.3872 N 0 0 0 0 0 0 -6.6371 11.3332 -3.6040 H 0 0 0 0 0 0 -4.9725 11.8927 -3.8974 H 0 0 0 0 0 0 -6.3021 12.5026 -4.8751 H 0 0 0 0 0 0 -5.0469 9.8158 -2.7537 H 0 0 0 0 0 0 -4.1799 7.6456 -2.1428 H 0 0 0 0 0 0 -5.2963 8.5932 -6.8766 H 0 0 0 0 0 0 -3.9048 4.7840 -4.4182 H 0 0 0 0 0 0 -1.4377 3.6137 -3.0147 H 0 0 0 0 0 0 -3.0862 3.1788 -3.3519 H 0 0 0 0 0 0 -2.3682 -0.1187 -0.5376 H 0 0 0 0 0 0 -0.5268 -0.6866 0.9581 H 0 0 0 0 0 0 1.3960 0.0863 2.3223 H 0 0 0 0 0 0 1.9771 2.5050 2.4087 H 0 0 0 0 0 0 0.6367 4.1574 1.1309 H 0 0 0 0 0 0 -1.2278 4.5427 -0.3448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03886810 > 16_S_27_18_15_17 > 16.421 > 0.000120215 > 1 > 16_S_27_18_15_17 > 16_S_27_18_15_17 > ZINC03886810-1636 $$$$ ZINC03887459 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.5906 1.4678 -1.2664 C 0 0 0 0 0 0 0.1968 0.9884 -1.6568 C 0 0 0 0 0 0 0.0939 0.0161 -2.4031 O 0 0 0 0 0 0 -0.9744 1.7305 -1.1073 C 0 0 0 0 0 0 -0.8218 2.8538 -0.2612 C 0 0 0 0 0 0 -1.9494 3.5321 0.2419 C 0 0 0 0 0 0 -3.2554 3.0961 -0.0857 C 0 0 0 0 0 0 -3.4071 1.9832 -0.9387 C 0 0 0 0 0 0 -2.2794 1.3057 -1.4413 C 0 0 0 0 0 0 -4.4433 3.7332 0.3675 N 0 0 0 0 0 0 -4.6167 4.6137 1.3696 C 0 0 0 0 0 0 -3.7214 5.0185 2.1096 O 0 0 0 0 0 0 -6.0478 5.1083 1.5921 C 0 0 0 0 0 0 -6.1847 6.6460 1.4568 C 0 0 1 0 0 0 -5.5083 6.9875 0.6710 H 0 0 0 0 0 0 -7.5932 7.0317 0.9550 C 0 0 0 0 0 0 -8.0592 6.5156 -0.0564 O 0 0 0 0 0 0 -8.2808 7.9490 1.6486 N 0 0 0 0 0 0 -7.7938 8.5780 2.8222 C 0 0 0 0 0 0 -8.5881 9.5340 3.4874 C 0 0 0 0 0 0 -8.1050 10.1569 4.6554 C 0 0 0 0 0 0 -6.8310 9.8255 5.1588 C 0 0 0 0 0 0 -6.0346 8.8704 4.4963 C 0 0 0 0 0 0 -6.5134 8.2465 3.3284 C 0 0 0 0 0 0 -5.7672 7.3324 2.6826 N 0 0 0 0 0 0 2.3473 0.8334 -1.7274 H 0 0 0 0 0 0 1.7480 2.4915 -1.6041 H 0 0 0 0 0 0 1.7177 1.4240 -0.1852 H 0 0 0 0 0 0 0.1559 3.2183 0.0162 H 0 0 0 0 0 0 -1.7835 4.3917 0.8735 H 0 0 0 0 0 0 -4.3910 1.6317 -1.2136 H 0 0 0 0 0 0 -2.4208 0.4515 -2.0894 H 0 0 0 0 0 0 -5.2870 3.4658 -0.1139 H 0 0 0 0 0 0 -6.7002 4.5954 0.8838 H 0 0 0 0 0 0 -6.3805 4.7863 2.5793 H 0 0 0 0 0 0 -9.1931 8.1965 1.3066 H 0 0 0 0 0 0 -9.5660 9.7948 3.1105 H 0 0 0 0 0 0 -8.7126 10.8899 5.1665 H 0 0 0 0 0 0 -6.4626 10.3039 6.0548 H 0 0 0 0 0 0 -5.0593 8.6217 4.8884 H 0 0 0 0 0 0 -4.8565 7.0836 3.0471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 25 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 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03887459 > 14_S_25_16_13_15 > 9.40792 > 0.000119762 > 1 > 14_S_25_16_13_15 > 14_S_25_16_13_15 > ZINC03887459-1637 $$$$ ZINC03889127 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.2158 2.8858 -1.9638 C 0 0 0 0 0 0 -3.7625 3.2838 -0.6216 C 0 0 0 0 0 0 -3.1632 4.1026 0.3876 C 0 0 0 0 0 0 -4.1448 4.1417 1.3361 C 0 0 0 0 0 0 -5.2123 3.3579 0.9494 N 0 0 0 0 0 0 -4.9658 2.8413 -0.2747 N 0 0 0 0 0 0 -6.4272 3.0806 1.6210 C 0 0 0 0 0 0 -6.4380 2.8354 3.0126 C 0 0 0 0 0 0 -7.6523 2.5699 3.6759 C 0 0 0 0 0 0 -8.8601 2.5431 2.9521 C 0 0 0 0 0 0 -8.8534 2.7741 1.5629 C 0 0 0 0 0 0 -7.6397 3.0386 0.8985 C 0 0 0 0 0 0 -4.1190 4.8408 2.5051 O 0 0 0 0 0 0 -1.8475 4.7735 0.3946 C 0 0 0 0 0 0 -0.7328 4.1465 0.2275 N 0 0 0 0 0 0 -0.7417 2.8204 0.1621 N 0 0 0 0 0 0 0.3771 2.0658 -0.1395 C 0 0 0 0 0 0 1.5530 2.5095 -0.4150 N 0 0 0 0 0 0 2.4103 1.4495 -0.6675 C 0 0 0 0 0 0 3.6011 1.5538 -0.9558 O 0 0 0 0 0 0 1.7638 0.0525 -0.5631 C 0 0 2 0 0 0 1.8003 -0.4145 -1.5475 H 0 0 0 0 0 0 0.0472 0.3189 -0.1265 S 0 0 0 0 0 0 2.4727 -0.8386 0.4683 C 0 0 0 0 0 0 -1.8027 6.2621 0.5696 C 0 0 0 0 0 0 -2.8369 1.8641 -1.9449 H 0 0 0 0 0 0 -3.9849 2.9406 -2.7345 H 0 0 0 0 0 0 -2.3972 3.5371 -2.2712 H 0 0 0 0 0 0 -5.5160 2.8261 3.5763 H 0 0 0 0 0 0 -7.6573 2.3771 4.7393 H 0 0 0 0 0 0 -9.7912 2.3358 3.4604 H 0 0 0 0 0 0 -9.7780 2.7447 1.0045 H 0 0 0 0 0 0 -7.6367 3.2113 -0.1686 H 0 0 0 0 0 0 -4.9993 4.8348 2.8504 H 0 0 0 0 0 0 -1.6088 2.3462 0.3706 H 0 0 0 0 0 0 1.9800 -1.8071 0.5528 H 0 0 0 0 0 0 3.5102 -1.0192 0.1847 H 0 0 0 0 0 0 2.4740 -0.3763 1.4562 H 0 0 0 0 0 0 -0.9348 6.6938 0.0695 H 0 0 0 0 0 0 -2.6945 6.7331 0.1565 H 0 0 0 0 0 0 -1.7443 6.5188 1.6273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03889127 > 21_R_23_19_24_22 > 10.9794 > 9.01585e-05 > 1 > 21_R_23_19_24_22 > 21_R_23_19_24_22 > ZINC03889127-1638 $$$$ ZINC03889415 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.0981 -5.9038 2.3018 C 0 0 0 0 0 0 -2.3237 -4.5609 1.6214 C 0 0 0 0 0 0 -2.3567 -3.5188 2.2680 O 0 0 0 0 0 0 -2.4480 -4.6123 0.2377 N 0 0 0 0 0 0 -2.6765 -3.2735 -0.8038 S 0 0 0 0 0 0 -3.8444 -2.5148 -0.3327 O 0 0 0 0 0 0 -2.6497 -3.8250 -2.1670 O 0 0 0 0 0 0 -1.1862 -2.3072 -0.5591 C 0 0 0 0 0 0 -0.0363 -2.6013 -1.3159 C 0 0 0 0 0 0 1.1349 -1.8410 -1.1285 C 0 0 0 0 0 0 1.1572 -0.7778 -0.2008 C 0 0 0 0 0 0 0.0017 -0.5094 0.5735 C 0 0 0 0 0 0 -1.1723 -1.2644 0.3855 C 0 0 0 0 0 0 2.3424 -0.0529 -0.0465 N 0 0 0 0 0 0 2.3663 1.2233 -0.1321 C 0 0 0 0 0 0 1.2654 2.1569 -0.5182 C 0 0 0 0 0 0 0.6326 2.1168 -1.7986 C 0 0 0 0 0 0 1.0387 1.2202 -2.8215 C 0 0 0 0 0 0 0.3860 1.1935 -4.0682 C 0 0 0 0 0 0 -0.6817 2.0705 -4.3234 C 0 0 0 0 0 0 -1.0892 2.9796 -3.3318 C 0 0 0 0 0 0 -0.4371 3.0098 -2.0813 C 0 0 0 0 0 0 -0.8589 3.9430 -1.1173 C 0 0 0 0 0 0 -0.2174 4.0074 0.1286 C 0 0 0 0 0 0 0.8387 3.1273 0.4288 C 0 0 0 0 0 0 1.4267 3.2287 1.6606 O 0 0 0 0 0 0 -1.1546 -6.3432 1.9792 H 0 0 0 0 0 0 -2.0623 -5.7754 3.3840 H 0 0 0 0 0 0 -2.9098 -6.5925 2.0682 H 0 0 0 0 0 0 -2.2894 -5.4653 -0.2880 H 0 0 0 0 0 0 -0.0600 -3.4030 -2.0389 H 0 0 0 0 0 0 2.0178 -2.0665 -1.7089 H 0 0 0 0 0 0 0.0085 0.2785 1.3131 H 0 0 0 0 0 0 -2.0588 -1.0612 0.9694 H 0 0 0 0 0 0 3.3045 1.7281 0.1120 H 0 0 0 0 0 0 1.8557 0.5311 -2.6700 H 0 0 0 0 0 0 0.7056 0.4961 -4.8290 H 0 0 0 0 0 0 -1.1850 2.0487 -5.2793 H 0 0 0 0 0 0 -1.9064 3.6554 -3.5385 H 0 0 0 0 0 0 -1.6717 4.6212 -1.3329 H 0 0 0 0 0 0 -0.5503 4.7382 0.8507 H 0 0 0 0 0 0 1.0335 3.8771 2.2248 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 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 26 42 1 0 0 0 M END > ZINC03889415 > -3.90851 > 8.43782e-05 > 1 > ZINC03889415-1639 $$$$ ZINC03889477 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 2.9941 3.8633 5.2674 C 0 0 0 0 0 0 2.1413 2.7978 4.5595 C 0 0 0 0 0 0 0.9446 3.3906 3.8104 C 0 0 0 0 0 0 1.0047 4.5379 3.3730 O 0 0 0 0 0 0 -0.1133 2.5748 3.6623 N 0 0 0 0 0 0 -1.3595 2.8342 3.0304 C 0 0 0 0 0 0 -1.8940 4.1340 2.8645 C 0 0 0 0 0 0 -3.1458 4.3165 2.2455 C 0 0 0 0 0 0 -3.8843 3.2045 1.7779 C 0 0 0 0 0 0 -3.3636 1.9077 1.9742 C 0 0 0 0 0 0 -2.1128 1.7239 2.5949 C 0 0 0 0 0 0 -5.2217 3.3796 1.1149 C 0 0 0 0 0 0 -6.0926 2.5154 1.2080 O 0 0 0 0 0 0 -5.3380 4.4876 0.3694 N 0 0 0 0 0 0 -6.4487 4.8480 -0.3225 N 0 0 0 0 0 0 -6.4280 5.9064 -1.0617 C 0 0 0 0 0 0 -5.2436 6.7398 -1.3744 C 0 0 0 0 0 0 -4.0221 6.1381 -1.7617 C 0 0 0 0 0 0 -2.8944 6.9253 -2.0619 C 0 0 0 0 0 0 -2.9799 8.3273 -1.9923 C 0 0 0 0 0 0 -4.1944 8.9402 -1.6324 C 0 0 0 0 0 0 -5.3267 8.1556 -1.3296 C 0 0 0 0 0 0 -6.4904 8.7863 -0.9862 O 0 0 0 0 0 0 2.3964 4.4439 5.9711 H 0 0 0 0 0 0 3.8120 3.4043 5.8224 H 0 0 0 0 0 0 3.4306 4.5601 4.5503 H 0 0 0 0 0 0 1.7878 2.0758 5.2963 H 0 0 0 0 0 0 2.7561 2.2495 3.8454 H 0 0 0 0 0 0 0.0144 1.6357 4.0018 H 0 0 0 0 0 0 -1.3640 5.0063 3.2180 H 0 0 0 0 0 0 -3.5341 5.3200 2.1489 H 0 0 0 0 0 0 -3.9301 1.0481 1.6427 H 0 0 0 0 0 0 -1.7385 0.7191 2.7254 H 0 0 0 0 0 0 -4.5565 5.1211 0.3096 H 0 0 0 0 0 0 -7.3746 6.2333 -1.4937 H 0 0 0 0 0 0 -3.9480 5.0629 -1.8455 H 0 0 0 0 0 0 -1.9663 6.4532 -2.3529 H 0 0 0 0 0 0 -2.1156 8.9335 -2.2241 H 0 0 0 0 0 0 -4.2451 10.0184 -1.5932 H 0 0 0 0 0 0 -6.4313 9.7292 -0.9741 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 M END > ZINC03889477 > 23.9544 > 0.000101427 > 1 > ZINC03889477-1640 $$$$ ZINC03889733 3D Structure written by MMmdl. 45 49 0 0 1 0 999 V2000 1.7359 5.3821 -6.1298 C 0 0 0 0 0 0 0.9726 4.2059 -5.9822 C 0 0 0 0 0 0 1.1508 3.3834 -4.8521 C 0 0 0 0 0 0 2.0968 3.7479 -3.8737 C 0 0 0 0 0 0 2.8618 4.9172 -4.0132 C 0 0 0 0 0 0 2.6813 5.7392 -5.1468 C 0 0 0 0 0 0 3.8591 5.2485 -2.9388 C 0 0 0 0 0 0 4.5811 6.2426 -3.0708 O 0 0 0 0 0 0 3.8986 4.4181 -1.8505 N 0 0 0 0 0 0 3.1551 3.2716 -1.7356 C 0 0 0 0 0 0 3.2129 2.5381 -0.7461 O 0 0 0 0 0 0 2.3034 2.9587 -2.7283 N 0 0 0 0 0 0 1.7600 2.1164 -2.6141 H 0 0 0 0 0 0 4.8259 4.6715 -0.8571 N 0 0 0 0 0 0 4.5700 5.4818 0.1190 C 0 0 0 0 0 0 3.3057 6.2109 0.3161 C 0 0 0 0 0 0 2.1352 5.5693 0.8135 C 0 0 0 0 0 0 0.9430 6.2969 1.0002 C 0 0 0 0 0 0 0.8955 7.6678 0.6991 C 0 0 0 0 0 0 2.0607 8.2918 0.2351 C 0 0 0 0 0 0 3.2929 7.6067 0.0400 C 0 0 0 0 0 0 4.2196 8.6176 -0.4111 C 0 0 0 0 0 0 3.5051 9.7829 -0.4643 C 0 0 0 0 0 0 2.2032 9.6254 -0.0913 O 0 0 0 0 0 0 3.9926 11.1202 -0.9004 C 0 0 0 0 0 0 5.5320 11.1226 -1.0292 C 0 0 0 0 0 0 6.0920 9.7980 -1.6044 C 0 0 0 0 0 0 5.6741 8.5564 -0.7821 C 0 0 0 0 0 0 2.1041 4.2460 1.1537 O 0 0 0 0 0 0 1.5973 6.0112 -6.9978 H 0 0 0 0 0 0 0.2490 3.9349 -6.7374 H 0 0 0 0 0 0 0.5609 2.4842 -4.7458 H 0 0 0 0 0 0 3.2672 6.6409 -5.2617 H 0 0 0 0 0 0 5.3570 5.6628 0.8512 H 0 0 0 0 0 0 0.0634 5.7952 1.3800 H 0 0 0 0 0 0 -0.0094 8.2396 0.8342 H 0 0 0 0 0 0 3.5461 11.3567 -1.8666 H 0 0 0 0 0 0 3.6646 11.8939 -0.2057 H 0 0 0 0 0 0 5.9606 11.2600 -0.0358 H 0 0 0 0 0 0 5.8594 11.9762 -1.6232 H 0 0 0 0 0 0 7.1787 9.8424 -1.6848 H 0 0 0 0 0 0 5.7190 9.6813 -2.6232 H 0 0 0 0 0 0 6.2768 8.5065 0.1253 H 0 0 0 0 0 0 5.9018 7.6529 -1.3472 H 0 0 0 0 0 0 2.7372 3.6750 0.7231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 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 29 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 28 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03889733 > 28.8734 > 6.96381e-05 > 1 > ZINC03889733-1641 $$$$ ZINC03889897 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 5.6991 8.1931 1.8372 C 0 0 0 0 0 0 5.4273 6.8098 1.6681 O 0 0 0 0 0 0 4.1250 6.4260 1.4427 C 0 0 0 0 0 0 3.0311 7.3235 1.3540 C 0 0 0 0 0 0 1.7239 6.8472 1.1199 C 0 0 0 0 0 0 1.4721 5.4670 0.9683 C 0 0 0 0 0 0 2.5895 4.5714 1.0607 C 0 0 0 0 0 0 3.8910 5.0462 1.2935 C 0 0 0 0 0 0 2.0807 3.2876 0.8780 N 0 0 0 0 0 0 2.5764 2.4072 0.8857 H 0 0 0 0 0 0 0.7157 3.3557 0.6813 C 0 0 0 0 0 0 0.3315 4.6407 0.7291 C 0 0 0 0 0 0 -1.0323 4.9293 0.5478 N 0 0 0 0 0 0 -1.3536 5.8842 0.5975 H 0 0 0 0 0 0 -1.9532 3.9548 0.3357 C 0 0 0 0 0 0 -3.1305 4.2881 0.2127 O 0 0 0 0 0 0 -1.5187 2.6357 0.2606 N 0 0 0 0 0 0 -0.2136 2.2519 0.4456 C 0 0 0 0 0 0 0.2147 1.0948 0.3882 O 0 0 0 0 0 0 -2.4499 1.6239 0.1238 N 0 0 0 0 0 0 -3.0702 1.3800 -0.9882 C 0 0 0 0 0 0 -2.8292 2.0147 -2.3029 C 0 0 0 0 0 0 -1.5198 2.1624 -2.8143 C 0 0 0 0 0 0 -1.3023 2.7719 -4.0636 C 0 0 0 0 0 0 -2.3926 3.2292 -4.8263 C 0 0 0 0 0 0 -3.7146 3.0637 -4.3476 C 0 0 0 0 0 0 -3.9206 2.4487 -3.0956 C 0 0 0 0 0 0 -5.2153 2.2971 -2.6901 O 0 0 0 0 0 0 -4.8462 3.4635 -5.0297 O 0 0 0 0 0 0 -4.6774 4.1026 -6.2868 C 0 0 0 0 0 0 6.7659 8.3313 2.0120 H 0 0 0 0 0 0 5.4346 8.7627 0.9453 H 0 0 0 0 0 0 5.1683 8.6009 2.6985 H 0 0 0 0 0 0 3.1689 8.3887 1.4631 H 0 0 0 0 0 0 0.9021 7.5433 1.0559 H 0 0 0 0 0 0 4.7203 4.3592 1.3608 H 0 0 0 0 0 0 -3.8721 0.6419 -0.9567 H 0 0 0 0 0 0 -0.6718 1.7915 -2.2591 H 0 0 0 0 0 0 -0.2956 2.8824 -4.4409 H 0 0 0 0 0 0 -2.1890 3.6918 -5.7797 H 0 0 0 0 0 0 -5.7786 2.7040 -3.3349 H 0 0 0 0 0 0 -5.6548 4.3645 -6.6919 H 0 0 0 0 0 0 -4.1029 5.0251 -6.1916 H 0 0 0 0 0 0 -4.1887 3.4444 -7.0065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC03889897 > 28.8317 > 8.96992e-05 > 1 > ZINC03889897-1642 $$$$ ZINC03889962 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.8383 0.3456 0.7229 C 0 0 0 0 0 0 0.8322 -0.5562 0.2860 O 0 0 0 0 0 0 0.7592 -0.8399 -1.0628 C 0 0 0 0 0 0 1.5960 -0.2680 -2.0534 C 0 0 0 0 0 0 1.4540 -0.6200 -3.4133 C 0 0 0 0 0 0 0.4546 -1.5462 -3.7837 C 0 0 0 0 0 0 -0.3824 -2.1192 -2.8089 C 0 0 0 0 0 0 -0.2262 -1.7639 -1.4584 C 0 0 0 0 0 0 -1.0292 -2.3066 -0.5037 O 0 0 0 0 0 0 2.3399 0.0168 -4.4041 C 0 0 0 0 0 0 3.0187 -0.5230 -5.4412 C 0 0 0 0 0 0 3.1544 -1.9381 -5.7823 C 0 0 0 0 0 0 2.6934 -2.8996 -5.1763 O 0 0 0 0 0 0 3.8918 -2.1167 -6.8775 N 0 0 0 0 0 0 4.4395 -1.0322 -7.5107 C 0 0 0 0 0 0 5.1540 -1.2071 -8.5719 N 0 0 0 0 0 0 5.6818 -0.0565 -9.1528 C 0 0 0 0 0 0 5.0138 0.5580 -10.2335 C 0 0 0 0 0 0 5.5451 1.7172 -10.8312 C 0 0 0 0 0 0 6.7538 2.2627 -10.3558 C 0 0 0 0 0 0 7.4319 1.6451 -9.2888 C 0 0 0 0 0 0 6.9018 0.4853 -8.6921 C 0 0 0 0 0 0 7.2775 3.3851 -10.9241 O 0 0 0 0 0 0 3.9549 0.4398 -6.5855 S 0 0 0 0 0 0 2.8363 -0.0235 0.4826 H 0 0 0 0 0 0 1.7032 1.3356 0.2853 H 0 0 0 0 0 0 1.7795 0.4538 1.8059 H 0 0 0 0 0 0 2.3617 0.4441 -1.7889 H 0 0 0 0 0 0 0.3218 -1.8252 -4.8185 H 0 0 0 0 0 0 -1.1418 -2.8312 -3.0961 H 0 0 0 0 0 0 -0.7652 -1.9581 0.3370 H 0 0 0 0 0 0 2.3830 1.0925 -4.3171 H 0 0 0 0 0 0 4.0598 -3.0488 -7.2172 H 0 0 0 0 0 0 4.0901 0.1412 -10.6081 H 0 0 0 0 0 0 5.0176 2.1756 -11.6542 H 0 0 0 0 0 0 8.3632 2.0590 -8.9307 H 0 0 0 0 0 0 7.4368 0.0148 -7.8801 H 0 0 0 0 0 0 6.7750 3.7134 -11.6531 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 M END > ZINC03889962 > -17.0395 > 8.29426e-05 > 1 > ZINC03889962-1643 $$$$ ZINC03889963 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 7.1574 7.7978 -5.4044 C 0 0 0 0 0 0 5.8670 7.6885 -5.9874 O 0 0 0 0 0 0 5.1423 6.5394 -5.7442 C 0 0 0 0 0 0 5.5883 5.4589 -4.9432 C 0 0 0 0 0 0 4.7802 4.3173 -4.7454 C 0 0 0 0 0 0 3.5088 4.2634 -5.3597 C 0 0 0 0 0 0 3.0562 5.3302 -6.1575 C 0 0 0 0 0 0 3.8718 6.4588 -6.3437 C 0 0 0 0 0 0 3.4472 7.4980 -7.1119 O 0 0 0 0 0 0 5.2948 3.2417 -3.8788 C 0 0 0 0 0 0 4.6056 2.4175 -3.0599 C 0 0 0 0 0 0 5.2572 1.3688 -2.2884 C 0 0 0 0 0 0 6.4551 1.0978 -2.3032 O 0 0 0 0 0 0 4.3966 0.6964 -1.5252 N 0 0 0 0 0 0 3.0705 1.0450 -1.5363 C 0 0 0 0 0 0 2.2348 0.3937 -0.7982 N 0 0 0 0 0 0 0.9063 0.8056 -0.8701 C 0 0 0 0 0 0 0.0397 0.2527 -1.8378 C 0 0 0 0 0 0 -1.3040 0.6675 -1.9047 C 0 0 0 0 0 0 -1.7921 1.6275 -0.9993 C 0 0 0 0 0 0 -0.9366 2.1709 -0.0208 C 0 0 0 0 0 0 0.4078 1.7568 0.0459 C 0 0 0 0 0 0 -3.0946 2.0211 -1.0756 O 0 0 0 0 0 0 2.8792 2.4318 -2.6774 S 0 0 0 0 0 0 7.8214 7.0059 -5.7538 H 0 0 0 0 0 0 7.6027 8.7505 -5.6908 H 0 0 0 0 0 0 7.1061 7.7726 -4.3150 H 0 0 0 0 0 0 6.5537 5.4888 -4.4624 H 0 0 0 0 0 0 2.8738 3.3985 -5.2489 H 0 0 0 0 0 0 2.0861 5.2827 -6.6301 H 0 0 0 0 0 0 4.1274 8.1579 -7.1213 H 0 0 0 0 0 0 6.3611 3.0748 -3.9608 H 0 0 0 0 0 0 4.7243 -0.0579 -0.9456 H 0 0 0 0 0 0 0.4005 -0.4910 -2.5332 H 0 0 0 0 0 0 -1.9629 0.2456 -2.6495 H 0 0 0 0 0 0 -1.2990 2.9030 0.6853 H 0 0 0 0 0 0 1.0560 2.1731 0.8034 H 0 0 0 0 0 0 -3.3403 2.6561 -0.4213 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 M END > ZINC03889963 > -21.7685 > 0.000107481 > 1 > ZINC03889963-1644 $$$$ ZINC03889965 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3854 5.9374 2.3540 C 0 0 0 0 0 0 1.2372 6.6871 1.9830 O 0 0 0 0 0 0 0.2832 6.0548 1.2123 C 0 0 0 0 0 0 0.2622 4.6645 0.9419 C 0 0 0 0 0 0 -0.7415 4.0987 0.1232 C 0 0 0 0 0 0 -1.7464 4.9357 -0.4056 C 0 0 0 0 0 0 -1.7452 6.3157 -0.1306 C 0 0 0 0 0 0 -0.7326 6.8659 0.6733 C 0 0 0 0 0 0 -0.7130 8.1986 0.9447 O 0 0 0 0 0 0 -0.7929 2.6590 -0.1909 C 0 0 0 0 0 0 0.1929 1.7911 -0.5142 C 0 0 0 0 0 0 1.6039 2.0820 -0.7625 C 0 0 0 0 0 0 2.1619 3.1741 -0.7294 O 0 0 0 0 0 0 2.2887 0.9808 -1.0646 N 0 0 0 0 0 0 1.6398 -0.2328 -1.1370 C 0 0 0 0 0 0 2.2326 -1.3474 -1.4296 N 0 0 0 0 0 0 3.6070 -1.3338 -1.6770 C 0 0 0 0 0 0 4.0846 -1.2532 -3.0023 C 0 0 0 0 0 0 5.4693 -1.2370 -3.2587 C 0 0 0 0 0 0 6.3833 -1.3100 -2.1891 C 0 0 0 0 0 0 5.9117 -1.4050 -0.8669 C 0 0 0 0 0 0 4.5276 -1.4226 -0.6104 C 0 0 0 0 0 0 7.7256 -1.2924 -2.4228 O 0 0 0 0 0 0 -0.0934 0.0679 -0.7678 S 0 0 0 0 0 0 3.0961 6.5916 2.8587 H 0 0 0 0 0 0 2.1286 5.1344 3.0459 H 0 0 0 0 0 0 2.8876 5.5151 1.4818 H 0 0 0 0 0 0 1.0129 4.0140 1.3606 H 0 0 0 0 0 0 -2.5250 4.5236 -1.0308 H 0 0 0 0 0 0 -2.5155 6.9534 -0.5386 H 0 0 0 0 0 0 0.0455 8.3749 1.4852 H 0 0 0 0 0 0 -1.7778 2.2306 -0.0754 H 0 0 0 0 0 0 3.2751 1.0433 -1.2579 H 0 0 0 0 0 0 3.3891 -1.2036 -3.8278 H 0 0 0 0 0 0 5.8165 -1.1714 -4.2790 H 0 0 0 0 0 0 6.6136 -1.4699 -0.0482 H 0 0 0 0 0 0 4.1774 -1.5058 0.4084 H 0 0 0 0 0 0 7.9547 -1.2579 -3.3385 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 M END > ZINC03889965 > -16.1887 > 6.92443e-05 > 1 > ZINC03889965-1645 $$$$ ZINC03889966 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.0490 7.9895 1.9984 C 0 0 0 0 0 0 3.1289 8.5822 1.0934 O 0 0 0 0 0 0 2.3500 7.7444 0.3213 C 0 0 0 0 0 0 2.3963 6.3289 0.3686 C 0 0 0 0 0 0 1.5611 5.5454 -0.4582 C 0 0 0 0 0 0 0.6685 6.1935 -1.3412 C 0 0 0 0 0 0 0.6150 7.5983 -1.3972 C 0 0 0 0 0 0 1.4519 8.3633 -0.5678 C 0 0 0 0 0 0 1.4106 9.7222 -0.6108 O 0 0 0 0 0 0 1.6418 4.0785 -0.3403 C 0 0 0 0 0 0 0.6550 3.1671 -0.4824 C 0 0 0 0 0 0 0.9000 1.7370 -0.3749 C 0 0 0 0 0 0 1.9874 1.2012 -0.1776 O 0 0 0 0 0 0 -0.2170 1.0264 -0.5166 N 0 0 0 0 0 0 -1.4160 1.6753 -0.7271 C 0 0 0 0 0 0 -2.5467 1.0608 -0.8800 N 0 0 0 0 0 0 -2.5701 -0.3343 -0.8196 C 0 0 0 0 0 0 -2.5610 -1.0901 -2.0108 C 0 0 0 0 0 0 -2.5843 -2.4973 -1.9598 C 0 0 0 0 0 0 -2.6253 -3.1552 -0.7148 C 0 0 0 0 0 0 -2.6491 -2.4057 0.4757 C 0 0 0 0 0 0 -2.6276 -0.9989 0.4250 C 0 0 0 0 0 0 -2.6454 -4.5162 -0.6512 O 0 0 0 0 0 0 -1.0728 3.4414 -0.7442 S 0 0 0 0 0 0 4.5886 8.7738 2.5290 H 0 0 0 0 0 0 3.5377 7.3793 2.7443 H 0 0 0 0 0 0 4.7862 7.3789 1.4751 H 0 0 0 0 0 0 3.0677 5.8198 1.0426 H 0 0 0 0 0 0 0.0318 5.6270 -2.0025 H 0 0 0 0 0 0 -0.0642 8.0903 -2.0779 H 0 0 0 0 0 0 2.0409 10.0584 0.0122 H 0 0 0 0 0 0 2.6406 3.6994 -0.1658 H 0 0 0 0 0 0 -0.1832 0.0212 -0.4638 H 0 0 0 0 0 0 -2.5365 -0.5917 -2.9692 H 0 0 0 0 0 0 -2.5734 -3.0592 -2.8819 H 0 0 0 0 0 0 -2.6897 -2.9111 1.4297 H 0 0 0 0 0 0 -2.6571 -0.4341 1.3456 H 0 0 0 0 0 0 -2.6604 -4.9390 -1.4956 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 M END > ZINC03889966 > -19.8264 > 0.000116055 > 1 > ZINC03889966-1646 $$$$ ZINC03890033 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -6.5500 -0.3539 0.8032 C 0 0 0 0 0 0 -5.9703 0.9240 0.5869 O 0 0 0 0 0 0 -6.8090 1.9872 0.3200 C 0 0 0 0 0 0 -8.2215 1.8775 0.2343 C 0 0 0 0 0 0 -9.0207 3.0047 -0.0422 C 0 0 0 0 0 0 -8.4258 4.2635 -0.2392 C 0 0 0 0 0 0 -7.0294 4.3831 -0.1567 C 0 0 0 0 0 0 -6.1933 3.2486 0.1245 C 0 0 0 0 0 0 -4.8548 3.7543 0.1290 C 0 0 0 0 0 0 -4.8724 5.0719 -0.1257 C 0 0 0 0 0 0 -6.1800 5.4775 -0.3036 N 0 0 0 0 0 0 -6.4175 6.4393 -0.5006 H 0 0 0 0 0 0 -3.6609 5.8873 -0.1949 C 0 0 0 0 0 0 -3.7481 7.0919 -0.4561 O 0 0 0 0 0 0 -2.4946 5.1930 0.0116 N 0 0 0 0 0 0 -2.4439 3.8349 0.3031 C 0 0 0 0 0 0 -1.3917 3.2338 0.5194 O 0 0 0 0 0 0 -3.6082 3.1395 0.3424 N 0 0 0 0 0 0 -3.5814 2.1500 0.5466 H 0 0 0 0 0 0 -1.3210 5.9221 0.0349 N 0 0 0 0 0 0 -0.4912 5.9103 -0.9584 C 0 0 0 0 0 0 -0.7128 5.2420 -2.2508 C 0 0 0 0 0 0 -1.7817 5.6196 -3.0937 C 0 0 0 0 0 0 -1.9778 4.9667 -4.3262 C 0 0 0 0 0 0 -1.1019 3.9396 -4.7275 C 0 0 0 0 0 0 -0.0263 3.5692 -3.8961 C 0 0 0 0 0 0 0.1681 4.2209 -2.6633 C 0 0 0 0 0 0 0.8326 2.5813 -4.2770 O 0 0 0 0 0 0 -7.2199 -0.3473 1.6641 H 0 0 0 0 0 0 -7.0940 -0.6989 -0.0771 H 0 0 0 0 0 0 -5.7604 -1.0772 1.0064 H 0 0 0 0 0 0 -8.7218 0.9318 0.3781 H 0 0 0 0 0 0 -10.0951 2.8998 -0.1026 H 0 0 0 0 0 0 -9.0391 5.1269 -0.4505 H 0 0 0 0 0 0 0.4602 6.4271 -0.8304 H 0 0 0 0 0 0 -2.4494 6.4180 -2.8009 H 0 0 0 0 0 0 -2.7981 5.2579 -4.9661 H 0 0 0 0 0 0 -1.2620 3.4478 -5.6758 H 0 0 0 0 0 0 0.9892 3.9225 -2.0266 H 0 0 0 0 0 0 0.6101 2.1714 -5.0983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC03890033 > 41.9124 > 5.43669e-05 > 1 > ZINC03890033-1647 $$$$ ZINC03890758 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.3460 -4.0254 -4.2399 C 0 0 0 0 0 0 4.6215 -2.7031 -4.9806 C 0 0 1 0 0 0 5.3779 -2.1193 -4.4564 H 0 0 0 0 0 0 5.2085 -2.9609 -6.3783 C 0 0 0 0 0 0 6.1290 -3.7635 -6.5294 O 0 0 0 0 0 0 4.6635 -2.2538 -7.3761 N 0 0 0 0 0 0 5.0203 -2.3207 -8.6776 N 0 0 0 0 0 0 4.4404 -1.5553 -9.5373 C 0 0 0 0 0 0 3.4128 -0.5296 -9.3415 C 0 0 0 0 0 0 2.7260 -0.0087 -8.2232 C 0 0 0 0 0 0 1.7753 1.0137 -8.4478 C 0 0 0 0 0 0 1.5272 1.4961 -9.7565 C 0 0 0 0 0 0 2.2291 0.9654 -10.8626 C 0 0 0 0 0 0 3.1700 -0.0507 -10.6141 C 0 0 0 0 0 0 4.0597 -0.7953 -11.5263 C 0 0 0 0 0 0 4.8040 -1.6682 -10.9285 N 0 0 0 0 0 0 4.0395 -0.5251 -12.8757 N 0 0 0 0 0 0 3.4051 -1.9583 -5.1261 O 0 0 0 0 0 0 2.9062 -1.2315 -4.0663 C 0 0 0 0 0 0 3.5401 -1.0943 -2.8077 C 0 0 0 0 0 0 2.9466 -0.3188 -1.7933 C 0 0 0 0 0 0 1.7173 0.3337 -2.0039 C 0 0 0 0 0 0 1.0823 0.1962 -3.2616 C 0 0 0 0 0 0 1.6760 -0.5788 -4.2763 C 0 0 0 0 0 0 1.2131 1.0695 -0.9545 O 0 0 0 0 0 0 -0.0341 1.7244 -1.1330 C 0 0 0 0 0 0 5.2621 -4.6048 -4.1185 H 0 0 0 0 0 0 3.9317 -3.8571 -3.2471 H 0 0 0 0 0 0 3.6375 -4.6419 -4.7938 H 0 0 0 0 0 0 3.9013 -1.6369 -7.1484 H 0 0 0 0 0 0 2.9052 -0.3549 -7.2185 H 0 0 0 0 0 0 1.2348 1.4341 -7.6116 H 0 0 0 0 0 0 0.7980 2.2791 -9.9098 H 0 0 0 0 0 0 2.0495 1.3303 -11.8622 H 0 0 0 0 0 0 3.4506 0.1632 -13.3146 H 0 0 0 0 0 0 4.6391 -1.0185 -13.5202 H 0 0 0 0 0 0 4.4801 -1.5739 -2.5848 H 0 0 0 0 0 0 3.4398 -0.2229 -0.8371 H 0 0 0 0 0 0 0.1381 0.6731 -3.4734 H 0 0 0 0 0 0 1.1762 -0.6777 -5.2285 H 0 0 0 0 0 0 0.0136 2.4604 -1.9365 H 0 0 0 0 0 0 -0.8327 1.0112 -1.3416 H 0 0 0 0 0 0 -0.2965 2.2536 -0.2170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03890758 > 2_S_18_4_1_3 > 17.8643 > 7.76344e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03890758-1648 $$$$ ZINC03890759 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -5.7515 -3.6362 2.3463 C 0 0 0 0 0 0 -6.5211 -2.3275 2.0865 C 0 0 2 0 0 0 -6.3060 -1.5942 2.8636 H 0 0 0 0 0 0 -8.0406 -2.5533 2.1555 C 0 0 0 0 0 0 -8.5348 -3.1808 3.0915 O 0 0 0 0 0 0 -8.7534 -2.0168 1.1571 N 0 0 0 0 0 0 -10.0953 -2.0909 1.0168 N 0 0 0 0 0 0 -10.6660 -1.4954 0.0264 C 0 0 0 0 0 0 -10.0865 -0.6667 -1.0337 C 0 0 0 0 0 0 -8.7852 -0.2178 -1.3477 C 0 0 0 0 0 0 -8.6244 0.5976 -2.4917 C 0 0 0 0 0 0 -9.7395 0.9504 -3.2911 C 0 0 0 0 0 0 -11.0354 0.4956 -2.9568 C 0 0 0 0 0 0 -11.1701 -0.3142 -1.8143 C 0 0 0 0 0 0 -12.3590 -0.9334 -1.1968 C 0 0 0 0 0 0 -12.0943 -1.6187 -0.1321 N 0 0 0 0 0 0 -13.5998 -0.7492 -1.7632 N 0 0 0 0 0 0 -6.1933 -1.8144 0.7887 O 0 0 0 0 0 0 -5.0200 -1.1173 0.5944 C 0 0 0 0 0 0 -4.7602 -0.6796 -0.7185 C 0 0 0 0 0 0 -3.5940 0.0487 -1.0185 C 0 0 0 0 0 0 -2.6586 0.3565 -0.0132 C 0 0 0 0 0 0 -2.9129 -0.0830 1.3086 C 0 0 0 0 0 0 -4.0805 -0.8118 1.6092 C 0 0 0 0 0 0 -1.5460 1.0733 -0.3942 O 0 0 0 0 0 0 -0.5809 1.3902 0.5981 C 0 0 0 0 0 0 -5.9864 -4.0398 3.3320 H 0 0 0 0 0 0 -6.0141 -4.3952 1.6088 H 0 0 0 0 0 0 -4.6735 -3.4905 2.3004 H 0 0 0 0 0 0 -8.2495 -1.5380 0.4287 H 0 0 0 0 0 0 -7.9244 -0.4670 -0.7491 H 0 0 0 0 0 0 -7.6407 0.9583 -2.7572 H 0 0 0 0 0 0 -9.5983 1.5756 -4.1614 H 0 0 0 0 0 0 -11.8907 0.7634 -3.5578 H 0 0 0 0 0 0 -14.4286 -1.1604 -1.3605 H 0 0 0 0 0 0 -13.7770 -0.2083 -2.5934 H 0 0 0 0 0 0 -5.4605 -0.9078 -1.5081 H 0 0 0 0 0 0 -3.4112 0.3746 -2.0319 H 0 0 0 0 0 0 -2.2259 0.1254 2.1140 H 0 0 0 0 0 0 -4.2234 -1.1264 2.6309 H 0 0 0 0 0 0 0.2337 1.9520 0.1411 H 0 0 0 0 0 0 -1.0084 2.0120 1.3858 H 0 0 0 0 0 0 -0.1525 0.4895 1.0398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 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 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 35 1 0 0 0 17 36 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03890759 > 2_R_18_4_1_3 > 17.7256 > 7.2916e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03890759-1649 $$$$ ZINC03890791 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 6.4656 -6.2397 4.3911 C 0 0 0 0 0 0 5.3257 -7.0283 3.7803 C 0 0 0 0 0 0 4.1138 -7.1817 4.4838 C 0 0 0 0 0 0 3.0542 -7.9150 3.9159 C 0 0 0 0 0 0 3.1931 -8.4905 2.6346 C 0 0 0 0 0 0 4.4128 -8.3479 1.9391 C 0 0 0 0 0 0 5.4726 -7.6147 2.5067 C 0 0 0 0 0 0 2.1458 -9.2189 2.0734 N 0 0 0 0 0 0 1.2907 -8.5592 1.3659 C 0 0 0 0 0 0 0.2649 -9.3190 0.8103 N 0 0 0 0 0 0 -0.9274 -8.9179 0.3466 C 0 0 0 0 0 0 -1.7393 -9.7399 -0.0633 O 0 0 0 0 0 0 -1.2916 -7.4394 0.3367 C 0 0 0 0 0 0 -0.1145 -6.6128 -0.1842 C 0 0 2 0 0 0 0.2148 -7.0327 -1.1364 H 0 0 0 0 0 0 1.2791 -6.7610 0.9691 S 0 0 0 0 0 0 -0.5375 -5.1690 -0.4884 C 0 0 0 0 0 0 -1.5145 -4.9784 -1.2078 O 0 0 0 0 0 0 0.2123 -4.1850 0.0421 N 0 0 0 0 0 0 0.0747 -2.7730 -0.0601 C 0 0 0 0 0 0 -1.1171 -2.1231 -0.4955 C 0 0 0 0 0 0 -1.1932 -0.7130 -0.5589 C 0 0 0 0 0 0 -0.0638 0.0239 -0.1741 C 0 0 0 0 0 0 1.0890 -0.5957 0.2572 C 0 0 0 0 0 0 1.1920 -1.9936 0.3302 C 0 0 0 0 0 0 2.0195 0.3415 0.5705 O 0 0 0 0 0 0 1.4129 1.5835 0.3179 C 0 0 0 0 0 0 0.1045 1.3698 -0.1460 O 0 0 0 0 0 0 7.4289 -6.6185 4.0482 H 0 0 0 0 0 0 6.3893 -5.1891 4.1106 H 0 0 0 0 0 0 6.4470 -6.3078 5.4792 H 0 0 0 0 0 0 3.9921 -6.7426 5.4633 H 0 0 0 0 0 0 2.1328 -8.0335 4.4675 H 0 0 0 0 0 0 4.5391 -8.8000 0.9660 H 0 0 0 0 0 0 6.3991 -7.5095 1.9612 H 0 0 0 0 0 0 0.3819 -10.3197 0.8413 H 0 0 0 0 0 0 -1.5795 -7.1285 1.3414 H 0 0 0 0 0 0 -2.1714 -7.3086 -0.2963 H 0 0 0 0 0 0 1.0131 -4.5092 0.5641 H 0 0 0 0 0 0 -1.9941 -2.6838 -0.7810 H 0 0 0 0 0 0 -2.0929 -0.2165 -0.8901 H 0 0 0 0 0 0 2.1105 -2.4457 0.6733 H 0 0 0 0 0 0 1.9847 2.1237 -0.4376 H 0 0 0 0 0 0 1.3838 2.1711 1.2364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03890791 > 14_S_16_17_13_15 > -17.4416 > 0.000103167 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC03890791-1650 $$$$ ZINC03890793 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 -5.9864 0.1439 5.6818 C 0 0 0 0 0 0 -5.8350 -0.9875 4.6863 C 0 0 0 0 0 0 -6.5581 -0.9679 3.4763 C 0 0 0 0 0 0 -6.4218 -2.0227 2.5535 C 0 0 0 0 0 0 -5.5540 -3.1013 2.8285 C 0 0 0 0 0 0 -4.8461 -3.1278 4.0493 C 0 0 0 0 0 0 -4.9822 -2.0730 4.9722 C 0 0 0 0 0 0 -5.4219 -4.1464 1.9159 N 0 0 0 0 0 0 -4.4813 -4.0379 1.0382 C 0 0 0 0 0 0 -4.3850 -5.0930 0.1349 N 0 0 0 0 0 0 -3.3489 -5.4529 -0.6360 C 0 0 0 0 0 0 -3.4215 -6.4534 -1.3409 O 0 0 0 0 0 0 -2.0665 -4.6320 -0.6343 C 0 0 0 0 0 0 -2.3987 -3.1402 -0.7004 C 0 0 1 0 0 0 -3.0776 -2.9688 -1.5378 H 0 0 0 0 0 0 -3.2861 -2.6562 0.8070 S 0 0 0 0 0 0 -1.1477 -2.3023 -0.9988 C 0 0 0 0 0 0 -0.4506 -2.6040 -1.9639 O 0 0 0 0 0 0 -0.8991 -1.2593 -0.1850 N 0 0 0 0 0 0 0.1636 -0.3141 -0.2071 C 0 0 0 0 0 0 1.3773 -0.5041 -0.9305 C 0 0 0 0 0 0 2.4020 0.4690 -0.8971 C 0 0 0 0 0 0 2.1894 1.6209 -0.1261 C 0 0 0 0 0 0 1.0234 1.8084 0.5840 C 0 0 0 0 0 0 -0.0101 0.8588 0.5689 C 0 0 0 0 0 0 1.0775 2.9938 1.2429 O 0 0 0 0 0 0 2.3247 3.5550 0.9208 C 0 0 0 0 0 0 3.0137 2.6816 0.0633 O 0 0 0 0 0 0 -6.7975 -0.0740 6.3770 H 0 0 0 0 0 0 -5.0699 0.2835 6.2556 H 0 0 0 0 0 0 -6.2113 1.0823 5.1742 H 0 0 0 0 0 0 -7.2247 -0.1477 3.2524 H 0 0 0 0 0 0 -6.9859 -2.0009 1.6325 H 0 0 0 0 0 0 -4.1954 -3.9583 4.2818 H 0 0 0 0 0 0 -4.4333 -2.1054 5.9022 H 0 0 0 0 0 0 -5.1585 -5.7390 0.1172 H 0 0 0 0 0 0 -1.4647 -4.9367 -1.4928 H 0 0 0 0 0 0 -1.4838 -4.8685 0.2565 H 0 0 0 0 0 0 -1.5986 -1.1135 0.5280 H 0 0 0 0 0 0 1.5526 -1.3941 -1.5156 H 0 0 0 0 0 0 3.3220 0.3304 -1.4451 H 0 0 0 0 0 0 -0.9102 1.0380 1.1376 H 0 0 0 0 0 0 2.9051 3.7065 1.8318 H 0 0 0 0 0 0 2.1774 4.5145 0.4235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC03890793 > 14_R_16_17_13_15 > -17.4499 > 0.000116877 > 1 > 14_R_16_17_13_15 > 14_R_16_17_13_15 > ZINC03890793-1651 $$$$ ZINC03890932 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.0709 -0.3947 0.8159 C 0 0 0 0 0 0 -4.8884 0.2149 0.3192 O 0 0 0 0 0 0 -3.7211 -0.5236 0.2992 C 0 0 0 0 0 0 -3.6366 -1.8480 0.7870 C 0 0 0 0 0 0 -2.4205 -2.5485 0.7407 C 0 0 0 0 0 0 -1.2555 -1.9621 0.2023 C 0 0 0 0 0 0 -1.3216 -0.6270 -0.2861 C 0 0 0 0 0 0 -2.5564 0.0818 -0.2336 C 0 0 0 0 0 0 -2.6246 1.4072 -0.7218 C 0 0 0 0 0 0 -1.4889 2.0354 -1.2621 C 0 0 0 0 0 0 -0.2698 1.3411 -1.3223 C 0 0 0 0 0 0 -0.1869 0.0220 -0.8402 C 0 0 0 0 0 0 0.0055 -2.7549 0.1967 C 0 0 0 0 0 0 0.2095 -3.9270 -0.2644 N 0 0 0 0 0 0 -0.7901 -4.6276 -0.9516 C 0 0 0 0 0 0 -1.1231 -4.1776 -2.2503 C 0 0 0 0 0 0 -2.0755 -4.8508 -3.0298 C 0 0 0 0 0 0 -2.6913 -6.0069 -2.5283 C 0 0 0 0 0 0 -2.3657 -6.4905 -1.2426 C 0 0 0 0 0 0 -1.4229 -5.7989 -0.4270 C 0 0 0 0 0 0 -1.1479 -6.3353 0.9688 C 0 0 0 0 0 0 -0.5370 -5.7170 1.8345 O 0 0 0 0 0 0 -1.6445 -7.5512 1.2498 N 0 0 0 0 0 0 -1.5258 -7.9823 2.1528 H 0 0 0 0 0 0 -2.5717 -8.2401 0.4162 N 0 0 0 0 0 0 -2.9302 -9.0861 0.8302 H 0 0 0 0 0 0 -3.0130 -7.7587 -0.7546 C 0 0 0 0 0 0 -3.8822 -8.3379 -1.3977 O 0 0 0 0 0 0 -6.8970 0.3124 0.7425 H 0 0 0 0 0 0 -6.3405 -1.2768 0.2333 H 0 0 0 0 0 0 -5.9667 -0.6704 1.8661 H 0 0 0 0 0 0 -4.4909 -2.3544 1.2080 H 0 0 0 0 0 0 -2.3799 -3.5544 1.1322 H 0 0 0 0 0 0 -3.5549 1.9552 -0.6866 H 0 0 0 0 0 0 -1.5562 3.0483 -1.6322 H 0 0 0 0 0 0 0.6038 1.8197 -1.7410 H 0 0 0 0 0 0 0.7687 -0.4750 -0.9139 H 0 0 0 0 0 0 0.8561 -2.2401 0.6505 H 0 0 0 0 0 0 -0.6382 -3.3030 -2.6597 H 0 0 0 0 0 0 -2.3202 -4.4892 -4.0178 H 0 0 0 0 0 0 -3.4108 -6.5329 -3.1412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03890932 > 48.0771 > 6.29382e-05 > 1 > ZINC03890932-1652 $$$$ ZINC03890933 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.2386 0.8420 -0.2843 C 0 0 0 0 0 0 -2.0918 2.3679 -0.4544 C 0 0 1 0 0 0 -1.7114 2.5445 -1.4604 H 0 0 0 0 0 0 -3.4586 3.0814 -0.3956 C 0 0 0 0 0 0 -4.3919 2.6417 -1.0664 O 0 0 0 0 0 0 -3.5727 4.1714 0.3813 N 0 0 0 0 0 0 -4.7255 4.8520 0.5982 N 0 0 0 0 0 0 -4.7251 5.8512 1.4151 C 0 0 0 0 0 0 -3.5338 6.4520 2.0545 C 0 0 0 0 0 0 -2.4151 6.8168 1.2709 C 0 0 0 0 0 0 -1.2753 7.4075 1.8478 C 0 0 0 0 0 0 -1.2547 7.6297 3.2451 C 0 0 0 0 0 0 -2.3658 7.2827 4.0357 C 0 0 0 0 0 0 -3.5085 6.7053 3.4479 C 0 0 0 0 0 0 -4.5741 6.3915 4.2448 O 0 0 0 0 0 0 -0.2462 7.7364 0.9946 O 0 0 0 0 0 0 0.8661 8.4404 1.5272 C 0 0 0 0 0 0 -1.1123 2.9276 0.4757 N 0 0 0 0 0 0 -0.0527 3.7731 0.2015 C 0 0 0 0 0 0 0.5017 4.3621 -0.9493 C 0 0 0 0 0 0 1.6382 5.1828 -0.8087 C 0 0 0 0 0 0 2.1986 5.4014 0.4683 C 0 0 0 0 0 0 1.6209 4.8131 1.6143 C 0 0 0 0 0 0 0.4805 3.9901 1.4915 C 0 0 0 0 0 0 -0.2714 3.3129 2.4347 N 0 0 0 0 0 0 -1.2148 2.6728 1.8143 N 0 0 0 0 0 0 -2.6867 0.5859 0.6765 H 0 0 0 0 0 0 -2.8754 0.4202 -1.0630 H 0 0 0 0 0 0 -1.2707 0.3448 -0.3474 H 0 0 0 0 0 0 -2.7772 4.4830 0.9213 H 0 0 0 0 0 0 -5.6886 6.2919 1.6734 H 0 0 0 0 0 0 -2.4327 6.6606 0.2016 H 0 0 0 0 0 0 -0.4007 8.0715 3.7350 H 0 0 0 0 0 0 -2.3301 7.4699 5.0985 H 0 0 0 0 0 0 -4.4246 6.5307 5.1672 H 0 0 0 0 0 0 0.5629 9.3900 1.9700 H 0 0 0 0 0 0 1.3947 7.8455 2.2730 H 0 0 0 0 0 0 1.5694 8.6596 0.7240 H 0 0 0 0 0 0 0.0716 4.1865 -1.9244 H 0 0 0 0 0 0 2.0823 5.6434 -1.6797 H 0 0 0 0 0 0 3.0711 6.0295 0.5710 H 0 0 0 0 0 0 2.0468 4.9893 2.5905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03890933 > 2_S_18_4_1_3 > 21.2649 > 0.000124093 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03890933-1653 $$$$ ZINC03890998 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 3.2986 1.3722 1.6243 C 0 0 0 0 0 0 2.4026 1.2386 0.3762 C 0 0 0 0 0 0 2.0302 -0.2515 0.1821 C 0 0 0 0 0 0 3.1873 1.7230 -0.8599 C 0 0 0 0 0 0 1.1629 2.1503 0.5583 C 0 0 0 0 0 0 1.3340 3.3547 0.7339 O 0 0 0 0 0 0 -0.0433 1.5579 0.5361 N 0 0 0 0 0 0 -1.3382 2.1300 0.6510 C 0 0 0 0 0 0 -1.6280 3.4819 0.3507 C 0 0 0 0 0 0 -2.9483 3.9655 0.4497 C 0 0 0 0 0 0 -4.0020 3.1059 0.8404 C 0 0 0 0 0 0 -3.7061 1.7602 1.1455 C 0 0 0 0 0 0 -2.3888 1.2739 1.0419 C 0 0 0 0 0 0 -5.4154 3.6082 0.9694 C 0 0 0 0 0 0 -6.1943 3.0606 1.7544 O 0 0 0 0 0 0 -5.7404 4.5986 0.1317 N 0 0 0 0 0 0 -6.9156 5.3524 -0.0179 C 0 0 0 0 0 0 -8.1321 5.1506 0.6684 C 0 0 0 0 0 0 -9.2349 5.9971 0.4054 C 0 0 0 0 0 0 -9.0970 7.0367 -0.5464 C 0 0 0 0 0 0 -7.8801 7.2316 -1.2277 C 0 0 0 0 0 0 -6.7924 6.3869 -0.9606 C 0 0 0 0 0 0 -10.5144 5.7992 1.1133 N 0 3 0 0 0 0 -10.6029 4.8834 1.9269 O 0 0 0 0 0 0 -11.4459 6.5598 0.8601 O 0 5 0 0 0 0 2.7726 1.0586 2.5269 H 0 0 0 0 0 0 4.1992 0.7645 1.5378 H 0 0 0 0 0 0 3.6171 2.4047 1.7791 H 0 0 0 0 0 0 1.4102 -0.4027 -0.7031 H 0 0 0 0 0 0 2.9245 -0.8610 0.0494 H 0 0 0 0 0 0 1.4982 -0.6535 1.0456 H 0 0 0 0 0 0 3.5006 2.7631 -0.7525 H 0 0 0 0 0 0 4.0860 1.1284 -1.0228 H 0 0 0 0 0 0 2.5810 1.6615 -1.7647 H 0 0 0 0 0 0 -0.0140 0.5556 0.4633 H 0 0 0 0 0 0 -0.8563 4.1661 0.0303 H 0 0 0 0 0 0 -3.1459 5.0041 0.2171 H 0 0 0 0 0 0 -4.5022 1.0982 1.4556 H 0 0 0 0 0 0 -2.1975 0.2371 1.2735 H 0 0 0 0 0 0 -5.0523 4.9767 -0.5154 H 0 0 0 0 0 0 -8.2309 4.3564 1.3911 H 0 0 0 0 0 0 -9.9264 7.6926 -0.7603 H 0 0 0 0 0 0 -7.7726 8.0236 -1.9535 H 0 0 0 0 0 0 -5.6014 6.5628 -1.6119 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 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 3 23 1 25 -1 44 -1 M END > ZINC03890998 > -33.2826 > 6.8096e-05 > 1 > ZINC03890998-1654 $$$$ ZINC03891492 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.8025 -7.9711 -1.9925 C 0 0 0 0 0 0 2.4586 -6.5625 -1.5058 C 0 0 0 0 0 0 1.2153 -6.6181 -0.8224 O 0 0 0 0 0 0 0.7049 -5.4452 -0.3034 C 0 0 0 0 0 0 1.3404 -4.1813 -0.3860 C 0 0 0 0 0 0 0.7422 -3.0307 0.1725 C 0 0 0 0 0 0 -0.5029 -3.1525 0.8274 C 0 0 0 0 0 0 -1.1426 -4.4025 0.9157 C 0 0 0 0 0 0 -0.5371 -5.5379 0.3515 C 0 0 0 0 0 0 -1.1401 -6.7550 0.4296 O 0 0 0 0 0 0 1.4530 -1.7450 0.0592 C 0 0 0 0 0 0 0.9736 -0.5109 -0.2206 C 0 0 0 0 0 0 1.7913 0.6823 -0.2230 C 0 0 0 0 0 0 2.9861 0.8005 0.0369 O 0 0 0 0 0 0 0.9845 1.6780 -0.5607 N 0 0 0 0 0 0 -0.3151 1.2394 -0.7850 N 0 0 0 0 0 0 -0.3689 -0.0948 -0.6085 C 0 0 0 0 0 0 -1.3657 -0.7947 -0.7793 O 0 0 0 0 0 0 -1.3454 2.1452 -1.1732 C 0 0 0 0 0 0 -2.6933 1.9319 -0.8004 C 0 0 0 0 0 0 -3.6926 2.8516 -1.1718 C 0 0 0 0 0 0 -3.3580 3.9997 -1.9163 C 0 0 0 0 0 0 -2.0181 4.2213 -2.2904 C 0 0 0 0 0 0 -1.0179 3.3022 -1.9189 C 0 0 0 0 0 0 -4.4356 4.9846 -2.3204 C 0 0 0 0 0 0 3.7534 -7.9785 -2.5255 H 0 0 0 0 0 0 2.8821 -8.6650 -1.1554 H 0 0 0 0 0 0 2.0358 -8.3483 -2.6696 H 0 0 0 0 0 0 2.3949 -5.8849 -2.3589 H 0 0 0 0 0 0 3.2441 -6.2026 -0.8395 H 0 0 0 0 0 0 2.2924 -4.0701 -0.8810 H 0 0 0 0 0 0 -0.9769 -2.2909 1.2729 H 0 0 0 0 0 0 -2.0963 -4.4900 1.4146 H 0 0 0 0 0 0 -0.5863 -7.3841 -0.0127 H 0 0 0 0 0 0 2.5040 -1.8050 0.3073 H 0 0 0 0 0 0 1.1480 2.6692 -0.6257 H 0 0 0 0 0 0 -2.9772 1.0629 -0.2241 H 0 0 0 0 0 0 -4.7174 2.6680 -0.8820 H 0 0 0 0 0 0 -1.7528 5.0949 -2.8686 H 0 0 0 0 0 0 -0.0022 3.4913 -2.2325 H 0 0 0 0 0 0 -4.8677 4.6965 -3.2791 H 0 0 0 0 0 0 -5.2346 5.0135 -1.5788 H 0 0 0 0 0 0 -4.0295 5.9921 -2.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 17 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 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03891492 > 6.80122 > 7.23043e-05 > 1 > ZINC03891492-1655 $$$$ ZINC03891757 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 1.5821 -2.2203 -0.2724 C 0 0 0 0 0 0 1.3398 -0.7422 -0.0460 C 0 0 0 0 0 0 0.0475 -0.2025 -0.2236 C 0 0 0 0 0 0 -0.1782 1.1729 -0.0146 C 0 0 0 0 0 0 0.8916 2.0036 0.3706 C 0 0 0 0 0 0 2.1849 1.4731 0.5433 C 0 0 0 0 0 0 2.4083 0.0975 0.3356 C 0 0 0 0 0 0 0.6069 3.7510 0.6489 S 0 0 0 0 0 0 1.8593 4.4815 0.4062 O 0 0 0 0 0 0 -0.6407 4.1595 -0.0107 O 0 0 0 0 0 0 0.3119 3.8270 2.3410 N 0 0 1 0 0 0 1.3190 3.4127 3.2222 N 0 0 0 0 0 0 2.1376 4.3122 3.6829 C 0 0 0 0 0 0 1.8848 5.7891 3.3627 C 0 0 0 0 0 0 3.2722 3.7829 4.4967 C 0 0 0 0 0 0 3.3161 2.5488 5.0829 C 0 0 0 0 0 0 4.4282 2.2040 5.9326 C 0 0 0 0 0 0 5.3834 3.1077 6.1867 C 0 0 0 0 0 0 5.3575 4.3689 5.6432 O 0 0 0 0 0 0 4.3766 4.7856 4.7733 C 0 0 0 0 0 0 4.4955 5.8936 4.2521 O 0 0 0 0 0 0 6.5853 2.8613 7.0728 C 0 0 0 0 0 0 2.3682 1.6067 4.9417 O 0 0 0 0 0 0 1.8682 -2.4005 -1.3089 H 0 0 0 0 0 0 2.3805 -2.5878 0.3731 H 0 0 0 0 0 0 0.6843 -2.8010 -0.0580 H 0 0 0 0 0 0 -0.7742 -0.8387 -0.5207 H 0 0 0 0 0 0 -1.1636 1.5958 -0.1471 H 0 0 0 0 0 0 2.9947 2.1252 0.8372 H 0 0 0 0 0 0 3.4013 -0.3077 0.4697 H 0 0 0 0 0 0 -0.0510 4.7483 2.5775 H 0 0 0 0 0 0 0.8494 6.0437 3.1471 H 0 0 0 0 0 0 2.1267 6.4224 4.2154 H 0 0 0 0 0 0 2.4917 6.1105 2.5153 H 0 0 0 0 0 0 4.4856 1.2189 6.3746 H 0 0 0 0 0 0 7.2015 3.7578 7.1492 H 0 0 0 0 0 0 6.2666 2.5789 8.0764 H 0 0 0 0 0 0 7.1992 2.0581 6.6649 H 0 0 0 0 0 0 1.7263 1.9342 4.3223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03891757 > 34.3026 > 0.00011725 > 1 > 11_R_8_12_31 > 11_R_8_12_31 > ZINC03891757-1656 $$$$ ZINC03891868 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.1375 2.7503 4.5996 C 0 0 0 0 0 0 0.9434 3.3529 3.8722 C 0 0 0 0 0 0 0.9918 4.5250 3.5085 O 0 0 0 0 0 0 -0.0943 2.5242 3.6647 N 0 0 0 0 0 0 -1.3372 2.7864 3.0266 C 0 0 0 0 0 0 -1.8817 4.0841 2.8769 C 0 0 0 0 0 0 -3.1285 4.2660 2.2477 C 0 0 0 0 0 0 -3.8523 3.1559 1.7533 C 0 0 0 0 0 0 -3.3221 1.8608 1.9326 C 0 0 0 0 0 0 -2.0760 1.6776 2.5629 C 0 0 0 0 0 0 -5.1838 3.3313 1.0786 C 0 0 0 0 0 0 -6.0504 2.4607 1.1503 O 0 0 0 0 0 0 -5.2999 4.4508 0.3506 N 0 0 0 0 0 0 -6.4029 4.8139 -0.3530 N 0 0 0 0 0 0 -6.3889 5.8965 -1.0567 C 0 0 0 0 0 0 -5.2197 6.7718 -1.3052 C 0 0 0 0 0 0 -3.9683 6.2175 -1.6616 C 0 0 0 0 0 0 -2.8412 7.0288 -1.8897 C 0 0 0 0 0 0 -2.9771 8.4329 -1.7814 C 0 0 0 0 0 0 -4.2229 9.0016 -1.4582 C 0 0 0 0 0 0 -5.3444 8.1813 -1.2244 C 0 0 0 0 0 0 -6.5375 8.7708 -0.9111 O 0 0 0 0 0 0 -1.6680 6.3839 -2.2101 O 0 0 0 0 0 0 -0.4927 7.1655 -2.3691 C 0 0 0 0 0 0 2.5673 1.9337 4.0198 H 0 0 0 0 0 0 2.9108 3.5048 4.7477 H 0 0 0 0 0 0 1.8408 2.3731 5.5782 H 0 0 0 0 0 0 0.0481 1.5720 3.9594 H 0 0 0 0 0 0 -1.3645 4.9560 3.2493 H 0 0 0 0 0 0 -3.5240 5.2676 2.1629 H 0 0 0 0 0 0 -3.8769 1.0022 1.5794 H 0 0 0 0 0 0 -1.6939 0.6739 2.6790 H 0 0 0 0 0 0 -4.5193 5.0869 0.3091 H 0 0 0 0 0 0 -7.3314 6.2130 -1.5049 H 0 0 0 0 0 0 -3.8628 5.1477 -1.7740 H 0 0 0 0 0 0 -2.1426 9.0962 -1.9508 H 0 0 0 0 0 0 -4.3047 10.0764 -1.3910 H 0 0 0 0 0 0 -6.5085 9.7143 -0.8680 H 0 0 0 0 0 0 0.3500 6.5079 -2.5824 H 0 0 0 0 0 0 -0.5868 7.8614 -3.2037 H 0 0 0 0 0 0 -0.2556 7.7197 -1.4598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03891868 > 18.1764 > 0.000165644 > 1 > ZINC03891868-1657 $$$$ ZINC03891962 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -8.5160 3.2603 -4.6758 C 0 0 0 0 0 0 -7.2747 2.8746 -3.8832 C 0 0 0 0 0 0 -6.1864 3.3449 -4.2020 O 0 0 0 0 0 0 -7.4642 1.9999 -2.8813 N 0 0 0 0 0 0 -6.5016 1.4865 -1.9729 C 0 0 0 0 0 0 -6.7235 0.2010 -1.4364 C 0 0 0 0 0 0 -5.8191 -0.3492 -0.5088 C 0 0 0 0 0 0 -4.6892 0.3859 -0.1036 C 0 0 0 0 0 0 -4.4568 1.6793 -0.6270 C 0 0 0 0 0 0 -5.3737 2.2281 -1.5490 C 0 0 0 0 0 0 -3.2763 2.4916 -0.1814 C 0 0 0 0 0 0 -3.3676 3.7064 -0.0119 O 0 0 0 0 0 0 -2.1418 1.7927 -0.0361 N 0 0 0 0 0 0 -0.9543 2.3101 0.3730 N 0 0 0 0 0 0 0.0601 1.5318 0.5527 C 0 0 0 0 0 0 0.0535 0.0512 0.5074 C 0 0 0 0 0 0 -0.9639 -0.6820 1.1609 C 0 0 0 0 0 0 -0.9997 -2.0883 1.1232 C 0 0 0 0 0 0 0.0247 -2.7785 0.4329 C 0 0 0 0 0 0 1.0619 -2.0645 -0.1954 C 0 0 0 0 0 0 1.0853 -0.6561 -0.1583 C 0 0 0 0 0 0 2.1091 0.0026 -0.7803 O 0 0 0 0 0 0 -2.0495 -2.6993 1.7718 O 0 0 0 0 0 0 -2.1004 -4.1188 1.7770 C 0 0 0 0 0 0 -9.2731 3.6885 -4.0190 H 0 0 0 0 0 0 -8.2647 4.0041 -5.4327 H 0 0 0 0 0 0 -8.9342 2.3900 -5.1808 H 0 0 0 0 0 0 -8.3930 1.6208 -2.7996 H 0 0 0 0 0 0 -7.5861 -0.3765 -1.7350 H 0 0 0 0 0 0 -5.9967 -1.3338 -0.1010 H 0 0 0 0 0 0 -4.0180 -0.0437 0.6264 H 0 0 0 0 0 0 -5.1974 3.2286 -1.9210 H 0 0 0 0 0 0 -2.1449 0.8097 -0.2573 H 0 0 0 0 0 0 1.0236 2.0040 0.7480 H 0 0 0 0 0 0 -1.7309 -0.1613 1.7161 H 0 0 0 0 0 0 0.0425 -3.8562 0.3768 H 0 0 0 0 0 0 1.8385 -2.6130 -0.7075 H 0 0 0 0 0 0 2.7261 -0.5586 -1.2241 H 0 0 0 0 0 0 -1.2218 -4.5479 2.2606 H 0 0 0 0 0 0 -2.9765 -4.4451 2.3374 H 0 0 0 0 0 0 -2.1888 -4.5184 0.7659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03891962 > 15.594 > 0.000103291 > 1 > ZINC03891962-1658 $$$$ ZINC03892014 3D Structure written by MMmdl. 39 40 0 0 1 0 999 V2000 -9.9981 1.8002 1.7253 C 0 0 0 0 0 0 -9.2050 1.6894 0.4663 C 0 0 0 0 0 0 -9.5179 2.3995 -0.6745 N 0 0 0 0 0 0 -8.6704 2.1656 -1.6962 N 0 0 0 0 0 0 -7.8255 1.3035 -1.1816 C 0 0 0 0 0 0 -6.8054 0.8887 -1.9697 O 0 0 0 0 0 0 -8.0970 0.9456 0.1656 C 0 0 0 0 0 0 -6.9750 1.2265 -2.8373 H 0 0 0 0 0 0 -7.3266 -0.0164 1.0361 C 0 0 0 0 0 0 -5.9847 0.5853 1.4549 C 0 0 0 0 0 0 -5.7074 0.6850 2.6494 O 0 0 0 0 0 0 -5.1637 0.9651 0.4652 N 0 0 0 0 0 0 -3.9369 1.5077 0.6465 N 0 0 0 0 0 0 -3.3054 1.8784 -0.4095 C 0 0 0 0 0 0 -1.9651 2.4825 -0.3509 C 0 0 0 0 0 0 -1.3271 2.8654 -1.5495 C 0 0 0 0 0 0 -0.0433 3.4462 -1.5227 C 0 0 0 0 0 0 0.6283 3.6560 -0.2971 C 0 0 0 0 0 0 -0.0133 3.2714 0.9046 C 0 0 0 0 0 0 -1.2970 2.6907 0.8770 C 0 0 0 0 0 0 1.9869 4.2736 -0.3049 C 0 0 0 0 0 0 2.5707 4.6188 -1.3338 O 0 0 0 0 0 0 2.5095 4.4149 0.9265 O 0 0 0 0 0 0 3.7968 4.9880 1.0711 C 0 0 0 0 0 0 -10.5935 2.7131 1.7435 H 0 0 0 0 0 0 -10.6734 0.9511 1.8318 H 0 0 0 0 0 0 -9.3395 1.8165 2.5944 H 0 0 0 0 0 0 -10.2920 3.0444 -0.7661 H 0 0 0 0 0 0 -7.1317 -0.9515 0.5112 H 0 0 0 0 0 0 -7.8866 -0.2825 1.9326 H 0 0 0 0 0 0 -5.4966 0.8882 -0.4914 H 0 0 0 0 0 0 -3.7616 1.7504 -1.3929 H 0 0 0 0 0 0 -1.8178 2.7166 -2.5007 H 0 0 0 0 0 0 0.4276 3.7324 -2.4532 H 0 0 0 0 0 0 0.4681 3.4159 1.8611 H 0 0 0 0 0 0 -1.7669 2.4054 1.8084 H 0 0 0 0 0 0 4.0691 5.0295 2.1255 H 0 0 0 0 0 0 4.5474 4.3942 0.5477 H 0 0 0 0 0 0 3.8168 6.0034 0.6731 H 0 0 0 0 0 0 1 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 7 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC03892014 > -31.6979 > 0.000123427 > 1 > ZINC03892014-1659 $$$$ ZINC03892123 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.0112 -5.2890 -0.0964 C 0 0 0 0 0 0 1.0737 -4.1027 -0.0531 C 0 0 0 0 0 0 -0.3326 -4.3127 -0.0149 C 0 0 0 0 0 0 -1.1916 -3.2381 0.0246 C 0 0 0 0 0 0 -0.6475 -1.9947 0.0254 N 0 0 0 0 0 0 0.7422 -1.8210 -0.0128 C 0 0 0 0 0 0 1.5776 -2.8697 -0.0512 N 0 0 0 0 0 0 1.0139 -0.5196 -0.0032 N 0 0 0 0 0 0 -0.2373 0.0380 0.0408 C 0 0 0 0 0 0 -1.2754 -0.7925 0.0599 N 0 0 0 0 0 0 -0.4045 1.5382 0.0659 C 0 0 0 0 0 0 -1.5072 2.0871 0.1055 O 0 0 0 0 0 0 0.7654 2.1879 0.0405 N 0 0 0 0 0 0 0.9289 3.5355 0.0539 N 0 0 0 0 0 0 2.1099 4.0589 0.0264 C 0 0 0 0 0 0 3.3809 3.2279 -0.0218 C 0 0 0 0 0 0 2.2199 5.5428 0.0432 C 0 0 0 0 0 0 3.4840 6.1827 0.0149 C 0 0 0 0 0 0 3.5850 7.5876 0.0309 C 0 0 0 0 0 0 2.4251 8.3795 0.0754 C 0 0 0 0 0 0 1.1604 7.7644 0.1040 C 0 0 0 0 0 0 1.0611 6.3595 0.0880 C 0 0 0 0 0 0 2.5372 9.7373 0.0904 O 0 0 0 0 0 0 -2.7014 -3.3785 0.0668 C 0 0 0 0 0 0 1.8729 -5.9149 0.7850 H 0 0 0 0 0 0 1.8212 -5.8911 -0.9849 H 0 0 0 0 0 0 3.0522 -4.9641 -0.1225 H 0 0 0 0 0 0 -0.7315 -5.3230 -0.0169 H 0 0 0 0 0 0 1.5881 1.5998 0.0086 H 0 0 0 0 0 0 3.9549 3.4653 -0.9177 H 0 0 0 0 0 0 4.0063 3.4416 0.8451 H 0 0 0 0 0 0 3.2229 2.1510 -0.0317 H 0 0 0 0 0 0 4.3999 5.6137 -0.0195 H 0 0 0 0 0 0 4.5566 8.0596 0.0089 H 0 0 0 0 0 0 0.2571 8.3554 0.1383 H 0 0 0 0 0 0 0.0757 5.9154 0.1108 H 0 0 0 0 0 0 1.7070 10.1870 0.1207 H 0 0 0 0 0 0 -3.1481 -2.8834 -0.7961 H 0 0 0 0 0 0 -3.0084 -4.4238 0.0617 H 0 0 0 0 0 0 -3.0966 -2.9071 0.9672 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 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 16 31 1 0 0 0 16 32 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03892123 > 3.73564 > 7.89511e-05 > 1 > ZINC03892123-1660 $$$$ ZINC03892124 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.1233 3.8754 -1.6919 C 0 0 0 0 0 0 -3.4259 3.3942 -1.4690 C 0 0 0 0 0 0 -3.6186 2.1797 -0.7848 C 0 0 0 0 0 0 -2.5120 1.4445 -0.3114 C 0 0 0 0 0 0 -1.1951 1.9332 -0.5121 C 0 0 0 0 0 0 -1.0157 3.1450 -1.2215 C 0 0 0 0 0 0 -0.0249 1.1645 -0.0280 C 0 0 0 0 0 0 1.0085 1.6407 0.5817 N 0 0 0 0 0 0 1.0230 2.9404 0.9740 N 0 0 0 0 0 0 2.0725 3.5640 1.5285 C 0 0 0 0 0 0 3.1805 3.0506 1.6728 O 0 0 0 0 0 0 1.8261 5.0019 1.8883 C 0 0 0 0 0 0 0.5785 5.4163 2.4066 C 0 0 0 0 0 0 0.3645 6.7663 2.7359 C 0 0 0 0 0 0 1.3945 7.7085 2.5604 C 0 0 0 0 0 0 2.6631 7.3159 2.0682 C 0 0 0 0 0 0 2.8612 5.9510 1.7366 C 0 0 0 0 0 0 3.6912 8.3028 1.8935 N 0 0 0 0 0 0 3.3804 9.7281 1.8038 C 0 0 0 0 0 0 4.6702 10.4148 1.3443 C 0 0 0 0 0 0 5.7771 9.4120 1.6580 C 0 0 0 0 0 0 5.0264 8.1086 1.8686 C 0 0 0 0 0 0 5.6309 7.0482 2.0080 O 0 0 0 0 0 0 -2.7379 0.2668 0.3458 O 0 0 0 0 0 0 -1.9720 4.7995 -2.2322 H 0 0 0 0 0 0 -4.2777 3.9515 -1.8323 H 0 0 0 0 0 0 -4.6252 1.8194 -0.6308 H 0 0 0 0 0 0 -0.0195 3.5130 -1.4246 H 0 0 0 0 0 0 -0.0511 0.0879 -0.2004 H 0 0 0 0 0 0 0.1666 3.4528 0.8375 H 0 0 0 0 0 0 -0.2173 4.7032 2.5680 H 0 0 0 0 0 0 -0.5902 7.0802 3.1326 H 0 0 0 0 0 0 1.1939 8.7342 2.8304 H 0 0 0 0 0 0 3.8076 5.6045 1.3451 H 0 0 0 0 0 0 2.5595 9.9175 1.1107 H 0 0 0 0 0 0 3.0897 10.0932 2.7900 H 0 0 0 0 0 0 4.6350 10.6008 0.2698 H 0 0 0 0 0 0 4.8247 11.3727 1.8422 H 0 0 0 0 0 0 6.5030 9.3233 0.8495 H 0 0 0 0 0 0 6.3048 9.6682 2.5770 H 0 0 0 0 0 0 -3.6500 0.0332 0.4237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 M END > ZINC03892124 > 54.8325 > 6.93021e-05 > 1 > ZINC03892124-1661 $$$$ ZINC03892125 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.6705 -3.4164 -2.7133 C 0 0 0 0 0 0 8.2784 -4.6791 -2.5959 C 0 0 0 0 0 0 9.5994 -4.7815 -2.1218 C 0 0 0 0 0 0 10.3162 -3.6243 -1.7522 C 0 0 0 0 0 0 9.7031 -2.3480 -1.8453 C 0 0 0 0 0 0 8.3823 -2.2585 -2.3469 C 0 0 0 0 0 0 10.4486 -1.1259 -1.4633 C 0 0 0 0 0 0 10.0001 -0.1413 -0.7587 N 0 0 0 0 0 0 8.7802 -0.2339 -0.1708 N 0 0 0 0 0 0 8.1839 0.7454 0.5237 C 0 0 0 0 0 0 8.6442 1.8790 0.6542 O 0 0 0 0 0 0 6.8282 0.3931 1.0680 C 0 0 0 0 0 0 5.8325 1.3863 1.1677 C 0 0 0 0 0 0 4.5566 1.0750 1.6760 C 0 0 0 0 0 0 4.2450 -0.2394 2.1005 C 0 0 0 0 0 0 5.2593 -1.2260 2.0254 C 0 0 0 0 0 0 6.5355 -0.9139 1.5187 C 0 0 0 0 0 0 2.9406 -0.5282 2.6231 N 0 0 0 0 0 0 2.0653 0.5241 3.1339 C 0 0 0 0 0 0 0.9107 -0.1942 3.8397 C 0 0 0 0 0 0 0.9382 -1.6166 3.2852 C 0 0 0 0 0 0 2.3118 -1.7215 2.6457 C 0 0 0 0 0 0 2.7280 -2.7928 2.2074 O 0 0 0 0 0 0 11.5986 -3.7628 -1.2983 O 0 0 0 0 0 0 6.6610 -3.3344 -3.0915 H 0 0 0 0 0 0 7.7342 -5.5691 -2.8784 H 0 0 0 0 0 0 10.0543 -5.7583 -2.0469 H 0 0 0 0 0 0 7.9107 -1.2933 -2.4680 H 0 0 0 0 0 0 11.4821 -1.0652 -1.8063 H 0 0 0 0 0 0 8.3078 -1.1185 -0.2713 H 0 0 0 0 0 0 6.0508 2.3960 0.8472 H 0 0 0 0 0 0 3.8242 1.8666 1.7236 H 0 0 0 0 0 0 5.0836 -2.2348 2.3693 H 0 0 0 0 0 0 7.2878 -1.6890 1.4950 H 0 0 0 0 0 0 1.6882 1.1143 2.2972 H 0 0 0 0 0 0 2.5959 1.1923 3.8139 H 0 0 0 0 0 0 -0.0458 0.3003 3.6671 H 0 0 0 0 0 0 1.0839 -0.2146 4.9168 H 0 0 0 0 0 0 0.8051 -2.3703 4.0615 H 0 0 0 0 0 0 0.1780 -1.7643 2.5179 H 0 0 0 0 0 0 11.9032 -4.6565 -1.2636 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 24 41 1 0 0 0 M END > ZINC03892125 > 54.1846 > 9.18675e-05 > 1 > ZINC03892125-1662 $$$$ ZINC03892799 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.2248 -3.2828 0.3391 C 0 0 0 0 0 0 -5.9624 -2.4530 0.4471 C 0 0 0 0 0 0 -6.0276 -1.1156 0.8873 C 0 0 0 0 0 0 -4.8529 -0.3444 0.9877 C 0 0 0 0 0 0 -3.6020 -0.8991 0.6470 C 0 0 0 0 0 0 -3.5426 -2.2405 0.2032 C 0 0 0 0 0 0 -4.7154 -3.0128 0.1039 C 0 0 0 0 0 0 -2.4968 -0.1333 0.7578 N 0 0 0 0 0 0 -1.2768 -0.5398 0.4134 N 0 0 0 0 0 0 -0.2649 0.2430 0.5801 C 0 0 0 0 0 0 1.1041 -0.1694 0.2079 C 0 0 0 0 0 0 1.6811 -1.2125 -0.3056 N 0 0 0 0 0 0 0.8969 -2.3136 -0.6480 C 0 0 0 0 0 0 0.6826 -3.3519 0.2838 C 0 0 0 0 0 0 -0.1209 -4.4562 -0.0587 C 0 0 0 0 0 0 -0.7053 -4.5345 -1.3362 C 0 0 0 0 0 0 -0.4776 -3.5118 -2.2778 C 0 0 0 0 0 0 0.3264 -2.4076 -1.9358 C 0 0 0 0 0 0 -1.4915 -5.6019 -1.6526 O 0 0 0 0 0 0 1.9456 0.8850 0.5143 N 0 0 0 0 0 0 1.4279 2.0411 1.0620 C 0 0 0 0 0 0 2.0529 3.0482 1.3792 O 0 0 0 0 0 0 -0.3447 1.8846 1.2605 S 0 0 0 0 0 0 -7.6684 -3.1657 -0.6498 H 0 0 0 0 0 0 -7.0101 -4.3402 0.4966 H 0 0 0 0 0 0 -7.9585 -2.9749 1.0846 H 0 0 0 0 0 0 -6.9779 -0.6749 1.1508 H 0 0 0 0 0 0 -4.9253 0.6775 1.3285 H 0 0 0 0 0 0 -2.5972 -2.6914 -0.0613 H 0 0 0 0 0 0 -4.6462 -4.0363 -0.2350 H 0 0 0 0 0 0 -2.6405 0.7970 1.1274 H 0 0 0 0 0 0 1.1222 -3.3012 1.2689 H 0 0 0 0 0 0 -0.2929 -5.2420 0.6621 H 0 0 0 0 0 0 -0.9167 -3.5589 -3.2628 H 0 0 0 0 0 0 0.4925 -1.6261 -2.6625 H 0 0 0 0 0 0 -1.8296 -5.5720 -2.5337 H 0 0 0 0 0 0 2.9374 0.8416 0.3512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > ZINC03892799 > 7.20089 > 9.23097e-05 > 1 > ZINC03892799-1663 $$$$ ZINC03892820 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9291 7.1414 5.4718 C 0 0 0 0 0 0 -2.2382 6.5819 4.2456 C 0 0 0 0 0 0 -1.0864 7.2045 3.7342 C 0 0 0 0 0 0 -0.4548 6.6695 2.5987 C 0 0 0 0 0 0 -0.9468 5.5166 1.9589 C 0 0 0 0 0 0 -2.1084 4.8800 2.4756 C 0 0 0 0 0 0 -2.7451 5.4271 3.6196 C 0 0 0 0 0 0 -2.5879 3.7208 1.8017 C 0 0 0 0 0 0 -1.8842 3.2668 0.6633 C 0 0 0 0 0 0 -0.7470 3.9681 0.2429 C 0 0 0 0 0 0 -0.2953 5.0648 0.8677 N 0 0 0 0 0 0 0.0537 3.5066 -0.9548 C 0 0 0 0 0 0 -3.8002 2.9526 2.2473 C 0 0 0 0 0 0 -3.9658 2.6090 3.4168 O 0 0 0 0 0 0 -4.6612 2.6899 1.2547 N 0 0 0 0 0 0 -5.8452 2.0397 1.3995 N 0 0 0 0 0 0 -6.5645 1.7749 0.3609 C 0 0 0 0 0 0 -6.1621 1.9503 -1.0533 C 0 0 0 0 0 0 -4.9038 1.4821 -1.5014 C 0 0 0 0 0 0 -4.5144 1.6311 -2.8462 C 0 0 0 0 0 0 -5.3892 2.2427 -3.7630 C 0 0 0 0 0 0 -6.6512 2.6954 -3.3344 C 0 0 0 0 0 0 -7.0465 2.5465 -1.9882 C 0 0 0 0 0 0 -8.2833 2.9917 -1.6073 O 0 0 0 0 0 0 -5.0294 2.3950 -5.0693 O 0 0 0 0 0 0 -2.6302 6.5822 6.3587 H 0 0 0 0 0 0 -2.6748 8.1905 5.6253 H 0 0 0 0 0 0 -4.0125 7.0698 5.3704 H 0 0 0 0 0 0 -0.6834 8.0886 4.2070 H 0 0 0 0 0 0 0.4281 7.1427 2.1996 H 0 0 0 0 0 0 -3.6277 4.9688 4.0408 H 0 0 0 0 0 0 -2.1894 2.3699 0.1441 H 0 0 0 0 0 0 0.7848 2.7584 -0.6487 H 0 0 0 0 0 0 0.5888 4.3404 -1.4108 H 0 0 0 0 0 0 -0.5966 3.0686 -1.7115 H 0 0 0 0 0 0 -4.4475 3.0380 0.3331 H 0 0 0 0 0 0 -7.5705 1.3900 0.5325 H 0 0 0 0 0 0 -4.2360 0.9859 -0.8117 H 0 0 0 0 0 0 -3.5490 1.2644 -3.1634 H 0 0 0 0 0 0 -7.3128 3.1551 -4.0538 H 0 0 0 0 0 0 -8.7839 3.3895 -2.3037 H 0 0 0 0 0 0 -4.1798 2.0437 -5.2889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03892820 > -8.43368 > 0.000100192 > 1 > ZINC03892820-1664 $$$$ ZINC03892832 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2416 9.1204 4.5252 C 0 0 0 0 0 0 0.2386 7.6097 4.4441 C 0 0 0 0 0 0 -0.9433 6.8805 4.6266 C 0 0 0 0 0 0 -0.9020 5.4715 4.5267 C 0 0 0 0 0 0 0.3486 4.8501 4.2492 C 0 0 0 0 0 0 0.5072 3.4444 4.1423 C 0 0 0 0 0 0 1.7610 2.8630 3.8776 C 0 0 0 0 0 0 2.8838 3.7056 3.7173 C 0 0 0 0 0 0 2.7358 5.0992 3.8262 C 0 0 0 0 0 0 1.4857 5.6861 4.0909 C 0 0 0 0 0 0 1.4208 7.0286 4.1940 N 0 0 0 0 0 0 1.8036 1.4900 3.7955 O 0 0 0 0 0 0 3.0454 0.8723 3.4914 C 0 0 0 0 0 0 -2.1805 4.7029 4.7075 C 0 0 0 0 0 0 -2.5422 3.8391 3.9105 O 0 0 0 0 0 0 -2.8672 5.0554 5.8029 N 0 0 0 0 0 0 -4.0353 4.4915 6.2066 N 0 0 0 0 0 0 -4.6505 4.9570 7.2416 C 0 0 0 0 0 0 -4.3132 6.1957 7.9794 C 0 0 0 0 0 0 -4.0677 7.4004 7.2783 C 0 0 0 0 0 0 -3.7589 8.5881 7.9684 C 0 0 0 0 0 0 -3.7034 8.5847 9.3744 C 0 0 0 0 0 0 -3.9641 7.3976 10.0845 C 0 0 0 0 0 0 -4.2762 6.2055 9.3973 C 0 0 0 0 0 0 -4.5313 5.0713 10.1193 O 0 0 0 0 0 0 -3.4062 9.7255 10.0596 O 0 0 0 0 0 0 0.3387 9.4398 5.5625 H 0 0 0 0 0 0 1.0744 9.5396 3.9591 H 0 0 0 0 0 0 -0.6819 9.5317 4.1182 H 0 0 0 0 0 0 -1.8764 7.3964 4.8014 H 0 0 0 0 0 0 -0.3311 2.7736 4.2562 H 0 0 0 0 0 0 3.8662 3.3092 3.5133 H 0 0 0 0 0 0 3.5921 5.7433 3.7067 H 0 0 0 0 0 0 2.9071 -0.2078 3.4450 H 0 0 0 0 0 0 3.7909 1.0760 4.2611 H 0 0 0 0 0 0 3.4259 1.1975 2.5222 H 0 0 0 0 0 0 -2.4734 5.7584 6.4085 H 0 0 0 0 0 0 -5.4988 4.3852 7.6200 H 0 0 0 0 0 0 -4.1354 7.4202 6.2000 H 0 0 0 0 0 0 -3.5766 9.4948 7.4101 H 0 0 0 0 0 0 -3.9250 7.4156 11.1638 H 0 0 0 0 0 0 -4.4609 5.1827 11.0555 H 0 0 0 0 0 0 -3.2732 10.4886 9.5179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 12 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 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03892832 > -10.3321 > 0.00011304 > 1 > ZINC03892832-1665 $$$$ ZINC03893108 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 2.2355 -2.0217 3.9926 C 0 0 0 0 0 0 0.7836 -1.6232 3.8251 C 0 0 0 0 0 0 0.0520 -1.1304 4.9229 C 0 0 0 0 0 0 -1.2988 -0.7693 4.7639 C 0 0 0 0 0 0 -1.9283 -0.8891 3.5071 C 0 0 0 0 0 0 -1.1925 -1.3711 2.3982 C 0 0 0 0 0 0 0.1589 -1.7437 2.5682 C 0 0 0 0 0 0 -1.7837 -1.4702 1.1947 N 0 0 0 0 0 0 -1.1132 -1.1358 -0.3560 S 0 0 0 0 0 0 -2.2710 -0.8220 -1.2050 O 0 0 0 0 0 0 -0.2281 -2.2695 -0.6624 O 0 0 0 0 0 0 -0.1351 0.3487 -0.0814 C 0 0 0 0 0 0 1.2819 0.2434 -0.1620 C 0 0 0 0 0 0 2.1209 1.3614 0.0805 C 0 0 0 0 0 0 1.5206 2.5912 0.4104 C 0 0 0 0 0 0 0.1365 2.6345 0.4749 C 0 0 0 0 0 0 -0.7550 1.5838 0.2454 C 0 0 0 0 0 0 -2.1238 1.9275 0.3876 C 0 0 0 0 0 0 -2.5118 3.2493 0.7384 C 0 0 0 0 0 0 -1.5448 4.2636 0.9572 C 0 0 0 0 0 0 -0.1852 3.9309 0.8170 C 0 0 0 0 0 0 1.0595 4.7347 0.9724 C 0 0 0 0 0 0 1.1387 5.9216 1.2734 O 0 0 0 0 0 0 2.0558 3.8672 0.7124 N 0 0 0 0 0 0 -3.3850 -0.4822 3.3637 C 0 0 0 0 0 0 2.4877 -2.8537 3.3342 H 0 0 0 0 0 0 2.8868 -1.1817 3.7507 H 0 0 0 0 0 0 2.4403 -2.3320 5.0177 H 0 0 0 0 0 0 0.5204 -1.0318 5.8919 H 0 0 0 0 0 0 -1.8483 -0.3968 5.6161 H 0 0 0 0 0 0 0.7233 -2.1355 1.7343 H 0 0 0 0 0 0 -2.7870 -1.4113 1.1971 H 0 0 0 0 0 0 1.7240 -0.7113 -0.4074 H 0 0 0 0 0 0 3.1951 1.2644 0.0169 H 0 0 0 0 0 0 -2.8904 1.1847 0.2243 H 0 0 0 0 0 0 -3.5613 3.4871 0.8372 H 0 0 0 0 0 0 -1.8352 5.2702 1.2235 H 0 0 0 0 0 0 3.0377 4.0897 0.7305 H 0 0 0 0 0 0 -3.9871 -1.3293 3.0342 H 0 0 0 0 0 0 -3.7947 -0.1297 4.3106 H 0 0 0 0 0 0 -3.4854 0.3239 2.6365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 24 1 0 0 0 15 16 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 22 23 2 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03893108 > 27.6487 > 0.000168253 > 1 > ZINC03893108-1666 $$$$ ZINC03896584 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.4406 12.5424 4.5197 C 0 0 0 0 0 0 3.2503 11.1040 4.0354 C 0 0 0 0 0 0 2.0160 11.0275 3.3379 O 0 0 0 0 0 0 1.6426 9.8158 2.7987 C 0 0 0 0 0 0 0.4218 9.7789 2.0982 C 0 0 0 0 0 0 -0.0428 8.5860 1.5123 C 0 0 0 0 0 0 0.7197 7.3993 1.6144 C 0 0 0 0 0 0 1.9372 7.4291 2.3245 C 0 0 0 0 0 0 2.3997 8.6239 2.9091 C 0 0 0 0 0 0 0.3194 6.1499 1.0709 N 0 0 0 0 0 0 -0.5893 5.8802 0.1179 C 0 0 0 0 0 0 -1.2563 6.7232 -0.4756 O 0 0 0 0 0 0 -0.7839 4.3999 -0.2235 C 0 0 0 0 0 0 0.4806 3.7336 -0.8279 C 0 0 0 0 0 0 0.9131 2.5255 -0.0833 N 0 0 0 0 0 0 0.5709 1.2977 -0.5869 C 0 0 0 0 0 0 -0.0973 1.1193 -1.6073 O 0 0 0 0 0 0 1.0657 0.1606 0.1974 C 0 0 0 0 0 0 1.7921 0.2992 1.3261 C 0 0 0 0 0 0 2.1823 -0.9183 1.9491 C 0 0 0 0 0 0 1.7135 -1.9972 1.2339 C 0 0 0 0 0 0 0.8003 -1.5127 -0.1921 S 0 0 0 0 0 0 2.0702 1.6124 1.7467 N 0 0 0 0 0 0 2.6003 1.7544 2.5934 H 0 0 0 0 0 0 1.6357 2.7061 1.0776 C 0 0 0 0 0 0 1.8837 3.8217 1.5377 O 0 0 0 0 0 0 3.4558 13.2370 3.6796 H 0 0 0 0 0 0 2.6297 12.8396 5.1849 H 0 0 0 0 0 0 4.3789 12.6515 5.0633 H 0 0 0 0 0 0 3.2471 10.4265 4.8906 H 0 0 0 0 0 0 4.0766 10.8255 3.3794 H 0 0 0 0 0 0 -0.1682 10.6792 2.0102 H 0 0 0 0 0 0 -0.9901 8.6064 0.9951 H 0 0 0 0 0 0 2.5315 6.5318 2.4220 H 0 0 0 0 0 0 3.3395 8.5983 3.4379 H 0 0 0 0 0 0 0.8572 5.3480 1.3864 H 0 0 0 0 0 0 -1.6121 4.3132 -0.9288 H 0 0 0 0 0 0 -1.1154 3.8875 0.6802 H 0 0 0 0 0 0 1.3131 4.4392 -0.8788 H 0 0 0 0 0 0 0.2869 3.5129 -1.8793 H 0 0 0 0 0 0 2.7656 -0.9698 2.8579 H 0 0 0 0 0 0 1.8435 -3.0488 1.4502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 25 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03896584 > -0.218024 > 0.000160497 > 1 > ZINC03896584-1667 $$$$ ZINC03899739 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.5437 -0.2992 0.6911 C 0 0 0 0 0 0 -3.3071 0.0754 1.2800 O 0 0 0 0 0 0 -2.3405 0.6297 0.4719 C 0 0 0 0 0 0 -2.4973 0.8502 -0.9222 C 0 0 0 0 0 0 -1.4557 1.4241 -1.6787 C 0 0 0 0 0 0 -0.2600 1.7743 -1.0304 C 0 0 0 0 0 0 -0.0717 1.5661 0.3659 C 0 0 0 0 0 0 -1.1291 0.9905 1.0984 C 0 0 0 0 0 0 1.1845 1.9896 0.7705 N 0 0 0 0 0 0 1.7193 2.4377 -0.3626 C 0 0 0 0 0 0 0.9325 2.3386 -1.4428 N 0 0 0 0 0 0 1.2101 2.6377 -2.3624 H 0 0 0 0 0 0 3.3294 3.1147 -0.5176 S 0 0 0 0 0 0 3.8118 3.1122 1.2422 C 0 0 0 0 0 0 5.2128 3.6582 1.5097 C 0 0 0 0 0 0 5.4822 4.0990 2.6242 O 0 0 0 0 0 0 6.0795 3.6206 0.4826 N 0 0 0 0 0 0 7.4317 4.0737 0.4149 C 0 0 0 0 0 0 8.2507 4.0812 1.5729 C 0 0 0 0 0 0 9.5832 4.5259 1.5166 C 0 0 0 0 0 0 10.1252 4.9642 0.2982 C 0 0 0 0 0 0 9.3325 4.9445 -0.8630 C 0 0 0 0 0 0 7.9907 4.4941 -0.8312 C 0 0 0 0 0 0 7.2266 4.4886 -2.1012 N 0 3 0 0 0 0 7.5475 5.2962 -2.9674 O 0 0 0 0 0 0 6.3262 3.6664 -2.2490 O 0 5 0 0 0 0 -5.0551 0.5610 0.2572 H 0 0 0 0 0 0 -4.4049 -1.0634 -0.0747 H 0 0 0 0 0 0 -5.1952 -0.7168 1.4586 H 0 0 0 0 0 0 -3.4112 0.5858 -1.4335 H 0 0 0 0 0 0 -1.5809 1.5892 -2.7377 H 0 0 0 0 0 0 -1.0047 0.8256 2.1565 H 0 0 0 0 0 0 3.0921 3.7047 1.8087 H 0 0 0 0 0 0 3.7624 2.0944 1.6302 H 0 0 0 0 0 0 5.6628 3.3259 -0.3948 H 0 0 0 0 0 0 7.8726 3.7434 2.5268 H 0 0 0 0 0 0 10.1872 4.5304 2.4129 H 0 0 0 0 0 0 11.1485 5.3095 0.2527 H 0 0 0 0 0 0 9.7637 5.2749 -1.7972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 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 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03899739 > -16.5555 > 0.000127913 > 1 > ZINC03899739-1668 $$$$ ZINC03899739 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.2281 -1.2933 0.2452 C 0 0 0 0 0 0 -3.0385 0.0939 0.4925 O 0 0 0 0 0 0 -1.8166 0.6567 0.2068 C 0 0 0 0 0 0 -0.7151 -0.0617 -0.3283 C 0 0 0 0 0 0 0.5199 0.5659 -0.6037 C 0 0 0 0 0 0 0.6041 1.9254 -0.3256 C 0 0 0 0 0 0 -0.4830 2.6469 0.2072 C 0 0 0 0 0 0 -1.7022 2.0363 0.4813 C 0 0 0 0 0 0 1.2411 4.0640 -0.0559 C 0 0 0 0 0 0 1.6451 2.8364 -0.4694 N 0 0 0 0 0 0 2.6018 2.6598 -0.7986 H 0 0 0 0 0 0 2.1920 5.5495 -0.0267 S 0 0 0 0 0 0 3.5180 5.4042 -1.2668 C 0 0 0 0 0 0 4.5288 4.3097 -0.9311 C 0 0 0 0 0 0 4.2052 3.1346 -1.1185 O 0 0 0 0 0 0 5.6889 4.7029 -0.3848 N 0 0 0 0 0 0 6.7906 3.9093 0.0555 C 0 0 0 0 0 0 7.1053 2.6922 -0.6006 C 0 0 0 0 0 0 8.1939 1.9064 -0.1838 C 0 0 0 0 0 0 8.9920 2.3282 0.8911 C 0 0 0 0 0 0 8.7040 3.5422 1.5397 C 0 0 0 0 0 0 7.6172 4.3541 1.1350 C 0 0 0 0 0 0 7.3816 5.6263 1.8628 N 0 3 0 0 0 0 7.8292 5.7304 2.9991 O 0 0 0 0 0 0 6.7483 6.5204 1.3050 O 0 5 0 0 0 0 -3.1034 -1.5324 -0.8118 H 0 0 0 0 0 0 -2.5450 -1.9029 0.8385 H 0 0 0 0 0 0 -4.2438 -1.5726 0.5262 H 0 0 0 0 0 0 -0.7974 -1.1192 -0.5394 H 0 0 0 0 0 0 1.3474 -0.0003 -1.0102 H 0 0 0 0 0 0 -2.5505 2.5670 0.8904 H 0 0 0 0 0 0 3.0756 5.1953 -2.2416 H 0 0 0 0 0 0 4.0232 6.3671 -1.3556 H 0 0 0 0 0 0 5.7626 5.6889 -0.1540 H 0 0 0 0 0 0 6.5254 2.3431 -1.4423 H 0 0 0 0 0 0 8.4208 0.9802 -0.6936 H 0 0 0 0 0 0 9.8310 1.7265 1.2132 H 0 0 0 0 0 0 9.3357 3.8580 2.3585 H 0 0 0 0 0 0 -0.0471 3.9632 0.3631 N 0 3 0 0 0 0 -0.5749 4.7457 0.7291 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 39 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 23 24 2 0 0 0 23 25 1 0 0 0 39 40 1 0 0 0 M CHG 3 23 1 25 -1 39 1 M END > ZINC03899739 > 9.33404 > 8.62616e-05 > 1 > ZINC03899739-1669 $$$$ ZINC03899739 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.9005 0.4780 -0.3084 C 0 0 0 0 0 0 -4.0517 1.6132 -0.2206 O 0 0 0 0 0 0 -2.6933 1.4061 -0.1531 C 0 0 0 0 0 0 -2.0772 0.1268 -0.1680 C 0 0 0 0 0 0 -0.6729 0.0006 -0.0950 C 0 0 0 0 0 0 0.1432 1.1452 -0.0056 C 0 0 0 0 0 0 -0.4890 2.4210 0.0084 C 0 0 0 0 0 0 -1.8859 2.5572 -0.0641 C 0 0 0 0 0 0 0.5683 3.3092 0.1012 N 0 0 0 0 0 0 1.6939 2.5831 0.1370 C 0 0 0 0 0 0 1.5195 1.2649 0.0747 N 0 0 0 0 0 0 0.5507 4.3146 0.1395 H 0 0 0 0 0 0 3.2472 3.3889 0.2518 S 0 0 0 0 0 0 4.3227 1.9207 0.3850 C 0 0 0 0 0 0 5.8112 2.2380 0.5153 C 0 0 0 0 0 0 6.5663 1.3865 0.9779 O 0 0 0 0 0 0 6.2067 3.4566 0.1077 N 0 0 0 0 0 0 7.5070 4.0460 0.1278 C 0 0 0 0 0 0 8.6684 3.2390 0.0200 C 0 0 0 0 0 0 9.9532 3.8095 0.0391 C 0 0 0 0 0 0 10.1010 5.2002 0.1580 C 0 0 0 0 0 0 8.9592 6.0162 0.2462 C 0 0 0 0 0 0 7.6558 5.4641 0.2218 C 0 0 0 0 0 0 6.5036 6.3928 0.3027 N 0 3 0 0 0 0 6.6697 7.4644 0.8769 O 0 0 0 0 0 0 5.4428 6.0703 -0.2254 O 0 5 0 0 0 0 -4.7000 -0.1006 -1.2111 H 0 0 0 0 0 0 -4.7962 -0.1661 0.5658 H 0 0 0 0 0 0 -5.9384 0.8076 -0.3524 H 0 0 0 0 0 0 -2.6625 -0.7780 -0.2351 H 0 0 0 0 0 0 -0.2084 -0.9728 -0.1064 H 0 0 0 0 0 0 -2.3505 3.5306 -0.0524 H 0 0 0 0 0 0 4.0157 1.3332 1.2511 H 0 0 0 0 0 0 4.1839 1.2899 -0.4935 H 0 0 0 0 0 0 5.4410 4.0721 -0.1479 H 0 0 0 0 0 0 8.5957 2.1660 -0.0820 H 0 0 0 0 0 0 10.8249 3.1750 -0.0368 H 0 0 0 0 0 0 11.0877 5.6414 0.1761 H 0 0 0 0 0 0 9.0853 7.0864 0.3274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 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 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03899739 > -17.1083 > 8.44811e-05 > 1 > ZINC03899739-1670 $$$$ ZINC03899983 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 -6.0097 -3.0385 -4.1940 C 0 0 0 0 0 0 -5.5448 -1.9547 -3.2312 C 0 0 0 0 0 0 -4.4763 -2.0933 -2.6427 O 0 0 0 0 0 0 -6.3582 -0.8915 -3.1092 N 0 0 0 0 0 0 -6.2060 0.2677 -2.3000 C 0 0 0 0 0 0 -6.9748 1.4005 -2.6408 C 0 0 0 0 0 0 -6.8868 2.5806 -1.8789 C 0 0 0 0 0 0 -6.0270 2.6438 -0.7622 C 0 0 0 0 0 0 -5.2763 1.5076 -0.4016 C 0 0 0 0 0 0 -5.3635 0.3272 -1.1636 C 0 0 0 0 0 0 -5.9347 3.7623 -0.0202 N 0 0 0 0 0 0 -5.7960 5.1177 -0.2734 C 0 0 0 0 0 0 -6.1181 5.9380 0.6697 N 0 0 0 0 0 0 -5.9651 7.2997 0.4160 C 0 0 0 0 0 0 -4.7454 7.9460 0.7039 C 0 0 0 0 0 0 -4.5938 9.3245 0.4606 C 0 0 0 0 0 0 -5.6667 10.0787 -0.0730 C 0 0 0 0 0 0 -6.8931 9.4314 -0.3354 C 0 0 0 0 0 0 -7.0427 8.0530 -0.0919 C 0 0 0 0 0 0 -5.6021 11.4758 -0.3319 N 0 0 0 0 0 0 -4.5283 12.2766 -0.4441 C 0 0 0 0 0 0 -3.3601 11.9102 -0.3536 O 0 0 0 0 0 0 -4.8254 13.7436 -0.7233 C 0 0 0 0 0 0 -5.1636 5.5383 -1.9511 S 0 0 0 0 0 0 -3.8257 4.3404 -2.2216 C 0 0 0 0 0 0 -6.0811 -2.6458 -5.2081 H 0 0 0 0 0 0 -5.3014 -3.8677 -4.2010 H 0 0 0 0 0 0 -6.9828 -3.4274 -3.8944 H 0 0 0 0 0 0 -7.1643 -0.8971 -3.7126 H 0 0 0 0 0 0 -7.6352 1.3811 -3.4952 H 0 0 0 0 0 0 -7.4784 3.4407 -2.1591 H 0 0 0 0 0 0 -4.6181 1.5303 0.4550 H 0 0 0 0 0 0 -4.7762 -0.5238 -0.8523 H 0 0 0 0 0 0 -6.0193 3.5513 0.9624 H 0 0 0 0 0 0 -3.9182 7.3840 1.1113 H 0 0 0 0 0 0 -3.6453 9.7800 0.7003 H 0 0 0 0 0 0 -7.7326 9.9827 -0.7314 H 0 0 0 0 0 0 -7.9859 7.5699 -0.3001 H 0 0 0 0 0 0 -6.4888 11.9239 -0.4927 H 0 0 0 0 0 0 -5.3413 13.8553 -1.6767 H 0 0 0 0 0 0 -5.4442 14.1674 0.0675 H 0 0 0 0 0 0 -3.8978 14.3151 -0.7707 H 0 0 0 0 0 0 -3.2550 4.1890 -1.3054 H 0 0 0 0 0 0 -4.2102 3.3812 -2.5638 H 0 0 0 0 0 0 -3.1483 4.7167 -2.9874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03899983 > -17.1984 > 9.63243e-05 > 1 > ZINC03899983-1671 $$$$ ZINC03900317 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 6.7826 1.7399 -3.8331 C 0 0 0 0 0 0 5.4276 1.3457 -3.2670 C 0 0 0 0 0 0 4.9795 0.2105 -3.4231 O 0 0 0 0 0 0 4.8323 2.3646 -2.6090 O 0 0 0 0 0 0 3.5940 2.2088 -2.0321 C 0 0 0 0 0 0 3.4458 2.4919 -0.6595 C 0 0 0 0 0 0 2.1883 2.3706 -0.0369 C 0 0 0 0 0 0 1.0570 1.9806 -0.7816 C 0 0 0 0 0 0 1.2037 1.6953 -2.1567 C 0 0 0 0 0 0 2.4600 1.8184 -2.7807 C 0 0 0 0 0 0 -0.2425 1.8543 -0.0989 C 0 0 0 0 0 0 -1.4622 2.3734 -0.4200 C 0 0 0 0 0 0 -1.7310 3.2963 -1.5203 C 0 0 0 0 0 0 -2.8376 3.4542 -2.0261 O 0 0 0 0 0 0 -0.7117 4.0475 -1.9084 N 0 0 0 0 0 0 -2.6511 2.0930 0.2642 N 0 0 0 0 0 0 -2.8638 1.5227 1.4610 C 0 0 0 0 0 0 -1.9845 1.1323 2.2259 O 0 0 0 0 0 0 -4.3169 1.4003 1.8222 C 0 0 0 0 0 0 -5.2080 0.8059 0.8966 C 0 0 0 0 0 0 -6.5731 0.6539 1.2066 C 0 0 0 0 0 0 -7.0625 1.0930 2.4496 C 0 0 0 0 0 0 -6.1858 1.6842 3.3782 C 0 0 0 0 0 0 -4.8179 1.8416 3.0760 C 0 0 0 0 0 0 -3.8184 2.6200 4.2553 Cl 0 0 0 0 0 0 7.4560 2.0327 -3.0282 H 0 0 0 0 0 0 7.2258 0.9014 -4.3699 H 0 0 0 0 0 0 6.6743 2.5766 -4.5225 H 0 0 0 0 0 0 4.3038 2.7968 -0.0781 H 0 0 0 0 0 0 2.0948 2.5798 1.0197 H 0 0 0 0 0 0 0.3514 1.3755 -2.7396 H 0 0 0 0 0 0 2.5547 1.5979 -3.8342 H 0 0 0 0 0 0 -0.1706 1.1988 0.7541 H 0 0 0 0 0 0 0.1934 3.8996 -1.4865 H 0 0 0 0 0 0 -0.8578 4.7239 -2.6390 H 0 0 0 0 0 0 -3.4665 2.4389 -0.2257 H 0 0 0 0 0 0 -4.8437 0.4471 -0.0560 H 0 0 0 0 0 0 -7.2432 0.1949 0.4932 H 0 0 0 0 0 0 -8.1089 0.9768 2.6925 H 0 0 0 0 0 0 -6.5633 2.0257 4.3310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03900317 > -25.443 > 0.000113362 > 1 > ZINC03900317-1672 $$$$ ZINC03900335 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2772 -1.9245 -3.8427 C 0 0 0 0 0 0 3.6449 -1.3439 -2.7116 O 0 0 0 0 0 0 4.2679 -1.4386 -1.4834 C 0 0 0 0 0 0 5.4081 -2.2525 -1.2587 C 0 0 0 0 0 0 5.9842 -2.3481 0.0218 C 0 0 0 0 0 0 5.4313 -1.6351 1.0989 C 0 0 0 0 0 0 4.3014 -0.8239 0.8914 C 0 0 0 0 0 0 3.7168 -0.7183 -0.3916 C 0 0 0 0 0 0 2.5196 0.1670 -0.5748 C 0 0 0 0 0 0 2.5078 1.0766 -1.4019 O 0 0 0 0 0 0 1.4902 -0.1461 0.2264 N 0 0 0 0 0 0 0.1753 0.3588 0.2311 C 0 0 0 0 0 0 -0.8577 -0.5177 0.2262 C 0 0 0 0 0 0 -0.7923 -1.9865 0.1065 C 0 0 0 0 0 0 0.0919 -2.6330 -0.8024 C 0 0 0 0 0 0 0.1561 -4.0426 -0.8803 C 0 0 0 0 0 0 -0.6829 -4.7828 -0.0345 C 0 0 0 0 0 0 -1.5476 -4.1661 0.8443 C 0 0 0 0 0 0 -1.6289 -2.7679 0.9398 C 0 0 0 0 0 0 -2.2388 -5.1065 1.5369 O 0 0 0 0 0 0 -1.7855 -6.3467 1.0576 C 0 0 0 0 0 0 -0.8040 -6.1295 0.0762 O 0 0 0 0 0 0 -0.1643 1.7885 0.3486 C 0 0 0 0 0 0 -1.2336 2.2044 0.7983 O 0 0 0 0 0 0 0.7826 2.6498 -0.0447 N 0 0 0 0 0 0 0.5843 4.0290 0.0423 N 0 0 0 0 0 0 5.2865 -1.5343 -3.9814 H 0 0 0 0 0 0 4.3151 -3.0115 -3.7633 H 0 0 0 0 0 0 3.7047 -1.6802 -4.7374 H 0 0 0 0 0 0 5.8596 -2.8246 -2.0545 H 0 0 0 0 0 0 6.8528 -2.9719 0.1767 H 0 0 0 0 0 0 5.8770 -1.7061 2.0811 H 0 0 0 0 0 0 3.8933 -0.2669 1.7230 H 0 0 0 0 0 0 1.6186 -0.9959 0.7531 H 0 0 0 0 0 0 -1.8669 -0.1284 0.2868 H 0 0 0 0 0 0 0.7155 -2.0517 -1.4666 H 0 0 0 0 0 0 0.8226 -4.5365 -1.5719 H 0 0 0 0 0 0 -2.3114 -2.3087 1.6401 H 0 0 0 0 0 0 -1.3608 -6.9243 1.8795 H 0 0 0 0 0 0 -2.6207 -6.8979 0.6235 H 0 0 0 0 0 0 1.5979 2.2940 -0.5446 H 0 0 0 0 0 0 -0.4233 4.1920 0.0519 H 0 0 0 0 0 0 0.9491 4.3603 0.9329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03900335 > 27.2283 > 4.17291e-05 > 1 > ZINC03900335-1673 $$$$ ZINC03900725 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.1877 13.4092 -0.0077 C 0 0 0 0 0 0 6.2860 12.5169 -0.0321 O 0 0 0 0 0 0 6.0424 11.1565 -0.0313 C 0 0 0 0 0 0 4.7390 10.6028 -0.0068 C 0 0 0 0 0 0 4.5406 9.2077 -0.0095 C 0 0 0 0 0 0 5.6615 8.3539 -0.0355 C 0 0 0 0 0 0 6.9682 8.8774 -0.0572 C 0 0 0 0 0 0 7.1575 10.2849 -0.0573 C 0 0 0 0 0 0 8.0881 7.9228 -0.0822 N 0 3 0 0 0 0 8.3808 7.4154 -1.1646 O 0 0 0 0 0 0 8.5540 7.5520 0.9945 O 0 5 0 0 0 0 3.1673 8.6806 0.0152 C 0 0 0 0 0 0 2.9092 7.4201 0.0165 N 0 0 0 0 0 0 1.6323 7.0649 0.0399 N 0 0 0 0 0 0 1.2589 5.7288 0.0424 C 0 0 0 0 0 0 -0.0278 5.3733 0.0652 N 0 0 0 0 0 0 -0.1258 3.9854 0.0623 C 0 0 0 0 0 0 -1.3180 3.2281 0.0820 C 0 0 0 0 0 0 -1.2922 1.8192 0.0767 C 0 0 0 0 0 0 -0.0609 1.1367 0.0515 C 0 0 0 0 0 0 1.1448 1.8635 0.0315 C 0 0 0 0 0 0 1.1073 3.2702 0.0369 C 0 0 0 0 0 0 2.4464 4.4111 0.0159 S 0 0 0 0 0 0 4.5552 13.2840 -0.8870 H 0 0 0 0 0 0 4.5910 13.2791 0.8957 H 0 0 0 0 0 0 5.5619 14.4325 -0.0124 H 0 0 0 0 0 0 3.8733 11.2434 0.0133 H 0 0 0 0 0 0 5.5377 7.2816 -0.0384 H 0 0 0 0 0 0 2.3533 9.4073 0.0329 H 0 0 0 0 0 0 0.8871 7.7447 0.0556 H 0 0 0 0 0 0 -2.2593 3.7543 0.1013 H 0 0 0 0 0 0 -2.2186 1.2625 0.0921 H 0 0 0 0 0 0 -0.0412 0.0551 0.0474 H 0 0 0 0 0 0 2.0985 1.3561 0.0119 H 0 0 0 0 0 0 8.4164 10.8217 -0.0876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 M CHG 3 9 1 11 -1 35 -1 M END > ZINC03900725 > 36.3918 > 0.000105924 > 1 > ZINC03900725-1674 $$$$ ZINC03900896 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -1.4588 1.9887 0.2100 C 0 0 0 0 0 0 -0.0533 1.4271 0.0909 C 0 0 0 0 0 0 1.0943 2.2424 0.0731 C 0 0 0 0 0 0 1.0349 3.6500 0.1639 C 0 0 0 0 0 0 2.2127 4.4191 0.1402 C 0 0 0 0 0 0 3.4602 3.7605 0.0235 C 0 0 0 0 0 0 3.5139 2.3558 -0.0665 C 0 0 0 0 0 0 2.3380 1.5867 -0.0421 C 0 0 0 0 0 0 2.4052 0.2426 -0.1289 N 0 0 0 0 0 0 1.2574 -0.4240 -0.1027 C 0 0 0 0 0 0 0.0452 0.0866 0.0002 N 0 0 0 0 0 0 1.2670 -1.8060 -0.1976 N 0 0 0 0 0 0 2.3230 -2.6561 -0.3147 C 0 0 0 0 0 0 4.7842 -3.0853 -0.3479 C 0 0 1 0 0 0 5.0305 -3.2997 0.6937 H 0 0 0 0 0 0 4.4692 -4.4197 -1.0363 C 0 0 0 0 0 0 3.0846 -4.9549 -0.6782 C 0 0 0 0 0 0 2.8001 -6.1461 -0.6659 O 0 0 0 0 0 0 2.0676 -3.9823 -0.4280 N 0 0 0 0 0 0 5.9854 -2.3885 -0.9617 C 0 0 0 0 0 0 5.8390 -1.5618 -2.0993 C 0 0 0 0 0 0 6.9620 -0.9234 -2.6602 C 0 0 0 0 0 0 8.2357 -1.1091 -2.0905 C 0 0 0 0 0 0 8.3876 -1.9350 -0.9609 C 0 0 0 0 0 0 7.2660 -2.5746 -0.3984 C 0 0 0 0 0 0 2.0580 5.7817 0.2338 O 0 0 0 0 0 0 3.2213 6.5974 0.2162 C 0 0 0 0 0 0 -1.5681 2.5483 1.1394 H 0 0 0 0 0 0 -1.6739 2.6576 -0.6238 H 0 0 0 0 0 0 -2.2092 1.1973 0.2060 H 0 0 0 0 0 0 0.0915 4.1685 0.2529 H 0 0 0 0 0 0 4.3873 4.3132 0.0012 H 0 0 0 0 0 0 4.4727 1.8698 -0.1556 H 0 0 0 0 0 0 0.3100 -2.1257 -0.1821 H 0 0 0 0 0 0 5.2179 -5.1658 -0.7657 H 0 0 0 0 0 0 4.5204 -4.3131 -2.1207 H 0 0 0 0 0 0 1.1179 -4.2948 -0.2911 H 0 0 0 0 0 0 4.8719 -1.4123 -2.5571 H 0 0 0 0 0 0 6.8515 -0.2932 -3.5318 H 0 0 0 0 0 0 9.0986 -0.6212 -2.5227 H 0 0 0 0 0 0 9.3682 -2.0784 -0.5283 H 0 0 0 0 0 0 7.4031 -3.2067 0.4678 H 0 0 0 0 0 0 3.8795 6.3732 1.0567 H 0 0 0 0 0 0 3.7742 6.4851 -0.7174 H 0 0 0 0 0 0 2.9276 7.6439 0.2996 H 0 0 0 0 0 0 3.6004 -2.2233 -0.3093 N 0 3 0 0 0 0 3.7513 -1.2142 -0.2294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 46 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 14 46 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 37 1 0 0 0 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 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC03900896 > 14_S_46_20_16_15 > -83.9769 > 7.65871e-05 > 1 > 14_S_46_20_16_15 > 14_S_46_20_16_15 > ZINC03900896-1675 $$$$ ZINC03902931 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.2628 1.9053 1.2791 C 0 0 0 0 0 0 -0.9450 1.8683 1.7951 O 0 0 0 0 0 0 0.1039 1.6217 0.9294 C 0 0 0 0 0 0 -0.0730 1.4020 -0.4565 C 0 0 0 0 0 0 1.0284 1.1538 -1.3026 C 0 0 0 0 0 0 2.3253 1.1255 -0.7514 C 0 0 0 0 0 0 2.5344 1.3410 0.6275 C 0 0 0 0 0 0 1.4133 1.5898 1.4663 C 0 0 0 0 0 0 3.9056 1.3055 1.1774 C 0 0 0 0 0 0 4.9556 1.0845 0.4614 N 0 0 0 0 0 0 6.1050 1.0883 1.1189 N 0 0 0 0 0 0 7.3094 0.8640 0.4679 C 0 0 0 0 0 0 8.4324 0.8834 1.2001 N 0 0 0 0 0 0 8.4648 1.0491 2.1883 H 0 0 0 0 0 0 9.4792 0.6366 0.3304 C 0 0 0 0 0 0 10.8746 0.5310 0.4800 C 0 0 0 0 0 0 11.6636 0.2627 -0.6570 C 0 0 0 0 0 0 11.0555 0.1041 -1.9211 C 0 0 0 0 0 0 9.6545 0.2122 -2.0588 C 0 0 0 0 0 0 8.8422 0.4801 -0.9365 C 0 0 0 0 0 0 7.4727 0.6266 -0.8328 N 0 0 0 0 0 0 0.8231 0.9270 -2.7457 N 0 3 0 0 0 0 -0.3240 0.9601 -3.1859 O 0 0 0 0 0 0 1.8028 0.7137 -3.4544 O 0 5 0 0 0 0 -2.3773 2.6983 0.5393 H 0 0 0 0 0 0 -2.5433 0.9485 0.8375 H 0 0 0 0 0 0 -2.9573 2.1100 2.0933 H 0 0 0 0 0 0 -1.0569 1.4201 -0.8939 H 0 0 0 0 0 0 3.1718 0.9360 -1.3947 H 0 0 0 0 0 0 4.0025 1.4794 2.2507 H 0 0 0 0 0 0 6.0874 1.2594 2.1121 H 0 0 0 0 0 0 11.3344 0.6531 1.4483 H 0 0 0 0 0 0 12.7377 0.1779 -0.5626 H 0 0 0 0 0 0 11.6639 -0.1016 -2.7908 H 0 0 0 0 0 0 9.1776 0.0931 -3.0191 H 0 0 0 0 0 0 1.5762 1.8040 2.8118 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 3 22 1 24 -1 36 -1 M END > ZINC03902931 > -13.8715 > 0.000184366 > 1 > ZINC03902931-1676 $$$$ ZINC03902931 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.0455 4.3556 -0.0143 C 0 0 0 0 0 0 2.1518 3.4884 0.1658 O 0 0 0 0 0 0 1.9359 2.1247 0.1366 C 0 0 0 0 0 0 0.6745 1.5391 -0.1311 C 0 0 0 0 0 0 0.5093 0.1359 -0.1642 C 0 0 0 0 0 0 1.6233 -0.6944 0.0808 C 0 0 0 0 0 0 2.8794 -0.1297 0.3601 C 0 0 0 0 0 0 3.0430 1.2794 0.3804 C 0 0 0 0 0 0 4.0410 -0.9807 0.5991 C 0 0 0 0 0 0 4.6740 -1.5258 -0.3823 N 0 0 0 0 0 0 5.9851 -1.7074 -0.2339 N 0 0 0 0 0 0 6.8502 -0.6613 -0.1846 C 0 0 0 0 0 0 8.1919 -0.7645 -0.3724 N 0 0 0 0 0 0 8.6809 -1.6267 -0.5504 H 0 0 0 0 0 0 8.7471 0.5150 -0.2671 C 0 0 0 0 0 0 10.0617 0.9676 -0.3726 C 0 0 0 0 0 0 10.2680 2.3566 -0.2059 C 0 0 0 0 0 0 9.1957 3.2381 0.0546 C 0 0 0 0 0 0 7.8701 2.7676 0.1590 C 0 0 0 0 0 0 7.6806 1.4028 -0.0077 C 0 0 0 0 0 0 -0.8104 -0.4557 -0.4541 N 0 3 0 0 0 0 -1.7541 0.2985 -0.6733 O 0 0 0 0 0 0 -0.9096 -1.6795 -0.4640 O 0 5 0 0 0 0 0.6016 4.2332 -1.0029 H 0 0 0 0 0 0 0.2846 4.1943 0.7502 H 0 0 0 0 0 0 1.3840 5.3879 0.0698 H 0 0 0 0 0 0 -0.1875 2.1569 -0.3230 H 0 0 0 0 0 0 1.5173 -1.7686 0.0533 H 0 0 0 0 0 0 4.4431 -1.0043 1.6133 H 0 0 0 0 0 0 6.3612 -2.5704 -0.5959 H 0 0 0 0 0 0 10.8936 0.3077 -0.5709 H 0 0 0 0 0 0 11.2699 2.7603 -0.2782 H 0 0 0 0 0 0 9.3873 4.2966 0.1778 H 0 0 0 0 0 0 7.0261 3.4208 0.3592 H 0 0 0 0 0 0 4.2759 1.8377 0.6208 O 0 5 0 0 0 0 6.5301 0.6390 0.0331 N 0 3 0 0 0 0 5.5605 1.0217 0.2237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 21 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 35 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 36 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 36 37 1 0 0 0 M CHG 4 21 1 23 -1 35 -1 36 1 M END > ZINC03902931 > -46.793 > 6.28831e-05 > 1 > ZINC03902931-1677 $$$$ ZINC03903110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.6250 -9.0226 -0.3601 C 0 0 0 0 0 0 8.3390 -9.4387 0.0733 O 0 0 0 0 0 0 7.3062 -8.5248 0.0433 C 0 0 0 0 0 0 7.4574 -7.1862 -0.3945 C 0 0 0 0 0 0 6.3599 -6.3066 -0.3988 C 0 0 0 0 0 0 5.0907 -6.7462 0.0339 C 0 0 0 0 0 0 4.9385 -8.0789 0.4700 C 0 0 0 0 0 0 6.0380 -8.9740 0.4783 C 0 0 0 0 0 0 5.9501 -10.2872 0.8935 O 0 0 0 0 0 0 4.6939 -10.7816 1.3316 C 0 0 0 0 0 0 3.9248 -5.8481 0.0407 C 0 0 0 0 0 0 4.0027 -4.6246 -0.3446 N 0 0 0 0 0 0 2.8701 -3.8822 -0.2991 N 0 0 0 0 0 0 2.7964 -2.5894 -0.6627 C 0 0 0 0 0 0 3.7767 -1.9631 -1.0632 O 0 0 0 0 0 0 1.4448 -2.0454 -0.5279 C 0 0 0 0 0 0 0.3779 -2.7797 -0.9295 C 0 0 0 0 0 0 -0.9846 -2.2656 -0.8778 C 0 0 0 0 0 0 -1.1154 -1.0010 -0.4453 N 0 0 0 0 0 0 -0.0598 -0.1673 -0.0037 C 0 0 0 0 0 0 1.2668 -0.6583 -0.0171 C 0 0 0 0 0 0 2.2994 0.1794 0.4748 C 0 0 0 0 0 0 2.0110 1.4775 0.9395 C 0 0 0 0 0 0 0.6880 1.9559 0.9291 C 0 0 0 0 0 0 -0.3507 1.1315 0.4600 C 0 0 0 0 0 0 -1.9709 -2.9217 -1.1916 O 0 0 0 0 0 0 9.6123 -8.7106 -1.4052 H 0 0 0 0 0 0 10.0105 -8.2101 0.2571 H 0 0 0 0 0 0 10.3197 -9.8582 -0.2749 H 0 0 0 0 0 0 8.4079 -6.8056 -0.7340 H 0 0 0 0 0 0 6.5017 -5.2895 -0.7379 H 0 0 0 0 0 0 3.9634 -8.4023 0.7981 H 0 0 0 0 0 0 4.3336 -10.2370 2.2053 H 0 0 0 0 0 0 3.9471 -10.7325 0.5381 H 0 0 0 0 0 0 4.8011 -11.8278 1.6177 H 0 0 0 0 0 0 2.9731 -6.2542 0.3877 H 0 0 0 0 0 0 2.0430 -4.3444 0.0436 H 0 0 0 0 0 0 0.5082 -3.7672 -1.3472 H 0 0 0 0 0 0 3.3275 -0.1499 0.5035 H 0 0 0 0 0 0 2.8106 2.1067 1.3036 H 0 0 0 0 0 0 0.4706 2.9525 1.2854 H 0 0 0 0 0 0 -1.3654 1.5022 0.4644 H 0 0 0 0 0 0 -2.0535 -0.6352 -0.4184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 26 2 0 0 0 19 43 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 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 42 1 0 0 0 M END > ZINC03903110 > 11.1405 > 0.000112487 > 1 > ZINC03903110-1678 $$$$ ZINC03903110 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.5680 -9.0885 -0.5488 C 0 0 0 0 0 0 8.3227 -9.4476 0.0302 O 0 0 0 0 0 0 7.2960 -8.5267 0.0082 C 0 0 0 0 0 0 7.4124 -7.2373 -0.5665 C 0 0 0 0 0 0 6.3233 -6.3475 -0.5541 C 0 0 0 0 0 0 5.0971 -6.7277 0.0320 C 0 0 0 0 0 0 4.9798 -8.0112 0.6051 C 0 0 0 0 0 0 6.0714 -8.9159 0.5983 C 0 0 0 0 0 0 6.0162 -10.1829 1.1426 O 0 0 0 0 0 0 4.8108 -10.6093 1.7586 C 0 0 0 0 0 0 3.9402 -5.8182 0.0587 C 0 0 0 0 0 0 3.9879 -4.6369 -0.4454 N 0 0 0 0 0 0 2.8662 -3.8798 -0.3704 N 0 0 0 0 0 0 2.7743 -2.6161 -0.8096 C 0 0 0 0 0 0 3.7041 -1.9899 -1.3152 O 0 0 0 0 0 0 1.4160 -2.0066 -0.6221 C 0 0 0 0 0 0 0.2910 -2.7165 -1.0955 C 0 0 0 0 0 0 -0.9803 -2.1586 -0.9293 C 0 0 0 0 0 0 -1.1837 -0.9825 -0.3270 N 0 0 0 0 0 0 -0.1281 -0.2788 0.1269 C 0 0 0 0 0 0 1.2095 -0.7453 0.0033 C 0 0 0 0 0 0 2.2709 0.0459 0.5152 C 0 0 0 0 0 0 2.0116 1.2816 1.1358 C 0 0 0 0 0 0 0.6905 1.7422 1.2563 C 0 0 0 0 0 0 -0.3644 0.9603 0.7538 C 0 0 0 0 0 0 -2.0673 -2.8268 -1.3944 O 0 0 0 0 0 0 9.4661 -8.8743 -1.6134 H 0 0 0 0 0 0 10.0085 -8.2270 -0.0452 H 0 0 0 0 0 0 10.2643 -9.9207 -0.4460 H 0 0 0 0 0 0 8.3296 -6.9032 -1.0256 H 0 0 0 0 0 0 6.4387 -5.3688 -0.9994 H 0 0 0 0 0 0 4.0377 -8.2898 1.0503 H 0 0 0 0 0 0 4.5478 -9.9725 2.6042 H 0 0 0 0 0 0 3.9846 -10.6295 1.0468 H 0 0 0 0 0 0 4.9420 -11.6224 2.1385 H 0 0 0 0 0 0 3.0225 -6.1781 0.5271 H 0 0 0 0 0 0 2.0582 -4.2970 0.0643 H 0 0 0 0 0 0 0.4171 -3.6637 -1.5993 H 0 0 0 0 0 0 3.3007 -0.2709 0.4372 H 0 0 0 0 0 0 2.8301 1.8782 1.5165 H 0 0 0 0 0 0 0.4858 2.6915 1.7307 H 0 0 0 0 0 0 -1.3828 1.3057 0.8422 H 0 0 0 0 0 0 -1.8780 -3.3814 -2.1315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 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 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03903110 > -27.8408 > 9.87155e-05 > 1 > ZINC03903110-1679 $$$$ ZINC03903596 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 8.3725 2.6812 6.0999 C 0 0 0 0 0 0 8.1455 2.0661 4.7301 C 0 0 0 0 0 0 6.9159 2.2828 4.0713 C 0 0 0 0 0 0 6.6823 1.7237 2.8015 C 0 0 0 0 0 0 7.6820 0.9394 2.1810 C 0 0 0 0 0 0 8.9102 0.7209 2.8350 C 0 0 0 0 0 0 9.1479 1.2813 4.1086 C 0 0 0 0 0 0 10.4799 1.0320 4.7939 C 0 0 0 0 0 0 7.4511 0.3700 0.9031 N 0 0 0 0 0 0 6.3138 0.5269 0.2126 C 0 0 0 0 0 0 6.1614 0.0133 -0.8919 O 0 0 0 0 0 0 5.1952 1.3865 0.8403 C 0 0 2 0 0 0 5.1039 2.2480 0.1762 H 0 0 0 0 0 0 5.5135 1.9244 2.1657 N 0 0 0 0 0 0 3.8475 0.6215 0.8466 C 0 0 0 0 0 0 2.6355 1.5483 0.7318 C 0 0 0 0 0 0 2.4362 2.3854 1.6106 O 0 0 0 0 0 0 1.8466 1.3610 -0.3417 N 0 0 0 0 0 0 0.6623 2.0462 -0.7296 C 0 0 0 0 0 0 -0.1312 1.4423 -1.7287 C 0 0 0 0 0 0 -1.3119 2.0636 -2.1782 C 0 0 0 0 0 0 -1.7081 3.2996 -1.6377 C 0 0 0 0 0 0 -0.9197 3.9172 -0.6486 C 0 0 0 0 0 0 0.2616 3.2968 -0.1984 C 0 0 0 0 0 0 -2.8531 3.8909 -2.0806 O 0 0 0 0 0 0 9.2265 3.3584 6.0783 H 0 0 0 0 0 0 7.5037 3.2513 6.4305 H 0 0 0 0 0 0 8.5629 1.9048 6.8411 H 0 0 0 0 0 0 6.1486 2.8804 4.5412 H 0 0 0 0 0 0 9.6730 0.1219 2.3600 H 0 0 0 0 0 0 10.9944 1.9744 4.9832 H 0 0 0 0 0 0 10.3303 0.5210 5.7452 H 0 0 0 0 0 0 11.1351 0.4118 4.1818 H 0 0 0 0 0 0 8.1747 -0.1852 0.4809 H 0 0 0 0 0 0 4.7924 2.4758 2.6125 H 0 0 0 0 0 0 3.7535 0.0325 1.7595 H 0 0 0 0 0 0 3.8042 -0.1006 0.0299 H 0 0 0 0 0 0 2.1246 0.6033 -0.9449 H 0 0 0 0 0 0 0.1527 0.4932 -2.1587 H 0 0 0 0 0 0 -1.9153 1.5914 -2.9396 H 0 0 0 0 0 0 -1.2060 4.8690 -0.2267 H 0 0 0 0 0 0 0.8466 3.8068 0.5515 H 0 0 0 0 0 0 -3.0435 4.7129 -1.6560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03903596 > 12_R_14_10_15_13 > -4.13528 > 6.34109e-05 > 1 > 12_R_14_10_15_13 > 12_R_14_10_15_13 > ZINC03903596-1680 $$$$ ZINC03903795 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.9643 10.4500 -7.2798 C 0 0 0 0 0 0 5.1034 9.4977 -6.9324 C 0 0 0 0 0 0 6.2077 9.6904 -7.4380 O 0 0 0 0 0 0 4.8113 8.3782 -5.9908 C 0 0 0 0 0 0 5.8541 7.5011 -5.6178 C 0 0 0 0 0 0 5.6168 6.4333 -4.7306 C 0 0 0 0 0 0 4.3251 6.2257 -4.1932 C 0 0 0 0 0 0 3.2790 7.0910 -4.5745 C 0 0 0 0 0 0 3.5177 8.1599 -5.4607 C 0 0 0 0 0 0 4.0025 5.1597 -3.3115 N 0 0 0 0 0 0 4.8106 4.4516 -2.5037 C 0 0 0 0 0 0 6.0216 4.6232 -2.3970 O 0 0 0 0 0 0 4.1319 3.3615 -1.6798 C 0 0 0 0 0 0 3.3413 3.9406 -0.4849 C 0 0 2 0 0 0 3.7946 4.8863 -0.1802 H 0 0 0 0 0 0 3.4627 3.0154 0.7350 C 0 0 0 0 0 0 4.4680 3.0644 1.4348 O 0 0 0 0 0 0 2.4960 2.1310 1.0191 N 0 0 0 0 0 0 1.2820 1.9091 0.3205 C 0 0 0 0 0 0 0.5569 0.7319 0.6019 C 0 0 0 0 0 0 -0.6645 0.4759 -0.0519 C 0 0 0 0 0 0 -1.1738 1.3999 -0.9847 C 0 0 0 0 0 0 -0.4611 2.5819 -1.2634 C 0 0 0 0 0 0 0.7626 2.8348 -0.6150 C 0 0 0 0 0 0 1.6267 4.3254 -0.9595 S 0 0 0 0 0 0 3.5767 10.9228 -6.3781 H 0 0 0 0 0 0 4.3219 11.2311 -7.9505 H 0 0 0 0 0 0 3.1585 9.9120 -7.7778 H 0 0 0 0 0 0 6.8506 7.6433 -6.0136 H 0 0 0 0 0 0 6.4414 5.7818 -4.4811 H 0 0 0 0 0 0 2.2823 6.9477 -4.1826 H 0 0 0 0 0 0 2.6908 8.8031 -5.7217 H 0 0 0 0 0 0 3.0194 4.9591 -3.2080 H 0 0 0 0 0 0 4.9213 2.6910 -1.3333 H 0 0 0 0 0 0 3.4906 2.7555 -2.3200 H 0 0 0 0 0 0 2.6926 1.5353 1.8068 H 0 0 0 0 0 0 0.9310 0.0146 1.3182 H 0 0 0 0 0 0 -1.2138 -0.4293 0.1656 H 0 0 0 0 0 0 -2.1132 1.2053 -1.4825 H 0 0 0 0 0 0 -0.8554 3.2958 -1.9717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 25 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 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 M END > ZINC03903795 > 14_R_25_16_13_15 > 4.43784 > 0.000173838 > 1 > 14_R_25_16_13_15 > 14_R_25_16_13_15 > ZINC03903795-1681 $$$$ ZINC03904475 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.6297 4.6144 5.5637 C 0 0 0 0 0 0 -1.9580 3.3053 5.2035 C 0 0 0 0 0 0 -1.7974 2.2996 6.1772 C 0 0 0 0 0 0 -1.1657 1.0888 5.8387 C 0 0 0 0 0 0 -0.6963 0.8790 4.5279 C 0 0 0 0 0 0 -0.8601 1.8740 3.5405 C 0 0 0 0 0 0 -1.4855 3.0951 3.8915 C 0 0 0 0 0 0 -0.3405 1.6000 2.2460 N 0 0 0 0 0 0 -0.6581 2.1615 1.0673 C 0 0 0 0 0 0 -1.5113 3.0354 0.9170 O 0 0 0 0 0 0 0.1149 1.6360 -0.1453 C 0 0 0 0 0 0 -0.6689 1.8083 -1.3697 N 0 0 0 0 0 0 -1.5058 0.8745 -1.8474 C 0 0 0 0 0 0 -1.7418 -0.2044 -1.3050 O 0 0 0 0 0 0 -1.9595 1.4202 -3.1130 C 0 0 0 0 0 0 -2.8455 0.9159 -3.9999 C 0 0 0 0 0 0 -3.6864 -0.2434 -3.9969 C 0 0 0 0 0 0 -4.3644 -0.8784 -5.0011 C 0 0 0 0 0 0 -5.0209 -1.9928 -4.4089 C 0 0 0 0 0 0 -4.6939 -1.9646 -3.0834 C 0 0 0 0 0 0 -3.8838 -0.9040 -2.8255 O 0 0 0 0 0 0 -5.0303 -2.8244 -1.9146 C 0 0 0 0 0 0 -1.2706 2.5996 -3.2805 N 0 0 0 0 0 0 -0.4842 2.8188 -2.2326 C 0 0 0 0 0 0 0.2919 3.7623 -2.1162 O 0 0 0 0 0 0 -1.8821 5.3558 5.8461 H 0 0 0 0 0 0 -3.1962 5.0034 4.7168 H 0 0 0 0 0 0 -3.3198 4.4852 6.3979 H 0 0 0 0 0 0 -2.1547 2.4535 7.1855 H 0 0 0 0 0 0 -1.0416 0.3190 6.5862 H 0 0 0 0 0 0 -0.2162 -0.0585 4.2888 H 0 0 0 0 0 0 -1.6052 3.8869 3.1669 H 0 0 0 0 0 0 0.3121 0.8355 2.1951 H 0 0 0 0 0 0 0.3680 0.5840 -0.0041 H 0 0 0 0 0 0 1.0615 2.1748 -0.2113 H 0 0 0 0 0 0 -3.0003 1.5185 -4.8816 H 0 0 0 0 0 0 -4.3853 -0.5795 -6.0387 H 0 0 0 0 0 0 -5.6505 -2.7255 -4.8925 H 0 0 0 0 0 0 -4.1589 -2.9605 -1.2735 H 0 0 0 0 0 0 -5.8199 -2.3691 -1.3170 H 0 0 0 0 0 0 -5.3703 -3.8082 -2.2373 H 0 0 0 0 0 0 -1.3501 3.1993 -4.0845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 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 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 M END > ZINC03904475 > -35.2307 > 0.000111612 > 1 > ZINC03904475-1682 $$$$ ZINC03905171 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.7912 1.0948 2.2957 C 0 0 0 0 0 0 3.3574 0.8562 1.8700 C 0 0 0 0 0 0 2.3774 1.8419 2.1001 C 0 0 0 0 0 0 1.0433 1.6229 1.7066 C 0 0 0 0 0 0 0.6743 0.4132 1.0701 C 0 0 0 0 0 0 1.6591 -0.5750 0.8560 C 0 0 0 0 0 0 2.9931 -0.3550 1.2497 C 0 0 0 0 0 0 -0.6535 0.1083 0.6631 N 0 0 0 0 0 0 -1.6850 0.9383 0.4332 C 0 0 0 0 0 0 -1.6280 2.1647 0.5223 O 0 0 0 0 0 0 -2.9930 0.2589 0.0154 C 0 0 0 0 0 0 -4.0275 1.2489 -0.2891 N 0 0 0 0 0 0 -4.2869 1.6992 -1.5252 C 0 0 0 0 0 0 -3.6831 1.4063 -2.5573 O 0 0 0 0 0 0 -5.4428 2.5480 -1.3568 C 0 0 0 0 0 0 -6.0336 3.2634 -2.3356 C 0 0 0 0 0 0 -7.2457 4.1003 -2.2406 C 0 0 0 0 0 0 -8.2671 3.8964 -1.2886 C 0 0 0 0 0 0 -9.3670 4.7696 -1.2646 C 0 0 0 0 0 0 -9.4100 5.8219 -2.1932 C 0 0 0 0 0 0 -8.4445 6.0309 -3.1060 N 0 0 0 0 0 0 -7.3924 5.1908 -3.1225 C 0 0 0 0 0 0 -5.7798 2.4816 -0.0269 N 0 0 0 0 0 0 -4.9335 1.6749 0.6064 C 0 0 0 0 0 0 -5.0011 1.3671 1.7925 O 0 0 0 0 0 0 4.9395 0.7596 3.3224 H 0 0 0 0 0 0 5.4849 0.5526 1.6526 H 0 0 0 0 0 0 5.0415 2.1547 2.2406 H 0 0 0 0 0 0 2.6409 2.7722 2.5823 H 0 0 0 0 0 0 0.3185 2.3964 1.9115 H 0 0 0 0 0 0 1.4042 -1.5107 0.3808 H 0 0 0 0 0 0 3.7348 -1.1205 1.0730 H 0 0 0 0 0 0 -0.8338 -0.8639 0.4760 H 0 0 0 0 0 0 -2.8071 -0.3761 -0.8523 H 0 0 0 0 0 0 -3.3229 -0.4008 0.8197 H 0 0 0 0 0 0 -5.6049 3.1879 -3.3272 H 0 0 0 0 0 0 -8.2336 3.0730 -0.5924 H 0 0 0 0 0 0 -10.1680 4.6362 -0.5526 H 0 0 0 0 0 0 -10.2415 6.5112 -2.2046 H 0 0 0 0 0 0 -6.6367 5.4002 -3.8657 H 0 0 0 0 0 0 -6.5323 2.9951 0.3981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 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 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC03905171 > -58.5627 > 8.2746e-05 > 1 > ZINC03905171-1683 $$$$ ZINC03906387 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.7448 -2.1330 -3.2315 C 0 0 0 0 0 0 5.5047 -1.9156 -1.7310 C 0 0 1 0 0 0 6.3145 -1.2892 -1.3520 H 0 0 0 0 0 0 4.1696 -1.1994 -1.4538 C 0 0 0 0 0 0 3.9915 -0.7957 0.0187 C 0 0 0 0 0 0 2.7394 0.0274 0.2444 C 0 0 0 0 0 0 1.5434 -0.5998 0.6515 C 0 0 0 0 0 0 0.3808 0.1662 0.8638 C 0 0 0 0 0 0 0.4096 1.5606 0.6685 C 0 0 0 0 0 0 1.6019 2.1892 0.2603 C 0 0 0 0 0 0 2.7653 1.4242 0.0484 C 0 0 0 0 0 0 5.5381 -3.2090 -1.0388 N 0 0 2 0 0 0 6.9378 -3.6553 -0.1522 S 0 0 0 0 0 0 6.7549 -5.0571 0.2444 O 0 0 0 0 0 0 8.1042 -3.2295 -0.9383 O 0 0 0 0 0 0 6.8102 -2.6198 1.2980 C 0 0 0 0 0 0 7.6280 -1.4699 1.4248 C 0 0 0 0 0 0 7.4964 -0.6233 2.5499 C 0 0 0 0 0 0 6.5357 -0.9602 3.5221 C 0 0 0 0 0 0 5.7410 -2.0981 3.3872 C 0 0 0 0 0 0 5.8578 -2.9555 2.2830 C 0 0 0 0 0 0 4.6283 -2.2826 4.7140 S 0 0 0 0 0 0 5.2466 -0.7749 5.4972 C 0 0 0 0 0 0 4.8267 -0.3299 6.5592 O 0 0 0 0 0 0 6.2466 -0.2437 4.6977 N 0 0 0 0 0 0 6.7095 0.6056 4.9808 H 0 0 0 0 0 0 4.9632 -2.7458 -3.6820 H 0 0 0 0 0 0 5.7665 -1.1826 -3.7660 H 0 0 0 0 0 0 6.7023 -2.6250 -3.4104 H 0 0 0 0 0 0 3.3305 -1.8207 -1.7703 H 0 0 0 0 0 0 4.1230 -0.2973 -2.0658 H 0 0 0 0 0 0 4.8542 -0.2237 0.3618 H 0 0 0 0 0 0 3.9431 -1.6863 0.6449 H 0 0 0 0 0 0 1.5118 -1.6692 0.8040 H 0 0 0 0 0 0 -0.5336 -0.3162 1.1779 H 0 0 0 0 0 0 -0.4826 2.1475 0.8326 H 0 0 0 0 0 0 1.6234 3.2589 0.1105 H 0 0 0 0 0 0 3.6756 1.9143 -0.2652 H 0 0 0 0 0 0 5.2635 -3.9879 -1.6355 H 0 0 0 0 0 0 8.3480 -1.2422 0.6514 H 0 0 0 0 0 0 8.1146 0.2571 2.6521 H 0 0 0 0 0 0 5.2364 -3.8324 2.1736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 M END > ZINC03906387 > 2_S_12_4_1_3 > -16.4795 > 0.000115617 > 1 > 2_S_12_4_1_3 > 12_R_13_2_39 > 2_S_12_4_1_3 > 12_R_13_2_39 > ZINC03906387-1684 $$$$ ZINC03906393 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.0723 -4.2746 0.0869 C 0 0 0 0 0 0 2.3880 -2.7818 -0.0212 C 0 0 0 0 0 0 1.1807 -2.0559 0.1577 O 0 0 0 0 0 0 1.2297 -0.6802 0.1010 C 0 0 0 0 0 0 0.0146 0.0078 0.2896 C 0 0 0 0 0 0 -0.0332 1.4144 0.2492 C 0 0 0 0 0 0 1.1419 2.1539 0.0117 C 0 0 0 0 0 0 2.3646 1.4773 -0.1697 C 0 0 0 0 0 0 2.4103 0.0698 -0.1286 C 0 0 0 0 0 0 1.0946 3.6664 -0.0142 C 0 0 0 0 0 0 1.1626 4.2127 1.3360 N 0 0 2 0 0 0 1.7093 5.8171 1.5654 S 0 0 0 0 0 0 1.7991 6.0299 3.0149 O 0 0 0 0 0 0 2.8771 6.0090 0.6940 O 0 0 0 0 0 0 0.3550 6.7919 0.9254 C 0 0 0 0 0 0 0.6098 7.8257 -0.0089 C 0 0 0 0 0 0 -0.4577 8.5878 -0.5377 C 0 0 0 0 0 0 -1.7637 8.2807 -0.1115 C 0 0 0 0 0 0 -2.0014 7.2568 0.8050 C 0 0 0 0 0 0 -0.9580 6.4893 1.3447 C 0 0 0 0 0 0 -3.6970 7.0734 1.1582 S 0 0 0 0 0 0 -4.1205 8.4259 0.0356 C 0 0 0 0 0 0 -5.2644 8.8135 -0.1727 O 0 0 0 0 0 0 -2.9500 8.9157 -0.5223 N 0 0 0 0 0 0 -2.9940 9.6810 -1.1768 H 0 0 0 0 0 0 1.6479 -4.5132 1.0623 H 0 0 0 0 0 0 1.3526 -4.5765 -0.6743 H 0 0 0 0 0 0 2.9723 -4.8753 -0.0442 H 0 0 0 0 0 0 2.8196 -2.5682 -1.0003 H 0 0 0 0 0 0 3.1160 -2.5048 0.7429 H 0 0 0 0 0 0 -0.8900 -0.5545 0.4704 H 0 0 0 0 0 0 -0.9744 1.9218 0.4047 H 0 0 0 0 0 0 3.2749 2.0347 -0.3396 H 0 0 0 0 0 0 3.3654 -0.4108 -0.2743 H 0 0 0 0 0 0 1.9305 4.0392 -0.6088 H 0 0 0 0 0 0 0.1823 4.0100 -0.5032 H 0 0 0 0 0 0 1.6093 3.5759 1.9939 H 0 0 0 0 0 0 1.6277 8.0279 -0.3121 H 0 0 0 0 0 0 -0.2696 9.3798 -1.2484 H 0 0 0 0 0 0 -1.1426 5.6963 2.0548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 M END > ZINC03906393 > -25.9938 > 0.000139097 > 1 > 11_R_12_10_37 > 11_R_12_10_37 > ZINC03906393-1685 $$$$ ZINC03906579 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7893 4.9956 -3.2896 C 0 0 0 0 0 0 7.1340 4.9231 -2.0354 O 0 0 0 0 0 0 7.9576 4.3772 -1.0187 C 0 0 0 0 0 0 7.1672 4.3470 0.2998 C 0 0 0 0 0 0 5.8821 3.6312 0.1417 N 0 0 0 0 0 0 4.7436 4.3700 -0.0077 C 0 0 0 0 0 0 4.7015 5.6025 0.0661 O 0 0 0 0 0 0 3.4684 3.6120 -0.2543 C 0 0 0 0 0 0 2.2352 4.2658 -0.4606 C 0 0 0 0 0 0 1.0665 3.5095 -0.6857 C 0 0 0 0 0 0 1.1196 2.0939 -0.6947 C 0 0 0 0 0 0 2.3599 1.4471 -0.5026 C 0 0 0 0 0 0 3.5220 2.2106 -0.2810 C 0 0 0 0 0 0 4.7710 1.5973 -0.0824 N 0 0 0 0 0 0 4.8261 0.5901 -0.1057 H 0 0 0 0 0 0 5.9232 2.2640 0.1109 C 0 0 0 0 0 0 6.9603 1.6179 0.2544 O 0 0 0 0 0 0 -0.1101 1.2716 -0.9482 C 0 0 0 0 0 0 -0.0399 0.1659 -1.4801 O 0 0 0 0 0 0 -1.2551 1.7888 -0.4988 N 0 0 0 0 0 0 -2.5502 1.1429 -0.6179 C 0 0 0 0 0 0 -3.6447 1.9946 -0.0571 C 0 0 0 0 0 0 -4.9963 1.8227 0.0561 C 0 0 0 0 0 0 -5.5018 2.9951 0.6838 C 0 0 0 0 0 0 -4.4211 3.7992 0.9089 C 0 0 0 0 0 0 -3.2807 3.2051 0.4633 O 0 0 0 0 0 0 7.1136 5.4217 -4.0312 H 0 0 0 0 0 0 8.6743 5.6311 -3.2370 H 0 0 0 0 0 0 8.0883 4.0057 -3.6368 H 0 0 0 0 0 0 8.8564 4.9834 -0.8952 H 0 0 0 0 0 0 8.2834 3.3742 -1.2990 H 0 0 0 0 0 0 7.0299 5.3701 0.6530 H 0 0 0 0 0 0 7.7706 3.8741 1.0768 H 0 0 0 0 0 0 2.1885 5.3463 -0.4534 H 0 0 0 0 0 0 0.1350 4.0287 -0.8615 H 0 0 0 0 0 0 2.4075 0.3668 -0.5287 H 0 0 0 0 0 0 -1.2399 2.6797 -0.0275 H 0 0 0 0 0 0 -2.7522 0.9272 -1.6684 H 0 0 0 0 0 0 -2.5243 0.1843 -0.0973 H 0 0 0 0 0 0 -5.5538 0.9576 -0.2732 H 0 0 0 0 0 0 -6.5271 3.2223 0.9390 H 0 0 0 0 0 0 -4.2922 4.7763 1.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03906579 > -39.0143 > 5.59707e-05 > 1 > ZINC03906579-1686 $$$$ ZINC03906620 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6830 10.0983 -3.5121 C 0 0 0 0 0 0 0.9514 9.7545 -2.1640 O 0 0 0 0 0 0 2.1435 10.3473 -1.6760 C 0 0 0 0 0 0 2.3421 9.9342 -0.2083 C 0 0 0 0 0 0 2.3082 8.4633 -0.0523 N 0 0 0 0 0 0 1.1590 7.8876 0.4084 C 0 0 0 0 0 0 0.1667 8.5214 0.7823 O 0 0 0 0 0 0 1.1297 6.3855 0.4738 C 0 0 0 0 0 0 -0.0060 5.6762 0.9188 C 0 0 0 0 0 0 0.0176 4.2670 0.9651 C 0 0 0 0 0 0 1.1728 3.5561 0.5570 C 0 0 0 0 0 0 2.3113 4.2732 0.1286 C 0 0 0 0 0 0 2.2787 5.6801 0.0866 C 0 0 0 0 0 0 3.3924 6.4232 -0.3410 N 0 0 0 0 0 0 4.2279 5.9297 -0.6176 H 0 0 0 0 0 0 3.4244 7.7654 -0.4248 C 0 0 0 0 0 0 4.4523 8.3056 -0.8309 O 0 0 0 0 0 0 1.2230 2.0573 0.6124 C 0 0 0 0 0 0 2.2797 1.4627 0.8118 O 0 0 0 0 0 0 0.0690 1.4318 0.3628 N 0 0 0 0 0 0 -0.0903 -0.0123 0.3452 C 0 0 0 0 0 0 -1.4310 -0.3993 -0.1874 C 0 0 0 0 0 0 -2.0204 0.0071 -1.3585 C 0 0 0 0 0 0 -3.3173 -0.5511 -1.5569 C 0 0 0 0 0 0 -3.7002 -1.3766 -0.5329 C 0 0 0 0 0 0 -2.4713 -1.4868 0.6966 S 0 0 0 0 0 0 0.5595 11.1758 -3.6281 H 0 0 0 0 0 0 1.4845 9.7640 -4.1722 H 0 0 0 0 0 0 -0.2406 9.6179 -3.8351 H 0 0 0 0 0 0 2.0809 11.4344 -1.7465 H 0 0 0 0 0 0 2.9931 10.0352 -2.2855 H 0 0 0 0 0 0 1.5888 10.4323 0.4039 H 0 0 0 0 0 0 3.2904 10.3315 0.1581 H 0 0 0 0 0 0 -0.8913 6.2140 1.2299 H 0 0 0 0 0 0 -0.8547 3.7423 1.3281 H 0 0 0 0 0 0 3.2017 3.7337 -0.1649 H 0 0 0 0 0 0 -0.7448 1.9923 0.1711 H 0 0 0 0 0 0 0.6912 -0.4636 -0.2692 H 0 0 0 0 0 0 0.0454 -0.3986 1.3568 H 0 0 0 0 0 0 -1.5674 0.6767 -2.0756 H 0 0 0 0 0 0 -3.9129 -0.3317 -2.4319 H 0 0 0 0 0 0 -4.6231 -1.9290 -0.4237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 M END > ZINC03906620 > -32.7905 > 7.26032e-05 > 1 > ZINC03906620-1687 $$$$ ZINC03906621 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.7008 -0.1466 3.1108 C 0 0 0 0 0 0 4.3887 0.2380 1.7832 O 0 0 0 0 0 0 5.4388 0.9617 1.1634 C 0 0 0 0 0 0 5.0202 1.3176 -0.2727 C 0 0 0 0 0 0 3.7200 2.0231 -0.2965 N 0 0 0 0 0 0 2.6029 1.3101 -0.6245 C 0 0 0 0 0 0 2.6137 0.1280 -0.9831 O 0 0 0 0 0 0 1.2877 2.0361 -0.5547 C 0 0 0 0 0 0 0.0640 1.4019 -0.8570 C 0 0 0 0 0 0 -1.1429 2.1270 -0.7799 C 0 0 0 0 0 0 -1.1367 3.4886 -0.3892 C 0 0 0 0 0 0 0.0936 4.1215 -0.1057 C 0 0 0 0 0 0 1.2936 3.3895 -0.1863 C 0 0 0 0 0 0 2.5336 3.9877 0.0960 N 0 0 0 0 0 0 2.5549 4.9624 0.3565 H 0 0 0 0 0 0 3.7146 3.3444 0.0583 C 0 0 0 0 0 0 4.7349 3.9696 0.3434 O 0 0 0 0 0 0 -2.4093 4.2813 -0.3143 C 0 0 0 0 0 0 -2.4064 5.4843 -0.5647 O 0 0 0 0 0 0 -3.4732 3.5902 0.1284 N 0 0 0 0 0 0 -4.8191 4.0185 0.2997 C 0 0 0 0 0 0 -5.6548 3.2163 1.1074 C 0 0 0 0 0 0 -7.0041 3.5664 1.3104 C 0 0 0 0 0 0 -7.5323 4.7194 0.6996 C 0 0 0 0 0 0 -6.7126 5.5197 -0.1165 C 0 0 0 0 0 0 -5.3632 5.1717 -0.3197 C 0 0 0 0 0 0 -7.2257 6.6220 -0.7109 F 0 0 0 0 0 0 4.8874 0.7241 3.7409 H 0 0 0 0 0 0 3.8632 -0.6976 3.5386 H 0 0 0 0 0 0 5.5781 -0.7943 3.1388 H 0 0 0 0 0 0 6.3501 0.3619 1.1425 H 0 0 0 0 0 0 5.6614 1.8627 1.7373 H 0 0 0 0 0 0 5.0072 0.4067 -0.8730 H 0 0 0 0 0 0 5.7930 1.9331 -0.7368 H 0 0 0 0 0 0 0.0543 0.3621 -1.1550 H 0 0 0 0 0 0 -2.0667 1.6291 -1.0390 H 0 0 0 0 0 0 0.1043 5.1669 0.1724 H 0 0 0 0 0 0 -3.2651 2.6472 0.4129 H 0 0 0 0 0 0 -5.2688 2.3275 1.5861 H 0 0 0 0 0 0 -7.6355 2.9510 1.9347 H 0 0 0 0 0 0 -8.5662 4.9932 0.8505 H 0 0 0 0 0 0 -4.7710 5.8056 -0.9622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 16 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC03906621 > -12.2423 > 9.07058e-05 > 1 > ZINC03906621-1688 $$$$ ZINC03907213 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.7536 1.0450 8.5043 C 0 0 0 0 0 0 0.1054 0.6564 7.3184 C 0 0 0 0 0 0 1.1952 -0.2194 7.4921 C 0 0 0 0 0 0 1.9869 -0.5829 6.3872 C 0 0 0 0 0 0 1.6963 -0.0728 5.1075 C 0 0 0 0 0 0 0.6087 0.8149 4.9225 C 0 0 0 0 0 0 -0.1863 1.1649 6.0358 C 0 0 0 0 0 0 0.2354 1.3586 3.6623 N 0 0 0 0 0 0 0.9428 1.4430 2.5222 C 0 0 0 0 0 0 2.1029 1.0598 2.3886 O 0 0 0 0 0 0 0.2151 2.0907 1.3398 C 0 0 0 0 0 0 0.7383 1.6115 -0.0259 C 0 0 0 0 0 0 -0.0511 2.2134 -1.2055 C 0 0 0 0 0 0 0.4602 1.7357 -2.5085 N 0 0 0 0 0 0 -0.0728 0.5822 -3.0199 C 0 0 0 0 0 0 -0.9570 -0.0836 -2.4742 O 0 0 0 0 0 0 0.4938 0.1693 -4.3088 C 0 0 0 0 0 0 1.4634 0.8585 -4.9454 C 0 0 0 0 0 0 1.8889 0.3029 -6.1835 C 0 0 0 0 0 0 1.1902 -0.8510 -6.4594 C 0 0 0 0 0 0 0.0210 -1.2451 -5.2023 S 0 0 0 0 0 0 1.9304 2.0266 -4.3168 N 0 0 0 0 0 0 2.6587 2.5682 -4.7568 H 0 0 0 0 0 0 1.4529 2.4672 -3.1282 C 0 0 0 0 0 0 1.9230 3.4998 -2.6545 O 0 0 0 0 0 0 -1.6089 0.3737 8.5853 H 0 0 0 0 0 0 -0.1850 0.9900 9.4331 H 0 0 0 0 0 0 -1.1244 2.0649 8.3986 H 0 0 0 0 0 0 1.4273 -0.6185 8.4693 H 0 0 0 0 0 0 2.8201 -1.2579 6.5179 H 0 0 0 0 0 0 2.3185 -0.3846 4.2823 H 0 0 0 0 0 0 -1.0258 1.8335 5.9133 H 0 0 0 0 0 0 -0.6799 1.7754 3.6281 H 0 0 0 0 0 0 0.3286 3.1721 1.4208 H 0 0 0 0 0 0 -0.8512 1.8742 1.4134 H 0 0 0 0 0 0 0.6905 0.5216 -0.0659 H 0 0 0 0 0 0 1.7938 1.8747 -0.1198 H 0 0 0 0 0 0 -1.1112 1.9758 -1.0978 H 0 0 0 0 0 0 -0.0177 3.3032 -1.1505 H 0 0 0 0 0 0 2.6564 0.7404 -6.8064 H 0 0 0 0 0 0 1.2858 -1.4989 -7.3195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03907213 > 0.312363 > 7.5223e-05 > 1 > ZINC03907213-1689 $$$$ ZINC03907399 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2831 -0.7253 -0.4087 C 0 0 0 0 0 0 0.8309 -0.2794 -0.3062 C 0 0 0 0 0 0 -0.0552 -1.1287 -0.2791 O 0 0 0 0 0 0 0.6301 1.0492 -0.2643 N 0 0 0 0 0 0 -0.5869 1.7796 -0.1699 C 0 0 0 0 0 0 -0.5325 3.1603 -0.4510 C 0 0 0 0 0 0 -1.6889 3.9589 -0.3683 C 0 0 0 0 0 0 -2.9296 3.3868 0.0003 C 0 0 0 0 0 0 -2.9798 2.0097 0.2999 C 0 0 0 0 0 0 -1.8233 1.2113 0.2179 C 0 0 0 0 0 0 -4.1436 4.1188 0.1184 N 0 0 0 0 0 0 -4.4415 5.3654 -0.2880 C 0 0 0 0 0 0 -3.6677 6.1202 -0.8723 O 0 0 0 0 0 0 -5.8656 5.8428 -0.0014 C 0 0 0 0 0 0 -5.8812 7.1346 0.8366 C 0 0 0 0 0 0 -7.2419 7.6333 1.0240 N 0 0 0 0 0 0 -7.8907 8.5630 0.2181 C 0 0 0 0 0 0 -7.4649 9.2429 -0.9356 C 0 0 0 0 0 0 -8.3844 10.1371 -1.5313 C 0 0 0 0 0 0 -9.6762 10.3250 -0.9747 C 0 0 0 0 0 0 -10.0730 9.6212 0.1872 C 0 0 0 0 0 0 -9.1448 8.7380 0.7640 C 0 0 0 0 0 0 -9.2760 7.9445 1.8654 O 0 0 0 0 0 0 -8.1121 7.2442 2.0453 C 0 0 0 0 0 0 -7.9060 6.4233 2.9366 O 0 0 0 0 0 0 2.8591 -0.3566 0.4399 H 0 0 0 0 0 0 2.3453 -1.8141 -0.4129 H 0 0 0 0 0 0 2.7331 -0.3570 -1.3304 H 0 0 0 0 0 0 1.4622 1.6092 -0.3517 H 0 0 0 0 0 0 0.3981 3.6269 -0.7383 H 0 0 0 0 0 0 -1.5921 5.0109 -0.5881 H 0 0 0 0 0 0 -3.9086 1.5444 0.5955 H 0 0 0 0 0 0 -1.9122 0.1643 0.4648 H 0 0 0 0 0 0 -4.9046 3.6210 0.5515 H 0 0 0 0 0 0 -6.3542 6.0165 -0.9609 H 0 0 0 0 0 0 -6.4360 5.0621 0.5036 H 0 0 0 0 0 0 -5.4270 6.9509 1.8122 H 0 0 0 0 0 0 -5.2733 7.9072 0.3635 H 0 0 0 0 0 0 -6.4796 9.0897 -1.3520 H 0 0 0 0 0 0 -8.0991 10.6821 -2.4201 H 0 0 0 0 0 0 -10.3656 11.0125 -1.4439 H 0 0 0 0 0 0 -11.0549 9.7554 0.6172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC03907399 > 18.4235 > 6.83481e-05 > 1 > ZINC03907399-1690 $$$$ ZINC03907498 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.4066 -1.7311 -0.1075 C 0 0 0 0 0 0 -1.1933 -0.3678 -0.3737 C 0 0 0 0 0 0 0.1006 0.1083 -0.6680 C 0 0 0 0 0 0 1.1965 -0.7947 -0.7068 C 0 0 0 0 0 0 0.9741 -2.1696 -0.4377 C 0 0 0 0 0 0 -0.3253 -2.6277 -0.1366 C 0 0 0 0 0 0 1.9959 -3.0422 -0.4631 N 0 0 0 0 0 0 2.0878 -4.5157 -1.3447 S 0 0 0 0 0 0 3.5278 -4.7696 -1.4929 O 0 0 0 0 0 0 1.2009 -5.4635 -0.6545 O 0 0 0 0 0 0 1.3949 -4.0748 -2.9372 C 0 0 0 0 0 0 2.2288 -3.5186 -3.9277 C 0 0 0 0 0 0 1.6823 -3.1352 -5.1695 C 0 0 0 0 0 0 0.3016 -3.3006 -5.4070 C 0 0 0 0 0 0 -0.5293 -3.8684 -4.4129 C 0 0 0 0 0 0 0.0187 -4.2582 -3.1743 C 0 0 0 0 0 0 -2.0028 -4.0688 -4.7190 C 0 0 0 0 0 0 -2.5283 -3.0058 -5.7025 C 0 0 0 0 0 0 -1.5704 -2.7792 -6.8778 C 0 0 0 0 0 0 -2.0016 -2.4642 -7.9816 O 0 0 0 0 0 0 -0.2562 -2.9048 -6.6464 N 0 0 0 0 0 0 2.6068 -0.2963 -1.0261 C 0 0 0 0 0 0 2.6537 1.1137 -1.6304 C 0 0 0 0 0 0 1.7281 2.0691 -0.8758 C 0 0 0 0 0 0 0.2733 1.5931 -0.9568 C 0 0 0 0 0 0 -2.3983 -2.0897 0.1265 H 0 0 0 0 0 0 -2.0304 0.3153 -0.3478 H 0 0 0 0 0 0 -0.4994 -3.6709 0.0861 H 0 0 0 0 0 0 2.9072 -2.6382 -0.3340 H 0 0 0 0 0 0 3.2820 -3.3886 -3.7259 H 0 0 0 0 0 0 2.3250 -2.7071 -5.9251 H 0 0 0 0 0 0 -0.6002 -4.6902 -2.4012 H 0 0 0 0 0 0 -2.1342 -5.0650 -5.1432 H 0 0 0 0 0 0 -2.5810 -4.0375 -3.7951 H 0 0 0 0 0 0 -3.5169 -3.2781 -6.0729 H 0 0 0 0 0 0 -2.6360 -2.0507 -5.1878 H 0 0 0 0 0 0 0.3623 -2.6859 -7.4116 H 0 0 0 0 0 0 3.1770 -0.3093 -0.0964 H 0 0 0 0 0 0 3.1012 -0.9870 -1.7102 H 0 0 0 0 0 0 3.6782 1.4875 -1.6319 H 0 0 0 0 0 0 2.3392 1.0698 -2.6742 H 0 0 0 0 0 0 1.8133 3.0825 -1.2694 H 0 0 0 0 0 0 2.0377 2.1147 0.1693 H 0 0 0 0 0 0 -0.1170 1.7824 -1.9576 H 0 0 0 0 0 0 -0.3421 2.1740 -0.2684 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 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 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03907498 > -15.7655 > 7.04839e-05 > 1 > ZINC03907498-1691 $$$$ ZINC03907499 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.5537 0.2287 1.8253 C 0 0 0 0 0 0 -0.7162 0.3776 2.4115 C 0 0 0 0 0 0 -1.7667 0.9485 1.6694 C 0 0 0 0 0 0 -1.5537 1.3813 0.3458 C 0 0 0 0 0 0 -0.2725 1.2460 -0.2473 C 0 0 0 0 0 0 0.7715 0.6564 0.5018 C 0 0 0 0 0 0 0.0074 1.7236 -1.6700 C 0 0 0 0 0 0 1.3176 2.3686 -1.8157 N 0 0 2 0 0 0 1.4270 4.0644 -1.5997 S 0 0 0 0 0 0 2.8417 4.4166 -1.7792 O 0 0 0 0 0 0 0.3832 4.6694 -2.4389 O 0 0 0 0 0 0 0.9814 4.2644 0.1232 C 0 0 0 0 0 0 1.9385 3.9946 1.1209 C 0 0 0 0 0 0 1.5726 4.0684 2.4803 C 0 0 0 0 0 0 0.2470 4.4000 2.8300 C 0 0 0 0 0 0 -0.7034 4.6937 1.8245 C 0 0 0 0 0 0 -0.3340 4.6336 0.4661 C 0 0 0 0 0 0 -2.1121 5.0773 2.2397 C 0 0 0 0 0 0 -2.5188 4.3958 3.5600 C 0 0 0 0 0 0 -1.4091 4.4652 4.6157 C 0 0 0 0 0 0 -1.6874 4.5095 5.8091 O 0 0 0 0 0 0 -0.1381 4.4370 4.1913 N 0 0 0 0 0 0 -2.8802 2.0877 -0.5069 Cl 0 0 0 0 0 0 1.3622 -0.2127 2.3907 H 0 0 0 0 0 0 -0.8865 0.0514 3.4275 H 0 0 0 0 0 0 -2.7431 1.0585 2.1178 H 0 0 0 0 0 0 1.7528 0.5418 0.0640 H 0 0 0 0 0 0 -0.0266 0.8519 -2.3236 H 0 0 0 0 0 0 -0.7640 2.4025 -2.0334 H 0 0 0 0 0 0 1.7916 2.1076 -2.6776 H 0 0 0 0 0 0 2.9402 3.7122 0.8314 H 0 0 0 0 0 0 2.3060 3.8456 3.2417 H 0 0 0 0 0 0 -1.0528 4.8373 -0.3145 H 0 0 0 0 0 0 -2.1562 6.1614 2.3507 H 0 0 0 0 0 0 -2.8166 4.8084 1.4518 H 0 0 0 0 0 0 -3.4366 4.8339 3.9528 H 0 0 0 0 0 0 -2.7246 3.3408 3.3803 H 0 0 0 0 0 0 0.5779 4.4155 4.9003 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 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 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 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 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 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 M END > ZINC03907499 > -21.8779 > 0.000135663 > 1 > 8_R_9_7_30 > 8_R_9_7_30 > ZINC03907499-1692 $$$$ ZINC03907514 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.0058 4.3144 -2.0670 C 0 0 0 0 0 0 -2.9958 3.9341 -0.5828 C 0 0 0 0 0 0 -1.6508 3.3850 -0.1478 C 0 0 0 0 0 0 -0.6694 4.2508 0.3760 C 0 0 0 0 0 0 0.5825 3.7405 0.7674 C 0 0 0 0 0 0 0.8553 2.3652 0.6418 C 0 0 0 0 0 0 -0.1250 1.4886 0.1279 C 0 0 0 0 0 0 -1.3731 2.0081 -0.2757 C 0 0 0 0 0 0 0.1037 0.1696 0.0021 N 0 0 0 0 0 0 1.0764 -0.8646 0.9782 S 0 0 0 0 0 0 0.6020 -2.2200 0.6666 O 0 0 0 0 0 0 2.4702 -0.4613 0.7411 O 0 0 0 0 0 0 0.5899 -0.4397 2.6497 C 0 0 0 0 0 0 -0.6303 -0.9275 3.1581 C 0 0 0 0 0 0 -1.0342 -0.5819 4.4639 C 0 0 0 0 0 0 -0.2170 0.2575 5.2496 C 0 0 0 0 0 0 1.0126 0.7354 4.7390 C 0 0 0 0 0 0 1.4185 0.3858 3.4352 C 0 0 0 0 0 0 1.8880 1.5981 5.6309 C 0 0 0 0 0 0 1.0483 2.4248 6.6232 C 0 0 0 0 0 0 -0.0563 1.5914 7.2832 C 0 0 0 0 0 0 -0.4234 1.8373 8.4270 O 0 0 0 0 0 0 -0.6213 0.6160 6.5581 N 0 0 0 0 0 0 -2.2578 5.0782 -2.2817 H 0 0 0 0 0 0 -2.7903 3.4507 -2.6967 H 0 0 0 0 0 0 -3.9785 4.7081 -2.3626 H 0 0 0 0 0 0 -3.7702 3.1922 -0.3831 H 0 0 0 0 0 0 -3.2448 4.8048 0.0255 H 0 0 0 0 0 0 -0.8693 5.3088 0.4703 H 0 0 0 0 0 0 1.3391 4.4056 1.1572 H 0 0 0 0 0 0 1.8295 1.9981 0.9288 H 0 0 0 0 0 0 -2.1302 1.3531 -0.6819 H 0 0 0 0 0 0 -0.5457 -0.3444 -0.5692 H 0 0 0 0 0 0 -1.2467 -1.5637 2.5398 H 0 0 0 0 0 0 -1.9720 -0.9566 4.8481 H 0 0 0 0 0 0 2.3559 0.7391 3.0305 H 0 0 0 0 0 0 2.5718 0.9462 6.1761 H 0 0 0 0 0 0 2.5005 2.2618 5.0200 H 0 0 0 0 0 0 1.6846 2.8735 7.3865 H 0 0 0 0 0 0 0.5599 3.2453 6.0972 H 0 0 0 0 0 0 -1.3918 0.1235 6.9821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 41 1 0 0 0 M END > ZINC03907514 > -19.3391 > 7.48818e-05 > 1 > ZINC03907514-1693 $$$$ ZINC03907516 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -1.5388 1.3231 -1.4675 C 0 0 0 0 0 0 -0.9190 2.5834 -1.3942 C 0 0 0 0 0 0 0.4006 2.6903 -0.9170 C 0 0 0 0 0 0 1.1165 1.5398 -0.5158 C 0 0 0 0 0 0 0.4804 0.2731 -0.5713 C 0 0 0 0 0 0 -0.8414 0.1728 -1.0543 C 0 0 0 0 0 0 1.1942 -0.9906 -0.1212 C 0 0 0 0 0 0 2.3623 -0.7028 0.8274 C 0 0 0 0 0 0 3.2812 0.3724 0.2435 C 0 0 0 0 0 0 2.5439 1.7047 0.0015 C 0 0 1 0 0 0 2.4497 2.2207 0.9589 H 0 0 0 0 0 0 3.3347 2.5246 -0.9154 N 0 0 2 0 0 0 4.1854 3.8796 -0.3067 S 0 0 0 0 0 0 4.8354 4.5189 -1.4582 O 0 0 0 0 0 0 3.2535 4.6278 0.5490 O 0 0 0 0 0 0 5.4391 3.1194 0.7196 C 0 0 0 0 0 0 6.4940 2.4169 0.1052 C 0 0 0 0 0 0 7.4727 1.7861 0.8997 C 0 0 0 0 0 0 7.3830 1.8560 2.3057 C 0 0 0 0 0 0 6.3263 2.5704 2.9178 C 0 0 0 0 0 0 5.3494 3.2041 2.1231 C 0 0 0 0 0 0 6.2907 2.6649 4.4331 C 0 0 0 0 0 0 6.9166 1.4228 5.0955 C 0 0 0 0 0 0 8.2336 1.0105 4.4278 C 0 0 0 0 0 0 9.1247 0.4807 5.0823 O 0 0 0 0 0 0 8.3579 1.2178 3.1095 N 0 0 0 0 0 0 -2.5519 1.2393 -1.8334 H 0 0 0 0 0 0 -1.4566 3.4696 -1.6994 H 0 0 0 0 0 0 0.8596 3.6672 -0.8494 H 0 0 0 0 0 0 -1.3292 -0.7900 -1.1068 H 0 0 0 0 0 0 0.4829 -1.6614 0.3628 H 0 0 0 0 0 0 1.5562 -1.5076 -1.0109 H 0 0 0 0 0 0 1.9760 -0.3614 1.7887 H 0 0 0 0 0 0 2.9205 -1.6189 1.0222 H 0 0 0 0 0 0 4.1447 0.5270 0.8906 H 0 0 0 0 0 0 3.6733 -0.0029 -0.7032 H 0 0 0 0 0 0 2.7760 2.8092 -1.7178 H 0 0 0 0 0 0 6.5384 2.3680 -0.9734 H 0 0 0 0 0 0 8.2791 1.2474 0.4230 H 0 0 0 0 0 0 4.5370 3.7553 2.5744 H 0 0 0 0 0 0 5.2626 2.7896 4.7742 H 0 0 0 0 0 0 6.8360 3.5603 4.7345 H 0 0 0 0 0 0 6.2347 0.5766 5.0096 H 0 0 0 0 0 0 7.0753 1.5930 6.1607 H 0 0 0 0 0 0 9.2030 0.8810 2.6750 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 M END > ZINC03907516 > 10_R_12_4_9_11 > -21.4263 > 8.46026e-05 > 1 > 10_R_12_4_9_11 > 12_R_13_10_37 > 10_R_12_4_9_11 > 12_R_13_10_37 > ZINC03907516-1694 $$$$ ZINC03908217 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -10.3995 -0.7312 -0.4454 C 0 0 0 0 0 0 -9.3212 -1.7292 -0.0757 C 0 0 0 0 0 0 -9.6707 -3.0389 0.3113 C 0 0 0 0 0 0 -8.6678 -3.9660 0.6517 C 0 0 0 0 0 0 -7.3126 -3.5855 0.6046 C 0 0 0 0 0 0 -6.9526 -2.2785 0.2170 C 0 0 0 0 0 0 -7.9639 -1.3490 -0.1250 C 0 0 0 0 0 0 -5.5628 -2.0034 0.2030 N 0 0 0 0 0 0 -4.8898 -0.8871 -0.1036 C 0 0 0 0 0 0 -5.3914 0.1824 -0.4557 O 0 0 0 0 0 0 -3.4000 -1.0389 0.0190 C 0 0 0 0 0 0 -2.5253 0.0456 -0.2675 C 0 0 0 0 0 0 -1.2806 -0.4712 -0.0461 C 0 0 0 0 0 0 -1.3810 -1.7708 0.3457 O 0 0 0 0 0 0 -2.7341 -2.1261 0.3850 N 0 0 0 0 0 0 0.0514 0.1181 -0.1579 C 0 0 0 0 0 0 0.2058 1.4724 -0.5636 C 0 0 0 0 0 0 1.4854 2.0632 -0.6786 C 0 0 0 0 0 0 2.6007 1.2677 -0.3786 C 0 0 0 0 0 0 2.4644 -0.0460 0.0156 C 0 0 0 0 0 0 1.2046 -0.6528 0.1364 C 0 0 0 0 0 0 3.6905 -0.5819 0.2419 O 0 0 0 0 0 0 4.6129 0.4436 -0.0241 C 0 0 0 0 0 0 3.9157 1.5996 -0.4128 O 0 0 0 0 0 0 -6.3326 -4.4804 0.9336 O 0 0 0 0 0 0 -10.5631 -0.7362 -1.5233 H 0 0 0 0 0 0 -11.3424 -0.9704 0.0470 H 0 0 0 0 0 0 -10.1121 0.2777 -0.1472 H 0 0 0 0 0 0 -10.7084 -3.3377 0.3480 H 0 0 0 0 0 0 -8.9514 -4.9653 0.9465 H 0 0 0 0 0 0 -7.7221 -0.3419 -0.4279 H 0 0 0 0 0 0 -4.9812 -2.7875 0.4738 H 0 0 0 0 0 0 -2.7954 1.0403 -0.5851 H 0 0 0 0 0 0 -0.6654 2.0688 -0.7903 H 0 0 0 0 0 0 1.6049 3.0914 -0.9864 H 0 0 0 0 0 0 1.1265 -1.6843 0.4474 H 0 0 0 0 0 0 5.2835 0.1333 -0.8264 H 0 0 0 0 0 0 5.1966 0.6523 0.8733 H 0 0 0 0 0 0 -6.6670 -5.3289 1.1804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03908217 > 3.83215 > 0.000141677 > 1 > ZINC03908217-1695 $$$$ ZINC03908450 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.2729 1.0196 12.9533 C 0 0 0 0 0 0 -2.5930 0.4923 11.8196 C 0 0 0 0 0 0 -2.8906 1.3167 10.7695 C 0 0 0 0 0 0 -3.7135 2.3241 11.1817 O 0 0 0 0 0 0 -3.9362 2.1290 12.5107 C 0 0 0 0 0 0 -2.5151 1.3214 9.3728 C 0 0 0 0 0 0 -2.8346 2.1609 8.3464 C 0 0 0 0 0 0 -2.1410 1.6082 7.2345 C 0 0 0 0 0 0 -1.4547 0.5226 7.5707 N 0 0 0 0 0 0 -1.6903 0.3322 8.9380 O 0 0 0 0 0 0 -2.2218 2.2430 5.8750 C 0 0 0 0 0 0 -2.8448 3.2923 5.7028 O 0 0 0 0 0 0 -1.5541 1.5609 4.9308 N 0 0 0 0 0 0 -1.4104 1.8102 3.5988 C 0 0 0 0 0 0 -0.5615 1.1417 2.7320 C 0 0 0 0 0 0 -0.6781 1.5864 1.3659 C 0 0 0 0 0 0 -1.5748 2.6134 1.2255 C 0 0 0 0 0 0 -2.3075 3.0462 2.7356 S 0 0 0 0 0 0 -1.9381 3.2993 -0.0507 C 0 0 0 0 0 0 -0.9543 2.9627 -1.1838 C 0 0 0 0 0 0 -0.5773 1.4696 -1.1745 C 0 0 0 0 0 0 0.0570 1.0391 0.1643 C 0 0 0 0 0 0 0.3457 0.0425 3.1954 C 0 0 0 0 0 0 0.0379 -0.7628 4.0666 O 0 0 0 0 0 0 1.5656 0.0412 2.6731 N 0 0 0 0 0 0 -3.2765 0.6364 13.9636 H 0 0 0 0 0 0 -1.9614 -0.3826 11.7679 H 0 0 0 0 0 0 -4.5795 2.8584 12.9823 H 0 0 0 0 0 0 -3.4653 3.0358 8.3750 H 0 0 0 0 0 0 -1.0996 0.7252 5.2857 H 0 0 0 0 0 0 -1.9836 4.3787 0.0995 H 0 0 0 0 0 0 -2.9426 2.9877 -0.3393 H 0 0 0 0 0 0 -0.0452 3.5510 -1.0523 H 0 0 0 0 0 0 -1.3738 3.2553 -2.1469 H 0 0 0 0 0 0 0.0935 1.2354 -2.0016 H 0 0 0 0 0 0 -1.4836 0.8852 -1.3408 H 0 0 0 0 0 0 0.1013 -0.0502 0.2011 H 0 0 0 0 0 0 1.0886 1.3904 0.1820 H 0 0 0 0 0 0 1.8281 0.7613 2.0218 H 0 0 0 0 0 0 2.2167 -0.6553 2.9972 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 23 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 19 20 1 0 0 0 19 31 1 0 0 0 19 32 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 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03908450 > 3.66306 > 6.0463e-05 > 1 > ZINC03908450-1696 $$$$ ZINC03908590 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9041 -5.1470 -0.3499 C 0 0 0 0 0 0 -0.1437 -4.2509 -0.0125 O 0 0 0 0 0 0 0.1304 -2.8993 0.0204 C 0 0 0 0 0 0 1.4037 -2.3507 -0.2669 C 0 0 0 0 0 0 1.6174 -0.9618 -0.2154 C 0 0 0 0 0 0 0.5588 -0.0901 0.1265 C 0 0 0 0 0 0 -0.7100 -0.6367 0.4112 C 0 0 0 0 0 0 -0.9347 -2.0357 0.3619 C 0 0 0 0 0 0 -2.1538 -2.6242 0.6314 O 0 0 0 0 0 0 -3.2500 -1.7931 0.9801 C 0 0 0 0 0 0 0.6858 1.3247 0.2005 N 0 0 0 0 0 0 1.7530 2.1201 0.0250 C 0 0 0 0 0 0 2.8950 1.7516 -0.2511 O 0 0 0 0 0 0 1.4291 3.5759 0.2031 C 0 0 0 0 0 0 2.4267 4.5785 0.0570 C 0 0 0 0 0 0 1.7581 5.7487 0.2904 C 0 0 0 0 0 0 0.4497 5.4771 0.5588 O 0 0 0 0 0 0 0.2459 4.0952 0.5021 N 0 0 0 0 0 0 2.2070 7.1467 0.2943 C 0 0 0 0 0 0 3.5677 7.4203 0.0182 C 0 0 0 0 0 0 4.0626 8.7384 0.0063 C 0 0 0 0 0 0 3.1974 9.8130 0.2725 C 0 0 0 0 0 0 1.8418 9.5636 0.5492 C 0 0 0 0 0 0 1.3425 8.2463 0.5622 C 0 0 0 0 0 0 0.0135 8.0890 0.8398 O 0 0 0 0 0 0 1.7257 -5.0875 0.3652 H 0 0 0 0 0 0 0.5232 -6.1680 -0.3288 H 0 0 0 0 0 0 1.2827 -4.9577 -1.3552 H 0 0 0 0 0 0 2.2411 -2.9767 -0.5322 H 0 0 0 0 0 0 2.6070 -0.5985 -0.4457 H 0 0 0 0 0 0 -1.5120 0.0362 0.6700 H 0 0 0 0 0 0 -4.1274 -2.4144 1.1596 H 0 0 0 0 0 0 -3.0511 -1.2331 1.8948 H 0 0 0 0 0 0 -3.4971 -1.0999 0.1751 H 0 0 0 0 0 0 -0.1461 1.8523 0.4272 H 0 0 0 0 0 0 3.4685 4.4335 -0.1832 H 0 0 0 0 0 0 4.2512 6.6110 -0.1892 H 0 0 0 0 0 0 5.1057 8.9242 -0.2071 H 0 0 0 0 0 0 3.5698 10.8272 0.2652 H 0 0 0 0 0 0 1.1763 10.3899 0.7540 H 0 0 0 0 0 0 -0.2628 7.1807 0.8346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03908590 > 28.2922 > 9.72583e-05 > 1 > ZINC03908590-1697 $$$$ ZINC03908601 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.4081 1.4303 1.7490 C 0 0 0 0 0 0 -4.9701 1.3619 0.2811 C 0 0 0 0 0 0 -3.5798 1.9138 0.0740 C 0 0 0 0 0 0 -3.3499 3.2241 -0.2696 C 0 0 0 0 0 0 -1.6503 3.5547 -0.4353 S 0 0 0 0 0 0 -1.2116 1.9078 -0.0285 C 0 0 0 0 0 0 -2.3531 1.1734 0.2142 C 0 0 0 0 0 0 -2.4036 -0.2051 0.5815 C 0 0 0 0 0 0 -2.4328 -1.3228 0.8786 N 0 0 0 0 0 0 0.0686 1.4445 0.0351 N 0 0 0 0 0 0 1.2296 2.0819 -0.1856 C 0 0 0 0 0 0 1.3573 3.2644 -0.5039 O 0 0 0 0 0 0 2.4276 1.1942 -0.0055 C 0 0 0 0 0 0 3.7479 1.6867 -0.1950 C 0 0 0 0 0 0 4.5451 0.6037 0.0546 C 0 0 0 0 0 0 3.7662 -0.4684 0.3726 O 0 0 0 0 0 0 2.4217 -0.0876 0.3328 N 0 0 0 0 0 0 6.0039 0.4382 0.0325 C 0 0 0 0 0 0 6.8058 1.5561 -0.2987 C 0 0 0 0 0 0 8.2102 1.4650 -0.3381 C 0 0 0 0 0 0 8.8405 0.2440 -0.0444 C 0 0 0 0 0 0 8.0628 -0.8791 0.2871 C 0 0 0 0 0 0 6.6572 -0.7923 0.3276 C 0 0 0 0 0 0 5.9746 -1.9293 0.6584 O 0 0 0 0 0 0 -4.3496 4.3116 -0.4971 C 0 0 0 0 0 0 -5.4042 2.4577 2.1140 H 0 0 0 0 0 0 -6.4177 1.0376 1.8723 H 0 0 0 0 0 0 -4.7461 0.8460 2.3889 H 0 0 0 0 0 0 -5.6905 1.9080 -0.3286 H 0 0 0 0 0 0 -5.0373 0.3312 -0.0694 H 0 0 0 0 0 0 0.2065 0.4732 0.2848 H 0 0 0 0 0 0 4.0379 2.6883 -0.4723 H 0 0 0 0 0 0 6.3438 2.5045 -0.5281 H 0 0 0 0 0 0 8.8031 2.3318 -0.5935 H 0 0 0 0 0 0 9.9178 0.1662 -0.0725 H 0 0 0 0 0 0 8.5472 -1.8183 0.5130 H 0 0 0 0 0 0 5.0327 -1.8095 0.6694 H 0 0 0 0 0 0 -5.0376 4.3924 0.3446 H 0 0 0 0 0 0 -3.8603 5.2786 -0.6183 H 0 0 0 0 0 0 -4.9339 4.1196 -1.3972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 1 0 0 0 6 7 2 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 10 31 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03908601 > 24.7067 > 9.21092e-05 > 1 > ZINC03908601-1698 $$$$ ZINC03908803 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8348 0.2751 2.5554 C 0 0 0 0 0 0 2.2728 -0.1136 2.1848 C 0 0 0 0 0 0 2.5047 -0.3388 0.6761 C 0 0 2 0 0 0 1.7982 -1.0878 0.3193 H 0 0 0 0 0 0 3.9173 -0.8811 0.3948 C 0 0 0 0 0 0 4.8663 0.1365 0.6697 O 0 0 0 0 0 0 2.3553 0.8965 -0.0772 N 0 0 0 0 0 0 1.2877 1.4736 -0.6738 C 0 0 0 0 0 0 0.0572 0.7709 -0.7085 C 0 0 0 0 0 0 -1.0887 1.3340 -1.2963 C 0 0 0 0 0 0 -1.0029 2.6204 -1.8524 C 0 0 0 0 0 0 0.2059 3.3379 -1.8444 C 0 0 0 0 0 0 1.3665 2.7780 -1.2602 C 0 0 0 0 0 0 2.6056 3.5911 -1.2809 N 0 3 0 0 0 0 2.4838 4.8133 -1.2880 O 0 0 0 0 0 0 3.6946 3.0259 -1.3214 O 0 5 0 0 0 0 -2.1945 3.2204 -2.4722 C 0 0 0 0 0 0 -3.4605 3.5052 -1.7469 C 0 0 0 0 0 0 -3.6041 3.2633 -0.3603 C 0 0 0 0 0 0 -4.8213 3.5459 0.2902 C 0 0 0 0 0 0 -5.9039 4.0776 -0.4353 C 0 0 0 0 0 0 -5.7681 4.3344 -1.8129 C 0 0 0 0 0 0 -4.5499 4.0545 -2.4696 C 0 0 0 0 0 0 -4.3812 4.3436 -3.9347 C 0 0 0 0 0 0 -5.2859 4.8040 -4.6261 O 0 0 0 0 0 0 -3.1581 4.0619 -4.4223 N 0 0 0 0 0 0 -2.9897 4.2474 -5.3995 H 0 0 0 0 0 0 -2.0947 3.5154 -3.7306 N 0 0 0 0 0 0 0.1199 -0.4693 2.2057 H 0 0 0 0 0 0 0.7253 0.3599 3.6366 H 0 0 0 0 0 0 0.5624 1.2384 2.1247 H 0 0 0 0 0 0 2.5281 -1.0279 2.7215 H 0 0 0 0 0 0 2.9600 0.6489 2.5551 H 0 0 0 0 0 0 4.1271 -1.7653 0.9987 H 0 0 0 0 0 0 4.0064 -1.1792 -0.6513 H 0 0 0 0 0 0 5.7266 -0.1733 0.4297 H 0 0 0 0 0 0 3.2603 1.3649 -0.1500 H 0 0 0 0 0 0 -0.0331 -0.2140 -0.2790 H 0 0 0 0 0 0 -2.0170 0.7806 -1.3164 H 0 0 0 0 0 0 0.2493 4.3218 -2.2901 H 0 0 0 0 0 0 -2.7855 2.8651 0.2208 H 0 0 0 0 0 0 -4.9239 3.3574 1.3493 H 0 0 0 0 0 0 -6.8371 4.2956 0.0647 H 0 0 0 0 0 0 -6.5970 4.7519 -2.3680 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 28 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03908803 > 3_R_7_5_2_4 > 50.6562 > 6.18942e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03908803-1699 $$$$ ZINC03908803 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8912 0.2083 2.6138 C 0 0 0 0 0 0 2.3257 -0.1548 2.2054 C 0 0 0 0 0 0 2.5277 -0.3377 0.6871 C 0 0 2 0 0 0 1.8230 -1.0865 0.3260 H 0 0 0 0 0 0 3.9399 -0.8537 0.3588 C 0 0 0 0 0 0 4.8832 0.1660 0.6448 O 0 0 0 0 0 0 2.3445 0.9145 -0.0293 N 0 0 0 0 0 0 1.2658 1.4656 -0.6311 C 0 0 0 0 0 0 0.0422 0.7563 -0.6415 C 0 0 0 0 0 0 -1.1092 1.3014 -1.2350 C 0 0 0 0 0 0 -1.0746 2.5750 -1.8329 C 0 0 0 0 0 0 0.1456 3.2792 -1.8357 C 0 0 0 0 0 0 1.3203 2.7530 -1.2489 C 0 0 0 0 0 0 2.5473 3.5831 -1.2988 N 0 3 0 0 0 0 2.4083 4.8034 -1.3142 O 0 0 0 0 0 0 3.6437 3.0322 -1.3453 O 0 5 0 0 0 0 -2.2771 3.1561 -2.4579 C 0 0 0 0 0 0 -3.4670 3.4722 -1.7524 C 0 0 0 0 0 0 -3.6100 3.2899 -0.3546 C 0 0 0 0 0 0 -4.8228 3.6192 0.2823 C 0 0 0 0 0 0 -5.8998 4.1296 -0.4676 C 0 0 0 0 0 0 -5.7669 4.3248 -1.8573 C 0 0 0 0 0 0 -4.5461 4.0042 -2.5017 C 0 0 0 0 0 0 -4.3450 4.1922 -3.8902 C 0 0 0 0 0 0 -5.3270 4.7366 -4.6614 O 0 0 0 0 0 0 -3.1806 3.8755 -4.4949 N 0 0 0 0 0 0 -5.9370 5.2250 -4.1384 H 0 0 0 0 0 0 -2.1647 3.3663 -3.7907 N 0 0 0 0 0 0 0.1788 -0.5393 2.2659 H 0 0 0 0 0 0 0.8039 0.2727 3.6983 H 0 0 0 0 0 0 0.5977 1.1751 2.2051 H 0 0 0 0 0 0 2.6026 -1.0793 2.7130 H 0 0 0 0 0 0 3.0117 0.6065 2.5804 H 0 0 0 0 0 0 4.1733 -1.7538 0.9298 H 0 0 0 0 0 0 4.0091 -1.1179 -0.6979 H 0 0 0 0 0 0 5.7371 -0.1156 0.3529 H 0 0 0 0 0 0 3.2421 1.3934 -0.1201 H 0 0 0 0 0 0 -0.0394 -0.2192 -0.1893 H 0 0 0 0 0 0 -2.0292 0.7344 -1.2340 H 0 0 0 0 0 0 0.1798 4.2498 -2.3103 H 0 0 0 0 0 0 -2.7917 2.9051 0.2362 H 0 0 0 0 0 0 -4.9302 3.4782 1.3494 H 0 0 0 0 0 0 -6.8302 4.3711 0.0285 H 0 0 0 0 0 0 -6.6123 4.7017 -2.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03908803 > 3_R_7_5_2_4 > 57.5243 > 9.41145e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03908803-1700 $$$$ ZINC03908803 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 0.8912 0.2083 2.6138 C 0 0 0 0 0 0 2.3257 -0.1548 2.2054 C 0 0 0 0 0 0 2.5277 -0.3377 0.6871 C 0 0 2 0 0 0 1.8230 -1.0865 0.3260 H 0 0 0 0 0 0 3.9399 -0.8537 0.3588 C 0 0 0 0 0 0 4.8832 0.1660 0.6448 O 0 0 0 0 0 0 2.3445 0.9145 -0.0293 N 0 0 0 0 0 0 1.2658 1.4656 -0.6311 C 0 0 0 0 0 0 0.0422 0.7563 -0.6415 C 0 0 0 0 0 0 -1.1092 1.3014 -1.2350 C 0 0 0 0 0 0 -1.0746 2.5750 -1.8329 C 0 0 0 0 0 0 0.1456 3.2792 -1.8357 C 0 0 0 0 0 0 1.3203 2.7530 -1.2489 C 0 0 0 0 0 0 2.5473 3.5831 -1.2988 N 0 3 0 0 0 0 2.4083 4.8034 -1.3142 O 0 0 0 0 0 0 3.6437 3.0322 -1.3453 O 0 5 0 0 0 0 -2.2771 3.1561 -2.4579 C 0 0 0 0 0 0 -3.4670 3.4722 -1.7524 C 0 0 0 0 0 0 -3.6100 3.2899 -0.3546 C 0 0 0 0 0 0 -4.8228 3.6192 0.2823 C 0 0 0 0 0 0 -5.8998 4.1296 -0.4676 C 0 0 0 0 0 0 -5.7669 4.3248 -1.8573 C 0 0 0 0 0 0 -4.5461 4.0042 -2.5017 C 0 0 0 0 0 0 -4.3450 4.1922 -3.8902 C 0 0 0 0 0 0 -5.3270 4.7366 -4.6614 O 0 0 0 0 0 0 -3.1806 3.8755 -4.4949 N 0 0 0 0 0 0 -5.9370 5.2250 -4.1384 H 0 0 0 0 0 0 -2.1647 3.3663 -3.7907 N 0 0 0 0 0 0 0.1788 -0.5393 2.2659 H 0 0 0 0 0 0 0.8039 0.2727 3.6983 H 0 0 0 0 0 0 0.5977 1.1751 2.2051 H 0 0 0 0 0 0 2.6026 -1.0793 2.7130 H 0 0 0 0 0 0 3.0117 0.6065 2.5804 H 0 0 0 0 0 0 4.1733 -1.7538 0.9298 H 0 0 0 0 0 0 4.0091 -1.1179 -0.6979 H 0 0 0 0 0 0 5.7371 -0.1156 0.3529 H 0 0 0 0 0 0 3.2421 1.3934 -0.1201 H 0 0 0 0 0 0 -0.0394 -0.2192 -0.1893 H 0 0 0 0 0 0 -2.0292 0.7344 -1.2340 H 0 0 0 0 0 0 0.1798 4.2498 -2.3103 H 0 0 0 0 0 0 -2.7917 2.9051 0.2362 H 0 0 0 0 0 0 -4.9302 3.4782 1.3494 H 0 0 0 0 0 0 -6.8302 4.3711 0.0285 H 0 0 0 0 0 0 -6.6123 4.7017 -2.4098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 26 28 2 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03908803 > 3_R_7_5_2_4 > 57.5243 > 9.41145e-05 > 1 > 3_R_7_5_2_4 > 3_R_7_5_2_4 > ZINC03908803-1701 $$$$ ZINC03908805 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1772 0.9239 3.1954 C 0 0 0 0 0 0 5.2425 0.0380 2.9474 C 0 0 0 0 0 0 5.3662 -0.5765 1.6867 C 0 0 0 0 0 0 4.4272 -0.3017 0.6687 C 0 0 0 0 0 0 3.3602 0.6012 0.9080 C 0 0 0 0 0 0 3.2384 1.2028 2.1827 C 0 0 0 0 0 0 2.3926 0.8686 -0.1885 C 0 0 0 0 0 0 2.5150 0.2460 -1.3190 N 0 0 0 0 0 0 3.5512 -0.6407 -1.5376 N 0 0 0 0 0 0 3.5703 -1.0676 -2.4514 H 0 0 0 0 0 0 4.5325 -0.9664 -0.6750 C 0 0 0 0 0 0 5.4381 -1.7466 -0.9575 O 0 0 0 0 0 0 1.2629 1.8057 -0.0861 C 0 0 0 0 0 0 1.5147 3.1653 0.1581 C 0 0 0 0 0 0 0.4272 4.0513 0.2475 C 0 0 0 0 0 0 -0.9059 3.5970 0.0880 C 0 0 0 0 0 0 -1.1514 2.2091 -0.1716 C 0 0 0 0 0 0 -0.0481 1.3263 -0.2549 C 0 0 0 0 0 0 -2.5086 1.6353 -0.3481 N 0 3 0 0 0 0 -2.6556 0.4377 -0.1187 O 0 0 0 0 0 0 -3.4250 2.3583 -0.7288 O 0 5 0 0 0 0 -1.9088 4.4959 0.1966 N 0 0 0 0 0 0 -1.8318 5.9389 0.3487 C 0 0 0 0 0 0 -3.2431 6.5213 0.4817 C 0 0 1 0 0 0 -3.7438 6.1193 1.3652 H 0 0 0 0 0 0 -3.3011 8.0459 0.4946 C 0 0 0 0 0 0 -4.6771 8.3565 -0.0809 C 0 0 0 0 0 0 -5.1570 7.0213 -0.6581 C 0 0 0 0 0 0 -4.0022 6.1957 -0.6701 O 0 0 0 0 0 0 4.0785 1.3882 4.1661 H 0 0 0 0 0 0 5.9618 -0.1767 3.7251 H 0 0 0 0 0 0 6.1794 -1.2645 1.4995 H 0 0 0 0 0 0 2.4249 1.8784 2.4014 H 0 0 0 0 0 0 2.5253 3.5314 0.2732 H 0 0 0 0 0 0 0.6387 5.0924 0.4383 H 0 0 0 0 0 0 -0.2115 0.2762 -0.4530 H 0 0 0 0 0 0 -2.8267 4.1956 -0.1328 H 0 0 0 0 0 0 -1.2435 6.1915 1.2317 H 0 0 0 0 0 0 -1.3274 6.3655 -0.5197 H 0 0 0 0 0 0 -3.1515 8.4603 1.4918 H 0 0 0 0 0 0 -2.5322 8.4575 -0.1604 H 0 0 0 0 0 0 -5.3662 8.7162 0.6839 H 0 0 0 0 0 0 -4.6070 9.1209 -0.8556 H 0 0 0 0 0 0 -5.9127 6.5718 -0.0119 H 0 0 0 0 0 0 -5.5813 7.1223 -1.6574 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03908805 > 24_R_29_23_26_25 > 68.249 > 8.68318e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03908805-1702 $$$$ ZINC03908805 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1611 0.8941 3.2072 C 0 0 0 0 0 0 5.2285 0.0152 2.9406 C 0 0 0 0 0 0 5.3692 -0.5625 1.6626 C 0 0 0 0 0 0 4.4345 -0.2557 0.6424 C 0 0 0 0 0 0 3.3703 0.6438 0.9023 C 0 0 0 0 0 0 3.2343 1.2098 2.1941 C 0 0 0 0 0 0 2.4777 0.9232 -0.1651 C 0 0 0 0 0 0 2.6217 0.3441 -1.3805 N 0 0 0 0 0 0 3.6210 -0.5104 -1.6218 N 0 0 0 0 0 0 5.8335 -2.1174 -0.1827 H 0 0 0 0 0 0 4.5122 -0.8157 -0.6554 C 0 0 0 0 0 0 5.4865 -1.7176 -0.9598 O 0 0 0 0 0 0 1.3361 1.8520 -0.0688 C 0 0 0 0 0 0 1.5322 3.2212 0.1926 C 0 0 0 0 0 0 0.4377 4.0984 0.2797 C 0 0 0 0 0 0 -0.8862 3.6344 0.1007 C 0 0 0 0 0 0 -1.1027 2.2488 -0.1769 C 0 0 0 0 0 0 0.0185 1.3886 -0.2555 C 0 0 0 0 0 0 -2.4476 1.6538 -0.3737 N 0 3 0 0 0 0 -2.5845 0.4588 -0.1253 O 0 0 0 0 0 0 -3.3654 2.3604 -0.7817 O 0 5 0 0 0 0 -1.9036 4.5173 0.2092 N 0 0 0 0 0 0 -1.8453 5.9609 0.3614 C 0 0 0 0 0 0 -3.2644 6.5266 0.4843 C 0 0 1 0 0 0 -3.7666 6.1187 1.3643 H 0 0 0 0 0 0 -3.3405 8.0503 0.4963 C 0 0 0 0 0 0 -4.7166 8.3444 -0.0875 C 0 0 0 0 0 0 -5.1759 7.0042 -0.6697 C 0 0 0 0 0 0 -4.0115 6.1921 -0.6727 O 0 0 0 0 0 0 4.0562 1.3284 4.1922 H 0 0 0 0 0 0 5.9405 -0.2143 3.7219 H 0 0 0 0 0 0 6.2043 -1.2193 1.4810 H 0 0 0 0 0 0 2.4180 1.8809 2.4170 H 0 0 0 0 0 0 2.5345 3.6041 0.3219 H 0 0 0 0 0 0 0.6373 5.1395 0.4829 H 0 0 0 0 0 0 -0.1312 0.3405 -0.4736 H 0 0 0 0 0 0 -2.8096 4.2080 -0.1440 H 0 0 0 0 0 0 -1.2661 6.2208 1.2483 H 0 0 0 0 0 0 -1.3400 6.3931 -0.5036 H 0 0 0 0 0 0 -3.2016 8.4669 1.4942 H 0 0 0 0 0 0 -2.5726 8.4705 -0.1545 H 0 0 0 0 0 0 -5.4150 8.6939 0.6736 H 0 0 0 0 0 0 -4.6514 9.1109 -0.8604 H 0 0 0 0 0 0 -5.9317 6.5451 -0.0304 H 0 0 0 0 0 0 -5.5927 7.1009 -1.6726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03908805 > 24_R_29_23_26_25 > 75.2351 > 6.09368e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03908805-1703 $$$$ ZINC03908805 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 4.1611 0.8941 3.2072 C 0 0 0 0 0 0 5.2285 0.0152 2.9406 C 0 0 0 0 0 0 5.3692 -0.5625 1.6626 C 0 0 0 0 0 0 4.4345 -0.2557 0.6424 C 0 0 0 0 0 0 3.3703 0.6438 0.9023 C 0 0 0 0 0 0 3.2343 1.2098 2.1941 C 0 0 0 0 0 0 2.4777 0.9232 -0.1651 C 0 0 0 0 0 0 2.6217 0.3441 -1.3805 N 0 0 0 0 0 0 3.6210 -0.5104 -1.6218 N 0 0 0 0 0 0 5.8335 -2.1174 -0.1827 H 0 0 0 0 0 0 4.5122 -0.8157 -0.6554 C 0 0 0 0 0 0 5.4865 -1.7176 -0.9598 O 0 0 0 0 0 0 1.3361 1.8520 -0.0688 C 0 0 0 0 0 0 1.5322 3.2212 0.1926 C 0 0 0 0 0 0 0.4377 4.0984 0.2797 C 0 0 0 0 0 0 -0.8862 3.6344 0.1007 C 0 0 0 0 0 0 -1.1027 2.2488 -0.1769 C 0 0 0 0 0 0 0.0185 1.3886 -0.2555 C 0 0 0 0 0 0 -2.4476 1.6538 -0.3737 N 0 3 0 0 0 0 -2.5845 0.4588 -0.1253 O 0 0 0 0 0 0 -3.3654 2.3604 -0.7817 O 0 5 0 0 0 0 -1.9036 4.5173 0.2092 N 0 0 0 0 0 0 -1.8453 5.9609 0.3614 C 0 0 0 0 0 0 -3.2644 6.5266 0.4843 C 0 0 1 0 0 0 -3.7666 6.1187 1.3643 H 0 0 0 0 0 0 -3.3405 8.0503 0.4963 C 0 0 0 0 0 0 -4.7166 8.3444 -0.0875 C 0 0 0 0 0 0 -5.1759 7.0042 -0.6697 C 0 0 0 0 0 0 -4.0115 6.1921 -0.6727 O 0 0 0 0 0 0 4.0562 1.3284 4.1922 H 0 0 0 0 0 0 5.9405 -0.2143 3.7219 H 0 0 0 0 0 0 6.2043 -1.2193 1.4810 H 0 0 0 0 0 0 2.4180 1.8809 2.4170 H 0 0 0 0 0 0 2.5345 3.6041 0.3219 H 0 0 0 0 0 0 0.6373 5.1395 0.4829 H 0 0 0 0 0 0 -0.1312 0.3405 -0.4736 H 0 0 0 0 0 0 -2.8096 4.2080 -0.1440 H 0 0 0 0 0 0 -1.2661 6.2208 1.2483 H 0 0 0 0 0 0 -1.3400 6.3931 -0.5036 H 0 0 0 0 0 0 -3.2016 8.4669 1.4942 H 0 0 0 0 0 0 -2.5726 8.4705 -0.1545 H 0 0 0 0 0 0 -5.4150 8.6939 0.6736 H 0 0 0 0 0 0 -4.6514 9.1109 -0.8604 H 0 0 0 0 0 0 -5.9317 6.5451 -0.0304 H 0 0 0 0 0 0 -5.5927 7.1009 -1.6726 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 33 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03908805 > 24_R_29_23_26_25 > 75.2351 > 6.09368e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03908805-1704 $$$$ ZINC03908811 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8279 1.8517 -1.1566 C 0 0 0 0 0 0 2.5336 1.1325 -0.7726 C 0 0 2 0 0 0 2.4287 0.2176 -1.3590 H 0 0 0 0 0 0 1.2865 2.0095 -0.9191 C 0 0 0 0 0 0 0.1118 1.2797 -0.4548 N 0 0 0 0 0 0 -1.1488 1.7398 -0.2792 C 0 0 0 0 0 0 -1.3910 3.1292 -0.4231 C 0 0 0 0 0 0 -2.6762 3.6681 -0.2397 C 0 0 0 0 0 0 -3.7325 2.8061 0.0969 C 0 0 0 0 0 0 -3.5260 1.4229 0.2370 C 0 0 0 0 0 0 -2.2370 0.8670 0.0536 C 0 0 0 0 0 0 -2.0877 -0.5999 0.2260 N 0 3 0 0 0 0 -2.9412 -1.1878 0.8840 O 0 0 0 0 0 0 -1.1355 -1.1727 -0.2976 O 0 5 0 0 0 0 -5.0844 3.3571 0.2826 C 0 0 0 0 0 0 -5.8638 3.2567 1.5449 C 0 0 0 0 0 0 -5.3365 2.6508 2.7097 C 0 0 0 0 0 0 -6.1090 2.5733 3.8852 C 0 0 0 0 0 0 -7.4118 3.1052 3.9116 C 0 0 0 0 0 0 -7.9420 3.7221 2.7625 C 0 0 0 0 0 0 -7.1720 3.8031 1.5818 C 0 0 0 0 0 0 -7.7163 4.4761 0.3534 C 0 0 0 0 0 0 -8.8437 4.9612 0.3095 O 0 0 0 0 0 0 -6.8648 4.5087 -0.6891 N 0 0 0 0 0 0 -7.1802 4.9562 -1.5364 H 0 0 0 0 0 0 -5.5938 3.9707 -0.7396 N 0 0 0 0 0 0 2.5738 0.8090 0.5945 O 0 0 0 0 0 0 3.9709 2.7576 -0.5668 H 0 0 0 0 0 0 4.6932 1.2089 -0.9916 H 0 0 0 0 0 0 3.8217 2.1345 -2.2094 H 0 0 0 0 0 0 1.1486 2.2978 -1.9627 H 0 0 0 0 0 0 1.4134 2.9283 -0.3435 H 0 0 0 0 0 0 0.1943 0.2655 -0.5266 H 0 0 0 0 0 0 -0.5949 3.8119 -0.6783 H 0 0 0 0 0 0 -2.8442 4.7297 -0.3571 H 0 0 0 0 0 0 -4.3608 0.7805 0.4803 H 0 0 0 0 0 0 -4.3369 2.2427 2.7201 H 0 0 0 0 0 0 -5.7006 2.1063 4.7700 H 0 0 0 0 0 0 -8.0036 3.0458 4.8141 H 0 0 0 0 0 0 -8.9401 4.1380 2.7859 H 0 0 0 0 0 0 1.6732 0.8718 0.8909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 26 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 41 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908811 > 2_R_27_4_1_3 > 44.76 > 9.02211e-05 > 1 > 2_R_27_4_1_3 > 2_R_27_4_1_3 > ZINC03908811-1705 $$$$ ZINC03908811 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8194 1.8721 -1.2041 C 0 0 0 0 0 0 2.5402 1.1415 -0.7918 C 0 0 2 0 0 0 2.4410 0.2152 -1.3609 H 0 0 0 0 0 0 1.2788 1.9980 -0.9374 C 0 0 0 0 0 0 0.1219 1.2627 -0.4383 N 0 0 0 0 0 0 -1.1418 1.7130 -0.2579 C 0 0 0 0 0 0 -1.4059 3.0931 -0.4193 C 0 0 0 0 0 0 -2.6979 3.6122 -0.2286 C 0 0 0 0 0 0 -3.7661 2.7710 0.1340 C 0 0 0 0 0 0 -3.5086 1.3936 0.2847 C 0 0 0 0 0 0 -2.2185 0.8411 0.0985 C 0 0 0 0 0 0 -2.0568 -0.6213 0.2956 N 0 3 0 0 0 0 -2.8888 -1.1996 0.9892 O 0 0 0 0 0 0 -1.1140 -1.1992 -0.2394 O 0 5 0 0 0 0 -5.1233 3.3182 0.3259 C 0 0 0 0 0 0 -5.8588 3.2291 1.5369 C 0 0 0 0 0 0 -5.3440 2.6324 2.7147 C 0 0 0 0 0 0 -6.1325 2.5691 3.8805 C 0 0 0 0 0 0 -7.4366 3.0999 3.8821 C 0 0 0 0 0 0 -7.9566 3.7068 2.7212 C 0 0 0 0 0 0 -7.1655 3.7792 1.5471 C 0 0 0 0 0 0 -7.6255 4.3881 0.3547 C 0 0 0 0 0 0 -8.8588 4.9642 0.3044 O 0 0 0 0 0 0 -6.8656 4.4465 -0.7590 N 0 0 0 0 0 0 -9.2151 5.0855 1.1657 H 0 0 0 0 0 0 -5.6372 3.9196 -0.7730 N 0 0 0 0 0 0 2.6003 0.8426 0.5802 O 0 0 0 0 0 0 3.9564 2.7901 -0.6318 H 0 0 0 0 0 0 4.6958 1.2447 -1.0388 H 0 0 0 0 0 0 3.7961 2.1365 -2.2614 H 0 0 0 0 0 0 1.1203 2.2618 -1.9846 H 0 0 0 0 0 0 1.4015 2.9308 -0.3839 H 0 0 0 0 0 0 0.2100 0.2490 -0.5064 H 0 0 0 0 0 0 -0.6245 3.7842 -0.6964 H 0 0 0 0 0 0 -2.8767 4.6693 -0.3683 H 0 0 0 0 0 0 -4.3315 0.7424 0.5427 H 0 0 0 0 0 0 -4.3440 2.2262 2.7370 H 0 0 0 0 0 0 -5.7384 2.1102 4.7772 H 0 0 0 0 0 0 -8.0372 3.0398 4.7798 H 0 0 0 0 0 0 -8.9620 4.0938 2.7499 H 0 0 0 0 0 0 1.7014 0.9011 0.8834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 41 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908811 > 2_R_27_4_1_3 > 51.29 > 0.000110398 > 1 > 2_R_27_4_1_3 > 2_R_27_4_1_3 > ZINC03908811-1706 $$$$ ZINC03908811 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8194 1.8721 -1.2041 C 0 0 0 0 0 0 2.5402 1.1415 -0.7918 C 0 0 2 0 0 0 2.4410 0.2152 -1.3609 H 0 0 0 0 0 0 1.2788 1.9980 -0.9374 C 0 0 0 0 0 0 0.1219 1.2627 -0.4383 N 0 0 0 0 0 0 -1.1418 1.7130 -0.2579 C 0 0 0 0 0 0 -1.4059 3.0931 -0.4193 C 0 0 0 0 0 0 -2.6979 3.6122 -0.2286 C 0 0 0 0 0 0 -3.7661 2.7710 0.1340 C 0 0 0 0 0 0 -3.5086 1.3936 0.2847 C 0 0 0 0 0 0 -2.2185 0.8411 0.0985 C 0 0 0 0 0 0 -2.0568 -0.6213 0.2956 N 0 3 0 0 0 0 -2.8888 -1.1996 0.9892 O 0 0 0 0 0 0 -1.1140 -1.1992 -0.2394 O 0 5 0 0 0 0 -5.1233 3.3182 0.3259 C 0 0 0 0 0 0 -5.8588 3.2291 1.5369 C 0 0 0 0 0 0 -5.3440 2.6324 2.7147 C 0 0 0 0 0 0 -6.1325 2.5691 3.8805 C 0 0 0 0 0 0 -7.4366 3.0999 3.8821 C 0 0 0 0 0 0 -7.9566 3.7068 2.7212 C 0 0 0 0 0 0 -7.1655 3.7792 1.5471 C 0 0 0 0 0 0 -7.6255 4.3881 0.3547 C 0 0 0 0 0 0 -8.8588 4.9642 0.3044 O 0 0 0 0 0 0 -6.8656 4.4465 -0.7590 N 0 0 0 0 0 0 -9.2151 5.0855 1.1657 H 0 0 0 0 0 0 -5.6372 3.9196 -0.7730 N 0 0 0 0 0 0 2.6003 0.8426 0.5802 O 0 0 0 0 0 0 3.9564 2.7901 -0.6318 H 0 0 0 0 0 0 4.6958 1.2447 -1.0388 H 0 0 0 0 0 0 3.7961 2.1365 -2.2614 H 0 0 0 0 0 0 1.1203 2.2618 -1.9846 H 0 0 0 0 0 0 1.4015 2.9308 -0.3839 H 0 0 0 0 0 0 0.2100 0.2490 -0.5064 H 0 0 0 0 0 0 -0.6245 3.7842 -0.6964 H 0 0 0 0 0 0 -2.8767 4.6693 -0.3683 H 0 0 0 0 0 0 -4.3315 0.7424 0.5427 H 0 0 0 0 0 0 -4.3440 2.2262 2.7370 H 0 0 0 0 0 0 -5.7384 2.1102 4.7772 H 0 0 0 0 0 0 -8.0372 3.0398 4.7798 H 0 0 0 0 0 0 -8.9620 4.0938 2.7499 H 0 0 0 0 0 0 1.7014 0.9011 0.8834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 27 41 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908811 > 2_R_27_4_1_3 > 51.29 > 0.000110398 > 1 > 2_R_27_4_1_3 > 2_R_27_4_1_3 > ZINC03908811-1707 $$$$ ZINC03908817 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.4438 3.0890 -1.5511 C 0 0 0 0 0 0 -2.3292 2.6650 -0.7859 O 0 0 0 0 0 0 -2.0405 1.2864 -0.9570 C 0 0 0 0 0 0 -0.8595 0.9386 -0.0462 C 0 0 0 0 0 0 -1.1776 1.2804 1.3309 N 0 0 0 0 0 0 -0.4423 1.0939 2.4489 C 0 0 0 0 0 0 0.7782 0.3815 2.3410 C 0 0 0 0 0 0 1.5876 0.1478 3.4661 C 0 0 0 0 0 0 1.1703 0.6369 4.7144 C 0 0 0 0 0 0 -0.0404 1.3382 4.8546 C 0 0 0 0 0 0 -0.8638 1.5821 3.7290 C 0 0 0 0 0 0 -2.1293 2.3270 3.9479 N 0 3 0 0 0 0 -2.6491 2.9247 3.0095 O 0 0 0 0 0 0 -2.5999 2.3333 5.0822 O 0 5 0 0 0 0 2.0044 0.3924 5.9016 C 0 0 0 0 0 0 3.4011 0.8774 6.0576 C 0 0 0 0 0 0 4.0358 1.6734 5.0751 C 0 0 0 0 0 0 5.3615 2.1125 5.2605 C 0 0 0 0 0 0 6.0639 1.7664 6.4301 C 0 0 0 0 0 0 5.4380 0.9856 7.4204 C 0 0 0 0 0 0 4.1089 0.5440 7.2404 C 0 0 0 0 0 0 3.4193 -0.2714 8.2976 C 0 0 0 0 0 0 3.9755 -0.6096 9.3392 O 0 0 0 0 0 0 2.1437 -0.5934 8.0109 N 0 0 0 0 0 0 1.6320 -1.1325 8.6930 H 0 0 0 0 0 0 1.4492 -0.2844 6.8578 N 0 0 0 0 0 0 -3.6179 4.1524 -1.3860 H 0 0 0 0 0 0 -3.2720 2.9379 -2.6176 H 0 0 0 0 0 0 -4.3485 2.5524 -1.2620 H 0 0 0 0 0 0 -1.7895 1.0752 -1.9976 H 0 0 0 0 0 0 -2.9095 0.6795 -0.6961 H 0 0 0 0 0 0 -0.6340 -0.1255 -0.1265 H 0 0 0 0 0 0 0.0281 1.4892 -0.3614 H 0 0 0 0 0 0 -1.9338 1.9630 1.3909 H 0 0 0 0 0 0 1.1138 -0.0016 1.3893 H 0 0 0 0 0 0 2.5117 -0.4040 3.3659 H 0 0 0 0 0 0 -0.3406 1.6939 5.8302 H 0 0 0 0 0 0 3.5157 1.9607 4.1734 H 0 0 0 0 0 0 5.8401 2.7190 4.5050 H 0 0 0 0 0 0 7.0806 2.1046 6.5724 H 0 0 0 0 0 0 5.9749 0.7277 8.3231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 26 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 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908817 > 57.6865 > 9.32956e-05 > 1 > ZINC03908817-1708 $$$$ ZINC03908817 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.4776 3.0869 -1.5509 C 0 0 0 0 0 0 -2.3458 2.6706 -0.8069 O 0 0 0 0 0 0 -2.0673 1.2881 -0.9625 C 0 0 0 0 0 0 -0.8709 0.9466 -0.0695 C 0 0 0 0 0 0 -1.1649 1.2968 1.3107 N 0 0 0 0 0 0 -0.4214 1.0980 2.4213 C 0 0 0 0 0 0 0.7945 0.3862 2.3007 C 0 0 0 0 0 0 1.6097 0.1463 3.4197 C 0 0 0 0 0 0 1.2349 0.6129 4.6933 C 0 0 0 0 0 0 0.0175 1.3117 4.8187 C 0 0 0 0 0 0 -0.8237 1.5727 3.7097 C 0 0 0 0 0 0 -2.0829 2.3236 3.9537 N 0 3 0 0 0 0 -2.6395 2.8931 3.0185 O 0 0 0 0 0 0 -2.5114 2.3675 5.1036 O 0 5 0 0 0 0 2.0824 0.3640 5.8745 C 0 0 0 0 0 0 3.4027 0.8618 6.0265 C 0 0 0 0 0 0 4.0356 1.6853 5.0628 C 0 0 0 0 0 0 5.3523 2.1400 5.2743 C 0 0 0 0 0 0 6.0466 1.7771 6.4443 C 0 0 0 0 0 0 5.4247 0.9666 7.4154 C 0 0 0 0 0 0 4.0971 0.5138 7.2122 C 0 0 0 0 0 0 3.4130 -0.2888 8.1563 C 0 0 0 0 0 0 4.0081 -0.6267 9.3341 O 0 0 0 0 0 0 2.1513 -0.7208 7.9488 N 0 0 0 0 0 0 4.7118 -0.0381 9.5399 H 0 0 0 0 0 0 1.4980 -0.3999 6.8274 N 0 0 0 0 0 0 -3.6427 4.1537 -1.3997 H 0 0 0 0 0 0 -3.3335 2.9167 -2.6186 H 0 0 0 0 0 0 -4.3770 2.5597 -1.2297 H 0 0 0 0 0 0 -1.8372 1.0610 -2.0046 H 0 0 0 0 0 0 -2.9340 0.6892 -0.6767 H 0 0 0 0 0 0 -0.6477 -0.1184 -0.1461 H 0 0 0 0 0 0 0.0117 1.4939 -0.4035 H 0 0 0 0 0 0 -1.9291 1.9684 1.3868 H 0 0 0 0 0 0 1.1226 0.0078 1.3445 H 0 0 0 0 0 0 2.5296 -0.4082 3.3008 H 0 0 0 0 0 0 -0.2744 1.6543 5.8015 H 0 0 0 0 0 0 3.5157 1.9775 4.1623 H 0 0 0 0 0 0 5.8342 2.7671 4.5364 H 0 0 0 0 0 0 7.0604 2.1233 6.5939 H 0 0 0 0 0 0 5.9846 0.6906 8.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908817 > 64.751 > 0.000107762 > 1 > ZINC03908817-1709 $$$$ ZINC03908817 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -3.4776 3.0869 -1.5509 C 0 0 0 0 0 0 -2.3458 2.6706 -0.8069 O 0 0 0 0 0 0 -2.0673 1.2881 -0.9625 C 0 0 0 0 0 0 -0.8709 0.9466 -0.0695 C 0 0 0 0 0 0 -1.1649 1.2968 1.3107 N 0 0 0 0 0 0 -0.4214 1.0980 2.4213 C 0 0 0 0 0 0 0.7945 0.3862 2.3007 C 0 0 0 0 0 0 1.6097 0.1463 3.4197 C 0 0 0 0 0 0 1.2349 0.6129 4.6933 C 0 0 0 0 0 0 0.0175 1.3117 4.8187 C 0 0 0 0 0 0 -0.8237 1.5727 3.7097 C 0 0 0 0 0 0 -2.0829 2.3236 3.9537 N 0 3 0 0 0 0 -2.6395 2.8931 3.0185 O 0 0 0 0 0 0 -2.5114 2.3675 5.1036 O 0 5 0 0 0 0 2.0824 0.3640 5.8745 C 0 0 0 0 0 0 3.4027 0.8618 6.0265 C 0 0 0 0 0 0 4.0356 1.6853 5.0628 C 0 0 0 0 0 0 5.3523 2.1400 5.2743 C 0 0 0 0 0 0 6.0466 1.7771 6.4443 C 0 0 0 0 0 0 5.4247 0.9666 7.4154 C 0 0 0 0 0 0 4.0971 0.5138 7.2122 C 0 0 0 0 0 0 3.4130 -0.2888 8.1563 C 0 0 0 0 0 0 4.0081 -0.6267 9.3341 O 0 0 0 0 0 0 2.1513 -0.7208 7.9488 N 0 0 0 0 0 0 4.7118 -0.0381 9.5399 H 0 0 0 0 0 0 1.4980 -0.3999 6.8274 N 0 0 0 0 0 0 -3.6427 4.1537 -1.3997 H 0 0 0 0 0 0 -3.3335 2.9167 -2.6186 H 0 0 0 0 0 0 -4.3770 2.5597 -1.2297 H 0 0 0 0 0 0 -1.8372 1.0610 -2.0046 H 0 0 0 0 0 0 -2.9340 0.6892 -0.6767 H 0 0 0 0 0 0 -0.6477 -0.1184 -0.1461 H 0 0 0 0 0 0 0.0117 1.4939 -0.4035 H 0 0 0 0 0 0 -1.9291 1.9684 1.3868 H 0 0 0 0 0 0 1.1226 0.0078 1.3445 H 0 0 0 0 0 0 2.5296 -0.4082 3.3008 H 0 0 0 0 0 0 -0.2744 1.6543 5.8015 H 0 0 0 0 0 0 3.5157 1.9775 4.1623 H 0 0 0 0 0 0 5.8342 2.7671 4.5364 H 0 0 0 0 0 0 7.0604 2.1233 6.5939 H 0 0 0 0 0 0 5.9846 0.6906 8.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 24 26 2 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC03908817 > 64.751 > 0.000107762 > 1 > ZINC03908817-1710 $$$$ ZINC03909297 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -1.3058 7.9359 -1.9874 C 0 0 0 0 0 0 -1.0701 6.4295 -1.9863 C 0 0 0 0 0 0 -0.7887 5.8762 -3.0486 O 0 0 0 0 0 0 -1.1948 5.7085 -0.6890 C 0 0 0 0 0 0 -1.4310 6.3897 0.5289 C 0 0 0 0 0 0 -1.5415 5.6703 1.7343 C 0 0 0 0 0 0 -1.4081 4.2698 1.7363 C 0 0 0 0 0 0 -1.1530 3.5749 0.5382 C 0 0 0 0 0 0 -1.0658 4.3015 -0.6728 C 0 0 0 0 0 0 -1.0499 2.1818 0.5877 N 0 0 0 0 0 0 -0.0396 1.5745 0.0991 C 0 0 0 0 0 0 0.1288 0.0742 0.0987 C 0 0 0 0 0 0 1.1939 -0.5036 -0.4994 C 0 0 0 0 0 0 2.2135 0.2815 -1.1719 C 0 0 0 0 0 0 3.2999 -0.3061 -1.8492 C 0 0 0 0 0 0 4.2537 0.4975 -2.5054 C 0 0 0 0 0 0 4.0992 1.9064 -2.4728 C 0 0 0 0 0 0 3.0102 2.4877 -1.7935 C 0 0 0 0 0 0 2.0634 1.6768 -1.1398 C 0 0 0 0 0 0 1.0142 2.2733 -0.4783 O 0 0 0 0 0 0 5.2841 -0.1560 -3.1444 O 0 0 0 0 0 0 6.2624 0.6278 -3.8123 C 0 0 0 0 0 0 -0.8642 -0.7910 0.7450 C 0 0 0 0 0 0 -1.3977 -0.6079 1.8326 O 0 0 0 0 0 0 -1.1628 -1.8955 0.0589 N 0 0 0 0 0 0 -0.5559 8.4373 -1.3766 H 0 0 0 0 0 0 -1.2382 8.3245 -3.0033 H 0 0 0 0 0 0 -2.2970 8.1649 -1.5973 H 0 0 0 0 0 0 -1.5344 7.4641 0.5610 H 0 0 0 0 0 0 -1.7305 6.1909 2.6617 H 0 0 0 0 0 0 -1.4996 3.7226 2.6639 H 0 0 0 0 0 0 -0.8973 3.7738 -1.6015 H 0 0 0 0 0 0 1.3383 -1.5739 -0.4810 H 0 0 0 0 0 0 3.4105 -1.3802 -1.8729 H 0 0 0 0 0 0 4.8011 2.5649 -2.9608 H 0 0 0 0 0 0 2.8979 3.5620 -1.7725 H 0 0 0 0 0 0 7.0053 -0.0308 -4.2620 H 0 0 0 0 0 0 5.8193 1.2203 -4.6139 H 0 0 0 0 0 0 6.7848 1.2888 -3.1194 H 0 0 0 0 0 0 -0.7756 -2.0558 -0.8555 H 0 0 0 0 0 0 -1.8442 -2.5169 0.4651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 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 21 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 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03909297 > 21.8082 > 9.92467e-05 > 1 > ZINC03909297-1711 $$$$ ZINC03911020 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.5870 -1.1196 0.0715 C 0 0 0 0 0 0 -7.2627 -0.3772 0.0403 C 0 0 0 0 0 0 -6.0583 -1.1074 0.1256 C 0 0 0 0 0 0 -4.8254 -0.4294 0.0991 C 0 0 0 0 0 0 -4.7750 0.9784 -0.0119 C 0 0 0 0 0 0 -5.9782 1.7026 -0.0964 C 0 0 0 0 0 0 -7.2221 1.0347 -0.0712 C 0 0 0 0 0 0 -8.5013 1.8476 -0.1626 C 0 0 0 0 0 0 -3.5453 1.6549 -0.0369 N 0 0 0 0 0 0 -2.4423 1.0005 0.0340 C 0 0 0 0 0 0 -2.3995 -0.5308 0.1532 C 0 0 0 0 0 0 -1.3499 -1.1665 0.1995 O 0 0 0 0 0 0 -3.6021 -1.1311 0.1813 N 0 0 0 0 0 0 -3.6215 -2.1333 0.2676 H 0 0 0 0 0 0 -1.1796 1.7846 0.0211 C 0 0 0 0 0 0 -0.9545 2.6582 1.1089 C 0 0 0 0 0 0 0.2168 3.4424 1.1882 C 0 0 0 0 0 0 1.1651 3.3471 0.1474 C 0 0 0 0 0 0 0.9475 2.4895 -0.9469 C 0 0 0 0 0 0 -0.2188 1.6897 -1.0252 C 0 0 0 0 0 0 -0.4654 0.8569 -2.1583 N 0 0 0 0 0 0 0.4251 0.2045 -2.9241 C 0 0 0 0 0 0 1.6440 0.2810 -2.7983 O 0 0 0 0 0 0 -0.1602 -0.6791 -4.0165 C 0 0 0 0 0 0 0.4416 4.3473 2.3342 N 0 3 0 0 0 0 -0.4008 4.3712 3.2258 O 0 0 0 0 0 0 1.4585 5.0334 2.3402 O 0 5 0 0 0 0 -9.1872 -0.7940 0.9214 H 0 0 0 0 0 0 -9.1510 -0.9337 -0.8428 H 0 0 0 0 0 0 -8.4407 -2.1963 0.1600 H 0 0 0 0 0 0 -6.0838 -2.1838 0.2120 H 0 0 0 0 0 0 -5.9411 2.7793 -0.1794 H 0 0 0 0 0 0 -9.1152 1.6957 0.7254 H 0 0 0 0 0 0 -8.2909 2.9144 -0.2432 H 0 0 0 0 0 0 -9.0791 1.5548 -1.0394 H 0 0 0 0 0 0 -1.6933 2.7275 1.8955 H 0 0 0 0 0 0 2.0677 3.9406 0.1808 H 0 0 0 0 0 0 1.6921 2.4667 -1.7296 H 0 0 0 0 0 0 -1.4299 0.6450 -2.3557 H 0 0 0 0 0 0 -0.7828 -0.0943 -4.6934 H 0 0 0 0 0 0 0.6384 -1.1380 -4.6003 H 0 0 0 0 0 0 -0.7613 -1.4767 -3.5797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 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 32 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03911020 > 31.4283 > 8.17283e-05 > 1 > ZINC03911020-1712 $$$$ ZINC03911072 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4477 7.2047 0.5190 C 0 0 0 0 0 0 0.7186 5.7286 0.3191 C 0 0 0 0 0 0 2.0347 5.2346 0.3299 C 0 0 0 0 0 0 2.2327 3.8583 0.1477 C 0 0 0 0 0 0 3.6131 3.3982 0.2050 C 0 0 0 0 0 0 4.6502 4.2249 0.4602 C 0 0 0 0 0 0 4.4004 5.7042 0.6893 C 0 0 0 0 0 0 5.3020 6.5581 0.9896 N 0 0 0 0 0 0 4.9386 7.8909 1.2096 C 0 0 0 0 0 0 5.3932 8.8662 0.2983 C 0 0 0 0 0 0 5.0602 10.2209 0.4756 C 0 0 0 0 0 0 4.2759 10.6099 1.5755 C 0 0 0 0 0 0 3.8305 9.6464 2.5002 C 0 0 0 0 0 0 4.1595 8.2773 2.3331 C 0 0 0 0 0 0 3.7652 7.2883 3.2128 O 0 0 0 0 0 0 2.8964 7.6370 4.2792 C 0 0 0 0 0 0 3.0844 6.1034 0.5108 O 0 0 0 0 0 0 5.9743 3.5754 0.5309 C 0 0 0 0 0 0 6.1904 2.3878 0.3007 O 0 0 0 0 0 0 7.0056 4.3389 0.8757 N 0 0 0 0 0 0 1.1151 3.0142 -0.0491 C 0 0 0 0 0 0 -0.1614 3.6211 -0.0476 C 0 0 0 0 0 0 -0.3590 4.9441 0.1345 N 0 0 0 0 0 0 1.2889 1.5121 -0.2479 C 0 0 0 0 0 0 0.0852 0.8000 -0.4485 O 0 0 0 0 0 0 0.9170 7.5506 1.4401 H 0 0 0 0 0 0 0.8617 7.7757 -0.3116 H 0 0 0 0 0 0 -0.6214 7.4093 0.5799 H 0 0 0 0 0 0 3.7840 2.3437 0.0493 H 0 0 0 0 0 0 5.9966 8.5731 -0.5483 H 0 0 0 0 0 0 5.4082 10.9598 -0.2317 H 0 0 0 0 0 0 4.0205 11.6504 1.7149 H 0 0 0 0 0 0 3.2409 9.9871 3.3367 H 0 0 0 0 0 0 2.6419 6.7390 4.8419 H 0 0 0 0 0 0 3.3729 8.3342 4.9694 H 0 0 0 0 0 0 1.9651 8.0691 3.9106 H 0 0 0 0 0 0 6.8359 5.3217 1.0729 H 0 0 0 0 0 0 7.9221 3.9286 0.9403 H 0 0 0 0 0 0 -1.0603 3.0401 -0.1903 H 0 0 0 0 0 0 1.7933 1.0954 0.6252 H 0 0 0 0 0 0 1.9356 1.3412 -1.1097 H 0 0 0 0 0 0 0.2862 -0.1179 -0.5634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 2 0 0 0 2 3 1 0 0 0 3 17 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 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 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC03911072 > -17.4927 > 0.000124652 > 1 > ZINC03911072-1713 $$$$ ZINC03912073 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.2392 0.2911 0.8889 C 0 0 0 0 0 0 -0.1369 1.6112 0.1446 C 0 0 0 0 0 0 -1.1539 2.1886 -0.4045 N 0 0 0 0 0 0 -2.3900 1.6339 -0.3486 N 0 0 0 0 0 0 -3.4958 2.1936 -0.8597 C 0 0 0 0 0 0 -3.5277 3.3059 -1.3846 O 0 0 0 0 0 0 -4.7459 1.3808 -0.6892 C 0 0 0 0 0 0 -4.7345 -0.0179 -0.8886 C 0 0 0 0 0 0 -5.9220 -0.7599 -0.7526 C 0 0 0 0 0 0 -7.1264 -0.1121 -0.4200 C 0 0 0 0 0 0 -7.1613 1.2879 -0.2150 C 0 0 0 0 0 0 -5.9603 2.0241 -0.3677 C 0 0 0 0 0 0 -8.4016 1.9300 0.1025 N 0 0 0 0 0 0 -9.6890 1.3480 -0.2665 C 0 0 0 0 0 0 -10.7287 2.4465 -0.0196 C 0 0 0 0 0 0 -10.0433 3.4284 0.9291 C 0 0 0 0 0 0 -8.5751 3.0538 0.8264 C 0 0 0 0 0 0 -7.7058 3.7216 1.3834 O 0 0 0 0 0 0 1.1897 2.2770 0.0389 C 0 0 0 0 0 0 2.3531 1.6812 0.5860 C 0 0 0 0 0 0 3.6083 2.3124 0.4846 C 0 0 0 0 0 0 3.7242 3.5535 -0.1668 C 0 0 0 0 0 0 2.5814 4.1607 -0.7171 C 0 0 0 0 0 0 1.3276 3.5280 -0.6143 C 0 0 0 0 0 0 4.9167 4.1538 -0.2629 N 0 0 0 0 0 0 0.0960 0.4122 1.9192 H 0 0 0 0 0 0 -1.2416 -0.1290 0.9368 H 0 0 0 0 0 0 0.3928 -0.4607 0.4158 H 0 0 0 0 0 0 -2.4640 0.7499 0.1257 H 0 0 0 0 0 0 -3.8231 -0.5266 -1.1684 H 0 0 0 0 0 0 -5.9122 -1.8285 -0.9116 H 0 0 0 0 0 0 -8.0193 -0.7107 -0.3213 H 0 0 0 0 0 0 -5.9515 3.0993 -0.2482 H 0 0 0 0 0 0 -9.6949 1.0149 -1.3053 H 0 0 0 0 0 0 -9.8906 0.4869 0.3723 H 0 0 0 0 0 0 -10.9727 2.9493 -0.9567 H 0 0 0 0 0 0 -11.6557 2.0480 0.3940 H 0 0 0 0 0 0 -10.2057 4.4679 0.6437 H 0 0 0 0 0 0 -10.3730 3.2910 1.9590 H 0 0 0 0 0 0 2.3095 0.7304 1.0934 H 0 0 0 0 0 0 4.4773 1.8331 0.9108 H 0 0 0 0 0 0 2.6504 5.1131 -1.2220 H 0 0 0 0 0 0 0.4689 4.0219 -1.0469 H 0 0 0 0 0 0 5.0098 5.0755 -0.6652 H 0 0 0 0 0 0 5.7386 3.7769 0.1861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03912073 > 34.9724 > 7.01721e-05 > 1 > ZINC03912073-1714 $$$$ ZINC03912150 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.6305 1.8472 3.5480 C 0 0 0 0 0 0 0.4112 2.1442 2.0515 C 0 0 0 0 0 0 1.5060 3.1374 1.6050 C 0 0 0 0 0 0 -0.9534 2.8354 1.8612 C 0 0 0 0 0 0 0.4359 0.8257 1.2564 C 0 0 0 0 0 0 -0.5139 -0.1825 1.5539 C 0 0 0 0 0 0 -0.5230 -1.4025 0.8494 C 0 0 0 0 0 0 0.4238 -1.6257 -0.1665 C 0 0 0 0 0 0 1.3790 -0.6413 -0.4755 C 0 0 0 0 0 0 1.3840 0.5781 0.2306 C 0 0 0 0 0 0 0.4204 -3.1729 -1.0718 S 0 0 0 0 0 0 1.8063 -3.5298 -1.4174 O 0 0 0 0 0 0 -0.4563 -4.1276 -0.3797 O 0 0 0 0 0 0 -0.3693 -2.7597 -2.5436 N 0 0 2 0 0 0 0.2339 -1.8322 -3.3990 N 0 0 0 0 0 0 0.7859 -2.3599 -4.4409 C 0 0 0 0 0 0 0.7357 -3.7837 -4.8328 C 0 0 0 0 0 0 -0.3769 -4.2434 -5.5708 C 0 0 0 0 0 0 -0.4441 -5.5799 -6.0098 C 0 0 0 0 0 0 0.6095 -6.4672 -5.7180 C 0 0 0 0 0 0 1.7213 -6.0170 -4.9801 C 0 0 0 0 0 0 1.7872 -4.6838 -4.5269 C 0 0 0 0 0 0 2.8677 -4.2987 -3.7830 O 0 0 0 0 0 0 0.5585 -7.7624 -6.1437 O 0 0 0 0 0 0 1.5820 1.3398 3.7122 H 0 0 0 0 0 0 0.6425 2.7636 4.1390 H 0 0 0 0 0 0 -0.1523 1.2119 3.9619 H 0 0 0 0 0 0 1.3950 3.4164 0.5565 H 0 0 0 0 0 0 1.4630 4.0605 2.1842 H 0 0 0 0 0 0 2.5062 2.7246 1.7428 H 0 0 0 0 0 0 -1.7791 2.2273 2.2302 H 0 0 0 0 0 0 -0.9961 3.7863 2.3933 H 0 0 0 0 0 0 -1.1457 3.0413 0.8075 H 0 0 0 0 0 0 -1.2465 -0.0287 2.3323 H 0 0 0 0 0 0 -1.2474 -2.1678 1.0877 H 0 0 0 0 0 0 2.1008 -0.8291 -1.2575 H 0 0 0 0 0 0 2.1322 1.3074 -0.0381 H 0 0 0 0 0 0 -1.3471 -2.5353 -2.3661 H 0 0 0 0 0 0 1.3408 -1.6995 -5.1076 H 0 0 0 0 0 0 -1.1829 -3.5647 -5.8077 H 0 0 0 0 0 0 -1.3040 -5.9099 -6.5737 H 0 0 0 0 0 0 2.5249 -6.7011 -4.7496 H 0 0 0 0 0 0 2.5988 -3.9343 -2.9380 H 0 0 0 0 0 0 -0.2303 -7.9873 -6.6114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 M END > ZINC03912150 > 22.0035 > 0.000157897 > 1 > 14_S_11_15_38 > 14_S_11_15_38 > ZINC03912150-1715 $$$$ ZINC03912239 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.0834 0.3173 -0.5357 C 0 0 0 0 0 0 0.8574 0.5393 0.6532 C 0 0 0 0 0 0 0.1152 1.0367 1.8783 C 0 0 0 0 0 0 -0.0626 2.4184 2.0876 C 0 0 0 0 0 0 -0.7564 2.8816 3.2229 C 0 0 0 0 0 0 -1.2850 1.9676 4.1679 C 0 0 0 0 0 0 -1.1073 0.5827 3.9420 C 0 0 0 0 0 0 -0.4128 0.1196 2.8078 C 0 0 0 0 0 0 -2.0177 2.4103 5.3939 C 0 0 0 0 0 0 -2.7473 1.6284 6.0118 O 0 0 0 0 0 0 -1.8128 3.8056 5.8605 C 0 0 0 0 0 0 -2.5794 4.4336 6.7787 C 0 0 0 0 0 0 -3.6779 3.9099 7.4517 N 0 0 0 0 0 0 -4.5573 4.5336 8.2613 C 0 0 0 0 0 0 -4.5327 5.9297 8.4999 C 0 0 0 0 0 0 -5.4818 6.5225 9.3573 C 0 0 0 0 0 0 -6.4615 5.7222 9.9733 C 0 0 0 0 0 0 -6.4970 4.3348 9.7450 C 0 0 0 0 0 0 -5.5472 3.7450 8.8873 C 0 0 0 0 0 0 -7.6585 6.4598 11.0826 S 0 0 0 0 0 0 -7.2017 7.8099 11.4365 O 0 0 0 0 0 0 -9.0133 6.2188 10.5717 O 0 0 0 0 0 0 -7.4945 5.5245 12.4917 N 0 0 0 0 0 0 -0.8494 -0.4212 -0.2973 H 0 0 0 0 0 0 -0.5881 1.2424 -0.8156 H 0 0 0 0 0 0 0.4657 -0.0405 -1.4068 H 0 0 0 0 0 0 1.3740 -0.3898 0.8977 H 0 0 0 0 0 0 1.6332 1.2578 0.3854 H 0 0 0 0 0 0 0.3270 3.1286 1.3723 H 0 0 0 0 0 0 -0.8904 3.9467 3.3343 H 0 0 0 0 0 0 -1.5050 -0.1365 4.6450 H 0 0 0 0 0 0 -0.2904 -0.9430 2.6540 H 0 0 0 0 0 0 -0.9858 4.3547 5.4393 H 0 0 0 0 0 0 -2.3320 5.4483 7.0474 H 0 0 0 0 0 0 -3.8458 2.9198 7.2880 H 0 0 0 0 0 0 -3.8013 6.5699 8.0331 H 0 0 0 0 0 0 -5.4653 7.5868 9.5415 H 0 0 0 0 0 0 -7.2556 3.7361 10.2280 H 0 0 0 0 0 0 -5.5848 2.6786 8.7164 H 0 0 0 0 0 0 -6.6399 5.8035 12.9679 H 0 0 0 0 0 0 -8.3055 5.6996 13.0809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03912239 > 6.40734 > 0.000110647 > 1 > ZINC03912239-1716 $$$$ ZINC03912301 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.9355 0.0148 -3.9563 C 0 0 0 0 0 0 1.6318 -1.2305 -3.1496 C 0 0 0 0 0 0 1.6723 -1.1905 -1.7431 C 0 0 0 0 0 0 1.3864 -2.3462 -0.9916 C 0 0 0 0 0 0 1.0591 -3.5683 -1.6312 C 0 0 0 0 0 0 1.0097 -3.5891 -3.0472 C 0 0 0 0 0 0 1.2959 -2.4334 -3.7990 C 0 0 0 0 0 0 0.7501 -4.7574 -0.8884 N 0 0 0 0 0 0 0.0169 -5.8698 -1.4872 C 0 0 0 0 0 0 -0.3051 -6.8559 -0.3475 C 0 0 1 0 0 0 -0.0416 -7.8688 -0.6537 H 0 0 0 0 0 0 0.5896 -6.4068 0.8151 C 0 0 0 0 0 0 1.1389 -5.0662 0.3648 C 0 0 0 0 0 0 1.8839 -4.4163 1.0967 O 0 0 0 0 0 0 -1.7849 -6.8139 0.0528 C 0 0 0 0 0 0 -2.3029 -5.7404 0.3517 O 0 0 0 0 0 0 -2.4397 -7.9838 0.0610 N 0 0 0 0 0 0 -3.7596 -8.1174 0.3466 N 0 0 0 0 0 0 -4.2858 -9.2930 0.4326 C 0 0 0 0 0 0 -3.5608 -10.5841 0.4196 C 0 0 0 0 0 0 -2.4085 -10.7662 1.2210 C 0 0 0 0 0 0 -1.7207 -11.9945 1.2252 C 0 0 0 0 0 0 -2.1860 -13.0605 0.4345 C 0 0 0 0 0 0 -3.3427 -12.9004 -0.3510 C 0 0 0 0 0 0 -4.0355 -11.6719 -0.3579 C 0 0 0 0 0 0 -5.1579 -11.5538 -1.1298 O 0 0 0 0 0 0 1.0233 0.5897 -4.1168 H 0 0 0 0 0 0 2.6546 0.6485 -3.4363 H 0 0 0 0 0 0 2.3562 -0.2429 -4.9285 H 0 0 0 0 0 0 1.9179 -0.2722 -1.2296 H 0 0 0 0 0 0 1.4120 -2.2668 0.0851 H 0 0 0 0 0 0 0.7581 -4.4903 -3.5844 H 0 0 0 0 0 0 1.2541 -2.4753 -4.8777 H 0 0 0 0 0 0 -0.8818 -5.5033 -1.9883 H 0 0 0 0 0 0 0.6411 -6.3561 -2.2373 H 0 0 0 0 0 0 0.0564 -6.2880 1.7601 H 0 0 0 0 0 0 1.4159 -7.0987 0.9759 H 0 0 0 0 0 0 -1.9616 -8.8387 -0.1786 H 0 0 0 0 0 0 -5.3716 -9.3504 0.5176 H 0 0 0 0 0 0 -2.0578 -9.9641 1.8555 H 0 0 0 0 0 0 -0.8433 -12.1221 1.8437 H 0 0 0 0 0 0 -1.6621 -14.0060 0.4390 H 0 0 0 0 0 0 -3.6921 -13.7326 -0.9446 H 0 0 0 0 0 0 -5.3941 -12.3404 -1.5969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 M END > ZINC03912301 > 10_R_15_9_12_11 > 29.1009 > 8.27637e-05 > 1 > 10_R_15_9_12_11 > 10_R_15_9_12_11 > ZINC03912301-1717 $$$$ ZINC03912357 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -4.2653 8.2357 2.5856 C 0 0 0 0 0 0 -3.0510 8.9807 2.3098 N 0 0 0 0 0 0 -3.0148 10.3560 2.1410 C 0 0 0 0 0 0 -1.7199 10.7317 1.9303 C 0 0 0 0 0 0 -0.9269 9.5532 1.9674 C 0 0 0 0 0 0 -1.7518 8.4842 2.1901 C 0 0 0 0 0 0 -1.4115 7.0615 2.2917 C 0 0 0 0 0 0 -2.2234 5.9004 2.0963 C 0 0 0 0 0 0 -1.3589 4.8668 2.3028 C 0 0 0 0 0 0 -0.1259 5.3880 2.6074 N 0 0 0 0 0 0 0.7006 4.8717 2.8727 H 0 0 0 0 0 0 -0.1509 6.7347 2.5847 N 0 0 0 0 0 0 -1.7080 3.4331 2.2055 C 0 0 0 0 0 0 -2.8765 3.0611 2.3060 O 0 0 0 0 0 0 -0.6860 2.6092 1.9295 N 0 0 0 0 0 0 -0.7834 1.2582 1.8349 N 0 0 0 0 0 0 0.2290 0.5687 1.4267 C 0 0 0 0 0 0 1.4902 1.1083 0.8700 C 0 0 0 0 0 0 1.4688 2.1231 -0.1146 C 0 0 0 0 0 0 2.6689 2.6293 -0.6471 C 0 0 0 0 0 0 3.9060 2.1184 -0.2126 C 0 0 0 0 0 0 3.9496 1.0867 0.7560 C 0 0 0 0 0 0 2.7411 0.5880 1.2842 C 0 0 0 0 0 0 2.8369 -0.4048 2.2154 O 0 0 0 0 0 0 5.1109 0.5171 1.2371 O 0 0 0 0 0 0 6.3488 0.9856 0.7207 C 0 0 0 0 0 0 -4.0951 7.5282 3.3975 H 0 0 0 0 0 0 -5.0631 8.9144 2.8877 H 0 0 0 0 0 0 -4.5829 7.7029 1.6895 H 0 0 0 0 0 0 -3.9166 10.9495 2.1932 H 0 0 0 0 0 0 -1.3772 11.7438 1.7706 H 0 0 0 0 0 0 0.1434 9.4800 1.8404 H 0 0 0 0 0 0 -3.2657 5.8163 1.8332 H 0 0 0 0 0 0 0.2292 2.9906 1.7574 H 0 0 0 0 0 0 0.1603 -0.5173 1.5028 H 0 0 0 0 0 0 0.5265 2.5069 -0.4810 H 0 0 0 0 0 0 2.6404 3.4055 -1.3992 H 0 0 0 0 0 0 4.8063 2.5286 -0.6445 H 0 0 0 0 0 0 3.7544 -0.6077 2.3467 H 0 0 0 0 0 0 6.4203 0.8212 -0.3554 H 0 0 0 0 0 0 6.4955 2.0451 0.9353 H 0 0 0 0 0 0 7.1658 0.4389 1.1916 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 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 38 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03912357 > 32.8447 > 8.51584e-05 > 1 > ZINC03912357-1718 $$$$ ZINC03912608 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.6893 -2.9778 0.9605 C 0 0 0 0 0 0 -2.2368 -3.1058 0.5493 C 0 0 0 0 0 0 -1.3506 -2.1337 0.3286 C 0 0 0 0 0 0 -0.0896 -2.7470 -0.0710 C 0 0 0 0 0 0 0.9314 -2.1773 -0.4612 O 0 0 0 0 0 0 -0.3073 -4.0816 -0.0120 N 0 0 0 0 0 0 -1.6377 -4.3232 0.3564 N 0 0 0 0 0 0 -2.2588 -5.4113 -0.3949 C 0 0 0 0 0 0 0.6773 -5.1122 -0.0666 C 0 0 0 0 0 0 0.6299 -6.1839 0.8544 C 0 0 0 0 0 0 1.5845 -7.2180 0.7963 C 0 0 0 0 0 0 2.5934 -7.1913 -0.1853 C 0 0 0 0 0 0 2.6472 -6.1291 -1.1079 C 0 0 0 0 0 0 1.6928 -5.0948 -1.0502 C 0 0 0 0 0 0 -1.5596 -0.7633 0.3891 N 0 0 0 0 0 0 -0.6308 0.1693 0.6920 C 0 0 0 0 0 0 -0.5382 1.4044 0.0061 C 0 0 0 0 0 0 0.4920 2.2566 0.4678 C 0 0 0 0 0 0 1.3013 1.9308 1.4813 N 0 0 0 0 0 0 1.1040 0.7500 2.0543 C 0 0 0 0 0 0 0.1700 -0.1295 1.7327 N 0 0 0 0 0 0 0.7526 3.4747 -0.0252 N 0 0 0 0 0 0 -1.4384 1.7572 -1.1136 N 0 3 0 0 0 0 -2.5940 1.3410 -1.0851 O 0 0 0 0 0 0 -0.9979 2.4488 -2.0270 O 0 5 0 0 0 0 -3.7736 -2.3113 1.8193 H 0 0 0 0 0 0 -4.2795 -2.5619 0.1441 H 0 0 0 0 0 0 -4.1137 -3.9412 1.2429 H 0 0 0 0 0 0 -3.3168 -5.2182 -0.5723 H 0 0 0 0 0 0 -1.7853 -5.5510 -1.3679 H 0 0 0 0 0 0 -2.1802 -6.3462 0.1599 H 0 0 0 0 0 0 -0.1343 -6.2088 1.6178 H 0 0 0 0 0 0 1.5447 -8.0296 1.5083 H 0 0 0 0 0 0 3.3279 -7.9828 -0.2286 H 0 0 0 0 0 0 3.4222 -6.1044 -1.8602 H 0 0 0 0 0 0 1.7459 -4.2861 -1.7652 H 0 0 0 0 0 0 -2.3717 -0.4198 -0.1059 H 0 0 0 0 0 0 1.7504 0.4949 2.8805 H 0 0 0 0 0 0 0.4076 3.7109 -0.9471 H 0 0 0 0 0 0 1.6203 3.9067 0.2527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03912608 > -49.875 > 3.93916e-05 > 1 > ZINC03912608-1719 $$$$ ZINC03912626 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.4033 -4.8772 -2.1503 C 0 0 0 0 0 0 0.6864 -3.7880 -2.1880 C 0 0 0 0 0 0 0.6627 -3.0045 -0.8467 C 0 0 0 0 0 0 1.8600 -2.0705 -0.7193 C 0 0 0 0 0 0 1.7896 -0.8081 -0.4689 N 0 0 0 0 0 0 0.5857 -0.2035 -0.3223 N 0 0 0 0 0 0 0.4284 1.0987 -0.0471 C 0 0 0 0 0 0 1.3667 1.8769 0.1211 O 0 0 0 0 0 0 -1.0133 1.5892 0.0541 C 0 0 0 0 0 0 -1.1182 3.1205 0.2094 C 0 0 0 0 0 0 -2.5584 3.6271 0.1751 C 0 0 0 0 0 0 -3.4895 2.8250 0.1260 O 0 0 0 0 0 0 -2.6967 4.9637 0.1887 N 0 0 0 0 0 0 -3.8795 5.7531 0.1657 C 0 0 0 0 0 0 -3.7362 7.1186 -0.1640 C 0 0 0 0 0 0 -4.8571 7.9708 -0.1924 C 0 0 0 0 0 0 -6.1340 7.4666 0.1164 C 0 0 0 0 0 0 -6.2866 6.1098 0.4573 C 0 0 0 0 0 0 -5.1667 5.2561 0.4861 C 0 0 0 0 0 0 3.2297 -2.6740 -0.8918 C 0 0 0 0 0 0 3.2452 -3.5239 -2.1641 C 0 0 0 0 0 0 4.1895 -3.4898 -2.9494 O 0 0 0 0 0 0 2.0640 -4.4758 -2.3854 C 0 0 0 0 0 0 0.3727 -2.8437 -3.3730 C 0 0 0 0 0 0 -1.3967 -4.4468 -2.0162 H 0 0 0 0 0 0 -0.4217 -5.4540 -3.0762 H 0 0 0 0 0 0 -0.2408 -5.5819 -1.3336 H 0 0 0 0 0 0 0.7018 -3.7111 -0.0162 H 0 0 0 0 0 0 -0.2935 -2.4942 -0.7408 H 0 0 0 0 0 0 -0.2240 -0.7897 -0.4471 H 0 0 0 0 0 0 -1.5472 1.2712 -0.8426 H 0 0 0 0 0 0 -1.4915 1.0970 0.9018 H 0 0 0 0 0 0 -0.6603 3.4283 1.1504 H 0 0 0 0 0 0 -0.5609 3.6104 -0.5906 H 0 0 0 0 0 0 -1.8321 5.4800 0.1716 H 0 0 0 0 0 0 -2.7652 7.5260 -0.4047 H 0 0 0 0 0 0 -4.7371 9.0128 -0.4515 H 0 0 0 0 0 0 -6.9949 8.1194 0.0949 H 0 0 0 0 0 0 -7.2643 5.7199 0.7004 H 0 0 0 0 0 0 -5.3213 4.2246 0.7647 H 0 0 0 0 0 0 3.9936 -1.8986 -0.9584 H 0 0 0 0 0 0 3.4752 -3.3070 -0.0402 H 0 0 0 0 0 0 2.1775 -5.3011 -1.6823 H 0 0 0 0 0 0 2.1389 -4.9062 -3.3846 H 0 0 0 0 0 0 1.1047 -2.0412 -3.4751 H 0 0 0 0 0 0 0.3636 -3.3861 -4.3195 H 0 0 0 0 0 0 -0.6049 -2.3732 -3.2614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 M END > ZINC03912626 > -4.88001 > 7.82939e-05 > 1 > ZINC03912626-1720 $$$$ ZINC03912682 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.8261 -3.0264 0.8202 C 0 0 0 0 0 0 0.7471 -2.0537 0.3573 C 0 0 0 0 0 0 -0.4184 -2.4433 0.3095 O 0 0 0 0 0 0 1.1687 -0.6722 -0.0150 C 0 0 0 0 0 0 0.1951 0.2520 -0.4541 C 0 0 0 0 0 0 0.5585 1.5642 -0.8151 C 0 0 0 0 0 0 1.9048 1.9858 -0.7432 C 0 0 0 0 0 0 2.8778 1.0617 -0.3024 C 0 0 0 0 0 0 2.5175 -0.2523 0.0568 C 0 0 0 0 0 0 2.2608 3.2461 -1.0858 N 0 0 0 0 0 0 1.5805 4.0358 -2.1124 C 0 0 0 0 0 0 0.9343 5.2936 -1.5072 C 0 0 0 0 0 0 1.9065 6.0895 -0.7552 N 0 0 0 0 0 0 2.6599 5.3185 0.2369 C 0 0 0 0 0 0 3.2601 4.0244 -0.3514 C 0 0 0 0 0 0 1.8784 7.4428 -0.7381 C 0 0 0 0 0 0 1.8717 8.2511 -1.9014 C 0 0 0 0 0 0 1.7625 9.6377 -1.6665 C 0 0 0 0 0 0 1.6886 10.1573 -0.4362 N 0 0 0 0 0 0 1.7310 9.3032 0.5783 C 0 0 0 0 0 0 1.8191 7.9847 0.4935 N 0 0 0 0 0 0 1.7368 10.5699 -2.6290 N 0 0 0 0 0 0 2.0145 7.6977 -3.2586 N 0 3 0 0 0 0 1.1771 8.0204 -4.0966 O 0 0 0 0 0 0 2.9655 6.9595 -3.4922 O 0 5 0 0 0 0 2.5681 -3.1715 0.0358 H 0 0 0 0 0 0 2.3196 -2.6481 1.7148 H 0 0 0 0 0 0 1.3817 -3.9932 1.0558 H 0 0 0 0 0 0 -0.8435 -0.0426 -0.5139 H 0 0 0 0 0 0 -0.2169 2.2460 -1.1288 H 0 0 0 0 0 0 3.9180 1.3470 -0.2548 H 0 0 0 0 0 0 3.2971 -0.9244 0.3819 H 0 0 0 0 0 0 2.3173 4.3302 -2.8617 H 0 0 0 0 0 0 0.8381 3.4456 -2.6499 H 0 0 0 0 0 0 0.1380 4.9981 -0.8229 H 0 0 0 0 0 0 0.4527 5.8787 -2.2899 H 0 0 0 0 0 0 1.9882 5.0741 1.0607 H 0 0 0 0 0 0 3.4595 5.9281 0.6606 H 0 0 0 0 0 0 3.7030 3.4454 0.4591 H 0 0 0 0 0 0 4.0731 4.2735 -1.0349 H 0 0 0 0 0 0 1.6786 9.7242 1.5711 H 0 0 0 0 0 0 1.5062 11.5147 -2.3622 H 0 0 0 0 0 0 1.5295 10.3054 -3.5828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03912682 > -40.5711 > 6.66445e-05 > 1 > ZINC03912682-1721 $$$$ ZINC03912694 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.6281 -2.1411 9.4689 C 0 0 0 0 0 0 0.2406 -1.9489 9.3206 C 0 0 0 0 0 0 -0.2609 -1.2760 8.1894 C 0 0 0 0 0 0 0.6242 -0.7946 7.2024 C 0 0 0 0 0 0 2.0133 -0.9856 7.3546 C 0 0 0 0 0 0 2.5141 -1.6586 8.4861 C 0 0 0 0 0 0 0.0854 -0.0651 5.9884 C 0 0 0 0 0 0 -0.0362 1.4490 6.2394 C 0 0 0 0 0 0 -0.5617 2.1544 5.0519 N 0 0 0 0 0 0 -1.9081 2.3053 4.9204 C 0 0 0 0 0 0 -2.7144 1.8738 5.7436 O 0 0 0 0 0 0 -2.4723 3.0497 3.7026 C 0 0 0 0 0 0 -1.6070 2.9683 2.5345 N 0 0 0 0 0 0 -0.2074 3.2552 2.8248 C 0 0 0 0 0 0 0.3161 2.5854 4.1051 C 0 0 0 0 0 0 1.5349 2.4593 4.2132 O 0 0 0 0 0 0 -2.0591 2.4950 1.3568 C 0 0 0 0 0 0 -1.5427 1.3565 0.6956 C 0 0 0 0 0 0 -2.1187 1.0895 -0.5638 C 0 0 0 0 0 0 -3.0943 1.8446 -1.0803 N 0 0 0 0 0 0 -3.5190 2.8687 -0.3515 C 0 0 0 0 0 0 -3.0530 3.2318 0.8343 N 0 0 0 0 0 0 -1.7751 0.0631 -1.3526 N 0 0 0 0 0 0 -0.5223 0.4825 1.2956 N 0 3 0 0 0 0 -0.7099 0.0820 2.4394 O 0 0 0 0 0 0 0.4587 0.1968 0.6177 O 0 5 0 0 0 0 2.0125 -2.6569 10.3367 H 0 0 0 0 0 0 -0.4397 -2.3165 10.0749 H 0 0 0 0 0 0 -1.3261 -1.1276 8.0823 H 0 0 0 0 0 0 2.6977 -0.6140 6.6052 H 0 0 0 0 0 0 3.5786 -1.8035 8.5997 H 0 0 0 0 0 0 -0.8860 -0.4862 5.7248 H 0 0 0 0 0 0 0.7417 -0.2587 5.1383 H 0 0 0 0 0 0 0.9364 1.8491 6.5328 H 0 0 0 0 0 0 -0.6696 1.6244 7.1112 H 0 0 0 0 0 0 -2.6271 4.0961 3.9667 H 0 0 0 0 0 0 -3.4588 2.6396 3.4767 H 0 0 0 0 0 0 0.4327 2.9676 1.9895 H 0 0 0 0 0 0 -0.0885 4.3335 2.9347 H 0 0 0 0 0 0 -4.3125 3.4699 -0.7689 H 0 0 0 0 0 0 -0.9094 -0.4373 -1.1981 H 0 0 0 0 0 0 -2.1539 0.0317 -2.2872 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03912694 > -91.8811 > 7.60462e-05 > 1 > ZINC03912694-1722 $$$$ ZINC03913141 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.1963 2.7702 4.4673 C 0 0 0 0 0 0 0.9963 3.3591 3.7385 C 0 0 0 0 0 0 1.0723 4.4942 3.2755 O 0 0 0 0 0 0 -0.0794 2.5596 3.6388 N 0 0 0 0 0 0 -1.3350 2.8273 3.0294 C 0 0 0 0 0 0 -1.8488 4.1329 2.8449 C 0 0 0 0 0 0 -3.1107 4.3249 2.2497 C 0 0 0 0 0 0 -3.8797 3.2167 1.8242 C 0 0 0 0 0 0 -3.3793 1.9151 2.0398 C 0 0 0 0 0 0 -2.1185 1.7218 2.6372 C 0 0 0 0 0 0 -5.2272 3.4023 1.1849 C 0 0 0 0 0 0 -6.1123 2.5579 1.3157 O 0 0 0 0 0 0 -5.3363 4.4941 0.4147 N 0 0 0 0 0 0 -6.4535 4.8619 -0.2628 N 0 0 0 0 0 0 -6.4232 5.8947 -1.0371 C 0 0 0 0 0 0 -5.2248 6.6801 -1.4117 C 0 0 0 0 0 0 -4.0276 6.0353 -1.8008 C 0 0 0 0 0 0 -2.8928 6.7864 -2.1585 C 0 0 0 0 0 0 -2.9432 8.1925 -2.1463 C 0 0 0 0 0 0 -4.1387 8.8587 -1.7840 C 0 0 0 0 0 0 -5.2696 8.0962 -1.4264 C 0 0 0 0 0 0 -6.3968 8.7872 -1.0878 O 0 0 0 0 0 0 -4.2880 10.2305 -1.7520 O 0 0 0 0 0 0 -3.1672 11.0325 -2.0968 C 0 0 0 0 0 0 2.5734 1.8944 3.9395 H 0 0 0 0 0 0 3.0012 3.5037 4.5256 H 0 0 0 0 0 0 1.9257 2.4831 5.4833 H 0 0 0 0 0 0 0.0384 1.6269 3.9996 H 0 0 0 0 0 0 -1.2947 5.0026 3.1664 H 0 0 0 0 0 0 -3.4826 5.3331 2.1387 H 0 0 0 0 0 0 -3.9689 1.0590 1.7409 H 0 0 0 0 0 0 -1.7601 0.7133 2.7833 H 0 0 0 0 0 0 -4.5436 5.1095 0.3252 H 0 0 0 0 0 0 -7.3721 6.2360 -1.4530 H 0 0 0 0 0 0 -3.9784 4.9560 -1.8418 H 0 0 0 0 0 0 -1.9823 6.2820 -2.4505 H 0 0 0 0 0 0 -2.0541 8.7362 -2.4275 H 0 0 0 0 0 0 -6.2106 9.7149 -1.1544 H 0 0 0 0 0 0 -2.3294 10.8597 -1.4199 H 0 0 0 0 0 0 -2.8466 10.8498 -3.1234 H 0 0 0 0 0 0 -3.4400 12.0850 -2.0201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03913141 > 18.5562 > 8.26095e-05 > 1 > ZINC03913141-1723 $$$$ ZINC03918624 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -3.4512 4.6416 -3.9896 C 0 0 0 0 0 0 -2.6308 3.6468 -3.1820 C 0 0 0 0 0 0 -3.2942 2.7860 -2.2818 C 0 0 0 0 0 0 -2.5817 1.8426 -1.5128 C 0 0 0 0 0 0 -1.1698 1.7662 -1.6395 C 0 0 0 0 0 0 -0.5064 2.6308 -2.5339 C 0 0 0 0 0 0 -1.2203 3.5652 -3.3121 C 0 0 0 0 0 0 -0.4517 4.4572 -4.2412 C 0 0 0 0 0 0 -0.5899 4.3036 -5.4584 O 0 0 0 0 0 0 0.3134 5.4123 -3.5811 N 0 0 0 0 0 0 1.0461 6.2587 -4.2228 C 0 0 0 0 0 0 1.2078 6.3864 -5.5812 N 0 0 0 0 0 0 1.7760 7.1666 -3.5043 N 0 0 0 0 0 0 -0.1359 0.6536 -0.6585 S 0 0 0 0 0 0 -0.6972 -0.7034 -0.6927 O 0 0 0 0 0 0 1.2642 0.8535 -1.0618 O 0 0 0 0 0 0 -0.2570 1.2659 1.0555 C 0 0 0 0 0 0 -3.5071 0.8330 -0.3906 S 0 0 0 0 0 0 -4.3428 -0.2342 -1.5192 C 0 0 0 0 0 0 -5.6258 0.1131 -1.9870 C 0 0 0 0 0 0 -6.2973 -0.7306 -2.8938 C 0 0 0 0 0 0 -5.6873 -1.9235 -3.3296 C 0 0 0 0 0 0 -4.4078 -2.2740 -2.8551 C 0 0 0 0 0 0 -3.7363 -1.4309 -1.9482 C 0 0 0 0 0 0 -3.1091 5.6609 -3.8065 H 0 0 0 0 0 0 -3.3581 4.4338 -5.0565 H 0 0 0 0 0 0 -4.5095 4.5936 -3.7322 H 0 0 0 0 0 0 -4.3672 2.8464 -2.1746 H 0 0 0 0 0 0 0.5691 2.5836 -2.6274 H 0 0 0 0 0 0 0.7011 5.7513 -6.1939 H 0 0 0 0 0 0 1.7920 7.0409 -6.0722 H 0 0 0 0 0 0 1.7482 7.1638 -2.4960 H 0 0 0 0 0 0 2.3930 7.8641 -3.8843 H 0 0 0 0 0 0 0.3928 0.6554 1.6779 H 0 0 0 0 0 0 0.0636 2.3043 1.0831 H 0 0 0 0 0 0 -1.2856 1.1727 1.3961 H 0 0 0 0 0 0 -6.0955 1.0250 -1.6499 H 0 0 0 0 0 0 -7.2802 -0.4635 -3.2535 H 0 0 0 0 0 0 -6.2012 -2.5719 -4.0250 H 0 0 0 0 0 0 -3.9386 -3.1900 -3.1839 H 0 0 0 0 0 0 -2.7583 -1.7080 -1.5840 H 0 0 0 0 0 0 1 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 18 1 0 0 0 5 6 2 0 0 0 5 14 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 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 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03918624 > -44.1245 > 0.000114899 > 1 > ZINC03918624-1724 $$$$ ZINC03929451 3D Structure written by MMmdl. 46 47 0 0 1 0 999 V2000 1.6982 5.0156 -6.2623 C 0 0 0 0 0 0 1.0253 3.7074 -6.2671 N 0 0 0 0 0 0 -0.3247 3.6991 -5.6730 C 0 0 0 0 0 0 -0.5173 2.7774 -4.4685 C 0 0 0 0 0 0 -1.7766 2.1901 -4.2301 C 0 0 0 0 0 0 -1.9671 1.3345 -3.1272 C 0 0 0 0 0 0 -0.8942 1.0315 -2.2587 C 0 0 0 0 0 0 0.3706 1.6139 -2.5037 C 0 0 0 0 0 0 0.5452 2.5098 -3.5770 C 0 0 0 0 0 0 1.7887 1.2481 -1.4578 S 0 0 0 0 0 0 1.8288 -0.1963 -1.1953 O 0 0 0 0 0 0 2.9757 1.8927 -2.0424 O 0 0 0 0 0 0 1.4389 2.0923 0.1177 C 0 0 0 0 0 0 -1.0931 0.2160 -1.1723 O 0 0 0 0 0 0 -1.5969 -1.0374 -1.4047 C 0 0 0 0 0 0 -0.8460 -1.9988 -2.1133 C 0 0 0 0 0 0 -1.3782 -3.2824 -2.3437 C 0 0 0 0 0 0 -2.6606 -3.6106 -1.8619 C 0 0 0 0 0 0 -3.4086 -2.6555 -1.1460 C 0 0 0 0 0 0 -2.8756 -1.3719 -0.9156 C 0 0 0 0 0 0 1.6376 2.5641 -6.6762 C 0 0 0 0 0 0 1.0223 1.5024 -6.7821 O 0 0 0 0 0 0 3.0151 2.6739 -6.8058 N 0 0 0 0 0 0 3.7646 2.0817 -5.9367 C 0 0 0 0 0 0 3.3839 1.2246 -4.9301 N 0 0 0 0 0 0 5.1168 2.2825 -5.9861 N 0 0 0 0 0 0 2.3785 5.0843 -5.4129 H 0 0 0 0 0 0 2.2803 5.1590 -7.1743 H 0 0 0 0 0 0 0.9998 5.8499 -6.2073 H 0 0 0 0 0 0 -1.0186 3.3932 -6.4580 H 0 0 0 0 0 0 -0.6390 4.6981 -5.3718 H 0 0 0 0 0 0 -2.6036 2.3903 -4.8968 H 0 0 0 0 0 0 -2.9402 0.8983 -2.9544 H 0 0 0 0 0 0 1.5121 2.9655 -3.7304 H 0 0 0 0 0 0 2.2732 1.9158 0.7926 H 0 0 0 0 0 0 1.3225 3.1574 -0.0679 H 0 0 0 0 0 0 0.5264 1.6755 0.5400 H 0 0 0 0 0 0 0.1416 -1.7537 -2.4769 H 0 0 0 0 0 0 -0.7993 -4.0147 -2.8876 H 0 0 0 0 0 0 -3.0676 -4.5960 -2.0382 H 0 0 0 0 0 0 -4.3901 -2.9080 -0.7719 H 0 0 0 0 0 0 -3.4483 -0.6407 -0.3647 H 0 0 0 0 0 0 2.4516 0.8305 -4.9168 H 0 0 0 0 0 0 3.8598 1.1064 -4.0448 H 0 0 0 0 0 0 5.5272 2.8440 -6.7158 H 0 0 0 0 0 0 5.7936 1.7989 -5.4197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC03929451 > -56.6214 > 5.70941e-05 > 1 > ZINC03929451-1725 $$$$ ZINC03930676 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9997 -0.1990 -0.0991 C 0 0 0 0 0 0 -2.2835 1.2924 0.0148 C 0 0 0 0 0 0 -3.3647 1.6677 0.4605 O 0 0 0 0 0 0 -1.2919 2.1119 -0.3754 N 0 0 0 0 0 0 -1.2699 3.5333 -0.3874 C 0 0 0 0 0 0 -0.0116 4.1711 -0.3517 C 0 0 0 0 0 0 0.0796 5.5766 -0.3691 C 0 0 0 0 0 0 -1.0897 6.3615 -0.4341 C 0 0 0 0 0 0 -2.3483 5.7300 -0.4939 C 0 0 0 0 0 0 -2.4390 4.3260 -0.4746 C 0 0 0 0 0 0 -0.9998 7.8734 -0.4274 C 0 0 0 0 0 0 -0.8995 8.4250 1.0047 C 0 0 0 0 0 0 -0.9646 9.8760 1.0367 N 0 0 0 0 0 0 0.0997 10.6942 1.1657 C 0 0 0 0 0 0 -0.1317 12.0030 1.1842 N 0 0 0 0 0 0 -1.5054 12.0356 1.0545 C 0 0 0 0 0 0 -2.0755 10.7284 0.9560 C 0 0 0 0 0 0 -3.4787 10.5824 0.8136 C 0 0 0 0 0 0 -4.1093 9.3213 0.7059 C 0 0 0 0 0 0 -5.5079 9.2343 0.5657 C 0 0 0 0 0 0 -6.2913 10.4026 0.5316 C 0 0 0 0 0 0 -5.6785 11.6646 0.6370 C 0 0 0 0 0 0 -4.2794 11.7552 0.7770 C 0 0 0 0 0 0 -2.3631 13.1588 1.0113 C 0 0 0 0 0 0 -1.8686 14.4001 1.1027 N 0 0 0 0 0 0 -2.8739 -0.7752 0.2064 H 0 0 0 0 0 0 -1.7606 -0.4682 -1.1278 H 0 0 0 0 0 0 -1.1668 -0.4818 0.5444 H 0 0 0 0 0 0 -0.4340 1.6558 -0.6409 H 0 0 0 0 0 0 0.8959 3.5870 -0.2984 H 0 0 0 0 0 0 1.0530 6.0438 -0.3295 H 0 0 0 0 0 0 -3.2569 6.3104 -0.5568 H 0 0 0 0 0 0 -3.4182 3.8731 -0.5330 H 0 0 0 0 0 0 -0.1322 8.1805 -1.0134 H 0 0 0 0 0 0 -1.8702 8.2806 -0.9432 H 0 0 0 0 0 0 -1.6799 8.0217 1.6490 H 0 0 0 0 0 0 0.0409 8.1028 1.4553 H 0 0 0 0 0 0 1.1055 10.3050 1.2514 H 0 0 0 0 0 0 -3.5554 8.3986 0.7251 H 0 0 0 0 0 0 -5.9841 8.2657 0.4848 H 0 0 0 0 0 0 -7.3648 10.3281 0.4245 H 0 0 0 0 0 0 -6.2973 12.5500 0.6085 H 0 0 0 0 0 0 -2.4148 15.2467 1.0989 H 0 0 0 0 0 0 -0.8654 14.5026 1.2113 H 0 0 0 0 0 0 -3.6953 12.9724 0.8764 N 0 3 0 0 0 0 -4.3206 13.7772 0.8439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 24 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 45 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 45 46 1 0 0 0 M CHG 1 45 1 M END > ZINC03930676 > 18.7714 > 9.04591e-05 > 1 > ZINC03930676-1726 $$$$ ZINC03932775 3D Structure written by MMmdl. 43 47 0 0 1 0 999 V2000 -2.2135 2.4559 -0.2790 C 0 0 0 0 0 0 -1.9357 1.7188 0.9451 N 0 0 0 0 0 0 -2.9194 1.1721 1.7333 C 0 0 0 0 0 0 -4.1374 1.2413 1.5351 O 0 0 0 0 0 0 -2.3442 0.5634 2.7745 O 0 0 0 0 0 0 -3.1244 -0.1479 3.7272 C 0 0 0 0 0 0 -3.8712 0.7757 4.6800 C 0 0 0 0 0 0 -3.1743 1.4330 5.7120 C 0 0 0 0 0 0 -3.8261 2.3382 6.5913 C 0 0 0 0 0 0 -5.2159 2.6187 6.4302 C 0 0 0 0 0 0 -5.9046 1.9451 5.3823 C 0 0 0 0 0 0 -5.2484 1.0282 4.5470 C 0 0 0 0 0 0 -6.2046 0.4868 3.5478 C 0 0 1 0 0 0 -6.1011 -0.5141 3.1325 H 0 0 0 0 0 0 -7.5083 1.1664 3.7802 C 0 0 1 0 0 0 -8.4734 0.8018 3.4328 H 0 0 0 0 0 0 -7.3719 2.0997 4.9758 C 0 0 0 0 0 0 -5.9136 3.5953 7.3359 C 0 0 0 0 0 0 -7.0967 3.8929 7.1741 O 0 0 0 0 0 0 -5.1031 4.1939 8.4345 C 0 0 0 0 0 0 -5.7308 5.0803 9.3429 C 0 0 0 0 0 0 -5.0024 5.6702 10.3924 C 0 0 0 0 0 0 -3.6359 5.3814 10.5459 C 0 0 0 0 0 0 -2.9996 4.5031 9.6497 C 0 0 0 0 0 0 -3.7212 3.9024 8.5904 C 0 0 0 0 0 0 -3.0057 2.9802 7.6649 C 0 0 0 0 0 0 -1.8014 2.7533 7.7731 O 0 0 0 0 0 0 -2.7580 1.8355 -0.9925 H 0 0 0 0 0 0 -1.2809 2.7714 -0.7483 H 0 0 0 0 0 0 -2.8068 3.3473 -0.0713 H 0 0 0 0 0 0 -0.9814 1.5745 1.2452 H 0 0 0 0 0 0 -3.8125 -0.8256 3.2214 H 0 0 0 0 0 0 -2.4529 -0.7765 4.3129 H 0 0 0 0 0 0 -2.1143 1.2413 5.8248 H 0 0 0 0 0 0 -7.6218 3.1264 4.7021 H 0 0 0 0 0 0 -8.0317 1.7746 5.7825 H 0 0 0 0 0 0 -6.7819 5.3162 9.2425 H 0 0 0 0 0 0 -5.4922 6.3450 11.0808 H 0 0 0 0 0 0 -3.0745 5.8338 11.3518 H 0 0 0 0 0 0 -1.9465 4.2928 9.7836 H 0 0 0 0 0 0 -6.6651 1.5112 2.6352 N 0 3 0 0 0 0 -6.8070 1.0750 1.7358 H 0 0 0 0 0 0 -5.9707 2.2446 2.6876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 41 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 26 1 0 0 0 26 27 2 0 0 0 41 42 1 0 0 0 41 43 1 0 0 0 M CHG 1 41 1 M END > ZINC03932775 > 13_S_41_15_12_14 > 15_R_41_13_17_16 > 39.035 > 0.000111462 > 1 > 13_S_41_15_12_14 > 15_R_41_13_17_16 > 13_S_41_15_12_14 > 15_R_41_13_17_16 > ZINC03932775-1727 $$$$ ZINC03937864 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.6451 8.3073 1.9405 C 0 0 0 0 0 0 7.3354 8.1931 0.4349 C 0 0 0 0 0 0 8.6215 7.7159 -0.2741 C 0 0 0 0 0 0 6.9818 9.5860 -0.1226 C 0 0 0 0 0 0 6.1461 7.2384 0.2257 C 0 0 0 0 0 0 4.8970 7.5405 0.8156 C 0 0 0 0 0 0 3.7883 6.6898 0.6468 C 0 0 0 0 0 0 3.9004 5.5082 -0.1124 C 0 0 0 0 0 0 5.1419 5.2013 -0.7149 C 0 0 0 0 0 0 6.2493 6.0545 -0.5444 C 0 0 0 0 0 0 2.7341 4.7087 -0.2519 N 0 0 0 0 0 0 2.6034 3.4430 -0.6831 C 0 0 0 0 0 0 3.5365 2.6858 -0.9478 O 0 0 0 0 0 0 1.1835 2.9567 -0.7138 C 0 0 0 0 0 0 0.8847 1.6217 -0.3710 C 0 0 0 0 0 0 -0.4489 1.1638 -0.3819 C 0 0 0 0 0 0 -1.5185 2.0160 -0.7446 C 0 0 0 0 0 0 -1.2004 3.3435 -1.1152 C 0 0 0 0 0 0 0.1286 3.8115 -1.1069 C 0 0 0 0 0 0 -2.9245 1.5388 -0.7383 C 0 0 0 0 0 0 -5.0136 1.5169 -0.9075 N 0 0 0 0 0 0 -4.6002 0.2994 -0.5206 N 0 0 0 0 0 0 -3.2640 0.2858 -0.4025 N 0 0 0 0 0 0 7.8786 7.3308 2.3669 H 0 0 0 0 0 0 8.4999 8.9587 2.1243 H 0 0 0 0 0 0 6.8058 8.7149 2.5036 H 0 0 0 0 0 0 8.4820 7.6407 -1.3533 H 0 0 0 0 0 0 9.4464 8.4094 -0.1082 H 0 0 0 0 0 0 8.9462 6.7420 0.0943 H 0 0 0 0 0 0 6.1249 10.0273 0.3859 H 0 0 0 0 0 0 7.8129 10.2831 -0.0123 H 0 0 0 0 0 0 6.7373 9.5319 -1.1842 H 0 0 0 0 0 0 4.7766 8.4345 1.4083 H 0 0 0 0 0 0 2.8504 6.9534 1.1136 H 0 0 0 0 0 0 5.2696 4.3164 -1.3203 H 0 0 0 0 0 0 7.1720 5.7691 -1.0240 H 0 0 0 0 0 0 1.8656 5.1245 0.0424 H 0 0 0 0 0 0 1.6780 0.9445 -0.0884 H 0 0 0 0 0 0 -0.6657 0.1421 -0.1055 H 0 0 0 0 0 0 -1.9997 4.0074 -1.4112 H 0 0 0 0 0 0 0.3202 4.8286 -1.4138 H 0 0 0 0 0 0 -3.9590 2.3328 -1.0530 N 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 5 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 23 2 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M CHG 1 42 -1 M END > ZINC03937864 > 8.24055 > 0.000111819 > 1 > ZINC03937864-1728 $$$$ ZINC03937865 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 9.4371 8.6273 1.2929 C 0 0 0 0 0 0 7.9416 8.2856 1.2145 C 0 0 0 0 0 0 7.0821 9.5275 1.5066 C 0 0 0 0 0 0 7.5950 7.6356 -0.1411 C 0 0 0 0 0 0 6.1658 7.1272 -0.2177 C 0 0 0 0 0 0 5.1922 7.8436 -0.9432 C 0 0 0 0 0 0 3.8666 7.3738 -1.0108 C 0 0 0 0 0 0 3.4964 6.1796 -0.3467 C 0 0 0 0 0 0 4.4784 5.4612 0.3681 C 0 0 0 0 0 0 5.8035 5.9322 0.4354 C 0 0 0 0 0 0 2.1859 5.6317 -0.3813 N 0 0 0 0 0 0 1.0235 6.2004 -0.7422 C 0 0 0 0 0 0 0.8745 7.3893 -1.0221 O 0 0 0 0 0 0 -0.1541 5.2723 -0.6686 C 0 0 0 0 0 0 -1.4101 5.7542 -0.2451 C 0 0 0 0 0 0 -2.5158 4.8835 -0.1581 C 0 0 0 0 0 0 -2.4059 3.5150 -0.5005 C 0 0 0 0 0 0 -1.1478 3.0529 -0.9525 C 0 0 0 0 0 0 -0.0363 3.9141 -1.0423 C 0 0 0 0 0 0 -3.5658 2.5945 -0.3914 C 0 0 0 0 0 0 -4.7260 0.8497 -0.4407 N 0 0 0 0 0 0 -5.4952 1.8662 -0.0192 N 0 0 0 0 0 0 -4.7755 2.9976 0.0235 N 0 0 0 0 0 0 9.7175 9.3603 0.5357 H 0 0 0 0 0 0 9.6958 9.0412 2.2680 H 0 0 0 0 0 0 10.0530 7.7402 1.1416 H 0 0 0 0 0 0 7.7376 7.5534 1.9973 H 0 0 0 0 0 0 6.0212 9.2772 1.5452 H 0 0 0 0 0 0 7.3420 9.9702 2.4684 H 0 0 0 0 0 0 7.2137 10.2922 0.7407 H 0 0 0 0 0 0 8.2599 6.7913 -0.3288 H 0 0 0 0 0 0 7.7733 8.3423 -0.9528 H 0 0 0 0 0 0 5.4542 8.7605 -1.4504 H 0 0 0 0 0 0 3.1513 7.9451 -1.5835 H 0 0 0 0 0 0 4.2224 4.5439 0.8782 H 0 0 0 0 0 0 6.5407 5.3735 0.9933 H 0 0 0 0 0 0 2.0858 4.6833 -0.0578 H 0 0 0 0 0 0 -1.5285 6.7939 0.0245 H 0 0 0 0 0 0 -3.4696 5.2626 0.1793 H 0 0 0 0 0 0 -1.0448 2.0151 -1.2345 H 0 0 0 0 0 0 0.8979 3.5158 -1.4085 H 0 0 0 0 0 0 -3.4823 1.2883 -0.6852 N 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 23 2 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 M CHG 1 42 -1 M END > ZINC03937865 > 14.2132 > 9.31689e-05 > 1 > ZINC03937865-1729 $$$$ ZINC03939563 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.3085 -1.4761 -3.0655 C 0 0 0 0 0 0 4.3335 -1.6313 -1.8819 C 0 0 0 0 0 0 4.6181 -2.8884 -1.0361 C 0 0 0 0 0 0 4.2359 -0.3986 -1.0604 N 0 0 0 0 0 0 2.9901 0.2696 -1.0752 C 0 0 0 0 0 0 2.7396 1.4069 -0.3905 C 0 0 0 0 0 0 3.8346 1.9044 0.4230 C 0 0 0 0 0 0 5.0315 1.2910 0.4447 C 0 0 0 0 0 0 5.2958 0.0877 -0.3394 C 0 0 0 0 0 0 6.4040 -0.4474 -0.3324 O 0 0 0 0 0 0 1.4141 2.0801 -0.4664 C 0 0 0 0 0 0 0.2460 1.3224 -0.6873 C 0 0 0 0 0 0 -0.9788 1.8664 -0.7667 N 0 0 0 0 0 0 -1.0321 3.1714 -0.6378 C 0 0 0 0 0 0 -0.0394 4.0050 -0.4374 N 0 0 0 0 0 0 1.1981 3.4783 -0.3355 C 0 0 0 0 0 0 2.2630 4.4932 -0.2158 C 0 0 0 0 0 0 3.0208 4.8164 -1.3623 C 0 0 0 0 0 0 4.0434 5.7805 -1.3088 C 0 0 0 0 0 0 4.3158 6.4375 -0.0972 C 0 0 0 0 0 0 3.5688 6.1285 1.0545 C 0 0 0 0 0 0 2.5364 5.1557 1.0093 C 0 0 0 0 0 0 1.7949 4.7920 2.1155 O 0 0 0 0 0 0 1.9599 5.5305 3.3169 C 0 0 0 0 0 0 -2.2633 3.7266 -0.7297 N 0 0 0 0 0 0 6.3437 -1.3822 -2.7365 H 0 0 0 0 0 0 5.2587 -2.3414 -3.7269 H 0 0 0 0 0 0 5.0676 -0.5947 -3.6606 H 0 0 0 0 0 0 3.3646 -1.8249 -2.3420 H 0 0 0 0 0 0 3.9033 -2.9826 -0.2181 H 0 0 0 0 0 0 4.5416 -3.7908 -1.6431 H 0 0 0 0 0 0 5.6189 -2.8773 -0.6036 H 0 0 0 0 0 0 2.2558 -0.1875 -1.7201 H 0 0 0 0 0 0 3.7031 2.7575 1.0691 H 0 0 0 0 0 0 5.8188 1.6778 1.0733 H 0 0 0 0 0 0 0.2788 0.2476 -0.7846 H 0 0 0 0 0 0 2.8056 4.3123 -2.2932 H 0 0 0 0 0 0 4.6141 6.0163 -2.1958 H 0 0 0 0 0 0 5.0997 7.1798 -0.0499 H 0 0 0 0 0 0 3.8139 6.6512 1.9660 H 0 0 0 0 0 0 2.9632 5.4061 3.7262 H 0 0 0 0 0 0 1.7579 6.5917 3.1650 H 0 0 0 0 0 0 1.2536 5.1648 4.0621 H 0 0 0 0 0 0 -2.3487 4.6676 -0.3850 H 0 0 0 0 0 0 -3.0423 3.1002 -0.6221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03939563 > -70.3282 > 6.12766e-05 > 1 > ZINC03939563-1730 $$$$ ZINC03942104 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.5413 -3.7476 -5.3401 C 0 0 0 0 0 0 7.8548 -3.0295 -4.9635 C 0 0 0 0 0 0 7.7808 -1.5348 -5.3415 C 0 0 0 0 0 0 9.0327 -3.6898 -5.7197 C 0 0 0 0 0 0 8.8746 -3.6021 -7.1199 O 0 0 0 0 0 0 8.1256 -3.1803 -3.5361 N 0 0 0 0 0 0 7.4473 -2.7996 -2.4351 C 0 0 0 0 0 0 7.9783 -3.0960 -1.1721 C 0 0 0 0 0 0 7.2713 -2.6993 -0.0542 C 0 0 0 0 0 0 7.9511 -3.0792 1.0301 N 0 0 0 0 0 0 9.7717 -4.0986 1.0647 H 0 0 0 0 0 0 9.0479 -3.6938 0.4844 N 0 0 3 0 0 0 9.1118 -3.7305 -0.8811 N 0 0 0 0 0 0 6.1042 -2.0459 -0.1617 N 0 0 0 0 0 0 5.6806 -1.8096 -1.4028 C 0 0 0 0 0 0 6.2804 -2.1463 -2.5414 N 0 0 0 0 0 0 4.1359 -0.9447 -1.5939 S 0 0 0 0 0 0 3.6390 -0.6661 0.1299 C 0 0 0 0 0 0 2.3155 0.0746 0.1657 C 0 0 0 0 0 0 1.1013 -0.6436 0.1760 C 0 0 0 0 0 0 -0.1275 0.0444 0.2061 C 0 0 0 0 0 0 -0.1465 1.4526 0.2229 C 0 0 0 0 0 0 1.0637 2.1728 0.2064 C 0 0 0 0 0 0 2.2928 1.4852 0.1763 C 0 0 0 0 0 0 5.6774 -3.3102 -4.8403 H 0 0 0 0 0 0 6.3469 -3.6804 -6.4111 H 0 0 0 0 0 0 6.5737 -4.8060 -5.0819 H 0 0 0 0 0 0 8.7004 -1.0092 -5.0844 H 0 0 0 0 0 0 7.6213 -1.4052 -6.4126 H 0 0 0 0 0 0 6.9568 -1.0261 -4.8417 H 0 0 0 0 0 0 9.9774 -3.2133 -5.4514 H 0 0 0 0 0 0 9.1201 -4.7440 -5.4505 H 0 0 0 0 0 0 9.6131 -4.0161 -7.5386 H 0 0 0 0 0 0 8.9794 -3.6582 -3.2866 H 0 0 0 0 0 0 4.4072 -0.0890 0.6459 H 0 0 0 0 0 0 3.5489 -1.6224 0.6463 H 0 0 0 0 0 0 1.1100 -1.7238 0.1554 H 0 0 0 0 0 0 -1.0556 -0.5085 0.2123 H 0 0 0 0 0 0 -1.0891 1.9801 0.2432 H 0 0 0 0 0 0 1.0497 3.2530 0.2129 H 0 0 0 0 0 0 3.2181 2.0427 0.1560 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 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 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03942104 > -86.0043 > 8.77026e-05 > 1 > ZINC03942104-1731 $$$$ ZINC03942104 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.4999 -3.7254 -5.3227 C 0 0 0 0 0 0 7.8258 -3.0133 -4.9766 C 0 0 0 0 0 0 7.7404 -1.5111 -5.3241 C 0 0 0 0 0 0 8.9738 -3.6570 -5.7926 C 0 0 0 0 0 0 8.7621 -3.5392 -7.1829 O 0 0 0 0 0 0 8.1509 -3.1945 -3.5610 N 0 0 0 0 0 0 7.4923 -2.8249 -2.4425 C 0 0 0 0 0 0 8.0092 -3.1137 -1.1832 C 0 0 0 0 0 0 7.2862 -2.7080 -0.0511 C 0 0 0 0 0 0 7.9676 -3.0889 1.0953 N 0 0 0 0 0 0 9.8842 -4.1639 -1.0914 H 0 0 0 0 0 0 9.0588 -3.7004 0.7383 N 0 0 0 0 0 0 9.1070 -3.7282 -0.6194 N 0 0 0 0 0 0 6.1286 -2.0596 -0.1172 N 0 0 0 0 0 0 5.7325 -1.8385 -1.3724 C 0 0 0 0 0 0 6.3284 -2.1730 -2.5154 N 0 0 0 0 0 0 4.1887 -0.9739 -1.5859 S 0 0 0 0 0 0 3.6681 -0.6825 0.1293 C 0 0 0 0 0 0 2.3443 0.0585 0.1409 C 0 0 0 0 0 0 1.1300 -0.6597 0.1399 C 0 0 0 0 0 0 -0.0991 0.0285 0.1474 C 0 0 0 0 0 0 -0.1183 1.4368 0.1529 C 0 0 0 0 0 0 1.0921 2.1569 0.1478 C 0 0 0 0 0 0 2.3214 1.4691 0.1402 C 0 0 0 0 0 0 5.6519 -3.2981 -4.7882 H 0 0 0 0 0 0 6.2694 -3.6382 -6.3851 H 0 0 0 0 0 0 6.5396 -4.7884 -5.0856 H 0 0 0 0 0 0 8.6678 -0.9895 -5.0880 H 0 0 0 0 0 0 7.5450 -1.3611 -6.3865 H 0 0 0 0 0 0 6.9334 -1.0106 -4.7896 H 0 0 0 0 0 0 9.9285 -3.1855 -5.5526 H 0 0 0 0 0 0 9.0705 -4.7171 -5.5517 H 0 0 0 0 0 0 9.4819 -3.9428 -7.6426 H 0 0 0 0 0 0 9.0145 -3.6782 -3.3974 H 0 0 0 0 0 0 4.4290 -0.1014 0.6517 H 0 0 0 0 0 0 3.5707 -1.6348 0.6517 H 0 0 0 0 0 0 1.1392 -1.7400 0.1283 H 0 0 0 0 0 0 -1.0271 -0.5245 0.1454 H 0 0 0 0 0 0 -1.0610 1.9644 0.1564 H 0 0 0 0 0 0 1.0782 3.2371 0.1461 H 0 0 0 0 0 0 3.2472 2.0262 0.1289 H 0 0 0 0 0 0 1 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 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 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03942104 > -119.215 > 0.000157811 > 1 > ZINC03942104-1732 $$$$ ZINC03946244 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0304 9.8654 -0.7077 C 0 0 0 0 0 0 -2.0027 8.5380 0.0354 C 0 0 0 0 0 0 -1.0258 7.5808 -0.3113 C 0 0 0 0 0 0 -0.9579 6.3354 0.3493 C 0 0 0 0 0 0 -1.8834 6.0457 1.3865 C 0 0 0 0 0 0 -2.8635 6.9998 1.7272 C 0 0 0 0 0 0 -2.9358 8.2409 1.0620 C 0 0 0 0 0 0 -3.9954 9.2152 1.4811 C 0 0 0 0 0 0 -4.9515 9.4076 0.7237 O 0 0 0 0 0 0 -3.7323 9.8260 2.7011 N 0 0 0 0 0 0 -4.5391 10.6883 3.2201 C 0 0 0 0 0 0 -5.7295 11.1519 2.7142 N 0 0 0 0 0 0 -4.2129 11.2410 4.4289 N 0 0 0 0 0 0 -1.8892 4.4942 2.3158 S 0 0 0 0 0 0 -0.5624 4.2869 2.9129 O 0 0 0 0 0 0 -3.0700 4.4953 3.1922 O 0 0 0 0 0 0 -2.1729 3.1687 1.0947 C 0 0 0 0 0 0 0.0215 5.4222 -0.0959 N 0 0 0 0 0 0 1.1658 5.0555 0.6014 C 0 0 0 0 0 0 1.8937 4.1613 -0.1383 C 0 0 0 0 0 0 1.1784 3.9626 -1.3633 C 0 0 0 0 0 0 0.0047 4.7712 -1.3218 C 0 0 0 0 0 0 -0.9153 4.7942 -2.3875 C 0 0 0 0 0 0 -0.6802 4.0037 -3.5274 C 0 0 0 0 0 0 0.4710 3.1960 -3.5913 C 0 0 0 0 0 0 1.3884 3.1776 -2.5206 C 0 0 0 0 0 0 -1.9144 10.6968 -0.0115 H 0 0 0 0 0 0 -1.2278 9.9318 -1.4427 H 0 0 0 0 0 0 -2.9773 9.9877 -1.2355 H 0 0 0 0 0 0 -0.3181 7.7961 -1.0995 H 0 0 0 0 0 0 -3.5672 6.7865 2.5190 H 0 0 0 0 0 0 -6.0513 10.7939 1.8181 H 0 0 0 0 0 0 -6.3565 11.8173 3.1326 H 0 0 0 0 0 0 -3.3669 10.9654 4.9049 H 0 0 0 0 0 0 -4.7612 11.9080 4.9444 H 0 0 0 0 0 0 -1.3088 3.0880 0.4409 H 0 0 0 0 0 0 -2.3035 2.2350 1.6363 H 0 0 0 0 0 0 -3.0685 3.3969 0.5219 H 0 0 0 0 0 0 1.3666 5.4520 1.5890 H 0 0 0 0 0 0 2.8244 3.6900 0.1408 H 0 0 0 0 0 0 -1.7948 5.4179 -2.3312 H 0 0 0 0 0 0 -1.3797 4.0166 -4.3521 H 0 0 0 0 0 0 0.6533 2.5883 -4.4671 H 0 0 0 0 0 0 2.2685 2.5551 -2.5809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03946244 > -40.8251 > 7.61314e-05 > 1 > ZINC03946244-1733 $$$$ ZINC03946515 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -2.9448 4.5660 -4.4318 C 0 0 0 0 0 0 -2.2197 3.6294 -3.4768 C 0 0 0 0 0 0 -2.9778 2.7207 -2.7061 C 0 0 0 0 0 0 -2.3508 1.8283 -1.8085 C 0 0 0 0 0 0 -0.9438 1.8570 -1.6826 C 0 0 0 0 0 0 -0.1811 2.7649 -2.4416 C 0 0 0 0 0 0 -0.8056 3.6501 -3.3446 C 0 0 0 0 0 0 0.0549 4.5982 -4.1255 C 0 0 0 0 0 0 0.1602 4.4349 -5.3449 O 0 0 0 0 0 0 0.6101 5.6082 -3.3473 N 0 0 0 0 0 0 1.3832 6.5089 -3.8531 C 0 0 0 0 0 0 1.7844 6.6503 -5.1596 N 0 0 0 0 0 0 1.8964 7.4691 -3.0236 N 0 0 0 0 0 0 -0.0908 0.7722 -0.5289 S 0 0 0 0 0 0 -0.5729 -0.6029 -0.7186 O 0 0 0 0 0 0 1.3508 1.0506 -0.6104 O 0 0 0 0 0 0 -0.6333 1.3250 1.1207 C 0 0 0 0 0 0 -3.1092 0.9810 -1.0394 O 0 0 0 0 0 0 -3.9401 0.1085 -1.6927 C 0 0 0 0 0 0 -5.3361 0.2521 -1.5637 C 0 0 0 0 0 0 -6.2041 -0.6367 -2.2280 C 0 0 0 0 0 0 -5.6771 -1.6763 -3.0191 C 0 0 0 0 0 0 -4.2821 -1.8284 -3.1421 C 0 0 0 0 0 0 -3.4148 -0.9389 -2.4783 C 0 0 0 0 0 0 -2.7180 5.6064 -4.1966 H 0 0 0 0 0 0 -2.6393 4.3708 -5.4607 H 0 0 0 0 0 0 -4.0262 4.4389 -4.3760 H 0 0 0 0 0 0 -4.0542 2.7038 -2.7980 H 0 0 0 0 0 0 0.8939 2.7839 -2.3324 H 0 0 0 0 0 0 1.4494 5.9787 -5.8468 H 0 0 0 0 0 0 2.3982 7.3483 -5.5427 H 0 0 0 0 0 0 1.6816 7.4627 -2.0381 H 0 0 0 0 0 0 2.5185 8.2124 -3.2917 H 0 0 0 0 0 0 -0.1236 0.7178 1.8650 H 0 0 0 0 0 0 -0.3709 2.3728 1.2449 H 0 0 0 0 0 0 -1.7091 1.1856 1.2010 H 0 0 0 0 0 0 -5.7400 1.0473 -0.9547 H 0 0 0 0 0 0 -7.2737 -0.5226 -2.1286 H 0 0 0 0 0 0 -6.3415 -2.3603 -3.5274 H 0 0 0 0 0 0 -3.8740 -2.6290 -3.7418 H 0 0 0 0 0 0 -2.3451 -1.0644 -2.5677 H 0 0 0 0 0 0 1 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 18 1 0 0 0 5 6 2 0 0 0 5 14 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 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 12 31 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 17 36 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03946515 > -46.4652 > 4.02896e-05 > 1 > ZINC03946515-1734 $$$$ ZINC03946539 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.7275 7.0519 -0.2142 C 0 0 0 0 0 0 4.0267 5.6406 -0.3188 N 0 0 0 0 0 0 5.1595 5.0030 -0.7639 C 0 0 0 0 0 0 4.9808 3.6555 -0.7411 C 0 0 0 0 0 0 3.6690 3.5391 -0.1940 C 0 0 0 0 0 0 3.1090 4.7232 0.0515 N 0 0 0 0 0 0 3.0830 2.2133 0.0321 C 0 0 0 0 0 0 1.8636 1.9339 0.5365 C 0 0 0 0 0 0 1.3876 0.5623 0.7164 C 0 0 0 0 0 0 2.0056 -0.4632 0.4417 O 0 0 0 0 0 0 0.1568 0.5272 1.2319 N 0 0 0 0 0 0 -0.4051 1.6951 1.4830 C 0 0 0 0 0 0 -1.5309 1.8138 1.9569 O 0 0 0 0 0 0 0.5975 3.0499 1.0804 S 0 0 0 0 0 0 6.2712 5.6110 -1.2304 O 0 0 0 0 0 0 7.0814 6.2060 -0.2242 C 0 0 0 0 0 0 8.0216 5.1740 0.4368 C 0 0 1 0 0 0 8.3577 4.4713 -0.3274 H 0 0 0 0 0 0 9.2422 5.8427 1.0499 C 0 0 0 0 0 0 9.0956 6.7905 2.0881 C 0 0 0 0 0 0 10.2295 7.4078 2.6515 C 0 0 0 0 0 0 11.5160 7.0801 2.1830 C 0 0 0 0 0 0 11.6688 6.1340 1.1517 C 0 0 0 0 0 0 10.5354 5.5166 0.5874 C 0 0 0 0 0 0 7.3218 4.4421 1.4214 O 0 0 0 0 0 0 3.8936 7.3854 0.8097 H 0 0 0 0 0 0 4.3701 7.6186 -0.8880 H 0 0 0 0 0 0 2.6868 7.2315 -0.4855 H 0 0 0 0 0 0 5.6773 2.8879 -1.0400 H 0 0 0 0 0 0 3.7169 1.3810 -0.2414 H 0 0 0 0 0 0 -0.3165 -0.3388 1.4183 H 0 0 0 0 0 0 7.6874 6.9464 -0.7477 H 0 0 0 0 0 0 6.5008 6.7616 0.5139 H 0 0 0 0 0 0 8.1150 7.0527 2.4572 H 0 0 0 0 0 0 10.1138 8.1324 3.4448 H 0 0 0 0 0 0 12.3862 7.5521 2.6164 H 0 0 0 0 0 0 12.6565 5.8793 0.7948 H 0 0 0 0 0 0 10.6654 4.7881 -0.2002 H 0 0 0 0 0 0 7.1600 5.0111 2.1568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 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 19 1 0 0 0 17 25 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 39 1 0 0 0 M END > ZINC03946539 > 17_R_25_16_19_18 > -33.6546 > 6.25169e-05 > 1 > 17_R_25_16_19_18 > 17_R_25_16_19_18 > ZINC03946539-1735 $$$$ ZINC03946861 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.4045 4.8475 -0.0801 C 0 0 0 0 0 0 0.6025 3.5778 -0.0357 C 0 0 0 0 0 0 1.0736 2.2300 -0.0026 C 0 0 0 0 0 0 -0.1014 1.5277 0.0340 C 0 0 0 0 0 0 -1.1793 2.3927 0.0076 N 0 0 0 0 0 0 -0.7217 3.6672 -0.0192 N 0 0 0 0 0 0 -2.5734 2.1377 0.0307 C 0 0 0 0 0 0 -3.1373 1.1015 -0.7470 C 0 0 0 0 0 0 -4.5259 0.8651 -0.7178 C 0 0 0 0 0 0 -5.3617 1.6678 0.0822 C 0 0 0 0 0 0 -4.8089 2.7109 0.8496 C 0 0 0 0 0 0 -3.4203 2.9469 0.8209 C 0 0 0 0 0 0 -0.3100 -0.1830 0.1472 Cl 0 0 0 0 0 0 2.4675 1.7742 -0.0008 C 0 0 0 0 0 0 2.7834 0.5305 -0.0270 N 0 0 0 0 0 0 4.0757 0.2229 -0.0204 N 0 0 0 0 0 0 4.5526 -1.0848 -0.0646 C 0 0 0 0 0 0 6.0395 -1.1563 -0.0354 C 0 0 0 0 0 0 6.5521 -2.3446 -0.0745 N 0 0 0 0 0 0 5.7063 -3.4400 -0.1391 N 0 0 0 0 0 0 6.1609 -4.3418 -0.1669 H 0 0 0 0 0 0 4.3449 -3.3892 -0.1667 C 0 0 0 0 0 0 3.6991 -4.4313 -0.2252 O 0 0 0 0 0 0 3.7571 -2.1134 -0.1256 N 0 0 0 0 0 0 6.8848 0.0874 0.0356 C 0 0 0 0 0 0 2.0536 4.8697 -0.9552 H 0 0 0 0 0 0 0.7609 5.7270 -0.1276 H 0 0 0 0 0 0 2.0296 4.9463 0.8070 H 0 0 0 0 0 0 -2.5113 0.4862 -1.3761 H 0 0 0 0 0 0 -4.9494 0.0687 -1.3126 H 0 0 0 0 0 0 -6.4268 1.4864 0.1033 H 0 0 0 0 0 0 -5.4487 3.3323 1.4591 H 0 0 0 0 0 0 -3.0005 3.7514 1.4076 H 0 0 0 0 0 0 3.2432 2.5409 0.0202 H 0 0 0 0 0 0 4.7520 0.9676 0.0202 H 0 0 0 0 0 0 6.6760 0.6530 0.9438 H 0 0 0 0 0 0 7.9446 -0.1693 0.0493 H 0 0 0 0 0 0 6.7167 0.7266 -0.8312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03946861 > 28.4454 > 0.000107339 > 1 > ZINC03946861-1736 $$$$ ZINC03946861 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.3516 4.9078 -0.0123 C 0 0 0 0 0 0 0.5738 3.6224 -0.0033 C 0 0 0 0 0 0 1.0712 2.2838 -0.0052 C 0 0 0 0 0 0 -0.0894 1.5576 0.0102 C 0 0 0 0 0 0 -1.1840 2.4017 0.0061 N 0 0 0 0 0 0 -0.7522 3.6852 0.0139 N 0 0 0 0 0 0 -2.5724 2.1183 0.0204 C 0 0 0 0 0 0 -3.1160 1.1002 -0.7946 C 0 0 0 0 0 0 -4.4996 0.8351 -0.7737 C 0 0 0 0 0 0 -5.3503 1.5908 0.0559 C 0 0 0 0 0 0 -4.8177 2.6159 0.8609 C 0 0 0 0 0 0 -3.4341 2.8808 0.8402 C 0 0 0 0 0 0 -0.2657 -0.1609 0.0703 Cl 0 0 0 0 0 0 2.4733 1.8555 -0.0132 C 0 0 0 0 0 0 2.8087 0.6170 -0.0312 N 0 0 0 0 0 0 4.1062 0.3297 -0.0382 N 0 0 0 0 0 0 4.6120 -0.9254 -0.0529 C 0 0 0 0 0 0 6.0089 -1.1575 -0.0624 C 0 0 0 0 0 0 6.4960 -2.4213 -0.0770 N 0 0 0 0 0 0 5.6318 -3.4472 -0.0819 N 0 0 0 0 0 0 2.6077 -3.8276 -0.0642 H 0 0 0 0 0 0 4.3230 -3.1688 -0.0722 C 0 0 0 0 0 0 3.4695 -4.2080 -0.0756 O 0 0 0 0 0 0 3.7557 -1.9698 -0.0583 N 0 0 0 0 0 0 7.0296 -0.0366 -0.0571 C 0 0 0 0 0 0 1.9939 4.9699 -0.8905 H 0 0 0 0 0 0 0.6917 5.7762 -0.0268 H 0 0 0 0 0 0 1.9818 4.9893 0.8730 H 0 0 0 0 0 0 -2.4781 0.5222 -1.4467 H 0 0 0 0 0 0 -4.9083 0.0536 -1.3978 H 0 0 0 0 0 0 -6.4117 1.3880 0.0705 H 0 0 0 0 0 0 -5.4691 3.2019 1.4929 H 0 0 0 0 0 0 -3.0296 3.6717 1.4554 H 0 0 0 0 0 0 3.2354 2.6361 -0.0047 H 0 0 0 0 0 0 4.7940 1.0668 -0.0313 H 0 0 0 0 0 0 6.9140 0.5756 0.8372 H 0 0 0 0 0 0 8.0464 -0.4314 -0.0672 H 0 0 0 0 0 0 6.9034 0.5936 -0.9373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 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 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 24 2 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 36 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 M END > ZINC03946861 > -13.3345 > 7.09705e-05 > 1 > ZINC03946861-1737 $$$$ ZINC03949012 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5253 3.0923 3.8862 C 0 0 0 0 0 0 -4.4415 3.1860 4.9086 C 0 0 0 0 0 0 -3.0881 3.0129 4.7656 C 0 0 0 0 0 0 -2.4202 3.2059 6.0308 C 0 0 0 0 0 0 -3.1824 3.5255 7.0568 N 0 0 0 0 0 0 -4.7804 3.5840 6.5599 S 0 0 0 0 0 0 -0.9768 3.0722 6.2768 C 0 0 0 0 0 0 -0.2662 1.9413 5.8202 C 0 0 0 0 0 0 1.1205 1.8253 6.0402 C 0 0 0 0 0 0 1.8234 2.8425 6.7318 C 0 0 0 0 0 0 1.1090 3.9638 7.1965 C 0 0 0 0 0 0 -0.2768 4.0796 6.9739 C 0 0 0 0 0 0 3.1762 2.8144 6.9889 O 0 0 0 0 0 0 3.9239 1.7016 6.5205 C 0 0 0 0 0 0 -2.3783 2.6864 3.5256 C 0 0 0 0 0 0 -2.7201 1.5223 2.8024 C 0 0 0 0 0 0 -2.0346 1.1971 1.6149 C 0 0 0 0 0 0 -1.0057 2.0382 1.1517 C 0 0 0 0 0 0 -0.6643 3.2080 1.8566 C 0 0 0 0 0 0 -1.3532 3.5312 3.0427 C 0 0 0 0 0 0 -0.1491 1.6166 -0.3627 S 0 0 0 0 0 0 0.4408 0.2784 -0.2343 O 0 0 0 0 0 0 0.6532 2.7704 -0.7889 O 0 0 0 0 0 0 -1.4158 1.4853 -1.4874 N 0 0 0 0 0 0 -5.8310 2.0562 3.7420 H 0 0 0 0 0 0 -6.4024 3.6631 4.1918 H 0 0 0 0 0 0 -5.1907 3.4845 2.9256 H 0 0 0 0 0 0 -0.7877 1.1556 5.2936 H 0 0 0 0 0 0 1.6208 0.9447 5.6681 H 0 0 0 0 0 0 1.6322 4.7436 7.7303 H 0 0 0 0 0 0 -0.8082 4.9467 7.3390 H 0 0 0 0 0 0 3.5778 0.7707 6.9715 H 0 0 0 0 0 0 3.8759 1.6177 5.4340 H 0 0 0 0 0 0 4.9709 1.8308 6.7947 H 0 0 0 0 0 0 -3.5031 0.8706 3.1631 H 0 0 0 0 0 0 -2.2823 0.3059 1.0563 H 0 0 0 0 0 0 0.1252 3.8473 1.4884 H 0 0 0 0 0 0 -1.0861 4.4267 3.5862 H 0 0 0 0 0 0 -1.7284 2.4222 -1.7313 H 0 0 0 0 0 0 -1.0561 1.0047 -2.3091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03949012 > -3.55699 > 0.000170458 > 1 > ZINC03949012-1738 $$$$ ZINC03950311 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.1858 1.5723 -1.2269 C 0 0 0 0 0 0 0.0100 0.2326 -0.8285 C 0 0 0 0 0 0 1.1320 -0.5136 -0.4065 C 0 0 0 0 0 0 1.4066 -1.8366 0.0751 C 0 0 0 0 0 0 2.7534 -1.9303 0.3038 C 0 0 0 0 0 0 3.3468 -0.7016 0.0384 N 0 0 0 0 0 0 2.3751 0.1834 -0.4248 C 0 0 0 0 0 0 2.5819 1.4784 -0.8017 N 0 0 0 0 0 0 1.4746 2.1375 -1.1973 C 0 0 0 0 0 0 4.7615 -0.4187 0.2154 C 0 0 0 0 0 0 5.1817 -0.5316 1.6911 C 0 0 0 0 0 0 6.6578 -0.1858 1.9155 C 0 0 0 0 0 0 6.9634 -0.3541 3.2840 O 0 0 0 0 0 0 0.4221 -2.9151 0.3192 C 0 0 0 0 0 0 0.4593 -3.8472 1.2957 C 0 0 0 0 0 0 -0.6527 -4.7526 1.0754 C 0 0 0 0 0 0 -1.0122 -5.7254 1.7341 O 0 0 0 0 0 0 -1.2460 -4.3358 -0.0355 N 0 0 0 0 0 0 -0.6740 -3.2631 -0.5645 C 0 0 0 0 0 0 -1.0460 -2.7078 -1.5948 O 0 0 0 0 0 0 1.3655 -3.8927 2.4634 C 0 0 0 0 0 0 1.8908 -5.0856 3.0405 C 0 0 0 0 0 0 2.7080 -4.7028 4.0693 C 0 0 0 0 0 0 2.6810 -3.3210 4.1219 N 0 0 0 0 0 0 3.1965 -2.7603 4.7889 H 0 0 0 0 0 0 1.8513 -2.8102 3.1447 C 0 0 0 0 0 0 -0.6573 2.1618 -1.5599 H 0 0 0 0 0 0 -0.9691 -0.2224 -0.8521 H 0 0 0 0 0 0 3.3363 -2.7650 0.6702 H 0 0 0 0 0 0 1.6219 3.1636 -1.5033 H 0 0 0 0 0 0 5.3304 -1.1143 -0.4021 H 0 0 0 0 0 0 4.9762 0.5828 -0.1606 H 0 0 0 0 0 0 4.5617 0.1326 2.2952 H 0 0 0 0 0 0 4.9921 -1.5428 2.0538 H 0 0 0 0 0 0 7.3015 -0.8330 1.3179 H 0 0 0 0 0 0 6.8600 0.8448 1.6194 H 0 0 0 0 0 0 7.8648 -0.1061 3.4316 H 0 0 0 0 0 0 -2.0456 -4.7914 -0.4366 H 0 0 0 0 0 0 1.6927 -6.1047 2.7375 H 0 0 0 0 0 0 3.2996 -5.2828 4.7643 H 0 0 0 0 0 0 1.6960 -1.7464 3.0238 H 0 0 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 37 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03950311 > 1.54545 > 9.04312e-05 > 1 > ZINC03950311-1739 $$$$ ZINC03950313 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.5026 -2.4802 4.8510 C 0 0 0 0 0 0 2.7677 -3.3956 4.0046 N 0 0 0 0 0 0 2.7632 -4.7742 4.0179 C 0 0 0 0 0 0 1.9337 -5.1875 3.0134 C 0 0 0 0 0 0 1.4611 -3.9721 2.4377 C 0 0 0 0 0 0 1.9654 -2.9035 3.0407 N 0 0 0 0 0 0 0.5594 -3.9409 1.2623 C 0 0 0 0 0 0 0.4823 -2.9908 0.3018 C 0 0 0 0 0 0 -0.5901 -3.3755 -0.5944 C 0 0 0 0 0 0 -0.9785 -2.8268 -1.6217 O 0 0 0 0 0 0 -1.1163 -4.4821 -0.0905 N 0 0 0 0 0 0 -0.5103 -4.8908 1.0160 C 0 0 0 0 0 0 -0.8294 -5.8958 1.6481 O 0 0 0 0 0 0 1.3977 -1.8453 0.0801 C 0 0 0 0 0 0 2.7419 -1.8446 0.3402 C 0 0 0 0 0 0 3.2535 -0.5714 0.1190 N 0 0 0 0 0 0 2.2339 0.2487 -0.3586 C 0 0 0 0 0 0 1.0421 -0.5336 -0.3819 C 0 0 0 0 0 0 -0.1199 0.1436 -0.8132 C 0 0 0 0 0 0 -0.0288 1.4985 -1.1879 C 0 0 0 0 0 0 1.2176 2.1491 -1.1228 C 0 0 0 0 0 0 2.3593 1.5607 -0.7146 N 0 0 0 0 0 0 4.6385 -0.1882 0.3451 C 0 0 0 0 0 0 5.1031 -0.5247 1.7746 C 0 0 0 0 0 0 6.5204 -0.0244 2.0731 C 0 0 0 0 0 0 6.8850 -0.4270 3.3774 O 0 0 0 0 0 0 2.9120 -1.5813 5.0323 H 0 0 0 0 0 0 3.7276 -2.9528 5.8069 H 0 0 0 0 0 0 4.4361 -2.1975 4.3634 H 0 0 0 0 0 0 3.3492 -5.3391 4.7284 H 0 0 0 0 0 0 1.6967 -6.2037 2.7332 H 0 0 0 0 0 0 -1.8922 -4.9640 -0.5081 H 0 0 0 0 0 0 3.3720 -2.6377 0.7169 H 0 0 0 0 0 0 -1.0658 -0.3744 -0.8613 H 0 0 0 0 0 0 -0.9039 2.0352 -1.5267 H 0 0 0 0 0 0 1.3004 3.1878 -1.4095 H 0 0 0 0 0 0 5.2600 -0.6949 -0.3934 H 0 0 0 0 0 0 4.7439 0.8826 0.1646 H 0 0 0 0 0 0 4.4084 -0.0878 2.4941 H 0 0 0 0 0 0 5.0674 -1.6029 1.9327 H 0 0 0 0 0 0 7.2331 -0.4334 1.3555 H 0 0 0 0 0 0 6.5657 1.0633 1.9994 H 0 0 0 0 0 0 7.7381 -0.0717 3.5815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 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 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03950313 > -7.33846 > 0.000116353 > 1 > ZINC03950313-1740 $$$$ ZINC03956598 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.2603 1.0750 -3.3222 C 0 0 0 0 0 0 -2.2902 1.4303 -4.2138 C 0 0 0 0 0 0 -2.0519 2.3762 -5.2263 C 0 0 0 0 0 0 -0.7792 2.9644 -5.3508 C 0 0 0 0 0 0 0.2522 2.6097 -4.4600 C 0 0 0 0 0 0 0.0162 1.6682 -3.4279 C 0 0 0 0 0 0 1.0065 1.2438 -2.4991 N 0 0 0 0 0 0 2.1445 1.8652 -2.1236 C 0 0 0 0 0 0 2.5091 2.9422 -2.5928 O 0 0 0 0 0 0 2.8996 1.1119 -1.1249 C 0 0 0 0 0 0 3.5736 1.6810 -0.1004 C 0 0 0 0 0 0 3.6785 3.0314 0.3654 C 0 0 0 0 0 0 4.6200 3.6657 1.1345 C 0 0 0 0 0 0 4.2142 5.0262 1.2506 C 0 0 0 0 0 0 3.0498 5.1019 0.5456 C 0 0 0 0 0 0 2.7053 3.9115 -0.0021 O 0 0 0 0 0 0 2.2812 6.2398 0.3144 N 0 0 0 0 0 0 1.9668 7.1014 1.4509 C 0 0 0 0 0 0 1.3647 8.4419 0.9883 C 0 0 0 0 0 0 0.2545 8.2106 0.1270 O 0 0 0 0 0 0 0.6518 7.5165 -1.0520 C 0 0 0 0 0 0 1.2211 6.1339 -0.6856 C 0 0 0 0 0 0 2.9328 -0.3038 -1.2793 C 0 0 0 0 0 0 2.9139 -1.4574 -1.3669 N 0 0 0 0 0 0 -3.0575 2.7116 -6.0822 O 0 0 0 0 0 0 -1.4690 0.3459 -2.5532 H 0 0 0 0 0 0 -3.2661 0.9761 -4.1217 H 0 0 0 0 0 0 -0.5772 3.6871 -6.1273 H 0 0 0 0 0 0 1.2188 3.0703 -4.5968 H 0 0 0 0 0 0 0.7802 0.3936 -2.0073 H 0 0 0 0 0 0 4.1181 0.9880 0.5243 H 0 0 0 0 0 0 5.5054 3.2099 1.5521 H 0 0 0 0 0 0 4.7140 5.8344 1.7625 H 0 0 0 0 0 0 1.2566 6.5833 2.0968 H 0 0 0 0 0 0 2.8591 7.2912 2.0478 H 0 0 0 0 0 0 2.1158 9.0460 0.4765 H 0 0 0 0 0 0 1.0306 9.0188 1.8508 H 0 0 0 0 0 0 1.3893 8.1034 -1.6021 H 0 0 0 0 0 0 -0.2122 7.4025 -1.7069 H 0 0 0 0 0 0 1.6016 5.6425 -1.5833 H 0 0 0 0 0 0 0.4257 5.4996 -0.2920 H 0 0 0 0 0 0 -2.8123 3.3611 -6.7229 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 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 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 3 0 0 0 25 42 1 0 0 0 M END > ZINC03956598 > 16.9962 > 0.000104972 > 1 > ZINC03956598-1741 $$$$ ZINC03957125 3D Structure written by MMmdl. 43 44 0 0 1 0 999 V2000 0.8841 -1.7833 2.0663 C 0 0 0 0 0 0 0.9055 -0.3774 1.5031 C 0 0 0 0 0 0 -0.3009 0.3365 1.3355 C 0 0 0 0 0 0 -0.2801 1.6445 0.8112 C 0 0 0 0 0 0 0.9488 2.2332 0.4556 C 0 0 0 0 0 0 2.1548 1.5226 0.6104 C 0 0 0 0 0 0 2.1328 0.2162 1.1375 C 0 0 0 0 0 0 0.9827 3.9107 -0.1764 S 0 0 0 0 0 0 2.1906 4.0872 -0.9957 O 0 0 0 0 0 0 -0.3439 4.2491 -0.7119 O 0 0 0 0 0 0 1.1934 4.8578 1.2453 N 0 0 1 0 0 0 2.3033 4.6142 2.0580 N 0 0 0 0 0 0 2.0480 4.0829 3.2107 C 0 0 0 0 0 0 0.6570 3.7452 3.7265 C 0 0 0 0 0 0 3.2040 3.7438 4.0712 C 0 0 0 0 0 0 3.1085 3.8035 5.4805 C 0 0 0 0 0 0 4.2108 3.4707 6.2921 C 0 0 0 0 0 0 5.4298 3.0601 5.7146 C 0 0 0 0 0 0 5.5375 3.0146 4.3053 C 0 0 0 0 0 0 4.4356 3.3520 3.4964 C 0 0 0 0 0 0 6.5045 2.7548 6.5932 N 0 0 0 0 0 0 7.5880 1.9928 6.3656 C 0 0 0 0 0 0 7.8140 1.3896 5.3204 O 0 0 0 0 0 0 8.5711 1.8731 7.5220 C 0 0 0 0 0 0 0.8240 -2.5117 1.2573 H 0 0 0 0 0 0 1.7875 -1.9849 2.6430 H 0 0 0 0 0 0 0.0268 -1.9291 2.7242 H 0 0 0 0 0 0 -1.2449 -0.1142 1.6068 H 0 0 0 0 0 0 -1.1962 2.2026 0.6824 H 0 0 0 0 0 0 3.0879 1.9925 0.3342 H 0 0 0 0 0 0 3.0607 -0.3245 1.2597 H 0 0 0 0 0 0 1.1598 5.8405 0.9797 H 0 0 0 0 0 0 0.6011 2.6857 3.9773 H 0 0 0 0 0 0 0.4264 4.3148 4.6252 H 0 0 0 0 0 0 -0.1539 3.9407 3.0273 H 0 0 0 0 0 0 2.1922 4.1121 5.9595 H 0 0 0 0 0 0 4.1048 3.5272 7.3655 H 0 0 0 0 0 0 6.4599 2.7300 3.8205 H 0 0 0 0 0 0 4.5450 3.3024 2.4222 H 0 0 0 0 0 0 6.4210 3.1174 7.5286 H 0 0 0 0 0 0 8.0979 1.3956 8.3798 H 0 0 0 0 0 0 9.4291 1.2676 7.2278 H 0 0 0 0 0 0 8.9367 2.8559 7.8192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03957125 > 7.67809 > 0.000177021 > 1 > 11_R_8_12_32 > 11_R_8_12_32 > ZINC03957125-1742 $$$$ ZINC03957475 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -1.1528 2.8878 1.0882 C 0 0 0 0 0 0 -0.3033 2.4716 -0.1130 C 0 0 0 0 0 0 -0.9011 1.8863 -1.1063 N 0 0 0 0 0 0 -2.2153 1.6842 -1.1309 N 0 0 0 0 0 0 -2.8773 1.0934 -2.1454 C 0 0 0 0 0 0 -2.2229 0.6666 -3.3235 C 0 0 0 0 0 0 -2.9514 0.0526 -4.3614 C 0 0 0 0 0 0 -4.3461 -0.1469 -4.2446 C 0 0 0 0 0 0 -4.9951 0.2838 -3.0644 C 0 0 0 0 0 0 -4.2679 0.8984 -2.0255 C 0 0 0 0 0 0 -5.1101 -0.7913 -5.3333 N 0 3 0 0 0 0 -6.3186 -0.9400 -5.1819 O 0 0 0 0 0 0 -4.5008 -1.1477 -6.3367 O 0 5 0 0 0 0 1.1625 2.6801 -0.2645 C 0 0 0 0 0 0 1.9638 1.9242 -1.0671 C 0 0 0 0 0 0 3.4231 2.0802 -1.0436 C 0 0 0 0 0 0 4.2700 1.4133 -1.9587 C 0 0 0 0 0 0 5.6636 1.5924 -1.9025 C 0 0 0 0 0 0 6.2187 2.4446 -0.9331 C 0 0 0 0 0 0 5.3811 3.1144 -0.0218 C 0 0 0 0 0 0 3.9737 2.9368 -0.0644 C 0 0 0 0 0 0 3.0966 3.6198 0.8477 N 0 0 0 0 0 0 1.7378 3.6579 0.6938 C 0 0 0 0 0 0 1.0856 4.5294 1.2783 O 0 0 0 0 0 0 3.7021 4.4122 1.9328 C 0 0 0 0 0 0 1.5247 0.9466 -1.8811 O 0 0 0 0 0 0 -1.5511 3.8933 0.9507 H 0 0 0 0 0 0 -1.9822 2.2107 1.2869 H 0 0 0 0 0 0 -0.5762 2.8727 2.0122 H 0 0 0 0 0 0 -2.7854 2.0169 -0.3648 H 0 0 0 0 0 0 -1.1594 0.8087 -3.4477 H 0 0 0 0 0 0 -2.4321 -0.2654 -5.2539 H 0 0 0 0 0 0 -6.0605 0.1425 -2.9528 H 0 0 0 0 0 0 -4.7928 1.2156 -1.1364 H 0 0 0 0 0 0 3.8558 0.7592 -2.7120 H 0 0 0 0 0 0 6.3032 1.0787 -2.6055 H 0 0 0 0 0 0 7.2886 2.5892 -0.8912 H 0 0 0 0 0 0 5.8497 3.7712 0.6947 H 0 0 0 0 0 0 3.0003 4.7014 2.7167 H 0 0 0 0 0 0 4.4795 3.8417 2.4406 H 0 0 0 0 0 0 4.1410 5.3257 1.5312 H 0 0 0 0 0 0 0.5754 0.9492 -1.8283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 14 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC03957475 > 52.1517 > 0.000104934 > 1 > ZINC03957475-1743 $$$$ ZINC03959725 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 1.4811 4.6863 6.5868 C 0 0 0 0 0 0 0.5068 5.5021 7.1941 C 0 0 0 0 0 0 -0.8614 5.2349 6.9907 C 0 0 0 0 0 0 -1.2627 4.1552 6.1756 C 0 0 0 0 0 0 -0.2810 3.3321 5.5803 C 0 0 0 0 0 0 1.0873 3.5998 5.7820 C 0 0 0 0 0 0 -2.6871 3.8987 5.9654 C 0 0 0 0 0 0 -3.5441 3.8109 6.9843 N 0 0 0 0 0 0 -4.6906 3.5167 6.3044 C 0 0 0 0 0 0 -4.6298 3.4334 4.9851 N 0 0 0 0 0 0 -3.3234 3.7144 4.7856 N 0 0 0 0 0 0 -2.7137 3.7752 3.5093 C 0 0 0 0 0 0 -2.9637 2.7429 2.5779 C 0 0 0 0 0 0 -2.3767 2.7850 1.2969 C 0 0 0 0 0 0 -1.5449 3.8656 0.9473 C 0 0 0 0 0 0 -1.3066 4.9118 1.8594 C 0 0 0 0 0 0 -1.8952 4.8683 3.1397 C 0 0 0 0 0 0 -0.8168 3.9195 -0.6880 S 0 0 0 0 0 0 0.0798 2.7700 -0.8595 O 0 0 0 0 0 0 -0.3640 5.2907 -0.9542 O 0 0 0 0 0 0 -2.1507 3.6572 -1.7075 N 0 0 0 0 0 0 -5.8935 3.3059 6.9337 O 0 0 0 0 0 0 -5.8863 3.3778 8.3518 C 0 0 0 0 0 0 -5.6424 2.0531 9.0332 C 0 0 0 0 0 0 -7.0411 2.6322 8.9724 C 0 0 0 0 0 0 2.5308 4.8899 6.7441 H 0 0 0 0 0 0 0.8082 6.3306 7.8190 H 0 0 0 0 0 0 -1.6097 5.8568 7.4617 H 0 0 0 0 0 0 -0.5758 2.4921 4.9679 H 0 0 0 0 0 0 1.8351 2.9692 5.3225 H 0 0 0 0 0 0 -3.6083 1.9187 2.8499 H 0 0 0 0 0 0 -2.5571 1.9980 0.5787 H 0 0 0 0 0 0 -0.6756 5.7408 1.5721 H 0 0 0 0 0 0 -1.7157 5.6764 3.8344 H 0 0 0 0 0 0 -1.7984 3.4180 -2.6318 H 0 0 0 0 0 0 -2.7030 4.5108 -1.7462 H 0 0 0 0 0 0 -5.5427 4.3128 8.7922 H 0 0 0 0 0 0 -5.4194 1.1959 8.4010 H 0 0 0 0 0 0 -5.1263 2.0735 9.9908 H 0 0 0 0 0 0 -7.4600 3.0322 9.8935 H 0 0 0 0 0 0 -7.7551 2.1588 8.3012 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 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 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03959725 > 4.34122 > 5.56659e-05 > 1 > ZINC03959725-1744 $$$$ ZINC03959951 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.7438 7.6788 -4.2463 C 0 0 0 0 0 0 -5.8504 6.4673 -4.4185 C 0 0 0 0 0 0 -4.7967 6.4820 -5.3555 C 0 0 0 0 0 0 -3.9737 5.3495 -5.5103 C 0 0 0 0 0 0 -4.2024 4.1874 -4.7407 C 0 0 0 0 0 0 -5.2509 4.1844 -3.7965 C 0 0 0 0 0 0 -6.0734 5.3150 -3.6378 C 0 0 0 0 0 0 -7.0762 5.2937 -2.7278 F 0 0 0 0 0 0 -3.3262 3.0068 -4.8686 C 0 0 0 0 0 0 -3.2377 2.2482 -5.9925 C 0 0 0 0 0 0 -2.3255 1.0694 -6.2138 C 0 0 0 0 0 0 -2.3752 0.8396 -7.7225 C 0 0 0 0 0 0 -3.5227 1.5569 -8.1440 O 0 0 0 0 0 0 -4.0039 2.4161 -7.2396 C 0 0 0 0 0 0 -4.9539 3.1678 -7.4410 O 0 0 0 0 0 0 -2.5112 2.6716 -3.6869 C 0 0 0 0 0 0 -1.5811 3.6100 -3.1857 C 0 0 0 0 0 0 -0.8041 3.3090 -2.0489 C 0 0 0 0 0 0 -0.9624 2.0655 -1.4086 C 0 0 0 0 0 0 -1.8965 1.1281 -1.8868 C 0 0 0 0 0 0 -2.6711 1.4330 -3.0240 C 0 0 0 0 0 0 0.0033 1.6711 0.0463 S 0 0 0 0 0 0 0.7441 0.4248 -0.1842 O 0 0 0 0 0 0 0.6789 2.8899 0.5095 O 0 0 0 0 0 0 -1.1890 1.3234 1.2057 N 0 0 0 0 0 0 -6.6950 8.0389 -3.2184 H 0 0 0 0 0 0 -6.4503 8.4927 -4.9093 H 0 0 0 0 0 0 -7.7786 7.4148 -4.4662 H 0 0 0 0 0 0 -4.6164 7.3575 -5.9620 H 0 0 0 0 0 0 -3.1709 5.3705 -6.2331 H 0 0 0 0 0 0 -5.4326 3.3114 -3.1880 H 0 0 0 0 0 0 -1.3108 1.2582 -5.8621 H 0 0 0 0 0 0 -2.7242 0.2025 -5.6868 H 0 0 0 0 0 0 -2.4498 -0.2178 -7.9776 H 0 0 0 0 0 0 -1.4939 1.2548 -8.2125 H 0 0 0 0 0 0 -1.4616 4.5666 -3.6748 H 0 0 0 0 0 0 -0.0901 4.0239 -1.6658 H 0 0 0 0 0 0 -2.0096 0.1839 -1.3735 H 0 0 0 0 0 0 -3.3949 0.7149 -3.3820 H 0 0 0 0 0 0 -1.6105 2.1983 1.5092 H 0 0 0 0 0 0 -0.7388 0.8547 1.9888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03959951 > 0.241373 > 0.00010386 > 1 > ZINC03959951-1745 $$$$ ZINC03961836 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -7.1912 1.3631 -0.5448 C 0 0 0 0 0 0 -6.6279 0.1287 -0.0029 N 0 0 0 0 0 0 -7.6197 -0.8085 0.5186 C 0 0 0 0 0 0 -5.2929 -0.1212 0.0204 C 0 0 0 0 0 0 -4.3968 0.6361 -0.7698 C 0 0 0 0 0 0 -3.0125 0.3774 -0.7415 C 0 0 0 0 0 0 -2.4770 -0.6316 0.0850 C 0 0 0 0 0 0 -3.3709 -1.3961 0.8638 C 0 0 0 0 0 0 -4.7573 -1.1467 0.8345 C 0 0 0 0 0 0 -1.0255 -0.8912 0.1270 C 0 0 0 0 0 0 -0.0320 0.1072 0.2665 C 0 0 0 0 0 0 0.0451 1.5403 0.4565 C 0 0 0 0 0 0 -0.8846 2.5971 0.6095 C 0 0 0 0 0 0 -0.4665 3.9340 0.7743 C 0 0 0 0 0 0 0.9135 4.2350 0.7740 C 0 0 0 0 0 0 1.8610 3.2040 0.6390 C 0 0 0 0 0 0 1.4332 1.8714 0.4879 C 0 0 0 0 0 0 2.1768 0.7046 0.3502 N 0 0 0 0 0 0 3.1811 0.6230 0.3414 H 0 0 0 0 0 0 1.3012 -0.3615 0.2310 C 0 0 0 0 0 0 1.6846 -1.6534 0.0962 N 0 0 0 0 0 0 0.6452 -2.4760 0.0027 C 0 0 0 0 0 0 -0.6464 -2.1796 0.0134 N 0 0 0 0 0 0 -1.4948 5.0176 0.9044 C 0 0 0 0 0 0 -2.5814 4.9572 0.3423 O 0 0 0 0 0 0 -1.1893 6.0168 1.7215 N 0 0 0 0 0 0 -7.2049 1.3300 -1.6348 H 0 0 0 0 0 0 -8.2119 1.5329 -0.1999 H 0 0 0 0 0 0 -6.6025 2.2277 -0.2340 H 0 0 0 0 0 0 -7.6524 -0.7622 1.6078 H 0 0 0 0 0 0 -8.6208 -0.5951 0.1419 H 0 0 0 0 0 0 -7.3799 -1.8310 0.2235 H 0 0 0 0 0 0 -4.7539 1.4214 -1.4183 H 0 0 0 0 0 0 -2.3500 0.9655 -1.3597 H 0 0 0 0 0 0 -2.9808 -2.1834 1.4921 H 0 0 0 0 0 0 -5.3964 -1.7515 1.4588 H 0 0 0 0 0 0 -1.9441 2.3871 0.6092 H 0 0 0 0 0 0 1.2539 5.2558 0.8656 H 0 0 0 0 0 0 2.9152 3.4397 0.6458 H 0 0 0 0 0 0 0.8845 -3.5239 -0.0980 H 0 0 0 0 0 0 -0.3192 6.0011 2.2249 H 0 0 0 0 0 0 -1.8756 6.7409 1.8548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 23 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC03961836 > -89.2359 > 8.74597e-05 > 1 > ZINC03961836-1746 $$$$ ZINC03961966 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.3186 5.3846 -1.9451 C 0 0 0 0 0 0 -2.2932 4.9774 -1.0698 C 0 0 0 0 0 0 -0.9422 5.2497 -1.3794 C 0 0 0 0 0 0 -0.6286 5.9099 -2.5901 C 0 0 0 0 0 0 -1.6546 6.3188 -3.4626 C 0 0 0 0 0 0 -3.0000 6.0586 -3.1389 C 0 0 0 0 0 0 -1.3502 6.9591 -4.5975 N 0 0 0 0 0 0 0.1246 4.8140 -0.4404 C 0 0 0 0 0 0 0.0153 3.7716 0.2015 O 0 0 0 0 0 0 1.3041 5.6571 -0.3413 C 0 0 0 0 0 0 2.5666 5.1320 -0.2311 C 0 0 0 0 0 0 3.5113 6.1490 -0.1450 N 0 0 0 0 0 0 2.8461 7.3690 -0.1706 C 0 0 0 0 0 0 1.4593 7.0864 -0.2780 C 0 0 0 0 0 0 0.6299 8.2279 -0.2728 C 0 0 0 0 0 0 1.1761 9.4465 -0.1933 N 0 0 0 0 0 0 2.5002 9.5628 -0.1131 C 0 0 0 0 0 0 3.4159 8.6000 -0.0971 N 0 0 0 0 0 0 -0.7026 8.1974 -0.3281 N 0 0 0 0 0 0 4.9517 5.9497 -0.0418 C 0 0 0 0 0 0 5.5496 5.2803 -1.2912 C 0 0 0 0 0 0 6.7149 4.4467 -0.7632 C 0 0 0 0 0 0 6.2109 3.9269 0.5818 C 0 0 0 0 0 0 5.3595 5.0654 1.1559 C 0 0 0 0 0 0 -4.3508 5.1782 -1.7018 H 0 0 0 0 0 0 -2.5446 4.4571 -0.1550 H 0 0 0 0 0 0 0.4033 6.1051 -2.8452 H 0 0 0 0 0 0 -3.7961 6.3665 -3.8012 H 0 0 0 0 0 0 -2.0644 7.2531 -5.2485 H 0 0 0 0 0 0 -0.3960 7.1589 -4.8610 H 0 0 0 0 0 0 2.8679 4.0927 -0.2117 H 0 0 0 0 0 0 2.8793 10.5725 -0.0538 H 0 0 0 0 0 0 -1.1575 7.3927 -0.7367 H 0 0 0 0 0 0 -1.1597 9.0802 -0.4950 H 0 0 0 0 0 0 5.4278 6.9242 0.0843 H 0 0 0 0 0 0 4.8262 4.6180 -1.7686 H 0 0 0 0 0 0 5.8653 6.0089 -2.0391 H 0 0 0 0 0 0 7.5875 5.0840 -0.6113 H 0 0 0 0 0 0 7.0021 3.6448 -1.4444 H 0 0 0 0 0 0 7.0229 3.6339 1.2486 H 0 0 0 0 0 0 5.5851 3.0478 0.4209 H 0 0 0 0 0 0 5.9530 5.6569 1.8548 H 0 0 0 0 0 0 4.5103 4.6776 1.7202 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 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 7 29 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 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 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03961966 > -68.6793 > 0.000129818 > 1 > ZINC03961966-1747 $$$$ ZINC03963079 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 2.9533 -5.1239 1.9793 C 0 0 0 0 0 0 3.8111 -5.5505 0.7783 C 0 0 0 0 0 0 5.0250 -4.6356 0.5313 C 0 0 1 0 0 0 5.6582 -4.6691 1.4214 H 0 0 0 0 0 0 5.8585 -5.1141 -0.6668 C 0 0 0 0 0 0 4.5797 -3.2624 0.3187 N 0 0 0 0 0 0 5.2693 -2.1618 0.6505 C 0 0 0 0 0 0 6.4004 -2.2031 1.1279 O 0 0 0 0 0 0 4.6346 -0.8597 0.3631 C 0 0 0 0 0 0 5.2006 0.3782 0.1992 C 0 0 0 0 0 0 4.2415 1.4069 -0.0432 C 0 0 0 0 0 0 2.9480 0.9521 -0.0342 C 0 0 0 0 0 0 2.8896 -0.7758 0.2478 S 0 0 0 0 0 0 1.6838 1.6839 -0.2586 C 0 0 0 0 0 0 1.7105 2.7752 -0.8234 O 0 0 0 0 0 0 0.5750 1.1273 0.2531 N 0 0 0 0 0 0 -0.7717 1.5645 0.1826 C 0 0 0 0 0 0 -1.2639 2.4230 -0.8284 C 0 0 0 0 0 0 -2.6323 2.7525 -0.8716 C 0 0 0 0 0 0 -3.5171 2.2179 0.0839 C 0 0 0 0 0 0 -3.0338 1.3592 1.0894 C 0 0 0 0 0 0 -1.6629 1.0388 1.1457 C 0 0 0 0 0 0 -1.2038 0.2439 2.1282 N 0 0 0 0 0 0 3.5511 -5.0772 2.8902 H 0 0 0 0 0 0 2.5006 -4.1440 1.8276 H 0 0 0 0 0 0 2.1452 -5.8354 2.1503 H 0 0 0 0 0 0 3.1861 -5.5923 -0.1149 H 0 0 0 0 0 0 4.1630 -6.5697 0.9454 H 0 0 0 0 0 0 6.7367 -4.4827 -0.8094 H 0 0 0 0 0 0 6.2147 -6.1333 -0.5145 H 0 0 0 0 0 0 5.2817 -5.0970 -1.5919 H 0 0 0 0 0 0 3.6691 -3.1310 -0.0911 H 0 0 0 0 0 0 6.2638 0.5677 0.2420 H 0 0 0 0 0 0 4.5198 2.4378 -0.2101 H 0 0 0 0 0 0 0.6886 0.2799 0.7864 H 0 0 0 0 0 0 -0.6099 2.8255 -1.5876 H 0 0 0 0 0 0 -3.0023 3.4088 -1.6460 H 0 0 0 0 0 0 -4.5677 2.4668 0.0457 H 0 0 0 0 0 0 -3.7255 0.9599 1.8165 H 0 0 0 0 0 0 -0.3456 0.5629 2.5539 H 0 0 0 0 0 0 -1.8867 -0.0179 2.8245 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 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 32 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC03963079 > 3_R_6_2_5_4 > -19.144 > 7.13449e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03963079-1748 $$$$ ZINC03967863 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.1554 0.2560 1.8525 C 0 0 0 0 0 0 -0.1332 1.4544 0.9203 C 0 0 0 0 0 0 -1.1235 1.7684 0.1527 N 0 0 0 0 0 0 -2.2586 1.0269 0.1335 N 0 0 0 0 0 0 -3.3312 1.3047 -0.6216 C 0 0 0 0 0 0 -3.4296 2.3025 -1.3352 O 0 0 0 0 0 0 -4.4746 0.3411 -0.4762 C 0 0 0 0 0 0 -4.2466 -1.0453 -0.3029 C 0 0 0 0 0 0 -5.3323 -1.9352 -0.1797 C 0 0 0 0 0 0 -6.6525 -1.4495 -0.2380 C 0 0 0 0 0 0 -6.8879 -0.0747 -0.4283 C 0 0 0 0 0 0 -5.8028 0.8151 -0.5524 C 0 0 0 0 0 0 1.0794 2.3140 0.8823 C 0 0 0 0 0 0 2.2784 1.9172 1.5216 C 0 0 0 0 0 0 3.4262 2.7325 1.4828 C 0 0 0 0 0 0 3.4051 3.9699 0.8040 C 0 0 0 0 0 0 2.2154 4.3749 0.1672 C 0 0 0 0 0 0 1.0698 3.5572 0.2032 C 0 0 0 0 0 0 4.4771 4.7823 0.7410 N 0 0 0 0 0 0 6.0888 4.5663 1.3062 S 0 0 0 0 0 0 6.7787 5.8180 0.9756 O 0 0 0 0 0 0 5.9941 4.0829 2.6890 O 0 0 0 0 0 0 6.7324 3.2404 0.2409 C 0 0 0 0 0 0 0.0376 0.5737 2.8776 H 0 0 0 0 0 0 -1.0965 -0.2897 1.8695 H 0 0 0 0 0 0 0.6170 -0.4603 1.5722 H 0 0 0 0 0 0 -2.2819 0.2256 0.7416 H 0 0 0 0 0 0 -3.2416 -1.4405 -0.2794 H 0 0 0 0 0 0 -5.1539 -2.9929 -0.0490 H 0 0 0 0 0 0 -7.4852 -2.1321 -0.1471 H 0 0 0 0 0 0 -7.9003 0.2988 -0.4845 H 0 0 0 0 0 0 -5.9880 1.8696 -0.7067 H 0 0 0 0 0 0 2.3435 0.9829 2.0572 H 0 0 0 0 0 0 4.3127 2.3933 1.9967 H 0 0 0 0 0 0 2.1653 5.3163 -0.3605 H 0 0 0 0 0 0 0.1762 3.9027 -0.2982 H 0 0 0 0 0 0 4.3077 5.7170 0.4037 H 0 0 0 0 0 0 6.6808 3.5627 -0.7964 H 0 0 0 0 0 0 7.7689 3.0584 0.5179 H 0 0 0 0 0 0 6.1475 2.3369 0.3893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC03967863 > -36.7825 > 9.37208e-05 > 1 > ZINC03967863-1749 $$$$ ZINC03968685 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.1008 12.2722 0.0326 C 0 0 0 0 0 0 1.0214 10.7677 -0.1237 C 0 0 0 0 0 0 -0.2320 10.1265 -0.1829 C 0 0 0 0 0 0 -0.3033 8.7278 -0.3257 C 0 0 0 0 0 0 0.8731 7.9575 -0.4091 C 0 0 0 0 0 0 2.1345 8.5977 -0.3475 C 0 0 0 0 0 0 2.2024 10.0019 -0.2045 C 0 0 0 0 0 0 3.3724 7.7831 -0.4367 C 0 0 0 0 0 0 4.4885 8.3101 -0.4133 O 0 0 0 0 0 0 3.1383 6.3207 -0.5751 C 0 0 0 0 0 0 1.8839 5.8191 -0.5676 C 0 0 0 0 0 0 0.7521 6.5935 -0.5470 O 0 0 0 0 0 0 4.3681 5.5264 -0.4614 C 0 0 0 0 0 0 4.5802 4.2788 -0.7152 N 0 0 0 0 0 0 3.6510 3.5199 -1.3493 N 0 0 0 0 0 0 3.7956 2.2095 -1.5946 C 0 0 0 0 0 0 4.7835 1.5574 -1.2611 O 0 0 0 0 0 0 2.6978 1.5785 -2.3974 C 0 0 0 0 0 0 1.3532 1.9911 -2.2502 C 0 0 0 0 0 0 0.3363 1.3815 -3.0064 C 0 0 0 0 0 0 0.6522 0.3444 -3.9066 C 0 0 0 0 0 0 1.9857 -0.0870 -4.0420 C 0 0 0 0 0 0 3.0043 0.5257 -3.2872 C 0 0 0 0 0 0 2.2821 -1.0993 -4.9065 O 0 0 0 0 0 0 -0.9503 1.8063 -2.8534 O 0 0 0 0 0 0 1.1360 12.5393 1.0890 H 0 0 0 0 0 0 1.9945 12.6672 -0.4516 H 0 0 0 0 0 0 0.2339 12.7578 -0.4164 H 0 0 0 0 0 0 -1.1438 10.7029 -0.1187 H 0 0 0 0 0 0 -1.2661 8.2402 -0.3712 H 0 0 0 0 0 0 3.1656 10.4913 -0.1568 H 0 0 0 0 0 0 1.6245 4.7742 -0.5301 H 0 0 0 0 0 0 5.2415 6.0967 -0.1416 H 0 0 0 0 0 0 2.8449 4.0058 -1.7103 H 0 0 0 0 0 0 1.0811 2.7658 -1.5497 H 0 0 0 0 0 0 -0.1184 -0.1339 -4.4929 H 0 0 0 0 0 0 4.0304 0.1976 -3.3823 H 0 0 0 0 0 0 3.1934 -1.3508 -4.8990 H 0 0 0 0 0 0 -1.5730 1.3244 -3.3771 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03968685 > 5.69155 > 7.29834e-05 > 1 > ZINC03968685-1750 $$$$ ZINC03968692 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 3.2929 0.8159 -1.2585 C 0 0 0 0 0 0 2.3073 1.1667 -2.3371 C 0 0 0 0 0 0 1.8009 0.1925 -3.2525 C 0 0 0 0 0 0 0.9394 0.7132 -4.1804 C 0 0 0 0 0 0 0.7576 2.4292 -3.9894 S 0 0 0 0 0 0 1.7862 2.4219 -2.5818 C 0 0 0 0 0 0 1.9463 3.6837 -1.8850 C 0 0 0 0 0 0 1.7393 3.9242 -0.6334 N 0 0 0 0 0 0 1.3063 2.8200 0.1115 N 0 0 1 0 0 0 -0.3021 2.7453 0.7226 S 0 0 0 0 0 0 -0.3935 1.4997 1.4980 O 0 0 0 0 0 0 -0.6133 4.0439 1.3382 O 0 0 0 0 0 0 -1.2819 2.5487 -0.7628 C 0 0 0 0 0 0 -1.8220 3.6776 -1.4073 C 0 0 0 0 0 0 -2.5476 3.5158 -2.6051 C 0 0 0 0 0 0 -2.7175 2.2300 -3.1655 C 0 0 0 0 0 0 -2.2094 1.0979 -2.4837 C 0 0 0 0 0 0 -1.4887 1.2581 -1.2850 C 0 0 0 0 0 0 -3.4197 2.1208 -4.3928 N 0 0 0 0 0 0 -3.1820 1.2534 -5.3914 C 0 0 0 0 0 0 -2.2847 0.4129 -5.3827 O 0 0 0 0 0 0 -4.0890 1.3683 -6.6085 C 0 0 0 0 0 0 2.8029 0.3370 -0.4103 H 0 0 0 0 0 0 4.0475 0.1219 -1.6299 H 0 0 0 0 0 0 3.8254 1.6921 -0.8864 H 0 0 0 0 0 0 2.0811 -0.8504 -3.1997 H 0 0 0 0 0 0 0.3955 0.2042 -4.9677 H 0 0 0 0 0 0 2.2701 4.5142 -2.5134 H 0 0 0 0 0 0 1.5417 1.9435 -0.3514 H 0 0 0 0 0 0 -1.6573 4.6591 -0.9860 H 0 0 0 0 0 0 -2.9407 4.3904 -3.1027 H 0 0 0 0 0 0 -2.3463 0.1023 -2.8813 H 0 0 0 0 0 0 -1.0790 0.3987 -0.7749 H 0 0 0 0 0 0 -4.1149 2.8271 -4.5741 H 0 0 0 0 0 0 -3.9609 2.3367 -7.0917 H 0 0 0 0 0 0 -3.8477 0.5920 -7.3353 H 0 0 0 0 0 0 -5.1340 1.2504 -6.3220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 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 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03968692 > 5.28952 > 0.000138184 > 1 > 9_S_10_8_29 > 9_S_10_8_29 > ZINC03968692-1751 $$$$ ZINC03968693 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -9.6633 3.6949 7.1596 C 0 0 0 0 0 0 -8.5397 3.7451 6.1804 C 0 0 0 0 0 0 -8.5437 4.2840 4.9195 C 0 0 0 0 0 0 -7.2889 4.1589 4.2545 C 0 0 0 0 0 0 -6.3381 3.5215 5.0130 C 0 0 0 0 0 0 -6.9781 3.0716 6.5711 S 0 0 0 0 0 0 -4.9577 3.1976 4.7117 C 0 0 0 0 0 0 -4.4623 2.7236 3.6167 N 0 0 0 0 0 0 -5.4047 2.4327 2.6267 N 0 0 1 0 0 0 -5.3309 3.2541 1.1172 S 0 0 0 0 0 0 -5.3448 4.6970 1.4000 O 0 0 0 0 0 0 -6.3597 2.6456 0.2617 O 0 0 0 0 0 0 -3.7161 2.7994 0.4831 C 0 0 0 0 0 0 -3.6032 1.8035 -0.5058 C 0 0 0 0 0 0 -2.3316 1.4538 -1.0030 C 0 0 0 0 0 0 -1.1695 2.0883 -0.5099 C 0 0 0 0 0 0 -1.2979 3.1001 0.4747 C 0 0 0 0 0 0 -2.5691 3.4527 0.9697 C 0 0 0 0 0 0 0.0761 1.6961 -1.0714 N 0 0 0 0 0 0 1.3125 1.8319 -0.5618 C 0 0 0 0 0 0 1.5684 2.3183 0.5358 O 0 0 0 0 0 0 2.4500 1.3107 -1.4292 C 0 0 0 0 0 0 -10.5695 4.1364 6.7441 H 0 0 0 0 0 0 -9.8882 2.6649 7.4373 H 0 0 0 0 0 0 -9.4088 4.2416 8.0678 H 0 0 0 0 0 0 -9.3924 4.7618 4.4517 H 0 0 0 0 0 0 -7.1286 4.5393 3.2562 H 0 0 0 0 0 0 -4.2619 3.4058 5.5252 H 0 0 0 0 0 0 -5.5075 1.4298 2.4843 H 0 0 0 0 0 0 -4.4917 1.3175 -0.8819 H 0 0 0 0 0 0 -2.2599 0.6887 -1.7624 H 0 0 0 0 0 0 -0.4362 3.6255 0.8597 H 0 0 0 0 0 0 -2.6744 4.2208 1.7226 H 0 0 0 0 0 0 0.0256 1.2063 -1.9499 H 0 0 0 0 0 0 2.4556 1.8109 -2.3976 H 0 0 0 0 0 0 3.4099 1.4975 -0.9464 H 0 0 0 0 0 0 2.3527 0.2364 -1.5848 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 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 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03968693 > 5.29877 > 0.000120572 > 1 > 9_S_10_8_29 > 9_S_10_8_29 > ZINC03968693-1752 $$$$ ZINC03969042 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4166 1.0661 -2.3280 C 0 0 0 0 0 0 0.1236 0.5239 -2.5542 O 0 0 0 0 0 0 0.0118 -0.8420 -2.7164 C 0 0 0 0 0 0 1.0990 -1.7502 -2.6727 C 0 0 0 0 0 0 0.8933 -3.1392 -2.8343 C 0 0 0 0 0 0 -0.4188 -3.6101 -3.0763 C 0 0 0 0 0 0 -1.5054 -2.7182 -3.1206 C 0 0 0 0 0 0 -1.2850 -1.3435 -2.9360 C 0 0 0 0 0 0 -2.3260 -0.4685 -2.9680 O 0 0 0 0 0 0 2.0699 -4.0513 -2.7683 C 0 0 0 0 0 0 2.1882 -5.1960 -2.2144 N 0 0 0 0 0 0 1.0507 -5.6573 -1.4895 N 0 0 0 0 0 0 1.3735 -6.2860 -0.4043 C 0 0 0 0 0 0 0.3809 -6.7697 0.4683 N 0 0 0 0 0 0 0.8308 -7.4657 1.5399 C 0 0 0 0 0 0 0.1219 -7.9575 2.4195 O 0 0 0 0 0 0 2.3379 -7.6243 1.6320 C 0 0 0 0 0 0 3.0117 -6.7071 0.2594 S 0 0 0 0 0 0 -1.0175 -6.4751 0.3053 C 0 0 0 0 0 0 -1.4596 -5.1414 0.1192 C 0 0 0 0 0 0 -2.8248 -4.8546 -0.0686 C 0 0 0 0 0 0 -3.7693 -5.8982 -0.0638 C 0 0 0 0 0 0 -3.3462 -7.2253 0.1305 C 0 0 0 0 0 0 -1.9800 -7.5137 0.3129 C 0 0 0 0 0 0 -5.0934 -5.6326 -0.2477 O 0 0 0 0 0 0 1.8576 0.6760 -1.4096 H 0 0 0 0 0 0 2.0860 0.8644 -3.1654 H 0 0 0 0 0 0 1.3398 2.1482 -2.2218 H 0 0 0 0 0 0 2.1049 -1.4001 -2.4997 H 0 0 0 0 0 0 -0.5999 -4.6656 -3.2230 H 0 0 0 0 0 0 -2.5047 -3.0895 -3.2956 H 0 0 0 0 0 0 -1.9866 0.4074 -2.8409 H 0 0 0 0 0 0 2.9596 -3.6485 -3.2596 H 0 0 0 0 0 0 2.7059 -7.2275 2.5777 H 0 0 0 0 0 0 2.6095 -8.6770 1.5586 H 0 0 0 0 0 0 -0.7520 -4.3249 0.1074 H 0 0 0 0 0 0 -3.1320 -3.8301 -0.2188 H 0 0 0 0 0 0 -4.0714 -8.0258 0.1378 H 0 0 0 0 0 0 -1.6779 -8.5409 0.4578 H 0 0 0 0 0 0 -5.2803 -4.7152 -0.3718 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03969042 > 30.1758 > 0.000144431 > 1 > ZINC03969042-1753 $$$$ ZINC03969043 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.8633 -1.5739 3.1100 C 0 0 0 0 0 0 -3.7955 -0.7659 1.9440 O 0 0 0 0 0 0 -3.2732 -1.3259 0.7959 C 0 0 0 0 0 0 -2.7980 -2.6570 0.6929 C 0 0 0 0 0 0 -2.2779 -3.1480 -0.5262 C 0 0 0 0 0 0 -2.2357 -2.2924 -1.6509 C 0 0 0 0 0 0 -2.7054 -0.9691 -1.5584 C 0 0 0 0 0 0 -3.2197 -0.4953 -0.3395 C 0 0 0 0 0 0 -3.6773 0.7812 -0.2345 O 0 0 0 0 0 0 -1.7890 -4.5421 -0.6046 C 0 0 0 0 0 0 -1.3035 -5.0774 -1.6483 N 0 0 0 0 0 0 -0.9121 -6.4298 -1.4432 N 0 0 0 0 0 0 -0.4541 -6.9637 -2.5321 C 0 0 0 0 0 0 -0.0159 -8.3011 -2.5590 N 0 0 0 0 0 0 0.3905 -8.7636 -3.7661 C 0 0 0 0 0 0 0.8066 -9.9020 -3.9889 O 0 0 0 0 0 0 0.3125 -7.7696 -4.9103 C 0 0 0 0 0 0 -0.2806 -6.2486 -4.1960 S 0 0 0 0 0 0 0.0760 -9.1235 -1.3843 C 0 0 0 0 0 0 0.7802 -8.6742 -0.2406 C 0 0 0 0 0 0 0.8646 -9.4801 0.9107 C 0 0 0 0 0 0 0.2508 -10.7449 0.9340 C 0 0 0 0 0 0 -0.4503 -11.2055 -0.1967 C 0 0 0 0 0 0 -0.5378 -10.3993 -1.3479 C 0 0 0 0 0 0 0.3413 -11.5162 2.0541 O 0 0 0 0 0 0 -2.8720 -1.9008 3.4271 H 0 0 0 0 0 0 -4.2946 -0.9937 3.9257 H 0 0 0 0 0 0 -4.4996 -2.4463 2.9545 H 0 0 0 0 0 0 -2.8246 -3.3203 1.5436 H 0 0 0 0 0 0 -1.8416 -2.6491 -2.5923 H 0 0 0 0 0 0 -2.6715 -0.3183 -2.4199 H 0 0 0 0 0 0 -3.9818 0.9193 0.6524 H 0 0 0 0 0 0 -1.8696 -5.1169 0.3242 H 0 0 0 0 0 0 1.2961 -7.6263 -5.3567 H 0 0 0 0 0 0 -0.3761 -8.1279 -5.6749 H 0 0 0 0 0 0 1.2612 -7.7068 -0.2366 H 0 0 0 0 0 0 1.4034 -9.1272 1.7778 H 0 0 0 0 0 0 -0.9244 -12.1756 -0.1959 H 0 0 0 0 0 0 -1.0769 -10.7705 -2.2076 H 0 0 0 0 0 0 -0.0734 -12.3599 1.9655 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03969043 > 25.4494 > 0.000117735 > 1 > ZINC03969043-1754 $$$$ ZINC03969050 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.6174 -0.2314 0.5508 C 0 0 0 0 0 0 2.5028 1.1835 0.5151 O 0 0 0 0 0 0 1.2652 1.7277 0.2503 C 0 0 0 0 0 0 0.0951 0.9698 0.0052 C 0 0 0 0 0 0 -1.1292 1.6149 -0.2560 C 0 0 0 0 0 0 -1.2151 3.0253 -0.2806 C 0 0 0 0 0 0 -0.0446 3.7848 -0.0356 C 0 0 0 0 0 0 1.1785 3.1328 0.2276 C 0 0 0 0 0 0 -0.0929 5.3006 -0.0354 C 0 0 0 0 0 0 -1.1907 5.8416 -0.9592 C 0 0 0 0 0 0 -2.5379 5.1590 -0.7449 C 0 0 0 0 0 0 -3.7122 5.8253 -0.7168 C 0 0 0 0 0 0 -3.8775 7.1947 -0.9013 N 0 0 0 0 0 0 -4.9672 7.9421 -0.6314 C 0 0 0 0 0 0 -6.0988 7.4314 0.0512 C 0 0 0 0 0 0 -7.2087 8.2605 0.3115 C 0 0 0 0 0 0 -7.1879 9.6041 -0.1060 C 0 0 0 0 0 0 -6.0701 10.1243 -0.7826 C 0 0 0 0 0 0 -4.9610 9.2939 -1.0399 C 0 0 0 0 0 0 -8.5949 10.6687 0.2001 S 0 0 0 0 0 0 -9.6922 9.8583 0.7435 O 0 0 0 0 0 0 -8.1431 11.8955 0.8679 O 0 0 0 0 0 0 -9.0720 11.1149 -1.3679 N 0 0 0 0 0 0 -2.5304 3.6782 -0.5654 C 0 0 0 0 0 0 -3.5648 3.0120 -0.6544 O 0 0 0 0 0 0 1.9881 -0.6627 1.3305 H 0 0 0 0 0 0 2.3589 -0.6766 -0.4109 H 0 0 0 0 0 0 3.6493 -0.5032 0.7727 H 0 0 0 0 0 0 0.1074 -0.1091 0.0123 H 0 0 0 0 0 0 -2.0105 1.0160 -0.4398 H 0 0 0 0 0 0 2.0700 3.7121 0.4192 H 0 0 0 0 0 0 -0.2707 5.6337 0.9882 H 0 0 0 0 0 0 0.8755 5.7054 -0.3333 H 0 0 0 0 0 0 -0.9027 5.6640 -1.9962 H 0 0 0 0 0 0 -1.2671 6.9212 -0.8379 H 0 0 0 0 0 0 -4.6361 5.2808 -0.5787 H 0 0 0 0 0 0 -3.0750 7.7049 -1.2413 H 0 0 0 0 0 0 -6.1353 6.4095 0.3960 H 0 0 0 0 0 0 -8.0714 7.8726 0.8335 H 0 0 0 0 0 0 -6.0748 11.1586 -1.0950 H 0 0 0 0 0 0 -4.1088 9.7067 -1.5595 H 0 0 0 0 0 0 -9.5508 10.3264 -1.7970 H 0 0 0 0 0 0 -9.6994 11.9123 -1.2897 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC03969050 > 12.437 > 7.29486e-05 > 1 > ZINC03969050-1755 $$$$ ZINC03969357 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.3883 14.7642 -1.0368 C 0 0 0 0 0 0 -0.8654 14.9985 -0.4124 O 0 0 0 0 0 0 -1.7823 13.9669 -0.4024 C 0 0 0 0 0 0 -3.1224 14.3629 -0.5511 C 0 0 0 0 0 0 -4.1718 13.4233 -0.5638 C 0 0 0 0 0 0 -3.8643 12.0566 -0.4138 C 0 0 0 0 0 0 -2.5315 11.6237 -0.2395 C 0 0 0 0 0 0 -1.4806 12.5845 -0.2254 C 0 0 0 0 0 0 -2.2501 10.1819 -0.0672 C 0 0 0 0 0 0 -3.1626 9.2719 -0.0776 N 0 0 0 0 0 0 -2.7243 8.0045 0.0980 N 0 0 0 0 0 0 -3.4981 6.9097 0.1128 C 0 0 0 0 0 0 -4.7213 6.9336 -0.0372 O 0 0 0 0 0 0 -2.7784 5.5725 0.3459 C 0 0 1 0 0 0 -2.9904 5.2599 1.3694 H 0 0 0 0 0 0 -3.2504 4.4840 -0.6387 C 0 0 0 0 0 0 -2.6129 3.2454 -0.3331 O 0 0 0 0 0 0 -1.2587 3.3415 -0.1111 C 0 0 0 0 0 0 -0.4805 2.1680 -0.1330 C 0 0 0 0 0 0 0.9114 2.2343 0.0736 C 0 0 0 0 0 0 1.5300 3.4783 0.3050 C 0 0 0 0 0 0 0.7554 4.6541 0.3399 C 0 0 0 0 0 0 -0.6379 4.5919 0.1462 C 0 0 0 0 0 0 -1.3670 5.7561 0.2015 O 0 0 0 0 0 0 -5.5684 13.8655 -0.7336 N 0 3 0 0 0 0 -5.7902 15.0662 -0.8704 O 0 0 0 0 0 0 -6.4571 13.0180 -0.7341 O 0 5 0 0 0 0 0.7838 15.7062 -1.4138 H 0 0 0 0 0 0 1.1108 14.3703 -0.3219 H 0 0 0 0 0 0 0.3079 14.0774 -1.8810 H 0 0 0 0 0 0 -3.3376 15.4137 -0.6659 H 0 0 0 0 0 0 -4.6650 11.3322 -0.4236 H 0 0 0 0 0 0 -1.2058 9.8977 0.0745 H 0 0 0 0 0 0 -1.7257 7.8990 0.2159 H 0 0 0 0 0 0 -3.0274 4.7679 -1.6684 H 0 0 0 0 0 0 -4.3293 4.3399 -0.5719 H 0 0 0 0 0 0 -0.9558 1.2164 -0.3188 H 0 0 0 0 0 0 1.5040 1.3316 0.0495 H 0 0 0 0 0 0 2.5979 3.5337 0.4589 H 0 0 0 0 0 0 1.2277 5.6085 0.5229 H 0 0 0 0 0 0 -0.1904 12.1683 -0.0111 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 41 -1 M END > ZINC03969357 > 14_R_24_12_16_15 > 13.3135 > 0.000140886 > 1 > 14_R_24_12_16_15 > 14_R_24_12_16_15 > ZINC03969357-1756 $$$$ ZINC03969358 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -0.8822 9.0157 1.4640 C 0 0 0 0 0 0 0.5370 9.0597 1.4460 O 0 0 0 0 0 0 1.2045 8.0402 0.7981 C 0 0 0 0 0 0 2.3674 8.4332 0.1141 C 0 0 0 0 0 0 3.1535 7.5056 -0.5973 C 0 0 0 0 0 0 2.7640 6.1517 -0.6110 C 0 0 0 0 0 0 1.6142 5.7164 0.0835 C 0 0 0 0 0 0 0.8303 6.6642 0.8012 C 0 0 0 0 0 0 1.2475 4.2837 0.0603 C 0 0 0 0 0 0 1.9186 3.3869 -0.5773 N 0 0 0 0 0 0 1.4397 2.1254 -0.4857 N 0 0 0 0 0 0 1.9751 1.0464 -1.0745 C 0 0 0 0 0 0 2.9835 1.0821 -1.7824 O 0 0 0 0 0 0 1.2659 -0.2914 -0.8142 C 0 0 2 0 0 0 1.8781 -0.8555 -0.1092 H 0 0 0 0 0 0 1.0789 -1.1069 -2.1092 C 0 0 0 0 0 0 0.4887 -2.3692 -1.8055 O 0 0 0 0 0 0 -0.5852 -2.3042 -0.9482 C 0 0 0 0 0 0 -1.4402 -3.4183 -0.8427 C 0 0 0 0 0 0 -2.5583 -3.3774 0.0132 C 0 0 0 0 0 0 -2.8240 -2.2191 0.7692 C 0 0 0 0 0 0 -1.9659 -1.1061 0.6769 C 0 0 0 0 0 0 -0.8401 -1.1462 -0.1678 C 0 0 0 0 0 0 -0.0143 -0.0485 -0.2234 O 0 0 0 0 0 0 4.3627 7.9476 -1.3166 N 0 3 0 0 0 0 4.6601 9.1393 -1.2855 O 0 0 0 0 0 0 5.0259 7.1093 -1.9211 O 0 5 0 0 0 0 -1.2933 8.5617 0.5608 H 0 0 0 0 0 0 -1.2430 8.4697 2.3357 H 0 0 0 0 0 0 -1.2726 10.0302 1.5309 H 0 0 0 0 0 0 2.6485 9.4745 0.1353 H 0 0 0 0 0 0 3.3628 5.4368 -1.1555 H 0 0 0 0 0 0 0.3566 3.9944 0.6206 H 0 0 0 0 0 0 0.6025 2.0141 0.0701 H 0 0 0 0 0 0 0.4501 -0.5687 -2.8203 H 0 0 0 0 0 0 2.0369 -1.2853 -2.5988 H 0 0 0 0 0 0 -1.2391 -4.3021 -1.4295 H 0 0 0 0 0 0 -3.2140 -4.2327 0.0854 H 0 0 0 0 0 0 -3.6833 -2.1823 1.4228 H 0 0 0 0 0 0 -2.1652 -0.2188 1.2604 H 0 0 0 0 0 0 -0.2614 6.2341 1.5130 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 41 -1 M END > ZINC03969358 > 14_S_24_12_16_15 > 13.3135 > 4.46062e-05 > 1 > 14_S_24_12_16_15 > 14_S_24_12_16_15 > ZINC03969358-1757 $$$$ ZINC03969360 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.9524 8.7355 2.5005 C 0 0 0 0 0 0 -6.9055 9.6860 2.3656 O 0 0 0 0 0 0 -5.6223 9.2146 2.1751 C 0 0 0 0 0 0 -4.8164 10.0159 1.3459 C 0 0 0 0 0 0 -3.4903 9.6585 1.0496 C 0 0 0 0 0 0 -2.9491 8.4925 1.6244 C 0 0 0 0 0 0 -3.7208 7.6751 2.4732 C 0 0 0 0 0 0 -5.0662 8.0385 2.7612 C 0 0 0 0 0 0 -3.0692 6.4790 3.0412 N 0 3 0 0 0 0 -3.4755 5.3671 2.7105 O 0 0 0 0 0 0 -2.0425 6.6597 3.6961 O 0 5 0 0 0 0 -2.6934 10.5135 0.1510 C 0 0 0 0 0 0 -2.0637 10.1109 -0.9011 N 0 0 0 0 0 0 -2.2138 8.8199 -1.2923 N 0 0 0 0 0 0 -1.5859 8.2292 -2.3181 C 0 0 0 0 0 0 -0.7896 8.8093 -3.0585 O 0 0 0 0 0 0 -1.9256 6.7479 -2.5383 C 0 0 1 0 0 0 -2.5842 6.6829 -3.4055 H 0 0 0 0 0 0 -0.6666 5.8903 -2.7724 C 0 0 0 0 0 0 -1.0451 4.5398 -3.0294 O 0 0 0 0 0 0 -1.9799 4.0362 -2.1536 C 0 0 0 0 0 0 -2.1662 2.6420 -2.0812 C 0 0 0 0 0 0 -3.0982 2.0963 -1.1763 C 0 0 0 0 0 0 -3.8505 2.9465 -0.3425 C 0 0 0 0 0 0 -3.6812 4.3416 -0.4225 C 0 0 0 0 0 0 -2.7579 4.8923 -1.3310 C 0 0 0 0 0 0 -2.6217 6.2583 -1.3894 O 0 0 0 0 0 0 -8.0817 8.4443 3.5430 H 0 0 0 0 0 0 -8.8886 9.1826 2.1694 H 0 0 0 0 0 0 -7.7804 7.8431 1.8966 H 0 0 0 0 0 0 -5.2460 10.9092 0.9189 H 0 0 0 0 0 0 -1.9247 8.2115 1.4291 H 0 0 0 0 0 0 -2.6483 11.5749 0.3961 H 0 0 0 0 0 0 -2.8472 8.2542 -0.7387 H 0 0 0 0 0 0 -0.0034 5.9275 -1.9066 H 0 0 0 0 0 0 -0.0995 6.2579 -3.6283 H 0 0 0 0 0 0 -1.5807 1.9911 -2.7126 H 0 0 0 0 0 0 -3.2302 1.0263 -1.1138 H 0 0 0 0 0 0 -4.5577 2.5369 0.3646 H 0 0 0 0 0 0 -4.2616 4.9902 0.2203 H 0 0 0 0 0 0 -5.7885 7.2811 3.6422 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 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 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M CHG 3 9 1 11 -1 41 -1 M END > ZINC03969360 > 17_R_27_15_19_18 > 50.1362 > 0.000113702 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC03969360-1758 $$$$ ZINC03969361 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.5735 14.8961 2.4361 C 0 0 0 0 0 0 -3.6500 13.8212 2.3423 O 0 0 0 0 0 0 -3.3830 13.3021 1.0911 C 0 0 0 0 0 0 -3.1222 11.9201 1.0697 C 0 0 0 0 0 0 -2.8325 11.2425 -0.1289 C 0 0 0 0 0 0 -2.7997 11.9708 -1.3337 C 0 0 0 0 0 0 -3.0416 13.3588 -1.3462 C 0 0 0 0 0 0 -3.3210 14.0394 -0.1280 C 0 0 0 0 0 0 -2.9777 14.0469 -2.6472 N 0 3 0 0 0 0 -4.0344 14.3202 -3.2145 O 0 0 0 0 0 0 -1.8705 14.1630 -3.1725 O 0 5 0 0 0 0 -2.5754 9.7965 -0.0825 C 0 0 0 0 0 0 -2.3316 9.0946 -1.1324 N 0 0 0 0 0 0 -2.1108 7.7721 -0.9394 N 0 0 0 0 0 0 -1.8354 6.8860 -1.9081 C 0 0 0 0 0 0 -1.7598 7.1800 -3.1012 O 0 0 0 0 0 0 -1.6221 5.4332 -1.4577 C 0 0 1 0 0 0 -2.4964 4.8602 -1.7703 H 0 0 0 0 0 0 -0.3507 4.8204 -2.0781 C 0 0 0 0 0 0 -0.2361 3.4530 -1.6914 O 0 0 0 0 0 0 -0.4545 3.2175 -0.3540 C 0 0 0 0 0 0 -0.0464 1.9866 0.1947 C 0 0 0 0 0 0 -0.2408 1.7196 1.5639 C 0 0 0 0 0 0 -0.8476 2.6854 2.3900 C 0 0 0 0 0 0 -1.2685 3.9139 1.8447 C 0 0 0 0 0 0 -1.0871 4.1817 0.4741 C 0 0 0 0 0 0 -1.5227 5.3848 -0.0301 O 0 0 0 0 0 0 -4.0681 15.8550 2.3195 H 0 0 0 0 0 0 -5.3732 14.8188 1.6977 H 0 0 0 0 0 0 -5.0340 14.8895 3.4229 H 0 0 0 0 0 0 -3.1555 11.3836 2.0050 H 0 0 0 0 0 0 -2.5810 11.4780 -2.2693 H 0 0 0 0 0 0 -2.5986 9.3196 0.8987 H 0 0 0 0 0 0 -2.1415 7.4394 0.0135 H 0 0 0 0 0 0 0.5394 5.3673 -1.7628 H 0 0 0 0 0 0 -0.3873 4.8673 -3.1671 H 0 0 0 0 0 0 0.4255 1.2504 -0.4390 H 0 0 0 0 0 0 0.0799 0.7755 1.9799 H 0 0 0 0 0 0 -0.9937 2.4841 3.4414 H 0 0 0 0 0 0 -1.7397 4.6515 2.4775 H 0 0 0 0 0 0 -3.4820 15.3991 -0.1422 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 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 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M CHG 3 9 1 11 -1 41 -1 M END > ZINC03969361 > 17_R_27_15_19_18 > 51.5185 > 0.00011429 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC03969361-1759 $$$$ ZINC03969362 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.9523 3.8287 3.4172 C 0 0 0 0 0 0 4.6442 3.9492 2.8771 O 0 0 0 0 0 0 4.3621 3.2766 1.7053 C 0 0 0 0 0 0 3.4383 3.9211 0.8614 C 0 0 0 0 0 0 3.0329 3.3430 -0.3538 C 0 0 0 0 0 0 3.6006 2.1182 -0.7537 C 0 0 0 0 0 0 4.5176 1.4406 0.0710 C 0 0 0 0 0 0 4.8814 2.0029 1.3250 C 0 0 0 0 0 0 5.0326 0.1460 -0.4090 N 0 3 0 0 0 0 6.1974 0.0836 -0.7973 O 0 0 0 0 0 0 4.2139 -0.7614 -0.5558 O 0 5 0 0 0 0 2.0109 4.0144 -1.1787 C 0 0 0 0 0 0 0.9166 3.4664 -1.5903 N 0 0 0 0 0 0 0.6314 2.2118 -1.1563 N 0 0 0 0 0 0 -0.4348 1.4708 -1.4838 C 0 0 0 0 0 0 -1.3342 1.8535 -2.2344 O 0 0 0 0 0 0 -0.4691 0.0674 -0.8606 C 0 0 2 0 0 0 -0.2815 -0.6561 -1.6552 H 0 0 0 0 0 0 -1.8177 -0.2374 -0.1810 C 0 0 0 0 0 0 -1.8098 -1.5672 0.3355 O 0 0 0 0 0 0 -0.6720 -1.8998 1.0360 C 0 0 0 0 0 0 -0.6890 -3.0358 1.8686 C 0 0 0 0 0 0 0.4545 -3.3879 2.6130 C 0 0 0 0 0 0 1.6212 -2.6032 2.5256 C 0 0 0 0 0 0 1.6491 -1.4735 1.6863 C 0 0 0 0 0 0 0.5134 -1.1265 0.9301 C 0 0 0 0 0 0 0.5769 -0.0277 0.1093 O 0 0 0 0 0 0 6.7137 3.7434 2.6402 H 0 0 0 0 0 0 6.1807 4.7151 4.0071 H 0 0 0 0 0 0 6.0207 2.9683 4.0831 H 0 0 0 0 0 0 3.0221 4.8650 1.1787 H 0 0 0 0 0 0 3.3222 1.6670 -1.6945 H 0 0 0 0 0 0 2.1942 5.0560 -1.4436 H 0 0 0 0 0 0 1.2956 1.8012 -0.5082 H 0 0 0 0 0 0 -2.0141 0.4685 0.6276 H 0 0 0 0 0 0 -2.6388 -0.1476 -0.8929 H 0 0 0 0 0 0 -1.5864 -3.6312 1.9418 H 0 0 0 0 0 0 0.4369 -4.2561 3.2549 H 0 0 0 0 0 0 2.5017 -2.8621 3.0963 H 0 0 0 0 0 0 2.5495 -0.8760 1.6175 H 0 0 0 0 0 0 5.6828 1.2827 2.1682 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 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 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M CHG 3 9 1 11 -1 41 -1 M END > ZINC03969362 > 17_S_27_15_19_18 > 50.081 > 6.15945e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC03969362-1760 $$$$ ZINC03969363 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.9600 5.9595 2.0867 C 0 0 0 0 0 0 2.9608 4.9594 2.2225 O 0 0 0 0 0 0 2.0720 4.7841 1.1805 C 0 0 0 0 0 0 1.6431 3.4585 0.9884 C 0 0 0 0 0 0 0.7372 3.1168 -0.0325 C 0 0 0 0 0 0 0.2472 4.1311 -0.8775 C 0 0 0 0 0 0 0.6446 5.4717 -0.7036 C 0 0 0 0 0 0 1.5511 5.8113 0.3396 C 0 0 0 0 0 0 0.0770 6.4724 -1.6236 N 0 3 0 0 0 0 0.7733 6.8662 -2.5581 O 0 0 0 0 0 0 -1.1193 6.7369 -1.5044 O 0 5 0 0 0 0 0.3342 1.7118 -0.1830 C 0 0 0 0 0 0 -0.4657 1.3077 -1.1057 N 0 0 0 0 0 0 -0.7515 -0.0164 -1.1228 N 0 0 0 0 0 0 -1.5666 -0.6188 -2.0016 C 0 0 0 0 0 0 -2.1485 -0.0264 -2.9105 O 0 0 0 0 0 0 -1.7437 -2.1351 -1.8330 C 0 0 2 0 0 0 -1.2049 -2.6217 -2.6474 H 0 0 0 0 0 0 -3.2285 -2.5478 -1.8731 C 0 0 0 0 0 0 -3.3374 -3.9667 -1.7877 O 0 0 0 0 0 0 -2.5553 -4.5419 -0.8135 C 0 0 0 0 0 0 -2.8261 -5.8662 -0.4187 C 0 0 0 0 0 0 -2.0544 -6.4796 0.5873 C 0 0 0 0 0 0 -1.0054 -5.7686 1.2016 C 0 0 0 0 0 0 -0.7221 -4.4478 0.8028 C 0 0 0 0 0 0 -1.4829 -3.8334 -0.2106 C 0 0 0 0 0 0 -1.1712 -2.5479 -0.5872 O 0 0 0 0 0 0 4.3035 6.0626 1.0561 H 0 0 0 0 0 0 3.5967 6.9238 2.4426 H 0 0 0 0 0 0 4.8218 5.6920 2.6964 H 0 0 0 0 0 0 2.0343 2.6988 1.6469 H 0 0 0 0 0 0 -0.4486 3.8993 -1.6701 H 0 0 0 0 0 0 0.7462 0.9981 0.5322 H 0 0 0 0 0 0 -0.3262 -0.5836 -0.4038 H 0 0 0 0 0 0 -3.7835 -2.0868 -1.0544 H 0 0 0 0 0 0 -3.6981 -2.2226 -2.8022 H 0 0 0 0 0 0 -3.6358 -6.4070 -0.8857 H 0 0 0 0 0 0 -2.2711 -7.4939 0.8898 H 0 0 0 0 0 0 -0.4151 -6.2360 1.9763 H 0 0 0 0 0 0 0.0867 -3.9053 1.2697 H 0 0 0 0 0 0 1.8732 7.1261 0.5453 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 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 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 M CHG 3 9 1 11 -1 41 -1 M END > ZINC03969363 > 17_S_27_15_19_18 > 51.5185 > 8.66055e-05 > 1 > 17_S_27_15_19_18 > 17_S_27_15_19_18 > ZINC03969363-1761 $$$$ ZINC03969364 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -8.1806 8.6736 1.9068 C 0 0 0 0 0 0 -7.0655 9.2068 2.6097 O 0 0 0 0 0 0 -5.8566 8.9242 2.0230 C 0 0 0 0 0 0 -5.2398 7.6905 2.3079 C 0 0 0 0 0 0 -4.0006 7.3630 1.7355 C 0 0 0 0 0 0 -3.3649 8.2778 0.8785 C 0 0 0 0 0 0 -3.9639 9.5253 0.5802 C 0 0 0 0 0 0 -5.2116 9.8584 1.1744 C 0 0 0 0 0 0 -5.8501 11.1545 0.9075 N 0 3 0 0 0 0 -6.8437 11.1615 0.1895 O 0 0 0 0 0 0 -5.3389 12.1524 1.4040 O 0 5 0 0 0 0 -3.2782 10.4626 -0.3393 C 0 0 0 0 0 0 -2.8356 10.1731 -1.5155 N 0 0 0 0 0 0 -3.0725 8.9418 -2.0372 N 0 0 0 0 0 0 -2.5841 8.4747 -3.1946 C 0 0 0 0 0 0 -1.8880 9.1417 -3.9590 O 0 0 0 0 0 0 -2.9488 7.0199 -3.5247 C 0 0 1 0 0 0 -3.7235 7.0358 -4.2928 H 0 0 0 0 0 0 -1.7318 6.2185 -4.0279 C 0 0 0 0 0 0 -2.1338 4.8931 -4.3633 O 0 0 0 0 0 0 -2.9302 4.2818 -3.4233 C 0 0 0 0 0 0 -3.0954 2.8845 -3.4758 C 0 0 0 0 0 0 -3.8895 2.2267 -2.5164 C 0 0 0 0 0 0 -4.5240 2.9669 -1.5000 C 0 0 0 0 0 0 -4.3730 4.3663 -1.4493 C 0 0 0 0 0 0 -3.5899 5.0300 -2.4137 C 0 0 0 0 0 0 -3.4740 6.3980 -2.3451 O 0 0 0 0 0 0 -5.8446 6.8190 3.1608 O 0 0 0 0 0 0 -9.1038 9.0235 2.3689 H 0 0 0 0 0 0 -8.1914 8.9902 0.8632 H 0 0 0 0 0 0 -8.1869 7.5833 1.9332 H 0 0 0 0 0 0 -3.5323 6.4157 1.9639 H 0 0 0 0 0 0 -2.4031 8.0187 0.4563 H 0 0 0 0 0 0 -3.1443 11.4885 0.0072 H 0 0 0 0 0 0 -3.6225 8.3032 -1.4796 H 0 0 0 0 0 0 -0.9466 6.1834 -3.2710 H 0 0 0 0 0 0 -1.3013 6.6824 -4.9162 H 0 0 0 0 0 0 -2.6020 2.3167 -4.2510 H 0 0 0 0 0 0 -4.0075 1.1534 -2.5589 H 0 0 0 0 0 0 -5.1298 2.4619 -0.7613 H 0 0 0 0 0 0 -4.8662 4.9323 -0.6728 H 0 0 0 0 0 0 -6.5876 7.2253 3.5863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 28 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03969364 > 17_R_27_15_19_18 > 37.2329 > 8.044e-05 > 1 > 17_R_27_15_19_18 > 17_R_27_15_19_18 > ZINC03969364-1762 $$$$ ZINC03969515 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 1.3291 1.4874 -0.9933 C 0 0 0 0 0 0 0.1651 0.6757 -0.9477 O 0 0 0 0 0 0 0.2061 -0.4777 -0.1950 C 0 0 0 0 0 0 1.3325 -0.9039 0.5518 C 0 0 0 0 0 0 1.2808 -2.0969 1.2985 C 0 0 0 0 0 0 0.1118 -2.8798 1.3038 C 0 0 0 0 0 0 -1.0113 -2.4772 0.5530 C 0 0 0 0 0 0 -0.9589 -1.2709 -0.1798 C 0 0 0 0 0 0 -2.1703 -3.2515 0.5640 N 0 0 0 0 0 0 -2.3091 -4.0789 -0.4175 C 0 0 0 0 0 0 -3.4247 -4.8625 -0.4887 N 0 0 0 0 0 0 -3.5744 -5.7153 -1.5009 C 0 0 0 0 0 0 -4.6292 -6.3247 -1.6102 O 0 0 0 0 0 0 -2.4117 -5.7552 -2.3892 C 0 0 0 0 0 0 -2.2088 -6.5918 -3.4526 C 0 0 0 0 0 0 -2.9679 -7.7416 -4.0186 C 0 0 0 0 0 0 -4.1060 -8.4787 -3.6156 C 0 0 0 0 0 0 -4.5595 -9.5472 -4.4224 C 0 0 0 0 0 0 -3.8811 -9.8971 -5.6115 C 0 0 0 0 0 0 -2.7265 -9.1891 -5.9998 C 0 0 0 0 0 0 -2.3049 -8.1313 -5.1772 C 0 0 0 0 0 0 -1.1766 -7.3424 -5.3355 N 0 0 0 0 0 0 -1.0441 -6.4575 -4.3458 C 0 0 0 0 0 0 -0.0807 -5.6997 -4.2744 O 0 0 0 0 0 0 -1.2989 -4.4707 -1.8494 S 0 0 0 0 0 0 1.5943 1.8597 -0.0029 H 0 0 0 0 0 0 2.1764 0.9456 -1.4159 H 0 0 0 0 0 0 1.1402 2.3515 -1.6301 H 0 0 0 0 0 0 2.2468 -0.3313 0.5727 H 0 0 0 0 0 0 2.1409 -2.4117 1.8708 H 0 0 0 0 0 0 0.0808 -3.7910 1.8839 H 0 0 0 0 0 0 -1.8203 -0.9441 -0.7438 H 0 0 0 0 0 0 -4.1622 -4.7604 0.1877 H 0 0 0 0 0 0 -4.6443 -8.2905 -2.7061 H 0 0 0 0 0 0 -5.4321 -10.1080 -4.1191 H 0 0 0 0 0 0 -4.2392 -10.7190 -6.2147 H 0 0 0 0 0 0 -2.1845 -9.4612 -6.8937 H 0 0 0 0 0 0 -0.5125 -7.4550 -6.0839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 M END > ZINC03969515 > 1.70783 > 8.26353e-05 > 1 > ZINC03969515-1763 $$$$ ZINC03969562 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.6733 8.5532 1.6796 C 0 0 0 0 0 0 2.0523 8.0603 0.5018 O 0 0 0 0 0 0 1.0181 7.1608 0.6417 C 0 0 0 0 0 0 0.4245 6.6816 -0.5420 C 0 0 0 0 0 0 -0.6382 5.7596 -0.4950 C 0 0 0 0 0 0 -1.1203 5.2870 0.7468 C 0 0 0 0 0 0 -0.5406 5.7777 1.9340 C 0 0 0 0 0 0 0.5222 6.7007 1.8866 C 0 0 0 0 0 0 -2.1975 4.3983 0.8370 N 0 0 0 0 0 0 -2.1027 3.2150 0.3185 C 0 0 0 0 0 0 -3.2214 2.4160 0.4344 N 0 0 0 0 0 0 -4.0397 2.7775 0.9017 H 0 0 0 0 0 0 -3.2477 1.1316 -0.0729 C 0 0 0 0 0 0 -2.2279 0.6073 -0.6819 N 0 0 0 0 0 0 -1.1021 1.4389 -0.7850 C 0 0 0 0 0 0 -0.9870 2.6552 -0.3412 N 0 0 0 0 0 0 -0.0158 0.9134 -1.4182 N 0 0 0 0 0 0 -4.5409 0.3708 0.1244 C 0 0 0 0 0 0 -5.8414 1.2628 1.0389 S 0 0 0 0 0 0 -7.1481 0.0558 1.0887 C 0 0 0 0 0 0 -6.9531 -1.0917 0.4570 N 0 0 0 0 0 0 -7.9565 -1.9792 0.5103 C 0 0 0 0 0 0 -9.1449 -1.7062 1.1964 C 0 0 0 0 0 0 -9.2271 -0.4572 1.8223 C 0 0 0 0 0 0 -8.2212 0.4264 1.7660 N 0 0 0 0 0 0 1.9653 9.0990 2.3046 H 0 0 0 0 0 0 3.1228 7.7467 2.2604 H 0 0 0 0 0 0 3.4699 9.2441 1.4039 H 0 0 0 0 0 0 0.7892 7.0267 -1.4978 H 0 0 0 0 0 0 -1.0762 5.4085 -1.4178 H 0 0 0 0 0 0 -0.9097 5.4417 2.8918 H 0 0 0 0 0 0 0.9374 7.0412 2.8218 H 0 0 0 0 0 0 -0.0064 -0.0201 -1.7914 H 0 0 0 0 0 0 0.8390 1.4315 -1.5321 H 0 0 0 0 0 0 -4.9308 0.0906 -0.8549 H 0 0 0 0 0 0 -4.3189 -0.5584 0.6507 H 0 0 0 0 0 0 -7.8092 -2.9191 -0.0011 H 0 0 0 0 0 0 -9.9542 -2.4196 1.2406 H 0 0 0 0 0 0 -10.1087 -0.1647 2.3734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 M END > ZINC03969562 > -201.898 > 0.000171873 > 1 > ZINC03969562-1764 $$$$ ZINC03969743 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.4814 3.3814 1.6735 C 0 0 0 0 0 0 0.8178 2.9596 1.2869 O 0 0 0 0 0 0 0.9848 1.6704 0.8224 C 0 0 0 0 0 0 -0.0766 0.7338 0.7479 C 0 0 0 0 0 0 0.1395 -0.5568 0.2342 C 0 0 0 0 0 0 1.4159 -0.9308 -0.2162 C 0 0 0 0 0 0 2.4883 -0.0187 -0.1474 C 0 0 0 0 0 0 2.2781 1.2777 0.3849 C 0 0 0 0 0 0 3.3523 2.1365 0.4275 O 0 0 0 0 0 0 3.6348 2.7213 1.6908 C 0 0 0 0 0 0 3.8726 -0.4524 -0.6348 C 0 0 1 0 0 0 3.7899 -1.4718 -1.0137 H 0 0 0 0 0 0 4.4193 0.3751 -1.7974 C 0 0 0 0 0 0 5.6231 0.9944 -1.7126 C 0 0 0 0 0 0 6.1587 1.8132 -2.8073 C 0 0 0 0 0 0 7.3996 2.4803 -2.7397 C 0 0 0 0 0 0 7.8404 3.2569 -3.8301 C 0 0 0 0 0 0 7.0428 3.3689 -4.9870 C 0 0 0 0 0 0 5.8025 2.7042 -5.0576 C 0 0 0 0 0 0 5.3658 1.9282 -3.9651 C 0 0 0 0 0 0 4.1295 1.2430 -4.0135 N 0 0 0 0 0 0 3.6331 0.4533 -3.0423 C 0 0 0 0 0 0 2.6014 -0.1772 -3.2596 O 0 0 0 0 0 0 6.4346 0.9031 -0.6040 O 0 0 0 0 0 0 6.0627 0.1275 0.4652 C 0 0 0 0 0 0 4.8780 -0.5222 0.5038 C 0 0 0 0 0 0 4.5030 -1.3215 1.6263 C 0 0 0 0 0 0 4.2470 -1.9746 2.5490 N 0 0 0 0 0 0 7.0266 0.1172 1.4559 N 0 0 0 0 0 0 -1.1853 3.3190 0.8425 H 0 0 0 0 0 0 -0.8572 2.7962 2.5137 H 0 0 0 0 0 0 -0.4400 4.4231 1.9912 H 0 0 0 0 0 0 -1.0751 0.9818 1.0711 H 0 0 0 0 0 0 -0.6790 -1.2595 0.1759 H 0 0 0 0 0 0 1.5640 -1.9208 -0.6231 H 0 0 0 0 0 0 3.1584 3.6969 1.7851 H 0 0 0 0 0 0 3.3187 2.0895 2.5227 H 0 0 0 0 0 0 4.7105 2.8718 1.7808 H 0 0 0 0 0 0 8.0125 2.4009 -1.8538 H 0 0 0 0 0 0 8.7906 3.7688 -3.7775 H 0 0 0 0 0 0 7.3831 3.9660 -5.8208 H 0 0 0 0 0 0 5.1977 2.7949 -5.9482 H 0 0 0 0 0 0 3.5804 1.3050 -4.8552 H 0 0 0 0 0 0 6.9161 -0.3771 2.3322 H 0 0 0 0 0 0 7.8766 0.6553 1.3605 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03969743 > 11_R_13_26_7_12 > 40.7895 > 5.5755e-05 > 1 > 11_R_13_26_7_12 > 11_R_13_26_7_12 > ZINC03969743-1765 $$$$ ZINC03969743 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.6679 3.1611 1.7157 C 0 0 0 0 0 0 0.6628 2.8218 1.3549 O 0 0 0 0 0 0 0.9130 1.5653 0.8426 C 0 0 0 0 0 0 -0.0977 0.5845 0.6817 C 0 0 0 0 0 0 0.2000 -0.6702 0.1221 C 0 0 0 0 0 0 1.5086 -0.9627 -0.2938 C 0 0 0 0 0 0 2.5302 -0.0021 -0.1463 C 0 0 0 0 0 0 2.2401 1.2546 0.4401 C 0 0 0 0 0 0 3.2755 2.1527 0.5609 O 0 0 0 0 0 0 3.4526 2.7487 1.8388 C 0 0 0 0 0 0 3.9476 -0.3401 -0.6152 C 0 0 1 0 0 0 3.9315 -1.3619 -0.9961 H 0 0 0 0 0 0 4.4381 0.5041 -1.7935 C 0 0 0 0 0 0 5.7685 0.9813 -1.7776 C 0 0 0 0 0 0 6.2328 1.7416 -2.8712 C 0 0 0 0 0 0 7.5522 2.2468 -2.8933 C 0 0 0 0 0 0 8.0016 3.0028 -3.9926 C 0 0 0 0 0 0 7.1337 3.2529 -5.0709 C 0 0 0 0 0 0 5.8209 2.7446 -5.0443 C 0 0 0 0 0 0 5.3506 1.9864 -3.9532 C 0 0 0 0 0 0 4.0917 1.5119 -3.9690 N 0 0 0 0 0 0 3.6433 0.7977 -2.9254 C 0 0 0 0 0 0 2.3629 0.3484 -3.0155 O 0 0 0 0 0 0 6.6365 0.7121 -0.7361 O 0 0 0 0 0 0 6.1943 0.1116 0.4157 C 0 0 0 0 0 0 4.9411 -0.3779 0.5357 C 0 0 0 0 0 0 4.4894 -0.9700 1.7562 C 0 0 0 0 0 0 4.1654 -1.4562 2.7572 N 0 0 0 0 0 0 7.1712 0.0907 1.3969 N 0 0 0 0 0 0 -1.3409 3.1053 0.8590 H 0 0 0 0 0 0 -1.0410 2.5187 2.5144 H 0 0 0 0 0 0 -0.6888 4.1871 2.0830 H 0 0 0 0 0 0 -1.1184 0.7700 0.9775 H 0 0 0 0 0 0 -0.5813 -1.4085 0.0085 H 0 0 0 0 0 0 1.7198 -1.9312 -0.7261 H 0 0 0 0 0 0 2.9368 3.7071 1.8975 H 0 0 0 0 0 0 3.1052 2.1071 2.6505 H 0 0 0 0 0 0 4.5137 2.9385 1.9996 H 0 0 0 0 0 0 8.2210 2.0572 -2.0667 H 0 0 0 0 0 0 9.0114 3.3910 -4.0090 H 0 0 0 0 0 0 7.4726 3.8326 -5.9178 H 0 0 0 0 0 0 5.1494 2.9307 -5.8684 H 0 0 0 0 0 0 1.9728 0.2664 -2.1575 H 0 0 0 0 0 0 7.0211 -0.2845 2.3250 H 0 0 0 0 0 0 8.0799 0.5034 1.2361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 3 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03969743 > 11_R_13_26_7_12 > 20.1889 > 6.05601e-05 > 1 > 11_R_13_26_7_12 > 11_R_13_26_7_12 > ZINC03969743-1766 $$$$ ZINC03969858 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3792 -10.0863 -2.0042 C 0 0 0 0 0 0 2.2385 -8.6031 -2.1268 C 0 0 0 0 0 0 2.2285 -7.8144 -3.2413 C 0 0 0 0 0 0 2.0444 -6.4723 -2.8073 C 0 0 0 0 0 0 1.9842 -6.4512 -1.4403 C 0 0 0 0 0 0 2.0958 -7.7730 -1.0195 N 0 0 0 0 0 0 2.0681 -8.2074 0.3221 C 0 0 0 0 0 0 0.9028 -8.8042 0.8438 C 0 0 0 0 0 0 0.8746 -9.2367 2.1844 C 0 0 0 0 0 0 2.0109 -9.0722 3.0016 C 0 0 0 0 0 0 3.1760 -8.4759 2.4791 C 0 0 0 0 0 0 3.2052 -8.0432 1.1385 C 0 0 0 0 0 0 1.8142 -5.3260 -0.4645 C 0 0 0 0 0 0 1.9624 -5.2842 -3.6809 C 0 0 0 0 0 0 1.3393 -5.2195 -4.8079 N 0 0 0 0 0 0 0.5936 -6.2772 -5.2117 N 0 0 0 0 0 0 -0.0252 -6.3649 -6.3999 C 0 0 0 0 0 0 0.0019 -5.4709 -7.2452 O 0 0 0 0 0 0 -0.8129 -7.6445 -6.6862 C 0 0 0 0 0 0 0.1026 -8.8170 -6.5397 C 0 0 0 0 0 0 0.1349 -9.5690 -5.4304 N 0 0 0 0 0 0 1.0762 -10.5844 -5.5106 N 0 0 0 0 0 0 1.7170 -10.5757 -6.6794 C 0 0 0 0 0 0 1.2306 -9.3155 -7.7979 S 0 0 0 0 0 0 2.7021 -11.4834 -7.0031 N 0 0 0 0 0 0 3.1889 -10.3496 -1.3235 H 0 0 0 0 0 0 1.4585 -10.5338 -1.6299 H 0 0 0 0 0 0 2.5955 -10.5373 -2.9728 H 0 0 0 0 0 0 2.3423 -8.1721 -4.2549 H 0 0 0 0 0 0 0.0345 -8.9279 0.2127 H 0 0 0 0 0 0 -0.0184 -9.6946 2.5846 H 0 0 0 0 0 0 1.9890 -9.4047 4.0298 H 0 0 0 0 0 0 4.0476 -8.3513 3.1052 H 0 0 0 0 0 0 4.0965 -7.5877 0.7321 H 0 0 0 0 0 0 1.0374 -5.5555 0.2655 H 0 0 0 0 0 0 2.7419 -5.1411 0.0771 H 0 0 0 0 0 0 1.5281 -4.4010 -0.9643 H 0 0 0 0 0 0 2.4676 -4.3832 -3.3321 H 0 0 0 0 0 0 0.5550 -7.0474 -4.5538 H 0 0 0 0 0 0 -1.2156 -7.6207 -7.6988 H 0 0 0 0 0 0 -1.6506 -7.7309 -5.9940 H 0 0 0 0 0 0 3.0654 -12.0761 -6.2729 H 0 0 0 0 0 0 3.3029 -11.3136 -7.7944 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03969858 > -2.45923 > 8.99079e-05 > 1 > ZINC03969858-1767 $$$$ ZINC03969945 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.1094 -4.2584 1.6830 C 0 0 0 0 0 0 -2.1535 -2.8390 1.7103 O 0 0 0 0 0 0 -1.1533 -2.1443 1.0678 C 0 0 0 0 0 0 -0.0887 -2.7485 0.3578 C 0 0 0 0 0 0 0.8921 -1.9523 -0.2622 C 0 0 0 0 0 0 0.8186 -0.5466 -0.1970 C 0 0 0 0 0 0 -0.2546 0.0745 0.4890 C 0 0 0 0 0 0 -1.2143 -0.7399 1.1336 C 0 0 0 0 0 0 -0.3499 1.5508 0.5638 C 0 0 0 0 0 0 -1.4169 2.2605 0.4054 N 0 0 0 0 0 0 -2.5686 1.6701 -0.0072 N 0 0 0 0 0 0 -3.7504 2.2905 -0.1301 C 0 0 0 0 0 0 -3.9246 3.4927 0.0640 O 0 0 0 0 0 0 -4.8744 1.4071 -0.5894 C 0 0 0 0 0 0 -5.0047 0.0857 -0.1049 C 0 0 0 0 0 0 -6.0806 -0.7174 -0.5244 C 0 0 0 0 0 0 -7.0340 -0.2079 -1.4255 C 0 0 0 0 0 0 -6.9236 1.1119 -1.9246 C 0 0 0 0 0 0 -5.8410 1.9134 -1.4849 C 0 0 0 0 0 0 -7.9168 1.6176 -2.8240 N 0 0 0 0 0 0 -9.2729 1.0774 -2.8595 C 0 0 0 0 0 0 -10.0874 2.0525 -3.7164 C 0 0 0 0 0 0 -9.0469 2.8319 -4.5187 C 0 0 0 0 0 0 -7.7482 2.5492 -3.7837 C 0 0 0 0 0 0 -6.7023 3.1148 -4.0964 O 0 0 0 0 0 0 1.7900 0.1933 -0.8118 O 0 0 0 0 0 0 -2.1780 -4.6401 0.6634 H 0 0 0 0 0 0 -1.2006 -4.6385 2.1517 H 0 0 0 0 0 0 -2.9577 -4.6553 2.2406 H 0 0 0 0 0 0 0.0029 -3.8211 0.2801 H 0 0 0 0 0 0 1.7010 -2.4357 -0.7898 H 0 0 0 0 0 0 -2.0114 -0.2846 1.7035 H 0 0 0 0 0 0 0.5801 2.0846 0.7629 H 0 0 0 0 0 0 -2.5058 0.6939 -0.2486 H 0 0 0 0 0 0 -4.2960 -0.3162 0.6050 H 0 0 0 0 0 0 -6.1794 -1.7253 -0.1480 H 0 0 0 0 0 0 -7.8466 -0.8507 -1.7286 H 0 0 0 0 0 0 -5.7377 2.9363 -1.8214 H 0 0 0 0 0 0 -9.2547 0.0907 -3.3244 H 0 0 0 0 0 0 -9.6905 0.9778 -1.8565 H 0 0 0 0 0 0 -10.8037 1.5361 -4.3564 H 0 0 0 0 0 0 -10.6470 2.7366 -3.0766 H 0 0 0 0 0 0 -8.9641 2.4605 -5.5403 H 0 0 0 0 0 0 -9.2575 3.9011 -4.5493 H 0 0 0 0 0 0 2.4413 -0.3155 -1.2696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 M END > ZINC03969945 > 50.2754 > 6.72515e-05 > 1 > ZINC03969945-1768 $$$$ ZINC03969946 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 5.6576 1.9490 -2.5241 C 0 0 0 0 0 0 4.4198 1.3152 -2.2353 O 0 0 0 0 0 0 3.4836 2.0144 -1.5074 C 0 0 0 0 0 0 3.6369 3.3576 -1.0899 C 0 0 0 0 0 0 2.6177 3.9925 -0.3564 C 0 0 0 0 0 0 1.4410 3.2959 -0.0166 C 0 0 0 0 0 0 1.2818 1.9426 -0.4064 C 0 0 0 0 0 0 2.3020 1.3285 -1.1697 C 0 0 0 0 0 0 0.0522 1.1962 -0.0518 C 0 0 0 0 0 0 -0.0109 -0.0119 0.4000 N 0 0 0 0 0 0 1.1307 -0.6765 0.7141 N 0 0 0 0 0 0 1.1916 -1.9441 1.1452 C 0 0 0 0 0 0 0.2156 -2.6860 1.2519 O 0 0 0 0 0 0 2.5818 -2.4497 1.4096 C 0 0 0 0 0 0 3.5852 -1.5996 1.9272 C 0 0 0 0 0 0 4.8834 -2.0895 2.1670 C 0 0 0 0 0 0 5.2114 -3.4422 1.9013 C 0 0 0 0 0 0 4.1915 -4.2943 1.4123 C 0 0 0 0 0 0 2.8935 -3.8038 1.1716 C 0 0 0 0 0 0 6.5232 -3.9696 2.1456 N 0 0 0 0 0 0 6.7579 -5.4022 2.3117 C 0 0 0 0 0 0 8.1973 -5.5379 2.8182 C 0 0 0 0 0 0 8.8631 -4.2109 2.4625 C 0 0 0 0 0 0 7.6895 -3.2918 2.1715 C 0 0 0 0 0 0 7.8593 -2.0889 1.9773 O 0 0 0 0 0 0 0.4741 3.9465 0.6983 O 0 0 0 0 0 0 6.2977 1.2555 -3.0694 H 0 0 0 0 0 0 5.5173 2.8302 -3.1514 H 0 0 0 0 0 0 6.1831 2.2335 -1.6114 H 0 0 0 0 0 0 4.5232 3.9257 -1.3278 H 0 0 0 0 0 0 2.7529 5.0213 -0.0573 H 0 0 0 0 0 0 2.1808 0.3121 -1.5165 H 0 0 0 0 0 0 -0.8892 1.7331 -0.1741 H 0 0 0 0 0 0 1.9887 -0.1587 0.6072 H 0 0 0 0 0 0 3.3701 -0.5665 2.1584 H 0 0 0 0 0 0 5.6147 -1.4063 2.5731 H 0 0 0 0 0 0 4.3844 -5.3358 1.2041 H 0 0 0 0 0 0 2.1289 -4.4700 0.7959 H 0 0 0 0 0 0 6.0457 -5.8472 3.0082 H 0 0 0 0 0 0 6.6488 -5.8975 1.3456 H 0 0 0 0 0 0 8.2029 -5.6753 3.9006 H 0 0 0 0 0 0 8.7093 -6.3918 2.3731 H 0 0 0 0 0 0 9.4785 -3.8215 3.2737 H 0 0 0 0 0 0 9.4769 -4.2963 1.5656 H 0 0 0 0 0 0 0.6859 4.8402 0.9199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 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 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 M END > ZINC03969946 > 50.6393 > 6.54215e-05 > 1 > ZINC03969946-1769 $$$$ ZINC03970103 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0464 -1.1542 -3.9954 C 0 0 0 0 0 0 -0.8077 0.2365 -4.1467 O 0 0 0 0 0 0 0.4338 0.7326 -3.8053 C 0 0 0 0 0 0 1.4865 -0.0693 -3.3010 C 0 0 0 0 0 0 2.7287 0.5032 -2.9723 C 0 0 0 0 0 0 2.9503 1.8858 -3.1382 C 0 0 0 0 0 0 1.8987 2.6838 -3.6420 C 0 0 0 0 0 0 0.6422 2.1199 -3.9774 C 0 0 0 0 0 0 -0.4164 2.8546 -4.4722 O 0 0 0 0 0 0 -0.2364 4.2474 -4.6769 C 0 0 0 0 0 0 4.2539 2.4729 -2.7884 C 0 0 0 0 0 0 5.4007 1.8155 -2.2455 C 0 0 0 0 0 0 6.3137 2.8194 -2.1110 C 0 0 0 0 0 0 5.7432 3.9852 -2.5616 N 0 0 0 0 0 0 6.1902 4.8871 -2.6444 H 0 0 0 0 0 0 4.4766 3.7774 -2.9721 N 0 0 0 0 0 0 7.6820 2.6557 -1.5719 C 0 0 0 0 0 0 8.2043 1.5438 -1.5091 O 0 0 0 0 0 0 8.2656 3.7733 -1.1121 N 0 0 0 0 0 0 9.5198 3.8292 -0.5905 N 0 0 0 0 0 0 9.9620 4.9424 -0.1136 C 0 0 0 0 0 0 9.1848 6.1922 0.0060 C 0 0 0 0 0 0 7.9740 6.1961 0.7372 C 0 0 0 0 0 0 7.2186 7.3771 0.8677 C 0 0 0 0 0 0 7.6734 8.5685 0.2737 C 0 0 0 0 0 0 8.8824 8.5775 -0.4468 C 0 0 0 0 0 0 9.6411 7.3986 -0.5841 C 0 0 0 0 0 0 10.7977 7.4613 -1.3114 O 0 0 0 0 0 0 -2.0651 -1.3792 -4.3110 H 0 0 0 0 0 0 -0.3715 -1.7446 -4.6164 H 0 0 0 0 0 0 -0.9481 -1.4647 -2.9544 H 0 0 0 0 0 0 1.3671 -1.1314 -3.1562 H 0 0 0 0 0 0 3.5129 -0.1330 -2.5911 H 0 0 0 0 0 0 2.0787 3.7399 -3.7650 H 0 0 0 0 0 0 -1.1564 4.6728 -5.0774 H 0 0 0 0 0 0 -0.0155 4.7627 -3.7412 H 0 0 0 0 0 0 0.5587 4.4454 -5.3971 H 0 0 0 0 0 0 5.5426 0.7766 -1.9886 H 0 0 0 0 0 0 7.7527 4.6396 -1.1106 H 0 0 0 0 0 0 10.9988 4.9741 0.2238 H 0 0 0 0 0 0 7.6255 5.2908 1.2155 H 0 0 0 0 0 0 6.2958 7.3722 1.4312 H 0 0 0 0 0 0 7.0996 9.4790 0.3748 H 0 0 0 0 0 0 9.2302 9.4952 -0.8997 H 0 0 0 0 0 0 11.2334 6.6322 -1.4412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC03970103 > 38.8299 > 9.50078e-05 > 1 > ZINC03970103-1770 $$$$ ZINC03970212 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -5.9454 11.0209 3.0563 C 0 0 0 0 0 0 -4.7697 10.1037 3.0405 C 0 0 0 0 0 0 -3.4882 10.3670 3.4535 C 0 0 0 0 0 0 -2.6105 9.2536 3.2970 C 0 0 0 0 0 0 -3.2306 8.1523 2.7663 C 0 0 0 0 0 0 -4.9173 8.4678 2.4483 S 0 0 0 0 0 0 -2.6679 6.8421 2.4639 C 0 0 0 0 0 0 -3.3240 5.6938 1.9260 C 0 0 0 0 0 0 -2.3249 4.7696 1.8463 C 0 0 0 0 0 0 -1.1695 5.3385 2.3259 N 0 0 0 0 0 0 -0.2815 4.8759 2.4581 H 0 0 0 0 0 0 -1.3738 6.6176 2.6997 N 0 0 0 0 0 0 -2.4758 3.3916 1.3309 C 0 0 0 0 0 0 -3.5772 2.8444 1.3008 O 0 0 0 0 0 0 -1.3570 2.8370 0.8406 N 0 0 0 0 0 0 -1.2660 1.5704 0.3598 N 0 0 0 0 0 0 -0.1825 1.1817 -0.2249 C 0 0 0 0 0 0 0.9673 2.0360 -0.5986 C 0 0 0 0 0 0 0.7644 3.2748 -1.2498 C 0 0 0 0 0 0 1.8593 4.0813 -1.6115 C 0 0 0 0 0 0 3.1722 3.6542 -1.3392 C 0 0 0 0 0 0 3.3988 2.4073 -0.7080 C 0 0 0 0 0 0 2.2944 1.6080 -0.3482 C 0 0 0 0 0 0 2.5657 0.4163 0.2585 O 0 0 0 0 0 0 4.6469 1.9004 -0.4081 O 0 0 0 0 0 0 5.7852 2.6700 -0.7691 C 0 0 0 0 0 0 -6.7436 10.6142 3.6775 H 0 0 0 0 0 0 -5.6773 12.0008 3.4520 H 0 0 0 0 0 0 -6.3395 11.1607 2.0496 H 0 0 0 0 0 0 -3.1501 11.3093 3.8597 H 0 0 0 0 0 0 -1.5667 9.2868 3.5728 H 0 0 0 0 0 0 -4.3576 5.5645 1.6403 H 0 0 0 0 0 0 -0.5107 3.3796 0.7958 H 0 0 0 0 0 0 -0.0940 0.1212 -0.4643 H 0 0 0 0 0 0 -0.2364 3.6050 -1.4927 H 0 0 0 0 0 0 1.6919 5.0265 -2.1088 H 0 0 0 0 0 0 3.9880 4.2971 -1.6330 H 0 0 0 0 0 0 3.5071 0.3199 0.3272 H 0 0 0 0 0 0 6.6891 2.1366 -0.4746 H 0 0 0 0 0 0 5.8340 2.8291 -1.8473 H 0 0 0 0 0 0 5.7924 3.6349 -0.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03970212 > 28.5543 > 0.000119218 > 1 > ZINC03970212-1771 $$$$ ZINC03970212 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.1130 10.9919 3.4450 C 0 0 0 0 0 0 -4.9212 10.1163 3.2520 C 0 0 0 0 0 0 -3.6219 10.3681 3.6100 C 0 0 0 0 0 0 -2.7332 9.3049 3.2731 C 0 0 0 0 0 0 -3.3636 8.2479 2.6672 C 0 0 0 0 0 0 -5.0724 8.5544 2.4897 S 0 0 0 0 0 0 -2.7777 7.0197 2.1783 C 0 0 0 0 0 0 -3.3220 5.7750 2.0382 C 0 0 0 0 0 0 -2.2654 4.9833 1.5002 C 0 0 0 0 0 0 -1.1504 5.6891 1.3072 N 0 0 0 0 0 0 -0.8296 7.7009 1.6869 H 0 0 0 0 0 0 -1.4809 6.9288 1.7250 N 0 0 0 0 0 0 -2.4680 3.5239 1.2014 C 0 0 0 0 0 0 -3.5541 2.9652 1.3645 O 0 0 0 0 0 0 -1.3592 2.9298 0.7467 N 0 0 0 0 0 0 -1.2504 1.6270 0.3774 N 0 0 0 0 0 0 -0.1477 1.1905 -0.1334 C 0 0 0 0 0 0 1.0328 1.9962 -0.5250 C 0 0 0 0 0 0 0.8856 3.2262 -1.2080 C 0 0 0 0 0 0 2.0139 3.9780 -1.5840 C 0 0 0 0 0 0 3.3071 3.5044 -1.2964 C 0 0 0 0 0 0 3.4795 2.2643 -0.6357 C 0 0 0 0 0 0 2.3417 1.5197 -0.2624 C 0 0 0 0 0 0 2.5663 0.3288 0.3659 O 0 0 0 0 0 0 4.7050 1.7122 -0.3213 O 0 0 0 0 0 0 5.8745 2.4338 -0.6808 C 0 0 0 0 0 0 -6.8581 10.4974 4.0686 H 0 0 0 0 0 0 -5.8408 11.9310 3.9271 H 0 0 0 0 0 0 -6.5783 11.2276 2.4876 H 0 0 0 0 0 0 -3.2803 11.2695 4.0983 H 0 0 0 0 0 0 -1.6772 9.3509 3.4936 H 0 0 0 0 0 0 -4.3252 5.4577 2.2833 H 0 0 0 0 0 0 -0.5345 3.5101 0.6742 H 0 0 0 0 0 0 -0.0645 0.1140 -0.2874 H 0 0 0 0 0 0 -0.0977 3.5967 -1.4619 H 0 0 0 0 0 0 1.8853 4.9186 -2.1005 H 0 0 0 0 0 0 4.1493 4.1067 -1.6004 H 0 0 0 0 0 0 3.5031 0.2113 0.4549 H 0 0 0 0 0 0 6.7548 1.8727 -0.3671 H 0 0 0 0 0 0 5.9411 2.5734 -1.7607 H 0 0 0 0 0 0 5.9110 3.4060 -0.1873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 32 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 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 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03970212 > 35.6074 > 0.000168182 > 1 > ZINC03970212-1772 $$$$ ZINC03970301 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -4.0317 -1.0304 -0.5873 C 0 0 0 0 0 0 -5.0649 -0.0831 -0.8128 O 0 0 0 0 0 0 -4.8630 1.2208 -0.4115 C 0 0 0 0 0 0 -3.7016 1.6581 0.2717 C 0 0 0 0 0 0 -3.5596 3.0055 0.6473 C 0 0 0 0 0 0 -4.5672 3.9421 0.3360 C 0 0 0 0 0 0 -5.7334 3.5063 -0.3238 C 0 0 0 0 0 0 -5.8886 2.1497 -0.7053 C 0 0 0 0 0 0 -6.9996 1.6653 -1.3645 O 0 0 0 0 0 0 -8.0540 2.5637 -1.6742 C 0 0 0 0 0 0 -4.4333 5.3640 0.7048 C 0 0 0 0 0 0 -3.4141 6.1131 0.4533 N 0 0 0 0 0 0 -2.4010 5.6308 -0.3128 N 0 0 0 0 0 0 -1.2566 6.2827 -0.5798 C 0 0 0 0 0 0 -1.0279 7.4125 -0.1509 O 0 0 0 0 0 0 -0.3473 5.4906 -1.4094 C 0 0 0 0 0 0 -0.1891 4.1662 -1.1629 C 0 0 0 0 0 0 0.7409 3.3379 -1.9181 C 0 0 0 0 0 0 0.8738 2.1324 -1.7406 O 0 0 0 0 0 0 1.4632 3.9761 -2.8532 N 0 0 0 0 0 0 2.1158 3.4120 -3.3732 H 0 0 0 0 0 0 1.3608 5.3505 -3.1782 C 0 0 0 0 0 0 0.4433 6.1661 -2.4748 C 0 0 0 0 0 0 0.3280 7.5281 -2.8508 C 0 0 0 0 0 0 1.1275 8.0585 -3.8821 C 0 0 0 0 0 0 2.0469 7.2369 -4.5595 C 0 0 0 0 0 0 2.1622 5.8793 -4.2100 C 0 0 0 0 0 0 -3.8395 -1.1645 0.4780 H 0 0 0 0 0 0 -4.3368 -1.9961 -0.9901 H 0 0 0 0 0 0 -3.1075 -0.7416 -1.0898 H 0 0 0 0 0 0 -2.9050 0.9754 0.5251 H 0 0 0 0 0 0 -2.6749 3.3158 1.1860 H 0 0 0 0 0 0 -6.4982 4.2356 -0.5427 H 0 0 0 0 0 0 -8.8486 2.0206 -2.1857 H 0 0 0 0 0 0 -8.4832 3.0018 -0.7722 H 0 0 0 0 0 0 -7.7179 3.3591 -2.3407 H 0 0 0 0 0 0 -5.2762 5.8181 1.2273 H 0 0 0 0 0 0 -2.5487 4.7155 -0.7099 H 0 0 0 0 0 0 -0.7249 3.6810 -0.3612 H 0 0 0 0 0 0 -0.3677 8.1922 -2.3598 H 0 0 0 0 0 0 1.0330 9.1008 -4.1516 H 0 0 0 0 0 0 2.6590 7.6474 -5.3496 H 0 0 0 0 0 0 2.8635 5.2525 -4.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03970301 > 15.3095 > 5.73475e-05 > 1 > ZINC03970301-1773 $$$$ ZINC03970301 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.3245 -8.7884 0.2604 C 0 0 0 0 0 0 -0.9843 -9.2216 0.4379 O 0 0 0 0 0 0 0.0380 -8.3595 0.1007 C 0 0 0 0 0 0 -0.1741 -7.0713 -0.4496 C 0 0 0 0 0 0 0.9165 -6.2425 -0.7672 C 0 0 0 0 0 0 2.2366 -6.6796 -0.5302 C 0 0 0 0 0 0 2.4513 -7.9680 -0.0016 C 0 0 0 0 0 0 1.3595 -8.8126 0.3214 C 0 0 0 0 0 0 1.5051 -10.0778 0.8524 O 0 0 0 0 0 0 2.8147 -10.5691 1.0941 C 0 0 0 0 0 0 3.3977 -5.8268 -0.8476 C 0 0 0 0 0 0 3.5486 -4.5956 -0.4945 N 0 0 0 0 0 0 2.6445 -4.0203 0.3412 N 0 0 0 0 0 0 2.6452 -2.7322 0.7110 C 0 0 0 0 0 0 3.4824 -1.9092 0.3444 O 0 0 0 0 0 0 1.5195 -2.3724 1.6385 C 0 0 0 0 0 0 0.2196 -2.8190 1.3176 C 0 0 0 0 0 0 -0.8402 -2.4857 2.1605 C 0 0 0 0 0 0 -0.6935 -1.7630 3.2738 N 0 0 0 0 0 0 0.5378 -1.3179 3.6048 C 0 0 0 0 0 0 1.6915 -1.5951 2.8195 C 0 0 0 0 0 0 2.9532 -1.1052 3.2467 C 0 0 0 0 0 0 3.0697 -0.3473 4.4261 C 0 0 0 0 0 0 1.9297 -0.0707 5.1974 C 0 0 0 0 0 0 0.6778 -0.5580 4.7828 C 0 0 0 0 0 0 -2.0864 -2.9138 1.8524 O 0 0 0 0 0 0 -2.5389 -7.8988 0.8542 H 0 0 0 0 0 0 -2.5426 -8.5863 -0.7890 H 0 0 0 0 0 0 -3.0022 -9.5754 0.5911 H 0 0 0 0 0 0 -1.1674 -6.6969 -0.6437 H 0 0 0 0 0 0 0.7339 -5.2715 -1.2061 H 0 0 0 0 0 0 3.4686 -8.2892 0.1616 H 0 0 0 0 0 0 3.3935 -10.6336 0.1718 H 0 0 0 0 0 0 3.3474 -9.9478 1.8153 H 0 0 0 0 0 0 2.7489 -11.5738 1.5115 H 0 0 0 0 0 0 4.2005 -6.2866 -1.4253 H 0 0 0 0 0 0 1.9239 -4.6228 0.7095 H 0 0 0 0 0 0 0.0200 -3.3826 0.4181 H 0 0 0 0 0 0 3.8542 -1.2929 2.6814 H 0 0 0 0 0 0 4.0375 0.0245 4.7359 H 0 0 0 0 0 0 2.0145 0.5126 6.1033 H 0 0 0 0 0 0 -0.2007 -0.3501 5.3732 H 0 0 0 0 0 0 -2.6874 -2.5815 2.5012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 38 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 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 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03970301 > -29.1909 > 0.000105193 > 1 > ZINC03970301-1774 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0607 3.5231 -0.3184 C 0 0 0 0 0 0 7.1103 4.1472 0.3797 C 0 0 0 0 0 0 6.9230 5.4289 0.9298 C 0 0 0 0 0 0 5.6870 6.0910 0.7947 C 0 0 0 0 0 0 4.6211 5.4655 0.0978 C 0 0 0 0 0 0 4.8255 4.1828 -0.4637 C 0 0 0 0 0 0 3.3212 6.1488 -0.0729 C 0 0 0 0 0 0 2.1647 5.6588 0.2201 N 0 0 0 0 0 0 2.0857 4.4370 0.8088 N 0 0 0 0 0 0 0.9474 3.8068 1.1388 C 0 0 0 0 0 0 -0.1830 4.2720 0.9812 O 0 0 0 0 0 0 1.1369 2.4347 1.7375 C 0 0 0 0 0 0 -0.0193 1.7398 2.1196 N 0 0 0 0 0 0 -0.9051 2.1999 1.9755 H 0 0 0 0 0 0 -0.0110 0.5118 2.6605 C 0 0 0 0 0 0 -1.0454 -0.0649 2.9877 O 0 0 0 0 0 0 1.3535 -0.0697 2.8209 C 0 0 0 0 0 0 1.7446 -1.3392 3.3519 C 0 0 0 0 0 0 3.1089 -1.4950 3.3370 C 0 0 0 0 0 0 3.9258 -0.0996 2.6803 S 0 0 0 0 0 0 2.4074 0.7105 2.4122 C 0 0 0 0 0 0 2.3574 1.9740 1.8601 N 0 0 0 0 0 0 3.8465 -2.6983 3.8234 C 0 0 0 0 0 0 2.9560 -3.5890 4.7084 C 0 0 0 0 0 0 1.5455 -3.7541 4.1079 C 0 0 0 0 0 0 0.8287 -2.4025 3.9000 C 0 0 0 0 0 0 5.5561 7.3265 1.3670 O 0 0 0 0 0 0 6.2051 2.5415 -0.7478 H 0 0 0 0 0 0 8.0612 3.6460 0.4917 H 0 0 0 0 0 0 7.7316 5.9063 1.4648 H 0 0 0 0 0 0 4.0345 3.7003 -1.0207 H 0 0 0 0 0 0 3.3521 7.1629 -0.4729 H 0 0 0 0 0 0 2.9575 3.9583 1.0010 H 0 0 0 0 0 0 4.1905 -3.2707 2.9613 H 0 0 0 0 0 0 4.7401 -2.3985 4.3720 H 0 0 0 0 0 0 3.4291 -4.5589 4.8647 H 0 0 0 0 0 0 2.8606 -3.1300 5.6934 H 0 0 0 0 0 0 1.6428 -4.2506 3.1415 H 0 0 0 0 0 0 0.9339 -4.4105 4.7276 H 0 0 0 0 0 0 0.4229 -2.0637 4.8538 H 0 0 0 0 0 0 -0.0309 -2.5477 3.2446 H 0 0 0 0 0 0 4.6720 7.6611 1.3800 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > 11.5421 > 5.97104e-05 > 1 > ZINC03970340-1775 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 6.0105 3.4203 -0.1747 C 0 0 0 0 0 0 7.0460 4.0178 0.5666 C 0 0 0 0 0 0 6.8715 5.3073 1.1025 C 0 0 0 0 0 0 5.6624 6.0039 0.9096 C 0 0 0 0 0 0 4.6109 5.4063 0.1677 C 0 0 0 0 0 0 4.8029 4.1148 -0.3780 C 0 0 0 0 0 0 3.3417 6.1282 -0.0663 C 0 0 0 0 0 0 2.1576 5.6734 0.1662 N 0 0 0 0 0 0 2.0134 4.4527 0.7487 N 0 0 0 0 0 0 0.8563 3.8261 1.0076 C 0 0 0 0 0 0 -0.2574 4.3062 0.7861 O 0 0 0 0 0 0 1.0442 2.4340 1.6305 C 0 0 0 0 0 0 -0.0438 1.8233 2.1041 N 0 0 0 0 0 0 -0.8561 -0.8061 3.5524 H 0 0 0 0 0 0 0.0545 0.6120 2.6690 C 0 0 0 0 0 0 -1.0703 0.0171 3.1482 O 0 0 0 0 0 0 1.3094 -0.0306 2.7719 C 0 0 0 0 0 0 1.7490 -1.3096 3.3093 C 0 0 0 0 0 0 3.1125 -1.4540 3.1765 C 0 0 0 0 0 0 3.9156 -0.1079 2.4211 S 0 0 0 0 0 0 2.3888 0.7348 2.2410 C 0 0 0 0 0 0 2.3013 1.9649 1.6670 N 0 0 0 0 0 0 3.8882 -2.6476 3.6316 C 0 0 0 0 0 0 3.0855 -3.5115 4.6188 C 0 0 0 0 0 0 1.6342 -3.7052 4.1417 C 0 0 0 0 0 0 0.8918 -2.3660 3.9589 C 0 0 0 0 0 0 5.5419 7.2454 1.4710 O 0 0 0 0 0 0 6.1444 2.4328 -0.5933 H 0 0 0 0 0 0 7.9762 3.4904 0.7226 H 0 0 0 0 0 0 7.6687 5.7645 1.6711 H 0 0 0 0 0 0 4.0230 3.6517 -0.9663 H 0 0 0 0 0 0 3.4228 7.1414 -0.4615 H 0 0 0 0 0 0 2.8486 3.9316 0.9864 H 0 0 0 0 0 0 4.1540 -3.2464 2.7597 H 0 0 0 0 0 0 4.8284 -2.3365 4.0887 H 0 0 0 0 0 0 3.5787 -4.4729 4.7661 H 0 0 0 0 0 0 3.0691 -3.0202 5.5927 H 0 0 0 0 0 0 1.6570 -4.2298 3.1853 H 0 0 0 0 0 0 1.0838 -4.3497 4.8282 H 0 0 0 0 0 0 0.5661 -2.0116 4.9382 H 0 0 0 0 0 0 -0.0134 -2.5454 3.3778 H 0 0 0 0 0 0 4.6656 7.6003 1.4492 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > -0.0526535 > 9.86185e-05 > 1 > ZINC03970340-1776 $$$$ ZINC03970340 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 5.6446 3.3814 -0.8495 C 0 0 0 0 0 0 6.8307 3.7017 -0.1640 C 0 0 0 0 0 0 6.8873 4.8550 0.6409 C 0 0 0 0 0 0 5.7614 5.6915 0.7709 C 0 0 0 0 0 0 4.5608 5.3711 0.0873 C 0 0 0 0 0 0 4.5170 4.2153 -0.7268 C 0 0 0 0 0 0 3.3648 6.2296 0.2020 C 0 0 0 0 0 0 2.2047 5.8412 0.6082 N 0 0 0 0 0 0 2.0425 4.5622 1.0382 N 0 0 0 0 0 0 0.8745 4.0156 1.4123 C 0 0 0 0 0 0 -0.2062 4.6007 1.3694 O 0 0 0 0 0 0 1.0080 2.5874 1.8990 C 0 0 0 0 0 0 0.0192 1.7590 1.7107 N 0 0 0 0 0 0 2.8495 2.9947 2.8377 H 0 0 0 0 0 0 0.1530 0.4310 2.1495 C 0 0 0 0 0 0 -0.7457 -0.3965 2.0092 O 0 0 0 0 0 0 1.4526 0.0250 2.8093 C 0 0 0 0 0 0 1.8630 -1.2434 3.3364 C 0 0 0 0 0 0 3.1273 -1.1870 3.8797 C 0 0 0 0 0 0 3.8371 0.4057 3.7618 S 0 0 0 0 0 0 2.4102 0.9859 2.9627 C 0 0 0 0 0 0 2.2172 2.2764 2.5169 N 0 0 0 0 0 0 3.8442 -2.3308 4.5181 C 0 0 0 0 0 0 2.8808 -3.4773 4.8716 C 0 0 0 0 0 0 1.8887 -3.7542 3.7250 C 0 0 0 0 0 0 1.0497 -2.5123 3.3549 C 0 0 0 0 0 0 5.8656 6.7867 1.5832 O 0 0 0 0 0 0 5.6025 2.5010 -1.4757 H 0 0 0 0 0 0 7.7005 3.0671 -0.2585 H 0 0 0 0 0 0 7.8006 5.0993 1.1648 H 0 0 0 0 0 0 3.6152 3.9695 -1.2712 H 0 0 0 0 0 0 3.4831 7.2790 -0.0703 H 0 0 0 0 0 0 2.8580 3.9702 1.0058 H 0 0 0 0 0 0 4.6061 -2.6966 3.8288 H 0 0 0 0 0 0 4.3716 -1.9965 5.4122 H 0 0 0 0 0 0 3.4419 -4.3768 5.1269 H 0 0 0 0 0 0 2.3132 -3.2048 5.7626 H 0 0 0 0 0 0 2.4592 -4.0654 2.8489 H 0 0 0 0 0 0 1.2322 -4.5888 3.9730 H 0 0 0 0 0 0 0.2387 -2.4035 4.0760 H 0 0 0 0 0 0 0.5721 -2.6801 2.3890 H 0 0 0 0 0 0 5.0668 7.2831 1.6836 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 2 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03970340 > 29.7268 > 0.000121714 > 1 > ZINC03970340-1777 $$$$ ZINC03970589 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.3265 9.5468 -4.2626 C 0 0 0 0 0 0 -4.1621 10.1448 -4.7804 C 0 0 0 0 0 0 -3.0618 9.3461 -5.1482 C 0 0 0 0 0 0 -3.1141 7.9447 -4.9991 C 0 0 0 0 0 0 -4.2891 7.3497 -4.4825 C 0 0 0 0 0 0 -5.3893 8.1484 -4.1149 C 0 0 0 0 0 0 -2.0380 7.2156 -5.3651 N 0 0 0 0 0 0 -1.9184 5.8260 -5.3096 C 0 0 0 0 0 0 -1.6481 5.1268 -4.0464 C 0 0 0 0 0 0 -1.6174 3.7793 -4.0424 C 0 0 0 0 0 0 -1.7692 3.0526 -5.2243 N 0 0 0 0 0 0 -1.7266 2.0450 -5.1815 H 0 0 0 0 0 0 -1.9643 3.6096 -6.4356 C 0 0 0 0 0 0 -2.0628 2.8861 -7.4223 O 0 0 0 0 0 0 -2.0472 5.0785 -6.4431 C 0 0 0 0 0 0 -2.2948 5.6609 -7.7256 C 0 0 0 0 0 0 -2.4716 6.2105 -8.7323 N 0 0 0 0 0 0 -1.5012 5.8535 -2.7833 C 0 0 0 0 0 0 -0.6221 5.6808 -1.8539 N 0 0 0 0 0 0 0.4024 4.8107 -2.0536 N 0 0 0 0 0 0 1.3484 4.5386 -1.0648 C 0 0 0 0 0 0 1.3324 5.0788 0.1709 C 0 0 0 0 0 0 2.3743 4.7867 1.2374 C 0 0 0 0 0 0 3.2681 3.5858 0.8792 C 0 0 0 0 0 0 3.6714 3.6124 -0.6016 C 0 0 0 0 0 0 2.4327 3.5707 -1.5139 C 0 0 0 0 0 0 -6.1716 10.1598 -3.9823 H 0 0 0 0 0 0 -4.1125 11.2177 -4.8972 H 0 0 0 0 0 0 -2.1766 9.8236 -5.5425 H 0 0 0 0 0 0 -4.3633 6.2785 -4.3669 H 0 0 0 0 0 0 -6.2836 7.6865 -3.7227 H 0 0 0 0 0 0 -1.4297 7.7011 -6.0138 H 0 0 0 0 0 0 -1.4760 3.1682 -3.1602 H 0 0 0 0 0 0 -2.2169 6.6684 -2.6767 H 0 0 0 0 0 0 0.4715 4.4007 -2.9807 H 0 0 0 0 0 0 0.5592 5.7812 0.4472 H 0 0 0 0 0 0 2.9824 5.6833 1.3615 H 0 0 0 0 0 0 1.8743 4.6090 2.1899 H 0 0 0 0 0 0 2.7318 2.6587 1.0872 H 0 0 0 0 0 0 4.1535 3.5771 1.5161 H 0 0 0 0 0 0 4.3315 2.7750 -0.8303 H 0 0 0 0 0 0 4.2422 4.5200 -0.8031 H 0 0 0 0 0 0 2.7222 3.7719 -2.5462 H 0 0 0 0 0 0 2.0082 2.5662 -1.4930 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 2 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 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03970589 > 70.4145 > 6.07094e-05 > 1 > ZINC03970589-1778 $$$$ ZINC03971030 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.1336 -0.0988 0.7676 C 0 0 0 0 0 0 4.6394 0.2207 0.8351 C 0 0 0 0 0 0 4.4872 1.5305 1.3623 O 0 0 0 0 0 0 3.2099 2.0319 1.5085 C 0 0 0 0 0 0 2.0243 1.3305 1.1759 C 0 0 0 0 0 0 0.7591 1.9333 1.3493 C 0 0 0 0 0 0 0.6787 3.2381 1.8884 C 0 0 0 0 0 0 1.8510 3.9411 2.2203 C 0 0 0 0 0 0 3.1050 3.3370 2.0258 C 0 0 0 0 0 0 4.2460 4.0064 2.3398 O 0 0 0 0 0 0 -0.4516 1.1719 0.9839 C 0 0 0 0 0 0 -1.4371 1.6083 0.2752 N 0 0 0 0 0 0 -1.3643 2.8420 -0.2878 N 0 0 0 0 0 0 -2.3305 3.4232 -1.0160 C 0 0 0 0 0 0 -3.4126 2.9019 -1.2913 O 0 0 0 0 0 0 -2.0030 4.8145 -1.4970 C 0 0 0 0 0 0 -2.9566 5.4713 -2.2721 N 0 0 0 0 0 0 -3.8145 4.9797 -2.4711 H 0 0 0 0 0 0 -2.7943 6.7064 -2.7582 C 0 0 0 0 0 0 -3.6499 7.2655 -3.4404 O 0 0 0 0 0 0 -1.4892 7.3628 -2.4094 C 0 0 0 0 0 0 -1.1777 8.6658 -2.8508 C 0 0 0 0 0 0 0.0565 9.2484 -2.5027 C 0 0 0 0 0 0 0.9768 8.5294 -1.7151 C 0 0 0 0 0 0 0.6670 7.2279 -1.2737 C 0 0 0 0 0 0 -0.5657 6.6360 -1.6169 C 0 0 0 0 0 0 -0.8538 5.3377 -1.1653 N 0 0 0 0 0 0 6.6566 0.6105 0.1258 H 0 0 0 0 0 0 6.5882 -0.0542 1.7575 H 0 0 0 0 0 0 6.3013 -1.0988 0.3672 H 0 0 0 0 0 0 4.1371 -0.5083 1.4730 H 0 0 0 0 0 0 4.2059 0.1587 -0.1644 H 0 0 0 0 0 0 2.0658 0.3299 0.7733 H 0 0 0 0 0 0 -0.2815 3.7042 2.0603 H 0 0 0 0 0 0 1.7910 4.9397 2.6287 H 0 0 0 0 0 0 4.9882 3.4473 2.1512 H 0 0 0 0 0 0 -0.5060 0.1412 1.3367 H 0 0 0 0 0 0 -0.5111 3.3661 -0.1391 H 0 0 0 0 0 0 -1.8857 9.2159 -3.4551 H 0 0 0 0 0 0 0.2964 10.2466 -2.8401 H 0 0 0 0 0 0 1.9233 8.9768 -1.4483 H 0 0 0 0 0 0 1.3812 6.6861 -0.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC03971030 > -11.623 > 6.45522e-05 > 1 > ZINC03971030-1779 $$$$ ZINC03971030 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.1219 0.1466 0.6728 C 0 0 0 0 0 0 4.6159 0.4016 0.7509 C 0 0 0 0 0 0 4.4113 1.7143 1.2527 O 0 0 0 0 0 0 3.1143 2.1610 1.4029 C 0 0 0 0 0 0 1.9579 1.4001 1.0989 C 0 0 0 0 0 0 0.6689 1.9504 1.2714 C 0 0 0 0 0 0 0.5367 3.2615 1.7848 C 0 0 0 0 0 0 1.6793 4.0234 2.0885 C 0 0 0 0 0 0 2.9567 3.4720 1.8915 C 0 0 0 0 0 0 4.0702 4.1998 2.1731 O 0 0 0 0 0 0 -0.5114 1.1321 0.9257 C 0 0 0 0 0 0 -1.5148 1.5154 0.2115 N 0 0 0 0 0 0 -1.4831 2.7444 -0.3697 N 0 0 0 0 0 0 -2.4510 3.3320 -1.0844 C 0 0 0 0 0 0 -3.5303 2.8093 -1.3702 O 0 0 0 0 0 0 -2.0687 4.7524 -1.5202 C 0 0 0 0 0 0 -2.9073 5.4206 -2.3069 N 0 0 0 0 0 0 -3.1577 8.1959 -3.6795 H 0 0 0 0 0 0 -2.5701 6.6540 -2.6850 C 0 0 0 0 0 0 -3.4453 7.3225 -3.4871 O 0 0 0 0 0 0 -1.3620 7.2463 -2.2742 C 0 0 0 0 0 0 -0.9651 8.5503 -2.6528 C 0 0 0 0 0 0 0.2628 9.0672 -2.1964 C 0 0 0 0 0 0 1.0900 8.2870 -1.3678 C 0 0 0 0 0 0 0.6866 6.9902 -0.9975 C 0 0 0 0 0 0 -0.5367 6.4561 -1.4428 C 0 0 0 0 0 0 -0.8949 5.2203 -1.0745 N 0 0 0 0 0 0 6.6062 0.8644 0.0104 H 0 0 0 0 0 0 6.5846 0.2320 1.6563 H 0 0 0 0 0 0 6.3291 -0.8533 0.2912 H 0 0 0 0 0 0 4.1530 -0.3352 1.4094 H 0 0 0 0 0 0 4.1749 0.2994 -0.2421 H 0 0 0 0 0 0 2.0393 0.3944 0.7156 H 0 0 0 0 0 0 -0.4418 3.6903 1.9508 H 0 0 0 0 0 0 1.5771 5.0272 2.4747 H 0 0 0 0 0 0 4.8324 3.6644 1.9949 H 0 0 0 0 0 0 -0.5233 0.1072 1.2985 H 0 0 0 0 0 0 -0.6644 3.3285 -0.2373 H 0 0 0 0 0 0 -1.5822 9.1653 -3.2889 H 0 0 0 0 0 0 0.5737 10.0642 -2.4818 H 0 0 0 0 0 0 2.0332 8.6813 -1.0169 H 0 0 0 0 0 0 1.3194 6.3878 -0.3636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 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 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 M END > ZINC03971030 > -75.2603 > 0.000118722 > 1 > ZINC03971030-1780 $$$$ ZINC03971214 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 6.8267 -0.1461 -4.8975 C 0 0 0 0 0 0 5.9433 0.4582 -3.9638 O 0 0 0 0 0 0 5.0989 -0.3525 -3.2305 C 0 0 0 0 0 0 5.1104 -1.7630 -3.3227 C 0 0 0 0 0 0 4.2276 -2.5351 -2.5506 C 0 0 0 0 0 0 3.3000 -1.9339 -1.6721 C 0 0 0 0 0 0 3.2807 -0.5145 -1.5628 C 0 0 0 0 0 0 4.1824 0.2647 -2.3442 C 0 0 0 0 0 0 4.1626 1.6748 -2.2396 C 0 0 0 0 0 0 3.2611 2.3208 -1.3760 C 0 0 0 0 0 0 2.3649 1.5605 -0.6078 C 0 0 0 0 0 0 2.3733 0.1568 -0.7011 C 0 0 0 0 0 0 2.3992 -2.8110 -0.8700 C 0 0 0 0 0 0 1.6931 -3.8047 -1.2505 N 0 0 0 0 0 0 1.5669 -4.1519 -2.5971 C 0 0 0 0 0 0 1.9207 -5.4588 -2.9950 C 0 0 0 0 0 0 1.8036 -5.8488 -4.3439 C 0 0 0 0 0 0 1.3215 -4.9305 -5.2948 C 0 0 0 0 0 0 0.9383 -3.6325 -4.9080 C 0 0 0 0 0 0 1.0556 -3.2459 -3.5582 C 0 0 0 0 0 0 1.1657 -5.4408 -7.0039 S 0 0 0 0 0 0 0.3152 -4.4743 -7.7105 O 0 0 0 0 0 0 2.4860 -5.8198 -7.5220 O 0 0 0 0 0 0 0.2565 -6.8720 -6.8907 N 0 0 0 0 0 0 7.5410 -0.8049 -4.4020 H 0 0 0 0 0 0 6.2818 -0.7070 -5.6581 H 0 0 0 0 0 0 7.3960 0.6309 -5.4075 H 0 0 0 0 0 0 5.7908 -2.2840 -3.9782 H 0 0 0 0 0 0 4.2669 -3.6116 -2.6371 H 0 0 0 0 0 0 4.8421 2.2760 -2.8262 H 0 0 0 0 0 0 3.2569 3.3992 -1.3075 H 0 0 0 0 0 0 1.6674 2.0548 0.0532 H 0 0 0 0 0 0 1.6598 -0.3829 -0.0971 H 0 0 0 0 0 0 2.3597 -2.5518 0.1911 H 0 0 0 0 0 0 2.2899 -6.1640 -2.2642 H 0 0 0 0 0 0 2.0808 -6.8442 -4.6590 H 0 0 0 0 0 0 0.5581 -2.9413 -5.6461 H 0 0 0 0 0 0 0.7573 -2.2492 -3.2660 H 0 0 0 0 0 0 -0.7085 -6.6258 -6.6824 H 0 0 0 0 0 0 0.3171 -7.3542 -7.7846 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 33 1 0 0 0 13 14 2 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 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03971214 > 6.64078 > 5.69831e-05 > 1 > ZINC03971214-1781 $$$$ ZINC03971619 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.6330 0.3986 5.8295 C 0 0 0 0 0 0 -2.4907 0.5182 4.8683 C 0 0 0 0 0 0 -1.5489 1.5839 4.7465 C 0 0 0 0 0 0 -0.7462 1.1682 3.7252 C 0 0 0 0 0 0 -1.2016 -0.0526 3.2930 N 0 0 0 0 0 0 -2.2784 -0.4621 3.9935 N 0 0 0 0 0 0 -0.7983 -0.5914 2.5354 H 0 0 0 0 0 0 0.4172 1.9067 3.1814 C 0 0 0 0 0 0 0.7195 3.0198 3.6123 O 0 0 0 0 0 0 1.1035 1.2727 2.2188 N 0 0 0 0 0 0 2.1806 1.7673 1.5771 N 0 0 0 0 0 0 2.8525 1.0178 0.7725 C 0 0 0 0 0 0 2.6398 -0.4089 0.4194 C 0 0 0 0 0 0 3.6144 -1.2286 -0.2345 C 0 0 0 0 0 0 3.1917 -2.4639 -0.4687 N 0 0 0 0 0 0 1.9420 -2.5232 0.0280 N 0 0 0 0 0 0 1.5913 -1.2897 0.5378 C 0 0 0 0 0 0 0.3392 -1.0578 1.0322 O 0 0 0 0 0 0 1.1896 -3.7203 -0.0510 C 0 0 0 0 0 0 0.3845 -4.1357 1.0339 C 0 0 0 0 0 0 -0.3740 -5.3191 0.9411 C 0 0 0 0 0 0 -0.3273 -6.0965 -0.2322 C 0 0 0 0 0 0 0.4843 -5.6950 -1.3107 C 0 0 0 0 0 0 1.2433 -4.5118 -1.2192 C 0 0 0 0 0 0 5.0055 -0.8605 -0.6700 C 0 0 0 0 0 0 -3.5230 -0.4855 6.4573 H 0 0 0 0 0 0 -3.6907 1.2679 6.4840 H 0 0 0 0 0 0 -4.5815 0.3164 5.2991 H 0 0 0 0 0 0 -1.4662 2.5028 5.3088 H 0 0 0 0 0 0 0.8044 0.3563 1.9012 H 0 0 0 0 0 0 3.7137 1.4889 0.2981 H 0 0 0 0 0 0 -0.2089 -1.7369 0.6512 H 0 0 0 0 0 0 0.3578 -3.5655 1.9515 H 0 0 0 0 0 0 -0.9854 -5.6367 1.7740 H 0 0 0 0 0 0 -0.9063 -7.0067 -0.3014 H 0 0 0 0 0 0 0.5287 -6.2960 -2.2077 H 0 0 0 0 0 0 1.8685 -4.2087 -2.0473 H 0 0 0 0 0 0 5.5861 -0.4668 0.1642 H 0 0 0 0 0 0 5.5448 -1.7224 -1.0650 H 0 0 0 0 0 0 4.9828 -0.1013 -1.4517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 6 2 0 0 0 3 29 1 0 0 0 3 4 2 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 17 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 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03971619 > 14.511 > 6.62403e-05 > 1 > ZINC03971619-1782 $$$$ ZINC03971671 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 4.0316 -9.4733 6.0591 C 0 0 0 0 0 0 3.0049 -10.4292 6.1819 C 0 0 0 0 0 0 2.2214 -10.7686 5.0649 C 0 0 0 0 0 0 2.4675 -10.1513 3.8237 C 0 0 0 0 0 0 3.4944 -9.1945 3.7048 C 0 0 0 0 0 0 4.2886 -8.8463 4.8212 C 0 0 0 0 0 0 5.3589 -7.8355 4.7597 C 0 0 0 0 0 0 5.4228 -6.7221 3.9974 C 0 0 0 0 0 0 6.5753 -5.8337 4.0174 C 0 0 0 0 0 0 7.6005 -5.9912 4.6763 O 0 0 0 0 0 0 6.4079 -4.7848 3.2160 N 0 0 0 0 0 0 5.2373 -4.6473 2.5031 C 0 0 0 0 0 0 4.9981 -3.6566 1.7018 N 0 0 0 0 0 0 6.0766 -2.7089 1.6301 N 0 0 0 0 0 0 5.8587 -1.6436 0.9606 C 0 0 0 0 0 0 4.6913 -1.2458 0.1278 C 0 0 0 0 0 0 4.2821 0.1159 0.1390 C 0 0 0 0 0 0 3.1947 0.5632 -0.6466 C 0 0 0 0 0 0 2.5364 -0.3807 -1.4481 C 0 0 0 0 0 0 2.9308 -1.7010 -1.4792 C 0 0 0 0 0 0 4.0069 -2.1670 -0.7084 C 0 0 0 0 0 0 2.1381 -2.3918 -2.3371 O 0 0 0 0 0 0 1.2184 -1.4596 -2.8454 C 0 0 0 0 0 0 1.4823 -0.1998 -2.2827 O 0 0 0 0 0 0 4.1955 -6.0560 2.9108 S 0 0 0 0 0 0 1.2304 -11.6952 5.1942 O 0 0 0 0 0 0 4.6205 -9.2191 6.9285 H 0 0 0 0 0 0 2.8175 -10.9012 7.1354 H 0 0 0 0 0 0 1.8790 -10.4047 2.9546 H 0 0 0 0 0 0 3.6775 -8.7513 2.7386 H 0 0 0 0 0 0 6.2185 -8.0592 5.3783 H 0 0 0 0 0 0 7.1222 -4.0824 3.1203 H 0 0 0 0 0 0 6.6393 -0.8789 0.9957 H 0 0 0 0 0 0 4.8017 0.8288 0.7632 H 0 0 0 0 0 0 2.8783 1.5957 -0.6345 H 0 0 0 0 0 0 4.3024 -3.2041 -0.7625 H 0 0 0 0 0 0 0.2045 -1.7695 -2.5893 H 0 0 0 0 0 0 1.3152 -1.4039 -3.9303 H 0 0 0 0 0 0 0.7583 -11.8624 4.3937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03971671 > 4.13696 > 0.00012122 > 1 > ZINC03971671-1783 $$$$ ZINC03971672 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.1431 6.3253 -1.2748 C 0 0 0 0 0 0 1.9015 7.7103 -1.3532 C 0 0 0 0 0 0 0.9649 8.3116 -0.4940 C 0 0 0 0 0 0 0.2712 7.5251 0.4453 C 0 0 0 0 0 0 0.5144 6.1397 0.5201 C 0 0 0 0 0 0 1.4544 5.5250 -0.3385 C 0 0 0 0 0 0 1.7306 4.0776 -0.3209 C 0 0 0 0 0 0 0.8867 3.0623 -0.0344 C 0 0 0 0 0 0 1.3214 1.6731 -0.0191 C 0 0 0 0 0 0 2.4629 1.2691 -0.2274 O 0 0 0 0 0 0 0.3229 0.8352 0.2552 N 0 0 0 0 0 0 -0.9343 1.3322 0.4733 C 0 0 0 0 0 0 -1.8950 0.5127 0.7411 N 0 0 0 0 0 0 -3.1206 1.2129 0.9327 N 0 0 0 0 0 0 -4.1966 0.5369 0.8097 C 0 0 0 0 0 0 -4.4017 -0.9219 0.6000 C 0 0 0 0 0 0 -3.6105 -1.9071 1.2568 C 0 0 0 0 0 0 -3.8407 -3.2876 1.0563 C 0 0 0 0 0 0 -4.8835 -3.6564 0.1941 C 0 0 0 0 0 0 -5.6652 -2.7127 -0.4368 C 0 0 0 0 0 0 -5.4552 -1.3373 -0.2523 C 0 0 0 0 0 0 -6.5979 -3.3332 -1.2025 O 0 0 0 0 0 0 -6.3759 -4.7107 -1.0370 C 0 0 0 0 0 0 -5.2992 -4.8997 -0.1547 O 0 0 0 0 0 0 -0.8479 3.1298 0.3016 S 0 0 0 0 0 0 0.7385 9.6529 -0.5776 O 0 0 0 0 0 0 2.8612 5.8779 -1.9466 H 0 0 0 0 0 0 2.4345 8.3117 -2.0752 H 0 0 0 0 0 0 -0.4472 7.9716 1.1164 H 0 0 0 0 0 0 -0.0144 5.5625 1.2621 H 0 0 0 0 0 0 2.7627 3.8194 -0.5189 H 0 0 0 0 0 0 0.4944 -0.1545 0.2953 H 0 0 0 0 0 0 -5.1330 1.0996 0.8525 H 0 0 0 0 0 0 -2.8212 -1.6018 1.9285 H 0 0 0 0 0 0 -3.2392 -4.0353 1.5515 H 0 0 0 0 0 0 -6.0841 -0.6207 -0.7599 H 0 0 0 0 0 0 -6.1416 -5.1623 -2.0018 H 0 0 0 0 0 0 -7.2714 -5.1798 -0.6275 H 0 0 0 0 0 0 0.0965 9.9697 0.0381 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 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 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC03971672 > 4.90684 > 0.000134145 > 1 > ZINC03971672-1784 $$$$ ZINC03971938 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.2198 1.6968 -2.9431 C 0 0 0 0 0 0 3.8493 1.2564 -3.3260 C 0 0 0 0 0 0 3.3627 0.2094 -4.0580 C 0 0 0 0 0 0 1.9467 0.3501 -4.0573 C 0 0 0 0 0 0 1.6688 1.4713 -3.3261 C 0 0 0 0 0 0 2.8261 2.0330 -2.8732 O 0 0 0 0 0 0 0.4224 2.1348 -2.9653 C 0 0 0 0 0 0 0.2526 3.3242 -2.1961 C 0 0 0 0 0 0 -1.1010 3.4838 -2.1606 C 0 0 0 0 0 0 -1.6765 2.4635 -2.8805 N 0 0 0 0 0 0 -0.7419 1.6240 -3.3719 N 0 0 0 0 0 0 -2.6587 2.3567 -3.0916 H 0 0 0 0 0 0 -1.8144 4.5763 -1.4640 C 0 0 0 0 0 0 -1.2467 5.6350 -1.1994 O 0 0 0 0 0 0 -3.0702 4.2922 -1.0870 N 0 0 0 0 0 0 -3.9124 5.1650 -0.4765 N 0 0 0 0 0 0 -5.0479 4.7509 -0.0224 C 0 0 0 0 0 0 -5.4966 3.3428 0.0644 C 0 0 0 0 0 0 -4.6420 2.3440 0.5858 C 0 0 0 0 0 0 -5.0737 1.0078 0.6752 C 0 0 0 0 0 0 -6.3700 0.6543 0.2571 C 0 0 0 0 0 0 -7.2496 1.6423 -0.2476 C 0 0 0 0 0 0 -6.8061 2.9780 -0.3344 C 0 0 0 0 0 0 -7.6907 3.8919 -0.8286 O 0 0 0 0 0 0 -8.5388 1.3949 -0.6733 O 0 0 0 0 0 0 -9.0271 0.0635 -0.5871 C 0 0 0 0 0 0 5.4208 2.7001 -3.3188 H 0 0 0 0 0 0 5.3304 1.7131 -1.8588 H 0 0 0 0 0 0 5.9748 1.0247 -3.3508 H 0 0 0 0 0 0 3.9502 -0.5610 -4.5357 H 0 0 0 0 0 0 1.2085 -0.2810 -4.5294 H 0 0 0 0 0 0 1.0036 3.9539 -1.7421 H 0 0 0 0 0 0 -3.4387 3.3681 -1.2382 H 0 0 0 0 0 0 -5.7542 5.5052 0.3268 H 0 0 0 0 0 0 -3.6532 2.6033 0.9387 H 0 0 0 0 0 0 -4.4117 0.2526 1.0756 H 0 0 0 0 0 0 -6.6685 -0.3796 0.3424 H 0 0 0 0 0 0 -8.5041 3.4467 -1.0293 H 0 0 0 0 0 0 -9.0329 -0.2937 0.4436 H 0 0 0 0 0 0 -10.0540 0.0319 -0.9515 H 0 0 0 0 0 0 -8.4387 -0.6181 -1.2029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03971938 > 31.5022 > 8.3824e-05 > 1 > ZINC03971938-1785 $$$$ ZINC03972725 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -2.3595 3.7520 -1.6532 C 0 0 0 0 0 0 -3.6077 3.3514 -1.1428 C 0 0 0 0 0 0 -3.6939 2.2282 -0.2989 C 0 0 0 0 0 0 -2.5367 1.5027 0.0455 C 0 0 0 0 0 0 -1.2740 1.9054 -0.4597 C 0 0 0 0 0 0 -1.1995 3.0289 -1.3160 C 0 0 0 0 0 0 -0.0445 1.1600 -0.1233 C 0 0 0 0 0 0 1.0131 1.6645 0.4144 N 0 0 0 0 0 0 1.0161 2.9699 0.7940 N 0 0 0 0 0 0 2.0800 3.6129 1.2996 C 0 0 0 0 0 0 3.1916 3.0985 1.4136 O 0 0 0 0 0 0 1.8633 5.0324 1.6571 C 0 0 0 0 0 0 2.8491 5.9649 1.7910 C 0 0 0 0 0 0 2.1398 7.1596 2.1250 C 0 0 0 0 0 0 0.8230 6.9463 2.1938 N 0 0 0 0 0 0 0.6573 5.6389 1.9129 N 0 0 0 0 0 0 -0.2496 5.1961 1.9508 H 0 0 0 0 0 0 2.6865 8.5009 2.3825 C 0 0 0 0 0 0 4.0928 8.7133 2.3536 C 0 0 0 0 0 0 4.6467 9.9916 2.5955 C 0 0 0 0 0 0 3.7627 11.0464 2.8654 C 0 0 0 0 0 0 2.3981 10.8543 2.8964 C 0 0 0 0 0 0 1.8254 9.5950 2.6597 C 0 0 0 0 0 0 1.7803 12.0296 3.1778 O 0 0 0 0 0 0 2.8067 12.9766 3.3268 C 0 0 0 0 0 0 4.0464 12.3474 3.1262 O 0 0 0 0 0 0 -2.6771 0.4318 0.8846 O 0 0 0 0 0 0 -2.2941 4.6079 -2.3108 H 0 0 0 0 0 0 -4.5019 3.9004 -1.4021 H 0 0 0 0 0 0 -4.6549 1.9217 0.0896 H 0 0 0 0 0 0 -0.2482 3.3334 -1.7310 H 0 0 0 0 0 0 -0.0420 0.0916 -0.3429 H 0 0 0 0 0 0 0.1560 3.4709 0.6434 H 0 0 0 0 0 0 3.9092 5.8053 1.6636 H 0 0 0 0 0 0 4.7604 7.8910 2.1460 H 0 0 0 0 0 0 5.7138 10.1549 2.5748 H 0 0 0 0 0 0 0.7531 9.4712 2.6902 H 0 0 0 0 0 0 2.6778 13.7736 2.5936 H 0 0 0 0 0 0 2.7697 13.4001 4.3311 H 0 0 0 0 0 0 -1.8664 0.0252 1.1520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03972725 > 43.7106 > 8.23938e-05 > 1 > ZINC03972725-1786 $$$$ ZINC03972729 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8626 6.4495 -0.2441 C 0 0 0 0 0 0 3.4327 7.0281 -0.2842 C 0 0 2 0 0 0 3.4630 7.9248 -0.9032 H 0 0 0 0 0 0 2.9552 7.4900 1.1091 C 0 0 0 0 0 0 3.7522 8.0151 1.8855 O 0 0 0 0 0 0 1.6569 7.3210 1.4089 N 0 0 0 0 0 0 1.0792 7.6249 2.6001 N 0 0 0 0 0 0 -0.1814 7.4003 2.7567 C 0 0 0 0 0 0 -1.1075 6.9615 1.6924 C 0 0 0 0 0 0 -1.8497 5.7802 1.8974 C 0 0 0 0 0 0 -2.7334 5.2911 0.9156 C 0 0 0 0 0 0 -2.8849 6.0158 -0.2911 C 0 0 0 0 0 0 -2.1647 7.2064 -0.4981 C 0 0 0 0 0 0 -1.2800 7.6849 0.4843 C 0 0 0 0 0 0 -0.6041 8.8474 0.2369 O 0 0 0 0 0 0 -3.3987 4.1210 1.2058 O 0 0 0 0 0 0 -4.2326 3.5576 0.2037 C 0 0 0 0 0 0 2.4866 6.1068 -0.9125 N 0 0 0 0 0 0 1.5062 6.3871 -1.8479 C 0 0 0 0 0 0 1.0830 7.5220 -2.5631 C 0 0 0 0 0 0 0.0022 7.3942 -3.4579 C 0 0 0 0 0 0 -0.6371 6.1461 -3.6211 C 0 0 0 0 0 0 -0.2051 5.0195 -2.8882 C 0 0 0 0 0 0 0.8767 5.1303 -1.9877 C 0 0 0 0 0 0 1.4762 4.2060 -1.1519 N 0 0 0 0 0 0 2.4374 4.8012 -0.5143 N 0 0 0 0 0 0 4.9333 5.5980 0.4339 H 0 0 0 0 0 0 5.1816 6.1197 -1.2329 H 0 0 0 0 0 0 5.5784 7.1977 0.0987 H 0 0 0 0 0 0 1.0506 6.8894 0.7227 H 0 0 0 0 0 0 -0.6033 7.5370 3.7531 H 0 0 0 0 0 0 -1.7313 5.2211 2.8146 H 0 0 0 0 0 0 -3.5491 5.6832 -1.0737 H 0 0 0 0 0 0 -2.2882 7.7543 -1.4209 H 0 0 0 0 0 0 -0.0438 9.1097 0.9576 H 0 0 0 0 0 0 -4.6538 2.6218 0.5707 H 0 0 0 0 0 0 -5.0644 4.2195 -0.0409 H 0 0 0 0 0 0 -3.6698 3.3322 -0.7033 H 0 0 0 0 0 0 1.5719 8.4760 -2.4308 H 0 0 0 0 0 0 -0.3383 8.2539 -4.0176 H 0 0 0 0 0 0 -1.4650 6.0522 -4.3085 H 0 0 0 0 0 0 -0.7000 4.0676 -3.0098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC03972729 > 2_R_18_4_1_3 > 19.3119 > 8.6686e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03972729-1787 $$$$ ZINC03973678 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 13.7652 -5.9236 4.2319 C 0 0 0 0 0 0 13.8632 -4.5954 4.7258 O 0 0 0 0 0 0 12.7329 -4.0193 5.2682 C 0 0 0 0 0 0 11.4768 -4.6647 5.3856 C 0 0 0 0 0 0 10.3710 -3.9884 5.9456 C 0 0 0 0 0 0 10.5285 -2.6650 6.4162 C 0 0 0 0 0 0 11.7728 -2.0182 6.3049 C 0 0 0 0 0 0 12.8624 -2.6957 5.7309 C 0 0 0 0 0 0 14.0690 -2.0797 5.6161 O 0 0 0 0 0 0 9.0801 -4.6922 6.0554 C 0 0 0 0 0 0 7.9345 -4.2365 5.6782 N 0 0 0 0 0 0 7.8567 -3.0532 5.0154 N 0 0 0 0 0 0 6.7098 -2.5044 4.5905 C 0 0 0 0 0 0 5.5992 -3.0040 4.7819 O 0 0 0 0 0 0 6.8172 -1.1768 3.8429 C 0 0 0 0 0 0 5.7132 -1.0823 2.8993 N 0 0 0 0 0 0 5.8360 -0.8893 1.5851 C 0 0 0 0 0 0 6.8988 -0.5831 1.0493 O 0 0 0 0 0 0 4.5673 -1.0118 0.7944 C 0 0 0 0 0 0 3.5663 -1.9567 1.1601 C 0 0 0 0 0 0 2.3772 -2.0827 0.4050 C 0 0 0 0 0 0 2.2237 -1.2547 -0.7173 C 0 0 0 0 0 0 3.1952 -0.3480 -1.0858 C 0 0 0 0 0 0 4.3844 -0.2034 -0.3547 C 0 0 0 0 0 0 2.7995 0.3133 -2.2026 O 0 0 0 0 0 0 1.5386 -0.2103 -2.5321 C 0 0 0 0 0 0 1.1872 -1.1919 -1.5908 O 0 0 0 0 0 0 14.7312 -6.2312 3.8314 H 0 0 0 0 0 0 13.4991 -6.6251 5.0238 H 0 0 0 0 0 0 13.0360 -5.9963 3.4238 H 0 0 0 0 0 0 11.3389 -5.6786 5.0416 H 0 0 0 0 0 0 9.7008 -2.1460 6.8793 H 0 0 0 0 0 0 11.8970 -1.0070 6.6650 H 0 0 0 0 0 0 14.6829 -2.6799 5.2135 H 0 0 0 0 0 0 9.1040 -5.6939 6.4865 H 0 0 0 0 0 0 8.7375 -2.6036 4.8130 H 0 0 0 0 0 0 7.7870 -1.1008 3.3475 H 0 0 0 0 0 0 6.7491 -0.3567 4.5574 H 0 0 0 0 0 0 4.8156 -1.3795 3.2533 H 0 0 0 0 0 0 3.7075 -2.6020 2.0160 H 0 0 0 0 0 0 1.6128 -2.7962 0.6751 H 0 0 0 0 0 0 5.1384 0.5070 -0.6625 H 0 0 0 0 0 0 1.5768 -0.6550 -3.5272 H 0 0 0 0 0 0 0.7968 0.5891 -2.5220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03973678 > -10.255 > 0.000109007 > 1 > ZINC03973678-1788 $$$$ ZINC03974315 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3262 6.3455 -1.6024 C 0 0 0 0 0 0 -1.4557 6.5738 -0.6186 C 0 0 0 0 0 0 -2.6604 5.8483 -0.7145 C 0 0 0 0 0 0 -3.6790 6.0969 0.2472 C 0 0 0 0 0 0 -3.4431 7.0796 1.2431 C 0 0 0 0 0 0 -2.1985 7.7456 1.2280 C 0 0 0 0 0 0 -1.2282 7.4947 0.3298 N 0 0 0 0 0 0 -4.4883 7.3938 2.3159 C 0 0 0 0 0 0 -4.0882 8.3620 3.2621 O 0 0 0 0 0 0 -4.9568 5.3413 0.2407 C 0 0 0 0 0 0 -5.0790 4.0566 0.2690 N 0 0 0 0 0 0 -3.9660 3.2748 0.2890 N 0 0 0 0 0 0 -3.9520 1.9561 0.5298 C 0 0 0 0 0 0 -4.9693 1.2963 0.7528 O 0 0 0 0 0 0 -2.6005 1.2952 0.4212 C 0 0 0 0 0 0 -1.4278 2.0366 0.7126 C 0 0 0 0 0 0 -0.1524 1.4490 0.6027 C 0 0 0 0 0 0 1.0055 2.2049 0.8809 C 0 0 0 0 0 0 2.2787 1.6132 0.7668 C 0 0 0 0 0 0 2.3980 0.2654 0.3757 C 0 0 0 0 0 0 1.2441 -0.4935 0.0985 C 0 0 0 0 0 0 -0.0325 0.0951 0.2109 C 0 0 0 0 0 0 -1.1919 -0.6571 -0.0586 C 0 0 0 0 0 0 -2.4685 -0.0719 0.0518 C 0 0 0 0 0 0 -3.5527 -0.8635 -0.2073 O 0 0 0 0 0 0 -2.8072 4.9400 -1.7322 O 0 0 0 0 0 0 -0.6612 6.5701 -2.6147 H 0 0 0 0 0 0 0.5343 6.9762 -1.3780 H 0 0 0 0 0 0 -0.0061 5.3042 -1.5702 H 0 0 0 0 0 0 -1.9527 8.4991 1.9613 H 0 0 0 0 0 0 -5.4016 7.7489 1.8364 H 0 0 0 0 0 0 -4.7364 6.4784 2.8559 H 0 0 0 0 0 0 -4.7795 8.4832 3.8981 H 0 0 0 0 0 0 -5.8739 5.9308 0.2441 H 0 0 0 0 0 0 -3.0940 3.7344 0.0510 H 0 0 0 0 0 0 -1.4921 3.0678 1.0266 H 0 0 0 0 0 0 0.9255 3.2396 1.1817 H 0 0 0 0 0 0 3.1647 2.1937 0.9801 H 0 0 0 0 0 0 3.3749 -0.1879 0.2891 H 0 0 0 0 0 0 1.3430 -1.5274 -0.1991 H 0 0 0 0 0 0 -1.1097 -1.6945 -0.3484 H 0 0 0 0 0 0 -4.3651 -0.4346 0.0496 H 0 0 0 0 0 0 -3.6981 4.6671 -1.9140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03974315 > 17.0404 > 6.76662e-05 > 1 > ZINC03974315-1789 $$$$ ZINC03974943 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.1012 -8.5248 -1.6098 C 0 0 0 0 0 0 1.1927 -7.7969 -1.0653 O 0 0 0 0 0 0 0.9271 -6.5916 -0.4488 C 0 0 0 0 0 0 -0.3611 -6.0129 -0.3321 C 0 0 0 0 0 0 -0.5339 -4.7656 0.3069 C 0 0 0 0 0 0 0.5869 -4.1049 0.8598 C 0 0 0 0 0 0 1.8691 -4.6726 0.7473 C 0 0 0 0 0 0 2.0313 -5.9059 0.0928 C 0 0 0 0 0 0 3.2663 -6.4620 -0.0246 O 0 0 0 0 0 0 -1.8901 -4.1942 0.4042 C 0 0 0 0 0 0 -2.2256 -2.9848 0.1082 N 0 0 0 0 0 0 -1.3118 -2.1384 -0.4358 N 0 0 0 0 0 0 -1.5449 -0.8467 -0.7162 C 0 0 0 0 0 0 -2.6006 -0.2755 -0.4465 O 0 0 0 0 0 0 -0.4152 -0.1053 -1.3208 C 0 0 0 0 0 0 -0.2771 1.2515 -1.3167 C 0 0 0 0 0 0 0.9568 1.4593 -2.0016 C 0 0 0 0 0 0 1.5141 0.3135 -2.3974 N 0 0 0 0 0 0 0.8161 -1.6222 -2.1934 H 0 0 0 0 0 0 0.6638 -0.6469 -1.9804 N 0 0 0 0 0 0 1.6197 2.7246 -2.2923 C 0 0 0 0 0 0 2.7853 3.0346 -2.9376 C 0 0 0 0 0 0 2.9019 4.4527 -2.9049 C 0 0 0 0 0 0 1.7965 4.9039 -2.2405 C 0 0 0 0 0 0 1.0048 3.8633 -1.8601 O 0 0 0 0 0 0 -0.6235 -8.7934 -0.8398 H 0 0 0 0 0 0 -0.4003 -7.9619 -2.3983 H 0 0 0 0 0 0 0.4700 -9.4508 -2.0511 H 0 0 0 0 0 0 -1.2305 -6.5081 -0.7375 H 0 0 0 0 0 0 0.4685 -3.1682 1.3871 H 0 0 0 0 0 0 2.7279 -4.1697 1.1689 H 0 0 0 0 0 0 3.1905 -7.2922 -0.4764 H 0 0 0 0 0 0 -2.6802 -4.8640 0.7462 H 0 0 0 0 0 0 -0.3995 -2.5291 -0.6024 H 0 0 0 0 0 0 -0.9490 1.9815 -0.8898 H 0 0 0 0 0 0 3.4614 2.3150 -3.3754 H 0 0 0 0 0 0 3.6927 5.0637 -3.3150 H 0 0 0 0 0 0 1.4332 5.8834 -1.9643 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 35 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03974943 > 26.1673 > 0.000177529 > 1 > ZINC03974943-1790 $$$$ ZINC03974949 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.4409 -8.4637 -0.8479 C 0 0 0 0 0 0 1.1432 -7.8866 -0.8836 O 0 0 0 0 0 0 0.9898 -6.6034 -0.3993 C 0 0 0 0 0 0 2.0437 -5.8121 0.1182 C 0 0 0 0 0 0 1.7848 -4.5147 0.5976 C 0 0 0 0 0 0 0.4782 -3.9938 0.5571 C 0 0 0 0 0 0 -0.5850 -4.7588 0.0244 C 0 0 0 0 0 0 -0.3153 -6.0709 -0.4367 C 0 0 0 0 0 0 -1.2953 -6.8725 -0.9458 O 0 0 0 0 0 0 -1.9620 -4.2165 -0.0113 C 0 0 0 0 0 0 -2.3097 -3.0384 -0.4089 N 0 0 0 0 0 0 -1.3963 -2.2295 -1.0048 N 0 0 0 0 0 0 -1.6054 -0.9434 -1.3239 C 0 0 0 0 0 0 -2.6175 -0.3187 -1.0097 O 0 0 0 0 0 0 -0.4832 -0.2732 -2.0162 C 0 0 0 0 0 0 -0.2355 1.0675 -1.9993 C 0 0 0 0 0 0 0.9455 1.1926 -2.7898 C 0 0 0 0 0 0 1.3693 0.0162 -3.2567 N 0 0 0 0 0 0 0.5179 -1.8593 -3.0385 H 0 0 0 0 0 0 0.4809 -0.8823 -2.7842 N 0 0 0 0 0 0 1.6823 2.4075 -3.1153 C 0 0 0 0 0 0 2.8036 2.6406 -3.8633 C 0 0 0 0 0 0 3.0414 4.0429 -3.8113 C 0 0 0 0 0 0 2.0455 4.5627 -3.0337 C 0 0 0 0 0 0 1.2090 3.5793 -2.6009 O 0 0 0 0 0 0 2.8175 -8.5366 0.1734 H 0 0 0 0 0 0 2.3974 -9.4740 -1.2548 H 0 0 0 0 0 0 3.1474 -7.8952 -1.4543 H 0 0 0 0 0 0 3.0572 -6.1804 0.1672 H 0 0 0 0 0 0 2.5898 -3.9207 1.0074 H 0 0 0 0 0 0 0.2918 -3.0062 0.9564 H 0 0 0 0 0 0 -0.9089 -7.7038 -1.1900 H 0 0 0 0 0 0 -2.7538 -4.8865 0.3263 H 0 0 0 0 0 0 -0.5019 -2.6506 -1.1929 H 0 0 0 0 0 0 -0.8046 1.8373 -1.4991 H 0 0 0 0 0 0 3.3719 1.8817 -4.3806 H 0 0 0 0 0 0 3.8379 4.5995 -4.2832 H 0 0 0 0 0 0 1.7930 5.5601 -2.7029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 35 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03974949 > 35.5021 > 0.000129053 > 1 > ZINC03974949-1791 $$$$ ZINC03974950 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.3843 11.5397 1.6111 C 0 0 0 0 0 0 3.1492 10.4849 1.0452 O 0 0 0 0 0 0 2.4744 9.4476 0.4353 C 0 0 0 0 0 0 1.0638 9.3473 0.3442 C 0 0 0 0 0 0 0.4611 8.2389 -0.2901 C 0 0 0 0 0 0 1.2764 7.2364 -0.8636 C 0 0 0 0 0 0 2.6774 7.3284 -0.7764 C 0 0 0 0 0 0 3.2656 8.4274 -0.1266 C 0 0 0 0 0 0 4.6183 8.5249 -0.0338 O 0 0 0 0 0 0 -1.0104 8.1690 -0.3607 C 0 0 0 0 0 0 -1.7358 7.1467 -0.0583 N 0 0 0 0 0 0 -1.1589 6.0342 0.4678 N 0 0 0 0 0 0 -1.8161 4.8991 0.7524 C 0 0 0 0 0 0 -3.0089 4.7273 0.5040 O 0 0 0 0 0 0 -0.9984 3.8106 1.3332 C 0 0 0 0 0 0 -1.3364 2.4895 1.3282 C 0 0 0 0 0 0 -0.2346 1.8634 1.9854 C 0 0 0 0 0 0 0.6903 2.7465 2.3656 N 0 0 0 0 0 0 0.6987 4.8042 2.1753 H 0 0 0 0 0 0 0.2146 3.9432 1.9670 N 0 0 0 0 0 0 -0.0294 0.4478 2.2692 C 0 0 0 0 0 0 1.0250 -0.1584 2.9034 C 0 0 0 0 0 0 0.8801 -1.5745 3.0012 C 0 0 0 0 0 0 -0.2850 -2.0290 2.4391 C 0 0 0 0 0 0 -1.2300 -0.7209 1.7765 S 0 0 0 0 0 0 3.0569 12.2799 2.0446 H 0 0 0 0 0 0 1.7816 12.0456 0.8556 H 0 0 0 0 0 0 1.7350 11.1780 2.4096 H 0 0 0 0 0 0 0.4251 10.1088 0.7656 H 0 0 0 0 0 0 0.8337 6.4002 -1.3874 H 0 0 0 0 0 0 3.3031 6.5634 -1.2138 H 0 0 0 0 0 0 4.8405 9.3278 0.4189 H 0 0 0 0 0 0 -1.5282 9.0719 -0.6871 H 0 0 0 0 0 0 -0.1650 6.0861 0.6166 H 0 0 0 0 0 0 -2.2304 2.0458 0.9155 H 0 0 0 0 0 0 1.8820 0.3715 3.2931 H 0 0 0 0 0 0 1.6258 -2.1975 3.4741 H 0 0 0 0 0 0 -0.6484 -3.0443 2.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 35 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03974950 > 22.5254 > 7.48762e-05 > 1 > ZINC03974950-1792 $$$$ ZINC03974952 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.5417 10.6891 0.8134 C 0 0 0 0 0 0 3.1254 10.5913 0.8694 O 0 0 0 0 0 0 2.5347 9.4402 0.3889 C 0 0 0 0 0 0 3.2461 8.3384 -0.1445 C 0 0 0 0 0 0 2.5515 7.2101 -0.6186 C 0 0 0 0 0 0 1.1464 7.1677 -0.5568 C 0 0 0 0 0 0 0.4174 8.2479 -0.0078 C 0 0 0 0 0 0 1.1270 9.3864 0.4476 C 0 0 0 0 0 0 0.4885 10.4727 0.9713 O 0 0 0 0 0 0 -1.0614 8.2094 0.0507 C 0 0 0 0 0 0 -1.7854 7.2191 0.4532 N 0 0 0 0 0 0 -1.1950 6.1424 1.0327 N 0 0 0 0 0 0 -1.8261 5.0028 1.3530 C 0 0 0 0 0 0 -2.9960 4.7645 1.0563 O 0 0 0 0 0 0 -0.9891 3.9835 2.0220 C 0 0 0 0 0 0 -1.2166 2.6395 1.9990 C 0 0 0 0 0 0 -0.1343 2.1091 2.7645 C 0 0 0 0 0 0 0.6747 3.0669 3.2221 N 0 0 0 0 0 0 0.5151 5.1213 3.0242 H 0 0 0 0 0 0 0.1398 4.2188 2.7696 N 0 0 0 0 0 0 0.1588 0.7161 3.0811 C 0 0 0 0 0 0 1.1880 0.2016 3.8276 C 0 0 0 0 0 0 1.1530 -1.2217 3.9233 C 0 0 0 0 0 0 0.0956 -1.7734 3.2469 C 0 0 0 0 0 0 -0.8814 -0.5502 2.4773 S 0 0 0 0 0 0 4.8529 11.6513 1.2202 H 0 0 0 0 0 0 5.0195 9.9102 1.4093 H 0 0 0 0 0 0 4.9054 10.6332 -0.2136 H 0 0 0 0 0 0 4.3236 8.3377 -0.2100 H 0 0 0 0 0 0 3.0982 6.3783 -1.0404 H 0 0 0 0 0 0 0.6273 6.3053 -0.9521 H 0 0 0 0 0 0 1.1399 11.1201 1.2091 H 0 0 0 0 0 0 -1.5811 9.1122 -0.2729 H 0 0 0 0 0 0 -0.2075 6.2300 1.2057 H 0 0 0 0 0 0 -2.0279 2.1227 1.5079 H 0 0 0 0 0 0 1.9515 0.8023 4.3002 H 0 0 0 0 0 0 1.8942 -1.7792 4.4779 H 0 0 0 0 0 0 -0.1729 -2.8157 3.1527 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 35 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC03974952 > 31.8623 > 8.32427e-05 > 1 > ZINC03974952-1793 $$$$ ZINC03974995 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.5629 1.9670 -1.9682 C 0 0 0 0 0 0 4.2283 1.4009 -2.3105 C 0 0 0 0 0 0 3.8193 0.2610 -2.9447 C 0 0 0 0 0 0 2.3971 0.3033 -2.9569 C 0 0 0 0 0 0 2.0383 1.4641 -2.3304 C 0 0 0 0 0 0 3.1513 2.1432 -1.9305 O 0 0 0 0 0 0 0.7470 2.0695 -2.0309 C 0 0 0 0 0 0 0.4901 3.3056 -1.3669 C 0 0 0 0 0 0 -0.8717 3.3770 -1.3496 C 0 0 0 0 0 0 -1.3705 2.2595 -1.9781 N 0 0 0 0 0 0 -0.3766 1.4488 -2.3953 N 0 0 0 0 0 0 -2.3405 2.0552 -2.1708 H 0 0 0 0 0 0 -1.6576 4.4811 -0.7541 C 0 0 0 0 0 0 -1.1355 5.5692 -0.5154 O 0 0 0 0 0 0 -2.9320 4.1914 -0.4482 N 0 0 0 0 0 0 -3.8135 5.0737 0.0921 N 0 0 0 0 0 0 -5.0003 4.6858 0.4143 C 0 0 0 0 0 0 -5.5062 3.3018 0.3527 C 0 0 0 0 0 0 -4.7828 2.2256 0.9159 C 0 0 0 0 0 0 -5.2889 0.9154 0.8376 C 0 0 0 0 0 0 -6.5229 0.6803 0.2070 C 0 0 0 0 0 0 -7.2702 1.7389 -0.3443 C 0 0 0 0 0 0 -6.7534 3.0557 -0.2621 C 0 0 0 0 0 0 -8.4706 1.4027 -0.9354 O 0 0 0 0 0 0 -9.2590 2.4465 -1.4893 C 0 0 0 0 0 0 -7.0198 -0.5822 0.1228 O 0 0 0 0 0 0 5.6978 2.9436 -2.4333 H 0 0 0 0 0 0 5.6644 2.0889 -0.8898 H 0 0 0 0 0 0 6.3647 1.3140 -2.3125 H 0 0 0 0 0 0 4.4613 -0.5075 -3.3499 H 0 0 0 0 0 0 1.7070 -0.4178 -3.3691 H 0 0 0 0 0 0 1.1935 4.0207 -0.9664 H 0 0 0 0 0 0 -3.2800 3.2581 -0.5907 H 0 0 0 0 0 0 -5.7026 5.4491 0.7520 H 0 0 0 0 0 0 -3.8449 2.3999 1.4252 H 0 0 0 0 0 0 -4.7380 0.0907 1.2672 H 0 0 0 0 0 0 -7.2968 3.8918 -0.6758 H 0 0 0 0 0 0 -9.5508 3.1728 -0.7294 H 0 0 0 0 0 0 -8.7333 2.9584 -2.2965 H 0 0 0 0 0 0 -10.1726 2.0243 -1.9082 H 0 0 0 0 0 0 -7.8595 -0.5559 -0.3168 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC03974995 > 22.1726 > 0.000132382 > 1 > ZINC03974995-1794 $$$$ ZINC03976846 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.2973 -0.7457 1.9955 C 0 0 0 0 0 0 -5.7384 -1.7688 1.0212 C 0 0 0 0 0 0 -6.6353 -2.6562 0.3914 C 0 0 0 0 0 0 -6.1659 -3.6101 -0.5270 C 0 0 0 0 0 0 -4.7951 -3.6806 -0.8260 C 0 0 0 0 0 0 -3.8812 -2.8053 -0.2002 C 0 0 0 0 0 0 -4.3499 -1.8450 0.7350 C 0 0 0 0 0 0 -3.3626 -0.8994 1.4173 C 0 0 0 0 0 0 -2.5694 -2.8449 -0.5032 N 0 0 0 0 0 0 -1.6453 -3.8068 -0.8781 C 0 0 0 0 0 0 -0.2650 -3.1996 -0.8593 C 0 0 0 0 0 0 -0.0945 -1.9546 -0.5329 N 0 0 0 0 0 0 1.2853 -1.5689 -0.5538 N 0 0 0 0 0 0 1.5248 -0.3316 -0.3456 C 0 0 0 0 0 0 0.5950 0.7890 -0.1981 C 0 0 0 0 0 0 -0.6401 1.0017 -0.7628 C 0 0 0 0 0 0 -1.2365 2.2349 -0.3652 C 0 0 0 0 0 0 -0.4455 2.9528 0.4929 C 0 0 0 0 0 0 1.0539 2.1268 0.8240 S 0 0 0 0 0 0 0.7342 -4.1002 -1.2097 N 0 0 0 0 0 0 1.6909 -3.7933 -1.2197 H 0 0 0 0 0 0 0.4853 -5.4264 -1.5451 C 0 0 0 0 0 0 -0.8418 -5.8869 -1.5285 C 0 0 0 0 0 0 -1.9183 -5.0506 -1.1832 N 0 0 0 0 0 0 -0.8801 -7.1477 -1.8704 N 0 0 0 0 0 0 0.4735 -7.4794 -2.1063 O 0 0 0 0 0 0 1.3175 -6.3680 -1.8922 N 0 0 0 0 0 0 -5.9556 0.2576 1.7402 H 0 0 0 0 0 0 -7.3875 -0.7352 1.9800 H 0 0 0 0 0 0 -5.9813 -0.9771 3.0130 H 0 0 0 0 0 0 -7.6932 -2.6104 0.6071 H 0 0 0 0 0 0 -6.8571 -4.2861 -1.0085 H 0 0 0 0 0 0 -4.4559 -4.4117 -1.5453 H 0 0 0 0 0 0 -3.1446 -0.0515 0.7680 H 0 0 0 0 0 0 -3.7397 -0.5125 2.3623 H 0 0 0 0 0 0 -2.4246 -1.4022 1.6547 H 0 0 0 0 0 0 -2.0947 -1.9890 -0.2430 H 0 0 0 0 0 0 2.5748 -0.0364 -0.2711 H 0 0 0 0 0 0 -1.1273 0.3218 -1.4467 H 0 0 0 0 0 0 -2.2077 2.5472 -0.7227 H 0 0 0 0 0 0 -0.6436 3.9147 0.9453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03976846 > -1.51034 > 0.000129496 > 1 > ZINC03976846-1795 $$$$ ZINC03976848 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.6774 -1.6386 2.2340 C 0 0 0 0 0 0 10.2922 -0.7047 1.0993 C 0 0 0 0 0 0 11.2936 -0.2992 0.1930 C 0 0 0 0 0 0 10.9806 0.5548 -0.8778 C 0 0 0 0 0 0 9.6613 1.0042 -1.0530 C 0 0 0 0 0 0 8.6461 0.6132 -0.1535 C 0 0 0 0 0 0 8.9603 -0.2406 0.9365 C 0 0 0 0 0 0 7.8699 -0.6544 1.9212 C 0 0 0 0 0 0 7.3756 1.0186 -0.3475 N 0 0 0 0 0 0 6.7500 2.1957 -0.7009 C 0 0 0 0 0 0 5.2280 2.1151 -0.5349 C 0 0 0 0 0 0 4.4508 1.1250 -0.1886 N 0 0 0 0 0 0 5.0161 -0.1705 0.0440 N 0 0 0 0 0 0 4.3347 -1.1653 -0.3804 C 0 0 0 0 0 0 3.1145 -1.2004 -1.1866 C 0 0 0 0 0 0 2.0343 -2.0278 -1.0085 C 0 0 0 0 0 0 1.0198 -1.8509 -1.9964 C 0 0 0 0 0 0 1.3467 -0.9029 -2.9303 C 0 0 0 0 0 0 2.9150 -0.2098 -2.6168 S 0 0 0 0 0 0 4.6165 3.3282 -0.8128 N 0 0 0 0 0 0 3.6203 3.4229 -0.7374 H 0 0 0 0 0 0 5.2830 4.4673 -1.2463 C 0 0 0 0 0 0 6.6744 4.4169 -1.3920 C 0 0 0 0 0 0 7.4060 3.2572 -1.1003 N 0 0 0 0 0 0 7.1225 5.5701 -1.8131 N 0 0 0 0 0 0 5.9595 6.3643 -1.9329 O 0 0 0 0 0 0 4.8060 5.6375 -1.5670 N 0 0 0 0 0 0 10.6273 -1.1163 3.1896 H 0 0 0 0 0 0 10.0102 -2.5001 2.2684 H 0 0 0 0 0 0 11.6936 -2.0145 2.1124 H 0 0 0 0 0 0 12.3114 -0.6416 0.3126 H 0 0 0 0 0 0 11.7506 0.8626 -1.5697 H 0 0 0 0 0 0 9.4339 1.6504 -1.8885 H 0 0 0 0 0 0 7.3270 -1.5182 1.5380 H 0 0 0 0 0 0 8.2694 -0.9096 2.9011 H 0 0 0 0 0 0 7.1572 0.1533 2.0897 H 0 0 0 0 0 0 6.6775 0.3525 -0.0102 H 0 0 0 0 0 0 4.6978 -2.1608 -0.1119 H 0 0 0 0 0 0 1.9352 -2.7442 -0.2060 H 0 0 0 0 0 0 0.1013 -2.4208 -1.9884 H 0 0 0 0 0 0 0.7719 -0.5714 -3.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC03976848 > 13.7658 > 0.000134382 > 1 > ZINC03976848-1796 $$$$ ZINC03977204 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -0.4930 5.3004 1.2819 C 0 0 0 0 0 0 0.3074 4.9088 0.1757 O 0 0 0 0 0 0 -0.0687 3.7857 -0.5322 C 0 0 0 0 0 0 -1.2010 2.9874 -0.2344 C 0 0 0 0 0 0 -1.5007 1.8463 -1.0103 C 0 0 0 0 0 0 -0.6766 1.5164 -2.1105 C 0 0 0 0 0 0 0.4492 2.3040 -2.4128 C 0 0 0 0 0 0 0.7471 3.4277 -1.6226 C 0 0 0 0 0 0 1.8335 4.1955 -1.9035 O 0 0 0 0 0 0 -2.6902 1.0422 -0.6704 C 0 0 0 0 0 0 -2.7377 -0.2424 -0.5651 N 0 0 0 0 0 0 -1.6210 -0.9583 -0.6526 N 0 0 0 0 0 0 -1.6043 -2.3415 -0.6111 C 0 0 0 0 0 0 -2.6249 -3.1178 -0.4968 N 0 0 0 0 0 0 -2.2128 -4.4433 -0.4985 C 0 0 0 0 0 0 -2.9568 -5.4167 -0.3900 O 0 0 0 0 0 0 -0.6879 -4.6437 -0.6443 C 0 0 2 0 0 0 -0.3211 -5.1328 0.2582 H 0 0 0 0 0 0 0.0392 -3.0087 -0.7436 S 0 0 0 0 0 0 -0.3195 -5.4618 -1.8808 C 0 0 0 0 0 0 -0.7276 -5.0563 -3.1733 C 0 0 0 0 0 0 -0.3724 -5.8169 -4.3039 C 0 0 0 0 0 0 0.3960 -6.9866 -4.1530 C 0 0 0 0 0 0 0.8095 -7.3948 -2.8708 C 0 0 0 0 0 0 0.4543 -6.6348 -1.7393 C 0 0 0 0 0 0 -1.5123 5.5368 0.9732 H 0 0 0 0 0 0 -0.5179 4.5266 2.0504 H 0 0 0 0 0 0 -0.0699 6.1980 1.7330 H 0 0 0 0 0 0 -1.8488 3.2292 0.5945 H 0 0 0 0 0 0 -0.9129 0.6673 -2.7373 H 0 0 0 0 0 0 1.0803 2.0536 -3.2534 H 0 0 0 0 0 0 1.8734 4.9089 -1.2804 H 0 0 0 0 0 0 -3.6131 1.5923 -0.4824 H 0 0 0 0 0 0 -0.7415 -0.4679 -0.7406 H 0 0 0 0 0 0 -1.3188 -4.1603 -3.3016 H 0 0 0 0 0 0 -0.6914 -5.5028 -5.2872 H 0 0 0 0 0 0 0.6674 -7.5707 -5.0205 H 0 0 0 0 0 0 1.3993 -8.2927 -2.7550 H 0 0 0 0 0 0 0.7789 -6.9601 -0.7614 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03977204 > 17_R_19_15_20_18 > 23.9085 > 0.000117681 > 1 > 17_R_19_15_20_18 > 17_R_19_15_20_18 > ZINC03977204-1797 $$$$ ZINC03977206 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -10.6229 6.7549 -2.7828 C 0 0 0 0 0 0 -10.0829 5.9069 -3.7864 O 0 0 0 0 0 0 -9.4053 4.7746 -3.3836 C 0 0 0 0 0 0 -9.2082 4.3910 -2.0337 C 0 0 0 0 0 0 -8.4895 3.2176 -1.7171 C 0 0 0 0 0 0 -7.9867 2.4061 -2.7597 C 0 0 0 0 0 0 -8.1787 2.7797 -4.1024 C 0 0 0 0 0 0 -8.8812 3.9590 -4.4049 C 0 0 0 0 0 0 -9.0712 4.3317 -5.6986 O 0 0 0 0 0 0 -8.3077 2.8498 -0.2999 C 0 0 0 0 0 0 -7.2018 2.4911 0.2586 N 0 0 0 0 0 0 -6.0641 2.5406 -0.4272 N 0 0 0 0 0 0 -4.8488 2.1320 0.0939 C 0 0 0 0 0 0 -4.6415 1.6505 1.2698 N 0 0 0 0 0 0 -3.2941 1.3585 1.4301 C 0 0 0 0 0 0 -2.7895 0.8746 2.4421 O 0 0 0 0 0 0 -2.4142 1.6824 0.2022 C 0 0 1 0 0 0 -1.9824 0.7502 -0.1622 H 0 0 0 0 0 0 -3.5086 2.3355 -1.0578 S 0 0 0 0 0 0 -1.3120 2.6911 0.5206 C 0 0 0 0 0 0 0.0371 2.3570 0.2693 C 0 0 0 0 0 0 1.0637 3.2798 0.5495 C 0 0 0 0 0 0 0.7494 4.5450 1.0808 C 0 0 0 0 0 0 -0.5927 4.8879 1.3311 C 0 0 0 0 0 0 -1.6197 3.9661 1.0508 C 0 0 0 0 0 0 -9.8412 7.1556 -2.1360 H 0 0 0 0 0 0 -11.1231 7.5999 -3.2560 H 0 0 0 0 0 0 -11.3632 6.2327 -2.1751 H 0 0 0 0 0 0 -9.5937 4.9913 -1.2235 H 0 0 0 0 0 0 -7.4658 1.4855 -2.5349 H 0 0 0 0 0 0 -7.7957 2.1608 -4.9010 H 0 0 0 0 0 0 -9.5680 5.1391 -5.7145 H 0 0 0 0 0 0 -9.1943 2.8963 0.3337 H 0 0 0 0 0 0 -6.0839 2.9193 -1.3642 H 0 0 0 0 0 0 0.2931 1.3897 -0.1384 H 0 0 0 0 0 0 2.0939 3.0165 0.3574 H 0 0 0 0 0 0 1.5373 5.2519 1.2970 H 0 0 0 0 0 0 -0.8355 5.8582 1.7397 H 0 0 0 0 0 0 -2.6467 4.2405 1.2480 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC03977206 > 17_S_19_15_20_18 > 23.9357 > 5.21127e-05 > 1 > 17_S_19_15_20_18 > 17_S_19_15_20_18 > ZINC03977206-1798 $$$$ ZINC03977720 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 4.2803 1.3937 6.6874 C 0 0 0 0 0 0 4.5252 1.4557 5.1863 C 0 0 0 0 0 0 5.2129 0.6130 4.6188 O 0 0 0 0 0 0 3.8925 2.5023 4.5254 N 0 0 0 0 0 0 3.9971 2.8486 2.8528 S 0 0 0 0 0 0 5.4176 2.9700 2.4939 O 0 0 0 0 0 0 3.0752 3.9707 2.6208 O 0 0 0 0 0 0 3.3050 1.3844 2.0829 C 0 0 0 0 0 0 1.9125 1.2913 1.8970 C 0 0 0 0 0 0 1.3659 0.1476 1.2818 C 0 0 0 0 0 0 2.2068 -0.8959 0.8403 C 0 0 0 0 0 0 3.6034 -0.8015 1.0523 C 0 0 0 0 0 0 4.1532 0.3432 1.6618 C 0 0 0 0 0 0 1.6269 -2.0168 0.2445 N 0 0 0 0 0 0 1.9440 -2.4168 -0.9261 C 0 0 0 0 0 0 2.8109 -1.7792 -1.9516 C 0 0 0 0 0 0 2.8627 -0.3788 -2.1457 C 0 0 0 0 0 0 3.6956 0.1856 -3.1326 C 0 0 0 0 0 0 4.4879 -0.6474 -3.9583 C 0 0 0 0 0 0 4.4178 -2.0411 -3.7761 C 0 0 0 0 0 0 3.5889 -2.6048 -2.7899 C 0 0 0 0 0 0 5.1738 -2.8401 -4.5767 O 0 0 0 0 0 0 5.3345 -0.1945 -4.9487 O 0 0 0 0 0 0 5.4609 1.2095 -5.1235 C 0 0 0 0 0 0 3.2232 1.2326 6.8972 H 0 0 0 0 0 0 4.8445 0.5705 7.1266 H 0 0 0 0 0 0 4.6012 2.3188 7.1661 H 0 0 0 0 0 0 3.2431 3.1260 4.9931 H 0 0 0 0 0 0 1.2725 2.0980 2.2225 H 0 0 0 0 0 0 0.2970 0.0737 1.1412 H 0 0 0 0 0 0 4.2601 -1.6031 0.7456 H 0 0 0 0 0 0 5.2189 0.4242 1.8239 H 0 0 0 0 0 0 1.5253 -3.3745 -1.2471 H 0 0 0 0 0 0 2.2578 0.2769 -1.5366 H 0 0 0 0 0 0 3.7056 1.2596 -3.2362 H 0 0 0 0 0 0 3.5633 -3.6790 -2.6758 H 0 0 0 0 0 0 5.6689 -2.2886 -5.1683 H 0 0 0 0 0 0 4.5116 1.6622 -5.4129 H 0 0 0 0 0 0 5.8307 1.6929 -4.2180 H 0 0 0 0 0 0 6.1775 1.4106 -5.9198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03977720 > -29.0765 > 0.00018618 > 1 > ZINC03977720-1799 $$$$ ZINC03979716 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.9781 9.1916 2.1829 C 0 0 0 0 0 0 1.3439 7.7809 2.0497 N 0 0 0 0 0 0 1.5987 7.2434 0.7595 C 0 0 0 0 0 0 1.9395 5.9350 0.6600 C 0 0 0 0 0 0 2.0256 5.0563 1.8248 C 0 0 0 0 0 0 2.2789 3.8541 1.7332 O 0 0 0 0 0 0 1.7777 5.6822 2.9896 N 0 0 0 0 0 0 1.8311 5.1295 3.8282 H 0 0 0 0 0 0 1.4461 6.9895 3.1637 C 0 0 0 0 0 0 1.2487 7.4143 4.3000 O 0 0 0 0 0 0 2.1510 5.6613 -0.6907 N 0 0 0 0 0 0 1.8849 6.8327 -1.3050 C 0 0 0 0 0 0 1.5579 7.8433 -0.4952 N 0 0 0 0 0 0 2.5577 4.4209 -1.3344 C 0 0 0 0 0 0 1.3607 3.5098 -1.5953 C 0 0 0 0 0 0 0.8050 3.5336 -2.6918 O 0 0 0 0 0 0 0.9779 2.7271 -0.5760 N 0 0 0 0 0 0 -0.0753 1.8796 -0.6175 N 0 0 0 0 0 0 -0.3369 1.2235 0.4563 C 0 0 0 0 0 0 -1.4579 0.2744 0.5415 C 0 0 0 0 0 0 -2.3159 0.0369 -0.5561 C 0 0 0 0 0 0 -3.3831 -0.8765 -0.4479 C 0 0 0 0 0 0 -3.6119 -1.5715 0.7650 C 0 0 0 0 0 0 -2.7538 -1.3312 1.8557 C 0 0 0 0 0 0 -1.6867 -0.4182 1.7488 C 0 0 0 0 0 0 -4.6283 -2.4800 0.9603 O 0 0 0 0 0 0 -5.5099 -2.7410 -0.1221 C 0 0 0 0 0 0 0.0119 9.2903 2.6794 H 0 0 0 0 0 0 1.7211 9.7226 2.7792 H 0 0 0 0 0 0 0.9054 9.6958 1.2191 H 0 0 0 0 0 0 1.9443 6.9530 -2.3778 H 0 0 0 0 0 0 3.3035 3.9144 -0.7217 H 0 0 0 0 0 0 3.0397 4.6560 -2.2844 H 0 0 0 0 0 0 1.4733 2.7883 0.3085 H 0 0 0 0 0 0 0.2804 1.3605 1.3463 H 0 0 0 0 0 0 -2.1610 0.5558 -1.4920 H 0 0 0 0 0 0 -4.0112 -1.0245 -1.3128 H 0 0 0 0 0 0 -2.9194 -1.8561 2.7852 H 0 0 0 0 0 0 -1.0461 -0.2561 2.6034 H 0 0 0 0 0 0 -6.0442 -1.8403 -0.4273 H 0 0 0 0 0 0 -4.9771 -3.1542 -0.9796 H 0 0 0 0 0 0 -6.2532 -3.4752 0.1884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC03979716 > -21.6256 > 0.000127893 > 1 > ZINC03979716-1800 $$$$ ZINC03979716 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.3827 10.0187 1.4768 C 0 0 0 0 0 0 1.7602 8.6324 1.7710 N 0 0 0 0 0 0 1.7930 7.6530 0.7453 C 0 0 0 0 0 0 2.1410 6.3770 1.0109 C 0 0 0 0 0 0 2.4786 5.9782 2.4126 C 0 0 0 0 0 0 2.7780 4.8272 2.7143 O 0 0 0 0 0 0 2.4158 6.9900 3.2969 N 0 0 0 0 0 0 2.6382 6.7647 4.2541 H 0 0 0 0 0 0 2.0791 8.2802 3.0542 C 0 0 0 0 0 0 2.0665 9.0900 3.9721 O 0 0 0 0 0 0 2.0667 5.6632 -0.1592 N 0 0 0 0 0 0 1.6613 6.5070 -1.1370 C 0 0 0 0 0 0 2.3087 4.2249 -0.4106 C 0 0 0 0 0 0 1.0009 3.4750 -0.6891 C 0 0 0 0 0 0 0.1767 3.9915 -1.4455 O 0 0 0 0 0 0 0.8177 2.3004 -0.0700 N 0 0 0 0 0 0 -0.3010 1.5514 -0.2103 N 0 0 0 0 0 0 -0.3542 0.4365 0.4287 C 0 0 0 0 0 0 -1.5196 -0.4586 0.3496 C 0 0 0 0 0 0 -2.6420 -0.1509 -0.4527 C 0 0 0 0 0 0 -3.7445 -1.0265 -0.5099 C 0 0 0 0 0 0 -3.7438 -2.2296 0.2375 C 0 0 0 0 0 0 -2.6234 -2.5312 1.0353 C 0 0 0 0 0 0 -1.5204 -1.6576 1.0930 C 0 0 0 0 0 0 -4.7748 -3.1422 0.2428 O 0 0 0 0 0 0 -5.9120 -2.8759 -0.5653 C 0 0 0 0 0 0 0.4815 10.2937 2.0285 H 0 0 0 0 0 0 2.1754 10.7053 1.7817 H 0 0 0 0 0 0 1.1885 10.1956 0.4198 H 0 0 0 0 0 0 1.4610 6.2277 -2.1639 H 0 0 0 0 0 0 2.8415 3.7855 0.4319 H 0 0 0 0 0 0 2.9607 4.1327 -1.2806 H 0 0 0 0 0 0 1.5268 1.9222 0.5410 H 0 0 0 0 0 0 0.4811 0.1226 1.0571 H 0 0 0 0 0 0 -2.6664 0.7602 -1.0336 H 0 0 0 0 0 0 -4.5792 -0.7516 -1.1363 H 0 0 0 0 0 0 -2.6137 -3.4472 1.6084 H 0 0 0 0 0 0 -0.6768 -1.9208 1.7144 H 0 0 0 0 0 0 -6.4114 -1.9554 -0.2602 H 0 0 0 0 0 0 -5.6449 -2.8105 -1.6209 H 0 0 0 0 0 0 -6.6285 -3.6902 -0.4572 H 0 0 0 0 0 0 1.4933 7.7299 -0.5898 N 0 3 0 0 0 0 1.1661 8.5481 -1.0910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 12 42 2 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 34 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 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 42 43 1 0 0 0 M CHG 1 42 1 M END > ZINC03979716 > 11.0412 > 9.74273e-05 > 1 > ZINC03979716-1801 $$$$ ZINC03979721 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.4785 10.6224 0.3955 C 0 0 0 0 0 0 0.4687 9.4618 0.1696 C 0 0 0 0 0 0 1.8187 9.7104 -0.1556 C 0 0 0 0 0 0 2.7044 8.6375 -0.3692 C 0 0 0 0 0 0 2.2326 7.3190 -0.2577 C 0 0 0 0 0 0 0.8628 7.0387 0.0696 C 0 0 0 0 0 0 -0.0026 8.1352 0.2787 C 0 0 0 0 0 0 0.7540 5.6142 0.0919 C 0 0 0 0 0 0 1.9487 5.0731 -0.1947 C 0 0 0 0 0 0 2.8613 6.0864 -0.4102 N 0 0 0 0 0 0 3.8262 5.8972 -0.6406 H 0 0 0 0 0 0 2.1783 3.6306 -0.2524 C 0 0 0 0 0 0 3.3057 3.1973 -0.5127 O 0 0 0 0 0 0 1.0575 2.8674 -0.0189 N 0 0 0 0 0 0 -0.1876 3.3971 0.2858 C 0 0 0 0 0 0 -1.1860 2.7006 0.4690 O 0 0 0 0 0 0 -0.3229 4.7461 0.3448 N 0 0 0 0 0 0 -1.2290 5.1294 0.5678 H 0 0 0 0 0 0 1.1992 1.4927 0.0171 N 0 0 0 0 0 0 1.2233 0.7835 -1.0654 C 0 0 0 0 0 0 1.0085 1.3047 -2.4243 C 0 0 0 0 0 0 2.0531 1.2412 -3.3689 C 0 0 0 0 0 0 1.8617 1.7527 -4.6662 C 0 0 0 0 0 0 0.6257 2.3248 -5.0170 C 0 0 0 0 0 0 -0.4329 2.3909 -4.0907 C 0 0 0 0 0 0 -0.2349 1.8653 -2.7912 C 0 0 0 0 0 0 -1.6047 2.9741 -4.5271 O 0 0 0 0 0 0 -2.6617 3.1224 -3.5888 C 0 0 0 0 0 0 0.4303 2.8288 -6.2647 O 0 0 0 0 0 0 -0.9491 10.9129 -0.5442 H 0 0 0 0 0 0 -1.2625 10.3561 1.1050 H 0 0 0 0 0 0 0.0528 11.4873 0.7942 H 0 0 0 0 0 0 2.1794 10.7262 -0.2427 H 0 0 0 0 0 0 3.7370 8.8306 -0.6175 H 0 0 0 0 0 0 -1.0358 7.9449 0.5245 H 0 0 0 0 0 0 1.4287 -0.2832 -0.9720 H 0 0 0 0 0 0 3.0095 0.8164 -3.0980 H 0 0 0 0 0 0 2.6625 1.7130 -5.3902 H 0 0 0 0 0 0 -1.0265 1.8805 -2.0576 H 0 0 0 0 0 0 -2.3546 3.7232 -2.7312 H 0 0 0 0 0 0 -3.4984 3.6330 -4.0655 H 0 0 0 0 0 0 -3.0232 2.1543 -3.2394 H 0 0 0 0 0 0 -0.4538 3.1668 -6.3191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC03979721 > 18.3065 > 6.91687e-05 > 1 > ZINC03979721-1802 $$$$ ZINC03979727 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 4.0815 7.8534 1.6830 C 0 0 0 0 0 0 3.7167 6.4488 1.2482 C 0 0 0 0 0 0 4.7333 5.5359 0.8968 C 0 0 0 0 0 0 4.4022 4.2282 0.4948 C 0 0 0 0 0 0 3.0528 3.8402 0.4483 C 0 0 0 0 0 0 1.9992 4.7490 0.8031 C 0 0 0 0 0 0 2.3616 6.0545 1.2022 C 0 0 0 0 0 0 0.7840 4.0160 0.6382 C 0 0 0 0 0 0 1.0687 2.7724 0.2202 C 0 0 0 0 0 0 2.4377 2.6418 0.0974 N 0 0 0 0 0 0 2.8671 1.7794 -0.2058 H 0 0 0 0 0 0 0.0431 1.7663 -0.0496 C 0 0 0 0 0 0 0.3730 0.6433 -0.4448 O 0 0 0 0 0 0 -1.2446 2.2026 0.1419 N 0 0 0 0 0 0 -1.5714 3.4756 0.5934 C 0 0 0 0 0 0 -2.7307 3.8450 0.7814 O 0 0 0 0 0 0 -0.5671 4.3585 0.8251 N 0 0 0 0 0 0 -0.8073 5.2841 1.1465 H 0 0 0 0 0 0 -2.2576 1.2789 -0.0336 N 0 0 0 0 0 0 -2.9977 1.2778 -1.0953 C 0 0 0 0 0 0 -2.8162 2.1627 -2.2562 C 0 0 0 0 0 0 -3.8213 3.1145 -2.5693 C 0 0 0 0 0 0 -3.6711 3.9902 -3.6692 C 0 0 0 0 0 0 -2.5017 3.8801 -4.4374 C 0 0 0 0 0 0 -1.5262 2.9507 -4.1425 C 0 0 0 0 0 0 -1.6516 2.0688 -3.0583 C 0 0 0 0 0 0 -0.5111 3.0571 -5.0365 O 0 0 0 0 0 0 -0.8773 4.0933 -5.9115 C 0 0 0 0 0 0 -2.1295 4.5999 -5.5253 O 0 0 0 0 0 0 4.2256 7.8876 2.7632 H 0 0 0 0 0 0 5.0038 8.1831 1.2037 H 0 0 0 0 0 0 3.2959 8.5618 1.4183 H 0 0 0 0 0 0 5.7714 5.8362 0.9355 H 0 0 0 0 0 0 5.1818 3.5319 0.2261 H 0 0 0 0 0 0 1.5837 6.7510 1.4743 H 0 0 0 0 0 0 -3.8319 0.5769 -1.1345 H 0 0 0 0 0 0 -4.7052 3.1880 -1.9510 H 0 0 0 0 0 0 -4.4259 4.7242 -3.9098 H 0 0 0 0 0 0 -0.8791 1.3426 -2.8496 H 0 0 0 0 0 0 -0.1319 4.8886 -5.8693 H 0 0 0 0 0 0 -0.9363 3.7086 -6.9305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC03979727 > 37.3903 > 0.000111669 > 1 > ZINC03979727-1803 $$$$ ZINC03979731 3D Structure written by MMmdl. 42 46 0 0 1 0 999 V2000 5.3346 8.1773 1.1151 C 0 0 0 0 0 0 3.9748 7.7742 1.0435 O 0 0 0 0 0 0 3.7000 6.4404 0.8424 C 0 0 0 0 0 0 4.6901 5.4354 0.6965 C 0 0 0 0 0 0 4.3193 4.0923 0.4931 C 0 0 0 0 0 0 2.9583 3.7523 0.4354 C 0 0 0 0 0 0 1.9332 4.7456 0.5799 C 0 0 0 0 0 0 2.3377 6.0824 0.7822 C 0 0 0 0 0 0 0.6944 4.0429 0.4686 C 0 0 0 0 0 0 0.9405 2.7378 0.2732 C 0 0 0 0 0 0 2.3064 2.5368 0.2490 N 0 0 0 0 0 0 2.7083 1.6197 0.1163 H 0 0 0 0 0 0 -0.1171 1.7411 0.1134 C 0 0 0 0 0 0 0.1795 0.5579 -0.0829 O 0 0 0 0 0 0 -1.3907 2.2509 0.1679 N 0 0 0 0 0 0 -1.6790 3.5923 0.3877 C 0 0 0 0 0 0 -2.8274 4.0304 0.4523 O 0 0 0 0 0 0 -0.6465 4.4627 0.5243 N 0 0 0 0 0 0 -0.8591 5.4372 0.6775 H 0 0 0 0 0 0 -2.4376 1.3518 0.0986 N 0 0 0 0 0 0 -3.1106 1.1820 -0.9934 C 0 0 0 0 0 0 -2.8085 1.8266 -2.2800 C 0 0 0 0 0 0 -1.6332 1.4823 -3.0007 C 0 0 0 0 0 0 -1.3312 2.1071 -4.2322 C 0 0 0 0 0 0 -2.2324 3.0689 -4.7145 C 0 0 0 0 0 0 -3.3785 3.4001 -4.0217 C 0 0 0 0 0 0 -3.7018 2.7947 -2.7971 C 0 0 0 0 0 0 -4.0648 4.3494 -4.7067 O 0 0 0 0 0 0 -3.3089 4.6125 -5.8610 C 0 0 0 0 0 0 -2.1635 3.7990 -5.8556 O 0 0 0 0 0 0 5.8501 7.6952 1.9468 H 0 0 0 0 0 0 5.8638 7.9612 0.1860 H 0 0 0 0 0 0 5.3822 9.2539 1.2781 H 0 0 0 0 0 0 5.7428 5.6716 0.7371 H 0 0 0 0 0 0 5.0784 3.3332 0.3830 H 0 0 0 0 0 0 1.5875 6.8493 0.8938 H 0 0 0 0 0 0 -3.9758 0.5193 -0.9631 H 0 0 0 0 0 0 -0.9598 0.7328 -2.6084 H 0 0 0 0 0 0 -0.4398 1.8547 -4.7871 H 0 0 0 0 0 0 -4.5973 3.0777 -2.2628 H 0 0 0 0 0 0 -3.9071 4.3975 -6.7474 H 0 0 0 0 0 0 -3.0125 5.6622 -5.8724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 M END > ZINC03979731 > 34.9029 > 0.000134081 > 1 > ZINC03979731-1804 $$$$ ZINC03979735 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.3600 8.7529 1.5172 C 0 0 0 0 0 0 3.0916 7.2694 1.3670 C 0 0 0 0 0 0 4.1544 6.3485 1.4788 C 0 0 0 0 0 0 3.9121 4.9684 1.3445 C 0 0 0 0 0 0 2.6044 4.5169 1.1002 C 0 0 0 0 0 0 1.5048 5.4330 0.9844 C 0 0 0 0 0 0 1.7782 6.8117 1.1236 C 0 0 0 0 0 0 0.3520 4.6248 0.7414 C 0 0 0 0 0 0 0.7135 3.3326 0.7116 C 0 0 0 0 0 0 2.0745 3.2415 0.9254 N 0 0 0 0 0 0 2.5532 2.3525 0.9489 H 0 0 0 0 0 0 -0.2331 2.2436 0.4773 C 0 0 0 0 0 0 0.1746 1.0782 0.4374 O 0 0 0 0 0 0 -1.5289 2.6489 0.2732 N 0 0 0 0 0 0 -1.9403 3.9763 0.3302 C 0 0 0 0 0 0 -3.1102 4.3291 0.1909 O 0 0 0 0 0 0 -1.0041 4.9361 0.5418 N 0 0 0 0 0 0 -1.3071 5.8976 0.5783 H 0 0 0 0 0 0 -2.4761 1.6520 0.1354 N 0 0 0 0 0 0 -3.0911 1.4103 -0.9800 C 0 0 0 0 0 0 -2.8297 2.0311 -2.2975 C 0 0 0 0 0 0 -1.5138 2.1607 -2.7970 C 0 0 0 0 0 0 -1.2772 2.7579 -4.0488 C 0 0 0 0 0 0 -2.3548 3.2207 -4.8260 C 0 0 0 0 0 0 -3.6833 3.0731 -4.3594 C 0 0 0 0 0 0 -3.9084 2.4703 -3.1047 C 0 0 0 0 0 0 -5.2087 2.3358 -2.7114 O 0 0 0 0 0 0 -4.8036 3.4795 -5.0560 O 0 0 0 0 0 0 -4.6152 4.1101 -6.3146 C 0 0 0 0 0 0 3.2625 9.0492 2.5620 H 0 0 0 0 0 0 4.3675 9.0029 1.1829 H 0 0 0 0 0 0 2.6566 9.3401 0.9262 H 0 0 0 0 0 0 5.1597 6.6983 1.6697 H 0 0 0 0 0 0 4.7270 4.2660 1.4308 H 0 0 0 0 0 0 0.9639 7.5151 1.0425 H 0 0 0 0 0 0 -3.9052 0.6855 -0.9496 H 0 0 0 0 0 0 -0.6752 1.7857 -2.2304 H 0 0 0 0 0 0 -0.2657 2.8550 -4.4165 H 0 0 0 0 0 0 -2.1367 3.6736 -5.7809 H 0 0 0 0 0 0 -5.7606 2.7447 -3.3646 H 0 0 0 0 0 0 -4.1263 3.4429 -7.0257 H 0 0 0 0 0 0 -5.5856 4.3803 -6.7310 H 0 0 0 0 0 0 -4.0318 5.0269 -6.2182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 28 29 1 0 0 0 29 41 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 M END > ZINC03979735 > 30.0617 > 0.000108027 > 1 > ZINC03979735-1805 $$$$ ZINC03979754 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.4442 -8.8225 -0.0265 C 0 0 0 0 0 0 2.7395 -7.4336 0.0007 O 0 0 0 0 0 0 1.6916 -6.5430 -0.0583 C 0 0 0 0 0 0 0.3278 -6.9213 -0.1498 C 0 0 0 0 0 0 -0.6824 -5.9418 -0.2059 C 0 0 0 0 0 0 -0.3303 -4.5832 -0.1702 C 0 0 0 0 0 0 1.0400 -4.1685 -0.0773 C 0 0 0 0 0 0 2.0285 -5.1744 -0.0234 C 0 0 0 0 0 0 1.0126 -2.7402 -0.0647 C 0 0 0 0 0 0 -0.2599 -2.3202 -0.1441 C 0 0 0 0 0 0 -1.0928 -3.4195 -0.2094 N 0 0 0 0 0 0 -2.0968 -3.3254 -0.2680 H 0 0 0 0 0 0 -0.6345 -0.9071 -0.1594 C 0 0 0 0 0 0 -1.8246 -0.5889 -0.2569 O 0 0 0 0 0 0 0.4263 -0.0378 -0.0932 N 0 0 0 0 0 0 1.7522 -0.4400 0.0066 C 0 0 0 0 0 0 2.6907 0.3533 0.0792 O 0 0 0 0 0 0 2.0270 -1.7693 0.0106 N 0 0 0 0 0 0 2.9917 -2.0583 0.0765 H 0 0 0 0 0 0 0.1401 1.3120 -0.0261 N 0 0 0 0 0 0 0.2133 2.0669 -1.0742 C 0 0 0 0 0 0 0.5171 1.5918 -2.4322 C 0 0 0 0 0 0 -0.4351 0.8481 -3.1626 C 0 0 0 0 0 0 -0.1330 0.3863 -4.4586 C 0 0 0 0 0 0 1.1232 0.6702 -5.0301 C 0 0 0 0 0 0 2.0731 1.4154 -4.3067 C 0 0 0 0 0 0 1.7706 1.8776 -3.0110 C 0 0 0 0 0 0 1.4297 0.2286 -6.2819 O 0 0 0 0 0 0 1.8282 -9.1158 0.8245 H 0 0 0 0 0 0 1.9419 -9.1051 -0.9526 H 0 0 0 0 0 0 3.3739 -9.3887 0.0296 H 0 0 0 0 0 0 0.0318 -7.9591 -0.1785 H 0 0 0 0 0 0 -1.7180 -6.2376 -0.2750 H 0 0 0 0 0 0 3.0666 -4.8905 0.0466 H 0 0 0 0 0 0 0.0464 3.1369 -0.9486 H 0 0 0 0 0 0 -1.4011 0.6302 -2.7284 H 0 0 0 0 0 0 -0.8724 -0.1827 -5.0027 H 0 0 0 0 0 0 3.0375 1.6297 -4.7443 H 0 0 0 0 0 0 2.5110 2.4373 -2.4568 H 0 0 0 0 0 0 0.7395 -0.2644 -6.6976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 27 39 1 0 0 0 28 40 1 0 0 0 M END > ZINC03979754 > 19.6661 > 5.83213e-05 > 1 > ZINC03979754-1806 $$$$ ZINC03979757 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.6305 -2.2113 6.3157 C 0 0 0 0 0 0 -1.3119 -2.0826 5.0761 O 0 0 0 0 0 0 -1.1754 -0.8981 4.3804 C 0 0 0 0 0 0 -0.4189 0.2107 4.8305 C 0 0 0 0 0 0 -0.3544 1.3835 4.0559 C 0 0 0 0 0 0 -1.0283 1.4541 2.8229 C 0 0 0 0 0 0 -1.7640 0.3483 2.3394 C 0 0 0 0 0 0 -1.8491 -0.8147 3.1445 C 0 0 0 0 0 0 -2.5789 -1.9049 2.7669 O 0 0 0 0 0 0 -2.4721 0.4080 1.0415 C 0 0 0 0 0 0 -2.0052 0.8462 -0.0858 N 0 0 0 0 0 0 -0.6880 1.2267 -0.2591 N 0 0 0 0 0 0 -0.4548 2.5639 -0.4647 C 0 0 0 0 0 0 -1.2978 3.4641 -0.3946 O 0 0 0 0 0 0 0.9415 2.9017 -0.7359 C 0 0 0 0 0 0 1.9195 1.9845 -0.7965 C 0 0 0 0 0 0 3.1617 2.6349 -1.0705 C 0 0 0 0 0 0 4.5069 2.2417 -1.2483 C 0 0 0 0 0 0 5.5090 3.1981 -1.5153 C 0 0 0 0 0 0 5.1839 4.5661 -1.6096 C 0 0 0 0 0 0 3.8516 4.9879 -1.4367 C 0 0 0 0 0 0 2.8538 4.0345 -1.1706 C 0 0 0 0 0 0 1.4833 4.1522 -0.9577 N 0 0 0 0 0 0 0.9151 4.9872 -0.9610 H 0 0 0 0 0 0 1.5746 0.6369 -0.5935 N 0 0 0 0 0 0 2.2859 -0.0760 -0.6527 H 0 0 0 0 0 0 0.2973 0.2490 -0.3478 C 0 0 0 0 0 0 0.0738 -0.9522 -0.2072 O 0 0 0 0 0 0 -0.8266 -3.1986 6.7337 H 0 0 0 0 0 0 0.4489 -2.1159 6.1895 H 0 0 0 0 0 0 -0.9769 -1.4727 7.0398 H 0 0 0 0 0 0 0.1102 0.1914 5.7707 H 0 0 0 0 0 0 0.2084 2.2347 4.4116 H 0 0 0 0 0 0 -0.9902 2.3734 2.2586 H 0 0 0 0 0 0 -2.4525 -2.5859 3.4140 H 0 0 0 0 0 0 -3.4913 0.0206 1.0382 H 0 0 0 0 0 0 4.7651 1.1962 -1.1791 H 0 0 0 0 0 0 6.5340 2.8805 -1.6501 H 0 0 0 0 0 0 5.9589 5.2917 -1.8157 H 0 0 0 0 0 0 3.6022 6.0357 -1.5097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC03979757 > 33.4271 > 6.29762e-05 > 1 > ZINC03979757-1807 $$$$ ZINC03979785 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6232 9.0962 1.6805 C 0 0 0 0 0 0 3.3189 8.5953 1.4262 O 0 0 0 0 0 0 3.1528 7.2329 1.3211 C 0 0 0 0 0 0 4.2059 6.2900 1.4367 C 0 0 0 0 0 0 3.9462 4.9113 1.3147 C 0 0 0 0 0 0 2.6335 4.4738 1.0773 C 0 0 0 0 0 0 1.5467 5.4025 0.9561 C 0 0 0 0 0 0 1.8401 6.7772 1.0828 C 0 0 0 0 0 0 0.3827 4.6081 0.7221 C 0 0 0 0 0 0 0.7270 3.3112 0.7019 C 0 0 0 0 0 0 2.0872 3.2042 0.9140 N 0 0 0 0 0 0 2.5528 2.3081 0.9432 H 0 0 0 0 0 0 -0.2344 2.2329 0.4780 C 0 0 0 0 0 0 0.1589 1.0623 0.4458 O 0 0 0 0 0 0 -1.5252 2.6535 0.2745 N 0 0 0 0 0 0 -1.9191 3.9866 0.3224 C 0 0 0 0 0 0 -3.0848 4.3533 0.1844 O 0 0 0 0 0 0 -0.9696 4.9358 0.5231 N 0 0 0 0 0 0 -1.2602 5.9017 0.5528 H 0 0 0 0 0 0 -2.4853 1.6675 0.1473 N 0 0 0 0 0 0 -3.1100 1.4274 -0.9631 C 0 0 0 0 0 0 -2.8492 2.0381 -2.2855 C 0 0 0 0 0 0 -1.5348 2.1510 -2.7927 C 0 0 0 0 0 0 -1.2988 2.7394 -4.0488 C 0 0 0 0 0 0 -2.3757 3.2099 -4.8224 C 0 0 0 0 0 0 -3.7030 3.0788 -4.3478 C 0 0 0 0 0 0 -3.9276 2.4846 -3.0890 C 0 0 0 0 0 0 -5.2271 2.3659 -2.6878 O 0 0 0 0 0 0 -4.8228 3.4939 -5.0402 O 0 0 0 0 0 0 -4.6344 4.1205 -6.3008 C 0 0 0 0 0 0 5.0142 8.7266 2.6294 H 0 0 0 0 0 0 5.3138 8.8357 0.8773 H 0 0 0 0 0 0 4.5849 10.1837 1.7417 H 0 0 0 0 0 0 5.2234 6.6013 1.6194 H 0 0 0 0 0 0 4.7527 4.1998 1.4044 H 0 0 0 0 0 0 1.0414 7.4969 0.9964 H 0 0 0 0 0 0 -3.9326 0.7127 -0.9239 H 0 0 0 0 0 0 -0.6972 1.7701 -2.2286 H 0 0 0 0 0 0 -0.2884 2.8239 -4.4228 H 0 0 0 0 0 0 -2.1581 3.6559 -5.7807 H 0 0 0 0 0 0 -5.7782 2.7787 -3.3393 H 0 0 0 0 0 0 -4.0408 5.0312 -6.2090 H 0 0 0 0 0 0 -4.1564 3.4470 -7.0135 H 0 0 0 0 0 0 -5.6041 4.4004 -6.7125 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 18 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 41 1 0 0 0 29 30 1 0 0 0 30 42 1 0 0 0 30 43 1 0 0 0 30 44 1 0 0 0 M END > ZINC03979785 > 27.4132 > 6.17127e-05 > 1 > ZINC03979785-1808 $$$$ ZINC03979959 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3071 -5.5813 -2.8685 C 0 0 0 0 0 0 3.6375 -5.2738 -2.5295 C 0 0 0 0 0 0 3.9407 -4.0472 -1.9072 C 0 0 0 0 0 0 2.9193 -3.1129 -1.6158 C 0 0 0 0 0 0 1.5829 -3.4338 -1.9619 C 0 0 0 0 0 0 1.2810 -4.6613 -2.5846 C 0 0 0 0 0 0 3.2835 -1.8237 -0.9549 C 0 0 0 0 0 0 4.4425 -1.5390 -0.6490 O 0 0 0 0 0 0 2.1409 -0.8446 -0.6606 C 0 0 0 0 0 0 2.6888 0.7013 0.1329 S 0 0 0 0 0 0 1.2017 1.6397 0.3657 C 0 0 0 0 0 0 1.2030 2.8879 0.8877 C 0 0 0 0 0 0 -0.1097 3.6527 1.0903 C 0 0 0 0 0 0 -0.3263 4.6146 -0.1127 C 0 0 0 0 0 0 -0.6303 5.9955 0.4695 C 0 0 0 0 0 0 0.1209 6.0097 1.7944 C 0 0 0 0 0 0 -0.0720 4.5919 2.3288 C 0 0 0 0 0 0 -1.2714 2.6238 1.2408 C 0 0 2 0 0 0 -1.1368 1.4174 0.2880 C 0 0 0 0 0 0 0.0325 0.9956 -0.0610 N 0 0 0 0 0 0 -2.3020 0.8011 -0.1220 N 0 0 0 0 0 0 -2.6179 3.2259 1.1557 C 0 0 0 0 0 0 -3.6781 3.6881 1.0887 N 0 0 0 0 0 0 2.4220 3.4943 1.3308 C 0 0 0 0 0 0 3.3806 4.0225 1.7101 N 0 0 0 0 0 0 2.0750 -6.5224 -3.3462 H 0 0 0 0 0 0 4.4279 -5.9782 -2.7464 H 0 0 0 0 0 0 4.9685 -3.8252 -1.6528 H 0 0 0 0 0 0 0.7689 -2.7537 -1.7602 H 0 0 0 0 0 0 0.2598 -4.8992 -2.8459 H 0 0 0 0 0 0 1.4170 -1.3335 -0.0096 H 0 0 0 0 0 0 1.6382 -0.5963 -1.5948 H 0 0 0 0 0 0 0.5817 4.6895 -0.7145 H 0 0 0 0 0 0 -1.1105 4.2837 -0.7952 H 0 0 0 0 0 0 -1.7021 6.0976 0.6496 H 0 0 0 0 0 0 -0.3281 6.8074 -0.1935 H 0 0 0 0 0 0 -0.2512 6.7722 2.4801 H 0 0 0 0 0 0 1.1806 6.2074 1.6224 H 0 0 0 0 0 0 -1.0272 4.5618 2.8553 H 0 0 0 0 0 0 0.6821 4.3235 3.0704 H 0 0 0 0 0 0 -1.2163 2.2133 2.2496 H 0 0 0 0 0 0 -2.3012 0.0124 -0.7513 H 0 0 0 0 0 0 -3.2380 1.1164 0.1033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 3 0 0 0 24 25 3 0 0 0 M END > ZINC03979959 > 72.9969 > 7.7076e-05 > 1 > 18_S_19_22_13_41 > 18_S_19_22_13_41 > ZINC03979959-1809 $$$$ ZINC03979959 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.3837 -5.8646 -1.8415 C 0 0 0 0 0 0 3.6985 -5.3851 -1.9850 C 0 0 0 0 0 0 3.9661 -4.0094 -1.8451 C 0 0 0 0 0 0 2.9242 -3.0961 -1.5599 C 0 0 0 0 0 0 1.6035 -3.5908 -1.4182 C 0 0 0 0 0 0 1.3374 -4.9674 -1.5584 C 0 0 0 0 0 0 3.2506 -1.6455 -1.4201 C 0 0 0 0 0 0 4.3926 -1.2047 -1.5574 O 0 0 0 0 0 0 2.0910 -0.6974 -1.0996 C 0 0 0 0 0 0 2.6071 1.0358 -0.8877 S 0 0 0 0 0 0 1.0382 1.8668 -0.5910 C 0 0 0 0 0 0 1.0402 3.3785 -0.3398 C 0 0 1 0 0 0 -0.1522 3.8424 0.5545 C 0 0 0 0 0 0 -0.3575 5.3766 0.4088 C 0 0 0 0 0 0 -0.5763 5.9224 1.8185 C 0 0 0 0 0 0 0.2992 5.0271 2.6854 C 0 0 0 0 0 0 0.1319 3.6370 2.0705 C 0 0 0 0 0 0 -1.4010 3.0422 0.1689 C 0 0 0 0 0 0 -1.2789 1.8198 -0.4041 C 0 0 0 0 0 0 -0.0506 1.1996 -0.6330 N 0 0 0 0 0 0 -2.3137 1.0066 -0.8128 N 0 0 0 0 0 0 -2.6851 3.6471 0.3630 C 0 0 0 0 0 0 -3.7356 4.1152 0.5024 N 0 0 0 0 0 0 2.3509 3.8679 0.1311 C 0 0 0 0 0 0 3.3752 4.2610 0.5021 N 0 0 0 0 0 0 2.1787 -6.9203 -1.9485 H 0 0 0 0 0 0 4.5041 -6.0719 -2.2024 H 0 0 0 0 0 0 4.9825 -3.6564 -1.9581 H 0 0 0 0 0 0 0.7739 -2.9345 -1.2015 H 0 0 0 0 0 0 0.3280 -5.3376 -1.4483 H 0 0 0 0 0 0 1.6008 -1.0281 -0.1843 H 0 0 0 0 0 0 1.3612 -0.7505 -1.9070 H 0 0 0 0 0 0 0.5446 5.8423 0.0086 H 0 0 0 0 0 0 -1.1618 5.6569 -0.2732 H 0 0 0 0 0 0 -1.6235 5.8163 2.1073 H 0 0 0 0 0 0 -0.3135 6.9776 1.9064 H 0 0 0 0 0 0 0.0189 5.0577 3.7392 H 0 0 0 0 0 0 1.3413 5.3445 2.6121 H 0 0 0 0 0 0 -0.7124 3.1459 2.5585 H 0 0 0 0 0 0 0.9990 3.0047 2.2673 H 0 0 0 0 0 0 0.9159 3.8362 -1.3212 H 0 0 0 0 0 0 -2.1361 0.0924 -1.2037 H 0 0 0 0 0 0 -3.2909 1.2502 -0.7044 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 3 0 0 0 24 25 3 0 0 0 M END > ZINC03979959 > 71.9748 > 6.15112e-05 > 1 > 12_S_11_24_13_41 > 12_S_11_24_13_41 > ZINC03979959-1810 $$$$ ZINC03980324 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -3.8387 -3.4183 -1.2820 C 0 0 0 0 0 0 -2.7914 -2.4824 -1.0733 O 0 0 0 0 0 0 -1.4939 -2.9509 -1.0284 C 0 0 0 0 0 0 -1.1410 -4.3174 -1.1787 C 0 0 0 0 0 0 0.2056 -4.7287 -1.1220 C 0 0 0 0 0 0 1.2265 -3.7843 -0.9137 C 0 0 0 0 0 0 0.8884 -2.4300 -0.7636 C 0 0 0 0 0 0 -0.4774 -1.9862 -0.8185 C 0 0 0 0 0 0 -0.4253 -0.5691 -0.6286 C 0 0 0 0 0 0 0.8515 -0.1847 -0.4711 C 0 0 0 0 0 0 1.6678 -1.2954 -0.5493 N 0 0 0 0 0 0 2.6716 -1.2273 -0.4596 H 0 0 0 0 0 0 1.2442 1.2068 -0.2527 C 0 0 0 0 0 0 2.4363 1.4945 -0.1021 O 0 0 0 0 0 0 0.1940 2.0912 -0.2109 N 0 0 0 0 0 0 -1.1351 1.7260 -0.3672 C 0 0 0 0 0 0 -2.0578 2.5405 -0.2845 O 0 0 0 0 0 0 -1.4260 0.4187 -0.5792 N 0 0 0 0 0 0 -2.3908 0.1370 -0.6885 H 0 0 0 0 0 0 0.4892 3.4353 -0.1048 N 0 0 0 0 0 0 0.4938 4.0288 1.0443 C 0 0 0 0 0 0 0.2343 3.3669 2.3338 C 0 0 0 0 0 0 1.3261 2.8190 3.0410 C 0 0 0 0 0 0 1.1296 2.2027 4.2918 C 0 0 0 0 0 0 -0.1624 2.1374 4.8461 C 0 0 0 0 0 0 -1.2566 2.6788 4.1449 C 0 0 0 0 0 0 -1.0690 3.2841 2.8871 C 0 0 0 0 0 0 -2.1694 3.7621 2.2309 O 0 0 0 0 0 0 -3.7333 -3.9271 -2.2412 H 0 0 0 0 0 0 -3.8776 -4.1581 -0.4813 H 0 0 0 0 0 0 -4.7938 -2.8933 -1.2914 H 0 0 0 0 0 0 -1.8904 -5.0774 -1.3402 H 0 0 0 0 0 0 0.4534 -5.7746 -1.2391 H 0 0 0 0 0 0 2.2582 -4.1007 -0.8703 H 0 0 0 0 0 0 0.7073 5.0974 1.0719 H 0 0 0 0 0 0 2.3218 2.8706 2.6222 H 0 0 0 0 0 0 1.9705 1.7856 4.8276 H 0 0 0 0 0 0 -0.3174 1.6701 5.8079 H 0 0 0 0 0 0 -2.2489 2.6213 4.5687 H 0 0 0 0 0 0 -2.1560 3.6031 1.2882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 40 1 0 0 0 M END > ZINC03980324 > 46.4819 > 4.95708e-05 > 1 > ZINC03980324-1811 $$$$ ZINC03982845 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.3282 1.3200 -2.4628 C 0 0 0 0 0 0 -0.7422 1.8721 -1.1803 C 0 0 0 0 0 0 -0.4950 1.0206 -0.0848 C 0 0 0 0 0 0 0.0422 1.5460 1.1057 C 0 0 0 0 0 0 0.3362 2.9199 1.2063 C 0 0 0 0 0 0 0.0979 3.7809 0.1086 C 0 0 0 0 0 0 -0.4489 3.2473 -1.0771 C 0 0 0 0 0 0 0.3498 5.1772 0.1235 N 0 0 0 0 0 0 1.0629 5.9417 0.9714 C 0 0 0 0 0 0 1.6566 5.4947 1.9583 O 0 0 0 0 0 0 1.1346 7.4601 0.6750 C 0 0 1 0 0 0 0.7029 7.9159 1.5664 H 0 0 0 0 0 0 2.6028 7.9579 0.6122 C 0 0 0 0 0 0 2.7737 9.4733 0.6307 C 0 0 0 0 0 0 3.3053 10.1160 1.7692 C 0 0 0 0 0 0 3.4607 11.5159 1.7822 C 0 0 0 0 0 0 3.0645 12.2739 0.6651 C 0 0 0 0 0 0 2.5172 11.6532 -0.4731 C 0 0 0 0 0 0 2.4038 10.2440 -0.4916 C 0 0 0 0 0 0 2.1193 12.4730 -1.5089 O 0 0 0 0 0 0 1.2063 11.9113 -2.4467 C 0 0 0 0 0 0 3.1853 13.6294 0.6606 O 0 0 0 0 0 0 0.3181 7.8742 -0.5316 C 0 0 0 0 0 0 -0.3998 8.0313 -2.5115 N 0 0 0 0 0 0 -1.1257 8.8358 -1.7302 N 0 0 0 0 0 0 -0.6873 8.7599 -0.4676 N 0 0 0 0 0 0 -2.4117 1.4403 -2.4614 H 0 0 0 0 0 0 -0.9259 1.8484 -3.3278 H 0 0 0 0 0 0 -1.0969 0.2609 -2.5768 H 0 0 0 0 0 0 -0.7193 -0.0339 -0.1506 H 0 0 0 0 0 0 0.2278 0.8974 1.9485 H 0 0 0 0 0 0 0.7363 3.2940 2.1359 H 0 0 0 0 0 0 -0.6427 3.9030 -1.9157 H 0 0 0 0 0 0 0.0102 5.7145 -0.6757 H 0 0 0 0 0 0 3.1765 7.5354 1.4373 H 0 0 0 0 0 0 3.0663 7.5758 -0.2980 H 0 0 0 0 0 0 3.5932 9.5395 2.6356 H 0 0 0 0 0 0 3.8680 12.0094 2.6513 H 0 0 0 0 0 0 2.0001 9.7357 -1.3551 H 0 0 0 0 0 0 1.6898 11.1652 -3.0786 H 0 0 0 0 0 0 0.3486 11.4526 -1.9505 H 0 0 0 0 0 0 0.8259 12.6965 -3.0991 H 0 0 0 0 0 0 2.8123 13.9184 -0.1621 H 0 0 0 0 0 0 0.5304 7.4120 -1.7790 N 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 26 2 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M CHG 1 44 -1 M END > ZINC03982845 > 11_S_9_23_13_12 > -4.8986 > 0.000116972 > 1 > 11_S_9_23_13_12 > 11_S_9_23_13_12 > ZINC03982845-1812 $$$$ ZINC03982846 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.5791 0.9240 2.1590 C 0 0 0 0 0 0 -0.8339 1.6132 1.0352 C 0 0 0 0 0 0 -0.3379 0.8686 -0.0537 C 0 0 0 0 0 0 0.3510 1.5203 -1.0943 C 0 0 0 0 0 0 0.5511 2.9139 -1.0496 C 0 0 0 0 0 0 0.0662 3.6676 0.0457 C 0 0 0 0 0 0 -0.6304 3.0076 1.0795 C 0 0 0 0 0 0 0.2110 5.0736 0.1708 N 0 0 0 0 0 0 0.9897 5.9493 -0.4912 C 0 0 0 0 0 0 1.7637 5.6262 -1.3989 O 0 0 0 0 0 0 0.8971 7.4386 -0.0784 C 0 0 2 0 0 0 0.5744 7.9383 -0.9920 H 0 0 0 0 0 0 2.2892 8.0226 0.2602 C 0 0 0 0 0 0 2.3350 9.5419 0.3526 C 0 0 0 0 0 0 1.9358 10.1978 1.5357 C 0 0 0 0 0 0 1.9999 11.6009 1.6219 C 0 0 0 0 0 0 2.4618 12.3477 0.5232 C 0 0 0 0 0 0 2.8515 11.7130 -0.6723 C 0 0 0 0 0 0 2.7866 10.2996 -0.7491 C 0 0 0 0 0 0 3.2797 12.5338 -1.6971 O 0 0 0 0 0 0 3.5715 11.9275 -2.9472 C 0 0 0 0 0 0 2.5396 13.7059 0.5839 O 0 0 0 0 0 0 -0.1216 7.6952 1.0091 C 0 0 0 0 0 0 -1.1689 7.5945 2.8381 N 0 0 0 0 0 0 -1.8530 8.3759 1.9969 N 0 0 0 0 0 0 -1.2071 8.4605 0.8272 N 0 0 0 0 0 0 -0.8943 0.6897 2.9741 H 0 0 0 0 0 0 -2.3679 1.5687 2.5486 H 0 0 0 0 0 0 -2.0397 -0.0023 1.8154 H 0 0 0 0 0 0 -0.4856 -0.2004 -0.0973 H 0 0 0 0 0 0 0.7269 0.9536 -1.9327 H 0 0 0 0 0 0 1.0732 3.3854 -1.8676 H 0 0 0 0 0 0 -1.0093 3.5805 1.9156 H 0 0 0 0 0 0 -0.2930 5.5217 0.9380 H 0 0 0 0 0 0 2.6262 7.6082 1.2111 H 0 0 0 0 0 0 3.0234 7.7012 -0.4787 H 0 0 0 0 0 0 1.5553 9.6249 2.3719 H 0 0 0 0 0 0 1.6823 12.0982 2.5258 H 0 0 0 0 0 0 3.0770 9.7725 -1.6439 H 0 0 0 0 0 0 4.4135 11.2385 -2.8681 H 0 0 0 0 0 0 2.7055 11.3959 -3.3446 H 0 0 0 0 0 0 3.8436 12.6988 -3.6674 H 0 0 0 0 0 0 2.8229 14.0016 -0.2694 H 0 0 0 0 0 0 -0.0584 7.1536 2.2404 N 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 26 2 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 M CHG 1 44 -1 M END > ZINC03982846 > 11_R_9_23_13_12 > -0.116958 > 8.09496e-05 > 1 > 11_R_9_23_13_12 > 11_R_9_23_13_12 > ZINC03982846-1813 $$$$ ZINC03982892 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0693 1.0230 -0.1809 C 0 0 0 0 0 0 -0.3316 1.4982 1.2167 C 0 0 0 0 0 0 -1.0674 2.7055 1.0838 O 0 0 0 0 0 0 -1.5239 3.3224 2.2279 C 0 0 0 0 0 0 -1.3283 2.8219 3.5392 C 0 0 0 0 0 0 -1.8353 3.5207 4.6519 C 0 0 0 0 0 0 -2.5512 4.7213 4.4739 C 0 0 0 0 0 0 -2.7326 5.2325 3.1722 C 0 0 0 0 0 0 -2.2266 4.5319 2.0612 C 0 0 0 0 0 0 -3.0564 5.4048 5.5839 N 0 0 0 0 0 0 -4.2875 5.2381 5.9563 C 0 0 0 0 0 0 -5.0710 5.8170 7.0475 C 0 0 0 0 0 0 -4.6529 6.6959 8.0156 C 0 0 0 0 0 0 -5.4444 7.3173 9.1136 C 0 0 0 0 0 0 -6.7951 7.2231 9.5261 C 0 0 0 0 0 0 -7.2299 7.9765 10.6404 C 0 0 0 0 0 0 -6.3348 8.8175 11.3401 C 0 0 0 0 0 0 -4.9894 8.9149 10.9315 C 0 0 0 0 0 0 -4.5910 8.1530 9.8208 C 0 0 0 0 0 0 -3.3331 8.0875 9.2479 N 0 0 0 0 0 0 -3.2921 7.2463 8.2121 C 0 0 0 0 0 0 -2.2386 7.0213 7.6328 O 0 0 0 0 0 0 -6.7313 5.2170 6.9967 S 0 0 0 0 0 0 -6.4102 4.1970 5.5853 C 0 0 0 0 0 0 -7.2475 3.4780 5.0500 O 0 0 0 0 0 0 -5.0991 4.3691 5.2313 N 0 0 0 0 0 0 0.6388 0.0951 -0.1300 H 0 0 0 0 0 0 0.6854 1.7686 -0.6836 H 0 0 0 0 0 0 -0.8109 0.8440 -0.7987 H 0 0 0 0 0 0 -0.9388 0.7336 1.7038 H 0 0 0 0 0 0 0.5633 1.6617 1.8193 H 0 0 0 0 0 0 -0.7884 1.9057 3.7207 H 0 0 0 0 0 0 -1.6703 3.1325 5.6467 H 0 0 0 0 0 0 -3.2582 6.1643 3.0208 H 0 0 0 0 0 0 -2.3722 4.9283 1.0671 H 0 0 0 0 0 0 -7.5199 6.6010 9.0309 H 0 0 0 0 0 0 -8.2599 7.9088 10.9608 H 0 0 0 0 0 0 -6.6828 9.3871 12.1900 H 0 0 0 0 0 0 -4.2950 9.5539 11.4576 H 0 0 0 0 0 0 -2.5302 8.5863 9.5956 H 0 0 0 0 0 0 -4.7509 3.8594 4.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03982892 > 9.6577 > 0.000116697 > 1 > ZINC03982892-1814 $$$$ ZINC03982893 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.9474 -6.5632 -0.1306 C 0 0 0 0 0 0 0.7909 -5.1036 -0.5604 C 0 0 0 0 0 0 0.5873 -4.3150 0.6029 O 0 0 0 0 0 0 0.4228 -2.9556 0.4520 C 0 0 0 0 0 0 0.2207 -2.2053 1.6270 C 0 0 0 0 0 0 0.0455 -0.8098 1.5721 C 0 0 0 0 0 0 0.0803 -0.1409 0.3323 C 0 0 0 0 0 0 0.2666 -0.8847 -0.8512 C 0 0 0 0 0 0 0.4413 -2.2809 -0.7940 C 0 0 0 0 0 0 -0.0903 1.2450 0.2771 N 0 0 0 0 0 0 0.9391 2.0316 0.2866 C 0 0 0 0 0 0 1.0333 3.4819 0.2492 C 0 0 0 0 0 0 -0.0080 4.3633 0.0918 C 0 0 0 0 0 0 -1.4648 4.2059 -0.1987 C 0 0 0 0 0 0 -2.2902 3.1362 -0.6209 C 0 0 0 0 0 0 -3.6735 3.3567 -0.8098 C 0 0 0 0 0 0 -4.2370 4.6368 -0.6120 C 0 0 0 0 0 0 -3.4132 5.7196 -0.2478 C 0 0 0 0 0 0 -2.0445 5.4628 -0.0637 C 0 0 0 0 0 0 -1.0503 6.3869 0.2057 N 0 0 0 0 0 0 0.1580 5.8237 0.2440 C 0 0 0 0 0 0 1.1744 6.4954 0.3915 O 0 0 0 0 0 0 2.7246 3.9880 0.4462 S 0 0 0 0 0 0 3.3042 2.3145 0.4990 C 0 0 0 0 0 0 4.4824 1.9922 0.6117 O 0 0 0 0 0 0 2.2163 1.4888 0.3964 N 0 0 0 0 0 0 1.1065 -7.2101 -0.9932 H 0 0 0 0 0 0 1.7981 -6.6825 0.5406 H 0 0 0 0 0 0 0.0569 -6.9129 0.3922 H 0 0 0 0 0 0 -0.0593 -5.0099 -1.2378 H 0 0 0 0 0 0 1.6886 -4.7788 -1.0888 H 0 0 0 0 0 0 0.1968 -2.7104 2.5815 H 0 0 0 0 0 0 -0.1149 -0.2568 2.4865 H 0 0 0 0 0 0 0.2764 -0.3871 -1.8104 H 0 0 0 0 0 0 0.5844 -2.8121 -1.7222 H 0 0 0 0 0 0 -1.9225 2.1543 -0.8502 H 0 0 0 0 0 0 -4.3048 2.5375 -1.1236 H 0 0 0 0 0 0 -5.2953 4.7907 -0.7666 H 0 0 0 0 0 0 -3.8232 6.7123 -0.1313 H 0 0 0 0 0 0 -1.2117 7.3775 0.2896 H 0 0 0 0 0 0 2.3730 0.4944 0.4333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC03982893 > 11.7184 > 5.44566e-05 > 1 > ZINC03982893-1815 $$$$ ZINC03983253 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.6719 10.8849 -0.0908 C 0 0 0 0 0 0 5.1766 11.1008 -0.0170 C 0 0 0 0 0 0 4.6528 12.4227 0.0187 C 0 0 0 0 0 0 3.2933 12.6261 0.0862 C 0 0 0 0 0 0 2.4916 11.5313 0.1167 N 0 0 0 0 0 0 3.0386 10.2417 0.0804 C 0 0 0 0 0 0 4.3640 10.0460 0.0137 N 0 0 0 0 0 0 2.0497 9.3545 0.1211 N 0 0 0 0 0 0 0.9413 10.1567 0.1828 C 0 0 0 0 0 0 1.1374 11.4714 0.1817 N 0 0 0 0 0 0 -0.4374 9.5463 0.2509 C 0 0 0 0 0 0 -1.4683 10.2203 0.2723 O 0 0 0 0 0 0 -0.4087 8.2085 0.3014 N 0 0 0 0 0 0 -1.4919 7.3832 0.3323 N 0 0 0 0 0 0 -1.3128 6.1093 0.4218 C 0 0 0 0 0 0 -0.0083 5.4349 0.6280 C 0 0 0 0 0 0 0.4912 4.4956 -0.3213 C 0 0 0 0 0 0 -0.2071 4.1783 -1.5164 C 0 0 0 0 0 0 0.3162 3.2488 -2.4353 C 0 0 0 0 0 0 1.5471 2.6202 -2.1799 C 0 0 0 0 0 0 2.2561 2.9238 -1.0043 C 0 0 0 0 0 0 1.7370 3.8540 -0.0800 C 0 0 0 0 0 0 2.4715 4.1403 1.0861 C 0 0 0 0 0 0 1.9759 5.0600 2.0234 C 0 0 0 0 0 0 0.7454 5.7020 1.8044 C 0 0 0 0 0 0 0.3089 6.5779 2.7610 O 0 0 0 0 0 0 2.6573 14.0026 0.1278 C 0 0 0 0 0 0 7.0779 11.3426 -0.9928 H 0 0 0 0 0 0 7.1628 11.3272 0.7760 H 0 0 0 0 0 0 6.9127 9.8212 -0.1116 H 0 0 0 0 0 0 5.3258 13.2748 -0.0070 H 0 0 0 0 0 0 0.5205 7.7997 0.2836 H 0 0 0 0 0 0 -2.1896 5.4661 0.3395 H 0 0 0 0 0 0 -1.1520 4.6416 -1.7589 H 0 0 0 0 0 0 -0.2280 3.0203 -3.3405 H 0 0 0 0 0 0 1.9491 1.9080 -2.8862 H 0 0 0 0 0 0 3.2032 2.4387 -0.8170 H 0 0 0 0 0 0 3.4195 3.6560 1.2701 H 0 0 0 0 0 0 2.5423 5.2741 2.9183 H 0 0 0 0 0 0 -0.4896 7.0288 2.5161 H 0 0 0 0 0 0 2.0723 14.1176 1.0409 H 0 0 0 0 0 0 3.4067 14.7929 0.0966 H 0 0 0 0 0 0 1.9851 14.1307 -0.7212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC03983253 > 29.6054 > 6.70941e-05 > 1 > ZINC03983253-1816 $$$$ ZINC03983413 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.3718 9.8340 0.5928 C 0 0 0 0 0 0 -5.1970 9.3885 1.4538 C 0 0 0 0 0 0 -5.4613 8.9002 2.7516 C 0 0 0 0 0 0 -4.4132 8.4699 3.5832 C 0 0 0 0 0 0 -3.0855 8.5293 3.1225 C 0 0 0 0 0 0 -2.8040 9.0141 1.8312 C 0 0 0 0 0 0 -3.8589 9.4409 0.9777 C 0 0 0 0 0 0 -3.5727 9.9513 -0.3846 C 0 0 0 0 0 0 -2.9675 9.2948 -1.3152 N 0 0 0 0 0 0 -2.6596 7.9872 -1.1082 N 0 0 0 0 0 0 -1.9404 7.2144 -1.9343 C 0 0 0 0 0 0 -1.4616 7.6188 -2.9933 O 0 0 0 0 0 0 -1.7308 5.7627 -1.4796 C 0 0 1 0 0 0 -2.3237 5.1200 -2.1320 H 0 0 0 0 0 0 -0.2478 5.3481 -1.5465 C 0 0 0 0 0 0 -0.1129 3.9808 -1.1683 O 0 0 0 0 0 0 -0.8024 3.6326 -0.0301 C 0 0 0 0 0 0 -0.4749 2.4290 0.6230 C 0 0 0 0 0 0 -1.1511 2.0527 1.8000 C 0 0 0 0 0 0 -2.1607 2.8809 2.3276 C 0 0 0 0 0 0 -2.5011 4.0804 1.6725 C 0 0 0 0 0 0 -1.8365 4.4548 0.4887 C 0 0 0 0 0 0 -2.2034 5.6236 -0.1351 O 0 0 0 0 0 0 -1.4943 9.0563 1.4355 O 0 0 0 0 0 0 -4.6971 7.9994 4.8313 O 0 0 0 0 0 0 -6.3979 9.2760 -0.3441 H 0 0 0 0 0 0 -7.3233 9.6701 1.0997 H 0 0 0 0 0 0 -6.2988 10.8972 0.3621 H 0 0 0 0 0 0 -6.4760 8.8509 3.1209 H 0 0 0 0 0 0 -2.2695 8.2062 3.7521 H 0 0 0 0 0 0 -3.9062 10.9644 -0.6119 H 0 0 0 0 0 0 -2.9841 7.5667 -0.2456 H 0 0 0 0 0 0 0.3620 5.9717 -0.8907 H 0 0 0 0 0 0 0.1436 5.4660 -2.5577 H 0 0 0 0 0 0 0.3047 1.7983 0.2218 H 0 0 0 0 0 0 -0.8914 1.1303 2.2992 H 0 0 0 0 0 0 -2.6774 2.5945 3.2322 H 0 0 0 0 0 0 -3.2803 4.7116 2.0738 H 0 0 0 0 0 0 -1.3856 9.3545 0.5401 H 0 0 0 0 0 0 -3.9336 7.7666 5.3379 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 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 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03983413 > 13_R_23_11_15_14 > 40.7266 > 8.92593e-05 > 1 > 13_R_23_11_15_14 > 13_R_23_11_15_14 > ZINC03983413-1817 $$$$ ZINC03983414 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4372 3.1865 -2.1971 C 0 0 0 0 0 0 -1.0570 3.2140 -1.5535 C 0 0 0 0 0 0 0.0670 2.9373 -2.3612 C 0 0 0 0 0 0 1.3629 2.9567 -1.8178 C 0 0 0 0 0 0 1.5450 3.2517 -0.4546 C 0 0 0 0 0 0 0.4350 3.5302 0.3654 C 0 0 0 0 0 0 -0.8797 3.5222 -0.1774 C 0 0 0 0 0 0 -2.0562 3.8101 0.6775 C 0 0 0 0 0 0 -2.2483 4.8968 1.3448 N 0 0 0 0 0 0 -1.3784 5.9306 1.1954 N 0 0 0 0 0 0 -1.4523 7.1070 1.8342 C 0 0 0 0 0 0 -2.3196 7.3713 2.6662 O 0 0 0 0 0 0 -0.3623 8.1303 1.4838 C 0 0 2 0 0 0 0.3209 8.1909 2.3323 H 0 0 0 0 0 0 -0.9510 9.5237 1.1882 C 0 0 0 0 0 0 0.1039 10.4466 0.9302 O 0 0 0 0 0 0 1.0725 9.9831 0.0703 C 0 0 0 0 0 0 1.9633 10.9049 -0.5123 C 0 0 0 0 0 0 2.9555 10.4640 -1.4096 C 0 0 0 0 0 0 3.0610 9.0956 -1.7261 C 0 0 0 0 0 0 2.1809 8.1670 -1.1375 C 0 0 0 0 0 0 1.1948 8.6013 -0.2307 C 0 0 0 0 0 0 0.3605 7.6682 0.3377 O 0 0 0 0 0 0 0.6685 3.8054 1.6858 O 0 0 0 0 0 0 2.4313 2.6871 -2.6213 O 0 0 0 0 0 0 -3.0538 2.4042 -1.7533 H 0 0 0 0 0 0 -2.9435 4.1439 -2.0669 H 0 0 0 0 0 0 -2.3748 2.9908 -3.2681 H 0 0 0 0 0 0 -0.0571 2.7071 -3.4101 H 0 0 0 0 0 0 2.5348 3.2658 -0.0224 H 0 0 0 0 0 0 -2.8218 3.0359 0.7380 H 0 0 0 0 0 0 -0.6282 5.8113 0.5253 H 0 0 0 0 0 0 -1.6259 9.4890 0.3315 H 0 0 0 0 0 0 -1.5286 9.8899 2.0378 H 0 0 0 0 0 0 1.8768 11.9549 -0.2746 H 0 0 0 0 0 0 3.6323 11.1772 -1.8576 H 0 0 0 0 0 0 3.8193 8.7574 -2.4176 H 0 0 0 0 0 0 2.2668 7.1169 -1.3755 H 0 0 0 0 0 0 -0.1235 4.0071 2.1704 H 0 0 0 0 0 0 3.2620 2.6829 -2.1703 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 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 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 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 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03983414 > 13_S_23_11_15_14 > 40.8088 > 0.000126599 > 1 > 13_S_23_11_15_14 > 13_S_23_11_15_14 > ZINC03983414-1818 $$$$ ZINC03983467 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.0485 7.2349 -1.6636 C 0 0 0 0 0 0 5.7328 6.2500 -0.9057 O 0 0 0 0 0 0 4.9971 5.2339 -0.3300 C 0 0 0 0 0 0 3.5906 5.1124 -0.4452 C 0 0 0 0 0 0 2.8983 4.0489 0.1707 C 0 0 0 0 0 0 3.6239 3.0970 0.9182 C 0 0 0 0 0 0 5.0307 3.1883 1.0352 C 0 0 0 0 0 0 5.6979 4.2606 0.4137 C 0 0 0 0 0 0 7.0519 4.3280 0.5520 O 0 0 0 0 0 0 5.8144 2.2904 1.7324 O 0 0 0 0 0 0 5.2006 1.0931 2.1881 C 0 0 0 0 0 0 1.4348 3.9801 0.0044 C 0 0 0 0 0 0 0.6290 2.9103 -0.1927 C 0 0 0 0 0 0 0.9686 1.5135 -0.4059 C 0 0 0 0 0 0 2.0611 0.9546 -0.4312 O 0 0 0 0 0 0 -0.1871 0.8877 -0.5869 N 0 0 0 0 0 0 -1.2709 1.7548 -0.5123 N 0 0 0 0 0 0 -0.8176 3.0007 -0.2840 C 0 0 0 0 0 0 -1.5065 4.0157 -0.1808 O 0 0 0 0 0 0 -2.6076 1.2969 -0.7021 C 0 0 0 0 0 0 -3.6989 1.9167 -0.0469 C 0 0 0 0 0 0 -5.0101 1.4357 -0.2314 C 0 0 0 0 0 0 -5.2451 0.3300 -1.0678 C 0 0 0 0 0 0 -4.1681 -0.2963 -1.7205 C 0 0 0 0 0 0 -2.8552 0.1815 -1.5378 C 0 0 0 0 0 0 -6.5041 -0.1320 -1.2438 F 0 0 0 0 0 0 4.5375 6.7945 -2.5207 H 0 0 0 0 0 0 4.3287 7.7801 -1.0516 H 0 0 0 0 0 0 5.7695 7.9574 -2.0458 H 0 0 0 0 0 0 3.0186 5.8310 -1.0110 H 0 0 0 0 0 0 3.0850 2.3026 1.4080 H 0 0 0 0 0 0 7.3289 3.5883 1.0729 H 0 0 0 0 0 0 4.7243 0.5499 1.3700 H 0 0 0 0 0 0 5.9594 0.4402 2.6192 H 0 0 0 0 0 0 4.4619 1.2962 2.9644 H 0 0 0 0 0 0 0.9401 4.9355 0.1169 H 0 0 0 0 0 0 -0.3909 -0.0879 -0.7296 H 0 0 0 0 0 0 -3.5458 2.7641 0.6061 H 0 0 0 0 0 0 -5.8394 1.9140 0.2687 H 0 0 0 0 0 0 -4.3562 -1.1426 -2.3646 H 0 0 0 0 0 0 -2.0502 -0.3099 -2.0636 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 M END > ZINC03983467 > 14.4778 > 7.35406e-05 > 1 > ZINC03983467-1819 $$$$ ZINC03983468 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.4529 1.5935 -1.3202 C 0 0 0 0 0 0 -7.3250 2.7593 -0.5218 O 0 0 0 0 0 0 -6.0720 3.1045 -0.0572 C 0 0 0 0 0 0 -4.8961 2.3620 -0.3267 C 0 0 0 0 0 0 -3.6450 2.7699 0.1811 C 0 0 0 0 0 0 -3.5712 3.9329 0.9768 C 0 0 0 0 0 0 -4.7286 4.7000 1.2465 C 0 0 0 0 0 0 -5.9658 4.2708 0.7303 C 0 0 0 0 0 0 -7.0650 5.0241 1.0151 O 0 0 0 0 0 0 -4.7378 5.8581 1.9982 O 0 0 0 0 0 0 -3.4843 6.4275 2.3487 C 0 0 0 0 0 0 -2.4601 1.9543 -0.1416 C 0 0 0 0 0 0 -1.2022 2.3354 -0.4663 C 0 0 0 0 0 0 -0.1225 1.4016 -0.7016 C 0 0 0 0 0 0 -0.1365 0.1749 -0.6468 O 0 0 0 0 0 0 0.9373 2.1360 -1.0089 N 0 0 0 0 0 0 0.6385 3.4933 -1.0299 N 0 0 0 0 0 0 -0.6567 3.6669 -0.7045 C 0 0 0 0 0 0 -1.2291 4.7537 -0.6340 O 0 0 0 0 0 0 1.6330 4.4671 -1.3373 C 0 0 0 0 0 0 1.3054 5.6690 -2.0097 C 0 0 0 0 0 0 2.3073 6.6086 -2.3225 C 0 0 0 0 0 0 3.6455 6.3564 -1.9718 C 0 0 0 0 0 0 3.9832 5.1630 -1.3084 C 0 0 0 0 0 0 2.9840 4.2206 -0.9945 C 0 0 0 0 0 0 4.6073 7.2586 -2.2729 F 0 0 0 0 0 0 -7.1473 0.7004 -0.7737 H 0 0 0 0 0 0 -8.4979 1.4654 -1.6020 H 0 0 0 0 0 0 -6.8715 1.6743 -2.2395 H 0 0 0 0 0 0 -4.9328 1.4688 -0.9305 H 0 0 0 0 0 0 -2.6156 4.2228 1.3825 H 0 0 0 0 0 0 -6.7863 5.7587 1.5423 H 0 0 0 0 0 0 -2.8657 6.6090 1.4679 H 0 0 0 0 0 0 -3.6484 7.3869 2.8392 H 0 0 0 0 0 0 -2.9399 5.7901 3.0465 H 0 0 0 0 0 0 -2.6248 0.8900 -0.0403 H 0 0 0 0 0 0 1.8606 1.8656 -1.3062 H 0 0 0 0 0 0 0.2857 5.8840 -2.2966 H 0 0 0 0 0 0 2.0516 7.5253 -2.8333 H 0 0 0 0 0 0 5.0126 4.9772 -1.0392 H 0 0 0 0 0 0 3.2693 3.3196 -0.4721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 M END > ZINC03983468 > 14.4686 > 4.79291e-05 > 1 > ZINC03983468-1820 $$$$ ZINC03985039 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.2426 2.8951 -0.6494 C 0 0 0 0 0 0 0.8698 3.3608 -0.3598 N 0 0 0 0 0 0 -0.1795 2.6368 -0.8152 C 0 0 0 0 0 0 -0.0394 1.5475 -1.3781 O 0 0 0 0 0 0 -1.6180 3.1731 -0.6882 C 0 0 2 0 0 0 -2.5935 2.0265 -0.4319 C 0 0 0 0 0 0 -4.7643 1.1164 0.3151 C 0 0 0 0 0 0 -6.0854 1.3669 -0.4267 C 0 0 0 0 0 0 -7.0882 0.2950 -0.1356 C 0 0 0 0 0 0 -7.5959 -0.6201 -1.0243 C 0 0 0 0 0 0 -8.4841 -1.4476 -0.3570 N 0 0 0 0 0 0 -8.9987 -2.1961 -0.8024 H 0 0 0 0 0 0 -8.5893 -1.0912 0.9704 C 0 0 0 0 0 0 -7.7158 0.0234 1.1323 C 0 0 0 0 0 0 -7.6399 0.6008 2.4209 C 0 0 0 0 0 0 -8.3853 0.0841 3.4965 C 0 0 0 0 0 0 -9.2370 -1.0225 3.3099 C 0 0 0 0 0 0 -9.3410 -1.6125 2.0369 C 0 0 0 0 0 0 -8.2664 0.6730 4.7176 O 0 0 0 0 0 0 -1.6432 4.2727 0.3914 C 0 0 0 0 0 0 -2.7567 4.5804 0.8377 O 0 0 0 0 0 0 -0.5030 4.8862 0.7832 N 0 0 0 0 0 0 0.7423 4.4909 0.3924 C 0 0 0 0 0 0 1.7377 5.1206 0.7508 O 0 0 0 0 0 0 -0.5854 6.0376 1.7064 C 0 0 0 0 0 0 2.3088 2.0658 -1.3554 H 0 0 0 0 0 0 2.8444 3.6997 -1.0773 H 0 0 0 0 0 0 2.7345 2.5735 0.2703 H 0 0 0 0 0 0 -2.3005 1.0209 -0.7291 H 0 0 0 0 0 0 -1.8709 3.6293 -1.6459 H 0 0 0 0 0 0 -4.3301 0.1611 0.0129 H 0 0 0 0 0 0 -4.9260 1.0747 1.3938 H 0 0 0 0 0 0 -6.5002 2.3331 -0.1351 H 0 0 0 0 0 0 -5.9049 1.4273 -1.5009 H 0 0 0 0 0 0 -7.4054 -0.7555 -2.0819 H 0 0 0 0 0 0 -7.0137 1.4593 2.5973 H 0 0 0 0 0 0 -9.8151 -1.4242 4.1306 H 0 0 0 0 0 0 -9.9962 -2.4576 1.8871 H 0 0 0 0 0 0 -8.8380 0.3132 5.3812 H 0 0 0 0 0 0 -0.0751 6.9059 1.2842 H 0 0 0 0 0 0 -1.5967 6.3685 1.9473 H 0 0 0 0 0 0 -0.0952 5.8007 2.6525 H 0 0 0 0 0 0 -3.7773 2.1868 0.0790 N 0 3 0 0 0 0 -4.0167 3.1204 0.4383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 20 1 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 43 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC03985039 > -4.58359 > 0.000103745 > 1 > 5_ANS_3_6_20_30 > 5_ANS_3_6_20_30 > ZINC03985039-1821 $$$$ ZINC03985039 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 1.2753 0.7528 1.0049 C 0 0 0 0 0 0 0.3209 1.7182 0.4209 N 0 0 0 0 0 0 -0.2970 1.4053 -0.7456 C 0 0 0 0 0 0 0.0109 0.4068 -1.4017 O 0 0 0 0 0 0 -1.4415 2.2772 -1.2730 C 0 0 2 0 0 0 -2.7718 1.6897 -0.8307 C 0 0 0 0 0 0 -3.6980 1.3512 -1.6338 N 0 0 0 0 0 0 -4.9179 0.8113 -1.0666 C 0 0 0 0 0 0 -5.9468 1.9304 -0.8357 C 0 0 0 0 0 0 -7.2051 1.4107 -0.2124 C 0 0 0 0 0 0 -8.3903 1.1550 -0.8536 C 0 0 0 0 0 0 -9.3076 0.6791 0.0698 N 0 0 0 0 0 0 -10.2541 0.4219 -0.1682 H 0 0 0 0 0 0 -8.7467 0.6137 1.3280 C 0 0 0 0 0 0 -7.4078 1.0766 1.1722 C 0 0 0 0 0 0 -6.5978 1.1108 2.3304 C 0 0 0 0 0 0 -7.0957 0.7017 3.5821 C 0 0 0 0 0 0 -8.4241 0.2481 3.7072 C 0 0 0 0 0 0 -9.2554 0.2041 2.5729 C 0 0 0 0 0 0 -6.2763 0.7501 4.6688 O 0 0 0 0 0 0 -1.2866 3.6845 -0.6867 C 0 0 0 0 0 0 -1.8151 4.6194 -1.2941 O 0 0 0 0 0 0 -0.6153 3.8713 0.4773 N 0 0 0 0 0 0 0.1530 2.9093 1.0623 C 0 0 0 0 0 0 0.7217 3.1284 2.1351 O 0 0 0 0 0 0 -0.6601 5.2008 1.1211 C 0 0 0 0 0 0 1.1967 -0.2564 0.5973 H 0 0 0 0 0 0 2.2985 1.0931 0.8404 H 0 0 0 0 0 0 1.1290 0.6479 2.0817 H 0 0 0 0 0 0 -2.8774 1.5836 0.2539 H 0 0 0 0 0 0 -1.3962 2.3248 -2.3616 H 0 0 0 0 0 0 -5.3333 0.0714 -1.7526 H 0 0 0 0 0 0 -4.7345 0.2717 -0.1333 H 0 0 0 0 0 0 -5.5208 2.7043 -0.1962 H 0 0 0 0 0 0 -6.1707 2.4198 -1.7846 H 0 0 0 0 0 0 -8.6494 1.2745 -1.8976 H 0 0 0 0 0 0 -5.5803 1.4585 2.2522 H 0 0 0 0 0 0 -8.8146 -0.0674 4.6640 H 0 0 0 0 0 0 -10.2735 -0.1419 2.6609 H 0 0 0 0 0 0 -6.6867 0.4720 5.4734 H 0 0 0 0 0 0 -1.4650 5.8441 0.7618 H 0 0 0 0 0 0 -0.8082 5.1186 2.1996 H 0 0 0 0 0 0 0.2799 5.7284 0.9541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 21 1 0 0 0 5 31 1 0 0 0 5 6 1 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03985039 > -13.5189 > 8.64069e-05 > 1 > 5_ANS_3_6_21_31 > 5_ANS_3_6_21_31 > ZINC03985039-1822 $$$$ ZINC03986791 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -12.3332 2.9953 -1.0670 C 0 0 0 0 0 0 -10.9561 2.4220 -0.7814 C 0 0 0 0 0 0 -10.2570 2.8242 0.3783 C 0 0 0 0 0 0 -8.9794 2.2797 0.6348 C 0 0 0 0 0 0 -8.4254 1.3907 -0.2299 N 0 3 0 0 0 0 -9.0825 0.9676 -1.3398 C 0 0 0 0 0 0 -10.3647 1.4739 -1.6528 C 0 0 0 0 0 0 -11.0831 0.9878 -2.9000 C 0 0 0 0 0 0 -7.1206 0.8621 0.0471 C 0 0 0 0 0 0 -5.9822 1.6334 0.2295 C 0 0 0 0 0 0 -4.7039 0.4848 0.6124 S 0 0 0 0 0 0 -5.8561 -0.9050 0.4611 C 0 0 0 0 0 0 -5.4473 -2.0399 0.6449 O 0 0 0 0 0 0 -7.0708 -0.4774 0.1514 N 0 5 0 0 0 0 -5.9203 3.0869 0.0780 C 0 0 0 0 0 0 -4.9211 3.8785 0.2258 N 0 0 0 0 0 0 -3.7303 3.3501 0.5697 N 0 0 0 0 0 0 -2.6085 4.0507 0.7755 C 0 0 0 0 0 0 -2.5281 5.2709 0.6259 O 0 0 0 0 0 0 -1.4000 3.2329 1.1323 C 0 0 0 0 0 0 -1.5066 2.0324 1.8684 C 0 0 0 0 0 0 -0.3327 1.3263 2.1770 C 0 0 0 0 0 0 0.8947 1.7425 1.8144 N 0 0 0 0 0 0 0.9975 2.8949 1.1267 C 0 0 0 0 0 0 -0.1129 3.6722 0.7661 C 0 0 0 0 0 0 -13.0828 2.2031 -1.0803 H 0 0 0 0 0 0 -12.6321 3.7223 -0.3112 H 0 0 0 0 0 0 -12.3481 3.4980 -2.0348 H 0 0 0 0 0 0 -10.6943 3.5306 1.0729 H 0 0 0 0 0 0 -8.3881 2.5125 1.5089 H 0 0 0 0 0 0 -8.5560 0.2318 -1.9327 H 0 0 0 0 0 0 -12.0331 0.5201 -2.6384 H 0 0 0 0 0 0 -11.2832 1.8175 -3.5789 H 0 0 0 0 0 0 -10.4894 0.2497 -3.4410 H 0 0 0 0 0 0 -6.8653 3.5472 -0.2063 H 0 0 0 0 0 0 -3.7315 2.3410 0.6622 H 0 0 0 0 0 0 -2.4575 1.6517 2.2099 H 0 0 0 0 0 0 -0.3804 0.4045 2.7379 H 0 0 0 0 0 0 1.9958 3.2068 0.8572 H 0 0 0 0 0 0 0.0166 4.5956 0.2192 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 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 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M CHG 2 5 1 14 -1 M END > ZINC03986791 > -10.7587 > 6.71653e-05 > 1 > ZINC03986791-1823 $$$$ ZINC03987088 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 15.2639 -3.7713 5.2186 C 0 0 0 0 0 0 14.0712 -4.5283 5.0679 O 0 0 0 0 0 0 12.8759 -3.9334 5.4173 C 0 0 0 0 0 0 12.7555 -2.6167 5.9238 C 0 0 0 0 0 0 11.4904 -2.1018 6.2627 C 0 0 0 0 0 0 10.3372 -2.8895 6.0897 C 0 0 0 0 0 0 10.4324 -4.1988 5.5643 C 0 0 0 0 0 0 11.7140 -4.7141 5.2489 C 0 0 0 0 0 0 11.8846 -5.9777 4.7625 O 0 0 0 0 0 0 9.2231 -5.0346 5.3916 C 0 0 0 0 0 0 8.0999 -4.6634 4.8745 N 0 0 0 0 0 0 7.9933 -3.4498 4.2754 N 0 0 0 0 0 0 6.8592 -2.9663 3.7494 C 0 0 0 0 0 0 5.7782 -3.5577 3.7846 O 0 0 0 0 0 0 6.9380 -1.5890 3.0944 C 0 0 0 0 0 0 5.9516 -1.5239 2.0267 N 0 0 0 0 0 0 6.2111 -1.2162 0.7550 C 0 0 0 0 0 0 7.2896 -0.7581 0.3835 O 0 0 0 0 0 0 5.0700 -1.4056 -0.1999 C 0 0 0 0 0 0 4.1445 -2.4749 -0.0300 C 0 0 0 0 0 0 3.0779 -2.6624 -0.9395 C 0 0 0 0 0 0 2.9700 -1.7680 -2.0152 C 0 0 0 0 0 0 3.8711 -0.7394 -2.1942 C 0 0 0 0 0 0 4.9386 -0.5315 -1.3072 C 0 0 0 0 0 0 3.5425 -0.0358 -3.3068 O 0 0 0 0 0 0 2.3985 -0.6594 -3.8313 C 0 0 0 0 0 0 2.0471 -1.7431 -3.0096 O 0 0 0 0 0 0 16.1152 -4.3731 4.9003 H 0 0 0 0 0 0 15.2471 -2.8726 4.6004 H 0 0 0 0 0 0 15.4300 -3.4913 6.2597 H 0 0 0 0 0 0 13.6187 -1.9857 6.0711 H 0 0 0 0 0 0 11.4063 -1.1024 6.6659 H 0 0 0 0 0 0 9.3761 -2.4901 6.3821 H 0 0 0 0 0 0 12.8097 -6.1180 4.6064 H 0 0 0 0 0 0 9.3004 -6.0687 5.7300 H 0 0 0 0 0 0 8.8524 -2.9271 4.1952 H 0 0 0 0 0 0 7.9496 -1.4042 2.7282 H 0 0 0 0 0 0 6.7129 -0.8248 3.8380 H 0 0 0 0 0 0 5.0566 -1.9395 2.2419 H 0 0 0 0 0 0 4.2523 -3.1683 0.7925 H 0 0 0 0 0 0 2.3716 -3.4704 -0.8183 H 0 0 0 0 0 0 5.6399 0.2749 -1.4673 H 0 0 0 0 0 0 2.6083 -1.0183 -4.8396 H 0 0 0 0 0 0 1.5757 0.0555 -3.8663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03987088 > -0.402407 > 0.000116148 > 1 > ZINC03987088-1824 $$$$ ZINC03987655 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.0807 10.8019 3.4249 C 0 0 0 0 0 0 -0.8297 11.7600 2.4721 C 0 0 0 0 0 0 -0.0610 11.8567 1.1350 C 0 0 0 0 0 0 -2.2635 11.2328 2.2174 C 0 0 0 0 0 0 -2.2579 9.9146 1.6013 N 0 0 0 0 0 0 -3.3354 9.2414 1.1804 C 0 0 0 0 0 0 -4.4772 9.6914 1.2966 O 0 0 0 0 0 0 -3.0264 7.9024 0.5367 C 0 0 0 0 0 0 -3.9936 7.1026 -0.1538 C 0 0 0 0 0 0 -3.6702 5.9203 -0.7204 N 0 0 0 0 0 0 -2.3829 5.5227 -0.6146 C 0 0 0 0 0 0 -1.4118 6.2973 0.0573 C 0 0 0 0 0 0 -1.7381 7.4750 0.6377 N 0 0 0 0 0 0 -0.0087 5.8662 0.1938 C 0 0 0 0 0 0 0.2590 4.7006 0.9454 C 0 0 0 0 0 0 1.5740 4.2366 1.1281 C 0 0 0 0 0 0 2.6490 4.9374 0.5565 C 0 0 0 0 0 0 2.4090 6.0997 -0.2018 C 0 0 0 0 0 0 1.0812 6.5699 -0.3915 C 0 0 0 0 0 0 0.8802 7.7346 -1.1726 C 0 0 0 0 0 0 1.9714 8.4208 -1.7387 C 0 0 0 0 0 0 3.2812 7.9504 -1.5375 C 0 0 0 0 0 0 3.4988 6.7905 -0.7717 C 0 0 0 0 0 0 -5.2790 7.4308 -0.3146 N 0 0 0 0 0 0 -0.9410 13.1633 3.1180 C 0 0 0 0 0 0 0.3343 13.7170 3.3826 O 0 0 0 0 0 0 0.0318 9.8036 3.0021 H 0 0 0 0 0 0 0.9238 11.1658 3.6444 H 0 0 0 0 0 0 -0.6033 10.7003 4.3763 H 0 0 0 0 0 0 -0.5709 12.5154 0.4318 H 0 0 0 0 0 0 0.9434 12.2553 1.2828 H 0 0 0 0 0 0 0.0540 10.8854 0.6537 H 0 0 0 0 0 0 -2.8112 11.9208 1.5702 H 0 0 0 0 0 0 -2.8229 11.1774 3.1532 H 0 0 0 0 0 0 -1.3763 9.4373 1.4674 H 0 0 0 0 0 0 -2.1250 4.5780 -1.0703 H 0 0 0 0 0 0 -0.5585 4.1586 1.3989 H 0 0 0 0 0 0 1.7581 3.3455 1.7107 H 0 0 0 0 0 0 3.6575 4.5781 0.7022 H 0 0 0 0 0 0 -0.1123 8.1210 -1.3496 H 0 0 0 0 0 0 1.8017 9.3097 -2.3290 H 0 0 0 0 0 0 4.1186 8.4771 -1.9718 H 0 0 0 0 0 0 4.5078 6.4337 -0.6247 H 0 0 0 0 0 0 -5.6521 8.2530 0.1487 H 0 0 0 0 0 0 -5.9306 6.7819 -0.7269 H 0 0 0 0 0 0 -1.4881 13.8435 2.4628 H 0 0 0 0 0 0 -1.5001 13.1101 4.0538 H 0 0 0 0 0 0 0.2258 14.5692 3.7776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 25 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC03987655 > 50.8499 > 0.000116268 > 1 > ZINC03987655-1825 $$$$ ZINC03987802 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -7.7640 7.5243 0.7363 C 0 0 0 0 0 0 -7.0240 7.2150 1.9092 O 0 0 0 0 0 0 -5.9740 8.0494 2.2295 C 0 0 0 0 0 0 -5.8949 8.4170 3.5818 C 0 0 0 0 0 0 -4.8809 9.2732 4.0466 C 0 0 0 0 0 0 -3.9199 9.7471 3.1321 C 0 0 0 0 0 0 -3.9359 9.3727 1.7716 C 0 0 0 0 0 0 -4.9868 8.5136 1.3116 C 0 0 0 0 0 0 -2.8105 9.9566 0.9762 C 0 0 0 0 0 0 -2.0836 9.4009 0.0656 N 0 0 0 0 0 0 -2.4620 8.1843 -0.3628 N 0 0 0 0 0 0 -1.8242 7.4194 -1.2530 C 0 0 0 0 0 0 -0.6789 7.6508 -1.6579 O 0 0 0 0 0 0 -2.5958 6.1918 -1.7573 C 0 0 1 0 0 0 -3.5014 6.0555 -1.1626 H 0 0 0 0 0 0 -2.9639 6.3559 -3.2440 C 0 0 0 0 0 0 -3.6931 5.2209 -3.7094 O 0 0 0 0 0 0 -3.1799 4.0096 -3.3088 C 0 0 0 0 0 0 -3.6328 2.8372 -3.9443 C 0 0 0 0 0 0 -3.1166 1.5807 -3.5714 C 0 0 0 0 0 0 -2.1431 1.4932 -2.5572 C 0 0 0 0 0 0 -1.6945 2.6614 -1.9105 C 0 0 0 0 0 0 -2.2163 3.9186 -2.2709 C 0 0 0 0 0 0 -1.7665 5.0363 -1.6094 O 0 0 0 0 0 0 -4.8256 9.6673 5.4667 N 0 3 0 0 0 0 -5.6777 9.2243 6.2322 O 0 0 0 0 0 0 -3.9313 10.4283 5.8271 O 0 5 0 0 0 0 -7.3844 6.9646 -0.1187 H 0 0 0 0 0 0 -8.8044 7.2359 0.8796 H 0 0 0 0 0 0 -7.7437 8.5896 0.4999 H 0 0 0 0 0 0 -6.6414 8.0404 4.2637 H 0 0 0 0 0 0 -3.1364 10.3973 3.4922 H 0 0 0 0 0 0 -2.5268 10.9721 1.2502 H 0 0 0 0 0 0 -3.4646 7.9865 -0.1389 H 0 0 0 0 0 0 -2.0690 6.4862 -3.8547 H 0 0 0 0 0 0 -3.5805 7.2447 -3.3838 H 0 0 0 0 0 0 -4.3761 2.9101 -4.7239 H 0 0 0 0 0 0 -3.4673 0.6865 -4.0648 H 0 0 0 0 0 0 -1.7438 0.5321 -2.2692 H 0 0 0 0 0 0 -0.9552 2.6005 -1.1259 H 0 0 0 0 0 0 -5.0666 8.1180 0.0036 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 41 -1 M END > ZINC03987802 > 14_R_24_12_16_15 > 8.4964 > 0.00015697 > 1 > 14_R_24_12_16_15 > 14_R_24_12_16_15 > ZINC03987802-1826 $$$$ ZINC03987803 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 7.1804 4.0053 2.3831 C 0 0 0 0 0 0 6.5430 2.7764 2.6993 O 0 0 0 0 0 0 5.6731 2.2377 1.7727 C 0 0 0 0 0 0 5.6570 0.8332 1.7269 C 0 0 0 0 0 0 4.8327 0.1364 0.8229 C 0 0 0 0 0 0 3.9997 0.8715 -0.0425 C 0 0 0 0 0 0 3.9428 2.2816 0.0150 C 0 0 0 0 0 0 4.7961 2.9707 0.9188 C 0 0 0 0 0 0 3.0120 3.0160 -0.8858 C 0 0 0 0 0 0 1.7790 2.7064 -1.1291 N 0 0 0 0 0 0 1.2015 1.7475 -0.3672 N 0 0 0 0 0 0 0.0081 1.1766 -0.5726 C 0 0 0 0 0 0 -0.7736 1.5103 -1.4649 O 0 0 0 0 0 0 -0.3509 0.0232 0.3747 C 0 0 2 0 0 0 -0.5246 -0.8633 -0.2371 H 0 0 0 0 0 0 -1.6092 0.3365 1.2052 C 0 0 0 0 0 0 -1.9487 -0.7917 2.0094 O 0 0 0 0 0 0 -0.8851 -1.3607 2.6723 C 0 0 0 0 0 0 -1.1411 -2.2502 3.7337 C 0 0 0 0 0 0 -0.0743 -2.8369 4.4425 C 0 0 0 0 0 0 1.2557 -2.5358 4.0895 C 0 0 0 0 0 0 1.5185 -1.6561 3.0219 C 0 0 0 0 0 0 0.4559 -1.0768 2.3025 C 0 0 0 0 0 0 0.7465 -0.2350 1.2561 O 0 0 0 0 0 0 4.8352 -1.3374 0.7876 N 0 3 0 0 0 0 5.5679 -1.9415 1.5663 O 0 0 0 0 0 0 4.0926 -1.9035 -0.0099 O 0 5 0 0 0 0 7.3983 4.0950 1.3176 H 0 0 0 0 0 0 6.5710 4.8525 2.6981 H 0 0 0 0 0 0 8.1261 4.0681 2.9196 H 0 0 0 0 0 0 6.3062 0.2896 2.3956 H 0 0 0 0 0 0 3.3840 0.3443 -0.7558 H 0 0 0 0 0 0 3.4190 3.9035 -1.3713 H 0 0 0 0 0 0 1.7637 1.4301 0.4125 H 0 0 0 0 0 0 -1.4468 1.2066 1.8435 H 0 0 0 0 0 0 -2.4541 0.5675 0.5555 H 0 0 0 0 0 0 -2.1613 -2.4731 4.0083 H 0 0 0 0 0 0 -0.2765 -3.5132 5.2600 H 0 0 0 0 0 0 2.0769 -2.9792 4.6338 H 0 0 0 0 0 0 2.5383 -1.4287 2.7482 H 0 0 0 0 0 0 4.7300 4.3371 0.9775 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 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 2 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 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 41 -1 M END > ZINC03987803 > 14_S_24_12_16_15 > 17.7843 > 0.000109358 > 1 > 14_S_24_12_16_15 > 14_S_24_12_16_15 > ZINC03987803-1827 $$$$ ZINC03987897 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 5.9523 0.0694 1.7531 C 0 0 0 0 0 0 5.5581 1.0082 0.6263 C 0 0 0 0 0 0 6.3630 1.0787 -0.5243 C 0 0 0 0 0 0 6.0284 1.9505 -1.5786 C 0 0 0 0 0 0 4.8669 2.7434 -1.4651 C 0 0 0 0 0 0 4.0260 2.6882 -0.3312 C 0 0 0 0 0 0 4.3982 1.8090 0.7364 C 0 0 0 0 0 0 2.8361 3.5938 -0.4184 C 0 0 0 0 0 0 1.6327 3.4146 0.0129 N 0 0 0 0 0 0 1.4140 2.3558 0.8096 N 0 0 0 0 0 0 0.2338 1.8182 1.1293 C 0 0 0 0 0 0 -0.8395 2.1803 0.6331 O 0 0 0 0 0 0 0.2766 0.6750 2.1534 C 0 0 2 0 0 0 1.1884 0.7519 2.7489 H 0 0 0 0 0 0 0.2233 -0.6885 1.4389 C 0 0 0 0 0 0 0.2788 -1.7558 2.3845 O 0 0 0 0 0 0 -0.5228 -1.5826 3.4882 C 0 0 0 0 0 0 -0.7727 -2.6871 4.3254 C 0 0 0 0 0 0 -1.6035 -2.5504 5.4549 C 0 0 0 0 0 0 -2.1876 -1.3035 5.7515 C 0 0 0 0 0 0 -1.9321 -0.1928 4.9237 C 0 0 0 0 0 0 -1.0926 -0.3211 3.8007 C 0 0 0 0 0 0 -0.8540 0.7865 3.0227 O 0 0 0 0 0 0 6.8774 2.0314 -2.7831 N 0 3 0 0 0 0 7.8714 1.3126 -2.8494 O 0 0 0 0 0 0 6.5577 2.8161 -3.6726 O 0 5 0 0 0 0 5.1426 -0.6349 1.9451 H 0 0 0 0 0 0 6.8554 -0.4935 1.5231 H 0 0 0 0 0 0 6.1211 0.6417 2.6654 H 0 0 0 0 0 0 7.2472 0.4640 -0.5948 H 0 0 0 0 0 0 4.6096 3.4023 -2.2807 H 0 0 0 0 0 0 2.9949 4.5105 -0.9854 H 0 0 0 0 0 0 2.2971 1.9972 1.2488 H 0 0 0 0 0 0 -0.6862 -0.7791 0.8429 H 0 0 0 0 0 0 1.0670 -0.7893 0.7549 H 0 0 0 0 0 0 -0.3261 -3.6417 4.0912 H 0 0 0 0 0 0 -1.7922 -3.4025 6.0908 H 0 0 0 0 0 0 -2.8262 -1.1946 6.6154 H 0 0 0 0 0 0 -2.3695 0.7682 5.1500 H 0 0 0 0 0 0 3.6992 1.7050 1.9068 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 3 24 1 26 -1 40 -1 M END > ZINC03987897 > 13_S_23_11_15_14 > 2.61959 > 7.17869e-05 > 1 > 13_S_23_11_15_14 > 13_S_23_11_15_14 > ZINC03987897-1828 $$$$ ZINC03987997 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 2.6927 2.8537 -1.5652 C 0 0 0 0 0 0 1.8261 3.0217 -0.4533 O 0 0 0 0 0 0 1.4536 4.3012 -0.1085 C 0 0 0 0 0 0 1.8677 5.4677 -0.7993 C 0 0 0 0 0 0 1.4384 6.7442 -0.3791 C 0 0 0 0 0 0 0.5877 6.8957 0.7364 C 0 0 0 0 0 0 0.1786 5.7054 1.4236 C 0 0 0 0 0 0 0.6050 4.4330 1.0066 C 0 0 0 0 0 0 -0.6419 6.1189 2.4668 N 0 0 0 0 0 0 -1.1053 5.5554 3.1646 H 0 0 0 0 0 0 -0.7501 7.4941 2.4475 C 0 0 0 0 0 0 -0.0245 7.9950 1.4203 C 0 0 0 0 0 0 0.0431 9.3735 1.1681 N 0 0 0 0 0 0 -0.6428 10.1392 1.9780 C 0 0 0 0 0 0 -1.4560 9.6615 3.0538 N 0 0 0 0 0 0 -1.5226 8.3333 3.3610 C 0 0 0 0 0 0 -2.1885 7.8353 4.2720 O 0 0 0 0 0 0 -2.0741 10.5888 3.8574 N 0 0 0 0 0 0 -3.1493 11.2045 3.4815 C 0 0 0 0 0 0 -3.9224 10.9282 2.2529 C 0 0 0 0 0 0 -4.4444 9.6351 2.0213 C 0 0 0 0 0 0 -5.1835 9.3550 0.8566 C 0 0 0 0 0 0 -5.4182 10.3746 -0.0845 C 0 0 0 0 0 0 -4.9178 11.6704 0.1440 C 0 0 0 0 0 0 -4.1738 11.9548 1.3085 C 0 0 0 0 0 0 -3.6929 13.2223 1.4986 O 0 0 0 0 0 0 -6.1316 10.1201 -1.2181 O 0 0 0 0 0 0 2.8974 1.7923 -1.7046 H 0 0 0 0 0 0 3.6478 3.3556 -1.4050 H 0 0 0 0 0 0 2.2375 3.2253 -2.4842 H 0 0 0 0 0 0 2.5181 5.4121 -1.6589 H 0 0 0 0 0 0 1.7583 7.6282 -0.9092 H 0 0 0 0 0 0 0.2870 3.5493 1.5370 H 0 0 0 0 0 0 -0.6398 11.2263 1.8772 H 0 0 0 0 0 0 -3.5191 12.0111 4.1152 H 0 0 0 0 0 0 -4.2853 8.8494 2.7462 H 0 0 0 0 0 0 -5.5673 8.3570 0.7012 H 0 0 0 0 0 0 -5.1109 12.4406 -0.5881 H 0 0 0 0 0 0 -3.9376 13.8298 0.8164 H 0 0 0 0 0 0 -6.4131 9.2219 -1.3066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 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 34 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC03987997 > 36.5927 > 6.39733e-05 > 1 > ZINC03987997-1829 $$$$ ZINC03988254 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.6884 4.3391 -1.7147 C 0 0 0 0 0 0 -2.5351 3.7321 -0.3120 C 0 0 2 0 0 0 -1.1752 3.0939 -0.1715 C 0 0 0 0 0 0 0.0896 3.7069 -0.1955 C 0 0 0 0 0 0 1.2283 2.8814 -0.0509 C 0 0 0 0 0 0 1.0865 1.4807 0.1151 C 0 0 0 0 0 0 -0.1949 0.8838 0.1441 C 0 0 0 0 0 0 -1.3098 1.7252 -0.0012 C 0 0 0 0 0 0 -2.6060 1.4193 0.0165 N 0 0 0 0 0 0 -3.4505 2.5205 -0.0870 C 0 0 0 0 0 0 -4.8062 2.4837 0.0188 C 0 0 0 0 0 0 -5.8315 3.5454 -0.0228 C 0 0 0 0 0 0 -5.7735 4.9517 -0.1302 C 0 0 0 0 0 0 -6.9870 5.6758 -0.1377 C 0 0 0 0 0 0 -8.2360 5.0180 -0.0310 C 0 0 0 0 0 0 -8.2877 3.6129 0.0929 C 0 0 0 0 0 0 -7.0662 2.9176 0.0955 C 0 0 0 0 0 0 -6.8615 1.5481 0.2286 N 0 0 0 0 0 0 -5.5609 1.2366 0.2074 C 0 0 0 0 0 0 -5.1360 0.0876 0.3271 O 0 0 0 0 0 0 -6.9431 7.4628 -0.2783 S 0 0 0 0 0 0 -8.2778 7.9884 0.0440 O 0 0 0 0 0 0 -5.7490 7.9584 0.4195 O 0 0 0 0 0 0 -6.6925 7.7151 -1.9715 N 0 0 0 0 0 0 -7.8135 7.4609 -2.8826 C 0 0 0 0 0 0 -5.3610 7.4546 -2.5309 C 0 0 0 0 0 0 -2.7329 4.7057 0.6795 O 0 0 0 0 0 0 -2.4874 3.5901 -2.4813 H 0 0 0 0 0 0 -3.6890 4.7193 -1.8977 H 0 0 0 0 0 0 -1.9880 5.1605 -1.8655 H 0 0 0 0 0 0 0.1789 4.7761 -0.3208 H 0 0 0 0 0 0 2.2145 3.3231 -0.0665 H 0 0 0 0 0 0 1.9659 0.8632 0.2253 H 0 0 0 0 0 0 -0.3093 -0.1817 0.2786 H 0 0 0 0 0 0 -2.9601 0.4825 0.1807 H 0 0 0 0 0 0 -4.8482 5.4997 -0.1923 H 0 0 0 0 0 0 -9.1462 5.6005 -0.0326 H 0 0 0 0 0 0 -9.2332 3.0990 0.1895 H 0 0 0 0 0 0 -7.6015 0.8754 0.3501 H 0 0 0 0 0 0 -8.7247 7.9204 -2.4969 H 0 0 0 0 0 0 -7.6175 7.8862 -3.8672 H 0 0 0 0 0 0 -7.9852 6.3894 -2.9871 H 0 0 0 0 0 0 -4.5844 7.8081 -1.8507 H 0 0 0 0 0 0 -5.2176 6.3873 -2.6949 H 0 0 0 0 0 0 -5.2337 7.9762 -3.4796 H 0 0 0 0 0 0 -2.5827 4.2808 1.5111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC03988254 > 2_S_27_10_3_1 > 13.632 > 8.29394e-05 > 1 > 2_S_27_10_3_1 > 2_S_27_10_3_1 > ZINC03988254-1830 $$$$ ZINC03990116 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2390 0.8202 -0.1522 C 0 0 0 0 0 0 1.0333 1.5636 -0.1267 O 0 0 0 0 0 0 -0.1160 0.9418 0.1917 C 0 0 0 0 0 0 -0.1857 -0.2571 0.4678 O 0 0 0 0 0 0 -1.2983 1.8526 0.1762 C 0 0 0 0 0 0 -1.1822 3.2261 -0.1457 C 0 0 0 0 0 0 -2.3189 4.0591 -0.1512 C 0 0 0 0 0 0 -3.5938 3.5369 0.1646 C 0 0 0 0 0 0 -3.7111 2.1680 0.4858 C 0 0 0 0 0 0 -2.5747 1.3346 0.4914 C 0 0 0 0 0 0 -4.7976 4.3831 0.1664 C 0 0 0 0 0 0 -4.7543 5.6358 -0.1178 N 0 0 0 0 0 0 -5.9226 6.3215 -0.0870 N 0 0 0 0 0 0 -6.0370 7.6337 -0.3359 C 0 0 0 0 0 0 -5.0850 8.3843 -0.5473 O 0 0 0 0 0 0 -7.4355 8.1783 -0.2399 C 0 0 0 0 0 0 -8.5564 7.4150 -0.6575 C 0 0 0 0 0 0 -9.8639 7.9440 -0.5704 C 0 0 0 0 0 0 -10.0760 9.2485 -0.0808 C 0 0 0 0 0 0 -8.9357 10.0109 0.3153 C 0 0 0 0 0 0 -7.6330 9.4928 0.2372 C 0 0 0 0 0 0 -9.4683 11.2201 0.7263 N 0 0 0 0 0 0 -8.9838 12.0325 1.0718 H 0 0 0 0 0 0 -10.7982 11.1208 0.5676 C 0 0 0 0 0 0 -11.2490 9.9651 0.0886 N 0 0 0 0 0 0 2.4508 0.3899 0.8275 H 0 0 0 0 0 0 2.1816 0.0118 -0.8823 H 0 0 0 0 0 0 3.0704 1.4693 -0.4266 H 0 0 0 0 0 0 -0.2230 3.6586 -0.3921 H 0 0 0 0 0 0 -2.2035 5.1051 -0.4004 H 0 0 0 0 0 0 -4.6744 1.7444 0.7310 H 0 0 0 0 0 0 -2.6869 0.2882 0.7405 H 0 0 0 0 0 0 -5.7479 3.9107 0.4207 H 0 0 0 0 0 0 -6.7503 5.8009 0.1527 H 0 0 0 0 0 0 -8.4236 6.4237 -1.0674 H 0 0 0 0 0 0 -10.7188 7.3680 -0.8887 H 0 0 0 0 0 0 -6.7777 10.0853 0.5293 H 0 0 0 0 0 0 -11.4710 11.9318 0.8127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 38 1 0 0 0 M END > ZINC03990116 > 12.1449 > 7.75983e-05 > 1 > ZINC03990116-1831 $$$$ ZINC03990116 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.2598 0.8820 -0.2246 C 0 0 0 0 0 0 1.0426 1.6064 -0.1789 O 0 0 0 0 0 0 -0.0882 0.9692 0.1726 C 0 0 0 0 0 0 -0.1332 -0.2270 0.4629 O 0 0 0 0 0 0 -1.2861 1.8604 0.1753 C 0 0 0 0 0 0 -1.2019 3.2320 -0.1632 C 0 0 0 0 0 0 -2.3529 4.0450 -0.1505 C 0 0 0 0 0 0 -3.6107 3.5037 0.2006 C 0 0 0 0 0 0 -3.6962 2.1364 0.5385 C 0 0 0 0 0 0 -2.5453 1.3236 0.5257 C 0 0 0 0 0 0 -4.8299 4.3277 0.2224 C 0 0 0 0 0 0 -4.8171 5.5788 -0.0748 N 0 0 0 0 0 0 -5.9917 6.2512 -0.0268 N 0 0 0 0 0 0 -6.1036 7.5644 -0.2819 C 0 0 0 0 0 0 -5.1511 8.3108 -0.4972 O 0 0 0 0 0 0 -7.4889 8.1443 -0.1927 C 0 0 0 0 0 0 -8.6199 7.4182 -0.6430 C 0 0 0 0 0 0 -9.9226 7.9668 -0.5983 C 0 0 0 0 0 0 -10.0367 9.2646 -0.1094 C 0 0 0 0 0 0 -8.9135 9.9983 0.3234 C 0 0 0 0 0 0 -7.6321 9.4655 0.2920 C 0 0 0 0 0 0 -9.3830 11.2452 0.7306 N 0 0 0 0 0 0 -8.8183 12.0082 1.0888 H 0 0 0 0 0 0 -10.7361 11.2963 0.5666 C 0 0 0 0 0 0 2.5013 0.4655 0.7542 H 0 0 0 0 0 0 2.1990 0.0648 -0.9447 H 0 0 0 0 0 0 3.0741 1.5410 -0.5250 H 0 0 0 0 0 0 -0.2554 3.6769 -0.4363 H 0 0 0 0 0 0 -2.2592 5.0897 -0.4133 H 0 0 0 0 0 0 -4.6442 1.6957 0.8111 H 0 0 0 0 0 0 -2.6318 0.2777 0.7880 H 0 0 0 0 0 0 -5.7639 3.8385 0.5038 H 0 0 0 0 0 0 -6.7986 5.7095 0.2354 H 0 0 0 0 0 0 -8.4885 6.4262 -1.0573 H 0 0 0 0 0 0 -10.7725 7.3978 -0.9510 H 0 0 0 0 0 0 -6.7513 10.0164 0.5997 H 0 0 0 0 0 0 -11.3751 12.1427 0.7971 H 0 0 0 0 0 0 -11.1426 10.0969 0.0575 N 0 3 0 0 0 0 -12.1053 9.8691 -0.1652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 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 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 37 1 0 0 0 24 38 2 0 0 0 38 39 1 0 0 0 M CHG 1 38 1 M END > ZINC03990116 > 47.7858 > 4.89089e-05 > 1 > ZINC03990116-1832 $$$$ ZINC03990116 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.2385 0.8551 -0.1607 C 0 0 0 0 0 0 1.0286 1.5913 -0.1311 O 0 0 0 0 0 0 -0.1180 0.9602 0.1787 C 0 0 0 0 0 0 -0.1818 -0.2418 0.4425 O 0 0 0 0 0 0 -1.3052 1.8648 0.1700 C 0 0 0 0 0 0 -1.1961 3.2416 -0.1397 C 0 0 0 0 0 0 -2.3371 4.0686 -0.1389 C 0 0 0 0 0 0 -3.6095 3.5370 0.1713 C 0 0 0 0 0 0 -3.7198 2.1647 0.4805 C 0 0 0 0 0 0 -2.5791 1.3373 0.4796 C 0 0 0 0 0 0 -4.8177 4.3770 0.1796 C 0 0 0 0 0 0 -4.7810 5.6313 -0.0977 N 0 0 0 0 0 0 -5.9522 6.3120 -0.0613 N 0 0 0 0 0 0 -6.0714 7.6271 -0.2922 C 0 0 0 0 0 0 -5.1230 8.3846 -0.4908 O 0 0 0 0 0 0 -7.4734 8.1580 -0.1988 C 0 0 0 0 0 0 -8.5775 7.4084 -0.6803 C 0 0 0 0 0 0 -9.8861 7.9281 -0.5967 C 0 0 0 0 0 0 -10.0748 9.2048 -0.0403 C 0 0 0 0 0 0 -8.9807 9.9888 0.4378 C 0 0 0 0 0 0 -7.6860 9.4462 0.3437 C 0 0 0 0 0 0 -9.4133 11.2069 0.9365 N 0 0 0 0 0 0 -12.1504 9.8097 -0.0184 H 0 0 0 0 0 0 -10.7267 11.1329 0.7477 C 0 0 0 0 0 0 -11.1838 10.0010 0.1873 N 0 0 0 0 0 0 2.4504 0.4167 0.8154 H 0 0 0 0 0 0 2.1875 0.0535 -0.8987 H 0 0 0 0 0 0 3.0668 1.5116 -0.4269 H 0 0 0 0 0 0 -0.2390 3.6815 -0.3811 H 0 0 0 0 0 0 -2.2270 5.1175 -0.3783 H 0 0 0 0 0 0 -4.6810 1.7340 0.7216 H 0 0 0 0 0 0 -2.6857 0.2882 0.7196 H 0 0 0 0 0 0 -5.7652 3.8985 0.4330 H 0 0 0 0 0 0 -6.7785 5.7870 0.1729 H 0 0 0 0 0 0 -8.4242 6.4406 -1.1381 H 0 0 0 0 0 0 -10.7258 7.3603 -0.9672 H 0 0 0 0 0 0 -6.8443 10.0301 0.6865 H 0 0 0 0 0 0 -11.3839 11.9437 1.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 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 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 24 25 1 0 0 0 M END > ZINC03990116 > 8.02032 > 6.06291e-05 > 1 > ZINC03990116-1833 $$$$ ZINC03991076 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.4639 -0.5366 0.6316 C 0 0 0 0 0 0 -0.1184 0.1652 0.4359 C 0 0 0 0 0 0 0.0616 1.5286 0.4363 C 0 0 0 0 0 0 -1.0864 2.4740 0.6548 C 0 0 0 0 0 0 -2.1707 2.1468 1.1384 O 0 0 0 0 0 0 -0.9503 3.9605 0.3004 C 0 0 0 0 0 0 0.1345 4.2644 -0.7480 C 0 0 0 0 0 0 1.4578 3.6698 -0.2341 C 0 0 0 0 0 0 1.3893 2.1859 0.1532 C 0 0 0 0 0 0 2.4811 1.6252 0.2456 O 0 0 0 0 0 0 0.2908 5.7920 -0.8730 C 0 0 0 0 0 0 -0.2397 3.7054 -2.1421 C 0 0 0 0 0 0 0.9213 -0.7254 0.1405 N 0 0 0 0 0 0 1.5451 -1.4535 1.0146 C 0 0 0 0 0 0 1.1800 -1.3853 2.3339 N 0 0 0 0 0 0 2.5859 -2.3594 0.7996 N 0 0 0 0 0 0 3.1505 -2.5093 -0.3573 C 0 0 0 0 0 0 4.1819 -3.3778 -0.6658 N 0 0 0 0 0 0 4.6414 -4.0032 -0.0269 H 0 0 0 0 0 0 4.5207 -3.2598 -1.9449 C 0 0 0 0 0 0 5.5002 -3.9181 -2.7064 C 0 0 0 0 0 0 5.6105 -3.5559 -4.0694 C 0 0 0 0 0 0 4.7603 -2.5669 -4.6284 C 0 0 0 0 0 0 3.7831 -1.9212 -3.8346 C 0 0 0 0 0 0 3.6885 -2.2946 -2.4842 C 0 0 0 0 0 0 2.8432 -1.8306 -1.5166 O 0 0 0 0 0 0 -2.1995 -0.1694 -0.0849 H 0 0 0 0 0 0 -1.3842 -1.6140 0.4790 H 0 0 0 0 0 0 -1.8472 -0.3752 1.6392 H 0 0 0 0 0 0 -0.7391 4.4967 1.2260 H 0 0 0 0 0 0 -1.9187 4.3213 -0.0482 H 0 0 0 0 0 0 1.7957 4.2147 0.6477 H 0 0 0 0 0 0 2.2395 3.7913 -0.9850 H 0 0 0 0 0 0 1.0724 6.0559 -1.5870 H 0 0 0 0 0 0 -0.6334 6.2616 -1.2130 H 0 0 0 0 0 0 0.5556 6.2499 0.0812 H 0 0 0 0 0 0 -0.3603 2.6218 -2.1522 H 0 0 0 0 0 0 -1.1767 4.1337 -2.5008 H 0 0 0 0 0 0 0.5270 3.9443 -2.8807 H 0 0 0 0 0 0 0.4336 -0.8089 2.6770 H 0 0 0 0 0 0 1.6579 -1.9309 3.0294 H 0 0 0 0 0 0 6.1447 -4.6694 -2.2749 H 0 0 0 0 0 0 6.3510 -4.0374 -4.6915 H 0 0 0 0 0 0 4.8591 -2.3023 -5.6712 H 0 0 0 0 0 0 3.1294 -1.1659 -4.2446 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03991076 > 33.301 > 8.33829e-05 > 1 > ZINC03991076-1834 $$$$ ZINC03991916 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.4032 -1.8023 -0.2669 C 0 0 0 0 0 0 -4.9182 -0.4387 0.1717 C 0 0 0 0 0 0 -5.6261 -0.3503 1.1718 O 0 0 0 0 0 0 -4.5308 0.6102 -0.5727 N 0 0 0 0 0 0 -4.8745 1.9714 -0.3755 C 0 0 0 0 0 0 -3.9032 2.9533 -0.6696 C 0 0 0 0 0 0 -4.1910 4.3175 -0.4658 C 0 0 0 0 0 0 -5.4582 4.6991 0.0144 C 0 0 0 0 0 0 -6.4504 3.7329 0.2647 C 0 0 0 0 0 0 -6.1589 2.3689 0.0692 C 0 0 0 0 0 0 -5.7950 6.4229 0.3627 S 0 0 0 0 0 0 -4.8102 7.2575 -0.3412 O 0 0 0 0 0 0 -7.2379 6.6528 0.2027 O 0 0 0 0 0 0 -5.4679 6.5272 2.0508 N 0 0 2 0 0 0 -4.1901 6.2077 2.5360 N 0 0 0 0 0 0 -4.1284 5.1349 3.2541 C 0 0 0 0 0 0 -5.2618 4.2893 3.6762 C 0 0 0 0 0 0 -6.3576 4.8269 4.3870 C 0 0 0 0 0 0 -7.4394 4.0049 4.7592 C 0 0 0 0 0 0 -7.4387 2.6264 4.4308 C 0 0 0 0 0 0 -6.3328 2.0940 3.7394 C 0 0 0 0 0 0 -5.2480 2.9131 3.3730 C 0 0 0 0 0 0 -8.4560 1.7538 4.7459 O 0 0 0 0 0 0 -9.5914 2.2632 5.4298 C 0 0 0 0 0 0 -3.3163 -1.8424 -0.1980 H 0 0 0 0 0 0 -4.8127 -2.5849 0.3729 H 0 0 0 0 0 0 -4.7017 -2.0142 -1.2936 H 0 0 0 0 0 0 -3.8609 0.4170 -1.3002 H 0 0 0 0 0 0 -2.9225 2.6707 -1.0241 H 0 0 0 0 0 0 -3.4434 5.0752 -0.6533 H 0 0 0 0 0 0 -7.4214 4.0387 0.6266 H 0 0 0 0 0 0 -6.9247 1.6355 0.2804 H 0 0 0 0 0 0 -6.2034 6.0512 2.5698 H 0 0 0 0 0 0 -3.1383 4.8049 3.5711 H 0 0 0 0 0 0 -6.3698 5.8738 4.6582 H 0 0 0 0 0 0 -8.2582 4.4555 5.2991 H 0 0 0 0 0 0 -6.3197 1.0444 3.4782 H 0 0 0 0 0 0 -4.4207 2.4765 2.8312 H 0 0 0 0 0 0 -9.3204 2.6675 6.4060 H 0 0 0 0 0 0 -10.0967 3.0334 4.8457 H 0 0 0 0 0 0 -10.3038 1.4549 5.5947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 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 23 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03991916 > 15.454 > 0.000127787 > 1 > 14_S_11_15_33 > 14_S_11_15_33 > ZINC03991916-1835 $$$$ ZINC03991922 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0362 1.5107 5.1673 C 0 0 0 0 0 0 -0.5794 1.6136 3.8243 N 0 0 0 0 0 0 -1.8884 1.2772 3.4816 C 0 0 0 0 0 0 -2.3518 1.4434 2.1995 C 0 0 0 0 0 0 -1.4717 1.9807 1.1305 C 0 0 0 0 0 0 -1.7726 2.2266 -0.0440 O 0 0 0 0 0 0 -0.1470 2.2374 1.5387 N 0 0 0 0 0 0 0.3397 2.0571 2.8456 C 0 0 0 0 0 0 1.5175 2.2809 3.1321 O 0 0 0 0 0 0 0.7620 2.7375 0.5195 C 0 0 0 0 0 0 -3.7519 1.0692 1.8370 C 0 0 0 0 0 0 -4.5304 1.0374 0.7995 N 0 0 0 0 0 0 -4.1644 1.4117 -0.4391 N 0 0 0 0 0 0 -4.9684 1.3674 -1.5102 C 0 0 0 0 0 0 -6.1241 0.9515 -1.4710 O 0 0 0 0 0 0 -4.3784 1.8662 -2.8272 C 0 0 0 0 0 0 -5.4471 1.9555 -3.8428 N 0 3 0 0 0 0 -5.6853 0.8945 -4.6607 C 0 0 0 0 0 0 -6.6776 0.9640 -5.6626 C 0 0 0 0 0 0 -7.4195 2.1528 -5.8107 C 0 0 0 0 0 0 -7.1553 3.2411 -4.9556 C 0 0 0 0 0 0 -6.1509 3.1128 -3.9716 C 0 0 0 0 0 0 -2.6638 0.7414 4.5096 N 0 0 0 0 0 0 0.6081 2.3710 5.3611 H 0 0 0 0 0 0 -0.8407 1.5383 5.8989 H 0 0 0 0 0 0 0.5209 0.5739 5.2163 H 0 0 0 0 0 0 0.7698 2.0130 -0.2965 H 0 0 0 0 0 0 1.7761 2.8551 0.9010 H 0 0 0 0 0 0 0.3787 3.7054 0.1924 H 0 0 0 0 0 0 -4.2688 0.7122 2.7244 H 0 0 0 0 0 0 -3.2036 1.7618 -0.4986 H 0 0 0 0 0 0 -3.9315 2.8539 -2.7090 H 0 0 0 0 0 0 -3.6095 1.1837 -3.1902 H 0 0 0 0 0 0 -5.0902 0.0092 -4.4885 H 0 0 0 0 0 0 -6.8767 0.1150 -6.3065 H 0 0 0 0 0 0 -8.1901 2.2266 -6.5695 H 0 0 0 0 0 0 -7.7244 4.1586 -5.0523 H 0 0 0 0 0 0 -5.9060 3.9063 -3.2804 H 0 0 0 0 0 0 -2.2651 0.5730 5.4240 H 0 0 0 0 0 0 -3.6077 0.4001 4.3957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 1 17 1 M END > ZINC03991922 > 55.2731 > 0.000145392 > 1 > ZINC03991922-1836 $$$$ ZINC03991981 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.7045 -0.6069 6.3978 C 0 0 0 0 0 0 2.9786 -0.4590 5.5596 C 0 0 0 0 0 0 2.7039 -0.4345 4.0935 C 0 0 0 0 0 0 2.6091 0.6643 3.2774 C 0 0 0 0 0 0 2.3038 0.3134 1.9321 C 0 0 0 0 0 0 2.1741 -1.0314 1.7178 C 0 0 0 0 0 0 2.4263 -1.9138 3.1993 S 0 0 0 0 0 0 1.8701 -1.6670 0.5333 N 0 0 0 0 0 0 1.6762 -0.8443 -0.4605 C 0 0 0 0 0 0 1.7836 0.5686 -0.3849 N 0 0 0 0 0 0 2.0820 1.2098 0.7735 C 0 0 0 0 0 0 2.1143 2.4387 0.8739 O 0 0 0 0 0 0 1.5956 1.3274 -1.6319 C 0 0 0 0 0 0 0.1095 1.5250 -1.9162 C 0 0 0 0 0 0 -0.4096 0.9732 -2.8821 O 0 0 0 0 0 0 -0.5661 2.2543 -1.0168 N 0 0 0 0 0 0 -1.9031 2.4910 -1.0517 N 0 0 0 0 0 0 -2.5229 2.7332 0.0537 C 0 0 0 0 0 0 -1.9625 2.5360 1.4078 C 0 0 0 0 0 0 -2.0056 3.6129 2.3190 C 0 0 0 0 0 0 -1.4814 3.4718 3.6192 C 0 0 0 0 0 0 -0.9200 2.2459 4.0226 C 0 0 0 0 0 0 -0.8900 1.1596 3.1289 C 0 0 0 0 0 0 -1.4092 1.2960 1.8275 C 0 0 0 0 0 0 -1.3620 0.2114 0.9963 O 0 0 0 0 0 0 1.9370 -0.6200 7.4627 H 0 0 0 0 0 0 1.0165 0.2189 6.2152 H 0 0 0 0 0 0 1.1831 -1.5346 6.1593 H 0 0 0 0 0 0 3.6592 -1.2808 5.7860 H 0 0 0 0 0 0 3.5014 0.4530 5.8500 H 0 0 0 0 0 0 2.7277 1.6922 3.5884 H 0 0 0 0 0 0 1.4130 -1.2119 -1.4543 H 0 0 0 0 0 0 2.0524 0.8009 -2.4717 H 0 0 0 0 0 0 2.0855 2.3023 -1.6056 H 0 0 0 0 0 0 -0.0742 2.6102 -0.2051 H 0 0 0 0 0 0 -3.5496 3.0958 -0.0067 H 0 0 0 0 0 0 -2.4316 4.5603 2.0206 H 0 0 0 0 0 0 -1.5091 4.3049 4.3073 H 0 0 0 0 0 0 -0.5151 2.1338 5.0181 H 0 0 0 0 0 0 -0.4620 0.2169 3.4416 H 0 0 0 0 0 0 -1.7591 0.3827 0.1502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 31 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 32 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 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 41 1 0 0 0 M END > ZINC03991981 > -12.8558 > 0.000138592 > 1 > ZINC03991981-1837 $$$$ ZINC03992897 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.4391 3.1627 -0.5326 C 0 0 0 0 0 0 -2.9975 3.2142 -0.3010 N 0 0 0 0 0 0 -2.2969 4.4069 -0.1221 C 0 0 0 0 0 0 -2.8161 5.7154 -0.1167 C 0 0 0 0 0 0 -1.9381 6.7717 0.1961 C 0 0 0 0 0 0 -0.5925 6.4977 0.5253 C 0 0 0 0 0 0 -0.1012 5.1732 0.5139 C 0 0 0 0 0 0 -0.9615 4.1167 0.1338 C 0 0 0 0 0 0 -0.8050 2.6432 0.0230 C 0 0 0 0 0 0 0.2784 1.8035 0.0242 C 0 0 0 0 0 0 1.7306 2.0996 0.0097 C 0 0 0 0 0 0 2.5990 1.1934 0.1116 N 0 0 0 0 0 0 1.9802 -0.0976 0.2157 C 0 0 0 0 0 0 2.6080 -1.1956 0.3575 N 0 0 0 0 0 0 1.9112 -2.4024 0.4342 C 0 0 0 0 0 0 1.6116 -2.9633 1.6941 C 0 0 0 0 0 0 0.9147 -4.1842 1.7792 C 0 0 0 0 0 0 0.5216 -4.8580 0.6066 C 0 0 0 0 0 0 0.8336 -4.3126 -0.6544 C 0 0 0 0 0 0 1.5319 -3.0923 -0.7394 C 0 0 0 0 0 0 0.4635 -4.9587 -1.7972 O 0 0 0 0 0 0 0.1917 0.0417 0.1130 S 0 0 0 0 0 0 2.1088 3.3802 -0.2488 O 0 0 0 0 0 0 -2.1847 2.1505 -0.1483 C 0 0 0 0 0 0 -2.5917 0.9883 -0.1692 O 0 0 0 0 0 0 -4.7833 2.1529 -0.7613 H 0 0 0 0 0 0 -4.9737 3.5071 0.3526 H 0 0 0 0 0 0 -4.7116 3.8012 -1.3728 H 0 0 0 0 0 0 -3.8582 5.9108 -0.3238 H 0 0 0 0 0 0 -2.3021 7.7890 0.2156 H 0 0 0 0 0 0 0.0654 7.3080 0.8053 H 0 0 0 0 0 0 0.9111 5.0180 0.8398 H 0 0 0 0 0 0 1.9161 -2.4574 2.5994 H 0 0 0 0 0 0 0.6846 -4.6055 2.7467 H 0 0 0 0 0 0 -0.0125 -5.7932 0.6877 H 0 0 0 0 0 0 1.7741 -2.6865 -1.7111 H 0 0 0 0 0 0 0.0109 -5.7734 -1.6453 H 0 0 0 0 0 0 3.0493 3.3156 -0.3206 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 M END > ZINC03992897 > 42.0691 > 8.08252e-05 > 1 > ZINC03992897-1838 $$$$ ZINC03993158 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.8375 -5.5878 0.1088 C 0 0 0 0 0 0 10.4732 -6.1502 -1.0132 C 0 0 0 0 0 0 9.7522 -6.9924 -1.8803 C 0 0 0 0 0 0 8.3936 -7.2735 -1.6372 C 0 0 0 0 0 0 7.7448 -6.7053 -0.5111 C 0 0 0 0 0 0 8.4806 -5.8682 0.3598 C 0 0 0 0 0 0 6.3287 -7.0025 -0.2175 C 0 0 0 0 0 0 5.3946 -6.1293 -0.0526 N 0 0 0 0 0 0 5.6610 -4.8101 -0.2402 N 0 0 0 0 0 0 4.7547 -3.8332 -0.0936 C 0 0 0 0 0 0 3.5848 -4.0298 0.2410 O 0 0 0 0 0 0 5.2336 -2.4053 -0.3471 C 0 0 0 0 0 0 4.1123 -1.6160 -0.8346 N 0 0 0 0 0 0 4.0920 -0.9293 -1.9781 C 0 0 0 0 0 0 5.0953 -0.7378 -2.6618 O 0 0 0 0 0 0 2.7631 -0.3447 -2.3554 C 0 0 0 0 0 0 1.5569 -1.0251 -2.0654 C 0 0 0 0 0 0 0.3187 -0.4654 -2.4368 C 0 0 0 0 0 0 0.2702 0.7717 -3.1060 C 0 0 0 0 0 0 1.4783 1.4407 -3.4341 C 0 0 0 0 0 0 2.7123 0.8823 -3.0511 C 0 0 0 0 0 0 1.4713 2.6356 -4.1168 O 0 0 0 0 0 0 0.2401 2.9335 -4.7651 C 0 0 0 0 0 0 -0.9240 2.6783 -3.7951 C 0 0 0 0 0 0 -0.9555 1.3001 -3.4415 O 0 0 0 0 0 0 7.7375 -8.0843 -2.5219 O 0 0 0 0 0 0 10.3938 -4.9498 0.7812 H 0 0 0 0 0 0 11.5154 -5.9412 -1.2087 H 0 0 0 0 0 0 10.2436 -7.4240 -2.7408 H 0 0 0 0 0 0 8.0074 -5.4496 1.2372 H 0 0 0 0 0 0 6.0552 -8.0556 -0.1432 H 0 0 0 0 0 0 6.6003 -4.5871 -0.5359 H 0 0 0 0 0 0 6.0689 -2.4076 -1.0500 H 0 0 0 0 0 0 5.5936 -1.9767 0.5880 H 0 0 0 0 0 0 3.2357 -1.7687 -0.3573 H 0 0 0 0 0 0 1.5689 -1.9832 -1.5647 H 0 0 0 0 0 0 -0.6003 -0.9841 -2.2063 H 0 0 0 0 0 0 3.6290 1.3976 -3.3007 H 0 0 0 0 0 0 0.2508 3.9768 -5.0807 H 0 0 0 0 0 0 0.1373 2.3241 -5.6641 H 0 0 0 0 0 0 -0.8215 3.2891 -2.8970 H 0 0 0 0 0 0 -1.8727 2.9448 -4.2611 H 0 0 0 0 0 0 6.8002 -8.1221 -2.4013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03993158 > -2.22677 > 8.62393e-05 > 1 > ZINC03993158-1839 $$$$ ZINC03993258 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8942 2.3128 -0.7535 C 0 0 0 0 0 0 4.0247 0.9554 -0.1214 C 0 0 0 0 0 0 4.9468 0.0105 -0.5119 C 0 0 0 0 0 0 4.8185 -1.4521 0.4356 S 0 0 0 0 0 0 3.5096 -0.7921 1.3694 C 0 0 0 0 0 0 3.2094 0.4798 0.9583 C 0 0 0 0 0 0 2.0969 1.1654 1.6768 C 0 0 0 0 0 0 1.7015 2.2939 1.3704 O 0 0 0 0 0 0 1.5333 0.4376 2.6738 N 0 0 0 0 0 0 1.9469 -0.8845 2.9743 C 0 0 0 0 0 0 2.9088 -1.5236 2.3703 N 0 0 0 0 0 0 0.4787 1.0231 3.5136 C 0 0 0 0 0 0 -0.8829 0.5196 3.0508 C 0 0 0 0 0 0 -1.3162 -0.5449 3.4847 O 0 0 0 0 0 0 -1.5123 1.2821 2.1471 N 0 0 0 0 0 0 -2.6862 0.9542 1.5514 N 0 0 0 0 0 0 -3.1375 1.6822 0.5871 C 0 0 0 0 0 0 -2.4476 2.8347 -0.0319 C 0 0 0 0 0 0 -1.1146 2.7028 -0.4881 C 0 0 0 0 0 0 -0.4478 3.7886 -1.0861 C 0 0 0 0 0 0 -1.1152 5.0156 -1.2514 C 0 0 0 0 0 0 -2.4468 5.1537 -0.8176 C 0 0 0 0 0 0 -3.1159 4.0739 -0.2087 C 0 0 0 0 0 0 -4.4021 4.2734 0.2123 O 0 0 0 0 0 0 5.9722 0.1127 -1.5931 C 0 0 0 0 0 0 4.0094 3.1034 -0.0116 H 0 0 0 0 0 0 4.6411 2.4862 -1.5274 H 0 0 0 0 0 0 2.9143 2.4365 -1.2144 H 0 0 0 0 0 0 1.3815 -1.3496 3.7844 H 0 0 0 0 0 0 0.4961 2.1145 3.5162 H 0 0 0 0 0 0 0.6204 0.7351 4.5567 H 0 0 0 0 0 0 -1.0704 2.1299 1.8153 H 0 0 0 0 0 0 -4.1231 1.4351 0.1911 H 0 0 0 0 0 0 -0.5929 1.7613 -0.3869 H 0 0 0 0 0 0 0.5744 3.6769 -1.4194 H 0 0 0 0 0 0 -0.6083 5.8512 -1.7124 H 0 0 0 0 0 0 -2.9576 6.0972 -0.9467 H 0 0 0 0 0 0 -4.7572 3.5692 0.7336 H 0 0 0 0 0 0 6.5503 -0.8079 -1.6771 H 0 0 0 0 0 0 5.5011 0.2987 -2.5583 H 0 0 0 0 0 0 6.6694 0.9259 -1.3908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 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 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 29 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 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 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 24 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03993258 > -3.08224 > 8.32446e-05 > 1 > ZINC03993258-1840 $$$$ ZINC03994742 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 -6.4038 -1.0335 -2.0819 C 0 0 0 0 0 0 -5.0223 -1.6283 -2.2472 C 0 0 0 0 0 0 -4.8383 -3.0043 -2.4699 C 0 0 0 0 0 0 -3.5268 -3.4954 -2.5854 C 0 0 0 0 0 0 -2.4292 -2.7204 -2.4975 N 0 0 0 0 0 0 -2.6049 -1.3872 -2.2822 C 0 0 0 0 0 0 -3.8865 -0.8104 -2.1731 C 0 0 0 0 0 0 -1.4072 -0.4985 -2.1873 C 0 0 0 0 0 0 -1.2557 0.4748 -2.9294 O 0 0 0 0 0 0 -0.4171 -0.8039 -1.1426 C 0 0 0 0 0 0 0.2113 0.0224 -0.2395 C 0 0 0 0 0 0 1.0641 -0.8189 0.5583 C 0 0 0 0 0 0 1.9471 -0.5994 1.6418 C 0 0 0 0 0 0 2.6654 -1.6611 2.2266 C 0 0 0 0 0 0 2.5071 -2.9754 1.7473 C 0 0 0 0 0 0 1.6250 -3.2326 0.6807 C 0 0 0 0 0 0 0.9185 -2.1632 0.1024 C 0 0 0 0 0 0 0.0013 -2.1083 -0.9210 N 0 0 0 0 0 0 -0.4309 -2.8727 -1.4269 H 0 0 0 0 0 0 3.5136 -1.4204 3.2534 F 0 0 0 0 0 0 -0.0177 1.4999 -0.0697 C 0 0 0 0 0 0 -1.3018 1.7549 0.6532 C 0 0 0 0 0 0 -2.6848 2.0928 2.2011 N 0 0 0 0 0 0 -3.3554 1.9961 1.0466 N 0 0 0 0 0 0 -2.4965 1.7822 0.0427 N 0 0 0 0 0 0 -6.7320 -0.5775 -3.0157 H 0 0 0 0 0 0 -7.1283 -1.7932 -1.7896 H 0 0 0 0 0 0 -6.3919 -0.2629 -1.3095 H 0 0 0 0 0 0 -5.6794 -3.6770 -2.5378 H 0 0 0 0 0 0 -3.3535 -4.5483 -2.7518 H 0 0 0 0 0 0 -3.9708 0.2538 -1.9796 H 0 0 0 0 0 0 2.0561 0.4000 2.0338 H 0 0 0 0 0 0 3.0594 -3.7800 2.2094 H 0 0 0 0 0 0 1.4882 -4.2379 0.3158 H 0 0 0 0 0 0 0.8204 1.9442 0.4660 H 0 0 0 0 0 0 -0.0162 1.9929 -1.0415 H 0 0 0 0 0 0 -1.3721 1.9400 1.9783 N 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 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 32 1 0 0 0 14 15 1 0 0 0 14 20 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 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 25 2 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 M CHG 1 37 -1 M END > ZINC03994742 > -1.96732 > 9.1756e-05 > 1 > ZINC03994742-1841 $$$$ ZINC03995496 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0118 -0.0563 1.3511 C 0 0 0 0 0 0 -0.0977 1.3896 0.8999 C 0 0 0 0 0 0 -1.2022 1.9161 0.4860 N 0 0 0 0 0 0 -2.3470 1.1918 0.4290 N 0 0 0 0 0 0 -3.5216 1.6685 -0.0082 C 0 0 0 0 0 0 -3.6764 2.7985 -0.4694 O 0 0 0 0 0 0 -4.6551 0.6850 0.0215 C 0 0 0 0 0 0 -4.7838 -0.2532 1.0856 C 0 0 0 0 0 0 -5.8596 -1.1706 1.1179 C 0 0 0 0 0 0 -6.7966 -1.1177 0.0748 C 0 0 0 0 0 0 -6.6872 -0.2017 -0.9502 C 0 0 0 0 0 0 -5.6306 0.7202 -1.0056 C 0 0 0 0 0 0 -7.7214 -0.3610 -1.8139 O 0 0 0 0 0 0 -8.4976 -1.4099 -1.2946 C 0 0 0 0 0 0 -7.9026 -1.8809 -0.1122 O 0 0 0 0 0 0 1.1165 2.2479 0.9325 C 0 0 0 0 0 0 2.3927 1.7009 1.2086 C 0 0 0 0 0 0 3.5414 2.5154 1.2379 C 0 0 0 0 0 0 3.4444 3.9021 0.9934 C 0 0 0 0 0 0 2.1784 4.4565 0.7204 C 0 0 0 0 0 0 1.0313 3.6407 0.6874 C 0 0 0 0 0 0 4.5144 4.7196 1.0117 N 0 0 0 0 0 0 6.1894 4.3781 1.2144 S 0 0 0 0 0 0 6.8507 5.6872 1.1850 O 0 0 0 0 0 0 6.3047 3.4847 2.3734 O 0 0 0 0 0 0 6.6180 3.4679 -0.3005 C 0 0 0 0 0 0 0.3915 -0.1046 2.3721 H 0 0 0 0 0 0 -0.9254 -0.6086 1.3415 H 0 0 0 0 0 0 0.7028 -0.6038 0.7099 H 0 0 0 0 0 0 -2.2863 0.2341 0.7312 H 0 0 0 0 0 0 -4.0685 -0.2658 1.8950 H 0 0 0 0 0 0 -5.9681 -1.8847 1.9208 H 0 0 0 0 0 0 -5.5652 1.4369 -1.8121 H 0 0 0 0 0 0 -8.5550 -2.2186 -2.0240 H 0 0 0 0 0 0 -9.5032 -1.0469 -1.0786 H 0 0 0 0 0 0 2.5188 0.6479 1.4072 H 0 0 0 0 0 0 4.4902 2.0542 1.4663 H 0 0 0 0 0 0 2.0693 5.5142 0.5290 H 0 0 0 0 0 0 0.0783 4.1043 0.4729 H 0 0 0 0 0 0 4.3186 5.7084 1.0140 H 0 0 0 0 0 0 6.4096 4.0969 -1.1628 H 0 0 0 0 0 0 7.6802 3.2342 -0.2645 H 0 0 0 0 0 0 6.0402 2.5491 -0.3498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03995496 > -30.4803 > 0.000119955 > 1 > ZINC03995496-1842 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4449 -1.0308 0.8060 C 0 0 0 0 0 0 0.0278 -0.1444 -0.3639 C 0 0 0 0 0 0 1.3128 0.5545 0.0101 C 0 0 0 0 0 0 2.5242 -0.0266 0.4309 C 0 0 0 0 0 0 3.6129 0.8267 0.7137 C 0 0 0 0 0 0 3.4792 2.2282 0.5723 C 0 0 0 0 0 0 2.2568 2.7936 0.1457 C 0 0 0 0 0 0 1.1797 1.9286 -0.1335 C 0 0 0 0 0 0 -0.0643 2.2261 -0.5401 N 0 0 0 0 0 0 -0.8753 1.0867 -0.6091 C 0 0 0 0 0 0 -2.2191 1.1418 -0.7840 C 0 0 0 0 0 0 -3.1569 0.0064 -0.8320 C 0 0 0 0 0 0 -2.9200 -1.0617 -1.3930 O 0 0 0 0 0 0 -4.5288 0.2467 -0.2044 C 0 0 0 0 0 0 -5.4549 -1.2887 0.0925 S 0 0 0 0 0 0 -6.9609 -0.6001 0.8160 C 0 0 0 0 0 0 -7.8600 -1.6195 1.1309 N 0 0 0 0 0 0 -7.6074 -2.5745 0.9382 H 0 0 0 0 0 0 -9.0706 -1.4106 1.6857 C 0 0 0 0 0 0 -9.8177 -2.3519 1.9400 O 0 0 0 0 0 0 -9.3890 -0.0056 1.9429 C 0 0 0 0 0 0 -8.4880 0.9507 1.6218 C 0 0 0 0 0 0 -7.2548 0.6433 1.0490 N 0 0 0 0 0 0 -8.6616 2.3042 1.8107 N 0 0 0 0 0 0 -0.4953 3.5855 -0.8493 C 0 0 0 0 0 0 0.2796 -0.9512 -1.6519 C 0 0 0 0 0 0 -1.3498 -1.5872 0.5711 H 0 0 0 0 0 0 0.3109 -1.7707 1.0684 H 0 0 0 0 0 0 -0.6405 -0.4332 1.6967 H 0 0 0 0 0 0 2.6185 -1.0976 0.5304 H 0 0 0 0 0 0 4.5537 0.4058 1.0385 H 0 0 0 0 0 0 4.3184 2.8714 0.7927 H 0 0 0 0 0 0 2.1624 3.8636 0.0465 H 0 0 0 0 0 0 -2.6888 2.1066 -0.8826 H 0 0 0 0 0 0 -4.4037 0.7720 0.7425 H 0 0 0 0 0 0 -5.1124 0.8912 -0.8614 H 0 0 0 0 0 0 -10.3413 0.2442 2.3864 H 0 0 0 0 0 0 -9.5008 2.6951 2.2148 H 0 0 0 0 0 0 -7.9462 2.9659 1.5475 H 0 0 0 0 0 0 -0.9524 4.0471 0.0263 H 0 0 0 0 0 0 0.3394 4.2087 -1.1694 H 0 0 0 0 0 0 -1.2192 3.5917 -1.6641 H 0 0 0 0 0 0 0.5972 -0.2992 -2.4663 H 0 0 0 0 0 0 1.0632 -1.6941 -1.5038 H 0 0 0 0 0 0 -0.6012 -1.4895 -1.9918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > -8.52538 > 8.03619e-05 > 1 > ZINC03997186-1843 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.4268 -1.3844 0.0265 C 0 0 0 0 0 0 -0.0253 -0.0968 -0.7210 C 0 0 0 0 0 0 1.2715 0.4287 -0.1535 C 0 0 0 0 0 0 2.5104 -0.2348 -0.0680 C 0 0 0 0 0 0 3.6033 0.4578 0.4969 C 0 0 0 0 0 0 3.4458 1.7848 0.9614 C 0 0 0 0 0 0 2.1956 2.4357 0.8653 C 0 0 0 0 0 0 1.1147 1.7320 0.2968 C 0 0 0 0 0 0 -0.1527 2.1306 0.1057 N 0 0 0 0 0 0 -0.9513 1.1026 -0.4130 C 0 0 0 0 0 0 -2.3001 1.1991 -0.5259 C 0 0 0 0 0 0 -3.2461 0.1807 -1.0254 C 0 0 0 0 0 0 -2.9789 -0.6858 -1.8540 O 0 0 0 0 0 0 -4.6835 0.2819 -0.5391 C 0 0 0 0 0 0 -4.7817 0.0559 1.2598 S 0 0 0 0 0 0 -6.5390 0.1302 1.5108 C 0 0 0 0 0 0 -6.9490 -0.1630 2.7349 N 0 0 0 0 0 0 -9.6577 -0.3588 4.2806 H 0 0 0 0 0 0 -8.2659 -0.1085 2.9550 C 0 0 0 0 0 0 -8.7208 -0.4060 4.2029 O 0 0 0 0 0 0 -9.1680 0.2446 1.9412 C 0 0 0 0 0 0 -8.6034 0.5353 0.6961 C 0 0 0 0 0 0 -7.2912 0.4839 0.4722 N 0 0 0 0 0 0 -9.3592 0.8861 -0.3442 N 0 0 0 0 0 0 -0.6281 3.4674 0.4470 C 0 0 0 0 0 0 0.1705 -0.3184 -2.2335 C 0 0 0 0 0 0 -1.3434 -1.8268 -0.3558 H 0 0 0 0 0 0 0.3449 -2.1485 -0.0619 H 0 0 0 0 0 0 -0.5739 -1.1887 1.0891 H 0 0 0 0 0 0 2.6205 -1.2470 -0.4274 H 0 0 0 0 0 0 4.5644 -0.0297 0.5748 H 0 0 0 0 0 0 4.2877 2.3044 1.3945 H 0 0 0 0 0 0 2.0850 3.4452 1.2288 H 0 0 0 0 0 0 -2.7772 2.1083 -0.2000 H 0 0 0 0 0 0 -5.0961 1.2528 -0.8117 H 0 0 0 0 0 0 -5.2875 -0.4814 -1.0300 H 0 0 0 0 0 0 -10.2326 0.2940 2.1064 H 0 0 0 0 0 0 -10.3658 0.8810 -0.3127 H 0 0 0 0 0 0 -8.9249 1.0297 -1.2431 H 0 0 0 0 0 0 -1.0983 3.4611 1.4308 H 0 0 0 0 0 0 0.1805 4.1972 0.4582 H 0 0 0 0 0 0 -1.3563 3.8202 -0.2833 H 0 0 0 0 0 0 0.4457 0.6119 -2.7315 H 0 0 0 0 0 0 0.9650 -1.0392 -2.4252 H 0 0 0 0 0 0 -0.7205 -0.6982 -2.7256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > -129.718 > 0.000115085 > 1 > ZINC03997186-1844 $$$$ ZINC03997186 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.5378 -0.4556 0.7204 C 0 0 0 0 0 0 -0.5900 0.0608 -0.3788 C 0 0 0 0 0 0 0.6924 0.5491 0.2485 C 0 0 0 0 0 0 1.6083 -0.1851 1.0255 C 0 0 0 0 0 0 2.7520 0.4801 1.5179 C 0 0 0 0 0 0 2.9614 1.8498 1.2319 C 0 0 0 0 0 0 2.0324 2.5705 0.4485 C 0 0 0 0 0 0 0.8970 1.8923 -0.0389 C 0 0 0 0 0 0 -0.1115 2.3564 -0.7949 N 0 0 0 0 0 0 -1.0776 1.3726 -1.0324 C 0 0 0 0 0 0 -2.2270 1.5914 -1.7138 C 0 0 0 0 0 0 -3.2548 0.5760 -1.9701 C 0 0 0 0 0 0 -3.2106 -0.1780 -2.9402 O 0 0 0 0 0 0 -4.4604 0.5575 -1.0304 C 0 0 0 0 0 0 -5.1805 -1.1059 -0.8672 S 0 0 0 0 0 0 -6.3475 -0.9471 0.5242 C 0 0 0 0 0 0 -6.8559 -1.9608 1.1554 N 0 0 0 0 0 0 -6.3129 1.1343 0.2669 H 0 0 0 0 0 0 -7.7406 -1.7505 2.2202 C 0 0 0 0 0 0 -8.2401 -2.6866 2.8410 O 0 0 0 0 0 0 -8.0510 -0.3593 2.5721 C 0 0 0 0 0 0 -7.5059 0.6651 1.8828 C 0 0 0 0 0 0 -6.6446 0.3775 0.8371 N 0 0 0 0 0 0 -7.8265 1.9607 2.2411 N 0 0 0 0 0 0 -0.1511 3.7123 -1.3334 C 0 0 0 0 0 0 -0.2732 -1.0274 -1.4204 C 0 0 0 0 0 0 -2.4526 -0.8777 0.3115 H 0 0 0 0 0 0 -1.0687 -1.2499 1.3012 H 0 0 0 0 0 0 -1.8095 0.3394 1.4155 H 0 0 0 0 0 0 1.4399 -1.2304 1.2382 H 0 0 0 0 0 0 3.4705 -0.0609 2.1168 H 0 0 0 0 0 0 3.8391 2.3488 1.6154 H 0 0 0 0 0 0 2.2008 3.6154 0.2405 H 0 0 0 0 0 0 -2.4403 2.5688 -2.1139 H 0 0 0 0 0 0 -4.1418 0.9081 -0.0485 H 0 0 0 0 0 0 -5.2131 1.2454 -1.4130 H 0 0 0 0 0 0 -8.7287 -0.1812 3.3942 H 0 0 0 0 0 0 -8.4558 2.1454 3.0119 H 0 0 0 0 0 0 -7.4479 2.7857 1.8002 H 0 0 0 0 0 0 -0.7879 4.3465 -0.7162 H 0 0 0 0 0 0 0.8395 4.1632 -1.3777 H 0 0 0 0 0 0 -0.5396 3.7165 -2.3518 H 0 0 0 0 0 0 0.3736 -0.6403 -2.2085 H 0 0 0 0 0 0 0.2370 -1.8755 -0.9640 H 0 0 0 0 0 0 -1.1723 -1.4171 -1.8948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997186 > 28.1514 > 0.000121262 > 1 > ZINC03997186-1845 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9248 -7.6512 -0.2531 C 0 0 0 0 0 0 5.3051 -7.2350 -0.7931 C 0 0 0 0 0 0 6.4061 -7.8280 0.0427 C 0 0 0 0 0 0 6.6645 -9.1875 0.2977 C 0 0 0 0 0 0 7.7630 -9.5136 1.1221 C 0 0 0 0 0 0 8.5727 -8.4915 1.6715 C 0 0 0 0 0 0 8.2973 -7.1322 1.4014 C 0 0 0 0 0 0 7.1997 -6.8195 0.5733 C 0 0 0 0 0 0 6.7472 -5.6168 0.1740 N 0 0 0 0 0 0 5.5699 -5.7383 -0.5855 C 0 0 0 0 0 0 4.7385 -4.7960 -1.0956 C 0 0 0 0 0 0 4.8141 -3.3353 -0.9317 C 0 0 0 0 0 0 5.0174 -2.7789 0.1478 O 0 0 0 0 0 0 4.5267 -2.5025 -2.1791 C 0 0 0 0 0 0 5.0740 -0.7766 -2.0223 S 0 0 0 0 0 0 4.5776 -0.1522 -3.6440 C 0 0 0 0 0 0 4.8952 1.2012 -3.7631 N 0 0 0 0 0 0 5.3358 1.6726 -2.9907 H 0 0 0 0 0 0 4.6460 1.9389 -4.8634 C 0 0 0 0 0 0 4.9511 3.1279 -4.9066 O 0 0 0 0 0 0 4.0018 1.2071 -5.9548 C 0 0 0 0 0 0 3.7110 -0.1043 -5.7965 C 0 0 0 0 0 0 4.0060 -0.7910 -4.6197 N 0 0 0 0 0 0 3.1080 -0.9061 -6.7404 N 0 0 0 0 0 0 7.4839 -4.3879 0.4555 C 0 0 0 0 0 0 5.4771 -7.6308 -2.2696 C 0 0 0 0 0 0 3.1127 -7.2073 -0.8282 H 0 0 0 0 0 0 3.7950 -8.7328 -0.2889 H 0 0 0 0 0 0 3.8029 -7.3405 0.7855 H 0 0 0 0 0 0 6.0384 -9.9590 -0.1251 H 0 0 0 0 0 0 7.9845 -10.5492 1.3369 H 0 0 0 0 0 0 9.4079 -8.7518 2.3050 H 0 0 0 0 0 0 8.9172 -6.3625 1.8339 H 0 0 0 0 0 0 3.8972 -5.1378 -1.6780 H 0 0 0 0 0 0 3.4554 -2.5183 -2.3783 H 0 0 0 0 0 0 5.0254 -2.9552 -3.0362 H 0 0 0 0 0 0 3.7688 1.7288 -6.8710 H 0 0 0 0 0 0 2.8235 -0.5623 -7.6467 H 0 0 0 0 0 0 2.9138 -1.8792 -6.5545 H 0 0 0 0 0 0 7.0591 -3.8807 1.3225 H 0 0 0 0 0 0 8.5373 -4.5765 0.6569 H 0 0 0 0 0 0 7.4553 -3.7084 -0.3951 H 0 0 0 0 0 0 6.4501 -7.3151 -2.6484 H 0 0 0 0 0 0 5.4092 -8.7110 -2.3998 H 0 0 0 0 0 0 4.7132 -7.1751 -2.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > -5.899 > 0.000140603 > 1 > ZINC03997187-1846 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2664 -7.8255 -0.9879 C 0 0 0 0 0 0 5.6338 -7.1225 -1.0690 C 0 0 0 0 0 0 6.5778 -7.6661 -0.0311 C 0 0 0 0 0 0 7.0090 -8.9945 0.1403 C 0 0 0 0 0 0 7.9098 -9.2718 1.1915 C 0 0 0 0 0 0 8.3585 -8.2334 2.0418 C 0 0 0 0 0 0 7.9153 -6.9053 1.8507 C 0 0 0 0 0 0 7.0175 -6.6417 0.7966 C 0 0 0 0 0 0 6.4683 -5.4740 0.4183 N 0 0 0 0 0 0 5.5495 -5.6552 -0.6299 C 0 0 0 0 0 0 4.6968 -4.7853 -1.2264 C 0 0 0 0 0 0 4.4383 -3.3754 -0.8810 C 0 0 0 0 0 0 4.3649 -2.9442 0.2691 O 0 0 0 0 0 0 4.1405 -2.4252 -2.0294 C 0 0 0 0 0 0 5.5827 -2.2531 -3.1182 S 0 0 0 0 0 0 4.9803 -1.0553 -4.2837 C 0 0 0 0 0 0 5.8847 -0.5793 -5.1250 N 0 0 0 0 0 0 5.9934 1.4565 -7.4932 H 0 0 0 0 0 0 5.4582 0.3181 -6.0185 C 0 0 0 0 0 0 6.3635 0.8287 -6.8975 O 0 0 0 0 0 0 4.1196 0.7329 -6.0643 C 0 0 0 0 0 0 3.2673 0.1494 -5.1226 C 0 0 0 0 0 0 3.6875 -0.7465 -4.2306 N 0 0 0 0 0 0 1.9729 0.4628 -5.0693 N 0 0 0 0 0 0 6.9370 -4.1991 0.9524 C 0 0 0 0 0 0 6.2497 -7.2444 -2.4732 C 0 0 0 0 0 0 3.5604 -7.4252 -1.7148 H 0 0 0 0 0 0 4.3589 -8.8945 -1.1795 H 0 0 0 0 0 0 3.8255 -7.7063 0.0028 H 0 0 0 0 0 0 6.6603 -9.7784 -0.5152 H 0 0 0 0 0 0 8.2572 -10.2830 1.3478 H 0 0 0 0 0 0 9.0450 -8.4570 2.8450 H 0 0 0 0 0 0 8.2568 -6.1216 2.5089 H 0 0 0 0 0 0 4.1067 -5.1560 -2.0494 H 0 0 0 0 0 0 3.8706 -1.4466 -1.6321 H 0 0 0 0 0 0 3.2894 -2.7948 -2.6005 H 0 0 0 0 0 0 3.7626 1.4553 -6.7811 H 0 0 0 0 0 0 1.5575 1.1706 -5.6529 H 0 0 0 0 0 0 1.3953 0.0589 -4.3478 H 0 0 0 0 0 0 6.2822 -3.8587 1.7549 H 0 0 0 0 0 0 7.9498 -4.2697 1.3470 H 0 0 0 0 0 0 6.9650 -3.4355 0.1757 H 0 0 0 0 0 0 7.2079 -6.7257 -2.5256 H 0 0 0 0 0 0 6.4246 -8.2865 -2.7406 H 0 0 0 0 0 0 5.6003 -6.8122 -3.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > -127.125 > 0.000115674 > 1 > ZINC03997187-1847 $$$$ ZINC03997187 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7108 -7.6650 0.9969 C 0 0 0 0 0 0 4.8229 -7.1071 -0.4312 C 0 0 0 0 0 0 6.2643 -7.0611 -0.8648 C 0 0 0 0 0 0 7.1319 -8.1371 -1.1276 C 0 0 0 0 0 0 8.4632 -7.8431 -1.4970 C 0 0 0 0 0 0 8.9019 -6.5004 -1.5910 C 0 0 0 0 0 0 8.0159 -5.4339 -1.3185 C 0 0 0 0 0 0 6.6896 -5.7431 -0.9601 C 0 0 0 0 0 0 5.6851 -4.9082 -0.6483 N 0 0 0 0 0 0 4.4841 -5.6115 -0.4622 C 0 0 0 0 0 0 3.2129 -5.1551 -0.3541 C 0 0 0 0 0 0 2.7464 -3.7751 -0.5597 C 0 0 0 0 0 0 1.8968 -3.2679 0.1699 O 0 0 0 0 0 0 3.2552 -2.9995 -1.7771 C 0 0 0 0 0 0 3.6124 -1.2610 -1.3720 S 0 0 0 0 0 0 4.7874 -0.7344 -2.6637 C 0 0 0 0 0 0 5.4935 0.3521 -2.5915 N 0 0 0 0 0 0 4.2305 -2.4057 -3.8042 H 0 0 0 0 0 0 6.3843 0.6780 -3.6218 C 0 0 0 0 0 0 7.0651 1.7010 -3.5887 O 0 0 0 0 0 0 6.4808 -0.2579 -4.7489 C 0 0 0 0 0 0 5.7243 -1.3750 -4.7847 C 0 0 0 0 0 0 4.8529 -1.6198 -3.7368 N 0 0 0 0 0 0 5.8430 -2.2331 -5.8611 N 0 0 0 0 0 0 5.9823 -3.5665 -0.1516 C 0 0 0 0 0 0 3.9707 -7.9192 -1.4240 C 0 0 0 0 0 0 3.6793 -7.6537 1.3490 H 0 0 0 0 0 0 5.0681 -8.6935 1.0504 H 0 0 0 0 0 0 5.3033 -7.0742 1.6968 H 0 0 0 0 0 0 6.7909 -9.1581 -1.0421 H 0 0 0 0 0 0 9.1527 -8.6492 -1.7035 H 0 0 0 0 0 0 9.9234 -6.2883 -1.8707 H 0 0 0 0 0 0 8.3517 -4.4103 -1.3914 H 0 0 0 0 0 0 2.4258 -5.8712 -0.1753 H 0 0 0 0 0 0 2.4982 -3.0359 -2.5595 H 0 0 0 0 0 0 4.1483 -3.4889 -2.1598 H 0 0 0 0 0 0 7.1721 -0.0263 -5.5459 H 0 0 0 0 0 0 6.4972 -2.0419 -6.6089 H 0 0 0 0 0 0 5.3729 -3.1237 -5.9319 H 0 0 0 0 0 0 5.1928 -3.1820 0.4933 H 0 0 0 0 0 0 6.8948 -3.5723 0.4461 H 0 0 0 0 0 0 6.1328 -2.8716 -0.9779 H 0 0 0 0 0 0 4.0313 -7.4991 -2.4285 H 0 0 0 0 0 0 4.3100 -8.9536 -1.4806 H 0 0 0 0 0 0 2.9204 -7.9411 -1.1344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC03997187 > 27.5263 > 7.65894e-05 > 1 > ZINC03997187-1848 $$$$ ZINC03997416 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -0.7655 0.4477 -2.0963 C 0 0 0 0 0 0 -1.1999 -0.9799 -1.7945 C 0 0 0 0 0 0 -1.7986 -1.2203 -0.7496 O 0 0 0 0 0 0 -0.8603 -1.9052 -2.7071 N 0 0 0 0 0 0 -1.1556 -3.2933 -2.6905 C 0 0 0 0 0 0 -0.2378 -4.1719 -3.3032 C 0 0 0 0 0 0 -0.4928 -5.5558 -3.3380 C 0 0 0 0 0 0 -1.6722 -6.0708 -2.7673 C 0 0 0 0 0 0 -2.6059 -5.2006 -2.1590 C 0 0 0 0 0 0 -2.3489 -3.8134 -2.1372 C 0 0 0 0 0 0 -3.8821 -5.7283 -1.5744 C 0 0 0 0 0 0 -4.9427 -5.1205 -1.7091 O 0 0 0 0 0 0 -3.7411 -6.8534 -0.8599 N 0 0 0 0 0 0 -4.7572 -7.5285 -0.2642 N 0 0 0 0 0 0 -4.4968 -8.5078 0.5356 C 0 0 0 0 0 0 -3.1622 -8.8988 1.0440 C 0 0 0 0 0 0 -2.2562 -7.9239 1.5224 C 0 0 0 0 0 0 -0.9940 -8.3002 2.0175 C 0 0 0 0 0 0 -0.6249 -9.6576 2.0537 C 0 0 0 0 0 0 -1.5249 -10.6521 1.6004 C 0 0 0 0 0 0 -2.7867 -10.2637 1.1049 C 0 0 0 0 0 0 -3.6169 -11.2613 0.6828 O 0 0 0 0 0 0 -1.2577 -12.0062 1.6055 O 0 0 0 0 0 0 -0.0049 -12.4379 2.1176 C 0 0 0 0 0 0 -1.1277 1.1245 -1.3217 H 0 0 0 0 0 0 0.3214 0.5191 -2.1286 H 0 0 0 0 0 0 -1.1722 0.7787 -3.0518 H 0 0 0 0 0 0 -0.2791 -1.5858 -3.4644 H 0 0 0 0 0 0 0.6716 -3.7934 -3.7464 H 0 0 0 0 0 0 0.2141 -6.2223 -3.8108 H 0 0 0 0 0 0 -1.8661 -7.1329 -2.8212 H 0 0 0 0 0 0 -3.0834 -3.1565 -1.6906 H 0 0 0 0 0 0 -2.8204 -7.2449 -0.7419 H 0 0 0 0 0 0 -5.3374 -9.1159 0.8720 H 0 0 0 0 0 0 -2.5340 -6.8787 1.5282 H 0 0 0 0 0 0 -0.3109 -7.5447 2.3797 H 0 0 0 0 0 0 0.3499 -9.9098 2.4423 H 0 0 0 0 0 0 -3.1767 -12.0918 0.8099 H 0 0 0 0 0 0 0.8246 -12.0360 1.5342 H 0 0 0 0 0 0 0.1178 -12.1544 3.1639 H 0 0 0 0 0 0 0.0514 -13.5251 2.0630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 15 16 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 23 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC03997416 > 15.9878 > 0.000141143 > 1 > ZINC03997416-1849 $$$$ ZINC03997530 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.1052 -0.6066 -0.9092 C 0 0 0 0 0 0 5.3094 0.1221 -0.8509 C 0 0 0 0 0 0 6.4110 -0.4066 -0.1516 C 0 0 0 0 0 0 6.3162 -1.6544 0.4934 C 0 0 0 0 0 0 5.1104 -2.3806 0.4342 C 0 0 0 0 0 0 3.9945 -1.8550 -0.2510 C 0 0 0 0 0 0 2.8190 -2.6050 -0.2946 N 0 0 0 0 0 0 1.6988 -2.1539 0.1279 C 0 0 0 0 0 0 1.3916 -0.8987 0.8760 C 0 0 0 0 0 0 2.2732 -0.4102 1.8708 C 0 0 0 0 0 0 1.9878 0.7686 2.5851 C 0 0 0 0 0 0 0.7998 1.4733 2.3231 C 0 0 0 0 0 0 -0.0988 0.9920 1.3537 C 0 0 0 0 0 0 0.1862 -0.1881 0.6342 C 0 0 0 0 0 0 -0.7175 -0.6193 -0.2994 O 0 0 0 0 0 0 0.5072 2.6178 3.0042 O 0 0 0 0 0 0 7.9448 0.5194 -0.0783 S 0 0 0 0 0 0 7.6457 1.9399 -0.3113 O 0 0 0 0 0 0 8.6968 0.0860 1.1085 O 0 0 0 0 0 0 8.8086 -0.0487 -1.4608 N 0 0 0 0 0 0 9.4068 -1.3861 -1.4763 C 0 0 0 0 0 0 9.1612 -1.9123 -2.8923 C 0 0 0 0 0 0 9.0835 -0.6451 -3.7396 C 0 0 0 0 0 0 8.4151 0.3675 -2.8083 C 0 0 0 0 0 0 3.2650 -0.2011 -1.4547 H 0 0 0 0 0 0 5.3963 1.0821 -1.3384 H 0 0 0 0 0 0 7.1684 -2.0454 1.0296 H 0 0 0 0 0 0 5.0387 -3.3412 0.9241 H 0 0 0 0 0 0 0.8157 -2.7658 -0.0744 H 0 0 0 0 0 0 3.1828 -0.9460 2.0977 H 0 0 0 0 0 0 2.6867 1.1170 3.3318 H 0 0 0 0 0 0 -1.0098 1.5424 1.1700 H 0 0 0 0 0 0 -1.4754 -0.0600 -0.3841 H 0 0 0 0 0 0 1.1753 2.8836 3.6181 H 0 0 0 0 0 0 10.4724 -1.2944 -1.2618 H 0 0 0 0 0 0 8.9666 -2.0308 -0.7150 H 0 0 0 0 0 0 8.2073 -2.4407 -2.9290 H 0 0 0 0 0 0 9.9386 -2.5999 -3.2272 H 0 0 0 0 0 0 8.5357 -0.7887 -4.6714 H 0 0 0 0 0 0 10.0896 -0.3055 -3.9903 H 0 0 0 0 0 0 7.3301 0.3183 -2.9029 H 0 0 0 0 0 0 8.7266 1.3953 -3.0008 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 M END > ZINC03997530 > 26.315 > 0.000111999 > 1 > ZINC03997530-1850 $$$$ ZINC03997564 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -9.1882 -0.2772 -1.2327 C 0 0 0 0 0 0 -7.9208 -0.7994 -0.5368 C 0 0 0 0 0 0 -6.6811 0.0462 -0.8413 C 0 0 0 0 0 0 -6.6016 0.6544 -1.9062 O 0 0 0 0 0 0 -5.7225 0.0399 0.1005 N 0 0 0 0 0 0 -4.4854 0.7383 0.1083 C 0 0 0 0 0 0 -4.2838 1.9621 -0.5725 C 0 0 0 0 0 0 -3.0414 2.6213 -0.4975 C 0 0 0 0 0 0 -1.9793 2.0676 0.2474 C 0 0 0 0 0 0 -2.1891 0.8584 0.9496 C 0 0 0 0 0 0 -3.4342 0.2026 0.8820 C 0 0 0 0 0 0 -0.6632 2.7861 0.3174 C 0 0 0 0 0 0 -0.6090 4.0130 0.3553 O 0 0 0 0 0 0 0.4094 1.9857 0.2555 N 0 0 0 0 0 0 1.6954 2.4109 0.3403 N 0 0 0 0 0 0 2.6673 1.6004 0.0839 C 0 0 0 0 0 0 2.6675 0.2054 -0.3859 C 0 0 0 0 0 0 1.6361 -0.6903 -0.7449 C 0 0 0 0 0 0 1.9962 -1.9904 -1.1686 C 0 0 0 0 0 0 3.3558 -2.3804 -1.2355 C 0 0 0 0 0 0 4.3816 -1.4752 -0.8859 C 0 0 0 0 0 0 4.0009 -0.1890 -0.4678 C 0 0 0 0 0 0 4.8281 0.8738 -0.0921 N 0 0 0 0 0 0 4.1050 1.9513 0.2347 C 0 0 0 0 0 0 4.5611 3.0304 0.6039 O 0 0 0 0 0 0 -9.3946 0.7567 -0.9532 H 0 0 0 0 0 0 -9.0854 -0.3117 -2.3183 H 0 0 0 0 0 0 -10.0578 -0.8763 -0.9635 H 0 0 0 0 0 0 -7.7238 -1.8242 -0.8525 H 0 0 0 0 0 0 -8.0890 -0.8238 0.5403 H 0 0 0 0 0 0 -5.8846 -0.5759 0.8800 H 0 0 0 0 0 0 -5.0755 2.4191 -1.1488 H 0 0 0 0 0 0 -2.9023 3.5598 -1.0169 H 0 0 0 0 0 0 -1.4059 0.4360 1.5623 H 0 0 0 0 0 0 -3.5737 -0.7176 1.4305 H 0 0 0 0 0 0 0.2676 0.9968 0.1471 H 0 0 0 0 0 0 0.5944 -0.4144 -0.7207 H 0 0 0 0 0 0 1.2261 -2.6946 -1.4517 H 0 0 0 0 0 0 3.6122 -3.3777 -1.5647 H 0 0 0 0 0 0 5.4212 -1.7648 -0.9442 H 0 0 0 0 0 0 5.8356 0.8362 -0.0779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 M END > ZINC03997564 > 49.2662 > 0.000128994 > 1 > ZINC03997564-1851 $$$$ ZINC03998911 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -2.1546 10.9845 0.7221 C 0 0 0 0 0 0 -1.6186 10.2388 1.9502 C 0 0 0 0 0 0 -2.4075 9.0529 2.2448 N 0 0 0 0 0 0 -3.4614 8.9354 3.0899 C 0 0 0 0 0 0 -4.0074 7.7245 3.1802 N 0 0 0 0 0 0 -3.2400 6.9834 2.3042 C 0 0 0 0 0 0 -2.2285 7.7848 1.7016 C 0 0 0 0 0 0 -1.3236 7.2480 0.7668 C 0 0 0 0 0 0 -1.4194 5.8833 0.4232 C 0 0 0 0 0 0 -2.4074 5.0603 1.0226 C 0 0 0 0 0 0 -3.3156 5.6234 1.9481 C 0 0 0 0 0 0 -2.5376 3.6069 0.6638 C 0 0 0 0 0 0 -3.6357 3.0534 0.6641 O 0 0 0 0 0 0 -1.3770 2.9826 0.4226 N 0 0 0 0 0 0 -1.2527 1.6656 0.1134 N 0 0 0 0 0 0 -0.0947 1.1790 -0.1832 C 0 0 0 0 0 0 1.1509 1.9474 -0.4005 C 0 0 0 0 0 0 1.1517 3.1056 -1.2151 C 0 0 0 0 0 0 2.3411 3.8258 -1.4429 C 0 0 0 0 0 0 3.5461 3.3974 -0.8556 C 0 0 0 0 0 0 3.5580 2.2438 -0.0520 C 0 0 0 0 0 0 2.3775 1.5059 0.1562 C 0 0 0 0 0 0 2.4771 0.3562 0.8883 O 0 0 0 0 0 0 4.7094 1.8389 0.5564 O 0 0 0 0 0 0 -3.9792 10.0972 3.8723 C 0 0 0 0 0 0 -2.1397 10.3486 -0.1637 H 0 0 0 0 0 0 -3.1818 11.3165 0.8756 H 0 0 0 0 0 0 -1.5500 11.8660 0.5075 H 0 0 0 0 0 0 -1.6063 10.8943 2.8213 H 0 0 0 0 0 0 -0.5847 9.9346 1.7831 H 0 0 0 0 0 0 -0.5787 7.8828 0.3129 H 0 0 0 0 0 0 -0.7424 5.4806 -0.3171 H 0 0 0 0 0 0 -4.0856 5.0057 2.3874 H 0 0 0 0 0 0 -0.5198 3.5031 0.5137 H 0 0 0 0 0 0 -0.0173 0.0953 -0.2789 H 0 0 0 0 0 0 0.2380 3.4325 -1.6921 H 0 0 0 0 0 0 2.3314 4.7052 -2.0712 H 0 0 0 0 0 0 4.4586 3.9530 -1.0186 H 0 0 0 0 0 0 3.3239 -0.0458 0.7553 H 0 0 0 0 0 0 4.5422 1.5279 1.4349 H 0 0 0 0 0 0 -4.1995 10.9331 3.2089 H 0 0 0 0 0 0 -4.8962 9.8225 4.3946 H 0 0 0 0 0 0 -3.2424 10.4104 4.6113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 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 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 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC03998911 > 15.0827 > 6.18972e-05 > 1 > ZINC03998911-1852 $$$$ ZINC04000920 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.4603 2.1081 -0.4512 C 0 0 0 0 0 0 -0.3478 1.3646 -0.8883 C 0 0 0 0 0 0 0.9441 1.9220 -0.8168 C 0 0 0 0 0 0 1.1340 3.2298 -0.3183 C 0 0 0 0 0 0 0.0119 3.9640 0.1352 C 0 0 0 0 0 0 -1.2800 3.4058 0.0639 C 0 0 0 0 0 0 2.5205 3.8008 -0.2380 C 0 0 0 0 0 0 3.5066 3.0836 -0.0649 O 0 0 0 0 0 0 2.6224 5.1212 -0.4368 N 0 0 0 0 0 0 3.8658 5.7427 -0.4268 N 0 0 0 0 0 0 4.0103 7.1129 -0.2557 C 0 0 0 0 0 0 5.1500 7.8319 -0.0663 C 0 0 0 0 0 0 6.5254 7.2909 0.0213 C 0 0 0 0 0 0 7.5678 7.9752 0.1935 N 0 0 0 0 0 0 7.4595 9.3624 0.3154 C 0 0 0 0 0 0 8.4935 10.0055 0.4791 O 0 0 0 0 0 0 6.2244 9.9784 0.2532 N 0 0 0 0 0 0 5.0467 9.2906 0.0691 C 0 0 0 0 0 0 3.9500 9.8609 0.0182 O 0 0 0 0 0 0 6.1470 11.4714 0.3916 C 0 0 0 0 0 0 6.8423 12.2438 -0.7582 C 0 0 0 0 0 0 6.6038 13.7571 -0.6231 C 0 0 0 0 0 0 7.0539 14.2719 0.7548 C 0 0 0 0 0 0 6.3559 13.5108 1.8949 C 0 0 0 0 0 0 6.5924 11.9956 1.7806 C 0 0 0 0 0 0 6.6234 5.9219 -0.0959 O 0 0 0 0 0 0 -2.4507 1.6791 -0.5032 H 0 0 0 0 0 0 -0.4832 0.3646 -1.2748 H 0 0 0 0 0 0 1.7961 1.3433 -1.1469 H 0 0 0 0 0 0 0.1305 4.9532 0.5530 H 0 0 0 0 0 0 -2.1337 3.9701 0.4113 H 0 0 0 0 0 0 1.8215 5.6958 -0.6508 H 0 0 0 0 0 0 4.6657 5.1181 -0.3208 H 0 0 0 0 0 0 3.0596 7.6274 -0.3085 H 0 0 0 0 0 0 5.1121 11.8060 0.3225 H 0 0 0 0 0 0 7.9174 12.0657 -0.7678 H 0 0 0 0 0 0 6.4642 11.9018 -1.7224 H 0 0 0 0 0 0 5.5454 13.9777 -0.7689 H 0 0 0 0 0 0 7.1393 14.2882 -1.4109 H 0 0 0 0 0 0 6.8459 15.3392 0.8387 H 0 0 0 0 0 0 8.1352 14.1608 0.8504 H 0 0 0 0 0 0 5.2854 13.7193 1.8731 H 0 0 0 0 0 0 6.7190 13.8707 2.8583 H 0 0 0 0 0 0 6.0417 11.4821 2.5696 H 0 0 0 0 0 0 7.6486 11.7986 1.9632 H 0 0 0 0 0 0 7.5498 5.7467 -0.0102 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04000920 > 37.4102 > 9.32191e-05 > 1 > ZINC04000920-1853 $$$$ ZINC04001046 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 0.2097 1.5792 -0.1464 C 0 0 0 0 0 0 -0.5573 1.8690 1.1532 C 0 0 0 0 0 0 -0.0180 1.8010 2.4241 C 0 0 0 0 0 0 1.3729 1.3619 2.7754 C 0 0 0 0 0 0 1.8751 1.3329 3.9321 N 0 0 0 0 0 0 1.1108 1.7404 5.0215 C 0 0 0 0 0 0 1.6159 1.7172 6.1428 O 0 0 0 0 0 0 -0.1826 2.1544 4.8303 N 0 0 0 0 0 0 -0.8144 2.1902 3.6157 C 0 0 0 0 0 0 -2.0011 2.5396 3.5515 O 0 0 0 0 0 0 -0.9562 2.5680 6.0284 C 0 0 0 0 0 0 -1.7803 1.4222 6.5900 C 0 0 0 0 0 0 -1.5930 0.8834 7.8036 C 0 0 0 0 0 0 2.1557 0.9225 1.7364 O 0 0 0 0 0 0 -1.8733 2.2801 0.9095 N 0 0 0 0 0 0 -2.6080 1.8897 -0.2092 N 0 0 0 0 0 0 -3.9238 1.6629 -0.1242 C 0 0 0 0 0 0 -4.5553 1.8183 0.9203 O 0 0 0 0 0 0 -4.6046 1.2788 -1.4063 C 0 0 0 0 0 0 -3.9468 0.4837 -2.3754 C 0 0 0 0 0 0 -4.6070 0.1222 -3.5666 C 0 0 0 0 0 0 -5.9309 0.5433 -3.7951 C 0 0 0 0 0 0 -6.5981 1.3196 -2.8288 C 0 0 0 0 0 0 -5.9387 1.6807 -1.6374 C 0 0 0 0 0 0 0.4499 0.5179 -0.2209 H 0 0 0 0 0 0 1.1373 2.1513 -0.1729 H 0 0 0 0 0 0 -0.3062 1.8619 -1.0619 H 0 0 0 0 0 0 -0.3157 2.9745 6.8136 H 0 0 0 0 0 0 -1.6313 3.3953 5.8014 H 0 0 0 0 0 0 -2.5663 1.0371 5.9543 H 0 0 0 0 0 0 -2.2129 0.0718 8.1554 H 0 0 0 0 0 0 -0.8158 1.2439 8.4627 H 0 0 0 0 0 0 2.9702 0.6739 2.1482 H 0 0 0 0 0 0 -2.4569 2.4752 1.7317 H 0 0 0 0 0 0 -2.1046 1.8216 -1.0793 H 0 0 0 0 0 0 -2.9385 0.1330 -2.2100 H 0 0 0 0 0 0 -4.1011 -0.4850 -4.3036 H 0 0 0 0 0 0 -6.4383 0.2637 -4.7072 H 0 0 0 0 0 0 -7.6177 1.6353 -2.9976 H 0 0 0 0 0 0 -6.4584 2.2706 -0.8945 H 0 0 0 0 0 0 1 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 15 1 0 0 0 3 9 1 0 0 0 3 4 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 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04001046 > 33.0147 > 9.6586e-05 > 1 > ZINC04001046-1854 $$$$ ZINC04001083 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.1258 8.2255 0.5112 C 0 0 0 0 0 0 0.9957 7.2194 0.5740 C 0 0 0 0 0 0 0.4305 6.7129 -0.6135 C 0 0 0 0 0 0 -0.6222 5.7795 -0.5539 C 0 0 0 0 0 0 -1.1147 5.3313 0.6945 C 0 0 0 0 0 0 -0.5564 5.8573 1.8781 C 0 0 0 0 0 0 0.4960 6.7914 1.8205 C 0 0 0 0 0 0 -2.1848 4.4344 0.7944 N 0 0 0 0 0 0 -2.0838 3.2457 0.2902 C 0 0 0 0 0 0 -3.1987 2.4432 0.4186 N 0 0 0 0 0 0 -4.0169 2.8081 0.8831 H 0 0 0 0 0 0 -3.2207 1.1524 -0.0725 C 0 0 0 0 0 0 -2.2001 0.6247 -0.6771 N 0 0 0 0 0 0 -1.0781 1.4598 -0.7927 C 0 0 0 0 0 0 -0.9673 2.6821 -0.3652 N 0 0 0 0 0 0 0.0097 0.9306 -1.4203 N 0 0 0 0 0 0 -4.5101 0.3885 0.1375 C 0 0 0 0 0 0 -5.8186 1.2919 1.0289 S 0 0 0 0 0 0 -7.1199 0.0799 1.0970 C 0 0 0 0 0 0 -6.9132 -1.0824 0.4969 N 0 0 0 0 0 0 -7.9125 -1.9736 0.5638 C 0 0 0 0 0 0 -9.1086 -1.6895 1.2317 C 0 0 0 0 0 0 -9.2030 -0.4253 1.8245 C 0 0 0 0 0 0 -8.2012 0.4619 1.7546 N 0 0 0 0 0 0 1.7253 9.2392 0.4934 H 0 0 0 0 0 0 2.7811 8.1288 1.3772 H 0 0 0 0 0 0 2.7290 8.0774 -0.3849 H 0 0 0 0 0 0 0.7983 7.0372 -1.5757 H 0 0 0 0 0 0 -1.0469 5.4005 -1.4720 H 0 0 0 0 0 0 -0.9345 5.5412 2.8392 H 0 0 0 0 0 0 0.9140 7.1782 2.7382 H 0 0 0 0 0 0 0.0239 -0.0089 -1.7781 H 0 0 0 0 0 0 0.8634 1.4498 -1.5370 H 0 0 0 0 0 0 -4.8955 0.0852 -0.8367 H 0 0 0 0 0 0 -4.2842 -0.5279 0.6841 H 0 0 0 0 0 0 -7.7556 -2.9255 0.0782 H 0 0 0 0 0 0 -9.9147 -2.4058 1.2868 H 0 0 0 0 0 0 -10.0912 -0.1233 2.3597 H 0 0 0 0 0 0 1 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 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 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 M END > ZINC04001083 > -202.131 > 0.00010767 > 1 > ZINC04001083-1855 $$$$ ZINC04001106 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -0.2648 1.1698 1.3608 C 0 0 0 0 0 0 -0.4175 -0.3021 0.9566 C 0 0 0 0 0 0 -0.7784 -0.4530 -0.5297 C 0 0 0 0 0 0 0.1174 -0.5802 -1.5748 C 0 0 0 0 0 0 1.6257 -0.5955 -1.4685 C 0 0 0 0 0 0 2.4178 -0.8197 -2.4229 N 0 0 0 0 0 0 1.8027 -1.0890 -3.6897 C 0 0 0 0 0 0 0.5684 -1.0727 -3.9801 N 0 0 0 0 0 0 -0.3649 -0.7758 -2.9795 C 0 0 0 0 0 0 -1.5478 -0.6750 -3.3125 O 0 0 0 0 0 0 2.6447 -1.3891 -4.7201 O 0 0 0 0 0 0 2.1729 -0.2936 -0.2530 O 0 0 0 0 0 0 -2.1668 -0.4291 -0.7175 N 0 0 0 0 0 0 -2.9937 -1.3545 -0.0986 C 0 0 0 0 0 0 -3.8143 -1.1972 0.9444 C 0 0 0 0 0 0 -4.4772 -2.3746 1.1801 N 0 0 0 0 0 0 -4.0360 -3.3039 0.2278 N 0 0 0 0 0 0 -3.1354 -2.7140 -0.5923 C 0 0 0 0 0 0 -2.5742 -3.2120 -1.5689 O 0 0 0 0 0 0 -4.3268 -4.6980 0.3158 C 0 0 0 0 0 0 -4.4435 -5.3177 1.5814 C 0 0 0 0 0 0 -4.7509 -6.6887 1.6796 C 0 0 0 0 0 0 -4.9475 -7.4521 0.5132 C 0 0 0 0 0 0 -4.8356 -6.8434 -0.7513 C 0 0 0 0 0 0 -4.5283 -5.4723 -0.8501 C 0 0 0 0 0 0 -5.9128 -2.4471 1.4441 C 0 0 0 0 0 0 -4.0751 0.0492 1.7680 C 0 0 0 0 0 0 0.5419 1.6513 0.8081 H 0 0 0 0 0 0 -1.1811 1.7270 1.1648 H 0 0 0 0 0 0 -0.0398 1.2596 2.4234 H 0 0 0 0 0 0 -1.1910 -0.7292 1.5907 H 0 0 0 0 0 0 0.4457 -0.9006 1.2373 H 0 0 0 0 0 0 2.0553 -1.5389 -5.4405 H 0 0 0 0 0 0 3.1017 -0.3456 -0.4147 H 0 0 0 0 0 0 -2.3493 -0.4702 -1.7155 H 0 0 0 0 0 0 -4.2853 -4.7439 2.4831 H 0 0 0 0 0 0 -4.8316 -7.1554 2.6507 H 0 0 0 0 0 0 -5.1805 -8.5048 0.5878 H 0 0 0 0 0 0 -4.9829 -7.4275 -1.6481 H 0 0 0 0 0 0 -4.4462 -5.0187 -1.8276 H 0 0 0 0 0 0 -6.3547 -1.4524 1.5062 H 0 0 0 0 0 0 -6.4469 -2.9893 0.6622 H 0 0 0 0 0 0 -6.0938 -2.9526 2.3926 H 0 0 0 0 0 0 -3.1402 0.4466 2.1611 H 0 0 0 0 0 0 -4.5343 0.8188 1.1477 H 0 0 0 0 0 0 -4.7309 -0.1540 2.6143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04001106 > 33.7581 > 0.000106456 > 1 > ZINC04001106-1856 $$$$ ZINC04001225 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -4.0677 -6.1099 0.7142 C 0 0 0 0 0 0 -5.1105 -5.1788 0.4702 O 0 0 0 0 0 0 -4.8249 -3.8314 0.5506 C 0 0 0 0 0 0 -3.5373 -3.3199 0.8473 C 0 0 0 0 0 0 -3.3140 -1.9323 0.9106 C 0 0 0 0 0 0 -4.3726 -1.0297 0.6691 C 0 0 0 0 0 0 -5.6585 -1.5378 0.3919 C 0 0 0 0 0 0 -5.8937 -2.9336 0.3255 C 0 0 0 0 0 0 -7.1271 -3.4859 0.0479 O 0 0 0 0 0 0 -8.2335 -2.6159 -0.1367 C 0 0 0 0 0 0 -4.1602 0.4542 0.7360 C 0 0 0 0 0 0 -5.0591 1.2003 1.1178 O 0 0 0 0 0 0 -2.9678 0.8683 0.2802 N 0 0 0 0 0 0 -2.4818 2.1696 0.0527 C 0 0 0 0 0 0 -1.8499 2.4309 -1.1191 C 0 0 0 0 0 0 -1.5843 1.6465 -2.2969 C 0 0 0 0 0 0 -0.7338 2.0146 -3.3090 C 0 0 0 0 0 0 -0.6437 1.0464 -4.3520 C 0 0 0 0 0 0 -1.4245 -0.0554 -4.1230 C 0 0 0 0 0 0 -2.2881 0.0740 -2.6177 S 0 0 0 0 0 0 -2.5226 3.2624 1.0461 C 0 0 0 0 0 0 -1.7564 4.2278 1.0362 O 0 0 0 0 0 0 -3.4409 3.1482 2.0137 N 0 0 0 0 0 0 -3.5533 4.1095 3.0199 N 0 0 0 0 0 0 -4.4614 -7.1217 0.6184 H 0 0 0 0 0 0 -3.2589 -6.0017 -0.0095 H 0 0 0 0 0 0 -3.6687 -6.0064 1.7241 H 0 0 0 0 0 0 -2.7016 -3.9757 1.0358 H 0 0 0 0 0 0 -2.3244 -1.5750 1.1570 H 0 0 0 0 0 0 -6.4565 -0.8293 0.2267 H 0 0 0 0 0 0 -9.1287 -3.2089 -0.3233 H 0 0 0 0 0 0 -8.4188 -2.0112 0.7521 H 0 0 0 0 0 0 -8.0872 -1.9617 -0.9972 H 0 0 0 0 0 0 -2.4156 0.1418 -0.1466 H 0 0 0 0 0 0 -1.4628 3.4361 -1.2329 H 0 0 0 0 0 0 -0.1759 2.9399 -3.3393 H 0 0 0 0 0 0 -0.0175 1.1928 -5.2207 H 0 0 0 0 0 0 -1.5488 -0.9314 -4.7442 H 0 0 0 0 0 0 -4.1549 2.4236 1.9361 H 0 0 0 0 0 0 -3.0026 3.8142 3.8234 H 0 0 0 0 0 0 -3.1319 4.9698 2.6673 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04001225 > 2.14127 > 0.000126097 > 1 > ZINC04001225-1857 $$$$ ZINC04001228 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -1.5416 1.9549 0.0566 C 0 0 0 0 0 0 -0.1691 1.3155 0.0280 C 0 0 0 0 0 0 0.3005 0.5944 1.1444 C 0 0 0 0 0 0 1.5769 -0.0002 1.1170 C 0 0 0 0 0 0 2.4016 0.1264 -0.0196 C 0 0 0 0 0 0 1.9183 0.8345 -1.1443 C 0 0 0 0 0 0 0.6427 1.4305 -1.1185 C 0 0 0 0 0 0 3.6516 -0.5024 -0.0248 N 0 0 0 0 0 0 4.7248 0.2146 -0.1227 C 0 0 0 0 0 0 5.9158 -0.4931 -0.1445 N 0 0 0 0 0 0 5.8207 -1.4924 -0.0864 H 0 0 0 0 0 0 7.1511 0.1265 -0.2435 C 0 0 0 0 0 0 7.2395 1.4161 -0.3191 N 0 0 0 0 0 0 5.9805 2.1450 -0.2940 C 0 0 0 0 0 0 4.8090 1.6178 -0.2025 N 0 0 0 0 0 0 6.0518 3.6494 -0.4001 C 0 0 0 0 0 0 5.8732 4.2749 -2.0972 S 0 0 0 0 0 0 5.8895 6.0011 -1.7537 C 0 0 0 0 0 0 6.2278 6.5502 -0.5803 N 0 0 0 0 0 0 6.1067 7.9140 -0.7531 N 0 0 0 0 0 0 5.7085 8.0559 -2.0156 C 0 0 0 0 0 0 5.5561 6.9075 -2.6924 N 0 0 0 0 0 0 5.1411 6.7044 -4.0663 C 0 0 0 0 0 0 8.2698 -0.6807 -0.2572 N 0 0 0 0 0 0 -2.2899 1.2546 -0.3149 H 0 0 0 0 0 0 -1.8144 2.2447 1.0717 H 0 0 0 0 0 0 -1.5668 2.8493 -0.5664 H 0 0 0 0 0 0 -0.3144 0.4921 2.0264 H 0 0 0 0 0 0 1.9262 -0.5530 1.9764 H 0 0 0 0 0 0 2.5318 0.9288 -2.0283 H 0 0 0 0 0 0 0.2934 1.9745 -1.9835 H 0 0 0 0 0 0 5.2719 4.0866 0.2252 H 0 0 0 0 0 0 7.0051 3.9884 0.0065 H 0 0 0 0 0 0 5.5245 9.0254 -2.4554 H 0 0 0 0 0 0 4.2355 6.0974 -4.0889 H 0 0 0 0 0 0 4.9409 7.6622 -4.5468 H 0 0 0 0 0 0 5.9296 6.1876 -4.6141 H 0 0 0 0 0 0 8.2901 -1.6875 -0.2048 H 0 0 0 0 0 0 9.1962 -0.2822 -0.3305 H 0 0 0 0 0 0 1 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 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 23 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04001228 > -27.5788 > 0.000151782 > 1 > ZINC04001228-1858 $$$$ ZINC04001306 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -6.5339 7.0244 0.4954 C 0 0 0 0 0 0 -5.7749 8.2286 0.3069 N 0 0 0 0 0 0 -4.4136 8.2802 0.0650 C 0 0 0 0 0 0 -3.7257 9.4142 -0.1084 C 0 0 0 0 0 0 -4.3864 10.7177 -0.0477 C 0 0 0 0 0 0 -5.7591 10.6273 0.1970 N 0 0 0 0 0 0 -6.4858 9.4491 0.3766 C 0 0 0 0 0 0 -7.6947 9.5048 0.5864 O 0 0 0 0 0 0 -3.8602 11.8208 -0.1821 O 0 0 0 0 0 0 -2.3910 9.1241 -0.3255 N 0 0 0 0 0 0 -2.2647 7.7372 -0.2642 C 0 0 0 0 0 0 -1.1699 7.0637 -0.3964 N 0 0 0 0 0 0 -1.3917 5.6571 -0.2745 N 0 0 0 0 0 0 -0.3082 4.9959 -0.3028 C 0 0 0 0 0 0 -0.2191 3.5224 -0.2003 C 0 0 0 0 0 0 -1.3765 2.7216 -0.0724 C 0 0 0 0 0 0 -1.2701 1.3214 0.0237 C 0 0 0 0 0 0 -0.0032 0.7085 -0.0072 C 0 0 0 0 0 0 1.1690 1.4888 -0.1347 C 0 0 0 0 0 0 1.0458 2.8950 -0.2304 C 0 0 0 0 0 0 2.4994 0.8475 -0.1674 N 0 3 0 0 0 0 2.5556 -0.3750 -0.0814 O 0 0 0 0 0 0 3.4861 1.5682 -0.2788 O 0 5 0 0 0 0 -3.5341 7.2300 -0.0321 N 0 0 0 0 0 0 -3.7498 6.2523 0.0690 H 0 0 0 0 0 0 -1.2876 10.0626 -0.5015 C 0 0 0 0 0 0 -0.8168 10.6599 0.8097 C 0 0 0 0 0 0 0.4248 10.5293 1.3011 C 0 0 0 0 0 0 -6.9766 7.0720 1.4921 H 0 0 0 0 0 0 -7.2975 6.9958 -0.2842 H 0 0 0 0 0 0 -5.8629 6.1713 0.4102 H 0 0 0 0 0 0 -6.2719 11.4923 0.2493 H 0 0 0 0 0 0 0.6516 5.5129 -0.4089 H 0 0 0 0 0 0 -2.3542 3.1823 -0.0485 H 0 0 0 0 0 0 -2.1609 0.7171 0.1209 H 0 0 0 0 0 0 0.0684 -0.3676 0.0672 H 0 0 0 0 0 0 1.9373 3.4987 -0.3282 H 0 0 0 0 0 0 -0.4524 9.5717 -1.0041 H 0 0 0 0 0 0 -1.5972 10.8701 -1.1653 H 0 0 0 0 0 0 -1.5494 11.2292 1.3641 H 0 0 0 0 0 0 1.1804 9.9660 0.7727 H 0 0 0 0 0 0 0.7018 10.9826 2.2416 H 0 0 0 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 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 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 38 1 0 0 0 26 39 1 0 0 0 27 28 2 0 0 0 27 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04001306 > -14.6936 > 0.000113384 > 1 > ZINC04001306-1859 $$$$ ZINC04003092 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.2299 6.4821 1.4095 C 0 0 0 0 0 0 -2.9173 7.1823 0.9837 C 0 0 0 0 0 0 -2.6865 8.3784 1.9381 C 0 0 0 0 0 0 -1.7573 6.1639 1.1006 C 0 0 0 0 0 0 -1.0407 6.1468 2.1019 O 0 0 0 0 0 0 -1.5943 5.3155 0.0723 N 0 0 0 0 0 0 -0.6022 4.4008 -0.0120 N 0 0 0 0 0 0 -0.6224 3.5948 -1.0090 C 0 0 0 0 0 0 0.4023 2.5638 -1.2091 C 0 0 0 0 0 0 0.4167 1.6785 -2.2524 C 0 0 0 0 0 0 1.5381 0.8999 -2.1116 N 0 0 0 0 0 0 1.8263 0.1541 -2.7326 H 0 0 0 0 0 0 2.2571 1.2338 -1.0281 N 0 0 0 0 0 0 1.5840 2.2309 -0.4600 C 0 0 0 0 0 0 2.1393 2.8064 0.7729 C 0 0 0 0 0 0 3.5007 3.1807 0.8227 C 0 0 0 0 0 0 4.0485 3.7374 1.9958 C 0 0 0 0 0 0 3.2385 3.9238 3.1310 C 0 0 0 0 0 0 1.8835 3.5468 3.0947 C 0 0 0 0 0 0 1.3395 2.9830 1.9235 C 0 0 0 0 0 0 3.7643 4.4605 4.2571 F 0 0 0 0 0 0 -2.9936 7.6783 -0.4000 N 0 0 0 0 0 0 -2.2254 8.5676 -1.0396 C 0 0 0 0 0 0 -2.5244 8.7141 -2.3231 N 0 0 0 0 0 0 -3.5490 7.8200 -2.4297 C 0 0 0 0 0 0 -3.8354 7.1355 -1.3217 N 0 0 0 0 0 0 -4.1865 6.1606 2.4510 H 0 0 0 0 0 0 -5.0849 7.1506 1.3063 H 0 0 0 0 0 0 -4.4342 5.5945 0.8095 H 0 0 0 0 0 0 -1.7117 8.8427 1.7836 H 0 0 0 0 0 0 -3.4483 9.1468 1.8045 H 0 0 0 0 0 0 -2.7209 8.0639 2.9823 H 0 0 0 0 0 0 -2.2434 5.3658 -0.7020 H 0 0 0 0 0 0 -1.4219 3.6585 -1.7489 H 0 0 0 0 0 0 -0.2679 1.5457 -3.0776 H 0 0 0 0 0 0 4.1249 3.0372 -0.0473 H 0 0 0 0 0 0 5.0890 4.0234 2.0281 H 0 0 0 0 0 0 1.2610 3.6959 3.9642 H 0 0 0 0 0 0 0.2979 2.6984 1.9067 H 0 0 0 0 0 0 -1.4245 9.1131 -0.5604 H 0 0 0 0 0 0 -4.0747 7.6424 -3.3571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 M END > ZINC04003092 > 28.9337 > 9.70131e-05 > 1 > ZINC04003092-1860 $$$$ ZINC04003092 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.2169 6.4714 1.4177 C 0 0 0 0 0 0 -2.9100 7.1924 1.0094 C 0 0 0 0 0 0 -2.6870 8.3642 1.9954 C 0 0 0 0 0 0 -1.7422 6.1799 1.0971 C 0 0 0 0 0 0 -1.0165 6.1477 2.0919 O 0 0 0 0 0 0 -1.5807 5.3538 0.0508 N 0 0 0 0 0 0 -0.5881 4.4422 -0.0529 N 0 0 0 0 0 0 -0.6010 3.6640 -1.0728 C 0 0 0 0 0 0 0.4274 2.6400 -1.2818 C 0 0 0 0 0 0 0.4753 1.7161 -2.3681 C 0 0 0 0 0 0 1.5226 0.9075 -2.3236 N 0 0 0 0 0 0 3.0224 0.8381 -0.9013 H 0 0 0 0 0 0 2.1733 1.2929 -1.2107 N 0 0 0 0 0 0 1.5512 2.3301 -0.5527 C 0 0 0 0 0 0 2.1338 2.8662 0.6751 C 0 0 0 0 0 0 3.4827 3.2854 0.6950 C 0 0 0 0 0 0 4.0573 3.7978 1.8754 C 0 0 0 0 0 0 3.2875 3.8954 3.0489 C 0 0 0 0 0 0 1.9447 3.4770 3.0418 C 0 0 0 0 0 0 1.3745 2.9593 1.8621 C 0 0 0 0 0 0 3.8404 4.3873 4.1817 F 0 0 0 0 0 0 -2.9920 7.7243 -0.3605 N 0 0 0 0 0 0 -2.2348 8.6396 -0.9759 C 0 0 0 0 0 0 -2.5348 8.8161 -2.2553 N 0 0 0 0 0 0 -3.5470 7.9111 -2.3868 C 0 0 0 0 0 0 -3.8264 7.1955 -1.2967 N 0 0 0 0 0 0 -4.1704 6.1228 2.4503 H 0 0 0 0 0 0 -5.0770 7.1359 1.3326 H 0 0 0 0 0 0 -4.4153 5.5984 0.7945 H 0 0 0 0 0 0 -1.7164 8.8404 1.8520 H 0 0 0 0 0 0 -3.4552 9.1297 1.8835 H 0 0 0 0 0 0 -2.7173 8.0214 3.0307 H 0 0 0 0 0 0 -2.2329 5.4163 -0.7205 H 0 0 0 0 0 0 -1.3919 3.7443 -1.8205 H 0 0 0 0 0 0 -0.2193 1.6113 -3.1894 H 0 0 0 0 0 0 4.0790 3.2288 -0.2039 H 0 0 0 0 0 0 5.0867 4.1238 1.8845 H 0 0 0 0 0 0 1.3507 3.5614 3.9397 H 0 0 0 0 0 0 0.3397 2.6488 1.8659 H 0 0 0 0 0 0 -1.4413 9.1828 -0.4822 H 0 0 0 0 0 0 -4.0691 7.7502 -3.3193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 35 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 39 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 M END > ZINC04003092 > 24.0815 > 5.43847e-05 > 1 > ZINC04003092-1861 $$$$ ZINC04013676 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.3059 7.8784 -5.5584 C 0 0 0 0 0 0 2.4669 7.2948 -4.9878 O 0 0 0 0 0 0 2.4006 6.8248 -3.6925 C 0 0 0 0 0 0 1.2212 6.8562 -2.9071 C 0 0 0 0 0 0 1.2216 6.3544 -1.5933 C 0 0 0 0 0 0 2.4002 5.8146 -1.0441 C 0 0 0 0 0 0 3.5781 5.7838 -1.8180 C 0 0 0 0 0 0 3.5871 6.2843 -3.1441 C 0 0 0 0 0 0 4.7032 6.2741 -3.9548 O 0 0 0 0 0 0 5.9180 5.7574 -3.4331 C 0 0 0 0 0 0 2.4004 5.2543 0.3720 C 0 0 0 0 0 0 2.1656 3.7737 0.4435 C 0 0 0 0 0 0 1.9619 3.0303 -0.6610 N 0 0 0 0 0 0 1.9575 3.4122 -1.5956 H 0 0 0 0 0 0 1.7885 1.7219 -0.2496 C 0 0 0 0 0 0 1.5468 0.5092 -0.9145 C 0 0 0 0 0 0 1.4309 -0.6659 -0.1479 C 0 0 0 0 0 0 1.5373 -0.6258 1.2596 C 0 0 0 0 0 0 1.7778 0.6040 1.9167 C 0 0 0 0 0 0 1.9091 1.7951 1.1712 C 0 0 0 0 0 0 2.1434 3.0938 1.5888 N 0 0 0 0 0 0 1.0987 -2.2097 -0.9893 S 0 0 0 0 0 0 2.2148 -2.5220 -1.8896 O 0 0 0 0 0 0 0.5928 -3.1840 -0.0146 O 0 0 0 0 0 0 -0.2168 -1.7858 -1.9706 N 0 0 0 0 0 0 0.4891 7.1586 -5.6246 H 0 0 0 0 0 0 0.9773 8.7502 -4.9910 H 0 0 0 0 0 0 1.5331 8.2117 -6.5709 H 0 0 0 0 0 0 0.2984 7.2612 -3.2922 H 0 0 0 0 0 0 0.3110 6.3839 -1.0114 H 0 0 0 0 0 0 4.4677 5.3632 -1.3746 H 0 0 0 0 0 0 6.6953 5.8330 -4.1934 H 0 0 0 0 0 0 6.2523 6.3247 -2.5635 H 0 0 0 0 0 0 5.8215 4.7044 -3.1653 H 0 0 0 0 0 0 1.6355 5.7554 0.9666 H 0 0 0 0 0 0 3.3544 5.4777 0.8512 H 0 0 0 0 0 0 1.4574 0.4496 -1.9888 H 0 0 0 0 0 0 1.4356 -1.5427 1.8247 H 0 0 0 0 0 0 1.8660 0.6485 2.9910 H 0 0 0 0 0 0 -1.0243 -1.6534 -1.3671 H 0 0 0 0 0 0 -0.3766 -2.5518 -2.6199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04013676 > -21.2177 > 0.000128343 > 1 > ZINC04013676-1862 $$$$ ZINC04013676 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.6711 9.5259 -3.3309 C 0 0 0 0 0 0 1.5099 8.5072 -3.8535 O 0 0 0 0 0 0 2.0263 7.5680 -2.9850 C 0 0 0 0 0 0 1.7337 7.5383 -1.5986 C 0 0 0 0 0 0 2.2906 6.5479 -0.7698 C 0 0 0 0 0 0 3.1483 5.5728 -1.3134 C 0 0 0 0 0 0 3.4473 5.5987 -2.6907 C 0 0 0 0 0 0 2.8894 6.5914 -3.5347 C 0 0 0 0 0 0 3.1354 6.6652 -4.8901 O 0 0 0 0 0 0 4.0293 5.7279 -5.4708 C 0 0 0 0 0 0 3.7380 4.4873 -0.4227 C 0 0 0 0 0 0 2.9413 3.2157 -0.4011 C 0 0 0 0 0 0 3.3172 2.1314 0.2748 N 0 0 0 0 0 0 1.3778 3.8308 -1.6286 H 0 0 0 0 0 0 2.2947 1.2351 0.0111 C 0 0 0 0 0 0 2.1106 -0.0904 0.4426 C 0 0 0 0 0 0 0.9686 -0.8088 0.0358 C 0 0 0 0 0 0 0.0046 -0.2307 -0.8187 C 0 0 0 0 0 0 0.1708 1.0986 -1.2639 C 0 0 0 0 0 0 1.3076 1.8128 -0.8441 C 0 0 0 0 0 0 1.7813 3.0903 -1.0738 N 0 0 0 0 0 0 0.7863 -2.4997 0.5817 S 0 0 0 0 0 0 0.5370 -2.5202 2.0276 O 0 0 0 0 0 0 -0.0859 -3.2080 -0.3634 O 0 0 0 0 0 0 2.3492 -3.1116 0.3427 N 0 0 0 0 0 0 -0.2353 9.1090 -2.8899 H 0 0 0 0 0 0 1.1926 10.1301 -2.5874 H 0 0 0 0 0 0 0.3674 10.1901 -4.1399 H 0 0 0 0 0 0 1.0805 8.2672 -1.1446 H 0 0 0 0 0 0 2.0523 6.5397 0.2847 H 0 0 0 0 0 0 4.1055 4.8386 -3.0830 H 0 0 0 0 0 0 4.1275 5.9388 -6.5356 H 0 0 0 0 0 0 5.0239 5.7977 -5.0285 H 0 0 0 0 0 0 3.6575 4.7073 -5.3707 H 0 0 0 0 0 0 3.8268 4.8574 0.5995 H 0 0 0 0 0 0 4.7516 4.2565 -0.7527 H 0 0 0 0 0 0 2.8341 -0.5570 1.0927 H 0 0 0 0 0 0 -0.8540 -0.8171 -1.1198 H 0 0 0 0 0 0 -0.5618 1.5542 -1.9130 H 0 0 0 0 0 0 2.5046 -3.1915 -0.6588 H 0 0 0 0 0 0 2.3984 -4.0227 0.7908 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 15 1 0 0 0 14 21 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04013676 > -32.6512 > 6.50795e-05 > 1 > ZINC04013676-1863 $$$$ ZINC04013676 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.6121 9.4743 -3.3497 C 0 0 0 0 0 0 1.4229 8.4347 -3.8773 O 0 0 0 0 0 0 1.9879 7.5289 -3.0054 C 0 0 0 0 0 0 1.7047 7.4949 -1.6178 C 0 0 0 0 0 0 2.3052 6.5314 -0.7876 C 0 0 0 0 0 0 3.1973 5.5872 -1.3328 C 0 0 0 0 0 0 3.4960 5.6253 -2.7107 C 0 0 0 0 0 0 2.8937 6.5918 -3.5533 C 0 0 0 0 0 0 3.1272 6.6647 -4.9094 O 0 0 0 0 0 0 4.2350 5.9600 -5.4492 C 0 0 0 0 0 0 3.8081 4.5132 -0.4487 C 0 0 0 0 0 0 2.9943 3.2523 -0.4430 C 0 0 0 0 0 0 3.2625 2.1146 0.2614 N 0 0 0 0 0 0 4.0605 2.0004 0.8761 H 0 0 0 0 0 0 2.2745 1.1630 0.0084 C 0 0 0 0 0 0 2.1012 -0.1322 0.4815 C 0 0 0 0 0 0 0.9581 -0.8166 0.0216 C 0 0 0 0 0 0 0.0475 -0.2339 -0.8853 C 0 0 0 0 0 0 0.2405 1.0826 -1.3665 C 0 0 0 0 0 0 1.3650 1.7565 -0.8948 C 0 0 0 0 0 0 0.6876 -2.4805 0.6181 S 0 0 0 0 0 0 0.5876 -2.4423 2.0807 O 0 0 0 0 0 0 -0.3355 -3.1095 -0.2241 O 0 0 0 0 0 0 2.1619 -3.2309 0.2439 N 0 0 0 0 0 0 -0.2897 9.0783 -2.8812 H 0 0 0 0 0 0 1.1597 10.0820 -2.6281 H 0 0 0 0 0 0 0.2988 10.1312 -4.1613 H 0 0 0 0 0 0 1.0241 8.2018 -1.1674 H 0 0 0 0 0 0 2.0692 6.5285 0.2677 H 0 0 0 0 0 0 4.1838 4.8990 -3.1165 H 0 0 0 0 0 0 4.3621 6.2406 -6.4949 H 0 0 0 0 0 0 5.1609 6.2069 -4.9278 H 0 0 0 0 0 0 4.0754 4.8818 -5.4163 H 0 0 0 0 0 0 3.9010 4.8894 0.5714 H 0 0 0 0 0 0 4.8194 4.2911 -0.7932 H 0 0 0 0 0 0 2.7652 -0.6277 1.1776 H 0 0 0 0 0 0 -0.8109 -0.8156 -1.2022 H 0 0 0 0 0 0 -0.4652 1.5247 -2.0580 H 0 0 0 0 0 0 2.1525 -3.4828 -0.7425 H 0 0 0 0 0 0 2.2294 -4.0768 0.8087 H 0 0 0 0 0 0 1.8448 3.0379 -1.1472 N 0 3 0 0 0 0 1.4312 3.7415 -1.7521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 41 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 41 42 1 0 0 0 M CHG 1 41 1 M END > ZINC04013676 > 6.48546 > 0.000104805 > 1 > ZINC04013676-1864 $$$$ ZINC04016575 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.2232 -5.9034 -0.6212 C 0 0 0 0 0 0 1.6736 -4.5112 -0.8525 C 0 0 0 0 0 0 2.5513 -3.4267 -1.0524 C 0 0 0 0 0 0 2.0395 -2.1326 -1.2690 C 0 0 0 0 0 0 0.6458 -1.9105 -1.2890 C 0 0 0 0 0 0 -0.2299 -3.0007 -1.0922 C 0 0 0 0 0 0 0.2812 -4.2946 -0.8751 C 0 0 0 0 0 0 0.0979 -0.5091 -1.5233 C 0 0 1 0 0 0 0.9552 0.1611 -1.6005 H 0 0 0 0 0 0 -0.6625 -0.4389 -2.8579 C 0 0 0 0 0 0 -0.7552 -0.0395 -0.3271 C 0 0 0 0 0 0 -1.0660 1.4696 -0.3358 C 0 0 0 0 0 0 -1.8384 1.9036 0.9100 C 0 0 0 0 0 0 -2.7941 1.2576 1.3304 O 0 0 0 0 0 0 -1.3634 3.1102 1.5398 N 0 0 0 0 0 0 -1.8306 3.7389 2.6383 C 0 0 0 0 0 0 -1.1504 4.8916 3.0994 C 0 0 0 0 0 0 -1.6954 5.5078 4.2566 C 0 0 0 0 0 0 -0.8755 6.5845 4.5041 N 0 0 0 0 0 0 -1.0242 7.2131 5.2785 H 0 0 0 0 0 0 0.0869 6.5662 3.5210 C 0 0 0 0 0 0 -0.0268 5.5867 2.6608 N 0 0 0 0 0 0 -2.7895 5.1092 4.9557 N 0 0 0 0 0 0 -3.3307 4.0154 4.4095 C 0 0 0 0 0 0 -2.9261 3.3381 3.3301 N 0 0 0 0 0 0 1.5538 -6.4851 0.0132 H 0 0 0 0 0 0 2.3365 -6.4252 -1.5717 H 0 0 0 0 0 0 3.1970 -5.8619 -0.1327 H 0 0 0 0 0 0 3.6204 -3.5820 -1.0407 H 0 0 0 0 0 0 2.7261 -1.3126 -1.4203 H 0 0 0 0 0 0 -1.2993 -2.8494 -1.1062 H 0 0 0 0 0 0 -0.4017 -5.1185 -0.7260 H 0 0 0 0 0 0 -0.0302 -0.7752 -3.6803 H 0 0 0 0 0 0 -1.5508 -1.0709 -2.8469 H 0 0 0 0 0 0 -0.9807 0.5765 -3.0907 H 0 0 0 0 0 0 -0.2179 -0.2698 0.5949 H 0 0 0 0 0 0 -1.6832 -0.6117 -0.2789 H 0 0 0 0 0 0 -0.1398 2.0385 -0.4148 H 0 0 0 0 0 0 -1.6741 1.7274 -1.2024 H 0 0 0 0 0 0 -0.5616 3.5633 1.1327 H 0 0 0 0 0 0 0.8778 7.3027 3.4602 H 0 0 0 0 0 0 -4.2111 3.6231 4.9009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 M END > ZINC04016575 > 8_S_5_11_10_9 > -22.7515 > 8.60174e-05 > 1 > 8_S_5_11_10_9 > 8_S_5_11_10_9 > ZINC04016575-1865 $$$$ ZINC04036978 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.3771 4.6522 -1.6255 C 0 0 0 0 0 0 -1.9880 3.2858 -1.0439 C 0 0 0 0 0 0 -2.2911 3.1837 0.3853 N 0 0 0 0 0 0 -3.6188 2.6339 0.6697 C 0 0 0 0 0 0 -3.5906 1.1106 0.8572 C 0 0 0 0 0 0 -1.4009 3.5836 1.3891 C 0 0 0 0 0 0 -1.7926 3.3972 2.6401 N 0 0 0 0 0 0 -0.8974 3.7863 3.5269 C 0 0 0 0 0 0 0.2786 4.3328 3.3047 N 0 0 0 0 0 0 0.5077 4.4905 2.0053 C 0 0 0 0 0 0 -0.2525 4.1071 0.9896 N 0 0 0 0 0 0 1.7285 4.9648 1.6782 O 0 0 0 0 0 0 1.8579 6.3310 1.4836 C 0 0 0 0 0 0 3.1636 6.8496 1.1014 C 0 0 0 0 0 0 3.3178 8.1813 0.9055 C 0 0 0 0 0 0 2.2026 9.1111 1.0696 C 0 0 0 0 0 0 2.2668 10.3232 0.9101 O 0 0 0 0 0 0 1.0504 8.5025 1.4259 N 0 0 0 0 0 0 0.2353 9.0817 1.5567 H 0 0 0 0 0 0 0.8596 7.1501 1.6340 N 0 0 0 0 0 0 -1.1861 3.6316 4.8638 N 0 0 0 0 0 0 -2.2668 3.2415 5.5703 C 0 0 0 0 0 0 -3.1116 2.1928 5.1400 C 0 0 0 0 0 0 -4.2187 1.8028 5.9182 C 0 0 0 0 0 0 -4.4879 2.4519 7.1378 C 0 0 0 0 0 0 -3.6456 3.4900 7.5783 C 0 0 0 0 0 0 -2.5385 3.8801 6.7996 C 0 0 0 0 0 0 -3.4428 4.8480 -1.5064 H 0 0 0 0 0 0 -1.8298 5.4584 -1.1358 H 0 0 0 0 0 0 -2.1478 4.6980 -2.6902 H 0 0 0 0 0 0 -2.5103 2.4964 -1.5853 H 0 0 0 0 0 0 -0.9267 3.0992 -1.2141 H 0 0 0 0 0 0 -4.0363 3.1081 1.5594 H 0 0 0 0 0 0 -4.3022 2.8896 -0.1405 H 0 0 0 0 0 0 -4.5905 0.7289 1.0640 H 0 0 0 0 0 0 -3.2192 0.6054 -0.0344 H 0 0 0 0 0 0 -2.9512 0.8296 1.6946 H 0 0 0 0 0 0 3.9918 6.1686 0.9780 H 0 0 0 0 0 0 4.2813 8.5771 0.6214 H 0 0 0 0 0 0 -0.4658 4.0563 5.4226 H 0 0 0 0 0 0 -2.9191 1.6771 4.2106 H 0 0 0 0 0 0 -4.8595 1.0033 5.5767 H 0 0 0 0 0 0 -5.3377 2.1525 7.7346 H 0 0 0 0 0 0 -3.8482 3.9889 8.5147 H 0 0 0 0 0 0 -1.9059 4.6802 7.1553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04036978 > -161.018 > 4.99455e-05 > 1 > ZINC04036978-1866 $$$$ ZINC04036978 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.5196 3.9393 -2.0194 C 0 0 0 0 0 0 -2.4712 3.0310 -1.3619 C 0 0 0 0 0 0 -2.5759 3.0281 0.0989 N 0 0 0 0 0 0 -3.4575 1.9832 0.6255 C 0 0 0 0 0 0 -2.6949 0.6959 0.9690 C 0 0 0 0 0 0 -1.9127 3.9499 0.9181 C 0 0 0 0 0 0 -2.0680 3.8023 2.2243 N 0 0 0 0 0 0 -1.4171 4.7069 2.9270 C 0 0 0 0 0 0 -0.6550 5.6824 2.4825 N 0 0 0 0 0 0 -0.5866 5.6979 1.1520 C 0 0 0 0 0 0 -1.1839 4.8714 0.3084 N 0 0 0 0 0 0 0.1192 6.6789 0.5424 O 0 0 0 0 0 0 1.2055 7.2246 1.1870 C 0 0 0 0 0 0 2.2514 6.4473 1.7373 C 0 0 0 0 0 0 3.3430 7.1305 2.3047 C 0 0 0 0 0 0 3.3232 8.5386 2.2628 C 0 0 0 0 0 0 4.3526 9.2453 2.7996 O 0 0 0 0 0 0 2.3071 9.2240 1.6945 N 0 0 0 0 0 0 5.0188 8.6995 3.1795 H 0 0 0 0 0 0 1.2681 8.5775 1.1516 N 0 0 0 0 0 0 -1.5062 4.6641 4.2996 N 0 0 0 0 0 0 -2.2184 3.9408 5.1877 C 0 0 0 0 0 0 -2.4677 2.5608 5.0085 C 0 0 0 0 0 0 -3.1983 1.8366 5.9703 C 0 0 0 0 0 0 -3.6801 2.4829 7.1243 C 0 0 0 0 0 0 -3.4275 3.8545 7.3148 C 0 0 0 0 0 0 -2.6970 4.5787 6.3524 C 0 0 0 0 0 0 -4.5333 3.6265 -1.7691 H 0 0 0 0 0 0 -3.3983 4.9748 -1.6995 H 0 0 0 0 0 0 -3.4233 3.9172 -3.1050 H 0 0 0 0 0 0 -2.5826 2.0135 -1.7375 H 0 0 0 0 0 0 -1.4704 3.3426 -1.6642 H 0 0 0 0 0 0 -3.9829 2.3490 1.5091 H 0 0 0 0 0 0 -4.2383 1.7616 -0.1026 H 0 0 0 0 0 0 -3.3752 -0.0639 1.3538 H 0 0 0 0 0 0 -2.1949 0.2825 0.0931 H 0 0 0 0 0 0 -1.9394 0.8792 1.7336 H 0 0 0 0 0 0 2.2133 5.3690 1.7291 H 0 0 0 0 0 0 4.1608 6.5855 2.7495 H 0 0 0 0 0 0 -1.0684 5.4778 4.6971 H 0 0 0 0 0 0 -2.1025 2.0449 4.1326 H 0 0 0 0 0 0 -3.3873 0.7840 5.8200 H 0 0 0 0 0 0 -4.2415 1.9272 7.8618 H 0 0 0 0 0 0 -3.7950 4.3533 8.1996 H 0 0 0 0 0 0 -2.5166 5.6310 6.5170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 38 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 18 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04036978 > -173.236 > 9.72824e-05 > 1 > ZINC04036978-1867 $$$$ ZINC04038098 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.2363 6.2609 -9.2921 C 0 0 0 0 0 0 -7.3781 6.6766 -7.8426 C 0 0 0 0 0 0 -8.4107 7.5509 -7.4533 C 0 0 0 0 0 0 -8.5314 7.9385 -6.1065 C 0 0 0 0 0 0 -7.6263 7.4588 -5.1400 C 0 0 0 0 0 0 -6.5850 6.5702 -5.5178 C 0 0 0 0 0 0 -6.4729 6.1936 -6.8758 C 0 0 0 0 0 0 -5.6337 6.0100 -4.5454 C 0 0 0 0 0 0 -5.8772 5.6108 -3.1947 C 0 0 0 0 0 0 -4.6594 5.1716 -2.7664 C 0 0 0 0 0 0 -3.7630 5.3100 -3.7978 N 0 0 0 0 0 0 -2.7768 5.0949 -3.7773 H 0 0 0 0 0 0 -4.3585 5.8208 -4.8939 N 0 0 0 0 0 0 -4.3787 4.6408 -1.4145 C 0 0 0 0 0 0 -5.1959 4.7631 -0.5055 O 0 0 0 0 0 0 -3.2176 4.0024 -1.2481 N 0 0 0 0 0 0 -2.7988 3.4099 0.0098 C 0 0 0 0 0 0 -1.3664 2.9291 -0.0829 C 0 0 0 0 0 0 -1.0128 1.6301 0.3209 C 0 0 0 0 0 0 0.3279 1.2265 0.1947 C 0 0 0 0 0 0 1.2914 2.0266 -0.2994 N 0 0 0 0 0 0 0.9525 3.2713 -0.6823 C 0 0 0 0 0 0 -0.3609 3.7671 -0.6028 C 0 0 0 0 0 0 -7.7789 7.8953 -3.8538 O 0 0 0 0 0 0 -6.5645 6.9428 -9.8139 H 0 0 0 0 0 0 -6.8298 5.2520 -9.3689 H 0 0 0 0 0 0 -8.2017 6.2738 -9.7986 H 0 0 0 0 0 0 -9.1107 7.9322 -8.1824 H 0 0 0 0 0 0 -9.3200 8.6155 -5.8123 H 0 0 0 0 0 0 -5.6807 5.5209 -7.1716 H 0 0 0 0 0 0 -6.7993 5.6206 -2.6310 H 0 0 0 0 0 0 -2.6003 3.8705 -2.0302 H 0 0 0 0 0 0 -3.4653 2.5835 0.2632 H 0 0 0 0 0 0 -2.8750 4.1423 0.8161 H 0 0 0 0 0 0 -1.7456 0.9447 0.7217 H 0 0 0 0 0 0 0.6331 0.2349 0.4950 H 0 0 0 0 0 0 1.7501 3.8900 -1.0664 H 0 0 0 0 0 0 -0.5729 4.7797 -0.9130 H 0 0 0 0 0 0 -7.0629 7.6367 -3.2928 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04038098 > -38.7979 > 6.65731e-05 > 1 > ZINC04038098-1868 $$$$ ZINC04038098 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.4191 6.2390 -9.2676 C 0 0 0 0 0 0 -7.4277 6.7223 -7.8317 C 0 0 0 0 0 0 -8.2662 7.7876 -7.4496 C 0 0 0 0 0 0 -8.2738 8.2317 -6.1147 C 0 0 0 0 0 0 -7.4453 7.6175 -5.1567 C 0 0 0 0 0 0 -6.5965 6.5450 -5.5272 C 0 0 0 0 0 0 -6.5967 6.1095 -6.8712 C 0 0 0 0 0 0 -5.7248 5.8896 -4.5554 C 0 0 0 0 0 0 -5.9500 5.4573 -3.2776 C 0 0 0 0 0 0 -4.6977 4.9117 -2.8687 C 0 0 0 0 0 0 -3.7663 5.0099 -3.8151 N 0 0 0 0 0 0 -3.9426 5.8289 -5.7124 H 0 0 0 0 0 0 -4.4078 5.6062 -4.8411 N 0 0 0 0 0 0 -4.5227 4.3127 -1.5024 C 0 0 0 0 0 0 -5.4201 4.3083 -0.6607 O 0 0 0 0 0 0 -3.3129 3.7957 -1.3021 N 0 0 0 0 0 0 -2.8641 3.1742 -0.0716 C 0 0 0 0 0 0 -1.3714 2.9066 -0.0919 C 0 0 0 0 0 0 -0.8434 1.7631 0.5329 C 0 0 0 0 0 0 0.5449 1.5478 0.4862 C 0 0 0 0 0 0 1.3989 2.3874 -0.1283 N 0 0 0 0 0 0 0.8936 3.4847 -0.7220 C 0 0 0 0 0 0 -0.4787 3.7889 -0.7335 C 0 0 0 0 0 0 -7.4672 8.0903 -3.8758 O 0 0 0 0 0 0 -6.6702 6.7824 -9.8442 H 0 0 0 0 0 0 -7.1889 5.1744 -9.3208 H 0 0 0 0 0 0 -8.3914 6.3942 -9.7365 H 0 0 0 0 0 0 -8.9070 8.2691 -8.1744 H 0 0 0 0 0 0 -8.9156 9.0504 -5.8230 H 0 0 0 0 0 0 -5.9630 5.2852 -7.1639 H 0 0 0 0 0 0 -6.8695 5.4938 -2.7101 H 0 0 0 0 0 0 -2.6726 3.8637 -2.0811 H 0 0 0 0 0 0 -3.4116 2.2421 0.0772 H 0 0 0 0 0 0 -3.0937 3.8209 0.7773 H 0 0 0 0 0 0 -1.4819 1.0548 1.0402 H 0 0 0 0 0 0 0.9805 0.6777 0.9549 H 0 0 0 0 0 0 1.6043 4.1420 -1.2010 H 0 0 0 0 0 0 -0.8200 4.6928 -1.2167 H 0 0 0 0 0 0 -6.8621 7.6243 -3.3154 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 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 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04038098 > -36.9829 > 0.000116502 > 1 > ZINC04038098-1869 $$$$ ZINC04047444 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9304 -4.7394 1.0954 C 0 0 0 0 0 0 2.2858 -3.2909 0.7561 C 0 0 0 0 0 0 1.1103 -2.5027 0.8774 O 0 0 0 0 0 0 1.1930 -1.1563 0.5990 C 0 0 0 0 0 0 2.3809 -0.4897 0.2261 C 0 0 0 0 0 0 2.3651 0.8902 -0.0401 C 0 0 0 0 0 0 1.1669 1.6407 0.0482 C 0 0 0 0 0 0 -0.0335 0.9795 0.4483 C 0 0 0 0 0 0 0.0063 -0.4106 0.7061 C 0 0 0 0 0 0 -1.3308 1.6802 0.6000 N 0 3 0 0 0 0 -2.3582 1.0194 0.4877 O 0 0 0 0 0 0 -1.3312 2.8838 0.8470 O 0 5 0 0 0 0 1.1670 3.0432 -0.2178 N 0 0 0 0 0 0 1.9469 3.7477 -1.0554 C 0 0 0 0 0 0 2.8213 3.2505 -1.7638 O 0 0 0 0 0 0 1.6777 5.2532 -1.1283 C 0 0 0 0 0 0 2.9606 6.1146 -1.0017 C 0 0 2 0 0 0 3.6325 5.6344 -0.2880 H 0 0 0 0 0 0 2.6393 7.4895 -0.3761 C 0 0 0 0 0 0 2.0403 7.5655 0.6922 O 0 0 0 0 0 0 3.0434 8.5891 -1.0262 N 0 0 0 0 0 0 3.7463 8.5638 -2.2570 C 0 0 0 0 0 0 4.1306 9.7732 -2.8711 C 0 0 0 0 0 0 4.8293 9.7475 -4.0945 C 0 0 0 0 0 0 5.1439 8.5162 -4.7039 C 0 0 0 0 0 0 4.7614 7.3057 -4.0925 C 0 0 0 0 0 0 4.0631 7.3273 -2.8701 C 0 0 0 0 0 0 3.6894 6.1819 -2.2718 N 0 0 0 0 0 0 1.1671 -5.1224 0.4177 H 0 0 0 0 0 0 2.8047 -5.3854 1.0159 H 0 0 0 0 0 0 1.5455 -4.8186 2.1123 H 0 0 0 0 0 0 2.6775 -3.2380 -0.2610 H 0 0 0 0 0 0 3.0570 -2.9329 1.4399 H 0 0 0 0 0 0 3.3216 -1.0114 0.1368 H 0 0 0 0 0 0 3.2985 1.3619 -0.3108 H 0 0 0 0 0 0 -0.8974 -0.9240 1.0011 H 0 0 0 0 0 0 0.4160 3.5651 0.2188 H 0 0 0 0 0 0 1.1666 5.4742 -2.0657 H 0 0 0 0 0 0 0.9670 5.5063 -0.3396 H 0 0 0 0 0 0 2.8318 9.4767 -0.6042 H 0 0 0 0 0 0 3.8945 10.7221 -2.4125 H 0 0 0 0 0 0 5.1245 10.6737 -4.5666 H 0 0 0 0 0 0 5.6797 8.4987 -5.6420 H 0 0 0 0 0 0 5.0060 6.3660 -4.5659 H 0 0 0 0 0 0 3.9240 5.2952 -2.6990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04047444 > 17_R_28_19_16_18 > 14.6772 > 0.00021557 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC04047444-1870 $$$$ ZINC04049838 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.4692 0.7933 5.1432 C 0 0 0 0 0 0 -0.1420 -0.2802 4.4721 C 0 0 0 0 0 0 -0.5250 -0.1395 3.1255 C 0 0 0 0 0 0 -0.3043 1.0722 2.4342 C 0 0 0 0 0 0 0.2916 2.1662 3.1198 C 0 0 0 0 0 0 0.6847 2.0088 4.4680 C 0 0 0 0 0 0 0.5159 3.5178 2.4507 C 0 0 0 0 0 0 0.1027 4.6416 3.2884 N 0 0 1 0 0 0 -0.3069 6.1153 2.5296 S 0 0 0 0 0 0 -0.6467 7.0664 3.5963 O 0 0 0 0 0 0 0.7284 6.4058 1.5276 O 0 0 0 0 0 0 -1.8220 5.7476 1.6676 C 0 0 0 0 0 0 -3.0308 5.4464 2.2375 C 0 0 0 0 0 0 -4.0495 5.1865 1.2715 C 0 0 0 0 0 0 -3.5994 5.2969 -0.0197 C 0 0 0 0 0 0 -1.9063 5.7219 -0.0742 S 0 0 0 0 0 0 -0.6659 1.1590 1.1356 N 0 0 0 0 0 0 0.3402 1.2028 0.0756 C 0 0 0 0 0 0 -0.1045 2.1030 -1.0899 C 0 0 0 0 0 0 -1.4911 1.7014 -1.6242 C 0 0 0 0 0 0 -2.4898 1.6683 -0.4517 C 0 0 0 0 0 0 -1.9968 0.7596 0.6832 C 0 0 0 0 0 0 -1.9446 2.6446 -2.7514 C 0 0 0 0 0 0 -3.1626 2.1927 -3.3071 O 0 0 0 0 0 0 0.7726 0.6854 6.1749 H 0 0 0 0 0 0 -0.3096 -1.2156 4.9855 H 0 0 0 0 0 0 -0.9773 -0.9784 2.6175 H 0 0 0 0 0 0 1.1564 2.8280 4.9917 H 0 0 0 0 0 0 1.5688 3.6304 2.1917 H 0 0 0 0 0 0 -0.0388 3.5765 1.5163 H 0 0 0 0 0 0 -0.5543 4.3931 4.0230 H 0 0 0 0 0 0 -3.2077 5.4099 3.3023 H 0 0 0 0 0 0 -5.0613 4.9319 1.5545 H 0 0 0 0 0 0 -4.1515 5.1492 -0.9378 H 0 0 0 0 0 0 0.5079 0.1867 -0.2849 H 0 0 0 0 0 0 1.2967 1.5486 0.4704 H 0 0 0 0 0 0 -0.1248 3.1426 -0.7627 H 0 0 0 0 0 0 0.6345 2.0506 -1.8900 H 0 0 0 0 0 0 -1.4139 0.6928 -2.0334 H 0 0 0 0 0 0 -2.6399 2.6747 -0.0635 H 0 0 0 0 0 0 -3.4650 1.3230 -0.7967 H 0 0 0 0 0 0 -2.7023 0.7997 1.5148 H 0 0 0 0 0 0 -1.9655 -0.2774 0.3454 H 0 0 0 0 0 0 -2.0672 3.6634 -2.3817 H 0 0 0 0 0 0 -1.1915 2.6775 -3.5402 H 0 0 0 0 0 0 -3.3752 2.7276 -4.0576 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 M END > ZINC04049838 > -7.10952 > 0.000146377 > 1 > 8_S_9_7_31 > 8_S_9_7_31 > ZINC04049838-1871 $$$$ ZINC04061397 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.1514 6.8881 5.0838 C 0 0 0 0 0 0 0.7473 7.1468 3.6291 C 0 0 0 0 0 0 0.3340 5.5983 2.7751 S 0 0 0 0 0 0 -0.0570 6.2396 1.1763 C 0 0 0 0 0 0 -0.0667 7.5338 0.8299 N 0 0 0 0 0 0 -0.4206 7.5799 -0.5153 N 0 0 0 0 0 0 -0.6036 6.3100 -0.8869 C 0 0 0 0 0 0 -0.3873 5.4643 0.1333 N 0 0 0 0 0 0 -0.4518 4.0573 0.0930 C 0 0 0 0 0 0 -1.6833 3.3992 0.2796 C 0 0 0 0 0 0 -1.7501 1.9991 0.1523 C 0 0 0 0 0 0 -0.5955 1.2603 -0.1747 C 0 0 0 0 0 0 0.6464 1.9163 -0.3630 C 0 0 0 0 0 0 0.7089 3.3138 -0.2038 C 0 0 0 0 0 0 1.8153 1.2772 -0.7086 O 0 0 0 0 0 0 1.7258 -0.0591 -1.1808 C 0 0 0 0 0 0 -0.9844 5.8789 -2.2732 C 0 0 0 0 0 0 0.0496 5.0040 -2.9676 C 0 0 0 0 0 0 -0.2259 3.7582 -3.4332 C 0 0 0 0 0 0 0.8227 2.9468 -4.0471 C 0 0 0 0 0 0 0.6785 1.8054 -4.4775 O 0 0 0 0 0 0 2.0699 3.5644 -4.1188 N 0 0 0 0 0 0 2.8238 3.0363 -4.5290 H 0 0 0 0 0 0 2.3607 4.8408 -3.6601 C 0 0 0 0 0 0 3.4819 5.3221 -3.7532 O 0 0 0 0 0 0 1.3154 5.5512 -3.0837 N 0 0 0 0 0 0 1.5423 6.4772 -2.7404 H 0 0 0 0 0 0 0.3419 6.4119 5.6376 H 0 0 0 0 0 0 2.0242 6.2370 5.1389 H 0 0 0 0 0 0 1.3987 7.8210 5.5907 H 0 0 0 0 0 0 1.5615 7.6416 3.0978 H 0 0 0 0 0 0 -0.1135 7.8159 3.5939 H 0 0 0 0 0 0 -2.5754 3.9631 0.5132 H 0 0 0 0 0 0 -2.6914 1.4889 0.2975 H 0 0 0 0 0 0 -0.6853 0.1889 -0.2735 H 0 0 0 0 0 0 1.6522 3.8190 -0.3559 H 0 0 0 0 0 0 2.7045 -0.3807 -1.5365 H 0 0 0 0 0 0 1.4232 -0.7424 -0.3866 H 0 0 0 0 0 0 1.0286 -0.1419 -2.0162 H 0 0 0 0 0 0 -1.9393 5.3554 -2.2168 H 0 0 0 0 0 0 -1.1613 6.7655 -2.8836 H 0 0 0 0 0 0 -1.2154 3.3364 -3.3328 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 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 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 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC04061397 > -12.2505 > 8.63579e-05 > 1 > ZINC04061397-1872 $$$$ ZINC04083562 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.4125 5.2683 2.9244 C 0 0 0 0 0 0 0.7986 4.9638 1.6095 C 0 0 0 0 0 0 0.3919 3.7550 1.0145 C 0 0 0 0 0 0 -0.4119 2.8171 1.7177 C 0 0 0 0 0 0 -0.8074 3.1483 3.0422 C 0 0 0 0 0 0 -0.3901 4.3615 3.6372 C 0 0 0 0 0 0 -1.6788 2.2294 3.8156 C 0 0 0 0 0 0 -1.9562 2.4202 5.0047 O 0 0 0 0 0 0 -2.2306 1.0898 3.0416 C 0 0 0 0 0 0 -3.2184 0.2705 3.6357 C 0 0 0 0 0 0 -3.7825 -0.8007 2.9225 C 0 0 0 0 0 0 -3.3606 -1.0540 1.6076 C 0 0 0 0 0 0 -2.3735 -0.2458 1.0133 C 0 0 0 0 0 0 -1.7806 0.8372 1.7173 C 0 0 0 0 0 0 -0.8012 1.6231 1.1711 N 0 0 0 0 0 0 -0.1001 1.1396 -0.0296 C 0 0 0 0 0 0 -0.7703 1.6048 -1.3373 C 0 0 0 0 0 0 -0.0425 1.0784 -2.5808 C 0 0 0 0 0 0 -0.6651 1.5576 -3.8477 C 0 0 0 0 0 0 -0.3108 2.7086 -4.4317 N 0 0 0 0 0 0 -1.0438 2.9609 -5.5826 N 0 0 0 0 0 0 -1.9421 2.0050 -5.8165 C 0 0 0 0 0 0 -1.9750 0.6966 -4.6484 S 0 0 0 0 0 0 -2.7994 2.0274 -6.8958 N 0 0 0 0 0 0 0.7249 6.1958 3.3832 H 0 0 0 0 0 0 1.4096 5.6587 1.0520 H 0 0 0 0 0 0 0.7182 3.5820 0.0018 H 0 0 0 0 0 0 -0.6932 4.6039 4.6464 H 0 0 0 0 0 0 -3.5524 0.4682 4.6450 H 0 0 0 0 0 0 -4.5394 -1.4210 3.3815 H 0 0 0 0 0 0 -3.7942 -1.8720 1.0510 H 0 0 0 0 0 0 -2.0944 -0.4884 0.0011 H 0 0 0 0 0 0 -0.0256 0.0519 -0.0097 H 0 0 0 0 0 0 0.9440 1.4542 -0.0093 H 0 0 0 0 0 0 -1.8111 1.2833 -1.3672 H 0 0 0 0 0 0 -0.8018 2.6936 -1.3789 H 0 0 0 0 0 0 1.0013 1.3949 -2.5675 H 0 0 0 0 0 0 -0.0396 -0.0117 -2.5851 H 0 0 0 0 0 0 -2.8702 2.8952 -7.4049 H 0 0 0 0 0 0 -3.6237 1.4486 -6.8808 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 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 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04083562 > -7.40637 > 7.59926e-05 > 1 > ZINC04083562-1873 $$$$ ZINC04087362 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 3.4657 3.9169 2.0725 C 0 0 0 0 0 0 2.0451 4.2647 2.4375 C 0 0 0 0 0 0 0.9953 4.0648 1.5716 C 0 0 0 0 0 0 -0.5205 4.5071 2.2947 S 0 0 0 0 0 0 0.2451 4.9699 3.7982 C 0 0 0 0 0 0 1.6170 4.8164 3.7020 C 0 0 0 0 0 0 2.5291 5.1680 4.8412 C 0 0 0 0 0 0 2.2329 5.0044 6.0204 O 0 0 0 0 0 0 3.6609 5.7753 4.5075 N 0 0 0 0 0 0 -0.4383 5.4022 4.8945 N 0 0 0 0 0 0 -1.7221 5.7717 5.0267 C 0 0 0 0 0 0 -2.5432 5.8328 4.1121 O 0 0 0 0 0 0 -2.1081 6.1470 6.4014 C 0 0 0 0 0 0 -3.3079 6.5717 6.9038 C 0 0 0 0 0 0 -3.1138 6.7929 8.2964 C 0 0 0 0 0 0 -1.8061 6.4873 8.5458 C 0 0 0 0 0 0 -1.1788 6.0936 7.4034 O 0 0 0 0 0 0 1.0129 3.5328 0.1696 C 0 0 0 0 0 0 1.2615 2.0341 0.1003 C 0 0 0 0 0 0 0.4663 1.1422 0.8688 C 0 0 0 0 0 0 0.6856 -0.2532 0.8162 C 0 0 0 0 0 0 1.7093 -0.7232 -0.0207 C 0 0 0 0 0 0 2.4813 0.1375 -0.7726 C 0 0 0 0 0 0 2.2838 1.5268 -0.7391 C 0 0 0 0 0 0 3.3902 -0.5728 -1.4873 O 0 0 0 0 0 0 3.1630 -1.9209 -1.1637 C 0 0 0 0 0 0 2.1085 -2.0015 -0.2396 O 0 0 0 0 0 0 3.9996 4.7830 1.6826 H 0 0 0 0 0 0 4.0201 3.5318 2.9286 H 0 0 0 0 0 0 3.5148 3.1389 1.3121 H 0 0 0 0 0 0 3.8525 5.9667 3.5388 H 0 0 0 0 0 0 4.2790 6.0670 5.2468 H 0 0 0 0 0 0 0.0945 5.4474 5.7556 H 0 0 0 0 0 0 -4.2110 6.7022 6.3247 H 0 0 0 0 0 0 -3.8389 7.1314 9.0224 H 0 0 0 0 0 0 -1.1887 6.4931 9.4331 H 0 0 0 0 0 0 1.7680 4.0631 -0.4114 H 0 0 0 0 0 0 0.0605 3.7399 -0.3201 H 0 0 0 0 0 0 -0.3149 1.5298 1.5073 H 0 0 0 0 0 0 0.0875 -0.9373 1.3996 H 0 0 0 0 0 0 2.9008 2.1789 -1.3389 H 0 0 0 0 0 0 2.9003 -2.4744 -2.0661 H 0 0 0 0 0 0 4.0653 -2.3502 -0.7269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 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 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04087362 > 12.469 > 7.22514e-05 > 1 > ZINC04087362-1874 $$$$ ZINC04088451 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.8341 -1.9314 -0.7011 C 0 0 0 0 0 0 4.9234 -2.8188 -0.8077 C 0 0 0 0 0 0 6.2150 -2.3825 -0.4625 C 0 0 0 0 0 0 6.4278 -1.0669 -0.0114 C 0 0 0 0 0 0 5.3375 -0.1804 0.0972 C 0 0 0 0 0 0 4.0283 -0.6098 -0.2397 C 0 0 0 0 0 0 2.8804 0.2257 -0.1710 N 0 0 0 0 0 0 2.6976 1.3859 0.4827 C 0 0 0 0 0 0 3.5682 1.9947 1.1013 O 0 0 0 0 0 0 1.3184 1.9626 0.3414 C 0 0 0 0 0 0 0.1746 1.1313 0.3342 C 0 0 0 0 0 0 -1.1104 1.6930 0.2104 C 0 0 0 0 0 0 -1.2738 3.0891 0.1044 C 0 0 0 0 0 0 -0.1335 3.9301 0.1269 C 0 0 0 0 0 0 1.1506 3.3607 0.2530 C 0 0 0 0 0 0 -0.2592 5.4448 0.0467 C 0 0 0 0 0 0 -1.6291 5.9217 -0.4550 C 0 0 0 0 0 0 -2.7651 5.1631 0.2380 C 0 0 0 0 0 0 -2.6783 3.6569 -0.0452 C 0 0 0 0 0 0 7.5848 -3.5281 -0.5945 S 0 0 0 0 0 0 7.4817 -4.2718 -1.8562 O 0 0 0 0 0 0 8.8220 -2.8369 -0.2101 O 0 0 0 0 0 0 7.2598 -4.6358 0.6512 N 0 0 0 0 0 0 2.8485 -2.2810 -0.9726 H 0 0 0 0 0 0 4.7835 -3.8326 -1.1547 H 0 0 0 0 0 0 7.4251 -0.7397 0.2448 H 0 0 0 0 0 0 5.5368 0.8263 0.4331 H 0 0 0 0 0 0 2.0553 -0.1078 -0.6412 H 0 0 0 0 0 0 0.2674 0.0603 0.4380 H 0 0 0 0 0 0 -1.9763 1.0466 0.2025 H 0 0 0 0 0 0 2.0216 4.0011 0.2839 H 0 0 0 0 0 0 -0.0792 5.8420 1.0464 H 0 0 0 0 0 0 0.5289 5.8443 -0.5929 H 0 0 0 0 0 0 -1.7306 6.9964 -0.3012 H 0 0 0 0 0 0 -1.6972 5.7546 -1.5308 H 0 0 0 0 0 0 -2.6971 5.3320 1.3137 H 0 0 0 0 0 0 -3.7358 5.5482 -0.0754 H 0 0 0 0 0 0 -3.3633 3.1183 0.6108 H 0 0 0 0 0 0 -3.0053 3.4601 -1.0668 H 0 0 0 0 0 0 7.4819 -4.1956 1.5412 H 0 0 0 0 0 0 7.8452 -5.4547 0.5033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 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 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 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 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 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04088451 > -9.81449 > 6.81412e-05 > 1 > ZINC04088451-1875 $$$$ ZINC04092555 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.2284 -6.6592 0.4568 C 0 0 0 0 0 0 0.4793 -5.2676 0.3277 O 0 0 0 0 0 0 -0.5866 -4.4342 0.0650 C 0 0 0 0 0 0 -1.9185 -4.8770 -0.1104 C 0 0 0 0 0 0 -2.9433 -3.9552 -0.3938 C 0 0 0 0 0 0 -2.6621 -2.5711 -0.4975 C 0 0 0 0 0 0 -1.3373 -2.1195 -0.2993 C 0 0 0 0 0 0 -0.3111 -3.0574 -0.0378 C 0 0 0 0 0 0 -1.1232 -0.7907 -0.4183 N 0 0 0 0 0 0 -0.0387 0.0015 -0.0503 C 0 0 0 0 0 0 0.2173 1.2540 -0.5257 C 0 0 0 0 0 0 1.3746 1.9803 -0.0116 C 0 0 0 0 0 0 2.1778 1.4228 0.9061 C 0 0 0 0 0 0 3.3358 2.1084 1.4543 C 0 0 0 0 0 0 4.1278 1.5203 2.3744 C 0 0 0 0 0 0 3.8378 0.1527 2.8584 C 0 0 0 0 0 0 4.5599 -0.3939 3.6884 O 0 0 0 0 0 0 2.6471 -0.5252 2.3030 C 0 0 0 0 0 0 1.8708 0.0834 1.3832 C 0 0 0 0 0 0 0.7674 -0.5818 0.9064 O 0 0 0 0 0 0 -0.6588 1.8951 -1.5196 C 0 0 0 0 0 0 -1.8373 1.6259 -1.7334 O 0 0 0 0 0 0 -0.0749 2.8445 -2.2463 N 0 0 0 0 0 0 -3.6169 -1.6149 -0.7852 O 0 0 0 0 0 0 -4.9577 -2.0349 -0.9849 C 0 0 0 0 0 0 -0.4589 -6.8660 1.2782 H 0 0 0 0 0 0 -0.1729 -7.0791 -0.4664 H 0 0 0 0 0 0 1.1643 -7.1744 0.6732 H 0 0 0 0 0 0 -2.1806 -5.9214 -0.0417 H 0 0 0 0 0 0 -3.9419 -4.3386 -0.5301 H 0 0 0 0 0 0 0.7135 -2.7416 0.0724 H 0 0 0 0 0 0 -1.8997 -0.2977 -0.8556 H 0 0 0 0 0 0 1.5854 2.9869 -0.3371 H 0 0 0 0 0 0 3.5740 3.1089 1.1249 H 0 0 0 0 0 0 4.9883 2.0294 2.7821 H 0 0 0 0 0 0 2.4130 -1.5177 2.6566 H 0 0 0 0 0 0 0.9055 3.0359 -2.1396 H 0 0 0 0 0 0 -0.6355 3.3014 -2.9471 H 0 0 0 0 0 0 -5.0404 -2.7157 -1.8332 H 0 0 0 0 0 0 -5.3624 -2.5146 -0.0928 H 0 0 0 0 0 0 -5.5774 -1.1645 -1.2002 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04092555 > 6.95712 > 8.37197e-05 > 1 > ZINC04092555-1876 $$$$ ZINC04115421 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 6.0212 -1.3662 -3.5870 C 0 0 0 0 0 0 5.5067 -1.5746 -2.1600 C 0 0 0 0 0 0 4.3101 -0.8364 -1.9842 O 0 0 0 0 0 0 3.6787 -0.8716 -0.7953 C 0 0 0 0 0 0 4.0835 -1.5201 0.1711 O 0 0 0 0 0 0 2.4371 -0.0440 -0.7685 C 0 0 0 0 0 0 1.6674 0.0117 0.4160 C 0 0 0 0 0 0 0.4918 0.7858 0.4747 C 0 0 0 0 0 0 0.0700 1.5177 -0.6529 C 0 0 0 0 0 0 0.8270 1.4651 -1.8387 C 0 0 0 0 0 0 2.0031 0.6922 -1.8974 C 0 0 0 0 0 0 -1.0510 2.2558 -0.5914 N 0 0 0 0 0 0 -1.0577 3.6048 0.0068 C 0 0 2 0 0 0 -2.4661 4.1276 0.3208 C 0 0 0 0 0 0 -2.5210 5.4982 0.9972 C 0 0 0 0 0 0 -3.4992 5.8463 1.6607 O 0 0 0 0 0 0 -1.3323 6.3878 0.7863 C 0 0 0 0 0 0 -1.2969 7.6504 1.4237 C 0 0 0 0 0 0 -0.2267 8.5377 1.2003 C 0 0 0 0 0 0 0.8160 8.1788 0.3271 C 0 0 0 0 0 0 0.7961 6.9260 -0.3138 C 0 0 0 0 0 0 -0.2604 6.0191 -0.0746 C 0 0 0 0 0 0 -0.2650 4.6975 -0.7564 C 0 0 0 0 0 0 0.3536 4.4898 -1.7997 O 0 0 0 0 0 0 -3.4747 3.4044 0.0431 N 0 0 0 0 0 0 5.2897 -1.7052 -4.3208 H 0 0 0 0 0 0 6.2277 -0.3131 -3.7792 H 0 0 0 0 0 0 6.9434 -1.9234 -3.7517 H 0 0 0 0 0 0 6.2550 -1.2447 -1.4378 H 0 0 0 0 0 0 5.3187 -2.6338 -1.9782 H 0 0 0 0 0 0 1.9797 -0.5429 1.2900 H 0 0 0 0 0 0 -0.0744 0.8111 1.3944 H 0 0 0 0 0 0 0.5122 2.0237 -2.7090 H 0 0 0 0 0 0 2.5648 0.6766 -2.8201 H 0 0 0 0 0 0 -1.7808 1.7101 -0.1579 H 0 0 0 0 0 0 -2.1029 7.9521 2.0797 H 0 0 0 0 0 0 -0.2136 9.5014 1.6896 H 0 0 0 0 0 0 1.6307 8.8656 0.1463 H 0 0 0 0 0 0 1.6006 6.6577 -0.9858 H 0 0 0 0 0 0 -3.2209 2.5707 -0.4627 H 0 0 0 0 0 0 -0.5610 3.4929 0.9715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 23 1 0 0 0 13 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 M END > ZINC04115421 > 13_R_12_23_14_41 > 63.6396 > 8.70864e-05 > 1 > 13_R_12_23_14_41 > 13_R_12_23_14_41 > ZINC04115421-1877 $$$$ ZINC04115421 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 5.1134 -3.2490 -3.3926 C 0 0 0 0 0 0 5.3483 -2.3248 -2.1946 C 0 0 0 0 0 0 4.2655 -1.4172 -2.0873 O 0 0 0 0 0 0 4.2633 -0.5039 -1.0970 C 0 0 0 0 0 0 5.1614 -0.4087 -0.2585 O 0 0 0 0 0 0 3.0602 0.3786 -1.1200 C 0 0 0 0 0 0 2.9283 1.3949 -0.1473 C 0 0 0 0 0 0 1.8056 2.2457 -0.1420 C 0 0 0 0 0 0 0.7923 2.0956 -1.1135 C 0 0 0 0 0 0 0.9184 1.0835 -2.0851 C 0 0 0 0 0 0 2.0408 0.2320 -2.0909 C 0 0 0 0 0 0 -0.3005 2.8810 -1.1381 N 0 0 0 0 0 0 -0.7204 3.9308 -0.2017 C 0 0 2 0 0 0 -2.2280 4.2080 -0.3111 C 0 0 0 0 0 0 -2.7716 5.4094 0.4539 C 0 0 0 0 0 0 -3.9850 5.5299 0.6346 O 0 0 0 0 0 0 -1.7750 6.4195 0.9267 C 0 0 0 0 0 0 -2.2141 7.4897 1.7413 C 0 0 0 0 0 0 -1.3141 8.4883 2.1598 C 0 0 0 0 0 0 0.0330 8.4352 1.7588 C 0 0 0 0 0 0 0.4837 7.3766 0.9481 C 0 0 0 0 0 0 -0.4068 6.3562 0.5449 C 0 0 0 0 0 0 0.0866 5.2490 -0.3167 C 0 0 0 0 0 0 1.1017 5.3552 -1.0050 O 0 0 0 0 0 0 -2.9608 3.4216 -0.9934 N 0 0 0 0 0 0 4.1907 -3.8174 -3.2741 H 0 0 0 0 0 0 5.0413 -2.6788 -4.3190 H 0 0 0 0 0 0 5.9328 -3.9597 -3.5002 H 0 0 0 0 0 0 6.2819 -1.7744 -2.3208 H 0 0 0 0 0 0 5.4332 -2.9104 -1.2779 H 0 0 0 0 0 0 3.6953 1.5298 0.6023 H 0 0 0 0 0 0 1.7449 3.0139 0.6130 H 0 0 0 0 0 0 0.1556 0.9505 -2.8384 H 0 0 0 0 0 0 2.1069 -0.5324 -2.8512 H 0 0 0 0 0 0 -1.0568 2.6337 -1.7674 H 0 0 0 0 0 0 -3.2516 7.5569 2.0409 H 0 0 0 0 0 0 -1.6612 9.3033 2.7792 H 0 0 0 0 0 0 0.7212 9.2085 2.0698 H 0 0 0 0 0 0 1.5206 7.3457 0.6402 H 0 0 0 0 0 0 -3.9279 3.7215 -0.9409 H 0 0 0 0 0 0 -0.5529 3.5377 0.8012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 23 1 0 0 0 13 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 40 1 0 0 0 M END > ZINC04115421 > 13_R_12_23_14_41 > 51.3458 > 8.73171e-05 > 1 > 13_R_12_23_14_41 > 13_R_12_23_14_41 > ZINC04115421-1878 $$$$ ZINC04115821 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.2258 4.1516 1.5731 C 0 0 0 0 0 0 0.8087 3.5349 0.3640 O 0 0 0 0 0 0 1.0270 2.1832 0.2144 C 0 0 0 0 0 0 0.6147 1.6005 -0.9991 C 0 0 0 0 0 0 0.7965 0.2259 -1.2427 C 0 0 0 0 0 0 1.4066 -0.5964 -0.2665 C 0 0 0 0 0 0 1.8113 -0.0180 0.9544 C 0 0 0 0 0 0 1.6285 1.3575 1.1950 C 0 0 0 0 0 0 1.6134 -1.9942 -0.4218 N 0 0 0 0 0 0 1.5917 -2.7532 -1.5331 C 0 0 0 0 0 0 1.3779 -2.3234 -2.6637 O 0 0 0 0 0 0 1.8573 -4.2496 -1.3585 C 0 0 0 0 0 0 2.4606 -4.7406 0.2904 S 0 0 0 0 0 0 2.6511 -6.5260 0.1225 C 0 0 0 0 0 0 3.1585 -7.1710 1.4137 C 0 0 0 0 0 0 3.3116 -8.5045 1.3166 N 0 0 0 0 0 0 3.0303 -9.2421 0.1384 C 0 0 0 0 0 0 3.2093 -10.6385 0.0965 C 0 0 0 0 0 0 2.9200 -11.3392 -1.0906 C 0 0 0 0 0 0 2.4551 -10.6455 -2.2261 C 0 0 0 0 0 0 2.2769 -9.2482 -2.1811 C 0 0 0 0 0 0 2.5623 -8.5351 -1.0007 C 0 0 0 0 0 0 2.3813 -7.1417 -0.9663 N 0 0 0 0 0 0 3.4040 -6.5464 2.4447 O 0 0 0 0 0 0 0.7056 3.7314 2.4349 H 0 0 0 0 0 0 2.3028 4.0568 1.7181 H 0 0 0 0 0 0 0.9914 5.2153 1.5335 H 0 0 0 0 0 0 0.1501 2.2174 -1.7541 H 0 0 0 0 0 0 0.4518 -0.1715 -2.1851 H 0 0 0 0 0 0 2.2731 -0.6235 1.7205 H 0 0 0 0 0 0 1.9587 1.7550 2.1420 H 0 0 0 0 0 0 1.8634 -2.4974 0.4163 H 0 0 0 0 0 0 0.9342 -4.7879 -1.5753 H 0 0 0 0 0 0 2.5871 -4.5588 -2.1076 H 0 0 0 0 0 0 3.5653 -11.1774 0.9623 H 0 0 0 0 0 0 3.0546 -12.4106 -1.1317 H 0 0 0 0 0 0 2.2340 -11.1852 -3.1357 H 0 0 0 0 0 0 1.9204 -8.7232 -3.0556 H 0 0 0 0 0 0 3.6431 -8.9937 2.1304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 2 0 0 0 15 16 1 0 0 0 15 24 2 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 M END > ZINC04115821 > 12.4932 > 0.000105446 > 1 > ZINC04115821-1879 $$$$ ZINC04115821 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4147 4.2092 1.1511 C 0 0 0 0 0 0 0.9784 3.5499 -0.0283 O 0 0 0 0 0 0 1.1419 2.1847 -0.1091 C 0 0 0 0 0 0 0.6895 1.5561 -1.2847 C 0 0 0 0 0 0 0.8141 0.1645 -1.4575 C 0 0 0 0 0 0 1.3955 -0.6308 -0.4422 C 0 0 0 0 0 0 1.8585 -0.0030 0.7327 C 0 0 0 0 0 0 1.7321 1.3894 0.9030 C 0 0 0 0 0 0 1.5742 -2.0376 -0.5401 N 0 0 0 0 0 0 1.0268 -2.9243 -1.3900 C 0 0 0 0 0 0 0.2257 -2.6400 -2.2763 O 0 0 0 0 0 0 1.4445 -4.3856 -1.2156 C 0 0 0 0 0 0 2.4046 -4.7469 0.2974 S 0 0 0 0 0 0 2.7409 -6.4821 0.2541 C 0 0 0 0 0 0 3.4180 -7.1232 1.3165 C 0 0 0 0 0 0 3.6778 -8.4458 1.2842 N 0 0 0 0 0 0 3.2621 -9.1321 0.1915 C 0 0 0 0 0 0 3.5051 -10.5175 0.1018 C 0 0 0 0 0 0 3.0858 -11.2583 -1.0197 C 0 0 0 0 0 0 2.4127 -10.6122 -2.0720 C 0 0 0 0 0 0 2.1622 -9.2286 -1.9977 C 0 0 0 0 0 0 2.5758 -8.4734 -0.8816 C 0 0 0 0 0 0 2.3188 -7.1428 -0.8422 N 0 0 0 0 0 0 3.8197 -6.4023 2.3991 O 0 0 0 0 0 0 0.8843 3.8439 2.0315 H 0 0 0 0 0 0 2.4888 4.0905 1.2998 H 0 0 0 0 0 0 1.2105 5.2761 1.0629 H 0 0 0 0 0 0 0.2413 2.1509 -2.0669 H 0 0 0 0 0 0 0.4605 -0.2645 -2.3826 H 0 0 0 0 0 0 2.3125 -0.5846 1.5213 H 0 0 0 0 0 0 2.0968 1.8236 1.8207 H 0 0 0 0 0 0 2.1671 -2.4633 0.1565 H 0 0 0 0 0 0 0.5448 -5.0020 -1.2179 H 0 0 0 0 0 0 2.0299 -4.6781 -2.0877 H 0 0 0 0 0 0 4.0221 -11.0095 0.9122 H 0 0 0 0 0 0 3.2810 -12.3213 -1.0709 H 0 0 0 0 0 0 2.0881 -11.1770 -2.9360 H 0 0 0 0 0 0 1.6453 -8.7324 -2.8054 H 0 0 0 0 0 0 3.5652 -5.4967 2.2973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 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 2 0 0 0 24 39 1 0 0 0 M END > ZINC04115821 > 18.1758 > 0.000177076 > 1 > ZINC04115821-1880 $$$$ ZINC04116118 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.4806 2.9026 -2.1532 C 0 0 0 0 0 0 -0.8440 1.8519 -1.4015 C 0 0 0 0 0 0 -0.0296 1.2960 -0.2530 C 0 0 0 0 0 0 -0.8664 1.5255 1.3388 S 0 0 0 0 0 0 0.3363 0.7734 2.4686 C 0 0 0 0 0 0 -0.1222 0.8524 3.7843 N 0 0 0 0 0 0 -1.0028 1.3038 3.9703 H 0 0 0 0 0 0 0.5530 0.3847 4.8545 C 0 0 0 0 0 0 0.1015 0.5532 5.9851 O 0 0 0 0 0 0 1.8245 -0.2812 4.5421 C 0 0 0 0 0 0 2.2253 -0.2958 3.2507 C 0 0 0 0 0 0 1.4781 0.2267 2.1953 N 0 0 0 0 0 0 3.4253 -0.8122 2.8284 O 0 0 0 0 0 0 4.3297 -1.2600 3.7632 C 0 0 0 0 0 0 4.0377 -1.3076 5.0858 C 0 0 0 0 0 0 2.6869 -0.8786 5.6466 C 0 0 2 0 0 0 2.8874 -0.0762 6.3580 H 0 0 0 0 0 0 1.9989 -2.0216 6.3843 C 0 0 0 0 0 0 1.6959 -3.2236 5.7071 C 0 0 0 0 0 0 1.0647 -4.2820 6.3885 C 0 0 0 0 0 0 0.7309 -4.1439 7.7493 C 0 0 0 0 0 0 1.0270 -2.9460 8.4275 C 0 0 0 0 0 0 1.6591 -1.8873 7.7473 C 0 0 0 0 0 0 5.0003 -1.7483 6.0455 C 0 0 0 0 0 0 5.8196 -2.0871 6.7917 N 0 0 0 0 0 0 5.5274 -1.6373 3.1843 N 0 0 0 0 0 0 0.4469 3.4284 -1.9769 H 0 0 0 0 0 0 -1.1093 3.2537 -2.9588 H 0 0 0 0 0 0 -1.7814 1.3536 -1.6053 H 0 0 0 0 0 0 0.1480 0.2328 -0.4196 H 0 0 0 0 0 0 0.9463 1.7822 -0.2127 H 0 0 0 0 0 0 1.9463 -3.3388 4.6620 H 0 0 0 0 0 0 0.8360 -5.2002 5.8673 H 0 0 0 0 0 0 0.2459 -4.9550 8.2727 H 0 0 0 0 0 0 0.7669 -2.8369 9.4704 H 0 0 0 0 0 0 1.8726 -0.9698 8.2769 H 0 0 0 0 0 0 5.6592 -1.5821 2.1833 H 0 0 0 0 0 0 6.3076 -2.0119 3.7094 H 0 0 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 5 12 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 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 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 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 23 36 1 0 0 0 24 25 3 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC04116118 > 16_S_10_15_18_17 > 11.2313 > 7.08784e-05 > 1 > 16_S_10_15_18_17 > 16_S_10_15_18_17 > ZINC04116118-1881 $$$$ ZINC04116118 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.1559 2.7238 -2.2212 C 0 0 0 0 0 0 -0.6010 1.7150 -1.4562 C 0 0 0 0 0 0 0.0766 1.2303 -0.1929 C 0 0 0 0 0 0 -0.9591 1.5204 1.2703 S 0 0 0 0 0 0 0.0045 0.8502 2.6712 C 0 0 0 0 0 0 -0.4153 0.8481 3.9007 N 0 0 0 0 0 0 1.5853 0.3536 1.3463 H 0 0 0 0 0 0 0.3778 0.3147 4.9301 C 0 0 0 0 0 0 0.0008 0.3578 6.1000 O 0 0 0 0 0 0 1.6765 -0.2780 4.5550 C 0 0 0 0 0 0 2.0449 -0.2086 3.2595 C 0 0 0 0 0 0 1.2383 0.3438 2.2903 N 0 0 0 0 0 0 3.2534 -0.6659 2.7923 O 0 0 0 0 0 0 4.1824 -1.1632 3.6758 C 0 0 0 0 0 0 3.9236 -1.2881 4.9989 C 0 0 0 0 0 0 2.5902 -0.8884 5.6142 C 0 0 2 0 0 0 2.8102 -0.0902 6.3245 H 0 0 0 0 0 0 1.9585 -2.0468 6.3780 C 0 0 0 0 0 0 1.4666 -3.1725 5.6813 C 0 0 0 0 0 0 0.8904 -4.2467 6.3861 C 0 0 0 0 0 0 0.8045 -4.2024 7.7907 C 0 0 0 0 0 0 1.2945 -3.0829 8.4899 C 0 0 0 0 0 0 1.8705 -2.0077 7.7861 C 0 0 0 0 0 0 4.9090 -1.7859 5.9065 C 0 0 0 0 0 0 5.7495 -2.1683 6.6063 N 0 0 0 0 0 0 5.3669 -1.5041 3.0482 N 0 0 0 0 0 0 0.7440 3.2682 -1.9738 H 0 0 0 0 0 0 -0.6917 3.0231 -3.1108 H 0 0 0 0 0 0 -1.5101 1.2003 -1.7355 H 0 0 0 0 0 0 0.2769 0.1634 -0.2959 H 0 0 0 0 0 0 1.0292 1.7467 -0.0684 H 0 0 0 0 0 0 1.5266 -3.2153 4.6032 H 0 0 0 0 0 0 0.5126 -5.1048 5.8493 H 0 0 0 0 0 0 0.3615 -5.0258 8.3319 H 0 0 0 0 0 0 1.2274 -3.0476 9.5676 H 0 0 0 0 0 0 2.2400 -1.1538 8.3358 H 0 0 0 0 0 0 5.4845 -1.4049 2.0495 H 0 0 0 0 0 0 6.1546 -1.9097 3.5395 H 0 0 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 5 12 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 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 23 36 1 0 0 0 24 25 3 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC04116118 > 16_S_10_15_18_17 > 30.8247 > 0.000107345 > 1 > 16_S_10_15_18_17 > 16_S_10_15_18_17 > ZINC04116118-1882 $$$$ ZINC04116118 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.2580 3.0001 -2.0339 C 0 0 0 0 0 0 -0.5629 1.8414 -1.4299 C 0 0 0 0 0 0 0.1513 1.2951 -0.2120 C 0 0 0 0 0 0 -0.9363 1.2536 1.2403 S 0 0 0 0 0 0 0.1364 0.6022 2.5083 C 0 0 0 0 0 0 -0.4025 0.5132 3.7137 N 0 0 0 0 0 0 0.2107 -0.7740 6.4326 H 0 0 0 0 0 0 0.3651 0.0227 4.6909 C 0 0 0 0 0 0 -0.1827 -0.0722 5.9335 O 0 0 0 0 0 0 1.6886 -0.3827 4.4468 C 0 0 0 0 0 0 2.1436 -0.2294 3.1273 C 0 0 0 0 0 0 1.3654 0.2575 2.1532 N 0 0 0 0 0 0 3.4260 -0.5634 2.7390 O 0 0 0 0 0 0 4.2987 -1.1510 3.6280 C 0 0 0 0 0 0 3.9775 -1.3548 4.9276 C 0 0 0 0 0 0 2.6447 -0.9069 5.5110 C 0 0 2 0 0 0 2.8789 -0.0476 6.1413 H 0 0 0 0 0 0 2.0073 -1.9728 6.3913 C 0 0 0 0 0 0 1.4660 -3.1390 5.8090 C 0 0 0 0 0 0 0.8517 -4.1139 6.6179 C 0 0 0 0 0 0 0.7776 -3.9279 8.0114 C 0 0 0 0 0 0 1.3190 -2.7674 8.5964 C 0 0 0 0 0 0 1.9328 -1.7909 7.7889 C 0 0 0 0 0 0 4.8988 -1.9704 5.8351 C 0 0 0 0 0 0 5.6824 -2.4473 6.5425 N 0 0 0 0 0 0 5.5025 -1.4983 3.0307 N 0 0 0 0 0 0 0.5434 3.6286 -1.6733 H 0 0 0 0 0 0 -0.8098 3.3379 -2.8990 H 0 0 0 0 0 0 -1.3751 1.2402 -1.8135 H 0 0 0 0 0 0 0.5082 0.2875 -0.4274 H 0 0 0 0 0 0 1.0244 1.9071 0.0178 H 0 0 0 0 0 0 1.5146 -3.2883 4.7392 H 0 0 0 0 0 0 0.4370 -5.0059 6.1699 H 0 0 0 0 0 0 0.3081 -4.6777 8.6324 H 0 0 0 0 0 0 1.2657 -2.6288 9.6671 H 0 0 0 0 0 0 2.3463 -0.9063 8.2537 H 0 0 0 0 0 0 5.6716 -1.3210 2.0486 H 0 0 0 0 0 0 6.2629 -1.9508 3.5241 H 0 0 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 5 12 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 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 23 36 1 0 0 0 24 25 3 0 0 0 26 37 1 0 0 0 26 38 1 0 0 0 M END > ZINC04116118 > 16_S_10_15_18_17 > -60.51 > 5.46426e-05 > 1 > 16_S_10_15_18_17 > 16_S_10_15_18_17 > ZINC04116118-1883 $$$$ ZINC04116896 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -9.8942 4.9896 0.1559 C 0 0 0 0 0 0 -9.5793 3.5746 0.1373 N 0 0 0 0 0 0 -10.4988 2.5203 0.1468 C 0 0 0 0 0 0 -11.9087 2.5511 0.1751 C 0 0 0 0 0 0 -12.6413 1.3497 0.1781 C 0 0 0 0 0 0 -11.9673 0.1149 0.1530 C 0 0 0 0 0 0 -10.5599 0.0801 0.1258 C 0 0 0 0 0 0 -9.8015 1.2737 0.1226 C 0 0 0 0 0 0 -8.3995 1.5874 0.1010 C 0 0 0 0 0 0 -8.3055 3.0048 0.1130 C 0 0 0 0 0 0 -7.1204 3.6868 0.1016 N 0 0 0 0 0 0 -6.0920 2.8378 0.0772 C 0 0 0 0 0 0 -6.1116 1.4929 0.0638 N 0 0 0 0 0 0 -7.2875 0.8417 0.0760 N 0 0 0 0 0 0 -4.8671 3.4663 0.0645 N 0 0 0 0 0 0 -3.6852 2.8591 0.0399 N 0 0 0 0 0 0 -2.6339 3.5987 0.0313 C 0 0 0 0 0 0 -1.2626 3.0446 0.0043 C 0 0 0 0 0 0 -0.1929 3.9687 -0.0028 C 0 0 0 0 0 0 1.1444 3.5294 -0.0281 C 0 0 0 0 0 0 1.4326 2.1544 -0.0468 C 0 0 0 0 0 0 0.3797 1.2198 -0.0401 C 0 0 0 0 0 0 -0.9619 1.6521 -0.0148 C 0 0 0 0 0 0 -1.9330 0.6892 -0.0097 O 0 0 0 0 0 0 2.7321 1.7413 -0.0712 O 0 0 0 0 0 0 -10.2538 5.2696 1.1458 H 0 0 0 0 0 0 -9.0093 5.5809 -0.0803 H 0 0 0 0 0 0 -10.6655 5.2058 -0.5831 H 0 0 0 0 0 0 -12.4331 3.4951 0.1949 H 0 0 0 0 0 0 -13.7214 1.3747 0.1996 H 0 0 0 0 0 0 -12.5291 -0.8082 0.1552 H 0 0 0 0 0 0 -10.0456 -0.8701 0.1075 H 0 0 0 0 0 0 -4.9501 4.4694 0.0763 H 0 0 0 0 0 0 -2.7334 4.6856 0.0441 H 0 0 0 0 0 0 -0.3883 5.0308 0.0113 H 0 0 0 0 0 0 1.9514 4.2481 -0.0331 H 0 0 0 0 0 0 0.5858 0.1598 -0.0543 H 0 0 0 0 0 0 -2.8065 1.0740 0.0078 H 0 0 0 0 0 0 2.8304 0.8012 -0.0825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 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 15 33 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04116896 > 22.4761 > 8.93091e-05 > 1 > ZINC04116896-1884 $$$$ ZINC04118140 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.8618 4.9082 -0.6575 C 0 0 0 0 0 0 2.3644 3.4831 -0.5768 C 0 0 0 0 0 0 1.8472 2.4530 -1.2592 C 0 0 0 0 0 0 2.4098 1.1373 -1.0908 C 0 0 0 0 0 0 3.4611 0.9331 -0.2590 C 0 0 0 0 0 0 4.0490 2.1137 0.4740 C 0 0 0 0 0 0 5.0369 2.0472 1.2035 O 0 0 0 0 0 0 3.4322 3.3282 0.2745 O 0 0 0 0 0 0 4.0403 -0.4824 -0.0209 C 0 0 0 0 0 0 4.8404 -1.0167 -1.2120 C 0 0 0 0 0 0 5.6758 -0.1676 -1.9735 C 0 0 0 0 0 0 6.3929 -0.6735 -3.0746 C 0 0 0 0 0 0 6.2776 -2.0323 -3.4261 C 0 0 0 0 0 0 5.4489 -2.8834 -2.6730 C 0 0 0 0 0 0 4.7355 -2.3794 -1.5689 C 0 0 0 0 0 0 6.9656 -2.5326 -4.4909 O 0 0 0 0 0 0 4.5622 -0.7571 1.4130 C 0 0 0 0 0 0 3.7181 -0.7892 2.4751 C 0 0 0 0 0 0 4.2138 -1.0453 3.8053 C 0 0 0 0 0 0 5.5227 -1.2634 3.9879 C 0 0 0 0 0 0 6.4167 -1.2425 2.9453 O 0 0 0 0 0 0 6.0380 -0.9801 1.6477 C 0 0 0 0 0 0 6.8974 -0.9296 0.7705 O 0 0 0 0 0 0 6.1691 -1.5463 5.3266 C 0 0 0 0 0 0 2.4012 -0.5815 2.3116 O 0 0 0 0 0 0 1.8835 0.1338 -1.8106 O 0 0 0 0 0 0 0.8099 4.9575 -0.3756 H 0 0 0 0 0 0 2.4263 5.5577 0.0124 H 0 0 0 0 0 0 1.9668 5.2908 -1.6730 H 0 0 0 0 0 0 1.0091 2.6050 -1.9249 H 0 0 0 0 0 0 3.1568 -1.1204 -0.0387 H 0 0 0 0 0 0 5.7918 0.8725 -1.7065 H 0 0 0 0 0 0 7.0325 -0.0094 -3.6365 H 0 0 0 0 0 0 5.3669 -3.9270 -2.9398 H 0 0 0 0 0 0 4.1126 -3.0507 -0.9959 H 0 0 0 0 0 0 7.5533 -1.9065 -4.8837 H 0 0 0 0 0 0 3.5468 -1.0663 4.6553 H 0 0 0 0 0 0 7.2304 -1.7662 5.2047 H 0 0 0 0 0 0 6.0738 -0.6821 5.9844 H 0 0 0 0 0 0 5.6965 -2.4033 5.8070 H 0 0 0 0 0 0 1.9896 -0.6151 3.1621 H 0 0 0 0 0 0 2.4909 -0.5929 -1.7828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 26 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 9 10 1 0 0 0 9 17 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04118140 > 36.8221 > 7.89615e-05 > 1 > ZINC04118140-1885 $$$$ ZINC04121320 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.5336 -0.0599 0.8063 C 0 0 0 0 0 0 3.4077 -0.8017 0.3619 O 0 0 0 0 0 0 2.2219 -0.1338 0.1260 C 0 0 0 0 0 0 2.0688 1.2668 0.2934 C 0 0 0 0 0 0 0.8351 1.8944 0.0373 C 0 0 0 0 0 0 -0.2664 1.1341 -0.3902 C 0 0 0 0 0 0 -0.1218 -0.2539 -0.5581 C 0 0 0 0 0 0 1.1186 -0.9174 -0.3056 C 0 0 0 0 0 0 1.1081 -2.2972 -0.5157 N 0 0 0 0 0 0 -0.0975 -2.6840 -0.9185 C 0 0 0 0 0 0 -1.3296 -1.4255 -1.0772 S 0 0 0 0 0 0 -0.3827 -4.0082 -1.1910 N 0 0 0 0 0 0 -1.6657 -4.5169 -1.0001 N 0 0 0 0 0 0 -1.8667 -5.6085 -0.2527 C 0 0 0 0 0 0 -0.9387 -6.2494 0.2404 O 0 0 0 0 0 0 -3.2943 -6.0527 -0.1135 C 0 0 0 0 0 0 -4.3500 -5.1142 -0.0471 C 0 0 0 0 0 0 -5.6830 -5.5483 0.0985 C 0 0 0 0 0 0 -5.9850 -6.9284 0.1900 C 0 0 0 0 0 0 -4.9249 -7.8613 0.1396 C 0 0 0 0 0 0 -3.5923 -7.4273 -0.0048 C 0 0 0 0 0 0 -7.3844 -7.4228 0.3452 C 0 0 0 0 0 0 -7.6807 -8.6161 0.4263 O 0 0 0 0 0 0 -8.2928 -6.4306 0.3861 O 0 0 0 0 0 0 -9.6641 -6.7545 0.5332 C 0 0 0 0 0 0 5.3756 -0.7377 0.9476 H 0 0 0 0 0 0 4.8344 0.6884 0.0720 H 0 0 0 0 0 0 4.3397 0.4264 1.7633 H 0 0 0 0 0 0 2.8904 1.8859 0.6198 H 0 0 0 0 0 0 0.7381 2.9637 0.1706 H 0 0 0 0 0 0 -1.2179 1.6065 -0.5896 H 0 0 0 0 0 0 0.3468 -4.6471 -0.8890 H 0 0 0 0 0 0 -2.4203 -4.0225 -1.4518 H 0 0 0 0 0 0 -4.1480 -4.0539 -0.0937 H 0 0 0 0 0 0 -6.4687 -4.8079 0.1458 H 0 0 0 0 0 0 -5.1297 -8.9205 0.2164 H 0 0 0 0 0 0 -2.7920 -8.1544 -0.0333 H 0 0 0 0 0 0 -10.0078 -7.3746 -0.2958 H 0 0 0 0 0 0 -9.8380 -7.2930 1.4658 H 0 0 0 0 0 0 -10.2620 -5.8436 0.5486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 11 1 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 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04121320 > 10.9629 > 3.65688e-05 > 1 > ZINC04121320-1886 $$$$ ZINC04123400 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.7221 -3.4657 0.3159 C 0 0 0 0 0 0 6.4293 -2.7910 -0.1811 C 0 0 0 0 0 0 5.2182 -3.5634 0.3846 C 0 0 0 0 0 0 3.8664 -2.8833 0.1339 C 0 0 0 0 0 0 2.8803 -3.6155 0.0372 O 0 0 0 0 0 0 3.7853 -1.3976 0.0485 C 0 0 0 0 0 0 2.5693 -0.8083 -0.0793 C 0 0 0 0 0 0 2.2986 0.5549 -0.1811 N 0 0 0 0 0 0 1.1147 1.2005 -0.1548 C 0 0 0 0 0 0 -0.1040 0.5577 0.1579 C 0 0 0 0 0 0 -1.3140 1.2853 0.1958 C 0 0 0 0 0 0 -1.2913 2.6768 -0.0552 C 0 0 0 0 0 0 -0.0813 3.3242 -0.3681 C 0 0 0 0 0 0 1.1182 2.5899 -0.4278 C 0 0 0 0 0 0 2.2620 3.2161 -0.7569 N 0 0 0 0 0 0 -2.5758 0.5739 0.5483 C 0 0 0 0 0 0 -2.5752 -0.3478 1.3646 O 0 0 0 0 0 0 -3.8394 1.0147 -0.1135 C 0 0 0 0 0 0 -5.0579 0.9262 0.5973 C 0 0 0 0 0 0 -6.2682 1.3237 -0.0046 C 0 0 0 0 0 0 -6.2721 1.8045 -1.3275 C 0 0 0 0 0 0 -5.0669 1.8814 -2.0508 C 0 0 0 0 0 0 -3.8566 1.4838 -1.4492 C 0 0 0 0 0 0 5.0607 -0.6196 0.0939 C 0 0 0 0 0 0 5.1150 0.6047 -0.0543 O 0 0 0 0 0 0 6.3849 -1.3460 0.3601 C 0 0 0 0 0 0 6.4401 -2.8145 -1.7284 C 0 0 0 0 0 0 7.7903 -4.4993 -0.0267 H 0 0 0 0 0 0 8.6094 -2.9436 -0.0451 H 0 0 0 0 0 0 7.7753 -3.4810 1.4054 H 0 0 0 0 0 0 5.3217 -3.6860 1.4630 H 0 0 0 0 0 0 5.1831 -4.5690 -0.0361 H 0 0 0 0 0 0 1.6868 -1.4287 -0.1323 H 0 0 0 0 0 0 3.0939 1.1860 -0.1372 H 0 0 0 0 0 0 -0.1301 -0.4964 0.3887 H 0 0 0 0 0 0 -2.2011 3.2583 -0.0029 H 0 0 0 0 0 0 -0.0852 4.3870 -0.5608 H 0 0 0 0 0 0 2.9838 2.6546 -1.1866 H 0 0 0 0 0 0 2.2043 4.1531 -1.1251 H 0 0 0 0 0 0 -5.0653 0.5510 1.6118 H 0 0 0 0 0 0 -7.1941 1.2552 0.5485 H 0 0 0 0 0 0 -7.2009 2.1066 -1.7899 H 0 0 0 0 0 0 -5.0719 2.2399 -3.0703 H 0 0 0 0 0 0 -2.9426 1.5347 -2.0244 H 0 0 0 0 0 0 6.5436 -1.3437 1.4388 H 0 0 0 0 0 0 7.1959 -0.7577 -0.0707 H 0 0 0 0 0 0 5.5535 -2.3559 -2.1675 H 0 0 0 0 0 0 7.3047 -2.2807 -2.1256 H 0 0 0 0 0 0 6.4902 -3.8363 -2.1073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04123400 > 49.1264 > 4.48658e-05 > 1 > ZINC04123400-1887 $$$$ ZINC04123815 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.7265 -0.0707 -1.5750 C 0 0 0 0 0 0 0.5841 0.8288 -1.1503 C 0 0 0 0 0 0 -0.7060 0.6341 -1.6816 C 0 0 0 0 0 0 -1.7692 1.4693 -1.2858 C 0 0 0 0 0 0 -1.5560 2.5109 -0.3496 C 0 0 0 0 0 0 -0.2571 2.6975 0.1767 C 0 0 0 0 0 0 0.8056 1.8622 -0.2189 C 0 0 0 0 0 0 -2.6584 3.4123 0.0952 C 0 0 0 0 0 0 -2.4884 4.3497 0.8784 O 0 0 0 0 0 0 -3.8598 3.0631 -0.4343 O 0 0 0 0 0 0 -4.9415 3.8756 -0.0892 C 0 0 2 0 0 0 -4.8625 4.2773 0.9243 H 0 0 0 0 0 0 -6.2184 3.0920 -0.1770 C 0 0 0 0 0 0 -7.0426 3.6731 -1.0473 C 0 0 0 0 0 0 -6.3598 4.8587 -1.5635 C 0 0 0 0 0 0 -6.8083 5.6571 -2.3833 O 0 0 0 0 0 0 -5.1277 4.9361 -0.9864 O 0 0 0 0 0 0 -8.5803 3.0993 -1.5917 Cl 0 0 0 0 0 0 -6.3277 1.8927 0.5232 N 0 0 0 0 0 0 -7.4187 1.3743 1.1262 C 0 0 0 0 0 0 -8.5097 2.1679 1.5472 C 0 0 0 0 0 0 -9.5893 1.5815 2.2370 C 0 0 0 0 0 0 -9.5801 0.2023 2.5220 C 0 0 0 0 0 0 -8.4933 -0.5927 2.1108 C 0 0 0 0 0 0 -7.4216 -0.0081 1.4111 C 0 0 0 0 0 0 -6.3877 -0.7838 0.9755 O 0 0 0 0 0 0 1.5832 -0.4276 -2.5953 H 0 0 0 0 0 0 2.6769 0.4624 -1.5368 H 0 0 0 0 0 0 1.7904 -0.9352 -0.9138 H 0 0 0 0 0 0 -0.8855 -0.1557 -2.3971 H 0 0 0 0 0 0 -2.7449 1.2981 -1.7167 H 0 0 0 0 0 0 -0.0684 3.4870 0.8912 H 0 0 0 0 0 0 1.7908 2.0204 0.1963 H 0 0 0 0 0 0 -5.4689 1.5160 0.9036 H 0 0 0 0 0 0 -8.5259 3.2311 1.3613 H 0 0 0 0 0 0 -10.4216 2.1931 2.5548 H 0 0 0 0 0 0 -10.4063 -0.2473 3.0541 H 0 0 0 0 0 0 -8.4864 -1.6522 2.3214 H 0 0 0 0 0 0 -6.0029 -0.4020 0.2004 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 19 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 19 20 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 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 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 M END > ZINC04123815 > 11_S_17_10_13_12 > 19.6151 > 0.00013982 > 1 > 11_S_17_10_13_12 > 11_S_17_10_13_12 > ZINC04123815-1888 $$$$ ZINC04124245 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -7.1538 -0.5532 0.8288 C 0 0 0 0 0 0 -6.1772 -0.6656 -0.1958 O 0 0 0 0 0 0 -4.9855 0.0122 -0.0538 C 0 0 0 0 0 0 -4.6797 0.8386 1.0542 C 0 0 0 0 0 0 -3.4412 1.5007 1.1312 C 0 0 0 0 0 0 -2.4816 1.3518 0.1096 C 0 0 0 0 0 0 -2.7907 0.5326 -0.9975 C 0 0 0 0 0 0 -4.0330 -0.1427 -1.0860 C 0 0 0 0 0 0 -4.3849 -0.9566 -2.1418 O 0 0 0 0 0 0 -3.4234 -1.2336 -3.1482 C 0 0 0 0 0 0 -1.1904 2.0596 0.1938 C 0 0 0 0 0 0 -1.1927 3.4653 0.0730 C 0 0 0 0 0 0 0.0092 4.1920 0.1403 C 0 0 0 0 0 0 1.2444 2.1768 0.4680 C 0 0 0 0 0 0 0.0538 1.4008 0.3975 C 0 0 0 0 0 0 0.1072 -0.0512 0.5457 C 0 0 0 0 0 0 0.1647 -1.1979 0.6626 N 0 0 0 0 0 0 2.4731 1.6571 0.6672 N 0 0 0 0 0 0 0.0921 5.6566 0.0244 C 0 0 0 0 0 0 -0.8323 6.4855 0.6979 C 0 0 0 0 0 0 -0.7569 7.8877 0.5905 C 0 0 0 0 0 0 0.2449 8.4804 -0.1998 C 0 0 0 0 0 0 1.1687 7.6673 -0.8817 C 0 0 0 0 0 0 1.0908 6.2656 -0.7692 C 0 0 0 0 0 0 0.3187 9.8116 -0.3025 N 0 0 0 0 0 0 -6.7768 -0.9243 1.7827 H 0 0 0 0 0 0 -7.4917 0.4771 0.9472 H 0 0 0 0 0 0 -8.0228 -1.1551 0.5628 H 0 0 0 0 0 0 -5.3845 0.9791 1.8599 H 0 0 0 0 0 0 -3.2355 2.1244 1.9898 H 0 0 0 0 0 0 -2.0586 0.4318 -1.7835 H 0 0 0 0 0 0 -3.8502 -1.9330 -3.8673 H 0 0 0 0 0 0 -3.1459 -0.3308 -3.6937 H 0 0 0 0 0 0 -2.5288 -1.6972 -2.7302 H 0 0 0 0 0 0 -2.1271 3.9886 -0.0905 H 0 0 0 0 0 0 2.6196 0.6612 0.7903 H 0 0 0 0 0 0 3.3102 2.2184 0.7378 H 0 0 0 0 0 0 -1.6052 6.0541 1.3166 H 0 0 0 0 0 0 -1.4718 8.5019 1.1200 H 0 0 0 0 0 0 1.9384 8.1115 -1.4970 H 0 0 0 0 0 0 1.8000 5.6618 -1.3151 H 0 0 0 0 0 0 0.9914 10.2674 -0.9037 H 0 0 0 0 0 0 -0.3584 10.4207 0.1363 H 0 0 0 0 0 0 1.1644 3.5200 0.3340 N 0 3 0 0 0 0 2.0033 4.1024 0.3927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 19 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 44 2 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 44 45 1 0 0 0 M CHG 1 44 1 M END > ZINC04124245 > 34.3499 > 6.76065e-05 > 1 > ZINC04124245-1889 $$$$ ZINC04130122 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 8.0105 -4.5511 -0.0556 C 0 0 0 0 0 0 9.0480 -3.5819 -0.0684 O 0 0 0 0 0 0 8.6950 -2.2505 -0.0724 C 0 0 0 0 0 0 9.7442 -1.3123 -0.0852 C 0 0 0 0 0 0 9.4772 0.0703 -0.0902 C 0 0 0 0 0 0 8.1475 0.5479 -0.0825 C 0 0 0 0 0 0 7.0903 -0.3939 -0.0696 C 0 0 0 0 0 0 7.3602 -1.7772 -0.0647 C 0 0 0 0 0 0 7.9044 2.0217 -0.0882 C 0 0 0 0 0 0 8.8193 2.8468 -0.0994 O 0 0 0 0 0 0 6.4447 2.4876 -0.0793 C 0 0 0 0 0 0 6.2527 4.3004 -0.0871 S 0 0 0 0 0 0 4.5016 4.3657 -0.0737 C 0 0 0 0 0 0 3.8429 5.5242 -0.0744 N 0 0 0 0 0 0 4.2555 6.4469 -0.0824 H 0 0 0 0 0 0 2.5105 5.2902 -0.0627 N 0 0 0 0 0 0 2.4732 3.9554 -0.0556 C 0 0 0 0 0 0 3.6852 3.3174 -0.0618 N 0 0 0 0 0 0 1.1904 3.1968 -0.0416 C 0 0 0 0 0 0 1.2323 1.7797 -0.0346 C 0 0 0 0 0 0 0.0591 1.0012 -0.0214 C 0 0 0 0 0 0 -1.1967 1.6294 -0.0146 C 0 0 0 0 0 0 -1.2702 3.0324 -0.0213 C 0 0 0 0 0 0 -0.0971 3.8128 -0.0345 C 0 0 0 0 0 0 -0.2589 5.1697 -0.0402 O 0 0 0 0 0 0 7.3928 -4.4621 0.8391 H 0 0 0 0 0 0 7.3793 -4.4711 -0.9416 H 0 0 0 0 0 0 8.4504 -5.5484 -0.0539 H 0 0 0 0 0 0 10.7673 -1.6594 -0.0913 H 0 0 0 0 0 0 10.3053 0.7660 -0.1001 H 0 0 0 0 0 0 6.0569 -0.0809 -0.0633 H 0 0 0 0 0 0 6.5226 -2.4577 -0.0548 H 0 0 0 0 0 0 5.9527 2.0876 0.8070 H 0 0 0 0 0 0 5.9391 2.0785 -0.9537 H 0 0 0 0 0 0 2.1850 1.2714 -0.0395 H 0 0 0 0 0 0 0.1243 -0.0775 -0.0163 H 0 0 0 0 0 0 -2.1021 1.0400 -0.0045 H 0 0 0 0 0 0 -2.2353 3.5183 -0.0161 H 0 0 0 0 0 0 0.5875 5.6095 -0.0492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 25 39 1 0 0 0 M END > ZINC04130122 > 28.1316 > 8.16525e-05 > 1 > ZINC04130122-1890 $$$$ ZINC04131200 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 3.8621 13.3724 2.1723 C 0 0 0 0 0 0 4.2783 12.0246 2.0092 O 0 0 0 0 0 0 4.3276 11.5093 0.7325 C 0 0 0 0 0 0 3.9621 12.2275 -0.4330 C 0 0 0 0 0 0 4.0487 11.6182 -1.6998 C 0 0 0 0 0 0 4.4917 10.2880 -1.8180 C 0 0 0 0 0 0 4.8433 9.5557 -0.6668 C 0 0 0 0 0 0 4.7712 10.1781 0.5995 C 0 0 0 0 0 0 5.2814 8.2342 -0.7936 N 0 0 0 0 0 0 4.4596 7.2710 -0.5166 C 0 0 0 0 0 0 3.1627 7.4671 -0.1099 N 0 0 0 0 0 0 2.3807 6.4232 0.1556 C 0 0 0 0 0 0 1.2670 6.6191 0.6213 O 0 0 0 0 0 0 3.0304 5.1432 -0.1266 C 0 0 0 0 0 0 2.4728 3.8960 -0.0537 C 0 0 0 0 0 0 1.0971 3.3963 0.2236 C 0 0 0 0 0 0 -0.1676 4.0056 0.3982 C 0 0 0 0 0 0 -1.2979 3.1943 0.6482 C 0 0 0 0 0 0 -1.1822 1.7873 0.7075 C 0 0 0 0 0 0 0.0686 1.1727 0.5001 C 0 0 0 0 0 0 1.1714 2.0081 0.2571 C 0 0 0 0 0 0 2.4721 1.6214 -0.0242 N 0 0 0 0 0 0 3.2657 2.6695 -0.2516 C 0 0 0 0 0 0 4.4454 2.5372 -0.5654 O 0 0 0 0 0 0 4.7231 5.5024 -0.5596 S 0 0 0 0 0 0 3.8893 13.6315 3.2307 H 0 0 0 0 0 0 4.5256 14.0610 1.6474 H 0 0 0 0 0 0 2.8389 13.5185 1.8237 H 0 0 0 0 0 0 3.6179 13.2490 -0.3835 H 0 0 0 0 0 0 3.7775 12.1747 -2.5850 H 0 0 0 0 0 0 4.5607 9.8308 -2.7951 H 0 0 0 0 0 0 5.0596 9.6327 1.4866 H 0 0 0 0 0 0 2.8157 8.4004 0.0406 H 0 0 0 0 0 0 -0.3322 5.0641 0.3284 H 0 0 0 0 0 0 -2.2639 3.6584 0.7874 H 0 0 0 0 0 0 -2.0571 1.1818 0.8960 H 0 0 0 0 0 0 0.1670 0.0971 0.5193 H 0 0 0 0 0 0 2.7712 0.6623 -0.0911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 M END > ZINC04131200 > 3.42797 > 8.55465e-05 > 1 > ZINC04131200-1891 $$$$ ZINC04138271 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.4196 6.2760 9.2586 C 0 0 0 0 0 0 0.9281 5.9878 7.8863 C 0 0 0 0 0 0 0.4155 5.1555 6.9246 C 0 0 0 0 0 0 1.2859 5.2428 5.7849 C 0 0 0 0 0 0 1.3105 4.6480 4.5025 C 0 0 0 0 0 0 2.3310 4.9470 3.5720 C 0 0 0 0 0 0 3.3557 5.8525 3.9187 C 0 0 0 0 0 0 3.3574 6.4598 5.1883 C 0 0 0 0 0 0 2.3338 6.1544 6.1016 C 0 0 0 0 0 0 2.0758 6.5824 7.3878 N 0 0 0 0 0 0 2.6350 7.2395 7.9100 H 0 0 0 0 0 0 2.3257 4.2869 2.2064 C 0 0 0 0 0 0 1.0064 4.3460 1.5871 N 0 0 2 0 0 0 0.8470 3.8822 -0.0513 S 0 0 0 0 0 0 1.9826 4.4629 -0.7817 O 0 0 0 0 0 0 -0.5381 4.1761 -0.4400 O 0 0 0 0 0 0 1.0598 2.1053 0.0223 C 0 0 0 0 0 0 0.2640 1.3521 0.9054 C 0 0 0 0 0 0 0.4389 -0.0451 0.9854 C 0 0 0 0 0 0 1.4109 -0.6977 0.1877 C 0 0 0 0 0 0 2.2060 0.0778 -0.6920 C 0 0 0 0 0 0 2.0343 1.4755 -0.7746 C 0 0 0 0 0 0 1.5937 -2.1622 0.2732 N 0 3 0 0 0 0 0.8822 -2.7890 1.0513 O 0 0 0 0 0 0 2.4502 -2.6801 -0.4358 O 0 5 0 0 0 0 0.1885 7.3352 9.3750 H 0 0 0 0 0 0 -0.4913 5.7126 9.4637 H 0 0 0 0 0 0 1.1568 6.0023 10.0138 H 0 0 0 0 0 0 -0.4727 4.5452 6.9956 H 0 0 0 0 0 0 0.5293 3.9520 4.2367 H 0 0 0 0 0 0 4.1416 6.0869 3.2139 H 0 0 0 0 0 0 4.1387 7.1546 5.4558 H 0 0 0 0 0 0 2.6410 3.2472 2.3013 H 0 0 0 0 0 0 3.0491 4.7824 1.5560 H 0 0 0 0 0 0 0.5556 5.2451 1.7472 H 0 0 0 0 0 0 -0.4757 1.8551 1.5120 H 0 0 0 0 0 0 -0.1778 -0.6182 1.6634 H 0 0 0 0 0 0 2.9537 -0.4010 -1.3087 H 0 0 0 0 0 0 2.6422 2.0664 -1.4452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04138271 > -10.393 > 6.34353e-05 > 1 > 13_R_14_12_35 > 13_R_14_12_35 > ZINC04138271-1892 $$$$ ZINC04140357 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.1588 -4.9223 -3.8277 C 0 0 0 0 0 0 1.0521 -4.7158 -2.9147 C 0 0 0 0 0 0 0.8935 -3.4914 -2.2222 O 0 0 0 0 0 0 1.7565 -3.1582 -1.2456 C 0 0 0 0 0 0 2.7327 -3.8442 -0.9356 O 0 0 0 0 0 0 1.4298 -1.8596 -0.5910 C 0 0 0 0 0 0 0.1580 -1.4404 -0.3381 C 0 0 0 0 0 0 -0.0772 -0.2397 0.2968 O 0 0 0 0 0 0 0.9490 0.5076 0.8156 C 0 0 0 0 0 0 2.2433 0.1918 0.5998 C 0 0 0 0 0 0 2.6504 -1.0049 -0.2421 C 0 0 2 0 0 0 3.2887 -1.6125 0.4020 H 0 0 0 0 0 0 3.4647 -0.5886 -1.4685 C 0 0 0 0 0 0 4.7926 -1.0266 -1.6374 C 0 0 0 0 0 0 5.4944 -0.6216 -2.7842 C 0 0 0 0 0 0 4.8422 0.2008 -3.7178 C 0 0 0 0 0 0 3.5713 0.6192 -3.5681 N 0 0 0 0 0 0 2.9014 0.2305 -2.4683 C 0 0 0 0 0 0 3.3028 0.9386 1.2025 C 0 0 0 0 0 0 4.1378 1.5503 1.7232 N 0 0 0 0 0 0 0.4846 1.5724 1.5641 N 0 0 0 0 0 0 -1.0482 -2.1927 -0.5427 C 0 0 0 0 0 0 -2.1054 -1.6684 -1.2377 C 0 0 0 0 0 0 -3.2053 -2.5754 -1.3049 C 0 0 0 0 0 0 -2.9660 -3.7574 -0.6483 C 0 0 0 0 0 0 -1.3805 -3.7883 0.0801 S 0 0 0 0 0 0 -1.0826 -4.9478 -3.2488 H 0 0 0 0 0 0 -0.2414 -4.1151 -4.5557 H 0 0 0 0 0 0 -0.0777 -5.8615 -4.3746 H 0 0 0 0 0 0 1.9736 -4.6939 -3.4979 H 0 0 0 0 0 0 1.1290 -5.5405 -2.2043 H 0 0 0 0 0 0 5.2671 -1.6634 -0.9047 H 0 0 0 0 0 0 6.5145 -0.9352 -2.9486 H 0 0 0 0 0 0 5.3541 0.5293 -4.6103 H 0 0 0 0 0 0 1.8838 0.5829 -2.3821 H 0 0 0 0 0 0 -0.5070 1.7304 1.6836 H 0 0 0 0 0 0 1.0916 2.2381 2.0258 H 0 0 0 0 0 0 -2.1246 -0.6893 -1.6945 H 0 0 0 0 0 0 -4.1216 -2.3294 -1.8224 H 0 0 0 0 0 0 -3.6233 -4.6083 -0.5392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 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 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 18 35 1 0 0 0 19 20 3 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC04140357 > 11_S_6_10_13_12 > 21.8427 > 0.000103039 > 1 > 11_S_6_10_13_12 > 11_S_6_10_13_12 > ZINC04140357-1893 $$$$ ZINC04140358 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 2.2126 3.4218 -2.5587 C 0 0 0 0 0 0 0.7539 2.9790 -2.4211 C 0 0 0 0 0 0 0.6983 1.8265 -1.5989 O 0 0 0 0 0 0 -0.4787 1.1931 -1.4229 C 0 0 0 0 0 0 -1.5332 1.5816 -1.9283 O 0 0 0 0 0 0 -0.3341 -0.0530 -0.6114 C 0 0 0 0 0 0 -1.3417 -0.5238 0.1744 C 0 0 0 0 0 0 -1.1898 -1.6765 0.9143 O 0 0 0 0 0 0 -0.0031 -2.3616 0.9419 C 0 0 0 0 0 0 1.0504 -1.9993 0.1813 C 0 0 0 0 0 0 0.9969 -0.8049 -0.7556 C 0 0 1 0 0 0 1.7743 -0.1322 -0.3903 H 0 0 0 0 0 0 1.3464 -1.1901 -2.1951 C 0 0 0 0 0 0 2.5430 -0.7487 -2.7926 C 0 0 0 0 0 0 2.8149 -1.1265 -4.1171 C 0 0 0 0 0 0 1.8826 -1.9324 -4.7918 C 0 0 0 0 0 0 0.7362 -2.3582 -4.2294 N 0 0 0 0 0 0 0.4759 -1.9919 -2.9616 C 0 0 0 0 0 0 2.2995 -2.6895 0.2652 C 0 0 0 0 0 0 3.3103 -3.2457 0.3723 N 0 0 0 0 0 0 -0.0413 -3.4216 1.8279 N 0 0 0 0 0 0 -2.5910 0.1309 0.4401 C 0 0 0 0 0 0 -3.7863 -0.5095 0.2481 C 0 0 0 0 0 0 -4.8972 0.3097 0.6111 C 0 0 0 0 0 0 -4.5213 1.5421 1.0860 C 0 0 0 0 0 0 -2.7865 1.7311 1.1060 S 0 0 0 0 0 0 2.6434 3.6606 -1.5862 H 0 0 0 0 0 0 2.8177 2.6371 -3.0133 H 0 0 0 0 0 0 2.2896 4.3095 -3.1864 H 0 0 0 0 0 0 0.3368 2.7561 -3.4046 H 0 0 0 0 0 0 0.1527 3.7760 -1.9812 H 0 0 0 0 0 0 3.2419 -0.1294 -2.2492 H 0 0 0 0 0 0 3.7220 -0.8100 -4.6098 H 0 0 0 0 0 0 2.0622 -2.2427 -5.8105 H 0 0 0 0 0 0 -0.4534 -2.3505 -2.5434 H 0 0 0 0 0 0 -0.8784 -3.6242 2.3580 H 0 0 0 0 0 0 0.7330 -4.0568 1.9751 H 0 0 0 0 0 0 -3.8995 -1.5127 -0.1366 H 0 0 0 0 0 0 -5.9181 -0.0308 0.5135 H 0 0 0 0 0 0 -5.1527 2.3503 1.4256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 19 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 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 18 35 1 0 0 0 19 20 3 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 M END > ZINC04140358 > 11_R_6_10_13_12 > 24.2837 > 7.3217e-05 > 1 > 11_R_6_10_13_12 > 11_R_6_10_13_12 > ZINC04140358-1894 $$$$ ZINC04143893 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.0242 2.9886 -0.1415 C 0 0 0 0 0 0 -4.8700 3.1440 0.5231 C 0 0 0 0 0 0 -3.5528 2.5434 0.0878 C 0 0 0 0 0 0 -2.5631 3.5682 -0.1937 N 0 0 0 0 0 0 -1.1984 3.3611 -0.1332 C 0 0 0 0 0 0 -0.6099 2.2917 0.2681 N 0 0 0 0 0 0 0.7653 2.4505 0.1850 C 0 0 0 0 0 0 1.5917 1.5996 0.5094 O 0 0 0 0 0 0 1.2375 3.8242 -0.3430 C 0 0 1 0 0 0 1.7535 3.6745 -1.2927 H 0 0 0 0 0 0 -0.2553 4.7643 -0.6753 S 0 0 0 0 0 0 2.1357 4.5527 0.6807 C 0 0 0 0 0 0 3.6018 4.1379 0.5610 C 0 0 0 0 0 0 4.1880 4.3086 -0.5049 O 0 0 0 0 0 0 4.1685 3.6244 1.6655 N 0 0 0 0 0 0 5.5023 3.1555 1.8632 C 0 0 0 0 0 0 6.2413 2.6069 0.7842 C 0 0 0 0 0 0 7.5521 2.1338 0.9686 C 0 0 0 0 0 0 8.1455 2.1918 2.2391 C 0 0 0 0 0 0 7.4191 2.7147 3.3236 C 0 0 0 0 0 0 6.0954 3.1924 3.1638 C 0 0 0 0 0 0 5.3918 3.7178 4.3605 N 0 3 0 0 0 0 6.0737 4.1058 5.3037 O 0 0 0 0 0 0 4.1629 3.7316 4.3735 O 0 5 0 0 0 0 -6.0748 2.4106 -1.0531 H 0 0 0 0 0 0 -6.9387 3.4374 0.2186 H 0 0 0 0 0 0 -4.8562 3.7250 1.4353 H 0 0 0 0 0 0 -3.6926 1.9267 -0.8013 H 0 0 0 0 0 0 -3.1960 1.8827 0.8803 H 0 0 0 0 0 0 -2.9370 4.4138 -0.5986 H 0 0 0 0 0 0 2.0983 5.6273 0.5007 H 0 0 0 0 0 0 1.7681 4.4026 1.6971 H 0 0 0 0 0 0 3.5943 3.6375 2.5000 H 0 0 0 0 0 0 5.8137 2.5335 -0.2052 H 0 0 0 0 0 0 8.0996 1.7252 0.1311 H 0 0 0 0 0 0 9.1539 1.8301 2.3836 H 0 0 0 0 0 0 7.8859 2.7433 4.2978 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 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 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04143893 > 9_S_11_7_12_10 > 2.22504 > 7.70935e-05 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04143893-1895 $$$$ ZINC04149018 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.6300 4.9848 4.5498 C 0 0 0 0 0 0 4.4086 5.2877 3.2858 C 0 0 0 0 0 0 5.8138 5.3771 3.3229 C 0 0 0 0 0 0 6.5328 5.6583 2.1446 C 0 0 0 0 0 0 5.8417 5.8547 0.9315 C 0 0 0 0 0 0 4.4345 5.7732 0.8824 C 0 0 0 0 0 0 3.7244 5.4869 2.0703 C 0 0 0 0 0 0 3.8321 5.9686 -0.3096 N 0 0 0 0 0 0 2.4109 5.9142 -0.6910 C 0 0 2 0 0 0 1.4804 6.9653 -0.0249 C 0 0 0 0 0 0 0.3280 6.4658 0.8553 C 0 0 0 0 0 0 -0.4215 7.2690 1.4167 O 0 0 0 0 0 0 0.1468 4.9930 1.0266 C 0 0 0 0 0 0 -0.8035 4.5343 1.9713 C 0 0 0 0 0 0 -1.0193 3.1578 2.1689 C 0 0 0 0 0 0 -0.2901 2.2195 1.4189 C 0 0 0 0 0 0 0.6561 2.6608 0.4762 C 0 0 0 0 0 0 0.8895 4.0423 0.2815 C 0 0 0 0 0 0 1.8832 4.4666 -0.7349 C 0 0 0 0 0 0 2.3293 3.6866 -1.5762 O 0 0 0 0 0 0 1.6559 8.2267 -0.1987 N 0 0 0 0 0 0 2.7373 8.7730 -1.0064 C 0 0 0 0 0 0 2.5315 10.2860 -1.1584 C 0 0 0 0 0 0 2.3019 10.8053 0.1302 O 0 0 0 0 0 0 8.0441 5.7589 2.1835 C 0 0 0 0 0 0 3.2867 5.9113 5.0109 H 0 0 0 0 0 0 2.7586 4.3668 4.3301 H 0 0 0 0 0 0 4.2467 4.4497 5.2725 H 0 0 0 0 0 0 6.3402 5.2314 4.2557 H 0 0 0 0 0 0 6.4055 6.0762 0.0372 H 0 0 0 0 0 0 2.6522 5.4075 2.0790 H 0 0 0 0 0 0 4.4526 5.8923 -1.1020 H 0 0 0 0 0 0 -1.3800 5.2412 2.5535 H 0 0 0 0 0 0 -1.7490 2.8231 2.8926 H 0 0 0 0 0 0 -0.4576 1.1616 1.5638 H 0 0 0 0 0 0 1.2089 1.9287 -0.0974 H 0 0 0 0 0 0 2.4226 6.1992 -1.7419 H 0 0 0 0 0 0 3.6992 8.6031 -0.5186 H 0 0 0 0 0 0 2.7838 8.3201 -1.9979 H 0 0 0 0 0 0 3.3969 10.7676 -1.6153 H 0 0 0 0 0 0 1.6644 10.4938 -1.7871 H 0 0 0 0 0 0 1.7754 10.1387 0.5621 H 0 0 0 0 0 0 8.3477 6.7926 2.3509 H 0 0 0 0 0 0 8.4560 5.1463 2.9861 H 0 0 0 0 0 0 8.4818 5.4191 1.2445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04149018 > 9_R_8_19_10_37 > 64.9707 > 0.000106928 > 1 > 9_R_8_19_10_37 > 9_R_8_19_10_37 > ZINC04149018-1896 $$$$ ZINC04149018 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.3542 6.1722 4.5286 C 0 0 0 0 0 0 4.8336 6.1773 3.0917 C 0 0 0 0 0 0 6.1618 6.5361 2.7887 C 0 0 0 0 0 0 6.6029 6.5404 1.4507 C 0 0 0 0 0 0 5.7108 6.1889 0.4170 C 0 0 0 0 0 0 4.3779 5.8304 0.7068 C 0 0 0 0 0 0 3.9466 5.8283 2.0533 C 0 0 0 0 0 0 3.5633 5.5188 -0.3253 N 0 0 0 0 0 0 2.1177 5.2045 -0.3396 C 0 0 2 0 0 0 1.1750 6.3746 0.0366 C 0 0 0 0 0 0 -0.3207 6.0087 0.1556 C 0 0 0 0 0 0 -1.1973 6.8762 0.1411 O 0 0 0 0 0 0 -0.6732 4.5603 0.2924 C 0 0 0 0 0 0 -2.0409 4.1946 0.3356 C 0 0 0 0 0 0 -2.4240 2.8516 0.5110 C 0 0 0 0 0 0 -1.4436 1.8548 0.6553 C 0 0 0 0 0 0 -0.0810 2.2017 0.6128 C 0 0 0 0 0 0 0.3124 3.5454 0.4149 C 0 0 0 0 0 0 1.7576 3.8786 0.3753 C 0 0 0 0 0 0 2.6136 3.1062 0.8075 O 0 0 0 0 0 0 1.7224 7.5324 0.1567 N 0 0 0 0 0 0 0.9653 8.7280 0.5016 C 0 0 0 0 0 0 1.9453 9.8772 0.7779 C 0 0 0 0 0 0 2.8912 9.8746 -0.2660 O 0 0 0 0 0 0 8.0293 6.9309 1.1219 C 0 0 0 0 0 0 3.8234 7.0980 4.7510 H 0 0 0 0 0 0 3.6781 5.3352 4.7058 H 0 0 0 0 0 0 5.1905 6.0802 5.2221 H 0 0 0 0 0 0 6.8424 6.8098 3.5824 H 0 0 0 0 0 0 6.0602 6.2008 -0.6047 H 0 0 0 0 0 0 2.9333 5.5641 2.3078 H 0 0 0 0 0 0 3.9607 5.6739 -1.2369 H 0 0 0 0 0 0 -2.8119 4.9482 0.2443 H 0 0 0 0 0 0 -3.4717 2.5881 0.5452 H 0 0 0 0 0 0 -1.7355 0.8242 0.8001 H 0 0 0 0 0 0 0.6661 1.4271 0.7262 H 0 0 0 0 0 0 1.9108 5.0183 -1.3934 H 0 0 0 0 0 0 0.3083 9.0115 -0.3238 H 0 0 0 0 0 0 0.3379 8.5758 1.3825 H 0 0 0 0 0 0 1.4357 10.8398 0.8358 H 0 0 0 0 0 0 2.4633 9.7161 1.7246 H 0 0 0 0 0 0 3.0451 8.9474 -0.4243 H 0 0 0 0 0 0 8.0814 7.9928 0.8802 H 0 0 0 0 0 0 8.6927 6.7375 1.9653 H 0 0 0 0 0 0 8.3997 6.3644 0.2671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 19 1 0 0 0 9 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC04149018 > 9_R_8_19_10_37 > 62.5194 > 7.374e-05 > 1 > 9_R_8_19_10_37 > 9_R_8_19_10_37 > ZINC04149018-1897 $$$$ ZINC04164300 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0506 5.9288 -2.6466 C 0 0 0 0 0 0 1.6058 5.4854 -1.3277 N 0 0 0 0 0 0 1.2288 6.4036 -0.3999 C 0 0 0 0 0 0 1.2316 7.6187 -0.6011 O 0 0 0 0 0 0 0.8057 5.8313 0.9248 C 0 0 0 0 0 0 0.4211 6.6792 1.9873 C 0 0 0 0 0 0 0.0444 6.1332 3.2291 C 0 0 0 0 0 0 0.0567 4.7384 3.4151 C 0 0 0 0 0 0 0.4387 3.8880 2.3592 C 0 0 0 0 0 0 0.8061 4.4261 1.1032 C 0 0 0 0 0 0 1.2120 3.5670 -0.0356 C 0 0 0 0 0 0 1.5929 4.1126 -1.1471 N 0 0 0 0 0 0 1.2290 2.0959 -0.0008 C 0 0 0 0 0 0 2.4357 1.4143 -0.2294 C 0 0 0 0 0 0 2.4384 0.0088 -0.1994 C 0 0 0 0 0 0 1.2502 -0.7226 0.0494 C 0 0 0 0 0 0 0.0234 -0.0175 0.2714 C 0 0 0 0 0 0 0.0332 1.3974 0.2405 C 0 0 0 0 0 0 -1.2682 -0.6899 0.5511 N 0 3 0 0 0 0 -2.1026 -0.0670 1.2029 O 0 0 0 0 0 0 -1.4684 -1.8190 0.1132 O 0 5 0 0 0 0 1.3179 -2.0715 0.0806 N 0 0 0 0 0 0 2.4291 -2.9392 -0.2694 C 0 0 0 0 0 0 2.0263 -4.3975 -0.0281 C 0 0 0 0 0 0 0.8436 -4.6542 -0.7621 O 0 0 0 0 0 0 2.9160 6.5870 -2.5565 H 0 0 0 0 0 0 2.3330 5.0929 -3.2879 H 0 0 0 0 0 0 1.2568 6.4824 -3.1502 H 0 0 0 0 0 0 0.4188 7.7517 1.8486 H 0 0 0 0 0 0 -0.2484 6.7861 4.0392 H 0 0 0 0 0 0 -0.2261 4.3199 4.3704 H 0 0 0 0 0 0 0.4478 2.8221 2.5315 H 0 0 0 0 0 0 3.3497 1.9573 -0.4255 H 0 0 0 0 0 0 3.3753 -0.4980 -0.3732 H 0 0 0 0 0 0 -0.8856 1.9443 0.3989 H 0 0 0 0 0 0 0.4357 -2.5780 -0.0147 H 0 0 0 0 0 0 2.6926 -2.7885 -1.3177 H 0 0 0 0 0 0 3.3059 -2.6923 0.3307 H 0 0 0 0 0 0 2.8198 -5.0739 -0.3496 H 0 0 0 0 0 0 1.8493 -4.5800 1.0333 H 0 0 0 0 0 0 0.5599 -5.5397 -0.5903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04164300 > 58.9437 > 7.61905e-05 > 1 > ZINC04164300-1898 $$$$ ZINC04164369 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -1.1484 2.6726 -0.5974 C 0 0 0 0 0 0 -0.1328 1.7579 0.0912 C 0 0 1 0 0 0 -0.0757 0.8084 -0.4449 H 0 0 0 0 0 0 1.2645 2.3890 0.1688 C 0 0 0 0 0 0 2.1388 1.5189 0.9343 N 0 0 0 0 0 0 3.4551 1.6446 1.2084 C 0 0 0 0 0 0 4.2023 2.6033 0.4798 C 0 0 0 0 0 0 5.5735 2.7954 0.7210 C 0 0 0 0 0 0 6.2016 2.0226 1.7107 C 0 0 0 0 0 0 5.4879 1.0596 2.4458 C 0 0 0 0 0 0 4.1070 0.8534 2.2105 C 0 0 0 0 0 0 3.4130 -0.1708 3.0325 N 0 3 0 0 0 0 3.9299 -0.4916 4.0996 O 0 0 0 0 0 0 2.3697 -0.6732 2.6241 O 0 5 0 0 0 0 7.6381 2.2076 1.9685 C 0 0 0 0 0 0 8.2486 3.4794 2.4250 C 0 0 0 0 0 0 7.4724 4.6283 2.7063 C 0 0 0 0 0 0 8.0907 5.8183 3.1371 C 0 0 0 0 0 0 9.4880 5.8702 3.2965 C 0 0 0 0 0 0 10.2678 4.7283 3.0318 C 0 0 0 0 0 0 9.6530 3.5315 2.6010 C 0 0 0 0 0 0 10.4724 2.2985 2.3366 C 0 0 0 0 0 0 11.6978 2.3055 2.4601 O 0 0 0 0 0 0 9.7584 1.2034 1.9663 N 0 0 0 0 0 0 8.3862 1.1663 1.7837 N 0 0 0 0 0 0 10.4486 -0.0576 1.7064 C 0 0 0 0 0 0 -0.5638 1.5081 1.4152 O 0 0 0 0 0 0 -1.2483 3.6217 -0.0692 H 0 0 0 0 0 0 -0.8413 2.8938 -1.6200 H 0 0 0 0 0 0 -2.1345 2.2102 -0.6438 H 0 0 0 0 0 0 1.6604 2.5332 -0.8373 H 0 0 0 0 0 0 1.2176 3.3674 0.6499 H 0 0 0 0 0 0 1.5916 0.8901 1.5226 H 0 0 0 0 0 0 3.7338 3.2071 -0.2822 H 0 0 0 0 0 0 6.1295 3.5248 0.1489 H 0 0 0 0 0 0 6.0021 0.4722 3.1935 H 0 0 0 0 0 0 6.3977 4.6110 2.6013 H 0 0 0 0 0 0 7.4918 6.6924 3.3490 H 0 0 0 0 0 0 9.9628 6.7827 3.6284 H 0 0 0 0 0 0 11.3404 4.7670 3.1640 H 0 0 0 0 0 0 10.9987 -0.3812 2.5912 H 0 0 0 0 0 0 9.7573 -0.8561 1.4336 H 0 0 0 0 0 0 11.1622 0.0599 0.8897 H 0 0 0 0 0 0 -1.3539 0.9897 1.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 25 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 44 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC04164369 > 2_S_27_4_1_3 > 51.2067 > 6.47688e-05 > 1 > 2_S_27_4_1_3 > 2_S_27_4_1_3 > ZINC04164369-1899 $$$$ ZINC04176046 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.9732 5.7090 -2.2062 C 0 0 0 0 0 0 2.2220 6.0164 -1.3605 C 0 0 0 0 0 0 2.4491 7.5349 -1.2707 C 0 0 0 0 0 0 2.1658 5.3779 0.0465 C 0 0 0 0 0 0 2.3197 3.8647 0.0379 C 0 0 0 0 0 0 1.1888 3.1596 0.0280 N 0 0 0 0 0 0 1.2352 1.7990 -0.0194 C 0 0 0 0 0 0 2.5035 1.1632 -0.0622 C 0 0 0 0 0 0 3.6115 2.0520 -0.0531 C 0 0 0 0 0 0 3.5696 3.4122 -0.0023 N 0 0 0 0 0 0 4.7249 1.2255 -0.1089 N 0 0 0 0 0 0 4.2482 -0.0395 -0.1280 C 0 0 0 0 0 0 2.9288 -0.1623 -0.1102 N 0 0 0 0 0 0 5.0899 -1.0995 -0.1490 O 0 0 0 0 0 0 6.1078 1.5321 -0.1204 C 0 0 0 0 0 0 6.6436 2.3641 0.8867 C 0 0 0 0 0 0 8.0121 2.6969 0.8793 C 0 0 0 0 0 0 8.8523 2.2050 -0.1381 C 0 0 0 0 0 0 8.3219 1.3834 -1.1513 C 0 0 0 0 0 0 6.9532 1.0510 -1.1461 C 0 0 0 0 0 0 -0.0779 1.0618 -0.0268 C 0 0 0 0 0 0 -0.1940 -0.1582 -0.0516 O 0 0 0 0 0 0 -1.1339 1.8659 -0.0053 N 0 0 0 0 0 0 1.0467 6.1605 -3.1961 H 0 0 0 0 0 0 0.8454 4.6359 -2.3512 H 0 0 0 0 0 0 0.0676 6.0898 -1.7330 H 0 0 0 0 0 0 3.0885 5.5965 -1.8745 H 0 0 0 0 0 0 3.3677 7.7656 -0.7299 H 0 0 0 0 0 0 2.5372 7.9797 -2.2626 H 0 0 0 0 0 0 1.6260 8.0314 -0.7558 H 0 0 0 0 0 0 1.2375 5.6506 0.5501 H 0 0 0 0 0 0 2.9670 5.7841 0.6658 H 0 0 0 0 0 0 4.5367 -1.8650 -0.1171 H 0 0 0 0 0 0 6.0051 2.7554 1.6656 H 0 0 0 0 0 0 8.4155 3.3332 1.6534 H 0 0 0 0 0 0 9.9022 2.4608 -0.1434 H 0 0 0 0 0 0 8.9641 1.0078 -1.9345 H 0 0 0 0 0 0 6.5568 0.4217 -1.9297 H 0 0 0 0 0 0 -2.0693 1.5028 -0.0073 H 0 0 0 0 0 0 -0.8907 2.8491 0.0160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04176046 > -57.6562 > 7.85148e-05 > 1 > ZINC04176046-1900 $$$$ ZINC04177054 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.7085 -2.2202 -2.5423 C 0 0 0 0 0 0 -2.6112 -1.3072 -1.3262 C 0 0 0 0 0 0 -2.5371 0.0592 -1.3411 C 0 0 0 0 0 0 -2.4605 0.8389 -0.0077 C 0 0 1 0 0 0 -3.3605 1.4502 0.0526 H 0 0 0 0 0 0 -2.5371 -0.0617 1.1325 N 0 0 0 0 0 0 -2.6191 -1.3872 1.1073 C 0 0 0 0 0 0 -2.6927 -1.9483 2.3014 N 0 0 0 0 0 0 -2.6543 -0.8189 3.0746 C 0 0 0 0 0 0 -2.5835 0.3438 2.4233 N 0 0 0 0 0 0 -2.7654 -0.8602 4.5596 C 0 0 0 0 0 0 -4.2272 -0.8093 5.0233 C 0 0 0 0 0 0 -4.3615 -0.8528 6.5488 C 0 0 0 0 0 0 -5.7294 -0.8011 6.8915 O 0 0 0 0 0 0 -2.6303 -2.0148 -0.1251 N 0 0 0 0 0 0 -1.2278 1.7367 0.1118 C 0 0 0 0 0 0 0.0623 1.1669 0.2025 C 0 0 0 0 0 0 1.1976 1.9922 0.3193 C 0 0 0 0 0 0 1.0505 3.3924 0.3424 C 0 0 0 0 0 0 -0.2320 3.9657 0.2420 C 0 0 0 0 0 0 -1.3672 3.1416 0.1240 C 0 0 0 0 0 0 -2.5919 3.7055 -0.0130 F 0 0 0 0 0 0 -2.5353 0.8048 -2.6143 C 0 0 0 0 0 0 -2.1861 0.3830 -3.7111 O 0 0 0 0 0 0 -2.9505 2.0672 -2.5330 N 0 0 0 0 0 0 -2.8458 -3.2664 -2.2675 H 0 0 0 0 0 0 -3.5515 -1.9333 -3.1725 H 0 0 0 0 0 0 -1.7992 -2.1547 -3.1417 H 0 0 0 0 0 0 -2.2867 -1.7703 4.9220 H 0 0 0 0 0 0 -2.2066 -0.0232 4.9798 H 0 0 0 0 0 0 -4.6945 0.0990 4.6399 H 0 0 0 0 0 0 -4.7731 -1.6452 4.5830 H 0 0 0 0 0 0 -3.9224 -1.7681 6.9489 H 0 0 0 0 0 0 -3.8416 -0.0095 7.0062 H 0 0 0 0 0 0 -5.8170 -0.8287 7.8333 H 0 0 0 0 0 0 -2.7012 -3.0210 -0.1179 H 0 0 0 0 0 0 0.1817 0.0928 0.1862 H 0 0 0 0 0 0 2.1812 1.5498 0.3916 H 0 0 0 0 0 0 1.9206 4.0265 0.4317 H 0 0 0 0 0 0 -0.3485 5.0392 0.2489 H 0 0 0 0 0 0 -3.1935 2.4997 -1.6541 H 0 0 0 0 0 0 -2.9521 2.6006 -3.3874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 15 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 4 6 1 0 0 0 4 16 1 0 0 0 6 10 1 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 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04177054 > 4_R_6_16_3_5 > -5.07743 > 0.000133473 > 1 > 4_R_6_16_3_5 > 4_R_6_16_3_5 > ZINC04177054-1901 $$$$ ZINC04184177 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -9.6729 -0.9989 0.5066 C 0 0 0 0 0 0 -9.8186 0.3904 0.3551 C 0 0 0 0 0 0 -8.6829 1.2212 0.3771 C 0 0 0 0 0 0 -7.3869 0.6752 0.5470 C 0 0 0 0 0 0 -7.2425 -0.7265 0.6992 C 0 0 0 0 0 0 -8.3914 -1.5536 0.6790 C 0 0 0 0 0 0 -5.9063 -1.3484 0.8859 C 0 0 0 0 0 0 -5.7857 -2.5509 1.1253 O 0 0 0 0 0 0 -4.7210 -0.4516 0.7389 C 0 0 0 0 0 0 -3.4498 -1.0627 0.7785 C 0 0 0 0 0 0 -2.2835 -0.3033 0.6344 C 0 0 0 0 0 0 -2.3490 1.0881 0.4286 C 0 0 0 0 0 0 -3.6277 1.7279 0.3968 C 0 0 0 0 0 0 -4.8325 0.9612 0.5649 C 0 0 0 0 0 0 -6.2108 1.5945 0.5776 C 0 0 0 0 0 0 -6.3907 2.8149 0.6173 O 0 0 0 0 0 0 -3.6756 3.0577 0.1795 N 0 0 0 0 0 0 -1.0417 1.8360 0.2833 C 0 0 0 0 0 0 -0.8414 2.9117 0.8483 O 0 0 0 0 0 0 -0.1430 1.2584 -0.5272 N 0 0 0 0 0 0 1.1768 1.7934 -0.8376 C 0 0 0 0 0 0 1.0972 2.7659 -2.0319 C 0 0 0 0 0 0 2.4888 3.2847 -2.4285 C 0 0 0 0 0 0 3.4547 2.1266 -2.7246 C 0 0 0 0 0 0 3.5398 1.1597 -1.5329 C 0 0 0 0 0 0 2.1491 0.6364 -1.1385 C 0 0 0 0 0 0 -10.5432 -1.6396 0.4922 H 0 0 0 0 0 0 -10.8014 0.8209 0.2243 H 0 0 0 0 0 0 -8.8148 2.2888 0.2625 H 0 0 0 0 0 0 -8.2947 -2.6248 0.7963 H 0 0 0 0 0 0 -3.3568 -2.1308 0.9261 H 0 0 0 0 0 0 -1.3270 -0.8031 0.6924 H 0 0 0 0 0 0 -2.8420 3.5930 0.4089 H 0 0 0 0 0 0 -4.5482 3.5432 0.3702 H 0 0 0 0 0 0 -0.4261 0.4063 -0.9829 H 0 0 0 0 0 0 1.5546 2.3373 0.0318 H 0 0 0 0 0 0 0.6388 2.2698 -2.8884 H 0 0 0 0 0 0 0.4519 3.6102 -1.7835 H 0 0 0 0 0 0 2.8906 3.9001 -1.6221 H 0 0 0 0 0 0 2.4080 3.9356 -3.2999 H 0 0 0 0 0 0 4.4456 2.5191 -2.9573 H 0 0 0 0 0 0 3.1213 1.5881 -3.6129 H 0 0 0 0 0 0 3.9937 1.6685 -0.6812 H 0 0 0 0 0 0 4.1967 0.3243 -1.7777 H 0 0 0 0 0 0 2.2389 -0.0135 -0.2668 H 0 0 0 0 0 0 1.7573 0.0189 -1.9480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 18 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 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M END > ZINC04184177 > 74.6928 > 8.47874e-05 > 1 > ZINC04184177-1902 $$$$ ZINC04188299 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.4355 10.3232 1.4992 C 0 0 0 0 0 0 -5.4553 9.6501 0.1153 C 0 0 0 0 0 0 -5.3335 8.1781 0.2105 N 0 0 0 0 0 0 -6.5183 7.3872 0.4320 C 0 0 0 0 0 0 -7.7829 7.9856 0.6759 C 0 0 0 0 0 0 -8.9228 7.1978 0.9162 C 0 0 0 0 0 0 -8.8181 5.7984 0.9280 C 0 0 0 0 0 0 -7.5728 5.1917 0.6943 C 0 0 0 0 0 0 -6.4223 5.9745 0.4326 C 0 0 0 0 0 0 -5.0968 5.3725 0.1894 C 0 0 0 0 0 0 -4.0005 6.1665 0.0670 C 0 0 0 0 0 0 -4.0806 7.6340 0.1282 C 0 0 0 0 0 0 -3.0781 8.3561 0.1204 O 0 0 0 0 0 0 -2.7174 5.5463 -0.1567 N 0 3 0 0 0 0 -2.1372 5.7591 -1.2174 O 0 0 0 0 0 0 -2.2827 4.7803 0.7020 O 0 5 0 0 0 0 -5.0423 3.9764 0.1036 N 0 0 0 0 0 0 -5.4868 3.2114 -0.9159 C 0 0 0 0 0 0 -5.2447 1.8248 -0.8664 C 0 0 0 0 0 0 -5.6833 0.9825 -1.9055 C 0 0 0 0 0 0 -6.3792 1.5177 -3.0152 C 0 0 0 0 0 0 -6.6066 2.9083 -3.0719 C 0 0 0 0 0 0 -6.1689 3.7488 -2.0309 C 0 0 0 0 0 0 -6.8328 0.7340 -4.1110 N 0 0 0 0 0 0 -7.0821 -0.5858 -4.1605 C 0 0 0 0 0 0 -6.9760 -1.3560 -3.2104 O 0 0 0 0 0 0 -7.5512 -1.1231 -5.5056 C 0 0 0 0 0 0 -6.2373 9.9608 2.1424 H 0 0 0 0 0 0 -4.4903 10.1377 2.0112 H 0 0 0 0 0 0 -5.5488 11.4035 1.4054 H 0 0 0 0 0 0 -4.6575 10.0781 -0.4955 H 0 0 0 0 0 0 -6.3530 9.9261 -0.4363 H 0 0 0 0 0 0 -7.9164 9.0555 0.7039 H 0 0 0 0 0 0 -9.8771 7.6692 1.1036 H 0 0 0 0 0 0 -9.6891 5.1890 1.1230 H 0 0 0 0 0 0 -7.5145 4.1134 0.7213 H 0 0 0 0 0 0 -4.2482 3.5606 0.5810 H 0 0 0 0 0 0 -4.7198 1.3882 -0.0291 H 0 0 0 0 0 0 -5.4669 -0.0729 -1.8326 H 0 0 0 0 0 0 -7.1262 3.3463 -3.9112 H 0 0 0 0 0 0 -6.3655 4.8077 -2.1046 H 0 0 0 0 0 0 -7.0402 1.2427 -4.9548 H 0 0 0 0 0 0 -6.8134 -0.9164 -6.2807 H 0 0 0 0 0 0 -7.6931 -2.2031 -5.4529 H 0 0 0 0 0 0 -8.5010 -0.6702 -5.7894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04188299 > 66.367 > 9.55632e-05 > 1 > ZINC04188299-1903 $$$$ ZINC04189180 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 4.4007 0.6582 -1.1272 C 0 0 0 0 0 0 3.1541 1.3307 -1.1187 O 0 0 0 0 0 0 2.5357 1.3202 0.1573 C 0 0 0 0 0 0 1.1874 2.0201 0.1003 C 0 0 0 0 0 0 -0.0214 1.4610 -0.1637 C 0 0 0 0 0 0 -1.3121 2.2775 -0.1331 C 0 0 1 0 0 0 -1.9226 1.8440 0.6523 H 0 0 0 0 0 0 -1.0397 3.6891 0.3586 C 0 0 0 0 0 0 0.2083 4.1365 0.6180 C 0 0 0 0 0 0 1.3157 3.3438 0.4553 O 0 0 0 0 0 0 0.5414 5.4000 1.0655 N 0 0 0 0 0 0 -2.1866 4.5171 0.5591 C 0 0 0 0 0 0 -3.0873 5.2178 0.7596 N 0 0 0 0 0 0 -2.0396 2.2898 -1.4859 C 0 0 0 0 0 0 -1.3861 2.9456 -2.5553 C 0 0 0 0 0 0 -1.9772 3.0313 -3.8262 C 0 0 0 0 0 0 -3.2381 2.4572 -4.0487 C 0 0 0 0 0 0 -3.9045 1.7872 -3.0045 C 0 0 0 0 0 0 -3.3134 1.6882 -1.7129 C 0 0 0 0 0 0 -4.0250 0.9835 -0.7083 C 0 0 0 0 0 0 -5.2831 0.4110 -0.9756 C 0 0 0 0 0 0 -5.8576 0.5280 -2.2522 C 0 0 0 0 0 0 -5.1664 1.2139 -3.2653 C 0 0 0 0 0 0 -0.1999 0.0211 -0.4860 C 0 0 0 0 0 0 -1.1474 -0.6466 -0.0689 O 0 0 0 0 0 0 0.7680 -0.4778 -1.2708 O 0 0 0 0 0 0 0.6852 -1.8228 -1.7062 C 0 0 0 0 0 0 5.1054 1.1217 -0.4356 H 0 0 0 0 0 0 4.2833 -0.3924 -0.8579 H 0 0 0 0 0 0 4.8328 0.7017 -2.1270 H 0 0 0 0 0 0 3.1714 1.8469 0.8709 H 0 0 0 0 0 0 2.4265 0.3037 0.5375 H 0 0 0 0 0 0 1.5089 5.6741 1.1690 H 0 0 0 0 0 0 -0.1368 6.1427 1.1809 H 0 0 0 0 0 0 -0.4138 3.3936 -2.4032 H 0 0 0 0 0 0 -1.4638 3.5394 -4.6295 H 0 0 0 0 0 0 -3.6892 2.5291 -5.0275 H 0 0 0 0 0 0 -3.6366 0.8409 0.2852 H 0 0 0 0 0 0 -5.8064 -0.1234 -0.1960 H 0 0 0 0 0 0 -6.8232 0.0885 -2.4555 H 0 0 0 0 0 0 -5.6102 1.2961 -4.2466 H 0 0 0 0 0 0 1.5405 -2.0615 -2.3379 H 0 0 0 0 0 0 0.6850 -2.5073 -0.8570 H 0 0 0 0 0 0 -0.2241 -1.9868 -2.2861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 3 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04189180 > 6_R_5_8_14_7 > 32.8034 > 7.10909e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC04189180-1904 $$$$ ZINC04192758 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.1262 1.0109 0.0260 C 0 0 0 0 0 0 -1.3412 1.7102 0.0623 C 0 0 0 0 0 0 -1.3613 3.1180 0.0718 C 0 0 0 0 0 0 -2.5581 3.8590 0.1071 C 0 0 0 0 0 0 -2.5330 5.2611 0.1147 C 0 0 0 0 0 0 -1.3006 5.9332 0.0869 C 0 0 0 0 0 0 -0.0718 5.2331 0.0514 C 0 0 0 0 0 0 -0.1238 3.8194 0.0441 C 0 0 0 0 0 0 1.1150 3.1373 0.0079 C 0 0 0 0 0 0 1.0836 1.7229 -0.0008 C 0 0 0 0 0 0 2.4228 3.8871 -0.0216 C 0 0 0 0 0 0 3.4735 3.2409 -0.0626 O 0 0 0 0 0 0 2.3962 5.2474 -0.0023 N 0 0 0 0 0 0 1.2434 5.9698 0.0210 C 0 0 0 0 0 0 1.2294 7.2039 0.0179 O 0 0 0 0 0 0 3.6847 5.9778 -0.0243 C 0 0 0 0 0 0 4.1528 6.2775 -1.4620 C 0 0 0 0 0 0 5.4863 7.0358 -1.4961 C 0 0 0 0 0 0 5.9513 7.3377 -2.9291 C 0 0 0 0 0 0 7.2904 8.0980 -2.9709 C 0 0 0 0 0 0 7.7532 8.4397 -4.3902 C 0 0 0 0 0 0 7.2199 7.9272 -5.3738 O 0 0 0 0 0 0 8.7603 9.3158 -4.4976 N 0 0 0 0 0 0 9.2519 9.6721 -5.7510 N 0 0 0 0 0 0 -0.1210 -0.0698 0.0183 H 0 0 0 0 0 0 -2.2696 1.1578 0.0824 H 0 0 0 0 0 0 -3.5089 3.3463 0.1282 H 0 0 0 0 0 0 -3.4570 5.8210 0.1413 H 0 0 0 0 0 0 -1.2973 7.0148 0.0924 H 0 0 0 0 0 0 2.0127 1.1698 -0.0293 H 0 0 0 0 0 0 3.6127 6.9108 0.5383 H 0 0 0 0 0 0 4.4596 5.4173 0.5025 H 0 0 0 0 0 0 4.2569 5.3438 -2.0175 H 0 0 0 0 0 0 3.3933 6.8641 -1.9817 H 0 0 0 0 0 0 5.3859 7.9697 -0.9412 H 0 0 0 0 0 0 6.2494 6.4495 -0.9819 H 0 0 0 0 0 0 6.0474 6.4028 -3.4842 H 0 0 0 0 0 0 5.1867 7.9201 -3.4462 H 0 0 0 0 0 0 7.2016 9.0236 -2.4014 H 0 0 0 0 0 0 8.0685 7.5019 -2.4932 H 0 0 0 0 0 0 9.1929 9.7151 -3.6772 H 0 0 0 0 0 0 9.0781 8.8873 -6.3806 H 0 0 0 0 0 0 8.7069 10.4551 -6.1077 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 14 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 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 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 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC04192758 > 22.1607 > 6.07093e-05 > 1 > ZINC04192758-1905 $$$$ ZINC04209900 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.3901 1.2913 0.0591 C 0 0 0 0 0 0 -1.1122 1.9981 0.0289 N 0 0 0 0 0 0 -1.1906 3.4556 -0.0308 C 0 0 0 0 0 0 0.1062 1.3218 0.0396 C 0 0 0 0 0 0 1.1948 2.0759 0.0543 N 0 0 0 0 0 0 2.3104 1.3582 0.0555 C 0 0 0 0 0 0 2.4211 0.0342 0.0578 N 0 0 0 0 0 0 1.2449 -0.5483 0.0502 C 0 0 0 0 0 0 0.0494 -0.0046 0.0370 N 0 0 0 0 0 0 1.2747 -1.9058 0.0556 N 0 0 0 0 0 0 3.6029 2.1361 0.0151 C 0 0 0 0 0 0 4.0783 2.4227 -1.7092 S 0 0 0 0 0 0 5.5686 3.3300 -1.5859 C 0 0 0 0 0 0 6.2213 3.7262 -2.7072 N 0 0 0 0 0 0 7.2584 4.3574 -2.1526 C 0 0 0 0 0 0 7.1908 4.3173 -0.8102 N 0 0 0 0 0 0 7.8546 4.7219 -0.1670 H 0 0 0 0 0 0 6.0866 3.6459 -0.4084 N 0 0 0 0 0 0 8.3267 5.0067 -2.9173 C 0 0 0 0 0 0 9.4035 5.6503 -2.2627 C 0 0 0 0 0 0 10.4247 6.2715 -3.0091 C 0 0 0 0 0 0 10.3801 6.2559 -4.4158 C 0 0 0 0 0 0 9.3135 5.6185 -5.0766 C 0 0 0 0 0 0 8.2927 4.9975 -4.3306 C 0 0 0 0 0 0 -2.4218 0.6121 0.9120 H 0 0 0 0 0 0 -3.2436 1.9639 0.1366 H 0 0 0 0 0 0 -2.5064 0.6953 -0.8467 H 0 0 0 0 0 0 -0.7503 3.8889 0.8678 H 0 0 0 0 0 0 -0.6284 3.8249 -0.8896 H 0 0 0 0 0 0 -2.2132 3.8210 -0.1194 H 0 0 0 0 0 0 0.4220 -2.3656 -0.2144 H 0 0 0 0 0 0 2.1500 -2.3268 -0.2051 H 0 0 0 0 0 0 3.4850 3.0916 0.5271 H 0 0 0 0 0 0 4.3925 1.5854 0.5272 H 0 0 0 0 0 0 9.4627 5.6769 -1.1857 H 0 0 0 0 0 0 11.2444 6.7612 -2.5031 H 0 0 0 0 0 0 11.1632 6.7322 -4.9886 H 0 0 0 0 0 0 9.2759 5.6044 -6.1565 H 0 0 0 0 0 0 7.4780 4.5107 -4.8486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 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 39 1 0 0 0 M END > ZINC04209900 > -231.427 > 0.000113761 > 1 > ZINC04209900-1906 $$$$ ZINC04225006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -5.4487 1.5504 0.5453 C 0 0 0 0 0 0 -3.9849 1.5800 0.1361 C 0 0 0 0 0 0 -3.3573 0.3772 -0.2547 C 0 0 0 0 0 0 -2.0012 0.3560 -0.6547 C 0 0 0 0 0 0 -1.2766 1.5683 -0.6546 C 0 0 0 0 0 0 -1.8932 2.7717 -0.2644 C 0 0 0 0 0 0 -3.2500 2.7901 0.1283 C 0 0 0 0 0 0 -3.8417 3.9360 0.5224 N 0 0 0 0 0 0 -3.7877 5.2334 0.0348 C 0 0 0 0 0 0 -4.5850 6.1243 0.7600 N 0 0 0 0 0 0 -5.1094 5.8225 1.5603 H 0 0 0 0 0 0 -4.6967 7.4345 0.4706 C 0 0 0 0 0 0 -5.4230 8.1938 1.1129 O 0 0 0 0 0 0 -3.8587 7.8750 -0.7140 C 0 0 0 0 0 0 -3.1326 7.0476 -1.3746 N 0 0 0 0 0 0 -3.0815 5.6197 -0.9910 N 0 0 0 0 0 0 -3.9064 9.3453 -1.0994 C 0 0 0 0 0 0 -2.9168 10.2032 -0.3263 C 0 0 0 0 0 0 -3.3395 10.9355 0.8022 C 0 0 0 0 0 0 -2.4231 11.7288 1.5196 C 0 0 0 0 0 0 -1.0663 11.8011 1.1164 C 0 0 0 0 0 0 -0.6539 11.0647 -0.0117 C 0 0 0 0 0 0 -1.5679 10.2710 -0.7305 C 0 0 0 0 0 0 -0.1042 12.5496 1.7583 O 0 0 0 0 0 0 -0.4925 13.3039 2.8967 C 0 0 0 0 0 0 -1.3550 -0.9090 -1.0630 N 0 3 0 0 0 0 -2.0294 -1.9342 -1.0484 O 0 0 0 0 0 0 -0.1738 -0.8770 -1.3927 O 0 5 0 0 0 0 -5.5566 1.7799 1.6055 H 0 0 0 0 0 0 -6.0239 2.2741 -0.0337 H 0 0 0 0 0 0 -5.8892 0.5680 0.3710 H 0 0 0 0 0 0 -3.9198 -0.5455 -0.2530 H 0 0 0 0 0 0 -0.2393 1.5802 -0.9569 H 0 0 0 0 0 0 -1.3123 3.6838 -0.2740 H 0 0 0 0 0 0 -4.5602 3.7162 1.1889 H 0 0 0 0 0 0 -3.6983 9.4387 -2.1656 H 0 0 0 0 0 0 -4.9177 9.7292 -0.9599 H 0 0 0 0 0 0 -4.3691 10.8859 1.1281 H 0 0 0 0 0 0 -2.7874 12.2712 2.3781 H 0 0 0 0 0 0 0.3783 11.1092 -0.3268 H 0 0 0 0 0 0 -1.2273 9.7089 -1.5888 H 0 0 0 0 0 0 0.3737 13.8386 3.2863 H 0 0 0 0 0 0 -1.2511 14.0457 2.6434 H 0 0 0 0 0 0 -0.8674 12.6594 3.6929 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04225006 > 30.8009 > 0.000131906 > 1 > ZINC04225006-1907 $$$$ ZINC04225006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7363 2.0006 -1.7736 C 0 0 0 0 0 0 -3.6272 2.0117 -0.7337 C 0 0 0 0 0 0 -2.5460 1.1137 -0.8652 C 0 0 0 0 0 0 -1.4920 1.0965 0.0777 C 0 0 0 0 0 0 -1.5398 1.9991 1.1643 C 0 0 0 0 0 0 -2.6143 2.8978 1.3044 C 0 0 0 0 0 0 -3.6592 2.9127 0.3559 C 0 0 0 0 0 0 -4.6878 3.7683 0.5007 N 0 0 0 0 0 0 -4.7863 5.1421 0.5062 C 0 0 0 0 0 0 -5.9429 5.7167 0.5768 N 0 0 0 0 0 0 -2.7173 5.3624 0.3370 H 0 0 0 0 0 0 -5.9787 7.1231 0.5761 C 0 0 0 0 0 0 -7.0325 7.7531 0.6384 O 0 0 0 0 0 0 -4.6689 7.8796 0.4929 C 0 0 0 0 0 0 -3.5552 7.2084 0.4184 N 0 0 0 0 0 0 -3.5926 5.8613 0.4199 N 0 0 0 0 0 0 -4.7080 9.3926 0.4958 C 0 0 0 0 0 0 -3.3461 10.0763 0.4516 C 0 0 0 0 0 0 -2.6777 10.4089 1.6479 C 0 0 0 0 0 0 -1.4194 11.0409 1.6083 C 0 0 0 0 0 0 -0.8108 11.3514 0.3667 C 0 0 0 0 0 0 -1.4875 11.0171 -0.8228 C 0 0 0 0 0 0 -2.7455 10.3860 -0.7859 C 0 0 0 0 0 0 0.4150 11.9661 0.2347 O 0 0 0 0 0 0 1.1097 12.3347 1.4169 C 0 0 0 0 0 0 -0.3644 0.1520 -0.0685 N 0 3 0 0 0 0 -0.3744 -0.6184 -1.0230 O 0 0 0 0 0 0 0.5294 0.1854 0.7711 O 0 5 0 0 0 0 -5.6744 1.6668 -1.3295 H 0 0 0 0 0 0 -4.8858 2.9987 -2.1878 H 0 0 0 0 0 0 -4.5014 1.3312 -2.6017 H 0 0 0 0 0 0 -2.5199 0.4263 -1.6991 H 0 0 0 0 0 0 -0.7495 1.9980 1.9018 H 0 0 0 0 0 0 -2.6354 3.5649 2.1557 H 0 0 0 0 0 0 -5.5852 3.3129 0.4164 H 0 0 0 0 0 0 -5.3023 9.7346 -0.3522 H 0 0 0 0 0 0 -5.2434 9.7333 1.3827 H 0 0 0 0 0 0 -3.1264 10.1775 2.6031 H 0 0 0 0 0 0 -0.9415 11.2768 2.5463 H 0 0 0 0 0 0 -1.0332 11.2496 -1.7747 H 0 0 0 0 0 0 -3.2439 10.1381 -1.7118 H 0 0 0 0 0 0 2.0498 12.8152 1.1465 H 0 0 0 0 0 0 0.5351 13.0463 2.0114 H 0 0 0 0 0 0 1.3489 11.4626 2.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04225006 > 31.5059 > 9.17464e-05 > 1 > ZINC04225006-1908 $$$$ ZINC04225006 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.7328 1.6401 1.4327 C 0 0 0 0 0 0 -3.7164 1.5471 0.3059 C 0 0 0 0 0 0 -3.5394 0.3160 -0.3616 C 0 0 0 0 0 0 -2.6080 0.1850 -1.4172 C 0 0 0 0 0 0 -1.8479 1.3146 -1.7932 C 0 0 0 0 0 0 -2.0172 2.5454 -1.1318 C 0 0 0 0 0 0 -2.9564 2.6754 -0.0856 C 0 0 0 0 0 0 -3.1147 3.8415 0.5691 N 0 0 0 0 0 0 -3.2143 5.1555 0.1877 C 0 0 0 0 0 0 -3.5528 5.9847 1.1704 N 0 0 0 0 0 0 -3.6559 9.0422 1.6064 H 0 0 0 0 0 0 -3.6637 7.2821 0.8251 C 0 0 0 0 0 0 -3.9904 8.1775 1.8024 O 0 0 0 0 0 0 -3.4347 7.6851 -0.5140 C 0 0 0 0 0 0 -3.0977 6.7683 -1.4526 N 0 0 0 0 0 0 -2.9851 5.4817 -1.0923 N 0 0 0 0 0 0 -3.5860 9.1212 -0.9975 C 0 0 0 0 0 0 -2.8563 10.1380 -0.1342 C 0 0 0 0 0 0 -3.5701 11.1672 0.5139 C 0 0 0 0 0 0 -2.8945 12.0927 1.3332 C 0 0 0 0 0 0 -1.4919 12.0023 1.5136 C 0 0 0 0 0 0 -0.7884 10.9733 0.8573 C 0 0 0 0 0 0 -1.4604 10.0472 0.0376 C 0 0 0 0 0 0 -0.7525 12.8608 2.2963 O 0 0 0 0 0 0 -1.4321 13.9121 2.9668 C 0 0 0 0 0 0 -2.4308 -1.1079 -2.1109 N 0 3 0 0 0 0 -3.1173 -2.0586 -1.7489 O 0 0 0 0 0 0 -1.6043 -1.1722 -3.0154 O 0 5 0 0 0 0 -4.2338 1.8498 2.3790 H 0 0 0 0 0 0 -5.4503 2.4371 1.2338 H 0 0 0 0 0 0 -5.2914 0.7107 1.5460 H 0 0 0 0 0 0 -4.1244 -0.5422 -0.0640 H 0 0 0 0 0 0 -1.1271 1.2411 -2.5945 H 0 0 0 0 0 0 -1.4155 3.3891 -1.4385 H 0 0 0 0 0 0 -3.4261 3.7412 1.5192 H 0 0 0 0 0 0 -3.2141 9.2087 -2.0197 H 0 0 0 0 0 0 -4.6505 9.3536 -1.0375 H 0 0 0 0 0 0 -4.6402 11.2579 0.3884 H 0 0 0 0 0 0 -3.4752 12.8664 1.8121 H 0 0 0 0 0 0 0.2818 10.8967 0.9862 H 0 0 0 0 0 0 -0.8975 9.2659 -0.4549 H 0 0 0 0 0 0 -0.7126 14.4984 3.5382 H 0 0 0 0 0 0 -1.9195 14.5859 2.2609 H 0 0 0 0 0 0 -2.1723 13.5248 3.6684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04225006 > -13.1065 > 0.000104655 > 1 > ZINC04225006-1909 $$$$ ZINC04225008 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.0894 2.2325 -0.1522 C 0 0 0 0 0 0 9.4095 1.0159 -0.7705 C 0 0 0 0 0 0 10.1109 0.1142 -1.2262 O 0 0 0 0 0 0 7.9184 0.9849 -0.7887 C 0 0 0 0 0 0 7.2580 -0.1453 -1.3207 C 0 0 0 0 0 0 5.8513 -0.2099 -1.3512 C 0 0 0 0 0 0 5.0773 0.8558 -0.8472 C 0 0 0 0 0 0 5.7327 1.9920 -0.3232 C 0 0 0 0 0 0 7.1393 2.0557 -0.2908 C 0 0 0 0 0 0 3.7324 0.7733 -0.9057 N 0 0 0 0 0 0 2.7265 1.1848 -0.0431 C 0 0 0 0 0 0 1.4453 0.8799 -0.5135 N 0 0 0 0 0 0 1.3088 0.4256 -1.3977 H 0 0 0 0 0 0 0.3129 1.1774 0.1511 C 0 0 0 0 0 0 -0.8028 0.8797 -0.2763 O 0 0 0 0 0 0 0.5441 1.8977 1.4652 C 0 0 0 0 0 0 1.7248 2.1704 1.8897 N 0 0 0 0 0 0 2.9145 1.7928 1.0955 N 0 0 0 0 0 0 -0.6813 2.2926 2.2745 C 0 0 0 0 0 0 -1.2428 3.6527 1.8899 C 0 0 0 0 0 0 -0.6772 4.8306 2.4195 C 0 0 0 0 0 0 -1.1941 6.0912 2.0624 C 0 0 0 0 0 0 -2.2885 6.1909 1.1673 C 0 0 0 0 0 0 -2.8458 5.0078 0.6431 C 0 0 0 0 0 0 -2.3307 3.7467 0.9983 C 0 0 0 0 0 0 -2.8559 7.3797 0.7637 O 0 0 0 0 0 0 -2.3128 8.5876 1.2753 C 0 0 0 0 0 0 9.7859 2.3491 0.8877 H 0 0 0 0 0 0 11.1721 2.1120 -0.1825 H 0 0 0 0 0 0 9.8283 3.1347 -0.7043 H 0 0 0 0 0 0 7.8344 -0.9753 -1.7063 H 0 0 0 0 0 0 5.3823 -1.0940 -1.7582 H 0 0 0 0 0 0 5.1618 2.8253 0.0627 H 0 0 0 0 0 0 7.5996 2.9402 0.1236 H 0 0 0 0 0 0 3.4749 0.1685 -1.6657 H 0 0 0 0 0 0 -1.4541 1.5301 2.1703 H 0 0 0 0 0 0 -0.4176 2.3042 3.3323 H 0 0 0 0 0 0 0.1629 4.7710 3.0974 H 0 0 0 0 0 0 -0.7302 6.9671 2.4884 H 0 0 0 0 0 0 -3.6782 5.0715 -0.0423 H 0 0 0 0 0 0 -2.7708 2.8536 0.5767 H 0 0 0 0 0 0 -2.3976 8.6340 2.3619 H 0 0 0 0 0 0 -1.2673 8.7077 0.9880 H 0 0 0 0 0 0 -2.8660 9.4326 0.8656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04225008 > 31.2587 > 8.82802e-05 > 1 > ZINC04225008-1910 $$$$ ZINC04225008 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 9.1977 3.2183 -1.4580 C 0 0 0 0 0 0 8.9023 2.1210 -0.4415 C 0 0 0 0 0 0 9.7996 1.7613 0.3180 O 0 0 0 0 0 0 7.5283 1.5387 -0.4228 C 0 0 0 0 0 0 7.2304 0.5077 0.4973 C 0 0 0 0 0 0 5.9463 -0.0685 0.5432 C 0 0 0 0 0 0 4.9361 0.3849 -0.3277 C 0 0 0 0 0 0 5.2256 1.4095 -1.2542 C 0 0 0 0 0 0 6.5111 1.9837 -1.3007 C 0 0 0 0 0 0 3.7120 -0.1707 -0.2773 N 0 0 0 0 0 0 2.4553 0.3319 -0.0204 C 0 0 0 0 0 0 1.4238 -0.4486 -0.0005 N 0 0 0 0 0 0 3.2085 2.2613 0.2269 H 0 0 0 0 0 0 0.1686 0.1284 0.2650 C 0 0 0 0 0 0 -0.8652 -0.5360 0.3043 O 0 0 0 0 0 0 0.0966 1.6215 0.5115 C 0 0 0 0 0 0 1.1945 2.3213 0.4779 N 0 0 0 0 0 0 2.3647 1.7041 0.2219 N 0 0 0 0 0 0 -1.2553 2.2425 0.7892 C 0 0 0 0 0 0 -1.2409 3.7486 1.0251 C 0 0 0 0 0 0 -1.0933 4.2633 2.3297 C 0 0 0 0 0 0 -1.0800 5.6547 2.5488 C 0 0 0 0 0 0 -1.2162 6.5539 1.4619 C 0 0 0 0 0 0 -1.3652 6.0299 0.1627 C 0 0 0 0 0 0 -1.3795 4.6396 -0.0588 C 0 0 0 0 0 0 -1.2127 7.9262 1.5839 O 0 0 0 0 0 0 -1.0894 8.4819 2.8847 C 0 0 0 0 0 0 8.5520 4.0790 -1.2874 H 0 0 0 0 0 0 10.2339 3.5435 -1.3660 H 0 0 0 0 0 0 9.0433 2.8493 -2.4715 H 0 0 0 0 0 0 7.9937 0.1514 1.1763 H 0 0 0 0 0 0 5.7472 -0.8532 1.2602 H 0 0 0 0 0 0 4.4680 1.7535 -1.9454 H 0 0 0 0 0 0 6.6988 2.7632 -2.0244 H 0 0 0 0 0 0 3.7388 -1.1807 -0.2873 H 0 0 0 0 0 0 -1.9251 2.0234 -0.0431 H 0 0 0 0 0 0 -1.6999 1.7538 1.6569 H 0 0 0 0 0 0 -0.9858 3.5919 3.1693 H 0 0 0 0 0 0 -0.9631 6.0065 3.5619 H 0 0 0 0 0 0 -1.4705 6.7060 -0.6731 H 0 0 0 0 0 0 -1.4936 4.2620 -1.0646 H 0 0 0 0 0 0 -1.9134 8.1736 3.5296 H 0 0 0 0 0 0 -0.1423 8.2036 3.3487 H 0 0 0 0 0 0 -1.1150 9.5693 2.8150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04225008 > 32.117 > 8.7312e-05 > 1 > ZINC04225008-1911 $$$$ ZINC04225008 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 10.3051 1.0384 0.3400 C 0 0 0 0 0 0 9.4712 0.4150 -0.7739 C 0 0 0 0 0 0 10.0186 -0.3549 -1.5616 O 0 0 0 0 0 0 8.0258 0.7756 -0.8468 C 0 0 0 0 0 0 7.2201 0.1997 -1.8545 C 0 0 0 0 0 0 5.8511 0.5166 -1.9507 C 0 0 0 0 0 0 5.2587 1.4115 -1.0366 C 0 0 0 0 0 0 6.0624 1.9997 -0.0356 C 0 0 0 0 0 0 7.4314 1.6827 0.0621 C 0 0 0 0 0 0 3.9508 1.7044 -1.1700 N 0 0 0 0 0 0 2.9100 1.9040 -0.2980 C 0 0 0 0 0 0 1.7234 2.0322 -0.8844 N 0 0 0 0 0 0 -1.1299 2.8894 -0.0490 H 0 0 0 0 0 0 0.6803 2.2243 -0.0542 C 0 0 0 0 0 0 -0.5577 2.3818 -0.6081 O 0 0 0 0 0 0 0.8847 2.2710 1.3469 C 0 0 0 0 0 0 2.1308 2.1297 1.8588 N 0 0 0 0 0 0 3.1597 1.9446 1.0191 N 0 0 0 0 0 0 -0.2448 2.4395 2.3535 C 0 0 0 0 0 0 -1.1543 3.6204 2.0543 C 0 0 0 0 0 0 -0.6234 4.9251 1.9959 C 0 0 0 0 0 0 -1.4571 6.0191 1.6937 C 0 0 0 0 0 0 -2.8386 5.8220 1.4482 C 0 0 0 0 0 0 -3.3600 4.5149 1.5150 C 0 0 0 0 0 0 -2.5293 3.4191 1.8166 C 0 0 0 0 0 0 -3.7254 6.8308 1.1442 O 0 0 0 0 0 0 -3.2289 8.1590 1.0666 C 0 0 0 0 0 0 9.8984 0.7691 1.3143 H 0 0 0 0 0 0 11.3321 0.6782 0.2849 H 0 0 0 0 0 0 10.3157 2.1235 0.2440 H 0 0 0 0 0 0 7.6522 -0.4942 -2.5624 H 0 0 0 0 0 0 5.2622 0.0565 -2.7310 H 0 0 0 0 0 0 5.6378 2.7015 0.6680 H 0 0 0 0 0 0 8.0074 2.1512 0.8457 H 0 0 0 0 0 0 3.5918 1.5874 -2.1018 H 0 0 0 0 0 0 -0.8207 1.5138 2.3737 H 0 0 0 0 0 0 0.1670 2.5669 3.3559 H 0 0 0 0 0 0 0.4292 5.0933 2.1789 H 0 0 0 0 0 0 -1.0113 7.0014 1.6563 H 0 0 0 0 0 0 -4.4134 4.3561 1.3335 H 0 0 0 0 0 0 -2.9599 2.4284 1.8642 H 0 0 0 0 0 0 -2.8113 8.4850 2.0201 H 0 0 0 0 0 0 -2.4720 8.2569 0.2871 H 0 0 0 0 0 0 -4.0470 8.8348 0.8174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 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 26 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 M END > ZINC04225008 > -9.71495 > 9.73756e-05 > 1 > ZINC04225008-1912 $$$$ ZINC04225010 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.1945 8.3068 1.8161 C 0 0 0 0 0 0 -1.5171 7.9894 0.6094 O 0 0 0 0 0 0 -1.4030 6.6619 0.2588 C 0 0 0 0 0 0 -0.7287 6.3758 -0.9447 C 0 0 0 0 0 0 -0.5636 5.0481 -1.3827 C 0 0 0 0 0 0 -1.0749 3.9813 -0.6160 C 0 0 0 0 0 0 -1.7504 4.2569 0.5907 C 0 0 0 0 0 0 -1.9142 5.5861 1.0268 C 0 0 0 0 0 0 -0.8967 2.5456 -1.0851 C 0 0 0 0 0 0 0.4611 1.9602 -0.7301 C 0 0 0 0 0 0 0.6126 1.3228 0.6376 C 0 0 0 0 0 0 -0.3039 1.2387 1.4556 O 0 0 0 0 0 0 1.8473 0.8441 0.8820 N 0 0 0 0 0 0 1.9684 0.4357 1.7910 H 0 0 0 0 0 0 2.9013 0.9097 -0.0347 C 0 0 0 0 0 0 2.7569 1.4474 -1.2136 N 0 0 0 0 0 0 1.4348 2.0097 -1.5657 N 0 0 0 0 0 0 4.0758 0.3497 0.4450 N 0 0 0 0 0 0 5.2951 0.1796 -0.1222 C 0 0 0 0 0 0 5.8928 1.2459 -0.8353 C 0 0 0 0 0 0 7.1629 1.0999 -1.4229 C 0 0 0 0 0 0 7.8593 -0.1152 -1.3015 C 0 0 0 0 0 0 7.2823 -1.1831 -0.5897 C 0 0 0 0 0 0 6.0083 -1.0460 0.0023 C 0 0 0 0 0 0 5.4650 -2.1856 0.7323 C 0 0 0 0 0 0 5.0280 -3.0820 1.3179 N 0 0 0 0 0 0 -3.2317 7.9700 1.7913 H 0 0 0 0 0 0 -1.6926 7.8712 2.6812 H 0 0 0 0 0 0 -2.2026 9.3883 1.9502 H 0 0 0 0 0 0 -0.3319 7.1873 -1.5370 H 0 0 0 0 0 0 -0.0365 4.8519 -2.3059 H 0 0 0 0 0 0 -2.1402 3.4477 1.1927 H 0 0 0 0 0 0 -2.4351 5.7525 1.9568 H 0 0 0 0 0 0 -1.0267 2.5077 -2.1670 H 0 0 0 0 0 0 -1.6872 1.9193 -0.6696 H 0 0 0 0 0 0 4.0085 -0.1967 1.2882 H 0 0 0 0 0 0 5.3753 2.1894 -0.9440 H 0 0 0 0 0 0 7.5996 1.9233 -1.9701 H 0 0 0 0 0 0 8.8341 -0.2278 -1.7550 H 0 0 0 0 0 0 7.8244 -2.1143 -0.5003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 M END > ZINC04225010 > 39.8438 > 0.000110267 > 1 > ZINC04225010-1913 $$$$ ZINC04225010 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.9830 8.8420 0.5185 C 0 0 0 0 0 0 -1.0240 7.9477 -0.5835 O 0 0 0 0 0 0 -1.0580 6.5956 -0.3216 C 0 0 0 0 0 0 -1.1292 5.7326 -1.4329 C 0 0 0 0 0 0 -1.1679 4.3357 -1.2619 C 0 0 0 0 0 0 -1.1321 3.7797 0.0333 C 0 0 0 0 0 0 -1.0626 4.6351 1.1521 C 0 0 0 0 0 0 -1.0251 6.0325 0.9786 C 0 0 0 0 0 0 -1.1735 2.2675 0.2225 C 0 0 0 0 0 0 0.1757 1.5818 0.2224 C 0 0 0 0 0 0 0.2277 0.0893 0.4752 C 0 0 0 0 0 0 -0.8200 -0.5210 0.6782 O 0 0 0 0 0 0 1.4817 -0.5486 0.4709 N 0 0 0 0 0 0 3.3011 2.0748 -0.1659 H 0 0 0 0 0 0 2.5287 0.1778 0.2533 C 0 0 0 0 0 0 2.4553 1.5530 0.0194 N 0 0 0 0 0 0 1.2878 2.2257 0.0096 N 0 0 0 0 0 0 3.7826 -0.3932 0.2355 N 0 0 0 0 0 0 5.0220 0.0955 0.0078 C 0 0 0 0 0 0 5.5240 1.1014 0.8661 C 0 0 0 0 0 0 6.8071 1.6424 0.6654 C 0 0 0 0 0 0 7.6072 1.1796 -0.3941 C 0 0 0 0 0 0 7.1237 0.1711 -1.2486 C 0 0 0 0 0 0 5.8383 -0.3792 -1.0565 C 0 0 0 0 0 0 5.3962 -1.4225 -1.9763 C 0 0 0 0 0 0 5.0459 -2.2505 -2.7030 N 0 0 0 0 0 0 -1.8607 8.7291 1.1565 H 0 0 0 0 0 0 -0.0808 8.6986 1.1146 H 0 0 0 0 0 0 -0.9742 9.8674 0.1493 H 0 0 0 0 0 0 -1.1553 6.1507 -2.4284 H 0 0 0 0 0 0 -1.2210 3.6945 -2.1299 H 0 0 0 0 0 0 -1.0351 4.2225 2.1503 H 0 0 0 0 0 0 -0.9708 6.6510 1.8608 H 0 0 0 0 0 0 -1.7946 1.8298 -0.5597 H 0 0 0 0 0 0 -1.6860 2.0455 1.1594 H 0 0 0 0 0 0 3.7429 -1.4045 0.2426 H 0 0 0 0 0 0 4.9307 1.4595 1.6969 H 0 0 0 0 0 0 7.1811 2.4093 1.3295 H 0 0 0 0 0 0 8.5944 1.5930 -0.5482 H 0 0 0 0 0 0 7.7482 -0.1825 -2.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 17 2 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 M END > ZINC04225010 > 40.9935 > 0.000106473 > 1 > ZINC04225010-1914 $$$$ ZINC04225010 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.1812 7.8576 1.9704 C 0 0 0 0 0 0 -1.9989 7.7450 1.1919 O 0 0 0 0 0 0 -1.6965 6.5199 0.6405 C 0 0 0 0 0 0 -0.5163 6.4396 -0.1244 C 0 0 0 0 0 0 -0.1253 5.2281 -0.7251 C 0 0 0 0 0 0 -0.9152 4.0722 -0.5639 C 0 0 0 0 0 0 -2.1017 4.1422 0.1953 C 0 0 0 0 0 0 -2.4902 5.3561 0.7950 C 0 0 0 0 0 0 -0.4789 2.7572 -1.1901 C 0 0 0 0 0 0 0.8749 2.2637 -0.6978 C 0 0 0 0 0 0 1.2171 2.1582 0.6733 C 0 0 0 0 0 0 0.3626 2.5518 1.6625 O 0 0 0 0 0 0 2.4191 1.6692 1.0352 N 0 0 0 0 0 0 -0.2322 3.2250 1.3613 H 0 0 0 0 0 0 3.2212 1.3192 0.0355 C 0 0 0 0 0 0 2.9523 1.4014 -1.2752 N 0 0 0 0 0 0 1.7576 1.8802 -1.6513 N 0 0 0 0 0 0 4.4344 0.8175 0.4315 N 0 0 0 0 0 0 5.4587 0.2251 -0.2244 C 0 0 0 0 0 0 6.0026 0.8524 -1.3696 C 0 0 0 0 0 0 7.0798 0.2765 -2.0678 C 0 0 0 0 0 0 7.6364 -0.9361 -1.6258 C 0 0 0 0 0 0 7.1128 -1.5681 -0.4828 C 0 0 0 0 0 0 6.0315 -0.9991 0.2245 C 0 0 0 0 0 0 5.5438 -1.7120 1.4013 C 0 0 0 0 0 0 5.1596 -2.2772 2.3356 N 0 0 0 0 0 0 -4.0704 7.6343 1.3795 H 0 0 0 0 0 0 -3.1497 7.2007 2.8407 H 0 0 0 0 0 0 -3.2761 8.8808 2.3339 H 0 0 0 0 0 0 0.0951 7.3217 -0.2502 H 0 0 0 0 0 0 0.7859 5.1921 -1.3066 H 0 0 0 0 0 0 -2.7247 3.2679 0.3242 H 0 0 0 0 0 0 -3.4047 5.3700 1.3682 H 0 0 0 0 0 0 -0.4554 2.8835 -2.2737 H 0 0 0 0 0 0 -1.2157 1.9792 -0.9879 H 0 0 0 0 0 0 4.4268 0.6836 1.4301 H 0 0 0 0 0 0 5.5924 1.7867 -1.7263 H 0 0 0 0 0 0 7.4767 0.7686 -2.9441 H 0 0 0 0 0 0 8.4634 -1.3801 -2.1617 H 0 0 0 0 0 0 7.5469 -2.4997 -0.1475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 3 0 0 0 M END > ZINC04225010 > 1.97042 > 0.000100783 > 1 > ZINC04225010-1915 $$$$ ZINC04225027 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.2164 8.1266 -7.4358 C 0 0 0 0 0 0 0.0425 6.6420 -7.7133 C 0 0 0 0 0 0 -0.1944 6.2148 -9.0380 C 0 0 0 0 0 0 -0.3741 4.8461 -9.3442 C 0 0 0 0 0 0 -0.3095 3.9036 -8.2943 C 0 0 0 0 0 0 -0.0713 4.3201 -6.9711 C 0 0 0 0 0 0 0.1011 5.6889 -6.6681 C 0 0 0 0 0 0 0.3493 6.0932 -5.4057 N 0 0 0 0 0 0 -0.1762 5.7119 -4.1800 C 0 0 0 0 0 0 0.3762 6.4155 -3.1053 N 0 0 0 0 0 0 1.0945 7.1019 -3.2446 H 0 0 0 0 0 0 0.0194 6.2223 -1.8215 C 0 0 0 0 0 0 0.5058 6.8723 -0.8957 O 0 0 0 0 0 0 -1.0336 5.1475 -1.6323 C 0 0 0 0 0 0 -1.5364 4.5099 -2.6271 N 0 0 0 0 0 0 -1.0917 4.7995 -4.0081 N 0 0 0 0 0 0 -1.4813 4.8457 -0.2107 C 0 0 0 0 0 0 -0.6077 3.8168 0.4899 C 0 0 0 0 0 0 0.4196 4.2340 1.3634 C 0 0 0 0 0 0 1.2287 3.2802 2.0108 C 0 0 0 0 0 0 1.0144 1.9062 1.7883 C 0 0 0 0 0 0 -0.0084 1.4860 0.9163 C 0 0 0 0 0 0 -0.8182 2.4389 0.2684 C 0 0 0 0 0 0 -0.6227 4.4105 -10.7344 N 0 3 0 0 0 0 -0.7627 3.2110 -10.9503 O 0 0 0 0 0 0 -0.6728 5.2693 -11.6097 O 0 5 0 0 0 0 1.2358 8.3413 -7.1150 H 0 0 0 0 0 0 0.0153 8.7225 -8.3269 H 0 0 0 0 0 0 -0.4756 8.4556 -6.6595 H 0 0 0 0 0 0 -0.2436 6.9430 -9.8349 H 0 0 0 0 0 0 -0.4444 2.8516 -8.5006 H 0 0 0 0 0 0 -0.0266 3.5749 -6.1886 H 0 0 0 0 0 0 0.9019 6.9312 -5.4373 H 0 0 0 0 0 0 -2.5086 4.4812 -0.2331 H 0 0 0 0 0 0 -1.5066 5.7677 0.3712 H 0 0 0 0 0 0 0.5956 5.2872 1.5345 H 0 0 0 0 0 0 2.0152 3.6036 2.6771 H 0 0 0 0 0 0 1.6358 1.1749 2.2844 H 0 0 0 0 0 0 -0.1715 0.4323 0.7420 H 0 0 0 0 0 0 -1.5972 2.1096 -0.4053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04225027 > 30.5808 > 0.000111573 > 1 > ZINC04225027-1916 $$$$ ZINC04225027 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.7527 7.3692 -7.2937 C 0 0 0 0 0 0 -0.6923 6.2966 -7.4856 C 0 0 0 0 0 0 -0.7184 5.4977 -8.6491 C 0 0 0 0 0 0 0.2466 4.4861 -8.8623 C 0 0 0 0 0 0 1.2476 4.2872 -7.8844 C 0 0 0 0 0 0 1.2824 5.0795 -6.7212 C 0 0 0 0 0 0 0.3120 6.0829 -6.5131 C 0 0 0 0 0 0 0.3562 6.8424 -5.4031 N 0 0 0 0 0 0 0.2382 6.5669 -4.0588 C 0 0 0 0 0 0 0.2295 7.5258 -3.1909 N 0 0 0 0 0 0 0.1024 4.5149 -4.4182 H 0 0 0 0 0 0 0.1049 7.1810 -1.8326 C 0 0 0 0 0 0 0.0851 8.0263 -0.9401 O 0 0 0 0 0 0 -0.0117 5.7157 -1.4663 C 0 0 0 0 0 0 -0.0001 4.8243 -2.4159 N 0 0 0 0 0 0 0.1183 5.2236 -3.6975 N 0 0 0 0 0 0 -0.1396 5.3456 -0.0043 C 0 0 0 0 0 0 -0.2391 3.8514 0.2809 C 0 0 0 0 0 0 0.9295 3.0918 0.5049 C 0 0 0 0 0 0 0.8369 1.7119 0.7712 C 0 0 0 0 0 0 -0.4236 1.0857 0.8166 C 0 0 0 0 0 0 -1.5921 1.8400 0.5958 C 0 0 0 0 0 0 -1.5007 3.2200 0.3294 C 0 0 0 0 0 0 0.2110 3.6548 -10.0841 N 0 3 0 0 0 0 1.0647 2.7838 -10.2151 O 0 0 0 0 0 0 -0.6717 3.8734 -10.9075 O 0 5 0 0 0 0 -1.3027 8.3619 -7.3211 H 0 0 0 0 0 0 -2.5125 7.3247 -8.0746 H 0 0 0 0 0 0 -2.2571 7.2446 -6.3344 H 0 0 0 0 0 0 -1.4872 5.6591 -9.3917 H 0 0 0 0 0 0 2.0006 3.5255 -8.0301 H 0 0 0 0 0 0 2.0704 4.9188 -5.9979 H 0 0 0 0 0 0 0.2912 7.8296 -5.6063 H 0 0 0 0 0 0 -1.0156 5.8430 0.4133 H 0 0 0 0 0 0 0.7131 5.7514 0.5413 H 0 0 0 0 0 0 1.9008 3.5642 0.4708 H 0 0 0 0 0 0 1.7335 1.1338 0.9416 H 0 0 0 0 0 0 -0.4942 0.0273 1.0219 H 0 0 0 0 0 0 -2.5593 1.3601 0.6314 H 0 0 0 0 0 0 -2.4022 3.7911 0.1598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04225027 > 31.3493 > 9.99752e-05 > 1 > ZINC04225027-1917 $$$$ ZINC04225027 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.9215 7.7583 -7.2851 C 0 0 0 0 0 0 0.2506 6.4598 -7.7036 C 0 0 0 0 0 0 -0.1867 6.3095 -9.0373 C 0 0 0 0 0 0 -0.8184 5.1207 -9.4691 C 0 0 0 0 0 0 -1.0026 4.0752 -8.5372 C 0 0 0 0 0 0 -0.5681 4.2164 -7.2060 C 0 0 0 0 0 0 0.0523 5.4094 -6.7755 C 0 0 0 0 0 0 0.4908 5.5505 -5.5101 N 0 0 0 0 0 0 -0.0259 5.2606 -4.2728 C 0 0 0 0 0 0 0.6844 5.7440 -3.2582 N 0 0 0 0 0 0 0.7453 5.4091 -0.1833 H 0 0 0 0 0 0 0.1987 5.4804 -2.0295 C 0 0 0 0 0 0 0.9026 5.9395 -0.9535 O 0 0 0 0 0 0 -1.0008 4.7401 -1.8814 C 0 0 0 0 0 0 -1.6618 4.2896 -2.9746 N 0 0 0 0 0 0 -1.1627 4.5549 -4.1905 N 0 0 0 0 0 0 -1.6435 4.4384 -0.5340 C 0 0 0 0 0 0 -0.6721 3.8887 0.4979 C 0 0 0 0 0 0 -0.4382 4.5907 1.7001 C 0 0 0 0 0 0 0.4860 4.0936 2.6392 C 0 0 0 0 0 0 1.1763 2.8936 2.3822 C 0 0 0 0 0 0 0.9403 2.1878 1.1870 C 0 0 0 0 0 0 0.0167 2.6831 0.2467 C 0 0 0 0 0 0 -1.2739 4.9733 -10.8673 N 0 3 0 0 0 0 -1.8094 3.9190 -11.1947 O 0 0 0 0 0 0 -1.0937 5.9116 -11.6374 O 0 5 0 0 0 0 1.9592 7.5773 -7.0040 H 0 0 0 0 0 0 0.9150 8.4909 -8.0925 H 0 0 0 0 0 0 0.4019 8.1981 -6.4329 H 0 0 0 0 0 0 -0.0385 7.1148 -9.7422 H 0 0 0 0 0 0 -1.4798 3.1551 -8.8417 H 0 0 0 0 0 0 -0.7174 3.3956 -6.5190 H 0 0 0 0 0 0 1.2696 6.1779 -5.4118 H 0 0 0 0 0 0 -2.4521 3.7171 -0.6628 H 0 0 0 0 0 0 -2.1058 5.3553 -0.1674 H 0 0 0 0 0 0 -0.9627 5.5124 1.9119 H 0 0 0 0 0 0 0.6648 4.6310 3.5599 H 0 0 0 0 0 0 1.8845 2.5117 3.1040 H 0 0 0 0 0 0 1.4680 1.2649 0.9915 H 0 0 0 0 0 0 -0.1570 2.1355 -0.6699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 34 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 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04225027 > -13.8607 > 0.000136032 > 1 > ZINC04225027-1918 $$$$ ZINC04225028 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.0631 2.8633 -10.8967 C 0 0 0 0 0 0 0.4001 4.3133 -10.5671 C 0 0 0 0 0 0 0.6330 5.0913 -11.4909 O 0 0 0 0 0 0 0.4288 4.7130 -9.1304 C 0 0 0 0 0 0 0.6998 6.0582 -8.7934 C 0 0 0 0 0 0 0.7319 6.4714 -7.4473 C 0 0 0 0 0 0 0.4908 5.5458 -6.4111 C 0 0 0 0 0 0 0.2290 4.1978 -6.7424 C 0 0 0 0 0 0 0.1949 3.7850 -8.0885 C 0 0 0 0 0 0 0.5453 5.9668 -5.1309 N 0 0 0 0 0 0 -0.1892 5.6378 -4.0006 C 0 0 0 0 0 0 0.2159 6.3420 -2.8623 N 0 0 0 0 0 0 0.9753 6.9967 -2.8969 H 0 0 0 0 0 0 -0.3499 6.1945 -1.6495 C 0 0 0 0 0 0 0.0125 6.8433 -0.6675 O 0 0 0 0 0 0 -1.4691 5.1720 -1.6149 C 0 0 0 0 0 0 -1.8357 4.5334 -2.6668 N 0 0 0 0 0 0 -1.1628 4.7708 -3.9627 N 0 0 0 0 0 0 -2.1529 4.9247 -0.2793 C 0 0 0 0 0 0 -1.4555 3.8725 0.5689 C 0 0 0 0 0 0 -0.5580 4.2613 1.5865 C 0 0 0 0 0 0 0.0880 3.2860 2.3707 C 0 0 0 0 0 0 -0.1604 1.9189 2.1415 C 0 0 0 0 0 0 -1.0540 1.5270 1.1261 C 0 0 0 0 0 0 -1.7005 2.5014 0.3413 C 0 0 0 0 0 0 -0.9199 2.6039 -10.5051 H 0 0 0 0 0 0 0.0519 2.7179 -11.9767 H 0 0 0 0 0 0 0.8075 2.1936 -10.4674 H 0 0 0 0 0 0 0.8812 6.7842 -9.5744 H 0 0 0 0 0 0 0.9343 7.5100 -7.2292 H 0 0 0 0 0 0 0.0481 3.4672 -5.9660 H 0 0 0 0 0 0 -0.0147 2.7466 -8.2975 H 0 0 0 0 0 0 1.1513 6.7663 -5.0754 H 0 0 0 0 0 0 -3.1804 4.6088 -0.4612 H 0 0 0 0 0 0 -2.2248 5.8602 0.2767 H 0 0 0 0 0 0 -0.3561 5.3087 1.7644 H 0 0 0 0 0 0 0.7758 3.5877 3.1473 H 0 0 0 0 0 0 0.3360 1.1711 2.7428 H 0 0 0 0 0 0 -1.2427 0.4784 0.9469 H 0 0 0 0 0 0 -2.3800 2.1936 -0.4415 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04225028 > 31.1191 > 0.000151638 > 1 > ZINC04225028-1919 $$$$ ZINC04225028 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1447 2.3328 -10.0390 C 0 0 0 0 0 0 0.1321 3.4679 -9.9358 C 0 0 0 0 0 0 -0.6517 3.6476 -10.8657 O 0 0 0 0 0 0 0.1469 4.3061 -8.7010 C 0 0 0 0 0 0 -0.7697 5.3759 -8.5846 C 0 0 0 0 0 0 -0.7843 6.1907 -7.4361 C 0 0 0 0 0 0 0.1151 5.9417 -6.3808 C 0 0 0 0 0 0 1.0383 4.8798 -6.4904 C 0 0 0 0 0 0 1.0534 4.0667 -7.6406 C 0 0 0 0 0 0 0.0948 6.7250 -5.2873 N 0 0 0 0 0 0 -0.1258 6.4771 -3.9502 C 0 0 0 0 0 0 -0.1219 7.4439 -3.0907 N 0 0 0 0 0 0 -0.3849 4.4380 -4.3056 H 0 0 0 0 0 0 -0.3517 7.1231 -1.7403 C 0 0 0 0 0 0 -0.3664 7.9767 -0.8556 O 0 0 0 0 0 0 -0.5892 5.6728 -1.3718 C 0 0 0 0 0 0 -0.5808 4.7722 -2.3126 N 0 0 0 0 0 0 -0.3586 5.1491 -3.5872 N 0 0 0 0 0 0 -0.8311 5.3286 0.0820 C 0 0 0 0 0 0 -1.0252 3.8451 0.3747 C 0 0 0 0 0 0 0.0854 3.0317 0.6875 C 0 0 0 0 0 0 -0.0949 1.6620 0.9613 C 0 0 0 0 0 0 -1.3855 1.0997 0.9254 C 0 0 0 0 0 0 -2.4963 1.9078 0.6156 C 0 0 0 0 0 0 -2.3173 3.2777 0.3417 C 0 0 0 0 0 0 0.9946 1.6146 -9.2337 H 0 0 0 0 0 0 1.0265 1.8122 -10.9892 H 0 0 0 0 0 0 2.1604 2.7234 -9.9864 H 0 0 0 0 0 0 -1.4703 5.5775 -9.3840 H 0 0 0 0 0 0 -1.4993 6.9996 -7.3741 H 0 0 0 0 0 0 1.7508 4.6892 -5.6992 H 0 0 0 0 0 0 1.7755 3.2651 -7.6927 H 0 0 0 0 0 0 0.0980 7.7104 -5.5104 H 0 0 0 0 0 0 -1.7055 5.8755 0.4361 H 0 0 0 0 0 0 0.0040 5.6973 0.6787 H 0 0 0 0 0 0 1.0792 3.4550 0.7162 H 0 0 0 0 0 0 0.7575 1.0426 1.2000 H 0 0 0 0 0 0 -1.5235 0.0491 1.1365 H 0 0 0 0 0 0 -3.4868 1.4771 0.5887 H 0 0 0 0 0 0 -3.1749 3.8904 0.1036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04225028 > 31.9974 > 0.000100962 > 1 > ZINC04225028-1920 $$$$ ZINC04225028 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -0.5277 3.4528 -11.2527 C 0 0 0 0 0 0 0.2670 4.6396 -10.7190 C 0 0 0 0 0 0 0.7487 5.4371 -11.5219 O 0 0 0 0 0 0 0.4167 4.7690 -9.2407 C 0 0 0 0 0 0 1.1305 5.8681 -8.7123 C 0 0 0 0 0 0 1.2889 6.0220 -7.3212 C 0 0 0 0 0 0 0.7312 5.0828 -6.4300 C 0 0 0 0 0 0 0.0280 3.9759 -6.9535 C 0 0 0 0 0 0 -0.1319 3.8215 -8.3445 C 0 0 0 0 0 0 0.9179 5.2530 -5.1070 N 0 0 0 0 0 0 0.1401 5.0792 -3.9897 C 0 0 0 0 0 0 0.6968 5.5159 -2.8639 N 0 0 0 0 0 0 0.1250 5.3041 0.1690 H 0 0 0 0 0 0 -0.0443 5.3640 -1.7493 C 0 0 0 0 0 0 0.4917 5.7800 -0.5646 O 0 0 0 0 0 0 -1.3326 4.7781 -1.8252 C 0 0 0 0 0 0 -1.8222 4.3627 -3.0179 N 0 0 0 0 0 0 -1.0701 4.5158 -4.1173 N 0 0 0 0 0 0 -2.2542 4.6129 -0.6241 C 0 0 0 0 0 0 -1.5765 3.9913 0.5863 C 0 0 0 0 0 0 -1.4913 4.7071 1.8000 C 0 0 0 0 0 0 -0.8353 4.1398 2.9094 C 0 0 0 0 0 0 -0.2656 2.8559 2.8111 C 0 0 0 0 0 0 -0.3546 2.1368 1.6038 C 0 0 0 0 0 0 -1.0101 2.7023 0.4934 C 0 0 0 0 0 0 -1.5468 3.4748 -10.8678 H 0 0 0 0 0 0 -0.5705 3.4902 -12.3410 H 0 0 0 0 0 0 -0.0543 2.5165 -10.9592 H 0 0 0 0 0 0 1.5613 6.6040 -9.3772 H 0 0 0 0 0 0 1.8377 6.8752 -6.9495 H 0 0 0 0 0 0 -0.3957 3.2323 -6.2938 H 0 0 0 0 0 0 -0.6812 2.9634 -8.7012 H 0 0 0 0 0 0 1.7374 5.7840 -4.8677 H 0 0 0 0 0 0 -3.1089 3.9915 -0.8961 H 0 0 0 0 0 0 -2.6566 5.5939 -0.3699 H 0 0 0 0 0 0 -1.9259 5.6933 1.8905 H 0 0 0 0 0 0 -0.7702 4.6880 3.8387 H 0 0 0 0 0 0 0.2368 2.4204 3.6632 H 0 0 0 0 0 0 0.0803 1.1500 1.5296 H 0 0 0 0 0 0 -1.0717 2.1439 -0.4310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04225028 > -10.2748 > 9.60423e-05 > 1 > ZINC04225028-1921 $$$$ ZINC04225062 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.3087 -2.1430 -0.8258 C 0 0 0 0 0 0 -0.5274 -1.0298 -0.5632 O 0 0 0 0 0 0 0.0264 0.1888 -0.4243 C 0 0 0 0 0 0 1.2379 0.3963 -0.5079 O 0 0 0 0 0 0 -0.9780 1.2598 -0.1563 C 0 0 0 0 0 0 -2.3619 0.9820 -0.0501 C 0 0 0 0 0 0 -3.2843 2.0168 0.2018 C 0 0 0 0 0 0 -2.8430 3.3486 0.3468 C 0 0 0 0 0 0 -1.4627 3.6295 0.2466 C 0 0 0 0 0 0 -0.5410 2.5948 -0.0044 C 0 0 0 0 0 0 -3.7473 4.3145 0.6071 N 0 0 0 0 0 0 -3.8698 5.6266 0.1733 C 0 0 0 0 0 0 -4.9865 6.2760 0.7084 N 0 0 0 0 0 0 -5.6010 5.8125 1.3520 H 0 0 0 0 0 0 -5.3166 7.5514 0.4306 C 0 0 0 0 0 0 -6.3175 8.0905 0.9017 O 0 0 0 0 0 0 -4.3529 8.2425 -0.5137 C 0 0 0 0 0 0 -3.3312 7.6360 -1.0014 N 0 0 0 0 0 0 -3.0526 6.2272 -0.6465 N 0 0 0 0 0 0 -4.6325 9.6941 -0.8642 C 0 0 0 0 0 0 -4.0036 10.6585 0.0915 C 0 0 0 0 0 0 -2.7363 10.8140 0.5847 C 0 0 0 0 0 0 -2.7811 11.9295 1.4660 C 0 0 0 0 0 0 -4.0719 12.3752 1.4434 C 0 0 0 0 0 0 -4.8284 11.6127 0.6084 O 0 0 0 0 0 0 1.0295 -2.2862 -0.0197 H 0 0 0 0 0 0 -0.2923 -3.0480 -0.9109 H 0 0 0 0 0 0 0.8547 -2.0067 -1.7603 H 0 0 0 0 0 0 -2.7315 -0.0270 -0.1630 H 0 0 0 0 0 0 -4.3339 1.7703 0.2705 H 0 0 0 0 0 0 -1.0974 4.6411 0.3581 H 0 0 0 0 0 0 0.5105 2.8345 -0.0826 H 0 0 0 0 0 0 -4.5274 3.9104 1.0944 H 0 0 0 0 0 0 -4.2593 9.8895 -1.8693 H 0 0 0 0 0 0 -5.7095 9.8586 -0.9094 H 0 0 0 0 0 0 -1.8836 10.1957 0.3399 H 0 0 0 0 0 0 -1.9716 12.3527 2.0429 H 0 0 0 0 0 0 -4.5980 13.1811 1.9349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 20 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 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC04225062 > 16.8556 > 0.000163695 > 1 > ZINC04225062-1922 $$$$ ZINC04225062 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1549 -1.0890 -0.9565 C 0 0 0 0 0 0 0.0592 -0.2021 -0.8131 O 0 0 0 0 0 0 0.0421 0.6594 0.2196 C 0 0 0 0 0 0 0.9379 0.7281 1.0623 O 0 0 0 0 0 0 -1.1736 1.5258 0.2389 C 0 0 0 0 0 0 -2.1801 1.4280 -0.7521 C 0 0 0 0 0 0 -3.3160 2.2601 -0.7051 C 0 0 0 0 0 0 -3.4601 3.2066 0.3289 C 0 0 0 0 0 0 -2.4660 3.3040 1.3257 C 0 0 0 0 0 0 -1.3315 2.4712 1.2776 C 0 0 0 0 0 0 -4.5476 3.9979 0.3619 N 0 0 0 0 0 0 -4.7247 5.3635 0.3217 C 0 0 0 0 0 0 -5.9134 5.8737 0.3079 N 0 0 0 0 0 0 -2.6656 5.6935 0.2755 H 0 0 0 0 0 0 -6.0259 7.2755 0.2691 C 0 0 0 0 0 0 -7.1148 7.8463 0.2476 O 0 0 0 0 0 0 -4.7577 8.1025 0.2456 C 0 0 0 0 0 0 -3.6058 7.4940 0.2517 N 0 0 0 0 0 0 -3.5696 6.1472 0.2854 N 0 0 0 0 0 0 -4.8848 9.6085 0.2149 C 0 0 0 0 0 0 -3.5882 10.3556 0.1497 C 0 0 0 0 0 0 -2.7972 10.7858 -0.8805 C 0 0 0 0 0 0 -1.6875 11.4475 -0.2854 C 0 0 0 0 0 0 -1.8847 11.3747 1.0642 C 0 0 0 0 0 0 -3.0401 10.7137 1.3455 O 0 0 0 0 0 0 1.2446 -1.7398 -0.0857 H 0 0 0 0 0 0 1.0140 -1.7153 -1.8372 H 0 0 0 0 0 0 2.0884 -0.5373 -1.0758 H 0 0 0 0 0 0 -2.0929 0.7147 -1.5593 H 0 0 0 0 0 0 -4.0672 2.1688 -1.4773 H 0 0 0 0 0 0 -2.5700 4.0070 2.1411 H 0 0 0 0 0 0 -0.5796 2.5563 2.0506 H 0 0 0 0 0 0 -5.4096 3.4851 0.2428 H 0 0 0 0 0 0 -5.5004 9.8919 -0.6391 H 0 0 0 0 0 0 -5.4415 9.9312 1.0951 H 0 0 0 0 0 0 -2.9935 10.6398 -1.9329 H 0 0 0 0 0 0 -0.8510 11.9183 -0.7811 H 0 0 0 0 0 0 -1.3319 11.7230 1.9249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 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 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC04225062 > 16.0582 > 8.4437e-05 > 1 > ZINC04225062-1923 $$$$ ZINC04225062 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -0.0466 -2.3256 -0.8299 C 0 0 0 0 0 0 -0.7515 -1.1421 -0.4995 O 0 0 0 0 0 0 -0.1206 0.0435 -0.5839 C 0 0 0 0 0 0 1.0543 0.1625 -0.9354 O 0 0 0 0 0 0 -0.9902 1.1963 -0.2070 C 0 0 0 0 0 0 -2.3340 1.0211 0.2015 C 0 0 0 0 0 0 -3.1282 2.1315 0.5497 C 0 0 0 0 0 0 -2.6001 3.4375 0.4898 C 0 0 0 0 0 0 -1.2571 3.6159 0.0926 C 0 0 0 0 0 0 -0.4626 2.5061 -0.2554 C 0 0 0 0 0 0 -3.3851 4.4715 0.8496 N 0 0 0 0 0 0 -3.5775 5.7481 0.3843 C 0 0 0 0 0 0 -4.5743 6.3998 0.9768 N 0 0 0 0 0 0 -5.6820 9.3067 1.0061 H 0 0 0 0 0 0 -4.7922 7.6549 0.5384 C 0 0 0 0 0 0 -5.7973 8.3714 1.1223 O 0 0 0 0 0 0 -3.9903 8.1958 -0.4956 C 0 0 0 0 0 0 -2.9969 7.4582 -1.0470 N 0 0 0 0 0 0 -2.7895 6.2123 -0.5966 N 0 0 0 0 0 0 -4.2006 9.5885 -1.0644 C 0 0 0 0 0 0 -4.0465 10.6537 -0.0289 C 0 0 0 0 0 0 -2.9728 11.3378 0.4688 C 0 0 0 0 0 0 -3.4845 12.2180 1.4622 C 0 0 0 0 0 0 -4.8331 12.0052 1.4985 C 0 0 0 0 0 0 -5.1913 11.0504 0.5967 O 0 0 0 0 0 0 0.8195 -2.4561 -0.1798 H 0 0 0 0 0 0 -0.6970 -3.1918 -0.7098 H 0 0 0 0 0 0 0.2964 -2.2971 -1.8650 H 0 0 0 0 0 0 -2.7721 0.0350 0.2526 H 0 0 0 0 0 0 -4.1510 1.9668 0.8561 H 0 0 0 0 0 0 -0.8203 4.6034 0.0516 H 0 0 0 0 0 0 0.5615 2.6683 -0.5612 H 0 0 0 0 0 0 -4.1176 4.2339 1.4955 H 0 0 0 0 0 0 -3.4972 9.7661 -1.8790 H 0 0 0 0 0 0 -5.1965 9.6340 -1.5058 H 0 0 0 0 0 0 -1.9442 11.2163 0.1585 H 0 0 0 0 0 0 -2.9346 12.9187 2.0744 H 0 0 0 0 0 0 -5.6430 12.4264 2.0784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 20 1 0 0 0 17 18 2 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 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 M END > ZINC04225062 > -24.9407 > 0.000131975 > 1 > ZINC04225062-1924 $$$$ ZINC04225078 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0606 -3.1305 -1.1982 C 0 0 0 0 0 0 0.8536 -1.8410 -0.9685 C 0 0 0 0 0 0 -0.0484 -0.7776 -0.7164 O 0 0 0 0 0 0 0.4350 0.4592 -0.4879 C 0 0 0 0 0 0 1.6375 0.7270 -0.4789 O 0 0 0 0 0 0 -0.6373 1.4683 -0.2445 C 0 0 0 0 0 0 -2.0094 1.1204 -0.2456 C 0 0 0 0 0 0 -2.9975 2.0976 -0.0142 C 0 0 0 0 0 0 -2.6346 3.4409 0.2172 C 0 0 0 0 0 0 -1.2666 3.7913 0.2241 C 0 0 0 0 0 0 -0.2792 2.8140 -0.0065 C 0 0 0 0 0 0 -3.6018 4.3498 0.4555 N 0 0 0 0 0 0 -3.7614 5.6730 0.0702 C 0 0 0 0 0 0 -4.9426 6.2435 0.5545 N 0 0 0 0 0 0 -5.5742 5.7223 1.1342 H 0 0 0 0 0 0 -5.3175 7.5130 0.3089 C 0 0 0 0 0 0 -6.3735 7.9818 0.7326 O 0 0 0 0 0 0 -4.3294 8.2916 -0.5370 C 0 0 0 0 0 0 -3.2482 7.7573 -0.9787 N 0 0 0 0 0 0 -2.9229 6.3486 -0.6654 N 0 0 0 0 0 0 -4.6581 9.7427 -0.8441 C 0 0 0 0 0 0 -4.1438 10.6913 0.1924 C 0 0 0 0 0 0 -2.9216 10.8841 0.7779 C 0 0 0 0 0 0 -3.0811 11.9550 1.7003 C 0 0 0 0 0 0 -4.3884 12.3396 1.6078 C 0 0 0 0 0 0 -5.0482 11.5809 0.6911 O 0 0 0 0 0 0 -0.5406 -3.3820 -0.3243 H 0 0 0 0 0 0 -0.6102 -3.0311 -2.0519 H 0 0 0 0 0 0 0.7308 -3.9672 -1.3953 H 0 0 0 0 0 0 1.4613 -1.6114 -1.8451 H 0 0 0 0 0 0 1.5309 -1.9610 -0.1215 H 0 0 0 0 0 0 -2.3191 0.1011 -0.4263 H 0 0 0 0 0 0 -4.0356 1.7987 -0.0283 H 0 0 0 0 0 0 -0.9611 4.8129 0.4032 H 0 0 0 0 0 0 0.7617 3.1066 -0.0020 H 0 0 0 0 0 0 -4.3911 3.8872 0.8705 H 0 0 0 0 0 0 -4.2293 10.0013 -1.8120 H 0 0 0 0 0 0 -5.7367 9.8577 -0.9561 H 0 0 0 0 0 0 -2.0244 10.3187 0.5665 H 0 0 0 0 0 0 -2.3343 12.3893 2.3489 H 0 0 0 0 0 0 -4.9860 13.0964 2.0954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 20 2 0 0 0 13 14 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 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04225078 > 17.9321 > 9.91666e-05 > 1 > ZINC04225078-1925 $$$$ ZINC04225078 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.0858 -1.9511 -1.9685 C 0 0 0 0 0 0 1.2699 -1.0639 -0.7343 C 0 0 0 0 0 0 0.1642 -0.1844 -0.6233 O 0 0 0 0 0 0 0.1159 0.6919 0.3981 C 0 0 0 0 0 0 0.9916 0.7819 1.2597 O 0 0 0 0 0 0 -1.1088 1.5455 0.3775 C 0 0 0 0 0 0 -2.0913 1.4224 -0.6345 C 0 0 0 0 0 0 -3.2365 2.2426 -0.6256 C 0 0 0 0 0 0 -3.4141 3.2024 0.3908 C 0 0 0 0 0 0 -2.4442 3.3251 1.4084 C 0 0 0 0 0 0 -1.3002 2.5040 1.3984 C 0 0 0 0 0 0 -4.5102 3.9825 0.3873 N 0 0 0 0 0 0 -4.7004 5.3453 0.3221 C 0 0 0 0 0 0 -5.8937 5.8426 0.2735 N 0 0 0 0 0 0 -2.6443 5.6963 0.3177 H 0 0 0 0 0 0 -6.0195 7.2424 0.2106 C 0 0 0 0 0 0 -7.1134 7.8012 0.1554 O 0 0 0 0 0 0 -4.7597 8.0824 0.2031 C 0 0 0 0 0 0 -3.6021 7.4862 0.2448 N 0 0 0 0 0 0 -3.5528 6.1405 0.3000 N 0 0 0 0 0 0 -4.9015 9.5862 0.1464 C 0 0 0 0 0 0 -3.6115 10.3460 0.0992 C 0 0 0 0 0 0 -2.8014 10.7685 -0.9193 C 0 0 0 0 0 0 -1.7125 11.4511 -0.3095 C 0 0 0 0 0 0 -1.9401 11.3972 1.0362 C 0 0 0 0 0 0 -3.0948 10.7284 1.3014 O 0 0 0 0 0 0 0.1739 -2.5438 -1.8929 H 0 0 0 0 0 0 1.0237 -1.3515 -2.8769 H 0 0 0 0 0 0 1.9236 -2.6395 -2.0791 H 0 0 0 0 0 0 2.1937 -0.4893 -0.8179 H 0 0 0 0 0 0 1.3458 -1.6790 0.1637 H 0 0 0 0 0 0 -1.9780 0.6983 -1.4289 H 0 0 0 0 0 0 -3.9689 2.1320 -1.4133 H 0 0 0 0 0 0 -2.5741 4.0387 2.2106 H 0 0 0 0 0 0 -0.5670 2.6084 2.1867 H 0 0 0 0 0 0 -5.3639 3.4587 0.2567 H 0 0 0 0 0 0 -5.5002 9.8501 -0.7256 H 0 0 0 0 0 0 -5.4814 9.9164 1.0087 H 0 0 0 0 0 0 -2.9718 10.6041 -1.9735 H 0 0 0 0 0 0 -0.8696 11.9229 -0.7932 H 0 0 0 0 0 0 -1.4108 11.7646 1.9038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 20 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04225078 > 17.1111 > 8.32677e-05 > 1 > ZINC04225078-1926 $$$$ ZINC04225078 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.0102 -3.0576 -1.1382 C 0 0 0 0 0 0 0.8152 -1.7628 -0.9967 C 0 0 0 0 0 0 -0.0691 -0.6934 -0.7100 O 0 0 0 0 0 0 0.4266 0.5487 -0.5457 C 0 0 0 0 0 0 1.6263 0.8171 -0.6278 O 0 0 0 0 0 0 -0.6280 1.5631 -0.2527 C 0 0 0 0 0 0 -1.9965 1.2156 -0.1530 C 0 0 0 0 0 0 -2.9674 2.1983 0.1237 C 0 0 0 0 0 0 -2.5933 3.5466 0.2984 C 0 0 0 0 0 0 -1.2281 3.8957 0.2097 C 0 0 0 0 0 0 -0.2570 2.9136 -0.0665 C 0 0 0 0 0 0 -3.5483 4.4536 0.5820 N 0 0 0 0 0 0 -3.7884 5.7518 0.2053 C 0 0 0 0 0 0 -4.9441 6.2453 0.6516 N 0 0 0 0 0 0 -6.8227 7.4739 1.2948 H 0 0 0 0 0 0 -5.2033 7.5164 0.2911 C 0 0 0 0 0 0 -6.3727 8.0697 0.7176 O 0 0 0 0 0 0 -4.2881 8.2351 -0.5101 C 0 0 0 0 0 0 -3.1384 7.6508 -0.9262 N 0 0 0 0 0 0 -2.8889 6.3847 -0.5608 N 0 0 0 0 0 0 -4.5253 9.6745 -0.9305 C 0 0 0 0 0 0 -4.0463 10.6486 0.0969 C 0 0 0 0 0 0 -2.8943 10.7604 0.8265 C 0 0 0 0 0 0 -3.0460 11.9147 1.6437 C 0 0 0 0 0 0 -4.2793 12.4235 1.3508 C 0 0 0 0 0 0 -4.9010 11.6635 0.4085 O 0 0 0 0 0 0 -0.5288 -3.2863 -0.2186 H 0 0 0 0 0 0 -0.7182 -2.9797 -1.9455 H 0 0 0 0 0 0 0.6664 -3.8993 -1.3597 H 0 0 0 0 0 0 1.3604 -1.5555 -1.9188 H 0 0 0 0 0 0 1.5495 -1.8612 -0.1958 H 0 0 0 0 0 0 -2.3178 0.1931 -0.2879 H 0 0 0 0 0 0 -4.0042 1.9025 0.1917 H 0 0 0 0 0 0 -0.9092 4.9182 0.3528 H 0 0 0 0 0 0 0.7815 3.2060 -0.1351 H 0 0 0 0 0 0 -4.3543 4.0724 1.0441 H 0 0 0 0 0 0 -4.0186 9.8628 -1.8771 H 0 0 0 0 0 0 -5.5891 9.8204 -1.1198 H 0 0 0 0 0 0 -2.0483 10.0890 0.7756 H 0 0 0 0 0 0 -2.3420 12.3215 2.3552 H 0 0 0 0 0 0 -4.8430 13.2762 1.7013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 21 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04225078 > -23.3951 > 0.000160571 > 1 > ZINC04225078-1927 $$$$ ZINC04229215 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.5987 3.0079 -1.9965 C 0 0 0 0 0 0 1.4860 1.6236 -1.3921 C 0 0 0 0 0 0 0.2311 0.9802 -1.3247 C 0 0 0 0 0 0 0.1274 -0.3080 -0.7622 C 0 0 0 0 0 0 1.2807 -0.9467 -0.2669 C 0 0 0 0 0 0 2.5339 -0.3062 -0.3219 C 0 0 0 0 0 0 2.6364 0.9798 -0.8878 C 0 0 0 0 0 0 1.1620 -2.6018 0.4135 S 0 0 0 0 0 0 2.2280 -2.7876 1.4076 O 0 0 0 0 0 0 -0.2403 -2.8783 0.7560 O 0 0 0 0 0 0 1.5411 -3.6101 -0.9295 N 0 0 1 0 0 0 2.7279 -3.3801 -1.6252 N 0 0 0 0 0 0 2.4971 -2.9210 -2.8065 C 0 0 0 0 0 0 3.4383 -2.4834 -3.8366 C 0 0 0 0 0 0 2.9894 -2.0336 -5.0294 C 0 0 0 0 0 0 3.9266 -1.5915 -6.0618 C 0 0 0 0 0 0 3.5054 -1.1144 -7.3184 C 0 0 0 0 0 0 4.4637 -0.7048 -8.2673 C 0 0 0 0 0 0 5.8381 -0.7723 -7.9601 C 0 0 0 0 0 0 6.2604 -1.2494 -6.7031 C 0 0 0 0 0 0 5.3009 -1.6584 -5.7554 C 0 0 0 0 0 0 5.6993 -2.1413 -4.4826 N 0 0 0 0 0 0 6.6839 -2.1811 -4.2755 H 0 0 0 0 0 0 4.8778 -2.5532 -3.4965 C 0 0 0 0 0 0 5.3864 -2.9253 -2.4428 O 0 0 0 0 0 0 1.5209 3.7661 -1.2168 H 0 0 0 0 0 0 2.5562 3.1336 -2.5031 H 0 0 0 0 0 0 0.8077 3.1835 -2.7262 H 0 0 0 0 0 0 -0.6552 1.4704 -1.7018 H 0 0 0 0 0 0 -0.8276 -0.8105 -0.7081 H 0 0 0 0 0 0 3.4089 -0.8154 0.0581 H 0 0 0 0 0 0 3.6008 1.4659 -0.9326 H 0 0 0 0 0 0 1.5105 -4.5768 -0.6083 H 0 0 0 0 0 0 1.4656 -2.8114 -3.1490 H 0 0 0 0 0 0 1.9347 -1.9861 -5.2585 H 0 0 0 0 0 0 2.4535 -1.0613 -7.5583 H 0 0 0 0 0 0 4.1441 -0.3387 -9.2326 H 0 0 0 0 0 0 6.5697 -0.4578 -8.6905 H 0 0 0 0 0 0 7.3155 -1.2978 -6.4764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 M END > ZINC04229215 > 15.5136 > 0.00010447 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC04229215-1928 $$$$ ZINC04229215 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 1.4550 3.1009 -1.8091 C 0 0 0 0 0 0 1.3884 1.6891 -1.2642 C 0 0 0 0 0 0 0.1502 1.0144 -1.1954 C 0 0 0 0 0 0 0.0889 -0.2985 -0.6866 C 0 0 0 0 0 0 1.2677 -0.9306 -0.2462 C 0 0 0 0 0 0 2.5051 -0.2600 -0.3035 C 0 0 0 0 0 0 2.5649 1.0513 -0.8154 C 0 0 0 0 0 0 1.1973 -2.6138 0.3670 S 0 0 0 0 0 0 2.3591 -2.8546 1.2345 O 0 0 0 0 0 0 -0.1660 -2.9022 0.8336 O 0 0 0 0 0 0 1.4373 -3.5532 -1.0557 N 0 0 1 0 0 0 2.6103 -3.3753 -1.7837 N 0 0 0 0 0 0 2.3675 -2.8623 -2.9377 C 0 0 0 0 0 0 3.4324 -2.4935 -3.8898 C 0 0 0 0 0 0 3.0372 -2.0661 -5.1744 C 0 0 0 0 0 0 4.0140 -1.6914 -6.1152 C 0 0 0 0 0 0 3.6370 -1.2633 -7.4058 C 0 0 0 0 0 0 4.6253 -0.8915 -8.3367 C 0 0 0 0 0 0 5.9845 -0.9479 -7.9765 C 0 0 0 0 0 0 6.3501 -1.3761 -6.6856 C 0 0 0 0 0 0 5.3793 -1.7532 -5.7381 C 0 0 0 0 0 0 5.7570 -2.1568 -4.5110 N 0 0 0 0 0 0 4.5801 -3.1771 -1.8355 H 0 0 0 0 0 0 4.8246 -2.5167 -3.6102 C 0 0 0 0 0 0 5.2963 -2.9003 -2.3925 O 0 0 0 0 0 0 1.3651 3.8223 -0.9966 H 0 0 0 0 0 0 2.4024 3.2762 -2.3201 H 0 0 0 0 0 0 0.6507 3.2849 -2.5220 H 0 0 0 0 0 0 -0.7558 1.4998 -1.5298 H 0 0 0 0 0 0 -0.8527 -0.8255 -0.6310 H 0 0 0 0 0 0 3.4003 -0.7596 0.0383 H 0 0 0 0 0 0 3.5162 1.5626 -0.8604 H 0 0 0 0 0 0 1.3077 -4.5350 -0.8127 H 0 0 0 0 0 0 1.3367 -2.6733 -3.2480 H 0 0 0 0 0 0 1.9920 -2.0240 -5.4422 H 0 0 0 0 0 0 2.5955 -1.2182 -7.6889 H 0 0 0 0 0 0 4.3430 -0.5630 -9.3283 H 0 0 0 0 0 0 6.7470 -0.6638 -8.6880 H 0 0 0 0 0 0 7.3906 -1.4220 -6.4021 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 M END > ZINC04229215 > -19.9319 > 9.35107e-05 > 1 > 11_R_8_12_33 > 11_R_8_12_33 > ZINC04229215-1929 $$$$ ZINC04239409 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.5362 1.2345 -0.2251 C 0 0 0 0 0 0 1.2770 1.9174 0.0818 N 0 0 0 0 0 0 1.3886 3.0079 1.0563 C 0 0 0 0 0 0 0.1114 1.4582 -0.4376 C 0 0 0 0 0 0 0.0420 0.4082 -1.0757 O 0 0 0 0 0 0 -1.1477 2.2524 -0.2099 C 0 0 0 0 0 0 -1.2187 3.6272 -0.5274 C 0 0 0 0 0 0 -2.4163 4.3422 -0.3352 C 0 0 0 0 0 0 -3.5705 3.6981 0.1627 C 0 0 0 0 0 0 -3.5042 2.3175 0.4489 C 0 0 0 0 0 0 -2.3074 1.6004 0.2585 C 0 0 0 0 0 0 -4.8247 4.4463 0.3645 C 0 0 0 0 0 0 -5.9910 4.1220 -0.3516 C 0 0 0 0 0 0 -7.1472 4.7853 -0.1988 N 0 0 0 0 0 0 -7.1444 5.7832 0.6719 C 0 0 0 0 0 0 -6.1196 6.1843 1.4110 N 0 0 0 0 0 0 -4.9678 5.5197 1.2609 C 0 0 0 0 0 0 -3.9314 5.9099 2.0215 N 0 0 0 0 0 0 -3.8960 7.0443 2.9305 C 0 0 0 0 0 0 -2.5972 7.0830 3.7457 C 0 0 0 0 0 0 -2.5335 8.2416 4.6834 C 0 0 0 0 0 0 -1.7203 9.3546 4.6870 C 0 0 0 0 0 0 -2.0371 10.1658 5.7777 N 0 0 0 0 0 0 -3.0236 9.5271 6.3922 C 0 0 0 0 0 0 -3.3574 8.3831 5.7905 N 0 0 0 0 0 0 -4.0834 7.7500 6.0930 H 0 0 0 0 0 0 2.5948 0.9714 -1.2830 H 0 0 0 0 0 0 3.4048 1.8545 -0.0018 H 0 0 0 0 0 0 2.6153 0.3133 0.3535 H 0 0 0 0 0 0 0.5143 3.0698 1.7061 H 0 0 0 0 0 0 2.2490 2.8683 1.7117 H 0 0 0 0 0 0 1.5105 3.9642 0.5474 H 0 0 0 0 0 0 -0.3565 4.1366 -0.9330 H 0 0 0 0 0 0 -2.4481 5.3931 -0.5881 H 0 0 0 0 0 0 -4.3745 1.7944 0.8196 H 0 0 0 0 0 0 -2.2770 0.5407 0.4717 H 0 0 0 0 0 0 -5.9936 3.3124 -1.0667 H 0 0 0 0 0 0 -8.0724 6.3206 0.7967 H 0 0 0 0 0 0 -3.0864 5.3734 1.8944 H 0 0 0 0 0 0 -4.0069 7.9626 2.3517 H 0 0 0 0 0 0 -4.7574 6.9891 3.5977 H 0 0 0 0 0 0 -2.4878 6.1578 4.3131 H 0 0 0 0 0 0 -1.7426 7.1275 3.0691 H 0 0 0 0 0 0 -0.9376 9.6338 3.9958 H 0 0 0 0 0 0 -3.5048 9.8968 7.2865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC04239409 > -72.4578 > 0.000122934 > 1 > ZINC04239409-1930 $$$$ ZINC04249870 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.0698 0.0243 -1.7377 C 0 0 0 0 0 0 1.6225 0.4739 -0.3571 C 0 0 0 0 0 0 1.8537 -0.3881 0.7343 C 0 0 0 0 0 0 1.4463 -0.0235 2.0279 C 0 0 0 0 0 0 0.8034 1.2070 2.2418 C 0 0 0 0 0 0 0.5729 2.0924 1.1629 C 0 0 0 0 0 0 0.9827 1.7245 -0.1466 C 0 0 0 0 0 0 0.7275 2.6804 -1.3094 C 0 0 0 0 0 0 -0.1041 3.3323 1.3288 N 0 0 0 0 0 0 -0.2718 4.0924 2.4246 C 0 0 0 0 0 0 0.1479 3.8101 3.5438 O 0 0 0 0 0 0 -1.0412 5.3987 2.2290 C 0 0 0 0 0 0 -1.1883 5.9397 0.4883 S 0 0 0 0 0 0 -2.0178 7.4803 0.7308 C 0 0 0 0 0 0 -2.5567 7.8417 1.9068 N 0 0 0 0 0 0 -3.1165 9.0870 1.7174 N 0 0 0 0 0 0 -2.8588 9.3473 0.4432 C 0 0 0 0 0 0 -2.1871 8.4133 -0.2422 N 0 0 0 0 0 0 -1.8481 8.5659 -1.6107 C 0 0 0 0 0 0 -2.2419 9.7204 -2.2064 C 0 0 0 0 0 0 -2.9803 10.7788 -1.5080 C 0 0 0 0 0 0 -3.3430 11.8254 -2.0341 O 0 0 0 0 0 0 -3.2467 10.5285 -0.2149 N 0 0 0 0 0 0 -3.7512 11.2194 0.3172 H 0 0 0 0 0 0 -1.0826 7.4692 -2.3303 C 0 0 0 0 0 0 1.2354 0.0473 -2.4390 H 0 0 0 0 0 0 2.8635 0.6718 -2.1113 H 0 0 0 0 0 0 2.4553 -0.9954 -1.7197 H 0 0 0 0 0 0 2.3427 -1.3402 0.5866 H 0 0 0 0 0 0 1.6204 -0.6905 2.8594 H 0 0 0 0 0 0 0.4863 1.4466 3.2456 H 0 0 0 0 0 0 -0.3346 2.6947 -1.5546 H 0 0 0 0 0 0 1.0358 3.6932 -1.0484 H 0 0 0 0 0 0 1.2741 2.4181 -2.2129 H 0 0 0 0 0 0 -0.4521 3.7582 0.4836 H 0 0 0 0 0 0 -2.0362 5.2738 2.6575 H 0 0 0 0 0 0 -0.5404 6.1782 2.8048 H 0 0 0 0 0 0 -2.0072 9.8848 -3.2481 H 0 0 0 0 0 0 -0.8975 7.7410 -3.3701 H 0 0 0 0 0 0 -0.1147 7.2982 -1.8582 H 0 0 0 0 0 0 -1.6486 6.5372 -2.3300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04249870 > -20.8038 > 0.000110204 > 1 > ZINC04249870-1931 $$$$ ZINC04252233 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -0.0031 0.9481 0.0170 C 0 0 0 0 0 0 -0.6791 1.4962 1.1393 O 0 0 0 0 0 0 -0.7559 2.8655 1.2477 C 0 0 0 0 0 0 -0.2058 3.7748 0.3059 C 0 0 0 0 0 0 -0.3286 5.1690 0.4912 C 0 0 0 0 0 0 -1.0010 5.6831 1.6173 C 0 0 0 0 0 0 -1.5470 4.7591 2.5530 C 0 0 0 0 0 0 -1.4303 3.3697 2.3772 C 0 0 0 0 0 0 -2.1242 5.5698 3.5144 N 0 0 0 0 0 0 -2.6162 5.3122 4.3537 H 0 0 0 0 0 0 -1.9134 6.8392 3.1419 C 0 0 0 0 0 0 -1.2414 6.9910 2.0013 N 0 0 0 0 0 0 -2.5159 8.1504 4.1356 S 0 0 0 0 0 0 -1.7856 9.5490 3.2227 C 0 0 0 0 0 0 -2.0566 10.9322 3.8329 C 0 0 0 0 0 0 -2.4385 10.9790 5.0035 O 0 0 0 0 0 0 -1.8637 12.0488 3.0763 N 0 0 0 0 0 0 -1.1151 11.9965 1.8003 C 0 0 0 0 0 0 -0.0177 13.0633 1.7089 C 0 0 0 0 0 0 0.9647 12.8861 0.9970 O 0 0 0 0 0 0 -0.1794 14.1840 2.4175 N 0 0 0 0 0 0 -1.3152 14.4318 3.2186 C 0 0 0 0 0 0 -2.1860 13.3663 3.5563 C 0 0 0 0 0 0 -3.3401 13.6483 4.3283 C 0 0 0 0 0 0 -3.5953 14.9578 4.7792 C 0 0 0 0 0 0 -2.7067 16.0017 4.4603 C 0 0 0 0 0 0 -1.5659 15.7400 3.6791 C 0 0 0 0 0 0 -0.0278 -0.1397 0.0784 H 0 0 0 0 0 0 1.0440 1.2532 -0.0055 H 0 0 0 0 0 0 -0.4850 1.2364 -0.9181 H 0 0 0 0 0 0 0.3181 3.4263 -0.5715 H 0 0 0 0 0 0 0.0914 5.8560 -0.2264 H 0 0 0 0 0 0 -1.8493 2.6821 3.0952 H 0 0 0 0 0 0 -0.7072 9.3967 3.1716 H 0 0 0 0 0 0 -2.1835 9.5168 2.2082 H 0 0 0 0 0 0 -0.6222 11.0468 1.6006 H 0 0 0 0 0 0 -1.8159 12.1577 0.9812 H 0 0 0 0 0 0 0.5209 14.9026 2.3229 H 0 0 0 0 0 0 -4.0371 12.8647 4.5896 H 0 0 0 0 0 0 -4.4735 15.1585 5.3761 H 0 0 0 0 0 0 -2.9035 17.0042 4.8120 H 0 0 0 0 0 0 -0.8957 16.5503 3.4314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04252233 > -32.2495 > 6.53961e-05 > 1 > ZINC04252233-1932 $$$$ ZINC04252423 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -0.2273 1.1513 -0.0555 C 0 0 0 0 0 0 -0.6648 1.6836 1.1863 O 0 0 0 0 0 0 -0.0733 1.2187 2.3381 C 0 0 0 0 0 0 0.9556 0.2406 2.3708 C 0 0 0 0 0 0 1.5107 -0.1830 3.5978 C 0 0 0 0 0 0 1.0516 0.3592 4.8143 C 0 0 0 0 0 0 0.0195 1.3389 4.7654 C 0 0 0 0 0 0 -0.5393 1.7672 3.5492 C 0 0 0 0 0 0 -0.1933 1.6566 6.0954 N 0 0 0 0 0 0 -0.8457 2.3091 6.4964 H 0 0 0 0 0 0 0.6515 0.9116 6.8213 C 0 0 0 0 0 0 1.4402 0.1017 6.1172 N 0 0 0 0 0 0 0.6617 1.0580 8.5719 S 0 0 0 0 0 0 1.8356 -0.2707 8.9767 C 0 0 0 0 0 0 2.0531 -0.4161 10.4749 C 0 0 0 0 0 0 1.5192 -1.4472 11.1571 C 0 0 0 0 0 0 1.6952 -1.6168 12.6154 C 0 0 0 0 0 0 1.2058 -2.5652 13.2234 O 0 0 0 0 0 0 2.4354 -0.6582 13.2480 O 0 0 0 0 0 0 3.0014 0.4136 12.5918 C 0 0 0 0 0 0 2.8476 0.5938 11.1977 C 0 0 0 0 0 0 3.4542 1.7070 10.5705 C 0 0 0 0 0 0 4.2021 2.6314 11.3246 C 0 0 0 0 0 0 4.3512 2.4489 12.7123 C 0 0 0 0 0 0 3.7518 1.3421 13.3414 C 0 0 0 0 0 0 5.0734 3.3370 13.4534 O 0 0 0 0 0 0 -0.3987 0.0754 -0.1105 H 0 0 0 0 0 0 0.8295 1.3594 -0.2280 H 0 0 0 0 0 0 -0.7906 1.6161 -0.8645 H 0 0 0 0 0 0 1.3383 -0.2025 1.4636 H 0 0 0 0 0 0 2.2919 -0.9263 3.6184 H 0 0 0 0 0 0 -1.3211 2.5103 3.5281 H 0 0 0 0 0 0 1.4250 -1.1988 8.5763 H 0 0 0 0 0 0 2.7895 -0.1164 8.4712 H 0 0 0 0 0 0 0.9271 -2.1938 10.6497 H 0 0 0 0 0 0 3.3504 1.8705 9.5086 H 0 0 0 0 0 0 4.6548 3.4762 10.8263 H 0 0 0 0 0 0 3.8678 1.2024 14.4063 H 0 0 0 0 0 0 5.4374 4.0527 12.9555 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 M END > ZINC04252423 > -26.8782 > 5.95244e-05 > 1 > ZINC04252423-1933 $$$$ ZINC04257391 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.3753 -1.8352 6.9190 C 0 0 0 0 0 0 -5.2827 -1.4497 7.8000 N 0 0 0 0 0 0 -4.1112 -0.8981 7.4243 C 0 0 0 0 0 0 -3.1201 -0.5551 8.3614 C 0 0 0 0 0 0 -3.2556 -0.7518 9.7564 C 0 0 0 0 0 0 -2.2103 -0.3778 10.6226 C 0 0 0 0 0 0 -1.0345 0.1900 10.0993 C 0 0 0 0 0 0 -0.9082 0.3817 8.7103 C 0 0 0 0 0 0 -1.9421 0.0147 7.8272 C 0 0 0 0 0 0 -1.7945 0.2083 6.5094 N 0 0 0 0 0 0 -2.7934 -0.1490 5.7051 C 0 0 0 0 0 0 -3.9371 -0.6933 6.1134 N 0 0 0 0 0 0 -2.6187 0.0718 4.2492 C 0 0 0 0 0 0 -3.6375 -0.2834 3.3325 C 0 0 0 0 0 0 -3.4675 -0.0690 1.9518 C 0 0 0 0 0 0 -2.2755 0.4989 1.4674 C 0 0 0 0 0 0 -1.2432 0.8563 2.3621 C 0 0 0 0 0 0 -1.4261 0.6444 3.7441 C 0 0 0 0 0 0 -0.0831 1.3996 1.9453 N 0 0 0 0 0 0 0.5612 1.5998 0.3620 S 0 0 0 0 0 0 1.8890 2.1907 0.5632 O 0 0 0 0 0 0 -0.4686 2.2784 -0.4340 O 0 0 0 0 0 0 0.7619 -0.1078 -0.2310 C 0 0 0 0 0 0 -6.0378 -2.5826 6.1997 H 0 0 0 0 0 0 -7.2042 -2.2537 7.4899 H 0 0 0 0 0 0 -6.7392 -0.9695 6.3639 H 0 0 0 0 0 0 -5.4177 -1.6000 8.7853 H 0 0 0 0 0 0 -4.1509 -1.1858 10.1730 H 0 0 0 0 0 0 -2.3093 -0.5258 11.6903 H 0 0 0 0 0 0 -0.2306 0.4786 10.7613 H 0 0 0 0 0 0 -0.0103 0.8170 8.3006 H 0 0 0 0 0 0 -4.5605 -0.7193 3.6874 H 0 0 0 0 0 0 -4.2564 -0.3352 1.2635 H 0 0 0 0 0 0 -2.1795 0.6670 0.4052 H 0 0 0 0 0 0 -0.6404 0.9193 4.4321 H 0 0 0 0 0 0 0.4985 1.8093 2.6593 H 0 0 0 0 0 0 1.4272 -0.6413 0.4435 H 0 0 0 0 0 0 -0.2086 -0.5949 -0.2734 H 0 0 0 0 0 0 1.1987 -0.0702 -1.2268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 12 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 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 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 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04257391 > -150.216 > 0.000114238 > 1 > ZINC04257391-1934 $$$$ ZINC04257400 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.5561 0.9508 2.2980 C 0 0 0 0 0 0 0.6573 -0.1255 1.1399 S 0 0 0 0 0 0 1.3049 -0.0536 -0.1745 O 0 0 0 0 0 0 0.3703 -1.4115 1.7862 O 0 0 0 0 0 0 -0.8511 0.6789 0.9370 N 0 0 0 0 0 0 -1.8574 0.8996 1.8056 C 0 0 0 0 0 0 -2.9501 1.6815 1.3788 C 0 0 0 0 0 0 -4.0210 1.9416 2.2526 C 0 0 0 0 0 0 -4.0088 1.4177 3.5584 C 0 0 0 0 0 0 -2.9293 0.6266 4.0080 C 0 0 0 0 0 0 -1.8590 0.3771 3.1195 C 0 0 0 0 0 0 -2.9221 0.0700 5.3732 C 0 0 0 0 0 0 -1.7614 0.1288 6.1736 C 0 0 0 0 0 0 -1.7592 -0.3995 7.4782 C 0 0 0 0 0 0 -2.9088 -1.0027 8.0186 C 0 0 0 0 0 0 -4.0746 -1.0691 7.2219 C 0 0 0 0 0 0 -4.0781 -0.5364 5.9109 C 0 0 0 0 0 0 -5.1924 -1.6888 7.8152 C 0 0 0 0 0 0 -5.1431 -2.1736 9.0636 N 0 0 0 0 0 0 -3.9962 -2.0543 9.7168 C 0 0 0 0 0 0 -2.8821 -1.4962 9.2636 N 0 0 0 0 0 0 -6.3618 -1.8183 7.1541 N 0 0 0 0 0 0 -7.5803 -2.4384 7.6493 C 0 0 0 0 0 0 -7.8858 -2.0332 8.6132 H 0 0 0 0 0 0 -7.8265 -3.9039 7.3870 C 0 0 0 0 0 0 -8.6527 -2.8572 6.6728 C 0 0 0 0 0 0 1.6537 1.9408 1.8590 H 0 0 0 0 0 0 1.0186 1.0017 3.2406 H 0 0 0 0 0 0 2.5430 0.5214 2.4593 H 0 0 0 0 0 0 -1.0320 0.9208 -0.0245 H 0 0 0 0 0 0 -2.9770 2.0931 0.3800 H 0 0 0 0 0 0 -4.8531 2.5457 1.9213 H 0 0 0 0 0 0 -4.8347 1.6333 4.2212 H 0 0 0 0 0 0 -1.0470 -0.2478 3.4585 H 0 0 0 0 0 0 -0.8643 0.5908 5.7889 H 0 0 0 0 0 0 -0.8697 -0.3499 8.0866 H 0 0 0 0 0 0 -4.9631 -0.5962 5.2978 H 0 0 0 0 0 0 -3.9674 -2.4497 10.7215 H 0 0 0 0 0 0 -6.3945 -1.4511 6.2192 H 0 0 0 0 0 0 -7.0848 -4.4484 6.8055 H 0 0 0 0 0 0 -8.3132 -4.4776 8.1735 H 0 0 0 0 0 0 -9.6897 -2.7463 6.9848 H 0 0 0 0 0 0 -8.4696 -2.7199 5.6090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 34 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04257400 > -133.203 > 7.96567e-05 > 1 > ZINC04257400-1935 $$$$ ZINC04257438 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.4702 -2.6796 7.6245 C 0 0 0 0 0 0 -6.2829 -2.0066 7.1183 N 0 0 0 0 0 0 -5.1283 -1.8165 7.7883 C 0 0 0 0 0 0 -4.0309 -1.1579 7.2008 C 0 0 0 0 0 0 -4.0414 -0.6413 5.8838 C 0 0 0 0 0 0 -2.9057 0.0070 5.3518 C 0 0 0 0 0 0 -1.7580 0.1241 6.1648 C 0 0 0 0 0 0 -1.7492 -0.3875 7.4761 C 0 0 0 0 0 0 -2.8790 -1.0318 8.0108 C 0 0 0 0 0 0 -2.8477 -1.5078 9.2629 N 0 0 0 0 0 0 -3.9441 -2.1058 9.7090 C 0 0 0 0 0 0 -5.0767 -2.2834 9.0426 N 0 0 0 0 0 0 -2.9201 0.5475 3.9800 C 0 0 0 0 0 0 -4.0294 1.2819 3.5070 C 0 0 0 0 0 0 -4.0483 1.7905 2.1953 C 0 0 0 0 0 0 -2.9543 1.5719 1.3387 C 0 0 0 0 0 0 -1.8320 0.8474 1.7891 C 0 0 0 0 0 0 -1.8272 0.3392 3.1085 C 0 0 0 0 0 0 -0.8042 0.6655 0.9368 N 0 0 0 0 0 0 0.7436 -0.0497 1.1735 S 0 0 0 0 0 0 1.4081 0.0443 -0.1310 O 0 0 0 0 0 0 0.5189 -1.3426 1.8305 O 0 0 0 0 0 0 1.5607 1.0885 2.3330 C 0 0 0 0 0 0 -8.2579 -2.6951 6.8713 H 0 0 0 0 0 0 -7.2351 -3.7083 7.9010 H 0 0 0 0 0 0 -7.8483 -2.1683 8.5108 H 0 0 0 0 0 0 -6.3123 -1.6939 6.1629 H 0 0 0 0 0 0 -4.9177 -0.7453 5.2642 H 0 0 0 0 0 0 -0.8767 0.6191 5.7849 H 0 0 0 0 0 0 -0.8703 -0.2926 8.0942 H 0 0 0 0 0 0 -3.9120 -2.4866 10.7191 H 0 0 0 0 0 0 -4.8735 1.4652 4.1564 H 0 0 0 0 0 0 -4.9034 2.3508 1.8461 H 0 0 0 0 0 0 -2.9868 1.9710 0.3352 H 0 0 0 0 0 0 -0.9916 -0.2432 3.4651 H 0 0 0 0 0 0 -0.9833 0.8853 -0.0303 H 0 0 0 0 0 0 1.6093 2.0776 1.8840 H 0 0 0 0 0 0 1.0058 1.1190 3.2663 H 0 0 0 0 0 0 2.5676 0.7177 2.5150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 12 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 28 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 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 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 19 1 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 22 2 0 0 0 20 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC04257438 > -145.707 > 0.000119362 > 1 > ZINC04257438-1936 $$$$ ZINC04262754 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.5189 2.5202 -0.8870 C 0 0 0 0 0 0 2.4129 1.5938 -0.4246 C 0 0 0 0 0 0 2.5751 0.1980 -0.5123 C 0 0 0 0 0 0 1.5433 -0.6585 -0.0864 C 0 0 0 0 0 0 0.3415 -0.1309 0.4317 C 0 0 0 0 0 0 0.1739 1.2724 0.5265 C 0 0 0 0 0 0 1.2137 2.1263 0.0900 C 0 0 0 0 0 0 -0.9837 1.7630 1.0189 N 0 0 0 0 0 0 -1.2095 3.0607 1.2766 N 0 0 0 0 0 0 -2.3848 3.6097 1.4060 C 0 0 0 0 0 0 -2.4175 4.9311 1.9590 C 0 0 0 0 0 0 -2.3762 5.9982 2.4142 N 0 0 0 0 0 0 -3.7275 3.0715 1.0367 C 0 0 0 0 0 0 -3.6597 1.8323 0.3813 N 0 0 0 0 0 0 -2.7345 1.4940 0.1518 H 0 0 0 0 0 0 -4.7039 1.1004 -0.0194 C 0 0 0 0 0 0 -4.5695 0.0030 -0.5557 O 0 0 0 0 0 0 -6.0404 1.7217 0.2352 C 0 0 0 0 0 0 -7.2399 1.0794 -0.1362 C 0 0 0 0 0 0 -8.4760 1.7067 0.1145 C 0 0 0 0 0 0 -8.5095 2.9718 0.7335 C 0 0 0 0 0 0 -7.3099 3.6116 1.1037 C 0 0 0 0 0 0 -6.0685 2.9907 0.8573 C 0 0 0 0 0 0 -4.8834 3.6398 1.2414 N 0 0 0 0 0 0 -0.7564 -1.0889 0.8682 C 0 0 0 0 0 0 3.3618 2.8033 -1.9280 H 0 0 0 0 0 0 3.5423 3.4282 -0.2836 H 0 0 0 0 0 0 4.4935 2.0382 -0.8050 H 0 0 0 0 0 0 3.4887 -0.2220 -0.9087 H 0 0 0 0 0 0 1.6815 -1.7270 -0.1643 H 0 0 0 0 0 0 1.1001 3.1988 0.1491 H 0 0 0 0 0 0 -1.5290 1.0464 1.4844 H 0 0 0 0 0 0 -7.2103 0.1100 -0.6140 H 0 0 0 0 0 0 -9.3972 1.2183 -0.1693 H 0 0 0 0 0 0 -9.4572 3.4536 0.9253 H 0 0 0 0 0 0 -7.3462 4.5816 1.5791 H 0 0 0 0 0 0 -1.6717 -0.9081 0.3029 H 0 0 0 0 0 0 -0.4665 -2.1267 0.7014 H 0 0 0 0 0 0 -0.9683 -0.9707 1.9311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04262754 > 41.7137 > 0.0001002 > 1 > ZINC04262754-1937 $$$$ ZINC04262754 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.9888 2.4008 0.2550 C 0 0 0 0 0 0 2.7554 1.5299 0.1325 C 0 0 0 0 0 0 2.8800 0.1670 -0.1997 C 0 0 0 0 0 0 1.7310 -0.6374 -0.3151 C 0 0 0 0 0 0 0.4487 -0.0889 -0.1015 C 0 0 0 0 0 0 0.3167 1.2813 0.2307 C 0 0 0 0 0 0 1.4761 2.0827 0.3446 C 0 0 0 0 0 0 -0.9155 1.7916 0.4307 N 0 0 0 0 0 0 -1.1964 3.0570 0.7483 N 0 0 0 0 0 0 -2.4161 3.4657 0.9238 C 0 0 0 0 0 0 -2.5812 4.8470 1.2613 C 0 0 0 0 0 0 -2.8608 5.9390 1.5378 N 0 0 0 0 0 0 -3.6628 2.6301 0.8067 C 0 0 0 0 0 0 -3.7388 1.3565 0.5103 N 0 0 0 0 0 0 -4.7847 4.3623 1.2891 H 0 0 0 0 0 0 -4.9770 0.7107 0.4375 C 0 0 0 0 0 0 -5.0891 -0.4829 0.1624 O 0 0 0 0 0 0 -6.2212 1.5241 0.7104 C 0 0 0 0 0 0 -7.5135 0.9578 0.6599 C 0 0 0 0 0 0 -8.6429 1.7593 0.9225 C 0 0 0 0 0 0 -8.4849 3.1246 1.2354 C 0 0 0 0 0 0 -7.1979 3.6953 1.2872 C 0 0 0 0 0 0 -6.0717 2.8896 1.0238 C 0 0 0 0 0 0 -4.8228 3.3761 1.0582 N 0 0 0 0 0 0 -0.7737 -0.9841 -0.2335 C 0 0 0 0 0 0 4.1969 2.8929 -0.6952 H 0 0 0 0 0 0 3.8468 3.1687 1.0161 H 0 0 0 0 0 0 4.8604 1.8083 0.5344 H 0 0 0 0 0 0 3.8550 -0.2674 -0.3679 H 0 0 0 0 0 0 1.8413 -1.6811 -0.5699 H 0 0 0 0 0 0 1.3879 3.1292 0.5958 H 0 0 0 0 0 0 -1.6809 1.1290 0.3234 H 0 0 0 0 0 0 -7.6429 -0.0883 0.4208 H 0 0 0 0 0 0 -9.6319 1.3251 0.8837 H 0 0 0 0 0 0 -9.3539 3.7345 1.4359 H 0 0 0 0 0 0 -7.0930 4.7434 1.5284 H 0 0 0 0 0 0 -1.4375 -0.6097 -1.0135 H 0 0 0 0 0 0 -0.4952 -2.0056 -0.4922 H 0 0 0 0 0 0 -1.3264 -1.0150 0.7061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 24 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 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 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04262754 > 57.2781 > 9.57307e-05 > 1 > ZINC04262754-1938 $$$$ ZINC04262754 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.9329 2.3127 0.2635 C 0 0 0 0 0 0 2.6640 1.4999 0.1092 C 0 0 0 0 0 0 2.7310 0.1440 -0.2660 C 0 0 0 0 0 0 1.5488 -0.6059 -0.4105 C 0 0 0 0 0 0 0.2906 -0.0091 -0.1834 C 0 0 0 0 0 0 0.2167 1.3542 0.1918 C 0 0 0 0 0 0 1.4088 2.1007 0.3349 C 0 0 0 0 0 0 -0.9927 1.9106 0.4041 N 0 0 0 0 0 0 -1.2250 3.1733 0.7643 N 0 0 0 0 0 0 -2.4324 3.6221 0.9480 C 0 0 0 0 0 0 -2.5175 5.0014 1.3338 C 0 0 0 0 0 0 -2.4961 6.1234 1.6437 N 0 0 0 0 0 0 -3.7489 2.9020 0.8140 C 0 0 0 0 0 0 -3.7584 1.6065 0.4642 N 0 0 0 0 0 0 -5.7361 -0.7256 -0.0744 H 0 0 0 0 0 0 -4.9259 0.9705 0.3456 C 0 0 0 0 0 0 -4.8785 -0.3434 -0.0117 O 0 0 0 0 0 0 -6.1451 1.6245 0.5780 C 0 0 0 0 0 0 -7.4049 0.9911 0.4643 C 0 0 0 0 0 0 -8.5799 1.7251 0.7163 C 0 0 0 0 0 0 -8.4972 3.0820 1.0793 C 0 0 0 0 0 0 -7.2377 3.7013 1.1891 C 0 0 0 0 0 0 -6.0521 2.9857 0.9416 C 0 0 0 0 0 0 -4.8641 3.5937 1.0517 N 0 0 0 0 0 0 -0.9700 -0.8442 -0.3471 C 0 0 0 0 0 0 4.1650 2.8270 -0.6693 H 0 0 0 0 0 0 3.8205 3.0603 1.0493 H 0 0 0 0 0 0 4.7775 1.6748 0.5250 H 0 0 0 0 0 0 3.6872 -0.3264 -0.4448 H 0 0 0 0 0 0 1.6147 -1.6447 -0.6981 H 0 0 0 0 0 0 1.3637 3.1417 0.6191 H 0 0 0 0 0 0 -1.7944 1.2892 0.2748 H 0 0 0 0 0 0 -7.4930 -0.0478 0.1874 H 0 0 0 0 0 0 -9.5488 1.2495 0.6319 H 0 0 0 0 0 0 -9.3974 3.6480 1.2733 H 0 0 0 0 0 0 -7.1660 4.7421 1.4672 H 0 0 0 0 0 0 -1.6139 -0.4149 -1.1156 H 0 0 0 0 0 0 -0.7371 -1.8685 -0.6371 H 0 0 0 0 0 0 -1.5284 -0.8781 0.5890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 3 0 0 0 13 24 2 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 23 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 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04262754 > -16.2205 > 8.05257e-05 > 1 > ZINC04262754-1939 $$$$ ZINC04263628 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -6.7601 5.6286 0.5361 C 0 0 0 0 0 0 -5.8912 4.3786 0.6849 C 0 0 0 0 0 0 -4.7307 4.5434 -0.1176 O 0 0 0 0 0 0 -3.7909 3.5365 -0.1243 C 0 0 0 0 0 0 -3.9108 2.3278 0.5957 C 0 0 0 0 0 0 -2.8960 1.3580 0.5268 C 0 0 0 0 0 0 -1.7315 1.5680 -0.2527 C 0 0 0 0 0 0 -1.6125 2.7783 -1.0019 C 0 0 0 0 0 0 -2.6454 3.7407 -0.9124 C 0 0 0 0 0 0 -0.4485 3.0844 -1.8695 N 0 3 0 0 0 0 -0.2105 4.2617 -2.1189 O 0 0 0 0 0 0 0.2251 2.1585 -2.3162 O 0 5 0 0 0 0 -0.7053 0.5785 -0.3248 N 0 0 0 0 0 0 -0.3905 -0.4096 0.5292 C 0 0 0 0 0 0 -0.9693 -0.6297 1.5892 O 0 0 0 0 0 0 0.8023 -1.2722 0.1302 C 0 0 0 0 0 0 0.3854 -2.4593 -0.7644 C 0 0 2 0 0 0 -0.6156 -2.7886 -0.4781 H 0 0 0 0 0 0 1.3110 -3.6588 -0.5139 C 0 0 0 0 0 0 1.1050 -4.3945 0.4451 O 0 0 0 0 0 0 2.3653 -3.8813 -1.3124 N 0 0 0 0 0 0 2.7814 -3.1222 -2.4366 C 0 0 0 0 0 0 4.0864 -3.3234 -2.9338 C 0 0 0 0 0 0 4.5378 -2.6017 -4.0567 C 0 0 0 0 0 0 3.6845 -1.6808 -4.6950 C 0 0 0 0 0 0 2.3768 -1.4830 -4.2118 C 0 0 0 0 0 0 1.9277 -2.2008 -3.0876 C 0 0 0 0 0 0 0.2865 -1.9606 -2.5108 S 0 0 0 0 0 0 -6.2208 6.5190 0.8597 H 0 0 0 0 0 0 -7.0570 5.7758 -0.5025 H 0 0 0 0 0 0 -7.6664 5.5483 1.1363 H 0 0 0 0 0 0 -6.4544 3.5005 0.3648 H 0 0 0 0 0 0 -5.6154 4.2463 1.7323 H 0 0 0 0 0 0 -4.7727 2.1147 1.2096 H 0 0 0 0 0 0 -3.0417 0.4452 1.0848 H 0 0 0 0 0 0 -2.5644 4.6638 -1.4679 H 0 0 0 0 0 0 -0.0934 0.6585 -1.1294 H 0 0 0 0 0 0 1.5654 -0.6646 -0.3570 H 0 0 0 0 0 0 1.2544 -1.6303 1.0575 H 0 0 0 0 0 0 2.9431 -4.6592 -1.0389 H 0 0 0 0 0 0 4.7531 -4.0279 -2.4577 H 0 0 0 0 0 0 5.5399 -2.7566 -4.4308 H 0 0 0 0 0 0 4.0300 -1.1291 -5.5577 H 0 0 0 0 0 0 1.7178 -0.7824 -4.7041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04263628 > 17_R_28_19_16_18 > 8.57282 > 0.000104043 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC04263628-1940 $$$$ ZINC04263883 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 10.4410 10.5821 -0.5054 C 0 0 0 0 0 0 10.0493 9.2959 0.2290 C 0 0 0 0 0 0 10.7796 9.1823 1.5772 C 0 0 0 0 0 0 8.6419 9.3617 0.4359 O 0 0 0 0 0 0 7.9280 8.2147 0.7162 C 0 0 0 0 0 0 8.4740 6.9077 0.7549 C 0 0 0 0 0 0 7.6546 5.7998 1.0485 C 0 0 0 0 0 0 6.2759 5.9687 1.2961 C 0 0 0 0 0 0 5.7328 7.2737 1.2734 C 0 0 0 0 0 0 6.5542 8.3797 0.9801 C 0 0 0 0 0 0 5.4228 4.7749 1.6184 C 0 0 0 0 0 0 5.9004 3.8097 2.2116 O 0 0 0 0 0 0 4.1739 4.8363 1.1267 N 0 0 0 0 0 0 3.1055 3.9086 1.2544 C 0 0 0 0 0 0 3.0576 2.9004 2.2663 C 0 0 0 0 0 0 1.9613 2.0093 2.3631 C 0 0 0 0 0 0 0.9278 2.1681 1.4285 C 0 0 0 0 0 0 0.9627 3.1412 0.4610 C 0 0 0 0 0 0 2.0323 4.0403 0.3364 C 0 0 0 0 0 0 -0.2822 3.0159 -0.3342 C 0 0 0 0 0 0 -0.6093 3.7169 -1.2872 O 0 0 0 0 0 0 -0.9611 1.9901 0.2085 N 0 0 0 0 0 0 -0.3405 1.4168 1.2546 C 0 0 0 0 0 0 -0.7297 0.4721 1.9343 O 0 0 0 0 0 0 10.1894 11.4651 0.0827 H 0 0 0 0 0 0 11.5110 10.6092 -0.7125 H 0 0 0 0 0 0 9.9166 10.6588 -1.4582 H 0 0 0 0 0 0 10.3115 8.4619 -0.4224 H 0 0 0 0 0 0 10.5391 10.0267 2.2235 H 0 0 0 0 0 0 10.5060 8.2743 2.1134 H 0 0 0 0 0 0 11.8605 9.1664 1.4372 H 0 0 0 0 0 0 9.5203 6.7226 0.5705 H 0 0 0 0 0 0 8.0878 4.8096 1.0833 H 0 0 0 0 0 0 4.6891 7.4439 1.4942 H 0 0 0 0 0 0 6.1303 9.3733 0.9640 H 0 0 0 0 0 0 3.9986 5.6425 0.5499 H 0 0 0 0 0 0 3.8541 2.7952 2.9884 H 0 0 0 0 0 0 1.9174 1.2413 3.1226 H 0 0 0 0 0 0 2.0219 4.7918 -0.4406 H 0 0 0 0 0 0 -1.8511 1.6795 -0.1348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 M END > ZINC04263883 > 0.645215 > 0.000112764 > 1 > ZINC04263883-1941 $$$$ ZINC04274663 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.4061 -6.9448 -0.0185 C 0 0 0 0 0 0 -1.1577 -5.7401 0.0088 O 0 0 0 0 0 0 -0.4745 -4.5462 -0.0031 C 0 0 0 0 0 0 0.9406 -4.4343 -0.0416 C 0 0 0 0 0 0 1.5651 -3.1681 -0.0514 C 0 0 0 0 0 0 0.7922 -1.9907 -0.0231 C 0 0 0 0 0 0 -0.6256 -2.1189 0.0154 C 0 0 0 0 0 0 -1.2564 -3.3746 0.0255 C 0 0 0 0 0 0 -1.0722 -0.8093 0.0356 N 0 0 0 0 0 0 -2.0152 -0.4589 0.0640 H 0 0 0 0 0 0 0.0104 -0.0210 0.0103 C 0 0 0 0 0 0 1.1785 -0.6611 -0.0260 N 0 0 0 0 0 0 -0.1753 1.7197 0.0258 S 0 0 0 0 0 0 1.5904 2.1670 -0.0146 C 0 0 0 0 0 0 1.8433 3.6773 -0.0104 C 0 0 0 0 0 0 0.8989 4.4679 0.0227 O 0 0 0 0 0 0 3.2651 4.1305 -0.0486 C 0 0 0 0 0 0 4.3491 3.2171 -0.0805 C 0 0 0 0 0 0 5.6787 3.6840 -0.1122 C 0 0 0 0 0 0 5.9438 5.0647 -0.1254 C 0 0 0 0 0 0 4.8694 5.9794 -0.0858 C 0 0 0 0 0 0 3.5395 5.5182 -0.0464 C 0 0 0 0 0 0 5.1516 7.3598 -0.0499 N 0 0 0 0 0 0 6.3807 7.8441 -0.2511 C 0 0 0 0 0 0 6.6255 9.0435 -0.1612 O 0 0 0 0 0 0 7.4770 6.8352 -0.6450 C 0 0 0 0 0 0 7.2443 5.5145 -0.1274 O 0 0 0 0 0 0 0.1943 -7.0193 -0.9262 H 0 0 0 0 0 0 0.2433 -7.0291 0.8539 H 0 0 0 0 0 0 -1.0883 -7.7947 -0.0045 H 0 0 0 0 0 0 1.5724 -5.3095 -0.0642 H 0 0 0 0 0 0 2.6402 -3.0889 -0.0807 H 0 0 0 0 0 0 -2.3317 -3.4558 0.0548 H 0 0 0 0 0 0 2.0825 1.7236 0.8509 H 0 0 0 0 0 0 2.0392 1.7356 -0.9090 H 0 0 0 0 0 0 4.1884 2.1489 -0.0765 H 0 0 0 0 0 0 6.5004 2.9827 -0.1274 H 0 0 0 0 0 0 2.7240 6.2278 -0.0124 H 0 0 0 0 0 0 4.4113 8.0125 0.1490 H 0 0 0 0 0 0 8.4419 7.1908 -0.2829 H 0 0 0 0 0 0 7.5389 6.7890 -1.7325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 27 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04274663 > -16.937 > 6.54589e-05 > 1 > ZINC04274663-1942 $$$$ ZINC04277178 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.1913 -5.0092 1.0708 C 0 0 0 0 0 0 -4.4527 -3.8207 0.3393 O 0 0 0 0 0 0 -3.4743 -2.8520 0.3003 C 0 0 0 0 0 0 -3.7715 -1.6734 -0.4105 C 0 0 0 0 0 0 -2.8322 -0.6294 -0.5041 C 0 0 0 0 0 0 -1.5713 -0.7473 0.1200 C 0 0 0 0 0 0 -1.2653 -1.9275 0.8284 C 0 0 0 0 0 0 -2.2069 -2.9710 0.9215 C 0 0 0 0 0 0 -0.6417 0.2248 0.0375 N 0 0 0 0 0 0 -0.6770 1.6102 -0.0026 C 0 0 0 0 0 0 -1.7637 2.3286 -0.0300 N 0 0 0 0 0 0 -1.6266 3.7978 -0.0588 N 0 0 0 0 0 0 -0.4693 4.3557 -0.0400 C 0 0 0 0 0 0 0.8102 3.5344 -0.0060 C 0 0 0 0 0 0 1.9344 4.0492 0.0105 O 0 0 0 0 0 0 0.6086 2.1920 0.0012 N 0 0 0 0 0 0 1.7505 1.3645 0.0097 N 0 0 0 0 0 0 -0.3427 5.8308 -0.0622 C 0 0 0 0 0 0 -1.3694 6.6858 0.1183 C 0 0 0 0 0 0 -1.3468 8.1153 0.1195 C 0 0 0 0 0 0 -2.4171 8.9528 0.3001 C 0 0 0 0 0 0 -2.0585 10.3322 0.2447 C 0 0 0 0 0 0 -0.7197 10.5249 0.0223 C 0 0 0 0 0 0 0.1327 9.0122 -0.1247 S 0 0 0 0 0 0 -5.0609 -5.6639 1.0154 H 0 0 0 0 0 0 -3.3421 -5.5537 0.6560 H 0 0 0 0 0 0 -4.0059 -4.7962 2.1245 H 0 0 0 0 0 0 -4.7338 -1.5684 -0.8895 H 0 0 0 0 0 0 -3.0931 0.2602 -1.0596 H 0 0 0 0 0 0 -0.3089 -2.0456 1.3163 H 0 0 0 0 0 0 -1.9323 -3.8539 1.4772 H 0 0 0 0 0 0 0.2952 -0.1231 0.1757 H 0 0 0 0 0 0 2.1096 1.3174 -0.9427 H 0 0 0 0 0 0 2.4642 1.8470 0.5572 H 0 0 0 0 0 0 0.6573 6.2025 -0.2309 H 0 0 0 0 0 0 -2.3499 6.2611 0.2867 H 0 0 0 0 0 0 -3.4340 8.6282 0.4679 H 0 0 0 0 0 0 -2.7863 11.1215 0.3682 H 0 0 0 0 0 0 -0.1801 11.4569 -0.0647 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 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 36 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 M END > ZINC04277178 > 37.2881 > 0.000118712 > 1 > ZINC04277178-1943 $$$$ ZINC04280317 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 7.7915 2.5629 -4.9561 C 0 0 0 0 0 0 6.3672 2.4170 -5.4994 C 0 0 0 0 0 0 5.4449 2.5678 -4.4344 O 0 0 0 0 0 0 4.1247 2.4704 -4.6826 C 0 0 0 0 0 0 3.6625 2.2639 -5.8054 O 0 0 0 0 0 0 3.3790 2.6502 -3.5102 N 0 0 0 0 0 0 1.9065 2.6749 -3.5770 C 0 0 0 0 0 0 1.2400 1.8702 -2.4430 C 0 0 0 0 0 0 1.8261 2.2019 -1.0975 C 0 0 0 0 0 0 3.1085 2.6707 -1.0400 C 0 0 0 0 0 0 3.6326 2.9277 0.5921 S 0 0 0 0 0 0 2.0992 2.3727 1.2381 C 0 0 0 0 0 0 1.2315 2.0519 0.2075 C 0 0 0 0 0 0 -0.1590 1.5607 0.4713 C 0 0 0 0 0 0 -0.4389 0.7820 1.3765 O 0 0 0 0 0 0 -1.1134 2.1046 -0.2723 N 0 0 0 0 0 0 1.8340 2.2625 2.5697 N 0 0 0 0 0 0 2.5042 2.7433 3.6286 C 0 0 0 0 0 0 3.5080 3.4531 3.5737 O 0 0 0 0 0 0 1.9208 2.3768 4.9344 C 0 0 0 0 0 0 2.3218 2.6852 6.2058 C 0 0 0 0 0 0 1.3913 2.0694 7.0896 C 0 0 0 0 0 0 0.4860 1.4277 6.2931 C 0 0 0 0 0 0 0.7923 1.6054 4.9784 O 0 0 0 0 0 0 4.0133 2.9196 -2.2039 C 0 0 0 0 0 0 7.9393 3.5426 -4.5013 H 0 0 0 0 0 0 8.0022 1.8058 -4.2003 H 0 0 0 0 0 0 8.5244 2.4509 -5.7550 H 0 0 0 0 0 0 6.2395 1.4381 -5.9641 H 0 0 0 0 0 0 6.1761 3.1712 -6.2643 H 0 0 0 0 0 0 1.5292 2.3147 -4.5356 H 0 0 0 0 0 0 1.6016 3.7196 -3.5069 H 0 0 0 0 0 0 1.3736 0.8052 -2.6378 H 0 0 0 0 0 0 0.1682 2.0480 -2.4841 H 0 0 0 0 0 0 -2.0666 1.8348 -0.0926 H 0 0 0 0 0 0 -0.8731 2.8113 -0.9472 H 0 0 0 0 0 0 1.0085 1.7277 2.8128 H 0 0 0 0 0 0 3.1862 3.2841 6.4549 H 0 0 0 0 0 0 1.3862 2.0926 8.1698 H 0 0 0 0 0 0 -0.3927 0.8284 6.4857 H 0 0 0 0 0 0 4.8977 2.2940 -2.0727 H 0 0 0 0 0 0 4.3571 3.9546 -2.1879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 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 14 15 2 0 0 0 14 16 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04280317 > -5.07485 > 7.61623e-05 > 1 > ZINC04280317-1944 $$$$ ZINC04284111 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 -10.6547 6.4492 6.9856 C 0 0 0 0 0 0 -9.8036 6.0804 8.1171 N 0 0 2 0 0 0 -9.5100 4.4155 8.3936 S 0 0 0 0 0 0 -10.7839 3.7166 8.1716 O 0 0 0 0 0 0 -8.8088 4.3237 9.6800 O 0 0 0 0 0 0 -8.3760 3.9727 7.0784 C 0 0 0 0 0 0 -7.2759 4.8035 6.7984 C 0 0 0 0 0 0 -6.3961 4.4716 5.7487 C 0 0 0 0 0 0 -6.6127 3.3017 4.9767 C 0 0 0 0 0 0 -7.7303 2.4850 5.2617 C 0 0 0 0 0 0 -8.6115 2.8180 6.3098 C 0 0 0 0 0 0 -5.7809 2.9049 3.8943 N 0 0 0 0 0 0 -4.5525 3.3310 3.5537 C 0 0 0 0 0 0 -3.8677 4.1101 4.2129 O 0 0 0 0 0 0 -3.9972 2.6884 2.3173 C 0 0 0 0 0 0 -4.8235 2.4101 1.2051 C 0 0 0 0 0 0 -4.2747 1.8180 0.0535 C 0 0 0 0 0 0 -2.9023 1.5100 0.0021 C 0 0 0 0 0 0 -2.0508 1.7955 1.0960 C 0 0 0 0 0 0 -2.6187 2.3923 2.2466 C 0 0 0 0 0 0 -0.7243 1.5041 1.0422 N 0 0 0 0 0 0 -0.0336 1.1749 -0.2026 C 0 0 0 0 0 0 0.1376 1.5160 2.2225 C 0 0 0 0 0 0 -11.6611 6.0509 7.1251 H 0 0 0 0 0 0 -10.7172 7.5339 6.8982 H 0 0 0 0 0 0 -10.2493 6.0468 6.0567 H 0 0 0 0 0 0 -10.1219 6.4951 8.9917 H 0 0 0 0 0 0 -7.1154 5.6915 7.3924 H 0 0 0 0 0 0 -5.5662 5.1350 5.5554 H 0 0 0 0 0 0 -7.9218 1.5922 4.6842 H 0 0 0 0 0 0 -9.4661 2.1950 6.5317 H 0 0 0 0 0 0 -6.1342 2.1687 3.3057 H 0 0 0 0 0 0 -5.8747 2.6602 1.2174 H 0 0 0 0 0 0 -4.9038 1.6025 -0.7978 H 0 0 0 0 0 0 -2.5181 1.0485 -0.8944 H 0 0 0 0 0 0 -2.0026 2.6420 3.0978 H 0 0 0 0 0 0 -0.2647 0.1539 -0.5085 H 0 0 0 0 0 0 1.0496 1.2597 -0.1066 H 0 0 0 0 0 0 -0.3349 1.8519 -1.0032 H 0 0 0 0 0 0 1.0813 0.9977 2.0485 H 0 0 0 0 0 0 0.3665 2.5412 2.5168 H 0 0 0 0 0 0 -0.3481 1.0176 3.0625 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 30 1 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 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC04284111 > -9.2303 > 0.000110829 > 1 > 2_R_3_1_27 > 2_R_3_1_27 > ZINC04284111-1945 $$$$ ZINC04301499 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4134 8.0992 3.5260 C 0 0 0 0 0 0 -2.8969 8.3737 2.0836 C 0 0 0 0 0 0 -3.3039 7.0475 1.3969 C 0 0 0 0 0 0 -2.1105 6.2248 0.9332 C 0 0 0 0 0 0 -0.8714 6.7171 0.6910 C 0 0 0 0 0 0 0.3008 5.8364 0.2510 C 0 0 1 0 0 0 1.0671 5.9326 1.0221 H 0 0 0 0 0 0 -0.1338 4.3756 0.2521 C 0 0 0 0 0 0 0.7815 3.3267 -0.0176 C 0 0 0 0 0 0 0.3151 2.0441 0.0069 N 0 0 0 0 0 0 -1.0008 1.6755 0.3280 C 0 0 0 0 0 0 -1.7939 2.6754 0.5709 N 0 0 0 0 0 0 -1.3926 4.0086 0.5375 C 0 0 0 0 0 0 -2.4048 4.8830 0.8348 O 0 0 0 0 0 0 1.1991 0.9232 -0.3970 C 0 0 0 0 0 0 2.2770 0.6115 0.6568 C 0 0 0 0 0 0 3.4477 1.3384 0.3264 O 0 0 0 0 0 0 0.8997 6.2423 -1.0913 C 0 0 0 0 0 0 0.2041 5.9829 -2.2934 C 0 0 0 0 0 0 0.7792 6.3256 -3.5319 C 0 0 0 0 0 0 2.0481 6.9334 -3.5760 C 0 0 0 0 0 0 2.7387 7.2074 -2.3805 C 0 0 0 0 0 0 2.1665 6.8643 -1.1410 C 0 0 0 0 0 0 -0.5982 8.1490 0.9580 C 0 0 0 0 0 0 0.5382 8.6188 0.9865 O 0 0 0 0 0 0 -1.7906 9.0660 1.2491 C 0 0 0 0 0 0 -4.1220 9.3039 2.1583 C 0 0 0 0 0 0 -2.1040 9.0210 4.0210 H 0 0 0 0 0 0 -3.2065 7.6600 4.1330 H 0 0 0 0 0 0 -1.5669 7.4134 3.5623 H 0 0 0 0 0 0 -3.9310 6.4460 2.0572 H 0 0 0 0 0 0 -3.9078 7.2541 0.5118 H 0 0 0 0 0 0 2.7837 2.8481 -0.2451 H 0 0 0 0 0 0 -1.2791 0.6202 0.3573 H 0 0 0 0 0 0 0.6110 0.0173 -0.5577 H 0 0 0 0 0 0 1.6467 1.1372 -1.3690 H 0 0 0 0 0 0 1.9528 0.8594 1.6699 H 0 0 0 0 0 0 2.5078 -0.4560 0.6485 H 0 0 0 0 0 0 4.1950 0.9322 0.7609 H 0 0 0 0 0 0 -0.7782 5.5316 -2.2782 H 0 0 0 0 0 0 0.2429 6.1361 -4.4515 H 0 0 0 0 0 0 2.4833 7.2094 -4.5266 H 0 0 0 0 0 0 3.7006 7.7004 -2.4159 H 0 0 0 0 0 0 2.6962 7.1131 -0.2308 H 0 0 0 0 0 0 -1.4317 9.9605 1.7596 H 0 0 0 0 0 0 -2.1924 9.3963 0.2909 H 0 0 0 0 0 0 -4.5087 9.5428 1.1666 H 0 0 0 0 0 0 -4.9368 8.8489 2.7235 H 0 0 0 0 0 0 -3.8765 10.2488 2.6453 H 0 0 0 0 0 0 2.0746 3.5960 -0.3046 N 0 3 0 0 0 0 2.3650 4.5412 -0.5394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 50 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 33 50 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04301499 > 6_R_5_8_18_7 > 57.7852 > 0.000102736 > 1 > 6_R_5_8_18_7 > 6_R_5_8_18_7 > ZINC04301499-1946 $$$$ ZINC04306131 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.5689 12.4038 1.9216 C 0 0 0 0 0 0 -1.9332 11.6026 0.6706 C 0 0 0 0 0 0 -1.3050 10.3319 0.7556 O 0 0 0 0 0 0 -1.5023 9.4342 -0.2705 C 0 0 0 0 0 0 -0.8718 8.1809 -0.1496 C 0 0 0 0 0 0 -1.0170 7.2005 -1.1487 C 0 0 0 0 0 0 -1.8070 7.4576 -2.2892 C 0 0 0 0 0 0 -2.4324 8.7136 -2.4219 C 0 0 0 0 0 0 -2.2863 9.6941 -1.4215 C 0 0 0 0 0 0 -1.9520 6.5489 -3.2737 N 0 0 0 0 0 0 -2.1636 5.2118 -3.3426 C 0 0 0 0 0 0 -2.3153 4.5191 -4.5709 C 0 0 0 0 0 0 -2.5134 3.1230 -4.4365 C 0 0 0 0 0 0 -2.5526 2.5078 -3.2479 N 0 0 0 0 0 0 -2.4069 3.2600 -2.1648 C 0 0 0 0 0 0 -2.2087 4.5685 -2.1622 N 0 0 0 0 0 0 -2.4434 2.6205 -0.9321 N 0 0 0 0 0 0 -2.2231 1.1833 -0.7767 C 0 0 0 0 0 0 -0.7620 0.9272 -0.3623 C 0 0 0 0 0 0 -0.4759 1.6273 0.8480 O 0 0 0 0 0 0 -0.6860 3.0342 0.7300 C 0 0 0 0 0 0 -2.1475 3.3025 0.3281 C 0 0 0 0 0 0 -2.6966 2.2764 -5.4609 N 0 0 0 0 0 0 -2.2668 5.2004 -5.8860 N 0 3 0 0 0 0 -1.8207 4.5866 -6.8511 O 0 0 0 0 0 0 -2.6666 6.3597 -5.9583 O 0 5 0 0 0 0 -1.9068 11.8929 2.8234 H 0 0 0 0 0 0 -0.4897 12.5382 1.9974 H 0 0 0 0 0 0 -2.0300 13.3912 1.9018 H 0 0 0 0 0 0 -1.5941 12.1365 -0.2185 H 0 0 0 0 0 0 -3.0167 11.4888 0.6107 H 0 0 0 0 0 0 -0.2685 7.9706 0.7208 H 0 0 0 0 0 0 -0.5179 6.2502 -1.0297 H 0 0 0 0 0 0 -3.0370 8.9377 -3.2886 H 0 0 0 0 0 0 -2.7874 10.6388 -1.5625 H 0 0 0 0 0 0 -2.1414 6.9851 -4.1690 H 0 0 0 0 0 0 -2.4573 0.6309 -1.6869 H 0 0 0 0 0 0 -2.8990 0.8003 -0.0117 H 0 0 0 0 0 0 -0.5970 -0.1385 -0.2023 H 0 0 0 0 0 0 -0.0742 1.2419 -1.1489 H 0 0 0 0 0 0 0.0028 3.4586 -0.0024 H 0 0 0 0 0 0 -0.4654 3.5075 1.6870 H 0 0 0 0 0 0 -2.3329 4.3754 0.2673 H 0 0 0 0 0 0 -2.8189 2.9283 1.1014 H 0 0 0 0 0 0 -2.4580 2.5677 -6.4008 H 0 0 0 0 0 0 -2.6809 1.2862 -5.2719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 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 23 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306131 > -65.8514 > 9.58207e-05 > 1 > ZINC04306131-1947 $$$$ ZINC04306149 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.8300 -3.0582 -2.0745 C 0 0 0 0 0 0 3.2202 -2.1271 -3.1238 C 0 0 2 0 0 0 3.3647 -1.0938 -2.8022 H 0 0 0 0 0 0 1.7191 -2.4007 -3.3436 C 0 0 0 0 0 0 1.2143 -1.5193 -4.3942 N 0 0 0 0 0 0 1.9400 -1.7854 -5.6342 C 0 0 0 0 0 0 3.4422 -1.5143 -5.4166 C 0 0 1 0 0 0 3.5943 -0.4658 -5.1534 H 0 0 0 0 0 0 3.9158 -2.3396 -4.3522 O 0 0 0 0 0 0 4.2735 -1.8344 -6.6602 C 0 0 0 0 0 0 0.6220 -0.2924 -4.1220 C 0 0 0 0 0 0 0.4612 0.5459 -5.1382 N 0 0 0 0 0 0 -0.1014 1.7331 -4.8791 C 0 0 0 0 0 0 -0.5164 2.1156 -3.5811 C 0 0 0 0 0 0 -0.2924 1.1354 -2.5825 C 0 0 0 0 0 0 0.2802 -0.0495 -2.8648 N 0 0 0 0 0 0 -0.6059 1.3160 -1.2834 N 0 0 0 0 0 0 -0.4284 0.3793 -0.1884 C 0 0 0 0 0 0 -0.9404 0.9376 1.1007 C 0 0 0 0 0 0 -0.9249 0.4797 2.3886 C 0 0 0 0 0 0 -1.5777 1.4681 3.1771 C 0 0 0 0 0 0 -1.9458 2.4587 2.3118 C 0 0 0 0 0 0 -1.5653 2.1517 1.0422 O 0 0 0 0 0 0 -1.1277 3.4334 -3.2900 N 0 3 0 0 0 0 -0.7599 4.4060 -3.9433 O 0 0 0 0 0 0 -1.9733 3.5065 -2.4031 O 0 5 0 0 0 0 -0.2335 2.4925 -5.9771 N 0 0 0 0 0 0 4.8918 -2.8498 -1.9433 H 0 0 0 0 0 0 3.3430 -2.9326 -1.1074 H 0 0 0 0 0 0 3.7301 -4.1026 -2.3704 H 0 0 0 0 0 0 1.1675 -2.2782 -2.4111 H 0 0 0 0 0 0 1.5670 -3.4374 -3.6456 H 0 0 0 0 0 0 1.7841 -2.8258 -5.9211 H 0 0 0 0 0 0 1.5602 -1.1878 -6.4634 H 0 0 0 0 0 0 3.9630 -1.2240 -7.5083 H 0 0 0 0 0 0 5.3308 -1.6409 -6.4787 H 0 0 0 0 0 0 4.1709 -2.8824 -6.9424 H 0 0 0 0 0 0 -1.1379 2.1437 -1.0326 H 0 0 0 0 0 0 -0.9494 -0.5497 -0.4240 H 0 0 0 0 0 0 0.6305 0.1351 -0.0950 H 0 0 0 0 0 0 -0.4957 -0.4539 2.7218 H 0 0 0 0 0 0 -1.7567 1.4564 4.2426 H 0 0 0 0 0 0 -2.4595 3.4030 2.4239 H 0 0 0 0 0 0 0.2300 2.1962 -6.8218 H 0 0 0 0 0 0 -0.4172 3.4834 -5.8789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04306149 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -90.1464 > 6.20222e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306149-1948 $$$$ ZINC04306374 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.2359 7.2855 1.9465 C 0 0 0 0 0 0 -3.1267 6.3588 1.4461 C 0 0 2 0 0 0 -3.4097 5.9736 0.4646 H 0 0 0 0 0 0 -2.8664 5.1876 2.4131 C 0 0 0 0 0 0 -1.7707 4.3698 1.8975 N 0 0 0 0 0 0 -0.5633 5.1861 1.8046 C 0 0 0 0 0 0 -0.8187 6.3689 0.8476 C 0 0 1 0 0 0 -1.0444 5.9923 -0.1520 H 0 0 0 0 0 0 -1.9306 7.1287 1.3231 O 0 0 0 0 0 0 0.3844 7.3094 0.7575 C 0 0 0 0 0 0 -1.9857 3.2730 1.0738 C 0 0 0 0 0 0 -0.9187 2.6761 0.5591 N 0 0 0 0 0 0 -1.1267 1.6239 -0.2427 C 0 0 0 0 0 0 -2.4223 1.1477 -0.5619 C 0 0 0 0 0 0 -3.4800 1.8751 0.0408 C 0 0 0 0 0 0 -3.2424 2.9252 0.8460 N 0 0 0 0 0 0 -4.7882 1.5811 -0.1611 N 0 0 0 0 0 0 -5.9686 2.0709 0.2745 C 0 0 0 0 0 0 -6.2091 3.4617 0.3543 C 0 0 0 0 0 0 -7.4552 3.9468 0.7966 C 0 0 0 0 0 0 -8.4750 3.0445 1.1552 C 0 0 0 0 0 0 -8.2474 1.6587 1.0683 C 0 0 0 0 0 0 -7.0006 1.1739 0.6261 C 0 0 0 0 0 0 -9.2289 0.7907 1.4086 F 0 0 0 0 0 0 -2.6552 -0.0118 -1.4549 N 0 3 0 0 0 0 -3.6482 -0.7081 -1.2598 O 0 0 0 0 0 0 -1.8562 -0.2273 -2.3616 O 0 5 0 0 0 0 0.0169 1.0798 -0.6852 N 0 0 0 0 0 0 -4.3952 8.1089 1.2503 H 0 0 0 0 0 0 -5.1784 6.7477 2.0503 H 0 0 0 0 0 0 -3.9823 7.7138 2.9163 H 0 0 0 0 0 0 -3.7730 4.5988 2.5585 H 0 0 0 0 0 0 -2.5959 5.5670 3.3989 H 0 0 0 0 0 0 -0.3051 5.5543 2.7980 H 0 0 0 0 0 0 0.2946 4.6032 1.4684 H 0 0 0 0 0 0 1.2657 6.7861 0.3866 H 0 0 0 0 0 0 0.1777 8.1377 0.0798 H 0 0 0 0 0 0 0.6273 7.7308 1.7332 H 0 0 0 0 0 0 -4.8815 0.6649 -0.5866 H 0 0 0 0 0 0 -5.4377 4.1670 0.0793 H 0 0 0 0 0 0 -7.6277 5.0111 0.8590 H 0 0 0 0 0 0 -9.4330 3.4099 1.4948 H 0 0 0 0 0 0 -6.8504 0.1060 0.5695 H 0 0 0 0 0 0 -0.0007 0.4349 -1.4657 H 0 0 0 0 0 0 0.8804 1.5723 -0.5174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04306374 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -70.0383 > 5.6623e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > ZINC04306374-1949 $$$$ ZINC04316714 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.8142 10.0072 -4.6195 C 0 0 0 0 0 0 -2.0689 8.5357 -4.3631 C 0 0 0 0 0 0 -2.1046 7.5876 -5.3092 C 0 0 0 0 0 0 -2.3571 6.2133 -4.9266 C 0 0 0 0 0 0 -2.5754 5.8668 -3.6309 C 0 0 0 0 0 0 -2.5154 6.9292 -2.5919 C 0 0 0 0 0 0 -2.6642 6.7639 -1.3839 O 0 0 0 0 0 0 -2.2733 8.1813 -3.0301 N 0 0 0 0 0 0 -2.2328 8.9054 -2.3303 H 0 0 0 0 0 0 -2.8271 4.3987 -3.2167 C 0 0 2 0 0 0 -4.1224 4.2825 -2.4255 C 0 0 0 0 0 0 -5.4315 4.5512 -2.8663 C 0 0 0 0 0 0 -6.4917 4.3701 -1.9505 C 0 0 0 0 0 0 -6.2366 3.9304 -0.6286 C 0 0 0 0 0 0 -4.9172 3.6627 -0.2003 C 0 0 0 0 0 0 -3.8752 3.8492 -1.1274 C 0 0 0 0 0 0 -2.4949 3.6441 -0.9620 N 0 0 0 0 0 0 -1.8459 3.9330 -2.1093 C 0 0 0 0 0 0 -0.6315 3.8364 -2.2976 O 0 0 0 0 0 0 -1.8821 3.1387 0.2630 C 0 0 0 0 0 0 -2.0438 1.6346 0.3743 C 0 0 0 0 0 0 -1.0262 0.7700 0.5032 C 0 0 0 0 0 0 -2.7968 3.4693 -4.4608 C 0 0 0 0 0 0 -2.5547 3.9676 -5.7043 C 0 0 0 0 0 0 -2.3737 5.3008 -5.9455 O 0 0 0 0 0 0 -2.4612 3.2534 -6.8853 N 0 0 0 0 0 0 -2.8703 1.9708 -4.2693 C 0 0 0 0 0 0 -2.4020 1.1481 -5.0639 O 0 0 0 0 0 0 -3.4851 1.5878 -3.1389 O 0 0 0 0 0 0 -3.5773 0.2119 -2.8162 C 0 0 0 0 0 0 -1.8288 10.5932 -3.6998 H 0 0 0 0 0 0 -0.8405 10.1437 -5.0916 H 0 0 0 0 0 0 -2.5751 10.4099 -5.2891 H 0 0 0 0 0 0 -1.9472 7.8390 -6.3486 H 0 0 0 0 0 0 -5.6198 4.8857 -3.8764 H 0 0 0 0 0 0 -7.5068 4.5704 -2.2615 H 0 0 0 0 0 0 -7.0587 3.7996 0.0598 H 0 0 0 0 0 0 -4.7212 3.3280 0.8075 H 0 0 0 0 0 0 -2.3456 3.6183 1.1251 H 0 0 0 0 0 0 -0.8247 3.4081 0.2950 H 0 0 0 0 0 0 -3.0575 1.2604 0.3479 H 0 0 0 0 0 0 -1.2028 -0.2928 0.5808 H 0 0 0 0 0 0 -0.0008 1.1109 0.5310 H 0 0 0 0 0 0 -2.3291 2.2484 -6.8134 H 0 0 0 0 0 0 -2.0339 3.6807 -7.6935 H 0 0 0 0 0 0 -2.5848 -0.2275 -2.7084 H 0 0 0 0 0 0 -4.1090 0.0886 -1.8730 H 0 0 0 0 0 0 -4.1200 -0.3341 -3.5890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 18 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 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 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 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04316714 > 10_S_18_23_5_11 > 38.0641 > 8.537e-05 > 1 > 10_S_18_23_5_11 > 10_S_18_23_5_11 > ZINC04316714-1950 $$$$ ZINC04316714 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.8536 9.9439 -4.5754 C 0 0 0 0 0 0 -2.1134 8.4856 -4.2684 C 0 0 0 0 0 0 -2.1804 7.5318 -5.2919 C 0 0 0 0 0 0 -2.4253 6.1923 -4.9497 C 0 0 0 0 0 0 -2.5965 5.8420 -3.5955 C 0 0 0 0 0 0 -2.5171 6.8919 -2.6419 C 0 0 0 0 0 0 -2.6862 6.6918 -1.3120 O 0 0 0 0 0 0 -2.2847 8.1727 -2.9724 N 0 0 0 0 0 0 -2.6165 7.5319 -0.8875 H 0 0 0 0 0 0 -2.8534 4.3613 -3.2400 C 0 0 2 0 0 0 -4.1542 4.2327 -2.4658 C 0 0 0 0 0 0 -5.4605 4.4871 -2.9211 C 0 0 0 0 0 0 -6.5291 4.2894 -2.0183 C 0 0 0 0 0 0 -6.2836 3.8485 -0.6948 C 0 0 0 0 0 0 -4.9656 3.5989 -0.2507 C 0 0 0 0 0 0 -3.9150 3.8025 -1.1648 C 0 0 0 0 0 0 -2.5318 3.6256 -0.9805 N 0 0 0 0 0 0 -1.8713 3.9338 -2.1172 C 0 0 0 0 0 0 -0.6513 3.8666 -2.2850 O 0 0 0 0 0 0 -1.9259 3.1325 0.2532 C 0 0 0 0 0 0 -2.0614 1.6259 0.3639 C 0 0 0 0 0 0 -1.0292 0.7799 0.5005 C 0 0 0 0 0 0 -2.7947 3.4325 -4.4811 C 0 0 0 0 0 0 -2.6004 3.9408 -5.7299 C 0 0 0 0 0 0 -2.4971 5.2836 -5.9759 O 0 0 0 0 0 0 -2.5001 3.2240 -6.9133 N 0 0 0 0 0 0 -2.7964 1.9342 -4.2825 C 0 0 0 0 0 0 -2.2866 1.1310 -5.0717 O 0 0 0 0 0 0 -3.4018 1.5291 -3.1537 O 0 0 0 0 0 0 -3.4359 0.1510 -2.8276 C 0 0 0 0 0 0 -1.2897 10.4140 -3.7691 H 0 0 0 0 0 0 -1.2804 10.0517 -5.4961 H 0 0 0 0 0 0 -2.7978 10.4757 -4.6905 H 0 0 0 0 0 0 -2.0479 7.8111 -6.3265 H 0 0 0 0 0 0 -5.6371 4.8259 -3.9319 H 0 0 0 0 0 0 -7.5428 4.4789 -2.3408 H 0 0 0 0 0 0 -7.1123 3.7045 -0.0170 H 0 0 0 0 0 0 -4.7775 3.2655 0.7591 H 0 0 0 0 0 0 -2.4091 3.6037 1.1089 H 0 0 0 0 0 0 -0.8739 3.4209 0.2986 H 0 0 0 0 0 0 -3.0678 1.2331 0.3305 H 0 0 0 0 0 0 -1.1869 -0.2859 0.5775 H 0 0 0 0 0 0 -0.0103 1.1392 0.5354 H 0 0 0 0 0 0 -2.3157 2.2270 -6.8464 H 0 0 0 0 0 0 -2.1271 3.6699 -7.7385 H 0 0 0 0 0 0 -2.4258 -0.2439 -2.7106 H 0 0 0 0 0 0 -3.9692 0.0065 -1.8883 H 0 0 0 0 0 0 -3.9475 -0.4206 -3.6030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 10 18 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 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 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 22 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04316714 > 10_S_18_23_5_11 > 6.17598 > 8.85437e-05 > 1 > 10_S_18_23_5_11 > 10_S_18_23_5_11 > ZINC04316714-1951 $$$$ ZINC04316746 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8592 -1.0927 -0.7479 C 0 0 0 0 0 0 1.2651 -1.4370 0.5508 C 0 0 0 0 0 0 0.3130 -1.5014 1.5838 C 0 0 0 0 0 0 -1.0556 -1.2295 1.3429 C 0 0 0 0 0 0 -1.4704 -0.9037 0.0142 C 0 0 0 0 0 0 -0.4952 -0.8245 -1.0123 C 0 0 0 0 0 0 -2.8428 -0.6264 -0.2624 N 0 0 0 0 0 0 -3.5399 -0.7994 -1.3990 C 0 0 0 0 0 0 -3.0570 -1.2113 -2.4508 O 0 0 0 0 0 0 -5.0234 -0.4456 -1.3421 C 0 0 0 0 0 0 -5.8392 -0.9923 0.1915 S 0 0 0 0 0 0 -7.5080 -0.3433 0.0138 C 0 0 0 0 0 0 -8.5127 -0.5911 1.0633 C 0 0 0 0 0 0 -9.7211 -0.0956 0.8925 C 0 0 0 0 0 0 -10.0419 0.6388 -0.2408 N 0 0 0 0 0 0 -10.9773 1.0044 -0.3422 H 0 0 0 0 0 0 -9.1196 0.8695 -1.2095 C 0 0 0 0 0 0 -9.4405 1.5237 -2.1966 O 0 0 0 0 0 0 -7.8214 0.3412 -1.0323 N 0 0 0 0 0 0 -10.6725 -0.3978 2.0108 C 0 0 0 0 0 0 -9.7789 -1.2255 2.9825 C 0 0 0 0 0 0 -8.3602 -1.3518 2.3480 C 0 0 0 0 0 0 -1.9959 -1.3047 2.4880 N 0 3 0 0 0 0 -1.6834 -2.0091 3.4426 O 0 0 0 0 0 0 -3.0346 -0.6491 2.4500 O 0 5 0 0 0 0 1.5854 -1.0339 -1.5464 H 0 0 0 0 0 0 2.3055 -1.6464 0.7563 H 0 0 0 0 0 0 0.6409 -1.7585 2.5809 H 0 0 0 0 0 0 -0.7671 -0.5534 -2.0222 H 0 0 0 0 0 0 -3.4065 -0.3789 0.5433 H 0 0 0 0 0 0 -5.1233 0.6353 -1.4433 H 0 0 0 0 0 0 -5.5342 -0.8946 -2.1949 H 0 0 0 0 0 0 -11.0337 0.5223 2.4718 H 0 0 0 0 0 0 -11.5240 -0.9751 1.6483 H 0 0 0 0 0 0 -9.7187 -0.7353 3.9551 H 0 0 0 0 0 0 -10.2111 -2.2127 3.1515 H 0 0 0 0 0 0 -8.0913 -2.3895 2.1476 H 0 0 0 0 0 0 -7.5891 -0.8987 2.9722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 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 10 32 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 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 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 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04316746 > 15.1334 > 7.66857e-05 > 1 > ZINC04316746-1952 $$$$ ZINC04316746 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 0.8760 -0.6095 -0.5863 C 0 0 0 0 0 0 1.2766 -1.3115 0.5612 C 0 0 0 0 0 0 0.3071 -1.7662 1.4725 C 0 0 0 0 0 0 -1.0728 -1.5349 1.2564 C 0 0 0 0 0 0 -1.4813 -0.8434 0.0743 C 0 0 0 0 0 0 -0.4895 -0.3745 -0.8248 C 0 0 0 0 0 0 -2.8656 -0.5997 -0.1772 N 0 0 0 0 0 0 -3.5119 -0.4474 -1.3464 C 0 0 0 0 0 0 -2.9654 -0.4783 -2.4460 O 0 0 0 0 0 0 -5.0216 -0.2290 -1.2784 C 0 0 0 0 0 0 -5.7688 -0.5788 0.3443 S 0 0 0 0 0 0 -7.4919 -0.2792 0.1431 C 0 0 0 0 0 0 -8.4026 -0.4890 1.1795 C 0 0 0 0 0 0 -9.7243 -0.2218 0.9074 C 0 0 0 0 0 0 -10.1549 0.2205 -0.2793 N 0 0 0 0 0 0 -8.8161 0.8892 -2.9230 H 0 0 0 0 0 0 -9.2030 0.3863 -1.1902 C 0 0 0 0 0 0 -9.5947 0.8292 -2.3978 O 0 0 0 0 0 0 -7.8983 0.1671 -1.0612 N 0 0 0 0 0 0 -10.6074 -0.4894 2.0914 C 0 0 0 0 0 0 -9.5989 -0.8253 3.2249 C 0 0 0 0 0 0 -8.1919 -0.9765 2.5857 C 0 0 0 0 0 0 -2.0306 -2.0325 2.2724 N 0 3 0 0 0 0 -1.7010 -3.0054 2.9435 O 0 0 0 0 0 0 -3.0975 -1.4430 2.4215 O 0 5 0 0 0 0 1.6147 -0.2497 -1.2885 H 0 0 0 0 0 0 2.3256 -1.4962 0.7455 H 0 0 0 0 0 0 0.6284 -2.2968 2.3574 H 0 0 0 0 0 0 -0.7570 0.1774 -1.7140 H 0 0 0 0 0 0 -3.4809 -0.6469 0.6293 H 0 0 0 0 0 0 -5.2358 0.8041 -1.5524 H 0 0 0 0 0 0 -5.4990 -0.8618 -2.0271 H 0 0 0 0 0 0 -11.2231 0.3793 2.3259 H 0 0 0 0 0 0 -11.2608 -1.3336 1.8707 H 0 0 0 0 0 0 -9.5740 0.0109 3.9248 H 0 0 0 0 0 0 -9.8937 -1.7063 3.7958 H 0 0 0 0 0 0 -7.8676 -2.0180 2.5674 H 0 0 0 0 0 0 -7.4352 -0.3844 3.1027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 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 10 32 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 22 1 0 0 0 13 14 2 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 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 35 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04316746 > -110.133 > 6.88242e-05 > 1 > ZINC04316746-1953 $$$$ ZINC04316941 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.8837 -0.9208 -0.5705 C 0 0 0 0 0 0 1.2101 -1.5390 0.6466 C 0 0 0 0 0 0 0.1966 -1.8138 1.5819 C 0 0 0 0 0 0 -1.1556 -1.4836 1.3220 C 0 0 0 0 0 0 -1.4890 -0.8769 0.0712 C 0 0 0 0 0 0 -0.4529 -0.5892 -0.8532 C 0 0 0 0 0 0 -2.8426 -0.5336 -0.2226 N 0 0 0 0 0 0 -3.4685 -0.4545 -1.4100 C 0 0 0 0 0 0 -2.9204 -0.6366 -2.4942 O 0 0 0 0 0 0 -4.9544 -0.1083 -1.3686 C 0 0 0 0 0 0 -5.8551 -0.9452 -0.0244 S 0 0 0 0 0 0 -7.5212 -0.2662 -0.1552 C 0 0 0 0 0 0 -8.5899 -0.7162 0.7756 C 0 0 0 0 0 0 -9.8063 -0.1679 0.6037 C 0 0 0 0 0 0 -10.0076 0.7716 -0.4038 N 0 0 0 0 0 0 -10.9288 1.1690 -0.5143 H 0 0 0 0 0 0 -9.0227 1.1740 -1.2367 C 0 0 0 0 0 0 -9.2706 2.0100 -2.0997 O 0 0 0 0 0 0 -7.7509 0.6069 -1.0688 N 0 0 0 0 0 0 -11.0236 -0.5082 1.4462 C 0 0 0 0 0 0 -10.8093 -1.7993 2.2576 C 0 0 0 0 0 0 -9.4165 -1.8299 2.9097 C 0 0 0 0 0 0 -8.2935 -1.7496 1.8560 C 0 0 0 0 0 0 -2.1644 -1.7934 2.3648 N 0 3 0 0 0 0 -1.9086 -2.6889 3.1635 O 0 0 0 0 0 0 -3.2012 -1.1350 2.4052 O 0 5 0 0 0 0 1.6574 -0.6994 -1.2921 H 0 0 0 0 0 0 2.2367 -1.7974 0.8654 H 0 0 0 0 0 0 0.4635 -2.2816 2.5188 H 0 0 0 0 0 0 -0.6633 -0.1058 -1.7962 H 0 0 0 0 0 0 -3.4557 -0.4582 0.5815 H 0 0 0 0 0 0 -5.0520 0.9718 -1.2567 H 0 0 0 0 0 0 -5.4128 -0.3737 -2.3221 H 0 0 0 0 0 0 -11.9112 -0.5949 0.8182 H 0 0 0 0 0 0 -11.1973 0.3229 2.1308 H 0 0 0 0 0 0 -10.9163 -2.6635 1.6002 H 0 0 0 0 0 0 -11.5862 -1.8940 3.0172 H 0 0 0 0 0 0 -9.2982 -2.7329 3.5101 H 0 0 0 0 0 0 -9.3273 -0.9902 3.6007 H 0 0 0 0 0 0 -8.1751 -2.7177 1.3677 H 0 0 0 0 0 0 -7.3481 -1.5240 2.3507 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 20 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 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04316941 > 0.468622 > 0.000117481 > 1 > ZINC04316941-1954 $$$$ ZINC04316941 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 0.9125 -1.3736 0.9973 C 0 0 0 0 0 0 1.1106 -1.6599 -0.3624 C 0 0 0 0 0 0 0.0073 -1.6966 -1.2335 C 0 0 0 0 0 0 -1.3064 -1.4458 -0.7694 C 0 0 0 0 0 0 -1.5036 -1.1282 0.6101 C 0 0 0 0 0 0 -0.3826 -1.1144 1.4790 C 0 0 0 0 0 0 -2.8150 -0.8633 1.1087 N 0 0 0 0 0 0 -3.2017 -0.1051 2.1496 C 0 0 0 0 0 0 -2.4285 0.4966 2.8904 O 0 0 0 0 0 0 -4.7034 0.0036 2.4040 C 0 0 0 0 0 0 -5.7492 -0.5834 1.0338 S 0 0 0 0 0 0 -7.4171 -0.3333 1.5533 C 0 0 0 0 0 0 -8.5044 -0.6299 0.7154 C 0 0 0 0 0 0 -9.7730 -0.3577 1.2600 C 0 0 0 0 0 0 -9.9159 0.1345 2.4991 N 0 0 0 0 0 0 -8.0853 0.9635 4.7696 H 0 0 0 0 0 0 -8.8092 0.3605 3.1832 C 0 0 0 0 0 0 -8.9543 0.8558 4.4247 O 0 0 0 0 0 0 -7.5645 0.1605 2.7933 N 0 0 0 0 0 0 -11.0537 -0.6174 0.4865 C 0 0 0 0 0 0 -10.8173 -0.7673 -1.0243 C 0 0 0 0 0 0 -9.6353 -1.7012 -1.3165 C 0 0 0 0 0 0 -8.3286 -1.1770 -0.6978 C 0 0 0 0 0 0 -2.4175 -1.5191 -1.7479 N 0 3 0 0 0 0 -2.1612 -1.2870 -2.9251 O 0 0 0 0 0 0 -3.5374 -1.8313 -1.3525 O 0 5 0 0 0 0 1.7537 -1.3507 1.6757 H 0 0 0 0 0 0 2.1056 -1.8567 -0.7361 H 0 0 0 0 0 0 0.1712 -1.9279 -2.2764 H 0 0 0 0 0 0 -0.4948 -0.9074 2.5332 H 0 0 0 0 0 0 -3.5852 -1.2078 0.5437 H 0 0 0 0 0 0 -4.9448 -0.5629 3.3034 H 0 0 0 0 0 0 -4.9473 1.0463 2.6090 H 0 0 0 0 0 0 -11.7651 0.1871 0.6772 H 0 0 0 0 0 0 -11.4999 -1.5295 0.8835 H 0 0 0 0 0 0 -10.6028 0.2134 -1.4507 H 0 0 0 0 0 0 -11.7241 -1.1269 -1.5107 H 0 0 0 0 0 0 -9.5093 -1.8423 -2.3910 H 0 0 0 0 0 0 -9.8583 -2.6873 -0.9056 H 0 0 0 0 0 0 -7.9291 -0.3718 -1.3163 H 0 0 0 0 0 0 -7.5811 -1.9718 -0.7020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04316941 > -119.706 > 0.000131006 > 1 > ZINC04316941-1955 $$$$ ZINC04317212 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.5568 6.5919 -3.3504 C 0 0 0 0 0 0 -9.7264 5.7539 -2.2169 O 0 0 0 0 0 0 -8.7856 5.8224 -1.2127 C 0 0 0 0 0 0 -8.9753 4.9762 -0.1023 C 0 0 0 0 0 0 -8.0643 4.9769 0.9711 C 0 0 0 0 0 0 -6.9433 5.8313 0.9469 C 0 0 0 0 0 0 -6.7438 6.6814 -0.1602 C 0 0 0 0 0 0 -7.6564 6.6787 -1.2330 C 0 0 0 0 0 0 -5.9553 5.8336 2.1031 C 0 0 0 0 0 0 -4.7277 4.9735 1.8469 C 0 0 0 0 0 0 -4.8109 3.5055 2.2212 C 0 0 0 0 0 0 -5.8021 2.9899 2.7394 O 0 0 0 0 0 0 -3.6909 2.8101 1.9455 N 0 0 0 0 0 0 -3.7235 1.8344 2.1783 H 0 0 0 0 0 0 -2.5470 3.3770 1.3791 C 0 0 0 0 0 0 -2.4773 4.6423 1.0746 N 0 0 0 0 0 0 -3.6662 5.4836 1.3332 N 0 0 0 0 0 0 -1.5249 2.4687 1.1877 N 0 0 0 0 0 0 -0.2463 2.8378 0.6104 C 0 0 0 0 0 0 0.6709 1.6413 0.4840 C 0 0 0 0 0 0 1.7652 1.4862 1.3741 C 0 0 0 0 0 0 2.6186 0.3630 1.2775 C 0 0 0 0 0 0 2.3427 -0.5850 0.2795 C 0 0 0 0 0 0 1.2773 -0.4378 -0.5844 C 0 0 0 0 0 0 0.4151 0.6675 -0.5108 C 0 0 0 0 0 0 1.2373 -1.4892 -1.4409 O 0 0 0 0 0 0 2.3256 -2.3076 -1.0947 C 0 0 0 0 0 0 3.0059 -1.7331 -0.0082 O 0 0 0 0 0 0 -9.5755 7.6466 -3.0727 H 0 0 0 0 0 0 -8.6252 6.3713 -3.8733 H 0 0 0 0 0 0 -10.3752 6.4210 -4.0496 H 0 0 0 0 0 0 -9.8305 4.3170 -0.0771 H 0 0 0 0 0 0 -8.2273 4.3126 1.8084 H 0 0 0 0 0 0 -5.8829 7.3344 -0.1936 H 0 0 0 0 0 0 -7.4647 7.3426 -2.0615 H 0 0 0 0 0 0 -6.4531 5.5041 3.0159 H 0 0 0 0 0 0 -5.6354 6.8582 2.2940 H 0 0 0 0 0 0 -1.5759 1.4912 1.4258 H 0 0 0 0 0 0 0.2239 3.6077 1.2248 H 0 0 0 0 0 0 -0.4030 3.2768 -0.3767 H 0 0 0 0 0 0 1.9537 2.2296 2.1356 H 0 0 0 0 0 0 3.4562 0.2337 1.9470 H 0 0 0 0 0 0 -0.4131 0.7663 -1.1974 H 0 0 0 0 0 0 3.0029 -2.3942 -1.9453 H 0 0 0 0 0 0 1.9655 -3.2994 -0.8186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04317212 > 28.0154 > 8.82369e-05 > 1 > ZINC04317212-1956 $$$$ ZINC04317212 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -9.1606 7.4911 -3.4316 C 0 0 0 0 0 0 -9.4014 6.3007 -2.6961 O 0 0 0 0 0 0 -8.6451 6.0703 -1.5678 C 0 0 0 0 0 0 -8.9218 4.8935 -0.8444 C 0 0 0 0 0 0 -8.1994 4.5749 0.3213 C 0 0 0 0 0 0 -7.1808 5.4350 0.7801 C 0 0 0 0 0 0 -6.8976 6.6163 0.0641 C 0 0 0 0 0 0 -7.6223 6.9333 -1.1015 C 0 0 0 0 0 0 -6.3965 5.0937 2.0422 C 0 0 0 0 0 0 -5.1580 4.2519 1.8228 C 0 0 0 0 0 0 -4.2844 3.9273 3.0172 C 0 0 0 0 0 0 -4.6013 4.3550 4.1256 O 0 0 0 0 0 0 -3.1319 3.1458 2.8122 N 0 0 0 0 0 0 -3.5034 2.6585 -0.3859 H 0 0 0 0 0 0 -2.8804 2.7482 1.6084 C 0 0 0 0 0 0 -3.7056 3.0479 0.5245 N 0 0 0 0 0 0 -4.8208 3.7946 0.6505 N 0 0 0 0 0 0 -1.7749 1.9843 1.3344 N 0 0 0 0 0 0 -0.6739 2.5435 0.5707 C 0 0 0 0 0 0 0.4585 1.5588 0.3572 C 0 0 0 0 0 0 1.8011 1.9719 0.5619 C 0 0 0 0 0 0 2.8725 1.0703 0.3655 C 0 0 0 0 0 0 2.5622 -0.2375 -0.0384 C 0 0 0 0 0 0 1.2595 -0.6422 -0.2413 C 0 0 0 0 0 0 0.1777 0.2322 -0.0535 C 0 0 0 0 0 0 1.2417 -1.9431 -0.6257 O 0 0 0 0 0 0 2.5854 -2.3524 -0.6566 C 0 0 0 0 0 0 3.4040 -1.2717 -0.2886 O 0 0 0 0 0 0 -9.3398 8.3787 -2.8232 H 0 0 0 0 0 0 -8.1426 7.5189 -3.8223 H 0 0 0 0 0 0 -9.8410 7.5321 -4.2821 H 0 0 0 0 0 0 -9.6994 4.2285 -1.1905 H 0 0 0 0 0 0 -8.4289 3.6657 0.8578 H 0 0 0 0 0 0 -6.1199 7.2846 0.4046 H 0 0 0 0 0 0 -7.3732 7.8459 -1.6202 H 0 0 0 0 0 0 -7.0569 4.5788 2.7407 H 0 0 0 0 0 0 -6.1130 6.0217 2.5400 H 0 0 0 0 0 0 -1.4006 1.5227 2.1523 H 0 0 0 0 0 0 -0.2984 3.4268 1.0913 H 0 0 0 0 0 0 -1.0280 2.8797 -0.4048 H 0 0 0 0 0 0 2.0175 2.9840 0.8733 H 0 0 0 0 0 0 3.8978 1.3726 0.5200 H 0 0 0 0 0 0 -0.8340 -0.1072 -0.2204 H 0 0 0 0 0 0 2.8451 -2.6821 -1.6633 H 0 0 0 0 0 0 2.7329 -3.1771 0.0419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 17 2 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04317212 > 33.0013 > 7.61626e-05 > 1 > ZINC04317212-1957 $$$$ ZINC04317212 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -8.3843 8.8713 -2.2977 C 0 0 0 0 0 0 -8.5937 8.5609 -0.9278 O 0 0 0 0 0 0 -8.2578 7.2997 -0.4884 C 0 0 0 0 0 0 -8.4747 7.0222 0.8757 C 0 0 0 0 0 0 -8.1596 5.7613 1.4166 C 0 0 0 0 0 0 -7.6161 4.7555 0.5916 C 0 0 0 0 0 0 -7.4006 5.0207 -0.7761 C 0 0 0 0 0 0 -7.7169 6.2832 -1.3141 C 0 0 0 0 0 0 -7.2474 3.4001 1.1730 C 0 0 0 0 0 0 -5.7730 3.0534 1.0199 C 0 0 0 0 0 0 -4.7233 3.9157 1.4238 C 0 0 0 0 0 0 -4.9673 5.1570 1.9372 O 0 0 0 0 0 0 -3.4401 3.5263 1.2952 N 0 0 0 0 0 0 -5.7935 5.5067 1.6326 H 0 0 0 0 0 0 -3.2589 2.3179 0.7726 C 0 0 0 0 0 0 -4.2098 1.4650 0.3664 N 0 0 0 0 0 0 -5.4921 1.8362 0.4950 N 0 0 0 0 0 0 -1.9550 1.9305 0.6426 N 0 0 0 0 0 0 -1.4732 0.6454 0.1762 C 0 0 0 0 0 0 0.0389 0.5801 0.1311 C 0 0 0 0 0 0 0.7596 1.4825 -0.6943 C 0 0 0 0 0 0 2.1719 1.4427 -0.7468 C 0 0 0 0 0 0 2.8284 0.4854 0.0425 C 0 0 0 0 0 0 2.1307 -0.3924 0.8463 C 0 0 0 0 0 0 0.7286 -0.3739 0.9165 C 0 0 0 0 0 0 3.0022 -1.2037 1.4972 O 0 0 0 0 0 0 4.2824 -0.8079 1.0758 C 0 0 0 0 0 0 4.1598 0.2527 0.1631 O 0 0 0 0 0 0 -7.3305 8.7920 -2.5681 H 0 0 0 0 0 0 -8.9748 8.2244 -2.9479 H 0 0 0 0 0 0 -8.6957 9.8988 -2.4853 H 0 0 0 0 0 0 -8.8911 7.7904 1.5116 H 0 0 0 0 0 0 -8.3411 5.5778 2.4666 H 0 0 0 0 0 0 -6.9870 4.2567 -1.4204 H 0 0 0 0 0 0 -7.5347 6.4466 -2.3653 H 0 0 0 0 0 0 -7.8603 2.6387 0.6881 H 0 0 0 0 0 0 -7.4951 3.3635 2.2343 H 0 0 0 0 0 0 -1.2825 2.5878 1.0005 H 0 0 0 0 0 0 -1.8677 0.4540 -0.8231 H 0 0 0 0 0 0 -1.8658 -0.1394 0.8247 H 0 0 0 0 0 0 0.2243 2.2075 -1.2907 H 0 0 0 0 0 0 2.7307 2.1235 -1.3714 H 0 0 0 0 0 0 0.2021 -1.0681 1.5545 H 0 0 0 0 0 0 4.7850 -1.6479 0.5949 H 0 0 0 0 0 0 4.8667 -0.4830 1.9375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04317212 > -14.1927 > 0.000130686 > 1 > ZINC04317212-1958 $$$$ ZINC04317740 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.7100 -0.1042 0.4033 C 0 0 0 0 0 0 2.5329 1.2950 0.0211 N 0 0 0 0 0 0 3.7743 1.9861 -0.3195 C 0 0 0 0 0 0 1.3180 1.9024 -0.0057 C 0 0 0 0 0 0 0.1245 1.1438 0.0203 C 0 0 0 0 0 0 -1.1351 1.7716 -0.0094 C 0 0 0 0 0 0 -1.2311 3.1784 -0.0617 C 0 0 0 0 0 0 -0.0481 3.9415 -0.0844 C 0 0 0 0 0 0 1.2105 3.3117 -0.0588 C 0 0 0 0 0 0 -2.4133 3.8259 -0.0917 N 0 0 0 0 0 0 -3.7570 3.2426 -0.0064 C 0 0 2 0 0 0 -3.8029 2.3298 -0.6014 H 0 0 0 0 0 0 -4.8456 4.2025 -0.4998 C 0 0 0 0 0 0 -5.8145 4.2764 0.6710 C 0 0 0 0 0 0 -6.8426 4.9511 0.6126 O 0 0 0 0 0 0 -5.3957 3.5300 1.7061 N 0 0 0 0 0 0 -4.2385 2.9125 1.4116 C 0 0 0 0 0 0 -3.5925 2.1730 2.1545 O 0 0 0 0 0 0 -6.0884 3.4092 2.9557 C 0 0 0 0 0 0 -6.5914 4.5566 3.6168 C 0 0 0 0 0 0 -7.2691 4.4365 4.8448 C 0 0 0 0 0 0 -7.4519 3.1716 5.4305 C 0 0 0 0 0 0 -6.9577 2.0225 4.7851 C 0 0 0 0 0 0 -6.2817 2.1405 3.5556 C 0 0 0 0 0 0 -8.1071 3.0693 6.6214 O 0 0 0 0 0 0 2.4201 -0.7633 -0.4160 H 0 0 0 0 0 0 3.7443 -0.3293 0.6664 H 0 0 0 0 0 0 2.1004 -0.3484 1.2745 H 0 0 0 0 0 0 4.0962 2.6214 0.5066 H 0 0 0 0 0 0 4.5828 1.2887 -0.5425 H 0 0 0 0 0 0 3.6410 2.6108 -1.2038 H 0 0 0 0 0 0 0.1515 0.0662 0.0570 H 0 0 0 0 0 0 -2.0151 1.1489 0.0234 H 0 0 0 0 0 0 -0.0877 5.0196 -0.1248 H 0 0 0 0 0 0 2.0907 3.9351 -0.0693 H 0 0 0 0 0 0 -2.3504 4.8064 0.1401 H 0 0 0 0 0 0 -4.4706 5.2010 -0.7248 H 0 0 0 0 0 0 -5.3569 3.8189 -1.3830 H 0 0 0 0 0 0 -6.4662 5.5411 3.1897 H 0 0 0 0 0 0 -7.6500 5.3186 5.3386 H 0 0 0 0 0 0 -7.0880 1.0441 5.2226 H 0 0 0 0 0 0 -5.9086 1.2441 3.0813 H 0 0 0 0 0 0 -8.1730 2.1834 6.9412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 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 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04317740 > 11_R_10_17_13_12 > 28.7736 > 4.22988e-05 > 1 > 11_R_10_17_13_12 > 11_R_10_17_13_12 > ZINC04317740-1959 $$$$ ZINC04317740 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.5773 -0.0683 -0.2851 C 0 0 0 0 0 0 2.2637 1.2388 0.2927 N 0 0 0 0 0 0 3.3391 1.7822 1.1230 C 0 0 0 0 0 0 1.0873 1.8761 0.0924 C 0 0 0 0 0 0 0.2239 1.4832 -0.9596 C 0 0 0 0 0 0 -1.0010 2.1430 -1.1740 C 0 0 0 0 0 0 -1.3689 3.2023 -0.3245 C 0 0 0 0 0 0 -0.5263 3.6187 0.7220 C 0 0 0 0 0 0 0.6955 2.9507 0.9281 C 0 0 0 0 0 0 -3.9079 3.1445 -0.2875 C 0 0 2 0 0 0 -3.8360 2.1365 -0.7004 H 0 0 0 0 0 0 -5.2087 3.8130 -0.7551 C 0 0 0 0 0 0 -6.0371 3.9105 0.5222 C 0 0 0 0 0 0 -7.1768 4.3623 0.5106 O 0 0 0 0 0 0 -5.3450 3.4669 1.5859 N 0 0 0 0 0 0 -4.1261 3.0457 1.2183 C 0 0 0 0 0 0 -3.1980 2.7057 1.9477 O 0 0 0 0 0 0 -5.8249 3.4694 2.9353 C 0 0 0 0 0 0 -6.4853 4.6053 3.4650 C 0 0 0 0 0 0 -6.9460 4.6093 4.7947 C 0 0 0 0 0 0 -6.7562 3.4824 5.6130 C 0 0 0 0 0 0 -6.1049 2.3452 5.0995 C 0 0 0 0 0 0 -5.6422 2.3383 3.7695 C 0 0 0 0 0 0 -7.2068 3.5055 6.8984 O 0 0 0 0 0 0 2.8743 0.0337 -1.3298 H 0 0 0 0 0 0 3.3928 -0.5637 0.2446 H 0 0 0 0 0 0 1.7185 -0.7391 -0.2332 H 0 0 0 0 0 0 3.1259 1.6230 2.1811 H 0 0 0 0 0 0 4.3002 1.3138 0.9041 H 0 0 0 0 0 0 3.4671 2.8521 0.9535 H 0 0 0 0 0 0 0.4966 0.6763 -1.6245 H 0 0 0 0 0 0 -1.6360 1.8259 -1.9879 H 0 0 0 0 0 0 -0.8047 4.4254 1.3841 H 0 0 0 0 0 0 1.3207 3.2685 1.7501 H 0 0 0 0 0 0 -5.0652 4.8115 -1.1696 H 0 0 0 0 0 0 -5.7433 3.2073 -1.4888 H 0 0 0 0 0 0 -6.6544 5.4871 2.8637 H 0 0 0 0 0 0 -7.4516 5.4792 5.1895 H 0 0 0 0 0 0 -5.9544 1.4726 5.7183 H 0 0 0 0 0 0 -5.1463 1.4505 3.4046 H 0 0 0 0 0 0 -7.0867 2.6973 7.3729 H 0 0 0 0 0 0 -2.6708 3.9305 -0.5702 N 0 3 0 0 0 0 -2.6958 4.2413 -1.5303 H 0 0 0 0 0 0 -2.6945 4.7497 0.0212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 10 42 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 42 43 1 0 0 0 42 44 1 0 0 0 M CHG 1 42 1 M END > ZINC04317740 > 10_R_42_16_12_11 > 16.3775 > 9.80003e-05 > 1 > 10_R_42_16_12_11 > 10_R_42_16_12_11 > ZINC04317740-1960 $$$$ ZINC04317740 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 1.9520 0.3315 1.6435 C 0 0 0 0 0 0 3.3611 1.6375 0.1050 C 0 0 0 0 0 0 0.8544 1.8673 -0.0196 C 0 0 0 0 0 0 -0.0099 1.5041 -1.0779 C 0 0 0 0 0 0 -1.1452 2.2976 -1.3644 C 0 0 0 0 0 0 -1.4149 3.4477 -0.5882 C 0 0 0 0 0 0 -0.5334 3.8286 0.4484 C 0 0 0 0 0 0 0.6008 3.0361 0.7365 C 0 0 0 0 0 0 -3.9711 3.5457 -0.6010 C 0 0 2 0 0 0 -4.0531 2.6754 -1.2546 H 0 0 0 0 0 0 -5.2163 4.4330 -0.7514 C 0 0 0 0 0 0 -5.9133 4.3058 0.6009 C 0 0 0 0 0 0 -6.9650 4.8887 0.8341 O 0 0 0 0 0 0 -5.2063 3.5299 1.4416 N 0 0 0 0 0 0 -4.0915 3.0792 0.8494 C 0 0 0 0 0 0 -3.1729 2.4374 1.3608 O 0 0 0 0 0 0 -5.5765 3.2316 2.7932 C 0 0 0 0 0 0 -6.0527 4.2487 3.6579 C 0 0 0 0 0 0 -6.4056 3.9531 4.9888 C 0 0 0 0 0 0 -6.2836 2.6379 5.4742 C 0 0 0 0 0 0 -5.8163 1.6194 4.6262 C 0 0 0 0 0 0 -5.4687 1.9103 3.2941 C 0 0 0 0 0 0 -6.6128 2.3348 6.7603 O 0 0 0 0 0 0 0.9947 -0.1799 1.7582 H 0 0 0 0 0 0 2.7387 -0.4140 1.7733 H 0 0 0 0 0 0 2.0436 1.0588 2.4520 H 0 0 0 0 0 0 3.5292 2.4358 0.8298 H 0 0 0 0 0 0 4.1773 0.9192 0.2036 H 0 0 0 0 0 0 3.4252 2.0700 -0.8949 H 0 0 0 0 0 0 0.1703 0.6140 -1.6673 H 0 0 0 0 0 0 -1.8127 1.9991 -2.1614 H 0 0 0 0 0 0 -0.7334 4.7022 1.0539 H 0 0 0 0 0 0 1.2511 3.3266 1.5516 H 0 0 0 0 0 0 -4.9902 5.4824 -0.9444 H 0 0 0 0 0 0 -5.8855 4.0759 -1.5364 H 0 0 0 0 0 0 -6.1640 5.2680 3.3158 H 0 0 0 0 0 0 -6.7711 4.7431 5.6291 H 0 0 0 0 0 0 -5.7335 0.6093 5.0018 H 0 0 0 0 0 0 -5.1245 1.0988 2.6704 H 0 0 0 0 0 0 -7.0340 3.0341 7.2380 H 0 0 0 0 0 0 2.0487 0.9787 0.3122 N 0 3 0 0 0 0 2.0597 0.2004 -0.3357 H 0 0 0 0 0 0 -2.6746 4.2591 -0.8322 N 0 3 0 0 0 0 -2.6771 4.6119 -1.7797 H 0 0 0 0 0 0 -2.6690 5.0611 -0.2167 H 0 0 0 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 41 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 41 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 41 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 9 43 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 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 23 40 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 43 45 1 0 0 0 M CHG 2 41 1 43 1 M END > ZINC04317740 > 9_R_43_15_11_10 > 105.81 > 7.28913e-05 > 1 > 9_R_43_15_11_10 > 9_R_43_15_11_10 > ZINC04317740-1961 $$$$ ZINC04317740 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 2.9148 0.9598 1.4493 C 0 0 0 0 0 0 3.3962 1.3159 -0.9430 C 0 0 0 0 0 0 1.1071 1.7953 -0.0578 C 0 0 0 0 0 0 -0.0966 1.1352 -0.3703 C 0 0 0 0 0 0 -1.2868 1.8802 -0.4655 C 0 0 0 0 0 0 -1.2825 3.2774 -0.2439 C 0 0 0 0 0 0 -0.0637 3.9261 0.0485 C 0 0 0 0 0 0 1.1342 3.1914 0.1450 C 0 0 0 0 0 0 -2.4104 4.0128 -0.2840 N 0 0 0 0 0 0 -3.7913 3.5130 -0.2245 C 0 0 2 0 0 0 -3.9358 2.7329 -0.9728 H 0 0 0 0 0 0 -4.8329 4.6136 -0.4605 C 0 0 0 0 0 0 -5.7384 4.5192 0.7603 C 0 0 0 0 0 0 -6.7124 5.2579 0.8957 O 0 0 0 0 0 0 -5.3222 3.5655 1.6101 N 0 0 0 0 0 0 -4.2228 2.9547 1.1383 C 0 0 0 0 0 0 -3.5707 2.0713 1.6989 O 0 0 0 0 0 0 -5.9626 3.2417 2.8514 C 0 0 0 0 0 0 -6.3734 4.2635 3.7428 C 0 0 0 0 0 0 -7.0034 3.9440 4.9610 C 0 0 0 0 0 0 -7.2280 2.5981 5.3061 C 0 0 0 0 0 0 -6.8242 1.5745 4.4314 C 0 0 0 0 0 0 -6.1981 1.8919 3.2114 C 0 0 0 0 0 0 -7.8352 2.2748 6.4824 O 0 0 0 0 0 0 2.1390 0.6792 2.1641 H 0 0 0 0 0 0 3.7259 0.2358 1.5402 H 0 0 0 0 0 0 3.2996 1.9387 1.7395 H 0 0 0 0 0 0 3.8089 2.3123 -0.7771 H 0 0 0 0 0 0 4.2193 0.6002 -0.9196 H 0 0 0 0 0 0 2.9659 1.2931 -1.9458 H 0 0 0 0 0 0 -0.1376 0.0666 -0.5265 H 0 0 0 0 0 0 -2.2047 1.3555 -0.6868 H 0 0 0 0 0 0 -0.0396 4.9941 0.2160 H 0 0 0 0 0 0 2.0506 3.7118 0.3840 H 0 0 0 0 0 0 -2.3020 4.9725 0.0140 H 0 0 0 0 0 0 -4.4023 5.6135 -0.5151 H 0 0 0 0 0 0 -5.4138 4.4388 -1.3667 H 0 0 0 0 0 0 -6.2162 5.3049 3.5007 H 0 0 0 0 0 0 -7.3112 4.7414 5.6211 H 0 0 0 0 0 0 -6.9987 0.5419 4.6967 H 0 0 0 0 0 0 -5.9022 1.0834 2.5589 H 0 0 0 0 0 0 -8.1286 3.0218 6.9808 H 0 0 0 0 0 0 2.3712 0.9777 0.0714 N 0 3 0 0 0 0 2.1292 0.0145 -0.1189 H 0 0 0 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 43 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 2 43 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 43 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 43 44 1 0 0 0 M CHG 1 43 1 M END > ZINC04317740 > 10_R_9_16_12_11 > 54.5269 > 0.000108664 > 1 > 10_R_9_16_12_11 > 10_R_9_16_12_11 > ZINC04317740-1962 $$$$ ZINC04322035 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.1329 3.4081 -0.1665 C 0 0 0 0 0 0 5.6190 3.4166 -0.1140 C 0 0 0 0 0 0 4.9188 4.6393 -0.0901 C 0 0 0 0 0 0 3.5126 4.6471 -0.0442 C 0 0 0 0 0 0 2.8038 3.4303 -0.0235 C 0 0 0 0 0 0 3.4942 2.1798 -0.0493 C 0 0 0 0 0 0 4.9071 2.1994 -0.0954 C 0 0 0 0 0 0 2.4868 1.1499 -0.0194 C 0 0 0 0 0 0 1.2333 1.8164 0.0234 C 0 0 0 0 0 0 1.4320 3.1900 0.0210 N 0 0 0 0 0 0 0.7013 3.8839 0.0467 H 0 0 0 0 0 0 0.0270 1.1796 0.0614 N 0 0 0 0 0 0 0.2019 -0.1447 0.0481 C 0 0 0 0 0 0 1.3531 -0.8407 0.0122 N 0 0 0 0 0 0 2.5290 -0.1887 -0.0241 N 0 0 0 0 0 0 -0.9777 -0.8508 0.0959 N 0 0 0 0 0 0 -1.0954 -2.1734 0.0166 N 0 0 0 0 0 0 -2.2466 -2.7500 0.1232 C 0 0 0 0 0 0 -3.5397 -1.9898 0.3670 C 0 0 0 0 0 0 -2.3037 -4.2347 0.0146 C 0 0 0 0 0 0 -3.4705 -4.8427 -0.5122 C 0 0 0 0 0 0 -3.5800 -6.2424 -0.6219 C 0 0 0 0 0 0 -2.5198 -7.0647 -0.2048 C 0 0 0 0 0 0 -1.3508 -6.4832 0.3157 C 0 0 0 0 0 0 -1.2321 -5.0838 0.4231 C 0 0 0 0 0 0 -0.0626 -4.5965 0.9356 O 0 0 0 0 0 0 7.4733 3.3921 -1.2021 H 0 0 0 0 0 0 7.5459 4.2933 0.3180 H 0 0 0 0 0 0 7.5348 2.5302 0.3406 H 0 0 0 0 0 0 5.4577 5.5759 -0.1074 H 0 0 0 0 0 0 2.9841 5.5891 -0.0255 H 0 0 0 0 0 0 5.4387 1.2587 -0.1168 H 0 0 0 0 0 0 -1.7851 -0.2543 0.1528 H 0 0 0 0 0 0 -4.2016 -2.0600 -0.4952 H 0 0 0 0 0 0 -4.0620 -2.4098 1.2268 H 0 0 0 0 0 0 -3.4083 -0.9299 0.5747 H 0 0 0 0 0 0 -4.3026 -4.2445 -0.8488 H 0 0 0 0 0 0 -4.4784 -6.6851 -1.0276 H 0 0 0 0 0 0 -2.5981 -8.1391 -0.2859 H 0 0 0 0 0 0 -0.5326 -7.1133 0.6332 H 0 0 0 0 0 0 0.0079 -3.6571 0.7844 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 15 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 2 0 0 0 10 11 1 0 0 0 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 16 33 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 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 26 1 0 0 0 26 41 1 0 0 0 M END > ZINC04322035 > 21.1838 > 0.000111106 > 1 > ZINC04322035-1963 $$$$ ZINC04322748 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.9447 0.5199 4.7352 C 0 0 0 0 0 0 -0.5647 0.1645 4.2187 C 0 0 0 0 0 0 0.5321 1.0059 4.4923 C 0 0 0 0 0 0 1.8129 0.6755 4.0119 C 0 0 0 0 0 0 2.0047 -0.4966 3.2558 C 0 0 0 0 0 0 0.9237 -1.3599 2.9657 C 0 0 0 0 0 0 -0.3706 -1.0099 3.4613 C 0 0 0 0 0 0 -1.2834 -1.9861 3.0654 N 0 0 0 0 0 0 -2.2700 -2.0004 3.2687 H 0 0 0 0 0 0 -0.6019 -2.9468 2.3323 C 0 0 0 0 0 0 0.7714 -2.5977 2.2437 C 0 0 0 0 0 0 1.6175 -3.3905 1.5738 N 0 0 0 0 0 0 1.1046 -4.4980 1.0081 N 0 0 0 0 0 0 -0.2074 -4.7692 1.1339 C 0 0 0 0 0 0 -1.1471 -4.0644 1.7710 N 0 0 0 0 0 0 -0.7038 -5.9034 0.5340 N 0 0 0 0 0 0 0.0057 -6.8197 -0.1257 N 0 0 0 0 0 0 -0.5814 -7.8161 -0.6997 C 0 0 0 0 0 0 -2.0388 -8.0211 -0.8679 C 0 0 0 0 0 0 -2.8695 -6.9552 -1.2857 C 0 0 0 0 0 0 -4.2578 -7.1343 -1.4678 C 0 0 0 0 0 0 -4.8096 -8.4128 -1.2380 C 0 0 0 0 0 0 -3.9915 -9.4875 -0.8427 C 0 0 0 0 0 0 -2.5974 -9.3078 -0.6581 C 0 0 0 0 0 0 -1.7511 -10.3304 -0.2769 O 0 0 0 0 0 0 -2.2975 -11.6203 -0.0415 C 0 0 0 0 0 0 -5.1140 -6.0077 -1.8910 N 0 3 0 0 0 0 -4.5952 -4.9042 -2.0221 O 0 0 0 0 0 0 -6.3053 -6.2281 -2.0832 O 0 5 0 0 0 0 -2.3176 -0.2661 5.3923 H 0 0 0 0 0 0 -1.9306 1.4527 5.2996 H 0 0 0 0 0 0 -2.6410 0.6390 3.9048 H 0 0 0 0 0 0 0.3994 1.9089 5.0710 H 0 0 0 0 0 0 2.6520 1.3226 4.2229 H 0 0 0 0 0 0 2.9900 -0.7456 2.8887 H 0 0 0 0 0 0 -1.6879 -6.0240 0.6995 H 0 0 0 0 0 0 0.0612 -8.5995 -1.1036 H 0 0 0 0 0 0 -2.4315 -5.9867 -1.4843 H 0 0 0 0 0 0 -5.8698 -8.5752 -1.3720 H 0 0 0 0 0 0 -4.4637 -10.4457 -0.6890 H 0 0 0 0 0 0 -3.0303 -11.6027 0.7663 H 0 0 0 0 0 0 -2.7580 -12.0296 -0.9417 H 0 0 0 0 0 0 -1.4981 -12.2992 0.2557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 11 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 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 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04322748 > 31.8434 > 7.37591e-05 > 1 > ZINC04322748-1964 $$$$ ZINC04333542 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.5732 -4.8354 4.4061 C 0 0 0 0 0 0 -3.3067 -4.2982 3.1942 C 0 0 0 0 0 0 -4.7193 -4.4234 3.1103 C 0 0 0 0 0 0 -5.4274 -3.9283 1.9897 C 0 0 0 0 0 0 -4.6852 -3.3142 0.9675 C 0 0 0 0 0 0 -3.3144 -3.1994 1.0522 C 0 0 0 0 0 0 -2.5797 -3.6775 2.1499 C 0 0 0 0 0 0 -2.9053 -2.5506 -0.1078 N 0 0 0 0 0 0 -4.0332 -2.2684 -0.8822 C 0 0 0 0 0 0 -4.0755 -1.6910 -1.9670 O 0 0 0 0 0 0 -5.1171 -2.7551 -0.1993 O 0 0 0 0 0 0 -1.5313 -2.1981 -0.4547 C 0 0 0 0 0 0 -1.0896 -0.9023 0.2526 C 0 0 0 0 0 0 0.3252 -0.4874 -0.1019 C 0 0 0 0 0 0 1.2397 -0.4912 0.8059 N 0 0 0 0 0 0 2.4760 -0.0843 0.2631 O 0 0 0 0 0 0 3.4822 -0.1108 1.1775 C 0 0 0 0 0 0 3.3773 -0.4517 2.3594 O 0 0 0 0 0 0 4.7672 0.3166 0.6191 C 0 0 0 0 0 0 5.9801 0.4104 1.2529 C 0 0 0 0 0 0 7.0254 0.8658 0.3945 C 0 0 0 0 0 0 6.5951 1.1132 -0.8838 C 0 0 0 0 0 0 4.8900 0.7911 -1.0614 S 0 0 0 0 0 0 0.4779 -0.1495 -1.4314 N 0 0 0 0 0 0 -2.3464 -5.8933 4.2715 H 0 0 0 0 0 0 -1.6354 -4.3016 4.5650 H 0 0 0 0 0 0 -3.1776 -4.7251 5.3070 H 0 0 0 0 0 0 -5.2667 -4.9007 3.9108 H 0 0 0 0 0 0 -6.5016 -4.0170 1.9209 H 0 0 0 0 0 0 -1.5051 -3.5708 2.1924 H 0 0 0 0 0 0 -1.4507 -2.0950 -1.5381 H 0 0 0 0 0 0 -0.8703 -3.0210 -0.1795 H 0 0 0 0 0 0 -1.1637 -1.0294 1.3343 H 0 0 0 0 0 0 -1.7680 -0.0857 0.0013 H 0 0 0 0 0 0 6.1429 0.1684 2.2938 H 0 0 0 0 0 0 8.0407 0.9932 0.7427 H 0 0 0 0 0 0 7.1703 1.4636 -1.7292 H 0 0 0 0 0 0 1.3691 0.1451 -1.8009 H 0 0 0 0 0 0 -0.2682 -0.1575 -2.1097 H 0 0 0 0 0 0 1 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 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 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 24 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04333542 > 16.0822 > 0.000106235 > 1 > ZINC04333542-1965 $$$$ ZINC04335551 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -5.2628 1.2087 2.6650 C 0 0 0 0 0 0 -4.9409 2.5855 2.8001 O 0 0 0 0 0 0 -3.8211 3.0599 2.1466 C 0 0 0 0 0 0 -2.8678 2.2229 1.5196 C 0 0 0 0 0 0 -1.7464 2.7617 0.8504 C 0 0 0 0 0 0 -1.5815 4.1619 0.8238 C 0 0 0 0 0 0 -2.5123 5.0226 1.4551 C 0 0 0 0 0 0 -3.6258 4.4587 2.1151 C 0 0 0 0 0 0 -4.5383 5.2889 2.7134 O 0 0 0 0 0 0 -4.3196 5.4432 4.1047 C 0 0 0 0 0 0 -2.3993 6.3983 1.4714 O 0 0 0 0 0 0 -1.3195 6.9956 0.7704 C 0 0 0 0 0 0 -0.7481 1.9317 0.1381 C 0 0 0 0 0 0 -0.8966 0.7185 -0.4483 C 0 0 0 0 0 0 0.2958 0.0998 -1.0632 C 0 0 0 0 0 0 1.4334 0.5622 -1.0750 O 0 0 0 0 0 0 0.0402 -1.0840 -1.6518 N 0 0 0 0 0 0 -1.2454 -1.6700 -1.6831 N 0 0 0 0 0 0 -2.3339 -1.0537 -1.0789 C 0 0 0 0 0 0 -2.1580 0.0921 -0.5034 N 0 0 0 0 0 0 -3.6867 -1.6765 -1.1280 C 0 0 0 0 0 0 -3.8288 -3.0803 -1.0545 C 0 0 0 0 0 0 -5.1107 -3.6639 -1.1024 C 0 0 0 0 0 0 -6.2534 -2.8490 -1.2219 C 0 0 0 0 0 0 -6.1163 -1.4489 -1.2892 C 0 0 0 0 0 0 -4.8361 -0.8633 -1.2412 C 0 0 0 0 0 0 -5.3496 0.9169 1.6171 H 0 0 0 0 0 0 -4.5210 0.5774 3.1555 H 0 0 0 0 0 0 -6.2241 1.0163 3.1409 H 0 0 0 0 0 0 -2.9817 1.1530 1.5600 H 0 0 0 0 0 0 -0.7254 4.5607 0.3027 H 0 0 0 0 0 0 -5.0563 6.1333 4.5152 H 0 0 0 0 0 0 -4.4178 4.4942 4.6332 H 0 0 0 0 0 0 -3.3281 5.8529 4.3032 H 0 0 0 0 0 0 -0.3579 6.6912 1.1855 H 0 0 0 0 0 0 -1.3502 6.7515 -0.2924 H 0 0 0 0 0 0 -1.3889 8.0794 0.8611 H 0 0 0 0 0 0 0.2438 2.3638 0.1364 H 0 0 0 0 0 0 0.7848 -1.5925 -2.1018 H 0 0 0 0 0 0 -1.3552 -2.5095 -2.2318 H 0 0 0 0 0 0 -2.9634 -3.7164 -0.9426 H 0 0 0 0 0 0 -5.2198 -4.7372 -1.0407 H 0 0 0 0 0 0 -7.2364 -3.2967 -1.2560 H 0 0 0 0 0 0 -6.9922 -0.8219 -1.3755 H 0 0 0 0 0 0 -4.7361 0.2126 -1.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04335551 > 43.6255 > 5.67952e-05 > 1 > ZINC04335551-1966 $$$$ ZINC04337669 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -1.7970 -1.8422 -7.5377 C 0 0 0 0 0 0 -1.9629 -2.5285 -6.2874 N 0 0 0 0 0 0 -2.7821 -2.0559 -5.2784 C 0 0 0 0 0 0 -2.9373 -2.6976 -4.0983 C 0 0 0 0 0 0 -2.2138 -3.9388 -3.8222 C 0 0 0 0 0 0 -2.2464 -4.5362 -2.7425 O 0 0 0 0 0 0 -1.4081 -4.4033 -4.8901 N 0 0 0 0 0 0 -1.2438 -3.7291 -6.1186 C 0 0 0 0 0 0 -0.4984 -4.1522 -7.0039 O 0 0 0 0 0 0 -0.6572 -5.6256 -4.6827 C 0 0 0 0 0 0 -4.0313 -1.9795 -2.8329 S 0 0 0 0 0 0 -5.1312 -2.9252 -2.6018 O 0 0 0 0 0 0 -4.3229 -0.5950 -3.2346 O 0 0 0 0 0 0 -3.1433 -1.8897 -1.3678 N 0 0 2 0 0 0 -1.9202 -1.0906 -1.3303 C 0 0 0 0 0 0 -1.4055 -0.9619 0.1087 C 0 0 0 0 0 0 -0.1424 -0.1609 0.1730 C 0 0 0 0 0 0 1.1214 -0.6479 0.3934 C 0 0 0 0 0 0 2.0199 0.4064 0.3715 N 0 0 0 0 0 0 3.0133 0.2990 0.5140 H 0 0 0 0 0 0 1.3685 1.6000 0.1403 C 0 0 0 0 0 0 -0.0110 1.2636 0.0127 C 0 0 0 0 0 0 -0.9149 2.3238 -0.2325 C 0 0 0 0 0 0 -0.4646 3.6557 -0.3468 C 0 0 0 0 0 0 0.9049 3.9571 -0.2168 C 0 0 0 0 0 0 1.8282 2.9236 0.0286 C 0 0 0 0 0 0 -2.1223 -2.5193 -8.3302 H 0 0 0 0 0 0 -2.4147 -0.9438 -7.5188 H 0 0 0 0 0 0 -0.7404 -1.5843 -7.6336 H 0 0 0 0 0 0 -3.3258 -1.1364 -5.4394 H 0 0 0 0 0 0 -0.4862 -6.1211 -5.6394 H 0 0 0 0 0 0 0.2828 -5.3424 -4.2078 H 0 0 0 0 0 0 -1.2368 -6.3018 -4.0523 H 0 0 0 0 0 0 -3.0514 -2.8236 -0.9669 H 0 0 0 0 0 0 -2.1258 -0.1031 -1.7475 H 0 0 0 0 0 0 -1.1638 -1.5561 -1.9635 H 0 0 0 0 0 0 -1.2414 -1.9524 0.5349 H 0 0 0 0 0 0 -2.1693 -0.4902 0.7290 H 0 0 0 0 0 0 1.4520 -1.6638 0.5648 H 0 0 0 0 0 0 -1.9677 2.1058 -0.3315 H 0 0 0 0 0 0 -1.1746 4.4497 -0.5335 H 0 0 0 0 0 0 1.2444 4.9800 -0.3042 H 0 0 0 0 0 0 2.8785 3.1497 0.1300 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04337669 > -2.48004 > 0.000137368 > 1 > 14_S_11_15_34 > 14_S_11_15_34 > ZINC04337669-1967 $$$$ ZINC04339085 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.9024 -8.1247 -1.4621 C 0 0 0 0 0 0 3.8892 -8.9215 -0.8692 O 0 0 0 0 0 0 2.7858 -8.2929 -0.3290 C 0 0 0 0 0 0 2.5911 -6.8901 -0.3377 C 0 0 0 0 0 0 1.4404 -6.3074 0.2352 C 0 0 0 0 0 0 0.4673 -7.1481 0.8232 C 0 0 0 0 0 0 0.6353 -8.5531 0.8339 C 0 0 0 0 0 0 1.7955 -9.1062 0.2608 C 0 0 0 0 0 0 1.9335 -10.4613 0.2910 O 0 0 0 0 0 0 -0.2683 -9.4429 1.3800 O 0 0 0 0 0 0 -1.5196 -8.9374 1.8252 C 0 0 0 0 0 0 1.2987 -4.8395 0.1556 C 0 0 0 0 0 0 0.1632 -4.1049 0.0810 C 0 0 0 0 0 0 -1.1329 -4.6997 0.0204 C 0 0 0 0 0 0 -2.2064 -5.1318 -0.0089 N 0 0 0 0 0 0 0.2231 -2.6501 0.0410 C 0 0 0 0 0 0 -1.0357 -2.0230 -0.0531 N 0 0 0 0 0 0 -1.8834 -2.5684 -0.0899 H 0 0 0 0 0 0 -1.2260 -0.6972 -0.1025 C 0 0 0 0 0 0 -2.3460 -0.1994 -0.1838 O 0 0 0 0 0 0 0.0202 0.1298 -0.0513 C 0 0 0 0 0 0 -0.0242 1.5391 -0.0947 C 0 0 0 0 0 0 1.1729 2.2796 -0.0438 C 0 0 0 0 0 0 2.4092 1.6110 0.0503 C 0 0 0 0 0 0 2.4516 0.2033 0.0935 C 0 0 0 0 0 0 1.2581 -0.5456 0.0429 C 0 0 0 0 0 0 1.3209 -1.9470 0.0873 N 0 0 0 0 0 0 4.5187 -7.5597 -2.3125 H 0 0 0 0 0 0 5.3447 -7.4384 -0.7389 H 0 0 0 0 0 0 5.6979 -8.7727 -1.8298 H 0 0 0 0 0 0 3.3231 -6.2390 -0.7898 H 0 0 0 0 0 0 -0.3999 -6.7148 1.2918 H 0 0 0 0 0 0 1.1756 -10.8303 0.7211 H 0 0 0 0 0 0 -2.1495 -9.7669 2.1464 H 0 0 0 0 0 0 -1.3978 -8.2684 2.6780 H 0 0 0 0 0 0 -2.0480 -8.4131 1.0272 H 0 0 0 0 0 0 2.2431 -4.3124 0.1816 H 0 0 0 0 0 0 -0.9748 2.0492 -0.1669 H 0 0 0 0 0 0 1.1419 3.3593 -0.0769 H 0 0 0 0 0 0 3.3275 2.1786 0.0895 H 0 0 0 0 0 0 3.4050 -0.3001 0.1659 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04339085 > 6.74432 > 6.66088e-05 > 1 > ZINC04339085-1968 $$$$ ZINC04339085 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.8592 -7.9808 -1.5349 C 0 0 0 0 0 0 3.9210 -8.7917 -0.8459 O 0 0 0 0 0 0 2.8030 -8.1930 -0.3017 C 0 0 0 0 0 0 2.5520 -6.7996 -0.3437 C 0 0 0 0 0 0 1.3897 -6.2488 0.2380 C 0 0 0 0 0 0 0.4633 -7.1114 0.8666 C 0 0 0 0 0 0 0.6860 -8.5077 0.9081 C 0 0 0 0 0 0 1.8582 -9.0290 0.3298 C 0 0 0 0 0 0 2.0518 -10.3760 0.3943 O 0 0 0 0 0 0 -0.1739 -9.4163 1.4919 O 0 0 0 0 0 0 -1.4616 -8.9572 1.8811 C 0 0 0 0 0 0 1.1840 -4.7902 0.1365 C 0 0 0 0 0 0 0.0096 -4.1217 0.0098 C 0 0 0 0 0 0 -1.2451 -4.8058 -0.1081 C 0 0 0 0 0 0 -2.2255 -5.4219 -0.1788 N 0 0 0 0 0 0 -0.0845 -2.6687 -0.0424 C 0 0 0 0 0 0 -1.2153 -2.0374 -0.1969 N 0 0 0 0 0 0 1.9914 -2.4500 0.2239 H 0 0 0 0 0 0 -1.2542 -0.6383 -0.2403 C 0 0 0 0 0 0 -2.2968 -0.0018 -0.3850 O 0 0 0 0 0 0 0.0508 0.1128 -0.1013 C 0 0 0 0 0 0 0.1117 1.5229 -0.1334 C 0 0 0 0 0 0 1.3533 2.1763 0.0019 C 0 0 0 0 0 0 2.5341 1.4249 0.1692 C 0 0 0 0 0 0 2.4797 0.0174 0.2020 C 0 0 0 0 0 0 1.2356 -0.6314 0.0659 C 0 0 0 0 0 0 1.1187 -1.9674 0.0888 N 0 0 0 0 0 0 4.4011 -7.4763 -2.3865 H 0 0 0 0 0 0 5.3091 -7.2408 -0.8719 H 0 0 0 0 0 0 5.6623 -8.6101 -1.9184 H 0 0 0 0 0 0 3.2484 -6.1336 -0.8282 H 0 0 0 0 0 0 -0.4117 -6.6969 1.3394 H 0 0 0 0 0 0 1.3107 -10.7616 0.8391 H 0 0 0 0 0 0 -2.0617 -9.8047 2.2123 H 0 0 0 0 0 0 -1.3987 -8.2547 2.7130 H 0 0 0 0 0 0 -1.9890 -8.4856 1.0501 H 0 0 0 0 0 0 2.1077 -4.2389 0.1962 H 0 0 0 0 0 0 -0.7897 2.1057 -0.2610 H 0 0 0 0 0 0 1.3985 3.2559 -0.0228 H 0 0 0 0 0 0 3.4828 1.9315 0.2726 H 0 0 0 0 0 0 3.3937 -0.5435 0.3310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 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 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04339085 > 25.4553 > 6.82823e-05 > 1 > ZINC04339085-1969 $$$$ ZINC04339085 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 4.9789 -7.9488 -1.2498 C 0 0 0 0 0 0 3.9738 -8.7849 -0.6989 O 0 0 0 0 0 0 2.8212 -8.1994 -0.2157 C 0 0 0 0 0 0 2.5791 -6.8038 -0.2242 C 0 0 0 0 0 0 1.3796 -6.2667 0.2896 C 0 0 0 0 0 0 0.4066 -7.1447 0.8183 C 0 0 0 0 0 0 0.6198 -8.5432 0.8243 C 0 0 0 0 0 0 1.8283 -9.0513 0.3126 C 0 0 0 0 0 0 2.0093 -10.4015 0.3403 O 0 0 0 0 0 0 -0.2840 -9.4668 1.3104 O 0 0 0 0 0 0 -1.5898 -9.0100 1.6369 C 0 0 0 0 0 0 1.1921 -4.8037 0.2220 C 0 0 0 0 0 0 0.0504 -4.0949 0.0455 C 0 0 0 0 0 0 -1.1886 -4.7738 -0.1807 C 0 0 0 0 0 0 -2.1569 -5.3910 -0.3593 N 0 0 0 0 0 0 0.0553 -2.6120 0.0272 C 0 0 0 0 0 0 -1.0997 -1.9908 0.2386 N 0 0 0 0 0 0 -2.2726 0.8865 0.3937 H 0 0 0 0 0 0 -1.1195 -0.6535 0.2521 C 0 0 0 0 0 0 -2.3229 -0.0498 0.4620 O 0 0 0 0 0 0 0.0506 0.0996 0.0578 C 0 0 0 0 0 0 0.0782 1.5139 0.0669 C 0 0 0 0 0 0 1.2971 2.1895 -0.1348 C 0 0 0 0 0 0 2.4806 1.4577 -0.3431 C 0 0 0 0 0 0 2.4416 0.0504 -0.3483 C 0 0 0 0 0 0 1.2339 -0.6442 -0.1493 C 0 0 0 0 0 0 1.2192 -1.9850 -0.1565 N 0 0 0 0 0 0 4.6084 -7.3966 -2.1144 H 0 0 0 0 0 0 5.3650 -7.2479 -0.5086 H 0 0 0 0 0 0 5.8128 -8.5651 -1.5856 H 0 0 0 0 0 0 3.3101 -6.1217 -0.6296 H 0 0 0 0 0 0 -0.4976 -6.7403 1.2420 H 0 0 0 0 0 0 1.2362 -10.7941 0.7194 H 0 0 0 0 0 0 -2.2158 -9.8633 1.8972 H 0 0 0 0 0 0 -1.5731 -8.3404 2.4977 H 0 0 0 0 0 0 -2.0607 -8.5016 0.7937 H 0 0 0 0 0 0 2.1050 -4.2424 0.3590 H 0 0 0 0 0 0 -0.8161 2.0954 0.2280 H 0 0 0 0 0 0 1.3276 3.2717 -0.1293 H 0 0 0 0 0 0 3.4173 1.9745 -0.4979 H 0 0 0 0 0 0 3.3454 -0.5173 -0.5069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 27 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 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 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 M END > ZINC04339085 > -70.4109 > 7.36276e-05 > 1 > ZINC04339085-1970 $$$$ ZINC04354261 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.8370 -4.5091 0.6561 C 0 0 0 0 0 0 5.4412 -3.0581 0.4498 C 0 0 0 0 0 0 4.3655 -2.5232 1.1881 C 0 0 0 0 0 0 3.9784 -1.1820 1.0141 C 0 0 0 0 0 0 4.6605 -0.3567 0.0949 C 0 0 0 0 0 0 5.7397 -0.8910 -0.6401 C 0 0 0 0 0 0 6.1329 -2.2359 -0.4710 C 0 0 0 0 0 0 7.2936 -2.7814 -1.2842 C 0 0 0 0 0 0 4.3270 0.9388 -0.0757 N 0 0 0 0 0 0 3.1067 1.5996 -0.1247 C 0 0 0 0 0 0 3.2270 2.9757 -0.3274 N 0 0 0 0 0 0 4.1265 3.4227 -0.4014 H 0 0 0 0 0 0 2.1422 3.7818 -0.4095 C 0 0 0 0 0 0 2.3008 4.9874 -0.5855 O 0 0 0 0 0 0 0.8814 3.1852 -0.2856 N 0 0 0 0 0 0 0.8354 1.8992 -0.0916 C 0 0 0 0 0 0 1.9405 1.0462 -0.0005 N 0 0 0 0 0 0 -0.3861 1.2659 0.0328 N 0 0 0 0 0 0 -1.6752 1.6492 -0.0613 C 0 0 0 0 0 0 -2.1346 2.8595 0.5042 C 0 0 0 0 0 0 -3.4910 3.2249 0.4019 C 0 0 0 0 0 0 -4.4162 2.3868 -0.2614 C 0 0 0 0 0 0 -3.9520 1.1726 -0.8183 C 0 0 0 0 0 0 -2.5955 0.8053 -0.7171 C 0 0 0 0 0 0 -5.8393 2.7702 -0.3689 N 0 3 0 0 0 0 -6.6009 2.0082 -0.9565 O 0 0 0 0 0 0 -6.1944 3.8302 0.1368 O 0 5 0 0 0 0 6.8690 -4.5787 1.0003 H 0 0 0 0 0 0 5.2037 -4.9928 1.4002 H 0 0 0 0 0 0 5.7422 -5.0668 -0.2757 H 0 0 0 0 0 0 3.8275 -3.1375 1.8951 H 0 0 0 0 0 0 3.1531 -0.7897 1.5909 H 0 0 0 0 0 0 6.2699 -0.2727 -1.3495 H 0 0 0 0 0 0 8.0910 -3.1278 -0.6265 H 0 0 0 0 0 0 6.9659 -3.6174 -1.9024 H 0 0 0 0 0 0 7.7118 -2.0222 -1.9452 H 0 0 0 0 0 0 5.1441 1.4530 -0.3551 H 0 0 0 0 0 0 -0.2823 0.2656 0.0577 H 0 0 0 0 0 0 -1.4496 3.5193 1.0186 H 0 0 0 0 0 0 -3.8202 4.1578 0.8365 H 0 0 0 0 0 0 -4.6412 0.5164 -1.3301 H 0 0 0 0 0 0 -2.2713 -0.1265 -1.1586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04354261 > -44.5241 > 6.07113e-05 > 1 > ZINC04354261-1971 $$$$ ZINC04354261 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.4476 -4.4046 0.7011 C 0 0 0 0 0 0 5.2283 -2.9078 0.5692 C 0 0 0 0 0 0 4.5985 -2.2062 1.6182 C 0 0 0 0 0 0 4.3896 -0.8185 1.5223 C 0 0 0 0 0 0 4.8091 -0.1201 0.3715 C 0 0 0 0 0 0 5.4474 -0.8153 -0.6746 C 0 0 0 0 0 0 5.6570 -2.2073 -0.5838 C 0 0 0 0 0 0 6.3465 -2.9323 -1.7267 C 0 0 0 0 0 0 4.5928 1.2019 0.2632 N 0 0 0 0 0 0 3.4395 1.9451 0.1003 C 0 0 0 0 0 0 3.4816 3.2245 -0.0393 N 0 0 0 0 0 0 2.2992 0.2619 0.2109 H 0 0 0 0 0 0 2.2690 3.9209 -0.1999 C 0 0 0 0 0 0 2.2769 5.1371 -0.3250 O 0 0 0 0 0 0 1.0507 3.2166 -0.2166 N 0 0 0 0 0 0 1.0599 1.9300 -0.0824 C 0 0 0 0 0 0 2.2499 1.2565 0.0828 N 0 0 0 0 0 0 -0.1024 1.1577 -0.0909 N 0 0 0 0 0 0 -1.4104 1.4741 -0.2002 C 0 0 0 0 0 0 -1.9505 2.6419 0.3849 C 0 0 0 0 0 0 -3.3234 2.9326 0.2664 C 0 0 0 0 0 0 -4.1877 2.0605 -0.4332 C 0 0 0 0 0 0 -3.6443 0.8900 -1.0115 C 0 0 0 0 0 0 -2.2708 0.5976 -0.8950 C 0 0 0 0 0 0 -5.6290 2.3631 -0.5565 N 0 3 0 0 0 0 -6.3316 1.5775 -1.1853 O 0 0 0 0 0 0 -6.0579 3.3781 -0.0177 O 0 5 0 0 0 0 6.5118 -4.6390 0.6628 H 0 0 0 0 0 0 5.0576 -4.7845 1.6457 H 0 0 0 0 0 0 4.9460 -4.9388 -0.1060 H 0 0 0 0 0 0 4.2813 -2.7288 2.5096 H 0 0 0 0 0 0 3.9215 -0.2954 2.3450 H 0 0 0 0 0 0 5.7729 -0.2823 -1.5576 H 0 0 0 0 0 0 7.2661 -3.4042 -1.3798 H 0 0 0 0 0 0 5.6962 -3.7034 -2.1402 H 0 0 0 0 0 0 6.6085 -2.2489 -2.5350 H 0 0 0 0 0 0 5.4408 1.7400 0.1365 H 0 0 0 0 0 0 -0.0083 0.1629 -0.1892 H 0 0 0 0 0 0 -1.3151 3.3352 0.9202 H 0 0 0 0 0 0 -3.7104 3.8372 0.7135 H 0 0 0 0 0 0 -4.2870 0.2111 -1.5535 H 0 0 0 0 0 0 -1.8937 -0.3023 -1.3588 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04354261 > -60.6888 > 6.28053e-05 > 1 > ZINC04354261-1972 $$$$ ZINC04354261 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.6939 -4.5194 0.5421 C 0 0 0 0 0 0 5.3190 -3.0563 0.3892 C 0 0 0 0 0 0 4.2204 -2.5443 1.1096 C 0 0 0 0 0 0 3.8528 -1.1919 0.9848 C 0 0 0 0 0 0 4.5755 -0.3318 0.1308 C 0 0 0 0 0 0 5.6807 -0.8431 -0.5813 C 0 0 0 0 0 0 6.0553 -2.1985 -0.4616 C 0 0 0 0 0 0 7.2461 -2.7150 -1.2499 C 0 0 0 0 0 0 4.2672 0.9745 0.0011 N 0 0 0 0 0 0 3.1005 1.6986 -0.0897 C 0 0 0 0 0 0 3.2906 2.9763 -0.3544 N 0 0 0 0 0 0 1.3486 5.2709 -0.7568 H 0 0 0 0 0 0 2.1486 3.6355 -0.4416 C 0 0 0 0 0 0 2.2342 4.9520 -0.7147 O 0 0 0 0 0 0 0.9208 3.1760 -0.3033 N 0 0 0 0 0 0 0.9144 1.8756 -0.0449 C 0 0 0 0 0 0 1.9466 1.0661 0.0751 N 0 0 0 0 0 0 -0.3004 1.2465 0.1108 N 0 0 0 0 0 0 -1.5881 1.6129 -0.0332 C 0 0 0 0 0 0 -2.0681 2.8552 0.4356 C 0 0 0 0 0 0 -3.4261 3.1979 0.2855 C 0 0 0 0 0 0 -4.3325 2.3037 -0.3290 C 0 0 0 0 0 0 -3.8480 1.0564 -0.7863 C 0 0 0 0 0 0 -2.4900 0.7124 -0.6364 C 0 0 0 0 0 0 -5.7570 2.6640 -0.4876 N 0 3 0 0 0 0 -6.5035 1.8503 -1.0226 O 0 0 0 0 0 0 -6.1265 3.7594 -0.0768 O 0 5 0 0 0 0 6.7087 -4.6151 0.9287 H 0 0 0 0 0 0 5.0239 -5.0323 1.2325 H 0 0 0 0 0 0 5.6378 -5.0304 -0.4191 H 0 0 0 0 0 0 3.6508 -3.1844 1.7670 H 0 0 0 0 0 0 3.0127 -0.8220 1.5539 H 0 0 0 0 0 0 6.2464 -0.1936 -1.2333 H 0 0 0 0 0 0 8.0116 -3.1004 -0.5763 H 0 0 0 0 0 0 6.9397 -3.5162 -1.9227 H 0 0 0 0 0 0 7.6982 -1.9275 -1.8532 H 0 0 0 0 0 0 5.0503 1.5561 -0.2460 H 0 0 0 0 0 0 -0.1553 0.2523 0.1813 H 0 0 0 0 0 0 -1.3996 3.5550 0.9162 H 0 0 0 0 0 0 -3.7721 4.1550 0.6479 H 0 0 0 0 0 0 -4.5221 0.3554 -1.2571 H 0 0 0 0 0 0 -2.1497 -0.2475 -0.9979 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04354261 > -201.719 > 0.000133303 > 1 > ZINC04354261-1973 $$$$ ZINC04355893 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.4118 7.4816 2.7357 C 0 0 0 0 0 0 6.7524 7.8771 3.9144 C 0 0 0 0 0 0 5.3492 7.9922 3.9282 C 0 0 0 0 0 0 4.6008 7.7149 2.7676 C 0 0 0 0 0 0 5.2605 7.3199 1.5791 C 0 0 0 0 0 0 6.6681 7.2041 1.5726 C 0 0 0 0 0 0 4.4796 7.0111 0.3077 C 0 0 0 0 0 0 3.8547 5.7013 0.3517 N 0 0 0 0 0 0 2.5221 5.3775 0.1886 C 0 0 0 0 0 0 2.5528 3.9776 0.3221 C 0 0 0 0 0 0 1.3006 3.3348 0.2150 C 0 0 0 0 0 0 0.2033 4.0931 -0.0081 N 0 0 0 0 0 0 0.3285 5.4191 -0.1288 C 0 0 0 0 0 0 1.4336 6.1640 -0.0483 N 0 0 0 0 0 0 -0.9460 6.1721 -0.3476 C 0 0 0 0 0 0 -1.8588 5.8230 -1.5051 C 0 0 0 0 0 0 -1.0920 7.1166 -1.5232 C 0 0 0 0 0 0 1.1527 2.0039 0.3159 N 0 0 0 0 0 0 -0.0869 1.2740 0.4962 C 0 0 0 0 0 0 0.1875 -0.2277 0.3835 C 0 0 0 0 0 0 1.2145 -0.5637 1.3003 O 0 0 0 0 0 0 3.8518 3.5385 0.5293 N 0 0 0 0 0 0 4.6244 4.5860 0.5338 N 0 0 0 0 0 0 2.8807 7.8634 2.8321 Cl 0 0 0 0 0 0 8.4885 7.3867 2.7242 H 0 0 0 0 0 0 7.3208 8.0882 4.8086 H 0 0 0 0 0 0 4.8416 8.2918 4.8333 H 0 0 0 0 0 0 7.1835 6.8922 0.6756 H 0 0 0 0 0 0 5.1352 7.0486 -0.5623 H 0 0 0 0 0 0 3.7105 7.7683 0.1491 H 0 0 0 0 0 0 -1.4038 6.4565 0.5975 H 0 0 0 0 0 0 -1.5313 5.0303 -2.1752 H 0 0 0 0 0 0 -2.9302 5.8684 -1.3242 H 0 0 0 0 0 0 -1.6439 8.0382 -1.3540 H 0 0 0 0 0 0 -0.2486 7.1955 -2.2064 H 0 0 0 0 0 0 1.9646 1.4765 0.6207 H 0 0 0 0 0 0 -0.8172 1.5862 -0.2520 H 0 0 0 0 0 0 -0.5037 1.5162 1.4749 H 0 0 0 0 0 0 -0.7152 -0.7984 0.6066 H 0 0 0 0 0 0 0.4980 -0.4887 -0.6297 H 0 0 0 0 0 0 1.3786 -1.4933 1.2467 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 23 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 M END > ZINC04355893 > -33.6075 > 0.000100199 > 1 > ZINC04355893-1974 $$$$ ZINC04357769 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 -2.6905 1.6998 1.3583 C 0 0 0 0 0 0 -1.3838 2.1541 0.7405 C 0 0 0 0 0 0 -0.5785 1.2366 0.0355 C 0 0 0 0 0 0 0.6342 1.6618 -0.5391 C 0 0 0 0 0 0 1.0449 3.0024 -0.4114 C 0 0 0 0 0 0 0.2468 3.9263 0.2965 C 0 0 0 0 0 0 -0.9709 3.4972 0.8651 C 0 0 0 0 0 0 0.6074 5.2179 0.4146 N 0 0 0 0 0 0 1.7648 5.8672 0.6497 C 0 0 0 0 0 0 1.7876 7.2865 0.6069 C 0 0 0 0 0 0 2.9018 7.9867 0.9093 N 0 0 0 0 0 0 4.0027 7.2629 1.2261 C 0 0 0 0 0 0 3.9880 5.8565 1.2403 C 0 0 0 0 0 0 2.8684 5.1501 0.9517 N 0 0 0 0 0 0 5.1881 5.3799 1.5717 N 0 0 0 0 0 0 5.9546 6.5449 1.7678 O 0 0 0 0 0 0 5.2113 7.7215 1.5521 N 0 0 0 0 0 0 0.6810 7.9534 0.2225 N 0 0 0 0 0 0 0.3409 9.2510 0.1170 C 0 0 0 0 0 0 0.6916 10.1861 1.1126 C 0 0 0 0 0 0 0.3095 11.5359 0.9904 C 0 0 0 0 0 0 -0.4380 11.9702 -0.1318 C 0 0 0 0 0 0 -0.7911 11.0275 -1.1169 C 0 0 0 0 0 0 -0.4087 9.6780 -0.9965 C 0 0 0 0 0 0 -0.8541 13.2675 -0.3331 O 0 0 0 0 0 0 -0.4873 14.2450 0.6296 C 0 0 0 0 0 0 -2.9009 2.2527 2.2742 H 0 0 0 0 0 0 -3.5130 1.8618 0.6613 H 0 0 0 0 0 0 -2.6563 0.6389 1.6083 H 0 0 0 0 0 0 -0.8855 0.2055 -0.0679 H 0 0 0 0 0 0 1.2525 0.9600 -1.0790 H 0 0 0 0 0 0 1.9767 3.3143 -0.8600 H 0 0 0 0 0 0 -1.5946 4.1929 1.4072 H 0 0 0 0 0 0 -0.1681 5.8248 0.6352 H 0 0 0 0 0 0 0.1172 7.3447 -0.3530 H 0 0 0 0 0 0 1.2590 9.8760 1.9777 H 0 0 0 0 0 0 0.6039 12.2167 1.7735 H 0 0 0 0 0 0 -1.3611 11.3472 -1.9766 H 0 0 0 0 0 0 -0.6930 8.9832 -1.7727 H 0 0 0 0 0 0 -0.9079 14.0164 1.6097 H 0 0 0 0 0 0 0.5966 14.3358 0.7127 H 0 0 0 0 0 0 -0.8764 15.2157 0.3227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04357769 > 4.08703 > 0.000115347 > 1 > ZINC04357769-1975 $$$$ ZINC04384164 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0168 4.7900 -4.2633 C 0 0 0 0 0 0 -1.6256 4.1862 -4.0012 C 0 0 1 0 0 0 -1.5063 3.3159 -4.6467 H 0 0 0 0 0 0 -0.5247 5.1633 -4.3935 C 0 0 0 0 0 0 -0.3175 5.1820 -5.7750 N 0 0 0 0 0 0 -0.8590 4.5824 -6.3738 H 0 0 0 0 0 0 0.5856 5.9761 -6.3644 C 0 0 0 0 0 0 0.7565 5.9825 -7.5816 O 0 0 0 0 0 0 1.3710 6.8572 -5.4354 C 0 0 0 0 0 0 2.3594 7.7409 -5.9171 C 0 0 0 0 0 0 3.0751 8.5523 -5.0152 C 0 0 0 0 0 0 2.8025 8.4798 -3.6351 C 0 0 0 0 0 0 1.8154 7.5976 -3.1531 C 0 0 0 0 0 0 1.0932 6.7808 -4.0467 C 0 0 0 0 0 0 0.1133 5.9092 -3.5412 N 0 0 0 0 0 0 -1.5012 3.5828 -2.2843 S 0 0 0 0 0 0 -2.2594 1.9151 -2.3695 C 0 0 0 0 0 0 -2.7677 1.4399 -3.4680 N 0 0 0 0 0 0 -3.3144 0.1570 -3.4977 C 0 0 0 0 0 0 -3.8272 -0.3006 -4.5163 O 0 0 0 0 0 0 -3.2411 -0.6304 -2.2682 C 0 0 0 0 0 0 -2.7105 -0.1098 -1.1431 C 0 0 0 0 0 0 -2.2323 1.2064 -1.1460 N 0 0 0 0 0 0 -1.7030 1.7807 0.0976 C 0 0 0 0 0 0 -0.2179 1.5289 0.2763 C 0 0 0 0 0 0 0.6872 2.4879 0.5225 C 0 0 0 0 0 0 -2.6642 -0.9249 -0.0236 N 0 0 0 0 0 0 -3.8044 4.0707 -4.0379 H 0 0 0 0 0 0 -3.1862 5.6698 -3.6413 H 0 0 0 0 0 0 -3.1398 5.0888 -5.3046 H 0 0 0 0 0 0 2.5668 7.7949 -6.9767 H 0 0 0 0 0 0 3.8326 9.2297 -5.3825 H 0 0 0 0 0 0 3.3512 9.1020 -2.9434 H 0 0 0 0 0 0 1.6127 7.5484 -2.0928 H 0 0 0 0 0 0 -3.6186 -1.6421 -2.2889 H 0 0 0 0 0 0 -2.2236 1.3483 0.9512 H 0 0 0 0 0 0 -1.9210 2.8452 0.1775 H 0 0 0 0 0 0 0.1067 0.5010 0.1964 H 0 0 0 0 0 0 0.3974 3.5258 0.6049 H 0 0 0 0 0 0 1.7341 2.2493 0.6415 H 0 0 0 0 0 0 -2.2572 -0.6134 0.8463 H 0 0 0 0 0 0 -3.0039 -1.8760 -0.0332 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04384164 > 2_S_16_4_1_3 > -5.51408 > 0.000131439 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04384164-1976 $$$$ ZINC04384164 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9441 4.8701 -4.2282 C 0 0 0 0 0 0 -1.6146 4.1018 -4.1174 C 0 0 1 0 0 0 -1.6681 3.2252 -4.7652 H 0 0 0 0 0 0 -0.4520 4.9463 -4.6133 C 0 0 0 0 0 0 0.2005 4.6202 -5.6886 N 0 0 0 0 0 0 -0.7306 6.2268 -2.9915 H 0 0 0 0 0 0 1.2549 5.4498 -6.0920 C 0 0 0 0 0 0 1.9336 5.2246 -7.0934 O 0 0 0 0 0 0 1.5694 6.6789 -5.2561 C 0 0 0 0 0 0 2.6153 7.5651 -5.5943 C 0 0 0 0 0 0 2.8723 8.6923 -4.7878 C 0 0 0 0 0 0 2.0881 8.9384 -3.6426 C 0 0 0 0 0 0 1.0424 8.0598 -3.2972 C 0 0 0 0 0 0 0.7873 6.9341 -4.1059 C 0 0 0 0 0 0 -0.1932 6.0619 -3.8289 N 0 0 0 0 0 0 -1.3559 3.5115 -2.4125 S 0 0 0 0 0 0 -2.3408 1.9649 -2.3463 C 0 0 0 0 0 0 -3.0901 1.5755 -3.3345 N 0 0 0 0 0 0 -3.8055 0.3811 -3.2537 C 0 0 0 0 0 0 -4.5474 0.0105 -4.1605 O 0 0 0 0 0 0 -3.6291 -0.4234 -2.0459 C 0 0 0 0 0 0 -2.8484 0.0079 -1.0346 C 0 0 0 0 0 0 -2.2056 1.2481 -1.1343 N 0 0 0 0 0 0 -1.4041 1.7331 -0.0036 C 0 0 0 0 0 0 0.0438 1.2861 -0.0740 C 0 0 0 0 0 0 1.0966 2.1100 0.0363 C 0 0 0 0 0 0 -2.7206 -0.8198 0.0694 N 0 0 0 0 0 0 -3.7867 4.2321 -3.9615 H 0 0 0 0 0 0 -2.9714 5.7411 -3.5741 H 0 0 0 0 0 0 -3.1116 5.2127 -5.2501 H 0 0 0 0 0 0 3.2217 7.3835 -6.4703 H 0 0 0 0 0 0 3.6734 9.3688 -5.0493 H 0 0 0 0 0 0 2.2902 9.8040 -3.0286 H 0 0 0 0 0 0 0.4491 8.2603 -2.4172 H 0 0 0 0 0 0 -4.1373 -1.3746 -1.9904 H 0 0 0 0 0 0 -1.8267 1.3621 0.9294 H 0 0 0 0 0 0 -1.4643 2.8159 0.0999 H 0 0 0 0 0 0 0.2117 0.2286 -0.2225 H 0 0 0 0 0 0 0.9663 3.1724 0.1828 H 0 0 0 0 0 0 2.1072 1.7324 -0.0227 H 0 0 0 0 0 0 -2.0977 -0.5965 0.8316 H 0 0 0 0 0 0 -3.1481 -1.7341 0.1069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 15 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04384164 > 2_S_16_4_1_3 > 2.49656 > 8.49863e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04384164-1977 $$$$ ZINC04384164 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.0005 4.8707 -4.2640 C 0 0 0 0 0 0 -1.6498 4.1588 -4.1015 C 0 0 1 0 0 0 -1.6234 3.2940 -4.7659 H 0 0 0 0 0 0 -0.5018 5.0707 -4.5153 C 0 0 0 0 0 0 -0.0234 4.9001 -5.7423 N 0 0 0 0 0 0 2.1104 6.1532 -7.6194 H 0 0 0 0 0 0 0.9487 5.7221 -6.1497 C 0 0 0 0 0 0 1.4410 5.5296 -7.4057 O 0 0 0 0 0 0 1.4441 6.7479 -5.3236 C 0 0 0 0 0 0 2.4722 7.6372 -5.7157 C 0 0 0 0 0 0 2.9059 8.6396 -4.8266 C 0 0 0 0 0 0 2.3164 8.7539 -3.5542 C 0 0 0 0 0 0 1.2944 7.8638 -3.1739 C 0 0 0 0 0 0 0.8466 6.8538 -4.0454 C 0 0 0 0 0 0 -0.1275 6.0200 -3.6608 N 0 0 0 0 0 0 -1.3969 3.5598 -2.3954 S 0 0 0 0 0 0 -2.3093 1.9722 -2.3773 C 0 0 0 0 0 0 -2.9839 1.5445 -3.4032 N 0 0 0 0 0 0 -3.6441 0.3168 -3.3557 C 0 0 0 0 0 0 -4.3159 -0.0916 -4.3002 O 0 0 0 0 0 0 -3.4955 -0.4758 -2.1364 C 0 0 0 0 0 0 -2.7935 -0.0049 -1.0858 C 0 0 0 0 0 0 -2.2069 1.2646 -1.1564 N 0 0 0 0 0 0 -1.5004 1.7942 0.0170 C 0 0 0 0 0 0 -0.0318 1.4149 0.0406 C 0 0 0 0 0 0 0.9731 2.2924 0.1807 C 0 0 0 0 0 0 -2.6875 -0.8221 0.0282 N 0 0 0 0 0 0 -3.8284 4.2129 -4.0023 H 0 0 0 0 0 0 -3.0526 5.7535 -3.6269 H 0 0 0 0 0 0 -3.1414 5.1926 -5.2957 H 0 0 0 0 0 0 2.9379 7.5682 -6.6860 H 0 0 0 0 0 0 3.6920 9.3239 -5.1189 H 0 0 0 0 0 0 2.6467 9.5225 -2.8701 H 0 0 0 0 0 0 0.8346 7.9410 -2.2009 H 0 0 0 0 0 0 -3.9595 -1.4503 -2.1041 H 0 0 0 0 0 0 -1.9628 1.4111 0.9258 H 0 0 0 0 0 0 -1.6163 2.8739 0.1063 H 0 0 0 0 0 0 0.1930 0.3629 -0.0637 H 0 0 0 0 0 0 0.7826 3.3514 0.2826 H 0 0 0 0 0 0 2.0023 1.9648 0.1907 H 0 0 0 0 0 0 -2.1462 -0.5522 0.8363 H 0 0 0 0 0 0 -3.0964 -1.7449 0.0609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 15 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 36 1 0 0 0 24 37 1 0 0 0 25 26 2 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M END > ZINC04384164 > 2_S_16_4_1_3 > -88.4669 > 0.000113384 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04384164-1978 $$$$ ZINC04386416 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.1416 -0.6857 -3.9864 C 0 0 0 0 0 0 0.8123 0.0573 -4.1414 C 0 0 0 0 0 0 0.4014 0.5260 -2.8699 O 0 0 0 0 0 0 -0.6940 1.3049 -2.7617 C 0 0 0 0 0 0 -1.4015 1.5940 -3.7326 O 0 0 0 0 0 0 -0.9422 1.7747 -1.3557 C 0 0 0 0 0 0 -2.0539 2.4857 -1.0199 C 0 0 0 0 0 0 -2.3143 2.8634 0.2743 O 0 0 0 0 0 0 -1.5933 2.3183 1.3097 C 0 0 0 0 0 0 -2.1500 2.5472 2.6484 C 0 0 0 0 0 0 -3.3032 3.3237 2.8849 C 0 0 0 0 0 0 -3.7719 3.5019 4.2021 C 0 0 0 0 0 0 -3.0898 2.9062 5.2823 C 0 0 0 0 0 0 -1.9371 2.1301 5.0493 C 0 0 0 0 0 0 -1.4717 1.9544 3.7307 C 0 0 0 0 0 0 -0.3202 1.1755 3.4675 N 0 0 0 0 0 0 0.1463 0.7347 4.2436 H 0 0 0 0 0 0 0.2029 0.9378 2.2493 C 0 0 0 0 0 0 1.1718 0.1880 2.1516 O 0 0 0 0 0 0 -0.4655 1.5962 1.1105 C 0 0 0 0 0 0 0.1034 1.3998 -0.2925 C 0 0 2 0 0 0 0.2945 0.3292 -0.3875 H 0 0 0 0 0 0 1.4220 2.1597 -0.4734 C 0 0 0 0 0 0 2.6453 1.4654 -0.5295 C 0 0 0 0 0 0 3.8304 2.1990 -0.7021 C 0 0 0 0 0 0 3.7454 3.5973 -0.8045 C 0 0 0 0 0 0 2.5817 4.2714 -0.7473 N 0 0 0 0 0 0 1.4478 3.5645 -0.5837 C 0 0 0 0 0 0 -3.0571 2.9108 -1.8705 N 0 0 0 0 0 0 2.9111 -0.0272 -3.5823 H 0 0 0 0 0 0 2.0387 -1.5362 -3.3122 H 0 0 0 0 0 0 2.4916 -1.0599 -4.9483 H 0 0 0 0 0 0 0.0507 -0.6045 -4.5560 H 0 0 0 0 0 0 0.9304 0.8969 -4.8283 H 0 0 0 0 0 0 -3.8280 3.7840 2.0603 H 0 0 0 0 0 0 -4.6553 4.0976 4.3832 H 0 0 0 0 0 0 -3.4517 3.0455 6.2909 H 0 0 0 0 0 0 -1.4209 1.6771 5.8833 H 0 0 0 0 0 0 2.6761 0.3889 -0.4415 H 0 0 0 0 0 0 4.7873 1.7016 -0.7487 H 0 0 0 0 0 0 4.6378 4.1915 -0.9350 H 0 0 0 0 0 0 0.5334 4.1380 -0.5399 H 0 0 0 0 0 0 -2.9752 2.7530 -2.8704 H 0 0 0 0 0 0 -3.7999 3.5230 -1.5678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 20 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 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04386416 > 21_S_6_20_23_22 > 17.4985 > 4.95021e-05 > 1 > 21_S_6_20_23_22 > 21_S_6_20_23_22 > ZINC04386416-1979 $$$$ ZINC04386416 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 2.0571 -0.8521 -3.9285 C 0 0 0 0 0 0 0.7421 -0.0841 -4.0847 C 0 0 0 0 0 0 0.3817 0.4713 -2.8317 O 0 0 0 0 0 0 -0.7046 1.2669 -2.7397 C 0 0 0 0 0 0 -1.4270 1.5149 -3.7108 O 0 0 0 0 0 0 -0.9263 1.8037 -1.3525 C 0 0 0 0 0 0 -2.0130 2.5623 -1.0385 C 0 0 0 0 0 0 -2.2455 3.0010 0.2423 O 0 0 0 0 0 0 -1.6171 2.3922 1.3090 C 0 0 0 0 0 0 -2.1535 2.5194 2.6070 C 0 0 0 0 0 0 -3.3332 3.2627 2.8316 C 0 0 0 0 0 0 -3.8587 3.3763 4.1328 C 0 0 0 0 0 0 -3.2059 2.7473 5.2084 C 0 0 0 0 0 0 -2.0297 2.0079 4.9780 C 0 0 0 0 0 0 -1.4857 1.8815 3.6842 C 0 0 0 0 0 0 -0.3551 1.1705 3.5047 N 0 0 0 0 0 0 1.8828 0.7973 1.5136 H 0 0 0 0 0 0 0.1568 1.0564 2.2696 C 0 0 0 0 0 0 1.3242 0.3710 2.1441 O 0 0 0 0 0 0 -0.4398 1.6382 1.1324 C 0 0 0 0 0 0 0.1141 1.4561 -0.2767 C 0 0 2 0 0 0 0.3015 0.3837 -0.3564 H 0 0 0 0 0 0 1.4434 2.1957 -0.4522 C 0 0 0 0 0 0 2.6163 1.5006 -0.8081 C 0 0 0 0 0 0 3.8089 2.2232 -0.9697 C 0 0 0 0 0 0 3.7815 3.6160 -0.7859 C 0 0 0 0 0 0 2.6632 4.2907 -0.4618 N 0 0 0 0 0 0 1.5204 3.5964 -0.3055 C 0 0 0 0 0 0 -3.0062 2.9929 -1.9019 N 0 0 0 0 0 0 2.8594 -0.1914 -3.5993 H 0 0 0 0 0 0 1.9583 -1.6551 -3.1978 H 0 0 0 0 0 0 2.3594 -1.2976 -4.8763 H 0 0 0 0 0 0 -0.0480 -0.7499 -4.4348 H 0 0 0 0 0 0 0.8572 0.7090 -4.8253 H 0 0 0 0 0 0 -3.8360 3.7457 2.0065 H 0 0 0 0 0 0 -4.7623 3.9458 4.3058 H 0 0 0 0 0 0 -3.6049 2.8314 6.2094 H 0 0 0 0 0 0 -1.5232 1.5242 5.7992 H 0 0 0 0 0 0 2.6051 0.4300 -0.9547 H 0 0 0 0 0 0 4.7296 1.7259 -1.2371 H 0 0 0 0 0 0 4.6801 4.2031 -0.9051 H 0 0 0 0 0 0 0.6431 4.1729 -0.0501 H 0 0 0 0 0 0 -2.9611 2.7669 -2.8909 H 0 0 0 0 0 0 -3.7577 3.6002 -1.6096 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 20 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 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 18 2 0 0 0 17 19 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 25 40 1 0 0 0 26 27 2 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04386416 > 21_S_6_20_23_22 > 1.47074 > 6.0799e-05 > 1 > 21_S_6_20_23_22 > 21_S_6_20_23_22 > ZINC04386416-1980 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.3610 3.2701 6.7461 C 0 0 0 0 0 0 3.5476 3.1096 5.3479 O 0 0 0 0 0 0 2.6301 2.3528 4.6525 C 0 0 0 0 0 0 1.5007 1.7303 5.2390 C 0 0 0 0 0 0 0.6145 0.9757 4.4471 C 0 0 0 0 0 0 0.8435 0.8335 3.0664 C 0 0 0 0 0 0 1.9647 1.4471 2.4668 C 0 0 0 0 0 0 2.8471 2.2021 3.2685 C 0 0 0 0 0 0 2.2326 1.3128 0.9694 C 0 0 2 0 0 0 3.2426 1.6797 0.7789 H 0 0 0 0 0 0 1.2653 2.1985 0.1392 C 0 0 0 0 0 0 -0.0394 1.4927 -0.2641 C 0 0 0 0 0 0 -1.0630 2.1397 -0.4613 O 0 0 0 0 0 0 -0.0028 0.1633 -0.4462 N 0 0 0 0 0 0 1.1147 -0.6232 -0.1634 C 0 0 0 0 0 0 2.1967 -0.1367 0.4928 C 0 0 0 0 0 0 3.3470 -1.0266 0.7014 C 0 0 0 0 0 0 4.4085 -0.6990 1.2262 O 0 0 0 0 0 0 3.1752 -2.2859 0.2508 N 0 0 0 0 0 0 3.9444 -2.9210 0.3885 H 0 0 0 0 0 0 2.0232 -2.7417 -0.3906 C 0 0 0 0 0 0 1.0208 -1.9458 -0.6008 N 0 0 0 0 0 0 2.2003 -4.4909 -0.8290 S 0 0 0 0 0 0 0.6025 -4.8023 -1.6273 C 0 0 0 0 0 0 0.5207 -6.1998 -2.0760 C 0 0 0 0 0 0 0.4638 -7.3627 -2.4445 C 0 0 0 0 0 0 2.4195 3.7747 6.9669 H 0 0 0 0 0 0 3.3885 2.3106 7.2644 H 0 0 0 0 0 0 4.1663 3.8847 7.1480 H 0 0 0 0 0 0 1.2910 1.8173 6.2936 H 0 0 0 0 0 0 -0.2459 0.5062 4.9009 H 0 0 0 0 0 0 0.1500 0.2539 2.4751 H 0 0 0 0 0 0 3.7108 2.6753 2.8244 H 0 0 0 0 0 0 1.7541 2.4756 -0.7949 H 0 0 0 0 0 0 1.0471 3.1340 0.6559 H 0 0 0 0 0 0 -0.8336 -0.2929 -0.7892 H 0 0 0 0 0 0 -0.2113 -4.6060 -0.9286 H 0 0 0 0 0 0 0.4782 -4.1453 -2.4886 H 0 0 0 0 0 0 0.4194 -8.3799 -2.7644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > -12.6462 > 0.000121492 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-1981 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.1328 3.5828 6.6782 C 0 0 0 0 0 0 3.3207 3.3977 5.2832 O 0 0 0 0 0 0 2.5420 2.4594 4.6419 C 0 0 0 0 0 0 1.5466 1.6781 5.2785 C 0 0 0 0 0 0 0.7965 0.7439 4.5392 C 0 0 0 0 0 0 1.0302 0.5778 3.1619 C 0 0 0 0 0 0 2.0214 1.3462 2.5131 C 0 0 0 0 0 0 2.7656 2.2825 3.2621 C 0 0 0 0 0 0 2.2950 1.1952 1.0180 C 0 0 2 0 0 0 3.2994 1.5785 0.8308 H 0 0 0 0 0 0 1.3292 2.0677 0.1818 C 0 0 0 0 0 0 0.0265 1.3464 -0.1772 C 0 0 0 0 0 0 -1.0126 1.9740 -0.3515 O 0 0 0 0 0 0 0.0736 0.0167 -0.3515 N 0 0 0 0 0 0 1.2055 -0.7751 -0.1070 C 0 0 0 0 0 0 2.2786 -0.2593 0.5416 C 0 0 0 0 0 0 3.4612 -1.1157 0.7557 C 0 0 0 0 0 0 4.4732 -0.6920 1.3118 O 0 0 0 0 0 0 3.3934 -2.4390 0.2986 N 0 0 0 0 0 0 0.4081 -2.4574 -1.0243 H 0 0 0 0 0 0 2.3286 -2.8783 -0.2984 C 0 0 0 0 0 0 1.2053 -2.0951 -0.5298 N 0 0 0 0 0 0 2.1522 -4.5854 -0.9241 S 0 0 0 0 0 0 0.4816 -4.6550 -1.6335 C 0 0 0 0 0 0 0.2166 -5.9999 -2.1640 C 0 0 0 0 0 0 0.0081 -7.1209 -2.6011 C 0 0 0 0 0 0 2.1214 3.9246 6.9020 H 0 0 0 0 0 0 3.3369 2.6660 7.2330 H 0 0 0 0 0 0 3.8247 4.3452 7.0361 H 0 0 0 0 0 0 1.3381 1.7769 6.3324 H 0 0 0 0 0 0 0.0384 0.1530 5.0317 H 0 0 0 0 0 0 0.4419 -0.1422 2.6129 H 0 0 0 0 0 0 3.5252 2.8795 2.7791 H 0 0 0 0 0 0 1.8061 2.3212 -0.7652 H 0 0 0 0 0 0 1.1172 3.0143 0.6807 H 0 0 0 0 0 0 -0.7881 -0.4166 -0.6406 H 0 0 0 0 0 0 -0.2664 -4.4362 -0.8711 H 0 0 0 0 0 0 0.3833 -3.9408 -2.4513 H 0 0 0 0 0 0 -0.1616 -8.1046 -2.9791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 2 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > 14.8881 > 0.000118229 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-1982 $$$$ ZINC04387006 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.4079 3.3823 6.6257 C 0 0 0 0 0 0 3.5586 3.1938 5.2261 O 0 0 0 0 0 0 2.6545 2.3811 4.5794 C 0 0 0 0 0 0 1.5904 1.7002 5.2202 C 0 0 0 0 0 0 0.7152 0.8883 4.4738 C 0 0 0 0 0 0 0.8923 0.7445 3.0857 C 0 0 0 0 0 0 1.9495 1.4149 2.4345 C 0 0 0 0 0 0 2.8199 2.2295 3.1887 C 0 0 0 0 0 0 2.1723 1.2618 0.9356 C 0 0 2 0 0 0 3.1710 1.6430 0.7153 H 0 0 0 0 0 0 1.1969 2.1102 0.0902 C 0 0 0 0 0 0 -0.0987 1.3812 -0.2741 C 0 0 0 0 0 0 -1.1366 2.0118 -0.4573 O 0 0 0 0 0 0 -0.0486 0.0524 -0.4247 N 0 0 0 0 0 0 1.0797 -0.7562 -0.1676 C 0 0 0 0 0 0 2.1811 -0.2032 0.5160 C 0 0 0 0 0 0 3.2494 -1.0701 0.8018 C 0 0 0 0 0 0 4.3254 -0.6340 1.5122 O 0 0 0 0 0 0 3.2322 -2.3465 0.4120 N 0 0 0 0 0 0 4.0735 -0.0118 2.1766 H 0 0 0 0 0 0 2.1562 -2.7604 -0.2351 C 0 0 0 0 0 0 1.0766 -2.0456 -0.5344 N 0 0 0 0 0 0 2.1731 -4.4728 -0.7260 S 0 0 0 0 0 0 0.6164 -4.6246 -1.6467 C 0 0 0 0 0 0 0.4651 -5.9914 -2.1656 C 0 0 0 0 0 0 0.3538 -7.1308 -2.5905 C 0 0 0 0 0 0 2.4463 3.8381 6.8655 H 0 0 0 0 0 0 3.5079 2.4411 7.1678 H 0 0 0 0 0 0 4.1885 4.0531 6.9844 H 0 0 0 0 0 0 1.4223 1.7851 6.2828 H 0 0 0 0 0 0 -0.0957 0.3742 4.9695 H 0 0 0 0 0 0 0.2111 0.1171 2.5297 H 0 0 0 0 0 0 3.6295 2.7568 2.7046 H 0 0 0 0 0 0 1.6713 2.3489 -0.8623 H 0 0 0 0 0 0 0.9845 3.0674 0.5690 H 0 0 0 0 0 0 -0.8823 -0.4095 -0.7498 H 0 0 0 0 0 0 -0.2287 -4.3974 -0.9968 H 0 0 0 0 0 0 0.6055 -3.9256 -2.4832 H 0 0 0 0 0 0 0.2681 -8.1292 -2.9566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 21 23 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 24 38 1 0 0 0 25 26 3 0 0 0 26 39 1 0 0 0 M END > ZINC04387006 > 9_S_16_7_11_10 > -120.566 > 8.5159e-05 > 1 > 9_S_16_7_11_10 > 9_S_16_7_11_10 > ZINC04387006-1983 $$$$ ZINC04387106 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6783 -1.0706 -0.3431 C 0 0 0 0 0 0 4.9038 0.3275 -0.4466 O 0 0 0 0 0 0 3.8193 1.1704 -0.3051 C 0 0 0 0 0 0 2.4818 0.7352 -0.1477 C 0 0 0 0 0 0 1.4380 1.6734 -0.0060 C 0 0 0 0 0 0 1.7314 3.0545 -0.0261 C 0 0 0 0 0 0 3.0624 3.5102 -0.1856 C 0 0 0 0 0 0 4.0899 2.5525 -0.3258 C 0 0 0 0 0 0 5.3871 2.9393 -0.4852 O 0 0 0 0 0 0 3.4211 4.8425 -0.2153 O 0 0 0 0 0 0 2.4115 5.8187 -0.0163 C 0 0 0 0 0 0 -0.0043 1.1990 0.1608 C 0 0 2 0 0 0 0.0156 0.1095 0.2152 H 0 0 0 0 0 0 -0.8131 1.5869 -1.0869 C 0 0 0 0 0 0 -2.3090 1.3298 -0.9229 C 0 0 0 0 0 0 -2.9779 0.9057 -1.8610 O 0 0 0 0 0 0 -2.8408 1.6911 0.2736 O 0 0 0 0 0 0 -2.0620 1.8756 1.3982 C 0 0 0 0 0 0 -0.7241 1.6398 1.4383 C 0 0 0 0 0 0 0.0084 1.7597 2.7188 C 0 0 0 0 0 0 1.1737 1.4240 2.9033 O 0 0 0 0 0 0 -0.6956 2.2258 3.7666 N 0 0 0 0 0 0 -0.1877 2.3144 4.6325 H 0 0 0 0 0 0 -2.0808 2.5039 3.7711 C 0 0 0 0 0 0 -2.8104 2.3225 2.5811 C 0 0 0 0 0 0 -4.1972 2.5829 2.5659 C 0 0 0 0 0 0 -4.8433 3.0220 3.7389 C 0 0 0 0 0 0 -4.1069 3.2027 4.9269 C 0 0 0 0 0 0 -2.7224 2.9435 4.9463 C 0 0 0 0 0 0 4.2470 -1.3347 0.6236 H 0 0 0 0 0 0 4.0262 -1.4289 -1.1407 H 0 0 0 0 0 0 5.6287 -1.5965 -0.4341 H 0 0 0 0 0 0 2.2395 -0.3156 -0.1262 H 0 0 0 0 0 0 0.9175 3.7527 0.0868 H 0 0 0 0 0 0 5.9163 2.1572 -0.5425 H 0 0 0 0 0 0 2.8627 6.8105 -0.0401 H 0 0 0 0 0 0 1.6592 5.7800 -0.8051 H 0 0 0 0 0 0 1.9278 5.6998 0.9542 H 0 0 0 0 0 0 -0.6957 2.6489 -1.3003 H 0 0 0 0 0 0 -0.4456 1.0490 -1.9610 H 0 0 0 0 0 0 -4.7710 2.4496 1.6598 H 0 0 0 0 0 0 -5.9056 3.2211 3.7264 H 0 0 0 0 0 0 -4.6058 3.5396 5.8245 H 0 0 0 0 0 0 -2.1663 3.0825 5.8622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 2 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC04387106 > 12_S_19_5_14_13 > 12.988 > 8.35477e-05 > 1 > 12_S_19_5_14_13 > 12_S_19_5_14_13 > ZINC04387106-1984 $$$$ ZINC04396022 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.0345 -0.7382 -0.2777 C 0 0 0 0 0 0 0.5475 -0.4409 -0.1416 C 0 0 0 0 0 0 -0.2167 -1.3449 0.1837 O 0 0 0 0 0 0 0.1810 0.8299 -0.3824 N 0 0 0 0 0 0 -1.1128 1.4195 -0.3428 C 0 0 0 0 0 0 -1.1802 2.8272 -0.2961 C 0 0 0 0 0 0 -2.4233 3.4880 -0.2703 C 0 0 0 0 0 0 -3.6282 2.7487 -0.2994 C 0 0 0 0 0 0 -3.5603 1.3424 -0.3550 C 0 0 0 0 0 0 -2.3184 0.6802 -0.3814 C 0 0 0 0 0 0 -4.8513 3.3191 -0.2743 N 0 0 0 0 0 0 -5.1917 4.6719 -0.2607 C 0 0 0 0 0 0 -6.4262 5.2365 -0.1583 C 0 0 0 0 0 0 -7.7200 4.5179 -0.0307 C 0 0 0 0 0 0 -8.8541 5.0638 0.0615 N 0 0 0 0 0 0 -8.9378 6.4586 0.0382 C 0 0 0 0 0 0 -10.0457 6.9893 0.1106 O 0 0 0 0 0 0 -7.7954 7.2164 -0.0511 N 0 0 0 0 0 0 -6.5326 6.7028 -0.1709 C 0 0 0 0 0 0 -5.5416 7.4362 -0.2704 O 0 0 0 0 0 0 -7.9562 8.6826 -0.1816 C 0 0 0 0 0 0 -8.2559 9.0905 -1.5898 C 0 0 0 0 0 0 -9.3991 9.1228 -2.3389 C 0 0 0 0 0 0 -9.0211 9.5889 -3.6284 C 0 0 0 0 0 0 -7.6730 9.8016 -3.5705 C 0 0 0 0 0 0 -7.1919 9.4981 -2.3348 O 0 0 0 0 0 0 -7.6278 3.1428 -0.0167 O 0 0 0 0 0 0 2.6095 -0.1558 0.4420 H 0 0 0 0 0 0 2.2279 -1.7949 -0.0900 H 0 0 0 0 0 0 2.3829 -0.5039 -1.2835 H 0 0 0 0 0 0 0.9391 1.4627 -0.5788 H 0 0 0 0 0 0 -0.2776 3.4197 -0.2717 H 0 0 0 0 0 0 -2.4195 4.5651 -0.2236 H 0 0 0 0 0 0 -4.4635 0.7510 -0.3826 H 0 0 0 0 0 0 -2.3197 -0.3977 -0.4381 H 0 0 0 0 0 0 -5.6347 2.6753 -0.2302 H 0 0 0 0 0 0 -4.3370 5.3235 -0.3583 H 0 0 0 0 0 0 -8.7530 9.0419 0.4719 H 0 0 0 0 0 0 -7.0811 9.2281 0.1754 H 0 0 0 0 0 0 -10.3847 8.8410 -1.9952 H 0 0 0 0 0 0 -9.6544 9.7470 -4.4892 H 0 0 0 0 0 0 -6.9345 10.1479 -4.2792 H 0 0 0 0 0 0 -8.5255 2.8551 0.0669 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 19 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 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04396022 > -7.42798 > 9.56612e-05 > 1 > ZINC04396022-1985 $$$$ ZINC04399775 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 0.6007 4.4236 1.8649 C 0 0 0 0 0 0 0.1156 3.4526 0.7940 C 0 0 0 0 0 0 1.1413 2.8096 -0.0202 C 0 0 0 0 0 0 0.8035 1.9403 -0.9865 C 0 0 0 0 0 0 -0.5258 1.6360 -1.2302 N 0 0 0 0 0 0 -0.7325 0.9798 -1.9674 H 0 0 0 0 0 0 -1.5644 2.2063 -0.4988 C 0 0 0 0 0 0 -2.7744 1.8697 -0.7896 N 0 0 0 0 0 0 -3.7974 2.5006 0.0054 C 0 0 0 0 0 0 -3.6290 3.3408 0.9542 N 0 0 0 0 0 0 -2.3375 3.7413 1.3146 C 0 0 0 0 0 0 -2.2006 4.5496 2.2317 O 0 0 0 0 0 0 -1.2026 3.1549 0.5564 C 0 0 0 0 0 0 -5.4845 2.0322 -0.4021 S 0 0 0 0 0 0 -6.4893 3.0182 0.7579 C 0 0 0 0 0 0 -7.9959 2.7905 0.6444 C 0 0 0 0 0 0 -8.7586 3.6722 1.0318 O 0 0 0 0 0 0 -8.3929 1.6152 0.1227 N 0 0 0 0 0 0 -9.7042 1.1159 -0.1045 C 0 0 0 0 0 0 -9.8327 0.0220 -0.9877 C 0 0 0 0 0 0 -11.0963 -0.5409 -1.2520 C 0 0 0 0 0 0 -12.2448 -0.0189 -0.6285 C 0 0 0 0 0 0 -12.1263 1.0643 0.2622 C 0 0 0 0 0 0 -10.8634 1.6286 0.5275 C 0 0 0 0 0 0 1.8204 1.2415 -1.8648 C 0 0 0 0 0 0 0.2023 5.4237 1.6902 H 0 0 0 0 0 0 0.2951 4.0904 2.8573 H 0 0 0 0 0 0 1.6878 4.5039 1.8701 H 0 0 0 0 0 0 2.1852 3.0316 0.1514 H 0 0 0 0 0 0 -6.1867 2.7915 1.7805 H 0 0 0 0 0 0 -6.2831 4.0762 0.5918 H 0 0 0 0 0 0 -7.6377 1.0351 -0.2094 H 0 0 0 0 0 0 -8.9635 -0.3928 -1.4770 H 0 0 0 0 0 0 -11.1847 -1.3741 -1.9340 H 0 0 0 0 0 0 -13.2152 -0.4495 -0.8304 H 0 0 0 0 0 0 -13.0048 1.4649 0.7468 H 0 0 0 0 0 0 -10.8102 2.4505 1.2256 H 0 0 0 0 0 0 2.4102 1.9759 -2.4145 H 0 0 0 0 0 0 2.5015 0.6488 -1.2530 H 0 0 0 0 0 0 1.3504 0.5755 -2.5890 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 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 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04399775 > 7.08529 > 0.000107388 > 1 > ZINC04399775-1986 $$$$ ZINC04400600 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.6459 14.1623 0.4537 C 0 0 0 0 0 0 -5.1700 13.0336 -0.4767 C 0 0 0 0 0 0 -3.7135 12.5692 -0.2329 C 0 0 2 0 0 0 -3.0623 13.4442 -0.2068 H 0 0 0 0 0 0 -3.2170 11.6879 -1.3937 C 0 0 0 0 0 0 -2.9505 12.1913 -2.4821 O 0 0 0 0 0 0 -3.1235 10.3703 -1.2145 N 0 0 0 0 0 0 -3.3918 9.7643 0.0019 C 0 0 0 0 0 0 -3.5750 10.4120 1.1099 N 0 0 0 0 0 0 -3.5323 11.8035 1.1072 C 0 0 0 0 0 0 -3.4195 12.4631 2.1385 O 0 0 0 0 0 0 -3.3980 7.9674 -0.2253 S 0 0 0 0 0 0 -3.8054 7.4204 1.4639 C 0 0 0 0 0 0 -3.8936 5.9048 1.6343 C 0 0 0 0 0 0 -4.6426 5.4477 2.4934 O 0 0 0 0 0 0 -3.1061 5.1601 0.8378 N 0 0 0 0 0 0 -2.9523 3.7451 0.7775 C 0 0 0 0 0 0 -3.9837 2.8631 1.1833 C 0 0 0 0 0 0 -3.8203 1.4703 1.0805 C 0 0 0 0 0 0 -2.6291 0.9370 0.5606 C 0 0 0 0 0 0 -1.5961 1.7968 0.1396 C 0 0 0 0 0 0 -1.7495 3.2060 0.2437 C 0 0 0 0 0 0 -0.6846 4.0378 -0.1858 C 0 0 0 0 0 0 0.4978 3.4803 -0.7098 C 0 0 0 0 0 0 0.6356 2.0846 -0.8113 C 0 0 0 0 0 0 -0.4094 1.2448 -0.3860 C 0 0 0 0 0 0 -6.6555 14.4797 0.1914 H 0 0 0 0 0 0 -5.6656 13.8465 1.4971 H 0 0 0 0 0 0 -4.9967 15.0353 0.3799 H 0 0 0 0 0 0 -5.2717 13.3750 -1.5084 H 0 0 0 0 0 0 -5.8461 12.1829 -0.3788 H 0 0 0 0 0 0 -2.8652 9.8123 -2.0124 H 0 0 0 0 0 0 -4.7600 7.8609 1.7552 H 0 0 0 0 0 0 -3.0569 7.8026 2.1586 H 0 0 0 0 0 0 -2.5049 5.6837 0.2232 H 0 0 0 0 0 0 -4.9206 3.2348 1.5708 H 0 0 0 0 0 0 -4.6150 0.8111 1.3981 H 0 0 0 0 0 0 -2.5147 -0.1347 0.4843 H 0 0 0 0 0 0 -0.7452 5.1121 -0.1157 H 0 0 0 0 0 0 1.3032 4.1246 -1.0318 H 0 0 0 0 0 0 1.5435 1.6570 -1.2122 H 0 0 0 0 0 0 -0.2948 0.1733 -0.4646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 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 26 2 0 0 0 25 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04400600 > 3_R_10_5_2_4 > -16.3147 > 0.000105832 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC04400600-1987 $$$$ ZINC04405560 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 7.5844 -4.1041 -0.4533 C 0 0 0 0 0 0 8.6634 -5.0106 -0.4631 C 0 0 0 0 0 0 8.5110 -6.3324 0.0109 C 0 0 0 0 0 0 7.2361 -6.7434 0.4869 C 0 0 0 0 0 0 6.1623 -5.8345 0.4964 C 0 0 0 0 0 0 6.3228 -4.5132 0.0315 C 0 0 0 0 0 0 5.1658 -3.6087 0.0622 C 0 0 0 0 0 0 5.2171 -2.3919 -0.3533 N 0 0 0 0 0 0 4.0704 -1.6766 -0.2698 N 0 0 0 0 0 0 3.9350 -0.3994 -0.6561 C 0 0 0 0 0 0 4.8585 0.3044 -1.0643 O 0 0 0 0 0 0 2.5564 0.1708 -0.4817 C 0 0 0 0 0 0 1.4036 -0.6157 -0.7156 C 0 0 0 0 0 0 0.1191 -0.0600 -0.5550 C 0 0 0 0 0 0 -0.0299 1.2847 -0.1678 C 0 0 0 0 0 0 1.1218 2.0906 0.0300 C 0 0 0 0 0 0 2.4028 1.5271 -0.1216 C 0 0 0 0 0 0 1.0143 3.4182 0.3769 O 0 0 0 0 0 0 -0.2747 3.9789 0.1585 C 0 0 0 0 0 0 -1.3468 3.0255 0.7086 C 0 0 0 0 0 0 -1.2980 1.7940 -0.0029 O 0 0 0 0 0 0 9.6862 -7.2249 -0.0253 N 0 3 0 0 0 0 10.2035 -7.5670 1.0364 O 0 0 0 0 0 0 10.1827 -7.4556 -1.1283 O 0 5 0 0 0 0 7.7308 -3.0986 -0.8188 H 0 0 0 0 0 0 9.6269 -4.6983 -0.8345 H 0 0 0 0 0 0 5.2066 -6.1778 0.8643 H 0 0 0 0 0 0 4.2336 -4.0139 0.4595 H 0 0 0 0 0 0 3.2758 -2.1624 0.1129 H 0 0 0 0 0 0 1.4930 -1.6459 -1.0294 H 0 0 0 0 0 0 -0.7578 -0.6666 -0.7267 H 0 0 0 0 0 0 3.2779 2.1427 0.0337 H 0 0 0 0 0 0 -0.3292 4.9442 0.6617 H 0 0 0 0 0 0 -0.4249 4.1595 -0.9068 H 0 0 0 0 0 0 -1.1953 2.8445 1.7738 H 0 0 0 0 0 0 -2.3391 3.4611 0.5922 H 0 0 0 0 0 0 6.9827 -8.0108 0.9271 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 22 1 0 0 0 4 5 2 0 0 0 4 37 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 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 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 21 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 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 24 1 0 0 0 M CHG 3 22 1 24 -1 37 -1 M END > ZINC04405560 > 60.1927 > 0.000114756 > 1 > ZINC04405560-1988 $$$$ ZINC04412065 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -6.5032 5.0230 -0.3490 C 0 0 0 0 0 0 -4.9897 4.9062 -0.4661 C 0 0 0 0 0 0 -4.3350 5.8971 -0.7759 O 0 0 0 0 0 0 -4.4776 3.6863 -0.2273 N 0 0 0 0 0 0 -3.1223 3.2554 -0.2511 C 0 0 0 0 0 0 -2.8872 1.8662 -0.3066 C 0 0 0 0 0 0 -1.5729 1.3622 -0.3171 C 0 0 0 0 0 0 -0.4670 2.2339 -0.2658 C 0 0 0 0 0 0 -0.6996 3.6266 -0.1972 C 0 0 0 0 0 0 -2.0138 4.1326 -0.1867 C 0 0 0 0 0 0 0.7658 1.6854 -0.2781 N 0 0 0 0 0 0 2.0109 2.3162 -0.2695 C 0 0 0 0 0 0 3.2379 1.7333 -0.2488 C 0 0 0 0 0 0 4.4398 2.5778 -0.2504 C 0 0 0 0 0 0 4.4298 3.8086 -0.2609 O 0 0 0 0 0 0 5.6170 1.9472 -0.2360 N 0 0 0 0 0 0 5.8253 0.6265 -0.2250 C 0 0 0 0 0 0 6.9835 0.2141 -0.2251 O 0 0 0 0 0 0 4.7341 -0.1849 -0.2056 N 0 0 0 0 0 0 3.4469 0.2695 -0.2263 C 0 0 0 0 0 0 2.4975 -0.5277 -0.2138 O 0 0 0 0 0 0 4.9580 -1.6418 -0.3461 C 0 0 0 0 0 0 4.7948 -2.1302 -1.7556 C 0 0 0 0 0 0 4.6073 -3.3713 -2.2968 C 0 0 0 0 0 0 4.5338 -3.1902 -3.7058 C 0 0 0 0 0 0 4.6865 -1.8506 -3.9226 C 0 0 0 0 0 0 4.8491 -1.1902 -2.7447 O 0 0 0 0 0 0 -6.8345 4.7414 0.6503 H 0 0 0 0 0 0 -6.8187 6.0507 -0.5331 H 0 0 0 0 0 0 -6.9951 4.3819 -1.0804 H 0 0 0 0 0 0 -5.1578 2.9667 -0.0456 H 0 0 0 0 0 0 -3.7119 1.1704 -0.3488 H 0 0 0 0 0 0 -1.4220 0.2937 -0.3666 H 0 0 0 0 0 0 0.1098 4.3367 -0.1464 H 0 0 0 0 0 0 -2.1426 5.2023 -0.1210 H 0 0 0 0 0 0 0.7952 0.6682 -0.2942 H 0 0 0 0 0 0 1.9523 3.3938 -0.2914 H 0 0 0 0 0 0 6.4391 2.5289 -0.2463 H 0 0 0 0 0 0 5.9401 -1.9462 0.0190 H 0 0 0 0 0 0 4.2690 -2.1867 0.3014 H 0 0 0 0 0 0 4.5307 -4.2968 -1.7449 H 0 0 0 0 0 0 4.3892 -3.9447 -4.4654 H 0 0 0 0 0 0 4.7056 -1.2303 -4.8073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 M END > ZINC04412065 > -23.1209 > 0.00012915 > 1 > ZINC04412065-1989 $$$$ ZINC04414852 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -8.9796 5.5681 -4.5907 C 0 0 0 0 0 0 -8.3499 5.3100 -3.2289 C 0 0 0 0 0 0 -7.2263 4.8144 -3.1713 O 0 0 0 0 0 0 -9.1001 5.6443 -2.1635 N 0 0 0 0 0 0 -8.7970 5.5191 -0.7784 C 0 0 0 0 0 0 -9.8712 5.5610 0.1346 C 0 0 0 0 0 0 -9.6340 5.4470 1.5178 C 0 0 0 0 0 0 -8.3226 5.2883 2.0046 C 0 0 0 0 0 0 -7.2338 5.2492 1.1029 C 0 0 0 0 0 0 -7.4800 5.3860 -0.2786 C 0 0 0 0 0 0 -5.8780 5.0888 1.4927 N 0 0 0 0 0 0 -5.3475 4.6568 2.6493 C 0 0 0 0 0 0 -5.9894 4.4247 3.6708 O 0 0 0 0 0 0 -3.8287 4.4716 2.6522 C 0 0 0 0 0 0 -3.3698 4.2718 1.3163 O 0 0 0 0 0 0 -2.0708 4.0329 1.0937 C 0 0 0 0 0 0 -1.2245 4.0175 1.9872 O 0 0 0 0 0 0 -1.7099 3.8157 -0.3200 C 0 0 0 0 0 0 -0.4470 3.6707 -0.8285 C 0 0 0 0 0 0 -0.5463 3.4818 -2.2324 C 0 0 0 0 0 0 -1.8718 3.5093 -2.5532 C 0 0 0 0 0 0 -2.6069 3.7083 -1.3944 N 0 0 0 0 0 0 -4.0600 3.7783 -1.3919 C 0 0 0 0 0 0 -9.2258 6.6235 -4.7068 H 0 0 0 0 0 0 -8.2873 5.2925 -5.3869 H 0 0 0 0 0 0 -9.8872 4.9769 -4.7118 H 0 0 0 0 0 0 -10.0258 5.9793 -2.3770 H 0 0 0 0 0 0 -10.8875 5.6729 -0.2143 H 0 0 0 0 0 0 -10.4612 5.4762 2.2120 H 0 0 0 0 0 0 -8.1782 5.2037 3.0715 H 0 0 0 0 0 0 -6.6400 5.3831 -0.9534 H 0 0 0 0 0 0 -5.1892 5.2080 0.7658 H 0 0 0 0 0 0 -3.5767 3.6130 3.2779 H 0 0 0 0 0 0 -3.3636 5.3555 3.0921 H 0 0 0 0 0 0 0.4591 3.7008 -0.2395 H 0 0 0 0 0 0 0.2657 3.3389 -2.9311 H 0 0 0 0 0 0 -2.3601 3.4009 -3.5120 H 0 0 0 0 0 0 -4.4736 3.0476 -0.6963 H 0 0 0 0 0 0 -4.3767 4.7821 -1.1132 H 0 0 0 0 0 0 -4.4558 3.5622 -2.3853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04414852 > -3.32499 > 0.000103121 > 1 > ZINC04414852-1990 $$$$ ZINC04429509 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -1.4018 7.8317 3.1078 C 0 0 0 0 0 0 0.0411 8.1229 2.7346 C 0 0 0 0 0 0 0.3878 8.8548 1.7262 N 0 0 0 0 0 0 -0.6712 9.2999 0.9282 N 0 0 2 0 0 0 -0.8141 8.6882 -0.6731 S 0 0 0 0 0 0 0.4513 8.9801 -1.3624 O 0 0 0 0 0 0 -2.0905 9.1882 -1.2031 O 0 0 0 0 0 0 -0.9370 6.9183 -0.4177 C 0 0 0 0 0 0 -2.2015 6.3136 -0.2941 C 0 0 0 0 0 0 -2.2925 4.9287 -0.0507 C 0 0 0 0 0 0 -1.1174 4.1457 0.0747 C 0 0 0 0 0 0 0.1444 4.7619 -0.0783 C 0 0 0 0 0 0 0.2361 6.1465 -0.3209 C 0 0 0 0 0 0 -1.1371 2.7449 0.3100 N 0 0 0 0 0 0 -2.0924 2.0071 0.9010 C 0 0 0 0 0 0 -3.1344 2.4578 1.3685 O 0 0 0 0 0 0 -1.8146 0.5136 1.0003 C 0 0 0 0 0 0 1.1033 7.5557 3.5408 C 0 0 0 0 0 0 2.4076 7.9769 3.6403 C 0 0 0 0 0 0 3.1996 7.1670 4.5073 C 0 0 0 0 0 0 2.4947 6.1263 5.0523 C 0 0 0 0 0 0 0.8409 6.1174 4.5035 S 0 0 0 0 0 0 -1.7876 6.9915 2.5316 H 0 0 0 0 0 0 -1.5008 7.5838 4.1638 H 0 0 0 0 0 0 -2.0549 8.6888 2.9445 H 0 0 0 0 0 0 -0.6802 10.3174 0.8852 H 0 0 0 0 0 0 -3.0942 6.9163 -0.3779 H 0 0 0 0 0 0 -3.2742 4.4859 0.0350 H 0 0 0 0 0 0 1.0540 4.1851 0.0047 H 0 0 0 0 0 0 1.1979 6.6299 -0.4163 H 0 0 0 0 0 0 -0.3012 2.2451 0.0534 H 0 0 0 0 0 0 -2.6606 0.0012 1.4596 H 0 0 0 0 0 0 -1.6563 0.0852 0.0107 H 0 0 0 0 0 0 -0.9327 0.3275 1.6130 H 0 0 0 0 0 0 2.8142 8.8343 3.1228 H 0 0 0 0 0 0 4.2438 7.3745 4.6938 H 0 0 0 0 0 0 2.8411 5.3643 5.7361 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 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 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 M END > ZINC04429509 > 0.368409 > 0.000102931 > 1 > 4_R_5_3_26 > 4_R_5_3_26 > ZINC04429509-1991 $$$$ ZINC04437605 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.0594 -4.2618 0.3727 C 0 0 0 0 0 0 4.4455 -3.1617 -0.4378 O 0 0 0 0 0 0 3.7481 -1.9815 -0.3031 C 0 0 0 0 0 0 4.1149 -0.9220 -1.1545 C 0 0 0 0 0 0 3.4540 0.3195 -1.0879 C 0 0 0 0 0 0 2.4080 0.5277 -0.1660 C 0 0 0 0 0 0 2.0444 -0.5293 0.6960 C 0 0 0 0 0 0 2.7025 -1.7727 0.6289 C 0 0 0 0 0 0 1.7514 1.8470 -0.1310 C 0 0 0 0 0 0 0.4426 2.1678 -0.0146 C 0 0 0 0 0 0 -0.7038 1.2680 -0.0113 C 0 0 0 0 0 0 -0.7612 0.0458 -0.1067 O 0 0 0 0 0 0 -1.7687 2.0640 0.1026 N 0 0 0 0 0 0 -1.4396 3.3963 0.1581 C 0 0 0 0 0 0 -2.3140 4.3385 0.2673 N 0 0 0 0 0 0 -1.8414 5.6518 0.2978 C 0 0 0 0 0 0 -1.9377 6.3916 1.4926 C 0 0 0 0 0 0 -1.4731 7.7186 1.5440 C 0 0 0 0 0 0 -0.9170 8.3183 0.3975 C 0 0 0 0 0 0 -0.8275 7.5952 -0.8163 C 0 0 0 0 0 0 -1.2999 6.2639 -0.8555 C 0 0 0 0 0 0 -0.2537 8.1974 -2.0533 C 0 0 0 0 0 0 -0.0887 7.5703 -3.1011 O 0 0 0 0 0 0 0.0750 9.4935 -1.9060 O 0 0 0 0 0 0 0.6238 10.1978 -3.0059 C 0 0 0 0 0 0 -0.0693 3.4404 0.0788 N 0 0 0 0 0 0 4.1943 -4.0423 1.4326 H 0 0 0 0 0 0 3.0221 -4.5465 0.1909 H 0 0 0 0 0 0 4.6839 -5.1222 0.1326 H 0 0 0 0 0 0 4.9109 -1.0677 -1.8697 H 0 0 0 0 0 0 3.7533 1.1118 -1.7581 H 0 0 0 0 0 0 1.2555 -0.3964 1.4213 H 0 0 0 0 0 0 2.3829 -2.5500 1.3052 H 0 0 0 0 0 0 2.4514 2.6691 -0.1343 H 0 0 0 0 0 0 -2.7168 1.7292 0.1241 H 0 0 0 0 0 0 -2.3707 5.9412 2.3744 H 0 0 0 0 0 0 -1.5493 8.2791 2.4644 H 0 0 0 0 0 0 -0.5692 9.3395 0.4614 H 0 0 0 0 0 0 -1.2538 5.7082 -1.7824 H 0 0 0 0 0 0 0.8297 11.2295 -2.7215 H 0 0 0 0 0 0 1.5586 9.7406 -3.3329 H 0 0 0 0 0 0 -0.0714 10.2078 -3.8464 H 0 0 0 0 0 0 0.4843 4.2820 0.0922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04437605 > -11.2667 > 8.39497e-05 > 1 > ZINC04437605-1992 $$$$ ZINC04439209 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.8228 1.1812 -6.4969 C 0 0 0 0 0 0 1.5754 1.2147 -5.1828 C 0 0 0 0 0 0 2.0643 2.4401 -4.6810 C 0 0 0 0 0 0 2.7623 2.4737 -3.4573 C 0 0 0 0 0 0 2.9679 1.2793 -2.7399 C 0 0 0 0 0 0 2.4892 0.0525 -3.2375 C 0 0 0 0 0 0 1.7922 0.0206 -4.4619 C 0 0 0 0 0 0 3.8239 1.3130 -1.1659 S 0 0 0 0 0 0 4.3908 2.6480 -0.9247 O 0 0 0 0 0 0 4.6347 0.0953 -1.0270 O 0 0 0 0 0 0 2.5578 1.1175 -0.0117 N 0 0 0 0 0 0 1.3749 1.7542 0.0723 C 0 0 0 0 0 0 1.2144 3.0790 -0.3854 C 0 0 0 0 0 0 -0.0380 3.7138 -0.2967 C 0 0 0 0 0 0 -1.1467 3.0412 0.2592 C 0 0 0 0 0 0 -0.9856 1.7188 0.7341 C 0 0 0 0 0 0 0.2711 1.0841 0.6424 C 0 0 0 0 0 0 -2.0425 1.0540 1.2934 O 0 0 0 0 0 0 -2.4593 3.7138 0.3178 C 0 0 0 0 0 0 -2.7133 4.6819 1.2362 C 0 0 0 0 0 0 -3.8527 5.3834 1.3593 O 0 0 0 0 0 0 -1.7318 5.1542 2.2961 C 0 0 0 0 0 0 -3.4181 3.2409 -0.7250 C 0 0 0 0 0 0 -3.0609 2.6227 -1.7281 O 0 0 0 0 0 0 -4.9122 3.5232 -0.5890 C 0 0 0 0 0 0 1.5179 1.0493 -7.3264 H 0 0 0 0 0 0 0.1054 0.3601 -6.5155 H 0 0 0 0 0 0 0.2721 2.1093 -6.6539 H 0 0 0 0 0 0 1.9049 3.3575 -5.2297 H 0 0 0 0 0 0 3.1383 3.4070 -3.0643 H 0 0 0 0 0 0 2.6602 -0.8538 -2.6753 H 0 0 0 0 0 0 1.4243 -0.9215 -4.8428 H 0 0 0 0 0 0 2.6514 0.2595 0.5052 H 0 0 0 0 0 0 2.0464 3.6271 -0.8023 H 0 0 0 0 0 0 -0.1488 4.7247 -0.6603 H 0 0 0 0 0 0 0.3866 0.0740 1.0051 H 0 0 0 0 0 0 -1.8591 0.1555 1.5193 H 0 0 0 0 0 0 -4.4631 5.0791 0.7064 H 0 0 0 0 0 0 -0.9326 5.7374 1.8381 H 0 0 0 0 0 0 -2.2102 5.7751 3.0554 H 0 0 0 0 0 0 -1.2816 4.3010 2.8049 H 0 0 0 0 0 0 -5.2475 3.3397 0.4318 H 0 0 0 0 0 0 -5.1380 4.5497 -0.8757 H 0 0 0 0 0 0 -5.4718 2.8588 -1.2479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04439209 > 7.18243 > 0.000115761 > 1 > ZINC04439209-1993 $$$$ ZINC04439209 3D Structure written by MMmdl. 44 45 0 0 1 0 999 V2000 0.4955 0.7701 -6.3126 C 0 0 0 0 0 0 1.3497 0.9409 -5.0735 C 0 0 0 0 0 0 1.7843 2.2280 -4.6905 C 0 0 0 0 0 0 2.5774 2.3913 -3.5374 C 0 0 0 0 0 0 2.9311 1.2649 -2.7698 C 0 0 0 0 0 0 2.5054 -0.0227 -3.1484 C 0 0 0 0 0 0 1.7146 -0.1846 -4.3036 C 0 0 0 0 0 0 3.9065 1.4646 -1.2796 S 0 0 0 0 0 0 4.4655 2.8232 -1.2178 O 0 0 0 0 0 0 4.7493 0.2762 -1.0863 O 0 0 0 0 0 0 2.7345 1.3716 -0.0190 N 0 0 0 0 0 0 1.5465 1.9960 0.0764 C 0 0 0 0 0 0 1.3546 3.2986 -0.4284 C 0 0 0 0 0 0 0.0946 3.9180 -0.3346 C 0 0 0 0 0 0 -0.9988 3.2557 0.2688 C 0 0 0 0 0 0 -0.7896 1.9640 0.8096 C 0 0 0 0 0 0 0.4694 1.3402 0.7071 C 0 0 0 0 0 0 -1.7983 1.3064 1.4522 O 0 0 0 0 0 0 -2.3358 3.9013 0.3169 C 0 0 0 0 0 0 -2.9228 4.2517 1.4917 C 0 0 0 0 0 0 -2.3362 4.0142 2.6755 O 0 0 0 0 0 0 -4.2513 4.9552 1.7310 C 0 0 0 0 0 0 -2.9769 4.0751 -1.0231 C 0 0 0 0 0 0 -2.3313 4.2206 -2.0605 O 0 0 0 0 0 0 -4.4952 4.0422 -1.1682 C 0 0 0 0 0 0 1.1266 0.7014 -7.1989 H 0 0 0 0 0 0 -0.1100 -0.1346 -6.2507 H 0 0 0 0 0 0 -0.1802 1.6172 -6.4363 H 0 0 0 0 0 0 1.5092 3.0941 -5.2756 H 0 0 0 0 0 0 2.9115 3.3729 -3.2345 H 0 0 0 0 0 0 2.7882 -0.8754 -2.5486 H 0 0 0 0 0 0 1.3887 -1.1736 -4.5926 H 0 0 0 0 0 0 2.8432 0.5359 0.5312 H 0 0 0 0 0 0 2.1672 3.8386 -0.8917 H 0 0 0 0 0 0 -0.0363 4.9080 -0.7466 H 0 0 0 0 0 0 0.5953 0.3497 1.1187 H 0 0 0 0 0 0 -2.3999 1.9287 1.8381 H 0 0 0 0 0 0 -2.8276 4.4646 3.3469 H 0 0 0 0 0 0 -5.0863 4.2691 1.5861 H 0 0 0 0 0 0 -4.3329 5.3594 2.7411 H 0 0 0 0 0 0 -4.3678 5.7985 1.0495 H 0 0 0 0 0 0 -4.9344 3.3235 -0.4776 H 0 0 0 0 0 0 -4.9220 5.0280 -0.9908 H 0 0 0 0 0 0 -4.7608 3.7382 -2.1807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 22 1 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04439209 > 7.86115 > 6.63454e-05 > 1 > ZINC04439209-1994 $$$$ ZINC04442587 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8697 -0.7926 -1.1452 C 0 0 0 0 0 0 -4.1261 -1.9653 -0.7275 N 0 0 0 0 0 0 -4.6055 -3.2682 -0.6698 C 0 0 0 0 0 0 -3.5667 -4.0474 -0.2222 C 0 0 0 0 0 0 -2.4538 -3.2434 -0.0032 N 0 0 0 0 0 0 -2.8448 -2.0145 -0.3196 C 0 0 0 0 0 0 -1.8304 -0.5761 -0.2334 S 0 0 0 0 0 0 -0.3206 -1.3184 0.4791 C 0 0 0 0 0 0 0.8127 -0.3453 0.7380 C 0 0 0 0 0 0 0.5678 0.9555 0.3554 N 0 0 0 0 0 0 -0.3246 1.1851 -0.0594 H 0 0 0 0 0 0 1.5054 1.9608 0.5338 C 0 0 0 0 0 0 1.2498 3.1805 0.1686 N 0 0 0 0 0 0 0.0075 3.4659 -0.4075 C 0 0 0 0 0 0 -0.1386 3.4632 -1.8095 C 0 0 0 0 0 0 -1.3968 3.7020 -2.3950 C 0 0 0 0 0 0 -2.5295 3.9565 -1.5825 C 0 0 0 0 0 0 -2.3697 3.9787 -0.1831 C 0 0 0 0 0 0 -1.1123 3.7430 0.4040 C 0 0 0 0 0 0 -3.7974 4.1871 -2.0686 O 0 0 0 0 0 0 -3.9763 4.2324 -3.4766 C 0 0 0 0 0 0 2.7272 1.5806 1.1228 N 0 0 0 0 0 0 2.8726 0.3296 1.4506 C 0 0 0 0 0 0 1.9358 -0.7028 1.2821 N 0 0 0 0 0 0 4.0605 -0.0208 2.0194 N 0 0 0 0 0 0 -4.3798 -0.3336 -2.0045 H 0 0 0 0 0 0 -5.8877 -1.0668 -1.4213 H 0 0 0 0 0 0 -4.9054 -0.0704 -0.3289 H 0 0 0 0 0 0 -5.6165 -3.5324 -0.9427 H 0 0 0 0 0 0 -3.5330 -5.1127 -0.0423 H 0 0 0 0 0 0 0.0386 -2.1004 -0.1912 H 0 0 0 0 0 0 -0.5793 -1.8076 1.4192 H 0 0 0 0 0 0 0.7165 3.2694 -2.4419 H 0 0 0 0 0 0 -1.4650 3.6834 -3.4717 H 0 0 0 0 0 0 -3.2235 4.1830 0.4463 H 0 0 0 0 0 0 -1.0126 3.7686 1.4801 H 0 0 0 0 0 0 -5.0209 4.4489 -3.6997 H 0 0 0 0 0 0 -3.3727 5.0198 -3.9303 H 0 0 0 0 0 0 -3.7317 3.2759 -3.9403 H 0 0 0 0 0 0 4.2632 -0.9630 2.3065 H 0 0 0 0 0 0 4.7946 0.6468 2.1835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04442587 > -92.7131 > 0.000124488 > 1 > ZINC04442587-1995 $$$$ ZINC04442588 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 3.5767 6.6181 0.8855 C 0 0 0 0 0 0 2.1305 6.5746 0.9773 N 0 0 0 0 0 0 1.2891 7.6486 1.2400 C 0 0 0 0 0 0 0.0085 7.1520 1.2349 C 0 0 0 0 0 0 0.0492 5.7875 0.9728 N 0 0 0 0 0 0 1.3369 5.4984 0.8273 C 0 0 0 0 0 0 1.9825 3.8956 0.4791 S 0 0 0 0 0 0 0.4127 2.9762 0.3166 C 0 0 0 0 0 0 0.5572 1.5044 -0.0142 C 0 0 0 0 0 0 1.8346 0.9988 0.0926 N 0 0 0 0 0 0 2.5978 1.6230 0.3087 H 0 0 0 0 0 0 2.1312 -0.3161 -0.2246 C 0 0 0 0 0 0 3.3423 -0.7754 -0.1353 N 0 0 0 0 0 0 4.3980 0.0376 0.3110 C 0 0 0 0 0 0 5.0680 -0.3570 1.4874 C 0 0 0 0 0 0 6.1415 0.3979 1.9919 C 0 0 0 0 0 0 6.5627 1.5538 1.3128 C 0 0 0 0 0 0 5.9151 1.9495 0.1278 C 0 0 0 0 0 0 4.8322 1.1957 -0.3912 C 0 0 0 0 0 0 4.1567 1.5400 -1.5437 O 0 0 0 0 0 0 4.5841 2.6816 -2.2715 C 0 0 0 0 0 0 1.0476 -1.1210 -0.6299 N 0 0 0 0 0 0 -0.1272 -0.5647 -0.6853 C 0 0 0 0 0 0 -0.4463 0.7693 -0.3856 N 0 0 0 0 0 0 -1.1630 -1.3591 -1.0776 N 0 0 0 0 0 0 3.8913 6.2882 -0.1050 H 0 0 0 0 0 0 3.9372 7.6330 1.0532 H 0 0 0 0 0 0 4.0119 5.9578 1.6364 H 0 0 0 0 0 0 1.6536 8.6517 1.4055 H 0 0 0 0 0 0 -0.9293 7.6641 1.3977 H 0 0 0 0 0 0 -0.1899 3.4488 -0.4603 H 0 0 0 0 0 0 -0.1496 3.0680 1.2466 H 0 0 0 0 0 0 4.7540 -1.2499 2.0096 H 0 0 0 0 0 0 6.6436 0.0848 2.8960 H 0 0 0 0 0 0 7.3902 2.1330 1.6963 H 0 0 0 0 0 0 6.2751 2.8375 -0.3677 H 0 0 0 0 0 0 5.6147 2.5748 -2.6126 H 0 0 0 0 0 0 3.9555 2.7985 -3.1542 H 0 0 0 0 0 0 4.4891 3.5918 -1.6779 H 0 0 0 0 0 0 -2.1050 -1.0167 -1.1555 H 0 0 0 0 0 0 -1.0329 -2.3262 -1.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04442588 > -94.632 > 8.29047e-05 > 1 > ZINC04442588-1996 $$$$ ZINC04443746 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 5.6052 11.2587 -0.4405 C 0 0 0 0 0 0 5.0868 10.2009 0.5117 C 0 0 0 0 0 0 4.2807 10.5704 1.6073 C 0 0 0 0 0 0 3.8054 9.5880 2.4991 C 0 0 0 0 0 0 4.1394 8.2344 2.2924 C 0 0 0 0 0 0 4.9331 7.8525 1.1859 C 0 0 0 0 0 0 5.4152 8.8449 0.3084 C 0 0 0 0 0 0 5.2837 6.5187 0.9611 N 0 0 0 0 0 0 4.3764 5.6566 0.7041 C 0 0 0 0 0 0 4.6304 4.1798 0.4626 C 0 0 0 0 0 0 3.5939 3.3478 0.2231 C 0 0 0 0 0 0 2.2103 3.7998 0.1851 C 0 0 0 0 0 0 1.0982 2.9543 -0.0354 C 0 0 0 0 0 0 -0.1813 3.5549 -0.0314 C 0 0 0 0 0 0 -0.3859 4.8737 0.1713 N 0 0 0 0 0 0 0.6861 5.6600 0.3784 C 0 0 0 0 0 0 2.0046 5.1712 0.3951 C 0 0 0 0 0 0 3.0473 6.0406 0.6102 O 0 0 0 0 0 0 0.4062 7.1319 0.5984 C 0 0 0 0 0 0 1.2806 1.4576 -0.2660 C 0 0 0 0 0 0 0.0797 0.7405 -0.4654 O 0 0 0 0 0 0 5.9620 3.5415 0.4826 C 0 0 0 0 0 0 6.1749 2.3483 0.2804 O 0 0 0 0 0 0 7.0055 4.3226 0.7412 N 0 0 0 0 0 0 2.9461 9.9852 3.6815 C 0 0 0 0 0 0 6.5686 11.6347 -0.0957 H 0 0 0 0 0 0 5.7339 10.8506 -1.4434 H 0 0 0 0 0 0 4.9116 12.0975 -0.5061 H 0 0 0 0 0 0 4.0316 11.6098 1.7669 H 0 0 0 0 0 0 3.7814 7.4840 2.9823 H 0 0 0 0 0 0 6.0358 8.5616 -0.5293 H 0 0 0 0 0 0 3.7689 2.2961 0.0537 H 0 0 0 0 0 0 -1.0764 2.9728 -0.1926 H 0 0 0 0 0 0 0.8075 7.4511 1.5602 H 0 0 0 0 0 0 0.8817 7.7239 -0.1834 H 0 0 0 0 0 0 -0.6637 7.3410 0.5856 H 0 0 0 0 0 0 1.7982 1.0270 0.5924 H 0 0 0 0 0 0 1.9182 1.3088 -1.1387 H 0 0 0 0 0 0 0.2855 -0.1734 -0.6013 H 0 0 0 0 0 0 6.8427 5.3113 0.9131 H 0 0 0 0 0 0 7.9272 3.9193 0.7642 H 0 0 0 0 0 0 3.5718 10.1700 4.5549 H 0 0 0 0 0 0 2.3798 10.8916 3.4658 H 0 0 0 0 0 0 2.2354 9.1958 3.9279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04443746 > -18.4454 > 0.000108248 > 1 > ZINC04443746-1997 $$$$ ZINC04444068 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 10.3154 7.3626 -1.1791 C 0 0 0 0 0 0 8.8194 7.0496 -1.1269 C 0 0 0 0 0 0 8.6594 5.7190 -0.6571 O 0 0 0 0 0 0 7.3846 5.2178 -0.5287 C 0 0 0 0 0 0 6.2051 5.9391 -0.8340 C 0 0 0 0 0 0 4.9429 5.3369 -0.6690 C 0 0 0 0 0 0 4.8253 4.0156 -0.2009 C 0 0 0 0 0 0 6.0007 3.3006 0.1020 C 0 0 0 0 0 0 7.2703 3.8959 -0.0603 C 0 0 0 0 0 0 5.8198 1.9856 0.5653 C 0 0 0 0 0 0 4.5941 1.4580 0.7051 N 0 0 0 0 0 0 3.5399 2.1999 0.3975 C 0 0 0 0 0 0 3.6079 3.4608 -0.0510 N 0 0 0 0 0 0 2.3103 1.5353 0.5861 N 0 0 0 0 0 0 1.1430 2.0491 0.3556 C 0 0 0 0 0 0 0.8495 3.3235 -0.1122 N 0 0 0 0 0 0 1.6761 3.8968 -0.2843 H 0 0 0 0 0 0 -0.3607 3.8544 -0.3505 C 0 0 0 0 0 0 -0.5191 5.1711 -0.8280 C 0 0 0 0 0 0 -1.8148 5.6740 -1.0598 C 0 0 0 0 0 0 -2.9439 4.8659 -0.8158 C 0 0 0 0 0 0 -2.7822 3.5494 -0.3382 C 0 0 0 0 0 0 -1.4878 3.0395 -0.1040 C 0 0 0 0 0 0 -1.2706 1.6362 0.4069 C 0 0 0 0 0 0 -2.2142 0.8817 0.6391 O 0 0 0 0 0 0 0.0106 1.2584 0.5933 N 0 0 0 0 0 0 0.1533 0.3223 0.9340 H 0 0 0 0 0 0 6.9769 1.0779 0.9364 C 0 0 0 0 0 0 10.8338 6.6770 -1.8497 H 0 0 0 0 0 0 10.4908 8.3777 -1.5353 H 0 0 0 0 0 0 10.7675 7.2704 -0.1913 H 0 0 0 0 0 0 8.3876 7.1572 -2.1232 H 0 0 0 0 0 0 8.3210 7.7531 -0.4580 H 0 0 0 0 0 0 6.2429 6.9546 -1.1959 H 0 0 0 0 0 0 4.0487 5.8900 -0.9027 H 0 0 0 0 0 0 8.1734 3.3518 0.1705 H 0 0 0 0 0 0 0.3386 5.7998 -1.0187 H 0 0 0 0 0 0 -1.9443 6.6822 -1.4258 H 0 0 0 0 0 0 -3.9363 5.2549 -0.9946 H 0 0 0 0 0 0 -3.6484 2.9299 -0.1512 H 0 0 0 0 0 0 7.6274 0.9217 0.0762 H 0 0 0 0 0 0 7.5607 1.5186 1.7442 H 0 0 0 0 0 0 6.6217 0.1025 1.2712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 36 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 14 1 0 0 0 14 15 2 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC04444068 > -103.95 > 5.58193e-05 > 1 > ZINC04444068-1998 $$$$ ZINC04454236 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 8.9162 6.3888 1.4104 C 0 0 0 0 0 0 7.4799 6.1250 1.3148 N 0 0 0 0 0 0 7.0149 4.7825 1.2876 C 0 0 0 0 0 0 5.6850 4.5541 1.2039 C 0 0 0 0 0 0 4.7122 5.6443 1.1213 C 0 0 0 0 0 0 3.4993 5.4583 1.0148 O 0 0 0 0 0 0 5.2694 6.8686 1.1625 N 0 0 0 0 0 0 4.6440 7.6544 1.1102 H 0 0 0 0 0 0 6.5920 7.1659 1.2546 C 0 0 0 0 0 0 6.9469 8.3426 1.2828 O 0 0 0 0 0 0 5.4909 3.1707 1.2139 N 0 0 0 0 0 0 6.7533 2.6617 1.2629 C 0 0 0 0 0 0 7.7137 3.5871 1.3423 N 0 0 0 0 0 0 7.0517 1.2930 1.2613 N 0 0 0 0 0 0 6.3775 0.1767 0.5918 C 0 0 0 0 0 0 7.1509 -1.1039 0.8934 C 0 0 0 0 0 0 8.5626 -0.5956 1.0792 C 0 0 0 0 0 0 8.3313 0.7616 1.7345 C 0 0 0 0 0 0 4.2092 2.4741 1.2174 C 0 0 0 0 0 0 3.6686 2.1726 -0.1960 C 0 0 1 0 0 0 4.3619 1.5144 -0.7181 H 0 0 0 0 0 0 2.3206 1.4758 -0.1219 C 0 0 0 0 0 0 1.1556 2.2038 0.2072 C 0 0 0 0 0 0 -0.0897 1.5508 0.2893 C 0 0 0 0 0 0 -0.1773 0.1672 0.0435 C 0 0 0 0 0 0 0.9806 -0.5634 -0.2853 C 0 0 0 0 0 0 2.2264 0.0890 -0.3674 C 0 0 0 0 0 0 3.6088 3.3522 -0.9708 O 0 0 0 0 0 0 9.2523 6.9820 0.5589 H 0 0 0 0 0 0 9.1408 6.9457 2.3209 H 0 0 0 0 0 0 9.5079 5.4734 1.4277 H 0 0 0 0 0 0 5.3433 0.0444 0.8974 H 0 0 0 0 0 0 6.3862 0.3702 -0.4820 H 0 0 0 0 0 0 7.0630 -1.8513 0.1043 H 0 0 0 0 0 0 6.7907 -1.5467 1.8232 H 0 0 0 0 0 0 9.0429 -0.4616 0.1088 H 0 0 0 0 0 0 9.1863 -1.2582 1.6799 H 0 0 0 0 0 0 9.1571 1.4404 1.5144 H 0 0 0 0 0 0 8.2795 0.6586 2.8192 H 0 0 0 0 0 0 3.4905 3.0734 1.7742 H 0 0 0 0 0 0 4.2997 1.5687 1.8136 H 0 0 0 0 0 0 1.2118 3.2659 0.3981 H 0 0 0 0 0 0 -0.9785 2.1123 0.5390 H 0 0 0 0 0 0 -1.1332 -0.3329 0.1042 H 0 0 0 0 0 0 0.9121 -1.6245 -0.4773 H 0 0 0 0 0 0 3.1077 -0.4809 -0.6235 H 0 0 0 0 0 0 3.1210 4.0038 -0.4816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04454236 > 20_R_28_19_22_21 > -27.8137 > 9.23473e-05 > 1 > 20_R_28_19_22_21 > 20_R_28_19_22_21 > ZINC04454236-1999 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 8.9195 10.3376 -0.2864 C 0 0 0 0 0 0 9.0976 8.9082 -0.0411 N 0 0 0 0 0 0 10.4829 8.5080 0.1961 C 0 0 0 0 0 0 8.0656 8.0246 -0.0379 C 0 0 0 0 0 0 6.7252 8.4722 0.0360 C 0 0 0 0 0 0 5.6540 7.5573 0.0405 C 0 0 0 0 0 0 5.8956 6.1702 -0.0300 C 0 0 0 0 0 0 7.2302 5.7148 -0.1048 C 0 0 0 0 0 0 8.2999 6.6309 -0.1081 C 0 0 0 0 0 0 4.7577 5.2371 -0.0237 C 0 0 0 0 0 0 4.9171 3.9636 -0.0848 N 0 0 0 0 0 0 3.7993 3.1971 -0.0721 N 0 0 0 0 0 0 3.7803 1.8574 -0.1285 C 0 0 0 0 0 0 4.8031 1.1760 -0.1990 O 0 0 0 0 0 0 2.4163 1.3328 -0.0954 C 0 0 0 0 0 0 2.2469 -0.0118 -0.1460 C 0 0 0 0 0 0 0.9064 -0.5806 -0.1158 C 0 0 0 0 0 0 0.6575 -1.7814 -0.1570 O 0 0 0 0 0 0 -0.0876 0.3235 -0.0367 N 0 0 0 0 0 0 -1.0258 -0.0411 -0.0142 H 0 0 0 0 0 0 0.1102 1.7001 0.0141 C 0 0 0 0 0 0 1.3053 2.1992 -0.0132 N 0 0 0 0 0 0 -1.4823 2.5603 0.1156 S 0 0 0 0 0 0 -0.9362 4.2878 0.1673 C 0 0 0 0 0 0 8.2280 10.5063 -1.1130 H 0 0 0 0 0 0 8.5229 10.8306 0.6020 H 0 0 0 0 0 0 9.8571 10.8274 -0.5523 H 0 0 0 0 0 0 10.9008 8.0345 -0.6932 H 0 0 0 0 0 0 11.1169 9.3572 0.4543 H 0 0 0 0 0 0 10.5463 7.8012 1.0247 H 0 0 0 0 0 0 6.4958 9.5244 0.1016 H 0 0 0 0 0 0 4.6437 7.9339 0.1010 H 0 0 0 0 0 0 7.4448 4.6568 -0.1622 H 0 0 0 0 0 0 9.3023 6.2374 -0.1763 H 0 0 0 0 0 0 3.7541 5.6616 0.0354 H 0 0 0 0 0 0 2.9051 3.6621 -0.0159 H 0 0 0 0 0 0 3.0945 -0.6811 -0.2091 H 0 0 0 0 0 0 -0.3002 4.4598 1.0360 H 0 0 0 0 0 0 -0.3721 4.5355 -0.7321 H 0 0 0 0 0 0 -1.7970 4.9531 0.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04455842 > -32.5428 > 5.94277e-05 > 1 > ZINC04455842-2000 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9296 12.2617 0.1299 C 0 0 0 0 0 0 -1.5972 11.6745 0.0076 N 0 0 0 0 0 0 -0.5290 12.6496 -0.2019 C 0 0 0 0 0 0 -1.3690 10.3374 0.0810 C 0 0 0 0 0 0 -2.3561 9.4577 0.5852 C 0 0 0 0 0 0 -2.1208 8.0710 0.6628 C 0 0 0 0 0 0 -0.8918 7.5274 0.2365 C 0 0 0 0 0 0 0.0989 8.3980 -0.2683 C 0 0 0 0 0 0 -0.1378 9.7843 -0.3440 C 0 0 0 0 0 0 -0.6735 6.0750 0.3279 C 0 0 0 0 0 0 0.4242 5.5234 -0.0501 N 0 0 0 0 0 0 0.5242 4.1779 0.0740 N 0 0 0 0 0 0 1.6386 3.4739 -0.1870 C 0 0 0 0 0 0 2.7057 3.9966 -0.5011 O 0 0 0 0 0 0 1.4256 2.0404 -0.0435 C 0 0 0 0 0 0 2.4421 1.2568 0.3698 C 0 0 0 0 0 0 2.2236 -0.1834 0.5215 C 0 0 0 0 0 0 0.9487 -0.6803 0.2065 N 0 0 0 0 0 0 0.0203 0.1243 -0.2167 C 0 0 0 0 0 0 0.1902 1.4899 -0.3585 N 0 0 0 0 0 0 -1.6621 -0.3380 -0.7049 S 0 0 0 0 0 0 -1.6129 -2.1317 -0.4423 C 0 0 0 0 0 0 3.1234 -0.9222 0.9138 O 0 0 0 0 0 0 -3.6614 11.6857 -0.4382 H 0 0 0 0 0 0 -3.2426 12.2832 1.1746 H 0 0 0 0 0 0 -2.9639 13.2827 -0.2523 H 0 0 0 0 0 0 -0.2198 12.6581 -1.2479 H 0 0 0 0 0 0 -0.8383 13.6608 0.0654 H 0 0 0 0 0 0 0.3404 12.4110 0.4124 H 0 0 0 0 0 0 -3.3066 9.8326 0.9318 H 0 0 0 0 0 0 -2.8957 7.4300 1.0565 H 0 0 0 0 0 0 1.0506 8.0097 -0.6033 H 0 0 0 0 0 0 0.6445 10.4100 -0.7451 H 0 0 0 0 0 0 -1.4830 5.4661 0.7339 H 0 0 0 0 0 0 -0.2772 3.6978 0.4507 H 0 0 0 0 0 0 3.4119 1.6772 0.6007 H 0 0 0 0 0 0 -0.8420 -2.5859 -1.0654 H 0 0 0 0 0 0 -1.3898 -2.3573 0.6008 H 0 0 0 0 0 0 -2.5732 -2.5789 -0.6969 H 0 0 0 0 0 0 -0.4702 2.0545 -0.8722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 23 2 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC04455842 > -12.3172 > 8.37852e-05 > 1 > ZINC04455842-2001 $$$$ ZINC04455842 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -2.9324 12.2977 -0.1678 C 0 0 0 0 0 0 -1.6129 11.7157 0.0671 N 0 0 0 0 0 0 -0.5585 12.6978 0.3103 C 0 0 0 0 0 0 -1.3840 10.3766 0.0578 C 0 0 0 0 0 0 -2.4557 9.4550 0.1273 C 0 0 0 0 0 0 -2.2199 8.0662 0.1187 C 0 0 0 0 0 0 -0.9056 7.5626 0.0392 C 0 0 0 0 0 0 0.1698 8.4751 -0.0312 C 0 0 0 0 0 0 -0.0677 9.8633 -0.0214 C 0 0 0 0 0 0 -0.6897 6.1071 0.0317 C 0 0 0 0 0 0 0.4844 5.5884 -0.0380 N 0 0 0 0 0 0 0.5594 4.2340 -0.0374 N 0 0 0 0 0 0 1.6851 3.5113 -0.1031 C 0 0 0 0 0 0 2.8206 3.9859 -0.1740 O 0 0 0 0 0 0 1.4478 2.0252 -0.0831 C 0 0 0 0 0 0 2.5272 1.1267 -0.1455 C 0 0 0 0 0 0 2.2129 -0.2300 -0.1212 C 0 0 0 0 0 0 0.9500 -0.6562 -0.0427 N 0 0 0 0 0 0 0.0088 0.2729 0.0111 C 0 0 0 0 0 0 0.1740 1.5842 -0.0039 N 0 0 0 0 0 0 -1.6855 -0.2655 0.1163 S 0 0 0 0 0 0 -1.5080 -2.0728 0.1125 C 0 0 0 0 0 0 3.2031 -1.1583 -0.1780 O 0 0 0 0 0 0 -3.4350 11.7980 -0.9971 H 0 0 0 0 0 0 -3.5557 12.2015 0.7220 H 0 0 0 0 0 0 -2.8735 13.3563 -0.4242 H 0 0 0 0 0 0 0.0594 12.8225 -0.5799 H 0 0 0 0 0 0 -0.9620 13.6748 0.5791 H 0 0 0 0 0 0 0.0835 12.3821 1.1339 H 0 0 0 0 0 0 -3.4765 9.7968 0.1995 H 0 0 0 0 0 0 -3.0614 7.3914 0.1761 H 0 0 0 0 0 0 1.1878 8.1176 -0.0954 H 0 0 0 0 0 0 0.7836 10.5230 -0.0867 H 0 0 0 0 0 0 -1.5703 5.4643 0.0882 H 0 0 0 0 0 0 -0.2959 3.6925 0.0168 H 0 0 0 0 0 0 3.5391 1.5027 -0.2085 H 0 0 0 0 0 0 -1.0171 -2.4049 -0.8026 H 0 0 0 0 0 0 -0.9095 -2.3981 0.9637 H 0 0 0 0 0 0 -2.4859 -2.5483 0.1738 H 0 0 0 0 0 0 4.0601 -0.7711 -0.2318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 36 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC04455842 > -116.708 > 0.000146668 > 1 > ZINC04455842-2002 $$$$ ZINC04457821 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 9.2039 4.2528 -0.0256 C 0 0 0 0 0 0 8.0156 5.2200 -0.0284 C 0 0 0 0 0 0 8.5658 6.9484 -0.0315 S 0 0 0 0 0 0 6.9766 7.8233 -0.0343 C 0 0 0 0 0 0 7.1845 9.1997 -0.0369 N 0 0 0 0 0 0 8.1262 9.5562 -0.0370 H 0 0 0 0 0 0 6.1966 10.1138 -0.0395 C 0 0 0 0 0 0 6.4546 11.3132 -0.0417 O 0 0 0 0 0 0 4.8509 9.5569 -0.0393 C 0 0 0 0 0 0 4.6716 8.2128 -0.0367 C 0 0 0 0 0 0 5.7765 7.3350 -0.0342 N 0 0 0 0 0 0 3.3030 7.7000 -0.0366 C 0 0 0 0 0 0 2.2821 8.3874 -0.0387 O 0 0 0 0 0 0 3.2708 6.3596 -0.0339 N 0 0 0 0 0 0 2.1406 5.6130 -0.0332 N 0 0 0 0 0 0 2.2718 4.3345 -0.0305 C 0 0 0 0 0 0 1.1221 3.4042 -0.0295 C 0 0 0 0 0 0 1.4129 2.0203 -0.0265 C 0 0 0 0 0 0 0.3809 1.0622 -0.0253 C 0 0 0 0 0 0 -0.9621 1.4781 -0.0270 C 0 0 0 0 0 0 -1.2689 2.8507 -0.0300 C 0 0 0 0 0 0 -0.2421 3.8151 -0.0312 C 0 0 0 0 0 0 -0.6170 5.1290 -0.0341 O 0 0 0 0 0 0 9.8298 4.3959 -0.9070 H 0 0 0 0 0 0 9.8286 4.3994 0.8560 H 0 0 0 0 0 0 8.8640 3.2169 -0.0238 H 0 0 0 0 0 0 7.3909 5.0498 0.8492 H 0 0 0 0 0 0 7.3920 5.0463 -0.9062 H 0 0 0 0 0 0 4.0077 10.2348 -0.0412 H 0 0 0 0 0 0 4.1607 5.8818 -0.0324 H 0 0 0 0 0 0 3.2707 3.8953 -0.0290 H 0 0 0 0 0 0 2.4375 1.6780 -0.0251 H 0 0 0 0 0 0 0.6189 0.0080 -0.0230 H 0 0 0 0 0 0 -1.7586 0.7480 -0.0261 H 0 0 0 0 0 0 -2.3011 3.1705 -0.0313 H 0 0 0 0 0 0 0.1363 5.7126 -0.0348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 M END > ZINC04457821 > -25.2334 > 5.88665e-05 > 1 > ZINC04457821-2003 $$$$ ZINC04457821 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.6003 -3.0455 -0.3143 C 0 0 0 0 0 0 -1.2812 -2.3024 -0.0799 C 0 0 0 0 0 0 -1.4509 -0.5259 -0.4109 S 0 0 0 0 0 0 0.2284 0.0584 -0.0564 C 0 0 0 0 0 0 0.3019 1.4240 -0.2667 N 0 0 0 0 0 0 1.5176 2.0621 -0.0584 C 0 0 0 0 0 0 2.6064 1.3615 0.3181 C 0 0 0 0 0 0 2.4902 -0.0808 0.5440 C 0 0 0 0 0 0 1.2316 -0.6677 0.3370 N 0 0 0 0 0 0 3.4585 -0.7449 0.9052 O 0 0 0 0 0 0 1.6297 3.4980 -0.2734 C 0 0 0 0 0 0 2.6377 4.0738 -0.6763 O 0 0 0 0 0 0 0.4932 4.1476 0.0292 N 0 0 0 0 0 0 0.3168 5.4800 -0.1374 N 0 0 0 0 0 0 -0.7828 5.9978 0.2816 C 0 0 0 0 0 0 -1.0959 7.4382 0.1594 C 0 0 0 0 0 0 -2.3536 7.8671 0.6432 C 0 0 0 0 0 0 -2.7375 9.2198 0.5668 C 0 0 0 0 0 0 -1.8638 10.1658 0.0027 C 0 0 0 0 0 0 -0.6088 9.7564 -0.4824 C 0 0 0 0 0 0 -0.2173 8.4052 -0.4090 C 0 0 0 0 0 0 1.0175 8.0843 -0.8984 O 0 0 0 0 0 0 -3.3870 -2.6653 0.3378 H 0 0 0 0 0 0 -2.9353 -2.9354 -1.3460 H 0 0 0 0 0 0 -2.4865 -4.1109 -0.1130 H 0 0 0 0 0 0 -0.5004 -2.7092 -0.7238 H 0 0 0 0 0 0 -0.9488 -2.4406 0.9497 H 0 0 0 0 0 0 3.5604 1.8498 0.4662 H 0 0 0 0 0 0 -0.4248 1.9201 -0.7611 H 0 0 0 0 0 0 -0.2556 3.6399 0.4735 H 0 0 0 0 0 0 -1.5338 5.3621 0.7534 H 0 0 0 0 0 0 -3.0415 7.1582 1.0809 H 0 0 0 0 0 0 -3.7021 9.5323 0.9410 H 0 0 0 0 0 0 -2.1524 11.2053 -0.0586 H 0 0 0 0 0 0 0.0630 10.4840 -0.9148 H 0 0 0 0 0 0 1.2124 7.1574 -0.7985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 9 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC04457821 > -4.89978 > 3.93543e-05 > 1 > ZINC04457821-2004 $$$$ ZINC04457821 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -2.5451 -2.9771 0.0447 C 0 0 0 0 0 0 -1.2144 -2.2165 0.0171 C 0 0 0 0 0 0 -1.4758 -0.4179 0.0206 S 0 0 0 0 0 0 0.1920 0.2114 -0.0137 C 0 0 0 0 0 0 0.2863 1.5304 -0.0170 N 0 0 0 0 0 0 1.5362 2.0400 -0.0427 C 0 0 0 0 0 0 2.6650 1.2029 -0.0646 C 0 0 0 0 0 0 2.4248 -0.1692 -0.0584 C 0 0 0 0 0 0 1.1848 -0.6639 -0.0329 N 0 0 0 0 0 0 3.4655 -1.0422 -0.0785 O 0 0 0 0 0 0 1.6904 3.5369 -0.0473 C 0 0 0 0 0 0 2.7973 4.0784 -0.0702 O 0 0 0 0 0 0 0.5258 4.1978 -0.0245 N 0 0 0 0 0 0 0.3839 5.5464 -0.0230 N 0 0 0 0 0 0 -0.8147 6.0116 0.0007 C 0 0 0 0 0 0 -1.1242 7.4580 0.0054 C 0 0 0 0 0 0 -2.4897 7.8241 0.0326 C 0 0 0 0 0 0 -2.8780 9.1777 0.0391 C 0 0 0 0 0 0 -1.9003 10.1878 0.0183 C 0 0 0 0 0 0 -0.5375 9.8412 -0.0088 C 0 0 0 0 0 0 -0.1416 8.4894 -0.0154 C 0 0 0 0 0 0 1.1993 8.2287 -0.0422 O 0 0 0 0 0 0 -3.1197 -2.7308 0.9380 H 0 0 0 0 0 0 -3.1552 -2.7327 -0.8252 H 0 0 0 0 0 0 -2.3772 -4.0543 0.0425 H 0 0 0 0 0 0 -0.6439 -2.4896 -0.8714 H 0 0 0 0 0 0 -0.6085 -2.4878 0.8824 H 0 0 0 0 0 0 3.6567 1.6336 -0.0851 H 0 0 0 0 0 0 4.3024 -0.6101 -0.0958 H 0 0 0 0 0 0 -0.3013 3.6109 -0.0073 H 0 0 0 0 0 0 -1.6600 5.3210 0.0184 H 0 0 0 0 0 0 -3.2581 7.0646 0.0489 H 0 0 0 0 0 0 -3.9260 9.4412 0.0599 H 0 0 0 0 0 0 -2.1921 11.2282 0.0231 H 0 0 0 0 0 0 0.2138 10.6177 -0.0248 H 0 0 0 0 0 0 1.3732 7.2927 -0.0448 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC04457821 > -106.667 > 0.000124683 > 1 > ZINC04457821-2005 $$$$ ZINC04457938 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.9004 6.9310 0.2257 C 0 0 0 0 0 0 2.3859 6.7979 0.1822 C 0 0 0 0 0 0 1.6701 7.8758 0.1483 N 0 0 0 0 0 0 2.2520 9.1045 0.1003 N 0 0 0 0 0 0 1.6045 10.2735 0.0700 C 0 0 0 0 0 0 0.3808 10.4070 0.0810 O 0 0 0 0 0 0 2.5372 11.4501 0.0188 C 0 0 0 0 0 0 2.0406 12.7844 -0.0210 C 0 0 0 0 0 0 3.1666 13.5559 -0.0604 C 0 0 0 0 0 0 4.2477 12.6995 -0.0437 N 0 0 0 0 0 0 3.8679 11.4058 0.0049 N 0 0 0 0 0 0 5.6577 13.0196 -0.0708 C 0 0 0 0 0 0 1.7523 5.4686 0.1682 C 0 0 0 0 0 0 2.3042 4.2461 0.0207 C 0 0 0 0 0 0 1.2588 3.2345 -0.0289 C 0 0 0 0 0 0 1.3288 1.8347 -0.1570 C 0 0 0 0 0 0 0.1154 1.1094 -0.1763 C 0 0 0 0 0 0 -1.1297 1.7767 -0.0684 C 0 0 0 0 0 0 -1.1831 3.1829 0.0619 C 0 0 0 0 0 0 0.0315 3.8901 0.0786 C 0 0 0 0 0 0 0.2652 5.3417 0.2099 C 0 0 0 0 0 0 -0.6090 6.1969 0.3476 O 0 0 0 0 0 0 3.5868 3.8945 -0.1493 O 0 0 0 0 0 0 4.3085 7.0304 -0.7800 H 0 0 0 0 0 0 4.2379 7.7763 0.8251 H 0 0 0 0 0 0 4.3653 6.0660 0.6928 H 0 0 0 0 0 0 3.2610 9.1522 0.0796 H 0 0 0 0 0 0 1.0090 13.1059 -0.0199 H 0 0 0 0 0 0 3.2855 14.6291 -0.0983 H 0 0 0 0 0 0 6.1198 12.5689 -0.9495 H 0 0 0 0 0 0 5.7978 14.0999 -0.1103 H 0 0 0 0 0 0 6.1399 12.6311 0.8265 H 0 0 0 0 0 0 2.2745 1.3203 -0.2375 H 0 0 0 0 0 0 0.1362 0.0334 -0.2735 H 0 0 0 0 0 0 -2.0479 1.2068 -0.0842 H 0 0 0 0 0 0 -2.1246 3.7072 0.1479 H 0 0 0 0 0 0 3.6060 2.9601 -0.2942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 37 1 0 0 0 M END > ZINC04457938 > 49.796 > 6.72016e-05 > 1 > ZINC04457938-2006 $$$$ ZINC04457938 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 2.5552 6.8410 -0.6470 C 0 0 0 0 0 0 1.6272 6.9867 0.5532 C 0 0 0 0 0 0 1.4736 8.0895 1.2056 N 0 0 0 0 0 0 2.1561 9.2048 0.8442 N 0 0 0 0 0 0 2.0707 10.3955 1.4477 C 0 0 0 0 0 0 1.3567 10.6434 2.4208 O 0 0 0 0 0 0 2.9507 11.4352 0.8138 C 0 0 0 0 0 0 2.9982 12.7672 1.3161 C 0 0 0 0 0 0 3.8895 13.3987 0.4967 C 0 0 0 0 0 0 4.3251 12.4691 -0.4245 N 0 0 0 0 0 0 3.7525 11.2625 -0.2348 N 0 0 0 0 0 0 5.2712 12.6383 -1.5049 C 0 0 0 0 0 0 0.8278 5.8002 1.0614 C 0 0 2 0 0 0 1.7237 4.5846 1.3490 C 0 0 0 0 0 0 1.2624 3.4569 0.5298 C 0 0 0 0 0 0 1.7705 2.1463 0.4749 C 0 0 0 0 0 0 1.1546 1.2303 -0.4077 C 0 0 0 0 0 0 0.0589 1.6298 -1.2112 C 0 0 0 0 0 0 -0.4375 2.9513 -1.1443 C 0 0 0 0 0 0 0.1862 3.8493 -0.2592 C 0 0 0 0 0 0 -0.1320 5.2611 -0.0117 C 0 0 0 0 0 0 -1.0133 5.9246 -0.5585 O 0 0 0 0 0 0 2.6678 4.5844 2.1394 O 0 0 0 0 0 0 2.0187 6.4355 -1.5050 H 0 0 0 0 0 0 3.0049 7.7736 -0.9838 H 0 0 0 0 0 0 3.3765 6.1607 -0.4197 H 0 0 0 0 0 0 2.7861 9.1468 0.0565 H 0 0 0 0 0 0 2.4524 13.1780 2.1532 H 0 0 0 0 0 0 4.2448 14.4191 0.4933 H 0 0 0 0 0 0 4.7858 12.4178 -2.4560 H 0 0 0 0 0 0 5.6417 13.6633 -1.5240 H 0 0 0 0 0 0 6.1124 11.9586 -1.3663 H 0 0 0 0 0 0 2.6082 1.8521 1.0923 H 0 0 0 0 0 0 1.5230 0.2161 -0.4699 H 0 0 0 0 0 0 -0.4018 0.9179 -1.8814 H 0 0 0 0 0 0 -1.2731 3.2671 -1.7540 H 0 0 0 0 0 0 0.2620 6.0564 1.9568 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 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 1 0 0 0 10 12 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 12 32 1 0 0 0 13 37 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 23 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC04457938 > 49.7257 > 5.24817e-05 > 1 > 13_ANS_2_14_21_37 > 13_ANS_2_14_21_37 > ZINC04457938-2007 $$$$ ZINC04459670 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -0.7072 1.6505 -1.5765 C 0 0 0 0 0 0 -1.0495 0.5584 -0.6728 N 0 0 0 0 0 0 -2.4792 0.4136 -0.4187 C 0 0 0 0 0 0 -0.1412 -0.3707 -0.2856 C 0 0 0 0 0 0 0.7654 -0.8726 -1.2457 C 0 0 0 0 0 0 1.7141 -1.8533 -0.9033 C 0 0 0 0 0 0 1.7873 -2.3472 0.4162 C 0 0 0 0 0 0 0.8931 -1.8340 1.3800 C 0 0 0 0 0 0 -0.0755 -0.8599 1.0494 C 0 0 0 0 0 0 -0.9586 -0.3285 2.1077 C 0 0 0 0 0 0 -1.6778 -1.0008 3.0352 C 0 0 0 0 0 0 -2.4657 -0.3614 4.0653 C 0 0 0 0 0 0 -2.6035 0.8355 4.3033 O 0 0 0 0 0 0 -3.0351 -1.3438 4.7497 N 0 0 0 0 0 0 -2.6845 -2.5946 4.2529 N 0 0 0 0 0 0 -1.8717 -2.4362 3.1913 C 0 0 0 0 0 0 -1.4206 -3.3444 2.4939 O 0 0 0 0 0 0 -3.1925 -3.7929 4.8341 C 0 0 0 0 0 0 -2.4359 -4.9888 4.8354 C 0 0 0 0 0 0 -2.9450 -6.1562 5.4364 C 0 0 0 0 0 0 -4.2132 -6.1410 6.0460 C 0 0 0 0 0 0 -4.9726 -4.9562 6.0542 C 0 0 0 0 0 0 -4.4648 -3.7874 5.4541 C 0 0 0 0 0 0 2.7845 -3.3728 0.7847 N 0 3 0 0 0 0 2.8592 -3.7161 1.9605 O 0 0 0 0 0 0 3.5012 -3.8269 -0.1020 O 0 5 0 0 0 0 -0.8755 1.3596 -2.6141 H 0 0 0 0 0 0 -1.3142 2.5325 -1.3672 H 0 0 0 0 0 0 0.3395 1.9378 -1.4654 H 0 0 0 0 0 0 -2.7260 -0.6056 -0.1168 H 0 0 0 0 0 0 -2.7989 1.0921 0.3732 H 0 0 0 0 0 0 -3.0601 0.6395 -1.3138 H 0 0 0 0 0 0 0.7259 -0.5227 -2.2663 H 0 0 0 0 0 0 2.3874 -2.2277 -1.6605 H 0 0 0 0 0 0 0.9564 -2.1958 2.3953 H 0 0 0 0 0 0 -0.9729 0.7516 2.1605 H 0 0 0 0 0 0 -3.6134 -1.3263 5.5737 H 0 0 0 0 0 0 -1.4565 -5.0250 4.3795 H 0 0 0 0 0 0 -2.3594 -7.0644 5.4283 H 0 0 0 0 0 0 -4.6032 -7.0385 6.5050 H 0 0 0 0 0 0 -5.9484 -4.9461 6.5184 H 0 0 0 0 0 0 -5.0746 -2.8963 5.4621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04459670 > 26.8367 > 7.26454e-05 > 1 > ZINC04459670-2008 $$$$ ZINC04459813 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 2.6174 -0.2314 0.5508 C 0 0 0 0 0 0 2.5028 1.1835 0.5151 O 0 0 0 0 0 0 1.2652 1.7277 0.2503 C 0 0 0 0 0 0 0.0951 0.9698 0.0052 C 0 0 0 0 0 0 -1.1292 1.6149 -0.2560 C 0 0 0 0 0 0 -1.2151 3.0253 -0.2806 C 0 0 0 0 0 0 -0.0446 3.7848 -0.0356 C 0 0 0 0 0 0 1.1785 3.1328 0.2276 C 0 0 0 0 0 0 -0.0929 5.3006 -0.0354 C 0 0 0 0 0 0 -1.1907 5.8416 -0.9592 C 0 0 0 0 0 0 -2.5379 5.1590 -0.7449 C 0 0 0 0 0 0 -3.7122 5.8253 -0.7168 C 0 0 0 0 0 0 -3.8775 7.1947 -0.9013 N 0 0 0 0 0 0 -4.9672 7.9421 -0.6314 C 0 0 0 0 0 0 -6.0988 7.4314 0.0512 C 0 0 0 0 0 0 -7.2087 8.2605 0.3115 C 0 0 0 0 0 0 -7.1879 9.6041 -0.1060 C 0 0 0 0 0 0 -6.0701 10.1243 -0.7826 C 0 0 0 0 0 0 -4.9610 9.2939 -1.0399 C 0 0 0 0 0 0 -8.5949 10.6687 0.2001 S 0 0 0 0 0 0 -9.6922 9.8583 0.7435 O 0 0 0 0 0 0 -8.1431 11.8955 0.8679 O 0 0 0 0 0 0 -9.0720 11.1149 -1.3679 N 0 0 0 0 0 0 -2.5304 3.6782 -0.5654 C 0 0 0 0 0 0 -3.5648 3.0120 -0.6544 O 0 0 0 0 0 0 1.9881 -0.6627 1.3305 H 0 0 0 0 0 0 2.3589 -0.6766 -0.4109 H 0 0 0 0 0 0 3.6493 -0.5032 0.7727 H 0 0 0 0 0 0 0.1074 -0.1091 0.0123 H 0 0 0 0 0 0 -2.0105 1.0160 -0.4398 H 0 0 0 0 0 0 2.0700 3.7121 0.4192 H 0 0 0 0 0 0 -0.2707 5.6337 0.9882 H 0 0 0 0 0 0 0.8755 5.7054 -0.3333 H 0 0 0 0 0 0 -0.9027 5.6640 -1.9962 H 0 0 0 0 0 0 -1.2671 6.9212 -0.8379 H 0 0 0 0 0 0 -4.6361 5.2808 -0.5787 H 0 0 0 0 0 0 -3.0750 7.7049 -1.2413 H 0 0 0 0 0 0 -6.1353 6.4095 0.3960 H 0 0 0 0 0 0 -8.0714 7.8726 0.8335 H 0 0 0 0 0 0 -6.0748 11.1586 -1.0950 H 0 0 0 0 0 0 -4.1088 9.7067 -1.5595 H 0 0 0 0 0 0 -9.5508 10.3264 -1.7970 H 0 0 0 0 0 0 -9.6994 11.9123 -1.2897 H 0 0 0 0 0 0 1 2 1 0 0 0 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 24 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 M END > ZINC04459813 > 12.437 > 7.29486e-05 > 1 > ZINC04459813-2009 $$$$ ZINC04459965 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.5893 6.5071 3.2736 C 0 0 0 0 0 0 0.6839 6.4359 2.1811 O 0 0 0 0 0 0 0.9723 5.5972 1.1216 C 0 0 0 0 0 0 2.2003 4.8992 1.0236 C 0 0 0 0 0 0 2.4575 4.0490 -0.0624 C 0 0 0 0 0 0 1.4961 3.8801 -1.0731 C 0 0 0 0 0 0 1.7826 3.0176 -2.1518 C 0 0 0 0 0 0 0.8430 2.8324 -3.1808 C 0 0 0 0 0 0 -0.3858 3.5124 -3.1333 C 0 0 0 0 0 0 -0.6761 4.3736 -2.0581 C 0 0 0 0 0 0 0.2571 4.5714 -1.0052 C 0 0 0 0 0 0 -0.0049 5.4389 0.0973 C 0 0 0 0 0 0 -1.3082 6.1471 0.1943 C 0 0 0 0 0 0 -1.4865 7.4244 0.2172 N 0 0 0 0 0 0 -0.4096 8.2467 0.1934 N 0 0 0 0 0 0 -0.4772 9.5828 0.1236 C 0 0 0 0 0 0 -1.5287 10.2058 -0.0148 O 0 0 0 0 0 0 0.8568 10.3227 0.2184 C 0 0 0 0 0 0 0.6922 11.8527 0.3836 C 0 0 0 0 0 0 1.9995 12.6013 0.5011 C 0 0 0 0 0 0 1.9774 14.0937 0.6779 C 0 0 0 0 0 0 0.9270 14.7307 0.7340 O 0 0 0 0 0 0 3.1805 14.6978 0.7742 N 0 0 0 0 0 0 3.1848 15.6957 0.8922 H 0 0 0 0 0 0 4.3759 14.0787 0.7256 C 0 0 0 0 0 0 5.4374 14.6803 0.8193 O 0 0 0 0 0 0 4.3117 12.7376 0.5661 N 0 0 0 0 0 0 5.1766 12.2164 0.5199 H 0 0 0 0 0 0 3.1495 11.9969 0.4543 N 0 0 0 0 0 0 1.1739 7.1617 4.0398 H 0 0 0 0 0 0 1.7467 5.5281 3.7285 H 0 0 0 0 0 0 2.5493 6.9263 2.9699 H 0 0 0 0 0 0 2.9698 4.9934 1.7741 H 0 0 0 0 0 0 3.4006 3.5240 -0.1140 H 0 0 0 0 0 0 2.7262 2.4932 -2.1973 H 0 0 0 0 0 0 1.0656 2.1717 -4.0065 H 0 0 0 0 0 0 -1.1088 3.3760 -3.9250 H 0 0 0 0 0 0 -1.6304 4.8792 -2.0716 H 0 0 0 0 0 0 -2.1993 5.5194 0.2133 H 0 0 0 0 0 0 0.4807 7.7885 0.3191 H 0 0 0 0 0 0 1.4129 9.9142 1.0634 H 0 0 0 0 0 0 1.4289 10.1007 -0.6832 H 0 0 0 0 0 0 0.1328 12.2530 -0.4635 H 0 0 0 0 0 0 0.0842 12.0601 1.2656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 M END > ZINC04459965 > 13.7077 > 8.77372e-05 > 1 > ZINC04459965-2010 $$$$ ZINC04460325 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -2.3428 0.5454 -1.3574 C 0 0 0 0 0 0 -1.2078 1.3955 -1.2911 O 0 0 0 0 0 0 -0.1461 1.0106 -0.4997 C 0 0 0 0 0 0 -0.1181 -0.1888 0.2556 C 0 0 0 0 0 0 1.0039 -0.5127 1.0413 C 0 0 0 0 0 0 2.1095 0.3555 1.0829 C 0 0 0 0 0 0 2.0938 1.5524 0.3357 C 0 0 0 0 0 0 0.9673 1.8790 -0.4547 C 0 0 0 0 0 0 0.9225 3.0390 -1.1959 O 0 0 0 0 0 0 1.9870 3.9030 -1.1622 C 0 0 0 0 0 0 3.1098 3.7130 -0.4392 C 0 0 0 0 0 0 3.2468 2.4819 0.3685 C 0 0 0 0 0 0 4.2578 2.2500 1.0333 O 0 0 0 0 0 0 4.2109 4.6684 -0.4385 C 0 0 0 0 0 0 4.2443 5.9590 0.0015 C 0 0 0 0 0 0 3.1132 6.6169 0.6660 C 0 0 0 0 0 0 1.9486 6.1269 0.9464 N 0 0 0 0 0 0 3.3916 7.9261 1.0225 N 0 0 0 0 0 0 2.4235 8.6877 1.6552 N 0 0 0 0 0 0 1.5435 8.2232 1.8470 H 0 0 0 0 0 0 2.7647 9.9761 1.9914 C 0 0 0 0 0 0 1.9861 10.8750 2.6106 C 0 0 0 0 0 0 4.4266 10.2741 1.4712 S 0 0 0 0 0 0 4.5851 8.5849 0.8120 C 0 0 0 0 0 0 5.6096 8.0389 0.2369 N 0 0 0 0 0 0 5.5215 6.7088 -0.1998 C 0 0 0 0 0 0 6.4991 6.1961 -0.7448 O 0 0 0 0 0 0 -3.0860 0.9901 -2.0193 H 0 0 0 0 0 0 -2.0848 -0.4337 -1.7631 H 0 0 0 0 0 0 -2.8066 0.4219 -0.3779 H 0 0 0 0 0 0 -0.9467 -0.8797 0.2496 H 0 0 0 0 0 0 1.0163 -1.4292 1.6137 H 0 0 0 0 0 0 2.9691 0.1023 1.6888 H 0 0 0 0 0 0 1.8136 4.7670 -1.7883 H 0 0 0 0 0 0 5.1073 4.2635 -0.8877 H 0 0 0 0 0 0 1.8831 5.1674 0.6359 H 0 0 0 0 0 0 2.3522 11.8677 2.8311 H 0 0 0 0 0 0 0.9746 10.6395 2.9080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04460325 > 34.6691 > 7.60576e-05 > 1 > ZINC04460325-2011 $$$$ ZINC04460363 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 3.1382 10.5991 2.4228 C 0 0 0 0 0 0 2.2778 9.3538 2.4828 C 0 0 0 0 0 0 1.8205 8.7529 1.2903 C 0 0 0 0 0 0 1.0185 7.5959 1.3464 C 0 0 0 0 0 0 0.6768 7.0451 2.5966 C 0 0 0 0 0 0 1.1231 7.6428 3.7911 C 0 0 0 0 0 0 1.9253 8.7996 3.7323 C 0 0 0 0 0 0 -0.2987 5.5440 2.6545 S 0 0 0 0 0 0 -0.5938 5.1978 4.0520 O 0 0 0 0 0 0 -1.3835 5.6735 1.6719 O 0 0 0 0 0 0 0.7882 4.3805 2.0120 N 0 0 0 0 0 0 2.0412 4.0895 2.5775 C 0 0 0 0 0 0 3.1203 3.8965 1.8847 N 0 0 0 0 0 0 3.0397 4.0332 0.4980 C 0 0 0 0 0 0 2.6481 2.9438 -0.3097 C 0 0 0 0 0 0 2.5473 3.0984 -1.7058 C 0 0 0 0 0 0 2.8462 4.3390 -2.3016 C 0 0 0 0 0 0 3.2538 5.4234 -1.5011 C 0 0 0 0 0 0 3.3552 5.2695 -0.1051 C 0 0 0 0 0 0 2.1338 4.0032 4.0943 C 0 0 0 0 0 0 3.5184 3.0249 4.7619 S 0 0 0 0 0 0 3.3268 3.4589 6.4938 C 0 0 0 0 0 0 2.4784 4.2434 6.8981 O 0 0 0 0 0 0 4.2389 2.8169 7.2848 N 0 0 0 0 0 0 2.5115 11.4910 2.4424 H 0 0 0 0 0 0 3.8222 10.6419 3.2712 H 0 0 0 0 0 0 3.7351 10.6188 1.5104 H 0 0 0 0 0 0 2.0807 9.1767 0.3306 H 0 0 0 0 0 0 0.6635 7.1283 0.4394 H 0 0 0 0 0 0 0.8529 7.2112 4.7449 H 0 0 0 0 0 0 2.2674 9.2575 4.6499 H 0 0 0 0 0 0 0.8597 4.4576 1.0000 H 0 0 0 0 0 0 2.4218 1.9870 0.1399 H 0 0 0 0 0 0 2.2449 2.2625 -2.3202 H 0 0 0 0 0 0 2.7726 4.4551 -3.3736 H 0 0 0 0 0 0 3.4956 6.3718 -1.9586 H 0 0 0 0 0 0 3.6755 6.1043 0.5026 H 0 0 0 0 0 0 2.2025 5.0173 4.4867 H 0 0 0 0 0 0 1.2207 3.5608 4.4922 H 0 0 0 0 0 0 4.8930 2.1906 6.8444 H 0 0 0 0 0 0 4.1999 3.0005 8.2744 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 35 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04460363 > -60.9402 > 9.89678e-05 > 1 > ZINC04460363-2012 $$$$ ZINC04464215 3D Structure written by MMmdl. 40 41 0 0 1 0 999 V2000 -0.0362 1.5107 5.1673 C 0 0 0 0 0 0 -0.5794 1.6136 3.8243 N 0 0 0 0 0 0 -1.8884 1.2772 3.4816 C 0 0 0 0 0 0 -2.3518 1.4434 2.1995 C 0 0 0 0 0 0 -1.4717 1.9807 1.1305 C 0 0 0 0 0 0 -1.7726 2.2266 -0.0440 O 0 0 0 0 0 0 -0.1470 2.2374 1.5387 N 0 0 0 0 0 0 0.3397 2.0571 2.8456 C 0 0 0 0 0 0 1.5175 2.2809 3.1321 O 0 0 0 0 0 0 0.7620 2.7375 0.5195 C 0 0 0 0 0 0 -3.7519 1.0692 1.8370 C 0 0 0 0 0 0 -4.5304 1.0374 0.7995 N 0 0 0 0 0 0 -4.1644 1.4117 -0.4391 N 0 0 0 0 0 0 -4.9684 1.3674 -1.5102 C 0 0 0 0 0 0 -6.1241 0.9515 -1.4710 O 0 0 0 0 0 0 -4.3784 1.8662 -2.8272 C 0 0 0 0 0 0 -5.4471 1.9555 -3.8428 N 0 3 0 0 0 0 -5.6853 0.8945 -4.6607 C 0 0 0 0 0 0 -6.6776 0.9640 -5.6626 C 0 0 0 0 0 0 -7.4195 2.1528 -5.8107 C 0 0 0 0 0 0 -7.1553 3.2411 -4.9556 C 0 0 0 0 0 0 -6.1509 3.1128 -3.9716 C 0 0 0 0 0 0 -2.6638 0.7414 4.5096 N 0 0 0 0 0 0 0.6081 2.3710 5.3611 H 0 0 0 0 0 0 -0.8407 1.5383 5.8989 H 0 0 0 0 0 0 0.5209 0.5739 5.2163 H 0 0 0 0 0 0 0.7698 2.0130 -0.2965 H 0 0 0 0 0 0 1.7761 2.8551 0.9010 H 0 0 0 0 0 0 0.3787 3.7054 0.1924 H 0 0 0 0 0 0 -4.2688 0.7122 2.7244 H 0 0 0 0 0 0 -3.2036 1.7618 -0.4986 H 0 0 0 0 0 0 -3.9315 2.8539 -2.7090 H 0 0 0 0 0 0 -3.6095 1.1837 -3.1902 H 0 0 0 0 0 0 -5.0902 0.0092 -4.4885 H 0 0 0 0 0 0 -6.8767 0.1150 -6.3065 H 0 0 0 0 0 0 -8.1901 2.2266 -6.5695 H 0 0 0 0 0 0 -7.7244 4.1586 -5.0523 H 0 0 0 0 0 0 -5.9060 3.9063 -3.2804 H 0 0 0 0 0 0 -2.2651 0.5730 5.4240 H 0 0 0 0 0 0 -3.6077 0.4001 4.3957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 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 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M CHG 1 17 1 M END > ZINC04464215 > 55.2731 > 0.000145392 > 1 > ZINC04464215-2013 $$$$ ZINC04464245 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.4638 1.3492 1.0985 C 0 0 0 0 0 0 -6.1368 1.8502 0.6016 C 0 0 0 0 0 0 -5.0128 0.9199 0.3256 C 0 0 0 0 0 0 -5.2087 -0.4814 0.3402 C 0 0 0 0 0 0 -4.1691 -1.3519 -0.0339 C 0 0 0 0 0 0 -2.9356 -0.8267 -0.4537 C 0 0 0 0 0 0 -2.7309 0.5654 -0.4672 C 0 0 0 0 0 0 -3.7432 1.4557 -0.0285 C 0 0 0 0 0 0 -3.5914 2.9665 0.0178 C 0 0 0 0 0 0 -2.4912 3.6535 0.0780 N 0 0 0 0 0 0 -1.2424 3.0796 0.3143 C 0 0 0 0 0 0 -0.2195 3.2447 -0.6359 C 0 0 0 0 0 0 1.0504 2.6801 -0.4193 C 0 0 0 0 0 0 1.3305 1.9482 0.7631 C 0 0 0 0 0 0 0.3068 1.8092 1.7382 C 0 0 0 0 0 0 -0.9643 2.3818 1.5082 C 0 0 0 0 0 0 0.5272 1.0350 3.0065 C 0 0 0 0 0 0 1.0511 -0.0726 3.0343 O 0 0 0 0 0 0 0.1157 1.6323 4.1191 N 0 0 0 0 0 0 2.5695 1.3960 1.0202 O 0 0 0 0 0 0 3.5381 1.3780 -0.0174 C 0 0 0 0 0 0 -4.8137 3.6317 -0.0041 N 0 0 0 0 0 0 -4.7639 4.6340 -0.1136 H 0 0 0 0 0 0 -5.9931 3.1205 0.3990 N 0 0 0 0 0 0 -7.3465 0.8142 2.0408 H 0 0 0 0 0 0 -8.1612 2.1703 1.2692 H 0 0 0 0 0 0 -7.9214 0.6763 0.3735 H 0 0 0 0 0 0 -6.1620 -0.9062 0.6160 H 0 0 0 0 0 0 -4.3260 -2.4210 -0.0246 H 0 0 0 0 0 0 -2.1422 -1.4898 -0.7683 H 0 0 0 0 0 0 -1.7784 0.9283 -0.8180 H 0 0 0 0 0 0 -0.4106 3.7997 -1.5429 H 0 0 0 0 0 0 1.7990 2.8319 -1.1807 H 0 0 0 0 0 0 -1.7474 2.2579 2.2421 H 0 0 0 0 0 0 -0.2742 2.5582 4.0674 H 0 0 0 0 0 0 0.2608 1.1529 4.9914 H 0 0 0 0 0 0 4.4124 0.8213 0.3196 H 0 0 0 0 0 0 3.1574 0.8832 -0.9119 H 0 0 0 0 0 0 3.8679 2.3861 -0.2711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 24 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 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 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 33 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 M END > ZINC04464245 > 11.8689 > 8.40217e-05 > 1 > ZINC04464245-2014 $$$$ ZINC04464443 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.1283 -0.4586 -0.8105 C 0 0 0 0 0 0 -0.8293 0.1485 0.2131 C 0 0 0 0 0 0 -0.5144 0.4017 1.5272 C 0 0 0 0 0 0 0.8607 0.1463 2.0744 C 0 0 0 0 0 0 1.6931 -0.5968 1.5525 O 0 0 0 0 0 0 1.3297 0.8711 3.3435 C 0 0 0 0 0 0 0.2378 1.0411 4.4153 C 0 0 0 0 0 0 -0.9699 1.7262 3.7512 C 0 0 0 0 0 0 -1.4907 0.9922 2.5098 C 0 0 0 0 0 0 -2.7177 0.9474 2.3950 O 0 0 0 0 0 0 0.7750 1.9536 5.5342 C 0 0 0 0 0 0 -0.1537 -0.3167 5.0457 C 0 0 0 0 0 0 -2.0814 0.4439 -0.3403 N 0 0 0 0 0 0 -2.3757 1.6266 -0.7641 C 0 0 0 0 0 0 -3.6522 1.7193 -1.2515 N 0 0 0 0 0 0 -1.4888 2.7146 -0.7366 N 0 0 0 0 0 0 -1.8114 3.9255 -1.0592 C 0 0 0 0 0 0 -0.9789 5.0284 -1.0733 N 0 0 0 0 0 0 0.0054 5.0323 -0.8627 H 0 0 0 0 0 0 -1.6480 6.1102 -1.4553 C 0 0 0 0 0 0 -1.2334 7.4415 -1.6231 C 0 0 0 0 0 0 -2.2087 8.3727 -2.0496 C 0 0 0 0 0 0 -3.5450 7.9633 -2.2938 C 0 0 0 0 0 0 -3.9320 6.6140 -2.1167 C 0 0 0 0 0 0 -2.9497 5.7038 -1.6928 C 0 0 0 0 0 0 -3.0591 4.3624 -1.4522 O 0 0 0 0 0 0 0.4086 -1.4723 -0.5231 H 0 0 0 0 0 0 1.0315 0.1454 -0.9005 H 0 0 0 0 0 0 -0.3239 -0.5144 -1.8014 H 0 0 0 0 0 0 1.7071 1.8463 3.0350 H 0 0 0 0 0 0 2.1812 0.3308 3.7587 H 0 0 0 0 0 0 -0.7085 2.7385 3.4419 H 0 0 0 0 0 0 -1.7870 1.8247 4.4668 H 0 0 0 0 0 0 0.0238 2.1203 6.3077 H 0 0 0 0 0 0 1.6505 1.5183 6.0182 H 0 0 0 0 0 0 1.0684 2.9316 5.1503 H 0 0 0 0 0 0 -0.5418 -1.0281 4.3158 H 0 0 0 0 0 0 0.7029 -0.7905 5.5272 H 0 0 0 0 0 0 -0.9241 -0.1906 5.8078 H 0 0 0 0 0 0 -4.2938 0.9486 -1.1745 H 0 0 0 0 0 0 -4.0589 2.5910 -1.5463 H 0 0 0 0 0 0 -0.2147 7.7476 -1.4358 H 0 0 0 0 0 0 -1.9327 9.4079 -2.1911 H 0 0 0 0 0 0 -4.2760 8.6896 -2.6191 H 0 0 0 0 0 0 -4.9463 6.2922 -2.3003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC04464443 > 30.4589 > 7.26395e-05 > 1 > ZINC04464443-2015 $$$$ ZINC04464814 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.7732 8.7692 -1.5446 C 0 0 0 0 0 0 0.2915 7.8527 -1.2997 C 0 0 0 0 0 0 -0.2295 6.5891 -1.2054 C 0 0 0 0 0 0 -1.5875 6.7338 -1.3901 N 0 0 0 0 0 0 -2.2397 5.9552 -1.3753 H 0 0 0 0 0 0 -1.9333 8.0513 -1.5972 C 0 0 0 0 0 0 0.4421 5.3367 -0.9662 C 0 0 0 0 0 0 0.1329 4.0094 -0.8485 C 0 0 0 0 0 0 1.2435 3.0862 -0.5859 C 0 0 0 0 0 0 2.5008 3.3723 -0.4504 N 0 0 0 0 0 0 0.8427 1.7661 -0.4793 N 0 0 0 0 0 0 1.7841 0.7811 -0.2364 N 0 0 0 0 0 0 2.7366 1.1053 -0.1156 H 0 0 0 0 0 0 1.3302 -0.5148 -0.1128 C 0 0 0 0 0 0 2.1162 -1.5870 0.1263 C 0 0 0 0 0 0 1.6068 -2.9468 0.2907 C 0 0 0 0 0 0 0.5213 -3.2234 0.8004 O 0 0 0 0 0 0 2.4493 -3.9189 -0.1349 N 0 0 0 0 0 0 3.7506 -3.7514 -0.7924 C 0 0 0 0 0 0 4.3096 -5.1616 -0.9961 C 0 0 0 0 0 0 3.0794 -6.0569 -0.9961 C 0 0 0 0 0 0 2.1014 -5.3388 -0.0662 C 0 0 0 0 0 0 -0.4312 -0.4949 -0.3555 S 0 0 0 0 0 0 -0.4496 1.3070 -0.5902 C 0 0 0 0 0 0 -1.4613 2.0804 -0.8239 N 0 0 0 0 0 0 -1.2566 3.4603 -0.9721 C 0 0 0 0 0 0 -2.2423 4.1550 -1.1997 O 0 0 0 0 0 0 -0.6952 9.8400 -1.6689 H 0 0 0 0 0 0 1.3383 8.1025 -1.2026 H 0 0 0 0 0 0 -2.9596 8.3499 -1.7607 H 0 0 0 0 0 0 1.4868 5.5746 -0.8525 H 0 0 0 0 0 0 2.6522 4.3659 -0.5500 H 0 0 0 0 0 0 3.1728 -1.4121 0.2495 H 0 0 0 0 0 0 3.6049 -3.2544 -1.7531 H 0 0 0 0 0 0 4.4437 -3.1549 -0.1982 H 0 0 0 0 0 0 4.9523 -5.4269 -0.1550 H 0 0 0 0 0 0 4.9012 -5.2555 -1.9076 H 0 0 0 0 0 0 3.2952 -7.0772 -0.6765 H 0 0 0 0 0 0 2.6598 -6.1050 -2.0022 H 0 0 0 0 0 0 2.2203 -5.6791 0.9636 H 0 0 0 0 0 0 1.0665 -5.5251 -0.3605 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 32 1 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04464814 > 52.5188 > 6.93822e-05 > 1 > ZINC04464814-2016 $$$$ ZINC04464841 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.0490 7.9895 1.9984 C 0 0 0 0 0 0 3.1289 8.5822 1.0934 O 0 0 0 0 0 0 2.3500 7.7444 0.3213 C 0 0 0 0 0 0 2.3963 6.3289 0.3686 C 0 0 0 0 0 0 1.5611 5.5454 -0.4582 C 0 0 0 0 0 0 0.6685 6.1935 -1.3412 C 0 0 0 0 0 0 0.6150 7.5983 -1.3972 C 0 0 0 0 0 0 1.4519 8.3633 -0.5678 C 0 0 0 0 0 0 1.4106 9.7222 -0.6108 O 0 0 0 0 0 0 1.6418 4.0785 -0.3403 C 0 0 0 0 0 0 0.6550 3.1671 -0.4824 C 0 0 0 0 0 0 0.9000 1.7370 -0.3749 C 0 0 0 0 0 0 1.9874 1.2012 -0.1776 O 0 0 0 0 0 0 -0.2170 1.0264 -0.5166 N 0 0 0 0 0 0 -1.4160 1.6753 -0.7271 C 0 0 0 0 0 0 -2.5467 1.0608 -0.8800 N 0 0 0 0 0 0 -2.5701 -0.3343 -0.8196 C 0 0 0 0 0 0 -2.5610 -1.0901 -2.0108 C 0 0 0 0 0 0 -2.5843 -2.4973 -1.9598 C 0 0 0 0 0 0 -2.6253 -3.1552 -0.7148 C 0 0 0 0 0 0 -2.6491 -2.4057 0.4757 C 0 0 0 0 0 0 -2.6276 -0.9989 0.4250 C 0 0 0 0 0 0 -2.6454 -4.5162 -0.6512 O 0 0 0 0 0 0 -1.0728 3.4414 -0.7442 S 0 0 0 0 0 0 4.5886 8.7738 2.5290 H 0 0 0 0 0 0 3.5377 7.3793 2.7443 H 0 0 0 0 0 0 4.7862 7.3789 1.4751 H 0 0 0 0 0 0 3.0677 5.8198 1.0426 H 0 0 0 0 0 0 0.0318 5.6270 -2.0025 H 0 0 0 0 0 0 -0.0642 8.0903 -2.0779 H 0 0 0 0 0 0 2.0409 10.0584 0.0122 H 0 0 0 0 0 0 2.6406 3.6994 -0.1658 H 0 0 0 0 0 0 -0.1832 0.0212 -0.4638 H 0 0 0 0 0 0 -2.5365 -0.5917 -2.9692 H 0 0 0 0 0 0 -2.5734 -3.0592 -2.8819 H 0 0 0 0 0 0 -2.6897 -2.9111 1.4297 H 0 0 0 0 0 0 -2.6571 -0.4341 1.3456 H 0 0 0 0 0 0 -2.6604 -4.9390 -1.4956 H 0 0 0 0 0 0 1 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 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 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 33 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 38 1 0 0 0 M END > ZINC04464841 > -19.8264 > 0.000116055 > 1 > ZINC04464841-2017 $$$$ ZINC04464867 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -2.2822 -6.6151 0.7697 C 0 0 0 0 0 0 -2.9453 -5.3324 0.5281 N 0 0 0 0 0 0 -4.2877 -5.4087 0.3790 C 0 0 0 0 0 0 -4.8487 -6.1469 -0.6872 C 0 0 0 0 0 0 -6.2465 -6.2411 -0.8289 C 0 0 0 0 0 0 -7.0938 -5.5995 0.0929 C 0 0 0 0 0 0 -6.5436 -4.8635 1.1603 C 0 0 0 0 0 0 -5.1455 -4.7722 1.3035 C 0 0 0 0 0 0 -8.4446 -5.6971 -0.0568 O 0 0 0 0 0 0 -2.1797 -4.1668 0.3713 C 0 0 0 0 0 0 -2.6600 -3.0080 0.0998 N 0 0 0 0 0 0 -1.6458 -2.0699 0.0030 C 0 0 0 0 0 0 -1.8754 -0.9055 -0.3151 O 0 0 0 0 0 0 -0.3032 -2.6003 0.2908 C 0 0 0 0 0 0 0.8654 -1.9209 0.3120 C 0 0 0 0 0 0 1.1125 -0.4743 0.1942 C 0 0 0 0 0 0 0.4134 0.4637 0.9846 C 0 0 0 0 0 0 0.6862 1.8385 0.8643 C 0 0 0 0 0 0 1.6649 2.2789 -0.0430 C 0 0 0 0 0 0 2.3810 1.3631 -0.8369 C 0 0 0 0 0 0 2.0995 -0.0198 -0.7066 C 0 0 0 0 0 0 3.3220 1.8951 -1.6951 O 0 0 0 0 0 0 4.0338 1.0013 -2.5383 C 0 0 0 0 0 0 1.9422 3.6047 -0.1699 O 0 0 0 0 0 0 -0.4101 -4.3291 0.5645 S 0 0 0 0 0 0 -3.0011 -7.4248 0.9052 H 0 0 0 0 0 0 -1.6394 -6.8834 -0.0695 H 0 0 0 0 0 0 -1.6777 -6.5762 1.6766 H 0 0 0 0 0 0 -4.2091 -6.6385 -1.4051 H 0 0 0 0 0 0 -6.6698 -6.8032 -1.6485 H 0 0 0 0 0 0 -7.1805 -4.3634 1.8745 H 0 0 0 0 0 0 -4.7295 -4.2022 2.1214 H 0 0 0 0 0 0 -8.9354 -5.1959 0.5757 H 0 0 0 0 0 0 1.7523 -2.4990 0.5261 H 0 0 0 0 0 0 -0.3369 0.1335 1.6881 H 0 0 0 0 0 0 0.1464 2.5544 1.4664 H 0 0 0 0 0 0 2.6274 -0.7531 -1.2958 H 0 0 0 0 0 0 4.6266 0.2930 -1.9580 H 0 0 0 0 0 0 3.3599 0.4538 -3.1986 H 0 0 0 0 0 0 4.7209 1.5684 -3.1663 H 0 0 0 0 0 0 2.6143 3.7040 -0.8305 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04464867 > 7.51534 > 5.53588e-05 > 1 > ZINC04464867-2018 $$$$ ZINC04465318 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 7.8996 -7.1985 -4.2753 C 0 0 0 0 0 0 6.8681 -6.1489 -3.8363 C 0 0 0 0 0 0 5.4554 -6.7580 -3.8191 C 0 0 0 0 0 0 7.2676 -5.5317 -2.4766 C 0 0 0 0 0 0 6.3781 -4.4448 -2.0590 N 0 0 0 0 0 0 6.4282 -3.1454 -2.5943 C 0 0 0 0 0 0 7.2996 -2.6428 -3.5805 C 0 0 0 0 0 0 7.1604 -1.2916 -3.9617 C 0 0 0 0 0 0 6.1727 -0.4765 -3.3621 C 0 0 0 0 0 0 5.3110 -1.0004 -2.3731 C 0 0 0 0 0 0 5.4529 -2.3538 -1.9959 C 0 0 0 0 0 0 4.7337 -3.1967 -1.0149 C 0 0 0 0 0 0 3.7613 -2.9367 -0.2249 N 0 0 0 0 0 0 3.1755 -1.6768 -0.1802 C 0 0 0 0 0 0 3.6526 -0.7107 0.7493 C 0 0 0 0 0 0 3.0760 0.5794 0.8249 C 0 0 0 0 0 0 2.0118 0.8501 -0.0480 C 0 0 0 0 0 0 1.5336 -0.0878 -0.9380 C 0 0 0 0 0 0 2.0842 -1.3750 -1.0347 C 0 0 0 0 0 0 0.4842 0.5235 -1.6295 N 0 0 0 0 0 0 -0.0719 0.0834 -2.3442 H 0 0 0 0 0 0 0.3216 1.7803 -1.1874 C 0 0 0 0 0 0 -0.5087 2.5846 -1.5875 O 0 0 0 0 0 0 1.2372 1.9976 -0.2303 N 0 0 0 0 0 0 1.3440 2.8560 0.2849 H 0 0 0 0 0 0 5.4130 -4.5467 -1.1209 C 0 0 0 0 0 0 5.1220 -5.5490 -0.4637 O 0 0 0 0 0 0 7.9433 -8.0314 -3.5723 H 0 0 0 0 0 0 7.6550 -7.6067 -5.2566 H 0 0 0 0 0 0 8.8993 -6.7680 -4.3423 H 0 0 0 0 0 0 6.8739 -5.3589 -4.5885 H 0 0 0 0 0 0 4.6913 -6.0030 -3.6340 H 0 0 0 0 0 0 5.2154 -7.2256 -4.7745 H 0 0 0 0 0 0 5.3609 -7.5202 -3.0443 H 0 0 0 0 0 0 8.2860 -5.1445 -2.5229 H 0 0 0 0 0 0 7.2871 -6.3097 -1.7105 H 0 0 0 0 0 0 8.0552 -3.2650 -4.0383 H 0 0 0 0 0 0 7.8131 -0.8765 -4.7167 H 0 0 0 0 0 0 6.0764 0.5574 -3.6624 H 0 0 0 0 0 0 4.5662 -0.3602 -1.9267 H 0 0 0 0 0 0 4.4695 -0.9629 1.4103 H 0 0 0 0 0 0 3.4384 1.3159 1.5267 H 0 0 0 0 0 0 1.6960 -2.1036 -1.7313 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 26 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 M END > ZINC04465318 > 58.5494 > 8.1644e-05 > 1 > ZINC04465318-2019 $$$$ ZINC04465444 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.2248 -3.2828 0.3391 C 0 0 0 0 0 0 -5.9624 -2.4530 0.4471 C 0 0 0 0 0 0 -6.0276 -1.1156 0.8873 C 0 0 0 0 0 0 -4.8529 -0.3444 0.9877 C 0 0 0 0 0 0 -3.6020 -0.8991 0.6470 C 0 0 0 0 0 0 -3.5426 -2.2405 0.2032 C 0 0 0 0 0 0 -4.7154 -3.0128 0.1039 C 0 0 0 0 0 0 -2.4968 -0.1333 0.7578 N 0 0 0 0 0 0 -1.2768 -0.5398 0.4134 N 0 0 0 0 0 0 -0.2649 0.2430 0.5801 C 0 0 0 0 0 0 1.1041 -0.1694 0.2079 C 0 0 0 0 0 0 1.6811 -1.2125 -0.3056 N 0 0 0 0 0 0 0.8969 -2.3136 -0.6480 C 0 0 0 0 0 0 0.6826 -3.3519 0.2838 C 0 0 0 0 0 0 -0.1209 -4.4562 -0.0587 C 0 0 0 0 0 0 -0.7053 -4.5345 -1.3362 C 0 0 0 0 0 0 -0.4776 -3.5118 -2.2778 C 0 0 0 0 0 0 0.3264 -2.4076 -1.9358 C 0 0 0 0 0 0 -1.4915 -5.6019 -1.6526 O 0 0 0 0 0 0 1.9456 0.8850 0.5143 N 0 0 0 0 0 0 1.4279 2.0411 1.0620 C 0 0 0 0 0 0 2.0529 3.0482 1.3792 O 0 0 0 0 0 0 -0.3447 1.8846 1.2605 S 0 0 0 0 0 0 -7.6684 -3.1657 -0.6498 H 0 0 0 0 0 0 -7.0101 -4.3402 0.4966 H 0 0 0 0 0 0 -7.9585 -2.9749 1.0846 H 0 0 0 0 0 0 -6.9779 -0.6749 1.1508 H 0 0 0 0 0 0 -4.9253 0.6775 1.3285 H 0 0 0 0 0 0 -2.5972 -2.6914 -0.0613 H 0 0 0 0 0 0 -4.6462 -4.0363 -0.2350 H 0 0 0 0 0 0 -2.6405 0.7970 1.1274 H 0 0 0 0 0 0 1.1222 -3.3012 1.2689 H 0 0 0 0 0 0 -0.2929 -5.2420 0.6621 H 0 0 0 0 0 0 -0.9167 -3.5589 -3.2628 H 0 0 0 0 0 0 0.4925 -1.6261 -2.6625 H 0 0 0 0 0 0 -1.8296 -5.5720 -2.5337 H 0 0 0 0 0 0 2.9374 0.8416 0.3512 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M END > ZINC04465444 > 7.20089 > 9.23097e-05 > 1 > ZINC04465444-2020 $$$$ ZINC04465475 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -2.9291 7.1414 5.4718 C 0 0 0 0 0 0 -2.2382 6.5819 4.2456 C 0 0 0 0 0 0 -1.0864 7.2045 3.7342 C 0 0 0 0 0 0 -0.4548 6.6695 2.5987 C 0 0 0 0 0 0 -0.9468 5.5166 1.9589 C 0 0 0 0 0 0 -2.1084 4.8800 2.4756 C 0 0 0 0 0 0 -2.7451 5.4271 3.6196 C 0 0 0 0 0 0 -2.5879 3.7208 1.8017 C 0 0 0 0 0 0 -1.8842 3.2668 0.6633 C 0 0 0 0 0 0 -0.7470 3.9681 0.2429 C 0 0 0 0 0 0 -0.2953 5.0648 0.8677 N 0 0 0 0 0 0 0.0537 3.5066 -0.9548 C 0 0 0 0 0 0 -3.8002 2.9526 2.2473 C 0 0 0 0 0 0 -3.9658 2.6090 3.4168 O 0 0 0 0 0 0 -4.6612 2.6899 1.2547 N 0 0 0 0 0 0 -5.8452 2.0397 1.3995 N 0 0 0 0 0 0 -6.5645 1.7749 0.3609 C 0 0 0 0 0 0 -6.1621 1.9503 -1.0533 C 0 0 0 0 0 0 -4.9038 1.4821 -1.5014 C 0 0 0 0 0 0 -4.5144 1.6311 -2.8462 C 0 0 0 0 0 0 -5.3892 2.2427 -3.7630 C 0 0 0 0 0 0 -6.6512 2.6954 -3.3344 C 0 0 0 0 0 0 -7.0465 2.5465 -1.9882 C 0 0 0 0 0 0 -8.2833 2.9917 -1.6073 O 0 0 0 0 0 0 -5.0294 2.3950 -5.0693 O 0 0 0 0 0 0 -2.6302 6.5822 6.3587 H 0 0 0 0 0 0 -2.6748 8.1905 5.6253 H 0 0 0 0 0 0 -4.0125 7.0698 5.3704 H 0 0 0 0 0 0 -0.6834 8.0886 4.2070 H 0 0 0 0 0 0 0.4281 7.1427 2.1996 H 0 0 0 0 0 0 -3.6277 4.9688 4.0408 H 0 0 0 0 0 0 -2.1894 2.3699 0.1441 H 0 0 0 0 0 0 0.7848 2.7584 -0.6487 H 0 0 0 0 0 0 0.5888 4.3404 -1.4108 H 0 0 0 0 0 0 -0.5966 3.0686 -1.7115 H 0 0 0 0 0 0 -4.4475 3.0380 0.3331 H 0 0 0 0 0 0 -7.5705 1.3900 0.5325 H 0 0 0 0 0 0 -4.2360 0.9859 -0.8117 H 0 0 0 0 0 0 -3.5490 1.2644 -3.1634 H 0 0 0 0 0 0 -7.3128 3.1551 -4.0538 H 0 0 0 0 0 0 -8.7839 3.3895 -2.3037 H 0 0 0 0 0 0 -4.1798 2.0437 -5.2889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 M END > ZINC04465475 > -8.43368 > 0.000100192 > 1 > ZINC04465475-2021 $$$$ ZINC04465480 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.2416 9.1204 4.5252 C 0 0 0 0 0 0 0.2386 7.6097 4.4441 C 0 0 0 0 0 0 -0.9433 6.8805 4.6266 C 0 0 0 0 0 0 -0.9020 5.4715 4.5267 C 0 0 0 0 0 0 0.3486 4.8501 4.2492 C 0 0 0 0 0 0 0.5072 3.4444 4.1423 C 0 0 0 0 0 0 1.7610 2.8630 3.8776 C 0 0 0 0 0 0 2.8838 3.7056 3.7173 C 0 0 0 0 0 0 2.7358 5.0992 3.8262 C 0 0 0 0 0 0 1.4857 5.6861 4.0909 C 0 0 0 0 0 0 1.4208 7.0286 4.1940 N 0 0 0 0 0 0 1.8036 1.4900 3.7955 O 0 0 0 0 0 0 3.0454 0.8723 3.4914 C 0 0 0 0 0 0 -2.1805 4.7029 4.7075 C 0 0 0 0 0 0 -2.5422 3.8391 3.9105 O 0 0 0 0 0 0 -2.8672 5.0554 5.8029 N 0 0 0 0 0 0 -4.0353 4.4915 6.2066 N 0 0 0 0 0 0 -4.6505 4.9570 7.2416 C 0 0 0 0 0 0 -4.3132 6.1957 7.9794 C 0 0 0 0 0 0 -4.0677 7.4004 7.2783 C 0 0 0 0 0 0 -3.7589 8.5881 7.9684 C 0 0 0 0 0 0 -3.7034 8.5847 9.3744 C 0 0 0 0 0 0 -3.9641 7.3976 10.0845 C 0 0 0 0 0 0 -4.2762 6.2055 9.3973 C 0 0 0 0 0 0 -4.5313 5.0713 10.1193 O 0 0 0 0 0 0 -3.4062 9.7255 10.0596 O 0 0 0 0 0 0 0.3387 9.4398 5.5625 H 0 0 0 0 0 0 1.0744 9.5396 3.9591 H 0 0 0 0 0 0 -0.6819 9.5317 4.1182 H 0 0 0 0 0 0 -1.8764 7.3964 4.8014 H 0 0 0 0 0 0 -0.3311 2.7736 4.2562 H 0 0 0 0 0 0 3.8662 3.3092 3.5133 H 0 0 0 0 0 0 3.5921 5.7433 3.7067 H 0 0 0 0 0 0 2.9071 -0.2078 3.4450 H 0 0 0 0 0 0 3.7909 1.0760 4.2611 H 0 0 0 0 0 0 3.4259 1.1975 2.5222 H 0 0 0 0 0 0 -2.4734 5.7584 6.4085 H 0 0 0 0 0 0 -5.4988 4.3852 7.6200 H 0 0 0 0 0 0 -4.1354 7.4202 6.2000 H 0 0 0 0 0 0 -3.5766 9.4948 7.4101 H 0 0 0 0 0 0 -3.9250 7.4156 11.1638 H 0 0 0 0 0 0 -4.4609 5.1827 11.0555 H 0 0 0 0 0 0 -3.2732 10.4886 9.5179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 12 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 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04465480 > -10.3321 > 0.00011304 > 1 > ZINC04465480-2022 $$$$ ZINC04465605 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -5.5131 3.3310 1.6637 C 0 0 0 0 0 0 -6.7567 3.9904 1.7960 C 0 0 0 0 0 0 -7.0401 5.0355 0.9042 C 0 0 0 0 0 0 -6.1426 5.4164 -0.0705 C 0 0 0 0 0 0 -4.9025 4.7760 -0.2206 C 0 0 0 0 0 0 -4.5846 3.7100 0.6588 C 0 0 0 0 0 0 -3.3003 2.9921 0.5798 C 0 0 0 0 0 0 -2.6431 2.4935 -0.4909 C 0 0 0 0 0 0 -3.1227 2.4617 -1.8858 C 0 0 0 0 0 0 -4.2648 2.7185 -2.2614 O 0 0 0 0 0 0 -2.1462 2.0600 -2.7031 O 0 0 0 0 0 0 -2.3963 1.9190 -4.1008 C 0 0 0 0 0 0 -1.1265 1.4367 -4.8109 C 0 0 0 0 0 0 -1.1360 1.2925 -6.0317 O 0 0 0 0 0 0 -0.0614 1.2151 -4.0214 N 0 0 0 0 0 0 1.1873 0.7640 -4.3130 C 0 0 0 0 0 0 2.2462 0.7045 -3.4243 C 0 0 0 0 0 0 3.4251 0.1284 -3.9993 C 0 0 0 0 0 0 3.2761 -0.2113 -5.3161 C 0 0 0 0 0 0 1.6749 0.1463 -5.8832 S 0 0 0 0 0 0 2.1596 1.1573 -1.9978 C 0 0 0 0 0 0 1.1065 1.2254 -1.3692 O 0 0 0 0 0 0 3.3000 1.5714 -1.4580 N 0 0 0 0 0 0 -6.6590 6.4478 -0.7858 O 0 0 0 0 0 0 -7.9283 6.6963 -0.2385 C 0 0 0 0 0 0 -8.1500 5.8127 0.8309 O 0 0 0 0 0 0 -5.2745 2.5210 2.3374 H 0 0 0 0 0 0 -7.4679 3.7020 2.5552 H 0 0 0 0 0 0 -4.2175 5.0955 -0.9912 H 0 0 0 0 0 0 -2.7997 2.8880 1.5310 H 0 0 0 0 0 0 -1.6727 2.0493 -0.3187 H 0 0 0 0 0 0 -2.7044 2.8725 -4.5334 H 0 0 0 0 0 0 -3.1952 1.1966 -4.2775 H 0 0 0 0 0 0 -0.2340 1.4117 -3.0414 H 0 0 0 0 0 0 4.3331 -0.0225 -3.4348 H 0 0 0 0 0 0 3.9941 -0.6570 -5.9898 H 0 0 0 0 0 0 4.1423 1.5825 -2.0076 H 0 0 0 0 0 0 3.2779 1.9143 -0.5115 H 0 0 0 0 0 0 -7.9778 7.7252 0.1192 H 0 0 0 0 0 0 -8.6906 6.5422 -1.0032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04465605 > -7.40257 > 0.000192113 > 1 > ZINC04465605-2023 $$$$ ZINC04465794 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -3.0568 3.3842 -1.0522 C 0 0 0 0 0 0 -3.9435 2.6988 -0.2022 C 0 0 0 0 0 0 -3.5067 1.5586 0.4977 C 0 0 0 0 0 0 -2.1792 1.1024 0.3597 C 0 0 0 0 0 0 -1.2717 1.8011 -0.4773 C 0 0 0 0 0 0 -1.7307 2.9330 -1.1924 C 0 0 0 0 0 0 0.1230 1.3307 -0.6375 C 0 0 0 0 0 0 1.1857 2.0625 -0.5977 N 0 0 0 0 0 0 1.0942 3.3658 -0.2282 N 0 0 0 0 0 0 2.1208 4.2275 -0.2101 C 0 0 0 0 0 0 3.2785 3.9350 -0.5044 O 0 0 0 0 0 0 1.7811 5.6095 0.2644 C 0 0 0 0 0 0 0.5563 6.2277 -0.0870 C 0 0 0 0 0 0 0.2690 7.5390 0.3449 C 0 0 0 0 0 0 1.2093 8.2470 1.1192 C 0 0 0 0 0 0 2.4352 7.6404 1.4554 C 0 0 0 0 0 0 2.7204 6.3275 1.0363 C 0 0 0 0 0 0 3.6429 8.5501 2.4213 S 0 0 0 0 0 0 2.9819 9.7252 3.0080 O 0 0 0 0 0 0 4.3860 7.5994 3.2606 O 0 0 0 0 0 0 4.7392 9.1368 1.2225 N 0 0 0 0 0 0 5.7136 8.2437 0.5884 C 0 0 0 0 0 0 5.7029 8.6354 -0.8902 C 0 0 0 0 0 0 5.3093 10.1100 -0.8663 C 0 0 0 0 0 0 4.3285 10.2011 0.3044 C 0 0 0 0 0 0 -1.7900 -0.0113 1.0508 O 0 0 0 0 0 0 -3.3971 4.2489 -1.6045 H 0 0 0 0 0 0 -4.9632 3.0407 -0.0950 H 0 0 0 0 0 0 -4.2036 1.0380 1.1383 H 0 0 0 0 0 0 -1.0664 3.4508 -1.8699 H 0 0 0 0 0 0 0.2564 0.2598 -0.7960 H 0 0 0 0 0 0 0.1872 3.6703 0.0886 H 0 0 0 0 0 0 -0.1661 5.7088 -0.7009 H 0 0 0 0 0 0 -0.6679 8.0064 0.0770 H 0 0 0 0 0 0 1.0025 9.2536 1.4536 H 0 0 0 0 0 0 3.6624 5.8739 1.3111 H 0 0 0 0 0 0 6.6912 8.4180 1.0398 H 0 0 0 0 0 0 5.4619 7.1941 0.7399 H 0 0 0 0 0 0 4.9444 8.0561 -1.4189 H 0 0 0 0 0 0 6.6613 8.4586 -1.3796 H 0 0 0 0 0 0 4.8774 10.4504 -1.8079 H 0 0 0 0 0 0 6.1875 10.7230 -0.6584 H 0 0 0 0 0 0 3.3082 10.0161 -0.0332 H 0 0 0 0 0 0 4.3498 11.1704 0.8047 H 0 0 0 0 0 0 -2.4647 -0.3894 1.5936 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04465794 > 29.4577 > 6.45027e-05 > 1 > ZINC04465794-2024 $$$$ ZINC04465805 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.4315 5.4269 0.8144 C 0 0 0 0 0 0 2.6708 6.8082 0.9542 C 0 0 0 0 0 0 3.7305 7.4159 0.2536 C 0 0 0 0 0 0 4.5541 6.6385 -0.5831 C 0 0 0 0 0 0 4.3150 5.2572 -0.7217 C 0 0 0 0 0 0 3.2447 4.6410 -0.0374 C 0 0 0 0 0 0 3.0071 3.1659 -0.1985 C 0 0 0 0 0 0 3.9376 2.3904 -0.4135 O 0 0 0 0 0 0 1.7187 2.8003 -0.1624 N 0 0 0 0 0 0 1.2611 1.5348 -0.3263 N 0 0 0 0 0 0 -0.0064 1.3010 -0.2927 C 0 0 0 0 0 0 -1.0879 2.2605 -0.1716 C 0 0 0 0 0 0 -2.2487 2.0961 0.5389 C 0 0 0 0 0 0 -3.1278 3.2157 0.4503 C 0 0 0 0 0 0 -2.6517 4.2215 -0.3521 C 0 0 0 0 0 0 -1.0899 3.7943 -1.0158 S 0 0 0 0 0 0 -3.2592 5.4516 -0.6224 N 0 0 0 0 0 0 -4.6746 5.4466 -0.9903 C 0 0 0 0 0 0 -5.2881 6.8572 -0.9029 C 0 0 0 0 0 0 -4.5133 7.7758 -1.6654 O 0 0 0 0 0 0 -3.1879 7.8778 -1.1560 C 0 0 0 0 0 0 -2.4756 6.5152 -1.2533 C 0 0 0 0 0 0 3.9567 8.7288 0.3864 N 0 0 0 0 0 0 1.6252 4.9801 1.3770 H 0 0 0 0 0 0 2.0375 7.3924 1.6058 H 0 0 0 0 0 0 5.3741 7.0886 -1.1234 H 0 0 0 0 0 0 4.9548 4.6650 -1.3614 H 0 0 0 0 0 0 1.0146 3.5096 -0.0343 H 0 0 0 0 0 0 -0.3244 0.2589 -0.3409 H 0 0 0 0 0 0 -2.4920 1.2244 1.1291 H 0 0 0 0 0 0 -4.0691 3.2438 0.9788 H 0 0 0 0 0 0 -4.7690 5.0704 -2.0100 H 0 0 0 0 0 0 -5.2396 4.7685 -0.3505 H 0 0 0 0 0 0 -5.3486 7.1885 0.1351 H 0 0 0 0 0 0 -6.3071 6.8459 -1.2900 H 0 0 0 0 0 0 -3.2094 8.2290 -0.1230 H 0 0 0 0 0 0 -2.6425 8.6260 -1.7315 H 0 0 0 0 0 0 -1.4934 6.5929 -0.7853 H 0 0 0 0 0 0 -2.3135 6.2633 -2.3025 H 0 0 0 0 0 0 4.8049 9.1369 0.0208 H 0 0 0 0 0 0 3.4960 9.2576 1.1123 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 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 11 12 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 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 22 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 M END > ZINC04465805 > 36.1849 > 0.000112074 > 1 > ZINC04465805-2025 $$$$ ZINC04465903 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 0.4778 3.6708 0.0327 C 0 0 0 0 0 0 1.1905 2.4615 0.6023 C 0 0 0 0 0 0 1.8702 1.5576 -0.2383 C 0 0 0 0 0 0 2.5295 0.4468 0.3558 C 0 0 0 0 0 0 2.4588 0.2898 1.7636 C 0 0 0 0 0 0 1.7431 1.2609 2.4969 C 0 0 0 0 0 0 1.1311 2.3205 1.9356 N 0 0 0 0 0 0 3.1550 -0.8753 2.4693 C 0 0 0 0 0 0 2.9986 -0.8925 3.8724 O 0 0 0 0 0 0 3.2879 -0.5260 -0.4674 C 0 0 0 0 0 0 4.2633 -0.2405 -1.2627 N 0 0 0 0 0 0 4.6976 1.0459 -1.3553 N 0 0 0 0 0 0 5.7495 1.4654 -2.0718 C 0 0 0 0 0 0 6.4639 0.7092 -2.7290 O 0 0 0 0 0 0 6.0172 2.9771 -2.0391 C 0 0 2 0 0 0 5.7091 3.3901 -3.0008 H 0 0 0 0 0 0 7.5025 3.3004 -1.7846 C 0 0 0 0 0 0 7.7003 4.7116 -1.8219 O 0 0 0 0 0 0 6.7733 5.4387 -1.1112 C 0 0 0 0 0 0 7.0548 6.7826 -0.7991 C 0 0 0 0 0 0 6.1334 7.5475 -0.0574 C 0 0 0 0 0 0 4.9237 6.9693 0.3743 C 0 0 0 0 0 0 4.6306 5.6293 0.0550 C 0 0 0 0 0 0 5.5432 4.8646 -0.6970 C 0 0 0 0 0 0 5.2212 3.5646 -1.0047 O 0 0 0 0 0 0 1.8669 1.7746 -1.5933 O 0 0 0 0 0 0 1.1828 4.2968 -0.5138 H 0 0 0 0 0 0 -0.3038 3.3524 -0.6565 H 0 0 0 0 0 0 0.0199 4.2727 0.8179 H 0 0 0 0 0 0 1.6571 1.2052 3.5717 H 0 0 0 0 0 0 2.7694 -1.8175 2.0773 H 0 0 0 0 0 0 4.2231 -0.8415 2.2475 H 0 0 0 0 0 0 3.4744 -1.6286 4.2310 H 0 0 0 0 0 0 3.0029 -1.5744 -0.3762 H 0 0 0 0 0 0 4.1730 1.7522 -0.8484 H 0 0 0 0 0 0 7.8276 2.9098 -0.8190 H 0 0 0 0 0 0 8.1357 2.8436 -2.5461 H 0 0 0 0 0 0 7.9862 7.2229 -1.1235 H 0 0 0 0 0 0 6.3578 8.5765 0.1840 H 0 0 0 0 0 0 4.2187 7.5538 0.9477 H 0 0 0 0 0 0 3.7003 5.1878 0.3817 H 0 0 0 0 0 0 2.2934 1.1017 -2.1094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 26 42 1 0 0 0 M END > ZINC04465903 > 15_S_25_13_17_16 > 14.4739 > 9.27126e-05 > 1 > 15_S_25_13_17_16 > 15_S_25_13_17_16 > ZINC04465903-2026 $$$$ ZINC04465966 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 0.6360 -0.3718 0.6780 C 0 0 0 0 0 0 0.0166 0.1959 1.9697 C 0 0 1 0 0 0 -1.5024 0.0154 2.0135 C 0 0 0 0 0 0 -2.2794 0.4038 1.1379 O 0 0 0 0 0 0 -1.8157 -0.6137 3.1538 N 0 0 0 0 0 0 -0.7137 -1.0047 3.8149 C 0 0 0 0 0 0 -0.6825 -1.5774 4.9039 O 0 0 0 0 0 0 0.3580 -0.6428 3.1075 N 0 0 0 0 0 0 -3.0962 -0.8332 3.5947 N 0 0 0 0 0 0 -3.6612 0.0237 4.3815 C 0 0 0 0 0 0 -3.0275 1.2714 4.8458 C 0 0 0 0 0 0 -3.2103 2.4442 4.0836 C 0 0 0 0 0 0 -2.6228 3.6648 4.4689 C 0 0 0 0 0 0 -1.8475 3.7055 5.6530 C 0 0 0 0 0 0 -1.6590 2.5402 6.4190 C 0 0 0 0 0 0 -2.2319 1.3200 6.0171 C 0 0 0 0 0 0 -1.9735 0.2088 6.7710 O 0 0 0 0 0 0 -2.8489 4.7505 3.6524 O 0 0 0 0 0 0 -2.2572 5.9908 4.0104 C 0 0 0 0 0 0 0.3587 1.6811 2.1895 C 0 0 0 0 0 0 0.0198 2.6357 1.2033 C 0 0 0 0 0 0 0.2998 4.0029 1.3884 C 0 0 0 0 0 0 0.9353 4.4509 2.5708 C 0 0 0 0 0 0 1.2782 3.5027 3.5523 C 0 0 0 0 0 0 0.9974 2.1354 3.3692 C 0 0 0 0 0 0 1.2421 5.7672 2.8379 O 0 0 0 0 0 0 0.9261 6.7392 1.8520 C 0 0 0 0 0 0 0.3774 -1.4221 0.5373 H 0 0 0 0 0 0 1.7231 -0.2952 0.6964 H 0 0 0 0 0 0 0.2838 0.1638 -0.2042 H 0 0 0 0 0 0 1.3023 -0.8037 3.4165 H 0 0 0 0 0 0 -4.6750 -0.1788 4.7275 H 0 0 0 0 0 0 -3.7989 2.4102 3.1776 H 0 0 0 0 0 0 -1.3784 4.6160 5.9922 H 0 0 0 0 0 0 -1.0563 2.5795 7.3146 H 0 0 0 0 0 0 -1.8266 -0.5846 6.2627 H 0 0 0 0 0 0 -2.6428 6.3532 4.9642 H 0 0 0 0 0 0 -1.1711 5.9164 4.0668 H 0 0 0 0 0 0 -2.4963 6.7362 3.2521 H 0 0 0 0 0 0 -0.4819 2.3259 0.2974 H 0 0 0 0 0 0 0.0079 4.6883 0.6079 H 0 0 0 0 0 0 1.7601 3.8322 4.4611 H 0 0 0 0 0 0 1.2747 1.4541 4.1592 H 0 0 0 0 0 0 1.4515 6.5433 0.9163 H 0 0 0 0 0 0 -0.1473 6.7805 1.6624 H 0 0 0 0 0 0 1.2361 7.7229 2.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 20 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 M END > ZINC04465966 > 2_R_8_3_20_1 > 35.642 > 9.61779e-05 > 1 > 2_R_8_3_20_1 > 2_R_8_3_20_1 > ZINC04465966-2027 $$$$ ZINC04466204 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 2.2872 0.2701 -8.0780 C 0 0 0 0 0 0 3.2594 0.7161 -7.0053 C 0 0 0 0 0 0 4.5849 1.0517 -7.3453 C 0 0 0 0 0 0 5.4856 1.4578 -6.3435 C 0 0 0 0 0 0 5.0640 1.5324 -5.0022 C 0 0 0 0 0 0 3.7362 1.2092 -4.6496 C 0 0 0 0 0 0 2.8387 0.7891 -5.6612 C 0 0 0 0 0 0 3.3899 1.2859 -3.2730 N 0 0 0 0 0 0 2.1759 1.3984 -2.7080 C 0 0 0 0 0 0 1.1190 1.4780 -3.3337 O 0 0 0 0 0 0 2.1614 1.4385 -1.1771 C 0 0 0 0 0 0 0.9218 2.0421 -0.6849 N 0 0 0 0 0 0 0.7865 3.3522 -0.4321 C 0 0 0 0 0 0 1.6407 4.2116 -0.6458 O 0 0 0 0 0 0 -0.5409 3.4689 0.1393 C 0 0 0 0 0 0 -1.2142 4.5749 0.5275 C 0 0 0 0 0 0 -0.7602 5.9754 0.5890 C 0 0 0 0 0 0 -1.6341 6.9886 0.1132 C 0 0 0 0 0 0 -1.2622 8.3520 0.1499 C 0 0 0 0 0 0 -0.0023 8.6716 0.6768 C 0 0 0 0 0 0 0.8513 7.6969 1.1476 C 0 0 0 0 0 0 0.5040 6.3371 1.1205 C 0 0 0 0 0 0 1.9911 8.2739 1.6059 O 0 0 0 0 0 0 1.8354 9.6533 1.3922 C 0 0 0 0 0 0 0.5745 9.8912 0.8206 O 0 0 0 0 0 0 -1.0412 2.1892 0.1902 N 0 0 0 0 0 0 -0.1400 1.3311 -0.2759 C 0 0 0 0 0 0 -0.2655 0.1104 -0.2909 O 0 0 0 0 0 0 2.2794 -0.8176 -8.1500 H 0 0 0 0 0 0 1.2759 0.6063 -7.8463 H 0 0 0 0 0 0 2.5616 0.6784 -9.0510 H 0 0 0 0 0 0 4.9160 0.9965 -8.3726 H 0 0 0 0 0 0 6.5021 1.7133 -6.6050 H 0 0 0 0 0 0 5.7711 1.8484 -4.2494 H 0 0 0 0 0 0 1.8228 0.5109 -5.4229 H 0 0 0 0 0 0 4.1664 1.3199 -2.6337 H 0 0 0 0 0 0 3.0240 1.9977 -0.8110 H 0 0 0 0 0 0 2.2705 0.4197 -0.8018 H 0 0 0 0 0 0 -2.2118 4.4268 0.9135 H 0 0 0 0 0 0 -2.5992 6.7213 -0.2922 H 0 0 0 0 0 0 -1.9218 9.1249 -0.2154 H 0 0 0 0 0 0 1.1935 5.5999 1.5031 H 0 0 0 0 0 0 2.6150 10.0074 0.7166 H 0 0 0 0 0 0 1.9132 10.1826 2.3425 H 0 0 0 0 0 0 -1.9443 1.9429 0.5594 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 M END > ZINC04466204 > -10.6863 > 0.000110244 > 1 > ZINC04466204-2028 $$$$ ZINC04467850 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 5.1534 8.5699 -0.8788 C 0 0 0 0 0 0 5.8947 7.8685 0.2741 C 0 0 0 0 0 0 7.3833 8.0466 0.1469 C 0 0 0 0 0 0 8.1129 9.2477 0.0775 C 0 0 0 0 0 0 9.5188 9.1676 -0.0261 C 0 0 0 0 0 0 10.1639 7.9082 -0.0557 C 0 0 0 0 0 0 9.4126 6.7136 0.0191 C 0 0 0 0 0 0 8.0100 6.8081 0.1193 C 0 0 0 0 0 0 7.0984 5.8232 0.2134 N 0 0 0 0 0 0 5.7920 6.3410 0.1801 C 0 0 0 0 0 0 4.5977 5.7140 0.0542 C 0 0 0 0 0 0 4.4191 4.3061 -0.1939 C 0 0 0 0 0 0 3.2735 3.7285 -0.1395 N 0 0 0 0 0 0 3.2387 2.4284 -0.4120 N 0 0 0 0 0 0 2.0904 1.6596 -0.3898 C 0 0 0 0 0 0 2.3940 0.2074 -0.7525 C 0 0 0 0 0 0 3.5440 -0.1554 -1.0173 O 0 0 0 0 0 0 1.3369 -0.6217 -0.7591 N 0 0 0 0 0 0 1.4974 -1.5849 -0.9935 H 0 0 0 0 0 0 0.0728 -0.2635 -0.4750 C 0 0 0 0 0 0 -0.8554 -1.0606 -0.4954 O 0 0 0 0 0 0 -0.0937 1.0438 -0.1649 N 0 0 0 0 0 0 -1.0314 1.3516 0.0549 H 0 0 0 0 0 0 0.8747 2.0428 -0.1076 N 0 0 0 0 0 0 7.4946 4.4832 0.6351 C 0 0 0 0 0 0 5.4074 8.3664 1.6442 C 0 0 0 0 0 0 4.0753 8.4266 -0.8126 H 0 0 0 0 0 0 5.3383 9.6439 -0.8736 H 0 0 0 0 0 0 5.4800 8.1837 -1.8449 H 0 0 0 0 0 0 7.6097 10.2027 0.1053 H 0 0 0 0 0 0 10.1047 10.0738 -0.0823 H 0 0 0 0 0 0 11.2398 7.8594 -0.1365 H 0 0 0 0 0 0 9.9106 5.7569 -0.0100 H 0 0 0 0 0 0 3.6970 6.3097 0.0681 H 0 0 0 0 0 0 5.3220 3.7630 -0.4667 H 0 0 0 0 0 0 4.0795 1.9200 -0.6659 H 0 0 0 0 0 0 7.6269 3.8319 -0.2290 H 0 0 0 0 0 0 8.4320 4.5010 1.1916 H 0 0 0 0 0 0 6.7519 4.0471 1.3028 H 0 0 0 0 0 0 5.9238 7.8507 2.4547 H 0 0 0 0 0 0 5.5860 9.4348 1.7650 H 0 0 0 0 0 0 4.3390 8.1916 1.7713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 25 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04467850 > 13.6417 > 7.6061e-05 > 1 > ZINC04467850-2029 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.9248 -7.6512 -0.2531 C 0 0 0 0 0 0 5.3051 -7.2350 -0.7931 C 0 0 0 0 0 0 6.4061 -7.8280 0.0427 C 0 0 0 0 0 0 6.6645 -9.1875 0.2977 C 0 0 0 0 0 0 7.7630 -9.5136 1.1221 C 0 0 0 0 0 0 8.5727 -8.4915 1.6715 C 0 0 0 0 0 0 8.2973 -7.1322 1.4014 C 0 0 0 0 0 0 7.1997 -6.8195 0.5733 C 0 0 0 0 0 0 6.7472 -5.6168 0.1740 N 0 0 0 0 0 0 5.5699 -5.7383 -0.5855 C 0 0 0 0 0 0 4.7385 -4.7960 -1.0956 C 0 0 0 0 0 0 4.8141 -3.3353 -0.9317 C 0 0 0 0 0 0 5.0174 -2.7789 0.1478 O 0 0 0 0 0 0 4.5267 -2.5025 -2.1791 C 0 0 0 0 0 0 5.0740 -0.7766 -2.0223 S 0 0 0 0 0 0 4.5776 -0.1522 -3.6440 C 0 0 0 0 0 0 4.8952 1.2012 -3.7631 N 0 0 0 0 0 0 5.3358 1.6726 -2.9907 H 0 0 0 0 0 0 4.6460 1.9389 -4.8634 C 0 0 0 0 0 0 4.9511 3.1279 -4.9066 O 0 0 0 0 0 0 4.0018 1.2071 -5.9548 C 0 0 0 0 0 0 3.7110 -0.1043 -5.7965 C 0 0 0 0 0 0 4.0060 -0.7910 -4.6197 N 0 0 0 0 0 0 3.1080 -0.9061 -6.7404 N 0 0 0 0 0 0 7.4839 -4.3879 0.4555 C 0 0 0 0 0 0 5.4771 -7.6308 -2.2696 C 0 0 0 0 0 0 3.1127 -7.2073 -0.8282 H 0 0 0 0 0 0 3.7950 -8.7328 -0.2889 H 0 0 0 0 0 0 3.8029 -7.3405 0.7855 H 0 0 0 0 0 0 6.0384 -9.9590 -0.1251 H 0 0 0 0 0 0 7.9845 -10.5492 1.3369 H 0 0 0 0 0 0 9.4079 -8.7518 2.3050 H 0 0 0 0 0 0 8.9172 -6.3625 1.8339 H 0 0 0 0 0 0 3.8972 -5.1378 -1.6780 H 0 0 0 0 0 0 3.4554 -2.5183 -2.3783 H 0 0 0 0 0 0 5.0254 -2.9552 -3.0362 H 0 0 0 0 0 0 3.7688 1.7288 -6.8710 H 0 0 0 0 0 0 2.8235 -0.5623 -7.6467 H 0 0 0 0 0 0 2.9138 -1.8792 -6.5545 H 0 0 0 0 0 0 7.0591 -3.8807 1.3225 H 0 0 0 0 0 0 8.5373 -4.5765 0.6569 H 0 0 0 0 0 0 7.4553 -3.7084 -0.3951 H 0 0 0 0 0 0 6.4501 -7.3151 -2.6484 H 0 0 0 0 0 0 5.4092 -8.7110 -2.3998 H 0 0 0 0 0 0 4.7132 -7.1751 -2.8991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > -5.899 > 0.000140603 > 1 > ZINC04467883-2030 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.7108 -7.6650 0.9969 C 0 0 0 0 0 0 4.8229 -7.1071 -0.4312 C 0 0 0 0 0 0 6.2643 -7.0611 -0.8648 C 0 0 0 0 0 0 7.1319 -8.1371 -1.1276 C 0 0 0 0 0 0 8.4632 -7.8431 -1.4970 C 0 0 0 0 0 0 8.9019 -6.5004 -1.5910 C 0 0 0 0 0 0 8.0159 -5.4339 -1.3185 C 0 0 0 0 0 0 6.6896 -5.7431 -0.9601 C 0 0 0 0 0 0 5.6851 -4.9082 -0.6483 N 0 0 0 0 0 0 4.4841 -5.6115 -0.4622 C 0 0 0 0 0 0 3.2129 -5.1551 -0.3541 C 0 0 0 0 0 0 2.7464 -3.7751 -0.5597 C 0 0 0 0 0 0 1.8968 -3.2679 0.1699 O 0 0 0 0 0 0 3.2552 -2.9995 -1.7771 C 0 0 0 0 0 0 3.6124 -1.2610 -1.3720 S 0 0 0 0 0 0 4.7874 -0.7344 -2.6637 C 0 0 0 0 0 0 5.4935 0.3521 -2.5915 N 0 0 0 0 0 0 4.2305 -2.4057 -3.8042 H 0 0 0 0 0 0 6.3843 0.6780 -3.6218 C 0 0 0 0 0 0 7.0651 1.7010 -3.5887 O 0 0 0 0 0 0 6.4808 -0.2579 -4.7489 C 0 0 0 0 0 0 5.7243 -1.3750 -4.7847 C 0 0 0 0 0 0 4.8529 -1.6198 -3.7368 N 0 0 0 0 0 0 5.8430 -2.2331 -5.8611 N 0 0 0 0 0 0 5.9823 -3.5665 -0.1516 C 0 0 0 0 0 0 3.9707 -7.9192 -1.4240 C 0 0 0 0 0 0 3.6793 -7.6537 1.3490 H 0 0 0 0 0 0 5.0681 -8.6935 1.0504 H 0 0 0 0 0 0 5.3033 -7.0742 1.6968 H 0 0 0 0 0 0 6.7909 -9.1581 -1.0421 H 0 0 0 0 0 0 9.1527 -8.6492 -1.7035 H 0 0 0 0 0 0 9.9234 -6.2883 -1.8707 H 0 0 0 0 0 0 8.3517 -4.4103 -1.3914 H 0 0 0 0 0 0 2.4258 -5.8712 -0.1753 H 0 0 0 0 0 0 2.4982 -3.0359 -2.5595 H 0 0 0 0 0 0 4.1483 -3.4889 -2.1598 H 0 0 0 0 0 0 7.1721 -0.0263 -5.5459 H 0 0 0 0 0 0 6.4972 -2.0419 -6.6089 H 0 0 0 0 0 0 5.3729 -3.1237 -5.9319 H 0 0 0 0 0 0 5.1928 -3.1820 0.4933 H 0 0 0 0 0 0 6.8948 -3.5723 0.4461 H 0 0 0 0 0 0 6.1328 -2.8716 -0.9779 H 0 0 0 0 0 0 4.0313 -7.4991 -2.4285 H 0 0 0 0 0 0 4.3100 -8.9536 -1.4806 H 0 0 0 0 0 0 2.9204 -7.9411 -1.1344 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > 27.5263 > 7.65894e-05 > 1 > ZINC04467883-2031 $$$$ ZINC04467883 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.2664 -7.8255 -0.9879 C 0 0 0 0 0 0 5.6338 -7.1225 -1.0690 C 0 0 0 0 0 0 6.5778 -7.6661 -0.0311 C 0 0 0 0 0 0 7.0090 -8.9945 0.1403 C 0 0 0 0 0 0 7.9098 -9.2718 1.1915 C 0 0 0 0 0 0 8.3585 -8.2334 2.0418 C 0 0 0 0 0 0 7.9153 -6.9053 1.8507 C 0 0 0 0 0 0 7.0175 -6.6417 0.7966 C 0 0 0 0 0 0 6.4683 -5.4740 0.4183 N 0 0 0 0 0 0 5.5495 -5.6552 -0.6299 C 0 0 0 0 0 0 4.6968 -4.7853 -1.2264 C 0 0 0 0 0 0 4.4383 -3.3754 -0.8810 C 0 0 0 0 0 0 4.3649 -2.9442 0.2691 O 0 0 0 0 0 0 4.1405 -2.4252 -2.0294 C 0 0 0 0 0 0 5.5827 -2.2531 -3.1182 S 0 0 0 0 0 0 4.9803 -1.0553 -4.2837 C 0 0 0 0 0 0 5.8847 -0.5793 -5.1250 N 0 0 0 0 0 0 5.9934 1.4565 -7.4932 H 0 0 0 0 0 0 5.4582 0.3181 -6.0185 C 0 0 0 0 0 0 6.3635 0.8287 -6.8975 O 0 0 0 0 0 0 4.1196 0.7329 -6.0643 C 0 0 0 0 0 0 3.2673 0.1494 -5.1226 C 0 0 0 0 0 0 3.6875 -0.7465 -4.2306 N 0 0 0 0 0 0 1.9729 0.4628 -5.0693 N 0 0 0 0 0 0 6.9370 -4.1991 0.9524 C 0 0 0 0 0 0 6.2497 -7.2444 -2.4732 C 0 0 0 0 0 0 3.5604 -7.4252 -1.7148 H 0 0 0 0 0 0 4.3589 -8.8945 -1.1795 H 0 0 0 0 0 0 3.8255 -7.7063 0.0028 H 0 0 0 0 0 0 6.6603 -9.7784 -0.5152 H 0 0 0 0 0 0 8.2572 -10.2830 1.3478 H 0 0 0 0 0 0 9.0450 -8.4570 2.8450 H 0 0 0 0 0 0 8.2568 -6.1216 2.5089 H 0 0 0 0 0 0 4.1067 -5.1560 -2.0494 H 0 0 0 0 0 0 3.8706 -1.4466 -1.6321 H 0 0 0 0 0 0 3.2894 -2.7948 -2.6005 H 0 0 0 0 0 0 3.7626 1.4553 -6.7811 H 0 0 0 0 0 0 1.5575 1.1706 -5.6529 H 0 0 0 0 0 0 1.3953 0.0589 -4.3478 H 0 0 0 0 0 0 6.2822 -3.8587 1.7549 H 0 0 0 0 0 0 7.9498 -4.2697 1.3470 H 0 0 0 0 0 0 6.9650 -3.4355 0.1757 H 0 0 0 0 0 0 7.2079 -6.7257 -2.5256 H 0 0 0 0 0 0 6.4246 -8.2865 -2.7406 H 0 0 0 0 0 0 5.6003 -6.8122 -3.2342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 23 2 0 0 0 16 17 1 0 0 0 17 19 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04467883 > -127.125 > 0.000115674 > 1 > ZINC04467883-2032 $$$$ ZINC04468422 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 10.6774 -1.6386 2.2340 C 0 0 0 0 0 0 10.2922 -0.7047 1.0993 C 0 0 0 0 0 0 11.2936 -0.2992 0.1930 C 0 0 0 0 0 0 10.9806 0.5548 -0.8778 C 0 0 0 0 0 0 9.6613 1.0042 -1.0530 C 0 0 0 0 0 0 8.6461 0.6132 -0.1535 C 0 0 0 0 0 0 8.9603 -0.2406 0.9365 C 0 0 0 0 0 0 7.8699 -0.6544 1.9212 C 0 0 0 0 0 0 7.3756 1.0186 -0.3475 N 0 0 0 0 0 0 6.7500 2.1957 -0.7009 C 0 0 0 0 0 0 5.2280 2.1151 -0.5349 C 0 0 0 0 0 0 4.4508 1.1250 -0.1886 N 0 0 0 0 0 0 5.0161 -0.1705 0.0440 N 0 0 0 0 0 0 4.3347 -1.1653 -0.3804 C 0 0 0 0 0 0 3.1145 -1.2004 -1.1866 C 0 0 0 0 0 0 2.0343 -2.0278 -1.0085 C 0 0 0 0 0 0 1.0198 -1.8509 -1.9964 C 0 0 0 0 0 0 1.3467 -0.9029 -2.9303 C 0 0 0 0 0 0 2.9150 -0.2098 -2.6168 S 0 0 0 0 0 0 4.6165 3.3282 -0.8128 N 0 0 0 0 0 0 3.6203 3.4229 -0.7374 H 0 0 0 0 0 0 5.2830 4.4673 -1.2463 C 0 0 0 0 0 0 6.6744 4.4169 -1.3920 C 0 0 0 0 0 0 7.4060 3.2572 -1.1003 N 0 0 0 0 0 0 7.1225 5.5701 -1.8131 N 0 0 0 0 0 0 5.9595 6.3643 -1.9329 O 0 0 0 0 0 0 4.8060 5.6375 -1.5670 N 0 0 0 0 0 0 10.6273 -1.1163 3.1896 H 0 0 0 0 0 0 10.0102 -2.5001 2.2684 H 0 0 0 0 0 0 11.6936 -2.0145 2.1124 H 0 0 0 0 0 0 12.3114 -0.6416 0.3126 H 0 0 0 0 0 0 11.7506 0.8626 -1.5697 H 0 0 0 0 0 0 9.4339 1.6504 -1.8885 H 0 0 0 0 0 0 7.3270 -1.5182 1.5380 H 0 0 0 0 0 0 8.2694 -0.9096 2.9011 H 0 0 0 0 0 0 7.1572 0.1533 2.0897 H 0 0 0 0 0 0 6.6775 0.3525 -0.0102 H 0 0 0 0 0 0 4.6978 -2.1608 -0.1119 H 0 0 0 0 0 0 1.9352 -2.7442 -0.2060 H 0 0 0 0 0 0 0.1013 -2.4208 -1.9884 H 0 0 0 0 0 0 0.7719 -0.5714 -3.7837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 24 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M END > ZINC04468422 > 13.7658 > 0.000134382 > 1 > ZINC04468422-2033 $$$$ ZINC04468440 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.7211 0.2705 -2.0552 C 0 0 0 0 0 0 -0.3075 0.5174 -1.1098 O 0 0 0 0 0 0 -0.1711 1.5915 -0.2541 C 0 0 0 0 0 0 0.9697 2.4302 -0.2142 C 0 0 0 0 0 0 1.0394 3.5138 0.6849 C 0 0 0 0 0 0 -0.0325 3.7515 1.5719 C 0 0 0 0 0 0 -1.1858 2.9328 1.5431 C 0 0 0 0 0 0 -1.2364 1.8600 0.6325 C 0 0 0 0 0 0 -2.3557 1.0828 0.6331 O 0 0 0 0 0 0 -2.2854 3.1048 2.3600 O 0 0 0 0 0 0 -2.3277 4.2633 3.1808 C 0 0 0 0 0 0 2.2587 4.3420 0.7163 C 0 0 0 0 0 0 2.4051 5.6959 0.6278 C 0 0 0 0 0 0 3.7408 6.2711 0.8195 C 0 0 0 0 0 0 4.7808 5.5665 1.1278 N 0 0 0 0 0 0 3.8162 7.6712 0.6731 N 0 0 0 0 0 0 4.9530 8.4470 0.6738 C 0 0 0 0 0 0 6.3016 8.0367 0.5024 C 0 0 0 0 0 0 7.3451 8.9884 0.5271 C 0 0 0 0 0 0 7.0637 10.3602 0.6994 C 0 0 0 0 0 0 5.7296 10.7900 0.8310 C 0 0 0 0 0 0 4.7133 9.8200 0.8079 C 0 0 0 0 0 0 3.0338 10.1766 0.8435 S 0 0 0 0 0 0 2.6307 8.4309 0.6204 C 0 0 0 0 0 0 1.4373 7.9597 0.4525 N 0 0 0 0 0 0 1.2602 6.5868 0.3019 C 0 0 0 0 0 0 0.1713 6.1697 -0.0877 O 0 0 0 0 0 0 1.6648 0.0315 -1.5636 H 0 0 0 0 0 0 0.4442 -0.5858 -2.6701 H 0 0 0 0 0 0 0.8634 1.1223 -2.7217 H 0 0 0 0 0 0 1.8061 2.2600 -0.8737 H 0 0 0 0 0 0 0.0483 4.5749 2.2644 H 0 0 0 0 0 0 -2.9533 1.4283 1.2803 H 0 0 0 0 0 0 -3.2820 4.2983 3.7061 H 0 0 0 0 0 0 -1.5383 4.2466 3.9333 H 0 0 0 0 0 0 -2.2438 5.1762 2.5889 H 0 0 0 0 0 0 3.1237 3.7340 0.9266 H 0 0 0 0 0 0 4.5450 4.5893 1.2114 H 0 0 0 0 0 0 6.5674 7.0030 0.3477 H 0 0 0 0 0 0 8.3682 8.6610 0.4072 H 0 0 0 0 0 0 7.8688 11.0812 0.7116 H 0 0 0 0 0 0 5.4907 11.8388 0.9312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 M END > ZINC04468440 > 59.5303 > 5.53346e-05 > 1 > ZINC04468440-2034 $$$$ ZINC04468463 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 7.0425 -2.2710 -0.9562 C 0 0 0 0 0 0 6.5726 -0.8350 -1.1100 C 0 0 0 0 0 0 5.1972 -0.5411 -0.9507 C 0 0 0 0 0 0 4.7161 0.7845 -1.1062 C 0 0 0 0 0 0 5.6629 1.7815 -1.3596 C 0 0 0 0 0 0 7.0346 1.5293 -1.5183 C 0 0 0 0 0 0 7.4950 0.2015 -1.4033 C 0 0 0 0 0 0 8.9748 -0.0915 -1.5757 C 0 0 0 0 0 0 4.9612 3.3491 -1.3535 S 0 0 0 0 0 0 3.3467 2.6531 -0.9435 C 0 0 0 0 0 0 2.2862 3.3440 -0.6739 N 0 0 0 0 0 0 1.0957 2.6815 -0.3847 C 0 0 0 0 0 0 0.1643 3.3221 0.0988 O 0 0 0 0 0 0 1.0168 1.2272 -0.6836 C 0 0 0 0 0 0 -0.1659 0.5483 -0.6389 C 0 0 0 0 0 0 -1.5423 1.0469 -0.4690 C 0 0 0 0 0 0 -2.0798 2.0418 -1.3188 C 0 0 0 0 0 0 -3.4066 2.4881 -1.1529 C 0 0 0 0 0 0 -4.2086 1.9261 -0.1417 C 0 0 0 0 0 0 -3.6849 0.9246 0.6902 C 0 0 0 0 0 0 -2.3605 0.4796 0.5311 C 0 0 0 0 0 0 -4.5049 0.4093 1.6427 O 0 0 0 0 0 0 -5.5000 2.3257 0.0568 O 0 0 0 0 0 0 2.2419 0.4823 -0.9933 C 0 0 0 0 0 0 2.2523 -0.7773 -1.2879 N 0 0 0 0 0 0 3.4263 1.2468 -0.9794 N 0 0 0 0 0 0 7.7607 -2.3535 -0.1402 H 0 0 0 0 0 0 6.2118 -2.9429 -0.7380 H 0 0 0 0 0 0 7.5175 -2.6183 -1.8739 H 0 0 0 0 0 0 4.5280 -1.3502 -0.7056 H 0 0 0 0 0 0 7.7168 2.3449 -1.7085 H 0 0 0 0 0 0 9.3883 -0.5226 -0.6637 H 0 0 0 0 0 0 9.1328 -0.7940 -2.3944 H 0 0 0 0 0 0 9.5375 0.8148 -1.8014 H 0 0 0 0 0 0 -0.1699 -0.5121 -0.8325 H 0 0 0 0 0 0 -1.4690 2.4741 -2.0983 H 0 0 0 0 0 0 -3.7928 3.2568 -1.8052 H 0 0 0 0 0 0 -1.9769 -0.2908 1.1838 H 0 0 0 0 0 0 -5.3254 0.8795 1.5455 H 0 0 0 0 0 0 -5.7604 3.0281 -0.5195 H 0 0 0 0 0 0 1.3195 -1.1605 -1.2658 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 41 1 0 0 0 M END > ZINC04468463 > 38.3399 > 5.45655e-05 > 1 > ZINC04468463-2035 $$$$ ZINC04468620 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 10.3159 -2.4329 -2.2082 C 0 0 0 0 0 0 8.8390 -2.2125 -1.8769 C 0 0 0 0 0 0 8.5425 -0.8348 -2.0542 O 0 0 0 0 0 0 7.2528 -0.4078 -1.8266 C 0 0 0 0 0 0 6.1942 -1.2492 -1.3944 C 0 0 0 0 0 0 4.8967 -0.7340 -1.1804 C 0 0 0 0 0 0 4.6185 0.6365 -1.4183 C 0 0 0 0 0 0 5.6903 1.4451 -1.8091 C 0 0 0 0 0 0 6.9911 0.9619 -2.0242 C 0 0 0 0 0 0 5.2434 3.1013 -1.8993 S 0 0 0 0 0 0 3.5710 2.7083 -1.3438 C 0 0 0 0 0 0 2.6512 3.5795 -1.0804 N 0 0 0 0 0 0 1.3940 3.1423 -0.6701 C 0 0 0 0 0 0 0.6068 3.9616 -0.2005 O 0 0 0 0 0 0 1.0715 1.6994 -0.8281 C 0 0 0 0 0 0 -0.1959 1.2241 -0.6568 C 0 0 0 0 0 0 -1.4640 1.9481 -0.4584 C 0 0 0 0 0 0 -1.8998 2.9413 -1.3666 C 0 0 0 0 0 0 -3.1274 3.6056 -1.1701 C 0 0 0 0 0 0 -3.9343 3.2651 -0.0680 C 0 0 0 0 0 0 -3.5144 2.2661 0.8237 C 0 0 0 0 0 0 -2.2884 1.6041 0.6340 C 0 0 0 0 0 0 -4.3358 1.9695 1.8641 O 0 0 0 0 0 0 -5.1320 3.8805 0.1635 O 0 0 0 0 0 0 2.1428 0.7454 -1.1341 C 0 0 0 0 0 0 1.9402 -0.5203 -1.3079 N 0 0 0 0 0 0 3.4287 1.3091 -1.2586 N 0 0 0 0 0 0 10.5314 -2.1468 -3.2378 H 0 0 0 0 0 0 10.9549 -1.8387 -1.5548 H 0 0 0 0 0 0 10.5920 -3.4802 -2.0860 H 0 0 0 0 0 0 8.6457 -2.5144 -0.8464 H 0 0 0 0 0 0 8.2202 -2.8240 -2.5357 H 0 0 0 0 0 0 6.3508 -2.3014 -1.2117 H 0 0 0 0 0 0 4.1378 -1.4159 -0.8314 H 0 0 0 0 0 0 7.7838 1.6322 -2.3220 H 0 0 0 0 0 0 -0.3768 0.1656 -0.7514 H 0 0 0 0 0 0 -1.2853 3.2041 -2.2157 H 0 0 0 0 0 0 -3.4351 4.3687 -1.8690 H 0 0 0 0 0 0 -1.9838 0.8398 1.3337 H 0 0 0 0 0 0 -5.0792 2.5544 1.7691 H 0 0 0 0 0 0 -5.3209 4.5648 -0.4605 H 0 0 0 0 0 0 0.9632 -0.7474 -1.1976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 27 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 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 42 1 0 0 0 M END > ZINC04468620 > 37.6006 > 0.000120819 > 1 > ZINC04468620-2036 $$$$ ZINC04469667 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4166 1.0661 -2.3280 C 0 0 0 0 0 0 0.1236 0.5239 -2.5542 O 0 0 0 0 0 0 0.0118 -0.8420 -2.7164 C 0 0 0 0 0 0 1.0990 -1.7502 -2.6727 C 0 0 0 0 0 0 0.8933 -3.1392 -2.8343 C 0 0 0 0 0 0 -0.4188 -3.6101 -3.0763 C 0 0 0 0 0 0 -1.5054 -2.7182 -3.1206 C 0 0 0 0 0 0 -1.2850 -1.3435 -2.9360 C 0 0 0 0 0 0 -2.3260 -0.4685 -2.9680 O 0 0 0 0 0 0 2.0699 -4.0513 -2.7683 C 0 0 0 0 0 0 2.1882 -5.1960 -2.2144 N 0 0 0 0 0 0 1.0507 -5.6573 -1.4895 N 0 0 0 0 0 0 1.3735 -6.2860 -0.4043 C 0 0 0 0 0 0 0.3809 -6.7697 0.4683 N 0 0 0 0 0 0 0.8308 -7.4657 1.5399 C 0 0 0 0 0 0 0.1219 -7.9575 2.4195 O 0 0 0 0 0 0 2.3379 -7.6243 1.6320 C 0 0 0 0 0 0 3.0117 -6.7071 0.2594 S 0 0 0 0 0 0 -1.0175 -6.4751 0.3053 C 0 0 0 0 0 0 -1.4596 -5.1414 0.1192 C 0 0 0 0 0 0 -2.8248 -4.8546 -0.0686 C 0 0 0 0 0 0 -3.7693 -5.8982 -0.0638 C 0 0 0 0 0 0 -3.3462 -7.2253 0.1305 C 0 0 0 0 0 0 -1.9800 -7.5137 0.3129 C 0 0 0 0 0 0 -5.0934 -5.6326 -0.2477 O 0 0 0 0 0 0 1.8576 0.6760 -1.4096 H 0 0 0 0 0 0 2.0860 0.8644 -3.1654 H 0 0 0 0 0 0 1.3398 2.1482 -2.2218 H 0 0 0 0 0 0 2.1049 -1.4001 -2.4997 H 0 0 0 0 0 0 -0.5999 -4.6656 -3.2230 H 0 0 0 0 0 0 -2.5047 -3.0895 -3.2956 H 0 0 0 0 0 0 -1.9866 0.4074 -2.8409 H 0 0 0 0 0 0 2.9596 -3.6485 -3.2596 H 0 0 0 0 0 0 2.7059 -7.2275 2.5777 H 0 0 0 0 0 0 2.6095 -8.6770 1.5586 H 0 0 0 0 0 0 -0.7520 -4.3249 0.1074 H 0 0 0 0 0 0 -3.1320 -3.8301 -0.2188 H 0 0 0 0 0 0 -4.0714 -8.0258 0.1378 H 0 0 0 0 0 0 -1.6779 -8.5409 0.4578 H 0 0 0 0 0 0 -5.2803 -4.7152 -0.3718 H 0 0 0 0 0 0 1 2 1 0 0 0 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 10 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04469667 > 30.1758 > 0.000144431 > 1 > ZINC04469667-2037 $$$$ ZINC04469720 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -4.8697 -0.7926 -1.1452 C 0 0 0 0 0 0 -4.1261 -1.9653 -0.7275 N 0 0 0 0 0 0 -4.6055 -3.2682 -0.6698 C 0 0 0 0 0 0 -3.5667 -4.0474 -0.2222 C 0 0 0 0 0 0 -2.4538 -3.2434 -0.0032 N 0 0 0 0 0 0 -2.8448 -2.0145 -0.3196 C 0 0 0 0 0 0 -1.8304 -0.5761 -0.2334 S 0 0 0 0 0 0 -0.3206 -1.3184 0.4791 C 0 0 0 0 0 0 0.8127 -0.3453 0.7380 C 0 0 0 0 0 0 0.5678 0.9555 0.3554 N 0 0 0 0 0 0 -0.3246 1.1851 -0.0594 H 0 0 0 0 0 0 1.5054 1.9608 0.5338 C 0 0 0 0 0 0 1.2498 3.1805 0.1686 N 0 0 0 0 0 0 0.0075 3.4659 -0.4075 C 0 0 0 0 0 0 -0.1386 3.4632 -1.8095 C 0 0 0 0 0 0 -1.3968 3.7020 -2.3950 C 0 0 0 0 0 0 -2.5295 3.9565 -1.5825 C 0 0 0 0 0 0 -2.3697 3.9787 -0.1831 C 0 0 0 0 0 0 -1.1123 3.7430 0.4040 C 0 0 0 0 0 0 -3.7974 4.1871 -2.0686 O 0 0 0 0 0 0 -3.9763 4.2324 -3.4766 C 0 0 0 0 0 0 2.7272 1.5806 1.1228 N 0 0 0 0 0 0 2.8726 0.3296 1.4506 C 0 0 0 0 0 0 1.9358 -0.7028 1.2821 N 0 0 0 0 0 0 4.0605 -0.0208 2.0194 N 0 0 0 0 0 0 -4.3798 -0.3336 -2.0045 H 0 0 0 0 0 0 -5.8877 -1.0668 -1.4213 H 0 0 0 0 0 0 -4.9054 -0.0704 -0.3289 H 0 0 0 0 0 0 -5.6165 -3.5324 -0.9427 H 0 0 0 0 0 0 -3.5330 -5.1127 -0.0423 H 0 0 0 0 0 0 0.0386 -2.1004 -0.1912 H 0 0 0 0 0 0 -0.5793 -1.8076 1.4192 H 0 0 0 0 0 0 0.7165 3.2694 -2.4419 H 0 0 0 0 0 0 -1.4650 3.6834 -3.4717 H 0 0 0 0 0 0 -3.2235 4.1830 0.4463 H 0 0 0 0 0 0 -1.0126 3.7686 1.4801 H 0 0 0 0 0 0 -5.0209 4.4489 -3.6997 H 0 0 0 0 0 0 -3.3727 5.0198 -3.9303 H 0 0 0 0 0 0 -3.7317 3.2759 -3.9403 H 0 0 0 0 0 0 4.2632 -0.9630 2.3065 H 0 0 0 0 0 0 4.7946 0.6468 2.1835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04469720 > -92.7131 > 0.000124488 > 1 > ZINC04469720-2038 $$$$ ZINC04469726 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.9354 2.7939 2.1344 C 0 0 0 0 0 0 -7.4605 3.8103 1.2442 N 0 0 0 0 0 0 -8.7379 4.1042 0.9563 C 0 0 0 0 0 0 -8.9009 5.1022 0.0907 N 0 0 0 0 0 0 -7.6180 5.5033 -0.2211 N 0 0 0 0 0 0 -6.8054 4.7103 0.4863 C 0 0 0 0 0 0 -5.0434 4.7841 0.4658 S 0 0 0 0 0 0 -4.8197 6.2529 -0.5965 C 0 0 0 0 0 0 -3.3812 6.6676 -0.8298 C 0 0 0 0 0 0 -2.4305 5.7386 -0.4656 N 0 0 0 0 0 0 -2.7159 4.8855 -0.0084 H 0 0 0 0 0 0 -1.0744 5.9965 -0.5767 C 0 0 0 0 0 0 -0.1890 5.1185 -0.2156 N 0 0 0 0 0 0 -0.5709 3.8604 0.2802 C 0 0 0 0 0 0 -0.1606 2.7244 -0.4477 C 0 0 0 0 0 0 -0.4922 1.4303 -0.0093 C 0 0 0 0 0 0 -1.2313 1.2615 1.1739 C 0 0 0 0 0 0 -1.6322 2.3853 1.9199 C 0 0 0 0 0 0 -1.3026 3.6951 1.4885 C 0 0 0 0 0 0 -1.6761 4.8319 2.1750 O 0 0 0 0 0 0 -2.3504 4.6899 3.4162 C 0 0 0 0 0 0 -0.7182 7.2495 -1.1147 N 0 0 0 0 0 0 -1.6820 8.0576 -1.4471 C 0 0 0 0 0 0 -3.0611 7.8230 -1.3269 N 0 0 0 0 0 0 -1.3183 9.2637 -1.9674 N 0 0 0 0 0 0 -6.3394 3.2648 2.9167 H 0 0 0 0 0 0 -7.7515 2.2365 2.5946 H 0 0 0 0 0 0 -6.3054 2.1043 1.5717 H 0 0 0 0 0 0 -9.5749 3.5758 1.3893 H 0 0 0 0 0 0 -5.3535 7.0929 -0.1492 H 0 0 0 0 0 0 -5.2860 6.0666 -1.5648 H 0 0 0 0 0 0 0.4160 2.8475 -1.3538 H 0 0 0 0 0 0 -0.1727 0.5694 -0.5788 H 0 0 0 0 0 0 -1.4831 0.2677 1.5148 H 0 0 0 0 0 0 -2.1904 2.2120 2.8265 H 0 0 0 0 0 0 -1.7497 4.1320 4.1358 H 0 0 0 0 0 0 -2.5354 5.6780 3.8374 H 0 0 0 0 0 0 -3.3170 4.2002 3.2908 H 0 0 0 0 0 0 -0.3550 9.5264 -2.0870 H 0 0 0 0 0 0 -1.9923 9.9545 -2.2495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 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 20 21 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC04469726 > -92.0716 > 0.000101497 > 1 > ZINC04469726-2039 $$$$ ZINC04469807 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 9.8375 -5.5878 0.1088 C 0 0 0 0 0 0 10.4732 -6.1502 -1.0132 C 0 0 0 0 0 0 9.7522 -6.9924 -1.8803 C 0 0 0 0 0 0 8.3936 -7.2735 -1.6372 C 0 0 0 0 0 0 7.7448 -6.7053 -0.5111 C 0 0 0 0 0 0 8.4806 -5.8682 0.3598 C 0 0 0 0 0 0 6.3287 -7.0025 -0.2175 C 0 0 0 0 0 0 5.3946 -6.1293 -0.0526 N 0 0 0 0 0 0 5.6610 -4.8101 -0.2402 N 0 0 0 0 0 0 4.7547 -3.8332 -0.0936 C 0 0 0 0 0 0 3.5848 -4.0298 0.2410 O 0 0 0 0 0 0 5.2336 -2.4053 -0.3471 C 0 0 0 0 0 0 4.1123 -1.6160 -0.8346 N 0 0 0 0 0 0 4.0920 -0.9293 -1.9781 C 0 0 0 0 0 0 5.0953 -0.7378 -2.6618 O 0 0 0 0 0 0 2.7631 -0.3447 -2.3554 C 0 0 0 0 0 0 1.5569 -1.0251 -2.0654 C 0 0 0 0 0 0 0.3187 -0.4654 -2.4368 C 0 0 0 0 0 0 0.2702 0.7717 -3.1060 C 0 0 0 0 0 0 1.4783 1.4407 -3.4341 C 0 0 0 0 0 0 2.7123 0.8823 -3.0511 C 0 0 0 0 0 0 1.4713 2.6356 -4.1168 O 0 0 0 0 0 0 0.2401 2.9335 -4.7651 C 0 0 0 0 0 0 -0.9240 2.6783 -3.7951 C 0 0 0 0 0 0 -0.9555 1.3001 -3.4415 O 0 0 0 0 0 0 7.7375 -8.0843 -2.5219 O 0 0 0 0 0 0 10.3938 -4.9498 0.7812 H 0 0 0 0 0 0 11.5154 -5.9412 -1.2087 H 0 0 0 0 0 0 10.2436 -7.4240 -2.7408 H 0 0 0 0 0 0 8.0074 -5.4496 1.2372 H 0 0 0 0 0 0 6.0552 -8.0556 -0.1432 H 0 0 0 0 0 0 6.6003 -4.5871 -0.5359 H 0 0 0 0 0 0 6.0689 -2.4076 -1.0500 H 0 0 0 0 0 0 5.5936 -1.9767 0.5880 H 0 0 0 0 0 0 3.2357 -1.7687 -0.3573 H 0 0 0 0 0 0 1.5689 -1.9832 -1.5647 H 0 0 0 0 0 0 -0.6003 -0.9841 -2.2063 H 0 0 0 0 0 0 3.6290 1.3976 -3.3007 H 0 0 0 0 0 0 0.2508 3.9768 -5.0807 H 0 0 0 0 0 0 0.1373 2.3241 -5.6641 H 0 0 0 0 0 0 -0.8215 3.2891 -2.8970 H 0 0 0 0 0 0 -1.8727 2.9448 -4.2611 H 0 0 0 0 0 0 6.8002 -8.1221 -2.4013 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 24 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04469807 > -2.22677 > 8.62393e-05 > 1 > ZINC04469807-2040 $$$$ ZINC04469897 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.3262 6.3455 -1.6024 C 0 0 0 0 0 0 -1.4557 6.5738 -0.6186 C 0 0 0 0 0 0 -2.6604 5.8483 -0.7145 C 0 0 0 0 0 0 -3.6790 6.0969 0.2472 C 0 0 0 0 0 0 -3.4431 7.0796 1.2431 C 0 0 0 0 0 0 -2.1985 7.7456 1.2280 C 0 0 0 0 0 0 -1.2282 7.4947 0.3298 N 0 0 0 0 0 0 -4.4883 7.3938 2.3159 C 0 0 0 0 0 0 -4.0882 8.3620 3.2621 O 0 0 0 0 0 0 -4.9568 5.3413 0.2407 C 0 0 0 0 0 0 -5.0790 4.0566 0.2690 N 0 0 0 0 0 0 -3.9660 3.2748 0.2890 N 0 0 0 0 0 0 -3.9520 1.9561 0.5298 C 0 0 0 0 0 0 -4.9693 1.2963 0.7528 O 0 0 0 0 0 0 -2.6005 1.2952 0.4212 C 0 0 0 0 0 0 -1.4278 2.0366 0.7126 C 0 0 0 0 0 0 -0.1524 1.4490 0.6027 C 0 0 0 0 0 0 1.0055 2.2049 0.8809 C 0 0 0 0 0 0 2.2787 1.6132 0.7668 C 0 0 0 0 0 0 2.3980 0.2654 0.3757 C 0 0 0 0 0 0 1.2441 -0.4935 0.0985 C 0 0 0 0 0 0 -0.0325 0.0951 0.2109 C 0 0 0 0 0 0 -1.1919 -0.6571 -0.0586 C 0 0 0 0 0 0 -2.4685 -0.0719 0.0518 C 0 0 0 0 0 0 -3.5527 -0.8635 -0.2073 O 0 0 0 0 0 0 -2.8072 4.9400 -1.7322 O 0 0 0 0 0 0 -0.6612 6.5701 -2.6147 H 0 0 0 0 0 0 0.5343 6.9762 -1.3780 H 0 0 0 0 0 0 -0.0061 5.3042 -1.5702 H 0 0 0 0 0 0 -1.9527 8.4991 1.9613 H 0 0 0 0 0 0 -5.4016 7.7489 1.8364 H 0 0 0 0 0 0 -4.7364 6.4784 2.8559 H 0 0 0 0 0 0 -4.7795 8.4832 3.8981 H 0 0 0 0 0 0 -5.8739 5.9308 0.2441 H 0 0 0 0 0 0 -3.0940 3.7344 0.0510 H 0 0 0 0 0 0 -1.4921 3.0678 1.0266 H 0 0 0 0 0 0 0.9255 3.2396 1.1817 H 0 0 0 0 0 0 3.1647 2.1937 0.9801 H 0 0 0 0 0 0 3.3749 -0.1879 0.2891 H 0 0 0 0 0 0 1.3430 -1.5274 -0.1991 H 0 0 0 0 0 0 -1.1097 -1.6945 -0.3484 H 0 0 0 0 0 0 -4.3651 -0.4346 0.0496 H 0 0 0 0 0 0 -3.6981 4.6671 -1.9140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 10 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 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04469897 > 17.0404 > 6.76662e-05 > 1 > ZINC04469897-2041 $$$$ ZINC04469934 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -6.0709 -0.3947 0.8159 C 0 0 0 0 0 0 -4.8884 0.2149 0.3192 O 0 0 0 0 0 0 -3.7211 -0.5236 0.2992 C 0 0 0 0 0 0 -3.6366 -1.8480 0.7870 C 0 0 0 0 0 0 -2.4205 -2.5485 0.7407 C 0 0 0 0 0 0 -1.2555 -1.9621 0.2023 C 0 0 0 0 0 0 -1.3216 -0.6270 -0.2861 C 0 0 0 0 0 0 -2.5564 0.0818 -0.2336 C 0 0 0 0 0 0 -2.6246 1.4072 -0.7218 C 0 0 0 0 0 0 -1.4889 2.0354 -1.2621 C 0 0 0 0 0 0 -0.2698 1.3411 -1.3223 C 0 0 0 0 0 0 -0.1869 0.0220 -0.8402 C 0 0 0 0 0 0 0.0055 -2.7549 0.1967 C 0 0 0 0 0 0 0.2095 -3.9270 -0.2644 N 0 0 0 0 0 0 -0.7901 -4.6276 -0.9516 C 0 0 0 0 0 0 -1.1231 -4.1776 -2.2503 C 0 0 0 0 0 0 -2.0755 -4.8508 -3.0298 C 0 0 0 0 0 0 -2.6913 -6.0069 -2.5283 C 0 0 0 0 0 0 -2.3657 -6.4905 -1.2426 C 0 0 0 0 0 0 -1.4229 -5.7989 -0.4270 C 0 0 0 0 0 0 -1.1479 -6.3353 0.9688 C 0 0 0 0 0 0 -0.5370 -5.7170 1.8345 O 0 0 0 0 0 0 -1.6445 -7.5512 1.2498 N 0 0 0 0 0 0 -1.5258 -7.9823 2.1528 H 0 0 0 0 0 0 -2.5717 -8.2401 0.4162 N 0 0 0 0 0 0 -2.9302 -9.0861 0.8302 H 0 0 0 0 0 0 -3.0130 -7.7587 -0.7546 C 0 0 0 0 0 0 -3.8822 -8.3379 -1.3977 O 0 0 0 0 0 0 -6.8970 0.3124 0.7425 H 0 0 0 0 0 0 -6.3405 -1.2768 0.2333 H 0 0 0 0 0 0 -5.9667 -0.6704 1.8661 H 0 0 0 0 0 0 -4.4909 -2.3544 1.2080 H 0 0 0 0 0 0 -2.3799 -3.5544 1.1322 H 0 0 0 0 0 0 -3.5549 1.9552 -0.6866 H 0 0 0 0 0 0 -1.5562 3.0483 -1.6322 H 0 0 0 0 0 0 0.6038 1.8197 -1.7410 H 0 0 0 0 0 0 0.7687 -0.4750 -0.9139 H 0 0 0 0 0 0 0.8561 -2.2401 0.6505 H 0 0 0 0 0 0 -0.6382 -3.3030 -2.6597 H 0 0 0 0 0 0 -2.3202 -4.4892 -4.0178 H 0 0 0 0 0 0 -3.4108 -6.5329 -3.1412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 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 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 M END > ZINC04469934 > 48.0771 > 6.29382e-05 > 1 > ZINC04469934-2042 $$$$ ZINC04469951 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 6.6719 10.8849 -0.0908 C 0 0 0 0 0 0 5.1766 11.1008 -0.0170 C 0 0 0 0 0 0 4.6528 12.4227 0.0187 C 0 0 0 0 0 0 3.2933 12.6261 0.0862 C 0 0 0 0 0 0 2.4916 11.5313 0.1167 N 0 0 0 0 0 0 3.0386 10.2417 0.0804 C 0 0 0 0 0 0 4.3640 10.0460 0.0137 N 0 0 0 0 0 0 2.0497 9.3545 0.1211 N 0 0 0 0 0 0 0.9413 10.1567 0.1828 C 0 0 0 0 0 0 1.1374 11.4714 0.1817 N 0 0 0 0 0 0 -0.4374 9.5463 0.2509 C 0 0 0 0 0 0 -1.4683 10.2203 0.2723 O 0 0 0 0 0 0 -0.4087 8.2085 0.3014 N 0 0 0 0 0 0 -1.4919 7.3832 0.3323 N 0 0 0 0 0 0 -1.3128 6.1093 0.4218 C 0 0 0 0 0 0 -0.0083 5.4349 0.6280 C 0 0 0 0 0 0 0.4912 4.4956 -0.3213 C 0 0 0 0 0 0 -0.2071 4.1783 -1.5164 C 0 0 0 0 0 0 0.3162 3.2488 -2.4353 C 0 0 0 0 0 0 1.5471 2.6202 -2.1799 C 0 0 0 0 0 0 2.2561 2.9238 -1.0043 C 0 0 0 0 0 0 1.7370 3.8540 -0.0800 C 0 0 0 0 0 0 2.4715 4.1403 1.0861 C 0 0 0 0 0 0 1.9759 5.0600 2.0234 C 0 0 0 0 0 0 0.7454 5.7020 1.8044 C 0 0 0 0 0 0 0.3089 6.5779 2.7610 O 0 0 0 0 0 0 2.6573 14.0026 0.1278 C 0 0 0 0 0 0 7.0779 11.3426 -0.9928 H 0 0 0 0 0 0 7.1628 11.3272 0.7760 H 0 0 0 0 0 0 6.9127 9.8212 -0.1116 H 0 0 0 0 0 0 5.3258 13.2748 -0.0070 H 0 0 0 0 0 0 0.5205 7.7997 0.2836 H 0 0 0 0 0 0 -2.1896 5.4661 0.3395 H 0 0 0 0 0 0 -1.1520 4.6416 -1.7589 H 0 0 0 0 0 0 -0.2280 3.0203 -3.3405 H 0 0 0 0 0 0 1.9491 1.9080 -2.8862 H 0 0 0 0 0 0 3.2032 2.4387 -0.8170 H 0 0 0 0 0 0 3.4195 3.6560 1.2701 H 0 0 0 0 0 0 2.5423 5.2741 2.9183 H 0 0 0 0 0 0 -0.4896 7.0288 2.5161 H 0 0 0 0 0 0 2.0723 14.1176 1.0409 H 0 0 0 0 0 0 3.4067 14.7929 0.0966 H 0 0 0 0 0 0 1.9851 14.1307 -0.7212 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 27 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04469951 > 29.6054 > 6.70941e-05 > 1 > ZINC04469951-2043 $$$$ ZINC04470039 3D Structure written by MMmdl. 41 45 0 0 1 0 999 V2000 4.0815 7.8534 1.6830 C 0 0 0 0 0 0 3.7167 6.4488 1.2482 C 0 0 0 0 0 0 4.7333 5.5359 0.8968 C 0 0 0 0 0 0 4.4022 4.2282 0.4948 C 0 0 0 0 0 0 3.0528 3.8402 0.4483 C 0 0 0 0 0 0 1.9992 4.7490 0.8031 C 0 0 0 0 0 0 2.3616 6.0545 1.2022 C 0 0 0 0 0 0 0.7840 4.0160 0.6382 C 0 0 0 0 0 0 1.0687 2.7724 0.2202 C 0 0 0 0 0 0 2.4377 2.6418 0.0974 N 0 0 0 0 0 0 2.8671 1.7794 -0.2058 H 0 0 0 0 0 0 0.0431 1.7663 -0.0496 C 0 0 0 0 0 0 0.3730 0.6433 -0.4448 O 0 0 0 0 0 0 -1.2446 2.2026 0.1419 N 0 0 0 0 0 0 -1.5714 3.4756 0.5934 C 0 0 0 0 0 0 -2.7307 3.8450 0.7814 O 0 0 0 0 0 0 -0.5671 4.3585 0.8251 N 0 0 0 0 0 0 -0.8073 5.2841 1.1465 H 0 0 0 0 0 0 -2.2576 1.2789 -0.0336 N 0 0 0 0 0 0 -2.9977 1.2778 -1.0953 C 0 0 0 0 0 0 -2.8162 2.1627 -2.2562 C 0 0 0 0 0 0 -3.8213 3.1145 -2.5693 C 0 0 0 0 0 0 -3.6711 3.9902 -3.6692 C 0 0 0 0 0 0 -2.5017 3.8801 -4.4374 C 0 0 0 0 0 0 -1.5262 2.9507 -4.1425 C 0 0 0 0 0 0 -1.6516 2.0688 -3.0583 C 0 0 0 0 0 0 -0.5111 3.0571 -5.0365 O 0 0 0 0 0 0 -0.8773 4.0933 -5.9115 C 0 0 0 0 0 0 -2.1295 4.5999 -5.5253 O 0 0 0 0 0 0 4.2256 7.8876 2.7632 H 0 0 0 0 0 0 5.0038 8.1831 1.2037 H 0 0 0 0 0 0 3.2959 8.5618 1.4183 H 0 0 0 0 0 0 5.7714 5.8362 0.9355 H 0 0 0 0 0 0 5.1818 3.5319 0.2261 H 0 0 0 0 0 0 1.5837 6.7510 1.4743 H 0 0 0 0 0 0 -3.8319 0.5769 -1.1345 H 0 0 0 0 0 0 -4.7052 3.1880 -1.9510 H 0 0 0 0 0 0 -4.4259 4.7242 -3.9098 H 0 0 0 0 0 0 -0.8791 1.3426 -2.8496 H 0 0 0 0 0 0 -0.1319 4.8886 -5.8693 H 0 0 0 0 0 0 -0.9363 3.7086 -6.9305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 26 2 0 0 0 21 22 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 39 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 40 1 0 0 0 28 41 1 0 0 0 M END > ZINC04470039 > 37.3903 > 0.000111669 > 1 > ZINC04470039-2044 $$$$ ZINC04470138 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 3.6022 0.9648 -0.4356 C 0 0 0 0 0 0 2.8804 2.2392 -0.3858 N 0 0 0 0 0 0 3.3774 3.2788 0.4353 C 0 0 0 0 0 0 2.6994 4.4469 0.4754 C 0 0 0 0 0 0 1.4684 4.6711 -0.2763 C 0 0 0 0 0 0 0.8573 5.7371 -0.1631 O 0 0 0 0 0 0 1.0760 3.6209 -1.0521 N 0 0 0 0 0 0 1.7345 2.4098 -1.1199 C 0 0 0 0 0 0 1.3011 1.4913 -1.8216 O 0 0 0 0 0 0 -0.1566 3.7688 -1.8503 C 0 0 0 0 0 0 3.3837 5.2960 1.3467 N 0 0 0 0 0 0 4.4184 4.5487 1.7827 C 0 0 0 0 0 0 4.4910 3.3190 1.2678 N 0 0 0 0 0 0 3.0849 6.6666 1.7392 C 0 0 0 0 0 0 2.0946 6.7025 2.9013 C 0 0 0 0 0 0 2.5113 6.7927 4.0540 O 0 0 0 0 0 0 0.7948 6.6197 2.5817 N 0 0 0 0 0 0 -0.2137 6.5292 3.4879 N 0 0 0 0 0 0 -1.4301 6.3972 3.0804 C 0 0 0 0 0 0 -1.8824 6.4636 1.6762 C 0 0 0 0 0 0 -2.6190 5.3749 1.1615 C 0 0 0 0 0 0 -3.0794 5.3865 -0.1694 C 0 0 0 0 0 0 -2.8132 6.4947 -0.9947 C 0 0 0 0 0 0 -2.0914 7.5914 -0.4873 C 0 0 0 0 0 0 -1.6289 7.5854 0.8428 C 0 0 0 0 0 0 -0.9447 8.6790 1.2965 O 0 0 0 0 0 0 2.9715 0.1561 -0.0644 H 0 0 0 0 0 0 3.8888 0.7267 -1.4609 H 0 0 0 0 0 0 4.5124 0.9741 0.1643 H 0 0 0 0 0 0 -0.0175 3.3946 -2.8662 H 0 0 0 0 0 0 -0.9665 3.1989 -1.3934 H 0 0 0 0 0 0 -0.4990 4.7994 -1.9550 H 0 0 0 0 0 0 5.1439 4.9180 2.4943 H 0 0 0 0 0 0 4.0100 7.1572 2.0447 H 0 0 0 0 0 0 2.7029 7.2253 0.8847 H 0 0 0 0 0 0 0.5321 6.5407 1.6010 H 0 0 0 0 0 0 -2.1977 6.2138 3.8330 H 0 0 0 0 0 0 -2.8286 4.5179 1.7858 H 0 0 0 0 0 0 -3.6372 4.5459 -0.5573 H 0 0 0 0 0 0 -3.1645 6.5078 -2.0164 H 0 0 0 0 0 0 -1.8923 8.4439 -1.1206 H 0 0 0 0 0 0 -0.6705 8.5916 2.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 37 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 26 42 1 0 0 0 M END > ZINC04470138 > 12.7954 > 0.000165257 > 1 > ZINC04470138-2045 $$$$ ZINC04470451 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 4.8626 6.4495 -0.2441 C 0 0 0 0 0 0 3.4327 7.0281 -0.2842 C 0 0 2 0 0 0 3.4630 7.9248 -0.9032 H 0 0 0 0 0 0 2.9552 7.4900 1.1091 C 0 0 0 0 0 0 3.7522 8.0151 1.8855 O 0 0 0 0 0 0 1.6569 7.3210 1.4089 N 0 0 0 0 0 0 1.0792 7.6249 2.6001 N 0 0 0 0 0 0 -0.1814 7.4003 2.7567 C 0 0 0 0 0 0 -1.1075 6.9615 1.6924 C 0 0 0 0 0 0 -1.8497 5.7802 1.8974 C 0 0 0 0 0 0 -2.7334 5.2911 0.9156 C 0 0 0 0 0 0 -2.8849 6.0158 -0.2911 C 0 0 0 0 0 0 -2.1647 7.2064 -0.4981 C 0 0 0 0 0 0 -1.2800 7.6849 0.4843 C 0 0 0 0 0 0 -0.6041 8.8474 0.2369 O 0 0 0 0 0 0 -3.3987 4.1210 1.2058 O 0 0 0 0 0 0 -4.2326 3.5576 0.2037 C 0 0 0 0 0 0 2.4866 6.1068 -0.9125 N 0 0 0 0 0 0 1.5062 6.3871 -1.8479 C 0 0 0 0 0 0 1.0830 7.5220 -2.5631 C 0 0 0 0 0 0 0.0022 7.3942 -3.4579 C 0 0 0 0 0 0 -0.6371 6.1461 -3.6211 C 0 0 0 0 0 0 -0.2051 5.0195 -2.8882 C 0 0 0 0 0 0 0.8767 5.1303 -1.9877 C 0 0 0 0 0 0 1.4762 4.2060 -1.1519 N 0 0 0 0 0 0 2.4374 4.8012 -0.5143 N 0 0 0 0 0 0 4.9333 5.5980 0.4339 H 0 0 0 0 0 0 5.1816 6.1197 -1.2329 H 0 0 0 0 0 0 5.5784 7.1977 0.0987 H 0 0 0 0 0 0 1.0506 6.8894 0.7227 H 0 0 0 0 0 0 -0.6033 7.5370 3.7531 H 0 0 0 0 0 0 -1.7313 5.2211 2.8146 H 0 0 0 0 0 0 -3.5491 5.6832 -1.0737 H 0 0 0 0 0 0 -2.2882 7.7543 -1.4209 H 0 0 0 0 0 0 -0.0438 9.1097 0.9576 H 0 0 0 0 0 0 -4.6538 2.6218 0.5707 H 0 0 0 0 0 0 -5.0644 4.2195 -0.0409 H 0 0 0 0 0 0 -3.6698 3.3322 -0.7033 H 0 0 0 0 0 0 1.5719 8.4760 -2.4308 H 0 0 0 0 0 0 -0.3383 8.2539 -4.0176 H 0 0 0 0 0 0 -1.4650 6.0522 -4.3085 H 0 0 0 0 0 0 -0.7000 4.0676 -3.0098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 M END > ZINC04470451 > 2_R_18_4_1_3 > 19.3119 > 8.6686e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC04470451-2046 $$$$ ZINC04479358 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 0.0633 14.3357 -0.9519 C 0 0 0 0 0 0 1.0179 13.2886 -0.8575 O 0 0 0 0 0 0 0.7153 12.1754 -0.0998 C 0 0 0 0 0 0 -0.5600 11.9765 0.4863 C 0 0 0 0 0 0 -0.8197 10.8468 1.2798 C 0 0 0 0 0 0 0.1940 9.9023 1.5061 C 0 0 0 0 0 0 1.4715 10.0728 0.9284 C 0 0 0 0 0 0 1.7318 11.2010 0.1070 C 0 0 0 0 0 0 2.9851 11.3209 -0.4549 O 0 0 0 0 0 0 3.0509 11.6285 -1.8408 C 0 0 0 0 0 0 2.5356 9.0491 1.2043 C 0 0 0 0 0 0 3.6246 9.3744 1.6733 O 0 0 0 0 0 0 2.1541 7.8039 0.8932 N 0 0 0 0 0 0 2.8218 6.6523 1.0263 C 0 0 0 0 0 0 3.9462 6.5184 1.5098 O 0 0 0 0 0 0 2.0604 5.4818 0.5307 C 0 0 0 0 0 0 2.3951 4.1708 0.2289 C 0 0 0 0 0 0 1.1881 3.5143 -0.2062 C 0 0 0 0 0 0 0.7849 2.2317 -0.6548 C 0 0 0 0 0 0 -0.5571 1.9658 -1.0058 C 0 0 0 0 0 0 -1.5337 2.9791 -0.9184 C 0 0 0 0 0 0 -1.1652 4.2649 -0.4793 C 0 0 0 0 0 0 0.1759 4.5015 -0.1365 C 0 0 0 0 0 0 0.7140 5.6899 0.3034 O 0 0 0 0 0 0 3.7050 3.4540 0.2518 C 0 0 0 0 0 0 3.8783 2.3777 -0.3048 O 0 0 0 0 0 0 4.6910 3.9994 0.9459 N 0 0 0 0 0 0 -0.2016 14.7261 0.0317 H 0 0 0 0 0 0 0.4895 15.1575 -1.5271 H 0 0 0 0 0 0 -0.8392 14.0070 -1.4686 H 0 0 0 0 0 0 -1.3616 12.6855 0.3503 H 0 0 0 0 0 0 -1.7937 10.7164 1.7298 H 0 0 0 0 0 0 -0.0091 9.0545 2.1454 H 0 0 0 0 0 0 2.1784 11.2719 -2.3906 H 0 0 0 0 0 0 3.1561 12.7022 -1.9967 H 0 0 0 0 0 0 3.9306 11.1505 -2.2712 H 0 0 0 0 0 0 1.2379 7.6964 0.4922 H 0 0 0 0 0 0 1.5263 1.4481 -0.7296 H 0 0 0 0 0 0 -0.8354 0.9769 -1.3455 H 0 0 0 0 0 0 -2.5593 2.7674 -1.1896 H 0 0 0 0 0 0 -1.8956 5.0555 -0.4069 H 0 0 0 0 0 0 4.5856 4.9240 1.3636 H 0 0 0 0 0 0 5.5720 3.5143 0.9818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 M END > ZINC04479358 > -48.7457 > 5.08283e-05 > 1 > ZINC04479358-2047 $$$$ ZINC04484140 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -0.0402 1.1949 -0.1538 C 0 0 0 0 0 0 -0.6388 1.6370 1.1960 C 0 0 0 0 0 0 0.2012 1.0482 2.3464 C 0 0 0 0 0 0 -0.5308 3.1753 1.2759 C 0 0 0 0 0 0 -2.0881 1.1308 1.3061 C 0 0 0 0 0 0 -2.3451 -0.2601 1.2500 C 0 0 0 0 0 0 -3.6607 -0.7525 1.3468 C 0 0 0 0 0 0 -3.9692 -2.1748 1.2940 C 0 0 0 0 0 0 -5.2381 -2.6153 1.3860 C 0 0 0 0 0 0 -6.3727 -1.6658 1.5597 C 0 0 0 0 0 0 -7.5443 -2.0157 1.6763 O 0 0 0 0 0 0 -6.0414 -0.3323 1.6009 O 0 0 0 0 0 0 -4.7454 0.1309 1.5006 C 0 0 0 0 0 0 -4.5022 1.5159 1.5576 C 0 0 0 0 0 0 -3.1882 2.0117 1.4618 C 0 0 0 0 0 0 -5.5461 2.3809 1.7071 O 0 0 0 0 0 0 -5.5501 -4.4050 1.3260 S 0 0 0 0 0 0 -6.3991 -4.6763 0.1549 O 0 0 0 0 0 0 -4.2435 -5.0758 1.4442 O 0 0 0 0 0 0 -6.4804 -4.7581 2.8189 C 0 0 0 0 0 0 -5.7943 -4.8930 4.0428 C 0 0 0 0 0 0 -6.5175 -5.1566 5.2237 C 0 0 0 0 0 0 -7.9210 -5.2822 5.1762 C 0 0 0 0 0 0 -8.6041 -5.1473 3.9502 C 0 0 0 0 0 0 -7.8832 -4.8861 2.7677 C 0 0 0 0 0 0 -0.0056 0.1103 -0.2554 H 0 0 0 0 0 0 0.9808 1.5584 -0.2751 H 0 0 0 0 0 0 -0.6259 1.5818 -0.9886 H 0 0 0 0 0 0 1.2305 1.4068 2.3119 H 0 0 0 0 0 0 -0.2101 1.3292 3.3168 H 0 0 0 0 0 0 0.2429 -0.0403 2.3128 H 0 0 0 0 0 0 -1.0801 3.6612 0.4685 H 0 0 0 0 0 0 -0.9117 3.5585 2.2235 H 0 0 0 0 0 0 0.5058 3.5044 1.1955 H 0 0 0 0 0 0 -1.5289 -0.9573 1.1307 H 0 0 0 0 0 0 -3.1518 -2.8705 1.1709 H 0 0 0 0 0 0 -3.0550 3.0811 1.5105 H 0 0 0 0 0 0 -6.3733 1.9211 1.7402 H 0 0 0 0 0 0 -4.7177 -4.8019 4.0664 H 0 0 0 0 0 0 -5.9970 -5.2649 6.1647 H 0 0 0 0 0 0 -8.4758 -5.4838 6.0819 H 0 0 0 0 0 0 -9.6802 -5.2418 3.9155 H 0 0 0 0 0 0 -8.3971 -4.7733 1.8231 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 M END > ZINC04484140 > 5.53364 > 7.99114e-05 > 1 > ZINC04484140-2048 $$$$ ZINC04488323 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 5.0026 4.7406 1.7244 C 0 0 0 0 0 0 4.0244 4.2613 0.6607 C 0 0 0 0 0 0 4.2885 4.4476 -0.5236 O 0 0 0 0 0 0 2.9248 3.6368 1.1161 N 0 0 0 0 0 0 1.8349 3.0904 0.3844 C 0 0 0 0 0 0 1.0267 2.1380 1.0399 C 0 0 0 0 0 0 -0.0815 1.5673 0.3857 C 0 0 0 0 0 0 -0.4130 1.9527 -0.9289 C 0 0 0 0 0 0 0.3933 2.9085 -1.5892 C 0 0 0 0 0 0 1.5033 3.4772 -0.9357 C 0 0 0 0 0 0 -1.5312 1.3188 -1.5309 N 0 0 0 0 0 0 -2.2967 1.7417 -2.5507 C 0 0 0 0 0 0 -2.1662 2.8173 -3.1270 O 0 0 0 0 0 0 -3.4236 0.8051 -2.9821 C 0 0 0 0 0 0 -4.6251 0.8763 -2.0133 C 0 0 2 0 0 0 -4.6899 1.8513 -1.5274 H 0 0 0 0 0 0 -4.5507 -0.2100 -0.9289 C 0 0 0 0 0 0 -3.5290 -0.3407 -0.2505 O 0 0 0 0 0 0 -5.6497 -0.9835 -0.8120 N 0 0 0 0 0 0 -6.6027 -0.7109 -1.7158 C 0 0 0 0 0 0 -7.6791 -1.3002 -1.7945 O 0 0 0 0 0 0 -6.1966 0.5666 -2.8290 S 0 0 0 0 0 0 -5.7807 -2.0400 0.2001 C 0 0 0 0 0 0 -6.2477 -1.4804 1.5308 C 0 0 0 0 0 0 -7.4024 -1.8146 2.1253 C 0 0 0 0 0 0 5.3977 3.8970 2.2901 H 0 0 0 0 0 0 5.8416 5.2601 1.2601 H 0 0 0 0 0 0 4.5149 5.4321 2.4114 H 0 0 0 0 0 0 2.8913 3.4989 2.1126 H 0 0 0 0 0 0 1.2529 1.8280 2.0493 H 0 0 0 0 0 0 -0.6809 0.8342 0.9067 H 0 0 0 0 0 0 0.1819 3.2188 -2.6018 H 0 0 0 0 0 0 2.0834 4.2148 -1.4700 H 0 0 0 0 0 0 -1.8641 0.4848 -1.0610 H 0 0 0 0 0 0 -3.7349 1.1087 -3.9825 H 0 0 0 0 0 0 -3.0393 -0.2111 -3.0848 H 0 0 0 0 0 0 -6.4687 -2.8182 -0.1371 H 0 0 0 0 0 0 -4.8225 -2.5406 0.3506 H 0 0 0 0 0 0 -5.5886 -0.7728 2.0153 H 0 0 0 0 0 0 -8.0855 -2.5178 1.6700 H 0 0 0 0 0 0 -7.6840 -1.3879 3.0770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 22 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 19 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 2 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC04488323 > 15_R_22_17_14_16 > -24.8075 > 0.000105541 > 1 > 15_R_22_17_14_16 > 15_R_22_17_14_16 > ZINC04488323-2049 $$$$ ZINC04500759 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 0.1756 -0.6316 3.4213 C 0 0 0 0 0 0 0.1425 -0.4016 1.9005 C 0 0 1 0 0 0 -0.6486 -1.0349 1.4929 H 0 0 0 0 0 0 -0.1639 1.0659 1.5295 C 0 0 0 0 0 0 -0.0030 1.9531 2.3658 O 0 0 0 0 0 0 -0.5965 1.2821 0.2764 N 0 0 0 0 0 0 -0.9563 2.4938 -0.3712 C 0 0 0 0 0 0 -1.1825 3.7255 0.2913 C 0 0 0 0 0 0 -1.5453 4.8698 -0.4467 C 0 0 0 0 0 0 -1.6908 4.7945 -1.8452 C 0 0 0 0 0 0 -1.4766 3.5700 -2.5063 C 0 0 0 0 0 0 -1.1141 2.4264 -1.7706 C 0 0 0 0 0 0 -0.9162 1.2489 -2.4106 F 0 0 0 0 0 0 1.4145 -0.7893 1.3788 O 0 0 0 0 0 0 1.5672 -1.1438 0.0849 C 0 0 0 0 0 0 0.6355 -1.1765 -0.7207 O 0 0 0 0 0 0 2.9742 -1.4867 -0.2666 C 0 0 0 0 0 0 4.0163 -1.4315 0.6821 C 0 0 0 0 0 0 5.3313 -1.7613 0.3113 C 0 0 0 0 0 0 5.6464 -2.1558 -1.0100 C 0 0 0 0 0 0 4.6006 -2.2151 -1.9856 C 0 0 0 0 0 0 3.2833 -1.8764 -1.5874 C 0 0 0 0 0 0 4.8205 -2.6059 -3.4038 N 0 3 0 0 0 0 3.9560 -2.3068 -4.2231 O 0 0 0 0 0 0 5.8393 -3.2193 -3.7131 O 0 5 0 0 0 0 6.9328 -2.4562 -1.3039 N 0 0 0 0 0 0 8.0949 -2.4143 -0.4282 C 0 0 0 0 0 0 0.9748 -0.0572 3.8917 H 0 0 0 0 0 0 -0.7645 -0.3302 3.8846 H 0 0 0 0 0 0 0.3393 -1.6833 3.6549 H 0 0 0 0 0 0 -0.5862 0.4712 -0.3333 H 0 0 0 0 0 0 -1.0892 3.8198 1.3624 H 0 0 0 0 0 0 -1.7132 5.8070 0.0648 H 0 0 0 0 0 0 -1.9689 5.6730 -2.4096 H 0 0 0 0 0 0 -1.5900 3.5022 -3.5781 H 0 0 0 0 0 0 3.8245 -1.1348 1.7037 H 0 0 0 0 0 0 6.0983 -1.7041 1.0690 H 0 0 0 0 0 0 2.4874 -1.9188 -2.3181 H 0 0 0 0 0 0 7.0996 -2.8165 -2.2416 H 0 0 0 0 0 0 7.9762 -3.1032 0.4093 H 0 0 0 0 0 0 8.9919 -2.7030 -0.9775 H 0 0 0 0 0 0 8.2499 -1.4086 -0.0349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 27 41 1 0 0 0 27 42 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04500759 > 2_S_14_4_1_3 > 21.6224 > 5.90745e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC04500759-2050 $$$$ ZINC04500766 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 4.0712 5.7542 -3.4632 C 0 0 0 0 0 0 4.3838 5.2145 -2.0569 C 0 0 1 0 0 0 5.3909 4.7926 -2.0856 H 0 0 0 0 0 0 4.3454 6.3182 -0.9772 C 0 0 0 0 0 0 3.7501 7.3715 -1.1993 O 0 0 0 0 0 0 4.9814 6.0364 0.1733 N 0 0 0 0 0 0 5.1261 6.8232 1.3465 C 0 0 0 0 0 0 5.4690 6.1464 2.5367 C 0 0 0 0 0 0 5.6477 6.8586 3.7384 C 0 0 0 0 0 0 5.4925 8.2573 3.7585 C 0 0 0 0 0 0 5.1622 8.9423 2.5741 C 0 0 0 0 0 0 4.9830 8.2318 1.3713 C 0 0 0 0 0 0 3.4270 4.1944 -1.7639 O 0 0 0 0 0 0 3.6628 3.2475 -0.8298 C 0 0 0 0 0 0 4.7069 3.1848 -0.1765 O 0 0 0 0 0 0 2.5314 2.2911 -0.6678 C 0 0 0 0 0 0 1.3387 2.4114 -1.4109 C 0 0 0 0 0 0 0.2931 1.4900 -1.2284 C 0 0 0 0 0 0 0.4026 0.4262 -0.3025 C 0 0 0 0 0 0 1.6064 0.2898 0.4599 C 0 0 0 0 0 0 2.6466 1.2308 0.2565 C 0 0 0 0 0 0 1.8331 -0.7943 1.4529 N 0 3 0 0 0 0 2.9884 -1.0188 1.8042 O 0 0 0 0 0 0 0.8742 -1.4199 1.8985 O 0 5 0 0 0 0 -0.6380 -0.4300 -0.1778 N 0 0 0 0 0 0 -1.9076 -0.4206 -0.8899 C 0 0 0 0 0 0 3.0577 6.1539 -3.5176 H 0 0 0 0 0 0 4.7573 6.5563 -3.7374 H 0 0 0 0 0 0 4.1605 4.9689 -4.2134 H 0 0 0 0 0 0 5.3217 5.0850 0.2378 H 0 0 0 0 0 0 5.5918 5.0727 2.5407 H 0 0 0 0 0 0 5.9040 6.3311 4.6457 H 0 0 0 0 0 0 5.6290 8.8048 4.6801 H 0 0 0 0 0 0 5.0472 10.0164 2.5848 H 0 0 0 0 0 0 4.7418 8.7902 0.4791 H 0 0 0 0 0 0 1.2070 3.2095 -2.1279 H 0 0 0 0 0 0 -0.6019 1.6197 -1.8183 H 0 0 0 0 0 0 3.5585 1.1355 0.8294 H 0 0 0 0 0 0 -0.5516 -1.1265 0.5599 H 0 0 0 0 0 0 -2.5311 -1.2528 -0.5605 H 0 0 0 0 0 0 -2.4534 0.5048 -0.7005 H 0 0 0 0 0 0 -1.7520 -0.5213 -1.9650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 25 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC04500766 > 2_S_13_4_1_3 > 27.4568 > 8.53808e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC04500766-2051 $$$$ ZINC04505136 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 3.6102 4.2539 -1.4288 C 0 0 0 0 0 0 3.4353 3.0522 -0.5230 C 0 0 0 0 0 0 4.2296 1.9028 -0.7091 C 0 0 0 0 0 0 4.0663 0.7878 0.1343 C 0 0 0 0 0 0 3.1096 0.8205 1.1675 C 0 0 0 0 0 0 2.3132 1.9677 1.3653 C 0 0 0 0 0 0 2.4791 3.0857 0.5133 C 0 0 0 0 0 0 1.3828 1.8955 2.4324 N 0 0 0 0 0 0 0.5217 2.8026 2.9134 C 0 0 0 0 0 0 0.3872 3.9495 2.4888 O 0 0 0 0 0 0 -0.3377 2.3345 4.0925 C 0 0 2 0 0 0 -1.3569 2.1457 3.7502 H 0 0 0 0 0 0 -0.3330 3.2902 5.2670 C 0 0 0 0 0 0 -0.4792 2.3339 6.4035 C 0 0 0 0 0 0 -0.1800 1.1528 6.0459 N 0 0 0 0 0 0 0.1866 1.1455 4.6791 O 0 0 0 0 0 0 -0.9572 2.7123 7.7663 C 0 0 0 0 0 0 -0.9710 4.0846 8.1148 C 0 0 0 0 0 0 -1.4136 4.5026 9.3844 C 0 0 0 0 0 0 -1.8475 3.5519 10.3248 C 0 0 0 0 0 0 -1.8344 2.1847 9.9953 C 0 0 0 0 0 0 -1.3911 1.7558 8.7288 C 0 0 0 0 0 0 -1.4065 0.4107 8.4847 O 0 0 0 0 0 0 2.9455 -0.2613 1.9878 O 0 0 0 0 0 0 2.6569 4.7580 -1.5913 H 0 0 0 0 0 0 4.3021 4.9663 -0.9788 H 0 0 0 0 0 0 4.0039 3.9590 -2.4019 H 0 0 0 0 0 0 4.9663 1.8714 -1.4989 H 0 0 0 0 0 0 4.6806 -0.0861 -0.0221 H 0 0 0 0 0 0 1.8838 3.9770 0.6370 H 0 0 0 0 0 0 1.3946 1.0117 2.9290 H 0 0 0 0 0 0 0.6058 3.8378 5.3613 H 0 0 0 0 0 0 -1.1637 3.9937 5.2178 H 0 0 0 0 0 0 -0.6374 4.8377 7.4162 H 0 0 0 0 0 0 -1.4189 5.5533 9.6380 H 0 0 0 0 0 0 -2.1881 3.8679 11.3003 H 0 0 0 0 0 0 -2.1657 1.4554 10.7207 H 0 0 0 0 0 0 -1.0178 0.1920 7.6444 H 0 0 0 0 0 0 3.5311 -0.9748 1.7882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 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 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 13 33 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04505136 > 11_S_16_9_13_12 > 5.67245 > 0.000125526 > 1 > 11_S_16_9_13_12 > 11_S_16_9_13_12 > ZINC04505136-2052 $$$$ ZINC04509491 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -3.5728 5.5965 -1.3319 C 0 0 0 0 0 0 -3.8272 4.2033 -0.9950 N 0 0 0 0 0 0 -2.9614 3.2816 -0.5137 C 0 0 0 0 0 0 -1.6205 3.6701 -0.2859 C 0 0 0 0 0 0 -0.6691 2.7600 0.2064 C 0 0 0 0 0 0 -1.0364 1.4264 0.4841 C 0 0 0 0 0 0 -2.3736 1.0342 0.2599 C 0 0 0 0 0 0 -3.3509 1.9328 -0.2354 C 0 0 0 0 0 0 -4.7288 1.4155 -0.4474 N 0 3 0 0 0 0 -4.8788 0.1997 -0.5316 O 0 0 0 0 0 0 -5.6673 2.2051 -0.5213 O 0 5 0 0 0 0 -0.0605 0.4282 1.0082 C 0 0 0 0 0 0 -0.3706 -0.7123 1.3489 O 0 0 0 0 0 0 1.1951 0.9006 1.0543 O 0 0 0 0 0 0 2.2381 0.0720 1.5611 C 0 0 0 0 0 0 3.5789 0.8001 1.4462 C 0 0 0 0 0 0 4.4920 0.4969 2.2092 O 0 0 0 0 0 0 3.6607 1.7440 0.4906 N 0 0 0 0 0 0 4.7449 2.5900 0.1281 C 0 0 0 0 0 0 4.4432 3.6868 -0.7229 C 0 0 0 0 0 0 5.4524 4.5787 -1.1508 C 0 0 0 0 0 0 6.7632 4.3419 -0.7127 C 0 0 0 0 0 0 7.0699 3.2764 0.1062 C 0 0 0 0 0 0 6.0870 2.3754 0.5464 C 0 0 0 0 0 0 8.4012 3.2769 0.3710 O 0 0 0 0 0 0 8.9283 4.3879 -0.3073 C 0 0 0 0 0 0 7.8898 5.0464 -0.9867 O 0 0 0 0 0 0 -4.4849 6.0678 -1.7003 H 0 0 0 0 0 0 -3.2360 6.1537 -0.4565 H 0 0 0 0 0 0 -2.8140 5.6767 -2.1116 H 0 0 0 0 0 0 -4.8000 3.9074 -1.0533 H 0 0 0 0 0 0 -1.2983 4.6813 -0.4839 H 0 0 0 0 0 0 0.3399 3.1077 0.3728 H 0 0 0 0 0 0 -2.6609 0.0139 0.4746 H 0 0 0 0 0 0 2.0512 -0.1767 2.6076 H 0 0 0 0 0 0 2.3006 -0.8629 1.0012 H 0 0 0 0 0 0 2.7933 1.8939 -0.0007 H 0 0 0 0 0 0 3.4297 3.8585 -1.0546 H 0 0 0 0 0 0 5.2281 5.4158 -1.7948 H 0 0 0 0 0 0 6.3804 1.5515 1.1785 H 0 0 0 0 0 0 9.6820 4.0560 -1.0223 H 0 0 0 0 0 0 9.3872 5.0696 0.4099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04509491 > 41.4049 > 7.0803e-05 > 1 > ZINC04509491-2053 $$$$ ZINC04510180 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -2.4173 4.0312 0.6131 C 0 0 0 0 0 0 -1.1833 3.2057 0.2909 C 0 0 0 0 0 0 0.0858 3.8226 0.2978 C 0 0 0 0 0 0 1.2421 3.0767 -0.0013 C 0 0 0 0 0 0 1.1379 1.7075 -0.3103 C 0 0 0 0 0 0 -0.1237 1.0835 -0.3204 C 0 0 0 0 0 0 -1.2846 1.8281 -0.0233 C 0 0 0 0 0 0 -2.5335 1.1766 -0.0333 N 0 0 0 0 0 0 -3.0612 0.4542 0.9574 C 0 0 0 0 0 0 -4.2626 -0.0364 0.6440 N 0 0 0 0 0 0 -4.5120 0.4085 -0.6528 N 0 0 0 0 0 0 -3.4423 1.1314 -1.0176 C 0 0 0 0 0 0 -3.2347 1.9263 -2.5742 S 0 0 0 0 0 0 -4.8083 1.4132 -3.3376 C 0 0 0 0 0 0 -5.0069 1.9506 -4.7587 C 0 0 0 0 0 0 -4.1535 2.6721 -5.2774 O 0 0 0 0 0 0 -6.2628 1.5638 -5.4654 C 0 0 0 0 0 0 -7.2486 0.7422 -4.8602 C 0 0 0 0 0 0 -8.4224 0.3999 -5.5617 C 0 0 0 0 0 0 -8.6147 0.8774 -6.8687 C 0 0 0 0 0 0 -7.6493 1.6907 -7.4800 C 0 0 0 0 0 0 -6.4758 2.0349 -6.7833 C 0 0 0 0 0 0 -7.8820 2.1302 -8.7525 O 0 0 0 0 0 0 -9.7276 0.5761 -7.5854 O 0 0 0 0 0 0 -3.0522 4.1222 -0.2687 H 0 0 0 0 0 0 -2.9976 3.5644 1.4094 H 0 0 0 0 0 0 -2.1506 5.0366 0.9395 H 0 0 0 0 0 0 0.1804 4.8738 0.5297 H 0 0 0 0 0 0 2.2102 3.5571 0.0033 H 0 0 0 0 0 0 2.0254 1.1368 -0.5429 H 0 0 0 0 0 0 -0.1970 0.0330 -0.5631 H 0 0 0 0 0 0 -2.5747 0.2874 1.9076 H 0 0 0 0 0 0 -4.8465 0.3242 -3.3629 H 0 0 0 0 0 0 -5.6313 1.7604 -2.7131 H 0 0 0 0 0 0 -7.1308 0.3596 -3.8569 H 0 0 0 0 0 0 -9.1735 -0.2258 -5.1015 H 0 0 0 0 0 0 -5.7321 2.6619 -7.2549 H 0 0 0 0 0 0 -7.1827 2.6704 -9.0887 H 0 0 0 0 0 0 -9.6131 1.0140 -8.4214 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04510180 > 1.22475 > 0.000104598 > 1 > ZINC04510180-2054 $$$$ ZINC04511285 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 8.6034 10.2595 -3.8874 C 0 0 0 0 0 0 8.0283 10.1063 -2.5982 O 0 0 0 0 0 0 6.7302 9.6522 -2.5179 C 0 0 0 0 0 0 6.1806 9.5124 -1.2305 C 0 0 0 0 0 0 4.8611 9.0553 -1.0516 C 0 0 0 0 0 0 4.0484 8.7307 -2.1642 C 0 0 0 0 0 0 4.6086 8.8621 -3.4588 C 0 0 0 0 0 0 5.9288 9.3190 -3.6356 C 0 0 0 0 0 0 2.7103 8.2549 -1.9572 N 0 0 0 0 0 0 2.2767 7.7110 -0.6730 C 0 0 0 0 0 0 0.8798 7.1018 -0.8996 C 0 0 1 0 0 0 0.2052 7.4220 -0.1044 H 0 0 0 0 0 0 0.4220 7.6825 -2.2442 C 0 0 0 0 0 0 1.6763 8.3131 -2.8201 C 0 0 0 0 0 0 1.6648 8.8332 -3.9348 O 0 0 0 0 0 0 0.9201 5.5690 -0.9504 C 0 0 0 0 0 0 1.6669 5.0191 -1.7557 O 0 0 0 0 0 0 0.1167 4.9280 -0.0888 N 0 0 0 0 0 0 -0.0868 3.5418 0.1261 C 0 0 0 0 0 0 0.5657 2.5032 -0.5803 C 0 0 0 0 0 0 0.2798 1.1577 -0.2771 C 0 0 0 0 0 0 -0.6544 0.8412 0.7277 C 0 0 0 0 0 0 -1.3059 1.8710 1.4329 C 0 0 0 0 0 0 -1.0216 3.2178 1.1317 C 0 0 0 0 0 0 -1.6502 4.2249 1.8123 O 0 0 0 0 0 0 9.6240 10.6278 -3.7847 H 0 0 0 0 0 0 8.6483 9.3082 -4.4193 H 0 0 0 0 0 0 8.0504 10.9839 -4.4870 H 0 0 0 0 0 0 6.7828 9.7601 -0.3689 H 0 0 0 0 0 0 4.4894 8.9691 -0.0424 H 0 0 0 0 0 0 4.0422 8.6044 -4.3414 H 0 0 0 0 0 0 6.3023 9.4007 -4.6445 H 0 0 0 0 0 0 2.2201 8.5141 0.0625 H 0 0 0 0 0 0 2.9978 6.9759 -0.3091 H 0 0 0 0 0 0 0.0302 6.9350 -2.9363 H 0 0 0 0 0 0 -0.3382 8.4515 -2.1099 H 0 0 0 0 0 0 -0.4556 5.4914 0.5240 H 0 0 0 0 0 0 1.2866 2.7088 -1.3566 H 0 0 0 0 0 0 0.7805 0.3685 -0.8195 H 0 0 0 0 0 0 -0.8705 -0.1924 0.9565 H 0 0 0 0 0 0 -2.0200 1.6139 2.2009 H 0 0 0 0 0 0 -2.2607 3.9034 2.4587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 M END > ZINC04511285 > 11_R_16_10_13_12 > -4.68028 > 0.000130294 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC04511285-2055 $$$$ ZINC04517021 3D Structure written by MMmdl. 41 42 0 0 1 0 999 V2000 -5.1852 -2.4482 -0.2434 C 0 0 0 0 0 0 -4.4583 -3.6285 -0.8463 C 0 0 0 0 0 0 -5.0015 -4.3667 -1.9069 C 0 0 0 0 0 0 -4.2062 -5.4059 -2.4093 C 0 0 0 0 0 0 -3.0020 -5.6870 -1.8920 N 0 0 0 0 0 0 -2.5977 -4.9256 -0.8867 C 0 0 0 0 0 0 -3.2578 -3.9217 -0.3208 N 0 0 0 0 0 0 -0.9799 -5.3136 -0.2518 S 0 0 0 0 0 0 -0.8747 -4.3442 1.2903 C 0 0 1 0 0 0 -1.8659 -4.2803 1.7384 H 0 0 0 0 0 0 0.0090 -5.0977 2.3038 C 0 0 0 0 0 0 -0.3748 -2.9063 1.0521 C 0 0 0 0 0 0 0.6563 -2.5174 1.6032 O 0 0 0 0 0 0 -1.1027 -2.1214 0.2395 N 0 0 0 0 0 0 -0.8299 -0.7689 -0.1194 C 0 0 0 0 0 0 -0.4465 0.1559 0.8824 C 0 0 0 0 0 0 -0.1806 1.4995 0.5637 C 0 0 0 0 0 0 -0.3040 1.9431 -0.7634 C 0 0 0 0 0 0 -0.6936 1.0390 -1.7684 C 0 0 0 0 0 0 -0.9605 -0.3168 -1.4650 C 0 0 0 0 0 0 -1.3799 -1.2273 -2.5840 C 0 0 0 0 0 0 -2.3605 -1.9558 -2.5069 O 0 0 0 0 0 0 -0.6105 -1.2055 -3.6649 N 0 0 0 0 0 0 -4.6704 -6.2676 -3.5620 C 0 0 0 0 0 0 -5.0850 -2.4490 0.8421 H 0 0 0 0 0 0 -4.7616 -1.5199 -0.6277 H 0 0 0 0 0 0 -6.2464 -2.4725 -0.4894 H 0 0 0 0 0 0 -5.9660 -4.1308 -2.3319 H 0 0 0 0 0 0 -0.3929 -6.0888 2.5126 H 0 0 0 0 0 0 1.0245 -5.2225 1.9258 H 0 0 0 0 0 0 0.0717 -4.5613 3.2514 H 0 0 0 0 0 0 -1.8922 -2.5791 -0.2174 H 0 0 0 0 0 0 -0.3475 -0.1630 1.9104 H 0 0 0 0 0 0 0.1167 2.1877 1.3415 H 0 0 0 0 0 0 -0.1054 2.9767 -1.0084 H 0 0 0 0 0 0 -0.8024 1.3977 -2.7817 H 0 0 0 0 0 0 0.2220 -0.6399 -3.6675 H 0 0 0 0 0 0 -0.8394 -1.8272 -4.4228 H 0 0 0 0 0 0 -5.3618 -7.0301 -3.2045 H 0 0 0 0 0 0 -5.1767 -5.6619 -4.3130 H 0 0 0 0 0 0 -3.8267 -6.7662 -4.0403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 6 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 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 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 M END > ZINC04517021 > 9_S_8_12_11_10 > -130.546 > 0.000120144 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC04517021-2056 $$$$ ZINC04517027 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 4.2110 -3.9165 -2.1752 C 0 0 0 0 0 0 3.9898 -2.7697 -1.1920 C 0 0 0 0 0 0 3.9389 -1.4478 -1.4349 C 0 0 0 0 0 0 3.6984 -0.6764 -0.1455 C 0 0 2 0 0 0 2.3686 0.0828 -0.1303 C 0 0 0 0 0 0 1.1772 -0.5030 -0.6233 C 0 0 0 0 0 0 -0.0317 0.2173 -0.6031 C 0 0 0 0 0 0 -0.0599 1.5272 -0.0912 C 0 0 0 0 0 0 1.1217 2.1147 0.3981 C 0 0 0 0 0 0 2.3364 1.4019 0.3812 C 0 0 0 0 0 0 3.4612 2.0329 0.8630 O 0 0 0 0 0 0 4.7038 1.4806 0.6815 C 0 0 0 0 0 0 4.8739 0.2314 0.1952 C 0 0 0 0 0 0 6.1741 -0.3296 0.0182 C 0 0 0 0 0 0 7.2157 -0.8095 -0.1410 N 0 0 0 0 0 0 5.7115 2.3494 1.0570 N 0 0 0 0 0 0 3.6225 -1.8470 0.8356 C 0 0 0 0 0 0 3.4584 -1.7134 2.0486 O 0 0 0 0 0 0 3.7998 -3.0076 0.1744 N 0 0 0 0 0 0 3.8281 -4.3258 0.8126 C 0 0 0 0 0 0 5.2526 -4.7959 1.0434 C 0 0 0 0 0 0 5.7489 -5.1501 2.2384 C 0 0 0 0 0 0 4.0505 -0.8004 -2.7681 C 0 0 0 0 0 0 4.0947 -1.4140 -3.8342 O 0 0 0 0 0 0 4.0889 0.5377 -2.6843 O 0 0 0 0 0 0 4.1658 1.3092 -3.8700 C 0 0 0 0 0 0 5.1164 -3.7348 -2.7556 H 0 0 0 0 0 0 4.3234 -4.8935 -1.7107 H 0 0 0 0 0 0 3.3760 -3.9738 -2.8742 H 0 0 0 0 0 0 1.1789 -1.5088 -1.0182 H 0 0 0 0 0 0 -0.9382 -0.2357 -0.9784 H 0 0 0 0 0 0 -0.9867 2.0821 -0.0726 H 0 0 0 0 0 0 1.1003 3.1208 0.7904 H 0 0 0 0 0 0 5.4823 3.2312 1.4956 H 0 0 0 0 0 0 6.6857 2.0817 1.1082 H 0 0 0 0 0 0 3.2984 -4.2911 1.7668 H 0 0 0 0 0 0 3.2867 -5.0548 0.2107 H 0 0 0 0 0 0 5.8929 -4.8445 0.1734 H 0 0 0 0 0 0 6.7733 -5.4787 2.3398 H 0 0 0 0 0 0 5.1438 -5.1156 3.1333 H 0 0 0 0 0 0 5.0714 1.0724 -4.4300 H 0 0 0 0 0 0 3.3020 1.1244 -4.5099 H 0 0 0 0 0 0 4.1854 2.3702 -3.6215 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 17 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 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 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 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC04517027 > 4_S_17_3_13_5 > 41.7979 > 0.000111671 > 1 > 4_S_17_3_13_5 > 4_S_17_3_13_5 > ZINC04517027-2057 $$$$ ZINC04517096 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 2.9114 3.5442 -2.1972 C 0 0 0 0 0 0 2.8616 3.6455 -0.6561 C 0 0 0 0 0 0 1.4253 3.3099 -0.1618 C 0 0 0 0 0 0 1.1925 1.8062 -0.1136 C 0 0 0 0 0 0 2.1351 0.8657 -0.1175 C 0 0 0 0 0 0 3.5651 1.1997 -0.1640 C 0 0 0 0 0 0 4.4563 0.3670 -0.3077 O 0 0 0 0 0 0 3.9137 2.6880 -0.0174 C 0 0 0 0 0 0 1.5385 -0.5229 -0.0725 C 0 0 2 0 0 0 1.8646 -1.2732 1.2205 C 0 0 0 0 0 0 1.8086 -0.6336 2.4833 C 0 0 0 0 0 0 2.1134 -1.3476 3.6571 C 0 0 0 0 0 0 2.4763 -2.7045 3.5793 C 0 0 0 0 0 0 2.5335 -3.3446 2.3272 C 0 0 0 0 0 0 2.2302 -2.6383 1.1470 C 0 0 0 0 0 0 2.3091 -3.3160 -0.0490 O 0 0 0 0 0 0 2.2465 -2.6379 -1.2401 C 0 0 0 0 0 0 1.9134 -1.3303 -1.3075 C 0 0 0 0 0 0 1.8397 -0.6402 -2.5540 C 0 0 0 0 0 0 1.7606 -0.0412 -3.5422 N 0 0 0 0 0 0 2.5534 -3.4545 -2.3127 N 0 0 0 0 0 0 0.0524 -0.1297 -0.0729 C 0 0 0 0 0 0 -0.8714 -0.9426 -0.0866 O 0 0 0 0 0 0 -0.0699 1.2161 -0.0776 N 0 0 0 0 0 0 -1.3312 1.9581 -0.0350 C 0 0 0 0 0 0 -1.6441 2.4710 1.3102 C 0 0 0 0 0 0 -1.8876 2.8883 2.4315 C 0 0 0 0 0 0 3.2034 5.0935 -0.2606 C 0 0 0 0 0 0 2.2253 4.2508 -2.6660 H 0 0 0 0 0 0 3.9097 3.7633 -2.5782 H 0 0 0 0 0 0 2.6399 2.5522 -2.5592 H 0 0 0 0 0 0 0.6796 3.8074 -0.7824 H 0 0 0 0 0 0 1.2839 3.6852 0.8531 H 0 0 0 0 0 0 4.8988 2.8605 -0.4518 H 0 0 0 0 0 0 4.0049 2.8935 1.0491 H 0 0 0 0 0 0 1.5271 0.4062 2.5642 H 0 0 0 0 0 0 2.0676 -0.8557 4.6181 H 0 0 0 0 0 0 2.7108 -3.2558 4.4782 H 0 0 0 0 0 0 2.8129 -4.3861 2.2669 H 0 0 0 0 0 0 2.6173 -3.1273 -3.2675 H 0 0 0 0 0 0 2.8232 -4.4169 -2.1618 H 0 0 0 0 0 0 -1.3179 2.7908 -0.7368 H 0 0 0 0 0 0 -2.1599 1.3171 -0.3410 H 0 0 0 0 0 0 -2.1103 3.2472 3.4117 H 0 0 0 0 0 0 3.1916 5.2275 0.8219 H 0 0 0 0 0 0 4.1960 5.3787 -0.6121 H 0 0 0 0 0 0 2.4908 5.8023 -0.6846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 24 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 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 3 0 0 0 27 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04517096 > 9_S_22_5_18_10 > 41.0102 > 8.44799e-05 > 1 > 9_S_22_5_18_10 > 9_S_22_5_18_10 > ZINC04517096-2058 $$$$ ZINC04517145 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 1.6670 5.3731 -2.0925 C 0 0 0 0 0 0 1.4848 4.2054 -1.1263 C 0 0 0 0 0 0 1.5024 2.8855 -1.3844 C 0 0 0 0 0 0 1.2696 2.0888 -0.1092 C 0 0 2 0 0 0 2.4648 1.2181 0.2889 C 0 0 0 0 0 0 3.7925 1.7050 0.2106 C 0 0 0 0 0 0 4.8748 0.8836 0.5773 C 0 0 0 0 0 0 4.6400 -0.4294 1.0240 C 0 0 0 0 0 0 3.3227 -0.9189 1.1015 C 0 0 0 0 0 0 2.2332 -0.1045 0.7359 C 0 0 0 0 0 0 0.9689 -0.6426 0.8220 O 0 0 0 0 0 0 -0.1099 0.0190 0.2920 C 0 0 0 0 0 0 -0.0224 1.2836 -0.1758 C 0 0 0 0 0 0 -1.1582 1.9586 -0.7156 C 0 0 0 0 0 0 -2.0632 2.5279 -1.1601 N 0 0 0 0 0 0 -1.2505 -0.7621 0.3109 N 0 0 0 0 0 0 1.1317 3.2426 0.8848 C 0 0 0 0 0 0 0.9028 3.0886 2.0846 O 0 0 0 0 0 0 1.2594 4.4186 0.2395 N 0 0 0 0 0 0 1.1502 5.7310 0.8836 C 0 0 0 0 0 0 -0.1933 6.3212 0.7465 C 0 0 0 0 0 0 -1.3144 6.7868 0.6176 C 0 0 0 0 0 0 1.7607 2.2578 -2.7065 C 0 0 0 0 0 0 2.1105 2.8776 -3.7108 O 0 0 0 0 0 0 1.5811 0.9288 -2.6845 O 0 0 0 0 0 0 1.8165 0.1733 -3.8596 C 0 0 0 0 0 0 0.9995 5.2526 -2.9465 H 0 0 0 0 0 0 1.4515 6.3488 -1.6626 H 0 0 0 0 0 0 2.6897 5.3896 -2.4705 H 0 0 0 0 0 0 3.9922 2.7113 -0.1283 H 0 0 0 0 0 0 5.8856 1.2614 0.5178 H 0 0 0 0 0 0 5.4686 -1.0617 1.3079 H 0 0 0 0 0 0 3.1424 -1.9273 1.4434 H 0 0 0 0 0 0 -2.1685 -0.4112 0.0711 H 0 0 0 0 0 0 -1.2380 -1.6660 0.7637 H 0 0 0 0 0 0 1.3573 5.6472 1.9519 H 0 0 0 0 0 0 1.8927 6.4255 0.4926 H 0 0 0 0 0 0 -2.2994 7.1811 0.5014 H 0 0 0 0 0 0 1.1592 0.4965 -4.6678 H 0 0 0 0 0 0 2.8512 0.2795 -4.1883 H 0 0 0 0 0 0 1.6267 -0.8823 -3.6661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 4 17 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 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 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 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 3 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 M END > ZINC04517145 > 4_S_17_3_13_5 > 36.2742 > 0.000200673 > 1 > 4_S_17_3_13_5 > 4_S_17_3_13_5 > ZINC04517145-2059 $$$$ ZINC04531388 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -2.4138 4.7384 2.1369 C 0 0 0 0 0 0 -2.3578 3.2812 1.9966 N 0 0 0 0 0 0 -2.7635 2.4715 3.0830 C 0 0 0 0 0 0 -2.7011 1.1348 2.9254 C 0 0 0 0 0 0 -2.2454 0.4765 1.7159 C 0 0 0 0 0 0 -2.2196 -0.7541 1.6568 O 0 0 0 0 0 0 -1.8755 1.3371 0.7233 N 0 0 0 0 0 0 -1.9172 2.7150 0.8250 C 0 0 0 0 0 0 -1.5659 3.4308 -0.1177 O 0 0 0 0 0 0 -1.3955 0.7727 -0.5522 C 0 0 0 0 0 0 -3.1440 0.5764 4.1066 N 0 0 0 0 0 0 -3.2314 -0.4050 4.3339 H 0 0 0 0 0 0 -3.4519 1.6038 4.9211 C 0 0 0 0 0 0 -3.2417 2.8042 4.3519 N 0 0 0 0 0 0 -3.9593 1.3075 6.2740 C 0 0 0 0 0 0 -4.1027 0.1036 6.6995 N 0 0 0 0 0 0 -4.5887 -0.1867 7.9838 C 0 0 0 0 0 0 -5.9757 -0.3471 8.1890 C 0 0 0 0 0 0 -6.4764 -0.6409 9.4721 C 0 0 0 0 0 0 -5.5907 -0.7844 10.5572 C 0 0 0 0 0 0 -4.2040 -0.6417 10.3588 C 0 0 0 0 0 0 -3.7018 -0.3498 9.0757 C 0 0 0 0 0 0 -2.3804 -0.2338 8.8841 N 0 0 0 0 0 0 -4.2858 2.4765 7.0838 C 0 0 0 0 0 0 -4.5669 3.4192 7.8088 C 0 0 0 0 0 0 -1.4225 5.1727 2.0010 H 0 0 0 0 0 0 -3.0773 5.1683 1.3854 H 0 0 0 0 0 0 -2.7785 5.0507 3.1156 H 0 0 0 0 0 0 -1.3794 -0.3176 -0.5871 H 0 0 0 0 0 0 -0.3786 1.1111 -0.7571 H 0 0 0 0 0 0 -2.0287 1.1064 -1.3759 H 0 0 0 0 0 0 -6.6603 -0.2394 7.3609 H 0 0 0 0 0 0 -7.5400 -0.7562 9.6226 H 0 0 0 0 0 0 -5.9735 -1.0082 11.5422 H 0 0 0 0 0 0 -3.5340 -0.7575 11.1978 H 0 0 0 0 0 0 -2.0973 -0.2981 7.9172 H 0 0 0 0 0 0 -1.7655 -0.6994 9.5331 H 0 0 0 0 0 0 -4.8047 4.2376 8.4492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 14 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 36 1 0 0 0 23 37 1 0 0 0 24 25 3 0 0 0 25 38 1 0 0 0 M END > ZINC04531388 > -0.0251333 > 0.000121846 > 1 > ZINC04531388-2060 $$$$ ZINC04618467 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4242 0.4103 1.1000 C 0 0 0 0 0 0 -0.5638 -0.5361 0.4835 O 0 0 0 0 0 0 0.6145 -0.8552 1.1277 C 0 0 0 0 0 0 1.0456 -0.2823 2.3502 C 0 0 0 0 0 0 2.2668 -0.6718 2.9422 C 0 0 0 0 0 0 3.0684 -1.6373 2.2946 C 0 0 0 0 0 0 2.6506 -2.2118 1.0803 C 0 0 0 0 0 0 1.4301 -1.8188 0.5054 C 0 0 0 0 0 0 1.0129 -2.3626 -0.6699 O 0 0 0 0 0 0 2.6746 -0.0329 4.2061 C 0 0 0 0 0 0 3.1891 -0.5766 5.3320 C 0 0 0 0 0 0 3.3609 -1.9946 5.6433 C 0 0 0 0 0 0 3.0455 -2.9549 4.9489 O 0 0 0 0 0 0 3.9113 -2.1763 6.8430 N 0 0 0 0 0 0 4.2078 -1.0932 7.6248 C 0 0 0 0 0 0 4.7344 -1.2800 8.7892 N 0 0 0 0 0 0 5.0344 -0.1406 9.5368 C 0 0 0 0 0 0 4.3239 0.1312 10.7219 C 0 0 0 0 0 0 4.6486 1.2803 11.4609 C 0 0 0 0 0 0 5.6814 2.1100 10.9944 C 0 0 0 0 0 0 6.3790 1.8559 9.8718 N 0 0 0 0 0 0 6.0704 0.7496 9.1713 C 0 0 0 0 0 0 3.7134 0.3854 6.7146 S 0 0 0 0 0 0 -0.9413 1.3836 1.1977 H 0 0 0 0 0 0 -2.3130 0.5446 0.4834 H 0 0 0 0 0 0 -1.7536 0.0693 2.0825 H 0 0 0 0 0 0 0.4481 0.4595 2.8562 H 0 0 0 0 0 0 4.0103 -1.9455 2.7236 H 0 0 0 0 0 0 3.2643 -2.9537 0.5913 H 0 0 0 0 0 0 0.1718 -1.9847 -0.8879 H 0 0 0 0 0 0 2.6155 1.0454 4.1839 H 0 0 0 0 0 0 4.0842 -3.1105 7.1741 H 0 0 0 0 0 0 3.5366 -0.5284 11.0572 H 0 0 0 0 0 0 4.1203 1.5211 12.3711 H 0 0 0 0 0 0 5.9557 3.0018 11.5386 H 0 0 0 0 0 0 6.6580 0.5754 8.2815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 M END > ZINC04618467 > -42.5285 > 6.20838e-05 > 1 > ZINC04618467-2061 $$$$ ZINC04618623 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -4.4979 5.5399 2.7404 C 0 0 0 0 0 0 -3.3557 6.1202 1.8794 C 0 0 0 0 0 0 -2.5757 7.1463 2.7193 C 0 0 0 0 0 0 -3.8934 6.8211 0.6136 C 0 0 0 0 0 0 -2.3771 5.1224 1.5565 O 0 0 0 0 0 0 -2.6280 4.0164 0.8196 C 0 0 0 0 0 0 -3.7119 3.7127 0.3274 O 0 0 0 0 0 0 -1.4546 3.2995 0.7239 N 0 0 0 0 0 0 -1.2455 2.0316 0.0269 C 0 0 2 0 0 0 -1.6669 2.0325 -1.4479 C 0 0 0 0 0 0 -1.2464 2.8895 -2.4755 C 0 0 0 0 0 0 -1.7733 2.6458 -3.7603 C 0 0 0 0 0 0 -2.6821 1.5784 -3.9451 C 0 0 0 0 0 0 -3.0830 0.7556 -2.9542 N 0 0 0 0 0 0 -2.5833 1.0199 -1.7330 C 0 0 0 0 0 0 -2.8703 0.3016 -0.4970 C 0 0 0 0 0 0 -2.1268 0.8839 0.5297 C 0 0 0 0 0 0 -2.2474 0.3848 1.8349 C 0 0 0 0 0 0 -3.1172 -0.7098 2.0180 C 0 0 0 0 0 0 -3.8117 -1.2360 0.9044 C 0 0 0 0 0 0 -3.6916 -0.7544 -0.3499 N 0 0 0 0 0 0 0.2415 1.6311 0.1568 C 0 0 0 0 0 0 0.9938 2.2724 0.8945 O 0 0 0 0 0 0 0.6682 0.5751 -0.5513 N 0 0 0 0 0 0 2.0009 0.1612 -0.4947 N 0 0 0 0 0 0 -4.1100 5.0259 3.6202 H 0 0 0 0 0 0 -5.1680 6.3269 3.0871 H 0 0 0 0 0 0 -5.1083 4.8267 2.1859 H 0 0 0 0 0 0 -1.7444 7.5712 2.1554 H 0 0 0 0 0 0 -3.2143 7.9719 3.0352 H 0 0 0 0 0 0 -2.1604 6.6897 3.6185 H 0 0 0 0 0 0 -4.4846 6.1485 -0.0083 H 0 0 0 0 0 0 -4.5386 7.6608 0.8730 H 0 0 0 0 0 0 -3.0805 7.2079 -0.0016 H 0 0 0 0 0 0 -0.6472 3.6858 1.1949 H 0 0 0 0 0 0 -0.5470 3.6921 -2.2916 H 0 0 0 0 0 0 -1.4919 3.2676 -4.5973 H 0 0 0 0 0 0 -3.0920 1.3777 -4.9240 H 0 0 0 0 0 0 -1.6950 0.8152 2.6575 H 0 0 0 0 0 0 -3.2575 -1.1430 2.9973 H 0 0 0 0 0 0 -4.4795 -2.0757 1.0285 H 0 0 0 0 0 0 0.0249 0.0896 -1.1617 H 0 0 0 0 0 0 2.5511 0.9336 -0.1159 H 0 0 0 0 0 0 2.0839 -0.6166 0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 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 39 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC04618623 > 9_ANS_8_10_17_22 > -50.1343 > 6.99207e-05 > 1 > 9_ANS_8_10_17_22 > 9_ANS_8_10_17_22 > ZINC04618623-2062 $$$$ ZINC04622860 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 3.0882 11.1298 -7.3093 C 0 0 0 0 0 0 3.3278 10.4845 -5.9600 C 0 0 0 0 0 0 4.6003 9.9791 -5.6320 C 0 0 0 0 0 0 4.8197 9.3882 -4.3745 C 0 0 0 0 0 0 3.7712 9.2939 -3.4357 C 0 0 0 0 0 0 2.4856 9.7927 -3.7613 C 0 0 0 0 0 0 2.2770 10.3960 -5.0251 C 0 0 0 0 0 0 1.4669 9.6937 -2.7756 N 0 0 0 0 0 0 0.1304 9.7401 -2.9059 C 0 0 0 0 0 0 -0.4784 9.9029 -3.9607 O 0 0 0 0 0 0 -0.6528 9.5334 -1.6110 C 0 0 0 0 0 0 -0.5777 8.1331 -1.1706 N 0 0 0 0 0 0 -1.5497 7.2112 -1.7709 C 0 0 0 0 0 0 0.3579 7.7699 -0.2607 C 0 0 0 0 0 0 1.3073 8.5026 0.0242 O 0 0 0 0 0 0 0.2810 6.4057 0.3704 C 0 0 0 0 0 0 -0.9038 5.9472 1.0000 C 0 0 0 0 0 0 -0.9461 4.6771 1.6117 C 0 0 0 0 0 0 0.2125 3.8823 1.6039 C 0 0 0 0 0 0 1.4275 4.3280 1.0003 C 0 0 0 0 0 0 1.4419 5.5983 0.3953 C 0 0 0 0 0 0 2.4307 3.3812 1.1238 N 0 0 0 0 0 0 1.8115 2.4076 1.7842 C 0 0 0 0 0 0 0.5236 2.6269 2.0961 N 0 0 0 0 0 0 -0.0667 1.9820 2.5954 H 0 0 0 0 0 0 4.0411 8.6462 -2.0869 C 0 0 0 0 0 0 3.7758 10.7377 -8.0591 H 0 0 0 0 0 0 2.0712 10.9386 -7.6537 H 0 0 0 0 0 0 3.2307 12.2083 -7.2407 H 0 0 0 0 0 0 5.4134 10.0449 -6.3406 H 0 0 0 0 0 0 5.8016 9.0065 -4.1359 H 0 0 0 0 0 0 1.3145 10.8053 -5.2925 H 0 0 0 0 0 0 1.7898 9.4761 -1.8414 H 0 0 0 0 0 0 -1.6952 9.8033 -1.7847 H 0 0 0 0 0 0 -0.2961 10.2303 -0.8499 H 0 0 0 0 0 0 -2.4431 7.1330 -1.1518 H 0 0 0 0 0 0 -1.8631 7.5575 -2.7569 H 0 0 0 0 0 0 -1.1329 6.2121 -1.9092 H 0 0 0 0 0 0 -1.7823 6.5778 1.0241 H 0 0 0 0 0 0 -1.8506 4.3289 2.0868 H 0 0 0 0 0 0 2.3598 5.9524 -0.0481 H 0 0 0 0 0 0 2.3235 1.4931 2.0523 H 0 0 0 0 0 0 3.3893 7.7844 -1.9404 H 0 0 0 0 0 0 5.0720 8.3005 -2.0090 H 0 0 0 0 0 0 3.8651 9.3556 -1.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 M END > ZINC04622860 > -9.49958 > 0.000120239 > 1 > ZINC04622860-2063 $$$$ ZINC04627346 3D Structure written by MMmdl. 42 43 0 0 1 0 999 V2000 1.0845 0.6954 0.6491 C 0 0 0 0 0 0 0.0131 1.4259 1.4957 C 0 0 0 0 0 0 0.5407 2.8623 1.6954 C 0 0 0 0 0 0 -1.2640 1.4444 0.6265 C 0 0 0 0 0 0 -0.2551 0.7328 2.8652 C 0 0 0 0 0 0 0.5039 -0.4118 3.2323 C 0 0 0 0 0 0 0.2768 -1.1036 4.4355 C 0 0 0 0 0 0 -0.7311 -0.6743 5.3117 C 0 0 0 0 0 0 -1.4909 0.4591 4.9817 C 0 0 0 0 0 0 -1.2534 1.1825 3.7887 C 0 0 0 0 0 0 -2.0638 2.3018 3.5514 N 0 0 0 0 0 0 -1.9035 3.3773 4.2494 C 0 0 0 0 0 0 -2.6987 4.4897 4.0642 N 0 0 0 0 0 0 -3.7108 4.5377 3.1768 C 0 0 0 0 0 0 -4.5860 4.6397 2.4266 N 0 0 0 0 0 0 -0.9078 3.5195 5.1981 N 0 0 0 0 0 0 -0.5535 4.5164 6.0280 C 0 0 0 0 0 0 0.7312 5.0862 5.9478 C 0 0 0 0 0 0 1.0645 6.1257 6.8315 C 0 0 0 0 0 0 0.1026 6.5530 7.7628 C 0 0 0 0 0 0 -1.1266 6.0099 7.8496 N 0 0 0 0 0 0 -1.4391 5.0039 7.0122 C 0 0 0 0 0 0 -0.9841 -1.3911 6.5504 C 0 0 0 0 0 0 -1.1831 -1.9607 7.5376 N 0 0 0 0 0 0 0.7933 -0.3324 0.4284 H 0 0 0 0 0 0 2.0556 0.6798 1.1450 H 0 0 0 0 0 0 1.2364 1.1885 -0.3118 H 0 0 0 0 0 0 0.8254 3.3156 0.7456 H 0 0 0 0 0 0 -0.2018 3.5240 2.1322 H 0 0 0 0 0 0 1.4181 2.8741 2.3420 H 0 0 0 0 0 0 -1.6608 0.4376 0.4931 H 0 0 0 0 0 0 -2.0613 2.0498 1.0528 H 0 0 0 0 0 0 -1.0681 1.8544 -0.3643 H 0 0 0 0 0 0 1.2789 -0.8089 2.5979 H 0 0 0 0 0 0 0.8701 -1.9750 4.6747 H 0 0 0 0 0 0 -2.2729 0.7843 5.6543 H 0 0 0 0 0 0 -2.4986 5.3343 4.5699 H 0 0 0 0 0 0 -0.2373 2.7609 5.1773 H 0 0 0 0 0 0 1.4482 4.7409 5.2168 H 0 0 0 0 0 0 2.0386 6.5908 6.7981 H 0 0 0 0 0 0 0.3252 7.3527 8.4539 H 0 0 0 0 0 0 -2.4309 4.5884 7.1179 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 23 24 3 0 0 0 M END > ZINC04627346 > -50.8265 > 5.32947e-05 > 1 > ZINC04627346-2064 $$$$ ZINC04633254 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 11.9489 1.2582 0.4686 C 0 0 0 0 0 0 11.1984 1.4112 -0.7270 O 0 0 0 0 0 0 9.8916 1.8343 -0.6240 C 0 0 0 0 0 0 9.1762 1.9890 -1.8277 C 0 0 0 0 0 0 7.8351 2.4164 -1.8222 C 0 0 0 0 0 0 7.1876 2.6971 -0.5993 C 0 0 0 0 0 0 7.8967 2.5456 0.6126 C 0 0 0 0 0 0 9.2382 2.1174 0.6014 C 0 0 0 0 0 0 5.8260 3.1280 -0.5877 N 0 0 0 0 0 0 4.8633 2.1835 -0.3610 C 0 0 0 0 0 0 5.1524 0.9914 -0.1989 O 0 0 0 0 0 0 3.4822 2.6663 -0.3262 C 0 0 0 0 0 0 2.5199 1.7966 0.0752 C 0 0 0 0 0 0 1.1414 2.0929 0.4163 C 0 0 0 0 0 0 0.1218 1.4858 -0.2117 N 0 0 0 0 0 0 0.2194 0.8350 -0.9727 H 0 0 0 0 0 0 -1.0427 1.9522 0.3721 C 0 0 0 0 0 0 -2.4114 1.7169 0.1528 C 0 0 0 0 0 0 -3.3545 2.3809 0.9632 C 0 0 0 0 0 0 -2.9233 3.2639 1.9764 C 0 0 0 0 0 0 -1.5460 3.4914 2.1884 C 0 0 0 0 0 0 -0.5836 2.8409 1.3895 C 0 0 0 0 0 0 0.7994 2.9046 1.4150 N 0 0 0 0 0 0 3.3121 4.1019 -0.6596 C 0 0 0 0 0 0 4.2530 4.9147 -0.8811 N 0 0 0 0 0 0 5.5730 4.4605 -0.8073 C 0 0 0 0 0 0 6.4939 5.2620 -0.9580 O 0 0 0 0 0 0 2.0126 4.5202 -0.8095 O 0 0 0 0 0 0 12.0367 2.2025 1.0076 H 0 0 0 0 0 0 11.5062 0.5067 1.1236 H 0 0 0 0 0 0 12.9568 0.9260 0.2203 H 0 0 0 0 0 0 9.6659 1.7776 -2.7667 H 0 0 0 0 0 0 7.3103 2.5298 -2.7591 H 0 0 0 0 0 0 7.4149 2.7560 1.5560 H 0 0 0 0 0 0 9.7437 2.0139 1.5486 H 0 0 0 0 0 0 2.8054 0.7822 0.3162 H 0 0 0 0 0 0 -2.7399 1.0401 -0.6209 H 0 0 0 0 0 0 -4.4127 2.2136 0.8109 H 0 0 0 0 0 0 -3.6522 3.7687 2.5958 H 0 0 0 0 0 0 -1.2115 4.1633 2.9631 H 0 0 0 0 0 0 2.0730 5.4597 -0.8939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 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 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 41 1 0 0 0 M END > ZINC04633254 > -21.8503 > 0.000122038 > 1 > ZINC04633254-2065 $$$$ ZINC03890841 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -1.6428 0.1833 -0.6865 C 0 0 0 0 0 0 -0.6240 1.2481 -0.3472 C 0 0 0 0 0 0 0.6856 0.8771 0.0584 C 0 0 0 0 0 0 1.6120 1.8442 0.3730 C 0 0 0 0 0 0 1.2352 3.1482 0.2865 N 0 0 0 0 0 0 -0.0762 3.4878 -0.1154 C 0 0 0 0 0 0 -0.9667 2.5299 -0.4354 N 0 0 0 0 0 0 -0.0937 4.8644 -0.0894 C 0 0 0 0 0 0 1.1955 5.2627 0.3386 C 0 0 0 0 0 0 2.0123 4.2555 0.5526 N 0 0 0 0 0 0 -1.2237 5.7663 -0.3848 C 0 0 0 0 0 0 -2.3808 5.4182 0.0616 N 0 0 0 0 0 0 -3.3614 6.3640 -0.2981 O 0 0 0 0 0 0 -4.5864 6.0485 0.1872 C 0 0 0 0 0 0 -4.8620 5.0724 0.8870 O 0 0 0 0 0 0 -5.4548 7.0372 -0.2469 N 0 0 0 0 0 0 -6.8475 7.1780 -0.0063 C 0 0 0 0 0 0 -7.4476 8.3947 -0.3965 C 0 0 0 0 0 0 -8.8256 8.6100 -0.2007 C 0 0 0 0 0 0 -9.6194 7.6063 0.3845 C 0 0 0 0 0 0 -9.0323 6.3870 0.7708 C 0 0 0 0 0 0 -7.6543 6.1701 0.5757 C 0 0 0 0 0 0 -0.9195 6.8989 -1.1163 N 0 0 0 0 0 0 3.0266 1.5171 0.8129 C 0 0 0 0 0 0 -1.7545 -0.5148 0.1429 H 0 0 0 0 0 0 -2.6182 0.6285 -0.8877 H 0 0 0 0 0 0 -1.3318 -0.3713 -1.5715 H 0 0 0 0 0 0 0.9544 -0.1726 0.1241 H 0 0 0 0 0 0 1.5411 6.2738 0.5011 H 0 0 0 0 0 0 -5.0016 7.7589 -0.7794 H 0 0 0 0 0 0 -6.8548 9.1771 -0.8468 H 0 0 0 0 0 0 -9.2735 9.5462 -0.4998 H 0 0 0 0 0 0 -10.6768 7.7695 0.5358 H 0 0 0 0 0 0 -9.6378 5.6119 1.2174 H 0 0 0 0 0 0 -7.2444 5.2185 0.8779 H 0 0 0 0 0 0 -0.0441 7.0623 -1.5858 H 0 0 0 0 0 0 -1.6485 7.5394 -1.3911 H 0 0 0 0 0 0 3.7461 1.9621 0.1251 H 0 0 0 0 0 0 3.2127 1.9229 1.8078 H 0 0 0 0 0 0 3.1986 0.4417 0.8427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 36 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03890841 > -14.893 > 0.00013908 > 1 > ZINC03890841-2066 $$$$ ZINC03969632 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -1.0396 6.3835 0.7770 C 0 0 0 0 0 0 0.2334 5.5780 0.5092 C 0 0 0 0 0 0 1.4860 6.1226 0.3488 C 0 0 0 0 0 0 1.7182 7.6046 0.4451 C 0 0 0 0 0 0 0.9270 8.3979 0.9562 O 0 0 0 0 0 0 3.0180 8.2258 -0.0824 C 0 0 0 0 0 0 3.7344 7.3819 -1.1516 C 0 0 0 0 0 0 3.9629 5.9791 -0.5611 C 0 0 0 0 0 0 2.7034 5.3036 -0.0007 C 0 0 0 0 0 0 2.7998 4.0879 0.1656 O 0 0 0 0 0 0 5.1022 8.0224 -1.4561 C 0 0 0 0 0 0 2.9289 7.3216 -2.4721 C 0 0 0 0 0 0 -0.0157 4.2117 0.3293 N 0 0 0 0 0 0 -0.2270 3.3637 1.2882 C 0 0 0 0 0 0 -0.2283 3.8003 2.5873 N 0 0 0 0 0 0 -0.4806 1.9939 1.1899 N 0 0 0 0 0 0 -0.4297 1.3555 0.0632 C 0 0 0 0 0 0 -0.6655 0.0067 -0.1325 N 0 0 0 0 0 0 -0.8974 -0.6639 0.5796 H 0 0 0 0 0 0 -0.5155 -0.3092 -1.4140 C 0 0 0 0 0 0 -0.6438 -1.5366 -2.0848 C 0 0 0 0 0 0 -0.4123 -1.5376 -3.4803 C 0 0 0 0 0 0 -0.0654 -0.3407 -4.1590 C 0 0 0 0 0 0 0.0566 0.8803 -3.4547 C 0 0 0 0 0 0 -0.1775 0.8613 -2.0702 C 0 0 0 0 0 0 -0.1249 1.8881 -1.1708 O 0 0 0 0 0 0 -1.9297 5.7530 0.7541 H 0 0 0 0 0 0 -1.0017 6.8625 1.7556 H 0 0 0 0 0 0 -1.1777 7.1530 0.0167 H 0 0 0 0 0 0 3.6740 8.3822 0.7744 H 0 0 0 0 0 0 2.7903 9.2161 -0.4785 H 0 0 0 0 0 0 4.6874 6.0286 0.2522 H 0 0 0 0 0 0 4.3966 5.3215 -1.3154 H 0 0 0 0 0 0 5.6606 7.4402 -2.1907 H 0 0 0 0 0 0 4.9906 9.0312 -1.8563 H 0 0 0 0 0 0 5.7219 8.0949 -0.5612 H 0 0 0 0 0 0 1.9440 6.8689 -2.3542 H 0 0 0 0 0 0 2.7739 8.3190 -2.8860 H 0 0 0 0 0 0 3.4559 6.7378 -3.2282 H 0 0 0 0 0 0 -0.3772 3.1587 3.3462 H 0 0 0 0 0 0 -0.0902 4.7579 2.8541 H 0 0 0 0 0 0 -0.9074 -2.4442 -1.5624 H 0 0 0 0 0 0 -0.5001 -2.4602 -4.0354 H 0 0 0 0 0 0 0.1085 -0.3602 -5.2251 H 0 0 0 0 0 0 0.3210 1.7992 -3.9563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 8 33 1 0 0 0 9 10 2 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03969632 > 33.301 > 0.000106128 > 1 > ZINC03969632-2067 $$$$ ZINC03971750 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -3.0922 3.2967 2.6710 C 0 0 0 0 0 0 -2.9275 2.7095 1.2870 C 0 0 0 0 0 0 -1.6985 2.1426 0.8803 C 0 0 0 0 0 0 -1.6586 1.6098 -0.4193 C 0 0 0 0 0 0 -2.7680 1.6482 -1.2360 C 0 0 0 0 0 0 -3.9446 2.2413 -0.7524 C 0 0 0 0 0 0 -4.0235 2.7608 0.4932 N 0 0 0 0 0 0 -5.4289 2.3619 -1.6915 S 0 0 0 0 0 0 -6.5305 1.1948 -0.8449 C 0 0 0 0 0 0 -6.0487 -0.2452 -0.8538 C 0 0 0 0 0 0 -6.1897 -0.9763 0.1980 N 0 0 0 0 0 0 -5.6566 -2.2656 -0.0160 O 0 0 0 0 0 0 -5.6315 -3.0185 1.1198 C 0 0 0 0 0 0 -6.0079 -2.6358 2.2321 O 0 0 0 0 0 0 -5.0740 -4.3844 0.8829 C 0 0 0 0 0 0 -4.6810 -4.8248 -0.4055 C 0 0 0 0 0 0 -4.1579 -6.1201 -0.5911 C 0 0 0 0 0 0 -4.0215 -6.9903 0.5065 C 0 0 0 0 0 0 -4.4095 -6.5652 1.7906 C 0 0 0 0 0 0 -4.9327 -5.2705 1.9764 C 0 0 0 0 0 0 -5.4712 -0.6189 -2.0520 N 0 0 0 0 0 0 -2.4272 0.9865 -2.5031 C 0 0 0 0 0 0 -3.1654 0.7750 -3.4637 O 0 0 0 0 0 0 -1.1272 0.5969 -2.4052 O 0 0 0 0 0 0 -0.5400 0.9336 -1.1479 C 0 0 0 0 0 0 -3.7029 4.1993 2.6339 H 0 0 0 0 0 0 -3.5844 2.5771 3.3251 H 0 0 0 0 0 0 -2.1275 3.5573 3.1059 H 0 0 0 0 0 0 -0.8399 2.1118 1.5358 H 0 0 0 0 0 0 -6.6495 1.5324 0.1862 H 0 0 0 0 0 0 -7.5170 1.2429 -1.3052 H 0 0 0 0 0 0 -4.7787 -4.1800 -1.2660 H 0 0 0 0 0 0 -3.8630 -6.4476 -1.5776 H 0 0 0 0 0 0 -3.6217 -7.9839 0.3637 H 0 0 0 0 0 0 -4.3079 -7.2318 2.6349 H 0 0 0 0 0 0 -5.2281 -4.9572 2.9686 H 0 0 0 0 0 0 -5.2676 0.0409 -2.7955 H 0 0 0 0 0 0 -5.0856 -1.5344 -2.2111 H 0 0 0 0 0 0 -0.2125 0.0391 -0.6177 H 0 0 0 0 0 0 0.3055 1.6089 -1.2797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 25 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 36 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03971750 > -35.2129 > 9.75887e-05 > 1 > ZINC03971750-2068 $$$$ ZINC04436478 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -14.4057 3.9564 0.4197 C 0 0 0 0 0 0 -13.1184 3.3693 0.2939 O 0 0 0 0 0 0 -12.0248 4.2050 0.2472 C 0 0 0 0 0 0 -12.0960 5.6191 0.3144 C 0 0 0 0 0 0 -10.9205 6.3939 0.2586 C 0 0 0 0 0 0 -9.6638 5.7716 0.1355 C 0 0 0 0 0 0 -9.5887 4.3720 0.0687 C 0 0 0 0 0 0 -10.7615 3.5926 0.1240 C 0 0 0 0 0 0 -8.2638 3.7815 -0.0599 C 0 0 0 0 0 0 -7.1292 4.5251 -0.1177 C 0 0 0 0 0 0 -7.2578 6.0364 -0.0331 C 0 0 0 0 0 0 -6.3140 6.8236 -0.0599 O 0 0 0 0 0 0 -8.5297 6.5440 0.0838 O 0 0 0 0 0 0 -5.8190 3.8655 -0.2440 C 0 0 0 0 0 0 -4.6862 4.4959 -0.3042 N 0 0 0 0 0 0 -3.5944 3.6875 -0.1896 N 0 0 0 0 0 0 -2.3276 4.0653 -0.4157 C 0 0 0 0 0 0 -1.9982 5.1707 -0.8428 O 0 0 0 0 0 0 -1.2918 3.0404 -0.0495 C 0 0 0 0 0 0 -1.5440 1.6543 -0.1636 C 0 0 0 0 0 0 -0.5196 0.7569 0.1813 C 0 0 0 0 0 0 0.6907 1.1486 0.6169 N 0 0 0 0 0 0 0.9357 2.4693 0.7114 C 0 0 0 0 0 0 -0.0171 3.4466 0.3897 C 0 0 0 0 0 0 -5.8500 2.4716 -0.3409 N 0 0 0 0 0 0 -15.1594 3.1693 0.4433 H 0 0 0 0 0 0 -14.4957 4.5260 1.3456 H 0 0 0 0 0 0 -14.6332 4.6045 -0.4278 H 0 0 0 0 0 0 -13.0390 6.1354 0.4089 H 0 0 0 0 0 0 -10.9815 7.4713 0.3106 H 0 0 0 0 0 0 -10.7044 2.5155 0.0726 H 0 0 0 0 0 0 -8.2596 2.7062 -0.1024 H 0 0 0 0 0 0 -3.7744 2.7852 0.2181 H 0 0 0 0 0 0 -2.4836 1.2714 -0.5277 H 0 0 0 0 0 0 -0.6772 -0.3087 0.1019 H 0 0 0 0 0 0 1.9199 2.7537 1.0534 H 0 0 0 0 0 0 0.2230 4.4979 0.4728 H 0 0 0 0 0 0 -5.1666 1.9964 -0.9089 H 0 0 0 0 0 0 -6.7159 1.9582 -0.3126 H 0 0 0 0 0 0 1 2 1 0 0 0 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 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 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 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 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 25 39 1 0 0 0 M END > ZINC04436478 > -11.4983 > 0.000121594 > 1 > ZINC04436478-2069 $$$$