ZINC00579735 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.4660 1.5063 -1.2609 C 0 0 0 0 0 0 -0.3146 1.2892 -0.2736 C 0 0 0 0 0 0 -0.7069 1.6775 1.1234 C 0 0 0 0 0 0 -0.4803 2.8764 1.8455 C 0 0 0 0 0 0 0.2001 4.1440 1.4922 C 0 0 0 0 0 0 0.7518 4.3482 0.4148 O 0 0 0 0 0 0 0.1412 5.0475 2.4842 N 0 0 0 0 0 0 0.5644 5.9390 2.2889 H 0 0 0 0 0 0 -0.4876 4.8312 3.7334 C 0 0 0 0 0 0 -1.0740 3.6993 4.0385 N 0 0 0 0 0 0 -1.0637 2.7278 3.0534 C 0 0 0 0 0 0 -1.6318 1.4710 3.0704 N 0 0 0 0 0 0 -1.4171 0.8370 1.8788 N 0 0 0 0 0 0 -2.4188 0.8406 4.1216 C 0 0 0 0 0 0 -2.0136 -0.6026 4.4376 C 0 0 0 0 0 0 -3.2241 -1.1795 5.1801 C 0 0 0 0 0 0 -4.4454 -0.3788 4.6952 C 0 0 0 0 0 0 -3.9050 0.7245 3.7741 C 0 0 0 0 0 0 -0.4792 5.9377 4.7401 C 0 0 0 0 0 0 0.7620 6.5175 5.0854 C 0 0 0 0 0 0 0.8221 7.5459 6.0451 C 0 0 0 0 0 0 -0.3538 8.0004 6.6689 C 0 0 0 0 0 0 -1.5972 7.4353 6.3160 C 0 0 0 0 0 0 -1.6769 6.3974 5.3518 C 0 0 0 0 0 0 -2.8736 5.8325 4.9569 O 0 0 0 0 0 0 -4.0403 6.0748 5.7304 C 0 0 0 0 0 0 -5.1470 5.1574 5.2086 C 0 0 0 0 0 0 -0.2664 9.0397 7.6146 N 0 0 0 0 0 0 0.4530 10.2295 7.6314 C 0 0 0 0 0 0 0.1438 10.8274 8.8332 C 0 0 0 0 0 0 -0.7379 10.0143 9.5468 N 0 0 0 0 0 0 -0.9388 8.9619 8.7701 C 0 0 0 0 0 0 -2.3368 0.9139 -0.9780 H 0 0 0 0 0 0 -1.7664 2.5541 -1.2839 H 0 0 0 0 0 0 -1.1754 1.2170 -2.2705 H 0 0 0 0 0 0 -0.0107 0.2422 -0.2940 H 0 0 0 0 0 0 0.5562 1.8613 -0.5943 H 0 0 0 0 0 0 -2.3157 1.4368 5.0296 H 0 0 0 0 0 0 -1.8565 -1.1668 3.5170 H 0 0 0 0 0 0 -1.0932 -0.6604 5.0189 H 0 0 0 0 0 0 -3.0990 -1.0433 6.2551 H 0 0 0 0 0 0 -3.3344 -2.2493 4.9986 H 0 0 0 0 0 0 -4.9696 0.0556 5.5473 H 0 0 0 0 0 0 -5.1574 -1.0126 4.1650 H 0 0 0 0 0 0 -4.4334 1.6706 3.8928 H 0 0 0 0 0 0 -4.0189 0.4148 2.7336 H 0 0 0 0 0 0 1.6775 6.1656 4.6313 H 0 0 0 0 0 0 1.7691 7.9863 6.3198 H 0 0 0 0 0 0 -2.4814 7.8328 6.7879 H 0 0 0 0 0 0 -3.8566 5.8625 6.7850 H 0 0 0 0 0 0 -4.3495 7.1169 5.6378 H 0 0 0 0 0 0 -5.3593 5.3583 4.1582 H 0 0 0 0 0 0 -4.8584 4.1093 5.2954 H 0 0 0 0 0 0 -6.0706 5.2986 5.7702 H 0 0 0 0 0 0 1.0977 10.5613 6.8288 H 0 0 0 0 0 0 0.4865 11.7686 9.2395 H 0 0 0 0 0 0 -1.5758 8.1375 9.0615 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 11 2 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 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 32 57 1 0 0 0 M END > ZINC00579735 > 22.9543 > 4.06065e-05 > 1 > ZINC00579735-0 $$$$ ZINC00579735 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.1218 1.5201 -1.2675 C 0 0 0 0 0 0 -0.0890 1.1888 -0.1854 C 0 0 0 0 0 0 -0.5677 1.6023 1.1772 C 0 0 0 0 0 0 -0.3188 2.7797 1.9277 C 0 0 0 0 0 0 0.4514 4.0366 1.6655 C 0 0 0 0 0 0 1.1039 4.1470 0.6299 O 0 0 0 0 0 0 0.3586 5.0366 2.6580 N 0 0 0 0 0 0 -1.6708 3.6039 4.7829 H 0 0 0 0 0 0 -0.3554 4.8636 3.7490 C 0 0 0 0 0 0 -1.0400 3.6741 3.9968 N 0 0 0 0 0 0 -1.0181 2.6703 3.0597 C 0 0 0 0 0 0 -1.6827 1.4643 3.0352 N 0 0 0 0 0 0 -1.4068 0.8173 1.8632 N 0 0 0 0 0 0 -2.6184 0.9078 4.0030 C 0 0 0 0 0 0 -2.4462 -0.5909 4.2731 C 0 0 0 0 0 0 -3.7745 -1.0141 4.9107 C 0 0 0 0 0 0 -4.8307 -0.0155 4.4054 C 0 0 0 0 0 0 -4.0783 1.0203 3.5585 C 0 0 0 0 0 0 -0.3985 5.9630 4.7779 C 0 0 0 0 0 0 0.6957 6.8569 4.8440 C 0 0 0 0 0 0 0.7059 7.9219 5.7603 C 0 0 0 0 0 0 -0.3813 8.1021 6.6350 C 0 0 0 0 0 0 -1.4744 7.2102 6.5908 C 0 0 0 0 0 0 -1.4998 6.1333 5.6662 C 0 0 0 0 0 0 -2.5471 5.2320 5.6130 O 0 0 0 0 0 0 -3.7797 5.5514 6.2420 C 0 0 0 0 0 0 -4.7994 4.4858 5.8357 C 0 0 0 0 0 0 -0.3697 9.1777 7.5496 N 0 0 0 0 0 0 -0.1296 10.4918 7.2232 C 0 0 0 0 0 0 -0.1982 11.2172 8.3856 C 0 0 0 0 0 0 -0.5793 9.0834 8.8724 C 0 0 0 0 0 0 -2.0655 1.0088 -1.0739 H 0 0 0 0 0 0 -1.3218 2.5913 -1.3020 H 0 0 0 0 0 0 -0.7693 1.2120 -2.2516 H 0 0 0 0 0 0 0.1155 0.1175 -0.1957 H 0 0 0 0 0 0 0.8574 1.6764 -0.4185 H 0 0 0 0 0 0 -2.4934 1.4428 4.9451 H 0 0 0 0 0 0 -2.3116 -1.1379 3.3383 H 0 0 0 0 0 0 -1.5848 -0.8085 4.9050 H 0 0 0 0 0 0 -3.7026 -0.9576 5.9976 H 0 0 0 0 0 0 -4.0292 -2.0441 4.6566 H 0 0 0 0 0 0 -5.3250 0.4647 5.2508 H 0 0 0 0 0 0 -5.6045 -0.5114 3.8175 H 0 0 0 0 0 0 -4.4767 2.0285 3.6726 H 0 0 0 0 0 0 -4.1631 0.7532 2.5032 H 0 0 0 0 0 0 1.5387 6.7318 4.1773 H 0 0 0 0 0 0 1.5577 8.5872 5.7826 H 0 0 0 0 0 0 -2.2974 7.3676 7.2701 H 0 0 0 0 0 0 -3.6663 5.5546 7.3268 H 0 0 0 0 0 0 -4.1301 6.5359 5.9274 H 0 0 0 0 0 0 -4.9368 4.4676 4.7539 H 0 0 0 0 0 0 -4.4790 3.4914 6.1482 H 0 0 0 0 0 0 -5.7714 4.6802 6.2899 H 0 0 0 0 0 0 0.0650 10.8088 6.2041 H 0 0 0 0 0 0 -0.0713 12.2787 8.5673 H 0 0 0 0 0 0 -0.7804 8.1751 9.4185 H 0 0 0 0 0 0 -0.4751 10.3185 9.3822 N 0 3 0 0 0 0 -0.5796 10.5538 10.3651 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 19 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 14 18 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 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 57 1 0 0 0 31 56 1 0 0 0 31 57 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00579735 > 54.9936 > 9.17371e-05 > 1 > ZINC00579735-1 $$$$ ZINC00579735 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.3169 1.4842 -1.2563 C 0 0 0 0 0 0 -0.2268 1.2554 -0.2041 C 0 0 0 0 0 0 -0.6812 1.6852 1.1619 C 0 0 0 0 0 0 -0.4549 2.8907 1.8735 C 0 0 0 0 0 0 0.2854 4.1283 1.5352 C 0 0 0 0 0 0 0.9006 4.2969 0.4870 O 0 0 0 0 0 0 0.2044 5.0518 2.5070 N 0 0 0 0 0 0 0.6654 5.9246 2.3156 H 0 0 0 0 0 0 -0.4933 4.8790 3.7257 C 0 0 0 0 0 0 -1.1333 3.7729 4.0183 N 0 0 0 0 0 0 -1.1065 2.7843 3.0507 C 0 0 0 0 0 0 -1.7192 1.5487 3.0577 N 0 0 0 0 0 0 -1.4572 0.8833 1.8939 N 0 0 0 0 0 0 -2.5766 0.9589 4.0769 C 0 0 0 0 0 0 -2.1589 -0.4494 4.5110 C 0 0 0 0 0 0 -3.4135 -1.0368 5.1695 C 0 0 0 0 0 0 -4.6101 -0.2672 4.5830 C 0 0 0 0 0 0 -4.0247 0.7717 3.6175 C 0 0 0 0 0 0 -0.4978 6.0000 4.7164 C 0 0 0 0 0 0 0.7360 6.5798 5.0849 C 0 0 0 0 0 0 0.7817 7.6142 6.0390 C 0 0 0 0 0 0 -0.4102 8.0783 6.6338 C 0 0 0 0 0 0 -1.6467 7.5065 6.2632 C 0 0 0 0 0 0 -1.7023 6.4650 5.3056 C 0 0 0 0 0 0 -2.9000 5.9264 4.8937 O 0 0 0 0 0 0 -3.9258 5.7694 5.8626 C 0 0 0 0 0 0 -4.8886 4.6957 5.3537 C 0 0 0 0 0 0 -0.3643 9.1168 7.5914 N 0 0 0 0 0 0 0.3218 10.3008 7.4498 C 0 0 0 0 0 0 0.1148 11.0293 8.5940 C 0 0 0 0 0 0 -0.9787 9.1056 8.7857 C 0 0 0 0 0 0 -2.2189 0.9231 -1.0095 H 0 0 0 0 0 0 -1.5842 2.5393 -1.3176 H 0 0 0 0 0 0 -0.9814 1.1641 -2.2425 H 0 0 0 0 0 0 0.0456 0.1996 -0.1874 H 0 0 0 0 0 0 0.6767 1.7944 -0.4893 H 0 0 0 0 0 0 -2.5672 1.6105 4.9517 H 0 0 0 0 0 0 -1.8964 -1.0532 3.6406 H 0 0 0 0 0 0 -1.2953 -0.4432 5.1760 H 0 0 0 0 0 0 -3.3742 -0.8921 6.2498 H 0 0 0 0 0 0 -3.4902 -2.1099 4.9888 H 0 0 0 0 0 0 -5.1620 0.2272 5.3833 H 0 0 0 0 0 0 -5.3075 -0.9310 4.0701 H 0 0 0 0 0 0 -4.5854 1.7064 3.6099 H 0 0 0 0 0 0 -4.0441 0.3713 2.6022 H 0 0 0 0 0 0 1.6576 6.2160 4.6504 H 0 0 0 0 0 0 1.7394 8.0322 6.3166 H 0 0 0 0 0 0 -2.5619 7.8873 6.6910 H 0 0 0 0 0 0 -3.5132 5.4613 6.8250 H 0 0 0 0 0 0 -4.4569 6.7112 6.0048 H 0 0 0 0 0 0 -5.3260 4.9822 4.3968 H 0 0 0 0 0 0 -4.3718 3.7461 5.2101 H 0 0 0 0 0 0 -5.7038 4.5298 6.0582 H 0 0 0 0 0 0 0.8920 10.5393 6.5587 H 0 0 0 0 0 0 0.4729 12.0108 8.8845 H 0 0 0 0 0 0 -1.5843 8.3044 9.1799 H 0 0 0 0 0 0 -0.6891 10.2630 9.3959 N 0 3 0 0 0 0 -1.0159 10.5322 10.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 11 2 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 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 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 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 57 1 0 0 0 31 56 1 0 0 0 31 57 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00579735 > 60.8886 > 9.82363e-05 > 1 > ZINC00579735-2 $$$$ ZINC00579735 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.1124 1.4733 -1.2830 C 0 0 0 0 0 0 -0.0846 1.1491 -0.1941 C 0 0 0 0 0 0 -0.5643 1.5828 1.1616 C 0 0 0 0 0 0 -0.3102 2.7691 1.8960 C 0 0 0 0 0 0 0.4666 4.0190 1.6182 C 0 0 0 0 0 0 1.1222 4.1102 0.5825 O 0 0 0 0 0 0 0.3760 5.0336 2.5959 N 0 0 0 0 0 0 -1.6683 3.6468 4.7340 H 0 0 0 0 0 0 -0.3429 4.8795 3.6867 C 0 0 0 0 0 0 -1.0333 3.6967 3.9489 N 0 0 0 0 0 0 -1.0133 2.6797 3.0272 C 0 0 0 0 0 0 -1.6840 1.4770 3.0184 N 0 0 0 0 0 0 -1.4097 0.8113 1.8558 N 0 0 0 0 0 0 -2.6262 0.9435 3.9928 C 0 0 0 0 0 0 -2.4879 -0.5581 4.2665 C 0 0 0 0 0 0 -3.8217 -0.9466 4.9149 C 0 0 0 0 0 0 -4.8568 0.0758 4.4134 C 0 0 0 0 0 0 -4.0855 1.0895 3.5570 C 0 0 0 0 0 0 -0.3867 5.9892 4.7044 C 0 0 0 0 0 0 0.7109 6.8808 4.7693 C 0 0 0 0 0 0 0.7227 7.9437 5.6902 C 0 0 0 0 0 0 -0.3588 8.1232 6.5670 C 0 0 0 0 0 0 -1.4589 7.2429 6.5130 C 0 0 0 0 0 0 -1.4904 6.1643 5.5908 C 0 0 0 0 0 0 -2.5478 5.2718 5.5286 O 0 0 0 0 0 0 -3.6948 5.4877 6.3397 C 0 0 0 0 0 0 -4.7051 4.3832 6.0234 C 0 0 0 0 0 0 -0.3333 9.1961 7.4803 N 0 0 0 0 0 0 0.0199 10.5331 7.3395 C 0 0 0 0 0 0 -0.1444 11.0887 8.5893 C 0 0 0 0 0 0 -0.5770 10.1084 9.4841 N 0 0 0 0 0 0 -0.6626 9.0017 8.7635 C 0 0 0 0 0 0 -2.0599 0.9709 -1.0851 H 0 0 0 0 0 0 -1.3053 2.5454 -1.3304 H 0 0 0 0 0 0 -0.7595 1.1513 -2.2625 H 0 0 0 0 0 0 0.1136 0.0767 -0.1899 H 0 0 0 0 0 0 0.8654 1.6284 -0.4303 H 0 0 0 0 0 0 -2.4829 1.4780 4.9327 H 0 0 0 0 0 0 -2.3727 -1.1112 3.3329 H 0 0 0 0 0 0 -1.6278 -0.7931 4.8939 H 0 0 0 0 0 0 -3.7403 -0.8865 6.0011 H 0 0 0 0 0 0 -4.1032 -1.9711 4.6675 H 0 0 0 0 0 0 -5.3313 0.5725 5.2608 H 0 0 0 0 0 0 -5.6479 -0.4022 3.8340 H 0 0 0 0 0 0 -4.4579 2.1078 3.6705 H 0 0 0 0 0 0 -4.1830 0.8214 2.5031 H 0 0 0 0 0 0 1.5554 6.7586 4.1056 H 0 0 0 0 0 0 1.5615 8.6219 5.7344 H 0 0 0 0 0 0 -2.2737 7.4285 7.1936 H 0 0 0 0 0 0 -3.4306 5.4503 7.3978 H 0 0 0 0 0 0 -4.1367 6.4631 6.1286 H 0 0 0 0 0 0 -4.9933 4.4060 4.9720 H 0 0 0 0 0 0 -4.2930 3.3969 6.2376 H 0 0 0 0 0 0 -5.6108 4.5023 6.6187 H 0 0 0 0 0 0 0.3408 10.9802 6.4081 H 0 0 0 0 0 0 0.0176 12.1070 8.9137 H 0 0 0 0 0 0 -0.9631 8.0532 9.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 19 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 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 32 57 1 0 0 0 M END > ZINC00579735 > 17.8223 > 9.48198e-05 > 1 > ZINC00579735-3 $$$$ ZINC00579735 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.1142 1.5735 -1.2409 C 0 0 0 0 0 0 -0.1403 1.1474 -0.1379 C 0 0 0 0 0 0 -0.6147 1.5781 1.2160 C 0 0 0 0 0 0 -0.3763 2.8287 1.8794 C 0 0 0 0 0 0 0.2881 4.0468 1.6706 C 0 0 0 0 0 0 0.9793 4.2981 0.5257 O 0 0 0 0 0 0 0.2337 4.9967 2.6149 N 0 0 0 0 0 0 0.8399 3.6339 -0.1269 H 0 0 0 0 0 0 -0.4577 4.7885 3.7362 C 0 0 0 0 0 0 -1.0975 3.6766 4.0851 N 0 0 0 0 0 0 -1.0481 2.7345 3.1149 C 0 0 0 0 0 0 -1.6409 1.4811 3.0969 N 0 0 0 0 0 0 -1.3858 0.8024 1.9421 N 0 0 0 0 0 0 -2.4955 0.8845 4.1172 C 0 0 0 0 0 0 -2.0967 -0.5361 4.5338 C 0 0 0 0 0 0 -3.3492 -1.0933 5.2195 C 0 0 0 0 0 0 -4.5430 -0.3234 4.6284 C 0 0 0 0 0 0 -3.9556 0.7304 3.6797 C 0 0 0 0 0 0 -0.4575 5.8991 4.7162 C 0 0 0 0 0 0 0.7620 6.5753 4.9566 C 0 0 0 0 0 0 0.8353 7.6230 5.8935 C 0 0 0 0 0 0 -0.3130 8.0102 6.6046 C 0 0 0 0 0 0 -1.5399 7.3604 6.3588 C 0 0 0 0 0 0 -1.6295 6.3019 5.4185 C 0 0 0 0 0 0 -2.8317 5.6880 5.1287 O 0 0 0 0 0 0 -3.8442 5.6772 6.1245 C 0 0 0 0 0 0 -4.8684 4.6092 5.7375 C 0 0 0 0 0 0 -0.2201 9.0660 7.5346 N 0 0 0 0 0 0 0.4249 10.2967 7.4886 C 0 0 0 0 0 0 0.1694 10.8897 8.7054 C 0 0 0 0 0 0 -0.6063 10.0342 9.4895 N 0 0 0 0 0 0 -0.7994 8.9622 8.7373 C 0 0 0 0 0 0 -2.0985 1.1319 -1.0794 H 0 0 0 0 0 0 -1.2374 2.6565 -1.2671 H 0 0 0 0 0 0 -0.7623 1.2505 -2.2208 H 0 0 0 0 0 0 -0.0273 0.0621 -0.1640 H 0 0 0 0 0 0 0.8524 1.5485 -0.3408 H 0 0 0 0 0 0 -2.4642 1.5245 5.0013 H 0 0 0 0 0 0 -1.8684 -1.1464 3.6587 H 0 0 0 0 0 0 -1.2206 -0.5510 5.1827 H 0 0 0 0 0 0 -3.2942 -0.9156 6.2945 H 0 0 0 0 0 0 -3.4413 -2.1703 5.0735 H 0 0 0 0 0 0 -5.1085 0.1568 5.4282 H 0 0 0 0 0 0 -5.2294 -0.9860 4.0996 H 0 0 0 0 0 0 -4.5004 1.6745 3.7124 H 0 0 0 0 0 0 -4.0048 0.3591 2.6547 H 0 0 0 0 0 0 1.6504 6.2789 4.4177 H 0 0 0 0 0 0 1.7705 8.1298 6.0774 H 0 0 0 0 0 0 -2.4121 7.7114 6.8860 H 0 0 0 0 0 0 -3.4251 5.4427 7.1046 H 0 0 0 0 0 0 -4.3283 6.6529 6.1834 H 0 0 0 0 0 0 -5.3134 4.8283 4.7668 H 0 0 0 0 0 0 -4.3992 3.6267 5.6751 H 0 0 0 0 0 0 -5.6724 4.5524 6.4714 H 0 0 0 0 0 0 0.9867 10.6544 6.6362 H 0 0 0 0 0 0 0.4835 11.8547 9.0771 H 0 0 0 0 0 0 -1.3617 8.1043 9.0808 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 7 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 9 19 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 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 32 57 1 0 0 0 M END > ZINC00579735 > -44.859 > 6.48606e-05 > 1 > ZINC00579735-4 $$$$ ZINC00579735 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.1124 1.4733 -1.2830 C 0 0 0 0 0 0 -0.0846 1.1491 -0.1941 C 0 0 0 0 0 0 -0.5643 1.5828 1.1616 C 0 0 0 0 0 0 -0.3102 2.7691 1.8960 C 0 0 0 0 0 0 0.4666 4.0190 1.6182 C 0 0 0 0 0 0 1.1222 4.1102 0.5825 O 0 0 0 0 0 0 0.3760 5.0336 2.5959 N 0 0 0 0 0 0 -1.6683 3.6468 4.7340 H 0 0 0 0 0 0 -0.3429 4.8795 3.6867 C 0 0 0 0 0 0 -1.0333 3.6967 3.9489 N 0 0 0 0 0 0 -1.0133 2.6797 3.0272 C 0 0 0 0 0 0 -1.6840 1.4770 3.0184 N 0 0 0 0 0 0 -1.4097 0.8113 1.8558 N 0 0 0 0 0 0 -2.6262 0.9435 3.9928 C 0 0 0 0 0 0 -2.4879 -0.5581 4.2665 C 0 0 0 0 0 0 -3.8217 -0.9466 4.9149 C 0 0 0 0 0 0 -4.8568 0.0758 4.4134 C 0 0 0 0 0 0 -4.0855 1.0895 3.5570 C 0 0 0 0 0 0 -0.3867 5.9892 4.7044 C 0 0 0 0 0 0 0.7109 6.8808 4.7693 C 0 0 0 0 0 0 0.7227 7.9437 5.6902 C 0 0 0 0 0 0 -0.3588 8.1232 6.5670 C 0 0 0 0 0 0 -1.4589 7.2429 6.5130 C 0 0 0 0 0 0 -1.4904 6.1643 5.5908 C 0 0 0 0 0 0 -2.5478 5.2718 5.5286 O 0 0 0 0 0 0 -3.6948 5.4877 6.3397 C 0 0 0 0 0 0 -4.7051 4.3832 6.0234 C 0 0 0 0 0 0 -0.3333 9.1961 7.4803 N 0 0 0 0 0 0 0.0199 10.5331 7.3395 C 0 0 0 0 0 0 -0.1444 11.0887 8.5893 C 0 0 0 0 0 0 -0.5770 10.1084 9.4841 N 0 0 0 0 0 0 -0.6626 9.0017 8.7635 C 0 0 0 0 0 0 -2.0599 0.9709 -1.0851 H 0 0 0 0 0 0 -1.3053 2.5454 -1.3304 H 0 0 0 0 0 0 -0.7595 1.1513 -2.2625 H 0 0 0 0 0 0 0.1136 0.0767 -0.1899 H 0 0 0 0 0 0 0.8654 1.6284 -0.4303 H 0 0 0 0 0 0 -2.4829 1.4780 4.9327 H 0 0 0 0 0 0 -2.3727 -1.1112 3.3329 H 0 0 0 0 0 0 -1.6278 -0.7931 4.8939 H 0 0 0 0 0 0 -3.7403 -0.8865 6.0011 H 0 0 0 0 0 0 -4.1032 -1.9711 4.6675 H 0 0 0 0 0 0 -5.3313 0.5725 5.2608 H 0 0 0 0 0 0 -5.6479 -0.4022 3.8340 H 0 0 0 0 0 0 -4.4579 2.1078 3.6705 H 0 0 0 0 0 0 -4.1830 0.8214 2.5031 H 0 0 0 0 0 0 1.5554 6.7586 4.1056 H 0 0 0 0 0 0 1.5615 8.6219 5.7344 H 0 0 0 0 0 0 -2.2737 7.4285 7.1936 H 0 0 0 0 0 0 -3.4306 5.4503 7.3978 H 0 0 0 0 0 0 -4.1367 6.4631 6.1286 H 0 0 0 0 0 0 -4.9933 4.4060 4.9720 H 0 0 0 0 0 0 -4.2930 3.3969 6.2376 H 0 0 0 0 0 0 -5.6108 4.5023 6.6187 H 0 0 0 0 0 0 0.3408 10.9802 6.4081 H 0 0 0 0 0 0 0.0176 12.1070 8.9137 H 0 0 0 0 0 0 -0.9631 8.0532 9.1880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 11 2 0 0 0 5 7 1 0 0 0 5 6 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 19 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 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 32 57 1 0 0 0 M END > ZINC00579735 > 17.8223 > 9.48198e-05 > 1 > ZINC00579735-5 $$$$ ZINC00579735 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.3169 1.4842 -1.2563 C 0 0 0 0 0 0 -0.2268 1.2554 -0.2041 C 0 0 0 0 0 0 -0.6812 1.6852 1.1619 C 0 0 0 0 0 0 -0.4549 2.8907 1.8735 C 0 0 0 0 0 0 0.2854 4.1283 1.5352 C 0 0 0 0 0 0 0.9006 4.2969 0.4870 O 0 0 0 0 0 0 0.2044 5.0518 2.5070 N 0 0 0 0 0 0 0.6654 5.9246 2.3156 H 0 0 0 0 0 0 -0.4933 4.8790 3.7257 C 0 0 0 0 0 0 -1.1333 3.7729 4.0183 N 0 0 0 0 0 0 -1.1065 2.7843 3.0507 C 0 0 0 0 0 0 -1.7192 1.5487 3.0577 N 0 0 0 0 0 0 -1.4572 0.8833 1.8939 N 0 0 0 0 0 0 -2.5766 0.9589 4.0769 C 0 0 0 0 0 0 -2.1589 -0.4494 4.5110 C 0 0 0 0 0 0 -3.4135 -1.0368 5.1695 C 0 0 0 0 0 0 -4.6101 -0.2672 4.5830 C 0 0 0 0 0 0 -4.0247 0.7717 3.6175 C 0 0 0 0 0 0 -0.4978 6.0000 4.7164 C 0 0 0 0 0 0 0.7360 6.5798 5.0849 C 0 0 0 0 0 0 0.7817 7.6142 6.0390 C 0 0 0 0 0 0 -0.4102 8.0783 6.6338 C 0 0 0 0 0 0 -1.6467 7.5065 6.2632 C 0 0 0 0 0 0 -1.7023 6.4650 5.3056 C 0 0 0 0 0 0 -2.9000 5.9264 4.8937 O 0 0 0 0 0 0 -3.9258 5.7694 5.8626 C 0 0 0 0 0 0 -4.8886 4.6957 5.3537 C 0 0 0 0 0 0 -0.3643 9.1168 7.5914 N 0 0 0 0 0 0 0.3218 10.3008 7.4498 C 0 0 0 0 0 0 0.1148 11.0293 8.5940 C 0 0 0 0 0 0 -0.9787 9.1056 8.7857 C 0 0 0 0 0 0 -2.2189 0.9231 -1.0095 H 0 0 0 0 0 0 -1.5842 2.5393 -1.3176 H 0 0 0 0 0 0 -0.9814 1.1641 -2.2425 H 0 0 0 0 0 0 0.0456 0.1996 -0.1874 H 0 0 0 0 0 0 0.6767 1.7944 -0.4893 H 0 0 0 0 0 0 -2.5672 1.6105 4.9517 H 0 0 0 0 0 0 -1.8964 -1.0532 3.6406 H 0 0 0 0 0 0 -1.2953 -0.4432 5.1760 H 0 0 0 0 0 0 -3.3742 -0.8921 6.2498 H 0 0 0 0 0 0 -3.4902 -2.1099 4.9888 H 0 0 0 0 0 0 -5.1620 0.2272 5.3833 H 0 0 0 0 0 0 -5.3075 -0.9310 4.0701 H 0 0 0 0 0 0 -4.5854 1.7064 3.6099 H 0 0 0 0 0 0 -4.0441 0.3713 2.6022 H 0 0 0 0 0 0 1.6576 6.2160 4.6504 H 0 0 0 0 0 0 1.7394 8.0322 6.3166 H 0 0 0 0 0 0 -2.5619 7.8873 6.6910 H 0 0 0 0 0 0 -3.5132 5.4613 6.8250 H 0 0 0 0 0 0 -4.4569 6.7112 6.0048 H 0 0 0 0 0 0 -5.3260 4.9822 4.3968 H 0 0 0 0 0 0 -4.3718 3.7461 5.2101 H 0 0 0 0 0 0 -5.7038 4.5298 6.0582 H 0 0 0 0 0 0 0.8920 10.5393 6.5587 H 0 0 0 0 0 0 0.4729 12.0108 8.8845 H 0 0 0 0 0 0 -1.5843 8.3044 9.1799 H 0 0 0 0 0 0 -0.6891 10.2630 9.3959 N 0 3 0 0 0 0 -1.0159 10.5322 10.3198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 13 2 0 0 0 3 4 1 0 0 0 4 11 2 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 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 18 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 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 57 1 0 0 0 31 56 1 0 0 0 31 57 2 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00579735 > 60.8886 > 9.82363e-05 > 1 > ZINC00579735-6 $$$$ ZINC00580917 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.8845 8.1218 -0.4661 C 0 0 0 0 0 0 7.6190 7.5327 -0.7225 O 0 0 0 0 0 0 6.5077 8.3485 -0.7701 C 0 0 0 0 0 0 6.5600 9.7543 -0.5889 C 0 0 0 0 0 0 5.3891 10.5332 -0.6477 C 0 0 0 0 0 0 4.1512 9.9061 -0.9012 C 0 0 0 0 0 0 4.0864 8.5052 -1.0774 C 0 0 0 0 0 0 5.2625 7.7198 -1.0074 C 0 0 0 0 0 0 5.2678 6.3486 -1.1646 O 0 0 0 0 0 0 4.0217 5.6667 -1.1958 C 0 0 0 0 0 0 2.8975 10.7032 -0.9620 C 0 0 0 0 0 0 1.7633 10.0964 -0.8428 N 0 0 0 0 0 0 0.5421 10.7379 -0.8862 N 0 0 0 0 0 0 0.5060 12.2117 -0.8523 C 0 0 0 0 0 0 1.6861 12.8016 -1.6337 C 0 0 0 0 0 0 3.0135 12.1999 -1.1574 C 0 0 0 0 0 0 -0.6136 10.0326 -0.7805 C 0 0 0 0 0 0 -1.6892 10.5627 -0.5008 O 0 0 0 0 0 0 -0.5613 8.5347 -0.9606 C 0 0 0 0 0 0 0.0536 7.9544 -2.0935 C 0 0 0 0 0 0 0.0948 6.5557 -2.2487 C 0 0 0 0 0 0 -0.4819 5.7113 -1.2770 C 0 0 0 0 0 0 -1.1362 6.2913 -0.1636 C 0 0 0 0 0 0 -1.1786 7.6916 -0.0131 C 0 0 0 0 0 0 -0.4100 4.3105 -1.5049 N 0 0 0 0 0 0 -0.4629 3.3069 -0.6094 C 0 0 0 0 0 0 -0.6749 3.4509 0.5923 O 0 0 0 0 0 0 -0.3184 1.9253 -1.1757 C 0 0 0 0 0 0 -1.0399 0.8507 -0.6193 C 0 0 0 0 0 0 -0.8666 -0.4383 -1.1571 C 0 0 0 0 0 0 0.0339 -0.6076 -2.2220 C 0 0 0 0 0 0 0.7440 0.4077 -2.7503 N 0 0 0 0 0 0 0.5786 1.6379 -2.2247 C 0 0 0 0 0 0 9.6468 7.3428 -0.4566 H 0 0 0 0 0 0 9.1559 8.8381 -1.2425 H 0 0 0 0 0 0 8.9056 8.6143 0.5070 H 0 0 0 0 0 0 7.4924 10.2616 -0.3972 H 0 0 0 0 0 0 5.4672 11.5981 -0.4903 H 0 0 0 0 0 0 3.1317 8.0394 -1.2668 H 0 0 0 0 0 0 3.4230 5.8810 -0.3090 H 0 0 0 0 0 0 3.4495 5.9229 -2.0882 H 0 0 0 0 0 0 4.2011 4.5919 -1.2185 H 0 0 0 0 0 0 -0.4247 12.5967 -1.2746 H 0 0 0 0 0 0 0.5338 12.5365 0.1889 H 0 0 0 0 0 0 1.7033 13.8879 -1.5433 H 0 0 0 0 0 0 1.5495 12.5809 -2.6936 H 0 0 0 0 0 0 3.3356 12.6663 -0.2260 H 0 0 0 0 0 0 3.7693 12.4250 -1.9106 H 0 0 0 0 0 0 0.5061 8.5891 -2.8419 H 0 0 0 0 0 0 0.5821 6.1417 -3.1193 H 0 0 0 0 0 0 -1.6213 5.6826 0.5852 H 0 0 0 0 0 0 -1.6814 8.1235 0.8408 H 0 0 0 0 0 0 -0.2388 4.0398 -2.4584 H 0 0 0 0 0 0 -1.7213 1.0105 0.2045 H 0 0 0 0 0 0 -1.4095 -1.2823 -0.7579 H 0 0 0 0 0 0 0.1905 -1.5830 -2.6584 H 0 0 0 0 0 0 1.1803 2.4173 -2.6695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 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 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 M END > ZINC00580917 > 23.079 > 4.8551e-05 > 1 > ZINC00580917-7 $$$$ ZINC00587903 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.3884 -2.1695 0.3177 C 0 0 0 0 0 0 -1.2904 -1.3391 -0.3612 C 0 0 0 0 0 0 -1.8640 -0.5663 -1.5607 C 0 0 0 0 0 0 -0.5941 -0.4196 0.6704 C 0 0 0 0 0 0 0.5370 0.3400 0.1020 N 0 0 0 0 0 0 1.7384 -0.2788 -0.0543 C 0 0 0 0 0 0 2.8303 0.3419 -0.5807 C 0 0 0 0 0 0 3.9918 -0.4802 -0.6640 C 0 0 0 0 0 0 3.7804 -1.7466 -0.1813 C 0 0 0 0 0 0 2.1288 -1.9332 0.3676 S 0 0 0 0 0 0 4.7701 -2.8703 -0.1190 C 0 0 1 0 0 0 5.7815 -2.4628 -0.1410 H 0 0 0 0 0 0 4.6378 -3.7047 1.1253 C 0 0 0 0 0 0 4.2345 -4.9773 1.0502 N 0 0 0 0 0 0 4.2330 -5.3601 2.3761 C 0 0 0 0 0 0 3.8936 -6.5952 2.9654 C 0 0 0 0 0 0 3.9653 -6.7636 4.3649 C 0 0 0 0 0 0 4.3777 -5.6972 5.1915 C 0 0 0 0 0 0 4.7222 -4.4541 4.6232 C 0 0 0 0 0 0 4.6490 -4.2938 3.2266 C 0 0 0 0 0 0 4.9100 -3.2329 2.3663 N 0 0 0 0 0 0 5.3649 -1.9025 2.7356 C 0 0 0 0 0 0 4.6415 -3.7064 -1.2392 O 0 0 0 0 0 0 2.6936 1.7574 -0.9971 C 0 0 0 0 0 0 3.6576 2.3594 -1.4759 O 0 0 0 0 0 0 1.4642 2.3147 -0.7994 N 0 0 0 0 0 0 0.3871 1.6554 -0.2562 C 0 0 0 0 0 0 -0.6894 2.2372 -0.0976 O 0 0 0 0 0 0 1.2565 3.7257 -1.1853 C 0 0 0 0 0 0 -3.1736 -1.5323 0.7264 H 0 0 0 0 0 0 -2.8542 -2.8597 -0.3864 H 0 0 0 0 0 0 -1.9833 -2.7649 1.1366 H 0 0 0 0 0 0 -0.5557 -2.0438 -0.7522 H 0 0 0 0 0 0 -2.3944 -1.2326 -2.2416 H 0 0 0 0 0 0 -2.5648 0.2044 -1.2371 H 0 0 0 0 0 0 -1.0789 -0.0802 -2.1393 H 0 0 0 0 0 0 -0.2383 -1.0120 1.5141 H 0 0 0 0 0 0 -1.3365 0.2446 1.1174 H 0 0 0 0 0 0 4.9233 -0.1157 -1.0739 H 0 0 0 0 0 0 3.5777 -7.4087 2.3308 H 0 0 0 0 0 0 3.7020 -7.7155 4.8061 H 0 0 0 0 0 0 4.4286 -5.8362 6.2636 H 0 0 0 0 0 0 5.0369 -3.6361 5.2522 H 0 0 0 0 0 0 4.5469 -1.1896 2.6254 H 0 0 0 0 0 0 5.7027 -1.8898 3.7718 H 0 0 0 0 0 0 6.1968 -1.5978 2.1004 H 0 0 0 0 0 0 4.3651 -4.5316 -0.8430 H 0 0 0 0 0 0 0.9869 4.3203 -0.3110 H 0 0 0 0 0 0 2.1221 4.2082 -1.6410 H 0 0 0 0 0 0 0.4402 3.8059 -1.9051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 27 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 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 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00587903 > 11_R_23_9_13_12 > 8.06729 > 5.66148e-05 > 1 > 11_R_23_9_13_12 > 11_R_23_9_13_12 > ZINC00587903-8 $$$$ ZINC00587903 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.5545 -2.1186 0.1240 C 0 0 0 0 0 0 -1.4079 -1.3023 -0.4885 C 0 0 0 0 0 0 -1.9235 -0.4462 -1.6574 C 0 0 0 0 0 0 -0.6994 -0.4647 0.6027 C 0 0 0 0 0 0 0.4714 0.2785 0.0961 N 0 0 0 0 0 0 1.6502 -0.3784 -0.0732 C 0 0 0 0 0 0 2.7726 0.2247 -0.5527 C 0 0 0 0 0 0 3.9053 -0.6349 -0.6570 C 0 0 0 0 0 0 3.6388 -1.9152 -0.2402 C 0 0 0 0 0 0 1.9732 -2.0639 0.2772 S 0 0 0 0 0 0 4.5794 -3.0772 -0.2010 C 0 0 1 0 0 0 5.5968 -2.7241 -0.3791 H 0 0 0 0 0 0 4.5648 -3.7602 1.1339 C 0 0 0 0 0 0 4.2354 -5.3914 2.6588 C 0 0 0 0 0 0 3.9300 -6.5743 3.3273 C 0 0 0 0 0 0 4.1274 -6.5816 4.7268 C 0 0 0 0 0 0 4.6109 -5.4419 5.4072 C 0 0 0 0 0 0 4.9175 -4.2480 4.7163 C 0 0 0 0 0 0 4.7200 -4.2519 3.3381 C 0 0 0 0 0 0 4.9128 -3.2730 2.3605 N 0 0 0 0 0 0 5.4147 -1.9549 2.7712 C 0 0 0 0 0 0 4.2639 -4.0070 -1.2182 O 0 0 0 0 0 0 2.6965 1.6640 -0.9004 C 0 0 0 0 0 0 3.6920 2.2407 -1.3419 O 0 0 0 0 0 0 1.4890 2.2600 -0.6860 N 0 0 0 0 0 0 0.3788 1.6177 -0.1913 C 0 0 0 0 0 0 -0.6751 2.2314 -0.0125 O 0 0 0 0 0 0 1.3443 3.6962 -1.0000 C 0 0 0 0 0 0 -3.3226 -1.4689 0.5460 H 0 0 0 0 0 0 -3.0335 -2.7513 -0.6242 H 0 0 0 0 0 0 -2.1966 -2.7703 0.9215 H 0 0 0 0 0 0 -0.6947 -2.0160 -0.9013 H 0 0 0 0 0 0 -2.4663 -1.0533 -2.3827 H 0 0 0 0 0 0 -2.6010 0.3344 -1.3081 H 0 0 0 0 0 0 -1.1090 0.0386 -2.1950 H 0 0 0 0 0 0 -0.3866 -1.1109 1.4233 H 0 0 0 0 0 0 -1.4270 0.2045 1.0670 H 0 0 0 0 0 0 4.8560 -0.2741 -1.0263 H 0 0 0 0 0 0 3.5585 -7.4509 2.8137 H 0 0 0 0 0 0 3.9031 -7.4800 5.2918 H 0 0 0 0 0 0 4.7491 -5.4849 6.4819 H 0 0 0 0 0 0 5.2868 -3.3749 5.2362 H 0 0 0 0 0 0 4.6857 -1.4748 3.4262 H 0 0 0 0 0 0 6.3654 -2.0690 3.2947 H 0 0 0 0 0 0 5.5706 -1.3248 1.8950 H 0 0 0 0 0 0 4.3070 -3.5551 -2.0505 H 0 0 0 0 0 0 1.0764 4.2553 -0.1019 H 0 0 0 0 0 0 2.2384 4.1681 -1.4097 H 0 0 0 0 0 0 0.5488 3.8466 -1.7319 H 0 0 0 0 0 0 4.1585 -5.0434 1.3129 N 0 3 0 0 0 0 3.8580 -5.5885 0.5127 H 0 0 0 0 0 0 1 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 26 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 22 1 0 0 0 13 20 1 0 0 0 13 50 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 14 50 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00587903 > 11_R_22_9_13_12 > 32.4114 > 9.69852e-05 > 1 > 11_R_22_9_13_12 > 11_R_22_9_13_12 > ZINC00587903-9 $$$$ ZINC00589247 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2870 3.5874 0.1781 C 0 0 0 0 0 0 -1.4134 2.0495 0.0643 C 0 0 0 0 0 0 -2.1555 1.7668 -1.2594 C 0 0 0 0 0 0 -2.2736 1.5907 1.2612 C 0 0 0 0 0 0 -0.0364 1.3399 0.0772 C 0 0 0 0 0 0 1.1509 2.0513 0.1813 C 0 0 0 0 0 0 2.4031 1.3997 0.1995 C 0 0 0 0 0 0 3.6662 1.8124 0.2793 N 0 0 0 0 0 0 4.4612 0.6805 0.2406 N 0 0 0 0 0 0 3.6777 -0.4032 0.1578 C 0 0 0 0 0 0 2.3726 0.0050 0.1078 N 0 0 0 0 0 0 1.2748 -0.7782 -0.0229 N 0 0 0 0 0 0 0.1336 -0.0875 -0.0202 C 0 0 0 0 0 0 -1.0370 -0.8027 -0.1081 O 0 0 0 0 0 0 -0.9733 -2.2177 -0.2580 C 0 0 0 0 0 0 -2.3862 -2.6996 -0.2655 C 0 0 0 0 0 0 -3.0764 -2.9964 -1.3615 N 0 0 0 0 0 0 -4.2652 -3.3708 -0.8047 C 0 0 0 0 0 0 -4.3366 -3.2958 0.5229 N 0 0 0 0 0 0 -3.1019 -2.8570 0.8567 N 0 0 0 0 0 0 -2.7525 -2.6412 2.2466 C 0 0 0 0 0 0 -5.4219 -3.8535 -1.6189 C 0 0 0 0 0 0 -5.3271 -5.2272 -1.9481 O 0 0 0 0 0 0 4.1739 -1.7741 0.1052 C 0 0 0 0 0 0 5.2043 -2.1042 -0.8022 C 0 0 0 0 0 0 5.6887 -3.4247 -0.8797 C 0 0 0 0 0 0 5.1472 -4.4220 -0.0459 C 0 0 0 0 0 0 4.1270 -4.0950 0.8687 C 0 0 0 0 0 0 3.6416 -2.7754 0.9492 C 0 0 0 0 0 0 2.6796 -2.4804 1.8568 F 0 0 0 0 0 0 -0.7237 4.0125 -0.6537 H 0 0 0 0 0 0 -2.2668 4.0670 0.1666 H 0 0 0 0 0 0 -0.8043 3.8888 1.1088 H 0 0 0 0 0 0 -2.3962 0.7135 -1.3969 H 0 0 0 0 0 0 -3.1024 2.3058 -1.3061 H 0 0 0 0 0 0 -1.5619 2.0787 -2.1195 H 0 0 0 0 0 0 -1.7597 1.7643 2.2073 H 0 0 0 0 0 0 -3.2186 2.1339 1.3007 H 0 0 0 0 0 0 -2.5324 0.5343 1.2188 H 0 0 0 0 0 0 1.1807 3.1299 0.2541 H 0 0 0 0 0 0 -0.4889 -2.4910 -1.1968 H 0 0 0 0 0 0 -0.4327 -2.6910 0.5635 H 0 0 0 0 0 0 -2.2079 -1.7029 2.3520 H 0 0 0 0 0 0 -3.6525 -2.5952 2.8609 H 0 0 0 0 0 0 -2.1256 -3.4613 2.5964 H 0 0 0 0 0 0 -6.3490 -3.6774 -1.0721 H 0 0 0 0 0 0 -5.4769 -3.2680 -2.5372 H 0 0 0 0 0 0 -6.0705 -5.4558 -2.4803 H 0 0 0 0 0 0 5.6225 -1.3391 -1.4411 H 0 0 0 0 0 0 6.4764 -3.6707 -1.5778 H 0 0 0 0 0 0 5.5181 -5.4353 -0.1023 H 0 0 0 0 0 0 3.7165 -4.8542 1.5176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC00589247 > 21.7846 > 5.8272e-05 > 1 > ZINC00589247-10 $$$$ ZINC00591139 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -8.8359 1.4983 -2.2627 C 0 0 0 0 0 0 -7.9220 2.1378 -3.3120 C 0 0 0 0 0 0 -8.2120 3.5217 -3.4086 O 0 0 0 0 0 0 -7.4379 4.3054 -4.1876 C 0 0 0 0 0 0 -6.4651 3.8851 -4.8137 O 0 0 0 0 0 0 -7.8879 5.6317 -4.1592 N 0 0 0 0 0 0 -9.0499 6.0456 -3.3629 C 0 0 0 0 0 0 -7.1182 6.6998 -4.8195 C 0 0 0 0 0 0 -5.7604 7.0486 -4.1982 C 0 0 0 0 0 0 -5.4059 6.5572 -2.9219 C 0 0 0 0 0 0 -4.1618 6.8649 -2.3365 C 0 0 0 0 0 0 -3.2816 7.7403 -3.0009 C 0 0 0 0 0 0 -3.6270 8.2545 -4.2656 C 0 0 0 0 0 0 -4.8534 7.9063 -4.8695 C 0 0 0 0 0 0 -5.1430 8.4121 -6.0772 N 0 0 0 0 0 0 -3.8157 6.2921 -0.9935 C 0 0 0 0 0 0 -3.5975 7.0461 -0.0457 O 0 0 0 0 0 0 -3.8294 4.9423 -0.8794 N 0 0 0 0 0 0 -3.6764 4.0337 -2.0228 C 0 0 0 0 0 0 -4.2039 4.3079 0.3875 C 0 0 0 0 0 0 -5.6557 4.5404 0.7053 C 0 0 0 0 0 0 -6.7280 4.1717 -0.0653 C 0 0 0 0 0 0 -7.9040 4.6348 0.6006 C 0 0 0 0 0 0 -9.2884 4.5773 0.3164 C 0 0 0 0 0 0 -10.2356 5.1445 1.1923 C 0 0 0 0 0 0 -9.8144 5.7832 2.3737 C 0 0 0 0 0 0 -8.4425 5.8559 2.6789 C 0 0 0 0 0 0 -7.4984 5.2880 1.8006 C 0 0 0 0 0 0 -6.1094 5.2158 1.8387 N 0 0 0 0 0 0 -5.2625 5.7706 2.8812 C 0 0 0 0 0 0 -8.6677 1.9318 -1.2769 H 0 0 0 0 0 0 -9.8863 1.6379 -2.5188 H 0 0 0 0 0 0 -8.6494 0.4269 -2.1894 H 0 0 0 0 0 0 -8.0707 1.6649 -4.2837 H 0 0 0 0 0 0 -6.8770 1.9925 -3.0333 H 0 0 0 0 0 0 -9.9337 5.4665 -3.6334 H 0 0 0 0 0 0 -8.8518 5.8940 -2.3011 H 0 0 0 0 0 0 -9.2986 7.0981 -3.4967 H 0 0 0 0 0 0 -7.6999 7.6189 -4.8898 H 0 0 0 0 0 0 -6.9452 6.3842 -5.8495 H 0 0 0 0 0 0 -6.0877 5.9343 -2.3636 H 0 0 0 0 0 0 -2.3412 8.0122 -2.5436 H 0 0 0 0 0 0 -2.9395 8.9213 -4.7648 H 0 0 0 0 0 0 -5.8934 8.0131 -6.6199 H 0 0 0 0 0 0 -4.4217 8.8735 -6.6113 H 0 0 0 0 0 0 -4.6483 3.7886 -2.4518 H 0 0 0 0 0 0 -3.0617 4.4711 -2.8114 H 0 0 0 0 0 0 -3.1915 3.1025 -1.7302 H 0 0 0 0 0 0 -3.5550 4.6896 1.1762 H 0 0 0 0 0 0 -4.0142 3.2350 0.3565 H 0 0 0 0 0 0 -6.7023 3.6429 -1.0050 H 0 0 0 0 0 0 -9.6216 4.0952 -0.5901 H 0 0 0 0 0 0 -11.2895 5.0920 0.9562 H 0 0 0 0 0 0 -10.5427 6.2198 3.0430 H 0 0 0 0 0 0 -8.1189 6.3502 3.5810 H 0 0 0 0 0 0 -4.6127 6.5370 2.4572 H 0 0 0 0 0 0 -5.8602 6.2247 3.6701 H 0 0 0 0 0 0 -4.6518 4.9822 3.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC00591139 > 2.84693 > 9.91582e-05 > 1 > ZINC00591139-11 $$$$ ZINC00591206 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2512 1.5122 -0.1132 C 0 0 0 0 0 0 0.1150 -0.0094 0.0352 C 0 0 0 0 0 0 0.7444 -0.4991 1.3480 C 0 0 0 0 0 0 0.6987 -0.6884 -1.1122 N 0 0 0 0 0 0 0.3794 -1.9211 -1.6212 C 0 0 0 0 0 0 -0.5652 -2.6232 -1.0212 N 0 0 0 0 0 0 -0.8478 -3.8191 -1.5527 C 0 0 0 0 0 0 -0.1683 -4.3000 -2.6836 C 0 0 0 0 0 0 0.8121 -3.4770 -3.2501 C 0 0 0 0 0 0 1.0752 -2.2795 -2.6833 N 0 0 0 0 0 0 1.5237 -3.9445 -4.3995 N 0 0 0 0 0 0 1.4103 -5.2119 -4.8876 C 0 0 0 0 0 0 2.2110 -5.6554 -5.7183 O 0 0 0 0 0 0 0.3816 -5.9782 -4.4300 N 0 0 0 0 0 0 -0.4735 -5.6414 -3.2907 C 0 0 0 0 0 0 0.0901 -7.2111 -5.0758 C 0 0 0 0 0 0 0.3985 -8.4248 -4.4215 C 0 0 0 0 0 0 0.1190 -9.6567 -5.0439 C 0 0 0 0 0 0 -0.4766 -9.6820 -6.3193 C 0 0 0 0 0 0 -0.7993 -8.4749 -6.9691 C 0 0 0 0 0 0 -0.5240 -7.2385 -6.3529 C 0 0 0 0 0 0 -0.9896 -5.7817 -7.1609 Cl 0 0 0 0 0 0 2.4490 -3.0050 -5.0746 C 0 0 0 0 0 0 3.8886 -3.0358 -4.5161 C 0 0 0 0 0 0 4.8908 -1.7190 -5.2943 S 0 0 0 0 0 0 4.9440 -1.9749 -6.7378 O 0 0 0 0 0 0 4.4103 -0.4268 -4.7918 O 0 0 0 0 0 0 6.5484 -2.0101 -4.6053 C 0 0 0 0 0 0 1.2961 1.8232 -0.1422 H 0 0 0 0 0 0 -0.2294 1.8640 -1.0270 H 0 0 0 0 0 0 -0.2236 2.0292 0.7215 H 0 0 0 0 0 0 -0.9491 -0.2520 0.0553 H 0 0 0 0 0 0 0.6038 -1.5734 1.4734 H 0 0 0 0 0 0 1.8153 -0.2964 1.3805 H 0 0 0 0 0 0 0.2864 -0.0101 2.2082 H 0 0 0 0 0 0 1.4016 -0.2018 -1.6457 H 0 0 0 0 0 0 -1.6190 -4.4012 -1.0701 H 0 0 0 0 0 0 -1.5158 -5.6483 -3.6146 H 0 0 0 0 0 0 -0.3703 -6.4047 -2.5183 H 0 0 0 0 0 0 0.8648 -8.4155 -3.4472 H 0 0 0 0 0 0 0.3664 -10.5830 -4.5448 H 0 0 0 0 0 0 -0.6893 -10.6266 -6.7994 H 0 0 0 0 0 0 -1.2655 -8.4939 -7.9432 H 0 0 0 0 0 0 2.4766 -3.1969 -6.1494 H 0 0 0 0 0 0 2.0583 -1.9887 -5.0035 H 0 0 0 0 0 0 3.8948 -2.8555 -3.4423 H 0 0 0 0 0 0 4.3653 -3.9914 -4.7302 H 0 0 0 0 0 0 6.8919 -2.9989 -4.9006 H 0 0 0 0 0 0 7.2161 -1.2554 -5.0171 H 0 0 0 0 0 0 6.5119 -1.9136 -3.5229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 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 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 37 1 0 0 0 8 15 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 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00591206 > -126.311 > 6.89927e-05 > 1 > ZINC00591206-12 $$$$ ZINC00593145 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -6.9644 -0.5750 -8.4369 C 0 0 0 0 0 0 -8.1440 -0.0598 -7.8375 O 0 0 0 0 0 0 -8.0875 1.1899 -7.2608 C 0 0 0 0 0 0 -9.2628 1.6600 -6.6425 C 0 0 0 0 0 0 -9.2978 2.9242 -6.0242 C 0 0 0 0 0 0 -8.1487 3.7409 -6.0157 C 0 0 0 0 0 0 -6.9685 3.2816 -6.6373 C 0 0 0 0 0 0 -6.9357 2.0156 -7.2543 C 0 0 0 0 0 0 -8.1863 5.1027 -5.3375 C 0 0 0 0 0 0 -8.1949 5.0214 -3.8196 C 0 0 0 0 0 0 -7.2956 4.2010 -3.1196 C 0 0 0 0 0 0 -7.4133 4.1999 -1.7218 C 0 0 0 0 0 0 -8.3195 4.9664 -1.0920 N 0 0 0 0 0 0 -9.0957 5.7039 -1.8601 C 0 0 0 0 0 0 -9.1024 5.7779 -3.1757 N 0 0 0 0 0 0 -10.0070 6.4712 -1.2191 N 0 0 0 0 0 0 -6.5034 3.3549 -0.8439 C 0 0 0 0 0 0 -6.5231 1.8659 -1.2300 C 0 0 0 0 0 0 -5.5574 1.0509 -0.3519 C 0 0 0 0 0 0 -4.1946 1.6079 -0.4074 N 0 0 0 0 0 0 -4.1270 3.0185 0.0208 C 0 0 0 0 0 0 -5.0658 3.8972 -0.8283 C 0 0 0 0 0 0 -3.1648 0.8982 -0.9389 C 0 0 0 0 0 0 -3.3271 -0.1586 -1.5477 O 0 0 0 0 0 0 -1.7639 1.4147 -0.7667 C 0 0 0 0 0 0 -1.2482 1.7077 0.5272 C 0 0 0 0 0 0 0.0792 2.1662 0.6925 C 0 0 0 0 0 0 0.8706 2.3045 -0.4580 C 0 0 0 0 0 0 0.3844 1.9997 -1.7122 C 0 0 0 0 0 0 -0.9286 1.5425 -1.9034 C 0 0 0 0 0 0 1.3527 2.2106 -2.6388 O 0 0 0 0 0 0 2.4772 2.6558 -1.9243 C 0 0 0 0 0 0 2.1593 2.7171 -0.5573 O 0 0 0 0 0 0 -6.1549 -0.6650 -7.7113 H 0 0 0 0 0 0 -7.1664 -1.5713 -8.8299 H 0 0 0 0 0 0 -6.6365 0.0476 -9.2704 H 0 0 0 0 0 0 -10.1466 1.0389 -6.6413 H 0 0 0 0 0 0 -10.2088 3.2614 -5.5499 H 0 0 0 0 0 0 -6.0788 3.8946 -6.6406 H 0 0 0 0 0 0 -6.0130 1.6999 -7.7160 H 0 0 0 0 0 0 -9.0710 5.6399 -5.6822 H 0 0 0 0 0 0 -7.3275 5.6990 -5.6456 H 0 0 0 0 0 0 -6.5682 3.5930 -3.6373 H 0 0 0 0 0 0 -10.7652 6.8113 -1.7841 H 0 0 0 0 0 0 -10.1935 6.2193 -0.2643 H 0 0 0 0 0 0 -6.8866 3.4252 0.1761 H 0 0 0 0 0 0 -6.2409 1.7405 -2.2757 H 0 0 0 0 0 0 -7.5370 1.4745 -1.1374 H 0 0 0 0 0 0 -5.5950 0.0010 -0.6486 H 0 0 0 0 0 0 -5.8944 1.0707 0.6852 H 0 0 0 0 0 0 -4.4116 3.0754 1.0723 H 0 0 0 0 0 0 -3.1279 3.4469 -0.0431 H 0 0 0 0 0 0 -4.6846 3.9483 -1.8491 H 0 0 0 0 0 0 -5.0650 4.9206 -0.4505 H 0 0 0 0 0 0 -1.8737 1.5778 1.3989 H 0 0 0 0 0 0 0.4784 2.3961 1.6694 H 0 0 0 0 0 0 -1.2887 1.2944 -2.8915 H 0 0 0 0 0 0 2.7677 3.6458 -2.2779 H 0 0 0 0 0 0 3.3045 1.9614 -2.0762 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00593145 > -84.8167 > 6.31474e-05 > 1 > ZINC00593145-13 $$$$ ZINC00594672 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.1246 1.4470 -2.0594 C 0 0 0 0 0 0 -0.2086 1.6916 -0.5459 C 0 0 0 0 0 0 -0.5476 3.1507 -0.2111 C 0 0 0 0 0 0 -1.4549 0.5753 0.2153 S 0 0 0 0 0 0 -2.5020 0.2990 -0.7752 O 0 0 0 0 0 0 -1.7868 1.0684 1.5581 O 0 0 0 0 0 0 -0.5771 -0.8707 0.4010 N 0 0 1 0 0 0 0.2423 -1.1633 1.5778 C 0 0 1 0 0 0 0.4959 -0.2207 2.0656 H 0 0 0 0 0 0 -0.5795 -2.0096 2.5711 C 0 0 0 0 0 0 0.2602 -2.4476 3.7793 C 0 0 0 0 0 0 1.5124 -3.2118 3.3262 C 0 0 0 0 0 0 2.3601 -2.3602 2.3663 C 0 0 0 0 0 0 1.5534 -1.8690 1.1417 C 0 0 2 0 0 0 2.4001 -0.9685 0.2332 C 0 0 0 0 0 0 3.0318 0.1842 0.7524 C 0 0 0 0 0 0 3.7714 1.0410 -0.0857 C 0 0 0 0 0 0 3.8949 0.7599 -1.4684 C 0 0 0 0 0 0 3.2740 -0.3944 -1.9819 C 0 0 0 0 0 0 2.5347 -1.2509 -1.1443 C 0 0 0 0 0 0 4.5846 1.5459 -2.3647 O 0 0 0 0 0 0 5.1966 2.7377 -1.8869 C 0 0 0 0 0 0 5.9089 3.5253 -2.9841 C 0 0 0 0 0 0 5.9335 3.0288 -4.3080 C 0 0 0 0 0 0 6.5867 3.7431 -5.3305 C 0 0 0 0 0 0 7.2241 4.9630 -5.0407 C 0 0 0 0 0 0 7.2075 5.4673 -3.7266 C 0 0 0 0 0 0 6.5546 4.7566 -2.6967 C 0 0 0 0 0 0 6.5619 5.3144 -1.3505 C 0 0 0 0 0 0 6.5653 5.7540 -0.2807 N 0 0 0 0 0 0 1.1990 -2.9653 0.4624 F 0 0 0 0 0 0 0.6623 2.0475 -2.5156 H 0 0 0 0 0 0 0.0949 0.3996 -2.2687 H 0 0 0 0 0 0 -1.0658 1.6905 -2.5536 H 0 0 0 0 0 0 0.7442 1.4488 -0.0839 H 0 0 0 0 0 0 -0.5574 3.3134 0.8673 H 0 0 0 0 0 0 0.1789 3.8383 -0.6435 H 0 0 0 0 0 0 -1.5347 3.4176 -0.5906 H 0 0 0 0 0 0 -0.8539 -1.6439 -0.2011 H 0 0 0 0 0 0 -1.4473 -1.4432 2.9129 H 0 0 0 0 0 0 -0.9704 -2.8958 2.0690 H 0 0 0 0 0 0 0.5484 -1.5730 4.3642 H 0 0 0 0 0 0 -0.3407 -3.0749 4.4389 H 0 0 0 0 0 0 2.1082 -3.4990 4.1934 H 0 0 0 0 0 0 1.2197 -4.1406 2.8340 H 0 0 0 0 0 0 2.7555 -1.5129 2.9255 H 0 0 0 0 0 0 3.2249 -2.9338 2.0306 H 0 0 0 0 0 0 2.9385 0.4324 1.7991 H 0 0 0 0 0 0 4.2291 1.9115 0.3591 H 0 0 0 0 0 0 3.3611 -0.6220 -3.0343 H 0 0 0 0 0 0 2.0604 -2.1210 -1.5741 H 0 0 0 0 0 0 4.4350 3.3807 -1.4419 H 0 0 0 0 0 0 5.9275 2.4864 -1.1163 H 0 0 0 0 0 0 5.4504 2.0931 -4.5507 H 0 0 0 0 0 0 6.5981 3.3527 -6.3384 H 0 0 0 0 0 0 7.7256 5.5112 -5.8257 H 0 0 0 0 0 0 7.6997 6.4055 -3.5106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 30 3 0 0 0 M END > ZINC00594672 > 8_S_7_14_10_9 > 14_S_31_8_15_13 > -27.6384 > 8.56109e-05 > 1 > 7_R_4_8_39 > 8_S_7_14_10_9 > 14_S_31_8_15_13 > 7_R_4_8_39 > 8_S_7_14_10_9 > 14_S_31_8_15_13 > ZINC00594672-14 $$$$ ZINC00594778 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.0141 2.0062 4.2379 C 0 0 0 0 0 0 -5.6506 2.7061 4.2480 C 0 0 0 0 0 0 -4.6014 1.8178 4.7124 N 0 0 0 0 0 0 -4.2040 1.6867 6.0372 C 0 0 0 0 0 0 -3.1917 0.7689 6.1335 C 0 0 0 0 0 0 -2.9410 0.2940 4.8059 C 0 0 0 0 0 0 -3.8407 0.9654 3.9237 C 0 0 0 0 0 0 -3.8460 0.7122 2.5414 C 0 0 0 0 0 0 -2.9412 -0.2237 2.0117 C 0 0 0 0 0 0 -2.0395 -0.9029 2.8543 C 0 0 0 0 0 0 -2.0428 -0.6435 4.2416 C 0 0 0 0 0 0 -2.9319 -0.5139 0.2436 S 0 0 0 0 0 0 -4.3166 -0.5388 -0.2476 O 0 0 0 0 0 0 -1.9675 -1.5703 -0.0949 O 0 0 0 0 0 0 -2.2827 0.9517 -0.3840 N 0 0 0 0 0 0 -1.1832 1.6339 -0.0120 C 0 0 0 0 0 0 -0.0942 1.0021 0.6260 C 0 0 0 0 0 0 1.0373 1.7487 1.0014 C 0 0 0 0 0 0 1.0943 3.1304 0.7419 C 0 0 0 0 0 0 0.0118 3.7796 0.1027 C 0 0 0 0 0 0 -1.1141 3.0184 -0.2817 C 0 0 0 0 0 0 0.0101 5.1658 -0.2174 N 0 0 0 0 0 0 0.7127 6.1707 0.3346 C 0 0 0 0 0 0 1.4918 6.0223 1.2736 O 0 0 0 0 0 0 0.4969 7.5911 -0.2444 C 0 0 0 0 0 0 1.8519 8.1225 -0.7537 C 0 0 0 0 0 0 -0.5227 7.6169 -1.4090 C 0 0 0 0 0 0 -0.0102 8.5103 0.8853 C 0 0 0 0 0 0 -7.7963 2.6813 3.8903 H 0 0 0 0 0 0 -7.0066 1.1381 3.5777 H 0 0 0 0 0 0 -7.2894 1.6636 5.2359 H 0 0 0 0 0 0 -5.6798 3.5845 4.8940 H 0 0 0 0 0 0 -5.3965 3.0627 3.2491 H 0 0 0 0 0 0 -4.6794 2.2647 6.8175 H 0 0 0 0 0 0 -2.6771 0.4546 7.0294 H 0 0 0 0 0 0 -4.5352 1.2176 1.8837 H 0 0 0 0 0 0 -1.3515 -1.6202 2.4277 H 0 0 0 0 0 0 -1.3517 -1.1662 4.8858 H 0 0 0 0 0 0 -2.9559 1.4426 -0.9452 H 0 0 0 0 0 0 -0.1050 -0.0591 0.8269 H 0 0 0 0 0 0 1.8686 1.2588 1.4868 H 0 0 0 0 0 0 1.9837 3.6706 1.0322 H 0 0 0 0 0 0 -1.9406 3.5067 -0.7761 H 0 0 0 0 0 0 -0.6401 5.4608 -0.9267 H 0 0 0 0 0 0 2.2557 7.4912 -1.5463 H 0 0 0 0 0 0 1.7615 9.1334 -1.1514 H 0 0 0 0 0 0 2.5957 8.1543 0.0446 H 0 0 0 0 0 0 -1.5111 7.2801 -1.0931 H 0 0 0 0 0 0 -0.6437 8.6298 -1.7950 H 0 0 0 0 0 0 -0.1993 6.9973 -2.2470 H 0 0 0 0 0 0 0.6973 8.5529 1.7154 H 0 0 0 0 0 0 -0.1576 9.5318 0.5341 H 0 0 0 0 0 0 -0.9608 8.1597 1.2892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 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 2 0 0 0 6 7 1 0 0 0 7 8 2 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 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00594778 > -7.89032 > 7.03329e-05 > 1 > ZINC00594778-15 $$$$ ZINC00595262 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.5817 0.1119 0.5045 C 0 0 0 0 0 0 -1.3046 0.6926 1.6709 S 0 0 0 0 0 0 -1.4237 -0.0789 2.9150 O 0 0 0 0 0 0 -1.4101 2.1574 1.7260 O 0 0 0 0 0 0 0.2829 0.2943 0.9206 C 0 0 0 0 0 0 1.1020 1.3649 0.5034 C 0 0 0 0 0 0 2.3901 1.1198 -0.0085 C 0 0 0 0 0 0 2.8728 -0.2042 -0.1115 C 0 0 0 0 0 0 2.0326 -1.2753 0.2653 C 0 0 0 0 0 0 0.7414 -1.0383 0.7803 C 0 0 0 0 0 0 -0.2113 -2.4077 1.2267 Cl 0 0 0 0 0 0 4.2921 -0.4866 -0.6182 C 0 0 1 0 0 0 4.3888 -1.5654 -0.7499 H 0 0 0 0 0 0 4.5856 0.1591 -1.9949 C 0 0 0 0 0 0 3.5626 -0.1835 -3.0976 C 0 0 0 0 0 0 3.4983 -1.6698 -3.4637 C 0 0 0 0 0 0 2.8687 -1.7123 -4.8609 C 0 0 0 0 0 0 3.0776 -0.3185 -5.4719 C 0 0 0 0 0 0 3.8704 0.4870 -4.4380 C 0 0 0 0 0 0 5.3551 -0.1107 0.4404 C 0 0 0 0 0 0 6.5291 0.0666 0.1135 O 0 0 0 0 0 0 4.9544 0.0002 1.7205 N 0 0 0 0 0 0 5.7718 0.3453 2.8268 C 0 0 0 0 0 0 7.1080 0.5942 2.7808 N 0 0 0 0 0 0 7.6386 0.5504 1.9122 H 0 0 0 0 0 0 7.5583 0.9005 4.0619 C 0 0 0 0 0 0 8.8234 1.2262 4.5409 C 0 0 0 0 0 0 8.9276 1.4844 5.9250 C 0 0 0 0 0 0 7.8028 1.4142 6.7741 C 0 0 0 0 0 0 6.5229 1.0827 6.2778 C 0 0 0 0 0 0 6.4296 0.8296 4.9119 C 0 0 0 0 0 0 -2.5149 -0.9682 0.3951 H 0 0 0 0 0 0 -3.5556 0.3722 0.9153 H 0 0 0 0 0 0 -2.4469 0.6057 -0.4551 H 0 0 0 0 0 0 0.7455 2.3816 0.5968 H 0 0 0 0 0 0 3.0024 1.9578 -0.3144 H 0 0 0 0 0 0 2.3709 -2.2978 0.1662 H 0 0 0 0 0 0 4.6309 1.2436 -1.8878 H 0 0 0 0 0 0 5.5805 -0.1398 -2.3306 H 0 0 0 0 0 0 2.5657 0.1396 -2.7933 H 0 0 0 0 0 0 4.5053 -2.0878 -3.5115 H 0 0 0 0 0 0 2.9312 -2.2585 -2.7418 H 0 0 0 0 0 0 1.8018 -1.9301 -4.7925 H 0 0 0 0 0 0 3.3183 -2.4951 -5.4737 H 0 0 0 0 0 0 2.1104 0.1527 -5.6535 H 0 0 0 0 0 0 3.5983 -0.3641 -6.4296 H 0 0 0 0 0 0 3.6091 1.5461 -4.4498 H 0 0 0 0 0 0 4.9358 0.4102 -4.6621 H 0 0 0 0 0 0 3.9673 -0.1536 1.8718 H 0 0 0 0 0 0 9.6956 1.2844 3.9028 H 0 0 0 0 0 0 9.8917 1.7428 6.3480 H 0 0 0 0 0 0 7.9286 1.6206 7.8309 H 0 0 0 0 0 0 5.6740 1.0352 6.9472 H 0 0 0 0 0 0 5.3382 0.4824 4.1114 N 0 3 0 0 0 0 4.3861 0.3564 4.4318 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 54 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00595262 > 12_R_20_8_14_13 > 36.4864 > 8.89213e-05 > 1 > 12_R_20_8_14_13 > 12_R_20_8_14_13 > ZINC00595262-16 $$$$ ZINC00595372 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2208 6.3451 2.5127 C 0 0 0 0 0 0 -1.6289 6.8408 2.5172 C 0 0 0 0 0 0 -2.7529 6.0362 2.5818 C 0 0 0 0 0 0 -2.9236 4.6425 2.6572 C 0 0 0 0 0 0 -4.2430 4.1402 2.7095 C 0 0 0 0 0 0 -5.3556 5.0205 2.6801 C 0 0 0 0 0 0 -5.1494 6.4203 2.6140 C 0 0 0 0 0 0 -3.8302 6.9014 2.5616 C 0 0 0 0 0 0 -3.4601 8.1967 2.4876 N 0 0 0 0 0 0 -2.0796 8.1531 2.4604 N 0 0 0 0 0 0 -1.3223 9.3840 2.3822 C 0 0 0 0 0 0 -6.6087 4.5203 2.7428 N 0 0 0 0 0 0 -7.0119 4.0740 4.0777 C 0 0 0 0 0 0 -7.4776 4.3637 1.7064 C 0 0 0 0 0 0 -7.1268 4.7379 0.4022 C 0 0 0 0 0 0 -8.0922 4.5340 -0.5890 C 0 0 0 0 0 0 -9.2903 4.0000 -0.3141 N 0 0 0 0 0 0 -9.5197 3.6830 0.9489 C 0 0 0 0 0 0 -8.6882 3.8319 1.9646 N 0 0 0 0 0 0 -10.7370 3.1457 1.2940 N 0 0 0 0 0 0 -11.9085 2.9316 0.6612 C 0 0 0 0 0 0 -11.9777 2.5562 -0.6989 C 0 0 0 0 0 0 -13.2217 2.3193 -1.3141 C 0 0 0 0 0 0 -14.4164 2.4451 -0.5743 C 0 0 0 0 0 0 -14.3507 2.8100 0.7865 C 0 0 0 0 0 0 -13.1057 3.0507 1.3981 C 0 0 0 0 0 0 -15.7591 2.1680 -1.2306 C 0 0 0 0 0 0 -16.7260 3.7167 -1.4723 S 0 0 0 0 0 0 -17.1281 4.2308 -0.1567 O 0 0 0 0 0 0 -16.0114 4.5785 -2.4216 O 0 0 0 0 0 0 -18.2338 3.1252 -2.3057 C 0 0 0 0 0 0 -0.0064 5.7882 3.4246 H 0 0 0 0 0 0 0.4891 7.1692 2.4477 H 0 0 0 0 0 0 -0.0479 5.6853 1.6626 H 0 0 0 0 0 0 -2.0756 3.9746 2.6752 H 0 0 0 0 0 0 -4.4040 3.0733 2.7680 H 0 0 0 0 0 0 -5.9806 7.1092 2.6010 H 0 0 0 0 0 0 -0.7152 9.3837 1.4771 H 0 0 0 0 0 0 -1.9949 10.2423 2.3565 H 0 0 0 0 0 0 -0.6727 9.4703 3.2531 H 0 0 0 0 0 0 -6.2449 4.2658 4.8293 H 0 0 0 0 0 0 -7.9190 4.5922 4.3915 H 0 0 0 0 0 0 -7.2189 3.0032 4.0729 H 0 0 0 0 0 0 -6.1681 5.1666 0.1568 H 0 0 0 0 0 0 -7.8985 4.7982 -1.6180 H 0 0 0 0 0 0 -10.7911 3.0595 2.2935 H 0 0 0 0 0 0 -11.0766 2.4482 -1.2842 H 0 0 0 0 0 0 -13.2424 2.0458 -2.3587 H 0 0 0 0 0 0 -15.2548 2.9226 1.3683 H 0 0 0 0 0 0 -13.0836 3.3382 2.4390 H 0 0 0 0 0 0 -15.6203 1.7050 -2.2050 H 0 0 0 0 0 0 -16.3441 1.4974 -0.6050 H 0 0 0 0 0 0 -18.7518 2.4193 -1.6610 H 0 0 0 0 0 0 -18.8712 3.9897 -2.4839 H 0 0 0 0 0 0 -17.9668 2.6706 -3.2568 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 10 1 0 0 0 2 3 2 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00595372 > -143.733 > 7.69448e-05 > 1 > ZINC00595372-17 $$$$ ZINC00595641 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -2.3890 4.9047 -2.8925 C 0 0 0 0 0 0 -2.6809 5.3399 -1.4500 C 0 0 2 0 0 0 -3.6800 5.7762 -1.4185 H 0 0 0 0 0 0 -1.6753 6.3199 -0.9385 C 0 0 0 0 0 0 -1.7846 7.7421 -0.9769 C 0 0 0 0 0 0 -0.7316 8.3718 -0.3667 C 0 0 0 0 0 0 0.4128 7.2272 0.2771 S 0 0 0 0 0 0 -0.5253 5.8822 -0.3398 C 0 0 0 0 0 0 -0.1996 4.4749 -0.1948 C 0 0 0 0 0 0 1.0026 3.8754 0.0126 C 0 0 0 0 0 0 1.0490 2.4415 0.2214 C 0 0 0 0 0 0 -0.0524 1.6633 0.2007 C 0 0 0 0 0 0 -1.3677 2.2976 0.0058 C 0 0 0 0 0 0 -2.4223 1.6573 0.0454 O 0 0 0 0 0 0 -1.3688 3.6463 -0.2214 N 0 0 0 0 0 0 -2.6498 4.2238 -0.4877 N 0 0 1 0 0 0 0.0862 0.2150 0.4818 C 0 0 0 0 0 0 -0.5713 -0.7395 -0.3271 C 0 0 0 0 0 0 -0.4154 -2.1160 -0.0736 C 0 0 0 0 0 0 0.4039 -2.5501 0.9857 C 0 0 0 0 0 0 1.0679 -1.6063 1.7922 C 0 0 0 0 0 0 0.9125 -0.2291 1.5405 C 0 0 0 0 0 0 2.2845 4.5760 -0.0493 C 0 0 0 0 0 0 2.6098 5.3496 -0.9473 O 0 0 0 0 0 0 3.1740 4.3111 0.9955 N 0 0 0 0 0 0 2.7199 4.4202 2.3761 C 0 0 0 0 0 0 4.1642 4.8184 2.7005 C 0 0 0 0 0 0 4.3073 5.2004 1.2253 C 0 0 0 0 0 0 4.2775 5.9351 3.5685 O 0 0 0 0 0 0 4.0811 5.5941 4.9304 C 0 0 0 0 0 0 -3.1218 4.1737 -3.2345 H 0 0 0 0 0 0 -2.4260 5.7566 -3.5715 H 0 0 0 0 0 0 -1.4008 4.4528 -2.9845 H 0 0 0 0 0 0 -2.6266 8.2439 -1.4316 H 0 0 0 0 0 0 -0.5578 9.4315 -0.2462 H 0 0 0 0 0 0 2.0116 1.9762 0.3813 H 0 0 0 0 0 0 -3.1326 4.4418 0.3809 H 0 0 0 0 0 0 -1.2035 -0.4201 -1.1437 H 0 0 0 0 0 0 -0.9272 -2.8381 -0.6931 H 0 0 0 0 0 0 0.5213 -3.6066 1.1797 H 0 0 0 0 0 0 1.6955 -1.9395 2.6059 H 0 0 0 0 0 0 1.4240 0.4820 2.1723 H 0 0 0 0 0 0 2.0004 5.2271 2.5373 H 0 0 0 0 0 0 2.3990 3.4770 2.8194 H 0 0 0 0 0 0 4.8021 3.9741 2.9728 H 0 0 0 0 0 0 5.2337 4.8710 0.7542 H 0 0 0 0 0 0 4.0920 6.2539 1.0291 H 0 0 0 0 0 0 3.0852 5.1825 5.0988 H 0 0 0 0 0 0 4.8217 4.8668 5.2657 H 0 0 0 0 0 0 4.1834 6.4858 5.5490 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 16 1 0 0 0 2 4 1 0 0 0 4 8 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 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 28 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 27 28 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00595641 > 2_R_16_4_1_3 > 62.2191 > 9.434e-05 > 1 > 2_R_16_4_1_3 > 16_S_15_2_37 > 2_R_16_4_1_3 > 16_S_15_2_37 > ZINC00595641-18 $$$$ ZINC00597525 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.7390 -4.9657 4.0629 C 0 0 0 0 0 0 2.5170 -4.9174 2.7858 C 0 0 0 0 0 0 2.5080 -5.8137 1.7480 C 0 0 0 0 0 0 3.4008 -5.3119 0.8055 N 0 0 0 0 0 0 3.7845 -5.7849 -0.4170 C 0 0 0 0 0 0 4.6964 -5.0809 -1.1701 C 0 0 0 0 0 0 5.2326 -3.8652 -0.6856 C 0 0 0 0 0 0 4.8429 -3.3731 0.5412 C 0 0 0 0 0 0 3.9129 -4.1014 1.3389 C 0 0 0 0 0 0 3.3753 -3.8594 2.5335 N 0 0 0 0 0 0 5.3485 -2.1885 1.0205 O 0 0 0 0 0 0 5.0072 -1.0158 0.2864 C 0 0 1 0 0 0 5.3465 -1.1002 -0.7471 H 0 0 0 0 0 0 3.5311 -0.6794 0.3196 C 0 0 0 0 0 0 2.4846 -1.3498 -0.3426 C 0 0 0 0 0 0 1.1678 -0.8631 -0.1855 C 0 0 0 0 0 0 0.9136 0.2774 0.6109 C 0 0 0 0 0 0 1.9744 0.9480 1.2573 C 0 0 0 0 0 0 3.2793 0.4487 1.0918 C 0 0 0 0 0 0 4.5446 1.0069 1.6814 C 0 0 0 0 0 0 5.6759 0.1936 0.9958 C 0 0 2 0 0 0 6.4142 -0.1501 1.7230 H 0 0 0 0 0 0 6.3216 0.9780 -0.0029 O 0 0 0 0 0 0 7.3181 1.8079 0.3403 C 0 0 0 0 0 0 7.7262 1.9908 1.4876 O 0 0 0 0 0 0 7.9041 2.5367 -0.8725 C 0 0 0 0 0 0 8.9279 3.4356 -0.4708 O 0 0 0 0 0 0 9.4927 4.1271 -1.5690 C 0 0 0 0 0 0 -0.3536 0.7323 0.7483 F 0 0 0 0 0 0 1.7158 -7.0702 1.5781 C 0 0 0 0 0 0 2.5235 -8.1808 1.2554 O 0 0 0 0 0 0 0.6665 -4.9548 3.8712 H 0 0 0 0 0 0 1.9698 -5.8682 4.6286 H 0 0 0 0 0 0 1.9667 -4.1118 4.7019 H 0 0 0 0 0 0 3.3525 -6.7310 -0.7241 H 0 0 0 0 0 0 5.0131 -5.4701 -2.1339 H 0 0 0 0 0 0 5.9630 -3.3214 -1.2767 H 0 0 0 0 0 0 2.6816 -2.2200 -0.9507 H 0 0 0 0 0 0 0.3449 -1.3625 -0.6744 H 0 0 0 0 0 0 1.7812 1.8208 1.8631 H 0 0 0 0 0 0 4.5431 0.8228 2.7561 H 0 0 0 0 0 0 4.6272 2.0815 1.5174 H 0 0 0 0 0 0 8.3048 1.8001 -1.5695 H 0 0 0 0 0 0 7.1065 3.0805 -1.3796 H 0 0 0 0 0 0 10.2711 4.8033 -1.2149 H 0 0 0 0 0 0 9.9462 3.4352 -2.2800 H 0 0 0 0 0 0 8.7411 4.7225 -2.0892 H 0 0 0 0 0 0 1.1705 -7.2955 2.4954 H 0 0 0 0 0 0 0.9679 -6.9339 0.7958 H 0 0 0 0 0 0 1.9958 -8.9651 1.3027 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC00597525 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > 45.1076 > 7.23045e-05 > 1 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > 12_S_11_21_14_13 > 21_S_23_12_20_22 > ZINC00597525-19 $$$$ ZINC00599333 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -12.8816 3.5991 -1.6716 C 0 0 0 0 0 0 -11.4286 3.6167 -1.8233 N 0 0 0 0 0 0 -10.6409 2.5428 -2.0946 C 0 0 0 0 0 0 -11.2726 1.0086 -2.3387 S 0 0 0 0 0 0 -9.1190 2.8918 -2.2098 C 0 0 2 0 0 0 -8.8647 3.1008 -3.7460 C 0 0 0 0 0 0 -7.3886 3.2667 -4.1816 C 0 0 0 0 0 0 -6.5057 2.1458 -3.6386 C 0 0 0 0 0 0 -6.6903 2.0147 -2.1255 C 0 0 0 0 0 0 -8.1637 1.6963 -1.7745 C 0 0 1 0 0 0 -8.4195 0.8277 -2.3831 H 0 0 0 0 0 0 -8.2656 1.2179 -0.3035 C 0 0 0 0 0 0 -7.7317 -0.2041 -0.0420 C 0 0 0 0 0 0 -7.6173 -0.4481 1.4003 N 0 0 2 0 0 0 -6.0896 -0.2615 2.1672 S 0 0 0 0 0 0 -5.1107 -0.9951 1.3520 O 0 0 0 0 0 0 -6.2906 -0.5889 3.5847 O 0 0 0 0 0 0 -5.7736 1.4948 2.0086 C 0 0 0 0 0 0 -6.5132 2.4041 2.7861 C 0 0 0 0 0 0 -6.3387 3.7885 2.5897 C 0 0 0 0 0 0 -5.4339 4.2723 1.6215 C 0 0 0 0 0 0 -4.6753 3.3442 0.8630 C 0 0 0 0 0 0 -4.8458 1.9587 1.0570 C 0 0 0 0 0 0 -5.3503 5.6389 1.4749 O 0 0 0 0 0 0 -4.6178 6.1472 0.3702 C 0 0 0 0 0 0 -8.8551 4.1823 -1.3620 C 0 0 0 0 0 0 -8.4486 5.4115 -1.9344 C 0 0 0 0 0 0 -8.2375 6.5304 -1.1134 C 0 0 0 0 0 0 -8.4606 6.4074 0.2649 C 0 0 0 0 0 0 -8.9068 5.2721 0.8244 N 0 0 0 0 0 0 -9.0804 4.1969 0.0378 C 0 0 0 0 0 0 -13.2478 4.5994 -1.4406 H 0 0 0 0 0 0 -13.3663 3.2641 -2.5899 H 0 0 0 0 0 0 -13.1807 2.9343 -0.8597 H 0 0 0 0 0 0 -10.9396 4.4901 -1.6781 H 0 0 0 0 0 0 -9.2398 2.2296 -4.2872 H 0 0 0 0 0 0 -9.4590 3.9322 -4.1273 H 0 0 0 0 0 0 -7.3310 3.2789 -5.2707 H 0 0 0 0 0 0 -6.9665 4.2149 -3.8589 H 0 0 0 0 0 0 -6.7566 1.2028 -4.1270 H 0 0 0 0 0 0 -5.4597 2.3460 -3.8747 H 0 0 0 0 0 0 -6.3710 2.9299 -1.6250 H 0 0 0 0 0 0 -6.0197 1.2334 -1.7722 H 0 0 0 0 0 0 -9.3021 1.2262 0.0314 H 0 0 0 0 0 0 -7.7372 1.9297 0.3231 H 0 0 0 0 0 0 -6.7648 -0.3788 -0.5125 H 0 0 0 0 0 0 -8.4159 -0.9362 -0.4734 H 0 0 0 0 0 0 -8.0101 -1.3472 1.6747 H 0 0 0 0 0 0 -7.2283 2.0315 3.5051 H 0 0 0 0 0 0 -6.9248 4.4896 3.1665 H 0 0 0 0 0 0 -3.9643 3.6689 0.1192 H 0 0 0 0 0 0 -4.2875 1.2490 0.4644 H 0 0 0 0 0 0 -3.5540 5.9247 0.4616 H 0 0 0 0 0 0 -4.7259 7.2311 0.3362 H 0 0 0 0 0 0 -4.9929 5.7490 -0.5739 H 0 0 0 0 0 0 -8.3149 5.5428 -2.9944 H 0 0 0 0 0 0 -7.9143 7.4729 -1.5302 H 0 0 0 0 0 0 -8.3108 7.2478 0.9265 H 0 0 0 0 0 0 -9.4758 3.3393 0.5559 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 31 59 1 0 0 0 M END > ZINC00599333 > 5_R_3_26_10_6 > 10_S_5_12_9_11 > -31.6487 > 0.000125386 > 1 > 5_R_3_26_10_6 > 10_S_5_12_9_11 > 14_R_15_13_48 > 5_R_3_26_10_6 > 10_S_5_12_9_11 > 14_R_15_13_48 > ZINC00599333-20 $$$$ ZINC00600012 3D Structure written by MMmdl. 66 70 0 0 1 0 999 V2000 1.7933 1.8276 1.3841 C 0 0 0 0 0 0 1.4156 1.9811 -0.1193 C 0 0 1 0 0 0 1.8527 3.4076 -0.5989 C 0 0 0 0 0 0 3.1598 3.4194 -1.4375 C 0 0 0 0 0 0 4.1752 2.3765 -0.9137 C 0 0 1 0 0 0 4.2381 2.5642 0.1553 H 0 0 0 0 0 0 3.6113 0.9411 -1.1305 C 0 0 2 0 0 0 3.7748 0.6649 -2.1711 H 0 0 0 0 0 0 2.0658 0.8970 -0.9974 C 0 0 1 0 0 0 1.7295 1.1079 -2.0142 H 0 0 0 0 0 0 1.3516 -0.4076 -0.6346 C 0 0 0 0 0 0 -0.0778 0.0362 -0.2578 C 0 0 0 0 0 0 -0.0963 1.5925 -0.2276 C 0 0 2 0 0 0 -0.5999 1.9496 0.6695 H 0 0 0 0 0 0 -0.9164 2.1316 -1.4313 C 0 0 0 0 0 0 -0.3651 2.3715 -2.5067 O 0 0 0 0 0 0 -2.3854 2.3256 -1.2367 C 0 0 0 0 0 0 -3.0870 1.7728 -0.1377 C 0 0 0 0 0 0 -4.4755 1.9689 -0.0022 C 0 0 0 0 0 0 -5.1908 2.7097 -0.9662 C 0 0 0 0 0 0 -4.5000 3.2535 -2.0675 C 0 0 0 0 0 0 -3.1116 3.0587 -2.2034 C 0 0 0 0 0 0 -6.6877 2.9363 -0.8301 C 0 0 0 0 0 0 -7.3488 1.9309 -0.0873 O 0 0 0 0 0 0 4.4252 -0.0793 -0.3189 C 0 0 0 0 0 0 5.9117 -0.0158 -0.7246 C 0 0 0 0 0 0 6.4740 1.4245 -0.5957 C 0 0 2 0 0 0 6.3522 1.6632 0.4641 H 0 0 0 0 0 0 5.6538 2.4830 -1.3956 C 0 0 2 0 0 0 6.2813 3.8248 -1.0483 C 0 0 0 0 0 0 7.5778 3.9582 -0.7044 C 0 0 0 0 0 0 8.5031 2.8268 -0.7021 C 0 0 0 0 0 0 9.7216 2.9828 -0.6427 O 0 0 0 0 0 0 7.9277 1.5973 -0.8168 N 0 0 0 0 0 0 8.7531 0.3959 -1.0021 C 0 0 0 0 0 0 5.7873 2.3044 -2.9280 C 0 0 0 0 0 0 1.5272 0.8518 1.7885 H 0 0 0 0 0 0 2.8521 1.9571 1.5859 H 0 0 0 0 0 0 1.2693 2.5662 1.9914 H 0 0 0 0 0 0 1.9955 4.0521 0.2693 H 0 0 0 0 0 0 1.0822 3.9165 -1.1741 H 0 0 0 0 0 0 3.5642 4.4293 -1.4304 H 0 0 0 0 0 0 2.9254 3.2027 -2.4808 H 0 0 0 0 0 0 1.8233 -0.8934 0.2196 H 0 0 0 0 0 0 1.3599 -1.1172 -1.4629 H 0 0 0 0 0 0 -0.3502 -0.3648 0.7188 H 0 0 0 0 0 0 -0.7998 -0.3724 -0.9677 H 0 0 0 0 0 0 -2.5848 1.1810 0.6123 H 0 0 0 0 0 0 -4.9958 1.5404 0.8427 H 0 0 0 0 0 0 -5.0331 3.8210 -2.8164 H 0 0 0 0 0 0 -2.6013 3.4793 -3.0593 H 0 0 0 0 0 0 -6.8533 3.9021 -0.3509 H 0 0 0 0 0 0 -7.1380 2.9880 -1.8225 H 0 0 0 0 0 0 -8.2734 2.1255 -0.0703 H 0 0 0 0 0 0 4.3142 0.1134 0.7485 H 0 0 0 0 0 0 4.0556 -1.0896 -0.4950 H 0 0 0 0 0 0 6.4677 -0.7040 -0.0876 H 0 0 0 0 0 0 6.0250 -0.3789 -1.7462 H 0 0 0 0 0 0 5.6555 4.7027 -1.0598 H 0 0 0 0 0 0 7.9670 4.9356 -0.4632 H 0 0 0 0 0 0 8.3569 -0.2313 -1.7998 H 0 0 0 0 0 0 9.7837 0.6216 -1.2806 H 0 0 0 0 0 0 8.7874 -0.1859 -0.0812 H 0 0 0 0 0 0 5.5030 1.3124 -3.2722 H 0 0 0 0 0 0 5.1715 3.0254 -3.4657 H 0 0 0 0 0 0 6.8148 2.4571 -3.2597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 9 1 0 0 0 2 13 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 5 7 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 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 27 34 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 30 31 2 0 0 0 30 59 1 0 0 0 31 32 1 0 0 0 31 60 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 61 1 0 0 0 35 62 1 0 0 0 35 63 1 0 0 0 36 64 1 0 0 0 36 65 1 0 0 0 36 66 1 0 0 0 M END > ZINC00600012 > 2_R_13_9_3_1 > 5_S_29_7_4_6 > 7_S_5_9_25_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 27_R_34_29_26_28 > 29_R_27_5_30_36 > 90.2376 > 9.72571e-05 > 1 > 2_R_13_9_3_1 > 5_S_29_7_4_6 > 7_S_5_9_25_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 27_R_34_29_26_28 > 29_R_27_5_30_36 > 2_R_13_9_3_1 > 5_S_29_7_4_6 > 7_S_5_9_25_8 > 9_R_2_7_11_10 > 13_S_15_2_12_14 > 27_R_34_29_26_28 > 29_R_27_5_30_36 > ZINC00600012-21 $$$$ ZINC00602018 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.7509 -0.3962 -7.3764 C 0 0 0 0 0 0 4.7648 -1.0386 -6.0067 C 0 0 0 0 0 0 3.9352 -2.1426 -5.6990 C 0 0 0 0 0 0 3.9451 -2.7223 -4.4771 N 0 0 0 0 0 0 4.7831 -2.1786 -3.5633 C 0 0 0 0 0 0 5.6191 -1.0790 -3.8690 C 0 0 0 0 0 0 5.6148 -0.5046 -5.0991 N 0 0 0 0 0 0 6.4661 -0.5860 -2.8972 O 0 0 0 0 0 0 7.2475 0.5595 -3.2170 C 0 0 0 0 0 0 4.8347 -2.7015 -2.3338 N 0 0 0 0 0 0 3.5217 -2.8534 -1.2434 S 0 0 0 0 0 0 4.1347 -3.3279 0.0050 O 0 0 0 0 0 0 2.8421 -1.5524 -1.3088 O 0 0 0 0 0 0 2.4756 -4.1567 -1.9082 C 0 0 0 0 0 0 3.0698 -5.2078 -2.6299 C 0 0 0 0 0 0 2.2500 -6.2190 -3.1650 C 0 0 0 0 0 0 0.8653 -6.1347 -2.9514 C 0 0 0 0 0 0 0.2903 -5.1445 -2.2446 N 0 0 0 0 0 0 1.0742 -4.1740 -1.7134 C 0 0 0 0 0 0 0.3322 -3.1921 -0.9010 C 0 0 0 0 0 0 0.6251 -3.0082 0.4673 C 0 0 0 0 0 0 -0.0902 -2.0711 1.2376 C 0 0 0 0 0 0 -1.1210 -1.3005 0.6662 C 0 0 0 0 0 0 -1.4245 -1.4884 -0.7048 C 0 0 0 0 0 0 -0.7056 -2.4263 -1.4722 C 0 0 0 0 0 0 -1.7605 -0.4088 1.5030 O 0 0 0 0 0 0 -2.8383 0.3829 1.0146 C 0 0 0 0 0 0 -4.1286 -0.4515 0.9653 C 0 0 0 0 0 0 -2.9802 1.5655 1.9781 C 0 0 0 0 0 0 4.7313 0.6904 -7.2881 H 0 0 0 0 0 0 5.6435 -0.6805 -7.9338 H 0 0 0 0 0 0 3.8750 -0.7062 -7.9468 H 0 0 0 0 0 0 3.2639 -2.5642 -6.4328 H 0 0 0 0 0 0 7.9331 0.3573 -4.0412 H 0 0 0 0 0 0 6.6172 1.4109 -3.4786 H 0 0 0 0 0 0 7.8451 0.8441 -2.3512 H 0 0 0 0 0 0 5.6008 -2.2716 -1.8370 H 0 0 0 0 0 0 4.1385 -5.2363 -2.7809 H 0 0 0 0 0 0 2.6716 -7.0353 -3.7323 H 0 0 0 0 0 0 0.2019 -6.8871 -3.3516 H 0 0 0 0 0 0 1.4096 -3.5880 0.9316 H 0 0 0 0 0 0 0.1543 -1.9396 2.2813 H 0 0 0 0 0 0 -2.2060 -0.9314 -1.1959 H 0 0 0 0 0 0 -0.9501 -2.5662 -2.5149 H 0 0 0 0 0 0 -2.6082 0.7953 0.0319 H 0 0 0 0 0 0 -4.0379 -1.3015 0.2899 H 0 0 0 0 0 0 -4.3759 -0.8451 1.9514 H 0 0 0 0 0 0 -4.9715 0.1497 0.6244 H 0 0 0 0 0 0 -2.0597 2.1489 2.0116 H 0 0 0 0 0 0 -3.7853 2.2327 1.6701 H 0 0 0 0 0 0 -3.1931 1.2254 2.9919 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 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00602018 > -27.949 > 6.02824e-05 > 1 > ZINC00602018-22 $$$$ ZINC00603301 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0645 4.7092 0.5212 C 0 0 0 0 0 0 0.5037 3.7457 -0.5434 C 0 0 0 0 0 0 0.8310 4.4496 -1.8772 C 0 0 0 0 0 0 1.6409 2.9117 -0.0358 N 0 0 0 0 0 0 1.5081 1.4845 -0.0078 C 0 0 0 0 0 0 2.5170 0.6764 0.4288 C 0 0 0 0 0 0 3.7661 1.2767 0.9354 C 0 0 0 0 0 0 4.8188 0.4897 1.4639 C 0 0 0 0 0 0 5.9975 1.0914 1.9423 C 0 0 0 0 0 0 6.1373 2.4890 1.9020 C 0 0 0 0 0 0 5.0939 3.2792 1.3865 C 0 0 0 0 0 0 3.9059 2.6794 0.9053 C 0 0 0 0 0 0 2.7933 3.5341 0.3638 C 0 0 0 0 0 0 2.9680 4.7548 0.3114 O 0 0 0 0 0 0 2.3569 -0.7936 0.4758 C 0 0 0 0 0 0 1.5314 -1.3862 1.4550 C 0 0 0 0 0 0 1.3871 -2.7870 1.4976 C 0 0 0 0 0 0 2.0721 -3.5951 0.5701 C 0 0 0 0 0 0 2.9042 -3.0051 -0.4005 C 0 0 0 0 0 0 3.0503 -1.6046 -0.4477 C 0 0 0 0 0 0 1.9339 -4.9404 0.6133 F 0 0 0 0 0 0 0.2785 0.8692 -0.5030 C 0 0 0 0 0 0 0.2111 0.1483 -1.6378 C 0 0 0 0 0 0 -1.0334 -0.5254 -2.1915 C 0 0 2 0 0 0 -0.8154 -1.5933 -2.2388 H 0 0 0 0 0 0 -1.3443 -0.0206 -3.6055 C 0 0 0 0 0 0 -2.5717 -0.7529 -4.1461 C 0 0 2 0 0 0 -2.8506 -0.3089 -5.1027 H 0 0 0 0 0 0 -3.7569 -0.6236 -3.1737 C 0 0 0 0 0 0 -3.4203 -0.6593 -1.6715 C 0 0 0 0 0 0 -4.3164 -0.8357 -0.8503 O 0 0 0 0 0 0 -2.1460 -0.3613 -1.3139 O 0 0 0 0 0 0 -2.2441 -2.1093 -4.3956 O 0 0 0 0 0 0 0.6218 5.5196 0.7668 H 0 0 0 0 0 0 -0.9868 5.1729 0.1701 H 0 0 0 0 0 0 -0.2991 4.1793 1.4449 H 0 0 0 0 0 0 -0.3595 3.1365 -0.7908 H 0 0 0 0 0 0 -0.0568 4.9289 -2.2906 H 0 0 0 0 0 0 1.5887 5.2253 -1.7661 H 0 0 0 0 0 0 1.1911 3.7354 -2.6184 H 0 0 0 0 0 0 4.7369 -0.5860 1.5147 H 0 0 0 0 0 0 6.7930 0.4793 2.3423 H 0 0 0 0 0 0 7.0403 2.9559 2.2689 H 0 0 0 0 0 0 5.2077 4.3544 1.3638 H 0 0 0 0 0 0 1.0041 -0.7676 2.1667 H 0 0 0 0 0 0 0.7511 -3.2457 2.2399 H 0 0 0 0 0 0 3.4286 -3.6315 -1.1065 H 0 0 0 0 0 0 3.6902 -1.1531 -1.1919 H 0 0 0 0 0 0 -0.6179 0.9957 0.0884 H 0 0 0 0 0 0 1.1082 0.0137 -2.2249 H 0 0 0 0 0 0 -1.5303 1.0542 -3.5807 H 0 0 0 0 0 0 -0.4900 -0.1756 -4.2661 H 0 0 0 0 0 0 -4.5142 -1.3784 -3.3848 H 0 0 0 0 0 0 -4.2395 0.3391 -3.3427 H 0 0 0 0 0 0 -2.9621 -2.5335 -4.8452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 13 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 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 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 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 55 1 0 0 0 M END > ZINC00603301 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > 60.2951 > 4.35321e-05 > 1 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > 24_S_32_23_26_25 > 27_R_33_29_26_28 > ZINC00603301-23 $$$$ ZINC00603860 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.3339 -0.0305 -0.3043 C 0 0 0 0 0 0 -0.7313 1.3533 0.2420 C 0 0 1 0 0 0 -1.8117 1.3502 0.3882 H 0 0 0 0 0 0 -0.0898 1.5980 1.6038 C 0 0 0 0 0 0 1.2851 1.8907 1.7253 C 0 0 0 0 0 0 1.8400 2.1688 2.9887 C 0 0 0 0 0 0 1.0467 2.1502 4.1589 C 0 0 0 0 0 0 -0.3255 1.8230 4.0304 C 0 0 0 0 0 0 -0.8830 1.5461 2.7682 C 0 0 0 0 0 0 -1.1301 1.7697 5.1197 F 0 0 0 0 0 0 1.6543 2.4750 5.4664 C 0 0 0 0 0 0 0.9858 3.3034 6.3966 C 0 0 0 0 0 0 1.5715 3.6274 7.6356 C 0 0 0 0 0 0 2.8434 3.1246 7.9646 C 0 0 0 0 0 0 3.5233 2.2976 7.0520 C 0 0 0 0 0 0 2.9317 1.9776 5.8142 C 0 0 0 0 0 0 -0.4527 2.4859 -0.7703 C 0 0 0 0 0 0 0.2870 2.3042 -1.7399 O 0 0 0 0 0 0 -1.1821 3.8210 -0.5927 C 0 0 0 0 0 0 -0.8195 4.5355 0.6667 C 0 0 0 0 0 0 -1.6461 4.5705 1.7567 N 0 0 0 0 0 0 -0.8912 5.2568 2.6031 C 0 0 0 0 0 0 0.2644 5.6415 2.0644 N 0 0 0 0 0 0 1.0011 6.1636 2.5117 H 0 0 0 0 0 0 0.3319 5.1969 0.7899 N 0 0 0 0 0 0 -1.2194 5.5624 3.9184 N 0 0 0 0 0 0 -0.5275 6.4914 4.8135 C 0 0 0 0 0 0 -1.4514 7.6559 5.2194 C 0 0 0 0 0 0 -2.6114 7.1396 5.8623 O 0 0 0 0 0 0 -3.3315 6.2512 5.0126 C 0 0 0 0 0 0 -2.4195 5.0803 4.6027 C 0 0 0 0 0 0 -0.6459 -0.8226 0.3763 H 0 0 0 0 0 0 0.7458 -0.1118 -0.4361 H 0 0 0 0 0 0 -0.7993 -0.2240 -1.2714 H 0 0 0 0 0 0 1.9160 1.9304 0.8476 H 0 0 0 0 0 0 2.8885 2.4193 3.0532 H 0 0 0 0 0 0 -1.9367 1.3198 2.7042 H 0 0 0 0 0 0 0.0083 3.6959 6.1593 H 0 0 0 0 0 0 1.0412 4.2586 8.3339 H 0 0 0 0 0 0 3.2938 3.3688 8.9160 H 0 0 0 0 0 0 4.4981 1.9046 7.3020 H 0 0 0 0 0 0 3.4650 1.3341 5.1297 H 0 0 0 0 0 0 -0.9526 4.4640 -1.4419 H 0 0 0 0 0 0 -2.2562 3.6416 -0.6071 H 0 0 0 0 0 0 -0.1946 5.9588 5.7048 H 0 0 0 0 0 0 0.3706 6.8901 4.3433 H 0 0 0 0 0 0 -1.7355 8.2500 4.3492 H 0 0 0 0 0 0 -0.9346 8.3249 5.9079 H 0 0 0 0 0 0 -3.6988 6.7833 4.1334 H 0 0 0 0 0 0 -4.2049 5.8784 5.5479 H 0 0 0 0 0 0 -2.9728 4.3936 3.9609 H 0 0 0 0 0 0 -2.1312 4.5043 5.4826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00603860 > 2_S_17_4_1_3 > 25.917 > 0.000103279 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC00603860-24 $$$$ ZINC00604311 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0245 0.7628 0.1265 C 0 0 0 0 0 0 -0.7103 1.3755 1.3286 C 0 0 0 0 0 0 -0.0713 0.9701 2.6653 C 0 0 0 0 0 0 -2.1831 1.0392 1.3011 C 0 0 0 0 0 0 -3.3018 1.9188 1.1866 C 0 0 0 0 0 0 -4.3786 1.0635 1.1908 C 0 0 0 0 0 0 -3.8961 -0.2313 1.3332 N 0 0 0 0 0 0 -2.5441 -0.2301 1.3801 N 0 0 0 0 0 0 -4.6037 -1.4610 1.4311 C 0 0 0 0 0 0 -4.0520 -2.6072 0.8203 C 0 0 0 0 0 0 -4.7261 -3.8336 0.9214 C 0 0 0 0 0 0 -5.9367 -3.8773 1.6300 C 0 0 0 0 0 0 -6.4116 -2.6916 2.2123 C 0 0 0 0 0 0 -5.7663 -1.5158 2.1173 N 0 0 0 0 0 0 -5.8082 1.3455 1.0872 C 0 0 0 0 0 0 -6.4642 2.0790 2.0993 C 0 0 0 0 0 0 -7.8395 2.3672 1.9970 C 0 0 0 0 0 0 -8.5700 1.9212 0.8803 C 0 0 0 0 0 0 -7.9247 1.1910 -0.1348 C 0 0 0 0 0 0 -6.5485 0.9069 -0.0325 C 0 0 0 0 0 0 -9.8908 2.1970 0.7793 F 0 0 0 0 0 0 -3.2563 3.3526 1.0435 C 0 0 0 0 0 0 -4.2345 4.1423 0.5661 C 0 0 0 0 0 0 -4.1411 5.6507 0.4687 C 0 0 1 0 0 0 -3.1720 5.9556 0.8663 H 0 0 0 0 0 0 -4.2473 6.1175 -0.9876 C 0 0 0 0 0 0 -4.1559 7.6420 -1.0362 C 0 0 1 0 0 0 -4.3449 7.9708 -2.0591 H 0 0 0 0 0 0 -5.2042 8.2790 -0.1074 C 0 0 0 0 0 0 -5.4699 7.5549 1.2256 C 0 0 0 0 0 0 -6.0604 8.1405 2.1296 O 0 0 0 0 0 0 -5.1414 6.2397 1.2923 O 0 0 0 0 0 0 -2.8409 8.0538 -0.7020 O 0 0 0 0 0 0 -0.0331 -0.3261 0.1426 H 0 0 0 0 0 0 1.0781 1.0415 0.1223 H 0 0 0 0 0 0 -0.4145 1.1030 -0.8117 H 0 0 0 0 0 0 -0.5956 2.4552 1.2430 H 0 0 0 0 0 0 0.9812 1.2503 2.7033 H 0 0 0 0 0 0 -0.5764 1.4559 3.5006 H 0 0 0 0 0 0 -0.1366 -0.1072 2.8227 H 0 0 0 0 0 0 -3.1131 -2.5370 0.2906 H 0 0 0 0 0 0 -4.3204 -4.7243 0.4645 H 0 0 0 0 0 0 -6.4885 -4.7999 1.7335 H 0 0 0 0 0 0 -7.3373 -2.6868 2.7686 H 0 0 0 0 0 0 -5.9052 2.4242 2.9572 H 0 0 0 0 0 0 -8.3359 2.9298 2.7737 H 0 0 0 0 0 0 -8.4893 0.8501 -0.9896 H 0 0 0 0 0 0 -6.0578 0.3458 -0.8141 H 0 0 0 0 0 0 -2.3580 3.8567 1.3682 H 0 0 0 0 0 0 -5.1637 3.7196 0.2182 H 0 0 0 0 0 0 -3.4576 5.6683 -1.5916 H 0 0 0 0 0 0 -5.1953 5.7873 -1.4150 H 0 0 0 0 0 0 -6.1623 8.2966 -0.6271 H 0 0 0 0 0 0 -4.9567 9.3202 0.0983 H 0 0 0 0 0 0 -2.7497 8.9836 -0.8586 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 8 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 33 55 1 0 0 0 M END > ZINC00604311 > 24_R_32_23_26_25 > 27_S_33_29_26_28 > -15.2157 > 8.99618e-05 > 1 > 24_R_32_23_26_25 > 27_S_33_29_26_28 > 24_R_32_23_26_25 > 27_S_33_29_26_28 > ZINC00604311-25 $$$$ ZINC00604600 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.0075 1.5461 0.1532 C 0 0 0 0 0 0 -0.0210 0.0228 -0.0174 C 0 0 0 0 0 0 -1.4327 -0.5458 0.0455 C 0 0 0 0 0 0 -2.1063 -0.8405 1.2639 C 0 0 0 0 0 0 -1.4966 -0.6158 2.5206 C 0 0 0 0 0 0 -2.1652 -0.9106 3.7226 C 0 0 0 0 0 0 -3.4742 -1.4415 3.6649 C 0 0 0 0 0 0 -4.0909 -1.6632 2.4207 C 0 0 0 0 0 0 -3.4344 -1.3707 1.2117 C 0 0 0 0 0 0 -4.0908 -1.6009 0.0526 N 0 0 0 0 0 0 -3.4370 -1.3045 -1.0772 C 0 0 0 0 0 0 -2.1523 -0.7920 -1.1362 C 0 0 0 0 0 0 -1.7475 -0.5736 -2.5759 C 0 0 0 0 0 0 -2.9435 -1.0163 -3.3009 N 0 0 0 0 0 0 -3.9476 -1.4529 -2.4285 C 0 0 0 0 0 0 -5.1304 -1.9014 -2.8715 C 0 0 0 0 0 0 -5.3584 -1.9292 -4.3090 C 0 0 0 0 0 0 -4.3790 -1.5058 -5.1460 C 0 0 0 0 0 0 -3.0851 -1.0072 -4.6489 C 0 0 0 0 0 0 -2.1859 -0.6019 -5.3852 O 0 0 0 0 0 0 -4.6121 -1.5644 -6.6476 C 0 0 0 0 0 0 -5.4668 -2.6417 -7.0443 O 0 0 0 0 0 0 -6.4092 -3.1683 -6.2249 C 0 0 0 0 0 0 -7.0568 -4.1809 -6.4916 O 0 0 0 0 0 0 -6.6837 -2.3970 -4.9089 C 0 0 2 0 0 0 -7.6368 -1.1941 -5.1146 C 0 0 0 0 0 0 -9.0312 -1.5400 -5.6681 C 0 0 0 0 0 0 -9.7346 -0.4209 -5.8374 F 0 0 0 0 0 0 -7.3258 -3.3002 -4.0310 O 0 0 0 0 0 0 -1.4805 -0.6537 4.8886 O 0 0 0 0 0 0 -2.1205 -0.9362 6.1246 C 0 0 0 0 0 0 -1.1612 -0.5664 7.2568 C 0 0 0 0 0 0 1.0090 1.9359 0.0991 H 0 0 0 0 0 0 -0.5938 2.0318 -0.6273 H 0 0 0 0 0 0 -0.4271 1.8411 1.1153 H 0 0 0 0 0 0 0.4344 -0.2363 -0.9730 H 0 0 0 0 0 0 0.6108 -0.4543 0.7316 H 0 0 0 0 0 0 -0.5029 -0.2054 2.5947 H 0 0 0 0 0 0 -4.0279 -1.6842 4.5587 H 0 0 0 0 0 0 -5.0912 -2.0644 2.3786 H 0 0 0 0 0 0 -1.5324 0.4775 -2.7731 H 0 0 0 0 0 0 -0.8821 -1.1811 -2.8437 H 0 0 0 0 0 0 -5.8877 -2.2299 -2.1717 H 0 0 0 0 0 0 -5.0361 -0.6172 -6.9817 H 0 0 0 0 0 0 -3.6603 -1.6870 -7.1657 H 0 0 0 0 0 0 -7.7643 -0.6760 -4.1631 H 0 0 0 0 0 0 -7.1718 -0.4685 -5.7824 H 0 0 0 0 0 0 -8.9884 -2.0401 -6.6359 H 0 0 0 0 0 0 -9.5891 -2.1757 -4.9791 H 0 0 0 0 0 0 -7.5041 -4.0740 -4.5582 H 0 0 0 0 0 0 -3.0401 -0.3565 6.2193 H 0 0 0 0 0 0 -2.3735 -1.9956 6.1897 H 0 0 0 0 0 0 -0.2374 -1.1411 7.1876 H 0 0 0 0 0 0 -0.9013 0.4915 7.2170 H 0 0 0 0 0 0 -1.6093 -0.7662 8.2301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 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 38 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 25 1 0 0 0 17 18 2 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 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00604600 > 25_S_29_23_17_26 > -14.9644 > 6.13602e-05 > 1 > 25_S_29_23_17_26 > 25_S_29_23_17_26 > ZINC00604600-26 $$$$ ZINC00605225 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -8.1627 9.8465 4.4731 C 0 0 0 0 0 0 -7.1921 8.7248 4.6155 C 0 0 0 0 0 0 -7.6082 7.4654 4.8377 N 0 0 0 0 0 0 -8.5709 7.1842 4.9234 H 0 0 0 0 0 0 -6.4731 6.6729 4.9186 C 0 0 0 0 0 0 -6.2483 5.3020 5.1308 C 0 0 0 0 0 0 -4.9228 4.7980 5.1532 C 0 0 0 0 0 0 -3.8472 5.7167 4.9779 C 0 0 0 0 0 0 -4.0904 7.0909 4.7619 C 0 0 0 0 0 0 -5.4037 7.5902 4.7269 C 0 0 0 0 0 0 -5.8732 8.8787 4.5365 N 0 0 0 0 0 0 -2.4082 5.2410 5.0335 C 0 0 0 0 0 0 -2.2966 3.9906 5.8985 C 0 0 0 0 0 0 -3.3063 2.9446 5.4242 C 0 0 0 0 0 0 -4.6770 3.4698 5.3458 N 0 0 0 0 0 0 -5.7597 2.4785 5.4264 C 0 0 0 0 0 0 -5.3804 1.0132 5.2666 C 0 0 0 0 0 0 -5.0565 0.5067 3.9894 C 0 0 0 0 0 0 -4.6955 -0.8467 3.8356 C 0 0 0 0 0 0 -4.6569 -1.6893 4.9640 C 0 0 0 0 0 0 -4.9825 -1.1922 6.2416 C 0 0 0 0 0 0 -5.3425 0.1621 6.3922 C 0 0 0 0 0 0 -4.2383 -3.4187 4.7651 S 0 0 0 0 0 0 -3.4222 -3.5550 3.5478 O 0 0 0 0 0 0 -3.7392 -3.9196 6.0562 O 0 0 0 0 0 0 -5.8284 -4.1813 4.4538 C 0 0 0 0 0 0 -6.5986 -4.6578 5.5316 C 0 0 0 0 0 0 -7.8638 -5.2305 5.2900 C 0 0 0 0 0 0 -8.3668 -5.3244 3.9667 C 0 0 0 0 0 0 -7.5829 -4.8374 2.8999 C 0 0 0 0 0 0 -6.3172 -4.2656 3.1367 C 0 0 0 0 0 0 -9.5899 -5.8657 3.6399 O 0 0 0 0 0 0 -10.3863 -6.4054 4.6847 C 0 0 0 0 0 0 -8.8289 9.6650 3.6298 H 0 0 0 0 0 0 -7.6325 10.7834 4.2979 H 0 0 0 0 0 0 -8.7553 9.9510 5.3819 H 0 0 0 0 0 0 -7.1022 4.6658 5.2792 H 0 0 0 0 0 0 -3.2759 7.7831 4.6256 H 0 0 0 0 0 0 -2.0765 5.0263 4.0172 H 0 0 0 0 0 0 -1.7625 6.0263 5.4271 H 0 0 0 0 0 0 -1.2834 3.5896 5.8669 H 0 0 0 0 0 0 -2.5028 4.2462 6.9387 H 0 0 0 0 0 0 -3.0182 2.5739 4.4396 H 0 0 0 0 0 0 -3.2542 2.0989 6.1102 H 0 0 0 0 0 0 -6.2787 2.6106 6.3767 H 0 0 0 0 0 0 -6.4891 2.6860 4.6427 H 0 0 0 0 0 0 -5.0743 1.1635 3.1309 H 0 0 0 0 0 0 -4.4395 -1.2403 2.8623 H 0 0 0 0 0 0 -4.9448 -1.8496 7.0984 H 0 0 0 0 0 0 -5.5794 0.5492 7.3730 H 0 0 0 0 0 0 -6.2112 -4.5874 6.5379 H 0 0 0 0 0 0 -8.4276 -5.5908 6.1368 H 0 0 0 0 0 0 -7.9582 -4.9074 1.8891 H 0 0 0 0 0 0 -5.7177 -3.8978 2.3164 H 0 0 0 0 0 0 -9.8733 -7.2203 5.1974 H 0 0 0 0 0 0 -10.6652 -5.6396 5.4097 H 0 0 0 0 0 0 -11.3065 -6.8098 4.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 15 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 38 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00605225 > 1.48305 > 4.65669e-05 > 1 > ZINC00605225-27 $$$$ ZINC00605225 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -8.1150 9.9550 4.4058 C 0 0 0 0 0 0 -7.1913 8.7948 4.5786 C 0 0 0 0 0 0 -7.5534 7.5080 4.8479 N 0 0 0 0 0 0 -8.5127 7.2013 4.9619 H 0 0 0 0 0 0 -6.4129 6.7075 4.9348 C 0 0 0 0 0 0 -6.2572 5.3488 5.1864 C 0 0 0 0 0 0 -4.9369 4.8244 5.2037 C 0 0 0 0 0 0 -3.8335 5.7042 4.9911 C 0 0 0 0 0 0 -4.0109 7.0817 4.7323 C 0 0 0 0 0 0 -5.3144 7.5544 4.7092 C 0 0 0 0 0 0 -2.4108 5.1764 5.0538 C 0 0 0 0 0 0 -2.3330 3.9734 5.9853 C 0 0 0 0 0 0 -3.3706 2.9348 5.5627 C 0 0 0 0 0 0 -4.7251 3.4951 5.4308 N 0 0 0 0 0 0 -5.8186 2.5121 5.5217 C 0 0 0 0 0 0 -5.4541 1.0502 5.3085 C 0 0 0 0 0 0 -5.1610 0.5813 4.0093 C 0 0 0 0 0 0 -4.7967 -0.7650 3.8085 C 0 0 0 0 0 0 -4.7233 -1.6392 4.9107 C 0 0 0 0 0 0 -5.0266 -1.1821 6.2084 C 0 0 0 0 0 0 -5.3915 0.1649 6.4068 C 0 0 0 0 0 0 -4.2665 -3.3514 4.6554 S 0 0 0 0 0 0 -3.4944 -3.4287 3.4050 O 0 0 0 0 0 0 -3.7000 -3.8581 5.9155 O 0 0 0 0 0 0 -5.8430 -4.1576 4.3876 C 0 0 0 0 0 0 -6.5432 -4.7068 5.4787 C 0 0 0 0 0 0 -7.7987 -5.3136 5.2718 C 0 0 0 0 0 0 -8.3622 -5.3681 3.9710 C 0 0 0 0 0 0 -7.6485 -4.8078 2.8910 C 0 0 0 0 0 0 -6.3921 -4.2033 3.0925 C 0 0 0 0 0 0 -9.5814 -5.9366 3.6788 O 0 0 0 0 0 0 -10.2776 -6.6058 4.7206 C 0 0 0 0 0 0 -8.2637 10.1677 3.3463 H 0 0 0 0 0 0 -7.7062 10.8465 4.8834 H 0 0 0 0 0 0 -9.0873 9.7475 4.8544 H 0 0 0 0 0 0 -7.1171 4.7265 5.3693 H 0 0 0 0 0 0 -3.1562 7.7223 4.5692 H 0 0 0 0 0 0 -2.0999 4.8905 4.0481 H 0 0 0 0 0 0 -1.7248 5.9520 5.3957 H 0 0 0 0 0 0 -1.3320 3.5399 5.9729 H 0 0 0 0 0 0 -2.5255 4.2855 7.0129 H 0 0 0 0 0 0 -3.0782 2.4919 4.6091 H 0 0 0 0 0 0 -3.3562 2.1306 6.2999 H 0 0 0 0 0 0 -6.3041 2.6179 6.4930 H 0 0 0 0 0 0 -6.5739 2.7364 4.7681 H 0 0 0 0 0 0 -5.1992 1.2575 3.1672 H 0 0 0 0 0 0 -4.5577 -1.1299 2.8194 H 0 0 0 0 0 0 -4.9622 -1.8648 7.0442 H 0 0 0 0 0 0 -5.6068 0.5164 7.4058 H 0 0 0 0 0 0 -6.1094 -4.6686 6.4676 H 0 0 0 0 0 0 -8.3083 -5.7314 6.1267 H 0 0 0 0 0 0 -8.0700 -4.8506 1.8969 H 0 0 0 0 0 0 -5.8446 -3.7835 2.2610 H 0 0 0 0 0 0 -9.6835 -7.4189 5.1403 H 0 0 0 0 0 0 -10.5619 -5.9166 5.5168 H 0 0 0 0 0 0 -11.1931 -7.0407 4.3197 H 0 0 0 0 0 0 -5.8313 8.8302 4.4914 N 0 3 0 0 0 0 -5.2955 9.6685 4.2974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 57 2 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 57 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00605225 > 45.6502 > 8.46448e-05 > 1 > ZINC00605225-28 $$$$ ZINC00605225 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -8.2329 9.7729 4.4762 C 0 0 0 0 0 0 -7.2903 8.6274 4.6178 C 0 0 0 0 0 0 -7.6820 7.3739 4.8321 N 0 0 0 0 0 0 -5.5032 9.6874 4.3776 H 0 0 0 0 0 0 -6.4798 6.6846 4.8903 C 0 0 0 0 0 0 -6.2184 5.3156 5.0939 C 0 0 0 0 0 0 -4.8929 4.8086 5.1132 C 0 0 0 0 0 0 -3.8131 5.7232 4.9407 C 0 0 0 0 0 0 -4.0533 7.0970 4.7317 C 0 0 0 0 0 0 -5.3756 7.5615 4.7074 C 0 0 0 0 0 0 -5.9598 8.8042 4.5349 N 0 0 0 0 0 0 -2.3758 5.2409 4.9912 C 0 0 0 0 0 0 -2.2672 3.9851 5.8487 C 0 0 0 0 0 0 -3.2824 2.9458 5.3717 C 0 0 0 0 0 0 -4.6504 3.4781 5.3002 N 0 0 0 0 0 0 -5.7403 2.4940 5.3787 C 0 0 0 0 0 0 -5.3693 1.0257 5.2273 C 0 0 0 0 0 0 -5.0528 0.5090 3.9525 C 0 0 0 0 0 0 -4.6997 -0.8474 3.8066 C 0 0 0 0 0 0 -4.6618 -1.6825 4.9406 C 0 0 0 0 0 0 -4.9803 -1.1751 6.2159 C 0 0 0 0 0 0 -5.3324 0.1821 6.3585 C 0 0 0 0 0 0 -4.2535 -3.4154 4.7518 S 0 0 0 0 0 0 -3.4401 -3.5641 3.5342 O 0 0 0 0 0 0 -3.7547 -3.9113 6.0450 O 0 0 0 0 0 0 -5.8486 -4.1708 4.4482 C 0 0 0 0 0 0 -6.6230 -4.6286 5.5311 C 0 0 0 0 0 0 -7.8920 -5.1952 5.2955 C 0 0 0 0 0 0 -8.3945 -5.3021 3.9729 C 0 0 0 0 0 0 -7.6061 -4.8342 2.9009 C 0 0 0 0 0 0 -6.3368 -4.2681 3.1318 C 0 0 0 0 0 0 -9.6210 -5.8391 3.6516 O 0 0 0 0 0 0 -10.4288 -6.3462 4.7040 C 0 0 0 0 0 0 -8.1160 10.2396 3.4982 H 0 0 0 0 0 0 -8.0448 10.5149 5.2520 H 0 0 0 0 0 0 -9.2630 9.4274 4.5723 H 0 0 0 0 0 0 -7.0789 4.6880 5.2382 H 0 0 0 0 0 0 -3.2311 7.7813 4.5979 H 0 0 0 0 0 0 -2.0475 5.0297 3.9731 H 0 0 0 0 0 0 -1.7255 6.0207 5.3877 H 0 0 0 0 0 0 -1.2559 3.5796 5.8123 H 0 0 0 0 0 0 -2.4697 4.2352 6.8910 H 0 0 0 0 0 0 -2.9996 2.5786 4.3843 H 0 0 0 0 0 0 -3.2323 2.0965 6.0533 H 0 0 0 0 0 0 -6.2640 2.6333 6.3255 H 0 0 0 0 0 0 -6.4646 2.7044 4.5909 H 0 0 0 0 0 0 -5.0717 1.1600 3.0897 H 0 0 0 0 0 0 -4.4502 -1.2491 2.8349 H 0 0 0 0 0 0 -4.9440 -1.8269 7.0770 H 0 0 0 0 0 0 -5.5650 0.5774 7.3371 H 0 0 0 0 0 0 -6.2361 -4.5480 6.5369 H 0 0 0 0 0 0 -8.4591 -5.5409 6.1462 H 0 0 0 0 0 0 -7.9813 -4.9139 1.8907 H 0 0 0 0 0 0 -5.7344 -3.9141 2.3076 H 0 0 0 0 0 0 -9.9296 -7.1584 5.2342 H 0 0 0 0 0 0 -10.6985 -5.5623 5.4129 H 0 0 0 0 0 0 -11.3535 -6.7449 4.2871 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 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 37 1 0 0 0 7 15 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 38 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00605225 > 1.84254 > 8.30233e-05 > 1 > ZINC00605225-29 $$$$ ZINC00606006 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 7.6860 3.5802 -3.8640 C 0 0 0 0 0 0 7.4811 2.0936 -3.5519 C 0 0 0 0 0 0 8.4667 1.5825 -2.5483 C 0 0 0 0 0 0 9.6641 1.1300 -2.9251 N 0 0 0 0 0 0 10.2419 0.7965 -1.7155 C 0 0 0 0 0 0 11.5012 0.2501 -1.3879 C 0 0 0 0 0 0 11.8014 0.0261 -0.0263 C 0 0 0 0 0 0 10.8425 0.3505 0.9603 C 0 0 0 0 0 0 9.6260 0.8783 0.6984 N 0 0 0 0 0 0 9.3702 1.0789 -0.6287 C 0 0 0 0 0 0 8.2226 1.5999 -1.2134 N 0 0 0 0 0 0 7.0323 2.0554 -0.5114 C 0 0 0 0 0 0 5.9331 1.0069 -0.5341 C 0 0 0 0 0 0 6.1428 -0.2495 0.0694 C 0 0 0 0 0 0 5.1244 -1.2215 0.0544 C 0 0 0 0 0 0 3.8804 -0.9547 -0.5558 C 0 0 0 0 0 0 3.6788 0.3060 -1.1591 C 0 0 0 0 0 0 4.6927 1.2831 -1.1442 C 0 0 0 0 0 0 2.8236 -1.9840 -0.5759 C 0 0 0 0 0 0 3.0727 -3.1641 -1.3119 C 0 0 0 0 0 0 2.1067 -4.1820 -1.4120 C 0 0 0 0 0 0 0.8654 -4.0339 -0.7711 C 0 0 0 0 0 0 0.5981 -2.8700 -0.0275 C 0 0 0 0 0 0 1.5675 -1.8461 0.0829 C 0 0 0 0 0 0 1.2157 -0.6504 0.9112 C 0 0 0 0 0 0 0.0128 -0.0092 0.8316 N 0 0 0 0 0 0 -0.8464 -0.5204 0.9480 H 0 0 0 0 0 0 0.0544 1.0180 1.7846 O 0 0 0 0 0 0 1.2715 0.9508 2.3543 C 0 0 0 0 0 0 1.6734 1.7013 3.2390 O 0 0 0 0 0 0 1.9916 -0.1082 1.7808 N 0 0 0 0 0 0 11.1507 0.1193 2.4237 C 0 0 0 0 0 0 12.4997 -0.0802 -2.4780 C 0 0 0 0 0 0 8.6872 3.7567 -4.2591 H 0 0 0 0 0 0 6.9669 3.9264 -4.6059 H 0 0 0 0 0 0 7.5687 4.1914 -2.9693 H 0 0 0 0 0 0 7.5930 1.5112 -4.4672 H 0 0 0 0 0 0 6.4654 1.9101 -3.2067 H 0 0 0 0 0 0 12.7572 -0.3887 0.2620 H 0 0 0 0 0 0 6.6914 2.9923 -0.9517 H 0 0 0 0 0 0 7.2913 2.2761 0.5253 H 0 0 0 0 0 0 7.0851 -0.4687 0.5516 H 0 0 0 0 0 0 5.2957 -2.1780 0.5261 H 0 0 0 0 0 0 2.7324 0.5282 -1.6295 H 0 0 0 0 0 0 4.5097 2.2445 -1.6010 H 0 0 0 0 0 0 4.0208 -3.2836 -1.8168 H 0 0 0 0 0 0 2.3203 -5.0745 -1.9826 H 0 0 0 0 0 0 0.1231 -4.8160 -0.8439 H 0 0 0 0 0 0 -0.3533 -2.7834 0.4751 H 0 0 0 0 0 0 11.7297 0.9530 2.8207 H 0 0 0 0 0 0 10.2351 0.0294 3.0098 H 0 0 0 0 0 0 11.7260 -0.7967 2.5570 H 0 0 0 0 0 0 12.9071 0.8382 -2.9009 H 0 0 0 0 0 0 13.3234 -0.6843 -2.0983 H 0 0 0 0 0 0 12.0101 -0.6338 -3.2800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 39 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 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 31 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00606006 > 4.45739 > 0.00013111 > 1 > ZINC00606006-30 $$$$ ZINC00607058 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -0.8380 -4.0359 -1.8521 C 0 0 0 0 0 0 -0.3156 -2.6576 -2.2725 C 0 0 0 0 0 0 -1.4163 -1.6547 -2.4236 C 0 0 0 0 0 0 -2.0774 -1.5248 -3.5750 N 0 0 0 0 0 0 -2.9960 -0.5384 -3.2727 C 0 0 0 0 0 0 -3.9984 0.0887 -4.0428 C 0 0 0 0 0 0 -4.7930 1.0814 -3.4285 C 0 0 0 0 0 0 -4.5646 1.4171 -2.0746 C 0 0 0 0 0 0 -3.6210 0.8440 -1.2942 N 0 0 0 0 0 0 -2.8714 -0.1096 -1.9231 C 0 0 0 0 0 0 -1.8318 -0.8679 -1.3987 N 0 0 0 0 0 0 -1.3199 -0.7979 -0.0386 C 0 0 0 0 0 0 -0.0552 0.0408 0.0305 C 0 0 0 0 0 0 -0.0918 1.4022 -0.3329 C 0 0 0 0 0 0 1.0844 2.1743 -0.3047 C 0 0 0 0 0 0 2.3147 1.6001 0.0821 C 0 0 0 0 0 0 2.3377 0.2443 0.4728 C 0 0 0 0 0 0 1.1630 -0.5319 0.4491 C 0 0 0 0 0 0 3.5547 2.3986 0.0814 C 0 0 0 0 0 0 4.1724 2.6733 1.3222 C 0 0 0 0 0 0 5.3382 3.4609 1.4014 C 0 0 0 0 0 0 5.9121 3.9948 0.2329 C 0 0 0 0 0 0 5.3235 3.7323 -1.0178 C 0 0 0 0 0 0 4.1629 2.9330 -1.0901 C 0 0 0 0 0 0 3.6252 2.6848 -2.4431 C 0 0 0 0 0 0 3.2489 1.5198 -2.8301 N 0 0 0 0 0 0 2.8243 1.7108 -4.0749 N 0 0 0 0 0 0 2.4396 0.9789 -4.6531 H 0 0 0 0 0 0 2.9433 3.0139 -4.4765 C 0 0 0 0 0 0 2.6458 3.5147 -5.5565 O 0 0 0 0 0 0 3.4681 3.6414 -3.4206 O 0 0 0 0 0 0 -5.4102 2.4780 -1.4041 C 0 0 0 0 0 0 -4.2073 -0.3025 -5.4912 C 0 0 0 0 0 0 -1.5432 -4.4220 -2.5891 H 0 0 0 0 0 0 -0.0218 -4.7522 -1.7619 H 0 0 0 0 0 0 -1.3525 -3.9877 -0.8925 H 0 0 0 0 0 0 0.2027 -2.7420 -3.2284 H 0 0 0 0 0 0 0.4272 -2.2958 -1.5645 H 0 0 0 0 0 0 -5.5707 1.5828 -3.9877 H 0 0 0 0 0 0 -1.1448 -1.8076 0.3327 H 0 0 0 0 0 0 -2.0794 -0.3549 0.6076 H 0 0 0 0 0 0 -1.0225 1.8557 -0.6446 H 0 0 0 0 0 0 1.0432 3.2137 -0.5965 H 0 0 0 0 0 0 3.2700 -0.2084 0.7778 H 0 0 0 0 0 0 1.2072 -1.5709 0.7411 H 0 0 0 0 0 0 3.7355 2.2832 2.2304 H 0 0 0 0 0 0 5.7882 3.6608 2.3635 H 0 0 0 0 0 0 6.8036 4.6025 0.2955 H 0 0 0 0 0 0 5.7703 4.1372 -1.9152 H 0 0 0 0 0 0 -5.5911 3.3111 -2.0833 H 0 0 0 0 0 0 -6.3713 2.0587 -1.1071 H 0 0 0 0 0 0 -4.9188 2.8713 -0.5133 H 0 0 0 0 0 0 -4.5729 -1.3278 -5.5514 H 0 0 0 0 0 0 -4.9248 0.3518 -5.9857 H 0 0 0 0 0 0 -3.2625 -0.2482 -6.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 39 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 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00607058 > 10.8531 > 0.00013178 > 1 > ZINC00607058-31 $$$$ ZINC00607059 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.5818 9.5162 -3.6811 C 0 0 0 0 0 0 1.4534 8.2866 -3.4019 C 0 0 0 0 0 0 2.5253 8.5667 -2.3957 C 0 0 0 0 0 0 3.7056 9.0671 -2.7653 N 0 0 0 0 0 0 4.3596 9.1928 -1.5551 C 0 0 0 0 0 0 5.6519 9.6514 -1.2213 C 0 0 0 0 0 0 6.0288 9.6620 0.1395 C 0 0 0 0 0 0 5.1125 9.2164 1.1193 C 0 0 0 0 0 0 3.8646 8.7710 0.8514 N 0 0 0 0 0 0 3.5360 8.7742 -0.4747 C 0 0 0 0 0 0 2.3413 8.3796 -1.0642 N 0 0 0 0 0 0 1.1658 7.8776 -0.3692 C 0 0 0 0 0 0 1.0917 6.3608 -0.4186 C 0 0 0 0 0 0 2.1114 5.5844 0.1682 C 0 0 0 0 0 0 2.0448 4.1788 0.1267 C 0 0 0 0 0 0 0.9579 3.5270 -0.4931 C 0 0 0 0 0 0 -0.0589 4.3110 -1.0804 C 0 0 0 0 0 0 0.0021 5.7172 -1.0396 C 0 0 0 0 0 0 0.8970 2.0550 -0.5344 C 0 0 0 0 0 0 1.8460 1.3789 -1.3331 C 0 0 0 0 0 0 1.8354 -0.0232 -1.4510 C 0 0 0 0 0 0 0.8675 -0.7765 -0.7652 C 0 0 0 0 0 0 -0.0826 -0.1233 0.0409 C 0 0 0 0 0 0 -0.0736 1.2848 0.1680 C 0 0 0 0 0 0 -1.1005 1.8965 1.0676 C 0 0 0 0 0 0 -2.4002 1.5038 1.1314 N 0 0 0 0 0 0 -2.8564 0.7872 0.5945 H 0 0 0 0 0 0 -3.0741 2.2651 2.0306 C 0 0 0 0 0 0 -4.2600 2.1955 2.3345 O 0 0 0 0 0 0 -2.1654 3.1218 2.5240 O 0 0 0 0 0 0 -0.9167 2.8688 1.8925 N 0 0 0 0 0 0 5.5013 9.2259 2.5818 C 0 0 0 0 0 0 6.6009 10.1227 -2.3038 C 0 0 0 0 0 0 0.0809 9.8594 -2.7760 H 0 0 0 0 0 0 1.1878 10.3404 -4.0592 H 0 0 0 0 0 0 -0.1821 9.2929 -4.4255 H 0 0 0 0 0 0 1.9305 7.9618 -4.3273 H 0 0 0 0 0 0 0.8414 7.4485 -3.0741 H 0 0 0 0 0 0 7.0097 10.0097 0.4325 H 0 0 0 0 0 0 0.2726 8.3298 -0.8000 H 0 0 0 0 0 0 1.2035 8.1982 0.6732 H 0 0 0 0 0 0 2.9469 6.0668 0.6562 H 0 0 0 0 0 0 2.8316 3.5963 0.5836 H 0 0 0 0 0 0 -0.8970 3.8296 -1.5628 H 0 0 0 0 0 0 -0.7925 6.2966 -1.4865 H 0 0 0 0 0 0 2.5895 1.9491 -1.8723 H 0 0 0 0 0 0 2.5699 -0.5188 -2.0698 H 0 0 0 0 0 0 0.8584 -1.8538 -0.8522 H 0 0 0 0 0 0 -0.8108 -0.7153 0.5769 H 0 0 0 0 0 0 5.3679 10.2242 2.9983 H 0 0 0 0 0 0 4.8889 8.5307 3.1576 H 0 0 0 0 0 0 6.5447 8.9358 2.7053 H 0 0 0 0 0 0 6.2717 11.0856 -2.6947 H 0 0 0 0 0 0 7.6180 10.2289 -1.9274 H 0 0 0 0 0 0 6.6137 9.4093 -3.1286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 39 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 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 31 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00607059 > -7.63504 > 9.10274e-05 > 1 > ZINC00607059-32 $$$$ ZINC00624336 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.6776 3.0015 -0.3907 C 0 0 0 0 0 0 2.9289 3.5452 0.8094 C 0 0 0 0 0 0 2.5708 2.6959 1.8742 C 0 0 0 0 0 0 1.8811 3.2178 2.9846 C 0 0 0 0 0 0 1.5527 4.5869 3.0383 C 0 0 0 0 0 0 1.9105 5.4512 1.9734 C 0 0 0 0 0 0 2.5882 4.9106 0.8624 C 0 0 0 0 0 0 1.6429 6.8030 1.9459 O 0 0 0 0 0 0 1.0694 7.3965 3.1104 C 0 0 0 0 0 0 0.9844 8.9159 2.9382 C 0 0 0 0 0 0 0.4274 9.5866 3.8047 O 0 0 0 0 0 0 1.5569 9.4198 1.8344 N 0 0 0 0 0 0 1.6568 10.7564 1.3618 C 0 0 0 0 0 0 0.9378 11.8456 1.9111 C 0 0 0 0 0 0 1.0595 13.1318 1.3509 C 0 0 0 0 0 0 1.8910 13.3412 0.2353 C 0 0 0 0 0 0 2.6058 12.2632 -0.3191 C 0 0 0 0 0 0 2.4974 10.9745 0.2426 C 0 0 0 0 0 0 3.1988 9.9535 -0.2926 N 0 0 0 0 0 0 4.4720 9.5157 0.2728 C 0 0 0 0 0 0 4.6119 7.9820 0.2316 C 0 0 0 0 0 0 4.3006 7.4424 -1.1077 N 0 0 0 0 0 0 3.0382 7.9331 -1.6958 C 0 0 0 0 0 0 2.9597 9.4692 -1.6466 C 0 0 0 0 0 0 5.5787 6.9199 -2.1364 S 0 0 0 0 0 0 6.5828 6.2578 -1.2955 O 0 0 0 0 0 0 4.9739 6.2198 -3.2758 O 0 0 0 0 0 0 6.2954 8.4707 -2.7474 C 0 0 0 0 0 0 4.2981 2.1494 -0.1121 H 0 0 0 0 0 0 2.9755 2.6806 -1.1604 H 0 0 0 0 0 0 4.3299 3.7642 -0.8197 H 0 0 0 0 0 0 2.8228 1.6454 1.8435 H 0 0 0 0 0 0 1.6052 2.5656 3.8004 H 0 0 0 0 0 0 1.0248 4.9460 3.9082 H 0 0 0 0 0 0 2.8604 5.5519 0.0394 H 0 0 0 0 0 0 0.0656 7.0058 3.2829 H 0 0 0 0 0 0 1.6787 7.1893 3.9914 H 0 0 0 0 0 0 2.0109 8.7408 1.2375 H 0 0 0 0 0 0 0.2766 11.7195 2.7545 H 0 0 0 0 0 0 0.5065 13.9567 1.7770 H 0 0 0 0 0 0 1.9806 14.3281 -0.1949 H 0 0 0 0 0 0 3.2458 12.4316 -1.1722 H 0 0 0 0 0 0 5.2833 9.9865 -0.2821 H 0 0 0 0 0 0 4.5642 9.8648 1.3031 H 0 0 0 0 0 0 3.9331 7.5333 0.9546 H 0 0 0 0 0 0 5.6143 7.6818 0.5388 H 0 0 0 0 0 0 2.2042 7.5074 -1.1370 H 0 0 0 0 0 0 2.9315 7.5759 -2.7206 H 0 0 0 0 0 0 1.9764 9.7959 -1.9899 H 0 0 0 0 0 0 3.6879 9.9161 -2.3228 H 0 0 0 0 0 0 6.6572 9.0548 -1.9068 H 0 0 0 0 0 0 7.1291 8.2137 -3.3977 H 0 0 0 0 0 0 5.5464 9.0132 -3.3157 H 0 0 0 0 0 0 1 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 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00624336 > -42.2273 > 9.04332e-05 > 1 > ZINC00624336-33 $$$$ ZINC00624549 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4348 -4.4630 3.0671 C 0 0 0 0 0 0 4.8947 -4.5515 1.6025 C 0 0 0 0 0 0 3.8956 -3.9491 0.5833 C 0 0 1 0 0 0 2.8922 -4.2668 0.8679 H 0 0 0 0 0 0 3.8480 -2.4122 0.5724 C 0 0 0 0 0 0 4.5617 -1.7573 1.3303 O 0 0 0 0 0 0 2.9998 -1.8752 -0.3223 N 0 0 0 0 0 0 2.7016 -0.5109 -0.5840 C 0 0 0 0 0 0 2.9501 0.5375 0.3325 C 0 0 0 0 0 0 2.6061 1.8638 0.0063 C 0 0 0 0 0 0 2.0032 2.1716 -1.2336 C 0 0 0 0 0 0 1.7454 1.1191 -2.1433 C 0 0 0 0 0 0 2.0885 -0.2079 -1.8174 C 0 0 0 0 0 0 1.6543 3.5889 -1.5417 C 0 0 0 0 0 0 1.8491 4.5215 -0.7642 O 0 0 0 0 0 0 1.0228 3.8871 -2.8972 C 0 0 0 0 0 0 4.2280 -4.5920 -1.0910 S 0 0 0 0 0 0 3.4502 -6.1596 -0.9236 C 0 0 0 0 0 0 2.1725 -6.3128 -0.5832 N 0 0 0 0 0 0 1.9673 -7.6720 -0.5562 N 0 0 0 0 0 0 3.1385 -8.2336 -0.8789 C 0 0 0 0 0 0 4.0999 -7.3183 -1.1388 N 0 0 0 0 0 0 5.4812 -7.5150 -1.5493 C 0 0 0 0 0 0 3.3110 -9.6832 -0.9399 C 0 0 0 0 0 0 2.3721 -10.4715 -1.6385 C 0 0 0 0 0 0 2.5296 -11.8693 -1.7111 C 0 0 0 0 0 0 3.6261 -12.4910 -1.0796 C 0 0 0 0 0 0 4.5635 -11.7080 -0.3754 C 0 0 0 0 0 0 4.4046 -10.3102 -0.3037 C 0 0 0 0 0 0 3.7955 -13.9942 -1.1575 C 0 0 0 0 0 0 4.3101 -3.4284 3.3884 H 0 0 0 0 0 0 3.4843 -4.9764 3.2156 H 0 0 0 0 0 0 5.1668 -4.9233 3.7310 H 0 0 0 0 0 0 5.0638 -5.6027 1.3707 H 0 0 0 0 0 0 5.8669 -4.0673 1.4964 H 0 0 0 0 0 0 2.5697 -2.5491 -0.9368 H 0 0 0 0 0 0 3.3982 0.3496 1.2969 H 0 0 0 0 0 0 2.8085 2.6497 0.7211 H 0 0 0 0 0 0 1.2827 1.3079 -3.1003 H 0 0 0 0 0 0 1.8807 -0.9924 -2.5306 H 0 0 0 0 0 0 0.0746 3.3602 -2.9982 H 0 0 0 0 0 0 0.8339 4.9560 -2.9942 H 0 0 0 0 0 0 1.6904 3.5820 -3.7022 H 0 0 0 0 0 0 6.1283 -7.5091 -0.6723 H 0 0 0 0 0 0 5.5905 -8.4638 -2.0747 H 0 0 0 0 0 0 5.7909 -6.7178 -2.2253 H 0 0 0 0 0 0 1.5267 -9.9991 -2.1187 H 0 0 0 0 0 0 1.8031 -12.4600 -2.2507 H 0 0 0 0 0 0 5.4045 -12.1763 0.1159 H 0 0 0 0 0 0 5.1211 -9.7207 0.2491 H 0 0 0 0 0 0 4.3076 -14.3757 -0.2736 H 0 0 0 0 0 0 2.8277 -14.4921 -1.2245 H 0 0 0 0 0 0 4.3814 -14.2621 -2.0369 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 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 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 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 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 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00624549 > 3_S_17_5_2_4 > 11.3525 > 0.00011724 > 1 > 3_S_17_5_2_4 > 3_S_17_5_2_4 > ZINC00624549-34 $$$$ ZINC00624705 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.7622 -2.6712 -1.8342 C 0 0 0 0 0 0 -0.4738 -3.4173 -2.1242 C 0 0 0 0 0 0 -0.4482 -4.4968 -2.9225 C 0 0 0 0 0 0 0.7821 -2.8775 -1.4564 C 0 0 0 0 0 0 1.1400 -1.5415 -1.9209 N 0 0 0 0 0 0 1.8307 -1.1989 -3.0816 C 0 0 0 0 0 0 2.4006 -2.0458 -4.1303 C 0 0 0 0 0 0 2.3605 -3.2729 -4.1076 O 0 0 0 0 0 0 2.9857 -1.3487 -5.1222 N 0 0 0 0 0 0 3.3900 -1.8846 -5.8711 H 0 0 0 0 0 0 3.0975 0.0015 -5.2241 C 0 0 0 0 0 0 3.6645 0.4911 -6.1987 O 0 0 0 0 0 0 2.5663 0.7660 -4.2191 N 0 0 0 0 0 0 1.9125 0.1505 -3.1184 C 0 0 0 0 0 0 1.3032 0.7121 -2.0050 N 0 0 0 0 0 0 0.8616 -0.3532 -1.3262 C 0 0 0 0 0 0 -0.0061 -0.2366 0.2019 S 0 0 0 0 0 0 -0.1376 1.5767 0.3100 C 0 0 0 0 0 0 -0.9036 2.0473 1.5445 C 0 0 0 0 0 0 -1.4069 1.2706 2.3577 O 0 0 0 0 0 0 -0.9558 3.3816 1.6219 O 0 0 0 0 0 0 -1.6359 3.9820 2.7117 C 0 0 0 0 0 0 -1.6205 5.4968 2.6299 C 0 0 0 0 0 0 -0.4310 6.1812 2.3012 C 0 0 0 0 0 0 -0.4161 7.5887 2.2427 C 0 0 0 0 0 0 -1.5894 8.3173 2.5183 C 0 0 0 0 0 0 -2.7768 7.6383 2.8541 C 0 0 0 0 0 0 -2.7916 6.2306 2.9124 C 0 0 0 0 0 0 2.6626 2.2253 -4.2769 C 0 0 0 0 0 0 -1.7095 -1.6492 -2.2098 H 0 0 0 0 0 0 -2.6196 -3.1559 -2.3021 H 0 0 0 0 0 0 -1.9436 -2.6312 -0.7595 H 0 0 0 0 0 0 0.4749 -5.0214 -3.1264 H 0 0 0 0 0 0 -1.3458 -4.8751 -3.3893 H 0 0 0 0 0 0 1.6253 -3.5465 -1.6303 H 0 0 0 0 0 0 0.6368 -2.8678 -0.3761 H 0 0 0 0 0 0 0.8625 2.0095 0.3277 H 0 0 0 0 0 0 -0.6409 1.9540 -0.5800 H 0 0 0 0 0 0 -2.6687 3.6308 2.7351 H 0 0 0 0 0 0 -1.1688 3.6777 3.6496 H 0 0 0 0 0 0 0.4715 5.6254 2.0908 H 0 0 0 0 0 0 0.4957 8.1089 1.9870 H 0 0 0 0 0 0 -1.5782 9.3970 2.4735 H 0 0 0 0 0 0 -3.6763 8.1975 3.0679 H 0 0 0 0 0 0 -3.7053 5.7162 3.1731 H 0 0 0 0 0 0 3.7064 2.5366 -4.3350 H 0 0 0 0 0 0 2.1472 2.6049 -5.1601 H 0 0 0 0 0 0 2.2230 2.7081 -3.4041 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 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 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 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 28 2 0 0 0 23 24 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 2 0 0 0 26 43 1 0 0 0 27 28 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 > ZINC00624705 > -40.8354 > 9.34522e-05 > 1 > ZINC00624705-35 $$$$ ZINC00625425 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.7445 2.8375 -3.5295 C 0 0 0 0 0 0 -1.8130 1.5755 -4.3686 C 0 0 0 0 0 0 -2.3377 1.5788 -5.6047 C 0 0 0 0 0 0 -1.2608 0.3097 -3.7300 C 0 0 0 0 0 0 0.1732 0.3869 -3.4683 N 0 0 0 0 0 0 1.2218 0.1711 -4.3641 C 0 0 0 0 0 0 2.3710 0.3793 -3.6904 C 0 0 0 0 0 0 2.1166 0.7155 -2.3687 N 0 0 0 0 0 0 0.7826 0.7037 -2.2976 C 0 0 0 0 0 0 -0.1145 1.0644 -0.8220 S 0 0 0 0 0 0 1.2555 1.7131 0.1995 C 0 0 0 0 0 0 0.8411 2.2326 1.5765 C 0 0 0 0 0 0 1.6629 2.8507 2.2482 O 0 0 0 0 0 0 -0.4220 1.9747 1.9588 N 0 0 0 0 0 0 -1.1081 2.3159 3.1561 C 0 0 0 0 0 0 -2.5118 2.1647 3.1569 C 0 0 0 0 0 0 -3.2649 2.4686 4.3076 C 0 0 0 0 0 0 -2.6194 2.9218 5.4729 C 0 0 0 0 0 0 -1.2196 3.0671 5.4858 C 0 0 0 0 0 0 -0.4649 2.7637 4.3359 C 0 0 0 0 0 0 3.5985 0.2381 -4.3779 N 0 0 0 0 0 0 3.6229 -0.0932 -5.7076 C 0 0 0 0 0 0 4.6994 -0.2029 -6.3018 O 0 0 0 0 0 0 2.4261 -0.3023 -6.3608 N 0 0 0 0 0 0 1.1951 -0.2071 -5.7776 C 0 0 0 0 0 0 0.1292 -0.4221 -6.3570 O 0 0 0 0 0 0 2.5040 -0.6645 -7.7899 C 0 0 0 0 0 0 4.8521 0.4617 -3.6522 C 0 0 0 0 0 0 -0.7091 3.1047 -3.3173 H 0 0 0 0 0 0 -2.2087 3.6820 -4.0400 H 0 0 0 0 0 0 -2.2629 2.6921 -2.5814 H 0 0 0 0 0 0 -2.3803 0.6760 -6.1982 H 0 0 0 0 0 0 -2.7309 2.4813 -6.0494 H 0 0 0 0 0 0 -1.4578 -0.5566 -4.3620 H 0 0 0 0 0 0 -1.7973 0.1158 -2.8015 H 0 0 0 0 0 0 2.0020 0.9311 0.3412 H 0 0 0 0 0 0 1.7447 2.5273 -0.3364 H 0 0 0 0 0 0 -0.9652 1.5017 1.2514 H 0 0 0 0 0 0 -3.0260 1.8185 2.2723 H 0 0 0 0 0 0 -4.3390 2.3539 4.2962 H 0 0 0 0 0 0 -3.1957 3.1555 6.3567 H 0 0 0 0 0 0 -0.7195 3.4104 6.3797 H 0 0 0 0 0 0 0.6073 2.8776 4.3884 H 0 0 0 0 0 0 3.0504 0.0985 -8.3469 H 0 0 0 0 0 0 3.0373 -1.6087 -7.9108 H 0 0 0 0 0 0 1.5387 -0.7794 -8.2850 H 0 0 0 0 0 0 5.4860 -0.4247 -3.7025 H 0 0 0 0 0 0 5.4022 1.2947 -4.0919 H 0 0 0 0 0 0 4.6946 0.6915 -2.5984 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 28 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 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 > ZINC00625425 > -15.1684 > 5.50174e-05 > 1 > ZINC00625425-36 $$$$ ZINC00625723 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.2256 2.4017 2.7149 C 0 0 0 0 0 0 7.1878 2.5127 1.5968 C 0 0 0 0 0 0 6.1938 1.5209 1.8102 O 0 0 0 0 0 0 5.1549 1.4291 0.9109 C 0 0 0 0 0 0 4.2024 0.4170 1.1422 C 0 0 0 0 0 0 3.1041 0.2475 0.2776 C 0 0 0 0 0 0 2.9368 1.1021 -0.8313 C 0 0 0 0 0 0 3.8957 2.1083 -1.0806 C 0 0 0 0 0 0 4.9941 2.2754 -0.2144 C 0 0 0 0 0 0 1.8333 0.9117 -1.6957 N 0 0 0 0 0 0 0.9278 1.8483 -2.0236 C 0 0 0 0 0 0 0.0137 1.3080 -2.8218 N 0 0 0 0 0 0 0.3986 -0.0186 -2.9431 N 0 0 0 0 0 0 1.4767 -0.2654 -2.2570 N 0 0 0 0 0 0 0.9294 3.5233 -1.4525 S 0 0 0 0 0 0 -0.5219 4.1454 -2.3748 C 0 0 0 0 0 0 -0.8459 5.6222 -2.1429 C 0 0 0 0 0 0 -1.7354 6.1437 -2.8093 O 0 0 0 0 0 0 -0.1235 6.2488 -1.1979 N 0 0 0 0 0 0 -0.1663 7.5900 -0.7246 C 0 0 0 0 0 0 -0.8969 8.6194 -1.3664 C 0 0 0 0 0 0 -0.8880 9.9296 -0.8535 C 0 0 0 0 0 0 -0.1456 10.2328 0.3030 C 0 0 0 0 0 0 0.5877 9.2166 0.9450 C 0 0 0 0 0 0 0.5839 7.9002 0.4376 C 0 0 0 0 0 0 1.3887 6.8310 1.1587 C 0 0 0 0 0 0 -0.1402 11.6427 0.8566 C 0 0 0 0 0 0 9.0126 3.1460 2.5936 H 0 0 0 0 0 0 7.7653 2.5555 3.6910 H 0 0 0 0 0 0 8.6926 1.4166 2.7166 H 0 0 0 0 0 0 7.6728 2.3649 0.6305 H 0 0 0 0 0 0 6.7417 3.5084 1.6085 H 0 0 0 0 0 0 4.3207 -0.2389 1.9926 H 0 0 0 0 0 0 2.3882 -0.5397 0.4678 H 0 0 0 0 0 0 3.7959 2.7557 -1.9398 H 0 0 0 0 0 0 5.7023 3.0585 -0.4378 H 0 0 0 0 0 0 -0.3592 3.9965 -3.4430 H 0 0 0 0 0 0 -1.4010 3.5603 -2.1022 H 0 0 0 0 0 0 0.5414 5.6472 -0.7366 H 0 0 0 0 0 0 -1.4722 8.4352 -2.2603 H 0 0 0 0 0 0 -1.4556 10.6989 -1.3566 H 0 0 0 0 0 0 1.1552 9.4516 1.8338 H 0 0 0 0 0 0 2.1588 6.4245 0.5027 H 0 0 0 0 0 0 1.8828 7.2337 2.0432 H 0 0 0 0 0 0 0.7386 6.0178 1.4832 H 0 0 0 0 0 0 -0.2989 12.3738 0.0634 H 0 0 0 0 0 0 -0.9338 11.7592 1.5949 H 0 0 0 0 0 0 0.8125 11.8691 1.3360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 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 27 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 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00625723 > 6.47053 > 0.000133346 > 1 > ZINC00625723-37 $$$$ ZINC00626456 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.6841 -2.7414 9.6703 C 0 0 0 0 0 0 -6.0373 -3.9705 8.8284 C 0 0 0 0 0 0 -5.3810 -3.8810 7.5760 O 0 0 0 0 0 0 -5.5507 -4.8609 6.6676 C 0 0 0 0 0 0 -6.2546 -5.8537 6.8620 O 0 0 0 0 0 0 -4.7979 -4.6207 5.4018 C 0 0 0 0 0 0 -4.8837 -5.5652 4.3551 C 0 0 0 0 0 0 -4.1862 -5.3662 3.1478 C 0 0 0 0 0 0 -3.3938 -4.2150 2.9575 C 0 0 0 0 0 0 -3.2954 -3.2715 4.0076 C 0 0 0 0 0 0 -3.9935 -3.4718 5.2147 C 0 0 0 0 0 0 -2.7086 -4.0961 1.7176 N 0 0 0 0 0 0 -2.1569 -3.0129 1.1447 C 0 0 0 0 0 0 -2.1557 -1.8869 1.6399 O 0 0 0 0 0 0 -1.4915 -3.2513 -0.2223 C 0 0 1 0 0 0 -0.8724 -4.1413 -0.0992 H 0 0 0 0 0 0 -2.5497 -3.5776 -1.3154 C 0 0 0 0 0 0 -1.9822 -3.8689 -2.7240 C 0 0 0 0 0 0 -1.0543 -5.0951 -2.7451 C 0 0 0 0 0 0 -3.1238 -4.0428 -3.7360 C 0 0 0 0 0 0 -0.6074 -2.1115 -0.5545 N 0 0 0 0 0 0 -0.9819 -0.9247 -1.1078 C 0 0 0 0 0 0 -2.0793 -0.5858 -1.5501 O 0 0 0 0 0 0 0.2243 -0.0608 -1.1129 C 0 0 0 0 0 0 0.4030 1.2480 -1.5909 C 0 0 0 0 0 0 1.6946 1.8113 -1.4486 C 0 0 0 0 0 0 2.7487 1.0722 -0.8468 C 0 0 0 0 0 0 2.5329 -0.2456 -0.3747 C 0 0 0 0 0 0 1.2405 -0.7726 -0.5329 C 0 0 0 0 0 0 0.6890 -2.0951 -0.1543 C 0 0 0 0 0 0 1.3231 -2.9909 0.4046 O 0 0 0 0 0 0 -5.9992 -1.8231 9.1742 H 0 0 0 0 0 0 -6.1762 -2.7826 10.6420 H 0 0 0 0 0 0 -4.6092 -2.6796 9.8417 H 0 0 0 0 0 0 -7.1165 -4.0266 8.6779 H 0 0 0 0 0 0 -5.7294 -4.8815 9.3438 H 0 0 0 0 0 0 -5.4901 -6.4522 4.4762 H 0 0 0 0 0 0 -4.2746 -6.1080 2.3676 H 0 0 0 0 0 0 -2.6841 -2.3863 3.9167 H 0 0 0 0 0 0 -3.8987 -2.7294 5.9940 H 0 0 0 0 0 0 -2.6718 -4.9350 1.1623 H 0 0 0 0 0 0 -3.1324 -4.4445 -1.0008 H 0 0 0 0 0 0 -3.2807 -2.7696 -1.3756 H 0 0 0 0 0 0 -1.4012 -3.0083 -3.0563 H 0 0 0 0 0 0 -1.5636 -5.9888 -2.3832 H 0 0 0 0 0 0 -0.7055 -5.3032 -3.7573 H 0 0 0 0 0 0 -0.1660 -4.9424 -2.1320 H 0 0 0 0 0 0 -2.7384 -4.2033 -4.7436 H 0 0 0 0 0 0 -3.7578 -4.8935 -3.4837 H 0 0 0 0 0 0 -3.7571 -3.1552 -3.7701 H 0 0 0 0 0 0 -0.4134 1.7941 -2.0428 H 0 0 0 0 0 0 1.8798 2.8164 -1.8000 H 0 0 0 0 0 0 3.7263 1.5219 -0.7460 H 0 0 0 0 0 0 3.3204 -0.8237 0.0884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC00626456 > 15_R_21_13_17_16 > 10.8456 > 5.83313e-05 > 1 > 15_R_21_13_17_16 > 15_R_21_13_17_16 > ZINC00626456-38 $$$$ ZINC00629507 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0222 -1.0756 0.1901 C 0 0 0 0 0 0 1.3287 -0.3614 0.1246 C 0 0 0 0 0 0 1.0918 1.0389 0.1014 O 0 0 0 0 0 0 2.1768 1.8864 0.0694 C 0 0 0 0 0 0 3.5260 1.4595 0.0211 C 0 0 0 0 0 0 4.5758 2.3991 0.0017 C 0 0 0 0 0 0 4.3043 3.7894 0.0350 C 0 0 0 0 0 0 2.9530 4.2045 0.0721 C 0 0 0 0 0 0 1.9046 3.2655 0.0894 C 0 0 0 0 0 0 2.5280 5.9475 0.1685 S 0 0 0 0 0 0 2.9963 6.6301 -1.0447 O 0 0 0 0 0 0 1.1273 6.0692 0.6061 O 0 0 0 0 0 0 3.4692 6.5227 1.4758 N 0 0 1 0 0 0 3.0417 6.1345 2.7529 N 0 0 0 0 0 0 3.7133 5.1877 3.4093 C 0 0 0 0 0 0 4.8305 4.8233 3.0512 O 0 0 0 0 0 0 3.0949 4.6393 4.6236 C 0 0 0 0 0 0 3.6367 4.3375 5.8462 C 0 0 0 0 0 0 2.6791 3.8300 6.7108 N 0 0 0 0 0 0 1.5504 3.7778 6.0120 C 0 0 0 0 0 0 1.7526 4.2556 4.6888 N 0 0 0 0 0 0 0.7313 4.2619 3.7723 C 0 0 0 0 0 0 -0.5215 3.8247 4.1347 C 0 0 0 0 0 0 -0.7661 3.3613 5.4469 C 0 0 0 0 0 0 0.2523 3.3348 6.3693 C 0 0 0 0 0 0 5.0521 4.5086 6.3049 C 0 0 0 0 0 0 5.2884 4.7565 0.0397 O 0 0 0 0 0 0 6.6279 4.3586 0.2933 C 0 0 0 0 0 0 7.4646 5.6229 0.4914 C 0 0 0 0 0 0 -0.6372 -0.8269 -0.6751 H 0 0 0 0 0 0 0.1080 -2.1576 0.2095 H 0 0 0 0 0 0 -0.5724 -0.7876 1.0861 H 0 0 0 0 0 0 1.8649 -0.6721 -0.7735 H 0 0 0 0 0 0 1.9291 -0.6329 0.9944 H 0 0 0 0 0 0 3.7856 0.4120 0.0001 H 0 0 0 0 0 0 5.5874 2.0251 -0.0349 H 0 0 0 0 0 0 0.8808 3.6073 0.1236 H 0 0 0 0 0 0 4.4386 6.2188 1.3348 H 0 0 0 0 0 0 2.1352 6.4799 3.0352 H 0 0 0 0 0 0 0.9436 4.6040 2.7670 H 0 0 0 0 0 0 -1.3261 3.8336 3.4029 H 0 0 0 0 0 0 -1.7574 3.0163 5.7294 H 0 0 0 0 0 0 0.0939 2.9741 7.3789 H 0 0 0 0 0 0 5.3576 5.5536 6.2563 H 0 0 0 0 0 0 5.1850 4.1732 7.3338 H 0 0 0 0 0 0 5.7377 3.9352 5.6808 H 0 0 0 0 0 0 6.6866 3.7403 1.1909 H 0 0 0 0 0 0 7.0175 3.7827 -0.5473 H 0 0 0 0 0 0 7.1020 6.1989 1.3433 H 0 0 0 0 0 0 8.5093 5.3741 0.6776 H 0 0 0 0 0 0 7.4231 6.2627 -0.3905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 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 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 26 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 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 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00629507 > -25.5941 > 0.000119226 > 1 > 13_R_10_14_38 > 13_R_10_14_38 > ZINC00629507-39 $$$$ ZINC00630558 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0881 1.6323 2.4262 C 0 0 0 0 0 0 2.8370 2.0066 1.7102 C 0 0 0 0 0 0 1.7188 1.2793 1.8199 N 0 0 0 0 0 0 0.7059 1.8491 1.0542 C 0 0 0 0 0 0 -0.6148 1.3689 0.9173 C 0 0 0 0 0 0 -1.5689 2.0326 0.1144 C 0 0 0 0 0 0 -1.1817 3.2005 -0.5842 C 0 0 0 0 0 0 0.1279 3.7016 -0.4670 C 0 0 0 0 0 0 1.0584 3.0313 0.3448 C 0 0 0 0 0 0 2.7418 3.4327 0.6679 S 0 0 0 0 0 0 -2.8683 1.4576 0.0345 N 0 0 0 0 0 0 -4.0136 1.9769 -0.4427 C 0 0 0 0 0 0 -4.1488 3.1149 -0.8905 O 0 0 0 0 0 0 -5.2395 1.0740 -0.3840 C 0 0 0 0 0 0 -6.4601 1.8277 -0.1212 N 0 0 2 0 0 0 -7.9574 1.0378 -0.3311 S 0 0 0 0 0 0 -8.9986 2.0638 -0.1948 O 0 0 0 0 0 0 -7.8457 0.2215 -1.5485 O 0 0 0 0 0 0 -8.0251 -0.0512 1.0886 C 0 0 0 0 0 0 -8.2263 -1.4316 0.9124 C 0 0 0 0 0 0 -8.2454 -2.2846 2.0343 C 0 0 0 0 0 0 -8.0595 -1.7676 3.3425 C 0 0 0 0 0 0 -7.8542 -0.3739 3.4938 C 0 0 0 0 0 0 -7.8347 0.4817 2.3750 C 0 0 0 0 0 0 -8.0776 -2.6673 4.5921 C 0 0 0 0 0 0 -9.2106 -2.2162 5.5347 C 0 0 0 0 0 0 -8.3102 -4.1570 4.2585 C 0 0 0 0 0 0 -6.7266 -2.5574 5.3262 C 0 0 0 0 0 0 4.8802 2.3491 2.2094 H 0 0 0 0 0 0 3.9126 1.6191 3.5019 H 0 0 0 0 0 0 4.4163 0.6418 2.1111 H 0 0 0 0 0 0 -0.8651 0.4740 1.4631 H 0 0 0 0 0 0 -1.8756 3.7327 -1.2210 H 0 0 0 0 0 0 0.4197 4.5960 -0.9972 H 0 0 0 0 0 0 -2.9548 0.5323 0.4206 H 0 0 0 0 0 0 -5.3251 0.5713 -1.3485 H 0 0 0 0 0 0 -5.1251 0.3022 0.3774 H 0 0 0 0 0 0 -6.4438 2.6972 -0.6575 H 0 0 0 0 0 0 -8.3672 -1.8288 -0.0825 H 0 0 0 0 0 0 -8.4079 -3.3367 1.8588 H 0 0 0 0 0 0 -7.7118 0.0541 4.4750 H 0 0 0 0 0 0 -7.6777 1.5446 2.4905 H 0 0 0 0 0 0 -10.1793 -2.2648 5.0356 H 0 0 0 0 0 0 -9.2677 -2.8485 6.4214 H 0 0 0 0 0 0 -9.0754 -1.1922 5.8824 H 0 0 0 0 0 0 -7.5251 -4.5544 3.6141 H 0 0 0 0 0 0 -8.3175 -4.7682 5.1618 H 0 0 0 0 0 0 -9.2691 -4.3147 3.7631 H 0 0 0 0 0 0 -6.5246 -1.5427 5.6688 H 0 0 0 0 0 0 -6.6978 -3.2013 6.2058 H 0 0 0 0 0 0 -5.9014 -2.8531 4.6773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 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 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 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 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 25 27 1 0 0 0 25 28 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00630558 > -37.6331 > 5.34028e-05 > 1 > 15_R_16_14_38 > 15_R_16_14_38 > ZINC00630558-40 $$$$ ZINC00630798 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.5320 1.5442 -3.9468 C 0 0 0 0 0 0 3.3588 2.2802 -3.3327 C 0 0 0 0 0 0 2.7122 3.3058 -4.0498 C 0 0 0 0 0 0 1.6221 3.9905 -3.4794 C 0 0 0 0 0 0 1.1600 3.6588 -2.1866 C 0 0 0 0 0 0 1.8127 2.6237 -1.4655 C 0 0 0 0 0 0 2.9045 1.9410 -2.0422 C 0 0 0 0 0 0 1.2768 2.1037 0.1790 S 0 0 0 0 0 0 1.0426 3.2819 1.0247 O 0 0 0 0 0 0 2.1474 1.0143 0.6451 O 0 0 0 0 0 0 -0.2550 1.4039 -0.1214 N 0 0 1 0 0 0 -0.3288 0.1881 -0.9219 C 0 0 0 0 0 0 -1.4641 -0.6959 -0.4538 C 0 0 0 0 0 0 -1.2668 -1.5795 0.6264 C 0 0 0 0 0 0 -2.3251 -2.3932 1.0757 C 0 0 0 0 0 0 -3.5966 -2.3136 0.4646 C 0 0 0 0 0 0 -3.7823 -1.4402 -0.6288 C 0 0 0 0 0 0 -2.7249 -0.6260 -1.0797 C 0 0 0 0 0 0 -4.7359 -3.1857 0.9180 C 0 0 0 0 0 0 -5.2432 -3.9480 0.0941 O 0 0 0 0 0 0 -5.1788 -3.0930 2.2026 N 0 0 0 0 0 0 -4.7980 -2.0088 3.1285 C 0 0 0 0 0 0 -3.8607 -2.4915 4.2522 C 0 0 0 0 0 0 -4.5887 -3.1532 5.4281 C 0 0 0 0 0 0 -5.3980 -4.3957 5.0373 C 0 0 0 0 0 0 -6.5923 -4.0725 4.1263 C 0 0 0 0 0 0 -6.2560 -4.0133 2.6213 C 0 0 0 0 0 0 -0.0158 4.4310 -1.6107 C 0 0 0 0 0 0 4.1790 0.7046 -4.5461 H 0 0 0 0 0 0 5.1120 2.2061 -4.5907 H 0 0 0 0 0 0 5.1996 1.1586 -3.1754 H 0 0 0 0 0 0 3.0509 3.5746 -5.0406 H 0 0 0 0 0 0 1.1426 4.7773 -4.0440 H 0 0 0 0 0 0 3.3923 1.1540 -1.4856 H 0 0 0 0 0 0 -0.7832 1.3236 0.7448 H 0 0 0 0 0 0 -0.4501 0.4527 -1.9731 H 0 0 0 0 0 0 0.6062 -0.3698 -0.8461 H 0 0 0 0 0 0 -0.3002 -1.6409 1.1073 H 0 0 0 0 0 0 -2.1521 -3.0885 1.8826 H 0 0 0 0 0 0 -4.7441 -1.3941 -1.1206 H 0 0 0 0 0 0 -2.8850 0.0489 -1.9084 H 0 0 0 0 0 0 -4.3197 -1.1830 2.6017 H 0 0 0 0 0 0 -5.6939 -1.5526 3.5497 H 0 0 0 0 0 0 -3.3106 -1.6320 4.6379 H 0 0 0 0 0 0 -3.1071 -3.1740 3.8621 H 0 0 0 0 0 0 -5.2417 -2.4264 5.9134 H 0 0 0 0 0 0 -3.8509 -3.4361 6.1802 H 0 0 0 0 0 0 -5.7778 -4.8489 5.9541 H 0 0 0 0 0 0 -4.7559 -5.1480 4.5769 H 0 0 0 0 0 0 -7.0852 -3.1560 4.4522 H 0 0 0 0 0 0 -7.3408 -4.8551 4.2584 H 0 0 0 0 0 0 -7.1606 -3.7576 2.0666 H 0 0 0 0 0 0 -5.9904 -5.0246 2.3051 H 0 0 0 0 0 0 0.3015 5.0253 -0.7534 H 0 0 0 0 0 0 -0.4420 5.1141 -2.3455 H 0 0 0 0 0 0 -0.8105 3.7582 -1.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 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 12 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC00630798 > 28.5512 > 0.000134264 > 1 > 11_R_8_12_35 > 11_R_8_12_35 > ZINC00630798-41 $$$$ ZINC00630811 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8478 0.4599 -3.0092 C 0 0 0 0 0 0 0.5754 0.9218 -1.5922 C 0 0 0 0 0 0 -0.3054 0.1953 -0.7674 C 0 0 0 0 0 0 -0.5593 0.6243 0.5494 C 0 0 0 0 0 0 0.0651 1.7827 1.0625 C 0 0 0 0 0 0 0.9540 2.5132 0.2296 C 0 0 0 0 0 0 1.2046 2.0785 -1.0891 C 0 0 0 0 0 0 1.8269 3.9866 0.8038 S 0 0 0 0 0 0 2.6784 4.4918 -0.2831 O 0 0 0 0 0 0 0.8919 4.8834 1.4962 O 0 0 0 0 0 0 2.8832 3.3656 1.9974 N 0 0 1 0 0 0 3.9684 2.4846 1.5819 C 0 0 0 0 0 0 5.0034 2.3301 2.6778 C 0 0 0 0 0 0 6.3324 2.7535 2.4715 C 0 0 0 0 0 0 7.2874 2.6081 3.4969 C 0 0 0 0 0 0 6.9205 2.0568 4.7434 C 0 0 0 0 0 0 5.5923 1.6121 4.9375 C 0 0 0 0 0 0 4.6369 1.7573 3.9128 C 0 0 0 0 0 0 7.9607 1.8834 5.8161 C 0 0 0 0 0 0 9.0190 1.3264 5.5259 O 0 0 0 0 0 0 7.6887 2.3349 7.0639 N 0 0 0 0 0 0 8.5801 2.0571 8.1957 C 0 0 0 0 0 0 9.2502 3.3625 8.6575 C 0 0 1 0 0 0 9.8664 3.7680 7.8525 H 0 0 0 0 0 0 8.2351 4.3006 8.9956 O 0 0 0 0 0 0 7.3871 4.6262 7.9010 C 0 0 1 0 0 0 7.9900 5.0505 7.0955 H 0 0 0 0 0 0 6.6816 3.3500 7.4037 C 0 0 0 0 0 0 6.3955 5.6899 8.3791 C 0 0 0 0 0 0 10.1301 3.1599 9.8936 C 0 0 0 0 0 0 -0.2464 2.2097 2.4876 C 0 0 0 0 0 0 1.6627 -0.2643 -3.0201 H 0 0 0 0 0 0 -0.0361 -0.0108 -3.4410 H 0 0 0 0 0 0 1.1256 1.2990 -3.6481 H 0 0 0 0 0 0 -0.7933 -0.6938 -1.1417 H 0 0 0 0 0 0 -1.2421 0.0555 1.1643 H 0 0 0 0 0 0 1.8840 2.6406 -1.7133 H 0 0 0 0 0 0 3.2054 4.1124 2.6090 H 0 0 0 0 0 0 3.5631 1.5075 1.3155 H 0 0 0 0 0 0 4.4405 2.8870 0.6839 H 0 0 0 0 0 0 6.6290 3.1867 1.5267 H 0 0 0 0 0 0 8.3088 2.9211 3.3284 H 0 0 0 0 0 0 5.3034 1.1576 5.8746 H 0 0 0 0 0 0 3.6210 1.4240 4.0719 H 0 0 0 0 0 0 7.9897 1.6315 9.0078 H 0 0 0 0 0 0 9.3404 1.3110 7.9576 H 0 0 0 0 0 0 6.0353 3.6203 6.5700 H 0 0 0 0 0 0 6.0292 2.9503 8.1810 H 0 0 0 0 0 0 6.9212 6.5793 8.7270 H 0 0 0 0 0 0 5.7236 5.9939 7.5762 H 0 0 0 0 0 0 5.7885 5.3200 9.2058 H 0 0 0 0 0 0 10.9353 2.4531 9.6925 H 0 0 0 0 0 0 10.5837 4.1015 10.2036 H 0 0 0 0 0 0 9.5488 2.7796 10.7338 H 0 0 0 0 0 0 0.6647 2.3142 3.0756 H 0 0 0 0 0 0 -0.7742 3.1637 2.4934 H 0 0 0 0 0 0 -0.8797 1.4802 2.9925 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 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 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00630811 > 23_S_25_22_30_24 > 26_R_25_28_29_27 > 3.75514 > 8.62732e-05 > 1 > 11_R_8_12_38 > 23_S_25_22_30_24 > 26_R_25_28_29_27 > 11_R_8_12_38 > 23_S_25_22_30_24 > 26_R_25_28_29_27 > ZINC00630811-42 $$$$ ZINC00630835 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.4961 3.6691 -0.5171 C 0 0 0 0 0 0 1.1136 3.7534 -0.2031 O 0 0 0 0 0 0 0.3093 2.6779 -0.5087 C 0 0 0 0 0 0 0.7764 1.4706 -1.0903 C 0 0 0 0 0 0 -0.1170 0.4154 -1.3676 C 0 0 0 0 0 0 -1.4856 0.5528 -1.0663 C 0 0 0 0 0 0 -1.9494 1.7495 -0.4910 C 0 0 0 0 0 0 -1.0622 2.8058 -0.2131 C 0 0 0 0 0 0 -3.6843 1.9125 -0.0902 S 0 0 0 0 0 0 -3.9658 3.3109 0.2642 O 0 0 0 0 0 0 -4.4814 1.2136 -1.1068 O 0 0 0 0 0 0 -3.8158 0.9956 1.3468 N 0 0 1 0 0 0 -3.1701 1.4821 2.5602 C 0 0 0 0 0 0 -3.9523 1.0697 3.7884 C 0 0 0 0 0 0 -4.9709 1.9054 4.2892 C 0 0 0 0 0 0 -5.7100 1.5160 5.4233 C 0 0 0 0 0 0 -5.4541 0.2752 6.0518 C 0 0 0 0 0 0 -4.4215 -0.5490 5.5549 C 0 0 0 0 0 0 -3.6810 -0.1600 4.4214 C 0 0 0 0 0 0 -6.2124 -0.1420 7.2827 C 0 0 0 0 0 0 -5.5692 -0.4574 8.2840 O 0 0 0 0 0 0 -7.5711 -0.1400 7.2489 N 0 0 0 0 0 0 -8.3929 -0.0959 6.0233 C 0 0 0 0 0 0 -9.2895 -1.3433 5.9084 C 0 0 0 0 0 0 -10.1347 -1.5539 7.1703 C 0 0 0 0 0 0 -9.2418 -1.5661 8.4164 C 0 0 0 0 0 0 -8.3645 -0.3041 8.4800 C 0 0 0 0 0 0 2.9803 2.8582 0.0285 H 0 0 0 0 0 0 2.6545 3.5309 -1.5876 H 0 0 0 0 0 0 2.9875 4.5985 -0.2293 H 0 0 0 0 0 0 1.8184 1.3284 -1.3344 H 0 0 0 0 0 0 0.2480 -0.4995 -1.8118 H 0 0 0 0 0 0 -2.1846 -0.2459 -1.2708 H 0 0 0 0 0 0 -1.4381 3.7174 0.2280 H 0 0 0 0 0 0 -4.7833 0.7245 1.5096 H 0 0 0 0 0 0 -2.1496 1.1002 2.6079 H 0 0 0 0 0 0 -3.0956 2.5708 2.5365 H 0 0 0 0 0 0 -5.1841 2.8500 3.8080 H 0 0 0 0 0 0 -6.4766 2.1720 5.8108 H 0 0 0 0 0 0 -4.1994 -1.4855 6.0477 H 0 0 0 0 0 0 -2.9027 -0.8070 4.0426 H 0 0 0 0 0 0 -9.0069 0.8051 6.0513 H 0 0 0 0 0 0 -7.8047 -0.0327 5.1089 H 0 0 0 0 0 0 -8.6651 -2.2221 5.7396 H 0 0 0 0 0 0 -9.9383 -1.2575 5.0358 H 0 0 0 0 0 0 -10.6959 -2.4864 7.0983 H 0 0 0 0 0 0 -10.8715 -0.7539 7.2555 H 0 0 0 0 0 0 -8.6042 -2.4516 8.4053 H 0 0 0 0 0 0 -9.8554 -1.6403 9.3151 H 0 0 0 0 0 0 -7.7454 -0.3403 9.3783 H 0 0 0 0 0 0 -8.9952 0.5778 8.5982 H 0 0 0 0 0 0 1 2 1 0 0 0 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 2 0 0 0 9 11 2 0 0 0 9 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 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00630835 > 11.1148 > 7.00285e-05 > 1 > 12_R_9_13_35 > 12_R_9_13_35 > ZINC00630835-43 $$$$ ZINC00631085 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.6171 0.0157 -0.2218 C 0 0 0 0 0 0 2.4477 0.3869 -1.1106 C 0 0 0 0 0 0 2.6629 0.9999 -2.3607 C 0 0 0 0 0 0 1.5701 1.3288 -3.1855 C 0 0 0 0 0 0 0.2475 1.0520 -2.7741 C 0 0 0 0 0 0 0.0317 0.4476 -1.5066 C 0 0 0 0 0 0 1.1315 0.1145 -0.6882 C 0 0 0 0 0 0 -1.6114 0.0105 -0.8916 S 0 0 0 0 0 0 -1.5334 -0.3342 0.5356 O 0 0 0 0 0 0 -2.6257 0.9548 -1.3809 O 0 0 0 0 0 0 -1.9684 -1.4801 -1.6749 N 0 0 0 0 0 0 -1.1022 -2.4881 -1.8513 C 0 0 0 0 0 0 -0.2067 -2.4745 -2.9399 C 0 0 0 0 0 0 0.7321 -3.5112 -3.0970 C 0 0 0 0 0 0 0.7951 -4.5658 -2.1581 C 0 0 0 0 0 0 -0.1386 -4.6018 -1.1002 C 0 0 0 0 0 0 -1.0805 -3.5659 -0.9436 C 0 0 0 0 0 0 1.7971 -5.6778 -2.3074 C 0 0 0 0 0 0 1.3826 -6.8361 -2.3366 O 0 0 0 0 0 0 3.1147 -5.3617 -2.4048 N 0 0 0 0 0 0 4.1235 -6.3716 -2.7628 C 0 0 0 0 0 0 4.9382 -5.9168 -3.9916 C 0 0 1 0 0 0 4.2500 -5.8399 -4.8355 H 0 0 0 0 0 0 5.5528 -4.5255 -3.7551 C 0 0 0 0 0 0 4.4859 -3.5076 -3.3171 C 0 0 1 0 0 0 3.7842 -3.3815 -4.1430 H 0 0 0 0 0 0 3.7072 -4.0470 -2.1012 C 0 0 0 0 0 0 5.1029 -2.1330 -3.0275 C 0 0 0 0 0 0 6.0118 -6.9475 -4.3673 C 0 0 0 0 0 0 -0.8950 1.4013 -3.7126 C 0 0 0 0 0 0 4.5564 0.4080 -0.6129 H 0 0 0 0 0 0 3.4748 0.4180 0.7817 H 0 0 0 0 0 0 3.7052 -1.0686 -0.1478 H 0 0 0 0 0 0 3.6668 1.2182 -2.6970 H 0 0 0 0 0 0 1.7559 1.7939 -4.1431 H 0 0 0 0 0 0 0.9546 -0.3609 0.2659 H 0 0 0 0 0 0 -2.8616 -1.7909 -1.3300 H 0 0 0 0 0 0 -0.2305 -1.6669 -3.6571 H 0 0 0 0 0 0 1.4109 -3.4899 -3.9369 H 0 0 0 0 0 0 -0.1224 -5.4232 -0.3974 H 0 0 0 0 0 0 -1.7667 -3.5954 -0.1090 H 0 0 0 0 0 0 4.7807 -6.5250 -1.9058 H 0 0 0 0 0 0 3.6779 -7.3460 -2.9723 H 0 0 0 0 0 0 6.3279 -4.5946 -2.9901 H 0 0 0 0 0 0 6.0475 -4.1789 -4.6636 H 0 0 0 0 0 0 2.9823 -3.3098 -1.7580 H 0 0 0 0 0 0 4.3884 -4.1751 -1.2587 H 0 0 0 0 0 0 5.6407 -1.7518 -3.8961 H 0 0 0 0 0 0 4.3313 -1.4052 -2.7773 H 0 0 0 0 0 0 5.8044 -2.1765 -2.1938 H 0 0 0 0 0 0 5.5662 -7.9206 -4.5768 H 0 0 0 0 0 0 6.5585 -6.6397 -5.2592 H 0 0 0 0 0 0 6.7359 -7.0807 -3.5628 H 0 0 0 0 0 0 -1.4532 2.2560 -3.3291 H 0 0 0 0 0 0 -0.5308 1.6597 -4.7069 H 0 0 0 0 0 0 -1.5816 0.5613 -3.8226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 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 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 29 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00631085 > 22_R_21_24_29_23 > 25_S_27_24_28_26 > 27.1081 > 0.00010746 > 1 > 22_R_21_24_29_23 > 25_S_27_24_28_26 > 22_R_21_24_29_23 > 25_S_27_24_28_26 > ZINC00631085-44 $$$$ ZINC00632610 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.7631 18.2880 -1.6950 C 0 0 0 0 0 0 3.7448 17.2006 -1.2497 C 0 0 0 0 0 0 3.0787 15.9495 -1.2337 O 0 0 0 0 0 0 3.7558 14.8452 -0.8719 C 0 0 0 0 0 0 4.9422 14.8477 -0.5434 O 0 0 0 0 0 0 2.9044 13.6318 -0.9176 C 0 0 0 0 0 0 1.5420 13.5969 -1.3086 C 0 0 0 0 0 0 1.0557 12.3712 -1.2530 N 0 0 0 0 0 0 2.0850 11.5818 -0.8392 N 0 0 0 0 0 0 3.2383 12.3372 -0.6084 C 0 0 0 0 0 0 4.5266 11.7414 -0.1170 C 0 0 0 0 0 0 1.8729 10.1770 -0.7039 C 0 0 0 0 0 0 0.5709 9.6995 -0.4790 C 0 0 0 0 0 0 0.4058 8.3198 -0.3801 C 0 0 0 0 0 0 1.4491 7.4809 -0.4850 N 0 0 0 0 0 0 2.6273 8.0358 -0.7032 C 0 0 0 0 0 0 2.9021 9.3207 -0.8140 N 0 0 0 0 0 0 4.0271 6.9436 -0.8452 S 0 0 0 0 0 0 3.2274 5.3131 -0.9006 C 0 0 0 0 0 0 -0.8516 7.7958 -0.1623 O 0 0 0 0 0 0 -1.0431 6.4354 -0.1465 C 0 0 0 0 0 0 -1.2812 5.7365 -1.3465 C 0 0 0 0 0 0 -1.4792 4.3425 -1.3297 C 0 0 0 0 0 0 -1.4556 3.6307 -0.1051 C 0 0 0 0 0 0 -1.2188 4.3391 1.0928 C 0 0 0 0 0 0 -1.0203 5.7329 1.0742 C 0 0 0 0 0 0 -1.6284 2.2224 -0.0008 N 0 0 0 0 0 0 -2.1065 1.3481 -0.9033 C 0 0 0 0 0 0 -2.5103 1.6407 -2.0249 O 0 0 0 0 0 0 -2.1495 -0.1065 -0.4556 C 0 0 0 0 0 0 3.2492 19.2634 -1.7168 H 0 0 0 0 0 0 2.3786 18.0834 -2.6944 H 0 0 0 0 0 0 1.9142 18.3524 -1.0140 H 0 0 0 0 0 0 4.1321 17.4269 -0.2551 H 0 0 0 0 0 0 4.5953 17.1587 -1.9319 H 0 0 0 0 0 0 0.9018 14.4078 -1.6261 H 0 0 0 0 0 0 5.0330 11.2046 -0.9195 H 0 0 0 0 0 0 5.2124 12.4957 0.2637 H 0 0 0 0 0 0 4.3489 11.0389 0.6971 H 0 0 0 0 0 0 -0.2694 10.3731 -0.3993 H 0 0 0 0 0 0 2.6803 5.1238 0.0232 H 0 0 0 0 0 0 2.5260 5.2618 -1.7338 H 0 0 0 0 0 0 3.9746 4.5309 -1.0273 H 0 0 0 0 0 0 -1.3015 6.2684 -2.2862 H 0 0 0 0 0 0 -1.6401 3.8438 -2.2733 H 0 0 0 0 0 0 -1.1909 3.8226 2.0408 H 0 0 0 0 0 0 -0.8414 6.2651 1.9967 H 0 0 0 0 0 0 -1.3916 1.8240 0.8928 H 0 0 0 0 0 0 -2.5266 -0.7390 -1.2600 H 0 0 0 0 0 0 -1.1523 -0.4565 -0.1892 H 0 0 0 0 0 0 -2.8088 -0.2237 0.4043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 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 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00632610 > -120.778 > 9.27104e-05 > 1 > ZINC00632610-45 $$$$ ZINC00634587 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 13.2620 -2.7174 5.0428 C 0 0 0 0 0 0 11.8550 -2.8951 4.5101 C 0 0 0 0 0 0 11.2111 -4.1464 4.6202 C 0 0 0 0 0 0 9.9021 -4.3123 4.1257 C 0 0 0 0 0 0 9.2395 -3.2229 3.5278 C 0 0 0 0 0 0 9.8773 -1.9729 3.4103 C 0 0 0 0 0 0 11.1867 -1.8091 3.9046 C 0 0 0 0 0 0 7.5681 -3.4278 2.9164 S 0 0 0 0 0 0 7.2936 -4.8614 2.7493 O 0 0 0 0 0 0 7.3516 -2.4934 1.8010 O 0 0 0 0 0 0 6.6033 -2.8590 4.2335 N 0 0 2 0 0 0 6.2649 -1.4224 4.3196 C 0 0 0 0 0 0 4.9552 -1.0357 3.6306 C 0 0 0 0 0 0 4.1213 -0.3859 4.2564 O 0 0 0 0 0 0 4.8222 -1.4455 2.3592 N 0 0 0 0 0 0 3.7485 -1.2885 1.4419 C 0 0 0 0 0 0 3.9625 -1.7881 0.1300 C 0 0 0 0 0 0 2.9611 -1.6900 -0.8621 C 0 0 0 0 0 0 1.7471 -1.0843 -0.5073 C 0 0 0 0 0 0 1.5263 -0.5983 0.7639 C 0 0 0 0 0 0 2.5040 -0.6828 1.7684 C 0 0 0 0 0 0 0.2779 -0.0697 0.8364 O 0 0 0 0 0 0 -0.2859 -0.2387 -0.4385 C 0 0 0 0 0 0 0.6466 -0.8764 -1.2732 O 0 0 0 0 0 0 6.3139 -3.7347 5.3906 C 0 0 0 0 0 0 4.8271 -3.6759 5.8012 C 0 0 0 0 0 0 4.5438 -4.6345 6.9689 C 0 0 0 0 0 0 5.4613 -4.3399 8.1678 C 0 0 0 0 0 0 6.9443 -4.3801 7.7610 C 0 0 0 0 0 0 7.2295 -3.4209 6.5940 C 0 0 0 0 0 0 13.8221 -3.6513 4.9850 H 0 0 0 0 0 0 13.8050 -1.9660 4.4687 H 0 0 0 0 0 0 13.2332 -2.3985 6.0850 H 0 0 0 0 0 0 11.7170 -4.9828 5.0815 H 0 0 0 0 0 0 9.4002 -5.2660 4.2044 H 0 0 0 0 0 0 9.3605 -1.1499 2.9391 H 0 0 0 0 0 0 11.6753 -0.8491 3.8146 H 0 0 0 0 0 0 7.0663 -0.8334 3.8743 H 0 0 0 0 0 0 6.2103 -1.1031 5.3592 H 0 0 0 0 0 0 5.6360 -1.9431 2.0078 H 0 0 0 0 0 0 4.9042 -2.2538 -0.1251 H 0 0 0 0 0 0 3.1211 -2.0687 -1.8603 H 0 0 0 0 0 0 2.2800 -0.2913 2.7481 H 0 0 0 0 0 0 -0.5447 0.7353 -0.8554 H 0 0 0 0 0 0 -1.1862 -0.8495 -0.3616 H 0 0 0 0 0 0 6.5154 -4.7635 5.0882 H 0 0 0 0 0 0 4.5442 -2.6665 6.1012 H 0 0 0 0 0 0 4.1940 -3.9346 4.9511 H 0 0 0 0 0 0 4.6881 -5.6644 6.6394 H 0 0 0 0 0 0 3.4988 -4.5520 7.2699 H 0 0 0 0 0 0 5.2739 -5.0606 8.9649 H 0 0 0 0 0 0 5.2205 -3.3584 8.5791 H 0 0 0 0 0 0 7.2175 -5.3965 7.4740 H 0 0 0 0 0 0 7.5713 -4.1229 8.6154 H 0 0 0 0 0 0 8.2779 -3.5011 6.3085 H 0 0 0 0 0 0 7.0836 -2.3979 6.9395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 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 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00634587 > -5.40281 > 8.75369e-05 > 1 > 11_R_8_25_12 > 11_R_8_25_12 > ZINC00634587-46 $$$$ ZINC00634594 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.4711 1.9037 5.4059 C 0 0 0 0 0 0 -3.1560 1.1399 4.1976 N 0 0 0 0 0 0 -2.2316 1.6677 3.2566 C 0 0 0 0 0 0 -1.9450 0.9541 2.1426 C 0 0 0 0 0 0 -2.5813 -0.3391 1.8722 C 0 0 0 0 0 0 -2.3725 -1.0026 0.8608 O 0 0 0 0 0 0 -3.4320 -0.7360 2.8364 N 0 0 0 0 0 0 -3.8898 -1.6205 2.6963 H 0 0 0 0 0 0 -3.7513 -0.0723 3.9766 C 0 0 0 0 0 0 -4.5550 -0.5696 4.7628 O 0 0 0 0 0 0 -1.0276 1.6956 1.3905 N 0 0 0 0 0 0 -0.8340 2.8259 2.1319 C 0 0 0 0 0 0 -1.5475 2.8710 3.2592 N 0 0 0 0 0 0 -0.0110 3.8888 1.7331 N 0 0 0 0 0 0 1.2927 3.7571 1.0679 C 0 0 0 0 0 0 2.3475 4.8503 1.3378 C 0 0 0 0 0 0 2.6103 5.1236 2.8270 C 0 0 0 0 0 0 1.6456 6.1656 3.4084 C 0 0 0 0 0 0 0.1828 5.7045 3.4419 C 0 0 0 0 0 0 -0.3676 5.2683 2.0719 C 0 0 0 0 0 0 -0.4735 1.3455 0.0838 C 0 0 0 0 0 0 -1.1568 2.1287 -1.0440 C 0 0 0 0 0 0 -0.3791 1.7909 -2.6479 S 0 0 0 0 0 0 -1.3920 2.8098 -3.6636 C 0 0 0 0 0 0 -2.4127 3.5866 -3.2723 N 0 0 0 0 0 0 -2.8361 4.1505 -4.4579 C 0 0 0 0 0 0 -3.8697 5.0621 -4.7611 C 0 0 0 0 0 0 -4.0793 5.4764 -6.0967 C 0 0 0 0 0 0 -3.2605 4.9858 -7.1399 C 0 0 0 0 0 0 -2.2223 4.0741 -6.8551 C 0 0 0 0 0 0 -2.0340 3.6776 -5.5212 C 0 0 0 0 0 0 -1.0978 2.8084 -4.9992 O 0 0 0 0 0 0 -3.2666 1.3103 6.2980 H 0 0 0 0 0 0 -2.8893 2.8224 5.4827 H 0 0 0 0 0 0 -4.5267 2.1777 5.4162 H 0 0 0 0 0 0 1.7270 2.8087 1.3861 H 0 0 0 0 0 0 1.1342 3.6896 -0.0086 H 0 0 0 0 0 0 2.0992 5.7748 0.8156 H 0 0 0 0 0 0 3.2804 4.5159 0.8824 H 0 0 0 0 0 0 3.6264 5.5035 2.9389 H 0 0 0 0 0 0 2.5681 4.1966 3.4007 H 0 0 0 0 0 0 1.7222 7.0919 2.8376 H 0 0 0 0 0 0 1.9577 6.4141 4.4234 H 0 0 0 0 0 0 -0.4232 6.5332 3.8094 H 0 0 0 0 0 0 0.0572 4.9046 4.1727 H 0 0 0 0 0 0 -0.0799 5.9651 1.2845 H 0 0 0 0 0 0 -1.4569 5.3223 2.1096 H 0 0 0 0 0 0 -0.5744 0.2787 -0.0971 H 0 0 0 0 0 0 0.5999 1.5060 0.0824 H 0 0 0 0 0 0 -2.2134 1.8625 -1.0963 H 0 0 0 0 0 0 -1.1070 3.2013 -0.8522 H 0 0 0 0 0 0 -4.4939 5.4355 -3.9634 H 0 0 0 0 0 0 -4.8737 6.1753 -6.3231 H 0 0 0 0 0 0 -3.4313 5.3104 -8.1583 H 0 0 0 0 0 0 -1.5841 3.6852 -7.6343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 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 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 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 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 32 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 M END > ZINC00634594 > -29.5129 > 5.90237e-05 > 1 > ZINC00634594-47 $$$$ ZINC00636242 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.9879 1.4097 -0.3492 C 0 0 0 0 0 0 -1.3856 1.7952 1.0606 C 0 0 0 0 0 0 -2.7501 1.9181 1.4003 C 0 0 0 0 0 0 -3.1217 2.2713 2.7127 C 0 0 0 0 0 0 -2.1263 2.4978 3.6829 C 0 0 0 0 0 0 -0.7627 2.3789 3.3504 C 0 0 0 0 0 0 -0.3928 2.0239 2.0377 C 0 0 0 0 0 0 -2.5918 2.9902 5.3392 S 0 0 0 0 0 0 -3.9794 2.5613 5.5831 O 0 0 0 0 0 0 -1.5209 2.5512 6.2535 O 0 0 0 0 0 0 -2.5441 4.7556 5.2462 C 0 0 0 0 0 0 -3.4318 5.5503 4.4672 C 0 0 0 0 0 0 -3.0947 6.9228 4.5659 C 0 0 0 0 0 0 -3.7418 7.9418 3.9313 N 0 0 0 0 0 0 -4.7879 7.5334 3.1726 C 0 0 0 0 0 0 -5.5464 8.4971 2.4759 C 0 0 0 0 0 0 -6.6393 8.1250 1.6721 C 0 0 0 0 0 0 -6.9887 6.7693 1.5550 C 0 0 0 0 0 0 -6.2429 5.7947 2.2425 C 0 0 0 0 0 0 -5.1445 6.1493 3.0531 C 0 0 0 0 0 0 -4.4581 5.1676 3.6930 N 0 0 0 0 0 0 -1.9869 6.9784 5.4057 N 0 0 0 0 0 0 -1.6633 5.6699 5.7800 C 0 0 0 0 0 0 -0.5709 5.3657 6.5972 N 0 0 0 0 0 0 -1.2949 8.1882 5.8129 C 0 0 0 0 0 0 -1.6815 8.6077 7.2405 C 0 0 1 0 0 0 -1.3760 7.8373 7.9505 H 0 0 0 0 0 0 -1.0948 9.9477 7.6805 C 0 0 0 0 0 0 -2.0764 10.3724 8.7504 C 0 0 0 0 0 0 -3.4031 9.9075 8.1584 C 0 0 0 0 0 0 -3.0928 8.7620 7.3704 O 0 0 0 0 0 0 -0.9304 0.3247 -0.4400 H 0 0 0 0 0 0 -0.0153 1.8283 -0.6094 H 0 0 0 0 0 0 -1.7157 1.7768 -1.0735 H 0 0 0 0 0 0 -3.5171 1.7424 0.6596 H 0 0 0 0 0 0 -4.1633 2.3741 2.9833 H 0 0 0 0 0 0 -0.0105 2.5557 4.1059 H 0 0 0 0 0 0 0.6538 1.9265 1.7867 H 0 0 0 0 0 0 -5.2825 9.5405 2.5642 H 0 0 0 0 0 0 -7.2080 8.8803 1.1488 H 0 0 0 0 0 0 -7.8281 6.4747 0.9416 H 0 0 0 0 0 0 -6.5172 4.7539 2.1521 H 0 0 0 0 0 0 -0.4425 4.3979 6.8914 H 0 0 0 0 0 0 0.0443 6.0152 7.0630 H 0 0 0 0 0 0 -0.2207 8.0212 5.7361 H 0 0 0 0 0 0 -1.5404 8.9827 5.1076 H 0 0 0 0 0 0 -0.0707 9.8650 8.0454 H 0 0 0 0 0 0 -1.1101 10.6643 6.8580 H 0 0 0 0 0 0 -2.0550 11.4426 8.9581 H 0 0 0 0 0 0 -1.8746 9.8385 9.6801 H 0 0 0 0 0 0 -3.8203 10.6742 7.5042 H 0 0 0 0 0 0 -4.1442 9.6766 8.9243 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 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 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00636242 > 26_R_31_25_28_27 > 103.454 > 5.41409e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC00636242-48 $$$$ ZINC00638519 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.9330 3.2482 -1.3146 C 0 0 0 0 0 0 -4.4948 3.7881 0.0572 C 0 0 1 0 0 0 -4.3941 4.8726 -0.0179 H 0 0 0 0 0 0 -5.5408 3.4584 1.1212 C 0 0 0 0 0 0 -5.5762 2.1619 1.6861 C 0 0 0 0 0 0 -6.5290 1.8325 2.6663 C 0 0 0 0 0 0 -7.4602 2.7973 3.0858 C 0 0 0 0 0 0 -7.4440 4.0856 2.5201 C 0 0 0 0 0 0 -6.4896 4.4308 1.5291 C 0 0 0 0 0 0 -6.4374 5.6734 0.9320 O 0 0 0 0 0 0 -7.3628 6.6679 1.3462 C 0 0 0 0 0 0 -3.1857 3.2590 0.4290 N 0 0 0 0 0 0 -2.0108 3.6927 -0.0410 C 0 0 0 0 0 0 -1.8957 4.5802 -0.8819 O 0 0 0 0 0 0 -0.7991 3.0616 0.5769 C 0 0 0 0 0 0 -0.7713 1.6864 0.8970 C 0 0 0 0 0 0 0.3951 1.1100 1.4362 C 0 0 0 0 0 0 1.5508 1.8873 1.6574 C 0 0 0 0 0 0 1.5285 3.2692 1.3334 C 0 0 0 0 0 0 0.3558 3.8410 0.7962 C 0 0 0 0 0 0 2.9342 4.3801 1.5616 S 0 0 0 0 0 0 2.4180 5.7557 1.6323 O 0 0 0 0 0 0 3.8122 3.8821 2.6294 O 0 0 0 0 0 0 3.8046 4.2535 0.0635 N 0 0 0 0 0 0 4.6851 3.0948 -0.1827 C 0 0 0 0 0 0 4.0295 2.0803 -1.1377 C 0 0 0 0 0 0 3.5622 2.7549 -2.4331 C 0 0 0 0 0 0 2.6154 3.9147 -2.1018 C 0 0 0 0 0 0 3.2813 4.9208 -1.1457 C 0 0 0 0 0 0 2.9410 1.0712 2.2816 Cl 0 0 0 0 0 0 -5.0352 2.1630 -1.3072 H 0 0 0 0 0 0 -5.8966 3.6701 -1.6020 H 0 0 0 0 0 0 -4.2185 3.5142 -2.0943 H 0 0 0 0 0 0 -4.8799 1.4041 1.3598 H 0 0 0 0 0 0 -6.5498 0.8397 3.0927 H 0 0 0 0 0 0 -8.1946 2.5480 3.8380 H 0 0 0 0 0 0 -8.1825 4.7925 2.8650 H 0 0 0 0 0 0 -7.1767 7.5856 0.7883 H 0 0 0 0 0 0 -8.3911 6.3643 1.1458 H 0 0 0 0 0 0 -7.2521 6.8997 2.4063 H 0 0 0 0 0 0 -3.1639 2.5989 1.1878 H 0 0 0 0 0 0 -1.6329 1.0601 0.7131 H 0 0 0 0 0 0 0.4129 0.0556 1.6718 H 0 0 0 0 0 0 0.3487 4.8918 0.5403 H 0 0 0 0 0 0 5.6185 3.4584 -0.6138 H 0 0 0 0 0 0 4.9558 2.6185 0.7606 H 0 0 0 0 0 0 3.1824 1.6000 -0.6499 H 0 0 0 0 0 0 4.7374 1.2831 -1.3676 H 0 0 0 0 0 0 3.0625 2.0313 -3.0778 H 0 0 0 0 0 0 4.4242 3.1281 -2.9877 H 0 0 0 0 0 0 1.6979 3.5270 -1.6594 H 0 0 0 0 0 0 2.3156 4.4235 -3.0188 H 0 0 0 0 0 0 2.5788 5.7087 -0.8706 H 0 0 0 0 0 0 4.1101 5.4186 -1.6501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00638519 > 2_S_12_4_1_3 > 2.12218 > 9.17623e-05 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC00638519-49 $$$$ ZINC00639019 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.7762 15.8018 3.8953 C 0 0 0 0 0 0 1.5561 14.3062 3.9915 C 0 0 0 0 0 0 2.1210 13.5736 5.0547 C 0 0 0 0 0 0 1.9165 12.1829 5.1401 C 0 0 0 0 0 0 1.1502 11.5123 4.1671 C 0 0 0 0 0 0 0.5855 12.2479 3.1000 C 0 0 0 0 0 0 0.7898 13.6390 3.0145 C 0 0 0 0 0 0 0.9334 9.7594 4.3371 S 0 0 0 0 0 0 -0.0414 9.3165 2.9351 C 0 0 0 0 0 0 -1.4574 9.3127 2.8707 C 0 0 0 0 0 0 -1.8592 8.9338 1.6700 N 0 0 0 0 0 0 -0.7180 8.7073 0.9608 N 0 0 0 0 0 0 0.4270 8.9211 1.7175 C 0 0 0 0 0 0 1.8279 8.7397 1.2275 C 0 0 0 0 0 0 -0.8569 8.1716 -0.6846 S 0 0 0 0 0 0 0.4271 8.4786 -1.3370 O 0 0 0 0 0 0 -2.1175 8.7320 -1.1979 O 0 0 0 0 0 0 -1.0284 6.3971 -0.5205 C 0 0 0 0 0 0 -2.2332 5.8615 -0.0297 C 0 0 0 0 0 0 -2.3731 4.4669 0.1148 C 0 0 0 0 0 0 -1.3091 3.5998 -0.2412 C 0 0 0 0 0 0 -0.1016 4.1532 -0.7237 C 0 0 0 0 0 0 0.0402 5.5479 -0.8677 C 0 0 0 0 0 0 -1.3669 2.1850 -0.1087 N 0 0 0 0 0 0 -2.4406 1.3846 0.0103 C 0 0 0 0 0 0 -3.6064 1.7678 0.0052 O 0 0 0 0 0 0 -2.1474 -0.1038 0.1395 C 0 0 0 0 0 0 -2.4574 9.6670 3.9297 C 0 0 0 0 0 0 2.6708 16.0134 3.3093 H 0 0 0 0 0 0 0.9274 16.2903 3.4156 H 0 0 0 0 0 0 1.9011 16.2421 4.8849 H 0 0 0 0 0 0 2.7126 14.0722 5.8087 H 0 0 0 0 0 0 2.3505 11.6258 5.9574 H 0 0 0 0 0 0 -0.0084 11.7741 2.3345 H 0 0 0 0 0 0 0.3538 14.1898 2.1935 H 0 0 0 0 0 0 2.0803 9.5008 0.4890 H 0 0 0 0 0 0 2.5429 8.8245 2.0457 H 0 0 0 0 0 0 1.9618 7.7592 0.7719 H 0 0 0 0 0 0 -3.0409 6.5279 0.2404 H 0 0 0 0 0 0 -3.3054 4.0888 0.5078 H 0 0 0 0 0 0 0.7252 3.5133 -0.9963 H 0 0 0 0 0 0 0.9611 5.9687 -1.2450 H 0 0 0 0 0 0 -0.4826 1.7054 -0.1544 H 0 0 0 0 0 0 -3.0760 -0.6630 0.2601 H 0 0 0 0 0 0 -1.6430 -0.4744 -0.7527 H 0 0 0 0 0 0 -1.5202 -0.2985 1.0093 H 0 0 0 0 0 0 -2.1957 10.6106 4.4085 H 0 0 0 0 0 0 -3.4606 9.7706 3.5158 H 0 0 0 0 0 0 -2.4901 8.8999 4.7027 H 0 0 0 0 0 0 1 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 13 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 12 13 1 0 0 0 12 15 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 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 24 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 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 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 > ZINC00639019 > 17.5451 > 6.02127e-05 > 1 > ZINC00639019-50 $$$$ ZINC00639701 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.2329 4.4293 7.4159 C 0 0 0 0 0 0 4.9244 5.0888 7.8167 C 0 0 0 0 0 0 4.7879 6.4827 7.6399 C 0 0 0 0 0 0 3.5986 7.1378 8.0075 C 0 0 0 0 0 0 2.5361 6.4027 8.5611 C 0 0 0 0 0 0 2.6645 5.0136 8.7414 C 0 0 0 0 0 0 3.8482 4.3404 8.3618 C 0 0 0 0 0 0 3.9498 2.8284 8.5797 C 0 0 0 0 0 0 2.7319 2.0463 8.3427 N 0 0 0 0 0 0 1.9910 2.2510 7.2227 C 0 0 0 0 0 0 0.5811 2.1689 7.2755 C 0 0 0 0 0 0 -0.2007 2.4056 6.1285 C 0 0 0 0 0 0 0.4098 2.7225 4.8979 C 0 0 0 0 0 0 1.8180 2.8232 4.8395 C 0 0 0 0 0 0 2.5980 2.5861 5.9882 C 0 0 0 0 0 0 -0.4404 2.9845 3.6887 C 0 0 0 0 0 0 -1.5606 3.4803 3.7908 O 0 0 0 0 0 0 0.0801 2.5756 2.5264 N 0 0 0 0 0 0 -0.5978 2.6590 1.2384 C 0 0 1 0 0 0 -1.1626 3.5921 1.1707 H 0 0 0 0 0 0 0.4051 2.5755 0.0660 C 0 0 0 0 0 0 -0.0771 1.3410 -0.7181 C 0 0 1 0 0 0 0.2811 1.3102 -1.7480 H 0 0 0 0 0 0 0.2336 0.0623 0.0838 C 0 0 0 0 0 0 -0.8040 0.1135 1.2221 C 0 0 0 0 0 0 -1.5279 1.4521 0.9590 C 0 0 2 0 0 0 -2.4967 1.5283 1.4554 H 0 0 0 0 0 0 -1.5882 1.4519 -0.5646 C 0 0 0 0 0 0 2.4915 0.7185 9.4466 S 0 0 0 0 0 0 1.5486 -0.2143 8.8170 O 0 0 0 0 0 0 3.8284 0.2750 9.8639 O 0 0 0 0 0 0 1.6722 1.5173 10.8599 C 0 0 0 0 0 0 6.0808 3.7640 6.5658 H 0 0 0 0 0 0 6.9796 5.1701 7.1282 H 0 0 0 0 0 0 6.6452 3.8532 8.2448 H 0 0 0 0 0 0 5.5979 7.0622 7.2207 H 0 0 0 0 0 0 3.5024 8.2046 7.8667 H 0 0 0 0 0 0 1.6215 6.9030 8.8449 H 0 0 0 0 0 0 1.8391 4.4602 9.1647 H 0 0 0 0 0 0 4.2731 2.7017 9.6131 H 0 0 0 0 0 0 4.7377 2.3825 7.9750 H 0 0 0 0 0 0 0.0803 1.9229 8.1991 H 0 0 0 0 0 0 -1.2780 2.3409 6.1918 H 0 0 0 0 0 0 2.3124 3.0974 3.9194 H 0 0 0 0 0 0 3.6709 2.6723 5.9079 H 0 0 0 0 0 0 0.9730 2.1128 2.5602 H 0 0 0 0 0 0 1.4445 2.4786 0.3822 H 0 0 0 0 0 0 0.3362 3.4718 -0.5525 H 0 0 0 0 0 0 1.2594 0.0455 0.4544 H 0 0 0 0 0 0 0.0868 -0.8292 -0.5278 H 0 0 0 0 0 0 -0.3539 0.0442 2.2125 H 0 0 0 0 0 0 -1.5045 -0.7180 1.1326 H 0 0 0 0 0 0 -2.1311 0.5998 -0.9781 H 0 0 0 0 0 0 -2.0014 2.3725 -0.9813 H 0 0 0 0 0 0 0.7313 1.9486 10.5288 H 0 0 0 0 0 0 1.4838 0.7563 11.6143 H 0 0 0 0 0 0 2.3239 2.2873 11.2649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 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 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 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 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00639701 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > -2.23054 > 7.12012e-05 > 1 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > ZINC00639701-51 $$$$ ZINC00639865 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.5148 -2.3094 3.7522 C 0 0 0 0 0 0 -8.1169 -2.0648 2.3841 C 0 0 0 0 0 0 -9.0628 -1.0329 2.2010 C 0 0 0 0 0 0 -9.6203 -0.8053 0.9269 C 0 0 0 0 0 0 -9.2313 -1.6127 -0.1588 C 0 0 0 0 0 0 -8.2931 -2.6481 0.0176 C 0 0 0 0 0 0 -7.7350 -2.8732 1.2917 C 0 0 0 0 0 0 -9.9245 -1.2934 -1.7813 S 0 0 0 0 0 0 -11.3215 -0.8587 -1.6251 O 0 0 0 0 0 0 -9.5620 -2.3777 -2.7063 O 0 0 0 0 0 0 -9.0538 0.1116 -2.3331 N 0 0 0 0 0 0 -9.8424 1.1048 -3.0514 C 0 0 0 0 0 0 -7.7431 0.3406 -2.1019 C 0 0 0 0 0 0 -6.7870 -0.6698 -2.3415 C 0 0 0 0 0 0 -5.4216 -0.4378 -2.0869 C 0 0 0 0 0 0 -4.9849 0.8146 -1.6064 C 0 0 0 0 0 0 -5.9406 1.8279 -1.3638 C 0 0 0 0 0 0 -7.3066 1.5941 -1.6175 C 0 0 0 0 0 0 -3.5283 1.0367 -1.3188 C 0 0 0 0 0 0 -2.8074 0.1216 -0.9270 O 0 0 0 0 0 0 -3.0766 2.2695 -1.5668 N 0 0 0 0 0 0 -1.7277 2.7326 -1.2791 C 0 0 0 0 0 0 -1.6760 3.3158 0.1381 C 0 0 1 0 0 0 -1.9598 2.5610 0.8751 H 0 0 0 0 0 0 -0.3337 3.9344 0.5214 C 0 0 0 0 0 0 -0.7087 5.0156 1.5272 C 0 0 0 0 0 0 -2.2341 5.1088 1.4331 C 0 0 0 0 0 0 -2.5630 4.4192 0.2363 O 0 0 0 0 0 0 -7.5131 -1.3967 4.3488 H 0 0 0 0 0 0 -8.0882 -3.0678 4.2859 H 0 0 0 0 0 0 -6.4841 -2.6550 3.6663 H 0 0 0 0 0 0 -9.3631 -0.4125 3.0332 H 0 0 0 0 0 0 -10.3421 -0.0170 0.7701 H 0 0 0 0 0 0 -8.0037 -3.2580 -0.8258 H 0 0 0 0 0 0 -7.0125 -3.6659 1.4247 H 0 0 0 0 0 0 -10.5587 0.6091 -3.7084 H 0 0 0 0 0 0 -10.4037 1.7220 -2.3498 H 0 0 0 0 0 0 -9.2220 1.7507 -3.6734 H 0 0 0 0 0 0 -7.0931 -1.6322 -2.7259 H 0 0 0 0 0 0 -4.7027 -1.2257 -2.2642 H 0 0 0 0 0 0 -5.6374 2.7851 -0.9645 H 0 0 0 0 0 0 -8.0209 2.3783 -1.4140 H 0 0 0 0 0 0 -3.7413 2.9586 -1.8783 H 0 0 0 0 0 0 -1.4582 3.4927 -2.0126 H 0 0 0 0 0 0 -1.0047 1.9214 -1.3860 H 0 0 0 0 0 0 0.3606 3.1977 0.9266 H 0 0 0 0 0 0 0.1355 4.3942 -0.3493 H 0 0 0 0 0 0 -0.3972 4.7575 2.5399 H 0 0 0 0 0 0 -0.2385 5.9636 1.2635 H 0 0 0 0 0 0 -2.7035 4.6038 2.2790 H 0 0 0 0 0 0 -2.5928 6.1383 1.4105 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00639865 > 23_R_28_22_25_24 > -0.742331 > 6.92394e-05 > 1 > 23_R_28_22_25_24 > 23_R_28_22_25_24 > ZINC00639865-52 $$$$ ZINC00640186 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.7826 3.6256 11.5468 C 0 0 0 0 0 0 -7.9874 3.4947 10.2642 C 0 0 0 0 0 0 -6.6013 3.7553 10.2610 C 0 0 0 0 0 0 -5.8618 3.6367 9.0681 C 0 0 0 0 0 0 -6.5075 3.2541 7.8750 C 0 0 0 0 0 0 -7.8927 3.0032 7.8737 C 0 0 0 0 0 0 -8.6320 3.1214 9.0667 C 0 0 0 0 0 0 -5.6004 3.0964 6.3700 S 0 0 0 0 0 0 -4.0967 2.1275 6.7558 C 0 0 1 0 0 0 -3.5829 2.6305 7.5745 H 0 0 0 0 0 0 -4.4733 0.7109 7.2224 C 0 0 0 0 0 0 -3.0769 2.0794 5.6038 C 0 0 0 0 0 0 -2.0749 1.3750 5.7123 O 0 0 0 0 0 0 -3.3607 2.8248 4.5222 N 0 0 0 0 0 0 -2.6331 2.9838 3.3137 C 0 0 0 0 0 0 -1.2411 2.7409 3.2045 C 0 0 0 0 0 0 -0.5806 2.9357 1.9753 C 0 0 0 0 0 0 -1.3070 3.3739 0.8525 C 0 0 0 0 0 0 -2.6857 3.6390 0.9549 C 0 0 0 0 0 0 -3.3451 3.4471 2.1852 C 0 0 0 0 0 0 -0.4702 3.6049 -0.7170 S 0 0 0 0 0 0 0.9508 3.8765 -0.4563 O 0 0 0 0 0 0 -1.2778 4.5084 -1.5495 O 0 0 0 0 0 0 -0.5621 2.0390 -1.4385 N 0 0 0 0 0 0 0.2773 0.9383 -0.9582 C 0 0 0 0 0 0 -0.6290 -0.2943 -0.9946 C 0 0 0 0 0 0 -1.6310 0.0280 -2.1003 C 0 0 0 0 0 0 -1.8295 1.5395 -1.9748 C 0 0 0 0 0 0 -9.6312 2.9409 11.5513 H 0 0 0 0 0 0 -8.1634 3.3975 12.4149 H 0 0 0 0 0 0 -9.1612 4.6426 11.6526 H 0 0 0 0 0 0 -6.1000 4.0507 11.1715 H 0 0 0 0 0 0 -4.8039 3.8496 9.0772 H 0 0 0 0 0 0 -8.3890 2.7165 6.9583 H 0 0 0 0 0 0 -9.6946 2.9256 9.0565 H 0 0 0 0 0 0 -5.1082 0.7410 8.1076 H 0 0 0 0 0 0 -5.0112 0.1698 6.4436 H 0 0 0 0 0 0 -3.5887 0.1269 7.4803 H 0 0 0 0 0 0 -4.2615 3.2810 4.5798 H 0 0 0 0 0 0 -0.6580 2.4141 4.0530 H 0 0 0 0 0 0 0.4809 2.7561 1.8883 H 0 0 0 0 0 0 -3.2266 3.9896 0.0878 H 0 0 0 0 0 0 -4.4038 3.6535 2.2510 H 0 0 0 0 0 0 1.1289 0.8295 -1.6312 H 0 0 0 0 0 0 0.6651 1.1356 0.0416 H 0 0 0 0 0 0 -1.1498 -0.3972 -0.0414 H 0 0 0 0 0 0 -0.0777 -1.2173 -1.1770 H 0 0 0 0 0 0 -2.5628 -0.5306 -2.0066 H 0 0 0 0 0 0 -1.1956 -0.2058 -3.0730 H 0 0 0 0 0 0 -2.6350 1.7651 -1.2755 H 0 0 0 0 0 0 -2.0612 2.0201 -2.9265 H 0 0 0 0 0 0 1 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 11 1 0 0 0 9 12 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 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00640186 > 9_S_8_12_11_10 > 2.93923 > 9.97921e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC00640186-53 $$$$ ZINC00640259 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.1646 -7.4651 0.2178 C 0 0 0 0 0 0 2.4776 -6.5566 -0.9835 C 0 0 1 0 0 0 2.5004 -7.1741 -1.8810 H 0 0 0 0 0 0 1.3467 -5.5392 -1.2186 C 0 0 0 0 0 0 0.1814 -5.9296 -1.2602 O 0 0 0 0 0 0 1.7168 -4.2550 -1.3592 N 0 0 0 0 0 0 0.9189 -3.1008 -1.5734 C 0 0 0 0 0 0 -0.3769 -3.1455 -2.1451 C 0 0 0 0 0 0 -1.1078 -1.9569 -2.3393 C 0 0 0 0 0 0 -0.5519 -0.7223 -1.9574 C 0 0 0 0 0 0 0.7484 -0.6632 -1.4212 C 0 0 0 0 0 0 1.4810 -1.8514 -1.2303 C 0 0 0 0 0 0 -1.4943 0.7846 -2.1926 S 0 0 0 0 0 0 -2.3718 0.5978 -3.3575 O 0 0 0 0 0 0 -0.5671 1.9243 -2.1271 O 0 0 0 0 0 0 -2.5132 0.8702 -0.7891 N 0 0 0 0 0 0 -2.0633 1.5373 0.4424 C 0 0 0 0 0 0 -1.1285 0.6715 1.3056 C 0 0 0 0 0 0 -1.5639 -0.7866 1.5517 C 0 0 0 0 0 0 -3.0803 -1.0429 1.5311 C 0 0 0 0 0 0 -3.6353 -1.1995 0.1039 C 0 0 0 0 0 0 -3.7707 0.1070 -0.6995 C 0 0 0 0 0 0 4.1302 -5.7932 -0.7966 S 0 0 0 0 0 0 5.3067 -7.1080 -0.8010 C 0 0 0 0 0 0 6.3232 -7.1255 0.1735 C 0 0 0 0 0 0 7.2698 -8.1689 0.1861 C 0 0 0 0 0 0 7.2023 -9.1928 -0.7791 C 0 0 0 0 0 0 6.1901 -9.1712 -1.7589 C 0 0 0 0 0 0 5.2429 -8.1284 -1.7721 C 0 0 0 0 0 0 1.1921 -7.9478 0.1108 H 0 0 0 0 0 0 2.9068 -8.2562 0.3206 H 0 0 0 0 0 0 2.1508 -6.8968 1.1482 H 0 0 0 0 0 0 2.7083 -4.1095 -1.2237 H 0 0 0 0 0 0 -0.8263 -4.0792 -2.4498 H 0 0 0 0 0 0 -2.0956 -1.9829 -2.7756 H 0 0 0 0 0 0 1.1730 0.2943 -1.1570 H 0 0 0 0 0 0 2.4752 -1.7930 -0.8110 H 0 0 0 0 0 0 -2.9329 1.8382 1.0273 H 0 0 0 0 0 0 -1.5599 2.4686 0.1783 H 0 0 0 0 0 0 -1.0274 1.1693 2.2709 H 0 0 0 0 0 0 -0.1250 0.6783 0.8820 H 0 0 0 0 0 0 -1.0845 -1.4385 0.8210 H 0 0 0 0 0 0 -1.1615 -1.1019 2.5151 H 0 0 0 0 0 0 -3.2684 -1.9771 2.0619 H 0 0 0 0 0 0 -3.6207 -0.2742 2.0844 H 0 0 0 0 0 0 -4.6270 -1.6487 0.1703 H 0 0 0 0 0 0 -3.0358 -1.9230 -0.4456 H 0 0 0 0 0 0 -4.5374 0.7401 -0.2519 H 0 0 0 0 0 0 -4.1309 -0.1177 -1.7043 H 0 0 0 0 0 0 6.3755 -6.3407 0.9139 H 0 0 0 0 0 0 8.0475 -8.1826 0.9359 H 0 0 0 0 0 0 7.9292 -9.9927 -0.7702 H 0 0 0 0 0 0 6.1422 -9.9532 -2.5030 H 0 0 0 0 0 0 4.4789 -8.1157 -2.5343 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 23 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00640259 > 2_S_23_4_1_3 > 1.98797 > 9.6679e-05 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC00640259-54 $$$$ ZINC00642824 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 14.1567 -3.0159 1.7786 C 0 0 0 0 0 0 12.9532 -3.7553 1.2079 C 0 0 0 0 0 0 12.6858 -4.8741 1.6386 O 0 0 0 0 0 0 12.2677 -3.0972 0.2550 N 0 0 0 0 0 0 11.1352 -3.5257 -0.4344 C 0 0 0 0 0 0 10.5383 -4.6568 -0.3082 N 0 0 0 0 0 0 9.4636 -4.6788 -1.1713 N 0 0 0 0 0 0 9.2187 -3.4630 -1.9874 C 0 0 2 0 0 0 9.3217 -3.7382 -3.0385 H 0 0 0 0 0 0 10.5375 -2.3136 -1.5744 S 0 0 0 0 0 0 7.8714 -2.7741 -1.7735 C 0 0 0 0 0 0 7.2929 -2.6977 -0.4897 C 0 0 0 0 0 0 6.0655 -2.0377 -0.3023 C 0 0 0 0 0 0 5.3971 -1.4359 -1.3970 C 0 0 0 0 0 0 5.9733 -1.5046 -2.6861 C 0 0 0 0 0 0 7.2112 -2.1715 -2.8637 C 0 0 0 0 0 0 5.2795 -0.8986 -3.7133 O 0 0 0 0 0 0 5.7582 -1.0557 -5.0400 C 0 0 0 0 0 0 4.1949 -0.7690 -1.2868 O 0 0 0 0 0 0 3.5347 -0.7501 -0.0281 C 0 0 0 0 0 0 2.2020 -0.0226 -0.0810 C 0 0 0 0 0 0 1.5660 0.3559 1.1203 C 0 0 0 0 0 0 0.3236 1.0195 1.0885 C 0 0 0 0 0 0 -0.2914 1.3044 -0.1459 C 0 0 0 0 0 0 0.3358 0.9238 -1.3479 C 0 0 0 0 0 0 1.5781 0.2602 -1.3158 C 0 0 0 0 0 0 8.6497 -5.7552 -1.2444 C 0 0 0 0 0 0 7.7441 -5.8390 -2.0711 O 0 0 0 0 0 0 8.8806 -6.9233 -0.2857 C 0 0 0 0 0 0 14.8845 -2.8024 0.9958 H 0 0 0 0 0 0 13.8488 -2.0790 2.2427 H 0 0 0 0 0 0 14.6481 -3.6237 2.5394 H 0 0 0 0 0 0 12.6164 -2.1826 0.0228 H 0 0 0 0 0 0 7.7888 -3.1475 0.3588 H 0 0 0 0 0 0 5.6574 -2.0062 0.6957 H 0 0 0 0 0 0 7.6733 -2.2328 -3.8362 H 0 0 0 0 0 0 6.7331 -0.5845 -5.1697 H 0 0 0 0 0 0 5.8223 -2.1082 -5.3197 H 0 0 0 0 0 0 5.0657 -0.5735 -5.7298 H 0 0 0 0 0 0 4.1656 -0.2538 0.7109 H 0 0 0 0 0 0 3.3481 -1.7698 0.3124 H 0 0 0 0 0 0 2.0313 0.1377 2.0704 H 0 0 0 0 0 0 -0.1583 1.3090 2.0111 H 0 0 0 0 0 0 -1.2443 1.8130 -0.1714 H 0 0 0 0 0 0 -0.1346 1.1392 -2.2963 H 0 0 0 0 0 0 2.0516 -0.0306 -2.2432 H 0 0 0 0 0 0 8.8187 -6.5863 0.7490 H 0 0 0 0 0 0 8.1291 -7.6978 -0.4378 H 0 0 0 0 0 0 9.8638 -7.3638 -0.4507 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 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 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 34 1 0 0 0 13 14 1 0 0 0 13 35 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 36 1 0 0 0 17 18 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 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 25 45 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00642824 > 8_R_10_7_11_9 > -3.71827 > 0.000148567 > 1 > 8_R_10_7_11_9 > 8_R_10_7_11_9 > ZINC00642824-55 $$$$ ZINC00644273 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.2920 -5.7050 -7.9042 C 0 0 0 0 0 0 3.0732 -4.3966 -7.1667 C 0 0 0 0 0 0 1.9775 -4.2731 -6.2866 C 0 0 0 0 0 0 1.7522 -3.0688 -5.5939 C 0 0 0 0 0 0 2.6170 -1.9704 -5.7811 C 0 0 0 0 0 0 3.7204 -2.0972 -6.6504 C 0 0 0 0 0 0 3.9525 -3.3020 -7.3479 C 0 0 0 0 0 0 5.1436 -3.4008 -8.2835 C 0 0 0 0 0 0 2.4019 -0.7569 -5.0821 N 0 0 0 0 0 0 1.2374 -0.0281 -4.8599 C 0 0 0 0 0 0 1.5556 1.0192 -4.0465 C 0 0 0 0 0 0 2.9481 0.8892 -3.8056 C 0 0 0 0 0 0 3.4503 -0.1545 -4.4540 N 0 0 0 0 0 0 0.6291 2.0424 -3.4602 C 0 0 0 0 0 0 -0.4743 1.6601 -3.0702 O 0 0 0 0 0 0 1.0549 3.3324 -3.3902 N 0 0 0 0 0 0 1.9249 3.9163 -4.4305 C 0 0 0 0 0 0 1.0732 4.7482 -5.4107 C 0 0 0 0 0 0 0.2333 5.8092 -4.6811 C 0 0 0 0 0 0 -0.5401 5.2046 -3.4968 C 0 0 0 0 0 0 0.4087 4.3977 -2.5840 C 0 0 1 0 0 0 1.2159 5.0678 -2.2838 H 0 0 0 0 0 0 -0.2358 3.9372 -1.2498 C 0 0 0 0 0 0 -0.5149 5.0866 -0.2682 C 0 0 0 0 0 0 -0.9976 4.5532 0.9464 O 0 0 0 0 0 0 -0.0091 -0.3104 -5.3138 N 0 0 0 0 0 0 -0.3656 -0.5864 -6.5743 C 0 0 0 0 0 0 0.4152 -0.6269 -7.5235 O 0 0 0 0 0 0 -1.8091 -0.8163 -6.7710 C 0 0 0 0 0 0 -2.5157 -1.1200 -7.9023 C 0 0 0 0 0 0 -3.8807 -1.2295 -7.5145 C 0 0 0 0 0 0 -3.9102 -0.9841 -6.1711 C 0 0 0 0 0 0 -2.6572 -0.7311 -5.7018 O 0 0 0 0 0 0 4.2596 -6.1332 -7.6422 H 0 0 0 0 0 0 2.5235 -6.4367 -7.6546 H 0 0 0 0 0 0 3.2627 -5.5440 -8.9819 H 0 0 0 0 0 0 1.3024 -5.1026 -6.1358 H 0 0 0 0 0 0 0.9154 -2.9912 -4.9167 H 0 0 0 0 0 0 4.3841 -1.2547 -6.7789 H 0 0 0 0 0 0 5.8127 -4.2009 -7.9671 H 0 0 0 0 0 0 4.8124 -3.6045 -9.3018 H 0 0 0 0 0 0 5.7157 -2.4727 -8.2976 H 0 0 0 0 0 0 3.5981 1.5032 -3.1993 H 0 0 0 0 0 0 2.6794 4.5471 -3.9587 H 0 0 0 0 0 0 2.4842 3.1819 -5.0080 H 0 0 0 0 0 0 1.7143 5.2258 -6.1528 H 0 0 0 0 0 0 0.4103 4.0824 -5.9660 H 0 0 0 0 0 0 0.8928 6.5968 -4.3139 H 0 0 0 0 0 0 -0.4565 6.2879 -5.3774 H 0 0 0 0 0 0 -1.3378 4.5560 -3.8632 H 0 0 0 0 0 0 -1.0280 6.0075 -2.9450 H 0 0 0 0 0 0 0.4271 3.2230 -0.7587 H 0 0 0 0 0 0 -1.1715 3.4094 -1.4378 H 0 0 0 0 0 0 0.3940 5.6568 -0.0712 H 0 0 0 0 0 0 -1.2561 5.7768 -0.6720 H 0 0 0 0 0 0 -1.1951 5.2611 1.5421 H 0 0 0 0 0 0 -0.7745 -0.1534 -4.6721 H 0 0 0 0 0 0 -2.0871 -1.2459 -8.8866 H 0 0 0 0 0 0 -4.7322 -1.4586 -8.1392 H 0 0 0 0 0 0 -4.6972 -0.9508 -5.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 M END > ZINC00644273 > 21_S_16_23_20_22 > 43.6636 > 9.80695e-05 > 1 > 21_S_16_23_20_22 > 21_S_16_23_20_22 > ZINC00644273-56 $$$$ ZINC00644353 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.5386 -3.0564 -5.5238 C 0 0 0 0 0 0 7.0152 -1.7214 -6.0687 C 0 0 0 0 0 0 7.1097 -0.7038 -5.0811 O 0 0 0 0 0 0 6.0960 -0.4785 -4.2201 C 0 0 0 0 0 0 5.0536 -1.1335 -4.2512 O 0 0 0 0 0 0 6.3455 0.6078 -3.2683 C 0 0 0 0 0 0 7.5250 1.3063 -3.0765 C 0 0 0 0 0 0 7.3350 2.2740 -2.0856 N 0 0 0 0 0 0 6.0350 2.1953 -1.6075 C 0 0 0 0 0 0 5.3954 1.1549 -2.3359 C 0 0 0 0 0 0 4.0396 0.8883 -2.0197 C 0 0 0 0 0 0 3.3393 1.6073 -1.0313 C 0 0 0 0 0 0 4.0087 2.6353 -0.3259 C 0 0 0 0 0 0 5.3536 2.9265 -0.6151 C 0 0 0 0 0 0 2.0268 1.2496 -0.8218 O 0 0 0 0 0 0 1.2943 1.9259 0.1906 C 0 0 0 0 0 0 -0.1163 1.3236 0.2137 C 0 0 1 0 0 0 -0.0443 0.2349 0.1800 H 0 0 0 0 0 0 -0.9101 1.7417 1.4648 C 0 0 0 0 0 0 -2.1919 1.0671 1.5607 N 0 0 0 0 0 0 -2.4622 -0.2115 2.0099 C 0 0 0 0 0 0 -1.7095 -1.2943 2.4995 C 0 0 0 0 0 0 -2.3844 -2.4758 2.8659 C 0 0 0 0 0 0 -3.7884 -2.5558 2.7392 C 0 0 0 0 0 0 -4.5273 -1.4579 2.2467 C 0 0 0 0 0 0 -3.8672 -0.2664 1.8742 C 0 0 0 0 0 0 -4.3436 0.9338 1.3766 N 0 0 0 0 0 0 -3.3273 1.7214 1.1852 N 0 0 0 0 0 0 -0.7800 1.7834 -0.9456 O 0 0 0 0 0 0 8.3413 3.2159 -1.6205 C 0 0 0 0 0 0 8.8567 1.1432 -3.7590 C 0 0 0 0 0 0 6.9378 -3.4006 -4.6814 H 0 0 0 0 0 0 7.5036 -3.8280 -6.2927 H 0 0 0 0 0 0 8.5713 -2.9652 -5.1869 H 0 0 0 0 0 0 5.9926 -1.8257 -6.4351 H 0 0 0 0 0 0 7.6188 -1.4175 -6.9239 H 0 0 0 0 0 0 3.5241 0.1048 -2.5549 H 0 0 0 0 0 0 3.5147 3.2157 0.4384 H 0 0 0 0 0 0 5.8563 3.7113 -0.0736 H 0 0 0 0 0 0 1.2539 3.0018 0.0092 H 0 0 0 0 0 0 1.7810 1.7612 1.1534 H 0 0 0 0 0 0 -0.3450 1.5015 2.3655 H 0 0 0 0 0 0 -1.0701 2.8210 1.4760 H 0 0 0 0 0 0 -0.6360 -1.2237 2.5911 H 0 0 0 0 0 0 -1.8274 -3.3217 3.2430 H 0 0 0 0 0 0 -4.3031 -3.4630 3.0201 H 0 0 0 0 0 0 -5.6009 -1.5221 2.1511 H 0 0 0 0 0 0 -0.2248 1.5740 -1.6855 H 0 0 0 0 0 0 8.7504 3.7682 -2.4668 H 0 0 0 0 0 0 7.9145 3.9347 -0.9229 H 0 0 0 0 0 0 9.1440 2.6776 -1.1160 H 0 0 0 0 0 0 9.6489 1.7324 -3.3008 H 0 0 0 0 0 0 9.1836 0.1038 -3.7247 H 0 0 0 0 0 0 8.7911 1.4408 -4.8057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 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 37 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 29 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00644353 > 17_R_29_16_19_18 > 10.1648 > 7.49766e-05 > 1 > 17_R_29_16_19_18 > 17_R_29_16_19_18 > ZINC00644353-57 $$$$ ZINC00645071 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.1919 -4.3497 0.8661 C 0 0 0 0 0 0 -3.5236 -2.9781 0.6679 C 0 0 0 0 0 0 -4.5247 -1.8228 0.5022 C 0 0 0 0 0 0 -5.7289 -2.0386 0.6322 O 0 0 0 0 0 0 -4.0401 -0.5876 0.2425 N 0 0 0 0 0 0 -4.8609 0.5906 -0.0724 C 0 0 1 0 0 0 -5.4069 0.8148 0.8439 H 0 0 0 0 0 0 -3.8173 1.6791 -0.3270 C 0 0 0 0 0 0 -2.5466 0.9395 -0.0815 C 0 0 0 0 0 0 -2.7124 -0.2945 0.2228 N 0 0 0 0 0 0 -1.2281 1.6033 -0.1883 C 0 0 0 0 0 0 -0.0608 0.8802 0.1387 C 0 0 0 0 0 0 1.1960 1.5082 0.0402 C 0 0 0 0 0 0 1.2983 2.8503 -0.3863 C 0 0 0 0 0 0 0.1207 3.5633 -0.7117 C 0 0 0 0 0 0 -1.1418 2.9463 -0.6142 C 0 0 0 0 0 0 2.5235 3.4029 -0.4670 N 0 0 0 0 0 0 3.0203 4.9682 -0.9803 S 0 0 0 0 0 0 2.1296 5.9374 -0.3301 O 0 0 0 0 0 0 4.4708 5.0025 -0.7616 O 0 0 0 0 0 0 2.6961 4.9519 -2.7777 C 0 0 0 0 0 0 3.0825 6.2998 -3.3964 C 0 0 0 0 0 0 -5.8439 0.4446 -1.2426 C 0 0 0 0 0 0 -5.4645 -0.3121 -2.3760 C 0 0 0 0 0 0 -6.3289 -0.4445 -3.4779 C 0 0 0 0 0 0 -7.5840 0.1878 -3.4628 C 0 0 0 0 0 0 -7.9697 0.9535 -2.3477 C 0 0 0 0 0 0 -7.1079 1.0919 -1.2381 C 0 0 0 0 0 0 -7.5702 1.9310 -0.0594 C 0 0 0 0 0 0 -4.8082 -4.3609 1.7659 H 0 0 0 0 0 0 -4.8346 -4.5997 0.0210 H 0 0 0 0 0 0 -3.4456 -5.1376 0.9630 H 0 0 0 0 0 0 -2.8848 -3.0123 -0.2148 H 0 0 0 0 0 0 -2.8797 -2.7592 1.5198 H 0 0 0 0 0 0 -3.9375 2.5179 0.3587 H 0 0 0 0 0 0 -3.8555 2.0502 -1.3519 H 0 0 0 0 0 0 -0.1161 -0.1482 0.4668 H 0 0 0 0 0 0 2.0809 0.9431 0.2949 H 0 0 0 0 0 0 0.1614 4.5951 -1.0264 H 0 0 0 0 0 0 -2.0205 3.5208 -0.8659 H 0 0 0 0 0 0 3.2774 2.8812 -0.0484 H 0 0 0 0 0 0 3.2777 4.1395 -3.2091 H 0 0 0 0 0 0 1.6407 4.7400 -2.9301 H 0 0 0 0 0 0 2.5084 7.1119 -2.9481 H 0 0 0 0 0 0 4.1391 6.5144 -3.2303 H 0 0 0 0 0 0 2.9009 6.3108 -4.4709 H 0 0 0 0 0 0 -4.5017 -0.8014 -2.4032 H 0 0 0 0 0 0 -6.0298 -1.0337 -4.3324 H 0 0 0 0 0 0 -8.2521 0.0844 -4.3054 H 0 0 0 0 0 0 -8.9380 1.4328 -2.3499 H 0 0 0 0 0 0 -6.8317 2.6932 0.1888 H 0 0 0 0 0 0 -8.5093 2.4403 -0.2778 H 0 0 0 0 0 0 -7.7322 1.2982 0.8140 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 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 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 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 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00645071 > 6_S_5_23_8_7 > -32.0637 > 6.67478e-05 > 1 > 6_S_5_23_8_7 > 6_S_5_23_8_7 > ZINC00645071-58 $$$$ ZINC00645072 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.2813 -8.2150 0.5089 C 0 0 0 0 0 0 -5.7879 -6.7687 0.3300 C 0 0 0 0 0 0 -6.7061 -5.7190 0.9780 C 0 0 0 0 0 0 -7.7516 -6.0773 1.5182 O 0 0 0 0 0 0 -6.3367 -4.4192 0.9190 N 0 0 0 0 0 0 -7.0464 -3.3035 1.5649 C 0 0 2 0 0 0 -7.9896 -3.1913 1.0267 H 0 0 0 0 0 0 -6.1465 -2.1031 1.2682 C 0 0 0 0 0 0 -5.0795 -2.7281 0.4360 C 0 0 0 0 0 0 -5.2181 -3.9922 0.2744 N 0 0 0 0 0 0 -3.9713 -1.9300 -0.1347 C 0 0 0 0 0 0 -3.0260 -2.5589 -0.9732 C 0 0 0 0 0 0 -1.9705 -1.8034 -1.5197 C 0 0 0 0 0 0 -1.8477 -0.4263 -1.2331 C 0 0 0 0 0 0 -2.8017 0.1917 -0.3911 C 0 0 0 0 0 0 -3.8631 -0.5535 0.1588 C 0 0 0 0 0 0 -0.8183 0.2497 -1.7777 N 0 0 0 0 0 0 -0.3413 1.8950 -1.6163 S 0 0 0 0 0 0 0.8049 2.0534 -2.5187 O 0 0 0 0 0 0 -1.5514 2.7114 -1.7724 O 0 0 0 0 0 0 0.2485 2.0022 0.1089 C 0 0 0 0 0 0 0.7092 3.4302 0.4217 C 0 0 0 0 0 0 -7.3565 -3.4509 3.0557 C 0 0 0 0 0 0 -6.4697 -4.1300 3.9233 C 0 0 0 0 0 0 -6.7631 -4.2437 5.2962 C 0 0 0 0 0 0 -7.9401 -3.6705 5.8140 C 0 0 0 0 0 0 -8.8191 -2.9793 4.9580 C 0 0 0 0 0 0 -8.5273 -2.8657 3.5854 C 0 0 0 0 0 0 -9.3702 -2.1754 2.7806 F 0 0 0 0 0 0 -6.3624 -8.4756 1.5649 H 0 0 0 0 0 0 -7.2641 -8.3543 0.0567 H 0 0 0 0 0 0 -5.5962 -8.9220 0.0420 H 0 0 0 0 0 0 -5.7001 -6.5430 -0.7329 H 0 0 0 0 0 0 -4.7911 -6.6713 0.7604 H 0 0 0 0 0 0 -5.7217 -1.6738 2.1763 H 0 0 0 0 0 0 -6.6846 -1.3254 0.7257 H 0 0 0 0 0 0 -3.1007 -3.6118 -1.2059 H 0 0 0 0 0 0 -1.2550 -2.2975 -2.1610 H 0 0 0 0 0 0 -2.7471 1.2458 -0.1645 H 0 0 0 0 0 0 -4.5767 -0.0491 0.7927 H 0 0 0 0 0 0 -0.3030 -0.2277 -2.5002 H 0 0 0 0 0 0 -0.5649 1.7015 0.7647 H 0 0 0 0 0 0 1.0649 1.2915 0.2218 H 0 0 0 0 0 0 1.5165 3.7327 -0.2468 H 0 0 0 0 0 0 -0.1088 4.1398 0.2902 H 0 0 0 0 0 0 1.0697 3.5163 1.4465 H 0 0 0 0 0 0 -5.5644 -4.5737 3.5354 H 0 0 0 0 0 0 -6.0866 -4.7746 5.9508 H 0 0 0 0 0 0 -8.1689 -3.7595 6.8660 H 0 0 0 0 0 0 -9.7204 -2.5326 5.3506 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 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 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 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 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC00645072 > 6_R_5_23_8_7 > -34.8231 > 8.71224e-05 > 1 > 6_R_5_23_8_7 > 6_R_5_23_8_7 > ZINC00645072-59 $$$$ ZINC00645247 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8788 1.1377 -4.9624 C 0 0 0 0 0 0 -0.9769 2.0486 -3.7337 C 0 0 0 0 0 0 -1.6748 1.3786 -2.6455 N 0 0 0 0 0 0 -1.8851 1.9248 -1.4417 C 0 0 0 0 0 0 -1.5255 3.0686 -1.1563 O 0 0 0 0 0 0 -2.6720 1.0794 -0.4685 C 0 0 0 0 0 0 -2.4486 -0.3190 -0.4419 C 0 0 0 0 0 0 -3.1489 -1.1485 0.4520 C 0 0 0 0 0 0 -4.0762 -0.5869 1.3442 C 0 0 0 0 0 0 -4.2993 0.8013 1.3468 C 0 0 0 0 0 0 -3.6089 1.6507 0.4458 C 0 0 0 0 0 0 -3.7989 3.0645 0.4523 N 0 0 0 0 0 0 -4.7756 3.8185 0.9806 C 0 0 0 0 0 0 -5.7903 3.3880 1.5247 O 0 0 0 0 0 0 -4.5991 5.2951 0.7745 C 0 0 0 0 0 0 -3.3194 5.8928 0.7919 C 0 0 0 0 0 0 -3.1790 7.2839 0.6237 C 0 0 0 0 0 0 -4.3136 8.1163 0.4399 C 0 0 0 0 0 0 -5.5972 7.5095 0.4313 C 0 0 0 0 0 0 -5.7314 6.1162 0.5997 C 0 0 0 0 0 0 -7.1213 8.4569 0.2055 S 0 0 0 0 0 0 -6.8524 9.6782 -0.5678 O 0 0 0 0 0 0 -8.1829 7.5322 -0.2216 O 0 0 0 0 0 0 -7.5247 8.9495 1.8123 N 0 0 0 0 0 0 -8.0390 7.9847 2.7875 C 0 0 0 0 0 0 -7.4116 8.3980 4.1213 C 0 0 0 0 0 0 -7.1515 9.8930 3.9521 C 0 0 0 0 0 0 -6.7864 10.0260 2.4731 C 0 0 0 0 0 0 -4.2123 9.4846 0.2969 O 0 0 0 0 0 0 -2.9324 10.0588 0.0791 C 0 0 0 0 0 0 -0.3290 0.2229 -4.7383 H 0 0 0 0 0 0 -1.8662 0.8592 -5.3325 H 0 0 0 0 0 0 -0.3557 1.6436 -5.7747 H 0 0 0 0 0 0 -1.5049 2.9690 -3.9905 H 0 0 0 0 0 0 0.0218 2.3388 -3.4015 H 0 0 0 0 0 0 -2.0592 0.4620 -2.8124 H 0 0 0 0 0 0 -1.7227 -0.7714 -1.1019 H 0 0 0 0 0 0 -2.9690 -2.2142 0.4608 H 0 0 0 0 0 0 -4.6123 -1.2182 2.0381 H 0 0 0 0 0 0 -5.0042 1.1926 2.0649 H 0 0 0 0 0 0 -3.0900 3.5813 -0.0555 H 0 0 0 0 0 0 -2.4321 5.2937 0.9455 H 0 0 0 0 0 0 -2.1801 7.6913 0.6519 H 0 0 0 0 0 0 -6.7187 5.6755 0.5931 H 0 0 0 0 0 0 -9.1268 8.0605 2.8135 H 0 0 0 0 0 0 -7.7814 6.9614 2.5118 H 0 0 0 0 0 0 -6.4664 7.8718 4.2616 H 0 0 0 0 0 0 -8.0512 8.1721 4.9751 H 0 0 0 0 0 0 -6.3716 10.2678 4.6154 H 0 0 0 0 0 0 -8.0652 10.4531 4.1564 H 0 0 0 0 0 0 -5.7168 9.8766 2.3288 H 0 0 0 0 0 0 -7.0542 10.9948 2.0488 H 0 0 0 0 0 0 -3.0497 11.1219 -0.1313 H 0 0 0 0 0 0 -2.2992 9.9669 0.9623 H 0 0 0 0 0 0 -2.4303 9.6076 -0.7778 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 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 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 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00645247 > 34.049 > 0.000103913 > 1 > ZINC00645247-60 $$$$ ZINC00645253 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.9867 4.4493 0.2205 C 0 0 0 0 0 0 6.7915 5.1536 -0.4276 C 0 0 0 0 0 0 5.6545 4.3122 -0.3450 O 0 0 0 0 0 0 4.4817 4.7316 -0.8577 C 0 0 0 0 0 0 4.3307 5.8262 -1.4031 O 0 0 0 0 0 0 3.3835 3.7341 -0.6959 C 0 0 0 0 0 0 2.0959 4.0355 -1.1922 C 0 0 0 0 0 0 1.0390 3.1146 -1.0568 C 0 0 0 0 0 0 1.2482 1.8696 -0.4279 C 0 0 0 0 0 0 2.5339 1.5669 0.0804 C 0 0 0 0 0 0 3.5900 2.4891 -0.0561 C 0 0 0 0 0 0 0.1290 1.0010 -0.3139 N 0 0 0 0 0 0 0.0900 -0.3102 -0.0229 C 0 0 0 0 0 0 1.0722 -1.0385 0.1016 O 0 0 0 0 0 0 -1.2941 -0.8915 0.0426 C 0 0 0 0 0 0 -2.3664 -0.1622 0.6127 C 0 0 0 0 0 0 -3.6549 -0.7307 0.6825 C 0 0 0 0 0 0 -3.8722 -2.0327 0.1920 C 0 0 0 0 0 0 -2.8129 -2.7713 -0.3679 C 0 0 0 0 0 0 -1.5248 -2.2024 -0.4342 C 0 0 0 0 0 0 -5.5078 -2.7579 0.2902 S 0 0 0 0 0 0 -6.4894 -1.6722 0.4334 O 0 0 0 0 0 0 -5.6404 -3.7617 -0.7760 O 0 0 0 0 0 0 -5.4485 -3.6018 1.8000 N 0 0 0 0 0 0 -4.7902 -4.9179 1.8713 C 0 0 0 0 0 0 -5.7999 -6.0151 2.2427 C 0 0 0 0 0 0 -6.0651 -6.1306 3.7503 C 0 0 0 0 0 0 -6.6440 -4.8579 4.3841 C 0 0 0 0 0 0 -5.6722 -3.6675 4.3419 C 0 0 0 0 0 0 -5.7375 -2.8494 3.0372 C 0 0 0 0 0 0 7.7898 4.2288 1.2699 H 0 0 0 0 0 0 8.2089 3.5094 -0.2852 H 0 0 0 0 0 0 8.8782 5.0745 0.1715 H 0 0 0 0 0 0 7.0093 5.3807 -1.4723 H 0 0 0 0 0 0 6.5908 6.0987 0.0794 H 0 0 0 0 0 0 1.9140 4.9816 -1.6833 H 0 0 0 0 0 0 0.0672 3.3768 -1.4494 H 0 0 0 0 0 0 2.7370 0.6344 0.5857 H 0 0 0 0 0 0 4.5600 2.2247 0.3399 H 0 0 0 0 0 0 -0.7686 1.4088 -0.5156 H 0 0 0 0 0 0 -2.2095 0.8291 1.0136 H 0 0 0 0 0 0 -4.4794 -0.1811 1.1137 H 0 0 0 0 0 0 -2.9956 -3.7687 -0.7409 H 0 0 0 0 0 0 -0.7081 -2.7726 -0.8564 H 0 0 0 0 0 0 -4.3739 -5.1567 0.8921 H 0 0 0 0 0 0 -3.9378 -4.8914 2.5501 H 0 0 0 0 0 0 -5.4131 -6.9734 1.8941 H 0 0 0 0 0 0 -6.7347 -5.8607 1.7009 H 0 0 0 0 0 0 -5.1440 -6.4096 4.2633 H 0 0 0 0 0 0 -6.7602 -6.9541 3.9184 H 0 0 0 0 0 0 -6.8786 -5.0778 5.4263 H 0 0 0 0 0 0 -7.5916 -4.5925 3.9129 H 0 0 0 0 0 0 -4.6530 -3.9892 4.5575 H 0 0 0 0 0 0 -5.9330 -2.9916 5.1573 H 0 0 0 0 0 0 -5.0402 -2.0138 3.1033 H 0 0 0 0 0 0 -6.7291 -2.4041 2.9398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 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 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00645253 > 12.7151 > 7.36084e-05 > 1 > ZINC00645253-61 $$$$ ZINC00645255 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4346 4.1097 -4.4083 C 0 0 0 0 0 0 -1.7761 3.6193 -3.8622 C 0 0 0 0 0 0 -1.8133 3.9110 -2.4743 O 0 0 0 0 0 0 -2.9662 3.6560 -1.7620 C 0 0 0 0 0 0 -4.0654 2.9450 -2.3099 C 0 0 0 0 0 0 -5.2173 2.6883 -1.5407 C 0 0 0 0 0 0 -5.3010 3.1399 -0.2056 C 0 0 0 0 0 0 -4.2090 3.8369 0.3496 C 0 0 0 0 0 0 -3.0563 4.1019 -0.4181 C 0 0 0 0 0 0 -1.7185 5.0163 0.3799 S 0 0 0 0 0 0 -2.2061 5.5168 1.6749 O 0 0 0 0 0 0 -1.1074 5.9435 -0.5848 O 0 0 0 0 0 0 -0.5607 3.7778 0.7266 N 0 0 0 0 0 0 0.5545 3.4842 -0.1832 C 0 0 0 0 0 0 1.8639 4.1036 0.3293 C 0 0 0 0 0 0 2.2639 3.6795 1.7569 C 0 0 0 0 0 0 1.3883 4.3372 2.8408 C 0 0 0 0 0 0 0.0447 3.6396 3.1390 C 0 0 0 0 0 0 -0.6538 2.9651 1.9447 C 0 0 0 0 0 0 -6.5048 2.8507 0.6409 C 0 0 0 0 0 0 -6.3999 2.6491 1.8477 O 0 0 0 0 0 0 -7.6783 2.8877 0.0047 N 0 0 0 0 0 0 -8.9618 2.6731 0.6507 C 0 0 0 0 0 0 -10.0664 2.4919 -0.3734 C 0 0 0 0 0 0 -11.2012 3.3298 -0.3517 C 0 0 0 0 0 0 -12.2215 3.1642 -1.3086 C 0 0 0 0 0 0 -12.1124 2.1597 -2.2895 C 0 0 0 0 0 0 -10.9828 1.3191 -2.3130 C 0 0 0 0 0 0 -9.9618 1.4846 -1.3570 C 0 0 0 0 0 0 -0.3196 5.1822 -4.2472 H 0 0 0 0 0 0 0.3960 3.6081 -3.9116 H 0 0 0 0 0 0 -0.3525 3.9193 -5.4782 H 0 0 0 0 0 0 -1.8698 2.5454 -4.0299 H 0 0 0 0 0 0 -2.5920 4.1238 -4.3824 H 0 0 0 0 0 0 -4.0457 2.5719 -3.3222 H 0 0 0 0 0 0 -6.0277 2.1258 -1.9820 H 0 0 0 0 0 0 -4.2541 4.1745 1.3757 H 0 0 0 0 0 0 0.6587 2.4064 -0.3076 H 0 0 0 0 0 0 0.3338 3.8835 -1.1729 H 0 0 0 0 0 0 1.7947 5.1912 0.2725 H 0 0 0 0 0 0 2.6634 3.8254 -0.3580 H 0 0 0 0 0 0 3.2938 3.9992 1.9187 H 0 0 0 0 0 0 2.2682 2.5940 1.8599 H 0 0 0 0 0 0 1.9524 4.3997 3.7718 H 0 0 0 0 0 0 1.1910 5.3720 2.5559 H 0 0 0 0 0 0 0.1965 2.8848 3.9112 H 0 0 0 0 0 0 -0.6300 4.3739 3.5817 H 0 0 0 0 0 0 -0.2169 1.9825 1.7656 H 0 0 0 0 0 0 -1.7043 2.7901 2.1820 H 0 0 0 0 0 0 -7.6869 3.1212 -0.9748 H 0 0 0 0 0 0 -8.9202 1.7835 1.2825 H 0 0 0 0 0 0 -9.1794 3.5172 1.3073 H 0 0 0 0 0 0 -11.2950 4.1043 0.3963 H 0 0 0 0 0 0 -13.0894 3.8078 -1.2896 H 0 0 0 0 0 0 -12.8967 2.0323 -3.0218 H 0 0 0 0 0 0 -10.9021 0.5451 -3.0627 H 0 0 0 0 0 0 -9.1013 0.8311 -1.3759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00645255 > 10.7822 > 8.20159e-05 > 1 > ZINC00645255-62 $$$$ ZINC00645490 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 11.8515 -2.4193 3.3177 C 0 0 0 0 0 0 11.8505 -0.8914 3.4621 C 0 0 0 0 0 0 10.4369 -0.2873 3.4334 C 0 0 1 0 0 0 9.8425 -0.7776 4.2065 H 0 0 0 0 0 0 10.4503 1.2237 3.7041 C 0 0 0 0 0 0 9.8802 -0.5138 2.1443 O 0 0 0 0 0 0 8.5851 -0.8356 2.0057 C 0 0 0 0 0 0 7.7788 -1.0026 2.9214 O 0 0 0 0 0 0 8.1891 -1.0186 0.5397 C 0 0 0 0 0 0 6.7474 -0.8142 0.3510 N 0 0 0 0 0 0 5.9228 -1.9607 0.4065 C 0 0 0 0 0 0 4.6280 -1.9614 0.2586 N 0 0 0 0 0 0 4.0998 -0.7042 0.0630 C 0 0 0 0 0 0 4.7641 0.4941 0.0167 C 0 0 0 0 0 0 6.2480 0.4366 0.1832 C 0 0 0 0 0 0 6.9619 1.4411 0.1553 O 0 0 0 0 0 0 3.9126 1.6314 -0.1950 C 0 0 0 0 0 0 2.5891 1.2567 -0.3127 C 0 0 0 0 0 0 2.3938 -0.4793 -0.1706 S 0 0 0 0 0 0 1.3574 2.0355 -0.5844 C 0 0 0 0 0 0 1.4083 3.0343 -1.2992 O 0 0 0 0 0 0 0.2512 1.6055 0.0452 N 0 0 0 0 0 0 -1.0855 2.0829 0.0124 C 0 0 0 0 0 0 -1.5144 3.2123 -0.7259 C 0 0 0 0 0 0 -2.8641 3.6077 -0.6941 C 0 0 0 0 0 0 -3.7923 2.8811 0.0722 C 0 0 0 0 0 0 -3.3722 1.7573 0.8082 C 0 0 0 0 0 0 -2.0150 1.3487 0.7843 C 0 0 0 0 0 0 -1.5278 0.2577 1.4784 O 0 0 0 0 0 0 -2.4380 -0.5041 2.2579 C 0 0 0 0 0 0 4.4044 3.0527 -0.2789 C 0 0 0 0 0 0 11.4319 -2.7273 2.3597 H 0 0 0 0 0 0 12.8657 -2.8149 3.3765 H 0 0 0 0 0 0 11.2641 -2.8896 4.1069 H 0 0 0 0 0 0 12.4602 -0.4477 2.6738 H 0 0 0 0 0 0 12.3330 -0.6305 4.4048 H 0 0 0 0 0 0 9.4391 1.6317 3.6880 H 0 0 0 0 0 0 10.8770 1.4438 4.6826 H 0 0 0 0 0 0 11.0357 1.7564 2.9542 H 0 0 0 0 0 0 8.4927 -2.0128 0.2122 H 0 0 0 0 0 0 8.7495 -0.3077 -0.0694 H 0 0 0 0 0 0 6.4699 -2.8870 0.5901 H 0 0 0 0 0 0 0.3700 0.7896 0.6269 H 0 0 0 0 0 0 -0.8305 3.7936 -1.3244 H 0 0 0 0 0 0 -3.1841 4.4707 -1.2599 H 0 0 0 0 0 0 -4.8284 3.1862 0.0955 H 0 0 0 0 0 0 -4.1134 1.2256 1.3838 H 0 0 0 0 0 0 -2.8892 0.0989 3.0471 H 0 0 0 0 0 0 -3.2243 -0.9402 1.6402 H 0 0 0 0 0 0 -1.9028 -1.3244 2.7361 H 0 0 0 0 0 0 5.1227 3.2740 0.5104 H 0 0 0 0 0 0 4.8949 3.2411 -1.2339 H 0 0 0 0 0 0 3.6007 3.7810 -0.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 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 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 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 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00645490 > 3_R_6_2_5_4 > -15.4003 > 0.000115352 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00645490-63 $$$$ ZINC00646227 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.4609 -1.1703 10.0366 C 0 0 0 0 0 0 -5.6060 -2.1172 9.1900 C 0 0 0 0 0 0 -5.2052 -1.4498 8.0063 O 0 0 0 0 0 0 -4.4381 -2.0974 7.1082 C 0 0 0 0 0 0 -4.0570 -3.2603 7.2529 O 0 0 0 0 0 0 -4.0983 -1.2614 5.9197 C 0 0 0 0 0 0 -3.2933 -1.8083 4.8958 C 0 0 0 0 0 0 -2.9536 -1.0443 3.7625 C 0 0 0 0 0 0 -3.4056 0.2851 3.6321 C 0 0 0 0 0 0 -4.2214 0.8345 4.6493 C 0 0 0 0 0 0 -4.5602 0.0691 5.7824 C 0 0 0 0 0 0 -3.0332 0.9853 2.4532 N 0 0 0 0 0 0 -3.0441 2.3058 2.2075 C 0 0 0 0 0 0 -3.3682 3.1778 3.0091 O 0 0 0 0 0 0 -2.5664 2.7225 0.8209 C 0 0 0 0 0 0 -1.1374 3.0647 0.8608 N 0 0 0 0 0 0 -0.7867 4.3450 1.3596 C 0 0 0 0 0 0 0.4221 4.8313 1.3944 N 0 0 0 0 0 0 1.3748 3.9675 0.9005 C 0 0 0 0 0 0 1.1873 2.7022 0.4063 C 0 0 0 0 0 0 -0.2125 2.1920 0.3870 C 0 0 0 0 0 0 -0.5050 1.0611 -0.0117 O 0 0 0 0 0 0 2.3940 2.0634 -0.0242 C 0 0 0 0 0 0 3.4863 2.8760 0.1485 C 0 0 0 0 0 0 3.0559 4.4197 0.8381 S 0 0 0 0 0 0 4.8945 2.5273 -0.2042 C 0 0 0 0 0 0 4.9785 1.2809 -1.1117 C 0 0 2 0 0 0 4.6772 1.5858 -2.1154 H 0 0 0 0 0 0 3.9821 0.1921 -0.6538 C 0 0 0 0 0 0 2.5217 0.6888 -0.6236 C 0 0 0 0 0 0 6.4121 0.7370 -1.1947 C 0 0 0 0 0 0 -6.7844 -1.6578 10.9562 H 0 0 0 0 0 0 -5.9005 -0.2763 10.3110 H 0 0 0 0 0 0 -7.3521 -0.8554 9.4932 H 0 0 0 0 0 0 -6.1748 -3.0129 8.9358 H 0 0 0 0 0 0 -4.7265 -2.4348 9.7522 H 0 0 0 0 0 0 -2.9302 -2.8235 4.9776 H 0 0 0 0 0 0 -2.3347 -1.4916 2.9980 H 0 0 0 0 0 0 -4.6062 1.8411 4.5819 H 0 0 0 0 0 0 -5.1817 0.5203 6.5424 H 0 0 0 0 0 0 -2.6431 0.4168 1.7155 H 0 0 0 0 0 0 -3.1495 3.5873 0.4993 H 0 0 0 0 0 0 -2.7969 1.9436 0.0917 H 0 0 0 0 0 0 -1.6377 4.9239 1.7239 H 0 0 0 0 0 0 5.3802 3.3759 -0.6873 H 0 0 0 0 0 0 5.4434 2.3467 0.7208 H 0 0 0 0 0 0 4.2603 -0.1279 0.3515 H 0 0 0 0 0 0 4.0548 -0.6933 -1.2862 H 0 0 0 0 0 0 1.9117 -0.0305 -0.0765 H 0 0 0 0 0 0 2.1285 0.7053 -1.6405 H 0 0 0 0 0 0 6.4736 -0.1079 -1.8812 H 0 0 0 0 0 0 7.1014 1.5019 -1.5538 H 0 0 0 0 0 0 6.7674 0.4002 -0.2203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 31 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00646227 > 27_S_26_29_31_28 > -13.9157 > 7.08407e-05 > 1 > 27_S_26_29_31_28 > 27_S_26_29_31_28 > ZINC00646227-64 $$$$ ZINC00646373 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.8203 -2.0882 -6.9024 C 0 0 0 0 0 0 -4.1327 -1.8672 -5.5710 C 0 0 0 0 0 0 -3.2484 -2.8383 -5.0611 C 0 0 0 0 0 0 -2.6085 -2.6361 -3.8231 C 0 0 0 0 0 0 -2.8434 -1.4530 -3.0819 C 0 0 0 0 0 0 -3.7403 -0.4909 -3.5932 C 0 0 0 0 0 0 -4.3795 -0.6940 -4.8312 C 0 0 0 0 0 0 -2.2514 -1.1821 -1.8189 N 0 0 0 0 0 0 -1.1629 -1.7296 -1.2537 C 0 0 0 0 0 0 -0.4417 -2.5793 -1.7694 O 0 0 0 0 0 0 -0.7975 -1.1956 0.1269 C 0 0 0 0 0 0 0.2139 -0.1349 0.0074 N 0 0 0 0 0 0 1.5581 -0.5378 -0.1835 C 0 0 0 0 0 0 2.5809 0.2669 -0.2309 N 0 0 0 0 0 0 2.2422 1.5941 -0.0904 C 0 0 0 0 0 0 0.9952 2.1393 0.0772 C 0 0 0 0 0 0 -0.1429 1.1685 0.1310 C 0 0 0 0 0 0 -1.3186 1.5176 0.2640 O 0 0 0 0 0 0 0.9909 3.5760 0.1771 C 0 0 0 0 0 0 2.2747 4.0882 0.1154 C 0 0 0 0 0 0 3.4664 2.8234 -0.1094 S 0 0 0 0 0 0 2.7607 5.4737 0.2225 C 0 0 0 0 0 0 2.0307 6.4150 0.5358 O 0 0 0 0 0 0 4.0785 5.6039 -0.0515 O 0 0 0 0 0 0 4.7137 6.8744 -0.0077 C 0 0 0 0 0 0 5.3249 7.0933 1.3840 C 0 0 0 0 0 0 5.7771 6.9020 -1.1121 C 0 0 0 0 0 0 -0.2502 4.4183 0.3404 C 0 0 0 0 0 0 -5.7634 -2.6151 -6.7558 H 0 0 0 0 0 0 -5.0295 -1.1387 -7.3960 H 0 0 0 0 0 0 -4.1947 -2.6821 -7.5693 H 0 0 0 0 0 0 -3.0562 -3.7459 -5.6147 H 0 0 0 0 0 0 -1.9464 -3.4077 -3.4601 H 0 0 0 0 0 0 -3.9430 0.4170 -3.0439 H 0 0 0 0 0 0 -5.0596 0.0555 -5.2095 H 0 0 0 0 0 0 -2.6690 -0.4251 -1.2977 H 0 0 0 0 0 0 -0.4056 -2.0211 0.7238 H 0 0 0 0 0 0 -1.6949 -0.8711 0.6569 H 0 0 0 0 0 0 1.6848 -1.6174 -0.2862 H 0 0 0 0 0 0 3.9942 7.6689 -0.2134 H 0 0 0 0 0 0 5.8357 8.0546 1.4410 H 0 0 0 0 0 0 4.5539 7.0854 2.1550 H 0 0 0 0 0 0 6.0474 6.3137 1.6269 H 0 0 0 0 0 0 5.3238 6.7493 -2.0919 H 0 0 0 0 0 0 6.2963 7.8603 -1.1339 H 0 0 0 0 0 0 6.5220 6.1193 -0.9649 H 0 0 0 0 0 0 -0.4638 4.6040 1.3930 H 0 0 0 0 0 0 -0.1580 5.3847 -0.1538 H 0 0 0 0 0 0 -1.1306 3.9541 -0.0997 H 0 0 0 0 0 0 1 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 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 17 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 28 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 27 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00646373 > -16.4451 > 9.63616e-05 > 1 > ZINC00646373-65 $$$$ ZINC00646432 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.3944 -0.8444 2.9861 C 0 0 0 0 0 0 2.3568 -1.2794 1.9644 C 0 0 0 0 0 0 2.7854 -1.7503 0.7053 C 0 0 0 0 0 0 1.8460 -2.1423 -0.2664 C 0 0 0 0 0 0 0.4701 -2.0671 0.0166 C 0 0 0 0 0 0 0.0337 -1.5993 1.2701 C 0 0 0 0 0 0 0.9718 -1.1954 2.2491 C 0 0 0 0 0 0 0.5698 -0.7503 3.5344 N 0 0 0 0 0 0 -0.5118 -0.0233 3.8607 C 0 0 0 0 0 0 -1.3588 0.3645 3.0580 O 0 0 0 0 0 0 -0.5191 0.3109 5.2788 C 0 0 0 0 0 0 -0.8237 -0.6167 6.2289 C 0 0 0 0 0 0 -0.8929 -0.2544 7.5727 N 0 0 0 0 0 0 -0.7656 1.0642 7.9855 C 0 0 0 0 0 0 -0.9025 1.5419 9.2087 N 0 0 0 0 0 0 -0.6781 2.8702 8.9545 C 0 0 0 0 0 0 -0.4158 3.1902 7.6849 N 0 0 0 0 0 0 -0.4712 1.9856 7.0717 N 0 0 0 0 0 0 -0.2449 1.7743 5.6472 C 0 0 1 0 0 0 -0.9735 2.3907 5.1180 H 0 0 0 0 0 0 1.1666 2.1935 5.2338 C 0 0 0 0 0 0 2.2852 1.8172 6.0077 C 0 0 0 0 0 0 3.5956 2.1534 5.5941 C 0 0 0 0 0 0 3.7714 2.8596 4.3836 C 0 0 0 0 0 0 2.6635 3.2270 3.5851 C 0 0 0 0 0 0 1.3603 2.8991 4.0292 C 0 0 0 0 0 0 2.9213 3.8837 2.3997 O 0 0 0 0 0 0 1.8576 4.0330 1.4709 C 0 0 0 0 0 0 5.0441 3.1537 3.9678 O 0 0 0 0 0 0 5.4243 4.4920 4.2385 C 0 0 0 0 0 0 4.7314 1.8192 6.3022 O 0 0 0 0 0 0 4.5791 1.2085 7.5745 C 0 0 0 0 0 0 -1.1498 -2.0797 5.9613 C 0 0 0 0 0 0 3.3489 -1.4725 3.8755 H 0 0 0 0 0 0 4.4048 -0.9083 2.5814 H 0 0 0 0 0 0 3.2249 0.1916 3.2800 H 0 0 0 0 0 0 3.8394 -1.8089 0.4747 H 0 0 0 0 0 0 2.1811 -2.4996 -1.2295 H 0 0 0 0 0 0 -0.2532 -2.3688 -0.7267 H 0 0 0 0 0 0 -1.0275 -1.5586 1.4692 H 0 0 0 0 0 0 1.2397 -0.8838 4.2738 H 0 0 0 0 0 0 -1.1489 -0.9252 8.2824 H 0 0 0 0 0 0 -0.7078 3.6229 9.7292 H 0 0 0 0 0 0 2.1174 1.2638 6.9183 H 0 0 0 0 0 0 0.4915 3.1604 3.4441 H 0 0 0 0 0 0 1.0900 4.7084 1.8506 H 0 0 0 0 0 0 2.2453 4.4624 0.5473 H 0 0 0 0 0 0 1.4045 3.0718 1.2224 H 0 0 0 0 0 0 6.4572 4.6471 3.9277 H 0 0 0 0 0 0 4.8016 5.2053 3.6975 H 0 0 0 0 0 0 5.3585 4.7102 5.3054 H 0 0 0 0 0 0 5.5618 1.0669 8.0242 H 0 0 0 0 0 0 3.9943 1.8337 8.2507 H 0 0 0 0 0 0 4.1108 0.2270 7.4912 H 0 0 0 0 0 0 -0.2906 -2.5972 5.5331 H 0 0 0 0 0 0 -1.4346 -2.6096 6.8711 H 0 0 0 0 0 0 -1.9811 -2.1637 5.2592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 42 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 43 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 31 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 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00646432 > 19_S_18_11_21_20 > 38.2383 > 9.81301e-05 > 1 > 19_S_18_11_21_20 > 19_S_18_11_21_20 > ZINC00646432-66 $$$$ ZINC00648362 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6341 3.5406 8.9159 C 0 0 0 0 0 0 0.2132 3.3272 8.5232 C 0 0 0 0 0 0 -0.9757 3.4117 9.1918 C 0 0 0 0 0 0 -1.9870 3.0845 8.2456 C 0 0 0 0 0 0 -1.3485 2.8226 7.0651 C 0 0 0 0 0 0 0.0009 2.9685 7.2270 O 0 0 0 0 0 0 -1.8845 2.4345 5.7463 C 0 0 0 0 0 0 -3.0963 2.2993 5.5817 O 0 0 0 0 0 0 -0.9445 2.2581 4.8033 N 0 0 0 0 0 0 -1.0546 1.9117 3.4880 C 0 0 0 0 0 0 -0.0123 1.7417 2.5866 C 0 0 0 0 0 0 -0.4665 1.4206 1.2471 C 0 0 0 0 0 0 -1.8366 1.2950 1.1715 C 0 0 0 0 0 0 -2.5886 1.5936 2.7102 S 0 0 0 0 0 0 -2.7479 0.9168 0.0626 C 0 0 0 0 0 0 -2.3619 0.1398 -0.8086 O 0 0 0 0 0 0 -3.9484 1.5199 0.0647 N 0 0 0 0 0 0 -5.0592 1.3883 -0.8093 C 0 0 0 0 0 0 -5.0574 0.6175 -1.9968 C 0 0 0 0 0 0 -6.2114 0.5516 -2.7988 C 0 0 0 0 0 0 -7.3703 1.2538 -2.4234 C 0 0 0 0 0 0 -7.3771 2.0241 -1.2455 C 0 0 0 0 0 0 -6.2210 2.0980 -0.4289 C 0 0 0 0 0 0 -6.1489 2.8332 0.7385 O 0 0 0 0 0 0 -7.3196 3.4995 1.1875 C 0 0 0 0 0 0 0.4195 1.2477 0.0353 C 0 0 0 0 0 0 1.3971 1.8903 3.0053 C 0 0 0 0 0 0 1.7611 2.4782 4.0280 O 0 0 0 0 0 0 2.2786 1.2830 2.1930 O 0 0 0 0 0 0 3.6626 1.3284 2.4960 C 0 0 0 0 0 0 2.1031 4.2878 8.2757 H 0 0 0 0 0 0 1.7069 3.8850 9.9474 H 0 0 0 0 0 0 2.2017 2.6143 8.8270 H 0 0 0 0 0 0 -1.1042 3.6760 10.2316 H 0 0 0 0 0 0 -3.0562 3.0418 8.3960 H 0 0 0 0 0 0 -0.0047 2.4355 5.1390 H 0 0 0 0 0 0 -4.1252 2.1393 0.8422 H 0 0 0 0 0 0 -4.1855 0.0683 -2.3164 H 0 0 0 0 0 0 -6.2037 -0.0395 -3.7031 H 0 0 0 0 0 0 -8.2556 1.2022 -3.0406 H 0 0 0 0 0 0 -8.2836 2.5507 -0.9912 H 0 0 0 0 0 0 -7.6430 4.2601 0.4756 H 0 0 0 0 0 0 -8.1357 2.7975 1.3641 H 0 0 0 0 0 0 -7.1076 4.0014 2.1315 H 0 0 0 0 0 0 0.8864 0.2627 0.0259 H 0 0 0 0 0 0 1.2085 1.9982 -0.0002 H 0 0 0 0 0 0 -0.1265 1.3538 -0.9016 H 0 0 0 0 0 0 3.8645 0.8632 3.4617 H 0 0 0 0 0 0 4.2272 0.7909 1.7343 H 0 0 0 0 0 0 4.0212 2.3582 2.5234 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 26 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 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 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 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00648362 > 17.2611 > 6.07282e-05 > 1 > ZINC00648362-67 $$$$ ZINC00652462 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0895 -1.9592 -11.3525 C 0 0 0 0 0 0 2.9738 -1.5451 -10.4151 C 0 0 0 0 0 0 2.0634 -2.5095 -9.9314 C 0 0 0 0 0 0 1.0221 -2.1234 -9.0638 C 0 0 0 0 0 0 0.8925 -0.7730 -8.6879 C 0 0 0 0 0 0 1.7983 0.1944 -9.1635 C 0 0 0 0 0 0 2.8392 -0.1932 -10.0312 C 0 0 0 0 0 0 -0.4140 -0.2997 -7.5576 S 0 0 0 0 0 0 -1.7122 -0.6400 -8.1530 O 0 0 0 0 0 0 -0.1412 1.0525 -7.0498 O 0 0 0 0 0 0 -0.1914 -1.3730 -6.2420 N 0 0 1 0 0 0 0.9545 -1.1432 -5.3622 C 0 0 0 0 0 0 1.1333 -2.3102 -4.3749 C 0 0 0 0 0 0 2.4402 -2.1545 -3.5800 C 0 0 0 0 0 0 2.6367 -3.2963 -2.5672 C 0 0 0 0 0 0 1.4671 -3.4358 -1.6808 N 0 0 0 0 0 0 0.1696 -3.5586 -2.3701 C 0 0 0 0 0 0 -0.0403 -2.4193 -3.3837 C 0 0 0 0 0 0 1.5291 -2.8087 -0.0620 S 0 0 0 0 0 0 2.8876 -3.0494 0.4465 O 0 0 0 0 0 0 0.3560 -3.3328 0.6528 O 0 0 0 0 0 0 1.3125 -1.0445 -0.2919 C 0 0 0 0 0 0 0.0164 -0.4937 -0.2857 C 0 0 0 0 0 0 -0.1551 0.8896 -0.4921 C 0 0 0 0 0 0 0.9691 1.7184 -0.6959 C 0 0 0 0 0 0 2.2667 1.1629 -0.6812 C 0 0 0 0 0 0 2.4395 -0.2204 -0.4754 C 0 0 0 0 0 0 0.7826 3.2055 -0.9163 C 0 0 0 0 0 0 3.7550 -1.8918 -12.3881 H 0 0 0 0 0 0 4.9612 -1.3154 -11.2309 H 0 0 0 0 0 0 4.4016 -2.9860 -11.1589 H 0 0 0 0 0 0 2.1576 -3.5456 -10.2240 H 0 0 0 0 0 0 0.3181 -2.8493 -8.6834 H 0 0 0 0 0 0 1.6881 1.2259 -8.8615 H 0 0 0 0 0 0 3.5305 0.5512 -10.4004 H 0 0 0 0 0 0 -1.0691 -1.4216 -5.7286 H 0 0 0 0 0 0 0.8195 -0.1976 -4.8331 H 0 0 0 0 0 0 1.8500 -1.0323 -5.9757 H 0 0 0 0 0 0 1.1958 -3.2393 -4.9445 H 0 0 0 0 0 0 2.4450 -1.1952 -3.0634 H 0 0 0 0 0 0 3.2904 -2.1325 -4.2629 H 0 0 0 0 0 0 3.5402 -3.1350 -1.9777 H 0 0 0 0 0 0 2.7843 -4.2394 -3.0945 H 0 0 0 0 0 0 0.1412 -4.5209 -2.8827 H 0 0 0 0 0 0 -0.6434 -3.5798 -1.6431 H 0 0 0 0 0 0 -0.1688 -1.4729 -2.8596 H 0 0 0 0 0 0 -0.9728 -2.5959 -3.9203 H 0 0 0 0 0 0 -0.8359 -1.1386 -0.1282 H 0 0 0 0 0 0 -1.1507 1.3104 -0.4902 H 0 0 0 0 0 0 3.1328 1.7936 -0.8240 H 0 0 0 0 0 0 3.4273 -0.6579 -0.4616 H 0 0 0 0 0 0 0.7576 3.7278 0.0405 H 0 0 0 0 0 0 1.5975 3.6188 -1.5116 H 0 0 0 0 0 0 -0.1513 3.4072 -1.4420 H 0 0 0 0 0 0 1 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 12 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 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00652462 > -12.7502 > 6.91813e-05 > 1 > 11_R_8_12_36 > 11_R_8_12_36 > ZINC00652462-68 $$$$ ZINC00653323 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.3294 7.8331 1.0816 C 0 0 0 0 0 0 9.2923 7.0305 1.8718 C 0 0 0 0 0 0 8.4958 6.2845 0.9690 O 0 0 0 0 0 0 7.5097 5.5003 1.4483 C 0 0 0 0 0 0 7.2560 5.3860 2.6486 O 0 0 0 0 0 0 6.7651 4.7908 0.3953 C 0 0 0 0 0 0 5.6804 3.9462 0.4567 C 0 0 0 0 0 0 5.2495 3.4488 -0.8063 C 0 0 0 0 0 0 6.0089 3.9180 -1.8543 C 0 0 0 0 0 0 7.2686 4.9836 -1.2729 S 0 0 0 0 0 0 5.8768 3.6370 -3.3170 C 0 0 0 0 0 0 4.0812 2.5201 -0.8709 C 0 0 0 0 0 0 3.6954 2.0385 -1.9404 O 0 0 0 0 0 0 3.4779 2.2591 0.3218 N 0 0 0 0 0 0 3.9996 2.7857 1.5429 C 0 0 0 0 0 0 5.0268 3.5746 1.6376 N 0 0 0 0 0 0 3.3161 2.3397 2.8311 C 0 0 0 0 0 0 2.3006 1.3577 0.3245 C 0 0 0 0 0 0 0.9749 2.1277 0.3563 C 0 0 0 0 0 0 0.9605 3.3059 0.7064 O 0 0 0 0 0 0 -0.1149 1.4206 0.0115 N 0 0 0 0 0 0 -1.4749 1.8315 -0.0544 C 0 0 0 0 0 0 -2.4537 0.8151 -0.0926 C 0 0 0 0 0 0 -3.8216 1.1390 -0.1745 C 0 0 0 0 0 0 -4.2278 2.4868 -0.2263 C 0 0 0 0 0 0 -3.2566 3.5070 -0.2031 C 0 0 0 0 0 0 -1.8885 3.1841 -0.1210 C 0 0 0 0 0 0 -5.6983 2.8381 -0.3174 C 0 0 0 0 0 0 10.9772 7.1735 0.5039 H 0 0 0 0 0 0 9.8456 8.5213 0.3882 H 0 0 0 0 0 0 10.9588 8.4191 1.7513 H 0 0 0 0 0 0 8.6603 7.7018 2.4552 H 0 0 0 0 0 0 9.7895 6.3564 2.5709 H 0 0 0 0 0 0 6.6288 4.1753 -3.8943 H 0 0 0 0 0 0 5.9971 2.5726 -3.5199 H 0 0 0 0 0 0 4.8950 3.9395 -3.6824 H 0 0 0 0 0 0 3.4653 1.2745 3.0036 H 0 0 0 0 0 0 3.7478 2.8662 3.6833 H 0 0 0 0 0 0 2.2524 2.5700 2.8300 H 0 0 0 0 0 0 2.3261 0.6682 1.1664 H 0 0 0 0 0 0 2.2936 0.6960 -0.5432 H 0 0 0 0 0 0 0.0499 0.4520 -0.2083 H 0 0 0 0 0 0 -2.1673 -0.2254 -0.0541 H 0 0 0 0 0 0 -4.5571 0.3479 -0.1987 H 0 0 0 0 0 0 -3.5534 4.5448 -0.2519 H 0 0 0 0 0 0 -1.1757 3.9949 -0.1202 H 0 0 0 0 0 0 -6.0017 2.9185 -1.3615 H 0 0 0 0 0 0 -6.3127 2.0756 0.1621 H 0 0 0 0 0 0 -5.9015 3.7902 0.1738 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 16 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 11 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 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 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00653323 > -10.2936 > 7.75369e-05 > 1 > ZINC00653323-69 $$$$ ZINC00654064 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.3375 1.4169 0.3185 C 0 0 0 0 0 0 -2.9012 0.8635 0.3456 C 0 0 1 0 0 0 -2.9302 -0.1669 -0.0121 H 0 0 0 0 0 0 -2.0530 1.6910 -0.6462 C 0 0 0 0 0 0 -0.5840 1.2777 -0.6541 C 0 0 0 0 0 0 -0.0388 1.4432 0.7595 C 0 0 0 0 0 0 -0.8320 0.5816 1.7494 C 0 0 0 0 0 0 -2.2911 0.8512 1.7147 N 0 0 2 0 0 0 -3.1819 0.2390 3.0948 S 0 0 0 0 0 0 -2.2901 0.3080 4.2619 O 0 0 0 0 0 0 -4.4983 0.8915 3.1438 O 0 0 0 0 0 0 -3.4171 -1.4910 2.6821 C 0 0 0 0 0 0 -4.6532 -1.9315 2.1708 C 0 0 0 0 0 0 -4.8315 -3.2908 1.8405 C 0 0 0 0 0 0 -3.7704 -4.2137 2.0126 C 0 0 0 0 0 0 -2.5434 -3.7616 2.5506 C 0 0 0 0 0 0 -2.3647 -2.4036 2.8840 C 0 0 0 0 0 0 -3.9446 -5.6705 1.6830 C 0 0 0 0 0 0 -3.3308 -6.5261 2.3165 O 0 0 0 0 0 0 -4.7239 -5.9124 0.6151 N 0 0 0 0 0 0 -5.1176 -7.1540 0.0461 C 0 0 0 0 0 0 -5.6528 -7.1274 -1.2587 C 0 0 0 0 0 0 -6.0820 -8.3147 -1.8835 C 0 0 0 0 0 0 -5.9912 -9.5558 -1.2099 C 0 0 0 0 0 0 -5.4651 -9.5780 0.1009 C 0 0 0 0 0 0 -5.0351 -8.3918 0.7268 C 0 0 0 0 0 0 -6.4356 -10.8335 -1.8406 C 0 0 0 0 0 0 -6.3753 -11.9278 -1.2779 O 0 0 0 0 0 0 -6.9104 -10.6678 -3.0887 O 0 0 0 0 0 0 -7.3678 -11.7983 -3.8100 C 0 0 0 0 0 0 -4.6773 1.5848 -0.7037 H 0 0 0 0 0 0 -5.0531 0.7271 0.7614 H 0 0 0 0 0 0 -4.4077 2.3687 0.8468 H 0 0 0 0 0 0 -2.1263 2.7503 -0.3932 H 0 0 0 0 0 0 -2.4577 1.5925 -1.6544 H 0 0 0 0 0 0 -0.4802 0.2439 -0.9855 H 0 0 0 0 0 0 -0.0200 1.8969 -1.3524 H 0 0 0 0 0 0 1.0155 1.1658 0.7892 H 0 0 0 0 0 0 -0.0902 2.4906 1.0613 H 0 0 0 0 0 0 -0.6608 -0.4750 1.5437 H 0 0 0 0 0 0 -0.4440 0.7712 2.7507 H 0 0 0 0 0 0 -5.4617 -1.2253 2.0492 H 0 0 0 0 0 0 -5.7950 -3.6161 1.4747 H 0 0 0 0 0 0 -1.7365 -4.4635 2.7143 H 0 0 0 0 0 0 -1.4311 -2.0564 3.3025 H 0 0 0 0 0 0 -5.0424 -5.0869 0.1370 H 0 0 0 0 0 0 -5.7349 -6.1960 -1.7997 H 0 0 0 0 0 0 -6.4816 -8.2593 -2.8859 H 0 0 0 0 0 0 -5.3895 -10.5130 0.6389 H 0 0 0 0 0 0 -4.6513 -8.4597 1.7341 H 0 0 0 0 0 0 -7.7169 -11.4940 -4.7965 H 0 0 0 0 0 0 -6.5657 -12.5259 -3.9411 H 0 0 0 0 0 0 -8.1950 -12.2826 -3.2894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 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 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00654064 > 2_S_8_4_1_3 > 14.9017 > 7.53254e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC00654064-70 $$$$ ZINC00654537 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.8163 -0.1990 -10.7063 C 0 0 0 0 0 0 1.6425 0.1394 -9.2402 C 0 0 0 0 0 0 2.7702 0.3731 -8.4289 C 0 0 0 0 0 0 2.6125 0.6856 -7.0648 C 0 0 0 0 0 0 1.3189 0.7698 -6.4947 C 0 0 0 0 0 0 0.1950 0.5273 -7.3134 C 0 0 0 0 0 0 0.3535 0.2150 -8.6772 C 0 0 0 0 0 0 1.0674 1.0719 -5.1284 N 0 0 0 0 0 0 1.8996 1.4618 -4.1477 C 0 0 0 0 0 0 3.1096 1.6373 -4.2738 O 0 0 0 0 0 0 1.2492 1.7002 -2.7828 C 0 0 0 0 0 0 -0.1605 1.4914 -2.8753 O 0 0 0 0 0 0 -0.9108 1.6172 -1.7273 C 0 0 0 0 0 0 -2.2899 1.3502 -1.8340 C 0 0 0 0 0 0 -3.1328 1.4476 -0.7105 C 0 0 0 0 0 0 -2.6055 1.8061 0.5451 C 0 0 0 0 0 0 -1.2292 2.0952 0.6552 C 0 0 0 0 0 0 -0.3852 1.9977 -0.4678 C 0 0 0 0 0 0 -3.4997 1.9167 1.7035 C 0 0 0 0 0 0 -3.3624 1.3850 2.9421 C 0 0 0 0 0 0 -2.4228 0.4354 3.5165 C 0 0 0 0 0 0 -2.6721 0.3788 4.8376 C 0 0 0 0 0 0 -3.7474 1.2168 5.1390 N 0 0 0 0 0 0 -4.2277 1.8076 4.0273 C 0 0 0 0 0 0 -5.1907 2.5742 3.9773 O 0 0 0 0 0 0 -4.2885 1.4056 6.4842 C 0 0 0 0 0 0 -2.0570 -0.5089 5.9185 C 0 0 0 0 0 0 -1.4771 -0.4423 2.7784 C 0 0 0 0 0 0 -1.6489 -0.8171 1.6196 O 0 0 0 0 0 0 -0.4335 -0.8351 3.5275 O 0 0 0 0 0 0 0.5376 -1.6997 2.9643 C 0 0 0 0 0 0 2.7087 0.2783 -11.1122 H 0 0 0 0 0 0 1.9148 -1.2772 -10.8341 H 0 0 0 0 0 0 0.9597 0.1402 -11.2894 H 0 0 0 0 0 0 3.7649 0.3130 -8.8462 H 0 0 0 0 0 0 3.5035 0.8516 -6.4794 H 0 0 0 0 0 0 -0.8028 0.5806 -6.9031 H 0 0 0 0 0 0 -0.5191 0.0334 -9.2877 H 0 0 0 0 0 0 0.1076 1.0111 -4.8199 H 0 0 0 0 0 0 1.4670 2.7219 -2.4682 H 0 0 0 0 0 0 1.6956 1.0118 -2.0636 H 0 0 0 0 0 0 -2.7071 1.0624 -2.7874 H 0 0 0 0 0 0 -4.1864 1.2328 -0.8136 H 0 0 0 0 0 0 -0.8135 2.3899 1.6073 H 0 0 0 0 0 0 0.6615 2.2209 -0.3325 H 0 0 0 0 0 0 -4.3023 2.6281 1.5582 H 0 0 0 0 0 0 -5.0351 2.2008 6.5158 H 0 0 0 0 0 0 -4.7671 0.4903 6.8325 H 0 0 0 0 0 0 -3.4961 1.6767 7.1819 H 0 0 0 0 0 0 -1.0277 -0.2039 6.1095 H 0 0 0 0 0 0 -2.5898 -0.4850 6.8673 H 0 0 0 0 0 0 -2.0445 -1.5478 5.5875 H 0 0 0 0 0 0 1.0066 -1.2413 2.0926 H 0 0 0 0 0 0 0.0858 -2.6445 2.6593 H 0 0 0 0 0 0 1.3150 -1.9141 3.6973 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 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 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00654537 > 35.0786 > 0.000123387 > 1 > ZINC00654537-71 $$$$ ZINC00658402 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.4686 -2.5254 7.1950 C 0 0 0 0 0 0 -0.3481 -1.6914 5.9089 C 0 0 0 0 0 0 -0.4721 -2.4985 4.5960 C 0 0 1 0 0 0 -0.2891 -1.5461 3.3806 C 0 0 0 0 0 0 0.2640 -2.2494 2.1760 C 0 0 0 0 0 0 0.7457 -3.5278 2.2762 C 0 0 0 0 0 0 1.3560 -4.1275 0.7535 S 0 0 0 0 0 0 0.9610 -2.6186 -0.0177 C 0 0 0 0 0 0 0.3926 -1.7303 0.8484 C 0 0 0 0 0 0 0.0179 -0.3877 0.3212 C 0 0 0 0 0 0 -0.4511 0.4999 1.0365 O 0 0 0 0 0 0 0.2908 -0.1865 -0.9948 N 0 0 0 0 0 0 0.8913 -1.2080 -1.8152 N 0 0 0 0 0 0 1.1992 -2.3324 -1.3486 N 0 0 0 0 0 0 -0.0830 1.0527 -1.6785 C 0 0 0 0 0 0 1.0881 2.0339 -1.6821 C 0 0 0 0 0 0 1.6442 2.3122 -2.7417 O 0 0 0 0 0 0 1.4357 2.5192 -0.4770 N 0 0 0 0 0 0 2.5226 3.3666 -0.1228 C 0 0 0 0 0 0 3.0645 4.3040 -1.0352 C 0 0 0 0 0 0 4.1207 5.1497 -0.6523 C 0 0 0 0 0 0 4.6446 5.0779 0.6497 C 0 0 0 0 0 0 4.1111 4.1602 1.5756 C 0 0 0 0 0 0 3.0450 3.2998 1.1981 C 0 0 0 0 0 0 2.5373 2.3872 2.1572 C 0 0 0 0 0 0 3.0760 2.3349 3.4570 C 0 0 0 0 0 0 4.1294 3.1930 3.8193 C 0 0 0 0 0 0 4.6458 4.1037 2.8797 C 0 0 0 0 0 0 0.7425 -4.3409 3.5274 C 0 0 0 0 0 0 0.6088 -3.4419 4.6329 O 0 0 0 0 0 0 -1.8344 -3.2229 4.5239 C 0 0 0 0 0 0 -1.4606 -2.9625 7.3041 H 0 0 0 0 0 0 0.2605 -3.3361 7.2098 H 0 0 0 0 0 0 -0.2884 -1.9059 8.0735 H 0 0 0 0 0 0 0.6185 -1.1858 5.9255 H 0 0 0 0 0 0 -1.0997 -0.9011 5.9265 H 0 0 0 0 0 0 0.4040 -0.7465 3.6445 H 0 0 0 0 0 0 -1.2312 -1.0488 3.1470 H 0 0 0 0 0 0 -0.3607 0.8296 -2.7096 H 0 0 0 0 0 0 -0.9582 1.5242 -1.2282 H 0 0 0 0 0 0 0.9051 2.1512 0.3007 H 0 0 0 0 0 0 2.6768 4.3966 -2.0388 H 0 0 0 0 0 0 4.5268 5.8569 -1.3607 H 0 0 0 0 0 0 5.4560 5.7324 0.9336 H 0 0 0 0 0 0 1.7346 1.7074 1.9205 H 0 0 0 0 0 0 2.6809 1.6322 4.1767 H 0 0 0 0 0 0 4.5432 3.1518 4.8165 H 0 0 0 0 0 0 5.4566 4.7583 3.1652 H 0 0 0 0 0 0 1.6763 -4.8942 3.6286 H 0 0 0 0 0 0 -0.0670 -5.0709 3.5147 H 0 0 0 0 0 0 -1.9920 -3.6918 3.5527 H 0 0 0 0 0 0 -1.9142 -4.0056 5.2778 H 0 0 0 0 0 0 -2.6586 -2.5262 4.6785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 28 1 0 0 0 23 24 1 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 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00658402 > 3_S_30_4_2_31 > 9.36962 > 0.000121819 > 1 > 3_S_30_4_2_31 > 3_S_30_4_2_31 > ZINC00658402-72 $$$$ ZINC00659363 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9926 -10.9198 2.7629 C 0 0 0 0 0 0 0.0338 -10.6178 1.6646 C 0 0 0 0 0 0 1.0597 -9.5562 2.0895 C 0 0 0 0 0 0 2.0247 -9.2951 1.0370 N 0 0 0 0 0 0 3.1803 -10.0345 0.7588 C 0 0 0 0 0 0 3.6916 -11.1864 1.3929 C 0 0 0 0 0 0 4.8915 -11.7669 0.9427 C 0 0 0 0 0 0 5.5847 -11.1978 -0.1412 C 0 0 0 0 0 0 5.0771 -10.0491 -0.7779 C 0 0 0 0 0 0 3.8717 -9.4492 -0.3460 C 0 0 0 0 0 0 3.0996 -8.3101 -0.7578 C 0 0 0 0 0 0 1.9763 -8.2531 0.1111 C 0 0 0 0 0 0 1.0082 -7.2913 0.0355 N 0 0 0 0 0 0 1.2795 -6.4373 -0.9520 C 0 0 0 0 0 0 2.3208 -6.4223 -1.8021 N 0 0 0 0 0 0 3.2527 -7.3876 -1.7194 N 0 0 0 0 0 0 0.2564 -4.9937 -0.9988 S 0 0 0 0 0 0 1.5078 -3.7134 -0.6415 C 0 0 1 0 0 0 2.2244 -3.7194 -1.4640 H 0 0 0 0 0 0 0.8615 -2.3107 -0.5935 C 0 0 0 0 0 0 0.3476 -1.8213 -1.9570 C 0 0 0 0 0 0 2.2826 -4.0292 0.6525 C 0 0 0 0 0 0 1.8602 -3.6130 1.7305 O 0 0 0 0 0 0 3.4051 -4.7528 0.5110 N 0 0 0 0 0 0 4.2125 -5.3368 1.5067 C 0 0 0 0 0 0 4.1253 -5.1265 2.9106 C 0 0 0 0 0 0 5.1067 -5.9371 3.4054 C 0 0 0 0 0 0 5.7392 -6.5840 2.3906 O 0 0 0 0 0 0 5.1611 -6.1908 1.1786 N 0 0 0 0 0 0 5.5865 -6.2304 4.7837 C 0 0 0 0 0 0 -1.5554 -10.0254 3.0329 H 0 0 0 0 0 0 -1.7080 -11.6723 2.4297 H 0 0 0 0 0 0 -0.5092 -11.2976 3.6643 H 0 0 0 0 0 0 -0.4876 -10.2777 0.7684 H 0 0 0 0 0 0 0.5492 -11.5388 1.3891 H 0 0 0 0 0 0 1.5982 -9.8729 2.9829 H 0 0 0 0 0 0 0.5575 -8.6218 2.3450 H 0 0 0 0 0 0 3.1660 -11.6283 2.2265 H 0 0 0 0 0 0 5.2825 -12.6482 1.4306 H 0 0 0 0 0 0 6.5085 -11.6403 -0.4851 H 0 0 0 0 0 0 5.6146 -9.6127 -1.6073 H 0 0 0 0 0 0 0.0402 -2.3113 0.1251 H 0 0 0 0 0 0 1.5862 -1.5873 -0.2158 H 0 0 0 0 0 0 -0.0733 -0.8190 -1.8740 H 0 0 0 0 0 0 1.1501 -1.7836 -2.6940 H 0 0 0 0 0 0 -0.4351 -2.4726 -2.3471 H 0 0 0 0 0 0 3.6428 -5.0393 -0.4289 H 0 0 0 0 0 0 3.4491 -4.4906 3.4626 H 0 0 0 0 0 0 5.5247 -7.2982 4.9925 H 0 0 0 0 0 0 6.6251 -5.9218 4.9020 H 0 0 0 0 0 0 4.9880 -5.7031 5.5262 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 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00659363 > 18_S_17_22_20_19 > -17.601 > 5.72152e-05 > 1 > 18_S_17_22_20_19 > 18_S_17_22_20_19 > ZINC00659363-73 $$$$ ZINC00660113 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.0443 -9.2364 -1.1150 C 0 0 0 0 0 0 1.7720 -8.3831 -2.2173 O 0 0 0 0 0 0 1.7502 -7.0232 -1.9971 C 0 0 0 0 0 0 1.9820 -6.4162 -0.7406 C 0 0 0 0 0 0 1.9401 -5.0165 -0.6077 C 0 0 0 0 0 0 1.6656 -4.1997 -1.7295 C 0 0 0 0 0 0 1.4323 -4.7921 -2.9898 C 0 0 0 0 0 0 1.4776 -6.2033 -3.1090 C 0 0 0 0 0 0 1.1700 -3.9370 -4.0437 O 0 0 0 0 0 0 0.9313 -4.5054 -5.3239 C 0 0 0 0 0 0 1.6018 -2.7814 -1.6969 N 0 0 0 0 0 0 1.7708 -1.9203 -0.6811 C 0 0 0 0 0 0 2.0282 -2.2421 0.4767 O 0 0 0 0 0 0 1.6242 -0.4347 -1.0296 C 0 0 0 0 0 0 0.4813 0.2050 -0.2223 C 0 0 0 0 0 0 0.3454 1.7061 -0.5317 C 0 0 0 0 0 0 1.6256 2.4152 -0.3430 N 0 0 0 0 0 0 2.7856 1.8275 -1.0405 C 0 0 0 0 0 0 2.9278 0.3267 -0.7324 C 0 0 0 0 0 0 1.8761 3.3698 1.0861 S 0 0 0 0 0 0 3.0989 4.1586 0.8736 O 0 0 0 0 0 0 0.6011 4.0343 1.3944 O 0 0 0 0 0 0 2.2016 2.1462 2.3550 C 0 0 0 0 0 0 1.1324 1.6130 3.1015 C 0 0 0 0 0 0 1.3877 0.6395 4.0883 C 0 0 0 0 0 0 2.7094 0.2112 4.3288 C 0 0 0 0 0 0 3.7783 0.7584 3.5898 C 0 0 0 0 0 0 3.5251 1.7320 2.6026 C 0 0 0 0 0 0 1.2916 -9.1297 -0.3326 H 0 0 0 0 0 0 2.0261 -10.2735 -1.4497 H 0 0 0 0 0 0 3.0325 -9.0431 -0.6956 H 0 0 0 0 0 0 2.1950 -7.0002 0.1414 H 0 0 0 0 0 0 2.1231 -4.5986 0.3697 H 0 0 0 0 0 0 1.3050 -6.6938 -4.0540 H 0 0 0 0 0 0 0.7418 -3.7081 -6.0425 H 0 0 0 0 0 0 1.7959 -5.0685 -5.6780 H 0 0 0 0 0 0 0.0550 -5.1551 -5.3151 H 0 0 0 0 0 0 1.3938 -2.3781 -2.5982 H 0 0 0 0 0 0 1.3977 -0.3353 -2.0921 H 0 0 0 0 0 0 0.6526 0.0607 0.8449 H 0 0 0 0 0 0 -0.4607 -0.2986 -0.4439 H 0 0 0 0 0 0 0.0226 1.8461 -1.5637 H 0 0 0 0 0 0 -0.4300 2.1549 0.0905 H 0 0 0 0 0 0 3.6982 2.3603 -0.7703 H 0 0 0 0 0 0 2.6552 1.9770 -2.1127 H 0 0 0 0 0 0 3.2107 0.1880 0.3115 H 0 0 0 0 0 0 3.7465 -0.0893 -1.3211 H 0 0 0 0 0 0 0.1250 1.9503 2.9056 H 0 0 0 0 0 0 0.5711 0.2206 4.6585 H 0 0 0 0 0 0 2.9039 -0.5381 5.0831 H 0 0 0 0 0 0 4.7903 0.4305 3.7788 H 0 0 0 0 0 0 4.3338 2.1597 2.0280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00660113 > -7.26644 > 0.000127731 > 1 > ZINC00660113-74 $$$$ ZINC00660147 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2412 -12.3156 -8.2806 C 0 0 0 0 0 0 -0.4546 -12.6914 -7.0219 C 0 0 0 0 0 0 -0.4661 -11.5973 -6.1219 O 0 0 0 0 0 0 0.1707 -11.7048 -4.9400 C 0 0 0 0 0 0 0.7746 -12.7180 -4.5828 O 0 0 0 0 0 0 0.0690 -10.4709 -4.1071 C 0 0 0 0 0 0 0.6920 -10.4372 -2.8399 C 0 0 0 0 0 0 0.6151 -9.2868 -2.0310 C 0 0 0 0 0 0 -0.0799 -8.1422 -2.4740 C 0 0 0 0 0 0 -0.7152 -8.1751 -3.7382 C 0 0 0 0 0 0 -0.6376 -9.3264 -4.5463 C 0 0 0 0 0 0 -0.1258 -7.0276 -1.5921 N 0 0 0 0 0 0 -0.4408 -5.7462 -1.8493 C 0 0 0 0 0 0 -0.7373 -5.3073 -2.9581 O 0 0 0 0 0 0 -0.3959 -4.7881 -0.6501 C 0 0 0 0 0 0 -1.7910 -4.2006 -0.3645 C 0 0 0 0 0 0 -1.7443 -3.1655 0.7739 C 0 0 0 0 0 0 -0.7715 -2.1018 0.4743 N 0 0 0 0 0 0 0.5934 -2.6141 0.2506 C 0 0 0 0 0 0 0.6077 -3.6442 -0.8940 C 0 0 0 0 0 0 -1.1626 -0.8112 0.3084 C 0 0 0 0 0 0 -2.3424 -0.4595 0.3314 O 0 0 0 0 0 0 -0.0976 0.2363 0.1155 C 0 0 0 0 0 0 0.7844 0.5247 1.1824 C 0 0 0 0 0 0 1.7845 1.5051 1.0428 C 0 0 0 0 0 0 1.9061 2.2136 -0.1657 C 0 0 0 0 0 0 1.0264 1.9445 -1.2306 C 0 0 0 0 0 0 0.0204 0.9625 -1.1004 C 0 0 0 0 0 0 -0.9072 0.7034 -2.2785 C 0 0 0 0 0 0 -1.2494 -13.1403 -8.9933 H 0 0 0 0 0 0 -2.2759 -12.0725 -8.0380 H 0 0 0 0 0 0 -0.7991 -11.4503 -8.7751 H 0 0 0 0 0 0 0.5739 -12.9460 -7.2824 H 0 0 0 0 0 0 -0.8997 -13.5669 -6.5467 H 0 0 0 0 0 0 1.2354 -11.3008 -2.4821 H 0 0 0 0 0 0 1.1038 -9.2949 -1.0677 H 0 0 0 0 0 0 -1.2763 -7.3312 -4.1107 H 0 0 0 0 0 0 -1.1315 -9.3155 -5.5073 H 0 0 0 0 0 0 0.1563 -7.2159 -0.6448 H 0 0 0 0 0 0 -0.0726 -5.3405 0.2333 H 0 0 0 0 0 0 -2.4898 -4.9985 -0.1097 H 0 0 0 0 0 0 -2.1884 -3.7254 -1.2640 H 0 0 0 0 0 0 -1.4508 -3.6487 1.7063 H 0 0 0 0 0 0 -2.7497 -2.7787 0.9505 H 0 0 0 0 0 0 1.3200 -1.8380 0.0138 H 0 0 0 0 0 0 0.9446 -3.0753 1.1743 H 0 0 0 0 0 0 1.6137 -4.0484 -1.0148 H 0 0 0 0 0 0 0.3724 -3.1361 -1.8317 H 0 0 0 0 0 0 0.6902 -0.0084 2.1177 H 0 0 0 0 0 0 2.4538 1.7179 1.8639 H 0 0 0 0 0 0 2.6705 2.9692 -0.2752 H 0 0 0 0 0 0 1.1281 2.5016 -2.1510 H 0 0 0 0 0 0 -1.9349 0.9587 -2.0168 H 0 0 0 0 0 0 -0.6274 1.2993 -3.1474 H 0 0 0 0 0 0 -0.8762 -0.3465 -2.5718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00660147 > 40.8251 > 0.000108093 > 1 > ZINC00660147-75 $$$$ ZINC00662162 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.4352 7.8221 4.4225 C 0 0 0 0 0 0 -7.0524 7.2579 3.0515 C 0 0 0 0 0 0 -5.7468 6.7119 3.1208 O 0 0 0 0 0 0 -5.2029 6.1547 2.0217 C 0 0 0 0 0 0 -5.7819 6.0890 0.9357 O 0 0 0 0 0 0 -3.8280 5.6245 2.2557 C 0 0 0 0 0 0 -3.1957 5.7135 3.5190 C 0 0 0 0 0 0 -1.8968 5.2028 3.7058 C 0 0 0 0 0 0 -1.2153 4.5924 2.6362 C 0 0 0 0 0 0 -1.8304 4.4990 1.3683 C 0 0 0 0 0 0 -3.1302 5.0184 1.1864 C 0 0 0 0 0 0 -1.0823 3.8935 0.1862 C 0 0 2 0 0 0 -0.9538 4.6998 -0.5369 H 0 0 0 0 0 0 -1.8011 2.7859 -0.5426 C 0 0 0 0 0 0 -0.9781 1.8006 -0.8967 C 0 0 0 0 0 0 0.4351 2.0432 -0.4362 C 0 0 0 0 0 0 0.3161 3.2811 0.4988 C 0 0 2 0 0 0 1.0587 4.0253 0.2068 H 0 0 0 0 0 0 0.5609 3.0088 2.0135 C 0 0 1 0 0 0 1.6367 3.0954 2.1599 H 0 0 0 0 0 0 0.0079 4.0757 2.8333 N 0 0 0 0 0 0 0.1666 1.6064 2.4993 C 0 0 0 0 0 0 -1.1923 1.2877 2.7211 C 0 0 0 0 0 0 -1.5732 0.0073 3.1617 C 0 0 0 0 0 0 -0.5958 -0.9836 3.3963 C 0 0 0 0 0 0 0.7584 -0.6775 3.1619 C 0 0 0 0 0 0 1.1513 0.6108 2.7320 C 0 0 0 0 0 0 2.4775 0.8689 2.4726 O 0 0 0 0 0 0 3.3732 0.9079 3.4811 C 0 0 0 0 0 0 3.1399 0.7282 4.6754 O 0 0 0 0 0 0 4.7792 1.2150 2.9909 C 0 0 0 0 0 0 -0.9250 -2.2575 3.7979 O 0 0 0 0 0 0 -1.6495 -2.4730 4.9179 C 0 0 0 0 0 0 -2.0840 -1.6192 5.6900 O 0 0 0 0 0 0 -1.8993 -3.9525 5.1638 C 0 0 0 0 0 0 -7.4214 7.0426 5.1846 H 0 0 0 0 0 0 -6.7434 8.6065 4.7304 H 0 0 0 0 0 0 -8.4374 8.2498 4.3995 H 0 0 0 0 0 0 -7.0850 8.0456 2.2973 H 0 0 0 0 0 0 -7.7616 6.4852 2.7508 H 0 0 0 0 0 0 -3.6977 6.1713 4.3589 H 0 0 0 0 0 0 -1.4343 5.2738 4.6793 H 0 0 0 0 0 0 -3.5942 4.9588 0.2122 H 0 0 0 0 0 0 -2.8552 2.8314 -0.7741 H 0 0 0 0 0 0 -1.2614 0.9201 -1.4552 H 0 0 0 0 0 0 0.8563 1.1590 0.0387 H 0 0 0 0 0 0 1.0522 2.2700 -1.3059 H 0 0 0 0 0 0 0.3586 4.1103 3.7793 H 0 0 0 0 0 0 -1.9583 2.0271 2.5474 H 0 0 0 0 0 0 -2.6194 -0.2092 3.3229 H 0 0 0 0 0 0 1.5070 -1.4391 3.3219 H 0 0 0 0 0 0 5.0979 0.4662 2.2664 H 0 0 0 0 0 0 4.8067 2.1960 2.5178 H 0 0 0 0 0 0 5.4791 1.2116 3.8263 H 0 0 0 0 0 0 -0.9536 -4.4746 5.3057 H 0 0 0 0 0 0 -2.5097 -4.0889 6.0562 H 0 0 0 0 0 0 -2.4202 -4.3932 4.3144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 21 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 34 2 0 0 0 33 35 1 0 0 0 35 55 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC00662162 > 12_R_10_17_14_13 > 17_S_19_12_16_18 > 19_R_21_22_17_20 > 24.9098 > 0.000138821 > 1 > 12_R_10_17_14_13 > 17_S_19_12_16_18 > 19_R_21_22_17_20 > 12_R_10_17_14_13 > 17_S_19_12_16_18 > 19_R_21_22_17_20 > ZINC00662162-76 $$$$ ZINC00662166 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.1561 -1.2463 -2.0779 C 0 0 0 0 0 0 9.0182 -1.0265 -1.1671 N 0 0 0 0 0 0 9.1704 -0.1118 -0.1727 C 0 0 0 0 0 0 10.2830 0.3069 0.1455 O 0 0 0 0 0 0 7.9724 0.5536 0.5212 C 0 0 0 0 0 0 6.6127 -0.1470 0.3725 C 0 0 2 0 0 0 6.6208 -1.0405 0.9988 H 0 0 0 0 0 0 6.3701 -0.7041 -1.3323 S 0 0 0 0 0 0 7.8331 -1.7594 -1.4035 C 0 0 0 0 0 0 7.7720 -3.0337 -1.6522 N 0 0 0 0 0 0 8.8768 -3.8809 -1.5198 C 0 0 0 0 0 0 9.3005 -4.6303 -2.6351 C 0 0 0 0 0 0 10.3996 -5.5054 -2.5335 C 0 0 0 0 0 0 11.0865 -5.6581 -1.3053 C 0 0 0 0 0 0 10.6429 -4.9230 -0.1830 C 0 0 0 0 0 0 9.5436 -4.0489 -0.2848 C 0 0 0 0 0 0 12.2554 -6.5743 -1.1619 C 0 0 0 0 0 0 12.8652 -6.7396 -0.1039 O 0 0 0 0 0 0 12.5772 -7.2024 -2.3076 O 0 0 0 0 0 0 13.6703 -8.1034 -2.3190 C 0 0 0 0 0 0 5.4724 0.7330 0.9062 C 0 0 0 0 0 0 5.6622 1.3917 1.9254 O 0 0 0 0 0 0 4.3076 0.7052 0.2320 N 0 0 0 0 0 0 3.0920 1.3993 0.4812 C 0 0 0 0 0 0 2.9827 2.5244 1.3322 C 0 0 0 0 0 0 1.7403 3.1626 1.5085 C 0 0 0 0 0 0 0.5879 2.7039 0.8429 C 0 0 0 0 0 0 0.6997 1.5841 -0.0164 C 0 0 0 0 0 0 1.9412 0.9438 -0.1952 C 0 0 0 0 0 0 -0.5830 3.3906 1.0765 O 0 0 0 0 0 0 -1.7643 2.9428 0.4284 C 0 0 0 0 0 0 10.9220 -1.8532 -1.5930 H 0 0 0 0 0 0 9.8657 -1.7419 -3.0054 H 0 0 0 0 0 0 10.6191 -0.3009 -2.3659 H 0 0 0 0 0 0 7.9072 1.5696 0.1294 H 0 0 0 0 0 0 8.2148 0.6588 1.5800 H 0 0 0 0 0 0 8.7847 -4.5311 -3.5794 H 0 0 0 0 0 0 10.7041 -6.0584 -3.4102 H 0 0 0 0 0 0 11.1464 -5.0296 0.7679 H 0 0 0 0 0 0 9.2219 -3.5061 0.5920 H 0 0 0 0 0 0 14.5953 -7.5952 -2.0434 H 0 0 0 0 0 0 13.5036 -8.9251 -1.6212 H 0 0 0 0 0 0 13.7959 -8.5233 -3.3168 H 0 0 0 0 0 0 4.2957 0.0762 -0.5564 H 0 0 0 0 0 0 3.8355 2.9260 1.8579 H 0 0 0 0 0 0 1.6704 4.0190 2.1631 H 0 0 0 0 0 0 -0.1533 1.1965 -0.5512 H 0 0 0 0 0 0 1.9954 0.0920 -0.8571 H 0 0 0 0 0 0 -2.5983 3.5810 0.7202 H 0 0 0 0 0 0 -1.6697 3.0002 -0.6568 H 0 0 0 0 0 0 -2.0147 1.9211 0.7170 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 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 21 1 0 0 0 8 9 1 0 0 0 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 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 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 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00662166 > 6_S_8_21_5_7 > 3.48584 > 7.87879e-05 > 1 > 6_S_8_21_5_7 > 6_S_8_21_5_7 > ZINC00662166-77 $$$$ ZINC00662263 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.2222 0.6932 1.4946 C 0 0 0 0 0 0 2.4672 0.7273 0.2932 O 0 0 0 0 0 0 1.3064 1.4724 0.2665 C 0 0 0 0 0 0 0.8132 2.1947 1.3802 C 0 0 0 0 0 0 -0.3782 2.9357 1.2867 C 0 0 0 0 0 0 -1.1000 2.9739 0.0729 C 0 0 0 0 0 0 -0.6136 2.2478 -1.0338 C 0 0 0 0 0 0 0.5867 1.4978 -0.9495 C 0 0 0 0 0 0 1.1104 0.7730 -2.0011 O 0 0 0 0 0 0 0.4229 0.7811 -3.2427 C 0 0 0 0 0 0 -2.3182 3.6870 -0.1045 N 0 0 0 0 0 0 -2.9053 4.6176 0.6690 C 0 0 0 0 0 0 -2.4497 5.0319 1.7316 O 0 0 0 0 0 0 -4.2293 5.1887 0.1618 C 0 0 0 0 0 0 -4.7382 4.5974 -1.4895 S 0 0 0 0 0 0 -6.2688 5.4074 -1.8599 C 0 0 0 0 0 0 -6.9483 5.2241 -3.0823 C 0 0 0 0 0 0 -8.1577 5.9171 -3.2630 C 0 0 0 0 0 0 -8.6293 6.7529 -2.2341 C 0 0 0 0 0 0 -7.8787 6.8739 -1.0471 C 0 0 0 0 0 0 -6.7193 6.2049 -0.8726 N 0 0 0 0 0 0 -8.3034 7.7356 0.0765 C 0 0 0 0 0 0 -9.0446 8.9284 -0.1577 C 0 0 0 0 0 0 -9.4653 9.7603 0.9057 C 0 0 0 0 0 0 -9.1288 9.3723 2.2101 C 0 0 0 0 0 0 -8.4121 8.2219 2.4557 C 0 0 0 0 0 0 -7.9852 7.3837 1.4148 C 0 0 0 0 0 0 -8.2229 8.0807 3.7918 O 0 0 0 0 0 0 -8.8415 9.1927 4.3868 C 0 0 0 0 0 0 -9.4122 9.9928 3.3827 O 0 0 0 0 0 0 -6.4506 4.3578 -4.1402 C 0 0 0 0 0 0 -6.0590 3.6702 -4.9841 N 0 0 0 0 0 0 3.5634 1.6892 1.7798 H 0 0 0 0 0 0 2.6489 0.2570 2.3136 H 0 0 0 0 0 0 4.1059 0.0731 1.3451 H 0 0 0 0 0 0 1.3304 2.1969 2.3266 H 0 0 0 0 0 0 -0.7175 3.4607 2.1665 H 0 0 0 0 0 0 -1.1763 2.2788 -1.9532 H 0 0 0 0 0 0 -0.5786 0.3598 -3.1469 H 0 0 0 0 0 0 0.3560 1.7887 -3.6552 H 0 0 0 0 0 0 0.9700 0.1684 -3.9590 H 0 0 0 0 0 0 -2.8216 3.5082 -0.9618 H 0 0 0 0 0 0 -5.0087 4.9436 0.8837 H 0 0 0 0 0 0 -4.1493 6.2760 0.1395 H 0 0 0 0 0 0 -8.7232 5.8112 -4.1780 H 0 0 0 0 0 0 -9.5632 7.2817 -2.3550 H 0 0 0 0 0 0 -9.2863 9.2219 -1.1682 H 0 0 0 0 0 0 -10.0239 10.6668 0.7253 H 0 0 0 0 0 0 -7.4246 6.4876 1.6362 H 0 0 0 0 0 0 -9.6188 8.8555 5.0734 H 0 0 0 0 0 0 -8.0995 9.7714 4.9384 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 32 3 0 0 0 M END > ZINC00662263 > -18.9941 > 0.000192694 > 1 > ZINC00662263-78 $$$$ ZINC00665751 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.4409 0.4934 0.3720 C 0 0 0 0 0 0 -0.9126 1.7582 0.9281 N 0 0 0 0 0 0 -2.1918 1.8553 1.3724 C 0 0 0 0 0 0 -2.9003 3.0744 1.2739 C 0 0 0 0 0 0 -4.2354 3.1765 1.7107 C 0 0 0 0 0 0 -4.9029 2.0509 2.2469 C 0 0 0 0 0 0 -4.1966 0.8351 2.3606 C 0 0 0 0 0 0 -2.8605 0.7366 1.9256 C 0 0 0 0 0 0 -6.3245 2.1393 2.7311 C 0 0 0 0 0 0 -6.7383 1.3685 3.5959 O 0 0 0 0 0 0 -7.0807 3.0354 2.0770 N 0 0 0 0 0 0 -8.4449 3.4115 2.2562 C 0 0 0 0 0 0 -9.1346 3.1486 3.4664 C 0 0 0 0 0 0 -10.4692 3.5557 3.6394 C 0 0 0 0 0 0 -11.1323 4.2462 2.6125 C 0 0 0 0 0 0 -10.4592 4.5244 1.4095 C 0 0 0 0 0 0 -9.1209 4.1064 1.2076 C 0 0 0 0 0 0 -8.4427 4.4398 -0.0998 C 0 0 0 0 0 0 -7.2407 4.7065 -0.1515 O 0 0 0 0 0 0 -9.2195 4.3567 -1.1883 N 0 0 0 0 0 0 -8.7803 4.5942 -2.5579 C 0 0 0 0 0 0 -8.8594 6.0964 -2.8981 C 0 0 0 0 0 0 -8.4735 6.3624 -4.3621 C 0 0 0 0 0 0 -9.3346 5.5330 -5.3277 C 0 0 0 0 0 0 -9.2530 4.0351 -4.9935 C 0 0 0 0 0 0 -9.6431 3.7676 -3.5308 C 0 0 0 0 0 0 0.3200 2.9760 1.1311 S 0 0 0 0 0 0 1.5902 2.2560 1.2915 O 0 0 0 0 0 0 -0.1538 3.9206 2.1501 O 0 0 0 0 0 0 0.3264 3.8036 -0.4864 C 0 0 0 0 0 0 -0.0376 -0.1367 1.1655 H 0 0 0 0 0 0 -1.2344 -0.0488 -0.1432 H 0 0 0 0 0 0 0.3566 0.6616 -0.3521 H 0 0 0 0 0 0 -2.4247 3.9546 0.8699 H 0 0 0 0 0 0 -4.7318 4.1335 1.6349 H 0 0 0 0 0 0 -4.6827 -0.0298 2.7902 H 0 0 0 0 0 0 -2.3539 -0.2096 2.0413 H 0 0 0 0 0 0 -6.6142 3.5032 1.3089 H 0 0 0 0 0 0 -8.6536 2.6428 4.2904 H 0 0 0 0 0 0 -10.9778 3.3464 4.5695 H 0 0 0 0 0 0 -12.1535 4.5714 2.7530 H 0 0 0 0 0 0 -10.9821 5.0797 0.6444 H 0 0 0 0 0 0 -10.1756 4.0745 -1.0434 H 0 0 0 0 0 0 -7.7432 4.2657 -2.6616 H 0 0 0 0 0 0 -9.8690 6.4681 -2.7179 H 0 0 0 0 0 0 -8.1995 6.6646 -2.2404 H 0 0 0 0 0 0 -7.4201 6.1202 -4.5106 H 0 0 0 0 0 0 -8.5787 7.4244 -4.5871 H 0 0 0 0 0 0 -9.0106 5.7035 -6.3553 H 0 0 0 0 0 0 -10.3721 5.8663 -5.2739 H 0 0 0 0 0 0 -8.2389 3.6750 -5.1731 H 0 0 0 0 0 0 -9.9028 3.4688 -5.6618 H 0 0 0 0 0 0 -9.5365 2.7034 -3.3151 H 0 0 0 0 0 0 -10.6983 4.0082 -3.3933 H 0 0 0 0 0 0 0.5803 3.0785 -1.2547 H 0 0 0 0 0 0 -0.6542 4.2321 -0.6731 H 0 0 0 0 0 0 1.0761 4.5913 -0.4571 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 27 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00665751 > -25.6696 > 4.23105e-05 > 1 > ZINC00665751-79 $$$$ ZINC00667002 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.0856 2.0198 -2.0896 C 0 0 0 0 0 0 -0.6093 2.4144 -2.2259 C 0 0 0 0 0 0 -0.0194 2.7563 -0.9360 N 0 0 0 0 0 0 -0.0840 3.9755 -0.2609 C 0 0 0 0 0 0 0.6025 3.8310 0.8906 C 0 0 0 0 0 0 1.1185 2.5477 1.0018 N 0 0 0 0 0 0 0.7086 1.9511 -0.1212 C 0 0 0 0 0 0 1.0594 0.2683 -0.5183 S 0 0 0 0 0 0 2.0785 -0.1697 0.9353 C 0 0 0 0 0 0 2.5978 -1.6078 0.9487 C 0 0 0 0 0 0 3.4163 -1.9344 1.8037 O 0 0 0 0 0 0 2.1178 -2.4283 -0.0022 N 0 0 0 0 0 0 2.3973 -3.7998 -0.2534 C 0 0 0 0 0 0 2.0315 -4.3086 -1.5165 C 0 0 0 0 0 0 2.2610 -5.6600 -1.8328 C 0 0 0 0 0 0 2.8509 -6.5191 -0.8870 C 0 0 0 0 0 0 3.2146 -6.0308 0.3919 C 0 0 0 0 0 0 2.9808 -4.6739 0.6961 C 0 0 0 0 0 0 3.7871 -6.8022 1.3801 O 0 0 0 0 0 0 4.0571 -8.1668 1.0963 C 0 0 0 0 0 0 0.6931 4.9334 1.7715 N 0 0 0 0 0 0 0.0931 6.1271 1.4648 C 0 0 0 0 0 0 0.1769 7.0832 2.2410 O 0 0 0 0 0 0 -0.6016 6.2342 0.2778 N 0 0 0 0 0 0 -0.7430 5.2274 -0.6337 C 0 0 0 0 0 0 -1.3654 5.3236 -1.6928 O 0 0 0 0 0 0 -1.2310 7.5387 -0.0080 C 0 0 0 0 0 0 1.4386 4.7853 3.0247 C 0 0 0 0 0 0 -2.2057 1.1546 -1.4368 H 0 0 0 0 0 0 -2.6791 2.8369 -1.6781 H 0 0 0 0 0 0 -2.5088 1.7642 -3.0612 H 0 0 0 0 0 0 -0.5007 3.2602 -2.9049 H 0 0 0 0 0 0 -0.0445 1.6016 -2.6823 H 0 0 0 0 0 0 2.9362 0.5020 0.9860 H 0 0 0 0 0 0 1.4966 -0.0126 1.8440 H 0 0 0 0 0 0 1.5036 -1.9669 -0.6571 H 0 0 0 0 0 0 1.5774 -3.6660 -2.2568 H 0 0 0 0 0 0 1.9832 -6.0404 -2.8048 H 0 0 0 0 0 0 3.0103 -7.5494 -1.1654 H 0 0 0 0 0 0 3.2557 -4.3275 1.6808 H 0 0 0 0 0 0 4.7530 -8.2705 0.2627 H 0 0 0 0 0 0 4.5170 -8.6308 1.9687 H 0 0 0 0 0 0 3.1413 -8.7165 0.8751 H 0 0 0 0 0 0 -1.9479 7.7926 0.7745 H 0 0 0 0 0 0 -0.4758 8.3260 -0.0336 H 0 0 0 0 0 0 -1.7689 7.5884 -0.9557 H 0 0 0 0 0 0 2.2550 5.5074 3.0704 H 0 0 0 0 0 0 0.7846 4.9617 3.8798 H 0 0 0 0 0 0 1.8726 3.7924 3.1429 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 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 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 28 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 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 > ZINC00667002 > -6.85393 > 9.79816e-05 > 1 > ZINC00667002-80 $$$$ ZINC00667251 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.4932 -6.4506 -3.1688 C 0 0 0 0 0 0 5.7069 -5.4365 -3.7766 O 0 0 0 0 0 0 5.1013 -4.5066 -2.9605 C 0 0 0 0 0 0 4.3171 -3.5205 -3.5909 C 0 0 0 0 0 0 3.6588 -2.5303 -2.8371 C 0 0 0 0 0 0 3.7774 -2.5139 -1.4330 C 0 0 0 0 0 0 4.5614 -3.4952 -0.7922 C 0 0 0 0 0 0 5.2189 -4.4854 -1.5483 C 0 0 0 0 0 0 3.0562 -1.4539 -0.6208 C 0 0 0 0 0 0 1.2591 -1.7142 -0.6951 S 0 0 0 0 0 0 1.1278 -3.3868 0.0286 C 0 0 0 0 0 0 -0.3050 -3.8914 0.2094 C 0 0 0 0 0 0 -0.5186 -4.8227 0.9819 O 0 0 0 0 0 0 -1.2542 -3.2581 -0.5006 N 0 0 0 0 0 0 -2.6533 -3.4936 -0.5473 C 0 0 0 0 0 0 -3.4761 -2.4317 -0.9835 C 0 0 0 0 0 0 -4.8727 -2.5994 -1.0665 C 0 0 0 0 0 0 -5.4497 -3.8357 -0.7197 C 0 0 0 0 0 0 -4.6389 -4.9097 -0.3081 C 0 0 0 0 0 0 -3.2428 -4.7405 -0.2220 C 0 0 0 0 0 0 -7.2287 -4.0449 -0.8122 S 0 0 0 0 0 0 -7.7750 -3.0154 -1.7085 O 0 0 0 0 0 0 -7.5241 -5.4699 -1.0201 O 0 0 0 0 0 0 -7.7484 -3.6482 0.7857 N 0 0 0 0 0 0 -7.5266 -4.5723 1.9009 C 0 0 0 0 0 0 -7.1398 -3.6797 3.0822 C 0 0 0 0 0 0 -7.8254 -2.3520 2.7702 C 0 0 0 0 0 0 -7.7481 -2.2582 1.2454 C 0 0 0 0 0 0 7.3376 -6.0271 -2.6234 H 0 0 0 0 0 0 5.8974 -7.0661 -2.4935 H 0 0 0 0 0 0 6.8957 -7.1052 -3.9418 H 0 0 0 0 0 0 4.2196 -3.5280 -4.6667 H 0 0 0 0 0 0 3.0571 -1.7871 -3.3402 H 0 0 0 0 0 0 4.6609 -3.4976 0.2835 H 0 0 0 0 0 0 5.8080 -5.2193 -1.0204 H 0 0 0 0 0 0 3.2951 -0.4665 -1.0176 H 0 0 0 0 0 0 3.3861 -1.4708 0.4186 H 0 0 0 0 0 0 1.6560 -4.1004 -0.6041 H 0 0 0 0 0 0 1.6228 -3.3936 1.0000 H 0 0 0 0 0 0 -0.9063 -2.4597 -1.0139 H 0 0 0 0 0 0 -3.0452 -1.4778 -1.2518 H 0 0 0 0 0 0 -5.5071 -1.7891 -1.3955 H 0 0 0 0 0 0 -5.0926 -5.8595 -0.0653 H 0 0 0 0 0 0 -2.6417 -5.5834 0.0863 H 0 0 0 0 0 0 -8.4533 -5.1142 2.0946 H 0 0 0 0 0 0 -6.7539 -5.3053 1.6674 H 0 0 0 0 0 0 -6.0577 -3.5421 3.1015 H 0 0 0 0 0 0 -7.4418 -4.0981 4.0429 H 0 0 0 0 0 0 -7.3582 -1.5034 3.2708 H 0 0 0 0 0 0 -8.8698 -2.3931 3.0831 H 0 0 0 0 0 0 -6.8222 -1.7726 0.9361 H 0 0 0 0 0 0 -8.5828 -1.7078 0.8086 H 0 0 0 0 0 0 1 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 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00667251 > 6.87882 > 0.000130841 > 1 > ZINC00667251-81 $$$$ ZINC00667360 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.0438 4.2292 8.5632 C 0 0 0 0 0 0 3.8442 2.9283 8.7057 C 0 0 0 0 0 0 2.9750 1.6901 8.5268 C 0 0 0 0 0 0 2.5194 1.0170 9.6808 C 0 0 0 0 0 0 1.7167 -0.1324 9.5693 C 0 0 0 0 0 0 1.3661 -0.6196 8.2984 C 0 0 0 0 0 0 1.8112 0.0456 7.1411 C 0 0 0 0 0 0 2.6080 1.2126 7.2409 C 0 0 0 0 0 0 3.0909 1.9107 6.0985 N 0 0 0 0 0 0 2.6172 1.9278 4.8411 C 0 0 0 0 0 0 1.6378 1.2947 4.4516 O 0 0 0 0 0 0 3.3710 2.8253 3.8532 C 0 0 0 0 0 0 3.8636 2.0099 2.6448 C 0 0 0 0 0 0 4.5576 2.8966 1.5949 C 0 0 0 0 0 0 3.7191 4.0483 1.2097 N 0 0 0 0 0 0 3.1860 4.8481 2.3279 C 0 0 0 0 0 0 2.4610 3.9607 3.3534 C 0 0 0 0 0 0 2.8651 4.0260 -0.3053 S 0 0 0 0 0 0 3.7350 3.3703 -1.2930 O 0 0 0 0 0 0 2.4036 5.4028 -0.5431 O 0 0 0 0 0 0 1.4232 2.9950 0.0334 C 0 0 0 0 0 0 0.2309 3.6620 0.3788 C 0 0 0 0 0 0 -0.9370 2.9456 0.6914 C 0 0 0 0 0 0 -0.8995 1.5326 0.6402 C 0 0 0 0 0 0 0.2857 0.8604 0.2853 C 0 0 0 0 0 0 1.4689 1.5787 -0.0237 C 0 0 0 0 0 0 2.6567 0.9568 -0.3505 O 0 0 0 0 0 0 2.6986 -0.4609 -0.4032 C 0 0 0 0 0 0 -2.0492 3.6822 1.0335 O 0 0 0 0 0 0 -3.2287 2.9830 1.4034 C 0 0 0 0 0 0 2.2471 4.2791 9.3063 H 0 0 0 0 0 0 3.6843 5.0999 8.7053 H 0 0 0 0 0 0 2.5817 4.3116 7.5792 H 0 0 0 0 0 0 4.3091 2.8996 9.6922 H 0 0 0 0 0 0 4.6719 2.9085 7.9968 H 0 0 0 0 0 0 2.7835 1.3809 10.6631 H 0 0 0 0 0 0 1.3725 -0.6417 10.4579 H 0 0 0 0 0 0 0.7548 -1.5055 8.2075 H 0 0 0 0 0 0 1.5311 -0.3647 6.1827 H 0 0 0 0 0 0 3.8521 2.5427 6.2795 H 0 0 0 0 0 0 4.2368 3.2648 4.3500 H 0 0 0 0 0 0 3.0260 1.4846 2.1885 H 0 0 0 0 0 0 4.5536 1.2322 2.9743 H 0 0 0 0 0 0 4.8167 2.3089 0.7129 H 0 0 0 0 0 0 5.4994 3.2754 1.9923 H 0 0 0 0 0 0 4.0148 5.3722 2.8045 H 0 0 0 0 0 0 2.5151 5.6217 1.9520 H 0 0 0 0 0 0 1.5546 3.5465 2.9097 H 0 0 0 0 0 0 2.1293 4.5725 4.1934 H 0 0 0 0 0 0 0.2172 4.7410 0.4165 H 0 0 0 0 0 0 -1.7685 0.9364 0.8730 H 0 0 0 0 0 0 0.2588 -0.2178 0.2682 H 0 0 0 0 0 0 2.4732 -0.9027 0.5684 H 0 0 0 0 0 0 2.0093 -0.8538 -1.1517 H 0 0 0 0 0 0 3.7031 -0.7780 -0.6833 H 0 0 0 0 0 0 -4.0056 3.7015 1.6645 H 0 0 0 0 0 0 -3.6061 2.3747 0.5804 H 0 0 0 0 0 0 -3.0599 2.3491 2.2750 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC00667360 > 6.35439 > 5.83375e-05 > 1 > ZINC00667360-82 $$$$ ZINC00667367 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.6161 5.7441 -0.0541 C 0 0 0 0 0 0 1.4910 4.2249 0.1062 C 0 0 0 0 0 0 0.5260 3.9029 1.1684 N 0 0 0 0 0 0 1.0615 3.6137 2.5097 C 0 0 0 0 0 0 1.7342 2.2336 2.5854 C 0 0 0 0 0 0 -1.1313 3.5692 0.7742 S 0 0 0 0 0 0 -1.4358 4.2918 -0.4698 O 0 0 0 0 0 0 -1.9286 3.7904 1.9896 O 0 0 0 0 0 0 -1.1145 1.8142 0.4114 C 0 0 0 0 0 0 -1.5146 0.8895 1.3947 C 0 0 0 0 0 0 -1.4835 -0.4903 1.1111 C 0 0 0 0 0 0 -1.0530 -0.9457 -0.1588 C 0 0 0 0 0 0 -0.6803 -0.0076 -1.1462 C 0 0 0 0 0 0 -0.7066 1.3718 -0.8611 C 0 0 0 0 0 0 -1.0112 -2.3169 -0.5124 N 0 0 0 0 0 0 -0.7778 -3.3845 0.2682 C 0 0 0 0 0 0 -0.6410 -3.3292 1.4886 O 0 0 0 0 0 0 -0.6670 -4.7460 -0.4413 C 0 0 1 0 0 0 0.2558 -5.2053 -0.0870 H 0 0 0 0 0 0 -1.8236 -5.6652 -0.0234 C 0 0 0 0 0 0 -0.5596 -4.6575 -2.2672 S 0 0 0 0 0 0 0.8166 -3.6342 -2.6995 C 0 0 0 0 0 0 1.9771 -3.5918 -1.8995 C 0 0 0 0 0 0 3.0395 -2.7352 -2.2473 C 0 0 0 0 0 0 2.9488 -1.9229 -3.3964 C 0 0 0 0 0 0 1.7935 -1.9783 -4.2027 C 0 0 0 0 0 0 0.7307 -2.8339 -3.8547 C 0 0 0 0 0 0 4.0944 -1.0051 -3.7703 C 0 0 0 0 0 0 1.9667 6.2129 0.8655 H 0 0 0 0 0 0 2.3201 5.9963 -0.8471 H 0 0 0 0 0 0 0.6548 6.1913 -0.3108 H 0 0 0 0 0 0 2.4661 3.7925 0.3271 H 0 0 0 0 0 0 1.1594 3.7818 -0.8332 H 0 0 0 0 0 0 1.7740 4.3924 2.7837 H 0 0 0 0 0 0 0.2560 3.6741 3.2429 H 0 0 0 0 0 0 1.0390 1.4309 2.3452 H 0 0 0 0 0 0 2.5843 2.1522 1.9093 H 0 0 0 0 0 0 2.1047 2.0471 3.5936 H 0 0 0 0 0 0 -1.8378 1.2435 2.3629 H 0 0 0 0 0 0 -1.7977 -1.1854 1.8766 H 0 0 0 0 0 0 -0.3595 -0.3379 -2.1241 H 0 0 0 0 0 0 -0.4201 2.0958 -1.6095 H 0 0 0 0 0 0 -1.0350 -2.5368 -1.4982 H 0 0 0 0 0 0 -2.7812 -5.2819 -0.3770 H 0 0 0 0 0 0 -1.6931 -6.6669 -0.4325 H 0 0 0 0 0 0 -1.8837 -5.7597 1.0620 H 0 0 0 0 0 0 2.0670 -4.2080 -1.0182 H 0 0 0 0 0 0 3.9248 -2.7073 -1.6281 H 0 0 0 0 0 0 1.7181 -1.3684 -5.0917 H 0 0 0 0 0 0 -0.1530 -2.8729 -4.4752 H 0 0 0 0 0 0 3.7341 -0.1311 -4.3137 H 0 0 0 0 0 0 4.6190 -0.6544 -2.8809 H 0 0 0 0 0 0 4.8077 -1.5330 -4.4037 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00667367 > 18_R_21_16_20_19 > -8.23068 > 6.98141e-05 > 1 > 18_R_21_16_20_19 > 18_R_21_16_20_19 > ZINC00667367-83 $$$$ ZINC00668636 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.4734 1.5629 -3.4322 C 0 0 0 0 0 0 -7.2491 1.6081 -2.5418 C 0 0 0 0 0 0 -6.0157 1.1154 -3.0085 C 0 0 0 0 0 0 -4.8792 1.1537 -2.1798 C 0 0 0 0 0 0 -4.9637 1.6771 -0.8674 C 0 0 0 0 0 0 -6.2046 2.1799 -0.4029 C 0 0 0 0 0 0 -7.3392 2.1389 -1.2405 C 0 0 0 0 0 0 -6.3405 2.7578 0.9966 C 0 0 0 0 0 0 -3.8432 1.7631 0.0035 N 0 0 0 0 0 0 -2.6996 1.0552 0.0127 C 0 0 0 0 0 0 -2.3940 0.2160 -0.8321 O 0 0 0 0 0 0 -1.7513 1.3849 1.1058 C 0 0 0 0 0 0 -0.3750 1.3951 1.1755 C 0 0 0 0 0 0 0.1105 1.7141 2.5055 C 0 0 0 0 0 0 -0.9117 2.0029 3.4010 C 0 0 0 0 0 0 -2.4692 1.7831 2.6371 S 0 0 0 0 0 0 -0.7664 2.3816 4.7046 N 0 0 0 0 0 0 -1.6935 2.7073 5.6249 C 0 0 0 0 0 0 -2.8965 2.8274 5.4003 O 0 0 0 0 0 0 -1.1578 3.0408 6.9861 C 0 0 0 0 0 0 -1.7958 4.0119 7.7830 C 0 0 0 0 0 0 -1.2850 4.2864 9.0652 C 0 0 0 0 0 0 -0.1624 3.5684 9.5095 C 0 0 0 0 0 0 0.4463 2.6250 8.7660 N 0 0 0 0 0 0 -0.0509 2.3641 7.5399 C 0 0 0 0 0 0 1.5286 1.7492 2.9264 C 0 0 0 0 0 0 1.9261 2.2564 3.9800 O 0 0 0 0 0 0 2.3734 1.1355 2.0823 O 0 0 0 0 0 0 3.7573 1.0793 2.3857 C 0 0 0 0 0 0 0.4862 1.1097 -0.0333 C 0 0 0 0 0 0 -9.0281 0.6401 -3.2609 H 0 0 0 0 0 0 -9.1346 2.4054 -3.2275 H 0 0 0 0 0 0 -8.1924 1.6046 -4.4849 H 0 0 0 0 0 0 -5.9313 0.7066 -4.0048 H 0 0 0 0 0 0 -3.9475 0.7806 -2.5770 H 0 0 0 0 0 0 -8.2871 2.5152 -0.8839 H 0 0 0 0 0 0 -5.7215 3.6487 1.1043 H 0 0 0 0 0 0 -7.3713 3.0393 1.2126 H 0 0 0 0 0 0 -6.0339 2.0255 1.7444 H 0 0 0 0 0 0 -3.9578 2.3836 0.7877 H 0 0 0 0 0 0 0.1955 2.4403 5.0135 H 0 0 0 0 0 0 -2.6627 4.5441 7.4174 H 0 0 0 0 0 0 -1.7472 5.0292 9.6985 H 0 0 0 0 0 0 0.2553 3.7534 10.4882 H 0 0 0 0 0 0 0.4623 1.5911 6.9861 H 0 0 0 0 0 0 4.2896 0.5511 1.5948 H 0 0 0 0 0 0 4.1784 2.0821 2.4693 H 0 0 0 0 0 0 3.9286 0.5500 3.3240 H 0 0 0 0 0 0 0.9002 0.1019 0.0061 H 0 0 0 0 0 0 1.3133 1.8142 -0.1157 H 0 0 0 0 0 0 -0.0619 1.1942 -0.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 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 30 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 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 25 45 1 0 0 0 26 27 2 0 0 0 26 28 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 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00668636 > -8.15253 > 4.97306e-05 > 1 > ZINC00668636-84 $$$$ ZINC00669002 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -3.4602 -5.1403 0.6480 C 0 0 0 0 0 0 -2.2810 -4.2585 0.3078 C 0 0 0 0 0 0 -2.2909 -2.8082 0.2819 C 0 0 0 0 0 0 -1.0437 -2.2610 0.0110 C 0 0 0 0 0 0 0.1194 -3.5283 -0.3054 S 0 0 0 0 0 0 -1.0456 -4.7826 -0.0057 C 0 0 0 0 0 0 -0.5620 -6.1757 -0.1757 C 0 0 0 0 0 0 -1.3334 -7.0466 -0.5721 O 0 0 0 0 0 0 0.7111 -6.4025 0.1972 N 0 0 0 0 0 0 1.4752 -7.6012 0.1609 C 0 0 0 0 0 0 2.7014 -7.6022 0.8578 C 0 0 0 0 0 0 3.5267 -8.7434 0.8625 C 0 0 0 0 0 0 3.1404 -9.9104 0.1599 C 0 0 0 0 0 0 1.9206 -9.9032 -0.5427 C 0 0 0 0 0 0 1.0936 -8.7639 -0.5493 C 0 0 0 0 0 0 3.8835 -11.0692 0.1097 O 0 0 0 0 0 0 5.1192 -11.1038 0.8081 C 0 0 0 0 0 0 -0.7287 -0.9340 -0.0353 N 0 0 0 0 0 0 0.4452 -0.3192 -0.2554 C 0 0 0 0 0 0 1.5175 -0.8842 -0.4675 O 0 0 0 0 0 0 0.3724 1.1547 -0.2191 C 0 0 0 0 0 0 1.3476 2.0984 -0.3934 C 0 0 0 0 0 0 0.7191 3.3676 -0.2519 C 0 0 0 0 0 0 -0.5982 3.1081 -0.0008 C 0 0 0 0 0 0 -0.8272 1.7660 0.0223 O 0 0 0 0 0 0 -3.4711 -1.9502 0.5175 C 0 0 0 0 0 0 -3.4126 -0.7537 0.8154 O 0 0 0 0 0 0 -4.6481 -2.5716 0.3343 O 0 0 0 0 0 0 -5.8581 -1.8530 0.5041 C 0 0 0 0 0 0 -3.1611 -6.1455 0.9430 H 0 0 0 0 0 0 -4.0308 -4.7477 1.4891 H 0 0 0 0 0 0 -4.1348 -5.2419 -0.2024 H 0 0 0 0 0 0 1.1862 -5.5938 0.5650 H 0 0 0 0 0 0 3.0220 -6.7258 1.4016 H 0 0 0 0 0 0 4.4531 -8.6968 1.4132 H 0 0 0 0 0 0 1.6156 -10.7844 -1.0876 H 0 0 0 0 0 0 0.1753 -8.8087 -1.1144 H 0 0 0 0 0 0 5.8140 -10.3548 0.4261 H 0 0 0 0 0 0 4.9762 -10.9530 1.8790 H 0 0 0 0 0 0 5.5816 -12.0814 0.6722 H 0 0 0 0 0 0 -1.4890 -0.2901 0.1507 H 0 0 0 0 0 0 2.3873 1.8859 -0.5981 H 0 0 0 0 0 0 1.1735 4.3453 -0.3247 H 0 0 0 0 0 0 -1.4652 3.7287 0.1771 H 0 0 0 0 0 0 -6.7086 -2.5094 0.3210 H 0 0 0 0 0 0 -5.9402 -1.4637 1.5198 H 0 0 0 0 0 0 -5.9156 -1.0176 -0.1950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 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 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC00669002 > 26.3488 > 8.86564e-05 > 1 > ZINC00669002-85 $$$$ ZINC00671108 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.2541 -0.8895 0.9882 C 0 0 0 0 0 0 5.2508 0.6110 0.7811 C 0 0 0 0 0 0 4.4073 1.4317 1.5550 C 0 0 0 0 0 0 4.4090 2.8264 1.3622 C 0 0 0 0 0 0 5.2491 3.4220 0.4003 C 0 0 0 0 0 0 6.0971 2.5910 -0.3739 C 0 0 0 0 0 0 6.0964 1.1956 -0.1822 C 0 0 0 0 0 0 5.1849 4.7926 0.2800 O 0 0 0 0 0 0 6.0319 5.4238 -0.6810 C 0 0 0 0 0 0 5.8086 6.9376 -0.6492 C 0 0 0 0 0 0 6.3842 7.6517 -1.4677 O 0 0 0 0 0 0 4.9609 7.3852 0.2926 N 0 0 0 0 0 0 4.5392 8.7104 0.5778 C 0 0 0 0 0 0 3.3397 8.8663 1.3072 C 0 0 0 0 0 0 2.8659 10.1522 1.6349 C 0 0 0 0 0 0 3.5977 11.2876 1.2391 C 0 0 0 0 0 0 4.8064 11.1463 0.5328 C 0 0 0 0 0 0 5.2780 9.8603 0.2026 C 0 0 0 0 0 0 2.9824 12.9240 1.6350 S 0 0 0 0 0 0 2.0204 12.8053 2.7409 O 0 0 0 0 0 0 4.1271 13.8421 1.7272 O 0 0 0 0 0 0 2.0930 13.3520 0.2095 N 0 0 0 0 0 0 2.8599 13.9125 -0.9230 C 0 0 0 0 0 0 2.0463 14.2059 -2.1983 C 0 0 0 0 0 0 1.7593 12.9576 -3.0477 C 0 0 0 0 0 0 0.6125 12.0950 -2.5107 C 0 0 0 0 0 0 0.8351 11.5933 -1.0784 C 0 0 0 0 0 0 0.7813 12.7170 -0.0272 C 0 0 0 0 0 0 4.2779 -1.2388 1.3261 H 0 0 0 0 0 0 5.4939 -1.4105 0.0608 H 0 0 0 0 0 0 5.9959 -1.1640 1.7385 H 0 0 0 0 0 0 3.7563 0.9971 2.2998 H 0 0 0 0 0 0 3.7582 3.4460 1.9610 H 0 0 0 0 0 0 6.7603 2.9958 -1.1228 H 0 0 0 0 0 0 6.7502 0.5762 -0.7793 H 0 0 0 0 0 0 7.0818 5.2244 -0.4613 H 0 0 0 0 0 0 5.8116 5.0615 -1.6863 H 0 0 0 0 0 0 4.5365 6.6387 0.8255 H 0 0 0 0 0 0 2.7679 8.0028 1.6152 H 0 0 0 0 0 0 1.9449 10.2774 2.1855 H 0 0 0 0 0 0 5.3659 12.0261 0.2504 H 0 0 0 0 0 0 6.2134 9.7798 -0.3314 H 0 0 0 0 0 0 3.3149 14.8424 -0.5777 H 0 0 0 0 0 0 3.6923 13.2488 -1.1572 H 0 0 0 0 0 0 2.6426 14.8838 -2.8103 H 0 0 0 0 0 0 1.1325 14.7561 -1.9715 H 0 0 0 0 0 0 2.6648 12.3574 -3.1474 H 0 0 0 0 0 0 1.5015 13.2746 -4.0590 H 0 0 0 0 0 0 0.4849 11.2357 -3.1702 H 0 0 0 0 0 0 -0.3239 12.6521 -2.5637 H 0 0 0 0 0 0 1.7647 11.0280 -1.0071 H 0 0 0 0 0 0 0.0400 10.8820 -0.8514 H 0 0 0 0 0 0 0.4175 12.3017 0.9131 H 0 0 0 0 0 0 0.0493 13.4781 -0.2980 H 0 0 0 0 0 0 1 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00671108 > 3.94492 > 9.12038e-05 > 1 > ZINC00671108-86 $$$$ ZINC00671197 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4090 -1.0579 1.3789 C 0 0 0 0 0 0 5.4037 0.4344 1.1187 C 0 0 0 0 0 0 4.4424 1.2583 1.7360 C 0 0 0 0 0 0 4.4387 2.6446 1.4900 C 0 0 0 0 0 0 5.3883 3.2282 0.6277 C 0 0 0 0 0 0 6.3516 2.3935 0.0078 C 0 0 0 0 0 0 6.3565 1.0065 0.2528 C 0 0 0 0 0 0 5.3100 4.5913 0.4457 O 0 0 0 0 0 0 6.2664 5.2108 -0.4151 C 0 0 0 0 0 0 6.0080 6.7183 -0.4720 C 0 0 0 0 0 0 6.6752 7.4185 -1.2308 O 0 0 0 0 0 0 5.0292 7.1756 0.3271 N 0 0 0 0 0 0 4.5441 8.4983 0.5022 C 0 0 0 0 0 0 3.2536 8.6475 1.0573 C 0 0 0 0 0 0 2.7123 9.9309 1.2706 C 0 0 0 0 0 0 3.4673 11.0707 0.9363 C 0 0 0 0 0 0 4.7621 10.9375 0.4020 C 0 0 0 0 0 0 5.3015 9.6539 0.1859 C 0 0 0 0 0 0 2.7750 12.7041 1.1921 S 0 0 0 0 0 0 1.6786 12.5985 2.1662 O 0 0 0 0 0 0 3.8796 13.6519 1.3991 O 0 0 0 0 0 0 2.0679 13.0581 -0.3488 N 0 0 0 0 0 0 2.9705 13.3966 -1.4667 C 0 0 0 0 0 0 2.2211 14.1117 -2.6031 C 0 0 0 0 0 0 0.9996 13.3079 -3.0705 C 0 0 0 0 0 0 0.0851 13.0750 -1.8597 C 0 0 0 0 0 0 0.8241 12.3555 -0.7190 C 0 0 0 0 0 0 0.2591 14.0109 -4.2179 C 0 0 0 0 0 0 5.0268 -1.2813 2.3754 H 0 0 0 0 0 0 4.7826 -1.5694 0.6478 H 0 0 0 0 0 0 6.4193 -1.4621 1.3090 H 0 0 0 0 0 0 3.7040 0.8325 2.3999 H 0 0 0 0 0 0 3.6978 3.2669 1.9694 H 0 0 0 0 0 0 7.0998 2.7889 -0.6618 H 0 0 0 0 0 0 7.0966 0.3837 -0.2287 H 0 0 0 0 0 0 7.2806 5.0473 -0.0475 H 0 0 0 0 0 0 6.1933 4.8077 -1.4263 H 0 0 0 0 0 0 4.5520 6.4369 0.8252 H 0 0 0 0 0 0 2.6645 7.7801 1.3184 H 0 0 0 0 0 0 1.7239 10.0506 1.6899 H 0 0 0 0 0 0 5.3348 11.8221 0.1641 H 0 0 0 0 0 0 6.3018 9.5799 -0.2147 H 0 0 0 0 0 0 3.7750 14.0390 -1.1054 H 0 0 0 0 0 0 3.4390 12.4836 -1.8360 H 0 0 0 0 0 0 2.9031 14.2803 -3.4374 H 0 0 0 0 0 0 1.9072 15.0991 -2.2604 H 0 0 0 0 0 0 1.3430 12.3388 -3.4360 H 0 0 0 0 0 0 -0.7871 12.4896 -2.1533 H 0 0 0 0 0 0 -0.2966 14.0296 -1.4938 H 0 0 0 0 0 0 1.0659 11.3320 -1.0075 H 0 0 0 0 0 0 0.1684 12.2909 0.1505 H 0 0 0 0 0 0 -0.1100 14.9908 -3.9125 H 0 0 0 0 0 0 0.9134 14.1564 -5.0781 H 0 0 0 0 0 0 -0.5965 13.4237 -4.5529 H 0 0 0 0 0 0 1 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00671197 > 4.94518 > 0.000113769 > 1 > ZINC00671197-87 $$$$ ZINC00671349 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1263 -1.6962 0.3755 C 0 0 0 0 0 0 1.3205 -1.5815 -0.0660 C 0 0 0 0 0 0 1.7208 -2.1349 -1.3006 C 0 0 0 0 0 0 3.0592 -2.0361 -1.7210 C 0 0 0 0 0 0 4.0017 -1.3835 -0.9072 C 0 0 0 0 0 0 3.6080 -0.8293 0.3260 C 0 0 0 0 0 0 2.2610 -0.9232 0.7591 C 0 0 0 0 0 0 1.8003 -0.4060 1.9504 O 0 0 0 0 0 0 2.7326 0.2474 2.8126 C 0 0 0 0 0 0 2.0131 0.7318 4.0735 C 0 0 0 0 0 0 2.6319 1.3858 4.9102 O 0 0 0 0 0 0 0.7123 0.4079 4.1659 N 0 0 0 0 0 0 -0.2268 0.7066 5.1876 C 0 0 0 0 0 0 -1.5966 0.6382 4.8494 C 0 0 0 0 0 0 -2.5844 0.9109 5.8163 C 0 0 0 0 0 0 -2.2027 1.2457 7.1292 C 0 0 0 0 0 0 -0.8425 1.2946 7.4857 C 0 0 0 0 0 0 0.1451 1.0252 6.5175 C 0 0 0 0 0 0 -3.4593 1.6140 8.3533 S 0 0 0 0 0 0 -4.7363 1.0468 7.8948 O 0 0 0 0 0 0 -2.9235 1.2872 9.6829 O 0 0 0 0 0 0 -3.5881 3.3404 8.2601 N 0 0 0 0 0 0 -2.6069 4.1344 9.0294 C 0 0 0 0 0 0 -2.7036 5.6625 8.8560 C 0 0 0 0 0 0 -2.0633 6.1779 7.5574 C 0 0 0 0 0 0 -2.9392 5.9801 6.3159 C 0 0 0 0 0 0 -3.3159 4.5168 6.0522 C 0 0 0 0 0 0 -4.2820 3.9406 7.1034 C 0 0 0 0 0 0 3.5433 -2.7137 -3.2308 Cl 0 0 0 0 0 0 -0.5576 -0.7046 0.5146 H 0 0 0 0 0 0 -0.7301 -2.2285 -0.3599 H 0 0 0 0 0 0 -0.1901 -2.2359 1.3207 H 0 0 0 0 0 0 1.0054 -2.6389 -1.9338 H 0 0 0 0 0 0 5.0292 -1.3086 -1.2315 H 0 0 0 0 0 0 4.3636 -0.3370 0.9185 H 0 0 0 0 0 0 3.5297 -0.4357 3.1096 H 0 0 0 0 0 0 3.1794 1.1098 2.3155 H 0 0 0 0 0 0 0.3691 -0.0742 3.3470 H 0 0 0 0 0 0 -1.9027 0.3841 3.8449 H 0 0 0 0 0 0 -3.6334 0.8680 5.5614 H 0 0 0 0 0 0 -0.5651 1.5362 8.5013 H 0 0 0 0 0 0 1.1814 1.0600 6.8201 H 0 0 0 0 0 0 -2.7502 3.8931 10.0841 H 0 0 0 0 0 0 -1.6000 3.7955 8.7859 H 0 0 0 0 0 0 -2.1598 6.1145 9.6867 H 0 0 0 0 0 0 -3.7307 6.0128 8.9640 H 0 0 0 0 0 0 -1.0902 5.7079 7.4085 H 0 0 0 0 0 0 -1.8632 7.2447 7.6658 H 0 0 0 0 0 0 -2.4058 6.3697 5.4479 H 0 0 0 0 0 0 -3.8444 6.5825 6.4037 H 0 0 0 0 0 0 -2.4224 3.8995 5.9545 H 0 0 0 0 0 0 -3.8108 4.4742 5.0811 H 0 0 0 0 0 0 -4.9013 3.1775 6.6310 H 0 0 0 0 0 0 -4.9867 4.6965 7.4504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00671349 > 0.982976 > 6.54366e-05 > 1 > ZINC00671349-88 $$$$ ZINC00671354 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0348 -2.3343 0.6685 C 0 0 0 0 0 0 1.3536 -2.2755 0.0598 C 0 0 0 0 0 0 1.6603 -3.0762 -1.0607 C 0 0 0 0 0 0 2.9439 -3.0316 -1.6336 C 0 0 0 0 0 0 3.9250 -2.1859 -1.0872 C 0 0 0 0 0 0 3.6246 -1.3845 0.0311 C 0 0 0 0 0 0 2.3335 -1.4218 0.6163 C 0 0 0 0 0 0 1.9644 -0.6678 1.7092 O 0 0 0 0 0 0 2.9404 0.1883 2.3042 C 0 0 0 0 0 0 2.3228 0.9173 3.4997 C 0 0 0 0 0 0 2.9830 1.7617 4.1015 O 0 0 0 0 0 0 1.0577 0.5799 3.8015 N 0 0 0 0 0 0 0.2111 1.0694 4.8301 C 0 0 0 0 0 0 -1.1812 0.9033 4.6597 C 0 0 0 0 0 0 -2.0793 1.3565 5.6462 C 0 0 0 0 0 0 -1.5842 1.9731 6.8106 C 0 0 0 0 0 0 -0.1985 2.1185 7.0064 C 0 0 0 0 0 0 0.6991 1.6692 6.0178 C 0 0 0 0 0 0 -2.7264 2.5602 8.0604 S 0 0 0 0 0 0 -3.9994 1.8422 7.8974 O 0 0 0 0 0 0 -2.0320 2.5705 9.3562 O 0 0 0 0 0 0 -3.0030 4.2125 7.6072 N 0 0 0 0 0 0 -1.9811 5.2364 7.9045 C 0 0 0 0 0 0 -1.1811 5.6211 6.6462 C 0 0 0 0 0 0 -2.1110 6.0272 5.4967 C 0 0 0 0 0 0 -3.1061 4.8960 5.2122 C 0 0 0 0 0 0 -3.9005 4.5222 6.4767 C 0 0 0 0 0 0 3.3136 -4.0118 -3.0032 Cl 0 0 0 0 0 0 -0.5031 -1.3504 0.6344 H 0 0 0 0 0 0 -0.6781 -3.0347 0.1353 H 0 0 0 0 0 0 0.0234 -2.6529 1.7095 H 0 0 0 0 0 0 0.9146 -3.7300 -1.4886 H 0 0 0 0 0 0 4.9103 -2.1530 -1.5284 H 0 0 0 0 0 0 4.4070 -0.7500 0.4179 H 0 0 0 0 0 0 3.7981 -0.3875 2.6551 H 0 0 0 0 0 0 3.2898 0.9325 1.5869 H 0 0 0 0 0 0 0.6609 -0.0816 3.1490 H 0 0 0 0 0 0 -1.5739 0.4345 3.7690 H 0 0 0 0 0 0 -3.1457 1.2387 5.5192 H 0 0 0 0 0 0 0.1666 2.5771 7.9139 H 0 0 0 0 0 0 1.7581 1.7867 6.1954 H 0 0 0 0 0 0 -2.4838 6.1169 8.3063 H 0 0 0 0 0 0 -1.3119 4.8859 8.6913 H 0 0 0 0 0 0 -0.5529 4.7884 6.3312 H 0 0 0 0 0 0 -0.5003 6.4405 6.8800 H 0 0 0 0 0 0 -1.5292 6.2532 4.6026 H 0 0 0 0 0 0 -2.6502 6.9380 5.7605 H 0 0 0 0 0 0 -2.5719 4.0245 4.8343 H 0 0 0 0 0 0 -3.7940 5.1972 4.4214 H 0 0 0 0 0 0 -4.5632 3.6791 6.2780 H 0 0 0 0 0 0 -4.5460 5.3518 6.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 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 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00671354 > -0.62884 > 0.000109644 > 1 > ZINC00671354-89 $$$$ ZINC00671358 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1883 -1.9415 0.3825 C 0 0 0 0 0 0 1.2392 -1.9203 -0.1306 C 0 0 0 0 0 0 1.5554 -2.5653 -1.3450 C 0 0 0 0 0 0 2.8751 -2.5537 -1.8310 C 0 0 0 0 0 0 3.8828 -1.8969 -1.1034 C 0 0 0 0 0 0 3.5731 -1.2515 0.1092 C 0 0 0 0 0 0 2.2458 -1.2571 0.6081 C 0 0 0 0 0 0 1.8657 -0.6481 1.7844 O 0 0 0 0 0 0 2.8659 0.0121 2.5611 C 0 0 0 0 0 0 2.2297 0.6039 3.8209 C 0 0 0 0 0 0 2.9164 1.2756 4.5877 O 0 0 0 0 0 0 0.9213 0.3492 3.9908 N 0 0 0 0 0 0 0.0461 0.7513 5.0337 C 0 0 0 0 0 0 -1.3400 0.7263 4.7627 C 0 0 0 0 0 0 -2.2679 1.1000 5.7551 C 0 0 0 0 0 0 -1.8094 1.4913 7.0270 C 0 0 0 0 0 0 -0.4327 1.5014 7.3172 C 0 0 0 0 0 0 0.4949 1.1311 6.3233 C 0 0 0 0 0 0 -2.9871 1.9798 8.2868 S 0 0 0 0 0 0 -4.3072 1.4439 7.9232 O 0 0 0 0 0 0 -2.3988 1.7064 9.6060 O 0 0 0 0 0 0 -3.0536 3.6997 8.0930 N 0 0 0 0 0 0 -1.9087 4.4986 8.5724 C 0 0 0 0 0 0 -2.2876 5.9775 8.7563 C 0 0 0 0 0 0 -2.9094 6.5662 7.4821 C 0 0 0 0 0 0 -4.1342 5.7192 7.1091 C 0 0 0 0 0 0 -3.7649 4.2387 6.9178 C 0 0 0 0 0 0 -3.2724 8.0483 7.6568 C 0 0 0 0 0 0 3.2563 -3.3431 -3.3159 Cl 0 0 0 0 0 0 -0.5694 -0.9246 0.4781 H 0 0 0 0 0 0 -0.8490 -2.4895 -0.2898 H 0 0 0 0 0 0 -0.2296 -2.4191 1.3617 H 0 0 0 0 0 0 0.7893 -3.0734 -1.9122 H 0 0 0 0 0 0 4.8958 -1.8891 -1.4781 H 0 0 0 0 0 0 4.3769 -0.7595 0.6348 H 0 0 0 0 0 0 3.6460 -0.6882 2.8634 H 0 0 0 0 0 0 3.3253 0.8214 1.9916 H 0 0 0 0 0 0 0.5183 -0.1634 3.2190 H 0 0 0 0 0 0 -1.7046 0.4272 3.7906 H 0 0 0 0 0 0 -3.3290 1.0877 5.5519 H 0 0 0 0 0 0 -0.0973 1.7903 8.3027 H 0 0 0 0 0 0 1.5451 1.1366 6.5759 H 0 0 0 0 0 0 -1.5547 4.0966 9.5229 H 0 0 0 0 0 0 -1.0851 4.4027 7.8641 H 0 0 0 0 0 0 -1.4015 6.5463 9.0408 H 0 0 0 0 0 0 -2.9887 6.0676 9.5878 H 0 0 0 0 0 0 -2.1787 6.4920 6.6751 H 0 0 0 0 0 0 -4.5917 6.1003 6.1952 H 0 0 0 0 0 0 -4.8936 5.8016 7.8884 H 0 0 0 0 0 0 -3.1382 4.1132 6.0342 H 0 0 0 0 0 0 -4.6737 3.6605 6.7440 H 0 0 0 0 0 0 -4.0032 8.1881 8.4544 H 0 0 0 0 0 0 -2.3925 8.6425 7.9055 H 0 0 0 0 0 0 -3.6977 8.4604 6.7412 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00671358 > 1.98707 > 6.11651e-05 > 1 > ZINC00671358-90 $$$$ ZINC00674609 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.8968 5.0126 5.3594 C 0 0 0 0 0 0 6.2259 4.6420 4.0283 C 0 0 0 0 0 0 6.9772 3.5152 3.3054 C 0 0 0 0 0 0 6.2939 3.1341 1.9815 C 0 0 0 0 0 0 6.0913 4.3118 1.1157 N 0 0 0 0 0 0 5.4484 5.4763 1.7558 C 0 0 0 0 0 0 6.1368 5.8460 3.0802 C 0 0 0 0 0 0 5.8013 4.0432 -0.5706 S 0 0 0 0 0 0 6.6992 2.9631 -1.0057 O 0 0 0 0 0 0 5.8193 5.3538 -1.2362 O 0 0 0 0 0 0 4.1197 3.4229 -0.5826 C 0 0 0 0 0 0 3.0425 4.3274 -0.6106 C 0 0 0 0 0 0 1.7199 3.8417 -0.6053 C 0 0 0 0 0 0 1.4707 2.4464 -0.5698 C 0 0 0 0 0 0 2.5627 1.5497 -0.5636 C 0 0 0 0 0 0 3.8856 2.0352 -0.5648 C 0 0 0 0 0 0 0.1662 1.8841 -0.5798 N 0 0 0 0 0 0 -1.0009 2.4342 -0.2034 C 0 0 0 0 0 0 -1.1464 3.5997 0.1601 O 0 0 0 0 0 0 -2.1857 1.5198 -0.3260 C 0 0 0 0 0 0 -2.0852 0.1431 -0.0227 C 0 0 0 0 0 0 -3.2101 -0.6980 -0.1335 C 0 0 0 0 0 0 -4.4653 -0.1832 -0.5405 C 0 0 0 0 0 0 -4.5592 1.1995 -0.8234 C 0 0 0 0 0 0 -3.4366 2.0418 -0.7122 C 0 0 0 0 0 0 -5.7174 -1.0696 -0.6728 C 0 0 0 0 0 0 -6.2416 -1.0083 -2.1211 C 0 0 0 0 0 0 -5.4447 -2.5516 -0.3353 C 0 0 0 0 0 0 -6.8102 -0.5632 0.2890 C 0 0 0 0 0 0 7.9172 5.3660 5.2063 H 0 0 0 0 0 0 6.3458 5.8021 5.8715 H 0 0 0 0 0 0 6.9400 4.1548 6.0311 H 0 0 0 0 0 0 5.2135 4.2983 4.2465 H 0 0 0 0 0 0 7.0437 2.6351 3.9462 H 0 0 0 0 0 0 8.0041 3.8243 3.1030 H 0 0 0 0 0 0 5.3292 2.6626 2.1723 H 0 0 0 0 0 0 6.9065 2.3978 1.4591 H 0 0 0 0 0 0 5.4850 6.3318 1.0797 H 0 0 0 0 0 0 4.3943 5.2539 1.9249 H 0 0 0 0 0 0 5.5915 6.6616 3.5569 H 0 0 0 0 0 0 7.1370 6.2286 2.8702 H 0 0 0 0 0 0 3.2385 5.3895 -0.6396 H 0 0 0 0 0 0 0.9134 4.5595 -0.6400 H 0 0 0 0 0 0 2.3985 0.4819 -0.5510 H 0 0 0 0 0 0 4.7240 1.3538 -0.5547 H 0 0 0 0 0 0 0.0944 0.9183 -0.8541 H 0 0 0 0 0 0 -1.1508 -0.2817 0.3133 H 0 0 0 0 0 0 -3.0820 -1.7413 0.1093 H 0 0 0 0 0 0 -5.5013 1.6316 -1.1265 H 0 0 0 0 0 0 -3.5357 3.0972 -0.9266 H 0 0 0 0 0 0 -5.4812 -1.3421 -2.8281 H 0 0 0 0 0 0 -7.1167 -1.6447 -2.2560 H 0 0 0 0 0 0 -6.5342 0.0008 -2.4109 H 0 0 0 0 0 0 -5.1020 -2.6746 0.6928 H 0 0 0 0 0 0 -6.3476 -3.1539 -0.4416 H 0 0 0 0 0 0 -4.6948 -2.9846 -0.9983 H 0 0 0 0 0 0 -7.1165 0.4580 0.0630 H 0 0 0 0 0 0 -7.7057 -1.1834 0.2383 H 0 0 0 0 0 0 -6.4603 -0.5761 1.3220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC00674609 > 4.87023 > 8.53901e-05 > 1 > ZINC00674609-91 $$$$ ZINC00674611 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 7.4224 3.5255 3.3156 C 0 0 0 0 0 0 5.9397 3.4671 2.9315 C 0 0 0 0 0 0 5.6874 4.3013 1.7467 N 0 0 0 0 0 0 5.1885 5.6690 1.9708 C 0 0 0 0 0 0 3.7124 5.6895 2.3987 C 0 0 0 0 0 0 5.6840 3.5938 0.1617 S 0 0 0 0 0 0 6.5665 2.4184 0.2083 O 0 0 0 0 0 0 5.9178 4.6748 -0.8070 O 0 0 0 0 0 0 3.9967 3.0173 -0.0207 C 0 0 0 0 0 0 3.0607 3.7954 -0.7273 C 0 0 0 0 0 0 1.7328 3.3436 -0.8602 C 0 0 0 0 0 0 1.3374 2.1093 -0.2865 C 0 0 0 0 0 0 2.2935 1.3262 0.3979 C 0 0 0 0 0 0 3.6204 1.7802 0.5350 C 0 0 0 0 0 0 0.0220 1.5867 -0.3998 N 0 0 0 0 0 0 -1.1294 2.2407 -0.6264 C 0 0 0 0 0 0 -1.2432 3.4645 -0.6699 O 0 0 0 0 0 0 -2.3395 1.3556 -0.7103 C 0 0 0 0 0 0 -2.2778 0.0870 -1.3296 C 0 0 0 0 0 0 -3.4248 -0.7273 -1.4088 C 0 0 0 0 0 0 -4.6641 -0.2906 -0.8797 C 0 0 0 0 0 0 -4.7190 0.9886 -0.2784 C 0 0 0 0 0 0 -3.5741 1.8042 -0.1993 C 0 0 0 0 0 0 -5.9397 -1.1501 -0.9486 C 0 0 0 0 0 0 -7.0205 -0.4031 -1.7545 C 0 0 0 0 0 0 -5.7087 -2.5176 -1.6277 C 0 0 0 0 0 0 -6.4585 -1.4179 0.4781 C 0 0 0 0 0 0 7.6249 2.9013 4.1859 H 0 0 0 0 0 0 8.0528 3.1697 2.4995 H 0 0 0 0 0 0 7.7308 4.5431 3.5556 H 0 0 0 0 0 0 5.3248 3.7925 3.7699 H 0 0 0 0 0 0 5.6552 2.4364 2.7182 H 0 0 0 0 0 0 5.8045 6.1524 2.7298 H 0 0 0 0 0 0 5.3191 6.2568 1.0611 H 0 0 0 0 0 0 3.3732 6.7158 2.5416 H 0 0 0 0 0 0 3.0668 5.2396 1.6464 H 0 0 0 0 0 0 3.5488 5.1623 3.3378 H 0 0 0 0 0 0 3.3660 4.7368 -1.1609 H 0 0 0 0 0 0 1.0353 3.9566 -1.4129 H 0 0 0 0 0 0 2.0185 0.3750 0.8304 H 0 0 0 0 0 0 4.3563 1.1870 1.0576 H 0 0 0 0 0 0 -0.0886 0.5985 -0.2423 H 0 0 0 0 0 0 -1.3557 -0.2697 -1.7651 H 0 0 0 0 0 0 -3.3260 -1.6867 -1.8922 H 0 0 0 0 0 0 -5.6480 1.3615 0.1265 H 0 0 0 0 0 0 -3.6435 2.7818 0.2579 H 0 0 0 0 0 0 -6.6736 -0.1817 -2.7645 H 0 0 0 0 0 0 -7.9326 -0.9942 -1.8433 H 0 0 0 0 0 0 -7.2980 0.5439 -1.2919 H 0 0 0 0 0 0 -4.9690 -3.1139 -1.0922 H 0 0 0 0 0 0 -6.6274 -3.1044 -1.6580 H 0 0 0 0 0 0 -5.3722 -2.4039 -2.6589 H 0 0 0 0 0 0 -6.7226 -0.4981 0.9997 H 0 0 0 0 0 0 -7.3504 -2.0451 0.4671 H 0 0 0 0 0 0 -5.7058 -1.9286 1.0799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC00674611 > -1.31689 > 5.61154e-05 > 1 > ZINC00674611-92 $$$$ ZINC00675241 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.1941 5.7415 4.5677 C 0 0 0 0 0 0 2.4567 4.9618 3.4689 C 0 0 0 0 0 0 3.2134 5.0041 2.1339 C 0 0 0 0 0 0 2.4818 4.2082 1.0402 C 0 0 0 0 0 0 1.0789 4.6434 0.8976 N 0 0 0 0 0 0 0.2982 4.7122 2.1484 C 0 0 0 0 0 0 1.0403 5.5062 3.2363 C 0 0 0 0 0 0 0.2437 4.2321 -0.5629 S 0 0 0 0 0 0 1.1847 4.4215 -1.6767 O 0 0 0 0 0 0 -1.0508 4.9287 -0.5419 O 0 0 0 0 0 0 -0.0516 2.4758 -0.3601 C 0 0 0 0 0 0 -1.2079 2.0353 0.3097 C 0 0 0 0 0 0 -1.4336 0.6554 0.4838 C 0 0 0 0 0 0 -0.4994 -0.2889 -0.0111 C 0 0 0 0 0 0 0.6476 0.1675 -0.6980 C 0 0 0 0 0 0 0.8750 1.5474 -0.8702 C 0 0 0 0 0 0 -0.6629 -1.6937 0.1128 N 0 0 0 0 0 0 -1.4503 -2.4042 0.9389 C 0 0 0 0 0 0 -2.2021 -1.9195 1.7818 O 0 0 0 0 0 0 -1.3609 -3.9258 0.7967 C 0 0 0 0 0 0 -0.3354 -4.2513 -0.1394 O 0 0 0 0 0 0 -0.0843 -5.5782 -0.4137 C 0 0 0 0 0 0 -0.7942 -6.6563 0.1730 C 0 0 0 0 0 0 -0.4750 -7.9868 -0.1628 C 0 0 0 0 0 0 0.5532 -8.2566 -1.0851 C 0 0 0 0 0 0 1.2629 -7.1924 -1.6720 C 0 0 0 0 0 0 0.9459 -5.8618 -1.3381 C 0 0 0 0 0 0 1.8301 -4.5701 -2.0697 Cl 0 0 0 0 0 0 3.3035 6.7942 4.3041 H 0 0 0 0 0 0 2.6562 5.6910 5.5149 H 0 0 0 0 0 0 4.1923 5.3362 4.7360 H 0 0 0 0 0 0 2.3787 3.9217 3.7894 H 0 0 0 0 0 0 4.2213 4.6065 2.2593 H 0 0 0 0 0 0 3.3312 6.0384 1.8066 H 0 0 0 0 0 0 2.5023 3.1416 1.2668 H 0 0 0 0 0 0 3.0029 4.3383 0.0906 H 0 0 0 0 0 0 -0.6657 5.1841 1.9521 H 0 0 0 0 0 0 0.0878 3.6994 2.4938 H 0 0 0 0 0 0 0.4670 5.4738 4.1636 H 0 0 0 0 0 0 1.0892 6.5563 2.9436 H 0 0 0 0 0 0 -1.9167 2.7600 0.6834 H 0 0 0 0 0 0 -2.3350 0.3465 0.9919 H 0 0 0 0 0 0 1.3657 -0.5358 -1.0953 H 0 0 0 0 0 0 1.7525 1.9014 -1.3917 H 0 0 0 0 0 0 -0.0721 -2.2770 -0.4651 H 0 0 0 0 0 0 -1.1421 -4.3562 1.7751 H 0 0 0 0 0 0 -2.3279 -4.3009 0.4585 H 0 0 0 0 0 0 -1.5893 -6.4912 0.8839 H 0 0 0 0 0 0 -1.0213 -8.8028 0.2890 H 0 0 0 0 0 0 0.7977 -9.2774 -1.3425 H 0 0 0 0 0 0 2.0530 -7.3937 -2.3805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 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 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 M END > ZINC00675241 > 10.6321 > 9.04406e-05 > 1 > ZINC00675241-93 $$$$ ZINC00675719 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.7194 2.4669 -1.1059 C 0 0 0 0 0 0 3.1761 1.2362 -1.5617 O 0 0 0 0 0 0 3.7696 0.6239 -2.6428 C 0 0 0 0 0 0 3.2684 -0.6394 -3.0132 C 0 0 0 0 0 0 3.8076 -1.3382 -4.1095 C 0 0 0 0 0 0 4.8583 -0.7718 -4.8610 C 0 0 0 0 0 0 5.3733 0.4886 -4.4925 C 0 0 0 0 0 0 4.8333 1.1834 -3.3930 C 0 0 0 0 0 0 5.4144 -1.5032 -6.0803 C 0 0 0 0 0 0 4.7029 -1.1245 -7.3899 C 0 0 0 0 0 0 5.1657 -1.5644 -8.4388 O 0 0 0 0 0 0 3.6126 -0.3337 -7.2591 N 0 0 0 0 0 0 2.7422 0.1987 -8.1616 C 0 0 0 0 0 0 2.7638 0.0529 -9.8319 S 0 0 0 0 0 0 1.8312 0.9285 -7.4571 N 0 0 0 0 0 0 0.6755 1.6118 -7.9239 C 0 0 0 0 0 0 0.4719 2.9420 -7.4968 C 0 0 0 0 0 0 -0.6866 3.6431 -7.8871 C 0 0 0 0 0 0 -1.6527 3.0064 -8.6899 C 0 0 0 0 0 0 -1.4670 1.6753 -9.1089 C 0 0 0 0 0 0 -0.3104 0.9737 -8.7146 C 0 0 0 0 0 0 -3.1326 3.8972 -9.1735 S 0 0 0 0 0 0 -2.8715 5.3390 -9.0531 O 0 0 0 0 0 0 -3.6459 3.3159 -10.4221 O 0 0 0 0 0 0 -4.2550 3.4858 -7.9278 N 0 0 0 0 0 0 -4.8843 2.1641 -7.8813 C 0 0 0 0 0 0 -4.9605 1.8165 -6.3926 C 0 0 0 0 0 0 -5.0158 3.1787 -5.7050 C 0 0 0 0 0 0 -4.1353 4.0638 -6.5888 C 0 0 0 0 0 0 4.7668 2.3596 -0.8200 H 0 0 0 0 0 0 3.6287 3.2473 -1.8626 H 0 0 0 0 0 0 3.1703 2.7981 -0.2246 H 0 0 0 0 0 0 2.4628 -1.0778 -2.4414 H 0 0 0 0 0 0 3.4055 -2.3081 -4.3686 H 0 0 0 0 0 0 6.1838 0.9339 -5.0533 H 0 0 0 0 0 0 5.2539 2.1461 -3.1444 H 0 0 0 0 0 0 5.3309 -2.5811 -5.9375 H 0 0 0 0 0 0 6.4783 -1.2870 -6.1856 H 0 0 0 0 0 0 3.4410 -0.1233 -6.2897 H 0 0 0 0 0 0 2.0364 1.0943 -6.4854 H 0 0 0 0 0 0 1.2074 3.4402 -6.8818 H 0 0 0 0 0 0 -0.8420 4.6671 -7.5792 H 0 0 0 0 0 0 -2.2117 1.2020 -9.7321 H 0 0 0 0 0 0 -0.1809 -0.0509 -9.0338 H 0 0 0 0 0 0 -5.8768 2.2344 -8.3286 H 0 0 0 0 0 0 -4.3136 1.4284 -8.4487 H 0 0 0 0 0 0 -4.0561 1.2863 -6.0910 H 0 0 0 0 0 0 -5.8160 1.1847 -6.1513 H 0 0 0 0 0 0 -4.6794 3.1471 -4.6683 H 0 0 0 0 0 0 -6.0399 3.5551 -5.7139 H 0 0 0 0 0 0 -3.0950 4.0205 -6.2656 H 0 0 0 0 0 0 -4.4478 5.1093 -6.5915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 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 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00675719 > 20.4033 > 0.000106676 > 1 > ZINC00675719-94 $$$$ ZINC00676436 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0677 3.0330 -0.9912 C 0 0 0 0 0 0 -0.5956 2.7855 -0.6243 C 0 0 0 0 0 0 -0.3714 2.7503 0.8167 N 0 0 0 0 0 0 -0.1389 1.6893 1.6251 C 0 0 0 0 0 0 0.0745 2.0441 2.8962 N 0 0 0 0 0 0 -0.0251 3.4135 2.9320 N 0 0 0 0 0 0 -0.2801 3.7846 1.6780 C 0 0 0 0 0 0 -0.4721 5.4606 1.1560 S 0 0 0 0 0 0 -0.1403 6.3028 2.7448 C 0 0 0 0 0 0 -0.2077 7.8293 2.6887 C 0 0 0 0 0 0 0.1771 8.4763 3.6587 O 0 0 0 0 0 0 -0.6873 8.3676 1.5535 N 0 0 0 0 0 0 -0.8752 9.7299 1.1947 C 0 0 0 0 0 0 -1.0779 10.0149 -0.1716 C 0 0 0 0 0 0 -1.2866 11.3381 -0.6078 C 0 0 0 0 0 0 -1.3039 12.4058 0.3203 C 0 0 0 0 0 0 -1.1121 12.1167 1.6896 C 0 0 0 0 0 0 -0.9025 10.7942 2.1264 C 0 0 0 0 0 0 -1.5224 13.8199 -0.1017 C 0 0 0 0 0 0 -1.5635 14.7652 0.6837 O 0 0 0 0 0 0 -1.7029 14.0979 -1.5900 C 0 0 0 0 0 0 -0.0845 0.2925 1.2014 C 0 0 0 0 0 0 1.0525 -0.4846 1.5037 C 0 0 0 0 0 0 1.1269 -1.8317 1.0975 C 0 0 0 0 0 0 0.0563 -2.4241 0.3826 C 0 0 0 0 0 0 -1.0803 -1.6438 0.0921 C 0 0 0 0 0 0 -1.1555 -0.2977 0.4993 C 0 0 0 0 0 0 0.0429 -3.7299 -0.0547 O 0 0 0 0 0 0 1.1590 -4.5516 0.2550 C 0 0 0 0 0 0 -2.2010 3.0271 -2.0734 H 0 0 0 0 0 0 -2.7241 2.2694 -0.5754 H 0 0 0 0 0 0 -2.4144 3.9998 -0.6257 H 0 0 0 0 0 0 0.0326 3.5685 -1.0509 H 0 0 0 0 0 0 -0.2483 1.8509 -1.0650 H 0 0 0 0 0 0 -0.8570 5.9604 3.4920 H 0 0 0 0 0 0 0.8510 6.0187 3.1004 H 0 0 0 0 0 0 -0.8951 7.6825 0.8419 H 0 0 0 0 0 0 -1.0693 9.2187 -0.9018 H 0 0 0 0 0 0 -1.4325 11.5128 -1.6632 H 0 0 0 0 0 0 -1.1262 12.9145 2.4197 H 0 0 0 0 0 0 -0.7718 10.6237 3.1846 H 0 0 0 0 0 0 -2.5822 13.5785 -1.9692 H 0 0 0 0 0 0 -1.8367 15.1666 -1.7567 H 0 0 0 0 0 0 -0.8251 13.7711 -2.1463 H 0 0 0 0 0 0 1.8711 -0.0426 2.0540 H 0 0 0 0 0 0 2.0160 -2.3889 1.3498 H 0 0 0 0 0 0 -1.9054 -2.0891 -0.4446 H 0 0 0 0 0 0 -2.0429 0.2750 0.2797 H 0 0 0 0 0 0 2.0748 -4.1665 -0.1955 H 0 0 0 0 0 0 1.2976 -4.6465 1.3329 H 0 0 0 0 0 0 0.9912 -5.5518 -0.1444 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 7 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 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 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 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00676436 > 13.6343 > 0.00012845 > 1 > ZINC00676436-95 $$$$ ZINC00676437 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0460 -1.1074 0.3617 C 0 0 0 0 0 0 -0.5134 -0.9932 0.3934 C 0 0 0 0 0 0 0.0803 -0.9922 -0.9392 N 0 0 0 0 0 0 0.6068 0.0360 -1.6455 C 0 0 0 0 0 0 1.1119 -0.3492 -2.8218 N 0 0 0 0 0 0 0.9059 -1.7050 -2.9001 N 0 0 0 0 0 0 0.3021 -2.0392 -1.7604 C 0 0 0 0 0 0 -0.1648 -3.6865 -1.3290 S 0 0 0 0 0 0 0.5217 -4.5744 -2.7725 C 0 0 0 0 0 0 0.3213 -6.0901 -2.7462 C 0 0 0 0 0 0 0.8980 -6.7807 -3.5817 O 0 0 0 0 0 0 -0.4866 -6.5716 -1.7848 N 0 0 0 0 0 0 -0.8684 -7.9100 -1.4914 C 0 0 0 0 0 0 -0.6909 -8.9940 -2.3801 C 0 0 0 0 0 0 -1.1039 -10.2865 -2.0115 C 0 0 0 0 0 0 -1.7082 -10.5245 -0.7588 C 0 0 0 0 0 0 -1.9149 -9.4373 0.1370 C 0 0 0 0 0 0 -1.4851 -8.1459 -0.2465 C 0 0 0 0 0 0 -2.5571 -9.5972 1.4592 N 0 3 0 0 0 0 -2.1669 -8.8723 2.3693 O 0 0 0 0 0 0 -3.4671 -10.4097 1.5837 O 0 5 0 0 0 0 -2.0997 -11.9533 -0.4136 C 0 0 0 0 0 0 0.6705 1.4270 -1.2043 C 0 0 0 0 0 0 1.9101 2.0987 -1.1910 C 0 0 0 0 0 0 1.9933 3.4383 -0.7622 C 0 0 0 0 0 0 0.8294 4.1292 -0.3424 C 0 0 0 0 0 0 -0.4070 3.4542 -0.3670 C 0 0 0 0 0 0 -0.4906 2.1156 -0.7968 C 0 0 0 0 0 0 0.8165 5.4357 0.0930 O 0 0 0 0 0 0 2.0425 6.1524 0.0980 C 0 0 0 0 0 0 -2.4550 -1.0792 1.3721 H 0 0 0 0 0 0 -2.5029 -0.2937 -0.2003 H 0 0 0 0 0 0 -2.3685 -2.0440 -0.0937 H 0 0 0 0 0 0 -0.0885 -1.8236 0.9586 H 0 0 0 0 0 0 -0.2129 -0.0881 0.9215 H 0 0 0 0 0 0 0.0658 -4.1884 -3.6849 H 0 0 0 0 0 0 1.5916 -4.3733 -2.8409 H 0 0 0 0 0 0 -0.8240 -5.8569 -1.1557 H 0 0 0 0 0 0 -0.2413 -8.8628 -3.3532 H 0 0 0 0 0 0 -0.9470 -11.1000 -2.7055 H 0 0 0 0 0 0 -1.6384 -7.3252 0.4394 H 0 0 0 0 0 0 -3.1829 -12.0729 -0.4553 H 0 0 0 0 0 0 -1.6586 -12.6675 -1.1095 H 0 0 0 0 0 0 -1.7592 -12.2203 0.5874 H 0 0 0 0 0 0 2.8020 1.5814 -1.5154 H 0 0 0 0 0 0 2.9623 3.9131 -0.7678 H 0 0 0 0 0 0 -1.3012 3.9751 -0.0570 H 0 0 0 0 0 0 -1.4509 1.6248 -0.8221 H 0 0 0 0 0 0 2.7708 5.6918 0.7668 H 0 0 0 0 0 0 2.4662 6.2248 -0.9046 H 0 0 0 0 0 0 1.8645 7.1671 0.4541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00676437 > 21.283 > 0.000119112 > 1 > ZINC00676437-96 $$$$ ZINC00676524 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.2453 11.9478 -0.8017 C 0 0 0 0 0 0 -8.5952 10.6813 -1.2515 C 0 0 0 0 0 0 -8.8686 10.0522 -2.3976 N 0 0 0 0 0 0 -8.0539 8.9246 -2.4162 N 0 0 0 0 0 0 -7.3464 8.9525 -1.2808 C 0 0 0 0 0 0 -7.6616 10.0284 -0.5437 N 0 0 0 0 0 0 -7.1295 10.3957 0.7088 C 0 0 0 0 0 0 -7.5453 9.7253 1.8767 C 0 0 0 0 0 0 -7.0177 10.0954 3.1291 C 0 0 0 0 0 0 -6.0676 11.1430 3.2257 C 0 0 0 0 0 0 -5.6614 11.8053 2.0498 C 0 0 0 0 0 0 -6.1860 11.4383 0.7961 C 0 0 0 0 0 0 -5.5009 11.5697 4.4058 O 0 0 0 0 0 0 -5.8887 10.9231 5.6094 C 0 0 0 0 0 0 -6.1432 7.7592 -0.7901 S 0 0 0 0 0 0 -6.3907 6.5406 -2.1287 C 0 0 0 0 0 0 -5.5058 5.2980 -2.0288 C 0 0 0 0 0 0 -5.7915 4.3089 -2.6982 O 0 0 0 0 0 0 -4.4561 5.3781 -1.1921 N 0 0 0 0 0 0 -3.4573 4.4165 -0.8800 C 0 0 0 0 0 0 -3.1974 3.2660 -1.6612 C 0 0 0 0 0 0 -2.1761 2.3699 -1.2898 C 0 0 0 0 0 0 -1.3908 2.6028 -0.1390 C 0 0 0 0 0 0 -1.6466 3.7593 0.6348 C 0 0 0 0 0 0 -2.6676 4.6563 0.2637 C 0 0 0 0 0 0 -0.3188 1.6295 0.2204 C 0 0 0 0 0 0 -0.0634 0.6245 -0.4406 O 0 0 0 0 0 0 0.4986 1.9045 1.4778 C 0 0 0 0 0 0 -8.5136 12.7547 -0.7705 H 0 0 0 0 0 0 -10.0414 12.2272 -1.4923 H 0 0 0 0 0 0 -9.6764 11.8192 0.1910 H 0 0 0 0 0 0 -8.2679 8.9241 1.8160 H 0 0 0 0 0 0 -7.3583 9.5588 4.0012 H 0 0 0 0 0 0 -4.9366 12.6038 2.1142 H 0 0 0 0 0 0 -5.8589 11.9563 -0.0940 H 0 0 0 0 0 0 -5.6374 9.8618 5.5909 H 0 0 0 0 0 0 -5.3556 11.3728 6.4471 H 0 0 0 0 0 0 -6.9567 11.0393 5.7985 H 0 0 0 0 0 0 -6.2005 7.0161 -3.0914 H 0 0 0 0 0 0 -7.4336 6.2210 -2.1319 H 0 0 0 0 0 0 -4.4200 6.2461 -0.6778 H 0 0 0 0 0 0 -3.7624 3.0491 -2.5554 H 0 0 0 0 0 0 -1.9972 1.4957 -1.9010 H 0 0 0 0 0 0 -1.0688 3.9787 1.5200 H 0 0 0 0 0 0 -2.8416 5.5318 0.8725 H 0 0 0 0 0 0 1.0281 2.8522 1.3865 H 0 0 0 0 0 0 -0.1502 1.9385 2.3523 H 0 0 0 0 0 0 1.2334 1.1133 1.6259 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 1 0 0 0 7 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 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00676524 > 8.53495 > 0.000103833 > 1 > ZINC00676524-97 $$$$ ZINC00676552 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.5215 6.7905 -0.6084 C 0 0 0 0 0 0 -0.9953 6.6078 -0.6166 C 0 0 0 0 0 0 -0.4280 6.5425 0.7256 N 0 0 0 0 0 0 0.0332 5.4701 1.4109 C 0 0 0 0 0 0 0.5331 5.7960 2.6073 N 0 0 0 0 0 0 0.3926 7.1579 2.7210 N 0 0 0 0 0 0 -0.1716 7.5536 1.5806 C 0 0 0 0 0 0 -0.5488 9.2334 1.1874 S 0 0 0 0 0 0 0.0927 10.0397 2.6982 C 0 0 0 0 0 0 -0.0588 11.5610 2.7284 C 0 0 0 0 0 0 0.4800 12.1931 3.6328 O 0 0 0 0 0 0 -0.7803 12.1124 1.7365 N 0 0 0 0 0 0 -1.1013 13.4740 1.4856 C 0 0 0 0 0 0 -1.5884 13.7955 0.2017 C 0 0 0 0 0 0 -1.9434 15.1197 -0.1228 C 0 0 0 0 0 0 -1.8242 16.1511 0.8382 C 0 0 0 0 0 0 -1.3470 15.8248 2.1271 C 0 0 0 0 0 0 -0.9909 14.5013 2.4520 C 0 0 0 0 0 0 -2.1904 17.5649 0.5338 C 0 0 0 0 0 0 -2.1180 18.4778 1.3544 O 0 0 0 0 0 0 -2.6791 17.8852 -0.8746 C 0 0 0 0 0 0 0.0342 4.0929 0.9271 C 0 0 0 0 0 0 -1.1630 3.4675 0.5180 C 0 0 0 0 0 0 -1.1440 2.1407 0.0456 C 0 0 0 0 0 0 0.0711 1.4317 -0.0162 C 0 0 0 0 0 0 1.2702 2.0466 0.3985 C 0 0 0 0 0 0 1.2473 3.3747 0.8726 C 0 0 0 0 0 0 2.5759 1.2805 0.3474 C 0 0 0 0 0 0 -3.0241 5.9803 -0.0814 H 0 0 0 0 0 0 -2.8102 7.7256 -0.1278 H 0 0 0 0 0 0 -2.9121 6.8128 -1.6261 H 0 0 0 0 0 0 -0.5223 7.4329 -1.1502 H 0 0 0 0 0 0 -0.7265 5.7040 -1.1640 H 0 0 0 0 0 0 -0.4196 9.6320 3.5704 H 0 0 0 0 0 0 1.1511 9.8009 2.8099 H 0 0 0 0 0 0 -1.0940 11.4424 1.0498 H 0 0 0 0 0 0 -1.6892 13.0274 -0.5513 H 0 0 0 0 0 0 -2.3071 15.3233 -1.1188 H 0 0 0 0 0 0 -1.2516 16.5941 2.8813 H 0 0 0 0 0 0 -0.6417 14.3010 3.4539 H 0 0 0 0 0 0 -3.5911 17.3315 -1.0949 H 0 0 0 0 0 0 -2.8942 18.9500 -0.9621 H 0 0 0 0 0 0 -1.9165 17.6276 -1.6087 H 0 0 0 0 0 0 -2.0999 3.9996 0.5771 H 0 0 0 0 0 0 -2.0627 1.6632 -0.2633 H 0 0 0 0 0 0 0.0770 0.4121 -0.3749 H 0 0 0 0 0 0 2.1601 3.8515 1.2020 H 0 0 0 0 0 0 2.5677 0.5478 -0.4600 H 0 0 0 0 0 0 3.4172 1.9540 0.1814 H 0 0 0 0 0 0 2.7390 0.7537 1.2880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00676552 > 13.1225 > 9.46875e-05 > 1 > ZINC00676552-98 $$$$ ZINC00676646 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.1242 14.0606 -4.1361 C 0 0 0 0 0 0 0.9104 13.3534 -3.0221 C 0 0 0 0 0 0 0.0723 13.1937 -1.7459 C 0 0 0 0 0 0 0.8557 12.4699 -0.6380 C 0 0 0 0 0 0 2.1521 13.1234 -0.3733 N 0 0 0 0 0 0 2.9895 13.3916 -1.5590 C 0 0 0 0 0 0 2.1956 14.1116 -2.6617 C 0 0 0 0 0 0 2.9476 12.7767 1.1257 S 0 0 0 0 0 0 1.9174 12.7461 2.1744 O 0 0 0 0 0 0 4.1044 13.6780 1.2303 O 0 0 0 0 0 0 3.5484 11.1075 0.8703 C 0 0 0 0 0 0 4.7974 10.9017 0.2561 C 0 0 0 0 0 0 5.2641 9.5897 0.0410 C 0 0 0 0 0 0 4.4794 8.4784 0.4387 C 0 0 0 0 0 0 3.2366 8.7003 1.0725 C 0 0 0 0 0 0 2.7679 10.0121 1.2849 C 0 0 0 0 0 0 4.8927 7.1307 0.2690 N 0 0 0 0 0 0 5.7974 6.6096 -0.5771 C 0 0 0 0 0 0 6.4442 7.2593 -1.3960 O 0 0 0 0 0 0 5.9928 5.0937 -0.4961 C 0 0 0 0 0 0 5.0655 4.5378 0.4370 O 0 0 0 0 0 0 5.0927 3.1770 0.6467 C 0 0 0 0 0 0 4.1710 2.6558 1.5747 C 0 0 0 0 0 0 4.1291 1.2762 1.8502 C 0 0 0 0 0 0 5.0072 0.3853 1.2049 C 0 0 0 0 0 0 5.9363 0.9042 0.2706 C 0 0 0 0 0 0 5.9787 2.2851 -0.0057 C 0 0 0 0 0 0 4.8972 -0.9474 1.5342 O 0 0 0 0 0 0 5.7731 -1.8690 0.9017 C 0 0 0 0 0 0 -0.1791 15.0639 -3.8342 H 0 0 0 0 0 0 0.7233 14.1539 -5.0425 H 0 0 0 0 0 0 -0.7776 13.5052 -4.3954 H 0 0 0 0 0 0 1.1844 12.3606 -3.3824 H 0 0 0 0 0 0 -0.8432 12.6419 -1.9628 H 0 0 0 0 0 0 -0.2404 14.1739 -1.3821 H 0 0 0 0 0 0 1.0314 11.4293 -0.9130 H 0 0 0 0 0 0 0.2595 12.4578 0.2756 H 0 0 0 0 0 0 3.8445 14.0053 -1.2714 H 0 0 0 0 0 0 3.3905 12.4491 -1.9332 H 0 0 0 0 0 0 2.8251 14.2274 -3.5449 H 0 0 0 0 0 0 1.9503 15.1207 -2.3266 H 0 0 0 0 0 0 5.3914 11.7530 -0.0436 H 0 0 0 0 0 0 6.2313 9.4605 -0.4221 H 0 0 0 0 0 0 2.6284 7.8678 1.3958 H 0 0 0 0 0 0 1.8158 10.1875 1.7647 H 0 0 0 0 0 0 4.4158 6.4278 0.8166 H 0 0 0 0 0 0 7.0196 4.8936 -0.1866 H 0 0 0 0 0 0 5.8400 4.6707 -1.4902 H 0 0 0 0 0 0 3.4873 3.3193 2.0828 H 0 0 0 0 0 0 3.4155 0.8942 2.5653 H 0 0 0 0 0 0 6.6301 0.2625 -0.2499 H 0 0 0 0 0 0 6.7044 2.6315 -0.7253 H 0 0 0 0 0 0 5.6312 -1.8759 -0.1798 H 0 0 0 0 0 0 6.8168 -1.6474 1.1290 H 0 0 0 0 0 0 5.5629 -2.8739 1.2676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00676646 > 5.38345 > 7.7223e-05 > 1 > ZINC00676646-99 $$$$ ZINC00676831 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.8675 7.4273 4.2746 C 0 0 0 0 0 0 -4.2669 7.3000 5.7520 C 0 0 0 0 0 0 -3.0907 7.4570 6.7364 C 0 0 1 0 0 0 -2.2943 6.7956 6.3983 H 0 0 0 0 0 0 -2.4913 8.8757 6.7247 C 0 0 0 0 0 0 -3.5090 7.0302 8.1450 C 0 0 0 0 0 0 -4.3693 7.8641 8.8946 C 0 0 0 0 0 0 -4.7705 7.5017 10.1925 C 0 0 0 0 0 0 -4.3162 6.2960 10.7524 C 0 0 0 0 0 0 -3.4695 5.4509 10.0120 C 0 0 0 0 0 0 -3.0621 5.8031 8.6999 C 0 0 0 0 0 0 -2.2500 5.0037 7.9244 O 0 0 0 0 0 0 -1.8487 3.7300 8.4288 C 0 0 0 0 0 0 -1.0480 2.9912 7.3538 C 0 0 0 0 0 0 -0.6127 1.8653 7.5858 O 0 0 0 0 0 0 -0.8945 3.6470 6.1909 N 0 0 0 0 0 0 -0.2343 3.2498 4.9993 C 0 0 0 0 0 0 0.7546 2.2357 4.9562 C 0 0 0 0 0 0 1.3793 1.9052 3.7372 C 0 0 0 0 0 0 1.0185 2.5850 2.5590 C 0 0 0 0 0 0 0.0516 3.6075 2.5940 C 0 0 0 0 0 0 -0.5702 3.9402 3.8137 C 0 0 0 0 0 0 1.8012 2.1537 1.0040 S 0 0 0 0 0 0 3.1239 1.5784 1.2875 O 0 0 0 0 0 0 1.6447 3.2811 0.0733 O 0 0 0 0 0 0 0.8074 0.8716 0.4131 N 0 0 0 0 0 0 0.8703 -0.4660 1.0079 C 0 0 0 0 0 0 -0.5807 -0.9514 1.0419 C 0 0 0 0 0 0 -1.2372 -0.2063 -0.1175 C 0 0 0 0 0 0 -0.5272 1.1486 -0.1210 C 0 0 0 0 0 0 -3.5074 8.4288 4.0394 H 0 0 0 0 0 0 -3.0841 6.7164 4.0120 H 0 0 0 0 0 0 -4.7224 7.2306 3.6271 H 0 0 0 0 0 0 -4.7095 6.3128 5.8942 H 0 0 0 0 0 0 -5.0542 8.0172 5.9877 H 0 0 0 0 0 0 -1.6769 8.9562 7.4455 H 0 0 0 0 0 0 -2.0793 9.1271 5.7479 H 0 0 0 0 0 0 -3.2303 9.6371 6.9723 H 0 0 0 0 0 0 -4.7308 8.7912 8.4755 H 0 0 0 0 0 0 -5.4258 8.1491 10.7574 H 0 0 0 0 0 0 -4.6207 6.0159 11.7504 H 0 0 0 0 0 0 -3.1481 4.5332 10.4796 H 0 0 0 0 0 0 -2.7173 3.1226 8.6877 H 0 0 0 0 0 0 -1.2250 3.8456 9.3164 H 0 0 0 0 0 0 -1.3766 4.5350 6.1797 H 0 0 0 0 0 0 1.0575 1.7052 5.8469 H 0 0 0 0 0 0 2.1377 1.1369 3.6999 H 0 0 0 0 0 0 -0.2039 4.1301 1.6835 H 0 0 0 0 0 0 -1.3113 4.7264 3.8272 H 0 0 0 0 0 0 1.4905 -1.1010 0.3739 H 0 0 0 0 0 0 1.3210 -0.4434 2.0005 H 0 0 0 0 0 0 -1.0464 -0.6558 1.9832 H 0 0 0 0 0 0 -0.6646 -2.0350 0.9520 H 0 0 0 0 0 0 -2.3186 -0.1174 -0.0088 H 0 0 0 0 0 0 -1.0357 -0.7289 -1.0538 H 0 0 0 0 0 0 -1.0413 1.8545 0.5318 H 0 0 0 0 0 0 -0.4596 1.5925 -1.1155 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 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00676831 > 3_R_6_2_5_4 > 11.7584 > 9.57558e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00676831-100 $$$$ ZINC00677033 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.1600 -8.5979 -2.7564 C 0 0 0 0 0 0 2.0327 -8.7047 -1.2286 C 0 0 0 0 0 0 1.0378 -9.8020 -0.8194 C 0 0 0 0 0 0 3.3952 -8.9073 -0.5649 C 0 0 0 0 0 0 4.1361 -10.0732 -0.8628 C 0 0 0 0 0 0 5.3925 -10.2972 -0.2733 C 0 0 0 0 0 0 5.9205 -9.3530 0.6228 C 0 0 0 0 0 0 5.1929 -8.1881 0.9279 C 0 0 0 0 0 0 3.9239 -7.9503 0.3399 C 0 0 0 0 0 0 3.1712 -6.8257 0.6053 O 0 0 0 0 0 0 3.6814 -5.8567 1.5215 C 0 0 0 0 0 0 2.6773 -4.7102 1.6610 C 0 0 0 0 0 0 2.9701 -3.7251 2.3355 O 0 0 0 0 0 0 1.5177 -4.8680 1.0008 N 0 0 0 0 0 0 0.3973 -4.0017 0.9113 C 0 0 0 0 0 0 0.1159 -2.9919 1.8648 C 0 0 0 0 0 0 -1.0228 -2.1756 1.7178 C 0 0 0 0 0 0 -1.8787 -2.3585 0.6164 C 0 0 0 0 0 0 -1.6267 -3.3806 -0.3182 C 0 0 0 0 0 0 -0.4901 -4.1998 -0.1694 C 0 0 0 0 0 0 -3.3182 -1.3065 0.4277 S 0 0 0 0 0 0 -3.7712 -0.9070 1.7682 O 0 0 0 0 0 0 -4.2429 -1.9546 -0.5146 O 0 0 0 0 0 0 -2.7030 0.1170 -0.3536 N 0 0 0 0 0 0 -2.6405 0.2177 -1.8198 C 0 0 0 0 0 0 -1.4337 -0.5119 -2.4362 C 0 0 0 0 0 0 -0.0641 -0.2718 -1.7708 C 0 0 0 0 0 0 0.1091 1.0871 -1.0714 C 0 0 0 0 0 0 -0.4951 1.1059 0.3444 C 0 0 0 0 0 0 -2.0315 1.1863 0.4063 C 0 0 0 0 0 0 2.5502 -9.5154 -3.1969 H 0 0 0 0 0 0 1.1933 -8.3967 -3.2185 H 0 0 0 0 0 0 2.8325 -7.7855 -3.0340 H 0 0 0 0 0 0 1.6067 -7.7618 -0.8893 H 0 0 0 0 0 0 1.3635 -10.7891 -1.1477 H 0 0 0 0 0 0 0.9212 -9.8357 0.2644 H 0 0 0 0 0 0 0.0527 -9.6207 -1.2499 H 0 0 0 0 0 0 3.7404 -10.8064 -1.5498 H 0 0 0 0 0 0 5.9496 -11.1927 -0.5087 H 0 0 0 0 0 0 6.8858 -9.5218 1.0778 H 0 0 0 0 0 0 5.6381 -7.4915 1.6212 H 0 0 0 0 0 0 4.6279 -5.4480 1.1646 H 0 0 0 0 0 0 3.8403 -6.2997 2.5057 H 0 0 0 0 0 0 1.4944 -5.7151 0.4506 H 0 0 0 0 0 0 0.7543 -2.8314 2.7211 H 0 0 0 0 0 0 -1.2452 -1.4052 2.4417 H 0 0 0 0 0 0 -2.3066 -3.5263 -1.1447 H 0 0 0 0 0 0 -0.3044 -4.9760 -0.8978 H 0 0 0 0 0 0 -2.6233 1.2690 -2.1082 H 0 0 0 0 0 0 -3.5643 -0.1801 -2.2428 H 0 0 0 0 0 0 -1.3692 -0.2038 -3.4805 H 0 0 0 0 0 0 -1.6305 -1.5827 -2.4731 H 0 0 0 0 0 0 0.1372 -1.0677 -1.0534 H 0 0 0 0 0 0 0.7069 -0.3810 -2.5345 H 0 0 0 0 0 0 1.1784 1.2797 -0.9757 H 0 0 0 0 0 0 -0.2848 1.9008 -1.6812 H 0 0 0 0 0 0 -0.0991 1.9737 0.8733 H 0 0 0 0 0 0 -0.1366 0.2464 0.9078 H 0 0 0 0 0 0 -2.3679 2.1527 0.0294 H 0 0 0 0 0 0 -2.3574 1.1517 1.4466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC00677033 > 7.19588 > 9.26787e-05 > 1 > ZINC00677033-101 $$$$ ZINC00679725 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2245 5.2340 -0.8934 C 0 0 0 0 0 0 -2.5526 4.6008 -0.5126 C 0 0 0 0 0 0 -3.7401 5.3363 -0.6921 C 0 0 0 0 0 0 -4.9840 4.7748 -0.3526 C 0 0 0 0 0 0 -5.0748 3.4690 0.1798 C 0 0 0 0 0 0 -3.8753 2.7429 0.3604 C 0 0 0 0 0 0 -2.6159 3.2871 0.0089 C 0 0 0 0 0 0 -1.3950 2.5812 0.1963 N 0 0 0 0 0 0 -1.1801 1.2610 0.3210 C 0 0 0 0 0 0 -2.0421 0.3923 0.2007 O 0 0 0 0 0 0 0.2609 0.8838 0.5151 C 0 0 0 0 0 0 1.1304 1.6849 1.2902 C 0 0 0 0 0 0 2.4757 1.3070 1.4666 C 0 0 0 0 0 0 2.9805 0.1259 0.8882 C 0 0 0 0 0 0 2.1025 -0.6863 0.1285 C 0 0 0 0 0 0 0.7565 -0.3102 -0.0501 C 0 0 0 0 0 0 4.3111 -0.1529 1.1234 O 0 0 0 0 0 0 4.9100 -1.3139 0.5564 C 0 0 0 0 0 0 5.2534 -1.0657 -0.9214 C 0 0 0 0 0 0 6.1719 -1.5972 1.3777 C 0 0 0 0 0 0 -6.3866 2.8850 0.5378 C 0 0 0 0 0 0 -7.4986 3.6307 0.5721 N 0 0 0 0 0 0 -8.4764 2.7757 0.9269 N 0 0 0 0 0 0 -9.7487 3.1147 1.0782 C 0 0 0 0 0 0 -10.4118 2.0056 1.4326 N 0 0 0 0 0 0 -9.4643 0.9489 1.4922 N 0 0 0 0 0 0 -8.2978 1.4616 1.1769 C 0 0 0 0 0 0 -6.5874 1.1414 0.9446 S 0 0 0 0 0 0 -10.3157 4.4803 0.8855 C 0 0 0 0 0 0 -0.7038 4.6188 -1.6281 H 0 0 0 0 0 0 -1.3664 6.2225 -1.3314 H 0 0 0 0 0 0 -0.5884 5.3470 -0.0153 H 0 0 0 0 0 0 -3.7072 6.3384 -1.0949 H 0 0 0 0 0 0 -5.8785 5.3616 -0.5058 H 0 0 0 0 0 0 -3.9294 1.7540 0.7874 H 0 0 0 0 0 0 -0.5566 3.1368 0.1779 H 0 0 0 0 0 0 0.7751 2.5854 1.7694 H 0 0 0 0 0 0 3.1332 1.9250 2.0608 H 0 0 0 0 0 0 2.4315 -1.6053 -0.3301 H 0 0 0 0 0 0 0.0973 -0.9438 -0.6276 H 0 0 0 0 0 0 4.2584 -2.1819 0.6598 H 0 0 0 0 0 0 5.7437 -1.9346 -1.3606 H 0 0 0 0 0 0 4.3653 -0.8559 -1.5163 H 0 0 0 0 0 0 5.9256 -0.2141 -1.0280 H 0 0 0 0 0 0 5.9216 -1.7678 2.4250 H 0 0 0 0 0 0 6.6911 -2.4834 1.0123 H 0 0 0 0 0 0 6.8673 -0.7584 1.3361 H 0 0 0 0 0 0 -10.1452 4.8135 -0.1379 H 0 0 0 0 0 0 -11.3884 4.4709 1.0782 H 0 0 0 0 0 0 -9.8412 5.1811 1.5718 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 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00679725 > 18.5238 > 0.000107103 > 1 > ZINC00679725-102 $$$$ ZINC00680098 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6263 4.5482 -0.5315 C 0 0 0 0 0 0 1.5057 3.3500 -0.3380 C 0 0 0 0 0 0 2.8686 3.3561 -0.1729 C 0 0 0 0 0 0 3.3295 2.0498 -0.0169 N 0 0 0 0 0 0 2.2549 1.1740 -0.0953 C 0 0 0 0 0 0 1.0950 1.9765 -0.2929 C 0 0 0 0 0 0 -0.1479 1.3105 -0.4017 C 0 0 0 0 0 0 -0.2506 -0.0953 -0.3100 C 0 0 0 0 0 0 0.9227 -0.8657 -0.1350 C 0 0 0 0 0 0 2.1740 -0.2304 -0.0203 C 0 0 0 0 0 0 -1.5981 -0.7446 -0.4463 C 0 0 0 0 0 0 -2.4494 -0.2585 -1.1877 O 0 0 0 0 0 0 -1.7798 -1.8162 0.3425 N 0 0 0 0 0 0 -2.9064 -2.6752 0.4476 C 0 0 0 0 0 0 -2.6905 -3.9647 0.9831 C 0 0 0 0 0 0 -3.7631 -4.8671 1.1267 C 0 0 0 0 0 0 -5.0600 -4.4780 0.7420 C 0 0 0 0 0 0 -5.2939 -3.1880 0.2313 C 0 0 0 0 0 0 -4.2205 -2.2874 0.0837 C 0 0 0 0 0 0 -6.4231 -5.6310 0.9142 S 0 0 0 0 0 0 -6.0379 -6.6687 1.8819 O 0 0 0 0 0 0 -7.6681 -4.8660 1.0733 O 0 0 0 0 0 0 -6.4880 -6.3878 -0.6362 N 0 0 0 0 0 0 -7.0213 -5.6763 -1.8008 C 0 0 0 0 0 0 -6.1083 -6.0789 -2.9612 C 0 0 0 0 0 0 -5.5967 -7.4587 -2.5552 C 0 0 0 0 0 0 -5.4690 -7.3607 -1.0340 C 0 0 0 0 0 0 4.7174 1.6698 0.1840 C 0 0 0 0 0 0 3.7945 4.5315 -0.1497 C 0 0 0 0 0 0 0.7598 5.2696 0.2748 H 0 0 0 0 0 0 0.8513 5.0526 -1.4713 H 0 0 0 0 0 0 -0.4283 4.2737 -0.5520 H 0 0 0 0 0 0 -1.0432 1.8935 -0.5630 H 0 0 0 0 0 0 0.8772 -1.9451 -0.1047 H 0 0 0 0 0 0 3.0699 -0.8168 0.1108 H 0 0 0 0 0 0 -0.9740 -2.0599 0.8937 H 0 0 0 0 0 0 -1.7007 -4.2777 1.2828 H 0 0 0 0 0 0 -3.6022 -5.8558 1.5317 H 0 0 0 0 0 0 -6.2976 -2.8944 -0.0396 H 0 0 0 0 0 0 -4.4324 -1.3002 -0.3001 H 0 0 0 0 0 0 -8.0489 -6.0017 -1.9681 H 0 0 0 0 0 0 -7.0346 -4.5978 -1.6415 H 0 0 0 0 0 0 -5.2733 -5.3805 -3.0329 H 0 0 0 0 0 0 -6.6250 -6.0833 -3.9216 H 0 0 0 0 0 0 -4.6584 -7.7254 -3.0427 H 0 0 0 0 0 0 -6.3368 -8.2177 -2.8135 H 0 0 0 0 0 0 -4.4828 -6.9901 -0.7533 H 0 0 0 0 0 0 -5.6298 -8.3149 -0.5299 H 0 0 0 0 0 0 5.2483 1.7093 -0.7674 H 0 0 0 0 0 0 5.1946 2.3493 0.8903 H 0 0 0 0 0 0 4.7855 0.6598 0.5868 H 0 0 0 0 0 0 4.1909 4.6921 0.8528 H 0 0 0 0 0 0 4.6338 4.3818 -0.8289 H 0 0 0 0 0 0 3.2848 5.4449 -0.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 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 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 27 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 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00680098 > 10.8405 > 4.22191e-05 > 1 > ZINC00680098-103 $$$$ ZINC00682141 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 2.3104 1.8345 2.6773 C 0 0 0 0 0 0 1.0713 1.1299 2.1078 C 0 0 0 0 0 0 0.1706 0.6154 3.2448 C 0 0 0 0 0 0 0.3130 2.0589 1.1416 C 0 0 0 0 0 0 -0.8246 1.3807 0.5392 N 0 0 0 0 0 0 -1.7653 1.9909 -0.1889 C 0 0 0 0 0 0 -1.7460 3.1991 -0.4255 O 0 0 0 0 0 0 -2.9045 1.1126 -0.6435 C 0 0 0 0 0 0 -2.6067 -0.1924 -1.1057 C 0 0 0 0 0 0 -3.6240 -1.0567 -1.5460 C 0 0 0 0 0 0 -4.9588 -0.6237 -1.5315 C 0 0 0 0 0 0 -5.2739 0.6733 -1.0898 C 0 0 0 0 0 0 -4.2596 1.5654 -0.6558 C 0 0 0 0 0 0 -4.5653 2.8811 -0.1885 N 0 0 0 0 0 0 -5.6910 3.6099 -0.2804 C 0 0 0 0 0 0 -6.6867 3.2837 -0.9262 O 0 0 0 0 0 0 -5.6479 4.9627 0.3885 C 0 0 0 0 0 0 -6.2035 6.0537 -0.3192 C 0 0 0 0 0 0 -6.2308 7.3467 0.2339 C 0 0 0 0 0 0 -5.7157 7.5647 1.5219 C 0 0 0 0 0 0 -5.1760 6.4900 2.2496 C 0 0 0 0 0 0 -5.1234 5.1884 1.7006 C 0 0 0 0 0 0 -4.6227 4.2075 2.4865 N 0 0 0 0 0 0 -5.5233 3.1685 2.9716 C 0 0 0 0 0 0 -3.0335 4.1795 3.1856 S 0 0 0 0 0 0 -3.1852 4.7071 4.5467 O 0 0 0 0 0 0 -2.5334 2.8203 2.9458 O 0 0 0 0 0 0 -2.0565 5.3547 2.1970 C 0 0 0 0 0 0 2.0341 2.7115 3.2641 H 0 0 0 0 0 0 2.8802 1.1683 3.3259 H 0 0 0 0 0 0 2.9785 2.1646 1.8810 H 0 0 0 0 0 0 1.4221 0.2653 1.5420 H 0 0 0 0 0 0 0.7244 -0.0321 3.9250 H 0 0 0 0 0 0 -0.2344 1.4412 3.8315 H 0 0 0 0 0 0 -0.6750 0.0393 2.8693 H 0 0 0 0 0 0 0.9749 2.4066 0.3465 H 0 0 0 0 0 0 -0.0341 2.9470 1.6734 H 0 0 0 0 0 0 -0.9686 0.4097 0.7643 H 0 0 0 0 0 0 -1.5841 -0.5399 -1.1379 H 0 0 0 0 0 0 -3.3812 -2.0499 -1.8963 H 0 0 0 0 0 0 -5.7468 -1.2841 -1.8637 H 0 0 0 0 0 0 -6.3156 0.9547 -1.0910 H 0 0 0 0 0 0 -3.7991 3.3607 0.2629 H 0 0 0 0 0 0 -6.6181 5.8931 -1.3052 H 0 0 0 0 0 0 -6.6586 8.1661 -0.3264 H 0 0 0 0 0 0 -5.7480 8.5524 1.9587 H 0 0 0 0 0 0 -4.8100 6.6680 3.2515 H 0 0 0 0 0 0 -5.2228 2.1957 2.5808 H 0 0 0 0 0 0 -5.4777 3.1172 4.0602 H 0 0 0 0 0 0 -6.5612 3.3496 2.6890 H 0 0 0 0 0 0 -2.4245 6.3635 2.3612 H 0 0 0 0 0 0 -1.0211 5.2911 2.5220 H 0 0 0 0 0 0 -2.1232 5.0960 1.1439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 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 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 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00682141 > -26.7603 > 7.58563e-05 > 1 > ZINC00682141-104 $$$$ ZINC00684919 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.3708 2.2696 2.5073 C 0 0 0 0 0 0 7.5037 2.1262 1.2545 C 0 0 0 0 0 0 6.3569 1.3495 1.5601 O 0 0 0 0 0 0 5.3373 1.3271 0.6922 C 0 0 0 0 0 0 5.3001 1.9364 -0.3773 O 0 0 0 0 0 0 4.1862 0.4272 1.1602 C 0 0 0 0 0 0 2.9421 0.6815 0.4141 N 0 0 0 0 0 0 2.5287 -0.2655 -0.5827 C 0 0 0 0 0 0 3.5013 -0.8430 -1.4334 C 0 0 0 0 0 0 3.1321 -1.7676 -2.4274 C 0 0 0 0 0 0 1.7839 -2.1322 -2.5831 C 0 0 0 0 0 0 0.8053 -1.5731 -1.7424 C 0 0 0 0 0 0 1.1647 -0.6461 -0.7412 C 0 0 0 0 0 0 0.0729 -0.0831 0.1586 C 0 0 0 0 0 0 -0.1543 1.4288 -0.0409 C 0 0 0 0 0 0 1.1309 2.2458 -0.2874 C 0 0 2 0 0 0 1.4838 2.0527 -1.3022 H 0 0 0 0 0 0 2.2533 1.8198 0.6828 C 0 0 0 0 0 0 2.5049 2.5262 1.6664 O 0 0 0 0 0 0 0.7638 4.0340 -0.2534 S 0 0 0 0 0 0 2.3474 4.6104 -0.7490 C 0 0 0 0 0 0 3.3271 4.8199 0.1300 N 0 0 0 0 0 0 3.2972 4.6053 1.1141 H 0 0 0 0 0 0 4.3806 5.1609 -0.6244 C 0 0 0 0 0 0 4.0512 5.2201 -1.9225 N 0 0 0 0 0 0 2.7172 4.8555 -2.0035 N 0 0 0 0 0 0 5.7216 5.4100 -0.0951 C 0 0 0 0 0 0 5.9195 5.6402 1.2858 C 0 0 0 0 0 0 7.2154 5.8519 1.7963 C 0 0 0 0 0 0 8.3286 5.8296 0.9322 C 0 0 0 0 0 0 8.1380 5.6027 -0.4458 C 0 0 0 0 0 0 6.8415 5.3934 -0.9551 C 0 0 0 0 0 0 9.7223 6.0561 1.4798 C 0 0 0 0 0 0 9.2584 2.8651 2.2937 H 0 0 0 0 0 0 7.8210 2.7663 3.3068 H 0 0 0 0 0 0 8.6977 1.2963 2.8734 H 0 0 0 0 0 0 8.0666 1.6473 0.4525 H 0 0 0 0 0 0 7.2084 3.1129 0.8982 H 0 0 0 0 0 0 4.0187 0.5921 2.2251 H 0 0 0 0 0 0 4.4852 -0.6150 1.0537 H 0 0 0 0 0 0 4.5423 -0.5659 -1.3538 H 0 0 0 0 0 0 3.8848 -2.1911 -3.0768 H 0 0 0 0 0 0 1.4999 -2.8395 -3.3491 H 0 0 0 0 0 0 -0.2273 -1.8641 -1.8724 H 0 0 0 0 0 0 0.3517 -0.2858 1.1939 H 0 0 0 0 0 0 -0.8649 -0.6181 0.0026 H 0 0 0 0 0 0 -0.7981 1.5670 -0.9102 H 0 0 0 0 0 0 -0.7083 1.8295 0.8089 H 0 0 0 0 0 0 5.0798 5.6616 1.9637 H 0 0 0 0 0 0 7.3497 6.0316 2.8534 H 0 0 0 0 0 0 8.9821 5.5876 -1.1204 H 0 0 0 0 0 0 6.7044 5.2117 -2.0121 H 0 0 0 0 0 0 9.9691 7.1177 1.4507 H 0 0 0 0 0 0 9.7967 5.7139 2.5124 H 0 0 0 0 0 0 10.4643 5.5149 0.8921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 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 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC00684919 > 16_R_20_18_15_17 > -16.597 > 9.82798e-05 > 1 > 16_R_20_18_15_17 > 16_R_20_18_15_17 > ZINC00684919-105 $$$$ ZINC00685659 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.9465 7.2945 -2.8755 C 0 0 0 0 0 0 -0.1557 6.1106 -2.3588 C 0 0 0 0 0 0 -0.8143 5.0531 -1.6997 C 0 0 0 0 0 0 -0.0804 3.9497 -1.2247 C 0 0 0 0 0 0 1.3180 3.8932 -1.4013 C 0 0 0 0 0 0 1.9729 4.9494 -2.0716 C 0 0 0 0 0 0 1.2401 6.0542 -2.5461 C 0 0 0 0 0 0 2.0204 2.8405 -0.9376 N 0 0 0 0 0 0 2.7383 1.9970 -1.8929 C 0 0 0 0 0 0 2.1056 0.6280 -2.1537 C 0 0 0 0 0 0 1.5536 0.4151 -3.2324 O 0 0 0 0 0 0 2.2184 -0.2931 -1.1856 N 0 0 0 0 0 0 1.8349 -1.5881 -1.3196 N 0 0 0 0 0 0 2.0411 -2.4304 -0.3652 C 0 0 0 0 0 0 2.7024 -2.0582 0.9511 C 0 0 0 0 0 0 1.7434 -1.3551 1.9385 C 0 0 0 0 0 0 0.6170 -2.2129 2.5523 C 0 0 0 0 0 0 -0.4876 -2.6161 1.5542 C 0 0 0 0 0 0 -0.4100 -4.0684 1.0445 C 0 0 0 0 0 0 0.9764 -4.5734 0.5960 C 0 0 0 0 0 0 1.6123 -3.8578 -0.6156 C 0 0 0 0 0 0 2.1067 2.4044 0.7415 S 0 0 0 0 0 0 0.7471 2.0029 1.1270 O 0 0 0 0 0 0 3.2326 1.4627 0.8615 O 0 0 0 0 0 0 2.5287 3.9501 1.5425 C 0 0 0 0 0 0 3.8827 4.2978 1.7157 C 0 0 0 0 0 0 4.2142 5.5232 2.3288 C 0 0 0 0 0 0 3.1921 6.3933 2.7612 C 0 0 0 0 0 0 1.8383 6.0418 2.5828 C 0 0 0 0 0 0 1.5042 4.8164 1.9718 C 0 0 0 0 0 0 -1.8249 7.4768 -2.2557 H 0 0 0 0 0 0 -0.3398 8.2005 -2.8732 H 0 0 0 0 0 0 -1.2799 7.1064 -3.8964 H 0 0 0 0 0 0 -1.8854 5.0773 -1.5605 H 0 0 0 0 0 0 -0.6004 3.1404 -0.7316 H 0 0 0 0 0 0 3.0428 4.9233 -2.2169 H 0 0 0 0 0 0 1.7546 6.8559 -3.0557 H 0 0 0 0 0 0 3.7654 1.8519 -1.5585 H 0 0 0 0 0 0 2.8217 2.4979 -2.8580 H 0 0 0 0 0 0 2.6384 -0.0345 -0.2996 H 0 0 0 0 0 0 3.1524 -2.9348 1.4151 H 0 0 0 0 0 0 3.5483 -1.3973 0.7602 H 0 0 0 0 0 0 1.2979 -0.4827 1.4631 H 0 0 0 0 0 0 2.3443 -0.9574 2.7570 H 0 0 0 0 0 0 0.1491 -1.6089 3.3312 H 0 0 0 0 0 0 1.0209 -3.0809 3.0735 H 0 0 0 0 0 0 -0.5110 -1.9202 0.7141 H 0 0 0 0 0 0 -1.4570 -2.4905 2.0385 H 0 0 0 0 0 0 -1.1223 -4.1930 0.2277 H 0 0 0 0 0 0 -0.7619 -4.7261 1.8404 H 0 0 0 0 0 0 0.8587 -5.6221 0.3208 H 0 0 0 0 0 0 1.6632 -4.5959 1.4406 H 0 0 0 0 0 0 0.9286 -3.9036 -1.4652 H 0 0 0 0 0 0 2.4937 -4.4234 -0.9183 H 0 0 0 0 0 0 4.6559 3.6232 1.3780 H 0 0 0 0 0 0 5.2508 5.7960 2.4668 H 0 0 0 0 0 0 3.4469 7.3333 3.2303 H 0 0 0 0 0 0 1.0564 6.7112 2.9121 H 0 0 0 0 0 0 0.4709 4.5368 1.8229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC00685659 > -2.28984 > 4.66612e-05 > 1 > ZINC00685659-106 $$$$ ZINC00687516 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.2750 1.2426 1.1818 C 0 0 0 0 0 0 -6.1677 0.4481 -0.0349 N 0 0 0 0 0 0 -7.1346 -0.2217 -0.7078 C 0 0 0 0 0 0 -6.6663 -0.8472 -1.7938 N 0 0 0 0 0 0 -5.3210 -0.5779 -1.8419 N 0 0 0 0 0 0 -5.0747 0.1912 -0.7822 C 0 0 0 0 0 0 -3.4767 0.8226 -0.3729 S 0 0 0 0 0 0 -2.5328 0.1966 -1.8085 C 0 0 0 0 0 0 -1.0507 0.5736 -1.8180 C 0 0 0 0 0 0 -0.3778 0.3056 -2.8098 O 0 0 0 0 0 0 -0.5809 1.1895 -0.7186 N 0 0 0 0 0 0 0.7251 1.6648 -0.4157 C 0 0 0 0 0 0 1.8822 1.3241 -1.1553 C 0 0 0 0 0 0 3.1384 1.8316 -0.7755 C 0 0 0 0 0 0 3.2568 2.6765 0.3439 C 0 0 0 0 0 0 2.1105 3.0207 1.1007 C 0 0 0 0 0 0 0.8579 2.5060 0.7101 C 0 0 0 0 0 0 2.1297 3.8359 2.2116 O 0 0 0 0 0 0 3.3766 4.3767 2.6235 C 0 0 0 0 0 0 -8.5549 -0.3037 -0.3557 C 0 0 0 0 0 0 -9.5802 -0.9612 -0.9965 C 0 0 0 0 0 0 -10.7613 -0.7099 -0.2260 C 0 0 0 0 0 0 -12.1278 -1.0611 -0.2947 C 0 0 0 0 0 0 -13.0362 -0.6083 0.6861 C 0 0 0 0 0 0 -12.5986 0.2036 1.7545 C 0 0 0 0 0 0 -11.2352 0.5755 1.8552 C 0 0 0 0 0 0 -10.3557 0.1068 0.8603 C 0 0 0 0 0 0 -9.0008 0.3466 0.7662 O 0 0 0 0 0 0 -10.7123 1.3637 2.8598 O 0 0 0 0 0 0 -11.5945 1.8397 3.8650 C 0 0 0 0 0 0 -6.9718 2.0658 1.0218 H 0 0 0 0 0 0 -6.6420 0.6179 1.9965 H 0 0 0 0 0 0 -5.3131 1.6598 1.4755 H 0 0 0 0 0 0 -2.9849 0.5741 -2.7265 H 0 0 0 0 0 0 -2.6047 -0.8911 -1.8412 H 0 0 0 0 0 0 -1.2933 1.3699 -0.0260 H 0 0 0 0 0 0 1.8363 0.6714 -2.0141 H 0 0 0 0 0 0 4.0159 1.5681 -1.3475 H 0 0 0 0 0 0 4.2382 3.0440 0.6013 H 0 0 0 0 0 0 -0.0108 2.7741 1.2929 H 0 0 0 0 0 0 3.8135 5.0071 1.8478 H 0 0 0 0 0 0 3.2252 4.9980 3.5060 H 0 0 0 0 0 0 4.0832 3.5901 2.8917 H 0 0 0 0 0 0 -9.4951 -1.5461 -1.8999 H 0 0 0 0 0 0 -12.4768 -1.6820 -1.1070 H 0 0 0 0 0 0 -14.0795 -0.8858 0.6195 H 0 0 0 0 0 0 -13.3276 0.5273 2.4823 H 0 0 0 0 0 0 -12.0521 1.0170 4.4161 H 0 0 0 0 0 0 -11.0340 2.4427 4.5793 H 0 0 0 0 0 0 -12.3765 2.4720 3.4424 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 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 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 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 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00687516 > 10.3827 > 0.00012138 > 1 > ZINC00687516-107 $$$$ ZINC00696107 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.7255 -1.9371 -1.7032 C 0 0 0 0 0 0 1.6323 -1.6856 -0.6460 C 0 0 0 0 0 0 1.8378 -2.7069 0.4938 C 0 0 0 0 0 0 0.2474 -1.9508 -1.2686 C 0 0 0 0 0 0 1.7087 -0.2253 -0.1644 C 0 0 0 0 0 0 1.5397 0.8254 -1.0950 C 0 0 0 0 0 0 1.6033 2.1716 -0.6891 C 0 0 0 0 0 0 1.8370 2.5086 0.6567 C 0 0 0 0 0 0 2.0075 1.4641 1.5963 C 0 0 0 0 0 0 1.9439 0.1170 1.1892 C 0 0 0 0 0 0 1.8837 3.8498 0.9669 O 0 0 0 0 0 0 2.1097 4.2171 2.3283 C 0 0 0 0 0 0 2.1195 5.7423 2.4553 C 0 0 0 0 0 0 2.3725 6.2576 3.5423 O 0 0 0 0 0 0 1.8551 6.4257 1.3288 N 0 0 0 0 0 0 1.7989 7.8271 1.1083 C 0 0 0 0 0 0 1.9170 8.2786 -0.2249 C 0 0 0 0 0 0 1.8618 9.6553 -0.5199 C 0 0 0 0 0 0 1.6860 10.5855 0.5217 C 0 0 0 0 0 0 1.5359 10.1480 1.8506 C 0 0 0 0 0 0 1.5936 8.7715 2.1450 C 0 0 0 0 0 0 1.6258 12.3381 0.1495 S 0 0 0 0 0 0 1.2432 12.4979 -1.2609 O 0 0 0 0 0 0 0.8675 13.0117 1.2134 O 0 0 0 0 0 0 3.2706 12.8534 0.2924 N 0 0 0 0 0 0 3.8733 12.9808 1.6312 C 0 0 0 0 0 0 4.7828 11.7781 1.9469 C 0 0 0 0 0 0 5.7366 11.5967 0.9076 O 0 0 0 0 0 0 5.1193 11.3209 -0.3431 C 0 0 0 0 0 0 4.2316 12.5051 -0.7683 C 0 0 0 0 0 0 3.7177 -1.7381 -1.2964 H 0 0 0 0 0 0 2.7150 -2.9710 -2.0499 H 0 0 0 0 0 0 2.6017 -1.3050 -2.5823 H 0 0 0 0 0 0 1.0763 -2.6059 1.2680 H 0 0 0 0 0 0 1.7786 -3.7308 0.1233 H 0 0 0 0 0 0 2.8162 -2.5962 0.9630 H 0 0 0 0 0 0 0.0578 -1.3190 -2.1361 H 0 0 0 0 0 0 0.1503 -2.9851 -1.6002 H 0 0 0 0 0 0 -0.5493 -1.7617 -0.5481 H 0 0 0 0 0 0 1.3583 0.6068 -2.1365 H 0 0 0 0 0 0 1.4703 2.9539 -1.4214 H 0 0 0 0 0 0 2.1895 1.6648 2.6408 H 0 0 0 0 0 0 2.0807 -0.6393 1.9460 H 0 0 0 0 0 0 1.3223 3.8212 2.9714 H 0 0 0 0 0 0 3.0698 3.8338 2.6770 H 0 0 0 0 0 0 1.7355 5.8242 0.5254 H 0 0 0 0 0 0 2.0567 7.5743 -1.0325 H 0 0 0 0 0 0 1.9541 10.0053 -1.5378 H 0 0 0 0 0 0 1.3775 10.8709 2.6376 H 0 0 0 0 0 0 1.4684 8.4627 3.1725 H 0 0 0 0 0 0 4.4633 13.8974 1.6570 H 0 0 0 0 0 0 3.0998 13.0921 2.3918 H 0 0 0 0 0 0 4.2037 10.8648 2.0819 H 0 0 0 0 0 0 5.3133 11.9500 2.8837 H 0 0 0 0 0 0 4.5459 10.3963 -0.2788 H 0 0 0 0 0 0 5.8971 11.1536 -1.0886 H 0 0 0 0 0 0 3.7117 12.2850 -1.7012 H 0 0 0 0 0 0 4.8583 13.3756 -0.9642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC00696107 > -3.8171 > 9.50366e-05 > 1 > ZINC00696107-108 $$$$ ZINC00702251 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.2935 2.3006 -3.7179 C 0 0 0 0 0 0 -0.6484 1.7395 -2.3336 C 0 0 0 0 0 0 -1.2814 2.7759 -1.3816 C 0 0 1 0 0 0 -0.6096 3.6354 -1.4177 H 0 0 0 0 0 0 -2.6702 3.2833 -1.8264 C 0 0 0 0 0 0 -3.1342 4.4445 -0.9360 C 0 0 0 0 0 0 -3.1064 4.0335 0.5412 C 0 0 0 0 0 0 -1.7350 3.4589 0.9473 C 0 0 0 0 0 0 -1.3231 2.3573 0.0498 N 0 0 1 0 0 0 -1.6135 0.7124 0.5948 S 0 0 0 0 0 0 -0.8456 -0.2163 -0.2464 O 0 0 0 0 0 0 -1.4143 0.7022 2.0520 O 0 0 0 0 0 0 -3.3592 0.4355 0.2835 C 0 0 0 0 0 0 -4.3001 0.7197 1.2915 C 0 0 0 0 0 0 -5.6713 0.5005 1.0529 C 0 0 0 0 0 0 -6.1081 -0.0050 -0.1913 C 0 0 0 0 0 0 -5.1503 -0.3214 -1.1865 C 0 0 0 0 0 0 -3.7790 -0.1055 -0.9461 C 0 0 0 0 0 0 -7.5025 -0.2100 -0.3588 N 0 0 0 0 0 0 -8.2251 -0.3203 -1.4864 C 0 0 0 0 0 0 -7.7629 -0.2443 -2.6229 O 0 0 0 0 0 0 -9.7270 -0.5369 -1.2934 C 0 0 0 0 0 0 -10.0464 -0.4513 0.0943 O 0 0 0 0 0 0 -11.3602 -0.7266 0.3646 C 0 0 0 0 0 0 -12.3173 0.3140 0.3655 C 0 0 0 0 0 0 -13.6694 0.0210 0.6377 C 0 0 0 0 0 0 -14.0649 -1.2998 0.9195 C 0 0 0 0 0 0 -13.1093 -2.3326 0.9371 C 0 0 0 0 0 0 -11.7548 -2.0502 0.6660 C 0 0 0 0 0 0 -10.7336 -3.1715 0.7005 C 0 0 0 0 0 0 -11.9056 1.7453 0.0774 C 0 0 0 0 0 0 0.2258 1.5483 -4.3121 H 0 0 0 0 0 0 -1.1804 2.5976 -4.2766 H 0 0 0 0 0 0 0.3641 3.1666 -3.6379 H 0 0 0 0 0 0 0.2722 1.3616 -1.8863 H 0 0 0 0 0 0 -1.3076 0.8836 -2.4663 H 0 0 0 0 0 0 -2.6387 3.6298 -2.8589 H 0 0 0 0 0 0 -3.4009 2.4763 -1.8022 H 0 0 0 0 0 0 -2.4804 5.3042 -1.0879 H 0 0 0 0 0 0 -4.1377 4.7616 -1.2213 H 0 0 0 0 0 0 -3.8918 3.3042 0.7276 H 0 0 0 0 0 0 -3.3435 4.8940 1.1679 H 0 0 0 0 0 0 -1.7542 3.1243 1.9846 H 0 0 0 0 0 0 -0.9783 4.2430 0.9046 H 0 0 0 0 0 0 -3.9611 1.1084 2.2408 H 0 0 0 0 0 0 -6.3827 0.7296 1.8333 H 0 0 0 0 0 0 -5.4435 -0.7417 -2.1373 H 0 0 0 0 0 0 -3.0473 -0.3561 -1.6988 H 0 0 0 0 0 0 -8.0735 -0.2252 0.4755 H 0 0 0 0 0 0 -10.2720 0.2178 -1.8613 H 0 0 0 0 0 0 -9.9967 -1.5137 -1.6971 H 0 0 0 0 0 0 -14.4094 0.8081 0.6340 H 0 0 0 0 0 0 -15.1019 -1.5200 1.1284 H 0 0 0 0 0 0 -13.4220 -3.3421 1.1618 H 0 0 0 0 0 0 -9.8011 -2.8323 1.1522 H 0 0 0 0 0 0 -11.0975 -4.0172 1.2844 H 0 0 0 0 0 0 -10.5212 -3.5203 -0.3099 H 0 0 0 0 0 0 -11.8645 1.9169 -0.9981 H 0 0 0 0 0 0 -12.6149 2.4514 0.5095 H 0 0 0 0 0 0 -10.9238 1.9603 0.4997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 31 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC00702251 > 3_S_9_5_2_4 > 3.30269 > 0.000141761 > 1 > 3_S_9_5_2_4 > 9_R_10_3_8 > 3_S_9_5_2_4 > 9_R_10_3_8 > ZINC00702251-109 $$$$ ZINC00702255 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.5042 2.7485 -3.8466 C 0 0 0 0 0 0 -0.7432 2.0211 -2.5158 C 0 0 0 0 0 0 -1.3168 2.9238 -1.4035 C 0 0 1 0 0 0 -0.6629 3.7976 -1.3877 H 0 0 0 0 0 0 -2.7433 3.4460 -1.6804 C 0 0 0 0 0 0 -3.1550 4.4838 -0.6269 C 0 0 0 0 0 0 -3.0076 3.9040 0.7850 C 0 0 0 0 0 0 -1.6005 3.3190 1.0171 C 0 0 0 0 0 0 -1.2421 2.3400 -0.0326 N 0 0 1 0 0 0 -1.4648 0.6361 0.3342 S 0 0 0 0 0 0 -0.7496 -0.1691 -0.6657 O 0 0 0 0 0 0 -1.1543 0.4608 1.7612 O 0 0 0 0 0 0 -3.2248 0.3554 0.1231 C 0 0 0 0 0 0 -4.0898 0.4975 1.2248 C 0 0 0 0 0 0 -5.4719 0.2750 1.0646 C 0 0 0 0 0 0 -5.9952 -0.0918 -0.1947 C 0 0 0 0 0 0 -5.1119 -0.2674 -1.2885 C 0 0 0 0 0 0 -3.7295 -0.0484 -1.1271 C 0 0 0 0 0 0 -7.3954 -0.3089 -0.2819 N 0 0 0 0 0 0 -8.1997 -0.2903 -1.3582 C 0 0 0 0 0 0 -7.8253 -0.0598 -2.5061 O 0 0 0 0 0 0 -9.6820 -0.5612 -1.0899 C 0 0 0 0 0 0 -9.9030 -0.6802 0.3159 O 0 0 0 0 0 0 -11.1853 -0.9282 0.7527 C 0 0 0 0 0 0 -12.3069 -1.0705 -0.1004 C 0 0 0 0 0 0 -13.5855 -1.3236 0.4346 C 0 0 0 0 0 0 -13.7702 -1.4399 1.8338 C 0 0 0 0 0 0 -12.6520 -1.2976 2.6767 C 0 0 0 0 0 0 -11.3745 -1.0448 2.1429 C 0 0 0 0 0 0 -14.9818 -1.6857 2.4406 O 0 0 0 0 0 0 -16.1268 -1.8383 1.6146 C 0 0 0 0 0 0 -0.0208 2.0834 -4.5627 H 0 0 0 0 0 0 -1.4358 3.0872 -4.2987 H 0 0 0 0 0 0 0.1444 3.6147 -3.7140 H 0 0 0 0 0 0 0.2147 1.6159 -2.1862 H 0 0 0 0 0 0 -1.3976 1.1709 -2.6993 H 0 0 0 0 0 0 -2.7964 3.9113 -2.6642 H 0 0 0 0 0 0 -3.4576 2.6243 -1.6975 H 0 0 0 0 0 0 -2.5279 5.3709 -0.7244 H 0 0 0 0 0 0 -4.1821 4.8077 -0.7972 H 0 0 0 0 0 0 -3.7653 3.1392 0.9419 H 0 0 0 0 0 0 -3.2088 4.6795 1.5250 H 0 0 0 0 0 0 -1.5349 2.8653 2.0061 H 0 0 0 0 0 0 -0.8613 4.1208 1.0112 H 0 0 0 0 0 0 -3.6848 0.7810 2.1854 H 0 0 0 0 0 0 -6.1245 0.3950 1.9173 H 0 0 0 0 0 0 -5.4710 -0.5809 -2.2578 H 0 0 0 0 0 0 -3.0539 -0.1921 -1.9564 H 0 0 0 0 0 0 -7.8980 -0.4456 0.5840 H 0 0 0 0 0 0 -10.2657 0.2626 -1.5037 H 0 0 0 0 0 0 -9.9640 -1.4808 -1.6049 H 0 0 0 0 0 0 -12.2178 -0.9904 -1.1728 H 0 0 0 0 0 0 -14.4108 -1.4247 -0.2530 H 0 0 0 0 0 0 -12.7783 -1.3842 3.7459 H 0 0 0 0 0 0 -10.5319 -0.9399 2.8101 H 0 0 0 0 0 0 -16.3258 -0.9340 1.0380 H 0 0 0 0 0 0 -16.0184 -2.6848 0.9353 H 0 0 0 0 0 0 -16.9988 -2.0281 2.2403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 8 44 1 0 0 0 9 10 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00702255 > 3_S_9_5_2_4 > 6.0137 > 6.75834e-05 > 1 > 3_S_9_5_2_4 > 9_R_10_3_8 > 3_S_9_5_2_4 > 9_R_10_3_8 > ZINC00702255-110 $$$$ ZINC00702494 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.7817 -0.3668 -4.9181 C 0 0 0 0 0 0 7.7888 -1.5385 -5.0354 C 0 0 1 0 0 0 8.3104 -2.4625 -5.2864 H 0 0 0 0 0 0 7.0944 -1.8061 -3.6901 C 0 0 0 0 0 0 7.7691 -1.9424 -2.6706 O 0 0 0 0 0 0 5.7525 -1.8621 -3.7293 N 0 0 0 0 0 0 4.8198 -2.0830 -2.6825 C 0 0 0 0 0 0 5.1564 -2.7120 -1.4579 C 0 0 0 0 0 0 4.1734 -2.9092 -0.4680 C 0 0 0 0 0 0 2.8540 -2.4772 -0.6968 C 0 0 0 0 0 0 2.5026 -1.8746 -1.9192 C 0 0 0 0 0 0 3.4852 -1.6804 -2.9102 C 0 0 0 0 0 0 1.6088 -2.7105 0.5706 S 0 0 0 0 0 0 2.0201 -3.8339 1.4253 O 0 0 0 0 0 0 0.2861 -2.7025 -0.0718 O 0 0 0 0 0 0 1.7296 -1.2643 1.5227 N 0 0 0 0 0 0 1.1465 -0.0048 1.0195 C 0 0 0 0 0 0 2.2308 0.9389 0.4683 C 0 0 0 0 0 0 3.3373 1.1769 1.5026 C 0 0 0 0 0 0 3.9306 -0.1664 1.9433 C 0 0 0 0 0 0 2.8398 -1.1094 2.4841 C 0 0 0 0 0 0 6.7860 -1.2337 -6.0083 O 0 0 0 0 0 0 7.0322 -1.4399 -7.3504 C 0 0 0 0 0 0 8.2765 -1.8572 -7.8881 C 0 0 0 0 0 0 8.4283 -2.0404 -9.2769 C 0 0 0 0 0 0 7.3437 -1.8110 -10.1439 C 0 0 0 0 0 0 6.1052 -1.3976 -9.6186 C 0 0 0 0 0 0 5.9527 -1.2142 -8.2315 C 0 0 0 0 0 0 4.7533 -0.8229 -7.7374 F 0 0 0 0 0 0 8.2752 0.5425 -4.5933 H 0 0 0 0 0 0 9.5630 -0.5869 -4.1895 H 0 0 0 0 0 0 9.2706 -0.1485 -5.8660 H 0 0 0 0 0 0 5.3781 -1.6475 -4.6442 H 0 0 0 0 0 0 6.1596 -3.0588 -1.2587 H 0 0 0 0 0 0 4.4234 -3.3866 0.4683 H 0 0 0 0 0 0 1.4815 -1.5632 -2.0852 H 0 0 0 0 0 0 3.2043 -1.2135 -3.8435 H 0 0 0 0 0 0 0.6156 0.4801 1.8395 H 0 0 0 0 0 0 0.3963 -0.2139 0.2558 H 0 0 0 0 0 0 1.7799 1.8896 0.1818 H 0 0 0 0 0 0 2.6632 0.5221 -0.4411 H 0 0 0 0 0 0 4.1164 1.8141 1.0831 H 0 0 0 0 0 0 2.9304 1.7037 2.3667 H 0 0 0 0 0 0 4.4465 -0.6313 1.1036 H 0 0 0 0 0 0 4.6887 -0.0037 2.7103 H 0 0 0 0 0 0 2.4350 -0.7111 3.4151 H 0 0 0 0 0 0 3.2642 -2.0832 2.7318 H 0 0 0 0 0 0 9.1345 -2.0397 -7.2604 H 0 0 0 0 0 0 9.3808 -2.3572 -9.6779 H 0 0 0 0 0 0 7.4601 -1.9516 -11.2091 H 0 0 0 0 0 0 5.2667 -1.2204 -10.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 22 1 0 0 0 4 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC00702494 > 2_S_22_4_1_3 > 6.45294 > 0.000142476 > 1 > 2_S_22_4_1_3 > 2_S_22_4_1_3 > ZINC00702494-111 $$$$ ZINC00702496 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5099 -3.1604 10.1275 C 0 0 0 0 0 0 -1.4048 -2.4563 9.0967 C 0 0 0 0 0 0 -1.4521 -0.9389 9.3246 C 0 0 0 0 0 0 -2.3347 -0.2343 8.2808 C 0 0 0 0 0 0 -3.6837 -0.8293 8.2191 N 0 0 0 0 0 0 -3.7317 -2.2985 8.0840 C 0 0 0 0 0 0 -2.8428 -2.9925 9.1293 C 0 0 0 0 0 0 -4.9507 0.0991 7.4892 S 0 0 0 0 0 0 -4.7863 1.4922 7.9301 O 0 0 0 0 0 0 -6.2124 -0.6205 7.7163 O 0 0 0 0 0 0 -4.5479 0.0040 5.7453 C 0 0 0 0 0 0 -5.0116 -1.0819 4.9802 C 0 0 0 0 0 0 -4.6836 -1.1653 3.6124 C 0 0 0 0 0 0 -3.8875 -0.1614 3.0063 C 0 0 0 0 0 0 -3.4457 0.9333 3.7821 C 0 0 0 0 0 0 -3.7704 1.0155 5.1509 C 0 0 0 0 0 0 -3.5326 -0.1707 1.6317 N 0 0 0 0 0 0 -3.4951 -1.1921 0.7597 C 0 0 0 0 0 0 -3.7667 -2.3581 1.0406 O 0 0 0 0 0 0 -3.0491 -0.8372 -0.6679 C 0 0 1 0 0 0 -2.1020 -1.3574 -0.8118 H 0 0 0 0 0 0 -4.0920 -1.3116 -1.6975 C 0 0 0 0 0 0 -2.8723 0.5818 -0.7569 O 0 0 0 0 0 0 -2.1063 1.1203 -1.7692 C 0 0 0 0 0 0 -1.3890 0.3653 -2.7320 C 0 0 0 0 0 0 -0.6291 1.0151 -3.7249 C 0 0 0 0 0 0 -0.5745 2.4195 -3.7688 C 0 0 0 0 0 0 -1.2815 3.1767 -2.8184 C 0 0 0 0 0 0 -2.0413 2.5278 -1.8259 C 0 0 0 0 0 0 0.1564 3.0402 -4.7230 F 0 0 0 0 0 0 -0.8770 -3.0085 11.1433 H 0 0 0 0 0 0 -0.4708 -4.2350 9.9462 H 0 0 0 0 0 0 0.5125 -2.7836 10.0844 H 0 0 0 0 0 0 -0.9883 -2.6444 8.1058 H 0 0 0 0 0 0 -0.4452 -0.5210 9.2900 H 0 0 0 0 0 0 -1.8375 -0.7254 10.3230 H 0 0 0 0 0 0 -1.8756 -0.2903 7.2932 H 0 0 0 0 0 0 -2.4136 0.8245 8.5318 H 0 0 0 0 0 0 -4.7604 -2.6429 8.2000 H 0 0 0 0 0 0 -3.4194 -2.5745 7.0762 H 0 0 0 0 0 0 -2.8478 -4.0688 8.9525 H 0 0 0 0 0 0 -3.2725 -2.8437 10.1214 H 0 0 0 0 0 0 -5.6196 -1.8429 5.4476 H 0 0 0 0 0 0 -5.0626 -2.0033 3.0460 H 0 0 0 0 0 0 -2.8489 1.7166 3.3374 H 0 0 0 0 0 0 -3.4311 1.8481 5.7500 H 0 0 0 0 0 0 -3.2215 0.7013 1.2272 H 0 0 0 0 0 0 -3.7909 -1.0833 -2.7186 H 0 0 0 0 0 0 -4.2420 -2.3903 -1.6355 H 0 0 0 0 0 0 -5.0568 -0.8342 -1.5245 H 0 0 0 0 0 0 -1.4032 -0.7132 -2.7403 H 0 0 0 0 0 0 -0.0851 0.4380 -4.4578 H 0 0 0 0 0 0 -1.2392 4.2551 -2.8547 H 0 0 0 0 0 0 -2.5827 3.1185 -1.1017 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00702496 > 20_R_23_18_22_21 > 0.78277 > 5.72728e-05 > 1 > 20_R_23_18_22_21 > 20_R_23_18_22_21 > ZINC00702496-112 $$$$ ZINC00702557 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6857 1.2739 0.2213 C 0 0 0 0 0 0 -0.9706 1.8784 1.5653 C 0 0 0 0 0 0 -2.2384 2.3530 2.0413 C 0 0 0 0 0 0 -3.5581 2.4463 1.5418 C 0 0 0 0 0 0 -4.5948 2.9950 2.3298 C 0 0 0 0 0 0 -4.3325 3.4623 3.6354 C 0 0 0 0 0 0 -3.0268 3.3811 4.1576 C 0 0 0 0 0 0 -2.0149 2.8317 3.3541 C 0 0 0 0 0 0 -0.6883 2.6662 3.6803 O 0 0 0 0 0 0 -0.0669 2.0905 2.5909 C 0 0 0 0 0 0 1.3849 1.8115 2.7038 C 0 0 0 0 0 0 2.0022 1.2736 1.7858 O 0 0 0 0 0 0 1.9266 2.1796 3.8757 N 0 0 0 0 0 0 3.2640 2.0601 4.3370 C 0 0 0 0 0 0 4.3771 1.9174 3.4712 C 0 0 0 0 0 0 5.6795 1.8198 3.9998 C 0 0 0 0 0 0 5.8759 1.8636 5.3925 C 0 0 0 0 0 0 4.7798 2.0273 6.2605 C 0 0 0 0 0 0 3.4776 2.1281 5.7317 C 0 0 0 0 0 0 7.5355 1.7219 6.0586 S 0 0 0 0 0 0 8.4601 2.3488 5.1023 O 0 0 0 0 0 0 7.5177 2.1737 7.4573 O 0 0 0 0 0 0 7.8252 -0.0061 6.0171 N 0 0 2 0 0 0 8.2348 -0.5325 4.6911 C 0 0 0 0 0 0 8.8411 -1.9390 4.7641 C 0 0 0 0 0 0 7.8812 -2.9023 5.4521 C 0 0 0 0 0 0 7.6012 -2.3700 6.8544 C 0 0 0 0 0 0 7.0010 -0.9460 6.8446 C 0 0 1 0 0 0 6.0090 -1.0007 6.3934 H 0 0 0 0 0 0 6.8347 -0.4917 8.3061 C 0 0 0 0 0 0 -0.3037 0.2572 0.3194 H 0 0 0 0 0 0 0.0628 1.8529 -0.3207 H 0 0 0 0 0 0 -1.5800 1.2301 -0.4003 H 0 0 0 0 0 0 -3.7691 2.0921 0.5444 H 0 0 0 0 0 0 -5.5979 3.0581 1.9295 H 0 0 0 0 0 0 -5.1318 3.8814 4.2316 H 0 0 0 0 0 0 -2.8016 3.7323 5.1526 H 0 0 0 0 0 0 1.2416 2.5472 4.5197 H 0 0 0 0 0 0 4.2587 1.8914 2.3978 H 0 0 0 0 0 0 6.5322 1.7175 3.3446 H 0 0 0 0 0 0 4.9453 2.0797 7.3264 H 0 0 0 0 0 0 2.6458 2.2529 6.4101 H 0 0 0 0 0 0 7.3703 -0.5344 4.0271 H 0 0 0 0 0 0 8.9724 0.1323 4.2406 H 0 0 0 0 0 0 9.0727 -2.2949 3.7596 H 0 0 0 0 0 0 9.7885 -1.9031 5.3044 H 0 0 0 0 0 0 6.9539 -2.9886 4.8845 H 0 0 0 0 0 0 8.3188 -3.8996 5.5056 H 0 0 0 0 0 0 6.9253 -3.0549 7.3683 H 0 0 0 0 0 0 8.5283 -2.3712 7.4304 H 0 0 0 0 0 0 6.1655 0.3611 8.3989 H 0 0 0 0 0 0 6.3984 -1.2814 8.9181 H 0 0 0 0 0 0 7.7938 -0.2245 8.7520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00702557 > 28_R_23_27_30_29 > 16.5935 > 7.55749e-05 > 1 > 23_R_20_28_24 > 28_R_23_27_30_29 > 23_R_20_28_24 > 28_R_23_27_30_29 > ZINC00702557-113 $$$$ ZINC00702912 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.0939 1.0723 -11.3730 C 0 0 0 0 0 0 6.2186 1.0422 -10.5288 C 0 0 0 0 0 0 6.0445 0.8829 -9.1416 C 0 0 0 0 0 0 4.7534 0.7533 -8.5944 C 0 0 0 0 0 0 3.6096 0.7823 -9.4373 C 0 0 0 0 0 0 3.8010 0.9427 -10.8296 C 0 0 0 0 0 0 2.3496 0.6650 -8.9448 N 0 0 0 0 0 0 1.3453 -0.2052 -9.5595 C 0 0 0 0 0 0 -0.0260 0.4812 -9.6263 C 0 0 0 0 0 0 -0.4320 0.9231 -8.2870 N 0 0 0 0 0 0 0.5408 1.8552 -7.6958 C 0 0 0 0 0 0 1.9492 1.2307 -7.6553 C 0 0 0 0 0 0 -1.4576 0.3320 -7.6273 C 0 0 0 0 0 0 -2.0263 -0.6764 -8.0446 O 0 0 0 0 0 0 -1.9355 0.9397 -6.3356 C 0 0 0 0 0 0 -2.1076 0.1162 -5.1998 C 0 0 0 0 0 0 -2.5840 0.6607 -3.9898 C 0 0 0 0 0 0 -2.9084 2.0287 -3.9215 C 0 0 0 0 0 0 -2.7623 2.8568 -5.0508 C 0 0 0 0 0 0 -2.2879 2.3091 -6.2603 C 0 0 0 0 0 0 -3.4749 2.7227 -2.3707 S 0 0 0 0 0 0 -4.7481 2.0891 -2.0053 O 0 0 0 0 0 0 -3.3442 4.1855 -2.4347 O 0 0 0 0 0 0 -2.3081 2.1589 -1.2551 N 0 0 1 0 0 0 -0.9742 2.7466 -1.2920 C 0 0 0 0 0 0 -0.2086 2.2810 -0.0514 C 0 0 1 0 0 0 -0.0709 1.1977 -0.0701 H 0 0 0 0 0 0 1.1322 2.9762 0.1723 C 0 0 0 0 0 0 1.3017 2.9535 1.6864 C 0 0 0 0 0 0 -0.0594 2.4927 2.2158 C 0 0 0 0 0 0 -0.9411 2.6314 1.1115 O 0 0 0 0 0 0 4.6346 0.5805 -7.2543 F 0 0 0 0 0 0 5.2202 1.1988 -12.4387 H 0 0 0 0 0 0 7.2120 1.1408 -10.9427 H 0 0 0 0 0 0 6.9026 0.8543 -8.4872 H 0 0 0 0 0 0 2.9520 0.9883 -11.4947 H 0 0 0 0 0 0 1.2685 -1.1160 -8.9631 H 0 0 0 0 0 0 1.6448 -0.5296 -10.5560 H 0 0 0 0 0 0 -0.7526 -0.1915 -10.0857 H 0 0 0 0 0 0 0.0260 1.3505 -10.2827 H 0 0 0 0 0 0 0.5589 2.7619 -8.3016 H 0 0 0 0 0 0 0.2890 2.1738 -6.6859 H 0 0 0 0 0 0 1.9851 0.4401 -6.9038 H 0 0 0 0 0 0 2.6601 1.9950 -7.3376 H 0 0 0 0 0 0 -1.8744 -0.9382 -5.2597 H 0 0 0 0 0 0 -2.7114 0.0410 -3.1136 H 0 0 0 0 0 0 -3.0225 3.9035 -4.9826 H 0 0 0 0 0 0 -2.1949 2.9427 -7.1312 H 0 0 0 0 0 0 -2.6821 2.2388 -0.3083 H 0 0 0 0 0 0 -1.0609 3.8345 -1.2925 H 0 0 0 0 0 0 -0.4625 2.4544 -2.2093 H 0 0 0 0 0 0 1.9489 2.4826 -0.3551 H 0 0 0 0 0 0 1.0870 4.0105 -0.1714 H 0 0 0 0 0 0 2.0918 2.2704 1.9999 H 0 0 0 0 0 0 1.5519 3.9477 2.0583 H 0 0 0 0 0 0 -0.0212 1.4440 2.5150 H 0 0 0 0 0 0 -0.3990 3.0776 3.0711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 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 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00702912 > 26_R_31_25_28_27 > 33.3284 > 5.56367e-05 > 1 > 24_R_21_25_49 > 26_R_31_25_28_27 > 24_R_21_25_49 > 26_R_31_25_28_27 > ZINC00702912-114 $$$$ ZINC00703708 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.3164 9.9325 1.5184 C 0 0 0 0 0 0 -5.0437 8.5446 1.3942 O 0 0 0 0 0 0 -3.9299 8.1616 0.6800 C 0 0 0 0 0 0 -3.0153 9.0639 0.0831 C 0 0 0 0 0 0 -1.9057 8.5804 -0.6361 C 0 0 0 0 0 0 -1.6910 7.1949 -0.7609 C 0 0 0 0 0 0 -2.5852 6.2816 -0.1562 C 0 0 0 0 0 0 -3.7041 6.7775 0.5469 C 0 0 0 0 0 0 -2.3874 4.7993 -0.2851 C 0 0 0 0 0 0 -3.3543 4.0432 -0.3507 O 0 0 0 0 0 0 -1.1079 4.4041 -0.2415 N 0 0 0 0 0 0 -0.5988 3.0967 -0.3642 C 0 0 0 0 0 0 0.7191 2.9182 -0.2752 N 0 0 0 0 0 0 1.1039 1.5763 -0.4183 C 0 0 0 0 0 0 0.0204 0.7523 -0.6243 C 0 0 0 0 0 0 -1.4965 1.6110 -0.6439 S 0 0 0 0 0 0 2.5256 1.2063 -0.3361 C 0 0 0 0 0 0 2.9043 -0.1497 -0.1950 C 0 0 0 0 0 0 4.2649 -0.5112 -0.1190 C 0 0 0 0 0 0 5.2568 0.4853 -0.1818 C 0 0 0 0 0 0 4.8982 1.8375 -0.3328 C 0 0 0 0 0 0 3.5366 2.1946 -0.4072 C 0 0 0 0 0 0 6.9875 0.0276 -0.0754 S 0 0 0 0 0 0 7.1232 -1.3833 -0.4657 O 0 0 0 0 0 0 7.7904 1.0771 -0.7197 O 0 0 0 0 0 0 7.3077 0.1148 1.6187 N 0 0 0 0 0 0 7.4325 1.4069 2.2976 C 0 0 0 0 0 0 6.7550 1.2061 3.6553 C 0 0 0 0 0 0 6.9137 -0.2888 3.9211 C 0 0 0 0 0 0 6.8035 -0.9142 2.5295 C 0 0 0 0 0 0 -4.5147 10.4504 2.0464 H 0 0 0 0 0 0 -5.4684 10.3978 0.5436 H 0 0 0 0 0 0 -6.2316 10.0686 2.0944 H 0 0 0 0 0 0 -3.1471 10.1325 0.1562 H 0 0 0 0 0 0 -1.2218 9.2770 -1.0992 H 0 0 0 0 0 0 -0.8451 6.8455 -1.3357 H 0 0 0 0 0 0 -4.4035 6.0848 0.9946 H 0 0 0 0 0 0 -0.4236 5.1277 -0.1066 H 0 0 0 0 0 0 0.0166 -0.3156 -0.7741 H 0 0 0 0 0 0 2.1550 -0.9247 -0.1392 H 0 0 0 0 0 0 4.5565 -1.5464 -0.0140 H 0 0 0 0 0 0 5.6700 2.5910 -0.3945 H 0 0 0 0 0 0 3.2720 3.2355 -0.5255 H 0 0 0 0 0 0 8.4919 1.6419 2.4087 H 0 0 0 0 0 0 6.9706 2.2086 1.7206 H 0 0 0 0 0 0 5.6961 1.4579 3.5800 H 0 0 0 0 0 0 7.1919 1.8251 4.4397 H 0 0 0 0 0 0 6.1730 -0.6784 4.6201 H 0 0 0 0 0 0 7.9033 -0.4874 4.3354 H 0 0 0 0 0 0 5.7639 -1.1367 2.2883 H 0 0 0 0 0 0 7.3806 -1.8347 2.4284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 2 0 0 0 23 26 1 0 0 0 26 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00703708 > -6.72288 > 9.43336e-05 > 1 > ZINC00703708-115 $$$$ ZINC00705542 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.8172 9.2947 -5.7674 C 0 0 0 0 0 0 -3.0035 9.3277 -4.8263 C 0 0 0 0 0 0 -4.1800 8.6177 -5.1484 C 0 0 0 0 0 0 -5.2804 8.6398 -4.2686 C 0 0 0 0 0 0 -5.1967 9.3670 -3.0657 C 0 0 0 0 0 0 -4.0335 10.0942 -2.7478 C 0 0 0 0 0 0 -2.9339 10.0712 -3.6286 C 0 0 0 0 0 0 -6.5841 9.3702 -1.9313 S 0 0 0 0 0 0 -7.8073 9.0606 -2.6865 O 0 0 0 0 0 0 -6.5051 10.5795 -1.0982 O 0 0 0 0 0 0 -6.2620 8.0125 -0.8969 N 0 0 0 0 0 0 -5.2402 8.1294 0.1615 C 0 0 0 0 0 0 -3.9311 7.4253 -0.2362 C 0 0 0 0 0 0 -4.1806 5.9627 -0.6432 C 0 0 0 0 0 0 -5.2054 5.9389 -1.7904 C 0 0 0 0 0 0 -6.5131 6.6447 -1.3910 C 0 0 0 0 0 0 -2.8730 5.2852 -1.0674 C 0 0 0 0 0 0 -2.2333 5.7314 -2.0186 O 0 0 0 0 0 0 -2.4901 4.2136 -0.3565 N 0 0 0 0 0 0 -1.3616 3.5080 -0.6070 N 0 0 0 0 0 0 -1.1104 2.5006 0.1504 C 0 0 0 0 0 0 0.0863 1.6647 -0.0314 C 0 0 0 0 0 0 1.0309 1.9329 -1.0624 C 0 0 0 0 0 0 2.1777 1.1225 -1.2276 C 0 0 0 0 0 0 2.3515 0.0479 -0.3426 C 0 0 0 0 0 0 1.4415 -0.2186 0.6584 C 0 0 0 0 0 0 0.2952 0.5702 0.8440 C 0 0 0 0 0 0 1.8469 -1.3043 1.3644 O 0 0 0 0 0 0 3.0521 -1.7189 0.7727 C 0 0 0 0 0 0 3.3571 -0.8615 -0.2973 O 0 0 0 0 0 0 -1.8854 10.1084 -6.4897 H 0 0 0 0 0 0 -0.8813 9.3992 -5.2175 H 0 0 0 0 0 0 -1.7796 8.3514 -6.3131 H 0 0 0 0 0 0 -4.2418 8.0513 -6.0666 H 0 0 0 0 0 0 -6.1847 8.0971 -4.5019 H 0 0 0 0 0 0 -3.9909 10.6559 -1.8262 H 0 0 0 0 0 0 -2.0381 10.6216 -3.3789 H 0 0 0 0 0 0 -5.6386 7.6877 1.0753 H 0 0 0 0 0 0 -5.0530 9.1792 0.3908 H 0 0 0 0 0 0 -3.2272 7.4680 0.5961 H 0 0 0 0 0 0 -3.4549 7.9633 -1.0566 H 0 0 0 0 0 0 -4.5993 5.4289 0.2106 H 0 0 0 0 0 0 -4.7828 6.4144 -2.6762 H 0 0 0 0 0 0 -5.4209 4.9094 -2.0795 H 0 0 0 0 0 0 -7.0159 6.0812 -0.6046 H 0 0 0 0 0 0 -7.2050 6.6692 -2.2339 H 0 0 0 0 0 0 -3.0540 3.8914 0.4140 H 0 0 0 0 0 0 -1.7932 2.2388 0.9605 H 0 0 0 0 0 0 0.8800 2.7660 -1.7353 H 0 0 0 0 0 0 2.8972 1.3215 -2.0079 H 0 0 0 0 0 0 -0.3993 0.3364 1.6370 H 0 0 0 0 0 0 3.8546 -1.6824 1.5105 H 0 0 0 0 0 0 2.9477 -2.7403 0.4044 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 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 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00705542 > 13.001 > 6.96538e-05 > 1 > ZINC00705542-116 $$$$ ZINC00705552 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.0954 11.0931 -5.7457 C 0 0 0 0 0 0 -4.2808 11.1105 -4.8031 C 0 0 0 0 0 0 -5.4442 10.3762 -5.1184 C 0 0 0 0 0 0 -6.5425 10.3817 -4.2358 C 0 0 0 0 0 0 -6.4697 11.1166 -3.0369 C 0 0 0 0 0 0 -5.3204 11.8687 -2.7263 C 0 0 0 0 0 0 -4.2229 11.8622 -3.6099 C 0 0 0 0 0 0 -7.8525 11.0961 -1.8970 S 0 0 0 0 0 0 -9.0721 10.7576 -2.6458 O 0 0 0 0 0 0 -7.7959 12.3105 -1.0696 O 0 0 0 0 0 0 -7.4983 9.7500 -0.8577 N 0 0 0 0 0 0 -6.4742 9.8931 0.1952 C 0 0 0 0 0 0 -5.1519 9.2159 -0.2059 C 0 0 0 0 0 0 -5.3712 7.7468 -0.6064 C 0 0 0 0 0 0 -6.4008 7.6963 -1.7484 C 0 0 0 0 0 0 -7.7216 8.3752 -1.3456 C 0 0 0 0 0 0 -4.0509 7.0972 -1.0355 C 0 0 0 0 0 0 -3.4283 7.5559 -1.9914 O 0 0 0 0 0 0 -3.6420 6.0368 -0.3218 N 0 0 0 0 0 0 -2.5001 5.3504 -0.5701 N 0 0 0 0 0 0 -2.2313 4.3533 0.1945 C 0 0 0 0 0 0 -1.0282 3.5101 0.0511 C 0 0 0 0 0 0 -0.8630 2.4448 0.9668 C 0 0 0 0 0 0 0.2588 1.5959 0.8948 C 0 0 0 0 0 0 1.2331 1.8030 -0.0980 C 0 0 0 0 0 0 1.0812 2.8591 -1.0154 C 0 0 0 0 0 0 -0.0387 3.7111 -0.9480 C 0 0 0 0 0 0 -0.1332 4.7108 -1.8564 F 0 0 0 0 0 0 -3.1792 11.9006 -6.4733 H 0 0 0 0 0 0 -2.1608 11.2180 -5.1978 H 0 0 0 0 0 0 -3.0411 10.1469 -6.2850 H 0 0 0 0 0 0 -5.4966 9.8027 -6.0328 H 0 0 0 0 0 0 -7.4362 9.8193 -4.4633 H 0 0 0 0 0 0 -5.2860 12.4355 -1.8076 H 0 0 0 0 0 0 -3.3369 12.4306 -3.3653 H 0 0 0 0 0 0 -6.8585 9.4464 1.1126 H 0 0 0 0 0 0 -6.3085 10.9476 0.4196 H 0 0 0 0 0 0 -4.4451 9.2771 0.6227 H 0 0 0 0 0 0 -4.6910 9.7609 -1.0305 H 0 0 0 0 0 0 -5.7736 7.2069 0.2513 H 0 0 0 0 0 0 -5.9926 8.1771 -2.6381 H 0 0 0 0 0 0 -6.5950 6.6612 -2.0326 H 0 0 0 0 0 0 -8.2085 7.8038 -0.5547 H 0 0 0 0 0 0 -8.4176 8.3813 -2.1854 H 0 0 0 0 0 0 -4.1978 5.7086 0.4515 H 0 0 0 0 0 0 -2.9187 4.0981 1.0024 H 0 0 0 0 0 0 -1.5999 2.2684 1.7372 H 0 0 0 0 0 0 0.3719 0.7856 1.6015 H 0 0 0 0 0 0 2.0958 1.1547 -0.1578 H 0 0 0 0 0 0 1.8255 3.0240 -1.7805 H 0 0 0 0 0 0 1 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M END > ZINC00705552 > 11.1948 > 0.000100932 > 1 > ZINC00705552-117 $$$$ ZINC00705653 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.3313 -5.6106 2.8813 C 0 0 0 0 0 0 -0.8286 -4.6689 1.7814 C 0 0 0 0 0 0 -0.8182 -2.9400 2.3431 S 0 0 0 0 0 0 -0.2416 -2.0605 0.9020 C 0 0 0 0 0 0 -0.2268 -0.7333 1.0172 N 0 0 0 0 0 0 0.2263 -0.0829 -0.0722 C 0 0 0 0 0 0 0.6233 -0.7802 -1.2367 C 0 0 0 0 0 0 0.5753 -2.1366 -1.2532 N 0 0 0 0 0 0 0.1399 -2.7866 -0.1616 N 0 0 0 0 0 0 1.0842 -0.0760 -2.4481 C 0 0 0 0 0 0 0.7020 -0.5141 -3.7368 C 0 0 0 0 0 0 1.1027 0.1906 -4.8882 C 0 0 0 0 0 0 1.8929 1.3476 -4.7633 C 0 0 0 0 0 0 2.2895 1.7909 -3.4884 C 0 0 0 0 0 0 1.8926 1.0831 -2.3363 C 0 0 0 0 0 0 2.3310 1.4959 -1.1324 N 0 0 0 0 0 0 1.3896 1.9921 -0.1296 C 0 0 2 0 0 0 1.8861 1.8739 0.8361 H 0 0 0 0 0 0 0.1818 1.2882 -0.0199 O 0 0 0 0 0 0 1.0533 3.4690 -0.3404 C 0 0 0 0 0 0 2.0183 4.3554 -0.8717 C 0 0 0 0 0 0 1.7244 5.7264 -1.0580 C 0 0 0 0 0 0 0.4550 6.2073 -0.6873 C 0 0 0 0 0 0 -0.5234 5.3547 -0.1345 C 0 0 0 0 0 0 -0.2076 3.9851 0.0394 C 0 0 0 0 0 0 -1.7373 5.9149 0.2084 O 0 0 0 0 0 0 -2.7469 5.0699 0.7376 C 0 0 0 0 0 0 0.2011 7.5332 -0.8761 O 0 0 0 0 0 0 2.6059 6.6504 -1.5835 O 0 0 0 0 0 0 3.8818 6.1909 -2.0046 C 0 0 0 0 0 0 -2.3478 -5.3558 3.1824 H 0 0 0 0 0 0 -1.3350 -6.6449 2.5368 H 0 0 0 0 0 0 -0.6962 -5.5561 3.7659 H 0 0 0 0 0 0 -1.4641 -4.7525 0.8989 H 0 0 0 0 0 0 0.1806 -4.9529 1.4805 H 0 0 0 0 0 0 0.0834 -1.3940 -3.8437 H 0 0 0 0 0 0 0.7970 -0.1534 -5.8662 H 0 0 0 0 0 0 2.1975 1.8939 -5.6443 H 0 0 0 0 0 0 2.9024 2.6760 -3.3997 H 0 0 0 0 0 0 3.0083 0.8529 -0.7450 H 0 0 0 0 0 0 2.9865 3.9618 -1.1357 H 0 0 0 0 0 0 -0.9334 3.3130 0.4686 H 0 0 0 0 0 0 -3.6407 5.6610 0.9367 H 0 0 0 0 0 0 -3.0214 4.2853 0.0313 H 0 0 0 0 0 0 -2.4347 4.6178 1.6798 H 0 0 0 0 0 0 0.9745 7.9286 -1.2504 H 0 0 0 0 0 0 3.7957 5.4361 -2.7876 H 0 0 0 0 0 0 4.4486 7.0270 -2.4142 H 0 0 0 0 0 0 4.4536 5.7831 -1.1699 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 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 40 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 41 1 0 0 0 22 23 1 0 0 0 22 29 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 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 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 > ZINC00705653 > 17_R_19_16_20_18 > 25.7824 > 0.000122973 > 1 > 17_R_19_16_20_18 > 17_R_19_16_20_18 > ZINC00705653-118 $$$$ ZINC00706272 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5718 11.2541 5.5778 C 0 0 0 0 0 0 3.8302 11.2570 4.7351 C 0 0 0 0 0 0 4.9592 10.5182 5.1496 C 0 0 0 0 0 0 6.1262 10.5110 4.3602 C 0 0 0 0 0 0 6.1567 11.2379 3.1545 C 0 0 0 0 0 0 5.0414 11.9939 2.7454 C 0 0 0 0 0 0 3.8750 12.0001 3.5359 C 0 0 0 0 0 0 7.6291 11.2031 2.1333 S 0 0 0 0 0 0 8.7804 10.8634 2.9829 O 0 0 0 0 0 0 7.6479 12.4126 1.2971 O 0 0 0 0 0 0 7.3549 9.8523 1.0762 N 0 0 0 0 0 0 6.4222 9.9935 -0.0588 C 0 0 0 0 0 0 5.0677 9.3253 0.2355 C 0 0 0 0 0 0 5.2455 7.8577 0.6615 C 0 0 0 0 0 0 6.1768 7.8094 1.8851 C 0 0 0 0 0 0 7.5300 8.4794 1.5887 C 0 0 0 0 0 0 3.8908 7.2170 0.9828 C 0 0 0 0 0 0 3.1949 7.6822 1.8840 O 0 0 0 0 0 0 3.5373 6.1556 0.2417 N 0 0 0 0 0 0 2.3703 5.4841 0.3895 N 0 0 0 0 0 0 2.1660 4.4722 -0.3767 C 0 0 0 0 0 0 0.9448 3.6361 -0.3445 C 0 0 0 0 0 0 1.0119 2.4022 -1.0321 C 0 0 0 0 0 0 -0.0865 1.5249 -1.0598 C 0 0 0 0 0 0 -1.2740 1.8759 -0.3990 C 0 0 0 0 0 0 -1.3616 3.1024 0.2836 C 0 0 0 0 0 0 -0.2622 3.9997 0.3222 C 0 0 0 0 0 0 -0.3362 5.2196 0.9642 O 0 0 0 0 0 0 -1.4625 5.5086 1.7780 C 0 0 0 0 0 0 2.6020 12.0662 6.3045 H 0 0 0 0 0 0 1.6861 11.3814 4.9547 H 0 0 0 0 0 0 2.4672 10.3122 6.1173 H 0 0 0 0 0 0 4.9330 9.9514 6.0693 H 0 0 0 0 0 0 6.9948 9.9455 4.6641 H 0 0 0 0 0 0 5.0862 12.5543 1.8232 H 0 0 0 0 0 0 3.0159 12.5719 3.2155 H 0 0 0 0 0 0 6.8787 9.5391 -0.9385 H 0 0 0 0 0 0 6.2814 11.0474 -0.3025 H 0 0 0 0 0 0 4.4324 9.3842 -0.6493 H 0 0 0 0 0 0 4.5429 9.8775 1.0158 H 0 0 0 0 0 0 5.7149 7.3106 -0.1569 H 0 0 0 0 0 0 5.6990 8.2978 2.7351 H 0 0 0 0 0 0 6.3413 6.7751 2.1902 H 0 0 0 0 0 0 8.0771 7.9008 0.8440 H 0 0 0 0 0 0 8.1544 8.4872 2.4830 H 0 0 0 0 0 0 4.1526 5.8184 -0.4808 H 0 0 0 0 0 0 2.9353 4.1867 -1.0956 H 0 0 0 0 0 0 1.9182 2.1115 -1.5434 H 0 0 0 0 0 0 -0.0173 0.5838 -1.5867 H 0 0 0 0 0 0 -2.1223 1.2067 -0.4178 H 0 0 0 0 0 0 -2.2970 3.3359 0.7676 H 0 0 0 0 0 0 -1.6041 4.7515 2.5505 H 0 0 0 0 0 0 -1.3036 6.4634 2.2790 H 0 0 0 0 0 0 -2.3719 5.5975 1.1826 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 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 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00706272 > 16.2463 > 8.81017e-05 > 1 > ZINC00706272-119 $$$$ ZINC00711358 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.0791 3.5510 9.8043 C 0 0 0 0 0 0 -4.9887 3.4651 8.5756 C 0 0 0 0 0 0 -4.2087 3.1300 7.4414 O 0 0 0 0 0 0 -4.8071 3.0010 6.2410 C 0 0 0 0 0 0 -6.0166 3.1595 6.0655 O 0 0 0 0 0 0 -3.8538 2.6472 5.1491 C 0 0 0 0 0 0 -4.3398 2.4782 3.8333 C 0 0 0 0 0 0 -3.4676 2.1443 2.7785 C 0 0 0 0 0 0 -2.0859 1.9665 3.0246 C 0 0 0 0 0 0 -1.5966 2.1432 4.3349 C 0 0 0 0 0 0 -2.4695 2.4771 5.3887 C 0 0 0 0 0 0 -1.1339 1.6444 2.0221 N 0 0 0 0 0 0 -1.3059 1.1952 0.7686 C 0 0 0 0 0 0 -2.3983 0.9393 0.2652 O 0 0 0 0 0 0 -0.0131 0.9643 -0.0382 C 0 0 1 0 0 0 0.3436 -0.0283 0.2372 H 0 0 0 0 0 0 -0.2074 1.0176 -1.5673 C 0 0 0 0 0 0 0.1975 2.4388 -1.9473 C 0 0 0 0 0 0 1.3407 2.7473 -0.9821 C 0 0 0 0 0 0 1.0427 1.9622 0.2188 N 0 0 2 0 0 0 2.2634 1.6811 1.4003 S 0 0 0 0 0 0 3.0550 2.9150 1.4950 O 0 0 0 0 0 0 1.5798 1.1322 2.5806 O 0 0 0 0 0 0 3.2706 0.3986 0.6547 C 0 0 0 0 0 0 2.9873 -0.9556 0.9192 C 0 0 0 0 0 0 3.7729 -1.9620 0.3227 C 0 0 0 0 0 0 4.8402 -1.6122 -0.5321 C 0 0 0 0 0 0 5.1255 -0.2529 -0.7838 C 0 0 0 0 0 0 4.3408 0.7547 -0.1884 C 0 0 0 0 0 0 5.6877 -2.6949 -1.1680 C 0 0 0 0 0 0 -3.5812 2.5992 9.9903 H 0 0 0 0 0 0 -3.3107 4.3126 9.6701 H 0 0 0 0 0 0 -4.6534 3.8081 10.6943 H 0 0 0 0 0 0 -5.4908 4.4196 8.4109 H 0 0 0 0 0 0 -5.7608 2.7099 8.7304 H 0 0 0 0 0 0 -5.3924 2.6074 3.6234 H 0 0 0 0 0 0 -3.8838 2.0370 1.7884 H 0 0 0 0 0 0 -0.5427 2.0199 4.5427 H 0 0 0 0 0 0 -2.0600 2.6013 6.3807 H 0 0 0 0 0 0 -0.1589 1.7140 2.2973 H 0 0 0 0 0 0 0.4634 0.3013 -2.0426 H 0 0 0 0 0 0 -1.2165 0.7764 -1.9043 H 0 0 0 0 0 0 -0.6355 3.1203 -1.7661 H 0 0 0 0 0 0 0.4877 2.5339 -2.9940 H 0 0 0 0 0 0 1.4170 3.8087 -0.7404 H 0 0 0 0 0 0 2.2946 2.4257 -1.4010 H 0 0 0 0 0 0 2.1726 -1.2145 1.5798 H 0 0 0 0 0 0 3.5555 -3.0008 0.5279 H 0 0 0 0 0 0 5.9480 0.0223 -1.4289 H 0 0 0 0 0 0 4.5539 1.7985 -0.3692 H 0 0 0 0 0 0 6.5281 -2.9445 -0.5197 H 0 0 0 0 0 0 5.1035 -3.6002 -1.3361 H 0 0 0 0 0 0 6.0825 -2.3677 -2.1304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00711358 > 15_R_20_13_17_16 > -8.66821 > 0.000132266 > 1 > 15_R_20_13_17_16 > 20_S_21_15_19 > 15_R_20_13_17_16 > 20_S_21_15_19 > ZINC00711358-120 $$$$ ZINC00711923 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9662 7.2412 -1.0578 C 0 0 0 0 0 0 1.7355 5.8840 -0.7105 O 0 0 0 0 0 0 2.7853 5.1394 -0.2084 C 0 0 0 0 0 0 4.0879 5.6641 -0.0053 C 0 0 0 0 0 0 5.1193 4.8572 0.5111 C 0 0 0 0 0 0 4.8672 3.5130 0.8336 C 0 0 0 0 0 0 3.5796 2.9865 0.6352 C 0 0 0 0 0 0 2.5146 3.7825 0.1119 C 0 0 0 0 0 0 1.2910 3.1225 -0.0298 N 0 0 0 0 0 0 1.4121 1.8547 0.3687 C 0 0 0 0 0 0 3.0064 1.3520 0.9556 S 0 0 0 0 0 0 0.2529 1.0555 0.2847 N 0 0 0 0 0 0 0.0950 -0.2281 0.6381 C 0 0 0 0 0 0 0.9945 -0.9716 1.0238 O 0 0 0 0 0 0 -1.2959 -0.7643 0.4461 C 0 0 0 0 0 0 -2.4327 0.0413 0.7032 C 0 0 0 0 0 0 -3.7297 -0.4870 0.5394 C 0 0 0 0 0 0 -3.8938 -1.8251 0.1332 C 0 0 0 0 0 0 -2.7725 -2.6355 -0.1254 C 0 0 0 0 0 0 -1.4766 -2.1069 0.0414 C 0 0 0 0 0 0 -5.5426 -2.4993 -0.0607 S 0 0 0 0 0 0 -6.4761 -1.3841 -0.2778 O 0 0 0 0 0 0 -5.4778 -3.6187 -1.0119 O 0 0 0 0 0 0 -5.8903 -3.1678 1.5029 N 0 0 0 0 0 0 -5.2899 -4.4572 1.8998 C 0 0 0 0 0 0 -4.1149 -4.2584 2.8749 C 0 0 0 0 0 0 -4.5287 -3.4032 4.0784 C 0 0 0 0 0 0 -5.0924 -2.0633 3.5910 C 0 0 0 0 0 0 -6.2652 -2.2735 2.6161 C 0 0 0 0 0 0 2.2702 7.8294 -0.1909 H 0 0 0 0 0 0 2.7203 7.3309 -1.8409 H 0 0 0 0 0 0 1.0425 7.6750 -1.4409 H 0 0 0 0 0 0 4.3225 6.6911 -0.2398 H 0 0 0 0 0 0 6.1065 5.2744 0.6590 H 0 0 0 0 0 0 5.6508 2.8830 1.2308 H 0 0 0 0 0 0 -0.5601 1.5190 -0.0843 H 0 0 0 0 0 0 -2.3241 1.0629 1.0391 H 0 0 0 0 0 0 -4.6030 0.1199 0.7315 H 0 0 0 0 0 0 -2.9158 -3.6591 -0.4410 H 0 0 0 0 0 0 -0.6148 -2.7340 -0.1442 H 0 0 0 0 0 0 -6.0627 -5.0655 2.3710 H 0 0 0 0 0 0 -4.9659 -5.0110 1.0178 H 0 0 0 0 0 0 -3.2772 -3.7866 2.3620 H 0 0 0 0 0 0 -3.7524 -5.2287 3.2162 H 0 0 0 0 0 0 -3.6743 -3.2375 4.7353 H 0 0 0 0 0 0 -5.2811 -3.9303 4.6665 H 0 0 0 0 0 0 -4.3027 -1.4878 3.1085 H 0 0 0 0 0 0 -5.4243 -1.4684 4.4427 H 0 0 0 0 0 0 -6.6190 -1.3168 2.2300 H 0 0 0 0 0 0 -7.1103 -2.7171 3.1438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 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 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 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00711923 > 12.2257 > 0.000105064 > 1 > ZINC00711923-121 $$$$ ZINC00712695 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.4109 6.4756 -0.3807 C 0 0 0 0 0 0 -5.0146 5.9307 -0.1398 C 0 0 0 0 0 0 -4.8557 4.7264 0.5770 C 0 0 0 0 0 0 -3.5720 4.2008 0.8127 C 0 0 0 0 0 0 -2.4315 4.8718 0.3284 C 0 0 0 0 0 0 -2.5869 6.0804 -0.3795 C 0 0 0 0 0 0 -3.8715 6.6132 -0.6204 C 0 0 0 0 0 0 -4.0057 7.9131 -1.3938 C 0 0 0 0 0 0 -1.1966 4.3919 0.5534 N 0 0 0 0 0 0 -0.6039 3.1566 0.3618 C 0 0 0 0 0 0 0.6945 2.9469 0.5571 N 0 0 0 0 0 0 1.0910 1.6291 0.2886 C 0 0 0 0 0 0 0.0347 0.8533 -0.1314 C 0 0 0 0 0 0 -1.4665 1.7347 -0.2022 S 0 0 0 0 0 0 2.4959 1.2331 0.4712 C 0 0 0 0 0 0 2.8564 -0.1347 0.4936 C 0 0 0 0 0 0 4.2013 -0.5199 0.6673 C 0 0 0 0 0 0 5.1942 0.4650 0.8261 C 0 0 0 0 0 0 4.8559 1.8303 0.7878 C 0 0 0 0 0 0 3.5097 2.2105 0.6157 C 0 0 0 0 0 0 6.9039 -0.0228 1.0558 S 0 0 0 0 0 0 7.0764 -1.3752 0.5057 O 0 0 0 0 0 0 7.7646 1.0831 0.6119 O 0 0 0 0 0 0 7.0782 -0.1457 2.7722 N 0 0 0 0 0 0 7.1443 1.0841 3.5811 C 0 0 0 0 0 0 5.7974 1.3647 4.2738 C 0 0 0 0 0 0 5.3758 0.2228 5.0091 O 0 0 0 0 0 0 5.1726 -0.9081 4.1717 C 0 0 0 0 0 0 6.4908 -1.2979 3.4775 C 0 0 0 0 0 0 -6.5176 7.4637 0.0671 H 0 0 0 0 0 0 -6.6109 6.5543 -1.4494 H 0 0 0 0 0 0 -7.1721 5.8278 0.0545 H 0 0 0 0 0 0 -5.7180 4.1973 0.9551 H 0 0 0 0 0 0 -3.4705 3.2838 1.3739 H 0 0 0 0 0 0 -1.7160 6.6008 -0.7501 H 0 0 0 0 0 0 -4.4989 8.6707 -0.7845 H 0 0 0 0 0 0 -3.0321 8.3044 -1.6896 H 0 0 0 0 0 0 -4.5925 7.7593 -2.2996 H 0 0 0 0 0 0 -0.4981 5.1074 0.6759 H 0 0 0 0 0 0 0.0448 -0.1863 -0.4149 H 0 0 0 0 0 0 2.1036 -0.9004 0.3829 H 0 0 0 0 0 0 4.4788 -1.5640 0.6824 H 0 0 0 0 0 0 5.6298 2.5769 0.8923 H 0 0 0 0 0 0 3.2580 3.2612 0.5901 H 0 0 0 0 0 0 7.9205 0.9578 4.3364 H 0 0 0 0 0 0 7.4487 1.9323 2.9669 H 0 0 0 0 0 0 5.0296 1.6459 3.5532 H 0 0 0 0 0 0 5.9013 2.2053 4.9604 H 0 0 0 0 0 0 4.3876 -0.6964 3.4457 H 0 0 0 0 0 0 4.8156 -1.7374 4.7828 H 0 0 0 0 0 0 6.3363 -2.1310 2.7911 H 0 0 0 0 0 0 7.2050 -1.6445 4.2249 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 35 1 0 0 0 7 8 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 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00712695 > -19.5736 > 7.71649e-05 > 1 > ZINC00712695-122 $$$$ ZINC00715649 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.4020 4.7158 4.2671 C 0 0 0 0 0 0 0.7530 5.0797 5.5834 C 0 0 0 0 0 0 1.2166 6.3826 5.8485 C 0 0 0 0 0 0 1.3333 7.3247 4.8092 C 0 0 0 0 0 0 0.9798 6.9597 3.4943 C 0 0 0 0 0 0 0.5238 5.6519 3.2110 C 0 0 0 0 0 0 0.1383 5.2896 1.8053 C 0 0 0 0 0 0 -0.3266 6.1268 1.0359 O 0 0 0 0 0 0 0.3956 4.0299 1.4432 N 0 0 0 0 0 0 0.1243 3.4932 0.1207 C 0 0 0 0 0 0 0.6701 2.0854 -0.0259 C 0 0 0 0 0 0 2.0370 1.8204 0.2569 C 0 0 0 0 0 0 2.5611 0.5134 0.1317 C 0 0 0 0 0 0 1.6876 -0.5048 -0.2804 C 0 0 0 0 0 0 0.3606 -0.2514 -0.5588 C 0 0 0 0 0 0 -0.1851 1.0368 -0.4431 C 0 0 0 0 0 0 -0.2532 -1.4019 -0.9334 O 0 0 0 0 0 0 0.7367 -2.3978 -0.8867 C 0 0 0 0 0 0 1.9492 -1.8222 -0.4720 O 0 0 0 0 0 0 1.6528 6.8474 7.5232 S 0 0 0 0 0 0 1.9257 5.6223 8.2896 O 0 0 0 0 0 0 2.6364 7.9388 7.4661 O 0 0 0 0 0 0 0.1699 7.5097 8.1214 N 0 0 0 0 0 0 -0.2052 8.8893 7.7653 C 0 0 0 0 0 0 -0.2649 9.7798 9.0163 C 0 0 0 0 0 0 -1.5886 9.6798 9.7872 C 0 0 0 0 0 0 -1.9029 8.2721 10.3130 C 0 0 0 0 0 0 -2.1327 7.2467 9.1908 C 0 0 0 0 0 0 -0.8416 6.5849 8.6708 C 0 0 0 0 0 0 0.0296 3.7186 4.0813 H 0 0 0 0 0 0 0.6666 4.3710 6.3947 H 0 0 0 0 0 0 1.6919 8.3201 5.0283 H 0 0 0 0 0 0 1.0614 7.6854 2.6962 H 0 0 0 0 0 0 0.8187 3.4144 2.1185 H 0 0 0 0 0 0 0.5826 4.1294 -0.6392 H 0 0 0 0 0 0 -0.9519 3.5086 -0.0613 H 0 0 0 0 0 0 2.6917 2.6236 0.5643 H 0 0 0 0 0 0 3.5989 0.3005 0.3416 H 0 0 0 0 0 0 -1.2277 1.2092 -0.6666 H 0 0 0 0 0 0 0.8606 -2.8370 -1.8773 H 0 0 0 0 0 0 0.4408 -3.1758 -0.1820 H 0 0 0 0 0 0 0.5507 9.2972 7.0936 H 0 0 0 0 0 0 -1.1362 8.9064 7.1989 H 0 0 0 0 0 0 -0.1316 10.8176 8.7086 H 0 0 0 0 0 0 0.5777 9.5572 9.6732 H 0 0 0 0 0 0 -2.4071 10.0265 9.1552 H 0 0 0 0 0 0 -1.5519 10.3697 10.6311 H 0 0 0 0 0 0 -2.8082 8.3332 10.9182 H 0 0 0 0 0 0 -1.1149 7.9299 10.9857 H 0 0 0 0 0 0 -2.7098 7.6844 8.3759 H 0 0 0 0 0 0 -2.7637 6.4503 9.5874 H 0 0 0 0 0 0 -1.0974 5.8568 7.9006 H 0 0 0 0 0 0 -0.3776 6.0153 9.4779 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 20 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00715649 > 6.00069 > 0.000101855 > 1 > ZINC00715649-123 $$$$ ZINC00719441 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.3555 -0.3064 -0.1163 C 0 0 0 0 0 0 4.9459 0.2358 -0.3941 C 0 0 1 0 0 0 4.8161 0.2927 -1.4762 H 0 0 0 0 0 0 3.8536 -0.7173 0.1410 C 0 0 0 0 0 0 2.4243 -0.2335 -0.1808 C 0 0 0 0 0 0 2.2512 1.2435 0.0506 C 0 0 0 0 0 0 3.3301 2.0782 0.2002 C 0 0 0 0 0 0 2.8500 3.7397 0.4294 S 0 0 0 0 0 0 1.1654 3.3085 0.3258 C 0 0 0 0 0 0 1.0144 1.9614 0.1198 C 0 0 0 0 0 0 -0.3817 1.4555 -0.0037 C 0 0 0 0 0 0 -0.6454 0.2610 -0.1701 O 0 0 0 0 0 0 -1.3391 2.4120 0.0971 N 0 0 0 0 0 0 -1.0272 3.7757 0.3308 C 0 0 0 0 0 0 0.1773 4.2611 0.4430 N 0 0 0 0 0 0 -2.7554 2.0643 -0.0889 C 0 0 0 0 0 0 -3.4663 2.0072 1.2586 C 0 0 0 0 0 0 -3.8632 3.0492 1.7757 O 0 0 0 0 0 0 -3.5983 0.7926 1.8101 N 0 0 0 0 0 0 -4.1906 0.5673 3.0057 N 0 0 0 0 0 0 -4.1973 -0.6420 3.4413 C 0 0 0 0 0 0 -4.8105 -1.0076 4.7280 C 0 0 0 0 0 0 -5.4243 -0.0435 5.5596 C 0 0 0 0 0 0 -6.0041 -0.4197 6.7873 C 0 0 0 0 0 0 -5.9803 -1.7724 7.2068 C 0 0 0 0 0 0 -5.3675 -2.7291 6.3746 C 0 0 0 0 0 0 -4.7873 -2.3543 5.1471 C 0 0 0 0 0 0 -6.5211 -2.2292 8.3881 O 0 0 0 0 0 0 -7.1412 -1.2857 9.2495 C 0 0 0 0 0 0 4.7634 1.6615 0.1698 C 0 0 0 0 0 0 6.4950 -1.2898 -0.5661 H 0 0 0 0 0 0 7.1182 0.3543 -0.5298 H 0 0 0 0 0 0 6.5422 -0.4009 0.9539 H 0 0 0 0 0 0 3.9598 -0.7884 1.2245 H 0 0 0 0 0 0 3.9943 -1.7271 -0.2457 H 0 0 0 0 0 0 1.7119 -0.8049 0.4149 H 0 0 0 0 0 0 2.1961 -0.4603 -1.2227 H 0 0 0 0 0 0 -1.9043 4.4213 0.4077 H 0 0 0 0 0 0 -3.2470 2.8187 -0.7054 H 0 0 0 0 0 0 -2.8962 1.1262 -0.6285 H 0 0 0 0 0 0 -3.2088 -0.0145 1.3438 H 0 0 0 0 0 0 -3.7378 -1.4394 2.8545 H 0 0 0 0 0 0 -5.4542 0.9952 5.2607 H 0 0 0 0 0 0 -6.4607 0.3518 7.3878 H 0 0 0 0 0 0 -5.3436 -3.7635 6.6852 H 0 0 0 0 0 0 -4.3244 -3.1119 4.5317 H 0 0 0 0 0 0 -7.9916 -0.8030 8.7660 H 0 0 0 0 0 0 -7.5143 -1.7987 10.1359 H 0 0 0 0 0 0 -6.4341 -0.5248 9.5826 H 0 0 0 0 0 0 5.3474 2.3733 -0.4149 H 0 0 0 0 0 0 5.1542 1.7079 1.1869 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 30 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 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 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 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00719441 > 2_S_30_4_1_3 > -6.19682 > 4.40393e-05 > 1 > 2_S_30_4_1_3 > 2_S_30_4_1_3 > ZINC00719441-124 $$$$ ZINC00719885 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.4410 12.6872 -8.5585 C 0 0 0 0 0 0 0.8683 11.5713 -9.4445 C 0 0 0 0 0 0 1.7587 11.2912 -10.6612 C 0 0 0 0 0 0 0.7737 10.3692 -8.6919 O 0 0 0 0 0 0 -0.3696 10.0384 -8.0496 C 0 0 0 0 0 0 -1.3829 10.7400 -8.0500 O 0 0 0 0 0 0 -0.2758 8.7335 -7.3318 C 0 0 0 0 0 0 -1.3948 8.2551 -6.6149 C 0 0 0 0 0 0 -1.3373 7.0267 -5.9284 C 0 0 0 0 0 0 -0.1623 6.2469 -5.9481 C 0 0 0 0 0 0 0.9644 6.7260 -6.6576 C 0 0 0 0 0 0 0.9057 7.9549 -7.3439 C 0 0 0 0 0 0 -0.1834 5.0269 -5.2193 N 0 0 0 0 0 0 0.6702 3.9879 -5.2360 C 0 0 0 0 0 0 1.6757 3.9209 -5.9379 O 0 0 0 0 0 0 0.3375 2.8184 -4.3087 C 0 0 0 0 0 0 -1.3012 2.9197 -3.5042 S 0 0 0 0 0 0 -1.2350 1.4449 -2.5344 C 0 0 0 0 0 0 -0.2120 0.5921 -2.5375 N 0 0 0 0 0 0 -0.5653 -0.4058 -1.6639 N 0 0 0 0 0 0 -1.7716 -0.0791 -1.1878 C 0 0 0 0 0 0 -2.2429 1.0767 -1.7166 N 0 0 0 0 0 0 -3.5098 1.7612 -1.4998 C 0 0 0 0 0 0 -3.3903 2.8914 -0.4952 C 0 0 0 0 0 0 -3.6773 4.1742 -0.7629 C 0 0 0 0 0 0 -2.4480 -0.9400 -0.2181 C 0 0 0 0 0 0 -3.3549 -0.5408 0.8045 C 0 0 0 0 0 0 -3.7070 -1.6972 1.4449 C 0 0 0 0 0 0 -3.0768 -2.7746 0.8930 O 0 0 0 0 0 0 -2.3033 -2.2944 -0.1210 C 0 0 0 0 0 0 1.5410 13.6182 -9.1167 H 0 0 0 0 0 0 0.7888 12.8842 -7.7071 H 0 0 0 0 0 0 2.4247 12.4210 -8.1706 H 0 0 0 0 0 0 -0.1151 11.8720 -9.8101 H 0 0 0 0 0 0 1.3340 10.5004 -11.2802 H 0 0 0 0 0 0 1.8616 12.1791 -11.2852 H 0 0 0 0 0 0 2.7577 10.9762 -10.3583 H 0 0 0 0 0 0 -2.3080 8.8334 -6.5895 H 0 0 0 0 0 0 -2.2106 6.6885 -5.3900 H 0 0 0 0 0 0 1.8912 6.1733 -6.6879 H 0 0 0 0 0 0 1.7837 8.2890 -7.8776 H 0 0 0 0 0 0 -0.9809 4.8785 -4.6183 H 0 0 0 0 0 0 1.1126 2.7650 -3.5433 H 0 0 0 0 0 0 0.3964 1.8956 -4.8873 H 0 0 0 0 0 0 -4.2624 1.0460 -1.1710 H 0 0 0 0 0 0 -3.8672 2.1448 -2.4564 H 0 0 0 0 0 0 -3.0485 2.6275 0.4957 H 0 0 0 0 0 0 -3.5720 4.9378 -0.0054 H 0 0 0 0 0 0 -4.0197 4.4838 -1.7400 H 0 0 0 0 0 0 -3.7025 0.4495 1.0533 H 0 0 0 0 0 0 -4.3576 -1.9259 2.2774 H 0 0 0 0 0 0 -1.7211 -3.0252 -0.6644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 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 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 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 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 M END > ZINC00719885 > 0.516578 > 0.000116933 > 1 > ZINC00719885-125 $$$$ ZINC00719901 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -5.7928 0.4630 -1.7816 C 0 0 0 0 0 0 -4.7971 0.7068 -0.6463 C 0 0 0 0 0 0 -3.5239 0.9691 -1.2180 O 0 0 0 0 0 0 -2.4633 1.2176 -0.3760 C 0 0 0 0 0 0 -2.5559 1.2336 1.0411 C 0 0 0 0 0 0 -1.4187 1.4974 1.8308 C 0 0 0 0 0 0 -0.1921 1.7441 1.1927 C 0 0 0 0 0 0 -0.0661 1.7353 -0.2259 C 0 0 0 0 0 0 -1.2189 1.4689 -0.9914 C 0 0 0 0 0 0 1.2363 2.0053 -0.6147 N 0 0 0 0 0 0 1.8602 2.1676 0.5497 C 0 0 0 0 0 0 1.0860 2.0295 1.6347 N 0 0 0 0 0 0 1.4276 2.1282 2.5755 H 0 0 0 0 0 0 3.5632 2.5384 0.7398 S 0 0 0 0 0 0 4.0393 2.6133 -1.0206 C 0 0 0 0 0 0 5.5000 2.9852 -1.2698 C 0 0 0 0 0 0 5.9990 2.7377 -2.3650 O 0 0 0 0 0 0 6.1456 3.5996 -0.2624 N 0 0 0 0 0 0 7.4829 4.0955 -0.1846 C 0 0 0 0 0 0 8.5036 3.5568 -1.0177 C 0 0 0 0 0 0 9.8056 4.0589 -0.9017 C 0 0 0 0 0 0 10.1159 5.0461 0.0018 C 0 0 0 0 0 0 9.1485 5.5948 0.8519 C 0 0 0 0 0 0 7.8092 5.1231 0.7692 C 0 0 0 0 0 0 6.7942 5.7066 1.7108 C 0 0 0 0 0 0 5.6969 5.1988 1.9447 O 0 0 0 0 0 0 7.1372 7.0191 2.4099 C 0 0 0 0 0 0 11.4367 5.3441 -0.0816 O 0 0 0 0 0 0 11.9555 4.5059 -1.0829 C 0 0 0 0 0 0 10.9220 3.6991 -1.5846 O 0 0 0 0 0 0 -5.8606 1.3343 -2.4332 H 0 0 0 0 0 0 -5.4870 -0.3876 -2.3911 H 0 0 0 0 0 0 -6.7891 0.2564 -1.3910 H 0 0 0 0 0 0 -4.7516 -0.1733 -0.0030 H 0 0 0 0 0 0 -5.1267 1.5557 -0.0453 H 0 0 0 0 0 0 -3.4925 1.0455 1.5450 H 0 0 0 0 0 0 -1.4954 1.5081 2.9071 H 0 0 0 0 0 0 -1.1424 1.4579 -2.0668 H 0 0 0 0 0 0 3.8416 1.6457 -1.4835 H 0 0 0 0 0 0 3.4135 3.3449 -1.5323 H 0 0 0 0 0 0 5.5587 3.8003 0.5423 H 0 0 0 0 0 0 8.3159 2.7687 -1.7310 H 0 0 0 0 0 0 9.4560 6.3547 1.5536 H 0 0 0 0 0 0 7.5234 7.7449 1.6946 H 0 0 0 0 0 0 6.2451 7.4395 2.8738 H 0 0 0 0 0 0 7.8809 6.8522 3.1883 H 0 0 0 0 0 0 12.7410 3.8755 -0.6645 H 0 0 0 0 0 0 12.3703 5.1111 -1.8900 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 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 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00719901 > -15.0852 > 0.000105335 > 1 > ZINC00719901-126 $$$$ ZINC00719901 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.3480 1.3608 0.0628 C 0 0 0 0 0 0 -4.9260 0.8659 -0.2067 C 0 0 0 0 0 0 -4.0154 1.8634 0.2326 O 0 0 0 0 0 0 -2.6671 1.6289 0.0881 C 0 0 0 0 0 0 -2.1151 0.4491 -0.4774 C 0 0 0 0 0 0 -0.7171 0.2874 -0.5894 C 0 0 0 0 0 0 0.1568 1.2969 -0.1404 C 0 0 0 0 0 0 -0.4113 2.4740 0.4244 C 0 0 0 0 0 0 -1.8015 2.6446 0.5400 C 0 0 0 0 0 0 0.6908 3.2429 0.7550 N 0 0 0 0 0 0 1.7803 2.5473 0.4019 C 0 0 0 0 0 0 1.5390 1.3591 -0.1481 N 0 0 0 0 0 0 0.7257 4.1547 1.1787 H 0 0 0 0 0 0 3.3726 3.2271 0.6781 S 0 0 0 0 0 0 4.3857 1.8806 -0.0233 C 0 0 0 0 0 0 5.8909 2.1429 -0.0151 C 0 0 0 0 0 0 6.6599 1.1980 -0.1741 O 0 0 0 0 0 0 6.2802 3.4213 0.1379 N 0 0 0 0 0 0 7.5883 3.9947 0.1612 C 0 0 0 0 0 0 8.7161 3.2073 0.5275 C 0 0 0 0 0 0 9.9805 3.8087 0.5533 C 0 0 0 0 0 0 10.1497 5.1366 0.2449 C 0 0 0 0 0 0 9.0680 5.9532 -0.1058 C 0 0 0 0 0 0 7.7633 5.3888 -0.1526 C 0 0 0 0 0 0 6.6144 6.2909 -0.5041 C 0 0 0 0 0 0 5.4315 6.0122 -0.3047 O 0 0 0 0 0 0 6.9308 7.6301 -1.1639 C 0 0 0 0 0 0 11.4605 5.4682 0.3535 O 0 0 0 0 0 0 12.1222 4.2908 0.7409 C 0 0 0 0 0 0 11.1801 3.2580 0.8692 O 0 0 0 0 0 0 -6.5002 1.5468 1.1260 H 0 0 0 0 0 0 -6.5442 2.2905 -0.4716 H 0 0 0 0 0 0 -7.0854 0.6256 -0.2591 H 0 0 0 0 0 0 -4.7991 0.6778 -1.2740 H 0 0 0 0 0 0 -4.7550 -0.0687 0.3298 H 0 0 0 0 0 0 -2.7456 -0.3512 -0.8347 H 0 0 0 0 0 0 -0.3010 -0.6101 -1.0192 H 0 0 0 0 0 0 -2.2172 3.5421 0.9702 H 0 0 0 0 0 0 4.1895 0.9626 0.5318 H 0 0 0 0 0 0 4.0808 1.7008 -1.0545 H 0 0 0 0 0 0 5.5120 4.0856 0.1709 H 0 0 0 0 0 0 8.6346 2.1650 0.7955 H 0 0 0 0 0 0 9.2607 6.9931 -0.3197 H 0 0 0 0 0 0 7.6330 7.4959 -1.9863 H 0 0 0 0 0 0 6.0193 8.0745 -1.5632 H 0 0 0 0 0 0 7.3576 8.3205 -0.4371 H 0 0 0 0 0 0 12.6243 4.4483 1.6962 H 0 0 0 0 0 0 12.8607 4.0190 -0.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 14 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 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 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00719901 > -15.925 > 9.22028e-05 > 1 > ZINC00719901-127 $$$$ ZINC00719901 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.5515 -1.4669 0.1267 C 0 0 0 0 0 0 -3.1930 -0.9001 0.5422 C 0 0 0 0 0 0 -2.9841 0.3197 -0.1578 O 0 0 0 0 0 0 -1.8185 1.0189 0.0548 C 0 0 0 0 0 0 -0.7898 0.6023 0.9404 C 0 0 0 0 0 0 0.3886 1.3596 1.1212 C 0 0 0 0 0 0 0.4917 2.5366 0.3888 C 0 0 0 0 0 0 -0.5227 2.9579 -0.4940 C 0 0 0 0 0 0 -1.6859 2.2179 -0.6778 C 0 0 0 0 0 0 1.1321 4.4775 -0.5462 C 0 0 0 0 0 0 1.4914 3.5005 0.3233 N 0 0 0 0 0 0 2.3981 3.5118 0.8072 H 0 0 0 0 0 0 2.0600 5.9110 -0.9874 S 0 0 0 0 0 0 3.1967 6.3033 0.3819 C 0 0 0 0 0 0 4.2598 5.2294 0.6077 C 0 0 0 0 0 0 3.9163 4.1717 1.1402 O 0 0 0 0 0 0 5.4919 5.4998 0.1497 N 0 0 0 0 0 0 6.6908 4.7221 0.1771 C 0 0 0 0 0 0 6.8298 3.6227 1.0709 C 0 0 0 0 0 0 8.0260 2.8953 1.0652 C 0 0 0 0 0 0 9.0635 3.2266 0.2288 C 0 0 0 0 0 0 8.9792 4.3092 -0.6545 C 0 0 0 0 0 0 7.7846 5.0809 -0.6901 C 0 0 0 0 0 0 7.7213 6.2551 -1.6308 C 0 0 0 0 0 0 6.7686 7.0366 -1.6817 O 0 0 0 0 0 0 8.8937 6.4935 -2.5780 C 0 0 0 0 0 0 10.0988 2.3733 0.4256 O 0 0 0 0 0 0 9.6808 1.4867 1.4321 C 0 0 0 0 0 0 8.3721 1.8218 1.8195 O 0 0 0 0 0 0 -5.3570 -0.7727 0.3678 H 0 0 0 0 0 0 -4.5854 -1.6588 -0.9461 H 0 0 0 0 0 0 -4.7572 -2.4067 0.6398 H 0 0 0 0 0 0 -2.4085 -1.6191 0.3006 H 0 0 0 0 0 0 -3.1832 -0.7293 1.6199 H 0 0 0 0 0 0 -0.8854 -0.3161 1.5035 H 0 0 0 0 0 0 1.1617 1.0242 1.7999 H 0 0 0 0 0 0 -2.4782 2.5186 -1.3488 H 0 0 0 0 0 0 3.6723 7.2636 0.1770 H 0 0 0 0 0 0 2.6211 6.4324 1.2991 H 0 0 0 0 0 0 5.5864 6.3678 -0.3722 H 0 0 0 0 0 0 6.0606 3.3273 1.7663 H 0 0 0 0 0 0 9.8351 4.5247 -1.2757 H 0 0 0 0 0 0 9.0728 5.6145 -3.1968 H 0 0 0 0 0 0 8.6791 7.3348 -3.2371 H 0 0 0 0 0 0 9.7982 6.7254 -2.0160 H 0 0 0 0 0 0 10.3496 1.5656 2.2905 H 0 0 0 0 0 0 9.7030 0.4639 1.0533 H 0 0 0 0 0 0 -0.0865 4.1589 -1.0550 N 0 3 0 0 0 0 -0.5694 4.7300 -1.7369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 48 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 48 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 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 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 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 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC00719901 > 7.09136 > 7.41947e-05 > 1 > ZINC00719901-128 $$$$ ZINC00720300 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3202 4.1195 4.4091 C 0 0 0 0 0 0 -1.9684 3.4780 4.7262 C 0 0 0 0 0 0 -1.6604 2.5568 3.6916 O 0 0 0 0 0 0 -0.4867 1.8358 3.7744 C 0 0 0 0 0 0 0.4549 1.9862 4.8228 C 0 0 0 0 0 0 1.6306 1.2148 4.8465 C 0 0 0 0 0 0 1.8840 0.2784 3.8270 C 0 0 0 0 0 0 0.9548 0.1316 2.7768 C 0 0 0 0 0 0 -0.2342 0.9016 2.7435 C 0 0 0 0 0 0 -1.1837 0.7948 1.7477 O 0 0 0 0 0 0 -0.9954 -0.1717 0.7254 C 0 0 0 0 0 0 -2.1981 -0.1121 -0.2174 C 0 0 0 0 0 0 3.1483 -0.5660 3.8553 C 0 0 0 0 0 0 2.8336 -1.9904 3.8357 N 0 0 0 0 0 0 2.8700 -2.7866 2.6948 C 0 0 0 0 0 0 3.2052 -2.5467 1.3470 C 0 0 0 0 0 0 3.1200 -3.6027 0.4179 C 0 0 0 0 0 0 2.7025 -4.8823 0.8386 C 0 0 0 0 0 0 2.3667 -5.1132 2.1894 C 0 0 0 0 0 0 2.4458 -4.0680 3.1327 C 0 0 0 0 0 0 2.1639 -4.0653 4.4799 N 0 0 0 0 0 0 2.4200 -2.8021 4.8581 C 0 0 0 0 0 0 2.2322 -2.4180 6.2811 C 0 0 0 0 0 0 1.6471 -3.1834 7.3356 C 0 0 0 0 0 0 1.6535 -2.4983 8.4538 N 0 0 0 0 0 0 2.2479 -1.2744 8.1170 O 0 0 0 0 0 0 2.5994 -1.2529 6.7585 N 0 0 0 0 0 0 1.1492 -4.4981 7.1463 N 0 0 0 0 0 0 0.5571 -5.3086 8.0334 C 0 0 0 0 0 0 0.3381 -5.0227 9.2063 O 0 0 0 0 0 0 0.1383 -6.6753 7.5080 C 0 0 0 0 0 0 -4.1041 3.3642 4.3495 H 0 0 0 0 0 0 -3.6027 4.8384 5.1781 H 0 0 0 0 0 0 -3.2873 4.6432 3.4535 H 0 0 0 0 0 0 -2.0220 2.9670 5.6888 H 0 0 0 0 0 0 -1.2013 4.2514 4.7886 H 0 0 0 0 0 0 0.2976 2.6878 5.6268 H 0 0 0 0 0 0 2.3314 1.3425 5.6595 H 0 0 0 0 0 0 1.1706 -0.5854 2.0014 H 0 0 0 0 0 0 -0.9156 -1.1718 1.1547 H 0 0 0 0 0 0 -0.0816 0.0374 0.1671 H 0 0 0 0 0 0 -2.1007 -0.8389 -1.0236 H 0 0 0 0 0 0 -3.1229 -0.3253 0.3190 H 0 0 0 0 0 0 -2.2924 0.8776 -0.6649 H 0 0 0 0 0 0 3.7488 -0.3178 2.9801 H 0 0 0 0 0 0 3.7794 -0.3305 4.7116 H 0 0 0 0 0 0 3.5224 -1.5672 1.0229 H 0 0 0 0 0 0 3.3752 -3.4341 -0.6206 H 0 0 0 0 0 0 2.6391 -5.6900 0.1214 H 0 0 0 0 0 0 2.0458 -6.0924 2.5098 H 0 0 0 0 0 0 1.2749 -4.8497 6.2041 H 0 0 0 0 0 0 1.0037 -7.2277 7.1420 H 0 0 0 0 0 0 -0.3266 -7.2603 8.3023 H 0 0 0 0 0 0 -0.5831 -6.5701 6.6977 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 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 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00720300 > 12.4763 > 8.42858e-05 > 1 > ZINC00720300-129 $$$$ ZINC00720300 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.9056 3.1321 6.0203 C 0 0 0 0 0 0 -1.4480 2.7163 5.8165 C 0 0 0 0 0 0 -1.4144 1.6677 4.8592 O 0 0 0 0 0 0 -0.1906 1.1647 4.4726 C 0 0 0 0 0 0 1.0405 1.5553 5.0555 C 0 0 0 0 0 0 2.2441 0.9428 4.6627 C 0 0 0 0 0 0 2.2338 -0.0616 3.6773 C 0 0 0 0 0 0 1.0210 -0.4092 3.0486 C 0 0 0 0 0 0 -0.1977 0.1862 3.4529 C 0 0 0 0 0 0 -1.4243 -0.1826 2.9435 O 0 0 0 0 0 0 -1.4616 -0.9265 1.7351 C 0 0 0 0 0 0 -2.9185 -1.0282 1.2821 C 0 0 0 0 0 0 3.4959 -0.8462 3.3680 C 0 0 0 0 0 0 3.2518 -2.2827 3.6096 N 0 0 0 0 0 0 3.6280 -3.2344 2.6560 C 0 0 0 0 0 0 4.2772 -3.1407 1.4250 C 0 0 0 0 0 0 4.4702 -4.3420 0.7076 C 0 0 0 0 0 0 4.0194 -5.5803 1.2130 C 0 0 0 0 0 0 3.3618 -5.6684 2.4604 C 0 0 0 0 0 0 3.1879 -4.4777 3.1633 C 0 0 0 0 0 0 2.6574 -2.8908 4.6844 C 0 0 0 0 0 0 2.2055 -2.2438 5.9265 C 0 0 0 0 0 0 0.9015 -1.8998 6.4097 C 0 0 0 0 0 0 0.9993 -1.1994 7.5095 N 0 0 0 0 0 0 2.3782 -1.1120 7.7556 O 0 0 0 0 0 0 3.1067 -1.7610 6.7454 N 0 0 0 0 0 0 -0.3510 -2.1421 5.8010 N 0 0 0 0 0 0 -0.7555 -3.2893 5.2482 C 0 0 0 0 0 0 -0.0380 -4.2870 5.1690 O 0 0 0 0 0 0 -2.1755 -3.3271 4.7017 C 0 0 0 0 0 0 -3.5050 2.2960 6.3807 H 0 0 0 0 0 0 -2.9838 3.9394 6.7487 H 0 0 0 0 0 0 -3.3456 3.4811 5.0858 H 0 0 0 0 0 0 -1.0274 2.3805 6.7656 H 0 0 0 0 0 0 -0.8682 3.5722 5.4670 H 0 0 0 0 0 0 1.0855 2.3021 5.8337 H 0 0 0 0 0 0 3.1650 1.2220 5.1560 H 0 0 0 0 0 0 1.0381 -1.1809 2.2953 H 0 0 0 0 0 0 -1.0590 -1.9279 1.8925 H 0 0 0 0 0 0 -0.8687 -0.4340 0.9625 H 0 0 0 0 0 0 -3.0029 -1.5907 0.3522 H 0 0 0 0 0 0 -3.5307 -1.5270 2.0335 H 0 0 0 0 0 0 -3.3422 -0.0378 1.1125 H 0 0 0 0 0 0 3.7768 -0.6629 2.3321 H 0 0 0 0 0 0 4.3255 -0.5296 4.0032 H 0 0 0 0 0 0 4.6288 -2.2017 1.0207 H 0 0 0 0 0 0 4.9740 -4.3112 -0.2528 H 0 0 0 0 0 0 4.1845 -6.4801 0.6300 H 0 0 0 0 0 0 3.0201 -6.6220 2.8410 H 0 0 0 0 0 0 -1.0378 -1.4076 5.9063 H 0 0 0 0 0 0 -2.2497 -4.0392 3.8795 H 0 0 0 0 0 0 -2.8710 -3.6358 5.4825 H 0 0 0 0 0 0 -2.4855 -2.3494 4.3307 H 0 0 0 0 0 0 2.5957 -4.2192 4.3969 N 0 3 0 0 0 0 2.0683 -4.8557 4.9872 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 54 2 0 0 0 22 26 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 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00720300 > 20.5664 > 7.97631e-05 > 1 > ZINC00720300-130 $$$$ ZINC00720430 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.8701 6.2652 3.4992 C 0 0 0 0 0 0 2.8000 5.7329 4.3471 N 0 0 0 0 0 0 2.2210 4.4814 4.0195 C 0 0 0 0 0 0 1.2407 4.0310 4.8263 C 0 0 0 0 0 0 0.7430 4.7308 5.9892 C 0 0 0 0 0 0 -0.1590 4.2408 6.6698 O 0 0 0 0 0 0 1.3613 5.9246 6.2214 N 0 0 0 0 0 0 2.3726 6.4486 5.4397 C 0 0 0 0 0 0 2.8874 7.5384 5.7128 O 0 0 0 0 0 0 0.9315 6.7232 7.3842 C 0 0 0 0 0 0 0.8567 2.8200 4.2902 N 0 0 0 0 0 0 0.0365 1.7495 4.3854 C 0 0 0 0 0 0 0.2983 0.8759 3.3514 C 0 0 0 0 0 0 1.3377 1.4698 2.6045 N 0 0 0 0 0 0 1.6545 2.6445 3.1944 C 0 0 0 0 0 0 2.5113 3.6108 2.9625 N 0 0 0 0 0 0 2.0209 1.1010 1.3738 C 0 0 0 0 0 0 1.4559 1.8550 0.1551 C 0 0 1 0 0 0 1.6707 2.9194 0.2683 H 0 0 0 0 0 0 2.0992 1.3761 -1.1358 C 0 0 0 0 0 0 1.7243 0.1419 -1.7132 C 0 0 0 0 0 0 2.3353 -0.2994 -2.9032 C 0 0 0 0 0 0 3.3245 0.4888 -3.5220 C 0 0 0 0 0 0 3.7031 1.7184 -2.9502 C 0 0 0 0 0 0 3.0927 2.1602 -1.7601 C 0 0 0 0 0 0 0.0466 1.7329 0.1248 O 0 0 0 0 0 0 -0.3259 -0.3837 2.9790 C 0 0 0 0 0 0 -1.7129 -0.4360 2.7398 C 0 0 0 0 0 0 -2.3326 -1.6449 2.3668 C 0 0 0 0 0 0 -1.5674 -2.8295 2.2324 C 0 0 0 0 0 0 -0.1824 -2.7731 2.4822 C 0 0 0 0 0 0 0.4345 -1.5636 2.8548 C 0 0 0 0 0 0 -2.0860 -4.0527 1.8697 O 0 0 0 0 0 0 -3.4825 -4.1435 1.6286 C 0 0 0 0 0 0 3.5765 7.2268 3.0763 H 0 0 0 0 0 0 4.7786 6.4161 4.0836 H 0 0 0 0 0 0 4.1202 5.6048 2.6692 H 0 0 0 0 0 0 1.7703 6.8841 8.0632 H 0 0 0 0 0 0 0.5741 7.7017 7.0595 H 0 0 0 0 0 0 0.1303 6.2728 7.9718 H 0 0 0 0 0 0 -0.6949 1.6678 5.1762 H 0 0 0 0 0 0 1.9282 0.0262 1.2293 H 0 0 0 0 0 0 3.0881 1.3037 1.4814 H 0 0 0 0 0 0 0.9693 -0.4739 -1.2478 H 0 0 0 0 0 0 2.0447 -1.2427 -3.3427 H 0 0 0 0 0 0 3.7921 0.1510 -4.4357 H 0 0 0 0 0 0 4.4614 2.3242 -3.4250 H 0 0 0 0 0 0 3.3902 3.1055 -1.3285 H 0 0 0 0 0 0 -0.1691 0.8188 0.0291 H 0 0 0 0 0 0 -2.3062 0.4625 2.8325 H 0 0 0 0 0 0 -3.3968 -1.6353 2.1882 H 0 0 0 0 0 0 0.4108 -3.6713 2.3890 H 0 0 0 0 0 0 1.4969 -1.5448 3.0492 H 0 0 0 0 0 0 -3.7867 -3.5028 0.7999 H 0 0 0 0 0 0 -3.7353 -5.1695 1.3612 H 0 0 0 0 0 0 -4.0585 -3.8836 2.5178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 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 10 1 0 0 0 8 9 2 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 27 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 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 26 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC00720430 > 18_R_26_17_20_19 > -4.68454 > 8.03438e-05 > 1 > 18_R_26_17_20_19 > 18_R_26_17_20_19 > ZINC00720430-131 $$$$ ZINC00720472 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.9472 1.7603 0.8394 C 0 0 0 0 0 0 -4.6975 1.1709 0.5125 O 0 0 0 0 0 0 -3.5453 1.8264 0.8885 C 0 0 0 0 0 0 -2.3290 1.1934 0.5717 C 0 0 0 0 0 0 -1.0923 1.7852 0.9027 C 0 0 0 0 0 0 -1.0832 3.0204 1.5872 C 0 0 0 0 0 0 -2.2837 3.6764 1.9155 C 0 0 0 0 0 0 -3.5166 3.0747 1.5594 C 0 0 0 0 0 0 -2.1655 4.8813 2.5733 O 0 0 0 0 0 0 -3.3527 5.5689 2.9402 C 0 0 0 0 0 0 0.1704 1.0743 0.5586 C 0 0 0 0 0 0 0.2350 -0.1546 0.5989 O 0 0 0 0 0 0 1.3545 1.8946 0.1631 C 0 0 0 0 0 0 1.2165 3.1038 -0.5584 C 0 0 0 0 0 0 2.3524 3.8515 -0.9275 C 0 0 0 0 0 0 3.6483 3.4022 -0.5811 C 0 0 0 0 0 0 3.7873 2.1784 0.1079 C 0 0 0 0 0 0 2.6512 1.4314 0.4773 C 0 0 0 0 0 0 4.8728 4.1790 -0.9742 C 0 0 0 0 0 0 5.9217 3.5952 -1.2366 O 0 0 0 0 0 0 4.7189 5.5128 -0.9229 N 0 0 0 0 0 0 5.6017 6.5029 -1.2356 C 0 0 0 0 0 0 5.3543 7.8614 -1.1252 C 0 0 0 0 0 0 6.4639 8.6622 -1.5280 C 0 0 0 0 0 0 7.5219 7.9383 -1.9318 C 0 0 0 0 0 0 7.2389 6.2324 -1.8578 S 0 0 0 0 0 0 8.6945 8.7204 -2.3636 C 0 0 0 0 0 0 8.1634 10.1761 -2.2829 C 0 0 0 0 0 0 6.7550 10.1220 -1.6200 C 0 0 0 0 0 0 4.1649 8.5044 -0.6769 C 0 0 0 0 0 0 3.1871 9.0054 -0.3141 N 0 0 0 0 0 0 -6.7518 1.1143 0.4883 H 0 0 0 0 0 0 -6.0642 1.8751 1.9179 H 0 0 0 0 0 0 -6.0691 2.7304 0.3557 H 0 0 0 0 0 0 -2.3492 0.2382 0.0647 H 0 0 0 0 0 0 -0.1467 3.4777 1.8741 H 0 0 0 0 0 0 -4.4415 3.5688 1.8049 H 0 0 0 0 0 0 -3.9440 5.8387 2.0642 H 0 0 0 0 0 0 -3.9634 4.9748 3.6214 H 0 0 0 0 0 0 -3.0884 6.4922 3.4556 H 0 0 0 0 0 0 0.2365 3.4606 -0.8443 H 0 0 0 0 0 0 2.2150 4.7616 -1.4939 H 0 0 0 0 0 0 4.7740 1.8089 0.3535 H 0 0 0 0 0 0 2.7784 0.4950 1.0037 H 0 0 0 0 0 0 3.8089 5.8049 -0.6043 H 0 0 0 0 0 0 9.0072 8.4508 -3.3732 H 0 0 0 0 0 0 9.5329 8.5599 -1.6847 H 0 0 0 0 0 0 8.0675 10.5760 -3.2932 H 0 0 0 0 0 0 8.8470 10.8331 -1.7440 H 0 0 0 0 0 0 6.0107 10.6494 -2.2180 H 0 0 0 0 0 0 6.7732 10.5768 -0.6289 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 11 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 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 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 30 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 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 3 0 0 0 M END > ZINC00720472 > 53.2281 > 9.76552e-05 > 1 > ZINC00720472-132 $$$$ ZINC00723599 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.3170 -11.4686 -12.2547 C 0 0 0 0 0 0 2.0749 -10.5923 -12.4387 C 0 0 0 0 0 0 1.8119 -9.8980 -11.2320 O 0 0 0 0 0 0 0.7571 -9.0624 -11.1657 C 0 0 0 0 0 0 -0.0095 -8.8604 -12.1092 O 0 0 0 0 0 0 0.6137 -8.4079 -9.8323 C 0 0 0 0 0 0 -0.4529 -7.5056 -9.6171 C 0 0 0 0 0 0 -0.6176 -6.8698 -8.3714 C 0 0 0 0 0 0 0.2865 -7.1294 -7.3180 C 0 0 0 0 0 0 1.3552 -8.0295 -7.5245 C 0 0 0 0 0 0 1.5169 -8.6632 -8.7720 C 0 0 0 0 0 0 0.1220 -6.4862 -6.0542 N 0 0 0 0 0 0 0.8478 -5.3589 -5.8002 C 0 0 0 0 0 0 1.6307 -4.9111 -6.6468 O 0 0 0 0 0 0 0.6738 -4.7092 -4.4864 C 0 0 0 0 0 0 1.4066 -3.6006 -4.1991 C 0 0 0 0 0 0 1.4996 -2.8124 -2.9582 C 0 0 0 0 0 0 1.7754 -3.4053 -1.7087 C 0 0 0 0 0 0 1.8839 -2.6147 -0.5486 C 0 0 0 0 0 0 1.7308 -1.2094 -0.6077 C 0 0 0 0 0 0 1.4684 -0.6218 -1.8679 C 0 0 0 0 0 0 1.3591 -1.4129 -3.0277 C 0 0 0 0 0 0 1.8366 -0.4455 0.5115 N 0 0 0 0 0 0 2.3929 -0.9491 1.7651 C 0 0 0 0 0 0 1.3890 0.9442 0.5674 C 0 0 0 0 0 0 -0.3286 -5.3001 -3.5835 C 0 0 0 0 0 0 -0.6581 -4.8583 -2.4858 O 0 0 0 0 0 0 -0.9331 -6.4132 -4.0073 N 0 0 0 0 0 0 -0.7587 -7.0354 -5.1767 C 0 0 0 0 0 0 -1.3966 -8.0616 -5.4030 O 0 0 0 0 0 0 4.1884 -10.8647 -12.0011 H 0 0 0 0 0 0 3.1679 -12.1969 -11.4571 H 0 0 0 0 0 0 3.5439 -12.0160 -13.1695 H 0 0 0 0 0 0 1.2153 -11.2086 -12.7065 H 0 0 0 0 0 0 2.2336 -9.8794 -13.2493 H 0 0 0 0 0 0 -1.1541 -7.2968 -10.4132 H 0 0 0 0 0 0 -1.4411 -6.1849 -8.2308 H 0 0 0 0 0 0 2.0570 -8.2364 -6.7297 H 0 0 0 0 0 0 2.3438 -9.3461 -8.9028 H 0 0 0 0 0 0 2.0989 -3.2526 -4.9534 H 0 0 0 0 0 0 1.8985 -4.4746 -1.6268 H 0 0 0 0 0 0 2.0762 -3.1138 0.3882 H 0 0 0 0 0 0 1.3572 0.4464 -1.9696 H 0 0 0 0 0 0 1.1635 -0.9339 -3.9758 H 0 0 0 0 0 0 1.6696 -1.5882 2.2732 H 0 0 0 0 0 0 3.2977 -1.5302 1.5818 H 0 0 0 0 0 0 2.6661 -0.1423 2.4464 H 0 0 0 0 0 0 2.1071 1.5965 0.0689 H 0 0 0 0 0 0 0.4208 1.0591 0.0781 H 0 0 0 0 0 0 1.2701 1.2963 1.5929 H 0 0 0 0 0 0 -1.6061 -6.8238 -3.3800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 29 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 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC00723599 > -1.64461 > 0.000153993 > 1 > ZINC00723599-133 $$$$ ZINC00725020 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -9.1480 3.9391 -9.5017 C 0 0 0 0 0 0 -7.8515 4.6960 -9.8334 C 0 0 0 0 0 0 -8.1415 5.9554 -10.6563 C 0 0 0 0 0 0 -7.2170 5.1334 -8.6358 O 0 0 0 0 0 0 -6.4929 4.2431 -7.8698 C 0 0 0 0 0 0 -6.2506 2.8891 -8.2101 C 0 0 0 0 0 0 -5.4927 2.0629 -7.3569 C 0 0 0 0 0 0 -4.9510 2.5702 -6.1570 C 0 0 0 0 0 0 -5.2053 3.9163 -5.8081 C 0 0 0 0 0 0 -5.9637 4.7401 -6.6627 C 0 0 0 0 0 0 -4.1553 1.6688 -5.2565 C 0 0 0 0 0 0 -4.4101 0.4677 -5.1936 O 0 0 0 0 0 0 -3.1278 2.2720 -4.6351 N 0 0 0 0 0 0 -2.1932 1.7376 -3.7076 C 0 0 0 0 0 0 -1.0147 2.4757 -3.4754 C 0 0 0 0 0 0 -0.0505 2.0167 -2.5581 C 0 0 0 0 0 0 -0.2483 0.8138 -1.8437 C 0 0 0 0 0 0 -1.4349 0.0825 -2.0701 C 0 0 0 0 0 0 -2.3999 0.5372 -2.9886 C 0 0 0 0 0 0 0.6727 0.3687 -0.9565 N 0 0 0 0 0 0 2.1057 0.6508 -1.0457 C 0 0 0 0 0 0 2.5532 1.6210 0.0645 C 0 0 0 0 0 0 2.1547 1.1204 1.3936 N 0 0 0 0 0 0 0.7329 0.7369 1.4938 C 0 0 0 0 0 0 0.3214 -0.2053 0.3437 C 0 0 0 0 0 0 3.3213 0.3562 2.4074 S 0 0 0 0 0 0 4.5876 1.0822 2.2536 O 0 0 0 0 0 0 2.7117 0.1790 3.7308 O 0 0 0 0 0 0 3.5331 -1.2891 1.6711 C 0 0 0 0 0 0 -9.6638 3.6285 -10.4104 H 0 0 0 0 0 0 -8.9572 3.0434 -8.9116 H 0 0 0 0 0 0 -9.8306 4.5670 -8.9286 H 0 0 0 0 0 0 -7.1825 4.0722 -10.4265 H 0 0 0 0 0 0 -7.2189 6.4897 -10.8842 H 0 0 0 0 0 0 -8.6238 5.7076 -11.6020 H 0 0 0 0 0 0 -8.7948 6.6396 -10.1142 H 0 0 0 0 0 0 -6.6389 2.4522 -9.1164 H 0 0 0 0 0 0 -5.3241 1.0291 -7.6260 H 0 0 0 0 0 0 -4.8376 4.3275 -4.8794 H 0 0 0 0 0 0 -6.1525 5.7679 -6.3885 H 0 0 0 0 0 0 -2.9899 3.2314 -4.9065 H 0 0 0 0 0 0 -0.8338 3.4019 -4.0006 H 0 0 0 0 0 0 0.8332 2.6150 -2.3987 H 0 0 0 0 0 0 -1.6147 -0.8488 -1.5551 H 0 0 0 0 0 0 -3.2931 -0.0547 -3.1207 H 0 0 0 0 0 0 2.6483 -0.2903 -0.9662 H 0 0 0 0 0 0 2.3687 1.0509 -2.0254 H 0 0 0 0 0 0 2.0957 2.5986 -0.0892 H 0 0 0 0 0 0 3.6318 1.7774 0.0267 H 0 0 0 0 0 0 0.1277 1.6433 1.4591 H 0 0 0 0 0 0 0.5328 0.2733 2.4605 H 0 0 0 0 0 0 -0.7497 -0.3934 0.4190 H 0 0 0 0 0 0 0.8055 -1.1757 0.4464 H 0 0 0 0 0 0 3.9161 -1.1861 0.6608 H 0 0 0 0 0 0 4.2573 -1.8281 2.2784 H 0 0 0 0 0 0 2.5849 -1.8168 1.6876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00725020 > -35.2094 > 7.01246e-05 > 1 > ZINC00725020-134 $$$$ ZINC00729371 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.2942 -1.2054 6.1332 C 0 0 0 0 0 0 0.0641 -1.1809 5.4244 O 0 0 0 0 0 0 0.1037 -0.9680 4.0640 C 0 0 0 0 0 0 -1.1332 -0.8983 3.3928 C 0 0 0 0 0 0 -1.1907 -0.6534 2.0073 C 0 0 0 0 0 0 -0.0021 -0.4769 1.2709 C 0 0 0 0 0 0 1.2411 -0.5628 1.9298 C 0 0 0 0 0 0 1.2965 -0.8064 3.3159 C 0 0 0 0 0 0 -0.0615 -0.1137 -0.2025 C 0 0 0 0 0 0 -0.0653 1.3290 -0.4040 N 0 0 0 0 0 0 -1.2462 2.0514 -0.2631 C 0 0 0 0 0 0 -1.3014 3.3059 0.2343 C 0 0 0 0 0 0 -0.0316 4.0261 0.7190 C 0 0 2 0 0 0 1.2099 3.2994 0.1750 C 0 0 0 0 0 0 1.1243 2.0460 -0.3204 C 0 0 0 0 0 0 2.5247 3.9922 0.1704 C 0 0 0 0 0 0 3.5773 3.4583 -0.1880 O 0 0 0 0 0 0 2.4506 5.2641 0.5989 O 0 0 0 0 0 0 3.6337 6.0358 0.6996 C 0 0 0 0 0 0 0.0056 4.1205 2.2441 C 0 0 0 0 0 0 -0.0237 2.9481 3.0292 C 0 0 0 0 0 0 0.0076 3.0222 4.4341 C 0 0 0 0 0 0 0.0710 4.2812 5.0789 C 0 0 0 0 0 0 0.1022 5.4473 4.2885 C 0 0 0 0 0 0 0.0691 5.3754 2.8838 C 0 0 0 0 0 0 0.1643 6.6528 4.9166 O 0 0 0 0 0 0 0.1057 4.4578 6.4471 O 0 0 0 0 0 0 0.0449 3.2977 7.2646 C 0 0 0 0 0 0 -2.6103 4.0076 0.2896 C 0 0 0 0 0 0 -3.6794 3.4872 -0.0385 O 0 0 0 0 0 0 -2.5106 5.2721 0.7346 O 0 0 0 0 0 0 -3.6834 6.0502 0.8911 C 0 0 0 0 0 0 1.0955 -1.3645 7.1930 H 0 0 0 0 0 0 1.9345 -2.0200 5.7923 H 0 0 0 0 0 0 1.8285 -0.2592 6.0365 H 0 0 0 0 0 0 -2.0491 -1.0173 3.9531 H 0 0 0 0 0 0 -2.1511 -0.5722 1.5190 H 0 0 0 0 0 0 2.1577 -0.4110 1.3782 H 0 0 0 0 0 0 2.2681 -0.8494 3.7832 H 0 0 0 0 0 0 -0.9540 -0.5525 -0.6508 H 0 0 0 0 0 0 0.7900 -0.5571 -0.7205 H 0 0 0 0 0 0 -2.1272 1.5338 -0.6183 H 0 0 0 0 0 0 -0.0400 5.0273 0.2853 H 0 0 0 0 0 0 1.9847 1.5240 -0.7172 H 0 0 0 0 0 0 3.3959 7.0329 1.0696 H 0 0 0 0 0 0 4.3394 5.5745 1.3918 H 0 0 0 0 0 0 4.1157 6.1375 -0.2735 H 0 0 0 0 0 0 -0.0724 1.9804 2.5528 H 0 0 0 0 0 0 -0.0191 2.0965 4.9883 H 0 0 0 0 0 0 0.0931 6.2848 2.3018 H 0 0 0 0 0 0 0.1734 6.4914 5.8503 H 0 0 0 0 0 0 0.0687 3.5936 8.3133 H 0 0 0 0 0 0 -0.8792 2.7416 7.1001 H 0 0 0 0 0 0 0.8975 2.6404 7.0883 H 0 0 0 0 0 0 -4.2004 6.1705 -0.0617 H 0 0 0 0 0 0 -4.3663 5.5830 1.6019 H 0 0 0 0 0 0 -3.4246 7.0398 1.2674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00729371 > 14.3804 > 0.000101199 > 1 > 13_ANS_12_14_20_43 > 13_ANS_12_14_20_43 > ZINC00729371-135 $$$$ ZINC00730375 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.5929 4.6070 -0.3999 C 0 0 0 0 0 0 2.9770 4.2102 0.9540 C 0 0 1 0 0 0 3.4078 3.2533 1.2533 H 0 0 0 0 0 0 3.3965 5.2707 1.9967 C 0 0 0 0 0 0 2.7824 5.0224 3.3714 C 0 0 0 0 0 0 1.2662 5.0169 3.2173 C 0 0 0 0 0 0 0.8275 3.9281 2.2309 C 0 0 0 0 0 0 1.4880 4.0428 0.9066 N 0 0 2 0 0 0 0.7256 3.1172 -0.3716 S 0 0 0 0 0 0 1.2148 3.5980 -1.6717 O 0 0 0 0 0 0 -0.7195 3.0946 -0.1002 O 0 0 0 0 0 0 1.3623 1.4623 -0.0993 C 0 0 0 0 0 0 0.7848 0.6498 0.8939 C 0 0 0 0 0 0 1.2891 -0.6461 1.1212 C 0 0 0 0 0 0 2.3754 -1.1343 0.3531 C 0 0 0 0 0 0 2.9294 -0.3179 -0.6578 C 0 0 0 0 0 0 2.4273 0.9792 -0.8830 C 0 0 0 0 0 0 2.9235 -2.4340 0.5152 N 0 0 0 0 0 0 2.8685 -3.2626 1.5718 C 0 0 0 0 0 0 2.3077 -3.0035 2.6344 O 0 0 0 0 0 0 3.5833 -4.6061 1.4070 C 0 0 0 0 0 0 4.2473 -4.6481 0.1429 O 0 0 0 0 0 0 4.9457 -5.7883 -0.1861 C 0 0 0 0 0 0 5.0573 -6.9264 0.6526 C 0 0 0 0 0 0 5.7950 -8.0506 0.2311 C 0 0 0 0 0 0 6.4266 -8.0522 -1.0255 C 0 0 0 0 0 0 6.3209 -6.9280 -1.8633 C 0 0 0 0 0 0 5.5839 -5.8036 -1.4432 C 0 0 0 0 0 0 7.1343 -9.1330 -1.4271 F 0 0 0 0 0 0 3.0610 5.4469 -0.8489 H 0 0 0 0 0 0 4.6362 4.9031 -0.2878 H 0 0 0 0 0 0 3.5920 3.7829 -1.1103 H 0 0 0 0 0 0 3.1037 6.2623 1.6467 H 0 0 0 0 0 0 4.4832 5.2917 2.0892 H 0 0 0 0 0 0 3.0895 5.8012 4.0700 H 0 0 0 0 0 0 3.1289 4.0716 3.7778 H 0 0 0 0 0 0 0.9208 5.9910 2.8670 H 0 0 0 0 0 0 0.7922 4.8521 4.1856 H 0 0 0 0 0 0 -0.2545 3.9935 2.1119 H 0 0 0 0 0 0 1.0361 2.9428 2.6479 H 0 0 0 0 0 0 -0.0471 1.0247 1.4719 H 0 0 0 0 0 0 0.8198 -1.2516 1.8826 H 0 0 0 0 0 0 3.7474 -0.6756 -1.2664 H 0 0 0 0 0 0 2.8489 1.6049 -1.6557 H 0 0 0 0 0 0 3.4880 -2.7952 -0.2409 H 0 0 0 0 0 0 4.2990 -4.7199 2.2226 H 0 0 0 0 0 0 2.8419 -5.4030 1.4809 H 0 0 0 0 0 0 4.5887 -6.9668 1.6239 H 0 0 0 0 0 0 5.8793 -8.9167 0.8706 H 0 0 0 0 0 0 6.8067 -6.9321 -2.8277 H 0 0 0 0 0 0 5.5082 -4.9450 -2.0938 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 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 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00730375 > 2_S_8_4_1_3 > 5.36026 > 9.48101e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC00730375-136 $$$$ ZINC00730380 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.4060 1.4743 -0.4035 C 0 0 0 0 0 0 -2.9291 1.2151 -0.0550 C 0 0 1 0 0 0 -2.6764 0.2066 -0.3863 H 0 0 0 0 0 0 -2.0674 2.2133 -0.8607 C 0 0 0 0 0 0 -0.5793 2.0991 -0.5427 C 0 0 0 0 0 0 -0.3951 2.3409 0.9508 C 0 0 0 0 0 0 -1.1969 1.3196 1.7664 C 0 0 0 0 0 0 -2.6384 1.2968 1.4134 N 0 0 2 0 0 0 -3.6646 0.4889 2.5820 S 0 0 0 0 0 0 -3.0792 0.7094 3.9127 O 0 0 0 0 0 0 -5.0646 0.8608 2.3316 O 0 0 0 0 0 0 -3.4525 -1.2438 2.1683 C 0 0 0 0 0 0 -4.4314 -1.9118 1.4087 C 0 0 0 0 0 0 -4.2546 -3.2703 1.0786 C 0 0 0 0 0 0 -3.0982 -3.9649 1.4985 C 0 0 0 0 0 0 -2.1303 -3.2880 2.2824 C 0 0 0 0 0 0 -2.3089 -1.9308 2.6156 C 0 0 0 0 0 0 -2.9940 -5.3349 1.1378 N 0 0 0 0 0 0 -1.9003 -6.1109 1.0485 C 0 0 0 0 0 0 -0.7613 -5.7622 1.3532 O 0 0 0 0 0 0 -2.1732 -7.5183 0.6015 C 0 0 0 0 0 0 -3.1488 -7.8003 -0.3813 C 0 0 0 0 0 0 -3.3842 -9.1261 -0.7961 C 0 0 0 0 0 0 -2.6444 -10.2018 -0.2467 C 0 0 0 0 0 0 -1.6573 -9.9064 0.7224 C 0 0 0 0 0 0 -1.4199 -8.5821 1.1374 C 0 0 0 0 0 0 -2.8716 -11.6634 -0.6743 C 0 0 0 0 0 0 -3.2754 -12.5029 0.5538 C 0 0 0 0 0 0 -3.9858 -11.8151 -1.7327 C 0 0 0 0 0 0 -1.5718 -12.2312 -1.2775 C 0 0 0 0 0 0 -4.5433 1.5930 -1.4785 H 0 0 0 0 0 0 -5.0496 0.6475 -0.1102 H 0 0 0 0 0 0 -4.7751 2.3822 0.0756 H 0 0 0 0 0 0 -2.4011 3.2321 -0.6551 H 0 0 0 0 0 0 -2.2176 2.0560 -1.9296 H 0 0 0 0 0 0 -0.2048 1.1128 -0.8193 H 0 0 0 0 0 0 -0.0115 2.8309 -1.1179 H 0 0 0 0 0 0 0.6616 2.2766 1.2128 H 0 0 0 0 0 0 -0.7159 3.3512 1.2099 H 0 0 0 0 0 0 -0.7805 0.3221 1.6252 H 0 0 0 0 0 0 -1.0780 1.5603 2.8233 H 0 0 0 0 0 0 -5.3147 -1.3791 1.0885 H 0 0 0 0 0 0 -5.0150 -3.7687 0.4949 H 0 0 0 0 0 0 -1.2481 -3.7912 2.6503 H 0 0 0 0 0 0 -1.5778 -1.4124 3.2184 H 0 0 0 0 0 0 -3.8446 -5.7911 0.8524 H 0 0 0 0 0 0 -3.7166 -7.0045 -0.8403 H 0 0 0 0 0 0 -4.1393 -9.2894 -1.5490 H 0 0 0 0 0 0 -1.0653 -10.6980 1.1571 H 0 0 0 0 0 0 -0.6544 -8.3810 1.8744 H 0 0 0 0 0 0 -4.1829 -12.1118 1.0153 H 0 0 0 0 0 0 -3.4672 -13.5414 0.2819 H 0 0 0 0 0 0 -2.4997 -12.5125 1.3193 H 0 0 0 0 0 0 -3.7489 -11.2721 -2.6483 H 0 0 0 0 0 0 -4.1261 -12.8599 -2.0122 H 0 0 0 0 0 0 -4.9460 -11.4546 -1.3617 H 0 0 0 0 0 0 -0.7512 -12.2322 -0.5601 H 0 0 0 0 0 0 -1.7033 -13.2603 -1.6131 H 0 0 0 0 0 0 -1.2497 -11.6440 -2.1383 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 9 10 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 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 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 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC00730380 > 2_S_8_4_1_3 > 7.596 > 8.35044e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC00730380-137 $$$$ ZINC00736768 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.2327 -0.4010 -1.3735 C 0 0 0 0 0 0 -3.4580 -1.0966 -1.3266 C 0 0 0 0 0 0 -3.4925 -2.5085 -1.4060 C 0 0 0 0 0 0 -2.2722 -3.2099 -1.5397 C 0 0 0 0 0 0 -1.0463 -2.5164 -1.5874 C 0 0 0 0 0 0 -1.0136 -1.1087 -1.4910 C 0 0 0 0 0 0 0.3036 -0.3882 -1.5623 C 0 0 0 0 0 0 1.2169 -0.8371 -2.2512 O 0 0 0 0 0 0 0.3855 0.7045 -0.7841 N 0 0 0 0 0 0 1.4580 1.6228 -0.6238 C 0 0 0 0 0 0 2.7986 1.3350 -0.9619 C 0 0 0 0 0 0 3.8064 2.2883 -0.7333 C 0 0 0 0 0 0 3.5098 3.5490 -0.1687 C 0 0 0 0 0 0 2.1511 3.8553 0.1410 C 0 0 0 0 0 0 1.1534 2.8781 -0.0631 C 0 0 0 0 0 0 1.7090 5.1839 0.6943 C 0 0 0 0 0 0 1.2046 5.2349 1.8176 O 0 0 0 0 0 0 1.8533 6.2747 -0.0899 N 0 0 0 0 0 0 2.1926 6.2782 -1.5140 C 0 0 0 0 0 0 1.8905 7.6938 -2.0097 C 0 0 0 0 0 0 2.0073 8.5557 -0.7592 C 0 0 0 0 0 0 1.5551 7.6287 0.3700 C 0 0 0 0 0 0 4.5389 4.3947 0.0893 N 0 0 0 0 0 0 5.6482 4.5847 -0.8488 C 0 0 0 0 0 0 6.1780 6.0300 -0.8195 C 0 0 0 0 0 0 6.5376 6.4661 0.6070 C 0 0 0 0 0 0 5.3365 6.2445 1.5354 C 0 0 0 0 0 0 4.8575 4.7866 1.4648 C 0 0 0 0 0 0 -4.7785 -3.2349 -1.3567 N 0 3 0 0 0 0 -4.7562 -4.4593 -1.4311 O 0 0 0 0 0 0 -5.8090 -2.5788 -1.2410 O 0 5 0 0 0 0 -2.2445 0.6788 -1.3349 H 0 0 0 0 0 0 -4.3808 -0.5410 -1.2367 H 0 0 0 0 0 0 -2.2735 -4.2885 -1.6111 H 0 0 0 0 0 0 -0.1227 -3.0687 -1.6993 H 0 0 0 0 0 0 -0.4570 0.9173 -0.2765 H 0 0 0 0 0 0 3.0886 0.3802 -1.3737 H 0 0 0 0 0 0 4.8258 2.0229 -0.9703 H 0 0 0 0 0 0 0.1345 3.1185 0.2057 H 0 0 0 0 0 0 3.2505 6.0549 -1.6364 H 0 0 0 0 0 0 1.6266 5.5310 -2.0723 H 0 0 0 0 0 0 0.8698 7.7396 -2.3924 H 0 0 0 0 0 0 2.5605 8.0135 -2.8088 H 0 0 0 0 0 0 1.4190 9.4723 -0.8167 H 0 0 0 0 0 0 3.0503 8.8371 -0.6050 H 0 0 0 0 0 0 0.4809 7.7170 0.5402 H 0 0 0 0 0 0 2.0635 7.8564 1.3085 H 0 0 0 0 0 0 6.4503 3.8904 -0.5936 H 0 0 0 0 0 0 5.3286 4.3372 -1.8625 H 0 0 0 0 0 0 5.4259 6.7071 -1.2247 H 0 0 0 0 0 0 7.0494 6.1187 -1.4690 H 0 0 0 0 0 0 6.8388 7.5139 0.6193 H 0 0 0 0 0 0 7.3904 5.8879 0.9647 H 0 0 0 0 0 0 4.5216 6.9119 1.2527 H 0 0 0 0 0 0 5.6030 6.4990 2.5617 H 0 0 0 0 0 0 4.0024 4.6425 2.1263 H 0 0 0 0 0 0 5.6387 4.1243 1.8410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 29 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 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 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00736768 > 61.1194 > 7.29256e-05 > 1 > ZINC00736768-138 $$$$ ZINC00739452 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -7.6037 7.9669 -8.5423 C 0 0 0 0 0 0 -8.6484 7.1992 -7.7082 C 0 0 0 0 0 0 -8.8816 5.8339 -8.3909 C 0 0 0 0 0 0 -9.9843 7.9677 -7.7279 C 0 0 0 0 0 0 -8.1526 7.0677 -6.2566 C 0 0 0 0 0 0 -7.8868 8.2358 -5.5038 C 0 0 0 0 0 0 -7.4335 8.1554 -4.1731 C 0 0 0 0 0 0 -7.2183 6.9015 -3.5675 C 0 0 0 0 0 0 -7.5076 5.7295 -4.2999 C 0 0 0 0 0 0 -7.9607 5.8111 -5.6312 C 0 0 0 0 0 0 -6.7598 6.8310 -2.1367 C 0 0 0 0 0 0 -7.3724 7.4809 -1.2894 O 0 0 0 0 0 0 -5.6990 6.0442 -1.8323 N 0 0 0 0 0 0 -5.3088 5.7870 -0.4401 C 0 0 0 0 0 0 -3.9544 6.4421 -0.1218 C 0 0 0 0 0 0 -2.9270 6.0478 -1.0882 N 0 0 0 0 0 0 -3.3264 6.2327 -2.4847 C 0 0 0 0 0 0 -4.6835 5.5746 -2.7880 C 0 0 0 0 0 0 -1.6884 5.6436 -0.7194 C 0 0 0 0 0 0 -1.0013 4.6565 -1.4597 C 0 0 0 0 0 0 0.2855 4.2348 -1.0751 C 0 0 0 0 0 0 0.9150 4.7944 0.0552 C 0 0 0 0 0 0 0.2301 5.7777 0.8015 C 0 0 0 0 0 0 -1.0580 6.1957 0.4175 C 0 0 0 0 0 0 2.1492 4.3658 0.3812 N 0 0 0 0 0 0 3.2366 4.8939 1.6068 S 0 0 0 0 0 0 2.4721 4.9486 2.8585 O 0 0 0 0 0 0 4.4155 4.0324 1.4639 O 0 0 0 0 0 0 3.6740 6.5806 1.0852 C 0 0 0 0 0 0 -6.6400 7.4564 -8.5298 H 0 0 0 0 0 0 -7.9133 8.0577 -9.5839 H 0 0 0 0 0 0 -7.4411 8.9779 -8.1692 H 0 0 0 0 0 0 -9.6406 5.2478 -7.8712 H 0 0 0 0 0 0 -9.2271 5.9588 -9.4177 H 0 0 0 0 0 0 -7.9659 5.2430 -8.4337 H 0 0 0 0 0 0 -9.8840 8.9780 -7.3317 H 0 0 0 0 0 0 -10.3776 8.0595 -8.7408 H 0 0 0 0 0 0 -10.7389 7.4573 -7.1281 H 0 0 0 0 0 0 -8.0361 9.2117 -5.9409 H 0 0 0 0 0 0 -7.2501 9.0611 -3.6119 H 0 0 0 0 0 0 -7.3829 4.7597 -3.8397 H 0 0 0 0 0 0 -8.1613 4.8864 -6.1492 H 0 0 0 0 0 0 -5.2353 4.7082 -0.2979 H 0 0 0 0 0 0 -6.0582 6.1255 0.2777 H 0 0 0 0 0 0 -3.6646 6.1610 0.8915 H 0 0 0 0 0 0 -4.0530 7.5289 -0.1305 H 0 0 0 0 0 0 -3.3948 7.3051 -2.6751 H 0 0 0 0 0 0 -2.5710 5.8621 -3.1772 H 0 0 0 0 0 0 -4.5994 4.4904 -2.7063 H 0 0 0 0 0 0 -4.9307 5.7819 -3.8279 H 0 0 0 0 0 0 -1.4623 4.1940 -2.3188 H 0 0 0 0 0 0 0.7808 3.4748 -1.6610 H 0 0 0 0 0 0 0.6690 6.2190 1.6830 H 0 0 0 0 0 0 -1.5497 6.9571 1.0037 H 0 0 0 0 0 0 2.4700 3.5322 -0.0854 H 0 0 0 0 0 0 2.7824 7.2016 1.0719 H 0 0 0 0 0 0 4.3892 6.9801 1.8014 H 0 0 0 0 0 0 4.1263 6.5407 0.0972 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 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 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC00739452 > -33.4723 > 8.75918e-05 > 1 > ZINC00739452-139 $$$$ ZINC00742117 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3400 -0.5450 -3.4117 C 0 0 0 0 0 0 2.6860 0.1130 -2.2171 C 0 0 0 0 0 0 1.7231 0.2852 -1.2041 C 0 0 0 0 0 0 0.4078 -0.1943 -1.3689 C 0 0 0 0 0 0 0.0675 -0.8562 -2.5757 C 0 0 0 0 0 0 1.0305 -1.0289 -3.5894 C 0 0 0 0 0 0 -0.4674 0.0181 -0.3269 O 0 0 0 0 0 0 -1.8115 -0.4422 -0.4720 C 0 0 0 0 0 0 -2.6130 -0.1004 0.7863 C 0 0 0 0 0 0 -3.7761 -0.4861 0.8841 O 0 0 0 0 0 0 -1.9577 0.6058 1.7230 N 0 0 0 0 0 0 -2.4001 1.0774 2.9872 C 0 0 0 0 0 0 -3.7549 1.2041 3.3481 C 0 0 0 0 0 0 -4.1051 1.7100 4.6112 C 0 0 0 0 0 0 -3.1359 2.1120 5.5677 C 0 0 0 0 0 0 -1.7577 1.9533 5.1976 C 0 0 0 0 0 0 -1.4198 1.4631 3.9162 C 0 0 0 0 0 0 -0.5924 2.2666 6.0914 C 0 0 0 0 0 0 -0.0194 3.3535 6.0090 O 0 0 0 0 0 0 -0.1928 1.2877 6.9327 N 0 0 0 0 0 0 -0.7765 -0.0518 7.0355 C 0 0 0 0 0 0 0.1386 -0.8312 7.9827 C 0 0 0 0 0 0 0.8110 0.2460 8.8250 C 0 0 0 0 0 0 0.9018 1.4500 7.8858 C 0 0 0 0 0 0 -3.6012 2.6302 6.7497 N 0 0 0 0 0 0 -4.9802 3.0853 6.9503 C 0 0 0 0 0 0 -5.0030 3.9466 8.2093 C 0 0 0 0 0 0 -3.8775 3.3555 9.0338 C 0 0 0 0 0 0 -2.8593 2.9550 7.9706 C 0 0 0 0 0 0 3.0775 -0.6779 -4.1904 H 0 0 0 0 0 0 3.6900 0.4866 -2.0766 H 0 0 0 0 0 0 1.9969 0.7921 -0.2905 H 0 0 0 0 0 0 -0.9249 -1.2422 -2.7518 H 0 0 0 0 0 0 0.7630 -1.5343 -4.5061 H 0 0 0 0 0 0 -2.2925 0.0330 -1.3282 H 0 0 0 0 0 0 -1.8354 -1.5236 -0.6151 H 0 0 0 0 0 0 -0.9926 0.7795 1.4792 H 0 0 0 0 0 0 -4.5489 0.9337 2.6687 H 0 0 0 0 0 0 -5.1608 1.7783 4.8203 H 0 0 0 0 0 0 -0.3748 1.3728 3.6548 H 0 0 0 0 0 0 -1.7843 0.0222 7.4472 H 0 0 0 0 0 0 -0.8484 -0.5437 6.0642 H 0 0 0 0 0 0 0.8932 -1.3672 7.4049 H 0 0 0 0 0 0 -0.4012 -1.5640 8.5838 H 0 0 0 0 0 0 1.7826 -0.0624 9.2129 H 0 0 0 0 0 0 0.1760 0.4937 9.6771 H 0 0 0 0 0 0 1.8467 1.4500 7.3402 H 0 0 0 0 0 0 0.8298 2.3927 8.4315 H 0 0 0 0 0 0 -5.3483 3.6547 6.0951 H 0 0 0 0 0 0 -5.6251 2.2146 7.0801 H 0 0 0 0 0 0 -5.9666 3.9305 8.7193 H 0 0 0 0 0 0 -4.7705 4.9813 7.9534 H 0 0 0 0 0 0 -4.2306 2.4684 9.5616 H 0 0 0 0 0 0 -3.4719 4.0502 9.7699 H 0 0 0 0 0 0 -2.2674 2.1153 8.3309 H 0 0 0 0 0 0 -2.1885 3.7926 7.7712 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 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00742117 > 61.3919 > 7.66525e-05 > 1 > ZINC00742117-140 $$$$ ZINC00742143 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2399 -0.8096 -4.2905 C 0 0 0 0 0 0 0.8636 -1.0680 -4.1387 C 0 0 0 0 0 0 0.2321 -0.8324 -2.9013 C 0 0 0 0 0 0 0.9790 -0.3347 -1.8117 C 0 0 0 0 0 0 2.3562 -0.0815 -1.9653 C 0 0 0 0 0 0 2.9866 -0.3170 -3.2028 C 0 0 0 0 0 0 0.2284 -0.0256 -0.2415 S 0 0 0 0 0 0 -1.5809 0.0313 -0.4854 C 0 0 0 0 0 0 -2.3819 0.4837 0.7381 C 0 0 0 0 0 0 -3.6081 0.4167 0.7021 O 0 0 0 0 0 0 -1.6711 0.9218 1.7914 N 0 0 0 0 0 0 -2.1121 1.4009 3.0535 C 0 0 0 0 0 0 -3.4191 1.8577 3.3085 C 0 0 0 0 0 0 -3.7620 2.3431 4.5817 C 0 0 0 0 0 0 -2.8315 2.3986 5.6525 C 0 0 0 0 0 0 -1.5079 1.9109 5.3860 C 0 0 0 0 0 0 -1.1714 1.4434 4.0957 C 0 0 0 0 0 0 -0.4032 1.8453 6.4010 C 0 0 0 0 0 0 0.4139 2.7620 6.4924 O 0 0 0 0 0 0 -0.3377 0.7255 7.1542 N 0 0 0 0 0 0 -1.2309 -0.4314 7.0583 C 0 0 0 0 0 0 -0.6344 -1.4938 7.9843 C 0 0 0 0 0 0 0.1816 -0.6958 8.9938 C 0 0 0 0 0 0 0.6563 0.5262 8.2056 C 0 0 0 0 0 0 -3.2745 2.9256 6.8388 N 0 0 0 0 0 0 -4.4980 3.7221 6.9681 C 0 0 0 0 0 0 -4.4419 4.4359 8.3153 C 0 0 0 0 0 0 -3.6200 3.4825 9.1595 C 0 0 0 0 0 0 -2.6236 2.9185 8.1511 C 0 0 0 0 0 0 2.7231 -0.9911 -5.2402 H 0 0 0 0 0 0 0.2914 -1.4492 -4.9721 H 0 0 0 0 0 0 -0.8211 -1.0445 -2.8072 H 0 0 0 0 0 0 2.9312 0.2963 -1.1324 H 0 0 0 0 0 0 4.0428 -0.1197 -3.3164 H 0 0 0 0 0 0 -1.8082 0.7109 -1.3071 H 0 0 0 0 0 0 -1.9342 -0.9584 -0.7752 H 0 0 0 0 0 0 -0.6718 0.8476 1.6579 H 0 0 0 0 0 0 -4.1776 1.8600 2.5405 H 0 0 0 0 0 0 -4.7806 2.6740 4.7072 H 0 0 0 0 0 0 -0.1626 1.0995 3.9153 H 0 0 0 0 0 0 -2.2302 -0.1466 7.3912 H 0 0 0 0 0 0 -1.3132 -0.8025 6.0355 H 0 0 0 0 0 0 0.0279 -2.1470 7.4139 H 0 0 0 0 0 0 -1.3943 -2.1201 8.4536 H 0 0 0 0 0 0 1.0047 -1.2686 9.4229 H 0 0 0 0 0 0 -0.4631 -0.3748 9.8135 H 0 0 0 0 0 0 1.6263 0.3401 7.7422 H 0 0 0 0 0 0 0.7536 1.4051 8.8457 H 0 0 0 0 0 0 -4.5981 4.4457 6.1573 H 0 0 0 0 0 0 -5.3605 3.0545 6.9344 H 0 0 0 0 0 0 -5.4289 4.6398 8.7311 H 0 0 0 0 0 0 -3.9146 5.3850 8.2089 H 0 0 0 0 0 0 -4.2555 2.6819 9.5403 H 0 0 0 0 0 0 -3.1367 3.9664 10.0088 H 0 0 0 0 0 0 -2.3187 1.9186 8.4558 H 0 0 0 0 0 0 -1.7384 3.5560 8.1163 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 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00742143 > 55.4544 > 0.000105306 > 1 > ZINC00742143-141 $$$$ ZINC00747097 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.5974 -0.6546 -3.1254 C 0 0 0 0 0 0 2.9286 -0.0224 -1.9128 C 0 0 0 0 0 0 1.9352 0.1964 -0.9390 C 0 0 0 0 0 0 0.6040 -0.2106 -1.1611 C 0 0 0 0 0 0 0.2788 -0.8469 -2.3857 C 0 0 0 0 0 0 1.2723 -1.0662 -3.3602 C 0 0 0 0 0 0 -0.3008 0.0435 -0.1543 O 0 0 0 0 0 0 -1.6602 -0.3445 -0.3570 C 0 0 0 0 0 0 -2.4929 0.0318 0.8709 C 0 0 0 0 0 0 -3.6758 -0.2988 0.9225 O 0 0 0 0 0 0 -1.8418 0.7049 1.8345 N 0 0 0 0 0 0 -2.3098 1.1905 3.0839 C 0 0 0 0 0 0 -3.6705 1.3870 3.3899 C 0 0 0 0 0 0 -4.0461 1.8945 4.6454 C 0 0 0 0 0 0 -3.0948 2.2247 5.6443 C 0 0 0 0 0 0 -1.7122 2.0242 5.3222 C 0 0 0 0 0 0 -1.3478 1.5234 4.0524 C 0 0 0 0 0 0 -0.5716 2.3288 6.2513 C 0 0 0 0 0 0 -0.0690 3.4533 6.2352 O 0 0 0 0 0 0 -0.1028 1.3166 7.0266 N 0 0 0 0 0 0 -0.6560 -0.0500 7.0711 C 0 0 0 0 0 0 0.4034 -1.0743 6.6275 C 0 0 0 0 0 0 1.6823 -0.9475 7.4679 C 0 0 0 0 0 0 2.1908 0.5015 7.4777 C 0 0 0 0 0 0 1.0790 1.4852 7.8875 C 0 0 0 0 0 0 -3.5757 2.7104 6.8295 N 0 0 0 0 0 0 -4.8946 3.3263 6.9861 C 0 0 0 0 0 0 -4.9270 3.9772 8.3659 C 0 0 0 0 0 0 -3.9900 3.0931 9.1681 C 0 0 0 0 0 0 -2.9256 2.7194 8.1404 C 0 0 0 0 0 0 3.3583 -0.8232 -3.8742 H 0 0 0 0 0 0 3.9445 0.2957 -1.7286 H 0 0 0 0 0 0 2.1979 0.6831 -0.0112 H 0 0 0 0 0 0 -0.7247 -1.1777 -2.6052 H 0 0 0 0 0 0 1.0161 -1.5516 -4.2909 H 0 0 0 0 0 0 -2.0806 0.1602 -1.2281 H 0 0 0 0 0 0 -1.7349 -1.4223 -0.5092 H 0 0 0 0 0 0 -0.8609 0.8330 1.6291 H 0 0 0 0 0 0 -4.4485 1.1650 2.6753 H 0 0 0 0 0 0 -5.1033 2.0143 4.8215 H 0 0 0 0 0 0 -0.2985 1.3924 3.8286 H 0 0 0 0 0 0 -0.9610 -0.2603 8.0969 H 0 0 0 0 0 0 -1.5584 -0.1821 6.4747 H 0 0 0 0 0 0 0.6389 -0.9213 5.5733 H 0 0 0 0 0 0 0.0028 -2.0855 6.7092 H 0 0 0 0 0 0 2.4543 -1.6164 7.0853 H 0 0 0 0 0 0 1.4773 -1.2664 8.4909 H 0 0 0 0 0 0 2.5596 0.7666 6.4856 H 0 0 0 0 0 0 3.0405 0.5947 8.1552 H 0 0 0 0 0 0 1.4731 2.5029 7.8678 H 0 0 0 0 0 0 0.7828 1.3050 8.9216 H 0 0 0 0 0 0 -5.0927 4.0579 6.2008 H 0 0 0 0 0 0 -5.6607 2.5515 6.9282 H 0 0 0 0 0 0 -5.9315 4.0353 8.7860 H 0 0 0 0 0 0 -4.5233 4.9890 8.3071 H 0 0 0 0 0 0 -4.5170 2.1973 9.4994 H 0 0 0 0 0 0 -3.5766 3.5895 10.0465 H 0 0 0 0 0 0 -2.4812 1.7538 8.3809 H 0 0 0 0 0 0 -2.1395 3.4760 8.1480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 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 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC00747097 > 57.5861 > 9.73523e-05 > 1 > ZINC00747097-142 $$$$ ZINC00747828 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 7.2644 1.5283 -4.5234 C 0 0 0 0 0 0 6.5175 0.7540 -3.6152 C 0 0 0 0 0 0 5.3220 1.2619 -3.0717 C 0 0 0 0 0 0 4.8688 2.5485 -3.4341 C 0 0 0 0 0 0 5.6214 3.3231 -4.3429 C 0 0 0 0 0 0 6.8165 2.8131 -4.8856 C 0 0 0 0 0 0 3.5748 3.0914 -2.8550 C 0 0 0 0 0 0 3.8603 3.8459 -1.2028 S 0 0 0 0 0 0 4.6399 5.0810 -1.3548 O 0 0 0 0 0 0 4.2475 2.8127 -0.2325 O 0 0 0 0 0 0 2.2925 4.3827 -0.7317 N 0 0 0 0 0 0 1.1543 3.6923 -0.5357 C 0 0 0 0 0 0 1.1267 2.2897 -0.4408 C 0 0 0 0 0 0 -0.0917 1.6173 -0.2492 C 0 0 0 0 0 0 -1.3258 2.3069 -0.1367 C 0 0 0 0 0 0 -1.2849 3.7378 -0.2180 C 0 0 0 0 0 0 -0.0531 4.3998 -0.4168 C 0 0 0 0 0 0 -2.4912 4.6283 -0.1291 C 0 0 0 0 0 0 -3.0900 4.9257 -1.1633 O 0 0 0 0 0 0 -2.8261 5.1185 1.0926 N 0 0 0 0 0 0 -2.1283 4.8118 2.3552 C 0 0 0 0 0 0 -1.5451 6.0946 2.9738 C 0 0 0 0 0 0 -2.6331 7.1610 3.1659 C 0 0 0 0 0 0 -3.4029 7.4009 1.8590 C 0 0 0 0 0 0 -3.9268 6.0805 1.2642 C 0 0 0 0 0 0 -2.4505 1.5487 0.0379 N 0 0 0 0 0 0 -2.5479 0.1324 -0.3217 C 0 0 0 0 0 0 -4.0221 -0.2531 -0.2414 C 0 0 0 0 0 0 -4.5458 0.6760 0.8379 C 0 0 0 0 0 0 -3.7420 1.9506 0.5972 C 0 0 0 0 0 0 8.1836 1.1395 -4.9370 H 0 0 0 0 0 0 6.8647 -0.2285 -3.3303 H 0 0 0 0 0 0 4.7648 0.6616 -2.3662 H 0 0 0 0 0 0 5.2959 4.3148 -4.6232 H 0 0 0 0 0 0 7.3932 3.4105 -5.5768 H 0 0 0 0 0 0 2.8452 2.2929 -2.7478 H 0 0 0 0 0 0 3.1492 3.8552 -3.5017 H 0 0 0 0 0 0 2.2531 5.3795 -0.5899 H 0 0 0 0 0 0 2.0317 1.7039 -0.4970 H 0 0 0 0 0 0 -0.0465 0.5422 -0.1743 H 0 0 0 0 0 0 -0.0517 5.4785 -0.4888 H 0 0 0 0 0 0 -2.8495 4.3697 3.0439 H 0 0 0 0 0 0 -1.3387 4.0675 2.2555 H 0 0 0 0 0 0 -0.7571 6.4854 2.3284 H 0 0 0 0 0 0 -1.0737 5.8675 3.9309 H 0 0 0 0 0 0 -2.1910 8.0930 3.5206 H 0 0 0 0 0 0 -3.3280 6.8349 3.9411 H 0 0 0 0 0 0 -2.7502 7.8899 1.1342 H 0 0 0 0 0 0 -4.2327 8.0866 2.0349 H 0 0 0 0 0 0 -4.4534 6.2896 0.3313 H 0 0 0 0 0 0 -4.6709 5.6405 1.9291 H 0 0 0 0 0 0 -2.1456 -0.0591 -1.3179 H 0 0 0 0 0 0 -1.9755 -0.4590 0.3945 H 0 0 0 0 0 0 -4.1749 -1.3085 -0.0140 H 0 0 0 0 0 0 -4.5143 -0.0346 -1.1902 H 0 0 0 0 0 0 -4.3124 0.2700 1.8231 H 0 0 0 0 0 0 -5.6229 0.8362 0.7824 H 0 0 0 0 0 0 -3.6275 2.5119 1.5243 H 0 0 0 0 0 0 -4.2698 2.5754 -0.1251 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC00747828 > 25.8694 > 6.01308e-05 > 1 > ZINC00747828-143 $$$$ ZINC00747836 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 7.3759 6.1448 -6.3551 C 0 0 0 0 0 0 6.4068 5.1615 -5.6825 C 0 0 0 0 0 0 6.8396 4.8258 -4.2454 C 0 0 0 0 0 0 5.8967 3.8014 -3.5899 C 0 0 0 0 0 0 5.7443 2.5993 -4.4120 N 0 0 0 0 0 0 5.3168 2.8760 -5.7851 C 0 0 0 0 0 0 6.2707 3.8565 -6.4841 C 0 0 0 0 0 0 5.5606 1.3715 -3.8674 C 0 0 0 0 0 0 4.6738 1.2509 -2.7738 C 0 0 0 0 0 0 4.3923 -0.0015 -2.2016 C 0 0 0 0 0 0 4.9846 -1.1678 -2.7228 C 0 0 0 0 0 0 5.8886 -1.0574 -3.7948 C 0 0 0 0 0 0 6.2014 0.1963 -4.3623 C 0 0 0 0 0 0 7.1981 0.2085 -5.4914 C 0 0 0 0 0 0 6.9237 -0.4201 -6.5161 O 0 0 0 0 0 0 8.3637 0.8875 -5.3323 N 0 0 0 0 0 0 8.8770 1.4073 -4.0520 C 0 0 0 0 0 0 10.1909 0.7034 -3.6661 C 0 0 0 0 0 0 11.2323 0.8071 -4.7890 C 0 0 0 0 0 0 10.6454 0.3230 -6.1219 C 0 0 0 0 0 0 9.3214 1.0406 -6.4398 C 0 0 0 0 0 0 4.7196 -2.3840 -2.2163 N 0 0 0 0 0 0 3.2763 -2.9629 -1.4732 S 0 0 0 0 0 0 3.1515 -2.2336 -0.2026 O 0 0 0 0 0 0 3.4045 -4.4262 -1.5122 O 0 0 0 0 0 0 1.9874 -2.4506 -2.6079 C 0 0 0 0 0 0 1.8346 -3.1324 -3.8307 C 0 0 0 0 0 0 0.8366 -2.7223 -4.7378 C 0 0 0 0 0 0 -0.0017 -1.6347 -4.4173 C 0 0 0 0 0 0 0.1537 -0.9562 -3.1910 C 0 0 0 0 0 0 1.1510 -1.3645 -2.2822 C 0 0 0 0 0 0 8.3797 5.7252 -6.4304 H 0 0 0 0 0 0 7.0444 6.3958 -7.3631 H 0 0 0 0 0 0 7.4460 7.0757 -5.7916 H 0 0 0 0 0 0 5.4247 5.6349 -5.6381 H 0 0 0 0 0 0 6.8680 5.7326 -3.6403 H 0 0 0 0 0 0 7.8555 4.4324 -4.2507 H 0 0 0 0 0 0 4.9147 4.2500 -3.4325 H 0 0 0 0 0 0 6.2829 3.5342 -2.6049 H 0 0 0 0 0 0 5.2373 1.9565 -6.3665 H 0 0 0 0 0 0 4.3112 3.2982 -5.7567 H 0 0 0 0 0 0 5.9033 4.0680 -7.4889 H 0 0 0 0 0 0 7.2478 3.3878 -6.6058 H 0 0 0 0 0 0 4.1783 2.1222 -2.3730 H 0 0 0 0 0 0 3.7143 -0.0498 -1.3628 H 0 0 0 0 0 0 6.3599 -1.9416 -4.2004 H 0 0 0 0 0 0 9.0524 2.4765 -4.1642 H 0 0 0 0 0 0 8.1746 1.3097 -3.2258 H 0 0 0 0 0 0 9.9899 -0.3469 -3.4497 H 0 0 0 0 0 0 10.5898 1.1352 -2.7474 H 0 0 0 0 0 0 12.1215 0.2288 -4.5350 H 0 0 0 0 0 0 11.5559 1.8441 -4.8898 H 0 0 0 0 0 0 10.4724 -0.7534 -6.0785 H 0 0 0 0 0 0 11.3622 0.4867 -6.9275 H 0 0 0 0 0 0 8.9266 0.6767 -7.3900 H 0 0 0 0 0 0 9.5035 2.1055 -6.5893 H 0 0 0 0 0 0 5.3089 -3.1379 -2.5284 H 0 0 0 0 0 0 2.4846 -3.9638 -4.0621 H 0 0 0 0 0 0 0.7148 -3.2410 -5.6780 H 0 0 0 0 0 0 -0.7666 -1.3208 -5.1137 H 0 0 0 0 0 0 -0.4911 -0.1239 -2.9474 H 0 0 0 0 0 0 1.2799 -0.8528 -1.3395 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 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 60 1 0 0 0 30 31 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 M END > ZINC00747836 > 26.8468 > 8.45115e-05 > 1 > ZINC00747836-144 $$$$ ZINC00749515 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.2976 7.7524 1.3586 C 0 0 0 0 0 0 1.1960 7.4224 1.5130 C 0 0 0 0 0 0 1.4566 5.9805 1.3973 N 0 0 0 0 0 0 1.3761 5.2448 2.6703 C 0 0 0 0 0 0 2.7107 5.2304 3.4271 C 0 0 0 0 0 0 1.6645 5.4114 0.1808 C 0 0 0 0 0 0 1.5230 6.0275 -0.8776 O 0 0 0 0 0 0 2.0399 3.9547 0.1329 C 0 0 0 0 0 0 0.9923 3.0152 0.0188 C 0 0 0 0 0 0 1.2448 1.6294 0.0132 C 0 0 0 0 0 0 2.5797 1.1817 0.1311 C 0 0 0 0 0 0 3.6327 2.1090 0.2219 C 0 0 0 0 0 0 3.3890 3.5002 0.2095 C 0 0 0 0 0 0 4.4539 4.3389 0.2512 N 0 0 0 0 0 0 4.7576 5.2239 -0.8757 C 0 0 0 0 0 0 5.2674 6.5875 -0.3859 C 0 0 0 0 0 0 6.4947 6.4121 0.5197 C 0 0 0 0 0 0 6.1654 5.4441 1.6652 C 0 0 0 0 0 0 5.6025 4.1143 1.1315 C 0 0 0 0 0 0 0.1180 0.7680 -0.0928 N 0 0 0 0 0 0 0.0593 -0.5670 -0.2385 C 0 0 0 0 0 0 1.0256 -1.3074 -0.4044 O 0 0 0 0 0 0 -1.3355 -1.1248 -0.2883 C 0 0 0 0 0 0 -2.3654 -0.5988 0.5259 C 0 0 0 0 0 0 -3.6627 -1.1484 0.4768 C 0 0 0 0 0 0 -3.9555 -2.2380 -0.3764 C 0 0 0 0 0 0 -2.9183 -2.7704 -1.1763 C 0 0 0 0 0 0 -1.6206 -2.2228 -1.1281 C 0 0 0 0 0 0 -5.3163 -2.8119 -0.4257 N 0 3 0 0 0 0 -5.5195 -3.7592 -1.1783 O 0 0 0 0 0 0 -6.1808 -2.3115 0.2870 O 0 5 0 0 0 0 -0.6692 7.4508 0.3784 H 0 0 0 0 0 0 -0.9009 7.2518 2.1160 H 0 0 0 0 0 0 -0.4674 8.8249 1.4565 H 0 0 0 0 0 0 1.5528 7.7866 2.4769 H 0 0 0 0 0 0 1.7752 7.9719 0.7677 H 0 0 0 0 0 0 0.6192 5.7115 3.3017 H 0 0 0 0 0 0 1.0229 4.2239 2.5249 H 0 0 0 0 0 0 2.5959 4.7650 4.4061 H 0 0 0 0 0 0 3.4615 4.6601 2.8850 H 0 0 0 0 0 0 3.0996 6.2370 3.5817 H 0 0 0 0 0 0 -0.0212 3.3815 -0.0599 H 0 0 0 0 0 0 2.8332 0.1329 0.1432 H 0 0 0 0 0 0 4.6438 1.7342 0.2773 H 0 0 0 0 0 0 5.5191 4.7480 -1.4952 H 0 0 0 0 0 0 3.8917 5.3552 -1.5247 H 0 0 0 0 0 0 4.4722 7.0997 0.1577 H 0 0 0 0 0 0 5.5161 7.2198 -1.2387 H 0 0 0 0 0 0 6.8145 7.3759 0.9164 H 0 0 0 0 0 0 7.3276 6.0193 -0.0646 H 0 0 0 0 0 0 5.4378 5.9086 2.3308 H 0 0 0 0 0 0 7.0559 5.2571 2.2660 H 0 0 0 0 0 0 5.3191 3.4751 1.9691 H 0 0 0 0 0 0 6.3750 3.5790 0.5772 H 0 0 0 0 0 0 -0.7822 1.2173 -0.0822 H 0 0 0 0 0 0 -2.1694 0.2171 1.2068 H 0 0 0 0 0 0 -4.4385 -0.7353 1.1059 H 0 0 0 0 0 0 -3.1153 -3.6085 -1.8298 H 0 0 0 0 0 0 -0.8367 -2.6486 -1.7404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 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 42 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 56 1 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00749515 > 54.8867 > 6.43128e-05 > 1 > ZINC00749515-145 $$$$ ZINC00752640 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.7498 4.8720 -1.4773 C 0 0 0 0 0 0 -5.4276 4.3553 -1.5058 O 0 0 0 0 0 0 -4.5042 4.8803 -0.6274 C 0 0 0 0 0 0 -4.7887 5.9033 0.3110 C 0 0 0 0 0 0 -3.7781 6.3828 1.1667 C 0 0 0 0 0 0 -2.4784 5.8474 1.0999 C 0 0 0 0 0 0 -2.1835 4.8229 0.1796 C 0 0 0 0 0 0 -3.1975 4.3534 -0.6831 C 0 0 0 0 0 0 -0.9334 4.3297 0.1234 N 0 0 0 0 0 0 -0.4092 3.0490 0.1012 C 0 0 0 0 0 0 0.8984 2.8112 0.1368 N 0 0 0 0 0 0 1.2143 1.4451 0.1244 C 0 0 0 0 0 0 0.0854 0.6590 0.0945 C 0 0 0 0 0 0 -1.3870 1.5902 0.0783 S 0 0 0 0 0 0 2.6204 1.0163 0.1520 C 0 0 0 0 0 0 2.9552 -0.3133 0.4996 C 0 0 0 0 0 0 4.3016 -0.7308 0.5244 C 0 0 0 0 0 0 5.3223 0.1831 0.2012 C 0 0 0 0 0 0 5.0053 1.5060 -0.1590 C 0 0 0 0 0 0 3.6579 1.9198 -0.1802 C 0 0 0 0 0 0 7.0360 -0.3442 0.2445 S 0 0 0 0 0 0 7.0784 -1.8087 0.1225 O 0 0 0 0 0 0 7.8156 0.5181 -0.6554 O 0 0 0 0 0 0 7.5186 0.0407 1.8568 N 0 0 0 0 0 0 7.7584 1.4282 2.2611 C 0 0 0 0 0 0 7.1955 1.5285 3.6808 C 0 0 0 0 0 0 7.3154 0.1046 4.2181 C 0 0 0 0 0 0 7.0563 -0.7660 2.9875 C 0 0 0 0 0 0 -7.2212 4.7076 -0.5075 H 0 0 0 0 0 0 -6.7669 5.9369 -1.7130 H 0 0 0 0 0 0 -7.3523 4.3593 -2.2272 H 0 0 0 0 0 0 -5.7727 6.3387 0.3925 H 0 0 0 0 0 0 -4.0010 7.1642 1.8780 H 0 0 0 0 0 0 -1.7163 6.2243 1.7665 H 0 0 0 0 0 0 -2.9799 3.5829 -1.4076 H 0 0 0 0 0 0 -0.2145 5.0030 0.3363 H 0 0 0 0 0 0 0.0259 -0.4169 0.0733 H 0 0 0 0 0 0 2.1825 -1.0222 0.7562 H 0 0 0 0 0 0 4.5603 -1.7461 0.7886 H 0 0 0 0 0 0 5.7969 2.1933 -0.4201 H 0 0 0 0 0 0 3.4223 2.9368 -0.4601 H 0 0 0 0 0 0 8.8327 1.6167 2.2413 H 0 0 0 0 0 0 7.2828 2.1326 1.5780 H 0 0 0 0 0 0 6.1454 1.8217 3.6411 H 0 0 0 0 0 0 7.7249 2.2592 4.2932 H 0 0 0 0 0 0 6.6242 -0.1018 5.0358 H 0 0 0 0 0 0 8.3289 -0.0683 4.5834 H 0 0 0 0 0 0 5.9910 -0.9704 2.8776 H 0 0 0 0 0 0 7.5839 -1.7205 3.0211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 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 28 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00752640 > -0.612639 > 0.000104391 > 1 > ZINC00752640-146 $$$$ ZINC00755502 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6732 0.9064 0.6475 C 0 0 0 0 0 0 -1.5540 1.6901 1.8251 O 0 0 0 0 0 0 -1.0886 2.9853 1.7035 C 0 0 0 0 0 0 -0.6805 3.5688 0.4777 C 0 0 0 0 0 0 -0.2032 4.8934 0.4407 C 0 0 0 0 0 0 -0.1212 5.6469 1.6258 C 0 0 0 0 0 0 -0.5241 5.0778 2.8476 C 0 0 0 0 0 0 -1.0187 3.7572 2.8855 C 0 0 0 0 0 0 -1.4032 3.1845 4.0381 N 0 0 0 0 0 0 -2.2380 3.5636 5.0728 C 0 0 0 0 0 0 -2.6800 2.7043 5.9863 N 0 0 0 0 0 0 -3.5259 3.2897 6.9384 C 0 0 0 0 0 0 -3.7112 4.6323 6.7013 C 0 0 0 0 0 0 -2.8465 5.1961 5.2979 S 0 0 0 0 0 0 -4.0884 2.4708 8.0222 C 0 0 0 0 0 0 -4.6400 3.0863 9.1702 C 0 0 0 0 0 0 -5.1802 2.3058 10.2126 C 0 0 0 0 0 0 -5.1679 0.9020 10.1116 C 0 0 0 0 0 0 -4.6390 0.2744 8.9687 C 0 0 0 0 0 0 -4.0973 1.0585 7.9303 C 0 0 0 0 0 0 -5.8408 -0.0918 11.4423 S 0 0 0 0 0 0 -6.7846 0.7365 12.2076 O 0 0 0 0 0 0 -6.2591 -1.3881 10.8888 O 0 0 0 0 0 0 -4.4659 -0.3833 12.4608 N 0 0 0 0 0 0 -3.4616 -1.3918 12.0671 C 0 0 0 0 0 0 -2.1894 -0.7337 11.5020 C 0 0 0 0 0 0 -1.6274 0.3141 12.4701 C 0 0 0 0 0 0 -2.7077 1.3537 12.7907 C 0 0 0 0 0 0 -3.9751 0.6851 13.3537 C 0 0 0 0 0 0 -2.0692 -0.0751 0.9077 H 0 0 0 0 0 0 -0.7043 0.7544 0.1701 H 0 0 0 0 0 0 -2.3621 1.3606 -0.0660 H 0 0 0 0 0 0 -0.7202 3.0193 -0.4497 H 0 0 0 0 0 0 0.1072 5.3291 -0.4981 H 0 0 0 0 0 0 0.2544 6.6594 1.6006 H 0 0 0 0 0 0 -0.4429 5.6586 3.7540 H 0 0 0 0 0 0 -1.4069 2.1795 3.9334 H 0 0 0 0 0 0 -4.3143 5.3279 7.2614 H 0 0 0 0 0 0 -4.6461 4.1616 9.2642 H 0 0 0 0 0 0 -5.6000 2.7719 11.0923 H 0 0 0 0 0 0 -4.6483 -0.8037 8.8993 H 0 0 0 0 0 0 -3.6899 0.5693 7.0569 H 0 0 0 0 0 0 -3.2109 -1.9880 12.9451 H 0 0 0 0 0 0 -3.8875 -2.0867 11.3421 H 0 0 0 0 0 0 -2.4036 -0.2661 10.5414 H 0 0 0 0 0 0 -1.4369 -1.4981 11.3047 H 0 0 0 0 0 0 -0.7530 0.7992 12.0352 H 0 0 0 0 0 0 -1.2948 -0.1707 13.3888 H 0 0 0 0 0 0 -2.9504 1.9188 11.8910 H 0 0 0 0 0 0 -2.3238 2.0782 13.5097 H 0 0 0 0 0 0 -4.7572 1.4265 13.5217 H 0 0 0 0 0 0 -3.7603 0.2466 14.3288 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00755502 > -16.8945 > 6.64309e-05 > 1 > ZINC00755502-147 $$$$ ZINC00756868 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.2806 1.7125 -1.4362 C 0 0 0 0 0 0 -1.0147 2.4154 -0.9897 C 0 0 0 0 0 0 -0.0057 2.7156 -1.9381 C 0 0 0 0 0 0 1.1828 3.3684 -1.5398 C 0 0 0 0 0 0 1.3151 3.6998 -0.1769 C 0 0 0 0 0 0 0.3381 3.4130 0.7719 C 0 0 0 0 0 0 -0.8438 2.7630 0.3718 C 0 0 0 0 0 0 0.6533 3.8135 2.0415 N 0 0 0 0 0 0 1.8699 4.3728 1.8916 C 0 0 0 0 0 0 2.6343 4.9363 2.8836 N 0 0 0 0 0 0 2.3148 4.9690 3.8404 H 0 0 0 0 0 0 3.8328 5.4509 2.5511 N 0 0 0 0 0 0 4.2415 5.3960 1.2590 C 0 0 0 0 0 0 3.5568 4.8642 0.2347 N 0 0 0 0 0 0 2.3365 4.3307 0.5231 C 0 0 0 0 0 0 5.8139 6.0776 0.8651 S 0 0 0 0 0 0 6.4803 6.7272 2.4344 C 0 0 0 0 0 0 7.8581 7.3806 2.3271 C 0 0 0 0 0 0 8.3312 7.9270 3.3197 O 0 0 0 0 0 0 8.4629 7.3180 1.1278 N 0 0 0 0 0 0 9.7258 7.8231 0.7095 C 0 0 0 0 0 0 9.9602 7.8972 -0.6784 C 0 0 0 0 0 0 11.1838 8.3699 -1.1895 C 0 0 0 0 0 0 12.1977 8.7700 -0.2844 C 0 0 0 0 0 0 11.9882 8.6932 1.1151 C 0 0 0 0 0 0 10.7535 8.2174 1.5981 C 0 0 0 0 0 0 12.9251 9.0533 2.0606 O 0 0 0 0 0 0 14.1747 9.5603 1.6169 C 0 0 0 0 0 0 11.3064 8.4071 -2.5623 O 0 0 0 0 0 0 12.5212 8.8889 -3.1181 C 0 0 0 0 0 0 2.2697 3.6959 -2.5458 C 0 0 0 0 0 0 -2.1271 0.6332 -1.4506 H 0 0 0 0 0 0 -3.1101 1.9318 -0.7630 H 0 0 0 0 0 0 -2.5693 2.0319 -2.4381 H 0 0 0 0 0 0 -0.1472 2.4421 -2.9745 H 0 0 0 0 0 0 -1.6058 2.5359 1.1032 H 0 0 0 0 0 0 5.7826 7.4612 2.8386 H 0 0 0 0 0 0 6.5418 5.9144 3.1586 H 0 0 0 0 0 0 7.8966 6.8794 0.4151 H 0 0 0 0 0 0 9.1933 7.5942 -1.3763 H 0 0 0 0 0 0 13.1385 9.1321 -0.6632 H 0 0 0 0 0 0 10.6236 8.1582 2.6681 H 0 0 0 0 0 0 14.7896 9.8068 2.4824 H 0 0 0 0 0 0 14.7180 8.8209 1.0270 H 0 0 0 0 0 0 14.0500 10.4721 1.0313 H 0 0 0 0 0 0 12.4551 8.8601 -4.2056 H 0 0 0 0 0 0 12.7104 9.9231 -2.8272 H 0 0 0 0 0 0 13.3683 8.2681 -2.8233 H 0 0 0 0 0 0 2.4467 4.7715 -2.5760 H 0 0 0 0 0 0 3.2031 3.2048 -2.2687 H 0 0 0 0 0 0 1.9980 3.3679 -3.5494 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 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 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 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 29 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 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00756868 > 39.1593 > 6.87007e-05 > 1 > ZINC00756868-148 $$$$ ZINC00758494 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.8128 2.4783 2.1291 C 0 0 0 0 0 0 -3.6642 2.8959 0.6521 C 0 0 0 0 0 0 -3.6498 1.6940 -0.3121 C 0 0 0 0 0 0 -2.4314 0.7770 -0.0861 C 0 0 2 0 0 0 -2.5954 0.2671 0.8627 H 0 0 0 0 0 0 -1.1710 1.6027 0.1681 C 0 0 0 0 0 0 0.0985 0.9821 0.1520 C 0 0 0 0 0 0 1.2745 1.7312 0.3599 C 0 0 0 0 0 0 1.1690 3.1133 0.6339 C 0 0 0 0 0 0 -0.0948 3.7330 0.6738 C 0 0 0 0 0 0 -1.2682 2.9880 0.4506 C 0 0 0 0 0 0 -2.4701 3.6598 0.5008 O 0 0 0 0 0 0 2.6079 1.0461 0.3159 C 0 0 0 0 0 0 2.7495 -0.1301 0.6292 O 0 0 0 0 0 0 3.6159 1.7640 -0.1615 N 0 0 0 0 0 0 -2.3286 -0.2388 -1.1644 N 0 0 0 0 0 0 -2.6324 -1.6097 -0.7052 C 0 0 0 0 0 0 -4.1432 -1.8406 -0.5267 C 0 0 1 0 0 0 -4.7125 -1.4103 -1.3516 H 0 0 0 0 0 0 -4.5254 -3.3065 -0.3412 C 0 0 0 0 0 0 -5.8414 -3.2398 0.4202 C 0 0 0 0 0 0 -5.8898 -1.8069 0.9564 C 0 0 0 0 0 0 -4.5987 -1.2772 0.6922 O 0 0 0 0 0 0 -1.8413 0.0581 -2.4036 C 0 0 0 0 0 0 -1.5214 1.1944 -2.7529 O 0 0 0 0 0 0 -1.6330 -1.0510 -3.3955 C 0 0 0 0 0 0 -0.3175 -1.3783 -3.7917 C 0 0 0 0 0 0 -0.0882 -2.4052 -4.7283 C 0 0 0 0 0 0 -1.1767 -3.1024 -5.2860 C 0 0 0 0 0 0 -2.4921 -2.7650 -4.9129 C 0 0 0 0 0 0 -2.7238 -1.7383 -3.9769 C 0 0 0 0 0 0 -3.9994 -1.4230 -3.6511 F 0 0 0 0 0 0 -4.8060 3.8516 0.2744 C 0 0 0 0 0 0 -3.8744 3.3526 2.7773 H 0 0 0 0 0 0 -4.7149 1.8858 2.2829 H 0 0 0 0 0 0 -2.9668 1.8867 2.4777 H 0 0 0 0 0 0 -4.5767 1.1259 -0.2366 H 0 0 0 0 0 0 -3.6184 2.0867 -1.3292 H 0 0 0 0 0 0 0.1798 -0.0786 -0.0372 H 0 0 0 0 0 0 2.0494 3.7069 0.8281 H 0 0 0 0 0 0 -0.1717 4.7894 0.8843 H 0 0 0 0 0 0 3.4450 2.7013 -0.4842 H 0 0 0 0 0 0 4.5175 1.3240 -0.2367 H 0 0 0 0 0 0 -2.2338 -2.3715 -1.3727 H 0 0 0 0 0 0 -2.1171 -1.8026 0.2368 H 0 0 0 0 0 0 -4.6077 -3.8400 -1.2888 H 0 0 0 0 0 0 -3.7772 -3.8150 0.2685 H 0 0 0 0 0 0 -5.8640 -3.9734 1.2267 H 0 0 0 0 0 0 -6.6929 -3.4318 -0.2335 H 0 0 0 0 0 0 -6.1214 -1.7631 2.0210 H 0 0 0 0 0 0 -6.6368 -1.2192 0.4205 H 0 0 0 0 0 0 0.5186 -0.8364 -3.3711 H 0 0 0 0 0 0 0.9223 -2.6530 -5.0219 H 0 0 0 0 0 0 -1.0040 -3.8878 -6.0077 H 0 0 0 0 0 0 -3.3302 -3.2874 -5.3499 H 0 0 0 0 0 0 -4.6994 4.2053 -0.7517 H 0 0 0 0 0 0 -5.7778 3.3651 0.3597 H 0 0 0 0 0 0 -4.8148 4.7300 0.9203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00758494 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > -1.59848 > 5.83882e-05 > 1 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > 4_R_16_6_3_5 > 18_R_23_17_20_19 > ZINC00758494-149 $$$$ ZINC00765989 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.6776 3.4551 -0.2077 C 0 0 0 0 0 0 -2.4371 4.1390 -0.3046 O 0 0 0 0 0 0 -1.2785 3.4058 -0.1715 C 0 0 0 0 0 0 -1.2384 2.0110 0.0633 C 0 0 0 0 0 0 -0.0051 1.3424 0.1840 C 0 0 0 0 0 0 1.2167 2.0507 0.0741 C 0 0 0 0 0 0 1.1753 3.4443 -0.1568 C 0 0 0 0 0 0 -0.0636 4.1073 -0.2793 C 0 0 0 0 0 0 2.4628 4.2401 -0.2841 C 0 0 0 0 0 0 3.0732 4.1191 -1.6866 C 0 0 0 0 0 0 4.3006 4.8895 -1.8158 N 0 0 0 0 0 0 5.0268 5.0330 -2.9305 C 0 0 0 0 0 0 6.1698 5.7293 -2.8675 N 0 0 0 0 0 0 6.7423 5.7555 -4.0699 C 0 0 0 0 0 0 5.7953 4.8890 -5.2603 S 0 0 0 0 0 0 4.6335 4.4971 -4.0982 N 0 0 0 0 0 0 7.9112 6.4013 -4.2966 N 0 0 0 0 0 0 8.5280 7.2406 -3.2551 C 0 0 0 0 0 0 10.0466 7.4274 -3.4257 C 0 0 0 0 0 0 10.3652 7.8130 -4.7959 N 0 0 0 0 0 0 9.9703 6.7466 -5.7082 C 0 0 0 0 0 0 8.4465 6.5333 -5.6604 C 0 0 0 0 0 0 10.5010 9.1368 -5.1945 C 0 0 0 0 0 0 10.4880 9.3818 -6.4983 N 0 0 0 0 0 0 10.6176 10.6575 -6.8870 C 0 0 0 0 0 0 10.7584 11.6991 -5.9658 C 0 0 0 0 0 0 10.7570 11.3262 -4.6187 C 0 0 0 0 0 0 10.6274 10.0480 -4.2392 N 0 0 0 0 0 0 2.4575 1.4579 0.1778 O 0 0 0 0 0 0 2.5216 0.0522 0.3658 C 0 0 0 0 0 0 -3.8002 2.9887 0.7707 H 0 0 0 0 0 0 -4.4920 4.1678 -0.3370 H 0 0 0 0 0 0 -3.7766 2.6970 -0.9858 H 0 0 0 0 0 0 -2.1413 1.4278 0.1542 H 0 0 0 0 0 0 -0.0261 0.2788 0.3616 H 0 0 0 0 0 0 -0.0901 5.1717 -0.4614 H 0 0 0 0 0 0 2.2612 5.2864 -0.0515 H 0 0 0 0 0 0 3.1697 3.8906 0.4696 H 0 0 0 0 0 0 3.2868 3.0731 -1.9125 H 0 0 0 0 0 0 2.3565 4.4629 -2.4342 H 0 0 0 0 0 0 4.6939 5.3027 -0.9850 H 0 0 0 0 0 0 8.0382 8.2151 -3.2737 H 0 0 0 0 0 0 8.3444 6.8247 -2.2636 H 0 0 0 0 0 0 10.5578 6.4916 -3.1988 H 0 0 0 0 0 0 10.4225 8.1493 -2.7000 H 0 0 0 0 0 0 10.4790 5.8286 -5.4127 H 0 0 0 0 0 0 10.2945 6.9451 -6.7303 H 0 0 0 0 0 0 8.2100 5.6531 -6.2581 H 0 0 0 0 0 0 7.9489 7.3777 -6.1399 H 0 0 0 0 0 0 10.6073 10.8497 -7.9496 H 0 0 0 0 0 0 10.8624 12.7278 -6.2753 H 0 0 0 0 0 0 10.8603 12.0625 -3.8355 H 0 0 0 0 0 0 2.0527 -0.2461 1.3043 H 0 0 0 0 0 0 2.0522 -0.4826 -0.4610 H 0 0 0 0 0 0 3.5659 -0.2570 0.4068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 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 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 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 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00765989 > -127.247 > 7.35404e-05 > 1 > ZINC00765989-150 $$$$ ZINC00773750 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.7440 3.3014 -0.1730 C 0 0 0 0 0 0 -1.4493 2.9521 0.5743 C 0 0 0 0 0 0 -1.5024 3.3874 2.0455 C 0 0 0 0 0 0 -1.2024 1.5161 0.5047 N 0 0 0 0 0 0 -0.3753 0.9113 -0.3602 C 0 0 0 0 0 0 0.2184 1.5027 -1.2562 O 0 0 0 0 0 0 -0.2262 -0.5644 -0.1834 C 0 0 0 0 0 0 -0.1522 -1.5522 -1.2085 C 0 0 0 0 0 0 0.0502 -2.7436 -0.6531 N 0 0 0 0 0 0 0.1293 -2.5485 0.7334 O 0 0 0 0 0 0 -0.0219 -1.2256 0.9937 C 0 0 0 0 0 0 0.1004 -0.7858 2.3798 C 0 0 0 0 0 0 1.0347 0.2222 2.6956 C 0 0 0 0 0 0 1.2092 0.6733 4.0254 C 0 0 0 0 0 0 0.4508 0.0854 5.0615 C 0 0 0 0 0 0 -0.4866 -0.9268 4.7466 C 0 0 0 0 0 0 -0.6801 -1.3530 3.4160 C 0 0 0 0 0 0 -1.7242 -2.3507 3.1342 N 0 3 0 0 0 0 -1.8002 -3.3187 3.8819 O 0 0 0 0 0 0 -2.5027 -2.1175 2.2154 O 0 5 0 0 0 0 0.6662 0.5543 6.3403 O 0 0 0 0 0 0 -0.0137 -0.0716 7.4184 C 0 0 0 0 0 0 2.0941 1.6689 4.3815 O 0 0 0 0 0 0 2.8345 2.3196 3.3590 C 0 0 0 0 0 0 -0.2746 -1.4525 -2.6719 C 0 0 0 0 0 0 -1.1793 -0.5460 -3.2703 C 0 0 0 0 0 0 -1.2856 -0.4586 -4.6729 C 0 0 0 0 0 0 -0.4908 -1.2804 -5.4926 C 0 0 0 0 0 0 0.4093 -2.1906 -4.9095 C 0 0 0 0 0 0 0.5155 -2.2759 -3.5067 C 0 0 0 0 0 0 -0.5940 -1.1972 -6.8392 F 0 0 0 0 0 0 -3.6090 2.7973 0.2592 H 0 0 0 0 0 0 -2.9359 4.3745 -0.1426 H 0 0 0 0 0 0 -2.6797 3.0137 -1.2234 H 0 0 0 0 0 0 -0.6245 3.4891 0.0996 H 0 0 0 0 0 0 -0.5715 3.1497 2.5625 H 0 0 0 0 0 0 -1.6519 4.4646 2.1278 H 0 0 0 0 0 0 -2.3169 2.9003 2.5826 H 0 0 0 0 0 0 -1.7024 0.9361 1.1596 H 0 0 0 0 0 0 1.6181 0.6376 1.8877 H 0 0 0 0 0 0 -1.0952 -1.3846 5.5114 H 0 0 0 0 0 0 -1.0935 0.0605 7.3393 H 0 0 0 0 0 0 0.2189 -1.1360 7.4744 H 0 0 0 0 0 0 0.3049 0.3840 8.3559 H 0 0 0 0 0 0 3.4983 1.6243 2.8433 H 0 0 0 0 0 0 2.1775 2.8006 2.6328 H 0 0 0 0 0 0 3.4557 3.0963 3.8050 H 0 0 0 0 0 0 -1.7989 0.0889 -2.6555 H 0 0 0 0 0 0 -1.9757 0.2388 -5.1240 H 0 0 0 0 0 0 1.0167 -2.8220 -5.5407 H 0 0 0 0 0 0 1.2089 -2.9781 -3.0661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 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 25 1 0 0 0 9 10 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 40 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00773750 > -0.429531 > 7.15226e-05 > 1 > ZINC00773750-151 $$$$ ZINC00773835 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4662 2.7442 0.7313 C 0 0 0 0 0 0 1.2290 1.2308 0.6325 C 0 0 0 0 0 0 1.4120 0.5612 2.0060 C 0 0 0 0 0 0 -0.1528 0.9354 0.0161 C 0 0 0 0 0 0 -0.3694 -0.4989 -0.1403 N 0 0 0 0 0 0 -1.3499 -1.1978 0.4464 C 0 0 0 0 0 0 -2.1864 -0.7006 1.1933 O 0 0 0 0 0 0 -1.3448 -2.6647 0.1720 C 0 0 0 0 0 0 -1.5425 -3.7174 1.1123 C 0 0 0 0 0 0 -1.5207 -4.8833 0.4724 N 0 0 0 0 0 0 -1.3285 -4.6073 -0.8893 O 0 0 0 0 0 0 -1.2467 -3.2629 -1.0503 C 0 0 0 0 0 0 -1.1241 -2.7489 -2.4089 C 0 0 0 0 0 0 -2.1138 -1.8720 -2.8977 C 0 0 0 0 0 0 -2.0647 -1.3749 -4.2220 C 0 0 0 0 0 0 -1.0117 -1.7753 -5.0742 C 0 0 0 0 0 0 -0.0137 -2.6492 -4.5812 C 0 0 0 0 0 0 -0.0528 -3.1246 -3.2539 C 0 0 0 0 0 0 1.0480 -3.9707 -2.7666 N 0 3 0 0 0 0 1.4522 -4.8592 -3.5075 O 0 0 0 0 0 0 1.5451 -3.6898 -1.6806 O 0 5 0 0 0 0 -1.0157 -1.2687 -6.3568 O 0 0 0 0 0 0 -0.0235 -1.7163 -7.2687 C 0 0 0 0 0 0 -3.0022 -0.5105 -4.7465 O 0 0 0 0 0 0 -4.0657 -0.0721 -3.9135 C 0 0 0 0 0 0 -1.7312 -3.7008 2.5723 C 0 0 0 0 0 0 -1.0611 -2.7594 3.3868 C 0 0 0 0 0 0 -1.2524 -2.7527 4.7831 C 0 0 0 0 0 0 -2.1134 -3.6907 5.3810 C 0 0 0 0 0 0 -2.7820 -4.6362 4.5825 C 0 0 0 0 0 0 -2.5908 -4.6408 3.1861 C 0 0 0 0 0 0 -2.2960 -3.6850 6.7217 F 0 0 0 0 0 0 0.7412 3.2178 1.3944 H 0 0 0 0 0 0 2.4617 2.9635 1.1188 H 0 0 0 0 0 0 1.3844 3.2223 -0.2454 H 0 0 0 0 0 0 1.9922 0.8275 -0.0352 H 0 0 0 0 0 0 1.3721 -0.5256 1.9336 H 0 0 0 0 0 0 2.3774 0.8166 2.4440 H 0 0 0 0 0 0 0.6362 0.8751 2.7056 H 0 0 0 0 0 0 -0.2295 1.3961 -0.9696 H 0 0 0 0 0 0 -0.9362 1.3933 0.6242 H 0 0 0 0 0 0 0.3144 -1.0043 -0.6812 H 0 0 0 0 0 0 -2.9180 -1.6005 -2.2303 H 0 0 0 0 0 0 0.8142 -2.9604 -5.1998 H 0 0 0 0 0 0 0.9764 -1.4248 -6.9448 H 0 0 0 0 0 0 -0.0612 -2.7984 -7.4020 H 0 0 0 0 0 0 -0.1993 -1.2591 -8.2424 H 0 0 0 0 0 0 -4.7013 0.6131 -4.4744 H 0 0 0 0 0 0 -4.6887 -0.9067 -3.5892 H 0 0 0 0 0 0 -3.6944 0.4648 -3.0395 H 0 0 0 0 0 0 -0.3940 -2.0352 2.9455 H 0 0 0 0 0 0 -0.7405 -2.0283 5.3990 H 0 0 0 0 0 0 -3.4409 -5.3567 5.0440 H 0 0 0 0 0 0 -3.1078 -5.3707 2.5797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00773835 > -4.47666 > 8.1883e-05 > 1 > ZINC00773835-152 $$$$ ZINC00774334 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.7708 3.3864 -0.0050 C 0 0 0 0 0 0 -1.4654 3.0119 0.7107 C 0 0 0 0 0 0 -1.4905 3.4103 2.1930 C 0 0 0 0 0 0 -1.2281 1.5769 0.6008 N 0 0 0 0 0 0 -0.4110 0.9899 -0.2856 C 0 0 0 0 0 0 0.1805 1.6014 -1.1694 O 0 0 0 0 0 0 -0.2689 -0.4903 -0.1447 C 0 0 0 0 0 0 -0.2209 -1.4573 -1.1916 C 0 0 0 0 0 0 -0.0200 -2.6615 -0.6629 N 0 0 0 0 0 0 0.0854 -2.4957 0.7257 O 0 0 0 0 0 0 -0.0492 -1.1772 1.0146 C 0 0 0 0 0 0 0.1021 -0.7662 2.4066 C 0 0 0 0 0 0 1.0526 0.2258 2.7251 C 0 0 0 0 0 0 1.2553 0.6489 4.0601 C 0 0 0 0 0 0 0.5092 0.0486 5.0980 C 0 0 0 0 0 0 -0.4445 -0.9474 4.7802 C 0 0 0 0 0 0 -0.6660 -1.3452 3.4452 C 0 0 0 0 0 0 -1.7262 -2.3255 3.1625 N 0 3 0 0 0 0 -1.7993 -3.3079 3.8916 O 0 0 0 0 0 0 -2.5196 -2.0641 2.2642 O 0 5 0 0 0 0 0.7521 0.4900 6.3816 O 0 0 0 0 0 0 0.0862 -0.1515 7.4593 C 0 0 0 0 0 0 2.1568 1.6283 4.4195 O 0 0 0 0 0 0 2.8853 2.2915 3.3964 C 0 0 0 0 0 0 -0.3681 -1.3271 -2.6504 C 0 0 0 0 0 0 -1.2610 -0.3915 -3.2165 C 0 0 0 0 0 0 -1.3922 -0.2722 -4.6144 C 0 0 0 0 0 0 -0.6305 -1.0962 -5.4788 C 0 0 0 0 0 0 0.2545 -2.0338 -4.9129 C 0 0 0 0 0 0 0.3856 -2.1499 -3.5155 C 0 0 0 0 0 0 -0.6941 -1.0485 -6.8539 O 0 0 0 0 0 0 -1.5620 -0.0967 -7.4513 C 0 0 0 0 0 0 -3.6310 2.8763 0.4297 H 0 0 0 0 0 0 -2.9560 4.4595 0.0551 H 0 0 0 0 0 0 -2.7262 3.1243 -1.0631 H 0 0 0 0 0 0 -0.6461 3.5566 0.2352 H 0 0 0 0 0 0 -0.5519 3.1550 2.6873 H 0 0 0 0 0 0 -1.6328 4.4858 2.3050 H 0 0 0 0 0 0 -2.2980 2.9137 2.7321 H 0 0 0 0 0 0 -1.7271 0.9819 1.2431 H 0 0 0 0 0 0 1.6258 0.6507 1.9148 H 0 0 0 0 0 0 -1.0446 -1.4137 5.5466 H 0 0 0 0 0 0 0.4268 0.2817 8.3997 H 0 0 0 0 0 0 -0.9935 -0.0075 7.4033 H 0 0 0 0 0 0 0.3093 -1.2189 7.4892 H 0 0 0 0 0 0 3.5323 1.6000 2.8552 H 0 0 0 0 0 0 2.2202 2.7931 2.6919 H 0 0 0 0 0 0 3.5224 3.0531 3.8459 H 0 0 0 0 0 0 -1.8552 0.2444 -2.5785 H 0 0 0 0 0 0 -2.0850 0.4608 -4.9973 H 0 0 0 0 0 0 0.8399 -2.6706 -5.5599 H 0 0 0 0 0 0 1.0712 -2.8763 -3.1034 H 0 0 0 0 0 0 -1.4909 -0.1764 -8.5360 H 0 0 0 0 0 0 -2.6017 -0.2771 -7.1752 H 0 0 0 0 0 0 -1.2856 0.9223 -7.1769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 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 25 1 0 0 0 9 10 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 41 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00774334 > 2.21792 > 0.000105109 > 1 > ZINC00774334-153 $$$$ ZINC00774439 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5596 0.9414 -0.4134 C 0 0 0 0 0 0 1.1724 1.6075 -0.4079 C 0 0 0 0 0 0 1.2864 3.1060 -0.7206 C 0 0 0 0 0 0 0.1853 0.9209 -1.3747 C 0 0 0 0 0 0 0.0429 -0.5018 -1.0907 N 0 0 0 0 0 0 -0.7696 -1.0108 -0.1562 C 0 0 0 0 0 0 -1.4786 -0.3152 0.5655 O 0 0 0 0 0 0 -0.7047 -2.4913 0.0370 C 0 0 0 0 0 0 -0.6041 -3.5033 -0.9602 C 0 0 0 0 0 0 -0.5663 -4.6976 -0.3834 N 0 0 0 0 0 0 -0.7183 -4.4862 0.9954 O 0 0 0 0 0 0 -0.8222 -3.1505 1.2262 C 0 0 0 0 0 0 -0.9750 -2.7113 2.6083 C 0 0 0 0 0 0 -0.0248 -1.8045 3.1415 C 0 0 0 0 0 0 -0.1464 -1.4189 4.4834 C 0 0 0 0 0 0 -1.1578 -1.9015 5.2830 C 0 0 0 0 0 0 -2.1191 -2.7944 4.7906 C 0 0 0 0 0 0 -2.0358 -3.1964 3.4334 C 0 0 0 0 0 0 -3.0699 -4.1033 2.9058 N 0 3 0 0 0 0 -3.4238 -5.0322 3.6242 O 0 0 0 0 0 0 -3.5610 -3.8559 1.8097 O 0 5 0 0 0 0 -1.0426 -1.3776 6.5290 O 0 0 0 0 0 0 0.0816 -0.5359 6.4893 C 0 0 0 0 0 0 0.6399 -0.5779 5.2007 O 0 0 0 0 0 0 -0.5305 -3.4033 -2.4220 C 0 0 0 0 0 0 -1.4092 -2.5571 -3.1308 C 0 0 0 0 0 0 -1.3239 -2.4453 -4.5327 C 0 0 0 0 0 0 -0.3539 -3.1862 -5.2522 C 0 0 0 0 0 0 0.5160 -4.0353 -4.5406 C 0 0 0 0 0 0 0.4290 -4.1472 -3.1393 C 0 0 0 0 0 0 -0.1964 -3.1367 -6.6193 O 0 0 0 0 0 0 -1.0973 -2.3355 -7.3697 C 0 0 0 0 0 0 3.2418 1.4540 0.2656 H 0 0 0 0 0 0 2.5092 -0.0979 -0.0884 H 0 0 0 0 0 0 3.0064 0.9603 -1.4079 H 0 0 0 0 0 0 0.7679 1.5204 0.6026 H 0 0 0 0 0 0 0.3122 3.5934 -0.6673 H 0 0 0 0 0 0 1.9402 3.6088 -0.0072 H 0 0 0 0 0 0 1.6900 3.2766 -1.7192 H 0 0 0 0 0 0 0.5295 1.0299 -2.4037 H 0 0 0 0 0 0 -0.7921 1.4065 -1.3266 H 0 0 0 0 0 0 0.6192 -1.1338 -1.6244 H 0 0 0 0 0 0 0.7807 -1.4197 2.5338 H 0 0 0 0 0 0 -2.9122 -3.1574 5.4277 H 0 0 0 0 0 0 -0.2180 0.4862 6.7250 H 0 0 0 0 0 0 0.8183 -0.8727 7.2198 H 0 0 0 0 0 0 -2.1602 -1.9927 -2.5966 H 0 0 0 0 0 0 -2.0174 -1.7864 -5.0324 H 0 0 0 0 0 0 1.2553 -4.6108 -5.0788 H 0 0 0 0 0 0 1.1004 -4.8086 -2.6101 H 0 0 0 0 0 0 -0.8585 -2.4223 -8.4296 H 0 0 0 0 0 0 -2.1291 -2.6639 -7.2368 H 0 0 0 0 0 0 -1.0146 -1.2821 -7.0987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00774439 > 1.9904 > 0.00011746 > 1 > ZINC00774439-154 $$$$ ZINC00778201 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.7696 -1.0319 -1.6754 C 0 0 0 0 0 0 0.5187 -0.3068 -1.3445 C 0 0 0 0 0 0 0.5412 1.1036 -1.3128 C 0 0 0 0 0 0 1.7319 1.7872 -1.0028 C 0 0 0 0 0 0 2.9012 1.0548 -0.7330 C 0 0 0 0 0 0 2.9069 -0.3916 -0.7695 C 0 0 0 0 0 0 1.6918 -1.0447 -1.0734 C 0 0 0 0 0 0 4.2473 -0.7813 -0.4454 C 0 0 0 0 0 0 4.9964 0.3839 -0.2464 C 0 0 0 0 0 0 4.1969 1.4453 -0.3797 N 0 0 0 0 0 0 4.7824 2.7508 -0.1364 C 0 0 0 0 0 0 5.7688 2.6899 1.0481 C 0 0 0 0 0 0 6.8663 1.7369 0.7791 N 0 0 1 0 0 0 6.4861 0.5074 0.0463 C 0 0 1 0 0 0 6.9633 0.5484 -0.9328 H 0 0 0 0 0 0 6.9737 -0.7656 0.7463 C 0 0 0 0 0 0 6.5183 -1.9914 -0.0569 C 0 0 0 0 0 0 4.9833 -2.0788 -0.1882 C 0 0 0 0 0 0 8.4479 2.3939 0.5113 S 0 0 0 0 0 0 8.6666 3.4345 1.5267 O 0 0 0 0 0 0 9.3881 1.2728 0.3706 O 0 0 0 0 0 0 8.2797 3.1907 -1.0868 C 0 0 0 0 0 0 8.5753 2.4746 -2.2620 C 0 0 0 0 0 0 8.4152 3.0949 -3.5168 C 0 0 0 0 0 0 7.9565 4.4278 -3.6024 C 0 0 0 0 0 0 7.6867 5.1475 -2.4121 C 0 0 0 0 0 0 7.8491 4.5287 -1.1570 C 0 0 0 0 0 0 7.8216 4.9886 -4.8981 N 0 0 0 0 0 0 7.0891 6.0989 -5.2804 C 0 0 0 0 0 0 6.4111 6.8359 -4.5670 O 0 0 0 0 0 0 7.2292 6.2445 -6.5996 O 0 0 0 0 0 0 6.5680 7.3186 -7.2464 C 0 0 0 0 0 0 -0.8498 -1.1846 -2.7520 H 0 0 0 0 0 0 -0.8075 -2.0057 -1.1863 H 0 0 0 0 0 0 -1.6360 -0.4583 -1.3447 H 0 0 0 0 0 0 -0.3581 1.6662 -1.5222 H 0 0 0 0 0 0 1.7471 2.8653 -0.9702 H 0 0 0 0 0 0 1.6747 -2.1237 -1.0982 H 0 0 0 0 0 0 3.9806 3.4569 0.0818 H 0 0 0 0 0 0 5.2704 3.0922 -1.0498 H 0 0 0 0 0 0 5.2456 2.3680 1.9495 H 0 0 0 0 0 0 6.1665 3.6809 1.2676 H 0 0 0 0 0 0 8.0576 -0.7727 0.8519 H 0 0 0 0 0 0 6.5625 -0.8142 1.7553 H 0 0 0 0 0 0 6.9571 -1.9324 -1.0539 H 0 0 0 0 0 0 6.9070 -2.9073 0.3893 H 0 0 0 0 0 0 4.5924 -2.5089 0.7347 H 0 0 0 0 0 0 4.7343 -2.8018 -0.9656 H 0 0 0 0 0 0 8.9221 1.4538 -2.1935 H 0 0 0 0 0 0 8.6410 2.5340 -4.4122 H 0 0 0 0 0 0 7.3626 6.1774 -2.4352 H 0 0 0 0 0 0 7.6452 5.0740 -0.2471 H 0 0 0 0 0 0 8.2528 4.5036 -5.6684 H 0 0 0 0 0 0 5.4877 7.2459 -7.1135 H 0 0 0 0 0 0 6.9031 8.2771 -6.8478 H 0 0 0 0 0 0 6.7826 7.2993 -8.3147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 18 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00778201 > 14_S_13_9_16_15 > -3.39037 > 0.000119716 > 1 > 13_S_19_14_12 > 14_S_13_9_16_15 > 13_S_19_14_12 > 14_S_13_9_16_15 > ZINC00778201-155 $$$$ ZINC00778494 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.2900 -13.7608 -0.8726 C 0 0 0 0 0 0 5.9261 -12.2782 -0.9682 C 0 0 0 0 0 0 4.8668 -12.0191 -0.0587 O 0 0 0 0 0 0 4.3706 -10.7365 0.0214 C 0 0 0 0 0 0 3.3152 -10.5172 0.9265 C 0 0 0 0 0 0 2.7451 -9.2384 1.0755 C 0 0 0 0 0 0 3.2214 -8.1442 0.3194 C 0 0 0 0 0 0 4.2810 -8.3629 -0.5916 C 0 0 0 0 0 0 4.8505 -9.6433 -0.7403 C 0 0 0 0 0 0 2.6138 -6.8190 0.4908 C 0 0 0 0 0 0 1.5417 -6.5675 1.2559 N 0 0 0 0 0 0 1.1741 -5.2295 1.2436 N 0 0 0 0 0 0 1.9751 -4.4992 0.4609 C 0 0 0 0 0 0 3.2755 -5.3897 -0.3102 S 0 0 0 0 0 0 1.8459 -3.1012 0.2877 N 0 0 0 0 0 0 0.8108 -2.3077 0.6006 C 0 0 0 0 0 0 -0.2976 -2.6917 0.9637 O 0 0 0 0 0 0 1.0546 -0.8507 0.3410 C 0 0 0 0 0 0 0.0164 -0.0566 -0.1873 C 0 0 0 0 0 0 0.2159 1.3209 -0.4433 C 0 0 0 0 0 0 1.4724 1.8958 -0.1437 C 0 0 0 0 0 0 2.5169 1.1215 0.4088 C 0 0 0 0 0 0 2.2973 -0.2554 0.6528 C 0 0 0 0 0 0 3.7030 1.7700 0.6855 O 0 0 0 0 0 0 4.7421 1.0457 1.3255 C 0 0 0 0 0 0 1.6938 3.2244 -0.3987 O 0 0 0 0 0 0 1.2110 4.0771 0.6253 C 0 0 0 0 0 0 -0.7515 2.1484 -0.9757 O 0 0 0 0 0 0 -2.0320 1.6007 -1.2518 C 0 0 0 0 0 0 6.6087 -14.0194 0.1374 H 0 0 0 0 0 0 5.4350 -14.3886 -1.1246 H 0 0 0 0 0 0 7.1023 -14.0093 -1.5555 H 0 0 0 0 0 0 5.6195 -12.0409 -1.9881 H 0 0 0 0 0 0 6.7978 -11.6701 -0.7211 H 0 0 0 0 0 0 2.9382 -11.3423 1.5134 H 0 0 0 0 0 0 1.9353 -9.1034 1.7788 H 0 0 0 0 0 0 4.6730 -7.5575 -1.1933 H 0 0 0 0 0 0 5.6563 -9.7611 -1.4483 H 0 0 0 0 0 0 2.6266 -2.6374 -0.1430 H 0 0 0 0 0 0 -0.9298 -0.5341 -0.3956 H 0 0 0 0 0 0 3.0709 -0.8641 1.0939 H 0 0 0 0 0 0 4.4206 0.6567 2.2926 H 0 0 0 0 0 0 5.0975 0.2242 0.7024 H 0 0 0 0 0 0 5.5860 1.7122 1.5033 H 0 0 0 0 0 0 0.1291 3.9972 0.7378 H 0 0 0 0 0 0 1.6797 3.8455 1.5828 H 0 0 0 0 0 0 1.4460 5.1122 0.3785 H 0 0 0 0 0 0 -1.9745 0.8098 -2.0006 H 0 0 0 0 0 0 -2.5031 1.2114 -0.3481 H 0 0 0 0 0 0 -2.6788 2.3830 -1.6489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 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 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 28 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 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 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00778494 > 12.8818 > 9.54909e-05 > 1 > ZINC00778494-156 $$$$ ZINC00778506 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 14.7822 9.0946 1.0168 C 0 0 0 0 0 0 14.0847 8.8998 -0.3376 C 0 0 0 0 0 0 15.0776 8.4871 -1.4343 C 0 0 0 0 0 0 12.9284 7.9146 -0.2328 C 0 0 0 0 0 0 11.6103 8.3393 -0.4969 C 0 0 0 0 0 0 10.5388 7.4311 -0.4010 C 0 0 0 0 0 0 10.7604 6.0873 -0.0412 C 0 0 0 0 0 0 12.0857 5.6620 0.2239 C 0 0 0 0 0 0 13.1579 6.5702 0.1281 C 0 0 0 0 0 0 9.6539 5.2702 0.0280 O 0 0 0 0 0 0 9.8483 3.9035 0.3901 C 0 0 0 0 0 0 8.5002 3.1796 0.4070 C 0 0 0 0 0 0 8.4575 1.9861 0.6977 O 0 0 0 0 0 0 7.4310 3.9230 0.0939 N 0 0 0 0 0 0 6.0780 3.5365 0.0267 C 0 0 0 0 0 0 5.1868 4.4698 -0.3121 N 0 0 0 0 0 0 3.8957 3.9627 -0.3420 N 0 0 0 0 0 0 3.8391 2.6587 -0.0256 C 0 0 0 0 0 0 5.4090 1.9381 0.3422 S 0 0 0 0 0 0 2.6034 1.8674 0.0216 C 0 0 0 0 0 0 2.6166 0.4971 0.3628 C 0 0 0 0 0 0 1.4199 -0.2413 0.4015 C 0 0 0 0 0 0 0.1809 0.3743 0.0996 C 0 0 0 0 0 0 0.1543 1.7451 -0.2433 C 0 0 0 0 0 0 1.3661 2.4791 -0.2792 C 0 0 0 0 0 0 -1.0793 2.2942 -0.5281 O 0 0 0 0 0 0 -1.1468 3.6686 -0.8769 C 0 0 0 0 0 0 -1.0272 -0.2915 0.1191 O 0 0 0 0 0 0 -1.0372 -1.6693 0.4593 C 0 0 0 0 0 0 15.2356 8.1703 1.3751 H 0 0 0 0 0 0 15.5708 9.8443 0.9486 H 0 0 0 0 0 0 14.0736 9.4313 1.7743 H 0 0 0 0 0 0 13.6712 9.8672 -0.6272 H 0 0 0 0 0 0 15.5477 7.5284 -1.2146 H 0 0 0 0 0 0 14.5765 8.3970 -2.3987 H 0 0 0 0 0 0 15.8713 9.2264 -1.5444 H 0 0 0 0 0 0 11.4113 9.3641 -0.7749 H 0 0 0 0 0 0 9.5343 7.7708 -0.6062 H 0 0 0 0 0 0 12.3113 4.6445 0.5033 H 0 0 0 0 0 0 14.1616 6.2282 0.3338 H 0 0 0 0 0 0 10.2958 3.8269 1.3822 H 0 0 0 0 0 0 10.5018 3.4034 -0.3263 H 0 0 0 0 0 0 7.6295 4.8889 -0.1215 H 0 0 0 0 0 0 3.5391 -0.0111 0.5999 H 0 0 0 0 0 0 1.4802 -1.2850 0.6675 H 0 0 0 0 0 0 1.3655 3.5263 -0.5388 H 0 0 0 0 0 0 -2.1849 3.9391 -1.0691 H 0 0 0 0 0 0 -0.7858 4.3041 -0.0671 H 0 0 0 0 0 0 -0.5789 3.8786 -1.7843 H 0 0 0 0 0 0 -2.0621 -2.0387 0.4274 H 0 0 0 0 0 0 -0.4527 -2.2592 -0.2479 H 0 0 0 0 0 0 -0.6596 -1.8335 1.4694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00778506 > -3.81723 > 7.37763e-05 > 1 > ZINC00778506-157 $$$$ ZINC00778570 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -17.3909 -3.2392 -0.8451 C 0 0 0 0 0 0 -15.9152 -3.3587 -0.5252 C 0 0 0 0 0 0 -15.3614 -4.6128 -0.1981 C 0 0 0 0 0 0 -13.9884 -4.7237 0.0966 C 0 0 0 0 0 0 -13.1545 -3.5843 0.0662 C 0 0 0 0 0 0 -13.7153 -2.3298 -0.2646 C 0 0 0 0 0 0 -15.0884 -2.2176 -0.5595 C 0 0 0 0 0 0 -11.7304 -3.7135 0.3743 C 0 0 0 0 0 0 -11.0488 -4.8178 0.7030 N 0 0 0 0 0 0 -9.7455 -4.4205 0.8953 N 0 0 0 0 0 0 -9.7361 -3.1065 0.6687 C 0 0 0 0 0 0 -10.9484 -2.6007 0.3376 O 0 0 0 0 0 0 -8.3896 -1.9813 0.7430 S 0 0 0 0 0 0 -7.0830 -3.1672 1.2112 C 0 0 0 0 0 0 -5.6901 -2.5615 1.3852 C 0 0 0 0 0 0 -4.7616 -3.3011 1.6998 O 0 0 0 0 0 0 -5.5766 -1.2394 1.1783 N 0 0 0 0 0 0 -4.4530 -0.3749 1.2534 C 0 0 0 0 0 0 -3.1441 -0.7932 1.5884 C 0 0 0 0 0 0 -2.0908 0.1379 1.6378 C 0 0 0 0 0 0 -2.3283 1.5031 1.3530 C 0 0 0 0 0 0 -3.6343 1.9115 1.0202 C 0 0 0 0 0 0 -4.7046 0.9846 0.9667 C 0 0 0 0 0 0 -6.0048 1.3262 0.6467 O 0 0 0 0 0 0 -6.2889 2.6865 0.3534 C 0 0 0 0 0 0 -1.3576 2.4807 1.3778 O 0 0 0 0 0 0 -0.0306 2.0988 1.7102 C 0 0 0 0 0 0 -17.7715 -2.2549 -0.5706 H 0 0 0 0 0 0 -17.5577 -3.3869 -1.9123 H 0 0 0 0 0 0 -17.9695 -3.9860 -0.3004 H 0 0 0 0 0 0 -15.9853 -5.4950 -0.1719 H 0 0 0 0 0 0 -13.5732 -5.6900 0.3469 H 0 0 0 0 0 0 -13.0955 -1.4454 -0.2948 H 0 0 0 0 0 0 -15.5028 -1.2520 -0.8124 H 0 0 0 0 0 0 -7.0212 -3.9485 0.4529 H 0 0 0 0 0 0 -7.3608 -3.6540 2.1468 H 0 0 0 0 0 0 -6.4373 -0.7718 0.9246 H 0 0 0 0 0 0 -2.9169 -1.8235 1.8130 H 0 0 0 0 0 0 -1.1088 -0.2257 1.8979 H 0 0 0 0 0 0 -3.7862 2.9580 0.8080 H 0 0 0 0 0 0 -7.3490 2.7908 0.1228 H 0 0 0 0 0 0 -6.0725 3.3320 1.2058 H 0 0 0 0 0 0 -5.7275 3.0330 -0.5153 H 0 0 0 0 0 0 0.0234 1.6780 2.7151 H 0 0 0 0 0 0 0.6133 2.9779 1.6865 H 0 0 0 0 0 0 0.3684 1.3790 0.9942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 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 26 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 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 > ZINC00778570 > -12.4965 > 8.64548e-05 > 1 > ZINC00778570-158 $$$$ ZINC00778741 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.8121 5.2450 -4.1082 C 0 0 0 0 0 0 9.4815 4.0064 -3.2710 C 0 0 0 0 0 0 8.1054 4.0255 -2.9337 O 0 0 0 0 0 0 7.5916 3.0221 -2.1955 C 0 0 0 0 0 0 8.2591 2.0715 -1.7842 O 0 0 0 0 0 0 6.1325 3.1837 -1.9274 C 0 0 0 0 0 0 5.4546 2.1996 -1.1738 C 0 0 0 0 0 0 4.0776 2.3211 -0.9048 C 0 0 0 0 0 0 3.3496 3.4302 -1.3886 C 0 0 0 0 0 0 4.0227 4.4183 -2.1368 C 0 0 0 0 0 0 5.4003 4.2963 -2.4064 C 0 0 0 0 0 0 2.0346 3.5854 -1.1349 N 0 0 0 0 0 0 0.9730 2.7029 -1.0065 C 0 0 0 0 0 0 1.0258 1.4236 -1.0571 N 0 0 0 0 0 0 -0.2450 0.8983 -0.8859 C 0 0 0 0 0 0 -0.4632 -0.3126 -0.8826 O 0 0 0 0 0 0 -1.2993 1.9062 -0.7118 C 0 0 0 0 0 0 -2.5931 1.5767 -0.5022 C 0 0 0 0 0 0 -3.7518 2.4746 -0.3556 C 0 0 0 0 0 0 -4.7781 2.1075 0.5378 C 0 0 0 0 0 0 -5.8972 2.9401 0.7305 C 0 0 0 0 0 0 -6.0149 4.1633 0.0346 C 0 0 0 0 0 0 -4.9862 4.5301 -0.8613 C 0 0 0 0 0 0 -3.8678 3.6962 -1.0535 C 0 0 0 0 0 0 -7.0938 4.9590 0.2224 N 0 0 0 0 0 0 -7.0791 6.4185 0.1105 C 0 0 0 0 0 0 -8.0390 6.8946 -0.9957 C 0 0 0 0 0 0 -9.3522 6.4117 -0.7269 O 0 0 0 0 0 0 -9.3927 4.9875 -0.6944 C 0 0 0 0 0 0 -8.4545 4.4505 0.4058 C 0 0 0 0 0 0 -0.5819 3.5136 -0.7560 S 0 0 0 0 0 0 10.8669 5.2564 -4.3829 H 0 0 0 0 0 0 9.2267 5.2640 -5.0277 H 0 0 0 0 0 0 9.6006 6.1601 -3.5547 H 0 0 0 0 0 0 10.0856 3.9934 -2.3625 H 0 0 0 0 0 0 9.7128 3.0997 -3.8323 H 0 0 0 0 0 0 5.9903 1.3396 -0.7964 H 0 0 0 0 0 0 3.5878 1.5528 -0.3233 H 0 0 0 0 0 0 3.4924 5.2771 -2.5215 H 0 0 0 0 0 0 5.8860 5.0671 -2.9871 H 0 0 0 0 0 0 1.7811 4.5596 -1.1659 H 0 0 0 0 0 0 -2.8449 0.5249 -0.4874 H 0 0 0 0 0 0 -4.7078 1.1830 1.0922 H 0 0 0 0 0 0 -6.6542 2.6359 1.4372 H 0 0 0 0 0 0 -5.0515 5.4431 -1.4323 H 0 0 0 0 0 0 -3.1147 3.9958 -1.7651 H 0 0 0 0 0 0 -7.3943 6.8397 1.0661 H 0 0 0 0 0 0 -6.0747 6.8031 -0.0647 H 0 0 0 0 0 0 -7.7033 6.5523 -1.9760 H 0 0 0 0 0 0 -8.0629 7.9839 -1.0292 H 0 0 0 0 0 0 -9.1120 4.5849 -1.6690 H 0 0 0 0 0 0 -10.4168 4.6667 -0.5029 H 0 0 0 0 0 0 -8.4797 3.3609 0.3857 H 0 0 0 0 0 0 -8.8188 4.7560 1.3875 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 31 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 31 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 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778741 > 27.5084 > 0.000108788 > 1 > ZINC00778741-159 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.4388 -2.8364 -2.1372 C 0 0 0 0 0 0 6.6426 -1.5509 -2.2241 C 0 0 0 0 0 0 5.8420 -1.2896 -3.3535 C 0 0 0 0 0 0 5.1042 -0.0928 -3.4352 C 0 0 0 0 0 0 5.1542 0.8573 -2.3903 C 0 0 0 0 0 0 5.9700 0.5916 -1.2640 C 0 0 0 0 0 0 6.7078 -0.6053 -1.1818 C 0 0 0 0 0 0 4.3347 2.1002 -2.5000 C 0 0 0 0 0 0 3.9732 2.5331 -3.5949 O 0 0 0 0 0 0 3.9237 2.7658 -1.2465 C 0 0 0 0 0 0 4.0882 4.0566 -0.9419 C 0 0 0 0 0 0 3.5165 4.3089 0.3556 C 0 0 0 0 0 0 3.5079 5.3829 0.9544 O 0 0 0 0 0 0 3.0205 3.1399 0.8043 N 0 0 0 0 0 0 3.2064 2.0339 -0.1385 C 0 0 1 0 0 0 3.8659 1.2984 0.3225 H 0 0 0 0 0 0 1.9163 1.3540 -0.5888 C 0 0 0 0 0 0 0.7229 2.0844 -0.7700 C 0 0 0 0 0 0 -0.4509 1.4349 -1.1979 C 0 0 0 0 0 0 -0.4614 0.0441 -1.4602 C 0 0 0 0 0 0 0.7435 -0.6764 -1.2816 C 0 0 0 0 0 0 1.9181 -0.0301 -0.8521 C 0 0 0 0 0 0 -1.5951 -0.5811 -1.8740 N 0 0 0 0 0 0 -2.9175 0.0334 -1.7851 C 0 0 0 0 0 0 -1.5915 -1.9193 -2.4604 C 0 0 0 0 0 0 2.4814 2.9014 2.1414 C 0 0 0 0 0 0 3.5871 2.9399 3.2120 C 0 0 1 0 0 0 4.1311 3.8854 3.1667 H 0 0 0 0 0 0 3.0192 2.7624 4.6238 C 0 0 0 0 0 0 4.4852 1.8761 2.9675 O 0 0 0 0 0 0 4.6776 5.0215 -1.6632 O 0 0 0 0 0 0 8.4262 -2.6970 -2.5779 H 0 0 0 0 0 0 7.5655 -3.1474 -1.0999 H 0 0 0 0 0 0 6.9351 -3.6431 -2.6705 H 0 0 0 0 0 0 5.7891 -2.0036 -4.1630 H 0 0 0 0 0 0 4.4901 0.0934 -4.3060 H 0 0 0 0 0 0 6.0527 1.3045 -0.4565 H 0 0 0 0 0 0 7.3277 -0.7915 -0.3164 H 0 0 0 0 0 0 0.6958 3.1490 -0.5911 H 0 0 0 0 0 0 -1.3396 2.0312 -1.3346 H 0 0 0 0 0 0 0.7872 -1.7390 -1.4630 H 0 0 0 0 0 0 2.8235 -0.6077 -0.7288 H 0 0 0 0 0 0 -3.0488 0.7711 -2.5777 H 0 0 0 0 0 0 -3.7179 -0.7022 -1.8738 H 0 0 0 0 0 0 -3.0493 0.5323 -0.8240 H 0 0 0 0 0 0 -1.4725 -2.6757 -1.6837 H 0 0 0 0 0 0 -2.5148 -2.1332 -3.0001 H 0 0 0 0 0 0 -0.7739 -2.0266 -3.1746 H 0 0 0 0 0 0 1.7315 3.6659 2.3512 H 0 0 0 0 0 0 1.9592 1.9439 2.1677 H 0 0 0 0 0 0 2.4897 1.8138 4.7242 H 0 0 0 0 0 0 3.8056 2.7887 5.3784 H 0 0 0 0 0 0 2.3141 3.5597 4.8614 H 0 0 0 0 0 0 5.1737 1.9031 3.6164 H 0 0 0 0 0 0 4.5899 5.8198 -1.1575 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00778975 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 25.1155 > 9.69108e-05 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778975-160 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.9182 -0.3756 0.4779 C 0 0 0 0 0 0 7.7715 0.0741 -0.4037 C 0 0 0 0 0 0 6.9960 -0.8775 -1.0956 C 0 0 0 0 0 0 5.9287 -0.4584 -1.9137 C 0 0 0 0 0 0 5.6144 0.9126 -2.0359 C 0 0 0 0 0 0 6.4309 1.8652 -1.3831 C 0 0 0 0 0 0 7.4939 1.4467 -0.5595 C 0 0 0 0 0 0 4.4793 1.3072 -2.9187 C 0 0 0 0 0 0 4.4504 0.9990 -4.1087 O 0 0 0 0 0 0 3.2282 1.9626 -2.3037 C 0 0 2 0 0 0 3.5560 3.3421 -1.7676 C 0 0 0 0 0 0 3.5404 3.2795 -0.2448 C 0 0 0 0 0 0 3.9378 4.1557 0.5235 O 0 0 0 0 0 0 3.0980 2.0583 0.0833 N 0 0 0 0 0 0 2.6823 1.2310 -1.0542 C 0 0 1 0 0 0 3.1363 0.2444 -0.9437 H 0 0 0 0 0 0 1.1706 1.0307 -1.1614 C 0 0 0 0 0 0 0.2456 1.8804 -0.5141 C 0 0 0 0 0 0 -1.1389 1.6657 -0.6541 C 0 0 0 0 0 0 -1.6375 0.6020 -1.4427 C 0 0 0 0 0 0 -0.7033 -0.2409 -2.0892 C 0 0 0 0 0 0 0.6817 -0.0282 -1.9519 C 0 0 0 0 0 0 -2.9742 0.3974 -1.5764 N 0 0 0 0 0 0 -3.9710 1.3995 -1.2061 C 0 0 0 0 0 0 -3.5373 -0.8426 -2.1057 C 0 0 0 0 0 0 3.1021 1.5093 1.4386 C 0 0 0 0 0 0 4.5094 1.0278 1.8329 C 0 0 1 0 0 0 5.2603 1.7788 1.5790 H 0 0 0 0 0 0 4.6166 0.6985 3.3243 C 0 0 0 0 0 0 4.7669 -0.1611 1.1195 O 0 0 0 0 0 0 3.8078 4.3334 -2.4554 O 0 0 0 0 0 0 9.8344 -0.4518 -0.1083 H 0 0 0 0 0 0 9.0888 0.3320 1.2899 H 0 0 0 0 0 0 8.7120 -1.3510 0.9198 H 0 0 0 0 0 0 7.2156 -1.9324 -1.0053 H 0 0 0 0 0 0 5.3424 -1.1975 -2.4428 H 0 0 0 0 0 0 6.2663 2.9254 -1.5142 H 0 0 0 0 0 0 8.1051 2.1868 -0.0614 H 0 0 0 0 0 0 0.5743 2.7061 0.0992 H 0 0 0 0 0 0 -1.8109 2.3307 -0.1340 H 0 0 0 0 0 0 -1.0325 -1.0588 -2.7113 H 0 0 0 0 0 0 1.3673 -0.6884 -2.4635 H 0 0 0 0 0 0 -3.6678 2.3915 -1.5438 H 0 0 0 0 0 0 -4.9439 1.1952 -1.6550 H 0 0 0 0 0 0 -4.0995 1.4279 -0.1234 H 0 0 0 0 0 0 -3.0243 -1.7105 -1.6889 H 0 0 0 0 0 0 -4.5944 -0.9504 -1.8600 H 0 0 0 0 0 0 -3.4395 -0.8728 -3.1916 H 0 0 0 0 0 0 2.7704 2.2881 2.1281 H 0 0 0 0 0 0 2.3753 0.6997 1.5246 H 0 0 0 0 0 0 3.8957 -0.0666 3.6156 H 0 0 0 0 0 0 5.6116 0.3324 3.5787 H 0 0 0 0 0 0 4.4270 1.5825 3.9340 H 0 0 0 0 0 0 5.6723 -0.1599 0.8288 H 0 0 0 0 0 0 2.4646 2.0485 -3.0765 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778975 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 13.6133 > 9.76893e-05 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > ZINC00778975-161 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.7416 -3.2826 -2.7104 C 0 0 0 0 0 0 5.5200 -1.7925 -2.5558 C 0 0 0 0 0 0 4.8293 -1.0731 -3.5520 C 0 0 0 0 0 0 4.6248 0.3129 -3.4090 C 0 0 0 0 0 0 5.0981 0.9904 -2.2668 C 0 0 0 0 0 0 5.8055 0.2699 -1.2806 C 0 0 0 0 0 0 6.0137 -1.1158 -1.4221 C 0 0 0 0 0 0 4.8584 2.4312 -2.1171 C 0 0 0 0 0 0 5.4869 3.1733 -3.0452 O 0 0 0 0 0 0 4.1489 2.9730 -1.0985 C 0 0 0 0 0 0 3.9803 4.4060 -0.8709 C 0 0 0 0 0 0 3.2258 4.5748 0.4452 C 0 0 0 0 0 0 2.9365 5.6428 0.9886 O 0 0 0 0 0 0 2.9815 3.3398 0.9088 N 0 0 0 0 0 0 3.4156 2.2563 0.0241 C 0 0 1 0 0 0 4.1222 1.6315 0.5720 H 0 0 0 0 0 0 2.2482 1.4090 -0.4812 C 0 0 0 0 0 0 1.0585 2.0053 -0.9520 C 0 0 0 0 0 0 0.0000 1.2071 -1.4266 C 0 0 0 0 0 0 0.1027 -0.2042 -1.4473 C 0 0 0 0 0 0 1.2990 -0.7914 -0.9723 C 0 0 0 0 0 0 2.3563 0.0043 -0.4926 C 0 0 0 0 0 0 -0.9175 -0.9730 -1.9113 N 0 0 0 0 0 0 -2.2693 -0.4583 -2.1164 C 0 0 0 0 0 0 -0.7514 -2.3829 -2.2560 C 0 0 0 0 0 0 2.4060 3.0354 2.2182 C 0 0 0 0 0 0 3.4034 3.3292 3.3533 C 0 0 1 0 0 0 3.7456 4.3649 3.3029 H 0 0 0 0 0 0 2.7885 3.0763 4.7335 C 0 0 0 0 0 0 4.5126 2.4658 3.2046 O 0 0 0 0 0 0 4.3803 5.3232 -1.5950 O 0 0 0 0 0 0 6.6662 -3.4699 -3.2568 H 0 0 0 0 0 0 5.8118 -3.7700 -1.7376 H 0 0 0 0 0 0 4.9189 -3.7429 -3.2582 H 0 0 0 0 0 0 4.4531 -1.5781 -4.4298 H 0 0 0 0 0 0 4.0920 0.8589 -4.1739 H 0 0 0 0 0 0 6.1933 0.7794 -0.4108 H 0 0 0 0 0 0 6.5558 -1.6544 -0.6583 H 0 0 0 0 0 0 0.9442 3.0788 -0.9612 H 0 0 0 0 0 0 -0.8873 1.7029 -1.7885 H 0 0 0 0 0 0 1.4268 -1.8625 -0.9611 H 0 0 0 0 0 0 3.2580 -0.4770 -0.1431 H 0 0 0 0 0 0 -2.3176 0.1321 -3.0322 H 0 0 0 0 0 0 -3.0052 -1.2596 -2.1932 H 0 0 0 0 0 0 -2.5741 0.1743 -1.2815 H 0 0 0 0 0 0 -0.7209 -2.9949 -1.3537 H 0 0 0 0 0 0 -1.5636 -2.7498 -2.8846 H 0 0 0 0 0 0 0.1753 -2.5394 -2.8101 H 0 0 0 0 0 0 1.5043 3.6362 2.3491 H 0 0 0 0 0 0 2.0857 1.9930 2.2546 H 0 0 0 0 0 0 2.4569 2.0424 4.8392 H 0 0 0 0 0 0 3.5000 3.2834 5.5332 H 0 0 0 0 0 0 1.9219 3.7183 4.8955 H 0 0 0 0 0 0 5.1427 2.6598 3.8841 H 0 0 0 0 0 0 5.3026 4.0886 -2.8636 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778975 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 29.1401 > 7.39766e-05 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778975-162 $$$$ ZINC00780084 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.0446 1.6260 4.4608 C 0 0 0 0 0 0 1.6308 1.3034 4.0250 C 0 0 0 0 0 0 0.5479 2.0850 4.4832 C 0 0 0 0 0 0 -0.7627 1.7936 4.0550 C 0 0 0 0 0 0 -0.9857 0.7194 3.1725 C 0 0 0 0 0 0 0.0877 -0.0752 2.7261 C 0 0 0 0 0 0 1.3980 0.2192 3.1523 C 0 0 0 0 0 0 -2.6372 0.4203 2.5420 S 0 0 0 0 0 0 -3.4748 0.0106 3.6788 O 0 0 0 0 0 0 -2.5602 -0.4166 1.3348 O 0 0 0 0 0 0 -3.1696 1.9954 2.0493 N 0 0 1 0 0 0 -2.6711 2.5403 0.7670 C 0 0 0 0 0 0 -1.1619 2.6151 0.5750 C 0 0 0 0 0 0 -0.5016 1.6734 -0.1355 C 0 0 0 0 0 0 0.9540 1.6825 -0.2798 C 0 0 0 0 0 0 1.6526 0.6808 -0.9795 C 0 0 0 0 0 0 3.0584 0.7314 -1.0491 C 0 0 0 0 0 0 3.7623 1.7774 -0.4187 C 0 0 0 0 0 0 3.0662 2.7847 0.2837 C 0 0 0 0 0 0 1.6554 2.7316 0.3451 C 0 0 0 0 0 0 0.9113 3.7211 1.0336 N 0 0 0 0 0 0 1.4147 4.4804 1.4589 H 0 0 0 0 0 0 -0.4279 3.7449 1.1723 C 0 0 0 0 0 0 -0.9524 4.6758 1.7782 O 0 0 0 0 0 0 3.8354 3.9019 0.9643 C 0 0 0 0 0 0 -4.5584 2.3592 2.3757 C 0 0 0 0 0 0 -5.5693 1.5948 1.5011 C 0 0 1 0 0 0 -5.3216 0.5327 1.4490 H 0 0 0 0 0 0 -7.0191 1.7553 1.9509 C 0 0 0 0 0 0 -7.8197 1.5203 0.6773 C 0 0 0 0 0 0 -6.7770 1.6072 -0.4400 C 0 0 0 0 0 0 -5.6193 2.1355 0.1892 O 0 0 0 0 0 0 3.3776 0.9138 5.2161 H 0 0 0 0 0 0 3.7266 1.5723 3.6115 H 0 0 0 0 0 0 3.1103 2.6293 4.8827 H 0 0 0 0 0 0 0.7147 2.9183 5.1506 H 0 0 0 0 0 0 -1.5978 2.4005 4.3738 H 0 0 0 0 0 0 -0.0987 -0.8868 2.0381 H 0 0 0 0 0 0 2.2225 -0.3801 2.7932 H 0 0 0 0 0 0 -3.0781 3.5411 0.6137 H 0 0 0 0 0 0 -3.0851 1.9339 -0.0396 H 0 0 0 0 0 0 -1.0424 0.8463 -0.5719 H 0 0 0 0 0 0 1.1164 -0.1276 -1.4553 H 0 0 0 0 0 0 3.5984 -0.0364 -1.5844 H 0 0 0 0 0 0 4.8409 1.7999 -0.4790 H 0 0 0 0 0 0 3.6224 3.9123 2.0337 H 0 0 0 0 0 0 4.9112 3.7791 0.8375 H 0 0 0 0 0 0 3.5554 4.8677 0.5428 H 0 0 0 0 0 0 -4.7406 2.1376 3.4276 H 0 0 0 0 0 0 -4.6968 3.4355 2.2705 H 0 0 0 0 0 0 -7.2828 1.0668 2.7544 H 0 0 0 0 0 0 -7.1908 2.7716 2.3080 H 0 0 0 0 0 0 -8.3013 0.5419 0.6778 H 0 0 0 0 0 0 -8.5956 2.2777 0.5614 H 0 0 0 0 0 0 -6.5506 0.6152 -0.8344 H 0 0 0 0 0 0 -7.0989 2.2381 -1.2689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 25 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 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00780084 > 27_R_32_26_29_28 > 4.16541 > 5.50196e-05 > 1 > 11_S_8_26_12 > 27_R_32_26_29_28 > 11_S_8_26_12 > 27_R_32_26_29_28 > ZINC00780084-163 $$$$ ZINC00780084 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.5842 -2.5766 4.6175 C 0 0 0 0 0 0 1.2280 -2.0284 4.2237 C 0 0 0 0 0 0 0.8316 -0.7447 4.6572 C 0 0 0 0 0 0 -0.4318 -0.2375 4.2936 C 0 0 0 0 0 0 -1.2952 -1.0186 3.5023 C 0 0 0 0 0 0 -0.9072 -2.2994 3.0650 C 0 0 0 0 0 0 0.3568 -2.8052 3.4294 C 0 0 0 0 0 0 -2.8766 -0.3410 3.0088 S 0 0 0 0 0 0 -3.6008 0.0492 4.2273 O 0 0 0 0 0 0 -3.5037 -1.2168 2.0083 O 0 0 0 0 0 0 -2.4104 1.1114 2.1988 N 0 0 1 0 0 0 -1.8194 0.9507 0.8593 C 0 0 0 0 0 0 -0.9221 2.1110 0.4476 C 0 0 0 0 0 0 0.2723 2.3367 1.1556 C 0 0 0 0 0 0 1.1170 3.3888 0.7580 C 0 0 0 0 0 0 2.3183 3.6294 1.4554 C 0 0 0 0 0 0 3.1609 4.6807 1.0532 C 0 0 0 0 0 0 2.8020 5.4862 -0.0422 C 0 0 0 0 0 0 1.5998 5.2458 -0.7405 C 0 0 0 0 0 0 0.7365 4.1908 -0.3510 C 0 0 0 0 0 0 -0.4162 3.9655 -1.0186 N 0 0 0 0 0 0 -3.1178 2.6023 -0.7663 H 0 0 0 0 0 0 -1.2240 2.9627 -0.6375 C 0 0 0 0 0 0 -2.3796 2.8101 -1.3364 O 0 0 0 0 0 0 1.2356 6.1312 -1.9212 C 0 0 0 0 0 0 -3.2744 2.2917 2.3898 C 0 0 0 0 0 0 -4.6133 2.1546 1.6414 C 0 0 1 0 0 0 -5.0652 1.1764 1.8184 H 0 0 0 0 0 0 -5.6219 3.2486 1.9833 C 0 0 0 0 0 0 -6.5004 3.3359 0.7425 C 0 0 0 0 0 0 -5.7357 2.5363 -0.3142 C 0 0 0 0 0 0 -4.4418 2.3545 0.2450 O 0 0 0 0 0 0 2.9753 -3.2407 3.8460 H 0 0 0 0 0 0 3.3050 -1.7714 4.7632 H 0 0 0 0 0 0 2.5065 -3.1400 5.5478 H 0 0 0 0 0 0 1.4911 -0.1469 5.2702 H 0 0 0 0 0 0 -0.7503 0.7439 4.6143 H 0 0 0 0 0 0 -1.5792 -2.8838 2.4530 H 0 0 0 0 0 0 0.6528 -3.7901 3.0966 H 0 0 0 0 0 0 -2.5988 0.7442 0.1262 H 0 0 0 0 0 0 -1.2001 0.0529 0.8543 H 0 0 0 0 0 0 0.5325 1.7047 1.9912 H 0 0 0 0 0 0 2.5978 3.0119 2.2963 H 0 0 0 0 0 0 4.0846 4.8710 1.5831 H 0 0 0 0 0 0 3.4553 6.2918 -0.3456 H 0 0 0 0 0 0 0.2835 6.6298 -1.7360 H 0 0 0 0 0 0 1.9908 6.8942 -2.1080 H 0 0 0 0 0 0 1.1290 5.5275 -2.8232 H 0 0 0 0 0 0 -3.4645 2.4155 3.4563 H 0 0 0 0 0 0 -2.7528 3.1966 2.0781 H 0 0 0 0 0 0 -6.1858 3.0237 2.8893 H 0 0 0 0 0 0 -5.1098 4.2000 2.1343 H 0 0 0 0 0 0 -7.4878 2.9050 0.9125 H 0 0 0 0 0 0 -6.6350 4.3741 0.4367 H 0 0 0 0 0 0 -6.2004 1.5616 -0.4720 H 0 0 0 0 0 0 -5.6846 3.0489 -1.2755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 25 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 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00780084 > 27_R_32_26_29_28 > -27.9107 > 0.000108926 > 1 > 11_S_8_26_12 > 27_R_32_26_29_28 > 11_S_8_26_12 > 27_R_32_26_29_28 > ZINC00780084-164 $$$$ ZINC00780093 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.8867 -3.0589 -10.9201 C 0 0 0 0 0 0 1.2855 -2.5872 -9.6415 O 0 0 0 0 0 0 0.3031 -2.2613 -8.7325 C 0 0 0 0 0 0 -1.0879 -2.4017 -8.9758 C 0 0 0 0 0 0 -2.0274 -2.0451 -7.9876 C 0 0 0 0 0 0 -1.5814 -1.5456 -6.7496 C 0 0 0 0 0 0 -0.2060 -1.4014 -6.4990 C 0 0 0 0 0 0 0.7317 -1.7587 -7.4866 C 0 0 0 0 0 0 0.1794 -0.8677 -5.1923 C 0 0 0 0 0 0 -0.7325 -0.5170 -4.2568 C 0 0 0 0 0 0 -2.1703 -0.7251 -4.5101 C 0 0 0 0 0 0 -3.0592 -0.5445 -3.6813 O 0 0 0 0 0 0 -2.4983 -1.1878 -5.7326 N 0 0 0 0 0 0 -3.4816 -1.3084 -5.9090 H 0 0 0 0 0 0 -0.3070 0.0342 -2.9007 C 0 0 0 0 0 0 -0.5203 1.4772 -2.6353 N 0 0 1 0 0 0 -0.9190 1.8529 -1.2594 C 0 0 0 0 0 0 -0.0053 1.2407 -0.1715 C 0 0 0 0 0 0 -0.4421 1.7070 1.2265 C 0 0 0 0 0 0 -1.9192 1.3664 1.4899 C 0 0 0 0 0 0 -2.8332 1.9544 0.4010 C 0 0 0 0 0 0 -2.3978 1.5011 -1.0023 C 0 0 0 0 0 0 0.3183 2.6670 -3.5924 S 0 0 0 0 0 0 0.4470 2.1524 -4.9631 O 0 0 0 0 0 0 -0.3194 3.9688 -3.3444 O 0 0 0 0 0 0 1.9494 2.6897 -2.8511 C 0 0 0 0 0 0 2.2441 3.6218 -1.8363 C 0 0 0 0 0 0 3.5236 3.6280 -1.2450 C 0 0 0 0 0 0 4.5018 2.7076 -1.6744 C 0 0 0 0 0 0 4.2056 1.7825 -2.6967 C 0 0 0 0 0 0 2.9263 1.7741 -3.2885 C 0 0 0 0 0 0 1.7730 -3.2538 -11.5238 H 0 0 0 0 0 0 0.3283 -3.9928 -10.8441 H 0 0 0 0 0 0 0.2847 -2.3184 -11.4486 H 0 0 0 0 0 0 -1.4608 -2.7813 -9.9144 H 0 0 0 0 0 0 -3.0826 -2.1580 -8.1886 H 0 0 0 0 0 0 1.7885 -1.6442 -7.2969 H 0 0 0 0 0 0 1.2323 -0.7264 -5.0062 H 0 0 0 0 0 0 0.7484 -0.1862 -2.7436 H 0 0 0 0 0 0 -0.8379 -0.5631 -2.1603 H 0 0 0 0 0 0 -0.8425 2.9375 -1.1725 H 0 0 0 0 0 0 -0.0376 0.1519 -0.1950 H 0 0 0 0 0 0 1.0339 1.5211 -0.3405 H 0 0 0 0 0 0 0.1878 1.2438 1.9867 H 0 0 0 0 0 0 -0.2924 2.7838 1.3166 H 0 0 0 0 0 0 -2.2194 1.7421 2.4690 H 0 0 0 0 0 0 -2.0449 0.2832 1.5250 H 0 0 0 0 0 0 -2.8132 3.0438 0.4533 H 0 0 0 0 0 0 -3.8672 1.6577 0.5802 H 0 0 0 0 0 0 -3.0278 1.9758 -1.7562 H 0 0 0 0 0 0 -2.5668 0.4288 -1.1000 H 0 0 0 0 0 0 1.4850 4.3221 -1.5183 H 0 0 0 0 0 0 3.7546 4.3402 -0.4657 H 0 0 0 0 0 0 5.4839 2.7155 -1.2227 H 0 0 0 0 0 0 4.9599 1.0838 -3.0294 H 0 0 0 0 0 0 2.6864 1.0770 -4.0778 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 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 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 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00780093 > 14.642 > 6.14193e-05 > 1 > 16_S_23_17_15 > 16_S_23_17_15 > ZINC00780093-165 $$$$ ZINC00780093 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9047 -3.6039 -10.6699 C 0 0 0 0 0 0 1.2722 -3.1747 -9.3669 O 0 0 0 0 0 0 0.3264 -2.5271 -8.6058 C 0 0 0 0 0 0 -1.0029 -2.2761 -9.0241 C 0 0 0 0 0 0 -1.8998 -1.6052 -8.1704 C 0 0 0 0 0 0 -1.5052 -1.1671 -6.8928 C 0 0 0 0 0 0 -0.1735 -1.4224 -6.4796 C 0 0 0 0 0 0 0.7290 -2.0949 -7.3284 C 0 0 0 0 0 0 0.2326 -0.9950 -5.2020 C 0 0 0 0 0 0 -0.6922 -0.3230 -4.3793 C 0 0 0 0 0 0 -1.9908 -0.1079 -4.8882 C 0 0 0 0 0 0 -2.8953 0.5639 -4.1318 O 0 0 0 0 0 0 -2.3885 -0.5324 -6.0997 N 0 0 0 0 0 0 -2.4149 1.1488 -3.5594 H 0 0 0 0 0 0 -0.2877 0.1093 -2.9743 C 0 0 0 0 0 0 -0.6171 1.5069 -2.6009 N 0 0 1 0 0 0 -0.9433 1.7413 -1.1713 C 0 0 0 0 0 0 0.0558 1.0742 -0.1942 C 0 0 0 0 0 0 -0.3121 1.3982 1.2620 C 0 0 0 0 0 0 -1.7549 0.9688 1.5773 C 0 0 0 0 0 0 -2.7552 1.6111 0.6014 C 0 0 0 0 0 0 -2.3911 1.3086 -0.8617 C 0 0 0 0 0 0 0.1410 2.8218 -3.4683 S 0 0 0 0 0 0 0.1999 2.4541 -4.8891 O 0 0 0 0 0 0 -0.5288 4.0619 -3.0503 O 0 0 0 0 0 0 1.8111 2.8266 -2.8205 C 0 0 0 0 0 0 2.1389 3.6603 -1.7330 C 0 0 0 0 0 0 3.4507 3.6489 -1.2172 C 0 0 0 0 0 0 4.4267 2.8106 -1.7942 C 0 0 0 0 0 0 4.0967 1.9860 -2.8894 C 0 0 0 0 0 0 2.7854 1.9948 -3.4063 C 0 0 0 0 0 0 1.7595 -4.0860 -11.1441 H 0 0 0 0 0 0 0.0933 -4.3321 -10.6358 H 0 0 0 0 0 0 0.6105 -2.7626 -11.2989 H 0 0 0 0 0 0 -1.3600 -2.5869 -9.9936 H 0 0 0 0 0 0 -2.9123 -1.4119 -8.4880 H 0 0 0 0 0 0 1.7423 -2.2853 -7.0095 H 0 0 0 0 0 0 1.2387 -1.1827 -4.8607 H 0 0 0 0 0 0 0.7803 -0.0519 -2.8275 H 0 0 0 0 0 0 -0.7961 -0.5848 -2.3054 H 0 0 0 0 0 0 -0.9005 2.8156 -0.9858 H 0 0 0 0 0 0 0.0616 -0.0095 -0.3079 H 0 0 0 0 0 0 1.0731 1.4099 -0.3933 H 0 0 0 0 0 0 0.3807 0.8995 1.9409 H 0 0 0 0 0 0 -0.2000 2.4687 1.4402 H 0 0 0 0 0 0 -2.0091 1.2425 2.6022 H 0 0 0 0 0 0 -1.8358 -0.1178 1.5217 H 0 0 0 0 0 0 -2.7743 2.6910 0.7555 H 0 0 0 0 0 0 -3.7642 1.2548 0.8131 H 0 0 0 0 0 0 -3.0865 1.8324 -1.5194 H 0 0 0 0 0 0 -2.5296 0.2442 -1.0526 H 0 0 0 0 0 0 1.3822 4.3005 -1.3027 H 0 0 0 0 0 0 3.7087 4.2862 -0.3833 H 0 0 0 0 0 0 5.4338 2.8066 -1.4009 H 0 0 0 0 0 0 4.8502 1.3530 -3.3364 H 0 0 0 0 0 0 2.5190 1.3762 -4.2514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 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 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 10 2 0 0 0 10 15 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 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00780093 > -24.3484 > 0.000102203 > 1 > 16_S_23_17_15 > 16_S_23_17_15 > ZINC00780093-166 $$$$ ZINC00780277 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.4122 -7.5914 -6.0890 C 0 0 0 0 0 0 9.7194 -6.3625 -5.8381 S 0 0 0 0 0 0 9.3918 -5.1150 -7.0491 C 0 0 0 0 0 0 10.0297 -5.2396 -8.2998 C 0 0 0 0 0 0 9.8482 -4.2634 -9.2968 C 0 0 0 0 0 0 9.0260 -3.1505 -9.0456 C 0 0 0 0 0 0 8.3861 -3.0182 -7.7982 C 0 0 0 0 0 0 8.5575 -3.9933 -6.7877 C 0 0 0 0 0 0 7.8328 -3.8108 -5.4850 C 0 0 0 0 0 0 7.0447 -4.6487 -5.0513 O 0 0 0 0 0 0 8.0874 -2.6540 -4.8607 N 0 0 0 0 0 0 7.5190 -2.2666 -3.5747 C 0 0 0 0 0 0 6.0588 -1.8009 -3.7082 C 0 0 0 0 0 0 5.4758 -1.3725 -2.3753 C 0 0 0 0 0 0 5.4101 -0.0040 -2.0336 C 0 0 0 0 0 0 4.8714 0.3877 -0.7917 C 0 0 0 0 0 0 4.3954 -0.5905 0.1028 C 0 0 0 0 0 0 4.4702 -1.9576 -0.2258 C 0 0 0 0 0 0 5.0068 -2.3481 -1.4687 C 0 0 0 0 0 0 3.7032 -0.0912 1.6786 S 0 0 0 0 0 0 4.2266 1.2415 2.0141 O 0 0 0 0 0 0 3.8415 -1.2098 2.6229 O 0 0 0 0 0 0 2.0111 0.0901 1.3365 N 0 0 0 0 0 0 1.1546 -1.1066 1.2160 C 0 0 0 0 0 0 0.8386 -1.4306 -0.2557 C 0 0 0 0 0 0 0.2569 -0.2117 -0.9815 C 0 0 0 0 0 0 1.2227 0.9726 -0.8579 C 0 0 0 0 0 0 1.5332 1.2872 0.6168 C 0 0 0 0 0 0 7.4305 -7.1413 -5.9418 H 0 0 0 0 0 0 8.4594 -7.9954 -7.1001 H 0 0 0 0 0 0 8.5247 -8.4115 -5.3802 H 0 0 0 0 0 0 10.6694 -6.0889 -8.4915 H 0 0 0 0 0 0 10.3417 -4.3694 -10.2521 H 0 0 0 0 0 0 8.8819 -2.4017 -9.8117 H 0 0 0 0 0 0 7.7433 -2.1673 -7.6235 H 0 0 0 0 0 0 8.7718 -2.0467 -5.2836 H 0 0 0 0 0 0 8.1283 -1.4662 -3.1541 H 0 0 0 0 0 0 7.5864 -3.1054 -2.8786 H 0 0 0 0 0 0 5.4402 -2.6037 -4.1131 H 0 0 0 0 0 0 5.9889 -0.9749 -4.4170 H 0 0 0 0 0 0 5.7733 0.7500 -2.7172 H 0 0 0 0 0 0 4.8171 1.4311 -0.5167 H 0 0 0 0 0 0 4.1120 -2.6951 0.4780 H 0 0 0 0 0 0 5.0617 -3.3981 -1.7218 H 0 0 0 0 0 0 0.2285 -0.9227 1.7615 H 0 0 0 0 0 0 1.6273 -1.9605 1.7030 H 0 0 0 0 0 0 0.1359 -2.2631 -0.3059 H 0 0 0 0 0 0 1.7404 -1.7651 -0.7678 H 0 0 0 0 0 0 0.0790 -0.4466 -2.0313 H 0 0 0 0 0 0 -0.7094 0.0510 -0.5490 H 0 0 0 0 0 0 2.1445 0.7510 -1.3954 H 0 0 0 0 0 0 0.7947 1.8527 -1.3394 H 0 0 0 0 0 0 0.6342 1.6519 1.1150 H 0 0 0 0 0 0 2.2667 2.0909 0.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 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 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00780277 > 8.99476 > 6.45295e-05 > 1 > ZINC00780277-167 $$$$ ZINC00780479 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.5101 7.1916 2.8785 C 0 0 0 0 0 0 0.8538 6.3355 1.6768 C 0 0 0 0 0 0 2.1970 5.9851 1.4204 C 0 0 0 0 0 0 2.5184 5.1958 0.2980 C 0 0 0 0 0 0 1.4939 4.7587 -0.5636 C 0 0 0 0 0 0 0.1526 5.1103 -0.3178 C 0 0 0 0 0 0 -0.1674 5.8997 0.8050 C 0 0 0 0 0 0 1.8998 3.7409 -1.9819 S 0 0 0 0 0 0 3.3069 3.9756 -2.3378 O 0 0 0 0 0 0 0.8323 3.8866 -2.9823 O 0 0 0 0 0 0 1.7893 2.1365 -1.3361 N 0 0 0 0 0 0 0.4440 1.5864 -1.0767 C 0 0 0 0 0 0 0.4731 0.0572 -0.9240 C 0 0 0 0 0 0 1.4961 -0.3804 0.1352 C 0 0 0 0 0 0 2.8740 0.1440 -0.2968 C 0 0 0 0 0 0 2.8707 1.6742 -0.4434 C 0 0 0 0 0 0 1.5095 -1.9058 0.2908 C 0 0 0 0 0 0 1.8024 -2.6080 -0.6733 O 0 0 0 0 0 0 1.2039 -2.3787 1.5121 N 0 0 0 0 0 0 1.1289 -3.7264 1.9646 C 0 0 0 0 0 0 0.9953 -4.8407 1.1033 C 0 0 0 0 0 0 0.9109 -6.1445 1.6285 C 0 0 0 0 0 0 0.9498 -6.3655 3.0273 C 0 0 0 0 0 0 1.0704 -5.2491 3.8837 C 0 0 0 0 0 0 1.1552 -3.9459 3.3571 C 0 0 0 0 0 0 1.1145 -5.4614 5.5975 Cl 0 0 0 0 0 0 0.8718 -7.6135 3.6096 O 0 0 0 0 0 0 0.7768 -8.7494 2.7630 C 0 0 0 0 0 0 0.5423 8.2477 2.6091 H 0 0 0 0 0 0 -0.4897 6.9625 3.2486 H 0 0 0 0 0 0 1.2158 7.0238 3.6927 H 0 0 0 0 0 0 2.9853 6.3239 2.0776 H 0 0 0 0 0 0 3.5432 4.9252 0.0879 H 0 0 0 0 0 0 -0.6191 4.7749 -0.9955 H 0 0 0 0 0 0 -1.1968 6.1729 0.9891 H 0 0 0 0 0 0 -0.2221 1.8523 -1.8991 H 0 0 0 0 0 0 0.0358 2.0531 -0.1797 H 0 0 0 0 0 0 -0.5224 -0.3049 -0.6636 H 0 0 0 0 0 0 0.7169 -0.3949 -1.8877 H 0 0 0 0 0 0 1.2300 0.0750 1.0898 H 0 0 0 0 0 0 3.6374 -0.1545 0.4228 H 0 0 0 0 0 0 3.1634 -0.3064 -1.2487 H 0 0 0 0 0 0 2.7566 2.1518 0.5302 H 0 0 0 0 0 0 3.8337 1.9987 -0.8408 H 0 0 0 0 0 0 1.0508 -1.6752 2.2161 H 0 0 0 0 0 0 0.9481 -4.7239 0.0307 H 0 0 0 0 0 0 0.8135 -6.9606 0.9297 H 0 0 0 0 0 0 1.2478 -3.1179 4.0436 H 0 0 0 0 0 0 -0.1320 -8.7230 2.1603 H 0 0 0 0 0 0 1.6448 -8.8326 2.1074 H 0 0 0 0 0 0 0.7394 -9.6507 3.3747 H 0 0 0 0 0 0 1 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00780479 > 4.19182 > 5.4777e-05 > 1 > ZINC00780479-168 $$$$ ZINC00780855 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.5104 -0.7935 1.1069 C 0 0 0 0 0 0 -2.2184 -0.2309 0.9635 O 0 0 0 0 0 0 -1.4544 -0.5970 -0.0821 C 0 0 0 0 0 0 -1.8185 -1.4073 -0.9363 O 0 0 0 0 0 0 -0.1241 0.0783 -0.0997 C 0 0 0 0 0 0 0.7878 -0.2173 -1.1368 C 0 0 0 0 0 0 2.0507 0.4037 -1.1843 C 0 0 0 0 0 0 2.4330 1.3369 -0.1917 C 0 0 0 0 0 0 1.5196 1.6321 0.8483 C 0 0 0 0 0 0 0.2564 1.0112 0.8935 C 0 0 0 0 0 0 3.7178 1.9708 -0.2392 N 0 0 0 0 0 0 4.8765 1.3290 -0.4609 C 0 0 0 0 0 0 5.0321 0.1213 -0.6423 O 0 0 0 0 0 0 6.0561 2.2903 -0.4624 C 0 0 0 0 0 0 5.4127 3.6505 -0.1693 C 0 0 2 0 0 0 5.7474 3.9886 0.8120 H 0 0 0 0 0 0 3.9262 3.2875 -0.0673 C 0 0 0 0 0 0 3.0671 4.1470 0.1314 O 0 0 0 0 0 0 5.7430 4.6584 -1.1834 N 0 0 0 0 0 0 5.6210 5.9973 -1.0825 C 0 0 0 0 0 0 5.2161 6.6363 0.1095 C 0 0 0 0 0 0 5.1008 8.0381 0.1616 C 0 0 0 0 0 0 5.3914 8.8304 -0.9703 C 0 0 0 0 0 0 5.7984 8.1859 -2.1596 C 0 0 0 0 0 0 5.9096 6.7837 -2.2150 C 0 0 0 0 0 0 5.2752 10.1773 -0.9111 N 0 0 0 0 0 0 6.0732 11.1165 -1.7009 C 0 0 0 0 0 0 5.1776 11.9348 -2.6500 C 0 0 0 0 0 0 4.1803 12.6158 -1.8938 O 0 0 0 0 0 0 3.3479 11.7061 -1.1790 C 0 0 0 0 0 0 4.1931 10.8633 -0.2021 C 0 0 0 0 0 0 -4.1352 -0.5560 0.2448 H 0 0 0 0 0 0 -3.4527 -1.8782 1.2067 H 0 0 0 0 0 0 -3.9931 -0.3940 1.9985 H 0 0 0 0 0 0 0.5206 -0.9284 -1.9061 H 0 0 0 0 0 0 2.7225 0.1507 -1.9924 H 0 0 0 0 0 0 1.7761 2.3425 1.6215 H 0 0 0 0 0 0 -0.4156 1.2643 1.7007 H 0 0 0 0 0 0 6.7711 2.0034 0.3090 H 0 0 0 0 0 0 6.5570 2.2493 -1.4296 H 0 0 0 0 0 0 5.7789 4.3196 -2.1336 H 0 0 0 0 0 0 4.9749 6.0720 0.9965 H 0 0 0 0 0 0 4.7991 8.4974 1.0904 H 0 0 0 0 0 0 6.0096 8.7549 -3.0514 H 0 0 0 0 0 0 6.2199 6.3239 -3.1413 H 0 0 0 0 0 0 6.5852 11.7939 -1.0161 H 0 0 0 0 0 0 6.8604 10.6106 -2.2595 H 0 0 0 0 0 0 4.7113 11.2906 -3.3972 H 0 0 0 0 0 0 5.7749 12.6695 -3.1901 H 0 0 0 0 0 0 2.8131 11.0619 -1.8790 H 0 0 0 0 0 0 2.5943 12.2717 -0.6307 H 0 0 0 0 0 0 3.5380 10.1572 0.3082 H 0 0 0 0 0 0 4.6232 11.5057 0.5674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00780855 > 15_R_19_17_14_16 > 55.1915 > 8.53665e-05 > 1 > 15_R_19_17_14_16 > 15_R_19_17_14_16 > ZINC00780855-169 $$$$ ZINC00780855 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.3126 -0.4588 3.3023 C 0 0 0 0 0 0 -1.1848 0.0436 2.6061 O 0 0 0 0 0 0 -0.9511 -0.3726 1.3486 C 0 0 0 0 0 0 -1.6738 -1.1709 0.7509 O 0 0 0 0 0 0 0.2737 0.2351 0.7489 C 0 0 0 0 0 0 0.6587 -0.1363 -0.5579 C 0 0 0 0 0 0 1.8081 0.4148 -1.1549 C 0 0 0 0 0 0 2.6023 1.3550 -0.4560 C 0 0 0 0 0 0 2.2175 1.7265 0.8549 C 0 0 0 0 0 0 1.0671 1.1732 1.4497 C 0 0 0 0 0 0 3.7674 1.9237 -1.0639 N 0 0 0 0 0 0 4.6933 1.2315 -1.7498 C 0 0 0 0 0 0 4.7161 0.0241 -1.9625 O 0 0 0 0 0 0 5.7754 2.1543 -2.3015 C 0 0 0 0 0 0 5.3836 3.5336 -1.7522 C 0 0 2 0 0 0 6.1165 3.8640 -1.0138 H 0 0 0 0 0 0 4.0696 3.2299 -1.0403 C 0 0 0 0 0 0 3.3733 4.1559 -0.6314 O 0 0 0 0 0 0 4.9842 5.9866 -2.2817 C 0 0 0 0 0 0 3.7393 6.6260 -2.4308 C 0 0 0 0 0 0 3.5849 7.9468 -1.9684 C 0 0 0 0 0 0 4.6658 8.6323 -1.3658 C 0 0 0 0 0 0 5.9110 7.9738 -1.2366 C 0 0 0 0 0 0 6.0767 6.6530 -1.6953 C 0 0 0 0 0 0 4.5141 9.8974 -0.9249 N 0 0 0 0 0 0 5.1171 10.4154 0.3091 C 0 0 0 0 0 0 5.7471 11.8037 0.0898 C 0 0 0 0 0 0 4.7626 12.6941 -0.4203 O 0 0 0 0 0 0 4.2560 12.2552 -1.6747 C 0 0 0 0 0 0 3.5928 10.8713 -1.5220 C 0 0 0 0 0 0 -3.2363 -0.2060 2.7801 H 0 0 0 0 0 0 -2.2559 -1.5435 3.4027 H 0 0 0 0 0 0 -2.3566 -0.0261 4.3016 H 0 0 0 0 0 0 0.0697 -0.8568 -1.1095 H 0 0 0 0 0 0 2.0681 0.0958 -2.1545 H 0 0 0 0 0 0 2.7963 2.4385 1.4256 H 0 0 0 0 0 0 0.8017 1.4776 2.4523 H 0 0 0 0 0 0 6.7508 1.8272 -1.9375 H 0 0 0 0 0 0 5.7765 2.0991 -3.3906 H 0 0 0 0 0 0 2.8933 6.1186 -2.8710 H 0 0 0 0 0 0 2.6178 8.4210 -2.0604 H 0 0 0 0 0 0 6.7580 8.4860 -0.8027 H 0 0 0 0 0 0 7.0397 6.1751 -1.5924 H 0 0 0 0 0 0 4.3340 10.4976 1.0647 H 0 0 0 0 0 0 5.8594 9.7358 0.7258 H 0 0 0 0 0 0 6.5961 11.7453 -0.5931 H 0 0 0 0 0 0 6.1243 12.1986 1.0335 H 0 0 0 0 0 0 5.0607 12.2205 -2.4110 H 0 0 0 0 0 0 3.5284 12.9823 -2.0360 H 0 0 0 0 0 0 3.2514 10.5426 -2.5039 H 0 0 0 0 0 0 2.7071 10.9573 -0.8904 H 0 0 0 0 0 0 5.1656 4.5768 -2.7976 N 0 3 0 0 0 0 4.3346 4.3156 -3.3103 H 0 0 0 0 0 0 5.9438 4.5599 -3.4403 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 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 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 52 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 52 54 1 0 0 0 M CHG 1 52 1 M END > ZINC00780855 > 15_R_52_17_14_16 > 44.045 > 0.000118712 > 1 > 15_R_52_17_14_16 > 15_R_52_17_14_16 > ZINC00780855-170 $$$$ ZINC00780855 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.4302 -0.4896 1.4171 C 0 0 0 0 0 0 -2.1276 0.0287 1.2109 O 0 0 0 0 0 0 -1.4216 -0.3773 0.1398 C 0 0 0 0 0 0 -1.8517 -1.1773 -0.6927 O 0 0 0 0 0 0 -0.0663 0.2425 0.0628 C 0 0 0 0 0 0 0.8010 -0.1230 -0.9903 C 0 0 0 0 0 0 2.0876 0.4394 -1.0921 C 0 0 0 0 0 0 2.5372 1.3848 -0.1403 C 0 0 0 0 0 0 1.6688 1.7518 0.9150 C 0 0 0 0 0 0 0.3824 1.1872 1.0156 C 0 0 0 0 0 0 3.8452 1.9589 -0.2436 N 0 0 0 0 0 0 4.9713 1.2589 -0.4566 C 0 0 0 0 0 0 5.0727 0.0403 -0.5887 O 0 0 0 0 0 0 6.1887 2.1705 -0.5287 C 0 0 0 0 0 0 5.6066 3.5714 -0.3014 C 0 0 2 0 0 0 5.9791 3.9530 0.6498 H 0 0 0 0 0 0 4.1094 3.2718 -0.1461 C 0 0 0 0 0 0 3.2908 4.1799 0.0126 O 0 0 0 0 0 0 5.9437 4.5069 -1.3834 N 0 0 0 0 0 0 5.7089 5.8330 -1.4114 C 0 0 0 0 0 0 5.3664 6.5622 -0.2488 C 0 0 0 0 0 0 5.0899 7.9400 -0.3241 C 0 0 0 0 0 0 5.1617 8.5925 -1.5715 C 0 0 0 0 0 0 5.5199 7.8854 -2.7359 C 0 0 0 0 0 0 5.7939 6.5062 -2.6489 C 0 0 0 0 0 0 5.7888 10.9356 -0.9394 C 0 0 0 0 0 0 5.4438 12.4195 -1.1537 C 0 0 0 0 0 0 4.0936 12.6368 -0.7655 O 0 0 0 0 0 0 3.1588 11.8910 -1.5344 C 0 0 0 0 0 0 3.4355 10.3915 -1.3320 C 0 0 0 0 0 0 -4.0839 -0.2427 0.5795 H 0 0 0 0 0 0 -3.4033 -1.5744 1.5291 H 0 0 0 0 0 0 -3.8611 -0.0641 2.3232 H 0 0 0 0 0 0 0.4817 -0.8471 -1.7273 H 0 0 0 0 0 0 2.7251 0.1294 -1.9081 H 0 0 0 0 0 0 1.9792 2.4703 1.6601 H 0 0 0 0 0 0 -0.2543 1.4891 1.8347 H 0 0 0 0 0 0 6.9030 1.8946 0.2477 H 0 0 0 0 0 0 6.6724 2.0536 -1.4985 H 0 0 0 0 0 0 6.0393 4.0747 -2.2920 H 0 0 0 0 0 0 5.2880 6.0746 0.7117 H 0 0 0 0 0 0 4.8143 8.4695 0.5764 H 0 0 0 0 0 0 5.5813 8.3720 -3.6985 H 0 0 0 0 0 0 6.0592 5.9660 -3.5471 H 0 0 0 0 0 0 5.7539 10.7047 0.1269 H 0 0 0 0 0 0 6.8095 10.7365 -1.2706 H 0 0 0 0 0 0 5.5920 12.7163 -2.1936 H 0 0 0 0 0 0 6.0943 13.0507 -0.5469 H 0 0 0 0 0 0 3.2258 12.1693 -2.5877 H 0 0 0 0 0 0 2.1489 12.1373 -1.2038 H 0 0 0 0 0 0 2.7559 9.7985 -1.9467 H 0 0 0 0 0 0 3.2339 10.1223 -0.2936 H 0 0 0 0 0 0 4.8413 10.0655 -1.6787 N 0 3 0 0 0 0 4.9408 10.3295 -2.6490 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 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 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 19 1 0 0 0 17 18 2 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 53 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00780855 > 15_R_19_17_14_16 > 65.7639 > 7.29377e-05 > 1 > 15_R_19_17_14_16 > 15_R_19_17_14_16 > ZINC00780855-171 $$$$ ZINC00780855 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.5508 0.4403 0.7047 C 0 0 0 0 0 0 -2.1865 0.8221 0.6455 O 0 0 0 0 0 0 -1.3895 0.2621 -0.2819 C 0 0 0 0 0 0 -1.7826 -0.5553 -1.1143 O 0 0 0 0 0 0 0.0235 0.7390 -0.2049 C 0 0 0 0 0 0 0.9871 0.1779 -1.0715 C 0 0 0 0 0 0 2.3304 0.5952 -1.0230 C 0 0 0 0 0 0 2.7397 1.5915 -0.1058 C 0 0 0 0 0 0 1.7758 2.1553 0.7638 C 0 0 0 0 0 0 0.4331 1.7324 0.7152 C 0 0 0 0 0 0 4.1018 2.0233 -0.0619 N 0 0 0 0 0 0 5.1660 1.2038 -0.0181 C 0 0 0 0 0 0 5.1618 -0.0210 -0.0172 O 0 0 0 0 0 0 6.4702 1.9964 -0.0170 C 0 0 0 0 0 0 6.0037 3.4606 -0.0403 C 0 0 2 0 0 0 6.2797 3.9567 0.8920 H 0 0 0 0 0 0 4.4838 3.3067 -0.0839 C 0 0 0 0 0 0 3.7741 4.3022 -0.2316 O 0 0 0 0 0 0 5.9887 5.6641 -1.3383 C 0 0 0 0 0 0 6.3164 6.6186 -0.3498 C 0 0 0 0 0 0 5.7908 7.9277 -0.4375 C 0 0 0 0 0 0 4.9439 8.2774 -1.5159 C 0 0 0 0 0 0 4.6388 7.3298 -2.5179 C 0 0 0 0 0 0 5.1662 6.0215 -2.4305 C 0 0 0 0 0 0 5.3444 10.7530 -1.7691 C 0 0 0 0 0 0 4.6616 12.1285 -1.8983 C 0 0 0 0 0 0 3.8373 12.3268 -0.7592 O 0 0 0 0 0 0 2.7834 11.3806 -0.6551 C 0 0 0 0 0 0 3.4051 9.9812 -0.4852 C 0 0 0 0 0 0 -4.0608 0.6704 -0.2318 H 0 0 0 0 0 0 -3.6471 -0.6290 0.8984 H 0 0 0 0 0 0 -4.0542 0.9780 1.5080 H 0 0 0 0 0 0 0.6966 -0.5914 -1.7749 H 0 0 0 0 0 0 3.0370 0.1272 -1.6943 H 0 0 0 0 0 0 2.0500 2.9108 1.4857 H 0 0 0 0 0 0 -0.2795 2.1750 1.3970 H 0 0 0 0 0 0 7.0341 1.7577 0.8866 H 0 0 0 0 0 0 7.0701 1.7093 -0.8814 H 0 0 0 0 0 0 6.9477 6.3559 0.4880 H 0 0 0 0 0 0 6.0319 8.6466 0.3348 H 0 0 0 0 0 0 3.9905 7.5810 -3.3473 H 0 0 0 0 0 0 4.9042 5.2956 -3.1882 H 0 0 0 0 0 0 6.0235 10.7702 -0.9148 H 0 0 0 0 0 0 5.9545 10.5590 -2.6530 H 0 0 0 0 0 0 4.0718 12.1998 -2.8140 H 0 0 0 0 0 0 5.4097 12.9215 -1.9389 H 0 0 0 0 0 0 2.1374 11.4292 -1.5337 H 0 0 0 0 0 0 2.1654 11.6290 0.2088 H 0 0 0 0 0 0 2.6155 9.2288 -0.4417 H 0 0 0 0 0 0 3.9331 9.9383 0.4692 H 0 0 0 0 0 0 6.4952 4.2388 -1.2210 N 0 3 0 0 0 0 6.2152 3.7256 -2.0457 H 0 0 0 0 0 0 7.5058 4.2363 -1.1976 H 0 0 0 0 0 0 4.3380 9.6728 -1.6002 N 0 3 0 0 0 0 3.7634 9.7262 -2.4321 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 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 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 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 51 1 0 0 0 17 18 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 51 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 54 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 25 43 1 0 0 0 25 44 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 54 1 0 0 0 51 52 1 0 0 0 51 53 1 0 0 0 54 55 1 0 0 0 M CHG 2 51 1 54 1 M END > ZINC00780855 > 15_R_51_17_14_16 > 113.079 > 6.14234e-05 > 1 > 15_R_51_17_14_16 > 15_R_51_17_14_16 > ZINC00780855-172 $$$$ ZINC00780941 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.8695 -1.4502 5.9087 C 0 0 0 0 0 0 4.1193 -2.4223 5.0215 C 0 0 0 0 0 0 4.0116 -3.7800 5.3931 C 0 0 0 0 0 0 3.3180 -4.6892 4.5700 C 0 0 0 0 0 0 2.7335 -4.2351 3.3717 C 0 0 0 0 0 0 2.8391 -2.8835 2.9969 C 0 0 0 0 0 0 3.5328 -1.9741 3.8187 C 0 0 0 0 0 0 2.2136 -2.4937 1.7335 C 0 0 0 0 0 0 1.5764 -3.3807 0.9347 C 0 0 0 0 0 0 1.4319 -4.7865 1.3618 C 0 0 0 0 0 0 2.0267 -5.1199 2.5238 N 0 0 0 0 0 0 0.8102 -5.6459 0.7462 O 0 0 0 0 0 0 0.9148 -2.9406 -0.3692 C 0 0 0 0 0 0 1.4668 -3.3798 -1.6770 N 0 0 2 0 0 0 2.9145 -3.2110 -1.9615 C 0 0 0 0 0 0 3.7742 -4.3293 -1.3404 C 0 0 0 0 0 0 5.2416 -4.1873 -1.7762 C 0 0 0 0 0 0 5.7940 -2.7937 -1.4271 C 0 0 0 0 0 0 4.9269 -1.6762 -2.0342 C 0 0 0 0 0 0 3.4579 -1.8119 -1.6013 C 0 0 0 0 0 0 0.3796 -3.3950 -3.0353 S 0 0 0 0 0 0 1.0100 -4.1787 -4.1085 O 0 0 0 0 0 0 -0.9618 -3.7413 -2.5427 O 0 0 0 0 0 0 0.3629 -1.6725 -3.5285 C 0 0 0 0 0 0 -0.5221 -0.7767 -2.8971 C 0 0 0 0 0 0 -0.5236 0.5825 -3.2709 C 0 0 0 0 0 0 0.3571 1.0375 -4.2737 C 0 0 0 0 0 0 1.2376 0.1364 -4.9072 C 0 0 0 0 0 0 1.2400 -1.2233 -4.5357 C 0 0 0 0 0 0 5.9220 -1.4180 5.6262 H 0 0 0 0 0 0 4.4588 -0.4440 5.8202 H 0 0 0 0 0 0 4.8040 -1.7476 6.9558 H 0 0 0 0 0 0 4.4611 -4.1302 6.3113 H 0 0 0 0 0 0 3.2408 -5.7257 4.8644 H 0 0 0 0 0 0 3.6166 -0.9372 3.5271 H 0 0 0 0 0 0 2.2839 -1.4552 1.4500 H 0 0 0 0 0 0 1.9317 -6.0817 2.8055 H 0 0 0 0 0 0 -0.1175 -3.2856 -0.2984 H 0 0 0 0 0 0 0.8418 -1.8536 -0.3827 H 0 0 0 0 0 0 3.0421 -3.3164 -3.0395 H 0 0 0 0 0 0 3.7378 -4.2989 -0.2543 H 0 0 0 0 0 0 3.3881 -5.3054 -1.6388 H 0 0 0 0 0 0 5.3214 -4.3571 -2.8509 H 0 0 0 0 0 0 5.8456 -4.9592 -1.2981 H 0 0 0 0 0 0 6.8212 -2.7023 -1.7824 H 0 0 0 0 0 0 5.8328 -2.6786 -0.3428 H 0 0 0 0 0 0 4.9921 -1.7132 -3.1226 H 0 0 0 0 0 0 5.3139 -0.7012 -1.7362 H 0 0 0 0 0 0 2.8620 -1.0346 -2.0796 H 0 0 0 0 0 0 3.3987 -1.6347 -0.5311 H 0 0 0 0 0 0 -1.1942 -1.1424 -2.1342 H 0 0 0 0 0 0 -1.2027 1.2735 -2.7921 H 0 0 0 0 0 0 0.3532 2.0794 -4.5623 H 0 0 0 0 0 0 1.9076 0.4860 -5.6796 H 0 0 0 0 0 0 1.9082 -1.9255 -5.0134 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 11 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 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00780941 > 14.4066 > 9.48783e-05 > 1 > 14_R_21_15_13 > 14_R_21_15_13 > ZINC00780941-173 $$$$ ZINC00780941 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.1793 -2.2576 6.0700 C 0 0 0 0 0 0 4.1919 -2.9191 5.1312 C 0 0 0 0 0 0 3.6418 -4.1749 5.4547 C 0 0 0 0 0 0 2.7266 -4.7875 4.5780 C 0 0 0 0 0 0 2.3445 -4.1712 3.3713 C 0 0 0 0 0 0 2.9074 -2.9082 3.0565 C 0 0 0 0 0 0 3.8244 -2.2850 3.9281 C 0 0 0 0 0 0 2.5330 -2.2848 1.8528 C 0 0 0 0 0 0 1.6253 -2.9370 0.9954 C 0 0 0 0 0 0 1.1133 -4.1916 1.3985 C 0 0 0 0 0 0 1.4658 -4.7818 2.5540 N 0 0 0 0 0 0 0.2196 -4.8622 0.6208 O 0 0 0 0 0 0 1.2058 -2.2798 -0.3112 C 0 0 0 0 0 0 1.7296 -2.9538 -1.5198 N 0 0 2 0 0 0 3.1651 -2.8284 -1.8743 C 0 0 0 0 0 0 4.0015 -3.9219 -1.1820 C 0 0 0 0 0 0 5.4720 -3.8522 -1.6251 C 0 0 0 0 0 0 6.0644 -2.4522 -1.3894 C 0 0 0 0 0 0 5.2236 -1.3645 -2.0802 C 0 0 0 0 0 0 3.7572 -1.4243 -1.6233 C 0 0 0 0 0 0 0.6028 -3.4628 -2.7317 S 0 0 0 0 0 0 1.3189 -4.3266 -3.6809 O 0 0 0 0 0 0 -0.5753 -3.9606 -2.0060 O 0 0 0 0 0 0 0.1933 -1.9206 -3.5449 C 0 0 0 0 0 0 -0.9719 -1.2201 -3.1752 C 0 0 0 0 0 0 -1.2788 0.0026 -3.8062 C 0 0 0 0 0 0 -0.4218 0.5163 -4.8012 C 0 0 0 0 0 0 0.7412 -0.1906 -5.1702 C 0 0 0 0 0 0 1.0502 -1.4135 -4.5411 C 0 0 0 0 0 0 6.1978 -2.5463 5.8092 H 0 0 0 0 0 0 5.1042 -1.1712 6.0138 H 0 0 0 0 0 0 4.9931 -2.5526 7.1032 H 0 0 0 0 0 0 3.9174 -4.6740 6.3728 H 0 0 0 0 0 0 2.3008 -5.7488 4.8200 H 0 0 0 0 0 0 4.2470 -1.3239 3.6755 H 0 0 0 0 0 0 2.9413 -1.3212 1.5927 H 0 0 0 0 0 0 0.1345 -4.5317 -0.2659 H 0 0 0 0 0 0 0.1153 -2.2809 -0.3309 H 0 0 0 0 0 0 1.4675 -1.2227 -0.3207 H 0 0 0 0 0 0 3.2552 -3.0077 -2.9462 H 0 0 0 0 0 0 3.9511 -3.8199 -0.0989 H 0 0 0 0 0 0 3.5933 -4.9064 -1.4161 H 0 0 0 0 0 0 5.5456 -4.1091 -2.6829 H 0 0 0 0 0 0 6.0555 -4.6004 -1.0872 H 0 0 0 0 0 0 7.0915 -2.4179 -1.7552 H 0 0 0 0 0 0 6.1137 -2.2534 -0.3177 H 0 0 0 0 0 0 5.2771 -1.4921 -3.1624 H 0 0 0 0 0 0 5.6408 -0.3800 -1.8656 H 0 0 0 0 0 0 3.1758 -0.6682 -2.1522 H 0 0 0 0 0 0 3.7237 -1.1711 -0.5655 H 0 0 0 0 0 0 -1.6238 -1.6253 -2.4146 H 0 0 0 0 0 0 -2.1728 0.5437 -3.5301 H 0 0 0 0 0 0 -0.6602 1.4524 -5.2868 H 0 0 0 0 0 0 1.3930 0.2024 -5.9376 H 0 0 0 0 0 0 1.9351 -1.9689 -4.8166 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 11 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 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 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 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00780941 > -26.6754 > 8.21465e-05 > 1 > 14_R_21_15_13 > 14_R_21_15_13 > ZINC00780941-174 $$$$ ZINC00781043 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.5388 8.1827 -0.5331 C 0 0 0 0 0 0 -4.1396 7.5989 -0.4330 C 0 0 0 0 0 0 -3.8146 6.4895 -1.2433 C 0 0 0 0 0 0 -2.5428 5.8912 -1.1622 C 0 0 0 0 0 0 -1.5641 6.3923 -0.2784 C 0 0 0 0 0 0 -1.8819 7.5130 0.5144 C 0 0 0 0 0 0 -3.1534 8.1160 0.4495 C 0 0 0 0 0 0 -3.4484 9.4935 1.5795 S 0 0 0 0 0 0 -2.1557 10.0273 2.0325 O 0 0 0 0 0 0 -4.4670 10.3903 1.0167 O 0 0 0 0 0 0 -4.1727 8.7086 2.9256 N 0 0 2 0 0 0 -3.3885 7.7778 3.7412 C 0 0 0 0 0 0 -3.7790 6.3192 3.4304 C 0 0 0 0 0 0 -2.9863 5.3407 4.3105 C 0 0 0 0 0 0 -3.1745 5.6557 5.8040 C 0 0 0 0 0 0 -2.8027 7.1149 6.1170 C 0 0 0 0 0 0 -3.5882 8.0972 5.2327 C 0 0 0 0 0 0 -0.2485 5.7428 -0.1489 C 0 0 0 0 0 0 0.7099 5.6689 -1.1916 C 0 0 0 0 0 0 0.5129 6.2446 -2.4711 C 0 0 0 0 0 0 1.5124 6.1310 -3.4591 C 0 0 0 0 0 0 2.7114 5.4459 -3.1789 C 0 0 0 0 0 0 2.9168 4.8757 -1.9069 C 0 0 0 0 0 0 1.9196 4.9889 -0.9119 C 0 0 0 0 0 0 2.0851 4.4420 0.3805 C 0 0 0 0 0 0 1.1239 4.5577 1.3334 N 0 0 0 0 0 0 -0.0202 5.1973 1.0707 N 0 0 0 0 0 0 3.2510 3.7708 0.6945 O 0 0 0 0 0 0 3.3896 3.2469 2.0111 C 0 0 0 0 0 0 -5.9874 8.2973 0.4535 H 0 0 0 0 0 0 -5.5091 9.1600 -1.0166 H 0 0 0 0 0 0 -6.1981 7.5429 -1.1200 H 0 0 0 0 0 0 -4.5469 6.0776 -1.9233 H 0 0 0 0 0 0 -2.3187 5.0267 -1.7715 H 0 0 0 0 0 0 -1.1465 7.8970 1.2073 H 0 0 0 0 0 0 -5.1176 8.4002 2.7122 H 0 0 0 0 0 0 -2.3301 7.9149 3.5100 H 0 0 0 0 0 0 -4.8464 6.1715 3.5998 H 0 0 0 0 0 0 -3.5957 6.0831 2.3821 H 0 0 0 0 0 0 -1.9270 5.3955 4.0525 H 0 0 0 0 0 0 -3.2977 4.3165 4.1027 H 0 0 0 0 0 0 -2.5654 4.9798 6.4056 H 0 0 0 0 0 0 -4.2111 5.4722 6.0900 H 0 0 0 0 0 0 -1.7330 7.2608 5.9593 H 0 0 0 0 0 0 -2.9900 7.3308 7.1694 H 0 0 0 0 0 0 -3.2641 9.1182 5.4407 H 0 0 0 0 0 0 -4.6476 8.0511 5.4886 H 0 0 0 0 0 0 -0.3958 6.7827 -2.6969 H 0 0 0 0 0 0 1.3630 6.5730 -4.4347 H 0 0 0 0 0 0 3.4751 5.3631 -3.9400 H 0 0 0 0 0 0 3.8364 4.3542 -1.6830 H 0 0 0 0 0 0 3.3474 4.0377 2.7617 H 0 0 0 0 0 0 2.6183 2.5067 2.2294 H 0 0 0 0 0 0 4.3568 2.7539 2.1045 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 18 1 0 0 0 6 7 1 0 0 0 6 35 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 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00781043 > 43.0254 > 8.40843e-05 > 1 > 11_S_8_12_36 > 11_S_8_12_36 > ZINC00781043-175 $$$$ ZINC00781044 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.6947 4.6993 -3.6282 C 0 0 0 0 0 0 -3.0954 5.1910 -3.9537 C 0 0 0 0 0 0 -3.4508 5.3831 -5.3060 C 0 0 0 0 0 0 -4.7333 5.8531 -5.6475 C 0 0 0 0 0 0 -5.6896 6.1363 -4.6492 C 0 0 0 0 0 0 -5.3349 5.9392 -3.2988 C 0 0 0 0 0 0 -4.0547 5.4682 -2.9449 C 0 0 0 0 0 0 -3.6963 5.2807 -1.1861 S 0 0 0 0 0 0 -2.9072 4.0610 -0.9670 O 0 0 0 0 0 0 -4.9295 5.5166 -0.4217 O 0 0 0 0 0 0 -2.6607 6.6046 -0.8762 N 0 0 1 0 0 0 -3.2321 7.9461 -0.9128 C 0 0 0 0 0 0 -2.2038 8.9242 -0.3409 C 0 0 1 0 0 0 -1.3146 8.9577 -0.9742 H 0 0 0 0 0 0 -2.7300 10.3382 -0.1023 C 0 0 0 0 0 0 -1.9234 10.8300 1.0936 C 0 0 0 0 0 0 -1.1546 9.5947 1.5693 C 0 0 0 0 0 0 -1.8242 8.5018 0.9594 O 0 0 0 0 0 0 -7.0250 6.6512 -4.9996 C 0 0 0 0 0 0 -7.9851 5.9244 -5.7495 C 0 0 0 0 0 0 -7.7696 4.6045 -6.2176 C 0 0 0 0 0 0 -8.7715 3.9439 -6.9579 C 0 0 0 0 0 0 -9.9916 4.5918 -7.2348 C 0 0 0 0 0 0 -10.2158 5.9020 -6.7675 C 0 0 0 0 0 0 -9.2160 6.5678 -6.0227 C 0 0 0 0 0 0 -9.4001 7.8775 -5.5253 C 0 0 0 0 0 0 -8.4370 8.5100 -4.8060 N 0 0 0 0 0 0 -7.2726 7.9052 -4.5490 N 0 0 0 0 0 0 -10.5870 8.5408 -5.7695 O 0 0 0 0 0 0 -10.7426 9.8538 -5.2415 C 0 0 0 0 0 0 -1.7267 3.6703 -3.2686 H 0 0 0 0 0 0 -1.0482 4.7259 -4.5054 H 0 0 0 0 0 0 -1.2300 5.3181 -2.8605 H 0 0 0 0 0 0 -2.7367 5.1795 -6.0912 H 0 0 0 0 0 0 -4.9852 6.0097 -6.6871 H 0 0 0 0 0 0 -6.0542 6.1648 -2.5246 H 0 0 0 0 0 0 -2.1996 6.4667 0.0240 H 0 0 0 0 0 0 -4.1428 7.9657 -0.3118 H 0 0 0 0 0 0 -3.5060 8.2093 -1.9351 H 0 0 0 0 0 0 -3.7887 10.3137 0.1596 H 0 0 0 0 0 0 -2.6181 10.9736 -0.9813 H 0 0 0 0 0 0 -1.2411 11.6378 0.8269 H 0 0 0 0 0 0 -2.5895 11.1988 1.8745 H 0 0 0 0 0 0 -0.1219 9.6246 1.2180 H 0 0 0 0 0 0 -1.1414 9.4986 2.6554 H 0 0 0 0 0 0 -6.8443 4.0903 -6.0037 H 0 0 0 0 0 0 -8.6072 2.9356 -7.3126 H 0 0 0 0 0 0 -10.7569 4.0799 -7.8019 H 0 0 0 0 0 0 -11.1515 6.4029 -6.9708 H 0 0 0 0 0 0 -11.7248 10.2394 -5.5135 H 0 0 0 0 0 0 -10.6762 9.8564 -4.1524 H 0 0 0 0 0 0 -9.9949 10.5379 -5.6458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 36 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 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00781044 > 13_R_18_12_15_14 > 40.714 > 8.96902e-05 > 1 > 11_R_8_12_37 > 13_R_18_12_15_14 > 11_R_8_12_37 > 13_R_18_12_15_14 > ZINC00781044-176 $$$$ ZINC00782116 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.9465 7.6440 -4.9009 C 0 0 0 0 0 0 -2.9591 6.5011 -4.7735 C 0 0 0 0 0 0 -2.2786 5.1488 -4.6881 C 0 0 0 0 0 0 -2.0179 4.4111 -5.8633 C 0 0 0 0 0 0 -1.3799 3.1569 -5.7888 C 0 0 0 0 0 0 -1.0014 2.6435 -4.5329 C 0 0 0 0 0 0 -1.2553 3.3770 -3.3598 C 0 0 0 0 0 0 -1.8940 4.6296 -3.4334 C 0 0 0 0 0 0 -0.8259 2.7800 -2.0958 C 0 0 0 0 0 0 -0.2120 1.5732 -2.0337 C 0 0 0 0 0 0 0.0184 0.8019 -3.2681 C 0 0 0 0 0 0 0.5050 -0.3259 -3.2972 O 0 0 0 0 0 0 -0.3643 1.3848 -4.4212 N 0 0 0 0 0 0 -0.1905 0.8629 -5.2643 H 0 0 0 0 0 0 0.2440 0.9290 -0.7184 C 0 0 1 0 0 0 -0.0973 -0.0998 -0.7868 H 0 0 0 0 0 0 1.7493 0.8904 -0.6166 C 0 0 0 0 0 0 2.5305 1.9167 -0.9440 N 0 0 0 0 0 0 3.8042 1.4600 -0.7056 N 0 0 0 0 0 0 3.7877 0.2421 -0.2562 N 0 0 0 0 0 0 2.4852 -0.1485 -0.1636 N 0 0 0 0 0 0 2.1453 -1.5064 0.3219 C 0 0 0 0 0 0 1.6364 -2.3744 -0.8465 C 0 0 0 0 0 0 3.3872 -2.2188 0.9175 C 0 0 0 0 0 0 1.0912 -1.4430 1.4487 C 0 0 0 0 0 0 -0.4173 1.4805 0.4766 N 0 0 0 0 0 0 0.2476 2.4493 1.3557 C 0 0 0 0 0 0 -0.8159 2.9014 2.3776 C 0 0 0 0 0 0 -2.0161 2.1206 1.9275 C 0 0 0 0 0 0 -1.7045 1.3300 0.8278 C 0 0 0 0 0 0 -2.6825 0.5177 0.2236 C 0 0 0 0 0 0 -3.9870 0.5221 0.7657 C 0 0 0 0 0 0 -4.2980 1.3266 1.8881 C 0 0 0 0 0 0 -3.3076 2.1394 2.4821 C 0 0 0 0 0 0 -2.4514 8.6083 -4.9608 H 0 0 0 0 0 0 -1.2749 7.6718 -4.0423 H 0 0 0 0 0 0 -1.3363 7.5305 -5.7975 H 0 0 0 0 0 0 -3.6400 6.5101 -5.6257 H 0 0 0 0 0 0 -3.5781 6.6494 -3.8876 H 0 0 0 0 0 0 -2.3041 4.8071 -6.8270 H 0 0 0 0 0 0 -1.1857 2.6016 -6.6947 H 0 0 0 0 0 0 -2.0842 5.1924 -2.5310 H 0 0 0 0 0 0 -1.0048 3.3505 -1.1977 H 0 0 0 0 0 0 2.3553 -2.3864 -1.6672 H 0 0 0 0 0 0 1.4790 -3.4072 -0.5350 H 0 0 0 0 0 0 0.6911 -2.0230 -1.2539 H 0 0 0 0 0 0 3.8152 -1.6510 1.7450 H 0 0 0 0 0 0 3.1390 -3.2093 1.2995 H 0 0 0 0 0 0 4.1719 -2.3553 0.1717 H 0 0 0 0 0 0 0.1082 -1.1377 1.0979 H 0 0 0 0 0 0 0.9544 -2.4175 1.9183 H 0 0 0 0 0 0 1.3920 -0.7446 2.2308 H 0 0 0 0 0 0 1.0997 1.9908 1.8596 H 0 0 0 0 0 0 0.6182 3.2959 0.7753 H 0 0 0 0 0 0 -1.0057 3.9735 2.3231 H 0 0 0 0 0 0 -0.5413 2.6334 3.3981 H 0 0 0 0 0 0 -2.4518 -0.0949 -0.6347 H 0 0 0 0 0 0 -4.7535 -0.0933 0.3182 H 0 0 0 0 0 0 -5.3002 1.3206 2.2921 H 0 0 0 0 0 0 -3.5366 2.7590 3.3366 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 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 17 1 0 0 0 15 26 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC00782116 > 15_S_26_17_10_16 > 37.8355 > 7.68295e-05 > 1 > 15_S_26_17_10_16 > 15_S_26_17_10_16 > ZINC00782116-177 $$$$ ZINC00782116 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -1.9253 7.6156 -4.7183 C 0 0 0 0 0 0 -2.9664 6.4933 -4.6549 C 0 0 0 0 0 0 -2.3186 5.1241 -4.5856 C 0 0 0 0 0 0 -2.1203 4.3716 -5.7600 C 0 0 0 0 0 0 -1.5123 3.1034 -5.6891 C 0 0 0 0 0 0 -1.0899 2.5646 -4.4585 C 0 0 0 0 0 0 -1.2947 3.3317 -3.2841 C 0 0 0 0 0 0 -1.9025 4.6022 -3.3451 C 0 0 0 0 0 0 -0.8764 2.8021 -2.0495 C 0 0 0 0 0 0 -0.2811 1.5240 -2.0165 C 0 0 0 0 0 0 -0.1103 0.8507 -3.2429 C 0 0 0 0 0 0 0.4636 -0.3781 -3.2789 O 0 0 0 0 0 0 -0.5100 1.3450 -4.4249 N 0 0 0 0 0 0 0.5824 -0.6147 -4.1863 H 0 0 0 0 0 0 0.2238 0.9044 -0.7094 C 0 0 1 0 0 0 -0.0949 -0.1326 -0.7653 H 0 0 0 0 0 0 1.7329 0.9003 -0.6598 C 0 0 0 0 0 0 2.4831 1.9284 -1.0491 N 0 0 0 0 0 0 3.7729 1.5024 -0.8405 N 0 0 0 0 0 0 3.7951 0.3003 -0.3504 N 0 0 0 0 0 0 2.5040 -0.1086 -0.1965 N 0 0 0 0 0 0 2.2083 -1.4569 0.3422 C 0 0 0 0 0 0 1.6997 -2.3763 -0.7860 C 0 0 0 0 0 0 3.4796 -2.1162 0.9371 C 0 0 0 0 0 0 1.1740 -1.3857 1.4868 C 0 0 0 0 0 0 -0.4156 1.4448 0.5002 N 0 0 0 0 0 0 0.2808 2.3803 1.3912 C 0 0 0 0 0 0 -0.7652 2.8533 2.4216 C 0 0 0 0 0 0 -1.9974 2.1411 1.9458 C 0 0 0 0 0 0 -1.7130 1.3545 0.8357 C 0 0 0 0 0 0 -2.7241 0.6040 0.2067 C 0 0 0 0 0 0 -4.0331 0.6656 0.7342 C 0 0 0 0 0 0 -4.3160 1.4650 1.8675 C 0 0 0 0 0 0 -3.2927 2.2160 2.4867 C 0 0 0 0 0 0 -2.4064 8.5924 -4.7680 H 0 0 0 0 0 0 -1.2813 7.6052 -3.8384 H 0 0 0 0 0 0 -1.2890 7.5114 -5.5976 H 0 0 0 0 0 0 -3.6204 6.5432 -5.5266 H 0 0 0 0 0 0 -3.6091 6.6300 -3.7842 H 0 0 0 0 0 0 -2.4293 4.7648 -6.7180 H 0 0 0 0 0 0 -1.3582 2.5281 -6.5881 H 0 0 0 0 0 0 -2.0470 5.1777 -2.4425 H 0 0 0 0 0 0 -1.0084 3.3689 -1.1409 H 0 0 0 0 0 0 2.4072 -2.4049 -1.6160 H 0 0 0 0 0 0 1.5673 -3.3998 -0.4342 H 0 0 0 0 0 0 0.7412 -2.0568 -1.1893 H 0 0 0 0 0 0 3.9091 -1.5079 1.7346 H 0 0 0 0 0 0 3.2647 -3.0980 1.3597 H 0 0 0 0 0 0 4.2532 -2.2605 0.1813 H 0 0 0 0 0 0 0.1747 -1.1266 1.1450 H 0 0 0 0 0 0 1.0776 -2.3465 1.9932 H 0 0 0 0 0 0 1.4667 -0.6515 2.2384 H 0 0 0 0 0 0 1.1227 1.8934 1.8853 H 0 0 0 0 0 0 0.6715 3.2229 0.8181 H 0 0 0 0 0 0 -0.9038 3.9344 2.3985 H 0 0 0 0 0 0 -0.5092 2.5424 3.4346 H 0 0 0 0 0 0 -2.5136 -0.0013 -0.6623 H 0 0 0 0 0 0 -4.8246 0.0992 0.2659 H 0 0 0 0 0 0 -5.3222 1.5035 2.2598 H 0 0 0 0 0 0 -3.5004 2.8320 3.3492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 9 10 2 0 0 0 10 15 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 15 16 1 0 0 0 15 17 1 0 0 0 15 26 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC00782116 > 15_S_26_17_10_16 > -1.7717 > 8.83119e-05 > 1 > 15_S_26_17_10_16 > 15_S_26_17_10_16 > ZINC00782116-178 $$$$ ZINC00783716 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -15.7938 -2.8531 -0.9179 C 0 0 0 0 0 0 -14.5408 -3.1966 -0.1384 C 0 0 0 0 0 0 -14.5409 -4.2788 0.7600 C 0 0 0 0 0 0 -13.3756 -4.5899 1.4818 C 0 0 0 0 0 0 -12.1978 -3.8271 1.3189 C 0 0 0 0 0 0 -12.1899 -2.7323 0.4169 C 0 0 0 0 0 0 -13.3720 -2.4281 -0.3062 C 0 0 0 0 0 0 -11.0218 -2.0110 0.2869 O 0 0 0 0 0 0 -10.9942 -0.8999 -0.6083 C 0 0 0 0 0 0 -9.6062 -0.2567 -0.5790 C 0 0 0 0 0 0 -9.3721 0.7106 -1.3005 O 0 0 0 0 0 0 -8.7212 -0.8198 0.2566 N 0 0 0 0 0 0 -7.3827 -0.4584 0.5122 C 0 0 0 0 0 0 -6.7058 -1.2230 1.3760 N 0 0 0 0 0 0 -5.4118 -0.7308 1.5178 C 0 0 0 0 0 0 -4.3948 -1.2683 2.3386 C 0 0 0 0 0 0 -3.1130 -0.6770 2.3979 C 0 0 0 0 0 0 -2.8370 0.4700 1.6287 C 0 0 0 0 0 0 -3.8240 1.0267 0.7958 C 0 0 0 0 0 0 -5.0984 0.4292 0.7449 C 0 0 0 0 0 0 -6.5066 0.9121 -0.1952 S 0 0 0 0 0 0 -1.2043 1.2022 1.6610 S 0 0 0 0 0 0 -0.5665 0.8447 2.9345 O 0 0 0 0 0 0 -1.3336 2.6077 1.2544 O 0 0 0 0 0 0 -0.3144 0.3322 0.3369 C 0 0 0 0 0 0 -10.9534 -4.2012 2.1250 C 0 0 0 0 0 0 -11.1947 -4.0517 3.6352 C 0 0 0 0 0 0 -10.4533 -5.6100 1.7689 C 0 0 0 0 0 0 -16.3347 -2.0458 -0.4237 H 0 0 0 0 0 0 -15.5442 -2.5317 -1.9295 H 0 0 0 0 0 0 -16.4581 -3.7144 -0.9943 H 0 0 0 0 0 0 -15.4314 -4.8744 0.9011 H 0 0 0 0 0 0 -13.3903 -5.4236 2.1678 H 0 0 0 0 0 0 -13.4094 -1.6035 -1.0010 H 0 0 0 0 0 0 -11.7304 -0.1495 -0.3165 H 0 0 0 0 0 0 -11.2068 -1.2207 -1.6292 H 0 0 0 0 0 0 -9.0783 -1.6139 0.7668 H 0 0 0 0 0 0 -4.6158 -2.1427 2.9314 H 0 0 0 0 0 0 -2.3421 -1.0903 3.0341 H 0 0 0 0 0 0 -3.5991 1.9122 0.2176 H 0 0 0 0 0 0 -0.2865 -0.7294 0.5695 H 0 0 0 0 0 0 0.6964 0.7314 0.2902 H 0 0 0 0 0 0 -0.8281 0.5052 -0.6057 H 0 0 0 0 0 0 -10.1446 -3.5162 1.8740 H 0 0 0 0 0 0 -11.9715 -4.7281 3.9918 H 0 0 0 0 0 0 -10.2873 -4.2641 4.2009 H 0 0 0 0 0 0 -11.5032 -3.0346 3.8795 H 0 0 0 0 0 0 -9.5334 -5.8469 2.3039 H 0 0 0 0 0 0 -11.1864 -6.3771 2.0184 H 0 0 0 0 0 0 -10.2419 -5.6879 0.7019 H 0 0 0 0 0 0 1 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 26 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 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 40 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 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 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 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00783716 > -37.745 > 8.1804e-05 > 1 > ZINC00783716-179 $$$$ ZINC00783724 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -11.0305 -5.7515 2.8819 C 0 0 0 0 0 0 -10.8746 -4.4609 2.0425 C 0 0 0 0 0 0 -9.7302 -4.7348 1.0415 C 0 0 0 0 0 0 -10.4619 -3.3504 3.0340 C 0 0 0 0 0 0 -12.1752 -4.0667 1.2915 C 0 0 0 0 0 0 -13.3454 -4.8612 1.4157 C 0 0 0 0 0 0 -14.5362 -4.5273 0.7480 C 0 0 0 0 0 0 -14.5863 -3.3858 -0.0639 C 0 0 0 0 0 0 -13.4440 -2.5816 -0.2051 C 0 0 0 0 0 0 -12.2352 -2.9065 0.4630 C 0 0 0 0 0 0 -11.1029 -2.1317 0.3378 O 0 0 0 0 0 0 -11.1359 -0.9556 -0.4690 C 0 0 0 0 0 0 -9.7631 -0.2811 -0.4261 C 0 0 0 0 0 0 -9.5721 0.7493 -1.0683 O 0 0 0 0 0 0 -8.8418 -0.8925 0.3328 N 0 0 0 0 0 0 -7.5046 -0.5257 0.5833 C 0 0 0 0 0 0 -6.7903 -1.3470 1.3604 N 0 0 0 0 0 0 -5.5026 -0.8414 1.5105 C 0 0 0 0 0 0 -4.4534 -1.4253 2.2555 C 0 0 0 0 0 0 -3.1819 -0.8141 2.3324 C 0 0 0 0 0 0 -2.9490 0.3999 1.6577 C 0 0 0 0 0 0 -3.9688 1.0046 0.9014 C 0 0 0 0 0 0 -5.2326 0.3867 0.8321 C 0 0 0 0 0 0 -6.6751 0.9182 -0.0265 S 0 0 0 0 0 0 -1.3302 1.1614 1.7109 S 0 0 0 0 0 0 -0.6510 0.7098 2.9320 O 0 0 0 0 0 0 -1.4975 2.5934 1.4304 O 0 0 0 0 0 0 -0.4607 0.4273 0.2942 C 0 0 0 0 0 0 -11.2867 -6.6108 2.2608 H 0 0 0 0 0 0 -10.1035 -6.0046 3.3978 H 0 0 0 0 0 0 -11.7964 -5.6449 3.6512 H 0 0 0 0 0 0 -9.4539 -3.8626 0.4537 H 0 0 0 0 0 0 -8.8242 -5.0607 1.5535 H 0 0 0 0 0 0 -10.0077 -5.5208 0.3383 H 0 0 0 0 0 0 -11.2599 -3.1517 3.7504 H 0 0 0 0 0 0 -9.5766 -3.6350 3.6036 H 0 0 0 0 0 0 -10.2252 -2.4062 2.5494 H 0 0 0 0 0 0 -13.3681 -5.7498 2.0254 H 0 0 0 0 0 0 -15.4122 -5.1500 0.8605 H 0 0 0 0 0 0 -15.4999 -3.1260 -0.5787 H 0 0 0 0 0 0 -13.5282 -1.7135 -0.8399 H 0 0 0 0 0 0 -11.8818 -0.2512 -0.0979 H 0 0 0 0 0 0 -11.3703 -1.2028 -1.5054 H 0 0 0 0 0 0 -9.1687 -1.7352 0.7824 H 0 0 0 0 0 0 -4.6414 -2.3516 2.7766 H 0 0 0 0 0 0 -2.3861 -1.2637 2.9107 H 0 0 0 0 0 0 -3.7767 1.9408 0.3958 H 0 0 0 0 0 0 -0.4060 -0.6496 0.4337 H 0 0 0 0 0 0 0.5407 0.8505 0.2561 H 0 0 0 0 0 0 -1.0032 0.6694 -0.6164 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00783724 > -34.2968 > 8.53282e-05 > 1 > ZINC00783724-180 $$$$ ZINC00783903 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.9930 4.8716 -4.5727 C 0 0 0 0 0 0 9.1391 5.8743 -5.1040 O 0 0 0 0 0 0 8.8816 6.9827 -4.3291 C 0 0 0 0 0 0 7.8993 7.8758 -4.8052 C 0 0 0 0 0 0 7.5613 9.0315 -4.0741 C 0 0 0 0 0 0 8.2109 9.2970 -2.8544 C 0 0 0 0 0 0 9.2118 8.4310 -2.3769 C 0 0 0 0 0 0 9.5432 7.2723 -3.1080 C 0 0 0 0 0 0 7.7624 10.7507 -1.9058 S 0 0 0 0 0 0 7.1063 11.7101 -2.8065 O 0 0 0 0 0 0 8.9202 11.1553 -1.0948 O 0 0 0 0 0 0 6.5465 10.1621 -0.8135 N 0 0 0 0 0 0 6.9441 9.4199 0.3982 C 0 0 0 0 0 0 6.7419 7.9048 0.2257 C 0 0 0 0 0 0 5.3085 7.5694 -0.2239 C 0 0 0 0 0 0 4.9958 8.3462 -1.5154 C 0 0 0 0 0 0 5.1971 9.8601 -1.3263 C 0 0 0 0 0 0 5.1549 6.0609 -0.4494 C 0 0 0 0 0 0 5.8811 5.4995 -1.2660 O 0 0 0 0 0 0 4.2012 5.4452 0.2705 N 0 0 0 0 0 0 3.8431 4.0685 0.2849 C 0 0 0 0 0 0 2.5527 3.7391 0.7523 C 0 0 0 0 0 0 2.1375 2.3952 0.8154 C 0 0 0 0 0 0 3.0117 1.3651 0.4203 C 0 0 0 0 0 0 4.3077 1.6804 -0.0369 C 0 0 0 0 0 0 4.7220 3.0255 -0.0986 C 0 0 0 0 0 0 5.4433 0.4146 -0.5235 S 0 0 0 0 0 0 4.5058 -1.1142 -0.7946 C 0 0 0 0 0 0 10.0321 4.0296 -5.2637 H 0 0 0 0 0 0 11.0112 5.2417 -4.4469 H 0 0 0 0 0 0 9.6228 4.4966 -3.6173 H 0 0 0 0 0 0 7.3969 7.6649 -5.7380 H 0 0 0 0 0 0 6.8039 9.7107 -4.4367 H 0 0 0 0 0 0 9.7101 8.6568 -1.4457 H 0 0 0 0 0 0 10.3079 6.6223 -2.7116 H 0 0 0 0 0 0 6.3459 9.7818 1.2350 H 0 0 0 0 0 0 7.9816 9.6395 0.6533 H 0 0 0 0 0 0 6.9662 7.3994 1.1660 H 0 0 0 0 0 0 7.4594 7.5167 -0.4971 H 0 0 0 0 0 0 4.6160 7.8919 0.5545 H 0 0 0 0 0 0 5.6282 7.9871 -2.3283 H 0 0 0 0 0 0 3.9694 8.1526 -1.8297 H 0 0 0 0 0 0 4.4634 10.2502 -0.6203 H 0 0 0 0 0 0 5.0245 10.3884 -2.2650 H 0 0 0 0 0 0 3.6310 6.0491 0.8395 H 0 0 0 0 0 0 1.8651 4.5134 1.0607 H 0 0 0 0 0 0 1.1465 2.1523 1.1700 H 0 0 0 0 0 0 2.6780 0.3414 0.4830 H 0 0 0 0 0 0 5.7256 3.2334 -0.4386 H 0 0 0 0 0 0 5.1622 -1.8852 -1.1980 H 0 0 0 0 0 0 4.0861 -1.4819 0.1416 H 0 0 0 0 0 0 3.6968 -0.9460 -1.5058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00783903 > -1.9104 > 7.22194e-05 > 1 > ZINC00783903-181 $$$$ ZINC00783958 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.1325 -3.3626 -11.6604 C 0 0 0 0 0 0 6.3008 -3.0086 -10.7362 C 0 0 0 0 0 0 5.7931 -2.4499 -9.5373 O 0 0 0 0 0 0 6.6491 -2.0615 -8.5728 C 0 0 0 0 0 0 7.8735 -2.1652 -8.6683 O 0 0 0 0 0 0 5.9622 -1.4933 -7.3761 C 0 0 0 0 0 0 6.7347 -1.0421 -6.2831 C 0 0 0 0 0 0 6.1158 -0.4999 -5.1401 C 0 0 0 0 0 0 4.7115 -0.3897 -5.0676 C 0 0 0 0 0 0 3.9327 -0.8509 -6.1555 C 0 0 0 0 0 0 4.5529 -1.3931 -7.2982 C 0 0 0 0 0 0 4.1626 0.1529 -3.8732 N 0 0 0 0 0 0 2.9314 0.6411 -3.6425 C 0 0 0 0 0 0 2.0405 0.7186 -4.4853 O 0 0 0 0 0 0 2.6659 1.1490 -2.2178 C 0 0 0 0 0 0 1.5888 0.2981 -1.5224 C 0 0 0 0 0 0 1.2671 0.8409 -0.1190 C 0 0 0 0 0 0 0.8648 2.2571 -0.1743 N 0 0 0 0 0 0 1.8691 3.1276 -0.8147 C 0 0 0 0 0 0 2.2228 2.6238 -2.2266 C 0 0 0 0 0 0 -0.3601 2.6598 0.2546 C 0 0 0 0 0 0 -1.2461 1.8658 0.5699 O 0 0 0 0 0 0 -0.6598 4.1048 0.3480 C 0 0 0 0 0 0 -1.6671 4.8445 -0.2152 C 0 0 0 0 0 0 -1.6418 6.2157 0.1797 C 0 0 0 0 0 0 -0.6331 6.4957 1.0653 C 0 0 0 0 0 0 0.2986 5.0712 1.4472 S 0 0 0 0 0 0 4.4669 -4.0871 -11.1906 H 0 0 0 0 0 0 4.5461 -2.4773 -11.9071 H 0 0 0 0 0 0 5.4936 -3.7956 -12.5933 H 0 0 0 0 0 0 6.9652 -2.2947 -11.2254 H 0 0 0 0 0 0 6.8863 -3.9011 -10.5102 H 0 0 0 0 0 0 7.8132 -1.1111 -6.3189 H 0 0 0 0 0 0 6.7365 -0.1638 -4.3225 H 0 0 0 0 0 0 2.8540 -0.8068 -6.1367 H 0 0 0 0 0 0 3.9278 -1.7322 -8.1116 H 0 0 0 0 0 0 4.7986 0.2161 -3.0960 H 0 0 0 0 0 0 3.5870 1.0745 -1.6381 H 0 0 0 0 0 0 1.9170 -0.7397 -1.4503 H 0 0 0 0 0 0 0.6755 0.2870 -2.1212 H 0 0 0 0 0 0 2.1455 0.7604 0.5219 H 0 0 0 0 0 0 0.5104 0.2058 0.3450 H 0 0 0 0 0 0 1.5458 4.1633 -0.9086 H 0 0 0 0 0 0 2.7605 3.1458 -0.1867 H 0 0 0 0 0 0 3.0075 3.2482 -2.6560 H 0 0 0 0 0 0 1.3523 2.7451 -2.8747 H 0 0 0 0 0 0 -2.4093 4.4441 -0.8908 H 0 0 0 0 0 0 -2.3622 6.9332 -0.1871 H 0 0 0 0 0 0 -0.3917 7.4407 1.5315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 M END > ZINC00783958 > 34.2702 > 9.19165e-05 > 1 > ZINC00783958-182 $$$$ ZINC00784030 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.0886 -7.1343 -4.9464 C 0 0 0 0 0 0 3.2924 -6.5038 -5.3587 O 0 0 0 0 0 0 4.3231 -6.4160 -4.4502 C 0 0 0 0 0 0 5.4603 -5.6835 -4.8498 C 0 0 0 0 0 0 6.5619 -5.5339 -3.9846 C 0 0 0 0 0 0 6.5257 -6.1196 -2.7058 C 0 0 0 0 0 0 5.4085 -6.8715 -2.2978 C 0 0 0 0 0 0 4.3063 -7.0158 -3.1645 C 0 0 0 0 0 0 7.9158 -5.9133 -1.5928 S 0 0 0 0 0 0 9.1041 -5.5745 -2.3897 O 0 0 0 0 0 0 7.9387 -7.0488 -0.6589 O 0 0 0 0 0 0 7.4941 -4.4995 -0.6763 N 0 0 0 0 0 0 6.5277 -4.6056 0.4338 C 0 0 0 0 0 0 5.1407 -4.0784 0.0281 C 0 0 0 0 0 0 5.2219 -2.6513 -0.5424 C 0 0 0 0 0 0 6.2070 -2.6438 -1.7247 C 0 0 0 0 0 0 7.5917 -3.1698 -1.3074 C 0 0 0 0 0 0 3.8374 -2.1666 -0.9878 C 0 0 0 0 0 0 3.2188 -2.8137 -1.8293 O 0 0 0 0 0 0 3.3948 -1.0330 -0.4161 N 0 0 0 0 0 0 2.1688 -0.3380 -0.6140 C 0 0 0 0 0 0 1.0220 -0.9140 -1.2131 C 0 0 0 0 0 0 -0.1614 -0.1636 -1.3513 C 0 0 0 0 0 0 -0.2225 1.1630 -0.8884 C 0 0 0 0 0 0 0.9249 1.7523 -0.2989 C 0 0 0 0 0 0 2.1024 0.9946 -0.1524 C 0 0 0 0 0 0 0.9122 3.0549 0.1460 O 0 0 0 0 0 0 -0.1685 3.8353 -0.3539 C 0 0 0 0 0 0 -1.4776 3.0405 -0.2269 C 0 0 0 0 0 0 -1.3987 1.8640 -1.0238 O 0 0 0 0 0 0 2.2479 -8.1903 -4.7246 H 0 0 0 0 0 0 1.6584 -6.6411 -4.0735 H 0 0 0 0 0 0 1.3572 -7.0742 -5.7522 H 0 0 0 0 0 0 5.4824 -5.2293 -5.8297 H 0 0 0 0 0 0 7.4305 -4.9696 -4.2908 H 0 0 0 0 0 0 5.4024 -7.3252 -1.3177 H 0 0 0 0 0 0 3.4613 -7.5917 -2.8202 H 0 0 0 0 0 0 6.9107 -4.0332 1.2792 H 0 0 0 0 0 0 6.4577 -5.6386 0.7770 H 0 0 0 0 0 0 4.4773 -4.0978 0.8938 H 0 0 0 0 0 0 4.6913 -4.7482 -0.7054 H 0 0 0 0 0 0 5.6043 -1.9884 0.2348 H 0 0 0 0 0 0 5.8120 -3.2478 -2.5425 H 0 0 0 0 0 0 6.3071 -1.6331 -2.1227 H 0 0 0 0 0 0 8.0543 -2.4834 -0.5975 H 0 0 0 0 0 0 8.2601 -3.2098 -2.1686 H 0 0 0 0 0 0 4.0445 -0.5882 0.2115 H 0 0 0 0 0 0 1.0175 -1.9338 -1.5671 H 0 0 0 0 0 0 -1.0320 -0.6124 -1.8060 H 0 0 0 0 0 0 2.9601 1.4607 0.3087 H 0 0 0 0 0 0 -0.2292 4.7618 0.2173 H 0 0 0 0 0 0 0.0204 4.1078 -1.3933 H 0 0 0 0 0 0 -1.6692 2.7717 0.8129 H 0 0 0 0 0 0 -2.3217 3.6409 -0.5665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00784030 > 2.96528 > 6.04524e-05 > 1 > ZINC00784030-183 $$$$ ZINC00784083 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.8226 2.7842 3.0848 C 0 0 0 0 0 0 -0.4637 2.3317 2.3536 C 0 0 0 0 0 0 -0.3645 0.8363 1.9180 C 0 0 0 0 0 0 0.1610 0.6187 0.4790 C 0 0 1 0 0 0 0.1900 -0.4447 0.2338 H 0 0 0 0 0 0 -0.7490 1.3778 -0.4840 C 0 0 0 0 0 0 -0.2564 2.8011 -0.2498 C 0 0 1 0 0 0 -0.7757 3.2691 1.1409 C 0 0 0 0 0 0 1.2672 2.5900 -0.2701 C 0 0 0 0 0 0 1.4699 1.2490 0.2888 N 0 0 0 0 0 0 2.6384 0.6878 0.6753 C 0 0 0 0 0 0 2.6963 -0.4004 1.2467 O 0 0 0 0 0 0 3.9081 1.4599 0.4440 C 0 0 0 0 0 0 4.2882 1.8819 -0.8494 C 0 0 0 0 0 0 5.4920 2.5862 -1.0445 C 0 0 0 0 0 0 6.3448 2.8590 0.0472 C 0 0 0 0 0 0 5.9724 2.4264 1.3367 C 0 0 0 0 0 0 4.7686 1.7215 1.5308 C 0 0 0 0 0 0 7.5030 3.5241 -0.1069 N 0 0 0 0 0 0 8.5421 3.6123 -1.4788 S 0 0 0 0 0 0 7.7922 4.3379 -2.5144 O 0 0 0 0 0 0 9.8132 4.1220 -0.9467 O 0 0 0 0 0 0 8.7506 1.8980 -1.9596 C 0 0 0 0 0 0 9.5691 1.0577 -1.1796 C 0 0 0 0 0 0 9.7254 -0.2958 -1.5431 C 0 0 0 0 0 0 9.0650 -0.8005 -2.6812 C 0 0 0 0 0 0 8.2486 0.0444 -3.4594 C 0 0 0 0 0 0 8.0897 1.3986 -3.0999 C 0 0 0 0 0 0 9.2162 -2.0989 -3.0283 F 0 0 0 0 0 0 -0.7162 3.7754 -1.3470 C 0 0 0 0 0 0 -1.6061 2.4624 3.3825 C 0 0 0 0 0 0 0.7292 3.8066 3.4526 H 0 0 0 0 0 0 1.0283 2.1520 3.9495 H 0 0 0 0 0 0 1.7107 2.7582 2.4604 H 0 0 0 0 0 0 -1.3508 0.3730 1.9713 H 0 0 0 0 0 0 0.2453 0.2733 2.6266 H 0 0 0 0 0 0 -0.5688 1.0594 -1.5125 H 0 0 0 0 0 0 -1.8116 1.2435 -0.2748 H 0 0 0 0 0 0 -0.4158 4.2776 1.3504 H 0 0 0 0 0 0 -1.8581 3.3762 1.0535 H 0 0 0 0 0 0 1.7993 3.3668 0.2802 H 0 0 0 0 0 0 1.6340 2.6030 -1.2963 H 0 0 0 0 0 0 3.6617 1.6618 -1.7012 H 0 0 0 0 0 0 5.7440 2.9182 -2.0407 H 0 0 0 0 0 0 6.6091 2.6186 2.1882 H 0 0 0 0 0 0 4.4994 1.3797 2.5207 H 0 0 0 0 0 0 7.9515 3.8472 0.7342 H 0 0 0 0 0 0 10.0706 1.4582 -0.3106 H 0 0 0 0 0 0 10.3504 -0.9501 -0.9532 H 0 0 0 0 0 0 7.7475 -0.3505 -4.3310 H 0 0 0 0 0 0 7.4676 2.0551 -3.6907 H 0 0 0 0 0 0 -0.3948 3.4474 -2.3361 H 0 0 0 0 0 0 -1.8031 3.8615 -1.3703 H 0 0 0 0 0 0 -0.3090 4.7737 -1.1832 H 0 0 0 0 0 0 -2.5659 2.1612 2.9608 H 0 0 0 0 0 0 -1.4282 1.8367 4.2582 H 0 0 0 0 0 0 -1.7149 3.4902 3.7312 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00784083 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > 36.5549 > 9.31084e-05 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > ZINC00784083-184 $$$$ ZINC00784618 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6792 5.5775 0.3502 C 0 0 0 0 0 0 -0.4585 4.0887 0.1781 C 0 0 0 0 0 0 0.8476 3.5836 -0.0003 C 0 0 0 0 0 0 1.0526 2.1988 -0.1632 C 0 0 0 0 0 0 -0.0510 1.3242 -0.1468 C 0 0 0 0 0 0 -1.3573 1.8219 0.0230 C 0 0 0 0 0 0 -1.5605 3.2066 0.1868 C 0 0 0 0 0 0 0.2089 -0.4392 -0.3351 S 0 0 0 0 0 0 -1.0138 -1.0397 -0.8887 O 0 0 0 0 0 0 1.5130 -0.6589 -0.9777 O 0 0 0 0 0 0 0.3459 -0.9772 1.3045 N 0 0 1 0 0 0 1.5867 -0.6634 2.0390 C 0 0 0 0 0 0 1.7571 -1.5775 3.2639 C 0 0 0 0 0 0 0.5119 -1.5561 4.1587 C 0 0 0 0 0 0 -0.7221 -1.9627 3.3343 C 0 0 2 0 0 0 -0.5641 -2.9733 2.9544 H 0 0 0 0 0 0 -0.8830 -1.0188 2.1256 C 0 0 0 0 0 0 -1.9913 -1.9533 4.1989 C 0 0 0 0 0 0 -2.3329 -0.9100 4.7519 O 0 0 0 0 0 0 -2.6457 -3.1236 4.3047 N 0 0 0 0 0 0 -3.8370 -3.4300 5.0197 C 0 0 0 0 0 0 -4.1018 -4.7927 5.2737 C 0 0 0 0 0 0 -5.2654 -5.1788 5.9653 C 0 0 0 0 0 0 -6.1840 -4.2095 6.4063 C 0 0 0 0 0 0 -5.9470 -2.8393 6.1255 C 0 0 0 0 0 0 -4.7748 -2.4568 5.4448 C 0 0 0 0 0 0 -6.8418 -1.8665 6.5109 O 0 0 0 0 0 0 -8.1303 -2.3570 6.8634 C 0 0 0 0 0 0 -7.9794 -3.5750 7.7878 C 0 0 0 0 0 0 -7.3044 -4.6178 7.0929 O 0 0 0 0 0 0 -0.8514 6.0468 -0.6187 H 0 0 0 0 0 0 -1.5444 5.7723 0.9848 H 0 0 0 0 0 0 0.1880 6.0508 0.8118 H 0 0 0 0 0 0 1.6954 4.2537 -0.0154 H 0 0 0 0 0 0 2.0472 1.8006 -0.3019 H 0 0 0 0 0 0 -2.1929 1.1370 0.0266 H 0 0 0 0 0 0 -2.5639 3.5866 0.3168 H 0 0 0 0 0 0 2.4456 -0.7808 1.3763 H 0 0 0 0 0 0 1.5650 0.3840 2.3431 H 0 0 0 0 0 0 2.6334 -1.2697 3.8356 H 0 0 0 0 0 0 1.9528 -2.5974 2.9293 H 0 0 0 0 0 0 0.3744 -0.5575 4.5772 H 0 0 0 0 0 0 0.6461 -2.2328 5.0034 H 0 0 0 0 0 0 -1.1265 -0.0069 2.4546 H 0 0 0 0 0 0 -1.7201 -1.3551 1.5119 H 0 0 0 0 0 0 -2.2061 -3.9025 3.8412 H 0 0 0 0 0 0 -3.4110 -5.5576 4.9504 H 0 0 0 0 0 0 -5.4539 -6.2228 6.1670 H 0 0 0 0 0 0 -4.6282 -1.4060 5.2470 H 0 0 0 0 0 0 -8.6843 -1.5641 7.3660 H 0 0 0 0 0 0 -8.6863 -2.6198 5.9623 H 0 0 0 0 0 0 -7.4253 -3.3111 8.6899 H 0 0 0 0 0 0 -8.9580 -3.9366 8.1034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00784618 > 15_R_18_17_14_16 > 16.3372 > 0.000126517 > 1 > 11_S_8_17_12 > 15_R_18_17_14_16 > 11_S_8_17_12 > 15_R_18_17_14_16 > ZINC00784618-185 $$$$ ZINC00790427 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.9729 3.5558 9.9671 C 0 0 0 0 0 0 3.6069 3.7191 9.6148 O 0 0 0 0 0 0 3.1129 2.9809 8.5621 C 0 0 0 0 0 0 3.8833 2.0682 7.7961 C 0 0 0 0 0 0 3.2973 1.3526 6.7326 C 0 0 0 0 0 0 1.9367 1.5461 6.4286 C 0 0 0 0 0 0 1.1646 2.4472 7.1818 C 0 0 0 0 0 0 1.7511 3.1616 8.2437 C 0 0 0 0 0 0 -0.2398 2.5992 6.8011 C 0 0 0 0 0 0 -0.7851 1.9206 5.7656 C 0 0 0 0 0 0 0.0249 0.9506 5.0054 C 0 0 0 0 0 0 -0.4004 0.2480 4.0945 O 0 0 0 0 0 0 1.3170 0.8412 5.3695 N 0 0 0 0 0 0 1.8652 0.1784 4.8469 H 0 0 0 0 0 0 -2.2518 2.1045 5.3838 C 0 0 0 0 0 0 -2.4292 2.9168 4.1606 N 0 0 0 0 0 0 -1.9364 4.3149 4.2858 C 0 0 0 0 0 0 -2.9751 5.4123 3.9622 C 0 0 0 0 0 0 -2.4425 6.7936 4.3825 C 0 0 0 0 0 0 -1.0805 7.0911 3.7282 C 0 0 0 0 0 0 -0.0541 5.9796 4.0149 C 0 0 0 0 0 0 -0.5947 4.6070 3.5824 C 0 0 0 0 0 0 -3.2220 2.4373 3.1622 C 0 0 0 0 0 0 -4.0615 1.5528 3.3461 O 0 0 0 0 0 0 -3.0677 2.9834 1.7688 C 0 0 0 0 0 0 -4.1890 3.5770 1.1477 C 0 0 0 0 0 0 -4.1042 4.0721 -0.1659 C 0 0 0 0 0 0 -2.8980 3.9547 -0.8774 C 0 0 0 0 0 0 -1.7862 3.3288 -0.2828 C 0 0 0 0 0 0 -1.8611 2.8214 1.0398 C 0 0 0 0 0 0 -0.8078 2.1781 1.6566 O 0 0 0 0 0 0 0.3192 1.8112 0.8776 C 0 0 0 0 0 0 5.6330 3.8393 9.1463 H 0 0 0 0 0 0 5.2053 4.2012 10.8141 H 0 0 0 0 0 0 5.1875 2.5292 10.2669 H 0 0 0 0 0 0 4.9283 1.8984 8.0047 H 0 0 0 0 0 0 3.8975 0.6610 6.1598 H 0 0 0 0 0 0 1.1597 3.8557 8.8224 H 0 0 0 0 0 0 -0.8356 3.2967 7.3700 H 0 0 0 0 0 0 -2.7990 2.5758 6.2006 H 0 0 0 0 0 0 -2.6837 1.1055 5.2910 H 0 0 0 0 0 0 -1.7375 4.4583 5.3479 H 0 0 0 0 0 0 -3.1969 5.4382 2.8963 H 0 0 0 0 0 0 -3.9156 5.2093 4.4763 H 0 0 0 0 0 0 -2.3440 6.8356 5.4681 H 0 0 0 0 0 0 -3.1618 7.5669 4.1103 H 0 0 0 0 0 0 -0.6993 8.0497 4.0822 H 0 0 0 0 0 0 -1.2116 7.1934 2.6498 H 0 0 0 0 0 0 0.1871 5.9630 5.0787 H 0 0 0 0 0 0 0.8789 6.1916 3.4917 H 0 0 0 0 0 0 0.1377 3.8316 3.8077 H 0 0 0 0 0 0 -0.7176 4.6188 2.5022 H 0 0 0 0 0 0 -5.1205 3.6539 1.6907 H 0 0 0 0 0 0 -4.9650 4.5342 -0.6275 H 0 0 0 0 0 0 -2.8284 4.3321 -1.8871 H 0 0 0 0 0 0 -0.8838 3.2452 -0.8680 H 0 0 0 0 0 0 0.9974 1.2190 1.4920 H 0 0 0 0 0 0 0.8665 2.6893 0.5335 H 0 0 0 0 0 0 0.0321 1.2005 0.0205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 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 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 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00790427 > 49.0972 > 7.05284e-05 > 1 > ZINC00790427-186 $$$$ ZINC00791123 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.8993 -3.0411 -6.8697 C 0 0 0 0 0 0 -4.5752 -2.2839 -7.0160 C 0 0 0 0 0 0 -3.9065 -2.0467 -5.6760 C 0 0 0 0 0 0 -3.0009 -2.9939 -5.1582 C 0 0 0 0 0 0 -2.3803 -2.7773 -3.9128 C 0 0 0 0 0 0 -2.6562 -1.6031 -3.1716 C 0 0 0 0 0 0 -3.5742 -0.6652 -3.6902 C 0 0 0 0 0 0 -4.1939 -0.8829 -4.9356 C 0 0 0 0 0 0 -2.0859 -1.3195 -1.9015 N 0 0 0 0 0 0 -0.9875 -1.8365 -1.3269 C 0 0 0 0 0 0 -0.2361 -2.6624 -1.8382 O 0 0 0 0 0 0 -0.6525 -1.2974 0.0595 C 0 0 0 0 0 0 0.3306 -0.2089 -0.0452 N 0 0 0 0 0 0 1.6874 -0.5739 -0.2224 C 0 0 0 0 0 0 2.6882 0.2589 -0.2557 N 0 0 0 0 0 0 2.3114 1.5757 -0.1147 C 0 0 0 0 0 0 1.0481 2.0857 0.0408 C 0 0 0 0 0 0 -0.0633 1.0838 0.0788 C 0 0 0 0 0 0 -1.2496 1.4000 0.2001 O 0 0 0 0 0 0 1.0030 3.5214 0.1452 C 0 0 0 0 0 0 2.2728 4.0690 0.0995 C 0 0 0 0 0 0 3.5014 2.8383 -0.1162 S 0 0 0 0 0 0 2.7190 5.4672 0.2163 C 0 0 0 0 0 0 1.9607 6.3896 0.5186 O 0 0 0 0 0 0 4.0303 5.6372 -0.0391 O 0 0 0 0 0 0 4.5939 6.9344 0.0381 C 0 0 0 0 0 0 6.0870 6.8533 -0.2912 C 0 0 0 0 0 0 -0.2627 4.3283 0.2975 C 0 0 0 0 0 0 -5.7447 -4.0161 -6.4065 H 0 0 0 0 0 0 -6.6035 -2.4852 -6.2500 H 0 0 0 0 0 0 -6.3655 -3.2034 -7.8415 H 0 0 0 0 0 0 -4.7462 -1.3256 -7.5081 H 0 0 0 0 0 0 -3.8969 -2.8416 -7.6631 H 0 0 0 0 0 0 -2.7795 -3.8947 -5.7118 H 0 0 0 0 0 0 -1.7013 -3.5313 -3.5442 H 0 0 0 0 0 0 -3.8087 0.2350 -3.1408 H 0 0 0 0 0 0 -4.8920 -0.1534 -5.3199 H 0 0 0 0 0 0 -2.5312 -0.5771 -1.3823 H 0 0 0 0 0 0 -0.2446 -2.1139 0.6580 H 0 0 0 0 0 0 -1.5644 -0.9996 0.5803 H 0 0 0 0 0 0 1.8450 -1.6493 -0.3272 H 0 0 0 0 0 0 4.0886 7.6001 -0.6633 H 0 0 0 0 0 0 4.4504 7.3416 1.0401 H 0 0 0 0 0 0 6.6074 6.2012 0.4105 H 0 0 0 0 0 0 6.2452 6.4603 -1.2958 H 0 0 0 0 0 0 6.5499 7.8386 -0.2398 H 0 0 0 0 0 0 -0.4945 4.5020 1.3483 H 0 0 0 0 0 0 -0.1916 5.2996 -0.1904 H 0 0 0 0 0 0 -1.1244 3.8422 -0.1560 H 0 0 0 0 0 0 1 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 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 16 22 1 0 0 0 16 17 2 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 20 28 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 27 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00791123 > -18.1892 > 6.62156e-05 > 1 > ZINC00791123-187 $$$$ ZINC00791133 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.9455 -1.5523 3.3174 C 0 0 0 0 0 0 -2.5053 -1.6328 2.8085 C 0 0 0 0 0 0 -2.4656 -1.0314 1.5244 O 0 0 0 0 0 0 -1.2953 -1.1081 0.7959 C 0 0 0 0 0 0 -0.0657 -1.5869 1.3109 C 0 0 0 0 0 0 1.0777 -1.6356 0.4897 C 0 0 0 0 0 0 1.0064 -1.2052 -0.8484 C 0 0 0 0 0 0 -0.2094 -0.7245 -1.3691 C 0 0 0 0 0 0 -1.3589 -0.6816 -0.5478 C 0 0 0 0 0 0 -2.6145 -0.1971 -0.9822 N 0 0 0 0 0 0 -3.1580 -0.2368 -2.2063 C 0 0 0 0 0 0 -2.5780 -0.5976 -3.2263 O 0 0 0 0 0 0 -4.6346 0.1434 -2.2770 C 0 0 0 0 0 0 -5.4432 -0.8082 -1.4949 N 0 0 0 0 0 0 -5.6846 -2.0744 -2.0809 C 0 0 0 0 0 0 -6.3878 -3.0281 -1.5409 N 0 0 0 0 0 0 -6.9083 -2.6968 -0.3100 C 0 0 0 0 0 0 -6.7752 -1.5190 0.3795 C 0 0 0 0 0 0 -5.9332 -0.4692 -0.2750 C 0 0 0 0 0 0 -5.6637 0.6052 0.2644 O 0 0 0 0 0 0 -7.4698 -1.4962 1.6412 C 0 0 0 0 0 0 -8.0899 -2.7059 1.8951 C 0 0 0 0 0 0 -7.8657 -3.8391 0.5783 S 0 0 0 0 0 0 -8.8614 -3.1556 3.0650 C 0 0 0 0 0 0 -8.9600 -2.4900 4.0968 O 0 0 0 0 0 0 -9.4437 -4.3580 2.8968 O 0 0 0 0 0 0 -10.2175 -4.9113 3.9463 C 0 0 0 0 0 0 -10.7598 -6.2736 3.5055 C 0 0 0 0 0 0 -7.5182 -0.3182 2.5826 C 0 0 0 0 0 0 -4.2806 -0.5165 3.3742 H 0 0 0 0 0 0 -4.6249 -2.0873 2.6532 H 0 0 0 0 0 0 -4.0361 -1.9902 4.3113 H 0 0 0 0 0 0 -2.1929 -2.6771 2.7557 H 0 0 0 0 0 0 -1.8383 -1.1080 3.4940 H 0 0 0 0 0 0 0.0258 -1.9197 2.3331 H 0 0 0 0 0 0 2.0127 -2.0022 0.8882 H 0 0 0 0 0 0 1.8843 -1.2399 -1.4773 H 0 0 0 0 0 0 -0.2453 -0.3883 -2.3951 H 0 0 0 0 0 0 -3.2336 0.0600 -0.2241 H 0 0 0 0 0 0 -4.7520 1.1759 -1.9434 H 0 0 0 0 0 0 -4.9562 0.1417 -3.3200 H 0 0 0 0 0 0 -5.2172 -2.2031 -3.0594 H 0 0 0 0 0 0 -9.6031 -5.0218 4.8411 H 0 0 0 0 0 0 -11.0409 -4.2395 4.1933 H 0 0 0 0 0 0 -11.3875 -6.1766 2.6193 H 0 0 0 0 0 0 -9.9469 -6.9601 3.2680 H 0 0 0 0 0 0 -11.3610 -6.7258 4.2942 H 0 0 0 0 0 0 -8.5079 -0.1968 3.0224 H 0 0 0 0 0 0 -6.8091 -0.4382 3.4011 H 0 0 0 0 0 0 -7.2999 0.6278 2.0918 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 29 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 27 28 1 0 0 0 27 43 1 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00791133 > -23.8119 > 9.8188e-05 > 1 > ZINC00791133-188 $$$$ ZINC00791147 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.0302 1.9475 -1.1582 C 0 0 0 0 0 0 -6.1361 0.9290 -0.4459 C 0 0 0 0 0 0 -4.7958 1.3864 -0.4765 O 0 0 0 0 0 0 -3.8285 0.6456 0.0971 C 0 0 0 0 0 0 -4.0394 -0.4307 0.6575 O 0 0 0 0 0 0 -2.4874 1.2437 -0.0094 C 0 0 0 0 0 0 -1.2450 0.7369 0.3279 C 0 0 0 0 0 0 -0.2059 1.7070 0.1003 C 0 0 0 0 0 0 -0.6492 2.8886 -0.4351 C 0 0 0 0 0 0 -2.3711 2.8726 -0.6458 S 0 0 0 0 0 0 0.0912 3.9927 -0.7951 N 0 0 0 0 0 0 1.3690 3.8523 -0.5861 C 0 0 0 0 0 0 1.9785 2.7053 -0.0236 N 0 0 0 0 0 0 1.2663 1.6103 0.3437 C 0 0 0 0 0 0 1.8087 0.5974 0.7923 O 0 0 0 0 0 0 3.4361 2.7464 0.1696 C 0 0 0 0 0 0 4.1202 2.3863 -1.1438 C 0 0 0 0 0 0 4.5912 3.2787 -1.8429 O 0 0 0 0 0 0 4.0989 1.0807 -1.4544 N 0 0 0 0 0 0 4.4758 0.4520 -2.6697 C 0 0 0 0 0 0 5.5663 0.9293 -3.4347 C 0 0 0 0 0 0 5.9282 0.2954 -4.6362 C 0 0 0 0 0 0 5.2038 -0.8220 -5.0837 C 0 0 0 0 0 0 4.1251 -1.3107 -4.3241 C 0 0 0 0 0 0 3.7563 -0.6960 -3.1043 C 0 0 0 0 0 0 2.5647 -1.2405 -2.3031 C 0 0 0 0 0 0 1.2616 -0.5476 -2.7284 C 0 0 0 0 0 0 2.4240 -2.7722 -2.3597 C 0 0 0 0 0 0 -1.0127 -0.6510 0.8725 C 0 0 0 0 0 0 -6.9796 2.9212 -0.6704 H 0 0 0 0 0 0 -6.7262 2.0760 -2.1972 H 0 0 0 0 0 0 -8.0706 1.6227 -1.1509 H 0 0 0 0 0 0 -6.2070 -0.0431 -0.9362 H 0 0 0 0 0 0 -6.4602 0.8007 0.5880 H 0 0 0 0 0 0 2.0740 4.6459 -0.8421 H 0 0 0 0 0 0 3.7574 3.7427 0.4790 H 0 0 0 0 0 0 3.7782 2.0776 0.9616 H 0 0 0 0 0 0 3.6083 0.4928 -0.7952 H 0 0 0 0 0 0 6.1375 1.7872 -3.1108 H 0 0 0 0 0 0 6.7584 0.6721 -5.2155 H 0 0 0 0 0 0 5.4741 -1.3045 -6.0120 H 0 0 0 0 0 0 3.5822 -2.1633 -4.7008 H 0 0 0 0 0 0 2.7280 -1.0183 -1.2494 H 0 0 0 0 0 0 1.0292 -0.7515 -3.7740 H 0 0 0 0 0 0 0.4173 -0.8849 -2.1262 H 0 0 0 0 0 0 1.3340 0.5343 -2.6145 H 0 0 0 0 0 0 3.3536 -3.2627 -2.0689 H 0 0 0 0 0 0 1.6481 -3.1131 -1.6736 H 0 0 0 0 0 0 2.1479 -3.1283 -3.3517 H 0 0 0 0 0 0 -1.0984 -0.6669 1.9590 H 0 0 0 0 0 0 -1.7235 -1.3738 0.4741 H 0 0 0 0 0 0 -0.0311 -1.0421 0.6115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 14 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 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 26 1 0 0 0 26 27 1 0 0 0 26 28 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00791147 > -17.3122 > 0.000129446 > 1 > ZINC00791147-189 $$$$ ZINC00791178 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.2656 1.5267 -0.0209 C 0 0 0 0 0 0 2.8122 1.1570 -0.1639 C 0 0 0 0 0 0 1.7337 2.1061 -0.1503 C 0 0 0 0 0 0 0.4910 1.5461 -0.2950 C 0 0 0 0 0 0 -0.7301 2.1831 -0.3231 N 0 0 0 0 0 0 -0.6409 3.4776 -0.2002 C 0 0 0 0 0 0 0.5626 4.1964 -0.0194 N 0 0 0 0 0 0 1.7784 3.5930 -0.0084 C 0 0 0 0 0 0 2.8319 4.2192 0.1224 O 0 0 0 0 0 0 0.4578 5.6561 0.1007 C 0 0 0 0 0 0 0.6443 6.3319 -1.2584 C 0 0 0 0 0 0 0.3242 5.7731 -2.3079 O 0 0 0 0 0 0 1.1588 7.5651 -1.1481 O 0 0 0 0 0 0 1.4338 8.3355 -2.3100 C 0 0 0 0 0 0 2.8692 8.0592 -2.7984 C 0 0 0 0 0 0 3.2333 8.9581 -3.9914 C 0 0 0 0 0 0 3.0431 10.4452 -3.6488 C 0 0 0 0 0 0 1.6146 10.7236 -3.1519 C 0 0 0 0 0 0 1.2537 9.8226 -1.9591 C 0 0 0 0 0 0 0.6021 -0.1776 -0.4731 S 0 0 0 0 0 0 2.3483 -0.1331 -0.3276 C 0 0 0 0 0 0 3.0522 -1.4322 -0.4541 C 0 0 0 0 0 0 4.1591 -1.4803 -0.9859 O 0 0 0 0 0 0 2.4211 -2.4902 0.0873 N 0 0 0 0 0 0 2.8057 -3.8584 0.1329 C 0 0 0 0 0 0 4.1260 -4.3174 -0.0962 C 0 0 0 0 0 0 4.4257 -5.6913 -0.0155 C 0 0 0 0 0 0 3.4157 -6.6191 0.2999 C 0 0 0 0 0 0 2.1035 -6.1703 0.5386 C 0 0 0 0 0 0 1.8023 -4.7968 0.4584 C 0 0 0 0 0 0 4.6473 1.9727 -0.9394 H 0 0 0 0 0 0 4.4183 2.2464 0.7831 H 0 0 0 0 0 0 4.8958 0.6689 0.2113 H 0 0 0 0 0 0 -1.5300 4.1097 -0.2307 H 0 0 0 0 0 0 -0.5070 5.9505 0.5133 H 0 0 0 0 0 0 1.2168 6.0287 0.7902 H 0 0 0 0 0 0 0.7284 8.0869 -3.1051 H 0 0 0 0 0 0 3.5750 8.2279 -1.9839 H 0 0 0 0 0 0 2.9722 7.0111 -3.0831 H 0 0 0 0 0 0 2.6099 8.6963 -4.8476 H 0 0 0 0 0 0 4.2648 8.7739 -4.2940 H 0 0 0 0 0 0 3.2597 11.0594 -4.5239 H 0 0 0 0 0 0 3.7620 10.7393 -2.8825 H 0 0 0 0 0 0 0.9056 10.5555 -3.9639 H 0 0 0 0 0 0 1.5164 11.7724 -2.8693 H 0 0 0 0 0 0 0.2243 10.0094 -1.6519 H 0 0 0 0 0 0 1.8831 10.0784 -1.1056 H 0 0 0 0 0 0 1.5116 -2.2801 0.4643 H 0 0 0 0 0 0 4.9299 -3.6357 -0.3292 H 0 0 0 0 0 0 5.4354 -6.0306 -0.1951 H 0 0 0 0 0 0 3.6485 -7.6725 0.3606 H 0 0 0 0 0 0 1.3269 -6.8803 0.7830 H 0 0 0 0 0 0 0.7886 -4.4732 0.6442 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 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 34 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 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 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 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 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 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00791178 > -0.272927 > 8.82114e-05 > 1 > ZINC00791178-190 $$$$ ZINC00791180 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.8593 1.7916 -0.7318 C 0 0 0 0 0 0 7.5636 0.3609 -0.3639 C 0 0 0 0 0 0 8.5456 -0.6880 -0.3504 C 0 0 0 0 0 0 8.0521 -1.9126 0.0126 C 0 0 0 0 0 0 8.7306 -3.1052 0.1079 N 0 0 0 0 0 0 10.0004 -3.0011 -0.1658 C 0 0 0 0 0 0 10.6808 -1.7940 -0.4845 N 0 0 0 0 0 0 10.0055 -0.6264 -0.6646 C 0 0 0 0 0 0 10.5505 0.4148 -1.0370 O 0 0 0 0 0 0 12.1394 -1.8276 -0.7627 C 0 0 1 0 0 0 12.5351 -0.8114 -0.7309 H 0 0 0 0 0 0 12.9350 -2.6445 0.2875 C 0 0 0 0 0 0 12.4172 -2.3995 -2.1641 C 0 0 0 0 0 0 11.6129 -3.0637 -2.8184 O 0 0 0 0 0 0 13.6730 -2.1057 -2.5449 O 0 0 0 0 0 0 14.1634 -2.5207 -3.8127 C 0 0 0 0 0 0 15.0921 -1.4196 -4.3373 C 0 0 0 0 0 0 14.8898 -3.8651 -3.6632 C 0 0 0 0 0 0 6.3556 -1.8208 0.3712 S 0 0 0 0 0 0 6.3182 -0.1082 0.0035 C 0 0 0 0 0 0 5.0151 0.5728 0.1899 C 0 0 0 0 0 0 4.9802 1.7310 0.6003 O 0 0 0 0 0 0 3.9333 -0.1318 -0.1884 N 0 0 0 0 0 0 2.5560 0.2163 -0.1338 C 0 0 0 0 0 0 1.6619 -0.5711 -0.8913 C 0 0 0 0 0 0 0.2797 -0.3008 -0.8768 C 0 0 0 0 0 0 -0.2234 0.7572 -0.0971 C 0 0 0 0 0 0 0.6579 1.5413 0.6703 C 0 0 0 0 0 0 2.0404 1.2724 0.6567 C 0 0 0 0 0 0 8.4267 2.2886 0.0550 H 0 0 0 0 0 0 8.4440 1.8543 -1.6495 H 0 0 0 0 0 0 6.9568 2.3776 -0.9018 H 0 0 0 0 0 0 10.6356 -3.8864 -0.1724 H 0 0 0 0 0 0 12.6757 -2.3422 1.3026 H 0 0 0 0 0 0 12.7859 -3.7213 0.2016 H 0 0 0 0 0 0 14.0055 -2.4700 0.1699 H 0 0 0 0 0 0 13.3413 -2.6337 -4.5219 H 0 0 0 0 0 0 15.9327 -1.2535 -3.6630 H 0 0 0 0 0 0 15.4938 -1.6786 -5.3171 H 0 0 0 0 0 0 14.5562 -0.4755 -4.4399 H 0 0 0 0 0 0 15.7177 -3.7931 -2.9575 H 0 0 0 0 0 0 14.2105 -4.6388 -3.3043 H 0 0 0 0 0 0 15.2921 -4.2006 -4.6193 H 0 0 0 0 0 0 4.1420 -1.0310 -0.5903 H 0 0 0 0 0 0 2.0281 -1.3874 -1.4966 H 0 0 0 0 0 0 -0.3952 -0.9058 -1.4645 H 0 0 0 0 0 0 -1.2836 0.9660 -0.0850 H 0 0 0 0 0 0 0.2758 2.3514 1.2742 H 0 0 0 0 0 0 2.6847 1.8869 1.2674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 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 16 17 1 0 0 0 16 18 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 18 42 1 0 0 0 18 43 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 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 49 1 0 0 0 M END > ZINC00791180 > 10_S_7_13_12_11 > 1.9158 > 6.27065e-05 > 1 > 10_S_7_13_12_11 > 10_S_7_13_12_11 > ZINC00791180-191 $$$$ ZINC00791192 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.8637 1.7763 -0.8018 C 0 0 0 0 0 0 7.5665 0.3580 -0.3896 C 0 0 0 0 0 0 8.5463 -0.6923 -0.3487 C 0 0 0 0 0 0 8.0517 -1.9043 0.0532 C 0 0 0 0 0 0 8.7280 -3.0950 0.1814 N 0 0 0 0 0 0 9.9968 -3.0021 -0.1008 C 0 0 0 0 0 0 10.6784 -1.8067 -0.4585 N 0 0 0 0 0 0 10.0048 -0.6436 -0.6709 C 0 0 0 0 0 0 10.5506 0.3845 -1.0771 O 0 0 0 0 0 0 12.1356 -1.8519 -0.7425 C 0 0 1 0 0 0 12.5339 -0.8362 -0.7408 H 0 0 0 0 0 0 12.9346 -2.6417 0.3257 C 0 0 0 0 0 0 12.4048 -2.4635 -2.1286 C 0 0 0 0 0 0 11.5965 -3.1460 -2.7587 O 0 0 0 0 0 0 13.6567 -2.1819 -2.5244 O 0 0 0 0 0 0 14.1353 -2.6361 -3.7825 C 0 0 0 0 0 0 14.8112 -4.0119 -3.6249 C 0 0 0 0 0 0 15.4347 -4.4794 -4.9503 C 0 0 0 0 0 0 16.4233 -3.4378 -5.5006 C 0 0 0 0 0 0 15.7550 -2.0609 -5.6502 C 0 0 0 0 0 0 15.1315 -1.5964 -4.3236 C 0 0 0 0 0 0 6.3570 -1.7978 0.4162 S 0 0 0 0 0 0 6.3217 -0.0969 -0.0029 C 0 0 0 0 0 0 5.0210 0.5924 0.1686 C 0 0 0 0 0 0 4.9904 1.7624 0.5442 O 0 0 0 0 0 0 3.9360 -0.1207 -0.1838 N 0 0 0 0 0 0 2.5596 0.2321 -0.1338 C 0 0 0 0 0 0 1.6605 -0.5756 -0.8636 C 0 0 0 0 0 0 0.2791 -0.3018 -0.8512 C 0 0 0 0 0 0 -0.2183 0.7803 -0.1016 C 0 0 0 0 0 0 0.6681 1.5850 0.6383 C 0 0 0 0 0 0 2.0499 1.3126 0.6269 C 0 0 0 0 0 0 8.4357 2.2954 -0.0327 H 0 0 0 0 0 0 8.4445 1.8099 -1.7234 H 0 0 0 0 0 0 6.9617 2.3590 -0.9854 H 0 0 0 0 0 0 10.6299 -3.8888 -0.0837 H 0 0 0 0 0 0 12.6810 -2.3112 1.3334 H 0 0 0 0 0 0 12.7829 -3.7201 0.2699 H 0 0 0 0 0 0 14.0049 -2.4729 0.1981 H 0 0 0 0 0 0 13.3117 -2.7180 -4.4944 H 0 0 0 0 0 0 15.5837 -3.9572 -2.8568 H 0 0 0 0 0 0 14.0835 -4.7482 -3.2816 H 0 0 0 0 0 0 14.6445 -4.6561 -5.6816 H 0 0 0 0 0 0 15.9408 -5.4347 -4.8072 H 0 0 0 0 0 0 16.8146 -3.7683 -6.4638 H 0 0 0 0 0 0 17.2820 -3.3580 -4.8322 H 0 0 0 0 0 0 14.9821 -2.1106 -6.4187 H 0 0 0 0 0 0 16.4850 -1.3276 -5.9950 H 0 0 0 0 0 0 14.6277 -0.6396 -4.4659 H 0 0 0 0 0 0 15.9203 -1.4244 -3.5901 H 0 0 0 0 0 0 4.1410 -1.0321 -0.5594 H 0 0 0 0 0 0 2.0224 -1.4105 -1.4457 H 0 0 0 0 0 0 -0.3997 -0.9225 -1.4177 H 0 0 0 0 0 0 -1.2780 0.9919 -0.0912 H 0 0 0 0 0 0 0.2903 2.4137 1.2193 H 0 0 0 0 0 0 2.6982 1.9436 1.2161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 23 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 22 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 36 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 12 1 0 0 0 10 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00791192 > 10_S_7_13_12_11 > 10.8789 > 0.000122483 > 1 > 10_S_7_13_12_11 > 10_S_7_13_12_11 > ZINC00791192-192 $$$$ ZINC00791236 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4073 3.0267 -0.7951 C 0 0 0 0 0 0 4.0155 1.8380 0.0435 C 0 0 0 0 0 0 4.9152 0.7810 0.4150 C 0 0 0 0 0 0 4.3414 -0.2009 1.1778 C 0 0 0 0 0 0 4.9304 -1.3396 1.6762 N 0 0 0 0 0 0 6.1956 -1.4390 1.3808 C 0 0 0 0 0 0 6.9558 -0.4730 0.6664 N 0 0 0 0 0 0 6.3655 0.6125 0.0962 C 0 0 0 0 0 0 6.9769 1.4150 -0.6125 O 0 0 0 0 0 0 8.3992 -0.7170 0.4153 C 0 0 1 0 0 0 8.8713 0.2146 0.0999 H 0 0 0 0 0 0 9.1606 -1.1921 1.6793 C 0 0 0 0 0 0 8.5926 -1.7497 -0.7089 C 0 0 0 0 0 0 7.7227 -2.5305 -1.0960 O 0 0 0 0 0 0 9.8514 -1.6944 -1.1785 O 0 0 0 0 0 0 10.2753 -2.5578 -2.2250 C 0 0 0 0 0 0 10.0861 -1.8527 -3.5758 C 0 0 0 0 0 0 11.7421 -2.9204 -1.9656 C 0 0 0 0 0 0 2.6678 0.1453 1.4851 S 0 0 0 0 0 0 2.7497 1.6268 0.5527 C 0 0 0 0 0 0 1.5082 2.4348 0.4964 C 0 0 0 0 0 0 1.5750 3.6622 0.4804 O 0 0 0 0 0 0 0.3663 1.7333 0.4039 N 0 0 0 0 0 0 -0.9872 2.1583 0.3472 C 0 0 0 0 0 0 -1.4016 3.5121 0.3402 C 0 0 0 0 0 0 -2.7701 3.8329 0.2815 C 0 0 0 0 0 0 -3.7314 2.8084 0.2295 C 0 0 0 0 0 0 -3.3258 1.4607 0.2362 C 0 0 0 0 0 0 -1.9500 1.1243 0.2952 C 0 0 0 0 0 0 -1.4751 -0.1733 0.3062 O 0 0 0 0 0 0 -2.4178 -1.2344 0.2631 C 0 0 0 0 0 0 5.0300 3.7179 -0.2272 H 0 0 0 0 0 0 4.9710 2.7234 -1.6772 H 0 0 0 0 0 0 3.5465 3.5870 -1.1585 H 0 0 0 0 0 0 6.7612 -2.3219 1.6771 H 0 0 0 0 0 0 8.9547 -0.5439 2.5316 H 0 0 0 0 0 0 8.9277 -2.2183 1.9647 H 0 0 0 0 0 0 10.2374 -1.1552 1.5075 H 0 0 0 0 0 0 9.6936 -3.4814 -2.2179 H 0 0 0 0 0 0 9.0360 -1.6151 -3.7492 H 0 0 0 0 0 0 10.6498 -0.9205 -3.6200 H 0 0 0 0 0 0 10.4188 -2.4857 -4.3986 H 0 0 0 0 0 0 11.8548 -3.4235 -1.0050 H 0 0 0 0 0 0 12.1223 -3.5913 -2.7362 H 0 0 0 0 0 0 12.3743 -2.0320 -1.9530 H 0 0 0 0 0 0 0.4706 0.7296 0.3968 H 0 0 0 0 0 0 -0.6924 4.3241 0.3787 H 0 0 0 0 0 0 -3.0789 4.8683 0.2766 H 0 0 0 0 0 0 -4.7819 3.0567 0.1845 H 0 0 0 0 0 0 -4.0925 0.7030 0.1952 H 0 0 0 0 0 0 -3.0842 -1.2114 1.1265 H 0 0 0 0 0 0 -3.0096 -1.2052 -0.6528 H 0 0 0 0 0 0 -1.8881 -2.1868 0.2820 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 20 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 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 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 12 1 0 0 0 10 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 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 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00791236 > 10_S_7_13_12_11 > -3.88721 > 0.000108438 > 1 > 10_S_7_13_12_11 > 10_S_7_13_12_11 > ZINC00791236-193 $$$$ ZINC00791239 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.2781 9.8170 -2.0529 C 0 0 0 0 0 0 -0.0985 8.3682 -2.3729 C 0 0 0 0 0 0 0.1517 7.5611 -1.2354 O 0 0 0 0 0 0 -0.1010 6.2471 -1.2961 C 0 0 0 0 0 0 -0.5792 5.6643 -2.2696 O 0 0 0 0 0 0 0.2480 5.5724 0.0426 C 0 0 1 0 0 0 1.2036 5.9756 0.3807 H 0 0 0 0 0 0 -0.8027 5.9772 1.1079 C 0 0 0 0 0 0 0.3671 4.1006 -0.1190 N 0 0 0 0 0 0 -0.8090 3.3144 -0.2603 C 0 0 0 0 0 0 -0.8422 2.0188 -0.3953 N 0 0 0 0 0 0 0.4059 1.4432 -0.4486 C 0 0 0 0 0 0 1.6247 2.0646 -0.3898 C 0 0 0 0 0 0 1.6057 3.5525 -0.2504 C 0 0 0 0 0 0 2.6413 4.2211 -0.2337 O 0 0 0 0 0 0 2.7457 1.1695 -0.4773 C 0 0 0 0 0 0 2.3363 -0.1425 -0.6095 C 0 0 0 0 0 0 0.5887 -0.2737 -0.6330 S 0 0 0 0 0 0 3.0924 -1.4063 -0.7843 C 0 0 0 0 0 0 4.1676 -1.4009 -1.3801 O 0 0 0 0 0 0 2.5514 -2.4896 -0.2024 N 0 0 0 0 0 0 2.9770 -3.8439 -0.1744 C 0 0 0 0 0 0 4.1716 -4.3200 -0.7667 C 0 0 0 0 0 0 4.5075 -5.6837 -0.6846 C 0 0 0 0 0 0 3.6565 -6.5787 -0.0129 C 0 0 0 0 0 0 2.4677 -6.1115 0.5781 C 0 0 0 0 0 0 2.1179 -4.7399 0.5023 C 0 0 0 0 0 0 0.9696 -4.2071 1.0563 O 0 0 0 0 0 0 0.0762 -5.0853 1.7249 C 0 0 0 0 0 0 4.1860 1.6091 -0.4323 C 0 0 0 0 0 0 -0.3078 10.1992 -1.2169 H 0 0 0 0 0 0 1.3331 9.8982 -1.7902 H 0 0 0 0 0 0 0.0970 10.4631 -2.9119 H 0 0 0 0 0 0 0.4856 8.0056 -3.2203 H 0 0 0 0 0 0 -1.1521 8.3046 -2.6489 H 0 0 0 0 0 0 -0.6495 5.4330 2.0403 H 0 0 0 0 0 0 -0.7128 7.0387 1.3432 H 0 0 0 0 0 0 -1.8313 5.8178 0.7831 H 0 0 0 0 0 0 -1.7337 3.8908 -0.2570 H 0 0 0 0 0 0 1.6771 -2.3359 0.2773 H 0 0 0 0 0 0 4.8486 -3.6625 -1.2894 H 0 0 0 0 0 0 5.4206 -6.0398 -1.1393 H 0 0 0 0 0 0 3.9160 -7.6257 0.0490 H 0 0 0 0 0 0 1.8409 -6.8284 1.0848 H 0 0 0 0 0 0 -0.7777 -4.5172 2.0939 H 0 0 0 0 0 0 -0.3062 -5.8539 1.0519 H 0 0 0 0 0 0 0.5519 -5.5598 2.5843 H 0 0 0 0 0 0 4.4853 2.0638 -1.3767 H 0 0 0 0 0 0 4.3563 2.3424 0.3556 H 0 0 0 0 0 0 4.8702 0.7843 -0.2362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 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 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 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 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00791239 > 6_R_9_4_8_7 > -3.26859 > 6.02477e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC00791239-194 $$$$ ZINC00791367 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3232 -0.6618 0.1426 C 0 0 0 0 0 0 -1.8114 -0.6004 -0.0803 C 0 0 0 0 0 0 -1.3862 0.7362 0.1335 O 0 0 0 0 0 0 -0.0524 1.0427 -0.0436 C 0 0 0 0 0 0 0.9406 0.0797 -0.3486 C 0 0 0 0 0 0 2.2894 0.4565 -0.4758 C 0 0 0 0 0 0 2.6698 1.8078 -0.3326 C 0 0 0 0 0 0 1.6779 2.7698 -0.0485 C 0 0 0 0 0 0 0.3232 2.3946 0.1239 C 0 0 0 0 0 0 -0.6710 3.2880 0.4632 O 0 0 0 0 0 0 -0.2812 4.5491 0.9872 C 0 0 0 0 0 0 4.1398 2.2390 -0.3965 C 0 0 1 0 0 0 4.1884 3.2654 -0.7639 H 0 0 0 0 0 0 4.7922 2.2099 0.9932 C 0 0 0 0 0 0 5.8531 1.4010 1.2649 C 0 0 0 0 0 0 6.3782 0.5701 0.2772 N 0 0 0 0 0 0 5.9451 0.6345 -1.0396 C 0 0 0 0 0 0 4.9136 1.4251 -1.3274 N 0 0 0 0 0 0 4.6867 1.3595 -2.6598 N 0 0 0 0 0 0 5.6230 0.4962 -3.0608 C 0 0 0 0 0 0 6.4465 0.0001 -2.0837 N 0 0 0 0 0 0 6.5888 1.3328 2.5958 C 0 0 0 0 0 0 4.2988 3.1634 1.9771 C 0 0 0 0 0 0 4.5753 4.3617 1.9750 O 0 0 0 0 0 0 3.4719 2.5745 2.8545 N 0 0 0 0 0 0 2.6215 3.1889 3.8052 C 0 0 0 0 0 0 2.9443 4.3931 4.4726 C 0 0 0 0 0 0 2.0429 4.9487 5.3988 C 0 0 0 0 0 0 0.8228 4.3016 5.6664 C 0 0 0 0 0 0 0.5050 3.0950 5.0137 C 0 0 0 0 0 0 1.4055 2.5256 4.0799 C 0 0 0 0 0 0 1.1690 1.3441 3.4070 O 0 0 0 0 0 0 -0.1570 0.8344 3.4089 C 0 0 0 0 0 0 -3.5799 -0.3555 1.1568 H 0 0 0 0 0 0 -3.8444 0.0010 -0.5485 H 0 0 0 0 0 0 -3.7012 -1.6725 -0.0107 H 0 0 0 0 0 0 -1.5759 -0.9176 -1.0974 H 0 0 0 0 0 0 -1.3118 -1.2757 0.6158 H 0 0 0 0 0 0 0.6960 -0.9632 -0.4734 H 0 0 0 0 0 0 3.0271 -0.3049 -0.6837 H 0 0 0 0 0 0 1.9840 3.7981 0.0692 H 0 0 0 0 0 0 -1.1622 5.0699 1.3617 H 0 0 0 0 0 0 0.4158 4.4411 1.8201 H 0 0 0 0 0 0 0.1692 5.1768 0.2177 H 0 0 0 0 0 0 7.1819 -0.0127 0.4588 H 0 0 0 0 0 0 5.7174 0.2119 -4.0991 H 0 0 0 0 0 0 7.4290 0.6382 2.5656 H 0 0 0 0 0 0 6.9818 2.3145 2.8655 H 0 0 0 0 0 0 5.9171 1.0060 3.3908 H 0 0 0 0 0 0 3.2478 1.6083 2.6660 H 0 0 0 0 0 0 3.8786 4.9015 4.2836 H 0 0 0 0 0 0 2.2900 5.8717 5.9031 H 0 0 0 0 0 0 0.1307 4.7286 6.3778 H 0 0 0 0 0 0 -0.4352 2.6215 5.2500 H 0 0 0 0 0 0 -0.4562 0.5002 4.4027 H 0 0 0 0 0 0 -0.8702 1.5756 3.0441 H 0 0 0 0 0 0 -0.2113 -0.0276 2.7445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 18 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 22 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00791367 > 12_S_18_14_7_13 > 26.3322 > 5.46835e-05 > 1 > 12_S_18_14_7_13 > 12_S_18_14_7_13 > ZINC00791367-195 $$$$ ZINC00791372 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.2690 -4.3460 7.3564 C 0 0 0 0 0 0 -2.4177 -3.7393 6.2399 C 0 0 0 0 0 0 -3.0929 -3.9396 5.0080 O 0 0 0 0 0 0 -2.4884 -3.5133 3.8432 C 0 0 0 0 0 0 -1.2601 -2.8079 3.8097 C 0 0 0 0 0 0 -0.7039 -2.3944 2.5862 C 0 0 0 0 0 0 -1.3569 -2.6924 1.3720 C 0 0 0 0 0 0 -2.5803 -3.3928 1.4025 C 0 0 0 0 0 0 -3.1574 -3.7997 2.6311 C 0 0 0 0 0 0 -4.3584 -4.4724 2.7214 O 0 0 0 0 0 0 -5.1204 -4.6574 1.5379 C 0 0 0 0 0 0 -0.7856 -2.2264 0.0311 C 0 0 1 0 0 0 -1.2161 -2.8370 -0.7642 H 0 0 0 0 0 0 -1.1398 -0.7612 -0.2723 C 0 0 0 0 0 0 -0.1687 0.1747 -0.4885 C 0 0 0 0 0 0 1.1785 -0.1771 -0.4296 N 0 0 0 0 0 0 1.5825 -1.4932 -0.2488 C 0 0 0 0 0 0 0.6546 -2.4211 -0.0401 N 0 0 0 0 0 0 1.2906 -3.6117 0.0756 N 0 0 0 0 0 0 2.5676 -3.3538 -0.0472 N 0 0 0 0 0 0 2.8015 -1.9991 -0.2586 N 0 0 0 0 0 0 -0.4019 1.6340 -0.8590 C 0 0 0 0 0 0 -2.5606 -0.4495 -0.3998 C 0 0 0 0 0 0 -3.3146 -1.0381 -1.1720 O 0 0 0 0 0 0 -2.9553 0.4911 0.4773 N 0 0 0 0 0 0 -4.2458 1.0519 0.6703 C 0 0 0 0 0 0 -5.2514 1.0593 -0.3267 C 0 0 0 0 0 0 -6.5019 1.6541 -0.0696 C 0 0 0 0 0 0 -6.7577 2.2521 1.1785 C 0 0 0 0 0 0 -5.7588 2.2586 2.1698 C 0 0 0 0 0 0 -4.5074 1.6650 1.9145 C 0 0 0 0 0 0 -3.4193 -5.4134 7.1933 H 0 0 0 0 0 0 -2.7915 -4.2176 8.3276 H 0 0 0 0 0 0 -4.2505 -3.8733 7.3977 H 0 0 0 0 0 0 -1.4390 -4.2213 6.2218 H 0 0 0 0 0 0 -2.2742 -2.6740 6.4266 H 0 0 0 0 0 0 -0.7236 -2.5683 4.7142 H 0 0 0 0 0 0 0.2317 -1.8537 2.5914 H 0 0 0 0 0 0 -3.0737 -3.5970 0.4643 H 0 0 0 0 0 0 -6.0627 -5.1433 1.7905 H 0 0 0 0 0 0 -5.3582 -3.7049 1.0619 H 0 0 0 0 0 0 -4.6001 -5.2993 0.8259 H 0 0 0 0 0 0 1.9104 0.4917 -0.6199 H 0 0 0 0 0 0 0.5239 2.1369 -1.1418 H 0 0 0 0 0 0 -1.0842 1.7124 -1.7073 H 0 0 0 0 0 0 -0.8318 2.1869 -0.0233 H 0 0 0 0 0 0 -2.2438 0.7959 1.1213 H 0 0 0 0 0 0 -5.0841 0.6195 -1.2987 H 0 0 0 0 0 0 -7.2651 1.6510 -0.8342 H 0 0 0 0 0 0 -7.7187 2.7061 1.3741 H 0 0 0 0 0 0 -5.9536 2.7176 3.1282 H 0 0 0 0 0 0 -3.7557 1.6771 2.6902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 18 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 22 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00791372 > 12_S_18_14_7_13 > 38.364 > 7.5506e-05 > 1 > 12_S_18_14_7_13 > 12_S_18_14_7_13 > ZINC00791372-196 $$$$ ZINC00792003 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3754 13.4230 10.4213 C 0 0 0 0 0 0 -0.4031 12.0890 9.6735 C 0 0 0 0 0 0 0.2269 12.2702 8.4139 O 0 0 0 0 0 0 0.3061 11.1926 7.5594 C 0 0 0 0 0 0 0.9211 11.4121 6.3123 C 0 0 0 0 0 0 1.0484 10.3716 5.3728 C 0 0 0 0 0 0 0.5504 9.0804 5.6666 C 0 0 0 0 0 0 -0.0560 8.8540 6.9198 C 0 0 0 0 0 0 -0.1823 9.8973 7.8575 C 0 0 0 0 0 0 0.6559 7.9705 4.7836 N 0 0 0 0 0 0 0.8865 7.9536 3.4588 C 0 0 0 0 0 0 1.0278 8.9554 2.7625 O 0 0 0 0 0 0 0.9520 6.5687 2.8037 C 0 0 0 0 0 0 2.3185 6.3364 2.1412 C 0 0 0 0 0 0 2.3984 4.9455 1.4917 C 0 0 0 0 0 0 1.2759 4.7099 0.5616 N 0 0 0 0 0 0 -0.0750 5.0277 1.0661 C 0 0 0 0 0 0 -0.1270 6.4177 1.7205 C 0 0 0 0 0 0 1.4344 3.4384 -0.6048 S 0 0 0 0 0 0 2.8191 3.4607 -1.0977 O 0 0 0 0 0 0 0.2981 3.5442 -1.5313 O 0 0 0 0 0 0 1.2139 1.9660 0.3935 C 0 0 0 0 0 0 -0.0775 1.4320 0.5748 C 0 0 0 0 0 0 -0.2500 0.2798 1.3692 C 0 0 0 0 0 0 0.8658 -0.3324 1.9744 C 0 0 0 0 0 0 2.1563 0.2017 1.7856 C 0 0 0 0 0 0 2.3333 1.3538 0.9919 C 0 0 0 0 0 0 0.6976 -1.4346 2.7397 F 0 0 0 0 0 0 0.6491 13.7625 10.5744 H 0 0 0 0 0 0 -0.9031 14.1947 9.8603 H 0 0 0 0 0 0 -0.8499 13.3340 11.3985 H 0 0 0 0 0 0 -1.4364 11.7649 9.5397 H 0 0 0 0 0 0 0.1222 11.3309 10.2565 H 0 0 0 0 0 0 1.3027 12.3940 6.0735 H 0 0 0 0 0 0 1.5392 10.5911 4.4366 H 0 0 0 0 0 0 -0.4386 7.8772 7.1757 H 0 0 0 0 0 0 -0.6584 9.6777 8.8003 H 0 0 0 0 0 0 0.4944 7.0702 5.2027 H 0 0 0 0 0 0 0.7960 5.8042 3.5657 H 0 0 0 0 0 0 3.1194 6.4470 2.8735 H 0 0 0 0 0 0 2.4982 7.0987 1.3800 H 0 0 0 0 0 0 2.3984 4.1667 2.2547 H 0 0 0 0 0 0 3.3428 4.8563 0.9522 H 0 0 0 0 0 0 -0.7886 4.9937 0.2412 H 0 0 0 0 0 0 -0.3800 4.2589 1.7765 H 0 0 0 0 0 0 -1.1175 6.5881 2.1444 H 0 0 0 0 0 0 0.0073 7.1813 0.9513 H 0 0 0 0 0 0 -0.9238 1.9080 0.1008 H 0 0 0 0 0 0 -1.2349 -0.1396 1.5142 H 0 0 0 0 0 0 3.0069 -0.2771 2.2481 H 0 0 0 0 0 0 3.3177 1.7704 0.8346 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00792003 > -6.48637 > 8.94508e-05 > 1 > ZINC00792003-197 $$$$ ZINC00792736 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3468 0.0068 -1.4462 C 0 0 0 0 0 0 0.1332 1.4076 -0.8538 C 0 0 0 0 0 0 -0.4353 2.3843 -1.8955 C 0 0 0 0 0 0 -0.6415 3.7893 -1.3011 C 0 0 0 0 0 0 0.5966 4.3013 -0.6837 N 0 0 0 0 0 0 1.2302 3.3980 0.2966 C 0 0 0 0 0 0 1.4377 1.9863 -0.2832 C 0 0 0 0 0 0 1.5600 5.4724 -1.5283 S 0 0 0 0 0 0 0.6350 6.3911 -2.2086 O 0 0 0 0 0 0 2.5620 5.9824 -0.5810 O 0 0 0 0 0 0 2.4023 4.4966 -2.7733 C 0 0 0 0 0 0 3.6320 3.8850 -2.4683 C 0 0 0 0 0 0 4.2829 3.0996 -3.4399 C 0 0 0 0 0 0 3.7059 2.9275 -4.7229 C 0 0 0 0 0 0 2.4882 3.5760 -5.0273 C 0 0 0 0 0 0 1.8342 4.3566 -4.0535 C 0 0 0 0 0 0 4.3168 2.1620 -5.7506 N 0 0 0 0 0 0 5.1799 1.1377 -5.6362 C 0 0 0 0 0 0 5.5742 0.6669 -4.5709 O 0 0 0 0 0 0 5.6167 0.5601 -6.9532 C 0 0 0 0 0 0 4.6331 0.1324 -7.8748 C 0 0 0 0 0 0 5.0002 -0.4347 -9.1087 C 0 0 0 0 0 0 6.3623 -0.5813 -9.4319 C 0 0 0 0 0 0 7.3477 -0.1570 -8.5213 C 0 0 0 0 0 0 6.9926 0.4144 -7.2718 C 0 0 0 0 0 0 7.9289 0.8660 -6.3629 O 0 0 0 0 0 0 9.2996 0.5750 -6.5943 C 0 0 0 0 0 0 6.8736 -1.2830 -10.9728 S 0 0 0 0 0 0 5.4433 -2.1037 -11.7283 C 0 0 0 0 0 0 0.7266 -0.6849 -0.6935 H 0 0 0 0 0 0 -0.5872 -0.4066 -1.8283 H 0 0 0 0 0 0 1.0631 0.0264 -2.2687 H 0 0 0 0 0 0 -0.5868 1.3214 -0.0383 H 0 0 0 0 0 0 0.2327 2.4387 -2.7549 H 0 0 0 0 0 0 -1.3872 2.0111 -2.2753 H 0 0 0 0 0 0 -1.4196 3.7579 -0.5376 H 0 0 0 0 0 0 -0.9962 4.4811 -2.0659 H 0 0 0 0 0 0 0.5907 3.3445 1.1783 H 0 0 0 0 0 0 2.1789 3.8150 0.6370 H 0 0 0 0 0 0 1.8256 1.3308 0.4976 H 0 0 0 0 0 0 2.2012 2.0106 -1.0599 H 0 0 0 0 0 0 4.0652 4.0178 -1.4875 H 0 0 0 0 0 0 5.2287 2.6442 -3.1830 H 0 0 0 0 0 0 2.0387 3.4739 -6.0044 H 0 0 0 0 0 0 0.8976 4.8472 -4.2760 H 0 0 0 0 0 0 4.0555 2.3854 -6.6968 H 0 0 0 0 0 0 3.5845 0.2193 -7.6288 H 0 0 0 0 0 0 4.2284 -0.7530 -9.7917 H 0 0 0 0 0 0 8.3794 -0.2788 -8.8120 H 0 0 0 0 0 0 9.4690 -0.4975 -6.7001 H 0 0 0 0 0 0 9.6723 1.0910 -7.4799 H 0 0 0 0 0 0 9.8870 0.9180 -5.7427 H 0 0 0 0 0 0 4.6786 -1.3761 -11.9998 H 0 0 0 0 0 0 5.7511 -2.6261 -12.6342 H 0 0 0 0 0 0 5.0131 -2.8333 -11.0417 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00792736 > 20.1651 > 5.94757e-05 > 1 > ZINC00792736-198 $$$$ ZINC00792738 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4424 3.4680 -2.8637 C 0 0 0 0 0 0 -0.5315 3.9172 -1.7114 C 0 0 0 0 0 0 0.2728 5.1734 -2.0816 C 0 0 0 0 0 0 1.1984 5.6168 -0.9334 C 0 0 0 0 0 0 2.0637 4.5124 -0.4751 N 0 0 0 0 0 0 1.3597 3.2598 -0.1411 C 0 0 0 0 0 0 0.4419 2.8048 -1.2905 C 0 0 0 0 0 0 3.7290 4.4612 -0.9626 S 0 0 0 0 0 0 4.2265 5.8447 -0.9712 O 0 0 0 0 0 0 4.3915 3.4312 -0.1486 O 0 0 0 0 0 0 3.6481 3.8774 -2.6550 C 0 0 0 0 0 0 3.7368 2.4985 -2.9233 C 0 0 0 0 0 0 3.6552 2.0386 -4.2526 C 0 0 0 0 0 0 3.4797 2.9526 -5.3151 C 0 0 0 0 0 0 3.4205 4.3405 -5.0356 C 0 0 0 0 0 0 3.5068 4.8010 -3.7069 C 0 0 0 0 0 0 3.4114 2.4217 -6.6293 N 0 0 0 0 0 0 2.8663 2.9494 -7.7378 C 0 0 0 0 0 0 2.3050 4.0432 -7.7828 O 0 0 0 0 0 0 2.9649 2.0847 -9.0050 C 0 0 2 0 0 0 3.6924 2.5880 -9.6420 H 0 0 0 0 0 0 1.5994 1.9838 -9.7116 C 0 0 0 0 0 0 3.4232 0.7797 -8.6328 O 0 0 0 0 0 0 4.0017 -0.0439 -9.5762 C 0 0 0 0 0 0 4.3930 -1.3248 -9.1362 C 0 0 0 0 0 0 4.9979 -2.2400 -10.0191 C 0 0 0 0 0 0 5.2195 -1.8803 -11.3609 C 0 0 0 0 0 0 4.8341 -0.6055 -11.8149 C 0 0 0 0 0 0 4.2293 0.3094 -10.9306 C 0 0 0 0 0 0 -2.0263 2.5901 -2.5855 H 0 0 0 0 0 0 -2.1456 4.2547 -3.1390 H 0 0 0 0 0 0 -0.8643 3.2146 -3.7534 H 0 0 0 0 0 0 -1.1653 4.1578 -0.8562 H 0 0 0 0 0 0 0.8582 4.9849 -2.9809 H 0 0 0 0 0 0 -0.4060 5.9899 -2.3316 H 0 0 0 0 0 0 0.6003 5.9585 -0.0880 H 0 0 0 0 0 0 1.8048 6.4704 -1.2387 H 0 0 0 0 0 0 0.7690 3.4265 0.7603 H 0 0 0 0 0 0 2.0778 2.4778 0.1084 H 0 0 0 0 0 0 -0.1155 1.9210 -0.9774 H 0 0 0 0 0 0 1.0424 2.4958 -2.1457 H 0 0 0 0 0 0 3.8617 1.8042 -2.1050 H 0 0 0 0 0 0 3.7192 0.9775 -4.4457 H 0 0 0 0 0 0 3.3162 5.0694 -5.8260 H 0 0 0 0 0 0 3.4590 5.8575 -3.4864 H 0 0 0 0 0 0 3.7516 1.4807 -6.7706 H 0 0 0 0 0 0 1.6495 1.3696 -10.6093 H 0 0 0 0 0 0 0.8508 1.5428 -9.0530 H 0 0 0 0 0 0 1.2378 2.9687 -10.0098 H 0 0 0 0 0 0 4.2258 -1.6106 -8.1082 H 0 0 0 0 0 0 5.2912 -3.2180 -9.6660 H 0 0 0 0 0 0 5.6833 -2.5809 -12.0407 H 0 0 0 0 0 0 5.0023 -0.3276 -12.8454 H 0 0 0 0 0 0 3.9477 1.2731 -11.3247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00792738 > 20_S_23_18_22_21 > 3.74643 > 0.000134971 > 1 > 20_S_23_18_22_21 > 20_S_23_18_22_21 > ZINC00792738-199 $$$$ ZINC00792746 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.0783 1.5475 -7.4662 C 0 0 0 0 0 0 6.8789 0.6817 -7.6584 C 0 0 0 0 0 0 5.6318 0.6372 -7.1061 C 0 0 0 0 0 0 4.9731 -0.4730 -7.7085 C 0 0 0 0 0 0 5.7620 -1.0140 -8.6264 N 0 0 0 0 0 0 6.9705 -0.3007 -8.5933 O 0 0 0 0 0 0 3.6387 -1.0353 -7.4714 C 0 0 0 0 0 0 3.1821 -1.2733 -6.1560 C 0 0 0 0 0 0 1.8862 -1.7772 -5.9296 C 0 0 0 0 0 0 1.0390 -2.0533 -7.0198 C 0 0 0 0 0 0 1.4903 -1.8302 -8.3348 C 0 0 0 0 0 0 2.7862 -1.3244 -8.5586 C 0 0 0 0 0 0 5.1114 1.5471 -6.0383 C 0 0 0 0 0 0 5.8763 1.9981 -5.1889 O 0 0 0 0 0 0 3.8064 1.8557 -6.1358 N 0 0 0 0 0 0 3.0027 2.6038 -5.2376 C 0 0 0 0 0 0 1.6200 2.3159 -5.2155 C 0 0 0 0 0 0 0.7607 3.0184 -4.3481 C 0 0 0 0 0 0 1.2843 4.0148 -3.5030 C 0 0 0 0 0 0 2.6538 4.3361 -3.5415 C 0 0 0 0 0 0 3.5139 3.6316 -4.4069 C 0 0 0 0 0 0 0.1968 4.8854 -2.3760 S 0 0 0 0 0 0 -1.1771 4.7872 -2.8905 O 0 0 0 0 0 0 0.7933 6.1946 -2.0732 O 0 0 0 0 0 0 0.2760 3.9321 -0.9274 N 0 0 0 0 0 0 1.4595 4.0266 -0.0509 C 0 0 0 0 0 0 2.4002 2.8215 -0.2375 C 0 0 0 0 0 0 1.6560 1.4871 -0.0692 C 0 0 0 0 0 0 0.4660 1.4494 -1.0412 C 0 0 0 0 0 0 -0.4657 2.6594 -0.8454 C 0 0 0 0 0 0 2.5926 0.2869 -0.2727 C 0 0 0 0 0 0 8.4643 1.4475 -6.4517 H 0 0 0 0 0 0 8.8739 1.2753 -8.1598 H 0 0 0 0 0 0 7.8282 2.5953 -7.6300 H 0 0 0 0 0 0 3.8307 -1.0713 -5.3151 H 0 0 0 0 0 0 1.5451 -1.9590 -4.9203 H 0 0 0 0 0 0 0.0464 -2.4460 -6.8486 H 0 0 0 0 0 0 0.8450 -2.0511 -9.1733 H 0 0 0 0 0 0 3.1325 -1.1564 -9.5691 H 0 0 0 0 0 0 3.3101 1.3995 -6.8846 H 0 0 0 0 0 0 1.2075 1.5460 -5.8525 H 0 0 0 0 0 0 -0.2962 2.7962 -4.3171 H 0 0 0 0 0 0 3.0367 5.1168 -2.9003 H 0 0 0 0 0 0 4.5607 3.8987 -4.4212 H 0 0 0 0 0 0 1.1186 4.0724 0.9840 H 0 0 0 0 0 0 1.9923 4.9604 -0.2348 H 0 0 0 0 0 0 3.2151 2.8869 0.4847 H 0 0 0 0 0 0 2.8675 2.8622 -1.2208 H 0 0 0 0 0 0 1.2662 1.4406 0.9490 H 0 0 0 0 0 0 0.8286 1.4215 -2.0683 H 0 0 0 0 0 0 -0.1034 0.5303 -0.8968 H 0 0 0 0 0 0 -0.9449 2.6028 0.1326 H 0 0 0 0 0 0 -1.2730 2.6447 -1.5785 H 0 0 0 0 0 0 3.4197 0.3088 0.4377 H 0 0 0 0 0 0 2.0630 -0.6554 -0.1285 H 0 0 0 0 0 0 3.0188 0.2790 -1.2767 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 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 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00792746 > 4.16278 > 7.91958e-05 > 1 > ZINC00792746-200 $$$$ ZINC00793028 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.1719 -3.6645 1.9977 C 0 0 0 0 0 0 -5.8962 -2.8316 2.0614 C 0 0 0 0 0 0 -5.7972 -1.9727 2.9353 O 0 0 0 0 0 0 -4.8350 -3.1084 1.0516 C 0 0 0 0 0 0 -4.9221 -4.2008 0.1565 C 0 0 0 0 0 0 -3.8909 -4.4440 -0.7702 C 0 0 0 0 0 0 -2.7669 -3.5994 -0.8155 C 0 0 0 0 0 0 -2.6686 -2.4970 0.0581 C 0 0 0 0 0 0 -3.7012 -2.2657 0.9981 C 0 0 0 0 0 0 -1.4993 -1.6956 -0.0238 N 0 0 0 0 0 0 -1.3362 -0.4119 0.3363 C 0 0 0 0 0 0 -2.2345 0.3347 0.7156 O 0 0 0 0 0 0 0.0530 0.1216 0.1435 C 0 0 0 0 0 0 1.1879 -0.6612 0.4515 C 0 0 0 0 0 0 2.4806 -0.1234 0.2981 C 0 0 0 0 0 0 2.6649 1.1985 -0.1573 C 0 0 0 0 0 0 1.5277 1.9898 -0.4650 C 0 0 0 0 0 0 0.2348 1.4472 -0.3048 C 0 0 0 0 0 0 1.6287 3.6923 -1.0576 S 0 0 0 0 0 0 2.8614 3.8841 -1.8343 O 0 0 0 0 0 0 0.3305 4.0498 -1.6499 O 0 0 0 0 0 0 1.7752 4.6046 0.4087 N 0 0 0 0 0 0 0.5709 4.9102 1.1982 C 0 0 0 0 0 0 0.1817 6.3868 1.0293 C 0 0 0 0 0 0 1.0016 7.3497 1.9015 C 0 0 0 0 0 0 2.5176 7.2916 1.6552 C 0 0 0 0 0 0 3.1443 5.9507 2.0744 C 0 0 0 0 0 0 3.1117 4.8696 0.9761 C 0 0 0 0 0 0 4.2909 1.7718 -0.2834 Cl 0 0 0 0 0 0 -7.6220 -3.5953 1.0079 H 0 0 0 0 0 0 -6.9551 -4.7084 2.2212 H 0 0 0 0 0 0 -7.8930 -3.2991 2.7286 H 0 0 0 0 0 0 -5.7702 -4.8697 0.1693 H 0 0 0 0 0 0 -3.9622 -5.2821 -1.4487 H 0 0 0 0 0 0 -1.9877 -3.8027 -1.5358 H 0 0 0 0 0 0 -3.6354 -1.4402 1.6939 H 0 0 0 0 0 0 -0.6987 -2.1189 -0.4623 H 0 0 0 0 0 0 1.0784 -1.6684 0.8288 H 0 0 0 0 0 0 3.3446 -0.7244 0.5432 H 0 0 0 0 0 0 -0.6287 2.0589 -0.5278 H 0 0 0 0 0 0 -0.2514 4.2890 0.8402 H 0 0 0 0 0 0 0.7094 4.6387 2.2446 H 0 0 0 0 0 0 -0.8706 6.5017 1.2921 H 0 0 0 0 0 0 0.2551 6.6711 -0.0220 H 0 0 0 0 0 0 0.7944 7.1546 2.9543 H 0 0 0 0 0 0 0.6540 8.3664 1.7142 H 0 0 0 0 0 0 2.9835 8.0881 2.2364 H 0 0 0 0 0 0 2.7458 7.5090 0.6105 H 0 0 0 0 0 0 2.6923 5.5867 2.9973 H 0 0 0 0 0 0 4.1918 6.1262 2.3228 H 0 0 0 0 0 0 3.5154 3.9394 1.3742 H 0 0 0 0 0 0 3.7780 5.1676 0.1649 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 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00793028 > 17.262 > 5.85314e-05 > 1 > ZINC00793028-201 $$$$ ZINC00793029 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.5601 5.8011 -0.3616 C 0 0 0 0 0 0 4.5942 4.6366 0.4502 O 0 0 0 0 0 0 3.5041 3.7951 0.4277 C 0 0 0 0 0 0 3.5779 2.6342 1.2205 C 0 0 0 0 0 0 2.5127 1.7148 1.2615 C 0 0 0 0 0 0 1.3450 1.9425 0.4959 C 0 0 0 0 0 0 1.2628 3.1102 -0.2911 C 0 0 0 0 0 0 2.3309 4.0274 -0.3304 C 0 0 0 0 0 0 0.2191 1.0751 0.4982 N 0 0 0 0 0 0 0.1325 -0.2059 0.8943 C 0 0 0 0 0 0 1.0775 -0.9051 1.2502 O 0 0 0 0 0 0 -1.2402 -0.8020 0.7828 C 0 0 0 0 0 0 -2.3917 -0.0610 1.1305 C 0 0 0 0 0 0 -3.6659 -0.6559 1.0518 C 0 0 0 0 0 0 -3.8150 -1.9942 0.6329 C 0 0 0 0 0 0 -2.6610 -2.7440 0.2864 C 0 0 0 0 0 0 -1.3864 -2.1441 0.3717 C 0 0 0 0 0 0 -2.7181 -4.4621 -0.2655 S 0 0 0 0 0 0 -3.9733 -4.7187 -0.9855 O 0 0 0 0 0 0 -1.4321 -4.7816 -0.9044 O 0 0 0 0 0 0 -2.7669 -5.3467 1.2242 N 0 0 0 0 0 0 -1.5191 -5.5923 1.9653 C 0 0 0 0 0 0 -1.0769 -7.0542 1.7973 C 0 0 0 0 0 0 -1.8199 -8.0378 2.7143 C 0 0 0 0 0 0 -3.3460 -8.0440 2.5315 C 0 0 0 0 0 0 -4.0090 -6.7243 2.9618 C 0 0 0 0 0 0 -4.0666 -5.6571 1.8511 C 0 0 0 0 0 0 -5.4191 -2.6376 0.5970 Cl 0 0 0 0 0 0 4.4574 5.5482 -1.4177 H 0 0 0 0 0 0 3.7486 6.4680 -0.0678 H 0 0 0 0 0 0 5.4951 6.3487 -0.2438 H 0 0 0 0 0 0 4.4656 2.4469 1.8068 H 0 0 0 0 0 0 2.6165 0.8456 1.8936 H 0 0 0 0 0 0 0.3815 3.3138 -0.8812 H 0 0 0 0 0 0 2.2253 4.9035 -0.9512 H 0 0 0 0 0 0 -0.6291 1.4522 0.1099 H 0 0 0 0 0 0 -2.3081 0.9583 1.4810 H 0 0 0 0 0 0 -4.5422 -0.0863 1.3263 H 0 0 0 0 0 0 -0.5092 -2.7238 0.1185 H 0 0 0 0 0 0 -0.7391 -4.9429 1.5653 H 0 0 0 0 0 0 -1.6249 -5.3130 3.0134 H 0 0 0 0 0 0 -0.0109 -7.1230 2.0169 H 0 0 0 0 0 0 -1.1823 -7.3553 0.7535 H 0 0 0 0 0 0 -1.5772 -7.8208 3.7552 H 0 0 0 0 0 0 -1.4393 -9.0420 2.5240 H 0 0 0 0 0 0 -3.7543 -8.8512 3.1407 H 0 0 0 0 0 0 -3.6085 -8.2840 1.4999 H 0 0 0 0 0 0 -3.5342 -6.3304 3.8607 H 0 0 0 0 0 0 -5.0372 -6.9388 3.2562 H 0 0 0 0 0 0 -4.4903 -4.7386 2.2556 H 0 0 0 0 0 0 -4.7542 -5.9921 1.0727 H 0 0 0 0 0 0 1 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 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00793029 > 15.2291 > 9.12764e-05 > 1 > ZINC00793029-202 $$$$ ZINC00794096 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.5531 2.9783 0.5128 C 0 0 0 0 0 0 -6.2547 1.6064 0.2990 O 0 0 0 0 0 0 -4.9324 1.2213 0.3053 C 0 0 0 0 0 0 -4.6648 -0.1437 0.0842 C 0 0 0 0 0 0 -3.3434 -0.6292 0.0728 C 0 0 0 0 0 0 -2.2621 0.2508 0.2772 C 0 0 0 0 0 0 -2.5230 1.6183 0.5085 C 0 0 0 0 0 0 -3.8448 2.1029 0.5197 C 0 0 0 0 0 0 -1.0068 -0.2391 0.2811 N 0 0 0 0 0 0 0.1862 0.1716 -0.2053 C 0 0 0 0 0 0 1.3587 -0.5819 -0.0002 C 0 0 0 0 0 0 1.3942 -1.7951 0.7284 C 0 0 0 0 0 0 2.6119 -2.4843 0.8854 C 0 0 0 0 0 0 3.7908 -1.9650 0.3207 C 0 0 0 0 0 0 3.7486 -0.7550 -0.3972 C 0 0 0 0 0 0 2.5414 -0.0482 -0.5663 C 0 0 0 0 0 0 2.5329 1.1059 -1.2499 N 0 0 0 0 0 0 1.3720 1.7299 -1.3828 C 0 0 0 0 0 0 0.2100 1.3200 -0.8947 N 0 0 0 0 0 0 1.3746 2.9303 -2.0866 N 0 0 0 0 0 0 0.1827 3.7622 -2.2523 C 0 0 0 0 0 0 0.1604 4.8766 -1.1897 C 0 0 0 0 0 0 1.4091 5.6667 -1.2284 N 0 0 0 0 0 0 2.6474 4.8583 -1.2295 C 0 0 0 0 0 0 2.5784 3.7366 -2.2847 C 0 0 0 0 0 0 1.4080 7.2227 -1.9705 S 0 0 0 0 0 0 0.1416 7.8802 -1.6263 O 0 0 0 0 0 0 2.6940 7.8622 -1.6676 O 0 0 0 0 0 0 1.3768 6.8564 -3.7478 C 0 0 0 0 0 0 -6.2110 3.3126 1.4932 H 0 0 0 0 0 0 -6.1095 3.6080 -0.2596 H 0 0 0 0 0 0 -7.6329 3.1219 0.4745 H 0 0 0 0 0 0 -5.4863 -0.8251 -0.0799 H 0 0 0 0 0 0 -3.1744 -1.6809 -0.1042 H 0 0 0 0 0 0 -1.7080 2.3066 0.6781 H 0 0 0 0 0 0 -3.9946 3.1563 0.6969 H 0 0 0 0 0 0 -0.9684 -1.1995 0.5723 H 0 0 0 0 0 0 0.5029 -2.2039 1.1784 H 0 0 0 0 0 0 2.6442 -3.4116 1.4430 H 0 0 0 0 0 0 4.7270 -2.4915 0.4407 H 0 0 0 0 0 0 4.6491 -0.3480 -0.8303 H 0 0 0 0 0 0 0.1852 4.1863 -3.2549 H 0 0 0 0 0 0 -0.7322 3.1713 -2.1927 H 0 0 0 0 0 0 0.0533 4.4383 -0.1968 H 0 0 0 0 0 0 -0.7044 5.5253 -1.3328 H 0 0 0 0 0 0 2.7808 4.4246 -0.2379 H 0 0 0 0 0 0 3.5158 5.4948 -1.4033 H 0 0 0 0 0 0 3.4839 3.1311 -2.2368 H 0 0 0 0 0 0 2.5624 4.1536 -3.2903 H 0 0 0 0 0 0 0.4680 6.3133 -3.9878 H 0 0 0 0 0 0 1.3809 7.8065 -4.2778 H 0 0 0 0 0 0 2.2636 6.2901 -4.0147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00794096 > -156.762 > 4.90106e-05 > 1 > ZINC00794096-203 $$$$ ZINC00795405 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.2948 9.1083 6.5655 C 0 0 0 0 0 0 4.5007 8.5233 5.8214 C 0 0 0 0 0 0 4.1604 7.3018 5.0251 C 0 0 0 0 0 0 4.0203 7.1738 3.6564 C 0 0 0 0 0 0 3.6400 5.8815 3.2709 N 0 0 0 0 0 0 3.5187 5.0486 4.3005 C 0 0 0 0 0 0 3.8554 5.7940 5.8552 S 0 0 0 0 0 0 3.1437 3.7154 4.0419 N 0 0 0 0 0 0 2.8826 2.7426 4.9268 C 0 0 0 0 0 0 2.9564 2.8645 6.1469 O 0 0 0 0 0 0 2.4464 1.4008 4.3408 C 0 0 0 0 0 0 1.0199 1.3944 4.0476 N 0 0 0 0 0 0 0.0393 0.9600 4.8654 C 0 0 0 0 0 0 -1.1965 1.0413 4.3674 N 0 0 0 0 0 0 -0.9759 1.6012 3.1132 C 0 0 0 0 0 0 0.3404 1.8287 2.9084 C 0 0 0 0 0 0 0.8558 2.4398 1.6864 C 0 0 0 0 0 0 2.0640 2.6667 1.5697 O 0 0 0 0 0 0 -0.0949 2.7329 0.7536 N 0 0 0 0 0 0 -1.4469 2.5076 0.9160 C 0 0 0 0 0 0 -2.2497 2.8015 0.0255 O 0 0 0 0 0 0 -1.8875 1.9518 2.0898 N 0 0 0 0 0 0 -3.3180 1.7099 2.2969 C 0 0 0 0 0 0 0.3328 3.3491 -0.5173 C 0 0 0 0 0 0 4.2025 8.1820 2.6102 C 0 0 0 0 0 0 3.1848 8.4034 1.6578 C 0 0 0 0 0 0 3.3505 9.3722 0.6483 C 0 0 0 0 0 0 4.5396 10.1236 0.5828 C 0 0 0 0 0 0 5.5632 9.9024 1.5242 C 0 0 0 0 0 0 5.3951 8.9330 2.5328 C 0 0 0 0 0 0 2.8752 8.3884 7.2688 H 0 0 0 0 0 0 3.5788 9.9965 7.1302 H 0 0 0 0 0 0 2.5061 9.3947 5.8691 H 0 0 0 0 0 0 5.2829 8.2765 6.5401 H 0 0 0 0 0 0 4.9217 9.2947 5.1786 H 0 0 0 0 0 0 3.0256 3.4858 3.0615 H 0 0 0 0 0 0 2.6616 0.6102 5.0611 H 0 0 0 0 0 0 3.0143 1.1626 3.4413 H 0 0 0 0 0 0 0.2363 0.5657 5.8528 H 0 0 0 0 0 0 -3.8768 2.6440 2.2261 H 0 0 0 0 0 0 -3.7030 1.0274 1.5381 H 0 0 0 0 0 0 -3.5334 1.2724 3.2719 H 0 0 0 0 0 0 0.0082 2.7410 -1.3634 H 0 0 0 0 0 0 1.4110 3.4789 -0.6205 H 0 0 0 0 0 0 -0.1177 4.3369 -0.6273 H 0 0 0 0 0 0 2.2738 7.8245 1.7057 H 0 0 0 0 0 0 2.5658 9.5364 -0.0760 H 0 0 0 0 0 0 4.6682 10.8657 -0.1922 H 0 0 0 0 0 0 6.4791 10.4730 1.4706 H 0 0 0 0 0 0 6.1879 8.7579 3.2452 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 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 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 16 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 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 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00795405 > -12.059 > 0.000146923 > 1 > ZINC00795405-204 $$$$ ZINC00796298 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.7566 6.6990 -0.3476 C 0 0 0 0 0 0 6.5775 5.1940 -0.1264 C 0 0 1 0 0 0 7.1016 4.8983 0.7841 H 0 0 0 0 0 0 5.1043 4.7791 -0.0243 C 0 0 0 0 0 0 4.9394 2.9780 0.1762 S 0 0 0 0 0 0 3.1800 2.8476 0.1745 C 0 0 0 0 0 0 2.3583 3.8995 0.2536 N 0 0 0 0 0 0 1.0959 3.3256 0.1967 C 0 0 0 0 0 0 1.1817 1.9844 0.0964 C 0 0 0 0 0 0 2.5372 1.6573 0.0778 N 0 0 0 0 0 0 3.1367 0.3308 -0.0457 C 0 0 0 0 0 0 3.2376 -0.1871 -1.4856 C 0 0 0 0 0 0 3.0374 0.6877 -2.5830 C 0 0 0 0 0 0 3.1232 0.2207 -3.9059 C 0 0 0 0 0 0 3.4168 -1.1290 -4.1568 C 0 0 0 0 0 0 3.6341 -2.0144 -3.0841 C 0 0 0 0 0 0 3.5511 -1.5514 -1.7425 C 0 0 0 0 0 0 3.7922 -2.4746 -0.6946 C 0 0 0 0 0 0 4.0972 -3.8206 -0.9741 C 0 0 0 0 0 0 4.1691 -4.2670 -2.3052 C 0 0 0 0 0 0 3.9389 -3.3639 -3.3582 C 0 0 0 0 0 0 0.0051 1.1203 0.0160 C 0 0 0 0 0 0 0.1226 -0.1041 -0.0399 O 0 0 0 0 0 0 -1.1861 1.7879 0.0221 N 0 0 0 0 0 0 -1.3182 3.1576 0.1211 C 0 0 0 0 0 0 -2.4314 3.6909 0.1275 O 0 0 0 0 0 0 -0.1851 3.9237 0.2164 N 0 0 0 0 0 0 -0.2894 5.3814 0.3270 C 0 0 0 0 0 0 -2.4336 1.0044 -0.0716 C 0 0 0 0 0 0 7.1586 4.5140 -1.2174 O 0 0 0 0 0 0 6.3320 7.2711 0.4775 H 0 0 0 0 0 0 7.8128 6.9598 -0.4216 H 0 0 0 0 0 0 6.2697 7.0262 -1.2669 H 0 0 0 0 0 0 4.5610 5.0895 -0.9184 H 0 0 0 0 0 0 4.6341 5.2774 0.8247 H 0 0 0 0 0 0 4.1331 0.3375 0.3958 H 0 0 0 0 0 0 2.5491 -0.3574 0.5601 H 0 0 0 0 0 0 2.8159 1.7338 -2.4370 H 0 0 0 0 0 0 2.9652 0.9001 -4.7310 H 0 0 0 0 0 0 3.4807 -1.4796 -5.1766 H 0 0 0 0 0 0 3.7527 -2.1781 0.3413 H 0 0 0 0 0 0 4.2763 -4.5123 -0.1638 H 0 0 0 0 0 0 4.4024 -5.2999 -2.5192 H 0 0 0 0 0 0 3.9990 -3.7126 -4.3788 H 0 0 0 0 0 0 -0.7707 5.7957 -0.5599 H 0 0 0 0 0 0 -0.8891 5.6571 1.1956 H 0 0 0 0 0 0 0.6809 5.8667 0.4325 H 0 0 0 0 0 0 -3.0299 1.1357 0.8325 H 0 0 0 0 0 0 -3.0343 1.3434 -0.9174 H 0 0 0 0 0 0 -2.2887 -0.0687 -0.2046 H 0 0 0 0 0 0 6.9549 3.5928 -1.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 30 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00796298 > 2_S_30_4_1_3 > -8.59637 > 8.20401e-05 > 1 > 2_S_30_4_1_3 > 2_S_30_4_1_3 > ZINC00796298-205 $$$$ ZINC00799663 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.4248 -0.1093 1.8679 C 0 0 0 0 0 0 -1.2988 0.8126 0.9916 C 0 0 0 0 0 0 -0.8857 0.6207 -0.4823 C 0 0 0 0 0 0 -1.2299 2.3038 1.4626 C 0 0 1 0 0 0 -0.1897 2.6099 1.3322 H 0 0 0 0 0 0 -2.0912 3.2631 0.6154 C 0 0 0 0 0 0 -3.2552 3.4840 0.9436 O 0 0 0 0 0 0 -1.4848 3.8130 -0.4506 N 0 0 0 0 0 0 -2.0026 4.7137 -1.4204 C 0 0 0 0 0 0 -3.1537 5.5111 -1.2209 C 0 0 0 0 0 0 -3.5933 6.3910 -2.2281 C 0 0 0 0 0 0 -2.8925 6.5037 -3.4489 C 0 0 0 0 0 0 -1.7368 5.7142 -3.6385 C 0 0 0 0 0 0 -1.2955 4.8317 -2.6343 C 0 0 0 0 0 0 -3.3216 7.3498 -4.4142 N 0 0 0 0 0 0 -2.4398 8.0883 -5.3205 C 0 0 0 0 0 0 -2.8414 7.8638 -6.7901 C 0 0 0 0 0 0 -4.2037 8.2353 -6.9751 O 0 0 0 0 0 0 -5.0741 7.4510 -6.1646 C 0 0 0 0 0 0 -4.7335 7.6407 -4.6726 C 0 0 0 0 0 0 -1.5782 2.5135 2.8870 N 0 0 0 0 0 0 -2.5855 1.9171 3.5853 C 0 0 0 0 0 0 -3.3348 1.0022 3.2456 O 0 0 0 0 0 0 -2.6247 2.5726 4.9159 C 0 0 0 0 0 0 -3.4498 2.3268 6.0259 C 0 0 0 0 0 0 -3.2425 3.1355 7.1700 C 0 0 0 0 0 0 -2.2423 4.1448 7.1763 C 0 0 0 0 0 0 -1.4285 4.3664 6.0385 C 0 0 0 0 0 0 -1.6609 3.5451 4.9228 C 0 0 0 0 0 0 -1.0015 3.5166 3.5965 C 0 0 0 0 0 0 -0.0993 4.2756 3.2396 O 0 0 0 0 0 0 -0.4730 -1.1415 1.5192 H 0 0 0 0 0 0 -0.7451 -0.1214 2.9088 H 0 0 0 0 0 0 0.6218 0.1962 1.8474 H 0 0 0 0 0 0 -2.3304 0.4638 1.0554 H 0 0 0 0 0 0 -0.9030 -0.4346 -0.7577 H 0 0 0 0 0 0 -1.5675 1.1257 -1.1673 H 0 0 0 0 0 0 0.1226 0.9909 -0.6699 H 0 0 0 0 0 0 -0.5427 3.4960 -0.6114 H 0 0 0 0 0 0 -3.7143 5.4760 -0.2994 H 0 0 0 0 0 0 -4.4677 6.9944 -2.0377 H 0 0 0 0 0 0 -1.1861 5.7583 -4.5653 H 0 0 0 0 0 0 -0.4116 4.2386 -2.8154 H 0 0 0 0 0 0 -2.5195 9.1504 -5.0849 H 0 0 0 0 0 0 -1.3916 7.8306 -5.1730 H 0 0 0 0 0 0 -2.6902 6.8226 -7.0798 H 0 0 0 0 0 0 -2.2175 8.4708 -7.4464 H 0 0 0 0 0 0 -4.9970 6.3993 -6.4454 H 0 0 0 0 0 0 -6.1039 7.7538 -6.3549 H 0 0 0 0 0 0 -5.3844 6.9952 -4.0824 H 0 0 0 0 0 0 -4.9457 8.6669 -4.3698 H 0 0 0 0 0 0 -4.2076 1.5561 5.9989 H 0 0 0 0 0 0 -3.8546 2.9844 8.0479 H 0 0 0 0 0 0 -2.1025 4.7523 8.0592 H 0 0 0 0 0 0 -0.6642 5.1309 6.0220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC00799663 > 4_S_21_6_2_5 > 29.6427 > 9.54429e-05 > 1 > 4_S_21_6_2_5 > 4_S_21_6_2_5 > ZINC00799663-206 $$$$ ZINC00799690 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.8873 0.2549 -0.6507 C 0 0 0 0 0 0 2.0958 0.9403 0.4511 C 0 0 0 0 0 0 2.5676 1.0302 1.7095 C 0 0 0 0 0 0 1.8140 1.6932 2.7982 C 0 0 0 0 0 0 2.2536 1.7695 3.9425 O 0 0 0 0 0 0 0.5975 2.2168 2.4562 O 0 0 0 0 0 0 0.0781 2.1466 1.1815 C 0 0 0 0 0 0 0.7816 1.5186 0.1303 C 0 0 0 0 0 0 0.2073 1.4724 -1.1588 C 0 0 0 0 0 0 -1.0563 2.0465 -1.3978 C 0 0 0 0 0 0 -1.7668 2.6777 -0.3476 C 0 0 0 0 0 0 -1.1855 2.7189 0.9349 C 0 0 0 0 0 0 -3.0050 3.2642 -0.4908 O 0 0 0 0 0 0 -3.6198 3.2353 -1.7799 C 0 0 0 0 0 0 -4.9804 3.9347 -1.7230 C 0 0 0 0 0 0 -5.6442 4.0372 -2.7520 O 0 0 0 0 0 0 -5.3479 4.4013 -0.5172 N 0 0 0 0 0 0 -6.5218 5.0932 -0.1129 C 0 0 0 0 0 0 -6.5270 5.6455 1.1843 C 0 0 0 0 0 0 -7.6548 6.3372 1.6651 C 0 0 0 0 0 0 -8.8052 6.4905 0.8610 C 0 0 0 0 0 0 -8.8000 5.9316 -0.4362 C 0 0 0 0 0 0 -7.6748 5.2372 -0.9199 C 0 0 0 0 0 0 -9.8879 7.1572 1.3285 N 0 0 0 0 0 0 -10.7963 7.9231 0.4725 C 0 0 0 0 0 0 -12.1849 7.2661 0.4184 C 0 0 0 0 0 0 -12.7608 7.1025 1.8333 C 0 0 0 0 0 0 -11.7607 6.3523 2.7270 C 0 0 0 0 0 0 -10.3761 7.0239 2.7029 C 0 0 0 0 0 0 3.1035 0.9541 -1.4591 H 0 0 0 0 0 0 3.8385 -0.1273 -0.2786 H 0 0 0 0 0 0 2.3271 -0.5875 -1.0578 H 0 0 0 0 0 0 3.5293 0.6133 1.9684 H 0 0 0 0 0 0 0.7257 0.9980 -1.9783 H 0 0 0 0 0 0 -1.4560 1.9874 -2.3989 H 0 0 0 0 0 0 -1.7156 3.1968 1.7454 H 0 0 0 0 0 0 -2.9981 3.7484 -2.5152 H 0 0 0 0 0 0 -3.7738 2.2073 -2.1113 H 0 0 0 0 0 0 -4.6456 4.2467 0.1918 H 0 0 0 0 0 0 -5.6624 5.5521 1.8244 H 0 0 0 0 0 0 -7.6182 6.7671 2.6544 H 0 0 0 0 0 0 -9.6686 6.0094 -1.0718 H 0 0 0 0 0 0 -7.7302 4.8185 -1.9126 H 0 0 0 0 0 0 -10.8836 8.9322 0.8778 H 0 0 0 0 0 0 -10.3904 8.0450 -0.5322 H 0 0 0 0 0 0 -12.1098 6.2912 -0.0652 H 0 0 0 0 0 0 -12.8587 7.8659 -0.1942 H 0 0 0 0 0 0 -13.7113 6.5698 1.7971 H 0 0 0 0 0 0 -12.9663 8.0849 2.2601 H 0 0 0 0 0 0 -11.6665 5.3211 2.3835 H 0 0 0 0 0 0 -12.1344 6.3040 3.7501 H 0 0 0 0 0 0 -9.6921 6.4374 3.3162 H 0 0 0 0 0 0 -10.4298 8.0139 3.1580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 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 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00799690 > 15.2862 > 9.99331e-05 > 1 > ZINC00799690-207 $$$$ ZINC00800388 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 12.3689 6.0270 2.2558 C 0 0 0 0 0 0 10.8903 5.6920 2.0525 C 0 0 0 0 0 0 10.2459 6.8319 1.5031 O 0 0 0 0 0 0 8.8941 6.7606 1.2471 C 0 0 0 0 0 0 8.2833 7.9151 0.7219 C 0 0 0 0 0 0 6.9066 7.9384 0.4286 C 0 0 0 0 0 0 6.1083 6.7943 0.6633 C 0 0 0 0 0 0 6.7189 5.6329 1.1807 C 0 0 0 0 0 0 8.0962 5.6131 1.4739 C 0 0 0 0 0 0 4.7167 6.7255 0.3826 N 0 0 0 0 0 0 3.8327 7.7061 0.1219 C 0 0 0 0 0 0 4.1063 8.9031 0.0917 O 0 0 0 0 0 0 2.3861 7.2680 -0.1258 C 0 0 0 0 0 0 2.3326 5.8661 -0.3864 O 0 0 0 0 0 0 1.1443 5.2838 -0.5854 C 0 0 0 0 0 0 0.0592 5.8585 -0.5427 O 0 0 0 0 0 0 1.2731 3.7806 -0.8700 C 0 0 1 0 0 0 1.9541 3.6714 -1.7143 H 0 0 0 0 0 0 1.8178 3.0310 0.3517 C 0 0 0 0 0 0 0.6196 2.2506 0.8595 C 0 0 0 0 0 0 0.6830 1.6244 1.9151 O 0 0 0 0 0 0 -0.4324 2.3406 0.0208 N 0 0 0 0 0 0 -0.0589 3.0711 -1.1875 C 0 0 0 0 0 0 -1.7275 1.7410 0.1740 C 0 0 0 0 0 0 -2.5335 1.5056 -0.9661 C 0 0 0 0 0 0 -3.8140 0.9317 -0.8450 C 0 0 0 0 0 0 -4.3276 0.5821 0.4263 C 0 0 0 0 0 0 -3.5334 0.8231 1.5620 C 0 0 0 0 0 0 -2.2533 1.3965 1.4433 C 0 0 0 0 0 0 -5.5666 0.0181 0.6372 O 0 0 0 0 0 0 -6.3896 -0.2326 -0.4922 C 0 0 0 0 0 0 12.8424 6.2896 1.3096 H 0 0 0 0 0 0 12.4869 6.8717 2.9348 H 0 0 0 0 0 0 12.9079 5.1788 2.6776 H 0 0 0 0 0 0 10.4401 5.4239 3.0096 H 0 0 0 0 0 0 10.7969 4.8396 1.3779 H 0 0 0 0 0 0 8.8810 8.7962 0.5403 H 0 0 0 0 0 0 6.4928 8.8469 0.0184 H 0 0 0 0 0 0 6.1359 4.7428 1.3654 H 0 0 0 0 0 0 8.5171 4.7034 1.8729 H 0 0 0 0 0 0 4.3015 5.8070 0.4001 H 0 0 0 0 0 0 1.9844 7.8280 -0.9724 H 0 0 0 0 0 0 1.7907 7.5211 0.7535 H 0 0 0 0 0 0 2.2018 3.6784 1.1413 H 0 0 0 0 0 0 2.6058 2.3333 0.0693 H 0 0 0 0 0 0 -0.8530 3.7551 -1.4914 H 0 0 0 0 0 0 0.0873 2.3620 -2.0031 H 0 0 0 0 0 0 -2.1840 1.7526 -1.9567 H 0 0 0 0 0 0 -4.3841 0.7698 -1.7466 H 0 0 0 0 0 0 -3.9137 0.5668 2.5400 H 0 0 0 0 0 0 -1.6956 1.5727 2.3509 H 0 0 0 0 0 0 -6.6302 0.6898 -1.0225 H 0 0 0 0 0 0 -5.9178 -0.9344 -1.1812 H 0 0 0 0 0 0 -7.3284 -0.6766 -0.1614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 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 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00800388 > 17_S_15_23_19_18 > 0.616737 > 6.87977e-05 > 1 > 17_S_15_23_19_18 > 17_S_15_23_19_18 > ZINC00800388-208 $$$$ ZINC00800443 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.6943 -1.4359 -0.7283 C 0 0 0 0 0 0 -6.3504 -0.8316 -1.1387 C 0 0 0 0 0 0 -5.5882 -0.5989 0.0364 O 0 0 0 0 0 0 -4.3296 -0.0541 -0.0972 C 0 0 0 0 0 0 -3.6002 0.1650 1.0854 C 0 0 0 0 0 0 -2.3062 0.7178 1.0476 C 0 0 0 0 0 0 -1.7007 1.0633 -0.1854 C 0 0 0 0 0 0 -2.4413 0.8500 -1.3731 C 0 0 0 0 0 0 -3.7359 0.2966 -1.3329 C 0 0 0 0 0 0 -0.3892 1.6421 -0.2566 N 0 0 0 0 0 0 0.0654 2.3787 -1.4328 C 0 0 0 0 0 0 1.3864 3.0640 -1.0297 C 0 0 2 0 0 0 2.1142 2.9560 -1.8342 H 0 0 0 0 0 0 1.8491 2.2909 0.2113 C 0 0 0 0 0 0 0.6106 1.5261 0.6410 C 0 0 0 0 0 0 0.6009 0.8875 1.6911 O 0 0 0 0 0 0 1.2615 4.5645 -0.7303 C 0 0 0 0 0 0 0.1816 5.1508 -0.7217 O 0 0 0 0 0 0 2.4465 5.1298 -0.4770 O 0 0 0 0 0 0 2.5065 6.5220 -0.1705 C 0 0 0 0 0 0 3.9494 6.9337 0.1395 C 0 0 0 0 0 0 4.2216 8.1266 0.2468 O 0 0 0 0 0 0 4.8376 5.9355 0.2774 N 0 0 0 0 0 0 6.2281 5.9616 0.5595 C 0 0 0 0 0 0 6.9710 7.1285 0.8638 C 0 0 0 0 0 0 8.3511 7.0363 1.1335 C 0 0 0 0 0 0 8.9975 5.7854 1.1041 C 0 0 0 0 0 0 8.2612 4.6231 0.8051 C 0 0 0 0 0 0 6.8830 4.7135 0.5353 C 0 0 0 0 0 0 6.1745 3.5935 0.2486 F 0 0 0 0 0 0 -7.5518 -2.3771 -0.1969 H 0 0 0 0 0 0 -8.2405 -0.7596 -0.0705 H 0 0 0 0 0 0 -8.3175 -1.6331 -1.6005 H 0 0 0 0 0 0 -6.5174 0.1034 -1.6758 H 0 0 0 0 0 0 -5.8260 -1.5205 -1.8027 H 0 0 0 0 0 0 -4.0418 -0.0925 2.0369 H 0 0 0 0 0 0 -1.8000 0.8776 1.9879 H 0 0 0 0 0 0 -2.0294 1.0985 -2.3390 H 0 0 0 0 0 0 -4.2537 0.1512 -2.2681 H 0 0 0 0 0 0 -0.6987 3.0785 -1.7752 H 0 0 0 0 0 0 0.2490 1.6756 -2.2461 H 0 0 0 0 0 0 2.2005 2.9227 1.0284 H 0 0 0 0 0 0 2.6405 1.5835 -0.0352 H 0 0 0 0 0 0 2.1406 7.1135 -1.0117 H 0 0 0 0 0 0 1.8842 6.7537 0.6960 H 0 0 0 0 0 0 4.4538 5.0124 0.1294 H 0 0 0 0 0 0 6.5097 8.1035 0.9000 H 0 0 0 0 0 0 8.9131 7.9301 1.3648 H 0 0 0 0 0 0 10.0558 5.7175 1.3120 H 0 0 0 0 0 0 8.7494 3.6601 0.7824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 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 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 M END > ZINC00800443 > 12_S_17_11_14_13 > -4.91127 > 0.000133005 > 1 > 12_S_17_11_14_13 > 12_S_17_11_14_13 > ZINC00800443-209 $$$$ ZINC00800450 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.2353 -1.3627 -0.6944 C 0 0 0 0 0 0 -5.7109 -1.4671 -0.5831 C 0 0 0 0 0 0 -5.2201 -2.8692 -0.9796 C 0 0 0 0 0 0 -5.1736 -0.4892 -1.4678 O 0 0 0 0 0 0 -3.8693 -0.0635 -1.3201 C 0 0 0 0 0 0 -2.9909 -0.4786 -0.2909 C 0 0 0 0 0 0 -1.6748 0.0182 -0.2276 C 0 0 0 0 0 0 -1.1949 0.9398 -1.1903 C 0 0 0 0 0 0 -2.0831 1.3598 -2.2089 C 0 0 0 0 0 0 -3.3979 0.8608 -2.2702 C 0 0 0 0 0 0 0.1373 1.4711 -1.1416 N 0 0 0 0 0 0 0.5023 2.7018 -1.8380 C 0 0 0 0 0 0 1.9108 3.0805 -1.3371 C 0 0 2 0 0 0 2.5261 3.3923 -2.1812 H 0 0 0 0 0 0 2.4576 1.7822 -0.7315 C 0 0 0 0 0 0 1.2250 0.9108 -0.5752 C 0 0 0 0 0 0 1.2932 -0.1730 0.0006 O 0 0 0 0 0 0 1.9378 4.2220 -0.3110 C 0 0 0 0 0 0 0.9142 4.7245 0.1466 O 0 0 0 0 0 0 3.1849 4.5780 0.0188 O 0 0 0 0 0 0 3.3815 5.6337 0.9589 C 0 0 0 0 0 0 4.8765 5.8459 1.2173 C 0 0 0 0 0 0 5.2364 6.8370 1.8473 O 0 0 0 0 0 0 5.7057 4.9003 0.7384 N 0 0 0 0 0 0 7.1211 4.7925 0.8147 C 0 0 0 0 0 0 7.6906 3.5523 0.4524 C 0 0 0 0 0 0 9.0861 3.3662 0.4885 C 0 0 0 0 0 0 9.9280 4.4226 0.8824 C 0 0 0 0 0 0 9.3715 5.6654 1.2373 C 0 0 0 0 0 0 7.9761 5.8534 1.2021 C 0 0 0 0 0 0 -7.5710 -1.5546 -1.7138 H 0 0 0 0 0 0 -7.7299 -2.0776 -0.0366 H 0 0 0 0 0 0 -7.5759 -0.3650 -0.4162 H 0 0 0 0 0 0 -5.4489 -1.2459 0.4518 H 0 0 0 0 0 0 -5.5003 -3.1045 -2.0066 H 0 0 0 0 0 0 -4.1364 -2.9558 -0.9102 H 0 0 0 0 0 0 -5.6515 -3.6328 -0.3324 H 0 0 0 0 0 0 -3.2968 -1.1803 0.4684 H 0 0 0 0 0 0 -1.0495 -0.3195 0.5853 H 0 0 0 0 0 0 -1.7747 2.0636 -2.9666 H 0 0 0 0 0 0 -4.0587 1.1903 -3.0585 H 0 0 0 0 0 0 -0.2422 3.4816 -1.6690 H 0 0 0 0 0 0 0.5325 2.5101 -2.9111 H 0 0 0 0 0 0 2.9489 1.9098 0.2343 H 0 0 0 0 0 0 3.1580 1.2936 -1.4084 H 0 0 0 0 0 0 2.9514 6.5639 0.5827 H 0 0 0 0 0 0 2.8938 5.4012 1.9075 H 0 0 0 0 0 0 5.2244 4.1440 0.2774 H 0 0 0 0 0 0 7.0631 2.7274 0.1483 H 0 0 0 0 0 0 9.5116 2.4117 0.2143 H 0 0 0 0 0 0 10.9990 4.2813 0.9112 H 0 0 0 0 0 0 10.0148 6.4801 1.5368 H 0 0 0 0 0 0 7.5900 6.8246 1.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 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 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00800450 > 13_S_18_12_15_14 > -0.153344 > 7.09062e-05 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00800450-210 $$$$ ZINC00800461 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.9562 -5.0637 1.2844 C 0 0 0 0 0 0 7.6357 -6.2729 1.0338 C 0 0 0 0 0 0 7.2810 -7.0589 -0.0784 C 0 0 0 0 0 0 6.2426 -6.6508 -0.9356 C 0 0 0 0 0 0 5.5650 -5.4417 -0.6827 C 0 0 0 0 0 0 5.9128 -4.6370 0.4226 C 0 0 0 0 0 0 5.1973 -3.4728 0.5906 O 0 0 0 0 0 0 5.5332 -2.6274 1.6921 C 0 0 0 0 0 0 4.6335 -1.3889 1.6893 C 0 0 0 0 0 0 4.8496 -0.4893 2.4979 O 0 0 0 0 0 0 3.6531 -1.3805 0.7699 N 0 0 0 0 0 0 2.6579 -0.4037 0.4902 C 0 0 0 0 0 0 2.3634 0.6905 1.3396 C 0 0 0 0 0 0 1.3568 1.6109 0.9901 C 0 0 0 0 0 0 0.6302 1.4538 -0.2039 C 0 0 0 0 0 0 0.8974 0.3437 -1.0452 C 0 0 0 0 0 0 1.9126 -0.5676 -0.6974 C 0 0 0 0 0 0 0.1880 0.1386 -2.2071 O 0 0 0 0 0 0 -1.0215 0.8841 -2.2963 C 0 0 0 0 0 0 -0.7594 2.3406 -1.8825 C 0 0 0 0 0 0 -0.3363 2.3793 -0.5243 O 0 0 0 0 0 0 8.1518 -8.5936 -0.3994 S 0 0 0 0 0 0 8.7483 -9.0647 0.8589 O 0 0 0 0 0 0 7.2836 -9.4646 -1.2049 O 0 0 0 0 0 0 9.4527 -8.0949 -1.4185 N 0 0 0 0 0 0 9.2215 -7.7396 -2.8206 C 0 0 0 0 0 0 10.1578 -6.5585 -3.0876 C 0 0 0 0 0 0 11.2961 -6.7663 -2.0916 C 0 0 0 0 0 0 10.5992 -7.3686 -0.8705 C 0 0 0 0 0 0 7.2544 -4.4868 2.1468 H 0 0 0 0 0 0 8.4269 -6.6067 1.6898 H 0 0 0 0 0 0 5.9708 -7.2703 -1.7780 H 0 0 0 0 0 0 4.7678 -5.1307 -1.3422 H 0 0 0 0 0 0 6.5721 -2.3008 1.6249 H 0 0 0 0 0 0 5.3942 -3.1523 2.6384 H 0 0 0 0 0 0 3.6712 -2.1946 0.1723 H 0 0 0 0 0 0 2.8920 0.8488 2.2672 H 0 0 0 0 0 0 1.1450 2.4474 1.6394 H 0 0 0 0 0 0 2.1075 -1.3999 -1.3571 H 0 0 0 0 0 0 -1.3886 0.8403 -3.3218 H 0 0 0 0 0 0 -1.7837 0.4315 -1.6602 H 0 0 0 0 0 0 0.0000 2.7949 -2.5205 H 0 0 0 0 0 0 -1.6671 2.9351 -1.9865 H 0 0 0 0 0 0 9.4715 -8.5991 -3.4442 H 0 0 0 0 0 0 8.1764 -7.4870 -3.0021 H 0 0 0 0 0 0 9.6421 -5.6222 -2.8695 H 0 0 0 0 0 0 10.5014 -6.5190 -4.1219 H 0 0 0 0 0 0 11.8341 -5.8462 -1.8610 H 0 0 0 0 0 0 12.0137 -7.4824 -2.4949 H 0 0 0 0 0 0 10.2472 -6.5836 -0.2008 H 0 0 0 0 0 0 11.2432 -8.0394 -0.2995 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 22 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00800461 > 18.826 > 9.43173e-05 > 1 > ZINC00800461-211 $$$$ ZINC00800572 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.5378 -2.5748 -1.2216 C 0 0 0 0 0 0 -4.0647 -2.3618 -0.8586 C 0 0 0 0 0 0 -3.3134 -3.7008 -0.7787 C 0 0 0 0 0 0 -3.5096 -1.5465 -1.8857 O 0 0 0 0 0 0 -2.3316 -0.8623 -1.6663 C 0 0 0 0 0 0 -1.6202 -0.8412 -0.4429 C 0 0 0 0 0 0 -0.4242 -0.1078 -0.3212 C 0 0 0 0 0 0 0.0994 0.6223 -1.4162 C 0 0 0 0 0 0 -0.6242 0.6067 -2.6324 C 0 0 0 0 0 0 -1.8191 -0.1279 -2.7514 C 0 0 0 0 0 0 1.3089 1.3880 -1.3156 N 0 0 0 0 0 0 1.6246 2.4576 -2.2584 C 0 0 0 0 0 0 2.8405 3.2037 -1.6736 C 0 0 2 0 0 0 3.5575 3.4127 -2.4677 H 0 0 0 0 0 0 3.4392 2.2166 -0.6641 C 0 0 0 0 0 0 2.3345 1.1957 -0.4614 C 0 0 0 0 0 0 2.4398 0.3182 0.3930 O 0 0 0 0 0 0 2.5049 4.5425 -1.0017 C 0 0 0 0 0 0 1.3509 4.9358 -0.8481 O 0 0 0 0 0 0 3.6009 5.1978 -0.6053 O 0 0 0 0 0 0 3.4642 6.4589 0.0481 C 0 0 0 0 0 0 4.8397 6.9927 0.4618 C 0 0 0 0 0 0 4.9316 8.1391 0.8929 O 0 0 0 0 0 0 5.8742 6.1474 0.3222 N 0 0 0 0 0 0 7.2550 6.3138 0.6040 C 0 0 0 0 0 0 7.8267 7.4626 1.2038 C 0 0 0 0 0 0 9.2145 7.5179 1.4419 C 0 0 0 0 0 0 10.0389 6.4326 1.0870 C 0 0 0 0 0 0 9.4733 5.2880 0.4932 C 0 0 0 0 0 0 8.0876 5.2313 0.2546 C 0 0 0 0 0 0 7.5438 4.1283 -0.3165 F 0 0 0 0 0 0 -5.6389 -3.0690 -2.1883 H 0 0 0 0 0 0 -6.0445 -3.1872 -0.4756 H 0 0 0 0 0 0 -6.0632 -1.6214 -1.2809 H 0 0 0 0 0 0 -4.0422 -1.8497 0.1036 H 0 0 0 0 0 0 -3.3528 -4.2277 -1.7323 H 0 0 0 0 0 0 -2.2625 -3.5635 -0.5263 H 0 0 0 0 0 0 -3.7499 -4.3503 -0.0200 H 0 0 0 0 0 0 -1.9661 -1.3796 0.4249 H 0 0 0 0 0 0 0.0728 -0.1133 0.6373 H 0 0 0 0 0 0 -0.2761 1.1479 -3.4987 H 0 0 0 0 0 0 -2.3538 -0.1308 -3.6897 H 0 0 0 0 0 0 0.7592 3.1018 -2.4228 H 0 0 0 0 0 0 1.8901 2.0191 -3.2211 H 0 0 0 0 0 0 3.7150 2.6644 0.2917 H 0 0 0 0 0 0 4.3184 1.7180 -1.0717 H 0 0 0 0 0 0 2.9870 7.1822 -0.6156 H 0 0 0 0 0 0 2.8436 6.3655 0.9412 H 0 0 0 0 0 0 5.6283 5.2492 -0.0705 H 0 0 0 0 0 0 7.2269 8.3121 1.4926 H 0 0 0 0 0 0 9.6453 8.3973 1.8995 H 0 0 0 0 0 0 11.1028 6.4775 1.2712 H 0 0 0 0 0 0 10.0987 4.4512 0.2197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC00800572 > 13_S_18_12_15_14 > -7.2549 > 7.31204e-05 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00800572-212 $$$$ ZINC00804699 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.2773 -0.2151 -7.2971 C 0 0 0 0 0 0 -6.3893 0.5427 -6.4885 O 0 0 0 0 0 0 -6.1569 1.8636 -6.8171 C 0 0 0 0 0 0 -6.6090 2.4447 -8.0303 C 0 0 0 0 0 0 -6.3287 3.7883 -8.3405 C 0 0 0 0 0 0 -5.5834 4.5740 -7.4413 C 0 0 0 0 0 0 -5.1264 4.0109 -6.2359 C 0 0 0 0 0 0 -5.4048 2.6620 -5.9156 C 0 0 0 0 0 0 -4.9182 2.1083 -4.6057 C 0 0 0 0 0 0 -5.6939 1.5914 -3.8038 O 0 0 0 0 0 0 -3.5983 2.2662 -4.4052 N 0 0 0 0 0 0 -2.8143 1.8700 -3.2897 C 0 0 0 0 0 0 -1.6006 2.5581 -3.0676 C 0 0 0 0 0 0 -0.7707 2.2076 -1.9841 C 0 0 0 0 0 0 -1.1504 1.1604 -1.1236 C 0 0 0 0 0 0 -2.3405 0.4458 -1.3522 C 0 0 0 0 0 0 -3.1729 0.7999 -2.4322 C 0 0 0 0 0 0 -0.1012 0.7226 0.2616 S 0 0 0 0 0 0 -0.3339 -0.6909 0.5923 O 0 0 0 0 0 0 1.2570 1.2148 -0.0132 O 0 0 0 0 0 0 -0.7411 1.6724 1.5656 N 0 0 0 0 0 0 -0.4358 3.1147 1.6404 C 0 0 0 0 0 0 -1.6301 3.9682 1.1769 C 0 0 0 0 0 0 -2.9053 3.6000 1.9446 C 0 0 0 0 0 0 -3.1898 2.1018 1.7865 C 0 0 0 0 0 0 -1.9872 1.2522 2.2380 C 0 0 0 0 0 0 -6.9201 4.4493 -9.8707 S 0 0 0 0 0 0 -6.7856 6.2569 -9.8009 C 0 0 0 0 0 0 -7.4197 -1.1981 -6.8482 H 0 0 0 0 0 0 -8.2573 0.2588 -7.3686 H 0 0 0 0 0 0 -6.8729 -0.3668 -8.2986 H 0 0 0 0 0 0 -7.1750 1.8752 -8.7509 H 0 0 0 0 0 0 -5.3570 5.6060 -7.6590 H 0 0 0 0 0 0 -4.5743 4.6303 -5.5439 H 0 0 0 0 0 0 -3.1197 2.7581 -5.1417 H 0 0 0 0 0 0 -1.2977 3.3654 -3.7185 H 0 0 0 0 0 0 0.1550 2.7347 -1.8036 H 0 0 0 0 0 0 -2.6087 -0.3683 -0.6946 H 0 0 0 0 0 0 -4.0779 0.2309 -2.5907 H 0 0 0 0 0 0 -0.1836 3.3599 2.6727 H 0 0 0 0 0 0 0.4519 3.3444 1.0499 H 0 0 0 0 0 0 -1.7940 3.8335 0.1079 H 0 0 0 0 0 0 -1.4037 5.0255 1.3190 H 0 0 0 0 0 0 -3.7496 4.1850 1.5786 H 0 0 0 0 0 0 -2.7862 3.8451 3.0007 H 0 0 0 0 0 0 -3.4349 1.8841 0.7474 H 0 0 0 0 0 0 -4.0714 1.8281 2.3674 H 0 0 0 0 0 0 -2.1768 0.1936 2.0563 H 0 0 0 0 0 0 -1.8472 1.3529 3.3148 H 0 0 0 0 0 0 -7.2309 6.6967 -10.6933 H 0 0 0 0 0 0 -7.3105 6.6469 -8.9285 H 0 0 0 0 0 0 -5.7413 6.5657 -9.7557 H 0 0 0 0 0 0 1 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 27 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 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 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00804699 > 18.9723 > 5.42603e-05 > 1 > ZINC00804699-213 $$$$ ZINC00804710 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.4551 0.5460 -7.7533 C 0 0 0 0 0 0 -5.6906 1.9209 -7.2245 C 0 0 0 0 0 0 -5.2879 2.6008 -6.1119 C 0 0 0 0 0 0 -5.9063 3.8820 -6.1878 C 0 0 0 0 0 0 -6.5816 3.9837 -7.3241 N 0 0 0 0 0 0 -6.4618 2.7479 -7.9787 O 0 0 0 0 0 0 -5.8791 5.0127 -5.2534 C 0 0 0 0 0 0 -6.1086 4.8114 -3.8743 C 0 0 0 0 0 0 -6.0447 5.8931 -2.9740 C 0 0 0 0 0 0 -5.7565 7.1869 -3.4489 C 0 0 0 0 0 0 -5.5379 7.3984 -4.8238 C 0 0 0 0 0 0 -5.6008 6.3147 -5.7220 C 0 0 0 0 0 0 -4.4198 2.0602 -5.0194 C 0 0 0 0 0 0 -4.4650 0.8660 -4.7331 O 0 0 0 0 0 0 -3.5844 2.9509 -4.4568 N 0 0 0 0 0 0 -2.7071 2.7705 -3.3567 C 0 0 0 0 0 0 -2.3954 3.9114 -2.5843 C 0 0 0 0 0 0 -1.5255 3.8076 -1.4810 C 0 0 0 0 0 0 -0.9605 2.5610 -1.1524 C 0 0 0 0 0 0 -1.2381 1.4235 -1.9330 C 0 0 0 0 0 0 -2.1110 1.5263 -3.0341 C 0 0 0 0 0 0 0.1323 2.4254 0.2611 S 0 0 0 0 0 0 1.0277 1.2791 0.0474 O 0 0 0 0 0 0 0.6775 3.7593 0.5539 O 0 0 0 0 0 0 -0.9422 2.0094 1.5590 N 0 0 0 0 0 0 -1.7903 3.0509 2.1716 C 0 0 0 0 0 0 -3.2469 2.9516 1.6832 C 0 0 0 0 0 0 -3.8075 1.5401 1.8940 C 0 0 0 0 0 0 -2.9071 0.5156 1.1936 C 0 0 0 0 0 0 -1.4496 0.6276 1.6780 C 0 0 0 0 0 0 -5.8688 -0.2009 -7.0758 H 0 0 0 0 0 0 -5.9235 0.4152 -8.7289 H 0 0 0 0 0 0 -4.3884 0.3508 -7.8595 H 0 0 0 0 0 0 -6.3386 3.8219 -3.5047 H 0 0 0 0 0 0 -6.2243 5.7316 -1.9206 H 0 0 0 0 0 0 -5.7132 8.0194 -2.7606 H 0 0 0 0 0 0 -5.3266 8.3926 -5.1915 H 0 0 0 0 0 0 -5.4358 6.4791 -6.7779 H 0 0 0 0 0 0 -3.6744 3.8978 -4.7893 H 0 0 0 0 0 0 -2.8278 4.8730 -2.8231 H 0 0 0 0 0 0 -1.2886 4.6739 -0.8804 H 0 0 0 0 0 0 -0.7814 0.4780 -1.6788 H 0 0 0 0 0 0 -2.3040 0.6408 -3.6224 H 0 0 0 0 0 0 -1.7539 2.9306 3.2550 H 0 0 0 0 0 0 -1.3827 4.0410 1.9641 H 0 0 0 0 0 0 -3.3068 3.2158 0.6277 H 0 0 0 0 0 0 -3.8628 3.6785 2.2139 H 0 0 0 0 0 0 -4.8249 1.4752 1.5072 H 0 0 0 0 0 0 -3.8611 1.3180 2.9606 H 0 0 0 0 0 0 -2.9568 0.6620 0.1150 H 0 0 0 0 0 0 -3.2789 -0.4929 1.3784 H 0 0 0 0 0 0 -0.8083 -0.0598 1.1248 H 0 0 0 0 0 0 -1.3834 0.3262 2.7240 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 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 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00804710 > 3.03303 > 0.000100815 > 1 > ZINC00804710-214 $$$$ ZINC00804712 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.9556 3.2871 -9.8132 C 0 0 0 0 0 0 -5.0895 4.5257 -8.9926 C 0 0 0 0 0 0 -5.1517 4.7852 -7.6541 C 0 0 0 0 0 0 -5.3280 6.1938 -7.5340 C 0 0 0 0 0 0 -5.2902 6.7514 -8.7361 N 0 0 0 0 0 0 -5.1538 5.7064 -9.6632 O 0 0 0 0 0 0 -5.5109 7.0353 -6.3464 C 0 0 0 0 0 0 -6.4383 6.6728 -5.3446 C 0 0 0 0 0 0 -6.5855 7.4633 -4.1880 C 0 0 0 0 0 0 -5.8093 8.6271 -4.0281 C 0 0 0 0 0 0 -4.8905 9.0020 -5.0272 C 0 0 0 0 0 0 -4.7438 8.2088 -6.1824 C 0 0 0 0 0 0 -5.1058 3.7636 -6.5594 C 0 0 0 0 0 0 -5.5602 2.6407 -6.7597 O 0 0 0 0 0 0 -4.4720 4.1570 -5.4425 N 0 0 0 0 0 0 -4.3183 3.4743 -4.2126 C 0 0 0 0 0 0 -4.8220 2.2614 -3.9548 N 0 0 0 0 0 0 -4.5250 1.8391 -2.6672 N 0 0 0 0 0 0 -3.8109 2.7435 -1.9872 C 0 0 0 0 0 0 -3.4527 4.2187 -2.8797 S 0 0 0 0 0 0 -3.3555 2.5174 -0.5827 C 0 0 0 0 0 0 -1.8461 2.6115 -0.4375 C 0 0 0 0 0 0 -1.0272 1.5848 -0.9440 C 0 0 0 0 0 0 0.3710 1.6723 -0.8229 C 0 0 0 0 0 0 0.9721 2.7898 -0.1917 C 0 0 0 0 0 0 0.1530 3.8231 0.3203 C 0 0 0 0 0 0 -1.2557 3.7253 0.1937 C 0 0 0 0 0 0 0.7923 4.8873 0.9224 O 0 0 0 0 0 0 0.0045 5.9319 1.4718 C 0 0 0 0 0 0 2.3355 2.9392 -0.0421 O 0 0 0 0 0 0 3.1874 1.9166 -0.5350 C 0 0 0 0 0 0 -5.8223 2.6408 -9.6745 H 0 0 0 0 0 0 -4.8765 3.5252 -10.8740 H 0 0 0 0 0 0 -4.0679 2.7257 -9.5231 H 0 0 0 0 0 0 -7.0450 5.7861 -5.4657 H 0 0 0 0 0 0 -7.2998 7.1808 -3.4275 H 0 0 0 0 0 0 -5.9259 9.2384 -3.1442 H 0 0 0 0 0 0 -4.3014 9.9007 -4.9111 H 0 0 0 0 0 0 -4.0408 8.5001 -6.9507 H 0 0 0 0 0 0 -4.0827 5.0839 -5.4594 H 0 0 0 0 0 0 -3.6856 1.5318 -0.2513 H 0 0 0 0 0 0 -3.8476 3.2439 0.0640 H 0 0 0 0 0 0 -1.4688 0.7276 -1.4337 H 0 0 0 0 0 0 0.9629 0.8657 -1.2263 H 0 0 0 0 0 0 -1.9015 4.5017 0.5725 H 0 0 0 0 0 0 0.6612 6.6794 1.9168 H 0 0 0 0 0 0 -0.5883 6.4302 0.7038 H 0 0 0 0 0 0 -0.6548 5.5630 2.2586 H 0 0 0 0 0 0 2.9929 0.9632 -0.0420 H 0 0 0 0 0 0 3.0827 1.7959 -1.6140 H 0 0 0 0 0 0 4.2241 2.1856 -0.3333 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 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 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00804712 > 9.55719 > 8.25335e-05 > 1 > ZINC00804712-215 $$$$ ZINC00805006 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.7115 0.3915 -8.7673 C 0 0 0 0 0 0 -5.1029 0.9915 -7.6335 O 0 0 0 0 0 0 -5.3866 2.3125 -7.3500 C 0 0 0 0 0 0 -6.0429 3.1690 -8.2714 C 0 0 0 0 0 0 -6.2850 4.5210 -7.9578 C 0 0 0 0 0 0 -6.9382 5.3619 -8.8832 C 0 0 0 0 0 0 -7.1801 6.7121 -8.5627 C 0 0 0 0 0 0 -6.7710 7.2255 -7.3168 C 0 0 0 0 0 0 -6.1177 6.3898 -6.3900 C 0 0 0 0 0 0 -5.8717 5.0382 -6.7086 C 0 0 0 0 0 0 -5.2187 4.1971 -5.7890 C 0 0 0 0 0 0 -4.9692 2.8406 -6.0996 C 0 0 0 0 0 0 -4.2857 1.9783 -5.0763 C 0 0 0 0 0 0 -4.7714 0.9076 -4.7160 O 0 0 0 0 0 0 -3.1266 2.4920 -4.6286 N 0 0 0 0 0 0 -2.2201 1.9780 -3.6622 C 0 0 0 0 0 0 -0.9235 2.5308 -3.6327 C 0 0 0 0 0 0 0.0253 2.0842 -2.6934 C 0 0 0 0 0 0 -0.3047 1.0812 -1.7546 C 0 0 0 0 0 0 -1.6074 0.5368 -1.7796 C 0 0 0 0 0 0 -2.5577 0.9792 -2.7192 C 0 0 0 0 0 0 0.6013 0.6502 -0.8453 N 0 0 0 0 0 0 2.0490 0.6582 -1.0577 C 0 0 0 0 0 0 2.7364 1.7160 -0.1730 C 0 0 0 0 0 0 2.3714 1.5348 1.2448 N 0 0 0 0 0 0 0.9190 1.4288 1.4861 C 0 0 0 0 0 0 0.2679 0.3851 0.5553 C 0 0 0 0 0 0 3.4768 0.7690 2.3238 S 0 0 0 0 0 0 4.8276 1.2238 1.9733 O 0 0 0 0 0 0 2.9564 0.9369 3.6859 O 0 0 0 0 0 0 3.3576 -0.9916 1.8992 C 0 0 0 0 0 0 -6.7970 0.4971 -8.7425 H 0 0 0 0 0 0 -5.3258 0.8136 -9.6959 H 0 0 0 0 0 0 -5.4850 -0.6747 -8.7722 H 0 0 0 0 0 0 -6.3641 2.8076 -9.2355 H 0 0 0 0 0 0 -7.2583 4.9769 -9.8405 H 0 0 0 0 0 0 -7.6821 7.3535 -9.2726 H 0 0 0 0 0 0 -6.9595 8.2606 -7.0711 H 0 0 0 0 0 0 -5.8095 6.7922 -5.4360 H 0 0 0 0 0 0 -4.9224 4.5909 -4.8272 H 0 0 0 0 0 0 -2.8452 3.3348 -5.1015 H 0 0 0 0 0 0 -0.6393 3.3025 -4.3327 H 0 0 0 0 0 0 1.0034 2.5398 -2.6943 H 0 0 0 0 0 0 -1.8924 -0.2425 -1.0895 H 0 0 0 0 0 0 -3.5412 0.5348 -2.6922 H 0 0 0 0 0 0 2.4366 -0.3340 -0.8306 H 0 0 0 0 0 0 2.2928 0.8274 -2.1070 H 0 0 0 0 0 0 2.4322 2.7155 -0.4843 H 0 0 0 0 0 0 3.8194 1.6730 -0.2936 H 0 0 0 0 0 0 0.4682 2.4063 1.3122 H 0 0 0 0 0 0 0.7255 1.1852 2.5313 H 0 0 0 0 0 0 -0.8098 0.4035 0.7176 H 0 0 0 0 0 0 0.5944 -0.6215 0.8140 H 0 0 0 0 0 0 3.6686 -1.1367 0.8696 H 0 0 0 0 0 0 4.0314 -1.5335 2.5596 H 0 0 0 0 0 0 2.3406 -1.3341 2.0617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00805006 > -19.3567 > 0.000154625 > 1 > ZINC00805006-216 $$$$ ZINC00805009 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.2982 6.6619 -8.4678 C 0 0 0 0 0 0 -7.1639 5.2249 -8.9932 C 0 0 0 0 0 0 -6.6615 5.1944 -10.4442 C 0 0 0 0 0 0 -6.2871 4.3769 -8.0818 C 0 0 0 0 0 0 -6.8267 3.2451 -7.4356 C 0 0 0 0 0 0 -6.0201 2.4547 -6.5940 C 0 0 0 0 0 0 -4.6664 2.7896 -6.3763 C 0 0 0 0 0 0 -4.1219 3.9146 -7.0392 C 0 0 0 0 0 0 -4.9289 4.7043 -7.8815 C 0 0 0 0 0 0 -3.8199 1.9294 -5.4826 C 0 0 0 0 0 0 -4.0239 0.7195 -5.4029 O 0 0 0 0 0 0 -2.9246 2.6098 -4.7468 N 0 0 0 0 0 0 -1.9592 2.1266 -3.8228 C 0 0 0 0 0 0 -1.3833 3.0608 -2.9378 C 0 0 0 0 0 0 -0.4085 2.6583 -2.0052 C 0 0 0 0 0 0 0.0156 1.3121 -1.9394 C 0 0 0 0 0 0 -0.5542 0.3812 -2.8353 C 0 0 0 0 0 0 -1.5272 0.7807 -3.7708 C 0 0 0 0 0 0 0.9479 0.9152 -1.0413 N 0 0 0 0 0 0 1.9932 1.7844 -0.5000 C 0 0 0 0 0 0 1.7235 2.1276 0.9778 C 0 0 0 0 0 0 1.5342 0.9023 1.7770 N 0 0 0 0 0 0 0.5519 -0.0426 1.2104 C 0 0 0 0 0 0 0.8406 -0.3294 -0.2776 C 0 0 0 0 0 0 2.8209 0.3123 2.7613 S 0 0 0 0 0 0 3.4953 1.4732 3.3547 O 0 0 0 0 0 0 2.2786 -0.7567 3.6082 O 0 0 0 0 0 0 3.9672 -0.4482 1.5774 C 0 0 0 0 0 0 -6.3378 7.1772 -8.4487 H 0 0 0 0 0 0 -7.9742 7.2467 -9.0920 H 0 0 0 0 0 0 -7.6988 6.6691 -7.4536 H 0 0 0 0 0 0 -8.1640 4.7884 -8.9912 H 0 0 0 0 0 0 -6.6152 4.1708 -10.8177 H 0 0 0 0 0 0 -7.3262 5.7543 -11.1024 H 0 0 0 0 0 0 -5.6647 5.6257 -10.5366 H 0 0 0 0 0 0 -7.8615 2.9718 -7.5841 H 0 0 0 0 0 0 -6.4426 1.5847 -6.1099 H 0 0 0 0 0 0 -3.0798 4.1741 -6.9224 H 0 0 0 0 0 0 -4.4990 5.5599 -8.3817 H 0 0 0 0 0 0 -2.9891 3.6092 -4.8468 H 0 0 0 0 0 0 -1.6906 4.0960 -2.9555 H 0 0 0 0 0 0 -0.0088 3.3974 -1.3282 H 0 0 0 0 0 0 -0.2375 -0.6506 -2.8322 H 0 0 0 0 0 0 -1.9203 0.0342 -4.4444 H 0 0 0 0 0 0 2.9513 1.2764 -0.6009 H 0 0 0 0 0 0 2.0897 2.6975 -1.0881 H 0 0 0 0 0 0 0.8235 2.7373 1.0600 H 0 0 0 0 0 0 2.5379 2.7254 1.3886 H 0 0 0 0 0 0 -0.4434 0.3908 1.3136 H 0 0 0 0 0 0 0.5423 -0.9691 1.7856 H 0 0 0 0 0 0 0.0463 -0.9670 -0.6662 H 0 0 0 0 0 0 1.7638 -0.8964 -0.3904 H 0 0 0 0 0 0 4.3292 0.3080 0.8882 H 0 0 0 0 0 0 4.8040 -0.8500 2.1449 H 0 0 0 0 0 0 3.4638 -1.2564 1.0564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC00805009 > -36.5688 > 8.24717e-05 > 1 > ZINC00805009-217 $$$$ ZINC00805037 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.7563 9.1224 -11.4040 C 0 0 0 0 0 0 -2.8731 9.3306 -10.3975 C 0 0 0 0 0 0 -2.8794 8.5964 -9.1926 C 0 0 0 0 0 0 -3.9041 8.7694 -8.2403 C 0 0 0 0 0 0 -4.9388 9.6989 -8.5095 C 0 0 0 0 0 0 -4.9369 10.4341 -9.7105 C 0 0 0 0 0 0 -3.9097 10.2543 -10.6549 C 0 0 0 0 0 0 -3.9395 11.1731 -12.1172 Cl 0 0 0 0 0 0 -3.8239 8.0083 -7.0955 O 0 0 0 0 0 0 -4.8518 8.1562 -6.1146 C 0 0 0 0 0 0 -4.5775 7.2245 -4.9314 C 0 0 0 0 0 0 -5.3369 7.2410 -3.9653 O 0 0 0 0 0 0 -3.4887 6.4442 -5.0423 N 0 0 0 0 0 0 -2.9471 5.4851 -4.1444 C 0 0 0 0 0 0 -3.6393 4.9735 -3.0219 C 0 0 0 0 0 0 -3.0343 4.0133 -2.1887 C 0 0 0 0 0 0 -1.7298 3.5411 -2.4555 C 0 0 0 0 0 0 -1.0466 4.0490 -3.5819 C 0 0 0 0 0 0 -1.6496 5.0070 -4.4187 C 0 0 0 0 0 0 -1.1408 2.6218 -1.6551 N 0 0 0 0 0 0 0.2640 2.6856 -1.2486 C 0 0 0 0 0 0 0.3685 3.0757 0.2379 C 0 0 0 0 0 0 -0.3642 2.1084 1.0799 N 0 0 0 0 0 0 -1.7724 1.9627 0.6540 C 0 0 0 0 0 0 -1.8647 1.6344 -0.8532 C 0 0 0 0 0 0 0.4779 0.6722 1.5266 S 0 0 0 0 0 0 0.0917 -0.3956 0.5968 O 0 0 0 0 0 0 1.8902 1.0216 1.7223 O 0 0 0 0 0 0 -0.2183 0.3044 3.1611 C 0 0 0 0 0 0 -2.1637 8.7822 -12.3565 H 0 0 0 0 0 0 -1.2213 10.0571 -11.5745 H 0 0 0 0 0 0 -1.0372 8.3792 -11.0592 H 0 0 0 0 0 0 -2.0893 7.8884 -8.9904 H 0 0 0 0 0 0 -5.7466 9.8699 -7.8147 H 0 0 0 0 0 0 -5.7280 11.1415 -9.9108 H 0 0 0 0 0 0 -5.8262 7.9031 -6.5350 H 0 0 0 0 0 0 -4.8880 9.1824 -5.7456 H 0 0 0 0 0 0 -2.9750 6.6115 -5.8957 H 0 0 0 0 0 0 -4.6389 5.2969 -2.7760 H 0 0 0 0 0 0 -3.5873 3.6608 -1.3322 H 0 0 0 0 0 0 -0.0584 3.6927 -3.8301 H 0 0 0 0 0 0 -1.1006 5.3697 -5.2750 H 0 0 0 0 0 0 0.8213 3.4096 -1.8423 H 0 0 0 0 0 0 0.7372 1.7171 -1.4207 H 0 0 0 0 0 0 1.4124 3.1360 0.5465 H 0 0 0 0 0 0 -0.0519 4.0702 0.3902 H 0 0 0 0 0 0 -2.3027 2.8919 0.8639 H 0 0 0 0 0 0 -2.2608 1.1832 1.2381 H 0 0 0 0 0 0 -2.9076 1.5627 -1.1626 H 0 0 0 0 0 0 -1.4412 0.6499 -1.0542 H 0 0 0 0 0 0 -1.2740 0.0701 3.0636 H 0 0 0 0 0 0 0.3144 -0.5527 3.5671 H 0 0 0 0 0 0 -0.0710 1.1696 3.8030 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 9 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00805037 > -38.7399 > 0.000118339 > 1 > ZINC00805037-218 $$$$ ZINC00806100 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.7336 -3.9437 0.6698 C 0 0 0 0 0 0 -4.4317 -2.7156 1.2796 C 0 0 0 0 0 0 -3.2326 -2.0491 0.9675 C 0 0 0 0 0 0 -2.3124 -2.5868 0.0271 C 0 0 0 0 0 0 -2.6245 -3.8439 -0.5648 C 0 0 0 0 0 0 -3.8282 -4.5064 -0.2452 C 0 0 0 0 0 0 -1.6789 -4.5261 -1.5364 C 0 0 0 0 0 0 -0.6010 -3.5855 -2.0692 C 0 0 0 0 0 0 -0.0180 -2.7218 -0.9465 C 0 0 0 0 0 0 -1.0691 -1.9196 -0.2886 N 0 0 0 0 0 0 -0.8879 -0.5769 -0.1243 C 0 0 0 0 0 0 -1.8005 0.2503 -0.1508 O 0 0 0 0 0 0 0.5154 -0.0537 0.0307 C 0 0 0 0 0 0 1.4219 -0.6452 0.9434 C 0 0 0 0 0 0 2.7184 -0.1156 1.1090 C 0 0 0 0 0 0 3.1131 1.0211 0.3759 C 0 0 0 0 0 0 2.2056 1.6208 -0.5179 C 0 0 0 0 0 0 0.9131 1.0930 -0.6910 C 0 0 0 0 0 0 2.6712 3.0971 -1.4157 S 0 0 0 0 0 0 4.0521 3.4626 -1.0681 O 0 0 0 0 0 0 2.2564 2.9254 -2.8143 O 0 0 0 0 0 0 1.6324 4.2876 -0.7425 N 0 0 2 0 0 0 1.7991 4.7216 0.6454 C 0 0 0 0 0 0 0.7057 4.1034 1.5396 C 0 0 0 0 0 0 0.8206 4.6087 2.9865 C 0 0 0 0 0 0 0.7856 6.1445 3.0478 C 0 0 0 0 0 0 1.8770 6.7601 2.1572 C 0 0 0 0 0 0 1.7650 6.2589 0.7085 C 0 0 0 0 0 0 -5.6540 -4.4567 0.9088 H 0 0 0 0 0 0 -5.1198 -2.2819 1.9907 H 0 0 0 0 0 0 -3.0404 -1.1147 1.4737 H 0 0 0 0 0 0 -4.0608 -5.4581 -0.7009 H 0 0 0 0 0 0 -1.2107 -5.3602 -1.0122 H 0 0 0 0 0 0 -2.2436 -4.9535 -2.3662 H 0 0 0 0 0 0 0.1817 -4.1544 -2.5722 H 0 0 0 0 0 0 -1.0394 -2.9298 -2.8235 H 0 0 0 0 0 0 0.7726 -2.1159 -1.3910 H 0 0 0 0 0 0 0.4586 -3.3535 -0.1960 H 0 0 0 0 0 0 1.1225 -1.5055 1.5266 H 0 0 0 0 0 0 3.4071 -0.5736 1.8049 H 0 0 0 0 0 0 4.1003 1.4431 0.5007 H 0 0 0 0 0 0 0.2302 1.5763 -1.3759 H 0 0 0 0 0 0 0.6694 4.1642 -1.0472 H 0 0 0 0 0 0 2.7770 4.3901 1.0010 H 0 0 0 0 0 0 -0.2826 4.3531 1.1506 H 0 0 0 0 0 0 0.7737 3.0154 1.5348 H 0 0 0 0 0 0 1.7507 4.2462 3.4266 H 0 0 0 0 0 0 0.0125 4.1937 3.5899 H 0 0 0 0 0 0 0.9133 6.4794 4.0781 H 0 0 0 0 0 0 -0.1940 6.5026 2.7276 H 0 0 0 0 0 0 2.8611 6.5073 2.5545 H 0 0 0 0 0 0 1.8072 7.8482 2.1793 H 0 0 0 0 0 0 2.5794 6.6735 0.1120 H 0 0 0 0 0 0 0.8396 6.6316 0.2670 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 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 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 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00806100 > 37.0141 > 7.64734e-05 > 1 > 22_S_19_23_43 > 22_S_19_23_43 > ZINC00806100-219 $$$$ ZINC00806746 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8424 -4.5368 16.0808 C 0 0 0 0 0 0 1.8878 -3.7731 14.7535 C 0 0 0 0 0 0 2.9248 -4.3840 13.7968 C 0 0 0 0 0 0 0.5837 -3.8664 14.1897 O 0 0 0 0 0 0 0.1880 -2.9835 13.2056 C 0 0 0 0 0 0 0.9619 -1.8985 12.7292 C 0 0 0 0 0 0 0.4641 -1.0511 11.7204 C 0 0 0 0 0 0 -0.8214 -1.2543 11.1629 C 0 0 0 0 0 0 -1.5863 -2.3470 11.6391 C 0 0 0 0 0 0 -1.0864 -3.1922 12.6475 C 0 0 0 0 0 0 -1.2974 -0.3828 10.1258 N 0 0 0 0 0 0 -0.3898 0.4618 9.3533 C 0 0 0 0 0 0 -1.2188 1.0734 8.2068 C 0 0 2 0 0 0 -1.0264 2.1453 8.1483 H 0 0 0 0 0 0 -2.6772 0.8200 8.6101 C 0 0 0 0 0 0 -2.5776 -0.1439 9.7776 C 0 0 0 0 0 0 -3.5918 -0.5791 10.3198 O 0 0 0 0 0 0 -0.9043 0.4209 6.8546 C 0 0 0 0 0 0 -0.9675 -0.8008 6.7515 O 0 0 0 0 0 0 -0.5951 1.2536 5.8464 N 0 0 0 0 0 0 -0.2444 0.9247 4.5100 C 0 0 0 0 0 0 -0.5214 1.8773 3.5081 C 0 0 0 0 0 0 -0.1770 1.6202 2.1686 C 0 0 0 0 0 0 0.4587 0.4136 1.8203 C 0 0 0 0 0 0 0.7600 -0.5476 2.8142 C 0 0 0 0 0 0 0.4100 -0.2794 4.1572 C 0 0 0 0 0 0 1.4551 -1.8253 2.4879 C 0 0 0 0 0 0 1.8654 -2.6143 3.3367 O 0 0 0 0 0 0 1.6627 -2.1641 1.0158 C 0 0 0 0 0 0 1.5741 -5.5821 15.9257 H 0 0 0 0 0 0 2.8071 -4.5080 16.5875 H 0 0 0 0 0 0 1.1014 -4.1017 16.7520 H 0 0 0 0 0 0 2.1410 -2.7387 14.9868 H 0 0 0 0 0 0 2.6877 -5.4257 13.5791 H 0 0 0 0 0 0 2.9631 -3.8542 12.8457 H 0 0 0 0 0 0 3.9245 -4.3527 14.2301 H 0 0 0 0 0 0 1.9466 -1.6926 13.1170 H 0 0 0 0 0 0 1.0925 -0.2382 11.3914 H 0 0 0 0 0 0 -2.5632 -2.5679 11.2358 H 0 0 0 0 0 0 -1.6888 -4.0183 12.9955 H 0 0 0 0 0 0 0.4560 -0.1256 8.9892 H 0 0 0 0 0 0 0.0048 1.2518 9.9930 H 0 0 0 0 0 0 -3.1670 1.7355 8.9407 H 0 0 0 0 0 0 -3.2830 0.3777 7.8171 H 0 0 0 0 0 0 -0.6854 2.2364 6.0442 H 0 0 0 0 0 0 -1.0100 2.8088 3.7543 H 0 0 0 0 0 0 -0.4003 2.3518 1.4053 H 0 0 0 0 0 0 0.7152 0.2475 0.7843 H 0 0 0 0 0 0 0.6549 -1.0115 4.9149 H 0 0 0 0 0 0 2.3528 -1.4569 0.5574 H 0 0 0 0 0 0 0.7133 -2.1369 0.4820 H 0 0 0 0 0 0 2.0818 -3.1655 0.9190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00806746 > 13_S_18_12_15_14 > 11.1665 > 8.42459e-05 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00806746-220 $$$$ ZINC00806840 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.4936 7.7952 -2.7447 C 0 0 0 0 0 0 8.2055 7.2313 -2.1363 C 0 0 0 0 0 0 7.1909 8.3502 -1.8493 C 0 0 0 0 0 0 7.6739 6.3191 -3.0914 O 0 0 0 0 0 0 6.7525 5.3673 -2.7045 C 0 0 0 0 0 0 6.3069 5.1609 -1.3770 C 0 0 0 0 0 0 5.3624 4.1574 -1.0856 C 0 0 0 0 0 0 4.8415 3.3254 -2.1058 C 0 0 0 0 0 0 5.2863 3.5432 -3.4325 C 0 0 0 0 0 0 6.2298 4.5470 -3.7209 C 0 0 0 0 0 0 3.8695 2.3199 -1.7820 N 0 0 0 0 0 0 3.1019 2.3629 -0.5401 C 0 0 0 0 0 0 2.0179 1.2730 -0.6507 C 0 0 2 0 0 0 1.9937 0.6851 0.2678 H 0 0 0 0 0 0 2.4749 0.3964 -1.8243 C 0 0 0 0 0 0 3.5875 1.1979 -2.4741 C 0 0 0 0 0 0 4.1473 0.7875 -3.4891 O 0 0 0 0 0 0 0.6280 1.8652 -0.9194 C 0 0 0 0 0 0 0.4772 2.6194 -1.8763 O 0 0 0 0 0 0 -0.3449 1.5084 -0.0675 N 0 0 0 0 0 0 -1.7024 1.8976 -0.0724 C 0 0 0 0 0 0 -2.4679 1.3968 0.9025 N 0 0 0 0 0 0 -3.7704 1.8713 0.7589 C 0 0 0 0 0 0 -4.8704 1.5700 1.5903 C 0 0 0 0 0 0 -6.1463 2.1142 1.3425 C 0 0 0 0 0 0 -6.3438 2.9775 0.2480 C 0 0 0 0 0 0 -5.2661 3.2972 -0.5995 C 0 0 0 0 0 0 -3.9959 2.7485 -0.3435 C 0 0 0 0 0 0 -2.4942 2.9795 -1.2337 S 0 0 0 0 0 0 9.2936 8.3098 -3.6850 H 0 0 0 0 0 0 9.9742 8.5027 -2.0690 H 0 0 0 0 0 0 10.2060 6.9960 -2.9506 H 0 0 0 0 0 0 8.4835 6.7177 -1.2158 H 0 0 0 0 0 0 6.9285 8.8819 -2.7642 H 0 0 0 0 0 0 6.2667 7.9622 -1.4228 H 0 0 0 0 0 0 7.5972 9.0769 -1.1458 H 0 0 0 0 0 0 6.6702 5.7613 -0.5586 H 0 0 0 0 0 0 5.0551 4.0389 -0.0583 H 0 0 0 0 0 0 4.9072 2.9564 -4.2559 H 0 0 0 0 0 0 6.5554 4.6933 -4.7403 H 0 0 0 0 0 0 2.6787 3.3586 -0.3905 H 0 0 0 0 0 0 3.7613 2.1513 0.3023 H 0 0 0 0 0 0 2.8733 -0.5578 -1.4806 H 0 0 0 0 0 0 1.6898 0.1931 -2.5548 H 0 0 0 0 0 0 -0.0949 0.8790 0.6765 H 0 0 0 0 0 0 -4.7194 0.9084 2.4288 H 0 0 0 0 0 0 -6.9743 1.8687 1.9930 H 0 0 0 0 0 0 -7.3245 3.3943 0.0589 H 0 0 0 0 0 0 -5.4048 3.9581 -1.4430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 M END > ZINC00806840 > 13_S_18_12_15_14 > -4.2977 > 5.75882e-05 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00806840-221 $$$$ ZINC00807887 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5907 2.8123 -2.6610 C 0 0 0 0 0 0 -1.9950 2.4416 -1.3100 C 0 0 0 0 0 0 -1.2646 1.3214 -1.0531 C 0 0 0 0 0 0 -0.7333 1.0153 0.3530 C 0 0 2 0 0 0 -1.1578 0.0599 0.6653 H 0 0 0 0 0 0 -1.2026 2.0203 1.2982 N 0 0 0 0 0 0 -1.9121 3.1128 1.0258 C 0 0 0 0 0 0 -2.1958 3.8505 2.0839 N 0 0 0 0 0 0 -1.5948 3.0882 3.0519 C 0 0 0 0 0 0 -0.9917 1.9729 2.6340 N 0 0 0 0 0 0 -2.2745 3.3514 -0.2923 N 0 0 0 0 0 0 0.7916 0.9233 0.3632 C 0 0 0 0 0 0 1.5765 2.0651 0.0923 C 0 0 0 0 0 0 2.9791 1.9656 0.0260 C 0 0 0 0 0 0 3.6209 0.7197 0.2242 C 0 0 0 0 0 0 2.8299 -0.4165 0.5081 C 0 0 0 0 0 0 1.4268 -0.3169 0.5776 C 0 0 0 0 0 0 5.1023 0.5735 0.1351 C 0 0 0 0 0 0 5.6966 -0.4881 0.3293 O 0 0 0 0 0 0 5.7261 1.7199 -0.1955 O 0 0 0 0 0 0 7.1381 1.7304 -0.3087 C 0 0 0 0 0 0 -1.0177 0.3265 -2.0876 C 0 0 0 0 0 0 -1.6481 -0.7232 -2.2016 O 0 0 0 0 0 0 0.0009 0.6988 -2.8784 N 0 0 0 0 0 0 0.6418 -0.0190 -3.9174 C 0 0 0 0 0 0 0.0107 -1.0363 -4.6709 C 0 0 0 0 0 0 0.7166 -1.6978 -5.6922 C 0 0 0 0 0 0 2.0490 -1.3424 -5.9696 C 0 0 0 0 0 0 2.6764 -0.3220 -5.2297 C 0 0 0 0 0 0 1.9760 0.3512 -4.1981 C 0 0 0 0 0 0 2.5190 1.3669 -3.4359 O 0 0 0 0 0 0 3.9195 1.5859 -3.5176 C 0 0 0 0 0 0 -3.1698 3.7353 -2.6153 H 0 0 0 0 0 0 -1.8044 2.9505 -3.4043 H 0 0 0 0 0 0 -3.2560 2.0225 -3.0137 H 0 0 0 0 0 0 -1.6067 3.3624 4.0970 H 0 0 0 0 0 0 -2.8352 4.1727 -0.4642 H 0 0 0 0 0 0 1.1033 3.0220 -0.0759 H 0 0 0 0 0 0 3.5523 2.8560 -0.1878 H 0 0 0 0 0 0 3.2988 -1.3782 0.6643 H 0 0 0 0 0 0 0.8407 -1.2028 0.7776 H 0 0 0 0 0 0 7.4824 2.7289 -0.5773 H 0 0 0 0 0 0 7.6054 1.4511 0.6366 H 0 0 0 0 0 0 7.4712 1.0350 -1.0802 H 0 0 0 0 0 0 0.4976 1.5285 -2.5896 H 0 0 0 0 0 0 -1.0139 -1.3201 -4.4810 H 0 0 0 0 0 0 0.2326 -2.4778 -6.2621 H 0 0 0 0 0 0 2.5899 -1.8511 -6.7545 H 0 0 0 0 0 0 3.6961 -0.0709 -5.4765 H 0 0 0 0 0 0 4.4794 0.6778 -3.2892 H 0 0 0 0 0 0 4.2090 1.9535 -4.5026 H 0 0 0 0 0 0 4.2085 2.3416 -2.7873 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 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 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC00807887 > 4_R_6_3_12_5 > 23.0985 > 0.00011125 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00807887-222 $$$$ ZINC00807891 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 7.0947 3.1846 -2.8071 C 0 0 0 0 0 0 6.4569 3.1709 -1.4249 C 0 0 0 0 0 0 5.4552 3.9957 -1.0122 C 0 0 0 0 0 0 4.9045 3.9351 0.4201 C 0 0 2 0 0 0 5.0090 4.9290 0.8584 H 0 0 0 0 0 0 5.7200 3.0346 1.2279 N 0 0 0 0 0 0 6.6915 2.2300 0.8028 C 0 0 0 0 0 0 7.2487 1.5063 1.7567 N 0 0 0 0 0 0 6.5278 1.9616 2.8300 C 0 0 0 0 0 0 5.5982 2.8832 2.5671 N 0 0 0 0 0 0 7.0145 2.2440 -0.5466 N 0 0 0 0 0 0 3.4210 3.5450 0.4354 C 0 0 0 0 0 0 3.0093 2.1999 0.5487 C 0 0 0 0 0 0 1.6436 1.8672 0.5094 C 0 0 0 0 0 0 0.6598 2.8688 0.3227 C 0 0 0 0 0 0 1.0654 4.2152 0.1797 C 0 0 0 0 0 0 2.4404 4.5446 0.2647 C 0 0 0 0 0 0 0.0765 5.1503 -0.0439 O 0 0 0 0 0 0 0.4653 6.4363 -0.5039 C 0 0 0 0 0 0 -0.6962 2.6164 0.2421 O 0 0 0 0 0 0 -1.2076 1.3348 0.5892 C 0 0 0 0 0 0 -2.6442 1.5579 1.0717 C 0 0 0 0 0 0 -1.1690 0.4038 -0.6329 C 0 0 0 0 0 0 4.9434 5.0508 -1.8756 C 0 0 0 0 0 0 5.2666 6.2338 -1.7840 O 0 0 0 0 0 0 4.0439 4.5743 -2.7493 N 0 0 0 0 0 0 3.1723 5.3049 -3.5924 C 0 0 0 0 0 0 3.5192 6.5421 -4.1827 C 0 0 0 0 0 0 2.5954 7.2142 -5.0038 C 0 0 0 0 0 0 1.3286 6.6510 -5.2434 C 0 0 0 0 0 0 0.9857 5.4125 -4.6677 C 0 0 0 0 0 0 1.9082 4.7268 -3.8399 C 0 0 0 0 0 0 1.6488 3.5086 -3.2465 O 0 0 0 0 0 0 0.2953 3.0849 -3.1713 C 0 0 0 0 0 0 7.9044 2.4590 -2.8930 H 0 0 0 0 0 0 6.3562 2.9490 -3.5744 H 0 0 0 0 0 0 7.5100 4.1697 -3.0265 H 0 0 0 0 0 0 6.6937 1.6018 3.8354 H 0 0 0 0 0 0 7.7773 1.6483 -0.8326 H 0 0 0 0 0 0 3.7347 1.4087 0.6693 H 0 0 0 0 0 0 1.3792 0.8269 0.6077 H 0 0 0 0 0 0 2.7688 5.5683 0.1690 H 0 0 0 0 0 0 -0.4239 7.0032 -0.7785 H 0 0 0 0 0 0 0.9846 6.9962 0.2747 H 0 0 0 0 0 0 1.1007 6.3724 -1.3887 H 0 0 0 0 0 0 -0.6526 0.8996 1.4212 H 0 0 0 0 0 0 -3.2567 2.0115 0.2921 H 0 0 0 0 0 0 -3.1136 0.6196 1.3673 H 0 0 0 0 0 0 -2.6618 2.2248 1.9342 H 0 0 0 0 0 0 -1.5834 -0.5751 -0.3916 H 0 0 0 0 0 0 -1.7513 0.8183 -1.4561 H 0 0 0 0 0 0 -0.1541 0.2496 -0.9964 H 0 0 0 0 0 0 3.7879 3.6048 -2.6320 H 0 0 0 0 0 0 4.4891 6.9868 -4.0135 H 0 0 0 0 0 0 2.8613 8.1620 -5.4492 H 0 0 0 0 0 0 0.6196 7.1673 -5.8744 H 0 0 0 0 0 0 0.0095 5.0050 -4.8800 H 0 0 0 0 0 0 -0.1047 2.8436 -4.1564 H 0 0 0 0 0 0 0.2382 2.1816 -2.5656 H 0 0 0 0 0 0 -0.3349 3.8389 -2.6969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 11 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 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC00807891 > 4_R_6_3_12_5 > 23.9379 > 9.58964e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00807891-223 $$$$ ZINC00810761 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2240 5.4462 11.4419 C 0 0 0 0 0 0 -4.1639 4.8079 10.6098 C 0 0 0 0 0 0 -3.8641 4.5825 9.2522 C 0 0 0 0 0 0 -2.6267 4.9950 8.7206 C 0 0 0 0 0 0 -1.6704 5.6181 9.5649 C 0 0 0 0 0 0 -1.9807 5.8507 10.9185 C 0 0 0 0 0 0 -0.4418 6.0122 9.0885 O 0 0 0 0 0 0 -0.0799 5.4388 7.8355 C 0 0 0 0 0 0 -1.2711 5.5254 6.8600 C 0 0 2 0 0 0 -1.5770 6.5665 6.7453 H 0 0 0 0 0 0 -2.3697 4.7740 7.3873 O 0 0 0 0 0 0 -0.9173 4.9877 5.4652 C 0 0 0 0 0 0 0.1409 5.3132 4.9292 O 0 0 0 0 0 0 -1.8230 4.1614 4.9135 N 0 0 0 0 0 0 -1.7990 3.4996 3.6577 C 0 0 0 0 0 0 -1.0308 3.9502 2.5551 C 0 0 0 0 0 0 -1.0693 3.2535 1.3309 C 0 0 0 0 0 0 -1.8766 2.1082 1.2032 C 0 0 0 0 0 0 -2.6566 1.6610 2.2861 C 0 0 0 0 0 0 -2.6200 2.3596 3.5093 C 0 0 0 0 0 0 -1.9140 1.2150 -0.3501 S 0 0 0 0 0 0 -1.5997 2.1528 -1.4380 O 0 0 0 0 0 0 -3.1345 0.3955 -0.3862 O 0 0 0 0 0 0 -0.5724 0.1340 -0.1863 N 0 0 0 0 0 0 0.7939 0.6290 -0.4298 C 0 0 0 0 0 0 1.4315 -0.0906 -1.6285 C 0 0 0 0 0 0 2.0517 -1.4504 -1.2784 C 0 0 0 0 0 0 1.0497 -2.4709 -0.7205 C 0 0 0 0 0 0 0.4555 -2.0539 0.6346 C 0 0 0 0 0 0 -0.7832 -1.1435 0.5236 C 0 0 0 0 0 0 -3.4541 5.6234 12.4827 H 0 0 0 0 0 0 -5.1168 4.4948 11.0118 H 0 0 0 0 0 0 -4.5898 4.0999 8.6147 H 0 0 0 0 0 0 -1.2565 6.3345 11.5574 H 0 0 0 0 0 0 0.2311 4.4031 7.9819 H 0 0 0 0 0 0 0.7827 5.9816 7.4470 H 0 0 0 0 0 0 -2.5912 3.9458 5.5338 H 0 0 0 0 0 0 -0.4123 4.8332 2.6222 H 0 0 0 0 0 0 -0.4879 3.5939 0.4865 H 0 0 0 0 0 0 -3.2793 0.7859 2.1687 H 0 0 0 0 0 0 -3.2239 2.0062 4.3326 H 0 0 0 0 0 0 0.7467 1.6940 -0.6593 H 0 0 0 0 0 0 1.4024 0.5534 0.4713 H 0 0 0 0 0 0 2.2198 0.5450 -2.0338 H 0 0 0 0 0 0 0.6998 -0.1993 -2.4309 H 0 0 0 0 0 0 2.8659 -1.3088 -0.5666 H 0 0 0 0 0 0 2.5109 -1.8643 -2.1769 H 0 0 0 0 0 0 1.5716 -3.4201 -0.5935 H 0 0 0 0 0 0 0.2541 -2.6603 -1.4428 H 0 0 0 0 0 0 1.2185 -1.6093 1.2741 H 0 0 0 0 0 0 0.1422 -2.9590 1.1566 H 0 0 0 0 0 0 -1.1569 -0.9239 1.5241 H 0 0 0 0 0 0 -1.5848 -1.6844 0.0177 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 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 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 30 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00810761 > 9_S_11_12_8_10 > 16.3843 > 0.000106845 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC00810761-224 $$$$ ZINC00812121 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.3584 1.3553 0.5320 C 0 0 0 0 0 0 0.5178 -0.1416 0.3211 C 0 0 0 0 0 0 0.7193 -0.6313 -0.9838 C 0 0 0 0 0 0 0.8686 -2.0107 -1.2119 C 0 0 0 0 0 0 0.8265 -2.9357 -0.1447 C 0 0 0 0 0 0 0.6275 -2.4315 1.1612 C 0 0 0 0 0 0 0.4610 -1.0464 1.4078 C 0 0 0 0 0 0 0.2703 -0.5065 2.7110 N 0 0 0 0 0 0 -0.1389 -1.1023 3.8442 C 0 0 0 0 0 0 -0.3257 -2.3086 3.9856 O 0 0 0 0 0 0 -0.2799 -0.1733 5.0134 C 0 0 0 0 0 0 -0.8032 1.1286 4.8481 C 0 0 0 0 0 0 -0.9378 1.9965 5.9579 C 0 0 0 0 0 0 -0.5463 1.5424 7.2370 C 0 0 0 0 0 0 -0.0512 0.2311 7.4260 C 0 0 0 0 0 0 0.0762 -0.6199 6.3023 C 0 0 0 0 0 0 0.2829 -0.1452 8.7108 O 0 0 0 0 0 0 0.6616 -1.4938 8.9426 C 0 0 0 0 0 0 -0.6875 2.3853 8.3092 O 0 0 0 0 0 0 0.5275 2.9959 8.7091 C 0 0 0 0 0 0 -1.4245 3.2843 5.8674 O 0 0 0 0 0 0 -2.0018 3.7070 4.6419 C 0 0 0 0 0 0 0.9896 -4.3860 -0.3913 C 0 0 0 0 0 0 1.3764 -4.8534 -1.5855 N 0 0 0 0 0 0 1.4117 -6.1913 -1.4375 N 0 0 0 0 0 0 1.7522 -7.0416 -2.3953 C 0 0 0 0 0 0 1.6692 -8.2737 -1.8751 N 0 0 0 0 0 0 1.2527 -8.1338 -0.5242 N 0 0 0 0 0 0 1.1074 -6.8490 -0.2990 C 0 0 0 0 0 0 0.6772 -5.6226 0.8813 S 0 0 0 0 0 0 2.1500 -6.6757 -3.7850 C 0 0 0 0 0 0 1.1600 1.7409 1.1626 H 0 0 0 0 0 0 0.3920 1.8955 -0.4147 H 0 0 0 0 0 0 -0.5993 1.5757 1.0045 H 0 0 0 0 0 0 0.7599 0.0480 -1.8232 H 0 0 0 0 0 0 1.0187 -2.3569 -2.2246 H 0 0 0 0 0 0 0.6174 -3.1295 1.9823 H 0 0 0 0 0 0 0.4000 0.4874 2.7917 H 0 0 0 0 0 0 -1.1097 1.4474 3.8645 H 0 0 0 0 0 0 0.4503 -1.6280 6.4031 H 0 0 0 0 0 0 1.5880 -1.7423 8.4232 H 0 0 0 0 0 0 0.8332 -1.6400 10.0089 H 0 0 0 0 0 0 -0.1229 -2.1877 8.6373 H 0 0 0 0 0 0 0.9706 3.5617 7.8884 H 0 0 0 0 0 0 0.3339 3.6889 9.5276 H 0 0 0 0 0 0 1.2535 2.2610 9.0585 H 0 0 0 0 0 0 -1.2568 3.7561 3.8470 H 0 0 0 0 0 0 -2.8174 3.0500 4.3362 H 0 0 0 0 0 0 -2.4151 4.7077 4.7672 H 0 0 0 0 0 0 3.0329 -6.0374 -3.7640 H 0 0 0 0 0 0 2.3792 -7.5742 -4.3578 H 0 0 0 0 0 0 1.3370 -6.1428 -4.2772 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 21 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 40 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00812121 > 28.3916 > 6.02503e-05 > 1 > ZINC00812121-225 $$$$ ZINC00812122 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.8264 1.1488 0.5711 C 0 0 0 0 0 0 0.5285 -0.3317 0.3985 C 0 0 0 0 0 0 0.7524 -0.9346 -0.8542 C 0 0 0 0 0 0 0.4833 -2.3016 -1.0451 C 0 0 0 0 0 0 -0.0097 -3.1028 0.0093 C 0 0 0 0 0 0 -0.2263 -2.4868 1.2634 C 0 0 0 0 0 0 0.0245 -1.1080 1.4689 C 0 0 0 0 0 0 -0.1716 -0.4652 2.7231 N 0 0 0 0 0 0 -0.9495 -0.8181 3.7606 C 0 0 0 0 0 0 -1.5838 -1.8676 3.8457 O 0 0 0 0 0 0 -0.9365 0.1564 4.9003 C 0 0 0 0 0 0 -0.8850 1.5485 4.6678 C 0 0 0 0 0 0 -0.8829 2.4613 5.7384 C 0 0 0 0 0 0 -0.9440 1.9671 7.0656 C 0 0 0 0 0 0 -1.0160 0.5737 7.3160 C 0 0 0 0 0 0 -1.0162 -0.3163 6.2259 C 0 0 0 0 0 0 -1.0853 0.0112 8.5721 O 0 0 0 0 0 0 -1.1259 0.8751 9.6981 C 0 0 0 0 0 0 -0.8200 3.7970 5.4056 O 0 0 0 0 0 0 -0.8606 4.7546 6.4537 C 0 0 0 0 0 0 -0.2863 -4.5420 -0.1969 C 0 0 0 0 0 0 0.1020 -5.1764 -1.3108 N 0 0 0 0 0 0 -0.3168 -6.4458 -1.1489 N 0 0 0 0 0 0 -0.1301 -7.4142 -2.0341 C 0 0 0 0 0 0 -0.6806 -8.5245 -1.5245 N 0 0 0 0 0 0 -1.2249 -8.1819 -0.2579 N 0 0 0 0 0 0 -0.9812 -6.9061 -0.0681 C 0 0 0 0 0 0 -1.1639 -5.5402 1.0196 S 0 0 0 0 0 0 0.5651 -7.2740 -3.3457 C 0 0 0 0 0 0 1.6104 1.2978 1.3140 H 0 0 0 0 0 0 1.1643 1.5979 -0.3633 H 0 0 0 0 0 0 -0.0679 1.6847 0.8910 H 0 0 0 0 0 0 1.1316 -0.3522 -1.6816 H 0 0 0 0 0 0 0.6616 -2.7355 -2.0186 H 0 0 0 0 0 0 -0.5793 -3.0951 2.0804 H 0 0 0 0 0 0 0.2803 0.4268 2.8325 H 0 0 0 0 0 0 -0.8616 1.9385 3.6608 H 0 0 0 0 0 0 -0.9406 2.6569 7.8926 H 0 0 0 0 0 0 -1.0771 -1.3800 6.4119 H 0 0 0 0 0 0 -1.1987 0.2774 10.6067 H 0 0 0 0 0 0 -0.2191 1.4768 9.7717 H 0 0 0 0 0 0 -1.9962 1.5320 9.6657 H 0 0 0 0 0 0 -1.7834 4.6763 7.0303 H 0 0 0 0 0 0 -0.0052 4.6501 7.1225 H 0 0 0 0 0 0 -0.8236 5.7568 6.0269 H 0 0 0 0 0 0 1.5929 -6.9474 -3.1896 H 0 0 0 0 0 0 0.5755 -8.2304 -3.8682 H 0 0 0 0 0 0 0.0488 -6.5407 -3.9645 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 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00812122 > 16.7316 > 8.17251e-05 > 1 > ZINC00812122-226 $$$$ ZINC00812608 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.3362 5.6002 1.4735 C 0 0 0 0 0 0 2.8441 5.5141 1.8261 C 0 0 0 0 0 0 1.9981 5.0391 0.6349 C 0 0 0 0 0 0 0.5195 4.8918 1.0365 C 0 0 0 0 0 0 0.3394 3.9588 2.1524 N 0 0 0 0 0 0 1.0817 4.4559 3.3127 C 0 0 0 0 0 0 2.5874 4.5814 3.0200 C 0 0 0 0 0 0 -0.6053 2.9346 2.2534 C 0 0 0 0 0 0 -1.3297 2.7424 3.3583 N 0 0 0 0 0 0 -2.1054 1.6386 3.0389 C 0 0 0 0 0 0 -1.8208 1.1961 1.7921 C 0 0 0 0 0 0 -0.8381 2.0318 1.2604 N 0 0 0 0 0 0 -0.1897 1.9031 -0.0401 C 0 0 0 0 0 0 -1.0763 2.4097 -1.1885 C 0 0 0 0 0 0 -0.1511 2.4918 -2.7469 S 0 0 0 0 0 0 -1.4399 3.0623 -3.8001 C 0 0 0 0 0 0 -2.6765 3.4361 -3.4397 N 0 0 0 0 0 0 -3.2493 3.7880 -4.6444 C 0 0 0 0 0 0 -4.5330 4.2667 -4.9824 C 0 0 0 0 0 0 -4.8498 4.5524 -6.3307 C 0 0 0 0 0 0 -3.8899 4.3637 -7.3516 C 0 0 0 0 0 0 -2.6016 3.8863 -7.0318 C 0 0 0 0 0 0 -2.3110 3.6094 -5.6862 C 0 0 0 0 0 0 -1.1375 3.1406 -5.1315 O 0 0 0 0 0 0 -2.4741 0.0204 1.2167 C 0 0 0 0 0 0 -2.2220 -0.4100 0.0946 O 0 0 0 0 0 0 -3.3785 -0.5484 2.0353 N 0 0 0 0 0 0 -3.8575 -1.3597 1.6837 H 0 0 0 0 0 0 -3.7152 -0.1521 3.2902 C 0 0 0 0 0 0 -4.5657 -0.7813 3.9164 O 0 0 0 0 0 0 -3.0801 0.9457 3.8067 N 0 0 0 0 0 0 -3.3999 1.4122 5.1565 C 0 0 0 0 0 0 4.5049 6.2844 0.6414 H 0 0 0 0 0 0 4.9199 5.9628 2.3201 H 0 0 0 0 0 0 4.7348 4.6259 1.1884 H 0 0 0 0 0 0 2.5064 6.5144 2.1022 H 0 0 0 0 0 0 2.3786 4.0868 0.2641 H 0 0 0 0 0 0 2.0842 5.7464 -0.1909 H 0 0 0 0 0 0 -0.0707 4.5904 0.1759 H 0 0 0 0 0 0 0.1218 5.8644 1.3308 H 0 0 0 0 0 0 0.6701 5.4184 3.6196 H 0 0 0 0 0 0 0.9382 3.7816 4.1586 H 0 0 0 0 0 0 2.9991 3.5915 2.8178 H 0 0 0 0 0 0 3.1024 4.9548 3.9059 H 0 0 0 0 0 0 0.0695 0.8564 -0.2003 H 0 0 0 0 0 0 0.7617 2.4303 -0.0207 H 0 0 0 0 0 0 -1.9361 1.7545 -1.3274 H 0 0 0 0 0 0 -1.4759 3.3987 -0.9665 H 0 0 0 0 0 0 -5.2647 4.4100 -4.2019 H 0 0 0 0 0 0 -5.8360 4.9187 -6.5839 H 0 0 0 0 0 0 -4.1449 4.5858 -8.3799 H 0 0 0 0 0 0 -1.8517 3.7339 -7.7935 H 0 0 0 0 0 0 -3.1626 0.6413 5.8906 H 0 0 0 0 0 0 -2.8464 2.3108 5.4293 H 0 0 0 0 0 0 -4.4629 1.6426 5.2391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 31 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00812608 > -31.0325 > 9.48977e-05 > 1 > ZINC00812608-227 $$$$ ZINC00812608 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.6090 5.6802 0.2991 C 0 0 0 0 0 0 2.4261 5.4748 1.2565 C 0 0 0 0 0 0 1.0953 5.3478 0.4943 C 0 0 0 0 0 0 -0.0809 5.0937 1.4531 C 0 0 0 0 0 0 0.1730 3.9527 2.3342 N 0 0 0 0 0 0 1.4247 4.0209 3.0870 C 0 0 0 0 0 0 2.6254 4.2377 2.1504 C 0 0 0 0 0 0 -0.6646 2.9189 2.4338 C 0 0 0 0 0 0 -2.1917 1.5711 3.2487 C 0 0 0 0 0 0 -1.8184 1.1024 2.0390 C 0 0 0 0 0 0 -0.8543 1.9340 1.5286 N 0 0 0 0 0 0 -0.1133 1.8091 0.2607 C 0 0 0 0 0 0 -0.8999 2.3620 -0.9335 C 0 0 0 0 0 0 0.1015 2.3306 -2.4409 S 0 0 0 0 0 0 -1.0637 3.0363 -3.5552 C 0 0 0 0 0 0 -2.2855 3.5027 -3.2549 N 0 0 0 0 0 0 -2.7496 3.9351 -4.4822 C 0 0 0 0 0 0 -3.9652 4.5306 -4.8812 C 0 0 0 0 0 0 -4.1708 4.8783 -6.2364 C 0 0 0 0 0 0 -3.1678 4.6357 -7.2028 C 0 0 0 0 0 0 -1.9466 4.0416 -6.8218 C 0 0 0 0 0 0 -1.7655 3.7050 -5.4710 C 0 0 0 0 0 0 -0.6729 3.1228 -4.8614 O 0 0 0 0 0 0 -2.4496 -0.1385 1.4998 C 0 0 0 0 0 0 -2.1543 -0.6041 0.4060 O 0 0 0 0 0 0 -3.3658 -0.6850 2.3192 N 0 0 0 0 0 0 -3.8142 -1.5260 1.9890 H 0 0 0 0 0 0 -3.7596 -0.2378 3.5362 C 0 0 0 0 0 0 -4.6118 -0.8498 4.1661 O 0 0 0 0 0 0 -3.1779 0.9021 4.0214 N 0 0 0 0 0 0 -3.5811 1.4150 5.3350 C 0 0 0 0 0 0 3.4733 6.5751 -0.3094 H 0 0 0 0 0 0 4.5448 5.7983 0.8466 H 0 0 0 0 0 0 3.7271 4.8344 -0.3796 H 0 0 0 0 0 0 2.3651 6.3531 1.9014 H 0 0 0 0 0 0 1.1631 4.5427 -0.2377 H 0 0 0 0 0 0 0.9072 6.2565 -0.0797 H 0 0 0 0 0 0 -1.0008 4.9484 0.8855 H 0 0 0 0 0 0 -0.2415 5.9801 2.0690 H 0 0 0 0 0 0 1.3660 4.8416 3.8039 H 0 0 0 0 0 0 1.5754 3.1082 3.6660 H 0 0 0 0 0 0 2.7731 3.3527 1.5297 H 0 0 0 0 0 0 3.5356 4.3484 2.7419 H 0 0 0 0 0 0 0.1253 0.7565 0.1023 H 0 0 0 0 0 0 0.8454 2.3184 0.3607 H 0 0 0 0 0 0 -1.8056 1.7784 -1.1029 H 0 0 0 0 0 0 -1.2081 3.3906 -0.7503 H 0 0 0 0 0 0 -4.7337 4.7176 -4.1473 H 0 0 0 0 0 0 -5.1043 5.3346 -6.5398 H 0 0 0 0 0 0 -3.3379 4.9066 -8.2374 H 0 0 0 0 0 0 -1.1671 3.8473 -7.5438 H 0 0 0 0 0 0 -3.3866 0.6724 6.1118 H 0 0 0 0 0 0 -3.0602 2.3288 5.6179 H 0 0 0 0 0 0 -4.6517 1.6304 5.3498 H 0 0 0 0 0 0 -1.4617 2.7034 3.4937 N 0 3 0 0 0 0 -1.5011 3.3054 4.3049 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 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 11 1 0 0 0 8 55 2 0 0 0 9 30 1 0 0 0 9 10 2 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 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 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 24 25 2 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 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00812608 > -8.82154 > 4.3944e-05 > 1 > ZINC00812608-228 $$$$ ZINC00814440 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.8242 -7.9372 -3.1838 C 0 0 0 0 0 0 -4.1990 -6.5657 -3.0317 C 0 0 0 0 0 0 -5.0177 -5.4161 -3.0116 C 0 0 0 0 0 0 -4.4384 -4.1396 -2.8704 C 0 0 0 0 0 0 -3.0416 -4.0181 -2.7436 C 0 0 0 0 0 0 -2.2178 -5.1605 -2.7641 C 0 0 0 0 0 0 -2.7988 -6.4364 -2.9075 C 0 0 0 0 0 0 -2.3046 -2.3972 -2.5463 S 0 0 0 0 0 0 -3.1841 -1.3831 -3.1432 O 0 0 0 0 0 0 -0.8917 -2.4690 -2.9545 O 0 0 0 0 0 0 -2.3115 -2.1869 -0.8384 N 0 0 0 0 0 0 -1.1272 -2.5210 -0.0427 C 0 0 2 0 0 0 -0.5626 -3.3197 -0.5260 H 0 0 0 0 0 0 -1.7159 -3.0431 1.2875 C 0 0 0 0 0 0 -3.0834 -2.3633 1.4099 C 0 0 0 0 0 0 -3.4468 -2.0953 -0.0392 C 0 0 0 0 0 0 -4.6003 -1.9716 -0.4383 O 0 0 0 0 0 0 -0.1828 -1.3165 0.1193 C 0 0 0 0 0 0 0.0484 -0.8622 1.2382 O 0 0 0 0 0 0 0.3206 -0.8125 -1.0186 N 0 0 0 0 0 0 1.1561 0.3230 -1.1990 C 0 0 0 0 0 0 2.1243 0.6907 -0.2355 C 0 0 0 0 0 0 2.9697 1.7907 -0.4585 C 0 0 0 0 0 0 2.8645 2.5267 -1.6504 C 0 0 0 0 0 0 1.9142 2.1692 -2.6276 C 0 0 0 0 0 0 1.0485 1.0651 -2.4050 C 0 0 0 0 0 0 0.0117 0.6663 -3.4574 C 0 0 0 0 0 0 -0.2338 1.7272 -4.5379 C 0 0 0 0 0 0 1.0829 2.3198 -5.0404 C 0 0 0 0 0 0 1.8374 3.0066 -3.8967 C 0 0 0 0 0 0 -5.7336 -7.8861 -3.7835 H 0 0 0 0 0 0 -4.1382 -8.6279 -3.6752 H 0 0 0 0 0 0 -5.0808 -8.3453 -2.2059 H 0 0 0 0 0 0 -6.0909 -5.5058 -3.1037 H 0 0 0 0 0 0 -5.0558 -3.2519 -2.8494 H 0 0 0 0 0 0 -1.1467 -5.0530 -2.6751 H 0 0 0 0 0 0 -2.1666 -7.3129 -2.9247 H 0 0 0 0 0 0 -1.8453 -4.1247 1.2317 H 0 0 0 0 0 0 -1.0862 -2.8509 2.1574 H 0 0 0 0 0 0 -3.0117 -1.4118 1.9378 H 0 0 0 0 0 0 -3.8243 -2.9904 1.9056 H 0 0 0 0 0 0 -0.0241 -1.2450 -1.8699 H 0 0 0 0 0 0 2.2379 0.1317 0.6813 H 0 0 0 0 0 0 3.7023 2.0661 0.2857 H 0 0 0 0 0 0 3.5188 3.3711 -1.8124 H 0 0 0 0 0 0 0.3579 -0.2533 -3.9303 H 0 0 0 0 0 0 -0.9399 0.4360 -2.9765 H 0 0 0 0 0 0 -0.8069 1.2967 -5.3597 H 0 0 0 0 0 0 -0.8461 2.5285 -4.1217 H 0 0 0 0 0 0 1.6986 1.5201 -5.4545 H 0 0 0 0 0 0 0.9043 3.0273 -5.8506 H 0 0 0 0 0 0 2.8443 3.2672 -4.2251 H 0 0 0 0 0 0 1.3402 3.9438 -3.6434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 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 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00814440 > 12_R_11_18_14_13 > -36.5113 > 0.000116469 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC00814440-229 $$$$ ZINC00814619 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.0262 4.2830 -0.6767 C 0 0 0 0 0 0 0.8172 3.3862 -0.4905 C 0 0 0 0 0 0 -0.3323 3.8862 0.1574 C 0 0 0 0 0 0 -1.4540 3.0560 0.3325 C 0 0 0 0 0 0 -1.4354 1.7263 -0.1252 C 0 0 0 0 0 0 -0.2876 1.2251 -0.7705 C 0 0 0 0 0 0 0.8498 2.0521 -0.9606 C 0 0 0 0 0 0 2.0049 1.6334 -1.5855 O 0 0 0 0 0 0 2.0944 0.2786 -2.0020 C 0 0 0 0 0 0 -2.9207 3.7016 1.1350 S 0 0 0 0 0 0 -3.7124 2.5701 1.6393 O 0 0 0 0 0 0 -2.5199 4.8011 2.0247 O 0 0 0 0 0 0 -3.7954 4.3976 -0.1892 N 0 0 0 0 0 0 -3.3053 5.6732 -0.7488 C 0 0 0 0 0 0 -4.3788 6.3744 -1.5964 C 0 0 0 0 0 0 -4.9362 5.4385 -2.6796 C 0 0 0 0 0 0 -5.5261 4.2062 -1.9772 C 0 0 0 0 0 0 -4.4659 3.4810 -1.1327 C 0 0 0 0 0 0 -5.9963 6.1482 -3.5303 C 0 0 0 0 0 0 -7.0066 6.5899 -2.9893 O 0 0 0 0 0 0 -5.7285 6.2517 -4.8442 N 0 0 0 0 0 0 -6.5073 6.8410 -5.8777 C 0 0 0 0 0 0 -5.8439 7.1639 -7.0819 C 0 0 0 0 0 0 -6.5522 7.7342 -8.1577 C 0 0 0 0 0 0 -7.9322 7.9794 -8.0427 C 0 0 0 0 0 0 -8.6051 7.6508 -6.8526 C 0 0 0 0 0 0 -7.9001 7.0804 -5.7747 C 0 0 0 0 0 0 -8.6108 8.5259 -9.0778 F 0 0 0 0 0 0 2.2582 4.3880 -1.7369 H 0 0 0 0 0 0 1.8595 5.2776 -0.2628 H 0 0 0 0 0 0 2.8947 3.8493 -0.1799 H 0 0 0 0 0 0 -0.3679 4.9010 0.5265 H 0 0 0 0 0 0 -2.3023 1.0992 0.0242 H 0 0 0 0 0 0 -0.3059 0.2007 -1.1091 H 0 0 0 0 0 0 1.3457 0.0442 -2.7597 H 0 0 0 0 0 0 3.0752 0.1028 -2.4436 H 0 0 0 0 0 0 1.9853 -0.4061 -1.1598 H 0 0 0 0 0 0 -3.0022 6.3343 0.0648 H 0 0 0 0 0 0 -2.4129 5.4808 -1.3451 H 0 0 0 0 0 0 -3.9597 7.2737 -2.0497 H 0 0 0 0 0 0 -5.1863 6.7133 -0.9440 H 0 0 0 0 0 0 -4.1166 5.1171 -3.3232 H 0 0 0 0 0 0 -5.9473 3.5164 -2.7097 H 0 0 0 0 0 0 -6.3551 4.5053 -1.3322 H 0 0 0 0 0 0 -3.7149 3.0200 -1.7749 H 0 0 0 0 0 0 -4.9423 2.6719 -0.5766 H 0 0 0 0 0 0 -4.8278 5.9021 -5.1264 H 0 0 0 0 0 0 -4.7846 6.9854 -7.1926 H 0 0 0 0 0 0 -6.0413 7.9859 -9.0750 H 0 0 0 0 0 0 -9.6658 7.8352 -6.7686 H 0 0 0 0 0 0 -8.4539 6.8300 -4.8822 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00814619 > -7.07511 > 5.48224e-05 > 1 > ZINC00814619-230 $$$$ ZINC00814804 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.3400 0.6947 1.2203 C 0 0 0 0 0 0 -7.3240 -0.4369 1.1471 C 0 0 0 0 0 0 -6.7039 -0.8700 0.0116 C 0 0 0 0 0 0 -5.7298 -2.0613 0.0452 C 0 0 2 0 0 0 -6.0572 -2.7879 -0.6998 H 0 0 0 0 0 0 -5.7973 -2.7151 1.3423 N 0 0 0 0 0 0 -6.3895 -2.2603 2.4413 C 0 0 0 0 0 0 -6.2391 -3.0804 3.4650 N 0 0 0 0 0 0 -5.4916 -4.1165 2.9142 N 0 0 0 0 0 0 -5.2272 -3.9051 1.6499 N 0 0 0 0 0 0 -7.0797 -1.0576 2.3712 N 0 0 0 0 0 0 -4.2851 -1.6502 -0.2289 C 0 0 0 0 0 0 -3.5148 -2.3506 -1.1799 C 0 0 0 0 0 0 -2.1736 -1.9892 -1.4108 C 0 0 0 0 0 0 -1.5883 -0.9194 -0.7004 C 0 0 0 0 0 0 -2.3608 -0.2181 0.2494 C 0 0 0 0 0 0 -3.7000 -0.5800 0.4836 C 0 0 0 0 0 0 -0.1306 -0.5500 -0.9424 C 0 0 0 0 0 0 0.0452 0.9409 -1.2746 C 0 0 0 0 0 0 0.7451 -0.9686 0.2467 C 0 0 0 0 0 0 -7.1153 -0.3513 -1.2885 C 0 0 0 0 0 0 -8.2436 -0.4994 -1.7558 O 0 0 0 0 0 0 -6.1197 0.2900 -1.9227 N 0 0 0 0 0 0 -6.1634 0.9702 -3.1683 C 0 0 0 0 0 0 -7.3397 1.5721 -3.6763 C 0 0 0 0 0 0 -7.3136 2.2567 -4.9045 C 0 0 0 0 0 0 -6.1119 2.3545 -5.6273 C 0 0 0 0 0 0 -4.9358 1.7701 -5.1210 C 0 0 0 0 0 0 -4.9504 1.0738 -3.8860 C 0 0 0 0 0 0 -3.8362 0.4796 -3.3296 O 0 0 0 0 0 0 -2.6596 0.4021 -4.1214 C 0 0 0 0 0 0 -9.2312 0.4475 0.6409 H 0 0 0 0 0 0 -8.6576 0.8987 2.2435 H 0 0 0 0 0 0 -7.9178 1.6153 0.8149 H 0 0 0 0 0 0 -7.5584 -0.7675 3.2109 H 0 0 0 0 0 0 -3.9419 -3.1785 -1.7278 H 0 0 0 0 0 0 -1.5944 -2.5447 -2.1340 H 0 0 0 0 0 0 -1.9248 0.5924 0.8149 H 0 0 0 0 0 0 -4.2687 -0.0397 1.2275 H 0 0 0 0 0 0 0.2120 -1.1125 -1.8123 H 0 0 0 0 0 0 1.0831 1.1657 -1.5211 H 0 0 0 0 0 0 -0.5643 1.2287 -2.1307 H 0 0 0 0 0 0 -0.2367 1.5810 -0.4388 H 0 0 0 0 0 0 0.4559 -0.4475 1.1598 H 0 0 0 0 0 0 0.6581 -2.0390 0.4364 H 0 0 0 0 0 0 1.7970 -0.7520 0.0589 H 0 0 0 0 0 0 -5.1934 0.2060 -1.5247 H 0 0 0 0 0 0 -8.2721 1.5236 -3.1334 H 0 0 0 0 0 0 -8.2167 2.7092 -5.2880 H 0 0 0 0 0 0 -6.0909 2.8825 -6.5698 H 0 0 0 0 0 0 -4.0321 1.8747 -5.7007 H 0 0 0 0 0 0 -2.8505 -0.0897 -5.0762 H 0 0 0 0 0 0 -2.2369 1.3913 -4.3008 H 0 0 0 0 0 0 -1.9066 -0.1865 -3.6000 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 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 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 18 20 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00814804 > 4_R_6_3_12_5 > 25.3573 > 8.55531e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00814804-231 $$$$ ZINC00814807 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.3132 3.1062 -0.3830 C 0 0 0 0 0 0 -3.0870 1.6117 -0.1853 C 0 0 0 0 0 0 -1.9015 1.0071 0.1353 C 0 0 0 0 0 0 -1.8282 -0.5170 0.3615 C 0 0 2 0 0 0 -1.0440 -0.9066 -0.2886 H 0 0 0 0 0 0 -3.0733 -1.1409 -0.0537 N 0 0 0 0 0 0 -4.2115 -0.5324 -0.3648 C 0 0 0 0 0 0 -5.1644 -1.3870 -0.6880 N 0 0 0 0 0 0 -4.5230 -2.6147 -0.5610 N 0 0 0 0 0 0 -3.2759 -2.4740 -0.1896 N 0 0 0 0 0 0 -4.2451 0.8552 -0.3539 N 0 0 0 0 0 0 -1.5247 -0.9178 1.8039 C 0 0 0 0 0 0 -2.2319 -0.3369 2.8775 C 0 0 0 0 0 0 -1.9543 -0.7167 4.2044 C 0 0 0 0 0 0 -0.9642 -1.6886 4.4896 C 0 0 0 0 0 0 -0.2641 -2.2658 3.4043 C 0 0 0 0 0 0 -0.5394 -1.8873 2.0769 C 0 0 0 0 0 0 -0.6304 -2.1289 5.9264 C 0 0 0 0 0 0 0.8508 -1.8256 6.2263 C 0 0 0 0 0 0 -1.4827 -1.4048 6.9912 C 0 0 0 0 0 0 -0.8838 -3.6423 6.0733 C 0 0 0 0 0 0 -0.6389 1.7458 0.2152 C 0 0 0 0 0 0 0.1492 1.6629 1.1528 O 0 0 0 0 0 0 -0.4107 2.4764 -0.8898 N 0 0 0 0 0 0 0.6545 3.3538 -1.2213 C 0 0 0 0 0 0 1.8554 3.4709 -0.4807 C 0 0 0 0 0 0 2.8570 4.3671 -0.8958 C 0 0 0 0 0 0 2.6692 5.1468 -2.0507 C 0 0 0 0 0 0 1.4800 5.0299 -2.7944 C 0 0 0 0 0 0 0.4631 4.1306 -2.3866 C 0 0 0 0 0 0 -0.7288 3.9571 -3.0640 O 0 0 0 0 0 0 -0.9577 4.7362 -4.2294 C 0 0 0 0 0 0 -2.9091 3.4456 -1.3374 H 0 0 0 0 0 0 -4.3737 3.3613 -0.3692 H 0 0 0 0 0 0 -2.8360 3.6780 0.4148 H 0 0 0 0 0 0 -5.1270 1.2819 -0.5966 H 0 0 0 0 0 0 -2.9923 0.4074 2.6907 H 0 0 0 0 0 0 -2.5204 -0.2404 4.9890 H 0 0 0 0 0 0 0.4973 -3.0101 3.5821 H 0 0 0 0 0 0 0.0113 -2.3490 1.2704 H 0 0 0 0 0 0 1.0640 -0.7625 6.1081 H 0 0 0 0 0 0 1.1168 -2.1027 7.2468 H 0 0 0 0 0 0 1.5243 -2.3670 5.5623 H 0 0 0 0 0 0 -2.5471 -1.6001 6.8559 H 0 0 0 0 0 0 -1.2247 -1.7364 7.9975 H 0 0 0 0 0 0 -1.3289 -0.3254 6.9637 H 0 0 0 0 0 0 -0.2558 -4.2314 5.4053 H 0 0 0 0 0 0 -0.6799 -3.9848 7.0882 H 0 0 0 0 0 0 -1.9214 -3.8893 5.8455 H 0 0 0 0 0 0 -1.1486 2.4697 -1.5779 H 0 0 0 0 0 0 2.0374 2.8840 0.4065 H 0 0 0 0 0 0 3.7707 4.4532 -0.3254 H 0 0 0 0 0 0 3.4400 5.8344 -2.3678 H 0 0 0 0 0 0 1.3745 5.6428 -3.6759 H 0 0 0 0 0 0 -0.2154 4.5273 -5.0010 H 0 0 0 0 0 0 -1.9369 4.4902 -4.6401 H 0 0 0 0 0 0 -0.9547 5.8033 -4.0030 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 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 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 36 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00814807 > 4_R_6_3_12_5 > 26.1064 > 8.54607e-05 > 1 > 4_R_6_3_12_5 > 4_R_6_3_12_5 > ZINC00814807-232 $$$$ ZINC00820829 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6928 -0.5487 1.6524 C 0 0 0 0 0 0 -2.1888 0.4374 0.6317 C 0 0 0 0 0 0 -3.4140 0.3298 0.2359 N 0 0 0 0 0 0 -3.9675 1.1874 -0.6908 N 0 0 0 0 0 0 -4.2311 2.4706 -0.3254 C 0 0 0 0 0 0 -5.3515 2.9849 -0.4024 O 0 0 0 0 0 0 -3.1383 3.2952 0.3852 C 0 0 2 0 0 0 -3.2498 4.3024 -0.0214 H 0 0 0 0 0 0 -1.7155 2.8455 0.0226 C 0 0 0 0 0 0 -1.2831 1.5005 0.1484 C 0 0 0 0 0 0 0.0436 1.1650 -0.1987 C 0 0 0 0 0 0 0.9544 2.1459 -0.6585 C 0 0 0 0 0 0 0.5296 3.4868 -0.7693 C 0 0 0 0 0 0 -0.8018 3.8239 -0.4272 C 0 0 0 0 0 0 1.4598 4.4027 -1.2150 O 0 0 0 0 0 0 1.0802 5.7673 -1.3118 C 0 0 0 0 0 0 2.2601 1.8723 -1.0113 O 0 0 0 0 0 0 2.7266 0.5349 -0.9224 C 0 0 0 0 0 0 -3.3902 3.3518 1.9128 C 0 0 0 0 0 0 -4.1786 4.5912 2.3406 C 0 0 0 0 0 0 -3.6284 5.4207 3.0598 O 0 0 0 0 0 0 -5.4415 4.6882 1.8891 N 0 0 0 0 0 0 -6.4037 5.7060 2.1204 C 0 0 0 0 0 0 -7.4696 5.8027 1.2006 C 0 0 0 0 0 0 -8.4749 6.7740 1.3711 C 0 0 0 0 0 0 -8.4269 7.6528 2.4695 C 0 0 0 0 0 0 -7.3740 7.5557 3.3989 C 0 0 0 0 0 0 -6.3675 6.5849 3.2299 C 0 0 0 0 0 0 -4.4521 0.6720 -1.8549 C 0 0 0 0 0 0 -4.8766 1.3511 -2.7915 O 0 0 0 0 0 0 -4.4064 -0.8459 -2.0629 C 0 0 0 0 0 0 -2.4805 -1.2380 1.9601 H 0 0 0 0 0 0 -0.8723 -1.1500 1.2630 H 0 0 0 0 0 0 -1.3407 -0.0313 2.5451 H 0 0 0 0 0 0 0.3548 0.1365 -0.1155 H 0 0 0 0 0 0 -1.1406 4.8456 -0.5026 H 0 0 0 0 0 0 0.7833 6.1691 -0.3421 H 0 0 0 0 0 0 1.9305 6.3516 -1.6630 H 0 0 0 0 0 0 0.2684 5.9059 -2.0270 H 0 0 0 0 0 0 2.6807 0.1635 0.1022 H 0 0 0 0 0 0 2.1606 -0.1295 -1.5765 H 0 0 0 0 0 0 3.7690 0.4977 -1.2389 H 0 0 0 0 0 0 -3.8941 2.4561 2.2786 H 0 0 0 0 0 0 -2.4340 3.3857 2.4367 H 0 0 0 0 0 0 -5.7115 3.9948 1.1982 H 0 0 0 0 0 0 -7.5203 5.1354 0.3513 H 0 0 0 0 0 0 -9.2832 6.8440 0.6577 H 0 0 0 0 0 0 -9.1977 8.3986 2.6010 H 0 0 0 0 0 0 -7.3367 8.2250 4.2460 H 0 0 0 0 0 0 -5.5803 6.5280 3.9668 H 0 0 0 0 0 0 -4.9585 -1.3588 -1.2755 H 0 0 0 0 0 0 -4.8588 -1.1120 -3.0183 H 0 0 0 0 0 0 -3.3768 -1.2028 -2.0658 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 10 1 0 0 0 2 3 2 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 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 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 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 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00820829 > 7_S_5_9_19_8 > 29.2585 > 0.000112258 > 1 > 7_S_5_9_19_8 > 7_S_5_9_19_8 > ZINC00820829-233 $$$$ ZINC00827199 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.7600 -8.1935 -7.3162 C 0 0 0 0 0 0 3.6437 -8.9185 -6.5596 C 0 0 0 0 0 0 3.0632 -8.0290 -5.6219 O 0 0 0 0 0 0 2.0551 -8.4576 -4.8383 C 0 0 0 0 0 0 1.5929 -9.5990 -4.8884 O 0 0 0 0 0 0 1.5546 -7.4075 -3.9037 C 0 0 0 0 0 0 0.5005 -7.7161 -3.0157 C 0 0 0 0 0 0 0.0073 -6.7473 -2.1203 C 0 0 0 0 0 0 0.5620 -5.4508 -2.0878 C 0 0 0 0 0 0 1.6105 -5.1333 -2.9838 C 0 0 0 0 0 0 2.1029 -6.1034 -3.8787 C 0 0 0 0 0 0 -0.0025 -4.5248 -1.1680 N 0 0 0 0 0 0 0.4992 -3.3644 -0.7112 C 0 0 0 0 0 0 1.5971 -2.9063 -1.0174 O 0 0 0 0 0 0 -0.3799 -2.5878 0.2785 C 0 0 1 0 0 0 -1.3274 -3.1099 0.4156 H 0 0 0 0 0 0 0.3365 -2.4222 1.6303 C 0 0 0 0 0 0 0.7277 -0.9561 1.6565 C 0 0 0 0 0 0 1.3950 -0.4803 2.5734 O 0 0 0 0 0 0 0.2432 -0.3024 0.5883 N 0 0 0 0 0 0 -0.6441 -1.1453 -0.1988 C 0 0 0 0 0 0 0.3953 1.0846 0.3149 C 0 0 0 0 0 0 -0.7613 1.8952 0.2705 C 0 0 0 0 0 0 -0.6627 3.2731 -0.0063 C 0 0 0 0 0 0 0.5995 3.8452 -0.2549 C 0 0 0 0 0 0 1.7544 3.0421 -0.2316 C 0 0 0 0 0 0 1.6644 1.6614 0.0431 C 0 0 0 0 0 0 2.9356 0.8278 0.0119 C 0 0 0 0 0 0 -1.9086 4.1337 -0.0377 C 0 0 0 0 0 0 5.5365 -7.8487 -6.6330 H 0 0 0 0 0 0 5.2265 -8.8549 -8.0463 H 0 0 0 0 0 0 4.3721 -7.3259 -7.8503 H 0 0 0 0 0 0 4.0446 -9.7918 -6.0428 H 0 0 0 0 0 0 2.8822 -9.2702 -7.2574 H 0 0 0 0 0 0 0.0643 -8.7055 -3.0184 H 0 0 0 0 0 0 -0.7987 -7.0180 -1.4541 H 0 0 0 0 0 0 2.0526 -4.1486 -3.0108 H 0 0 0 0 0 0 2.9069 -5.8281 -4.5460 H 0 0 0 0 0 0 -0.8847 -4.8007 -0.7695 H 0 0 0 0 0 0 -0.3303 -2.6306 2.4664 H 0 0 0 0 0 0 1.2249 -3.0469 1.7383 H 0 0 0 0 0 0 -1.6812 -0.8636 -0.0161 H 0 0 0 0 0 0 -0.4457 -1.0063 -1.2635 H 0 0 0 0 0 0 -1.7314 1.4635 0.4667 H 0 0 0 0 0 0 0.6890 4.9003 -0.4692 H 0 0 0 0 0 0 2.7150 3.4933 -0.4334 H 0 0 0 0 0 0 2.7656 -0.1322 -0.4770 H 0 0 0 0 0 0 3.7285 1.3376 -0.5351 H 0 0 0 0 0 0 3.2918 0.6427 1.0255 H 0 0 0 0 0 0 -2.3602 4.1053 -1.0295 H 0 0 0 0 0 0 -2.6428 3.7800 0.6866 H 0 0 0 0 0 0 -1.6728 5.1707 0.2033 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 29 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 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00827199 > 15_S_13_21_17_16 > 13.5846 > 8.94871e-05 > 1 > 15_S_13_21_17_16 > 15_S_13_21_17_16 > ZINC00827199-234 $$$$ ZINC00834328 3D Structure written by MMmdl. 69 73 0 0 1 0 999 V2000 -3.8266 2.2194 1.8758 C 0 0 0 0 0 0 -2.8718 2.8799 2.8984 C 0 0 2 0 0 0 -2.3013 2.0801 3.3717 H 0 0 0 0 0 0 -3.6735 3.5605 4.0336 C 0 0 0 0 0 0 -4.4972 2.5817 4.8978 C 0 0 0 0 0 0 -5.2018 3.2412 6.0931 C 0 0 0 0 0 0 -5.1016 4.4562 6.2736 O 0 0 0 0 0 0 -5.9880 2.3404 6.9838 C 0 0 0 0 0 0 -6.6660 2.8741 8.1091 C 0 0 0 0 0 0 -7.3938 2.0990 8.9493 N 0 0 0 0 0 0 -7.4423 0.7792 8.6590 C 0 0 0 0 0 0 -6.7705 0.2382 7.5405 C 0 0 0 0 0 0 -6.0432 1.0111 6.7006 N 0 0 0 0 0 0 -1.8306 3.8801 2.2995 C 0 0 2 0 0 0 -1.3524 4.3299 3.1714 H 0 0 0 0 0 0 -2.4535 5.0381 1.4721 C 0 0 0 0 0 0 -1.8449 4.9750 0.0584 C 0 0 0 0 0 0 -1.2396 3.5742 -0.0163 C 0 0 2 0 0 0 -2.0827 2.9048 -0.1760 H 0 0 0 0 0 0 -0.6849 3.3281 1.3972 C 0 0 2 0 0 0 -0.3155 1.8321 1.5250 C 0 0 0 0 0 0 0.6721 1.3917 0.4196 C 0 0 0 0 0 0 0.1758 1.7369 -1.0151 C 0 0 1 0 0 0 -0.7381 1.1559 -1.1537 H 0 0 0 0 0 0 -0.2334 3.2439 -1.1380 C 0 0 1 0 0 0 0.6437 3.8742 -1.0094 H 0 0 0 0 0 0 -0.8134 3.5682 -2.5333 C 0 0 0 0 0 0 0.1128 3.1209 -3.6758 C 0 0 0 0 0 0 0.4397 1.6316 -3.5077 C 0 0 2 0 0 0 -0.5197 1.1080 -3.5111 H 0 0 0 0 0 0 1.1470 1.3108 -2.1629 C 0 0 2 0 0 0 1.4274 -0.1885 -2.1966 C 0 0 0 0 0 0 1.6382 -0.8674 -3.3452 C 0 0 0 0 0 0 1.6474 -0.1956 -4.6433 C 0 0 0 0 0 0 2.0810 -0.6926 -5.6757 O 0 0 0 0 0 0 1.1635 1.0579 -4.6372 N 0 0 0 0 0 0 2.5232 2.0163 -2.0478 C 0 0 0 0 0 0 0.5830 4.1775 1.7080 C 0 0 0 0 0 0 -3.3001 1.6720 1.0991 H 0 0 0 0 0 0 -4.4745 1.4867 2.3548 H 0 0 0 0 0 0 -4.4740 2.9451 1.3854 H 0 0 0 0 0 0 -2.9840 4.0919 4.6918 H 0 0 0 0 0 0 -4.3333 4.3238 3.6185 H 0 0 0 0 0 0 -5.2641 2.0956 4.2967 H 0 0 0 0 0 0 -3.8498 1.7939 5.2827 H 0 0 0 0 0 0 -6.6282 3.9288 8.3422 H 0 0 0 0 0 0 -8.0193 0.1502 9.3209 H 0 0 0 0 0 0 -6.8180 -0.8183 7.3206 H 0 0 0 0 0 0 -2.2368 6.0031 1.9317 H 0 0 0 0 0 0 -3.5386 4.9657 1.4201 H 0 0 0 0 0 0 -1.0730 5.7355 -0.0632 H 0 0 0 0 0 0 -2.5943 5.1434 -0.7155 H 0 0 0 0 0 0 -1.1990 1.2028 1.4482 H 0 0 0 0 0 0 0.1096 1.6293 2.5086 H 0 0 0 0 0 0 0.8244 0.3188 0.5226 H 0 0 0 0 0 0 1.6469 1.8392 0.6034 H 0 0 0 0 0 0 -1.7823 3.0797 -2.6465 H 0 0 0 0 0 0 -1.0012 4.6387 -2.6216 H 0 0 0 0 0 0 -0.3847 3.2927 -4.6309 H 0 0 0 0 0 0 1.0211 3.7233 -3.6900 H 0 0 0 0 0 0 1.4549 -0.7258 -1.2627 H 0 0 0 0 0 0 1.8390 -1.9277 -3.3134 H 0 0 0 0 0 0 1.1940 1.5630 -5.5081 H 0 0 0 0 0 0 3.0643 1.6983 -1.1573 H 0 0 0 0 0 0 3.1644 1.7809 -2.8976 H 0 0 0 0 0 0 2.4473 3.1008 -2.0073 H 0 0 0 0 0 0 0.3872 5.2485 1.6623 H 0 0 0 0 0 0 0.9476 3.9709 2.7147 H 0 0 0 0 0 0 1.4156 3.9867 1.0348 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 46 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 17 51 1 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 25 1 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 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 29 30 1 0 0 0 29 36 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 37 1 0 0 0 32 33 2 0 0 0 32 61 1 0 0 0 33 34 1 0 0 0 33 62 1 0 0 0 34 35 2 0 0 0 34 36 1 0 0 0 36 63 1 0 0 0 37 64 1 0 0 0 37 65 1 0 0 0 37 66 1 0 0 0 38 67 1 0 0 0 38 68 1 0 0 0 38 69 1 0 0 0 M END > ZINC00834328 > 2_R_14_4_1_3 > 14_S_20_2_16_15 > 18_S_20_25_17_19 > 20_R_18_14_21_38 > 23_S_31_25_22_24 > 25_S_23_18_27_26 > 29_R_36_31_28_30 > 31_R_29_23_32_37 > 75.0775 > 6.7144e-05 > 1 > 2_R_14_4_1_3 > 14_S_20_2_16_15 > 18_S_20_25_17_19 > 20_R_18_14_21_38 > 23_S_31_25_22_24 > 25_S_23_18_27_26 > 29_R_36_31_28_30 > 31_R_29_23_32_37 > 2_R_14_4_1_3 > 14_S_20_2_16_15 > 18_S_20_25_17_19 > 20_R_18_14_21_38 > 23_S_31_25_22_24 > 25_S_23_18_27_26 > 29_R_36_31_28_30 > 31_R_29_23_32_37 > ZINC00834328-235 $$$$ ZINC00837784 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.3913 -1.5153 -10.7668 C 0 0 0 0 0 0 -5.8901 -0.9205 -9.4465 C 0 0 2 0 0 0 -5.3258 -0.0133 -9.6711 H 0 0 0 0 0 0 -5.0036 -1.9061 -8.6589 C 0 0 0 0 0 0 -4.6087 -1.3694 -7.2675 C 0 0 1 0 0 0 -5.8671 -0.8182 -6.5570 C 0 0 0 0 0 0 -6.6898 0.1071 -7.4701 C 0 0 0 0 0 0 -7.0314 -0.5853 -8.6647 O 0 0 0 0 0 0 -3.9212 -2.4753 -6.4528 C 0 0 0 0 0 0 -4.6666 -3.5742 -5.9594 C 0 0 0 0 0 0 -4.0452 -4.6014 -5.2212 C 0 0 0 0 0 0 -2.6611 -4.5512 -4.9726 C 0 0 0 0 0 0 -1.9057 -3.4770 -5.4785 C 0 0 0 0 0 0 -2.5250 -2.4453 -6.2113 C 0 0 0 0 0 0 -0.1475 -3.3979 -5.1459 S 0 0 0 0 0 0 0.4882 -2.6228 -6.2232 O 0 0 0 0 0 0 0.3200 -4.7569 -4.8286 O 0 0 0 0 0 0 -0.0692 -2.4235 -3.6455 C 0 0 0 0 0 0 -0.1885 -3.0562 -2.3941 C 0 0 0 0 0 0 -0.1572 -2.2828 -1.2160 C 0 0 0 0 0 0 -0.0166 -0.8748 -1.2747 C 0 0 0 0 0 0 0.1102 -0.2576 -2.5435 C 0 0 0 0 0 0 0.0779 -1.0257 -3.7254 C 0 0 0 0 0 0 0.0285 -0.0761 -0.0202 C 0 0 0 0 0 0 0.5542 -0.5461 1.0400 N 0 0 0 0 0 0 0.5137 0.3514 2.1171 O 0 0 0 0 0 0 1.1523 -0.2663 3.2207 C 0 0 0 0 0 0 -0.6119 1.3080 -0.0678 C 0 0 0 0 0 0 -3.7395 -0.2670 -7.4618 O 0 0 0 0 0 0 -6.9899 -2.4102 -10.5961 H 0 0 0 0 0 0 -7.0131 -0.7978 -11.3024 H 0 0 0 0 0 0 -5.5594 -1.7847 -11.4178 H 0 0 0 0 0 0 -4.1103 -2.1550 -9.2333 H 0 0 0 0 0 0 -5.5578 -2.8379 -8.5421 H 0 0 0 0 0 0 -6.5302 -1.6313 -6.2663 H 0 0 0 0 0 0 -5.6005 -0.3044 -5.6332 H 0 0 0 0 0 0 -6.1450 1.0234 -7.7033 H 0 0 0 0 0 0 -7.6082 0.4076 -6.9656 H 0 0 0 0 0 0 -5.7262 -3.6510 -6.1554 H 0 0 0 0 0 0 -4.6293 -5.4334 -4.8538 H 0 0 0 0 0 0 -2.1725 -5.3368 -4.4137 H 0 0 0 0 0 0 -1.9039 -1.6502 -6.5981 H 0 0 0 0 0 0 -0.2937 -4.1308 -2.3442 H 0 0 0 0 0 0 -0.2406 -2.7776 -0.2579 H 0 0 0 0 0 0 0.2485 0.8114 -2.6210 H 0 0 0 0 0 0 0.1800 -0.5528 -4.6921 H 0 0 0 0 0 0 0.6423 -1.1860 3.5119 H 0 0 0 0 0 0 2.1948 -0.4996 2.9972 H 0 0 0 0 0 0 1.1379 0.4086 4.0766 H 0 0 0 0 0 0 0.1612 2.0750 -0.1087 H 0 0 0 0 0 0 -1.2672 1.4191 -0.9305 H 0 0 0 0 0 0 -1.2227 1.4808 0.8186 H 0 0 0 0 0 0 -3.5273 0.0981 -6.6173 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 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00837784 > 2_R_8_4_1_3 > 5_S_29_9_4_6 > 26.6444 > 7.86599e-05 > 1 > 2_R_8_4_1_3 > 5_S_29_9_4_6 > 2_R_8_4_1_3 > 5_S_29_9_4_6 > ZINC00837784-236 $$$$ ZINC00839635 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.2492 -1.8113 -2.2850 C 0 0 0 0 0 0 0.2702 -3.4773 -1.7668 S 0 0 0 0 0 0 0.2467 -4.3578 -2.9418 O 0 0 0 0 0 0 -0.4524 -3.8369 -0.5395 O 0 0 0 0 0 0 1.9468 -3.2798 -1.3235 N 0 0 0 0 0 0 2.2120 -2.7350 0.0093 C 0 0 0 0 0 0 2.1350 -1.2189 0.0723 C 0 0 0 0 0 0 1.2338 -0.5914 0.9568 C 0 0 0 0 0 0 1.1431 0.8135 0.9948 C 0 0 0 0 0 0 1.9618 1.6078 0.1631 C 0 0 0 0 0 0 2.8580 0.9743 -0.7295 C 0 0 0 0 0 0 2.9464 -0.4308 -0.7700 C 0 0 0 0 0 0 1.8379 3.1040 0.2074 C 0 0 0 0 0 0 0.7538 3.6417 0.4288 O 0 0 0 0 0 0 2.9913 3.7705 0.0558 N 0 0 0 0 0 0 3.1047 5.1226 0.0624 N 0 0 0 0 0 0 4.2641 5.6700 -0.0717 C 0 0 0 0 0 0 5.5307 4.8442 -0.2361 C 0 0 0 0 0 0 6.8447 5.6495 -0.2885 C 0 0 0 0 0 0 7.1889 6.3993 1.0108 C 0 0 0 0 0 0 6.5213 7.7775 1.1218 C 0 0 0 0 0 0 4.9879 7.7340 1.2062 C 0 0 0 0 0 0 4.3068 7.1783 -0.0578 C 0 0 0 0 0 0 2.9843 -3.6564 -2.1061 C 0 0 0 0 0 0 3.9823 -4.5337 -1.6206 C 0 0 0 0 0 0 5.0711 -4.9018 -2.4347 C 0 0 0 0 0 0 5.1747 -4.3975 -3.7445 C 0 0 0 0 0 0 4.1845 -3.5286 -4.2395 C 0 0 0 0 0 0 3.0963 -3.1614 -3.4246 C 0 0 0 0 0 0 0.3816 -1.4715 -3.1004 H 0 0 0 0 0 0 -1.2835 -1.8684 -2.6161 H 0 0 0 0 0 0 -0.1757 -1.1293 -1.4418 H 0 0 0 0 0 0 3.2022 -3.0146 0.3669 H 0 0 0 0 0 0 1.5233 -3.1737 0.7316 H 0 0 0 0 0 0 0.5956 -1.1829 1.5986 H 0 0 0 0 0 0 0.4398 1.2885 1.6658 H 0 0 0 0 0 0 3.4710 1.5568 -1.4020 H 0 0 0 0 0 0 3.6304 -0.9061 -1.4589 H 0 0 0 0 0 0 3.8459 3.2515 -0.0579 H 0 0 0 0 0 0 5.6036 4.1207 0.5770 H 0 0 0 0 0 0 5.4540 4.2652 -1.1572 H 0 0 0 0 0 0 6.8521 6.3314 -1.1400 H 0 0 0 0 0 0 7.6497 4.9404 -0.4856 H 0 0 0 0 0 0 8.2689 6.5510 1.0437 H 0 0 0 0 0 0 6.9505 5.7873 1.8819 H 0 0 0 0 0 0 6.8257 8.4032 0.2815 H 0 0 0 0 0 0 6.9027 8.2771 2.0136 H 0 0 0 0 0 0 4.6360 8.7552 1.3581 H 0 0 0 0 0 0 4.6668 7.1817 2.0913 H 0 0 0 0 0 0 4.7847 7.5573 -0.9612 H 0 0 0 0 0 0 3.2867 7.5666 -0.0886 H 0 0 0 0 0 0 3.9116 -4.9483 -0.6258 H 0 0 0 0 0 0 5.8229 -5.5788 -2.0557 H 0 0 0 0 0 0 6.0068 -4.6843 -4.3716 H 0 0 0 0 0 0 4.2549 -3.1474 -5.2478 H 0 0 0 0 0 0 2.3445 -2.4985 -3.8237 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00839635 > -15.4536 > 6.50747e-05 > 1 > ZINC00839635-237 $$$$ ZINC00839782 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2198 -0.8011 -0.3229 C 0 0 0 0 0 0 2.2674 0.6154 -0.2468 O 0 0 0 0 0 0 1.0985 1.3038 0.0035 C 0 0 0 0 0 0 -0.1576 0.6711 0.1875 C 0 0 0 0 0 0 -1.3146 1.4304 0.4409 C 0 0 0 0 0 0 -1.2153 2.8340 0.5155 C 0 0 0 0 0 0 0.0244 3.4801 0.3269 C 0 0 0 0 0 0 1.1899 2.7149 0.0718 C 0 0 0 0 0 0 2.4389 3.2699 -0.1186 O 0 0 0 0 0 0 2.5698 4.6825 -0.0706 C 0 0 0 0 0 0 -2.4247 3.6471 0.7717 C 0 0 0 0 0 0 -2.5332 4.8389 0.2795 N 0 0 0 0 0 0 -3.6580 5.6160 0.4961 N 0 0 0 0 0 0 -4.6265 5.3289 1.4059 C 0 0 0 0 0 0 -5.6662 5.9721 1.5270 O 0 0 0 0 0 0 -4.3749 4.1225 2.3126 C 0 0 0 0 0 0 -3.5194 3.0392 1.6232 C 0 0 0 0 0 0 -3.6927 6.8633 -0.2778 C 0 0 0 0 0 0 -3.6480 8.1310 0.5677 C 0 0 0 0 0 0 -4.6055 9.1488 0.3808 C 0 0 0 0 0 0 -4.5559 10.3144 1.1679 C 0 0 0 0 0 0 -3.5472 10.4719 2.1374 C 0 0 0 0 0 0 -2.5768 9.4628 2.3278 C 0 0 0 0 0 0 -2.6388 8.2939 1.5406 C 0 0 0 0 0 0 -1.5911 9.5703 3.2388 N 0 0 0 0 0 0 -1.0668 10.9161 4.1739 S 0 0 0 0 0 0 -2.2454 11.4257 4.8848 O 0 0 0 0 0 0 0.1178 10.4375 4.8955 O 0 0 0 0 0 0 -0.5417 12.1251 2.9205 C 0 0 0 0 0 0 1.5723 -1.1355 -1.1345 H 0 0 0 0 0 0 3.2209 -1.1829 -0.5226 H 0 0 0 0 0 0 1.8818 -1.2401 0.6167 H 0 0 0 0 0 0 -0.2606 -0.4015 0.1353 H 0 0 0 0 0 0 -2.2602 0.9236 0.5653 H 0 0 0 0 0 0 0.0673 4.5566 0.3852 H 0 0 0 0 0 0 3.6111 4.9520 -0.2465 H 0 0 0 0 0 0 1.9699 5.1654 -0.8431 H 0 0 0 0 0 0 2.2888 5.0762 0.9071 H 0 0 0 0 0 0 -5.3248 3.7073 2.6496 H 0 0 0 0 0 0 -3.8604 4.4937 3.1992 H 0 0 0 0 0 0 -4.1398 2.3781 1.0177 H 0 0 0 0 0 0 -3.0770 2.4275 2.4101 H 0 0 0 0 0 0 -2.8656 6.9019 -0.9885 H 0 0 0 0 0 0 -4.6017 6.8614 -0.8817 H 0 0 0 0 0 0 -5.3914 9.0325 -0.3521 H 0 0 0 0 0 0 -5.3006 11.0858 1.0368 H 0 0 0 0 0 0 -3.5471 11.3678 2.7397 H 0 0 0 0 0 0 -1.9098 7.5075 1.6729 H 0 0 0 0 0 0 -1.1043 8.7196 3.4708 H 0 0 0 0 0 0 -1.3924 12.4014 2.3033 H 0 0 0 0 0 0 -0.1621 13.0038 3.4378 H 0 0 0 0 0 0 0.2450 11.6863 2.3119 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 17 1 0 0 0 11 12 2 0 0 0 12 13 1 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 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00839782 > -30.2135 > 4.72429e-05 > 1 > ZINC00839782-238 $$$$ ZINC00839993 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.4745 5.0260 3.1501 C 0 0 0 0 0 0 0.9366 5.2469 2.5756 C 0 0 0 0 0 0 1.9987 4.7899 3.5942 C 0 0 0 0 0 0 1.0940 4.5890 1.1761 C 0 0 0 0 0 0 2.4307 4.9031 0.4439 C 0 0 0 0 0 0 2.5230 4.1905 -0.9200 C 0 0 0 0 0 0 2.6558 6.4125 0.2446 C 0 0 0 0 0 0 0.9239 3.1432 1.3033 N 0 0 0 0 0 0 -0.0479 2.4098 0.7458 C 0 0 0 0 0 0 -0.9094 2.8705 0.0007 O 0 0 0 0 0 0 0.0265 0.9375 1.0299 C 0 0 0 0 0 0 -0.3787 0.0126 0.0446 C 0 0 0 0 0 0 -0.3193 -1.3718 0.2954 C 0 0 0 0 0 0 0.1419 -1.8555 1.5383 C 0 0 0 0 0 0 0.5160 -0.9295 2.5375 C 0 0 0 0 0 0 0.4585 0.4557 2.2871 C 0 0 0 0 0 0 0.2128 -3.1833 1.7713 N 0 0 0 0 0 0 -0.3306 -3.7264 3.0099 C 0 0 0 0 0 0 0.9565 -4.3365 0.6983 S 0 0 0 0 0 0 1.4287 -5.4322 1.5590 O 0 0 0 0 0 0 -0.0207 -4.5740 -0.3744 O 0 0 0 0 0 0 2.3773 -3.4563 0.0485 C 0 0 0 0 0 0 2.3351 -2.9049 -1.2474 C 0 0 0 0 0 0 3.4495 -2.1959 -1.7397 C 0 0 0 0 0 0 4.5985 -2.0441 -0.9364 C 0 0 0 0 0 0 4.6370 -2.5999 0.3591 C 0 0 0 0 0 0 3.5230 -3.3079 0.8540 C 0 0 0 0 0 0 -0.6182 5.5919 4.0709 H 0 0 0 0 0 0 -1.2407 5.3514 2.4452 H 0 0 0 0 0 0 -0.6632 3.9766 3.3776 H 0 0 0 0 0 0 1.0389 6.3253 2.4553 H 0 0 0 0 0 0 3.0078 5.0291 3.2601 H 0 0 0 0 0 0 1.8569 5.2923 4.5516 H 0 0 0 0 0 0 1.9505 3.7173 3.7808 H 0 0 0 0 0 0 0.2944 4.9887 0.5474 H 0 0 0 0 0 0 3.2584 4.5284 1.0463 H 0 0 0 0 0 0 1.6876 4.4648 -1.5655 H 0 0 0 0 0 0 3.4443 4.4499 -1.4421 H 0 0 0 0 0 0 2.5153 3.1054 -0.8160 H 0 0 0 0 0 0 2.7757 6.9352 1.1930 H 0 0 0 0 0 0 3.5617 6.6029 -0.3315 H 0 0 0 0 0 0 1.8231 6.8709 -0.2901 H 0 0 0 0 0 0 1.6070 2.6482 1.8507 H 0 0 0 0 0 0 -0.7388 0.3685 -0.9108 H 0 0 0 0 0 0 -0.6415 -2.0598 -0.4733 H 0 0 0 0 0 0 0.8606 -1.2772 3.5003 H 0 0 0 0 0 0 0.7393 1.1423 3.0722 H 0 0 0 0 0 0 -0.8075 -4.6889 2.8180 H 0 0 0 0 0 0 0.4669 -3.8870 3.7354 H 0 0 0 0 0 0 -1.0831 -3.0713 3.4502 H 0 0 0 0 0 0 1.4478 -3.0265 -1.8520 H 0 0 0 0 0 0 3.4221 -1.7699 -2.7325 H 0 0 0 0 0 0 5.4531 -1.5020 -1.3162 H 0 0 0 0 0 0 5.5197 -2.4848 0.9717 H 0 0 0 0 0 0 3.5347 -3.7396 1.8444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC00839993 > -5.39915 > 7.47616e-05 > 1 > ZINC00839993-239 $$$$ ZINC00840433 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.2502 0.5655 11.1692 C 0 0 0 0 0 0 0.0183 1.6852 10.1785 C 0 0 0 0 0 0 -1.2113 1.8226 9.4922 C 0 0 0 0 0 0 -1.4251 2.8227 8.6073 N 0 0 0 0 0 0 -0.3927 3.6749 8.4059 C 0 0 0 0 0 0 0.8360 3.5449 9.0952 C 0 0 0 0 0 0 1.0451 2.5465 9.9909 N 0 0 0 0 0 0 1.8409 4.4612 8.8595 O 0 0 0 0 0 0 3.0857 4.2653 9.5205 C 0 0 0 0 0 0 -0.5377 4.6804 7.5368 N 0 0 0 0 0 0 -0.8996 4.5283 5.8688 S 0 0 0 0 0 0 -0.0095 3.4571 5.4012 O 0 0 0 0 0 0 -0.7829 5.8957 5.3430 O 0 0 0 0 0 0 -2.6223 4.0175 5.7818 C 0 0 0 0 0 0 -3.5128 4.4482 6.7820 C 0 0 0 0 0 0 -4.8574 4.0365 6.7247 C 0 0 0 0 0 0 -5.2544 3.2098 5.6622 C 0 0 0 0 0 0 -4.4152 2.8106 4.6894 N 0 0 0 0 0 0 -3.1208 3.2136 4.7292 C 0 0 0 0 0 0 -2.3259 2.7713 3.5688 C 0 0 0 0 0 0 -2.1816 1.3967 3.2813 C 0 0 0 0 0 0 -1.4272 0.9643 2.1733 C 0 0 0 0 0 0 -0.8081 1.9076 1.3283 C 0 0 0 0 0 0 -0.9530 3.2826 1.6007 C 0 0 0 0 0 0 -1.7102 3.7082 2.7093 C 0 0 0 0 0 0 0.0093 1.4495 0.1331 C 0 0 0 0 0 0 -0.7209 1.6298 -1.2139 C 0 0 0 0 0 0 0.2117 1.3073 -2.3911 C 0 0 0 0 0 0 -2.0126 0.7987 -1.2975 C 0 0 0 0 0 0 1.2281 0.1106 11.0088 H 0 0 0 0 0 0 0.2125 0.9514 12.1879 H 0 0 0 0 0 0 -0.5067 -0.2125 11.0670 H 0 0 0 0 0 0 -2.0264 1.1322 9.6534 H 0 0 0 0 0 0 2.9744 4.3175 10.6046 H 0 0 0 0 0 0 3.5312 3.3056 9.2540 H 0 0 0 0 0 0 3.7825 5.0480 9.2210 H 0 0 0 0 0 0 0.2616 5.2906 7.6222 H 0 0 0 0 0 0 -3.1706 5.0785 7.5890 H 0 0 0 0 0 0 -5.5654 4.3405 7.4811 H 0 0 0 0 0 0 -6.2757 2.8668 5.5862 H 0 0 0 0 0 0 -2.6600 0.6707 3.9224 H 0 0 0 0 0 0 -1.3310 -0.0929 1.9736 H 0 0 0 0 0 0 -0.4850 4.0162 0.9604 H 0 0 0 0 0 0 -1.8161 4.7654 2.9054 H 0 0 0 0 0 0 0.2971 0.4059 0.2679 H 0 0 0 0 0 0 0.9407 2.0176 0.1295 H 0 0 0 0 0 0 -0.9998 2.6809 -1.3035 H 0 0 0 0 0 0 0.5339 0.2657 -2.3693 H 0 0 0 0 0 0 -0.2846 1.4818 -3.3463 H 0 0 0 0 0 0 1.1051 1.9323 -2.3693 H 0 0 0 0 0 0 -1.8088 -0.2662 -1.1831 H 0 0 0 0 0 0 -2.7214 1.0860 -0.5199 H 0 0 0 0 0 0 -2.5123 0.9418 -2.2558 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 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00840433 > -23.1528 > 7.98954e-05 > 1 > ZINC00840433-240 $$$$ ZINC00840453 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.0736 1.4821 -5.8891 C 0 0 0 0 0 0 5.8691 0.5004 -4.7562 C 0 0 0 0 0 0 4.9807 -0.5940 -4.8773 C 0 0 0 0 0 0 4.7955 -1.4759 -3.8688 N 0 0 0 0 0 0 5.4972 -1.2442 -2.7345 C 0 0 0 0 0 0 6.3917 -0.1551 -2.6119 C 0 0 0 0 0 0 6.5841 0.7233 -3.6290 N 0 0 0 0 0 0 7.0931 0.0115 -1.4350 O 0 0 0 0 0 0 7.9354 1.1526 -1.3204 C 0 0 0 0 0 0 5.3519 -2.0754 -1.6974 N 0 0 0 0 0 0 3.8896 -2.4076 -0.8683 S 0 0 0 0 0 0 4.2974 -3.2357 0.2752 O 0 0 0 0 0 0 3.2783 -1.0865 -0.6688 O 0 0 0 0 0 0 2.9030 -3.4104 -1.9896 C 0 0 0 0 0 0 3.5566 -4.2742 -2.8870 C 0 0 0 0 0 0 2.7869 -5.0475 -3.7760 C 0 0 0 0 0 0 1.3897 -4.9238 -3.7258 C 0 0 0 0 0 0 0.7549 -4.1168 -2.8563 N 0 0 0 0 0 0 1.4881 -3.3782 -1.9868 C 0 0 0 0 0 0 0.6737 -2.5948 -1.0398 C 0 0 0 0 0 0 0.7804 -2.7955 0.3525 C 0 0 0 0 0 0 0.0026 -2.0453 1.2559 C 0 0 0 0 0 0 -0.9156 -1.0741 0.7884 C 0 0 0 0 0 0 -1.0296 -0.8857 -0.6085 C 0 0 0 0 0 0 -0.2483 -1.6368 -1.5076 C 0 0 0 0 0 0 -1.7802 -0.2294 1.7413 C 0 0 0 0 0 0 -3.2715 -0.4848 1.4468 C 0 0 0 0 0 0 -1.5320 -0.5582 3.2295 C 0 0 0 0 0 0 -1.4650 1.2649 1.5328 C 0 0 0 0 0 0 6.0645 2.5057 -5.5135 H 0 0 0 0 0 0 7.0329 1.3015 -6.3741 H 0 0 0 0 0 0 5.2861 1.3882 -6.6371 H 0 0 0 0 0 0 4.4186 -0.7655 -5.7837 H 0 0 0 0 0 0 7.3679 2.0785 -1.4269 H 0 0 0 0 0 0 8.4017 1.1619 -0.3355 H 0 0 0 0 0 0 8.7330 1.1362 -2.0647 H 0 0 0 0 0 0 6.0491 -1.8427 -1.0056 H 0 0 0 0 0 0 4.6343 -4.3385 -2.9026 H 0 0 0 0 0 0 3.2564 -5.7133 -4.4846 H 0 0 0 0 0 0 0.7642 -5.4948 -4.3959 H 0 0 0 0 0 0 1.4732 -3.5313 0.7346 H 0 0 0 0 0 0 0.1359 -2.2378 2.3086 H 0 0 0 0 0 0 -1.7207 -0.1583 -1.0064 H 0 0 0 0 0 0 -0.3529 -1.4807 -2.5712 H 0 0 0 0 0 0 -3.5188 -1.5403 1.5662 H 0 0 0 0 0 0 -3.9144 0.0815 2.1212 H 0 0 0 0 0 0 -3.5446 -0.2002 0.4308 H 0 0 0 0 0 0 -0.4961 -0.3715 3.5152 H 0 0 0 0 0 0 -2.1562 0.0549 3.8802 H 0 0 0 0 0 0 -1.7641 -1.5996 3.4559 H 0 0 0 0 0 0 -1.6910 1.5955 0.5192 H 0 0 0 0 0 0 -2.0428 1.8938 2.2107 H 0 0 0 0 0 0 -0.4091 1.4705 1.7133 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 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00840453 > -29.1609 > 6.11537e-05 > 1 > ZINC00840453-241 $$$$ ZINC00840803 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.7665 -8.9122 0.9903 C 0 0 0 0 0 0 2.3496 -8.4335 -0.4144 C 0 0 0 0 0 0 0.9273 -8.9687 -0.6890 C 0 0 0 0 0 0 3.2933 -9.0493 -1.4660 C 0 0 0 0 0 0 2.4369 -6.8978 -0.4821 C 0 0 0 0 0 0 3.6775 -6.2607 -0.2461 C 0 0 0 0 0 0 3.7969 -4.8590 -0.3019 C 0 0 0 0 0 0 2.6734 -4.0561 -0.5842 C 0 0 0 0 0 0 1.4332 -4.6833 -0.8398 C 0 0 0 0 0 0 1.3161 -6.0862 -0.7846 C 0 0 0 0 0 0 2.8190 -2.5631 -0.6486 C 0 0 0 0 0 0 3.8699 -2.0499 -1.0287 O 0 0 0 0 0 0 1.7629 -1.8810 -0.1743 N 0 0 0 0 0 0 1.5658 -0.4766 -0.1037 C 0 0 0 0 0 0 0.6155 0.0026 0.8253 C 0 0 0 0 0 0 0.3628 1.3842 0.9385 C 0 0 0 0 0 0 1.0602 2.2911 0.1184 C 0 0 0 0 0 0 1.9862 1.8252 -0.8332 C 0 0 0 0 0 0 2.2404 0.4441 -0.9442 C 0 0 0 0 0 0 0.7452 4.0496 0.2670 S 0 0 0 0 0 0 1.0853 4.6900 -1.0115 O 0 0 0 0 0 0 -0.5847 4.2309 0.8668 O 0 0 0 0 0 0 1.9066 4.5867 1.4306 N 0 0 0 0 0 0 1.6992 4.2756 2.8555 C 0 0 0 0 0 0 2.5845 3.0961 3.2982 C 0 0 0 0 0 0 3.9435 3.3548 2.9705 O 0 0 0 0 0 0 4.1385 3.5007 1.5692 C 0 0 0 0 0 0 3.3232 4.6957 1.0395 C 0 0 0 0 0 0 2.1279 -8.4758 1.7592 H 0 0 0 0 0 0 2.6938 -9.9965 1.0803 H 0 0 0 0 0 0 3.7947 -8.6413 1.2294 H 0 0 0 0 0 0 0.5794 -8.6961 -1.6861 H 0 0 0 0 0 0 0.8962 -10.0573 -0.6302 H 0 0 0 0 0 0 0.2072 -8.5912 0.0378 H 0 0 0 0 0 0 4.3351 -8.7806 -1.2919 H 0 0 0 0 0 0 3.2398 -10.1385 -1.4619 H 0 0 0 0 0 0 3.0346 -8.7121 -2.4705 H 0 0 0 0 0 0 4.5574 -6.8457 -0.0232 H 0 0 0 0 0 0 4.7582 -4.3959 -0.1256 H 0 0 0 0 0 0 0.5620 -4.0984 -1.0967 H 0 0 0 0 0 0 0.3482 -6.5168 -0.9886 H 0 0 0 0 0 0 1.0461 -2.4611 0.2301 H 0 0 0 0 0 0 0.0770 -0.6823 1.4645 H 0 0 0 0 0 0 -0.3606 1.7562 1.6496 H 0 0 0 0 0 0 2.4971 2.5303 -1.4728 H 0 0 0 0 0 0 2.9515 0.1117 -1.6868 H 0 0 0 0 0 0 1.9538 5.1593 3.4413 H 0 0 0 0 0 0 0.6475 4.0678 3.0548 H 0 0 0 0 0 0 2.2625 2.1619 2.8382 H 0 0 0 0 0 0 2.5044 2.9561 4.3764 H 0 0 0 0 0 0 3.8681 2.5762 1.0593 H 0 0 0 0 0 0 5.1997 3.6614 1.3775 H 0 0 0 0 0 0 3.4174 4.7798 -0.0437 H 0 0 0 0 0 0 3.7247 5.6204 1.4551 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00840803 > -0.68456 > 9.61738e-05 > 1 > ZINC00840803-242 $$$$ ZINC00840844 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.2382 -0.9963 -2.3790 C 0 0 0 0 0 0 -5.7960 -1.1122 -0.9069 C 0 0 0 0 0 0 -5.5485 -2.6069 -0.6082 C 0 0 0 0 0 0 -6.9389 -0.6340 0.0101 C 0 0 0 0 0 0 -4.5498 -0.2386 -0.6733 C 0 0 0 0 0 0 -4.6224 1.1539 -0.9111 C 0 0 0 0 0 0 -3.5045 1.9851 -0.7074 C 0 0 0 0 0 0 -2.2792 1.4422 -0.2709 C 0 0 0 0 0 0 -2.2012 0.0550 -0.0121 C 0 0 0 0 0 0 -3.3214 -0.7749 -0.2156 C 0 0 0 0 0 0 -1.0997 2.3448 -0.0496 C 0 0 0 0 0 0 -1.2600 3.4969 0.3489 O 0 0 0 0 0 0 0.0853 1.8015 -0.3761 N 0 0 0 0 0 0 1.3869 2.3598 -0.2698 C 0 0 0 0 0 0 2.4750 1.4616 -0.1967 C 0 0 0 0 0 0 3.7946 1.9460 -0.0989 C 0 0 0 0 0 0 4.0295 3.3335 -0.0810 C 0 0 0 0 0 0 2.9579 4.2392 -0.1845 C 0 0 0 0 0 0 1.6382 3.7548 -0.2773 C 0 0 0 0 0 0 5.7066 3.9502 0.0553 S 0 0 0 0 0 0 6.6264 2.8887 -0.3798 O 0 0 0 0 0 0 5.7611 5.2866 -0.5551 O 0 0 0 0 0 0 5.9221 4.1521 1.7656 N 0 0 0 0 0 0 5.3233 5.3164 2.4491 C 0 0 0 0 0 0 4.0562 4.9246 3.2317 C 0 0 0 0 0 0 4.3280 3.7530 4.1826 C 0 0 0 0 0 0 4.8967 2.5676 3.3937 C 0 0 0 0 0 0 6.1637 2.9717 2.6184 C 0 0 0 0 0 0 -5.4408 -1.3091 -3.0541 H 0 0 0 0 0 0 -7.1069 -1.6223 -2.5853 H 0 0 0 0 0 0 -6.5102 0.0242 -2.6482 H 0 0 0 0 0 0 -5.2642 -2.7685 0.4323 H 0 0 0 0 0 0 -6.4463 -3.1997 -0.7862 H 0 0 0 0 0 0 -4.7643 -3.0204 -1.2435 H 0 0 0 0 0 0 -7.2281 0.3965 -0.1959 H 0 0 0 0 0 0 -7.8326 -1.2467 -0.1127 H 0 0 0 0 0 0 -6.6474 -0.6857 1.0598 H 0 0 0 0 0 0 -5.5443 1.6021 -1.2506 H 0 0 0 0 0 0 -3.5872 3.0479 -0.8889 H 0 0 0 0 0 0 -1.2887 -0.3870 0.3601 H 0 0 0 0 0 0 -3.2112 -1.8269 -0.0037 H 0 0 0 0 0 0 0.0285 0.8450 -0.6844 H 0 0 0 0 0 0 2.3098 0.3939 -0.2064 H 0 0 0 0 0 0 4.6305 1.2644 -0.0353 H 0 0 0 0 0 0 3.1560 5.3013 -0.1890 H 0 0 0 0 0 0 0.8356 4.4728 -0.3634 H 0 0 0 0 0 0 6.0651 5.7330 3.1314 H 0 0 0 0 0 0 5.1000 6.1044 1.7287 H 0 0 0 0 0 0 3.2561 4.6575 2.5421 H 0 0 0 0 0 0 3.6929 5.7842 3.7963 H 0 0 0 0 0 0 3.4102 3.4616 4.6943 H 0 0 0 0 0 0 5.0357 4.0587 4.9544 H 0 0 0 0 0 0 4.1413 2.1892 2.7054 H 0 0 0 0 0 0 5.1276 1.7463 4.0731 H 0 0 0 0 0 0 6.5271 2.1380 2.0163 H 0 0 0 0 0 0 6.9655 3.2110 3.3179 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC00840844 > 2.25517 > 5.96627e-05 > 1 > ZINC00840844-243 $$$$ ZINC00844779 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.9591 1.2576 -9.7372 C 0 0 0 0 0 0 8.8003 1.4583 -8.7739 C 0 0 0 0 0 0 7.6664 1.0626 -9.0487 O 0 0 0 0 0 0 9.1765 2.0908 -7.6491 O 0 0 0 0 0 0 8.2303 2.3508 -6.6903 C 0 0 0 0 0 0 7.9723 1.3885 -5.6868 C 0 0 0 0 0 0 7.0064 1.6768 -4.6926 C 0 0 0 0 0 0 6.3185 2.9077 -4.6911 C 0 0 0 0 0 0 6.6027 3.8638 -5.6916 C 0 0 0 0 0 0 7.5634 3.5970 -6.6963 C 0 0 0 0 0 0 7.8961 4.4894 -7.6960 O 0 0 0 0 0 0 7.1725 5.7084 -7.7815 C 0 0 0 0 0 0 5.3225 3.1691 -3.6395 C 0 0 0 0 0 0 4.6781 4.2786 -3.5698 N 0 0 0 0 0 0 3.7843 4.4135 -2.5631 N 0 0 0 0 0 0 2.9983 5.4878 -2.3879 C 0 0 0 0 0 0 3.0173 6.4703 -3.1250 O 0 0 0 0 0 0 2.0436 5.4638 -1.1909 C 0 0 0 0 0 0 1.4687 4.1451 -0.9759 N 0 0 0 0 0 0 0.3553 3.6447 -1.5475 C 0 0 0 0 0 0 0.0236 2.3952 -1.2353 N 0 0 0 0 0 0 1.0334 2.0455 -0.3596 C 0 0 0 0 0 0 1.9560 3.1199 -0.1755 C 0 0 0 0 0 0 3.0818 2.9946 0.6597 C 0 0 0 0 0 0 3.3016 1.7756 1.3320 C 0 0 0 0 0 0 2.4025 0.7011 1.1629 C 0 0 0 0 0 0 1.2765 0.8357 0.3221 C 0 0 0 0 0 0 8.6917 0.2111 -5.7378 O 0 0 0 0 0 0 8.3486 -0.8325 -4.8389 C 0 0 0 0 0 0 10.7362 0.6548 -9.2685 H 0 0 0 0 0 0 9.6176 0.7489 -10.6383 H 0 0 0 0 0 0 10.3830 2.2209 -10.0191 H 0 0 0 0 0 0 6.7839 0.9614 -3.9163 H 0 0 0 0 0 0 6.0728 4.8044 -5.6726 H 0 0 0 0 0 0 7.5241 6.2751 -8.6435 H 0 0 0 0 0 0 6.1047 5.5309 -7.9181 H 0 0 0 0 0 0 7.3267 6.3270 -6.8964 H 0 0 0 0 0 0 5.1397 2.3823 -2.9052 H 0 0 0 0 0 0 3.6955 3.6318 -1.9310 H 0 0 0 0 0 0 1.2379 6.1813 -1.3528 H 0 0 0 0 0 0 2.5778 5.7783 -0.2942 H 0 0 0 0 0 0 -0.2403 4.2246 -2.2401 H 0 0 0 0 0 0 3.7617 3.8220 0.7976 H 0 0 0 0 0 0 4.1567 1.6621 1.9862 H 0 0 0 0 0 0 2.5738 -0.2314 1.6842 H 0 0 0 0 0 0 0.5864 0.0163 0.1900 H 0 0 0 0 0 0 8.5422 -0.5470 -3.8042 H 0 0 0 0 0 0 7.3030 -1.1249 -4.9461 H 0 0 0 0 0 0 8.9588 -1.7088 -5.0575 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 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 33 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 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 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00844779 > 7.6056 > 9.0263e-05 > 1 > ZINC00844779-244 $$$$ ZINC00844782 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.5589 1.4846 -3.9433 C 0 0 0 0 0 0 5.0423 1.7625 -2.5573 C 0 0 0 0 0 0 5.4049 0.7898 -1.7241 N 0 0 0 0 0 0 5.7564 1.4822 -0.5822 C 0 0 0 0 0 0 6.2072 1.0209 0.6708 C 0 0 0 0 0 0 6.4774 1.9323 1.7141 C 0 0 0 0 0 0 6.3024 3.3180 1.5161 C 0 0 0 0 0 0 5.8580 3.8030 0.2698 C 0 0 0 0 0 0 5.5901 2.8854 -0.7637 C 0 0 0 0 0 0 5.1262 3.0221 -2.0672 N 0 0 0 0 0 0 4.7762 4.2675 -2.7407 C 0 0 0 0 0 0 3.3051 4.6417 -2.5399 C 0 0 0 0 0 0 2.6817 5.1633 -3.4605 O 0 0 0 0 0 0 2.7724 4.3745 -1.3384 N 0 0 0 0 0 0 1.5231 4.7293 -0.9442 N 0 0 0 0 0 0 1.1028 4.3579 0.2161 C 0 0 0 0 0 0 1.8238 3.4497 1.1230 C 0 0 0 0 0 0 2.2286 3.9080 2.3915 C 0 0 0 0 0 0 2.9308 3.0519 3.2740 C 0 0 0 0 0 0 3.1894 1.7201 2.8742 C 0 0 0 0 0 0 2.7913 1.2469 1.6026 C 0 0 0 0 0 0 2.1071 2.1254 0.7296 C 0 0 0 0 0 0 3.1037 -0.0593 1.2849 O 0 0 0 0 0 0 2.5852 -0.6058 0.0811 C 0 0 0 0 0 0 3.8807 0.8861 3.7158 O 0 0 0 0 0 0 3.1904 0.1298 4.5850 C 0 0 0 0 0 0 1.9669 0.1084 4.7279 O 0 0 0 0 0 0 4.0979 -0.7497 5.4300 C 0 0 0 0 0 0 3.3864 3.4400 4.5181 O 0 0 0 0 0 0 3.0677 4.7438 4.9799 C 0 0 0 0 0 0 5.2619 1.8837 -4.6741 H 0 0 0 0 0 0 4.4684 0.4100 -4.1046 H 0 0 0 0 0 0 3.5812 1.9393 -4.1043 H 0 0 0 0 0 0 6.3200 -0.0409 0.8260 H 0 0 0 0 0 0 6.8078 1.5632 2.6758 H 0 0 0 0 0 0 6.5102 4.0046 2.3266 H 0 0 0 0 0 0 5.7323 4.8636 0.1138 H 0 0 0 0 0 0 4.9935 4.1839 -3.8058 H 0 0 0 0 0 0 5.4034 5.0722 -2.3571 H 0 0 0 0 0 0 3.3382 3.9011 -0.6484 H 0 0 0 0 0 0 0.1419 4.7433 0.5592 H 0 0 0 0 0 0 2.0042 4.9282 2.6633 H 0 0 0 0 0 0 1.7844 1.8017 -0.2489 H 0 0 0 0 0 0 1.4948 -0.5810 0.0714 H 0 0 0 0 0 0 2.9641 -0.0834 -0.7971 H 0 0 0 0 0 0 2.8930 -1.6480 -0.0014 H 0 0 0 0 0 0 4.7808 -0.1328 6.0132 H 0 0 0 0 0 0 3.5054 -1.3576 6.1132 H 0 0 0 0 0 0 4.6806 -1.4111 4.7895 H 0 0 0 0 0 0 1.9888 4.8965 5.0316 H 0 0 0 0 0 0 3.4667 4.8755 5.9856 H 0 0 0 0 0 0 3.5136 5.5113 4.3459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 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 43 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00844782 > 2.06351 > 0.000118139 > 1 > ZINC00844782-245 $$$$ ZINC00844782 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.5889 0.9186 -0.5130 C 0 0 0 0 0 0 6.1150 2.2493 -0.0875 C 0 0 0 0 0 0 7.0090 3.9010 1.1712 C 0 0 0 0 0 0 7.5722 4.6708 2.1867 C 0 0 0 0 0 0 7.8229 6.0299 1.8895 C 0 0 0 0 0 0 7.5113 6.5746 0.6247 C 0 0 0 0 0 0 6.9427 5.7817 -0.3957 C 0 0 0 0 0 0 6.7014 4.4424 -0.0953 C 0 0 0 0 0 0 6.1525 3.3877 -0.8352 N 0 0 0 0 0 0 5.7059 3.6474 -2.2190 C 0 0 0 0 0 0 4.4289 4.4887 -2.2325 C 0 0 0 0 0 0 4.4921 5.6797 -2.5239 O 0 0 0 0 0 0 3.3193 3.8679 -1.8159 N 0 0 0 0 0 0 2.1111 4.4595 -1.6332 N 0 0 0 0 0 0 1.2683 3.9128 -0.8234 C 0 0 0 0 0 0 1.5934 2.8076 0.0977 C 0 0 0 0 0 0 2.6860 2.9208 0.9838 C 0 0 0 0 0 0 3.0358 1.8515 1.8313 C 0 0 0 0 0 0 2.2740 0.6609 1.7999 C 0 0 0 0 0 0 1.1662 0.5380 0.9291 C 0 0 0 0 0 0 0.8257 1.6258 0.0862 C 0 0 0 0 0 0 0.4830 -0.6598 0.9476 O 0 0 0 0 0 0 -0.7289 -0.7615 0.2130 C 0 0 0 0 0 0 2.6241 -0.4033 2.5924 O 0 0 0 0 0 0 2.2739 -0.3873 3.8922 C 0 0 0 0 0 0 1.7383 0.5476 4.4881 O 0 0 0 0 0 0 2.6292 -1.6813 4.6064 C 0 0 0 0 0 0 4.1254 1.9443 2.6635 O 0 0 0 0 0 0 4.0320 2.9960 3.6163 C 0 0 0 0 0 0 6.2316 0.4872 -1.2812 H 0 0 0 0 0 0 5.5468 0.2289 0.3307 H 0 0 0 0 0 0 4.5823 1.0186 -0.9188 H 0 0 0 0 0 0 7.8132 4.2643 3.1595 H 0 0 0 0 0 0 8.2600 6.6720 2.6466 H 0 0 0 0 0 0 7.7062 7.6237 0.4305 H 0 0 0 0 0 0 6.6877 6.2103 -1.3582 H 0 0 0 0 0 0 5.5345 2.6973 -2.7264 H 0 0 0 0 0 0 6.5039 4.1577 -2.7610 H 0 0 0 0 0 0 3.3724 2.9037 -1.5317 H 0 0 0 0 0 0 0.2473 4.2973 -0.8061 H 0 0 0 0 0 0 3.2665 3.8324 0.9959 H 0 0 0 0 0 0 -0.0090 1.5616 -0.5965 H 0 0 0 0 0 0 -1.4491 -0.0019 0.5205 H 0 0 0 0 0 0 -0.5530 -0.6810 -0.8604 H 0 0 0 0 0 0 -1.1808 -1.7360 0.3988 H 0 0 0 0 0 0 3.7078 -1.8337 4.6025 H 0 0 0 0 0 0 2.2853 -1.6489 5.6402 H 0 0 0 0 0 0 2.1532 -2.5270 4.1104 H 0 0 0 0 0 0 3.0557 3.0111 4.1049 H 0 0 0 0 0 0 4.7850 2.8536 4.3912 H 0 0 0 0 0 0 4.2074 3.9689 3.1564 H 0 0 0 0 0 0 6.6299 2.5583 1.1347 N 0 3 0 0 0 0 6.6746 1.8951 1.8983 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 52 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 52 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 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 28 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 42 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00844782 > 34.715 > 0.000132123 > 1 > ZINC00844782-246 $$$$ ZINC00849277 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.5761 -0.1930 -0.0090 C 0 0 0 0 0 0 -0.9107 1.2755 0.2574 C 0 0 0 0 0 0 0.2372 2.0562 -0.0413 O 0 0 0 0 0 0 0.1659 3.4206 0.1352 C 0 0 0 0 0 0 -0.9861 4.1103 0.5848 C 0 0 0 0 0 0 -0.9657 5.5104 0.7351 C 0 0 0 0 0 0 0.2007 6.2497 0.4486 C 0 0 0 0 0 0 1.3489 5.5622 -0.0103 C 0 0 0 0 0 0 1.3252 4.1626 -0.1599 C 0 0 0 0 0 0 0.1303 7.6604 0.6122 N 0 0 0 0 0 0 1.1177 8.5733 0.6730 C 0 0 0 0 0 0 2.3137 8.2988 0.6194 O 0 0 0 0 0 0 0.7065 10.0416 0.8582 C 0 0 1 0 0 0 0.8772 10.2704 1.9113 H 0 0 0 0 0 0 1.5912 10.9752 0.0168 C 0 0 0 0 0 0 1.1517 12.4441 -0.0766 C 0 0 0 0 0 0 1.9787 13.2321 -0.5342 O 0 0 0 0 0 0 -0.1124 12.8451 0.2226 N 0 0 0 0 0 0 -1.0205 12.1006 1.0088 C 0 0 0 0 0 0 -1.7636 12.5827 1.9601 N 0 0 0 0 0 0 -1.6100 13.8838 2.4508 C 0 0 0 0 0 0 -0.3906 14.3142 3.0465 C 0 0 0 0 0 0 -0.2544 15.6266 3.5525 C 0 0 0 0 0 0 -1.3634 16.4811 3.4625 C 0 0 0 0 0 0 -2.5545 16.0646 2.9066 C 0 0 0 0 0 0 -2.7158 14.7664 2.3972 C 0 0 0 0 0 0 -3.4563 17.0779 2.9516 O 0 0 0 0 0 0 -2.7913 18.1564 3.5582 C 0 0 0 0 0 0 -1.4786 17.7689 3.8738 O 0 0 0 0 0 0 -1.0450 10.3600 0.5310 S 0 0 0 0 0 0 -0.5765 14.1282 -0.3350 C 0 0 0 0 0 0 -0.2958 -0.3457 -1.0514 H 0 0 0 0 0 0 0.2568 -0.5216 0.6129 H 0 0 0 0 0 0 -1.4304 -0.8346 0.2069 H 0 0 0 0 0 0 -1.7514 1.5794 -0.3683 H 0 0 0 0 0 0 -1.1967 1.4027 1.3027 H 0 0 0 0 0 0 -1.8999 3.5877 0.8209 H 0 0 0 0 0 0 -1.8600 6.0084 1.0798 H 0 0 0 0 0 0 2.2609 6.0814 -0.2627 H 0 0 0 0 0 0 2.2095 3.6497 -0.5086 H 0 0 0 0 0 0 -0.7976 8.0397 0.7233 H 0 0 0 0 0 0 2.6122 10.9547 0.4014 H 0 0 0 0 0 0 1.6521 10.6006 -1.0060 H 0 0 0 0 0 0 0.4509 13.6407 3.1152 H 0 0 0 0 0 0 0.6698 15.9637 3.9975 H 0 0 0 0 0 0 -3.6594 14.4595 1.9713 H 0 0 0 0 0 0 -2.7675 19.0041 2.8724 H 0 0 0 0 0 0 -3.3168 18.4442 4.4695 H 0 0 0 0 0 0 -0.1464 14.9642 0.2184 H 0 0 0 0 0 0 -0.2759 14.2359 -1.3787 H 0 0 0 0 0 0 -1.6626 14.2296 -0.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 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 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 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 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00849277 > 13_R_30_11_15_14 > 15.0644 > 8.10283e-05 > 1 > 13_R_30_11_15_14 > 13_R_30_11_15_14 > ZINC00849277-247 $$$$ ZINC00849564 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.2305 -7.5139 0.5872 C 0 0 0 0 0 0 3.4400 -6.9076 1.3163 C 0 0 0 0 0 0 4.5097 -7.9765 1.5835 C 0 0 0 0 0 0 4.0262 -5.7171 0.5410 C 0 0 0 0 0 0 3.0481 -4.6945 0.4619 O 0 0 0 0 0 0 3.4926 -3.5556 -0.2543 C 0 0 0 0 0 0 2.3818 -2.4964 -0.2389 C 0 0 2 0 0 0 1.4115 -2.9551 -0.4352 H 0 0 0 0 0 0 2.6258 -1.3444 -1.2249 C 0 0 0 0 0 0 1.9634 -0.1398 -0.5518 C 0 0 1 0 0 0 2.5340 1.2370 -0.9023 C 0 0 0 0 0 0 1.3264 2.2012 -0.8916 C 0 0 2 0 0 0 0.2234 1.3267 -1.0995 O 0 0 0 0 0 0 0.4916 0.0324 -0.9121 C 0 0 0 0 0 0 -0.2977 -0.8970 -1.0726 O 0 0 0 0 0 0 1.3516 3.1816 -2.0754 C 0 0 0 0 0 0 1.1885 2.9473 0.4127 C 0 0 0 0 0 0 0.1243 2.9127 1.2808 C 0 0 0 0 0 0 0.3826 3.9194 2.6773 S 0 0 0 0 0 0 1.9387 4.3840 1.9989 C 0 0 0 0 0 0 2.2114 3.8050 0.8330 N 0 0 0 0 0 0 2.8206 5.2514 2.6176 N 0 0 0 0 0 0 2.8247 5.8663 3.8119 C 0 0 0 0 0 0 1.7161 6.6259 4.2426 C 0 0 0 0 0 0 1.7429 7.2747 5.4924 C 0 0 0 0 0 0 2.8806 7.1721 6.3160 C 0 0 0 0 0 0 3.9921 6.4221 5.8858 C 0 0 0 0 0 0 3.9654 5.7737 4.6354 C 0 0 0 0 0 0 2.0811 -0.5264 0.9216 C 0 0 0 0 0 0 2.0135 0.2645 1.8592 O 0 0 0 0 0 0 2.3352 -1.8324 1.0147 O 0 0 0 0 0 0 1.4458 -6.7700 0.4447 H 0 0 0 0 0 0 2.5076 -7.8949 -0.3959 H 0 0 0 0 0 0 1.7983 -8.3372 1.1563 H 0 0 0 0 0 0 3.0964 -6.5358 2.2831 H 0 0 0 0 0 0 5.3491 -7.5619 2.1426 H 0 0 0 0 0 0 4.1034 -8.8016 2.1693 H 0 0 0 0 0 0 4.9006 -8.3895 0.6530 H 0 0 0 0 0 0 4.3353 -6.0288 -0.4583 H 0 0 0 0 0 0 4.9106 -5.3353 1.0541 H 0 0 0 0 0 0 3.7074 -3.8487 -1.2831 H 0 0 0 0 0 0 4.4130 -3.1545 0.1738 H 0 0 0 0 0 0 2.2086 -1.5725 -2.2068 H 0 0 0 0 0 0 3.6934 -1.1606 -1.3523 H 0 0 0 0 0 0 3.3260 1.5614 -0.2252 H 0 0 0 0 0 0 2.9752 1.1920 -1.8981 H 0 0 0 0 0 0 0.4521 3.7977 -2.0870 H 0 0 0 0 0 0 2.2084 3.8529 -2.0104 H 0 0 0 0 0 0 1.4068 2.6594 -3.0305 H 0 0 0 0 0 0 -0.7836 2.3367 1.1902 H 0 0 0 0 0 0 3.7257 5.1982 2.1794 H 0 0 0 0 0 0 0.8418 6.7200 3.6154 H 0 0 0 0 0 0 0.8900 7.8524 5.8167 H 0 0 0 0 0 0 2.9008 7.6690 7.2754 H 0 0 0 0 0 0 4.8661 6.3417 6.5152 H 0 0 0 0 0 0 4.8235 5.1977 4.3213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M END > ZINC00849564 > 7_S_31_6_9_8 > 10_S_14_29_11_9 > 12_R_13_17_11_16 > -25.3453 > 6.35486e-05 > 1 > 7_S_31_6_9_8 > 10_S_14_29_11_9 > 12_R_13_17_11_16 > 7_S_31_6_9_8 > 10_S_14_29_11_9 > 12_R_13_17_11_16 > ZINC00849564-248 $$$$ ZINC00852259 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 13.4591 4.9965 -1.5966 C 0 0 0 0 0 0 12.0063 4.6154 -1.7913 C 0 0 0 0 0 0 11.0760 4.8078 -0.7533 C 0 0 0 0 0 0 9.7256 4.4533 -0.9360 C 0 0 0 0 0 0 9.2724 3.9036 -2.1618 C 0 0 0 0 0 0 10.2261 3.7065 -3.1934 C 0 0 0 0 0 0 11.5765 4.0601 -3.0108 C 0 0 0 0 0 0 7.8901 3.5360 -2.3143 N 0 0 0 0 0 0 7.0274 3.3076 -1.1570 C 0 0 0 0 0 0 5.6466 2.8726 -1.6907 C 0 0 2 0 0 0 5.4344 1.8549 -1.3605 H 0 0 0 0 0 0 5.7868 2.8923 -3.2183 C 0 0 0 0 0 0 7.2087 3.3550 -3.4638 C 0 0 0 0 0 0 7.6220 3.5164 -4.6106 O 0 0 0 0 0 0 4.5274 3.8139 -1.2298 C 0 0 0 0 0 0 4.6056 5.0171 -1.4676 O 0 0 0 0 0 0 3.5058 3.2543 -0.5660 N 0 0 0 0 0 0 2.4271 3.9409 -0.1068 N 0 0 0 0 0 0 1.5330 3.3386 0.6006 C 0 0 0 0 0 0 1.6229 1.9568 1.1054 C 0 0 0 0 0 0 2.7656 1.5099 1.8032 C 0 0 0 0 0 0 2.8474 0.1790 2.2758 C 0 0 0 0 0 0 1.7599 -0.6939 2.0494 C 0 0 0 0 0 0 0.5998 -0.2575 1.3689 C 0 0 0 0 0 0 0.5393 1.0791 0.9056 C 0 0 0 0 0 0 -0.4152 -1.1760 1.1960 O 0 0 0 0 0 0 -1.5738 -0.7812 0.4767 C 0 0 0 0 0 0 1.8438 -1.9906 2.4837 O 0 0 0 0 0 0 1.2616 -2.1904 3.7602 C 0 0 0 0 0 0 3.9358 -0.3279 2.9555 O 0 0 0 0 0 0 5.0256 0.5379 3.2362 C 0 0 0 0 0 0 14.0211 4.1487 -1.2046 H 0 0 0 0 0 0 13.9105 5.3015 -2.5412 H 0 0 0 0 0 0 13.5539 5.8267 -0.8962 H 0 0 0 0 0 0 11.3928 5.2314 0.1888 H 0 0 0 0 0 0 9.0500 4.6272 -0.1134 H 0 0 0 0 0 0 9.9501 3.2717 -4.1421 H 0 0 0 0 0 0 12.2796 3.9000 -3.8154 H 0 0 0 0 0 0 6.9556 4.2214 -0.5646 H 0 0 0 0 0 0 7.4605 2.5347 -0.5213 H 0 0 0 0 0 0 5.6467 1.9009 -3.6481 H 0 0 0 0 0 0 5.0958 3.5762 -3.7148 H 0 0 0 0 0 0 3.4938 2.2593 -0.3994 H 0 0 0 0 0 0 0.6264 3.8937 0.8451 H 0 0 0 0 0 0 3.5687 2.2112 1.9735 H 0 0 0 0 0 0 -0.3287 1.4472 0.3798 H 0 0 0 0 0 0 -2.0970 0.0334 0.9791 H 0 0 0 0 0 0 -1.3282 -0.4814 -0.5429 H 0 0 0 0 0 0 -2.2617 -1.6245 0.4145 H 0 0 0 0 0 0 1.3757 -3.2336 4.0539 H 0 0 0 0 0 0 1.7491 -1.5734 4.5164 H 0 0 0 0 0 0 0.1958 -1.9585 3.7534 H 0 0 0 0 0 0 5.4865 0.9097 2.3202 H 0 0 0 0 0 0 4.7165 1.3810 3.8555 H 0 0 0 0 0 0 5.7878 -0.0127 3.7875 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 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 41 1 0 0 0 12 42 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 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 30 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 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00852259 > 10_S_15_9_12_11 > 37.6189 > 7.4991e-05 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC00852259-249 $$$$ ZINC00854328 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.4418 0.0097 1.3472 C 0 0 0 0 0 0 -3.7459 -0.5262 1.3409 C 0 0 0 0 0 0 -4.0085 -1.7186 0.6395 C 0 0 0 0 0 0 -2.9817 -2.3732 -0.0664 C 0 0 0 0 0 0 -1.6777 -1.8383 -0.0559 C 0 0 0 0 0 0 -1.4003 -0.6392 0.6397 C 0 0 0 0 0 0 0.0003 -0.0959 0.6528 C 0 0 0 0 0 0 0.9611 -0.8622 0.6442 O 0 0 0 0 0 0 0.0783 1.2440 0.5892 N 0 0 0 0 0 0 1.2249 2.0835 0.6061 C 0 0 0 0 0 0 1.0570 3.4183 0.1841 C 0 0 0 0 0 0 2.1439 4.3129 0.1894 C 0 0 0 0 0 0 3.4205 3.8966 0.6258 C 0 0 0 0 0 0 3.5837 2.5620 1.0590 C 0 0 0 0 0 0 2.4998 1.6636 1.0528 C 0 0 0 0 0 0 4.4586 4.7649 0.6261 N 0 0 0 0 0 0 5.5978 4.6955 1.5430 C 0 0 0 0 0 0 6.8999 4.3932 0.7778 C 0 0 0 0 0 0 7.1052 5.3877 -0.2220 O 0 0 0 0 0 0 6.0362 5.4172 -1.1642 C 0 0 0 0 0 0 4.7046 5.7269 -0.4500 C 0 0 0 0 0 0 -5.6645 -2.4029 0.6402 S 0 0 0 0 0 0 -6.6114 -1.3199 0.9452 O 0 0 0 0 0 0 -5.8281 -3.2232 -0.5690 O 0 0 0 0 0 0 -5.6548 -3.4804 2.0006 N 0 0 0 0 0 0 -4.9940 -4.7964 1.8902 C 0 0 0 0 0 0 -3.6261 -4.8044 2.5973 C 0 0 0 0 0 0 -3.7459 -4.3220 4.0477 C 0 0 0 0 0 0 -4.3912 -2.9315 4.0785 C 0 0 0 0 0 0 -5.7574 -2.9355 3.3689 C 0 0 0 0 0 0 -2.2492 0.9112 1.9114 H 0 0 0 0 0 0 -4.5478 -0.0387 1.8768 H 0 0 0 0 0 0 -3.2011 -3.2851 -0.6031 H 0 0 0 0 0 0 -0.8849 -2.3481 -0.5869 H 0 0 0 0 0 0 -0.8078 1.7062 0.4701 H 0 0 0 0 0 0 0.0939 3.7731 -0.1519 H 0 0 0 0 0 0 1.9805 5.3315 -0.1282 H 0 0 0 0 0 0 4.5462 2.1998 1.3855 H 0 0 0 0 0 0 2.6752 0.6564 1.3993 H 0 0 0 0 0 0 5.6926 5.6573 2.0489 H 0 0 0 0 0 0 5.4383 3.9613 2.3325 H 0 0 0 0 0 0 6.8635 3.4018 0.3233 H 0 0 0 0 0 0 7.7483 4.3994 1.4623 H 0 0 0 0 0 0 5.9777 4.4633 -1.6911 H 0 0 0 0 0 0 6.2461 6.1804 -1.9138 H 0 0 0 0 0 0 3.9011 5.7192 -1.1864 H 0 0 0 0 0 0 4.7343 6.7324 -0.0283 H 0 0 0 0 0 0 -5.6461 -5.5471 2.3381 H 0 0 0 0 0 0 -4.8849 -5.0783 0.8422 H 0 0 0 0 0 0 -2.9213 -4.1714 2.0587 H 0 0 0 0 0 0 -3.2065 -5.8108 2.5744 H 0 0 0 0 0 0 -2.7627 -4.2932 4.5184 H 0 0 0 0 0 0 -4.3504 -5.0243 4.6231 H 0 0 0 0 0 0 -3.7260 -2.2087 3.6066 H 0 0 0 0 0 0 -4.5140 -2.6022 5.1109 H 0 0 0 0 0 0 -6.1801 -1.9304 3.3450 H 0 0 0 0 0 0 -6.4645 -3.5471 3.9304 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 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 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00854328 > 26.8306 > 0.000127519 > 1 > ZINC00854328-250 $$$$ ZINC00862234 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.8009 7.0584 -2.1635 C 0 0 0 0 0 0 5.3524 7.1083 -2.0451 N 0 0 0 0 0 0 4.4983 8.1150 -2.3196 C 0 0 0 0 0 0 3.2203 7.8206 -2.0782 N 0 0 0 0 0 0 3.2264 6.5185 -1.6319 N 0 0 0 0 0 0 4.5093 6.1434 -1.6309 C 0 0 0 0 0 0 5.0847 4.5499 -1.1499 S 0 0 0 0 0 0 3.5137 3.8521 -0.5421 C 0 0 0 0 0 0 3.6289 2.4431 0.0588 C 0 0 0 0 0 0 4.7225 2.1059 0.5166 O 0 0 0 0 0 0 2.5256 1.6386 0.0911 N 0 0 0 0 0 0 1.1750 2.2320 0.0485 C 0 0 0 0 0 0 0.3252 1.7259 1.2183 C 0 0 0 0 0 0 0.1878 0.2047 1.1857 C 0 0 0 0 0 0 1.4797 -0.5009 0.8131 C 0 0 0 0 0 0 2.5955 0.2069 0.2817 C 0 0 0 0 0 0 3.7382 -0.5464 -0.1006 C 0 0 0 0 0 0 3.7876 -1.9411 0.0777 C 0 0 0 0 0 0 2.6885 -2.6195 0.6283 C 0 0 0 0 0 0 1.5369 -1.8996 0.9882 C 0 0 0 0 0 0 4.9538 9.4503 -2.8143 C 0 0 0 0 0 0 5.4676 10.2933 -1.7453 N 0 0 0 0 0 0 6.0474 11.5009 -1.8596 C 0 0 0 0 0 0 6.3114 12.0856 -3.1170 C 0 0 0 0 0 0 6.9214 13.3524 -3.1998 C 0 0 0 0 0 0 7.2780 14.0559 -2.0232 C 0 0 0 0 0 0 7.0107 13.4646 -0.7735 C 0 0 0 0 0 0 6.4007 12.1989 -0.6888 C 0 0 0 0 0 0 7.8770 15.2960 -2.0106 O 0 0 0 0 0 0 8.1519 15.9204 -3.2560 C 0 0 0 0 0 0 7.0744 6.5319 -3.0779 H 0 0 0 0 0 0 7.2239 8.0625 -2.1860 H 0 0 0 0 0 0 7.2257 6.5298 -1.3096 H 0 0 0 0 0 0 2.8187 3.8357 -1.3820 H 0 0 0 0 0 0 3.1117 4.5185 0.2213 H 0 0 0 0 0 0 0.7089 1.9607 -0.8998 H 0 0 0 0 0 0 1.1588 3.3197 0.0965 H 0 0 0 0 0 0 -0.6601 2.1933 1.2199 H 0 0 0 0 0 0 0.8079 2.0202 2.1517 H 0 0 0 0 0 0 -0.5636 -0.0764 0.4468 H 0 0 0 0 0 0 -0.1688 -0.1593 2.1501 H 0 0 0 0 0 0 4.6015 -0.0716 -0.5430 H 0 0 0 0 0 0 4.6724 -2.4891 -0.2118 H 0 0 0 0 0 0 2.7251 -3.6905 0.7653 H 0 0 0 0 0 0 0.6886 -2.4298 1.3962 H 0 0 0 0 0 0 5.7154 9.3025 -3.5806 H 0 0 0 0 0 0 4.1112 9.9508 -3.2939 H 0 0 0 0 0 0 5.1958 9.9939 -0.8184 H 0 0 0 0 0 0 6.0509 11.5785 -4.0332 H 0 0 0 0 0 0 7.1043 13.7627 -4.1805 H 0 0 0 0 0 0 7.2777 13.9908 0.1310 H 0 0 0 0 0 0 6.2104 11.7742 0.2858 H 0 0 0 0 0 0 7.2376 16.0960 -3.8244 H 0 0 0 0 0 0 8.6193 16.8887 -3.0773 H 0 0 0 0 0 0 8.8431 15.3267 -3.8557 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 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 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00862234 > 20.7401 > 6.50206e-05 > 1 > ZINC00862234-251 $$$$ ZINC00864062 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.1975 -6.1909 -1.5682 C 0 0 0 0 0 0 3.9721 -7.0622 -1.2483 C 0 0 0 0 0 0 3.8922 -7.4275 0.1617 N 0 0 0 0 0 0 4.1545 -8.6141 0.7589 C 0 0 0 0 0 0 3.9189 -8.5946 2.0746 N 0 0 0 0 0 0 3.4800 -7.3258 2.3649 N 0 0 0 0 0 0 3.4737 -6.6767 1.2014 C 0 0 0 0 0 0 2.9555 -5.0007 0.9996 S 0 0 0 0 0 0 2.6045 -4.5894 2.7472 C 0 0 0 0 0 0 2.1350 -3.1545 2.9888 C 0 0 0 0 0 0 1.8850 -2.7824 4.1335 O 0 0 0 0 0 0 2.0181 -2.3600 1.9151 N 0 0 0 0 0 0 1.6172 -1.0675 1.9544 N 0 0 0 0 0 0 1.5318 -0.3659 0.8741 C 0 0 0 0 0 0 1.8661 -0.9169 -0.5017 C 0 0 0 0 0 0 1.0847 1.0427 1.0001 C 0 0 0 0 0 0 0.7616 1.6089 2.2564 C 0 0 0 0 0 0 0.3421 2.9496 2.3255 C 0 0 0 0 0 0 0.2564 3.6895 1.1368 C 0 0 0 0 0 0 0.5581 3.1732 -0.0681 N 0 0 0 0 0 0 0.9594 1.8876 -0.1263 C 0 0 0 0 0 0 4.6157 -9.8236 0.0821 C 0 0 0 0 0 0 3.8988 -11.0275 0.2393 C 0 0 0 0 0 0 4.3236 -12.2032 -0.4108 C 0 0 0 0 0 0 5.4808 -12.1908 -1.2287 C 0 0 0 0 0 0 6.1969 -10.9862 -1.3738 C 0 0 0 0 0 0 5.7734 -9.8113 -0.7228 C 0 0 0 0 0 0 5.9676 -13.2890 -1.9022 O 0 0 0 0 0 0 5.2882 -14.5263 -1.7456 C 0 0 0 0 0 0 5.1668 -5.2433 -1.0300 H 0 0 0 0 0 0 6.1300 -6.6887 -1.3047 H 0 0 0 0 0 0 5.2381 -5.9595 -2.6330 H 0 0 0 0 0 0 3.9841 -7.9682 -1.8543 H 0 0 0 0 0 0 3.0570 -6.5340 -1.5190 H 0 0 0 0 0 0 3.5026 -4.7550 3.3432 H 0 0 0 0 0 0 1.8383 -5.2645 3.1297 H 0 0 0 0 0 0 2.2422 -2.7390 1.0072 H 0 0 0 0 0 0 2.6720 -0.3404 -0.9567 H 0 0 0 0 0 0 2.1866 -1.9569 -0.5102 H 0 0 0 0 0 0 0.9973 -0.8548 -1.1576 H 0 0 0 0 0 0 0.8295 1.0337 3.1690 H 0 0 0 0 0 0 0.0908 3.4012 3.2737 H 0 0 0 0 0 0 -0.0621 4.7214 1.1533 H 0 0 0 0 0 0 1.1853 1.5372 -1.1222 H 0 0 0 0 0 0 3.0186 -11.0476 0.8664 H 0 0 0 0 0 0 3.7447 -13.1018 -0.2628 H 0 0 0 0 0 0 7.0855 -10.9688 -1.9880 H 0 0 0 0 0 0 6.3474 -8.9049 -0.8358 H 0 0 0 0 0 0 4.2625 -14.4670 -2.1119 H 0 0 0 0 0 0 5.8008 -15.2939 -2.3253 H 0 0 0 0 0 0 5.2828 -14.8492 -0.7037 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 7 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 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 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 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00864062 > -17.1907 > 0.000103749 > 1 > ZINC00864062-252 $$$$ ZINC00866174 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7329 0.9484 0.4688 C 0 0 0 0 0 0 -0.5705 1.3758 0.7881 C 0 0 0 0 0 0 -0.8927 2.7465 0.7534 C 0 0 0 0 0 0 0.0896 3.6942 0.3988 C 0 0 0 0 0 0 -0.2275 5.0675 0.3637 C 0 0 0 0 0 0 0.7620 6.0004 0.0000 C 0 0 0 0 0 0 2.0695 5.5818 -0.3129 C 0 0 0 0 0 0 2.3889 4.2096 -0.2784 C 0 0 0 0 0 0 1.4029 3.2642 0.0767 C 0 0 0 0 0 0 1.7182 1.8903 0.1135 C 0 0 0 0 0 0 0.3739 7.7456 0.0133 S 0 0 0 0 0 0 1.2866 8.4402 -0.9046 O 0 0 0 0 0 0 -1.0790 7.9078 -0.1374 O 0 0 0 0 0 0 0.7887 8.2869 1.6981 C 0 0 0 0 0 0 0.5819 9.7989 1.8123 C 0 0 0 0 0 0 0.8220 10.2881 3.1969 C 0 0 0 0 0 0 2.0524 10.4621 3.6893 N 0 0 0 0 0 0 2.0350 10.8757 5.0137 N 0 0 0 0 0 0 0.7885 10.9808 5.4904 C 0 0 0 0 0 0 -0.4803 10.5919 4.3402 S 0 0 0 0 0 0 0.4727 11.4048 6.8037 N 0 0 0 0 0 0 1.2806 11.5252 7.8690 C 0 0 0 0 0 0 2.4681 11.2123 7.8884 O 0 0 0 0 0 0 0.6246 12.0670 9.1485 C 0 0 0 0 0 0 1.3015 13.3792 9.5994 C 0 0 0 0 0 0 0.6716 13.9235 10.8933 C 0 0 0 0 0 0 0.7174 12.8751 12.0163 C 0 0 0 0 0 0 0.0529 11.5599 11.5793 C 0 0 0 0 0 0 0.6849 11.0223 10.2837 C 0 0 0 0 0 0 0.9775 -0.1038 0.4951 H 0 0 0 0 0 0 -1.3248 0.6509 1.0586 H 0 0 0 0 0 0 -1.8963 3.0635 0.9979 H 0 0 0 0 0 0 -1.2216 5.4150 0.6055 H 0 0 0 0 0 0 2.8165 6.3150 -0.5827 H 0 0 0 0 0 0 3.3907 3.8883 -0.5249 H 0 0 0 0 0 0 2.7147 1.5515 -0.1306 H 0 0 0 0 0 0 0.1538 7.7383 2.3902 H 0 0 0 0 0 0 1.8271 8.0243 1.8959 H 0 0 0 0 0 0 1.2510 10.3245 1.1294 H 0 0 0 0 0 0 -0.4340 10.0630 1.5157 H 0 0 0 0 0 0 -0.4930 11.6348 6.9598 H 0 0 0 0 0 0 -0.4246 12.2827 8.9418 H 0 0 0 0 0 0 2.3682 13.2094 9.7602 H 0 0 0 0 0 0 1.2307 14.1297 8.8109 H 0 0 0 0 0 0 -0.3622 14.2163 10.7057 H 0 0 0 0 0 0 1.1949 14.8272 11.2086 H 0 0 0 0 0 0 0.2266 13.2631 12.9098 H 0 0 0 0 0 0 1.7552 12.6844 12.2946 H 0 0 0 0 0 0 -1.0157 11.7201 11.4301 H 0 0 0 0 0 0 0.1449 10.8171 12.3728 H 0 0 0 0 0 0 0.1782 10.1054 9.9795 H 0 0 0 0 0 0 1.7232 10.7447 10.4765 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 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 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 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00866174 > -36.2065 > 7.87728e-05 > 1 > ZINC00866174-253 $$$$ ZINC00868537 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.6023 10.9889 -2.2296 C 0 0 0 0 0 0 -2.2675 11.2620 -1.5111 C 0 0 0 0 0 0 -1.7721 10.0812 -0.7685 N 0 0 0 0 0 0 -2.4405 9.6566 0.3371 C 0 0 0 0 0 0 -3.2277 10.3895 0.9349 O 0 0 0 0 0 0 -2.3778 8.1948 0.8095 C 0 0 0 0 0 0 -1.1987 7.3427 0.3022 C 0 0 2 0 0 0 -0.3081 7.6350 0.8606 H 0 0 0 0 0 0 -0.8511 7.6846 -1.4434 S 0 0 0 0 0 0 -0.5967 9.4567 -1.2345 C 0 0 0 0 0 0 0.5332 10.0546 -1.4689 N 0 0 0 0 0 0 0.7668 11.3897 -1.1182 C 0 0 0 0 0 0 1.2180 12.2808 -2.1121 C 0 0 0 0 0 0 1.4798 13.6293 -1.8010 C 0 0 0 0 0 0 1.3094 14.1091 -0.4804 C 0 0 0 0 0 0 0.8808 13.2073 0.5192 C 0 0 0 0 0 0 0.6205 11.8590 0.2078 C 0 0 0 0 0 0 1.5752 15.5312 -0.1154 C 0 0 0 0 0 0 1.4506 15.9758 1.0271 O 0 0 0 0 0 0 1.9651 16.2807 -1.1628 O 0 0 0 0 0 0 2.2511 17.6536 -0.9624 C 0 0 0 0 0 0 -1.4199 5.8538 0.6092 C 0 0 0 0 0 0 -1.9341 5.5423 1.6805 O 0 0 0 0 0 0 -1.0044 4.9676 -0.3149 N 0 0 0 0 0 0 -1.0701 3.5471 -0.3138 C 0 0 0 0 0 0 -1.8923 2.7927 0.5590 C 0 0 0 0 0 0 -1.9095 1.3865 0.4817 C 0 0 0 0 0 0 -1.1139 0.7196 -0.4683 C 0 0 0 0 0 0 -0.3021 1.4621 -1.3456 C 0 0 0 0 0 0 -0.2837 2.8682 -1.2699 C 0 0 0 0 0 0 -3.5148 10.1563 -2.9280 H 0 0 0 0 0 0 -4.4018 10.7566 -1.5250 H 0 0 0 0 0 0 -3.9181 11.8645 -2.7973 H 0 0 0 0 0 0 -2.3743 12.1062 -0.8270 H 0 0 0 0 0 0 -1.5613 11.5921 -2.2728 H 0 0 0 0 0 0 -3.3193 7.7330 0.5087 H 0 0 0 0 0 0 -2.3837 8.1938 1.9007 H 0 0 0 0 0 0 1.3591 11.9319 -3.1250 H 0 0 0 0 0 0 1.8156 14.2870 -2.5896 H 0 0 0 0 0 0 0.7516 13.5483 1.5371 H 0 0 0 0 0 0 0.3036 11.1931 0.9970 H 0 0 0 0 0 0 2.5504 18.1126 -1.9044 H 0 0 0 0 0 0 1.3734 18.1826 -0.5885 H 0 0 0 0 0 0 3.0647 17.7804 -0.2470 H 0 0 0 0 0 0 -0.5580 5.3804 -1.1195 H 0 0 0 0 0 0 -2.5262 3.2661 1.2935 H 0 0 0 0 0 0 -2.5379 0.8202 1.1538 H 0 0 0 0 0 0 -1.1291 -0.3595 -0.5250 H 0 0 0 0 0 0 0.3073 0.9520 -2.0775 H 0 0 0 0 0 0 0.3472 3.4180 -1.9531 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 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 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 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00868537 > 7_S_9_22_6_8 > 12.8738 > 0.000125185 > 1 > 7_S_9_22_6_8 > 7_S_9_22_6_8 > ZINC00868537-254 $$$$ ZINC00868603 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3374 0.8177 -1.7772 C 0 0 0 0 0 0 1.2256 0.3104 -0.3272 C 0 0 0 0 0 0 1.7849 1.2688 0.6525 N 0 0 0 0 0 0 3.1269 1.4866 0.6845 C 0 0 0 0 0 0 3.9206 0.6918 0.1822 O 0 0 0 0 0 0 3.7199 2.8076 1.2013 C 0 0 0 0 0 0 2.8249 3.6684 2.1128 C 0 0 2 0 0 0 2.8040 3.2033 3.0996 H 0 0 0 0 0 0 1.1147 3.6899 1.5132 S 0 0 0 0 0 0 0.8892 1.9016 1.5391 C 0 0 0 0 0 0 0.0231 1.2965 2.2962 N 0 0 0 0 0 0 -0.0070 -0.0950 2.4475 C 0 0 0 0 0 0 -1.2201 -0.7735 2.2171 C 0 0 0 0 0 0 -1.3030 -2.1706 2.3734 C 0 0 0 0 0 0 -0.1688 -2.9151 2.7804 C 0 0 0 0 0 0 1.0353 -2.2302 3.0333 C 0 0 0 0 0 0 1.1186 -0.8338 2.8793 C 0 0 0 0 0 0 -0.1582 -4.2812 2.9561 O 0 0 0 0 0 0 -1.3565 -4.9986 2.7007 C 0 0 0 0 0 0 3.4267 5.0668 2.3177 C 0 0 0 0 0 0 4.6435 5.1724 2.4486 O 0 0 0 0 0 0 2.5696 6.1034 2.3718 N 0 0 0 0 0 0 2.8259 7.4906 2.5495 C 0 0 0 0 0 0 1.7278 8.3095 2.8858 C 0 0 0 0 0 0 1.8919 9.6968 3.0642 C 0 0 0 0 0 0 3.1648 10.2950 2.9011 C 0 0 0 0 0 0 4.2566 9.4767 2.5547 C 0 0 0 0 0 0 4.0959 8.0895 2.3761 C 0 0 0 0 0 0 3.4170 11.6403 3.0549 O 0 0 0 0 0 0 2.3372 12.4883 3.4170 C 0 0 0 0 0 0 0.8822 0.1074 -2.4680 H 0 0 0 0 0 0 0.8294 1.7739 -1.9045 H 0 0 0 0 0 0 2.3766 0.9435 -2.0836 H 0 0 0 0 0 0 1.7295 -0.6529 -0.2260 H 0 0 0 0 0 0 0.1703 0.1076 -0.1447 H 0 0 0 0 0 0 4.0065 3.3832 0.3200 H 0 0 0 0 0 0 4.6521 2.5773 1.7198 H 0 0 0 0 0 0 -2.0967 -0.2210 1.9112 H 0 0 0 0 0 0 -2.2510 -2.6464 2.1771 H 0 0 0 0 0 0 1.9049 -2.7856 3.3524 H 0 0 0 0 0 0 2.0556 -0.3410 3.0920 H 0 0 0 0 0 0 -1.1844 -6.0603 2.8766 H 0 0 0 0 0 0 -2.1606 -4.6806 3.3657 H 0 0 0 0 0 0 -1.6766 -4.8839 1.6642 H 0 0 0 0 0 0 1.5972 5.8463 2.2979 H 0 0 0 0 0 0 0.7447 7.8819 3.0169 H 0 0 0 0 0 0 1.0237 10.2813 3.3261 H 0 0 0 0 0 0 5.2323 9.9206 2.4220 H 0 0 0 0 0 0 4.9647 7.5122 2.0989 H 0 0 0 0 0 0 1.9127 12.2039 4.3807 H 0 0 0 0 0 0 2.6990 13.5126 3.5061 H 0 0 0 0 0 0 1.5530 12.4808 2.6589 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 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00868603 > 7_S_9_20_6_8 > 11.3122 > 8.0697e-05 > 1 > 7_S_9_20_6_8 > 7_S_9_20_6_8 > ZINC00868603-255 $$$$ ZINC00868639 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.6485 11.0104 -2.1402 C 0 0 0 0 0 0 -2.3110 11.2809 -1.4260 C 0 0 0 0 0 0 -1.8018 10.0911 -0.7076 N 0 0 0 0 0 0 -2.4595 9.6422 0.3949 C 0 0 0 0 0 0 -3.2482 10.3586 1.0105 O 0 0 0 0 0 0 -2.3824 8.1731 0.8417 C 0 0 0 0 0 0 -1.2007 7.3387 0.3113 C 0 0 2 0 0 0 -0.3083 7.6279 0.8685 H 0 0 0 0 0 0 -0.8681 7.7134 -1.4304 S 0 0 0 0 0 0 -0.6252 9.4835 -1.1924 C 0 0 0 0 0 0 0.4987 10.0936 -1.4240 N 0 0 0 0 0 0 0.7249 11.4241 -1.0516 C 0 0 0 0 0 0 1.1622 12.3358 -2.0330 C 0 0 0 0 0 0 1.4160 13.6807 -1.7002 C 0 0 0 0 0 0 1.2515 14.1360 -0.3702 C 0 0 0 0 0 0 0.8372 13.2136 0.6165 C 0 0 0 0 0 0 0.5848 11.8690 0.2834 C 0 0 0 0 0 0 1.5093 15.5535 0.0172 C 0 0 0 0 0 0 1.3901 15.9775 1.1681 O 0 0 0 0 0 0 1.8856 16.3238 -1.0222 O 0 0 0 0 0 0 2.1638 17.6962 -0.8063 C 0 0 0 0 0 0 2.5654 18.3434 -2.1345 C 0 0 0 0 0 0 -1.4088 5.8431 0.5938 C 0 0 0 0 0 0 -1.9138 5.5091 1.6627 O 0 0 0 0 0 0 -0.9924 4.9762 -0.3481 N 0 0 0 0 0 0 -1.0474 3.5555 -0.3712 C 0 0 0 0 0 0 -1.8583 2.7798 0.4934 C 0 0 0 0 0 0 -1.8653 1.3750 0.3918 C 0 0 0 0 0 0 -1.0708 0.7308 -0.5746 C 0 0 0 0 0 0 -0.2702 1.4946 -1.4439 C 0 0 0 0 0 0 -0.2620 2.8993 -1.3439 C 0 0 0 0 0 0 -3.5598 10.1909 -2.8537 H 0 0 0 0 0 0 -4.4415 10.7599 -1.4345 H 0 0 0 0 0 0 -3.9747 11.8935 -2.6904 H 0 0 0 0 0 0 -2.4193 12.1122 -0.7265 H 0 0 0 0 0 0 -1.6125 11.6295 -2.1866 H 0 0 0 0 0 0 -3.3226 7.7093 0.5398 H 0 0 0 0 0 0 -2.3803 8.1533 1.9327 H 0 0 0 0 0 0 1.2985 12.0059 -3.0529 H 0 0 0 0 0 0 1.7410 14.3548 -2.4794 H 0 0 0 0 0 0 0.7128 13.5359 1.6411 H 0 0 0 0 0 0 0.2786 11.1870 1.0630 H 0 0 0 0 0 0 1.2830 18.1928 -0.3964 H 0 0 0 0 0 0 2.9690 17.8008 -0.0775 H 0 0 0 0 0 0 3.4539 17.8671 -2.5495 H 0 0 0 0 0 0 1.7641 18.2600 -2.8690 H 0 0 0 0 0 0 2.7859 19.4022 -1.9985 H 0 0 0 0 0 0 -0.5542 5.4063 -1.1481 H 0 0 0 0 0 0 -2.4910 3.2355 1.2399 H 0 0 0 0 0 0 -2.4851 0.7924 1.0579 H 0 0 0 0 0 0 -1.0782 -0.3472 -0.6499 H 0 0 0 0 0 0 0.3384 1.0019 -2.1883 H 0 0 0 0 0 0 0.3604 3.4656 -2.0213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 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 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00868639 > 7_S_9_23_6_8 > 13.9483 > 5.47549e-05 > 1 > 7_S_9_23_6_8 > 7_S_9_23_6_8 > ZINC00868639-256 $$$$ ZINC00869062 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0074 3.7166 9.6345 C 0 0 0 0 0 0 -2.8267 4.3848 8.9247 C 0 0 0 0 0 0 -2.7365 3.8863 7.6016 O 0 0 0 0 0 0 -1.7623 4.3378 6.7884 C 0 0 0 0 0 0 -0.9267 5.1770 7.1295 O 0 0 0 0 0 0 -1.7995 3.7174 5.4318 C 0 0 0 0 0 0 -0.8352 4.0945 4.4711 C 0 0 0 0 0 0 -0.8435 3.5259 3.1826 C 0 0 0 0 0 0 -1.8119 2.5638 2.8282 C 0 0 0 0 0 0 -2.7860 2.1897 3.7840 C 0 0 0 0 0 0 -2.7766 2.7591 5.0726 C 0 0 0 0 0 0 -1.7593 2.0491 1.5043 N 0 0 0 0 0 0 -2.3643 0.9760 0.9649 C 0 0 0 0 0 0 -3.1084 0.2133 1.5755 O 0 0 0 0 0 0 -2.0835 0.7074 -0.5139 C 0 0 0 0 0 0 -0.7130 1.6866 -1.2245 S 0 0 0 0 0 0 -0.7278 1.0375 -2.8646 C 0 0 0 0 0 0 -1.6350 0.1825 -3.3363 N 0 0 0 0 0 0 -1.2715 -0.0537 -4.6423 N 0 0 0 0 0 0 -0.1701 0.6728 -4.8536 C 0 0 0 0 0 0 0.2067 1.3827 -3.7690 N 0 0 0 0 0 0 1.3288 2.2919 -3.6062 C 0 0 0 0 0 0 0.5273 0.6847 -6.1346 C 0 0 0 0 0 0 -0.0207 1.4366 -7.1946 C 0 0 0 0 0 0 0.6296 1.4877 -8.4422 C 0 0 0 0 0 0 1.8317 0.7820 -8.6353 C 0 0 0 0 0 0 2.3790 0.0206 -7.5850 C 0 0 0 0 0 0 1.7313 -0.0377 -6.3320 C 0 0 0 0 0 0 2.3315 -0.8860 -5.2233 C 0 0 0 0 0 0 -4.9442 3.9245 9.1171 H 0 0 0 0 0 0 -3.8784 2.6347 9.6755 H 0 0 0 0 0 0 -4.1017 4.0813 10.6573 H 0 0 0 0 0 0 -1.8993 4.1801 9.4618 H 0 0 0 0 0 0 -2.9629 5.4672 8.9044 H 0 0 0 0 0 0 -0.0801 4.8266 4.7218 H 0 0 0 0 0 0 -0.0920 3.8353 2.4710 H 0 0 0 0 0 0 -3.5578 1.4709 3.5535 H 0 0 0 0 0 0 -3.5333 2.4484 5.7784 H 0 0 0 0 0 0 -1.1381 2.5228 0.8650 H 0 0 0 0 0 0 -2.9983 0.9060 -1.0735 H 0 0 0 0 0 0 -1.8625 -0.3543 -0.6316 H 0 0 0 0 0 0 2.0218 1.8881 -2.8680 H 0 0 0 0 0 0 1.8570 2.4297 -4.5498 H 0 0 0 0 0 0 0.9678 3.2619 -3.2637 H 0 0 0 0 0 0 -0.9467 1.9741 -7.0472 H 0 0 0 0 0 0 0.2044 2.0646 -9.2508 H 0 0 0 0 0 0 2.3307 0.8178 -9.5932 H 0 0 0 0 0 0 3.2971 -0.5247 -7.7513 H 0 0 0 0 0 0 1.5791 -1.5530 -4.8000 H 0 0 0 0 0 0 3.1488 -1.5048 -5.5946 H 0 0 0 0 0 0 2.7226 -0.2547 -4.4257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00869062 > 4.11697 > 9.34209e-05 > 1 > ZINC00869062-257 $$$$ ZINC00870601 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0631 8.3560 -2.4879 C 0 0 0 0 0 0 -0.1273 7.8624 -1.3940 C 0 0 0 0 0 0 -0.5886 7.4628 -0.3248 O 0 0 0 0 0 0 1.1785 7.8472 -1.6815 N 0 0 0 0 0 0 2.2398 7.6255 -0.7717 C 0 0 0 0 0 0 2.4587 6.5204 0.1185 C 0 0 0 0 0 0 3.6074 6.6951 0.7263 N 0 0 0 0 0 0 4.1284 7.8931 0.2145 O 0 0 0 0 0 0 3.2591 8.4433 -0.7373 N 0 0 0 0 0 0 1.6978 5.2803 0.3769 C 0 0 0 0 0 0 -0.0104 3.8639 0.8299 C 0 0 0 0 0 0 -1.2552 3.2959 1.0880 C 0 0 0 0 0 0 -1.2835 1.9016 1.3111 C 0 0 0 0 0 0 -0.1031 1.1291 1.2661 C 0 0 0 0 0 0 1.1530 1.7185 0.9982 C 0 0 0 0 0 0 1.1745 3.0982 0.7867 C 0 0 0 0 0 0 2.1983 4.0083 0.4961 N 0 0 0 0 0 0 3.5791 3.5310 0.2998 C 0 0 0 0 0 0 3.9810 3.7326 -1.1490 C 0 0 0 0 0 0 3.3022 3.0484 -2.1767 C 0 0 0 0 0 0 3.6452 3.2669 -3.5248 C 0 0 0 0 0 0 4.6753 4.1747 -3.8733 C 0 0 0 0 0 0 5.3529 4.8486 -2.8303 C 0 0 0 0 0 0 5.0136 4.6295 -1.4826 C 0 0 0 0 0 0 5.0818 4.4410 -5.3345 C 0 0 0 0 0 0 6.5617 4.0598 -5.5350 C 0 0 0 0 0 0 4.2470 3.6303 -6.3495 C 0 0 0 0 0 0 4.8903 5.9359 -5.6585 C 0 0 0 0 0 0 -2.0997 8.3246 -2.1500 H 0 0 0 0 0 0 -0.8306 9.3871 -2.7564 H 0 0 0 0 0 0 -0.9791 7.7355 -3.3806 H 0 0 0 0 0 0 1.4491 8.2872 -2.5491 H 0 0 0 0 0 0 -2.1633 3.8837 1.1217 H 0 0 0 0 0 0 -2.2297 1.4138 1.5201 H 0 0 0 0 0 0 -0.1628 0.0603 1.4410 H 0 0 0 0 0 0 2.0454 1.1096 0.9654 H 0 0 0 0 0 0 4.2367 4.0847 0.9719 H 0 0 0 0 0 0 3.6809 2.4807 0.5655 H 0 0 0 0 0 0 2.5115 2.3529 -1.9386 H 0 0 0 0 0 0 3.1014 2.7181 -4.2780 H 0 0 0 0 0 0 6.1490 5.5427 -3.0573 H 0 0 0 0 0 0 5.5502 5.1631 -0.7102 H 0 0 0 0 0 0 6.7336 3.0099 -5.2947 H 0 0 0 0 0 0 6.8775 4.2142 -6.5675 H 0 0 0 0 0 0 7.2293 4.6501 -4.9075 H 0 0 0 0 0 0 3.1853 3.8705 -6.2850 H 0 0 0 0 0 0 4.5573 3.8412 -7.3737 H 0 0 0 0 0 0 4.3633 2.5560 -6.2008 H 0 0 0 0 0 0 5.5133 6.5761 -5.0338 H 0 0 0 0 0 0 5.1512 6.1544 -6.6948 H 0 0 0 0 0 0 3.8543 6.2417 -5.5105 H 0 0 0 0 0 0 0.3558 5.1785 0.5648 N 0 3 0 0 0 0 -0.2474 6.0030 0.4646 H 0 0 0 0 0 0 1 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 4 32 1 0 0 0 5 9 2 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 17 1 0 0 0 10 52 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 11 52 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 2 0 0 0 14 35 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 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 25 27 1 0 0 0 25 28 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00870601 > 14.4716 > 8.92895e-05 > 1 > ZINC00870601-258 $$$$ ZINC00872299 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1024 -8.9334 5.0071 C 0 0 0 0 0 0 -1.2300 -8.7617 4.5468 O 0 0 0 0 0 0 -1.7152 -7.4779 4.4297 C 0 0 0 0 0 0 -3.0409 -7.3361 3.9776 C 0 0 0 0 0 0 -3.6211 -6.0624 3.8274 C 0 0 0 0 0 0 -2.8847 -4.9007 4.1375 C 0 0 0 0 0 0 -1.5475 -5.0357 4.5789 C 0 0 0 0 0 0 -0.9696 -6.3114 4.7277 C 0 0 0 0 0 0 -3.5249 -3.6470 3.9431 N 0 0 0 0 0 0 -3.2215 -2.4528 4.4807 C 0 0 0 0 0 0 -2.3345 -2.2611 5.3088 O 0 0 0 0 0 0 -4.0856 -1.2686 4.0464 C 0 0 0 0 0 0 -3.2330 -0.0608 3.5843 C 0 0 1 0 0 0 -2.4654 0.1960 4.3165 H 0 0 0 0 0 0 -2.5879 -0.2529 2.2277 C 0 0 0 0 0 0 -1.8382 -1.1878 1.9488 O 0 0 0 0 0 0 -2.9842 0.7268 1.4109 N 0 0 0 0 0 0 -3.8317 1.6031 2.0174 C 0 0 0 0 0 0 -4.5142 2.9878 1.3606 S 0 0 0 0 0 0 -4.0341 1.1193 3.2773 N 0 0 0 0 0 0 -4.8963 1.7338 4.3033 C 0 0 0 0 0 0 -6.3717 1.3706 4.0951 C 0 0 0 0 0 0 -6.7168 0.4590 3.3406 O 0 0 0 0 0 0 -7.1929 2.1271 4.8271 O 0 0 0 0 0 0 -8.5909 1.9217 4.7255 C 0 0 0 0 0 0 -2.4166 0.9066 0.0626 C 0 0 0 0 0 0 -1.1393 1.7348 0.0566 C 0 0 0 0 0 0 0.0824 1.1598 0.4675 C 0 0 0 0 0 0 1.2617 1.9292 0.4751 C 0 0 0 0 0 0 1.2263 3.2774 0.0707 C 0 0 0 0 0 0 0.0105 3.8547 -0.3431 C 0 0 0 0 0 0 -1.1688 3.0851 -0.3514 C 0 0 0 0 0 0 0.8207 -8.4678 4.3310 H 0 0 0 0 0 0 0.2332 -8.5263 6.0107 H 0 0 0 0 0 0 0.3335 -9.9976 5.0508 H 0 0 0 0 0 0 -3.6175 -8.2188 3.7432 H 0 0 0 0 0 0 -4.6404 -5.9918 3.4780 H 0 0 0 0 0 0 -0.9399 -4.1710 4.8006 H 0 0 0 0 0 0 0.0522 -6.3640 5.0697 H 0 0 0 0 0 0 -4.3325 -3.6649 3.3420 H 0 0 0 0 0 0 -4.6959 -0.9976 4.9070 H 0 0 0 0 0 0 -4.7772 -1.5694 3.2580 H 0 0 0 0 0 0 -4.5947 1.3943 5.2943 H 0 0 0 0 0 0 -4.7840 2.8191 4.3128 H 0 0 0 0 0 0 -8.9339 2.0865 3.7032 H 0 0 0 0 0 0 -8.8577 0.9067 5.0226 H 0 0 0 0 0 0 -9.1176 2.6179 5.3780 H 0 0 0 0 0 0 -3.1459 1.3424 -0.6215 H 0 0 0 0 0 0 -2.1888 -0.0681 -0.3735 H 0 0 0 0 0 0 0.1225 0.1245 0.7763 H 0 0 0 0 0 0 2.1941 1.4834 0.7901 H 0 0 0 0 0 0 2.1311 3.8678 0.0763 H 0 0 0 0 0 0 -0.0188 4.8890 -0.6540 H 0 0 0 0 0 0 -2.0968 3.5400 -0.6679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 20 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 26 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 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00872299 > 13_S_20_15_12_14 > -23.9002 > 5.79841e-05 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC00872299-259 $$$$ ZINC00872594 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9444 -1.6236 -1.5145 C 0 0 0 0 0 0 2.9707 -2.0664 -0.4190 C 0 0 0 0 0 0 2.1624 -3.1205 -0.9121 O 0 0 0 0 0 0 1.2267 -3.6668 -0.1103 C 0 0 0 0 0 0 1.0331 -3.2998 1.0495 O 0 0 0 0 0 0 0.4579 -4.7593 -0.7737 C 0 0 0 0 0 0 0.7484 -5.1803 -2.0936 C 0 0 0 0 0 0 0.0116 -6.2225 -2.6865 C 0 0 0 0 0 0 -1.0242 -6.8502 -1.9710 C 0 0 0 0 0 0 -1.3399 -6.4356 -0.6609 C 0 0 0 0 0 0 -0.5868 -5.3958 -0.0648 C 0 0 0 0 0 0 -2.3859 -7.1283 0.0049 N 0 0 0 0 0 0 -3.1399 -6.7465 1.0505 C 0 0 0 0 0 0 -3.0403 -5.6644 1.6223 O 0 0 0 0 0 0 -4.1924 -7.7456 1.5305 C 0 0 0 0 0 0 -4.5829 -9.0690 0.3332 S 0 0 0 0 0 0 -5.8202 -9.9197 1.2594 C 0 0 0 0 0 0 -6.1573 -9.6638 2.5288 N 0 0 0 0 0 0 -7.1600 -10.5703 2.8579 N 0 0 0 0 0 0 -7.3575 -11.3096 1.7632 C 0 0 0 0 0 0 -6.5463 -10.9332 0.7635 N 0 0 0 0 0 0 -6.4767 -11.4850 -0.5318 C 0 0 0 0 0 0 -7.0379 -10.7947 -1.6249 C 0 0 0 0 0 0 -6.9731 -11.3481 -2.9184 C 0 0 0 0 0 0 -6.3460 -12.6014 -3.1315 C 0 0 0 0 0 0 -5.7900 -13.2814 -2.0294 C 0 0 0 0 0 0 -5.8520 -12.7314 -0.7350 C 0 0 0 0 0 0 -6.2375 -13.2157 -4.3591 O 0 0 0 0 0 0 -6.7785 -12.5520 -5.4922 C 0 0 0 0 0 0 -8.3566 -12.4135 1.6531 C 0 0 0 0 0 0 4.5803 -0.8115 -1.1622 H 0 0 0 0 0 0 4.5908 -2.4465 -1.8202 H 0 0 0 0 0 0 3.4082 -1.2706 -2.3957 H 0 0 0 0 0 0 2.3415 -1.2292 -0.1131 H 0 0 0 0 0 0 3.5212 -2.4024 0.4612 H 0 0 0 0 0 0 1.5402 -4.7138 -2.6622 H 0 0 0 0 0 0 0.2425 -6.5412 -3.6925 H 0 0 0 0 0 0 -1.5790 -7.6484 -2.4424 H 0 0 0 0 0 0 -0.7946 -5.0766 0.9467 H 0 0 0 0 0 0 -2.6653 -8.0129 -0.3932 H 0 0 0 0 0 0 -3.8388 -8.1908 2.4610 H 0 0 0 0 0 0 -5.1053 -7.1971 1.7665 H 0 0 0 0 0 0 -7.5173 -9.8377 -1.4757 H 0 0 0 0 0 0 -7.4121 -10.7901 -3.7310 H 0 0 0 0 0 0 -5.3085 -14.2362 -2.1831 H 0 0 0 0 0 0 -5.4159 -13.2669 0.0960 H 0 0 0 0 0 0 -6.6090 -13.1607 -6.3803 H 0 0 0 0 0 0 -7.8550 -12.4068 -5.3931 H 0 0 0 0 0 0 -6.2964 -11.5874 -5.6574 H 0 0 0 0 0 0 -7.8477 -13.3701 1.5376 H 0 0 0 0 0 0 -8.9723 -12.4538 2.5520 H 0 0 0 0 0 0 -9.0072 -12.2500 0.7941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 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 15 42 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00872594 > 0.726293 > 0.000141303 > 1 > ZINC00872594-260 $$$$ ZINC00872597 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0269 4.9536 -0.8989 C 0 0 0 0 0 0 1.6179 3.5430 -0.8682 C 0 0 0 0 0 0 1.1959 2.9083 0.3298 O 0 0 0 0 0 0 1.6096 1.6158 0.5671 C 0 0 0 0 0 0 1.1683 1.0144 1.7610 C 0 0 0 0 0 0 1.5391 -0.3033 2.0902 C 0 0 0 0 0 0 2.3628 -1.0512 1.2166 C 0 0 0 0 0 0 2.8141 -0.4487 0.0240 C 0 0 0 0 0 0 2.4413 0.8695 -0.3026 C 0 0 0 0 0 0 2.7969 -2.3794 1.4762 N 0 0 0 0 0 0 2.3548 -3.2786 2.3733 C 0 0 0 0 0 0 1.4361 -3.0828 3.1643 O 0 0 0 0 0 0 3.0628 -4.6335 2.3822 C 0 0 0 0 0 0 4.1053 -4.9568 0.9170 S 0 0 0 0 0 0 4.6669 -6.5769 1.3326 C 0 0 0 0 0 0 4.4394 -7.2074 2.4908 N 0 0 0 0 0 0 5.0662 -8.4455 2.3921 N 0 0 0 0 0 0 5.6280 -8.4748 1.1806 C 0 0 0 0 0 0 5.4000 -7.3381 0.5060 N 0 0 0 0 0 0 5.8366 -7.0166 -0.7950 C 0 0 0 0 0 0 4.9315 -7.0591 -1.8745 C 0 0 0 0 0 0 5.3685 -6.7428 -3.1756 C 0 0 0 0 0 0 6.7189 -6.3811 -3.4102 C 0 0 0 0 0 0 7.6135 -6.3437 -2.3218 C 0 0 0 0 0 0 7.1807 -6.6587 -1.0198 C 0 0 0 0 0 0 7.2316 -6.0573 -4.6465 O 0 0 0 0 0 0 6.3550 -6.0795 -5.7638 C 0 0 0 0 0 0 6.4078 -9.6245 0.6337 C 0 0 0 0 0 0 1.3654 5.5361 -0.0418 H 0 0 0 0 0 0 1.3243 5.4830 -1.8040 H 0 0 0 0 0 0 -0.0624 4.9199 -0.8713 H 0 0 0 0 0 0 2.7068 3.6008 -0.9055 H 0 0 0 0 0 0 1.2734 2.9821 -1.7384 H 0 0 0 0 0 0 0.5370 1.5733 2.4360 H 0 0 0 0 0 0 1.1817 -0.7121 3.0229 H 0 0 0 0 0 0 3.4495 -0.9949 -0.6575 H 0 0 0 0 0 0 2.8082 1.2857 -1.2278 H 0 0 0 0 0 0 3.5188 -2.7415 0.8703 H 0 0 0 0 0 0 3.6757 -4.6903 3.2824 H 0 0 0 0 0 0 2.3068 -5.4157 2.4618 H 0 0 0 0 0 0 3.8991 -7.3319 -1.7084 H 0 0 0 0 0 0 4.6469 -6.7845 -3.9769 H 0 0 0 0 0 0 8.6441 -6.0675 -2.4915 H 0 0 0 0 0 0 7.8815 -6.6202 -0.1983 H 0 0 0 0 0 0 5.9441 -7.0765 -5.9286 H 0 0 0 0 0 0 5.5384 -5.3662 -5.6444 H 0 0 0 0 0 0 6.9080 -5.7993 -6.6602 H 0 0 0 0 0 0 7.4516 -9.3409 0.5013 H 0 0 0 0 0 0 6.3618 -10.4701 1.3205 H 0 0 0 0 0 0 5.9984 -9.9355 -0.3273 H 0 0 0 0 0 0 1 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 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00872597 > 1.12262 > 0.000128373 > 1 > ZINC00872597-261 $$$$ ZINC00872653 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.4677 3.7769 -3.4484 C 0 0 0 0 0 0 -0.4529 2.6044 -3.8362 C 0 0 0 0 0 0 0.2321 1.2916 -3.7401 N 0 0 0 0 0 0 0.8585 0.8143 -4.8518 C 0 0 0 0 0 0 0.9438 1.4387 -5.9132 O 0 0 0 0 0 0 1.4519 -0.5589 -4.7456 C 0 0 0 0 0 0 2.0903 -1.1746 -5.8444 C 0 0 0 0 0 0 2.6309 -2.4682 -5.7106 C 0 0 0 0 0 0 2.5334 -3.1455 -4.4799 C 0 0 0 0 0 0 1.8973 -2.5305 -3.3840 C 0 0 0 0 0 0 1.3544 -1.2356 -3.5124 C 0 0 0 0 0 0 0.7354 -0.6417 -2.4097 N 0 0 0 0 0 0 0.2213 0.5471 -2.5200 C 0 0 0 0 0 0 -0.5536 1.4156 -1.1051 S 0 0 0 0 0 0 -0.3795 0.1702 0.2136 C 0 0 0 0 0 0 -0.9421 0.5953 1.5695 C 0 0 0 0 0 0 -1.3005 -0.2766 2.3562 O 0 0 0 0 0 0 -0.9798 1.9169 1.8224 N 0 0 0 0 0 0 -1.4340 2.6187 2.9731 C 0 0 0 0 0 0 -2.1683 2.0264 4.0283 C 0 0 0 0 0 0 -2.5896 2.8007 5.1273 C 0 0 0 0 0 0 -2.2919 4.1821 5.1946 C 0 0 0 0 0 0 -1.5657 4.7705 4.1358 C 0 0 0 0 0 0 -1.1440 3.9977 3.0366 C 0 0 0 0 0 0 -2.7232 5.0288 6.3453 C 0 0 0 0 0 0 -2.4818 6.2343 6.4301 O 0 0 0 0 0 0 -3.4038 4.3396 7.2811 O 0 0 0 0 0 0 -3.8772 5.0119 8.4349 C 0 0 0 0 0 0 -4.6108 4.0129 9.3338 C 0 0 0 0 0 0 0.8195 3.6999 -2.4199 H 0 0 0 0 0 0 1.3431 3.8199 -4.0980 H 0 0 0 0 0 0 -0.0571 4.7276 -3.5469 H 0 0 0 0 0 0 -0.8041 2.7743 -4.8561 H 0 0 0 0 0 0 -1.3817 2.6335 -3.2681 H 0 0 0 0 0 0 2.1639 -0.6551 -6.7899 H 0 0 0 0 0 0 3.1190 -2.9396 -6.5516 H 0 0 0 0 0 0 2.9472 -4.1379 -4.3752 H 0 0 0 0 0 0 1.8280 -3.0565 -2.4426 H 0 0 0 0 0 0 -0.8825 -0.7459 -0.0987 H 0 0 0 0 0 0 0.6751 -0.0750 0.3423 H 0 0 0 0 0 0 -0.6183 2.4930 1.0786 H 0 0 0 0 0 0 -2.4300 0.9793 4.0214 H 0 0 0 0 0 0 -3.1464 2.3156 5.9161 H 0 0 0 0 0 0 -1.3280 5.8250 4.1642 H 0 0 0 0 0 0 -0.5902 4.4802 2.2445 H 0 0 0 0 0 0 -3.0398 5.4586 8.9731 H 0 0 0 0 0 0 -4.5493 5.8204 8.1431 H 0 0 0 0 0 0 -5.4600 3.5685 8.8144 H 0 0 0 0 0 0 -3.9473 3.2060 9.6459 H 0 0 0 0 0 0 -4.9869 4.5030 10.2318 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 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 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 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00872653 > 9.93337 > 0.000111958 > 1 > ZINC00872653-262 $$$$ ZINC00873243 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -10.3413 -4.1706 0.3769 C 0 0 0 0 0 0 -10.1933 -2.7461 0.9245 C 0 0 0 0 0 0 -10.6147 -2.6493 2.3979 C 0 0 0 0 0 0 -8.8278 -2.3720 0.7964 O 0 0 0 0 0 0 -8.4893 -1.1009 0.5108 C 0 0 0 0 0 0 -9.2813 -0.1713 0.3489 O 0 0 0 0 0 0 -6.9760 -0.9265 0.4062 C 0 0 0 0 0 0 -6.4769 0.7999 0.1083 S 0 0 0 0 0 0 -4.7336 0.5579 0.0248 C 0 0 0 0 0 0 -4.1139 -0.6172 0.1662 N 0 0 0 0 0 0 -2.7560 -0.3509 0.0559 N 0 0 0 0 0 0 -2.6371 0.9671 -0.1567 C 0 0 0 0 0 0 -3.8517 1.5496 -0.1758 N 0 0 0 0 0 0 -4.1395 2.9244 -0.3271 C 0 0 0 0 0 0 -3.7119 3.8466 0.6504 C 0 0 0 0 0 0 -3.9752 5.2208 0.4913 C 0 0 0 0 0 0 -4.6721 5.6902 -0.6500 C 0 0 0 0 0 0 -5.0962 4.7594 -1.6191 C 0 0 0 0 0 0 -4.8343 3.3850 -1.4643 C 0 0 0 0 0 0 -4.9690 7.0136 -0.8876 O 0 0 0 0 0 0 -4.5957 7.9713 0.0924 C 0 0 0 0 0 0 -1.3426 1.6296 -0.3228 C 0 0 0 0 0 0 -1.1389 2.5955 -1.3340 C 0 0 0 0 0 0 0.1096 3.2340 -1.4701 C 0 0 0 0 0 0 1.1654 2.9066 -0.5968 C 0 0 0 0 0 0 0.9725 1.9396 0.4071 C 0 0 0 0 0 0 -0.2763 1.3020 0.5421 C 0 0 0 0 0 0 2.3773 3.5180 -0.7160 O 0 0 0 0 0 0 -9.7215 -4.8758 0.9314 H 0 0 0 0 0 0 -11.3753 -4.5100 0.4411 H 0 0 0 0 0 0 -10.0434 -4.2173 -0.6709 H 0 0 0 0 0 0 -10.8268 -2.0883 0.3266 H 0 0 0 0 0 0 -11.6553 -2.9467 2.5278 H 0 0 0 0 0 0 -10.0004 -3.2908 3.0302 H 0 0 0 0 0 0 -10.5182 -1.6270 2.7651 H 0 0 0 0 0 0 -6.6070 -1.5536 -0.4054 H 0 0 0 0 0 0 -6.5148 -1.2808 1.3281 H 0 0 0 0 0 0 -3.1765 3.5049 1.5247 H 0 0 0 0 0 0 -3.6302 5.8950 1.2600 H 0 0 0 0 0 0 -5.6321 5.1069 -2.4904 H 0 0 0 0 0 0 -5.1719 2.6894 -2.2191 H 0 0 0 0 0 0 -5.0732 7.7673 1.0518 H 0 0 0 0 0 0 -3.5136 8.0040 0.2259 H 0 0 0 0 0 0 -4.9173 8.9611 -0.2313 H 0 0 0 0 0 0 -1.9396 2.8487 -2.0130 H 0 0 0 0 0 0 0.2442 3.9711 -2.2479 H 0 0 0 0 0 0 1.7839 1.6845 1.0734 H 0 0 0 0 0 0 -0.4177 0.5574 1.3127 H 0 0 0 0 0 0 2.4302 4.1298 -1.4336 H 0 0 0 0 0 0 1 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 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00873243 > 8.43875 > 0.000138323 > 1 > ZINC00873243-263 $$$$ ZINC00877416 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 3.9022 4.3489 -2.4094 C 0 0 0 0 0 0 3.0137 3.3122 -1.7516 C 0 0 0 0 0 0 1.9397 3.6782 -0.9124 C 0 0 0 0 0 0 1.1168 2.7034 -0.3021 C 0 0 0 0 0 0 0.0653 3.1624 0.5176 C 0 0 0 0 0 0 -0.7918 2.2573 1.1502 C 0 0 0 0 0 0 -0.5649 0.8776 0.9732 C 0 0 0 0 0 0 0.4825 0.4374 0.1429 C 0 0 0 0 0 0 1.3765 1.3157 -0.5382 C 0 0 0 0 0 0 2.4558 0.9944 -1.3865 N 0 0 0 0 0 0 3.2270 1.9274 -1.9565 C 0 0 0 0 0 0 4.1607 1.3232 -2.6973 N 0 0 0 0 0 0 3.9356 -0.0537 -2.5673 N 0 0 0 0 0 0 2.8833 -0.2273 -1.7572 C 0 0 0 0 0 0 2.2523 -1.8265 -1.3388 S 0 0 0 0 0 0 3.5851 -2.8685 -2.0325 C 0 0 0 0 0 0 3.4083 -4.3691 -1.7990 C 0 0 0 0 0 0 4.3613 -5.1180 -1.9961 O 0 0 0 0 0 0 2.1952 -4.7707 -1.3797 N 0 0 0 0 0 0 1.7165 -6.0740 -1.0771 C 0 0 0 0 0 0 0.5158 -6.1652 -0.3428 C 0 0 0 0 0 0 -0.0337 -7.4202 -0.0147 C 0 0 0 0 0 0 0.6069 -8.6135 -0.4235 C 0 0 0 0 0 0 1.8033 -8.5197 -1.1686 C 0 0 0 0 0 0 2.3539 -7.2654 -1.4963 C 0 0 0 0 0 0 0.0564 -9.9610 -0.0966 C 0 0 0 0 0 0 0.5799 -11.0146 -0.4543 O 0 0 0 0 0 0 -1.2253 -10.0246 0.7270 C 0 0 0 0 0 0 -1.3587 -0.0604 1.5940 O 0 0 0 0 0 0 -2.1420 0.4475 2.6694 C 0 0 0 0 0 0 -2.8171 1.7588 2.2376 C 0 0 0 0 0 0 -1.8204 2.7285 1.9328 O 0 0 0 0 0 0 3.8533 4.2492 -3.4941 H 0 0 0 0 0 0 3.6040 5.3626 -2.1426 H 0 0 0 0 0 0 4.9383 4.2024 -2.1025 H 0 0 0 0 0 0 1.7469 4.7266 -0.7359 H 0 0 0 0 0 0 -0.0971 4.2206 0.6609 H 0 0 0 0 0 0 0.5617 -0.6291 0.0720 H 0 0 0 0 0 0 3.6563 -2.6997 -3.1075 H 0 0 0 0 0 0 4.5387 -2.5657 -1.5978 H 0 0 0 0 0 0 1.5569 -4.0073 -1.2105 H 0 0 0 0 0 0 0.0060 -5.2697 -0.0179 H 0 0 0 0 0 0 -0.9517 -7.4447 0.5530 H 0 0 0 0 0 0 2.3095 -9.4171 -1.4975 H 0 0 0 0 0 0 3.2641 -7.2461 -2.0769 H 0 0 0 0 0 0 -1.0809 -9.5393 1.6916 H 0 0 0 0 0 0 -2.0414 -9.5347 0.1972 H 0 0 0 0 0 0 -1.5046 -11.0631 0.9034 H 0 0 0 0 0 0 -1.5106 0.6064 3.5449 H 0 0 0 0 0 0 -2.8921 -0.2948 2.9422 H 0 0 0 0 0 0 -3.4507 2.1422 3.0375 H 0 0 0 0 0 0 -3.4558 1.5981 1.3678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 32 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00877416 > 38.8867 > 6.32135e-05 > 1 > ZINC00877416-264 $$$$ ZINC00878150 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.3555 3.4838 -1.0329 C 0 0 0 0 0 0 6.0046 3.1114 -0.8241 O 0 0 0 0 0 0 5.0298 3.9999 -1.0918 C 0 0 0 0 0 0 5.2464 5.1347 -1.5200 O 0 0 0 0 0 0 3.6625 3.4674 -0.8193 C 0 0 0 0 0 0 2.5413 4.2974 -1.0441 C 0 0 0 0 0 0 1.2373 3.8264 -0.7942 C 0 0 0 0 0 0 1.0274 2.5119 -0.3267 C 0 0 0 0 0 0 2.1473 1.6832 -0.0834 C 0 0 0 0 0 0 3.4520 2.1551 -0.3318 C 0 0 0 0 0 0 -0.3703 2.0306 -0.0575 C 0 0 0 0 0 0 -1.2290 2.8146 0.3412 O 0 0 0 0 0 0 -0.5758 0.7435 -0.3823 N 0 0 0 0 0 0 -1.7351 -0.0563 -0.2337 C 0 0 0 0 0 0 -2.8062 0.3169 0.4782 N 0 0 0 0 0 0 -3.7714 -0.6820 0.4401 C 0 0 0 0 0 0 -5.0439 -0.6523 1.0464 C 0 0 0 0 0 0 -5.9340 -1.7411 0.9351 C 0 0 0 0 0 0 -5.5573 -2.9038 0.2300 C 0 0 0 0 0 0 -4.2972 -2.9459 -0.4072 C 0 0 0 0 0 0 -3.4170 -1.8531 -0.2935 C 0 0 0 0 0 0 -1.8006 -1.6620 -0.9676 S 0 0 0 0 0 0 -6.5312 -4.0442 0.0978 C 0 0 0 0 0 0 -7.6585 -3.7970 -0.3267 O 0 0 0 0 0 0 -6.1208 -5.2965 0.4279 N 0 0 0 0 0 0 -4.9228 -5.6159 1.2290 C 0 0 0 0 0 0 -5.3000 -6.3698 2.5183 C 0 0 0 0 0 0 -6.1519 -7.6100 2.2227 C 0 0 0 0 0 0 -7.3674 -7.2328 1.3680 C 0 0 0 0 0 0 -6.9379 -6.4778 0.0983 C 0 0 0 0 0 0 7.5307 3.7399 -2.0786 H 0 0 0 0 0 0 7.6214 4.3427 -0.4152 H 0 0 0 0 0 0 8.0145 2.6569 -0.7690 H 0 0 0 0 0 0 2.6772 5.3074 -1.4063 H 0 0 0 0 0 0 0.3905 4.4782 -0.9628 H 0 0 0 0 0 0 2.0204 0.6857 0.3119 H 0 0 0 0 0 0 4.2886 1.4999 -0.1352 H 0 0 0 0 0 0 0.2137 0.2927 -0.8122 H 0 0 0 0 0 0 -5.3329 0.2330 1.5925 H 0 0 0 0 0 0 -6.9127 -1.6866 1.3932 H 0 0 0 0 0 0 -4.0077 -3.8110 -0.9853 H 0 0 0 0 0 0 -4.2534 -6.2261 0.6217 H 0 0 0 0 0 0 -4.3506 -4.7367 1.5216 H 0 0 0 0 0 0 -5.8526 -5.7000 3.1792 H 0 0 0 0 0 0 -4.3984 -6.6580 3.0602 H 0 0 0 0 0 0 -6.4754 -8.0772 3.1537 H 0 0 0 0 0 0 -5.5497 -8.3517 1.6960 H 0 0 0 0 0 0 -8.0479 -6.6082 1.9491 H 0 0 0 0 0 0 -7.9276 -8.1290 1.0985 H 0 0 0 0 0 0 -7.8237 -6.2263 -0.4881 H 0 0 0 0 0 0 -6.3453 -7.1350 -0.5388 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 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 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 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 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 23 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 25 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00878150 > 30.7172 > 0.000112109 > 1 > ZINC00878150-265 $$$$ ZINC00878159 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.3060 10.9397 -3.4148 C 0 0 0 0 0 0 7.3094 11.8895 -2.7720 C 0 0 0 0 0 0 7.4962 13.2763 -2.9481 C 0 0 0 0 0 0 6.6252 14.1968 -2.3393 C 0 0 0 0 0 0 5.5602 13.7353 -1.5462 C 0 0 0 0 0 0 5.3552 12.3522 -1.3645 C 0 0 0 0 0 0 6.2261 11.4222 -1.9834 C 0 0 0 0 0 0 5.9945 10.1089 -1.8090 N 0 0 0 0 0 0 5.5821 9.2346 -2.8943 C 0 0 0 0 0 0 5.0212 7.9478 -2.3842 C 0 0 0 0 0 0 3.7272 7.7759 -2.1112 N 0 0 0 0 0 0 3.6244 6.4831 -1.6507 N 0 0 0 0 0 0 4.8682 5.9922 -1.6696 C 0 0 0 0 0 0 5.7871 6.8738 -2.1092 N 0 0 0 0 0 0 7.2249 6.7079 -2.2482 C 0 0 0 0 0 0 5.3015 4.3558 -1.1825 S 0 0 0 0 0 0 3.6814 3.8071 -0.5514 C 0 0 0 0 0 0 3.6742 2.3946 0.0523 C 0 0 0 0 0 0 4.7380 1.9586 0.4965 O 0 0 0 0 0 0 2.5019 1.6955 0.1017 N 0 0 0 0 0 0 1.2114 2.4111 0.0755 C 0 0 0 0 0 0 0.3343 1.9874 1.2579 C 0 0 0 0 0 0 0.0567 0.4854 1.2313 C 0 0 0 0 0 0 1.2727 -0.3371 0.8436 C 0 0 0 0 0 0 2.4419 0.2638 0.2955 C 0 0 0 0 0 0 3.5048 -0.5924 -0.0999 C 0 0 0 0 0 0 3.4277 -1.9854 0.0817 C 0 0 0 0 0 0 2.2782 -2.5585 0.6487 C 0 0 0 0 0 0 1.2029 -1.7348 1.0218 C 0 0 0 0 0 0 4.1848 11.8856 -0.5127 C 0 0 0 0 0 0 7.9222 10.5772 -4.3677 H 0 0 0 0 0 0 9.2571 11.4388 -3.6004 H 0 0 0 0 0 0 8.5072 10.0867 -2.7666 H 0 0 0 0 0 0 8.3174 13.6424 -3.5466 H 0 0 0 0 0 0 6.7773 15.2577 -2.4764 H 0 0 0 0 0 0 4.8986 14.4512 -1.0809 H 0 0 0 0 0 0 5.4172 9.9322 -0.9987 H 0 0 0 0 0 0 6.4141 9.0205 -3.5629 H 0 0 0 0 0 0 4.8185 9.7347 -3.4923 H 0 0 0 0 0 0 7.4550 6.3251 -3.2424 H 0 0 0 0 0 0 7.7323 7.6613 -2.1003 H 0 0 0 0 0 0 7.5999 6.0077 -1.5014 H 0 0 0 0 0 0 2.9765 3.8529 -1.3819 H 0 0 0 0 0 0 3.3530 4.5096 0.2150 H 0 0 0 0 0 0 0.7095 2.1825 -0.8658 H 0 0 0 0 0 0 1.2963 3.4957 0.1206 H 0 0 0 0 0 0 -0.6035 2.5438 1.2713 H 0 0 0 0 0 0 0.8548 2.2373 2.1839 H 0 0 0 0 0 0 -0.7274 0.2737 0.5032 H 0 0 0 0 0 0 -0.3190 0.1573 2.2014 H 0 0 0 0 0 0 4.4023 -0.2001 -0.5550 H 0 0 0 0 0 0 4.2542 -2.6132 -0.2180 H 0 0 0 0 0 0 2.2176 -3.6281 0.7883 H 0 0 0 0 0 0 0.3149 -2.1837 1.4426 H 0 0 0 0 0 0 4.5444 11.3495 0.3657 H 0 0 0 0 0 0 3.5808 12.7254 -0.1693 H 0 0 0 0 0 0 3.5362 11.2213 -1.0854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC00878159 > 14.8986 > 0.000125978 > 1 > ZINC00878159-266 $$$$ ZINC00878233 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.0415 0.6310 -2.6268 C 0 0 0 0 0 0 0.4232 1.1532 -1.2778 C 0 0 0 0 0 0 1.4127 0.4268 -0.5839 C 0 0 0 0 0 0 1.8809 0.8723 0.6633 C 0 0 0 0 0 0 1.3631 2.0494 1.2288 C 0 0 0 0 0 0 0.3619 2.7855 0.5541 C 0 0 0 0 0 0 -0.1101 2.3404 -0.7092 C 0 0 0 0 0 0 -1.1907 3.1441 -1.4299 C 0 0 0 0 0 0 -0.1645 3.9991 1.0722 N 0 0 0 0 0 0 -0.2874 4.4112 2.3486 C 0 0 0 0 0 0 0.1553 3.8012 3.3205 O 0 0 0 0 0 0 -0.9895 5.7561 2.5731 C 0 0 0 0 0 0 -2.2116 5.8930 1.7963 N 0 0 3 0 0 0 -2.2108 6.1520 0.4683 N 0 0 0 0 0 0 -3.5179 6.1656 0.2580 C 0 0 0 0 0 0 -4.2809 5.9363 1.3636 N 0 0 0 0 0 0 -3.4437 5.7694 2.3374 N 0 0 0 0 0 0 -4.1007 6.3758 -1.0866 C 0 0 0 0 0 0 -3.2794 6.6484 -2.2054 C 0 0 0 0 0 0 -3.8291 6.8423 -3.4883 C 0 0 0 0 0 0 -5.2288 6.7678 -3.6853 C 0 0 0 0 0 0 -6.0512 6.4974 -2.5760 C 0 0 0 0 0 0 -5.4966 6.3050 -1.2957 C 0 0 0 0 0 0 -5.8556 6.9416 -4.8991 O 0 0 0 0 0 0 -5.0577 7.2474 -6.0344 C 0 0 0 0 0 0 -5.9750 7.4215 -7.2563 C 0 0 0 0 0 0 -6.9335 8.6099 -7.0782 C 0 0 0 0 0 0 -5.1569 7.5696 -8.5478 C 0 0 0 0 0 0 -1.0958 0.3560 -2.5870 H 0 0 0 0 0 0 0.0976 1.3868 -3.4001 H 0 0 0 0 0 0 0.5198 -0.2541 -2.9272 H 0 0 0 0 0 0 1.8232 -0.4796 -1.0054 H 0 0 0 0 0 0 2.6424 0.3138 1.1875 H 0 0 0 0 0 0 1.7552 2.3754 2.1806 H 0 0 0 0 0 0 -2.0371 3.3216 -0.7654 H 0 0 0 0 0 0 -0.7939 4.1090 -1.7461 H 0 0 0 0 0 0 -1.5895 2.6483 -2.3123 H 0 0 0 0 0 0 -0.6229 4.5884 0.3909 H 0 0 0 0 0 0 -1.2295 5.8681 3.6313 H 0 0 0 0 0 0 -0.3110 6.5674 2.3105 H 0 0 0 0 0 0 -2.2084 6.7130 -2.0812 H 0 0 0 0 0 0 -3.1540 7.0476 -4.3047 H 0 0 0 0 0 0 -7.1216 6.4377 -2.7103 H 0 0 0 0 0 0 -6.1557 6.0985 -0.4645 H 0 0 0 0 0 0 -4.4831 8.1599 -5.8658 H 0 0 0 0 0 0 -4.3546 6.4326 -6.2157 H 0 0 0 0 0 0 -6.5770 6.5162 -7.3497 H 0 0 0 0 0 0 -7.5543 8.4844 -6.1903 H 0 0 0 0 0 0 -6.3888 9.5482 -6.9697 H 0 0 0 0 0 0 -7.6036 8.7089 -7.9324 H 0 0 0 0 0 0 -4.5094 6.7064 -8.7054 H 0 0 0 0 0 0 -5.8079 7.6522 -9.4188 H 0 0 0 0 0 0 -4.5256 8.4584 -8.5191 H 0 0 0 0 0 0 1 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 9 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 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00878233 > 19.3605 > 0.000104962 > 1 > ZINC00878233-267 $$$$ ZINC00878282 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8039 -6.3803 10.3185 C 0 0 0 0 0 0 -2.1555 -6.9401 8.9320 C 0 0 0 0 0 0 -3.6742 -7.1293 8.7890 C 0 0 0 0 0 0 -1.5891 -6.0498 7.8134 C 0 0 0 0 0 0 -1.7885 -6.6968 6.5641 O 0 0 0 0 0 0 -1.3641 -6.0580 5.4202 C 0 0 0 0 0 0 -1.5896 -6.7201 4.1992 C 0 0 0 0 0 0 -1.1888 -6.1414 2.9794 C 0 0 0 0 0 0 -0.5499 -4.8811 2.9437 C 0 0 0 0 0 0 -0.3249 -4.2214 4.1744 C 0 0 0 0 0 0 -0.7235 -4.7961 5.3978 C 0 0 0 0 0 0 -0.1316 -4.2730 1.6602 C 0 0 0 0 0 0 -0.2666 -4.9144 0.4651 N 0 0 0 0 0 0 0.1894 -4.0931 -0.4258 N 0 0 0 0 0 0 0.5758 -2.9878 0.2486 N 0 0 3 0 0 0 0.3880 -3.0569 1.5862 N 0 0 0 0 0 0 1.1582 -1.8278 -0.4053 C 0 0 0 0 0 0 0.1649 -0.6723 -0.5733 C 0 0 0 0 0 0 0.0970 -0.1036 -1.6614 O 0 0 0 0 0 0 -0.5575 -0.3257 0.5105 N 0 0 0 0 0 0 -1.5522 0.6785 0.6538 C 0 0 0 0 0 0 -1.6869 1.7854 -0.2150 C 0 0 0 0 0 0 -2.6902 2.7476 0.0081 C 0 0 0 0 0 0 -3.5780 2.6375 1.1039 C 0 0 0 0 0 0 -3.4274 1.5323 1.9738 C 0 0 0 0 0 0 -2.4260 0.5678 1.7535 C 0 0 0 0 0 0 -4.5455 3.5675 1.3166 N 0 0 0 0 0 0 -5.2770 3.6800 2.5763 C 0 0 0 0 0 0 -4.9488 4.5358 0.2992 C 0 0 0 0 0 0 -2.2417 -5.3933 10.4718 H 0 0 0 0 0 0 -2.1704 -7.0334 11.1111 H 0 0 0 0 0 0 -0.7246 -6.2888 10.4443 H 0 0 0 0 0 0 -1.6856 -7.9209 8.8439 H 0 0 0 0 0 0 -4.0654 -7.7877 9.5649 H 0 0 0 0 0 0 -4.2026 -6.1782 8.8595 H 0 0 0 0 0 0 -3.9256 -7.5757 7.8262 H 0 0 0 0 0 0 -0.5216 -5.8906 7.9750 H 0 0 0 0 0 0 -2.0826 -5.0764 7.8249 H 0 0 0 0 0 0 -2.0767 -7.6844 4.2000 H 0 0 0 0 0 0 -1.3771 -6.6757 2.0590 H 0 0 0 0 0 0 0.1645 -3.2586 4.1843 H 0 0 0 0 0 0 -0.5242 -4.2476 6.3054 H 0 0 0 0 0 0 1.5350 -2.1280 -1.3841 H 0 0 0 0 0 0 2.0151 -1.4875 0.1756 H 0 0 0 0 0 0 -0.4248 -0.9228 1.3159 H 0 0 0 0 0 0 -1.0279 1.9270 -1.0579 H 0 0 0 0 0 0 -2.7527 3.5790 -0.6765 H 0 0 0 0 0 0 -4.0847 1.3985 2.8188 H 0 0 0 0 0 0 -2.3456 -0.2642 2.4373 H 0 0 0 0 0 0 -4.6007 3.5887 3.4272 H 0 0 0 0 0 0 -5.7805 4.6427 2.6729 H 0 0 0 0 0 0 -6.0324 2.8966 2.6498 H 0 0 0 0 0 0 -5.0370 4.0579 -0.6776 H 0 0 0 0 0 0 -5.9175 4.9851 0.5214 H 0 0 0 0 0 0 -4.2145 5.3389 0.2246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 16 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 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00878282 > 20.6612 > 0.000123031 > 1 > ZINC00878282-268 $$$$ ZINC00880752 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -12.1728 -4.9563 -3.2736 C 0 0 0 0 0 0 -11.6572 -4.2849 -1.9997 C 0 0 0 0 0 0 -10.2951 -3.9370 -2.1994 O 0 0 0 0 0 0 -9.6158 -3.3205 -1.1710 C 0 0 0 0 0 0 -10.1908 -2.9945 0.0805 C 0 0 0 0 0 0 -9.4240 -2.3587 1.0750 C 0 0 0 0 0 0 -8.0656 -2.0378 0.8406 C 0 0 0 0 0 0 -7.4865 -2.3668 -0.4035 C 0 0 0 0 0 0 -8.2638 -3.0005 -1.4018 C 0 0 0 0 0 0 -6.1231 -2.0029 -0.5542 N 0 0 0 0 0 0 -5.2315 -2.3022 -1.5127 C 0 0 0 0 0 0 -5.4811 -2.9670 -2.5144 O 0 0 0 0 0 0 -3.8187 -1.7490 -1.3278 C 0 0 0 0 0 0 -3.3708 -1.3793 0.4005 S 0 0 0 0 0 0 -1.6772 -0.7137 0.1964 C 0 0 0 0 0 0 -1.0952 -0.6010 -0.9601 N 0 0 0 0 0 0 0.1996 -0.0796 -1.0348 C 0 0 0 0 0 0 0.8242 0.0366 -2.2934 C 0 0 0 0 0 0 2.1282 0.5596 -2.3935 C 0 0 0 0 0 0 2.8153 0.9697 -1.2347 C 0 0 0 0 0 0 2.1965 0.8559 0.0254 C 0 0 0 0 0 0 0.8892 0.3314 0.1253 C 0 0 0 0 0 0 0.1981 0.1947 1.4496 C 0 0 0 0 0 0 0.7735 0.5482 2.4825 O 0 0 0 0 0 0 -1.0582 -0.3267 1.4211 N 0 0 0 0 0 0 -1.7947 -0.4934 2.6913 C 0 0 0 0 0 0 -7.2475 -1.4116 1.7613 O 0 0 0 0 0 0 -7.7767 -1.1076 3.0428 C 0 0 0 0 0 0 -6.6666 -0.4588 3.8715 C 0 0 0 0 0 0 -12.0918 -4.2841 -4.1281 H 0 0 0 0 0 0 -11.5984 -5.8549 -3.4998 H 0 0 0 0 0 0 -13.2191 -5.2433 -3.1693 H 0 0 0 0 0 0 -11.7557 -4.9717 -1.1576 H 0 0 0 0 0 0 -12.2509 -3.3942 -1.7886 H 0 0 0 0 0 0 -11.2223 -3.2195 0.3029 H 0 0 0 0 0 0 -9.9059 -2.1261 2.0115 H 0 0 0 0 0 0 -7.8467 -3.2519 -2.3646 H 0 0 0 0 0 0 -5.7606 -1.4830 0.2325 H 0 0 0 0 0 0 -3.7271 -0.8422 -1.9261 H 0 0 0 0 0 0 -3.1063 -2.4697 -1.7311 H 0 0 0 0 0 0 0.3040 -0.2762 -3.1875 H 0 0 0 0 0 0 2.6013 0.6456 -3.3609 H 0 0 0 0 0 0 3.8158 1.3707 -1.3112 H 0 0 0 0 0 0 2.7242 1.1704 0.9152 H 0 0 0 0 0 0 -1.2373 -0.1750 3.5734 H 0 0 0 0 0 0 -2.7125 0.0958 2.6898 H 0 0 0 0 0 0 -2.0460 -1.5411 2.8609 H 0 0 0 0 0 0 -8.6200 -0.4207 2.9546 H 0 0 0 0 0 0 -8.1230 -2.0157 3.5390 H 0 0 0 0 0 0 -5.8156 -1.1317 3.9794 H 0 0 0 0 0 0 -6.3120 0.4581 3.4003 H 0 0 0 0 0 0 -7.0225 -0.2060 4.8704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00880752 > -6.32969 > 0.00010743 > 1 > ZINC00880752-269 $$$$ ZINC00880824 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.8757 -1.5111 1.7149 C 0 0 0 0 0 0 0.0048 -0.2738 1.4703 C 0 0 0 0 0 0 -0.5412 0.3272 2.7748 C 0 0 0 0 0 0 -1.3749 1.4970 2.5217 N 0 0 0 0 0 0 -0.9673 2.8187 2.3393 C 0 0 0 0 0 0 -2.0789 3.5542 2.1351 C 0 0 0 0 0 0 -3.2139 2.7564 2.1690 N 0 0 0 0 0 0 -2.7257 1.5344 2.3999 C 0 0 0 0 0 0 -3.7270 0.0875 2.5198 S 0 0 0 0 0 0 -5.3789 0.8637 2.4116 C 0 0 0 0 0 0 -6.5494 -0.1148 2.5067 C 0 0 0 0 0 0 -7.6783 0.3223 2.7155 O 0 0 0 0 0 0 -6.2515 -1.4156 2.3524 N 0 0 0 0 0 0 -7.0930 -2.5621 2.4160 C 0 0 0 0 0 0 -8.4775 -2.4891 2.1275 C 0 0 0 0 0 0 -9.2806 -3.6427 2.1651 C 0 0 0 0 0 0 -8.7113 -4.8879 2.4812 C 0 0 0 0 0 0 -7.3339 -4.9836 2.7597 C 0 0 0 0 0 0 -6.5144 -3.8229 2.7284 C 0 0 0 0 0 0 -5.1334 -3.9584 3.0194 C 0 0 0 0 0 0 -4.5835 -5.2178 3.3276 C 0 0 0 0 0 0 -5.4040 -6.3596 3.3517 C 0 0 0 0 0 0 -6.7770 -6.2419 3.0693 C 0 0 0 0 0 0 -1.9439 4.9455 1.9218 N 0 0 0 0 0 0 -0.7077 5.5379 1.9198 C 0 0 0 0 0 0 -0.6006 6.7532 1.7323 O 0 0 0 0 0 0 0.4052 4.7502 2.1295 N 0 0 0 0 0 0 0.3743 3.4018 2.3420 C 0 0 0 0 0 0 1.3693 2.6979 2.5226 O 0 0 0 0 0 0 1.7141 5.4329 2.1164 C 0 0 0 0 0 0 -3.1470 5.7529 1.7005 C 0 0 0 0 0 0 1.7387 -1.2682 2.3361 H 0 0 0 0 0 0 0.3130 -2.3002 2.2146 H 0 0 0 0 0 0 1.2499 -1.9155 0.7739 H 0 0 0 0 0 0 -0.8239 -0.5418 0.8133 H 0 0 0 0 0 0 0.5917 0.4752 0.9368 H 0 0 0 0 0 0 -1.1198 -0.4174 3.3218 H 0 0 0 0 0 0 0.2740 0.6072 3.4420 H 0 0 0 0 0 0 -5.4810 1.5988 3.2108 H 0 0 0 0 0 0 -5.4645 1.4038 1.4682 H 0 0 0 0 0 0 -5.2635 -1.5971 2.2618 H 0 0 0 0 0 0 -8.9461 -1.5526 1.8640 H 0 0 0 0 0 0 -10.3359 -3.5699 1.9462 H 0 0 0 0 0 0 -9.3372 -5.7682 2.5056 H 0 0 0 0 0 0 -4.4722 -3.1061 3.0209 H 0 0 0 0 0 0 -3.5298 -5.3073 3.5492 H 0 0 0 0 0 0 -4.9820 -7.3255 3.5893 H 0 0 0 0 0 0 -7.4012 -7.1234 3.0922 H 0 0 0 0 0 0 1.8801 5.9138 1.1511 H 0 0 0 0 0 0 1.7445 6.2091 2.8828 H 0 0 0 0 0 0 2.5707 4.7816 2.2955 H 0 0 0 0 0 0 -3.2286 6.5316 2.4601 H 0 0 0 0 0 0 -3.1057 6.2378 0.7242 H 0 0 0 0 0 0 -4.0633 5.1636 1.7360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 31 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00880824 > -5.94268 > 0.000149265 > 1 > ZINC00880824-270 $$$$ ZINC00880887 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.3684 5.0633 -5.2666 C 0 0 0 0 0 0 -5.3580 5.5286 -3.8063 C 0 0 0 0 0 0 -4.5453 6.8173 -3.6065 C 0 0 0 0 0 0 -4.5441 7.2423 -2.2112 N 0 0 0 0 0 0 -5.5067 7.9997 -1.5434 C 0 0 0 0 0 0 -5.0870 8.1445 -0.2702 C 0 0 0 0 0 0 -3.8754 7.4983 -0.0705 N 0 0 0 0 0 0 -3.6043 6.9737 -1.2701 C 0 0 0 0 0 0 -2.1712 6.0029 -1.6152 S 0 0 0 0 0 0 -1.3529 6.0728 0.0072 C 0 0 0 0 0 0 -0.0439 5.2991 0.0291 C 0 0 0 0 0 0 1.1440 5.9454 0.0317 C 0 0 0 0 0 0 2.4268 5.2474 0.0396 C 0 0 0 0 0 0 3.5150 5.8127 0.0476 O 0 0 0 0 0 0 2.3593 3.9053 0.0407 N 0 0 0 0 0 0 3.2388 3.4151 0.0440 H 0 0 0 0 0 0 1.1651 3.1463 0.0388 C 0 0 0 0 0 0 -0.0772 3.8186 0.0330 C 0 0 0 0 0 0 -1.2680 3.0565 0.0364 C 0 0 0 0 0 0 -1.2124 1.6487 0.0426 C 0 0 0 0 0 0 0.0320 0.9897 0.0473 C 0 0 0 0 0 0 1.2242 1.7381 0.0455 C 0 0 0 0 0 0 -5.8901 8.8814 0.6307 N 0 0 0 0 0 0 -7.0739 9.4375 0.2207 C 0 0 0 0 0 0 -7.7680 10.0786 1.0153 O 0 0 0 0 0 0 -7.4694 9.2644 -1.0895 N 0 0 0 0 0 0 -6.7636 8.5689 -2.0291 C 0 0 0 0 0 0 -7.1219 8.4090 -3.1970 O 0 0 0 0 0 0 -8.7522 9.8802 -1.4829 C 0 0 0 0 0 0 -5.4414 9.0449 2.0164 C 0 0 0 0 0 0 -5.9509 4.1485 -5.3794 H 0 0 0 0 0 0 -5.8100 5.8189 -5.9173 H 0 0 0 0 0 0 -4.3586 4.8598 -5.6246 H 0 0 0 0 0 0 -4.9477 4.7355 -3.1795 H 0 0 0 0 0 0 -6.3853 5.6848 -3.4745 H 0 0 0 0 0 0 -4.9402 7.6234 -4.2248 H 0 0 0 0 0 0 -3.5179 6.6722 -3.9411 H 0 0 0 0 0 0 -2.0143 5.7107 0.7951 H 0 0 0 0 0 0 -1.1583 7.1230 0.2292 H 0 0 0 0 0 0 1.1647 7.0247 0.0197 H 0 0 0 0 0 0 -2.2343 3.5377 0.0278 H 0 0 0 0 0 0 -2.1275 1.0740 0.0421 H 0 0 0 0 0 0 0.0715 -0.0901 0.0515 H 0 0 0 0 0 0 2.1750 1.2253 0.0494 H 0 0 0 0 0 0 -9.5670 9.4730 -0.8820 H 0 0 0 0 0 0 -8.7228 10.9580 -1.3146 H 0 0 0 0 0 0 -9.0275 9.7335 -2.5282 H 0 0 0 0 0 0 -5.3298 10.1027 2.2584 H 0 0 0 0 0 0 -6.1705 8.6165 2.7055 H 0 0 0 0 0 0 -4.4836 8.5617 2.2094 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 8 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 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 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00880887 > -8.35198 > 6.5167e-05 > 1 > ZINC00880887-271 $$$$ ZINC00880887 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.7607 3.4651 -2.3205 C 0 0 0 0 0 0 -5.5982 4.7854 -1.5614 C 0 0 0 0 0 0 -4.8844 5.8538 -2.4054 C 0 0 0 0 0 0 -4.6341 7.0893 -1.6422 N 0 0 0 0 0 0 -5.5190 8.0991 -1.3422 C 0 0 0 0 0 0 -4.8592 9.0500 -0.6565 C 0 0 0 0 0 0 -3.4337 7.4446 -1.1290 C 0 0 0 0 0 0 -1.9061 6.5735 -1.2189 S 0 0 0 0 0 0 -2.1743 4.9374 -0.4742 C 0 0 0 0 0 0 -0.8806 4.3153 0.0260 C 0 0 0 0 0 0 -0.5994 4.2724 1.3478 C 0 0 0 0 0 0 0.6366 3.7040 1.8790 C 0 0 0 0 0 0 0.9103 3.6743 3.0726 O 0 0 0 0 0 0 1.4890 3.2096 0.9661 N 0 0 0 0 0 0 2.3440 2.8108 1.3218 H 0 0 0 0 0 0 1.2793 3.2108 -0.4334 C 0 0 0 0 0 0 0.0870 3.7657 -0.9508 C 0 0 0 0 0 0 -0.1203 3.7602 -2.3496 C 0 0 0 0 0 0 0.8510 3.2115 -3.2104 C 0 0 0 0 0 0 2.0355 2.6628 -2.6829 C 0 0 0 0 0 0 2.2520 2.6613 -1.2923 C 0 0 0 0 0 0 -5.5141 10.2220 -0.2159 N 0 0 0 0 0 0 -6.8443 10.4064 -0.4836 C 0 0 0 0 0 0 -7.4069 11.4265 -0.0914 O 0 0 0 0 0 0 -7.5207 9.4384 -1.1906 N 0 0 0 0 0 0 -6.9677 8.2825 -1.6615 C 0 0 0 0 0 0 -7.5672 7.4240 -2.3056 O 0 0 0 0 0 0 -8.9516 9.6911 -1.4553 C 0 0 0 0 0 0 -4.7791 11.2498 0.5331 C 0 0 0 0 0 0 -6.2751 2.7234 -1.7081 H 0 0 0 0 0 0 -6.3470 3.6010 -3.2304 H 0 0 0 0 0 0 -4.7953 3.0446 -2.6046 H 0 0 0 0 0 0 -5.0510 4.5959 -0.6384 H 0 0 0 0 0 0 -6.5851 5.1397 -1.2616 H 0 0 0 0 0 0 -5.4849 6.1085 -3.2806 H 0 0 0 0 0 0 -3.9403 5.4745 -2.7981 H 0 0 0 0 0 0 -2.6738 4.2599 -1.1667 H 0 0 0 0 0 0 -2.8521 5.0699 0.3696 H 0 0 0 0 0 0 -1.3003 4.6746 2.0630 H 0 0 0 0 0 0 -1.0169 4.1748 -2.7831 H 0 0 0 0 0 0 0.6884 3.2096 -4.2790 H 0 0 0 0 0 0 2.7785 2.2413 -3.3454 H 0 0 0 0 0 0 3.1634 2.2362 -0.8965 H 0 0 0 0 0 0 -9.4966 9.8285 -0.5193 H 0 0 0 0 0 0 -9.0759 10.6020 -2.0440 H 0 0 0 0 0 0 -9.4650 8.8956 -1.9983 H 0 0 0 0 0 0 -4.8106 12.2052 0.0046 H 0 0 0 0 0 0 -5.2314 11.4059 1.5150 H 0 0 0 0 0 0 -3.7308 11.0023 0.6947 H 0 0 0 0 0 0 -3.5589 8.6413 -0.5306 N 0 3 0 0 0 0 -2.7942 9.1313 -0.0828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 6 22 1 0 0 0 6 50 1 0 0 0 7 8 1 0 0 0 7 50 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 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 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 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 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00880887 > 12.3258 > 0.000185909 > 1 > ZINC00880887-272 $$$$ ZINC00880962 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.2209 -4.9824 1.8268 C 0 0 0 0 0 0 6.9540 -5.5517 0.5149 N 0 0 0 0 0 0 7.5275 -6.6154 -0.0932 C 0 0 0 0 0 0 7.0489 -6.8239 -1.3242 N 0 0 0 0 0 0 6.0902 -5.8610 -1.5300 N 0 0 0 0 0 0 6.0699 -5.1357 -0.4127 C 0 0 0 0 0 0 5.0015 -3.7589 -0.1337 S 0 0 0 0 0 0 4.2196 -3.6576 -1.7834 C 0 0 0 0 0 0 3.2109 -2.5200 -1.9469 C 0 0 0 0 0 0 2.7841 -2.2621 -3.0690 O 0 0 0 0 0 0 2.8587 -1.8647 -0.8266 N 0 0 0 0 0 0 1.9602 -0.7778 -0.6417 C 0 0 0 0 0 0 1.0130 -0.3629 -1.6090 C 0 0 0 0 0 0 0.1446 0.7120 -1.3384 C 0 0 0 0 0 0 0.2017 1.3808 -0.1024 C 0 0 0 0 0 0 1.1570 0.9811 0.8669 C 0 0 0 0 0 0 2.0153 -0.1017 0.5962 C 0 0 0 0 0 0 1.2595 1.6252 2.0792 O 0 0 0 0 0 0 0.6200 2.8963 2.1242 C 0 0 0 0 0 0 -0.7829 2.7874 1.5066 C 0 0 0 0 0 0 -0.6716 2.4169 0.1371 O 0 0 0 0 0 0 8.5670 -7.4655 0.4843 C 0 0 0 0 0 0 9.7154 -7.7800 -0.2713 C 0 0 0 0 0 0 10.7292 -8.5938 0.2721 C 0 0 0 0 0 0 10.6056 -9.1104 1.5859 C 0 0 0 0 0 0 9.4523 -8.7984 2.3324 C 0 0 0 0 0 0 8.4381 -7.9860 1.7893 C 0 0 0 0 0 0 11.5449 -9.9108 2.1972 O 0 0 0 0 0 0 12.7037 -10.2680 1.4580 C 0 0 0 0 0 0 6.5212 -5.3941 2.5541 H 0 0 0 0 0 0 8.2412 -5.2061 2.1386 H 0 0 0 0 0 0 7.1092 -3.8985 1.7981 H 0 0 0 0 0 0 3.7085 -4.5964 -1.9997 H 0 0 0 0 0 0 4.9957 -3.5356 -2.5401 H 0 0 0 0 0 0 3.3563 -2.1792 -0.0061 H 0 0 0 0 0 0 0.9231 -0.8575 -2.5643 H 0 0 0 0 0 0 -0.5776 1.0185 -2.0803 H 0 0 0 0 0 0 2.7282 -0.3973 1.3512 H 0 0 0 0 0 0 0.5543 3.2221 3.1624 H 0 0 0 0 0 0 1.2222 3.6334 1.5911 H 0 0 0 0 0 0 -1.3866 2.0527 2.0415 H 0 0 0 0 0 0 -1.3029 3.7431 1.5726 H 0 0 0 0 0 0 9.8163 -7.3953 -1.2765 H 0 0 0 0 0 0 11.5903 -8.8083 -0.3419 H 0 0 0 0 0 0 9.3456 -9.1939 3.3321 H 0 0 0 0 0 0 7.5570 -7.7719 2.3756 H 0 0 0 0 0 0 13.2892 -9.3890 1.1851 H 0 0 0 0 0 0 13.3379 -10.9085 2.0708 H 0 0 0 0 0 0 12.4457 -10.8255 0.5566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 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 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 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00880962 > 6.84389 > 0.000121184 > 1 > ZINC00880962-273 $$$$ ZINC00881270 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 4.7209 5.0420 1.4080 C 0 0 0 0 0 0 3.8081 3.9594 0.8747 C 0 0 0 0 0 0 4.3179 2.7102 0.4880 C 0 0 0 0 0 0 3.4250 1.7464 -0.0031 C 0 0 0 0 0 0 2.0498 2.0624 -0.0976 C 0 0 0 0 0 0 1.0975 1.1413 -0.5922 C 0 0 0 0 0 0 -0.2659 1.4787 -0.6703 C 0 0 0 0 0 0 -0.6775 2.7645 -0.2479 C 0 0 0 0 0 0 0.2699 3.6843 0.2387 C 0 0 0 0 0 0 1.6351 3.3545 0.3208 C 0 0 0 0 0 0 2.5025 4.2725 0.7943 N 0 0 0 0 0 0 -1.1138 0.5135 -1.1622 O 0 0 0 0 0 0 -2.4989 0.8156 -1.2470 C 0 0 0 0 0 0 4.0669 0.1682 -0.4690 S 0 0 0 0 0 0 3.6650 -0.8942 0.9570 C 0 0 0 0 0 0 4.0986 -2.3542 0.8161 C 0 0 0 0 0 0 4.0642 -3.0807 1.8056 O 0 0 0 0 0 0 4.5046 -2.7439 -0.4046 N 0 0 0 0 0 0 4.9583 -4.0142 -0.8492 C 0 0 0 0 0 0 5.7165 -4.0474 -2.0375 C 0 0 0 0 0 0 6.1857 -5.2708 -2.5491 C 0 0 0 0 0 0 5.8921 -6.4744 -1.8815 C 0 0 0 0 0 0 5.1195 -6.4650 -0.6956 C 0 0 0 0 0 0 4.6549 -5.2292 -0.1893 C 0 0 0 0 0 0 4.7789 -7.7224 0.0310 C 0 0 0 0 0 0 4.0784 -7.7599 1.0436 O 0 0 0 0 0 0 5.3148 -8.8195 -0.5358 O 0 0 0 0 0 0 5.0763 -10.0868 0.0505 C 0 0 0 0 0 0 5.0735 5.6705 0.5903 H 0 0 0 0 0 0 4.1960 5.6748 2.1245 H 0 0 0 0 0 0 5.5862 4.6100 1.9107 H 0 0 0 0 0 0 5.3733 2.4915 0.5641 H 0 0 0 0 0 0 1.3958 0.1598 -0.9255 H 0 0 0 0 0 0 -1.7116 3.0702 -0.2890 H 0 0 0 0 0 0 -0.0436 4.6655 0.5584 H 0 0 0 0 0 0 -2.6833 1.6572 -1.9161 H 0 0 0 0 0 0 -3.0308 -0.0467 -1.6489 H 0 0 0 0 0 0 -2.9205 1.0338 -0.2649 H 0 0 0 0 0 0 4.1352 -0.4762 1.8474 H 0 0 0 0 0 0 2.5888 -0.8708 1.1291 H 0 0 0 0 0 0 4.5433 -1.9902 -1.0761 H 0 0 0 0 0 0 5.9515 -3.1336 -2.5638 H 0 0 0 0 0 0 6.7719 -5.2866 -3.4565 H 0 0 0 0 0 0 6.2626 -7.4019 -2.2944 H 0 0 0 0 0 0 4.0555 -5.2320 0.7100 H 0 0 0 0 0 0 4.0090 -10.3111 0.0697 H 0 0 0 0 0 0 5.5780 -10.8638 -0.5259 H 0 0 0 0 0 0 5.4571 -10.1198 1.0721 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 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 33 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 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 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00881270 > -41.7965 > 0.000123981 > 1 > ZINC00881270-274 $$$$ ZINC00881628 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.5507 -5.9474 -1.8863 C 0 0 0 0 0 0 5.9771 -6.6774 -0.6642 C 0 0 0 0 0 0 6.5839 -6.2224 0.5805 N 0 0 0 0 0 0 7.5655 -6.7884 1.3172 C 0 0 0 0 0 0 7.8723 -6.1019 2.4204 N 0 0 0 0 0 0 7.0391 -5.0078 2.4143 N 0 0 0 0 0 0 6.2985 -5.1241 1.3096 C 0 0 0 0 0 0 5.0510 -3.9754 0.8201 S 0 0 0 0 0 0 5.1703 -2.8005 2.2157 C 0 0 0 0 0 0 4.2095 -1.6135 2.1382 C 0 0 0 0 0 0 4.0968 -0.8760 3.1136 O 0 0 0 0 0 0 3.5373 -1.4608 0.9835 N 0 0 0 0 0 0 2.5858 -0.4772 0.5961 C 0 0 0 0 0 0 2.3784 0.7385 1.2918 C 0 0 0 0 0 0 1.4285 1.6692 0.8292 C 0 0 0 0 0 0 0.6805 1.4069 -0.3327 C 0 0 0 0 0 0 0.8714 0.1852 -1.0276 C 0 0 0 0 0 0 1.8306 -0.7371 -0.5678 C 0 0 0 0 0 0 0.1425 -0.1184 -2.1553 O 0 0 0 0 0 0 -1.0204 0.6827 -2.3357 C 0 0 0 0 0 0 -0.6658 2.1606 -2.1092 C 0 0 0 0 0 0 -0.2285 2.3441 -0.7674 O 0 0 0 0 0 0 8.2306 -8.0786 0.9467 C 0 0 0 0 0 0 8.8456 -7.8996 -0.3234 O 0 0 0 0 0 0 9.5431 -8.9595 -0.8641 C 0 0 0 0 0 0 9.6110 -10.2447 -0.2669 C 0 0 0 0 0 0 10.3373 -11.2829 -0.8807 C 0 0 0 0 0 0 11.0044 -11.0540 -2.0969 C 0 0 0 0 0 0 10.9459 -9.7840 -2.6977 C 0 0 0 0 0 0 10.2218 -8.7396 -2.0856 C 0 0 0 0 0 0 10.1778 -7.3781 -2.7527 C 0 0 0 0 0 0 6.1192 -6.3352 -2.8093 H 0 0 0 0 0 0 6.3418 -4.8780 -1.8473 H 0 0 0 0 0 0 7.6314 -6.0713 -1.9472 H 0 0 0 0 0 0 6.1287 -7.7517 -0.7678 H 0 0 0 0 0 0 4.8987 -6.5263 -0.6044 H 0 0 0 0 0 0 6.1867 -2.4092 2.2723 H 0 0 0 0 0 0 4.9810 -3.3326 3.1489 H 0 0 0 0 0 0 3.7183 -2.1970 0.3162 H 0 0 0 0 0 0 2.9412 0.9885 2.1784 H 0 0 0 0 0 0 1.2804 2.5958 1.3636 H 0 0 0 0 0 0 1.9685 -1.6565 -1.1169 H 0 0 0 0 0 0 -1.3991 0.5330 -3.3468 H 0 0 0 0 0 0 -1.8025 0.3614 -1.6462 H 0 0 0 0 0 0 0.1140 2.4831 -2.8006 H 0 0 0 0 0 0 -1.5364 2.7922 -2.2861 H 0 0 0 0 0 0 8.9745 -8.3316 1.7042 H 0 0 0 0 0 0 7.4785 -8.8680 0.9187 H 0 0 0 0 0 0 9.1156 -10.4677 0.6651 H 0 0 0 0 0 0 10.3831 -12.2575 -0.4167 H 0 0 0 0 0 0 11.5620 -11.8508 -2.5682 H 0 0 0 0 0 0 11.4619 -9.6146 -3.6317 H 0 0 0 0 0 0 10.2525 -6.5796 -2.0138 H 0 0 0 0 0 0 11.0014 -7.2563 -3.4564 H 0 0 0 0 0 0 9.2420 -7.2597 -3.2980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 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 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00881628 > 9.5458 > 0.000143087 > 1 > ZINC00881628-275 $$$$ ZINC00881630 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.9163 -4.6745 3.4643 C 0 0 0 0 0 0 9.1639 -5.1461 4.7162 C 0 0 0 0 0 0 9.0946 -4.1080 5.7370 N 0 0 0 0 0 0 9.8432 -3.9437 6.8503 C 0 0 0 0 0 0 9.4959 -2.8797 7.5782 N 0 0 0 0 0 0 8.4483 -2.2996 6.9020 N 0 0 0 0 0 0 8.2504 -3.0597 5.8225 C 0 0 0 0 0 0 7.0029 -2.7619 4.6101 S 0 0 0 0 0 0 6.4301 -1.1220 5.1800 C 0 0 0 0 0 0 5.3472 -0.4827 4.3100 C 0 0 0 0 0 0 5.0199 0.6805 4.5284 O 0 0 0 0 0 0 4.8228 -1.2541 3.3413 N 0 0 0 0 0 0 3.8194 -0.9620 2.3769 C 0 0 0 0 0 0 2.9279 0.1457 2.4757 C 0 0 0 0 0 0 1.9408 0.3731 1.4898 C 0 0 0 0 0 0 1.8633 -0.5278 0.4178 C 0 0 0 0 0 0 2.7153 -1.6065 0.3190 C 0 0 0 0 0 0 3.7041 -1.8560 1.2836 C 0 0 0 0 0 0 2.4250 -2.3146 -0.8020 O 0 0 0 0 0 0 1.3553 -1.6405 -1.4148 C 0 0 0 0 0 0 1.0105 -0.5228 -0.6373 O 0 0 0 0 0 0 10.9427 -4.8808 7.2466 C 0 0 0 0 0 0 11.9106 -4.8781 6.2042 O 0 0 0 0 0 0 13.0360 -5.6604 6.3587 C 0 0 0 0 0 0 13.2439 -6.5332 7.4577 C 0 0 0 0 0 0 14.4160 -7.3083 7.5457 C 0 0 0 0 0 0 15.3948 -7.2241 6.5401 C 0 0 0 0 0 0 15.2007 -6.3614 5.4467 C 0 0 0 0 0 0 14.0297 -5.5806 5.3551 C 0 0 0 0 0 0 13.8469 -4.6551 4.1673 C 0 0 0 0 0 0 10.9251 -4.3459 3.7119 H 0 0 0 0 0 0 9.9990 -5.4793 2.7335 H 0 0 0 0 0 0 9.4057 -3.8408 2.9816 H 0 0 0 0 0 0 9.6499 -6.0288 5.1315 H 0 0 0 0 0 0 8.1495 -5.4506 4.4561 H 0 0 0 0 0 0 7.2808 -0.4404 5.2193 H 0 0 0 0 0 0 6.0430 -1.2072 6.1959 H 0 0 0 0 0 0 5.2581 -2.1631 3.2754 H 0 0 0 0 0 0 2.9762 0.8350 3.3051 H 0 0 0 0 0 0 1.2650 1.2122 1.5596 H 0 0 0 0 0 0 4.3555 -2.7102 1.1764 H 0 0 0 0 0 0 0.4975 -2.3093 -1.4941 H 0 0 0 0 0 0 1.6515 -1.3139 -2.4124 H 0 0 0 0 0 0 11.3846 -4.5422 8.1854 H 0 0 0 0 0 0 10.5214 -5.8754 7.3978 H 0 0 0 0 0 0 12.5216 -6.6315 8.2529 H 0 0 0 0 0 0 14.5645 -7.9690 8.3875 H 0 0 0 0 0 0 16.2944 -7.8190 6.6074 H 0 0 0 0 0 0 15.9576 -6.3005 4.6780 H 0 0 0 0 0 0 13.4023 -3.7084 4.4758 H 0 0 0 0 0 0 14.8010 -4.4328 3.6892 H 0 0 0 0 0 0 13.1947 -5.1202 3.4286 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00881630 > 14.5183 > 0.000135825 > 1 > ZINC00881630-276 $$$$ ZINC00881682 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 15.5328 -1.7362 -2.3999 C 0 0 0 0 0 0 14.2317 -1.6001 -3.1831 C 0 0 0 0 0 0 14.2556 -1.7634 -4.4019 O 0 0 0 0 0 0 12.9911 -1.2745 -2.4219 C 0 0 0 0 0 0 11.7667 -1.1552 -3.1159 C 0 0 0 0 0 0 10.5767 -0.8496 -2.4276 C 0 0 0 0 0 0 10.5836 -0.6618 -1.0300 C 0 0 0 0 0 0 11.8098 -0.7705 -0.3319 C 0 0 0 0 0 0 12.9998 -1.0765 -1.0212 C 0 0 0 0 0 0 9.3429 -0.3449 -0.4132 N 0 0 0 0 0 0 8.9930 -0.3398 0.8853 C 0 0 0 0 0 0 9.7444 -0.6320 1.8120 O 0 0 0 0 0 0 7.5498 0.0546 1.2015 C 0 0 0 0 0 0 6.4711 0.2702 -0.2589 S 0 0 0 0 0 0 4.9660 0.6858 0.5636 C 0 0 0 0 0 0 4.8468 0.8212 1.8797 N 0 0 0 0 0 0 3.5134 1.1572 2.0863 C 0 0 0 0 0 0 2.8685 1.2265 0.8745 C 0 0 0 0 0 0 3.8123 0.8989 -0.0992 N 0 0 0 0 0 0 3.5999 0.8006 -1.5354 C 0 0 0 0 0 0 1.4790 1.5478 0.5650 C 0 0 0 0 0 0 0.4324 0.8402 1.1917 C 0 0 0 0 0 0 -0.9133 1.1442 0.9072 C 0 0 0 0 0 0 -1.2382 2.1725 -0.0111 C 0 0 0 0 0 0 -0.1904 2.8826 -0.6277 C 0 0 0 0 0 0 1.1542 2.5782 -0.3429 C 0 0 0 0 0 0 -2.5233 2.5363 -0.3492 O 0 0 0 0 0 0 -3.5984 1.8417 0.2651 C 0 0 0 0 0 0 15.4469 -2.5279 -1.6563 H 0 0 0 0 0 0 16.3514 -1.9858 -3.0746 H 0 0 0 0 0 0 15.7738 -0.7993 -1.8989 H 0 0 0 0 0 0 11.7361 -1.2995 -4.1873 H 0 0 0 0 0 0 9.6567 -0.7664 -2.9879 H 0 0 0 0 0 0 11.8678 -0.6177 0.7352 H 0 0 0 0 0 0 13.9127 -1.1525 -0.4497 H 0 0 0 0 0 0 8.5771 -0.1264 -1.0340 H 0 0 0 0 0 0 7.5701 0.9827 1.7738 H 0 0 0 0 0 0 7.1227 -0.7104 1.8510 H 0 0 0 0 0 0 3.1242 1.3349 3.0783 H 0 0 0 0 0 0 3.8776 1.7408 -2.0113 H 0 0 0 0 0 0 4.2015 -0.0057 -1.9545 H 0 0 0 0 0 0 2.5539 0.5835 -1.7519 H 0 0 0 0 0 0 0.6558 0.0505 1.8949 H 0 0 0 0 0 0 -1.6789 0.5724 1.4082 H 0 0 0 0 0 0 -0.4250 3.6731 -1.3254 H 0 0 0 0 0 0 1.9359 3.1475 -0.8249 H 0 0 0 0 0 0 -3.5769 0.7786 0.0216 H 0 0 0 0 0 0 -3.5854 1.9656 1.3488 H 0 0 0 0 0 0 -4.5427 2.2443 -0.1010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 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 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00881682 > 2.17505 > 7.57034e-05 > 1 > ZINC00881682-277 $$$$ ZINC00881682 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.6316 3.1337 -0.9705 C 0 0 0 0 0 0 11.3022 2.1008 -2.0424 C 0 0 0 0 0 0 11.6881 2.2959 -3.1929 O 0 0 0 0 0 0 10.5206 0.8960 -1.6358 C 0 0 0 0 0 0 10.2571 -0.1073 -2.5946 C 0 0 0 0 0 0 9.5223 -1.2577 -2.2500 C 0 0 0 0 0 0 9.0227 -1.4210 -0.9419 C 0 0 0 0 0 0 9.2937 -0.4254 0.0265 C 0 0 0 0 0 0 10.0326 0.7235 -0.3192 C 0 0 0 0 0 0 8.2989 -2.6105 -0.6610 N 0 0 0 0 0 0 7.3742 -2.8180 0.2899 C 0 0 0 0 0 0 6.9691 -1.9606 1.0755 O 0 0 0 0 0 0 6.7032 -4.1908 0.3153 C 0 0 0 0 0 0 4.9905 -4.1323 -0.3066 S 0 0 0 0 0 0 4.2710 -2.6823 0.4059 C 0 0 0 0 0 0 3.4460 -1.2837 1.9173 C 0 0 0 0 0 0 3.4907 -0.6453 0.7043 C 0 0 0 0 0 0 4.0142 -1.5208 -0.2172 N 0 0 0 0 0 0 4.3043 -1.2932 -1.6398 C 0 0 0 0 0 0 3.0822 0.7394 0.4221 C 0 0 0 0 0 0 2.1481 1.0342 -0.5951 C 0 0 0 0 0 0 1.7580 2.3626 -0.8555 C 0 0 0 0 0 0 2.2972 3.4286 -0.0960 C 0 0 0 0 0 0 3.2249 3.1326 0.9200 C 0 0 0 0 0 0 3.6129 1.8047 1.1794 C 0 0 0 0 0 0 1.9770 4.7545 -0.2783 O 0 0 0 0 0 0 1.0435 5.0897 -1.2955 C 0 0 0 0 0 0 12.1979 2.6748 -0.1607 H 0 0 0 0 0 0 12.2343 3.9353 -1.3976 H 0 0 0 0 0 0 10.7181 3.5696 -0.5677 H 0 0 0 0 0 0 10.6263 0.0025 -3.6059 H 0 0 0 0 0 0 9.3452 -2.0056 -3.0096 H 0 0 0 0 0 0 8.9554 -0.5267 1.0471 H 0 0 0 0 0 0 10.2195 1.4630 0.4456 H 0 0 0 0 0 0 8.4697 -3.3756 -1.2966 H 0 0 0 0 0 0 6.6953 -4.5498 1.3449 H 0 0 0 0 0 0 7.2744 -4.9170 -0.2643 H 0 0 0 0 0 0 3.1141 -0.9366 2.8873 H 0 0 0 0 0 0 5.2868 -1.6979 -1.8852 H 0 0 0 0 0 0 3.5426 -1.7841 -2.2462 H 0 0 0 0 0 0 4.3129 -0.2249 -1.8560 H 0 0 0 0 0 0 1.7137 0.2414 -1.1869 H 0 0 0 0 0 0 1.0406 2.5410 -1.6426 H 0 0 0 0 0 0 3.6427 3.9406 1.5042 H 0 0 0 0 0 0 4.3335 1.6185 1.9629 H 0 0 0 0 0 0 1.4030 4.7916 -2.2813 H 0 0 0 0 0 0 0.0706 4.6322 -1.1110 H 0 0 0 0 0 0 0.9009 6.1703 -1.3107 H 0 0 0 0 0 0 3.9284 -2.5475 1.6919 N 0 3 0 0 0 0 4.0473 -3.2680 2.3930 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 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 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 18 1 0 0 0 15 49 2 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00881682 > 18.1147 > 9.29571e-05 > 1 > ZINC00881682-278 $$$$ ZINC00882888 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.6881 -7.4380 -2.5471 C 0 0 0 0 0 0 5.0342 -7.2749 -1.8128 C 0 0 0 0 0 0 6.0028 -8.4180 -2.2470 C 0 0 0 0 0 0 5.8203 -9.7349 -1.5060 C 0 0 0 0 0 0 6.1884 -10.9541 -2.1129 C 0 0 0 0 0 0 6.0527 -12.1635 -1.4037 C 0 0 0 0 0 0 5.5538 -12.1577 -0.0865 C 0 0 0 0 0 0 5.1865 -10.9417 0.5223 C 0 0 0 0 0 0 5.3192 -9.7283 -0.1864 C 0 0 0 0 0 0 4.9161 -8.4538 0.3942 C 0 0 0 0 0 0 4.8041 -7.3365 -0.3554 N 0 0 0 0 0 0 4.3099 -6.4569 0.5515 C 0 0 0 0 0 0 4.2079 -6.9645 1.7820 N 0 0 0 0 0 0 4.6026 -8.2741 1.6802 N 0 0 0 0 0 0 3.7917 -4.8141 0.1601 S 0 0 0 0 0 0 3.7476 -4.1096 1.8458 C 0 0 0 0 0 0 3.4372 -2.6140 1.8982 C 0 0 0 0 0 0 3.7458 -1.9762 2.9012 O 0 0 0 0 0 0 2.8361 -2.0920 0.8144 N 0 0 0 0 0 0 2.4195 -0.7590 0.5515 C 0 0 0 0 0 0 2.2753 0.2344 1.5469 C 0 0 0 0 0 0 1.8427 1.5295 1.2037 C 0 0 0 0 0 0 1.5360 1.8669 -0.1354 C 0 0 0 0 0 0 1.6735 0.8632 -1.1225 C 0 0 0 0 0 0 2.1068 -0.4325 -0.7830 C 0 0 0 0 0 0 1.1188 3.1177 -0.4640 N 0 0 0 0 0 0 1.2567 4.2594 0.4375 C 0 0 0 0 0 0 0.4947 3.4362 -1.7460 C 0 0 0 0 0 0 5.7011 -5.9489 -2.2468 C 0 0 0 0 0 0 2.9851 -6.6494 -2.2764 H 0 0 0 0 0 0 3.8155 -7.4022 -3.6296 H 0 0 0 0 0 0 3.2171 -8.3921 -2.3057 H 0 0 0 0 0 0 5.9378 -8.5884 -3.3228 H 0 0 0 0 0 0 7.0343 -8.1164 -2.0566 H 0 0 0 0 0 0 6.5819 -10.9678 -3.1192 H 0 0 0 0 0 0 6.3357 -13.0971 -1.8685 H 0 0 0 0 0 0 5.4511 -13.0855 0.4578 H 0 0 0 0 0 0 4.7980 -10.9403 1.5311 H 0 0 0 0 0 0 4.7120 -4.2770 2.3274 H 0 0 0 0 0 0 2.9985 -4.6329 2.4410 H 0 0 0 0 0 0 2.7213 -2.7539 0.0611 H 0 0 0 0 0 0 2.4817 0.0291 2.5861 H 0 0 0 0 0 0 1.7404 2.2533 1.9971 H 0 0 0 0 0 0 1.4594 1.0724 -2.1588 H 0 0 0 0 0 0 2.2025 -1.1708 -1.5650 H 0 0 0 0 0 0 2.2374 4.2599 0.9155 H 0 0 0 0 0 0 1.1586 5.2106 -0.0871 H 0 0 0 0 0 0 0.4940 4.2244 1.2166 H 0 0 0 0 0 0 -0.2328 2.6723 -2.0236 H 0 0 0 0 0 0 -0.0388 4.3871 -1.7167 H 0 0 0 0 0 0 1.2483 3.4974 -2.5321 H 0 0 0 0 0 0 6.5508 -5.6983 -1.6101 H 0 0 0 0 0 0 6.0725 -6.0144 -3.2704 H 0 0 0 0 0 0 5.0130 -5.1057 -2.2371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 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 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00882888 > 24.0497 > 0.000140665 > 1 > ZINC00882888-279 $$$$ ZINC00882917 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.7318 -10.2447 -7.5338 C 0 0 0 0 0 0 -0.8113 -10.0372 -6.3280 C 0 0 0 0 0 0 -1.1111 -8.7919 -5.7225 O 0 0 0 0 0 0 -0.4194 -8.4001 -4.6353 C 0 0 0 0 0 0 0.4791 -9.0705 -4.1232 O 0 0 0 0 0 0 -0.8527 -7.0703 -4.1151 C 0 0 0 0 0 0 -0.2155 -6.5313 -2.9756 C 0 0 0 0 0 0 -0.6028 -5.2791 -2.4602 C 0 0 0 0 0 0 -1.6394 -4.5415 -3.0686 C 0 0 0 0 0 0 -2.2744 -5.0726 -4.2162 C 0 0 0 0 0 0 -1.8861 -6.3252 -4.7308 C 0 0 0 0 0 0 -1.9605 -3.2813 -2.4954 N 0 0 0 0 0 0 -3.0322 -2.4905 -2.6816 C 0 0 0 0 0 0 -3.9720 -2.7518 -3.4278 O 0 0 0 0 0 0 -3.0562 -1.1819 -1.8916 C 0 0 0 0 0 0 -1.8576 -1.1018 -0.5132 S 0 0 0 0 0 0 -2.2901 0.4747 0.1580 C 0 0 0 0 0 0 -3.0818 1.3356 -0.4858 N 0 0 0 0 0 0 -3.2624 2.3911 0.3710 N 0 0 0 0 0 0 -2.5566 2.0890 1.4640 C 0 0 0 0 0 0 -1.8819 0.9232 1.3717 N 0 0 0 0 0 0 -1.0675 0.3350 2.4544 C 0 0 0 0 0 0 -0.5750 1.4562 3.4209 C 0 0 0 0 0 0 -1.5713 2.5798 3.6679 C 0 0 0 0 0 0 -2.5170 2.9038 2.6715 C 0 0 0 0 0 0 -3.4168 3.9720 2.8757 C 0 0 0 0 0 0 -3.3709 4.7138 4.0723 C 0 0 0 0 0 0 -2.4276 4.3890 5.0666 C 0 0 0 0 0 0 -1.5268 3.3251 4.8650 C 0 0 0 0 0 0 0.2016 -0.3693 1.9208 C 0 0 0 0 0 0 -1.9247 -0.6778 3.2400 C 0 0 0 0 0 0 -2.7793 -10.2450 -7.2315 H 0 0 0 0 0 0 -1.5948 -9.4542 -8.2720 H 0 0 0 0 0 0 -1.5238 -11.1973 -8.0209 H 0 0 0 0 0 0 0.2329 -10.0538 -6.6437 H 0 0 0 0 0 0 -0.9493 -10.8431 -5.6055 H 0 0 0 0 0 0 0.5784 -7.0812 -2.4894 H 0 0 0 0 0 0 -0.0960 -4.8949 -1.5870 H 0 0 0 0 0 0 -3.0602 -4.5365 -4.7267 H 0 0 0 0 0 0 -2.3942 -6.7021 -5.6067 H 0 0 0 0 0 0 -1.3204 -2.9312 -1.7980 H 0 0 0 0 0 0 -4.0634 -1.0396 -1.4977 H 0 0 0 0 0 0 -2.8666 -0.3634 -2.5869 H 0 0 0 0 0 0 -0.2571 1.0296 4.3736 H 0 0 0 0 0 0 0.3101 1.9382 3.0021 H 0 0 0 0 0 0 -4.1460 4.2189 2.1167 H 0 0 0 0 0 0 -4.0611 5.5308 4.2267 H 0 0 0 0 0 0 -2.3927 4.9602 5.9833 H 0 0 0 0 0 0 -0.8000 3.0902 5.6293 H 0 0 0 0 0 0 -0.0122 -1.3282 1.4525 H 0 0 0 0 0 0 0.8985 -0.5864 2.7314 H 0 0 0 0 0 0 0.7314 0.2505 1.1960 H 0 0 0 0 0 0 -1.3603 -1.1345 4.0538 H 0 0 0 0 0 0 -2.8014 -0.1995 3.6797 H 0 0 0 0 0 0 -2.2808 -1.4850 2.5988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 31 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 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 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00882917 > 27.8752 > 0.000130861 > 1 > ZINC00882917-280 $$$$ ZINC00882982 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -5.1844 1.6442 -4.1170 C 0 0 0 0 0 0 -5.4376 0.8395 -2.8617 C 0 0 0 0 0 0 -6.5098 -0.0590 -2.7703 C 0 0 0 0 0 0 -6.6452 -0.7452 -1.5547 C 0 0 0 0 0 0 -5.7960 -0.5463 -0.5370 N 0 0 0 0 0 0 -4.8266 0.3340 -0.7356 C 0 0 0 0 0 0 -4.5902 1.0343 -1.8393 N 0 0 0 0 0 0 -3.7146 0.5548 0.6297 S 0 0 0 0 0 0 -2.8380 2.0612 0.1200 C 0 0 0 0 0 0 -1.9005 2.5037 1.1950 C 0 0 0 0 0 0 -2.0765 3.6254 1.8965 N 0 0 0 0 0 0 -1.0231 3.6741 2.7799 N 0 0 0 0 0 0 -0.2993 2.5788 2.5387 C 0 0 0 0 0 0 -0.7939 1.8132 1.5466 N 0 0 0 0 0 0 -0.2654 0.5645 1.0204 C 0 0 0 0 0 0 1.1684 2.1348 3.4111 S 0 0 0 0 0 0 1.3507 3.6278 4.4497 C 0 0 0 0 0 0 2.5731 3.6209 5.3676 C 0 0 0 0 0 0 2.9400 4.6765 5.8772 O 0 0 0 0 0 0 3.1741 2.4323 5.5529 N 0 0 0 0 0 0 4.3111 2.0908 6.3346 C 0 0 0 0 0 0 4.8996 0.8298 6.0965 C 0 0 0 0 0 0 6.0206 0.4102 6.8388 C 0 0 0 0 0 0 6.5610 1.2470 7.8327 C 0 0 0 0 0 0 5.9760 2.5019 8.0848 C 0 0 0 0 0 0 4.8549 2.9231 7.3434 C 0 0 0 0 0 0 -7.7614 -1.7395 -1.3251 C 0 0 0 0 0 0 -5.7093 2.5977 -4.0620 H 0 0 0 0 0 0 -4.1198 1.8445 -4.2406 H 0 0 0 0 0 0 -5.5327 1.1072 -4.9990 H 0 0 0 0 0 0 -7.1967 -0.2137 -3.5901 H 0 0 0 0 0 0 -3.5635 2.8519 -0.0749 H 0 0 0 0 0 0 -2.2848 1.8893 -0.8030 H 0 0 0 0 0 0 -0.5167 -0.2498 1.7005 H 0 0 0 0 0 0 0.8187 0.6284 0.9253 H 0 0 0 0 0 0 -0.6832 0.3471 0.0382 H 0 0 0 0 0 0 1.4104 4.5058 3.8052 H 0 0 0 0 0 0 0.4623 3.7479 5.0706 H 0 0 0 0 0 0 2.7699 1.6890 5.0023 H 0 0 0 0 0 0 4.4994 0.1732 5.3378 H 0 0 0 0 0 0 6.4662 -0.5547 6.6454 H 0 0 0 0 0 0 7.4211 0.9267 8.4032 H 0 0 0 0 0 0 6.3846 3.1456 8.8501 H 0 0 0 0 0 0 4.4270 3.8872 7.5731 H 0 0 0 0 0 0 -8.6447 -1.2282 -0.9433 H 0 0 0 0 0 0 -8.0262 -2.2462 -2.2528 H 0 0 0 0 0 0 -7.4624 -2.4959 -0.5987 H 0 0 0 0 0 0 1 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 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 32 1 0 0 0 9 33 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 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 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC00882982 > -127.492 > 0.000136255 > 1 > ZINC00882982-281 $$$$ ZINC00883837 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.1484 -3.8510 -4.2824 C 0 0 0 0 0 0 -6.7656 -2.9091 -3.1312 C 0 0 0 0 0 0 -6.4069 -3.6841 -1.8555 C 0 0 0 0 0 0 -6.0072 -2.7395 -0.7097 C 0 0 0 0 0 0 -7.0403 -1.7144 -0.4650 N 0 0 0 0 0 0 -7.5053 -0.9754 -1.6552 C 0 0 0 0 0 0 -7.8983 -1.9288 -2.7959 C 0 0 0 0 0 0 -7.0176 -0.8825 1.0540 S 0 0 0 0 0 0 -6.7129 -1.8750 2.0954 O 0 0 0 0 0 0 -8.2356 -0.0625 1.1265 O 0 0 0 0 0 0 -5.6066 0.2088 0.8787 C 0 0 0 0 0 0 -5.7716 1.4720 0.2812 C 0 0 0 0 0 0 -4.6602 2.3244 0.1282 C 0 0 0 0 0 0 -3.3782 1.9128 0.5710 C 0 0 0 0 0 0 -3.2314 0.6507 1.1883 C 0 0 0 0 0 0 -4.3419 -0.2036 1.3386 C 0 0 0 0 0 0 -2.2188 2.7255 0.4654 N 0 0 0 0 0 0 -1.9626 3.7438 -0.3745 C 0 0 0 0 0 0 -2.7408 4.1413 -1.2378 O 0 0 0 0 0 0 -0.6016 4.4240 -0.2341 C 0 0 0 0 0 0 0.5654 3.5750 0.8836 S 0 0 0 0 0 0 1.9236 4.6773 0.7224 C 0 0 0 0 0 0 1.9773 5.7966 -0.0120 N 0 0 0 0 0 0 3.2558 6.2565 0.2289 C 0 0 0 0 0 0 3.9621 7.3876 -0.2320 C 0 0 0 0 0 0 5.2927 7.6121 0.1910 C 0 0 0 0 0 0 5.9289 6.7114 1.0761 C 0 0 0 0 0 0 5.2379 5.5753 1.5469 C 0 0 0 0 0 0 3.9178 5.3740 1.1127 C 0 0 0 0 0 0 3.0471 4.3507 1.4296 O 0 0 0 0 0 0 -8.0201 -4.4558 -4.0291 H 0 0 0 0 0 0 -7.3852 -3.2907 -5.1874 H 0 0 0 0 0 0 -6.3311 -4.5315 -4.5230 H 0 0 0 0 0 0 -5.8924 -2.3342 -3.4436 H 0 0 0 0 0 0 -5.5905 -4.3795 -2.0541 H 0 0 0 0 0 0 -7.2563 -4.2921 -1.5394 H 0 0 0 0 0 0 -5.0618 -2.2450 -0.9356 H 0 0 0 0 0 0 -5.8486 -3.3223 0.1988 H 0 0 0 0 0 0 -8.3645 -0.3578 -1.3895 H 0 0 0 0 0 0 -6.7183 -0.2952 -1.9828 H 0 0 0 0 0 0 -8.1668 -1.3469 -3.6785 H 0 0 0 0 0 0 -8.7950 -2.4809 -2.5092 H 0 0 0 0 0 0 -6.7515 1.7801 -0.0536 H 0 0 0 0 0 0 -4.8158 3.2933 -0.3232 H 0 0 0 0 0 0 -2.2657 0.3231 1.5458 H 0 0 0 0 0 0 -4.2342 -1.1722 1.8049 H 0 0 0 0 0 0 -1.4366 2.4814 1.0568 H 0 0 0 0 0 0 -0.1531 4.5018 -1.2252 H 0 0 0 0 0 0 -0.7642 5.4418 0.1219 H 0 0 0 0 0 0 3.4753 8.0746 -0.9076 H 0 0 0 0 0 0 5.8293 8.4815 -0.1657 H 0 0 0 0 0 0 6.9478 6.8950 1.3923 H 0 0 0 0 0 0 5.7031 4.8739 2.2233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC00883837 > -14.7176 > 0.000103507 > 1 > ZINC00883837-282 $$$$ ZINC00883846 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.4580 3.3566 -0.5989 C 0 0 0 0 0 0 8.0850 4.0075 0.7454 C 0 0 1 0 0 0 7.1130 3.6171 1.0511 H 0 0 0 0 0 0 9.1298 3.5650 1.7944 C 0 0 0 0 0 0 8.9053 4.2090 3.1594 C 0 0 0 0 0 0 8.9561 5.7217 2.9820 C 0 0 0 0 0 0 7.8837 6.1853 1.9890 C 0 0 0 0 0 0 7.9729 5.5009 0.6750 N 0 0 2 0 0 0 7.0729 6.2764 -0.6136 S 0 0 0 0 0 0 7.5327 5.7496 -1.9066 O 0 0 0 0 0 0 7.1043 7.7255 -0.3651 O 0 0 0 0 0 0 5.3966 5.7051 -0.3279 C 0 0 0 0 0 0 4.6076 6.3292 0.6561 C 0 0 0 0 0 0 3.2954 5.8753 0.8951 C 0 0 0 0 0 0 2.7675 4.7926 0.1486 C 0 0 0 0 0 0 3.5605 4.1924 -0.8544 C 0 0 0 0 0 0 4.8739 4.6442 -1.0915 C 0 0 0 0 0 0 1.4496 4.2940 0.3232 N 0 0 0 0 0 0 0.6380 4.3802 1.3918 C 0 0 0 0 0 0 0.9398 4.9311 2.4474 O 0 0 0 0 0 0 -0.7385 3.7295 1.2629 C 0 0 0 0 0 0 -0.9660 2.7126 -0.2358 S 0 0 0 0 0 0 -2.6203 2.1969 0.0521 C 0 0 0 0 0 0 -3.4049 2.5279 1.0866 N 0 0 0 0 0 0 -4.5762 1.8543 0.8066 C 0 0 0 0 0 0 -5.8095 1.7685 1.4865 C 0 0 0 0 0 0 -6.8588 0.9847 0.9532 C 0 0 0 0 0 0 -6.6867 0.2809 -0.2610 C 0 0 0 0 0 0 -5.4603 0.3552 -0.9542 C 0 0 0 0 0 0 -4.4336 1.1398 -0.4047 C 0 0 0 0 0 0 -3.1613 1.3667 -0.8897 O 0 0 0 0 0 0 9.3163 3.8506 -1.0564 H 0 0 0 0 0 0 8.7158 2.3052 -0.4707 H 0 0 0 0 0 0 7.6339 3.3766 -1.3091 H 0 0 0 0 0 0 10.1313 3.8153 1.4399 H 0 0 0 0 0 0 9.1103 2.4798 1.9036 H 0 0 0 0 0 0 9.6725 3.8838 3.8627 H 0 0 0 0 0 0 7.9424 3.9044 3.5711 H 0 0 0 0 0 0 9.9421 6.0253 2.6263 H 0 0 0 0 0 0 8.8095 6.2164 3.9428 H 0 0 0 0 0 0 7.9889 7.2622 1.8534 H 0 0 0 0 0 0 6.8916 6.0196 2.4093 H 0 0 0 0 0 0 5.0132 7.1575 1.2183 H 0 0 0 0 0 0 2.7081 6.3790 1.6489 H 0 0 0 0 0 0 3.1719 3.3767 -1.4471 H 0 0 0 0 0 0 5.4821 4.1866 -1.8577 H 0 0 0 0 0 0 1.0701 3.7377 -0.4303 H 0 0 0 0 0 0 -1.4914 4.5182 1.2796 H 0 0 0 0 0 0 -0.9085 3.1091 2.1436 H 0 0 0 0 0 0 -5.9397 2.3064 2.4134 H 0 0 0 0 0 0 -7.8025 0.9228 1.4791 H 0 0 0 0 0 0 -7.4980 -0.3155 -0.6585 H 0 0 0 0 0 0 -5.3059 -0.1734 -1.8830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 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 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 31 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC00883846 > 2_S_8_4_1_3 > -11.9784 > 9.22879e-05 > 1 > 2_S_8_4_1_3 > 8_S_9_2_7 > 2_S_8_4_1_3 > 8_S_9_2_7 > ZINC00883846-283 $$$$ ZINC00887518 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.0232 -10.1037 0.9354 C 0 0 0 0 0 0 -4.2875 -8.9758 1.6610 C 0 0 0 0 0 0 -4.3333 -7.8150 0.8444 O 0 0 0 0 0 0 -3.7266 -6.6673 1.3059 C 0 0 0 0 0 0 -3.7875 -5.5349 0.4720 C 0 0 0 0 0 0 -3.1959 -4.3186 0.8615 C 0 0 0 0 0 0 -2.5308 -4.2096 2.0995 C 0 0 0 0 0 0 -2.4619 -5.3453 2.9408 C 0 0 0 0 0 0 -3.0550 -6.5611 2.5483 C 0 0 0 0 0 0 -1.9592 -2.9468 2.4088 N 0 0 0 0 0 0 -1.3425 -2.5127 3.5196 C 0 0 0 0 0 0 -1.1740 -3.1738 4.5414 O 0 0 0 0 0 0 -0.8279 -1.0726 3.4753 C 0 0 0 0 0 0 0.0152 -0.7554 2.3028 N 0 0 2 0 0 0 1.4877 -0.7717 2.4503 C 0 0 0 0 0 0 2.0004 -2.1230 2.9921 C 0 0 0 0 0 0 3.5348 -2.1290 3.0830 C 0 0 0 0 0 0 4.0474 -0.9589 3.9398 C 0 0 0 0 0 0 3.5252 0.3898 3.4155 C 0 0 0 0 0 0 1.9906 0.3975 3.3247 C 0 0 0 0 0 0 -0.7221 -0.1416 0.8652 S 0 0 0 0 0 0 -2.1152 -0.6132 0.8694 O 0 0 0 0 0 0 0.1673 -0.4516 -0.2619 O 0 0 0 0 0 0 -0.7129 1.6296 1.1381 C 0 0 0 0 0 0 -1.7550 2.2286 1.8735 C 0 0 0 0 0 0 -1.7399 3.6211 2.0951 C 0 0 0 0 0 0 -0.6885 4.4057 1.5800 C 0 0 0 0 0 0 0.3483 3.8029 0.8400 C 0 0 0 0 0 0 0.3369 2.4110 0.6152 C 0 0 0 0 0 0 -0.6748 5.7404 1.7963 F 0 0 0 0 0 0 -4.5552 -10.3187 -0.0254 H 0 0 0 0 0 0 -5.0145 -11.0196 1.5262 H 0 0 0 0 0 0 -6.0627 -9.8336 0.7488 H 0 0 0 0 0 0 -3.2535 -9.2714 1.8453 H 0 0 0 0 0 0 -4.7666 -8.7844 2.6225 H 0 0 0 0 0 0 -4.2946 -5.6025 -0.4791 H 0 0 0 0 0 0 -3.2588 -3.4679 0.1978 H 0 0 0 0 0 0 -1.9572 -5.3161 3.8937 H 0 0 0 0 0 0 -2.9773 -7.3991 3.2230 H 0 0 0 0 0 0 -2.0310 -2.2406 1.6816 H 0 0 0 0 0 0 -0.2871 -0.8752 4.3996 H 0 0 0 0 0 0 -1.6905 -0.4068 3.4930 H 0 0 0 0 0 0 1.9236 -0.6465 1.4579 H 0 0 0 0 0 0 1.5914 -2.3276 3.9820 H 0 0 0 0 0 0 1.6672 -2.9362 2.3454 H 0 0 0 0 0 0 3.9606 -2.0655 2.0806 H 0 0 0 0 0 0 3.8768 -3.0759 3.5023 H 0 0 0 0 0 0 5.1381 -0.9570 3.9515 H 0 0 0 0 0 0 3.7301 -1.0978 4.9745 H 0 0 0 0 0 0 3.9513 0.5890 2.4312 H 0 0 0 0 0 0 3.8635 1.1972 4.0659 H 0 0 0 0 0 0 1.6579 1.3512 2.9167 H 0 0 0 0 0 0 1.5810 0.3349 4.3325 H 0 0 0 0 0 0 -2.5598 1.6194 2.2582 H 0 0 0 0 0 0 -2.5331 4.0927 2.6567 H 0 0 0 0 0 0 1.1485 4.4120 0.4456 H 0 0 0 0 0 0 1.1262 1.9381 0.0486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 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 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 52 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00887518 > -22.1441 > 7.86888e-05 > 1 > 14_R_21_15_13 > 14_R_21_15_13 > ZINC00887518-284 $$$$ ZINC00888906 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 -0.4366 -3.2795 -8.6736 C 0 0 0 0 0 0 -0.1223 -2.5020 -7.4120 C 0 0 0 0 0 0 -0.4334 -1.1273 -7.3328 C 0 0 0 0 0 0 -0.1440 -0.3998 -6.1613 C 0 0 0 0 0 0 0.4567 -1.0538 -5.0681 C 0 0 0 0 0 0 0.7669 -2.4228 -5.1417 C 0 0 0 0 0 0 0.4779 -3.1513 -6.3122 C 0 0 0 0 0 0 1.3890 -3.0264 -3.9640 C 0 0 0 0 0 0 1.6571 -2.3255 -2.8363 C 0 0 0 0 0 0 1.3201 -0.8856 -2.7718 C 0 0 0 0 0 0 1.4979 -0.1518 -1.8037 O 0 0 0 0 0 0 0.7596 -0.3552 -3.8768 N 0 0 0 0 0 0 0.5417 0.6262 -3.8284 H 0 0 0 0 0 0 2.3282 -3.0239 -1.6441 C 0 0 1 0 0 0 2.3331 -4.0801 -1.9121 H 0 0 0 0 0 0 3.7935 -2.6930 -1.4877 C 0 0 0 0 0 0 4.4335 -1.6625 -2.0306 N 0 0 0 0 0 0 5.7430 -1.8282 -1.6295 N 0 0 0 0 0 0 5.8810 -2.8971 -0.9029 N 0 0 0 0 0 0 4.6500 -3.4594 -0.7912 N 0 0 0 0 0 0 4.4542 -4.7082 -0.0587 C 0 0 0 0 0 0 5.0701 -4.7231 1.3450 C 0 0 0 0 0 0 5.1440 -6.2104 1.7050 C 0 0 0 0 0 0 5.2556 -6.9682 0.3710 C 0 0 0 0 0 0 5.0943 -5.9216 -0.7412 C 0 0 0 0 0 0 1.5425 -2.9923 -0.4022 N 0 0 0 0 0 0 1.9023 -2.1059 0.7129 C 0 0 0 0 0 0 0.6751 -2.0635 1.6446 C 0 0 0 0 0 0 -0.2540 -3.0213 0.9592 C 0 0 0 0 0 0 0.3135 -3.5017 -0.2152 C 0 0 0 0 0 0 -0.3927 -4.3989 -1.0390 C 0 0 0 0 0 0 -1.6866 -4.8026 -0.6408 C 0 0 0 0 0 0 -2.2567 -4.3125 0.5583 C 0 0 0 0 0 0 -1.5399 -3.4094 1.3734 C 0 0 0 0 0 0 -1.4380 -3.7064 -8.6132 H 0 0 0 0 0 0 -0.3908 -2.6338 -9.5512 H 0 0 0 0 0 0 0.2757 -4.0922 -8.8187 H 0 0 0 0 0 0 -0.8950 -0.6243 -8.1705 H 0 0 0 0 0 0 -0.3847 0.6521 -6.1114 H 0 0 0 0 0 0 0.7166 -4.2034 -6.3674 H 0 0 0 0 0 0 1.6405 -4.0736 -4.0280 H 0 0 0 0 0 0 3.3853 -4.8946 0.0445 H 0 0 0 0 0 0 6.0792 -4.3081 1.3305 H 0 0 0 0 0 0 4.4881 -4.1457 2.0639 H 0 0 0 0 0 0 4.2315 -6.5111 2.2220 H 0 0 0 0 0 0 5.9800 -6.4238 2.3726 H 0 0 0 0 0 0 4.4732 -7.7256 0.3048 H 0 0 0 0 0 0 6.2128 -7.4841 0.2818 H 0 0 0 0 0 0 4.5007 -6.2890 -1.5787 H 0 0 0 0 0 0 6.0791 -5.6572 -1.1308 H 0 0 0 0 0 0 2.7653 -2.5081 1.2436 H 0 0 0 0 0 0 2.1685 -1.1061 0.3689 H 0 0 0 0 0 0 0.2334 -1.0673 1.6831 H 0 0 0 0 0 0 0.9119 -2.3955 2.6555 H 0 0 0 0 0 0 0.0345 -4.7756 -1.9551 H 0 0 0 0 0 0 -2.2462 -5.4897 -1.2582 H 0 0 0 0 0 0 -3.2484 -4.6271 0.8501 H 0 0 0 0 0 0 -1.9694 -3.0231 2.2860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 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 16 1 0 0 0 14 26 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00888906 > 14_S_26_16_9_15 > 62.6685 > 4.10822e-05 > 1 > 14_S_26_16_9_15 > 14_S_26_16_9_15 > ZINC00888906-285 $$$$ ZINC00888906 3D Structure written by MMmdl. 58 63 0 0 1 0 999 V2000 0.5303 -3.6384 -8.7280 C 0 0 0 0 0 0 0.4499 -2.8549 -7.4343 C 0 0 0 0 0 0 -0.2130 -1.6124 -7.4007 C 0 0 0 0 0 0 -0.2848 -0.8873 -6.1964 C 0 0 0 0 0 0 0.2955 -1.3782 -5.0117 C 0 0 0 0 0 0 0.9551 -2.6326 -5.0573 C 0 0 0 0 0 0 1.0339 -3.3668 -6.2589 C 0 0 0 0 0 0 1.5359 -3.1325 -3.8778 C 0 0 0 0 0 0 1.4418 -2.3847 -2.6864 C 0 0 0 0 0 0 0.7716 -1.1399 -2.7486 C 0 0 0 0 0 0 0.6298 -0.3812 -1.6321 O 0 0 0 0 0 0 0.2095 -0.6641 -3.8741 N 0 0 0 0 0 0 0.8505 -0.9198 -0.8813 H 0 0 0 0 0 0 2.1234 -2.9254 -1.4239 C 0 0 1 0 0 0 2.0711 -4.0085 -1.5246 H 0 0 0 0 0 0 3.5869 -2.5639 -1.4065 C 0 0 0 0 0 0 4.0787 -1.3438 -1.5845 N 0 0 0 0 0 0 5.4404 -1.5105 -1.4357 N 0 0 0 0 0 0 5.7389 -2.7499 -1.1771 N 0 0 0 0 0 0 4.5717 -3.4432 -1.1620 N 0 0 0 0 0 0 4.5245 -4.8751 -0.8701 C 0 0 0 0 0 0 4.0365 -5.1828 0.5498 C 0 0 0 0 0 0 4.5285 -6.6064 0.8513 C 0 0 0 0 0 0 5.6052 -6.9279 -0.1983 C 0 0 0 0 0 0 5.8673 -5.6163 -0.9434 C 0 0 0 0 0 0 1.4161 -2.6560 -0.1624 N 0 0 0 0 0 0 2.0394 -1.9242 0.9509 C 0 0 0 0 0 0 0.9774 -1.8508 2.0665 C 0 0 0 0 0 0 -0.1514 -2.6283 1.4564 C 0 0 0 0 0 0 0.1767 -3.0546 0.1745 C 0 0 0 0 0 0 -0.7391 -3.8005 -0.5917 C 0 0 0 0 0 0 -1.9978 -4.1040 -0.0270 C 0 0 0 0 0 0 -2.3253 -3.6680 1.2788 C 0 0 0 0 0 0 -1.3977 -2.9206 2.0368 C 0 0 0 0 0 0 -0.3142 -4.3235 -8.8068 H 0 0 0 0 0 0 0.5117 -2.9709 -9.5902 H 0 0 0 0 0 0 1.4515 -4.2198 -8.7758 H 0 0 0 0 0 0 -0.6670 -1.2089 -8.2947 H 0 0 0 0 0 0 -0.7880 0.0666 -6.1643 H 0 0 0 0 0 0 1.5417 -4.3195 -6.2829 H 0 0 0 0 0 0 2.0550 -4.0783 -3.8920 H 0 0 0 0 0 0 3.8513 -5.3424 -1.5896 H 0 0 0 0 0 0 4.4942 -4.4865 1.2550 H 0 0 0 0 0 0 2.9548 -5.0875 0.6537 H 0 0 0 0 0 0 3.7101 -7.3247 0.7842 H 0 0 0 0 0 0 4.9289 -6.6683 1.8643 H 0 0 0 0 0 0 5.2273 -7.6788 -0.8939 H 0 0 0 0 0 0 6.5145 -7.3305 0.2504 H 0 0 0 0 0 0 6.2082 -5.7723 -1.9676 H 0 0 0 0 0 0 6.6479 -5.0652 -0.4159 H 0 0 0 0 0 0 2.9261 -2.4521 1.3046 H 0 0 0 0 0 0 2.3510 -0.9246 0.6412 H 0 0 0 0 0 0 0.6697 -0.8244 2.2698 H 0 0 0 0 0 0 1.3191 -2.3152 2.9919 H 0 0 0 0 0 0 -0.5013 -4.1299 -1.5918 H 0 0 0 0 0 0 -2.7185 -4.6691 -0.5997 H 0 0 0 0 0 0 -3.2935 -3.9041 1.6970 H 0 0 0 0 0 0 -1.6415 -2.5802 3.0325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 26 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC00888906 > 14_S_26_16_9_15 > 23.2317 > 9.53511e-05 > 1 > 14_S_26_16_9_15 > 14_S_26_16_9_15 > ZINC00888906-286 $$$$ ZINC00888995 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 1.9845 3.3340 5.0591 C 0 0 0 0 0 0 2.5761 1.9492 4.8948 C 0 0 0 0 0 0 3.5027 1.4583 5.8400 C 0 0 0 0 0 0 4.0566 0.1713 5.6901 C 0 0 0 0 0 0 3.6807 -0.6233 4.5894 C 0 0 0 0 0 0 2.7580 -0.1374 3.6448 C 0 0 0 0 0 0 2.2048 1.1489 3.7934 C 0 0 0 0 0 0 2.4163 -1.0227 2.5320 C 0 0 0 0 0 0 2.9539 -2.2590 2.3993 C 0 0 0 0 0 0 3.9393 -2.7449 3.3803 C 0 0 0 0 0 0 4.5142 -3.8285 3.2985 O 0 0 0 0 0 0 4.2226 -1.9183 4.4061 N 0 0 0 0 0 0 4.8857 -2.2564 5.0838 H 0 0 0 0 0 0 2.6197 -3.1999 1.2397 C 0 0 1 0 0 0 3.5809 -3.5826 0.9015 H 0 0 0 0 0 0 1.8174 -4.3844 1.7190 C 0 0 0 0 0 0 0.6501 -4.3127 2.3523 N 0 0 0 0 0 0 0.2932 -5.6316 2.5417 N 0 0 0 0 0 0 1.1890 -6.4376 2.0521 N 0 0 0 0 0 0 2.1850 -5.6642 1.5454 N 0 0 0 0 0 0 3.3507 -6.2477 0.8840 C 0 0 0 0 0 0 3.1704 -6.2412 -0.6479 C 0 0 0 0 0 0 4.4091 -6.8068 -1.3630 C 0 0 0 0 0 0 4.7535 -8.2163 -0.8551 C 0 0 0 0 0 0 4.9325 -8.2312 0.6717 C 0 0 0 0 0 0 3.6875 -7.6729 1.3810 C 0 0 0 0 0 0 2.0681 -2.5284 0.0508 N 0 0 0 0 0 0 0.6414 -2.5789 -0.2891 C 0 0 0 0 0 0 0.4583 -1.6611 -1.5152 C 0 0 0 0 0 0 1.8565 -1.1577 -1.7244 C 0 0 0 0 0 0 2.7215 -1.7023 -0.7825 C 0 0 0 0 0 0 4.0879 -1.3635 -0.7791 C 0 0 0 0 0 0 4.5584 -0.4601 -1.7580 C 0 0 0 0 0 0 3.6733 0.0891 -2.7162 C 0 0 0 0 0 0 2.3043 -0.2574 -2.7066 C 0 0 0 0 0 0 0.9742 3.3766 4.6511 H 0 0 0 0 0 0 1.9325 3.6143 6.1116 H 0 0 0 0 0 0 2.5972 4.0695 4.5373 H 0 0 0 0 0 0 3.7923 2.0672 6.6845 H 0 0 0 0 0 0 4.7640 -0.1938 6.4201 H 0 0 0 0 0 0 1.4973 1.5185 3.0652 H 0 0 0 0 0 0 1.7000 -0.6580 1.8117 H 0 0 0 0 0 0 4.2067 -5.6222 1.1374 H 0 0 0 0 0 0 2.2914 -6.8303 -0.9142 H 0 0 0 0 0 0 2.9767 -5.2276 -1.0024 H 0 0 0 0 0 0 5.2591 -6.1420 -1.2029 H 0 0 0 0 0 0 4.2371 -6.8313 -2.4398 H 0 0 0 0 0 0 5.6620 -8.5756 -1.3402 H 0 0 0 0 0 0 3.9603 -8.9107 -1.1367 H 0 0 0 0 0 0 5.8074 -7.6400 0.9461 H 0 0 0 0 0 0 5.1292 -9.2481 1.0135 H 0 0 0 0 0 0 3.8497 -7.6613 2.4598 H 0 0 0 0 0 0 2.8463 -8.3445 1.2025 H 0 0 0 0 0 0 0.3358 -3.6007 -0.5197 H 0 0 0 0 0 0 0.0393 -2.2308 0.5517 H 0 0 0 0 0 0 -0.2262 -0.8376 -1.3111 H 0 0 0 0 0 0 0.1115 -2.2126 -2.3894 H 0 0 0 0 0 0 4.7674 -1.7762 -0.0490 H 0 0 0 0 0 0 5.6030 -0.1859 -1.7738 H 0 0 0 0 0 0 4.0467 0.7792 -3.4592 H 0 0 0 0 0 0 1.6209 0.1584 -3.4323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 42 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 16 1 0 0 0 14 27 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 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00888995 > 14_S_27_16_9_15 > 41.1208 > 8.86461e-05 > 1 > 14_S_27_16_9_15 > 14_S_27_16_9_15 > ZINC00888995-287 $$$$ ZINC00888995 3D Structure written by MMmdl. 61 66 0 0 1 0 999 V2000 5.5768 0.8630 5.8643 C 0 0 0 0 0 0 4.4833 -0.0720 5.3909 C 0 0 0 0 0 0 3.5881 -0.6393 6.3189 C 0 0 0 0 0 0 2.5702 -1.5039 5.8741 C 0 0 0 0 0 0 2.4228 -1.8177 4.5101 C 0 0 0 0 0 0 3.3296 -1.2409 3.5869 C 0 0 0 0 0 0 4.3520 -0.3720 4.0208 C 0 0 0 0 0 0 3.1915 -1.5534 2.2234 C 0 0 0 0 0 0 2.1713 -2.4348 1.8132 C 0 0 0 0 0 0 1.3009 -2.9502 2.8091 C 0 0 0 0 0 0 0.2568 -3.7734 2.5107 O 0 0 0 0 0 0 1.4400 -2.6470 4.1116 N 0 0 0 0 0 0 0.2042 -4.0770 1.6107 H 0 0 0 0 0 0 2.0788 -2.7849 0.3268 C 0 0 1 0 0 0 3.0638 -2.5741 -0.0882 H 0 0 0 0 0 0 1.8608 -4.2597 0.1040 C 0 0 0 0 0 0 0.6926 -4.8240 -0.1825 N 0 0 0 0 0 0 0.9781 -6.1731 -0.2241 N 0 0 0 0 0 0 2.2301 -6.3994 0.0473 N 0 0 0 0 0 0 2.8148 -5.1922 0.2550 N 0 0 0 0 0 0 4.2115 -5.0900 0.6678 C 0 0 0 0 0 0 5.1468 -5.9668 -0.1932 C 0 0 0 0 0 0 6.6112 -5.8233 0.2550 C 0 0 0 0 0 0 6.7698 -6.1528 1.7487 C 0 0 0 0 0 0 5.8337 -5.2947 2.6157 C 0 0 0 0 0 0 4.3710 -5.4346 2.1627 C 0 0 0 0 0 0 1.2018 -1.9001 -0.4444 N 0 0 0 0 0 0 0.0948 -1.1657 0.1799 C 0 0 0 0 0 0 -0.7217 -0.5457 -0.9717 C 0 0 0 0 0 0 -0.0117 -1.0993 -2.1706 C 0 0 0 0 0 0 1.0776 -1.8720 -1.7840 C 0 0 0 0 0 0 1.8851 -2.5051 -2.7494 C 0 0 0 0 0 0 1.5628 -2.3346 -4.1142 C 0 0 0 0 0 0 0.4539 -1.5445 -4.4993 C 0 0 0 0 0 0 -0.3490 -0.9161 -3.5228 C 0 0 0 0 0 0 5.2222 1.8940 5.8513 H 0 0 0 0 0 0 5.8854 0.6195 6.8815 H 0 0 0 0 0 0 6.4557 0.7934 5.2227 H 0 0 0 0 0 0 3.6753 -0.4142 7.3725 H 0 0 0 0 0 0 1.8806 -1.9406 6.5799 H 0 0 0 0 0 0 5.0341 0.0656 3.3068 H 0 0 0 0 0 0 3.8642 -1.1221 1.4975 H 0 0 0 0 0 0 4.5242 -4.0561 0.5301 H 0 0 0 0 0 0 4.8530 -7.0154 -0.1198 H 0 0 0 0 0 0 5.0520 -5.6957 -1.2454 H 0 0 0 0 0 0 6.9581 -4.8068 0.0643 H 0 0 0 0 0 0 7.2470 -6.4812 -0.3390 H 0 0 0 0 0 0 7.8054 -6.0016 2.0563 H 0 0 0 0 0 0 6.5532 -7.2095 1.9143 H 0 0 0 0 0 0 6.1371 -4.2482 2.5615 H 0 0 0 0 0 0 5.9262 -5.5862 3.6628 H 0 0 0 0 0 0 3.7365 -4.7893 2.7716 H 0 0 0 0 0 0 4.0283 -6.4548 2.3447 H 0 0 0 0 0 0 -0.5284 -1.8496 0.7573 H 0 0 0 0 0 0 0.4687 -0.3966 0.8571 H 0 0 0 0 0 0 -0.6713 0.5433 -0.9673 H 0 0 0 0 0 0 -1.7652 -0.8610 -0.9516 H 0 0 0 0 0 0 2.7298 -3.1143 -2.4681 H 0 0 0 0 0 0 2.1656 -2.8156 -4.8704 H 0 0 0 0 0 0 0.2164 -1.4254 -5.5468 H 0 0 0 0 0 0 -1.2012 -0.3164 -3.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 27 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 20 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00888995 > 14_S_27_16_9_15 > 8.8193 > 0.00012366 > 1 > 14_S_27_16_9_15 > 14_S_27_16_9_15 > ZINC00888995-288 $$$$ ZINC00889204 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 -6.0564 -4.1851 3.1441 C 0 0 0 0 0 0 -5.5445 -3.0390 2.2960 C 0 0 0 0 0 0 -6.4517 -2.1141 1.7351 C 0 0 0 0 0 0 -5.9806 -1.0458 0.9462 C 0 0 0 0 0 0 -4.5972 -0.9052 0.7220 C 0 0 0 0 0 0 -3.6904 -1.8226 1.2802 C 0 0 0 0 0 0 -4.1596 -2.8909 2.0689 C 0 0 0 0 0 0 -2.2721 -1.6059 1.0004 C 0 0 0 0 0 0 -1.8224 -0.5737 0.2478 C 0 0 0 0 0 0 -2.7881 0.3865 -0.3315 C 0 0 0 0 0 0 -2.5059 1.3653 -1.0169 O 0 0 0 0 0 0 -4.0889 0.1550 -0.0636 N 0 0 0 0 0 0 -4.7399 0.8076 -0.4672 H 0 0 0 0 0 0 -0.3170 -0.4293 -0.0091 C 0 0 1 0 0 0 0.1393 -1.0900 0.7237 H 0 0 0 0 0 0 0.1137 -0.9811 -1.3443 C 0 0 0 0 0 0 -0.5474 -0.8873 -2.4934 N 0 0 0 0 0 0 0.2614 -1.5427 -3.4015 N 0 0 0 0 0 0 1.3385 -1.9977 -2.8317 N 0 0 0 0 0 0 1.2631 -1.6471 -1.5242 N 0 0 0 0 0 0 2.3202 -2.0120 -0.6009 C 0 0 0 0 0 0 2.0526 -3.3774 0.0508 C 0 0 1 0 0 0 1.9675 -4.1468 -0.7199 H 0 0 0 0 0 0 3.0964 -3.7955 1.0854 C 0 0 0 0 0 0 2.3271 -4.7092 2.0316 C 0 0 0 0 0 0 0.8641 -4.5414 1.6154 C 0 0 0 0 0 0 0.8568 -3.3679 0.8169 O 0 0 0 0 0 0 0.2635 0.8734 0.3408 N 0 0 0 0 0 0 0.6547 1.8403 -0.6921 C 0 0 0 0 0 0 0.8661 3.1837 0.0349 C 0 0 0 0 0 0 0.6135 2.7956 1.4625 C 0 0 0 0 0 0 0.2616 1.4540 1.5513 C 0 0 0 0 0 0 -0.0467 0.8721 2.7957 C 0 0 0 0 0 0 0.0158 1.6828 3.9510 C 0 0 0 0 0 0 0.3782 3.0476 3.8542 C 0 0 0 0 0 0 0.6807 3.6198 2.5991 C 0 0 0 0 0 0 -6.1028 -3.8868 4.1917 H 0 0 0 0 0 0 -7.0554 -4.4878 2.8284 H 0 0 0 0 0 0 -5.4020 -5.0534 3.0620 H 0 0 0 0 0 0 -7.5133 -2.2202 1.9067 H 0 0 0 0 0 0 -6.6830 -0.3444 0.5202 H 0 0 0 0 0 0 -3.4599 -3.5943 2.4962 H 0 0 0 0 0 0 -1.5754 -2.3194 1.4143 H 0 0 0 0 0 0 3.2647 -2.0317 -1.1456 H 0 0 0 0 0 0 2.4108 -1.2295 0.1530 H 0 0 0 0 0 0 3.9582 -4.2847 0.6300 H 0 0 0 0 0 0 3.4573 -2.9249 1.6349 H 0 0 0 0 0 0 2.4796 -4.4022 3.0669 H 0 0 0 0 0 0 2.6405 -5.7500 1.9415 H 0 0 0 0 0 0 0.1906 -4.4473 2.4678 H 0 0 0 0 0 0 0.5341 -5.3890 1.0124 H 0 0 0 0 0 0 1.5773 1.5149 -1.1739 H 0 0 0 0 0 0 -0.1074 1.9294 -1.4673 H 0 0 0 0 0 0 1.8766 3.5701 -0.0973 H 0 0 0 0 0 0 0.1442 3.9339 -0.2891 H 0 0 0 0 0 0 -0.3253 -0.1676 2.8743 H 0 0 0 0 0 0 -0.2177 1.2572 4.9156 H 0 0 0 0 0 0 0.4191 3.6575 4.7452 H 0 0 0 0 0 0 0.9499 4.6622 2.5134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 43 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 16 1 0 0 0 14 28 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 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00889204 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > 43.4762 > 7.11626e-05 > 1 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > ZINC00889204-289 $$$$ ZINC00889204 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 -5.6509 -3.9621 3.5819 C 0 0 0 0 0 0 -5.2007 -2.9465 2.5525 C 0 0 0 0 0 0 -6.1540 -2.2285 1.8041 C 0 0 0 0 0 0 -5.7312 -1.2838 0.8499 C 0 0 0 0 0 0 -4.3642 -1.0340 0.6239 C 0 0 0 0 0 0 -3.4161 -1.7605 1.3859 C 0 0 0 0 0 0 -3.8276 -2.7102 2.3436 C 0 0 0 0 0 0 -2.0493 -1.5129 1.1703 C 0 0 0 0 0 0 -1.6555 -0.5526 0.2162 C 0 0 0 0 0 0 -2.6802 0.1050 -0.5091 C 0 0 0 0 0 0 -2.3905 1.0049 -1.4854 O 0 0 0 0 0 0 -3.9888 -0.1304 -0.3001 N 0 0 0 0 0 0 -1.6506 0.7043 -2.0010 H 0 0 0 0 0 0 -0.1562 -0.2869 0.0219 C 0 0 1 0 0 0 0.3398 -0.9194 0.7550 H 0 0 0 0 0 0 0.3493 -0.7515 -1.3233 C 0 0 0 0 0 0 -0.1699 -0.4229 -2.5036 N 0 0 0 0 0 0 0.6455 -1.0576 -3.4182 N 0 0 0 0 0 0 1.5982 -1.7142 -2.8245 N 0 0 0 0 0 0 1.4313 -1.5269 -1.4917 N 0 0 0 0 0 0 2.3542 -2.1278 -0.5470 C 0 0 0 0 0 0 1.8413 -3.4845 -0.0432 C 0 0 1 0 0 0 1.6636 -4.1535 -0.8884 H 0 0 0 0 0 0 2.7540 -4.1680 0.9736 C 0 0 0 0 0 0 1.8018 -5.0292 1.7943 C 0 0 0 0 0 0 0.4074 -4.5725 1.3592 C 0 0 0 0 0 0 0.6343 -3.3412 0.6889 O 0 0 0 0 0 0 0.2761 1.0621 0.4066 N 0 0 0 0 0 0 0.6908 2.0621 -0.5868 C 0 0 0 0 0 0 0.8381 3.3968 0.1700 C 0 0 0 0 0 0 0.4716 2.9898 1.5651 C 0 0 0 0 0 0 0.1547 1.6367 1.6169 C 0 0 0 0 0 0 -0.2241 1.0393 2.8348 C 0 0 0 0 0 0 -0.2795 1.8439 3.9946 C 0 0 0 0 0 0 0.0422 3.2202 3.9319 C 0 0 0 0 0 0 0.4238 3.8086 2.7067 C 0 0 0 0 0 0 -5.7673 -3.4850 4.5553 H 0 0 0 0 0 0 -6.6069 -4.4049 3.3005 H 0 0 0 0 0 0 -4.9241 -4.7692 3.6785 H 0 0 0 0 0 0 -7.2106 -2.3971 1.9563 H 0 0 0 0 0 0 -6.4555 -0.7318 0.2716 H 0 0 0 0 0 0 -3.0932 -3.2551 2.9177 H 0 0 0 0 0 0 -1.3092 -2.0512 1.7413 H 0 0 0 0 0 0 3.3204 -2.2518 -1.0378 H 0 0 0 0 0 0 2.5125 -1.4351 0.2798 H 0 0 0 0 0 0 3.5457 -4.7471 0.4969 H 0 0 0 0 0 0 3.2247 -3.4272 1.6215 H 0 0 0 0 0 0 1.9571 -4.8619 2.8608 H 0 0 0 0 0 0 1.9405 -6.0933 1.5992 H 0 0 0 0 0 0 -0.2779 -4.4502 2.1985 H 0 0 0 0 0 0 -0.0336 -5.2865 0.6615 H 0 0 0 0 0 0 1.6354 1.7726 -1.0490 H 0 0 0 0 0 0 -0.0530 2.1581 -1.3779 H 0 0 0 0 0 0 1.8575 3.7812 0.1315 H 0 0 0 0 0 0 0.1494 4.1550 -0.2038 H 0 0 0 0 0 0 -0.4705 -0.0084 2.8941 H 0 0 0 0 0 0 -0.5734 1.4047 4.9365 H 0 0 0 0 0 0 -0.0076 3.8257 4.8256 H 0 0 0 0 0 0 0.6674 4.8592 2.6473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 9 2 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 28 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 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 56 1 0 0 0 34 35 2 0 0 0 34 57 1 0 0 0 35 36 1 0 0 0 35 58 1 0 0 0 36 59 1 0 0 0 M END > ZINC00889204 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > 3.20044 > 8.14891e-05 > 1 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > 14_S_28_16_9_15 > 22_R_27_21_24_23 > ZINC00889204-290 $$$$ ZINC00891752 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.5086 15.1472 8.2733 C 0 0 0 0 0 0 2.7180 13.8938 7.6392 O 0 0 0 0 0 0 1.6251 13.2410 7.1124 C 0 0 0 0 0 0 0.2945 13.7295 7.1801 C 0 0 0 0 0 0 -0.7671 12.9953 6.6139 C 0 0 0 0 0 0 -0.5083 11.7683 5.9763 C 0 0 0 0 0 0 -1.5581 10.9534 5.3660 C 0 0 0 0 0 0 -1.2934 9.7792 4.7479 C 0 0 0 0 0 0 0.0878 9.2727 4.6787 C 0 0 0 0 0 0 0.4066 8.2114 4.1476 O 0 0 0 0 0 0 1.0358 10.0413 5.2503 N 0 0 0 0 0 0 1.9806 9.6980 5.1986 H 0 0 0 0 0 0 0.8072 11.2781 5.9027 C 0 0 0 0 0 0 1.8696 12.0099 6.4690 C 0 0 0 0 0 0 -2.3872 8.9332 4.1049 C 0 0 0 0 0 0 -3.6837 9.5824 3.7933 N 0 0 2 0 0 0 -4.9158 8.8262 4.1109 C 0 0 0 0 0 0 -5.1625 8.8011 5.6326 C 0 0 0 0 0 0 -6.4743 8.0707 5.9645 C 0 0 0 0 0 0 -6.4940 6.6523 5.3694 C 0 0 0 0 0 0 -6.2391 6.6779 3.8526 C 0 0 0 0 0 0 -4.9202 7.3947 3.5230 C 0 0 0 0 0 0 -3.7461 10.7487 2.5016 S 0 0 0 0 0 0 -5.0077 11.4911 2.6403 O 0 0 0 0 0 0 -2.4613 11.4613 2.4677 O 0 0 0 0 0 0 -3.8486 9.7234 1.0348 C 0 0 0 0 0 0 -2.6699 9.2004 0.4668 C 0 0 0 0 0 0 -2.7513 8.3844 -0.6802 C 0 0 0 0 0 0 -4.0061 8.1002 -1.2552 C 0 0 0 0 0 0 -5.1818 8.6323 -0.6888 C 0 0 0 0 0 0 -5.1051 9.4487 0.4583 C 0 0 0 0 0 0 -4.0828 7.3151 -2.3537 F 0 0 0 0 0 0 3.4640 15.5362 8.6252 H 0 0 0 0 0 0 1.8530 15.0510 9.1398 H 0 0 0 0 0 0 2.0898 15.8792 7.5814 H 0 0 0 0 0 0 0.0601 14.6672 7.6601 H 0 0 0 0 0 0 -1.7761 13.3777 6.6667 H 0 0 0 0 0 0 -2.5695 11.3290 5.4105 H 0 0 0 0 0 0 2.8819 11.6377 6.4150 H 0 0 0 0 0 0 -1.9989 8.4993 3.1831 H 0 0 0 0 0 0 -2.5329 8.0951 4.7840 H 0 0 0 0 0 0 -5.7584 9.3611 3.6698 H 0 0 0 0 0 0 -4.3390 8.3111 6.1519 H 0 0 0 0 0 0 -5.2039 9.8213 6.0171 H 0 0 0 0 0 0 -7.3177 8.6427 5.5751 H 0 0 0 0 0 0 -6.6093 8.0236 7.0457 H 0 0 0 0 0 0 -7.4528 6.1755 5.5776 H 0 0 0 0 0 0 -5.7348 6.0399 5.8584 H 0 0 0 0 0 0 -7.0660 7.1815 3.3499 H 0 0 0 0 0 0 -6.2163 5.6597 3.4622 H 0 0 0 0 0 0 -4.7830 7.4209 2.4428 H 0 0 0 0 0 0 -4.0990 6.7989 3.9199 H 0 0 0 0 0 0 -1.7132 9.4302 0.9139 H 0 0 0 0 0 0 -1.8541 7.9767 -1.1227 H 0 0 0 0 0 0 -6.1392 8.4131 -1.1382 H 0 0 0 0 0 0 -5.9994 9.8630 0.9007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00891752 > 7.81623 > 0.000104382 > 1 > 16_R_23_17_15 > 16_R_23_17_15 > ZINC00891752-291 $$$$ ZINC00891752 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.7413 13.0934 10.0592 C 0 0 0 0 0 0 1.4342 13.4723 8.7258 O 0 0 0 0 0 0 0.8233 12.5468 7.9090 C 0 0 0 0 0 0 0.4786 11.2336 8.3096 C 0 0 0 0 0 0 -0.1448 10.3568 7.4021 C 0 0 0 0 0 0 -0.4280 10.7870 6.0903 C 0 0 0 0 0 0 -1.0515 9.9203 5.1747 C 0 0 0 0 0 0 -1.3342 10.3826 3.8744 C 0 0 0 0 0 0 -0.9552 11.7035 3.5415 C 0 0 0 0 0 0 -1.1820 12.2027 2.2956 O 0 0 0 0 0 0 -0.3513 12.5264 4.4164 N 0 0 0 0 0 0 -1.7807 11.6955 1.7597 H 0 0 0 0 0 0 -0.0914 12.0975 5.6673 C 0 0 0 0 0 0 0.5320 12.9543 6.5941 C 0 0 0 0 0 0 -2.0069 9.4600 2.8682 C 0 0 0 0 0 0 -3.4028 9.8320 2.5474 N 0 0 2 0 0 0 -4.4817 9.5954 3.5382 C 0 0 0 0 0 0 -4.6252 10.7956 4.4939 C 0 0 0 0 0 0 -5.8052 10.5925 5.4581 C 0 0 0 0 0 0 -5.6801 9.2668 6.2285 C 0 0 0 0 0 0 -5.5346 8.0728 5.2691 C 0 0 0 0 0 0 -4.3438 8.2691 4.3171 C 0 0 0 0 0 0 -3.8237 10.1214 0.8934 S 0 0 0 0 0 0 -5.1539 10.7449 0.8669 O 0 0 0 0 0 0 -2.6648 10.7957 0.2902 O 0 0 0 0 0 0 -3.9518 8.4607 0.2341 C 0 0 0 0 0 0 -2.8603 7.8908 -0.4514 C 0 0 0 0 0 0 -2.9633 6.5770 -0.9534 C 0 0 0 0 0 0 -4.1522 5.8428 -0.7694 C 0 0 0 0 0 0 -5.2422 6.4189 -0.0868 C 0 0 0 0 0 0 -5.1440 7.7324 0.4164 C 0 0 0 0 0 0 -4.2468 4.5816 -1.2481 F 0 0 0 0 0 0 2.2171 13.9304 10.5699 H 0 0 0 0 0 0 2.4367 12.2534 10.0844 H 0 0 0 0 0 0 0.8403 12.8356 10.6174 H 0 0 0 0 0 0 0.6828 10.8765 9.3083 H 0 0 0 0 0 0 -0.4030 9.3578 7.7198 H 0 0 0 0 0 0 -1.3108 8.9162 5.4706 H 0 0 0 0 0 0 0.7905 13.9523 6.2773 H 0 0 0 0 0 0 -1.4009 9.4821 1.9616 H 0 0 0 0 0 0 -1.9547 8.4221 3.1941 H 0 0 0 0 0 0 -5.4216 9.5278 2.9892 H 0 0 0 0 0 0 -3.7138 10.9408 5.0722 H 0 0 0 0 0 0 -4.7730 11.7122 3.9205 H 0 0 0 0 0 0 -6.7402 10.6041 4.8962 H 0 0 0 0 0 0 -5.8584 11.4276 6.1576 H 0 0 0 0 0 0 -6.5523 9.1264 6.8685 H 0 0 0 0 0 0 -4.8161 9.3118 6.8933 H 0 0 0 0 0 0 -6.4521 7.9535 4.6911 H 0 0 0 0 0 0 -5.4082 7.1516 5.8390 H 0 0 0 0 0 0 -4.2834 7.4279 3.6256 H 0 0 0 0 0 0 -3.4326 8.2596 4.9118 H 0 0 0 0 0 0 -1.9545 8.4630 -0.5917 H 0 0 0 0 0 0 -2.1346 6.1291 -1.4822 H 0 0 0 0 0 0 -6.1515 5.8510 0.0455 H 0 0 0 0 0 0 -5.9741 8.1876 0.9372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 38 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00891752 > -28.4692 > 8.15192e-05 > 1 > 16_R_23_17_15 > 16_R_23_17_15 > ZINC00891752-292 $$$$ ZINC00892065 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -3.7286 10.0722 3.4209 C 0 0 0 0 0 0 -3.2884 8.6844 2.9857 C 0 0 0 0 0 0 -1.9404 8.3044 3.1609 C 0 0 0 0 0 0 -1.5052 7.0239 2.7727 C 0 0 0 0 0 0 -2.4151 6.1200 2.1929 C 0 0 0 0 0 0 -3.7605 6.4935 2.0112 C 0 0 0 0 0 0 -4.2129 7.7700 2.4218 C 0 0 0 0 0 0 -5.5607 8.1885 2.2550 N 0 0 0 0 0 0 -6.6829 7.4535 2.1864 C 0 0 0 0 0 0 -6.7199 6.2257 2.2476 O 0 0 0 0 0 0 -7.9860 8.2422 2.0385 C 0 0 0 0 0 0 -7.7145 9.6410 2.1388 O 0 0 0 0 0 0 -8.7715 10.5171 2.0296 C 0 0 0 0 0 0 -10.1179 10.1230 1.8254 C 0 0 0 0 0 0 -11.1362 11.0915 1.7255 C 0 0 0 0 0 0 -10.8241 12.4599 1.8277 C 0 0 0 0 0 0 -9.4904 12.8596 2.0303 C 0 0 0 0 0 0 -8.4729 11.8911 2.1301 C 0 0 0 0 0 0 -1.9832 4.8328 1.7990 N 0 0 0 0 0 0 -1.0905 4.5646 0.7690 C 0 0 0 0 0 0 -0.9232 3.2010 0.7067 C 0 0 0 0 0 0 -1.7544 2.6159 1.7164 C 0 0 0 0 0 0 -2.3777 3.6399 2.3934 C 0 0 0 0 0 0 -3.3034 3.6441 3.5803 C 0 0 0 0 0 0 -1.8992 1.1864 2.0972 C 0 0 0 0 0 0 -0.9608 0.3952 2.0480 O 0 0 0 0 0 0 -3.2824 0.6824 2.4894 C 0 0 0 0 0 0 0.0096 2.5679 -0.2694 C 0 0 0 0 0 0 1.0215 3.1315 -0.6852 O 0 0 0 0 0 0 -0.3565 1.2000 -0.8285 C 0 0 0 0 0 0 -0.4962 5.6710 -0.0591 C 0 0 0 0 0 0 -4.0827 10.6466 2.5645 H 0 0 0 0 0 0 -4.5334 10.0054 4.1539 H 0 0 0 0 0 0 -2.9079 10.6254 3.8782 H 0 0 0 0 0 0 -1.2301 8.9909 3.5984 H 0 0 0 0 0 0 -0.4744 6.7316 2.9134 H 0 0 0 0 0 0 -4.4296 5.7813 1.5519 H 0 0 0 0 0 0 -5.7364 9.1827 2.2684 H 0 0 0 0 0 0 -8.4276 8.0022 1.0702 H 0 0 0 0 0 0 -8.6744 7.9256 2.8235 H 0 0 0 0 0 0 -10.3999 9.0845 1.7417 H 0 0 0 0 0 0 -12.1599 10.7829 1.5699 H 0 0 0 0 0 0 -11.6065 13.2016 1.7506 H 0 0 0 0 0 0 -9.2466 13.9092 2.1090 H 0 0 0 0 0 0 -7.4518 12.2067 2.2854 H 0 0 0 0 0 0 -3.1992 4.5516 4.1754 H 0 0 0 0 0 0 -4.3439 3.5743 3.2617 H 0 0 0 0 0 0 -3.0936 2.8154 4.2549 H 0 0 0 0 0 0 -3.4423 -0.3137 2.0783 H 0 0 0 0 0 0 -4.0584 1.3418 2.1019 H 0 0 0 0 0 0 -3.3699 0.6246 3.5733 H 0 0 0 0 0 0 -1.4324 1.0380 -0.7830 H 0 0 0 0 0 0 -0.0401 1.1273 -1.8683 H 0 0 0 0 0 0 0.1460 0.4177 -0.2608 H 0 0 0 0 0 0 0.4636 5.9844 0.3515 H 0 0 0 0 0 0 -0.3289 5.3504 -1.0872 H 0 0 0 0 0 0 -1.1467 6.5438 -0.1088 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 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 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00892065 > 15.8547 > 5.84152e-05 > 1 > ZINC00892065-293 $$$$ ZINC00892883 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 -0.8423 -2.7455 -9.7041 C 0 0 0 0 0 0 -0.2701 -3.3513 -8.5541 O 0 0 0 0 0 0 -0.0341 -2.5607 -7.4512 C 0 0 0 0 0 0 -0.3430 -1.1776 -7.3794 C 0 0 0 0 0 0 -0.0683 -0.4427 -6.2086 C 0 0 0 0 0 0 0.5170 -1.0873 -5.1028 C 0 0 0 0 0 0 0.8282 -2.4553 -5.1639 C 0 0 0 0 0 0 0.5527 -3.1891 -6.3335 C 0 0 0 0 0 0 1.4364 -3.0518 -3.9751 C 0 0 0 0 0 0 1.6890 -2.3442 -2.8480 C 0 0 0 0 0 0 1.3477 -0.9048 -2.7956 C 0 0 0 0 0 0 1.5080 -0.1657 -1.8286 O 0 0 0 0 0 0 0.8031 -0.3811 -3.9119 N 0 0 0 0 0 0 0.5836 0.6003 -3.8704 H 0 0 0 0 0 0 2.3480 -3.0342 -1.6441 C 0 0 1 0 0 0 2.3642 -4.0913 -1.9081 H 0 0 0 0 0 0 3.8085 -2.6921 -1.4677 C 0 0 0 0 0 0 4.4488 -1.6591 -2.0055 N 0 0 0 0 0 0 5.7534 -1.8135 -1.5845 N 0 0 0 0 0 0 5.8885 -2.8785 -0.8516 N 0 0 0 0 0 0 4.6602 -3.4495 -0.7558 N 0 0 0 0 0 0 4.4628 -4.6969 -0.0214 C 0 0 0 0 0 0 5.0584 -4.7022 1.3911 C 0 0 0 0 0 0 5.1377 -6.1875 1.7578 C 0 0 0 0 0 0 5.2743 -6.9494 0.4285 C 0 0 0 0 0 0 5.1214 -5.9082 -0.6899 C 0 0 0 0 0 0 1.5438 -3.0029 -0.4141 N 0 0 0 0 0 0 1.8808 -2.1096 0.7026 C 0 0 0 0 0 0 0.6396 -2.0725 1.6160 C 0 0 0 0 0 0 -0.2718 -3.0406 0.9214 C 0 0 0 0 0 0 0.3166 -3.5216 -0.2425 C 0 0 0 0 0 0 -0.3701 -4.4287 -1.0720 C 0 0 0 0 0 0 -1.6663 -4.8413 -0.6906 C 0 0 0 0 0 0 -2.2578 -4.3502 0.4976 C 0 0 0 0 0 0 -1.5603 -3.4374 1.3187 C 0 0 0 0 0 0 -0.2031 -1.9540 -10.0978 H 0 0 0 0 0 0 -0.9566 -3.4957 -10.4865 H 0 0 0 0 0 0 -1.8319 -2.3395 -9.4902 H 0 0 0 0 0 0 -0.7920 -0.6557 -8.2102 H 0 0 0 0 0 0 -0.3092 0.6095 -6.1693 H 0 0 0 0 0 0 0.7912 -4.2412 -6.3838 H 0 0 0 0 0 0 1.6912 -4.0989 -4.0305 H 0 0 0 0 0 0 3.3939 -4.8907 0.0670 H 0 0 0 0 0 0 6.0647 -4.2800 1.3896 H 0 0 0 0 0 0 4.4620 -4.1263 2.0993 H 0 0 0 0 0 0 4.2198 -6.4930 2.2625 H 0 0 0 0 0 0 5.9652 -6.3925 2.4384 H 0 0 0 0 0 0 4.4987 -7.7129 0.3538 H 0 0 0 0 0 0 6.2365 -7.4584 0.3551 H 0 0 0 0 0 0 4.5426 -6.2831 -1.5345 H 0 0 0 0 0 0 6.1097 -5.6381 -1.0665 H 0 0 0 0 0 0 2.7386 -2.5039 1.2476 H 0 0 0 0 0 0 2.1452 -1.1093 0.3588 H 0 0 0 0 0 0 0.1898 -1.0796 1.6433 H 0 0 0 0 0 0 0.8640 -2.3981 2.6317 H 0 0 0 0 0 0 0.0734 -4.8068 -1.9797 H 0 0 0 0 0 0 -2.2111 -5.5362 -1.3125 H 0 0 0 0 0 0 -3.2510 -4.6719 0.7767 H 0 0 0 0 0 0 -2.0061 -3.0507 2.2234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 13 1 0 0 0 6 7 2 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 42 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 17 1 0 0 0 15 27 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00892883 > 15_S_27_17_10_16 > 63.536 > 9.09382e-05 > 1 > 15_S_27_17_10_16 > 15_S_27_17_10_16 > ZINC00892883-294 $$$$ ZINC00892883 3D Structure written by MMmdl. 59 64 0 0 1 0 999 V2000 0.0504 -3.1869 -9.7832 C 0 0 0 0 0 0 0.5971 -3.6697 -8.5644 O 0 0 0 0 0 0 0.4742 -2.8843 -7.4414 C 0 0 0 0 0 0 -0.1852 -1.6317 -7.4087 C 0 0 0 0 0 0 -0.2589 -0.9013 -6.2069 C 0 0 0 0 0 0 0.3151 -1.3888 -5.0187 C 0 0 0 0 0 0 0.9715 -2.6433 -5.0573 C 0 0 0 0 0 0 1.0498 -3.3800 -6.2567 C 0 0 0 0 0 0 1.5491 -3.1409 -3.8754 C 0 0 0 0 0 0 1.4532 -2.3881 -2.6874 C 0 0 0 0 0 0 0.7842 -1.1430 -2.7555 C 0 0 0 0 0 0 0.6388 -0.3806 -1.6422 O 0 0 0 0 0 0 0.2264 -0.6706 -3.8850 N 0 0 0 0 0 0 0.8576 -0.9159 -0.8883 H 0 0 0 0 0 0 2.1323 -2.9234 -1.4212 C 0 0 1 0 0 0 2.0880 -4.0071 -1.5198 H 0 0 0 0 0 0 3.5930 -2.5511 -1.3980 C 0 0 0 0 0 0 4.0757 -1.3269 -1.5729 N 0 0 0 0 0 0 5.4382 -1.4831 -1.4193 N 0 0 0 0 0 0 5.7455 -2.7205 -1.1611 N 0 0 0 0 0 0 4.5838 -3.4230 -1.1513 N 0 0 0 0 0 0 4.5468 -4.8557 -0.8620 C 0 0 0 0 0 0 4.0556 -5.1695 0.5555 C 0 0 0 0 0 0 4.5572 -6.5899 0.8564 C 0 0 0 0 0 0 5.6409 -6.9010 -0.1891 C 0 0 0 0 0 0 5.8956 -5.5862 -0.9311 C 0 0 0 0 0 0 1.4170 -2.6553 -0.1641 N 0 0 0 0 0 0 2.0323 -1.9228 0.9534 C 0 0 0 0 0 0 0.9636 -1.8519 2.0627 C 0 0 0 0 0 0 -0.1588 -2.6341 1.4469 C 0 0 0 0 0 0 0.1776 -3.0593 0.1668 C 0 0 0 0 0 0 -0.7307 -3.8103 -0.6034 C 0 0 0 0 0 0 -1.9907 -4.1194 -0.0448 C 0 0 0 0 0 0 -2.3269 -3.6842 1.2590 C 0 0 0 0 0 0 -1.4066 -2.9320 2.0212 C 0 0 0 0 0 0 0.5132 -2.2456 -10.0830 H 0 0 0 0 0 0 0.2390 -3.9126 -10.5743 H 0 0 0 0 0 0 -1.0297 -3.0528 -9.7103 H 0 0 0 0 0 0 -0.6418 -1.2085 -8.2901 H 0 0 0 0 0 0 -0.7591 0.0542 -6.1804 H 0 0 0 0 0 0 1.5540 -4.3339 -6.2834 H 0 0 0 0 0 0 2.0668 -4.0878 -3.8852 H 0 0 0 0 0 0 3.8801 -5.3271 -1.5849 H 0 0 0 0 0 0 4.5054 -4.4711 1.2637 H 0 0 0 0 0 0 2.9728 -5.0825 0.6555 H 0 0 0 0 0 0 3.7446 -7.3143 0.7840 H 0 0 0 0 0 0 4.9535 -6.6510 1.8711 H 0 0 0 0 0 0 5.2722 -7.6538 -0.8875 H 0 0 0 0 0 0 6.5516 -7.2969 0.2629 H 0 0 0 0 0 0 6.2416 -5.7379 -1.9543 H 0 0 0 0 0 0 6.6698 -5.0297 -0.3998 H 0 0 0 0 0 0 2.9176 -2.4497 1.3119 H 0 0 0 0 0 0 2.3441 -0.9224 0.6465 H 0 0 0 0 0 0 0.6509 -0.8265 2.2630 H 0 0 0 0 0 0 1.3017 -2.3140 2.9907 H 0 0 0 0 0 0 -0.4861 -4.1399 -1.6018 H 0 0 0 0 0 0 -2.7057 -4.6889 -0.6205 H 0 0 0 0 0 0 -3.2959 -3.9250 1.6727 H 0 0 0 0 0 0 -1.6569 -2.5926 3.0157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 10 2 0 0 0 10 15 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 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 34 2 0 0 0 33 57 1 0 0 0 34 35 1 0 0 0 34 58 1 0 0 0 35 59 1 0 0 0 M END > ZINC00892883 > 15_S_27_17_10_16 > 20.824 > 6.198e-05 > 1 > 15_S_27_17_10_16 > 15_S_27_17_10_16 > ZINC00892883-295 $$$$ ZINC00897402 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.1821 3.5499 3.5370 C 0 0 0 0 0 0 -5.2240 2.3742 3.7435 C 0 0 0 0 0 0 -3.9292 2.8771 4.0193 O 0 0 0 0 0 0 -2.9134 2.0198 4.1954 C 0 0 0 0 0 0 -3.0002 0.7915 4.1623 O 0 0 0 0 0 0 -1.5787 2.7106 4.4631 C 0 0 0 0 0 0 -1.0788 3.5008 3.2653 C 0 0 0 0 0 0 -0.5336 2.8861 2.1096 C 0 0 0 0 0 0 -0.4081 1.4823 1.9620 C 0 0 0 0 0 0 0.1352 0.9407 0.7808 C 0 0 0 0 0 0 0.5562 1.7906 -0.2591 C 0 0 0 0 0 0 0.4416 3.1881 -0.1213 C 0 0 0 0 0 0 -0.0991 3.7442 1.0668 C 0 0 0 0 0 0 -0.2331 5.1428 1.2713 C 0 0 0 0 0 0 -0.7575 5.6486 2.4117 N 0 0 0 0 0 0 -1.1732 4.8444 3.3930 N 0 0 0 0 0 0 0.1854 6.0154 0.3303 N 0 0 0 0 0 0 0.2584 7.3562 0.2247 C 0 0 0 0 0 0 -0.7811 8.1965 0.6789 C 0 0 0 0 0 0 -0.6835 9.5938 0.5329 C 0 0 0 0 0 0 0.4420 10.1710 -0.0982 C 0 0 0 0 0 0 1.4872 9.3300 -0.5356 C 0 0 0 0 0 0 1.3919 7.9324 -0.3848 C 0 0 0 0 0 0 0.5782 11.6639 -0.2344 C 0 0 0 0 0 0 1.6134 12.1940 0.1697 O 0 0 0 0 0 0 -0.4442 12.3703 -0.7849 N 0 0 0 0 0 0 -0.4775 13.8421 -0.7150 C 0 0 0 0 0 0 -0.4574 14.4708 -2.1188 C 0 0 0 0 0 0 -1.5996 13.9243 -2.9828 C 0 0 0 0 0 0 -1.5639 12.3917 -3.0091 C 0 0 0 0 0 0 -1.5415 11.7960 -1.5886 C 0 0 0 0 0 0 -6.2308 4.1764 4.4278 H 0 0 0 0 0 0 -5.8588 4.1756 2.7046 H 0 0 0 0 0 0 -7.1900 3.1966 3.3195 H 0 0 0 0 0 0 -5.1971 1.7496 2.8493 H 0 0 0 0 0 0 -5.5633 1.7499 4.5714 H 0 0 0 0 0 0 -0.8332 1.9688 4.7463 H 0 0 0 0 0 0 -1.6982 3.3789 5.3159 H 0 0 0 0 0 0 -0.7302 0.8053 2.7393 H 0 0 0 0 0 0 0.2245 -0.1312 0.6687 H 0 0 0 0 0 0 0.9653 1.3658 -1.1656 H 0 0 0 0 0 0 0.7580 3.8160 -0.9374 H 0 0 0 0 0 0 0.7516 5.5406 -0.3481 H 0 0 0 0 0 0 -1.6570 7.7757 1.1517 H 0 0 0 0 0 0 -1.4787 10.2208 0.9089 H 0 0 0 0 0 0 2.3696 9.7624 -0.9860 H 0 0 0 0 0 0 2.2064 7.3132 -0.7303 H 0 0 0 0 0 0 -1.3881 14.1367 -0.1921 H 0 0 0 0 0 0 0.3422 14.2541 -0.1235 H 0 0 0 0 0 0 0.5008 14.2611 -2.5969 H 0 0 0 0 0 0 -0.5322 15.5562 -2.0430 H 0 0 0 0 0 0 -1.5304 14.3219 -3.9961 H 0 0 0 0 0 0 -2.5562 14.2618 -2.5814 H 0 0 0 0 0 0 -0.6786 12.0594 -3.5535 H 0 0 0 0 0 0 -2.4234 12.0087 -3.5607 H 0 0 0 0 0 0 -1.4816 10.7136 -1.6919 H 0 0 0 0 0 0 -2.4850 12.0006 -1.0812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00897402 > 43.0322 > 9.34454e-05 > 1 > ZINC00897402-296 $$$$ ZINC00899384 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -3.6212 3.2360 7.3962 C 0 0 0 0 0 0 -3.8616 2.1676 6.3354 C 0 0 0 0 0 0 -4.7084 1.3016 6.5500 O 0 0 0 0 0 0 -3.0498 2.2313 5.0858 C 0 0 0 0 0 0 -3.2382 1.2482 4.0893 C 0 0 0 0 0 0 -2.4875 1.2786 2.8982 C 0 0 0 0 0 0 -1.5286 2.2891 2.6794 C 0 0 0 0 0 0 -1.3437 3.2820 3.6707 C 0 0 0 0 0 0 -2.0949 3.2507 4.8622 C 0 0 0 0 0 0 -0.8219 2.2551 1.4467 N 0 0 0 0 0 0 0.2819 2.9177 1.0580 C 0 0 0 0 0 0 0.9009 3.7138 1.7591 O 0 0 0 0 0 0 0.7838 2.6357 -0.3588 C 0 0 0 0 0 0 -0.0981 1.2944 -1.2341 S 0 0 0 0 0 0 0.8166 1.2964 -2.7434 C 0 0 0 0 0 0 1.7617 2.1831 -3.0538 N 0 0 0 0 0 0 2.2084 1.8192 -4.3022 N 0 0 0 0 0 0 1.5072 0.7321 -4.6455 C 0 0 0 0 0 0 0.5995 0.3814 -3.7061 N 0 0 0 0 0 0 -0.3689 -0.7030 -3.7175 C 0 0 0 0 0 0 1.7108 0.0532 -5.9242 C 0 0 0 0 0 0 1.5742 0.8045 -7.1111 C 0 0 0 0 0 0 1.7549 0.1968 -8.3665 C 0 0 0 0 0 0 2.0776 -1.1695 -8.4388 C 0 0 0 0 0 0 2.2254 -1.9244 -7.2596 C 0 0 0 0 0 0 2.0487 -1.3228 -5.9867 C 0 0 0 0 0 0 2.1928 -2.0106 -4.7984 O 0 0 0 0 0 0 2.6398 -3.3578 -4.8435 C 0 0 0 0 0 0 -3.8395 4.2251 6.9948 H 0 0 0 0 0 0 -4.2689 3.0630 8.2554 H 0 0 0 0 0 0 -2.5861 3.2080 7.7351 H 0 0 0 0 0 0 -3.9647 0.4608 4.2370 H 0 0 0 0 0 0 -2.6549 0.5114 2.1563 H 0 0 0 0 0 0 -0.6343 4.0852 3.5403 H 0 0 0 0 0 0 -1.9203 4.0261 5.5930 H 0 0 0 0 0 0 -1.1623 1.6049 0.7531 H 0 0 0 0 0 0 1.8443 2.3876 -0.3005 H 0 0 0 0 0 0 0.7035 3.5573 -0.9363 H 0 0 0 0 0 0 -1.3216 -0.3583 -3.3153 H 0 0 0 0 0 0 -0.5343 -1.0582 -4.7344 H 0 0 0 0 0 0 0.0015 -1.5270 -3.1076 H 0 0 0 0 0 0 1.3322 1.8563 -7.0520 H 0 0 0 0 0 0 1.6493 0.7794 -9.2708 H 0 0 0 0 0 0 2.2188 -1.6394 -9.4016 H 0 0 0 0 0 0 2.4794 -2.9681 -7.3620 H 0 0 0 0 0 0 1.9211 -3.9992 -5.3551 H 0 0 0 0 0 0 3.6122 -3.4405 -5.3310 H 0 0 0 0 0 0 2.7494 -3.7335 -3.8263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 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 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 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 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00899384 > 11.179 > 0.000119923 > 1 > ZINC00899384-297 $$$$ ZINC00900833 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 2.0700 6.2090 0.6536 C 0 0 0 0 0 0 1.6123 7.5308 0.8228 C 0 0 0 0 0 0 2.4834 8.6098 0.5788 C 0 0 0 0 0 0 3.8167 8.3717 0.1966 C 0 0 0 0 0 0 4.2739 7.0504 0.0241 C 0 0 0 0 0 0 3.3969 5.9581 0.2395 C 0 0 0 0 0 0 3.7888 4.6011 0.0974 N 0 0 0 0 0 0 4.8253 4.0644 -0.5688 C 0 0 0 0 0 0 5.6613 4.7060 -1.2042 O 0 0 0 0 0 0 4.8846 2.5609 -0.4894 C 0 0 0 0 0 0 5.9472 1.8497 -1.1032 C 0 0 0 0 0 0 6.0347 0.4982 -1.0549 N 0 0 0 0 0 0 5.0506 -0.1449 -0.3872 C 0 0 0 0 0 0 3.9874 0.5538 0.2266 C 0 0 0 0 0 0 3.8957 1.9039 0.1804 N 0 0 0 0 0 0 1.9085 10.2983 0.7807 S 0 0 0 0 0 0 0.6029 10.2613 1.4556 O 0 0 0 0 0 0 3.0144 11.0838 1.3485 O 0 0 0 0 0 0 1.6749 10.8411 -0.8657 N 0 0 0 0 0 0 0.3686 10.7507 -1.5678 C 0 0 0 0 0 0 -0.6436 11.7811 -1.0285 C 0 0 0 0 0 0 -1.9573 11.7222 -1.8262 C 0 0 0 0 0 0 -2.5452 10.3000 -1.8329 C 0 0 0 0 0 0 -1.5281 9.2728 -2.3607 C 0 0 0 0 0 0 -0.2188 9.3263 -1.5571 C 0 0 0 0 0 0 2.8614 11.2223 -1.6662 C 0 0 0 0 0 0 2.7499 12.6682 -2.1913 C 0 0 0 0 0 0 4.0174 13.0667 -2.9656 C 0 0 0 0 0 0 4.3168 12.0746 -4.1029 C 0 0 0 0 0 0 4.4189 10.6322 -3.5771 C 0 0 0 0 0 0 3.1475 10.2273 -2.8143 C 0 0 0 0 0 0 1.3885 5.3916 0.8411 H 0 0 0 0 0 0 0.5982 7.7232 1.1409 H 0 0 0 0 0 0 4.4830 9.2068 0.0395 H 0 0 0 0 0 0 5.3042 6.9016 -0.2634 H 0 0 0 0 0 0 3.1929 3.8921 0.5036 H 0 0 0 0 0 0 6.7344 2.3632 -1.6369 H 0 0 0 0 0 0 5.1096 -1.2224 -0.3415 H 0 0 0 0 0 0 3.2084 0.0251 0.7562 H 0 0 0 0 0 0 0.5176 11.0115 -2.6139 H 0 0 0 0 0 0 -0.8630 11.6036 0.0231 H 0 0 0 0 0 0 -0.2215 12.7850 -1.0857 H 0 0 0 0 0 0 -1.7782 12.0501 -2.8509 H 0 0 0 0 0 0 -2.6787 12.4212 -1.4014 H 0 0 0 0 0 0 -3.4508 10.2745 -2.4402 H 0 0 0 0 0 0 -2.8467 10.0274 -0.8202 H 0 0 0 0 0 0 -1.3213 9.4678 -3.4138 H 0 0 0 0 0 0 -1.9533 8.2698 -2.3107 H 0 0 0 0 0 0 0.4997 8.6166 -1.9685 H 0 0 0 0 0 0 -0.4308 9.0098 -0.5374 H 0 0 0 0 0 0 3.7293 11.2038 -1.0065 H 0 0 0 0 0 0 1.8846 12.7835 -2.8433 H 0 0 0 0 0 0 2.5991 13.3532 -1.3555 H 0 0 0 0 0 0 4.8652 13.1042 -2.2800 H 0 0 0 0 0 0 3.9046 14.0738 -3.3683 H 0 0 0 0 0 0 5.2444 12.3538 -4.6043 H 0 0 0 0 0 0 3.5305 12.1347 -4.8569 H 0 0 0 0 0 0 5.2848 10.5418 -2.9196 H 0 0 0 0 0 0 4.5898 9.9445 -4.4061 H 0 0 0 0 0 0 3.2617 9.2165 -2.4235 H 0 0 0 0 0 0 2.3198 10.1870 -3.5212 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 16 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 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 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 26 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC00900833 > 43.3833 > 8.49383e-05 > 1 > ZINC00900833-298 $$$$ ZINC00900882 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1392 17.1342 -0.1359 C 0 0 0 0 0 0 -2.7624 16.6707 -1.5490 C 0 0 0 0 0 0 -1.4718 15.9790 -1.5732 N 0 0 0 0 0 0 -0.3576 16.8766 -1.8865 C 0 0 0 0 0 0 -0.0314 16.8860 -3.3855 C 0 0 0 0 0 0 -1.3213 14.6444 -1.3305 C 0 0 0 0 0 0 -2.4088 13.8550 -0.8782 C 0 0 0 0 0 0 -2.2568 12.4779 -0.6271 C 0 0 0 0 0 0 -1.0075 11.8644 -0.8256 C 0 0 0 0 0 0 -0.7838 10.4456 -0.5883 C 0 0 0 0 0 0 0.4160 9.8506 -0.8065 C 0 0 0 0 0 0 1.5647 10.6957 -1.2870 C 0 0 0 0 0 0 2.6847 10.2513 -1.5306 O 0 0 0 0 0 0 1.3130 12.0338 -1.4793 O 0 0 0 0 0 0 0.0857 12.6206 -1.2740 C 0 0 0 0 0 0 -0.0734 13.9982 -1.5221 C 0 0 0 0 0 0 0.5694 8.4219 -0.4934 C 0 0 0 0 0 0 1.6160 7.8958 -0.1218 O 0 0 0 0 0 0 -0.5576 7.7068 -0.7040 N 0 0 0 0 0 0 -0.8081 6.3257 -0.4785 C 0 0 0 0 0 0 -0.0618 5.5287 0.4212 C 0 0 0 0 0 0 -0.3871 4.1720 0.6087 C 0 0 0 0 0 0 -1.4708 3.5897 -0.0804 C 0 0 0 0 0 0 -2.2177 4.3872 -0.9791 C 0 0 0 0 0 0 -1.8917 5.7435 -1.1678 C 0 0 0 0 0 0 -1.7253 2.2098 0.1482 N 0 0 0 0 0 0 -2.8457 1.5040 -0.0823 C 0 0 0 0 0 0 -3.8900 1.9694 -0.5304 O 0 0 0 0 0 0 -2.7822 0.0246 0.2717 C 0 0 0 0 0 0 -4.1018 17.6455 -0.1411 H 0 0 0 0 0 0 -3.2120 16.2979 0.5589 H 0 0 0 0 0 0 -2.3986 17.8292 0.2601 H 0 0 0 0 0 0 -2.7296 17.5366 -2.2124 H 0 0 0 0 0 0 -3.5431 16.0332 -1.9650 H 0 0 0 0 0 0 -0.5994 17.8916 -1.5667 H 0 0 0 0 0 0 0.5238 16.6061 -1.3041 H 0 0 0 0 0 0 0.2470 15.8960 -3.7461 H 0 0 0 0 0 0 -0.8859 17.2235 -3.9721 H 0 0 0 0 0 0 0.7996 17.5596 -3.5951 H 0 0 0 0 0 0 -3.3812 14.2882 -0.7054 H 0 0 0 0 0 0 -3.1031 11.9037 -0.2801 H 0 0 0 0 0 0 -1.6260 9.9024 -0.1856 H 0 0 0 0 0 0 0.7903 14.5405 -1.8718 H 0 0 0 0 0 0 -1.3065 8.2156 -1.1427 H 0 0 0 0 0 0 0.7640 5.9374 0.9844 H 0 0 0 0 0 0 0.2043 3.5880 1.2984 H 0 0 0 0 0 0 -3.0426 3.9774 -1.5426 H 0 0 0 0 0 0 -2.4823 6.3257 -1.8597 H 0 0 0 0 0 0 -0.9762 1.6979 0.5851 H 0 0 0 0 0 0 -3.7233 -0.4656 0.0202 H 0 0 0 0 0 0 -1.9845 -0.4694 -0.2830 H 0 0 0 0 0 0 -2.6064 -0.1069 1.3392 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 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 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00900882 > 13.107 > 9.99008e-05 > 1 > ZINC00900882-299 $$$$ ZINC00902688 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.4914 -1.1717 3.2794 C 0 0 0 0 0 0 5.4979 -0.2273 3.9496 C 0 0 0 0 0 0 6.8158 -0.1470 3.1896 C 0 0 0 0 0 0 7.8985 -0.9365 3.6327 C 0 0 0 0 0 0 9.1363 -0.8918 2.9664 C 0 0 0 0 0 0 9.2977 -0.0585 1.8459 C 0 0 0 0 0 0 8.2238 0.7295 1.3923 C 0 0 0 0 0 0 6.9759 0.7000 2.0617 C 0 0 0 0 0 0 5.8495 1.4506 1.6261 N 0 0 0 0 0 0 5.7713 2.5216 0.8168 C 0 0 0 0 0 0 6.7417 3.0709 0.3006 O 0 0 0 0 0 0 4.3688 3.0893 0.5551 C 0 0 1 0 0 0 4.3747 4.1063 0.9509 H 0 0 0 0 0 0 4.0709 3.1589 -0.9472 C 0 0 0 0 0 0 2.7960 3.9650 -1.2330 C 0 0 0 0 0 0 2.8623 4.8840 -2.0458 O 0 0 0 0 0 0 1.6090 3.5679 -0.6282 N 0 0 0 0 0 0 1.6146 2.8184 0.4278 C 0 0 0 0 0 0 3.0233 2.2086 1.3987 S 0 0 0 0 0 0 0.4528 2.3471 1.0163 N 0 0 0 0 0 0 -0.8715 2.4006 0.7692 C 0 0 0 0 0 0 -1.4726 3.3569 -0.0805 C 0 0 0 0 0 0 -2.8648 3.3653 -0.2931 C 0 0 0 0 0 0 -3.6604 2.3976 0.3656 C 0 0 0 0 0 0 -3.0688 1.4490 1.2211 C 0 0 0 0 0 0 -1.6690 1.4450 1.4328 C 0 0 0 0 0 0 -1.0124 0.5578 2.2644 O 0 0 0 0 0 0 -1.7835 -0.4396 2.9189 C 0 0 0 0 0 0 -3.3629 4.3324 -1.1387 O 0 0 0 0 0 0 -4.7603 4.3537 -1.3884 C 0 0 0 0 0 0 4.2481 -0.8508 2.2666 H 0 0 0 0 0 0 4.8908 -2.1846 3.2173 H 0 0 0 0 0 0 3.5617 -1.2164 3.8469 H 0 0 0 0 0 0 5.6928 -0.5713 4.9662 H 0 0 0 0 0 0 5.0715 0.7703 4.0605 H 0 0 0 0 0 0 7.7849 -1.5838 4.4902 H 0 0 0 0 0 0 9.9609 -1.4983 3.3126 H 0 0 0 0 0 0 10.2448 -0.0248 1.3275 H 0 0 0 0 0 0 8.3818 1.3429 0.5182 H 0 0 0 0 0 0 4.9653 1.1594 2.0126 H 0 0 0 0 0 0 4.9002 3.6295 -1.4789 H 0 0 0 0 0 0 3.9647 2.1593 -1.3703 H 0 0 0 0 0 0 0.5644 1.6809 1.7691 H 0 0 0 0 0 0 -0.8749 4.1029 -0.5822 H 0 0 0 0 0 0 -4.7308 2.3645 0.2344 H 0 0 0 0 0 0 -3.7161 0.7353 1.7059 H 0 0 0 0 0 0 -1.1255 -1.0675 3.5196 H 0 0 0 0 0 0 -2.5198 0.0029 3.5913 H 0 0 0 0 0 0 -2.2908 -1.0865 2.2017 H 0 0 0 0 0 0 -5.0973 3.4239 -1.8486 H 0 0 0 0 0 0 -5.3261 4.5315 -0.4730 H 0 0 0 0 0 0 -4.9891 5.1648 -2.0796 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 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 29 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00902688 > 12_R_19_10_14_13 > -22.3523 > 0.000134372 > 1 > 12_R_19_10_14_13 > 12_R_19_10_14_13 > ZINC00902688-300 $$$$ ZINC00904358 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.5552 1.4510 -10.0165 C 0 0 0 0 0 0 5.1184 1.2670 -9.5115 C 0 0 0 0 0 0 5.0445 0.4506 -8.2123 C 0 0 0 0 0 0 3.6454 0.2793 -7.7230 C 0 0 0 0 0 0 2.8604 -0.7259 -8.1259 N 0 0 0 0 0 0 1.5930 -0.6632 -7.5639 N 0 0 0 0 0 0 1.4525 0.4009 -6.7655 C 0 0 0 0 0 0 2.8746 1.4215 -6.6284 S 0 0 0 0 0 0 0.2671 0.7155 -6.0628 N 0 0 0 0 0 0 -0.9123 0.0716 -6.0282 C 0 0 0 0 0 0 -1.1769 -0.9497 -6.6552 O 0 0 0 0 0 0 -1.9877 0.6852 -5.1276 C 0 0 0 0 0 0 -1.4449 1.7964 -4.4222 O 0 0 0 0 0 0 -2.1656 2.4028 -3.4707 C 0 0 0 0 0 0 -3.3185 2.0922 -3.1741 O 0 0 0 0 0 0 -1.4086 3.5252 -2.8547 C 0 0 0 0 0 0 -1.8740 4.8663 -2.9770 C 0 0 0 0 0 0 -3.0660 5.2115 -3.6709 C 0 0 0 0 0 0 -3.4784 6.5525 -3.7746 C 0 0 0 0 0 0 -2.7079 7.5693 -3.1893 C 0 0 0 0 0 0 -1.5285 7.2338 -2.5024 C 0 0 0 0 0 0 -1.0996 5.8982 -2.3849 C 0 0 0 0 0 0 0.0395 5.6541 -1.7161 N 0 0 0 0 0 0 0.4687 4.3917 -1.5804 C 0 0 0 0 0 0 -0.2007 3.2788 -2.1378 C 0 0 0 0 0 0 0.3301 1.8582 -1.8902 C 0 0 0 0 0 0 1.7555 1.7991 -1.3229 C 0 0 0 0 0 0 1.9655 2.8399 -0.2235 C 0 0 0 0 0 0 1.7502 4.2524 -0.7743 C 0 0 0 0 0 0 6.5710 2.0307 -10.9400 H 0 0 0 0 0 0 7.1692 1.9771 -9.2849 H 0 0 0 0 0 0 7.0276 0.4898 -10.2225 H 0 0 0 0 0 0 4.5252 0.7723 -10.2824 H 0 0 0 0 0 0 4.6626 2.2455 -9.3550 H 0 0 0 0 0 0 5.6287 0.9329 -7.4283 H 0 0 0 0 0 0 5.4808 -0.5377 -8.3639 H 0 0 0 0 0 0 0.3011 1.5444 -5.4902 H 0 0 0 0 0 0 -2.3407 -0.0812 -4.4346 H 0 0 0 0 0 0 -2.8344 0.9990 -5.7404 H 0 0 0 0 0 0 -3.6948 4.4637 -4.1304 H 0 0 0 0 0 0 -4.3906 6.8008 -4.3012 H 0 0 0 0 0 0 -3.0197 8.6015 -3.2635 H 0 0 0 0 0 0 -0.9305 8.0078 -2.0474 H 0 0 0 0 0 0 0.3191 1.2606 -2.7995 H 0 0 0 0 0 0 -0.3513 1.3724 -1.1897 H 0 0 0 0 0 0 1.9685 0.7961 -0.9505 H 0 0 0 0 0 0 2.4722 1.9857 -2.1242 H 0 0 0 0 0 0 1.2567 2.6551 0.5849 H 0 0 0 0 0 0 2.9629 2.7534 0.2079 H 0 0 0 0 0 0 2.5816 4.5269 -1.4240 H 0 0 0 0 0 0 1.7473 4.9710 0.0467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 25 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00904358 > -39.0085 > 6.59144e-05 > 1 > ZINC00904358-301 $$$$ ZINC00905353 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.9581 1.0994 0.5472 C 0 0 0 0 0 0 -3.5773 0.7636 0.0231 C 0 0 0 0 0 0 -3.1495 1.2725 -1.2195 C 0 0 0 0 0 0 -1.8665 0.9627 -1.7104 C 0 0 0 0 0 0 -0.9944 0.1419 -0.9573 C 0 0 0 0 0 0 -1.4326 -0.3725 0.2809 C 0 0 0 0 0 0 -2.7156 -0.0631 0.7711 C 0 0 0 0 0 0 0.2997 -0.2393 -1.3977 N 0 0 0 0 0 0 1.1233 0.3754 -2.2634 C 0 0 0 0 0 0 0.8432 1.3881 -2.9008 O 0 0 0 0 0 0 2.4915 -0.2733 -2.4431 C 0 0 0 0 0 0 3.2626 -0.7252 -0.8571 S 0 0 0 0 0 0 3.9767 -2.2432 -1.3751 C 0 0 0 0 0 0 4.8247 -2.3398 -2.3959 N 0 0 0 0 0 0 5.1345 -3.6755 -2.4802 N 0 0 0 0 0 0 4.4455 -4.2844 -1.5075 C 0 0 0 0 0 0 3.7041 -3.4174 -0.7761 N 0 0 0 0 0 0 2.8021 -3.6620 0.3406 C 0 0 0 0 0 0 1.4239 -4.1104 -0.1650 C 0 0 1 0 0 0 1.5174 -5.0453 -0.7217 H 0 0 0 0 0 0 0.3569 -4.2637 0.9144 C 0 0 0 0 0 0 -0.9466 -4.0851 0.1450 C 0 0 0 0 0 0 -0.5075 -3.5421 -1.2184 C 0 0 0 0 0 0 0.8413 -3.1355 -1.0166 O 0 0 0 0 0 0 4.5339 -5.7363 -1.3300 C 0 0 0 0 0 0 5.2685 -6.6863 -1.9869 C 0 0 0 0 0 0 4.9516 -7.9385 -1.3904 C 0 0 0 0 0 0 4.0430 -7.6653 -0.4088 C 0 0 0 0 0 0 3.7783 -6.3309 -0.3599 O 0 0 0 0 0 0 -4.9756 1.0886 1.6373 H 0 0 0 0 0 0 -5.2676 2.0915 0.2169 H 0 0 0 0 0 0 -5.6856 0.3736 0.1835 H 0 0 0 0 0 0 -3.8021 1.9030 -1.8059 H 0 0 0 0 0 0 -1.5733 1.3592 -2.6712 H 0 0 0 0 0 0 -0.7824 -1.0049 0.8675 H 0 0 0 0 0 0 -3.0333 -0.4609 1.7238 H 0 0 0 0 0 0 0.6996 -1.0556 -0.9520 H 0 0 0 0 0 0 2.3568 -1.1599 -3.0638 H 0 0 0 0 0 0 3.1579 0.3967 -2.9871 H 0 0 0 0 0 0 3.2412 -4.4025 1.0075 H 0 0 0 0 0 0 2.7105 -2.7534 0.9350 H 0 0 0 0 0 0 0.4195 -5.2227 1.4297 H 0 0 0 0 0 0 0.4540 -3.4729 1.6595 H 0 0 0 0 0 0 -1.6074 -3.3859 0.6585 H 0 0 0 0 0 0 -1.4844 -5.0268 0.0293 H 0 0 0 0 0 0 -1.1346 -2.7224 -1.5687 H 0 0 0 0 0 0 -0.5362 -4.3296 -1.9734 H 0 0 0 0 0 0 5.9512 -6.4896 -2.8014 H 0 0 0 0 0 0 5.3396 -8.9138 -1.6477 H 0 0 0 0 0 0 3.5111 -8.2717 0.3108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 M END > ZINC00905353 > 19_R_24_18_21_20 > -2.62778 > 8.12241e-05 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC00905353-302 $$$$ ZINC00905556 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -13.4377 -5.9911 0.3890 C 0 0 0 0 0 0 -12.1470 -5.8240 -0.4177 C 0 0 0 0 0 0 -11.2363 -5.0273 0.3197 O 0 0 0 0 0 0 -10.0266 -4.7484 -0.2048 C 0 0 0 0 0 0 -9.6564 -5.1577 -1.3061 O 0 0 0 0 0 0 -9.1869 -3.8985 0.6882 C 0 0 0 0 0 0 -9.6339 -3.4934 1.9686 C 0 0 0 0 0 0 -8.8116 -2.7016 2.7916 C 0 0 0 0 0 0 -7.5395 -2.3022 2.3433 C 0 0 0 0 0 0 -7.0814 -2.6811 1.0646 C 0 0 0 0 0 0 -7.9076 -3.4892 0.2469 C 0 0 0 0 0 0 -5.7787 -2.2565 0.6886 N 0 0 0 0 0 0 -5.2416 -2.1355 -0.5394 C 0 0 0 0 0 0 -5.8475 -2.3524 -1.5848 O 0 0 0 0 0 0 -3.7948 -1.6492 -0.6188 C 0 0 0 0 0 0 -2.8000 -1.9642 0.8753 S 0 0 0 0 0 0 -1.1845 -1.2566 0.3784 C 0 0 0 0 0 0 -0.9864 -0.6860 -0.7722 N 0 0 0 0 0 0 0.2733 -0.1627 -1.0773 C 0 0 0 0 0 0 0.4798 0.4514 -2.3294 C 0 0 0 0 0 0 1.7403 0.9870 -2.6585 C 0 0 0 0 0 0 2.8020 0.9114 -1.7365 C 0 0 0 0 0 0 2.6017 0.2990 -0.4841 C 0 0 0 0 0 0 1.3379 -0.2379 -0.1547 C 0 0 0 0 0 0 1.0872 -0.8986 1.1684 C 0 0 0 0 0 0 1.9968 -0.9766 1.9986 O 0 0 0 0 0 0 -0.1679 -1.3836 1.3699 N 0 0 0 0 0 0 -0.4795 -2.0586 2.6466 C 0 0 0 0 0 0 -13.2422 -6.4773 1.3449 H 0 0 0 0 0 0 -13.9013 -5.0252 0.5905 H 0 0 0 0 0 0 -14.1584 -6.6010 -0.1557 H 0 0 0 0 0 0 -12.3609 -5.3503 -1.3770 H 0 0 0 0 0 0 -11.7030 -6.7990 -0.6245 H 0 0 0 0 0 0 -10.6069 -3.7888 2.3349 H 0 0 0 0 0 0 -9.1586 -2.4005 3.7694 H 0 0 0 0 0 0 -6.9242 -1.6942 2.9904 H 0 0 0 0 0 0 -7.5700 -3.8138 -0.7272 H 0 0 0 0 0 0 -5.1746 -1.9731 1.4437 H 0 0 0 0 0 0 -3.8044 -0.5791 -0.8275 H 0 0 0 0 0 0 -3.3145 -2.1337 -1.4699 H 0 0 0 0 0 0 -0.3295 0.5132 -3.0430 H 0 0 0 0 0 0 1.8921 1.4558 -3.6199 H 0 0 0 0 0 0 3.7692 1.3220 -1.9889 H 0 0 0 0 0 0 3.4171 0.2405 0.2235 H 0 0 0 0 0 0 0.3651 -2.1204 3.3344 H 0 0 0 0 0 0 -1.2653 -1.5284 3.1857 H 0 0 0 0 0 0 -0.7980 -3.0877 2.4756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 37 1 0 0 0 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 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC00905556 > -1.61392 > 0.000105526 > 1 > ZINC00905556-303 $$$$ ZINC00905581 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0746 4.0818 -2.7199 C 0 0 0 0 0 0 0.0973 3.1085 -3.4056 C 0 0 0 0 0 0 0.6501 1.7359 -3.5162 N 0 0 0 0 0 0 1.3405 1.4137 -4.6456 C 0 0 0 0 0 0 1.5884 2.2154 -5.5509 O 0 0 0 0 0 0 1.7948 -0.0104 -4.7664 C 0 0 0 0 0 0 2.4829 -0.4715 -5.9101 C 0 0 0 0 0 0 2.8890 -1.8176 -5.9925 C 0 0 0 0 0 0 2.6075 -2.7016 -4.9331 C 0 0 0 0 0 0 1.9219 -2.2407 -3.7923 C 0 0 0 0 0 0 1.5132 -0.8942 -3.7044 C 0 0 0 0 0 0 0.8420 -0.4570 -2.5597 N 0 0 0 0 0 0 0.4501 0.7794 -2.4732 C 0 0 0 0 0 0 -0.3814 1.4425 -0.9814 S 0 0 0 0 0 0 -0.4562 -0.0421 0.0716 C 0 0 0 0 0 0 -1.1082 0.1858 1.4341 C 0 0 0 0 0 0 -1.7235 -0.7390 1.9575 O 0 0 0 0 0 0 -0.9549 1.4063 1.9802 N 0 0 0 0 0 0 -1.4338 1.9123 3.2191 C 0 0 0 0 0 0 -1.4495 3.3119 3.3823 C 0 0 0 0 0 0 -1.8934 3.8889 4.5872 C 0 0 0 0 0 0 -2.3279 3.0818 5.6645 C 0 0 0 0 0 0 -2.2993 1.6775 5.4975 C 0 0 0 0 0 0 -1.8549 1.0968 4.2944 C 0 0 0 0 0 0 -2.7574 3.6396 6.8267 N 0 0 0 0 0 0 -3.5013 2.8897 7.8363 C 0 0 0 0 0 0 -2.5186 5.0388 7.1729 C 0 0 0 0 0 0 1.3134 3.7748 -1.7020 H 0 0 0 0 0 0 2.0111 4.1534 -3.2750 H 0 0 0 0 0 0 0.6488 5.0844 -2.6706 H 0 0 0 0 0 0 -0.1334 3.5045 -4.3969 H 0 0 0 0 0 0 -0.8776 3.1283 -2.9204 H 0 0 0 0 0 0 2.6976 0.2068 -6.7242 H 0 0 0 0 0 0 3.4150 -2.1708 -6.8679 H 0 0 0 0 0 0 2.9179 -3.7345 -4.9945 H 0 0 0 0 0 0 1.7111 -2.9252 -2.9831 H 0 0 0 0 0 0 -1.0102 -0.8203 -0.4552 H 0 0 0 0 0 0 0.5522 -0.4238 0.2329 H 0 0 0 0 0 0 -0.4829 2.0726 1.3892 H 0 0 0 0 0 0 -1.1293 3.9625 2.5823 H 0 0 0 0 0 0 -1.9034 4.9650 4.6623 H 0 0 0 0 0 0 -2.6054 1.0167 6.2934 H 0 0 0 0 0 0 -1.8401 0.0197 4.2280 H 0 0 0 0 0 0 -2.8284 2.2509 8.4098 H 0 0 0 0 0 0 -4.0195 3.5465 8.5360 H 0 0 0 0 0 0 -4.2606 2.2598 7.3705 H 0 0 0 0 0 0 -1.4959 5.3298 6.9291 H 0 0 0 0 0 0 -3.2024 5.6891 6.6261 H 0 0 0 0 0 0 -2.6563 5.2261 8.2386 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 13 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 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 2 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 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 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00905581 > 6.11949 > 0.000104604 > 1 > ZINC00905581-304 $$$$ ZINC00905649 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.2593 -4.6371 2.6565 C 0 0 0 0 0 0 -5.4578 -4.1024 1.8905 C 0 0 0 0 0 0 -5.8916 -4.7751 0.7302 C 0 0 0 0 0 0 -7.0061 -4.3044 0.0130 C 0 0 0 0 0 0 -7.6887 -3.1541 0.4478 C 0 0 0 0 0 0 -7.2655 -2.4663 1.6038 C 0 0 0 0 0 0 -6.1551 -2.9542 2.3397 C 0 0 0 0 0 0 -5.6645 -2.2671 3.4751 N 0 0 0 0 0 0 -6.2442 -2.2362 4.6861 C 0 0 0 0 0 0 -7.3791 -2.6503 4.9130 O 0 0 0 0 0 0 -5.4315 -1.6120 5.8152 C 0 0 0 0 0 0 -3.6783 -2.0935 5.7409 S 0 0 0 0 0 0 -2.8314 -0.4877 5.9609 C 0 0 0 0 0 0 -3.3533 0.4901 6.6404 N 0 0 0 0 0 0 -2.6303 1.6714 6.8244 C 0 0 0 0 0 0 -3.1978 2.7170 7.5808 C 0 0 0 0 0 0 -2.4819 3.9120 7.7895 C 0 0 0 0 0 0 -1.1936 4.0676 7.2427 C 0 0 0 0 0 0 -0.6221 3.0266 6.4854 C 0 0 0 0 0 0 -1.3404 1.8289 6.2772 C 0 0 0 0 0 0 -0.7734 0.7055 5.4623 C 0 0 0 0 0 0 0.3316 0.8325 4.9258 O 0 0 0 0 0 0 -1.5507 -0.4041 5.3347 N 0 0 0 0 0 0 -1.1001 -1.4468 4.3813 C 0 0 0 0 0 0 -1.5426 -1.1019 2.9463 C 0 0 1 0 0 0 -1.1852 -0.1059 2.6741 H 0 0 0 0 0 0 -1.0851 -2.1030 1.8865 C 0 0 0 0 0 0 -2.1376 -1.9783 0.7910 C 0 0 0 0 0 0 -3.2005 -1.0613 1.3972 C 0 0 0 0 0 0 -2.9563 -1.1351 2.7970 O 0 0 0 0 0 0 -8.0094 -1.2100 2.0237 C 0 0 0 0 0 0 -4.5691 -4.9726 3.6467 H 0 0 0 0 0 0 -3.7996 -5.4811 2.1423 H 0 0 0 0 0 0 -3.5009 -3.8647 2.7785 H 0 0 0 0 0 0 -5.3763 -5.6598 0.3860 H 0 0 0 0 0 0 -7.3381 -4.8260 -0.8730 H 0 0 0 0 0 0 -8.5403 -2.7998 -0.1147 H 0 0 0 0 0 0 -4.7032 -1.9491 3.4225 H 0 0 0 0 0 0 -5.8434 -1.9097 6.7795 H 0 0 0 0 0 0 -5.5519 -0.5323 5.7360 H 0 0 0 0 0 0 -4.1847 2.6039 8.0063 H 0 0 0 0 0 0 -2.9221 4.7091 8.3708 H 0 0 0 0 0 0 -0.6443 4.9844 7.4024 H 0 0 0 0 0 0 0.3655 3.1478 6.0624 H 0 0 0 0 0 0 -1.3888 -2.4597 4.6518 H 0 0 0 0 0 0 -0.0105 -1.5143 4.3944 H 0 0 0 0 0 0 -1.0910 -3.1174 2.2871 H 0 0 0 0 0 0 -0.0765 -1.8901 1.5304 H 0 0 0 0 0 0 -1.7317 -1.5554 -0.1286 H 0 0 0 0 0 0 -2.5581 -2.9560 0.5523 H 0 0 0 0 0 0 -3.0608 -0.0327 1.0600 H 0 0 0 0 0 0 -4.2139 -1.3624 1.1343 H 0 0 0 0 0 0 -7.3133 -0.4199 2.3046 H 0 0 0 0 0 0 -8.6344 -0.8300 1.2157 H 0 0 0 0 0 0 -8.6541 -1.4234 2.8766 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 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 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 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 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00905649 > 25_R_30_24_27_26 > -4.87583 > 9.35401e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC00905649-305 $$$$ ZINC00908009 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.2470 -6.3861 1.0487 C 0 0 0 0 0 0 1.1069 -4.9870 0.9739 C 0 0 0 0 0 0 2.1785 -4.1844 0.5146 C 0 0 0 0 0 0 3.3913 -4.8068 0.1505 C 0 0 0 0 0 0 3.5292 -6.2058 0.2259 C 0 0 0 0 0 0 2.4571 -7.0059 0.6741 C 0 0 0 0 0 0 2.5967 -8.5205 0.7571 C 0 0 0 0 0 0 3.6888 -8.9452 1.7594 C 0 0 0 0 0 0 3.8011 -10.4763 1.8524 C 0 0 0 0 0 0 4.0492 -11.1021 0.4703 C 0 0 0 0 0 0 2.9612 -10.6840 -0.5321 C 0 0 0 0 0 0 2.8483 -9.1531 -0.6265 C 0 0 0 0 0 0 2.1223 -2.7669 0.4288 N 0 0 0 0 0 0 1.0539 -1.9521 0.4370 C 0 0 0 0 0 0 -0.1187 -2.3192 0.4145 O 0 0 0 0 0 0 1.3868 -0.4885 0.3642 C 0 0 0 0 0 0 0.5560 0.3801 -0.3801 C 0 0 0 0 0 0 0.8405 1.7590 -0.4469 C 0 0 0 0 0 0 1.9477 2.2759 0.2519 C 0 0 0 0 0 0 2.7832 1.4232 0.9988 C 0 0 0 0 0 0 2.4986 0.0437 1.0621 C 0 0 0 0 0 0 2.3072 4.0303 0.1770 S 0 0 0 0 0 0 3.7339 4.2215 0.4760 O 0 0 0 0 0 0 1.7208 4.5705 -1.0579 O 0 0 0 0 0 0 1.4155 4.6993 1.4994 N 0 0 0 0 0 0 -0.0492 4.8221 1.3939 C 0 0 0 0 0 0 -0.7575 3.7026 2.1800 C 0 0 0 0 0 0 -0.2844 3.6687 3.5207 O 0 0 0 0 0 0 1.1086 3.3927 3.5897 C 0 0 0 0 0 0 1.9042 4.5005 2.8749 C 0 0 0 0 0 0 0.4146 -6.9793 1.3985 H 0 0 0 0 0 0 0.1667 -4.5538 1.2810 H 0 0 0 0 0 0 4.2284 -4.2196 -0.1977 H 0 0 0 0 0 0 4.4639 -6.6632 -0.0635 H 0 0 0 0 0 0 1.6482 -8.9151 1.1253 H 0 0 0 0 0 0 4.6535 -8.5320 1.4635 H 0 0 0 0 0 0 3.4670 -8.5330 2.7446 H 0 0 0 0 0 0 2.8845 -10.8850 2.2801 H 0 0 0 0 0 0 4.6068 -10.7492 2.5348 H 0 0 0 0 0 0 4.0805 -12.1892 0.5539 H 0 0 0 0 0 0 5.0277 -10.7942 0.0987 H 0 0 0 0 0 0 2.0014 -11.1034 -0.2270 H 0 0 0 0 0 0 3.1803 -11.1018 -1.5154 H 0 0 0 0 0 0 2.0394 -8.8859 -1.3077 H 0 0 0 0 0 0 3.7631 -8.7520 -1.0639 H 0 0 0 0 0 0 3.0037 -2.2977 0.3062 H 0 0 0 0 0 0 -0.3025 -0.0166 -0.9055 H 0 0 0 0 0 0 0.2137 2.4237 -1.0240 H 0 0 0 0 0 0 3.6319 1.8370 1.5245 H 0 0 0 0 0 0 3.1322 -0.5951 1.6610 H 0 0 0 0 0 0 -0.3432 5.7908 1.7991 H 0 0 0 0 0 0 -0.3609 4.8192 0.3489 H 0 0 0 0 0 0 -0.6097 2.7305 1.7101 H 0 0 0 0 0 0 -1.8330 3.8810 2.1920 H 0 0 0 0 0 0 1.3150 2.4129 3.1592 H 0 0 0 0 0 0 1.4042 3.3407 4.6379 H 0 0 0 0 0 0 2.9708 4.2742 2.8751 H 0 0 0 0 0 0 1.7892 5.4380 3.4197 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 13 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 1 0 0 0 7 12 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC00908009 > 12.9526 > 0.000107652 > 1 > ZINC00908009-306 $$$$ ZINC00910936 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -3.2211 0.2027 -0.1599 C 0 0 0 0 0 0 -2.0026 -0.5216 -0.7666 C 0 0 0 0 0 0 -0.5863 -0.1738 -0.1920 C 0 0 0 0 0 0 -0.3704 1.3486 -0.3342 C 0 0 0 0 0 0 -0.5355 -0.5735 1.2984 C 0 0 0 0 0 0 0.4664 -0.9397 -0.9131 N 0 0 0 0 0 0 1.8206 -0.8660 -0.9829 C 0 0 0 0 0 0 2.3031 -1.8982 -1.6718 N 0 0 0 0 0 0 1.2000 -2.6234 -2.0354 N 0 0 0 0 0 0 0.1191 -2.0826 -1.5717 N 0 0 0 0 0 0 2.7034 0.1741 -0.3194 C 0 0 1 0 0 0 2.2012 0.3677 0.6248 H 0 0 0 0 0 0 4.0725 -0.3737 0.1103 C 0 0 0 0 0 0 4.2933 -0.6961 1.4075 C 0 0 0 0 0 0 5.5640 -1.2444 1.8808 C 0 0 0 0 0 0 5.8018 -1.5726 3.2293 C 0 0 0 0 0 0 7.0465 -2.1018 3.6285 C 0 0 0 0 0 0 8.0560 -2.2983 2.6509 C 0 0 0 0 0 0 7.8191 -1.9691 1.3012 C 0 0 0 0 0 0 6.5707 -1.4414 0.9217 C 0 0 0 0 0 0 6.3005 -1.0970 -0.4225 N 0 0 0 0 0 0 7.0203 -1.2415 -1.1113 H 0 0 0 0 0 0 5.1485 -0.5740 -0.8872 C 0 0 0 0 0 0 5.0816 -0.2941 -2.0800 O 0 0 0 0 0 0 7.1952 -2.3951 4.9661 O 0 0 0 0 0 0 8.4285 -2.9513 5.3980 C 0 0 0 0 0 0 2.7787 1.5096 -0.9362 N 0 0 0 0 0 0 3.0966 2.6644 -0.0916 C 0 0 0 0 0 0 2.8763 3.9112 -0.9669 C 0 0 0 0 0 0 2.6601 3.2892 -2.3131 C 0 0 0 0 0 0 2.6298 1.8996 -2.2201 C 0 0 0 0 0 0 2.4670 1.1202 -3.3831 C 0 0 0 0 0 0 2.3147 1.7739 -4.6255 C 0 0 0 0 0 0 2.3308 3.1855 -4.7046 C 0 0 0 0 0 0 2.5098 3.9604 -3.5392 C 0 0 0 0 0 0 -3.2810 0.0783 0.9205 H 0 0 0 0 0 0 -3.2279 1.2681 -0.3859 H 0 0 0 0 0 0 -4.1416 -0.2064 -0.5771 H 0 0 0 0 0 0 -2.0050 -0.3439 -1.8436 H 0 0 0 0 0 0 -2.1922 -1.5896 -0.6458 H 0 0 0 0 0 0 0.4860 1.6950 0.2329 H 0 0 0 0 0 0 -0.2312 1.6371 -1.3772 H 0 0 0 0 0 0 -1.2026 1.9286 0.0579 H 0 0 0 0 0 0 -1.2414 -0.0008 1.8987 H 0 0 0 0 0 0 -0.7736 -1.6304 1.4270 H 0 0 0 0 0 0 0.4497 -0.4122 1.7329 H 0 0 0 0 0 0 3.5144 -0.5658 2.1429 H 0 0 0 0 0 0 5.0296 -1.4232 3.9694 H 0 0 0 0 0 0 9.0227 -2.7010 2.9108 H 0 0 0 0 0 0 8.5974 -2.1247 0.5685 H 0 0 0 0 0 0 8.6287 -3.9057 4.9090 H 0 0 0 0 0 0 9.2596 -2.2689 5.2149 H 0 0 0 0 0 0 8.3839 -3.1347 6.4715 H 0 0 0 0 0 0 2.4910 2.6986 0.8143 H 0 0 0 0 0 0 4.1433 2.5978 0.2089 H 0 0 0 0 0 0 1.9869 4.4657 -0.6670 H 0 0 0 0 0 0 3.7390 4.5778 -0.9657 H 0 0 0 0 0 0 2.4815 0.0429 -3.3564 H 0 0 0 0 0 0 2.1953 1.1846 -5.5227 H 0 0 0 0 0 0 2.2172 3.6711 -5.6630 H 0 0 0 0 0 0 2.5357 5.0387 -3.5898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 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 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00910936 > 11_R_27_7_13_12 > 56.9069 > 0.000109182 > 1 > 11_R_27_7_13_12 > 11_R_27_7_13_12 > ZINC00910936-307 $$$$ ZINC00910936 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.2877 -2.3182 0.4573 C 0 0 0 0 0 0 -1.3333 -1.9771 -0.7048 C 0 0 0 0 0 0 -0.1801 -0.9528 -0.4277 C 0 0 0 0 0 0 -0.8040 0.4072 -0.0463 C 0 0 0 0 0 0 0.6752 -1.4892 0.7427 C 0 0 0 0 0 0 0.6609 -0.7783 -1.6427 N 0 0 0 0 0 0 1.8390 -0.1594 -1.8970 C 0 0 0 0 0 0 2.1725 -0.2824 -3.1793 N 0 0 0 0 0 0 1.1275 -0.9735 -3.7361 N 0 0 0 0 0 0 0.2282 -1.2545 -2.8449 N 0 0 0 0 0 0 2.7177 0.5639 -0.9024 C 0 0 1 0 0 0 2.0474 0.9441 -0.1363 H 0 0 0 0 0 0 3.7114 -0.3383 -0.1548 C 0 0 0 0 0 0 4.0735 0.0539 1.1507 C 0 0 0 0 0 0 4.9597 -0.7411 1.8970 C 0 0 0 0 0 0 5.3240 -0.3719 3.2076 C 0 0 0 0 0 0 6.2076 -1.1707 3.9572 C 0 0 0 0 0 0 6.7251 -2.3515 3.3714 C 0 0 0 0 0 0 6.3574 -2.7115 2.0605 C 0 0 0 0 0 0 5.4755 -1.9175 1.3054 C 0 0 0 0 0 0 5.1445 -2.2813 0.0537 N 0 0 0 0 0 0 3.5698 -1.4007 -2.5029 H 0 0 0 0 0 0 4.3024 -1.5236 -0.6720 C 0 0 0 0 0 0 4.0840 -1.9708 -1.9390 O 0 0 0 0 0 0 6.5076 -0.7366 5.2278 O 0 0 0 0 0 0 7.4041 -1.5141 6.0082 C 0 0 0 0 0 0 3.3510 1.7798 -1.4285 N 0 0 0 0 0 0 4.7660 1.7784 -1.8234 C 0 0 0 0 0 0 5.0051 3.0762 -2.6184 C 0 0 0 0 0 0 3.6175 3.6360 -2.6906 C 0 0 0 0 0 0 2.7242 2.8307 -1.9920 C 0 0 0 0 0 0 1.3543 3.1567 -1.9526 C 0 0 0 0 0 0 0.9145 4.3173 -2.6270 C 0 0 0 0 0 0 1.8322 5.1335 -3.3290 C 0 0 0 0 0 0 3.2019 4.7952 -3.3683 C 0 0 0 0 0 0 -1.7824 -2.8288 1.2760 H 0 0 0 0 0 0 -2.7899 -1.4385 0.8570 H 0 0 0 0 0 0 -3.0692 -2.9938 0.1083 H 0 0 0 0 0 0 -1.9550 -1.6089 -1.5230 H 0 0 0 0 0 0 -0.9022 -2.9141 -1.0626 H 0 0 0 0 0 0 -0.0550 1.1567 0.1960 H 0 0 0 0 0 0 -1.4132 0.8013 -0.8611 H 0 0 0 0 0 0 -1.4424 0.3305 0.8326 H 0 0 0 0 0 0 0.0746 -1.7211 1.6202 H 0 0 0 0 0 0 1.2092 -2.3983 0.4615 H 0 0 0 0 0 0 1.4042 -0.7667 1.0944 H 0 0 0 0 0 0 3.6705 0.9625 1.5731 H 0 0 0 0 0 0 4.9295 0.5288 3.6534 H 0 0 0 0 0 0 7.4058 -2.9970 3.9049 H 0 0 0 0 0 0 6.7529 -3.6095 1.6119 H 0 0 0 0 0 0 7.0123 -2.5166 6.1855 H 0 0 0 0 0 0 8.3847 -1.5865 5.5358 H 0 0 0 0 0 0 7.5412 -1.0382 6.9791 H 0 0 0 0 0 0 5.4182 1.7281 -0.9506 H 0 0 0 0 0 0 4.9727 0.9081 -2.4483 H 0 0 0 0 0 0 5.6654 3.7632 -2.0889 H 0 0 0 0 0 0 5.4053 2.8814 -3.6137 H 0 0 0 0 0 0 0.6421 2.5415 -1.4299 H 0 0 0 0 0 0 -0.1327 4.5812 -2.6109 H 0 0 0 0 0 0 1.4822 6.0165 -3.8444 H 0 0 0 0 0 0 3.9092 5.4060 -3.9098 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 44 1 0 0 0 5 45 1 0 0 0 5 46 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 27 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 47 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 48 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 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 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 34 2 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 34 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC00910936 > 11_R_27_7_13_12 > 9.02681 > 5.32202e-05 > 1 > 11_R_27_7_13_12 > 11_R_27_7_13_12 > ZINC00910936-308 $$$$ ZINC00911965 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.3130 -5.9608 -0.7416 C 0 0 0 0 0 0 -7.0407 -5.9222 0.1216 C 0 0 0 0 0 0 -6.0524 -4.9600 -0.3919 N 0 0 0 0 0 0 -5.1107 -5.5236 -1.3761 C 0 0 0 0 0 0 -3.9848 -6.3465 -0.7240 C 0 0 0 0 0 0 -6.1468 -3.6434 -0.0625 C 0 0 0 0 0 0 -7.0570 -3.1909 0.6296 O 0 0 0 0 0 0 -5.1069 -2.6870 -0.5796 C 0 0 0 0 0 0 -5.4990 -1.6070 -1.3983 C 0 0 0 0 0 0 -4.5403 -0.6927 -1.8834 C 0 0 0 0 0 0 -3.1766 -0.8148 -1.5465 C 0 0 0 0 0 0 -2.8020 -1.8948 -0.6932 C 0 0 0 0 0 0 -3.7514 -2.8140 -0.2080 C 0 0 0 0 0 0 -1.0664 -1.8392 -0.3961 S 0 0 0 0 0 0 -0.9857 -0.3983 -1.4150 C 0 0 0 0 0 0 -2.1386 0.0117 -1.9591 N 0 0 0 0 0 0 0.2594 0.2351 -1.6482 N 0 0 0 0 0 0 0.5301 1.4080 -2.2444 C 0 0 0 0 0 0 -0.3017 2.2399 -2.6008 O 0 0 0 0 0 0 1.9975 1.7141 -2.3489 C 0 0 0 0 0 0 2.9376 0.7006 -2.6479 C 0 0 0 0 0 0 4.3092 1.0076 -2.7526 C 0 0 0 0 0 0 4.7661 2.3350 -2.5697 C 0 0 0 0 0 0 3.8209 3.3469 -2.2883 C 0 0 0 0 0 0 2.4497 3.0404 -2.1853 C 0 0 0 0 0 0 6.2105 2.6957 -2.6746 C 0 0 0 0 0 0 6.6406 3.8394 -2.5168 O 0 0 0 0 0 0 6.9979 1.6414 -2.9572 O 0 0 0 0 0 0 8.3946 1.8381 -3.0903 C 0 0 0 0 0 0 -8.0930 -6.2429 -1.7712 H 0 0 0 0 0 0 -9.0258 -6.6847 -0.3460 H 0 0 0 0 0 0 -8.8099 -4.9898 -0.7585 H 0 0 0 0 0 0 -6.6097 -6.9219 0.1655 H 0 0 0 0 0 0 -7.3035 -5.6790 1.1533 H 0 0 0 0 0 0 -5.6661 -6.1666 -2.0599 H 0 0 0 0 0 0 -4.6808 -4.7542 -2.0181 H 0 0 0 0 0 0 -4.3725 -7.2105 -0.1848 H 0 0 0 0 0 0 -3.3000 -6.7237 -1.4841 H 0 0 0 0 0 0 -3.3976 -5.7585 -0.0215 H 0 0 0 0 0 0 -6.5420 -1.4824 -1.6570 H 0 0 0 0 0 0 -4.8421 0.1286 -2.5157 H 0 0 0 0 0 0 -3.4414 -3.6006 0.4615 H 0 0 0 0 0 0 1.0689 -0.2532 -1.3054 H 0 0 0 0 0 0 2.6169 -0.3171 -2.8174 H 0 0 0 0 0 0 5.0042 0.2129 -2.9836 H 0 0 0 0 0 0 4.1444 4.3703 -2.1548 H 0 0 0 0 0 0 1.7384 3.8289 -1.9786 H 0 0 0 0 0 0 8.8836 0.8913 -3.3188 H 0 0 0 0 0 0 8.6130 2.5386 -3.8974 H 0 0 0 0 0 0 8.8218 2.2286 -2.1657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00911965 > 26.2551 > 0.000103967 > 1 > ZINC00911965-309 $$$$ ZINC00912393 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.7020 -5.8356 -1.7890 C 0 0 0 0 0 0 6.0977 -6.5514 -0.5721 C 0 0 0 0 0 0 6.6714 -6.0843 0.6843 N 0 0 0 0 0 0 7.6553 -6.6260 1.4366 C 0 0 0 0 0 0 7.9219 -5.9374 2.5487 N 0 0 0 0 0 0 7.0605 -4.8655 2.5306 N 0 0 0 0 0 0 6.3450 -4.9958 1.4109 C 0 0 0 0 0 0 5.0806 -3.8755 0.8994 S 0 0 0 0 0 0 5.1291 -2.7146 2.3108 C 0 0 0 0 0 0 4.1356 -1.5557 2.2210 C 0 0 0 0 0 0 3.9582 -0.8475 3.2084 O 0 0 0 0 0 0 3.5092 -1.3935 1.0422 N 0 0 0 0 0 0 2.5449 -0.4293 0.6385 C 0 0 0 0 0 0 2.2744 0.7637 1.3518 C 0 0 0 0 0 0 1.3163 1.6772 0.8719 C 0 0 0 0 0 0 0.6229 1.4204 -0.3245 C 0 0 0 0 0 0 0.8771 0.2211 -1.0379 C 0 0 0 0 0 0 1.8443 -0.6838 -0.5603 C 0 0 0 0 0 0 0.2026 -0.0772 -2.2004 O 0 0 0 0 0 0 -0.9753 0.6943 -2.4097 C 0 0 0 0 0 0 -0.6738 2.1761 -2.1367 C 0 0 0 0 0 0 -0.2955 2.3409 -0.7747 O 0 0 0 0 0 0 8.3673 -7.8919 1.0687 C 0 0 0 0 0 0 8.9420 -7.7006 -0.2177 O 0 0 0 0 0 0 9.5962 -8.7611 -0.8024 C 0 0 0 0 0 0 9.8083 -10.0150 -0.1752 C 0 0 0 0 0 0 10.4881 -11.0448 -0.8552 C 0 0 0 0 0 0 10.9632 -10.8361 -2.1634 C 0 0 0 0 0 0 10.7591 -9.5937 -2.7916 C 0 0 0 0 0 0 10.0799 -8.5646 -2.1115 C 0 0 0 0 0 0 7.7799 -5.9888 -1.8477 H 0 0 0 0 0 0 6.2654 -6.2104 -2.7151 H 0 0 0 0 0 0 6.5206 -4.7611 -1.7500 H 0 0 0 0 0 0 6.2488 -7.6274 -0.6587 H 0 0 0 0 0 0 5.0183 -6.3984 -0.5423 H 0 0 0 0 0 0 6.1315 -2.2941 2.3985 H 0 0 0 0 0 0 4.9316 -3.2634 3.2325 H 0 0 0 0 0 0 3.7399 -2.1073 0.3660 H 0 0 0 0 0 0 2.7943 1.0091 2.2654 H 0 0 0 0 0 0 1.1200 2.5866 1.4201 H 0 0 0 0 0 0 2.0310 -1.5858 -1.1234 H 0 0 0 0 0 0 -1.3091 0.5573 -3.4383 H 0 0 0 0 0 0 -1.7743 0.3350 -1.7595 H 0 0 0 0 0 0 0.1230 2.5367 -2.7889 H 0 0 0 0 0 0 -1.5550 2.7865 -2.3346 H 0 0 0 0 0 0 9.1404 -8.1008 1.8100 H 0 0 0 0 0 0 7.6508 -8.7144 1.0685 H 0 0 0 0 0 0 9.4652 -10.2153 0.8282 H 0 0 0 0 0 0 10.6476 -11.9972 -0.3706 H 0 0 0 0 0 0 11.4858 -11.6265 -2.6832 H 0 0 0 0 0 0 11.1246 -9.4279 -3.7947 H 0 0 0 0 0 0 9.9280 -7.6124 -2.5985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00912393 > 12.9298 > 0.000119797 > 1 > ZINC00912393-310 $$$$ ZINC00913601 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.4872 9.8623 4.5821 C 0 0 0 0 0 0 5.2152 9.1444 4.1687 C 0 0 0 0 0 0 4.0617 9.2362 4.9771 C 0 0 0 0 0 0 2.8746 8.5744 4.6034 C 0 0 0 0 0 0 2.8301 7.8148 3.4181 C 0 0 0 0 0 0 3.9785 7.7190 2.6092 C 0 0 0 0 0 0 5.1641 8.3808 2.9806 C 0 0 0 0 0 0 6.2944 8.2535 2.1374 N 0 0 0 0 0 0 7.1485 8.7058 2.4172 H 0 0 0 0 0 0 6.3464 7.5555 0.9869 C 0 0 0 0 0 0 7.4084 7.4964 0.3758 O 0 0 0 0 0 0 5.0926 6.9029 0.5625 C 0 0 0 0 0 0 4.0018 6.9581 1.3601 C 0 0 0 0 0 0 5.0966 6.0662 -0.7154 C 0 0 0 0 0 0 5.0188 6.6995 -2.0601 N 0 0 2 0 0 0 4.0782 7.8211 -2.3228 C 0 0 0 0 0 0 4.5905 9.1866 -1.8434 C 0 0 0 0 0 0 3.3207 9.9835 -1.5477 C 0 0 0 0 0 0 2.3316 8.9480 -1.0102 C 0 0 0 0 0 0 2.6544 7.6446 -1.7546 C 0 0 0 0 0 0 5.4447 5.6940 -3.4130 S 0 0 0 0 0 0 5.6209 6.5636 -4.5857 O 0 0 0 0 0 0 6.5177 4.7849 -2.9839 O 0 0 0 0 0 0 3.9546 4.7257 -3.6466 C 0 0 0 0 0 0 3.8177 3.4866 -2.9930 C 0 0 0 0 0 0 2.6398 2.7303 -3.1625 C 0 0 0 0 0 0 1.5924 3.2100 -3.9884 C 0 0 0 0 0 0 1.7476 4.4568 -4.6403 C 0 0 0 0 0 0 2.9262 5.2119 -4.4749 C 0 0 0 0 0 0 0.3293 2.4407 -4.1881 C 0 0 0 0 0 0 -0.6215 2.8607 -4.8446 O 0 0 0 0 0 0 0.2228 1.0645 -3.5406 C 0 0 0 0 0 0 6.7865 10.5783 3.8161 H 0 0 0 0 0 0 6.3506 10.4084 5.5159 H 0 0 0 0 0 0 7.2978 9.1476 4.7273 H 0 0 0 0 0 0 4.0796 9.8153 5.8893 H 0 0 0 0 0 0 1.9960 8.6510 5.2278 H 0 0 0 0 0 0 1.9170 7.3119 3.1351 H 0 0 0 0 0 0 3.0977 6.4388 1.0845 H 0 0 0 0 0 0 6.0128 5.4750 -0.6756 H 0 0 0 0 0 0 4.2992 5.3272 -0.6469 H 0 0 0 0 0 0 3.9621 7.9250 -3.4023 H 0 0 0 0 0 0 5.1837 9.1074 -0.9379 H 0 0 0 0 0 0 5.2211 9.6717 -2.5898 H 0 0 0 0 0 0 2.9363 10.4144 -2.4733 H 0 0 0 0 0 0 3.4945 10.8019 -0.8481 H 0 0 0 0 0 0 1.2945 9.2574 -1.1441 H 0 0 0 0 0 0 2.4932 8.8193 0.0594 H 0 0 0 0 0 0 1.9543 7.5118 -2.5807 H 0 0 0 0 0 0 2.5298 6.7747 -1.1140 H 0 0 0 0 0 0 4.6213 3.1252 -2.3671 H 0 0 0 0 0 0 2.5610 1.7828 -2.6499 H 0 0 0 0 0 0 0.9609 4.8380 -5.2778 H 0 0 0 0 0 0 3.0492 6.1608 -4.9770 H 0 0 0 0 0 0 1.0295 0.4185 -3.8857 H 0 0 0 0 0 0 0.2711 1.1498 -2.4556 H 0 0 0 0 0 0 -0.7262 0.5990 -3.8064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 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 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00913601 > 26.8173 > 0.000114701 > 1 > 15_R_21_16_14 > 15_R_21_16_14 > ZINC00913601-311 $$$$ ZINC00913645 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.8423 3.6000 4.8273 C 0 0 0 0 0 0 -9.3343 2.6083 3.7963 C 0 0 0 0 0 0 -10.2251 2.0665 2.8446 C 0 0 0 0 0 0 -9.7664 1.1443 1.8824 C 0 0 0 0 0 0 -8.4129 0.7553 1.8628 C 0 0 0 0 0 0 -7.5204 1.2923 2.8099 C 0 0 0 0 0 0 -7.9772 2.2142 3.7716 C 0 0 0 0 0 0 -7.0444 2.7276 4.7065 N 0 0 0 0 0 0 -7.3794 3.3746 5.4002 H 0 0 0 0 0 0 -5.7349 2.4180 4.7634 C 0 0 0 0 0 0 -5.0349 2.9233 5.6372 O 0 0 0 0 0 0 -5.2454 1.4730 3.7441 C 0 0 0 0 0 0 -6.1017 0.9374 2.8456 C 0 0 0 0 0 0 -3.7759 1.0686 3.7754 C 0 0 0 0 0 0 -2.7695 2.0506 3.3343 N 0 0 1 0 0 0 -3.0702 2.9325 2.1929 C 0 0 0 0 0 0 -3.2080 2.1329 0.8813 C 0 0 1 0 0 0 -4.1025 1.5129 0.9152 H 0 0 0 0 0 0 -3.2315 3.0253 -0.3697 C 0 0 0 0 0 0 -1.9711 2.6424 -1.1319 C 0 0 0 0 0 0 -1.1147 1.9649 -0.0710 C 0 0 0 0 0 0 -2.0852 1.2770 0.6978 O 0 0 0 0 0 0 -1.2977 2.2276 4.2223 S 0 0 0 0 0 0 -0.9674 0.9010 4.7677 O 0 0 0 0 0 0 -0.3289 2.9400 3.3752 O 0 0 0 0 0 0 -1.7687 3.2992 5.5873 C 0 0 0 0 0 0 -1.6978 2.7885 6.9010 C 0 0 0 0 0 0 -2.0645 3.5974 7.9952 C 0 0 0 0 0 0 -2.5028 4.9178 7.7753 C 0 0 0 0 0 0 -2.5748 5.4274 6.4633 C 0 0 0 0 0 0 -2.2104 4.6234 5.3643 C 0 0 0 0 0 0 -2.2947 5.1472 4.1171 F 0 0 0 0 0 0 -9.3156 4.5501 4.7338 H 0 0 0 0 0 0 -10.9078 3.7940 4.7010 H 0 0 0 0 0 0 -9.6896 3.2131 5.8352 H 0 0 0 0 0 0 -11.2667 2.3542 2.8462 H 0 0 0 0 0 0 -10.4551 0.7342 1.1577 H 0 0 0 0 0 0 -8.0662 0.0483 1.1231 H 0 0 0 0 0 0 -5.7487 0.2233 2.1165 H 0 0 0 0 0 0 -3.6341 0.1666 3.1791 H 0 0 0 0 0 0 -3.5453 0.7651 4.7980 H 0 0 0 0 0 0 -2.2737 3.6677 2.0843 H 0 0 0 0 0 0 -3.9735 3.5075 2.3948 H 0 0 0 0 0 0 -3.2152 4.0824 -0.1016 H 0 0 0 0 0 0 -4.1236 2.8530 -0.9722 H 0 0 0 0 0 0 -1.4725 3.4941 -1.5952 H 0 0 0 0 0 0 -2.2147 1.9236 -1.9151 H 0 0 0 0 0 0 -0.3762 1.2827 -0.4926 H 0 0 0 0 0 0 -0.5944 2.6966 0.5493 H 0 0 0 0 0 0 -1.3644 1.7743 7.0636 H 0 0 0 0 0 0 -2.0126 3.2026 9.0000 H 0 0 0 0 0 0 -2.7880 5.5393 8.6119 H 0 0 0 0 0 0 -2.9143 6.4379 6.2923 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 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 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC00913645 > 17_R_22_16_19_18 > 19.6125 > 8.90641e-05 > 1 > 15_S_23_16_14 > 17_R_22_16_19_18 > 15_S_23_16_14 > 17_R_22_16_19_18 > ZINC00913645-312 $$$$ ZINC00913817 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.6067 1.8678 5.9767 C 0 0 0 0 0 0 -0.1343 2.1011 4.6762 C 0 0 0 0 0 0 0.0789 3.2899 3.9456 C 0 0 0 0 0 0 -0.6154 3.5110 2.7394 C 0 0 0 0 0 0 -1.5193 2.5400 2.2666 C 0 0 0 0 0 0 -1.7430 1.3557 2.9948 C 0 0 0 0 0 0 -1.0485 1.1361 4.2012 C 0 0 0 0 0 0 -2.3845 2.8075 0.7198 S 0 0 0 0 0 0 -2.4165 4.2529 0.4491 O 0 0 0 0 0 0 -3.6267 2.0213 0.7465 O 0 0 0 0 0 0 -1.3089 2.0731 -0.4321 N 0 0 2 0 0 0 -1.3760 0.5905 -0.5450 C 0 0 0 0 0 0 -0.7459 -0.1515 -1.7221 C 0 0 0 0 0 0 0.3975 -0.8586 -1.5719 C 0 0 0 0 0 0 1.0045 -1.6130 -2.6680 C 0 0 0 0 0 0 2.2172 -2.3157 -2.5329 C 0 0 0 0 0 0 2.7474 -3.0124 -3.6372 C 0 0 0 0 0 0 2.0692 -3.0056 -4.8753 C 0 0 0 0 0 0 0.8535 -2.3014 -5.0071 C 0 0 0 0 0 0 0.3274 -1.6058 -3.9006 C 0 0 0 0 0 0 -0.8904 -0.8926 -3.9994 N 0 0 0 0 0 0 -1.3865 -0.9100 -4.8751 H 0 0 0 0 0 0 -1.4740 -0.1944 -3.0059 C 0 0 0 0 0 0 -2.5544 0.3467 -3.2164 O 0 0 0 0 0 0 2.6421 -3.7589 -6.0585 C 0 0 0 0 0 0 -0.0520 2.8060 -0.7388 C 0 0 0 0 0 0 0.1882 3.0290 -2.2385 C 0 0 0 0 0 0 1.7085 3.1086 -2.3696 C 0 0 0 0 0 0 2.2382 2.1286 -1.3213 C 0 0 0 0 0 0 1.2376 2.1888 -0.1583 C 0 0 0 0 0 0 0.0351 2.2720 6.8126 H 0 0 0 0 0 0 0.7638 0.8030 6.1515 H 0 0 0 0 0 0 1.5831 2.3531 5.9623 H 0 0 0 0 0 0 0.7699 4.0379 4.3077 H 0 0 0 0 0 0 -0.4630 4.4181 2.1729 H 0 0 0 0 0 0 -2.4484 0.6269 2.6226 H 0 0 0 0 0 0 -1.2250 0.2282 4.7604 H 0 0 0 0 0 0 -0.9841 0.1666 0.3788 H 0 0 0 0 0 0 -2.4284 0.3019 -0.5458 H 0 0 0 0 0 0 0.9064 -0.8776 -0.6212 H 0 0 0 0 0 0 2.7430 -2.3231 -1.5894 H 0 0 0 0 0 0 3.6775 -3.5521 -3.5290 H 0 0 0 0 0 0 0.3310 -2.2978 -5.9529 H 0 0 0 0 0 0 2.2525 -4.7769 -6.0810 H 0 0 0 0 0 0 2.3793 -3.2695 -6.9969 H 0 0 0 0 0 0 3.7298 -3.8088 -6.0003 H 0 0 0 0 0 0 -0.1268 3.8067 -0.3113 H 0 0 0 0 0 0 -0.1815 2.2047 -2.8402 H 0 0 0 0 0 0 -0.3081 3.9297 -2.6024 H 0 0 0 0 0 0 2.0430 4.1192 -2.1312 H 0 0 0 0 0 0 2.0538 2.8739 -3.3772 H 0 0 0 0 0 0 3.2550 2.3668 -1.0078 H 0 0 0 0 0 0 2.2592 1.1258 -1.7464 H 0 0 0 0 0 0 1.6246 2.8420 0.6252 H 0 0 0 0 0 0 1.1010 1.2145 0.3054 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 25 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00913817 > 23.1155 > 8.27294e-05 > 1 > 11_R_8_26_12 > 11_R_8_26_12 > ZINC00913817-313 $$$$ ZINC00913817 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.5280 2.5171 6.2946 C 0 0 0 0 0 0 -0.9091 2.4738 4.8290 C 0 0 0 0 0 0 -0.6888 3.6012 4.0087 C 0 0 0 0 0 0 -1.0497 3.5639 2.6471 C 0 0 0 0 0 0 -1.6272 2.3972 2.1104 C 0 0 0 0 0 0 -1.8582 1.2717 2.9249 C 0 0 0 0 0 0 -1.4974 1.3110 4.2865 C 0 0 0 0 0 0 -2.0608 2.3446 0.3729 S 0 0 0 0 0 0 -2.3123 3.7151 -0.0948 O 0 0 0 0 0 0 -3.0588 1.2862 0.1585 O 0 0 0 0 0 0 -0.5954 1.7847 -0.3685 N 0 0 2 0 0 0 -0.2732 0.3401 -0.2484 C 0 0 0 0 0 0 -0.1637 -0.4188 -1.5665 C 0 0 0 0 0 0 1.0981 -0.8588 -2.0145 C 0 0 0 0 0 0 1.1917 -1.5694 -3.2239 C 0 0 0 0 0 0 2.4448 -2.0063 -3.7017 C 0 0 0 0 0 0 2.5242 -2.7161 -4.9146 C 0 0 0 0 0 0 1.3533 -2.9880 -5.6487 C 0 0 0 0 0 0 0.1065 -2.5488 -5.1587 C 0 0 0 0 0 0 0.0023 -1.8358 -3.9477 C 0 0 0 0 0 0 -1.2034 -1.4316 -3.5052 N 0 0 0 0 0 0 -2.5961 0.2712 -1.2787 H 0 0 0 0 0 0 -1.2940 -0.7425 -2.3538 C 0 0 0 0 0 0 -2.5486 -0.3850 -1.9671 O 0 0 0 0 0 0 1.4318 -3.7539 -6.9533 C 0 0 0 0 0 0 0.5050 2.7664 -0.5678 C 0 0 0 0 0 0 1.1950 2.6515 -1.9411 C 0 0 0 0 0 0 2.7013 2.5838 -1.6634 C 0 0 0 0 0 0 2.8381 2.1016 -0.2191 C 0 0 0 0 0 0 1.6151 2.6733 0.4979 C 0 0 0 0 0 0 -1.3644 2.8842 6.8900 H 0 0 0 0 0 0 -0.2580 1.5250 6.6578 H 0 0 0 0 0 0 0.3246 3.1772 6.4575 H 0 0 0 0 0 0 -0.2479 4.4985 4.4196 H 0 0 0 0 0 0 -0.8884 4.4211 2.0094 H 0 0 0 0 0 0 -2.3148 0.3882 2.5029 H 0 0 0 0 0 0 -1.6790 0.4482 4.9119 H 0 0 0 0 0 0 0.6365 0.2015 0.3320 H 0 0 0 0 0 0 -1.0415 -0.1607 0.3414 H 0 0 0 0 0 0 1.9875 -0.6488 -1.4437 H 0 0 0 0 0 0 3.3467 -1.8005 -3.1449 H 0 0 0 0 0 0 3.4862 -3.0512 -5.2791 H 0 0 0 0 0 0 -0.8019 -2.7510 -5.7049 H 0 0 0 0 0 0 1.3356 -4.8240 -6.7680 H 0 0 0 0 0 0 0.6345 -3.4500 -7.6323 H 0 0 0 0 0 0 2.3838 -3.5758 -7.4542 H 0 0 0 0 0 0 0.0828 3.7704 -0.5104 H 0 0 0 0 0 0 0.8663 1.7804 -2.5013 H 0 0 0 0 0 0 0.9568 3.5095 -2.5714 H 0 0 0 0 0 0 3.1288 3.5836 -1.7526 H 0 0 0 0 0 0 3.2252 1.9408 -2.3716 H 0 0 0 0 0 0 3.7750 2.4217 0.2383 H 0 0 0 0 0 0 2.8167 1.0139 -0.1830 H 0 0 0 0 0 0 1.8531 3.6803 0.8444 H 0 0 0 0 0 0 1.3388 2.1027 1.3849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 23 2 0 0 0 13 14 1 0 0 0 14 40 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 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 25 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00913817 > -12.9353 > 7.63616e-05 > 1 > 11_R_8_26_12 > 11_R_8_26_12 > ZINC00913817-314 $$$$ ZINC00913818 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.5809 -3.8482 -5.9801 C 0 0 0 0 0 0 2.0092 -3.0697 -4.8128 C 0 0 0 0 0 0 2.6552 -3.1007 -3.5579 C 0 0 0 0 0 0 2.1259 -2.3805 -2.4684 C 0 0 0 0 0 0 0.9463 -1.6298 -2.6351 C 0 0 0 0 0 0 0.3430 -0.8486 -1.5559 C 0 0 0 0 0 0 -0.7667 -0.0963 -1.7361 C 0 0 0 0 0 0 -1.4635 -0.1132 -3.0378 C 0 0 0 0 0 0 -2.5160 0.4700 -3.2756 O 0 0 0 0 0 0 -0.8837 -0.8367 -4.0152 N 0 0 0 0 0 0 -1.3577 -0.8362 -4.9033 H 0 0 0 0 0 0 0.3013 -1.5983 -3.8845 C 0 0 0 0 0 0 0.8267 -2.3173 -4.9764 C 0 0 0 0 0 0 -1.3954 0.6746 -0.5770 C 0 0 0 0 0 0 -1.2701 2.1537 -0.4665 N 0 0 2 0 0 0 0.0239 2.8331 -0.7409 C 0 0 0 0 0 0 0.3119 3.0417 -2.2344 C 0 0 0 0 0 0 1.8371 3.0582 -2.3260 C 0 0 0 0 0 0 2.2984 2.0601 -1.2626 C 0 0 0 0 0 0 1.2714 2.1648 -0.1261 C 0 0 0 0 0 0 -2.3516 2.9392 0.6452 S 0 0 0 0 0 0 -2.3089 4.3839 0.3734 O 0 0 0 0 0 0 -3.6278 2.2092 0.6308 O 0 0 0 0 0 0 -1.5544 2.6372 2.2221 C 0 0 0 0 0 0 -1.8765 1.4809 2.9568 C 0 0 0 0 0 0 -1.2373 1.2316 4.1881 C 0 0 0 0 0 0 -0.2719 2.1419 4.6907 C 0 0 0 0 0 0 0.0340 3.2984 3.9431 C 0 0 0 0 0 0 -0.6048 3.5518 2.7132 C 0 0 0 0 0 0 0.4028 1.9765 5.8794 O 0 0 0 0 0 0 0.0805 0.8512 6.6837 C 0 0 0 0 0 0 2.1517 -4.8500 -6.0108 H 0 0 0 0 0 0 2.3615 -3.3512 -6.9255 H 0 0 0 0 0 0 3.6640 -3.9414 -5.8945 H 0 0 0 0 0 0 3.5598 -3.6772 -3.4255 H 0 0 0 0 0 0 2.6273 -2.4067 -1.5120 H 0 0 0 0 0 0 0.8272 -0.8855 -0.5929 H 0 0 0 0 0 0 0.3289 -2.2949 -5.9351 H 0 0 0 0 0 0 -1.0449 0.2384 0.3576 H 0 0 0 0 0 0 -2.4583 0.4293 -0.6042 H 0 0 0 0 0 0 -0.0204 3.8375 -0.3176 H 0 0 0 0 0 0 -0.0757 2.2315 -2.8439 H 0 0 0 0 0 0 -0.1371 3.9611 -2.6128 H 0 0 0 0 0 0 2.2067 4.0549 -2.0807 H 0 0 0 0 0 0 2.1984 2.8068 -3.3238 H 0 0 0 0 0 0 3.3158 2.2572 -0.9231 H 0 0 0 0 0 0 2.2893 1.0561 -1.6854 H 0 0 0 0 0 0 1.6652 2.8037 0.6657 H 0 0 0 0 0 0 1.0831 1.1982 0.3355 H 0 0 0 0 0 0 -2.6147 0.7936 2.5697 H 0 0 0 0 0 0 -1.5067 0.3365 4.7275 H 0 0 0 0 0 0 0.7641 3.9991 4.3215 H 0 0 0 0 0 0 -0.3732 4.4398 2.1435 H 0 0 0 0 0 0 0.3040 -0.0841 6.1688 H 0 0 0 0 0 0 0.6794 0.8766 7.5941 H 0 0 0 0 0 0 -0.9693 0.8598 6.9800 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 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 12 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 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 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 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00913818 > 23.3516 > 9.72212e-05 > 1 > 15_R_21_16_14 > 15_R_21_16_14 > ZINC00913818-315 $$$$ ZINC00913818 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.4149 -3.7664 -6.9434 C 0 0 0 0 0 0 1.3370 -2.9971 -5.6407 C 0 0 0 0 0 0 2.5076 -2.7289 -4.9047 C 0 0 0 0 0 0 2.4290 -2.0160 -3.6937 C 0 0 0 0 0 0 1.1769 -1.5722 -3.2195 C 0 0 0 0 0 0 1.0841 -0.8585 -2.0119 C 0 0 0 0 0 0 -0.1764 -0.4111 -1.5673 C 0 0 0 0 0 0 -1.3064 -0.7316 -2.3566 C 0 0 0 0 0 0 -2.5604 -0.3689 -1.9729 O 0 0 0 0 0 0 -1.2168 -1.4241 -3.5059 N 0 0 0 0 0 0 -2.6075 0.3050 -1.3017 H 0 0 0 0 0 0 -0.0121 -1.8348 -3.9452 C 0 0 0 0 0 0 0.0912 -2.5511 -5.1543 C 0 0 0 0 0 0 -0.2851 0.3502 -0.2504 C 0 0 0 0 0 0 -0.5788 1.8009 -0.3726 N 0 0 2 0 0 0 0.5416 2.7631 -0.5556 C 0 0 0 0 0 0 1.2456 2.6393 -1.9209 C 0 0 0 0 0 0 2.7469 2.5419 -1.6258 C 0 0 0 0 0 0 2.8583 2.0560 -0.1805 C 0 0 0 0 0 0 1.6370 2.6476 0.5230 C 0 0 0 0 0 0 -2.0481 2.3871 0.3400 S 0 0 0 0 0 0 -2.2657 3.7623 -0.1301 O 0 0 0 0 0 0 -3.0612 1.3473 0.1074 O 0 0 0 0 0 0 -1.6485 2.4313 2.0861 C 0 0 0 0 0 0 -1.9414 1.3220 2.9014 C 0 0 0 0 0 0 -1.6092 1.3525 4.2710 C 0 0 0 0 0 0 -0.9831 2.4961 4.8309 C 0 0 0 0 0 0 -0.7031 3.6004 3.9991 C 0 0 0 0 0 0 -1.0358 3.5746 2.6305 C 0 0 0 0 0 0 -0.6210 2.6105 6.1541 O 0 0 0 0 0 0 -0.9319 1.5376 7.0314 C 0 0 0 0 0 0 1.3172 -4.8358 -6.7556 H 0 0 0 0 0 0 0.6182 -3.4631 -7.6235 H 0 0 0 0 0 0 2.3673 -3.5907 -7.4443 H 0 0 0 0 0 0 3.4688 -3.0693 -5.2666 H 0 0 0 0 0 0 3.3307 -1.8130 -3.1356 H 0 0 0 0 0 0 1.9735 -0.6516 -1.4401 H 0 0 0 0 0 0 -0.8169 -2.7504 -5.7020 H 0 0 0 0 0 0 0.6169 0.1943 0.3377 H 0 0 0 0 0 0 -1.0679 -0.1356 0.3330 H 0 0 0 0 0 0 0.1371 3.7745 -0.5007 H 0 0 0 0 0 0 0.9061 1.7769 -2.4880 H 0 0 0 0 0 0 1.0315 3.5039 -2.5508 H 0 0 0 0 0 0 3.1948 3.5333 -1.7090 H 0 0 0 0 0 0 3.2665 1.8896 -2.3287 H 0 0 0 0 0 0 3.7950 2.3600 0.2883 H 0 0 0 0 0 0 2.8186 0.9689 -0.1452 H 0 0 0 0 0 0 1.8889 3.6494 0.8748 H 0 0 0 0 0 0 1.3403 2.0800 1.4052 H 0 0 0 0 0 0 -2.4230 0.4547 2.4736 H 0 0 0 0 0 0 -1.8470 0.4871 4.8706 H 0 0 0 0 0 0 -0.2315 4.4769 4.4196 H 0 0 0 0 0 0 -0.8246 4.4223 1.9948 H 0 0 0 0 0 0 -0.4197 0.6206 6.7372 H 0 0 0 0 0 0 -0.6016 1.7899 8.0390 H 0 0 0 0 0 0 -2.0066 1.3548 7.0735 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 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 37 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 10 12 2 0 0 0 12 13 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 21 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00913818 > -12.5086 > 7.96439e-05 > 1 > 15_R_21_16_14 > 15_R_21_16_14 > ZINC00913818-316 $$$$ ZINC00915360 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 1.6465 6.3136 5.1178 C 0 0 0 0 0 0 1.5770 7.2911 3.9603 C 0 0 0 0 0 0 1.0200 8.5722 4.1555 C 0 0 0 0 0 0 0.9544 9.4855 3.0876 C 0 0 0 0 0 0 1.4467 9.1187 1.8221 C 0 0 0 0 0 0 2.0032 7.8404 1.6235 C 0 0 0 0 0 0 2.0733 6.9118 2.6928 C 0 0 0 0 0 0 2.6002 5.6430 2.5785 O 0 0 0 0 0 0 3.1070 5.2265 1.3193 C 0 0 0 0 0 0 3.6065 3.7761 1.4363 C 0 0 1 0 0 0 2.9259 3.2180 2.0799 H 0 0 0 0 0 0 3.6821 3.0947 0.0509 C 0 0 0 0 0 0 4.2007 1.7276 0.1068 N 0 0 0 0 0 0 5.5368 1.3180 0.0560 C 0 0 0 0 0 0 5.5484 -0.0290 0.1320 C 0 0 0 0 0 0 4.2606 -0.5379 0.2039 N 0 0 0 0 0 0 3.5004 0.5633 0.1997 C 0 0 0 0 0 0 2.0789 0.5274 0.2466 N 0 0 0 0 0 0 1.2165 -0.3168 -0.4382 C 0 0 0 0 0 0 -0.0561 0.0056 -0.0549 C 0 0 0 0 0 0 0.1158 1.0548 0.8868 C 0 0 0 0 0 0 1.3873 1.3598 1.0597 N 0 0 0 0 0 0 -0.9271 1.8051 1.6577 C 0 0 0 0 0 0 1.6811 -1.3586 -1.4033 C 0 0 0 0 0 0 6.7932 -0.7002 0.1114 N 0 0 0 0 0 0 7.9675 0.0016 0.0288 C 0 0 0 0 0 0 9.0487 -0.5944 0.0130 O 0 0 0 0 0 0 7.9144 1.3778 -0.0457 N 0 0 0 0 0 0 6.7632 2.1113 -0.0455 C 0 0 0 0 0 0 6.7166 3.3430 -0.1319 O 0 0 0 0 0 0 9.2049 2.0890 -0.1365 C 0 0 0 0 0 0 6.8159 -2.1637 0.1884 C 0 0 0 0 0 0 4.8889 3.7718 2.0418 O 0 0 0 0 0 0 2.6812 6.0212 5.2992 H 0 0 0 0 0 0 1.2472 6.7443 6.0358 H 0 0 0 0 0 0 1.0759 5.4145 4.8841 H 0 0 0 0 0 0 0.6419 8.8602 5.1256 H 0 0 0 0 0 0 0.5282 10.4665 3.2403 H 0 0 0 0 0 0 1.3985 9.8194 1.0015 H 0 0 0 0 0 0 2.3705 7.5984 0.6388 H 0 0 0 0 0 0 3.9031 5.8852 0.9683 H 0 0 0 0 0 0 2.2925 5.2673 0.5940 H 0 0 0 0 0 0 4.2925 3.6800 -0.6352 H 0 0 0 0 0 0 2.6936 3.0774 -0.4088 H 0 0 0 0 0 0 -0.9762 -0.4497 -0.3897 H 0 0 0 0 0 0 -0.8345 1.6116 2.7264 H 0 0 0 0 0 0 -0.8294 2.8800 1.5050 H 0 0 0 0 0 0 -1.9316 1.5142 1.3516 H 0 0 0 0 0 0 2.3770 -0.9379 -2.1291 H 0 0 0 0 0 0 2.1881 -2.1695 -0.8796 H 0 0 0 0 0 0 0.8419 -1.7864 -1.9513 H 0 0 0 0 0 0 9.8348 1.8418 0.7198 H 0 0 0 0 0 0 9.7395 1.7880 -1.0388 H 0 0 0 0 0 0 9.1265 3.1766 -0.1619 H 0 0 0 0 0 0 7.2991 -2.5847 -0.6942 H 0 0 0 0 0 0 7.3748 -2.4894 1.0667 H 0 0 0 0 0 0 5.8185 -2.5982 0.2562 H 0 0 0 0 0 0 5.5122 4.1631 1.4418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 29 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 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC00915360 > 10_R_33_9_12_11 > 3.86233 > 6.78527e-05 > 1 > 10_R_33_9_12_11 > 10_R_33_9_12_11 > ZINC00915360-317 $$$$ ZINC00915751 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.2750 -1.8452 -3.4777 C 0 0 0 0 0 0 -2.1700 -2.2161 -2.1083 C 0 0 0 0 0 0 -1.5336 -1.1846 -1.4754 C 0 0 0 0 0 0 -1.2356 -0.1983 -2.3697 O 0 0 0 0 0 0 -1.6951 -0.6130 -3.5805 C 0 0 0 0 0 0 -1.1165 -0.9575 -0.0566 C 0 0 0 0 0 0 -0.0633 0.0371 0.0794 N 0 0 0 0 0 0 1.2756 -0.1306 0.0369 C 0 0 0 0 0 0 1.9483 1.0087 0.2282 N 0 0 0 0 0 0 0.9958 1.9897 0.3751 N 0 0 0 0 0 0 -0.1785 1.3645 0.2718 C 0 0 0 0 0 0 -1.7424 2.1658 0.3965 S 0 0 0 0 0 0 -1.1651 3.8934 0.4072 C 0 0 0 0 0 0 -2.3082 4.9039 0.4666 C 0 0 0 0 0 0 -3.4906 4.5702 0.5591 O 0 0 0 0 0 0 -1.8599 6.1698 0.4043 O 0 0 0 0 0 0 -2.7708 7.2590 0.4578 C 0 0 0 0 0 0 -3.2215 7.6439 -0.9648 C 0 0 0 0 0 0 -4.1239 8.8886 -0.9443 C 0 0 0 0 0 0 -3.4299 10.0703 -0.2464 C 0 0 0 0 0 0 -2.9705 9.6876 1.1704 C 0 0 0 0 0 0 -2.0689 8.4420 1.1468 C 0 0 0 0 0 0 1.9547 -1.4054 -0.1689 C 0 0 0 0 0 0 2.8486 -1.8891 0.8093 C 0 0 0 0 0 0 3.5001 -3.1244 0.6252 C 0 0 0 0 0 0 3.2661 -3.8782 -0.5403 C 0 0 0 0 0 0 2.3828 -3.3951 -1.5261 C 0 0 0 0 0 0 1.7309 -2.1601 -1.3407 C 0 0 0 0 0 0 3.9018 -5.0720 -0.7060 O 0 0 0 0 0 0 -2.7222 -2.4060 -4.2858 H 0 0 0 0 0 0 -2.5193 -3.1264 -1.6426 H 0 0 0 0 0 0 -1.5335 0.0773 -4.3965 H 0 0 0 0 0 0 -0.7683 -1.8930 0.3816 H 0 0 0 0 0 0 -1.9772 -0.6499 0.5371 H 0 0 0 0 0 0 -0.5121 4.0510 1.2655 H 0 0 0 0 0 0 -0.5759 4.0806 -0.4905 H 0 0 0 0 0 0 -3.6460 6.9916 1.0531 H 0 0 0 0 0 0 -2.3479 7.8354 -1.5892 H 0 0 0 0 0 0 -3.7550 6.8111 -1.4249 H 0 0 0 0 0 0 -5.0554 8.6535 -0.4273 H 0 0 0 0 0 0 -4.3985 9.1657 -1.9627 H 0 0 0 0 0 0 -4.1064 10.9249 -0.2005 H 0 0 0 0 0 0 -2.5702 10.3912 -0.8367 H 0 0 0 0 0 0 -3.8417 9.4950 1.7982 H 0 0 0 0 0 0 -2.4392 10.5227 1.6283 H 0 0 0 0 0 0 -1.7913 8.1664 2.1647 H 0 0 0 0 0 0 -1.1396 8.6740 0.6247 H 0 0 0 0 0 0 3.0354 -1.3086 1.7015 H 0 0 0 0 0 0 4.1832 -3.4922 1.3772 H 0 0 0 0 0 0 2.1992 -3.9588 -2.4289 H 0 0 0 0 0 0 1.0648 -1.7873 -2.1054 H 0 0 0 0 0 0 3.7223 -5.4914 -1.5330 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 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 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00915751 > -7.91322 > 6.17741e-05 > 1 > ZINC00915751-318 $$$$ ZINC00918581 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -10.8990 -1.4157 7.4254 C 0 0 0 0 0 0 -10.7886 -1.1209 5.9286 C 0 0 0 0 0 0 -9.4677 -0.6750 5.6577 O 0 0 0 0 0 0 -9.1393 -0.3483 4.3602 C 0 0 0 0 0 0 -10.0363 -0.4289 3.2637 C 0 0 0 0 0 0 -9.6147 -0.0759 1.9660 C 0 0 0 0 0 0 -8.2927 0.3597 1.7575 C 0 0 0 0 0 0 -7.3973 0.4453 2.8368 C 0 0 0 0 0 0 -7.8190 0.0913 4.1324 C 0 0 0 0 0 0 -6.0381 0.8964 2.5390 C 0 0 0 0 0 0 -5.6294 1.1915 1.2837 C 0 0 0 0 0 0 -6.5937 1.1463 0.1665 C 0 0 0 0 0 0 -6.3418 1.4688 -0.9897 O 0 0 0 0 0 0 -7.8370 0.7240 0.4688 N 0 0 0 0 0 0 -8.4862 0.6865 -0.2999 H 0 0 0 0 0 0 -4.2145 1.6987 1.0123 C 0 0 0 0 0 0 -3.1829 0.8271 0.3867 N 0 0 2 0 0 0 -3.0209 -0.5889 0.8110 C 0 0 0 0 0 0 -4.0410 -1.5477 0.1810 C 0 0 0 0 0 0 -4.1760 -2.6779 1.2005 C 0 0 0 0 0 0 -4.0300 -1.9915 2.5597 C 0 0 0 0 0 0 -3.0454 -0.8352 2.3341 C 0 0 0 0 0 0 -1.7705 1.6273 -0.2360 S 0 0 0 0 0 0 -2.1835 2.9394 -0.7554 O 0 0 0 0 0 0 -1.0525 0.6723 -1.0938 O 0 0 0 0 0 0 -0.8020 1.8932 1.2487 C 0 0 0 0 0 0 0.1329 0.9218 1.6576 C 0 0 0 0 0 0 0.8808 1.1249 2.8350 C 0 0 0 0 0 0 0.6930 2.2981 3.5944 C 0 0 0 0 0 0 -0.2388 3.2711 3.1781 C 0 0 0 0 0 0 -0.9882 3.0695 2.0013 C 0 0 0 0 0 0 -10.1889 -2.1870 7.7242 H 0 0 0 0 0 0 -10.6912 -0.5226 8.0149 H 0 0 0 0 0 0 -11.8998 -1.7627 7.6829 H 0 0 0 0 0 0 -11.5142 -0.3545 5.6515 H 0 0 0 0 0 0 -11.0099 -2.0253 5.3596 H 0 0 0 0 0 0 -11.0555 -0.7595 3.3914 H 0 0 0 0 0 0 -10.3098 -0.1430 1.1419 H 0 0 0 0 0 0 -7.1315 0.1526 4.9631 H 0 0 0 0 0 0 -5.3548 0.9796 3.3695 H 0 0 0 0 0 0 -3.8036 2.0897 1.9424 H 0 0 0 0 0 0 -4.3353 2.5813 0.3820 H 0 0 0 0 0 0 -2.0485 -0.9407 0.4638 H 0 0 0 0 0 0 -5.0089 -1.0787 0.0346 H 0 0 0 0 0 0 -3.7154 -1.9063 -0.7964 H 0 0 0 0 0 0 -3.3650 -3.3941 1.0608 H 0 0 0 0 0 0 -5.1174 -3.2196 1.1018 H 0 0 0 0 0 0 -3.6933 -2.6785 3.3367 H 0 0 0 0 0 0 -4.9990 -1.6036 2.8719 H 0 0 0 0 0 0 -2.0489 -1.1323 2.6637 H 0 0 0 0 0 0 -3.3086 0.0376 2.9272 H 0 0 0 0 0 0 0.2690 0.0295 1.0636 H 0 0 0 0 0 0 1.6004 0.3836 3.1522 H 0 0 0 0 0 0 1.2699 2.4550 4.4951 H 0 0 0 0 0 0 -0.3756 4.1729 3.7577 H 0 0 0 0 0 0 -1.7022 3.8083 1.6668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00918581 > 24.0065 > 9.91472e-05 > 1 > 17_R_23_18_16 > 17_R_23_18_16 > ZINC00918581-319 $$$$ ZINC00918581 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -11.9150 -2.1759 6.4097 C 0 0 0 0 0 0 -11.5652 -1.3927 5.1434 C 0 0 0 0 0 0 -10.1574 -1.2088 5.1078 O 0 0 0 0 0 0 -9.6142 -0.5247 4.0445 C 0 0 0 0 0 0 -10.3642 0.0181 2.9730 C 0 0 0 0 0 0 -9.7138 0.7032 1.9285 C 0 0 0 0 0 0 -8.3162 0.8651 1.9187 C 0 0 0 0 0 0 -7.5725 0.3202 2.9930 C 0 0 0 0 0 0 -8.2159 -0.3658 4.0429 C 0 0 0 0 0 0 -6.1755 0.4762 2.9930 C 0 0 0 0 0 0 -5.5560 1.1507 1.9217 C 0 0 0 0 0 0 -6.3858 1.6688 0.8990 C 0 0 0 0 0 0 -5.8653 2.3645 -0.1479 O 0 0 0 0 0 0 -7.7234 1.5267 0.9087 N 0 0 0 0 0 0 -4.9247 2.2811 -0.2724 H 0 0 0 0 0 0 -4.0422 1.3346 1.9212 C 0 0 0 0 0 0 -3.3010 0.5192 0.9259 N 0 0 2 0 0 0 -2.8905 -0.8681 1.2746 C 0 0 0 0 0 0 -4.0736 -1.8454 1.4170 C 0 0 0 0 0 0 -3.8884 -2.5555 2.7631 C 0 0 0 0 0 0 -2.9911 -1.6417 3.5980 C 0 0 0 0 0 0 -2.0762 -0.9608 2.5802 C 0 0 0 0 0 0 -2.3793 1.3626 -0.2780 S 0 0 0 0 0 0 -3.1710 2.5458 -0.6460 O 0 0 0 0 0 0 -1.9689 0.3901 -1.3006 O 0 0 0 0 0 0 -0.9291 1.8895 0.6329 C 0 0 0 0 0 0 0.1861 1.0331 0.7192 C 0 0 0 0 0 0 1.3214 1.4377 1.4499 C 0 0 0 0 0 0 1.3370 2.6960 2.0860 C 0 0 0 0 0 0 0.2214 3.5531 1.9909 C 0 0 0 0 0 0 -0.9156 3.1505 1.2613 C 0 0 0 0 0 0 -11.4227 -3.1485 6.4143 H 0 0 0 0 0 0 -11.5979 -1.6355 7.3017 H 0 0 0 0 0 0 -12.9897 -2.3427 6.4819 H 0 0 0 0 0 0 -12.0757 -0.4284 5.1560 H 0 0 0 0 0 0 -11.8999 -1.9472 4.2652 H 0 0 0 0 0 0 -11.4381 -0.0763 2.9278 H 0 0 0 0 0 0 -10.2834 1.1179 1.1115 H 0 0 0 0 0 0 -7.6434 -0.7796 4.8590 H 0 0 0 0 0 0 -5.5889 0.0743 3.8028 H 0 0 0 0 0 0 -3.6510 1.1599 2.9214 H 0 0 0 0 0 0 -3.8518 2.3937 1.7447 H 0 0 0 0 0 0 -2.2605 -1.2510 0.4707 H 0 0 0 0 0 0 -5.0364 -1.3436 1.3737 H 0 0 0 0 0 0 -4.0850 -2.5671 0.5988 H 0 0 0 0 0 0 -3.3823 -3.5083 2.6007 H 0 0 0 0 0 0 -4.8388 -2.7710 3.2530 H 0 0 0 0 0 0 -2.4321 -2.1903 4.3571 H 0 0 0 0 0 0 -3.5920 -0.8969 4.1165 H 0 0 0 0 0 0 -1.2096 -1.6010 2.4075 H 0 0 0 0 0 0 -1.6853 -0.0064 2.9337 H 0 0 0 0 0 0 0.1611 0.0731 0.2235 H 0 0 0 0 0 0 2.1807 0.7857 1.5185 H 0 0 0 0 0 0 2.2098 3.0074 2.6429 H 0 0 0 0 0 0 0.2398 4.5204 2.4728 H 0 0 0 0 0 0 -1.7731 3.8023 1.1759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00918581 > -20.4783 > 6.96705e-05 > 1 > 17_R_23_18_16 > 17_R_23_18_16 > ZINC00918581-320 $$$$ ZINC00918584 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9411 -4.5807 -6.9166 C 0 0 0 0 0 0 2.2332 -4.1821 -6.2016 C 0 0 0 0 0 0 1.9097 -3.2449 -5.1846 O 0 0 0 0 0 0 2.9301 -2.7434 -4.4066 C 0 0 0 0 0 0 4.2953 -3.1030 -4.5491 C 0 0 0 0 0 0 5.2756 -2.5412 -3.7068 C 0 0 0 0 0 0 4.8958 -1.6162 -2.7163 C 0 0 0 0 0 0 3.5470 -1.2515 -2.5685 C 0 0 0 0 0 0 2.5684 -1.8142 -3.4095 C 0 0 0 0 0 0 3.2295 -0.2927 -1.5105 C 0 0 0 0 0 0 4.1707 0.2084 -0.6780 C 0 0 0 0 0 0 5.5908 -0.1438 -0.8763 C 0 0 0 0 0 0 6.5233 0.3160 -0.2258 O 0 0 0 0 0 0 5.8539 -1.0313 -1.8555 N 0 0 0 0 0 0 6.8234 -1.2740 -1.9786 H 0 0 0 0 0 0 3.8128 1.2393 0.3907 C 0 0 0 0 0 0 3.7473 0.8727 1.8319 N 0 0 2 0 0 0 3.0982 -0.3913 2.2701 C 0 0 0 0 0 0 3.9914 -1.6312 2.1233 C 0 0 0 0 0 0 3.0078 -2.7841 1.9280 C 0 0 0 0 0 0 1.8563 -2.1771 1.1247 C 0 0 0 0 0 0 1.7508 -0.7187 1.5929 C 0 0 0 0 0 0 3.7614 2.1873 2.9690 S 0 0 0 0 0 0 4.0362 1.6299 4.3017 O 0 0 0 0 0 0 4.5990 3.2610 2.4150 O 0 0 0 0 0 0 2.0555 2.7371 2.9301 C 0 0 0 0 0 0 1.6582 3.7122 1.9935 C 0 0 0 0 0 0 0.3129 4.1328 1.9531 C 0 0 0 0 0 0 -0.6252 3.5803 2.8480 C 0 0 0 0 0 0 -0.2222 2.6101 3.7873 C 0 0 0 0 0 0 1.1222 2.1873 3.8314 C 0 0 0 0 0 0 -1.9159 3.9818 2.8047 F 0 0 0 0 0 0 1.1394 -5.3020 -7.7094 H 0 0 0 0 0 0 0.2339 -5.0324 -6.2208 H 0 0 0 0 0 0 0.4602 -3.7116 -7.3659 H 0 0 0 0 0 0 2.9281 -3.7420 -6.9186 H 0 0 0 0 0 0 2.7009 -5.0679 -5.7690 H 0 0 0 0 0 0 4.6175 -3.8096 -5.2984 H 0 0 0 0 0 0 6.3106 -2.8256 -3.8282 H 0 0 0 0 0 0 1.5304 -1.5387 -3.2957 H 0 0 0 0 0 0 2.1967 0.0015 -1.4081 H 0 0 0 0 0 0 4.5451 2.0408 0.2807 H 0 0 0 0 0 0 2.8658 1.7042 0.1192 H 0 0 0 0 0 0 2.8893 -0.3164 3.3381 H 0 0 0 0 0 0 4.6445 -1.5661 1.2587 H 0 0 0 0 0 0 4.6351 -1.7768 2.9920 H 0 0 0 0 0 0 2.6421 -3.1206 2.8992 H 0 0 0 0 0 0 3.4621 -3.6413 1.4298 H 0 0 0 0 0 0 0.9233 -2.7255 1.2590 H 0 0 0 0 0 0 2.1005 -2.2140 0.0636 H 0 0 0 0 0 0 0.9499 -0.6272 2.3279 H 0 0 0 0 0 0 1.4841 -0.0536 0.7747 H 0 0 0 0 0 0 2.3886 4.1310 1.3164 H 0 0 0 0 0 0 -0.0030 4.8802 1.2401 H 0 0 0 0 0 0 -0.9463 2.1954 4.4732 H 0 0 0 0 0 0 1.4446 1.4469 4.5492 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00918584 > 19.3648 > 7.01335e-05 > 1 > 17_R_23_18_16 > 17_R_23_18_16 > ZINC00918584-321 $$$$ ZINC00918584 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.1445 -5.6279 -6.9248 C 0 0 0 0 0 0 3.1863 -4.6708 -6.3438 C 0 0 0 0 0 0 2.5926 -3.9706 -5.2600 O 0 0 0 0 0 0 3.3559 -3.0485 -4.5810 C 0 0 0 0 0 0 4.7037 -2.7413 -4.8883 C 0 0 0 0 0 0 5.4012 -1.7797 -4.1319 C 0 0 0 0 0 0 4.7867 -1.1053 -3.0609 C 0 0 0 0 0 0 3.4392 -1.4170 -2.7592 C 0 0 0 0 0 0 2.7336 -2.3772 -3.5121 C 0 0 0 0 0 0 2.8157 -0.7489 -1.6911 C 0 0 0 0 0 0 3.5497 0.1934 -0.9427 C 0 0 0 0 0 0 4.8882 0.4440 -1.3282 C 0 0 0 0 0 0 5.6486 1.3678 -0.6806 O 0 0 0 0 0 0 5.4774 -0.1895 -2.3582 N 0 0 0 0 0 0 5.3259 1.6456 0.1712 H 0 0 0 0 0 0 2.8754 0.9314 0.2091 C 0 0 0 0 0 0 3.3148 0.5295 1.5697 N 0 0 2 0 0 0 2.6582 -0.6240 2.2429 C 0 0 0 0 0 0 2.9629 -1.9816 1.5805 C 0 0 0 0 0 0 1.6098 -2.6664 1.3546 C 0 0 0 0 0 0 0.5684 -1.5470 1.3553 C 0 0 0 0 0 0 1.1237 -0.5003 2.3210 C 0 0 0 0 0 0 4.0645 1.7360 2.5654 S 0 0 0 0 0 0 4.6670 1.0615 3.7235 O 0 0 0 0 0 0 4.8858 2.5601 1.6669 O 0 0 0 0 0 0 2.6670 2.7061 3.1297 C 0 0 0 0 0 0 2.2568 3.8380 2.3970 C 0 0 0 0 0 0 1.1477 4.5886 2.8386 C 0 0 0 0 0 0 0.4584 4.2075 4.0073 C 0 0 0 0 0 0 0.8766 3.0788 4.7401 C 0 0 0 0 0 0 1.9854 2.3257 4.3028 C 0 0 0 0 0 0 -0.6074 4.9265 4.4263 F 0 0 0 0 0 0 2.5550 -6.1905 -7.7633 H 0 0 0 0 0 0 1.8096 -6.3422 -6.1724 H 0 0 0 0 0 0 1.2706 -5.0825 -7.2815 H 0 0 0 0 0 0 3.5133 -3.9724 -7.1158 H 0 0 0 0 0 0 4.0543 -5.2370 -6.0025 H 0 0 0 0 0 0 5.2255 -3.2276 -5.6979 H 0 0 0 0 0 0 6.4279 -1.5439 -4.3647 H 0 0 0 0 0 0 1.7064 -2.6112 -3.2773 H 0 0 0 0 0 0 1.7889 -0.9663 -1.4468 H 0 0 0 0 0 0 3.0660 1.9946 0.0596 H 0 0 0 0 0 0 1.7949 0.8417 0.1179 H 0 0 0 0 0 0 3.0322 -0.6818 3.2658 H 0 0 0 0 0 0 3.5051 -1.8768 0.6447 H 0 0 0 0 0 0 3.6019 -2.5932 2.2192 H 0 0 0 0 0 0 1.4085 -3.3474 2.1828 H 0 0 0 0 0 0 1.5909 -3.2557 0.4369 H 0 0 0 0 0 0 -0.4202 -1.9010 1.6502 H 0 0 0 0 0 0 0.4731 -1.1216 0.3580 H 0 0 0 0 0 0 0.8028 -0.7552 3.3324 H 0 0 0 0 0 0 0.7437 0.5021 2.1228 H 0 0 0 0 0 0 2.7957 4.1269 1.5062 H 0 0 0 0 0 0 0.8240 5.4591 2.2868 H 0 0 0 0 0 0 0.3459 2.7968 5.6378 H 0 0 0 0 0 0 2.3183 1.4603 4.8577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00918584 > -24.7104 > 8.46764e-05 > 1 > 17_R_23_18_16 > 17_R_23_18_16 > ZINC00918584-322 $$$$ ZINC00919751 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3090 -2.3517 -8.8528 C 0 0 0 0 0 0 0.7315 -3.7431 -9.1426 C 0 0 0 0 0 0 1.7690 -4.6944 -9.7254 C 0 0 0 0 0 0 1.8053 -4.8788 -11.1242 C 0 0 0 0 0 0 2.7414 -5.7524 -11.7064 C 0 0 0 0 0 0 3.6532 -6.4452 -10.8909 C 0 0 0 0 0 0 3.6293 -6.2653 -9.4955 C 0 0 0 0 0 0 2.6848 -5.3955 -8.8981 C 0 0 0 0 0 0 2.6414 -5.1542 -7.4978 N 0 0 0 0 0 0 3.1288 -5.8714 -6.4713 C 0 0 0 0 0 0 3.7364 -6.9327 -6.5854 O 0 0 0 0 0 0 2.8861 -5.3014 -5.0735 C 0 0 0 0 0 0 1.7138 -3.8987 -5.0129 S 0 0 0 0 0 0 1.7598 -3.5664 -3.2814 C 0 0 0 0 0 0 2.5142 -4.2301 -2.4022 N 0 0 0 0 0 0 2.2683 -3.6465 -1.1818 N 0 0 0 0 0 0 1.3879 -2.6745 -1.4254 C 0 0 0 0 0 0 1.0214 -2.5864 -2.7223 N 0 0 0 0 0 0 0.0949 -1.6630 -3.3591 C 0 0 0 0 0 0 0.8715 -1.7592 -0.3579 C 0 0 0 0 0 0 1.2498 -0.3802 -0.6058 N 0 0 0 0 0 0 2.5083 0.1584 -0.8005 C 0 0 0 0 0 0 3.8258 -0.3328 -0.8454 C 0 0 0 0 0 0 4.8770 0.5735 -1.0868 C 0 0 0 0 0 0 4.5985 1.9444 -1.2776 C 0 0 0 0 0 0 3.2696 2.4194 -1.2292 C 0 0 0 0 0 0 2.2039 1.5249 -0.9883 C 0 0 0 0 0 0 0.8368 1.7220 -0.8954 N 0 0 0 0 0 0 0.2796 0.5749 -0.6536 N 0 0 0 0 0 0 1.6947 -1.8927 -9.7638 H 0 0 0 0 0 0 0.5445 -1.6899 -8.4455 H 0 0 0 0 0 0 2.1269 -2.3966 -8.1336 H 0 0 0 0 0 0 -0.1002 -3.6499 -9.8421 H 0 0 0 0 0 0 0.3002 -4.1734 -8.2379 H 0 0 0 0 0 0 1.1119 -4.3487 -11.7608 H 0 0 0 0 0 0 2.7620 -5.8893 -12.7780 H 0 0 0 0 0 0 4.3772 -7.1135 -11.3337 H 0 0 0 0 0 0 4.3555 -6.8008 -8.9027 H 0 0 0 0 0 0 2.1126 -4.3445 -7.2099 H 0 0 0 0 0 0 3.8478 -4.9869 -4.6668 H 0 0 0 0 0 0 2.5168 -6.1050 -4.4351 H 0 0 0 0 0 0 0.6272 -0.7574 -3.6521 H 0 0 0 0 0 0 -0.3504 -2.1166 -4.2446 H 0 0 0 0 0 0 -0.7104 -1.3983 -2.6746 H 0 0 0 0 0 0 1.2786 -2.0586 0.6083 H 0 0 0 0 0 0 -0.2135 -1.8487 -0.2959 H 0 0 0 0 0 0 4.0305 -1.3847 -0.7017 H 0 0 0 0 0 0 5.8970 0.2178 -1.1262 H 0 0 0 0 0 0 5.4075 2.6362 -1.4619 H 0 0 0 0 0 0 3.0616 3.4689 -1.3756 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 29 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC00919751 > -12.9489 > 7.4573e-05 > 1 > ZINC00919751-323 $$$$ ZINC00920900 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.7700 -1.4164 3.4840 C 0 0 0 0 0 0 -0.6381 -0.5880 3.5872 C 0 0 0 0 0 0 -0.0004 -0.1221 2.4224 C 0 0 0 0 0 0 -0.4907 -0.4722 1.1440 C 0 0 0 0 0 0 -1.6198 -1.3251 1.0445 C 0 0 0 0 0 0 -2.2565 -1.7855 2.2163 C 0 0 0 0 0 0 -2.1670 -1.7586 -0.3053 C 0 0 0 0 0 0 -1.1318 -1.6373 -1.4282 C 0 0 0 0 0 0 -0.4850 -0.2506 -1.4204 C 0 0 0 0 0 0 0.2370 0.0520 -0.0921 C 0 0 1 0 0 0 1.2005 -0.4611 -0.1033 H 0 0 0 0 0 0 0.4558 1.4945 0.0116 N 0 0 2 0 0 0 2.0327 2.1227 -0.2074 S 0 0 0 0 0 0 1.9440 3.5719 0.0132 O 0 0 0 0 0 0 2.9492 1.2904 0.5844 O 0 0 0 0 0 0 2.3322 1.8248 -1.9466 C 0 0 0 0 0 0 3.3056 0.8867 -2.3475 C 0 0 0 0 0 0 3.5147 0.6463 -3.7217 C 0 0 0 0 0 0 2.7530 1.3499 -4.6776 C 0 0 0 0 0 0 1.7715 2.2788 -4.2746 C 0 0 0 0 0 0 1.5623 2.5197 -2.9008 C 0 0 0 0 0 0 3.0191 1.0435 -6.4230 S 0 0 0 0 0 0 3.6112 -0.2940 -6.5700 O 0 0 0 0 0 0 1.7909 1.4046 -7.1456 O 0 0 0 0 0 0 4.2364 2.2023 -6.8529 N 0 0 0 0 0 0 3.8675 3.6188 -7.0467 C 0 0 0 0 0 0 4.2820 4.4803 -5.8398 C 0 0 0 0 0 0 5.7683 4.2973 -5.5102 C 0 0 0 0 0 0 6.0687 2.8120 -5.2756 C 0 0 0 0 0 0 5.6457 1.9591 -6.4856 C 0 0 0 0 0 0 -2.2605 -1.7752 4.3772 H 0 0 0 0 0 0 -0.2553 -0.3134 4.5596 H 0 0 0 0 0 0 0.8793 0.4999 2.5158 H 0 0 0 0 0 0 -3.1217 -2.4291 2.1475 H 0 0 0 0 0 0 -2.5245 -2.7874 -0.2435 H 0 0 0 0 0 0 -3.0355 -1.1386 -0.5316 H 0 0 0 0 0 0 -0.3586 -2.3952 -1.2951 H 0 0 0 0 0 0 -1.6007 -1.8356 -2.3924 H 0 0 0 0 0 0 -1.2745 0.4854 -1.5812 H 0 0 0 0 0 0 0.2026 -0.1482 -2.2600 H 0 0 0 0 0 0 0.0657 1.8546 0.8808 H 0 0 0 0 0 0 3.8818 0.3566 -1.6023 H 0 0 0 0 0 0 4.2537 -0.0703 -4.0511 H 0 0 0 0 0 0 1.1896 2.7990 -5.0222 H 0 0 0 0 0 0 0.8163 3.2272 -2.5672 H 0 0 0 0 0 0 4.3621 3.9827 -7.9481 H 0 0 0 0 0 0 2.7966 3.7092 -7.2331 H 0 0 0 0 0 0 3.6793 4.2223 -4.9696 H 0 0 0 0 0 0 4.0756 5.5305 -6.0499 H 0 0 0 0 0 0 6.0348 4.8809 -4.6285 H 0 0 0 0 0 0 6.3788 4.6732 -6.3324 H 0 0 0 0 0 0 5.5539 2.4713 -4.3779 H 0 0 0 0 0 0 7.1338 2.6751 -5.0841 H 0 0 0 0 0 0 5.8069 0.8994 -6.2834 H 0 0 0 0 0 0 6.2717 2.2006 -7.3454 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 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 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00920900 > 10_R_12_4_9_11 > -15.4128 > 8.08676e-05 > 1 > 10_R_12_4_9_11 > 12_R_13_10_41 > 10_R_12_4_9_11 > 12_R_13_10_41 > ZINC00920900-324 $$$$ ZINC00920975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 10.1970 -7.6216 0.1678 C 0 0 0 0 0 0 9.0641 -6.6203 0.4379 C 0 0 0 0 0 0 9.0283 -6.1833 1.9091 C 0 0 0 0 0 0 7.9048 -5.1671 2.1732 C 0 0 0 0 0 0 6.5966 -5.6703 1.7103 N 0 0 0 0 0 0 6.5598 -6.1916 0.3298 C 0 0 0 0 0 0 7.6905 -7.2023 0.0757 C 0 0 0 0 0 0 5.1648 -4.9308 2.3440 S 0 0 0 0 0 0 5.3923 -4.6791 3.7744 O 0 0 0 0 0 0 4.0164 -5.7284 1.8901 O 0 0 0 0 0 0 5.1310 -3.3547 1.4910 C 0 0 0 0 0 0 4.4587 -3.2448 0.2563 C 0 0 0 0 0 0 4.4382 -2.0062 -0.4183 C 0 0 0 0 0 0 5.0908 -0.8923 0.1485 C 0 0 0 0 0 0 5.7543 -0.9987 1.3881 C 0 0 0 0 0 0 5.7753 -2.2378 2.0626 C 0 0 0 0 0 0 5.0350 0.6816 -0.7048 S 0 0 0 0 0 0 5.7028 0.5391 -2.0047 O 0 0 0 0 0 0 5.4228 1.7421 0.2358 O 0 0 0 0 0 0 3.3680 0.8741 -1.0267 N 0 0 1 0 0 0 2.4481 1.1193 0.0826 C 0 0 0 0 0 0 1.1667 1.7861 -0.3864 C 0 0 0 0 0 0 1.2394 3.0951 -0.9088 C 0 0 0 0 0 0 0.0779 3.7482 -1.3577 C 0 0 0 0 0 0 -1.1634 3.0922 -1.2849 C 0 0 0 0 0 0 -1.2434 1.7868 -0.7636 C 0 0 0 0 0 0 -0.0794 1.1166 -0.3074 C 0 0 0 0 0 0 -0.0930 -0.1617 0.2117 O 0 0 0 0 0 0 -1.3329 -0.8505 0.2854 C 0 0 0 0 0 0 10.0762 -8.5293 0.7604 H 0 0 0 0 0 0 10.2234 -7.9125 -0.8828 H 0 0 0 0 0 0 11.1689 -7.1923 0.4130 H 0 0 0 0 0 0 9.2403 -5.7389 -0.1807 H 0 0 0 0 0 0 9.9863 -5.7480 2.1962 H 0 0 0 0 0 0 8.8834 -7.0535 2.5514 H 0 0 0 0 0 0 8.1210 -4.2226 1.6729 H 0 0 0 0 0 0 7.8571 -4.9536 3.2421 H 0 0 0 0 0 0 5.5984 -6.6739 0.1467 H 0 0 0 0 0 0 6.6315 -5.3572 -0.3686 H 0 0 0 0 0 0 7.6752 -7.5084 -0.9711 H 0 0 0 0 0 0 7.5037 -8.1045 0.6606 H 0 0 0 0 0 0 3.9623 -4.1094 -0.1609 H 0 0 0 0 0 0 3.9263 -1.8980 -1.3641 H 0 0 0 0 0 0 6.2399 -0.1316 1.8131 H 0 0 0 0 0 0 6.2768 -2.3401 3.0145 H 0 0 0 0 0 0 3.2073 1.4860 -1.8237 H 0 0 0 0 0 0 2.9206 1.7830 0.8084 H 0 0 0 0 0 0 2.2571 0.1829 0.6065 H 0 0 0 0 0 0 2.1914 3.6044 -0.9610 H 0 0 0 0 0 0 0.1389 4.7513 -1.7554 H 0 0 0 0 0 0 -2.0578 3.5914 -1.6284 H 0 0 0 0 0 0 -2.2160 1.3213 -0.7255 H 0 0 0 0 0 0 -1.7734 -0.9861 -0.7033 H 0 0 0 0 0 0 -1.1689 -1.8407 0.7105 H 0 0 0 0 0 0 -2.0414 -0.3291 0.9303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00920975 > -8.53442 > 7.32397e-05 > 1 > 20_R_17_21_46 > 20_R_17_21_46 > ZINC00920975-325 $$$$ ZINC00921016 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.8844 6.5535 2.4023 C 0 0 0 0 0 0 9.5388 5.7830 1.2460 C 0 0 0 0 0 0 9.3705 4.2638 1.4088 C 0 0 0 0 0 0 10.0166 3.4926 0.2433 C 0 0 0 0 0 0 9.5217 3.9708 -1.0619 N 0 0 0 0 0 0 9.6150 5.4281 -1.2737 C 0 0 0 0 0 0 8.9674 6.2095 -0.1157 C 0 0 0 0 0 0 8.3390 3.0444 -1.9299 S 0 0 0 0 0 0 8.6573 1.6235 -1.7284 O 0 0 0 0 0 0 8.2435 3.6089 -3.2840 O 0 0 0 0 0 0 6.8122 3.4057 -1.0641 C 0 0 0 0 0 0 6.0192 4.4967 -1.4757 C 0 0 0 0 0 0 4.8212 4.7867 -0.7902 C 0 0 0 0 0 0 4.4247 3.9757 0.2929 C 0 0 0 0 0 0 5.2126 2.8794 0.6999 C 0 0 0 0 0 0 6.4105 2.5898 0.0136 C 0 0 0 0 0 0 2.8924 4.3388 1.1461 S 0 0 0 0 0 0 2.6507 5.7846 1.0520 O 0 0 0 0 0 0 2.8889 3.6445 2.4416 O 0 0 0 0 0 0 1.7290 3.5775 0.1473 N 0 0 2 0 0 0 1.6162 2.1216 0.1220 C 0 0 1 0 0 0 2.5428 1.6864 0.4990 H 0 0 0 0 0 0 0.4775 1.6980 1.0679 C 0 0 0 0 0 0 0.0390 0.2516 0.8304 C 0 0 0 0 0 0 -0.4687 0.0682 -0.6035 C 0 0 0 0 0 0 0.4872 0.6280 -1.6448 C 0 0 0 0 0 0 1.4626 1.6015 -1.3069 C 0 0 0 0 0 0 2.3425 2.0710 -2.3091 C 0 0 0 0 0 0 2.2415 1.6011 -3.6317 C 0 0 0 0 0 0 1.2609 0.6502 -3.9651 C 0 0 0 0 0 0 0.3886 0.1647 -2.9737 C 0 0 0 0 0 0 9.3134 6.2629 3.3619 H 0 0 0 0 0 0 9.0306 7.6285 2.2919 H 0 0 0 0 0 0 7.8106 6.3682 2.4496 H 0 0 0 0 0 0 10.6063 6.0100 1.2535 H 0 0 0 0 0 0 8.3123 4.0141 1.4795 H 0 0 0 0 0 0 9.8200 3.9384 2.3480 H 0 0 0 0 0 0 9.8384 2.4215 0.3462 H 0 0 0 0 0 0 11.0992 3.6221 0.2694 H 0 0 0 0 0 0 10.6686 5.6969 -1.3572 H 0 0 0 0 0 0 9.1575 5.7023 -2.2251 H 0 0 0 0 0 0 7.8877 6.0639 -0.1258 H 0 0 0 0 0 0 9.1286 7.2775 -0.2685 H 0 0 0 0 0 0 6.3409 5.1051 -2.3092 H 0 0 0 0 0 0 4.2056 5.6247 -1.0856 H 0 0 0 0 0 0 4.8935 2.2682 1.5322 H 0 0 0 0 0 0 7.0274 1.7524 0.3073 H 0 0 0 0 0 0 1.6325 4.0217 -0.7629 H 0 0 0 0 0 0 -0.3881 2.3432 0.9090 H 0 0 0 0 0 0 0.7779 1.8446 2.1063 H 0 0 0 0 0 0 0.8858 -0.4129 1.0067 H 0 0 0 0 0 0 -0.7360 -0.0346 1.5419 H 0 0 0 0 0 0 -0.6462 -0.9903 -0.7987 H 0 0 0 0 0 0 -1.4281 0.5732 -0.7234 H 0 0 0 0 0 0 3.1110 2.7896 -2.0700 H 0 0 0 0 0 0 2.9191 1.9658 -4.3904 H 0 0 0 0 0 0 1.1816 0.2875 -4.9799 H 0 0 0 0 0 0 -0.3575 -0.5707 -3.2384 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 7 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00921016 > 21_S_20_27_23_22 > -14.9195 > 8.58985e-05 > 1 > 20_S_17_21_48 > 21_S_20_27_23_22 > 20_S_17_21_48 > 21_S_20_27_23_22 > ZINC00921016-326 $$$$ ZINC00921020 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -11.1086 3.8637 3.1446 C 0 0 0 0 0 0 -9.6195 3.7629 2.7820 C 0 0 0 0 0 0 -9.4142 3.2084 1.3653 C 0 0 0 0 0 0 -7.9233 3.1254 0.9975 C 0 0 0 0 0 0 -7.1554 2.3709 2.0075 N 0 0 0 0 0 0 -7.3589 2.7821 3.4106 C 0 0 0 0 0 0 -8.8529 2.8668 3.7648 C 0 0 0 0 0 0 -5.6089 1.7374 1.5552 S 0 0 0 0 0 0 -5.7235 1.2231 0.1830 O 0 0 0 0 0 0 -5.1449 0.8736 2.6503 O 0 0 0 0 0 0 -4.5806 3.2048 1.5227 C 0 0 0 0 0 0 -3.9085 3.6105 2.6941 C 0 0 0 0 0 0 -3.0981 4.7648 2.6691 C 0 0 0 0 0 0 -2.9665 5.4978 1.4719 C 0 0 0 0 0 0 -3.6384 5.0930 0.3000 C 0 0 0 0 0 0 -4.4486 3.9384 0.3255 C 0 0 0 0 0 0 -1.9070 6.9414 1.4420 S 0 0 0 0 0 0 -1.9896 7.5966 2.7539 O 0 0 0 0 0 0 -2.1408 7.6861 0.1966 O 0 0 0 0 0 0 -0.3514 6.2390 1.3371 N 0 0 2 0 0 0 0.0604 5.5787 0.1043 C 0 0 1 0 0 0 -0.7833 5.4878 -0.5820 H 0 0 0 0 0 0 1.2275 6.3525 -0.5589 C 0 0 0 0 0 0 2.5171 5.5241 -0.3443 C 0 0 0 0 0 0 2.0132 4.1939 0.1448 C 0 0 0 0 0 0 0.6464 4.2244 0.3906 C 0 0 0 0 0 0 -0.0371 3.0883 0.8600 C 0 0 0 0 0 0 0.7032 1.9052 1.0758 C 0 0 0 0 0 0 2.0960 1.8746 0.8256 C 0 0 0 0 0 0 2.7664 3.0256 0.3554 C 0 0 0 0 0 0 -11.5921 2.8864 3.1186 H 0 0 0 0 0 0 -11.2433 4.2738 4.1460 H 0 0 0 0 0 0 -11.6400 4.5152 2.4501 H 0 0 0 0 0 0 -9.1946 4.7670 2.8255 H 0 0 0 0 0 0 -9.9334 3.8330 0.6373 H 0 0 0 0 0 0 -9.8589 2.2148 1.2876 H 0 0 0 0 0 0 -7.4994 4.1254 0.9006 H 0 0 0 0 0 0 -7.8197 2.6435 0.0242 H 0 0 0 0 0 0 -6.8720 2.0672 4.0755 H 0 0 0 0 0 0 -6.8743 3.7451 3.5742 H 0 0 0 0 0 0 -8.9640 3.2428 4.7826 H 0 0 0 0 0 0 -9.2801 1.8625 3.7620 H 0 0 0 0 0 0 -4.0188 3.0319 3.6004 H 0 0 0 0 0 0 -2.5765 5.0927 3.5571 H 0 0 0 0 0 0 -3.5250 5.6658 -0.6096 H 0 0 0 0 0 0 -4.9671 3.6076 -0.5634 H 0 0 0 0 0 0 -0.1063 5.7199 2.1774 H 0 0 0 0 0 0 1.0318 6.4008 -1.6308 H 0 0 0 0 0 0 1.3211 7.3840 -0.2162 H 0 0 0 0 0 0 3.1490 5.9731 0.4226 H 0 0 0 0 0 0 3.0986 5.4197 -1.2608 H 0 0 0 0 0 0 -1.1004 3.1134 1.0457 H 0 0 0 0 0 0 0.2033 1.0159 1.4324 H 0 0 0 0 0 0 2.6510 0.9630 0.9942 H 0 0 0 0 0 0 3.8296 3.0066 0.1635 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 47 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 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00921020 > 21_S_20_26_23_22 > -6.59422 > 7.21725e-05 > 1 > 20_S_17_21_47 > 21_S_20_26_23_22 > 20_S_17_21_47 > 21_S_20_26_23_22 > ZINC00921020-327 $$$$ ZINC00921140 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.6024 1.0425 2.7533 C 0 0 0 0 0 0 4.1867 1.4731 1.4188 C 0 0 0 0 0 0 5.5193 1.9362 1.3769 C 0 0 0 0 0 0 6.0964 2.3447 0.1602 C 0 0 0 0 0 0 5.3435 2.2923 -1.0262 C 0 0 0 0 0 0 4.0148 1.8307 -0.9939 C 0 0 0 0 0 0 3.4274 1.4177 0.2217 C 0 0 0 0 0 0 1.9854 0.9354 0.2047 C 0 0 0 0 0 0 0.9958 2.0905 0.4101 C 0 0 0 0 0 0 -0.3846 1.6038 0.3649 N 0 0 2 0 0 0 -1.6405 2.7657 0.3831 S 0 0 0 0 0 0 -2.9000 2.0166 0.4731 O 0 0 0 0 0 0 -1.2787 3.7715 1.3913 O 0 0 0 0 0 0 -1.5211 3.5036 -1.2447 C 0 0 0 0 0 0 -1.2692 4.8845 -1.3793 C 0 0 0 0 0 0 -1.1576 5.4492 -2.6675 C 0 0 0 0 0 0 -1.2986 4.6271 -3.8048 C 0 0 0 0 0 0 -1.5428 3.2448 -3.6688 C 0 0 0 0 0 0 -1.6539 2.6801 -2.3809 C 0 0 0 0 0 0 -1.1612 5.3459 -5.4406 S 0 0 0 0 0 0 -0.3697 6.5805 -5.3384 O 0 0 0 0 0 0 -0.7899 4.2834 -6.3867 O 0 0 0 0 0 0 -2.7948 5.8036 -5.7800 N 0 0 0 0 0 0 -3.7541 4.7875 -6.2464 C 0 0 0 0 0 0 -4.2080 5.0844 -7.6841 C 0 0 0 0 0 0 -5.3413 6.1160 -7.7761 C 0 0 0 0 0 0 -4.9833 7.4943 -7.2023 C 0 0 0 0 0 0 -4.7259 7.4692 -5.6867 C 0 0 0 0 0 0 -3.2758 7.1156 -5.3021 C 0 0 0 0 0 0 3.4149 -0.0313 2.7579 H 0 0 0 0 0 0 4.2845 1.2639 3.5746 H 0 0 0 0 0 0 2.6664 1.5624 2.9558 H 0 0 0 0 0 0 6.1102 1.9820 2.2803 H 0 0 0 0 0 0 7.1170 2.6983 0.1378 H 0 0 0 0 0 0 5.7850 2.6063 -1.9611 H 0 0 0 0 0 0 3.4466 1.7968 -1.9124 H 0 0 0 0 0 0 1.8391 0.1618 0.9580 H 0 0 0 0 0 0 1.7916 0.4511 -0.7535 H 0 0 0 0 0 0 1.1402 2.8454 -0.3639 H 0 0 0 0 0 0 1.1707 2.5853 1.3667 H 0 0 0 0 0 0 -0.5754 0.9232 1.0982 H 0 0 0 0 0 0 -1.1604 5.4996 -0.4972 H 0 0 0 0 0 0 -0.9614 6.5046 -2.7925 H 0 0 0 0 0 0 -1.6391 2.6294 -4.5518 H 0 0 0 0 0 0 -1.8383 1.6232 -2.2510 H 0 0 0 0 0 0 -3.2660 3.8125 -6.2368 H 0 0 0 0 0 0 -4.5941 4.6990 -5.5575 H 0 0 0 0 0 0 -4.5601 4.1558 -8.1347 H 0 0 0 0 0 0 -3.3549 5.3992 -8.2875 H 0 0 0 0 0 0 -6.2295 5.7296 -7.2748 H 0 0 0 0 0 0 -5.6193 6.2337 -8.8242 H 0 0 0 0 0 0 -5.8171 8.1685 -7.4015 H 0 0 0 0 0 0 -4.1248 7.9163 -7.7271 H 0 0 0 0 0 0 -5.4404 6.8190 -5.1813 H 0 0 0 0 0 0 -4.9270 8.4672 -5.2952 H 0 0 0 0 0 0 -3.1742 7.1470 -4.2171 H 0 0 0 0 0 0 -2.6044 7.8848 -5.6876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00921140 > -6.50656 > 7.93992e-05 > 1 > 10_R_11_9_41 > 10_R_11_9_41 > ZINC00921140-328 $$$$ ZINC00922571 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.7401 -1.3760 3.5017 C 0 0 0 0 0 0 -0.6170 -0.5333 3.5826 C 0 0 0 0 0 0 0.0074 -0.0806 2.4054 C 0 0 0 0 0 0 -0.4876 -0.4584 1.1367 C 0 0 0 0 0 0 -1.6076 -1.3257 1.0599 C 0 0 0 0 0 0 -2.2310 -1.7726 2.2440 C 0 0 0 0 0 0 -2.1589 -1.7887 -0.2783 C 0 0 0 0 0 0 -1.1329 -1.6752 -1.4103 C 0 0 0 0 0 0 -0.5019 -0.2814 -1.4311 C 0 0 0 0 0 0 0.2257 0.0523 -0.1133 C 0 0 1 0 0 0 1.1949 -0.4501 -0.1225 H 0 0 0 0 0 0 0.4289 1.4987 -0.0362 N 0 0 2 0 0 0 1.9971 2.1408 -0.2766 S 0 0 0 0 0 0 1.8933 3.5923 -0.0795 O 0 0 0 0 0 0 2.9280 1.3321 0.5228 O 0 0 0 0 0 0 2.2883 1.8169 -2.0127 C 0 0 0 0 0 0 3.2686 0.8821 -2.4045 C 0 0 0 0 0 0 3.4696 0.6191 -3.7759 C 0 0 0 0 0 0 2.6912 1.2950 -4.7387 C 0 0 0 0 0 0 1.7057 2.2236 -4.3444 C 0 0 0 0 0 0 1.5046 2.4871 -2.9734 C 0 0 0 0 0 0 2.9462 0.9577 -6.4813 S 0 0 0 0 0 0 3.5658 -0.3688 -6.6119 O 0 0 0 0 0 0 1.7134 1.2982 -7.2058 O 0 0 0 0 0 0 4.1384 2.1215 -6.9304 N 0 0 0 0 0 0 3.7941 3.5366 -7.0888 C 0 0 0 0 0 0 5.0016 4.3000 -6.5389 C 0 0 0 0 0 0 6.1662 3.3352 -6.7485 C 0 0 0 0 0 0 5.5367 1.9585 -6.5288 C 0 0 0 0 0 0 -2.2205 -1.7248 4.4044 H 0 0 0 0 0 0 -0.2308 -0.2374 4.5473 H 0 0 0 0 0 0 0.8806 0.5528 2.4818 H 0 0 0 0 0 0 -3.0892 -2.4271 2.1924 H 0 0 0 0 0 0 -2.5042 -2.8203 -0.1961 H 0 0 0 0 0 0 -3.0360 -1.1827 -0.5092 H 0 0 0 0 0 0 -0.3502 -2.4219 -1.2696 H 0 0 0 0 0 0 -1.6061 -1.8956 -2.3676 H 0 0 0 0 0 0 -1.3008 0.4427 -1.5989 H 0 0 0 0 0 0 0.1787 -0.1858 -2.2771 H 0 0 0 0 0 0 0.0404 1.8696 0.8292 H 0 0 0 0 0 0 3.8556 0.3711 -1.6545 H 0 0 0 0 0 0 4.2118 -0.0979 -4.0973 H 0 0 0 0 0 0 1.1095 2.7222 -5.0953 H 0 0 0 0 0 0 0.7535 3.1924 -2.6465 H 0 0 0 0 0 0 3.6391 3.7416 -8.1490 H 0 0 0 0 0 0 2.8730 3.7864 -6.5614 H 0 0 0 0 0 0 4.8653 4.4891 -5.4732 H 0 0 0 0 0 0 5.1530 5.2606 -7.0327 H 0 0 0 0 0 0 7.0055 3.5287 -6.0797 H 0 0 0 0 0 0 6.5301 3.4130 -7.7742 H 0 0 0 0 0 0 5.5839 1.6764 -5.4768 H 0 0 0 0 0 0 6.0168 1.1724 -7.1138 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 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 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 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00922571 > 10_R_12_4_9_11 > -7.91718 > 6.42803e-05 > 1 > 10_R_12_4_9_11 > 12_R_13_10_40 > 10_R_12_4_9_11 > 12_R_13_10_40 > ZINC00922571-329 $$$$ ZINC00922879 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.1657 -5.6165 1.0268 C 0 0 0 0 0 0 -0.3388 -5.6661 -0.1889 N 0 0 1 0 0 0 -1.0853 -5.6485 -1.4576 C 0 0 0 0 0 0 -2.0355 -6.8222 -1.6261 C 0 0 0 0 0 0 -1.5605 -8.1407 -1.4639 C 0 0 0 0 0 0 -2.4352 -9.2335 -1.6192 C 0 0 0 0 0 0 -3.7884 -9.0118 -1.9398 C 0 0 0 0 0 0 -4.2662 -7.6972 -2.1052 C 0 0 0 0 0 0 -3.3916 -6.6037 -1.9495 C 0 0 0 0 0 0 1.1894 -4.8600 -0.1483 S 0 0 0 0 0 0 1.9048 -5.2002 -1.3863 O 0 0 0 0 0 0 1.7916 -5.1200 1.1671 O 0 0 0 0 0 0 0.7273 -3.1296 -0.2228 C 0 0 0 0 0 0 0.4785 -2.4227 0.9719 C 0 0 0 0 0 0 0.1151 -1.0607 0.9144 C 0 0 0 0 0 0 0.0082 -0.4209 -0.3374 C 0 0 0 0 0 0 0.2574 -1.1271 -1.5323 C 0 0 0 0 0 0 0.6220 -2.4885 -1.4746 C 0 0 0 0 0 0 -0.4338 1.3130 -0.4080 S 0 0 0 0 0 0 -0.8724 1.6401 -1.7720 O 0 0 0 0 0 0 -1.2733 1.6158 0.7587 O 0 0 0 0 0 0 1.0717 2.0941 -0.1435 N 0 0 2 0 0 0 2.1379 2.0257 -1.1438 C 0 0 0 0 0 0 3.2501 1.0641 -0.6807 C 0 0 0 0 0 0 4.4071 1.0295 -1.6916 C 0 0 0 0 0 0 4.9653 2.4386 -1.9504 C 0 0 0 0 0 0 3.8563 3.4008 -2.4073 C 0 0 0 0 0 0 2.6957 3.4367 -1.4000 C 0 0 0 0 0 0 -1.6297 -4.6365 1.1363 H 0 0 0 0 0 0 -1.9497 -6.3737 1.0014 H 0 0 0 0 0 0 -0.5549 -5.8114 1.9091 H 0 0 0 0 0 0 -1.6224 -4.7037 -1.5476 H 0 0 0 0 0 0 -0.3848 -5.6851 -2.2930 H 0 0 0 0 0 0 -0.5222 -8.3113 -1.2146 H 0 0 0 0 0 0 -2.0667 -10.2412 -1.4919 H 0 0 0 0 0 0 -4.4592 -9.8503 -2.0596 H 0 0 0 0 0 0 -5.3043 -7.5284 -2.3525 H 0 0 0 0 0 0 -3.7690 -5.5999 -2.0792 H 0 0 0 0 0 0 0.5703 -2.9302 1.9219 H 0 0 0 0 0 0 -0.0833 -0.5031 1.8188 H 0 0 0 0 0 0 0.1728 -0.6180 -2.4822 H 0 0 0 0 0 0 0.8256 -3.0432 -2.3797 H 0 0 0 0 0 0 1.3718 2.0337 0.8268 H 0 0 0 0 0 0 1.7160 1.6558 -2.0806 H 0 0 0 0 0 0 3.6349 1.3771 0.2911 H 0 0 0 0 0 0 2.8579 0.0556 -0.5481 H 0 0 0 0 0 0 4.0598 0.5955 -2.6304 H 0 0 0 0 0 0 5.2009 0.3765 -1.3267 H 0 0 0 0 0 0 5.7531 2.3947 -2.7037 H 0 0 0 0 0 0 5.4313 2.8219 -1.0414 H 0 0 0 0 0 0 3.4812 3.0910 -3.3838 H 0 0 0 0 0 0 4.2637 4.4038 -2.5396 H 0 0 0 0 0 0 1.9039 4.0876 -1.7749 H 0 0 0 0 0 0 3.0412 3.8797 -0.4648 H 0 0 0 0 0 0 1 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 10 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00922879 > -11.8729 > 8.28459e-05 > 1 > 2_S_10_3_1 > 22_S_19_23_43 > 2_S_10_3_1 > 22_S_19_23_43 > ZINC00922879-330 $$$$ ZINC00923110 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.9049 -3.1226 -11.8872 C 0 0 0 0 0 0 0.6651 -2.8871 -11.0229 C 0 0 0 0 0 0 1.0905 -2.4327 -9.7464 O 0 0 0 0 0 0 0.1310 -2.1345 -8.8036 C 0 0 0 0 0 0 -1.2650 -2.2857 -9.0084 C 0 0 0 0 0 0 -2.1785 -1.9574 -7.9866 C 0 0 0 0 0 0 -1.7012 -1.4755 -6.7532 C 0 0 0 0 0 0 -0.3206 -1.3208 -6.5406 C 0 0 0 0 0 0 0.5910 -1.6498 -7.5619 C 0 0 0 0 0 0 0.0979 -0.8067 -5.2363 C 0 0 0 0 0 0 -0.7895 -0.4830 -4.2679 C 0 0 0 0 0 0 -2.2319 -0.7022 -4.4827 C 0 0 0 0 0 0 -3.0977 -0.5464 -3.6248 O 0 0 0 0 0 0 -2.5912 -1.1462 -5.7033 N 0 0 0 0 0 0 -3.5780 -1.2743 -5.8529 H 0 0 0 0 0 0 -0.3297 0.0479 -2.9150 C 0 0 0 0 0 0 -0.5501 1.4832 -2.6164 N 0 0 1 0 0 0 -0.9110 1.8291 -1.2223 C 0 0 0 0 0 0 0.0415 1.2069 -0.1740 C 0 0 0 0 0 0 -0.3578 1.6424 1.2449 C 0 0 0 0 0 0 -1.8226 1.2809 1.5461 C 0 0 0 0 0 0 -2.7752 1.8789 0.4963 C 0 0 0 0 0 0 -2.3776 1.4564 -0.9277 C 0 0 0 0 0 0 0.2466 2.6997 -3.5758 S 0 0 0 0 0 0 0.3386 2.2122 -4.9592 O 0 0 0 0 0 0 -0.3965 3.9896 -3.2839 O 0 0 0 0 0 0 1.8992 2.7262 -2.8841 C 0 0 0 0 0 0 2.2151 3.6419 -1.8609 C 0 0 0 0 0 0 3.5120 3.6510 -1.3088 C 0 0 0 0 0 0 4.4861 2.7497 -1.7854 C 0 0 0 0 0 0 4.1685 1.8411 -2.8159 C 0 0 0 0 0 0 2.8719 1.8299 -3.3687 C 0 0 0 0 0 0 1.6278 -3.4737 -12.8811 H 0 0 0 0 0 0 2.4787 -2.2030 -12.0035 H 0 0 0 0 0 0 2.5579 -3.8701 -11.4364 H 0 0 0 0 0 0 0.1022 -3.8170 -10.9281 H 0 0 0 0 0 0 0.0230 -2.1435 -11.4978 H 0 0 0 0 0 0 -1.6618 -2.6522 -9.9424 H 0 0 0 0 0 0 -3.2379 -2.0781 -8.1585 H 0 0 0 0 0 0 1.6518 -1.5272 -7.4015 H 0 0 0 0 0 0 1.1543 -0.6574 -5.0788 H 0 0 0 0 0 0 0.7321 -0.1638 -2.7933 H 0 0 0 0 0 0 -0.8320 -0.5688 -2.1706 H 0 0 0 0 0 0 -0.8431 2.9126 -1.1174 H 0 0 0 0 0 0 0.0197 0.1185 -0.2170 H 0 0 0 0 0 0 1.0721 1.5017 -0.3688 H 0 0 0 0 0 0 0.2995 1.1722 1.9771 H 0 0 0 0 0 0 -0.2166 2.7190 1.3508 H 0 0 0 0 0 0 -2.0971 1.6350 2.5406 H 0 0 0 0 0 0 -1.9360 0.1959 1.5645 H 0 0 0 0 0 0 -2.7649 2.9673 0.5685 H 0 0 0 0 0 0 -3.8002 1.5676 0.7009 H 0 0 0 0 0 0 -3.0349 1.9381 -1.6533 H 0 0 0 0 0 0 -2.5383 0.3844 -1.0405 H 0 0 0 0 0 0 1.4589 4.3276 -1.5065 H 0 0 0 0 0 0 3.7593 4.3507 -0.5232 H 0 0 0 0 0 0 5.4815 2.7599 -1.3636 H 0 0 0 0 0 0 4.9195 1.1572 -3.1849 H 0 0 0 0 0 0 2.6151 1.1454 -4.1637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00923110 > 12.9188 > 6.75998e-05 > 1 > 17_S_24_18_16 > 17_S_24_18_16 > ZINC00923110-331 $$$$ ZINC00923110 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.9164 -3.8211 -11.6043 C 0 0 0 0 0 0 0.7050 -3.2184 -10.8913 C 0 0 0 0 0 0 1.1059 -2.8252 -9.5868 O 0 0 0 0 0 0 0.1700 -2.2414 -8.7637 C 0 0 0 0 0 0 -1.1830 -2.0207 -9.1184 C 0 0 0 0 0 0 -2.0658 -1.4154 -8.2033 C 0 0 0 0 0 0 -1.6339 -1.0142 -6.9256 C 0 0 0 0 0 0 -0.2786 -1.2388 -6.5763 C 0 0 0 0 0 0 0.6101 -1.8457 -7.4869 C 0 0 0 0 0 0 0.1653 -0.8479 -5.2996 C 0 0 0 0 0 0 -0.7468 -0.2413 -4.4142 C 0 0 0 0 0 0 -2.0716 -0.0519 -4.8620 C 0 0 0 0 0 0 -2.9661 0.5578 -4.0435 O 0 0 0 0 0 0 -2.5045 -0.4422 -6.0729 N 0 0 0 0 0 0 -2.4823 1.1363 -3.4676 H 0 0 0 0 0 0 -0.2996 0.1493 -3.0100 C 0 0 0 0 0 0 -0.6594 1.5189 -2.5673 N 0 0 1 0 0 0 -0.9337 1.6854 -1.1174 C 0 0 0 0 0 0 0.1265 1.0155 -0.2090 C 0 0 0 0 0 0 -0.1913 1.2690 1.2727 C 0 0 0 0 0 0 -1.6048 0.7777 1.6278 C 0 0 0 0 0 0 -2.6654 1.4226 0.7196 C 0 0 0 0 0 0 -2.3523 1.1908 -0.7679 C 0 0 0 0 0 0 0.0180 2.8923 -3.4102 S 0 0 0 0 0 0 0.0294 2.5834 -4.8460 O 0 0 0 0 0 0 -0.6740 4.0912 -2.9150 O 0 0 0 0 0 0 1.7127 2.9292 -2.8310 C 0 0 0 0 0 0 2.0583 3.7298 -1.7244 C 0 0 0 0 0 0 3.3902 3.7433 -1.2631 C 0 0 0 0 0 0 4.3683 2.9628 -1.9133 C 0 0 0 0 0 0 4.0199 2.1714 -3.0271 C 0 0 0 0 0 0 2.6884 2.1554 -3.4895 C 0 0 0 0 0 0 1.6573 -4.1393 -12.6141 H 0 0 0 0 0 0 2.7257 -3.0946 -11.6780 H 0 0 0 0 0 0 2.2937 -4.6897 -11.0643 H 0 0 0 0 0 0 -0.0947 -3.9589 -10.8375 H 0 0 0 0 0 0 0.3393 -2.3578 -11.4537 H 0 0 0 0 0 0 -1.5693 -2.3054 -10.0847 H 0 0 0 0 0 0 -3.0964 -1.2452 -8.4724 H 0 0 0 0 0 0 1.6414 -2.0131 -7.2167 H 0 0 0 0 0 0 1.1902 -1.0138 -5.0065 H 0 0 0 0 0 0 0.7784 0.0196 -2.9124 H 0 0 0 0 0 0 -0.7567 -0.5878 -2.3502 H 0 0 0 0 0 0 -0.9189 2.7523 -0.8902 H 0 0 0 0 0 0 0.1635 -0.0620 -0.3668 H 0 0 0 0 0 0 1.1230 1.3939 -0.4349 H 0 0 0 0 0 0 0.5451 0.7684 1.9025 H 0 0 0 0 0 0 -0.1074 2.3349 1.4897 H 0 0 0 0 0 0 -1.8253 1.0019 2.6724 H 0 0 0 0 0 0 -1.6518 -0.3081 1.5313 H 0 0 0 0 0 0 -2.7139 2.4944 0.9183 H 0 0 0 0 0 0 -3.6523 1.0234 0.9569 H 0 0 0 0 0 0 -3.0914 1.7155 -1.3754 H 0 0 0 0 0 0 -2.4633 0.1304 -0.9963 H 0 0 0 0 0 0 1.2996 4.3259 -1.2378 H 0 0 0 0 0 0 3.6619 4.3555 -0.4149 H 0 0 0 0 0 0 5.3905 2.9780 -1.5616 H 0 0 0 0 0 0 4.7743 1.5831 -3.5300 H 0 0 0 0 0 0 2.4073 1.5620 -4.3478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00923110 > -26.4573 > 8.92742e-05 > 1 > 17_S_24_18_16 > 17_S_24_18_16 > ZINC00923110-332 $$$$ ZINC00923731 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.0675 -3.8337 6.3513 C 0 0 0 0 0 0 2.3419 -3.1058 5.3758 O 0 0 0 0 0 0 1.4346 -2.1970 5.7747 C 0 0 0 0 0 0 1.1942 -1.9502 6.9572 O 0 0 0 0 0 0 0.7501 -1.5150 4.6361 C 0 0 0 0 0 0 -0.2397 -0.5412 4.9110 C 0 0 0 0 0 0 -0.9057 0.1219 3.8605 C 0 0 0 0 0 0 -0.5791 -0.1835 2.5261 C 0 0 0 0 0 0 0.3973 -1.1540 2.2339 C 0 0 0 0 0 0 1.0610 -1.8173 3.2862 C 0 0 0 0 0 0 -1.4093 0.6729 1.1894 S 0 0 0 0 0 0 -2.6502 1.2681 1.7032 O 0 0 0 0 0 0 -1.4361 -0.2038 0.0086 O 0 0 0 0 0 0 -0.3187 1.9636 0.8244 N 0 0 2 0 0 0 0.7669 1.7431 -0.1547 C 0 0 0 0 0 0 0.4027 2.0922 -1.5989 C 0 0 0 0 0 0 1.1467 2.8324 -2.2381 O 0 0 0 0 0 0 -0.7296 1.5408 -2.0639 N 0 0 0 0 0 0 -1.3710 1.6616 -3.3255 C 0 0 0 0 0 0 -0.9239 2.5055 -4.3717 C 0 0 0 0 0 0 -1.6300 2.5621 -5.5893 C 0 0 0 0 0 0 -2.7866 1.7819 -5.7748 C 0 0 0 0 0 0 -3.2385 0.9437 -4.7387 C 0 0 0 0 0 0 -2.5337 0.8858 -3.5209 C 0 0 0 0 0 0 -0.3109 3.1991 1.6389 C 0 0 0 0 0 0 -0.2710 4.4685 0.7619 C 0 0 0 0 0 0 -0.3194 5.7354 1.6309 C 0 0 0 0 0 0 0.8158 5.7438 2.6689 C 0 0 0 0 0 0 0.7921 4.4725 3.5347 C 0 0 0 0 0 0 0.8418 3.2047 2.6667 C 0 0 0 0 0 0 3.6488 -3.1621 6.9846 H 0 0 0 0 0 0 2.3941 -4.4128 6.9845 H 0 0 0 0 0 0 3.7559 -4.5243 5.8645 H 0 0 0 0 0 0 -0.4942 -0.2997 5.9343 H 0 0 0 0 0 0 -1.6614 0.8656 4.0698 H 0 0 0 0 0 0 0.6289 -1.3867 1.2048 H 0 0 0 0 0 0 1.8078 -2.5601 3.0431 H 0 0 0 0 0 0 1.0723 0.6974 -0.1284 H 0 0 0 0 0 0 1.6525 2.3134 0.1206 H 0 0 0 0 0 0 -1.1897 0.9327 -1.3923 H 0 0 0 0 0 0 -0.0450 3.1226 -4.2682 H 0 0 0 0 0 0 -1.2812 3.2085 -6.3813 H 0 0 0 0 0 0 -3.3267 1.8279 -6.7095 H 0 0 0 0 0 0 -4.1270 0.3449 -4.8761 H 0 0 0 0 0 0 -2.8949 0.2381 -2.7343 H 0 0 0 0 0 0 -1.2465 3.2344 2.1993 H 0 0 0 0 0 0 0.6344 4.4955 0.1547 H 0 0 0 0 0 0 -1.1107 4.4681 0.0651 H 0 0 0 0 0 0 -1.2831 5.7933 2.1390 H 0 0 0 0 0 0 -0.2525 6.6211 0.9979 H 0 0 0 0 0 0 0.7331 6.6278 3.3027 H 0 0 0 0 0 0 1.7768 5.8216 2.1581 H 0 0 0 0 0 0 -0.1119 4.4625 4.1453 H 0 0 0 0 0 0 1.6323 4.4804 4.2299 H 0 0 0 0 0 0 0.7872 2.3258 3.3082 H 0 0 0 0 0 0 1.8097 3.1608 2.1683 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 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 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 25 1 0 0 0 15 16 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 44 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00923731 > -15.258 > 8.86481e-05 > 1 > 14_R_11_25_15 > 14_R_11_25_15 > ZINC00923731-333 $$$$ ZINC00924328 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.0137 3.0852 5.5180 C 0 0 0 0 0 0 -0.1680 2.5583 6.3015 C 0 0 0 0 0 0 -0.0011 1.7084 7.4023 C 0 0 0 0 0 0 -1.1726 1.2829 8.0425 C 0 0 0 0 0 0 -2.3875 1.6683 7.6240 N 0 0 0 0 0 0 -2.4171 2.4733 6.5725 C 0 0 0 0 0 0 -1.3845 2.9384 5.8868 N 0 0 0 0 0 0 -4.0071 2.9985 5.9788 S 0 0 0 0 0 0 -5.1112 2.3470 7.2768 C 0 0 0 0 0 0 -6.5850 2.6935 7.0856 C 0 0 0 0 0 0 -7.3704 2.4916 8.0086 O 0 0 0 0 0 0 -6.9325 3.2178 5.8972 N 0 0 0 0 0 0 -8.2076 3.6371 5.4354 C 0 0 0 0 0 0 -8.2395 4.5711 4.3763 C 0 0 0 0 0 0 -9.4707 5.0241 3.8622 C 0 0 0 0 0 0 -10.6749 4.5377 4.4047 C 0 0 0 0 0 0 -10.6574 3.5837 5.4387 C 0 0 0 0 0 0 -9.4262 3.1338 5.9551 C 0 0 0 0 0 0 -12.2413 5.1258 3.7629 S 0 0 0 0 0 0 -12.0191 5.6508 2.4074 O 0 0 0 0 0 0 -13.2612 4.0959 4.0098 O 0 0 0 0 0 0 -12.6119 6.4777 4.7864 N 0 0 0 0 0 0 -13.1305 6.2456 6.1496 C 0 0 0 0 0 0 -12.0408 6.4633 7.2157 C 0 0 0 0 0 0 -11.3754 7.8358 7.0605 C 0 0 0 0 0 0 -10.8159 7.9814 5.6405 C 0 0 0 0 0 0 -11.9141 7.7629 4.5839 C 0 0 0 0 0 0 0.7935 4.0688 5.1018 H 0 0 0 0 0 0 1.2485 2.4099 4.6954 H 0 0 0 0 0 0 1.8935 3.1760 6.1548 H 0 0 0 0 0 0 0.9729 1.3913 7.7454 H 0 0 0 0 0 0 -1.1338 0.6260 8.8989 H 0 0 0 0 0 0 -5.0163 1.2618 7.3187 H 0 0 0 0 0 0 -4.7892 2.7347 8.2438 H 0 0 0 0 0 0 -6.1459 3.3914 5.2865 H 0 0 0 0 0 0 -7.3215 4.9545 3.9545 H 0 0 0 0 0 0 -9.5020 5.7442 3.0575 H 0 0 0 0 0 0 -11.5900 3.2059 5.8319 H 0 0 0 0 0 0 -9.4392 2.3965 6.7445 H 0 0 0 0 0 0 -13.9598 6.9322 6.3232 H 0 0 0 0 0 0 -13.5485 5.2413 6.2293 H 0 0 0 0 0 0 -11.2853 5.6811 7.1461 H 0 0 0 0 0 0 -12.4773 6.3728 8.2110 H 0 0 0 0 0 0 -10.5782 7.9538 7.7950 H 0 0 0 0 0 0 -12.1031 8.6247 7.2553 H 0 0 0 0 0 0 -10.0054 7.2683 5.4914 H 0 0 0 0 0 0 -10.3761 8.9714 5.5145 H 0 0 0 0 0 0 -11.4937 7.8107 3.5787 H 0 0 0 0 0 0 -12.6493 8.5663 4.6424 H 0 0 0 0 0 0 1 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 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 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 27 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 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 > ZINC00924328 > -128.503 > 8.42551e-05 > 1 > ZINC00924328-334 $$$$ ZINC00925068 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.1150 -1.7771 -1.4237 C 0 0 0 0 0 0 3.1203 -2.2061 -0.3416 C 0 0 0 0 0 0 2.2159 -3.1502 -0.8879 O 0 0 0 0 0 0 1.2456 -3.6651 -0.1065 C 0 0 0 0 0 0 1.1004 -3.3615 1.0785 O 0 0 0 0 0 0 0.3745 -4.6388 -0.8261 C 0 0 0 0 0 0 0.6113 -4.9958 -2.1752 C 0 0 0 0 0 0 -0.2227 -5.9268 -2.8218 C 0 0 0 0 0 0 -1.3028 -6.5056 -2.1311 C 0 0 0 0 0 0 -1.5655 -6.1521 -0.7917 C 0 0 0 0 0 0 -0.7154 -5.2251 -0.1424 C 0 0 0 0 0 0 -2.6627 -6.7911 -0.1553 N 0 0 0 0 0 0 -3.3648 -6.4188 0.9292 C 0 0 0 0 0 0 -3.1576 -5.3942 1.5735 O 0 0 0 0 0 0 -4.5040 -7.3448 1.3570 C 0 0 0 0 0 0 -4.8341 -8.7315 0.2133 S 0 0 0 0 0 0 -6.1769 -9.4851 1.0745 C 0 0 0 0 0 0 -6.6848 -9.0732 2.2423 N 0 0 0 0 0 0 -7.7229 -9.9478 2.5480 N 0 0 0 0 0 0 -7.7673 -10.8267 1.5431 C 0 0 0 0 0 0 -6.8284 -10.5668 0.6218 N 0 0 0 0 0 0 -6.5819 -11.2811 -0.5676 C 0 0 0 0 0 0 -7.4088 -11.0826 -1.6925 C 0 0 0 0 0 0 -7.1667 -11.8021 -2.8786 C 0 0 0 0 0 0 -6.0984 -12.7205 -2.9441 C 0 0 0 0 0 0 -5.2744 -12.9192 -1.8169 C 0 0 0 0 0 0 -5.5148 -12.2009 -0.6299 C 0 0 0 0 0 0 -5.8397 -13.4951 -4.2200 C 0 0 0 0 0 0 -8.7319 -11.9621 1.4483 C 0 0 0 0 0 0 4.8245 -1.0490 -1.0306 H 0 0 0 0 0 0 4.6824 -2.6308 -1.7949 H 0 0 0 0 0 0 3.6007 -1.3205 -2.2695 H 0 0 0 0 0 0 2.5712 -1.3396 0.0303 H 0 0 0 0 0 0 3.6502 -2.6471 0.5041 H 0 0 0 0 0 0 1.4355 -4.5649 -2.7258 H 0 0 0 0 0 0 -0.0329 -6.1974 -3.8503 H 0 0 0 0 0 0 -1.9326 -7.2181 -2.6437 H 0 0 0 0 0 0 -0.8824 -4.9558 0.8910 H 0 0 0 0 0 0 -3.0224 -7.6221 -0.6022 H 0 0 0 0 0 0 -4.2668 -7.7411 2.3449 H 0 0 0 0 0 0 -5.4088 -6.7452 1.4633 H 0 0 0 0 0 0 -8.2267 -10.3775 -1.6503 H 0 0 0 0 0 0 -7.8037 -11.6444 -3.7372 H 0 0 0 0 0 0 -4.4547 -13.6224 -1.8574 H 0 0 0 0 0 0 -4.8785 -12.3565 0.2297 H 0 0 0 0 0 0 -6.3978 -14.4316 -4.2119 H 0 0 0 0 0 0 -6.1461 -12.9202 -5.0945 H 0 0 0 0 0 0 -4.7798 -13.7278 -4.3272 H 0 0 0 0 0 0 -8.1955 -12.9033 1.3288 H 0 0 0 0 0 0 -9.3358 -12.0188 2.3543 H 0 0 0 0 0 0 -9.3957 -11.8201 0.5959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 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 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 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 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00925068 > 0.360778 > 3.92604e-05 > 1 > ZINC00925068-335 $$$$ ZINC00925133 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.3605 15.7820 -3.2028 C 0 0 0 0 0 0 8.8148 14.6518 -2.4729 O 0 0 0 0 0 0 7.9747 13.5656 -2.3668 C 0 0 0 0 0 0 8.4514 12.4602 -1.6362 C 0 0 0 0 0 0 7.6621 11.3059 -1.4750 C 0 0 0 0 0 0 6.3766 11.2399 -2.0457 C 0 0 0 0 0 0 5.8898 12.3427 -2.7798 C 0 0 0 0 0 0 6.6812 13.4968 -2.9400 C 0 0 0 0 0 0 5.6458 10.1250 -1.8754 N 0 0 0 0 0 0 4.3050 9.8457 -2.3709 C 0 0 0 0 0 0 3.8072 8.4906 -1.9827 C 0 0 0 0 0 0 2.6251 7.9465 -2.2794 N 0 0 0 0 0 0 2.6354 6.6956 -1.7043 N 0 0 0 0 0 0 3.8240 6.5836 -1.1042 C 0 0 0 0 0 0 4.6103 7.6785 -1.2435 O 0 0 0 0 0 0 4.4736 5.2333 -0.1942 S 0 0 0 0 0 0 3.0058 4.1558 -0.2550 C 0 0 0 0 0 0 3.1501 2.8359 0.5163 C 0 0 0 0 0 0 3.9464 2.8100 1.4563 O 0 0 0 0 0 0 2.3812 1.7654 0.1587 N 0 0 0 0 0 0 1.1081 1.9755 -0.5576 C 0 0 0 0 0 0 -0.0418 1.2640 0.1624 C 0 0 0 0 0 0 0.2146 -0.2384 0.2655 C 0 0 0 0 0 0 1.6559 -0.5727 0.6065 C 0 0 0 0 0 0 2.6886 0.4061 0.5450 C 0 0 0 0 0 0 4.0184 -0.0143 0.8174 C 0 0 0 0 0 0 4.3055 -1.3435 1.1785 C 0 0 0 0 0 0 3.2711 -2.2894 1.2604 C 0 0 0 0 0 0 1.9521 -1.9036 0.9686 C 0 0 0 0 0 0 9.1336 16.5503 -3.1937 H 0 0 0 0 0 0 8.1596 15.5293 -4.2447 H 0 0 0 0 0 0 7.4637 16.2118 -2.7546 H 0 0 0 0 0 0 9.4360 12.5003 -1.1941 H 0 0 0 0 0 0 8.0578 10.4759 -0.9086 H 0 0 0 0 0 0 4.9089 12.3228 -3.2293 H 0 0 0 0 0 0 6.2708 14.3166 -3.5083 H 0 0 0 0 0 0 6.0428 9.3634 -1.3378 H 0 0 0 0 0 0 4.2929 9.9180 -3.4590 H 0 0 0 0 0 0 3.6084 10.5915 -1.9860 H 0 0 0 0 0 0 2.7999 3.9475 -1.3053 H 0 0 0 0 0 0 2.1574 4.7035 0.1559 H 0 0 0 0 0 0 1.2144 1.5868 -1.5714 H 0 0 0 0 0 0 0.8160 3.0196 -0.6590 H 0 0 0 0 0 0 -0.9936 1.4503 -0.3363 H 0 0 0 0 0 0 -0.1334 1.6796 1.1673 H 0 0 0 0 0 0 -0.0145 -0.7128 -0.6895 H 0 0 0 0 0 0 -0.4538 -0.6819 1.0046 H 0 0 0 0 0 0 4.8495 0.6724 0.7522 H 0 0 0 0 0 0 5.3238 -1.6350 1.3907 H 0 0 0 0 0 0 3.4905 -3.3104 1.5372 H 0 0 0 0 0 0 1.1633 -2.6403 1.0180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 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 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 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00925133 > 16.2709 > 6.92446e-05 > 1 > ZINC00925133-336 $$$$ ZINC00925367 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3880 -4.1495 0.2945 C 0 0 0 0 0 0 -0.2043 -2.6532 0.1481 C 0 0 0 0 0 0 -1.2405 -1.8603 -0.3842 C 0 0 0 0 0 0 -1.0674 -0.4698 -0.5236 C 0 0 0 0 0 0 0.1415 0.1418 -0.1346 C 0 0 0 0 0 0 1.1798 -0.6555 0.3964 C 0 0 0 0 0 0 1.0069 -2.0461 0.5362 C 0 0 0 0 0 0 0.2682 1.4729 -0.2783 N 0 0 0 0 0 0 1.4504 2.2879 -0.0465 C 0 0 0 0 0 0 1.1213 3.7463 -0.0309 C 0 0 0 0 0 0 0.9344 4.4853 -1.1283 N 0 0 0 0 0 0 0.6145 5.7605 -0.6754 N 0 0 0 0 0 0 0.6160 5.6961 0.6626 C 0 0 0 0 0 0 0.9249 4.4609 1.0879 N 0 0 0 0 0 0 1.0058 4.0002 2.4213 C 0 0 0 0 0 0 0.1152 3.0085 2.8818 C 0 0 0 0 0 0 0.2067 2.5305 4.2031 C 0 0 0 0 0 0 1.1921 3.0420 5.0839 C 0 0 0 0 0 0 2.0760 4.0337 4.6138 C 0 0 0 0 0 0 1.9891 4.5117 3.2925 C 0 0 0 0 0 0 1.3543 2.6319 6.3885 O 0 0 0 0 0 0 0.4597 1.6548 6.9000 C 0 0 0 0 0 0 0.2472 7.0389 1.7417 S 0 0 0 0 0 0 -0.0727 8.3158 0.4828 C 0 0 0 0 0 0 -0.4150 9.6765 1.0862 C 0 0 0 0 0 0 -0.4177 9.8901 2.2994 O 0 0 0 0 0 0 -0.7006 10.5857 0.1454 O 0 0 0 0 0 0 -1.0384 11.9028 0.5435 C 0 0 0 0 0 0 -0.0596 -4.6590 -0.6117 H 0 0 0 0 0 0 0.1922 -4.5334 1.1342 H 0 0 0 0 0 0 -1.4352 -4.3986 0.4687 H 0 0 0 0 0 0 -2.1725 -2.3134 -0.6893 H 0 0 0 0 0 0 -1.8747 0.1198 -0.9327 H 0 0 0 0 0 0 2.1189 -0.2205 0.7017 H 0 0 0 0 0 0 1.8106 -2.6433 0.9416 H 0 0 0 0 0 0 -0.4609 1.9595 -0.7838 H 0 0 0 0 0 0 1.9320 2.0130 0.8919 H 0 0 0 0 0 0 2.1741 2.1041 -0.8417 H 0 0 0 0 0 0 -0.6381 2.6037 2.2206 H 0 0 0 0 0 0 -0.4912 1.7688 4.5146 H 0 0 0 0 0 0 2.8286 4.4324 5.2782 H 0 0 0 0 0 0 2.6766 5.2738 2.9547 H 0 0 0 0 0 0 -0.5729 2.0053 6.8709 H 0 0 0 0 0 0 0.5390 0.7155 6.3510 H 0 0 0 0 0 0 0.7084 1.4495 7.9411 H 0 0 0 0 0 0 0.8073 8.4249 -0.1508 H 0 0 0 0 0 0 -0.8962 7.9939 -0.1546 H 0 0 0 0 0 0 -1.9289 11.9018 1.1737 H 0 0 0 0 0 0 -0.2201 12.3626 1.0994 H 0 0 0 0 0 0 -1.2420 12.5164 -0.3338 H 0 0 0 0 0 0 1 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 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 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 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00925367 > -0.939582 > 0.000146795 > 1 > ZINC00925367-337 $$$$ ZINC00925397 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.7145 -4.8126 0.5916 C 0 0 0 0 0 0 -0.3271 -3.9808 0.1023 O 0 0 0 0 0 0 -0.0917 -2.6265 0.0170 C 0 0 0 0 0 0 -1.1370 -1.8283 -0.4861 C 0 0 0 0 0 0 -0.9866 -0.4341 -0.6083 C 0 0 0 0 0 0 0.2182 0.1868 -0.2264 C 0 0 0 0 0 0 1.2718 -0.6053 0.2786 C 0 0 0 0 0 0 1.1197 -2.0002 0.3999 C 0 0 0 0 0 0 0.3265 1.5210 -0.3503 N 0 0 0 0 0 0 1.4981 2.3492 -0.1110 C 0 0 0 0 0 0 1.1490 3.8025 -0.0721 C 0 0 0 0 0 0 0.9530 4.5568 -1.1573 N 0 0 0 0 0 0 0.6163 5.8201 -0.6836 N 0 0 0 0 0 0 0.6179 5.7337 0.6532 C 0 0 0 0 0 0 0.9425 4.4957 1.0581 N 0 0 0 0 0 0 1.0284 4.0141 2.3835 C 0 0 0 0 0 0 0.1432 3.0109 2.8295 C 0 0 0 0 0 0 0.2396 2.5122 4.1428 C 0 0 0 0 0 0 1.2245 3.0139 5.0298 C 0 0 0 0 0 0 2.1030 4.0170 4.5739 C 0 0 0 0 0 0 2.0111 4.5161 3.2608 C 0 0 0 0 0 0 1.3912 2.5836 6.3272 O 0 0 0 0 0 0 0.4957 1.6016 6.8280 C 0 0 0 0 0 0 0.2321 7.0533 1.7546 S 0 0 0 0 0 0 -0.1073 8.3462 0.5174 C 0 0 0 0 0 0 -0.4678 9.6917 1.1436 C 0 0 0 0 0 0 -0.4696 9.8857 2.3602 O 0 0 0 0 0 0 -0.7700 10.6116 0.2185 O 0 0 0 0 0 0 -1.1262 11.9168 0.6389 C 0 0 0 0 0 0 0.3772 -5.8490 0.5912 H 0 0 0 0 0 0 1.6014 -4.7548 -0.0409 H 0 0 0 0 0 0 0.9830 -4.5540 1.6167 H 0 0 0 0 0 0 -2.0655 -2.2936 -0.7820 H 0 0 0 0 0 0 -1.8084 0.1488 -0.9972 H 0 0 0 0 0 0 2.2088 -0.1626 0.5789 H 0 0 0 0 0 0 1.9501 -2.5672 0.7903 H 0 0 0 0 0 0 -0.4140 2.0076 -0.8396 H 0 0 0 0 0 0 1.9872 2.0673 0.8215 H 0 0 0 0 0 0 2.2213 2.1878 -0.9116 H 0 0 0 0 0 0 -0.6098 2.6140 2.1634 H 0 0 0 0 0 0 -0.4545 1.7427 4.4437 H 0 0 0 0 0 0 2.8551 4.4084 5.2433 H 0 0 0 0 0 0 2.6940 5.2871 2.9340 H 0 0 0 0 0 0 0.5728 0.6691 6.2674 H 0 0 0 0 0 0 0.7456 1.3832 7.8661 H 0 0 0 0 0 0 -0.5364 1.9541 6.8048 H 0 0 0 0 0 0 0.7704 8.4782 -0.1152 H 0 0 0 0 0 0 -0.9269 8.0234 -0.1245 H 0 0 0 0 0 0 -2.0146 11.8923 1.2716 H 0 0 0 0 0 0 -0.3132 12.3799 1.1996 H 0 0 0 0 0 0 -1.3419 12.5414 -0.2279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00925397 > -1.84717 > 9.19379e-05 > 1 > ZINC00925397-338 $$$$ ZINC00928345 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0050 -2.8949 3.0341 C 0 0 0 0 0 0 0.5106 -2.0308 1.8964 C 0 0 0 0 0 0 0.2002 -0.6569 1.8440 C 0 0 0 0 0 0 0.6950 0.1171 0.7741 C 0 0 0 0 0 0 0.4020 1.4935 0.7007 C 0 0 0 0 0 0 0.9002 2.2681 -0.3618 C 0 0 0 0 0 0 1.6785 1.6514 -1.3740 C 0 0 0 0 0 0 1.9753 0.2778 -1.2868 C 0 0 0 0 0 0 1.4923 -0.5106 -0.2212 C 0 0 0 0 0 0 1.7864 -1.8286 -0.1646 N 0 0 0 0 0 0 1.3104 -2.5617 0.8616 C 0 0 0 0 0 0 1.7565 -4.2710 0.8326 S 0 0 0 0 0 0 2.8066 -4.5017 -0.6435 C 0 0 0 0 0 0 3.3139 -5.9277 -0.8575 C 0 0 0 0 0 0 4.0954 -6.1453 -1.7797 O 0 0 0 0 0 0 2.8636 -6.8598 0.0009 N 0 0 0 0 0 0 3.1393 -8.2521 0.0778 C 0 0 0 0 0 0 3.7795 -8.9912 -0.9453 C 0 0 0 0 0 0 4.0038 -10.3737 -0.7932 C 0 0 0 0 0 0 3.5898 -11.0483 0.3797 C 0 0 0 0 0 0 2.9440 -10.3077 1.3944 C 0 0 0 0 0 0 2.7192 -8.9256 1.2435 C 0 0 0 0 0 0 3.8136 -12.5111 0.5717 C 0 0 0 0 0 0 3.4613 -13.1263 1.5797 O 0 0 0 0 0 0 4.4391 -13.0904 -0.4689 O 0 0 0 0 0 0 4.7188 -14.4783 -0.4235 C 0 0 0 0 0 0 2.1613 2.3720 -2.4430 O 0 0 0 0 0 0 1.5312 3.6336 -2.6353 C 0 0 0 0 0 0 1.4291 4.3657 -1.2882 C 0 0 0 0 0 0 0.6113 3.6131 -0.3986 O 0 0 0 0 0 0 0.8272 -3.3375 3.5829 H 0 0 0 0 0 0 -0.6027 -2.3157 3.7383 H 0 0 0 0 0 0 -0.6283 -3.7016 2.6467 H 0 0 0 0 0 0 -0.4075 -0.2007 2.6117 H 0 0 0 0 0 0 -0.1988 1.9671 1.4626 H 0 0 0 0 0 0 2.5779 -0.1786 -2.0581 H 0 0 0 0 0 0 2.2464 -4.2009 -1.5292 H 0 0 0 0 0 0 3.6686 -3.8376 -0.5720 H 0 0 0 0 0 0 2.2630 -6.4821 0.7196 H 0 0 0 0 0 0 4.1050 -8.5242 -1.8624 H 0 0 0 0 0 0 4.4975 -10.9062 -1.5932 H 0 0 0 0 0 0 2.6167 -10.8012 2.2990 H 0 0 0 0 0 0 2.2230 -8.3878 2.0383 H 0 0 0 0 0 0 5.3660 -14.7166 0.4216 H 0 0 0 0 0 0 3.7988 -15.0571 -0.3314 H 0 0 0 0 0 0 5.2251 -14.7857 -1.3383 H 0 0 0 0 0 0 2.1199 4.2181 -3.3424 H 0 0 0 0 0 0 0.5434 3.4914 -3.0759 H 0 0 0 0 0 0 2.4175 4.5110 -0.8499 H 0 0 0 0 0 0 0.9874 5.3529 -1.4244 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 36 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 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 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00928345 > -5.28142 > 5.27636e-05 > 1 > ZINC00928345-339 $$$$ ZINC00928398 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.0574 1.6165 1.1747 C 0 0 0 0 0 0 -6.6753 1.6285 1.7963 C 0 0 0 0 0 0 -5.7226 0.6273 1.5108 C 0 0 0 0 0 0 -4.4357 0.6476 2.0967 C 0 0 0 0 0 0 -3.5489 -0.3923 1.7551 C 0 0 0 0 0 0 -2.2603 -0.4365 2.2971 C 0 0 0 0 0 0 -1.8596 0.5739 3.1913 C 0 0 0 0 0 0 -2.7647 1.6033 3.5173 C 0 0 0 0 0 0 -4.0891 1.7029 2.9973 C 0 0 0 0 0 0 -5.0695 2.6833 3.2543 N 0 0 0 0 0 0 -6.2837 2.6518 2.6934 C 0 0 0 0 0 0 -6.9868 3.7033 3.1244 N 0 0 0 0 0 0 -6.1452 4.4086 3.9948 N 0 0 0 0 0 0 -4.9748 3.7602 4.0569 C 0 0 0 0 0 0 -3.6203 4.3233 5.0465 S 0 0 0 0 0 0 -4.4316 5.7154 5.9116 C 0 0 0 0 0 0 -3.5445 6.4457 6.9207 C 0 0 0 0 0 0 -4.0554 7.2711 7.6727 O 0 0 0 0 0 0 -2.2397 6.1199 6.9175 N 0 0 0 0 0 0 -1.1712 6.6063 7.7183 C 0 0 0 0 0 0 0.0252 5.8594 7.7180 C 0 0 0 0 0 0 1.1370 6.2805 8.4738 C 0 0 0 0 0 0 1.0749 7.4666 9.2425 C 0 0 0 0 0 0 -0.1206 8.2190 9.2326 C 0 0 0 0 0 0 -1.2329 7.7982 8.4779 C 0 0 0 0 0 0 2.2304 7.9460 10.0551 C 0 0 0 0 0 0 2.2130 8.9822 10.7170 O 0 0 0 0 0 0 3.4973 7.0975 10.0591 C 0 0 0 0 0 0 -0.6174 0.6313 3.7852 O 0 0 0 0 0 0 0.3209 -0.3919 3.4841 C 0 0 0 0 0 0 -8.8179 1.5722 1.9549 H 0 0 0 0 0 0 -8.2164 2.5287 0.5988 H 0 0 0 0 0 0 -8.1936 0.7622 0.5118 H 0 0 0 0 0 0 -5.9877 -0.1687 0.8302 H 0 0 0 0 0 0 -3.8558 -1.1687 1.0692 H 0 0 0 0 0 0 -1.6066 -1.2474 2.0139 H 0 0 0 0 0 0 -2.3690 2.3236 4.2053 H 0 0 0 0 0 0 -4.7804 6.4437 5.1787 H 0 0 0 0 0 0 -5.3122 5.3455 6.4385 H 0 0 0 0 0 0 -2.0143 5.3785 6.2704 H 0 0 0 0 0 0 0.0997 4.9496 7.1400 H 0 0 0 0 0 0 2.0314 5.6764 8.4490 H 0 0 0 0 0 0 -0.1918 9.1322 9.8077 H 0 0 0 0 0 0 -2.1200 8.4136 8.4947 H 0 0 0 0 0 0 3.2836 6.0984 10.4375 H 0 0 0 0 0 0 3.9054 7.0203 9.0520 H 0 0 0 0 0 0 4.2505 7.5540 10.7010 H 0 0 0 0 0 0 -0.0475 -1.3728 3.7874 H 0 0 0 0 0 0 1.2452 -0.2043 4.0304 H 0 0 0 0 0 0 0.5647 -0.4092 2.4210 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 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00928398 > 34.7689 > 8.97109e-05 > 1 > ZINC00928398-340 $$$$ ZINC00928686 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 12.0838 -4.5519 0.0430 C 0 0 0 0 0 0 10.7171 -4.7672 -0.6091 C 0 0 0 0 0 0 10.0378 -5.7897 0.1052 O 0 0 0 0 0 0 8.7790 -6.1580 -0.3147 C 0 0 0 0 0 0 8.1457 -7.1897 0.4060 C 0 0 0 0 0 0 6.8571 -7.6328 0.0514 C 0 0 0 0 0 0 6.1753 -7.0373 -1.0297 C 0 0 0 0 0 0 6.8093 -6.0142 -1.7683 C 0 0 0 0 0 0 8.0989 -5.5731 -1.4118 C 0 0 0 0 0 0 4.8864 -7.5036 -1.3800 N 0 0 0 0 0 0 3.7839 -6.7440 -1.4931 C 0 0 0 0 0 0 2.7505 -7.5213 -1.7976 N 0 0 0 0 0 0 3.2795 -8.8022 -1.8406 N 0 0 0 0 0 0 4.5533 -8.7995 -1.5741 N 0 0 0 0 0 0 3.7081 -4.9943 -1.2372 S 0 0 0 0 0 0 1.9648 -4.7103 -1.7070 C 0 0 0 0 0 0 1.5122 -3.2509 -1.6433 C 0 0 0 0 0 0 0.4306 -2.9459 -2.1374 O 0 0 0 0 0 0 2.3419 -2.3916 -1.0248 N 0 0 0 0 0 0 2.2175 -0.9943 -0.7938 C 0 0 0 0 0 0 1.2312 -0.1746 -1.3895 C 0 0 0 0 0 0 1.1881 1.2050 -1.1117 C 0 0 0 0 0 0 2.1263 1.8053 -0.2399 C 0 0 0 0 0 0 3.1136 0.9788 0.3453 C 0 0 0 0 0 0 3.1593 -0.4011 0.0705 C 0 0 0 0 0 0 2.0820 3.1371 0.0265 N 0 0 0 0 0 0 0.9229 3.9686 -0.2904 C 0 0 0 0 0 0 3.1852 3.8591 0.6559 C 0 0 0 0 0 0 11.9757 -4.2535 1.0859 H 0 0 0 0 0 0 12.6767 -5.4664 0.0163 H 0 0 0 0 0 0 12.6451 -3.7728 -0.4728 H 0 0 0 0 0 0 10.8504 -5.0554 -1.6530 H 0 0 0 0 0 0 10.1464 -3.8377 -0.5795 H 0 0 0 0 0 0 8.6594 -7.6480 1.2388 H 0 0 0 0 0 0 6.3915 -8.4311 0.6121 H 0 0 0 0 0 0 6.3115 -5.5642 -2.6151 H 0 0 0 0 0 0 8.5466 -4.7862 -1.9992 H 0 0 0 0 0 0 1.3144 -5.2946 -1.0551 H 0 0 0 0 0 0 1.8047 -5.0724 -2.7233 H 0 0 0 0 0 0 3.1739 -2.8300 -0.6583 H 0 0 0 0 0 0 0.4959 -0.5729 -2.0710 H 0 0 0 0 0 0 0.4229 1.7923 -1.5948 H 0 0 0 0 0 0 3.8463 1.3865 1.0240 H 0 0 0 0 0 0 3.9262 -0.9989 0.5399 H 0 0 0 0 0 0 -0.0042 3.4603 -0.0213 H 0 0 0 0 0 0 0.9355 4.9144 0.2526 H 0 0 0 0 0 0 0.8950 4.1935 -1.3574 H 0 0 0 0 0 0 4.1415 3.5572 0.2265 H 0 0 0 0 0 0 3.1012 4.9376 0.5168 H 0 0 0 0 0 0 3.2094 3.6591 1.7279 H 0 0 0 0 0 0 1 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 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 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 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00928686 > 8.54203 > 6.19987e-05 > 1 > ZINC00928686-341 $$$$ ZINC00929988 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.5403 -15.0731 7.0547 C 0 0 0 0 0 0 5.3784 -14.1787 5.8225 C 0 0 0 0 0 0 5.1083 -12.8524 6.2416 O 0 0 0 0 0 0 4.9270 -11.8902 5.3151 C 0 0 0 0 0 0 4.9890 -12.0995 4.1028 O 0 0 0 0 0 0 4.6482 -10.5524 5.9128 C 0 0 0 0 0 0 4.6355 -10.3495 7.3136 C 0 0 0 0 0 0 4.3805 -9.0716 7.8452 C 0 0 0 0 0 0 4.1308 -7.9866 6.9855 C 0 0 0 0 0 0 4.1237 -8.1703 5.5875 C 0 0 0 0 0 0 4.3938 -9.4551 5.0582 C 0 0 0 0 0 0 3.8812 -7.0248 4.7836 N 0 0 0 0 0 0 3.4602 -6.9404 3.5098 C 0 0 0 0 0 0 3.1937 -7.9064 2.7994 O 0 0 0 0 0 0 3.2972 -5.5333 2.9369 C 0 0 0 0 0 0 3.4935 -4.1820 4.1493 S 0 0 0 0 0 0 3.2537 -2.6794 3.2536 C 0 0 0 0 0 0 3.3011 -1.4270 3.8981 C 0 0 0 0 0 0 3.1014 -0.2751 3.1150 C 0 0 0 0 0 0 2.8655 -0.4230 1.7352 C 0 0 0 0 0 0 2.6619 0.7217 0.9283 C 0 0 0 0 0 0 2.4312 0.5187 -0.4392 C 0 0 0 0 0 0 2.4018 -0.7448 -0.9877 C 0 0 0 0 0 0 2.6010 -1.8913 -0.2066 C 0 0 0 0 0 0 2.8374 -1.7390 1.1781 C 0 0 0 0 0 0 3.0304 -2.8357 1.9378 N 0 0 0 0 0 0 2.1617 -0.6569 -2.3202 O 0 0 0 0 0 0 2.0391 0.7146 -2.5983 C 0 0 0 0 0 0 2.2108 1.4410 -1.4076 O 0 0 0 0 0 0 3.5581 -1.3069 5.3900 C 0 0 0 0 0 0 6.3631 -14.7300 7.6824 H 0 0 0 0 0 0 4.6331 -15.0748 7.6592 H 0 0 0 0 0 0 5.7492 -16.1019 6.7616 H 0 0 0 0 0 0 4.5619 -14.5430 5.1972 H 0 0 0 0 0 0 6.2879 -14.1989 5.2200 H 0 0 0 0 0 0 4.8254 -11.1676 7.9937 H 0 0 0 0 0 0 4.3767 -8.9239 8.9154 H 0 0 0 0 0 0 3.9366 -7.0130 7.4114 H 0 0 0 0 0 0 4.4168 -9.6158 3.9897 H 0 0 0 0 0 0 3.9765 -6.1263 5.2344 H 0 0 0 0 0 0 2.3093 -5.4577 2.4816 H 0 0 0 0 0 0 4.0259 -5.4017 2.1368 H 0 0 0 0 0 0 3.1283 0.7066 3.5641 H 0 0 0 0 0 0 2.6805 1.7208 1.3362 H 0 0 0 0 0 0 2.5746 -2.8725 -0.6518 H 0 0 0 0 0 0 2.8000 1.0107 -3.3215 H 0 0 0 0 0 0 1.0503 0.9170 -3.0119 H 0 0 0 0 0 0 4.5260 -1.7404 5.6449 H 0 0 0 0 0 0 3.5587 -0.2664 5.7152 H 0 0 0 0 0 0 2.7871 -1.8353 5.9521 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 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 15 42 1 0 0 0 16 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 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 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00929988 > -40.1372 > 0.000136057 > 1 > ZINC00929988-342 $$$$ ZINC00932160 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.9413 7.3984 4.5175 C 0 0 0 0 0 0 -5.8573 6.5967 3.8269 C 0 0 0 0 0 0 -4.7244 7.2438 3.2973 C 0 0 0 0 0 0 -3.7236 6.4990 2.6455 C 0 0 0 0 0 0 -3.8414 5.0929 2.5216 C 0 0 0 0 0 0 -4.9742 4.4461 3.0627 C 0 0 0 0 0 0 -5.9859 5.1996 3.7028 C 0 0 0 0 0 0 -5.0114 3.0392 2.8993 N 0 0 0 0 0 0 -5.7807 2.1054 3.4803 C 0 0 0 0 0 0 -6.7016 2.3393 4.2588 O 0 0 0 0 0 0 -5.4620 0.6596 3.1012 C 0 0 0 0 0 0 -3.7017 0.3842 2.7126 S 0 0 0 0 0 0 -3.2132 -0.2668 4.2757 C 0 0 0 0 0 0 -3.4637 -1.5033 4.6871 N 0 0 0 0 0 0 -2.8595 -1.5771 5.9355 N 0 0 0 0 0 0 -2.2816 -0.4536 6.2534 N 0 0 0 0 0 0 -2.5032 0.3762 5.2101 N 0 0 0 0 0 0 -2.1007 1.7234 5.1250 C 0 0 0 0 0 0 -0.8871 2.0518 4.4880 C 0 0 0 0 0 0 -0.4504 3.3880 4.4198 C 0 0 0 0 0 0 -1.2578 4.3997 4.9925 C 0 0 0 0 0 0 -2.4738 4.0741 5.6238 C 0 0 0 0 0 0 -2.9080 2.7287 5.7007 C 0 0 0 0 0 0 -4.0845 2.3337 6.3010 O 0 0 0 0 0 0 -4.9049 3.3230 6.9049 C 0 0 0 0 0 0 0.7474 3.6245 3.7834 O 0 0 0 0 0 0 1.3526 4.8981 3.9553 C 0 0 0 0 0 0 -2.9026 4.2904 1.9030 O 0 0 0 0 0 0 -1.7638 4.9091 1.3242 C 0 0 0 0 0 0 -7.7169 7.6752 3.8030 H 0 0 0 0 0 0 -7.4036 6.8178 5.3166 H 0 0 0 0 0 0 -6.5363 8.3106 4.9564 H 0 0 0 0 0 0 -4.6214 8.3162 3.3817 H 0 0 0 0 0 0 -2.8747 7.0322 2.2473 H 0 0 0 0 0 0 -6.8678 4.7225 4.1026 H 0 0 0 0 0 0 -4.2687 2.6791 2.3150 H 0 0 0 0 0 0 -6.0553 0.4032 2.2240 H 0 0 0 0 0 0 -5.7841 -0.0089 3.9012 H 0 0 0 0 0 0 -0.2773 1.2705 4.0584 H 0 0 0 0 0 0 -0.9720 5.4395 4.9517 H 0 0 0 0 0 0 -3.0618 4.8799 6.0355 H 0 0 0 0 0 0 -4.3865 3.8261 7.7219 H 0 0 0 0 0 0 -5.2409 4.0638 6.1798 H 0 0 0 0 0 0 -5.7936 2.8466 7.3187 H 0 0 0 0 0 0 1.4727 5.1446 5.0113 H 0 0 0 0 0 0 0.7786 5.6848 3.4654 H 0 0 0 0 0 0 2.3451 4.8876 3.5048 H 0 0 0 0 0 0 -2.0471 5.5929 0.5230 H 0 0 0 0 0 0 -1.1804 5.4488 2.0701 H 0 0 0 0 0 0 -1.1178 4.1434 0.8949 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 28 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 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 39 1 0 0 0 20 21 1 0 0 0 20 26 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 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 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00932160 > 2.09315 > 0.000124035 > 1 > ZINC00932160-343 $$$$ ZINC00932500 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.1912 5.1556 5.4687 C 0 0 0 0 0 0 -9.8543 4.4752 5.2567 C 0 0 0 0 0 0 -9.0431 4.1458 6.3589 C 0 0 0 0 0 0 -7.8037 3.5097 6.1596 C 0 0 0 0 0 0 -7.3590 3.1941 4.8518 C 0 0 0 0 0 0 -8.1749 3.5266 3.7468 C 0 0 0 0 0 0 -9.4221 4.1635 3.9527 C 0 0 0 0 0 0 -7.6575 3.1723 2.4738 N 0 0 0 0 0 0 -8.1229 3.3952 1.2341 C 0 0 0 0 0 0 -9.1682 3.9853 0.9743 O 0 0 0 0 0 0 -7.2710 2.8632 0.0803 C 0 0 0 0 0 0 -5.6532 2.1712 0.5751 S 0 0 0 0 0 0 -5.0382 1.7174 -1.0198 C 0 0 0 0 0 0 -5.6901 1.8650 -2.1680 N 0 0 0 0 0 0 -4.8405 1.3257 -3.1219 N 0 0 0 0 0 0 -3.7445 0.8762 -2.5829 N 0 0 0 0 0 0 -3.8494 1.1395 -1.2609 N 0 0 0 0 0 0 -2.8884 0.7927 -0.2824 C 0 0 0 0 0 0 -2.3801 1.7566 0.6174 C 0 0 0 0 0 0 -1.4193 1.3897 1.5792 C 0 0 0 0 0 0 -0.9518 0.0637 1.6452 C 0 0 0 0 0 0 -1.4295 -0.8984 0.7173 C 0 0 0 0 0 0 -2.3988 -0.5300 -0.2347 C 0 0 0 0 0 0 -0.9703 -2.1954 0.7320 O 0 0 0 0 0 0 0.2356 -2.3842 1.4644 C 0 0 0 0 0 0 0.1295 -1.6668 2.8192 C 0 0 0 0 0 0 -0.0255 -0.2675 2.6068 O 0 0 0 0 0 0 -6.1570 2.5700 4.5768 O 0 0 0 0 0 0 -5.3159 2.2217 5.6665 C 0 0 0 0 0 0 -11.2002 5.7238 6.3992 H 0 0 0 0 0 0 -11.4077 5.8454 4.6522 H 0 0 0 0 0 0 -11.9885 4.4132 5.5104 H 0 0 0 0 0 0 -9.3681 4.3782 7.3628 H 0 0 0 0 0 0 -7.2129 3.2739 7.0307 H 0 0 0 0 0 0 -10.0650 4.4200 3.1249 H 0 0 0 0 0 0 -6.7706 2.6882 2.5146 H 0 0 0 0 0 0 -7.1111 3.6779 -0.6270 H 0 0 0 0 0 0 -7.8464 2.0973 -0.4407 H 0 0 0 0 0 0 -2.7251 2.7799 0.5767 H 0 0 0 0 0 0 -1.0409 2.1251 2.2741 H 0 0 0 0 0 0 -2.7628 -1.2673 -0.9358 H 0 0 0 0 0 0 0.3964 -3.4523 1.6110 H 0 0 0 0 0 0 1.0821 -2.0054 0.8897 H 0 0 0 0 0 0 -0.7138 -2.0498 3.3958 H 0 0 0 0 0 0 1.0292 -1.8366 3.4108 H 0 0 0 0 0 0 -4.4147 1.7412 5.2856 H 0 0 0 0 0 0 -5.0061 3.1036 6.2289 H 0 0 0 0 0 0 -5.8059 1.5164 6.3391 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 28 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 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 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 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 28 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 > ZINC00932500 > 11.2142 > 0.000145649 > 1 > ZINC00932500-344 $$$$ ZINC00932508 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3512 -3.3821 -1.7018 C 0 0 0 0 0 0 -2.8846 -3.4307 -1.6695 C 0 0 0 0 0 0 -3.4211 -4.1693 -0.4492 C 0 0 0 0 0 0 -3.8167 -5.5162 -0.5945 C 0 0 0 0 0 0 -4.3259 -6.2343 0.5026 C 0 0 0 0 0 0 -4.4387 -5.6090 1.7567 C 0 0 0 0 0 0 -4.0428 -4.2679 1.9146 C 0 0 0 0 0 0 -3.5362 -3.5336 0.8148 C 0 0 0 0 0 0 -3.0923 -2.1880 0.9248 N 0 0 0 0 0 0 -3.3089 -1.2620 1.8737 C 0 0 0 0 0 0 -3.9880 -1.4360 2.8823 O 0 0 0 0 0 0 -2.6543 0.1008 1.6434 C 0 0 0 0 0 0 -1.7930 0.2696 0.0378 S 0 0 0 0 0 0 -1.1403 1.9004 0.2153 C 0 0 0 0 0 0 -1.4135 2.6617 1.2759 N 0 0 0 0 0 0 -0.7242 3.8333 1.0206 C 0 0 0 0 0 0 -0.0651 3.7626 -0.1558 C 0 0 0 0 0 0 -0.3245 2.4953 -0.7026 N 0 0 0 0 0 0 0.1687 1.9387 -1.9745 C 0 0 0 0 0 0 1.0832 0.7178 -1.7712 C 0 0 0 0 0 0 -0.9633 1.6867 -2.9854 C 0 0 0 0 0 0 0.7424 4.8852 -0.6553 C 0 0 0 0 0 0 1.3403 4.8194 -1.7293 O 0 0 0 0 0 0 0.7677 5.9803 0.1604 N 0 0 0 0 0 0 0.1061 6.0791 1.3647 C 0 0 0 0 0 0 0.1768 7.1046 2.0483 O 0 0 0 0 0 0 -0.6368 5.0130 1.7943 N 0 0 0 0 0 0 -1.3539 5.0856 3.0711 C 0 0 0 0 0 0 1.5548 7.1582 -0.2583 C 0 0 0 0 0 0 -0.9973 -2.8540 -2.5875 H 0 0 0 0 0 0 -0.9448 -2.8728 -0.8280 H 0 0 0 0 0 0 -0.9302 -4.3878 -1.7238 H 0 0 0 0 0 0 -3.2485 -3.9220 -2.5729 H 0 0 0 0 0 0 -3.2986 -2.4223 -1.7036 H 0 0 0 0 0 0 -3.7318 -6.0077 -1.5527 H 0 0 0 0 0 0 -4.6280 -7.2648 0.3830 H 0 0 0 0 0 0 -4.8251 -6.1577 2.6031 H 0 0 0 0 0 0 -4.1292 -3.8267 2.8959 H 0 0 0 0 0 0 -2.5542 -1.8416 0.1444 H 0 0 0 0 0 0 -1.9451 0.2747 2.4532 H 0 0 0 0 0 0 -3.4244 0.8690 1.7213 H 0 0 0 0 0 0 0.8036 2.6755 -2.4529 H 0 0 0 0 0 0 0.5456 -0.1573 -1.4099 H 0 0 0 0 0 0 1.5596 0.4338 -2.7100 H 0 0 0 0 0 0 1.8791 0.9388 -1.0591 H 0 0 0 0 0 0 -1.5740 2.5803 -3.1197 H 0 0 0 0 0 0 -0.5560 1.4239 -3.9621 H 0 0 0 0 0 0 -1.6229 0.8742 -2.6851 H 0 0 0 0 0 0 -0.6550 5.2564 3.8911 H 0 0 0 0 0 0 -2.0681 5.9101 3.0605 H 0 0 0 0 0 0 -1.9088 4.1755 3.2986 H 0 0 0 0 0 0 0.9085 8.0330 -0.3471 H 0 0 0 0 0 0 2.3199 7.3862 0.4857 H 0 0 0 0 0 0 2.0697 7.0508 -1.2138 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00932508 > -7.23909 > 0.000105104 > 1 > ZINC00932508-345 $$$$ ZINC00932511 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.1726 0.4464 2.5477 C 0 0 0 0 0 0 -1.6074 0.6692 3.0560 C 0 0 0 0 0 0 -1.9720 -0.2201 4.2574 C 0 0 0 0 0 0 -2.6065 0.5968 1.9759 N 0 0 0 0 0 0 -3.4367 1.6239 1.4981 C 0 0 0 0 0 0 -4.1881 1.1017 0.5053 C 0 0 0 0 0 0 -3.8884 -0.2334 0.3046 N 0 0 0 0 0 0 -2.9396 -0.4818 1.2088 C 0 0 0 0 0 0 -2.1952 -2.0760 1.3721 S 0 0 0 0 0 0 -3.2006 -3.0091 0.1625 C 0 0 0 0 0 0 -2.8535 -4.4937 0.0461 C 0 0 0 0 0 0 -3.5700 -5.2172 -0.6407 O 0 0 0 0 0 0 -1.7691 -4.9103 0.7234 N 0 0 0 0 0 0 -1.1880 -6.2036 0.8251 C 0 0 0 0 0 0 -0.2137 -6.3919 1.8294 C 0 0 0 0 0 0 0.4198 -7.6396 1.9890 C 0 0 0 0 0 0 0.0886 -8.7118 1.1399 C 0 0 0 0 0 0 -0.8747 -8.5323 0.1298 C 0 0 0 0 0 0 -1.5093 -7.2852 -0.0311 C 0 0 0 0 0 0 -5.1238 1.9243 -0.1622 N 0 0 0 0 0 0 -5.2746 3.2391 0.1861 C 0 0 0 0 0 0 -6.0944 3.9494 -0.4035 O 0 0 0 0 0 0 -4.4952 3.7464 1.2024 N 0 0 0 0 0 0 -3.5666 3.0313 1.9037 C 0 0 0 0 0 0 -2.8800 3.5060 2.8084 O 0 0 0 0 0 0 -4.6964 5.1704 1.5399 C 0 0 0 0 0 0 -5.9381 1.3529 -1.2394 C 0 0 0 0 0 0 0.0039 -0.5763 2.2189 H 0 0 0 0 0 0 0.5519 0.6587 3.3346 H 0 0 0 0 0 0 0.0541 1.1097 1.7122 H 0 0 0 0 0 0 -1.6007 1.6763 3.4564 H 0 0 0 0 0 0 -1.3030 -0.0267 5.0965 H 0 0 0 0 0 0 -2.9872 -0.0177 4.6004 H 0 0 0 0 0 0 -1.9019 -1.2829 4.0319 H 0 0 0 0 0 0 -4.2537 -2.9276 0.4340 H 0 0 0 0 0 0 -3.0890 -2.5579 -0.8239 H 0 0 0 0 0 0 -1.3373 -4.1814 1.2724 H 0 0 0 0 0 0 0.0542 -5.5815 2.4914 H 0 0 0 0 0 0 1.1607 -7.7743 2.7636 H 0 0 0 0 0 0 0.5736 -9.6698 1.2610 H 0 0 0 0 0 0 -1.1289 -9.3515 -0.5270 H 0 0 0 0 0 0 -2.2349 -7.1844 -0.8239 H 0 0 0 0 0 0 -4.4935 5.7977 0.6703 H 0 0 0 0 0 0 -5.7307 5.3458 1.8404 H 0 0 0 0 0 0 -4.0678 5.5442 2.3492 H 0 0 0 0 0 0 -6.9991 1.4365 -1.0002 H 0 0 0 0 0 0 -5.7609 1.8861 -2.1745 H 0 0 0 0 0 0 -5.7256 0.2990 -1.4186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 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 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 27 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 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00932511 > -4.04827 > 0.000181559 > 1 > ZINC00932511-346 $$$$ ZINC00932923 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8640 3.5755 5.4385 C 0 0 0 0 0 0 0.6580 3.3348 4.5543 C 0 0 0 0 0 0 0.4816 4.0896 3.3784 C 0 0 0 0 0 0 -0.6393 3.8607 2.5580 C 0 0 0 0 0 0 -1.5982 2.8840 2.8871 C 0 0 0 0 0 0 -1.4082 2.1281 4.0735 C 0 0 0 0 0 0 -0.2884 2.3507 4.9012 C 0 0 0 0 0 0 -2.3588 1.1472 4.4141 C 0 0 0 0 0 0 -3.4649 0.9504 3.5663 C 0 0 0 0 0 0 -3.5596 1.7542 2.4124 C 0 0 0 0 0 0 -2.6588 2.6932 2.0773 N 0 0 0 0 0 0 -4.9088 1.5862 1.2851 S 0 0 0 0 0 0 -4.6140 2.8045 -0.0423 C 0 0 0 0 0 0 -5.6811 2.8317 -1.1355 C 0 0 0 0 0 0 -5.4856 3.5023 -2.1464 O 0 0 0 0 0 0 -6.7835 2.0933 -0.9186 N 0 0 0 0 0 0 -7.9282 1.9173 -1.7396 C 0 0 0 0 0 0 -8.7102 0.7609 -1.5236 C 0 0 0 0 0 0 -9.8673 0.5282 -2.2933 C 0 0 0 0 0 0 -10.2503 1.4599 -3.2764 C 0 0 0 0 0 0 -9.4933 2.6272 -3.4867 C 0 0 0 0 0 0 -8.3343 2.8574 -2.7192 C 0 0 0 0 0 0 -11.7149 1.1596 -4.2662 S 0 0 0 0 0 0 -12.5587 0.1797 -3.5667 O 0 0 0 0 0 0 -12.2595 2.4541 -4.7001 O 0 0 0 0 0 0 -11.0758 0.3754 -5.6693 N 0 0 0 0 0 0 -10.6135 -1.0105 -5.5351 C 0 0 0 0 0 0 -10.3329 1.1883 -6.6394 C 0 0 0 0 0 0 -4.5126 -0.0973 3.8987 C 0 0 0 0 0 0 2.2050 4.6085 5.3617 H 0 0 0 0 0 0 1.6266 3.3790 6.4845 H 0 0 0 0 0 0 2.6842 2.9208 5.1431 H 0 0 0 0 0 0 1.2028 4.8451 3.1001 H 0 0 0 0 0 0 -0.7751 4.4391 1.6576 H 0 0 0 0 0 0 -0.1541 1.7678 5.8006 H 0 0 0 0 0 0 -2.2399 0.5575 5.3106 H 0 0 0 0 0 0 -4.5464 3.7998 0.3976 H 0 0 0 0 0 0 -3.6488 2.5958 -0.5047 H 0 0 0 0 0 0 -6.7392 1.5464 -0.0700 H 0 0 0 0 0 0 -8.4261 0.0390 -0.7714 H 0 0 0 0 0 0 -10.4661 -0.3572 -2.1359 H 0 0 0 0 0 0 -9.8089 3.3408 -4.2339 H 0 0 0 0 0 0 -7.7765 3.7663 -2.8918 H 0 0 0 0 0 0 -11.3473 -1.6019 -4.9857 H 0 0 0 0 0 0 -10.4805 -1.4715 -6.5140 H 0 0 0 0 0 0 -9.6669 -1.0469 -4.9954 H 0 0 0 0 0 0 -10.8650 2.1196 -6.8390 H 0 0 0 0 0 0 -9.3420 1.4326 -6.2558 H 0 0 0 0 0 0 -10.2242 0.6588 -7.5861 H 0 0 0 0 0 0 -5.4918 0.3685 4.0161 H 0 0 0 0 0 0 -4.2758 -0.6218 4.8247 H 0 0 0 0 0 0 -4.5776 -0.8366 3.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 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 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 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 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 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 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 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00932923 > -55.0878 > 0.000112105 > 1 > ZINC00932923-347 $$$$ ZINC00932995 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3571 5.7039 -3.5316 C 0 0 0 0 0 0 1.7113 5.0837 -2.1915 C 0 0 0 0 0 0 2.0760 3.7270 -2.1075 C 0 0 0 0 0 0 2.3975 3.1871 -0.8475 C 0 0 0 0 0 0 2.7669 1.8326 -0.7271 C 0 0 0 0 0 0 3.0867 1.3004 0.5360 C 0 0 0 0 0 0 3.0389 2.1214 1.6879 C 0 0 0 0 0 0 2.6677 3.4712 1.5458 C 0 0 0 0 0 0 2.3430 4.0279 0.2944 C 0 0 0 0 0 0 1.9926 5.3279 0.2089 N 0 0 0 0 0 0 1.6880 5.8333 -0.9982 C 0 0 0 0 0 0 1.2430 7.5423 -0.9959 S 0 0 0 0 0 0 1.3563 8.0932 0.7412 C 0 0 0 0 0 0 1.0003 9.5611 0.9720 C 0 0 0 0 0 0 1.2023 10.0598 2.0767 O 0 0 0 0 0 0 0.4891 10.2284 -0.0771 N 0 0 0 0 0 0 0.0724 11.5823 -0.1692 C 0 0 0 0 0 0 0.0259 12.1612 -1.4568 C 0 0 0 0 0 0 -0.3906 13.4970 -1.6237 C 0 0 0 0 0 0 -0.7719 14.2545 -0.5002 C 0 0 0 0 0 0 -0.7522 13.6834 0.7856 C 0 0 0 0 0 0 -0.3319 12.3489 0.9522 C 0 0 0 0 0 0 -1.2896 15.9584 -0.7085 S 0 0 0 0 0 0 -1.6700 16.1628 -2.1138 O 0 0 0 0 0 0 -2.2118 16.3036 0.3828 O 0 0 0 0 0 0 0.1746 16.8400 -0.4413 N 0 0 0 0 0 0 1.2071 16.7949 -1.4825 C 0 0 0 0 0 0 0.6800 16.9435 0.9326 C 0 0 0 0 0 0 3.3342 1.6899 2.9619 O 0 0 0 0 0 0 3.7111 0.3327 3.1412 C 0 0 0 0 0 0 0.3364 6.0880 -3.5145 H 0 0 0 0 0 0 2.0312 6.5309 -3.7576 H 0 0 0 0 0 0 1.4305 4.9782 -4.3418 H 0 0 0 0 0 0 2.1089 3.1101 -2.9930 H 0 0 0 0 0 0 2.8070 1.1962 -1.5987 H 0 0 0 0 0 0 3.3661 0.2586 0.5961 H 0 0 0 0 0 0 2.6297 4.1010 2.4202 H 0 0 0 0 0 0 0.6956 7.4784 1.3528 H 0 0 0 0 0 0 2.3715 7.9216 1.1004 H 0 0 0 0 0 0 0.4658 9.6825 -0.9271 H 0 0 0 0 0 0 0.3159 11.5893 -2.3265 H 0 0 0 0 0 0 -0.4228 13.9465 -2.6056 H 0 0 0 0 0 0 -1.0630 14.2724 1.6362 H 0 0 0 0 0 0 -0.3362 11.9297 1.9478 H 0 0 0 0 0 0 0.7602 16.9548 -2.4648 H 0 0 0 0 0 0 1.9513 17.5757 -1.3248 H 0 0 0 0 0 0 1.7061 15.8256 -1.4840 H 0 0 0 0 0 0 1.1249 16.0000 1.2496 H 0 0 0 0 0 0 1.4297 17.7311 1.0114 H 0 0 0 0 0 0 -0.1329 17.1891 1.6175 H 0 0 0 0 0 0 3.9096 0.1514 4.1975 H 0 0 0 0 0 0 2.9142 -0.3460 2.8344 H 0 0 0 0 0 0 4.6218 0.0959 2.5894 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 37 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 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00932995 > -52.7107 > 0.000113084 > 1 > ZINC00932995-348 $$$$ ZINC00933544 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.2341 -1.3133 -2.5519 C 0 0 0 0 0 0 -6.1358 -0.5366 -1.8555 C 0 0 0 0 0 0 -5.8900 -0.7330 -0.4825 C 0 0 0 0 0 0 -4.8718 -0.0059 0.1630 C 0 0 0 0 0 0 -4.0866 0.9240 -0.5468 C 0 0 0 0 0 0 -4.3414 1.1206 -1.9274 C 0 0 0 0 0 0 -5.3599 0.3938 -2.5745 C 0 0 0 0 0 0 -3.1123 1.5860 0.1660 O 0 0 0 0 0 0 -2.2691 2.4938 -0.5335 C 0 0 0 0 0 0 -1.2737 3.0292 0.4496 C 0 0 0 0 0 0 -1.0906 4.3330 0.6692 N 0 0 0 0 0 0 -0.1107 4.4076 1.6322 N 0 0 0 0 0 0 0.2165 3.1441 1.9129 C 0 0 0 0 0 0 -0.4698 2.2368 1.1913 N 0 0 0 0 0 0 -0.3725 0.7859 1.2245 C 0 0 0 0 0 0 1.4265 2.6636 3.1040 S 0 0 0 0 0 0 1.9172 4.3198 3.7045 C 0 0 0 0 0 0 2.9875 4.3185 4.7968 C 0 0 0 0 0 0 3.3392 5.3896 5.2835 O 0 0 0 0 0 0 3.4710 3.1182 5.1629 N 0 0 0 0 0 0 4.4533 2.7826 6.1338 C 0 0 0 0 0 0 4.5339 1.4308 6.5280 C 0 0 0 0 0 0 5.4894 1.0126 7.4750 C 0 0 0 0 0 0 6.3917 1.9423 8.0433 C 0 0 0 0 0 0 6.3167 3.2936 7.6388 C 0 0 0 0 0 0 5.3610 3.7127 6.6928 C 0 0 0 0 0 0 7.4180 1.5387 9.0480 C 0 0 0 0 0 0 8.2298 2.3191 9.5418 O 0 0 0 0 0 0 7.4534 0.0769 9.4801 C 0 0 0 0 0 0 -8.1740 -0.7633 -2.5005 H 0 0 0 0 0 0 -6.9895 -1.4788 -3.6015 H 0 0 0 0 0 0 -7.3800 -2.2873 -2.0838 H 0 0 0 0 0 0 -6.4812 -1.4389 0.0829 H 0 0 0 0 0 0 -4.6915 -0.1615 1.2166 H 0 0 0 0 0 0 -3.7751 1.8251 -2.5167 H 0 0 0 0 0 0 -5.5444 0.5570 -3.6266 H 0 0 0 0 0 0 -2.8488 3.3202 -0.9482 H 0 0 0 0 0 0 -1.7341 1.9977 -1.3443 H 0 0 0 0 0 0 -0.9786 0.4008 2.0448 H 0 0 0 0 0 0 0.6636 0.4805 1.3707 H 0 0 0 0 0 0 -0.7265 0.3545 0.2886 H 0 0 0 0 0 0 2.2892 4.9107 2.8667 H 0 0 0 0 0 0 1.0380 4.8357 4.0923 H 0 0 0 0 0 0 3.0245 2.3465 4.6893 H 0 0 0 0 0 0 3.8568 0.6999 6.1102 H 0 0 0 0 0 0 5.5133 -0.0306 7.7522 H 0 0 0 0 0 0 6.9986 4.0230 8.0544 H 0 0 0 0 0 0 5.3513 4.7544 6.4090 H 0 0 0 0 0 0 6.4994 -0.2122 9.9196 H 0 0 0 0 0 0 7.6651 -0.5661 8.6266 H 0 0 0 0 0 0 8.2343 -0.0733 10.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00933544 > 1.61393 > 0.000117053 > 1 > ZINC00933544-349 $$$$ ZINC00935537 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -6.1769 7.5256 -12.7019 C 0 0 0 0 0 0 -7.0192 6.9832 -11.5440 C 0 0 0 0 0 0 -6.1619 6.4029 -10.5768 O 0 0 0 0 0 0 -6.6910 5.8569 -9.4650 C 0 0 0 0 0 0 -7.9004 5.8322 -9.2291 O 0 0 0 0 0 0 -5.6616 5.2860 -8.5481 C 0 0 0 0 0 0 -6.0706 4.6743 -7.3418 C 0 0 0 0 0 0 -5.1231 4.1245 -6.4563 C 0 0 0 0 0 0 -3.7480 4.1721 -6.7623 C 0 0 0 0 0 0 -3.3321 4.7881 -7.9620 C 0 0 0 0 0 0 -4.2793 5.3376 -8.8480 C 0 0 0 0 0 0 -2.8716 3.6468 -5.8866 N 0 0 0 0 0 0 -1.6020 3.0897 -5.9842 C 0 0 0 0 0 0 -0.8625 2.9994 -7.0956 N 0 0 0 0 0 0 0.3151 2.3782 -6.7158 N 0 0 0 0 0 0 0.1657 2.1484 -5.4084 C 0 0 0 0 0 0 -1.0016 2.5684 -4.8969 N 0 0 0 0 0 0 -1.3517 2.4281 -3.5442 C 0 0 0 0 0 0 -0.4209 1.8281 -2.7231 C 0 0 0 0 0 0 -0.9045 1.7527 -1.3827 C 0 0 0 0 0 0 -2.1403 2.2722 -1.2263 C 0 0 0 0 0 0 -2.8147 2.9037 -2.6967 S 0 0 0 0 0 0 -2.6702 2.2150 0.1488 C 0 0 0 0 0 0 -1.4635 1.6482 0.9436 C 0 0 0 0 0 0 -0.3745 1.2363 -0.0904 C 0 0 0 0 0 0 0.9083 1.3409 -3.2311 C 0 0 0 0 0 0 1.7191 0.8137 -2.4658 O 0 0 0 0 0 0 1.1400 1.5186 -4.5635 N 0 0 0 0 0 0 2.4140 1.0787 -5.1537 C 0 0 0 0 0 0 3.4191 2.2140 -5.2110 C 0 0 0 0 0 0 4.6029 2.2082 -4.5804 C 0 0 0 0 0 0 -5.6026 6.7289 -13.1752 H 0 0 0 0 0 0 -6.8111 7.9789 -13.4636 H 0 0 0 0 0 0 -5.4760 8.2849 -12.3544 H 0 0 0 0 0 0 -7.7250 6.2357 -11.9095 H 0 0 0 0 0 0 -7.5988 7.7884 -11.0900 H 0 0 0 0 0 0 -7.1208 4.6230 -7.0905 H 0 0 0 0 0 0 -5.4697 3.6614 -5.5441 H 0 0 0 0 0 0 -2.2845 4.8512 -8.2176 H 0 0 0 0 0 0 -3.9263 5.7986 -9.7589 H 0 0 0 0 0 0 -3.2648 3.5237 -4.9685 H 0 0 0 0 0 0 -2.9703 3.2010 0.5055 H 0 0 0 0 0 0 -3.5317 1.5483 0.2000 H 0 0 0 0 0 0 -1.7496 0.8191 1.5916 H 0 0 0 0 0 0 -1.0624 2.4318 1.5876 H 0 0 0 0 0 0 -0.2562 0.1527 -0.1268 H 0 0 0 0 0 0 0.5970 1.6690 0.1518 H 0 0 0 0 0 0 2.8376 0.2331 -4.6084 H 0 0 0 0 0 0 2.2512 0.7078 -6.1664 H 0 0 0 0 0 0 3.1420 3.0705 -5.8111 H 0 0 0 0 0 0 5.2815 3.0449 -4.6618 H 0 0 0 0 0 0 4.9117 1.3696 -3.9725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 28 1 0 0 0 16 17 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 19 26 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 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 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00935537 > 22.7005 > 0.000133958 > 1 > ZINC00935537-350 $$$$ ZINC00935538 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.4301 -6.8442 9.8974 C 0 0 0 0 0 0 -1.9970 -5.5445 10.4751 C 0 0 0 0 0 0 -2.2960 -4.6549 9.4137 O 0 0 0 0 0 0 -2.8075 -3.4403 9.6915 C 0 0 0 0 0 0 -3.0399 -3.0460 10.8358 O 0 0 0 0 0 0 -3.0647 -2.6219 8.4706 C 0 0 0 0 0 0 -3.5973 -1.3204 8.6081 C 0 0 0 0 0 0 -3.8494 -0.5225 7.4750 C 0 0 0 0 0 0 -3.5694 -1.0094 6.1822 C 0 0 0 0 0 0 -3.0442 -2.3113 6.0372 C 0 0 0 0 0 0 -2.7916 -3.1094 7.1702 C 0 0 0 0 0 0 -3.8345 -0.2231 5.1229 N 0 0 0 0 0 0 -3.3185 -0.1022 3.8379 C 0 0 0 0 0 0 -2.3734 -0.8761 3.2926 N 0 0 0 0 0 0 -2.1793 -0.3871 2.0125 N 0 0 0 0 0 0 -3.0289 0.6392 1.9130 C 0 0 0 0 0 0 -3.7614 0.8665 3.0124 N 0 0 0 0 0 0 -4.7098 1.8975 3.1143 C 0 0 0 0 0 0 -4.8830 2.7103 2.0188 C 0 0 0 0 0 0 -5.8851 3.7152 2.2525 C 0 0 0 0 0 0 -6.4223 3.6342 3.5167 C 0 0 0 0 0 0 -5.7334 2.3368 4.4511 S 0 0 0 0 0 0 -7.4718 4.5383 4.0750 C 0 0 0 0 0 0 -7.6074 5.8269 3.2473 C 0 0 0 0 0 0 -7.6037 5.5240 1.7372 C 0 0 0 0 0 0 -6.3261 4.7860 1.2836 C 0 0 0 0 0 0 -4.0714 2.5149 0.7584 C 0 0 0 0 0 0 -4.2015 3.2709 -0.2073 O 0 0 0 0 0 0 -3.1916 1.4731 0.7583 N 0 0 0 0 0 0 -2.3698 1.2045 -0.4333 C 0 0 0 0 0 0 -1.1106 2.0514 -0.4446 C 0 0 0 0 0 0 0.1342 1.5536 -0.4018 C 0 0 0 0 0 0 -2.1481 -7.3227 9.2309 H 0 0 0 0 0 0 -0.5182 -6.6558 9.3303 H 0 0 0 0 0 0 -1.1898 -7.5497 10.6927 H 0 0 0 0 0 0 -1.2735 -5.0853 11.1505 H 0 0 0 0 0 0 -2.9002 -5.7506 11.0514 H 0 0 0 0 0 0 -3.8145 -0.9261 9.5910 H 0 0 0 0 0 0 -4.2539 0.4691 7.6154 H 0 0 0 0 0 0 -2.8316 -2.7165 5.0588 H 0 0 0 0 0 0 -2.3862 -4.0997 7.0229 H 0 0 0 0 0 0 -4.4707 0.5249 5.3424 H 0 0 0 0 0 0 -8.4253 4.0088 4.0811 H 0 0 0 0 0 0 -7.2485 4.7835 5.1139 H 0 0 0 0 0 0 -8.5105 6.3669 3.5340 H 0 0 0 0 0 0 -6.7685 6.4873 3.4716 H 0 0 0 0 0 0 -8.4682 4.8973 1.5137 H 0 0 0 0 0 0 -7.7333 6.4384 1.1573 H 0 0 0 0 0 0 -6.4985 4.3655 0.2922 H 0 0 0 0 0 0 -5.5205 5.5116 1.1644 H 0 0 0 0 0 0 -2.9326 1.4072 -1.3463 H 0 0 0 0 0 0 -2.1079 0.1475 -0.4947 H 0 0 0 0 0 0 -1.2519 3.1226 -0.4961 H 0 0 0 0 0 0 0.3119 0.4886 -0.3481 H 0 0 0 0 0 0 0.9962 2.2046 -0.4170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 29 1 0 0 0 16 17 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 19 27 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00935538 > 8.90393 > 6.43279e-05 > 1 > ZINC00935538-351 $$$$ ZINC00935678 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.7435 -0.8492 -0.2613 C 0 0 0 0 0 0 2.7776 -1.1308 0.8780 C 0 0 0 0 0 0 3.1259 -0.9370 2.1645 C 0 0 0 0 0 0 2.2013 -1.2047 3.2896 C 0 0 0 0 0 0 2.5289 -1.0243 4.4595 O 0 0 0 0 0 0 0.9587 -1.6655 2.9512 O 0 0 0 0 0 0 0.5615 -1.8777 1.6485 C 0 0 0 0 0 0 1.4292 -1.6276 0.5626 C 0 0 0 0 0 0 0.9765 -1.8590 -0.7540 C 0 0 0 0 0 0 -0.3287 -2.3347 -0.9807 C 0 0 0 0 0 0 -1.2041 -2.5875 0.0932 C 0 0 0 0 0 0 -0.7439 -2.3547 1.4129 C 0 0 0 0 0 0 -2.4599 -3.0555 -0.2344 O 0 0 0 0 0 0 -3.4316 -3.2835 0.7940 C 0 0 1 0 0 0 -2.9860 -3.8014 1.6435 H 0 0 0 0 0 0 -4.0571 -1.9474 1.2388 C 0 0 0 0 0 0 -4.5083 -4.2395 0.2542 C 0 0 0 0 0 0 -5.5228 -4.4494 0.9166 O 0 0 0 0 0 0 -4.2491 -4.7880 -0.9447 N 0 0 0 0 0 0 -5.0112 -5.6976 -1.7262 C 0 0 0 0 0 0 -4.6175 -5.8816 -3.0672 C 0 0 0 0 0 0 -5.3149 -6.7743 -3.9030 C 0 0 0 0 0 0 -6.4165 -7.5099 -3.4146 C 0 0 0 0 0 0 -6.8036 -7.3314 -2.0678 C 0 0 0 0 0 0 -6.1100 -6.4374 -1.2299 C 0 0 0 0 0 0 -7.0807 -8.3651 -4.2268 N 0 0 0 0 0 0 -7.7870 -9.5629 -3.7692 C 0 0 0 0 0 0 -9.3027 -9.4311 -4.0101 C 0 0 0 0 0 0 -9.5449 -9.1883 -5.3933 O 0 0 0 0 0 0 -8.9215 -7.9850 -5.8346 C 0 0 0 0 0 0 -7.3955 -8.0674 -5.6252 C 0 0 0 0 0 0 3.3376 -0.0880 -0.9284 H 0 0 0 0 0 0 4.7029 -0.4878 0.1106 H 0 0 0 0 0 0 3.9306 -1.7555 -0.8381 H 0 0 0 0 0 0 4.1097 -0.5731 2.4202 H 0 0 0 0 0 0 1.6188 -1.6754 -1.6021 H 0 0 0 0 0 0 -0.6632 -2.5057 -1.9936 H 0 0 0 0 0 0 -1.3711 -2.5283 2.2731 H 0 0 0 0 0 0 -3.3119 -1.2565 1.6295 H 0 0 0 0 0 0 -4.5586 -1.4546 0.4055 H 0 0 0 0 0 0 -4.7986 -2.1035 2.0235 H 0 0 0 0 0 0 -3.3899 -4.4450 -1.3495 H 0 0 0 0 0 0 -3.7759 -5.3392 -3.4715 H 0 0 0 0 0 0 -4.9801 -6.9027 -4.9210 H 0 0 0 0 0 0 -7.6493 -7.8624 -1.6594 H 0 0 0 0 0 0 -6.4430 -6.3418 -0.2080 H 0 0 0 0 0 0 -7.4073 -10.4211 -4.3254 H 0 0 0 0 0 0 -7.5831 -9.7774 -2.7202 H 0 0 0 0 0 0 -9.7245 -8.6266 -3.4053 H 0 0 0 0 0 0 -9.8110 -10.3501 -3.7178 H 0 0 0 0 0 0 -9.3380 -7.1311 -5.2977 H 0 0 0 0 0 0 -9.1476 -7.8359 -6.8905 H 0 0 0 0 0 0 -6.9456 -7.1280 -5.9462 H 0 0 0 0 0 0 -6.9751 -8.8496 -6.2587 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 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 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00935678 > 14_S_13_17_16_15 > 29.1417 > 0.000107126 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC00935678-352 $$$$ ZINC00936015 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.3107 4.6733 -14.0028 C 0 0 0 0 0 0 7.0659 5.4601 -12.9280 C 0 0 0 0 0 0 6.5531 5.1167 -11.6525 O 0 0 0 0 0 0 7.0753 5.6938 -10.5525 C 0 0 0 0 0 0 7.9887 6.5199 -10.5880 O 0 0 0 0 0 0 6.4315 5.2288 -9.2889 C 0 0 0 0 0 0 6.8804 5.7450 -8.0530 C 0 0 0 0 0 0 6.2963 5.3275 -6.8411 C 0 0 0 0 0 0 5.2510 4.3739 -6.8425 C 0 0 0 0 0 0 4.7925 3.8665 -8.0761 C 0 0 0 0 0 0 5.3778 4.2845 -9.2873 C 0 0 0 0 0 0 4.5940 3.9160 -5.6677 N 0 0 0 0 0 0 4.9991 3.9435 -4.3824 C 0 0 0 0 0 0 6.0898 4.3965 -4.0396 O 0 0 0 0 0 0 4.0402 3.3729 -3.4278 C 0 0 0 0 0 0 4.3073 3.3504 -2.1148 C 0 0 0 0 0 0 3.4150 2.8120 -1.0842 C 0 0 0 0 0 0 3.8072 3.0351 0.2505 C 0 0 0 0 0 0 3.0121 2.6033 1.3205 C 0 0 0 0 0 0 1.7936 1.9364 1.0736 C 0 0 0 0 0 0 1.3993 1.6910 -0.2636 C 0 0 0 0 0 0 2.1978 2.1269 -1.3645 C 0 0 0 0 0 0 1.7399 1.8390 -2.7722 C 0 0 0 0 0 0 0.8473 1.0487 -3.0765 O 0 0 0 0 0 0 2.5440 2.7295 -4.1290 S 0 0 0 0 0 0 0.1934 1.0644 -0.4643 O 0 0 0 0 0 0 0.2291 -0.3405 -0.2575 C 0 0 0 0 0 0 0.9458 1.5121 2.0766 O 0 0 0 0 0 0 1.2883 1.7980 3.4243 C 0 0 0 0 0 0 6.4270 3.5992 -13.8565 H 0 0 0 0 0 0 5.2452 4.9031 -13.9807 H 0 0 0 0 0 0 6.6852 4.9180 -14.9967 H 0 0 0 0 0 0 6.9527 6.5321 -13.0965 H 0 0 0 0 0 0 8.1318 5.2312 -12.9727 H 0 0 0 0 0 0 7.6804 6.4720 -8.0277 H 0 0 0 0 0 0 6.6650 5.7617 -5.9238 H 0 0 0 0 0 0 3.9897 3.1443 -8.1077 H 0 0 0 0 0 0 5.0063 3.8706 -10.2137 H 0 0 0 0 0 0 3.7086 3.4586 -5.8139 H 0 0 0 0 0 0 5.2491 3.7584 -1.7697 H 0 0 0 0 0 0 4.7286 3.5568 0.4678 H 0 0 0 0 0 0 3.3559 2.8086 2.3221 H 0 0 0 0 0 0 -0.7186 -0.7758 -0.5734 H 0 0 0 0 0 0 1.0216 -0.8070 -0.8445 H 0 0 0 0 0 0 0.3785 -0.5952 0.7916 H 0 0 0 0 0 0 1.3699 2.8721 3.5965 H 0 0 0 0 0 0 0.5056 1.4185 4.0810 H 0 0 0 0 0 0 2.2219 1.3118 3.7102 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 25 1 0 0 0 15 16 2 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 28 1 0 0 0 21 22 1 0 0 0 21 26 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 27 43 1 0 0 0 27 44 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 M END > ZINC00936015 > 24.0916 > 0.000100759 > 1 > ZINC00936015-353 $$$$ ZINC00936865 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -0.2578 5.0660 -6.0169 C 0 0 0 0 0 0 -0.6720 6.0240 -5.0551 O 0 0 0 0 0 0 -1.3432 5.5798 -3.9340 C 0 0 0 0 0 0 -1.7121 4.2272 -3.7255 C 0 0 0 0 0 0 -2.3938 3.8356 -2.5555 C 0 0 0 0 0 0 -2.7093 4.8058 -1.5826 C 0 0 0 0 0 0 -2.3527 6.1512 -1.7818 C 0 0 0 0 0 0 -1.6687 6.5487 -2.9573 C 0 0 0 0 0 0 -1.2872 7.8483 -3.2181 O 0 0 0 0 0 0 -1.5958 8.8575 -2.2650 C 0 0 0 0 0 0 -1.1160 10.2344 -2.6914 C 0 0 0 0 0 0 -0.4530 10.4274 -3.9243 C 0 0 0 0 0 0 -0.0160 11.7125 -4.3023 C 0 0 0 0 0 0 -0.2395 12.8115 -3.4503 C 0 0 0 0 0 0 -0.9002 12.6233 -2.2207 C 0 0 0 0 0 0 -1.3374 11.3393 -1.8419 C 0 0 0 0 0 0 -1.9717 11.1719 -0.6565 F 0 0 0 0 0 0 -2.7762 2.3712 -2.3430 C 0 0 1 0 0 0 -2.4606 1.7799 -3.2036 H 0 0 0 0 0 0 -2.1280 1.7634 -1.0908 C 0 0 0 0 0 0 -2.8698 1.3733 -0.0217 C 0 0 0 0 0 0 -2.2814 0.7879 1.2524 C 0 0 0 0 0 0 -0.7988 1.1606 1.4046 C 0 0 0 0 0 0 -0.0070 0.8938 0.1138 C 0 0 0 0 0 0 -0.6586 1.5503 -1.1070 C 0 0 0 0 0 0 0.0537 1.8228 -2.0717 O 0 0 0 0 0 0 -4.2569 1.4838 -0.0396 N 0 0 0 0 0 0 -4.9375 1.8630 -1.1889 C 0 0 0 0 0 0 -4.2269 2.2487 -2.2479 N 0 0 0 0 0 0 -5.0855 2.5286 -3.2556 N 0 0 0 0 0 0 -6.2710 2.2998 -2.6852 C 0 0 0 0 0 0 -6.2432 1.8703 -1.3834 N 0 0 0 0 0 0 0.4100 4.3231 -5.5784 H 0 0 0 0 0 0 -1.1124 4.5633 -6.4714 H 0 0 0 0 0 0 0.2888 5.5706 -6.8133 H 0 0 0 0 0 0 -1.4748 3.4674 -4.4534 H 0 0 0 0 0 0 -3.2309 4.5226 -0.6798 H 0 0 0 0 0 0 -2.6168 6.8613 -1.0140 H 0 0 0 0 0 0 -2.6752 8.9088 -2.1137 H 0 0 0 0 0 0 -1.1292 8.6196 -1.3077 H 0 0 0 0 0 0 -0.2771 9.5899 -4.5848 H 0 0 0 0 0 0 0.4905 11.8525 -5.2467 H 0 0 0 0 0 0 0.0951 13.7973 -3.7392 H 0 0 0 0 0 0 -1.0746 13.4619 -1.5632 H 0 0 0 0 0 0 -2.8458 1.1206 2.1251 H 0 0 0 0 0 0 -2.3800 -0.2980 1.2063 H 0 0 0 0 0 0 -0.3578 0.6072 2.2342 H 0 0 0 0 0 0 -0.7147 2.2174 1.6643 H 0 0 0 0 0 0 0.0585 -0.1779 -0.0733 H 0 0 0 0 0 0 1.0142 1.2629 0.2121 H 0 0 0 0 0 0 -4.8193 1.1815 0.7421 H 0 0 0 0 0 0 -7.1932 2.4397 -3.2308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 32 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 M END > ZINC00936865 > 18_S_29_20_5_19 > 31.3382 > 0.000119724 > 1 > 18_S_29_20_5_19 > 18_S_29_20_5_19 > ZINC00936865-354 $$$$ ZINC00937496 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.9145 -5.2797 5.3084 C 0 0 0 0 0 0 9.7200 -4.0277 4.4307 C 0 0 0 0 0 0 11.1192 -3.4633 4.1020 C 0 0 0 0 0 0 8.9584 -2.9537 5.2324 C 0 0 0 0 0 0 8.9125 -4.4014 3.1739 C 0 0 0 0 0 0 7.6069 -4.9319 3.3202 C 0 0 0 0 0 0 6.8392 -5.2894 2.1945 C 0 0 0 0 0 0 7.3749 -5.1223 0.9060 C 0 0 0 0 0 0 8.6664 -4.5936 0.7349 C 0 0 0 0 0 0 9.4316 -4.2371 1.8636 C 0 0 0 0 0 0 6.3767 -5.5421 -0.5200 S 0 0 0 0 0 0 6.0115 -6.9620 -0.4442 O 0 0 0 0 0 0 7.0097 -4.9801 -1.7219 O 0 0 0 0 0 0 4.9472 -4.6524 -0.2461 N 0 0 1 0 0 0 4.9842 -3.2082 -0.4461 C 0 0 0 0 0 0 3.5882 -2.5980 -0.4520 C 0 0 0 0 0 0 2.6609 -3.2619 -0.9118 O 0 0 0 0 0 0 3.4677 -1.3713 0.0830 N 0 0 0 0 0 0 2.3080 -0.5571 0.2079 C 0 0 0 0 0 0 2.3550 0.4917 1.1511 C 0 0 0 0 0 0 1.2559 1.3557 1.3155 C 0 0 0 0 0 0 0.0995 1.1909 0.5321 C 0 0 0 0 0 0 0.0364 0.1343 -0.4123 C 0 0 0 0 0 0 1.1423 -0.7216 -0.5802 C 0 0 0 0 0 0 -1.0858 -0.0668 -1.1837 O 0 0 0 0 0 0 -2.2537 0.5894 -0.7045 C 0 0 0 0 0 0 -1.9110 2.0436 -0.3457 C 0 0 0 0 0 0 -0.9515 2.0620 0.7058 O 0 0 0 0 0 0 10.4348 -6.0664 4.7604 H 0 0 0 0 0 0 10.5044 -5.0559 6.1979 H 0 0 0 0 0 0 8.9670 -5.6950 5.6512 H 0 0 0 0 0 0 11.0580 -2.5537 3.5033 H 0 0 0 0 0 0 11.6662 -3.2079 5.0103 H 0 0 0 0 0 0 11.7290 -4.1870 3.5595 H 0 0 0 0 0 0 7.9854 -3.3065 5.5738 H 0 0 0 0 0 0 9.5153 -2.6496 6.1194 H 0 0 0 0 0 0 8.7890 -2.0603 4.6303 H 0 0 0 0 0 0 7.1813 -5.0731 4.3026 H 0 0 0 0 0 0 5.8435 -5.6940 2.3060 H 0 0 0 0 0 0 9.0645 -4.4665 -0.2616 H 0 0 0 0 0 0 10.4200 -3.8402 1.6916 H 0 0 0 0 0 0 4.1770 -5.0494 -0.7876 H 0 0 0 0 0 0 5.4440 -2.9880 -1.4107 H 0 0 0 0 0 0 5.6091 -2.7561 0.3243 H 0 0 0 0 0 0 4.3064 -0.9967 0.4950 H 0 0 0 0 0 0 3.2321 0.6444 1.7626 H 0 0 0 0 0 0 1.2995 2.1559 2.0393 H 0 0 0 0 0 0 1.0681 -1.5005 -1.3239 H 0 0 0 0 0 0 -3.0193 0.5587 -1.4799 H 0 0 0 0 0 0 -2.6490 0.0578 0.1623 H 0 0 0 0 0 0 -1.5191 2.5749 -1.2142 H 0 0 0 0 0 0 -2.8045 2.5748 -0.0177 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00937496 > -23.5066 > 7.42911e-05 > 1 > 14_R_11_15_42 > 14_R_11_15_42 > ZINC00937496-355 $$$$ ZINC00937600 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.8420 3.8745 -0.2724 C 0 0 0 0 0 0 3.4362 3.3079 -0.1878 C 0 0 0 0 0 0 3.0925 2.1884 -0.9733 C 0 0 0 0 0 0 1.7946 1.6466 -0.9141 C 0 0 0 0 0 0 0.8234 2.2137 -0.0574 C 0 0 0 0 0 0 1.1651 3.3458 0.7124 C 0 0 0 0 0 0 2.4644 3.8933 0.6578 C 0 0 0 0 0 0 2.7942 5.1087 1.5055 C 0 0 0 0 0 0 -0.5691 1.6550 0.0156 C 0 0 0 0 0 0 -1.5288 2.3964 0.2206 O 0 0 0 0 0 0 -0.6230 0.3148 -0.0471 N 0 0 0 0 0 0 -1.7516 -0.5390 -0.0597 C 0 0 0 0 0 0 -2.9797 -0.1277 -0.4022 N 0 0 0 0 0 0 -3.8698 -1.1916 -0.3374 C 0 0 0 0 0 0 -5.2545 -1.1511 -0.6126 C 0 0 0 0 0 0 -6.0547 -2.3107 -0.5109 C 0 0 0 0 0 0 -5.4706 -3.5308 -0.1187 C 0 0 0 0 0 0 -4.0916 -3.6085 0.1475 C 0 0 0 0 0 0 -3.3027 -2.4467 0.0418 C 0 0 0 0 0 0 -1.5727 -2.2558 0.3154 S 0 0 0 0 0 0 -6.4774 -5.0074 0.0245 S 0 0 0 0 0 0 -7.6588 -4.8532 -0.8354 O 0 0 0 0 0 0 -5.5932 -6.1765 -0.0848 O 0 0 0 0 0 0 -7.0194 -4.9305 1.6599 N 0 0 0 0 0 0 -6.1050 -5.2089 2.7702 C 0 0 0 0 0 0 -6.4856 -4.2025 3.8592 C 0 0 0 0 0 0 -7.9582 -3.9102 3.5834 C 0 0 0 0 0 0 -8.0555 -3.9760 2.0584 C 0 0 0 0 0 0 5.3218 3.8538 0.7062 H 0 0 0 0 0 0 5.4628 3.3013 -0.9612 H 0 0 0 0 0 0 4.8162 4.9057 -0.6251 H 0 0 0 0 0 0 3.8224 1.7435 -1.6343 H 0 0 0 0 0 0 1.5516 0.8041 -1.5450 H 0 0 0 0 0 0 0.4151 3.7933 1.3503 H 0 0 0 0 0 0 3.6030 4.8824 2.2003 H 0 0 0 0 0 0 3.1004 5.9426 0.8737 H 0 0 0 0 0 0 1.9323 5.4324 2.0895 H 0 0 0 0 0 0 0.2747 -0.1390 -0.0540 H 0 0 0 0 0 0 -5.6926 -0.2101 -0.9096 H 0 0 0 0 0 0 -7.1126 -2.2735 -0.7315 H 0 0 0 0 0 0 -3.6567 -4.5587 0.4217 H 0 0 0 0 0 0 -6.2595 -6.2366 3.1012 H 0 0 0 0 0 0 -5.0634 -5.1076 2.4641 H 0 0 0 0 0 0 -5.8995 -3.2900 3.7389 H 0 0 0 0 0 0 -6.3099 -4.5835 4.8658 H 0 0 0 0 0 0 -8.2848 -2.9512 3.9871 H 0 0 0 0 0 0 -8.5797 -4.6901 4.0259 H 0 0 0 0 0 0 -7.8412 -3.0020 1.6181 H 0 0 0 0 0 0 -9.0357 -4.3003 1.7060 H 0 0 0 0 0 0 1 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 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 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00937600 > -1.39214 > 7.18644e-05 > 1 > ZINC00937600-356 $$$$ ZINC00937603 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.6833 -3.8952 0.8440 C 0 0 0 0 0 0 3.7851 -2.8829 -0.3127 C 0 0 1 0 0 0 3.5931 -3.3699 -1.2689 H 0 0 0 0 0 0 2.7055 -1.7969 -0.1844 C 0 0 0 0 0 0 1.5273 -2.1222 -0.0479 O 0 0 0 0 0 0 3.1433 -0.5311 -0.2442 N 0 0 0 0 0 0 2.4098 0.6696 -0.1521 C 0 0 0 0 0 0 3.0994 1.8091 -0.2747 N 0 0 0 0 0 0 2.2333 2.8922 -0.1576 C 0 0 0 0 0 0 2.5844 4.2589 -0.2302 C 0 0 0 0 0 0 1.6089 5.2723 -0.0989 C 0 0 0 0 0 0 0.2590 4.9228 0.0989 C 0 0 0 0 0 0 -0.1215 3.5720 0.1895 C 0 0 0 0 0 0 0.8582 2.5695 0.0557 C 0 0 0 0 0 0 0.6624 0.8209 0.1135 S 0 0 0 0 0 0 -0.9893 6.1997 0.2592 S 0 0 0 0 0 0 -2.1298 5.6371 0.9959 O 0 0 0 0 0 0 -0.3335 7.4427 0.6884 O 0 0 0 0 0 0 -1.5001 6.4260 -1.3723 N 0 0 0 0 0 0 -0.6473 7.1243 -2.3373 C 0 0 0 0 0 0 -0.8325 6.3640 -3.6531 C 0 0 0 0 0 0 -2.2272 5.7566 -3.5273 C 0 0 0 0 0 0 -2.3408 5.4291 -2.0376 C 0 0 0 0 0 0 5.0717 -2.2549 -0.3066 O 0 0 0 0 0 0 6.1648 -2.9141 -0.8292 C 0 0 0 0 0 0 7.3984 -2.2351 -0.7612 C 0 0 0 0 0 0 8.5746 -2.8182 -1.2705 C 0 0 0 0 0 0 8.5282 -4.0958 -1.8578 C 0 0 0 0 0 0 7.3042 -4.7859 -1.9329 C 0 0 0 0 0 0 6.1281 -4.2013 -1.4232 C 0 0 0 0 0 0 2.7088 -4.3851 0.8527 H 0 0 0 0 0 0 4.4397 -4.6749 0.7708 H 0 0 0 0 0 0 3.8131 -3.4013 1.8074 H 0 0 0 0 0 0 4.1421 -0.4414 -0.3588 H 0 0 0 0 0 0 3.6203 4.5205 -0.3818 H 0 0 0 0 0 0 1.8866 6.3163 -0.1456 H 0 0 0 0 0 0 -1.1578 3.3209 0.3656 H 0 0 0 0 0 0 -0.9857 8.1580 -2.4193 H 0 0 0 0 0 0 0.3938 7.1369 -2.0132 H 0 0 0 0 0 0 -0.0890 5.5689 -3.7270 H 0 0 0 0 0 0 -0.7262 7.0048 -4.5290 H 0 0 0 0 0 0 -2.3706 4.8833 -4.1645 H 0 0 0 0 0 0 -2.9799 6.4981 -3.7995 H 0 0 0 0 0 0 -1.9519 4.4313 -1.8338 H 0 0 0 0 0 0 -3.3654 5.4776 -1.6658 H 0 0 0 0 0 0 7.4433 -1.2542 -0.3109 H 0 0 0 0 0 0 9.5118 -2.2844 -1.2094 H 0 0 0 0 0 0 9.4296 -4.5457 -2.2489 H 0 0 0 0 0 0 7.2666 -5.7677 -2.3822 H 0 0 0 0 0 0 5.2142 -4.7690 -1.4993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 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 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00937603 > 2_S_24_4_1_3 > -9.56885 > 8.53977e-05 > 1 > 2_S_24_4_1_3 > 2_S_24_4_1_3 > ZINC00937603-357 $$$$ ZINC00937954 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.2945 -3.6385 4.9203 C 0 0 0 0 0 0 4.9016 -2.5864 3.8926 C 0 0 0 0 0 0 5.1562 -2.7767 2.7063 O 0 0 0 0 0 0 4.2661 -1.5031 4.3705 N 0 0 0 0 0 0 3.7950 -0.3725 3.6518 C 0 0 0 0 0 0 4.3951 0.0825 2.4514 C 0 0 0 0 0 0 3.8902 1.2201 1.7916 C 0 0 0 0 0 0 2.7845 1.9057 2.3273 C 0 0 0 0 0 0 2.2012 1.4810 3.5359 C 0 0 0 0 0 0 2.7084 0.3456 4.1979 C 0 0 0 0 0 0 2.1150 3.3273 1.4628 S 0 0 0 0 0 0 3.2472 4.0985 0.9276 O 0 0 0 0 0 0 1.1398 3.9876 2.3403 O 0 0 0 0 0 0 1.2782 2.6098 0.0992 N 0 0 1 0 0 0 2.1266 2.3861 -1.0917 C 0 0 0 0 0 0 1.3102 2.0933 -2.3514 C 0 0 0 0 0 0 0.3550 0.9115 -2.1765 C 0 0 1 0 0 0 1.0808 -0.4511 -2.0433 C 0 0 0 0 0 0 0.1018 -1.6157 -1.8058 C 0 0 0 0 0 0 -0.8230 -1.3451 -0.6092 C 0 0 0 0 0 0 -1.5439 0.0075 -0.7555 C 0 0 0 0 0 0 -0.5588 1.1913 -0.9616 C 0 0 1 0 0 0 -1.1628 2.0641 -1.2143 H 0 0 0 0 0 0 0.2332 1.5639 0.3356 C 0 0 2 0 0 0 0.7782 0.6748 0.6514 H 0 0 0 0 0 0 -0.7483 1.8880 1.4597 C 0 0 0 0 0 0 -1.5197 3.0697 1.4144 C 0 0 0 0 0 0 -2.4470 3.3539 2.4352 C 0 0 0 0 0 0 -2.6179 2.4523 3.5028 C 0 0 0 0 0 0 -1.8613 1.2659 3.5488 C 0 0 0 0 0 0 -0.9318 0.9832 2.5293 C 0 0 0 0 0 0 -0.6349 0.8615 -3.6675 Cl 0 0 0 0 0 0 4.4093 -4.0563 5.3995 H 0 0 0 0 0 0 5.8360 -4.4537 4.4392 H 0 0 0 0 0 0 5.9414 -3.2073 5.6842 H 0 0 0 0 0 0 4.0456 -1.5254 5.3532 H 0 0 0 0 0 0 5.2497 -0.4244 2.0264 H 0 0 0 0 0 0 4.3503 1.5751 0.8817 H 0 0 0 0 0 0 1.3607 2.0263 3.9423 H 0 0 0 0 0 0 2.2450 0.0284 5.1209 H 0 0 0 0 0 0 2.7252 3.2765 -1.2868 H 0 0 0 0 0 0 2.8317 1.5809 -0.8921 H 0 0 0 0 0 0 0.7390 2.9867 -2.6092 H 0 0 0 0 0 0 1.9801 1.9130 -3.1930 H 0 0 0 0 0 0 1.6706 -0.6472 -2.9396 H 0 0 0 0 0 0 1.7908 -0.4273 -1.2174 H 0 0 0 0 0 0 -0.5008 -1.7806 -2.7000 H 0 0 0 0 0 0 0.6574 -2.5403 -1.6442 H 0 0 0 0 0 0 -1.5592 -2.1459 -0.5266 H 0 0 0 0 0 0 -0.2493 -1.3702 0.3174 H 0 0 0 0 0 0 -2.2225 -0.0489 -1.6070 H 0 0 0 0 0 0 -2.1950 0.1780 0.1015 H 0 0 0 0 0 0 -1.3805 3.7717 0.6048 H 0 0 0 0 0 0 -3.0206 4.2687 2.4009 H 0 0 0 0 0 0 -3.3283 2.6732 4.2862 H 0 0 0 0 0 0 -1.9964 0.5727 4.3661 H 0 0 0 0 0 0 -0.3632 0.0659 2.5718 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00937954 > 17_S_32_22_16_18 > 22_S_17_24_21_23 > 24_R_14_26_22_25 > 10.2468 > 7.83774e-05 > 1 > 14_S_11_24_15 > 17_S_32_22_16_18 > 22_S_17_24_21_23 > 24_R_14_26_22_25 > 14_S_11_24_15 > 17_S_32_22_16_18 > 22_S_17_24_21_23 > 24_R_14_26_22_25 > ZINC00937954-358 $$$$ ZINC00938704 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.6340 8.9255 0.8221 C 0 0 0 0 0 0 -6.7164 8.8860 1.9049 O 0 0 0 0 0 0 -5.6778 7.9831 1.8431 C 0 0 0 0 0 0 -4.7861 7.9607 2.9320 C 0 0 0 0 0 0 -3.6966 7.0701 2.9577 C 0 0 0 0 0 0 -3.4730 6.1765 1.8838 C 0 0 0 0 0 0 -4.3678 6.1993 0.7877 C 0 0 0 0 0 0 -5.4580 7.0903 0.7663 C 0 0 0 0 0 0 -2.3660 5.2663 1.9056 N 0 0 0 0 0 0 -2.4550 3.9554 1.5952 C 0 0 0 0 0 0 -3.4651 3.3262 1.2752 O 0 0 0 0 0 0 -1.1277 3.4083 1.7284 C 0 0 0 0 0 0 -0.3245 4.3949 2.1401 C 0 0 0 0 0 0 -1.1033 5.6064 2.2463 C 0 0 0 0 0 0 -0.7010 6.7247 2.5732 O 0 0 0 0 0 0 1.3479 4.2754 2.5680 Cl 0 0 0 0 0 0 -0.9057 2.0510 1.4995 N 0 0 0 0 0 0 0.1729 1.4433 0.9672 C 0 0 0 0 0 0 1.1149 2.1288 0.1674 C 0 0 0 0 0 0 2.2168 1.4449 -0.3814 C 0 0 0 0 0 0 2.3983 0.0657 -0.1346 C 0 0 0 0 0 0 1.4308 -0.6274 0.6227 C 0 0 0 0 0 0 0.3282 0.0571 1.1707 C 0 0 0 0 0 0 3.5560 -0.6850 -0.7352 C 0 0 0 0 0 0 3.3146 -1.6917 -1.4010 O 0 0 0 0 0 0 4.8157 -0.2202 -0.5300 N 0 0 0 0 0 0 5.9639 -0.7604 -1.2773 C 0 0 0 0 0 0 6.7602 0.3746 -1.9486 C 0 0 0 0 0 0 7.1817 1.4459 -0.9331 C 0 0 0 0 0 0 5.9721 1.9391 -0.1272 C 0 0 0 0 0 0 5.2093 0.7588 0.5002 C 0 0 0 0 0 0 -7.1373 9.1929 -0.1115 H 0 0 0 0 0 0 -8.1468 7.9706 0.6993 H 0 0 0 0 0 0 -8.3919 9.6832 1.0206 H 0 0 0 0 0 0 -4.9415 8.6381 3.7587 H 0 0 0 0 0 0 -3.0353 7.0862 3.8123 H 0 0 0 0 0 0 -4.2309 5.5299 -0.0496 H 0 0 0 0 0 0 -6.1130 7.0668 -0.0905 H 0 0 0 0 0 0 -1.7547 1.4965 1.4989 H 0 0 0 0 0 0 0.9997 3.1801 -0.0484 H 0 0 0 0 0 0 2.9225 1.9819 -0.9986 H 0 0 0 0 0 0 1.5371 -1.6912 0.7838 H 0 0 0 0 0 0 -0.3928 -0.4948 1.7564 H 0 0 0 0 0 0 6.6029 -1.3107 -0.5855 H 0 0 0 0 0 0 5.6645 -1.4791 -2.0425 H 0 0 0 0 0 0 6.1493 0.8317 -2.7286 H 0 0 0 0 0 0 7.6401 -0.0322 -2.4486 H 0 0 0 0 0 0 7.6631 2.2815 -1.4428 H 0 0 0 0 0 0 7.9262 1.0287 -0.2534 H 0 0 0 0 0 0 5.3048 2.5064 -0.7771 H 0 0 0 0 0 0 6.3006 2.6282 0.6520 H 0 0 0 0 0 0 4.3774 1.1283 1.0984 H 0 0 0 0 0 0 5.8582 0.2488 1.2136 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 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00938704 > 78.8297 > 9.03094e-05 > 1 > ZINC00938704-359 $$$$ ZINC00939565 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.0387 -6.4956 -1.9916 C 0 0 0 0 0 0 -3.2659 -6.7435 -1.1107 C 0 0 0 0 0 0 -3.1211 -6.0213 0.0991 O 0 0 0 0 0 0 -4.1099 -6.0583 1.0080 C 0 0 0 0 0 0 -5.1531 -6.7044 0.9014 O 0 0 0 0 0 0 -3.8223 -5.2107 2.2482 C 0 0 0 0 0 0 -3.9620 -3.7623 1.8661 C 0 0 0 0 0 0 -5.1210 -3.0855 1.5625 C 0 0 0 0 0 0 -4.8300 -1.4070 1.1912 S 0 0 0 0 0 0 -3.1163 -1.6873 1.4915 C 0 0 0 0 0 0 -2.8267 -2.9420 1.8384 N 0 0 0 0 0 0 -2.0583 -0.7621 1.4080 N 0 0 0 0 0 0 -2.1119 0.5251 1.0400 C 0 0 0 0 0 0 -3.1484 1.1181 0.7463 O 0 0 0 0 0 0 -0.7679 1.2822 1.0245 C 0 0 1 0 0 0 -0.1234 0.8016 1.7639 H 0 0 0 0 0 0 -0.0032 1.1822 -0.3380 C 0 0 0 0 0 0 0.2832 -0.2709 -0.7702 C 0 0 0 0 0 0 1.3328 1.9540 -0.3062 C 0 0 0 0 0 0 -1.0165 2.6675 1.4869 N 0 0 0 0 0 0 -1.4037 3.7318 0.7286 C 0 0 0 0 0 0 -1.5116 3.8200 -0.4939 O 0 0 0 0 0 0 -1.6724 4.8474 1.6693 C 0 0 0 0 0 0 -2.0717 6.1707 1.4192 C 0 0 0 0 0 0 -2.2520 7.0095 2.5461 C 0 0 0 0 0 0 -2.0355 6.5176 3.8616 C 0 0 0 0 0 0 -1.6342 5.1766 4.0774 C 0 0 0 0 0 0 -1.4637 4.3742 2.9371 C 0 0 0 0 0 0 -1.0615 2.9538 2.8130 C 0 0 0 0 0 0 -0.8197 2.2027 3.7587 O 0 0 0 0 0 0 -1.9321 -5.4356 -2.2234 H 0 0 0 0 0 0 -1.1263 -6.8248 -1.4941 H 0 0 0 0 0 0 -2.1216 -7.0378 -2.9334 H 0 0 0 0 0 0 -3.3696 -7.8082 -0.8965 H 0 0 0 0 0 0 -4.1710 -6.4224 -1.6286 H 0 0 0 0 0 0 -2.8181 -5.4308 2.6098 H 0 0 0 0 0 0 -4.5219 -5.4773 3.0399 H 0 0 0 0 0 0 -6.1286 -3.4736 1.5245 H 0 0 0 0 0 0 -1.1534 -1.1351 1.6391 H 0 0 0 0 0 0 -0.6222 1.6073 -1.1291 H 0 0 0 0 0 0 0.8540 -0.8114 -0.0144 H 0 0 0 0 0 0 -0.6331 -0.8282 -0.9671 H 0 0 0 0 0 0 0.8602 -0.2963 -1.6955 H 0 0 0 0 0 0 1.8594 1.8641 -1.2569 H 0 0 0 0 0 0 1.1946 3.0201 -0.1312 H 0 0 0 0 0 0 1.9940 1.5739 0.4732 H 0 0 0 0 0 0 -2.2348 6.5239 0.4104 H 0 0 0 0 0 0 -2.5606 8.0355 2.4033 H 0 0 0 0 0 0 -2.1813 7.1741 4.7077 H 0 0 0 0 0 0 -1.4675 4.7822 5.0701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 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 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC00939565 > 15_R_20_13_17_16 > -3.35967 > 0.000110821 > 1 > 15_R_20_13_17_16 > 15_R_20_13_17_16 > ZINC00939565-360 $$$$ ZINC00940635 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.5452 3.1147 6.9247 C 0 0 0 0 0 0 4.0997 2.6559 6.7256 C 0 0 0 0 0 0 3.2410 3.6054 7.3407 O 0 0 0 0 0 0 1.8817 3.3924 7.2808 C 0 0 0 0 0 0 1.0599 4.3592 7.8977 C 0 0 0 0 0 0 -0.3432 4.2306 7.8803 C 0 0 0 0 0 0 -0.9308 3.1237 7.2418 C 0 0 0 0 0 0 -0.1266 2.1439 6.6297 C 0 0 0 0 0 0 1.2757 2.2785 6.6445 C 0 0 0 0 0 0 -2.7182 2.9861 7.1860 S 0 0 0 0 0 0 -3.2783 3.4364 8.4677 O 0 0 0 0 0 0 -3.1106 1.7041 6.5834 O 0 0 0 0 0 0 -3.1975 4.2015 6.0614 N 0 0 0 0 0 0 -2.6663 4.5358 4.8680 C 0 0 0 0 0 0 -1.9291 3.5787 4.1263 C 0 0 0 0 0 0 -1.3402 3.9294 2.8909 C 0 0 0 0 0 0 -0.5407 3.1590 2.0017 C 0 0 0 0 0 0 -0.2922 4.0520 0.9751 C 0 0 0 0 0 0 -0.8830 5.2908 1.1877 O 0 0 0 0 0 0 -1.5404 5.2225 2.4020 C 0 0 0 0 0 0 -2.2811 6.1948 3.0913 C 0 0 0 0 0 0 -2.8506 5.8506 4.3466 C 0 0 0 0 0 0 -3.5859 6.8400 5.0462 C 0 0 0 0 0 0 -3.7506 8.1301 4.5035 C 0 0 0 0 0 0 -3.1835 8.4532 3.2566 C 0 0 0 0 0 0 -2.4469 7.4850 2.5496 C 0 0 0 0 0 0 0.4884 3.9697 -0.2965 C 0 0 0 0 0 0 -0.0652 1.7649 2.1958 C 0 0 0 0 0 0 -0.0993 1.1940 3.2845 O 0 0 0 0 0 0 0.4833 1.0253 0.9832 C 0 0 0 0 0 0 5.7878 3.1880 7.9850 H 0 0 0 0 0 0 6.2442 2.4143 6.4678 H 0 0 0 0 0 0 5.7084 4.0944 6.4753 H 0 0 0 0 0 0 3.9625 1.6708 7.1744 H 0 0 0 0 0 0 3.8826 2.5804 5.6589 H 0 0 0 0 0 0 1.5142 5.2094 8.3854 H 0 0 0 0 0 0 -0.9728 4.9733 8.3476 H 0 0 0 0 0 0 -0.5878 1.2997 6.1367 H 0 0 0 0 0 0 1.8593 1.5141 6.1547 H 0 0 0 0 0 0 -3.8525 4.8539 6.4551 H 0 0 0 0 0 0 -1.8187 2.5709 4.4941 H 0 0 0 0 0 0 -4.0340 6.6323 6.0055 H 0 0 0 0 0 0 -4.3146 8.8751 5.0464 H 0 0 0 0 0 0 -3.3115 9.4432 2.8429 H 0 0 0 0 0 0 -2.0075 7.7312 1.5934 H 0 0 0 0 0 0 0.0427 3.2501 -0.9828 H 0 0 0 0 0 0 0.5143 4.9354 -0.8025 H 0 0 0 0 0 0 1.5190 3.6721 -0.1039 H 0 0 0 0 0 0 0.5876 -0.0356 1.2097 H 0 0 0 0 0 0 1.4626 1.4166 0.7112 H 0 0 0 0 0 0 -0.1935 1.1295 0.1360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 20 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 27 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 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 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00940635 > 4.49204 > 9.18239e-05 > 1 > ZINC00940635-361 $$$$ ZINC00941363 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1786 10.5636 3.8494 C 0 0 0 0 0 0 -0.9565 10.5507 2.8219 C 0 0 0 0 0 0 -1.1477 9.2258 2.3587 O 0 0 0 0 0 0 -2.1008 8.9746 1.4425 C 0 0 0 0 0 0 -2.8387 9.8377 0.9653 O 0 0 0 0 0 0 -2.1854 7.5637 1.0561 C 0 0 0 0 0 0 -3.0333 6.9497 0.1578 C 0 0 0 0 0 0 -2.8204 5.5699 0.0450 N 0 0 0 0 0 0 -1.8374 5.1445 0.8376 C 0 0 0 0 0 0 -1.0857 6.4164 1.7937 S 0 0 0 0 0 0 -1.5203 3.7722 0.8202 N 0 0 0 0 0 0 -0.5587 3.1367 1.5035 C 0 0 0 0 0 0 0.1957 3.6839 2.3057 O 0 0 0 0 0 0 -0.4436 1.6178 1.2600 C 0 0 1 0 0 0 -1.4371 1.2650 0.9744 H 0 0 0 0 0 0 0.5022 1.2392 0.0713 C 0 0 0 0 0 0 0.0888 1.8884 -1.2657 C 0 0 0 0 0 0 0.5863 -0.2881 -0.1334 C 0 0 0 0 0 0 -0.0974 0.9722 2.5476 N 0 0 0 0 0 0 1.1491 0.7872 3.0673 C 0 0 0 0 0 0 2.2471 0.9923 2.5516 O 0 0 0 0 0 0 0.9618 0.2455 4.4359 C 0 0 0 0 0 0 1.9098 -0.1458 5.3959 C 0 0 0 0 0 0 1.4102 -0.6278 6.6304 C 0 0 0 0 0 0 0.0116 -0.7038 6.8697 C 0 0 0 0 0 0 -0.9166 -0.2995 5.8793 C 0 0 0 0 0 0 -0.3857 0.1716 4.6671 C 0 0 0 0 0 0 -1.0662 0.6665 3.4478 C 0 0 0 0 0 0 -2.2861 0.7682 3.3114 O 0 0 0 0 0 0 -4.1106 7.5816 -0.6724 C 0 0 0 0 0 0 -0.0566 9.9238 4.7002 H 0 0 0 0 0 0 1.1097 10.2069 3.4084 H 0 0 0 0 0 0 0.3505 11.5720 4.2256 H 0 0 0 0 0 0 -0.7134 11.2049 1.9832 H 0 0 0 0 0 0 -1.8778 10.9222 3.2730 H 0 0 0 0 0 0 -2.0871 3.2163 0.2024 H 0 0 0 0 0 0 1.5067 1.6097 0.2796 H 0 0 0 0 0 0 -0.9330 1.6268 -1.5422 H 0 0 0 0 0 0 0.1646 2.9757 -1.2344 H 0 0 0 0 0 0 0.7406 1.5608 -2.0767 H 0 0 0 0 0 0 1.2376 -0.5351 -0.9726 H 0 0 0 0 0 0 0.9949 -0.8036 0.7347 H 0 0 0 0 0 0 -0.3945 -0.7168 -0.3414 H 0 0 0 0 0 0 2.9699 -0.0764 5.1949 H 0 0 0 0 0 0 2.1017 -0.9390 7.4006 H 0 0 0 0 0 0 -0.3482 -1.0725 7.8198 H 0 0 0 0 0 0 -1.9843 -0.3466 6.0426 H 0 0 0 0 0 0 -3.6998 8.3440 -1.3344 H 0 0 0 0 0 0 -4.6247 6.8488 -1.2947 H 0 0 0 0 0 0 -4.8605 8.0613 -0.0432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 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 18 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 18 42 1 0 0 0 18 43 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00941363 > 14_R_19_12_16_15 > -16.753 > 8.72252e-05 > 1 > 14_R_19_12_16_15 > 14_R_19_12_16_15 > ZINC00941363-362 $$$$ ZINC00943456 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5568 3.1715 0.9902 C 0 0 0 0 0 0 -0.1673 1.6792 1.0431 C 0 0 0 0 0 0 -1.3594 0.8439 0.5326 C 0 0 0 0 0 0 0.3160 1.2507 2.4685 C 0 0 1 0 0 0 -0.5421 1.3937 3.1288 H 0 0 0 0 0 0 0.7193 -0.2349 2.5633 C 0 0 0 0 0 0 1.8809 -0.5647 2.3313 O 0 0 0 0 0 0 -0.2497 -1.0860 2.9409 N 0 0 0 0 0 0 -0.1960 -2.4971 3.0977 C 0 0 0 0 0 0 0.7750 -3.3187 2.4780 C 0 0 0 0 0 0 0.7506 -4.7150 2.6627 C 0 0 0 0 0 0 -0.2478 -5.3201 3.4624 C 0 0 0 0 0 0 -1.2220 -4.4962 4.0687 C 0 0 0 0 0 0 -1.1987 -3.1001 3.8849 C 0 0 0 0 0 0 -0.2998 -6.7957 3.6789 C 0 0 0 0 0 0 -1.1608 -7.3499 4.3647 O 0 0 0 0 0 0 0.6976 -7.4557 3.0474 O 0 0 0 0 0 0 0.8048 -8.8707 3.1292 C 0 0 0 0 0 0 1.3281 -9.3779 1.7800 C 0 0 0 0 0 0 1.7409 -9.2479 4.2867 C 0 0 0 0 0 0 1.4315 2.0618 3.0083 N 0 0 0 0 0 0 2.5249 2.5138 2.3317 C 0 0 0 0 0 0 2.7715 2.4673 1.1271 O 0 0 0 0 0 0 3.4207 3.1329 3.3397 C 0 0 0 0 0 0 4.6615 3.7723 3.1819 C 0 0 0 0 0 0 5.2823 4.2652 4.3556 C 0 0 0 0 0 0 4.6644 4.1101 5.6258 C 0 0 0 0 0 0 3.4127 3.4589 5.7486 C 0 0 0 0 0 0 2.8258 2.9842 4.5640 C 0 0 0 0 0 0 1.5472 2.2686 4.3446 C 0 0 0 0 0 0 0.7587 1.9414 5.2329 O 0 0 0 0 0 0 0.2808 3.8292 1.2184 H 0 0 0 0 0 0 -1.3579 3.3994 1.6939 H 0 0 0 0 0 0 -0.9045 3.4497 -0.0054 H 0 0 0 0 0 0 0.6378 1.5123 0.3263 H 0 0 0 0 0 0 -1.6934 1.1964 -0.4441 H 0 0 0 0 0 0 -1.0981 -0.2072 0.4057 H 0 0 0 0 0 0 -2.2115 0.9017 1.2104 H 0 0 0 0 0 0 -1.1251 -0.6546 3.1887 H 0 0 0 0 0 0 1.5470 -2.9012 1.8487 H 0 0 0 0 0 0 1.5097 -5.3122 2.1784 H 0 0 0 0 0 0 -1.9957 -4.9363 4.6825 H 0 0 0 0 0 0 -1.9570 -2.4984 4.3643 H 0 0 0 0 0 0 -0.1755 -9.3193 3.2994 H 0 0 0 0 0 0 2.3065 -8.9552 1.5492 H 0 0 0 0 0 0 1.4232 -10.4639 1.7789 H 0 0 0 0 0 0 0.6488 -9.1054 0.9719 H 0 0 0 0 0 0 1.3469 -8.8935 5.2398 H 0 0 0 0 0 0 1.8555 -10.3294 4.3616 H 0 0 0 0 0 0 2.7322 -8.8136 4.1536 H 0 0 0 0 0 0 5.1161 3.8765 2.2065 H 0 0 0 0 0 0 6.2390 4.7630 4.2841 H 0 0 0 0 0 0 5.1567 4.4916 6.5091 H 0 0 0 0 0 0 2.9275 3.3280 6.7058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC00943456 > 4_S_21_6_2_5 > 13.0992 > 8.39194e-05 > 1 > 4_S_21_6_2_5 > 4_S_21_6_2_5 > ZINC00943456-363 $$$$ ZINC00944851 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 14.4225 3.6859 2.5103 C 0 0 0 0 0 0 12.9158 3.9538 2.4235 C 0 0 0 0 0 0 12.6393 4.9829 1.4097 N 0 0 0 0 0 0 12.4772 6.3707 1.8754 C 0 0 0 0 0 0 11.1331 6.5946 2.5866 C 0 0 0 0 0 0 12.2169 4.5260 -0.2108 S 0 0 0 0 0 0 12.8282 3.2131 -0.4661 O 0 0 0 0 0 0 12.5032 5.6737 -1.0839 O 0 0 0 0 0 0 10.4407 4.3050 -0.1207 C 0 0 0 0 0 0 9.5818 5.3358 -0.5473 C 0 0 0 0 0 0 8.1857 5.1592 -0.4647 C 0 0 0 0 0 0 7.6435 3.9483 0.0233 C 0 0 0 0 0 0 8.5180 2.9201 0.4533 C 0 0 0 0 0 0 9.9147 3.0970 0.3757 C 0 0 0 0 0 0 6.1522 3.7876 0.1176 C 0 0 0 0 0 0 5.4450 4.7584 0.3779 O 0 0 0 0 0 0 5.7104 2.5589 -0.1974 N 0 0 0 0 0 0 4.3931 2.0400 -0.1692 C 0 0 0 0 0 0 3.3797 2.6351 0.4731 N 0 0 0 0 0 0 2.2218 1.8804 0.3294 C 0 0 0 0 0 0 0.9467 2.1860 0.8455 C 0 0 0 0 0 0 -0.1535 1.3319 0.6338 C 0 0 0 0 0 0 0.0008 0.1344 -0.1079 C 0 0 0 0 0 0 1.2685 -0.1861 -0.6287 C 0 0 0 0 0 0 2.3616 0.6731 -0.4140 C 0 0 0 0 0 0 4.0307 0.4988 -0.9519 S 0 0 0 0 0 0 -1.0143 -0.7589 -0.3637 O 0 0 0 0 0 0 -2.3122 -0.4693 0.1357 C 0 0 0 0 0 0 -3.2503 -1.6012 -0.2851 C 0 0 0 0 0 0 14.8153 3.3438 1.5519 H 0 0 0 0 0 0 14.9702 4.5850 2.7932 H 0 0 0 0 0 0 14.6399 2.9158 3.2505 H 0 0 0 0 0 0 12.5355 4.2602 3.3974 H 0 0 0 0 0 0 12.3932 3.0338 2.1607 H 0 0 0 0 0 0 13.3008 6.6198 2.5454 H 0 0 0 0 0 0 12.5657 7.0510 1.0271 H 0 0 0 0 0 0 10.2891 6.3804 1.9332 H 0 0 0 0 0 0 11.0309 5.9760 3.4775 H 0 0 0 0 0 0 11.0398 7.6337 2.9031 H 0 0 0 0 0 0 9.9992 6.2581 -0.9255 H 0 0 0 0 0 0 7.5252 5.9563 -0.7791 H 0 0 0 0 0 0 8.1295 1.9971 0.8593 H 0 0 0 0 0 0 10.5902 2.3168 0.6952 H 0 0 0 0 0 0 6.4198 1.9260 -0.5257 H 0 0 0 0 0 0 0.8265 3.0976 1.4100 H 0 0 0 0 0 0 -1.1066 1.6184 1.0518 H 0 0 0 0 0 0 1.3974 -1.0956 -1.1953 H 0 0 0 0 0 0 -2.2943 -0.3935 1.2241 H 0 0 0 0 0 0 -2.6747 0.4769 -0.2691 H 0 0 0 0 0 0 -3.2910 -1.6896 -1.3709 H 0 0 0 0 0 0 -2.9121 -2.5567 0.1163 H 0 0 0 0 0 0 -4.2633 -1.4244 0.0760 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00944851 > -10.6632 > 9.10903e-05 > 1 > ZINC00944851-364 $$$$ ZINC00946509 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.2393 1.5838 -0.1241 C 0 0 0 0 0 0 -0.8524 1.8820 1.2291 C 0 0 0 0 0 0 -2.2013 1.5606 1.4792 C 0 0 0 0 0 0 -2.7806 1.8312 2.7369 C 0 0 0 0 0 0 -2.0188 2.4281 3.7711 C 0 0 0 0 0 0 -0.6545 2.7426 3.4951 C 0 0 0 0 0 0 -0.0748 2.4741 2.2426 C 0 0 0 0 0 0 0.0900 3.4706 4.9155 S 0 0 0 0 0 0 -1.4623 3.2943 5.7525 C 0 0 0 0 0 0 -2.4635 2.7501 5.0548 N 0 0 0 0 0 0 -1.7533 3.6782 7.0786 N 0 0 0 0 0 0 -0.9417 4.2482 7.9809 C 0 0 0 0 0 0 0.2600 4.4519 7.8239 O 0 0 0 0 0 0 -1.5935 4.5615 9.2984 C 0 0 0 0 0 0 -2.9275 5.0344 9.3603 C 0 0 0 0 0 0 -3.5143 5.3445 10.6043 C 0 0 0 0 0 0 -2.7651 5.1968 11.7873 C 0 0 0 0 0 0 -1.4389 4.7281 11.7389 C 0 0 0 0 0 0 -0.8525 4.4215 10.4944 C 0 0 0 0 0 0 -3.5083 5.6035 13.3662 S 0 0 0 0 0 0 -4.9698 5.5275 13.2226 O 0 0 0 0 0 0 -2.8173 4.8392 14.4152 O 0 0 0 0 0 0 -3.0965 7.2751 13.5864 N 0 0 0 0 0 0 -1.7310 7.6450 14.0097 C 0 0 0 0 0 0 -0.8991 8.1838 12.8313 C 0 0 0 0 0 0 -1.6260 9.3268 12.1130 C 0 0 0 0 0 0 -3.0115 8.8532 11.6581 C 0 0 0 0 0 0 -3.8338 8.3163 12.8436 C 0 0 0 0 0 0 -4.2350 1.4789 2.9885 C 0 0 0 0 0 0 0.1847 0.5793 -0.1331 H 0 0 0 0 0 0 0.5543 2.2935 -0.3605 H 0 0 0 0 0 0 -0.9883 1.6461 -0.9144 H 0 0 0 0 0 0 -2.7951 1.1026 0.7006 H 0 0 0 0 0 0 0.9622 2.7245 2.0724 H 0 0 0 0 0 0 -2.6966 3.5021 7.3793 H 0 0 0 0 0 0 -3.5076 5.1767 8.4596 H 0 0 0 0 0 0 -4.5316 5.7048 10.6623 H 0 0 0 0 0 0 -0.8792 4.6160 12.6565 H 0 0 0 0 0 0 0.1713 4.0743 10.4560 H 0 0 0 0 0 0 -1.8066 8.4059 14.7874 H 0 0 0 0 0 0 -1.2334 6.7909 14.4708 H 0 0 0 0 0 0 -0.6883 7.3827 12.1233 H 0 0 0 0 0 0 0.0699 8.5296 13.1932 H 0 0 0 0 0 0 -1.0424 9.6662 11.2567 H 0 0 0 0 0 0 -1.7276 10.1809 12.7837 H 0 0 0 0 0 0 -2.9026 8.0808 10.8971 H 0 0 0 0 0 0 -3.5467 9.6754 11.1816 H 0 0 0 0 0 0 -4.7933 7.9279 12.5000 H 0 0 0 0 0 0 -4.0664 9.1299 13.5316 H 0 0 0 0 0 0 -4.7989 2.3755 3.2480 H 0 0 0 0 0 0 -4.6999 1.0244 2.1136 H 0 0 0 0 0 0 -4.3127 0.7772 3.8196 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 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 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 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00946509 > -5.17129 > 8.20032e-05 > 1 > ZINC00946509-365 $$$$ ZINC00948378 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9707 -7.8672 -10.7196 C 0 0 0 0 0 0 3.6661 -6.9478 -9.7295 C 0 0 0 0 0 0 2.9847 -6.5365 -8.5694 C 0 0 0 0 0 0 3.6448 -5.6892 -7.6697 C 0 0 0 0 0 0 4.8968 -5.2381 -7.8436 N 0 0 0 0 0 0 5.5649 -5.6223 -8.9497 C 0 0 0 0 0 0 4.9895 -6.4821 -9.9297 C 0 0 0 0 0 0 5.7381 -6.8524 -11.0718 C 0 0 0 0 0 0 7.0508 -6.3759 -11.2467 C 0 0 0 0 0 0 7.6239 -5.5276 -10.2836 C 0 0 0 0 0 0 6.8802 -5.1587 -9.1475 C 0 0 0 0 0 0 2.8331 -5.1465 -6.2048 S 0 0 0 0 0 0 4.0504 -4.1235 -5.3075 C 0 0 0 0 0 0 3.5545 -3.5467 -3.9823 C 0 0 0 0 0 0 4.3532 -2.9702 -3.2482 O 0 0 0 0 0 0 2.2520 -3.7232 -3.7010 N 0 0 0 0 0 0 1.5016 -3.3165 -2.5659 C 0 0 0 0 0 0 0.2842 -3.9849 -2.3290 C 0 0 0 0 0 0 -0.5359 -3.6378 -1.2339 C 0 0 0 0 0 0 -0.1235 -2.5933 -0.3723 C 0 0 0 0 0 0 1.0887 -1.8984 -0.6021 C 0 0 0 0 0 0 1.8925 -2.2661 -1.7039 C 0 0 0 0 0 0 1.5391 -0.7856 0.2842 C 0 0 0 0 0 0 2.5638 -0.1295 0.0928 O 0 0 0 0 0 0 0.7070 -0.5665 1.3195 O 0 0 0 0 0 0 1.0127 0.4601 2.2465 C 0 0 0 0 0 0 -1.8104 -4.3823 -1.0209 C 0 0 0 0 0 0 -2.2001 -5.2880 -1.7602 O 0 0 0 0 0 0 -2.4930 -3.9643 0.0602 O 0 0 0 0 0 0 -3.7239 -4.5856 0.3850 C 0 0 0 0 0 0 3.5245 -8.8003 -10.8279 H 0 0 0 0 0 0 1.9608 -8.1150 -10.3922 H 0 0 0 0 0 0 2.8965 -7.3895 -11.6970 H 0 0 0 0 0 0 1.9746 -6.8579 -8.3608 H 0 0 0 0 0 0 5.3210 -7.5023 -11.8253 H 0 0 0 0 0 0 7.6200 -6.6616 -12.1215 H 0 0 0 0 0 0 8.6318 -5.1598 -10.4144 H 0 0 0 0 0 0 7.3164 -4.5079 -8.4056 H 0 0 0 0 0 0 4.3604 -3.2974 -5.9478 H 0 0 0 0 0 0 4.9394 -4.7240 -5.1125 H 0 0 0 0 0 0 1.7669 -4.2848 -4.3864 H 0 0 0 0 0 0 -0.0258 -4.7825 -2.9901 H 0 0 0 0 0 0 -0.7445 -2.3190 0.4684 H 0 0 0 0 0 0 2.8103 -1.7230 -1.8791 H 0 0 0 0 0 0 1.9726 0.2733 2.7300 H 0 0 0 0 0 0 1.0561 1.4307 1.7508 H 0 0 0 0 0 0 0.2449 0.5051 3.0185 H 0 0 0 0 0 0 -3.5833 -5.6507 0.5742 H 0 0 0 0 0 0 -4.1438 -4.1322 1.2827 H 0 0 0 0 0 0 -4.4442 -4.4683 -0.4257 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 12 1 0 0 0 5 6 2 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 27 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 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00948378 > -46.5771 > 4.68928e-05 > 1 > ZINC00948378-366 $$$$ ZINC00950373 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.1157 6.4290 15.9551 C 0 0 0 0 0 0 -3.6413 6.0045 14.5605 C 0 0 0 0 0 0 -2.5960 4.9747 14.6674 N 0 0 0 0 0 0 -1.1934 5.4239 14.6343 C 0 0 0 0 0 0 -0.7487 5.8533 13.2266 C 0 0 0 0 0 0 -3.0032 3.2970 14.5059 S 0 0 0 0 0 0 -4.4008 3.1380 14.9313 O 0 0 0 0 0 0 -1.9244 2.5139 15.1260 O 0 0 0 0 0 0 -2.9258 3.0449 12.7333 C 0 0 0 0 0 0 -3.9999 3.4437 11.9148 C 0 0 0 0 0 0 -3.9267 3.2494 10.5176 C 0 0 0 0 0 0 -2.7940 2.6533 9.9207 C 0 0 0 0 0 0 -1.7263 2.2458 10.7778 C 0 0 0 0 0 0 -1.7896 2.4340 12.1720 C 0 0 0 0 0 0 -0.4391 1.5223 9.8168 S 0 0 0 0 0 0 -1.4016 1.8466 8.3718 C 0 0 0 0 0 0 -2.6022 2.4075 8.5673 N 0 0 0 0 0 0 -0.9242 1.4639 7.0957 N 0 0 0 0 0 0 -1.3061 1.8932 5.8822 C 0 0 0 0 0 0 -2.0645 2.8365 5.6668 O 0 0 0 0 0 0 -0.6116 1.2034 4.7440 C 0 0 0 0 0 0 -0.3498 -0.1855 4.7817 C 0 0 0 0 0 0 0.2932 -0.8122 3.6977 C 0 0 0 0 0 0 0.6713 -0.0619 2.5679 C 0 0 0 0 0 0 0.4000 1.3273 2.5074 C 0 0 0 0 0 0 -0.2452 1.9420 3.5984 C 0 0 0 0 0 0 0.7274 2.1359 1.4415 O 0 0 0 0 0 0 1.3402 1.5379 0.3089 C 0 0 0 0 0 0 -3.2996 6.8502 16.5424 H 0 0 0 0 0 0 -4.9004 7.1826 15.8867 H 0 0 0 0 0 0 -4.5209 5.5794 16.5065 H 0 0 0 0 0 0 -3.2745 6.8704 14.0107 H 0 0 0 0 0 0 -4.4836 5.6111 13.9911 H 0 0 0 0 0 0 -1.0680 6.2511 15.3336 H 0 0 0 0 0 0 -0.5479 4.6236 14.9984 H 0 0 0 0 0 0 -0.8444 5.0415 12.5074 H 0 0 0 0 0 0 -1.3251 6.6987 12.8527 H 0 0 0 0 0 0 0.2986 6.1561 13.2347 H 0 0 0 0 0 0 -4.8744 3.8917 12.3650 H 0 0 0 0 0 0 -4.7439 3.5532 9.8808 H 0 0 0 0 0 0 -0.9816 2.1200 12.8172 H 0 0 0 0 0 0 -0.1681 0.8007 7.0887 H 0 0 0 0 0 0 -0.6535 -0.7834 5.6291 H 0 0 0 0 0 0 0.4910 -1.8740 3.7271 H 0 0 0 0 0 0 1.1613 -0.5774 1.7563 H 0 0 0 0 0 0 -0.4619 3.0005 3.5543 H 0 0 0 0 0 0 0.6992 0.7751 -0.1350 H 0 0 0 0 0 0 2.3049 1.0974 0.5640 H 0 0 0 0 0 0 1.5168 2.3011 -0.4489 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00950373 > -9.53851 > 9.32416e-05 > 1 > ZINC00950373-367 $$$$ ZINC00952310 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.5083 0.0910 -7.5010 C 0 0 0 0 0 0 -5.6819 1.0240 -7.8349 C 0 0 0 0 0 0 -6.3213 1.5378 -6.6266 N 0 0 0 0 0 0 -5.8013 2.6028 -5.8387 C 0 0 0 0 0 0 -4.6487 3.4040 -5.9643 C 0 0 0 0 0 0 -4.4030 4.4009 -4.9860 C 0 0 0 0 0 0 -5.2954 4.6042 -3.8974 C 0 0 0 0 0 0 -6.4651 3.8111 -3.7587 C 0 0 0 0 0 0 -6.6333 2.8475 -4.7570 C 0 0 0 0 0 0 -7.6672 1.9426 -4.8630 C 0 0 0 0 0 0 -8.6755 1.9660 -3.8820 C 0 0 0 0 0 0 -8.5776 2.9210 -2.8385 C 0 0 0 0 0 0 -7.4884 3.8317 -2.7763 C 0 0 0 0 0 0 -7.4737 1.0898 -6.0692 C 0 0 0 0 0 0 -8.2152 0.1819 -6.4421 O 0 0 0 0 0 0 -4.8720 5.8520 -2.6742 S 0 0 0 0 0 0 -6.0692 6.6478 -2.3737 O 0 0 0 0 0 0 -3.6102 6.5002 -3.0598 O 0 0 0 0 0 0 -4.5466 4.9139 -1.2755 N 0 0 2 0 0 0 -3.3769 4.0346 -1.2697 C 0 0 0 0 0 0 -3.0722 3.5478 0.1529 C 0 0 0 0 0 0 -1.8738 2.6187 0.1830 C 0 0 0 0 0 0 -2.0562 1.2236 0.2183 C 0 0 0 0 0 0 -0.9406 0.3672 0.2367 C 0 0 0 0 0 0 0.3751 0.8941 0.2179 C 0 0 0 0 0 0 0.5622 2.2957 0.1807 C 0 0 0 0 0 0 -0.5689 3.1501 0.1648 C 0 0 0 0 0 0 1.8638 2.7533 0.1606 O 0 0 0 0 0 0 2.0899 4.1540 0.1226 C 0 0 0 0 0 0 1.5108 0.1106 0.2320 O 0 0 0 0 0 0 1.3613 -1.2993 0.2930 C 0 0 0 0 0 0 -3.7406 0.6042 -6.9212 H 0 0 0 0 0 0 -4.8434 -0.7719 -6.9241 H 0 0 0 0 0 0 -4.0400 -0.2835 -8.4116 H 0 0 0 0 0 0 -6.4161 0.4911 -8.4422 H 0 0 0 0 0 0 -5.3370 1.8628 -8.4399 H 0 0 0 0 0 0 -3.9608 3.2615 -6.7855 H 0 0 0 0 0 0 -3.5185 5.0169 -5.0644 H 0 0 0 0 0 0 -9.5043 1.2736 -3.9341 H 0 0 0 0 0 0 -9.3489 2.9611 -2.0821 H 0 0 0 0 0 0 -7.4612 4.5546 -1.9739 H 0 0 0 0 0 0 -5.3995 4.4894 -0.9179 H 0 0 0 0 0 0 -2.5174 4.5778 -1.6670 H 0 0 0 0 0 0 -3.5558 3.1890 -1.9352 H 0 0 0 0 0 0 -3.9370 3.0332 0.5736 H 0 0 0 0 0 0 -2.8746 4.3994 0.8061 H 0 0 0 0 0 0 -3.0505 0.8009 0.2314 H 0 0 0 0 0 0 -1.1213 -0.6958 0.2646 H 0 0 0 0 0 0 -0.4571 4.2230 0.1352 H 0 0 0 0 0 0 1.6780 4.6486 1.0033 H 0 0 0 0 0 0 3.1631 4.3436 0.1110 H 0 0 0 0 0 0 1.6668 4.6023 -0.7773 H 0 0 0 0 0 0 0.8388 -1.6063 1.2000 H 0 0 0 0 0 0 0.8308 -1.6821 -0.5797 H 0 0 0 0 0 0 2.3472 -1.7637 0.3083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 16 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 14 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 14 15 2 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 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00952310 > 65.1386 > 7.51919e-05 > 1 > 19_S_16_20_42 > 19_S_16_20_42 > ZINC00952310-368 $$$$ ZINC00954702 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4114 -3.2170 7.1822 C 0 0 0 0 0 0 1.1841 -2.4103 6.1374 C 0 0 0 0 0 0 0.6730 -2.7396 4.8552 O 0 0 0 0 0 0 1.2547 -2.1683 3.7421 C 0 0 0 0 0 0 2.2823 -1.1949 3.8067 C 0 0 0 0 0 0 2.8243 -0.6456 2.6313 C 0 0 0 0 0 0 2.3603 -1.0706 1.3689 C 0 0 0 0 0 0 1.3375 -2.0389 1.3016 C 0 0 0 0 0 0 0.7737 -2.5872 2.4804 C 0 0 0 0 0 0 -0.2393 -3.5236 2.4753 O 0 0 0 0 0 0 -0.8157 -3.8909 1.2310 C 0 0 0 0 0 0 2.9116 -0.4616 0.0780 C 0 0 1 0 0 0 2.6957 -1.1389 -0.7498 H 0 0 0 0 0 0 2.2543 0.8891 -0.2503 C 0 0 0 0 0 0 2.9976 2.0261 -0.3906 C 0 0 0 0 0 0 4.3813 1.9912 -0.2286 N 0 0 0 0 0 0 5.0620 0.7999 -0.0147 C 0 0 0 0 0 0 4.3590 -0.3193 0.1219 N 0 0 0 0 0 0 5.2407 -1.3342 0.2897 N 0 0 0 0 0 0 6.4298 -0.7883 0.2675 N 0 0 0 0 0 0 6.3616 0.5872 0.0726 N 0 0 0 0 0 0 2.4626 3.3998 -0.7752 C 0 0 0 0 0 0 0.8132 0.8708 -0.4832 C 0 0 0 0 0 0 0.2712 0.1496 -1.3181 O 0 0 0 0 0 0 0.1497 1.6690 0.3726 N 0 0 0 0 0 0 -1.2472 1.9027 0.4749 C 0 0 0 0 0 0 -2.1481 1.7236 -0.6030 C 0 0 0 0 0 0 -3.5199 1.9948 -0.4340 C 0 0 0 0 0 0 -4.0024 2.4532 0.8055 C 0 0 0 0 0 0 -3.1110 2.6446 1.8771 C 0 0 0 0 0 0 -1.7385 2.3750 1.7111 C 0 0 0 0 0 0 -5.6817 2.7863 1.0099 Cl 0 0 0 0 0 0 0.5260 -4.2872 7.0088 H 0 0 0 0 0 0 0.7682 -2.9988 8.1886 H 0 0 0 0 0 0 -0.6530 -2.9848 7.1437 H 0 0 0 0 0 0 2.2463 -2.6526 6.1989 H 0 0 0 0 0 0 1.0616 -1.3442 6.3338 H 0 0 0 0 0 0 2.6717 -0.8493 4.7514 H 0 0 0 0 0 0 3.6035 0.0988 2.7109 H 0 0 0 0 0 0 0.9839 -2.3394 0.3269 H 0 0 0 0 0 0 -1.2361 -3.0267 0.7143 H 0 0 0 0 0 0 -0.0876 -4.3820 0.5843 H 0 0 0 0 0 0 -1.6278 -4.5963 1.4064 H 0 0 0 0 0 0 4.9527 2.8130 -0.3616 H 0 0 0 0 0 0 1.8535 3.8217 0.0247 H 0 0 0 0 0 0 3.2662 4.1081 -0.9819 H 0 0 0 0 0 0 1.8487 3.3365 -1.6753 H 0 0 0 0 0 0 0.7241 2.1081 1.0740 H 0 0 0 0 0 0 -1.8091 1.3841 -1.5706 H 0 0 0 0 0 0 -4.2036 1.8524 -1.2579 H 0 0 0 0 0 0 -3.4835 2.9974 2.8275 H 0 0 0 0 0 0 -1.0720 2.5246 2.5479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 18 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 22 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC00954702 > 12_S_18_14_7_13 > 34.3984 > 8.05209e-05 > 1 > 12_S_18_14_7_13 > 12_S_18_14_7_13 > ZINC00954702-369 $$$$ ZINC00954788 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1516 -0.8708 3.4697 C 0 0 0 0 0 0 0.5321 -0.2681 2.1783 C 0 0 1 0 0 0 -0.3774 -0.8441 1.9962 H 0 0 0 0 0 0 0.1203 1.1988 2.3918 C 0 0 0 0 0 0 0.6237 1.8659 3.2936 O 0 0 0 0 0 0 -0.7555 1.6871 1.5022 N 0 0 0 0 0 0 -1.1276 2.9880 1.4128 N 0 0 0 0 0 0 -1.8026 3.3783 0.3855 C 0 0 0 0 0 0 -2.3030 2.5064 -0.6932 C 0 0 0 0 0 0 -3.1115 1.3834 -0.4123 C 0 0 0 0 0 0 -3.5724 0.5649 -1.4599 C 0 0 0 0 0 0 -3.2373 0.8667 -2.7936 C 0 0 0 0 0 0 -2.4363 1.9969 -3.0917 C 0 0 0 0 0 0 -1.9803 2.8074 -2.0327 C 0 0 0 0 0 0 -2.0581 2.3638 -4.3642 O 0 0 0 0 0 0 -2.5916 1.6331 -5.4587 C 0 0 0 0 0 0 1.4314 -0.3335 0.9943 N 0 0 0 0 0 0 2.8138 -0.0341 1.1497 C 0 0 0 0 0 0 3.7013 -0.0400 0.1950 N 0 0 0 0 0 0 3.1689 -0.2935 -1.0482 C 0 0 0 0 0 0 1.8550 -0.5083 -1.3688 C 0 0 0 0 0 0 0.8823 -0.4971 -0.2426 C 0 0 0 0 0 0 -0.3342 -0.6096 -0.4241 O 0 0 0 0 0 0 1.6219 -0.7008 -2.7679 C 0 0 0 0 0 0 2.7907 -0.6475 -3.4860 C 0 0 0 0 0 0 4.1770 -0.3566 -2.4674 S 0 0 0 0 0 0 2.9066 -0.8123 -4.9649 C 0 0 0 0 0 0 1.6352 -1.4372 -5.5663 C 0 0 0 0 0 0 0.3597 -0.8114 -4.9678 C 0 0 0 0 0 0 0.2934 -0.9542 -3.4324 C 0 0 0 0 0 0 1.9574 -0.2729 3.8966 H 0 0 0 0 0 0 0.3906 -0.9454 4.2477 H 0 0 0 0 0 0 1.5298 -1.8784 3.2962 H 0 0 0 0 0 0 -1.0807 1.0846 0.7534 H 0 0 0 0 0 0 -2.0094 4.4450 0.2914 H 0 0 0 0 0 0 -3.3828 1.1482 0.6076 H 0 0 0 0 0 0 -4.1843 -0.2979 -1.2402 H 0 0 0 0 0 0 -3.6058 0.2134 -3.5695 H 0 0 0 0 0 0 -1.3642 3.6659 -2.2595 H 0 0 0 0 0 0 -2.2780 0.5892 -5.4342 H 0 0 0 0 0 0 -3.6812 1.6818 -5.4765 H 0 0 0 0 0 0 -2.2265 2.0639 -6.3909 H 0 0 0 0 0 0 3.1091 0.2253 2.1653 H 0 0 0 0 0 0 3.0779 0.1669 -5.4135 H 0 0 0 0 0 0 3.7773 -1.4212 -5.2108 H 0 0 0 0 0 0 1.6450 -1.3401 -6.6523 H 0 0 0 0 0 0 1.6293 -2.5068 -5.3519 H 0 0 0 0 0 0 0.3508 0.2503 -5.2191 H 0 0 0 0 0 0 -0.5326 -1.2416 -5.4227 H 0 0 0 0 0 0 -0.0444 -1.9599 -3.1807 H 0 0 0 0 0 0 -0.4668 -0.2759 -3.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 22 1 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 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC00954788 > 2_S_17_4_1_3 > 12.579 > 8.89415e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC00954788-370 $$$$ ZINC00954828 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4386 -2.1538 -7.1497 C 0 0 0 0 0 0 -2.5258 -1.3867 -5.8224 C 0 0 1 0 0 0 -3.4314 -1.7111 -5.3070 H 0 0 0 0 0 0 -1.3357 -1.7177 -4.8942 C 0 0 0 0 0 0 -1.4278 -1.0131 -3.5247 C 0 0 0 0 0 0 -1.8544 0.4253 -3.6448 C 0 0 0 0 0 0 -2.4075 0.9156 -4.8011 C 0 0 0 0 0 0 -2.8340 2.6015 -4.6633 S 0 0 0 0 0 0 -2.2575 2.6530 -3.0205 C 0 0 0 0 0 0 -1.7794 1.4309 -2.6281 C 0 0 0 0 0 0 -1.2665 1.3321 -1.2333 C 0 0 0 0 0 0 -0.7204 0.3107 -0.8015 O 0 0 0 0 0 0 -1.4512 2.4482 -0.4739 N 0 0 0 0 0 0 -1.8777 3.6724 -1.0610 C 0 0 0 0 0 0 -2.3074 3.8139 -2.2834 N 0 0 0 0 0 0 -1.0108 2.4289 0.9450 C 0 0 2 0 0 0 -1.0655 1.4143 1.3452 H 0 0 0 0 0 0 -1.8943 3.2933 1.8862 C 0 0 0 0 0 0 0.4531 2.8905 0.9993 C 0 0 0 0 0 0 0.7258 4.0771 1.1725 O 0 0 0 0 0 0 1.3772 1.9411 0.7954 N 0 0 0 0 0 0 2.7084 2.1771 0.7758 N 0 0 0 0 0 0 3.4804 1.1917 0.4830 C 0 0 0 0 0 0 4.9534 1.3088 0.4234 C 0 0 0 0 0 0 5.6798 0.1412 0.0942 C 0 0 0 0 0 0 7.0857 0.1598 0.0150 C 0 0 0 0 0 0 7.7864 1.3527 0.2653 C 0 0 0 0 0 0 7.0792 2.5233 0.5936 C 0 0 0 0 0 0 5.6729 2.5125 0.6745 C 0 0 0 0 0 0 5.0546 3.6875 0.9974 O 0 0 0 0 0 0 -2.6436 0.1356 -6.0519 C 0 0 0 0 0 0 -1.5421 -1.8829 -7.7084 H 0 0 0 0 0 0 -2.4126 -3.2308 -6.9814 H 0 0 0 0 0 0 -3.3011 -1.9418 -7.7825 H 0 0 0 0 0 0 -1.2444 -2.7943 -4.7471 H 0 0 0 0 0 0 -0.4162 -1.3985 -5.3873 H 0 0 0 0 0 0 -2.1421 -1.5457 -2.8962 H 0 0 0 0 0 0 -0.4647 -1.0910 -3.0196 H 0 0 0 0 0 0 -1.8138 4.5366 -0.4012 H 0 0 0 0 0 0 -1.6236 3.1079 2.9265 H 0 0 0 0 0 0 -1.7858 4.3679 1.7357 H 0 0 0 0 0 0 -2.9498 3.0408 1.7821 H 0 0 0 0 0 0 1.0785 0.9965 0.5848 H 0 0 0 0 0 0 3.0473 0.2141 0.2631 H 0 0 0 0 0 0 5.1617 -0.7864 -0.1023 H 0 0 0 0 0 0 7.6267 -0.7409 -0.2380 H 0 0 0 0 0 0 8.8651 1.3734 0.2059 H 0 0 0 0 0 0 7.6177 3.4402 0.7854 H 0 0 0 0 0 0 4.1069 3.5913 1.0221 H 0 0 0 0 0 0 -3.6239 0.3776 -6.4642 H 0 0 0 0 0 0 -1.9122 0.4534 -6.7959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 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 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 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 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 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC00954828 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > 10.9972 > 6.6594e-05 > 1 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > 2_S_31_4_1_3 > 16_R_13_19_18_17 > ZINC00954828-371 $$$$ ZINC00956663 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.5664 8.0624 1.3968 C 0 0 0 0 0 0 -6.0130 6.7569 0.8383 C 0 0 0 0 0 0 -6.7151 5.6008 0.6450 C 0 0 0 0 0 0 -6.0178 4.3264 0.1412 C 0 0 2 0 0 0 -6.1357 3.5687 0.9175 H 0 0 0 0 0 0 -4.5858 4.5489 -0.0026 N 0 0 0 0 0 0 -3.9246 5.6896 0.1857 C 0 0 0 0 0 0 -2.6226 5.6077 -0.0220 N 0 0 0 0 0 0 -2.5512 4.2779 -0.3494 C 0 0 0 0 0 0 -3.6951 3.5892 -0.3445 N 0 0 0 0 0 0 -1.2623 3.6346 -0.6946 C 0 0 0 0 0 0 -1.2075 2.2822 -1.1091 C 0 0 0 0 0 0 0.0173 1.6689 -1.4393 C 0 0 0 0 0 0 1.2149 2.4023 -1.3599 C 0 0 0 0 0 0 1.1826 3.7476 -0.9505 C 0 0 0 0 0 0 -0.0460 4.3547 -0.6221 C 0 0 0 0 0 0 -4.6465 6.8095 0.5699 N 0 0 0 0 0 0 -6.6213 3.8019 -1.1616 C 0 0 0 0 0 0 -6.4084 4.4893 -2.3749 C 0 0 0 0 0 0 -6.9776 4.0169 -3.5808 C 0 0 0 0 0 0 -7.7804 2.8548 -3.5501 C 0 0 0 0 0 0 -8.0061 2.1541 -2.3424 C 0 0 0 0 0 0 -7.4182 2.6396 -1.1494 C 0 0 0 0 0 0 -8.7998 1.0264 -2.4004 O 0 0 0 0 0 0 -9.0243 0.2970 -1.2035 C 0 0 0 0 0 0 -8.3295 2.3956 -4.7196 O 0 0 0 0 0 0 -9.6782 2.7922 -4.8960 C 0 0 0 0 0 0 -6.8097 4.6408 -4.7998 O 0 0 0 0 0 0 -5.8282 5.6611 -4.9011 C 0 0 0 0 0 0 -8.1358 5.4755 0.9710 C 0 0 0 0 0 0 -8.6263 4.5903 1.6614 O 0 0 0 0 0 0 -8.9153 6.3875 0.3980 N 0 0 0 0 0 0 -7.1349 7.8800 2.3102 H 0 0 0 0 0 0 -5.7727 8.7677 1.6467 H 0 0 0 0 0 0 -7.2214 8.5499 0.6748 H 0 0 0 0 0 0 -2.1189 1.7052 -1.1770 H 0 0 0 0 0 0 0.0351 0.6354 -1.7540 H 0 0 0 0 0 0 2.1554 1.9341 -1.6127 H 0 0 0 0 0 0 2.0993 4.3159 -0.8878 H 0 0 0 0 0 0 -0.0542 5.3888 -0.3093 H 0 0 0 0 0 0 -4.1125 7.6494 0.7374 H 0 0 0 0 0 0 -5.8012 5.3807 -2.3584 H 0 0 0 0 0 0 -7.5745 2.1388 -0.2063 H 0 0 0 0 0 0 -9.5388 0.9039 -0.4572 H 0 0 0 0 0 0 -9.6570 -0.5633 -1.4209 H 0 0 0 0 0 0 -8.0900 -0.0790 -0.7844 H 0 0 0 0 0 0 -9.7707 3.8792 -4.8953 H 0 0 0 0 0 0 -10.0434 2.4248 -5.8547 H 0 0 0 0 0 0 -10.3218 2.3863 -4.1146 H 0 0 0 0 0 0 -5.7350 5.9668 -5.9431 H 0 0 0 0 0 0 -6.1100 6.5422 -4.3236 H 0 0 0 0 0 0 -4.8492 5.3094 -4.5719 H 0 0 0 0 0 0 -8.5135 7.0919 -0.1980 H 0 0 0 0 0 0 -9.9077 6.3282 0.5593 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 18 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 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 28 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 43 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00956663 > 4_R_6_3_18_5 > 28.1049 > 7.79153e-05 > 1 > 4_R_6_3_18_5 > 4_R_6_3_18_5 > ZINC00956663-372 $$$$ ZINC00957903 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.7403 -0.5627 -0.3854 C 0 0 0 0 0 0 -2.7030 0.9383 -0.5090 C 0 0 0 0 0 0 -1.4948 1.7149 -0.5451 C 0 0 0 0 0 0 -1.6986 3.0657 -0.6594 C 0 0 0 0 0 0 -0.7529 4.0656 -0.7201 N 0 0 0 0 0 0 0.4715 3.6231 -0.6642 C 0 0 0 0 0 0 0.8405 2.2660 -0.5225 N 0 0 0 0 0 0 -0.0721 1.2623 -0.4812 C 0 0 0 0 0 0 0.2471 0.0757 -0.3835 O 0 0 0 0 0 0 2.2770 1.9653 -0.4752 C 0 0 0 0 0 0 2.8170 1.6394 -1.8686 C 0 0 0 0 0 0 2.3090 2.1067 -2.8883 O 0 0 0 0 0 0 3.8868 0.8418 -1.8262 O 0 0 0 0 0 0 4.4851 0.4237 -3.0414 C 0 0 0 0 0 0 5.6004 -0.5936 -2.7482 C 0 0 0 0 0 0 5.0416 -1.8814 -2.1210 C 0 0 0 0 0 0 6.3986 -0.9097 -4.0209 C 0 0 0 0 0 0 -3.3934 3.4342 -0.7452 S 0 0 0 0 0 0 -3.8228 1.7404 -0.6049 C 0 0 0 0 0 0 -5.2701 1.4224 -0.6633 C 0 0 0 0 0 0 -5.6476 0.3732 -1.1806 O 0 0 0 0 0 0 -6.0826 2.3121 -0.0689 N 0 0 0 0 0 0 -7.4966 2.3460 0.0555 C 0 0 0 0 0 0 -8.3672 1.3395 -0.4275 C 0 0 0 0 0 0 -9.7578 1.4641 -0.2550 C 0 0 0 0 0 0 -10.2876 2.5903 0.3989 C 0 0 0 0 0 0 -9.4273 3.5941 0.8817 C 0 0 0 0 0 0 -8.0243 3.4805 0.7139 C 0 0 0 0 0 0 -7.1175 4.4232 1.1593 O 0 0 0 0 0 0 -7.6180 5.5835 1.8071 C 0 0 0 0 0 0 -2.4712 -1.0390 -1.3282 H 0 0 0 0 0 0 -2.0455 -0.9193 0.3746 H 0 0 0 0 0 0 -3.7236 -0.9354 -0.1006 H 0 0 0 0 0 0 1.3211 4.3053 -0.7260 H 0 0 0 0 0 0 2.8412 2.8019 -0.0635 H 0 0 0 0 0 0 2.4590 1.1150 0.1838 H 0 0 0 0 0 0 3.7343 -0.0179 -3.6991 H 0 0 0 0 0 0 4.8940 1.2953 -3.5547 H 0 0 0 0 0 0 6.2887 -0.1403 -2.0332 H 0 0 0 0 0 0 5.8387 -2.5912 -1.8987 H 0 0 0 0 0 0 4.5215 -1.6735 -1.1852 H 0 0 0 0 0 0 4.3333 -2.3735 -2.7884 H 0 0 0 0 0 0 6.8336 -0.0053 -4.4478 H 0 0 0 0 0 0 7.2174 -1.5991 -3.8122 H 0 0 0 0 0 0 5.7663 -1.3657 -4.7837 H 0 0 0 0 0 0 -5.6264 3.1140 0.3397 H 0 0 0 0 0 0 -7.9966 0.4617 -0.9336 H 0 0 0 0 0 0 -10.4160 0.6921 -0.6266 H 0 0 0 0 0 0 -11.3558 2.6843 0.5305 H 0 0 0 0 0 0 -9.8712 4.4427 1.3781 H 0 0 0 0 0 0 -6.7840 6.2269 2.0872 H 0 0 0 0 0 0 -8.2701 6.1584 1.1481 H 0 0 0 0 0 0 -8.1582 5.3289 2.7200 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 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 34 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 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 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 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00957903 > -13.9552 > 8.09347e-05 > 1 > ZINC00957903-373 $$$$ ZINC00958191 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 11.9675 1.6232 -5.9088 C 0 0 0 0 0 0 11.5901 2.1461 -4.5153 C 0 0 1 0 0 0 12.2504 2.9829 -4.2813 H 0 0 0 0 0 0 10.1443 2.6904 -4.4838 C 0 0 0 0 0 0 9.7555 3.2843 -3.1138 C 0 0 0 0 0 0 10.2168 2.4296 -1.9640 C 0 0 0 0 0 0 11.1493 1.4376 -2.1359 C 0 0 0 0 0 0 11.5218 0.6184 -0.6415 S 0 0 0 0 0 0 10.4024 1.6252 0.2345 C 0 0 0 0 0 0 9.8007 2.5317 -0.5977 C 0 0 0 0 0 0 8.8271 3.4689 0.0289 C 0 0 0 0 0 0 8.1547 4.2639 -0.6368 O 0 0 0 0 0 0 8.7440 3.3859 1.3863 N 0 0 0 0 0 0 9.3657 2.3205 2.0957 C 0 0 0 0 0 0 10.2032 1.4613 1.5861 N 0 0 0 0 0 0 7.8281 4.3086 2.1051 C 0 0 2 0 0 0 7.7102 5.2400 1.5475 H 0 0 0 0 0 0 8.3432 4.7294 3.5091 C 0 0 0 0 0 0 6.4532 3.6324 2.2108 C 0 0 0 0 0 0 6.1775 2.9403 3.1895 O 0 0 0 0 0 0 5.6337 3.8074 1.1643 N 0 0 0 0 0 0 4.4000 3.2610 1.0647 N 0 0 0 0 0 0 3.7639 3.4501 -0.0361 C 0 0 0 0 0 0 2.4168 2.9058 -0.2663 C 0 0 0 0 0 0 1.7485 2.1379 0.7138 C 0 0 0 0 0 0 0.4599 1.6318 0.4600 C 0 0 0 0 0 0 -0.1718 1.8873 -0.7719 C 0 0 0 0 0 0 0.4845 2.6552 -1.7653 C 0 0 0 0 0 0 1.7745 3.1557 -1.4980 C 0 0 0 0 0 0 -0.0553 2.9548 -2.9970 O 0 0 0 0 0 0 -1.3522 2.4606 -3.2985 C 0 0 0 0 0 0 11.8017 1.0708 -3.4277 C 0 0 0 0 0 0 11.3300 0.7906 -6.2081 H 0 0 0 0 0 0 11.8691 2.4048 -6.6628 H 0 0 0 0 0 0 13.0008 1.2752 -5.9304 H 0 0 0 0 0 0 9.9923 3.4375 -5.2634 H 0 0 0 0 0 0 9.4628 1.8695 -4.7116 H 0 0 0 0 0 0 10.1937 4.2782 -3.0177 H 0 0 0 0 0 0 8.6751 3.4267 -3.0819 H 0 0 0 0 0 0 9.0819 2.2507 3.1450 H 0 0 0 0 0 0 8.3257 3.9279 4.2483 H 0 0 0 0 0 0 9.3592 5.1213 3.4573 H 0 0 0 0 0 0 7.7152 5.5242 3.9138 H 0 0 0 0 0 0 5.9600 4.3322 0.3628 H 0 0 0 0 0 0 4.2203 4.0295 -0.8408 H 0 0 0 0 0 0 2.2204 1.9322 1.6650 H 0 0 0 0 0 0 -0.0443 1.0453 1.2142 H 0 0 0 0 0 0 -1.1597 1.4823 -0.9293 H 0 0 0 0 0 0 2.2703 3.7402 -2.2592 H 0 0 0 0 0 0 -1.3778 1.3702 -3.2795 H 0 0 0 0 0 0 -2.0990 2.8526 -2.6067 H 0 0 0 0 0 0 -1.6341 2.7789 -4.3020 H 0 0 0 0 0 0 12.8675 0.8991 -3.2729 H 0 0 0 0 0 0 11.3845 0.1207 -3.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 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 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00958191 > 2_S_32_4_1_3 > 16_R_13_19_18_17 > 9.34623 > 9.33111e-05 > 1 > 2_S_32_4_1_3 > 16_R_13_19_18_17 > 2_S_32_4_1_3 > 16_R_13_19_18_17 > ZINC00958191-374 $$$$ ZINC00958278 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.1171 -4.0771 -5.2374 C 0 0 0 0 0 0 4.6879 -5.4119 -5.0155 O 0 0 0 0 0 0 4.6955 -5.8898 -3.7242 C 0 0 0 0 0 0 5.1842 -5.1673 -2.6076 C 0 0 0 0 0 0 5.1530 -5.7394 -1.3214 C 0 0 0 0 0 0 4.6224 -7.0288 -1.1334 C 0 0 0 0 0 0 4.1198 -7.7534 -2.2359 C 0 0 0 0 0 0 4.1748 -7.1835 -3.5238 C 0 0 0 0 0 0 3.4987 -9.0780 -2.0557 C 0 0 0 0 0 0 2.4263 -9.2915 -1.3714 N 0 0 0 0 0 0 1.8237 -8.2296 -0.7831 N 0 0 0 0 0 0 0.5541 -8.1901 -0.3557 C 0 0 0 0 0 0 -0.1938 -9.1629 -0.3341 O 0 0 0 0 0 0 0.0212 -6.8138 0.0516 C 0 0 0 0 0 0 0.4848 -5.7489 -0.8594 N 0 0 0 0 0 0 -0.1359 -5.6846 -2.1331 C 0 0 0 0 0 0 0.1448 -4.8158 -3.0627 N 0 0 0 0 0 0 1.1199 -3.9152 -2.6955 C 0 0 0 0 0 0 1.7925 -3.8447 -1.5032 C 0 0 0 0 0 0 1.4434 -4.8659 -0.4767 C 0 0 0 0 0 0 2.0202 -4.9339 0.6099 O 0 0 0 0 0 0 2.7467 -2.7792 -1.4372 C 0 0 0 0 0 0 2.7776 -2.0552 -2.6033 C 0 0 0 0 0 0 1.6457 -2.6616 -3.7844 S 0 0 0 0 0 0 3.6547 -0.8763 -2.8691 C 0 0 0 0 0 0 4.2654 -0.3170 -1.5718 C 0 0 0 0 0 0 4.7516 -1.4449 -0.6402 C 0 0 0 0 0 0 3.6191 -2.4225 -0.2616 C 0 0 0 0 0 0 5.0100 -3.8354 -6.2947 H 0 0 0 0 0 0 4.5119 -3.3663 -4.6752 H 0 0 0 0 0 0 6.1671 -3.9465 -4.9730 H 0 0 0 0 0 0 5.5853 -4.1705 -2.7115 H 0 0 0 0 0 0 5.5301 -5.1834 -0.4752 H 0 0 0 0 0 0 4.5950 -7.4563 -0.1401 H 0 0 0 0 0 0 3.7887 -7.7287 -4.3734 H 0 0 0 0 0 0 3.9642 -9.9237 -2.5631 H 0 0 0 0 0 0 2.3701 -7.3804 -0.7789 H 0 0 0 0 0 0 0.3076 -6.6326 1.0887 H 0 0 0 0 0 0 -1.0696 -6.8460 0.0587 H 0 0 0 0 0 0 -0.8968 -6.4518 -2.2904 H 0 0 0 0 0 0 4.4551 -1.1777 -3.5449 H 0 0 0 0 0 0 3.0933 -0.0967 -3.3854 H 0 0 0 0 0 0 5.0753 0.3755 -1.8032 H 0 0 0 0 0 0 3.5067 0.2626 -1.0438 H 0 0 0 0 0 0 5.2068 -1.0332 0.2610 H 0 0 0 0 0 0 5.5380 -1.9990 -1.1542 H 0 0 0 0 0 0 3.0010 -1.9684 0.5135 H 0 0 0 0 0 0 4.0519 -3.3159 0.1882 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 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 18 24 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 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 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 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC00958278 > -3.16244 > 0.000153835 > 1 > ZINC00958278-375 $$$$ ZINC00958291 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.9475 -2.2734 0.6131 C 0 0 0 0 0 0 -8.6379 -1.7391 0.5326 O 0 0 0 0 0 0 -8.2479 -1.1217 -0.5968 C 0 0 0 0 0 0 -8.9737 -0.9891 -1.5838 O 0 0 0 0 0 0 -6.8460 -0.6134 -0.5321 C 0 0 0 0 0 0 -6.3008 0.0564 -1.6506 C 0 0 0 0 0 0 -4.9804 0.5480 -1.6218 C 0 0 0 0 0 0 -4.1784 0.3797 -0.4732 C 0 0 0 0 0 0 -4.7199 -0.2896 0.6477 C 0 0 0 0 0 0 -6.0402 -0.7815 0.6194 C 0 0 0 0 0 0 -2.8033 0.9033 -0.4719 C 0 0 0 0 0 0 -2.0258 0.7835 0.5447 N 0 0 0 0 0 0 -0.7802 1.3011 0.4366 N 0 0 0 0 0 0 0.1560 1.2022 1.3908 C 0 0 0 0 0 0 -0.0077 0.6283 2.4653 O 0 0 0 0 0 0 1.5076 1.8348 1.0791 C 0 0 0 0 0 0 2.4376 0.8197 0.5636 N 0 0 0 0 0 0 3.0461 -0.0473 1.5069 C 0 0 0 0 0 0 3.9408 -0.9526 1.2256 N 0 0 0 0 0 0 4.2579 -1.0125 -0.1136 C 0 0 0 0 0 0 3.7474 -0.2509 -1.1333 C 0 0 0 0 0 0 2.7196 0.7619 -0.7625 C 0 0 0 0 0 0 2.1584 1.4781 -1.5970 O 0 0 0 0 0 0 4.2906 -0.5650 -2.4201 C 0 0 0 0 0 0 5.2140 -1.5782 -2.3451 C 0 0 0 0 0 0 5.4265 -2.1570 -0.7131 S 0 0 0 0 0 0 5.9647 -2.1529 -3.5003 C 0 0 0 0 0 0 5.3170 -1.7704 -4.8430 C 0 0 0 0 0 0 4.9031 -0.2855 -4.8685 C 0 0 0 0 0 0 3.9205 0.0747 -3.7333 C 0 0 0 0 0 0 -10.1010 -2.7364 1.5877 H 0 0 0 0 0 0 -10.6953 -1.4896 0.4858 H 0 0 0 0 0 0 -10.1051 -3.0326 -0.1541 H 0 0 0 0 0 0 -6.8982 0.1959 -2.5412 H 0 0 0 0 0 0 -4.5896 1.0556 -2.4920 H 0 0 0 0 0 0 -4.1244 -0.4314 1.5393 H 0 0 0 0 0 0 -6.4220 -1.2887 1.4939 H 0 0 0 0 0 0 -2.4521 1.4054 -1.3750 H 0 0 0 0 0 0 -0.5569 1.7516 -0.4396 H 0 0 0 0 0 0 1.3796 2.6790 0.3994 H 0 0 0 0 0 0 1.9034 2.2715 1.9975 H 0 0 0 0 0 0 2.7019 0.1056 2.5317 H 0 0 0 0 0 0 6.9896 -1.7816 -3.4716 H 0 0 0 0 0 0 6.0268 -3.2379 -3.4090 H 0 0 0 0 0 0 5.9927 -2.0014 -5.6671 H 0 0 0 0 0 0 4.4256 -2.3808 -4.9946 H 0 0 0 0 0 0 5.8035 0.3202 -4.7572 H 0 0 0 0 0 0 4.4736 -0.0187 -5.8346 H 0 0 0 0 0 0 2.9178 -0.2485 -4.0148 H 0 0 0 0 0 0 3.8691 1.1595 -3.6342 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 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 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00958291 > -5.6909 > 5.85583e-05 > 1 > ZINC00958291-376 $$$$ ZINC00958639 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.0641 -5.6615 -14.6504 C 0 0 0 0 0 0 -8.1381 -5.3649 -13.4891 C 0 0 0 0 0 0 -6.7856 -5.7544 -13.5428 C 0 0 0 0 0 0 -5.9266 -5.4752 -12.4623 C 0 0 0 0 0 0 -6.3982 -4.8022 -11.3127 C 0 0 0 0 0 0 -7.7566 -4.4148 -11.2735 C 0 0 0 0 0 0 -8.6212 -4.6919 -12.3501 C 0 0 0 0 0 0 -5.4953 -4.5110 -10.1828 C 0 0 0 0 0 0 -5.5391 -3.2644 -9.5220 C 0 0 0 0 0 0 -4.6768 -2.9860 -8.4443 C 0 0 0 0 0 0 -3.7488 -3.9455 -7.9972 C 0 0 0 0 0 0 -3.6994 -5.1987 -8.6543 C 0 0 0 0 0 0 -4.5635 -5.4715 -9.7327 C 0 0 0 0 0 0 -2.9441 -3.5910 -6.9372 O 0 0 0 0 0 0 -1.9918 -4.5469 -6.4675 C 0 0 0 0 0 0 -1.2026 -3.9563 -5.2975 C 0 0 0 0 0 0 -0.3644 -4.6513 -4.7293 O 0 0 0 0 0 0 -1.5116 -2.6913 -4.9739 N 0 0 0 0 0 0 -0.9693 -1.8530 -3.9731 C 0 0 0 0 0 0 0.0775 -2.1804 -3.2075 N 0 0 0 0 0 0 0.4056 -1.1658 -2.3189 N 0 0 0 0 0 0 -0.3944 -0.0977 -2.4440 C 0 0 0 0 0 0 -1.6515 -0.2655 -3.6638 S 0 0 0 0 0 0 -0.2846 1.1204 -1.5766 C 0 0 1 0 0 0 -0.7627 1.9612 -2.0802 H 0 0 0 0 0 0 -0.8717 0.9355 -0.1722 C 0 0 0 0 0 0 0.1569 1.6108 0.7123 C 0 0 0 0 0 0 1.4486 1.2971 -0.0325 C 0 0 0 0 0 0 1.0950 1.4462 -1.4004 O 0 0 0 0 0 0 -10.0893 -5.7998 -14.3057 H 0 0 0 0 0 0 -9.0490 -4.8369 -15.3633 H 0 0 0 0 0 0 -8.7592 -6.5707 -15.1694 H 0 0 0 0 0 0 -6.3995 -6.2663 -14.4124 H 0 0 0 0 0 0 -4.8905 -5.7739 -12.5248 H 0 0 0 0 0 0 -8.1471 -3.9067 -10.4041 H 0 0 0 0 0 0 -9.6561 -4.3865 -12.2951 H 0 0 0 0 0 0 -6.2345 -2.5057 -9.8497 H 0 0 0 0 0 0 -4.7285 -2.0232 -7.9582 H 0 0 0 0 0 0 -3.0104 -5.9726 -8.3528 H 0 0 0 0 0 0 -4.5145 -6.4377 -10.2133 H 0 0 0 0 0 0 -1.2893 -4.8140 -7.2584 H 0 0 0 0 0 0 -2.4919 -5.4544 -6.1255 H 0 0 0 0 0 0 -2.2471 -2.2988 -5.5412 H 0 0 0 0 0 0 -1.8768 1.3447 -0.0709 H 0 0 0 0 0 0 -0.9131 -0.1251 0.0828 H 0 0 0 0 0 0 -0.0091 2.6885 0.7365 H 0 0 0 0 0 0 0.1556 1.2373 1.7367 H 0 0 0 0 0 0 1.7594 0.2664 0.1479 H 0 0 0 0 0 0 2.2709 1.9569 0.2451 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 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 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC00958639 > 24_R_29_22_26_25 > 12.4071 > 9.41803e-05 > 1 > 24_R_29_22_26_25 > 24_R_29_22_26_25 > ZINC00958639-377 $$$$ ZINC00961347 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.1937 5.6531 -4.9467 C 0 0 0 0 0 0 0.5162 4.5096 -5.7141 C 0 0 0 0 0 0 0.8207 4.5850 -7.2185 C 0 0 0 0 0 0 0.9485 3.2323 -5.1644 N 0 0 0 0 0 0 0.2822 2.0751 -5.2289 C 0 0 0 0 0 0 -0.7812 1.9254 -5.8296 O 0 0 0 0 0 0 0.9504 0.9798 -4.4701 C 0 0 0 0 0 0 0.4040 -0.2649 -4.2911 C 0 0 0 0 0 0 1.4151 -1.2890 -3.3115 S 0 0 0 0 0 0 2.5757 0.0292 -3.1797 C 0 0 0 0 0 0 2.2011 1.1254 -3.8475 N 0 0 0 0 0 0 3.8429 -0.0808 -2.3886 C 0 0 0 0 0 0 4.0058 0.9448 -1.3379 N 0 0 1 0 0 0 4.9836 2.0379 -1.5364 C 0 0 0 0 0 0 6.4197 1.4930 -1.4663 C 0 0 0 0 0 0 4.7256 2.8342 -2.8273 C 0 0 0 0 0 0 2.7612 1.1009 -0.1471 S 0 0 0 0 0 0 3.3638 1.7205 1.0413 O 0 0 0 0 0 0 2.0903 -0.2037 -0.0449 O 0 0 0 0 0 0 1.5830 2.2941 -0.8113 C 0 0 0 0 0 0 0.3284 1.9347 -1.1330 C 0 0 0 0 0 0 -0.6997 2.8198 -1.6993 C 0 0 0 0 0 0 -0.5515 4.2257 -1.7301 C 0 0 0 0 0 0 -1.5335 5.0347 -2.3347 C 0 0 0 0 0 0 -2.6672 4.4459 -2.9249 C 0 0 0 0 0 0 -2.8202 3.0474 -2.9034 C 0 0 0 0 0 0 -1.8418 2.2406 -2.2916 C 0 0 0 0 0 0 2.2780 5.6257 -5.0595 H 0 0 0 0 0 0 0.8480 6.6224 -5.3077 H 0 0 0 0 0 0 0.9666 5.6038 -3.8818 H 0 0 0 0 0 0 -0.5636 4.5972 -5.5707 H 0 0 0 0 0 0 0.3033 3.7952 -7.7651 H 0 0 0 0 0 0 0.4914 5.5362 -7.6375 H 0 0 0 0 0 0 1.8878 4.4843 -7.4183 H 0 0 0 0 0 0 1.7980 3.1792 -4.6209 H 0 0 0 0 0 0 -0.5434 -0.6158 -4.6736 H 0 0 0 0 0 0 4.6840 -0.0689 -3.0792 H 0 0 0 0 0 0 3.8577 -1.0600 -1.9088 H 0 0 0 0 0 0 4.8746 2.7356 -0.7043 H 0 0 0 0 0 0 6.6530 0.8262 -2.2958 H 0 0 0 0 0 0 7.1450 2.3070 -1.4900 H 0 0 0 0 0 0 6.5826 0.9426 -0.5386 H 0 0 0 0 0 0 3.7147 3.2416 -2.8448 H 0 0 0 0 0 0 5.4130 3.6770 -2.9054 H 0 0 0 0 0 0 4.8576 2.2260 -3.7222 H 0 0 0 0 0 0 1.9818 3.2878 -0.9266 H 0 0 0 0 0 0 0.0380 0.9060 -0.9713 H 0 0 0 0 0 0 0.3099 4.7019 -1.2879 H 0 0 0 0 0 0 -1.4146 6.1082 -2.3500 H 0 0 0 0 0 0 -3.4177 5.0643 -3.3959 H 0 0 0 0 0 0 -3.6839 2.5905 -3.3644 H 0 0 0 0 0 0 -1.9644 1.1670 -2.2976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 36 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 37 1 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 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00961347 > -33.877 > 4.86175e-05 > 1 > 13_S_17_14_12 > 13_S_17_14_12 > ZINC00961347-378 $$$$ ZINC00961356 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.3768 7.9703 6.9852 C 0 0 0 0 0 0 -6.4477 8.9455 6.2470 C 0 0 0 0 0 0 -5.1928 9.2664 7.0700 C 0 0 0 0 0 0 -6.0584 8.3926 4.9562 N 0 0 0 0 0 0 -6.7017 8.5577 3.7955 C 0 0 0 0 0 0 -7.7356 9.2129 3.6725 O 0 0 0 0 0 0 -6.0394 7.8578 2.6578 C 0 0 0 0 0 0 -6.5236 7.8634 1.3747 C 0 0 0 0 0 0 -5.5205 6.9405 0.2905 S 0 0 0 0 0 0 -4.4540 6.5722 1.6415 C 0 0 0 0 0 0 -4.8517 7.1202 2.7947 N 0 0 0 0 0 0 -3.2369 5.7178 1.5140 C 0 0 0 0 0 0 -3.5442 4.2922 1.2819 N 0 0 3 0 0 0 -4.1187 3.4555 2.3636 C 0 0 0 0 0 0 -3.5886 3.8143 3.7648 C 0 0 0 0 0 0 -5.6549 3.4977 2.3131 C 0 0 0 0 0 0 -3.2274 3.6051 -0.2797 S 0 0 0 0 0 0 -3.2961 4.7029 -1.2551 O 0 0 0 0 0 0 -4.0999 2.4304 -0.4220 O 0 0 0 0 0 0 -1.5159 3.0215 -0.2163 C 0 0 0 0 0 0 -0.7727 3.1771 0.9758 C 0 0 0 0 0 0 0.5608 2.7345 1.0491 C 0 0 0 0 0 0 1.1619 2.1328 -0.0701 C 0 0 0 0 0 0 0.4334 1.9701 -1.2657 C 0 0 0 0 0 0 -0.9150 2.4127 -1.3518 C 0 0 0 0 0 0 -1.6124 2.2293 -2.5713 C 0 0 0 0 0 0 -0.9842 1.6225 -3.6755 C 0 0 0 0 0 0 0.3500 1.1894 -3.5790 C 0 0 0 0 0 0 1.0572 1.3630 -2.3756 C 0 0 0 0 0 0 -7.6887 8.3785 7.9470 H 0 0 0 0 0 0 -8.2815 7.7770 6.4069 H 0 0 0 0 0 0 -6.8895 7.0129 7.1719 H 0 0 0 0 0 0 -6.9894 9.8802 6.0831 H 0 0 0 0 0 0 -4.5501 9.9761 6.5476 H 0 0 0 0 0 0 -5.4592 9.7143 8.0280 H 0 0 0 0 0 0 -4.6059 8.3707 7.2760 H 0 0 0 0 0 0 -5.2242 7.8271 4.8817 H 0 0 0 0 0 0 -7.4167 8.3573 1.0204 H 0 0 0 0 0 0 -2.6113 5.8378 2.3969 H 0 0 0 0 0 0 -2.6430 6.1074 0.6873 H 0 0 0 0 0 0 -3.8193 2.4245 2.1657 H 0 0 0 0 0 0 -3.9230 4.7993 4.0907 H 0 0 0 0 0 0 -3.9509 3.0982 4.5031 H 0 0 0 0 0 0 -2.5001 3.7913 3.8050 H 0 0 0 0 0 0 -6.0258 3.2307 1.3227 H 0 0 0 0 0 0 -6.0890 2.7924 3.0218 H 0 0 0 0 0 0 -6.0459 4.4856 2.5551 H 0 0 0 0 0 0 -1.2140 3.6340 1.8449 H 0 0 0 0 0 0 1.1232 2.8556 1.9638 H 0 0 0 0 0 0 2.1867 1.7951 -0.0064 H 0 0 0 0 0 0 -2.6386 2.5471 -2.6863 H 0 0 0 0 0 0 -1.5307 1.4902 -4.5984 H 0 0 0 0 0 0 0.8301 0.7238 -4.4277 H 0 0 0 0 0 0 2.0818 1.0265 -2.3107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 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 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00961356 > -1.86899 > 6.95331e-05 > 1 > ZINC00961356-379 $$$$ ZINC00961371 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.6000 -0.4743 6.6186 C 0 0 0 0 0 0 1.8146 -1.6513 5.8569 C 0 0 0 0 0 0 1.5692 -1.6627 4.4639 C 0 0 0 0 0 0 1.1057 -0.4732 3.8764 C 0 0 0 0 0 0 0.8894 0.6707 4.6182 C 0 0 0 0 0 0 1.1338 0.7100 6.0013 C 0 0 0 0 0 0 0.4127 1.7640 3.7001 C 0 0 2 0 0 0 -0.5902 2.0710 3.9983 H 0 0 0 0 0 0 0.3810 1.0788 2.3798 N 0 0 0 0 0 0 0.7852 -0.2144 2.4537 C 0 0 0 0 0 0 0.8787 -1.0451 1.5494 O 0 0 0 0 0 0 -0.1184 1.7707 1.1802 C 0 0 0 0 0 0 1.0055 2.0562 0.1629 C 0 0 0 0 0 0 0.4742 2.8905 -1.0140 C 0 0 0 0 0 0 -0.7207 2.1971 -1.6906 C 0 0 0 0 0 0 -1.8376 1.8839 -0.6795 C 0 0 0 0 0 0 -1.3055 1.0530 0.5006 C 0 0 0 0 0 0 1.3563 2.8789 3.6779 N 0 0 0 0 0 0 1.1704 4.1201 3.1923 C 0 0 0 0 0 0 2.2800 4.8155 2.6716 C 0 0 0 0 0 0 2.1127 6.0843 2.0845 C 0 0 0 0 0 0 0.8295 6.6707 2.0060 C 0 0 0 0 0 0 -0.2687 6.0020 2.5856 C 0 0 0 0 0 0 -0.1020 4.7322 3.1708 C 0 0 0 0 0 0 0.6293 8.0152 1.3638 C 0 0 0 0 0 0 0.0745 8.9016 2.0117 O 0 0 0 0 0 0 1.0686 8.1959 0.0946 N 0 0 0 0 0 0 1.3896 7.1242 -0.8613 C 0 0 0 0 0 0 0.3888 7.1568 -2.0288 C 0 0 0 0 0 0 0.3929 8.4448 -2.6311 O 0 0 0 0 0 0 0.0210 9.4750 -1.7231 C 0 0 0 0 0 0 1.0220 9.5102 -0.5580 C 0 0 0 0 0 0 1.7965 -0.4817 7.6811 H 0 0 0 0 0 0 2.1718 -2.5474 6.3439 H 0 0 0 0 0 0 1.7315 -2.5487 3.8661 H 0 0 0 0 0 0 0.9720 1.6158 6.5680 H 0 0 0 0 0 0 -0.5072 2.7306 1.5107 H 0 0 0 0 0 0 1.4220 1.1189 -0.2099 H 0 0 0 0 0 0 1.8252 2.5879 0.6472 H 0 0 0 0 0 0 0.1719 3.8755 -0.6558 H 0 0 0 0 0 0 1.2696 3.0563 -1.7414 H 0 0 0 0 0 0 -1.1102 2.8243 -2.4934 H 0 0 0 0 0 0 -0.3855 1.2709 -2.1602 H 0 0 0 0 0 0 -2.2679 2.8152 -0.3087 H 0 0 0 0 0 0 -2.6473 1.3472 -1.1755 H 0 0 0 0 0 0 -2.1063 0.8817 1.2209 H 0 0 0 0 0 0 -1.0032 0.0711 0.1338 H 0 0 0 0 0 0 2.3163 2.5918 3.8066 H 0 0 0 0 0 0 3.2656 4.3737 2.6949 H 0 0 0 0 0 0 2.9713 6.6009 1.6801 H 0 0 0 0 0 0 -1.2474 6.4607 2.5691 H 0 0 0 0 0 0 -0.9649 4.2388 3.5912 H 0 0 0 0 0 0 2.4027 7.2765 -1.2350 H 0 0 0 0 0 0 1.3706 6.1249 -0.4299 H 0 0 0 0 0 0 -0.6167 6.9056 -1.6865 H 0 0 0 0 0 0 0.6622 6.4148 -2.7795 H 0 0 0 0 0 0 -0.9957 9.3127 -1.3609 H 0 0 0 0 0 0 0.0229 10.4291 -2.2508 H 0 0 0 0 0 0 0.7589 10.3161 0.1294 H 0 0 0 0 0 0 2.0171 9.7516 -0.9331 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC00961371 > 7_S_9_18_5_8 > 50.4643 > 9.49128e-05 > 1 > 7_S_9_18_5_8 > 7_S_9_18_5_8 > ZINC00961371-380 $$$$ ZINC00961429 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -10.5959 3.9017 1.6221 C 0 0 0 0 0 0 -9.1186 3.8029 1.2334 C 0 0 2 0 0 0 -9.0338 4.0118 0.1664 H 0 0 0 0 0 0 -8.5286 2.4159 1.5391 C 0 0 0 0 0 0 -7.0939 2.4213 1.2392 N 0 0 0 0 0 0 -6.3893 3.4360 2.0346 C 0 0 0 0 0 0 -6.9989 4.8274 1.7715 C 0 0 2 0 0 0 -6.5977 5.5157 2.5164 H 0 0 0 0 0 0 -8.4107 4.7910 1.9797 O 0 0 0 0 0 0 -6.6509 5.4055 0.3889 C 0 0 0 0 0 0 -6.5878 1.7688 0.1659 C 0 0 0 0 0 0 -7.2978 1.2148 -0.6723 O 0 0 0 0 0 0 -5.0947 1.7146 -0.0070 C 0 0 0 0 0 0 -4.5202 2.0769 -1.2431 C 0 0 0 0 0 0 -3.1262 2.0048 -1.4312 C 0 0 0 0 0 0 -2.2874 1.5502 -0.3936 C 0 0 0 0 0 0 -2.8626 1.1695 0.8392 C 0 0 0 0 0 0 -4.2566 1.2404 1.0269 C 0 0 0 0 0 0 -0.9611 1.4886 -0.6202 N 0 0 0 0 0 0 0.0835 0.8301 0.1576 C 0 0 2 0 0 0 -0.0960 0.8866 1.2313 H 0 0 0 0 0 0 1.4410 1.4136 -0.1337 C 0 0 0 0 0 0 1.9019 2.7300 0.0370 C 0 0 0 0 0 0 3.2387 3.0096 -0.3312 C 0 0 0 0 0 0 4.0733 1.9903 -0.8568 C 0 0 0 0 0 0 3.5839 0.6740 -1.0259 C 0 0 0 0 0 0 2.2526 0.4236 -0.6519 C 0 0 0 0 0 0 1.4967 -0.8471 -0.7356 C 0 0 0 0 0 0 1.9489 -1.9175 -1.1428 O 0 0 0 0 0 0 0.2518 -0.5796 -0.2757 N 0 0 0 0 0 0 -0.8189 -1.5720 -0.1463 C 0 0 0 0 0 0 -1.0080 -2.0731 1.3029 C 0 0 0 0 0 0 -2.2297 -2.9980 1.3951 C 0 0 0 0 0 0 0.2441 -2.7738 1.8570 C 0 0 0 0 0 0 -10.7367 3.7229 2.6882 H 0 0 0 0 0 0 -10.9890 4.8934 1.3975 H 0 0 0 0 0 0 -11.1967 3.1745 1.0755 H 0 0 0 0 0 0 -9.0685 1.6468 0.9835 H 0 0 0 0 0 0 -8.6667 2.1728 2.5932 H 0 0 0 0 0 0 -6.4973 3.1826 3.0899 H 0 0 0 0 0 0 -5.3177 3.4835 1.8488 H 0 0 0 0 0 0 -7.1123 6.3840 0.2543 H 0 0 0 0 0 0 -5.5734 5.5331 0.2829 H 0 0 0 0 0 0 -6.9827 4.7672 -0.4290 H 0 0 0 0 0 0 -5.1541 2.4104 -2.0528 H 0 0 0 0 0 0 -2.7128 2.2918 -2.3871 H 0 0 0 0 0 0 -2.2540 0.8168 1.6561 H 0 0 0 0 0 0 -4.6817 0.9293 1.9702 H 0 0 0 0 0 0 -0.6436 1.8296 -1.5167 H 0 0 0 0 0 0 1.2537 3.4977 0.4347 H 0 0 0 0 0 0 3.6280 4.0105 -0.2120 H 0 0 0 0 0 0 5.0920 2.2211 -1.1337 H 0 0 0 0 0 0 4.2032 -0.1148 -1.4293 H 0 0 0 0 0 0 -1.7465 -1.1398 -0.5191 H 0 0 0 0 0 0 -0.6148 -2.4185 -0.8046 H 0 0 0 0 0 0 -1.2099 -1.2142 1.9424 H 0 0 0 0 0 0 -2.0990 -3.8911 0.7828 H 0 0 0 0 0 0 -2.4049 -3.3221 2.4214 H 0 0 0 0 0 0 -3.1338 -2.4918 1.0542 H 0 0 0 0 0 0 0.5394 -3.6141 1.2271 H 0 0 0 0 0 0 1.0940 -2.0941 1.9193 H 0 0 0 0 0 0 0.0694 -3.1586 2.8621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 M END > ZINC00961429 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > 20_S_30_19_22_21 > 30.6216 > 5.54243e-05 > 1 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > 20_S_30_19_22_21 > 2_R_9_4_1_3 > 7_R_9_6_10_8 > 20_S_30_19_22_21 > ZINC00961429-381 $$$$ ZINC00961492 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -2.4155 -0.7689 4.7807 C 0 0 0 0 0 0 -0.9703 -0.7135 5.3068 C 0 0 0 0 0 0 -0.8970 -0.9252 6.8309 C 0 0 0 0 0 0 -0.2845 0.5182 4.8793 N 0 0 0 0 0 0 0.8882 0.4651 3.9668 C 0 0 2 0 0 0 1.7032 -0.0971 4.4229 H 0 0 0 0 0 0 1.2902 1.9126 3.8728 C 0 0 0 0 0 0 2.3274 2.5046 3.1323 C 0 0 0 0 0 0 2.4757 3.9086 3.2184 C 0 0 0 0 0 0 1.5994 4.6810 4.0229 C 0 0 0 0 0 0 0.5580 4.0619 4.7530 C 0 0 0 0 0 0 0.4338 2.6658 4.6499 C 0 0 0 0 0 0 -0.5643 1.7810 5.2932 C 0 0 0 0 0 0 -1.4555 2.1622 6.0534 O 0 0 0 0 0 0 0.4984 -0.0606 2.6617 N 0 0 0 0 0 0 0.4948 -1.3304 2.2125 C 0 0 0 0 0 0 -0.2167 -1.6212 1.0310 C 0 0 0 0 0 0 -0.2597 -2.9360 0.5280 C 0 0 0 0 0 0 0.3993 -3.9840 1.2093 C 0 0 0 0 0 0 1.1414 -3.6855 2.3710 C 0 0 0 0 0 0 1.1849 -2.3707 2.8742 C 0 0 0 0 0 0 0.3861 -5.3895 0.6726 C 0 0 0 0 0 0 1.4638 -5.9555 0.4923 O 0 0 0 0 0 0 -0.8091 -5.9746 0.3976 N 0 0 0 0 0 0 -2.1224 -5.5083 0.8818 C 0 0 0 0 0 0 -2.7991 -6.5659 1.7765 C 0 0 0 0 0 0 -2.8834 -7.9115 1.0412 C 0 0 0 0 0 0 -1.5102 -8.3616 0.5214 C 0 0 0 0 0 0 -0.8870 -7.2473 -0.3395 C 0 0 0 0 0 0 -3.3603 -8.8745 1.9206 O 0 0 0 0 0 0 -4.6923 -9.1333 1.5353 C 0 0 0 0 0 0 -4.6216 -8.8996 0.0350 C 0 0 0 0 0 0 -3.7621 -7.7833 -0.0301 O 0 0 0 0 0 0 -3.0312 0.0232 5.2087 H 0 0 0 0 0 0 -2.4404 -0.6623 3.6956 H 0 0 0 0 0 0 -2.8858 -1.7211 5.0270 H 0 0 0 0 0 0 -0.4407 -1.5530 4.8613 H 0 0 0 0 0 0 -1.4588 -0.1648 7.3749 H 0 0 0 0 0 0 -1.3107 -1.8946 7.1098 H 0 0 0 0 0 0 0.1337 -0.8953 7.1856 H 0 0 0 0 0 0 2.9843 1.9039 2.5195 H 0 0 0 0 0 0 3.2638 4.3978 2.6643 H 0 0 0 0 0 0 1.7261 5.7527 4.0772 H 0 0 0 0 0 0 -0.1225 4.6341 5.3679 H 0 0 0 0 0 0 0.0673 0.6282 2.0617 H 0 0 0 0 0 0 -0.7383 -0.8397 0.4979 H 0 0 0 0 0 0 -0.8021 -3.1391 -0.3842 H 0 0 0 0 0 0 1.6819 -4.4720 2.8788 H 0 0 0 0 0 0 1.7605 -2.1843 3.7673 H 0 0 0 0 0 0 -2.0716 -4.5840 1.4542 H 0 0 0 0 0 0 -2.7535 -5.2943 0.0182 H 0 0 0 0 0 0 -3.8020 -6.2516 2.0665 H 0 0 0 0 0 0 -2.2240 -6.7081 2.6924 H 0 0 0 0 0 0 -1.6237 -9.2837 -0.0488 H 0 0 0 0 0 0 -0.8682 -8.5825 1.3752 H 0 0 0 0 0 0 -1.4953 -7.0890 -1.2309 H 0 0 0 0 0 0 0.0850 -7.5792 -0.7077 H 0 0 0 0 0 0 -5.3607 -8.4142 2.0114 H 0 0 0 0 0 0 -5.0110 -10.1416 1.7998 H 0 0 0 0 0 0 -5.5936 -8.7003 -0.4164 H 0 0 0 0 0 0 -4.1630 -9.7499 -0.4720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC00961492 > 5_R_4_15_7_6 > 57.799 > 6.16902e-05 > 1 > 5_R_4_15_7_6 > 5_R_4_15_7_6 > ZINC00961492-382 $$$$ ZINC00961502 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.7887 4.3013 -1.7695 C 0 0 0 0 0 0 0.7493 4.2830 -1.7546 C 0 0 1 0 0 0 1.0825 5.3207 -1.7959 H 0 0 0 0 0 0 1.3556 3.6405 -0.4933 C 0 0 0 0 0 0 1.1569 2.1873 -0.5137 N 0 0 0 0 0 0 1.7415 1.5845 -1.7189 C 0 0 0 0 0 0 1.1152 2.2301 -2.9687 C 0 0 1 0 0 0 0.0536 1.9848 -3.0137 H 0 0 0 0 0 0 1.2787 3.6450 -2.9170 O 0 0 0 0 0 0 1.7697 1.7376 -4.2620 C 0 0 0 0 0 0 0.3210 1.5695 0.3547 C 0 0 0 0 0 0 -0.4046 2.1861 1.1339 O 0 0 0 0 0 0 0.2827 0.0660 0.3730 C 0 0 0 0 0 0 -0.9566 -0.6031 0.2975 C 0 0 0 0 0 0 -1.0133 -2.0099 0.3320 C 0 0 0 0 0 0 0.1720 -2.7688 0.4560 C 0 0 0 0 0 0 1.4073 -2.0996 0.5702 C 0 0 0 0 0 0 1.4636 -0.6927 0.5357 C 0 0 0 0 0 0 0.1685 -4.1153 0.4795 N 0 0 0 0 0 0 -0.8809 -5.0509 0.0854 C 0 0 2 0 0 0 -1.8829 -4.6726 0.2884 H 0 0 0 0 0 0 -0.7135 -6.3781 0.7754 C 0 0 0 0 0 0 -0.7235 -6.6778 2.1483 C 0 0 0 0 0 0 -0.5270 -8.0266 2.5263 C 0 0 0 0 0 0 -0.3234 -9.0309 1.5456 C 0 0 0 0 0 0 -0.3102 -8.7021 0.1699 C 0 0 0 0 0 0 -0.5085 -7.3549 -0.1777 C 0 0 0 0 0 0 -0.5298 -6.7467 -1.5278 C 0 0 0 0 0 0 -0.3833 -7.3679 -2.5812 O 0 0 0 0 0 0 -0.7413 -5.4172 -1.3490 N 0 0 0 0 0 0 -0.9051 -4.4082 -2.4098 C 0 0 0 0 0 0 0.4067 -4.1799 -3.1817 C 0 0 0 0 0 0 -2.0838 -4.7307 -3.3477 C 0 0 0 0 0 0 -1.1741 4.8857 -0.9336 H 0 0 0 0 0 0 -1.1609 4.7549 -2.6881 H 0 0 0 0 0 0 -1.2218 3.3052 -1.6893 H 0 0 0 0 0 0 0.9480 4.1122 0.4028 H 0 0 0 0 0 0 2.4276 3.8388 -0.4648 H 0 0 0 0 0 0 2.8194 1.7508 -1.7069 H 0 0 0 0 0 0 1.6006 0.5069 -1.7829 H 0 0 0 0 0 0 2.8327 1.9788 -4.2831 H 0 0 0 0 0 0 1.6660 0.6580 -4.3720 H 0 0 0 0 0 0 1.3073 2.2059 -5.1312 H 0 0 0 0 0 0 -1.8705 -0.0319 0.2126 H 0 0 0 0 0 0 -1.9800 -2.4844 0.2674 H 0 0 0 0 0 0 2.3253 -2.6577 0.6833 H 0 0 0 0 0 0 2.4185 -0.1965 0.6330 H 0 0 0 0 0 0 1.0506 -4.5627 0.6849 H 0 0 0 0 0 0 -0.8747 -5.9015 2.8846 H 0 0 0 0 0 0 -0.5306 -8.2944 3.5731 H 0 0 0 0 0 0 -0.1743 -10.0565 1.8513 H 0 0 0 0 0 0 -0.1521 -9.4527 -0.5919 H 0 0 0 0 0 0 -1.1549 -3.4657 -1.9275 H 0 0 0 0 0 0 0.7133 -5.0727 -3.7284 H 0 0 0 0 0 0 0.3001 -3.3713 -3.9050 H 0 0 0 0 0 0 1.2168 -3.9086 -2.5038 H 0 0 0 0 0 0 -1.9025 -5.6325 -3.9340 H 0 0 0 0 0 0 -3.0072 -4.8781 -2.7868 H 0 0 0 0 0 0 -2.2555 -3.9161 -4.0518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 30 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00961502 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > 20_S_30_19_22_21 > 42.18 > 9.00704e-05 > 1 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > 20_S_30_19_22_21 > 2_S_9_4_1_3 > 7_S_9_6_10_8 > 20_S_30_19_22_21 > ZINC00961502-383 $$$$ ZINC00962061 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.9087 1.6280 -3.8493 C 0 0 0 0 0 0 -4.4880 2.3233 -2.6129 C 0 0 0 0 0 0 -3.7533 3.6331 -2.2814 C 0 0 0 0 0 0 -4.2900 4.2641 -1.0745 N 0 0 0 0 0 0 -3.8875 3.8425 0.2906 C 0 0 2 0 0 0 -4.1689 2.8054 0.4748 H 0 0 0 0 0 0 -4.7383 4.7319 1.1586 C 0 0 0 0 0 0 -4.7852 4.8310 2.5595 C 0 0 0 0 0 0 -5.6829 5.7692 3.1205 C 0 0 0 0 0 0 -6.4986 6.5781 2.2886 C 0 0 0 0 0 0 -6.4285 6.4643 0.8804 C 0 0 0 0 0 0 -5.5286 5.5246 0.3494 C 0 0 0 0 0 0 -5.2520 5.2161 -1.0724 C 0 0 0 0 0 0 -5.8094 5.7409 -2.0366 O 0 0 0 0 0 0 -2.4646 4.0806 0.5078 N 0 0 0 0 0 0 -1.4159 3.2693 0.2702 C 0 0 0 0 0 0 -1.5747 1.9162 -0.1048 C 0 0 0 0 0 0 -0.4471 1.1072 -0.3395 C 0 0 0 0 0 0 0.8468 1.6459 -0.2121 C 0 0 0 0 0 0 1.0182 3.0016 0.1371 C 0 0 0 0 0 0 -0.1174 3.7994 0.4024 C 0 0 0 0 0 0 2.4035 3.5607 0.2922 C 0 0 0 0 0 0 3.2030 2.9608 1.0095 O 0 0 0 0 0 0 2.7176 4.7079 -0.3561 N 0 0 0 0 0 0 3.9966 5.3925 -0.1387 C 0 0 0 0 0 0 4.8737 5.3055 -1.4012 C 0 0 2 0 0 0 5.7207 5.9796 -1.2686 H 0 0 0 0 0 0 4.1423 5.7963 -2.5246 O 0 0 0 0 0 0 2.8876 5.1641 -2.7639 C 0 0 1 0 0 0 3.0473 4.1144 -3.0128 H 0 0 0 0 0 0 2.0004 5.2676 -1.5096 C 0 0 0 0 0 0 2.2519 5.8467 -3.9778 C 0 0 0 0 0 0 5.4488 3.9039 -1.6676 C 0 0 0 0 0 0 -3.9791 2.2670 -4.7303 H 0 0 0 0 0 0 -2.8587 1.3722 -3.7032 H 0 0 0 0 0 0 -4.4481 0.7055 -4.0660 H 0 0 0 0 0 0 -4.4377 1.6403 -1.7645 H 0 0 0 0 0 0 -5.5466 2.5295 -2.7798 H 0 0 0 0 0 0 -3.8371 4.3255 -3.1211 H 0 0 0 0 0 0 -2.6869 3.4519 -2.1597 H 0 0 0 0 0 0 -4.1562 4.2103 3.1815 H 0 0 0 0 0 0 -5.7477 5.8710 4.1943 H 0 0 0 0 0 0 -7.1789 7.2899 2.7338 H 0 0 0 0 0 0 -7.0391 7.0751 0.2303 H 0 0 0 0 0 0 -2.2561 5.0113 0.8405 H 0 0 0 0 0 0 -2.5524 1.4737 -0.2118 H 0 0 0 0 0 0 -0.5755 0.0700 -0.6129 H 0 0 0 0 0 0 1.7119 1.0192 -0.3818 H 0 0 0 0 0 0 0.0202 4.8285 0.7019 H 0 0 0 0 0 0 3.7902 6.4390 0.0881 H 0 0 0 0 0 0 4.5420 5.0091 0.7257 H 0 0 0 0 0 0 1.0532 4.7736 -1.7193 H 0 0 0 0 0 0 1.7605 6.3110 -1.3011 H 0 0 0 0 0 0 2.0913 6.9093 -3.7938 H 0 0 0 0 0 0 2.8961 5.7566 -4.8527 H 0 0 0 0 0 0 1.2900 5.3979 -4.2259 H 0 0 0 0 0 0 6.0486 3.8990 -2.5777 H 0 0 0 0 0 0 6.0936 3.5906 -0.8462 H 0 0 0 0 0 0 4.6747 3.1451 -1.7733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00962061 > 5_R_4_15_7_6 > 26_R_28_25_33_27 > 29_R_28_31_32_30 > 25.9464 > 8.13251e-05 > 1 > 5_R_4_15_7_6 > 26_R_28_25_33_27 > 29_R_28_31_32_30 > 5_R_4_15_7_6 > 26_R_28_25_33_27 > 29_R_28_31_32_30 > ZINC00962061-384 $$$$ ZINC00962194 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -5.9668 -8.7263 -1.3683 C 0 0 0 0 0 0 -6.4318 -9.2428 -0.1317 C 0 0 0 0 0 0 -5.7288 -8.9826 1.0679 C 0 0 0 0 0 0 -4.5635 -8.2021 0.9807 C 0 0 0 0 0 0 -4.1047 -7.7056 -0.2239 C 0 0 0 0 0 0 -4.7897 -7.9439 -1.4273 C 0 0 0 0 0 0 -2.8487 -6.9102 0.0203 C 0 0 2 0 0 0 -2.0188 -7.3977 -0.4922 H 0 0 0 0 0 0 -2.6967 -7.0200 1.4932 N 0 0 0 0 0 0 -3.6542 -7.7797 2.0703 C 0 0 0 0 0 0 -3.7597 -8.1037 3.2540 O 0 0 0 0 0 0 -1.5263 -6.5063 2.2038 C 0 0 0 0 0 0 -1.8838 -5.3773 3.1862 C 0 0 1 0 0 0 -2.6204 -5.7179 3.9155 H 0 0 0 0 0 0 -0.6671 -4.8250 3.9339 C 0 0 0 0 0 0 -1.0330 -3.3698 4.1223 C 0 0 0 0 0 0 -1.7369 -3.0693 2.8073 C 0 0 0 0 0 0 -2.4477 -4.2617 2.4992 O 0 0 0 0 0 0 -3.0115 -5.5196 -0.3870 N 0 0 0 0 0 0 -2.0737 -4.5895 -0.6477 C 0 0 0 0 0 0 -2.4694 -3.2379 -0.7088 C 0 0 0 0 0 0 -1.5211 -2.2264 -0.9507 C 0 0 0 0 0 0 -0.1637 -2.5595 -1.1155 C 0 0 0 0 0 0 0.2471 -3.9092 -1.0425 C 0 0 0 0 0 0 -0.7163 -4.9200 -0.8484 C 0 0 0 0 0 0 1.6887 -4.2932 -1.2045 C 0 0 0 0 0 0 2.0042 -5.1142 -2.0646 O 0 0 0 0 0 0 2.5883 -3.7403 -0.3595 N 0 0 0 0 0 0 2.2933 -2.9317 0.8262 C 0 0 0 0 0 0 3.5666 -2.9605 1.6728 C 0 0 0 0 0 0 4.6779 -3.1805 0.6548 C 0 0 0 0 0 0 4.0196 -4.0295 -0.4347 C 0 0 0 0 0 0 -6.5180 -8.9309 -2.2747 H 0 0 0 0 0 0 -7.3330 -9.8381 -0.1046 H 0 0 0 0 0 0 -6.0698 -9.3639 2.0201 H 0 0 0 0 0 0 -4.4261 -7.5389 -2.3608 H 0 0 0 0 0 0 -1.0663 -7.3307 2.7502 H 0 0 0 0 0 0 -0.7790 -6.1637 1.4932 H 0 0 0 0 0 0 -0.4781 -5.3449 4.8735 H 0 0 0 0 0 0 0.2309 -4.8991 3.3188 H 0 0 0 0 0 0 -0.1715 -2.7265 4.3026 H 0 0 0 0 0 0 -1.7293 -3.2589 4.9548 H 0 0 0 0 0 0 -1.0079 -2.8808 2.0180 H 0 0 0 0 0 0 -2.4032 -2.2086 2.8684 H 0 0 0 0 0 0 -3.9311 -5.1539 -0.1863 H 0 0 0 0 0 0 -3.5040 -2.9637 -0.5635 H 0 0 0 0 0 0 -1.8371 -1.1948 -1.0030 H 0 0 0 0 0 0 0.5590 -1.7785 -1.3042 H 0 0 0 0 0 0 -0.3848 -5.9471 -0.8315 H 0 0 0 0 0 0 2.0712 -1.9095 0.5184 H 0 0 0 0 0 0 1.4378 -3.3130 1.3867 H 0 0 0 0 0 0 3.7045 -2.0536 2.2628 H 0 0 0 0 0 0 3.5300 -3.8046 2.3634 H 0 0 0 0 0 0 5.5605 -3.6555 1.0853 H 0 0 0 0 0 0 4.9876 -2.2217 0.2360 H 0 0 0 0 0 0 4.1774 -5.0926 -0.2439 H 0 0 0 0 0 0 4.4236 -3.8048 -1.4234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 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 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00962194 > 7_S_9_19_5_8 > 13_R_18_12_15_14 > 48.0079 > 6.39545e-05 > 1 > 7_S_9_19_5_8 > 13_R_18_12_15_14 > 7_S_9_19_5_8 > 13_R_18_12_15_14 > ZINC00962194-385 $$$$ ZINC00964416 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6669 -3.1068 0.5374 C 0 0 0 0 0 0 -3.4374 -2.2320 0.4048 C 0 0 0 0 0 0 -3.1299 -1.6276 -0.8317 C 0 0 0 0 0 0 -1.9880 -0.8133 -0.9564 C 0 0 0 0 0 0 -1.1491 -0.6011 0.1572 C 0 0 0 0 0 0 -1.4536 -1.2065 1.3942 C 0 0 0 0 0 0 -2.5958 -2.0209 1.5166 C 0 0 0 0 0 0 0.0003 0.2058 0.0321 N 0 0 0 0 0 0 1.2750 -0.2054 -0.0376 C 0 0 0 0 0 0 2.1170 0.8257 -0.1507 N 0 0 0 0 0 0 1.3215 1.9666 -0.1556 N 0 0 0 0 0 0 0.0556 1.5445 -0.0434 C 0 0 0 0 0 0 -1.3672 2.5813 0.0051 S 0 0 0 0 0 0 -0.5302 4.1918 -0.0747 C 0 0 0 0 0 0 -1.5389 5.2852 -0.0214 C 0 0 0 0 0 0 -2.1693 5.7508 1.0570 N 0 0 0 0 0 0 -3.0109 6.7474 0.5667 C 0 0 0 0 0 0 -2.8328 6.8327 -0.7885 C 0 0 0 0 0 0 -1.9000 5.9074 -1.1773 O 0 0 0 0 0 0 -3.9381 7.5645 1.3936 C 0 0 0 0 0 0 -4.6573 8.4509 0.9365 O 0 0 0 0 0 0 -3.9051 7.2236 2.6822 N 0 0 0 0 0 0 -4.7120 7.8227 3.7321 C 0 0 0 0 0 0 -4.4078 7.1881 5.1026 C 0 0 0 0 0 0 -5.2248 7.8684 6.2099 C 0 0 0 0 0 0 -4.6440 5.6671 5.1083 C 0 0 0 0 0 0 1.6889 -1.6394 0.0007 C 0 0 0 0 0 0 -4.4218 -4.1410 0.2948 H 0 0 0 0 0 0 -5.0603 -3.0760 1.5540 H 0 0 0 0 0 0 -5.4565 -2.7734 -0.1369 H 0 0 0 0 0 0 -3.7694 -1.7832 -1.6889 H 0 0 0 0 0 0 -1.7611 -0.3504 -1.9062 H 0 0 0 0 0 0 -0.8165 -1.0447 2.2519 H 0 0 0 0 0 0 -2.8242 -2.4795 2.4681 H 0 0 0 0 0 0 0.1586 4.3016 0.7632 H 0 0 0 0 0 0 0.0433 4.2745 -0.9982 H 0 0 0 0 0 0 -3.2746 7.4573 -1.5514 H 0 0 0 0 0 0 -3.2659 6.4705 2.8989 H 0 0 0 0 0 0 -4.5150 8.8962 3.7590 H 0 0 0 0 0 0 -5.7680 7.7037 3.4817 H 0 0 0 0 0 0 -3.3535 7.3609 5.3263 H 0 0 0 0 0 0 -6.2959 7.7341 6.0539 H 0 0 0 0 0 0 -4.9782 7.4603 7.1906 H 0 0 0 0 0 0 -5.0267 8.9404 6.2438 H 0 0 0 0 0 0 -3.9990 5.1518 4.3961 H 0 0 0 0 0 0 -4.4386 5.2416 6.0909 H 0 0 0 0 0 0 -5.6766 5.4264 4.8528 H 0 0 0 0 0 0 1.1480 -2.2088 -0.7551 H 0 0 0 0 0 0 2.7575 -1.7276 -0.1968 H 0 0 0 0 0 0 1.4805 -2.0637 0.9825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 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 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00964416 > -4.51177 > 7.43966e-05 > 1 > ZINC00964416-386 $$$$ ZINC00964418 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.5544 -3.2082 0.3823 C 0 0 0 0 0 0 -3.3432 -2.3033 0.2878 C 0 0 0 0 0 0 -3.0200 -1.6804 -0.9355 C 0 0 0 0 0 0 -1.8952 -0.8380 -1.0247 C 0 0 0 0 0 0 -1.0894 -0.6163 0.1113 C 0 0 0 0 0 0 -1.4096 -1.2401 1.3350 C 0 0 0 0 0 0 -2.5346 -2.0826 1.4219 C 0 0 0 0 0 0 0.0428 0.2191 0.0218 N 0 0 0 0 0 0 1.3279 -0.1612 -0.0276 C 0 0 0 0 0 0 2.1474 0.8910 -0.1082 N 0 0 0 0 0 0 1.3254 2.0130 -0.1126 N 0 0 0 0 0 0 0.0678 1.5596 -0.0326 C 0 0 0 0 0 0 -1.3798 2.5620 0.0023 S 0 0 0 0 0 0 -0.5795 4.1925 -0.0314 C 0 0 0 0 0 0 -1.6147 5.2607 0.0248 C 0 0 0 0 0 0 -2.2602 5.7044 1.1038 N 0 0 0 0 0 0 -3.1246 6.6823 0.6161 C 0 0 0 0 0 0 -2.9434 6.7811 -0.7377 C 0 0 0 0 0 0 -1.9867 5.8813 -1.1285 O 0 0 0 0 0 0 -4.0726 7.4716 1.4457 C 0 0 0 0 0 0 -4.7982 8.3563 0.9961 O 0 0 0 0 0 0 -4.0489 7.1093 2.7271 N 0 0 0 0 0 0 -4.8544 7.6965 3.7819 C 0 0 0 0 0 0 -4.3540 7.3040 5.1328 C 0 0 0 0 0 0 -3.1340 6.9138 5.6152 C 0 0 0 0 0 0 -3.3109 6.6687 7.0053 C 0 0 0 0 0 0 -4.6261 6.9267 7.2683 C 0 0 0 0 0 0 -5.2747 7.3146 6.1365 O 0 0 0 0 0 0 1.7746 -1.5855 -0.0016 C 0 0 0 0 0 0 -4.2781 -4.2346 0.1401 H 0 0 0 0 0 0 -4.9750 -3.1936 1.3883 H 0 0 0 0 0 0 -5.3338 -2.8894 -0.3106 H 0 0 0 0 0 0 -3.6342 -1.8432 -1.8096 H 0 0 0 0 0 0 -1.6562 -0.3610 -1.9644 H 0 0 0 0 0 0 -0.7980 -1.0712 2.2096 H 0 0 0 0 0 0 -2.7754 -2.5552 2.3634 H 0 0 0 0 0 0 0.0916 4.3017 0.8207 H 0 0 0 0 0 0 0.0080 4.3065 -0.9427 H 0 0 0 0 0 0 -3.3966 7.3996 -1.4988 H 0 0 0 0 0 0 -3.4107 6.3567 2.9461 H 0 0 0 0 0 0 -4.8467 8.7842 3.6930 H 0 0 0 0 0 0 -5.8900 7.3770 3.6573 H 0 0 0 0 0 0 -2.2250 6.8198 5.0385 H 0 0 0 0 0 0 -2.5703 6.3455 7.7225 H 0 0 0 0 0 0 -5.2361 6.8879 8.1596 H 0 0 0 0 0 0 1.2659 -2.1549 -0.7794 H 0 0 0 0 0 0 2.8495 -1.6457 -0.1740 H 0 0 0 0 0 0 1.5523 -2.0306 0.9679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 2 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 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00964418 > -12.725 > 6.58942e-05 > 1 > ZINC00964418-387 $$$$ ZINC00964467 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.6177 -3.1892 0.3123 C 0 0 0 0 0 0 -3.3976 -2.2940 0.2460 C 0 0 0 0 0 0 -3.0497 -1.6621 -0.9658 C 0 0 0 0 0 0 -1.9165 -0.8287 -1.0290 C 0 0 0 0 0 0 -1.1269 -0.6249 0.1217 C 0 0 0 0 0 0 -1.4718 -1.2577 1.3340 C 0 0 0 0 0 0 -2.6052 -2.0912 1.3949 C 0 0 0 0 0 0 0.0140 0.2012 0.0582 N 0 0 0 0 0 0 1.2966 -0.1899 0.0329 C 0 0 0 0 0 0 2.1264 0.8555 -0.0273 N 0 0 0 0 0 0 1.3142 1.9844 -0.0440 N 0 0 0 0 0 0 0.0515 1.5417 0.0091 C 0 0 0 0 0 0 -1.3880 2.5563 0.0185 S 0 0 0 0 0 0 -0.5735 4.1799 -0.0106 C 0 0 0 0 0 0 -1.6006 5.2571 0.0142 C 0 0 0 0 0 0 -2.2545 5.7256 1.0773 N 0 0 0 0 0 0 -3.1044 6.7024 0.5619 C 0 0 0 0 0 0 -2.9069 6.7744 -0.7913 C 0 0 0 0 0 0 -1.9539 5.8594 -1.1546 O 0 0 0 0 0 0 -4.0538 7.5171 1.3650 C 0 0 0 0 0 0 -4.7617 8.4018 0.8870 O 0 0 0 0 0 0 -4.0460 7.1747 2.6559 N 0 0 0 0 0 0 -4.8127 7.7965 3.7282 C 0 0 1 0 0 0 -5.0432 8.8242 3.4372 H 0 0 0 0 0 0 -6.1412 7.0379 3.8968 C 0 0 0 0 0 0 -3.9656 7.8414 5.0266 C 0 0 0 0 0 0 -2.5866 8.4915 4.7998 C 0 0 0 0 0 0 -4.6940 8.5659 6.1718 C 0 0 0 0 0 0 1.7308 -1.6181 0.0622 C 0 0 0 0 0 0 -4.3468 -4.2150 0.0616 H 0 0 0 0 0 0 -5.0526 -3.1831 1.3123 H 0 0 0 0 0 0 -5.3843 -2.8553 -0.3877 H 0 0 0 0 0 0 -3.6513 -1.8110 -1.8511 H 0 0 0 0 0 0 -1.6585 -0.3448 -1.9602 H 0 0 0 0 0 0 -0.8728 -1.1026 2.2198 H 0 0 0 0 0 0 -2.8649 -2.5708 2.3278 H 0 0 0 0 0 0 0.0801 4.2904 0.8548 H 0 0 0 0 0 0 0.0343 4.2821 -0.9099 H 0 0 0 0 0 0 -3.3459 7.3835 -1.5681 H 0 0 0 0 0 0 -3.3948 6.4315 2.8723 H 0 0 0 0 0 0 -6.8047 7.5374 4.6019 H 0 0 0 0 0 0 -6.6799 6.9793 2.9501 H 0 0 0 0 0 0 -5.9796 6.0192 4.2503 H 0 0 0 0 0 0 -3.7880 6.8154 5.3535 H 0 0 0 0 0 0 -2.6878 9.5070 4.4155 H 0 0 0 0 0 0 -2.0175 8.5442 5.7283 H 0 0 0 0 0 0 -1.9792 7.9289 4.0903 H 0 0 0 0 0 0 -5.6069 8.0484 6.4648 H 0 0 0 0 0 0 -4.0672 8.6239 7.0622 H 0 0 0 0 0 0 -4.9619 9.5848 5.8901 H 0 0 0 0 0 0 1.2299 -2.1812 -0.7253 H 0 0 0 0 0 0 2.8077 -1.6868 -0.0932 H 0 0 0 0 0 0 1.4894 -2.0637 1.0268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 37 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 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 28 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 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00964467 > 23_S_22_26_25_24 > -5.17627 > 8.07619e-05 > 1 > 23_S_22_26_25_24 > 23_S_22_26_25_24 > ZINC00964467-388 $$$$ ZINC00965190 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.6872 1.3058 -0.7484 C 0 0 0 0 0 0 1.4178 1.9597 -0.2425 C 0 0 0 0 0 0 0.3633 1.1680 0.2580 C 0 0 0 0 0 0 -0.8173 1.7763 0.7276 C 0 0 0 0 0 0 -0.9496 3.1777 0.6975 C 0 0 0 0 0 0 0.1022 3.9715 0.1951 C 0 0 0 0 0 0 1.2850 3.3630 -0.2750 C 0 0 0 0 0 0 -0.0292 5.3745 0.1594 N 0 0 0 0 0 0 -0.5396 6.1300 -0.8320 C 0 0 0 0 0 0 -0.4929 7.4275 -0.4949 N 0 0 0 0 0 0 0.0754 7.4939 0.7701 N 0 0 0 0 0 0 0.3383 6.2320 1.1213 C 0 0 0 0 0 0 1.0702 5.7295 2.6431 S 0 0 0 0 0 0 1.3202 7.3708 3.3810 C 0 0 0 0 0 0 1.9750 7.2291 4.7103 C 0 0 0 0 0 0 3.2717 7.0406 4.9560 N 0 0 0 0 0 0 3.3555 6.9589 6.3447 C 0 0 0 0 0 0 2.0965 7.1119 6.8615 C 0 0 0 0 0 0 1.2074 7.2839 5.8333 O 0 0 0 0 0 0 4.6096 6.7412 7.1131 C 0 0 0 0 0 0 4.6529 6.6941 8.3413 O 0 0 0 0 0 0 5.6745 6.6024 6.3176 N 0 0 0 0 0 0 7.0483 6.3660 6.7412 C 0 0 0 0 0 0 7.7612 5.4825 5.7086 C 0 0 0 0 0 0 7.7792 7.7010 6.9476 C 0 0 0 0 0 0 -1.0820 5.6749 -2.1135 C 0 0 0 0 0 0 -1.6204 6.3603 -3.1686 C 0 0 0 0 0 0 -1.9805 5.3913 -4.1468 C 0 0 0 0 0 0 -1.6354 4.1805 -3.6181 C 0 0 0 0 0 0 -1.0879 4.3365 -2.3824 O 0 0 0 0 0 0 2.6217 1.1382 -1.8236 H 0 0 0 0 0 0 3.5544 1.9366 -0.5506 H 0 0 0 0 0 0 2.8539 0.3450 -0.2603 H 0 0 0 0 0 0 0.4550 0.0913 0.2853 H 0 0 0 0 0 0 -1.6223 1.1668 1.1119 H 0 0 0 0 0 0 -1.8576 3.6389 1.0586 H 0 0 0 0 0 0 2.0888 3.9737 -0.6606 H 0 0 0 0 0 0 1.9515 7.9829 2.7367 H 0 0 0 0 0 0 0.3641 7.8804 3.5024 H 0 0 0 0 0 0 1.7103 7.1155 7.8705 H 0 0 0 0 0 0 5.4511 6.6662 5.3327 H 0 0 0 0 0 0 7.0374 5.8285 7.6923 H 0 0 0 0 0 0 7.8113 5.9652 4.7319 H 0 0 0 0 0 0 8.7825 5.2629 6.0216 H 0 0 0 0 0 0 7.2470 4.5285 5.5847 H 0 0 0 0 0 0 7.8153 8.2860 6.0281 H 0 0 0 0 0 0 7.2837 8.3057 7.7085 H 0 0 0 0 0 0 8.8050 7.5389 7.2797 H 0 0 0 0 0 0 -1.7363 7.4335 -3.2186 H 0 0 0 0 0 0 -2.4339 5.5591 -5.1132 H 0 0 0 0 0 0 -1.7051 3.1595 -3.9663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 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 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 38 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 M END > ZINC00965190 > 12.015 > 7.37251e-05 > 1 > ZINC00965190-389 $$$$ ZINC00971216 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2689 -0.4091 3.7621 C 0 0 0 0 0 0 -1.0330 -1.1381 4.0437 C 0 0 0 0 0 0 -1.1429 -1.9116 5.2171 C 0 0 0 0 0 0 -2.3327 -2.6037 5.5019 C 0 0 0 0 0 0 -3.4239 -2.5165 4.6198 C 0 0 0 0 0 0 -3.3342 -1.7436 3.4436 C 0 0 0 0 0 0 -2.1214 -1.0683 3.1388 C 0 0 0 0 0 0 -1.9931 -0.2543 1.9850 N 0 0 0 0 0 0 -2.0188 -0.6645 0.7056 C 0 0 0 0 0 0 -2.2276 -1.8322 0.3780 O 0 0 0 0 0 0 -1.8392 0.4311 -0.3823 C 0 0 0 0 0 0 -1.2888 -0.1605 -1.7151 C 0 0 0 0 0 0 -1.2423 0.8772 -2.8520 C 0 0 0 0 0 0 -2.6294 1.4872 -3.0991 C 0 0 0 0 0 0 -3.2059 2.0866 -1.8083 C 0 0 0 0 0 0 -3.2317 1.0494 -0.6681 C 0 0 0 0 0 0 -1.0181 1.5215 0.0865 O 0 0 0 0 0 0 0.2849 1.3985 0.4225 C 0 0 0 0 0 0 0.9306 0.3523 0.4601 O 0 0 0 0 0 0 0.9088 2.7466 0.7828 C 0 0 0 0 0 0 2.3446 2.6045 1.0151 N 0 0 0 0 0 0 2.8793 2.3060 2.2205 C 0 0 0 0 0 0 2.2969 2.1822 3.2976 O 0 0 0 0 0 0 4.3393 2.1596 2.0017 C 0 0 0 0 0 0 5.3707 1.8642 2.9082 C 0 0 0 0 0 0 6.6833 1.7896 2.3814 C 0 0 0 0 0 0 6.9268 2.0056 0.9981 C 0 0 0 0 0 0 5.8631 2.3010 0.1108 C 0 0 0 0 0 0 4.5744 2.3683 0.6653 C 0 0 0 0 0 0 3.2654 2.6487 0.0252 C 0 0 0 0 0 0 3.0837 2.8816 -1.1691 O 0 0 0 0 0 0 -4.5577 -1.6506 2.5465 C 0 0 0 0 0 0 0.0888 0.6541 3.6075 H 0 0 0 0 0 0 0.9732 -0.5082 4.5881 H 0 0 0 0 0 0 0.7424 -0.8177 2.8693 H 0 0 0 0 0 0 -0.3125 -1.9819 5.9044 H 0 0 0 0 0 0 -2.4103 -3.1984 6.4005 H 0 0 0 0 0 0 -4.3362 -3.0451 4.8547 H 0 0 0 0 0 0 -1.7026 0.6980 2.1309 H 0 0 0 0 0 0 -0.3015 -0.5998 -1.5724 H 0 0 0 0 0 0 -1.9225 -0.9895 -2.0347 H 0 0 0 0 0 0 -0.8761 0.4072 -3.7654 H 0 0 0 0 0 0 -0.5283 1.6647 -2.6072 H 0 0 0 0 0 0 -3.3042 0.7195 -3.4810 H 0 0 0 0 0 0 -2.5675 2.2539 -3.8727 H 0 0 0 0 0 0 -4.2140 2.4596 -1.9924 H 0 0 0 0 0 0 -2.6111 2.9507 -1.5091 H 0 0 0 0 0 0 -3.9343 0.2556 -0.9298 H 0 0 0 0 0 0 -3.6301 1.5142 0.2348 H 0 0 0 0 0 0 0.7301 3.4518 -0.0298 H 0 0 0 0 0 0 0.4206 3.1433 1.6733 H 0 0 0 0 0 0 5.1653 1.7006 3.9570 H 0 0 0 0 0 0 7.5103 1.5635 3.0397 H 0 0 0 0 0 0 7.9365 1.9417 0.6176 H 0 0 0 0 0 0 6.0278 2.4658 -0.9450 H 0 0 0 0 0 0 -4.4619 -2.3402 1.7077 H 0 0 0 0 0 0 -5.4658 -1.9086 3.0912 H 0 0 0 0 0 0 -4.6850 -0.6416 2.1552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 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 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00971216 > -4.13177 > 9.59411e-05 > 1 > ZINC00971216-390 $$$$ ZINC00971961 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.0327 5.3498 2.5435 C 0 0 0 0 0 0 1.4994 5.2568 2.6377 C 0 0 0 0 0 0 1.0370 3.8704 2.8804 N 0 0 0 0 0 0 0.6514 3.1084 1.8304 C 0 0 0 0 0 0 0.4792 3.5295 0.6858 O 0 0 0 0 0 0 0.5002 1.6246 2.1270 C 0 0 2 0 0 0 -0.5712 1.4169 2.1436 H 0 0 0 0 0 0 1.1464 1.4181 3.7818 S 0 0 0 0 0 0 1.2101 3.1925 4.1152 C 0 0 0 0 0 0 1.3870 3.6782 5.3082 N 0 0 0 0 0 0 1.2141 5.0193 5.6398 C 0 0 0 0 0 0 2.3296 5.7987 6.0088 C 0 0 0 0 0 0 2.1649 7.1504 6.3671 C 0 0 0 0 0 0 0.8792 7.7285 6.3781 C 0 0 0 0 0 0 -0.2421 6.9432 6.0418 C 0 0 0 0 0 0 -0.0770 5.5918 5.6827 C 0 0 0 0 0 0 0.7014 9.1813 6.7671 C 0 0 0 0 0 0 1.2212 0.7225 1.1019 C 0 0 0 0 0 0 0.6072 -0.6720 1.0725 C 0 0 0 0 0 0 -0.4883 -0.8350 0.5429 O 0 0 0 0 0 0 1.3250 -1.6458 1.6529 N 0 0 0 0 0 0 0.9507 -2.9967 1.8761 C 0 0 0 0 0 0 0.1339 -3.7228 0.9772 C 0 0 0 0 0 0 -0.1715 -5.0740 1.2286 C 0 0 0 0 0 0 0.3466 -5.7142 2.3698 C 0 0 0 0 0 0 1.1681 -5.0005 3.2626 C 0 0 0 0 0 0 1.4617 -3.6404 3.0287 C 0 0 0 0 0 0 2.2891 -2.9688 3.8969 O 0 0 0 0 0 0 1.7475 -2.2904 4.9300 C 0 0 0 0 0 0 0.5487 -2.1735 5.1764 O 0 0 0 0 0 0 2.7996 -1.6221 5.8006 C 0 0 0 0 0 0 3.3432 6.3775 2.3529 H 0 0 0 0 0 0 3.5158 5.0283 3.4660 H 0 0 0 0 0 0 3.4166 4.7340 1.7296 H 0 0 0 0 0 0 1.0865 5.6429 1.7042 H 0 0 0 0 0 0 1.1150 5.9653 3.3633 H 0 0 0 0 0 0 3.3177 5.3623 6.0124 H 0 0 0 0 0 0 3.0297 7.7380 6.6388 H 0 0 0 0 0 0 -1.2339 7.3710 6.0629 H 0 0 0 0 0 0 -0.9453 4.9980 5.4370 H 0 0 0 0 0 0 0.5449 9.2656 7.8427 H 0 0 0 0 0 0 1.5817 9.7668 6.5004 H 0 0 0 0 0 0 -0.1589 9.6180 6.2590 H 0 0 0 0 0 0 2.2923 0.6796 1.3004 H 0 0 0 0 0 0 1.1174 1.1265 0.0935 H 0 0 0 0 0 0 2.1662 -1.3578 2.1256 H 0 0 0 0 0 0 -0.2615 -3.2577 0.0857 H 0 0 0 0 0 0 -0.8008 -5.6195 0.5400 H 0 0 0 0 0 0 0.1149 -6.7524 2.5595 H 0 0 0 0 0 0 1.5671 -5.4955 4.1356 H 0 0 0 0 0 0 3.5689 -2.3395 6.0846 H 0 0 0 0 0 0 3.2669 -0.7981 5.2627 H 0 0 0 0 0 0 2.3411 -1.2274 6.7072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 8 1 0 0 0 6 18 1 0 0 0 8 9 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 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00971961 > 6_R_8_4_18_7 > 3.54663 > 9.11014e-05 > 1 > 6_R_8_4_18_7 > 6_R_8_4_18_7 > ZINC00971961-391 $$$$ ZINC00977630 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.7995 -0.1863 0.8175 C 0 0 0 0 0 0 -1.2007 0.6493 2.0418 C 0 0 0 0 0 0 -0.0043 1.1707 2.8642 C 0 0 1 0 0 0 0.6445 0.3189 3.0748 H 0 0 0 0 0 0 0.8369 2.2070 2.1002 C 0 0 0 0 0 0 -0.4652 1.7283 4.2047 C 0 0 0 0 0 0 -1.3229 2.8469 4.2629 C 0 0 0 0 0 0 -1.7447 3.3570 5.5055 C 0 0 0 0 0 0 -1.3126 2.7631 6.7101 C 0 0 0 0 0 0 -0.4595 1.6353 6.6503 C 0 0 0 0 0 0 -0.0385 1.1264 5.4065 C 0 0 0 0 0 0 -1.7955 3.3299 7.9209 N 0 0 0 0 0 0 -1.3772 3.1562 9.1871 C 0 0 0 0 0 0 -0.4436 2.4330 9.5235 O 0 0 0 0 0 0 -2.1371 3.9300 10.2642 C 0 0 0 0 0 0 -3.0443 5.3912 9.6487 S 0 0 0 0 0 0 -3.6818 5.9890 11.1873 C 0 0 0 0 0 0 -3.6381 5.3341 12.3424 N 0 0 0 0 0 0 -4.3035 6.1597 13.2357 N 0 0 0 0 0 0 -4.7279 7.2442 12.6549 N 0 0 0 0 0 0 -4.3209 7.1568 11.3685 N 0 0 0 0 0 0 -4.5904 8.1142 10.3622 C 0 0 0 0 0 0 -3.5542 8.6562 9.5704 C 0 0 0 0 0 0 -3.8418 9.6192 8.5831 C 0 0 0 0 0 0 -5.1722 10.0630 8.3804 C 0 0 0 0 0 0 -6.1973 9.5293 9.1862 C 0 0 0 0 0 0 -5.9124 8.5671 10.1739 C 0 0 0 0 0 0 -5.5438 10.9973 7.4398 O 0 0 0 0 0 0 -4.5312 11.5703 6.6252 C 0 0 0 0 0 0 -0.1661 -1.0269 1.1023 H 0 0 0 0 0 0 -0.2594 0.4091 0.0817 H 0 0 0 0 0 0 -1.6821 -0.5918 0.3224 H 0 0 0 0 0 0 -1.8379 1.4775 1.7302 H 0 0 0 0 0 0 -1.8181 0.0214 2.6862 H 0 0 0 0 0 0 1.6729 2.5504 2.7103 H 0 0 0 0 0 0 1.2570 1.7887 1.1861 H 0 0 0 0 0 0 0.2477 3.0815 1.8247 H 0 0 0 0 0 0 -1.6615 3.3188 3.3524 H 0 0 0 0 0 0 -2.4015 4.2142 5.5214 H 0 0 0 0 0 0 -0.1172 1.1360 7.5440 H 0 0 0 0 0 0 0.6146 0.2662 5.3857 H 0 0 0 0 0 0 -2.5330 4.0121 7.8277 H 0 0 0 0 0 0 -2.8348 3.2444 10.7464 H 0 0 0 0 0 0 -1.4244 4.2475 11.0265 H 0 0 0 0 0 0 -2.5319 8.3392 9.7180 H 0 0 0 0 0 0 -3.0223 10.0053 7.9964 H 0 0 0 0 0 0 -7.2139 9.8672 9.0453 H 0 0 0 0 0 0 -6.7117 8.1757 10.7873 H 0 0 0 0 0 0 -3.7922 12.1043 7.2240 H 0 0 0 0 0 0 -4.0296 10.8134 6.0208 H 0 0 0 0 0 0 -4.9833 12.2897 5.9425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00977630 > 3_R_6_2_5_4 > 11.5547 > 9.64977e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC00977630-392 $$$$ ZINC00980841 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.3772 9.0767 10.3632 C 0 0 0 0 0 0 10.3276 8.5785 9.2710 C 0 0 0 0 0 0 9.5674 8.0712 8.1884 O 0 0 0 0 0 0 10.2014 7.5748 7.1088 C 0 0 0 0 0 0 11.4283 7.5349 6.9993 O 0 0 0 0 0 0 9.2650 7.0786 6.0582 C 0 0 0 0 0 0 9.7888 6.5271 4.8681 C 0 0 0 0 0 0 8.9310 6.0490 3.8585 C 0 0 0 0 0 0 7.5308 6.1050 4.0195 C 0 0 0 0 0 0 7.0012 6.6671 5.2054 C 0 0 0 0 0 0 7.8603 7.1449 6.2145 C 0 0 0 0 0 0 6.7333 5.6175 2.9477 N 0 0 0 0 0 0 5.4326 5.2780 2.9354 C 0 0 0 0 0 0 4.6890 5.3199 3.9127 O 0 0 0 0 0 0 4.8770 4.7875 1.5904 C 0 0 0 0 0 0 3.7849 5.7379 1.0683 C 0 0 0 0 0 0 3.1677 5.2165 -0.2412 C 0 0 0 0 0 0 2.6409 3.8502 -0.0776 N 0 0 0 0 0 0 3.6506 2.8868 0.4021 C 0 0 0 0 0 0 4.2981 3.3659 1.7153 C 0 0 0 0 0 0 1.3221 3.5786 -0.2643 C 0 0 0 0 0 0 0.4734 4.4563 -0.4176 O 0 0 0 0 0 0 0.8744 2.1424 -0.3113 C 0 0 0 0 0 0 -0.1955 1.7172 0.5067 C 0 0 0 0 0 0 -0.6496 0.3840 0.4514 C 0 0 0 0 0 0 -0.0485 -0.5289 -0.4350 C 0 0 0 0 0 0 1.0013 -0.1074 -1.2723 C 0 0 0 0 0 0 1.4563 1.2256 -1.2183 C 0 0 0 0 0 0 -0.4835 -1.8092 -0.4879 F 0 0 0 0 0 0 9.9351 9.4736 11.2113 H 0 0 0 0 0 0 8.7299 9.8696 9.9877 H 0 0 0 0 0 0 8.7426 8.2689 10.7286 H 0 0 0 0 0 0 10.9781 7.7965 9.6657 H 0 0 0 0 0 0 10.9655 9.3937 8.9260 H 0 0 0 0 0 0 10.8590 6.4684 4.7253 H 0 0 0 0 0 0 9.3652 5.6327 2.9614 H 0 0 0 0 0 0 5.9366 6.7507 5.3648 H 0 0 0 0 0 0 7.4218 7.5645 7.1084 H 0 0 0 0 0 0 7.2221 5.4679 2.0810 H 0 0 0 0 0 0 5.6869 4.7630 0.8600 H 0 0 0 0 0 0 4.1984 6.7349 0.9102 H 0 0 0 0 0 0 2.9975 5.8515 1.8166 H 0 0 0 0 0 0 3.9236 5.1994 -1.0270 H 0 0 0 0 0 0 2.4087 5.9220 -0.5845 H 0 0 0 0 0 0 3.2472 1.8918 0.5847 H 0 0 0 0 0 0 4.4109 2.7682 -0.3707 H 0 0 0 0 0 0 5.0809 2.6686 2.0171 H 0 0 0 0 0 0 3.5495 3.3397 2.5102 H 0 0 0 0 0 0 -0.6699 2.4190 1.1789 H 0 0 0 0 0 0 -1.4633 0.0597 1.0832 H 0 0 0 0 0 0 1.4492 -0.8097 -1.9597 H 0 0 0 0 0 0 2.2516 1.5439 -1.8769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC00980841 > 35.6183 > 7.543e-05 > 1 > ZINC00980841-393 $$$$ ZINC00982383 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.0034 -6.5725 5.1209 C 0 0 0 0 0 0 -7.5005 -5.4634 4.2199 C 0 0 0 0 0 0 -6.1920 -4.9599 4.3834 C 0 0 0 0 0 0 -5.7251 -3.9241 3.5500 C 0 0 0 0 0 0 -6.5678 -3.3984 2.5512 C 0 0 0 0 0 0 -7.8789 -3.8873 2.3917 C 0 0 0 0 0 0 -8.3446 -4.9228 3.2263 C 0 0 0 0 0 0 -5.9685 -2.0921 1.4769 S 0 0 0 0 0 0 -4.8240 -1.4332 2.1201 O 0 0 0 0 0 0 -7.1150 -1.3091 0.9961 O 0 0 0 0 0 0 -5.3435 -2.9475 0.1120 N 0 0 2 0 0 0 -6.2776 -3.6055 -0.8077 C 0 0 0 0 0 0 -5.8125 -5.0577 -0.8696 C 0 0 0 0 0 0 -4.3023 -4.9460 -0.6934 C 0 0 0 0 0 0 -4.1150 -3.7553 0.2641 C 0 0 1 0 0 0 -4.0755 -4.1382 1.2836 H 0 0 0 0 0 0 -2.7913 -3.0150 0.0146 C 0 0 0 0 0 0 -1.7647 -3.6726 -0.1447 O 0 0 0 0 0 0 -2.8521 -1.6769 -0.0234 N 0 0 0 0 0 0 -1.8177 -0.7472 -0.2571 C 0 0 0 0 0 0 -2.1587 0.5456 -0.2848 N 0 0 0 0 0 0 -1.0279 1.3211 -0.5193 C 0 0 0 0 0 0 -0.9798 2.7269 -0.6135 C 0 0 0 0 0 0 0.2312 3.4042 -0.8574 C 0 0 0 0 0 0 1.4390 2.6803 -1.0159 C 0 0 0 0 0 0 1.4078 1.2761 -0.9250 C 0 0 0 0 0 0 0.1946 0.6075 -0.6806 C 0 0 0 0 0 0 -0.1042 -1.1213 -0.5247 S 0 0 0 0 0 0 2.6650 3.2573 -1.2566 O 0 0 0 0 0 0 2.7353 4.6728 -1.3500 C 0 0 0 0 0 0 -8.4677 -6.1512 6.0130 H 0 0 0 0 0 0 -8.7426 -7.1884 4.6077 H 0 0 0 0 0 0 -7.1856 -7.2222 5.4343 H 0 0 0 0 0 0 -5.5440 -5.3612 5.1499 H 0 0 0 0 0 0 -4.7271 -3.5284 3.6725 H 0 0 0 0 0 0 -8.5203 -3.4607 1.6343 H 0 0 0 0 0 0 -9.3520 -5.2949 3.1039 H 0 0 0 0 0 0 -7.3125 -3.5120 -0.4767 H 0 0 0 0 0 0 -6.1994 -3.1278 -1.7854 H 0 0 0 0 0 0 -6.2436 -5.6216 -0.0409 H 0 0 0 0 0 0 -6.0958 -5.5538 -1.7986 H 0 0 0 0 0 0 -3.8325 -4.7453 -1.6584 H 0 0 0 0 0 0 -3.8614 -5.8630 -0.3008 H 0 0 0 0 0 0 -3.7638 -1.2868 0.1721 H 0 0 0 0 0 0 -1.8968 3.2817 -0.4927 H 0 0 0 0 0 0 0.2073 4.4815 -0.9186 H 0 0 0 0 0 0 2.3193 0.7103 -1.0430 H 0 0 0 0 0 0 2.1278 5.0488 -2.1744 H 0 0 0 0 0 0 2.4211 5.1500 -0.4208 H 0 0 0 0 0 0 3.7667 4.9697 -1.5397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 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 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00982383 > 15_S_11_17_14_16 > -29.7116 > 0.000126571 > 1 > 11_R_8_15_12 > 15_S_11_17_14_16 > 11_R_8_15_12 > 15_S_11_17_14_16 > ZINC00982383-394 $$$$ ZINC00988796 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -5.1199 1.3440 5.6896 C 0 0 0 0 0 0 -4.6470 1.2053 4.2576 C 0 0 0 0 0 0 -4.2260 2.3432 3.5362 C 0 0 0 0 0 0 -3.7643 2.2095 2.2115 C 0 0 0 0 0 0 -3.7240 0.9341 1.6135 C 0 0 0 0 0 0 -4.1536 -0.2025 2.3247 C 0 0 0 0 0 0 -4.6128 -0.0671 3.6493 C 0 0 0 0 0 0 -3.0566 0.7271 -0.0415 S 0 0 0 0 0 0 -4.0579 1.2157 -0.9970 O 0 0 0 0 0 0 -2.4892 -0.6260 -0.1601 O 0 0 0 0 0 0 -1.7351 1.8207 -0.1234 N 0 0 2 0 0 0 -0.4149 1.4675 0.4098 C 0 0 1 0 0 0 -0.0830 0.5802 -0.1327 H 0 0 0 0 0 0 0.5937 2.6026 0.0706 C 0 0 0 0 0 0 0.1298 4.0197 0.4759 C 0 0 0 0 0 0 0.9743 2.5800 -1.4206 C 0 0 0 0 0 0 -0.4310 1.0589 1.8950 C 0 0 0 0 0 0 -0.2723 1.9070 2.7688 O 0 0 0 0 0 0 -0.6846 -0.2401 2.1267 N 0 0 0 0 0 0 -0.8744 -0.9283 3.3549 C 0 0 0 0 0 0 -0.5263 -0.4041 4.6221 C 0 0 0 0 0 0 -0.7703 -1.1491 5.7925 C 0 0 0 0 0 0 -1.3601 -2.4333 5.7218 C 0 0 0 0 0 0 -1.6912 -2.9580 4.4528 C 0 0 0 0 0 0 -1.4467 -2.2148 3.2822 C 0 0 0 0 0 0 -1.6389 -3.2437 6.9431 C 0 0 0 0 0 0 -2.1612 -4.3594 6.9140 O 0 0 0 0 0 0 -1.2645 -2.6305 8.0804 O 0 0 0 0 0 0 -1.4663 -3.2866 9.3195 C 0 0 0 0 0 0 -5.9304 0.6454 5.8993 H 0 0 0 0 0 0 -4.2992 1.1345 6.3763 H 0 0 0 0 0 0 -5.4851 2.3521 5.8879 H 0 0 0 0 0 0 -4.2431 3.3196 3.9989 H 0 0 0 0 0 0 -3.4309 3.0769 1.6638 H 0 0 0 0 0 0 -4.1087 -1.1750 1.8568 H 0 0 0 0 0 0 -4.9240 -0.9442 4.1988 H 0 0 0 0 0 0 -2.0153 2.7772 0.0744 H 0 0 0 0 0 0 1.5097 2.3995 0.6295 H 0 0 0 0 0 0 -0.7360 4.3454 -0.1004 H 0 0 0 0 0 0 -0.1287 4.0855 1.5322 H 0 0 0 0 0 0 0.9226 4.7474 0.3009 H 0 0 0 0 0 0 1.7243 3.3377 -1.6489 H 0 0 0 0 0 0 1.3897 1.6144 -1.7103 H 0 0 0 0 0 0 0.1078 2.7692 -2.0556 H 0 0 0 0 0 0 -0.8954 -0.7725 1.2913 H 0 0 0 0 0 0 -0.0717 0.5691 4.7273 H 0 0 0 0 0 0 -0.4983 -0.7163 6.7443 H 0 0 0 0 0 0 -2.1392 -3.9388 4.3724 H 0 0 0 0 0 0 -1.7177 -2.6398 2.3260 H 0 0 0 0 0 0 -1.1099 -2.6582 10.1355 H 0 0 0 0 0 0 -2.5253 -3.4906 9.4831 H 0 0 0 0 0 0 -0.9210 -4.2308 9.3524 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 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 37 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 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00988796 > 12_S_11_17_14_13 > -30.736 > 7.6056e-05 > 1 > 11_S_8_12_37 > 12_S_11_17_14_13 > 11_S_8_12_37 > 12_S_11_17_14_13 > ZINC00988796-395 $$$$ ZINC00990792 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9814 6.7658 0.9760 C 0 0 0 0 0 0 -0.1189 5.8847 0.8020 O 0 0 0 0 0 0 0.0772 4.5315 0.9991 C 0 0 0 0 0 0 1.2831 3.9928 1.5178 C 0 0 0 0 0 0 1.4273 2.6055 1.7179 C 0 0 0 0 0 0 0.3714 1.7215 1.4026 C 0 0 0 0 0 0 -0.8357 2.2500 0.9008 C 0 0 0 0 0 0 -0.9776 3.6355 0.6894 C 0 0 0 0 0 0 -2.5492 4.2323 0.0420 S 0 0 0 0 0 0 -2.3023 4.8673 -1.2600 O 0 0 0 0 0 0 -3.5625 3.1757 0.1817 O 0 0 0 0 0 0 -2.9744 5.4875 1.1328 N 0 0 1 0 0 0 -3.3552 5.1505 2.5052 C 0 0 0 0 0 0 -4.8818 5.3049 2.6520 C 0 0 0 0 0 0 -5.4319 4.6463 3.9277 C 0 0 0 0 0 0 -5.4134 5.5245 5.1919 C 0 0 0 0 0 0 -4.1739 6.4141 5.3943 C 0 0 0 0 0 0 -2.8366 5.7880 4.9654 C 0 0 0 0 0 0 -2.5253 6.0104 3.4757 C 0 0 0 0 0 0 0.4953 0.2449 1.6394 C 0 0 0 0 0 0 -0.4764 -0.4019 2.0212 O 0 0 0 0 0 0 1.6965 -0.2696 1.3266 N 0 0 0 0 0 0 2.1664 -1.6056 1.4481 C 0 0 0 0 0 0 3.3384 -1.9459 0.7379 C 0 0 0 0 0 0 3.8751 -3.2452 0.8226 C 0 0 0 0 0 0 3.2481 -4.2161 1.6252 C 0 0 0 0 0 0 2.0854 -3.8843 2.3453 C 0 0 0 0 0 0 1.5469 -2.5856 2.2620 C 0 0 0 0 0 0 1.3137 6.7878 2.0147 H 0 0 0 0 0 0 1.8188 6.4936 0.3318 H 0 0 0 0 0 0 0.6765 7.7773 0.7076 H 0 0 0 0 0 0 2.1150 4.6268 1.7838 H 0 0 0 0 0 0 2.3502 2.2300 2.1374 H 0 0 0 0 0 0 -1.6621 1.5908 0.6715 H 0 0 0 0 0 0 -2.2893 6.2384 1.0575 H 0 0 0 0 0 0 -3.1006 4.1027 2.6772 H 0 0 0 0 0 0 -5.1841 6.3509 2.5890 H 0 0 0 0 0 0 -5.3528 4.8091 1.8010 H 0 0 0 0 0 0 -4.8936 3.7166 4.1164 H 0 0 0 0 0 0 -6.4636 4.3417 3.7474 H 0 0 0 0 0 0 -5.5299 4.8711 6.0577 H 0 0 0 0 0 0 -6.2959 6.1660 5.1941 H 0 0 0 0 0 0 -4.1208 6.6784 6.4514 H 0 0 0 0 0 0 -4.3160 7.3614 4.8721 H 0 0 0 0 0 0 -2.7962 4.7291 5.2241 H 0 0 0 0 0 0 -2.0432 6.2645 5.5423 H 0 0 0 0 0 0 -1.4691 5.7890 3.3165 H 0 0 0 0 0 0 -2.6451 7.0678 3.2353 H 0 0 0 0 0 0 2.3338 0.3848 0.9051 H 0 0 0 0 0 0 3.8349 -1.2171 0.1141 H 0 0 0 0 0 0 4.7684 -3.4984 0.2701 H 0 0 0 0 0 0 3.6581 -5.2140 1.6901 H 0 0 0 0 0 0 1.6031 -4.6262 2.9652 H 0 0 0 0 0 0 0.6596 -2.3658 2.8371 H 0 0 0 0 0 0 1 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 20 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 2 0 0 0 9 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 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00990792 > 23.8958 > 6.05598e-05 > 1 > 12_R_9_13_35 > 12_R_9_13_35 > ZINC00990792-396 $$$$ ZINC00991093 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.1993 -2.1031 1.8252 C 0 0 0 0 0 0 -0.8941 -1.2656 2.1152 C 0 0 0 0 0 0 -0.9538 0.0302 1.5686 C 0 0 0 0 0 0 0.0835 0.4981 0.7366 C 0 0 0 0 0 0 1.1862 -0.3439 0.4469 C 0 0 0 0 0 0 1.2377 -1.6430 0.9933 C 0 0 0 0 0 0 2.3473 0.1618 -0.3992 C 0 0 0 0 0 0 2.0459 1.4804 -1.1357 C 0 0 0 0 0 0 1.3208 2.4122 -0.2609 N 0 0 1 0 0 0 0.0082 1.9033 0.1544 C 0 0 0 0 0 0 2.1875 3.4645 0.8076 S 0 0 0 0 0 0 3.4285 3.8537 0.1207 O 0 0 0 0 0 0 1.2364 4.4862 1.2688 O 0 0 0 0 0 0 2.6074 2.4217 2.2077 C 0 0 0 0 0 0 3.9137 1.9127 2.3419 C 0 0 0 0 0 0 4.2229 1.0646 3.4238 C 0 0 0 0 0 0 3.2300 0.7387 4.3711 C 0 0 0 0 0 0 1.9250 1.2774 4.2575 C 0 0 0 0 0 0 1.6233 2.1221 3.1681 C 0 0 0 0 0 0 0.8452 0.9294 5.2397 C 0 0 0 0 0 0 -0.3365 0.8996 4.9029 O 0 0 0 0 0 0 1.2560 0.7334 6.4991 N 0 0 0 0 0 0 0.3869 0.4167 7.6256 C 0 0 0 0 0 0 -0.1493 1.7092 8.2738 C 0 0 0 0 0 0 -1.0074 1.4032 9.5120 C 0 0 0 0 0 0 -0.2341 0.5543 10.5334 C 0 0 0 0 0 0 0.2958 -0.7371 9.8902 C 0 0 0 0 0 0 1.1582 -0.4320 8.6547 C 0 0 0 0 0 0 0.2445 -3.0957 2.2489 H 0 0 0 0 0 0 -1.6851 -1.6115 2.7647 H 0 0 0 0 0 0 -1.7928 0.6684 1.8063 H 0 0 0 0 0 0 2.0802 -2.2871 0.7872 H 0 0 0 0 0 0 3.2112 0.2872 0.2514 H 0 0 0 0 0 0 2.6241 -0.6046 -1.1240 H 0 0 0 0 0 0 2.9595 1.9402 -1.5142 H 0 0 0 0 0 0 1.4214 1.2746 -2.0058 H 0 0 0 0 0 0 -0.6542 1.8836 -0.7113 H 0 0 0 0 0 0 -0.4468 2.5865 0.8728 H 0 0 0 0 0 0 4.6631 2.1630 1.6050 H 0 0 0 0 0 0 5.2187 0.6560 3.5197 H 0 0 0 0 0 0 3.4779 0.0633 5.1773 H 0 0 0 0 0 0 0.6287 2.5288 3.0529 H 0 0 0 0 0 0 2.2400 0.8437 6.6796 H 0 0 0 0 0 0 -0.4611 -0.1723 7.2670 H 0 0 0 0 0 0 0.6807 2.3565 8.5605 H 0 0 0 0 0 0 -0.7429 2.2712 7.5508 H 0 0 0 0 0 0 -1.9116 0.8749 9.2059 H 0 0 0 0 0 0 -1.3378 2.3341 9.9742 H 0 0 0 0 0 0 -0.8788 0.3119 11.3793 H 0 0 0 0 0 0 0.5979 1.1331 10.9374 H 0 0 0 0 0 0 -0.5429 -1.3728 9.6024 H 0 0 0 0 0 0 0.8759 -1.3047 10.6187 H 0 0 0 0 0 0 1.4844 -1.3680 8.1989 H 0 0 0 0 0 0 2.0616 0.0918 8.9706 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 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC00991093 > -5.63104 > 0.000109587 > 1 > 9_S_11_10_8 > 9_S_11_10_8 > ZINC00991093-397 $$$$ ZINC00991168 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 13.3163 -0.9173 -8.3562 C 0 0 0 0 0 0 13.5170 0.2102 -7.3403 C 0 0 0 0 0 0 12.7034 -0.0350 -6.2062 O 0 0 0 0 0 0 12.7339 0.8296 -5.1810 C 0 0 0 0 0 0 13.4181 1.8519 -5.1353 O 0 0 0 0 0 0 11.7979 0.4177 -4.0381 C 0 0 0 0 0 0 11.7386 1.4673 -2.9153 C 0 0 0 0 0 0 10.7692 1.0409 -1.8025 C 0 0 0 0 0 0 11.0910 -0.3057 -1.2889 N 0 0 0 0 0 0 11.2535 -1.3603 -2.3080 C 0 0 0 0 0 0 12.2178 -0.9274 -3.4238 C 0 0 0 0 0 0 10.4471 -0.7664 0.2507 S 0 0 0 0 0 0 10.4955 0.4037 1.1382 O 0 0 0 0 0 0 11.0580 -2.0487 0.6312 O 0 0 0 0 0 0 8.7487 -1.1004 -0.0948 C 0 0 0 0 0 0 7.8274 -0.0260 -0.2473 C 0 0 0 0 0 0 6.5587 -0.4644 -0.5303 C 0 0 0 0 0 0 6.4958 -2.2188 -0.6150 S 0 0 0 0 0 0 8.1958 -2.3421 -0.2489 C 0 0 0 0 0 0 5.3327 0.3117 -0.8071 C 0 0 0 0 0 0 5.4370 1.4732 -1.1946 O 0 0 0 0 0 0 4.1679 -0.3050 -0.5389 N 0 0 0 0 0 0 2.8347 0.1595 -0.7072 C 0 0 0 0 0 0 2.4824 1.2690 -1.5142 C 0 0 0 0 0 0 1.1339 1.6549 -1.6433 C 0 0 0 0 0 0 0.1248 0.9360 -0.9761 C 0 0 0 0 0 0 0.4656 -0.1736 -0.1806 C 0 0 0 0 0 0 1.8135 -0.5609 -0.0503 C 0 0 0 0 0 0 13.9313 -0.7548 -9.2413 H 0 0 0 0 0 0 13.5915 -1.8823 -7.9301 H 0 0 0 0 0 0 12.2761 -0.9746 -8.6776 H 0 0 0 0 0 0 13.2526 1.1706 -7.7855 H 0 0 0 0 0 0 14.5647 0.2647 -7.0404 H 0 0 0 0 0 0 10.8022 0.3125 -4.4688 H 0 0 0 0 0 0 11.4301 2.4338 -3.3171 H 0 0 0 0 0 0 12.7329 1.6176 -2.4907 H 0 0 0 0 0 0 9.7431 1.0477 -2.1720 H 0 0 0 0 0 0 10.8147 1.7647 -0.9871 H 0 0 0 0 0 0 11.6322 -2.2684 -1.8365 H 0 0 0 0 0 0 10.2748 -1.6069 -2.7218 H 0 0 0 0 0 0 12.2539 -1.7043 -4.1889 H 0 0 0 0 0 0 13.2287 -0.8498 -3.0195 H 0 0 0 0 0 0 8.1200 1.0100 -0.1524 H 0 0 0 0 0 0 8.7013 -3.2940 -0.1659 H 0 0 0 0 0 0 4.2623 -1.2219 -0.1341 H 0 0 0 0 0 0 3.2276 1.8378 -2.0496 H 0 0 0 0 0 0 0.8763 2.5050 -2.2582 H 0 0 0 0 0 0 -0.9089 1.2349 -1.0763 H 0 0 0 0 0 0 -0.3077 -0.7279 0.3311 H 0 0 0 0 0 0 2.0537 -1.4147 0.5661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC00991168 > -12.4303 > 6.71876e-05 > 1 > ZINC00991168-398 $$$$ ZINC00992216 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.5102 4.7707 3.7633 C 0 0 0 0 0 0 -0.7946 5.2154 3.0731 C 0 0 0 0 0 0 -0.5691 6.0649 1.8828 N 0 0 0 0 0 0 -0.2290 7.3614 2.0554 C 0 0 0 0 0 0 0.0937 7.8625 3.1363 O 0 0 0 0 0 0 -0.3633 8.2452 0.8220 C 0 0 1 0 0 0 0.6281 8.3912 0.3896 H 0 0 0 0 0 0 -1.3185 7.2494 -0.3170 S 0 0 0 0 0 0 -1.0318 5.7142 0.5913 C 0 0 0 0 0 0 -1.2237 4.5327 0.0839 N 0 0 0 0 0 0 -0.7544 3.3514 0.6564 C 0 0 0 0 0 0 -1.6745 2.3553 1.0396 C 0 0 0 0 0 0 -1.2182 1.1409 1.5839 C 0 0 0 0 0 0 0.1625 0.9057 1.7306 C 0 0 0 0 0 0 1.1005 1.8824 1.3193 C 0 0 0 0 0 0 0.6293 3.0974 0.7730 C 0 0 0 0 0 0 2.5693 1.6758 1.4564 C 0 0 0 0 0 0 3.4025 2.5439 1.2014 O 0 0 0 0 0 0 3.0543 0.3139 1.9406 C 0 0 0 0 0 0 -1.0485 9.5918 1.1427 C 0 0 0 0 0 0 -0.0263 10.6906 1.4266 C 0 0 0 0 0 0 0.2980 11.4456 0.5138 O 0 0 0 0 0 0 0.4675 10.7405 2.6759 N 0 0 0 0 0 0 1.3899 11.6667 3.2396 C 0 0 0 0 0 0 1.5165 12.9879 2.7495 C 0 0 0 0 0 0 2.4177 13.8858 3.3447 C 0 0 0 0 0 0 3.1955 13.4771 4.4403 C 0 0 0 0 0 0 3.0757 12.1695 4.9536 C 0 0 0 0 0 0 2.1644 11.2569 4.3575 C 0 0 0 0 0 0 2.0138 9.8344 4.8894 C 0 0 0 0 0 0 3.9405 11.7801 6.1405 C 0 0 0 0 0 0 0.2950 4.0919 4.5887 H 0 0 0 0 0 0 1.1845 4.2551 3.0832 H 0 0 0 0 0 0 1.0549 5.6194 4.1777 H 0 0 0 0 0 0 -1.3858 5.7814 3.7957 H 0 0 0 0 0 0 -1.4218 4.3535 2.8615 H 0 0 0 0 0 0 -2.7353 2.5238 0.9201 H 0 0 0 0 0 0 -1.9308 0.3868 1.8854 H 0 0 0 0 0 0 0.4816 -0.0346 2.1553 H 0 0 0 0 0 0 1.3390 3.8449 0.4454 H 0 0 0 0 0 0 2.6769 -0.4761 1.2920 H 0 0 0 0 0 0 4.1434 0.2783 1.9270 H 0 0 0 0 0 0 2.7169 0.1318 2.9603 H 0 0 0 0 0 0 -1.6426 9.9162 0.2876 H 0 0 0 0 0 0 -1.7486 9.5091 1.9756 H 0 0 0 0 0 0 0.2337 9.9507 3.2647 H 0 0 0 0 0 0 0.9235 13.3360 1.9169 H 0 0 0 0 0 0 2.5098 14.8903 2.9589 H 0 0 0 0 0 0 3.8854 14.1793 4.8856 H 0 0 0 0 0 0 2.3124 9.1186 4.1231 H 0 0 0 0 0 0 2.6119 9.6274 5.7737 H 0 0 0 0 0 0 0.9755 9.6369 5.1563 H 0 0 0 0 0 0 4.5765 10.9312 5.8883 H 0 0 0 0 0 0 4.5913 12.5994 6.4467 H 0 0 0 0 0 0 3.3191 11.5144 6.9959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 8 1 0 0 0 6 20 1 0 0 0 8 9 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 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00992216 > 6_S_8_4_20_7 > 7.0117 > 9.78315e-05 > 1 > 6_S_8_4_20_7 > 6_S_8_4_20_7 > ZINC00992216-399 $$$$ ZINC00992222 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.8940 5.6039 -4.7330 C 0 0 0 0 0 0 -4.3744 6.8803 -4.0958 C 0 0 0 0 0 0 -5.1323 8.0660 -4.1975 C 0 0 0 0 0 0 -4.6597 9.2638 -3.6294 C 0 0 0 0 0 0 -3.4198 9.2846 -2.9650 C 0 0 0 0 0 0 -2.6593 8.1052 -2.8596 C 0 0 0 0 0 0 -3.1402 6.8911 -3.4010 C 0 0 0 0 0 0 -2.3681 5.7302 -3.3122 N 0 0 0 0 0 0 -2.1349 5.1017 -2.1981 C 0 0 0 0 0 0 -2.7258 5.3036 -0.9297 N 0 0 0 0 0 0 -2.1349 4.6936 0.1191 C 0 0 0 0 0 0 -2.5265 4.7761 1.2841 O 0 0 0 0 0 0 -0.9472 3.8123 -0.2361 C 0 0 2 0 0 0 -0.0611 4.3487 0.1057 H 0 0 0 0 0 0 -0.9271 3.7684 -2.0271 S 0 0 0 0 0 0 -1.0375 2.4022 0.3948 C 0 0 0 0 0 0 0.3204 1.7104 0.5110 C 0 0 0 0 0 0 1.3170 2.3753 0.7824 O 0 0 0 0 0 0 0.3236 0.3834 0.2920 N 0 0 0 0 0 0 1.4108 -0.5331 0.3214 C 0 0 0 0 0 0 1.2200 -1.7804 -0.3100 C 0 0 0 0 0 0 2.2423 -2.7485 -0.3089 C 0 0 0 0 0 0 3.4716 -2.4875 0.3319 C 0 0 0 0 0 0 3.6619 -1.2468 0.9744 C 0 0 0 0 0 0 2.6406 -0.2774 0.9742 C 0 0 0 0 0 0 4.5829 -3.5283 0.3363 C 0 0 0 0 0 0 4.1555 -4.8046 1.0761 C 0 0 0 0 0 0 5.0737 -3.8330 -1.0868 C 0 0 0 0 0 0 -4.0305 5.9641 -0.7576 C 0 0 0 0 0 0 -5.0436 4.8349 -3.9754 H 0 0 0 0 0 0 -5.8427 5.7672 -5.2440 H 0 0 0 0 0 0 -4.1761 5.2307 -5.4639 H 0 0 0 0 0 0 -6.0786 8.0650 -4.7186 H 0 0 0 0 0 0 -5.2433 10.1691 -3.7137 H 0 0 0 0 0 0 -3.0485 10.2061 -2.5409 H 0 0 0 0 0 0 -1.7036 8.1359 -2.3570 H 0 0 0 0 0 0 -1.7393 1.7850 -0.1666 H 0 0 0 0 0 0 -1.4306 2.4652 1.4106 H 0 0 0 0 0 0 -0.5614 -0.0138 0.0236 H 0 0 0 0 0 0 0.2896 -2.0074 -0.8091 H 0 0 0 0 0 0 2.0789 -3.6945 -0.8035 H 0 0 0 0 0 0 4.5933 -1.0278 1.4759 H 0 0 0 0 0 0 2.8243 0.6532 1.4897 H 0 0 0 0 0 0 5.4284 -3.1083 0.8836 H 0 0 0 0 0 0 3.3160 -5.2957 0.5838 H 0 0 0 0 0 0 4.9746 -5.5222 1.1269 H 0 0 0 0 0 0 3.8534 -4.5780 2.0992 H 0 0 0 0 0 0 5.4160 -2.9240 -1.5826 H 0 0 0 0 0 0 5.9087 -4.5338 -1.0730 H 0 0 0 0 0 0 4.2864 -4.2692 -1.7018 H 0 0 0 0 0 0 -4.7084 5.7359 -1.5793 H 0 0 0 0 0 0 -4.5489 5.6442 0.1476 H 0 0 0 0 0 0 -3.9108 7.0447 -0.6877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 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 26 28 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 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00992222 > 13_R_15_11_16_14 > -1.36684 > 0.000113853 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC00992222-400 $$$$ ZINC01000363 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5698 1.7891 -0.0485 C 0 0 0 0 0 0 0.4865 0.6949 0.0558 C 0 0 0 0 0 0 -0.2207 0.5775 -1.3105 C 0 0 0 0 0 0 -0.4996 0.9618 1.2422 C 0 0 1 0 0 0 -0.9977 1.9052 1.0084 H 0 0 0 0 0 0 -1.6050 -0.1046 1.3864 C 0 0 0 0 0 0 -1.4323 -1.0609 2.1391 O 0 0 0 0 0 0 -2.7179 0.1055 0.6633 N 0 0 0 0 0 0 -3.8550 -0.6424 0.5798 C 0 0 0 0 0 0 -4.8849 -0.4443 -0.3138 C 0 0 0 0 0 0 -5.9860 -1.3654 -0.1831 C 0 0 0 0 0 0 -5.7626 -2.2758 0.8281 C 0 0 0 0 0 0 -4.2309 -2.0059 1.6091 S 0 0 0 0 0 0 -6.6082 -3.4282 1.2772 C 0 0 0 0 0 0 -7.2844 -4.1690 0.1171 C 0 0 0 0 0 0 -8.5536 -3.4704 -0.3990 C 0 0 0 0 0 0 -8.4885 -1.9323 -0.4207 C 0 0 0 0 0 0 -7.2200 -1.3530 -1.0683 C 0 0 0 0 0 0 -4.9193 0.5635 -1.3240 C 0 0 0 0 0 0 -4.9236 1.3890 -2.1349 N 0 0 0 0 0 0 0.1557 1.1241 2.5607 N 0 0 0 0 0 0 1.1965 0.3981 3.0578 C 0 0 0 0 0 0 1.8965 -0.4454 2.4987 O 0 0 0 0 0 0 1.3794 0.8285 4.4660 C 0 0 0 0 0 0 2.3225 0.4232 5.4249 C 0 0 0 0 0 0 2.2359 1.0257 6.7037 C 0 0 0 0 0 0 1.2337 1.9929 6.9861 C 0 0 0 0 0 0 0.2974 2.3774 5.9955 C 0 0 0 0 0 0 0.4142 1.7605 4.7388 C 0 0 0 0 0 0 -0.3907 1.9299 3.5066 C 0 0 0 0 0 0 -1.3662 2.6741 3.3967 O 0 0 0 0 0 0 1.1276 2.7740 -0.2020 H 0 0 0 0 0 0 2.1955 1.8429 0.8413 H 0 0 0 0 0 0 2.2415 1.5963 -0.8857 H 0 0 0 0 0 0 0.9850 -0.2627 0.2121 H 0 0 0 0 0 0 0.5042 0.4478 -2.1151 H 0 0 0 0 0 0 -0.8831 -0.2874 -1.3558 H 0 0 0 0 0 0 -0.8068 1.4681 -1.5401 H 0 0 0 0 0 0 -2.6881 0.9278 0.0804 H 0 0 0 0 0 0 -7.3477 -3.0939 2.0057 H 0 0 0 0 0 0 -5.9744 -4.1383 1.8103 H 0 0 0 0 0 0 -7.5604 -5.1726 0.4430 H 0 0 0 0 0 0 -6.5667 -4.3096 -0.6927 H 0 0 0 0 0 0 -9.4007 -3.7650 0.2221 H 0 0 0 0 0 0 -8.7772 -3.8444 -1.3990 H 0 0 0 0 0 0 -8.6076 -1.5245 0.5841 H 0 0 0 0 0 0 -9.3563 -1.5782 -0.9788 H 0 0 0 0 0 0 -7.4621 -0.3287 -1.3533 H 0 0 0 0 0 0 -7.0155 -1.8741 -2.0044 H 0 0 0 0 0 0 3.0747 -0.3172 5.1904 H 0 0 0 0 0 0 2.9391 0.7443 7.4746 H 0 0 0 0 0 0 1.1839 2.4385 7.9694 H 0 0 0 0 0 0 -0.4743 3.1088 6.1909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 3 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC01000363 > 4_S_21_6_2_5 > 24.2299 > 0.00010303 > 1 > 4_S_21_6_2_5 > 4_S_21_6_2_5 > ZINC01000363-401 $$$$ ZINC01000728 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 12.2280 4.8842 -4.2206 C 0 0 0 0 0 0 13.0689 3.8938 -3.4349 C 0 0 0 0 0 0 14.4761 3.9712 -3.5010 C 0 0 0 0 0 0 15.2735 3.0515 -2.7944 C 0 0 0 0 0 0 14.6669 2.0415 -2.0257 C 0 0 0 0 0 0 13.2638 1.9593 -1.9552 C 0 0 0 0 0 0 12.4554 2.8971 -2.6374 C 0 0 0 0 0 0 11.0634 2.7939 -2.5808 N 0 0 0 0 0 0 10.3648 3.0256 -1.5089 C 0 0 0 0 0 0 10.7875 3.5916 -0.2843 N 0 0 0 0 0 0 9.9332 3.4953 0.7559 C 0 0 0 0 0 0 10.1602 3.9292 1.8862 O 0 0 0 0 0 0 8.5950 2.8496 0.4306 C 0 0 2 0 0 0 8.6140 1.8635 0.8964 H 0 0 0 0 0 0 8.6073 2.6369 -1.3484 S 0 0 0 0 0 0 7.3915 3.6873 0.9237 C 0 0 0 0 0 0 6.1153 2.8625 1.0852 C 0 0 0 0 0 0 6.1882 1.7106 1.5056 O 0 0 0 0 0 0 4.9729 3.4831 0.7484 N 0 0 0 0 0 0 3.6296 3.0218 0.7612 C 0 0 0 0 0 0 3.2257 1.7386 1.1986 C 0 0 0 0 0 0 1.8675 1.3737 1.1738 C 0 0 0 0 0 0 0.8896 2.2856 0.7120 C 0 0 0 0 0 0 1.2994 3.5614 0.2794 C 0 0 0 0 0 0 2.6640 3.9424 0.2989 C 0 0 0 0 0 0 3.1254 5.1789 -0.1124 O 0 0 0 0 0 0 2.1762 6.1251 -0.5838 C 0 0 0 0 0 0 -0.4596 2.0123 0.6536 O 0 0 0 0 0 0 -0.9034 0.7330 1.0822 C 0 0 0 0 0 0 11.9951 4.4263 -0.1699 C 0 0 0 0 0 0 11.6050 5.4720 -3.5466 H 0 0 0 0 0 0 12.8486 5.5709 -4.7960 H 0 0 0 0 0 0 11.5763 4.3541 -4.9157 H 0 0 0 0 0 0 14.9526 4.7334 -4.1002 H 0 0 0 0 0 0 16.3506 3.1141 -2.8518 H 0 0 0 0 0 0 15.2769 1.3258 -1.4943 H 0 0 0 0 0 0 12.8091 1.1728 -1.3708 H 0 0 0 0 0 0 7.2229 4.5312 0.2541 H 0 0 0 0 0 0 7.6017 4.1133 1.9058 H 0 0 0 0 0 0 5.0545 4.4333 0.4180 H 0 0 0 0 0 0 3.9348 1.0108 1.5603 H 0 0 0 0 0 0 1.6049 0.3848 1.5165 H 0 0 0 0 0 0 0.5321 4.2357 -0.0669 H 0 0 0 0 0 0 1.4511 6.3823 0.1896 H 0 0 0 0 0 0 2.6921 7.0420 -0.8683 H 0 0 0 0 0 0 1.6498 5.7569 -1.4655 H 0 0 0 0 0 0 -1.9863 0.6731 0.9745 H 0 0 0 0 0 0 -0.4677 -0.0635 0.4774 H 0 0 0 0 0 0 -0.6670 0.5603 2.1331 H 0 0 0 0 0 0 12.1538 5.0286 -1.0637 H 0 0 0 0 0 0 11.9396 5.1368 0.6563 H 0 0 0 0 0 0 12.8767 3.8099 0.0024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 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 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 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 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 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01000728 > 13_R_15_11_16_14 > -2.52195 > 0.000107909 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC01000728-402 $$$$ ZINC01001944 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -10.1648 1.9112 -0.2510 C 0 0 0 0 0 0 -8.6633 1.6253 -0.1633 C 0 0 0 0 0 0 -8.0641 2.5680 0.7093 O 0 0 0 0 0 0 -6.7454 2.5025 0.9672 C 0 0 0 0 0 0 -6.0265 1.6456 0.4465 O 0 0 0 0 0 0 -6.2595 3.5615 1.8748 C 0 0 0 0 0 0 -7.0752 4.3009 2.8190 C 0 0 0 0 0 0 -6.3569 5.2632 3.4944 C 0 0 0 0 0 0 -4.6875 5.2666 3.0100 S 0 0 0 0 0 0 -4.9238 3.9390 1.8971 C 0 0 0 0 0 0 -3.9103 3.4058 1.1558 N 0 0 0 0 0 0 -2.5880 3.6395 1.1793 C 0 0 0 0 0 0 -2.0184 4.4245 1.9366 O 0 0 0 0 0 0 -1.7680 2.8250 0.1683 C 0 0 1 0 0 0 -1.3532 3.5037 -0.5785 H 0 0 0 0 0 0 -0.6407 1.9942 0.8065 C 0 0 0 0 0 0 -0.9484 0.5651 0.3867 C 0 0 0 0 0 0 -1.8202 0.7549 -0.8468 C 0 0 0 0 0 0 -2.6117 1.8747 -0.4898 O 0 0 0 0 0 0 -6.7470 6.2926 4.4898 C 0 0 0 0 0 0 -7.8756 6.7796 4.4600 O 0 0 0 0 0 0 -5.8145 6.5908 5.4121 N 0 0 0 0 0 0 -5.8452 7.5409 6.4693 C 0 0 0 0 0 0 -7.0501 8.0190 7.0390 C 0 0 0 0 0 0 -7.0209 8.9420 8.1011 C 0 0 0 0 0 0 -5.7898 9.3911 8.6110 C 0 0 0 0 0 0 -4.5870 8.9134 8.0597 C 0 0 0 0 0 0 -4.6068 7.9887 6.9941 C 0 0 0 0 0 0 -3.2888 7.4953 6.4193 C 0 0 0 0 0 0 -8.5455 4.0697 3.0805 C 0 0 0 0 0 0 -10.6565 1.2018 -0.9167 H 0 0 0 0 0 0 -10.6368 1.8334 0.7287 H 0 0 0 0 0 0 -10.3508 2.9145 -0.6350 H 0 0 0 0 0 0 -8.2074 1.6935 -1.1522 H 0 0 0 0 0 0 -8.4939 0.6138 0.2089 H 0 0 0 0 0 0 -4.1578 2.6733 0.4965 H 0 0 0 0 0 0 -0.5941 2.0887 1.8929 H 0 0 0 0 0 0 0.3225 2.3163 0.4099 H 0 0 0 0 0 0 -1.5230 0.0640 1.1670 H 0 0 0 0 0 0 -0.0543 -0.0269 0.1894 H 0 0 0 0 0 0 -1.2165 0.9912 -1.7249 H 0 0 0 0 0 0 -2.4335 -0.1184 -1.0708 H 0 0 0 0 0 0 -4.9289 6.1329 5.2724 H 0 0 0 0 0 0 -8.0122 7.6847 6.6814 H 0 0 0 0 0 0 -7.9469 9.3023 8.5247 H 0 0 0 0 0 0 -5.7684 10.0999 9.4262 H 0 0 0 0 0 0 -3.6473 9.2639 8.4613 H 0 0 0 0 0 0 -3.2345 7.7057 5.3505 H 0 0 0 0 0 0 -2.4387 7.9838 6.8962 H 0 0 0 0 0 0 -3.1839 6.4206 6.5700 H 0 0 0 0 0 0 -8.8688 4.4717 4.0402 H 0 0 0 0 0 0 -9.1606 4.5374 2.3115 H 0 0 0 0 0 0 -8.7898 3.0082 3.1103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 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 20 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 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 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 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 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01001944 > 14_R_19_12_16_15 > 32.7055 > 5.69371e-05 > 1 > 14_R_19_12_16_15 > 14_R_19_12_16_15 > ZINC01001944-403 $$$$ ZINC01003661 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.7230 -1.9321 -2.0772 C 0 0 0 0 0 0 1.7440 -1.6889 -0.5525 C 0 0 0 0 0 0 3.0092 -2.3641 0.0123 C 0 0 0 0 0 0 0.4935 -2.3621 0.0467 C 0 0 0 0 0 0 1.7501 -0.1941 -0.1835 C 0 0 0 0 0 0 1.7372 0.8295 -1.1613 C 0 0 0 0 0 0 1.7430 2.1861 -0.7843 C 0 0 0 0 0 0 1.7616 2.5616 0.5716 C 0 0 0 0 0 0 1.7747 1.5446 1.5554 C 0 0 0 0 0 0 1.7690 0.1882 1.1777 C 0 0 0 0 0 0 1.7658 3.9111 0.8474 O 0 0 0 0 0 0 1.7749 4.3170 2.2165 C 0 0 0 0 0 0 1.7717 5.8452 2.3006 C 0 0 0 0 0 0 1.8683 6.3914 3.3977 O 0 0 0 0 0 0 1.6756 6.4965 1.1291 N 0 0 0 0 0 0 1.6530 7.8913 0.8661 C 0 0 0 0 0 0 1.9849 8.3106 -0.4412 C 0 0 0 0 0 0 1.9721 9.6792 -0.7765 C 0 0 0 0 0 0 1.6189 10.6334 0.1961 C 0 0 0 0 0 0 1.2621 10.2276 1.4955 C 0 0 0 0 0 0 1.2785 8.8593 1.8313 C 0 0 0 0 0 0 1.6145 12.3763 -0.2273 S 0 0 0 0 0 0 1.5237 12.5022 -1.6893 O 0 0 0 0 0 0 0.6686 13.0722 0.6570 O 0 0 0 0 0 0 3.2003 12.8882 0.2245 N 0 0 0 0 0 0 3.5640 13.0586 1.6336 C 0 0 0 0 0 0 4.9945 12.5251 1.7392 C 0 0 0 0 0 0 5.5645 12.7426 0.3399 C 0 0 0 0 0 0 4.3636 12.5050 -0.5774 C 0 0 0 0 0 0 2.5999 -1.5056 -2.5658 H 0 0 0 0 0 0 1.7190 -2.9979 -2.3080 H 0 0 0 0 0 0 0.8336 -1.5044 -2.5416 H 0 0 0 0 0 0 3.0576 -2.3049 1.0995 H 0 0 0 0 0 0 3.0488 -3.4215 -0.2513 H 0 0 0 0 0 0 3.9124 -1.8948 -0.3795 H 0 0 0 0 0 0 -0.4193 -1.8914 -0.3205 H 0 0 0 0 0 0 0.4451 -3.4194 -0.2158 H 0 0 0 0 0 0 0.4749 -2.3028 1.1347 H 0 0 0 0 0 0 1.7223 0.6038 -2.2158 H 0 0 0 0 0 0 1.7324 2.9485 -1.5490 H 0 0 0 0 0 0 1.7894 1.7736 2.6098 H 0 0 0 0 0 0 1.7792 -0.5636 1.9525 H 0 0 0 0 0 0 0.8935 3.9401 2.7374 H 0 0 0 0 0 0 2.6656 3.9432 2.7237 H 0 0 0 0 0 0 1.6749 5.8741 0.3328 H 0 0 0 0 0 0 2.2585 7.5883 -1.1968 H 0 0 0 0 0 0 2.2289 10.0053 -1.7740 H 0 0 0 0 0 0 0.9727 10.9685 2.2263 H 0 0 0 0 0 0 0.9902 8.5743 2.8325 H 0 0 0 0 0 0 3.5128 14.1197 1.8813 H 0 0 0 0 0 0 2.8763 12.5283 2.2929 H 0 0 0 0 0 0 4.9742 11.4587 1.9691 H 0 0 0 0 0 0 5.5741 13.0247 2.5162 H 0 0 0 0 0 0 6.4052 12.0854 0.1155 H 0 0 0 0 0 0 5.9072 13.7733 0.2367 H 0 0 0 0 0 0 4.2883 11.4515 -0.8479 H 0 0 0 0 0 0 4.4069 13.0899 -1.4974 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC01003661 > 6.31044 > 0.000107395 > 1 > ZINC01003661-404 $$$$ ZINC01004500 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.8192 -1.8563 0.5981 C 0 0 0 0 0 0 -3.4614 -1.2025 0.3366 C 0 0 0 0 0 0 -2.5409 -2.2199 -0.0260 O 0 0 0 0 0 0 -1.2375 -1.8666 -0.3124 C 0 0 0 0 0 0 -0.7556 -0.5339 -0.2671 C 0 0 0 0 0 0 0.5872 -0.2247 -0.5714 C 0 0 0 0 0 0 1.4577 -1.2804 -0.9172 C 0 0 0 0 0 0 0.9934 -2.6069 -0.9673 C 0 0 0 0 0 0 -0.3557 -2.9121 -0.6661 C 0 0 0 0 0 0 -0.8753 -4.1899 -0.6960 O 0 0 0 0 0 0 -0.0152 -5.2627 -1.0466 C 0 0 0 0 0 0 1.0131 1.1884 -0.4788 C 0 0 0 0 0 0 2.2585 1.7081 -0.4227 C 0 0 0 0 0 0 2.5518 3.1360 -0.3541 C 0 0 0 0 0 0 1.7590 4.0770 -0.3524 O 0 0 0 0 0 0 3.8672 3.2050 -0.2937 O 0 0 0 0 0 0 4.3772 1.9376 -0.3168 C 0 0 0 0 0 0 3.4732 1.0493 -0.3914 N 0 0 0 0 0 0 5.8297 1.6418 -0.2599 C 0 0 0 0 0 0 6.2968 0.3089 -0.2569 C 0 0 0 0 0 0 7.6784 0.0401 -0.2015 C 0 0 0 0 0 0 8.6140 1.0949 -0.1410 C 0 0 0 0 0 0 8.1435 2.4305 -0.1564 C 0 0 0 0 0 0 6.7619 2.7001 -0.2114 C 0 0 0 0 0 0 9.9911 0.7414 -0.1020 N 0 0 0 0 0 0 11.0527 1.4856 0.2537 C 0 0 0 0 0 0 10.9989 2.6500 0.6385 O 0 0 0 0 0 0 12.4048 0.7900 0.1771 C 0 0 0 0 0 0 -4.7495 -2.5877 1.4034 H 0 0 0 0 0 0 -5.5641 -1.1129 0.8814 H 0 0 0 0 0 0 -5.1796 -2.3726 -0.2918 H 0 0 0 0 0 0 -3.1241 -0.6861 1.2366 H 0 0 0 0 0 0 -3.5562 -0.4700 -0.4665 H 0 0 0 0 0 0 -1.4119 0.2769 0.0064 H 0 0 0 0 0 0 2.4906 -1.0938 -1.1639 H 0 0 0 0 0 0 1.6979 -3.3756 -1.2424 H 0 0 0 0 0 0 0.3800 -5.1432 -2.0563 H 0 0 0 0 0 0 0.8115 -5.3578 -0.3414 H 0 0 0 0 0 0 -0.5778 -6.1958 -1.0219 H 0 0 0 0 0 0 0.2003 1.9022 -0.4873 H 0 0 0 0 0 0 5.5965 -0.5138 -0.2953 H 0 0 0 0 0 0 8.0090 -0.9883 -0.1983 H 0 0 0 0 0 0 8.8236 3.2690 -0.1329 H 0 0 0 0 0 0 6.4291 3.7283 -0.2179 H 0 0 0 0 0 0 10.1997 -0.2163 -0.3323 H 0 0 0 0 0 0 12.6004 0.4397 -0.8362 H 0 0 0 0 0 0 13.2017 1.4802 0.4563 H 0 0 0 0 0 0 12.4384 -0.0593 0.8593 H 0 0 0 0 0 0 1 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 12 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 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 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 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01004500 > 22.4804 > 5.72531e-05 > 1 > ZINC01004500-405 $$$$ ZINC01007136 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7137 6.1635 -0.7600 C 0 0 0 0 0 0 -4.4645 5.3115 -0.9968 C 0 0 0 0 0 0 -3.3221 6.0930 -0.7011 O 0 0 0 0 0 0 -2.0951 5.6223 -0.9844 C 0 0 0 0 0 0 -1.8867 4.5049 -1.4617 O 0 0 0 0 0 0 -1.0059 6.5865 -0.6565 C 0 0 0 0 0 0 -1.1050 7.9354 -0.8130 C 0 0 0 0 0 0 -0.0193 8.7561 -0.4846 N 0 0 0 0 0 0 1.1232 8.2972 -0.0881 C 0 0 0 0 0 0 1.3780 6.9295 0.0623 N 0 0 0 0 0 0 0.2740 5.9570 -0.0983 C 0 0 1 0 0 0 0.6176 5.2667 -0.8713 H 0 0 0 0 0 0 0.0249 5.1385 1.1714 C 0 0 0 0 0 0 -0.3578 5.7893 2.3644 C 0 0 0 0 0 0 -0.5929 5.0414 3.5323 C 0 0 0 0 0 0 -0.4457 3.6436 3.5075 C 0 0 0 0 0 0 -0.0659 2.9738 2.3286 C 0 0 0 0 0 0 0.1685 3.7338 1.1563 C 0 0 0 0 0 0 0.0486 1.6010 2.4087 O 0 0 0 0 0 0 0.4457 0.9009 1.2386 C 0 0 0 0 0 0 -0.6703 2.9062 4.6285 O 0 0 0 0 0 0 2.6206 6.5833 0.4594 C 0 0 0 0 0 0 3.0212 5.4272 0.5885 O 0 0 0 0 0 0 3.5537 7.7518 0.7263 C 0 0 0 0 0 0 2.6078 9.2257 0.3530 S 0 0 0 0 0 0 -2.2377 8.6481 -1.4376 C 0 0 0 0 0 0 -2.6320 8.3569 -2.7620 C 0 0 0 0 0 0 -3.7173 9.0428 -3.3416 C 0 0 0 0 0 0 -4.4039 10.0272 -2.6040 C 0 0 0 0 0 0 -4.0019 10.3305 -1.2884 C 0 0 0 0 0 0 -2.9170 9.6450 -0.7071 C 0 0 0 0 0 0 -6.6184 5.5990 -0.9850 H 0 0 0 0 0 0 -5.7715 6.4922 0.2778 H 0 0 0 0 0 0 -5.7044 7.0519 -1.3925 H 0 0 0 0 0 0 -4.4321 4.9773 -2.0350 H 0 0 0 0 0 0 -4.4789 4.4236 -0.3632 H 0 0 0 0 0 0 -0.4782 6.8627 2.3872 H 0 0 0 0 0 0 -0.8874 5.5357 4.4463 H 0 0 0 0 0 0 0.4602 3.2581 0.2328 H 0 0 0 0 0 0 0.4991 -0.1656 1.4569 H 0 0 0 0 0 0 1.4334 1.2179 0.9005 H 0 0 0 0 0 0 -0.2738 1.0361 0.4298 H 0 0 0 0 0 0 -0.5141 1.9968 4.4112 H 0 0 0 0 0 0 4.4349 7.6878 0.0885 H 0 0 0 0 0 0 3.8691 7.7514 1.7694 H 0 0 0 0 0 0 -2.1056 7.6064 -3.3335 H 0 0 0 0 0 0 -4.0210 8.8158 -4.3532 H 0 0 0 0 0 0 -5.2351 10.5546 -3.0495 H 0 0 0 0 0 0 -4.5232 11.0904 -0.7248 H 0 0 0 0 0 0 -2.6063 9.8792 0.3007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 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 9 25 1 0 0 0 9 10 1 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 26 31 2 0 0 0 26 27 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 30 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC01007136 > 11_S_10_6_13_12 > 10.3103 > 8.33643e-05 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC01007136-406 $$$$ ZINC01019737 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.6333 3.8066 -3.7173 C 0 0 0 0 0 0 5.6918 4.2566 -2.7202 C 0 0 0 0 0 0 6.8093 3.4289 -2.5371 C 0 0 0 0 0 0 7.8410 3.7847 -1.6548 C 0 0 0 0 0 0 7.7706 5.0047 -0.9308 C 0 0 0 0 0 0 6.6232 5.8490 -1.0843 C 0 0 0 0 0 0 5.5771 5.4641 -1.9844 C 0 0 0 0 0 0 4.3406 6.3402 -2.2015 C 0 0 0 0 0 0 6.4172 7.3986 -0.1130 S 0 0 0 0 0 0 5.9038 8.4666 -0.9805 O 0 0 0 0 0 0 7.5654 7.6689 0.7613 O 0 0 0 0 0 0 5.1389 6.9913 0.9452 N 0 0 1 0 0 0 5.4156 6.0963 2.0724 C 0 0 0 0 0 0 4.4362 4.9350 2.1806 C 0 0 0 0 0 0 3.9419 4.6590 3.2704 O 0 0 0 0 0 0 4.1954 4.2821 1.0308 N 0 0 0 0 0 0 3.3663 3.1565 0.7854 C 0 0 0 0 0 0 2.2624 2.8132 1.5992 C 0 0 0 0 0 0 1.4595 1.7031 1.2767 C 0 0 0 0 0 0 1.7543 0.9409 0.1326 C 0 0 0 0 0 0 2.8548 1.2646 -0.7102 C 0 0 0 0 0 0 3.6438 2.3793 -0.3585 C 0 0 0 0 0 0 3.0354 0.4372 -1.8151 N 0 0 0 0 0 0 2.0973 -0.5173 -1.8264 C 0 0 0 0 0 0 0.9245 -0.4759 -0.5023 S 0 0 0 0 0 0 2.0463 -1.5523 -2.8959 C 0 0 0 0 0 0 8.9352 5.3855 -0.0183 C 0 0 0 0 0 0 9.0142 2.8248 -1.5231 C 0 0 0 0 0 0 3.6941 3.5802 -3.2115 H 0 0 0 0 0 0 4.4540 4.5792 -4.4655 H 0 0 0 0 0 0 4.9399 2.9052 -4.2490 H 0 0 0 0 0 0 6.8803 2.5040 -3.0930 H 0 0 0 0 0 0 4.5987 7.2005 -2.8199 H 0 0 0 0 0 0 3.5191 5.8261 -2.6946 H 0 0 0 0 0 0 3.9204 6.7053 -1.2680 H 0 0 0 0 0 0 4.6642 7.8409 1.2449 H 0 0 0 0 0 0 5.4008 6.6750 2.9968 H 0 0 0 0 0 0 6.4197 5.6800 1.9893 H 0 0 0 0 0 0 4.7128 4.6365 0.2409 H 0 0 0 0 0 0 2.0165 3.3961 2.4773 H 0 0 0 0 0 0 0.6191 1.4377 1.9006 H 0 0 0 0 0 0 4.4832 2.6091 -0.9927 H 0 0 0 0 0 0 2.9905 -2.0955 -2.9349 H 0 0 0 0 0 0 1.2422 -2.2620 -2.7011 H 0 0 0 0 0 0 1.8712 -1.0809 -3.8629 H 0 0 0 0 0 0 8.6146 5.4253 1.0221 H 0 0 0 0 0 0 9.7796 4.7022 -0.0521 H 0 0 0 0 0 0 9.3363 6.3573 -0.3069 H 0 0 0 0 0 0 9.1493 2.5195 -0.4851 H 0 0 0 0 0 0 8.8600 1.9182 -2.1090 H 0 0 0 0 0 0 9.9336 3.2906 -1.8790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 27 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 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 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 2 0 0 0 24 25 1 0 0 0 24 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 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01019737 > -14.5265 > 9.53419e-05 > 1 > 12_R_9_13_36 > 12_R_9_13_36 > ZINC01019737-407 $$$$ ZINC01019741 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -12.9693 3.8091 0.6961 C 0 0 0 0 0 0 -11.9183 3.4580 -0.3753 C 0 0 0 0 0 0 -12.3663 4.1079 -1.7024 C 0 0 0 0 0 0 -11.8929 1.9313 -0.5867 C 0 0 0 0 0 0 -10.5304 3.9365 0.0895 C 0 0 0 0 0 0 -9.9871 3.4244 1.2937 C 0 0 0 0 0 0 -8.7216 3.8395 1.7524 C 0 0 0 0 0 0 -7.9862 4.7780 1.0087 C 0 0 0 0 0 0 -8.5023 5.2980 -0.1914 C 0 0 0 0 0 0 -9.7689 4.8802 -0.6471 C 0 0 0 0 0 0 -6.3639 5.2731 1.5817 S 0 0 0 0 0 0 -6.4797 5.7981 2.9483 O 0 0 0 0 0 0 -5.6975 6.0494 0.5257 O 0 0 0 0 0 0 -5.5371 3.7802 1.7010 N 0 0 1 0 0 0 -5.2299 3.0553 0.4729 C 0 0 0 0 0 0 -3.7651 2.6782 0.4211 C 0 0 0 0 0 0 -3.3615 1.3393 0.5976 C 0 0 0 0 0 0 -1.9932 1.0052 0.5635 C 0 0 0 0 0 0 -1.0181 2.0012 0.3403 C 0 0 0 0 0 0 -1.4269 3.3467 0.1976 C 0 0 0 0 0 0 -2.7944 3.6822 0.2295 C 0 0 0 0 0 0 0.4377 1.6243 0.3366 C 0 0 0 0 0 0 0.9015 1.0185 1.3023 O 0 0 0 0 0 0 1.1814 1.9404 -0.7494 N 0 0 0 0 0 0 0.6902 2.4625 -2.0284 C 0 0 0 0 0 0 1.9220 2.6204 -2.9232 C 0 0 0 0 0 0 2.9375 1.6476 -2.3414 C 0 0 0 0 0 0 2.6040 1.6134 -0.8496 C 0 0 0 0 0 0 -12.9968 4.8836 0.8819 H 0 0 0 0 0 0 -13.9702 3.5049 0.3881 H 0 0 0 0 0 0 -12.7672 3.3198 1.6488 H 0 0 0 0 0 0 -11.6805 3.8753 -2.5180 H 0 0 0 0 0 0 -13.3509 3.7500 -2.0056 H 0 0 0 0 0 0 -12.4373 5.1929 -1.6168 H 0 0 0 0 0 0 -11.6623 1.3914 0.3315 H 0 0 0 0 0 0 -12.8565 1.5618 -0.9393 H 0 0 0 0 0 0 -11.1437 1.6497 -1.3275 H 0 0 0 0 0 0 -10.5401 2.7058 1.8803 H 0 0 0 0 0 0 -8.3071 3.4485 2.6704 H 0 0 0 0 0 0 -7.9250 6.0160 -0.7558 H 0 0 0 0 0 0 -10.1324 5.3046 -1.5700 H 0 0 0 0 0 0 -4.6990 3.9102 2.2650 H 0 0 0 0 0 0 -5.4684 3.6637 -0.4013 H 0 0 0 0 0 0 -5.8600 2.1672 0.4153 H 0 0 0 0 0 0 -4.0951 0.5647 0.7696 H 0 0 0 0 0 0 -1.6863 -0.0209 0.7122 H 0 0 0 0 0 0 -0.6917 4.1292 0.0755 H 0 0 0 0 0 0 -3.0993 4.7144 0.1172 H 0 0 0 0 0 0 -0.0098 1.7448 -2.4598 H 0 0 0 0 0 0 0.1744 3.4164 -1.9279 H 0 0 0 0 0 0 2.3055 3.6388 -2.8423 H 0 0 0 0 0 0 1.7078 2.4300 -3.9757 H 0 0 0 0 0 0 3.9694 1.9416 -2.5377 H 0 0 0 0 0 0 2.7859 0.6571 -2.7733 H 0 0 0 0 0 0 3.1743 2.3671 -0.3048 H 0 0 0 0 0 0 2.8393 0.6398 -0.4150 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC01019741 > 15.8776 > 7.89791e-05 > 1 > 14_R_11_15_42 > 14_R_11_15_42 > ZINC01019741-408 $$$$ ZINC01019742 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -13.1541 2.9293 0.5198 C 0 0 0 0 0 0 -12.0633 2.7294 -0.5508 C 0 0 0 0 0 0 -12.5247 3.4576 -1.8319 C 0 0 0 0 0 0 -11.9409 1.2292 -0.8833 C 0 0 0 0 0 0 -10.7163 3.2498 -0.0160 C 0 0 0 0 0 0 -10.1659 2.6743 1.1559 C 0 0 0 0 0 0 -8.9370 3.1249 1.6766 C 0 0 0 0 0 0 -8.2463 4.1629 1.0285 C 0 0 0 0 0 0 -8.7701 4.7476 -0.1380 C 0 0 0 0 0 0 -9.9999 4.2940 -0.6560 C 0 0 0 0 0 0 -6.6684 4.7051 1.6781 S 0 0 0 0 0 0 -6.8421 5.1109 3.0786 O 0 0 0 0 0 0 -6.0295 5.6012 0.7031 O 0 0 0 0 0 0 -5.7547 3.2588 1.6994 N 0 0 1 0 0 0 -5.3772 2.6570 0.4253 C 0 0 0 0 0 0 -3.8858 2.4047 0.3684 C 0 0 0 0 0 0 -3.3759 1.0927 0.4417 C 0 0 0 0 0 0 -1.9848 0.8736 0.4043 C 0 0 0 0 0 0 -1.0919 1.9603 0.2812 C 0 0 0 0 0 0 -1.6082 3.2763 0.2407 C 0 0 0 0 0 0 -2.9987 3.4963 0.2755 C 0 0 0 0 0 0 0.3914 1.7081 0.2762 C 0 0 0 0 0 0 0.8688 0.9880 1.1526 O 0 0 0 0 0 0 1.1481 2.2897 -0.6857 N 0 0 0 0 0 0 2.6153 2.2414 -0.6469 C 0 0 0 0 0 0 3.1432 1.4274 -1.8376 C 0 0 0 0 0 0 2.6655 2.0038 -3.0467 O 0 0 0 0 0 0 1.2462 1.9984 -3.1283 C 0 0 0 0 0 0 0.6493 2.8122 -1.9671 C 0 0 0 0 0 0 -13.2506 3.9815 0.7904 H 0 0 0 0 0 0 -14.1285 2.5923 0.1645 H 0 0 0 0 0 0 -12.9408 2.3768 1.4348 H 0 0 0 0 0 0 -11.8105 3.3333 -2.6469 H 0 0 0 0 0 0 -13.4797 3.0679 -2.1863 H 0 0 0 0 0 0 -12.6634 4.5259 -1.6613 H 0 0 0 0 0 0 -11.6954 0.6309 -0.0061 H 0 0 0 0 0 0 -12.8733 0.8333 -1.2873 H 0 0 0 0 0 0 -11.1619 1.0537 -1.6261 H 0 0 0 0 0 0 -10.6851 1.8788 1.6695 H 0 0 0 0 0 0 -8.5172 2.6857 2.5701 H 0 0 0 0 0 0 -8.2272 5.5423 -0.6290 H 0 0 0 0 0 0 -10.3710 4.7699 -1.5503 H 0 0 0 0 0 0 -4.9373 3.3954 2.2915 H 0 0 0 0 0 0 -5.6575 3.3080 -0.4047 H 0 0 0 0 0 0 -5.9313 1.7272 0.2921 H 0 0 0 0 0 0 -4.0457 0.2500 0.5372 H 0 0 0 0 0 0 -1.5972 -0.1335 0.4751 H 0 0 0 0 0 0 -0.9378 4.1224 0.1855 H 0 0 0 0 0 0 -3.3862 4.5061 0.2400 H 0 0 0 0 0 0 2.9999 3.2606 -0.6975 H 0 0 0 0 0 0 3.0017 1.8234 0.2843 H 0 0 0 0 0 0 2.8344 0.3830 -1.7659 H 0 0 0 0 0 0 4.2334 1.4377 -1.8475 H 0 0 0 0 0 0 0.8749 0.9722 -3.1146 H 0 0 0 0 0 0 0.9466 2.4307 -4.0834 H 0 0 0 0 0 0 -0.4354 2.7823 -2.0604 H 0 0 0 0 0 0 0.9381 3.8599 -2.0574 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC01019742 > -1.53855 > 7.11351e-05 > 1 > 14_R_11_15_43 > 14_R_11_15_43 > ZINC01019742-409 $$$$ ZINC01026912 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.6892 1.2353 0.8112 C 0 0 0 0 0 0 -1.3942 1.6600 2.1017 C 0 0 0 0 0 0 -0.6180 1.2409 3.2113 O 0 0 0 0 0 0 -1.0567 1.4779 4.4577 C 0 0 0 0 0 0 -2.1153 2.0578 4.7080 O 0 0 0 0 0 0 -0.1236 0.9599 5.4879 C 0 0 0 0 0 0 -0.1671 1.2195 6.8018 C 0 0 0 0 0 0 0.9827 0.5999 7.4263 C 0 0 0 0 0 0 1.2988 0.6984 8.6108 O 0 0 0 0 0 0 1.6828 -0.0577 6.4643 N 0 0 0 0 0 0 1.0548 0.0841 5.1443 C 0 0 1 0 0 0 1.7078 0.6257 4.4593 H 0 0 0 0 0 0 0.6499 -1.2946 4.5732 C 0 0 0 0 0 0 2.9150 -0.7708 6.6505 C 0 0 0 0 0 0 3.8642 -0.8327 5.6000 C 0 0 0 0 0 0 5.0714 -1.5406 5.7610 C 0 0 0 0 0 0 5.3473 -2.2017 6.9703 C 0 0 0 0 0 0 4.4134 -2.1564 8.0195 C 0 0 0 0 0 0 3.2055 -1.4494 7.8613 C 0 0 0 0 0 0 6.5072 -2.8822 7.1213 F 0 0 0 0 0 0 -1.1668 2.0411 7.6075 C 0 0 0 0 0 0 -2.4302 1.2839 8.0054 C 0 0 0 0 0 0 -2.4577 0.6830 9.0749 O 0 0 0 0 0 0 -3.4313 1.3067 7.1102 N 0 0 0 0 0 0 -4.7161 0.7033 7.1628 C 0 0 0 0 0 0 -5.4395 0.6319 5.9547 C 0 0 0 0 0 0 -6.7261 0.0604 5.9193 C 0 0 0 0 0 0 -7.3176 -0.4472 7.1016 C 0 0 0 0 0 0 -6.5959 -0.3652 8.3078 C 0 0 0 0 0 0 -5.3096 0.2057 8.3463 C 0 0 0 0 0 0 -8.5683 -1.0215 7.1601 O 0 0 0 0 0 0 -9.3191 -1.1173 5.9589 C 0 0 0 0 0 0 -0.5689 0.1526 0.7679 H 0 0 0 0 0 0 0.3001 1.6874 0.7374 H 0 0 0 0 0 0 -1.2630 1.5430 -0.0630 H 0 0 0 0 0 0 -1.5200 2.7435 2.1249 H 0 0 0 0 0 0 -2.3878 1.2118 2.1522 H 0 0 0 0 0 0 0.1458 -1.2050 3.6113 H 0 0 0 0 0 0 1.5199 -1.9321 4.4145 H 0 0 0 0 0 0 -0.0224 -1.8239 5.2500 H 0 0 0 0 0 0 3.6906 -0.3343 4.6590 H 0 0 0 0 0 0 5.7918 -1.5790 4.9576 H 0 0 0 0 0 0 4.6247 -2.6676 8.9469 H 0 0 0 0 0 0 2.5059 -1.4473 8.6850 H 0 0 0 0 0 0 -0.6878 2.3993 8.5204 H 0 0 0 0 0 0 -1.4353 2.9429 7.0578 H 0 0 0 0 0 0 -3.2032 1.7735 6.2394 H 0 0 0 0 0 0 -5.0098 1.0135 5.0398 H 0 0 0 0 0 0 -7.2393 0.0246 4.9712 H 0 0 0 0 0 0 -7.0364 -0.7439 9.2183 H 0 0 0 0 0 0 -4.8030 0.2547 9.2983 H 0 0 0 0 0 0 -10.2767 -1.5926 6.1707 H 0 0 0 0 0 0 -9.5259 -0.1323 5.5386 H 0 0 0 0 0 0 -8.8053 -1.7283 5.2155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01026912 > 11_S_10_6_13_12 > 10.2213 > 0.00012221 > 1 > 11_S_10_6_13_12 > 11_S_10_6_13_12 > ZINC01026912-410 $$$$ ZINC01027590 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.9561 2.9816 2.2017 C 0 0 0 0 0 0 4.0724 1.9137 1.5912 C 0 0 0 0 0 0 3.1946 2.2397 0.5351 C 0 0 0 0 0 0 2.3746 1.2450 -0.0344 C 0 0 0 0 0 0 2.4352 -0.0751 0.4567 C 0 0 0 0 0 0 3.3053 -0.4046 1.5131 C 0 0 0 0 0 0 4.1239 0.5914 2.0820 C 0 0 0 0 0 0 1.4181 -1.3640 -0.2654 S 0 0 0 0 0 0 2.1840 -2.6187 -0.2797 O 0 0 0 0 0 0 0.0878 -1.3044 0.3535 O 0 0 0 0 0 0 1.2185 -0.8838 -1.8961 N 0 0 1 0 0 0 2.3320 -1.0101 -2.7457 N 0 0 0 0 0 0 2.2828 -1.9160 -3.7269 C 0 0 0 0 0 0 1.2371 -2.5316 -3.9461 O 0 0 0 0 0 0 3.5150 -2.0693 -4.5816 C 0 0 0 0 0 0 3.4744 -2.5663 -5.9354 C 0 0 0 0 0 0 4.7194 -2.6543 -6.5114 C 0 0 0 0 0 0 5.9809 -2.1447 -5.4337 S 0 0 0 0 0 0 4.8164 -1.8001 -4.1895 C 0 0 0 0 0 0 5.1684 -1.2896 -2.9213 N 0 0 0 0 0 0 5.3924 0.0499 -2.6341 C 0 0 0 0 0 0 5.6962 0.1376 -1.3056 C 0 0 0 0 0 0 5.6640 -1.1745 -0.7627 C 0 0 0 0 0 0 5.3296 -2.0388 -1.7654 C 0 0 0 0 0 0 5.1423 -3.5217 -1.7428 C 0 0 0 0 0 0 5.2933 1.1156 -3.6775 C 0 0 0 0 0 0 5.0136 -3.1345 -7.8947 C 0 0 0 0 0 0 3.8237 -3.8993 -8.4962 C 0 0 0 0 0 0 2.4951 -3.1760 -8.2107 C 0 0 0 0 0 0 2.2408 -2.9885 -6.7002 C 0 0 0 0 0 0 4.4630 3.4305 3.0643 H 0 0 0 0 0 0 5.9058 2.5584 2.5304 H 0 0 0 0 0 0 5.1728 3.7705 1.4808 H 0 0 0 0 0 0 3.1455 3.2514 0.1586 H 0 0 0 0 0 0 1.6989 1.4917 -0.8394 H 0 0 0 0 0 0 3.3423 -1.4229 1.8724 H 0 0 0 0 0 0 4.7926 0.3340 2.8909 H 0 0 0 0 0 0 0.4850 -1.4737 -2.2997 H 0 0 0 0 0 0 3.2148 -0.6106 -2.4429 H 0 0 0 0 0 0 5.9226 1.0502 -0.7723 H 0 0 0 0 0 0 5.8593 -1.4557 0.2623 H 0 0 0 0 0 0 5.3931 -3.9303 -0.7640 H 0 0 0 0 0 0 4.1066 -3.7880 -1.9551 H 0 0 0 0 0 0 5.7781 -4.0084 -2.4826 H 0 0 0 0 0 0 4.3117 1.1126 -4.1517 H 0 0 0 0 0 0 5.4521 2.1024 -3.2424 H 0 0 0 0 0 0 6.0451 0.9685 -4.4535 H 0 0 0 0 0 0 5.2470 -2.2741 -8.5227 H 0 0 0 0 0 0 5.9025 -3.7665 -7.8951 H 0 0 0 0 0 0 3.9684 -4.0428 -9.5674 H 0 0 0 0 0 0 3.7785 -4.8957 -8.0541 H 0 0 0 0 0 0 2.5303 -2.1949 -8.6861 H 0 0 0 0 0 0 1.6590 -3.7066 -8.6673 H 0 0 0 0 0 0 1.8716 -3.9279 -6.2863 H 0 0 0 0 0 0 1.4349 -2.2661 -6.5671 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 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 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC01027590 > -15.4666 > 4.6883e-05 > 1 > 11_R_8_12_38 > 11_R_8_12_38 > ZINC01027590-411 $$$$ ZINC01027603 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9492 2.9162 -1.8699 C 0 0 0 0 0 0 -0.1378 1.7740 -1.2937 C 0 0 0 0 0 0 -0.7641 0.5459 -0.9903 C 0 0 0 0 0 0 -0.0113 -0.5151 -0.4486 C 0 0 0 0 0 0 1.3652 -0.3416 -0.2088 C 0 0 0 0 0 0 1.9974 0.8811 -0.5086 C 0 0 0 0 0 0 1.2426 1.9408 -1.0503 C 0 0 0 0 0 0 2.3209 -1.7088 0.4429 S 0 0 0 0 0 0 3.7484 -1.3608 0.3711 O 0 0 0 0 0 0 1.7059 -2.1658 1.6951 O 0 0 0 0 0 0 2.0578 -2.9336 -0.7197 N 0 0 1 0 0 0 2.7686 -2.7975 -1.9213 N 0 0 0 0 0 0 3.7454 -3.6714 -2.1701 C 0 0 0 0 0 0 3.8873 -4.7042 -1.5173 O 0 0 0 0 0 0 4.6945 -3.2637 -3.2541 C 0 0 0 0 0 0 5.4500 -2.0847 -3.0835 C 0 0 0 0 0 0 6.3706 -1.6574 -4.0710 C 0 0 0 0 0 0 6.5343 -2.4219 -5.2486 C 0 0 0 0 0 0 5.7776 -3.6067 -5.4183 C 0 0 0 0 0 0 4.8647 -4.0284 -4.4328 C 0 0 0 0 0 0 4.1093 -5.1960 -4.6862 N 0 0 0 0 0 0 2.8785 -5.2314 -5.3290 C 0 0 0 0 0 0 2.4838 -6.5383 -5.3871 C 0 0 0 0 0 0 3.4927 -7.3278 -4.7729 C 0 0 0 0 0 0 4.4852 -6.4893 -4.3502 C 0 0 0 0 0 0 5.7680 -6.7866 -3.6428 C 0 0 0 0 0 0 2.2018 -3.9955 -5.8267 C 0 0 0 0 0 0 7.4390 -1.9548 -6.1798 O 0 0 0 0 0 0 7.6683 -2.7285 -7.3478 C 0 0 0 0 0 0 7.1320 -0.5134 -3.9540 O 0 0 0 0 0 0 7.1113 0.1921 -2.7219 C 0 0 0 0 0 0 -1.3545 3.5324 -1.0669 H 0 0 0 0 0 0 -0.3340 3.5489 -2.5105 H 0 0 0 0 0 0 -1.7808 2.5422 -2.4681 H 0 0 0 0 0 0 -1.8220 0.4132 -1.1684 H 0 0 0 0 0 0 -0.4786 -1.4602 -0.2119 H 0 0 0 0 0 0 3.0541 1.0020 -0.3185 H 0 0 0 0 0 0 1.7266 2.8811 -1.2744 H 0 0 0 0 0 0 2.3418 -3.8300 -0.3117 H 0 0 0 0 0 0 2.7098 -1.9126 -2.4007 H 0 0 0 0 0 0 5.3168 -1.5260 -2.1687 H 0 0 0 0 0 0 5.8699 -4.2147 -6.3049 H 0 0 0 0 0 0 1.5634 -6.8949 -5.8266 H 0 0 0 0 0 0 3.4898 -8.4015 -4.6510 H 0 0 0 0 0 0 5.7879 -6.3161 -2.6595 H 0 0 0 0 0 0 5.8937 -7.8597 -3.4998 H 0 0 0 0 0 0 6.6228 -6.4215 -4.2120 H 0 0 0 0 0 0 2.8440 -3.4501 -6.5185 H 0 0 0 0 0 0 1.2798 -4.2432 -6.3529 H 0 0 0 0 0 0 1.9469 -3.3322 -5.0005 H 0 0 0 0 0 0 8.0399 -3.7240 -7.1009 H 0 0 0 0 0 0 6.7638 -2.8179 -7.9508 H 0 0 0 0 0 0 8.4246 -2.2378 -7.9603 H 0 0 0 0 0 0 7.4116 -0.4463 -1.8897 H 0 0 0 0 0 0 7.8174 1.0209 -2.7715 H 0 0 0 0 0 0 6.1253 0.6121 -2.5193 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 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 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01027603 > -9.53156 > 7.32805e-05 > 1 > 11_R_8_12_39 > 11_R_8_12_39 > ZINC01027603-412 $$$$ ZINC01029343 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.9968 -3.2562 -1.0630 C 0 0 0 0 0 0 -7.0555 -3.4363 0.1442 C 0 0 0 0 0 0 -6.6936 -4.9345 0.2381 C 0 0 0 0 0 0 -7.8024 -3.0535 1.4372 C 0 0 0 0 0 0 -5.8225 -2.5300 -0.0258 C 0 0 0 0 0 0 -5.9966 -1.1295 -0.1203 C 0 0 0 0 0 0 -4.8935 -0.2691 -0.2783 C 0 0 0 0 0 0 -3.5842 -0.7876 -0.3342 C 0 0 0 0 0 0 -3.4003 -2.1870 -0.2601 C 0 0 0 0 0 0 -4.5057 -3.0461 -0.1029 C 0 0 0 0 0 0 -2.4201 0.1440 -0.5119 C 0 0 0 0 0 0 -2.5386 1.1647 -1.1888 O 0 0 0 0 0 0 -1.3127 -0.2239 0.1542 N 0 0 0 0 0 0 -0.0674 0.3965 0.1364 C 0 0 0 0 0 0 0.9566 -0.3788 0.0578 N 0 0 0 0 0 0 2.2544 0.1525 0.0614 C 0 0 0 0 0 0 3.2833 -0.8058 -0.0555 C 0 0 0 0 0 0 4.6501 -0.4410 -0.0693 C 0 0 0 0 0 0 4.9986 0.9203 0.0370 C 0 0 0 0 0 0 3.9747 1.8890 0.1547 C 0 0 0 0 0 0 2.6058 1.5314 0.1692 C 0 0 0 0 0 0 1.6247 2.6526 0.3019 C 0 0 0 0 0 0 1.9440 3.8384 0.4051 O 0 0 0 0 0 0 -0.1118 2.1975 0.3217 S 0 0 0 0 0 0 6.3439 1.2260 0.0195 O 0 0 0 0 0 0 6.7341 2.5880 0.1083 C 0 0 0 0 0 0 5.6851 -1.3471 -0.1818 O 0 0 0 0 0 0 5.3701 -2.7246 -0.3139 C 0 0 0 0 0 0 -7.4887 -3.5012 -1.9965 H 0 0 0 0 0 0 -8.8721 -3.9021 -0.9869 H 0 0 0 0 0 0 -8.3621 -2.2332 -1.1513 H 0 0 0 0 0 0 -6.0456 -5.1401 1.0909 H 0 0 0 0 0 0 -7.5854 -5.5499 0.3620 H 0 0 0 0 0 0 -6.1906 -5.2852 -0.6639 H 0 0 0 0 0 0 -8.1640 -2.0256 1.4152 H 0 0 0 0 0 0 -8.6704 -3.6929 1.6009 H 0 0 0 0 0 0 -7.1539 -3.1517 2.3086 H 0 0 0 0 0 0 -6.9859 -0.6988 -0.0770 H 0 0 0 0 0 0 -5.0539 0.7975 -0.3566 H 0 0 0 0 0 0 -2.4142 -2.6211 -0.3388 H 0 0 0 0 0 0 -4.3132 -4.1064 -0.0519 H 0 0 0 0 0 0 -1.3661 -1.1293 0.5878 H 0 0 0 0 0 0 2.9952 -1.8425 -0.1364 H 0 0 0 0 0 0 4.2316 2.9341 0.2368 H 0 0 0 0 0 0 6.3426 3.1707 -0.7266 H 0 0 0 0 0 0 6.4090 3.0357 1.0484 H 0 0 0 0 0 0 7.8215 2.6522 0.0725 H 0 0 0 0 0 0 4.7789 -2.9144 -1.2107 H 0 0 0 0 0 0 6.2937 -3.2964 -0.4018 H 0 0 0 0 0 0 4.8346 -3.0967 0.5604 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 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 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01029343 > 0.680813 > 7.91591e-05 > 1 > ZINC01029343-413 $$$$ ZINC01029367 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.3575 4.9994 1.7330 C 0 0 0 0 0 0 -7.4229 5.2623 2.9032 C 0 0 0 0 0 0 -6.7369 6.4915 2.9485 C 0 0 0 0 0 0 -5.8607 6.7753 4.0082 C 0 0 0 0 0 0 -5.6607 5.8376 5.0396 C 0 0 0 0 0 0 -6.3472 4.5921 5.0185 C 0 0 0 0 0 0 -7.2307 4.3069 3.9363 C 0 0 0 0 0 0 -7.9093 3.0647 3.9018 C 0 0 0 0 0 0 -7.7226 2.1125 4.9190 C 0 0 0 0 0 0 -6.8555 2.3911 5.9870 C 0 0 0 0 0 0 -6.1751 3.6206 6.0358 C 0 0 0 0 0 0 -4.4738 6.2931 6.3247 S 0 0 0 0 0 0 -5.0599 6.0783 7.6552 O 0 0 0 0 0 0 -3.8261 7.5679 5.9812 O 0 0 0 0 0 0 -3.2307 5.1047 6.1924 N 0 0 0 0 0 0 -2.7076 4.5647 5.0794 C 0 0 0 0 0 0 -2.5435 5.3221 3.9060 C 0 0 0 0 0 0 -2.0171 4.7204 2.7525 C 0 0 0 0 0 0 -1.6403 3.3596 2.7466 C 0 0 0 0 0 0 -1.7914 2.5815 3.9352 C 0 0 0 0 0 0 -2.3213 3.2119 5.0893 C 0 0 0 0 0 0 -1.4432 1.1236 4.0345 C 0 0 0 0 0 0 -0.5724 0.5511 3.3771 O 0 0 0 0 0 0 -2.1919 0.4794 4.9555 O 0 0 0 0 0 0 -1.9941 -0.9083 5.1630 C 0 0 0 0 0 0 -1.1667 2.8602 1.5861 N 0 0 0 0 0 0 -1.9348 2.9322 0.3446 C 0 0 0 0 0 0 -1.5487 1.7935 -0.6182 C 0 0 0 0 0 0 -0.1450 1.8158 -0.8555 O 0 0 0 0 0 0 0.5839 1.6060 0.3506 C 0 0 0 0 0 0 0.2720 2.7304 1.3575 C 0 0 0 0 0 0 -8.0325 4.1219 1.1733 H 0 0 0 0 0 0 -9.3754 4.8327 2.0866 H 0 0 0 0 0 0 -8.3819 5.8423 1.0418 H 0 0 0 0 0 0 -6.8753 7.2264 2.1683 H 0 0 0 0 0 0 -5.3346 7.7185 4.0302 H 0 0 0 0 0 0 -8.5847 2.8178 3.0972 H 0 0 0 0 0 0 -8.2482 1.1692 4.8803 H 0 0 0 0 0 0 -6.7140 1.6634 6.7732 H 0 0 0 0 0 0 -5.5243 3.7942 6.8774 H 0 0 0 0 0 0 -3.1066 4.5887 7.0471 H 0 0 0 0 0 0 -2.8102 6.3686 3.8787 H 0 0 0 0 0 0 -1.8967 5.3201 1.8625 H 0 0 0 0 0 0 -2.4454 2.6457 6.0007 H 0 0 0 0 0 0 -2.6774 -1.2710 5.9306 H 0 0 0 0 0 0 -2.1822 -1.4684 4.2461 H 0 0 0 0 0 0 -0.9735 -1.1106 5.4908 H 0 0 0 0 0 0 -1.7508 3.8943 -0.1352 H 0 0 0 0 0 0 -3.0024 2.8844 0.5642 H 0 0 0 0 0 0 -2.0711 1.9122 -1.5675 H 0 0 0 0 0 0 -1.8460 0.8255 -0.2111 H 0 0 0 0 0 0 0.3392 0.6294 0.7713 H 0 0 0 0 0 0 1.6500 1.5928 0.1240 H 0 0 0 0 0 0 0.7916 2.5407 2.2976 H 0 0 0 0 0 0 0.6535 3.6787 0.9771 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 40 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 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 26 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01029367 > 31.6552 > 5.95376e-05 > 1 > ZINC01029367-414 $$$$ ZINC01029685 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.4063 11.6774 2.3897 C 0 0 0 0 0 0 -0.2254 11.5702 0.8683 C 0 0 0 0 0 0 1.0262 12.3210 0.3900 C 0 0 0 0 0 0 -0.2143 10.1186 0.4090 C 0 0 0 0 0 0 -1.2189 9.6435 -0.4590 C 0 0 0 0 0 0 -1.2166 8.3029 -0.8900 C 0 0 0 0 0 0 -0.2008 7.4153 -0.4614 C 0 0 0 0 0 0 0.7974 7.8920 0.4144 C 0 0 0 0 0 0 0.7936 9.2327 0.8443 C 0 0 0 0 0 0 -0.1325 6.0459 -0.8361 N 0 0 0 0 0 0 -0.7669 5.3822 -1.8188 C 0 0 0 0 0 0 -1.5601 5.8891 -2.6072 O 0 0 0 0 0 0 -0.4569 3.8901 -1.9420 C 0 0 0 0 0 0 1.0607 3.3530 -1.0776 S 0 0 0 0 0 0 1.0450 1.6410 -1.5253 C 0 0 0 0 0 0 0.0562 1.0229 -2.1620 N 0 0 0 0 0 0 0.4634 -0.3003 -2.2360 N 0 0 0 0 0 0 1.6242 -0.4725 -1.6737 N 0 0 0 0 0 0 2.0102 0.7498 -1.2433 N 0 0 0 0 0 0 3.2080 1.0251 -0.5423 C 0 0 0 0 0 0 4.0895 2.0416 -0.9673 C 0 0 0 0 0 0 5.2824 2.2882 -0.2608 C 0 0 0 0 0 0 5.6268 1.5206 0.8777 C 0 0 0 0 0 0 4.7433 0.4918 1.2835 C 0 0 0 0 0 0 3.5499 0.2423 0.5786 C 0 0 0 0 0 0 6.7758 1.7625 1.5595 N 0 0 0 0 0 0 7.0338 1.2288 2.8954 C 0 0 0 0 0 0 7.8670 2.5690 1.0167 C 0 0 0 0 0 0 0.4237 11.2209 2.9290 H 0 0 0 0 0 0 -0.4725 12.7189 2.7051 H 0 0 0 0 0 0 -1.3225 11.1789 2.7081 H 0 0 0 0 0 0 -1.0866 12.0570 0.4078 H 0 0 0 0 0 0 1.1159 12.2741 -0.6959 H 0 0 0 0 0 0 0.9844 13.3736 0.6709 H 0 0 0 0 0 0 1.9375 11.9013 0.8160 H 0 0 0 0 0 0 -2.0027 10.3033 -0.8013 H 0 0 0 0 0 0 -2.0112 7.9802 -1.5454 H 0 0 0 0 0 0 1.5806 7.2350 0.7628 H 0 0 0 0 0 0 1.5693 9.5789 1.5112 H 0 0 0 0 0 0 0.5291 5.4792 -0.3268 H 0 0 0 0 0 0 -0.3701 3.6452 -3.0014 H 0 0 0 0 0 0 -1.3114 3.3336 -1.5555 H 0 0 0 0 0 0 3.8584 2.6380 -1.8378 H 0 0 0 0 0 0 5.9235 3.0839 -0.6080 H 0 0 0 0 0 0 4.9712 -0.1330 2.1334 H 0 0 0 0 0 0 2.8954 -0.5549 0.9009 H 0 0 0 0 0 0 7.3129 0.1759 2.8385 H 0 0 0 0 0 0 7.8393 1.7628 3.4012 H 0 0 0 0 0 0 6.1491 1.3175 3.5275 H 0 0 0 0 0 0 7.6269 3.6309 1.0828 H 0 0 0 0 0 0 8.8039 2.4029 1.5501 H 0 0 0 0 0 0 8.0503 2.3210 -0.0297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 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 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01029685 > 6.81714 > 9.07005e-05 > 1 > ZINC01029685-415 $$$$ ZINC01030132 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.7854 1.3917 -0.1351 C 0 0 0 0 0 0 -9.4810 1.8045 0.3776 N 0 0 0 0 0 0 -9.4443 3.1679 0.9013 C 0 0 0 0 0 0 -8.3939 0.9889 0.3684 C 0 0 0 0 0 0 -8.3765 -0.1940 -0.4070 C 0 0 0 0 0 0 -7.2491 -1.0376 -0.4158 C 0 0 0 0 0 0 -6.1079 -0.7269 0.3498 C 0 0 0 0 0 0 -6.1189 0.4519 1.1255 C 0 0 0 0 0 0 -7.2458 1.2963 1.1354 C 0 0 0 0 0 0 -4.9487 -1.6342 0.2800 C 0 0 0 0 0 0 -3.6355 -1.3317 0.3747 C 0 0 0 0 0 0 -2.5983 -2.3521 0.3280 C 0 0 0 0 0 0 -2.7783 -3.5635 0.2263 O 0 0 0 0 0 0 -1.3745 -1.8325 0.4104 N 0 0 0 0 0 0 -1.2237 -0.4752 0.5147 C 0 0 0 0 0 0 -0.0347 0.0213 0.5990 N 0 0 0 0 0 0 -0.1011 1.4366 0.7000 N 0 0 0 0 0 0 1.0357 1.9970 0.7714 C 0 0 0 0 0 0 1.3006 3.4584 0.8827 C 0 0 0 0 0 0 2.6538 3.8580 0.9613 C 0 0 0 0 0 0 3.0141 5.2127 1.0682 C 0 0 0 0 0 0 2.0149 6.2102 1.0993 C 0 0 0 0 0 0 0.6657 5.8191 1.0211 C 0 0 0 0 0 0 0.2841 4.4559 0.9122 C 0 0 0 0 0 0 -1.0401 4.0680 0.8352 O 0 0 0 0 0 0 -2.0556 5.0601 0.8290 C 0 0 0 0 0 0 2.2688 7.5605 1.2024 O 0 0 0 0 0 0 3.6216 7.9855 1.2822 C 0 0 0 0 0 0 -2.8762 0.2598 0.5003 S 0 0 0 0 0 0 -11.0269 0.3790 0.1906 H 0 0 0 0 0 0 -11.5887 2.0391 0.2186 H 0 0 0 0 0 0 -10.7908 1.4137 -1.2256 H 0 0 0 0 0 0 -8.5422 3.6853 0.5720 H 0 0 0 0 0 0 -10.2934 3.7613 0.5599 H 0 0 0 0 0 0 -9.4575 3.1577 1.9919 H 0 0 0 0 0 0 -9.2213 -0.4696 -1.0186 H 0 0 0 0 0 0 -7.2642 -1.9286 -1.0264 H 0 0 0 0 0 0 -5.2750 0.7143 1.7437 H 0 0 0 0 0 0 -7.2128 2.1778 1.7563 H 0 0 0 0 0 0 -5.2076 -2.6810 0.1897 H 0 0 0 0 0 0 -0.5701 -2.4347 0.3922 H 0 0 0 0 0 0 1.9377 1.3765 0.7526 H 0 0 0 0 0 0 3.4391 3.1161 0.9400 H 0 0 0 0 0 0 4.0634 5.4589 1.1249 H 0 0 0 0 0 0 -0.0699 6.6073 1.0485 H 0 0 0 0 0 0 -2.0553 5.6377 1.7543 H 0 0 0 0 0 0 -1.9510 5.7341 -0.0222 H 0 0 0 0 0 0 -3.0277 4.5743 0.7455 H 0 0 0 0 0 0 4.1158 7.5791 2.1657 H 0 0 0 0 0 0 4.1821 7.7015 0.3906 H 0 0 0 0 0 0 3.6531 9.0723 1.3584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 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 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01030132 > 7.84981 > 0.000100809 > 1 > ZINC01030132-416 $$$$ ZINC01032612 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.1127 -1.2854 -5.2126 C 0 0 0 0 0 0 8.6669 0.1784 -5.1630 C 0 0 0 0 0 0 7.3528 0.2433 -4.6387 O 0 0 0 0 0 0 6.7590 1.4445 -4.4691 C 0 0 0 0 0 0 7.3262 2.5064 -4.7311 O 0 0 0 0 0 0 5.3765 1.3152 -3.9021 C 0 0 0 0 0 0 5.1289 0.2264 -3.0305 C 0 0 0 0 0 0 3.8674 0.0240 -2.4372 C 0 0 0 0 0 0 2.8160 0.9048 -2.7437 C 0 0 0 0 0 0 3.0355 1.9845 -3.6148 C 0 0 0 0 0 0 4.3030 2.2086 -4.1958 C 0 0 0 0 0 0 4.4182 3.2628 -5.0318 N 0 0 0 0 0 0 4.9535 4.5327 -4.5392 C 0 0 0 0 0 0 5.6756 5.3187 -5.6469 C 0 0 0 0 0 0 4.7811 5.4933 -6.8809 C 0 0 0 0 0 0 4.2906 4.1196 -7.3562 C 0 0 0 0 0 0 3.5751 3.3688 -6.2225 C 0 0 0 0 0 0 3.6397 -0.9930 -1.5876 N 0 0 0 0 0 0 4.7445 -1.8456 -0.5735 S 0 0 0 0 0 0 5.6125 -2.6163 -1.4759 O 0 0 0 0 0 0 3.8917 -2.5055 0.4247 O 0 0 0 0 0 0 5.6849 -0.5424 0.2206 C 0 0 0 0 0 0 5.0734 0.2366 1.2219 C 0 0 0 0 0 0 5.7985 1.2787 1.8347 C 0 0 0 0 0 0 7.1285 1.5356 1.4429 C 0 0 0 0 0 0 7.7377 0.7513 0.4419 C 0 0 0 0 0 0 7.0154 -0.2925 -0.1708 C 0 0 0 0 0 0 8.4512 -1.8744 -5.8484 H 0 0 0 0 0 0 10.1235 -1.3704 -5.6113 H 0 0 0 0 0 0 9.1057 -1.7314 -4.2177 H 0 0 0 0 0 0 8.6880 0.6152 -6.1625 H 0 0 0 0 0 0 9.3464 0.7576 -4.5359 H 0 0 0 0 0 0 5.9261 -0.4680 -2.8135 H 0 0 0 0 0 0 1.8357 0.7702 -2.3113 H 0 0 0 0 0 0 2.2173 2.6546 -3.8330 H 0 0 0 0 0 0 4.1310 5.1266 -4.1388 H 0 0 0 0 0 0 5.6391 4.3542 -3.7092 H 0 0 0 0 0 0 6.5869 4.7907 -5.9305 H 0 0 0 0 0 0 5.9907 6.2911 -5.2679 H 0 0 0 0 0 0 5.3296 5.9965 -7.6774 H 0 0 0 0 0 0 3.9283 6.1262 -6.6334 H 0 0 0 0 0 0 5.1390 3.5277 -7.7030 H 0 0 0 0 0 0 3.6216 4.2328 -8.2097 H 0 0 0 0 0 0 3.2922 2.3720 -6.5650 H 0 0 0 0 0 0 2.6512 3.8860 -5.9603 H 0 0 0 0 0 0 2.6801 -1.1747 -1.3452 H 0 0 0 0 0 0 4.0535 0.0275 1.5102 H 0 0 0 0 0 0 5.3352 1.8802 2.6037 H 0 0 0 0 0 0 7.6836 2.3357 1.9125 H 0 0 0 0 0 0 8.7576 0.9498 0.1445 H 0 0 0 0 0 0 7.4719 -0.9003 -0.9389 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 18 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01032612 > 6.65393 > 8.31277e-05 > 1 > ZINC01032612-417 $$$$ ZINC01033872 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.3528 3.5633 -10.6018 C 0 0 0 0 0 0 -7.4862 2.7738 -9.9303 C 0 0 0 0 0 0 -7.6972 1.4051 -10.5944 C 0 0 0 0 0 0 -7.2581 2.6368 -8.4311 C 0 0 0 0 0 0 -8.1697 3.2108 -7.5213 C 0 0 0 0 0 0 -7.9679 3.0887 -6.1330 C 0 0 0 0 0 0 -6.8476 2.3830 -5.6319 C 0 0 0 0 0 0 -5.9341 1.8164 -6.5458 C 0 0 0 0 0 0 -6.1375 1.9394 -7.9334 C 0 0 0 0 0 0 -6.5604 2.2207 -4.2490 N 0 0 0 0 0 0 -7.3127 2.4779 -3.1643 C 0 0 0 0 0 0 -8.4571 2.9221 -3.1949 O 0 0 0 0 0 0 -6.6776 2.1758 -1.8061 C 0 0 0 0 0 0 -4.9725 1.5218 -1.8819 S 0 0 0 0 0 0 -4.6721 1.3225 -0.1531 C 0 0 0 0 0 0 -5.5411 1.6194 0.8242 N 0 0 0 0 0 0 -4.9130 1.2960 2.0230 N 0 0 0 0 0 0 -3.7156 0.8308 1.6757 C 0 0 0 0 0 0 -3.5259 0.8346 0.3499 N 0 0 0 0 0 0 -2.3790 0.4106 -0.3594 C 0 0 0 0 0 0 -1.6179 1.3413 -1.0991 C 0 0 0 0 0 0 -0.4763 0.9162 -1.8049 C 0 0 0 0 0 0 -0.0846 -0.4356 -1.7739 C 0 0 0 0 0 0 -0.8586 -1.3776 -1.0465 C 0 0 0 0 0 0 -1.9930 -0.9468 -0.3327 C 0 0 0 0 0 0 -0.5192 -2.7111 -1.0155 O 0 0 0 0 0 0 0.4066 -3.1068 -2.0218 C 0 0 0 0 0 0 1.5574 -2.0908 -2.0896 C 0 0 0 0 0 0 1.0443 -0.8163 -2.4618 O 0 0 0 0 0 0 -2.7497 0.3931 2.5190 O 0 0 0 0 0 0 -5.3946 3.0516 -10.5114 H 0 0 0 0 0 0 -6.5510 3.7087 -11.6640 H 0 0 0 0 0 0 -6.2456 4.5498 -10.1495 H 0 0 0 0 0 0 -8.4046 3.3451 -10.0749 H 0 0 0 0 0 0 -8.5338 0.8761 -10.1365 H 0 0 0 0 0 0 -7.9187 1.5134 -11.6563 H 0 0 0 0 0 0 -6.8151 0.7711 -10.5037 H 0 0 0 0 0 0 -9.0328 3.7521 -7.8802 H 0 0 0 0 0 0 -8.6874 3.5521 -5.4756 H 0 0 0 0 0 0 -5.0681 1.2770 -6.1915 H 0 0 0 0 0 0 -5.4280 1.4948 -8.6155 H 0 0 0 0 0 0 -5.6594 1.8238 -4.0259 H 0 0 0 0 0 0 -7.3144 1.4587 -1.2868 H 0 0 0 0 0 0 -6.6845 3.0934 -1.2167 H 0 0 0 0 0 0 -1.9037 2.3830 -1.1265 H 0 0 0 0 0 0 0.1094 1.6296 -2.3657 H 0 0 0 0 0 0 -2.5687 -1.6662 0.2309 H 0 0 0 0 0 0 0.7887 -4.0986 -1.7797 H 0 0 0 0 0 0 -0.1017 -3.1820 -2.9842 H 0 0 0 0 0 0 2.0686 -2.0187 -1.1285 H 0 0 0 0 0 0 2.2973 -2.4027 -2.8268 H 0 0 0 0 0 0 -3.0986 0.4976 3.3910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01033872 > 0.092642 > 9.52991e-05 > 1 > ZINC01033872-418 $$$$ ZINC01034243 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.2707 3.3851 -1.2566 C 0 0 0 0 0 0 2.4327 3.8762 -0.0598 C 0 0 0 0 0 0 2.2759 5.4066 -0.1925 C 0 0 0 0 0 0 3.1958 3.5948 1.2495 C 0 0 0 0 0 0 1.0836 3.1351 -0.0381 C 0 0 0 0 0 0 1.0628 1.7268 0.0793 C 0 0 0 0 0 0 -0.1539 1.0179 0.1020 C 0 0 0 0 0 0 -1.3945 1.6881 0.0087 C 0 0 0 0 0 0 -1.3703 3.0960 -0.1091 C 0 0 0 0 0 0 -0.1563 3.8107 -0.1324 C 0 0 0 0 0 0 -2.6763 0.9450 0.0323 C 0 0 0 0 0 0 -3.8746 1.5886 -0.0344 N 0 0 0 0 0 0 -4.7091 0.5516 0.0113 C 0 0 0 0 0 0 -4.0916 -0.6523 0.1118 O 0 0 0 0 0 0 -2.7159 -0.3789 0.1292 N 0 0 0 0 0 0 -6.1961 0.5940 -0.0396 C 0 0 0 0 0 0 -6.7450 0.9447 -1.7365 S 0 0 0 0 0 0 -8.4844 0.8360 -1.4828 C 0 0 0 0 0 0 -9.0682 0.7787 -0.2786 N 0 0 0 0 0 0 -10.4227 0.7071 -0.5189 N 0 0 0 0 0 0 -10.5302 0.7296 -1.8431 C 0 0 0 0 0 0 -9.3645 0.8152 -2.5033 N 0 0 0 0 0 0 -9.1264 0.8428 -3.9339 C 0 0 0 0 0 0 -8.9758 -0.5335 -4.4877 C 0 0 0 0 0 0 -9.8212 -1.3832 -5.1451 C 0 0 0 0 0 0 -9.0794 -2.5711 -5.3952 C 0 0 0 0 0 0 -7.8373 -2.3579 -4.8680 C 0 0 0 0 0 0 -7.7600 -1.1201 -4.3089 O 0 0 0 0 0 0 -11.6933 0.6776 -2.5356 O 0 0 0 0 0 0 2.7459 3.5532 -2.1979 H 0 0 0 0 0 0 4.2261 3.9074 -1.3161 H 0 0 0 0 0 0 3.4929 2.3200 -1.1942 H 0 0 0 0 0 0 1.7141 5.8280 0.6420 H 0 0 0 0 0 0 3.2461 5.9044 -0.2050 H 0 0 0 0 0 0 1.7670 5.6809 -1.1174 H 0 0 0 0 0 0 3.4161 2.5353 1.3781 H 0 0 0 0 0 0 4.1485 4.1245 1.2780 H 0 0 0 0 0 0 2.6170 3.9143 2.1170 H 0 0 0 0 0 0 1.9862 1.1722 0.1534 H 0 0 0 0 0 0 -0.1323 -0.0586 0.1926 H 0 0 0 0 0 0 -2.3012 3.6396 -0.1837 H 0 0 0 0 0 0 -0.2102 4.8841 -0.2245 H 0 0 0 0 0 0 -6.5968 -0.3633 0.2953 H 0 0 0 0 0 0 -6.5529 1.3671 0.6411 H 0 0 0 0 0 0 -9.9571 1.3552 -4.4195 H 0 0 0 0 0 0 -8.2348 1.4349 -4.1401 H 0 0 0 0 0 0 -10.8483 -1.1750 -5.4085 H 0 0 0 0 0 0 -9.4119 -3.4695 -5.8950 H 0 0 0 0 0 0 -6.9350 -2.9497 -4.8045 H 0 0 0 0 0 0 -12.3756 0.5820 -1.8881 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 11 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 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01034243 > -28.3629 > 8.41007e-05 > 1 > ZINC01034243-419 $$$$ ZINC01034529 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.3581 -0.3051 6.2284 C 0 0 0 0 0 0 0.7122 1.0067 5.8297 C 0 0 0 0 0 0 1.5012 2.1343 5.5108 C 0 0 0 0 0 0 0.8922 3.3543 5.1377 C 0 0 0 0 0 0 -0.5173 3.4689 5.0681 C 0 0 0 0 0 0 -1.2875 2.3372 5.3993 C 0 0 0 0 0 0 -0.6880 1.1378 5.7682 C 0 0 0 0 0 0 -1.7148 0.0820 6.0802 C 0 0 0 0 0 0 -3.0489 0.7200 5.6300 C 0 0 0 0 0 0 -2.7900 2.2317 5.4362 C 0 0 0 0 0 0 -1.1306 4.6467 4.7205 O 0 0 0 0 0 0 -0.7502 5.2348 3.5401 C 0 0 0 0 0 0 -1.2835 4.8074 2.3060 C 0 0 0 0 0 0 -0.8657 5.4773 1.1379 C 0 0 0 0 0 0 0.0655 6.5227 1.2560 C 0 0 0 0 0 0 0.5303 6.8709 2.5347 C 0 0 0 0 0 0 0.1330 6.2447 3.6575 N 0 0 0 0 0 0 -2.1833 3.8090 2.2805 N 0 0 0 0 0 0 -2.2414 2.4408 1.2394 S 0 0 0 0 0 0 -1.9933 2.9442 -0.1182 O 0 0 0 0 0 0 -3.4981 1.7665 1.5924 O 0 0 0 0 0 0 -0.8573 1.4307 1.7564 C 0 0 0 0 0 0 0.4534 1.9178 1.6228 C 0 0 0 0 0 0 1.5353 1.1203 2.0398 C 0 0 0 0 0 0 1.3098 -0.1725 2.5796 C 0 0 0 0 0 0 -0.0129 -0.6664 2.6860 C 0 0 0 0 0 0 -1.0968 0.1490 2.2809 C 0 0 0 0 0 0 -0.1752 -1.9342 3.2049 O 0 0 0 0 0 0 -1.4323 -2.5723 3.0322 C 0 0 0 0 0 0 2.3225 -1.0027 3.0121 O 0 0 0 0 0 0 3.6424 -0.4845 3.0678 C 0 0 0 0 0 0 1.0363 -1.1056 5.5618 H 0 0 0 0 0 0 2.4451 -0.2452 6.1767 H 0 0 0 0 0 0 1.0783 -0.5715 7.2476 H 0 0 0 0 0 0 2.5784 2.0725 5.5551 H 0 0 0 0 0 0 1.5139 4.2087 4.9122 H 0 0 0 0 0 0 -1.5028 -0.8511 5.5587 H 0 0 0 0 0 0 -1.7117 -0.1117 7.1533 H 0 0 0 0 0 0 -3.3156 0.2972 4.6604 H 0 0 0 0 0 0 -3.8767 0.5090 6.3074 H 0 0 0 0 0 0 -3.1628 2.8067 6.2847 H 0 0 0 0 0 0 -3.2600 2.6107 4.5300 H 0 0 0 0 0 0 -1.2543 5.2210 0.1645 H 0 0 0 0 0 0 0.4045 7.0593 0.3824 H 0 0 0 0 0 0 1.2397 7.6758 2.6593 H 0 0 0 0 0 0 -2.5229 3.5713 3.1996 H 0 0 0 0 0 0 0.6196 2.8996 1.2060 H 0 0 0 0 0 0 2.5302 1.5231 1.9345 H 0 0 0 0 0 0 -2.1193 -0.1835 2.3623 H 0 0 0 0 0 0 -1.3592 -3.6053 3.3719 H 0 0 0 0 0 0 -2.2135 -2.0889 3.6193 H 0 0 0 0 0 0 -1.7304 -2.5907 1.9829 H 0 0 0 0 0 0 4.3036 -1.2342 3.5019 H 0 0 0 0 0 0 4.0201 -0.2493 2.0720 H 0 0 0 0 0 0 3.6956 0.4053 3.6967 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 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 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01034529 > -41.8598 > 0.000132641 > 1 > ZINC01034529-420 $$$$ ZINC01034905 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.8958 0.1741 0.7869 C 0 0 0 0 0 0 -0.5210 -0.4539 -0.5584 C 0 0 0 0 0 0 -0.8407 0.4511 -1.6013 O 0 0 0 0 0 0 -0.5935 0.0946 -2.8794 C 0 0 0 0 0 0 -0.0920 -0.9776 -3.2121 O 0 0 0 0 0 0 -0.9857 1.1341 -3.8401 C 0 0 0 0 0 0 -0.9543 1.2206 -5.2145 C 0 0 0 0 0 0 -1.4856 2.5115 -5.5557 C 0 0 0 0 0 0 -1.8171 3.1744 -4.4017 C 0 0 0 0 0 0 -1.5107 2.3187 -3.3672 N 0 0 0 0 0 0 -1.6454 2.4978 -2.3803 H 0 0 0 0 0 0 -2.3980 4.5297 -4.1574 C 0 0 0 0 0 0 -1.6862 3.2334 -7.1651 S 0 0 0 0 0 0 -1.3013 2.2536 -8.1908 O 0 0 0 0 0 0 -2.9858 3.9169 -7.2221 O 0 0 0 0 0 0 -0.4903 4.4539 -7.1607 N 0 0 1 0 0 0 0.9154 4.0641 -7.1413 C 0 0 0 0 0 0 1.8750 4.9267 -7.8978 C 0 0 0 0 0 0 3.2837 4.8020 -7.9995 C 0 0 0 0 0 0 3.7480 5.7605 -8.7607 N 0 0 0 0 0 0 2.6329 6.4540 -9.1209 N 0 0 0 0 0 0 1.4771 5.9586 -8.6008 N 0 0 0 0 0 0 2.6727 7.5983 -9.9671 C 0 0 0 0 0 0 1.4811 8.2765 -10.3180 C 0 0 0 0 0 0 1.5204 9.4090 -11.1557 C 0 0 0 0 0 0 2.7521 9.8761 -11.6520 C 0 0 0 0 0 0 3.9443 9.2101 -11.3103 C 0 0 0 0 0 0 3.9046 8.0776 -10.4726 C 0 0 0 0 0 0 4.1705 3.7724 -7.3726 C 0 0 0 0 0 0 -0.4673 0.1762 -6.1936 C 0 0 0 0 0 0 -0.3495 1.1027 0.9530 H 0 0 0 0 0 0 -1.9622 0.3960 0.8332 H 0 0 0 0 0 0 -0.6603 -0.5030 1.6082 H 0 0 0 0 0 0 -1.0633 -1.3900 -0.7011 H 0 0 0 0 0 0 0.5450 -0.6854 -0.5823 H 0 0 0 0 0 0 -1.8329 5.2938 -4.6924 H 0 0 0 0 0 0 -3.4285 4.5747 -4.5115 H 0 0 0 0 0 0 -2.3924 4.7884 -3.0987 H 0 0 0 0 0 0 -0.6537 5.1249 -7.9106 H 0 0 0 0 0 0 1.2270 3.9961 -6.0990 H 0 0 0 0 0 0 1.0004 3.0485 -7.5292 H 0 0 0 0 0 0 0.5283 7.9292 -9.9458 H 0 0 0 0 0 0 0.6038 9.9178 -11.4173 H 0 0 0 0 0 0 2.7822 10.7444 -12.2950 H 0 0 0 0 0 0 4.8909 9.5663 -11.6905 H 0 0 0 0 0 0 4.8271 7.5759 -10.2191 H 0 0 0 0 0 0 3.8653 2.7658 -7.6583 H 0 0 0 0 0 0 5.2098 3.8989 -7.6777 H 0 0 0 0 0 0 4.1369 3.8356 -6.2852 H 0 0 0 0 0 0 -1.2781 -0.1138 -6.8625 H 0 0 0 0 0 0 0.3437 0.5776 -6.8009 H 0 0 0 0 0 0 -0.1033 -0.7243 -5.7028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 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 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 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 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 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01034905 > 1.83613 > 8.845e-05 > 1 > 16_R_13_17_39 > 16_R_13_17_39 > ZINC01034905-421 $$$$ ZINC01035584 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.6193 -2.0340 -5.4794 C 0 0 0 0 0 0 -2.2379 -1.6864 -4.0555 C 0 0 0 0 0 0 -1.8297 -2.6995 -3.1648 C 0 0 0 0 0 0 -1.4756 -2.3769 -1.8409 C 0 0 0 0 0 0 -1.5257 -1.0393 -1.3957 C 0 0 0 0 0 0 -1.9380 -0.0270 -2.2895 C 0 0 0 0 0 0 -2.2926 -0.3492 -3.6135 C 0 0 0 0 0 0 -1.1410 -0.6970 0.0353 C 0 0 0 0 0 0 0.0629 0.1276 0.0812 N 0 0 0 0 0 0 1.3929 -0.2880 0.0123 C 0 0 0 0 0 0 2.1661 0.8189 0.0497 C 0 0 0 0 0 0 1.3900 1.9659 0.1632 N 0 0 0 0 0 0 0.1517 1.4766 0.1734 C 0 0 0 0 0 0 -0.9808 2.2689 0.2592 N 0 0 0 0 0 0 -1.1289 3.7056 0.3798 C 0 0 0 0 0 0 -2.5570 4.1771 0.1858 C 0 0 0 0 0 0 -3.2202 3.9941 -1.0425 C 0 0 0 0 0 0 -4.5382 4.4618 -1.1749 C 0 0 0 0 0 0 -5.1363 5.1056 -0.0783 C 0 0 0 0 0 0 -4.5050 5.2966 1.0956 N 0 0 0 0 0 0 -3.2410 4.8486 1.2189 C 0 0 0 0 0 0 3.5701 0.6697 -0.0306 N 0 0 0 0 0 0 4.1359 -0.5708 -0.1681 C 0 0 0 0 0 0 5.3617 -0.6888 -0.2597 O 0 0 0 0 0 0 3.3123 -1.6770 -0.1954 N 0 0 0 0 0 0 1.9516 -1.6353 -0.0895 C 0 0 0 0 0 0 1.2226 -2.6288 -0.0613 O 0 0 0 0 0 0 3.9689 -2.9924 -0.3300 C 0 0 0 0 0 0 4.4175 1.8646 0.0139 C 0 0 0 0 0 0 -3.6846 -2.2578 -5.5393 H 0 0 0 0 0 0 -2.4028 -1.2056 -6.1545 H 0 0 0 0 0 0 -2.0647 -2.9052 -5.8292 H 0 0 0 0 0 0 -1.7837 -3.7283 -3.4920 H 0 0 0 0 0 0 -1.1570 -3.1635 -1.1711 H 0 0 0 0 0 0 -1.9785 1.0037 -1.9719 H 0 0 0 0 0 0 -2.6040 0.4346 -4.2890 H 0 0 0 0 0 0 -0.9849 -1.6001 0.6251 H 0 0 0 0 0 0 -1.9674 -0.1736 0.5153 H 0 0 0 0 0 0 -1.8554 1.7699 0.2840 H 0 0 0 0 0 0 -0.7608 4.0160 1.3590 H 0 0 0 0 0 0 -0.4893 4.1907 -0.3595 H 0 0 0 0 0 0 -2.7273 3.5012 -1.8680 H 0 0 0 0 0 0 -5.0822 4.3370 -2.0994 H 0 0 0 0 0 0 -6.1476 5.4786 -0.1463 H 0 0 0 0 0 0 -2.7658 5.0237 2.1731 H 0 0 0 0 0 0 4.6111 -3.0109 -1.2122 H 0 0 0 0 0 0 4.5955 -3.1903 0.5409 H 0 0 0 0 0 0 3.2836 -3.8352 -0.4300 H 0 0 0 0 0 0 5.1505 1.7852 0.8179 H 0 0 0 0 0 0 4.9582 1.9806 -0.9263 H 0 0 0 0 0 0 3.8471 2.7781 0.1816 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 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 11 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01035584 > -38.8263 > 6.28231e-05 > 1 > ZINC01035584-422 $$$$ ZINC01035879 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.5374 2.4580 10.0015 C 0 0 0 0 0 0 -8.6974 3.5891 8.9748 C 0 0 0 0 0 0 -7.8675 4.8242 9.3551 C 0 0 0 0 0 0 -8.3741 3.1125 7.5654 C 0 0 0 0 0 0 -9.3710 3.1249 6.5682 C 0 0 0 0 0 0 -9.0821 2.6851 5.2619 C 0 0 0 0 0 0 -7.7861 2.2199 4.9336 C 0 0 0 0 0 0 -6.7897 2.2157 5.9326 C 0 0 0 0 0 0 -7.0803 2.6557 7.2380 C 0 0 0 0 0 0 -7.4041 1.7689 3.6405 N 0 0 0 0 0 0 -8.1495 1.4917 2.5559 C 0 0 0 0 0 0 -9.3729 1.5837 2.5051 O 0 0 0 0 0 0 -7.3947 1.0175 1.3130 C 0 0 0 0 0 0 -5.5758 0.9705 1.4882 S 0 0 0 0 0 0 -5.1565 0.3881 -0.1244 C 0 0 0 0 0 0 -6.0328 0.0879 -1.0933 N 0 0 0 0 0 0 -5.2836 -0.3516 -2.1821 N 0 0 0 0 0 0 -4.0129 -0.2809 -1.7829 C 0 0 0 0 0 0 -3.8947 0.1729 -0.5317 N 0 0 0 0 0 0 -2.6913 0.3604 0.1801 C 0 0 0 0 0 0 -2.3343 1.6416 0.6525 C 0 0 0 0 0 0 -1.1299 1.8221 1.3590 C 0 0 0 0 0 0 -0.2748 0.7292 1.5959 C 0 0 0 0 0 0 -0.6174 -0.5548 1.0966 C 0 0 0 0 0 0 -1.8283 -0.7341 0.4011 C 0 0 0 0 0 0 0.2081 -1.6396 1.2852 O 0 0 0 0 0 0 1.5365 -1.3083 1.6759 C 0 0 0 0 0 0 1.4961 -0.2545 2.7935 C 0 0 0 0 0 0 0.8868 0.9350 2.3033 O 0 0 0 0 0 0 -7.5079 2.1041 10.0565 H 0 0 0 0 0 0 -8.8270 2.7889 10.9991 H 0 0 0 0 0 0 -9.1671 1.6062 9.7421 H 0 0 0 0 0 0 -9.7462 3.8901 8.9904 H 0 0 0 0 0 0 -8.0270 5.6339 8.6421 H 0 0 0 0 0 0 -8.1454 5.1958 10.3416 H 0 0 0 0 0 0 -6.8000 4.6043 9.3733 H 0 0 0 0 0 0 -10.3677 3.4736 6.7957 H 0 0 0 0 0 0 -9.8746 2.7212 4.5304 H 0 0 0 0 0 0 -5.7910 1.8706 5.7088 H 0 0 0 0 0 0 -6.3040 2.6406 7.9886 H 0 0 0 0 0 0 -6.4186 1.6001 3.5014 H 0 0 0 0 0 0 -7.6585 1.6751 0.4838 H 0 0 0 0 0 0 -7.7569 0.0212 1.0566 H 0 0 0 0 0 0 -3.1755 -0.5564 -2.4078 H 0 0 0 0 0 0 -2.9827 2.4892 0.4810 H 0 0 0 0 0 0 -0.8616 2.8008 1.7292 H 0 0 0 0 0 0 -2.0866 -1.7185 0.0388 H 0 0 0 0 0 0 2.0382 -2.2117 2.0230 H 0 0 0 0 0 0 2.0950 -0.9389 0.8146 H 0 0 0 0 0 0 0.9427 -0.6259 3.6573 H 0 0 0 0 0 0 2.5054 -0.0206 3.1325 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01035879 > 9.96965 > 0.000189148 > 1 > ZINC01035879-423 $$$$ ZINC01036454 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 6.1913 -1.4827 -7.5333 C 0 0 0 0 0 0 5.9502 -0.4167 -8.4387 O 0 0 0 0 0 0 5.7438 0.8490 -7.9286 C 0 0 0 0 0 0 5.6821 1.1404 -6.5446 C 0 0 0 0 0 0 5.4602 2.4583 -6.0950 C 0 0 0 0 0 0 5.3002 3.4967 -7.0395 C 0 0 0 0 0 0 5.3600 3.2286 -8.4281 C 0 0 0 0 0 0 5.5767 1.8993 -8.8582 C 0 0 0 0 0 0 5.6506 1.6178 -10.1977 O 0 0 0 0 0 0 4.3808 1.4736 -10.8103 C 0 0 0 0 0 0 5.2171 4.1963 -9.4021 O 0 0 0 0 0 0 5.0575 5.5474 -8.9951 C 0 0 0 0 0 0 5.4003 2.7196 -4.6480 C 0 0 0 0 0 0 5.1871 3.8947 -4.1738 N 0 0 0 0 0 0 5.1516 4.0183 -2.8273 N 0 0 0 0 0 0 4.9149 5.1678 -2.1782 C 0 0 0 0 0 0 4.7228 6.2440 -2.7414 O 0 0 0 0 0 0 4.8955 5.0844 -0.6500 C 0 0 0 0 0 0 3.6779 4.4196 -0.1351 N 0 0 0 0 0 0 2.5543 5.2307 0.2795 C 0 0 0 0 0 0 2.3547 6.5215 -0.2762 C 0 0 0 0 0 0 1.2874 7.3400 0.1400 C 0 0 0 0 0 0 0.3944 6.8898 1.1271 C 0 0 0 0 0 0 0.5685 5.6142 1.6904 C 0 0 0 0 0 0 1.6307 4.7930 1.2675 C 0 0 0 0 0 0 1.7892 3.2042 1.9882 S 0 0 0 0 0 0 2.5525 2.3113 0.6255 C 0 0 0 0 0 0 3.7273 3.0656 0.0038 C 0 0 0 0 0 0 4.6750 2.3958 -0.4194 O 0 0 0 0 0 0 5.3316 -1.6574 -6.8853 H 0 0 0 0 0 0 6.3692 -2.3983 -8.0972 H 0 0 0 0 0 0 7.0754 -1.2956 -6.9223 H 0 0 0 0 0 0 5.8019 0.3590 -5.8105 H 0 0 0 0 0 0 5.1329 4.5005 -6.6791 H 0 0 0 0 0 0 3.8029 2.3972 -10.7604 H 0 0 0 0 0 0 4.5106 1.2167 -11.8613 H 0 0 0 0 0 0 3.8057 0.6756 -10.3383 H 0 0 0 0 0 0 4.9880 6.1823 -9.8782 H 0 0 0 0 0 0 4.1419 5.6849 -8.4183 H 0 0 0 0 0 0 5.9106 5.8917 -8.4087 H 0 0 0 0 0 0 5.5434 1.8744 -3.9719 H 0 0 0 0 0 0 5.2871 3.1707 -2.2865 H 0 0 0 0 0 0 4.9802 6.0909 -0.2398 H 0 0 0 0 0 0 5.8065 4.5886 -0.3095 H 0 0 0 0 0 0 3.0069 6.9164 -1.0398 H 0 0 0 0 0 0 1.1568 8.3182 -0.3012 H 0 0 0 0 0 0 -0.4232 7.5186 1.4490 H 0 0 0 0 0 0 -0.1181 5.2616 2.4464 H 0 0 0 0 0 0 1.8046 2.1378 -0.1481 H 0 0 0 0 0 0 2.8842 1.3356 0.9810 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 13 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 M END > ZINC01036454 > 26.5501 > 5.0407e-05 > 1 > ZINC01036454-424 $$$$ ZINC01036575 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.0661 0.8090 9.1242 C 0 0 0 0 0 0 3.9928 1.6696 9.7959 C 0 0 0 0 0 0 2.9951 1.9967 8.8443 O 0 0 0 0 0 0 1.9532 2.7508 9.2238 C 0 0 0 0 0 0 1.7797 3.1967 10.3590 O 0 0 0 0 0 0 0.9826 3.0010 8.0750 C 0 0 0 0 0 0 -0.4195 4.0609 8.5484 S 0 0 0 0 0 0 -1.3292 4.1299 7.0230 C 0 0 0 0 0 0 -0.8349 3.4706 5.9908 N 0 0 0 0 0 0 -1.5431 3.5271 4.8571 C 0 0 0 0 0 0 -2.7173 4.2483 4.7907 C 0 0 0 0 0 0 -3.3955 4.2363 3.5679 C 0 0 0 0 0 0 -2.9231 3.5775 2.5074 N 0 0 0 0 0 0 -1.7890 2.9204 2.6730 C 0 0 0 0 0 0 -1.0791 2.8665 3.7876 N 0 0 0 0 0 0 -1.2934 2.2301 1.5695 N 0 0 0 0 0 0 0.0453 1.6392 1.5252 C 0 0 0 0 0 0 0.9968 2.5666 0.7473 C 0 0 0 0 0 0 0.4885 2.7764 -0.5697 O 0 0 0 0 0 0 -0.8183 3.3493 -0.5647 C 0 0 0 0 0 0 -1.7835 2.4285 0.2046 C 0 0 0 0 0 0 -3.1489 4.9205 5.9447 C 0 0 0 0 0 0 -2.4357 4.8447 7.0670 N 0 0 0 0 0 0 -4.2819 5.6601 5.9774 N 0 0 0 0 0 0 -4.9628 6.3227 6.9365 C 0 0 0 0 0 0 -5.1158 5.8011 8.2409 C 0 0 0 0 0 0 -5.8546 6.5076 9.2094 C 0 0 0 0 0 0 -6.4540 7.7380 8.8806 C 0 0 0 0 0 0 -6.3134 8.2596 7.5807 C 0 0 0 0 0 0 -5.5735 7.5534 6.6121 C 0 0 0 0 0 0 4.6393 -0.1146 8.7329 H 0 0 0 0 0 0 5.5337 1.3418 8.2959 H 0 0 0 0 0 0 5.8485 0.5417 9.8345 H 0 0 0 0 0 0 4.4373 2.5824 10.1956 H 0 0 0 0 0 0 3.5452 1.1295 10.6316 H 0 0 0 0 0 0 0.6030 2.0439 7.7182 H 0 0 0 0 0 0 1.5207 3.4670 7.2500 H 0 0 0 0 0 0 -4.3271 4.7637 3.4264 H 0 0 0 0 0 0 -0.0111 0.6688 1.0315 H 0 0 0 0 0 0 0.4438 1.4426 2.5207 H 0 0 0 0 0 0 1.9873 2.1169 0.6772 H 0 0 0 0 0 0 1.1154 3.5216 1.2619 H 0 0 0 0 0 0 -0.7907 4.3442 -0.1172 H 0 0 0 0 0 0 -1.1547 3.4718 -1.5943 H 0 0 0 0 0 0 -2.7921 2.8411 0.1825 H 0 0 0 0 0 0 -1.8472 1.4606 -0.2934 H 0 0 0 0 0 0 -4.6232 5.9179 5.0693 H 0 0 0 0 0 0 -4.6634 4.8580 8.5120 H 0 0 0 0 0 0 -5.9576 6.1032 10.2057 H 0 0 0 0 0 0 -7.0188 8.2806 9.6253 H 0 0 0 0 0 0 -6.7715 9.2043 7.3269 H 0 0 0 0 0 0 -5.4757 7.9758 5.6230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 23 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01036575 > -271.012 > 6.7311e-05 > 1 > ZINC01036575-425 $$$$ ZINC01043199 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8266 -0.0112 0.6403 C 0 0 0 0 0 0 1.7171 0.8518 0.0740 C 0 0 0 0 0 0 1.0081 0.4548 -1.0818 C 0 0 0 0 0 0 -0.0298 1.2607 -1.6056 C 0 0 0 0 0 0 -0.3812 2.4868 -0.9819 C 0 0 0 0 0 0 0.3414 2.8611 0.1655 C 0 0 0 0 0 0 1.3605 2.0696 0.6823 C 0 0 0 0 0 0 1.9654 2.6861 1.9160 C 0 0 0 0 0 0 1.3075 4.0834 1.9978 C 0 0 0 0 0 0 0.1348 4.1034 0.9896 C 0 0 0 0 0 0 -1.3729 3.3342 -1.4191 O 0 0 0 0 0 0 -2.1886 2.9102 -2.5104 C 0 0 0 0 0 0 -3.2500 3.9784 -2.7810 C 0 0 0 0 0 0 -4.1994 3.7620 -3.5333 O 0 0 0 0 0 0 -3.0944 5.1512 -2.1649 N 0 0 0 0 0 0 -4.1354 6.0936 -2.1994 N 0 0 2 0 0 0 -4.9024 6.4348 -0.7089 S 0 0 0 0 0 0 -5.8865 7.4940 -0.9668 O 0 0 0 0 0 0 -5.3039 5.1449 -0.1298 O 0 0 0 0 0 0 -3.5607 7.1151 0.2633 C 0 0 0 0 0 0 -3.0492 6.3956 1.3606 C 0 0 0 0 0 0 -1.9671 6.9212 2.0943 C 0 0 0 0 0 0 -1.3933 8.1605 1.7294 C 0 0 0 0 0 0 -1.9157 8.8731 0.6269 C 0 0 0 0 0 0 -2.9993 8.3510 -0.1072 C 0 0 0 0 0 0 -0.2242 8.7340 2.5187 C 0 0 0 0 0 0 -0.6363 9.0764 3.9578 C 0 0 0 0 0 0 0.9938 7.7993 2.4850 C 0 0 0 0 0 0 2.6217 -0.2568 1.6825 H 0 0 0 0 0 0 2.9260 -0.9448 0.0863 H 0 0 0 0 0 0 3.7789 0.5168 0.5900 H 0 0 0 0 0 0 1.2545 -0.4738 -1.5757 H 0 0 0 0 0 0 -0.5407 0.9126 -2.4898 H 0 0 0 0 0 0 3.0514 2.7481 1.8394 H 0 0 0 0 0 0 1.7105 2.0772 2.7840 H 0 0 0 0 0 0 2.0414 4.8267 1.6843 H 0 0 0 0 0 0 0.9989 4.3449 3.0100 H 0 0 0 0 0 0 0.1389 4.9992 0.3677 H 0 0 0 0 0 0 -0.8279 4.0368 1.4970 H 0 0 0 0 0 0 -1.5912 2.7761 -3.4130 H 0 0 0 0 0 0 -2.6877 1.9684 -2.2775 H 0 0 0 0 0 0 -2.3509 5.2805 -1.4923 H 0 0 0 0 0 0 -4.8422 5.7342 -2.8469 H 0 0 0 0 0 0 -3.4875 5.4460 1.6331 H 0 0 0 0 0 0 -1.5805 6.3689 2.9386 H 0 0 0 0 0 0 -1.4904 9.8238 0.3383 H 0 0 0 0 0 0 -3.4048 8.8866 -0.9537 H 0 0 0 0 0 0 0.0754 9.6674 2.0392 H 0 0 0 0 0 0 -0.9448 8.1896 4.5120 H 0 0 0 0 0 0 0.1872 9.5373 4.5038 H 0 0 0 0 0 0 -1.4702 9.7792 3.9674 H 0 0 0 0 0 0 1.8486 8.2511 2.9889 H 0 0 0 0 0 0 0.7866 6.8505 2.9788 H 0 0 0 0 0 0 1.2937 7.5835 1.4590 H 0 0 0 0 0 0 1 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 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 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 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01043199 > -6.14262 > 0.000119336 > 1 > 16_R_17_15_43 > 16_R_17_15_43 > ZINC01043199-426 $$$$ ZINC01043600 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.6455 2.2970 -0.0292 C 0 0 0 0 0 0 7.5370 3.2540 0.4100 C 0 0 0 0 0 0 7.4842 4.5659 -0.1214 C 0 0 0 0 0 0 6.3930 5.4190 0.1925 C 0 0 0 0 0 0 5.3975 4.9941 1.1238 C 0 0 0 0 0 0 5.4553 3.6676 1.6562 C 0 0 0 0 0 0 6.5537 2.8235 1.3353 C 0 0 0 0 0 0 6.6978 1.4582 2.0112 C 0 0 0 0 0 0 4.3416 3.1148 2.5482 C 0 0 0 0 0 0 4.0618 6.1688 1.6058 S 0 0 0 0 0 0 4.5971 7.5361 1.6637 O 0 0 0 0 0 0 3.2805 5.6731 2.7463 O 0 0 0 0 0 0 3.0153 6.1115 0.2506 N 0 0 1 0 0 0 2.5590 4.8425 -0.1367 N 0 0 0 0 0 0 1.2939 4.5004 0.1174 C 0 0 0 0 0 0 0.4753 5.3320 0.5066 O 0 0 0 0 0 0 0.9109 3.0927 -0.1266 C 0 0 0 0 0 0 -0.3255 2.4942 -0.2140 C 0 0 0 0 0 0 -0.2615 1.1148 -0.4371 N 0 0 0 0 0 0 0.9882 0.6454 -0.5063 C 0 0 0 0 0 0 2.1956 1.9134 -0.3032 S 0 0 0 0 0 0 1.3580 -0.7572 -0.7219 C 0 0 0 0 0 0 0.3457 -1.7345 -0.8590 C 0 0 0 0 0 0 0.6763 -3.0880 -1.0658 C 0 0 0 0 0 0 2.0260 -3.4798 -1.1382 C 0 0 0 0 0 0 3.0432 -2.5166 -1.0035 C 0 0 0 0 0 0 2.7120 -1.1627 -0.7964 C 0 0 0 0 0 0 -1.6681 3.1498 -0.0975 C 0 0 0 0 0 0 6.3016 6.7795 -0.5034 C 0 0 0 0 0 0 8.6217 5.0700 -1.0115 C 0 0 0 0 0 0 9.5000 2.3680 0.6440 H 0 0 0 0 0 0 8.3043 1.2629 -0.0537 H 0 0 0 0 0 0 8.9848 2.4968 -1.0446 H 0 0 0 0 0 0 6.3728 1.4908 3.0508 H 0 0 0 0 0 0 6.1152 0.7034 1.4827 H 0 0 0 0 0 0 7.7317 1.1218 2.0662 H 0 0 0 0 0 0 3.3592 3.3717 2.1589 H 0 0 0 0 0 0 4.3152 2.0290 2.6034 H 0 0 0 0 0 0 4.4335 3.5025 3.5634 H 0 0 0 0 0 0 2.1854 6.6637 0.4838 H 0 0 0 0 0 0 3.2522 4.1729 -0.4354 H 0 0 0 0 0 0 -0.6946 -1.4458 -0.8048 H 0 0 0 0 0 0 -0.1077 -3.8244 -1.1686 H 0 0 0 0 0 0 2.2798 -4.5182 -1.2970 H 0 0 0 0 0 0 4.0795 -2.8169 -1.0595 H 0 0 0 0 0 0 3.5134 -0.4468 -0.6974 H 0 0 0 0 0 0 -1.8069 3.5830 0.8932 H 0 0 0 0 0 0 -1.7775 3.9540 -0.8251 H 0 0 0 0 0 0 -2.4802 2.4417 -0.2641 H 0 0 0 0 0 0 6.7790 7.5504 0.1025 H 0 0 0 0 0 0 6.7667 6.7780 -1.4877 H 0 0 0 0 0 0 5.2756 7.0813 -0.6997 H 0 0 0 0 0 0 9.5761 4.6094 -0.7602 H 0 0 0 0 0 0 8.4046 4.8712 -2.0611 H 0 0 0 0 0 0 8.7958 6.1382 -0.8864 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 30 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 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 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 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 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 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 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC01043600 > 11.7343 > 5.1401e-05 > 1 > 13_R_10_14_40 > 13_R_10_14_40 > ZINC01043600-427 $$$$ ZINC01047881 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.1155 1.8296 1.1443 C 0 0 0 0 0 0 -0.6799 1.7288 0.6220 C 0 0 0 0 0 0 -0.4086 0.3812 0.2820 O 0 0 0 0 0 0 0.8201 0.0352 -0.1233 C 0 0 0 0 0 0 1.7383 0.8418 -0.2867 O 0 0 0 0 0 0 0.9445 -1.3799 -0.4917 C 0 0 0 0 0 0 1.7144 -1.7769 -1.5483 C 0 0 0 0 0 0 1.5298 -3.1830 -1.5834 C 0 0 0 0 0 0 0.7287 -3.6001 -0.6172 N 0 0 0 0 0 0 0.3877 -2.5079 0.1179 N 0 0 0 0 0 0 -0.4837 -2.7020 1.3024 C 0 0 0 0 0 0 -1.9458 -2.3768 0.9406 C 0 0 0 0 0 0 -0.4505 -4.1790 1.7748 C 0 0 0 0 0 0 0.0023 -1.8658 2.5072 C 0 0 0 0 0 0 2.1150 -4.1760 -2.5458 C 0 0 0 0 0 0 3.9279 -4.0726 -2.4862 S 0 0 0 0 0 0 4.3153 -5.3559 -3.6333 C 0 0 0 0 0 0 3.4290 -5.9759 -4.4279 N 0 0 0 0 0 0 4.1441 -6.9189 -5.1585 N 0 0 0 0 0 0 5.4048 -6.7934 -4.7509 C 0 0 0 0 0 0 5.5548 -5.8418 -3.8200 N 0 0 0 0 0 0 6.7493 -5.4468 -3.1738 C 0 0 0 0 0 0 7.2380 -4.1300 -3.3223 C 0 0 0 0 0 0 8.4266 -3.7398 -2.6750 C 0 0 0 0 0 0 9.1331 -4.6636 -1.8806 C 0 0 0 0 0 0 8.6515 -5.9789 -1.7337 C 0 0 0 0 0 0 7.4623 -6.3707 -2.3789 C 0 0 0 0 0 0 6.4629 -7.5140 -5.1955 O 0 0 0 0 0 0 -2.8310 1.5062 0.3880 H 0 0 0 0 0 0 -2.2556 1.2063 2.0278 H 0 0 0 0 0 0 -2.3580 2.8567 1.4169 H 0 0 0 0 0 0 0.0217 2.0698 1.3851 H 0 0 0 0 0 0 -0.5488 2.3653 -0.2544 H 0 0 0 0 0 0 2.3058 -1.1537 -2.2024 H 0 0 0 0 0 0 -2.2822 -2.9932 0.1059 H 0 0 0 0 0 0 -2.6134 -2.5712 1.7801 H 0 0 0 0 0 0 -2.0931 -1.3404 0.6501 H 0 0 0 0 0 0 0.5675 -4.4999 1.9997 H 0 0 0 0 0 0 -1.0475 -4.3307 2.6741 H 0 0 0 0 0 0 -0.8465 -4.8577 1.0179 H 0 0 0 0 0 0 -0.1659 -0.7993 2.3952 H 0 0 0 0 0 0 -0.5202 -2.1521 3.4203 H 0 0 0 0 0 0 1.0677 -2.0186 2.6841 H 0 0 0 0 0 0 1.8021 -5.1910 -2.2967 H 0 0 0 0 0 0 1.7681 -3.9689 -3.5582 H 0 0 0 0 0 0 6.7017 -3.4139 -3.9282 H 0 0 0 0 0 0 8.7953 -2.7305 -2.7874 H 0 0 0 0 0 0 10.0450 -4.3632 -1.3842 H 0 0 0 0 0 0 9.1943 -6.6885 -1.1263 H 0 0 0 0 0 0 7.1005 -7.3825 -2.2645 H 0 0 0 0 0 0 6.1219 -8.0917 -5.8607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01047881 > 11.7372 > 6.76107e-05 > 1 > ZINC01047881-428 $$$$ ZINC01048465 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.7396 1.8554 3.4908 C 0 0 0 0 0 0 -1.4271 1.3587 2.1968 O 0 0 0 0 0 0 -1.9936 2.0020 1.1155 C 0 0 0 0 0 0 -3.1119 2.8668 1.2065 C 0 0 0 0 0 0 -3.6073 3.5132 0.0568 C 0 0 0 0 0 0 -2.9923 3.3048 -1.1922 C 0 0 0 0 0 0 -1.8843 2.4435 -1.2927 C 0 0 0 0 0 0 -1.3944 1.7912 -0.1444 C 0 0 0 0 0 0 -0.3268 0.9865 -0.2200 N 0 0 0 0 0 0 1.2928 1.5263 -0.3824 S 0 0 0 0 0 0 2.1199 0.3240 -0.2086 O 0 0 0 0 0 0 1.3347 2.3285 -1.6136 O 0 0 0 0 0 0 1.4771 2.5918 1.0400 C 0 0 0 0 0 0 2.0418 2.0845 2.2258 C 0 0 0 0 0 0 2.1105 2.9042 3.3687 C 0 0 0 0 0 0 1.6047 4.2233 3.3202 C 0 0 0 0 0 0 1.0416 4.7256 2.1217 C 0 0 0 0 0 0 0.9866 3.9084 0.9789 C 0 0 0 0 0 0 0.3919 6.3258 2.0443 Cl 0 0 0 0 0 0 1.6490 5.0357 4.4816 N 0 0 0 0 0 0 2.6294 5.9015 4.7510 C 0 0 0 0 0 0 3.6586 6.0641 4.0978 O 0 0 0 0 0 0 2.3385 6.6789 6.0242 C 0 0 0 0 0 0 0.9697 6.1321 6.4839 C 0 0 0 0 0 0 0.6722 5.0861 5.3928 C 0 0 0 0 0 0 -0.3393 4.3817 5.3985 O 0 0 0 0 0 0 -0.1404 7.2059 6.5359 C 0 0 0 0 0 0 -1.1258 6.7169 7.5966 C 0 0 0 0 0 0 -0.2358 6.0738 8.6580 C 0 0 0 0 0 0 0.9714 5.4973 7.9017 C 0 0 0 0 0 0 -1.5991 2.9355 3.5485 H 0 0 0 0 0 0 -2.7643 1.6109 3.7727 H 0 0 0 0 0 0 -1.0756 1.3995 4.2251 H 0 0 0 0 0 0 -3.6050 3.0504 2.1486 H 0 0 0 0 0 0 -4.4594 4.1733 0.1341 H 0 0 0 0 0 0 -3.3679 3.8040 -2.0737 H 0 0 0 0 0 0 -1.4063 2.2865 -2.2498 H 0 0 0 0 0 0 -0.3544 0.3226 0.5384 H 0 0 0 0 0 0 2.4062 1.0673 2.2541 H 0 0 0 0 0 0 2.5395 2.5126 4.2799 H 0 0 0 0 0 0 0.5439 4.2712 0.0626 H 0 0 0 0 0 0 3.1367 6.5021 6.7446 H 0 0 0 0 0 0 2.3142 7.7446 5.7967 H 0 0 0 0 0 0 0.2730 8.1657 6.8485 H 0 0 0 0 0 0 -0.6319 7.3665 5.5740 H 0 0 0 0 0 0 -1.7937 5.9671 7.1685 H 0 0 0 0 0 0 -1.7460 7.5195 7.9980 H 0 0 0 0 0 0 -0.7663 5.3162 9.2367 H 0 0 0 0 0 0 0.1035 6.8385 9.3586 H 0 0 0 0 0 0 0.8910 4.4091 7.8555 H 0 0 0 0 0 0 1.8876 5.7108 8.4530 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 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 41 1 0 0 0 20 25 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 42 1 0 0 0 23 43 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01048465 > 5.72293 > 8.21035e-05 > 1 > ZINC01048465-429 $$$$ ZINC01051722 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1294 -3.3788 -1.0838 C 0 0 0 0 0 0 -0.8983 -2.3040 -0.8780 C 0 0 0 0 0 0 -2.3220 -2.4784 -0.8192 C 0 0 0 0 0 0 -3.2341 -3.5546 -0.9124 C 0 0 0 0 0 0 -4.6235 -3.3373 -0.8024 C 0 0 0 0 0 0 -5.1325 -2.0382 -0.5966 C 0 0 0 0 0 0 -4.2480 -0.9454 -0.4993 C 0 0 0 0 0 0 -2.8699 -1.1896 -0.6122 C 0 0 0 0 0 0 -1.8521 -0.2667 -0.5450 O 0 0 0 0 0 0 -0.6648 -0.9510 -0.7083 C 0 0 0 0 0 0 0.5894 -0.1604 -0.6733 C 0 0 0 0 0 0 1.6859 -0.7057 -0.7860 O 0 0 0 0 0 0 0.4056 1.1577 -0.4961 N 0 0 0 0 0 0 1.3594 2.2057 -0.4042 C 0 0 0 0 0 0 2.6826 2.1029 -0.9025 C 0 0 0 0 0 0 3.5700 3.1917 -0.7910 C 0 0 0 0 0 0 3.1392 4.3861 -0.1849 C 0 0 0 0 0 0 1.8232 4.5057 0.2995 C 0 0 0 0 0 0 0.9350 3.4176 0.1852 C 0 0 0 0 0 0 4.2731 5.7654 -0.0332 S 0 0 0 0 0 0 5.2695 5.6687 -1.1100 O 0 0 0 0 0 0 3.4911 6.9947 0.1668 O 0 0 0 0 0 0 5.0838 5.4148 1.4550 N 0 0 0 0 0 0 4.4238 5.7295 2.7333 C 0 0 0 0 0 0 5.1926 6.8255 3.4875 C 0 0 0 0 0 0 6.3919 6.3019 4.2905 C 0 0 0 0 0 0 7.4610 5.6025 3.4386 C 0 0 0 0 0 0 6.9574 4.3055 2.7841 C 0 0 0 0 0 0 6.2564 4.5175 1.4278 C 0 0 0 0 0 0 -5.4743 -4.3838 -0.8949 F 0 0 0 0 0 0 0.8184 -3.4324 -0.2401 H 0 0 0 0 0 0 -0.3287 -4.3614 -1.1962 H 0 0 0 0 0 0 0.7240 -3.1899 -1.9784 H 0 0 0 0 0 0 -2.8674 -4.5563 -1.0699 H 0 0 0 0 0 0 -6.2003 -1.8917 -0.5152 H 0 0 0 0 0 0 -4.6158 0.0565 -0.3426 H 0 0 0 0 0 0 -0.5654 1.3998 -0.3649 H 0 0 0 0 0 0 3.0381 1.2034 -1.3834 H 0 0 0 0 0 0 4.5787 3.1204 -1.1713 H 0 0 0 0 0 0 1.5044 5.4333 0.7524 H 0 0 0 0 0 0 -0.0726 3.5238 0.5606 H 0 0 0 0 0 0 3.4175 6.0961 2.5280 H 0 0 0 0 0 0 4.2889 4.8302 3.3342 H 0 0 0 0 0 0 4.5082 7.3135 4.1823 H 0 0 0 0 0 0 5.5101 7.6041 2.7915 H 0 0 0 0 0 0 6.0424 5.6233 5.0695 H 0 0 0 0 0 0 6.8530 7.1413 4.8125 H 0 0 0 0 0 0 8.3026 5.3591 4.0881 H 0 0 0 0 0 0 7.8534 6.2832 2.6816 H 0 0 0 0 0 0 6.3266 3.7422 3.4722 H 0 0 0 0 0 0 7.8199 3.6630 2.6020 H 0 0 0 0 0 0 5.9448 3.5516 1.0297 H 0 0 0 0 0 0 6.9750 4.9188 0.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01051722 > 5.67522 > 0.000103844 > 1 > ZINC01051722-430 $$$$ ZINC01053126 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.2563 2.8027 -0.2608 C 0 0 0 0 0 0 1.5047 1.3166 0.4698 S 0 0 0 0 0 0 1.0167 1.6250 1.8193 O 0 0 0 0 0 0 2.3788 0.1669 0.2129 O 0 0 0 0 0 0 0.1171 1.0486 -0.5138 N 0 0 0 0 0 0 -1.0381 1.7334 -0.6135 C 0 0 0 0 0 0 -1.3012 2.8954 0.1491 C 0 0 0 0 0 0 -2.5238 3.5817 0.0131 C 0 0 0 0 0 0 -3.4920 3.1032 -0.8959 C 0 0 0 0 0 0 -3.2421 1.9452 -1.6632 C 0 0 0 0 0 0 -2.0172 1.2658 -1.5170 C 0 0 0 0 0 0 -4.7830 3.8106 -1.0499 C 0 0 0 0 0 0 -5.7208 3.4383 -1.8400 N 0 0 0 0 0 0 -6.7714 4.2962 -1.7467 N 0 0 0 0 0 0 -6.4887 5.3920 -0.8097 C 0 0 2 0 0 0 -6.4265 6.3049 -1.4056 H 0 0 0 0 0 0 -5.1013 5.0407 -0.2706 C 0 0 0 0 0 0 -7.5171 5.6041 0.3006 C 0 0 0 0 0 0 -8.0993 4.5025 0.9684 C 0 0 0 0 0 0 -9.0360 4.7107 1.9996 C 0 0 0 0 0 0 -9.3912 6.0213 2.3732 C 0 0 0 0 0 0 -8.8101 7.1219 1.7165 C 0 0 0 0 0 0 -7.8748 6.9142 0.6854 C 0 0 0 0 0 0 -9.1454 8.3815 2.0806 F 0 0 0 0 0 0 -7.9322 4.1480 -2.4275 C 0 0 0 0 0 0 -8.7865 5.0337 -2.4410 O 0 0 0 0 0 0 -8.1912 2.8531 -3.2288 C 0 0 0 0 0 0 -7.9223 3.0839 -4.7309 C 0 0 0 0 0 0 -8.1926 1.8134 -5.5556 C 0 0 0 0 0 0 -9.6239 1.2994 -5.3334 C 0 0 0 0 0 0 -9.9075 1.0700 -3.8403 C 0 0 0 0 0 0 -9.6365 2.3449 -3.0232 C 0 0 0 0 0 0 1.5643 3.6369 -0.1861 H 0 0 0 0 0 0 3.1652 3.0277 0.2939 H 0 0 0 0 0 0 2.5022 2.6013 -1.3008 H 0 0 0 0 0 0 0.1376 0.1464 -0.9630 H 0 0 0 0 0 0 -0.5811 3.2709 0.8602 H 0 0 0 0 0 0 -2.6952 4.4599 0.6171 H 0 0 0 0 0 0 -3.9773 1.5691 -2.3607 H 0 0 0 0 0 0 -1.8399 0.3803 -2.1101 H 0 0 0 0 0 0 -5.1163 4.8236 0.7982 H 0 0 0 0 0 0 -4.3850 5.8400 -0.4608 H 0 0 0 0 0 0 -7.8321 3.4937 0.6860 H 0 0 0 0 0 0 -9.4842 3.8660 2.5024 H 0 0 0 0 0 0 -10.1098 6.1877 3.1619 H 0 0 0 0 0 0 -7.4419 7.7701 0.1896 H 0 0 0 0 0 0 -7.5293 2.0630 -2.8757 H 0 0 0 0 0 0 -8.5503 3.8981 -5.0972 H 0 0 0 0 0 0 -6.8898 3.4040 -4.8783 H 0 0 0 0 0 0 -7.4774 1.0379 -5.2781 H 0 0 0 0 0 0 -8.0311 2.0168 -6.6149 H 0 0 0 0 0 0 -9.7789 0.3739 -5.8892 H 0 0 0 0 0 0 -10.3373 2.0217 -5.7332 H 0 0 0 0 0 0 -9.2845 0.2556 -3.4683 H 0 0 0 0 0 0 -10.9423 0.7542 -3.7029 H 0 0 0 0 0 0 -9.8160 2.1513 -1.9648 H 0 0 0 0 0 0 -10.3506 3.1170 -3.3158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01053126 > 15_R_14_18_17_16 > -27.3635 > 5.38955e-05 > 1 > 15_R_14_18_17_16 > 15_R_14_18_17_16 > ZINC01053126-431 $$$$ ZINC01056079 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.7000 3.4742 3.0583 C 0 0 0 0 0 0 2.6022 4.4391 2.6083 C 0 0 0 0 0 0 1.4469 3.6786 2.2920 O 0 0 0 0 0 0 0.3338 4.3301 1.8015 C 0 0 0 0 0 0 0.2308 5.7371 1.6853 C 0 0 0 0 0 0 -0.9449 6.3310 1.1744 C 0 0 0 0 0 0 -2.0090 5.5111 0.7464 C 0 0 0 0 0 0 -1.9281 4.1027 0.8576 C 0 0 0 0 0 0 -0.7532 3.5267 1.3918 C 0 0 0 0 0 0 -0.6615 2.1654 1.5240 O 0 0 0 0 0 0 -0.2463 1.5145 0.3356 C 0 0 0 0 0 0 -0.1493 0.0138 0.6134 C 0 0 0 0 0 0 -2.9370 3.2430 0.4737 O 0 0 0 0 0 0 -4.1050 3.7877 -0.1210 C 0 0 0 0 0 0 -5.0364 2.6318 -0.4892 C 0 0 0 0 0 0 -1.0625 7.8204 1.0442 C 0 0 0 0 0 0 -1.6678 8.3122 0.0958 O 0 0 0 0 0 0 -0.5563 8.5039 2.0817 N 0 0 0 0 0 0 -0.4523 9.9041 2.2549 C 0 0 0 0 0 0 -0.5891 10.7888 1.2616 N 0 0 0 0 0 0 -0.4107 12.0927 1.7020 N 0 0 0 0 0 0 -0.1339 12.1638 3.0122 C 0 0 0 0 0 0 -0.0584 10.5942 3.8189 S 0 0 0 0 0 0 0.1007 13.4109 3.7465 C 0 0 0 0 0 0 0.3709 13.4248 5.1321 C 0 0 0 0 0 0 0.5855 14.6588 5.7671 C 0 0 0 0 0 0 0.5478 15.8369 5.1201 N 0 0 0 0 0 0 0.2897 15.8282 3.7998 C 0 0 0 0 0 0 0.0615 14.6495 3.0742 C 0 0 0 0 0 0 4.6136 4.0105 3.3145 H 0 0 0 0 0 0 3.3850 2.9074 3.9347 H 0 0 0 0 0 0 3.9386 2.7614 2.2686 H 0 0 0 0 0 0 2.9417 4.9996 1.7358 H 0 0 0 0 0 0 2.3847 5.1463 3.4100 H 0 0 0 0 0 0 1.0541 6.3721 1.9720 H 0 0 0 0 0 0 -2.8866 5.9916 0.3393 H 0 0 0 0 0 0 0.7237 1.8987 0.0155 H 0 0 0 0 0 0 -0.9570 1.6989 -0.4716 H 0 0 0 0 0 0 0.5685 -0.1878 1.4086 H 0 0 0 0 0 0 -1.1150 -0.3859 0.9233 H 0 0 0 0 0 0 0.1707 -0.5286 -0.2760 H 0 0 0 0 0 0 -4.6102 4.4585 0.5755 H 0 0 0 0 0 0 -3.8492 4.3527 -1.0189 H 0 0 0 0 0 0 -5.9526 2.9995 -0.9512 H 0 0 0 0 0 0 -4.5541 1.9523 -1.1921 H 0 0 0 0 0 0 -5.3122 2.0575 0.3955 H 0 0 0 0 0 0 -0.2265 7.9393 2.8451 H 0 0 0 0 0 0 0.4162 12.5200 5.7178 H 0 0 0 0 0 0 0.7939 14.7002 6.8261 H 0 0 0 0 0 0 0.2649 16.7892 3.3075 H 0 0 0 0 0 0 -0.1419 14.6999 2.0136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01056079 > -36.7307 > 5.88843e-05 > 1 > ZINC01056079-432 $$$$ ZINC01056967 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.9346 -5.1119 1.1488 C 0 0 0 0 0 0 7.5951 -6.3315 0.8980 C 0 0 0 0 0 0 7.1866 -7.1411 -0.1780 C 0 0 0 0 0 0 6.1094 -6.7501 -0.9941 C 0 0 0 0 0 0 5.4509 -5.5306 -0.7412 C 0 0 0 0 0 0 5.8549 -4.7001 0.3253 C 0 0 0 0 0 0 5.1554 -3.5266 0.4955 O 0 0 0 0 0 0 5.5516 -2.6525 1.5537 C 0 0 0 0 0 0 4.6634 -1.4058 1.5572 C 0 0 0 0 0 0 4.9281 -0.4833 2.3245 O 0 0 0 0 0 0 3.6373 -1.4165 0.6891 N 0 0 0 0 0 0 2.6375 -0.4390 0.4292 C 0 0 0 0 0 0 2.3958 0.6840 1.2573 C 0 0 0 0 0 0 1.3805 1.6032 0.9301 C 0 0 0 0 0 0 0.5929 1.4162 -0.2200 C 0 0 0 0 0 0 0.8076 0.2777 -1.0383 C 0 0 0 0 0 0 1.8315 -0.6324 -0.7135 C 0 0 0 0 0 0 0.0385 0.0437 -2.1558 O 0 0 0 0 0 0 -1.1678 0.7981 -2.2073 C 0 0 0 0 0 0 -0.8726 2.2641 -1.8536 C 0 0 0 0 0 0 -0.3807 2.3409 -0.5204 O 0 0 0 0 0 0 8.0327 -8.6877 -0.5004 S 0 0 0 0 0 0 8.6688 -9.1359 0.7471 O 0 0 0 0 0 0 7.1167 -9.5720 -1.2358 O 0 0 0 0 0 0 9.3012 -8.2319 -1.5935 N 0 0 0 0 0 0 8.9906 -7.9789 -3.0145 C 0 0 0 0 0 0 8.9564 -6.4713 -3.3250 C 0 0 0 0 0 0 10.2485 -5.7811 -2.8719 C 0 0 0 0 0 0 10.4809 -6.0457 -1.3795 C 0 0 0 0 0 0 10.5078 -7.5552 -1.0778 C 0 0 0 0 0 0 7.2759 -4.5154 1.9813 H 0 0 0 0 0 0 8.4158 -6.6534 1.5228 H 0 0 0 0 0 0 5.7986 -7.3881 -1.8087 H 0 0 0 0 0 0 4.6258 -5.2311 -1.3710 H 0 0 0 0 0 0 6.5887 -2.3383 1.4266 H 0 0 0 0 0 0 5.4543 -3.1479 2.5209 H 0 0 0 0 0 0 3.6181 -2.2491 0.1176 H 0 0 0 0 0 0 2.9721 0.8659 2.1515 H 0 0 0 0 0 0 1.2091 2.4616 1.5624 H 0 0 0 0 0 0 1.9855 -1.4868 -1.3555 H 0 0 0 0 0 0 -1.5868 0.7261 -3.2110 H 0 0 0 0 0 0 -1.9004 0.3732 -1.5195 H 0 0 0 0 0 0 -0.1428 2.6906 -2.5433 H 0 0 0 0 0 0 -1.7795 2.8641 -1.9304 H 0 0 0 0 0 0 9.7522 -8.4655 -3.6248 H 0 0 0 0 0 0 8.0432 -8.4475 -3.2840 H 0 0 0 0 0 0 8.1015 -6.0071 -2.8341 H 0 0 0 0 0 0 8.8104 -6.3199 -4.3952 H 0 0 0 0 0 0 10.1909 -4.7089 -3.0614 H 0 0 0 0 0 0 11.0925 -6.1583 -3.4508 H 0 0 0 0 0 0 9.6992 -5.5607 -0.7955 H 0 0 0 0 0 0 11.4209 -5.5913 -1.0642 H 0 0 0 0 0 0 10.6110 -7.7303 -0.0062 H 0 0 0 0 0 0 11.3827 -8.0103 -1.5434 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01056967 > 11.3971 > 0.000108915 > 1 > ZINC01056967-433 $$$$ ZINC01057203 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.5179 -2.1532 -0.3358 C 0 0 0 0 0 0 -5.0165 -2.2913 -0.4799 C 0 0 0 0 0 0 -4.4472 -3.5473 -0.7847 C 0 0 0 0 0 0 -3.0482 -3.6894 -0.9197 C 0 0 0 0 0 0 -2.1863 -2.5816 -0.7522 C 0 0 0 0 0 0 -0.7732 -2.3376 -0.8073 C 0 0 0 0 0 0 -0.6012 -0.9919 -0.5376 C 0 0 0 0 0 0 -1.8165 -0.3775 -0.3150 O 0 0 0 0 0 0 -2.7913 -1.3402 -0.4454 C 0 0 0 0 0 0 -4.1782 -1.1714 -0.3056 C 0 0 0 0 0 0 0.6145 -0.1477 -0.4508 C 0 0 0 0 0 0 1.7359 -0.6290 -0.6065 O 0 0 0 0 0 0 0.3697 1.1435 -0.1772 N 0 0 0 0 0 0 1.2763 2.2229 -0.0102 C 0 0 0 0 0 0 2.5856 2.2297 -0.5532 C 0 0 0 0 0 0 3.4283 3.3421 -0.3600 C 0 0 0 0 0 0 2.9680 4.4483 0.3776 C 0 0 0 0 0 0 1.6612 4.4633 0.9000 C 0 0 0 0 0 0 0.8170 3.3525 0.7031 C 0 0 0 0 0 0 4.0466 5.8555 0.6384 S 0 0 0 0 0 0 5.0359 5.8900 -0.4486 O 0 0 0 0 0 0 3.2119 7.0304 0.9305 O 0 0 0 0 0 0 4.8933 5.4471 2.0973 N 0 0 0 0 0 0 4.2138 5.5802 3.4011 C 0 0 0 0 0 0 3.7646 4.2119 3.9450 C 0 0 0 0 0 0 4.9350 3.2226 3.9927 C 0 0 0 0 0 0 5.5625 3.0962 2.5995 C 0 0 0 0 0 0 5.9991 4.4691 2.0554 C 0 0 0 0 0 0 0.3006 -3.3446 -1.1002 C 0 0 0 0 0 0 -6.8246 -2.4124 0.6778 H 0 0 0 0 0 0 -6.8412 -1.1326 -0.5425 H 0 0 0 0 0 0 -7.0359 -2.8152 -1.0306 H 0 0 0 0 0 0 -5.0840 -4.4118 -0.9169 H 0 0 0 0 0 0 -2.6255 -4.6543 -1.1538 H 0 0 0 0 0 0 -4.5807 -0.1987 -0.0698 H 0 0 0 0 0 0 -0.6107 1.3274 -0.0218 H 0 0 0 0 0 0 2.9623 1.3970 -1.1291 H 0 0 0 0 0 0 4.4275 3.3536 -0.7706 H 0 0 0 0 0 0 1.3183 5.3276 1.4503 H 0 0 0 0 0 0 -0.1827 3.3756 1.1124 H 0 0 0 0 0 0 4.9046 6.0490 4.1027 H 0 0 0 0 0 0 3.3630 6.2574 3.3168 H 0 0 0 0 0 0 2.9665 3.8056 3.3240 H 0 0 0 0 0 0 3.3410 4.3339 4.9426 H 0 0 0 0 0 0 4.5927 2.2481 4.3423 H 0 0 0 0 0 0 5.6839 3.5683 4.7064 H 0 0 0 0 0 0 4.8502 2.6315 1.9185 H 0 0 0 0 0 0 6.4225 2.4266 2.6392 H 0 0 0 0 0 0 6.3816 4.3738 1.0384 H 0 0 0 0 0 0 6.8244 4.8580 2.6528 H 0 0 0 0 0 0 0.9984 -3.4304 -0.2666 H 0 0 0 0 0 0 -0.1137 -4.3356 -1.2850 H 0 0 0 0 0 0 0.8776 -3.0606 -1.9809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 9 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 11 1 0 0 0 8 9 1 0 0 0 9 10 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 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 28 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 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01057203 > 7.69765 > 7.65308e-05 > 1 > ZINC01057203-434 $$$$ ZINC01058372 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.9356 -4.4792 8.1143 C 0 0 0 0 0 0 -0.4649 -4.3990 7.7613 C 0 0 0 0 0 0 0.0762 -5.2681 6.7897 C 0 0 0 0 0 0 1.4420 -5.1868 6.4530 C 0 0 0 0 0 0 2.2601 -4.2308 7.0852 C 0 0 0 0 0 0 1.7313 -3.3745 8.0701 C 0 0 0 0 0 0 0.3653 -3.4569 8.4057 C 0 0 0 0 0 0 3.9901 -4.1049 6.6346 S 0 0 0 0 0 0 4.4212 -5.3912 6.0671 O 0 0 0 0 0 0 4.7234 -3.4986 7.7559 O 0 0 0 0 0 0 3.9858 -2.9480 5.3388 N 0 0 0 0 0 0 3.8355 -1.5122 5.6452 C 0 0 0 0 0 0 2.4097 -1.0164 5.3466 C 0 0 0 0 0 0 1.9894 -1.3497 3.9048 C 0 0 0 0 0 0 2.1141 -2.8684 3.6940 C 0 0 0 0 0 0 3.5401 -3.3623 3.9943 C 0 0 0 0 0 0 0.5568 -0.8783 3.6328 C 0 0 0 0 0 0 -0.3723 -1.3272 4.3022 O 0 0 0 0 0 0 0.3956 0.0225 2.6521 N 0 0 0 0 0 0 -0.8032 0.5385 2.2884 N 0 0 0 0 0 0 -0.8384 1.3980 1.3315 C 0 0 0 0 0 0 0.3325 1.9248 0.5315 C 0 0 0 0 0 0 -0.2834 2.9253 -0.4795 C 0 0 0 0 0 0 -1.7625 2.8934 -0.1792 C 0 0 0 0 0 0 -2.0637 2.0159 0.8582 C 0 0 0 0 0 0 -3.3862 1.8321 1.3008 C 0 0 0 0 0 0 -4.4119 2.5649 0.6630 C 0 0 0 0 0 0 -4.1064 3.4578 -0.3923 C 0 0 0 0 0 0 -2.7723 3.6303 -0.8243 C 0 0 0 0 0 0 -2.0899 -5.1839 8.9317 H 0 0 0 0 0 0 -2.3155 -3.5047 8.4229 H 0 0 0 0 0 0 -2.5239 -4.8102 7.2579 H 0 0 0 0 0 0 -0.5530 -5.9952 6.2966 H 0 0 0 0 0 0 1.8668 -5.8432 5.7079 H 0 0 0 0 0 0 2.3759 -2.6547 8.5530 H 0 0 0 0 0 0 -0.0417 -2.7925 9.1544 H 0 0 0 0 0 0 4.5570 -0.9550 5.0471 H 0 0 0 0 0 0 4.0947 -1.3196 6.6871 H 0 0 0 0 0 0 2.3559 0.0602 5.5135 H 0 0 0 0 0 0 1.7066 -1.4622 6.0511 H 0 0 0 0 0 0 2.6685 -0.8445 3.2171 H 0 0 0 0 0 0 1.3986 -3.3917 4.3294 H 0 0 0 0 0 0 1.8469 -3.1279 2.6688 H 0 0 0 0 0 0 4.2373 -2.9575 3.2603 H 0 0 0 0 0 0 3.5953 -4.4473 3.8962 H 0 0 0 0 0 0 1.1920 0.3571 2.1347 H 0 0 0 0 0 0 0.8419 1.1135 0.0107 H 0 0 0 0 0 0 1.0513 2.4252 1.1811 H 0 0 0 0 0 0 0.1078 3.9336 -0.3394 H 0 0 0 0 0 0 -0.1018 2.6207 -1.5108 H 0 0 0 0 0 0 -3.6062 1.1473 2.1076 H 0 0 0 0 0 0 -5.4361 2.4418 0.9843 H 0 0 0 0 0 0 -4.9010 4.0120 -0.8712 H 0 0 0 0 0 0 -2.5368 4.3112 -1.6295 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 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 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01058372 > 14.4365 > 7.39574e-05 > 1 > ZINC01058372-435 $$$$ ZINC01058705 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2294 0.5749 1.6814 C 0 0 0 0 0 0 2.0287 1.5114 0.6336 O 0 0 0 0 0 0 0.7450 1.9444 0.3734 C 0 0 0 0 0 0 -0.3949 1.5020 1.0891 C 0 0 0 0 0 0 -1.6765 1.9879 0.7671 C 0 0 0 0 0 0 -1.8508 2.9279 -0.2688 C 0 0 0 0 0 0 -0.7149 3.3651 -0.9908 C 0 0 0 0 0 0 0.5678 2.8796 -0.6704 C 0 0 0 0 0 0 1.9278 3.4401 -1.5764 Cl 0 0 0 0 0 0 -3.1796 3.3588 -0.5370 N 0 0 0 0 0 0 -3.6263 4.3836 -1.2833 C 0 0 0 0 0 0 -2.9094 5.1735 -1.8921 O 0 0 0 0 0 0 -5.1464 4.5510 -1.3453 C 0 0 0 0 0 0 -5.7695 3.6543 -0.4242 O 0 0 0 0 0 0 -7.1427 3.6751 -0.3258 C 0 0 0 0 0 0 -7.9861 4.5053 -1.1088 C 0 0 0 0 0 0 -9.3846 4.4600 -0.9390 C 0 0 0 0 0 0 -9.9466 3.5932 0.0164 C 0 0 0 0 0 0 -9.1221 2.7565 0.7906 C 0 0 0 0 0 0 -7.7246 2.8031 0.6184 C 0 0 0 0 0 0 -11.7246 3.5414 0.2356 S 0 0 0 0 0 0 -12.3575 4.0089 -1.0064 O 0 0 0 0 0 0 -12.0813 2.2384 0.8159 O 0 0 0 0 0 0 -12.0153 4.7461 1.4504 N 0 0 0 0 0 0 -11.7213 4.4477 2.8660 C 0 0 0 0 0 0 -10.4130 5.1179 3.3237 C 0 0 0 0 0 0 -10.4273 6.6227 3.0295 C 0 0 0 0 0 0 -10.6896 6.8562 1.5369 C 0 0 0 0 0 0 -11.9958 6.1769 1.0865 C 0 0 0 0 0 0 1.9124 0.9787 2.6439 H 0 0 0 0 0 0 1.7015 -0.3598 1.4878 H 0 0 0 0 0 0 3.2918 0.3430 1.7561 H 0 0 0 0 0 0 -0.3130 0.7869 1.8926 H 0 0 0 0 0 0 -2.5261 1.6311 1.3312 H 0 0 0 0 0 0 -0.7950 4.0701 -1.8036 H 0 0 0 0 0 0 -3.9259 2.8575 -0.0765 H 0 0 0 0 0 0 -5.3920 5.5860 -1.1022 H 0 0 0 0 0 0 -5.4737 4.3464 -2.3658 H 0 0 0 0 0 0 -7.5900 5.1834 -1.8494 H 0 0 0 0 0 0 -10.0335 5.0862 -1.5344 H 0 0 0 0 0 0 -9.5689 2.0868 1.5111 H 0 0 0 0 0 0 -7.0938 2.1613 1.2158 H 0 0 0 0 0 0 -12.5533 4.8064 3.4731 H 0 0 0 0 0 0 -11.6756 3.3694 3.0238 H 0 0 0 0 0 0 -9.5612 4.6552 2.8258 H 0 0 0 0 0 0 -10.2682 4.9499 4.3915 H 0 0 0 0 0 0 -9.4789 7.0744 3.3220 H 0 0 0 0 0 0 -11.2035 7.1086 3.6223 H 0 0 0 0 0 0 -9.8503 6.4780 0.9540 H 0 0 0 0 0 0 -10.7428 7.9263 1.3325 H 0 0 0 0 0 0 -12.1394 6.2961 0.0119 H 0 0 0 0 0 0 -12.8488 6.6638 1.5605 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 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 10 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 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 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01058705 > 11.0222 > 0.000100209 > 1 > ZINC01058705-436 $$$$ ZINC01062585 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.2640 -0.1504 2.0780 C 0 0 0 0 0 0 -9.0757 1.3771 2.1022 C 0 0 2 0 0 0 -9.2403 1.6906 3.1343 H 0 0 0 0 0 0 -10.1063 2.1152 1.2276 C 0 0 0 0 0 0 -9.8323 1.9404 -0.2762 C 0 0 0 0 0 0 -8.4004 2.3813 -0.6615 C 0 0 1 0 0 0 -8.3129 3.4382 -0.4035 H 0 0 0 0 0 0 -7.3631 1.6279 0.2097 C 0 0 2 0 0 0 -7.4199 0.5660 -0.0309 H 0 0 0 0 0 0 -7.6473 1.8027 1.7149 C 0 0 0 0 0 0 -6.0618 2.1422 -0.0511 O 0 0 0 0 0 0 -5.0231 1.3117 -0.2427 C 0 0 0 0 0 0 -5.0696 0.0819 -0.1953 O 0 0 0 0 0 0 -3.7349 2.0763 -0.5329 C 0 0 0 0 0 0 -2.3182 0.9783 -0.8394 S 0 0 0 0 0 0 -1.0245 2.2046 -1.1376 C 0 0 0 0 0 0 -1.1569 3.4952 -1.1311 N 0 0 0 0 0 0 -0.0490 4.3070 -1.3703 C 0 0 0 0 0 0 -0.1489 5.5136 -1.5863 O 0 0 0 0 0 0 1.3798 3.7006 -1.2875 C 0 0 2 0 0 0 1.9695 4.1507 -2.0871 H 0 0 0 0 0 0 1.3223 2.1865 -1.5647 C 0 0 0 0 0 0 2.3354 1.5751 -1.8982 O 0 0 0 0 0 0 0.1636 1.5452 -1.4073 N 0 0 0 0 0 0 2.0494 3.9982 0.0581 C 0 0 0 0 0 0 1.4312 3.6629 1.2874 C 0 0 0 0 0 0 2.0708 3.9471 2.5092 C 0 0 0 0 0 0 3.3342 4.5671 2.5165 C 0 0 0 0 0 0 3.9577 4.9022 1.3002 C 0 0 0 0 0 0 3.3187 4.6190 0.0778 C 0 0 0 0 0 0 -8.1149 2.2669 -2.1871 C 0 0 0 0 0 0 -8.2093 0.8326 -2.7409 C 0 0 0 0 0 0 -8.9808 3.2276 -3.0207 C 0 0 0 0 0 0 -8.5613 -0.6419 2.7518 H 0 0 0 0 0 0 -10.2687 -0.4265 2.3995 H 0 0 0 0 0 0 -9.1105 -0.5704 1.0841 H 0 0 0 0 0 0 -11.1153 1.7749 1.4650 H 0 0 0 0 0 0 -10.0861 3.1790 1.4699 H 0 0 0 0 0 0 -9.9938 0.8986 -0.5511 H 0 0 0 0 0 0 -10.5703 2.5180 -0.8317 H 0 0 0 0 0 0 -6.9190 1.2390 2.2994 H 0 0 0 0 0 0 -7.5046 2.8501 1.9844 H 0 0 0 0 0 0 -3.5096 2.7263 0.3123 H 0 0 0 0 0 0 -3.8895 2.7142 -1.4030 H 0 0 0 0 0 0 0.1677 0.5438 -1.5193 H 0 0 0 0 0 0 0.4618 3.1872 1.3055 H 0 0 0 0 0 0 1.5919 3.6890 3.4426 H 0 0 0 0 0 0 3.8255 4.7843 3.4539 H 0 0 0 0 0 0 4.9289 5.3756 1.3039 H 0 0 0 0 0 0 3.8137 4.8784 -0.8472 H 0 0 0 0 0 0 -7.0860 2.5928 -2.3444 H 0 0 0 0 0 0 -9.2214 0.4343 -2.6731 H 0 0 0 0 0 0 -7.9229 0.8046 -3.7927 H 0 0 0 0 0 0 -7.5434 0.1487 -2.2146 H 0 0 0 0 0 0 -8.9132 4.2494 -2.6460 H 0 0 0 0 0 0 -8.6548 3.2423 -4.0612 H 0 0 0 0 0 0 -10.0317 2.9384 -3.0167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 31 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 41 1 0 0 0 10 42 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 43 1 0 0 0 14 44 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 20 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC01062585 > 2_R_10_4_1_3 > 6_R_8_31_5_7 > 8_S_11_6_10_9 > 20_S_18_22_25_21 > 6.26531 > 9.89061e-05 > 1 > 2_R_10_4_1_3 > 6_R_8_31_5_7 > 8_S_11_6_10_9 > 20_S_18_22_25_21 > 2_R_10_4_1_3 > 6_R_8_31_5_7 > 8_S_11_6_10_9 > 20_S_18_22_25_21 > ZINC01062585-437 $$$$ ZINC01063165 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.6575 -4.0524 0.7775 C 0 0 0 0 0 0 -4.3428 -2.8329 1.3980 C 0 0 0 0 0 0 -3.1682 -2.1440 1.0440 C 0 0 0 0 0 0 -2.2866 -2.6501 0.0505 C 0 0 0 0 0 0 -2.6103 -3.8991 -0.5521 C 0 0 0 0 0 0 -3.7892 -4.5841 -0.1904 C 0 0 0 0 0 0 -1.7031 -4.5486 -1.5811 C 0 0 0 0 0 0 -0.6634 -3.5828 -2.1440 C 0 0 0 0 0 0 -0.0391 -2.7342 -1.0320 C 0 0 0 0 0 0 -1.0681 -1.9598 -0.3091 N 0 0 0 0 0 0 -0.8960 -0.6184 -0.1254 C 0 0 0 0 0 0 -1.8191 0.1968 -0.0912 O 0 0 0 0 0 0 0.5064 -0.0798 -0.0254 C 0 0 0 0 0 0 1.4616 -0.6769 0.8324 C 0 0 0 0 0 0 2.7577 -0.1335 0.9484 C 0 0 0 0 0 0 3.1038 1.0223 0.2208 C 0 0 0 0 0 0 2.1483 1.6274 -0.6178 C 0 0 0 0 0 0 0.8559 1.0858 -0.7417 C 0 0 0 0 0 0 2.5544 3.1272 -1.5061 S 0 0 0 0 0 0 3.9611 3.4741 -1.2573 O 0 0 0 0 0 0 2.0286 3.0029 -2.8720 O 0 0 0 0 0 0 1.5827 4.3001 -0.7138 N 0 0 2 0 0 0 1.8580 4.6714 0.6755 C 0 0 0 0 0 0 0.7240 4.1487 1.5830 C 0 0 0 0 0 0 1.0951 4.1718 3.0745 C 0 0 0 0 0 0 0.8081 5.4941 3.8086 C 0 0 0 0 0 0 1.1057 6.7899 3.0330 C 0 0 0 0 0 0 2.3585 6.7520 2.1423 C 0 0 0 0 0 0 2.0765 6.1929 0.7372 C 0 0 0 0 0 0 -5.5591 -4.5825 1.0487 H 0 0 0 0 0 0 -5.0020 -2.4230 2.1494 H 0 0 0 0 0 0 -2.9641 -1.2175 1.5600 H 0 0 0 0 0 0 -4.0311 -5.5295 -0.6544 H 0 0 0 0 0 0 -1.2003 -5.3867 -1.0969 H 0 0 0 0 0 0 -2.3009 -4.9666 -2.3922 H 0 0 0 0 0 0 0.1019 -4.1308 -2.6948 H 0 0 0 0 0 0 -1.1450 -2.9180 -2.8630 H 0 0 0 0 0 0 0.7220 -2.1088 -1.5003 H 0 0 0 0 0 0 0.4802 -3.3745 -0.3180 H 0 0 0 0 0 0 1.2001 -1.5522 1.4114 H 0 0 0 0 0 0 3.4836 -0.5959 1.6024 H 0 0 0 0 0 0 4.0905 1.4548 0.3081 H 0 0 0 0 0 0 0.1360 1.5734 -1.3845 H 0 0 0 0 0 0 0.5980 4.1943 -0.9479 H 0 0 0 0 0 0 2.7920 4.1904 0.9727 H 0 0 0 0 0 0 -0.2066 4.6904 1.4081 H 0 0 0 0 0 0 0.5164 3.1106 1.3213 H 0 0 0 0 0 0 2.1469 3.9077 3.1920 H 0 0 0 0 0 0 0.5463 3.3804 3.5868 H 0 0 0 0 0 0 1.3797 5.4955 4.7378 H 0 0 0 0 0 0 -0.2389 5.5147 4.1142 H 0 0 0 0 0 0 1.2101 7.5981 3.7583 H 0 0 0 0 0 0 0.2394 7.0625 2.4285 H 0 0 0 0 0 0 3.1723 6.2107 2.6265 H 0 0 0 0 0 0 2.7157 7.7754 2.0209 H 0 0 0 0 0 0 2.9251 6.4388 0.0961 H 0 0 0 0 0 0 1.2226 6.7137 0.3018 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 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 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 19 1 0 0 0 18 43 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 44 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC01063165 > 42.362 > 0.000116902 > 1 > 22_S_19_23_44 > 22_S_19_23_44 > ZINC01063165-438 $$$$ ZINC01067315 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2230 1.1698 -0.6551 C 0 0 0 0 0 0 -0.0601 0.9824 0.3340 C 0 0 0 0 0 0 -0.4219 1.4479 1.7552 C 0 0 0 0 0 0 1.1740 1.6185 -0.1536 N 0 0 0 0 0 0 2.3707 0.8213 -0.3796 C 0 0 2 0 0 0 2.6781 0.3578 0.5602 H 0 0 0 0 0 0 3.3387 1.9220 -0.7490 C 0 0 0 0 0 0 4.4977 1.6948 -1.1063 O 0 0 0 0 0 0 2.7137 3.1018 -0.6796 N 0 0 0 0 0 0 1.4233 2.9357 -0.3281 C 0 0 0 0 0 0 0.5978 3.8364 -0.1805 O 0 0 0 0 0 0 3.3306 4.3636 -0.9460 C 0 0 0 0 0 0 3.1735 5.4467 -0.0495 C 0 0 0 0 0 0 3.7804 6.6903 -0.3100 C 0 0 0 0 0 0 4.5621 6.8776 -1.4758 C 0 0 0 0 0 0 4.7189 5.7984 -2.3659 C 0 0 0 0 0 0 4.1118 4.5547 -2.1096 C 0 0 0 0 0 0 5.1908 8.0568 -1.8088 O 0 0 0 0 0 0 5.0342 9.1683 -0.9389 C 0 0 0 0 0 0 2.2431 -0.2050 -1.5326 C 0 0 0 0 0 0 3.1464 -1.4121 -1.2925 C 0 0 0 0 0 0 2.6528 -2.4459 -0.8515 O 0 0 0 0 0 0 4.4503 -1.2385 -1.5710 N 0 0 0 0 0 0 5.5221 -2.1625 -1.4558 C 0 0 0 0 0 0 6.8261 -1.6320 -1.3807 C 0 0 0 0 0 0 7.9433 -2.4839 -1.2841 C 0 0 0 0 0 0 7.7737 -3.8899 -1.2694 C 0 0 0 0 0 0 6.4702 -4.4152 -1.3568 C 0 0 0 0 0 0 5.3513 -3.5663 -1.4531 C 0 0 0 0 0 0 8.8071 -4.7961 -1.1782 O 0 0 0 0 0 0 10.1316 -4.2946 -1.0770 C 0 0 0 0 0 0 -0.9620 0.8087 -1.6503 H 0 0 0 0 0 0 -2.1045 0.6165 -0.3293 H 0 0 0 0 0 0 -1.5128 2.2175 -0.7463 H 0 0 0 0 0 0 0.1271 -0.0906 0.4036 H 0 0 0 0 0 0 -1.2787 0.8932 2.1393 H 0 0 0 0 0 0 0.4049 1.2889 2.4482 H 0 0 0 0 0 0 -0.6836 2.5065 1.7833 H 0 0 0 0 0 0 2.5805 5.3358 0.8471 H 0 0 0 0 0 0 3.6280 7.4861 0.4023 H 0 0 0 0 0 0 5.3134 5.9293 -3.2582 H 0 0 0 0 0 0 4.2548 3.7514 -2.8174 H 0 0 0 0 0 0 3.9870 9.4607 -0.8501 H 0 0 0 0 0 0 5.4370 8.9582 0.0528 H 0 0 0 0 0 0 5.5809 10.0205 -1.3423 H 0 0 0 0 0 0 1.2205 -0.5744 -1.6091 H 0 0 0 0 0 0 2.4673 0.2344 -2.5062 H 0 0 0 0 0 0 4.7222 -0.2903 -1.7996 H 0 0 0 0 0 0 6.9817 -0.5626 -1.3892 H 0 0 0 0 0 0 8.9211 -2.0322 -1.2229 H 0 0 0 0 0 0 6.3270 -5.4857 -1.3519 H 0 0 0 0 0 0 4.3725 -4.0156 -1.5299 H 0 0 0 0 0 0 10.2589 -3.6827 -0.1830 H 0 0 0 0 0 0 10.8279 -5.1300 -1.0061 H 0 0 0 0 0 0 10.4052 -3.7115 -1.9574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 20 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 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 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01067315 > 5_S_4_7_20_6 > 19.1064 > 7.3598e-05 > 1 > 5_S_4_7_20_6 > 5_S_4_7_20_6 > ZINC01067315-439 $$$$ ZINC01068148 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.3999 4.8914 -0.1255 C 0 0 0 0 0 0 3.0636 4.1791 -0.0987 C 0 0 0 0 0 0 2.9457 2.8728 -0.6134 C 0 0 0 0 0 0 1.7020 2.2133 -0.5896 C 0 0 0 0 0 0 0.5642 2.8468 -0.0474 C 0 0 0 0 0 0 0.6840 4.1640 0.4569 C 0 0 0 0 0 0 1.9284 4.8229 0.4327 C 0 0 0 0 0 0 -0.6529 2.1170 -0.0762 N 0 0 0 0 0 0 -1.7988 2.3087 0.5984 C 0 0 0 0 0 0 -1.9624 3.2021 1.4280 O 0 0 0 0 0 0 -2.9443 1.2961 0.3120 C 0 0 0 0 0 0 -3.4013 1.4134 -1.1723 C 0 0 0 0 0 0 -4.6109 0.5176 -1.5036 C 0 0 0 0 0 0 -5.8015 0.8289 -0.5853 C 0 0 0 0 0 0 -5.4016 0.7283 0.8936 C 0 0 0 0 0 0 -4.1806 1.6191 1.2008 C 0 0 0 0 0 0 -2.5251 -0.0719 0.6617 N 0 0 0 0 0 0 -1.6401 -0.8783 0.0591 C 0 0 0 0 0 0 -0.9528 -0.5356 -0.9017 O 0 0 0 0 0 0 -1.4673 -2.2272 0.6943 C 0 0 0 0 0 0 -2.5655 -2.9152 1.2597 C 0 0 0 0 0 0 -2.3900 -4.1899 1.8353 C 0 0 0 0 0 0 -1.1133 -4.8017 1.8499 C 0 0 0 0 0 0 -0.0230 -4.1197 1.2647 C 0 0 0 0 0 0 -0.1995 -2.8460 0.6896 C 0 0 0 0 0 0 -0.9081 -6.0854 2.4208 N 0 0 0 0 0 0 -1.7139 -6.6674 3.3133 C 0 0 0 0 0 0 -1.2376 -7.8502 3.6741 N 0 0 0 0 0 0 -0.0618 -7.9619 2.9431 N 0 0 0 0 0 0 0.1445 -6.9084 2.2006 N 0 0 0 0 0 0 5.2230 4.1792 -0.0608 H 0 0 0 0 0 0 4.5060 5.4569 -1.0515 H 0 0 0 0 0 0 4.4885 5.5836 0.7123 H 0 0 0 0 0 0 3.8070 2.3709 -1.0299 H 0 0 0 0 0 0 1.6298 1.2118 -0.9896 H 0 0 0 0 0 0 -0.1656 4.6929 0.8613 H 0 0 0 0 0 0 2.0032 5.8275 0.8230 H 0 0 0 0 0 0 -0.6465 1.2645 -0.6304 H 0 0 0 0 0 0 -3.6663 2.4513 -1.3830 H 0 0 0 0 0 0 -2.5873 1.1849 -1.8608 H 0 0 0 0 0 0 -4.3349 -0.5334 -1.4110 H 0 0 0 0 0 0 -4.9016 0.6628 -2.5447 H 0 0 0 0 0 0 -6.6270 0.1484 -0.7983 H 0 0 0 0 0 0 -6.1713 1.8337 -0.7960 H 0 0 0 0 0 0 -5.1898 -0.3103 1.1481 H 0 0 0 0 0 0 -6.2417 1.0284 1.5213 H 0 0 0 0 0 0 -3.9219 1.5352 2.2579 H 0 0 0 0 0 0 -4.4727 2.6615 1.0562 H 0 0 0 0 0 0 -2.9455 -0.4407 1.4977 H 0 0 0 0 0 0 -3.5546 -2.4801 1.2399 H 0 0 0 0 0 0 -3.2538 -4.6921 2.2442 H 0 0 0 0 0 0 0.9588 -4.5725 1.2530 H 0 0 0 0 0 0 0.6454 -2.3411 0.2410 H 0 0 0 0 0 0 -2.6244 -6.2450 3.7100 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC01068148 > 4.82426 > 0.000117148 > 1 > ZINC01068148-440 $$$$ ZINC01068305 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.2779 -2.1932 0.9176 C 0 0 0 0 0 0 4.0646 -0.7152 0.6632 C 0 0 0 0 0 0 5.1380 0.1838 0.7727 C 0 0 0 0 0 0 4.9379 1.5561 0.5308 C 0 0 0 0 0 0 3.6586 2.0493 0.1712 C 0 0 0 0 0 0 2.5722 1.1382 0.0540 C 0 0 0 0 0 0 2.7904 -0.2403 0.3058 C 0 0 0 0 0 0 1.2979 1.6615 -0.3022 C 0 0 0 0 0 0 1.1786 3.0505 -0.5161 C 0 0 0 0 0 0 2.3077 3.8722 -0.3813 C 0 0 0 0 0 0 3.5068 3.3718 -0.0423 N 0 0 0 0 0 0 2.2530 5.3329 -0.6024 C 0 0 0 0 0 0 1.0690 6.0665 -0.3815 C 0 0 0 0 0 0 1.0680 7.4505 -0.6140 C 0 0 0 0 0 0 2.1467 8.1261 -1.0465 N 0 0 0 0 0 0 3.2804 7.4333 -1.2575 C 0 0 0 0 0 0 3.3794 6.0502 -1.0536 C 0 0 0 0 0 0 0.0746 0.8085 -0.4781 C 0 0 0 0 0 0 0.0960 -0.2201 -1.1504 O 0 0 0 0 0 0 -0.9963 1.2846 0.1683 N 0 0 0 0 0 0 -2.2984 0.7532 0.2055 C 0 0 0 0 0 0 -3.2253 1.4097 0.9019 N 0 0 0 0 0 0 -4.4728 0.7743 0.8551 C 0 0 0 0 0 0 -4.4708 -0.3823 0.1030 C 0 0 0 0 0 0 -2.8881 -0.7101 -0.5734 S 0 0 0 0 0 0 -5.5689 -1.3110 -0.1791 C 0 0 0 0 0 0 -6.7068 -1.1439 0.2611 O 0 0 0 0 0 0 -5.2119 -2.3480 -0.9558 O 0 0 0 0 0 0 -6.1819 -3.3196 -1.3039 C 0 0 0 0 0 0 -5.6230 1.3917 1.5935 C 0 0 0 0 0 0 6.1186 2.5062 0.6611 C 0 0 0 0 0 0 4.4356 -2.7175 -0.0253 H 0 0 0 0 0 0 5.1469 -2.3627 1.5540 H 0 0 0 0 0 0 3.4101 -2.6306 1.4123 H 0 0 0 0 0 0 6.1188 -0.1807 1.0426 H 0 0 0 0 0 0 1.9903 -0.9607 0.2241 H 0 0 0 0 0 0 0.2408 3.4832 -0.8330 H 0 0 0 0 0 0 0.1728 5.5875 -0.0208 H 0 0 0 0 0 0 0.1739 8.0326 -0.4459 H 0 0 0 0 0 0 4.1334 7.9993 -1.6018 H 0 0 0 0 0 0 4.3127 5.5379 -1.2366 H 0 0 0 0 0 0 -0.8496 2.1270 0.6978 H 0 0 0 0 0 0 -6.5850 -3.8026 -0.4129 H 0 0 0 0 0 0 -7.0053 -2.8656 -1.8567 H 0 0 0 0 0 0 -5.7303 -4.0865 -1.9330 H 0 0 0 0 0 0 -6.0193 0.7087 2.3450 H 0 0 0 0 0 0 -5.3306 2.3087 2.1056 H 0 0 0 0 0 0 -6.4378 1.6412 0.9136 H 0 0 0 0 0 0 5.9113 3.2617 1.4198 H 0 0 0 0 0 0 7.0331 1.9842 0.9420 H 0 0 0 0 0 0 6.2956 3.0170 -0.2859 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 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 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 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 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01068305 > -112.136 > 7.28851e-05 > 1 > ZINC01068305-441 $$$$ ZINC01069440 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5418 6.4031 -0.8047 C 0 0 0 0 0 0 0.1602 5.9511 -0.6179 N 0 0 0 0 0 0 -0.0930 4.5730 -0.4247 C 0 0 0 0 0 0 -1.3702 4.1644 -0.2538 C 0 0 0 0 0 0 -2.4979 5.0954 -0.2484 C 0 0 0 0 0 0 -3.6494 4.6953 -0.0704 O 0 0 0 0 0 0 -2.1559 6.4022 -0.4472 N 0 0 0 0 0 0 -0.8670 6.8573 -0.6309 C 0 0 0 0 0 0 -0.6357 8.0580 -0.8037 O 0 0 0 0 0 0 -3.2273 7.4180 -0.4633 C 0 0 0 0 0 0 -1.3450 2.7778 -0.0879 N 0 0 0 0 0 0 -0.0281 2.4713 -0.1519 C 0 0 0 0 0 0 0.7884 3.5007 -0.3657 N 0 0 0 0 0 0 0.4060 1.1742 0.0143 N 0 0 0 0 0 0 1.7067 0.5492 0.0597 C 0 0 0 0 0 0 1.5853 -0.9208 0.4251 C 0 0 0 0 0 0 2.7248 -1.7386 0.5008 C 0 0 0 0 0 0 2.5601 -3.0916 0.8430 C 0 0 0 0 0 0 1.2635 -3.5704 1.0952 C 0 0 0 0 0 0 0.1837 -2.6772 0.9946 C 0 0 0 0 0 0 0.3329 -1.3784 0.6680 N 0 0 0 0 0 0 -2.4569 1.8493 0.1156 C 0 0 0 0 0 0 -2.5808 1.3846 1.5657 C 0 0 0 0 0 0 -2.3718 2.3020 2.6209 C 0 0 0 0 0 0 -2.4646 1.9072 3.9692 C 0 0 0 0 0 0 -2.7842 0.5609 4.2660 C 0 0 0 0 0 0 -3.0122 -0.3574 3.2245 C 0 0 0 0 0 0 -2.9183 0.0460 1.8796 C 0 0 0 0 0 0 -3.2388 -1.1239 0.6486 Cl 0 0 0 0 0 0 -2.2335 2.8782 4.9178 O 0 0 0 0 0 0 -2.3125 2.5102 6.2870 C 0 0 0 0 0 0 1.6517 6.9061 -1.7663 H 0 0 0 0 0 0 1.8208 7.1080 -0.0205 H 0 0 0 0 0 0 2.2598 5.5833 -0.7796 H 0 0 0 0 0 0 -3.0702 8.1446 0.3354 H 0 0 0 0 0 0 -3.2222 7.9600 -1.4104 H 0 0 0 0 0 0 -4.2352 7.0212 -0.3352 H 0 0 0 0 0 0 -0.2682 0.4480 0.2519 H 0 0 0 0 0 0 2.1914 0.6497 -0.9118 H 0 0 0 0 0 0 2.3287 1.0609 0.7947 H 0 0 0 0 0 0 3.7076 -1.3372 0.3005 H 0 0 0 0 0 0 3.4134 -3.7507 0.9107 H 0 0 0 0 0 0 1.0955 -4.6035 1.3603 H 0 0 0 0 0 0 -0.8255 -3.0128 1.1826 H 0 0 0 0 0 0 -3.3978 2.2900 -0.2050 H 0 0 0 0 0 0 -2.2916 1.0064 -0.5542 H 0 0 0 0 0 0 -2.1325 3.3325 2.4060 H 0 0 0 0 0 0 -2.8671 0.2084 5.2823 H 0 0 0 0 0 0 -3.2655 -1.3809 3.4574 H 0 0 0 0 0 0 -2.1027 3.3822 6.9063 H 0 0 0 0 0 0 -3.3102 2.1539 6.5471 H 0 0 0 0 0 0 -1.5774 1.7440 6.5370 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 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 35 1 0 0 0 10 36 1 0 0 0 10 37 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01069440 > -70.4489 > 7.79976e-05 > 1 > ZINC01069440-442 $$$$ ZINC01069440 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5899 6.3187 -0.8505 C 0 0 0 0 0 0 0.1957 5.9087 -0.6373 N 0 0 0 0 0 0 -0.1325 4.5451 -0.4625 C 0 0 0 0 0 0 -1.4060 4.1542 -0.2689 C 0 0 0 0 0 0 -2.4967 5.1734 -0.2214 C 0 0 0 0 0 0 -3.6579 4.8222 -0.0259 O 0 0 0 0 0 0 -2.0901 6.4639 -0.4029 N 0 0 0 0 0 0 -0.7883 6.8602 -0.6077 C 0 0 0 0 0 0 -0.4933 8.0435 -0.7626 O 0 0 0 0 0 0 -3.1095 7.5325 -0.3745 C 0 0 0 0 0 0 -1.4203 2.7863 -0.1277 N 0 0 0 0 0 0 -0.1427 2.3628 -0.2269 C 0 0 0 0 0 0 0.2615 1.1030 -0.1216 N 0 0 0 0 0 0 1.5960 0.5448 0.0016 C 0 0 0 0 0 0 1.5153 -0.9115 0.4294 C 0 0 0 0 0 0 2.6694 -1.7053 0.5135 C 0 0 0 0 0 0 2.5311 -3.0459 0.9151 C 0 0 0 0 0 0 1.2467 -3.5296 1.2151 C 0 0 0 0 0 0 0.1511 -2.6582 1.1016 C 0 0 0 0 0 0 0.2757 -1.3705 0.7184 N 0 0 0 0 0 0 -2.5630 1.8756 0.1063 C 0 0 0 0 0 0 -2.6126 1.3722 1.5458 C 0 0 0 0 0 0 -2.3841 2.2735 2.6096 C 0 0 0 0 0 0 -2.3995 1.8474 3.9507 C 0 0 0 0 0 0 -2.6642 0.4861 4.2327 C 0 0 0 0 0 0 -2.9154 -0.4169 3.1828 C 0 0 0 0 0 0 -2.8961 0.0170 1.8443 C 0 0 0 0 0 0 -3.2306 -1.1331 0.5995 Cl 0 0 0 0 0 0 -2.1458 2.8062 4.9053 O 0 0 0 0 0 0 -2.2466 2.4304 6.2724 C 0 0 0 0 0 0 1.6936 6.8449 -1.8020 H 0 0 0 0 0 0 1.9124 7.0031 -0.0627 H 0 0 0 0 0 0 2.2898 5.4844 -0.8633 H 0 0 0 0 0 0 -2.9012 8.2373 0.4327 H 0 0 0 0 0 0 -3.1028 8.0941 -1.3107 H 0 0 0 0 0 0 -4.1340 7.1854 -0.2290 H 0 0 0 0 0 0 -0.3787 0.3401 0.1285 H 0 0 0 0 0 0 2.1192 0.6056 -0.9537 H 0 0 0 0 0 0 2.1743 1.0959 0.7442 H 0 0 0 0 0 0 3.6453 -1.3079 0.2756 H 0 0 0 0 0 0 3.3938 -3.6921 0.9914 H 0 0 0 0 0 0 1.1001 -4.5540 1.5259 H 0 0 0 0 0 0 -0.8487 -3.0002 1.3257 H 0 0 0 0 0 0 -3.5008 2.3730 -0.1348 H 0 0 0 0 0 0 -2.4695 1.0573 -0.6077 H 0 0 0 0 0 0 -2.1984 3.3169 2.4122 H 0 0 0 0 0 0 -2.6877 0.1093 5.2441 H 0 0 0 0 0 0 -3.1283 -1.4525 3.4055 H 0 0 0 0 0 0 -2.0620 3.3017 6.9007 H 0 0 0 0 0 0 -3.2436 2.0577 6.5121 H 0 0 0 0 0 0 -1.5057 1.6737 6.5339 H 0 0 0 0 0 0 0.6551 3.4244 -0.4394 N 0 3 0 0 0 0 1.6580 3.3795 -0.5552 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 52 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 52 2 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 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC01069440 > -44.3287 > 0.000101616 > 1 > ZINC01069440-443 $$$$ ZINC01070264 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.7846 5.1182 0.3949 C 0 0 0 0 0 0 -2.7579 3.5721 0.3277 C 0 0 0 0 0 0 -3.6060 3.1787 -0.9011 C 0 0 0 0 0 0 -3.4326 3.0721 1.6233 C 0 0 0 0 0 0 -1.3225 2.9958 0.2046 C 0 0 0 0 0 0 -0.2039 3.8698 0.1639 C 0 0 0 0 0 0 1.1059 3.3714 0.0517 C 0 0 0 0 0 0 1.3373 1.9908 -0.0196 C 0 0 0 0 0 0 0.2471 1.1060 0.0184 C 0 0 0 0 0 0 -1.0841 1.5888 0.1296 C 0 0 0 0 0 0 -2.1651 0.7328 0.1668 O 0 0 0 0 0 0 -1.9463 -0.6691 0.0987 C 0 0 0 0 0 0 2.4958 4.5011 -0.0066 S 0 0 0 0 0 0 2.0532 5.8433 0.4078 O 0 0 0 0 0 0 3.6759 3.8644 0.5999 O 0 0 0 0 0 0 2.8401 4.6372 -1.6861 N 0 0 0 0 0 0 2.7118 5.7685 -2.4657 C 0 0 0 0 0 0 3.0760 5.4016 -3.7294 C 0 0 0 0 0 0 3.3929 4.0193 -3.6059 C 0 0 0 0 0 0 3.2514 3.5503 -2.3878 N 0 0 0 0 0 0 3.7662 3.2267 -4.6072 N 0 0 0 0 0 0 3.1161 6.2629 -4.9256 C 0 0 0 0 0 0 2.1105 7.2290 -5.1455 C 0 0 0 0 0 0 2.1386 8.0615 -6.2814 C 0 0 0 0 0 0 3.1864 7.9481 -7.2268 C 0 0 0 0 0 0 4.1941 6.9912 -7.0040 C 0 0 0 0 0 0 4.1618 6.1604 -5.8680 C 0 0 0 0 0 0 3.2954 8.7178 -8.3639 O 0 0 0 0 0 0 2.2970 9.6976 -8.6076 C 0 0 0 0 0 0 -2.3619 5.5722 -0.5023 H 0 0 0 0 0 0 -3.8051 5.4934 0.4818 H 0 0 0 0 0 0 -2.2397 5.4972 1.2606 H 0 0 0 0 0 0 -3.7532 2.1040 -0.9892 H 0 0 0 0 0 0 -4.6009 3.6227 -0.8560 H 0 0 0 0 0 0 -3.1384 3.5178 -1.8259 H 0 0 0 0 0 0 -2.8410 3.3356 2.5007 H 0 0 0 0 0 0 -4.4217 3.5123 1.7522 H 0 0 0 0 0 0 -3.5721 1.9929 1.6407 H 0 0 0 0 0 0 -0.3110 4.9408 0.2181 H 0 0 0 0 0 0 2.3496 1.6228 -0.1118 H 0 0 0 0 0 0 0.4675 0.0518 -0.0428 H 0 0 0 0 0 0 -1.4669 -0.9539 -0.8388 H 0 0 0 0 0 0 -1.3456 -1.0215 0.9382 H 0 0 0 0 0 0 -2.9064 -1.1829 0.1447 H 0 0 0 0 0 0 2.3909 6.7127 -2.0516 H 0 0 0 0 0 0 3.6823 3.5411 -5.5617 H 0 0 0 0 0 0 3.8451 2.2345 -4.4484 H 0 0 0 0 0 0 1.2979 7.3325 -4.4417 H 0 0 0 0 0 0 1.3428 8.7795 -6.4041 H 0 0 0 0 0 0 5.0044 6.8982 -7.7121 H 0 0 0 0 0 0 4.9593 5.4472 -5.7165 H 0 0 0 0 0 0 1.3115 9.2432 -8.7188 H 0 0 0 0 0 0 2.2653 10.4413 -7.8103 H 0 0 0 0 0 0 2.5253 10.2202 -9.5364 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 13 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 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 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 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01070264 > 2.20512 > 0.000190565 > 1 > ZINC01070264-444 $$$$ ZINC01070795 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.5681 -5.4569 -3.8400 C 0 0 0 0 0 0 2.2287 -4.0996 -3.2596 C 0 0 0 0 0 0 1.0126 -3.4712 -3.5921 C 0 0 0 0 0 0 0.6949 -2.2112 -3.0506 C 0 0 0 0 0 0 1.5877 -1.5612 -2.1646 C 0 0 0 0 0 0 2.8062 -2.2027 -1.8349 C 0 0 0 0 0 0 3.1236 -3.4620 -2.3783 C 0 0 0 0 0 0 1.2687 -0.2798 -1.6152 N 0 0 0 0 0 0 2.1142 0.7555 -1.5709 C 0 0 0 0 0 0 3.2495 0.8296 -2.0485 O 0 0 0 0 0 0 1.4343 1.9290 -0.9005 C 0 0 2 0 0 0 1.9173 2.1199 0.0595 H 0 0 0 0 0 0 0.1184 1.3437 -0.6829 N 0 0 0 0 0 0 0.0778 0.0567 -1.0817 C 0 0 0 0 0 0 -0.8982 -0.6831 -0.9630 O 0 0 0 0 0 0 -0.9508 2.0583 0.0243 C 0 0 0 0 0 0 -0.5744 2.4247 1.4759 C 0 0 0 0 0 0 -1.7203 3.1918 2.1497 C 0 0 0 0 0 0 -0.1838 1.1927 2.3104 C 0 0 0 0 0 0 1.4417 3.1741 -1.8201 C 0 0 0 0 0 0 2.6109 4.0956 -1.4809 C 0 0 0 0 0 0 2.4083 5.0765 -0.7709 O 0 0 0 0 0 0 3.8068 3.7411 -1.9821 N 0 0 0 0 0 0 5.0638 4.3868 -1.8450 C 0 0 0 0 0 0 5.2118 5.7576 -1.5286 C 0 0 0 0 0 0 6.4949 6.3307 -1.4287 C 0 0 0 0 0 0 7.6540 5.5494 -1.6502 C 0 0 0 0 0 0 7.4988 4.1838 -1.9776 C 0 0 0 0 0 0 6.2167 3.6095 -2.0778 C 0 0 0 0 0 0 9.0268 6.1256 -1.5506 C 0 0 0 0 0 0 10.0542 5.4721 -1.7405 O 0 0 0 0 0 0 9.0288 7.4328 -1.2325 O 0 0 0 0 0 0 10.2651 8.1119 -1.1021 C 0 0 0 0 0 0 2.1198 -5.5823 -4.8260 H 0 0 0 0 0 0 3.6468 -5.5778 -3.9442 H 0 0 0 0 0 0 2.1946 -6.2479 -3.1894 H 0 0 0 0 0 0 0.3154 -3.9528 -4.2624 H 0 0 0 0 0 0 -0.2453 -1.7520 -3.3211 H 0 0 0 0 0 0 3.5108 -1.7350 -1.1623 H 0 0 0 0 0 0 4.0582 -3.9353 -2.1138 H 0 0 0 0 0 0 -1.2099 2.9584 -0.5327 H 0 0 0 0 0 0 -1.8615 1.4553 0.0306 H 0 0 0 0 0 0 0.2830 3.0994 1.4518 H 0 0 0 0 0 0 -2.6214 2.5814 2.2208 H 0 0 0 0 0 0 -1.4484 3.5008 3.1596 H 0 0 0 0 0 0 -1.9730 4.0938 1.5913 H 0 0 0 0 0 0 0.7013 0.6959 1.9139 H 0 0 0 0 0 0 0.0414 1.4715 3.3403 H 0 0 0 0 0 0 -0.9915 0.4600 2.3352 H 0 0 0 0 0 0 1.4748 2.9077 -2.8781 H 0 0 0 0 0 0 0.5300 3.7560 -1.6924 H 0 0 0 0 0 0 3.8357 2.8350 -2.4335 H 0 0 0 0 0 0 4.3533 6.3917 -1.3637 H 0 0 0 0 0 0 6.5729 7.3795 -1.1814 H 0 0 0 0 0 0 8.3693 3.5672 -2.1540 H 0 0 0 0 0 0 6.1290 2.5617 -2.3286 H 0 0 0 0 0 0 10.8742 7.6623 -0.3168 H 0 0 0 0 0 0 10.8254 8.0816 -2.0375 H 0 0 0 0 0 0 10.0903 9.1558 -0.8427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 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 13 1 0 0 0 11 20 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 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC01070795 > 11_R_13_9_20_12 > 12.4204 > 8.21803e-05 > 1 > 11_R_13_9_20_12 > 11_R_13_9_20_12 > ZINC01070795-445 $$$$ ZINC01077371 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6870 1.3556 -1.3187 C 0 0 0 0 0 0 -0.0277 0.9175 0.0005 C 0 0 0 0 0 0 -0.7289 1.4690 1.2530 C 0 0 0 0 0 0 -1.6679 2.2536 1.1280 O 0 0 0 0 0 0 -0.2685 1.0874 2.4658 N 0 0 0 0 0 0 -0.9031 1.4134 3.7506 C 0 0 2 0 0 0 -0.7847 2.4890 3.8953 H 0 0 0 0 0 0 -0.0382 0.6627 4.7642 C 0 0 0 0 0 0 0.9964 0.0532 3.8806 C 0 0 0 0 0 0 0.8318 0.3064 2.6349 N 0 0 0 0 0 0 2.1009 -0.7660 4.4270 C 0 0 0 0 0 0 2.1483 -1.0603 5.8070 C 0 0 0 0 0 0 3.2073 -1.8421 6.3056 C 0 0 0 0 0 0 4.2046 -2.3264 5.4364 C 0 0 0 0 0 0 4.1585 -2.0358 4.0529 C 0 0 0 0 0 0 3.0991 -1.2497 3.5515 C 0 0 0 0 0 0 5.0909 -2.4821 3.1881 N 0 0 0 0 0 0 6.4790 -3.4696 3.4384 S 0 0 0 0 0 0 7.1377 -3.5360 2.1293 O 0 0 0 0 0 0 7.1698 -2.9406 4.6204 O 0 0 0 0 0 0 5.7711 -5.0997 3.8244 C 0 0 0 0 0 0 -2.3866 1.0660 3.8769 C 0 0 0 0 0 0 -2.8941 -0.1441 3.3590 C 0 0 0 0 0 0 -4.2575 -0.4657 3.5017 C 0 0 0 0 0 0 -5.1462 0.4097 4.1701 C 0 0 0 0 0 0 -4.6254 1.6187 4.6904 C 0 0 0 0 0 0 -3.2622 1.9429 4.5475 C 0 0 0 0 0 0 -6.4616 0.0966 4.3103 N 0 0 0 0 0 0 -7.3497 0.7955 5.2359 C 0 0 0 0 0 0 -7.1140 -0.9462 3.5220 C 0 0 0 0 0 0 -1.7273 1.0311 -1.3654 H 0 0 0 0 0 0 -0.6735 2.4412 -1.4240 H 0 0 0 0 0 0 -0.1657 0.9309 -2.1761 H 0 0 0 0 0 0 -0.0227 -0.1712 0.0569 H 0 0 0 0 0 0 1.0126 1.2430 0.0139 H 0 0 0 0 0 0 -0.5995 -0.1106 5.2900 H 0 0 0 0 0 0 0.4017 1.3410 5.4954 H 0 0 0 0 0 0 1.3959 -0.7010 6.4935 H 0 0 0 0 0 0 3.2606 -2.0688 7.3607 H 0 0 0 0 0 0 5.0091 -2.9106 5.8575 H 0 0 0 0 0 0 3.0523 -1.0194 2.4966 H 0 0 0 0 0 0 5.0709 -2.0786 2.2643 H 0 0 0 0 0 0 5.1577 -5.4272 2.9884 H 0 0 0 0 0 0 6.5931 -5.7975 3.9719 H 0 0 0 0 0 0 5.1772 -5.0348 4.7319 H 0 0 0 0 0 0 -2.2378 -0.8321 2.8466 H 0 0 0 0 0 0 -4.6036 -1.4027 3.0942 H 0 0 0 0 0 0 -5.2649 2.3252 5.1960 H 0 0 0 0 0 0 -2.8965 2.8760 4.9495 H 0 0 0 0 0 0 -7.6353 1.7665 4.8293 H 0 0 0 0 0 0 -8.2620 0.2311 5.4326 H 0 0 0 0 0 0 -6.8603 0.9545 6.1977 H 0 0 0 0 0 0 -6.8590 -1.9333 3.9094 H 0 0 0 0 0 0 -8.2004 -0.8499 3.5338 H 0 0 0 0 0 0 -6.8018 -0.8940 2.4779 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 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 22 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC01077371 > 6_R_5_22_8_7 > -38.987 > 0.000122367 > 1 > 6_R_5_22_8_7 > 6_R_5_22_8_7 > ZINC01077371-446 $$$$ ZINC01078142 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.0329 -3.7787 1.6524 C 0 0 0 0 0 0 9.8824 -3.1147 0.4061 O 0 0 0 0 0 0 10.7013 -2.0403 0.1388 C 0 0 0 0 0 0 10.5713 -1.4396 -1.1281 C 0 0 0 0 0 0 11.3639 -0.3337 -1.4880 C 0 0 0 0 0 0 12.3002 0.1971 -0.5760 C 0 0 0 0 0 0 12.4453 -0.4074 0.6890 C 0 0 0 0 0 0 11.6518 -1.5144 1.0478 C 0 0 0 0 0 0 13.0646 1.2595 -0.8830 N 0 0 0 0 0 0 12.7398 2.5682 -1.9568 S 0 0 0 0 0 0 12.7436 1.9934 -3.3100 O 0 0 0 0 0 0 13.6913 3.6141 -1.5586 O 0 0 0 0 0 0 11.0796 3.0731 -1.5088 C 0 0 0 0 0 0 10.8635 3.7226 -0.2792 C 0 0 0 0 0 0 9.5557 4.0907 0.0946 C 0 0 0 0 0 0 8.4670 3.8290 -0.7717 C 0 0 0 0 0 0 8.6935 3.1611 -1.9948 C 0 0 0 0 0 0 10.0007 2.7898 -2.3684 C 0 0 0 0 0 0 7.1261 4.1302 -0.4085 N 0 0 0 0 0 0 6.6014 5.3120 0.0248 C 0 0 0 0 0 0 7.4473 6.7600 0.0722 S 0 0 0 0 0 0 5.3013 5.0784 0.3669 N 0 0 0 0 0 0 4.3273 5.8929 0.8314 C 0 0 0 0 0 0 4.4179 7.1008 1.0390 O 0 0 0 0 0 0 2.9822 5.1962 1.1103 C 0 0 0 0 0 0 2.5947 5.2557 2.6067 C 0 0 0 0 0 0 1.1359 5.7182 2.6587 C 0 0 0 0 0 0 0.9736 6.5827 1.4133 C 0 0 0 0 0 0 1.8127 5.8660 0.3539 C 0 0 0 0 0 0 9.3367 -4.6159 1.7003 H 0 0 0 0 0 0 11.0400 -4.1808 1.7713 H 0 0 0 0 0 0 9.8071 -3.1145 2.4877 H 0 0 0 0 0 0 9.8595 -1.8388 -1.8355 H 0 0 0 0 0 0 11.2516 0.0875 -2.4759 H 0 0 0 0 0 0 13.1611 -0.0245 1.4016 H 0 0 0 0 0 0 11.7922 -1.9418 2.0285 H 0 0 0 0 0 0 13.8392 1.4538 -0.2704 H 0 0 0 0 0 0 11.7019 3.9306 0.3692 H 0 0 0 0 0 0 9.3962 4.5820 1.0443 H 0 0 0 0 0 0 7.8724 2.9398 -2.6611 H 0 0 0 0 0 0 10.1829 2.2876 -3.3075 H 0 0 0 0 0 0 6.4794 3.3819 -0.5921 H 0 0 0 0 0 0 4.9900 4.1290 0.2843 H 0 0 0 0 0 0 3.0383 4.1532 0.7965 H 0 0 0 0 0 0 3.2141 5.9745 3.1480 H 0 0 0 0 0 0 2.7248 4.2929 3.1017 H 0 0 0 0 0 0 0.8994 6.2579 3.5768 H 0 0 0 0 0 0 0.4689 4.8568 2.5990 H 0 0 0 0 0 0 -0.0685 6.7060 1.1156 H 0 0 0 0 0 0 1.3863 7.5764 1.5986 H 0 0 0 0 0 0 1.2088 5.1010 -0.1354 H 0 0 0 0 0 0 2.1384 6.5582 -0.4254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 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 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01078142 > 17.9897 > 6.95186e-05 > 1 > ZINC01078142-447 $$$$ ZINC01080781 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.7473 0.0156 -7.6893 C 0 0 0 0 0 0 -5.4520 -0.0121 -7.3418 C 0 0 0 0 0 0 -4.3699 -0.7344 -8.1195 C 0 0 0 0 0 0 -3.3444 0.1764 -8.6133 N 0 0 0 0 0 0 -3.2845 0.8847 -9.7691 C 0 0 0 0 0 0 -2.1637 1.6103 -9.8670 N 0 0 0 0 0 0 -1.4554 1.3858 -8.7139 N 0 0 0 0 0 0 -2.1975 0.5383 -8.0019 C 0 0 0 0 0 0 -1.7531 -0.0649 -6.4094 S 0 0 0 0 0 0 -0.2533 0.9289 -6.1491 C 0 0 0 0 0 0 0.2931 0.6554 -4.7675 C 0 0 0 0 0 0 1.2082 -0.3019 -4.6747 N 0 0 0 0 0 0 1.5734 -0.4986 -3.4301 C 0 0 0 0 0 0 1.1768 0.1204 -2.3420 N 0 0 0 0 0 0 0.2584 1.0480 -2.5916 C 0 0 0 0 0 0 -0.2233 1.3773 -3.7820 N 0 0 0 0 0 0 -0.2367 1.7646 -1.4933 N 0 0 0 0 0 0 0.2868 1.5943 -0.1290 C 0 0 0 0 0 0 -0.8282 1.5684 0.9311 C 0 0 0 0 0 0 -1.7196 2.8092 0.8289 C 0 0 0 0 0 0 -2.2686 2.9193 -0.5964 C 0 0 0 0 0 0 -1.1307 2.9250 -1.6321 C 0 0 0 0 0 0 2.5077 -1.4674 -3.2497 N 0 0 0 0 0 0 -4.2804 0.9151 -10.8442 C 0 0 0 0 0 0 -4.2760 1.5360 -12.0644 C 0 0 0 0 0 0 -5.5128 1.2208 -12.6931 C 0 0 0 0 0 0 -6.1882 0.4283 -11.8103 C 0 0 0 0 0 0 -5.4520 0.2337 -10.6824 O 0 0 0 0 0 0 -7.1034 -0.4906 -8.5750 H 0 0 0 0 0 0 -7.4723 0.5486 -7.0911 H 0 0 0 0 0 0 -5.1332 0.5077 -6.4485 H 0 0 0 0 0 0 -4.7893 -1.3001 -8.9503 H 0 0 0 0 0 0 -3.9093 -1.4782 -7.4692 H 0 0 0 0 0 0 -0.4854 1.9902 -6.2469 H 0 0 0 0 0 0 0.4937 0.6840 -6.9051 H 0 0 0 0 0 0 0.8697 0.6792 -0.0253 H 0 0 0 0 0 0 0.9770 2.4134 0.0741 H 0 0 0 0 0 0 -1.4318 0.6692 0.7997 H 0 0 0 0 0 0 -0.3908 1.5024 1.9279 H 0 0 0 0 0 0 -1.1435 3.7020 1.0752 H 0 0 0 0 0 0 -2.5371 2.7504 1.5479 H 0 0 0 0 0 0 -2.8675 3.8249 -0.6982 H 0 0 0 0 0 0 -2.9385 2.0824 -0.7991 H 0 0 0 0 0 0 -0.5313 3.8291 -1.5230 H 0 0 0 0 0 0 -1.5793 2.9823 -2.6237 H 0 0 0 0 0 0 2.9778 -1.4866 -2.3609 H 0 0 0 0 0 0 2.9917 -1.7908 -4.0698 H 0 0 0 0 0 0 -3.4699 2.1450 -12.4479 H 0 0 0 0 0 0 -5.8631 1.5351 -13.6659 H 0 0 0 0 0 0 -7.1534 -0.0579 -11.8235 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC01080781 > -201.447 > 7.72932e-05 > 1 > ZINC01080781-448 $$$$ ZINC01085138 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 0.3626 13.9824 -1.4528 C 0 0 0 0 0 0 0.2818 12.5617 -1.4806 O 0 0 0 0 0 0 1.3039 11.8482 -0.8932 C 0 0 0 0 0 0 1.2552 10.4509 -0.9131 C 0 0 0 0 0 0 2.3208 9.7595 -0.3138 C 0 0 0 0 0 0 3.3117 10.4497 0.2737 N 0 0 0 0 0 0 3.2712 11.7713 0.2389 C 0 0 0 0 0 0 2.3162 12.5123 -0.3142 N 0 0 0 0 0 0 4.3133 12.3797 0.8472 O 0 0 0 0 0 0 4.3572 13.8018 0.8533 C 0 0 0 0 0 0 2.2301 8.3470 -0.3354 N 0 0 0 0 0 0 3.1823 7.4261 -0.1141 C 0 0 0 0 0 0 4.3898 7.6438 -0.0316 O 0 0 0 0 0 0 2.6708 6.0130 -0.1242 C 0 0 0 0 0 0 3.4581 4.9863 -0.6860 C 0 0 0 0 0 0 2.9987 3.6556 -0.6978 C 0 0 0 0 0 0 1.7432 3.3222 -0.1361 C 0 0 0 0 0 0 0.9624 4.3513 0.4426 C 0 0 0 0 0 0 1.4237 5.6818 0.4543 C 0 0 0 0 0 0 1.2797 1.9667 -0.1461 N 0 0 0 0 0 0 1.2907 1.1700 -1.2317 C 0 0 0 0 0 0 1.6590 1.4741 -2.3667 O 0 0 0 0 0 0 0.7542 -0.2240 -0.9109 C 0 0 2 0 0 0 1.5292 -0.9688 -1.0952 H 0 0 0 0 0 0 -0.6010 -0.5931 -1.5826 C 0 0 2 0 0 0 -0.6659 -0.4437 -2.6617 H 0 0 0 0 0 0 -1.6033 0.2157 -0.7412 C 0 0 0 0 0 0 -1.1468 -0.4284 0.5793 C 0 0 2 0 0 0 -1.7079 -0.1295 1.4662 H 0 0 0 0 0 0 0.3772 -0.1107 0.5818 C 0 0 2 0 0 0 0.9459 -0.7940 1.2136 H 0 0 0 0 0 0 0.7498 1.3325 0.9174 C 0 0 0 0 0 0 0.5621 1.8017 2.0403 O 0 0 0 0 0 0 -1.2877 -1.8870 0.1899 C 0 0 0 0 0 0 -0.9613 -1.9855 -1.1026 C 0 0 0 0 0 0 -0.5068 14.4057 -1.9549 H 0 0 0 0 0 0 0.3725 14.3596 -0.4291 H 0 0 0 0 0 0 1.2535 14.3395 -1.9714 H 0 0 0 0 0 0 0.4271 9.9515 -1.3915 H 0 0 0 0 0 0 4.3920 14.2026 -0.1608 H 0 0 0 0 0 0 3.4965 14.2238 1.3741 H 0 0 0 0 0 0 5.2557 14.1332 1.3729 H 0 0 0 0 0 0 1.3257 7.9645 -0.5437 H 0 0 0 0 0 0 4.4232 5.2223 -1.1136 H 0 0 0 0 0 0 3.6242 2.8945 -1.1427 H 0 0 0 0 0 0 0.0064 4.1271 0.8950 H 0 0 0 0 0 0 0.8161 6.4380 0.9296 H 0 0 0 0 0 0 -2.6437 -0.0121 -0.9866 H 0 0 0 0 0 0 -1.4818 1.2988 -0.7933 H 0 0 0 0 0 0 -1.5730 -2.6822 0.8645 H 0 0 0 0 0 0 -0.9226 -2.8784 -1.7109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 35 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 34 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 34 35 2 0 0 0 34 50 1 0 0 0 35 51 1 0 0 0 M END > ZINC01085138 > 23_R_21_30_25_24 > 25_R_23_35_27_26 > 28_S_30_34_27_29 > 30_S_32_23_28_31 > -15.767 > 8.87263e-05 > 1 > 23_R_21_30_25_24 > 25_R_23_35_27_26 > 28_S_30_34_27_29 > 30_S_32_23_28_31 > 23_R_21_30_25_24 > 25_R_23_35_27_26 > 28_S_30_34_27_29 > 30_S_32_23_28_31 > ZINC01085138-449 $$$$ ZINC01085741 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1803 -5.9915 -4.6648 C 0 0 0 0 0 0 4.9374 -5.4495 -3.9891 C 0 0 0 0 0 0 3.8895 -6.3248 -3.6311 C 0 0 0 0 0 0 2.7334 -5.8213 -3.0020 C 0 0 0 0 0 0 2.6323 -4.4438 -2.7280 C 0 0 0 0 0 0 3.6712 -3.5637 -3.0885 C 0 0 0 0 0 0 4.8267 -4.0688 -3.7172 C 0 0 0 0 0 0 1.1673 -3.8062 -1.9142 S 0 0 0 0 0 0 0.0427 -4.7138 -2.1780 O 0 0 0 0 0 0 1.0526 -2.3658 -2.1891 O 0 0 0 0 0 0 1.5493 -3.9585 -0.2416 N 0 0 1 0 0 0 1.4771 -5.2629 0.4221 C 0 0 0 0 0 0 2.2439 -5.0804 1.7310 C 0 0 0 0 0 0 3.2816 -4.0170 1.3838 C 0 0 0 0 0 0 2.5505 -3.0837 0.3975 C 0 0 2 0 0 0 3.2628 -2.7332 -0.3494 H 0 0 0 0 0 0 1.9521 -1.8201 1.0464 C 0 0 0 0 0 0 2.3323 -1.4402 2.1541 O 0 0 0 0 0 0 1.0261 -1.1735 0.3263 N 0 0 0 0 0 0 0.3878 -0.0448 0.7141 N 0 0 0 0 0 0 -0.4736 0.4378 -0.1087 C 0 0 0 0 0 0 -1.2398 1.6587 0.1839 C 0 0 0 0 0 0 -1.0731 2.3678 1.3947 C 0 0 0 0 0 0 -1.8228 3.5329 1.6425 C 0 0 0 0 0 0 -2.7439 3.9996 0.6854 C 0 0 0 0 0 0 -2.9233 3.3004 -0.5337 C 0 0 0 0 0 0 -2.1660 2.1351 -0.7686 C 0 0 0 0 0 0 -3.7999 3.6828 -1.5255 O 0 0 0 0 0 0 -4.5822 4.8492 -1.3153 C 0 0 0 0 0 0 5.9470 -6.8737 -5.2618 H 0 0 0 0 0 0 6.6206 -5.2461 -5.3281 H 0 0 0 0 0 0 6.9249 -6.2692 -3.9184 H 0 0 0 0 0 0 3.9659 -7.3826 -3.8397 H 0 0 0 0 0 0 1.9222 -6.4811 -2.7298 H 0 0 0 0 0 0 3.5754 -2.5073 -2.8834 H 0 0 0 0 0 0 5.6239 -3.3925 -3.9920 H 0 0 0 0 0 0 0.4387 -5.5601 0.5771 H 0 0 0 0 0 0 1.9563 -6.0171 -0.2027 H 0 0 0 0 0 0 1.5733 -4.7012 2.5042 H 0 0 0 0 0 0 2.6882 -6.0067 2.0963 H 0 0 0 0 0 0 4.1324 -4.4791 0.8822 H 0 0 0 0 0 0 3.6715 -3.5192 2.2727 H 0 0 0 0 0 0 0.7845 -1.5459 -0.5893 H 0 0 0 0 0 0 -0.6577 -0.0603 -1.0629 H 0 0 0 0 0 0 -0.3696 2.0211 2.1394 H 0 0 0 0 0 0 -1.6896 4.0691 2.5707 H 0 0 0 0 0 0 -3.3001 4.8963 0.9115 H 0 0 0 0 0 0 -2.3060 1.6045 -1.6993 H 0 0 0 0 0 0 -3.9550 5.7336 -1.1955 H 0 0 0 0 0 0 -5.2217 5.0142 -2.1824 H 0 0 0 0 0 0 -5.2297 4.7433 -0.4439 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 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 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 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 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 43 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01085741 > 15_R_11_17_14_16 > 2.18274 > 9.01513e-05 > 1 > 11_S_8_15_12 > 15_R_11_17_14_16 > 11_S_8_15_12 > 15_R_11_17_14_16 > ZINC01085741-450 $$$$ ZINC01087340 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5732 -5.1801 -3.1168 C 0 0 0 0 0 0 0.5226 -4.3768 -2.4457 C 0 0 0 0 0 0 0.7452 -3.0347 -2.8147 C 0 0 0 0 0 0 1.7471 -2.2817 -2.1721 C 0 0 0 0 0 0 2.5353 -2.8657 -1.1579 C 0 0 0 0 0 0 2.3254 -4.2156 -0.8044 C 0 0 0 0 0 0 1.3211 -4.9672 -1.4449 C 0 0 0 0 0 0 3.5920 -2.0384 -0.4498 C 0 0 0 0 0 0 2.8182 -0.7707 0.6066 S 0 0 0 0 0 0 2.3372 -1.7314 2.0871 C 0 0 0 0 0 0 1.0500 -2.5508 1.9620 C 0 0 0 0 0 0 0.8361 -3.4501 2.7714 O 0 0 0 0 0 0 0.2071 -2.1875 0.9817 N 0 0 0 0 0 0 -0.9556 -2.8361 0.4890 C 0 0 0 0 0 0 -1.7237 -2.1315 -0.4641 C 0 0 0 0 0 0 -2.8427 -2.7365 -1.0682 C 0 0 0 0 0 0 -3.1977 -4.0515 -0.7160 C 0 0 0 0 0 0 -2.4455 -4.7646 0.2348 C 0 0 0 0 0 0 -1.3282 -4.1578 0.8406 C 0 0 0 0 0 0 -4.5894 -4.8406 -1.5200 S 0 0 0 0 0 0 -4.8345 -4.1535 -2.7969 O 0 0 0 0 0 0 -4.3806 -6.2956 -1.4829 O 0 0 0 0 0 0 -5.9225 -4.4782 -0.4702 N 0 0 0 0 0 0 -6.0846 -5.2254 0.7932 C 0 0 0 0 0 0 -5.6281 -4.3935 2.0060 C 0 0 0 0 0 0 -6.3185 -3.0248 2.0346 C 0 0 0 0 0 0 -6.0633 -2.2890 0.7139 C 0 0 0 0 0 0 -6.5241 -3.1302 -0.4903 C 0 0 0 0 0 0 -0.1769 -5.7101 -3.9830 H 0 0 0 0 0 0 -0.9959 -5.9133 -2.4289 H 0 0 0 0 0 0 -1.3847 -4.5329 -3.4513 H 0 0 0 0 0 0 0.1419 -2.5760 -3.5850 H 0 0 0 0 0 0 1.9040 -1.2502 -2.4534 H 0 0 0 0 0 0 2.9185 -4.6776 -0.0284 H 0 0 0 0 0 0 1.1581 -5.9957 -1.1560 H 0 0 0 0 0 0 4.2079 -1.5427 -1.2010 H 0 0 0 0 0 0 4.2582 -2.6678 0.1413 H 0 0 0 0 0 0 3.1566 -2.3915 2.3726 H 0 0 0 0 0 0 2.1987 -1.0344 2.9135 H 0 0 0 0 0 0 0.5343 -1.3971 0.4446 H 0 0 0 0 0 0 -1.4452 -1.1304 -0.7594 H 0 0 0 0 0 0 -3.4216 -2.2085 -1.8116 H 0 0 0 0 0 0 -2.7207 -5.7794 0.4817 H 0 0 0 0 0 0 -0.7537 -4.7411 1.5438 H 0 0 0 0 0 0 -7.1365 -5.4916 0.9025 H 0 0 0 0 0 0 -5.5378 -6.1681 0.7478 H 0 0 0 0 0 0 -4.5472 -4.2572 1.9827 H 0 0 0 0 0 0 -5.8436 -4.9373 2.9266 H 0 0 0 0 0 0 -5.9505 -2.4339 2.8740 H 0 0 0 0 0 0 -7.3910 -3.1539 2.1861 H 0 0 0 0 0 0 -5.0027 -2.0552 0.6238 H 0 0 0 0 0 0 -6.5860 -1.3318 0.7154 H 0 0 0 0 0 0 -6.2850 -2.6234 -1.4260 H 0 0 0 0 0 0 -7.6092 -3.2375 -0.4735 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 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 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01087340 > -6.91238 > 8.51992e-05 > 1 > ZINC01087340-451 $$$$ ZINC01087827 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5903 8.2330 -2.1181 C 0 0 0 0 0 0 -0.9669 6.8332 -2.1542 C 0 0 0 0 0 0 0.0998 6.7248 -1.1473 N 0 0 0 0 0 0 1.4849 6.9450 -1.5969 C 0 0 0 0 0 0 2.0280 5.7622 -2.4144 C 0 0 0 0 0 0 -0.2393 6.0643 0.4217 S 0 0 0 0 0 0 -1.6607 6.3163 0.7020 O 0 0 0 0 0 0 0.8063 6.5411 1.3388 O 0 0 0 0 0 0 -0.0241 4.3021 0.1759 C 0 0 0 0 0 0 1.1835 3.6827 0.5502 C 0 0 0 0 0 0 1.3495 2.2978 0.3461 C 0 0 0 0 0 0 0.3056 1.5249 -0.2120 C 0 0 0 0 0 0 -0.9031 2.1604 -0.5884 C 0 0 0 0 0 0 -1.0690 3.5464 -0.3891 C 0 0 0 0 0 0 0.5094 0.0534 -0.4356 C 0 0 0 0 0 0 1.6201 -0.3799 -0.7329 O 0 0 0 0 0 0 -0.5766 -0.7016 -0.1985 N 0 0 0 0 0 0 -0.7441 -2.1072 -0.3339 C 0 0 0 0 0 0 -1.8633 -2.6892 0.3195 C 0 0 0 0 0 0 -2.1227 -4.0754 0.2272 C 0 0 0 0 0 0 -1.2432 -4.8559 -0.5372 C 0 0 0 0 0 0 -0.1599 -4.3008 -1.1837 C 0 0 0 0 0 0 0.1217 -2.9272 -1.1085 C 0 0 0 0 0 0 0.5140 -5.2720 -1.8527 O 0 0 0 0 0 0 -0.1764 -6.4690 -1.5998 C 0 0 0 0 0 0 -1.2815 -6.1914 -0.7773 O 0 0 0 0 0 0 -0.6878 -7.0268 -2.9312 C 0 0 0 0 0 0 0.7602 -7.4224 -0.8518 C 0 0 0 0 0 0 -2.0158 8.4471 -1.1367 H 0 0 0 0 0 0 -0.8502 9.0032 -2.3357 H 0 0 0 0 0 0 -2.3911 8.3225 -2.8522 H 0 0 0 0 0 0 -0.5790 6.6239 -3.1505 H 0 0 0 0 0 0 -1.7334 6.0840 -1.9549 H 0 0 0 0 0 0 1.5255 7.8593 -2.1899 H 0 0 0 0 0 0 2.1240 7.1218 -0.7307 H 0 0 0 0 0 0 1.4514 5.5905 -3.3226 H 0 0 0 0 0 0 3.0581 5.9515 -2.7173 H 0 0 0 0 0 0 2.0266 4.8382 -1.8386 H 0 0 0 0 0 0 1.9773 4.2750 0.9827 H 0 0 0 0 0 0 2.2821 1.8236 0.6215 H 0 0 0 0 0 0 -1.7050 1.5974 -1.0445 H 0 0 0 0 0 0 -1.9895 4.0393 -0.6664 H 0 0 0 0 0 0 -1.3641 -0.1929 0.1677 H 0 0 0 0 0 0 -2.5331 -2.0775 0.9061 H 0 0 0 0 0 0 -2.9687 -4.5242 0.7261 H 0 0 0 0 0 0 0.9759 -2.5366 -1.6408 H 0 0 0 0 0 0 0.1517 -7.2329 -3.5951 H 0 0 0 0 0 0 -1.2441 -7.9483 -2.7598 H 0 0 0 0 0 0 -1.3453 -6.2998 -3.4081 H 0 0 0 0 0 0 1.0854 -6.9636 0.0822 H 0 0 0 0 0 0 0.2412 -8.3540 -0.6265 H 0 0 0 0 0 0 1.6365 -7.6386 -1.4628 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01087827 > 7.52259 > 5.08187e-05 > 1 > ZINC01087827-452 $$$$ ZINC01088370 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.4589 4.8193 -3.9268 C 0 0 0 0 0 0 -0.1236 3.5116 -3.2018 C 0 0 0 0 0 0 -1.0847 3.2197 -2.0408 C 0 0 0 0 0 0 -0.7149 1.9593 -1.3806 N 0 0 0 0 0 0 -1.4796 0.7537 -1.7391 C 0 0 0 0 0 0 -2.8866 0.7479 -1.1138 C 0 0 0 0 0 0 -3.6717 -0.5197 -1.4662 C 0 0 0 0 0 0 0.3543 1.9672 -0.0141 S 0 0 0 0 0 0 0.9432 0.6242 0.0931 O 0 0 0 0 0 0 1.2094 3.1571 -0.1382 O 0 0 0 0 0 0 -0.7541 2.2192 1.3717 C 0 0 0 0 0 0 -1.2128 3.5168 1.6681 C 0 0 0 0 0 0 -2.0937 3.7182 2.7503 C 0 0 0 0 0 0 -2.5092 2.6227 3.5470 C 0 0 0 0 0 0 -2.0444 1.3247 3.2339 C 0 0 0 0 0 0 -1.1607 1.1219 2.1546 C 0 0 0 0 0 0 -3.4653 2.8135 4.6909 C 0 0 0 0 0 0 -4.2637 1.9281 4.9879 O 0 0 0 0 0 0 -3.3105 3.9621 5.3621 N 0 0 0 0 0 0 -4.0357 4.5093 6.4591 C 0 0 0 0 0 0 -5.0829 3.8411 7.1389 C 0 0 0 0 0 0 -5.7490 4.4506 8.2199 C 0 0 0 0 0 0 -5.3578 5.7486 8.6242 C 0 0 0 0 0 0 -4.3158 6.4159 7.9501 C 0 0 0 0 0 0 -3.6429 5.8052 6.8604 C 0 0 0 0 0 0 -2.6401 6.4329 6.1973 N 0 0 0 0 0 0 -2.2733 7.6667 6.5910 C 0 0 0 0 0 0 -2.8839 8.3437 7.6586 C 0 0 0 0 0 0 -3.9264 7.7076 8.3532 C 0 0 0 0 0 0 -6.7537 3.7249 8.8189 O 0 0 0 0 0 0 -7.4440 4.3024 9.9172 C 0 0 0 0 0 0 0.2407 4.9992 -4.7434 H 0 0 0 0 0 0 -1.4635 4.7916 -4.3494 H 0 0 0 0 0 0 -0.4011 5.6708 -3.2481 H 0 0 0 0 0 0 0.9001 3.5617 -2.8271 H 0 0 0 0 0 0 -0.1470 2.6870 -3.9152 H 0 0 0 0 0 0 -2.1097 3.1736 -2.4074 H 0 0 0 0 0 0 -1.0491 4.0320 -1.3145 H 0 0 0 0 0 0 -1.5489 0.6895 -2.8256 H 0 0 0 0 0 0 -0.9251 -0.1308 -1.4220 H 0 0 0 0 0 0 -2.8174 0.8246 -0.0301 H 0 0 0 0 0 0 -3.4561 1.6163 -1.4439 H 0 0 0 0 0 0 -3.1578 -1.4131 -1.1097 H 0 0 0 0 0 0 -4.6617 -0.5032 -1.0097 H 0 0 0 0 0 0 -3.8041 -0.6161 -2.5442 H 0 0 0 0 0 0 -0.8842 4.3476 1.0610 H 0 0 0 0 0 0 -2.4517 4.7175 2.9546 H 0 0 0 0 0 0 -2.3673 0.4803 3.8280 H 0 0 0 0 0 0 -0.8008 0.1312 1.9163 H 0 0 0 0 0 0 -2.5765 4.5802 5.0398 H 0 0 0 0 0 0 -5.4004 2.8496 6.8546 H 0 0 0 0 0 0 -5.8443 6.2469 9.4478 H 0 0 0 0 0 0 -1.4687 8.1286 6.0369 H 0 0 0 0 0 0 -2.5533 9.3350 7.9366 H 0 0 0 0 0 0 -4.4144 8.2047 9.1789 H 0 0 0 0 0 0 -6.7686 4.5100 10.7482 H 0 0 0 0 0 0 -7.9567 5.2206 9.6277 H 0 0 0 0 0 0 -8.1995 3.6025 10.2745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC01088370 > -30.3792 > 8.85686e-05 > 1 > ZINC01088370-453 $$$$ ZINC01094195 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -7.4117 3.3321 -0.7346 C 0 0 0 0 0 0 -5.9529 2.9383 -0.4988 C 0 0 0 0 0 0 -5.8691 1.5218 -0.5296 O 0 0 0 0 0 0 -4.6313 0.9171 -0.4324 C 0 0 0 0 0 0 -3.4419 1.6361 -0.1435 C 0 0 0 0 0 0 -2.1988 0.9808 -0.0153 C 0 0 0 0 0 0 -2.1387 -0.4182 -0.2011 C 0 0 0 0 0 0 -3.3086 -1.1424 -0.4881 C 0 0 0 0 0 0 -4.5563 -0.4896 -0.6002 C 0 0 0 0 0 0 -5.7753 -1.3039 -0.9291 C 0 0 0 0 0 0 -6.5309 -1.0028 -1.8536 O 0 0 0 0 0 0 -5.9580 -2.3733 -0.1440 N 0 0 0 0 0 0 -7.1072 -3.1921 -0.2327 N 0 0 0 0 0 0 -7.4777 -3.8386 -1.4912 C 0 0 2 0 0 0 -7.8881 -3.1017 -2.1827 H 0 0 0 0 0 0 -8.8141 -4.9958 -1.0656 S 0 0 0 0 0 0 -8.8957 -4.4801 0.6659 C 0 0 0 0 0 0 -7.7356 -3.5303 0.8944 C 0 0 0 0 0 0 -7.4095 -3.1408 2.0149 O 0 0 0 0 0 0 -6.3312 -4.6091 -2.1381 C 0 0 0 0 0 0 -5.5653 -5.5339 -1.3920 C 0 0 0 0 0 0 -4.4996 -6.2271 -1.9979 C 0 0 0 0 0 0 -4.1929 -6.0009 -3.3532 C 0 0 0 0 0 0 -4.9534 -5.0831 -4.1027 C 0 0 0 0 0 0 -6.0201 -4.3907 -3.4972 C 0 0 0 0 0 0 -1.0571 1.7851 0.2586 N 0 0 0 0 0 0 0.1320 1.4227 0.7702 C 0 0 0 0 0 0 0.4288 0.2839 1.1198 O 0 0 0 0 0 0 1.1527 2.5406 0.9326 C 0 0 0 0 0 0 -7.5330 4.4152 -0.7237 H 0 0 0 0 0 0 -7.7619 2.9633 -1.6990 H 0 0 0 0 0 0 -8.0577 2.9126 0.0369 H 0 0 0 0 0 0 -5.6225 3.3185 0.4688 H 0 0 0 0 0 0 -5.3247 3.3761 -1.2761 H 0 0 0 0 0 0 -3.4696 2.7046 -0.0014 H 0 0 0 0 0 0 -1.2040 -0.9564 -0.1410 H 0 0 0 0 0 0 -3.2370 -2.2099 -0.6418 H 0 0 0 0 0 0 -5.4378 -2.5555 0.7016 H 0 0 0 0 0 0 -9.8360 -3.9664 0.8646 H 0 0 0 0 0 0 -8.8207 -5.3427 1.3276 H 0 0 0 0 0 0 -5.7970 -5.7171 -0.3528 H 0 0 0 0 0 0 -3.9186 -6.9347 -1.4240 H 0 0 0 0 0 0 -3.3756 -6.5327 -3.8189 H 0 0 0 0 0 0 -4.7183 -4.9090 -5.1429 H 0 0 0 0 0 0 -6.5939 -3.6828 -4.0786 H 0 0 0 0 0 0 -1.1682 2.7714 0.0897 H 0 0 0 0 0 0 2.0906 2.1429 1.3221 H 0 0 0 0 0 0 1.3590 3.0153 -0.0265 H 0 0 0 0 0 0 0.7886 3.2939 1.6309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 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 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01094195 > 14_R_16_13_20_15 > -0.308378 > 0.000108752 > 1 > 14_R_16_13_20_15 > 14_R_16_13_20_15 > ZINC01094195-454 $$$$ ZINC01102534 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.4509 -1.2136 -8.5612 C 0 0 0 0 0 0 7.1731 -1.8552 -7.3600 C 0 0 0 0 0 0 8.6717 -1.4990 -7.4690 C 0 0 0 0 0 0 7.0488 -3.3891 -7.4474 C 0 0 0 0 0 0 6.5322 -1.3611 -6.0502 C 0 0 0 0 0 0 5.1607 -1.6119 -5.8084 C 0 0 0 0 0 0 4.5408 -1.1764 -4.6219 C 0 0 0 0 0 0 5.2826 -0.4763 -3.6518 C 0 0 0 0 0 0 6.6497 -0.2235 -3.8750 C 0 0 0 0 0 0 7.2681 -0.6599 -5.0628 C 0 0 0 0 0 0 4.6139 -0.0203 -2.3719 C 0 0 0 0 0 0 4.2599 -1.1563 -1.5288 N 0 0 2 0 0 0 3.9772 -0.8942 0.1371 S 0 0 0 0 0 0 5.0558 -0.0241 0.6271 O 0 0 0 0 0 0 3.7360 -2.2148 0.7329 O 0 0 0 0 0 0 2.4435 0.0294 0.1246 C 0 0 0 0 0 0 1.2740 -0.5917 -0.3459 C 0 0 0 0 0 0 0.0644 0.1298 -0.3832 C 0 0 0 0 0 0 0.0089 1.4791 0.0514 C 0 0 0 0 0 0 1.2058 2.0895 0.5112 C 0 0 0 0 0 0 2.4161 1.3689 0.5505 C 0 0 0 0 0 0 -1.2366 2.1918 -0.0095 N 0 0 0 0 0 0 -2.3445 1.7357 -0.8466 C 0 0 0 0 0 0 -3.3664 2.8769 -0.8559 C 0 0 0 0 0 0 -3.0068 3.7322 0.3561 C 0 0 0 0 0 0 -1.6025 3.2743 0.7089 C 0 0 0 0 0 0 -0.9422 3.8590 1.5653 O 0 0 0 0 0 0 6.5051 -0.1253 -8.5152 H 0 0 0 0 0 0 6.8960 -1.5244 -9.5069 H 0 0 0 0 0 0 5.3962 -1.4852 -8.6007 H 0 0 0 0 0 0 9.2526 -1.9491 -6.6630 H 0 0 0 0 0 0 9.0975 -1.8599 -8.4058 H 0 0 0 0 0 0 8.8326 -0.4206 -7.4423 H 0 0 0 0 0 0 6.0099 -3.7183 -7.4568 H 0 0 0 0 0 0 7.5145 -3.7764 -8.3541 H 0 0 0 0 0 0 7.5347 -3.8706 -6.5979 H 0 0 0 0 0 0 4.5687 -2.1467 -6.5359 H 0 0 0 0 0 0 3.4937 -1.3844 -4.4552 H 0 0 0 0 0 0 7.2347 0.3042 -3.1352 H 0 0 0 0 0 0 8.3172 -0.4425 -5.1886 H 0 0 0 0 0 0 3.7174 0.5559 -2.6037 H 0 0 0 0 0 0 5.2855 0.6461 -1.8278 H 0 0 0 0 0 0 4.8821 -1.9499 -1.6698 H 0 0 0 0 0 0 1.3179 -1.6209 -0.6721 H 0 0 0 0 0 0 -0.8171 -0.3800 -0.7418 H 0 0 0 0 0 0 1.2249 3.1199 0.8344 H 0 0 0 0 0 0 3.3221 1.8395 0.9042 H 0 0 0 0 0 0 -2.0120 1.4917 -1.8567 H 0 0 0 0 0 0 -2.7836 0.8405 -0.4034 H 0 0 0 0 0 0 -3.2631 3.4671 -1.7678 H 0 0 0 0 0 0 -4.3922 2.5088 -0.8140 H 0 0 0 0 0 0 -3.0312 4.7998 0.1365 H 0 0 0 0 0 0 -3.6671 3.5324 1.2003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 M END > ZINC01102534 > 7.07821 > 0.000126191 > 1 > 12_R_13_11_43 > 12_R_13_11_43 > ZINC01102534-455 $$$$ ZINC01105994 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.0629 -4.2556 1.5746 C 0 0 0 0 0 0 -2.7390 -3.8052 0.1419 C 0 0 0 0 0 0 -2.4151 -5.0023 -0.7666 C 0 0 0 0 0 0 -3.8659 -2.9426 -0.4377 C 0 0 0 0 0 0 -5.1227 -3.5493 -0.6650 C 0 0 0 0 0 0 -6.1965 -2.8156 -1.1989 C 0 0 0 0 0 0 -6.0275 -1.4561 -1.5071 C 0 0 0 0 0 0 -4.7867 -0.8344 -1.2825 C 0 0 0 0 0 0 -3.6924 -1.5658 -0.7572 C 0 0 0 0 0 0 -2.4417 -0.9419 -0.4905 N 0 0 0 0 0 0 -1.8747 0.1211 -1.0846 C 0 0 0 0 0 0 -2.4010 0.8275 -1.9409 O 0 0 0 0 0 0 -0.5055 0.4640 -0.5762 C 0 0 0 0 0 0 0.4403 -0.5413 -0.2754 C 0 0 0 0 0 0 1.7329 -0.1881 0.1583 C 0 0 0 0 0 0 2.1082 1.1650 0.2885 C 0 0 0 0 0 0 1.1643 2.1787 -0.0222 C 0 0 0 0 0 0 -0.1313 1.8181 -0.4488 C 0 0 0 0 0 0 1.5100 3.9486 0.0957 S 0 0 0 0 0 0 0.2234 4.6520 0.2082 O 0 0 0 0 0 0 2.5598 4.1975 1.0927 O 0 0 0 0 0 0 2.1580 4.3646 -1.4550 N 0 0 0 0 0 0 3.5522 4.0177 -1.7784 C 0 0 0 0 0 0 3.6164 2.7668 -2.6748 C 0 0 0 0 0 0 2.7915 2.9368 -3.8209 O 0 0 0 0 0 0 1.4237 3.1268 -3.4790 C 0 0 0 0 0 0 1.2618 4.3978 -2.6244 C 0 0 0 0 0 0 3.7317 1.4894 0.7849 Cl 0 0 0 0 0 0 -3.9530 -4.8844 1.6093 H 0 0 0 0 0 0 -2.2402 -4.8279 2.0043 H 0 0 0 0 0 0 -3.2411 -3.3975 2.2236 H 0 0 0 0 0 0 -1.8193 -3.2278 0.2024 H 0 0 0 0 0 0 -1.5704 -5.5728 -0.3794 H 0 0 0 0 0 0 -3.2571 -5.6886 -0.8567 H 0 0 0 0 0 0 -2.1525 -4.6687 -1.7713 H 0 0 0 0 0 0 -5.2735 -4.5920 -0.4281 H 0 0 0 0 0 0 -7.1503 -3.2946 -1.3678 H 0 0 0 0 0 0 -6.8509 -0.8850 -1.9109 H 0 0 0 0 0 0 -4.7020 0.2173 -1.5125 H 0 0 0 0 0 0 -1.8657 -1.4006 0.1937 H 0 0 0 0 0 0 0.1942 -1.5869 -0.3963 H 0 0 0 0 0 0 2.4545 -0.9616 0.3796 H 0 0 0 0 0 0 -0.8448 2.5939 -0.6911 H 0 0 0 0 0 0 4.0034 4.8608 -2.3021 H 0 0 0 0 0 0 4.1351 3.8780 -0.8674 H 0 0 0 0 0 0 3.3122 1.8722 -2.1328 H 0 0 0 0 0 0 4.6425 2.5974 -3.0021 H 0 0 0 0 0 0 1.0447 2.2467 -2.9595 H 0 0 0 0 0 0 0.8418 3.2198 -4.3963 H 0 0 0 0 0 0 0.2247 4.5248 -2.3117 H 0 0 0 0 0 0 1.5105 5.2732 -3.2251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01105994 > 9.99061 > 6.49671e-05 > 1 > ZINC01105994-456 $$$$ ZINC01108189 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -0.2139 5.0613 1.2256 C 0 0 0 0 0 0 -0.8834 3.6973 1.0102 C 0 0 0 0 0 0 0.0899 2.5098 1.1685 C 0 0 1 0 0 0 0.9586 2.7694 0.5636 H 0 0 0 0 0 0 0.6601 2.2785 2.6037 C 0 0 0 0 0 0 1.4724 0.9515 2.7917 C 0 0 2 0 0 0 1.7254 0.5238 1.8269 H 0 0 0 0 0 0 0.7500 -0.2008 3.5426 C 0 0 0 0 0 0 1.1164 -0.4295 4.8947 C 0 0 0 0 0 0 0.6352 -1.5343 5.6176 C 0 0 0 0 0 0 -0.2281 -2.4509 5.0021 C 0 0 0 0 0 0 -0.6350 -2.2367 3.6754 C 0 0 0 0 0 0 -0.1866 -1.1149 2.9378 C 0 0 0 0 0 0 -0.8547 -0.9416 1.6036 C 0 0 0 0 0 0 -1.1415 -1.8826 0.8632 O 0 0 0 0 0 0 -1.2865 0.4370 1.3273 C 0 0 0 0 0 0 -0.4328 1.1965 0.5995 C 0 0 0 0 0 0 0.4112 0.6556 -0.5654 C 0 0 0 0 0 0 0.2535 1.5042 -1.8355 C 0 0 0 0 0 0 -2.3419 0.9451 2.3206 C 0 0 0 0 0 0 -3.6657 1.2615 1.6116 C 0 0 0 0 0 0 2.7695 1.2879 3.3954 N 0 0 1 0 0 0 4.1997 1.2252 2.4465 S 0 0 0 0 0 0 5.2985 1.6312 3.3327 O 0 0 0 0 0 0 4.2167 -0.0681 1.7488 O 0 0 0 0 0 0 3.9381 2.5345 1.2532 C 0 0 0 0 0 0 3.7741 2.2220 -0.1097 C 0 0 0 0 0 0 3.5121 3.2523 -1.0342 C 0 0 0 0 0 0 3.4181 4.5898 -0.5942 C 0 0 0 0 0 0 3.6030 4.8980 0.7709 C 0 0 0 0 0 0 3.8641 3.8687 1.6971 C 0 0 0 0 0 0 3.1292 5.6943 -1.5895 C 0 0 0 0 0 0 0.1708 5.1657 2.2400 H 0 0 0 0 0 0 0.6150 5.2087 0.5329 H 0 0 0 0 0 0 -0.9261 5.8704 1.0613 H 0 0 0 0 0 0 -1.3018 3.6778 0.0027 H 0 0 0 0 0 0 -1.7326 3.6134 1.6850 H 0 0 0 0 0 0 1.3066 3.1328 2.8025 H 0 0 0 0 0 0 -0.0912 2.3559 3.3854 H 0 0 0 0 0 0 1.8099 0.2262 5.3993 H 0 0 0 0 0 0 0.9496 -1.6898 6.6395 H 0 0 0 0 0 0 -0.5894 -3.3097 5.5494 H 0 0 0 0 0 0 -1.3304 -2.9352 3.2292 H 0 0 0 0 0 0 0.1051 -0.3569 -0.8291 H 0 0 0 0 0 0 1.4634 0.5870 -0.2980 H 0 0 0 0 0 0 0.6035 2.5266 -1.6939 H 0 0 0 0 0 0 0.8248 1.0747 -2.6589 H 0 0 0 0 0 0 -0.7904 1.5497 -2.1479 H 0 0 0 0 0 0 -2.5466 0.1968 3.0890 H 0 0 0 0 0 0 -2.0224 1.8204 2.8707 H 0 0 0 0 0 0 -4.4154 1.6112 2.3219 H 0 0 0 0 0 0 -3.5370 2.0368 0.8557 H 0 0 0 0 0 0 -4.0672 0.3769 1.1153 H 0 0 0 0 0 0 2.7583 2.1518 3.9295 H 0 0 0 0 0 0 3.8418 1.1944 -0.4374 H 0 0 0 0 0 0 3.3808 3.0094 -2.0794 H 0 0 0 0 0 0 3.5453 5.9221 1.1119 H 0 0 0 0 0 0 4.0093 4.0923 2.7437 H 0 0 0 0 0 0 4.0582 6.0552 -2.0318 H 0 0 0 0 0 0 2.4837 5.3354 -2.3918 H 0 0 0 0 0 0 2.6288 6.5351 -1.1081 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC01108189 > 3_S_17_5_2_4 > 6_R_22_8_5_7 > 51.4461 > 9.07343e-05 > 1 > 3_S_17_5_2_4 > 6_R_22_8_5_7 > 22_S_23_6_54 > 3_S_17_5_2_4 > 6_R_22_8_5_7 > 22_S_23_6_54 > ZINC01108189-457 $$$$ ZINC01108286 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.7839 0.2178 1.1924 C 0 0 0 0 0 0 -0.0146 1.2583 0.3932 C 0 0 0 0 0 0 0.9080 2.2103 -0.3823 C 0 0 0 0 0 0 -0.9825 2.0236 1.2852 C 0 0 0 0 0 0 -0.5066 2.8277 2.3421 C 0 0 0 0 0 0 -1.4082 3.5316 3.1629 C 0 0 0 0 0 0 -2.7993 3.4400 2.9462 C 0 0 0 0 0 0 -3.2750 2.6398 1.8800 C 0 0 0 0 0 0 -2.3718 1.9365 1.0599 C 0 0 0 0 0 0 -3.6393 4.1925 3.8113 N 0 0 0 0 0 0 -4.9687 4.1308 4.0046 C 0 0 0 0 0 0 -5.7247 3.3554 3.4251 O 0 0 0 0 0 0 -5.5521 5.1047 5.0287 C 0 0 0 0 0 0 -4.3120 5.9466 6.0736 S 0 0 0 0 0 0 -5.4001 6.9236 7.0611 C 0 0 0 0 0 0 -6.7314 6.9726 6.9340 N 0 0 0 0 0 0 -7.1820 7.8648 7.9016 N 0 0 0 0 0 0 -6.0893 8.2905 8.5452 C 0 0 0 0 0 0 -4.9780 7.7217 8.0522 N 0 0 0 0 0 0 -3.6512 7.9163 8.4891 C 0 0 0 0 0 0 -3.0103 6.9224 9.2587 C 0 0 0 0 0 0 -1.6861 7.1172 9.6978 C 0 0 0 0 0 0 -1.0020 8.3043 9.3702 C 0 0 0 0 0 0 -1.6412 9.2974 8.6023 C 0 0 0 0 0 0 -2.9645 9.1040 8.1607 C 0 0 0 0 0 0 -6.0938 9.2661 9.6815 C 0 0 0 0 0 0 -5.5400 10.4825 9.2002 O 0 0 0 0 0 0 -5.4852 11.4844 10.1997 C 0 0 0 0 0 0 1.4132 0.6852 1.9498 H 0 0 0 0 0 0 0.1153 -0.4779 1.7006 H 0 0 0 0 0 0 1.4317 -0.3671 0.5391 H 0 0 0 0 0 0 -0.6048 0.7121 -0.3443 H 0 0 0 0 0 0 1.5583 1.6600 -1.0627 H 0 0 0 0 0 0 0.3268 2.9134 -0.9800 H 0 0 0 0 0 0 1.5443 2.7907 0.2859 H 0 0 0 0 0 0 0.5542 2.9080 2.5277 H 0 0 0 0 0 0 -1.0179 4.1403 3.9653 H 0 0 0 0 0 0 -4.3290 2.5522 1.6644 H 0 0 0 0 0 0 -2.7583 1.3301 0.2538 H 0 0 0 0 0 0 -3.1770 4.8527 4.4194 H 0 0 0 0 0 0 -6.1380 5.8510 4.4912 H 0 0 0 0 0 0 -6.2446 4.5557 5.6680 H 0 0 0 0 0 0 -3.5292 6.0083 9.5103 H 0 0 0 0 0 0 -1.1944 6.3547 10.2847 H 0 0 0 0 0 0 0.0143 8.4529 9.7071 H 0 0 0 0 0 0 -1.1174 10.2084 8.3511 H 0 0 0 0 0 0 -3.4537 9.8701 7.5753 H 0 0 0 0 0 0 -7.1173 9.4159 10.0290 H 0 0 0 0 0 0 -5.5078 8.8647 10.5097 H 0 0 0 0 0 0 -6.4812 11.7237 10.5751 H 0 0 0 0 0 0 -4.8598 11.1725 11.0373 H 0 0 0 0 0 0 -5.0562 12.3952 9.7819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 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 13 42 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01108286 > 9.21648 > 0.000101471 > 1 > ZINC01108286-458 $$$$ ZINC01109125 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.1520 3.4535 2.3939 C 0 0 0 0 0 0 4.8583 2.6965 2.0734 C 0 0 2 0 0 0 4.1901 2.7057 2.9357 H 0 0 0 0 0 0 5.0794 1.2557 1.5994 C 0 0 0 0 0 0 3.9463 0.9991 0.6068 C 0 0 2 0 0 0 4.3142 0.4132 -0.2358 H 0 0 0 0 0 0 3.6272 2.4194 0.1491 C 0 0 0 0 0 0 2.9452 2.6802 -0.8386 O 0 0 0 0 0 0 4.1805 3.2974 0.9855 O 0 0 0 0 0 0 2.7292 0.2966 1.2508 C 0 0 0 0 0 0 1.6492 -0.1442 0.2387 C 0 0 0 0 0 0 0.4085 -0.7277 0.9206 C 0 0 0 0 0 0 0.5706 -1.4980 1.8641 O 0 0 0 0 0 0 -0.7706 -0.3174 0.4026 N 0 0 0 0 0 0 -2.0613 -0.6067 0.7336 C 0 0 0 0 0 0 -2.6296 -1.6411 1.9274 S 0 0 0 0 0 0 -2.8644 0.0852 -0.1195 N 0 0 0 0 0 0 -4.2617 0.0746 -0.1915 C 0 0 0 0 0 0 -5.1519 0.5252 0.6964 C 0 0 0 0 0 0 -6.5484 0.2860 0.1960 C 0 0 2 0 0 0 -7.0305 -0.4319 0.8603 H 0 0 0 0 0 0 -6.2830 -0.3188 -1.1217 N 0 0 0 0 0 0 -4.9485 -0.4393 -1.3531 C 0 0 0 0 0 0 -4.3989 -0.8760 -2.3661 O 0 0 0 0 0 0 -7.3385 -0.7721 -1.9818 C 0 0 0 0 0 0 -8.5654 -1.2087 -1.4243 C 0 0 0 0 0 0 -9.6189 -1.6447 -2.2508 C 0 0 0 0 0 0 -9.4649 -1.6474 -3.6487 C 0 0 0 0 0 0 -8.2554 -1.2112 -4.2184 C 0 0 0 0 0 0 -7.2013 -0.7751 -3.3928 C 0 0 0 0 0 0 -7.3712 1.5852 0.0875 C 0 0 0 0 0 0 -4.8982 1.1905 2.0377 C 0 0 0 0 0 0 6.8166 3.4914 1.5303 H 0 0 0 0 0 0 5.9356 4.4803 2.6900 H 0 0 0 0 0 0 6.6911 2.9783 3.2136 H 0 0 0 0 0 0 5.0954 0.5517 2.4321 H 0 0 0 0 0 0 6.0349 1.1662 1.0800 H 0 0 0 0 0 0 2.2802 0.9500 2.0017 H 0 0 0 0 0 0 3.0742 -0.5838 1.7955 H 0 0 0 0 0 0 2.0570 -0.9025 -0.4304 H 0 0 0 0 0 0 1.3524 0.6960 -0.3884 H 0 0 0 0 0 0 -0.6487 0.3307 -0.3544 H 0 0 0 0 0 0 -2.4413 0.4528 -0.9564 H 0 0 0 0 0 0 -8.7170 -1.2270 -0.3558 H 0 0 0 0 0 0 -10.5466 -1.9806 -1.8104 H 0 0 0 0 0 0 -10.2726 -1.9835 -4.2830 H 0 0 0 0 0 0 -8.1337 -1.2097 -5.2919 H 0 0 0 0 0 0 -6.2919 -0.4362 -3.8669 H 0 0 0 0 0 0 -6.8710 2.3239 -0.5397 H 0 0 0 0 0 0 -8.3554 1.4010 -0.3436 H 0 0 0 0 0 0 -7.5319 2.0339 1.0679 H 0 0 0 0 0 0 -3.8323 1.3072 2.2314 H 0 0 0 0 0 0 -5.3516 2.1805 2.0718 H 0 0 0 0 0 0 -5.3221 0.5871 2.8407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 31 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 29 2 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01109125 > 2_R_9_4_1_3 > 5_R_7_4_10_6 > 20_R_22_19_31_21 > 39.542 > 8.94036e-05 > 1 > 2_R_9_4_1_3 > 5_R_7_4_10_6 > 20_R_22_19_31_21 > 2_R_9_4_1_3 > 5_R_7_4_10_6 > 20_R_22_19_31_21 > ZINC01109125-459 $$$$ ZINC01111597 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.7273 3.7039 11.6300 C 0 0 0 0 0 0 -7.9358 3.5824 10.3441 C 0 0 0 0 0 0 -6.5311 3.7062 10.3631 C 0 0 0 0 0 0 -5.7943 3.5905 9.1682 C 0 0 0 0 0 0 -6.4615 3.3451 7.9512 C 0 0 0 0 0 0 -7.8641 3.2268 7.9289 C 0 0 0 0 0 0 -8.6007 3.3421 9.1238 C 0 0 0 0 0 0 -5.5583 3.1933 6.4432 S 0 0 0 0 0 0 -4.1589 2.0616 6.7747 C 0 0 1 0 0 0 -3.6066 2.4624 7.6241 H 0 0 0 0 0 0 -4.6746 0.6626 7.1531 C 0 0 0 0 0 0 -3.1383 1.9834 5.6253 C 0 0 0 0 0 0 -2.2019 1.1900 5.7015 O 0 0 0 0 0 0 -3.3474 2.8055 4.5829 N 0 0 0 0 0 0 -2.6038 2.9597 3.3834 C 0 0 0 0 0 0 -1.2452 2.5779 3.2529 C 0 0 0 0 0 0 -0.5670 2.7722 2.0334 C 0 0 0 0 0 0 -1.2436 3.3452 0.9409 C 0 0 0 0 0 0 -2.5842 3.7552 1.0674 C 0 0 0 0 0 0 -3.2611 3.5625 2.2880 C 0 0 0 0 0 0 -0.3842 3.5786 -0.6149 S 0 0 0 0 0 0 1.0582 3.6502 -0.3412 O 0 0 0 0 0 0 -1.0604 4.6502 -1.3603 O 0 0 0 0 0 0 -0.6665 2.1044 -1.4743 N 0 0 0 0 0 0 0.0461 0.8818 -1.0631 C 0 0 0 0 0 0 -0.8707 -0.0457 -0.2430 C 0 0 0 0 0 0 -2.0752 -0.3008 -0.9549 O 0 0 0 0 0 0 -2.8152 0.8886 -1.1978 C 0 0 0 0 0 0 -1.9919 1.8565 -2.0676 C 0 0 0 0 0 0 -8.8344 2.7259 12.0999 H 0 0 0 0 0 0 -8.2281 4.3706 12.3338 H 0 0 0 0 0 0 -9.7235 4.1040 11.4386 H 0 0 0 0 0 0 -6.0128 3.8928 11.2927 H 0 0 0 0 0 0 -4.7209 3.6990 9.1951 H 0 0 0 0 0 0 -8.3761 3.0430 6.9958 H 0 0 0 0 0 0 -9.6765 3.2452 9.0977 H 0 0 0 0 0 0 -3.8526 -0.0192 7.3762 H 0 0 0 0 0 0 -5.3103 0.7003 8.0373 H 0 0 0 0 0 0 -5.2563 0.2244 6.3417 H 0 0 0 0 0 0 -4.2035 3.3378 4.6648 H 0 0 0 0 0 0 -0.7001 2.1422 4.0773 H 0 0 0 0 0 0 0.4690 2.4839 1.9302 H 0 0 0 0 0 0 -3.0838 4.2134 0.2263 H 0 0 0 0 0 0 -4.2916 3.8769 2.3723 H 0 0 0 0 0 0 0.3797 0.3598 -1.9603 H 0 0 0 0 0 0 0.9465 1.1324 -0.5011 H 0 0 0 0 0 0 -1.1004 0.3818 0.7329 H 0 0 0 0 0 0 -0.3667 -0.9940 -0.0551 H 0 0 0 0 0 0 -3.1010 1.3482 -0.2517 H 0 0 0 0 0 0 -3.7418 0.6269 -1.7090 H 0 0 0 0 0 0 -2.5275 2.7943 -2.2179 H 0 0 0 0 0 0 -1.8499 1.4221 -3.0576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01111597 > 9_S_8_12_11_10 > -7.21775 > 8.79509e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC01111597-460 $$$$ ZINC01111688 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -6.1488 8.8375 1.5306 C 0 0 0 0 0 0 -4.7586 8.2583 1.2636 C 0 0 0 0 0 0 -4.3020 7.6281 2.4515 O 0 0 0 0 0 0 -3.0331 7.0859 2.4499 C 0 0 0 0 0 0 -2.1842 7.0261 1.3178 C 0 0 0 0 0 0 -0.8935 6.4614 1.4105 C 0 0 0 0 0 0 -0.4477 5.9522 2.6525 C 0 0 0 0 0 0 -1.2886 5.9994 3.7794 C 0 0 0 0 0 0 -2.5716 6.5628 3.6720 C 0 0 0 0 0 0 -3.3942 6.6203 4.7538 O 0 0 0 0 0 0 -0.0035 6.4312 0.1659 C 0 0 1 0 0 0 -0.6100 6.4030 -0.7412 H 0 0 0 0 0 0 0.9386 7.5949 0.1022 C 0 0 0 0 0 0 0.5633 9.0028 -0.0596 C 0 0 0 0 0 0 -0.6046 9.3738 -0.1864 O 0 0 0 0 0 0 1.7222 9.9339 -0.0855 C 0 0 0 0 0 0 1.5253 11.3298 -0.1721 C 0 0 0 0 0 0 2.6324 12.2002 -0.1905 C 0 0 0 0 0 0 3.9387 11.6792 -0.1229 C 0 0 0 0 0 0 4.1407 10.2879 -0.0378 C 0 0 0 0 0 0 3.0412 9.4075 -0.0187 C 0 0 0 0 0 0 3.2873 8.0514 0.0581 O 0 0 0 0 0 0 2.2065 7.2091 0.1297 C 0 0 0 0 0 0 2.2608 5.7679 0.1788 C 0 0 0 0 0 0 3.2776 5.0778 0.2173 O 0 0 0 0 0 0 0.9767 5.3281 0.1451 N 0 0 0 0 0 0 0.5650 3.9679 0.0663 C 0 0 0 0 0 0 -0.6779 3.6573 -0.3179 N 0 0 0 0 0 0 -0.9160 2.2810 -0.3077 C 0 0 0 0 0 0 0.1724 1.5364 0.0816 C 0 0 0 0 0 0 1.5408 2.5528 0.4608 S 0 0 0 0 0 0 0.2664 0.0513 0.2006 C 0 0 0 0 0 0 -2.2643 1.7647 -0.7009 C 0 0 0 0 0 0 -6.5416 9.3329 0.6426 H 0 0 0 0 0 0 -6.8505 8.0535 1.8156 H 0 0 0 0 0 0 -6.1176 9.5705 2.3370 H 0 0 0 0 0 0 -4.0775 9.0589 0.9692 H 0 0 0 0 0 0 -4.8126 7.5369 0.4468 H 0 0 0 0 0 0 -2.5024 7.4184 0.3641 H 0 0 0 0 0 0 0.5358 5.5190 2.7590 H 0 0 0 0 0 0 -0.9513 5.6065 4.7274 H 0 0 0 0 0 0 -4.2023 7.0342 4.4812 H 0 0 0 0 0 0 0.5238 11.7349 -0.2223 H 0 0 0 0 0 0 2.4789 13.2682 -0.2555 H 0 0 0 0 0 0 4.7880 12.3471 -0.1366 H 0 0 0 0 0 0 5.1446 9.8914 0.0123 H 0 0 0 0 0 0 1.2786 -0.2615 0.4584 H 0 0 0 0 0 0 -0.4057 -0.3174 0.9757 H 0 0 0 0 0 0 -0.0031 -0.4308 -0.7392 H 0 0 0 0 0 0 -2.6801 1.1230 0.0758 H 0 0 0 0 0 0 -2.9727 2.5765 -0.8684 H 0 0 0 0 0 0 -2.2077 1.1815 -1.6197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 26 1 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 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01111688 > 11_S_26_13_6_12 > 3.53059 > 9.01634e-05 > 1 > 11_S_26_13_6_12 > 11_S_26_13_6_12 > ZINC01111688-461 $$$$ ZINC01113695 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.9012 2.3037 7.2328 C 0 0 0 0 0 0 7.9757 1.9397 6.0712 C 0 0 0 0 0 0 7.0207 2.9806 5.9211 O 0 0 0 0 0 0 6.0776 2.8674 4.9255 C 0 0 0 0 0 0 5.9857 1.7738 4.0293 C 0 0 0 0 0 0 4.9832 1.7450 3.0397 C 0 0 0 0 0 0 4.0510 2.7946 2.9118 C 0 0 0 0 0 0 4.1551 3.8856 3.8202 C 0 0 0 0 0 0 5.1527 3.9220 4.8113 C 0 0 0 0 0 0 2.8901 5.0614 3.4752 S 0 0 0 0 0 0 2.3457 4.0235 2.1532 C 0 0 0 0 0 0 3.0187 2.8791 1.9838 N 0 0 0 0 0 0 1.2427 4.4172 1.4110 N 0 0 0 0 0 0 1.0054 4.0279 -0.2498 S 0 0 0 0 0 0 2.1244 4.6533 -0.9695 O 0 0 0 0 0 0 -0.3856 4.4153 -0.5239 O 0 0 0 0 0 0 1.1378 2.2457 -0.3322 C 0 0 0 0 0 0 2.2470 1.6481 -0.9879 C 0 0 0 0 0 0 2.3764 0.2393 -1.0388 C 0 0 0 0 0 0 1.3672 -0.5172 -0.4169 C 0 0 0 0 0 0 0.2899 0.0706 0.2152 C 0 0 0 0 0 0 0.1315 1.4645 0.2799 C 0 0 0 0 0 0 -0.5020 -0.9679 0.7189 N 0 0 0 0 0 0 0.0730 -2.1537 0.4087 C 0 0 0 0 0 0 -0.3574 -3.2654 0.7084 O 0 0 0 0 0 0 1.2085 -1.9014 -0.2844 N 0 0 0 0 0 0 2.1463 -2.8838 -0.8178 C 0 0 0 0 0 0 -1.7394 -0.7606 1.4637 C 0 0 0 0 0 0 9.4174 3.2442 7.0395 H 0 0 0 0 0 0 8.3378 2.4152 8.1594 H 0 0 0 0 0 0 9.6553 1.5324 7.3888 H 0 0 0 0 0 0 7.4777 0.9921 6.2824 H 0 0 0 0 0 0 8.5616 1.8245 5.1579 H 0 0 0 0 0 0 6.6736 0.9434 4.0813 H 0 0 0 0 0 0 4.9192 0.9086 2.3616 H 0 0 0 0 0 0 5.2130 4.7600 5.4893 H 0 0 0 0 0 0 0.8421 5.3051 1.6625 H 0 0 0 0 0 0 2.9985 2.2810 -1.4378 H 0 0 0 0 0 0 3.2164 -0.2308 -1.5291 H 0 0 0 0 0 0 -0.7065 1.9311 0.7765 H 0 0 0 0 0 0 3.1307 -2.7508 -0.3690 H 0 0 0 0 0 0 1.8188 -3.9046 -0.6128 H 0 0 0 0 0 0 2.2385 -2.7724 -1.8982 H 0 0 0 0 0 0 -2.4508 -0.1895 0.8670 H 0 0 0 0 0 0 -2.2108 -1.7080 1.7314 H 0 0 0 0 0 0 -1.5399 -0.2128 2.3848 H 0 0 0 0 0 0 1 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 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 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 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 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 28 1 0 0 0 24 25 2 0 0 0 24 26 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 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01113695 > -4.48093 > 8.11914e-05 > 1 > ZINC01113695-462 $$$$ ZINC01115899 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.3843 2.8148 -1.0635 C 0 0 0 0 0 0 -4.9375 2.3492 0.3441 C 0 0 0 0 0 0 -5.5460 0.9367 0.5437 C 0 0 0 0 0 0 -5.5864 3.2520 1.4220 C 0 0 0 0 0 0 -3.4389 2.4012 0.4566 N 0 0 0 0 0 0 -2.5914 1.3516 0.7044 C 0 0 0 0 0 0 -2.8407 0.1598 0.8861 O 0 0 0 0 0 0 -1.2104 1.8897 0.7235 C 0 0 0 0 0 0 0.0143 1.2396 0.9452 C 0 0 0 0 0 0 1.1828 2.0394 0.9088 C 0 0 0 0 0 0 1.1090 3.4409 0.6472 C 0 0 0 0 0 0 -0.1546 4.0554 0.4444 C 0 0 0 0 0 0 -1.2910 3.2305 0.4870 C 0 0 0 0 0 0 -2.7245 3.5616 0.3142 C 0 0 0 0 0 0 -3.1342 4.6988 0.0806 O 0 0 0 0 0 0 2.3496 4.2882 0.6277 C 0 0 0 0 0 0 2.3131 5.4444 1.0423 O 0 0 0 0 0 0 3.4197 3.6906 0.0763 N 0 0 0 0 0 0 4.7494 4.1663 -0.0908 C 0 0 0 0 0 0 5.1337 5.5201 0.0680 C 0 0 0 0 0 0 6.4723 5.9084 -0.1322 C 0 0 0 0 0 0 7.4440 4.9550 -0.4979 C 0 0 0 0 0 0 7.0658 3.6066 -0.6587 C 0 0 0 0 0 0 5.7272 3.2181 -0.4617 C 0 0 0 0 0 0 8.8906 5.3786 -0.7032 C 0 0 0 0 0 0 9.2697 5.6391 -2.1648 C 0 0 0 0 0 0 8.5399 5.3354 -3.1094 O 0 0 0 0 0 0 10.4764 6.2101 -2.2774 O 0 0 0 0 0 0 10.9730 6.5160 -3.5688 C 0 0 0 0 0 0 -4.9240 2.2126 -1.8479 H 0 0 0 0 0 0 -6.4651 2.7303 -1.1849 H 0 0 0 0 0 0 -5.1364 3.8578 -1.2617 H 0 0 0 0 0 0 -5.3244 0.5301 1.5317 H 0 0 0 0 0 0 -6.6331 0.9548 0.4546 H 0 0 0 0 0 0 -5.1876 0.2258 -0.2024 H 0 0 0 0 0 0 -5.3453 4.3071 1.2905 H 0 0 0 0 0 0 -6.6747 3.1830 1.3949 H 0 0 0 0 0 0 -5.2704 2.9652 2.4258 H 0 0 0 0 0 0 0.0528 0.1775 1.1448 H 0 0 0 0 0 0 2.1362 1.5686 1.1021 H 0 0 0 0 0 0 -0.2447 5.1188 0.2647 H 0 0 0 0 0 0 3.2494 2.7494 -0.2348 H 0 0 0 0 0 0 4.4218 6.2865 0.3338 H 0 0 0 0 0 0 6.7449 6.9465 -0.0085 H 0 0 0 0 0 0 7.8000 2.8673 -0.9449 H 0 0 0 0 0 0 5.4625 2.1800 -0.5986 H 0 0 0 0 0 0 9.0862 6.2820 -0.1257 H 0 0 0 0 0 0 9.5480 4.6045 -0.3082 H 0 0 0 0 0 0 11.0647 5.6130 -4.1738 H 0 0 0 0 0 0 10.3113 7.2136 -4.0842 H 0 0 0 0 0 0 11.9581 6.9753 -3.4900 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 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 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 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 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01115899 > 63.3916 > 8.80603e-05 > 1 > ZINC01115899-463 $$$$ ZINC01117622 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.2767 -11.8397 2.7131 C 0 0 0 0 0 0 4.9234 -12.0178 1.4749 C 0 0 0 0 0 0 4.6687 -11.1274 0.4134 C 0 0 0 0 0 0 3.7684 -10.0575 0.5844 C 0 0 0 0 0 0 3.1207 -9.8799 1.8265 C 0 0 0 0 0 0 3.3760 -10.7710 2.8879 C 0 0 0 0 0 0 3.4812 -8.9658 -0.7785 S 0 0 0 0 0 0 2.2770 -7.7073 -0.2641 C 0 0 0 0 0 0 1.9769 -6.7253 -1.4080 C 0 0 0 0 0 0 0.9633 -5.6428 -1.0281 C 0 0 0 0 0 0 0.5124 -5.5902 0.1148 O 0 0 0 0 0 0 0.6418 -4.7799 -2.0076 N 0 0 0 0 0 0 -0.2617 -3.6848 -1.9614 C 0 0 0 0 0 0 -1.3685 -3.6308 -1.0780 C 0 0 0 0 0 0 -2.2365 -2.5214 -1.0947 C 0 0 0 0 0 0 -1.9995 -1.4601 -1.9872 C 0 0 0 0 0 0 -0.9240 -1.5200 -2.8936 C 0 0 0 0 0 0 -0.0580 -2.6315 -2.8802 C 0 0 0 0 0 0 -3.0997 -0.0446 -1.9935 S 0 0 0 0 0 0 -4.4379 -0.5046 -1.5942 O 0 0 0 0 0 0 -2.9029 0.6868 -3.2541 O 0 0 0 0 0 0 -2.4988 0.9645 -0.7146 N 0 0 0 0 0 0 -1.4606 1.9765 -0.9632 C 0 0 0 0 0 0 -0.0372 1.3949 -1.0283 C 0 0 0 0 0 0 0.3597 0.4060 0.0856 C 0 0 0 0 0 0 -0.3519 0.6003 1.4353 C 0 0 0 0 0 0 -1.7490 -0.0452 1.4668 C 0 0 0 0 0 0 -2.8449 0.7131 0.6957 C 0 0 0 0 0 0 4.4712 -12.5222 3.5282 H 0 0 0 0 0 0 5.6147 -12.8366 1.3377 H 0 0 0 0 0 0 5.1651 -11.2650 -0.5361 H 0 0 0 0 0 0 2.4270 -9.0698 1.9859 H 0 0 0 0 0 0 2.8793 -10.6335 3.8374 H 0 0 0 0 0 0 2.6737 -7.1691 0.5980 H 0 0 0 0 0 0 1.3590 -8.2036 0.0543 H 0 0 0 0 0 0 1.5936 -7.2762 -2.2674 H 0 0 0 0 0 0 2.9019 -6.2416 -1.7232 H 0 0 0 0 0 0 1.1528 -4.8926 -2.8686 H 0 0 0 0 0 0 -1.5740 -4.4339 -0.3853 H 0 0 0 0 0 0 -3.0827 -2.4738 -0.4249 H 0 0 0 0 0 0 -0.7699 -0.7097 -3.5912 H 0 0 0 0 0 0 0.7674 -2.6596 -3.5766 H 0 0 0 0 0 0 -1.5115 2.7426 -0.1890 H 0 0 0 0 0 0 -1.6870 2.4962 -1.8955 H 0 0 0 0 0 0 0.6566 2.2363 -1.0065 H 0 0 0 0 0 0 0.1246 0.9252 -1.9978 H 0 0 0 0 0 0 0.1948 -0.6155 -0.2578 H 0 0 0 0 0 0 1.4373 0.4807 0.2363 H 0 0 0 0 0 0 0.2520 0.1163 2.2040 H 0 0 0 0 0 0 -0.3957 1.6539 1.7133 H 0 0 0 0 0 0 -2.0688 -0.1167 2.5072 H 0 0 0 0 0 0 -1.6849 -1.0755 1.1216 H 0 0 0 0 0 0 -3.0509 1.6659 1.1845 H 0 0 0 0 0 0 -3.7802 0.1540 0.7456 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 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01117622 > 3.43583 > 0.000116768 > 1 > ZINC01117622-464 $$$$ ZINC01118228 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.4621 -0.3822 0.0992 C 0 0 0 0 0 0 -3.1795 -0.2089 -1.2269 C 0 0 0 0 0 0 -2.6000 -0.6429 -2.4511 C 0 0 0 0 0 0 -1.3289 -1.2594 -2.5235 C 0 0 0 0 0 0 -0.8051 -1.6645 -3.7696 C 0 0 0 0 0 0 -1.5392 -1.4602 -4.9561 C 0 0 0 0 0 0 -2.8065 -0.8483 -4.9045 C 0 0 0 0 0 0 -3.3221 -0.4487 -3.6565 C 0 0 0 0 0 0 -4.5965 0.1695 -3.5834 C 0 0 0 0 0 0 -5.5413 0.5287 -4.4560 N 0 0 0 0 0 0 -6.5710 1.1167 -3.7265 N 0 0 0 0 0 0 -6.2618 1.0913 -2.4219 C 0 0 0 0 0 0 -5.0258 0.5255 -2.3059 N 0 0 0 0 0 0 -4.3937 0.3838 -1.1351 N 0 0 0 0 0 0 -7.1128 1.6325 -1.3672 C 0 0 0 0 0 0 -7.5205 2.9772 -1.4762 C 0 0 0 0 0 0 -8.3518 3.5406 -0.4952 C 0 0 0 0 0 0 -8.7815 2.7738 0.6018 C 0 0 0 0 0 0 -8.3774 1.4289 0.7145 C 0 0 0 0 0 0 -7.5432 0.8394 -0.2721 C 0 0 0 0 0 0 -7.1448 -0.4808 -0.2328 O 0 0 0 0 0 0 -7.5265 -1.2755 0.8800 C 0 0 0 0 0 0 -8.9047 5.2328 -0.6787 S 0 0 0 0 0 0 -10.0357 5.4720 0.2293 O 0 0 0 0 0 0 -7.7092 6.0851 -0.6387 O 0 0 0 0 0 0 -9.4831 5.2903 -2.3077 N 0 0 2 0 0 0 -10.7847 4.7872 -2.7848 C 0 0 0 0 0 0 -11.8898 5.7833 -2.3898 C 0 0 0 0 0 0 -10.7035 4.7026 -4.3189 C 0 0 0 0 0 0 -11.0903 3.3857 -2.2231 C 0 0 0 0 0 0 -1.5125 0.1528 0.0902 H 0 0 0 0 0 0 -3.0565 0.0049 0.9280 H 0 0 0 0 0 0 -2.2688 -1.4376 0.2913 H 0 0 0 0 0 0 -0.7410 -1.4288 -1.6340 H 0 0 0 0 0 0 0.1670 -2.1345 -3.8164 H 0 0 0 0 0 0 -1.1304 -1.7729 -5.9065 H 0 0 0 0 0 0 -3.3777 -0.6871 -5.8084 H 0 0 0 0 0 0 -7.2003 3.5762 -2.3157 H 0 0 0 0 0 0 -9.4271 3.2205 1.3444 H 0 0 0 0 0 0 -8.7342 0.8680 1.5645 H 0 0 0 0 0 0 -7.1057 -2.2746 0.7673 H 0 0 0 0 0 0 -7.1464 -0.8621 1.8152 H 0 0 0 0 0 0 -8.6104 -1.3804 0.9424 H 0 0 0 0 0 0 -8.7292 5.3059 -2.9915 H 0 0 0 0 0 0 -11.6691 6.7883 -2.7516 H 0 0 0 0 0 0 -12.8548 5.4905 -2.8045 H 0 0 0 0 0 0 -12.0147 5.8485 -1.3091 H 0 0 0 0 0 0 -9.9260 4.0096 -4.6442 H 0 0 0 0 0 0 -11.6448 4.3549 -4.7468 H 0 0 0 0 0 0 -10.4873 5.6751 -4.7636 H 0 0 0 0 0 0 -11.2021 3.3972 -1.1386 H 0 0 0 0 0 0 -12.0260 2.9991 -2.6287 H 0 0 0 0 0 0 -10.3108 2.6665 -2.4768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 14 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 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 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 38 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 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 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01118228 > 19.6951 > 0.000129869 > 1 > 26_S_23_27_44 > 26_S_23_27_44 > ZINC01118228-465 $$$$ ZINC01119383 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.2818 15.2787 -1.7735 C 0 0 0 0 0 0 -5.2515 14.3843 -2.5508 C 0 0 0 0 0 0 -5.0271 13.0322 -2.1919 O 0 0 0 0 0 0 -5.7695 12.0636 -2.7617 C 0 0 0 0 0 0 -6.6569 12.2845 -3.5878 O 0 0 0 0 0 0 -5.4086 10.6956 -2.2871 C 0 0 0 0 0 0 -6.0963 9.5775 -2.8110 C 0 0 0 0 0 0 -5.7760 8.2725 -2.3881 C 0 0 0 0 0 0 -4.7501 8.0623 -1.4450 C 0 0 0 0 0 0 -4.0757 9.1764 -0.8974 C 0 0 0 0 0 0 -4.3955 10.4809 -1.3220 C 0 0 0 0 0 0 -4.4993 6.7340 -1.0072 N 0 0 0 0 0 0 -3.3123 6.0793 -0.8975 C 0 0 0 0 0 0 -1.8160 6.6598 -1.3757 S 0 0 0 0 0 0 -3.5546 4.8672 -0.3304 N 0 0 0 0 0 0 -2.6499 3.7960 -0.1038 C 0 0 0 0 0 0 -2.6221 3.2001 1.1736 C 0 0 0 0 0 0 -1.7726 2.1053 1.4272 C 0 0 0 0 0 0 -0.9411 1.5918 0.4089 C 0 0 0 0 0 0 -1.0115 2.1558 -0.8851 C 0 0 0 0 0 0 -1.8603 3.2499 -1.1406 C 0 0 0 0 0 0 -0.0524 0.4135 0.7010 C 0 0 0 0 0 0 -0.5350 -0.5833 1.2382 O 0 0 0 0 0 0 1.2609 0.5056 0.3893 N 0 0 0 0 0 0 1.9797 1.7043 -0.0504 C 0 0 0 0 0 0 3.4602 1.4122 0.1984 C 0 0 0 0 0 0 3.5544 -0.1046 0.1007 C 0 0 0 0 0 0 2.1995 -0.5925 0.6180 C 0 0 0 0 0 0 -3.2464 15.0230 -1.9998 H 0 0 0 0 0 0 -4.4312 16.3274 -2.0303 H 0 0 0 0 0 0 -4.4275 15.1732 -0.6983 H 0 0 0 0 0 0 -5.1035 14.5121 -3.6242 H 0 0 0 0 0 0 -6.2826 14.6612 -2.3258 H 0 0 0 0 0 0 -6.8765 9.7187 -3.5462 H 0 0 0 0 0 0 -6.3167 7.4359 -2.8060 H 0 0 0 0 0 0 -3.3046 9.0383 -0.1529 H 0 0 0 0 0 0 -3.8514 11.3111 -0.8952 H 0 0 0 0 0 0 -5.3289 6.1817 -0.8698 H 0 0 0 0 0 0 -4.4608 4.7397 0.0879 H 0 0 0 0 0 0 -3.2420 3.5826 1.9713 H 0 0 0 0 0 0 -1.7539 1.6564 2.4106 H 0 0 0 0 0 0 -0.4219 1.7469 -1.6924 H 0 0 0 0 0 0 -1.9005 3.6679 -2.1366 H 0 0 0 0 0 0 1.8066 1.8592 -1.1156 H 0 0 0 0 0 0 1.6576 2.6018 0.4810 H 0 0 0 0 0 0 3.7342 1.7330 1.2048 H 0 0 0 0 0 0 4.1174 1.9253 -0.5048 H 0 0 0 0 0 0 4.3944 -0.5149 0.6626 H 0 0 0 0 0 0 3.6768 -0.3984 -0.9429 H 0 0 0 0 0 0 2.2480 -0.8005 1.6884 H 0 0 0 0 0 0 1.8792 -1.5065 0.1149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 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 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01119383 > 49.3823 > 6.57977e-05 > 1 > ZINC01119383-466 $$$$ ZINC01126400 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4062 3.8669 1.9515 C 0 0 0 0 0 0 -1.0807 3.1957 2.3204 C 0 0 0 0 0 0 -0.1474 3.4103 1.2744 O 0 0 0 0 0 0 1.0998 2.9217 1.3790 C 0 0 0 0 0 0 1.4423 2.2512 2.3579 O 0 0 0 0 0 0 1.9897 3.2641 0.2471 C 0 0 0 0 0 0 1.5957 3.9197 -0.9838 C 0 0 0 0 0 0 2.6454 4.0697 -1.8554 C 0 0 0 0 0 0 4.1295 3.4597 -1.2081 S 0 0 0 0 0 0 3.3484 2.9743 0.2803 C 0 0 0 0 0 0 4.0311 2.3629 1.2855 N 0 0 0 0 0 0 5.2971 2.5427 1.6901 C 0 0 0 0 0 0 6.1206 3.2680 1.1350 O 0 0 0 0 0 0 5.6866 1.8022 2.9842 C 0 0 1 0 0 0 6.5708 1.1941 2.7902 H 0 0 0 0 0 0 5.8833 2.7421 4.1614 C 0 0 0 0 0 0 4.5128 2.7565 4.7589 C 0 0 0 0 0 0 3.8384 1.7558 4.3719 N 0 0 0 0 0 0 4.5995 0.9933 3.4486 O 0 0 0 0 0 0 3.9888 3.8365 5.6382 C 0 0 0 0 0 0 4.9183 4.5724 6.4103 C 0 0 0 0 0 0 4.4867 5.6061 7.2632 C 0 0 0 0 0 0 3.1181 5.9154 7.3533 C 0 0 0 0 0 0 2.1838 5.1912 6.5907 C 0 0 0 0 0 0 2.6036 4.1545 5.7341 C 0 0 0 0 0 0 1.6324 3.5101 5.0167 O 0 0 0 0 0 0 2.5821 4.6625 -3.2237 C 0 0 0 0 0 0 1.1435 4.6885 -3.7573 C 0 0 0 0 0 0 0.1772 5.2176 -2.6849 C 0 0 0 0 0 0 0.2095 4.3839 -1.3854 C 0 0 0 0 0 0 -2.2756 4.9402 1.8117 H 0 0 0 0 0 0 -2.8121 3.4530 1.0283 H 0 0 0 0 0 0 -3.1460 3.7199 2.7385 H 0 0 0 0 0 0 -1.2290 2.1256 2.4730 H 0 0 0 0 0 0 -0.6951 3.6110 3.2531 H 0 0 0 0 0 0 3.4883 1.8027 1.9369 H 0 0 0 0 0 0 6.5960 2.3377 4.8793 H 0 0 0 0 0 0 6.2013 3.7425 3.8638 H 0 0 0 0 0 0 5.9740 4.3487 6.3623 H 0 0 0 0 0 0 5.2053 6.1610 7.8497 H 0 0 0 0 0 0 2.7820 6.7078 8.0065 H 0 0 0 0 0 0 1.1331 5.4334 6.6611 H 0 0 0 0 0 0 1.9556 2.7934 4.4772 H 0 0 0 0 0 0 3.2243 4.1055 -3.9070 H 0 0 0 0 0 0 2.9784 5.6778 -3.1867 H 0 0 0 0 0 0 0.8431 3.6773 -4.0351 H 0 0 0 0 0 0 1.0874 5.2906 -4.6648 H 0 0 0 0 0 0 -0.8410 5.2723 -3.0711 H 0 0 0 0 0 0 0.4671 6.2423 -2.4480 H 0 0 0 0 0 0 -0.4354 3.5133 -1.5094 H 0 0 0 0 0 0 -0.2407 4.9908 -0.6002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01126400 > 14_R_19_12_16_15 > 33.5026 > 9.6198e-05 > 1 > 14_R_19_12_16_15 > 14_R_19_12_16_15 > ZINC01126400-467 $$$$ ZINC01126864 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.1386 0.0415 7.9726 C 0 0 0 0 0 0 0.2815 1.2013 7.0858 C 0 0 0 0 0 0 -0.1361 1.2148 5.7405 C 0 0 0 0 0 0 0.2406 2.2702 4.8944 C 0 0 0 0 0 0 1.0389 3.3173 5.3859 C 0 0 0 0 0 0 1.4692 3.3245 6.7368 C 0 0 0 0 0 0 1.0796 2.2599 7.5877 C 0 0 0 0 0 0 1.5270 2.2486 9.0439 C 0 0 0 0 0 0 2.2838 4.3030 7.2777 O 0 0 0 0 0 0 2.6861 5.4371 6.4998 C 0 0 1 0 0 0 1.8723 5.8008 5.8722 H 0 0 0 0 0 0 3.0303 6.5579 7.4898 C 0 0 0 0 0 0 3.9060 5.0962 5.6213 C 0 0 0 0 0 0 4.4013 5.9675 4.9099 O 0 0 0 0 0 0 4.3482 3.8301 5.7029 N 0 0 0 0 0 0 5.4015 3.1679 5.0188 C 0 0 0 0 0 0 5.4807 1.7666 5.1790 C 0 0 0 0 0 0 6.5005 1.0305 4.5443 C 0 0 0 0 0 0 7.4520 1.6981 3.7511 C 0 0 0 0 0 0 7.3803 3.0920 3.5742 C 0 0 0 0 0 0 6.3619 3.8284 4.2116 C 0 0 0 0 0 0 8.7574 0.7645 2.9537 S 0 0 0 0 0 0 8.3211 -0.6348 2.8360 O 0 0 0 0 0 0 9.2078 1.5117 1.7702 O 0 0 0 0 0 0 10.0475 0.8069 4.1141 N 0 0 0 0 0 0 10.8639 2.0287 4.2604 C 0 0 0 0 0 0 10.4714 2.8248 5.5186 C 0 0 0 0 0 0 10.5003 1.9392 6.7699 C 0 0 0 0 0 0 9.5910 0.7221 6.5633 C 0 0 0 0 0 0 9.9930 -0.0659 5.3034 C 0 0 0 0 0 0 -0.8448 0.3797 8.7311 H 0 0 0 0 0 0 -0.6215 -0.7470 7.3947 H 0 0 0 0 0 0 0.7257 -0.3973 8.4715 H 0 0 0 0 0 0 -0.7481 0.4149 5.3483 H 0 0 0 0 0 0 -0.0799 2.2747 3.8626 H 0 0 0 0 0 0 1.3132 4.0957 4.6912 H 0 0 0 0 0 0 0.6988 1.9880 9.7022 H 0 0 0 0 0 0 1.8959 3.2182 9.3768 H 0 0 0 0 0 0 2.3237 1.5188 9.1858 H 0 0 0 0 0 0 3.8496 6.2674 8.1479 H 0 0 0 0 0 0 3.3280 7.4679 6.9671 H 0 0 0 0 0 0 2.1705 6.8008 8.1136 H 0 0 0 0 0 0 3.7835 3.2672 6.3251 H 0 0 0 0 0 0 4.7556 1.2421 5.7851 H 0 0 0 0 0 0 6.5623 -0.0417 4.6605 H 0 0 0 0 0 0 8.1121 3.5888 2.9540 H 0 0 0 0 0 0 6.3436 4.8974 4.0636 H 0 0 0 0 0 0 11.9127 1.7359 4.3200 H 0 0 0 0 0 0 10.7749 2.6520 3.3697 H 0 0 0 0 0 0 9.4770 3.2530 5.3965 H 0 0 0 0 0 0 11.1502 3.6691 5.6455 H 0 0 0 0 0 0 10.1785 2.5081 7.6427 H 0 0 0 0 0 0 11.5214 1.6100 6.9672 H 0 0 0 0 0 0 8.5541 1.0483 6.4857 H 0 0 0 0 0 0 9.6397 0.0698 7.4359 H 0 0 0 0 0 0 9.3042 -0.8943 5.1333 H 0 0 0 0 0 0 10.9765 -0.5153 5.4455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 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 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01126864 > 10_S_9_13_12_11 > -1.96613 > 7.03632e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC01126864-468 $$$$ ZINC01128645 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.0877 4.3013 0.5551 C 0 0 0 0 0 0 -2.7421 3.6497 0.5589 C 0 0 0 0 0 0 -2.2750 2.4782 -0.0042 C 0 0 0 0 0 0 -0.8834 2.4027 0.3637 C 0 0 0 0 0 0 0.1998 1.5134 0.1642 C 0 0 0 0 0 0 1.4923 1.7914 0.6645 C 0 0 0 0 0 0 1.7131 2.9626 1.4228 C 0 0 0 0 0 0 0.6535 3.8600 1.6566 C 0 0 0 0 0 0 -0.6112 3.5664 1.1230 C 0 0 0 0 0 0 -1.7573 4.3201 1.2380 O 0 0 0 0 0 0 2.5203 0.9568 0.4330 N 0 0 0 0 0 0 2.8008 -0.0820 -0.9189 S 0 0 0 0 0 0 4.2407 -0.3709 -0.8722 O 0 0 0 0 0 0 1.7946 -1.1507 -0.8276 O 0 0 0 0 0 0 2.4495 0.9661 -2.3307 C 0 0 0 0 0 0 1.2257 0.8404 -3.0153 C 0 0 0 0 0 0 0.9405 1.6900 -4.1030 C 0 0 0 0 0 0 1.8829 2.6676 -4.5137 C 0 0 0 0 0 0 3.1070 2.7737 -3.8203 C 0 0 0 0 0 0 3.3940 1.9285 -2.7301 C 0 0 0 0 0 0 1.6867 3.5392 -5.5614 O 0 0 0 0 0 0 0.4567 3.4733 -6.2684 C 0 0 0 0 0 0 -3.0780 1.5584 -0.7980 C 0 0 0 0 0 0 -4.2830 1.6854 -1.0160 O 0 0 0 0 0 0 -2.3445 0.5398 -1.2930 O 0 0 0 0 0 0 -2.9386 -0.5017 -2.0560 C 0 0 0 0 0 0 -2.8466 -0.1613 -3.5506 C 0 0 0 0 0 0 -2.1943 -1.7993 -1.7170 C 0 0 0 0 0 0 -4.8331 3.6501 1.0120 H 0 0 0 0 0 0 -4.0774 5.2400 1.1096 H 0 0 0 0 0 0 -4.4099 4.5167 -0.4637 H 0 0 0 0 0 0 0.0144 0.5991 -0.3771 H 0 0 0 0 0 0 2.6921 3.1874 1.8227 H 0 0 0 0 0 0 0.7995 4.7623 2.2298 H 0 0 0 0 0 0 3.3565 1.1032 0.9747 H 0 0 0 0 0 0 0.5090 0.0977 -2.6976 H 0 0 0 0 0 0 -0.0080 1.5729 -4.6037 H 0 0 0 0 0 0 3.8303 3.5146 -4.1288 H 0 0 0 0 0 0 4.3293 2.0123 -2.1963 H 0 0 0 0 0 0 0.3221 2.5012 -6.7447 H 0 0 0 0 0 0 -0.3916 3.6764 -5.6133 H 0 0 0 0 0 0 0.4531 4.2280 -7.0548 H 0 0 0 0 0 0 -3.9863 -0.6288 -1.7779 H 0 0 0 0 0 0 -3.3793 0.7635 -3.7742 H 0 0 0 0 0 0 -1.8113 -0.0372 -3.8670 H 0 0 0 0 0 0 -3.2901 -0.9503 -4.1582 H 0 0 0 0 0 0 -2.2764 -2.0283 -0.6540 H 0 0 0 0 0 0 -2.6055 -2.6449 -2.2685 H 0 0 0 0 0 0 -1.1327 -1.7270 -1.9564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 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 11 12 1 0 0 0 11 35 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 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 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 25 26 1 0 0 0 26 27 1 0 0 0 26 28 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01128645 > -17.5867 > 4.88307e-05 > 1 > ZINC01128645-469 $$$$ ZINC01130005 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.3675 3.5039 6.0444 C 0 0 0 0 0 0 -4.6584 2.5565 5.2658 O 0 0 0 0 0 0 -4.7082 2.6379 3.9239 C 0 0 0 0 0 0 -5.3835 3.4763 3.3219 O 0 0 0 0 0 0 -3.8721 1.6131 3.2457 C 0 0 0 0 0 0 -3.8940 1.5335 1.8980 C 0 0 0 0 0 0 -3.1921 0.5781 1.1700 N 0 0 0 0 0 0 -2.6925 -0.5121 1.8751 C 0 0 0 0 0 0 -2.5990 -0.5541 3.2215 C 0 0 0 0 0 0 -3.0227 0.6450 4.0863 C 0 0 1 0 0 0 -1.8099 1.3507 4.6922 C 0 0 0 0 0 0 -0.8388 1.9413 3.8534 C 0 0 0 0 0 0 0.2792 2.5917 4.4080 C 0 0 0 0 0 0 0.4332 2.6556 5.8059 C 0 0 0 0 0 0 -0.5304 2.0695 6.6479 C 0 0 0 0 0 0 -1.6502 1.4182 6.0929 C 0 0 0 0 0 0 -0.3724 2.1367 8.0002 O 0 0 0 0 0 0 -2.1081 -1.7960 3.8743 C 0 0 0 0 0 0 -1.7195 -2.7874 3.2520 O 0 0 0 0 0 0 -2.1359 -1.7331 5.2179 O 0 0 0 0 0 0 -1.6485 -2.8279 5.9730 C 0 0 0 0 0 0 -2.6702 0.9020 -0.1500 C 0 0 0 0 0 0 -1.3768 1.6917 -0.0695 C 0 0 0 0 0 0 -1.4127 3.1108 -0.0428 C 0 0 0 0 0 0 -0.2225 3.8605 0.0985 C 0 0 0 0 0 0 0.9853 3.1549 0.2134 C 0 0 0 0 0 0 1.0240 1.7763 0.1853 C 0 0 0 0 0 0 -0.1419 1.0083 0.0433 C 0 0 0 0 0 0 2.3056 1.3543 0.3260 O 0 0 0 0 0 0 3.0814 2.5185 0.4503 C 0 0 0 0 0 0 2.2415 3.6419 0.3730 O 0 0 0 0 0 0 -5.0173 4.5158 5.8365 H 0 0 0 0 0 0 -6.4371 3.4558 5.8363 H 0 0 0 0 0 0 -5.2159 3.3019 7.1045 H 0 0 0 0 0 0 -4.4944 2.1988 1.2920 H 0 0 0 0 0 0 -2.4109 -1.3508 1.2524 H 0 0 0 0 0 0 -3.6637 0.2596 4.8805 H 0 0 0 0 0 0 -0.9487 1.8975 2.7789 H 0 0 0 0 0 0 1.0168 3.0408 3.7589 H 0 0 0 0 0 0 1.2907 3.1548 6.2328 H 0 0 0 0 0 0 -2.3926 0.9666 6.7337 H 0 0 0 0 0 0 -1.0687 1.7157 8.4784 H 0 0 0 0 0 0 -1.7348 -2.6129 7.0378 H 0 0 0 0 0 0 -2.2191 -3.7326 5.7591 H 0 0 0 0 0 0 -0.5982 -3.0171 5.7472 H 0 0 0 0 0 0 -3.4118 1.4725 -0.7108 H 0 0 0 0 0 0 -2.4999 -0.0150 -0.7159 H 0 0 0 0 0 0 -2.3589 3.6284 -0.1090 H 0 0 0 0 0 0 -0.2386 4.9398 0.1302 H 0 0 0 0 0 0 -0.0921 -0.0706 0.0467 H 0 0 0 0 0 0 3.8175 2.5554 -0.3535 H 0 0 0 0 0 0 3.5966 2.5125 1.4116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC01130005 > 26.3632 > 7.73933e-05 > 1 > 10_ANR_5_9_11_37 > 10_ANR_5_9_11_37 > ZINC01130005-470 $$$$ ZINC01132589 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.8193 1.3413 0.8483 C 0 0 0 0 0 0 -9.6819 0.9016 1.7881 C 0 0 0 0 0 0 -8.4349 1.6676 1.5567 N 0 0 0 0 0 0 -7.5448 1.1804 0.6421 C 0 0 0 0 0 0 -7.7286 0.1485 -0.0112 O 0 0 0 0 0 0 -6.2801 1.9660 0.4325 C 0 0 0 0 0 0 -5.2793 1.5487 -0.4706 C 0 0 0 0 0 0 -4.1113 2.3221 -0.6303 C 0 0 0 0 0 0 -3.9428 3.5233 0.0944 C 0 0 0 0 0 0 -4.9364 3.9240 1.0171 C 0 0 0 0 0 0 -6.0992 3.1447 1.1713 C 0 0 0 0 0 0 -7.1135 3.5178 2.0698 N 0 0 0 0 0 0 -7.0005 4.3604 2.6131 H 0 0 0 0 0 0 -8.2482 2.8228 2.2699 C 0 0 0 0 0 0 -9.0651 3.2592 3.0782 O 0 0 0 0 0 0 -2.6766 4.3174 -0.0667 C 0 0 0 0 0 0 -1.6006 3.7342 0.0596 O 0 0 0 0 0 0 -2.7693 5.6448 -0.3239 N 0 0 0 0 0 0 -1.5846 6.5130 -0.3099 C 0 0 0 0 0 0 -1.2912 7.0270 -1.7261 C 0 0 0 0 0 0 -2.4560 7.7106 -2.2898 N 0 0 0 0 0 0 -3.6796 6.9086 -2.2614 C 0 0 0 0 0 0 -3.9581 6.3286 -0.8605 C 0 0 0 0 0 0 -2.3990 8.9518 -2.8293 C 0 0 0 0 0 0 -3.1669 9.2779 -3.9691 C 0 0 0 0 0 0 -3.1115 10.5674 -4.5329 C 0 0 0 0 0 0 -2.2839 11.5642 -3.9621 C 0 0 0 0 0 0 -1.5212 11.2389 -2.8248 C 0 0 0 0 0 0 -1.5750 9.9492 -2.2632 C 0 0 0 0 0 0 -2.1686 12.8491 -4.4445 O 0 0 0 0 0 0 -2.9202 13.2023 -5.5964 C 0 0 0 0 0 0 -11.7235 0.7630 1.0410 H 0 0 0 0 0 0 -11.0679 2.3940 0.9884 H 0 0 0 0 0 0 -10.5524 1.1924 -0.1987 H 0 0 0 0 0 0 -9.5105 -0.1701 1.6691 H 0 0 0 0 0 0 -10.0134 0.9977 2.8239 H 0 0 0 0 0 0 -5.4032 0.6342 -1.0347 H 0 0 0 0 0 0 -3.3382 1.9930 -1.3118 H 0 0 0 0 0 0 -4.7978 4.8239 1.5999 H 0 0 0 0 0 0 -1.7741 7.3544 0.3574 H 0 0 0 0 0 0 -0.6999 6.0134 0.0890 H 0 0 0 0 0 0 -1.0376 6.1864 -2.3742 H 0 0 0 0 0 0 -0.4082 7.6660 -1.7177 H 0 0 0 0 0 0 -3.5825 6.1003 -2.9880 H 0 0 0 0 0 0 -4.5414 7.5025 -2.5684 H 0 0 0 0 0 0 -4.8366 5.6896 -0.9345 H 0 0 0 0 0 0 -4.2272 7.1347 -0.1769 H 0 0 0 0 0 0 -3.7946 8.5354 -4.4375 H 0 0 0 0 0 0 -3.7127 10.7636 -5.4067 H 0 0 0 0 0 0 -0.8893 11.9908 -2.3761 H 0 0 0 0 0 0 -0.9896 9.7456 -1.3799 H 0 0 0 0 0 0 -3.9921 13.1089 -5.4170 H 0 0 0 0 0 0 -2.7187 14.2424 -5.8522 H 0 0 0 0 0 0 -2.6422 12.5917 -6.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 14 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01132589 > 23.4702 > 0.000111115 > 1 > ZINC01132589-471 $$$$ ZINC01132641 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.4325 12.4568 6.5833 C 0 0 0 0 0 0 -0.3562 11.6822 5.5476 C 0 0 0 0 0 0 0.1652 11.5086 4.2507 C 0 0 0 0 0 0 -0.5657 10.7850 3.2913 C 0 0 0 0 0 0 -1.8175 10.2335 3.6308 C 0 0 0 0 0 0 -2.3649 10.3940 4.9394 C 0 0 0 0 0 0 -1.6083 11.1261 5.8838 C 0 0 0 0 0 0 -3.6303 9.7281 4.9733 C 0 0 0 0 0 0 -3.8249 9.1948 3.7287 C 0 0 0 0 0 0 -2.7366 9.4901 2.8959 N 0 0 0 0 0 0 -2.5559 9.0896 1.5028 C 0 0 0 0 0 0 -2.0845 7.6268 1.3672 C 0 0 1 0 0 0 -2.8098 6.9812 1.8611 H 0 0 0 0 0 0 -1.9369 7.2162 -0.1118 C 0 0 0 0 0 0 -1.5025 5.8214 -0.2537 N 0 0 0 0 0 0 -0.1629 5.4312 -0.1588 C 0 0 0 0 0 0 0.8022 6.1974 -0.1992 O 0 0 0 0 0 0 -0.0836 3.9493 0.0219 C 0 0 0 0 0 0 1.0970 3.1912 0.1452 C 0 0 0 0 0 0 0.9833 1.7906 0.3121 C 0 0 0 0 0 0 -0.2885 1.1664 0.3550 C 0 0 0 0 0 0 -1.4691 1.9342 0.2322 C 0 0 0 0 0 0 -1.3276 3.3212 0.0675 C 0 0 0 0 0 0 -2.6131 4.5223 -0.1072 S 0 0 0 0 0 0 -3.3012 4.3591 -1.3957 O 0 0 0 0 0 0 -3.3515 4.6527 1.1566 O 0 0 0 0 0 0 -0.8451 7.4776 2.0385 O 0 0 0 0 0 0 -5.0158 8.4308 3.3440 C 0 0 0 0 0 0 -5.2564 8.0447 2.2014 O 0 0 0 0 0 0 -5.9879 8.1063 4.4842 C 0 0 0 0 0 0 -6.0105 9.2020 5.5801 C 0 0 0 0 0 0 -4.6076 9.5862 6.1031 C 0 0 0 0 0 0 1.0787 11.7822 7.1456 H 0 0 0 0 0 0 1.0571 13.2158 6.1111 H 0 0 0 0 0 0 -0.2328 12.9606 7.2850 H 0 0 0 0 0 0 1.1276 11.9264 3.9891 H 0 0 0 0 0 0 -0.1597 10.6506 2.3024 H 0 0 0 0 0 0 -2.0058 11.2533 6.8791 H 0 0 0 0 0 0 -1.8400 9.7622 1.0313 H 0 0 0 0 0 0 -3.4881 9.2500 0.9617 H 0 0 0 0 0 0 -1.2486 7.8746 -0.6436 H 0 0 0 0 0 0 -2.9045 7.3177 -0.6062 H 0 0 0 0 0 0 2.0642 3.6738 0.1140 H 0 0 0 0 0 0 1.8771 1.1899 0.4096 H 0 0 0 0 0 0 -0.3568 0.0955 0.4843 H 0 0 0 0 0 0 -2.4507 1.4838 0.2637 H 0 0 0 0 0 0 -0.1640 7.9101 1.5448 H 0 0 0 0 0 0 -5.6832 7.1536 4.9165 H 0 0 0 0 0 0 -6.9853 7.9631 4.0690 H 0 0 0 0 0 0 -6.6480 8.8958 6.4099 H 0 0 0 0 0 0 -6.4780 10.0918 5.1555 H 0 0 0 0 0 0 -4.2535 8.8168 6.7906 H 0 0 0 0 0 0 -4.6649 10.5087 6.6824 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 32 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01132641 > 12_S_27_14_11_13 > 7.22353 > 9.10288e-05 > 1 > 12_S_27_14_11_13 > 12_S_27_14_11_13 > ZINC01132641-472 $$$$ ZINC01135767 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.2405 -5.6561 2.7216 C 0 0 0 0 0 0 -0.1365 -4.1915 2.4029 C 0 0 0 0 0 0 0.8610 -3.6851 1.4345 C 0 0 0 0 0 0 1.7432 -4.5482 0.7436 C 0 0 0 0 0 0 2.6808 -4.0251 -0.1685 C 0 0 0 0 0 0 2.7450 -2.6379 -0.3972 C 0 0 0 0 0 0 1.8703 -1.7719 0.2864 C 0 0 0 0 0 0 0.9271 -2.2902 1.2017 C 0 0 0 0 0 0 -0.0127 -1.3755 1.9392 C 0 0 0 0 0 0 0.0672 -0.1526 1.8131 O 0 0 0 0 0 0 -0.9149 -2.0016 2.7411 N 0 0 0 0 0 0 -0.9383 -3.3675 2.9965 N 0 0 0 0 0 0 -1.9078 -1.2228 3.4917 C 0 0 0 0 0 0 -3.3275 -1.4045 2.9398 C 0 0 0 0 0 0 -3.5111 -1.4571 1.7241 O 0 0 0 0 0 0 -4.3135 -1.4464 3.8545 N 0 0 0 0 0 0 -5.7096 -1.6196 3.6550 C 0 0 0 0 0 0 -6.2629 -2.2400 2.5094 C 0 0 0 0 0 0 -7.6572 -2.3976 2.3892 C 0 0 0 0 0 0 -8.5221 -1.9285 3.4033 C 0 0 0 0 0 0 -7.9670 -1.3471 4.5623 C 0 0 0 0 0 0 -6.5726 -1.1909 4.6857 C 0 0 0 0 0 0 -10.0119 -2.1157 3.3023 C 0 0 0 0 0 0 -10.5933 -2.6654 4.2381 O 0 0 0 0 0 0 -10.6541 -1.6869 2.1839 N 0 0 0 0 0 0 -12.0569 -2.0553 1.9220 C 0 0 0 0 0 0 -12.9582 -0.8109 1.8481 C 0 0 0 0 0 0 -12.4359 0.1860 0.8072 C 0 0 0 0 0 0 -10.9652 0.5230 1.0798 C 0 0 0 0 0 0 -10.0993 -0.7463 1.1902 C 0 0 0 0 0 0 -1.0245 -5.8503 3.4545 H 0 0 0 0 0 0 0.6968 -6.0306 3.1327 H 0 0 0 0 0 0 -0.4782 -6.2304 1.8261 H 0 0 0 0 0 0 1.7121 -5.6158 0.9021 H 0 0 0 0 0 0 3.3515 -4.6892 -0.6944 H 0 0 0 0 0 0 3.4634 -2.2361 -1.0977 H 0 0 0 0 0 0 1.9200 -0.7065 0.1079 H 0 0 0 0 0 0 -1.8723 -1.5393 4.5346 H 0 0 0 0 0 0 -1.6876 -0.1542 3.5010 H 0 0 0 0 0 0 -4.0260 -1.3036 4.8085 H 0 0 0 0 0 0 -5.6341 -2.6150 1.7151 H 0 0 0 0 0 0 -8.0609 -2.8831 1.5123 H 0 0 0 0 0 0 -8.6181 -1.0200 5.3611 H 0 0 0 0 0 0 -6.1764 -0.7347 5.5811 H 0 0 0 0 0 0 -12.0954 -2.5951 0.9752 H 0 0 0 0 0 0 -12.4568 -2.7464 2.6663 H 0 0 0 0 0 0 -12.9998 -0.3335 2.8284 H 0 0 0 0 0 0 -13.9803 -1.1037 1.6050 H 0 0 0 0 0 0 -13.0401 1.0941 0.8170 H 0 0 0 0 0 0 -12.5347 -0.2417 -0.1915 H 0 0 0 0 0 0 -10.8898 1.0930 2.0071 H 0 0 0 0 0 0 -10.5791 1.1702 0.2913 H 0 0 0 0 0 0 -9.0826 -0.4274 1.4151 H 0 0 0 0 0 0 -10.0512 -1.2519 0.2250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 12 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01135767 > 47.4873 > 5.98771e-05 > 1 > ZINC01135767-473 $$$$ ZINC01136175 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.6798 4.8979 1.4760 C 0 0 0 0 0 0 6.5644 5.4542 0.5867 C 0 0 0 0 0 0 5.4869 4.5345 0.5610 O 0 0 0 0 0 0 4.3904 4.8192 -0.1673 C 0 0 0 0 0 0 4.2597 5.8539 -0.8237 O 0 0 0 0 0 0 3.3488 3.7527 -0.0963 C 0 0 0 0 0 0 2.1459 3.9107 -0.8196 C 0 0 0 0 0 0 1.1446 2.9214 -0.7751 C 0 0 0 0 0 0 1.3266 1.7497 -0.0113 C 0 0 0 0 0 0 2.5259 1.5913 0.7235 C 0 0 0 0 0 0 3.5267 2.5816 0.6775 C 0 0 0 0 0 0 0.2636 0.8060 -0.0037 N 0 0 0 0 0 0 0.2616 -0.4753 0.4002 C 0 0 0 0 0 0 1.2479 -1.1086 0.7678 O 0 0 0 0 0 0 -1.0674 -1.1626 0.2890 C 0 0 0 0 0 0 -2.2681 -0.4994 0.6342 C 0 0 0 0 0 0 -3.5005 -1.1800 0.5625 C 0 0 0 0 0 0 -3.5510 -2.5278 0.1552 C 0 0 0 0 0 0 -2.3525 -3.1954 -0.1842 C 0 0 0 0 0 0 -1.1203 -2.5140 -0.1157 C 0 0 0 0 0 0 -2.3397 -4.9140 -0.7114 S 0 0 0 0 0 0 -3.6337 -5.2532 -1.3206 O 0 0 0 0 0 0 -1.0939 -5.1539 -1.4561 O 0 0 0 0 0 0 -2.2143 -5.7979 0.7783 N 0 0 0 0 0 0 -0.9180 -5.8662 1.4824 C 0 0 0 0 0 0 -0.8819 -4.9143 2.6914 C 0 0 0 0 0 0 -2.0706 -5.1636 3.6273 C 0 0 0 0 0 0 -3.3835 -5.0320 2.8457 C 0 0 0 0 0 0 -3.4097 -5.9733 1.6273 C 0 0 0 0 0 0 -4.7512 -3.1542 0.1320 F 0 0 0 0 0 0 8.0435 3.9427 1.0967 H 0 0 0 0 0 0 8.5243 5.5859 1.5146 H 0 0 0 0 0 0 7.3274 4.7430 2.4960 H 0 0 0 0 0 0 6.9364 5.6176 -0.4259 H 0 0 0 0 0 0 6.2213 6.4164 0.9701 H 0 0 0 0 0 0 1.9874 4.7981 -1.4169 H 0 0 0 0 0 0 0.2380 3.0741 -1.3425 H 0 0 0 0 0 0 2.7038 0.7202 1.3365 H 0 0 0 0 0 0 4.4319 2.4272 1.2470 H 0 0 0 0 0 0 -0.6078 1.1241 -0.3936 H 0 0 0 0 0 0 -2.2536 0.5255 0.9779 H 0 0 0 0 0 0 -4.4164 -0.6755 0.8342 H 0 0 0 0 0 0 -0.2103 -3.0409 -0.3687 H 0 0 0 0 0 0 -0.7604 -6.8929 1.8143 H 0 0 0 0 0 0 -0.1009 -5.6425 0.7952 H 0 0 0 0 0 0 -0.8882 -3.8781 2.3538 H 0 0 0 0 0 0 0.0539 -5.0481 3.2356 H 0 0 0 0 0 0 -2.0524 -4.4576 4.4580 H 0 0 0 0 0 0 -1.9969 -6.1618 4.0607 H 0 0 0 0 0 0 -3.5168 -4.0000 2.5239 H 0 0 0 0 0 0 -4.2283 -5.2550 3.4984 H 0 0 0 0 0 0 -4.3158 -5.8137 1.0407 H 0 0 0 0 0 0 -3.4447 -7.0108 1.9613 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01136175 > 13.6829 > 7.38002e-05 > 1 > ZINC01136175-474 $$$$ ZINC01141654 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7913 -14.9281 -0.6989 C 0 0 0 0 0 0 1.7337 -13.4905 -0.1796 C 0 0 0 0 0 0 2.4320 -12.6575 -1.0933 O 0 0 0 0 0 0 2.5083 -11.3088 -0.8225 C 0 0 0 0 0 0 3.2078 -10.5133 -1.7512 C 0 0 0 0 0 0 3.3385 -9.1249 -1.5609 C 0 0 0 0 0 0 2.7656 -8.5097 -0.4263 C 0 0 0 0 0 0 2.0626 -9.2991 0.5104 C 0 0 0 0 0 0 1.9342 -10.6877 0.3145 C 0 0 0 0 0 0 2.8948 -7.1015 -0.2287 N 0 0 0 0 0 0 1.8530 -6.2969 -0.5892 C 0 0 0 0 0 0 0.8224 -6.7806 -1.0729 O 0 0 0 0 0 0 1.9987 -4.8448 -0.3740 C 0 0 0 0 0 0 0.9678 -4.0232 -0.7037 C 0 0 0 0 0 0 0.8283 -2.5664 -0.5266 C 0 0 0 0 0 0 0.9269 -1.9889 0.7569 C 0 0 0 0 0 0 0.7599 -0.6038 0.9378 C 0 0 0 0 0 0 0.4798 0.2364 -0.1611 C 0 0 0 0 0 0 0.3640 -0.3458 -1.4430 C 0 0 0 0 0 0 0.5302 -1.7346 -1.6318 C 0 0 0 0 0 0 0.3889 -2.3152 -3.0289 C 0 0 0 0 0 0 0.3186 1.5695 0.0116 N 0 0 0 0 0 0 0.7918 2.5800 -0.9369 C 0 0 0 0 0 0 -0.2974 3.6303 -1.2229 C 0 0 0 0 0 0 -0.7264 4.2217 -0.0005 O 0 0 0 0 0 0 -1.2862 3.2509 0.8783 C 0 0 0 0 0 0 -0.2393 2.1728 1.2234 C 0 0 0 0 0 0 3.2897 -4.3788 0.1594 C 0 0 0 0 0 0 3.6105 -3.2079 0.3464 O 0 0 0 0 0 0 4.1868 -5.3215 0.4603 N 0 0 0 0 0 0 4.0582 -6.6424 0.3039 C 0 0 0 0 0 0 4.9871 -7.3727 0.6430 O 0 0 0 0 0 0 1.3301 -15.0051 -1.6837 H 0 0 0 0 0 0 2.8229 -15.2701 -0.7845 H 0 0 0 0 0 0 1.2663 -15.6078 -0.0277 H 0 0 0 0 0 0 2.1918 -13.4393 0.8094 H 0 0 0 0 0 0 0.6933 -13.1732 -0.0933 H 0 0 0 0 0 0 3.6493 -10.9780 -2.6204 H 0 0 0 0 0 0 3.8813 -8.5397 -2.2883 H 0 0 0 0 0 0 1.6154 -8.8440 1.3818 H 0 0 0 0 0 0 1.3884 -11.2542 1.0526 H 0 0 0 0 0 0 0.0697 -4.4784 -1.0973 H 0 0 0 0 0 0 1.1441 -2.6060 1.6157 H 0 0 0 0 0 0 0.8698 -0.1943 1.9302 H 0 0 0 0 0 0 0.1223 0.2721 -2.2939 H 0 0 0 0 0 0 1.2855 -2.8714 -3.3041 H 0 0 0 0 0 0 -0.4663 -2.9898 -3.0767 H 0 0 0 0 0 0 0.2410 -1.5333 -3.7741 H 0 0 0 0 0 0 1.6624 3.0739 -0.5031 H 0 0 0 0 0 0 1.1372 2.1365 -1.8701 H 0 0 0 0 0 0 -1.1443 3.1795 -1.7430 H 0 0 0 0 0 0 0.0966 4.4109 -1.8739 H 0 0 0 0 0 0 -2.1672 2.7981 0.4203 H 0 0 0 0 0 0 -1.6240 3.7490 1.7873 H 0 0 0 0 0 0 -0.7105 1.4186 1.8542 H 0 0 0 0 0 0 0.5712 2.6136 1.8055 H 0 0 0 0 0 0 5.0634 -5.0005 0.8391 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 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 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 M END > ZINC01141654 > 16.0758 > 0.000118477 > 1 > ZINC01141654-475 $$$$ ZINC01141669 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.0445 1.0832 -1.4903 C 0 0 0 0 0 0 -1.8664 0.4782 -2.2352 C 0 0 0 0 0 0 -1.8751 0.5212 -3.6493 C 0 0 0 0 0 0 -0.8263 -0.0537 -4.3928 C 0 0 0 0 0 0 0.2435 -0.6613 -3.7087 C 0 0 0 0 0 0 0.2859 -0.7005 -2.3037 C 0 0 0 0 0 0 -0.7708 -0.1347 -1.5634 C 0 0 0 0 0 0 -0.6750 -0.3144 0.2298 S 0 0 0 0 0 0 -1.3849 0.7951 0.8799 O 0 0 0 0 0 0 0.7090 -0.6375 0.6058 O 0 0 0 0 0 0 -1.6147 -1.7275 0.5000 N 0 0 2 0 0 0 -1.1451 -3.0262 0.0113 C 0 0 0 0 0 0 -1.9289 -3.4518 -1.2461 C 0 0 0 0 0 0 -1.4621 -4.8292 -1.7419 C 0 0 0 0 0 0 -1.5795 -5.8893 -0.6339 C 0 0 0 0 0 0 -0.8153 -5.4620 0.6307 C 0 0 0 0 0 0 -1.2734 -4.0798 1.1246 C 0 0 0 0 0 0 1.3119 -1.3203 -4.4732 C 0 0 0 0 0 0 2.1992 -0.6325 -5.4406 C 0 0 0 0 0 0 2.1228 0.7610 -5.6718 C 0 0 0 0 0 0 2.9835 1.3769 -6.6014 C 0 0 0 0 0 0 3.9307 0.6083 -7.3034 C 0 0 0 0 0 0 4.0228 -0.7772 -7.0706 C 0 0 0 0 0 0 3.1636 -1.4001 -6.1383 C 0 0 0 0 0 0 3.2666 -2.8753 -5.8636 C 0 0 0 0 0 0 4.0777 -3.5833 -6.4619 O 0 0 0 0 0 0 2.4115 -3.3443 -4.9173 N 0 0 0 0 0 0 1.4610 -2.5885 -4.2529 N 0 0 0 0 0 0 2.4423 -4.7573 -4.5480 C 0 0 0 0 0 0 -2.7414 1.9977 -0.9790 H 0 0 0 0 0 0 -3.8590 1.3384 -2.1686 H 0 0 0 0 0 0 -3.4409 0.3878 -0.7506 H 0 0 0 0 0 0 -2.6986 0.9832 -4.1754 H 0 0 0 0 0 0 -0.8545 -0.0394 -5.4738 H 0 0 0 0 0 0 1.1048 -1.1857 -1.7914 H 0 0 0 0 0 0 -2.6066 -1.5484 0.3667 H 0 0 0 0 0 0 -0.0872 -2.9408 -0.2456 H 0 0 0 0 0 0 -2.9968 -3.4913 -1.0271 H 0 0 0 0 0 0 -1.8041 -2.7234 -2.0472 H 0 0 0 0 0 0 -0.4266 -4.7625 -2.0796 H 0 0 0 0 0 0 -2.0489 -5.1308 -2.6102 H 0 0 0 0 0 0 -1.1991 -6.8466 -0.9925 H 0 0 0 0 0 0 -2.6307 -6.0491 -0.3893 H 0 0 0 0 0 0 0.2549 -5.4356 0.4202 H 0 0 0 0 0 0 -0.9544 -6.2025 1.4192 H 0 0 0 0 0 0 -0.6770 -3.7824 1.9887 H 0 0 0 0 0 0 -2.3068 -4.1396 1.4687 H 0 0 0 0 0 0 1.4112 1.3731 -5.1377 H 0 0 0 0 0 0 2.9197 2.4417 -6.7737 H 0 0 0 0 0 0 4.5925 1.0809 -8.0154 H 0 0 0 0 0 0 4.7580 -1.3645 -7.6037 H 0 0 0 0 0 0 3.4319 -5.0342 -4.1813 H 0 0 0 0 0 0 1.7196 -4.9940 -3.7660 H 0 0 0 0 0 0 2.2161 -5.3823 -5.4130 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 18 1 0 0 0 6 7 1 0 0 0 6 35 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 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 28 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01141669 > 30.9767 > 8.2636e-05 > 1 > 11_S_8_12_36 > 11_S_8_12_36 > ZINC01141669-476 $$$$ ZINC01143826 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -15.0722 -5.5698 2.5160 C 0 0 0 0 0 0 -13.7068 -5.6342 2.1325 O 0 0 0 0 0 0 -12.9616 -4.4757 2.1748 C 0 0 0 0 0 0 -13.4640 -3.2228 2.6038 C 0 0 0 0 0 0 -12.6265 -2.0920 2.6237 C 0 0 0 0 0 0 -11.2848 -2.1966 2.2141 C 0 0 0 0 0 0 -10.7682 -3.4320 1.7725 C 0 0 0 0 0 0 -11.6154 -4.5672 1.7653 C 0 0 0 0 0 0 -9.3987 -3.4607 1.3901 N 0 0 0 0 0 0 -8.7179 -4.3764 0.6784 C 0 0 0 0 0 0 -9.2082 -5.3976 0.2057 O 0 0 0 0 0 0 -7.2337 -4.0970 0.4429 C 0 0 0 0 0 0 -6.6432 -2.4902 1.0776 S 0 0 0 0 0 0 -4.9653 -2.6233 0.5748 C 0 0 0 0 0 0 -4.3508 -3.6344 -0.0430 N 0 0 0 0 0 0 -3.0441 -3.2324 -0.2039 N 0 0 0 0 0 0 -2.9717 -2.0085 0.3286 C 0 0 0 0 0 0 -4.1515 -1.5756 0.8475 O 0 0 0 0 0 0 -1.7669 -1.1296 0.4127 C 0 0 0 0 0 0 -2.1660 0.1755 0.0129 O 0 0 0 0 0 0 -1.2185 1.1747 0.0210 C 0 0 0 0 0 0 0.1384 0.9881 0.3817 C 0 0 0 0 0 0 1.0351 2.0729 0.3582 C 0 0 0 0 0 0 0.5989 3.3568 -0.0247 C 0 0 0 0 0 0 -0.7568 3.5529 -0.3845 C 0 0 0 0 0 0 -1.6483 2.4607 -0.3598 C 0 0 0 0 0 0 -1.2753 4.9153 -0.8231 C 0 0 0 0 0 0 -0.3391 6.0754 -0.4572 C 0 0 0 0 0 0 1.1159 5.7393 -0.7982 C 0 0 0 0 0 0 1.5963 4.5068 -0.0194 C 0 0 0 0 0 0 -15.5204 -6.5583 2.4156 H 0 0 0 0 0 0 -15.1796 -5.2637 3.5574 H 0 0 0 0 0 0 -15.6340 -4.8870 1.8772 H 0 0 0 0 0 0 -14.4869 -3.1038 2.9262 H 0 0 0 0 0 0 -13.0158 -1.1405 2.9552 H 0 0 0 0 0 0 -10.6589 -1.3163 2.2372 H 0 0 0 0 0 0 -11.2526 -5.5348 1.4534 H 0 0 0 0 0 0 -8.8453 -2.6557 1.6460 H 0 0 0 0 0 0 -7.0434 -4.1491 -0.6298 H 0 0 0 0 0 0 -6.6588 -4.8994 0.9065 H 0 0 0 0 0 0 -0.9908 -1.5219 -0.2462 H 0 0 0 0 0 0 -1.3993 -1.1338 1.4395 H 0 0 0 0 0 0 0.5225 0.0254 0.6806 H 0 0 0 0 0 0 2.0663 1.9152 0.6392 H 0 0 0 0 0 0 -2.6815 2.6060 -0.6398 H 0 0 0 0 0 0 -1.4086 4.8832 -1.9051 H 0 0 0 0 0 0 -2.2627 5.0875 -0.3929 H 0 0 0 0 0 0 -0.6556 6.9866 -0.9656 H 0 0 0 0 0 0 -0.4140 6.2754 0.6126 H 0 0 0 0 0 0 1.1909 5.5413 -1.8684 H 0 0 0 0 0 0 1.7679 6.5892 -0.5941 H 0 0 0 0 0 0 1.7756 4.7817 1.0208 H 0 0 0 0 0 0 2.5515 4.1657 -0.4207 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 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 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01143826 > 1.76177 > 8.13412e-05 > 1 > ZINC01143826-477 $$$$ ZINC01144827 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.5908 6.4402 8.1831 C 0 0 0 0 0 0 -3.7568 5.6078 6.9106 C 0 0 0 0 0 0 -2.5207 5.6093 6.2114 O 0 0 0 0 0 0 -2.4399 4.9132 5.0253 C 0 0 0 0 0 0 -1.2012 4.9371 4.3565 C 0 0 0 0 0 0 -1.0244 4.2537 3.1388 C 0 0 0 0 0 0 -2.0871 3.5241 2.5693 C 0 0 0 0 0 0 -3.3381 3.5051 3.2287 C 0 0 0 0 0 0 -3.5118 4.1902 4.4470 C 0 0 0 0 0 0 -1.8342 2.8692 1.3361 N 0 0 0 0 0 0 -2.4990 1.8639 0.7446 C 0 0 0 0 0 0 -3.4910 1.3113 1.2141 O 0 0 0 0 0 0 -1.9166 1.3590 -0.5770 C 0 0 0 0 0 0 -0.8334 0.3905 -0.4213 N 0 0 0 0 0 0 -1.1264 -0.9158 -0.5943 C 0 0 0 0 0 0 -1.8575 -1.5954 0.4141 C 0 0 0 0 0 0 -2.2039 -2.9547 0.2726 C 0 0 0 0 0 0 -1.8169 -3.6258 -0.8978 C 0 0 0 0 0 0 -1.1145 -2.9502 -1.8962 C 0 0 0 0 0 0 -0.7492 -1.5912 -1.7869 C 0 0 0 0 0 0 -0.0508 -1.0379 -2.8890 C 0 0 0 0 0 0 0.2677 -1.8143 -4.0277 C 0 0 0 0 0 0 -0.1099 -3.1715 -4.0984 C 0 0 0 0 0 0 -0.8078 -3.7290 -3.0141 C 0 0 0 0 0 0 -1.3563 -5.1150 -2.7605 C 0 0 0 0 0 0 -2.0248 -5.0454 -1.3756 C 0 0 0 0 0 0 0.7059 0.9761 0.1275 S 0 0 0 0 0 0 1.7318 0.2919 -0.6661 O 0 0 0 0 0 0 0.6198 2.4442 0.1469 O 0 0 0 0 0 0 0.7791 0.3694 1.8384 C 0 0 0 0 0 0 -2.8132 6.0226 8.8229 H 0 0 0 0 0 0 -3.3121 7.4665 7.9435 H 0 0 0 0 0 0 -4.5179 6.4685 8.7555 H 0 0 0 0 0 0 -4.5454 6.0382 6.2912 H 0 0 0 0 0 0 -4.0447 4.5888 7.1738 H 0 0 0 0 0 0 -0.3779 5.4893 4.7852 H 0 0 0 0 0 0 -0.0616 4.2933 2.6494 H 0 0 0 0 0 0 -4.1839 2.9762 2.8160 H 0 0 0 0 0 0 -4.4825 4.1455 4.9156 H 0 0 0 0 0 0 -0.9652 3.1173 0.8712 H 0 0 0 0 0 0 -1.5637 2.2035 -1.1698 H 0 0 0 0 0 0 -2.7281 0.9187 -1.1591 H 0 0 0 0 0 0 -2.1623 -1.0712 1.3083 H 0 0 0 0 0 0 -2.7607 -3.4644 1.0450 H 0 0 0 0 0 0 0.2569 -0.0033 -2.8594 H 0 0 0 0 0 0 0.8083 -1.3635 -4.8471 H 0 0 0 0 0 0 0.1329 -3.7675 -4.9660 H 0 0 0 0 0 0 -2.0730 -5.3811 -3.5378 H 0 0 0 0 0 0 -0.5450 -5.8432 -2.7758 H 0 0 0 0 0 0 -3.0912 -5.2644 -1.4363 H 0 0 0 0 0 0 -1.5684 -5.7461 -0.6760 H 0 0 0 0 0 0 0.7489 -0.7183 1.8226 H 0 0 0 0 0 0 1.7163 0.7011 2.2797 H 0 0 0 0 0 0 -0.0618 0.7632 2.4049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 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 13 42 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 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 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01144827 > -42.4911 > 6.24751e-05 > 1 > ZINC01144827-478 $$$$ ZINC01146507 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.0729 5.9517 1.2649 C 0 0 0 0 0 0 0.4522 6.7418 1.0228 S 0 0 0 0 0 0 0.6607 8.0447 0.3781 O 0 0 0 0 0 0 -0.3357 6.6162 2.2555 O 0 0 0 0 0 0 -0.3295 5.7264 -0.1471 N 0 0 0 0 0 0 -1.3537 6.3574 -0.9768 C 0 0 0 0 0 0 -1.0339 6.3998 -2.4624 C 0 0 0 0 0 0 0.0542 7.1690 -2.9253 C 0 0 0 0 0 0 0.3663 7.2005 -4.2982 C 0 0 0 0 0 0 -0.4083 6.4622 -5.2136 C 0 0 0 0 0 0 -1.4954 5.6929 -4.7557 C 0 0 0 0 0 0 -1.8086 5.6618 -3.3827 C 0 0 0 0 0 0 -0.1914 4.3857 -0.1927 C 0 0 0 0 0 0 0.3632 3.7484 -1.3233 C 0 0 0 0 0 0 0.5026 2.3473 -1.3536 C 0 0 0 0 0 0 0.0782 1.5600 -0.2618 C 0 0 0 0 0 0 -0.4668 2.2001 0.8753 C 0 0 0 0 0 0 -0.6050 3.6016 0.9051 C 0 0 0 0 0 0 0.2506 0.0689 -0.3072 C 0 0 0 0 0 0 1.1848 -0.4440 -0.9188 O 0 0 0 0 0 0 -0.7119 -0.6371 0.3005 N 0 0 0 0 0 0 -0.7793 -2.0931 0.3702 C 0 0 0 0 0 0 -1.5957 -2.6319 -0.8252 C 0 0 0 0 0 0 -1.4482 -4.1497 -1.0225 C 0 0 0 0 0 0 -2.4321 -5.0228 -0.2239 C 0 0 0 0 0 0 -2.7154 -4.5878 1.2245 C 0 0 0 0 0 0 -1.5137 -3.9979 1.9806 C 0 0 0 0 0 0 -1.3464 -2.4863 1.7477 C 0 0 0 0 0 0 2.5858 5.9050 0.3070 H 0 0 0 0 0 0 2.6452 6.5565 1.9645 H 0 0 0 0 0 0 1.9303 4.9526 1.6694 H 0 0 0 0 0 0 -2.2962 5.8322 -0.8183 H 0 0 0 0 0 0 -1.5388 7.3780 -0.6389 H 0 0 0 0 0 0 0.6519 7.7357 -2.2251 H 0 0 0 0 0 0 1.2001 7.7921 -4.6478 H 0 0 0 0 0 0 -0.1685 6.4865 -6.2668 H 0 0 0 0 0 0 -2.0885 5.1253 -5.4581 H 0 0 0 0 0 0 -2.6399 5.0631 -3.0396 H 0 0 0 0 0 0 0.6954 4.3301 -2.1715 H 0 0 0 0 0 0 0.9381 1.8723 -2.2219 H 0 0 0 0 0 0 -0.7719 1.6264 1.7382 H 0 0 0 0 0 0 -1.0274 4.0763 1.7801 H 0 0 0 0 0 0 -1.4628 -0.1123 0.7177 H 0 0 0 0 0 0 0.2370 -2.4888 0.3032 H 0 0 0 0 0 0 -2.6467 -2.3506 -0.7493 H 0 0 0 0 0 0 -1.2244 -2.1531 -1.7331 H 0 0 0 0 0 0 -0.4234 -4.4474 -0.7959 H 0 0 0 0 0 0 -1.5805 -4.3813 -2.0802 H 0 0 0 0 0 0 -2.0488 -6.0442 -0.2206 H 0 0 0 0 0 0 -3.3825 -5.0734 -0.7572 H 0 0 0 0 0 0 -3.0864 -5.4575 1.7688 H 0 0 0 0 0 0 -3.5398 -3.8734 1.2369 H 0 0 0 0 0 0 -0.5956 -4.5388 1.7473 H 0 0 0 0 0 0 -1.6825 -4.1498 3.0475 H 0 0 0 0 0 0 -0.6726 -2.1014 2.5150 H 0 0 0 0 0 0 -2.3017 -1.9883 1.9187 H 0 0 0 0 0 0 1 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 33 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 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 43 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC01146507 > -30.8791 > 0.000112978 > 1 > ZINC01146507-479 $$$$ ZINC01147922 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 11.1666 -2.3902 -1.6498 C 0 0 0 0 0 0 9.9729 -3.3538 -1.5979 C 0 0 0 0 0 0 10.1546 -4.3835 -0.4683 C 0 0 0 0 0 0 8.6497 -2.5747 -1.4727 C 0 0 0 0 0 0 7.5045 -3.4723 -1.4774 N 0 0 0 0 0 0 6.2337 -3.0698 -1.3644 C 0 0 0 0 0 0 5.9182 -1.8830 -1.2891 O 0 0 0 0 0 0 5.2020 -4.1700 -1.4095 C 0 0 0 0 0 0 5.4833 -5.3991 -0.7634 C 0 0 0 0 0 0 4.5558 -6.4569 -0.7791 C 0 0 0 0 0 0 3.3233 -6.2956 -1.4328 C 0 0 0 0 0 0 3.0177 -5.0768 -2.0634 C 0 0 0 0 0 0 3.9456 -4.0071 -2.0653 C 0 0 0 0 0 0 3.6013 -2.7630 -2.6650 N 0 0 0 0 0 0 2.8940 -2.5438 -3.7846 C 0 0 0 0 0 0 2.4294 -3.4340 -4.4957 O 0 0 0 0 0 0 2.6790 -1.0835 -4.1875 C 0 0 0 0 0 0 1.4839 -0.4734 -3.6109 N 0 0 0 0 0 0 0.3754 -0.3990 -4.3724 C 0 0 0 0 0 0 -0.3828 -1.5574 -4.6498 C 0 0 0 0 0 0 -1.5354 -1.4770 -5.4551 C 0 0 0 0 0 0 -1.9350 -0.2377 -5.9917 C 0 0 0 0 0 0 -1.1785 0.9196 -5.7225 C 0 0 0 0 0 0 -0.0259 0.8404 -4.9179 C 0 0 0 0 0 0 0.6951 1.9618 -4.6743 F 0 0 0 0 0 0 1.4797 -0.2624 -1.8960 S 0 0 0 0 0 0 2.8869 -0.1358 -1.4950 O 0 0 0 0 0 0 0.6280 -1.3315 -1.3627 O 0 0 0 0 0 0 0.6575 1.3370 -1.6434 C 0 0 0 0 0 0 11.2507 -1.8103 -0.7299 H 0 0 0 0 0 0 12.1044 -2.9291 -1.7893 H 0 0 0 0 0 0 11.0695 -1.6862 -2.4771 H 0 0 0 0 0 0 9.9561 -3.8971 -2.5444 H 0 0 0 0 0 0 9.3703 -5.1402 -0.4744 H 0 0 0 0 0 0 11.1055 -4.9085 -0.5659 H 0 0 0 0 0 0 10.1429 -3.9022 0.5103 H 0 0 0 0 0 0 8.5473 -1.8674 -2.2982 H 0 0 0 0 0 0 8.6395 -1.9857 -0.5533 H 0 0 0 0 0 0 7.6721 -4.4587 -1.5906 H 0 0 0 0 0 0 6.4145 -5.5382 -0.2339 H 0 0 0 0 0 0 4.7843 -7.3883 -0.2811 H 0 0 0 0 0 0 2.6023 -7.1000 -1.4410 H 0 0 0 0 0 0 2.0521 -4.9676 -2.5364 H 0 0 0 0 0 0 3.9837 -1.9400 -2.2055 H 0 0 0 0 0 0 2.6332 -1.0372 -5.2763 H 0 0 0 0 0 0 3.5552 -0.4963 -3.9103 H 0 0 0 0 0 0 -0.0851 -2.5121 -4.2387 H 0 0 0 0 0 0 -2.1103 -2.3691 -5.6594 H 0 0 0 0 0 0 -2.8187 -0.1757 -6.6107 H 0 0 0 0 0 0 -1.4769 1.8718 -6.1347 H 0 0 0 0 0 0 1.2118 2.1064 -2.1764 H 0 0 0 0 0 0 -0.3647 1.2769 -2.0078 H 0 0 0 0 0 0 0.6571 1.5520 -0.5773 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 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01147922 > -64.7842 > 8.6981e-05 > 1 > ZINC01147922-480 $$$$ ZINC01148654 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.2759 5.4096 1.4059 C 0 0 0 0 0 0 1.0336 4.7529 1.6102 O 0 0 0 0 0 0 0.5784 3.8965 0.6318 C 0 0 0 0 0 0 1.2715 3.6219 -0.5707 C 0 0 0 0 0 0 0.7336 2.7291 -1.5163 C 0 0 0 0 0 0 -0.5088 2.0923 -1.2812 C 0 0 0 0 0 0 -1.2053 2.3656 -0.0842 C 0 0 0 0 0 0 -0.6574 3.2628 0.8639 C 0 0 0 0 0 0 -2.4390 1.6811 0.0745 N 0 0 0 0 0 0 -3.4035 1.8056 0.9972 C 0 0 0 0 0 0 -3.3182 2.5055 2.0079 O 0 0 0 0 0 0 -4.5874 0.9156 0.7544 C 0 0 0 0 0 0 -5.0187 0.4582 -0.5350 C 0 0 0 0 0 0 -6.1119 -0.3243 -0.4917 C 0 0 0 0 0 0 -6.7173 -0.5536 1.1094 S 0 0 0 0 0 0 -5.4274 0.4628 1.7662 C 0 0 0 0 0 0 -5.3074 0.7730 3.0854 N 0 0 0 0 0 0 -5.8831 0.2229 4.1650 C 0 0 0 0 0 0 -6.7105 -0.6877 4.1458 O 0 0 0 0 0 0 -5.4820 0.8651 5.4628 C 0 0 0 0 0 0 -4.2295 1.5008 5.6216 C 0 0 0 0 0 0 -3.9184 2.0690 6.8674 C 0 0 0 0 0 0 -4.7517 2.0349 7.9234 N 0 0 0 0 0 0 -5.9391 1.4183 7.7755 C 0 0 0 0 0 0 -6.3464 0.8213 6.5736 C 0 0 0 0 0 0 -6.6047 -0.8046 -1.7951 C 0 0 0 0 0 0 -5.7044 -0.0251 -2.7859 C 0 0 0 0 0 0 -4.5724 0.6384 -1.9500 C 0 0 0 0 0 0 -1.1001 1.2063 -2.1611 O 0 0 0 0 0 0 -0.4174 0.9029 -3.3693 C 0 0 0 0 0 0 2.4906 6.0471 2.2635 H 0 0 0 0 0 0 3.0946 4.6946 1.3140 H 0 0 0 0 0 0 2.2495 6.0465 0.5207 H 0 0 0 0 0 0 2.2214 4.0836 -0.7922 H 0 0 0 0 0 0 1.2990 2.5509 -2.4175 H 0 0 0 0 0 0 -1.1631 3.4861 1.7901 H 0 0 0 0 0 0 -2.6407 1.0300 -0.6683 H 0 0 0 0 0 0 -4.6578 1.5200 3.2975 H 0 0 0 0 0 0 -3.5025 1.5541 4.8240 H 0 0 0 0 0 0 -2.9698 2.5620 7.0215 H 0 0 0 0 0 0 -6.5831 1.4005 8.6423 H 0 0 0 0 0 0 -7.3075 0.3314 6.5017 H 0 0 0 0 0 0 -7.6635 -0.5827 -1.9342 H 0 0 0 0 0 0 -6.4592 -1.8819 -1.8824 H 0 0 0 0 0 0 -6.3013 0.7619 -3.2488 H 0 0 0 0 0 0 -5.3232 -0.6525 -3.5921 H 0 0 0 0 0 0 -4.4437 1.6895 -2.2123 H 0 0 0 0 0 0 -3.6261 0.1264 -2.1268 H 0 0 0 0 0 0 -0.2820 1.7929 -3.9854 H 0 0 0 0 0 0 0.5536 0.4453 -3.1751 H 0 0 0 0 0 0 -1.0069 0.1904 -3.9463 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 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 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 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01148654 > -11.2801 > 8.99806e-05 > 1 > ZINC01148654-481 $$$$ ZINC01153343 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.4195 -1.6156 -1.3266 C 0 0 0 0 0 0 -1.3265 -2.4291 -0.9271 O 0 0 0 0 0 0 -0.2371 -1.8235 -0.3324 C 0 0 0 0 0 0 -0.1459 -0.4290 -0.0898 C 0 0 0 0 0 0 0.9912 0.1343 0.5322 C 0 0 0 0 0 0 2.0440 -0.7203 0.9218 C 0 0 0 0 0 0 1.9648 -2.1037 0.6855 C 0 0 0 0 0 0 0.8370 -2.6597 0.0469 C 0 0 0 0 0 0 0.7323 -4.1128 -0.1763 C 0 0 0 0 0 0 1.5591 -4.9528 -0.8519 C 0 0 0 0 0 0 2.7359 -4.5114 -1.6179 C 0 0 0 0 0 0 3.1225 -3.3514 -1.7399 O 0 0 0 0 0 0 3.4385 -5.4642 -2.2352 N 0 0 0 0 0 0 3.1827 -6.7752 -2.2551 C 0 0 0 0 0 0 3.9343 -7.5119 -2.8916 O 0 0 0 0 0 0 2.0996 -7.2178 -1.5619 N 0 0 0 0 0 0 1.2552 -6.3966 -0.8704 C 0 0 0 0 0 0 0.2811 -6.8590 -0.2651 O 0 0 0 0 0 0 1.7484 -8.6523 -1.6801 C 0 0 0 0 0 0 0.8863 -8.9399 -2.8729 C 0 0 0 0 0 0 1.2794 -9.0692 -4.1811 C 0 0 0 0 0 0 0.1956 -9.3305 -5.0691 C 0 0 0 0 0 0 -1.0116 -9.3968 -4.4249 C 0 0 0 0 0 0 -0.8397 -9.1413 -2.7108 S 0 0 0 0 0 0 1.0675 1.4675 0.7582 N 0 0 0 0 0 0 0.5940 2.4838 -0.1843 C 0 0 0 0 0 0 -0.2245 3.5730 0.5334 C 0 0 0 0 0 0 0.5551 4.1496 1.5761 O 0 0 0 0 0 0 0.9220 3.1776 2.5501 C 0 0 0 0 0 0 1.7643 2.0609 1.9013 C 0 0 0 0 0 0 -2.8716 -1.1080 -0.4734 H 0 0 0 0 0 0 -2.1166 -0.8771 -2.0700 H 0 0 0 0 0 0 -3.1869 -2.2429 -1.7800 H 0 0 0 0 0 0 -0.9600 0.2235 -0.3573 H 0 0 0 0 0 0 2.9333 -0.3238 1.3876 H 0 0 0 0 0 0 2.7853 -2.7367 0.9877 H 0 0 0 0 0 0 -0.1212 -4.5428 0.3293 H 0 0 0 0 0 0 4.2418 -5.1577 -2.7598 H 0 0 0 0 0 0 2.6478 -9.2686 -1.7338 H 0 0 0 0 0 0 1.2548 -9.0184 -0.7780 H 0 0 0 0 0 0 2.3003 -8.9865 -4.5273 H 0 0 0 0 0 0 0.3397 -9.4594 -6.1323 H 0 0 0 0 0 0 -1.9896 -9.5817 -4.8453 H 0 0 0 0 0 0 1.4637 2.9415 -0.6579 H 0 0 0 0 0 0 0.0090 2.0505 -0.9947 H 0 0 0 0 0 0 -1.1504 3.1603 0.9371 H 0 0 0 0 0 0 -0.5059 4.3557 -0.1713 H 0 0 0 0 0 0 0.0275 2.7622 3.0172 H 0 0 0 0 0 0 1.4928 3.6658 3.3402 H 0 0 0 0 0 0 1.9861 1.3068 2.6572 H 0 0 0 0 0 0 2.7200 2.4642 1.5639 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 25 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 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 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 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01153343 > -1.60448 > 6.0576e-05 > 1 > ZINC01153343-482 $$$$ ZINC01158243 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9014 15.3745 8.8743 C 0 0 0 0 0 0 1.0680 14.2228 9.4429 C 0 0 0 0 0 0 1.0846 13.1406 8.5286 O 0 0 0 0 0 0 0.4103 12.0129 8.8244 C 0 0 0 0 0 0 -0.2325 11.8578 9.8643 O 0 0 0 0 0 0 0.5225 10.9698 7.7631 C 0 0 0 0 0 0 -0.1379 9.7332 7.9350 C 0 0 0 0 0 0 -0.0526 8.7293 6.9508 C 0 0 0 0 0 0 0.6888 8.9421 5.7698 C 0 0 0 0 0 0 1.3615 10.1754 5.5983 C 0 0 0 0 0 0 1.2752 11.1787 6.5835 C 0 0 0 0 0 0 0.7393 7.8731 4.8331 N 0 0 0 0 0 0 1.1033 7.8871 3.5386 C 0 0 0 0 0 0 1.4528 8.8903 2.9220 O 0 0 0 0 0 0 1.0488 6.5392 2.8094 C 0 0 0 0 0 0 2.4340 6.1459 2.2739 C 0 0 0 0 0 0 2.3922 4.7901 1.5507 C 0 0 0 0 0 0 1.3553 4.7620 0.4997 N 0 0 0 0 0 0 0.0139 5.2438 0.8859 C 0 0 0 0 0 0 0.0819 6.5944 1.6167 C 0 0 0 0 0 0 1.4637 3.5389 -0.7227 S 0 0 0 0 0 0 2.8835 3.3876 -1.0719 O 0 0 0 0 0 0 0.4595 3.8504 -1.7500 O 0 0 0 0 0 0 0.9374 2.0662 0.1535 C 0 0 0 0 0 0 -0.4269 1.7139 0.1709 C 0 0 0 0 0 0 -0.8401 0.5608 0.8694 C 0 0 0 0 0 0 0.1098 -0.2333 1.5428 C 0 0 0 0 0 0 1.4739 0.1198 1.5180 C 0 0 0 0 0 0 1.8914 1.2721 0.8207 C 0 0 0 0 0 0 -0.2891 -1.3364 2.2158 F 0 0 0 0 0 0 2.9352 15.0680 8.7134 H 0 0 0 0 0 0 1.4990 15.7156 7.9202 H 0 0 0 0 0 0 1.9067 16.2236 9.5579 H 0 0 0 0 0 0 0.0406 14.5491 9.6122 H 0 0 0 0 0 0 1.4738 13.9025 10.4037 H 0 0 0 0 0 0 -0.7171 9.5501 8.8296 H 0 0 0 0 0 0 -0.5712 7.7961 7.1145 H 0 0 0 0 0 0 1.9580 10.3774 4.7213 H 0 0 0 0 0 0 1.7983 12.1096 6.4180 H 0 0 0 0 0 0 0.4170 6.9849 5.1789 H 0 0 0 0 0 0 0.7085 5.7699 3.5035 H 0 0 0 0 0 0 3.1587 6.1061 3.0882 H 0 0 0 0 0 0 2.7975 6.9098 1.5833 H 0 0 0 0 0 0 2.2025 3.9841 2.2600 H 0 0 0 0 0 0 3.3681 4.5924 1.1044 H 0 0 0 0 0 0 -0.6052 5.3505 -0.0064 H 0 0 0 0 0 0 -0.4673 4.4932 1.5135 H 0 0 0 0 0 0 -0.9159 6.8834 1.9496 H 0 0 0 0 0 0 0.4007 7.3668 0.9135 H 0 0 0 0 0 0 -1.1441 2.3285 -0.3541 H 0 0 0 0 0 0 -1.8829 0.2798 0.8885 H 0 0 0 0 0 0 2.1961 -0.4976 2.0319 H 0 0 0 0 0 0 2.9348 1.5511 0.7892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 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 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01158243 > -3.57146 > 6.59836e-05 > 1 > ZINC01158243-483 $$$$ ZINC01158711 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.3776 5.6323 -4.9412 C 0 0 0 0 0 0 8.9889 6.8959 -4.2020 C 0 0 0 0 0 0 7.9562 7.7174 -4.7028 C 0 0 0 0 0 0 7.5868 8.8873 -4.0098 C 0 0 0 0 0 0 8.2476 9.2271 -2.8137 C 0 0 0 0 0 0 9.2933 8.4235 -2.3200 C 0 0 0 0 0 0 9.6616 7.2539 -3.0140 C 0 0 0 0 0 0 7.7549 10.6960 -1.9127 S 0 0 0 0 0 0 7.1059 11.6248 -2.8501 O 0 0 0 0 0 0 8.8863 11.1383 -1.0839 O 0 0 0 0 0 0 6.5250 10.1135 -0.8329 N 0 0 0 0 0 0 6.9131 9.3521 0.3699 C 0 0 0 0 0 0 6.6854 7.8421 0.1801 C 0 0 0 0 0 0 5.2413 7.5404 -0.2570 C 0 0 0 0 0 0 4.9399 8.3268 -1.5449 C 0 0 0 0 0 0 5.1718 9.8356 -1.3515 C 0 0 0 0 0 0 5.0463 6.0363 -0.4797 C 0 0 0 0 0 0 5.7070 5.4659 -1.3440 O 0 0 0 0 0 0 4.1272 5.4352 0.2957 N 0 0 0 0 0 0 3.7408 4.0663 0.3269 C 0 0 0 0 0 0 2.4815 3.7618 0.8866 C 0 0 0 0 0 0 2.0412 2.4271 0.9706 C 0 0 0 0 0 0 2.8593 1.3811 0.5040 C 0 0 0 0 0 0 4.1250 1.6710 -0.0460 C 0 0 0 0 0 0 4.5643 3.0072 -0.1288 C 0 0 0 0 0 0 5.1926 0.3854 -0.6271 S 0 0 0 0 0 0 4.2364 -1.1527 -0.7243 C 0 0 0 0 0 0 10.1604 5.8462 -5.6692 H 0 0 0 0 0 0 9.7479 4.8750 -4.2493 H 0 0 0 0 0 0 8.5215 5.2111 -5.4692 H 0 0 0 0 0 0 7.4415 7.4520 -5.6152 H 0 0 0 0 0 0 6.7949 9.5216 -4.3803 H 0 0 0 0 0 0 9.7974 8.7056 -1.4073 H 0 0 0 0 0 0 10.4574 6.6325 -2.6288 H 0 0 0 0 0 0 6.3243 9.7152 1.2127 H 0 0 0 0 0 0 7.9555 9.5512 0.6222 H 0 0 0 0 0 0 6.9119 7.3205 1.1110 H 0 0 0 0 0 0 7.3866 7.4515 -0.5581 H 0 0 0 0 0 0 4.5625 7.8806 0.5260 H 0 0 0 0 0 0 5.5631 7.9585 -2.3605 H 0 0 0 0 0 0 3.9091 8.1543 -1.8570 H 0 0 0 0 0 0 4.4434 10.2378 -0.6468 H 0 0 0 0 0 0 5.0103 10.3689 -2.2893 H 0 0 0 0 0 0 3.6090 6.0472 0.9042 H 0 0 0 0 0 0 1.8368 4.5485 1.2510 H 0 0 0 0 0 0 1.0736 2.2036 1.3959 H 0 0 0 0 0 0 2.5059 0.3653 0.5830 H 0 0 0 0 0 0 5.5445 3.1951 -0.5411 H 0 0 0 0 0 0 3.9210 -1.4748 0.2681 H 0 0 0 0 0 0 3.3554 -1.0173 -1.3519 H 0 0 0 0 0 0 4.8485 -1.9429 -1.1591 H 0 0 0 0 0 0 1 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01158711 > -2.12305 > 0.000102584 > 1 > ZINC01158711-484 $$$$ ZINC01160700 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -10.8804 -0.5073 -6.9082 C 0 0 0 0 0 0 -10.2812 0.9011 -6.8701 C 0 0 0 0 0 0 -9.4817 1.0340 -5.7082 O 0 0 0 0 0 0 -8.8516 2.1983 -5.4666 C 0 0 0 0 0 0 -8.9220 3.1827 -6.2034 O 0 0 0 0 0 0 -8.0624 2.1928 -4.2319 C 0 0 0 0 0 0 -7.2997 3.1981 -3.6745 C 0 0 0 0 0 0 -6.6793 2.8260 -2.4751 N 0 0 0 0 0 0 -6.9643 1.5716 -2.1282 C 0 0 0 0 0 0 -8.0247 0.7372 -3.2571 S 0 0 0 0 0 0 -6.4040 1.0700 -0.9386 N 0 0 0 0 0 0 -6.5145 -0.1604 -0.4151 C 0 0 0 0 0 0 -7.1730 -1.0692 -0.9147 O 0 0 0 0 0 0 -5.7648 -0.4139 0.8952 C 0 0 0 0 0 0 -4.8497 0.6489 1.1427 O 0 0 0 0 0 0 -4.0809 0.6276 2.2462 C 0 0 0 0 0 0 -4.1271 -0.2835 3.0718 O 0 0 0 0 0 0 -3.1844 1.8236 2.3246 C 0 0 0 0 0 0 -2.7790 2.4261 1.1091 C 0 0 0 0 0 0 -1.9279 3.5364 1.1396 C 0 0 0 0 0 0 -1.4681 4.0673 2.2799 N 0 0 0 0 0 0 -1.8389 3.5219 3.4546 C 0 0 0 0 0 0 -2.7045 2.3940 3.5428 C 0 0 0 0 0 0 -3.0590 1.9059 4.8296 C 0 0 0 0 0 0 -2.5568 2.5080 5.9978 C 0 0 0 0 0 0 -1.6953 3.6115 5.9036 C 0 0 0 0 0 0 -1.3473 4.1083 4.6364 C 0 0 0 0 0 0 -1.4652 4.1969 -0.1407 C 0 0 0 0 0 0 -7.0779 4.5855 -4.1990 C 0 0 0 0 0 0 -10.0972 -1.2654 -6.9315 H 0 0 0 0 0 0 -11.5009 -0.6925 -6.0312 H 0 0 0 0 0 0 -11.5024 -0.6408 -7.7932 H 0 0 0 0 0 0 -11.0757 1.6488 -6.8607 H 0 0 0 0 0 0 -9.6743 1.0769 -7.7595 H 0 0 0 0 0 0 -5.8299 1.7153 -0.4194 H 0 0 0 0 0 0 -5.2355 -1.3660 0.8228 H 0 0 0 0 0 0 -6.4905 -0.4947 1.7064 H 0 0 0 0 0 0 -3.0948 2.0324 0.1535 H 0 0 0 0 0 0 -3.7214 1.0661 4.9630 H 0 0 0 0 0 0 -2.8343 2.1202 6.9691 H 0 0 0 0 0 0 -1.3057 4.0778 6.7973 H 0 0 0 0 0 0 -0.6905 4.9598 4.5525 H 0 0 0 0 0 0 -0.6163 3.6542 -0.5561 H 0 0 0 0 0 0 -1.1572 5.2276 0.0393 H 0 0 0 0 0 0 -2.2657 4.2089 -0.8803 H 0 0 0 0 0 0 -8.0201 5.1260 -4.2903 H 0 0 0 0 0 0 -6.4284 5.1672 -3.5444 H 0 0 0 0 0 0 -6.6146 4.5630 -5.1855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 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 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 28 1 0 0 0 21 22 2 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 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 42 1 0 0 0 28 43 1 0 0 0 28 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 > ZINC01160700 > -64.3843 > 6.96475e-05 > 1 > ZINC01160700-485 $$$$ ZINC01160763 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.5391 6.2374 9.5294 C 0 0 0 0 0 0 -1.4857 5.2287 8.3748 C 0 0 0 0 0 0 -2.5486 5.4992 7.2991 C 0 0 0 0 0 0 -2.4891 4.5186 6.1761 C 0 0 0 0 0 0 -3.1439 3.3524 6.2039 N 0 0 0 0 0 0 -2.9185 2.5941 5.0637 N 0 0 0 0 0 0 -2.0911 3.2093 4.2108 C 0 0 0 0 0 0 -1.4908 4.7687 4.7486 S 0 0 0 0 0 0 -1.6659 2.6509 2.9849 N 0 0 0 0 0 0 -2.2023 1.6425 2.2795 C 0 0 0 0 0 0 -3.2389 1.0548 2.5817 O 0 0 0 0 0 0 -1.4461 1.2509 0.9905 C 0 0 1 0 0 0 -0.3773 1.2344 1.2155 H 0 0 0 0 0 0 -1.8339 -0.1510 0.4740 C 0 0 0 0 0 0 -0.9712 -0.6233 -0.7070 C 0 0 0 0 0 0 -1.7252 2.1912 -0.0484 O 0 0 0 0 0 0 -1.1067 3.3928 -0.1097 C 0 0 0 0 0 0 -0.2823 3.7564 0.7331 O 0 0 0 0 0 0 -1.5674 4.2107 -1.2746 C 0 0 0 0 0 0 -2.8735 3.9797 -1.7670 C 0 0 0 0 0 0 -3.3555 4.7463 -2.8334 C 0 0 0 0 0 0 -2.6312 5.7077 -3.4213 N 0 0 0 0 0 0 -1.3800 5.9465 -2.9838 C 0 0 0 0 0 0 -0.7857 5.2232 -1.9097 C 0 0 0 0 0 0 0.5513 5.5307 -1.5379 C 0 0 0 0 0 0 1.2743 6.5406 -2.1986 C 0 0 0 0 0 0 0.6783 7.2588 -3.2463 C 0 0 0 0 0 0 -0.6385 6.9542 -3.6294 C 0 0 0 0 0 0 -4.7519 4.5335 -3.3755 C 0 0 0 0 0 0 -0.7752 6.0149 10.2752 H 0 0 0 0 0 0 -1.3702 7.2550 9.1757 H 0 0 0 0 0 0 -2.5071 6.2125 10.0311 H 0 0 0 0 0 0 -1.6209 4.2203 8.7696 H 0 0 0 0 0 0 -0.4937 5.2502 7.9220 H 0 0 0 0 0 0 -2.4260 6.5020 6.8893 H 0 0 0 0 0 0 -3.5465 5.4612 7.7381 H 0 0 0 0 0 0 -0.8875 3.1188 2.5401 H 0 0 0 0 0 0 -2.8852 -0.1575 0.1813 H 0 0 0 0 0 0 -1.7453 -0.8742 1.2864 H 0 0 0 0 0 0 -1.2677 -1.6225 -1.0273 H 0 0 0 0 0 0 0.0845 -0.6611 -0.4373 H 0 0 0 0 0 0 -1.0752 0.0413 -1.5654 H 0 0 0 0 0 0 -3.5152 3.2298 -1.3236 H 0 0 0 0 0 0 1.0637 5.0050 -0.7492 H 0 0 0 0 0 0 2.2906 6.7632 -1.9014 H 0 0 0 0 0 0 1.2282 8.0358 -3.7583 H 0 0 0 0 0 0 -1.1040 7.4950 -4.4385 H 0 0 0 0 0 0 -5.0165 3.4764 -3.3569 H 0 0 0 0 0 0 -5.4750 5.0827 -2.7728 H 0 0 0 0 0 0 -4.8296 4.8825 -4.4059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 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 16 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 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 44 1 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 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01160763 > 12_R_16_10_14_13 > -51.0761 > 0.000115115 > 1 > 12_R_16_10_14_13 > 12_R_16_10_14_13 > ZINC01160763-486 $$$$ ZINC01160971 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.7079 6.2469 1.4656 C 0 0 0 0 0 0 0.2850 5.8211 0.0517 C 0 0 0 0 0 0 1.3092 6.2611 -1.0050 C 0 0 0 0 0 0 0.0150 4.3245 -0.0224 C 0 0 0 0 0 0 -1.2752 3.8535 -0.3419 C 0 0 0 0 0 0 -1.5350 2.4713 -0.4111 C 0 0 0 0 0 0 -0.5042 1.5359 -0.1539 C 0 0 0 0 0 0 0.7879 2.0108 0.1556 C 0 0 0 0 0 0 1.0456 3.3932 0.2243 C 0 0 0 0 0 0 -0.6812 0.1272 -0.2217 N 0 0 0 0 0 0 -1.8145 -0.5945 -0.2270 C 0 0 0 0 0 0 -2.9444 -0.1402 -0.0610 O 0 0 0 0 0 0 -1.6042 -2.0777 -0.3436 C 0 0 0 0 0 0 -0.5785 -2.6068 -1.1845 C 0 0 0 0 0 0 -0.3830 -4.0039 -1.3128 C 0 0 0 0 0 0 -1.2477 -4.8364 -0.5852 C 0 0 0 0 0 0 -2.2451 -4.3384 0.2120 C 0 0 0 0 0 0 -2.4660 -2.9592 0.3609 C 0 0 0 0 0 0 -2.9580 -5.4969 0.8072 C 0 0 0 0 0 0 -3.8991 -5.4220 1.5968 O 0 0 0 0 0 0 -2.3400 -6.6062 0.3323 N 0 0 0 0 0 0 -1.3179 -6.3160 -0.5065 C 0 0 0 0 0 0 -0.5701 -7.0965 -1.0959 O 0 0 0 0 0 0 -2.7784 -7.9705 0.6283 C 0 0 0 0 0 0 -3.5565 -8.5558 -0.5602 C 0 0 1 0 0 0 -2.9096 -8.6481 -1.4345 H 0 0 0 0 0 0 -4.2009 -9.9121 -0.2774 C 0 0 0 0 0 0 -5.4094 -9.8762 -1.1864 C 0 0 0 0 0 0 -5.8387 -8.4190 -1.0627 C 0 0 0 0 0 0 -4.6279 -7.6849 -0.9134 O 0 0 0 0 0 0 0.8421 7.3271 1.5271 H 0 0 0 0 0 0 -0.0503 5.9680 2.1983 H 0 0 0 0 0 0 1.6459 5.7797 1.7655 H 0 0 0 0 0 0 -0.6494 6.3382 -0.1725 H 0 0 0 0 0 0 0.9733 5.9926 -2.0071 H 0 0 0 0 0 0 1.4540 7.3415 -0.9856 H 0 0 0 0 0 0 2.2813 5.7946 -0.8451 H 0 0 0 0 0 0 -2.0780 4.5491 -0.5383 H 0 0 0 0 0 0 -2.5345 2.1550 -0.6696 H 0 0 0 0 0 0 1.5955 1.3206 0.3503 H 0 0 0 0 0 0 2.0399 3.7369 0.4685 H 0 0 0 0 0 0 0.1602 -0.4239 -0.2353 H 0 0 0 0 0 0 0.0566 -1.9431 -1.7540 H 0 0 0 0 0 0 0.3867 -4.4193 -1.9486 H 0 0 0 0 0 0 -3.2661 -2.5885 0.9883 H 0 0 0 0 0 0 -1.9122 -8.5945 0.8532 H 0 0 0 0 0 0 -3.4023 -7.9777 1.5239 H 0 0 0 0 0 0 -3.5334 -10.7498 -0.4817 H 0 0 0 0 0 0 -4.5245 -9.9788 0.7623 H 0 0 0 0 0 0 -6.1917 -10.5771 -0.8941 H 0 0 0 0 0 0 -5.1163 -10.0952 -2.2141 H 0 0 0 0 0 0 -6.4461 -8.2745 -0.1681 H 0 0 0 0 0 0 -6.4137 -8.0745 -1.9227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01160971 > 25_R_30_24_27_26 > 28.996 > 8.71077e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC01160971-487 $$$$ ZINC01162453 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 10.8506 -5.7771 -1.0657 C 0 0 0 0 0 0 9.3924 -5.3679 -1.1007 C 0 0 0 0 0 0 8.3841 -6.3533 -1.1688 C 0 0 0 0 0 0 7.0275 -5.9736 -1.2006 C 0 0 0 0 0 0 6.6845 -4.6084 -1.1579 C 0 0 0 0 0 0 7.6852 -3.6196 -1.0947 C 0 0 0 0 0 0 9.0414 -4.0011 -1.0639 C 0 0 0 0 0 0 4.9594 -4.1257 -1.1789 S 0 0 0 0 0 0 4.1557 -5.2492 -1.6791 O 0 0 0 0 0 0 4.8450 -2.7953 -1.7961 O 0 0 0 0 0 0 4.5945 -3.9258 0.4993 N 0 0 2 0 0 0 4.8294 -2.6157 1.1430 C 0 0 0 0 0 0 3.6289 -1.6682 1.1136 C 0 0 0 0 0 0 3.2654 -1.1337 2.1583 O 0 0 0 0 0 0 3.0588 -1.4860 -0.0880 N 0 0 0 0 0 0 1.9334 -0.7078 -0.4711 C 0 0 0 0 0 0 1.6716 -0.6146 -1.8542 C 0 0 0 0 0 0 0.5703 0.1236 -2.3265 C 0 0 0 0 0 0 -0.2883 0.7738 -1.4220 C 0 0 0 0 0 0 -0.0258 0.7015 -0.0295 C 0 0 0 0 0 0 1.0715 -0.0475 0.4389 C 0 0 0 0 0 0 -0.8328 1.3435 0.8829 O 0 0 0 0 0 0 -1.6762 2.3425 0.3217 C 0 0 0 0 0 0 -2.3555 1.7882 -0.9400 C 0 0 0 0 0 0 -1.3659 1.4745 -1.9135 O 0 0 0 0 0 0 4.2796 -5.0960 1.3483 C 0 0 0 0 0 0 3.0515 -4.8421 2.2482 C 0 0 0 0 0 0 2.7143 -6.0908 3.0787 C 0 0 0 0 0 0 3.9239 -6.5515 3.9098 C 0 0 0 0 0 0 5.1562 -6.7897 3.0203 C 0 0 0 0 0 0 5.4955 -5.5412 2.1900 C 0 0 0 0 0 0 11.0065 -6.7129 -1.6034 H 0 0 0 0 0 0 11.4808 -5.0169 -1.5284 H 0 0 0 0 0 0 11.1791 -5.9146 -0.0352 H 0 0 0 0 0 0 8.6454 -7.4017 -1.1986 H 0 0 0 0 0 0 6.2476 -6.7197 -1.2532 H 0 0 0 0 0 0 7.4070 -2.5762 -1.0741 H 0 0 0 0 0 0 9.8088 -3.2416 -1.0146 H 0 0 0 0 0 0 5.6647 -2.1154 0.6538 H 0 0 0 0 0 0 5.1342 -2.7474 2.1800 H 0 0 0 0 0 0 3.5323 -1.9806 -0.8393 H 0 0 0 0 0 0 2.3144 -1.1131 -2.5662 H 0 0 0 0 0 0 0.3758 0.1841 -3.3868 H 0 0 0 0 0 0 1.2281 -0.0938 1.5050 H 0 0 0 0 0 0 -2.4234 2.6298 1.0614 H 0 0 0 0 0 0 -1.0914 3.2335 0.0886 H 0 0 0 0 0 0 -2.9408 0.8977 -0.7060 H 0 0 0 0 0 0 -3.0409 2.5254 -1.3581 H 0 0 0 0 0 0 4.0193 -5.9255 0.6889 H 0 0 0 0 0 0 3.2307 -4.0083 2.9277 H 0 0 0 0 0 0 2.1915 -4.5636 1.6372 H 0 0 0 0 0 0 2.3957 -6.8959 2.4150 H 0 0 0 0 0 0 1.8689 -5.8813 3.7350 H 0 0 0 0 0 0 3.6751 -7.4635 4.4539 H 0 0 0 0 0 0 4.1564 -5.7982 4.6642 H 0 0 0 0 0 0 4.9686 -7.6325 2.3535 H 0 0 0 0 0 0 6.0111 -7.0698 3.6368 H 0 0 0 0 0 0 6.3483 -5.7560 1.5468 H 0 0 0 0 0 0 5.8138 -4.7483 2.8661 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 26 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC01162453 > -10.1773 > 6.38849e-05 > 1 > 11_R_8_26_12 > 11_R_8_26_12 > ZINC01162453-488 $$$$ ZINC01164054 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9144 5.4685 -3.5654 C 0 0 0 0 0 0 1.2238 3.9910 -3.2770 C 0 0 0 0 0 0 1.2125 3.6485 -1.7718 C 0 0 1 0 0 0 0.2505 3.9734 -1.3687 H 0 0 0 0 0 0 1.3610 2.1351 -1.5030 C 0 0 0 0 0 0 1.8084 1.3968 -2.3796 O 0 0 0 0 0 0 0.9786 1.7122 -0.2893 N 0 0 0 0 0 0 0.9925 0.4005 0.2225 C 0 0 0 0 0 0 0.5827 0.2111 1.4757 N 0 0 0 0 0 0 0.6482 -1.1341 1.8594 C 0 0 0 0 0 0 1.1150 -1.9658 0.8628 C 0 0 0 0 0 0 1.4905 -1.0745 -0.5983 S 0 0 0 0 0 0 1.3215 -3.4163 0.8808 C 0 0 0 0 0 0 1.0753 -4.1087 1.8692 O 0 0 0 0 0 0 1.8005 -3.9065 -0.2775 O 0 0 0 0 0 0 2.0480 -5.2961 -0.3977 C 0 0 0 0 0 0 2.5854 -5.5902 -1.8009 C 0 0 0 0 0 0 0.2232 -1.5072 3.2483 C 0 0 0 0 0 0 2.2871 4.3583 -1.1556 O 0 0 0 0 0 0 2.2691 4.6716 0.1604 C 0 0 0 0 0 0 1.3339 4.3596 0.9003 O 0 0 0 0 0 0 3.5055 5.3990 0.5881 C 0 0 0 0 0 0 4.6912 5.1757 -0.1515 C 0 0 0 0 0 0 5.8758 5.8134 0.2320 C 0 0 0 0 0 0 5.9476 6.6393 1.2841 N 0 0 0 0 0 0 4.8356 6.8808 2.0048 C 0 0 0 0 0 0 3.5747 6.2905 1.7021 C 0 0 0 0 0 0 2.4535 6.6286 2.5078 C 0 0 0 0 0 0 2.5805 7.5130 3.5945 C 0 0 0 0 0 0 3.8279 8.0809 3.8947 C 0 0 0 0 0 0 4.9399 7.7623 3.0977 C 0 0 0 0 0 0 7.1633 5.5857 -0.5292 C 0 0 0 0 0 0 1.6578 6.1253 -3.1122 H 0 0 0 0 0 0 0.9151 5.6622 -4.6383 H 0 0 0 0 0 0 -0.0643 5.7519 -3.1775 H 0 0 0 0 0 0 2.1934 3.7327 -3.7061 H 0 0 0 0 0 0 0.4914 3.3703 -3.7957 H 0 0 0 0 0 0 0.6791 2.4248 0.3626 H 0 0 0 0 0 0 2.7711 -5.6102 0.3565 H 0 0 0 0 0 0 1.1264 -5.8531 -0.2223 H 0 0 0 0 0 0 2.7861 -6.6543 -1.9246 H 0 0 0 0 0 0 1.8669 -5.2934 -2.5653 H 0 0 0 0 0 0 3.5143 -5.0501 -1.9854 H 0 0 0 0 0 0 1.0407 -1.9757 3.7965 H 0 0 0 0 0 0 -0.0988 -0.6368 3.8205 H 0 0 0 0 0 0 -0.6074 -2.2128 3.2287 H 0 0 0 0 0 0 4.7034 4.5065 -1.0013 H 0 0 0 0 0 0 1.4699 6.2307 2.3202 H 0 0 0 0 0 0 1.7167 7.7559 4.1991 H 0 0 0 0 0 0 3.9322 8.7604 4.7285 H 0 0 0 0 0 0 5.9024 8.1979 3.3154 H 0 0 0 0 0 0 7.6489 4.6753 -0.1784 H 0 0 0 0 0 0 6.9682 5.4859 -1.5968 H 0 0 0 0 0 0 7.8537 6.4181 -0.3888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 18 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 25 26 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01164054 > 3_S_19_5_2_4 > -61.4614 > 9.20593e-05 > 1 > 3_S_19_5_2_4 > 3_S_19_5_2_4 > ZINC01164054-489 $$$$ ZINC01164767 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.5840 7.1853 3.3437 C 0 0 0 0 0 0 0.5109 7.3784 1.8127 C 0 0 0 0 0 0 -0.2842 6.1818 1.1912 C 0 0 0 0 0 0 0.6097 5.0332 0.8764 C 0 0 0 0 0 0 1.9736 5.0331 0.8605 C 0 0 0 0 0 0 2.2945 3.6956 0.5430 C 0 0 0 0 0 0 3.5485 3.0734 0.3840 C 0 0 0 0 0 0 3.6216 1.6849 0.1097 C 0 0 0 0 0 0 2.4227 0.9275 -0.0560 C 0 0 0 0 0 0 2.4472 -0.4603 -0.3435 C 0 0 0 0 0 0 1.2476 -1.1829 -0.5009 C 0 0 0 0 0 0 0.0055 -0.5339 -0.3719 C 0 0 0 0 0 0 -0.0396 0.8422 -0.0821 C 0 0 0 0 0 0 1.1588 1.5663 0.0752 C 0 0 0 0 0 0 1.1287 2.9363 0.3770 C 0 0 0 0 0 0 0.0552 3.7980 0.5762 O 0 0 0 0 0 0 4.8237 1.0830 0.0066 N 0 0 0 0 0 0 6.3452 1.5293 0.6845 S 0 0 0 0 0 0 7.1033 0.2716 0.7365 O 0 0 0 0 0 0 6.8131 2.6780 -0.1042 O 0 0 0 0 0 0 5.9457 2.0482 2.3548 C 0 0 0 0 0 0 5.9971 3.4117 2.7022 C 0 0 0 0 0 0 5.6380 3.8178 4.0025 C 0 0 0 0 0 0 5.2336 2.8585 4.9662 C 0 0 0 0 0 0 5.1997 1.4954 4.6036 C 0 0 0 0 0 0 5.5528 1.0859 3.3022 C 0 0 0 0 0 0 4.8622 3.1670 6.2557 O 0 0 0 0 0 0 4.8757 4.5319 6.6480 C 0 0 0 0 0 0 2.7820 6.2168 1.1696 C 0 0 0 0 0 0 3.9991 6.1987 1.3465 O 0 0 0 0 0 0 1.9638 7.5188 1.2334 C 0 0 0 0 0 0 -0.2498 8.6889 1.5318 C 0 0 0 0 0 0 1.1312 7.9977 3.8237 H 0 0 0 0 0 0 -0.4100 7.1562 3.7920 H 0 0 0 0 0 0 1.0841 6.2533 3.6114 H 0 0 0 0 0 0 -1.0978 5.8623 1.8439 H 0 0 0 0 0 0 -0.7574 6.4947 0.2595 H 0 0 0 0 0 0 4.4413 3.6731 0.4736 H 0 0 0 0 0 0 3.3785 -0.9949 -0.4480 H 0 0 0 0 0 0 1.2807 -2.2403 -0.7216 H 0 0 0 0 0 0 -0.9125 -1.0910 -0.4930 H 0 0 0 0 0 0 -0.9919 1.3426 0.0214 H 0 0 0 0 0 0 4.8230 0.1456 -0.3556 H 0 0 0 0 0 0 6.2953 4.1441 1.9653 H 0 0 0 0 0 0 5.6772 4.8723 4.2294 H 0 0 0 0 0 0 4.8943 0.7589 5.3325 H 0 0 0 0 0 0 5.5197 0.0435 3.0217 H 0 0 0 0 0 0 5.8782 4.9565 6.5798 H 0 0 0 0 0 0 4.1886 5.1271 6.0449 H 0 0 0 0 0 0 4.5550 4.6108 7.6867 H 0 0 0 0 0 0 2.5304 8.2552 1.8032 H 0 0 0 0 0 0 1.9121 7.8979 0.2129 H 0 0 0 0 0 0 -0.3253 8.8874 0.4618 H 0 0 0 0 0 0 -1.2653 8.6542 1.9289 H 0 0 0 0 0 0 0.2492 9.5459 1.9863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 15 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 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 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 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 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01164767 > 23.157 > 4.81473e-05 > 1 > ZINC01164767-490 $$$$ ZINC01181979 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.9044 12.4016 1.2656 C 0 0 0 0 0 0 3.4582 11.9311 1.0499 C 0 0 0 0 0 0 2.7867 12.6686 -0.1181 C 0 0 0 0 0 0 3.3789 10.4217 0.8673 C 0 0 0 0 0 0 2.6228 9.6406 1.7654 C 0 0 0 0 0 0 2.5254 8.2480 1.5865 C 0 0 0 0 0 0 3.1761 7.6175 0.5029 C 0 0 0 0 0 0 3.9548 8.3955 -0.3769 C 0 0 0 0 0 0 4.0512 9.7890 -0.2003 C 0 0 0 0 0 0 3.0277 6.1733 0.2481 C 0 0 0 0 0 0 1.8903 5.4373 0.1569 C 0 0 0 0 0 0 0.5377 6.0000 0.2370 C 0 0 0 0 0 0 -0.4038 5.4621 0.8147 O 0 0 0 0 0 0 0.4067 7.1625 -0.4119 N 0 0 0 0 0 0 -0.8076 7.9638 -0.4632 C 0 0 2 0 0 0 -1.2948 7.9489 0.5149 H 0 0 0 0 0 0 -1.8086 7.4344 -1.5090 C 0 0 0 0 0 0 -2.8519 8.5260 -1.7870 C 0 0 0 0 0 0 -2.0507 10.1172 -1.4253 S 0 0 0 0 0 0 -2.7599 10.7534 -0.3092 O 0 0 0 0 0 0 -1.7870 10.8302 -2.6805 O 0 0 0 0 0 0 -0.4917 9.4235 -0.8090 C 0 0 0 0 0 0 2.0019 4.0524 0.0028 N 0 0 0 0 0 0 1.4058 3.3276 -0.9594 C 0 0 0 0 0 0 0.7471 3.8131 -1.8794 O 0 0 0 0 0 0 1.5677 1.8407 -0.8278 C 0 0 0 0 0 0 0.5116 0.9872 -1.2156 C 0 0 0 0 0 0 0.6474 -0.4110 -1.1115 C 0 0 0 0 0 0 1.8467 -0.9676 -0.6282 C 0 0 0 0 0 0 2.9122 -0.1261 -0.2557 C 0 0 0 0 0 0 2.7766 1.2727 -0.3589 C 0 0 0 0 0 0 5.5312 12.2000 0.3969 H 0 0 0 0 0 0 4.9431 13.4742 1.4572 H 0 0 0 0 0 0 5.3535 11.8989 2.1228 H 0 0 0 0 0 0 2.9016 12.1867 1.9531 H 0 0 0 0 0 0 1.7453 12.3632 -0.2265 H 0 0 0 0 0 0 2.7961 13.7473 0.0407 H 0 0 0 0 0 0 3.2902 12.4702 -1.0645 H 0 0 0 0 0 0 2.1067 10.1055 2.5933 H 0 0 0 0 0 0 1.9325 7.6672 2.2792 H 0 0 0 0 0 0 4.4647 7.9304 -1.2087 H 0 0 0 0 0 0 4.6380 10.3731 -0.8945 H 0 0 0 0 0 0 3.9695 5.6517 0.1545 H 0 0 0 0 0 0 1.2437 7.5206 -0.8461 H 0 0 0 0 0 0 -1.2767 7.2141 -2.4358 H 0 0 0 0 0 0 -2.2761 6.5031 -1.1855 H 0 0 0 0 0 0 -3.7075 8.4455 -1.1179 H 0 0 0 0 0 0 -3.2093 8.5333 -2.8155 H 0 0 0 0 0 0 -0.1546 10.0145 0.0418 H 0 0 0 0 0 0 0.2298 9.5228 -1.6180 H 0 0 0 0 0 0 2.5179 3.5497 0.7045 H 0 0 0 0 0 0 -0.4096 1.4102 -1.5929 H 0 0 0 0 0 0 -0.1685 -1.0554 -1.4061 H 0 0 0 0 0 0 1.9512 -2.0403 -0.5511 H 0 0 0 0 0 0 3.8364 -0.5563 0.1027 H 0 0 0 0 0 0 3.6142 1.8985 -0.0881 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01181979 > 15_R_14_22_17_16 > -53.9387 > 5.39059e-05 > 1 > 15_R_14_22_17_16 > 15_R_14_22_17_16 > ZINC01181979-491 $$$$ ZINC01185044 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0966 6.1651 -7.3878 C 0 0 0 0 0 0 -1.6385 7.1662 -6.4910 O 0 0 0 0 0 0 -0.9577 6.7644 -5.3630 C 0 0 0 0 0 0 -0.4956 7.7784 -4.5021 C 0 0 0 0 0 0 0.2104 7.4616 -3.3263 C 0 0 0 0 0 0 0.4748 6.1179 -2.9933 C 0 0 0 0 0 0 0.0027 5.0932 -3.8461 C 0 0 0 0 0 0 -0.7032 5.4134 -5.0221 C 0 0 0 0 0 0 1.1735 5.8730 -1.7823 N 0 0 0 0 0 0 1.8993 4.7988 -1.4271 C 0 0 0 0 0 0 2.0907 3.8209 -2.1445 O 0 0 0 0 0 0 2.5264 4.8124 -0.0309 C 0 0 0 0 0 0 3.7657 5.7373 0.0494 C 0 0 1 0 0 0 4.3597 5.7136 -0.8665 H 0 0 0 0 0 0 3.3925 7.1646 0.3892 C 0 0 0 0 0 0 2.5960 7.8324 -0.2732 O 0 0 0 0 0 0 3.9871 7.5150 1.5315 N 0 0 0 0 0 0 4.7404 6.5116 2.0582 C 0 0 0 0 0 0 5.6512 6.5573 3.4652 S 0 0 0 0 0 0 4.6056 5.4520 1.2083 N 0 0 0 0 0 0 5.4565 4.2472 1.2216 C 0 0 0 0 0 0 6.8201 4.5162 0.5728 C 0 0 0 0 0 0 7.0461 5.5502 -0.0589 O 0 0 0 0 0 0 7.6839 3.5161 0.7632 O 0 0 0 0 0 0 8.9913 3.6268 0.2288 C 0 0 0 0 0 0 3.8363 8.8135 2.0929 C 0 0 0 0 0 0 4.5516 9.9049 1.5511 C 0 0 0 0 0 0 4.3963 11.1925 2.0996 C 0 0 0 0 0 0 3.5257 11.3960 3.1877 C 0 0 0 0 0 0 2.8080 10.3115 3.7280 C 0 0 0 0 0 0 2.9599 9.0224 3.1820 C 0 0 0 0 0 0 -1.2683 5.5789 -7.7880 H 0 0 0 0 0 0 -2.8138 5.4981 -6.9077 H 0 0 0 0 0 0 -2.6009 6.6397 -8.2295 H 0 0 0 0 0 0 -0.6859 8.8123 -4.7497 H 0 0 0 0 0 0 0.5539 8.2628 -2.6873 H 0 0 0 0 0 0 0.1667 4.0515 -3.6139 H 0 0 0 0 0 0 -1.0405 4.5993 -5.6443 H 0 0 0 0 0 0 1.2385 6.6683 -1.1573 H 0 0 0 0 0 0 1.7695 5.0915 0.7039 H 0 0 0 0 0 0 2.7996 3.7846 0.2059 H 0 0 0 0 0 0 5.5987 3.8704 2.2355 H 0 0 0 0 0 0 4.9817 3.4403 0.6649 H 0 0 0 0 0 0 9.5084 4.4929 0.6440 H 0 0 0 0 0 0 9.5695 2.7356 0.4722 H 0 0 0 0 0 0 8.9604 3.7278 -0.8570 H 0 0 0 0 0 0 5.2220 9.7608 0.7159 H 0 0 0 0 0 0 4.9463 12.0250 1.6851 H 0 0 0 0 0 0 3.4090 12.3846 3.6085 H 0 0 0 0 0 0 2.1415 10.4684 4.5637 H 0 0 0 0 0 0 2.4058 8.1980 3.6068 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 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 20 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 26 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 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01185044 > 13_S_20_15_12_14 > -0.238163 > 9.87752e-05 > 1 > 13_S_20_15_12_14 > 13_S_20_15_12_14 > ZINC01185044-492 $$$$ ZINC01194220 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1432 5.3322 -8.0193 C 0 0 0 0 0 0 -0.8862 5.2305 -6.8908 C 0 0 0 0 0 0 -0.2818 4.6238 -5.7618 O 0 0 0 0 0 0 -1.0120 4.4398 -4.6511 C 0 0 0 0 0 0 -2.1974 4.7517 -4.5198 O 0 0 0 0 0 0 -0.2072 3.7773 -3.5320 C 0 0 0 0 0 0 -0.9978 3.6933 -2.3542 O 0 0 0 0 0 0 -0.4624 3.0661 -1.2502 C 0 0 0 0 0 0 0.8533 2.5373 -1.2139 C 0 0 0 0 0 0 1.3359 1.8967 -0.0569 C 0 0 0 0 0 0 0.5124 1.7735 1.0757 C 0 0 0 0 0 0 -0.7924 2.2976 1.0496 C 0 0 0 0 0 0 -1.2830 2.9515 -0.1018 C 0 0 0 0 0 0 -2.7023 3.4944 -0.1089 C 0 0 1 0 0 0 -2.8337 4.2148 -0.9193 H 0 0 0 0 0 0 -3.6640 2.4226 -0.3542 N 0 0 0 0 0 0 -4.1433 1.6672 0.6500 C 0 0 0 0 0 0 -3.8868 0.2820 0.6348 C 0 0 0 0 0 0 -4.4150 -0.5480 1.6402 C 0 0 0 0 0 0 -5.2077 0.0072 2.6610 C 0 0 0 0 0 0 -5.4614 1.3923 2.6783 C 0 0 0 0 0 0 -4.9305 2.2414 1.6798 C 0 0 0 0 0 0 -5.1570 3.6988 1.7246 C 0 0 0 0 0 0 -4.1417 4.6265 1.3952 C 0 0 0 0 0 0 -4.3461 5.9555 1.4891 N 0 0 0 0 0 0 -5.5720 6.2999 1.8782 C 0 0 0 0 0 0 -6.5878 5.4762 2.1851 N 0 0 0 0 0 0 -6.3765 4.1520 2.1130 N 0 0 0 0 0 0 -5.8679 8.0565 1.9878 S 0 0 0 0 0 0 -7.5894 8.1395 2.5655 C 0 0 0 0 0 0 -8.0517 9.5907 2.7372 C 0 0 0 0 0 0 -2.8689 4.2292 1.0724 O 0 0 0 0 0 0 0.9996 5.9345 -7.7155 H 0 0 0 0 0 0 0.5091 4.3462 -8.3065 H 0 0 0 0 0 0 -0.2955 5.7965 -8.9025 H 0 0 0 0 0 0 -1.7437 4.6387 -7.2152 H 0 0 0 0 0 0 -1.2540 6.2231 -6.6259 H 0 0 0 0 0 0 0.6911 4.3652 -3.3420 H 0 0 0 0 0 0 0.0926 2.7813 -3.8589 H 0 0 0 0 0 0 1.5159 2.6084 -2.0622 H 0 0 0 0 0 0 2.3392 1.4970 -0.0396 H 0 0 0 0 0 0 0.8786 1.2787 1.9636 H 0 0 0 0 0 0 -1.4277 2.2001 1.9178 H 0 0 0 0 0 0 -4.3821 2.6894 -1.0137 H 0 0 0 0 0 0 -3.2826 -0.1475 -0.1518 H 0 0 0 0 0 0 -4.2145 -1.6095 1.6243 H 0 0 0 0 0 0 -5.6175 -0.6272 3.4341 H 0 0 0 0 0 0 -6.0625 1.8096 3.4736 H 0 0 0 0 0 0 -8.2313 7.6260 1.8485 H 0 0 0 0 0 0 -7.6731 7.6065 3.5134 H 0 0 0 0 0 0 -7.9941 10.1354 1.7944 H 0 0 0 0 0 0 -9.0845 9.6321 3.0838 H 0 0 0 0 0 0 -7.4339 10.1161 3.4660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 32 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01194220 > 14_S_32_16_13_15 > 38.7231 > 6.63013e-05 > 1 > 14_S_32_16_13_15 > 14_S_32_16_13_15 > ZINC01194220-493 $$$$ ZINC01196218 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.6403 8.5526 -0.8416 C 0 0 0 0 0 0 5.3981 7.6965 -0.7066 C 0 0 0 0 0 0 4.2469 7.9947 -1.4600 C 0 0 0 0 0 0 3.0957 7.1959 -1.3297 C 0 0 0 0 0 0 3.0774 6.0910 -0.4521 C 0 0 0 0 0 0 4.2341 5.7988 0.3178 C 0 0 0 0 0 0 5.3867 6.6023 0.1805 C 0 0 0 0 0 0 4.2632 4.6444 1.3055 C 0 0 0 0 0 0 1.8448 5.3023 -0.3605 C 0 0 0 0 0 0 0.5749 5.7690 -0.1171 C 0 0 0 0 0 0 -0.6226 4.5027 -0.1125 S 0 0 0 0 0 0 0.6654 3.3574 -0.4681 C 0 0 0 0 0 0 1.8710 3.9156 -0.5668 N 0 0 0 0 0 0 0.5606 1.9651 -0.6507 N 0 0 0 0 0 0 -0.5387 1.2029 -0.5766 C 0 0 0 0 0 0 -1.6808 1.6291 -0.4216 O 0 0 0 0 0 0 -0.3017 -0.2653 -0.8006 C 0 0 0 0 0 0 0.8856 -0.8942 -0.3500 C 0 0 0 0 0 0 1.0814 -2.2753 -0.5562 C 0 0 0 0 0 0 0.0888 -3.0342 -1.2055 C 0 0 0 0 0 0 -1.1059 -2.4264 -1.6351 C 0 0 0 0 0 0 -1.2993 -1.0452 -1.4302 C 0 0 0 0 0 0 0.3440 -4.7891 -1.4734 S 0 0 0 0 0 0 1.3586 -5.2652 -0.5218 O 0 0 0 0 0 0 -0.9676 -5.4442 -1.5804 O 0 0 0 0 0 0 1.0632 -4.8402 -3.0420 N 0 0 0 0 0 0 0.2642 -4.6071 -4.2474 C 0 0 0 0 0 0 1.1757 -3.7995 -5.1745 C 0 0 0 0 0 0 2.5823 -4.2148 -4.7505 C 0 0 0 0 0 0 2.4538 -4.4298 -3.2415 C 0 0 0 0 0 0 6.6901 9.0176 -1.8266 H 0 0 0 0 0 0 6.6370 9.3411 -0.0888 H 0 0 0 0 0 0 7.5412 7.9530 -0.7080 H 0 0 0 0 0 0 4.2413 8.8334 -2.1411 H 0 0 0 0 0 0 2.2194 7.4273 -1.9173 H 0 0 0 0 0 0 6.2692 6.3809 0.7635 H 0 0 0 0 0 0 4.3439 3.6963 0.7736 H 0 0 0 0 0 0 5.1108 4.7238 1.9863 H 0 0 0 0 0 0 3.3550 4.6264 1.9085 H 0 0 0 0 0 0 0.2780 6.7896 0.0678 H 0 0 0 0 0 0 1.4239 1.4929 -0.8539 H 0 0 0 0 0 0 1.6481 -0.3330 0.1711 H 0 0 0 0 0 0 1.9823 -2.7634 -0.2121 H 0 0 0 0 0 0 -1.8688 -3.0255 -2.1113 H 0 0 0 0 0 0 -2.2217 -0.5812 -1.7533 H 0 0 0 0 0 0 0.0013 -5.5718 -4.6837 H 0 0 0 0 0 0 -0.6626 -4.0804 -4.0181 H 0 0 0 0 0 0 1.0343 -2.7331 -4.9933 H 0 0 0 0 0 0 0.9774 -3.9894 -6.2299 H 0 0 0 0 0 0 3.3413 -3.4761 -5.0100 H 0 0 0 0 0 0 2.8508 -5.1556 -5.2335 H 0 0 0 0 0 0 2.6402 -3.5010 -2.7018 H 0 0 0 0 0 0 3.1381 -5.1887 -2.8589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 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 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01196218 > 0.253754 > 9.34944e-05 > 1 > ZINC01196218-494 $$$$ ZINC01196509 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.2253 -10.5207 0.7508 C 0 0 0 0 0 0 7.9410 -9.6282 -0.4664 C 0 0 0 0 0 0 7.8614 -10.4453 -1.7645 C 0 0 0 0 0 0 6.6894 -8.7860 -0.2601 C 0 0 0 0 0 0 6.7794 -7.3792 -0.2326 C 0 0 0 0 0 0 5.6242 -6.5958 -0.0429 C 0 0 0 0 0 0 4.3576 -7.2015 0.1225 C 0 0 0 0 0 0 4.2750 -8.6119 0.0942 C 0 0 0 0 0 0 5.4288 -9.3973 -0.0955 C 0 0 0 0 0 0 3.1487 -6.3863 0.3255 C 0 0 0 0 0 0 1.8804 -6.8112 0.6541 C 0 0 0 0 0 0 0.7348 -5.5050 0.7945 S 0 0 0 0 0 0 2.0356 -4.3930 0.3936 C 0 0 0 0 0 0 3.2078 -4.9904 0.1857 N 0 0 0 0 0 0 1.9719 -2.9905 0.2819 N 0 0 0 0 0 0 0.9084 -2.1960 0.4623 C 0 0 0 0 0 0 -0.2377 -2.5874 0.6713 O 0 0 0 0 0 0 1.1875 -0.7281 0.3007 C 0 0 0 0 0 0 0.2078 0.1086 -0.2818 C 0 0 0 0 0 0 0.4426 1.4908 -0.4279 C 0 0 0 0 0 0 1.6556 2.0426 0.0251 C 0 0 0 0 0 0 2.6362 1.2239 0.6175 C 0 0 0 0 0 0 2.4009 -0.1591 0.7601 C 0 0 0 0 0 0 1.9506 3.8026 -0.1458 S 0 0 0 0 0 0 3.4000 4.0407 -0.0818 O 0 0 0 0 0 0 1.1505 4.3030 -1.2727 O 0 0 0 0 0 0 1.2605 4.4511 1.3018 N 0 0 0 0 0 0 1.9744 4.2350 2.5652 C 0 0 0 0 0 0 -0.2021 4.4962 1.4122 C 0 0 0 0 0 0 7.4271 -11.2442 0.9172 H 0 0 0 0 0 0 9.1539 -11.0772 0.6218 H 0 0 0 0 0 0 8.3241 -9.9222 1.6571 H 0 0 0 0 0 0 8.7867 -8.9462 -0.5683 H 0 0 0 0 0 0 7.0425 -11.1644 -1.7402 H 0 0 0 0 0 0 7.7045 -9.7938 -2.6248 H 0 0 0 0 0 0 8.7836 -11.0005 -1.9367 H 0 0 0 0 0 0 7.7346 -6.8902 -0.3569 H 0 0 0 0 0 0 5.7187 -5.5201 -0.0243 H 0 0 0 0 0 0 3.3243 -9.1077 0.2128 H 0 0 0 0 0 0 5.3411 -10.4737 -0.1155 H 0 0 0 0 0 0 1.5448 -7.8210 0.8271 H 0 0 0 0 0 0 2.8365 -2.5381 0.0407 H 0 0 0 0 0 0 -0.7282 -0.3144 -0.6218 H 0 0 0 0 0 0 -0.2990 2.1326 -0.8818 H 0 0 0 0 0 0 3.5603 1.6663 0.9619 H 0 0 0 0 0 0 3.1547 -0.7705 1.2356 H 0 0 0 0 0 0 3.0373 4.4460 2.4394 H 0 0 0 0 0 0 1.5941 4.8969 3.3435 H 0 0 0 0 0 0 1.8641 3.2016 2.8946 H 0 0 0 0 0 0 -0.6030 3.4996 1.5984 H 0 0 0 0 0 0 -0.5093 5.1575 2.2225 H 0 0 0 0 0 0 -0.6396 4.8773 0.4884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01196509 > -19.6342 > 0.000124752 > 1 > ZINC01196509-495 $$$$ ZINC01196555 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -1.4523 3.0796 -0.1349 C 0 0 0 0 0 0 -1.0677 1.6485 0.0132 C 0 0 0 0 0 0 0.0582 1.2831 0.6375 N 0 0 0 0 0 0 0.1725 -0.1023 0.6364 C 0 0 0 0 0 0 1.2208 -0.8596 1.1961 C 0 0 0 0 0 0 1.2237 -2.2654 1.1297 C 0 0 0 0 0 0 0.1684 -2.9572 0.4983 C 0 0 0 0 0 0 -0.8923 -2.2152 -0.0758 C 0 0 0 0 0 0 -0.8840 -0.8103 -0.0025 C 0 0 0 0 0 0 -2.0673 0.3358 -0.6245 S 0 0 0 0 0 0 0.2526 -4.3769 0.4629 N 0 0 0 0 0 0 -0.6676 -5.2852 0.0939 C 0 0 0 0 0 0 -1.8315 -5.0307 -0.2080 O 0 0 0 0 0 0 -0.1989 -6.7106 0.1639 C 0 0 0 0 0 0 1.1148 -7.0671 -0.2279 C 0 0 0 0 0 0 1.5307 -8.4133 -0.1762 C 0 0 0 0 0 0 0.6306 -9.4072 0.2535 C 0 0 0 0 0 0 -0.6776 -9.0657 0.6445 C 0 0 0 0 0 0 -1.0931 -7.7199 0.5885 C 0 0 0 0 0 0 1.1581 -11.1187 0.3089 S 0 0 0 0 0 0 2.6259 -11.1471 0.3945 O 0 0 0 0 0 0 0.3356 -11.8259 1.3014 O 0 0 0 0 0 0 0.7192 -11.7266 -1.2563 N 0 0 0 0 0 0 -0.6905 -12.0570 -1.5467 C 0 0 0 0 0 0 -1.3607 -10.9712 -2.4088 C 0 0 0 0 0 0 -0.5467 -10.6851 -3.6761 C 0 0 0 0 0 0 0.8870 -10.2993 -3.2936 C 0 0 0 0 0 0 1.5467 -11.3914 -2.4320 C 0 0 0 0 0 0 -2.4039 3.1661 -0.6592 H 0 0 0 0 0 0 -1.5499 3.5430 0.8468 H 0 0 0 0 0 0 -0.6899 3.6139 -0.7018 H 0 0 0 0 0 0 2.0276 -0.3347 1.6828 H 0 0 0 0 0 0 2.0474 -2.8049 1.5750 H 0 0 0 0 0 0 -1.7224 -2.6895 -0.5777 H 0 0 0 0 0 0 1.1177 -4.7795 0.7851 H 0 0 0 0 0 0 1.8075 -6.3182 -0.5848 H 0 0 0 0 0 0 2.5309 -8.6958 -0.4724 H 0 0 0 0 0 0 -1.3545 -9.8401 0.9759 H 0 0 0 0 0 0 -2.1027 -7.4582 0.8760 H 0 0 0 0 0 0 -0.7186 -13.0137 -2.0693 H 0 0 0 0 0 0 -1.2436 -12.2041 -0.6181 H 0 0 0 0 0 0 -1.4761 -10.0531 -1.8334 H 0 0 0 0 0 0 -2.3691 -11.2870 -2.6788 H 0 0 0 0 0 0 -1.0129 -9.8847 -4.2515 H 0 0 0 0 0 0 -0.5350 -11.5681 -4.3164 H 0 0 0 0 0 0 0.8800 -9.3513 -2.7561 H 0 0 0 0 0 0 1.4795 -10.1334 -4.1941 H 0 0 0 0 0 0 2.5437 -11.0810 -2.1167 H 0 0 0 0 0 0 1.6855 -12.2966 -3.0241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 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 11 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 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 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 28 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 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01196555 > -4.22789 > 0.000109465 > 1 > ZINC01196555-496 $$$$ ZINC01196562 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.1416 -9.2028 -0.8394 C 0 0 0 0 0 0 6.8144 -8.5424 -0.5287 C 0 0 0 0 0 0 5.9889 -8.0891 -1.5749 C 0 0 0 0 0 0 4.7532 -7.4703 -1.2931 C 0 0 0 0 0 0 4.3373 -7.3002 0.0516 C 0 0 0 0 0 0 5.1735 -7.7520 1.1037 C 0 0 0 0 0 0 6.4058 -8.3708 0.8073 C 0 0 0 0 0 0 4.7681 -7.5730 2.5572 C 0 0 0 0 0 0 3.0509 -6.6675 0.3529 C 0 0 0 0 0 0 1.8692 -7.2863 0.6816 C 0 0 0 0 0 0 0.5754 -6.1549 0.9689 S 0 0 0 0 0 0 1.7092 -4.8524 0.6234 C 0 0 0 0 0 0 2.9384 -5.2715 0.3274 N 0 0 0 0 0 0 1.4642 -3.4659 0.6338 N 0 0 0 0 0 0 0.3187 -2.8325 0.9182 C 0 0 0 0 0 0 -0.7579 -3.3847 1.1344 O 0 0 0 0 0 0 0.4020 -1.3326 0.8706 C 0 0 0 0 0 0 -0.7044 -0.5868 0.4028 C 0 0 0 0 0 0 -0.6535 0.8214 0.3649 C 0 0 0 0 0 0 0.5024 1.4886 0.8117 C 0 0 0 0 0 0 1.6081 0.7600 1.2906 C 0 0 0 0 0 0 1.5566 -0.6487 1.3252 C 0 0 0 0 0 0 0.5640 3.2800 0.7784 S 0 0 0 0 0 0 1.9732 3.6985 0.7982 O 0 0 0 0 0 0 -0.3534 3.7595 -0.2652 O 0 0 0 0 0 0 -0.1218 3.7172 2.3051 N 0 0 0 0 0 0 0.6819 3.4972 3.5126 C 0 0 0 0 0 0 -1.5701 3.5626 2.4837 C 0 0 0 0 0 0 3.8854 -6.9949 -2.4464 C 0 0 0 0 0 0 8.9306 -8.4524 -0.8931 H 0 0 0 0 0 0 8.4069 -9.9267 -0.0684 H 0 0 0 0 0 0 8.1012 -9.7287 -1.7937 H 0 0 0 0 0 0 6.3074 -8.2165 -2.5995 H 0 0 0 0 0 0 7.0446 -8.7133 1.6086 H 0 0 0 0 0 0 3.8783 -8.1620 2.7798 H 0 0 0 0 0 0 5.5604 -7.8892 3.2359 H 0 0 0 0 0 0 4.5496 -6.5249 2.7651 H 0 0 0 0 0 0 1.6910 -8.3467 0.7682 H 0 0 0 0 0 0 2.2546 -2.8887 0.4036 H 0 0 0 0 0 0 -1.5963 -1.0994 0.0677 H 0 0 0 0 0 0 -1.4929 1.3952 -0.0012 H 0 0 0 0 0 0 2.4861 1.2900 1.6318 H 0 0 0 0 0 0 2.4058 -1.1925 1.7146 H 0 0 0 0 0 0 1.7013 3.8540 3.3581 H 0 0 0 0 0 0 0.2646 4.0407 4.3605 H 0 0 0 0 0 0 0.7210 2.4356 3.7576 H 0 0 0 0 0 0 -1.8314 2.5108 2.6017 H 0 0 0 0 0 0 -1.9133 4.1123 3.3604 H 0 0 0 0 0 0 -2.1023 3.9554 1.6161 H 0 0 0 0 0 0 3.7695 -5.9113 -2.4099 H 0 0 0 0 0 0 4.3223 -7.2540 -3.4108 H 0 0 0 0 0 0 2.8957 -7.4492 -2.3937 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 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 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 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 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 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01196562 > -10.8627 > 0.000189899 > 1 > ZINC01196562-497 $$$$ ZINC01201775 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0823 -5.6775 3.5815 C 0 0 0 0 0 0 1.6202 -4.7763 4.5397 C 0 0 0 0 0 0 1.7527 -3.3973 4.2449 C 0 0 0 0 0 0 1.3272 -2.9762 2.9743 C 0 0 0 0 0 0 0.8079 -3.8462 2.0493 C 0 0 0 0 0 0 0.6653 -5.2194 2.3078 C 0 0 0 0 0 0 0.4824 -3.0571 0.8354 C 0 0 0 0 0 0 0.0577 -3.5202 -0.2229 O 0 0 0 0 0 0 0.7888 -1.7711 1.1254 N 0 0 0 0 0 0 1.3349 -1.6280 2.3550 C 0 0 0 0 0 0 1.7889 -0.6071 2.8719 O 0 0 0 0 0 0 0.7167 -0.6834 0.1487 C 0 0 0 0 0 0 -0.6068 0.0717 0.2813 C 0 0 0 0 0 0 -1.5082 -0.3840 0.9851 O 0 0 0 0 0 0 -0.6814 1.2275 -0.3953 N 0 0 0 0 0 0 -1.7439 2.1757 -0.4581 C 0 0 0 0 0 0 -3.0952 1.7738 -0.3181 C 0 0 0 0 0 0 -4.1395 2.7101 -0.4180 C 0 0 0 0 0 0 -3.8505 4.0601 -0.6759 C 0 0 0 0 0 0 -2.5144 4.4725 -0.8296 C 0 0 0 0 0 0 -1.4478 3.5478 -0.7151 C 0 0 0 0 0 0 -0.0324 4.0394 -0.8943 C 0 0 0 0 0 0 0.8247 3.3442 -1.4426 O 0 0 0 0 0 0 0.2317 5.2362 -0.3526 N 0 0 0 0 0 0 1.5305 5.9013 -0.3548 C 0 0 0 0 0 0 2.3223 5.4957 0.9080 C 0 0 0 0 0 0 3.8108 5.8744 0.8351 C 0 0 0 0 0 0 4.1607 7.2913 1.3228 C 0 0 0 0 0 0 3.1900 8.4151 0.9198 C 0 0 0 0 0 0 2.5729 8.2796 -0.4818 C 0 0 0 0 0 0 1.2982 7.4181 -0.4913 C 0 0 0 0 0 0 0.9901 -6.7259 3.8275 H 0 0 0 0 0 0 1.9321 -5.1476 5.5055 H 0 0 0 0 0 0 2.1602 -2.6956 4.9595 H 0 0 0 0 0 0 0.2545 -5.8887 1.5647 H 0 0 0 0 0 0 0.8015 -1.0706 -0.8681 H 0 0 0 0 0 0 1.5480 0.0096 0.2903 H 0 0 0 0 0 0 0.1697 1.5302 -0.8566 H 0 0 0 0 0 0 -3.3537 0.7396 -0.1431 H 0 0 0 0 0 0 -5.1639 2.3853 -0.3071 H 0 0 0 0 0 0 -4.6550 4.7762 -0.7656 H 0 0 0 0 0 0 -2.3175 5.5113 -1.0515 H 0 0 0 0 0 0 -0.5266 5.6904 0.1307 H 0 0 0 0 0 0 2.0858 5.5692 -1.2353 H 0 0 0 0 0 0 1.8635 5.8978 1.8121 H 0 0 0 0 0 0 2.2725 4.4100 1.0082 H 0 0 0 0 0 0 4.1716 5.7360 -0.1850 H 0 0 0 0 0 0 4.3836 5.1655 1.4346 H 0 0 0 0 0 0 5.1597 7.5355 0.9584 H 0 0 0 0 0 0 4.2442 7.2865 2.4106 H 0 0 0 0 0 0 3.7294 9.3615 0.9814 H 0 0 0 0 0 0 2.3944 8.4941 1.6620 H 0 0 0 0 0 0 3.3050 7.9123 -1.2023 H 0 0 0 0 0 0 2.2977 9.2781 -0.8239 H 0 0 0 0 0 0 0.7778 7.5994 -1.4331 H 0 0 0 0 0 0 0.6221 7.7680 0.2901 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 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 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01201775 > 5.83591 > 7.78854e-05 > 1 > ZINC01201775-498 $$$$ ZINC01203223 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.7364 3.9505 -2.2882 C 0 0 0 0 0 0 7.9198 2.5592 -2.0703 O 0 0 0 0 0 0 6.8649 1.7158 -2.3390 C 0 0 0 0 0 0 7.0803 0.3396 -2.1377 C 0 0 0 0 0 0 6.0579 -0.5952 -2.3853 C 0 0 0 0 0 0 4.7898 -0.1715 -2.8368 C 0 0 0 0 0 0 4.5735 1.2090 -3.0467 C 0 0 0 0 0 0 5.5965 2.1442 -2.7994 C 0 0 0 0 0 0 3.8139 -1.0804 -3.0636 N 0 0 0 0 0 0 3.1433 -1.1048 -4.3663 C 0 0 0 0 0 0 1.8511 -0.2858 -4.4577 C 0 0 0 0 0 0 1.8575 0.7918 -5.0512 O 0 0 0 0 0 0 0.7632 -0.7887 -3.8589 N 0 0 0 0 0 0 -0.4016 -0.1122 -3.7042 N 0 0 0 0 0 0 -1.4009 -0.6625 -3.1053 C 0 0 0 0 0 0 -1.4479 -2.0840 -2.5789 C 0 0 0 0 0 0 -1.8277 -2.0856 -1.0851 C 0 0 0 0 0 0 -3.1235 -1.2950 -0.8197 C 0 0 0 0 0 0 -3.0193 0.1384 -1.3759 C 0 0 0 0 0 0 -2.6424 0.1560 -2.8714 C 0 0 0 0 0 0 3.2602 -2.2147 -1.8622 S 0 0 0 0 0 0 4.3792 -3.1371 -1.6242 O 0 0 0 0 0 0 1.9596 -2.7220 -2.3277 O 0 0 0 0 0 0 3.0059 -1.1787 -0.4218 C 0 0 0 0 0 0 1.8415 -0.3902 -0.3327 C 0 0 0 0 0 0 1.6457 0.4405 0.7886 C 0 0 0 0 0 0 2.6150 0.4808 1.8118 C 0 0 0 0 0 0 3.7810 -0.3065 1.7163 C 0 0 0 0 0 0 3.9790 -1.1388 0.5960 C 0 0 0 0 0 0 7.5044 4.1634 -3.3326 H 0 0 0 0 0 0 6.9466 4.3528 -1.6524 H 0 0 0 0 0 0 8.6579 4.4777 -2.0417 H 0 0 0 0 0 0 8.0449 -0.0029 -1.7930 H 0 0 0 0 0 0 6.2653 -1.6441 -2.2330 H 0 0 0 0 0 0 3.6170 1.5772 -3.3848 H 0 0 0 0 0 0 5.3781 3.1868 -2.9706 H 0 0 0 0 0 0 3.8298 -0.7441 -5.1338 H 0 0 0 0 0 0 2.9268 -2.1375 -4.6418 H 0 0 0 0 0 0 0.8434 -1.6804 -3.3775 H 0 0 0 0 0 0 -2.2032 -2.6365 -3.1386 H 0 0 0 0 0 0 -0.5211 -2.6325 -2.7256 H 0 0 0 0 0 0 -1.0126 -1.6558 -0.5009 H 0 0 0 0 0 0 -1.9417 -3.1123 -0.7352 H 0 0 0 0 0 0 -3.3321 -1.2670 0.2506 H 0 0 0 0 0 0 -3.9672 -1.8076 -1.2843 H 0 0 0 0 0 0 -2.2701 0.6931 -0.8086 H 0 0 0 0 0 0 -3.9631 0.6643 -1.2274 H 0 0 0 0 0 0 -2.5019 1.1833 -3.2119 H 0 0 0 0 0 0 -3.4605 -0.2560 -3.4628 H 0 0 0 0 0 0 1.1091 -0.4197 -1.1254 H 0 0 0 0 0 0 0.7555 1.0492 0.8604 H 0 0 0 0 0 0 2.4659 1.1204 2.6705 H 0 0 0 0 0 0 4.5247 -0.2700 2.4996 H 0 0 0 0 0 0 4.8713 -1.7419 0.5085 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 21 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01203223 > -11.8373 > 7.99744e-05 > 1 > ZINC01203223-499 $$$$ ZINC01212831 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.8802 2.8089 -2.1798 C 0 0 0 0 0 0 6.7901 1.7905 -2.4418 C 0 0 0 0 0 0 7.0432 0.4170 -2.2596 C 0 0 0 0 0 0 6.0277 -0.5273 -2.5021 C 0 0 0 0 0 0 4.7441 -0.1154 -2.9240 C 0 0 0 0 0 0 4.5010 1.2651 -3.1096 C 0 0 0 0 0 0 5.5150 2.2111 -2.8673 C 0 0 0 0 0 0 3.7783 -1.0365 -3.1463 N 0 0 0 0 0 0 3.0871 -1.0540 -4.4382 C 0 0 0 0 0 0 1.7810 -0.2543 -4.4994 C 0 0 0 0 0 0 1.7578 0.8247 -5.0899 O 0 0 0 0 0 0 0.7132 -0.7763 -3.8810 N 0 0 0 0 0 0 -0.4584 -0.1182 -3.6997 N 0 0 0 0 0 0 -1.4383 -0.6867 -3.0860 C 0 0 0 0 0 0 -1.4557 -2.1124 -2.5695 C 0 0 0 0 0 0 -1.8063 -2.1300 -1.0687 C 0 0 0 0 0 0 -3.1075 -1.3596 -0.7726 C 0 0 0 0 0 0 -3.0340 0.0791 -1.3201 C 0 0 0 0 0 0 -2.6863 0.1126 -2.8224 C 0 0 0 0 0 0 3.2638 -2.1950 -1.9512 S 0 0 0 0 0 0 4.3992 -3.1059 -1.7479 O 0 0 0 0 0 0 1.9614 -2.7136 -2.3986 O 0 0 0 0 0 0 3.0231 -1.1838 -0.4909 C 0 0 0 0 0 0 1.8544 -0.4059 -0.3722 C 0 0 0 0 0 0 1.6677 0.4036 0.7660 C 0 0 0 0 0 0 2.6503 0.4332 1.7768 C 0 0 0 0 0 0 3.8207 -0.3433 1.6517 C 0 0 0 0 0 0 4.0097 -1.1542 0.5142 C 0 0 0 0 0 0 7.7653 3.6772 -2.8294 H 0 0 0 0 0 0 7.8387 3.1464 -1.1441 H 0 0 0 0 0 0 8.8662 2.3811 -2.3633 H 0 0 0 0 0 0 8.0174 0.0787 -1.9374 H 0 0 0 0 0 0 6.2508 -1.5758 -2.3697 H 0 0 0 0 0 0 3.5324 1.6228 -3.4245 H 0 0 0 0 0 0 5.3049 3.2612 -3.0102 H 0 0 0 0 0 0 3.7560 -0.6725 -5.2111 H 0 0 0 0 0 0 2.8822 -2.0862 -4.7238 H 0 0 0 0 0 0 0.8168 -1.6691 -3.4063 H 0 0 0 0 0 0 -2.2141 -2.6712 -3.1187 H 0 0 0 0 0 0 -0.5247 -2.6470 -2.7385 H 0 0 0 0 0 0 -0.9860 -1.6929 -0.4974 H 0 0 0 0 0 0 -1.8992 -3.1606 -0.7243 H 0 0 0 0 0 0 -3.2957 -1.3420 0.3018 H 0 0 0 0 0 0 -3.9529 -1.8806 -1.2246 H 0 0 0 0 0 0 -2.2817 0.6402 -0.7633 H 0 0 0 0 0 0 -3.9819 0.5907 -1.1496 H 0 0 0 0 0 0 -2.5665 1.1442 -3.1579 H 0 0 0 0 0 0 -3.5098 -0.3065 -3.4011 H 0 0 0 0 0 0 1.1117 -0.4269 -1.1555 H 0 0 0 0 0 0 0.7743 1.0045 0.8601 H 0 0 0 0 0 0 2.5081 1.0567 2.6483 H 0 0 0 0 0 0 4.5746 -0.3149 2.4254 H 0 0 0 0 0 0 4.9051 -1.7487 0.4036 H 0 0 0 0 0 0 1 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 8 20 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01212831 > -11.1723 > 6.87068e-05 > 1 > ZINC01212831-500 $$$$ ZINC01215041 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0178 1.8407 0.2544 C 0 0 0 0 0 0 -0.9478 1.9712 1.4794 C 0 0 0 0 0 0 -0.1785 1.7916 2.8052 C 0 0 0 0 0 0 -1.5902 3.3689 1.4655 C 0 0 0 0 0 0 -2.0658 1.0796 1.3915 O 0 0 0 0 0 0 -1.9703 -0.2766 1.3534 C 0 0 0 0 0 0 -0.9179 -0.9083 1.4339 O 0 0 0 0 0 0 -3.2432 -0.8357 1.2336 N 0 0 0 0 0 0 -4.4919 -0.0757 1.2859 C 0 0 0 0 0 0 -5.6106 -1.1192 1.3230 C 0 0 2 0 0 0 -5.8987 -1.3056 2.3593 H 0 0 0 0 0 0 -4.9934 -2.3815 0.7456 C 0 0 0 0 0 0 -3.5025 -2.2761 1.0950 C 0 0 1 0 0 0 -3.3080 -2.7416 2.0619 H 0 0 0 0 0 0 -2.6537 -2.9609 0.0053 C 0 0 0 0 0 0 -2.2890 -2.4258 -1.0430 O 0 0 0 0 0 0 -2.4203 -4.2288 0.3311 O 0 0 0 0 0 0 -1.6314 -5.0211 -0.5436 C 0 0 0 0 0 0 -1.5087 -6.4558 -0.0160 C 0 0 0 0 0 0 -2.0925 -6.7852 1.0193 O 0 0 0 0 0 0 -0.6709 -7.4067 -0.8063 C 0 0 0 0 0 0 -0.0177 -7.0267 -2.0031 C 0 0 0 0 0 0 0.7627 -7.9572 -2.7173 C 0 0 0 0 0 0 0.9127 -9.2857 -2.2633 C 0 0 0 0 0 0 0.2587 -9.6603 -1.0697 C 0 0 0 0 0 0 -0.5221 -8.7354 -0.3498 C 0 0 0 0 0 0 1.7300 -10.2562 -3.0162 C 0 0 0 0 0 0 1.2902 -11.5873 -3.1971 C 0 0 0 0 0 0 2.0677 -12.5160 -3.9162 C 0 0 0 0 0 0 3.3022 -12.1244 -4.4659 C 0 0 0 0 0 0 3.7546 -10.8033 -4.2941 C 0 0 0 0 0 0 2.9723 -9.8785 -3.5749 C 0 0 0 0 0 0 -6.7400 -0.7235 0.5758 O 0 0 0 0 0 0 0.4928 0.8780 0.2270 H 0 0 0 0 0 0 0.7553 2.6093 0.2630 H 0 0 0 0 0 0 -0.5742 1.9427 -0.6779 H 0 0 0 0 0 0 0.5881 2.5580 2.9216 H 0 0 0 0 0 0 -0.8466 1.8604 3.6641 H 0 0 0 0 0 0 0.3277 0.8276 2.8589 H 0 0 0 0 0 0 -2.1625 3.5329 0.5516 H 0 0 0 0 0 0 -2.2727 3.5006 2.3059 H 0 0 0 0 0 0 -0.8372 4.1552 1.5270 H 0 0 0 0 0 0 -4.5323 0.5874 2.1516 H 0 0 0 0 0 0 -4.5532 0.5370 0.3843 H 0 0 0 0 0 0 -5.1315 -2.3903 -0.3381 H 0 0 0 0 0 0 -5.4508 -3.2897 1.1391 H 0 0 0 0 0 0 -2.0851 -5.0437 -1.5354 H 0 0 0 0 0 0 -0.6361 -4.5843 -0.6350 H 0 0 0 0 0 0 -0.0992 -6.0258 -2.4003 H 0 0 0 0 0 0 1.2446 -7.6472 -3.6334 H 0 0 0 0 0 0 0.3622 -10.6671 -0.6917 H 0 0 0 0 0 0 -1.0077 -9.0541 0.5627 H 0 0 0 0 0 0 0.3406 -11.9010 -2.7887 H 0 0 0 0 0 0 1.7148 -13.5287 -4.0470 H 0 0 0 0 0 0 3.9005 -12.8354 -5.0173 H 0 0 0 0 0 0 4.7031 -10.4984 -4.7117 H 0 0 0 0 0 0 3.3381 -8.8706 -3.4435 H 0 0 0 0 0 0 -7.1120 0.0533 0.9660 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 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 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01215041 > 10_S_33_9_12_11 > 13_S_8_15_12_14 > -4.12339 > 7.59456e-05 > 1 > 10_S_33_9_12_11 > 13_S_8_15_12_14 > 10_S_33_9_12_11 > 13_S_8_15_12_14 > ZINC01215041-501 $$$$ ZINC01222988 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.1655 1.5134 1.5891 C 0 0 0 0 0 0 -2.6637 1.6017 0.1389 C 0 0 0 0 0 0 -1.2955 2.0987 0.0450 N 0 0 0 0 0 0 -0.1516 1.4254 -0.2194 C 0 0 0 0 0 0 0.9196 2.2241 -0.2768 N 0 0 0 0 0 0 0.4598 3.4956 -0.0341 N 0 0 0 0 0 0 -0.8563 3.3699 0.1431 C 0 0 0 0 0 0 -1.9467 4.7189 0.4551 S 0 0 0 0 0 0 -0.7091 6.0290 0.7320 C 0 0 0 0 0 0 -1.2963 7.3816 1.1621 C 0 0 0 0 0 0 -2.3865 7.3728 1.7371 O 0 0 0 0 0 0 -0.5867 8.5239 0.9238 N 0 0 0 0 0 0 0.8779 8.4629 0.7527 C 0 0 0 0 0 0 1.5749 9.4418 1.7030 C 0 0 0 0 0 0 1.1165 10.8774 1.4531 C 0 0 0 0 0 0 -0.3760 10.9885 1.1971 C 0 0 0 0 0 0 -1.1808 9.8423 0.9387 C 0 0 0 0 0 0 -2.5554 10.0494 0.6440 C 0 0 0 0 0 0 -3.1178 11.3391 0.6483 C 0 0 0 0 0 0 -2.3153 12.4557 0.9318 C 0 0 0 0 0 0 -0.9474 12.2784 1.1988 C 0 0 0 0 0 0 -0.0484 -0.0123 -0.4533 C 0 0 0 0 0 0 -0.5283 -0.9388 0.4971 C 0 0 0 0 0 0 -0.4296 -2.3228 0.2539 C 0 0 0 0 0 0 0.1553 -2.7886 -0.9398 C 0 0 0 0 0 0 0.6436 -1.8687 -1.8882 C 0 0 0 0 0 0 0.5441 -0.4851 -1.6431 C 0 0 0 0 0 0 0.2486 -4.1034 -1.1717 N 0 0 0 0 0 0 -2.5383 0.8641 2.1986 H 0 0 0 0 0 0 -3.1855 2.4946 2.0646 H 0 0 0 0 0 0 -4.1806 1.1168 1.6217 H 0 0 0 0 0 0 -3.3101 2.2635 -0.4390 H 0 0 0 0 0 0 -2.7259 0.6259 -0.3431 H 0 0 0 0 0 0 -0.0183 5.6949 1.5064 H 0 0 0 0 0 0 -0.1498 6.1496 -0.1961 H 0 0 0 0 0 0 1.3126 7.4821 0.9390 H 0 0 0 0 0 0 1.1149 8.7111 -0.2829 H 0 0 0 0 0 0 1.3308 9.1633 2.7295 H 0 0 0 0 0 0 2.6595 9.3716 1.6139 H 0 0 0 0 0 0 1.3965 11.5113 2.2955 H 0 0 0 0 0 0 1.6296 11.2754 0.5767 H 0 0 0 0 0 0 -3.2090 9.2238 0.4041 H 0 0 0 0 0 0 -4.1681 11.4683 0.4310 H 0 0 0 0 0 0 -2.7459 13.4465 0.9349 H 0 0 0 0 0 0 -0.3321 13.1433 1.4002 H 0 0 0 0 0 0 -0.9655 -0.5913 1.4200 H 0 0 0 0 0 0 -0.8037 -3.0179 0.9913 H 0 0 0 0 0 0 1.0974 -2.2114 -2.8067 H 0 0 0 0 0 0 0.9240 0.2188 -2.3697 H 0 0 0 0 0 0 0.7853 -4.4540 -1.9520 H 0 0 0 0 0 0 0.0354 -4.7746 -0.4481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 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 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC01222988 > 36.8663 > 0.000135 > 1 > ZINC01222988-502 $$$$ ZINC01237511 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7577 6.3125 8.6612 C 0 0 0 0 0 0 -5.8252 6.0000 7.6306 C 0 0 0 0 0 0 -5.7091 5.2757 6.5138 C 0 0 0 0 0 0 -7.0147 5.2743 5.8505 C 0 0 0 0 0 0 -7.3243 4.7685 4.7718 O 0 0 0 0 0 0 -7.8302 5.9939 6.6576 N 0 0 0 0 0 0 -7.1076 6.4632 7.7585 N 0 0 0 0 0 0 -7.4273 7.8444 8.1130 C 0 0 0 0 0 0 -9.2519 6.0864 6.5748 C 0 0 0 0 0 0 -10.0374 5.9648 7.7443 C 0 0 0 0 0 0 -11.4400 6.0766 7.6773 C 0 0 0 0 0 0 -12.0697 6.3140 6.4408 C 0 0 0 0 0 0 -11.2957 6.4386 5.2714 C 0 0 0 0 0 0 -9.8931 6.3272 5.3378 C 0 0 0 0 0 0 -4.5379 4.6719 6.0634 N 0 0 0 0 0 0 -4.4368 3.6541 5.1156 C 0 0 0 0 0 0 -3.3117 3.0564 4.6375 C 0 0 0 0 0 0 -1.9182 3.3759 5.0259 C 0 0 0 0 0 0 -0.8860 2.8243 4.5623 N 0 0 0 0 0 0 -1.0251 1.8289 3.5927 C 0 0 0 0 0 0 -0.0037 1.2956 3.1635 O 0 0 0 0 0 0 -2.2767 1.4613 3.1391 N 0 0 0 0 0 0 -3.4464 1.9923 3.6326 C 0 0 0 0 0 0 -4.5548 1.5935 3.2582 O 0 0 0 0 0 0 -2.3774 0.4101 2.0715 C 0 0 0 0 0 0 -2.0658 -0.9999 2.6426 C 0 0 0 0 0 0 -1.7990 -2.1183 1.6203 C 0 0 0 0 0 0 -2.7112 -2.1225 0.3835 C 0 0 0 0 0 0 -2.1688 -1.2412 -0.7537 C 0 0 0 0 0 0 -2.2944 0.2703 -0.5136 C 0 0 0 0 0 0 -1.6164 0.7876 0.7694 C 0 0 0 0 0 0 -1.7847 4.3580 5.9841 O 0 0 0 0 0 0 -4.2671 5.3932 8.9820 H 0 0 0 0 0 0 -4.0042 6.9765 8.2375 H 0 0 0 0 0 0 -5.1812 6.7881 9.5459 H 0 0 0 0 0 0 -8.1809 7.8675 8.9002 H 0 0 0 0 0 0 -6.5485 8.3754 8.4786 H 0 0 0 0 0 0 -7.8115 8.4021 7.2573 H 0 0 0 0 0 0 -9.5655 5.7730 8.6969 H 0 0 0 0 0 0 -12.0330 5.9754 8.5747 H 0 0 0 0 0 0 -13.1459 6.3962 6.3879 H 0 0 0 0 0 0 -11.7763 6.6166 4.3203 H 0 0 0 0 0 0 -9.3118 6.4245 4.4318 H 0 0 0 0 0 0 -3.6785 4.9457 6.5242 H 0 0 0 0 0 0 -5.3982 3.3210 4.7509 H 0 0 0 0 0 0 -3.4081 0.3273 1.7295 H 0 0 0 0 0 0 -2.9069 -1.2982 3.2705 H 0 0 0 0 0 0 -1.2071 -0.9722 3.3132 H 0 0 0 0 0 0 -1.9024 -3.0729 2.1377 H 0 0 0 0 0 0 -0.7558 -2.0787 1.3039 H 0 0 0 0 0 0 -2.7654 -3.1457 0.0094 H 0 0 0 0 0 0 -3.7341 -1.8489 0.6455 H 0 0 0 0 0 0 -1.1268 -1.4956 -0.9525 H 0 0 0 0 0 0 -2.7083 -1.4850 -1.6698 H 0 0 0 0 0 0 -1.8499 0.7832 -1.3674 H 0 0 0 0 0 0 -3.3465 0.5586 -0.5211 H 0 0 0 0 0 0 -0.5791 0.4517 0.8064 H 0 0 0 0 0 0 -1.5739 1.8744 0.6861 H 0 0 0 0 0 0 -0.8478 4.4349 6.0984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 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 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 23 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 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 31 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC01237511 > 73.5607 > 6.52157e-05 > 1 > ZINC01237511-503 $$$$ ZINC01238074 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.1296 -0.5103 -1.7250 C 0 0 0 0 0 0 -0.3855 0.9171 -1.3633 C 0 0 0 0 0 0 0.4910 1.8331 -0.8142 C 0 0 0 0 0 0 -0.0911 3.0981 -0.6471 N 0 0 0 0 0 0 -1.3642 3.1394 -1.0319 C 0 0 0 0 0 0 -1.9628 1.6094 -1.6545 S 0 0 0 0 0 0 -2.0664 4.3536 -0.9036 N 0 0 0 0 0 0 -3.3353 4.6246 -1.2384 C 0 0 0 0 0 0 -4.1143 3.8152 -1.7376 O 0 0 0 0 0 0 -3.8092 6.0541 -0.9669 C 0 0 0 0 0 0 -2.7447 6.8151 -0.3964 O 0 0 0 0 0 0 -2.9863 8.1329 -0.0775 C 0 0 0 0 0 0 -4.2241 8.7918 -0.2869 C 0 0 0 0 0 0 -4.3798 10.1455 0.0711 C 0 0 0 0 0 0 -3.3060 10.8554 0.6402 C 0 0 0 0 0 0 -2.0742 10.2089 0.8512 C 0 0 0 0 0 0 -1.9192 8.8558 0.4931 C 0 0 0 0 0 0 1.8903 1.6464 -0.4128 C 0 0 0 0 0 0 2.3023 0.4608 0.2451 C 0 0 0 0 0 0 3.6479 0.2675 0.6282 C 0 0 0 0 0 0 4.5879 1.2826 0.3428 C 0 0 0 0 0 0 4.1782 2.4482 -0.2930 C 0 0 0 0 0 0 2.8432 2.6565 -0.6804 C 0 0 0 0 0 0 5.3230 3.3949 -0.4792 C 0 0 0 0 0 0 6.4940 2.6846 0.2479 C 0 0 2 0 0 0 7.3217 2.5945 -0.4559 H 0 0 0 0 0 0 5.9826 1.3424 0.6174 N 0 0 0 0 0 0 6.7563 0.2901 1.0023 C 0 0 0 0 0 0 6.3107 -0.8230 1.2773 O 0 0 0 0 0 0 8.2708 0.4694 1.1287 C 0 0 0 0 0 0 6.9432 3.5032 1.4761 C 0 0 0 0 0 0 -0.2853 -1.1619 -0.8652 H 0 0 0 0 0 0 -0.7999 -0.8391 -2.5195 H 0 0 0 0 0 0 0.8926 -0.6491 -2.0783 H 0 0 0 0 0 0 -1.5551 5.1271 -0.5063 H 0 0 0 0 0 0 -4.1366 6.4953 -1.9096 H 0 0 0 0 0 0 -4.6617 6.0131 -0.2872 H 0 0 0 0 0 0 -5.0720 8.2839 -0.7203 H 0 0 0 0 0 0 -5.3264 10.6403 -0.0916 H 0 0 0 0 0 0 -3.4271 11.8937 0.9144 H 0 0 0 0 0 0 -1.2472 10.7496 1.2881 H 0 0 0 0 0 0 -0.9706 8.3663 0.6587 H 0 0 0 0 0 0 1.5785 -0.3072 0.4715 H 0 0 0 0 0 0 3.9251 -0.6446 1.1351 H 0 0 0 0 0 0 2.5471 3.5706 -1.1742 H 0 0 0 0 0 0 5.5262 3.5159 -1.5439 H 0 0 0 0 0 0 5.0841 4.3730 -0.0595 H 0 0 0 0 0 0 8.5204 0.9529 2.0716 H 0 0 0 0 0 0 8.7556 -0.5072 1.1281 H 0 0 0 0 0 0 8.6955 1.0374 0.3034 H 0 0 0 0 0 0 7.8058 3.0697 1.9777 H 0 0 0 0 0 0 7.2239 4.5161 1.1857 H 0 0 0 0 0 0 6.1394 3.5826 2.2095 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 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 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 31 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01238074 > 25_R_27_24_31_26 > 24.6251 > 8.00463e-05 > 1 > 25_R_27_24_31_26 > 25_R_27_24_31_26 > ZINC01238074-504 $$$$ ZINC01238235 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.9904 15.0454 -1.2239 C 0 0 0 0 0 0 7.2729 14.8704 0.1320 C 0 0 0 0 0 0 5.9960 15.7357 0.1026 C 0 0 0 0 0 0 8.1690 15.4054 1.2708 C 0 0 0 0 0 0 6.8341 13.3910 0.3712 C 0 0 0 0 0 0 7.8999 12.2734 0.3616 C 0 0 0 0 0 0 9.0917 12.5788 0.4265 O 0 0 0 0 0 0 7.5347 10.9681 0.2690 N 0 0 0 0 0 0 8.5644 9.9369 0.0569 C 0 0 0 0 0 0 7.8121 8.6211 -0.2234 C 0 0 0 0 0 0 6.3789 9.0008 0.0023 C 0 0 0 0 0 0 6.2463 10.3570 0.2896 C 0 0 0 0 0 0 4.9661 10.8834 0.5778 C 0 0 0 0 0 0 3.8469 10.0228 0.5339 C 0 0 0 0 0 0 3.9840 8.6467 0.2218 C 0 0 0 0 0 0 5.2752 8.1322 -0.0432 C 0 0 0 0 0 0 2.8018 7.7713 0.1774 C 0 0 0 0 0 0 1.4731 8.1323 0.2076 C 0 0 0 0 0 0 0.3917 6.7670 0.1371 S 0 0 0 0 0 0 1.8023 5.7206 0.0660 C 0 0 0 0 0 0 2.9600 6.3792 0.0944 N 0 0 0 0 0 0 1.8274 4.3160 -0.0145 N 0 0 0 0 0 0 0.7965 3.4611 -0.0575 C 0 0 0 0 0 0 -0.3895 3.7887 -0.0325 O 0 0 0 0 0 0 1.2069 2.0139 -0.1419 C 0 0 0 0 0 0 0.2264 0.9902 -0.1924 C 0 0 0 0 0 0 0.5552 -0.3224 -0.2687 N 0 0 0 0 0 0 1.8759 -0.6110 -0.2944 C 0 0 0 0 0 0 2.8603 0.4008 -0.2446 C 0 0 0 0 0 0 2.5357 1.7128 -0.1685 N 0 0 0 0 0 0 7.3850 14.6687 -2.0489 H 0 0 0 0 0 0 8.2024 16.0956 -1.4277 H 0 0 0 0 0 0 8.9462 14.5217 -1.2541 H 0 0 0 0 0 0 5.4442 15.6676 1.0410 H 0 0 0 0 0 0 6.2292 16.7890 -0.0594 H 0 0 0 0 0 0 5.3205 15.4289 -0.6971 H 0 0 0 0 0 0 9.1400 14.9121 1.3042 H 0 0 0 0 0 0 8.3675 16.4711 1.1510 H 0 0 0 0 0 0 7.7006 15.2694 2.2460 H 0 0 0 0 0 0 6.1090 13.1402 -0.4026 H 0 0 0 0 0 0 6.3276 13.3365 1.3343 H 0 0 0 0 0 0 9.1757 9.8493 0.9564 H 0 0 0 0 0 0 9.2247 10.1958 -0.7726 H 0 0 0 0 0 0 8.1174 7.8221 0.4531 H 0 0 0 0 0 0 7.9523 8.2872 -1.2520 H 0 0 0 0 0 0 4.7941 11.9108 0.8467 H 0 0 0 0 0 0 2.8739 10.4322 0.7572 H 0 0 0 0 0 0 5.4182 7.0867 -0.2748 H 0 0 0 0 0 0 1.0573 9.1253 0.2625 H 0 0 0 0 0 0 2.7339 3.8734 -0.0445 H 0 0 0 0 0 0 -0.8295 1.2200 -0.1718 H 0 0 0 0 0 0 2.1507 -1.6538 -0.3550 H 0 0 0 0 0 0 3.9118 0.1541 -0.2661 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 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 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 48 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC01238235 > 53.9247 > 0.000106989 > 1 > ZINC01238235-505 $$$$ ZINC01242445 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.2586 -3.1364 10.6370 C 0 0 0 0 0 0 -1.7475 -3.2205 10.5803 C 0 0 0 0 0 0 -1.1221 -4.2588 9.8605 C 0 0 0 0 0 0 0.2829 -4.3360 9.8072 C 0 0 0 0 0 0 1.0746 -3.3684 10.4626 C 0 0 0 0 0 0 0.4457 -2.3391 11.1952 C 0 0 0 0 0 0 -0.9593 -2.2617 11.2488 C 0 0 0 0 0 0 2.4655 -3.4435 10.4101 N 0 0 0 0 0 0 3.0429 -2.8450 9.4222 C 0 0 0 0 0 0 4.4324 -2.9290 9.4035 N 0 0 0 0 0 0 5.2749 -2.7429 8.3774 C 0 0 0 0 0 0 6.4802 -2.9086 8.5300 O 0 0 0 0 0 0 4.7438 -2.3381 7.0089 C 0 0 0 0 0 0 3.7031 -1.2262 7.1576 C 0 0 2 0 0 0 4.1308 -0.4229 7.7601 H 0 0 0 0 0 0 2.2690 -1.8666 8.0688 S 0 0 0 0 0 0 3.3578 -0.5941 5.8012 C 0 0 0 0 0 0 4.2703 -0.2626 5.0483 O 0 0 0 0 0 0 2.0537 -0.4311 5.5228 N 0 0 0 0 0 0 1.4001 0.0962 4.3794 C 0 0 0 0 0 0 2.0625 0.6652 3.2672 C 0 0 0 0 0 0 1.3222 1.1641 2.1800 C 0 0 0 0 0 0 -0.0914 1.1038 2.1879 C 0 0 0 0 0 0 -0.7427 0.5379 3.3011 C 0 0 0 0 0 0 -0.0097 0.0317 4.4025 C 0 0 0 0 0 0 -0.5892 -0.5335 5.5227 O 0 0 0 0 0 0 -2.0055 -0.6271 5.5723 C 0 0 0 0 0 0 -0.8930 1.5676 1.1678 O 0 0 0 0 0 0 -0.2654 2.1405 0.0297 C 0 0 0 0 0 0 -3.5885 -2.6916 11.5763 H 0 0 0 0 0 0 -3.6323 -2.5243 9.8161 H 0 0 0 0 0 0 -3.7071 -4.1273 10.5598 H 0 0 0 0 0 0 -1.7153 -5.0029 9.3492 H 0 0 0 0 0 0 0.7518 -5.1397 9.2582 H 0 0 0 0 0 0 1.0402 -1.6027 11.7163 H 0 0 0 0 0 0 -1.4271 -1.4649 11.8085 H 0 0 0 0 0 0 4.8719 -3.2667 10.2452 H 0 0 0 0 0 0 4.3212 -3.2102 6.5092 H 0 0 0 0 0 0 5.5872 -2.0060 6.4006 H 0 0 0 0 0 0 1.4119 -0.7638 6.2302 H 0 0 0 0 0 0 3.1380 0.7344 3.2201 H 0 0 0 0 0 0 1.8676 1.5893 1.3516 H 0 0 0 0 0 0 -1.8206 0.5060 3.2814 H 0 0 0 0 0 0 -2.3936 -1.2407 4.7581 H 0 0 0 0 0 0 -2.3017 -1.0983 6.5096 H 0 0 0 0 0 0 -2.4718 0.3584 5.5372 H 0 0 0 0 0 0 0.3796 1.4200 -0.4751 H 0 0 0 0 0 0 0.3175 3.0228 0.2976 H 0 0 0 0 0 0 -1.0286 2.4542 -0.6823 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 9 16 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 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 28 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC01242445 > 14_S_16_17_13_15 > -34.8048 > 6.99663e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC01242445-506 $$$$ ZINC01246386 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.3684 1.5331 -7.0998 C 0 0 0 0 0 0 1.1644 1.6646 -6.2675 N 0 0 0 0 0 0 -0.0692 1.6602 -6.8441 C 0 0 0 0 0 0 -0.2302 1.5432 -8.0604 O 0 0 0 0 0 0 -1.2460 1.8070 -5.9070 C 0 0 0 0 0 0 -2.6359 1.8511 -6.2751 C 0 0 0 0 0 0 -3.4601 2.0153 -5.1864 C 0 0 0 0 0 0 -2.5747 2.1116 -3.6913 S 0 0 0 0 0 0 -1.0700 1.9245 -4.5467 C 0 0 0 0 0 0 0.2488 1.8860 -4.0575 N 0 0 0 0 0 0 1.3219 1.7613 -4.8492 C 0 0 0 0 0 0 2.4905 1.7319 -4.2077 N 0 0 0 0 0 0 2.1510 1.8533 -2.8744 N 0 0 0 0 0 0 0.8140 1.9419 -2.8311 C 0 0 0 0 0 0 -0.1117 2.1051 -1.3373 S 0 0 0 0 0 0 1.2656 2.2231 -0.1406 C 0 0 0 0 0 0 0.8367 2.4065 1.3157 C 0 0 0 0 0 0 1.6975 2.6320 2.1620 O 0 0 0 0 0 0 -0.4806 2.3118 1.5698 N 0 0 0 0 0 0 -1.1923 2.4322 2.7944 C 0 0 0 0 0 0 -2.5956 2.5625 2.7104 C 0 0 0 0 0 0 -3.3765 2.6740 3.8771 C 0 0 0 0 0 0 -2.7607 2.6503 5.1421 C 0 0 0 0 0 0 -1.3635 2.5117 5.2375 C 0 0 0 0 0 0 -0.5810 2.4001 4.0717 C 0 0 0 0 0 0 -4.9494 2.1163 -5.2293 C 0 0 0 0 0 0 -5.4541 2.4319 -6.6468 C 0 0 0 0 0 0 -4.7304 1.5734 -7.7008 C 0 0 0 0 0 0 -3.1990 1.7668 -7.6741 C 0 0 0 0 0 0 2.6860 0.4907 -7.1294 H 0 0 0 0 0 0 2.2181 1.8690 -8.1270 H 0 0 0 0 0 0 3.1930 2.1250 -6.7013 H 0 0 0 0 0 0 1.8763 1.3217 -0.2022 H 0 0 0 0 0 0 1.9067 3.0624 -0.4134 H 0 0 0 0 0 0 -1.0396 2.1738 0.7406 H 0 0 0 0 0 0 -3.0873 2.5831 1.7487 H 0 0 0 0 0 0 -4.4491 2.7780 3.8015 H 0 0 0 0 0 0 -3.3582 2.7359 6.0385 H 0 0 0 0 0 0 -0.8869 2.4887 6.2067 H 0 0 0 0 0 0 0.4861 2.2848 4.1866 H 0 0 0 0 0 0 -5.3761 1.1703 -4.8939 H 0 0 0 0 0 0 -5.2985 2.8772 -4.5303 H 0 0 0 0 0 0 -6.5339 2.2902 -6.7037 H 0 0 0 0 0 0 -5.2686 3.4840 -6.8677 H 0 0 0 0 0 0 -4.9544 0.5253 -7.4978 H 0 0 0 0 0 0 -5.1159 1.7783 -8.7001 H 0 0 0 0 0 0 -2.7355 0.9519 -8.2312 H 0 0 0 0 0 0 -2.9472 2.6800 -8.2147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 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 27 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC01246386 > 3.00178 > 9.47757e-05 > 1 > ZINC01246386-507 $$$$ ZINC01250270 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1666 -3.4060 -10.1016 C 0 0 0 0 0 0 0.9838 -4.1682 -9.4977 C 0 0 0 0 0 0 0.6985 -3.6424 -8.2134 O 0 0 0 0 0 0 -0.3128 -4.1646 -7.4933 C 0 0 0 0 0 0 -1.0200 -5.0934 -7.8882 O 0 0 0 0 0 0 -0.4880 -3.5031 -6.1672 C 0 0 0 0 0 0 -1.5142 -3.9448 -5.3030 C 0 0 0 0 0 0 -1.7057 -3.3396 -4.0457 C 0 0 0 0 0 0 -0.8804 -2.2748 -3.6280 C 0 0 0 0 0 0 0.1565 -1.8365 -4.4856 C 0 0 0 0 0 0 0.3469 -2.4426 -5.7428 C 0 0 0 0 0 0 -1.1251 -1.7291 -2.3381 N 0 0 0 0 0 0 -0.7122 -0.5627 -1.8123 C 0 0 0 0 0 0 -0.0614 0.2859 -2.4188 O 0 0 0 0 0 0 -1.1399 -0.2928 -0.3614 C 0 0 0 0 0 0 -0.1248 0.3610 0.4862 N 0 0 0 0 0 0 1.0961 -0.3175 0.6127 C 0 0 0 0 0 0 2.2772 0.2867 0.3720 C 0 0 0 0 0 0 2.3207 1.7155 0.0292 C 0 0 0 0 0 0 3.3589 2.2622 -0.3484 O 0 0 0 0 0 0 1.0452 2.4490 0.2545 C 0 0 0 0 0 0 -0.1394 1.7257 0.5738 C 0 0 0 0 0 0 -1.2941 2.4613 0.9766 C 0 0 0 0 0 0 -1.2818 3.8717 0.9335 C 0 0 0 0 0 0 -0.1294 4.5701 0.5366 C 0 0 0 0 0 0 1.0394 3.8598 0.2181 C 0 0 0 0 0 0 -2.5447 1.7979 1.5350 C 0 0 0 0 0 0 1.0274 -1.7837 1.0092 C 0 0 0 0 0 0 1.9393 -2.3442 -10.1999 H 0 0 0 0 0 0 3.0553 -3.5035 -9.4777 H 0 0 0 0 0 0 2.4096 -3.7893 -11.0926 H 0 0 0 0 0 0 1.2206 -5.2303 -9.4191 H 0 0 0 0 0 0 0.1070 -4.0733 -10.1401 H 0 0 0 0 0 0 -2.1629 -4.7554 -5.6049 H 0 0 0 0 0 0 -2.5005 -3.7014 -3.4099 H 0 0 0 0 0 0 0.8268 -1.0394 -4.2001 H 0 0 0 0 0 0 1.1459 -2.0800 -6.3735 H 0 0 0 0 0 0 -1.7112 -2.2847 -1.7380 H 0 0 0 0 0 0 -1.4797 -1.2124 0.1136 H 0 0 0 0 0 0 -2.0310 0.3194 -0.4664 H 0 0 0 0 0 0 3.2127 -0.2477 0.4333 H 0 0 0 0 0 0 -2.1599 4.4301 1.2241 H 0 0 0 0 0 0 -0.1299 5.6505 0.5110 H 0 0 0 0 0 0 1.9403 4.3990 -0.0400 H 0 0 0 0 0 0 -2.3365 0.8015 1.9247 H 0 0 0 0 0 0 -2.9456 2.3850 2.3615 H 0 0 0 0 0 0 -3.3181 1.7284 0.7703 H 0 0 0 0 0 0 1.1258 -2.4207 0.1296 H 0 0 0 0 0 0 1.8399 -2.0269 1.6948 H 0 0 0 0 0 0 0.0954 -2.0272 1.5191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 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 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 22 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 41 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 27 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01250270 > 17.0239 > 7.62549e-05 > 1 > ZINC01250270-508 $$$$ ZINC01264128 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4474 4.9358 1.0006 C 0 0 0 0 0 0 4.6272 3.9642 0.1674 C 0 0 0 0 0 0 5.1152 2.6524 -0.0152 C 0 0 0 0 0 0 4.4101 1.7311 -0.8118 C 0 0 0 0 0 0 3.2104 2.1186 -1.4349 C 0 0 0 0 0 0 2.7150 3.4235 -1.2546 C 0 0 0 0 0 0 3.4091 4.3529 -0.4490 C 0 0 0 0 0 0 2.8995 5.5919 -0.2804 N 0 0 0 0 0 0 2.3492 6.0026 1.0124 C 0 0 0 0 0 0 2.4666 7.5236 1.2257 C 0 0 0 0 0 0 1.8797 8.2531 0.1013 N 0 0 0 0 0 0 2.5698 7.9031 -1.1389 C 0 0 0 0 0 0 2.4605 6.3931 -1.4252 C 0 0 0 0 0 0 0.5271 8.5987 0.0721 C 0 0 0 0 0 0 -0.2501 8.4822 -0.9429 N 0 0 0 0 0 0 -1.5218 8.9250 -0.6206 C 0 0 0 0 0 0 -2.4506 8.8999 -1.4271 O 0 0 0 0 0 0 -1.6643 9.4230 0.7526 C 0 0 0 0 0 0 -2.8413 9.8647 1.2487 C 0 0 0 0 0 0 -3.1161 10.4258 2.5834 C 0 0 0 0 0 0 -2.1800 11.2198 3.2830 C 0 0 0 0 0 0 -2.4812 11.7143 4.5653 C 0 0 0 0 0 0 -3.7201 11.4147 5.1562 C 0 0 0 0 0 0 -4.6712 10.6266 4.4820 C 0 0 0 0 0 0 -4.3578 10.1350 3.1904 C 0 0 0 0 0 0 -5.8572 10.3887 5.1465 O 0 0 0 0 0 0 -6.8389 9.5970 4.4934 C 0 0 0 0 0 0 -4.0251 11.8847 6.3958 O 0 0 0 0 0 0 -0.1229 9.2743 1.5865 S 0 0 0 0 0 0 5.3917 5.9454 0.5929 H 0 0 0 0 0 0 5.0853 4.9548 2.0277 H 0 0 0 0 0 0 6.4981 4.6468 1.0157 H 0 0 0 0 0 0 6.0409 2.3484 0.4509 H 0 0 0 0 0 0 4.7922 0.7296 -0.9480 H 0 0 0 0 0 0 2.6665 1.4157 -2.0484 H 0 0 0 0 0 0 1.7860 3.7033 -1.7286 H 0 0 0 0 0 0 1.2997 5.7061 1.0464 H 0 0 0 0 0 0 2.8399 5.4716 1.8281 H 0 0 0 0 0 0 3.5188 7.7989 1.3051 H 0 0 0 0 0 0 2.0174 7.7983 2.1791 H 0 0 0 0 0 0 3.6193 8.1850 -1.0491 H 0 0 0 0 0 0 2.1741 8.4759 -1.9793 H 0 0 0 0 0 0 3.0553 6.1424 -2.3049 H 0 0 0 0 0 0 1.4263 6.1373 -1.6614 H 0 0 0 0 0 0 -3.6947 9.8653 0.5842 H 0 0 0 0 0 0 -1.2314 11.4777 2.8380 H 0 0 0 0 0 0 -1.7653 12.3257 5.0945 H 0 0 0 0 0 0 -5.0591 9.5221 2.6459 H 0 0 0 0 0 0 -7.1674 10.0582 3.5610 H 0 0 0 0 0 0 -6.4687 8.5914 4.2891 H 0 0 0 0 0 0 -7.7122 9.5013 5.1385 H 0 0 0 0 0 0 -4.8951 11.5835 6.6210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 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 29 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 29 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01264128 > 19.4267 > 0.000104134 > 1 > ZINC01264128-509 $$$$ ZINC01264371 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 7.2632 -9.7047 -0.2693 C 0 0 0 0 0 0 8.0737 -8.4683 -0.6678 C 0 0 0 0 0 0 7.5035 -7.3222 -0.0605 O 0 0 0 0 0 0 8.0610 -6.1141 -0.2725 C 0 0 0 0 0 0 9.0524 -5.9393 -0.9834 O 0 0 0 0 0 0 7.3510 -5.0108 0.4377 C 0 0 0 0 0 0 7.8372 -3.6885 0.3226 C 0 0 0 0 0 0 7.1916 -2.6254 0.9834 C 0 0 0 0 0 0 6.0409 -2.8674 1.7622 C 0 0 0 0 0 0 5.5583 -4.1845 1.8938 C 0 0 0 0 0 0 6.2045 -5.2482 1.2341 C 0 0 0 0 0 0 5.3916 -1.8202 2.4147 N 0 0 0 0 0 0 4.5565 -1.1213 1.7188 C 0 0 0 0 0 0 4.1990 -1.2727 0.3881 N 0 0 0 0 0 0 4.5833 -1.9914 -0.2112 H 0 0 0 0 0 0 3.2981 -0.3788 -0.0274 N 0 0 0 0 0 0 3.0713 0.3477 1.0155 C 0 0 0 0 0 0 3.7999 -0.0466 2.1165 N 0 0 0 0 0 0 3.6661 0.6224 3.3276 C 0 0 0 0 0 0 2.8104 1.6860 3.4666 C 0 0 0 0 0 0 2.8368 2.2125 4.7907 C 0 0 0 0 0 0 3.6868 1.5534 5.6052 C 0 0 0 0 0 0 4.5225 0.2466 4.8173 S 0 0 0 0 0 0 3.7495 2.0682 6.9854 C 0 0 0 0 0 0 2.8348 3.3208 6.9112 C 0 0 0 0 0 0 2.1547 3.3227 5.5098 C 0 0 0 0 0 0 2.0022 2.1421 2.2907 C 0 0 0 0 0 0 1.2274 3.0954 2.3953 O 0 0 0 0 0 0 2.1819 1.4488 1.1239 N 0 0 0 0 0 0 1.4230 1.8282 -0.0815 C 0 0 0 0 0 0 0.1259 1.0467 -0.1926 C 0 0 0 0 0 0 -1.0948 1.6027 -0.1894 C 0 0 0 0 0 0 7.2662 -9.8429 0.8122 H 0 0 0 0 0 0 6.2266 -9.6154 -0.5946 H 0 0 0 0 0 0 7.6801 -10.6040 -0.7227 H 0 0 0 0 0 0 8.0740 -8.3514 -1.7526 H 0 0 0 0 0 0 9.1112 -8.5790 -0.3487 H 0 0 0 0 0 0 8.7175 -3.4840 -0.2707 H 0 0 0 0 0 0 7.5835 -1.6224 0.8929 H 0 0 0 0 0 0 4.6884 -4.3814 2.5040 H 0 0 0 0 0 0 5.8100 -6.2468 1.3535 H 0 0 0 0 0 0 4.7706 2.3205 7.2737 H 0 0 0 0 0 0 3.3615 1.3292 7.6873 H 0 0 0 0 0 0 3.4500 4.2162 7.0085 H 0 0 0 0 0 0 2.1055 3.3459 7.7215 H 0 0 0 0 0 0 2.2841 4.2773 4.9983 H 0 0 0 0 0 0 1.0843 3.1303 5.5911 H 0 0 0 0 0 0 2.0082 1.6628 -0.9876 H 0 0 0 0 0 0 1.2075 2.8985 -0.0869 H 0 0 0 0 0 0 0.2185 -0.0268 -0.2846 H 0 0 0 0 0 0 -1.9842 0.9957 -0.2758 H 0 0 0 0 0 0 -1.2245 2.6718 -0.0974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 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 2 0 0 0 17 29 1 0 0 0 17 18 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 20 27 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 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 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC01264371 > 48.8805 > 6.48209e-05 > 1 > ZINC01264371-510 $$$$ ZINC01265655 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0001 2.8867 0.8545 C 0 0 0 0 0 0 1.1049 3.1831 -0.1528 C 0 0 0 0 0 0 0.9368 4.1040 -1.1160 C 0 0 0 0 0 0 1.9724 4.3210 -2.0941 C 0 0 0 0 0 0 3.1173 3.6006 -2.0505 C 0 0 0 0 0 0 3.3544 2.6470 -0.9493 C 0 0 0 0 0 0 4.4323 2.0625 -0.8140 O 0 0 0 0 0 0 2.3228 2.4504 -0.0670 N 0 0 0 0 0 0 2.4743 1.3900 0.9533 C 0 0 0 0 0 0 2.2381 0.0166 0.4005 C 0 0 0 0 0 0 2.8809 -0.7636 -0.5224 C 0 0 0 0 0 0 2.1378 -1.9723 -0.6172 C 0 0 0 0 0 0 1.0944 -1.8415 0.2540 C 0 0 0 0 0 0 1.1410 -0.6344 0.8802 O 0 0 0 0 0 0 4.2050 3.7669 -3.1131 C 0 0 2 0 0 0 5.0931 4.0886 -2.5682 H 0 0 0 0 0 0 3.8658 4.8994 -4.0654 C 0 0 0 0 0 0 2.6928 5.5662 -4.0002 C 0 0 0 0 0 0 1.7314 5.2595 -3.0701 O 0 0 0 0 0 0 2.3029 6.6054 -4.8234 N 0 0 0 0 0 0 4.8688 5.2476 -5.0224 C 0 0 0 0 0 0 5.6499 5.5821 -5.8111 N 0 0 0 0 0 0 4.5248 2.4764 -3.8721 C 0 0 0 0 0 0 3.4706 1.6663 -4.3445 C 0 0 0 0 0 0 3.7390 0.4630 -5.0191 C 0 0 0 0 0 0 5.0734 0.0417 -5.2280 C 0 0 0 0 0 0 6.1304 0.8585 -4.7667 C 0 0 0 0 0 0 5.8643 2.0923 -4.1147 C 0 0 0 0 0 0 6.8671 2.9306 -3.6819 O 0 0 0 0 0 0 7.8857 3.2312 -4.6279 C 0 0 0 0 0 0 7.4170 0.4216 -4.9475 O 0 0 0 0 0 0 7.9361 -0.2371 -3.8046 C 0 0 0 0 0 0 5.4152 -1.1402 -5.8533 O 0 0 0 0 0 0 4.3741 -1.9700 -6.3444 C 0 0 0 0 0 0 0.2790 3.2296 1.8515 H 0 0 0 0 0 0 -0.9233 3.3986 0.5813 H 0 0 0 0 0 0 -0.2309 1.8211 0.8926 H 0 0 0 0 0 0 0.0135 4.6615 -1.1898 H 0 0 0 0 0 0 1.8542 1.5500 1.8321 H 0 0 0 0 0 0 3.4829 1.4250 1.3686 H 0 0 0 0 0 0 3.7788 -0.4958 -1.0629 H 0 0 0 0 0 0 2.3423 -2.8291 -1.2427 H 0 0 0 0 0 0 0.2687 -2.4779 0.5385 H 0 0 0 0 0 0 2.8772 6.9615 -5.5774 H 0 0 0 0 0 0 1.4006 7.0480 -4.7156 H 0 0 0 0 0 0 2.4435 1.9613 -4.1859 H 0 0 0 0 0 0 2.9004 -0.1265 -5.3552 H 0 0 0 0 0 0 8.7269 2.5455 -4.5299 H 0 0 0 0 0 0 7.5225 3.2010 -5.6568 H 0 0 0 0 0 0 8.2609 4.2374 -4.4428 H 0 0 0 0 0 0 8.9554 -0.5669 -4.0041 H 0 0 0 0 0 0 7.9608 0.4262 -2.9387 H 0 0 0 0 0 0 7.3409 -1.1163 -3.5535 H 0 0 0 0 0 0 3.7265 -2.3162 -5.5378 H 0 0 0 0 0 0 3.7746 -1.4549 -7.0962 H 0 0 0 0 0 0 4.8099 -2.8499 -6.8173 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 44 1 0 0 0 20 45 1 0 0 0 21 22 3 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 33 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 34 1 0 0 0 34 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC01265655 > 15_S_5_17_23_16 > 60.8156 > 9.75893e-05 > 1 > 15_S_5_17_23_16 > 15_S_5_17_23_16 > ZINC01265655-511 $$$$ ZINC01269505 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4421 3.7599 4.8514 C 0 0 0 0 0 0 3.5262 3.9498 3.7894 C 0 0 0 0 0 0 3.2588 3.0537 2.7226 O 0 0 0 0 0 0 4.1277 3.0298 1.6499 C 0 0 0 0 0 0 5.2574 3.8766 1.5237 C 0 0 0 0 0 0 6.0940 3.7894 0.3937 C 0 0 0 0 0 0 5.8154 2.8584 -0.6239 C 0 0 0 0 0 0 4.6976 2.0120 -0.5120 C 0 0 0 0 0 0 3.8573 2.0974 0.6204 C 0 0 0 0 0 0 2.7238 1.2407 0.7381 N 0 0 0 0 0 0 1.5291 1.7095 0.2707 C 0 0 0 0 0 0 1.4573 2.7700 -0.3642 O 0 0 0 0 0 0 0.3556 0.8685 0.5372 C 0 0 0 0 0 0 -0.8494 1.2873 0.0620 C 0 0 0 0 0 0 -2.1591 0.6197 0.0753 C 0 0 0 0 0 0 -2.3719 -0.5834 -0.6290 C 0 0 0 0 0 0 -3.6434 -1.1883 -0.6385 C 0 0 0 0 0 0 -4.7295 -0.5960 0.0439 C 0 0 0 0 0 0 -4.5147 0.6215 0.7289 C 0 0 0 0 0 0 -3.2436 1.2275 0.7367 C 0 0 0 0 0 0 -5.9493 -1.1828 0.0307 N 0 0 0 0 0 0 -6.9304 -1.0818 1.1124 C 0 0 0 0 0 0 -8.2268 -0.4131 0.6181 C 0 0 0 0 0 0 -8.7499 -1.1467 -0.4856 O 0 0 0 0 0 0 -7.8324 -1.1835 -1.5755 C 0 0 0 0 0 0 -6.5133 -1.8548 -1.1415 C 0 0 0 0 0 0 0.6416 -0.3690 1.3089 C 0 0 0 0 0 0 1.7831 -0.7419 1.6990 N 0 0 0 0 0 0 2.8935 0.0544 1.4049 C 0 0 0 0 0 0 4.0141 -0.3317 1.7373 O 0 0 0 0 0 0 -0.4553 -1.1295 1.6310 O 0 0 0 0 0 0 2.4408 2.7365 5.2271 H 0 0 0 0 0 0 2.6028 4.4282 5.6973 H 0 0 0 0 0 0 1.4540 3.9684 4.4409 H 0 0 0 0 0 0 4.5061 3.7450 4.2235 H 0 0 0 0 0 0 3.5154 4.9809 3.4330 H 0 0 0 0 0 0 5.5051 4.6038 2.2808 H 0 0 0 0 0 0 6.9526 4.4395 0.3081 H 0 0 0 0 0 0 6.4585 2.7924 -1.4895 H 0 0 0 0 0 0 4.4873 1.2976 -1.2941 H 0 0 0 0 0 0 -0.8789 2.2222 -0.4810 H 0 0 0 0 0 0 -1.5565 -1.0541 -1.1577 H 0 0 0 0 0 0 -3.7691 -2.1232 -1.1629 H 0 0 0 0 0 0 -5.3257 1.1193 1.2376 H 0 0 0 0 0 0 -3.1049 2.1637 1.2574 H 0 0 0 0 0 0 -7.1572 -2.0885 1.4661 H 0 0 0 0 0 0 -6.5312 -0.5488 1.9749 H 0 0 0 0 0 0 -8.0446 0.6239 0.3309 H 0 0 0 0 0 0 -8.9692 -0.3973 1.4161 H 0 0 0 0 0 0 -7.6470 -0.1718 -1.9402 H 0 0 0 0 0 0 -8.2824 -1.7388 -2.3986 H 0 0 0 0 0 0 -5.8201 -1.8400 -1.9825 H 0 0 0 0 0 0 -6.6917 -2.9031 -0.8986 H 0 0 0 0 0 0 -0.1061 -1.8403 2.1465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 54 1 0 0 0 M END > ZINC01269505 > 24.5242 > 9.30434e-05 > 1 > ZINC01269505-512 $$$$ ZINC01271882 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.2270 -2.7320 0.5559 C 0 0 0 0 0 0 1.0241 -1.9836 0.4511 O 0 0 0 0 0 0 1.1252 -0.6227 0.2458 C 0 0 0 0 0 0 2.3466 0.0810 0.1048 C 0 0 0 0 0 0 2.3315 1.4797 -0.1010 C 0 0 0 0 0 0 1.1119 2.1888 -0.1695 C 0 0 0 0 0 0 -0.1000 1.4865 -0.0307 C 0 0 0 0 0 0 -0.0859 0.0945 0.1743 C 0 0 0 0 0 0 -1.2533 -0.5898 0.3089 O 0 0 0 0 0 0 3.6160 2.1994 -0.2507 C 0 0 0 0 0 0 4.7624 1.6262 -0.2927 N 0 0 0 0 0 0 5.7578 2.5455 -0.4549 N 0 0 1 0 0 0 5.1835 3.8901 -0.4330 C 0 0 1 0 0 0 5.4344 4.3778 -1.3754 H 0 0 0 0 0 0 3.6754 3.6837 -0.3349 C 0 0 0 0 0 0 5.7475 4.7274 0.7039 C 0 0 0 0 0 0 5.3388 6.0677 0.8697 C 0 0 0 0 0 0 5.8425 6.8333 1.9386 C 0 0 0 0 0 0 6.7543 6.2602 2.8453 C 0 0 0 0 0 0 7.1702 4.9254 2.6774 C 0 0 0 0 0 0 6.6842 4.1564 1.6023 C 0 0 0 0 0 0 7.1284 2.8559 1.4741 O 0 0 0 0 0 0 7.0585 2.2629 0.2041 C 0 0 0 0 0 0 8.2146 2.8362 -0.6477 C 0 0 0 0 0 0 8.3343 2.0944 -1.9920 C 0 0 0 0 0 0 8.4813 0.6401 -1.8063 N 0 0 0 0 0 0 7.4797 0.0090 -0.9277 C 0 0 0 0 0 0 7.3347 0.7532 0.4143 C 0 0 0 0 0 0 9.1150 -0.2900 -3.1153 S 0 0 0 0 0 0 10.2027 0.4807 -3.7296 O 0 0 0 0 0 0 9.3361 -1.6576 -2.6303 O 0 0 0 0 0 0 7.7252 -0.3268 -4.2823 C 0 0 0 0 0 0 1.9855 -3.7807 0.7284 H 0 0 0 0 0 0 2.8129 -2.6761 -0.3627 H 0 0 0 0 0 0 2.8367 -2.3924 1.3945 H 0 0 0 0 0 0 3.2932 -0.4346 0.1548 H 0 0 0 0 0 0 1.0801 3.2563 -0.3262 H 0 0 0 0 0 0 -1.0423 2.0123 -0.0804 H 0 0 0 0 0 0 -1.0501 -1.5059 0.4443 H 0 0 0 0 0 0 3.1590 4.0540 -1.2204 H 0 0 0 0 0 0 3.2436 4.1424 0.5555 H 0 0 0 0 0 0 4.6321 6.5098 0.1827 H 0 0 0 0 0 0 5.5256 7.8584 2.0676 H 0 0 0 0 0 0 7.1374 6.8437 3.6698 H 0 0 0 0 0 0 7.8727 4.4880 3.3718 H 0 0 0 0 0 0 8.0661 3.9035 -0.8113 H 0 0 0 0 0 0 9.1429 2.7301 -0.0849 H 0 0 0 0 0 0 9.1992 2.4787 -2.5338 H 0 0 0 0 0 0 7.4633 2.2876 -2.6182 H 0 0 0 0 0 0 7.7716 -1.0229 -0.7301 H 0 0 0 0 0 0 6.5257 -0.0367 -1.4519 H 0 0 0 0 0 0 8.2619 0.6557 0.9802 H 0 0 0 0 0 0 6.5536 0.3122 1.0341 H 0 0 0 0 0 0 7.4841 0.6889 -4.5826 H 0 0 0 0 0 0 8.0359 -0.9039 -5.1506 H 0 0 0 0 0 0 6.8734 -0.8062 -3.8078 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01271882 > 13_S_12_16_15_14 > -37.9648 > 5.89226e-05 > 1 > 12_S_11_23_13 > 13_S_12_16_15_14 > 12_S_11_23_13 > 13_S_12_16_15_14 > ZINC01271882-513 $$$$ ZINC01282104 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.7087 3.2249 1.9579 C 0 0 0 0 0 0 1.9479 2.8294 0.7194 C 0 0 0 0 0 0 0.8426 3.5713 0.1816 C 0 0 0 0 0 0 0.3108 3.0376 -0.9632 C 0 0 0 0 0 0 -0.7285 3.5253 -1.7242 N 0 0 0 0 0 0 -1.1980 4.6608 -1.2902 C 0 0 0 0 0 0 -0.7353 5.3475 -0.1436 N 0 0 0 0 0 0 0.2306 4.8435 0.6675 C 0 0 0 0 0 0 0.6010 5.4068 1.6988 O 0 0 0 0 0 0 -1.2595 6.7035 0.0709 C 0 0 0 0 0 0 -0.4877 7.6969 -0.7992 C 0 0 0 0 0 0 -1.0644 8.4251 -1.6034 O 0 0 0 0 0 0 0.8375 7.6071 -0.6237 O 0 0 0 0 0 0 1.7520 8.2953 -1.4634 C 0 0 0 0 0 0 1.9501 7.5263 -2.7873 C 0 0 0 0 0 0 2.5805 6.1402 -2.5596 C 0 0 0 0 0 0 3.9105 6.2374 -1.7884 C 0 0 0 0 0 0 3.7183 7.0101 -0.4688 C 0 0 0 0 0 0 3.0851 8.3960 -0.7013 C 0 0 0 0 0 0 4.5106 4.8468 -1.5390 C 0 0 0 0 0 0 1.1589 1.5960 -1.4293 S 0 0 0 0 0 0 2.2370 1.7236 -0.0541 C 0 0 0 0 0 0 3.3075 0.7037 0.0357 C 0 0 0 0 0 0 4.4176 1.0164 0.4610 O 0 0 0 0 0 0 2.9471 -0.5476 -0.3021 N 0 0 0 0 0 0 3.7225 -1.7387 -0.3391 C 0 0 0 0 0 0 5.1387 -1.7581 -0.3368 C 0 0 0 0 0 0 5.8335 -2.9819 -0.3938 C 0 0 0 0 0 0 5.1247 -4.1959 -0.4604 C 0 0 0 0 0 0 3.7176 -4.1847 -0.4737 C 0 0 0 0 0 0 3.0213 -2.9617 -0.4168 C 0 0 0 0 0 0 3.3462 4.0880 1.7650 H 0 0 0 0 0 0 2.0350 3.4888 2.7730 H 0 0 0 0 0 0 3.3472 2.4253 2.3319 H 0 0 0 0 0 0 -2.0029 5.1777 -1.8162 H 0 0 0 0 0 0 -2.3207 6.7519 -0.1743 H 0 0 0 0 0 0 -1.1656 7.0024 1.1156 H 0 0 0 0 0 0 1.3773 9.3000 -1.6667 H 0 0 0 0 0 0 1.0009 7.4229 -3.3138 H 0 0 0 0 0 0 2.5944 8.1104 -3.4452 H 0 0 0 0 0 0 2.7419 5.6507 -3.5207 H 0 0 0 0 0 0 1.8827 5.5068 -2.0112 H 0 0 0 0 0 0 4.6179 6.7949 -2.4047 H 0 0 0 0 0 0 4.6771 7.1285 0.0371 H 0 0 0 0 0 0 3.0886 6.4316 0.2096 H 0 0 0 0 0 0 3.7778 9.0204 -1.2665 H 0 0 0 0 0 0 2.9305 8.8987 0.2541 H 0 0 0 0 0 0 3.8517 4.2304 -0.9275 H 0 0 0 0 0 0 4.6818 4.3155 -2.4756 H 0 0 0 0 0 0 5.4684 4.9157 -1.0224 H 0 0 0 0 0 0 1.9750 -0.6508 -0.5427 H 0 0 0 0 0 0 5.7160 -0.8465 -0.2988 H 0 0 0 0 0 0 6.9137 -2.9855 -0.3883 H 0 0 0 0 0 0 5.6604 -5.1334 -0.5036 H 0 0 0 0 0 0 3.1715 -5.1152 -0.5273 H 0 0 0 0 0 0 1.9413 -2.9748 -0.4276 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 22 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 21 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 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 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 14 19 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01282104 > -5.79674 > 0.000134006 > 1 > ZINC01282104-514 $$$$ ZINC01282131 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.2355 1.5840 0.1764 C 0 0 0 0 0 0 2.7959 1.2158 -0.0721 C 0 0 0 0 0 0 1.7130 2.1597 -0.0857 C 0 0 0 0 0 0 0.4850 1.6021 -0.3308 C 0 0 0 0 0 0 -0.7358 2.2356 -0.4079 N 0 0 0 0 0 0 -0.6622 3.5239 -0.2254 C 0 0 0 0 0 0 0.5235 4.2387 0.0598 N 0 0 0 0 0 0 1.7398 3.6395 0.1211 C 0 0 0 0 0 0 2.7794 4.2631 0.3438 O 0 0 0 0 0 0 0.4026 5.6916 0.2343 C 0 0 0 0 0 0 0.6652 6.4251 -1.0816 C 0 0 0 0 0 0 0.4181 5.9082 -2.1716 O 0 0 0 0 0 0 1.1544 7.6573 -0.8898 O 0 0 0 0 0 0 1.4898 8.4690 -2.0050 C 0 0 0 0 0 0 2.9071 8.2050 -2.5179 C 0 0 0 0 0 0 3.3082 9.4939 -3.2455 C 0 0 0 0 0 0 2.4034 10.6053 -2.6868 C 0 0 0 0 0 0 1.5258 9.9458 -1.6168 C 0 0 0 0 0 0 0.6174 -0.1121 -0.5739 S 0 0 0 0 0 0 2.3509 -0.0679 -0.3185 C 0 0 0 0 0 0 3.0691 -1.3580 -0.4555 C 0 0 0 0 0 0 4.2071 -1.3798 -0.9192 O 0 0 0 0 0 0 2.4122 -2.4401 0.0008 N 0 0 0 0 0 0 2.8015 -3.8077 0.0126 C 0 0 0 0 0 0 4.1362 -4.2520 -0.1532 C 0 0 0 0 0 0 4.4386 -5.6271 -0.1118 C 0 0 0 0 0 0 3.4166 -6.5709 0.1011 C 0 0 0 0 0 0 2.0895 -6.1370 0.2766 C 0 0 0 0 0 0 1.7855 -4.7625 0.2356 C 0 0 0 0 0 0 4.6706 2.0700 -0.6969 H 0 0 0 0 0 0 4.3337 2.2693 1.0181 H 0 0 0 0 0 0 4.8553 0.7193 0.4107 H 0 0 0 0 0 0 -1.5515 4.1537 -0.2844 H 0 0 0 0 0 0 -0.5869 5.9645 0.6007 H 0 0 0 0 0 0 1.1168 6.0379 0.9829 H 0 0 0 0 0 0 0.7720 8.3378 -2.8172 H 0 0 0 0 0 0 3.5797 8.0392 -1.6748 H 0 0 0 0 0 0 2.9605 7.3239 -3.1588 H 0 0 0 0 0 0 3.1453 9.3878 -4.3190 H 0 0 0 0 0 0 4.3659 9.7166 -3.0990 H 0 0 0 0 0 0 1.7796 11.0078 -3.4863 H 0 0 0 0 0 0 2.9793 11.4353 -2.2757 H 0 0 0 0 0 0 0.5306 10.3869 -1.5556 H 0 0 0 0 0 0 1.9990 10.0591 -0.6401 H 0 0 0 0 0 0 1.4798 -2.2493 0.3291 H 0 0 0 0 0 0 4.9488 -3.5584 -0.3071 H 0 0 0 0 0 0 5.4595 -5.9550 -0.2425 H 0 0 0 0 0 0 3.6516 -7.6251 0.1318 H 0 0 0 0 0 0 1.3036 -6.8594 0.4423 H 0 0 0 0 0 0 0.7604 -4.4504 0.3715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 20 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 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 14 18 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 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 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01282131 > 10.8971 > 8.92509e-05 > 1 > ZINC01282131-515 $$$$ ZINC01282132 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.4766 2.9496 -0.3914 C 0 0 0 0 0 0 3.9550 1.5432 -0.2536 C 0 0 0 0 0 0 4.7861 0.3923 -0.0335 C 0 0 0 0 0 0 4.0963 -0.7882 0.0649 C 0 0 0 0 0 0 4.6010 -2.0517 0.2809 N 0 0 0 0 0 0 5.8992 -2.0776 0.3924 C 0 0 0 0 0 0 6.7479 -0.9528 0.2814 N 0 0 0 0 0 0 6.2724 0.3044 0.0928 C 0 0 0 0 0 0 7.0080 1.2907 0.0176 O 0 0 0 0 0 0 8.1894 -1.1856 0.4354 C 0 0 0 0 0 0 8.6308 -0.9619 1.8826 C 0 0 0 0 0 0 7.8557 -1.1111 2.8281 O 0 0 0 0 0 0 9.9235 -0.6224 1.9738 O 0 0 0 0 0 0 10.4968 -0.3457 3.2425 C 0 0 0 0 0 0 10.2952 1.1088 3.6731 C 0 0 0 0 0 0 11.4248 1.3825 4.6734 C 0 0 0 0 0 0 12.5179 0.3390 4.3871 C 0 0 0 0 0 0 12.0166 -0.4924 3.2008 C 0 0 0 0 0 0 2.3898 -0.5297 -0.1274 S 0 0 0 0 0 0 2.6205 1.1966 -0.3238 C 0 0 0 0 0 0 1.3997 1.9965 -0.5831 C 0 0 0 0 0 0 1.4531 2.9739 -1.3266 O 0 0 0 0 0 0 0.3022 1.6100 0.0885 N 0 0 0 0 0 0 -1.0237 2.1176 0.0792 C 0 0 0 0 0 0 -1.4474 3.2364 -0.6780 C 0 0 0 0 0 0 -2.7863 3.6641 -0.6201 C 0 0 0 0 0 0 -3.7088 2.9806 0.1913 C 0 0 0 0 0 0 -3.2938 1.8677 0.9463 C 0 0 0 0 0 0 -1.9476 1.4267 0.8965 C 0 0 0 0 0 0 -1.4660 0.3438 1.6070 O 0 0 0 0 0 0 -2.3711 -0.3752 2.4318 C 0 0 0 0 0 0 3.6930 3.6992 -0.2860 H 0 0 0 0 0 0 5.2223 3.1755 0.3707 H 0 0 0 0 0 0 4.9434 3.1001 -1.3647 H 0 0 0 0 0 0 6.4300 -3.0112 0.5866 H 0 0 0 0 0 0 8.4604 -2.1974 0.1345 H 0 0 0 0 0 0 8.7474 -0.5094 -0.2141 H 0 0 0 0 0 0 10.1011 -1.0163 4.0078 H 0 0 0 0 0 0 10.4062 1.7676 2.8103 H 0 0 0 0 0 0 9.3049 1.2845 4.0953 H 0 0 0 0 0 0 11.0604 1.2668 5.6952 H 0 0 0 0 0 0 11.7989 2.4026 4.5766 H 0 0 0 0 0 0 12.6541 -0.2999 5.2610 H 0 0 0 0 0 0 13.4813 0.8028 4.1713 H 0 0 0 0 0 0 12.3380 -1.5333 3.2481 H 0 0 0 0 0 0 12.4028 -0.0685 2.2725 H 0 0 0 0 0 0 0.4187 0.8076 0.6891 H 0 0 0 0 0 0 -0.7675 3.7850 -1.3111 H 0 0 0 0 0 0 -3.1024 4.5187 -1.2007 H 0 0 0 0 0 0 -4.7367 3.3106 0.2346 H 0 0 0 0 0 0 -4.0305 1.3693 1.5567 H 0 0 0 0 0 0 -1.8414 -1.1946 2.9177 H 0 0 0 0 0 0 -2.7861 0.2593 3.2161 H 0 0 0 0 0 0 -3.1841 -0.8092 1.8482 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 20 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 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 35 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 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 14 18 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 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 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01282132 > 4.82666 > 8.29627e-05 > 1 > ZINC01282132-516 $$$$ ZINC01289178 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.6706 4.4968 1.5465 C 0 0 0 0 0 0 3.1940 3.4670 0.7200 O 0 0 0 0 0 0 4.5638 3.4018 0.5463 C 0 0 0 0 0 0 5.4796 4.3091 1.1356 C 0 0 0 0 0 0 6.8625 4.1744 0.9097 C 0 0 0 0 0 0 7.3457 3.1347 0.0955 C 0 0 0 0 0 0 6.4473 2.2276 -0.4955 C 0 0 0 0 0 0 5.0560 2.3601 -0.2729 C 0 0 0 0 0 0 4.0732 1.4976 -0.8207 N 0 0 0 0 0 0 4.1702 0.4598 -1.6679 C 0 0 0 0 0 0 5.2233 0.0370 -2.1384 O 0 0 0 0 0 0 2.8534 -0.2249 -2.0478 C 0 0 0 0 0 0 1.7520 0.5177 -1.5293 O 0 0 0 0 0 0 0.5003 0.0803 -1.7242 C 0 0 0 0 0 0 0.2288 -0.9534 -2.3343 O 0 0 0 0 0 0 -0.5259 0.9779 -1.1174 C 0 0 0 0 0 0 -0.1631 2.1845 -0.4421 C 0 0 0 0 0 0 -1.1439 3.0297 0.1316 C 0 0 0 0 0 0 -2.4824 2.6282 0.0062 C 0 0 0 0 0 0 -2.8419 1.4765 -0.6388 C 0 0 0 0 0 0 -1.8963 0.6152 -1.2196 C 0 0 0 0 0 0 -4.3208 1.3787 -0.5770 C 0 0 0 0 0 0 -4.9837 0.4620 -1.0615 O 0 0 0 0 0 0 -4.7583 2.4732 0.1007 N 0 0 0 0 0 0 -3.7276 3.2757 0.4853 C 0 0 0 0 0 0 -3.7642 4.3374 1.1066 O 0 0 0 0 0 0 -6.1905 2.7242 0.3625 C 0 0 0 0 0 0 -6.7276 3.9935 -0.3370 C 0 0 0 0 0 0 -7.6177 4.6883 0.6945 C 0 0 0 0 0 0 -6.9992 4.3236 2.0411 C 0 0 0 0 0 0 -6.5236 2.8804 1.8640 C 0 0 0 0 0 0 3.0455 4.4182 2.5679 H 0 0 0 0 0 0 2.9056 5.4852 1.1491 H 0 0 0 0 0 0 1.5850 4.4086 1.5874 H 0 0 0 0 0 0 5.1481 5.1191 1.7663 H 0 0 0 0 0 0 7.5543 4.8700 1.3625 H 0 0 0 0 0 0 8.4071 3.0297 -0.0778 H 0 0 0 0 0 0 6.8517 1.4403 -1.1129 H 0 0 0 0 0 0 3.1293 1.7199 -0.5385 H 0 0 0 0 0 0 2.8572 -1.2401 -1.6469 H 0 0 0 0 0 0 2.7897 -0.2941 -3.1352 H 0 0 0 0 0 0 0.8729 2.4792 -0.3571 H 0 0 0 0 0 0 -0.8819 3.9453 0.6435 H 0 0 0 0 0 0 -2.2116 -0.2892 -1.7235 H 0 0 0 0 0 0 -6.7786 1.8784 -0.0010 H 0 0 0 0 0 0 -5.9197 4.6719 -0.6139 H 0 0 0 0 0 0 -7.2726 3.7600 -1.2528 H 0 0 0 0 0 0 -8.6311 4.2883 0.6361 H 0 0 0 0 0 0 -7.6774 5.7662 0.5388 H 0 0 0 0 0 0 -7.6990 4.4364 2.8700 H 0 0 0 0 0 0 -6.1455 4.9732 2.2404 H 0 0 0 0 0 0 -7.3370 2.2013 2.1249 H 0 0 0 0 0 0 -5.6929 2.6429 2.5300 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 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 31 1 0 0 0 27 28 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01289178 > 41.0344 > 9.46934e-05 > 1 > ZINC01289178-517 $$$$ ZINC01289249 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.8408 2.8005 0.9038 C 0 0 0 0 0 0 2.6082 1.3697 0.4644 C 0 0 0 0 0 0 1.5518 1.0623 -0.4153 C 0 0 0 0 0 0 1.3301 -0.2672 -0.8233 C 0 0 0 0 0 0 2.1633 -1.3095 -0.3493 C 0 0 0 0 0 0 3.2219 -0.9919 0.5288 C 0 0 0 0 0 0 3.4426 0.3376 0.9362 C 0 0 0 0 0 0 2.0195 -2.6753 -0.7169 N 0 0 0 0 0 0 1.0386 -3.3014 -1.3930 C 0 0 0 0 0 0 0.0225 -2.7578 -1.8179 O 0 0 0 0 0 0 1.2205 -4.8060 -1.6093 C 0 0 0 0 0 0 2.5832 -5.1685 -1.3996 O 0 0 0 0 0 0 2.9459 -6.4579 -1.4916 C 0 0 0 0 0 0 2.1537 -7.3710 -1.7220 O 0 0 0 0 0 0 4.4061 -6.6675 -1.2699 C 0 0 0 0 0 0 5.3052 -5.5705 -1.0966 C 0 0 0 0 0 0 6.6898 -5.7824 -0.8864 C 0 0 0 0 0 0 7.1343 -7.1135 -0.8577 C 0 0 0 0 0 0 6.2857 -8.1674 -1.0248 C 0 0 0 0 0 0 4.9072 -7.9969 -1.2358 C 0 0 0 0 0 0 7.0975 -9.4035 -0.9387 C 0 0 0 0 0 0 6.6223 -10.5340 -1.0481 O 0 0 0 0 0 0 8.3987 -9.0324 -0.7242 N 0 0 0 0 0 0 8.4963 -7.6656 -0.6636 C 0 0 0 0 0 0 9.4820 -6.9503 -0.4845 O 0 0 0 0 0 0 9.5162 -10.0283 -0.5828 C 0 0 0 0 0 0 9.6421 -10.8773 -1.8717 C 0 0 0 0 0 0 10.9122 -9.3950 -0.3471 C 0 0 0 0 0 0 9.2551 -10.9563 0.6290 C 0 0 0 0 0 0 2.5432 3.5005 0.1224 H 0 0 0 0 0 0 2.2587 3.0180 1.7996 H 0 0 0 0 0 0 3.8938 2.9747 1.1268 H 0 0 0 0 0 0 0.9040 1.8442 -0.7846 H 0 0 0 0 0 0 0.5149 -0.4551 -1.5050 H 0 0 0 0 0 0 3.8751 -1.7656 0.9043 H 0 0 0 0 0 0 4.2547 0.5610 1.6129 H 0 0 0 0 0 0 2.7589 -3.2940 -0.4231 H 0 0 0 0 0 0 0.5660 -5.3386 -0.9168 H 0 0 0 0 0 0 0.9112 -5.0612 -2.6247 H 0 0 0 0 0 0 4.9455 -4.5524 -1.1304 H 0 0 0 0 0 0 7.3815 -4.9613 -0.7563 H 0 0 0 0 0 0 4.2605 -8.8549 -1.3658 H 0 0 0 0 0 0 9.8021 -10.2495 -2.7492 H 0 0 0 0 0 0 10.4850 -11.5673 -1.8116 H 0 0 0 0 0 0 8.7607 -11.4900 -2.0620 H 0 0 0 0 0 0 10.9466 -8.8066 0.5711 H 0 0 0 0 0 0 11.6856 -10.1586 -0.2527 H 0 0 0 0 0 0 11.2153 -8.7500 -1.1732 H 0 0 0 0 0 0 8.3629 -11.5706 0.5061 H 0 0 0 0 0 0 10.0831 -11.6496 0.7833 H 0 0 0 0 0 0 9.1372 -10.3854 1.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 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 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01289249 > 48.21 > 7.10146e-05 > 1 > ZINC01289249-518 $$$$ ZINC01289254 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.1531 2.5992 4.5096 C 0 0 0 0 0 0 7.6997 2.7820 3.1037 C 0 0 0 0 0 0 9.0911 2.9431 2.9443 C 0 0 0 0 0 0 9.6458 3.1181 1.6662 C 0 0 0 0 0 0 8.8144 3.1295 0.5342 C 0 0 0 0 0 0 7.4166 2.9582 0.6703 C 0 0 0 0 0 0 6.8524 2.7930 1.9636 C 0 0 0 0 0 0 5.3416 2.6197 2.1030 C 0 0 0 0 0 0 6.5314 2.9821 -0.4428 N 0 0 0 0 0 0 6.7657 2.8136 -1.7565 C 0 0 0 0 0 0 7.8733 2.6005 -2.2457 O 0 0 0 0 0 0 5.5319 2.8963 -2.6724 C 0 0 1 0 0 0 5.5496 3.8976 -3.1078 H 0 0 0 0 0 0 5.5812 1.8498 -3.8010 C 0 0 0 0 0 0 4.3567 2.6855 -1.8847 O 0 0 0 0 0 0 3.2055 3.3301 -2.1555 C 0 0 0 0 0 0 3.0659 4.1246 -3.0842 O 0 0 0 0 0 0 2.1237 2.9975 -1.1841 C 0 0 0 0 0 0 2.2916 1.9806 -0.1945 C 0 0 0 0 0 0 1.2622 1.6789 0.7301 C 0 0 0 0 0 0 0.0748 2.4201 0.6262 C 0 0 0 0 0 0 -0.0982 3.3885 -0.3179 C 0 0 0 0 0 0 0.8996 3.7160 -1.2511 C 0 0 0 0 0 0 -1.4578 3.9464 -0.1314 C 0 0 0 0 0 0 -1.9208 4.8478 -0.8306 O 0 0 0 0 0 0 -2.0386 3.2843 0.9179 N 0 0 0 0 0 0 -1.1721 2.3498 1.4249 C 0 0 0 0 0 0 -1.3153 1.5639 2.3614 O 0 0 0 0 0 0 -3.4306 3.5857 1.4000 C 0 0 0 0 0 0 -4.4551 3.3353 0.2661 C 0 0 0 0 0 0 -3.8951 2.7175 2.5983 C 0 0 0 0 0 0 -3.5257 5.0571 1.8727 C 0 0 0 0 0 0 6.4607 3.4035 4.7592 H 0 0 0 0 0 0 6.6334 1.6448 4.5978 H 0 0 0 0 0 0 7.9509 2.6091 5.2527 H 0 0 0 0 0 0 9.7456 2.9365 3.8042 H 0 0 0 0 0 0 10.7122 3.2466 1.5512 H 0 0 0 0 0 0 9.2756 3.2797 -0.4300 H 0 0 0 0 0 0 5.0033 2.5169 3.1317 H 0 0 0 0 0 0 4.8209 3.4800 1.6819 H 0 0 0 0 0 0 5.0201 1.7252 1.5693 H 0 0 0 0 0 0 5.5534 3.0712 -0.2202 H 0 0 0 0 0 0 5.6129 0.8361 -3.4006 H 0 0 0 0 0 0 4.7092 1.9293 -4.4499 H 0 0 0 0 0 0 6.4649 1.9866 -4.4258 H 0 0 0 0 0 0 3.2090 1.4122 -0.1390 H 0 0 0 0 0 0 1.3751 0.9098 1.4820 H 0 0 0 0 0 0 0.7311 4.4907 -1.9880 H 0 0 0 0 0 0 -4.3959 2.3120 -0.1068 H 0 0 0 0 0 0 -5.4774 3.4927 0.6132 H 0 0 0 0 0 0 -4.3165 4.0036 -0.5839 H 0 0 0 0 0 0 -3.2619 2.8562 3.4760 H 0 0 0 0 0 0 -4.9095 2.9741 2.9069 H 0 0 0 0 0 0 -3.9068 1.6540 2.3548 H 0 0 0 0 0 0 -3.3610 5.7714 1.0657 H 0 0 0 0 0 0 -4.5131 5.2800 2.2796 H 0 0 0 0 0 0 -2.7985 5.2726 2.6566 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 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 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01289254 > 12_R_15_10_14_13 > 46.2132 > 6.81554e-05 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC01289254-519 $$$$ ZINC01289262 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.0475 1.8388 2.6789 C 0 0 0 0 0 0 -1.8128 1.6546 1.7794 C 0 0 1 0 0 0 -0.9553 2.0680 2.3147 H 0 0 0 0 0 0 -1.5191 0.1708 1.4651 C 0 0 0 0 0 0 -2.3462 -0.6937 1.7535 O 0 0 0 0 0 0 -0.3371 -0.0859 0.8825 N 0 0 0 0 0 0 0.1928 -1.3092 0.3996 C 0 0 0 0 0 0 -0.2175 -2.5815 0.8631 C 0 0 0 0 0 0 0.3728 -3.7470 0.3410 C 0 0 0 0 0 0 1.3778 -3.6483 -0.6379 C 0 0 0 0 0 0 1.7970 -2.3840 -1.0941 C 0 0 0 0 0 0 1.2092 -1.2031 -0.5763 C 0 0 0 0 0 0 1.5654 0.0715 -0.9691 O 0 0 0 0 0 0 2.5375 0.2159 -1.9934 C 0 0 0 0 0 0 -2.0524 2.3788 0.5702 O 0 0 0 0 0 0 -1.0351 2.8344 -0.1935 C 0 0 0 0 0 0 0.1515 2.6907 0.1067 O 0 0 0 0 0 0 -1.4922 3.5078 -1.4419 C 0 0 0 0 0 0 -2.8788 3.6978 -1.7269 C 0 0 0 0 0 0 -3.3017 4.3337 -2.9198 C 0 0 0 0 0 0 -2.2985 4.7628 -3.8030 C 0 0 0 0 0 0 -0.9721 4.5850 -3.5419 C 0 0 0 0 0 0 -0.5155 3.9616 -2.3687 C 0 0 0 0 0 0 -0.2144 5.1491 -4.6842 C 0 0 0 0 0 0 1.0153 5.1315 -4.7386 O 0 0 0 0 0 0 -1.1283 5.6440 -5.5795 N 0 0 0 0 0 0 -2.4011 5.4453 -5.1133 C 0 0 0 0 0 0 -3.4741 5.7514 -5.6344 O 0 0 0 0 0 0 -0.8386 6.3141 -6.8940 C 0 0 0 0 0 0 0.6703 6.4388 -7.2304 C 0 0 0 0 0 0 -1.4727 5.5097 -8.0554 C 0 0 0 0 0 0 -1.3988 7.7578 -6.8931 C 0 0 0 0 0 0 -2.9327 1.2973 3.6186 H 0 0 0 0 0 0 -3.2048 2.8901 2.9182 H 0 0 0 0 0 0 -3.9504 1.4678 2.1920 H 0 0 0 0 0 0 0.2078 0.7289 0.6206 H 0 0 0 0 0 0 -0.9786 -2.6847 1.6219 H 0 0 0 0 0 0 0.0536 -4.7164 0.6956 H 0 0 0 0 0 0 1.8307 -4.5441 -1.0376 H 0 0 0 0 0 0 2.5737 -2.3475 -1.8420 H 0 0 0 0 0 0 2.2160 -0.2628 -2.9193 H 0 0 0 0 0 0 2.6812 1.2758 -2.2035 H 0 0 0 0 0 0 3.5014 -0.1937 -1.6886 H 0 0 0 0 0 0 -3.6336 3.3558 -1.0325 H 0 0 0 0 0 0 -4.3481 4.4829 -3.1478 H 0 0 0 0 0 0 0.5441 3.8334 -2.1907 H 0 0 0 0 0 0 1.1569 5.4649 -7.3019 H 0 0 0 0 0 0 0.8252 6.9317 -8.1912 H 0 0 0 0 0 0 1.2086 7.0318 -6.4894 H 0 0 0 0 0 0 -2.5613 5.4805 -8.0039 H 0 0 0 0 0 0 -1.2253 5.9482 -9.0231 H 0 0 0 0 0 0 -1.1160 4.4790 -8.0682 H 0 0 0 0 0 0 -0.9893 8.3442 -6.0696 H 0 0 0 0 0 0 -1.1483 8.2812 -7.8169 H 0 0 0 0 0 0 -2.4854 7.7893 -6.8107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC01289262 > 2_S_15_4_1_3 > 42.4536 > 8.30592e-05 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC01289262-520 $$$$ ZINC01289391 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.2737 1.7101 0.1016 C 0 0 0 0 0 0 3.9813 2.6427 1.2823 C 0 0 0 0 0 0 2.4914 2.9165 1.4426 C 0 0 0 0 0 0 1.7312 2.0072 2.2062 C 0 0 0 0 0 0 0.3502 2.1987 2.3789 C 0 0 0 0 0 0 -0.2835 3.3032 1.7854 C 0 0 0 0 0 0 0.4541 4.2265 1.0160 C 0 0 0 0 0 0 1.8519 4.0334 0.8379 C 0 0 0 0 0 0 2.6144 4.9661 0.0860 N 0 0 0 0 0 0 3.2583 6.1109 0.7112 C 0 0 0 0 0 0 4.1681 6.7155 -0.3807 C 0 0 2 0 0 0 4.0373 7.7976 -0.4062 H 0 0 0 0 0 0 3.6717 6.0929 -1.6972 C 0 0 0 0 0 0 2.8053 4.9346 -1.2408 C 0 0 0 0 0 0 2.3689 4.0991 -2.0294 O 0 0 0 0 0 0 5.6651 6.4453 -0.1829 C 0 0 0 0 0 0 6.0961 5.6807 0.6819 O 0 0 0 0 0 0 6.4263 7.1265 -1.0585 O 0 0 0 0 0 0 7.8509 7.0024 -1.0681 C 0 0 1 0 0 0 8.1377 5.9567 -0.9361 H 0 0 0 0 0 0 8.3448 7.4439 -2.4561 C 0 0 0 0 0 0 8.4802 7.8279 0.0766 C 0 0 0 0 0 0 9.0124 8.9102 -0.1651 O 0 0 0 0 0 0 8.3923 7.2880 1.3047 N 0 0 0 0 0 0 8.8556 7.7858 2.5507 C 0 0 0 0 0 0 8.2749 7.2418 3.7167 C 0 0 0 0 0 0 8.6936 7.6734 4.9904 C 0 0 0 0 0 0 9.7020 8.6468 5.1087 C 0 0 0 0 0 0 10.2949 9.1861 3.9530 C 0 0 0 0 0 0 9.8789 8.7568 2.6774 C 0 0 0 0 0 0 10.1035 9.0599 6.3329 F 0 0 0 0 0 0 -0.3002 5.3932 0.3906 C 0 0 0 0 0 0 -0.9905 4.9974 -0.9197 C 0 0 0 0 0 0 5.3431 1.5231 0.0068 H 0 0 0 0 0 0 3.7757 0.7485 0.2285 H 0 0 0 0 0 0 3.9258 2.1390 -0.8381 H 0 0 0 0 0 0 4.5391 3.5700 1.1704 H 0 0 0 0 0 0 4.3563 2.1911 2.2015 H 0 0 0 0 0 0 2.2071 1.1498 2.6596 H 0 0 0 0 0 0 -0.2248 1.4941 2.9618 H 0 0 0 0 0 0 -1.3474 3.4366 1.9176 H 0 0 0 0 0 0 2.4986 6.8314 1.0133 H 0 0 0 0 0 0 3.7872 5.8132 1.6173 H 0 0 0 0 0 0 4.4682 5.7324 -2.3500 H 0 0 0 0 0 0 3.0613 6.7966 -2.2626 H 0 0 0 0 0 0 8.0530 8.4727 -2.6712 H 0 0 0 0 0 0 9.4319 7.3884 -2.5223 H 0 0 0 0 0 0 7.9311 6.8093 -3.2394 H 0 0 0 0 0 0 7.8210 6.4517 1.3444 H 0 0 0 0 0 0 7.4990 6.4930 3.6456 H 0 0 0 0 0 0 8.2441 7.2599 5.8808 H 0 0 0 0 0 0 11.0726 9.9292 4.0473 H 0 0 0 0 0 0 10.3641 9.1831 1.8121 H 0 0 0 0 0 0 -1.0487 5.7443 1.1019 H 0 0 0 0 0 0 0.3566 6.2439 0.2195 H 0 0 0 0 0 0 -0.2677 4.6516 -1.6589 H 0 0 0 0 0 0 -1.7073 4.1917 -0.7593 H 0 0 0 0 0 0 -1.5286 5.8419 -1.3498 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 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 44 1 0 0 0 13 45 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 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC01289391 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > -4.36897 > 7.94007e-05 > 1 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > ZINC01289391-521 $$$$ ZINC01290490 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.1579 6.5658 4.8402 C 0 0 0 0 0 0 1.6733 5.7065 3.7046 C 0 0 0 0 0 0 3.0589 5.5633 3.4948 C 0 0 0 0 0 0 3.5345 4.7608 2.4404 C 0 0 0 0 0 0 2.6359 4.0960 1.5784 C 0 0 0 0 0 0 1.2445 4.2330 1.8026 C 0 0 0 0 0 0 0.7690 5.0358 2.8576 C 0 0 0 0 0 0 3.1999 3.2976 0.5454 N 0 0 0 0 0 0 2.6225 2.7858 -0.5570 C 0 0 0 0 0 0 1.4459 2.9462 -0.8742 O 0 0 0 0 0 0 3.5327 1.9739 -1.4790 C 0 0 0 0 0 0 3.8881 0.2986 -0.8503 S 0 0 0 0 0 0 5.1223 -0.2740 -2.0708 C 0 0 0 0 0 0 6.4545 0.4688 -1.9670 C 0 0 0 0 0 0 7.0754 0.7748 -2.9817 O 0 0 0 0 0 0 6.8174 0.8170 -0.7276 N 0 0 0 0 0 0 7.6639 1.8771 -0.4307 C 0 0 0 0 0 0 8.9538 2.0593 -0.7315 C 0 0 0 0 0 0 9.3513 3.2778 -0.2375 N 0 0 0 0 0 0 8.2402 3.8610 0.3942 N 0 0 0 0 0 0 7.1804 3.0281 0.2944 C 0 0 0 0 0 0 6.0320 3.2059 0.7072 O 0 0 0 0 0 0 8.3287 5.0288 1.2076 C 0 0 0 0 0 0 9.4838 5.2630 1.9881 C 0 0 0 0 0 0 9.5817 6.4188 2.7871 C 0 0 0 0 0 0 8.5271 7.3513 2.8107 C 0 0 0 0 0 0 7.3745 7.1281 2.0336 C 0 0 0 0 0 0 7.2763 5.9735 1.2333 C 0 0 0 0 0 0 10.1360 4.2288 -1.0215 C 0 0 0 0 0 0 9.9131 1.1401 -1.4615 C 0 0 0 0 0 0 1.8593 7.3674 5.0729 H 0 0 0 0 0 0 0.2020 7.0210 4.5795 H 0 0 0 0 0 0 1.0175 5.9601 5.7357 H 0 0 0 0 0 0 3.7641 6.0645 4.1416 H 0 0 0 0 0 0 4.6012 4.6635 2.3008 H 0 0 0 0 0 0 0.5198 3.7260 1.1841 H 0 0 0 0 0 0 -0.2961 5.1288 3.0124 H 0 0 0 0 0 0 4.2006 3.1378 0.6284 H 0 0 0 0 0 0 3.0611 1.8898 -2.4588 H 0 0 0 0 0 0 4.4600 2.5276 -1.6260 H 0 0 0 0 0 0 5.3069 -1.3376 -1.9189 H 0 0 0 0 0 0 4.7169 -0.1617 -3.0771 H 0 0 0 0 0 0 6.1225 0.6117 -0.0224 H 0 0 0 0 0 0 10.2951 4.5494 1.9860 H 0 0 0 0 0 0 10.4653 6.5881 3.3854 H 0 0 0 0 0 0 8.6015 8.2373 3.4253 H 0 0 0 0 0 0 6.5639 7.8426 2.0499 H 0 0 0 0 0 0 6.3865 5.8200 0.6394 H 0 0 0 0 0 0 10.9441 4.6432 -0.4188 H 0 0 0 0 0 0 10.5844 3.7494 -1.8920 H 0 0 0 0 0 0 9.5218 5.0543 -1.3844 H 0 0 0 0 0 0 9.8097 0.1197 -1.0922 H 0 0 0 0 0 0 9.6966 1.1385 -2.5300 H 0 0 0 0 0 0 10.9490 1.4473 -1.3189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01290490 > 20.0701 > 8.66187e-05 > 1 > ZINC01290490-522 $$$$ ZINC01290773 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.9259 3.9073 0.8042 C 0 0 0 0 0 0 1.3804 2.5200 0.5853 C 0 0 0 0 0 0 2.1927 1.3737 0.2845 C 0 0 0 0 0 0 1.4857 0.2113 0.1260 C 0 0 0 0 0 0 1.9704 -1.0438 -0.1629 N 0 0 0 0 0 0 3.2683 -1.0858 -0.2653 C 0 0 0 0 0 0 4.1431 0.0182 -0.1086 N 0 0 0 0 0 0 3.6757 1.2763 0.1287 C 0 0 0 0 0 0 4.4091 2.2650 0.1923 O 0 0 0 0 0 0 5.5902 -0.2669 -0.1691 C 0 0 0 0 0 0 6.3423 0.0562 1.1049 C 0 0 0 0 0 0 7.3650 1.0311 1.2960 C 0 0 0 0 0 0 7.8157 1.0347 2.5374 N 0 0 0 0 0 0 7.0739 0.0683 3.2206 O 0 0 0 0 0 0 6.2001 -0.4936 2.3504 C 0 0 0 0 0 0 5.3027 -1.5479 2.8999 C 0 0 0 0 0 0 7.9443 1.9901 0.2994 C 0 0 0 0 0 0 -0.2149 0.4800 0.3531 S 0 0 0 0 0 0 0.0418 2.1880 0.6504 C 0 0 0 0 0 0 -1.1658 2.9853 0.9730 C 0 0 0 0 0 0 -1.0924 3.9117 1.7773 O 0 0 0 0 0 0 -2.2749 2.6567 0.2899 N 0 0 0 0 0 0 -3.5937 3.1796 0.3463 C 0 0 0 0 0 0 -3.9924 4.2589 1.1714 C 0 0 0 0 0 0 -5.3261 4.7063 1.1561 C 0 0 0 0 0 0 -6.2681 4.0819 0.3199 C 0 0 0 0 0 0 -5.8780 3.0087 -0.5028 C 0 0 0 0 0 0 -4.5372 2.5484 -0.4965 C 0 0 0 0 0 0 -4.0795 1.5020 -1.2743 O 0 0 0 0 0 0 -5.0065 0.8399 -2.1223 C 0 0 0 0 0 0 2.4500 3.9752 1.7576 H 0 0 0 0 0 0 2.6304 4.1867 0.0210 H 0 0 0 0 0 0 1.1487 4.6705 0.8053 H 0 0 0 0 0 0 3.7745 -2.0279 -0.4807 H 0 0 0 0 0 0 5.7934 -1.2989 -0.4584 H 0 0 0 0 0 0 5.9894 0.3203 -0.9977 H 0 0 0 0 0 0 5.3027 -2.4293 2.2599 H 0 0 0 0 0 0 5.6263 -1.8537 3.8951 H 0 0 0 0 0 0 4.2803 -1.1786 2.9776 H 0 0 0 0 0 0 7.1680 2.6359 -0.1107 H 0 0 0 0 0 0 8.7001 2.6317 0.7533 H 0 0 0 0 0 0 8.4125 1.4580 -0.5276 H 0 0 0 0 0 0 -2.1767 1.8914 -0.3602 H 0 0 0 0 0 0 -3.2972 4.7623 1.8251 H 0 0 0 0 0 0 -5.6230 5.5304 1.7886 H 0 0 0 0 0 0 -7.2919 4.4269 0.3096 H 0 0 0 0 0 0 -6.6293 2.5557 -1.1304 H 0 0 0 0 0 0 -5.8161 0.3848 -1.5501 H 0 0 0 0 0 0 -5.4252 1.5211 -2.8643 H 0 0 0 0 0 0 -4.4952 0.0417 -2.6603 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 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 34 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 35 1 0 0 0 10 36 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 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 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 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 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01290773 > 10.0099 > 7.94142e-05 > 1 > ZINC01290773-523 $$$$ ZINC01297412 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.7655 -3.7828 0.1005 C 0 0 0 0 0 0 -5.3643 -2.3245 0.0749 C 0 0 0 0 0 0 -6.3660 -1.3149 0.0639 C 0 0 0 0 0 0 -6.0087 0.0140 0.0406 C 0 0 0 0 0 0 -4.6844 0.3114 0.0288 N 0 0 0 0 0 0 -3.7218 -0.7064 0.0402 C 0 0 0 0 0 0 -4.0721 -2.0009 0.0628 N 0 0 0 0 0 0 -2.5118 -0.1552 0.0250 N 0 0 0 0 0 0 -2.8034 1.1839 0.0052 C 0 0 0 0 0 0 -4.0872 1.5292 0.0060 N 0 0 0 0 0 0 -1.6926 2.2059 -0.0170 C 0 0 0 0 0 0 -1.9026 3.4194 -0.0382 O 0 0 0 0 0 0 -0.4766 1.6447 -0.0121 N 0 0 0 0 0 0 0.7058 2.3083 -0.0266 N 0 0 0 0 0 0 1.7711 1.5930 -0.0287 C 0 0 0 0 0 0 3.1156 2.1789 -0.0434 C 0 0 0 0 0 0 4.3620 1.4832 -0.0875 C 0 0 0 0 0 0 5.4122 2.2954 -0.0804 N 0 0 0 0 0 0 4.9088 3.5523 -0.0485 N 0 0 0 0 0 0 3.5287 3.4837 -0.0102 C 0 0 0 0 0 0 2.5490 4.9013 0.1091 Cl 0 0 0 0 0 0 5.7823 4.6683 -0.0325 C 0 0 0 0 0 0 5.5109 5.8168 -0.8096 C 0 0 0 0 0 0 6.3927 6.9154 -0.7875 C 0 0 0 0 0 0 7.5558 6.8707 0.0050 C 0 0 0 0 0 0 7.8400 5.7244 0.7717 C 0 0 0 0 0 0 6.9579 4.6261 0.7499 C 0 0 0 0 0 0 4.6027 0.0008 -0.1337 C 0 0 0 0 0 0 -7.0157 1.1485 0.0276 C 0 0 0 0 0 0 -6.3529 -3.9995 0.9926 H 0 0 0 0 0 0 -6.3623 -4.0281 -0.7779 H 0 0 0 0 0 0 -4.8875 -4.4300 0.1064 H 0 0 0 0 0 0 -7.4165 -1.5912 0.0739 H 0 0 0 0 0 0 -0.4728 0.6321 0.0046 H 0 0 0 0 0 0 1.7006 0.5041 -0.0221 H 0 0 0 0 0 0 4.6302 5.8604 -1.4332 H 0 0 0 0 0 0 6.1771 7.7914 -1.3820 H 0 0 0 0 0 0 8.2324 7.7133 0.0207 H 0 0 0 0 0 0 8.7351 5.6848 1.3752 H 0 0 0 0 0 0 7.1818 3.7461 1.3358 H 0 0 0 0 0 0 4.1270 -0.4456 -1.0067 H 0 0 0 0 0 0 5.6671 -0.2318 -0.1856 H 0 0 0 0 0 0 4.2029 -0.4879 0.7546 H 0 0 0 0 0 0 -6.8802 1.7599 -0.8652 H 0 0 0 0 0 0 -8.0399 0.7773 0.0391 H 0 0 0 0 0 0 -6.8708 1.7883 0.8988 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 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 34 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 20 2 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 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 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 40 1 0 0 0 28 41 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC01297412 > 17.343 > 9.63883e-05 > 1 > ZINC01297412-524 $$$$ ZINC01325591 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.4818 -4.4806 -2.6564 C 0 0 0 0 0 0 -3.1813 -4.3669 -3.1754 C 0 0 0 0 0 0 -2.0716 -4.7119 -2.3815 C 0 0 0 0 0 0 -2.2324 -5.1633 -1.0484 C 0 0 0 0 0 0 -3.5578 -5.3119 -0.5539 C 0 0 0 0 0 0 -4.6687 -4.9612 -1.3490 C 0 0 0 0 0 0 -3.7969 -5.8860 0.8268 C 0 0 0 0 0 0 -2.6750 -6.8598 1.1710 C 0 0 0 0 0 0 -1.3205 -6.1614 1.0104 C 0 0 0 0 0 0 -1.1521 -5.4593 -0.2669 N 0 0 0 0 0 0 0.4714 -4.8429 -0.5222 S 0 0 0 0 0 0 0.9661 -5.4692 -1.7570 O 0 0 0 0 0 0 1.1876 -5.0127 0.7517 O 0 0 0 0 0 0 0.2294 -3.0859 -0.7865 C 0 0 0 0 0 0 -0.3232 -2.3075 0.2509 C 0 0 0 0 0 0 -0.5261 -0.9255 0.0546 C 0 0 0 0 0 0 -0.1709 -0.3382 -1.1769 C 0 0 0 0 0 0 0.3820 -1.1163 -2.2151 C 0 0 0 0 0 0 0.5864 -2.4980 -2.0180 C 0 0 0 0 0 0 -0.4060 1.4211 -1.4163 S 0 0 0 0 0 0 -0.3649 1.7206 -2.8546 O 0 0 0 0 0 0 -1.5327 1.8501 -0.5772 O 0 0 0 0 0 0 1.0095 2.0856 -0.7075 N 0 0 2 0 0 0 2.3219 1.8787 -1.3212 C 0 0 0 0 0 0 3.1407 0.8556 -0.5095 C 0 0 0 0 0 0 4.5455 0.6743 -1.1058 C 0 0 0 0 0 0 5.2855 2.0180 -1.2109 C 0 0 0 0 0 0 4.4678 3.0417 -2.0158 C 0 0 0 0 0 0 3.0608 3.2245 -1.4242 C 0 0 0 0 0 0 -5.3347 -4.2174 -3.2658 H 0 0 0 0 0 0 -3.0324 -4.0204 -4.1878 H 0 0 0 0 0 0 -1.0952 -4.6322 -2.8314 H 0 0 0 0 0 0 -5.6716 -5.0709 -0.9626 H 0 0 0 0 0 0 -3.8298 -5.0679 1.5469 H 0 0 0 0 0 0 -4.7608 -6.3942 0.8659 H 0 0 0 0 0 0 -2.7921 -7.2445 2.1846 H 0 0 0 0 0 0 -2.7210 -7.7202 0.5013 H 0 0 0 0 0 0 -0.5232 -6.8990 1.1177 H 0 0 0 0 0 0 -1.1839 -5.4396 1.8168 H 0 0 0 0 0 0 -0.5903 -2.7811 1.1846 H 0 0 0 0 0 0 -0.9546 -0.3135 0.8354 H 0 0 0 0 0 0 0.6471 -0.6475 -3.1523 H 0 0 0 0 0 0 1.0106 -3.1093 -2.8019 H 0 0 0 0 0 0 0.9860 2.0409 0.3086 H 0 0 0 0 0 0 2.1786 1.4956 -2.3337 H 0 0 0 0 0 0 3.2327 1.1868 0.5260 H 0 0 0 0 0 0 2.6341 -0.1093 -0.4820 H 0 0 0 0 0 0 4.4670 0.2215 -2.0952 H 0 0 0 0 0 0 5.1223 -0.0210 -0.4947 H 0 0 0 0 0 0 6.2603 1.8709 -1.6781 H 0 0 0 0 0 0 5.4805 2.4094 -0.2113 H 0 0 0 0 0 0 4.3865 2.7124 -3.0527 H 0 0 0 0 0 0 4.9879 4.0000 -2.0384 H 0 0 0 0 0 0 2.4886 3.9166 -2.0443 H 0 0 0 0 0 0 3.1390 3.6864 -0.4390 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 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 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01325591 > -0.697805 > 0.000108539 > 1 > 23_S_20_24_44 > 23_S_20_24_44 > ZINC01325591-525 $$$$ ZINC01325619 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.7097 -1.9768 -1.2736 C 0 0 0 0 0 0 -4.2731 -2.5725 -2.4718 C 0 0 0 0 0 0 -3.4458 -3.7110 -2.4320 C 0 0 0 0 0 0 -3.0470 -4.2543 -1.1935 C 0 0 0 0 0 0 -3.4954 -3.6614 0.0133 C 0 0 0 0 0 0 -4.3232 -2.5207 -0.0340 C 0 0 0 0 0 0 -3.0483 -4.2089 1.3635 C 0 0 0 0 0 0 -2.3290 -5.5696 1.2760 C 0 0 0 0 0 0 -1.4292 -5.6121 0.1145 N 0 0 1 0 0 0 -2.1412 -5.4769 -1.1614 C 0 0 0 0 0 0 0.1917 -5.0155 0.2425 S 0 0 0 0 0 0 0.9072 -5.4411 -0.9690 O 0 0 0 0 0 0 0.6876 -5.3862 1.5761 O 0 0 0 0 0 0 0.0096 -3.2303 0.1788 C 0 0 0 0 0 0 0.0833 -2.4736 1.3673 C 0 0 0 0 0 0 -0.0956 -1.0752 1.3169 C 0 0 0 0 0 0 -0.3366 -0.4479 0.0775 C 0 0 0 0 0 0 -0.3880 -1.1997 -1.1136 C 0 0 0 0 0 0 -0.2036 -2.5966 -1.0629 C 0 0 0 0 0 0 -0.5620 1.3273 0.0162 S 0 0 0 0 0 0 -1.1873 1.6909 -1.2633 O 0 0 0 0 0 0 -1.1365 1.7585 1.2977 O 0 0 0 0 0 0 1.0537 1.9069 -0.0130 N 0 0 2 0 0 0 1.9086 1.6789 -1.1789 C 0 0 0 0 0 0 2.9541 0.5877 -0.8753 C 0 0 0 0 0 0 3.8996 0.3811 -2.0690 C 0 0 0 0 0 0 4.5773 1.6988 -2.4797 C 0 0 0 0 0 0 3.5360 2.7902 -2.7778 C 0 0 0 0 0 0 2.5863 2.9987 -1.5871 C 0 0 0 0 0 0 -5.3403 -1.0998 -1.3053 H 0 0 0 0 0 0 -4.5728 -2.1538 -3.4219 H 0 0 0 0 0 0 -3.1144 -4.1615 -3.3566 H 0 0 0 0 0 0 -4.6587 -2.0516 0.8800 H 0 0 0 0 0 0 -2.3993 -3.4714 1.8322 H 0 0 0 0 0 0 -3.9168 -4.2996 2.0171 H 0 0 0 0 0 0 -3.0690 -6.3627 1.1617 H 0 0 0 0 0 0 -1.7829 -5.7891 2.1944 H 0 0 0 0 0 0 -1.4274 -5.4416 -1.9854 H 0 0 0 0 0 0 -2.7524 -6.3655 -1.3228 H 0 0 0 0 0 0 0.2596 -2.9723 2.3096 H 0 0 0 0 0 0 -0.0596 -0.4809 2.2187 H 0 0 0 0 0 0 -0.5740 -0.7018 -2.0546 H 0 0 0 0 0 0 -0.2468 -3.1896 -1.9646 H 0 0 0 0 0 0 1.5096 1.8148 0.8919 H 0 0 0 0 0 0 1.2840 1.3499 -2.0121 H 0 0 0 0 0 0 3.5413 0.8653 0.0012 H 0 0 0 0 0 0 2.4666 -0.3573 -0.6349 H 0 0 0 0 0 0 3.3389 -0.0209 -2.9142 H 0 0 0 0 0 0 4.6560 -0.3642 -1.8201 H 0 0 0 0 0 0 5.2071 1.5366 -3.3556 H 0 0 0 0 0 0 5.2417 2.0345 -1.6821 H 0 0 0 0 0 0 2.9573 2.5139 -3.6604 H 0 0 0 0 0 0 4.0372 3.7278 -3.0209 H 0 0 0 0 0 0 1.8295 3.7409 -1.8463 H 0 0 0 0 0 0 3.1452 3.4099 -0.7453 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 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 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01325619 > -8.95747 > 8.18204e-05 > 1 > 9_S_11_10_8 > 23_S_20_24_44 > 9_S_11_10_8 > 23_S_20_24_44 > ZINC01325619-526 $$$$ ZINC01325736 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.2946 -1.5158 -7.4735 C 0 0 0 0 0 0 -2.1277 -0.5408 -6.4712 C 0 0 0 0 0 0 -0.9497 -0.5169 -5.6998 C 0 0 0 0 0 0 0.0661 -1.4698 -5.9279 C 0 0 0 0 0 0 -0.1035 -2.4435 -6.9345 C 0 0 0 0 0 0 -1.2821 -2.4667 -7.7052 C 0 0 0 0 0 0 1.3340 -1.4522 -5.0925 C 0 0 0 0 0 0 1.4170 -2.6100 -4.0755 C 0 0 0 0 0 0 2.7035 -2.5171 -3.2374 C 0 0 0 0 0 0 2.8050 -3.6580 -2.2093 C 0 0 0 0 0 0 1.5987 -3.7312 -1.3645 N 0 0 0 0 0 0 0.3236 -3.8039 -2.1018 C 0 0 0 0 0 0 0.2010 -2.6651 -3.1304 C 0 0 0 0 0 0 1.6275 -3.0902 0.2483 S 0 0 0 0 0 0 2.9602 -3.3610 0.8067 O 0 0 0 0 0 0 0.4152 -3.5644 0.9314 O 0 0 0 0 0 0 1.4723 -1.3230 -0.0065 C 0 0 0 0 0 0 0.1910 -0.7356 -0.0503 C 0 0 0 0 0 0 0.0667 0.6510 -0.2767 C 0 0 0 0 0 0 1.2251 1.4355 -0.4481 C 0 0 0 0 0 0 2.5079 0.8529 -0.3827 C 0 0 0 0 0 0 2.6316 -0.5342 -0.1570 C 0 0 0 0 0 0 1.0504 3.1929 -0.7434 S 0 0 0 0 0 0 2.3861 3.7777 -0.9281 O 0 0 0 0 0 0 -0.0087 3.3979 -1.7405 O 0 0 0 0 0 0 0.4375 3.7658 0.7524 N 0 0 1 0 0 0 1.2997 3.7199 1.9331 C 0 0 0 0 0 0 1.1089 4.7549 3.0158 C 0 0 0 0 0 0 2.3361 4.7996 2.1338 C 0 0 0 0 0 0 -3.1982 -1.5329 -8.0656 H 0 0 0 0 0 0 -2.9033 0.1905 -6.2946 H 0 0 0 0 0 0 -0.8325 0.2359 -4.9332 H 0 0 0 0 0 0 0.6686 -3.1766 -7.1183 H 0 0 0 0 0 0 -1.4093 -3.2138 -8.4752 H 0 0 0 0 0 0 1.4048 -0.4950 -4.5737 H 0 0 0 0 0 0 2.1888 -1.4891 -5.7693 H 0 0 0 0 0 0 1.4452 -3.5468 -4.6342 H 0 0 0 0 0 0 2.7433 -1.5551 -2.7282 H 0 0 0 0 0 0 3.5755 -2.5467 -3.8921 H 0 0 0 0 0 0 3.6944 -3.5389 -1.5894 H 0 0 0 0 0 0 2.9224 -4.6117 -2.7253 H 0 0 0 0 0 0 0.2733 -4.7674 -2.6105 H 0 0 0 0 0 0 -0.5168 -3.7855 -1.4068 H 0 0 0 0 0 0 0.0866 -1.7086 -2.6228 H 0 0 0 0 0 0 -0.7160 -2.8112 -3.7029 H 0 0 0 0 0 0 -0.6849 -1.3553 0.0793 H 0 0 0 0 0 0 -0.9057 1.1202 -0.3246 H 0 0 0 0 0 0 3.3864 1.4700 -0.5076 H 0 0 0 0 0 0 3.6048 -1.0015 -0.1067 H 0 0 0 0 0 0 0.0406 4.6911 0.6023 H 0 0 0 0 0 0 1.5489 2.6990 2.2180 H 0 0 0 0 0 0 0.3561 5.5266 2.8666 H 0 0 0 0 0 0 1.2457 4.4343 4.0472 H 0 0 0 0 0 0 3.2859 4.5060 2.5770 H 0 0 0 0 0 0 2.3984 5.5919 1.3896 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 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 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 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01325736 > 3.92252 > 0.000118874 > 1 > 26_R_23_27_50 > 26_R_23_27_50 > ZINC01325736-527 $$$$ ZINC01329071 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4256 0.2911 -2.7681 C 0 0 0 0 0 0 1.5591 -0.5547 -1.8240 C 0 0 0 0 0 0 1.7803 -0.1249 -0.3641 C 0 0 0 0 0 0 1.7969 -2.0662 -2.0762 C 0 0 0 0 0 0 0.9372 -2.9523 -1.2481 N 0 0 0 0 0 0 -0.3512 -3.1299 -1.6551 C 0 0 0 0 0 0 -0.8376 -2.5855 -2.6507 O 0 0 0 0 0 0 -1.1963 -4.0482 -0.8241 C 0 0 0 0 0 0 -2.5461 -4.3062 -1.1492 C 0 0 0 0 0 0 -3.3096 -5.1770 -0.3476 C 0 0 0 0 0 0 -2.7243 -5.7894 0.7773 C 0 0 0 0 0 0 -1.3780 -5.5313 1.1008 C 0 0 0 0 0 0 -0.6096 -4.6601 0.3019 C 0 0 0 0 0 0 0.7224 -4.4161 0.6432 N 0 0 0 0 0 0 1.4420 -3.6143 -0.0843 C 0 0 0 0 0 0 3.1855 -3.2353 0.3290 S 0 0 0 0 0 0 3.4222 -4.2330 1.8344 C 0 0 0 0 0 0 4.8064 -4.0955 2.4654 C 0 0 0 0 0 0 5.2863 -5.0597 3.0554 O 0 0 0 0 0 0 5.4121 -2.9009 2.3341 N 0 0 0 0 0 0 6.6812 -2.4685 2.8060 C 0 0 0 0 0 0 7.4053 -3.1195 3.8327 C 0 0 0 0 0 0 8.6513 -2.6165 4.2560 C 0 0 0 0 0 0 9.1967 -1.4503 3.6689 C 0 0 0 0 0 0 8.4647 -0.7982 2.6519 C 0 0 0 0 0 0 7.2190 -1.3000 2.2277 C 0 0 0 0 0 0 10.5143 -0.8928 4.0936 C 0 0 0 0 0 0 11.0118 0.1229 3.6043 O 0 0 0 0 0 0 11.1031 -1.6121 5.0658 O 0 0 0 0 0 0 12.3626 -1.1998 5.5662 C 0 0 0 0 0 0 3.4889 0.1338 -2.5848 H 0 0 0 0 0 0 2.2277 0.0429 -3.8116 H 0 0 0 0 0 0 2.2208 1.3552 -2.6448 H 0 0 0 0 0 0 0.5188 -0.3323 -2.0689 H 0 0 0 0 0 0 2.8085 -0.2981 -0.0473 H 0 0 0 0 0 0 1.5752 0.9388 -0.2381 H 0 0 0 0 0 0 1.1183 -0.6569 0.3192 H 0 0 0 0 0 0 1.5818 -2.2693 -3.1278 H 0 0 0 0 0 0 2.8580 -2.2973 -2.0264 H 0 0 0 0 0 0 -2.9953 -3.8368 -2.0135 H 0 0 0 0 0 0 -4.3424 -5.3747 -0.5965 H 0 0 0 0 0 0 -3.3079 -6.4581 1.3931 H 0 0 0 0 0 0 -0.9363 -6.0053 1.9658 H 0 0 0 0 0 0 2.6777 -3.9494 2.5786 H 0 0 0 0 0 0 3.2481 -5.2826 1.5935 H 0 0 0 0 0 0 4.9121 -2.2394 1.7612 H 0 0 0 0 0 0 7.0247 -4.0053 4.3188 H 0 0 0 0 0 0 9.1791 -3.1404 5.0398 H 0 0 0 0 0 0 8.8603 0.0960 2.1901 H 0 0 0 0 0 0 6.6860 -0.7772 1.4470 H 0 0 0 0 0 0 13.1116 -1.1907 4.7732 H 0 0 0 0 0 0 12.3008 -0.2001 5.9980 H 0 0 0 0 0 0 12.6971 -1.8869 6.3432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01329071 > 4.19717 > 0.000101684 > 1 > ZINC01329071-528 $$$$ ZINC01330832 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.4842 -0.3358 7.9195 C 0 0 0 0 0 0 -5.6935 -1.5458 6.9970 C 0 0 0 0 0 0 -7.1809 -1.9009 6.8534 C 0 0 0 0 0 0 -5.0377 -1.3318 5.6396 C 0 0 0 0 0 0 -3.9938 -2.1803 5.2165 C 0 0 0 0 0 0 -3.3802 -1.9886 3.9636 C 0 0 0 0 0 0 -3.7995 -0.9358 3.1158 C 0 0 0 0 0 0 -4.8518 -0.0960 3.5370 C 0 0 0 0 0 0 -5.4638 -0.2892 4.7901 C 0 0 0 0 0 0 -3.2441 -0.6886 1.8315 N 0 0 0 0 0 0 -2.0609 -1.0777 1.3290 C 0 0 0 0 0 0 -1.2101 -1.7255 1.9335 O 0 0 0 0 0 0 -1.7662 -0.6351 -0.1014 C 0 0 0 0 0 0 -0.8235 0.4918 -0.1059 N 0 0 0 0 0 0 0.5527 0.2101 0.1174 C 0 0 0 0 0 0 1.5184 1.0917 0.0951 N 0 0 0 0 0 0 1.1137 2.3911 -0.1689 C 0 0 0 0 0 0 -0.1711 2.7459 -0.3981 C 0 0 0 0 0 0 -1.2639 1.7456 -0.3668 C 0 0 0 0 0 0 -2.4425 2.0549 -0.5483 O 0 0 0 0 0 0 -0.1850 4.1353 -0.6534 C 0 0 0 0 0 0 1.0588 4.6072 -0.5859 N 0 0 0 0 0 0 1.8716 3.5489 -0.2782 N 0 0 0 0 0 0 3.2724 3.7402 -0.1404 C 0 0 0 0 0 0 4.0356 2.9319 0.7301 C 0 0 0 0 0 0 5.4244 3.1300 0.8608 C 0 0 0 0 0 0 6.0771 4.1475 0.1221 C 0 0 0 0 0 0 5.3111 4.9564 -0.7393 C 0 0 0 0 0 0 3.9228 4.7596 -0.8697 C 0 0 0 0 0 0 7.4278 4.4099 0.1874 O 0 0 0 0 0 0 8.2227 3.6183 1.0577 C 0 0 0 0 0 0 -5.9553 0.5630 7.5213 H 0 0 0 0 0 0 -5.9044 -0.5183 8.9088 H 0 0 0 0 0 0 -4.4221 -0.1239 8.0477 H 0 0 0 0 0 0 -5.2045 -2.3983 7.4710 H 0 0 0 0 0 0 -7.6303 -2.1101 7.8244 H 0 0 0 0 0 0 -7.7478 -1.0906 6.3948 H 0 0 0 0 0 0 -7.3105 -2.7885 6.2333 H 0 0 0 0 0 0 -3.6555 -2.9878 5.8493 H 0 0 0 0 0 0 -2.5932 -2.6679 3.6727 H 0 0 0 0 0 0 -5.1967 0.7111 2.9071 H 0 0 0 0 0 0 -6.2634 0.3687 5.0973 H 0 0 0 0 0 0 -3.7841 -0.0771 1.2377 H 0 0 0 0 0 0 -2.6951 -0.4083 -0.6282 H 0 0 0 0 0 0 -1.3358 -1.4806 -0.6406 H 0 0 0 0 0 0 0.7577 -0.8439 0.3142 H 0 0 0 0 0 0 -1.0128 4.7908 -0.8826 H 0 0 0 0 0 0 3.5608 2.1590 1.3146 H 0 0 0 0 0 0 5.9653 2.4881 1.5385 H 0 0 0 0 0 0 5.7946 5.7387 -1.3054 H 0 0 0 0 0 0 3.3556 5.3939 -1.5353 H 0 0 0 0 0 0 8.1968 2.5653 0.7739 H 0 0 0 0 0 0 9.2593 3.9497 0.9988 H 0 0 0 0 0 0 7.9020 3.7221 2.0952 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01330832 > -25.6285 > 0.000135736 > 1 > ZINC01330832-529 $$$$ ZINC01341269 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.5414 5.7922 -13.9032 C 0 0 0 0 0 0 1.8766 5.6372 -12.4340 C 0 0 0 0 0 0 1.0723 6.2624 -11.4568 C 0 0 0 0 0 0 1.3865 6.1229 -10.0902 C 0 0 0 0 0 0 2.5076 5.3625 -9.7070 C 0 0 0 0 0 0 3.3137 4.7339 -10.6755 C 0 0 0 0 0 0 2.9981 4.8746 -12.0419 C 0 0 0 0 0 0 2.8763 5.1609 -7.9662 S 0 0 0 0 0 0 3.1114 6.4800 -7.3669 O 0 0 0 0 0 0 3.8509 4.0721 -7.8083 O 0 0 0 0 0 0 1.3961 4.5984 -7.3300 N 0 0 1 0 0 0 0.9688 3.2371 -7.6465 C 0 0 0 0 0 0 0.5923 2.4825 -6.4136 C 0 0 0 0 0 0 -0.6670 2.3724 -5.9923 N 0 0 0 0 0 0 -0.5974 1.6495 -4.8246 N 0 0 0 0 0 0 0.6997 1.3930 -4.6315 C 0 0 0 0 0 0 1.4940 1.8936 -5.6008 N 0 0 0 0 0 0 2.9424 1.8293 -5.7262 C 0 0 0 0 0 0 1.3464 0.5036 -3.2519 S 0 0 0 0 0 0 -0.2027 0.1460 -2.3715 C 0 0 0 0 0 0 0.1003 -0.6387 -1.1041 C 0 0 0 0 0 0 0.0807 -2.0487 -1.1608 C 0 0 0 0 0 0 0.3553 -2.8184 -0.0131 C 0 0 0 0 0 0 0.6512 -2.1737 1.2031 C 0 0 0 0 0 0 0.6798 -0.7684 1.2671 C 0 0 0 0 0 0 0.4096 0.0074 0.1198 C 0 0 0 0 0 0 0.4602 1.5216 0.2260 C 0 0 0 0 0 0 0.3275 -4.3307 -0.0877 C 0 0 0 0 0 0 2.0421 6.6699 -14.3128 H 0 0 0 0 0 0 1.8614 4.9183 -14.4716 H 0 0 0 0 0 0 0.4672 5.9112 -14.0483 H 0 0 0 0 0 0 0.2146 6.8514 -11.7497 H 0 0 0 0 0 0 0.7796 6.5952 -9.3310 H 0 0 0 0 0 0 4.1694 4.1512 -10.3663 H 0 0 0 0 0 0 3.6206 4.3970 -12.7853 H 0 0 0 0 0 0 1.3558 4.7825 -6.3290 H 0 0 0 0 0 0 1.7449 2.6963 -8.1882 H 0 0 0 0 0 0 0.1057 3.2846 -8.3114 H 0 0 0 0 0 0 3.3548 1.0421 -5.0956 H 0 0 0 0 0 0 3.2249 1.6148 -6.7563 H 0 0 0 0 0 0 3.3787 2.7825 -5.4268 H 0 0 0 0 0 0 -0.8615 -0.4355 -3.0176 H 0 0 0 0 0 0 -0.7296 1.0715 -2.1400 H 0 0 0 0 0 0 -0.1446 -2.5428 -2.0949 H 0 0 0 0 0 0 0.8609 -2.7522 2.0911 H 0 0 0 0 0 0 0.9139 -0.2891 2.2065 H 0 0 0 0 0 0 1.1158 1.9396 -0.5381 H 0 0 0 0 0 0 -0.5361 1.9460 0.1023 H 0 0 0 0 0 0 0.8415 1.8392 1.1967 H 0 0 0 0 0 0 -0.6855 -4.6965 0.0811 H 0 0 0 0 0 0 0.6604 -4.6766 -1.0666 H 0 0 0 0 0 0 0.9825 -4.7711 0.6645 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 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 28 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01341269 > -31.8021 > 9.40917e-05 > 1 > 11_R_8_12_36 > 11_R_8_12_36 > ZINC01341269-530 $$$$ ZINC01342347 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.4822 4.4577 3.3960 C 0 0 0 0 0 0 10.2128 2.9662 3.1801 C 0 0 0 0 0 0 10.1821 2.6952 1.7896 O 0 0 0 0 0 0 9.9585 1.4415 1.3739 C 0 0 0 0 0 0 9.7535 0.4745 2.1096 O 0 0 0 0 0 0 9.9633 1.3344 -0.1529 C 0 0 0 0 0 0 9.8020 -0.0595 -0.6028 N 0 0 0 0 0 0 8.5016 -0.6366 -0.7709 C 0 0 0 0 0 0 7.3145 0.1348 -0.7057 C 0 0 0 0 0 0 6.0453 -0.4710 -0.8306 C 0 0 0 0 0 0 5.9619 -1.8654 -1.0446 C 0 0 0 0 0 0 7.1337 -2.6413 -1.1019 C 0 0 0 0 0 0 8.3947 -2.0326 -0.9709 C 0 0 0 0 0 0 9.5129 -2.8263 -0.9943 O 0 0 0 0 0 0 10.7469 -2.2267 -1.4016 C 0 0 0 0 0 0 10.9170 -0.7846 -0.8548 C 0 0 0 0 0 0 12.0554 -0.3303 -0.7106 O 0 0 0 0 0 0 10.8011 -2.2145 -2.9409 C 0 0 0 0 0 0 11.8413 -3.1529 -0.8388 C 0 0 0 0 0 0 4.8086 0.3786 -0.7668 C 0 0 0 0 0 0 4.8253 1.5307 -1.1961 O 0 0 0 0 0 0 3.7714 -0.1975 -0.1366 N 0 0 0 0 0 0 2.4583 0.2990 0.0846 C 0 0 0 0 0 0 1.6769 -0.3519 1.0639 C 0 0 0 0 0 0 0.3597 0.0719 1.3267 C 0 0 0 0 0 0 -0.1918 1.1476 0.6062 C 0 0 0 0 0 0 0.5751 1.7962 -0.3796 C 0 0 0 0 0 0 1.8925 1.3741 -0.6438 C 0 0 0 0 0 0 9.7029 5.0669 2.9377 H 0 0 0 0 0 0 10.5119 4.6960 4.4591 H 0 0 0 0 0 0 11.4381 4.7497 2.9606 H 0 0 0 0 0 0 9.2610 2.6857 3.6338 H 0 0 0 0 0 0 10.9923 2.3696 3.6566 H 0 0 0 0 0 0 10.9060 1.7482 -0.5125 H 0 0 0 0 0 0 9.1999 1.9855 -0.5705 H 0 0 0 0 0 0 7.3391 1.2019 -0.5475 H 0 0 0 0 0 0 5.0054 -2.3511 -1.1731 H 0 0 0 0 0 0 7.0704 -3.7093 -1.2522 H 0 0 0 0 0 0 11.7517 -1.8176 -3.2995 H 0 0 0 0 0 0 10.6871 -3.2203 -3.3449 H 0 0 0 0 0 0 10.0061 -1.5993 -3.3637 H 0 0 0 0 0 0 11.8214 -3.1638 0.2516 H 0 0 0 0 0 0 11.7033 -4.1785 -1.1803 H 0 0 0 0 0 0 12.8373 -2.8326 -1.1471 H 0 0 0 0 0 0 3.9809 -1.0945 0.2687 H 0 0 0 0 0 0 2.0812 -1.1789 1.6293 H 0 0 0 0 0 0 -0.2284 -0.4285 2.0823 H 0 0 0 0 0 0 -1.2022 1.4740 0.8073 H 0 0 0 0 0 0 0.1535 2.6194 -0.9379 H 0 0 0 0 0 0 2.4467 1.8879 -1.4152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 6 35 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01342347 > 10.6292 > 7.75799e-05 > 1 > ZINC01342347-531 $$$$ ZINC01342938 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.2927 -3.6464 -2.5325 C 0 0 0 0 0 0 -0.6819 -4.5722 -1.4703 C 0 0 0 0 0 0 -0.0031 -5.8112 -2.0728 C 0 0 0 0 0 0 0.2441 -3.8112 -0.5310 C 0 0 0 0 0 0 -0.0986 -3.7721 0.7472 N 0 0 0 0 0 0 0.6751 -3.0658 1.5868 C 0 0 0 0 0 0 0.3503 -2.9855 2.9531 C 0 0 0 0 0 0 1.1507 -2.2494 3.8481 C 0 0 0 0 0 0 2.2966 -1.5824 3.3762 C 0 0 0 0 0 0 2.6395 -1.6535 2.0124 C 0 0 0 0 0 0 1.8283 -2.3963 1.1248 C 0 0 0 0 0 0 2.0985 -2.5285 -0.2480 C 0 0 0 0 0 0 1.3247 -3.2567 -1.0709 N 0 0 0 0 0 0 3.4959 -1.7670 -1.0236 S 0 0 0 0 0 0 3.9227 -2.7671 -2.4841 C 0 0 0 0 0 0 4.4451 -4.1572 -2.1236 C 0 0 0 0 0 0 5.6246 -4.4372 -2.3256 O 0 0 0 0 0 0 3.5491 -5.0013 -1.5908 N 0 0 0 0 0 0 3.7548 -6.3012 -1.0671 C 0 0 0 0 0 0 2.9163 -6.7209 -0.0112 C 0 0 0 0 0 0 3.0589 -8.0095 0.5398 C 0 0 0 0 0 0 4.0382 -8.8821 0.0284 C 0 0 0 0 0 0 4.8672 -8.4816 -1.0362 C 0 0 0 0 0 0 4.7258 -7.1919 -1.5855 C 0 0 0 0 0 0 4.2301 -10.5171 0.7381 S 0 0 0 0 0 0 2.9893 -10.8681 1.4442 O 0 0 0 0 0 0 4.7959 -11.4075 -0.2855 O 0 0 0 0 0 0 5.4513 -10.2729 1.9385 N 0 0 0 0 0 0 5.0841 -9.5457 3.1587 C 0 0 0 0 0 0 6.8341 -10.0752 1.4886 C 0 0 0 0 0 0 -0.5220 -3.2218 -3.1765 H 0 0 0 0 0 0 -2.0010 -4.1818 -3.1642 H 0 0 0 0 0 0 -1.8241 -2.8186 -2.0623 H 0 0 0 0 0 0 -1.5158 -4.9406 -0.8695 H 0 0 0 0 0 0 -0.6935 -6.3675 -2.7064 H 0 0 0 0 0 0 0.8588 -5.5368 -2.6810 H 0 0 0 0 0 0 0.3384 -6.4861 -1.2885 H 0 0 0 0 0 0 -0.5317 -3.4976 3.3056 H 0 0 0 0 0 0 0.8852 -2.1953 4.8943 H 0 0 0 0 0 0 2.9133 -1.0149 4.0614 H 0 0 0 0 0 0 3.5221 -1.1386 1.6599 H 0 0 0 0 0 0 3.0551 -2.8553 -3.1383 H 0 0 0 0 0 0 4.6896 -2.2385 -3.0501 H 0 0 0 0 0 0 2.6351 -4.5801 -1.4392 H 0 0 0 0 0 0 2.1637 -6.0571 0.3907 H 0 0 0 0 0 0 2.4241 -8.3359 1.3509 H 0 0 0 0 0 0 5.6051 -9.1678 -1.4260 H 0 0 0 0 0 0 5.3647 -6.9024 -2.4077 H 0 0 0 0 0 0 4.1371 -9.9193 3.5506 H 0 0 0 0 0 0 5.8403 -9.6798 3.9324 H 0 0 0 0 0 0 4.9757 -8.4809 2.9509 H 0 0 0 0 0 0 6.9621 -9.0764 1.0707 H 0 0 0 0 0 0 7.5329 -10.2041 2.3154 H 0 0 0 0 0 0 7.0903 -10.8061 0.7203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01342938 > -134.484 > 0.000118491 > 1 > ZINC01342938-532 $$$$ ZINC01345738 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.8749 3.4490 -3.3216 C 0 0 0 0 0 0 0.0584 4.0912 -2.4854 C 0 0 0 0 0 0 0.4274 3.5053 -1.2593 C 0 0 0 0 0 0 -0.1368 2.2735 -0.8638 C 0 0 0 0 0 0 -1.0743 1.6341 -1.7032 C 0 0 0 0 0 0 -1.4420 2.2215 -2.9290 C 0 0 0 0 0 0 0.2693 1.6360 0.4531 C 0 0 0 0 0 0 -0.7797 2.2443 1.8320 S 0 0 0 0 0 0 -0.5012 3.6725 2.0374 O 0 0 0 0 0 0 -2.1555 1.7757 1.6164 O 0 0 0 0 0 0 -0.1624 1.3992 3.2151 N 0 0 0 0 0 0 -0.5341 -0.0092 3.4462 C 0 0 0 0 0 0 0.6288 -0.9588 3.1125 C 0 0 0 0 0 0 1.9179 -0.5607 3.8548 C 0 0 0 0 0 0 2.2574 0.9040 3.5224 C 0 0 0 0 0 0 1.0886 1.8464 3.8556 C 0 0 0 0 0 0 3.0746 -1.4834 3.4552 C 0 0 0 0 0 0 3.4170 -1.5290 2.2757 O 0 0 0 0 0 0 3.6314 -2.2006 4.4466 N 0 0 0 0 0 0 4.7077 -3.1286 4.3969 C 0 0 0 0 0 0 5.6471 -3.1913 3.3296 C 0 0 0 0 0 0 6.7057 -4.1254 3.3513 C 0 0 0 0 0 0 6.8140 -4.9869 4.4547 C 0 0 0 0 0 0 5.9087 -4.9258 5.5045 C 0 0 0 0 0 0 4.8490 -4.0029 5.5014 C 0 0 0 0 0 0 6.2286 -5.9385 6.5699 C 0 0 0 0 0 0 7.3535 -6.7944 5.9390 C 0 0 0 0 0 0 7.8561 -6.0473 4.6802 C 0 0 0 0 0 0 -1.1607 3.9012 -4.2601 H 0 0 0 0 0 0 0.4875 5.0372 -2.7815 H 0 0 0 0 0 0 1.1356 4.0147 -0.6212 H 0 0 0 0 0 0 -1.5260 0.6973 -1.4094 H 0 0 0 0 0 0 -2.1643 1.7322 -3.5661 H 0 0 0 0 0 0 0.1649 0.5562 0.4022 H 0 0 0 0 0 0 1.3031 1.8734 0.6865 H 0 0 0 0 0 0 -0.8215 -0.1225 4.4920 H 0 0 0 0 0 0 -1.4176 -0.2681 2.8609 H 0 0 0 0 0 0 0.8022 -0.9662 2.0361 H 0 0 0 0 0 0 0.3485 -1.9802 3.3741 H 0 0 0 0 0 0 1.7423 -0.6426 4.9282 H 0 0 0 0 0 0 2.5195 0.9990 2.4683 H 0 0 0 0 0 0 3.1435 1.2162 4.0773 H 0 0 0 0 0 0 1.3241 2.8678 3.5529 H 0 0 0 0 0 0 0.9307 1.8804 4.9340 H 0 0 0 0 0 0 3.1971 -2.0997 5.3488 H 0 0 0 0 0 0 5.5820 -2.5258 2.4823 H 0 0 0 0 0 0 7.4149 -4.1715 2.5378 H 0 0 0 0 0 0 4.1586 -3.9769 6.3314 H 0 0 0 0 0 0 6.5789 -5.4222 7.4643 H 0 0 0 0 0 0 5.3536 -6.5351 6.8301 H 0 0 0 0 0 0 6.9210 -7.7437 5.6205 H 0 0 0 0 0 0 8.1537 -7.0296 6.6412 H 0 0 0 0 0 0 7.9470 -6.7071 3.8166 H 0 0 0 0 0 0 8.8209 -5.5715 4.8596 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 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 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01345738 > -5.11139 > 9.45801e-05 > 1 > ZINC01345738-533 $$$$ ZINC01346552 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 0.5969 -6.1565 3.7101 C 0 0 0 0 0 0 1.2103 -4.8127 3.3736 C 0 0 0 0 0 0 2.4739 -4.7399 2.7651 C 0 0 0 0 0 0 3.0370 -3.4877 2.4537 C 0 0 0 0 0 0 2.3755 -2.2641 2.7291 C 0 0 0 0 0 0 1.0960 -2.3746 3.3430 C 0 0 0 0 0 0 0.5209 -3.6227 3.6605 C 0 0 0 0 0 0 0.3842 -1.1882 3.6383 C 0 0 0 0 0 0 0.9233 0.0843 3.3307 C 0 0 0 0 0 0 2.2119 0.1067 2.7272 C 0 0 0 0 0 0 2.8893 -1.0039 2.4420 N 0 0 0 0 0 0 4.0773 -0.7950 1.8616 N 0 0 0 0 0 0 4.1321 0.5052 1.7915 N 0 0 0 0 0 0 2.9840 1.1169 2.3264 N 0 0 0 0 0 0 0.1480 1.3581 3.6321 C 0 0 0 0 0 0 0.0156 2.2477 2.4639 N 0 0 0 0 0 0 -0.7633 1.6503 1.3485 C 0 0 0 0 0 0 0.0765 1.2658 0.1089 C 0 0 0 0 0 0 -0.5553 2.0034 -1.0759 C 0 0 0 0 0 0 -2.0102 2.2229 -0.6683 C 0 0 0 0 0 0 -1.9502 2.4970 0.8346 C 0 0 0 0 0 0 0.4238 3.5561 2.5090 C 0 0 0 0 0 0 0.4579 4.5180 3.8800 S 0 0 0 0 0 0 0.9160 3.9377 1.3082 N 0 0 0 0 0 0 1.5630 5.2090 1.0129 C 0 0 0 0 0 0 2.0497 5.2549 -0.3986 C 0 0 0 0 0 0 2.3484 6.2781 -1.2544 C 0 0 0 0 0 0 2.7811 5.6749 -2.4683 C 0 0 0 0 0 0 2.7201 4.3261 -2.2624 C 0 0 0 0 0 0 2.2757 4.0536 -1.0062 O 0 0 0 0 0 0 -0.0116 -6.5120 2.8782 H 0 0 0 0 0 0 1.3699 -6.8989 3.9113 H 0 0 0 0 0 0 -0.0372 -6.0856 4.5944 H 0 0 0 0 0 0 3.0215 -5.6424 2.5326 H 0 0 0 0 0 0 4.0115 -3.4611 1.9874 H 0 0 0 0 0 0 -0.4536 -3.6683 4.1257 H 0 0 0 0 0 0 -0.5900 -1.2505 4.1009 H 0 0 0 0 0 0 0.6738 1.8316 4.4610 H 0 0 0 0 0 0 -0.8471 1.1144 4.0047 H 0 0 0 0 0 0 -1.2022 0.7203 1.7135 H 0 0 0 0 0 0 0.0022 0.1891 -0.0515 H 0 0 0 0 0 0 1.1410 1.4849 0.2037 H 0 0 0 0 0 0 -0.0724 2.9697 -1.2222 H 0 0 0 0 0 0 -0.4609 1.4492 -2.0106 H 0 0 0 0 0 0 -2.4843 3.0329 -1.2242 H 0 0 0 0 0 0 -2.5843 1.3139 -0.8545 H 0 0 0 0 0 0 -1.7993 3.5662 0.9834 H 0 0 0 0 0 0 -2.8846 2.2398 1.3350 H 0 0 0 0 0 0 0.9186 3.2489 0.5700 H 0 0 0 0 0 0 0.8617 6.0254 1.1898 H 0 0 0 0 0 0 2.4063 5.3540 1.6899 H 0 0 0 0 0 0 2.2677 7.3324 -1.0325 H 0 0 0 0 0 0 3.1026 6.1652 -3.3759 H 0 0 0 0 0 0 2.9481 3.4611 -2.8689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 M END > ZINC01346552 > 45.6035 > 5.89616e-05 > 1 > ZINC01346552-534 $$$$ ZINC01347153 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.8125 -1.6949 0.0620 C 0 0 0 0 0 0 1.6516 -0.1910 -0.0326 C 0 0 0 0 0 0 0.3835 0.3770 -0.2846 C 0 0 0 0 0 0 0.2452 1.7768 -0.3705 C 0 0 0 0 0 0 1.3764 2.5991 -0.2022 C 0 0 0 0 0 0 2.6434 2.0403 0.0441 C 0 0 0 0 0 0 2.7787 0.6438 0.1297 C 0 0 0 0 0 0 3.9952 0.1010 0.3703 F 0 0 0 0 0 0 1.2061 4.3761 -0.2968 S 0 0 0 0 0 0 2.5010 4.9511 -0.6886 O 0 0 0 0 0 0 -0.0173 4.6909 -1.0486 O 0 0 0 0 0 0 0.9263 4.8166 1.3532 N 0 0 1 0 0 0 -0.3967 4.5294 1.9407 C 0 0 0 0 0 0 -0.6516 5.3909 3.1886 C 0 0 0 0 0 0 0.4920 5.2637 4.2022 C 0 0 0 0 0 0 1.8220 5.6484 3.5307 C 0 0 2 0 0 0 1.7504 6.6837 3.1935 H 0 0 0 0 0 0 2.0659 4.7597 2.2939 C 0 0 0 0 0 0 2.9917 5.5306 4.5190 C 0 0 0 0 0 0 3.2283 4.4423 5.0396 O 0 0 0 0 0 0 3.6802 6.6604 4.7611 N 0 0 0 0 0 0 4.7998 6.8738 5.6130 C 0 0 0 0 0 0 5.6256 5.8343 6.1063 C 0 0 0 0 0 0 6.7303 6.1321 6.9270 C 0 0 0 0 0 0 7.0327 7.4649 7.2593 C 0 0 0 0 0 0 6.2039 8.5114 6.7802 C 0 0 0 0 0 0 5.1073 8.2097 5.9504 C 0 0 0 0 0 0 6.4535 9.8264 7.1014 O 0 0 0 0 0 0 7.3401 10.0045 8.2010 C 0 0 0 0 0 0 8.5569 9.0809 8.0347 C 0 0 0 0 0 0 8.1287 7.7237 8.0499 O 0 0 0 0 0 0 2.5037 -2.0475 -0.7042 H 0 0 0 0 0 0 2.2174 -1.9693 1.0366 H 0 0 0 0 0 0 0.8620 -2.2119 -0.0711 H 0 0 0 0 0 0 -0.4839 -0.2542 -0.4146 H 0 0 0 0 0 0 -0.7181 2.2263 -0.5659 H 0 0 0 0 0 0 3.5031 2.6823 0.1658 H 0 0 0 0 0 0 -1.1767 4.7219 1.2024 H 0 0 0 0 0 0 -0.4535 3.4689 2.1896 H 0 0 0 0 0 0 -1.5954 5.1007 3.6518 H 0 0 0 0 0 0 -0.7653 6.4344 2.8907 H 0 0 0 0 0 0 0.5405 4.2403 4.5785 H 0 0 0 0 0 0 0.3010 5.9042 5.0640 H 0 0 0 0 0 0 2.2331 3.7224 2.5899 H 0 0 0 0 0 0 2.9746 5.0874 1.7864 H 0 0 0 0 0 0 3.3273 7.4831 4.2988 H 0 0 0 0 0 0 5.4424 4.7990 5.8618 H 0 0 0 0 0 0 7.3571 5.3334 7.2947 H 0 0 0 0 0 0 4.4967 9.0230 5.5879 H 0 0 0 0 0 0 7.6560 11.0472 8.2348 H 0 0 0 0 0 0 6.8184 9.7939 9.1357 H 0 0 0 0 0 0 9.0813 9.2938 7.1019 H 0 0 0 0 0 0 9.2665 9.2363 8.8474 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01347153 > 16_R_19_18_15_17 > 0.725806 > 9.71768e-05 > 1 > 12_S_9_18_13 > 16_R_19_18_15_17 > 12_S_9_18_13 > 16_R_19_18_15_17 > ZINC01347153-535 $$$$ ZINC01353364 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.6500 0.1562 -3.0144 C 0 0 0 0 0 0 3.7326 -0.3463 -1.9186 C 0 0 0 0 0 0 4.2733 -0.9353 -0.7591 C 0 0 0 0 0 0 3.4192 -1.3983 0.2588 C 0 0 0 0 0 0 2.0185 -1.2811 0.1247 C 0 0 0 0 0 0 1.4715 -0.6813 -1.0381 C 0 0 0 0 0 0 2.3356 -0.2179 -2.0532 C 0 0 0 0 0 0 -0.0296 -0.5317 -1.2180 C 0 0 0 0 0 0 1.1868 -1.7524 1.1667 N 0 0 0 0 0 0 1.0111 -3.0451 1.4762 C 0 0 0 0 0 0 0.1557 -3.1354 2.4891 N 0 0 0 0 0 0 -0.1850 -1.8216 2.7748 N 0 0 0 0 0 0 0.4256 -0.9889 1.9824 N 0 0 0 0 0 0 1.7596 -4.3969 0.6178 S 0 0 0 0 0 0 1.5659 -5.7404 1.8403 C 0 0 0 0 0 0 1.3374 -7.0926 1.1738 C 0 0 0 0 0 0 2.0186 -8.0611 1.5019 O 0 0 0 0 0 0 0.3547 -7.1149 0.2642 N 0 0 0 0 0 0 -0.1329 -8.1486 -0.5709 C 0 0 0 0 0 0 0.4731 -9.4192 -0.7098 C 0 0 0 0 0 0 -0.0616 -10.3580 -1.6135 C 0 0 0 0 0 0 -1.1936 -10.0322 -2.3852 C 0 0 0 0 0 0 -1.7988 -8.7680 -2.2494 C 0 0 0 0 0 0 -1.2786 -7.8274 -1.3378 C 0 0 0 0 0 0 -1.8748 -6.6216 -1.1950 N 0 0 0 0 0 0 -2.7294 -6.3270 -0.0458 C 0 0 0 0 0 0 -2.4423 -4.9245 0.5148 C 0 0 0 0 0 0 -2.5287 -3.8581 -0.5865 C 0 0 0 0 0 0 -1.6168 -4.2352 -1.7653 C 0 0 0 0 0 0 -1.9328 -5.6496 -2.2824 C 0 0 0 0 0 0 4.8845 1.2090 -2.8554 H 0 0 0 0 0 0 5.5846 -0.4053 -3.0303 H 0 0 0 0 0 0 4.1805 0.0526 -3.9931 H 0 0 0 0 0 0 5.3435 -1.0328 -0.6440 H 0 0 0 0 0 0 3.8435 -1.8456 1.1461 H 0 0 0 0 0 0 1.9262 0.2406 -2.9422 H 0 0 0 0 0 0 -0.4318 0.1719 -0.4883 H 0 0 0 0 0 0 -0.2795 -0.1637 -2.2132 H 0 0 0 0 0 0 -0.5280 -1.4907 -1.0829 H 0 0 0 0 0 0 2.4538 -5.7806 2.4715 H 0 0 0 0 0 0 0.7170 -5.5749 2.5012 H 0 0 0 0 0 0 -0.1466 -6.2496 0.1125 H 0 0 0 0 0 0 1.3521 -9.6889 -0.1446 H 0 0 0 0 0 0 0.4045 -11.3272 -1.7180 H 0 0 0 0 0 0 -1.5998 -10.7526 -3.0801 H 0 0 0 0 0 0 -2.6716 -8.5255 -2.8370 H 0 0 0 0 0 0 -3.7724 -6.3975 -0.3583 H 0 0 0 0 0 0 -2.5896 -7.0775 0.7345 H 0 0 0 0 0 0 -1.4517 -4.9057 0.9671 H 0 0 0 0 0 0 -3.1447 -4.6926 1.3163 H 0 0 0 0 0 0 -2.2553 -2.8828 -0.1836 H 0 0 0 0 0 0 -3.5593 -3.7757 -0.9339 H 0 0 0 0 0 0 -0.5728 -4.1881 -1.4533 H 0 0 0 0 0 0 -1.7284 -3.5110 -2.5730 H 0 0 0 0 0 0 -1.2277 -5.9238 -3.0692 H 0 0 0 0 0 0 -2.9280 -5.6746 -2.7289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01353364 > 10.0321 > 4.84366e-05 > 1 > ZINC01353364-536 $$$$ ZINC01353523 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 9.6995 -5.8972 0.9841 C 0 0 0 0 0 0 8.3994 -6.3235 0.3260 C 0 0 0 0 0 0 7.9411 -5.6291 -0.8131 C 0 0 0 0 0 0 6.7400 -6.0061 -1.4422 C 0 0 0 0 0 0 5.9777 -7.0779 -0.9296 C 0 0 0 0 0 0 6.4442 -7.7835 0.1993 C 0 0 0 0 0 0 7.6480 -7.4103 0.8338 C 0 0 0 0 0 0 8.1197 -8.1868 2.0506 C 0 0 0 0 0 0 4.7737 -7.4834 -1.5516 N 0 0 0 0 0 0 3.7148 -6.6929 -1.7943 C 0 0 0 0 0 0 2.7500 -7.4180 -2.3502 N 0 0 0 0 0 0 3.2708 -8.7014 -2.4119 N 0 0 0 0 0 0 4.4742 -8.7500 -1.9190 N 0 0 0 0 0 0 3.6006 -4.9714 -1.3990 S 0 0 0 0 0 0 1.9703 -4.6127 -2.1421 C 0 0 0 0 0 0 1.5205 -3.1563 -2.0215 C 0 0 0 0 0 0 0.5961 -2.7611 -2.7264 O 0 0 0 0 0 0 2.1860 -2.3953 -1.1345 N 0 0 0 0 0 0 2.0151 -1.0270 -0.7904 C 0 0 0 0 0 0 0.8722 -0.2642 -1.1231 C 0 0 0 0 0 0 0.7768 1.0846 -0.7309 C 0 0 0 0 0 0 1.8109 1.7063 0.0073 C 0 0 0 0 0 0 2.9457 0.9322 0.3441 C 0 0 0 0 0 0 3.0451 -0.4164 -0.0474 C 0 0 0 0 0 0 1.7162 3.0083 0.3845 N 0 0 0 0 0 0 0.7374 3.9287 -0.1901 C 0 0 0 0 0 0 2.5823 3.6075 1.3971 C 0 0 0 0 0 0 9.5276 -5.6120 2.0222 H 0 0 0 0 0 0 10.4232 -6.7123 0.9632 H 0 0 0 0 0 0 10.1447 -5.0431 0.4732 H 0 0 0 0 0 0 8.5119 -4.8043 -1.2154 H 0 0 0 0 0 0 6.4102 -5.4709 -2.3209 H 0 0 0 0 0 0 5.8680 -8.6169 0.5765 H 0 0 0 0 0 0 8.1984 -7.5300 2.9171 H 0 0 0 0 0 0 7.4290 -8.9917 2.3037 H 0 0 0 0 0 0 9.0966 -8.6334 1.8637 H 0 0 0 0 0 0 1.2118 -5.2408 -1.6737 H 0 0 0 0 0 0 1.9938 -4.8770 -3.2002 H 0 0 0 0 0 0 2.9550 -2.8744 -0.6895 H 0 0 0 0 0 0 0.0469 -0.6897 -1.6729 H 0 0 0 0 0 0 -0.1166 1.6258 -1.0008 H 0 0 0 0 0 0 3.7647 1.3620 0.8991 H 0 0 0 0 0 0 3.9287 -0.9737 0.2260 H 0 0 0 0 0 0 -0.2509 3.7482 0.2344 H 0 0 0 0 0 0 0.9976 4.9718 -0.0058 H 0 0 0 0 0 0 0.6757 3.8033 -1.2721 H 0 0 0 0 0 0 3.5686 3.8157 0.9805 H 0 0 0 0 0 0 2.1754 4.5434 1.7821 H 0 0 0 0 0 0 2.7019 2.9384 2.2503 H 0 0 0 0 0 0 1 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 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 14 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 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 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC01353523 > 8.04389 > 7.92065e-05 > 1 > ZINC01353523-537 $$$$ ZINC01355605 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 4.0024 -3.2210 0.5588 C 0 0 0 0 0 0 4.2864 -2.1644 1.4537 C 0 0 0 0 0 0 4.6223 -2.4973 2.7750 C 0 0 0 0 0 0 4.6754 -3.8083 3.1998 C 0 0 0 0 0 0 4.3987 -4.8769 2.3327 C 0 0 0 0 0 0 4.0617 -4.5734 0.9901 C 0 0 0 0 0 0 3.7673 -5.7011 0.0059 C 0 0 0 0 0 0 5.0023 -6.1722 -0.7781 C 0 0 0 0 0 0 4.8533 -7.0256 -1.6492 O 0 0 0 0 0 0 6.1833 -5.6188 -0.4608 N 0 0 0 0 0 0 7.4503 -5.8729 -1.0214 C 0 0 0 0 0 0 8.4946 -5.1867 -0.5601 N 0 0 0 0 0 0 9.7012 -5.5262 -1.1919 C 0 0 0 0 0 0 9.5184 -6.4978 -2.1506 C 0 0 0 0 0 0 7.8597 -7.0147 -2.2936 S 0 0 0 0 0 0 10.9528 -4.8601 -0.7972 C 0 0 0 0 0 0 12.1994 -5.3273 -1.2877 C 0 0 0 0 0 0 13.4124 -4.7004 -0.9268 C 0 0 0 0 0 0 13.3710 -3.5863 -0.0604 C 0 0 0 0 0 0 12.1495 -3.1287 0.4204 C 0 0 0 0 0 0 10.9338 -3.7414 0.0711 C 0 0 0 0 0 0 12.3266 -1.9440 1.3201 C 0 0 0 0 0 0 13.8574 -1.7406 1.3262 C 0 0 0 0 0 0 14.4276 -2.7835 0.4531 N 0 0 0 0 0 0 15.7558 -2.9305 0.1929 C 0 0 0 0 0 0 16.1998 -3.8074 -0.5495 O 0 0 0 0 0 0 16.7088 -1.9654 0.8513 C 0 0 0 0 0 0 17.9371 -1.5543 0.0610 C 0 0 0 0 0 0 18.0800 -2.4925 1.2320 C 0 0 0 0 0 0 5.0225 -3.8482 4.5106 O 0 0 0 0 0 0 5.1832 -2.5098 4.9059 C 0 0 0 0 0 0 4.9344 -1.6722 3.8059 O 0 0 0 0 0 0 3.7414 -2.9878 -0.4642 H 0 0 0 0 0 0 4.2465 -1.1328 1.1362 H 0 0 0 0 0 0 4.4480 -5.8955 2.6900 H 0 0 0 0 0 0 3.3476 -6.5553 0.5385 H 0 0 0 0 0 0 3.0062 -5.3772 -0.7048 H 0 0 0 0 0 0 6.1635 -4.9254 0.2712 H 0 0 0 0 0 0 10.2619 -6.9438 -2.7913 H 0 0 0 0 0 0 12.2401 -6.1805 -1.9466 H 0 0 0 0 0 0 14.3403 -5.0877 -1.3199 H 0 0 0 0 0 0 10.0020 -3.3589 0.4612 H 0 0 0 0 0 0 11.8008 -1.0781 0.9161 H 0 0 0 0 0 0 11.9387 -2.1607 2.3160 H 0 0 0 0 0 0 14.2453 -1.8382 2.3411 H 0 0 0 0 0 0 14.1068 -0.7471 0.9505 H 0 0 0 0 0 0 16.3047 -1.2047 1.5123 H 0 0 0 0 0 0 18.0769 -1.9740 -0.9344 H 0 0 0 0 0 0 18.2819 -0.5293 0.1791 H 0 0 0 0 0 0 18.5220 -2.1067 2.1481 H 0 0 0 0 0 0 18.3148 -3.5331 1.0118 H 0 0 0 0 0 0 6.2018 -2.3532 5.2628 H 0 0 0 0 0 0 4.4808 -2.2786 5.7077 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 32 1 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 35 1 0 0 0 6 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01355605 > 38.4624 > 6.86119e-05 > 1 > ZINC01355605-538 $$$$ ZINC01355654 3D Structure written by MMmdl. 53 58 0 0 1 0 999 V2000 9.6423 -1.2606 4.6647 C 0 0 0 0 0 0 8.8121 -1.9446 3.6269 C 0 0 0 0 0 0 8.6408 -3.3003 3.4231 C 0 0 0 0 0 0 7.7527 -3.5762 2.3731 N 0 0 0 0 0 0 7.2813 -2.4773 1.7892 C 0 0 0 0 0 0 7.8896 -0.9872 2.4939 S 0 0 0 0 0 0 6.3905 -2.6238 0.7077 N 0 0 0 0 0 0 5.7961 -1.6601 -0.0083 C 0 0 0 0 0 0 5.8591 -0.4581 0.2408 O 0 0 0 0 0 0 4.9291 -2.1595 -1.1275 C 0 0 0 0 0 0 5.3045 -3.3008 -1.8930 C 0 0 0 0 0 0 4.4925 -3.7610 -2.9555 C 0 0 0 0 0 0 3.3146 -3.0516 -3.2343 C 0 0 0 0 0 0 2.9524 -1.9370 -2.5077 C 0 0 0 0 0 0 3.7401 -1.4587 -1.4494 C 0 0 0 0 0 0 1.7836 -1.4423 -2.9871 O 0 0 0 0 0 0 1.4185 -2.2828 -4.0515 C 0 0 0 0 0 0 2.3853 -3.2923 -4.1930 O 0 0 0 0 0 0 9.2458 -4.4260 4.1443 C 0 0 0 0 0 0 10.6099 -4.3905 4.5265 C 0 0 0 0 0 0 11.2005 -5.4646 5.2280 C 0 0 0 0 0 0 10.4049 -6.5875 5.5466 C 0 0 0 0 0 0 9.0680 -6.6216 5.1641 C 0 0 0 0 0 0 8.4659 -5.5611 4.4652 C 0 0 0 0 0 0 8.4108 -7.8982 5.5916 C 0 0 0 0 0 0 9.5585 -8.6614 6.2879 C 0 0 0 0 0 0 10.7447 -7.7866 6.2330 N 0 0 0 0 0 0 11.9554 -8.0939 6.7745 C 0 0 0 0 0 0 12.9184 -7.3267 6.7405 O 0 0 0 0 0 0 12.1008 -9.4358 7.4464 C 0 0 0 0 0 0 12.9733 -9.4992 8.6860 C 0 0 0 0 0 0 13.4655 -10.0977 7.3930 C 0 0 0 0 0 0 10.6714 -1.1463 4.3245 H 0 0 0 0 0 0 9.2513 -0.2674 4.8868 H 0 0 0 0 0 0 9.6514 -1.8266 5.5966 H 0 0 0 0 0 0 6.1867 -3.5708 0.4397 H 0 0 0 0 0 0 6.2256 -3.8253 -1.6833 H 0 0 0 0 0 0 4.7686 -4.6246 -3.5425 H 0 0 0 0 0 0 3.4436 -0.5783 -0.8968 H 0 0 0 0 0 0 1.3597 -1.7010 -4.9722 H 0 0 0 0 0 0 0.4463 -2.7322 -3.8460 H 0 0 0 0 0 0 11.2174 -3.5357 4.2710 H 0 0 0 0 0 0 12.2435 -5.4034 5.4996 H 0 0 0 0 0 0 7.4252 -5.6082 4.1792 H 0 0 0 0 0 0 7.5862 -7.6899 6.2742 H 0 0 0 0 0 0 8.0260 -8.4385 4.7259 H 0 0 0 0 0 0 9.7546 -9.5996 5.7670 H 0 0 0 0 0 0 9.2911 -8.8848 7.3217 H 0 0 0 0 0 0 11.2562 -10.1179 7.4336 H 0 0 0 0 0 0 13.4551 -8.5837 9.0269 H 0 0 0 0 0 0 12.6597 -10.1754 9.4784 H 0 0 0 0 0 0 13.4868 -11.1817 7.3045 H 0 0 0 0 0 0 14.2740 -9.5793 6.8792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC01355654 > 40.4563 > 7.61504e-05 > 1 > ZINC01355654-539 $$$$ ZINC01355781 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.1277 -7.3007 -3.3336 C 0 0 0 0 0 0 2.9470 -6.5954 -4.6389 C 0 0 0 0 0 0 3.1146 -5.2532 -4.9189 C 0 0 0 0 0 0 2.8957 -4.9551 -6.2716 N 0 0 0 0 0 0 2.5540 -6.0224 -6.9897 C 0 0 0 0 0 0 2.4840 -7.5086 -6.0541 S 0 0 0 0 0 0 2.2966 -5.8476 -8.3653 N 0 0 0 0 0 0 1.9459 -6.7772 -9.2648 C 0 0 0 0 0 0 1.7947 -7.9692 -9.0041 O 0 0 0 0 0 0 1.7499 -6.2330 -10.6428 C 0 0 0 0 0 0 0.6774 -6.8737 -11.5008 C 0 0 0 0 0 0 2.1328 -7.1247 -11.8069 C 0 0 0 0 0 0 3.4809 -4.1602 -4.0112 C 0 0 0 0 0 0 2.9224 -4.0844 -2.7096 C 0 0 0 0 0 0 3.2731 -3.0406 -1.8249 C 0 0 0 0 0 0 4.1873 -2.0663 -2.2650 C 0 0 0 0 0 0 4.7413 -2.1423 -3.5373 C 0 0 0 0 0 0 4.4042 -3.1731 -4.4314 C 0 0 0 0 0 0 5.7015 -1.0125 -3.7648 C 0 0 0 0 0 0 5.6290 -0.2754 -2.4114 C 0 0 0 0 0 0 4.6532 -0.9991 -1.5979 N 0 0 0 0 0 0 4.1612 -0.3717 -0.0562 S 0 0 0 0 0 0 4.8859 0.8980 0.1062 O 0 0 0 0 0 0 4.3254 -1.4773 0.8995 O 0 0 0 0 0 0 2.4191 -0.0260 -0.2886 C 0 0 0 0 0 0 1.4477 -0.8104 0.3645 C 0 0 0 0 0 0 0.0798 -0.5366 0.1617 C 0 0 0 0 0 0 -0.3085 0.5182 -0.6900 C 0 0 0 0 0 0 0.6675 1.3023 -1.3390 C 0 0 0 0 0 0 2.0359 1.0301 -1.1377 C 0 0 0 0 0 0 2.2134 -7.2617 -2.7417 H 0 0 0 0 0 0 3.3813 -8.3499 -3.4878 H 0 0 0 0 0 0 3.9320 -6.8504 -2.7510 H 0 0 0 0 0 0 2.3899 -4.9030 -8.6968 H 0 0 0 0 0 0 1.9063 -5.1639 -10.7758 H 0 0 0 0 0 0 0.1062 -7.7007 -11.0808 H 0 0 0 0 0 0 0.1180 -6.2194 -12.1659 H 0 0 0 0 0 0 2.5648 -6.6414 -12.6806 H 0 0 0 0 0 0 2.5241 -8.1178 -11.5894 H 0 0 0 0 0 0 2.2134 -4.8308 -2.3853 H 0 0 0 0 0 0 2.8522 -3.0045 -0.8316 H 0 0 0 0 0 0 4.8439 -3.2168 -5.4171 H 0 0 0 0 0 0 5.3688 -0.3855 -4.5924 H 0 0 0 0 0 0 6.7032 -1.3888 -3.9748 H 0 0 0 0 0 0 5.3210 0.7631 -2.5385 H 0 0 0 0 0 0 6.5938 -0.2776 -1.9022 H 0 0 0 0 0 0 1.7577 -1.6140 1.0169 H 0 0 0 0 0 0 -0.6703 -1.1339 0.6602 H 0 0 0 0 0 0 -1.3577 0.7278 -0.8439 H 0 0 0 0 0 0 0.3672 2.1115 -1.9891 H 0 0 0 0 0 0 2.7972 1.6209 -1.6260 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01355781 > 2.07187 > 6.88943e-05 > 1 > ZINC01355781-540 $$$$ ZINC01355811 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.9300 8.5666 4.6927 C 0 0 0 0 0 0 3.2739 8.5022 4.2707 C 0 0 0 0 0 0 3.5921 8.6752 2.9083 C 0 0 0 0 0 0 2.5628 8.9107 1.9766 C 0 0 0 0 0 0 1.2187 8.9788 2.3938 C 0 0 0 0 0 0 0.9027 8.8055 3.7567 C 0 0 0 0 0 0 2.9800 9.1105 0.2461 S 0 0 0 0 0 0 4.1746 9.9616 0.1346 O 0 0 0 0 0 0 1.7623 9.3906 -0.5294 O 0 0 0 0 0 0 3.4902 7.5207 -0.2277 N 0 0 0 0 0 0 4.8706 7.2834 -0.6472 C 0 0 0 0 0 0 5.0172 5.7576 -0.8228 C 0 0 0 0 0 0 3.6288 5.2889 -0.5022 C 0 0 0 0 0 0 2.8110 6.3643 -0.1787 C 0 0 0 0 0 0 1.4551 6.1601 0.1327 C 0 0 0 0 0 0 0.9519 4.8402 0.1247 C 0 0 0 0 0 0 1.7861 3.7359 -0.1928 C 0 0 0 0 0 0 3.1465 3.9687 -0.5148 C 0 0 0 0 0 0 1.2378 2.3710 -0.2006 C 0 0 0 0 0 0 -0.0839 1.9858 -0.1895 C 0 0 0 0 0 0 -0.2908 0.2551 -0.1978 S 0 0 0 0 0 0 1.4606 0.0988 -0.2172 C 0 0 0 0 0 0 2.1034 1.2662 -0.2179 N 0 0 0 0 0 0 2.2262 -1.0848 -0.2323 N 0 0 0 0 0 0 1.7888 -2.3514 -0.2285 C 0 0 0 0 0 0 0.6033 -2.6765 -0.2082 O 0 0 0 0 0 0 2.8813 -3.4304 -0.2504 C 0 0 0 0 0 0 2.6780 -4.5230 -1.3155 C 0 0 0 0 0 0 3.0636 -5.5654 -0.2607 C 0 0 0 0 0 0 2.7138 -4.5303 0.8135 C 0 0 0 0 0 0 1.6866 8.4349 5.7378 H 0 0 0 0 0 0 4.0594 8.3216 4.9906 H 0 0 0 0 0 0 4.6162 8.6299 2.5673 H 0 0 0 0 0 0 0.4407 9.1654 1.6675 H 0 0 0 0 0 0 -0.1260 8.8577 4.0835 H 0 0 0 0 0 0 5.5656 7.6677 0.1004 H 0 0 0 0 0 0 5.0586 7.8139 -1.5817 H 0 0 0 0 0 0 5.7381 5.3311 -0.1249 H 0 0 0 0 0 0 5.2943 5.4859 -1.8417 H 0 0 0 0 0 0 0.8038 6.9899 0.3618 H 0 0 0 0 0 0 -0.0874 4.6837 0.3684 H 0 0 0 0 0 0 3.8039 3.1513 -0.7720 H 0 0 0 0 0 0 -0.9583 2.6165 -0.1839 H 0 0 0 0 0 0 3.2217 -0.9456 -0.2469 H 0 0 0 0 0 0 3.8965 -3.0300 -0.2661 H 0 0 0 0 0 0 1.6443 -4.6265 -1.6529 H 0 0 0 0 0 0 3.3656 -4.4651 -2.1595 H 0 0 0 0 0 0 4.1257 -5.8157 -0.2795 H 0 0 0 0 0 0 2.4374 -6.4585 -0.2533 H 0 0 0 0 0 0 3.4295 -4.4780 1.6343 H 0 0 0 0 0 0 1.6920 -4.6363 1.1848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 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 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 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 30 1 0 0 0 27 28 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01355811 > 3.04609 > 8.89496e-05 > 1 > ZINC01355811-541 $$$$ ZINC01362812 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.1978 -1.0332 -3.4499 C 0 0 0 0 0 0 0.2502 -1.1137 -1.9206 C 0 0 0 0 0 0 -0.9663 -0.4472 -1.2568 C 0 0 0 0 0 0 -0.9062 -0.5239 0.2011 N 0 0 0 0 0 0 -1.3199 -1.4949 1.0638 C 0 0 0 0 0 0 -1.0939 -1.1504 2.3420 N 0 0 0 0 0 0 -0.4923 0.0801 2.3243 N 0 0 0 0 0 0 -0.3980 0.4038 1.0378 C 0 0 0 0 0 0 0.3309 1.9026 0.4532 S 0 0 0 0 0 0 0.8086 2.6515 2.0512 C 0 0 0 0 0 0 1.5154 4.0036 1.9434 C 0 0 0 0 0 0 1.7857 4.6136 2.9748 O 0 0 0 0 0 0 1.7997 4.4334 0.7033 N 0 0 0 0 0 0 2.4403 5.6139 0.2438 C 0 0 0 0 0 0 2.9284 6.6385 1.0899 C 0 0 0 0 0 0 3.5527 7.7762 0.5421 C 0 0 0 0 0 0 3.6874 7.8949 -0.8540 C 0 0 0 0 0 0 3.2037 6.8794 -1.6996 C 0 0 0 0 0 0 2.5763 5.7299 -1.1582 C 0 0 0 0 0 0 2.0775 4.6932 -1.9236 O 0 0 0 0 0 0 2.2030 4.7790 -3.3352 C 0 0 0 0 0 0 4.0696 8.8691 1.4550 C 0 0 0 0 0 0 -1.9452 -2.7958 0.7321 C 0 0 0 0 0 0 -2.3851 -3.6524 1.7673 C 0 0 0 0 0 0 -2.9750 -4.8842 1.4450 C 0 0 0 0 0 0 -3.1113 -5.2287 0.0921 C 0 0 0 0 0 0 -2.6510 -4.3242 -0.8759 C 0 0 0 0 0 0 -2.0864 -3.1428 -0.5677 N 0 0 0 0 0 0 1.0703 -1.5126 -3.8945 H 0 0 0 0 0 0 -0.6895 -1.5337 -3.8393 H 0 0 0 0 0 0 0.1775 0.0021 -3.7914 H 0 0 0 0 0 0 1.1675 -0.6404 -1.5675 H 0 0 0 0 0 0 0.3096 -2.1607 -1.6203 H 0 0 0 0 0 0 -1.9004 -0.8835 -1.6072 H 0 0 0 0 0 0 -1.0245 0.5990 -1.5567 H 0 0 0 0 0 0 -0.0822 2.7812 2.6667 H 0 0 0 0 0 0 1.4696 1.9682 2.5854 H 0 0 0 0 0 0 1.5054 3.8115 -0.0381 H 0 0 0 0 0 0 2.8341 6.5735 2.1627 H 0 0 0 0 0 0 4.1619 8.7656 -1.2833 H 0 0 0 0 0 0 3.3271 7.0087 -2.7633 H 0 0 0 0 0 0 1.6713 5.6455 -3.7309 H 0 0 0 0 0 0 3.2492 4.8247 -3.6406 H 0 0 0 0 0 0 1.7663 3.8896 -3.7894 H 0 0 0 0 0 0 3.2672 9.5655 1.6994 H 0 0 0 0 0 0 4.4519 8.4469 2.3851 H 0 0 0 0 0 0 4.8783 9.4271 0.9823 H 0 0 0 0 0 0 -2.2697 -3.3674 2.8037 H 0 0 0 0 0 0 -3.3163 -5.5522 2.2225 H 0 0 0 0 0 0 -3.5591 -6.1670 -0.2003 H 0 0 0 0 0 0 -2.7389 -4.5544 -1.9275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 M END > ZINC01362812 > -30.8569 > 9.07167e-05 > 1 > ZINC01362812-542 $$$$ ZINC01364310 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.9618 -0.3203 -1.9762 C 0 0 0 0 0 0 2.4448 0.3975 -0.7359 C 0 0 0 0 0 0 2.4055 -0.2217 0.5238 C 0 0 0 0 0 0 2.8708 0.5029 1.6320 C 0 0 0 0 0 0 3.3591 1.8066 1.4340 C 0 0 0 0 0 0 3.3664 2.3571 0.1348 C 0 0 0 0 0 0 2.9172 1.6430 -0.9198 N 0 0 0 0 0 0 3.8954 3.6639 0.0408 N 0 0 0 0 0 0 4.0391 4.4746 -1.0220 C 0 0 0 0 0 0 3.6029 4.2573 -2.1505 O 0 0 0 0 0 0 4.7754 5.7898 -0.7587 C 0 0 0 0 0 0 5.5860 5.8884 0.8775 S 0 0 0 0 0 0 7.2505 5.9992 0.3144 C 0 0 0 0 0 0 7.7187 7.0611 -0.3364 N 0 0 0 0 0 0 9.0393 6.7775 -0.5856 N 0 0 0 0 0 0 9.2696 5.5669 -0.0632 C 0 0 0 0 0 0 8.1694 5.0361 0.5232 N 0 0 0 0 0 0 7.9846 3.7446 1.1713 C 0 0 0 0 0 0 7.8138 2.6315 0.1267 C 0 0 1 0 0 0 8.7560 2.4442 -0.3916 H 0 0 0 0 0 0 7.2450 1.3206 0.6628 C 0 0 0 0 0 0 6.5777 0.6999 -0.5584 C 0 0 0 0 0 0 6.5185 1.8396 -1.5804 C 0 0 0 0 0 0 6.8467 3.0057 -0.8362 O 0 0 0 0 0 0 10.5962 4.9529 -0.1662 C 0 0 0 0 0 0 11.7375 5.3632 -0.8006 C 0 0 0 0 0 0 12.7230 4.3646 -0.5643 C 0 0 0 0 0 0 12.1134 3.4123 0.2007 C 0 0 0 0 0 0 10.8204 3.7559 0.4521 O 0 0 0 0 0 0 1.1097 -0.9595 -1.7465 H 0 0 0 0 0 0 1.6534 0.3938 -2.7410 H 0 0 0 0 0 0 2.7609 -0.9370 -2.3866 H 0 0 0 0 0 0 2.0235 -1.2254 0.6404 H 0 0 0 0 0 0 2.8550 0.0659 2.6196 H 0 0 0 0 0 0 3.7187 2.3706 2.2812 H 0 0 0 0 0 0 4.2927 4.0413 0.8848 H 0 0 0 0 0 0 5.5059 5.9342 -1.5558 H 0 0 0 0 0 0 4.0609 6.6081 -0.8437 H 0 0 0 0 0 0 8.8225 3.5424 1.8372 H 0 0 0 0 0 0 7.1064 3.7941 1.8133 H 0 0 0 0 0 0 8.0103 0.6800 1.1016 H 0 0 0 0 0 0 6.4896 1.5157 1.4249 H 0 0 0 0 0 0 5.5795 0.3353 -0.3135 H 0 0 0 0 0 0 7.1512 -0.1392 -0.9529 H 0 0 0 0 0 0 5.5419 1.9308 -2.0568 H 0 0 0 0 0 0 7.2627 1.6928 -2.3645 H 0 0 0 0 0 0 11.8378 6.2783 -1.3671 H 0 0 0 0 0 0 13.7466 4.3466 -0.9105 H 0 0 0 0 0 0 12.4376 2.4755 0.6317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 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 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 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 20 1 0 0 0 19 24 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC01364310 > 19_R_24_18_21_20 > -41.5906 > 0.000100914 > 1 > 19_R_24_18_21_20 > 19_R_24_18_21_20 > ZINC01364310-543 $$$$ ZINC01365252 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.9560 6.7467 1.4599 C 0 0 0 0 0 0 5.3710 6.7479 0.0761 C 0 0 0 0 0 0 6.0788 7.3852 -1.0562 C 0 0 0 0 0 0 7.3447 7.9973 -0.9024 C 0 0 0 0 0 0 7.9839 8.5958 -2.0059 C 0 0 0 0 0 0 7.3648 8.5883 -3.2699 C 0 0 0 0 0 0 6.1047 7.9811 -3.4313 C 0 0 0 0 0 0 5.4588 7.3782 -2.3288 C 0 0 0 0 0 0 4.1118 6.7271 -2.4881 C 0 0 0 0 0 0 3.5139 6.7684 -3.5643 O 0 0 0 0 0 0 3.6271 6.1255 -1.3688 N 0 0 0 0 0 0 4.2240 6.1802 -0.1148 N 0 0 0 0 0 0 2.3367 5.4262 -1.4001 C 0 0 0 0 0 0 2.5036 3.9060 -1.2864 C 0 0 0 0 0 0 3.3511 3.3319 -1.9691 O 0 0 0 0 0 0 1.6760 3.2837 -0.4273 N 0 0 0 0 0 0 1.5900 1.8999 -0.1174 C 0 0 0 0 0 0 1.0222 1.5441 1.1240 C 0 0 0 0 0 0 0.8894 0.1897 1.4872 C 0 0 0 0 0 0 1.3271 -0.8320 0.6185 C 0 0 0 0 0 0 1.8553 -0.4778 -0.6432 C 0 0 0 0 0 0 1.9912 0.8757 -1.0077 C 0 0 0 0 0 0 1.1539 -2.2719 1.0200 C 0 0 0 0 0 0 0.0598 -2.6505 1.4380 O 0 0 0 0 0 0 2.2235 -3.0969 0.9406 N 0 0 0 0 0 0 3.6123 -2.7170 0.6695 C 0 0 0 0 0 0 4.4643 -3.8871 1.1635 C 0 0 0 0 0 0 3.5403 -5.0906 1.0348 C 0 0 0 0 0 0 2.1464 -4.5146 1.2924 C 0 0 0 0 0 0 5.3024 6.2375 2.1692 H 0 0 0 0 0 0 6.9176 6.2336 1.4724 H 0 0 0 0 0 0 6.1041 7.7652 1.8187 H 0 0 0 0 0 0 7.8395 8.0149 0.0570 H 0 0 0 0 0 0 8.9514 9.0609 -1.8832 H 0 0 0 0 0 0 7.8551 9.0464 -4.1171 H 0 0 0 0 0 0 5.6315 7.9748 -4.4037 H 0 0 0 0 0 0 1.7673 5.6296 -2.3083 H 0 0 0 0 0 0 1.7225 5.8003 -0.5806 H 0 0 0 0 0 0 1.0916 3.8900 0.1241 H 0 0 0 0 0 0 0.6860 2.3046 1.8136 H 0 0 0 0 0 0 0.4492 -0.0705 2.4399 H 0 0 0 0 0 0 2.1483 -1.2426 -1.3473 H 0 0 0 0 0 0 2.3934 1.1066 -1.9834 H 0 0 0 0 0 0 3.7484 -2.5879 -0.4044 H 0 0 0 0 0 0 3.8932 -1.7850 1.1635 H 0 0 0 0 0 0 4.7254 -3.7353 2.2120 H 0 0 0 0 0 0 5.3926 -4.0021 0.6024 H 0 0 0 0 0 0 3.7974 -5.8988 1.7206 H 0 0 0 0 0 0 3.5922 -5.4865 0.0194 H 0 0 0 0 0 0 1.8814 -4.6045 2.3475 H 0 0 0 0 0 0 1.3808 -5.0316 0.7113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 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 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01365252 > 50.8387 > 0.000128587 > 1 > ZINC01365252-544 $$$$ ZINC01365439 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.3599 -1.9160 15.7000 C 0 0 0 0 0 0 1.5922 -0.4161 15.4223 C 0 0 1 0 0 0 2.5213 -0.0951 15.8938 H 0 0 0 0 0 0 1.7152 -0.1589 13.8982 C 0 0 0 0 0 0 0.5135 0.6805 13.5931 C 0 0 0 0 0 0 0.0934 1.1172 12.3248 C 0 0 0 0 0 0 -1.0813 1.9020 12.2228 C 0 0 0 0 0 0 -1.7981 2.2206 13.4051 C 0 0 0 0 0 0 -1.3620 1.7732 14.6717 C 0 0 0 0 0 0 -0.1857 0.9965 14.7507 C 0 0 0 0 0 0 0.4625 0.4275 15.8824 N 0 0 0 0 0 0 0.1933 0.7326 17.1818 C 0 0 0 0 0 0 -0.7389 1.4522 17.5370 O 0 0 0 0 0 0 1.0680 0.1499 18.2941 C 0 0 0 0 0 0 -1.5533 2.3835 10.9142 C 0 0 0 0 0 0 -2.5777 3.2654 10.6503 C 0 0 0 0 0 0 -2.8058 3.5612 8.9478 S 0 0 0 0 0 0 -1.4765 2.4553 8.6324 C 0 0 0 0 0 0 -0.9360 1.9371 9.7346 N 0 0 0 0 0 0 -0.9394 2.0822 7.3851 N 0 0 0 0 0 0 -1.3226 2.4856 6.1664 C 0 0 0 0 0 0 -2.2971 3.1982 5.9348 O 0 0 0 0 0 0 -0.5094 1.9177 5.0396 C 0 0 0 0 0 0 0.8878 1.7389 5.1628 C 0 0 0 0 0 0 1.6302 1.2167 4.0870 C 0 0 0 0 0 0 0.9879 0.8779 2.8807 C 0 0 0 0 0 0 -0.4085 1.0673 2.7355 C 0 0 0 0 0 0 -1.1397 1.5917 3.8195 C 0 0 0 0 0 0 -1.1169 0.7711 1.5920 O 0 0 0 0 0 0 -0.4037 0.2677 0.4723 C 0 0 0 0 0 0 0.4195 -2.2546 15.2627 H 0 0 0 0 0 0 2.1589 -2.5189 15.2675 H 0 0 0 0 0 0 1.3318 -2.1475 16.7626 H 0 0 0 0 0 0 1.7053 -1.0736 13.3041 H 0 0 0 0 0 0 2.6204 0.3999 13.6576 H 0 0 0 0 0 0 0.6624 0.8542 11.4453 H 0 0 0 0 0 0 -2.6996 2.8109 13.3538 H 0 0 0 0 0 0 -1.9387 2.0302 15.5476 H 0 0 0 0 0 0 2.1286 0.1805 18.0523 H 0 0 0 0 0 0 0.9312 0.7290 19.2076 H 0 0 0 0 0 0 0.7731 -0.8747 18.5143 H 0 0 0 0 0 0 -3.2179 3.7677 11.3575 H 0 0 0 0 0 0 -0.1704 1.4363 7.4194 H 0 0 0 0 0 0 1.4039 2.0124 6.0721 H 0 0 0 0 0 0 2.6978 1.0810 4.1828 H 0 0 0 0 0 0 1.5904 0.4811 2.0782 H 0 0 0 0 0 0 -2.2047 1.7447 3.7110 H 0 0 0 0 0 0 0.0764 -0.6847 0.7010 H 0 0 0 0 0 0 0.3476 0.9786 0.1258 H 0 0 0 0 0 0 -1.0990 0.0969 -0.3494 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 11 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 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 15 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 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 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 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 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01365439 > 2_S_11_4_1_3 > 17.1965 > 8.84322e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC01365439-545 $$$$ ZINC01365447 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.0406 3.7958 8.7203 C 0 0 0 0 0 0 -7.6955 3.0683 7.4611 C 0 0 0 0 0 0 -8.4772 2.1884 6.7376 C 0 0 0 0 0 0 -7.8336 1.7276 5.5796 N 0 0 0 0 0 0 -6.6031 2.2151 5.4403 C 0 0 0 0 0 0 -6.1298 3.3143 6.7266 S 0 0 0 0 0 0 -5.8483 1.8174 4.3191 N 0 0 0 0 0 0 -4.6125 2.2043 3.9759 C 0 0 0 0 0 0 -3.8874 2.9274 4.6558 O 0 0 0 0 0 0 -4.1067 1.6066 2.6950 C 0 0 0 0 0 0 -4.9665 1.4072 1.5903 C 0 0 0 0 0 0 -4.4649 0.8569 0.3958 C 0 0 0 0 0 0 -3.1042 0.5105 0.2913 C 0 0 0 0 0 0 -2.2263 0.7203 1.3832 C 0 0 0 0 0 0 -2.7408 1.2726 2.5727 C 0 0 0 0 0 0 -0.8825 0.4185 1.3674 O 0 0 0 0 0 0 -0.3289 -0.1167 0.1746 C 0 0 0 0 0 0 -9.8353 1.7110 7.0229 C 0 0 0 0 0 0 -10.2206 1.3766 8.3455 C 0 0 0 0 0 0 -11.5270 0.9242 8.6339 C 0 0 0 0 0 0 -12.4507 0.8078 7.5732 C 0 0 0 0 0 0 -12.0707 1.1304 6.2753 C 0 0 0 0 0 0 -10.7744 1.5817 5.9728 C 0 0 0 0 0 0 -13.2014 0.9286 5.3104 C 0 0 0 0 0 0 -14.3476 0.4248 6.2170 C 0 0 0 0 0 0 -13.8047 0.3834 7.5855 N 0 0 0 0 0 0 -14.5288 -0.0050 8.6645 C 0 0 0 0 0 0 -14.0930 -0.0371 9.8139 O 0 0 0 0 0 0 -15.9810 -0.4303 8.4453 C 0 0 0 0 0 0 -7.8238 3.1819 9.5945 H 0 0 0 0 0 0 -7.4667 4.7185 8.8093 H 0 0 0 0 0 0 -9.0977 4.0621 8.7435 H 0 0 0 0 0 0 -6.2987 1.1643 3.7021 H 0 0 0 0 0 0 -6.0095 1.6854 1.6416 H 0 0 0 0 0 0 -5.1233 0.7051 -0.4473 H 0 0 0 0 0 0 -2.7565 0.0919 -0.6405 H 0 0 0 0 0 0 -2.0731 1.4410 3.4065 H 0 0 0 0 0 0 -0.7859 -1.0732 -0.0826 H 0 0 0 0 0 0 0.7374 -0.2897 0.3194 H 0 0 0 0 0 0 -0.4400 0.5748 -0.6617 H 0 0 0 0 0 0 -9.5051 1.4562 9.1499 H 0 0 0 0 0 0 -11.7900 0.6749 9.6512 H 0 0 0 0 0 0 -10.4978 1.8284 4.9581 H 0 0 0 0 0 0 -13.4536 1.8686 4.8182 H 0 0 0 0 0 0 -12.9280 0.1943 4.5519 H 0 0 0 0 0 0 -15.2022 1.1004 6.1625 H 0 0 0 0 0 0 -14.6730 -0.5680 5.9039 H 0 0 0 0 0 0 -16.0372 -1.2861 7.7735 H 0 0 0 0 0 0 -16.4352 -0.7200 9.3932 H 0 0 0 0 0 0 -16.5669 0.3901 8.0320 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 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 36 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01365447 > 18.1775 > 8.16458e-05 > 1 > ZINC01365447-546 $$$$ ZINC01365561 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.2270 1.8829 -1.3412 C 0 0 0 0 0 0 2.9885 1.0946 -1.0623 C 0 0 0 0 0 0 1.7768 1.5452 -0.5748 C 0 0 0 0 0 0 0.8501 0.5075 -0.4008 N 0 0 0 0 0 0 1.3274 -0.6818 -0.7584 C 0 0 0 0 0 0 2.9849 -0.6305 -1.3388 S 0 0 0 0 0 0 0.4890 -1.8069 -0.6373 N 0 0 0 0 0 0 0.7569 -3.0850 -0.9376 C 0 0 0 0 0 0 1.8278 -3.4870 -1.3883 O 0 0 0 0 0 0 -0.3757 -4.0836 -0.6887 C 0 0 0 0 0 0 -1.5166 -3.3993 -0.1715 O 0 0 0 0 0 0 -2.6423 -4.1382 0.1174 C 0 0 0 0 0 0 -2.7468 -5.5402 -0.0661 C 0 0 0 0 0 0 -3.9410 -6.2138 0.2579 C 0 0 0 0 0 0 -5.0412 -5.4990 0.7671 C 0 0 0 0 0 0 -4.9457 -4.1074 0.9522 C 0 0 0 0 0 0 -3.7518 -3.4347 0.6282 C 0 0 0 0 0 0 1.3709 2.9134 -0.2327 C 0 0 0 0 0 0 0.5989 3.1546 0.9316 C 0 0 0 0 0 0 0.2009 4.4622 1.2873 C 0 0 0 0 0 0 0.5863 5.5346 0.4547 C 0 0 0 0 0 0 1.3393 5.2969 -0.6898 C 0 0 0 0 0 0 1.7431 4.0014 -1.0564 C 0 0 0 0 0 0 1.6273 6.5716 -1.4267 C 0 0 0 0 0 0 0.9325 7.6427 -0.5552 C 0 0 0 0 0 0 0.3219 6.9235 0.5758 N 0 0 0 0 0 0 -0.3770 7.5390 1.5617 C 0 0 0 0 0 0 -0.8880 6.9547 2.5153 O 0 0 0 0 0 0 -0.5433 9.0573 1.4901 C 0 0 0 0 0 0 5.1150 1.2543 -1.2705 H 0 0 0 0 0 0 4.1976 2.3089 -2.3439 H 0 0 0 0 0 0 4.3430 2.6978 -0.6260 H 0 0 0 0 0 0 -0.4385 -1.6377 -0.2781 H 0 0 0 0 0 0 -0.6164 -4.5767 -1.6317 H 0 0 0 0 0 0 -0.0243 -4.8367 0.0181 H 0 0 0 0 0 0 -1.9269 -6.1251 -0.4538 H 0 0 0 0 0 0 -4.0126 -7.2823 0.1152 H 0 0 0 0 0 0 -5.9566 -6.0170 1.0154 H 0 0 0 0 0 0 -5.7875 -3.5543 1.3430 H 0 0 0 0 0 0 -3.6863 -2.3662 0.7732 H 0 0 0 0 0 0 0.3102 2.3248 1.5604 H 0 0 0 0 0 0 -0.3865 4.6131 2.1808 H 0 0 0 0 0 0 2.3170 3.8406 -1.9564 H 0 0 0 0 0 0 2.7030 6.7368 -1.4957 H 0 0 0 0 0 0 1.2100 6.5316 -2.4335 H 0 0 0 0 0 0 1.6588 8.3740 -0.1983 H 0 0 0 0 0 0 0.1702 8.1679 -1.1321 H 0 0 0 0 0 0 0.4255 9.5550 1.5181 H 0 0 0 0 0 0 -1.0701 9.3471 0.5814 H 0 0 0 0 0 0 -1.1255 9.4124 2.3407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 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 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 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01365561 > 18.7787 > 0.000145773 > 1 > ZINC01365561-547 $$$$ ZINC01365737 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9527 1.7657 6.2522 C 0 0 0 0 0 0 -0.2008 1.4091 4.9628 C 0 0 0 0 0 0 -0.9138 1.9265 3.6967 C 0 0 0 0 0 0 -0.1953 1.5733 2.3854 C 0 0 0 0 0 0 0.8934 0.9991 2.4580 O 0 0 0 0 0 0 -0.7416 1.8758 1.1792 N 0 0 0 0 0 0 -0.0503 1.4630 -0.0539 C 0 0 0 0 0 0 -0.9580 1.8814 -1.2269 C 0 0 0 0 0 0 -2.1034 2.5623 -0.5391 C 0 0 0 0 0 0 -1.9549 2.5481 0.8465 C 0 0 0 0 0 0 -2.9370 3.1649 1.6568 C 0 0 0 0 0 0 -4.0532 3.7691 1.0372 C 0 0 0 0 0 0 -4.2019 3.7697 -0.3708 C 0 0 0 0 0 0 -3.2079 3.1608 -1.1690 C 0 0 0 0 0 0 -5.3694 4.3962 -1.0015 C 0 0 0 0 0 0 -6.6936 4.3583 -0.6099 C 0 0 0 0 0 0 -7.7215 5.2834 -1.6772 S 0 0 0 0 0 0 -6.3040 5.6793 -2.6376 C 0 0 0 0 0 0 -5.1775 5.1467 -2.1706 N 0 0 0 0 0 0 -6.2378 6.4629 -3.8092 N 0 0 0 0 0 0 -7.2467 7.0837 -4.4411 C 0 0 0 0 0 0 -8.3994 7.1437 -4.0194 O 0 0 0 0 0 0 -6.8769 7.8222 -5.6948 C 0 0 0 0 0 0 -7.5337 9.0222 -6.0329 C 0 0 0 0 0 0 -7.1817 9.6803 -7.2260 C 0 0 0 0 0 0 -6.1959 9.1059 -8.0456 C 0 0 0 0 0 0 -5.5741 7.9500 -7.7438 N 0 0 0 0 0 0 -5.9208 7.3216 -6.6027 C 0 0 0 0 0 0 -7.2974 3.6371 0.5516 C 0 0 0 0 0 0 -0.4227 1.3869 7.1267 H 0 0 0 0 0 0 -1.0511 2.8455 6.3677 H 0 0 0 0 0 0 -1.9538 1.3334 6.2598 H 0 0 0 0 0 0 -0.0839 0.3257 4.9026 H 0 0 0 0 0 0 0.8087 1.8209 5.0109 H 0 0 0 0 0 0 -0.9943 3.0112 3.7600 H 0 0 0 0 0 0 -1.9157 1.4994 3.6647 H 0 0 0 0 0 0 0.1213 0.3852 -0.0584 H 0 0 0 0 0 0 0.9208 1.9565 -0.1187 H 0 0 0 0 0 0 -0.4537 2.5680 -1.9078 H 0 0 0 0 0 0 -1.3132 1.0193 -1.7923 H 0 0 0 0 0 0 -2.8823 3.2113 2.7298 H 0 0 0 0 0 0 -4.7984 4.2507 1.6523 H 0 0 0 0 0 0 -3.2977 3.1562 -2.2457 H 0 0 0 0 0 0 -5.3160 6.5498 -4.2009 H 0 0 0 0 0 0 -8.2935 9.4378 -5.3860 H 0 0 0 0 0 0 -7.6614 10.6051 -7.5108 H 0 0 0 0 0 0 -5.9017 9.5845 -8.9681 H 0 0 0 0 0 0 -5.4063 6.3912 -6.4104 H 0 0 0 0 0 0 -7.2465 4.2452 1.4546 H 0 0 0 0 0 0 -8.3458 3.4033 0.3648 H 0 0 0 0 0 0 -6.7798 2.6966 0.7425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 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 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01365737 > 4.50853 > 8.27179e-05 > 1 > ZINC01365737-548 $$$$ ZINC01365743 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.9114 12.5062 -2.6370 C 0 0 0 0 0 0 11.5144 11.3461 -1.8336 C 0 0 0 0 0 0 10.4613 10.2961 -1.4243 C 0 0 0 0 0 0 11.0286 9.1273 -0.6044 C 0 0 0 0 0 0 12.2473 9.0861 -0.4211 O 0 0 0 0 0 0 10.2162 8.1688 -0.0885 N 0 0 0 0 0 0 10.7933 7.1007 0.7452 C 0 0 0 0 0 0 9.6130 6.2372 1.2309 C 0 0 0 0 0 0 8.4311 6.8812 0.5700 C 0 0 0 0 0 0 8.8043 7.9907 -0.1863 C 0 0 0 0 0 0 7.8158 8.7113 -0.8969 C 0 0 0 0 0 0 6.4696 8.2931 -0.8090 C 0 0 0 0 0 0 6.0975 7.1713 -0.0296 C 0 0 0 0 0 0 7.0960 6.4531 0.6654 C 0 0 0 0 0 0 4.6943 6.7505 0.0580 C 0 0 0 0 0 0 3.5596 7.5290 0.1808 C 0 0 0 0 0 0 2.1032 6.5653 0.2245 S 0 0 0 0 0 0 3.0984 5.1232 0.0928 C 0 0 0 0 0 0 4.4024 5.3795 0.0218 N 0 0 0 0 0 0 2.6735 3.7810 0.0562 N 0 0 0 0 0 0 1.4245 3.3040 0.1197 C 0 0 0 0 0 0 0.4105 3.9918 0.2267 O 0 0 0 0 0 0 1.3294 1.8328 0.0515 C 0 0 0 0 0 0 0.2370 1.0097 0.0863 C 0 0 0 0 0 0 0.7254 -0.3231 -0.0159 C 0 0 0 0 0 0 2.0843 -0.2193 -0.1061 C 0 0 0 0 0 0 2.4698 1.0865 -0.0665 O 0 0 0 0 0 0 3.4619 9.0163 0.2897 C 0 0 0 0 0 0 10.4485 12.1516 -3.5584 H 0 0 0 0 0 0 10.1519 13.0351 -2.0603 H 0 0 0 0 0 0 11.6810 13.2287 -2.9107 H 0 0 0 0 0 0 12.0047 11.7421 -0.9427 H 0 0 0 0 0 0 12.2984 10.8698 -2.4250 H 0 0 0 0 0 0 10.0043 9.8899 -2.3262 H 0 0 0 0 0 0 9.6924 10.7901 -0.8309 H 0 0 0 0 0 0 11.3413 7.5230 1.5893 H 0 0 0 0 0 0 11.4932 6.5062 0.1558 H 0 0 0 0 0 0 9.5057 6.2701 2.3157 H 0 0 0 0 0 0 9.7117 5.1977 0.9164 H 0 0 0 0 0 0 8.0286 9.5646 -1.5159 H 0 0 0 0 0 0 5.7146 8.8339 -1.3595 H 0 0 0 0 0 0 6.8347 5.5894 1.2597 H 0 0 0 0 0 0 3.3975 3.0863 -0.0305 H 0 0 0 0 0 0 -0.7879 1.3414 0.1751 H 0 0 0 0 0 0 0.1545 -1.2406 -0.0227 H 0 0 0 0 0 0 2.8869 -0.9376 -0.1992 H 0 0 0 0 0 0 3.4389 9.4767 -0.6979 H 0 0 0 0 0 0 2.5543 9.3110 0.8171 H 0 0 0 0 0 0 4.3095 9.4267 0.8394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01365743 > 27.7717 > 0.000125623 > 1 > ZINC01365743-549 $$$$ ZINC01365762 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.1033 0.8549 2.2544 C 0 0 0 0 0 0 0.7385 0.1935 2.5120 C 0 0 0 0 0 0 0.6938 -0.4294 3.9203 C 0 0 0 0 0 0 -0.3961 1.2283 2.3327 C 0 0 0 0 0 0 -0.5484 2.0527 3.2343 O 0 0 0 0 0 0 -1.1649 1.1994 1.2115 N 0 0 0 0 0 0 -0.9433 0.2842 0.0780 C 0 0 0 0 0 0 -1.9485 0.6931 -1.0213 C 0 0 0 0 0 0 -2.7314 1.7917 -0.3682 C 0 0 0 0 0 0 -2.2552 2.0599 0.9097 C 0 0 0 0 0 0 -2.8649 3.0632 1.6931 C 0 0 0 0 0 0 -3.9532 3.7812 1.1502 C 0 0 0 0 0 0 -4.4388 3.5105 -0.1555 C 0 0 0 0 0 0 -3.8133 2.4971 -0.9228 C 0 0 0 0 0 0 -5.5725 4.2755 -0.7008 C 0 0 0 0 0 0 -6.2098 5.3643 -0.1483 C 0 0 0 0 0 0 -7.5156 5.9668 -1.1332 S 0 0 0 0 0 0 -7.1549 4.6968 -2.2936 C 0 0 0 0 0 0 -6.1357 3.9165 -1.9361 N 0 0 0 0 0 0 -7.8004 4.4350 -3.5175 N 0 0 0 0 0 0 -8.8308 5.0929 -4.0656 C 0 0 0 0 0 0 -9.4545 6.0022 -3.5223 O 0 0 0 0 0 0 -9.2580 4.5716 -5.4069 C 0 0 0 0 0 0 -8.3091 4.1185 -6.3523 C 0 0 0 0 0 0 -8.7342 3.6466 -7.6085 C 0 0 0 0 0 0 -10.1040 3.6312 -7.9336 C 0 0 0 0 0 0 -11.0656 4.0980 -7.0039 C 0 0 0 0 0 0 -10.6270 4.5686 -5.7507 C 0 0 0 0 0 0 -12.4225 4.1261 -7.2392 O 0 0 0 0 0 0 -12.8934 3.6851 -8.5039 C 0 0 0 0 0 0 2.2898 1.6660 2.9604 H 0 0 0 0 0 0 2.9158 0.1352 2.3548 H 0 0 0 0 0 0 2.1573 1.2748 1.2493 H 0 0 0 0 0 0 0.6267 -0.6325 1.8137 H 0 0 0 0 0 0 -0.2800 -0.8766 4.1238 H 0 0 0 0 0 0 1.4447 -1.2118 4.0296 H 0 0 0 0 0 0 0.8797 0.3169 4.6945 H 0 0 0 0 0 0 -1.1317 -0.7443 0.3884 H 0 0 0 0 0 0 0.0811 0.3548 -0.2907 H 0 0 0 0 0 0 -1.4452 1.0697 -1.9125 H 0 0 0 0 0 0 -2.6034 -0.1311 -1.3061 H 0 0 0 0 0 0 -2.5264 3.2943 2.6920 H 0 0 0 0 0 0 -4.4151 4.5444 1.7566 H 0 0 0 0 0 0 -4.1568 2.2651 -1.9200 H 0 0 0 0 0 0 -5.9901 5.8574 0.7849 H 0 0 0 0 0 0 -7.4361 3.6601 -4.0433 H 0 0 0 0 0 0 -7.2515 4.1417 -6.1315 H 0 0 0 0 0 0 -8.0077 3.3010 -8.3297 H 0 0 0 0 0 0 -10.3912 3.2631 -8.9064 H 0 0 0 0 0 0 -11.3566 4.9326 -5.0404 H 0 0 0 0 0 0 -12.4849 4.2900 -9.3146 H 0 0 0 0 0 0 -12.6499 2.6359 -8.6761 H 0 0 0 0 0 0 -13.9786 3.7808 -8.5365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01365762 > 21.364 > 6.93345e-05 > 1 > ZINC01365762-550 $$$$ ZINC01365815 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.7868 3.1400 11.3860 C 0 0 0 0 0 0 -2.7844 2.5660 10.4376 C 0 0 0 0 0 0 -1.6009 1.9157 10.7291 C 0 0 0 0 0 0 -0.9327 1.4764 9.5770 N 0 0 0 0 0 0 -1.5666 1.8015 8.4527 C 0 0 0 0 0 0 -3.0717 2.6685 8.7175 S 0 0 0 0 0 0 -0.9877 1.4263 7.2242 N 0 0 0 0 0 0 -1.4708 1.6217 5.9899 C 0 0 0 0 0 0 -2.4923 2.2527 5.7265 O 0 0 0 0 0 0 -0.6086 1.0738 4.8900 C 0 0 0 0 0 0 0.0833 -0.1499 5.0422 C 0 0 0 0 0 0 0.8755 -0.6483 3.9908 C 0 0 0 0 0 0 0.9762 0.0633 2.7801 C 0 0 0 0 0 0 0.2752 1.2819 2.6057 C 0 0 0 0 0 0 -0.5148 1.7693 3.6653 C 0 0 0 0 0 0 0.3098 2.0392 1.4557 O 0 0 0 0 0 0 1.0800 1.5636 0.3619 C 0 0 0 0 0 0 -0.9965 1.6398 12.0378 C 0 0 0 0 0 0 -1.0186 2.6178 13.0650 C 0 0 0 0 0 0 -0.4444 2.3613 14.3300 C 0 0 0 0 0 0 0.1556 1.1084 14.5540 C 0 0 0 0 0 0 0.1868 0.1519 13.5457 C 0 0 0 0 0 0 -0.3800 0.3891 12.2815 C 0 0 0 0 0 0 0.8911 -1.0873 14.0129 C 0 0 0 0 0 0 1.2957 -0.6840 15.4459 C 0 0 0 0 0 0 0.7516 0.6546 15.6689 N 0 0 0 0 0 0 1.0005 1.4519 17.1856 S 0 0 0 0 0 0 1.8575 0.5626 17.9805 O 0 0 0 0 0 0 1.3975 2.8318 16.8798 O 0 0 0 0 0 0 -0.6659 1.4544 17.9065 C 0 0 0 0 0 0 -3.5160 4.1577 11.6668 H 0 0 0 0 0 0 -4.7790 3.1711 10.9349 H 0 0 0 0 0 0 -3.8570 2.5411 12.2944 H 0 0 0 0 0 0 -0.1036 0.9522 7.2866 H 0 0 0 0 0 0 0.0036 -0.7229 5.9549 H 0 0 0 0 0 0 1.4038 -1.5834 4.1088 H 0 0 0 0 0 0 1.5924 -0.3508 1.9970 H 0 0 0 0 0 0 -1.0571 2.6956 3.5342 H 0 0 0 0 0 0 0.7198 0.5952 0.0119 H 0 0 0 0 0 0 2.1362 1.4850 0.6226 H 0 0 0 0 0 0 0.9971 2.2652 -0.4680 H 0 0 0 0 0 0 -1.4651 3.5826 12.8783 H 0 0 0 0 0 0 -0.4558 3.1216 15.0970 H 0 0 0 0 0 0 -0.3454 -0.3658 11.5097 H 0 0 0 0 0 0 0.2124 -1.9406 14.0031 H 0 0 0 0 0 0 1.7566 -1.3052 13.3865 H 0 0 0 0 0 0 0.9047 -1.3799 16.1888 H 0 0 0 0 0 0 2.3807 -0.6520 15.5567 H 0 0 0 0 0 0 -1.0020 0.4264 18.0142 H 0 0 0 0 0 0 -0.6121 1.9342 18.8812 H 0 0 0 0 0 0 -1.3341 2.0092 17.2534 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 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 2 0 0 0 5 6 1 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 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 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 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01365815 > -42.3626 > 7.53508e-05 > 1 > ZINC01365815-551 $$$$ ZINC01365917 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -7.0583 1.4209 -0.2163 C 0 0 0 0 0 0 -7.0067 2.6442 -1.0735 C 0 0 0 0 0 0 -5.9507 3.5141 -1.2648 C 0 0 0 0 0 0 -6.2546 4.5342 -2.1773 N 0 0 0 0 0 0 -7.4973 4.4585 -2.6473 C 0 0 0 0 0 0 -8.4105 3.1003 -2.0079 S 0 0 0 0 0 0 -7.9271 5.4339 -3.5692 N 0 0 0 0 0 0 -9.1249 5.5513 -4.1639 C 0 0 0 0 0 0 -10.0655 4.7838 -3.9750 O 0 0 0 0 0 0 -9.3185 6.7250 -5.1366 C 0 0 0 0 0 0 -8.0638 7.5713 -5.3249 C 0 0 0 0 0 0 -7.8260 8.6844 -4.4896 C 0 0 0 0 0 0 -6.6579 9.4537 -4.6521 C 0 0 0 0 0 0 -5.7250 9.1168 -5.6515 C 0 0 0 0 0 0 -5.9615 8.0115 -6.4910 C 0 0 0 0 0 0 -7.1290 7.2408 -6.3300 C 0 0 0 0 0 0 -4.6142 3.4931 -0.6590 C 0 0 0 0 0 0 -4.4469 3.1754 0.7132 C 0 0 0 0 0 0 -3.1643 3.1460 1.3046 C 0 0 0 0 0 0 -2.0474 3.4428 0.5017 C 0 0 0 0 0 0 -2.2092 3.7538 -0.8435 C 0 0 0 0 0 0 -3.4773 3.7893 -1.4484 C 0 0 0 0 0 0 -0.8817 4.0208 -1.4888 C 0 0 0 0 0 0 0.0826 3.7809 -0.3086 C 0 0 0 0 0 0 -0.7517 3.4787 0.8534 N 0 0 0 0 0 0 -0.0201 3.1576 2.3893 S 0 0 0 0 0 0 -0.7019 1.9831 2.9468 O 0 0 0 0 0 0 1.4311 3.1695 2.1629 O 0 0 0 0 0 0 -0.4727 4.6272 3.3548 C 0 0 0 0 0 0 -7.7937 0.7097 -0.5935 H 0 0 0 0 0 0 -6.0928 0.9146 -0.1945 H 0 0 0 0 0 0 -7.3344 1.6754 0.8069 H 0 0 0 0 0 0 -7.2445 6.1351 -3.8162 H 0 0 0 0 0 0 -9.6425 6.3298 -6.1000 H 0 0 0 0 0 0 -10.1331 7.3505 -4.7702 H 0 0 0 0 0 0 -8.5356 8.9520 -3.7189 H 0 0 0 0 0 0 -6.4778 10.3046 -4.0107 H 0 0 0 0 0 0 -4.8297 9.7089 -5.7768 H 0 0 0 0 0 0 -5.2473 7.7558 -7.2607 H 0 0 0 0 0 0 -7.3006 6.3938 -6.9798 H 0 0 0 0 0 0 -5.3103 2.9573 1.3231 H 0 0 0 0 0 0 -3.0520 2.8919 2.3481 H 0 0 0 0 0 0 -3.5845 4.0330 -2.4954 H 0 0 0 0 0 0 -0.8339 5.0464 -1.8557 H 0 0 0 0 0 0 -0.7021 3.3316 -2.3144 H 0 0 0 0 0 0 0.7446 2.9358 -0.5035 H 0 0 0 0 0 0 0.7053 4.6538 -0.1101 H 0 0 0 0 0 0 -1.5557 4.6912 3.4171 H 0 0 0 0 0 0 -0.0462 4.5234 4.3499 H 0 0 0 0 0 0 -0.0657 5.5073 2.8637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 17 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01365917 > -39.4288 > 7.77517e-05 > 1 > ZINC01365917-552 $$$$ ZINC01366151 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 3.1274 5.0163 1.1136 C 0 0 0 0 0 0 2.0615 4.7213 2.0040 O 0 0 0 0 0 0 2.2290 5.0140 3.3395 C 0 0 0 0 0 0 3.4101 5.5666 3.8932 C 0 0 0 0 0 0 3.4889 5.8403 5.2721 C 0 0 0 0 0 0 2.3966 5.5589 6.1141 C 0 0 0 0 0 0 1.2171 4.9912 5.5794 C 0 0 0 0 0 0 1.1428 4.7379 4.1928 C 0 0 0 0 0 0 0.0326 4.6941 6.4524 C 0 0 0 0 0 0 -1.1103 4.8110 6.0152 O 0 0 0 0 0 0 0.3436 4.2352 7.6720 N 0 0 0 0 0 0 -0.5314 3.8988 8.7229 C 0 0 0 0 0 0 -0.0076 3.4529 9.8641 N 0 0 0 0 0 0 -0.9764 3.1595 10.8369 C 0 0 0 0 0 0 -2.2513 3.4054 10.3785 C 0 0 0 0 0 0 -2.2863 4.0033 8.7417 S 0 0 0 0 0 0 -0.5674 2.6569 12.1575 C 0 0 0 0 0 0 -1.4956 2.6238 13.2297 C 0 0 0 0 0 0 -1.1279 2.1388 14.5041 C 0 0 0 0 0 0 0.1923 1.6789 14.7021 C 0 0 0 0 0 0 1.1016 1.7111 13.6508 C 0 0 0 0 0 0 0.7518 2.1913 12.3770 C 0 0 0 0 0 0 2.4386 1.1807 14.0698 C 0 0 0 0 0 0 2.2161 0.8155 15.5536 C 0 0 0 0 0 0 0.8138 1.1481 15.8669 N 0 0 0 0 0 0 0.2307 0.9647 17.0834 C 0 0 0 0 0 0 -0.9458 1.2492 17.3117 O 0 0 0 0 0 0 1.0800 0.3858 18.1864 C 0 0 0 0 0 0 0.3934 -0.5271 19.1854 C 0 0 0 0 0 0 0.8033 0.8629 19.6001 C 0 0 0 0 0 0 4.0245 4.4486 1.3641 H 0 0 0 0 0 0 3.3613 6.0817 1.1109 H 0 0 0 0 0 0 2.8357 4.7408 0.1002 H 0 0 0 0 0 0 4.2674 5.7968 3.2797 H 0 0 0 0 0 0 4.3892 6.2745 5.6823 H 0 0 0 0 0 0 2.4704 5.7968 7.1657 H 0 0 0 0 0 0 0.2364 4.3228 3.7737 H 0 0 0 0 0 0 1.3223 4.1190 7.8682 H 0 0 0 0 0 0 -3.1818 3.2650 10.9048 H 0 0 0 0 0 0 -2.5044 2.9787 13.0869 H 0 0 0 0 0 0 -1.8629 2.1322 15.2949 H 0 0 0 0 0 0 1.4810 2.1997 11.5802 H 0 0 0 0 0 0 2.7071 0.3100 13.4706 H 0 0 0 0 0 0 3.2068 1.9451 13.9477 H 0 0 0 0 0 0 2.4022 -0.2478 15.7115 H 0 0 0 0 0 0 2.8953 1.3873 16.1875 H 0 0 0 0 0 0 2.1168 0.1447 17.9726 H 0 0 0 0 0 0 -0.6723 -0.7179 19.0655 H 0 0 0 0 0 0 0.9699 -1.3675 19.5659 H 0 0 0 0 0 0 1.6591 0.9695 20.2632 H 0 0 0 0 0 0 0.0089 1.5919 19.7549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01366151 > 23.6731 > 0.000115361 > 1 > ZINC01366151-553 $$$$ ZINC01366379 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 0.5966 8.4266 -0.5550 C 0 0 0 0 0 0 0.0547 7.3670 0.3492 C 0 0 0 0 0 0 -1.1883 7.3055 0.9491 C 0 0 0 0 0 0 -1.3618 6.1353 1.7029 N 0 0 0 0 0 0 -0.2875 5.3501 1.6988 C 0 0 0 0 0 0 1.0425 5.9798 0.7383 S 0 0 0 0 0 0 -0.3384 4.1446 2.4303 N 0 0 0 0 0 0 0.6210 3.2129 2.5484 C 0 0 0 0 0 0 1.7590 3.3249 2.0985 O 0 0 0 0 0 0 0.2658 2.0102 3.3738 C 0 0 0 0 0 0 1.2441 1.3784 4.1671 C 0 0 0 0 0 0 0.8872 0.2393 4.9124 C 0 0 0 0 0 0 -0.4319 -0.2357 4.8252 C 0 0 0 0 0 0 -1.3716 0.3472 4.0563 N 0 0 0 0 0 0 -1.0211 1.4341 3.3400 C 0 0 0 0 0 0 -2.2929 8.2697 0.8864 C 0 0 0 0 0 0 -2.0409 9.6629 0.9475 C 0 0 0 0 0 0 -3.0952 10.6001 0.8799 C 0 0 0 0 0 0 -4.4192 10.1252 0.7501 C 0 0 0 0 0 0 -4.6635 8.7569 0.6976 C 0 0 0 0 0 0 -3.6252 7.8118 0.7637 C 0 0 0 0 0 0 -6.1280 8.4689 0.5683 C 0 0 0 0 0 0 -6.7587 9.8785 0.5698 C 0 0 0 0 0 0 -5.6457 10.8414 0.6652 N 0 0 0 0 0 0 -5.7933 12.1947 0.6518 C 0 0 0 0 0 0 -4.8394 12.9729 0.6911 O 0 0 0 0 0 0 -7.1952 12.7444 0.5775 C 0 0 0 0 0 0 -7.4052 13.9962 -0.2536 C 0 0 0 0 0 0 -7.4576 14.0792 1.2505 C 0 0 0 0 0 0 1.0450 9.2358 0.0213 H 0 0 0 0 0 0 1.3634 8.0226 -1.2164 H 0 0 0 0 0 0 -0.1896 8.8485 -1.1818 H 0 0 0 0 0 0 -1.2077 3.9851 2.9094 H 0 0 0 0 0 0 2.2537 1.7625 4.2098 H 0 0 0 0 0 0 1.6117 -0.2643 5.5353 H 0 0 0 0 0 0 -0.7396 -1.1073 5.3839 H 0 0 0 0 0 0 -1.8034 1.8583 2.7273 H 0 0 0 0 0 0 -1.0290 10.0216 1.0589 H 0 0 0 0 0 0 -2.8652 11.6535 0.9336 H 0 0 0 0 0 0 -3.8382 6.7536 0.7198 H 0 0 0 0 0 0 -6.3281 7.9335 -0.3604 H 0 0 0 0 0 0 -6.4746 7.8645 1.4073 H 0 0 0 0 0 0 -7.4282 9.9880 1.4242 H 0 0 0 0 0 0 -7.3310 10.0378 -0.3453 H 0 0 0 0 0 0 -8.0281 12.0481 0.5946 H 0 0 0 0 0 0 -6.5416 14.4397 -0.7477 H 0 0 0 0 0 0 -8.3396 14.0736 -0.8052 H 0 0 0 0 0 0 -8.4280 14.2128 1.7237 H 0 0 0 0 0 0 -6.6300 14.5795 1.7518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 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 36 1 0 0 0 14 15 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 24 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 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 27 28 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 29 49 1 0 0 0 M END > ZINC01366379 > 8.56431 > 4.76742e-05 > 1 > ZINC01366379-554 $$$$ ZINC01366380 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -3.2125 2.9699 2.2010 C 0 0 0 0 0 0 -2.8464 2.8172 0.7600 C 0 0 0 0 0 0 -3.5845 2.2407 -0.2558 C 0 0 0 0 0 0 -2.9008 2.2396 -1.4805 N 0 0 0 0 0 0 -1.7012 2.8111 -1.4069 C 0 0 0 0 0 0 -1.2963 3.3957 0.1997 S 0 0 0 0 0 0 -0.9183 2.8838 -2.5753 N 0 0 0 0 0 0 0.3093 3.3967 -2.7211 C 0 0 0 0 0 0 0.9763 3.9007 -1.8189 O 0 0 0 0 0 0 0.8446 3.3164 -4.0942 C 0 0 0 0 0 0 2.0432 3.7314 -4.6069 C 0 0 0 0 0 0 2.0310 3.4048 -5.9921 C 0 0 0 0 0 0 0.8231 2.8121 -6.2275 C 0 0 0 0 0 0 0.0876 2.7496 -5.0828 O 0 0 0 0 0 0 -4.9287 1.6541 -0.2023 C 0 0 0 0 0 0 -5.9573 2.2691 0.5532 C 0 0 0 0 0 0 -7.2517 1.7081 0.6182 C 0 0 0 0 0 0 -7.5134 0.5119 -0.0880 C 0 0 0 0 0 0 -6.5020 -0.0835 -0.8330 C 0 0 0 0 0 0 -5.2087 0.4619 -0.9086 C 0 0 0 0 0 0 -6.9831 -1.3303 -1.5050 C 0 0 0 0 0 0 -8.4425 -1.4656 -1.0024 C 0 0 2 0 0 0 -9.0897 -1.4844 -1.8796 H 0 0 0 0 0 0 -8.7141 -0.2486 -0.1963 N 0 0 0 0 0 0 -9.9317 0.1240 0.2942 C 0 0 0 0 0 0 -10.0795 1.0644 1.0761 O 0 0 0 0 0 0 -11.1356 -0.6827 -0.1177 C 0 0 0 0 0 0 -12.5040 -0.0404 0.0291 C 0 0 0 0 0 0 -12.0773 -1.1238 0.9860 C 0 0 0 0 0 0 -8.6168 -2.7643 -0.1854 C 0 0 0 0 0 0 -2.3219 3.0243 2.8275 H 0 0 0 0 0 0 -3.7892 3.8809 2.3600 H 0 0 0 0 0 0 -3.8072 2.1240 2.5472 H 0 0 0 0 0 0 -1.3310 2.5050 -3.4121 H 0 0 0 0 0 0 2.8278 4.2125 -4.0402 H 0 0 0 0 0 0 2.8074 3.5816 -6.7227 H 0 0 0 0 0 0 0.3497 2.3978 -7.1066 H 0 0 0 0 0 0 -5.7588 3.1887 1.0824 H 0 0 0 0 0 0 -8.0070 2.2089 1.2044 H 0 0 0 0 0 0 -4.4390 -0.0205 -1.4934 H 0 0 0 0 0 0 -6.3534 -2.1772 -1.2294 H 0 0 0 0 0 0 -6.9397 -1.2049 -2.5876 H 0 0 0 0 0 0 -11.0401 -1.3516 -0.9669 H 0 0 0 0 0 0 -12.5666 0.9744 0.4197 H 0 0 0 0 0 0 -13.2488 -0.2865 -0.7246 H 0 0 0 0 0 0 -12.5313 -2.1073 0.8858 H 0 0 0 0 0 0 -11.8476 -0.8241 2.0077 H 0 0 0 0 0 0 -9.6386 -2.9111 0.1616 H 0 0 0 0 0 0 -8.3544 -3.6376 -0.7833 H 0 0 0 0 0 0 -7.9710 -2.7620 0.6939 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 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 5 6 1 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 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 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 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 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 27 28 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 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01366380 > 22_R_24_21_30_23 > 36.9529 > 6.02741e-05 > 1 > 22_R_24_21_30_23 > 22_R_24_21_30_23 > ZINC01366380-555 $$$$ ZINC01366536 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.4446 3.3946 0.9929 C 0 0 0 0 0 0 1.1779 2.7052 0.5184 C 0 0 0 0 0 0 -0.0508 3.3971 0.5872 C 0 0 0 0 0 0 -1.2346 2.7758 0.1491 C 0 0 0 0 0 0 -2.5364 3.4397 0.1814 C 0 0 0 0 0 0 -3.6614 2.8547 -0.2888 C 0 0 0 0 0 0 -3.6159 1.4678 -0.7898 C 0 0 0 0 0 0 -4.5962 0.8332 -1.1663 O 0 0 0 0 0 0 -2.4043 0.8799 -0.8093 N 0 0 0 0 0 0 -2.3742 -0.0646 -1.1559 H 0 0 0 0 0 0 -1.1963 1.4695 -0.3661 C 0 0 0 0 0 0 0.0232 0.7693 -0.4366 C 0 0 0 0 0 0 1.2148 1.3840 0.0061 C 0 0 0 0 0 0 2.5227 0.6172 -0.0790 C 0 0 0 0 0 0 -5.0067 3.5781 -0.2368 C 0 0 0 0 0 0 -5.4433 4.1110 -1.5494 N 0 0 0 0 0 0 -6.4669 3.2855 -2.2379 C 0 0 0 0 0 0 -6.0084 2.7437 -3.6131 C 0 0 0 0 0 0 -7.0681 1.8009 -4.2057 C 0 0 0 0 0 0 -8.4351 2.4988 -4.3115 C 0 0 0 0 0 0 -8.8924 3.0497 -2.9497 C 0 0 0 0 0 0 -7.8373 3.9915 -2.3448 C 0 0 0 0 0 0 -4.9748 5.2781 -2.0813 C 0 0 0 0 0 0 -5.3300 5.7193 -3.1751 O 0 0 0 0 0 0 -3.9345 6.0540 -1.3214 C 0 0 0 0 0 0 -2.6087 6.1163 -1.8154 C 0 0 0 0 0 0 -1.6376 6.8235 -1.1878 N 0 0 0 0 0 0 -2.0132 7.5069 -0.0826 C 0 0 0 0 0 0 -3.3411 7.4741 0.3989 C 0 0 0 0 0 0 -4.3057 6.7500 -0.2137 N 0 0 0 0 0 0 3.1673 3.4673 0.1799 H 0 0 0 0 0 0 2.2401 4.4053 1.3472 H 0 0 0 0 0 0 2.8985 2.8386 1.8133 H 0 0 0 0 0 0 -0.0870 4.4072 0.9689 H 0 0 0 0 0 0 -2.5677 4.4383 0.5900 H 0 0 0 0 0 0 0.0481 -0.2358 -0.8315 H 0 0 0 0 0 0 3.2300 1.1394 -0.7236 H 0 0 0 0 0 0 2.9681 0.5102 0.9103 H 0 0 0 0 0 0 2.3745 -0.3826 -0.4877 H 0 0 0 0 0 0 -5.7451 2.8959 0.1862 H 0 0 0 0 0 0 -4.9656 4.3749 0.5043 H 0 0 0 0 0 0 -6.6486 2.3942 -1.6376 H 0 0 0 0 0 0 -5.8319 3.5545 -4.3195 H 0 0 0 0 0 0 -5.0626 2.2107 -3.5120 H 0 0 0 0 0 0 -7.1554 0.9107 -3.5808 H 0 0 0 0 0 0 -6.7488 1.4557 -5.1896 H 0 0 0 0 0 0 -9.1790 1.8021 -4.6995 H 0 0 0 0 0 0 -8.3724 3.3152 -5.0326 H 0 0 0 0 0 0 -9.0800 2.2214 -2.2651 H 0 0 0 0 0 0 -9.8402 3.5773 -3.0614 H 0 0 0 0 0 0 -8.1656 4.3242 -1.3594 H 0 0 0 0 0 0 -7.7644 4.8859 -2.9646 H 0 0 0 0 0 0 -2.3212 5.5829 -2.7102 H 0 0 0 0 0 0 -1.2522 8.0848 0.4209 H 0 0 0 0 0 0 -3.6272 8.0283 1.2807 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 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 15 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 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 M END > ZINC01366536 > 66.0035 > 0.000104199 > 1 > ZINC01366536-556 $$$$ ZINC01366719 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5164 0.3728 3.9925 C 0 0 0 0 0 0 0.9256 0.4714 2.5603 C 0 0 0 0 0 0 0.4628 -0.9491 2.1709 C 0 0 0 0 0 0 2.0881 0.9484 1.6551 C 0 0 0 0 0 0 -0.3056 1.4416 2.5901 C 0 0 0 0 0 0 -0.8563 1.5945 3.6815 O 0 0 0 0 0 0 -0.7728 2.0723 1.4722 N 0 0 0 0 0 0 -0.3817 1.7776 0.0808 C 0 0 0 0 0 0 -1.4418 2.4334 -0.8287 C 0 0 0 0 0 0 -2.2244 3.2706 0.1333 C 0 0 0 0 0 0 -1.8232 3.0360 1.4436 C 0 0 0 0 0 0 -2.4361 3.7444 2.5007 C 0 0 0 0 0 0 -3.4613 4.6677 2.1992 C 0 0 0 0 0 0 -3.8750 4.8986 0.8623 C 0 0 0 0 0 0 -3.2417 4.1867 -0.1849 C 0 0 0 0 0 0 -4.9510 5.8588 0.5741 C 0 0 0 0 0 0 -5.8478 6.4195 1.4556 C 0 0 0 0 0 0 -6.9620 7.5199 0.6903 S 0 0 0 0 0 0 -6.1638 7.1797 -0.8388 C 0 0 0 0 0 0 -5.1555 6.3145 -0.7379 N 0 0 0 0 0 0 -6.4619 7.7139 -2.1073 N 0 0 0 0 0 0 -7.4236 8.5888 -2.4302 C 0 0 0 0 0 0 -8.2891 8.9998 -1.6599 O 0 0 0 0 0 0 -7.4442 8.9855 -3.8793 C 0 0 0 0 0 0 -6.2456 9.1600 -4.6096 C 0 0 0 0 0 0 -6.2830 9.5457 -5.9648 C 0 0 0 0 0 0 -7.5221 9.7732 -6.6132 C 0 0 0 0 0 0 -8.7116 9.6138 -5.8764 C 0 0 0 0 0 0 -8.6761 9.2302 -4.5218 C 0 0 0 0 0 0 -7.6512 10.1505 -7.9318 O 0 0 0 0 0 0 -6.4685 10.3406 -8.6941 C 0 0 0 0 0 0 0.7939 -0.0273 4.7062 H 0 0 0 0 0 0 2.3855 -0.2844 4.0315 H 0 0 0 0 0 0 1.8290 1.3504 4.3630 H 0 0 0 0 0 0 0.1138 -1.0121 1.1422 H 0 0 0 0 0 0 1.2727 -1.6714 2.2774 H 0 0 0 0 0 0 -0.3558 -1.2854 2.8098 H 0 0 0 0 0 0 2.2029 2.0331 1.6818 H 0 0 0 0 0 0 3.0420 0.5240 1.9698 H 0 0 0 0 0 0 1.9629 0.6376 0.6190 H 0 0 0 0 0 0 -0.3026 0.7137 -0.1315 H 0 0 0 0 0 0 0.5784 2.2510 -0.1217 H 0 0 0 0 0 0 -0.9956 3.0424 -1.6157 H 0 0 0 0 0 0 -2.0977 1.6903 -1.2836 H 0 0 0 0 0 0 -2.1404 3.6054 3.5299 H 0 0 0 0 0 0 -3.9230 5.2067 3.0119 H 0 0 0 0 0 0 -3.5342 4.3394 -1.2134 H 0 0 0 0 0 0 -5.9273 6.2464 2.5169 H 0 0 0 0 0 0 -5.8722 7.4016 -2.8587 H 0 0 0 0 0 0 -5.2851 9.0151 -4.1368 H 0 0 0 0 0 0 -5.3451 9.6672 -6.4845 H 0 0 0 0 0 0 -9.6626 9.7930 -6.3566 H 0 0 0 0 0 0 -9.6013 9.1221 -3.9724 H 0 0 0 0 0 0 -5.8447 11.1296 -8.2719 H 0 0 0 0 0 0 -5.8887 9.4195 -8.7666 H 0 0 0 0 0 0 -6.7380 10.6405 -9.7067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01366719 > 36.9043 > 0.000126476 > 1 > ZINC01366719-557 $$$$ ZINC01366754 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.5731 9.5745 -1.2036 C 0 0 0 0 0 0 3.6424 8.1603 -1.6822 C 0 0 0 0 0 0 4.7542 7.3483 -1.7988 C 0 0 0 0 0 0 4.4315 6.0594 -2.2479 N 0 0 0 0 0 0 3.1315 5.9016 -2.4847 C 0 0 0 0 0 0 2.1759 7.3396 -2.1588 S 0 0 0 0 0 0 2.6800 4.6522 -2.9521 N 0 0 0 0 0 0 1.4279 4.2763 -3.2389 C 0 0 0 0 0 0 0.4331 4.9914 -3.1302 O 0 0 0 0 0 0 1.3027 2.8848 -3.7146 C 0 0 0 0 0 0 0.1990 2.1707 -4.0938 C 0 0 0 0 0 0 0.6569 0.8746 -4.4625 C 0 0 0 0 0 0 2.0107 0.8891 -4.2817 C 0 0 0 0 0 0 2.4213 2.1053 -3.8263 O 0 0 0 0 0 0 6.1596 7.6616 -1.5156 C 0 0 0 0 0 0 6.7100 8.9139 -1.8854 C 0 0 0 0 0 0 8.0587 9.2293 -1.6098 C 0 0 0 0 0 0 8.8605 8.2726 -0.9480 C 0 0 0 0 0 0 8.3200 7.0389 -0.6017 C 0 0 0 0 0 0 6.9803 6.7084 -0.8695 C 0 0 0 0 0 0 9.3406 6.1703 0.0635 C 0 0 0 0 0 0 10.6350 6.9970 -0.0866 C 0 0 0 0 0 0 10.2345 8.3306 -0.5730 N 0 0 0 0 0 0 11.0002 9.4612 -0.5440 C 0 0 0 0 0 0 10.5006 10.5706 -0.7379 O 0 0 0 0 0 0 12.5368 9.4325 -0.2354 C 0 0 0 0 0 0 13.1843 10.7188 -0.8150 C 0 0 0 0 0 0 12.7641 9.4678 1.2913 C 0 0 0 0 0 0 13.2932 8.2478 -0.8854 C 0 0 0 0 0 0 3.7597 10.2702 -2.0216 H 0 0 0 0 0 0 2.5899 9.8002 -0.7902 H 0 0 0 0 0 0 4.3096 9.7613 -0.4215 H 0 0 0 0 0 0 3.3859 3.9478 -3.0926 H 0 0 0 0 0 0 -0.8134 2.5493 -4.1006 H 0 0 0 0 0 0 0.0698 0.0386 -4.8152 H 0 0 0 0 0 0 2.7939 0.1573 -4.4220 H 0 0 0 0 0 0 6.0973 9.6396 -2.3984 H 0 0 0 0 0 0 8.4484 10.1883 -1.9170 H 0 0 0 0 0 0 6.5814 5.7451 -0.5868 H 0 0 0 0 0 0 9.0723 6.0283 1.1110 H 0 0 0 0 0 0 9.4108 5.1955 -0.4203 H 0 0 0 0 0 0 11.1820 7.0242 0.8533 H 0 0 0 0 0 0 11.2562 6.5195 -0.8436 H 0 0 0 0 0 0 12.7710 11.6232 -0.3648 H 0 0 0 0 0 0 14.2598 10.7497 -0.6390 H 0 0 0 0 0 0 13.0271 10.7934 -1.8922 H 0 0 0 0 0 0 12.4266 8.5608 1.7888 H 0 0 0 0 0 0 13.8210 9.5884 1.5305 H 0 0 0 0 0 0 12.2319 10.3035 1.7493 H 0 0 0 0 0 0 12.8942 8.0051 -1.8715 H 0 0 0 0 0 0 14.3513 8.4735 -1.0218 H 0 0 0 0 0 0 13.2676 7.3501 -0.2696 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 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 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 15 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 23 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 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 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 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01366754 > 41.0484 > 5.97608e-05 > 1 > ZINC01366754-558 $$$$ ZINC01366880 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.5588 -2.9360 8.0516 C 0 0 0 0 0 0 -3.1387 -2.5387 7.6453 C 0 0 0 0 0 0 -3.1463 -2.2061 6.2647 O 0 0 0 0 0 0 -1.9669 -1.7968 5.6822 C 0 0 0 0 0 0 -0.7252 -1.7128 6.3640 C 0 0 0 0 0 0 0.4348 -1.2810 5.6898 C 0 0 0 0 0 0 0.3600 -0.9319 4.3283 C 0 0 0 0 0 0 -0.8639 -1.0166 3.6432 C 0 0 0 0 0 0 -2.0227 -1.4440 4.3182 C 0 0 0 0 0 0 -0.8644 -0.6292 2.2335 C 0 0 0 0 0 0 0.2456 -0.1816 1.6036 C 0 0 0 0 0 0 1.5336 -0.1400 2.3209 C 0 0 0 0 0 0 2.6028 0.1748 1.8086 O 0 0 0 0 0 0 1.5045 -0.4936 3.6204 N 0 0 0 0 0 0 2.3845 -0.4583 4.1085 H 0 0 0 0 0 0 0.2099 0.2123 0.1274 C 0 0 0 0 0 0 0.2778 1.6750 -0.1010 N 0 0 0 0 0 0 1.6047 2.1580 -0.5633 C 0 0 0 0 0 0 2.2759 3.1898 0.3731 C 0 0 0 0 0 0 2.9336 4.2143 -0.5531 C 0 0 0 0 0 0 2.0406 4.2438 -1.7910 C 0 0 0 0 0 0 1.5772 2.7956 -1.9714 C 0 0 0 0 0 0 -0.7917 2.5100 0.0573 C 0 0 0 0 0 0 -0.7405 3.7258 -0.1324 O 0 0 0 0 0 0 -2.0946 1.9336 0.5388 C 0 0 0 0 0 0 -2.5535 2.2396 1.8430 C 0 0 0 0 0 0 -3.7325 1.7729 2.3210 N 0 0 0 0 0 0 -4.4731 1.0296 1.4674 C 0 0 0 0 0 0 -4.0356 0.7451 0.1544 C 0 0 0 0 0 0 -2.8482 1.1918 -0.3162 N 0 0 0 0 0 0 -4.6039 -3.2009 9.1079 H 0 0 0 0 0 0 -5.2565 -2.1158 7.8809 H 0 0 0 0 0 0 -4.9036 -3.7943 7.4747 H 0 0 0 0 0 0 -2.4575 -3.3700 7.8332 H 0 0 0 0 0 0 -2.8122 -1.6852 8.2415 H 0 0 0 0 0 0 -0.6363 -1.9732 7.4074 H 0 0 0 0 0 0 1.3713 -1.2208 6.2246 H 0 0 0 0 0 0 -2.9661 -1.4990 3.7950 H 0 0 0 0 0 0 -1.8033 -0.6986 1.7049 H 0 0 0 0 0 0 -0.6807 -0.2013 -0.3440 H 0 0 0 0 0 0 1.0194 -0.3135 -0.3798 H 0 0 0 0 0 0 2.3054 1.3251 -0.6270 H 0 0 0 0 0 0 1.5522 3.6994 1.0086 H 0 0 0 0 0 0 3.0029 2.7255 1.0405 H 0 0 0 0 0 0 3.9318 3.8716 -0.8293 H 0 0 0 0 0 0 3.0363 5.1948 -0.0868 H 0 0 0 0 0 0 2.5535 4.6333 -2.6709 H 0 0 0 0 0 0 1.1783 4.8854 -1.6031 H 0 0 0 0 0 0 2.2776 2.2688 -2.6211 H 0 0 0 0 0 0 0.6016 2.7449 -2.4567 H 0 0 0 0 0 0 -1.9647 2.8502 2.5127 H 0 0 0 0 0 0 -5.4206 0.6603 1.8315 H 0 0 0 0 0 0 -4.6398 0.1533 -0.5175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 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 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC01366880 > 76.8079 > 0.000124358 > 1 > ZINC01366880-559 $$$$ ZINC01366880 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.8372 -3.8358 7.3884 C 0 0 0 0 0 0 -3.5707 -2.9889 7.2548 C 0 0 0 0 0 0 -3.3287 -2.7643 5.8735 O 0 0 0 0 0 0 -2.2362 -2.0077 5.5161 C 0 0 0 0 0 0 -1.3140 -1.4473 6.4331 C 0 0 0 0 0 0 -0.2257 -0.6842 5.9674 C 0 0 0 0 0 0 -0.0286 -0.4558 4.5934 C 0 0 0 0 0 0 -0.9535 -1.0210 3.6814 C 0 0 0 0 0 0 -2.0427 -1.7888 4.1397 C 0 0 0 0 0 0 -0.7725 -0.7929 2.3061 C 0 0 0 0 0 0 0.3063 0.0081 1.8809 C 0 0 0 0 0 0 1.1879 0.5045 2.8650 C 0 0 0 0 0 0 2.2528 1.2646 2.4985 O 0 0 0 0 0 0 1.0199 0.2808 4.1768 N 0 0 0 0 0 0 2.3110 1.3888 1.5669 H 0 0 0 0 0 0 0.4838 0.3091 0.3915 C 0 0 0 0 0 0 0.4565 1.7306 -0.0356 N 0 0 0 0 0 0 1.4704 2.0304 -1.0779 C 0 0 0 0 0 0 2.7258 2.7435 -0.5295 C 0 0 0 0 0 0 3.1282 3.7459 -1.6120 C 0 0 0 0 0 0 1.8076 4.1644 -2.2536 C 0 0 0 0 0 0 0.9577 2.8909 -2.2588 C 0 0 0 0 0 0 -0.3147 2.7052 0.5335 C 0 0 0 0 0 0 -0.0670 3.9069 0.4283 O 0 0 0 0 0 0 -1.5509 2.2919 1.2853 C 0 0 0 0 0 0 -1.7611 2.7618 2.6050 C 0 0 0 0 0 0 -2.8653 2.4357 3.3191 N 0 0 0 0 0 0 -3.7755 1.6562 2.6931 C 0 0 0 0 0 0 -3.5859 1.2070 1.3668 C 0 0 0 0 0 0 -2.4776 1.5197 0.6550 N 0 0 0 0 0 0 -5.0652 -4.0357 8.4353 H 0 0 0 0 0 0 -5.6947 -3.3257 6.9492 H 0 0 0 0 0 0 -4.7207 -4.7934 6.8808 H 0 0 0 0 0 0 -2.7290 -3.5141 7.7090 H 0 0 0 0 0 0 -3.7068 -2.0408 7.7775 H 0 0 0 0 0 0 -1.4188 -1.5863 7.4980 H 0 0 0 0 0 0 0.4752 -0.2550 6.6660 H 0 0 0 0 0 0 -2.7452 -2.2152 3.4401 H 0 0 0 0 0 0 -1.4717 -1.1991 1.5904 H 0 0 0 0 0 0 -0.2893 -0.2107 -0.1765 H 0 0 0 0 0 0 1.4215 -0.1725 0.1110 H 0 0 0 0 0 0 1.8028 1.1008 -1.5426 H 0 0 0 0 0 0 2.5033 3.2964 0.3844 H 0 0 0 0 0 0 3.5346 2.0494 -0.2972 H 0 0 0 0 0 0 3.7591 3.2562 -2.3552 H 0 0 0 0 0 0 3.6852 4.5939 -1.2113 H 0 0 0 0 0 0 1.9387 4.5864 -3.2506 H 0 0 0 0 0 0 1.3271 4.9257 -1.6367 H 0 0 0 0 0 0 1.1211 2.3556 -3.1955 H 0 0 0 0 0 0 -0.1083 3.1186 -2.2183 H 0 0 0 0 0 0 -1.0324 3.3903 3.0969 H 0 0 0 0 0 0 -4.6621 1.3913 3.2502 H 0 0 0 0 0 0 -4.3257 0.5896 0.8789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC01366880 > 32.2061 > 8.76782e-05 > 1 > ZINC01366880-560 $$$$ ZINC01367800 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.8723 0.4794 1.2726 C 0 0 0 0 0 0 1.1214 1.2851 0.2029 C 0 0 0 0 0 0 -0.3560 0.8806 0.0561 C 0 0 2 0 0 0 -0.4089 -0.1912 -0.1423 H 0 0 0 0 0 0 -1.0417 1.6064 -1.1086 C 0 0 0 0 0 0 -1.0804 1.1730 1.2948 N 0 0 1 0 0 0 -2.1331 0.0082 1.9900 S 0 0 0 0 0 0 -2.7753 0.6562 3.1413 O 0 0 0 0 0 0 -2.9261 -0.5794 0.9009 O 0 0 0 0 0 0 -0.9925 -1.2247 2.6125 C 0 0 0 0 0 0 -0.6912 -2.3584 1.8299 C 0 0 0 0 0 0 0.2222 -3.3175 2.3151 C 0 0 0 0 0 0 0.8181 -3.1354 3.5802 C 0 0 0 0 0 0 0.5136 -2.0037 4.3644 C 0 0 0 0 0 0 -0.3988 -1.0438 3.8787 C 0 0 0 0 0 0 1.9749 -4.3570 4.1972 S 0 0 0 0 0 0 2.5683 -5.0540 3.0473 O 0 0 0 0 0 0 2.8231 -3.7204 5.2150 O 0 0 0 0 0 0 0.9389 -5.4787 5.0088 N 0 0 1 0 0 0 0.3746 -5.0918 6.3169 C 0 0 0 0 0 0 -0.0979 -6.3215 7.1093 C 0 0 0 0 0 0 -1.0621 -7.1809 6.2854 C 0 0 0 0 0 0 -0.3779 -7.6027 4.9758 C 0 0 2 0 0 0 0.5108 -8.1775 5.2429 H 0 0 0 0 0 0 0.1000 -6.3713 4.1827 C 0 0 0 0 0 0 -1.2661 -8.5058 4.1295 C 0 0 0 0 0 0 -2.5286 -8.0596 3.6779 C 0 0 0 0 0 0 -3.3408 -8.8999 2.8920 C 0 0 0 0 0 0 -2.8968 -10.1915 2.5512 C 0 0 0 0 0 0 -1.6398 -10.6421 2.9968 C 0 0 0 0 0 0 -0.8272 -9.8024 3.7830 C 0 0 0 0 0 0 2.9271 0.7550 1.2924 H 0 0 0 0 0 0 1.4712 0.6584 2.2697 H 0 0 0 0 0 0 1.8169 -0.5912 1.0733 H 0 0 0 0 0 0 1.6252 1.1376 -0.7539 H 0 0 0 0 0 0 1.2017 2.3516 0.4196 H 0 0 0 0 0 0 -2.0829 1.2943 -1.2040 H 0 0 0 0 0 0 -1.0325 2.6879 -0.9690 H 0 0 0 0 0 0 -0.5482 1.3880 -2.0560 H 0 0 0 0 0 0 -0.5535 1.6828 2.0003 H 0 0 0 0 0 0 -1.1587 -2.4813 0.8631 H 0 0 0 0 0 0 0.4713 -4.1900 1.7277 H 0 0 0 0 0 0 0.9829 -1.8809 5.3303 H 0 0 0 0 0 0 -0.6470 -0.1711 4.4661 H 0 0 0 0 0 0 1.1280 -4.5573 6.8978 H 0 0 0 0 0 0 -0.4516 -4.3976 6.1588 H 0 0 0 0 0 0 -0.5780 -6.0043 8.0357 H 0 0 0 0 0 0 0.7674 -6.9183 7.4021 H 0 0 0 0 0 0 -1.9737 -6.6189 6.0823 H 0 0 0 0 0 0 -1.3551 -8.0630 6.8558 H 0 0 0 0 0 0 -0.7483 -5.8033 3.8007 H 0 0 0 0 0 0 0.6692 -6.7063 3.3142 H 0 0 0 0 0 0 -2.8831 -7.0711 3.9307 H 0 0 0 0 0 0 -4.3055 -8.5536 2.5500 H 0 0 0 0 0 0 -3.5197 -10.8363 1.9480 H 0 0 0 0 0 0 -1.2977 -11.6330 2.7349 H 0 0 0 0 0 0 0.1362 -10.1613 4.1161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01367800 > 3_S_6_2_5_4 > 23_S_25_26_22_24 > -10.9179 > 8.51264e-05 > 1 > 3_S_6_2_5_4 > 6_S_7_3_40 > 19_S_16_25_20 > 23_S_25_26_22_24 > 3_S_6_2_5_4 > 6_S_7_3_40 > 19_S_16_25_20 > 23_S_25_26_22_24 > ZINC01367800-561 $$$$ ZINC01368322 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.3240 1.1170 -4.2569 C 0 0 0 0 0 0 -7.5485 0.1492 -3.3520 C 0 0 1 0 0 0 -7.2976 0.6893 -2.4383 H 0 0 0 0 0 0 -8.4038 -1.0653 -2.9370 C 0 0 0 0 0 0 -7.5201 -2.1708 -2.3616 C 0 0 0 0 0 0 -6.5253 -2.6802 -3.4176 C 0 0 0 0 0 0 -6.1247 -1.6342 -4.4910 C 0 0 2 0 0 0 -5.0729 -1.8067 -4.7230 H 0 0 0 0 0 0 -6.2724 -0.2414 -4.0053 N 0 0 0 0 0 0 -4.8400 0.6687 -3.6310 S 0 0 0 0 0 0 -5.2448 2.0612 -3.3873 O 0 0 0 0 0 0 -3.8242 0.3457 -4.6439 O 0 0 0 0 0 0 -4.3293 -0.0506 -2.0709 C 0 0 0 0 0 0 -3.4541 -1.1564 -2.0679 C 0 0 0 0 0 0 -3.0667 -1.7358 -0.8417 C 0 0 0 0 0 0 -3.5575 -1.2023 0.3670 C 0 0 0 0 0 0 -4.4216 -0.0880 0.3664 C 0 0 0 0 0 0 -4.8091 0.4911 -0.8603 C 0 0 0 0 0 0 -3.0444 -1.9406 1.9154 S 0 0 0 0 0 0 -3.3845 -3.3687 1.8916 O 0 0 0 0 0 0 -3.4789 -1.0738 3.0198 O 0 0 0 0 0 0 -1.3396 -1.8395 1.8300 N 0 0 1 0 0 0 -0.6985 -0.5330 1.9213 C 0 0 0 0 0 0 0.7080 -0.6599 2.4649 C 0 0 0 0 0 0 0.9349 -0.6062 3.8560 C 0 0 0 0 0 0 2.2415 -0.7420 4.3642 C 0 0 0 0 0 0 3.3233 -0.9375 3.4837 C 0 0 0 0 0 0 3.0980 -1.0006 2.0948 C 0 0 0 0 0 0 1.7915 -0.8649 1.5858 C 0 0 0 0 0 0 -6.8628 -1.8088 -5.8299 C 0 0 0 0 0 0 -8.5975 0.6489 -5.2024 H 0 0 0 0 0 0 -9.2406 1.4576 -3.7751 H 0 0 0 0 0 0 -7.7287 2.0010 -4.4887 H 0 0 0 0 0 0 -8.9775 -1.4517 -3.7790 H 0 0 0 0 0 0 -9.1415 -0.7549 -2.1959 H 0 0 0 0 0 0 -8.1259 -2.9954 -1.9848 H 0 0 0 0 0 0 -6.9718 -1.7753 -1.5057 H 0 0 0 0 0 0 -6.9407 -3.5593 -3.9122 H 0 0 0 0 0 0 -5.6329 -3.0400 -2.9042 H 0 0 0 0 0 0 -3.0911 -1.5524 -3.0055 H 0 0 0 0 0 0 -2.4000 -2.5861 -0.8149 H 0 0 0 0 0 0 -4.7824 0.3138 1.3027 H 0 0 0 0 0 0 -5.4709 1.3452 -0.8825 H 0 0 0 0 0 0 -0.9037 -2.5258 2.4436 H 0 0 0 0 0 0 -0.6896 -0.0600 0.9385 H 0 0 0 0 0 0 -1.2736 0.1205 2.5796 H 0 0 0 0 0 0 0.1080 -0.4617 4.5373 H 0 0 0 0 0 0 2.4140 -0.6979 5.4300 H 0 0 0 0 0 0 4.3254 -1.0423 3.8739 H 0 0 0 0 0 0 3.9276 -1.1556 1.4200 H 0 0 0 0 0 0 1.6239 -0.9218 0.5198 H 0 0 0 0 0 0 -6.5194 -1.0710 -6.5561 H 0 0 0 0 0 0 -6.6722 -2.7941 -6.2556 H 0 0 0 0 0 0 -7.9408 -1.6961 -5.7350 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 9 10 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01368322 > 2_S_9_4_1_3 > 7_R_9_6_30_8 > -9.4363 > 8.57063e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_30_8 > 22_R_19_23_44 > 2_S_9_4_1_3 > 7_R_9_6_30_8 > 22_R_19_23_44 > ZINC01368322-562 $$$$ ZINC01379090 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2664 -4.1908 1.0480 C 0 0 0 0 0 0 -2.3365 -2.7640 0.5938 C 0 0 0 0 0 0 -3.4487 -2.0785 0.1517 C 0 0 0 0 0 0 -3.0467 -0.4340 -0.3027 S 0 0 0 0 0 0 -1.3803 -0.7515 0.1661 C 0 0 0 0 0 0 -1.1677 -1.9918 0.6023 N 0 0 0 0 0 0 -0.2882 0.1357 0.1160 N 0 0 0 0 0 0 -0.2902 1.4239 -0.2515 C 0 0 0 0 0 0 -1.2993 2.0782 -0.5085 O 0 0 0 0 0 0 1.0607 2.0816 -0.2340 C 0 0 0 0 0 0 2.2248 1.3776 -0.6208 C 0 0 0 0 0 0 3.4823 2.0142 -0.6114 C 0 0 0 0 0 0 3.5976 3.3719 -0.2231 C 0 0 0 0 0 0 2.4327 4.0724 0.1450 C 0 0 0 0 0 0 1.1751 3.4386 0.1348 C 0 0 0 0 0 0 4.7840 4.0707 -0.1837 O 0 0 0 0 0 0 5.9735 3.3952 -0.5646 C 0 0 0 0 0 0 -4.8507 -2.5194 -0.0273 C 0 0 0 0 0 0 -5.1032 -3.7201 -0.0995 O 0 0 0 0 0 0 -5.7795 -1.5463 -0.0299 N 0 0 0 0 0 0 -7.1907 -1.6281 -0.1845 C 0 0 0 0 0 0 -7.9372 -0.4644 0.1334 C 0 0 0 0 0 0 -9.3425 -0.4397 -0.0007 C 0 0 0 0 0 0 -9.9863 -1.5977 -0.4649 C 0 0 0 0 0 0 -9.2656 -2.7390 -0.7874 C 0 0 0 0 0 0 -7.8667 -2.7830 -0.6604 C 0 0 0 0 0 0 -10.1652 -3.8454 -1.2647 C 0 0 0 0 0 0 -11.5497 -3.1653 -1.3935 C 0 0 0 0 0 0 -11.4615 -1.7931 -0.6826 C 0 0 0 0 0 0 -2.4831 -4.8732 0.2259 H 0 0 0 0 0 0 -1.2804 -4.4452 1.4372 H 0 0 0 0 0 0 -2.9928 -4.3884 1.8364 H 0 0 0 0 0 0 0.5987 -0.2519 0.3880 H 0 0 0 0 0 0 2.1665 0.3478 -0.9421 H 0 0 0 0 0 0 4.3447 1.4399 -0.9132 H 0 0 0 0 0 0 2.5061 5.1107 0.4345 H 0 0 0 0 0 0 0.2928 3.9982 0.4132 H 0 0 0 0 0 0 6.1750 2.5443 0.0876 H 0 0 0 0 0 0 5.9246 3.0551 -1.5998 H 0 0 0 0 0 0 6.8176 4.0798 -0.4826 H 0 0 0 0 0 0 -5.4105 -0.6210 0.1153 H 0 0 0 0 0 0 -7.4367 0.4242 0.4893 H 0 0 0 0 0 0 -9.9067 0.4476 0.2466 H 0 0 0 0 0 0 -7.3455 -3.6879 -0.9335 H 0 0 0 0 0 0 -9.8183 -4.2607 -2.2116 H 0 0 0 0 0 0 -10.1813 -4.6415 -0.5195 H 0 0 0 0 0 0 -11.7442 -2.9883 -2.4520 H 0 0 0 0 0 0 -12.3642 -3.7862 -1.0198 H 0 0 0 0 0 0 -11.9679 -1.8139 0.2830 H 0 0 0 0 0 0 -11.8866 -0.9885 -1.2835 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 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 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 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01379090 > 3.19075 > 7.74255e-05 > 1 > ZINC01379090-563 $$$$ ZINC01380243 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.5702 4.9183 -2.8406 C 0 0 0 0 0 0 -3.3954 4.1536 -2.2661 C 0 0 0 0 0 0 -2.2849 4.8506 -1.7431 C 0 0 0 0 0 0 -1.1894 4.1373 -1.2171 C 0 0 0 0 0 0 -1.2108 2.7284 -1.2117 C 0 0 0 0 0 0 -2.3076 2.0274 -1.7474 C 0 0 0 0 0 0 -3.4033 2.7419 -2.2717 C 0 0 0 0 0 0 0.1702 1.8248 -0.5138 S 0 0 0 0 0 0 0.2542 0.5147 -1.1756 O 0 0 0 0 0 0 1.3329 2.7237 -0.4735 O 0 0 0 0 0 0 -0.3204 1.5503 1.1285 N 0 0 2 0 0 0 -1.2338 0.4370 1.4572 C 0 0 0 0 0 0 -2.6696 0.9325 1.7136 C 0 0 0 0 0 0 -2.6975 2.0706 2.7434 C 0 0 0 0 0 0 -1.7798 3.2154 2.2794 C 0 0 2 0 0 0 -2.1555 3.5790 1.3239 H 0 0 0 0 0 0 -0.3434 2.6830 2.0791 C 0 0 0 0 0 0 -1.8001 4.3845 3.2742 C 0 0 0 0 0 0 -1.4489 4.1922 4.4361 O 0 0 0 0 0 0 -2.2352 5.5610 2.7885 N 0 0 0 0 0 0 -2.3592 6.8190 3.4386 C 0 0 0 0 0 0 -1.6856 7.1516 4.6470 C 0 0 0 0 0 0 -1.8356 8.4285 5.2307 C 0 0 0 0 0 0 -2.6596 9.3651 4.5862 C 0 0 0 0 0 0 -3.3122 9.0524 3.4021 C 0 0 0 0 0 0 -3.1756 7.7872 2.8061 C 0 0 0 0 0 0 -4.1317 10.2098 2.9005 C 0 0 0 0 0 0 -3.7337 11.3765 3.8367 C 0 0 0 0 0 0 -2.9568 10.7707 5.0304 C 0 0 0 0 0 0 -4.4427 5.0506 -3.9154 H 0 0 0 0 0 0 -5.5045 4.3824 -2.6700 H 0 0 0 0 0 0 -4.6601 5.9038 -2.3826 H 0 0 0 0 0 0 -2.2633 5.9313 -1.7524 H 0 0 0 0 0 0 -0.3311 4.6589 -0.8183 H 0 0 0 0 0 0 -2.2990 0.9468 -1.7477 H 0 0 0 0 0 0 -4.2444 2.2016 -2.6829 H 0 0 0 0 0 0 -1.2211 -0.3119 0.6644 H 0 0 0 0 0 0 -0.8539 -0.0633 2.3489 H 0 0 0 0 0 0 -3.1208 1.2703 0.7816 H 0 0 0 0 0 0 -3.2854 0.1029 2.0629 H 0 0 0 0 0 0 -3.7185 2.4296 2.8780 H 0 0 0 0 0 0 -2.3685 1.6971 3.7149 H 0 0 0 0 0 0 0.0685 2.3456 3.0319 H 0 0 0 0 0 0 0.3193 3.4767 1.7310 H 0 0 0 0 0 0 -2.5577 5.5386 1.8354 H 0 0 0 0 0 0 -1.0390 6.4442 5.1437 H 0 0 0 0 0 0 -1.3247 8.6760 6.1497 H 0 0 0 0 0 0 -3.6950 7.5693 1.8847 H 0 0 0 0 0 0 -3.9163 10.4290 1.8542 H 0 0 0 0 0 0 -5.1910 9.9693 2.9971 H 0 0 0 0 0 0 -3.0577 12.0358 3.2909 H 0 0 0 0 0 0 -4.5855 11.9818 4.1478 H 0 0 0 0 0 0 -2.0416 11.3214 5.2506 H 0 0 0 0 0 0 -3.5718 10.7408 5.9304 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 2 0 0 0 8 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01380243 > 15_R_18_17_14_16 > 19.0315 > 9.79417e-05 > 1 > 11_R_8_17_12 > 15_R_18_17_14_16 > 11_R_8_17_12 > 15_R_18_17_14_16 > ZINC01380243-564 $$$$ ZINC01384325 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.7691 4.3285 11.4659 C 0 0 0 0 0 0 -5.8105 3.8232 10.4479 C 0 0 0 0 0 0 -6.6766 5.0298 10.0253 C 0 0 0 0 0 0 -6.7369 2.7971 11.1297 C 0 0 0 0 0 0 -5.0897 3.1566 9.2619 C 0 0 0 0 0 0 -4.2538 2.0395 9.4951 C 0 0 0 0 0 0 -3.5797 1.4027 8.4356 C 0 0 0 0 0 0 -3.7153 1.8748 7.1145 C 0 0 0 0 0 0 -4.5628 2.9784 6.8681 C 0 0 0 0 0 0 -5.2374 3.6137 7.9294 C 0 0 0 0 0 0 -2.9970 1.1777 5.9954 C 0 0 0 0 0 0 -2.8060 -0.0355 6.0327 O 0 0 0 0 0 0 -2.5494 1.9933 5.0280 N 0 0 0 0 0 0 -1.8633 1.6656 3.8257 C 0 0 0 0 0 0 -1.2106 0.4346 3.5891 C 0 0 0 0 0 0 -0.5588 0.2426 2.3593 C 0 0 0 0 0 0 -0.5634 1.2811 1.4019 C 0 0 0 0 0 0 -1.1856 2.4607 1.6335 N 0 0 0 0 0 0 -1.8077 2.6402 2.8132 C 0 0 0 0 0 0 0.1139 1.1437 0.0338 C 0 0 0 0 0 0 -0.4141 -0.0671 -0.7646 C 0 0 0 0 0 0 0.2535 -1.0819 -0.9898 O 0 0 0 0 0 0 -1.6840 0.1057 -1.1770 O 0 0 0 0 0 0 -2.3230 -0.9306 -1.9016 C 0 0 0 0 0 0 1.6560 1.1534 0.0903 C 0 0 0 0 0 0 2.2939 0.9520 1.1277 O 0 0 0 0 0 0 2.2198 1.4312 -1.1030 O 0 0 0 0 0 0 3.6325 1.4579 -1.2067 C 0 0 0 0 0 0 -4.0849 5.0423 11.0057 H 0 0 0 0 0 0 -5.2456 4.8282 12.3099 H 0 0 0 0 0 0 -4.1661 3.5179 11.8749 H 0 0 0 0 0 0 -7.4621 4.7375 9.3275 H 0 0 0 0 0 0 -7.1705 5.4828 10.8856 H 0 0 0 0 0 0 -6.0777 5.8110 9.5558 H 0 0 0 0 0 0 -6.1852 1.9459 11.5286 H 0 0 0 0 0 0 -7.2822 3.2425 11.9623 H 0 0 0 0 0 0 -7.4734 2.4060 10.4267 H 0 0 0 0 0 0 -4.1237 1.6546 10.4954 H 0 0 0 0 0 0 -2.9520 0.5456 8.6378 H 0 0 0 0 0 0 -4.7183 3.3406 5.8625 H 0 0 0 0 0 0 -5.8728 4.4517 7.6891 H 0 0 0 0 0 0 -2.7813 2.9645 5.1615 H 0 0 0 0 0 0 -1.1799 -0.3591 4.3190 H 0 0 0 0 0 0 -0.0449 -0.6883 2.1634 H 0 0 0 0 0 0 -2.2846 3.5999 2.9500 H 0 0 0 0 0 0 -0.1646 2.0251 -0.5434 H 0 0 0 0 0 0 -1.7873 -1.1455 -2.8272 H 0 0 0 0 0 0 -2.3734 -1.8447 -1.3085 H 0 0 0 0 0 0 -3.3401 -0.6335 -2.1569 H 0 0 0 0 0 0 3.9266 1.6913 -2.2298 H 0 0 0 0 0 0 4.0565 2.2167 -0.5476 H 0 0 0 0 0 0 4.0588 0.4895 -0.9415 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01384325 > 8.61845 > 7.89658e-05 > 1 > ZINC01384325-565 $$$$ ZINC01386375 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.4834 -4.6727 0.8404 C 0 0 0 0 0 0 -2.2209 -4.0858 0.2432 C 0 0 0 0 0 0 -1.2285 -4.9359 -0.2832 C 0 0 0 0 0 0 -0.0515 -4.3914 -0.8334 C 0 0 0 0 0 0 0.1334 -2.9941 -0.8569 C 0 0 0 0 0 0 -0.8619 -2.1304 -0.3392 C 0 0 0 0 0 0 -2.0323 -2.6890 0.2182 C 0 0 0 0 0 0 -0.7403 -0.7142 -0.3102 N 0 0 0 0 0 0 0.0837 0.0848 -1.0085 C 0 0 0 0 0 0 0.8890 -0.2849 -1.8579 O 0 0 0 0 0 0 -0.0787 1.5373 -0.7008 C 0 0 0 0 0 0 -1.2831 2.2936 -0.7822 C 0 0 0 0 0 0 -1.0762 3.5839 -0.5086 N 0 0 0 0 0 0 0.2551 3.6681 -0.2693 N 0 0 0 0 0 0 0.8771 2.4554 -0.3775 C 0 0 0 0 0 0 2.3324 2.2984 -0.1328 C 0 0 0 0 0 0 2.9080 1.2219 -0.2849 O 0 0 0 0 0 0 2.9674 3.4195 0.3042 N 0 0 0 0 0 0 2.2382 4.6236 0.7717 C 0 0 0 0 0 0 0.9315 4.9130 -0.0055 C 0 0 0 0 0 0 4.4322 3.4944 0.3665 C 0 0 0 0 0 0 5.0815 3.5439 -1.0074 C 0 0 0 0 0 0 5.5999 2.3748 -1.6001 C 0 0 0 0 0 0 6.1827 2.4245 -2.8812 C 0 0 0 0 0 0 6.2572 3.6501 -3.5888 C 0 0 0 0 0 0 5.7367 4.8129 -2.9874 C 0 0 0 0 0 0 5.1496 4.7643 -1.7087 C 0 0 0 0 0 0 6.8087 3.7904 -4.8434 O 0 0 0 0 0 0 7.2925 2.6247 -5.4940 C 0 0 0 0 0 0 1.0206 -5.3044 -1.3919 C 0 0 0 0 0 0 -3.3499 -4.8436 1.9088 H 0 0 0 0 0 0 -4.3301 -3.9998 0.7018 H 0 0 0 0 0 0 -3.7314 -5.6241 0.3689 H 0 0 0 0 0 0 -1.3676 -6.0075 -0.2617 H 0 0 0 0 0 0 1.0527 -2.6040 -1.2683 H 0 0 0 0 0 0 -2.7984 -2.0467 0.6272 H 0 0 0 0 0 0 -1.3731 -0.2374 0.3089 H 0 0 0 0 0 0 -2.2783 1.9614 -1.0411 H 0 0 0 0 0 0 1.9984 4.4679 1.8244 H 0 0 0 0 0 0 2.8724 5.5095 0.7290 H 0 0 0 0 0 0 0.2730 5.5798 0.5529 H 0 0 0 0 0 0 1.1491 5.3867 -0.9638 H 0 0 0 0 0 0 4.7636 4.3569 0.9455 H 0 0 0 0 0 0 4.8115 2.6262 0.9092 H 0 0 0 0 0 0 5.5364 1.4282 -1.0816 H 0 0 0 0 0 0 6.5598 1.5045 -3.3000 H 0 0 0 0 0 0 5.7865 5.7515 -3.5196 H 0 0 0 0 0 0 4.7522 5.6685 -1.2719 H 0 0 0 0 0 0 8.1115 2.1683 -4.9366 H 0 0 0 0 0 0 6.4989 1.8901 -5.6381 H 0 0 0 0 0 0 7.6743 2.8944 -6.4785 H 0 0 0 0 0 0 1.7580 -5.5329 -0.6222 H 0 0 0 0 0 0 0.5914 -6.2412 -1.7479 H 0 0 0 0 0 0 1.5341 -4.8307 -2.2294 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 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 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 38 1 0 0 0 13 14 1 0 0 0 14 20 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 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01386375 > 22.7672 > 7.09483e-05 > 1 > ZINC01386375-566 $$$$ ZINC01386378 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.8025 3.7603 6.3982 C 0 0 0 0 0 0 -5.1880 4.3519 5.1666 O 0 0 0 0 0 0 -4.8491 3.7023 3.9999 C 0 0 0 0 0 0 -5.1903 4.3412 2.7919 C 0 0 0 0 0 0 -4.8831 3.7525 1.5504 C 0 0 0 0 0 0 -4.2236 2.5079 1.4996 C 0 0 0 0 0 0 -3.8842 1.8572 2.7047 C 0 0 0 0 0 0 -4.1911 2.4486 3.9456 C 0 0 0 0 0 0 -3.8995 1.8660 0.1554 C 0 0 0 0 0 0 -2.5141 1.3932 -0.0016 N 0 0 0 0 0 0 -2.3738 -0.0738 -0.1914 C 0 0 0 0 0 0 -1.0581 -0.5149 -0.8812 C 0 0 0 0 0 0 0.0236 0.2972 -0.3869 N 0 0 0 0 0 0 -0.1205 1.5621 0.0976 C 0 0 0 0 0 0 1.1022 2.0698 0.4185 C 0 0 0 0 0 0 1.9722 0.9881 0.0730 C 0 0 0 0 0 0 1.3197 -0.0758 -0.4206 N 0 0 0 0 0 0 3.4579 1.1016 0.2629 C 0 0 0 0 0 0 3.9725 2.1149 0.7350 O 0 0 0 0 0 0 4.1022 -0.0039 -0.1371 N 0 0 0 0 0 0 5.4858 -0.3263 -0.1391 C 0 0 0 0 0 0 5.8492 -1.5931 -0.6413 C 0 0 0 0 0 0 7.1989 -1.9931 -0.6792 C 0 0 0 0 0 0 8.2166 -1.1266 -0.2118 C 0 0 0 0 0 0 7.8506 0.1372 0.2890 C 0 0 0 0 0 0 6.5022 0.5400 0.3282 C 0 0 0 0 0 0 9.5593 -1.4338 -0.2110 O 0 0 0 0 0 0 9.9576 -2.7010 -0.7126 C 0 0 0 0 0 0 -1.4443 2.2089 0.2136 C 0 0 0 0 0 0 -1.5302 3.4117 0.4604 O 0 0 0 0 0 0 -5.1155 4.4043 7.2199 H 0 0 0 0 0 0 -5.2796 2.7897 6.5402 H 0 0 0 0 0 0 -3.7197 3.6452 6.4638 H 0 0 0 0 0 0 -5.6899 5.2984 2.8210 H 0 0 0 0 0 0 -5.1497 4.2696 0.6403 H 0 0 0 0 0 0 -3.3841 0.9005 2.6861 H 0 0 0 0 0 0 -3.9110 1.9195 4.8431 H 0 0 0 0 0 0 -4.0908 2.5890 -0.6393 H 0 0 0 0 0 0 -4.6167 1.0599 -0.0003 H 0 0 0 0 0 0 -3.2139 -0.4757 -0.7586 H 0 0 0 0 0 0 -2.4237 -0.5324 0.7973 H 0 0 0 0 0 0 -1.1200 -0.3733 -1.9610 H 0 0 0 0 0 0 -0.8436 -1.5683 -0.6953 H 0 0 0 0 0 0 1.3412 3.0421 0.8251 H 0 0 0 0 0 0 3.4555 -0.6966 -0.4894 H 0 0 0 0 0 0 5.0934 -2.2741 -1.0044 H 0 0 0 0 0 0 7.4273 -2.9714 -1.0723 H 0 0 0 0 0 0 8.6167 0.8083 0.6488 H 0 0 0 0 0 0 6.2810 1.5198 0.7227 H 0 0 0 0 0 0 11.0418 -2.7896 -0.6450 H 0 0 0 0 0 0 9.5236 -3.5146 -0.1299 H 0 0 0 0 0 0 9.6821 -2.8190 -1.7614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 M END > ZINC01386378 > 36.1081 > 0.000139705 > 1 > ZINC01386378-567 $$$$ ZINC01395469 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.2901 1.3064 -4.5136 C 0 0 0 0 0 0 -2.5625 2.1614 -3.5949 N 0 0 0 0 0 0 -2.2089 1.8260 -2.2926 C 0 0 0 0 0 0 -1.5484 2.6437 -1.4347 C 0 0 0 0 0 0 -1.1857 3.9933 -1.8792 C 0 0 0 0 0 0 -0.6304 4.8284 -1.1602 O 0 0 0 0 0 0 -1.5135 4.3002 -3.2172 N 0 0 0 0 0 0 -2.1686 3.4217 -4.1044 C 0 0 0 0 0 0 -2.3980 3.7318 -5.2757 O 0 0 0 0 0 0 -1.1223 5.6161 -3.6848 C 0 0 0 0 0 0 -1.1720 2.2106 -0.0205 C 0 0 0 0 0 0 0.0349 1.3183 0.0040 C 0 0 0 0 0 0 0.0265 -0.0499 0.0019 C 0 0 0 0 0 0 1.3281 -0.5537 0.0252 N 0 0 0 0 0 0 2.2117 0.5243 0.0095 C 0 0 0 0 0 0 1.4136 1.7066 0.0086 C 0 0 0 0 0 0 2.0844 2.9512 0.0044 C 0 0 0 0 0 0 3.4898 3.0445 -0.0013 C 0 0 0 0 0 0 4.2577 1.8556 -0.0016 C 0 0 0 0 0 0 3.6191 0.6026 0.0050 C 0 0 0 0 0 0 4.0252 4.3127 -0.0071 O 0 0 0 0 0 0 5.4389 4.4447 -0.0202 C 0 0 0 0 0 0 1.5942 -1.9754 0.0174 C 0 0 0 0 0 0 2.7318 -2.3424 -0.2722 O 0 0 0 0 0 0 0.5382 -2.9765 0.2981 C 0 0 0 0 0 0 0.2505 -4.1550 -0.3415 C 0 0 0 0 0 0 -0.8163 -4.8806 0.2687 C 0 0 0 0 0 0 -1.3108 -4.2594 1.3863 C 0 0 0 0 0 0 -0.4597 -2.7749 1.7229 S 0 0 0 0 0 0 -2.5525 0.5675 -1.9703 O 0 0 0 0 0 0 -3.9726 1.9179 -5.1080 H 0 0 0 0 0 0 -2.5488 0.8115 -5.1430 H 0 0 0 0 0 0 -3.8930 0.5923 -3.9556 H 0 0 0 0 0 0 -0.0342 5.6696 -3.6170 H 0 0 0 0 0 0 -1.4412 5.7885 -4.7122 H 0 0 0 0 0 0 -1.5953 6.3479 -3.0276 H 0 0 0 0 0 0 -2.0275 1.6948 0.4162 H 0 0 0 0 0 0 -1.0124 3.0801 0.6184 H 0 0 0 0 0 0 -0.8358 -0.7000 -0.0361 H 0 0 0 0 0 0 1.5039 3.8615 0.0028 H 0 0 0 0 0 0 5.3369 1.8777 -0.0063 H 0 0 0 0 0 0 4.2090 -0.3021 0.0046 H 0 0 0 0 0 0 5.8730 3.9925 -0.9128 H 0 0 0 0 0 0 5.7008 5.5026 -0.0263 H 0 0 0 0 0 0 5.8888 3.9989 0.8679 H 0 0 0 0 0 0 0.7708 -4.5109 -1.2193 H 0 0 0 0 0 0 -1.1689 -5.8246 -0.1229 H 0 0 0 0 0 0 -2.1039 -4.5892 2.0437 H 0 0 0 0 0 0 -2.9046 0.1698 -2.7505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 39 1 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 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 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 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 30 49 1 0 0 0 M END > ZINC01395469 > 28.8656 > 6.88983e-05 > 1 > ZINC01395469-568 $$$$ ZINC01409808 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -1.1454 1.6029 0.5787 C 0 0 0 0 0 0 0.1806 1.0346 0.3796 N 0 0 0 0 0 0 1.2694 1.7577 0.0637 C 0 0 0 0 0 0 1.1992 2.9775 -0.0861 O 0 0 0 0 0 0 2.5338 0.9594 -0.0972 C 0 0 0 0 0 0 3.8502 1.5729 -0.3530 C 0 0 0 0 0 0 4.0985 2.8280 -0.4520 N 0 0 0 0 0 0 5.3543 3.3264 -0.7555 C 0 0 0 0 0 0 6.3419 2.7207 -1.1758 O 0 0 0 0 0 0 5.5095 4.7798 -0.4244 C 0 0 0 0 0 0 4.5633 5.7230 -0.8792 C 0 0 0 0 0 0 4.7106 7.0894 -0.5690 C 0 0 0 0 0 0 5.8134 7.5354 0.2013 C 0 0 0 0 0 0 6.7551 6.5881 0.6496 C 0 0 0 0 0 0 6.6078 5.2213 0.3427 C 0 0 0 0 0 0 6.0360 8.8495 0.5505 O 0 0 0 0 0 0 5.0897 9.8214 0.1313 C 0 0 0 0 0 0 5.0037 0.1931 -0.4647 S 0 0 0 0 0 0 3.7086 -0.9204 -0.1814 N 0 0 0 0 0 0 2.5301 -0.3290 -0.0192 N 0 0 0 0 0 0 3.8519 -2.2682 -0.1067 C 0 0 0 0 0 0 2.7537 -3.1313 -0.3347 C 0 0 0 0 0 0 2.9015 -4.5300 -0.2601 C 0 0 0 0 0 0 4.1591 -5.1019 0.0474 C 0 0 0 0 0 0 5.2521 -4.2455 0.2754 C 0 0 0 0 0 0 5.1044 -2.8474 0.1997 C 0 0 0 0 0 0 4.3961 -6.4550 0.1418 O 0 0 0 0 0 0 3.3118 -7.3433 -0.0859 C 0 0 0 0 0 0 -1.8627 0.8218 0.8302 H 0 0 0 0 0 0 -1.1339 2.3328 1.3897 H 0 0 0 0 0 0 -1.4887 2.1065 -0.3264 H 0 0 0 0 0 0 0.3029 0.0369 0.4863 H 0 0 0 0 0 0 3.7117 5.3956 -1.4594 H 0 0 0 0 0 0 3.9596 7.7733 -0.9327 H 0 0 0 0 0 0 7.5994 6.9171 1.2372 H 0 0 0 0 0 0 7.3424 4.5129 0.6972 H 0 0 0 0 0 0 5.0275 9.8736 -0.9565 H 0 0 0 0 0 0 4.0998 9.6166 0.5413 H 0 0 0 0 0 0 5.3986 10.8027 0.4909 H 0 0 0 0 0 0 1.7825 -2.7282 -0.5789 H 0 0 0 0 0 0 2.0324 -5.1418 -0.4452 H 0 0 0 0 0 0 6.2170 -4.6688 0.5132 H 0 0 0 0 0 0 5.9702 -2.2323 0.3913 H 0 0 0 0 0 0 2.5102 -7.1878 0.6374 H 0 0 0 0 0 0 2.9141 -7.2364 -1.0960 H 0 0 0 0 0 0 3.6593 -8.3705 0.0239 H 0 0 0 0 0 0 1 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 3 4 2 0 0 0 3 5 1 0 0 0 5 20 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 17 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 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 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC01409808 > 45.3659 > 0.000110604 > 1 > ZINC01409808-569 $$$$ ZINC01415070 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 14.4233 1.0372 -1.0183 C 0 0 0 0 0 0 13.2779 0.1981 -1.0194 O 0 0 0 0 0 0 12.0759 0.7375 -0.6173 C 0 0 0 0 0 0 10.9582 -0.1183 -0.6238 C 0 0 0 0 0 0 9.6895 0.3475 -0.2281 C 0 0 0 0 0 0 9.5097 1.6864 0.1850 C 0 0 0 0 0 0 10.6305 2.5460 0.1909 C 0 0 0 0 0 0 11.9006 2.0806 -0.2042 C 0 0 0 0 0 0 8.1853 2.1809 0.5933 C 0 0 0 0 0 0 7.7907 3.4827 0.8074 C 0 0 0 0 0 0 6.1201 3.6152 1.2851 S 0 0 0 0 0 0 6.0032 1.8665 1.1812 C 0 0 0 0 0 0 7.1349 1.2779 0.8143 N 0 0 0 0 0 0 4.8376 1.1721 1.4427 N 0 0 0 0 0 0 3.5927 1.7410 1.1794 N 0 0 0 0 0 0 2.7139 1.1222 0.3821 C 0 0 0 0 0 0 2.9260 0.0071 -0.0930 O 0 0 0 0 0 0 1.4143 1.8358 0.1600 C 0 0 0 0 0 0 0.2261 1.0888 0.0275 C 0 0 0 0 0 0 -1.0144 1.7335 -0.1931 C 0 0 0 0 0 0 -1.0424 3.1434 -0.2955 C 0 0 0 0 0 0 0.1406 3.9077 -0.1840 C 0 0 0 0 0 0 1.3700 3.2425 0.0392 C 0 0 0 0 0 0 0.0210 5.2764 -0.3118 O 0 0 0 0 0 0 1.1912 6.0735 -0.2155 C 0 0 0 0 0 0 -2.2349 3.7895 -0.4951 O 0 0 0 0 0 0 -2.6285 3.8253 -1.8560 C 0 0 0 0 0 0 -2.2143 1.0632 -0.3171 O 0 0 0 0 0 0 -2.2107 -0.3528 -0.2153 C 0 0 0 0 0 0 14.6454 1.4071 -0.0164 H 0 0 0 0 0 0 15.2875 0.4661 -1.3574 H 0 0 0 0 0 0 14.2994 1.8817 -1.6974 H 0 0 0 0 0 0 11.0765 -1.1453 -0.9368 H 0 0 0 0 0 0 8.8517 -0.3343 -0.2465 H 0 0 0 0 0 0 10.5293 3.5728 0.5057 H 0 0 0 0 0 0 12.7259 2.7752 -0.1802 H 0 0 0 0 0 0 8.3829 4.3778 0.7075 H 0 0 0 0 0 0 4.8923 0.1971 1.1666 H 0 0 0 0 0 0 3.3942 2.6230 1.6276 H 0 0 0 0 0 0 0.2936 0.0137 0.1046 H 0 0 0 0 0 0 2.2913 3.7992 0.1067 H 0 0 0 0 0 0 1.6676 5.9666 0.7598 H 0 0 0 0 0 0 1.9078 5.8262 -0.9999 H 0 0 0 0 0 0 0.9208 7.1225 -0.3361 H 0 0 0 0 0 0 -3.5640 4.3762 -1.9504 H 0 0 0 0 0 0 -1.8790 4.3285 -2.4685 H 0 0 0 0 0 0 -2.7887 2.8225 -2.2539 H 0 0 0 0 0 0 -3.2289 -0.7235 -0.3324 H 0 0 0 0 0 0 -1.6027 -0.8076 -0.9985 H 0 0 0 0 0 0 -1.8510 -0.6818 0.7606 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 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 28 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 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 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01415070 > 4.55227 > 0.000108095 > 1 > ZINC01415070-570 $$$$ ZINC01420906 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.4374 -0.3428 2.3336 C 0 0 0 0 0 0 0.4094 0.5060 3.0834 C 0 0 0 0 0 0 0.8237 0.6149 4.4380 O 0 0 0 0 0 0 0.1191 1.4586 5.2710 C 0 0 0 0 0 0 -1.1308 2.0333 4.9333 C 0 0 0 0 0 0 -1.8163 2.8654 5.8437 C 0 0 0 0 0 0 -1.2437 3.1332 7.1052 C 0 0 0 0 0 0 -0.0035 2.5661 7.4510 C 0 0 0 0 0 0 0.6808 1.7422 6.5379 C 0 0 0 0 0 0 1.8853 1.2070 6.9148 O 0 0 0 0 0 0 3.0210 1.7365 6.2281 C 0 0 0 0 0 0 3.9235 0.5887 5.7703 C 0 0 0 0 0 0 5.1422 0.7484 5.7384 O 0 0 0 0 0 0 3.2838 -0.5392 5.4206 N 0 0 0 0 0 0 3.7867 -1.7865 4.9649 C 0 0 0 0 0 0 2.8658 -2.8530 4.8792 C 0 0 0 0 0 0 3.2785 -4.1199 4.4230 C 0 0 0 0 0 0 4.6165 -4.3307 4.0449 C 0 0 0 0 0 0 5.5411 -3.2739 4.1214 C 0 0 0 0 0 0 5.1315 -2.0053 4.5769 C 0 0 0 0 0 0 5.0118 -5.5478 3.6052 F 0 0 0 0 0 0 -3.1034 3.4377 5.4521 C 0 0 0 0 0 0 -3.2907 4.0000 4.2632 N 0 0 0 0 0 0 -4.6196 4.4116 4.2375 C 0 0 0 0 0 0 -5.2319 4.0790 5.4270 C 0 0 0 0 0 0 -4.2329 3.4655 6.1927 N 0 0 0 0 0 0 -4.3483 2.9554 7.4699 O 0 0 0 0 0 0 -6.6271 4.2919 5.8486 C 0 0 0 0 0 0 -7.4197 4.9075 5.1376 O 0 0 0 0 0 0 -7.1366 3.7516 7.1796 C 0 0 0 0 0 0 -5.1820 5.0937 3.0272 C 0 0 0 0 0 0 1.4945 -1.3485 2.7492 H 0 0 0 0 0 0 2.4316 0.1012 2.3941 H 0 0 0 0 0 0 1.1747 -0.4328 1.2795 H 0 0 0 0 0 0 0.3443 1.4932 2.6226 H 0 0 0 0 0 0 -0.5720 0.0335 3.0213 H 0 0 0 0 0 0 -1.5973 1.8471 3.9777 H 0 0 0 0 0 0 -1.7424 3.7815 7.8083 H 0 0 0 0 0 0 0.4344 2.7699 8.4173 H 0 0 0 0 0 0 2.7549 2.3414 5.3592 H 0 0 0 0 0 0 3.5743 2.3829 6.9100 H 0 0 0 0 0 0 2.2792 -0.4615 5.5192 H 0 0 0 0 0 0 1.8338 -2.7087 5.1647 H 0 0 0 0 0 0 2.5716 -4.9337 4.3614 H 0 0 0 0 0 0 6.5671 -3.4378 3.8277 H 0 0 0 0 0 0 5.8689 -1.2183 4.6130 H 0 0 0 0 0 0 -3.9081 3.5791 8.0268 H 0 0 0 0 0 0 -6.6377 4.2507 8.0089 H 0 0 0 0 0 0 -8.2091 3.9229 7.2694 H 0 0 0 0 0 0 -6.9543 2.6794 7.2473 H 0 0 0 0 0 0 -6.0158 4.5290 2.6098 H 0 0 0 0 0 0 -5.5502 6.0899 3.2730 H 0 0 0 0 0 0 -4.4326 5.2035 2.2431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01420906 > 14.8949 > 6.34298e-05 > 1 > ZINC01420906-571 $$$$ ZINC01423913 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.9028 6.9054 3.8847 C 0 0 0 0 0 0 -7.0426 6.3601 2.4726 C 0 0 0 0 0 0 -6.3739 7.0144 1.4179 C 0 0 0 0 0 0 -6.4871 6.5364 0.1007 C 0 0 0 0 0 0 -7.2854 5.4118 -0.1717 C 0 0 0 0 0 0 -7.9647 4.7489 0.8706 C 0 0 0 0 0 0 -7.8230 5.2078 2.2051 C 0 0 0 0 0 0 -8.4201 4.5689 3.2263 N 0 0 0 0 0 0 -7.9074 3.0931 3.9532 S 0 0 0 0 0 0 -8.5391 2.0101 3.1862 O 0 0 0 0 0 0 -8.1810 3.2777 5.3857 O 0 0 0 0 0 0 -6.1324 3.0707 3.6909 C 0 0 0 0 0 0 -5.2719 3.5496 4.6974 C 0 0 0 0 0 0 -3.8797 3.5596 4.4797 C 0 0 0 0 0 0 -3.3437 3.0954 3.2553 C 0 0 0 0 0 0 -4.2185 2.6062 2.2567 C 0 0 0 0 0 0 -5.6104 2.5923 2.4746 C 0 0 0 0 0 0 -1.9329 3.1015 3.0485 N 0 0 0 0 0 0 -1.2784 3.5604 1.9560 C 0 0 0 0 0 0 -1.7858 3.8517 0.8722 O 0 0 0 0 0 0 0.1297 3.6227 2.3364 C 0 0 0 0 0 0 0.2226 3.2092 3.6067 C 0 0 0 0 0 0 -1.0187 2.8694 4.0790 N 0 0 0 0 0 0 -1.2810 1.6359 4.8181 C 0 0 0 0 0 0 1.4573 3.0964 4.4808 C 0 0 0 0 0 0 1.2643 4.0897 1.4265 C 0 0 0 0 0 0 1.4357 3.1766 0.2011 C 0 0 0 0 0 0 1.1084 5.5642 1.0190 C 0 0 0 0 0 0 -8.8541 3.5672 0.5201 C 0 0 0 0 0 0 -6.5343 6.1371 4.5635 H 0 0 0 0 0 0 -6.2045 7.7418 3.9207 H 0 0 0 0 0 0 -7.8670 7.2583 4.2510 H 0 0 0 0 0 0 -5.7665 7.8865 1.6115 H 0 0 0 0 0 0 -5.9688 7.0387 -0.7036 H 0 0 0 0 0 0 -7.3793 5.0631 -1.1899 H 0 0 0 0 0 0 -8.7384 5.1912 3.9489 H 0 0 0 0 0 0 -5.6852 3.9110 5.6276 H 0 0 0 0 0 0 -3.2243 3.9384 5.2508 H 0 0 0 0 0 0 -3.8272 2.2456 1.3156 H 0 0 0 0 0 0 -6.2821 2.2288 1.7117 H 0 0 0 0 0 0 -1.8404 1.8530 5.7281 H 0 0 0 0 0 0 -1.8563 0.9226 4.2258 H 0 0 0 0 0 0 -0.3537 1.1415 5.1081 H 0 0 0 0 0 0 1.9971 4.0437 4.4894 H 0 0 0 0 0 0 2.1247 2.3256 4.0946 H 0 0 0 0 0 0 1.2028 2.8507 5.5118 H 0 0 0 0 0 0 2.1856 4.0170 2.0045 H 0 0 0 0 0 0 0.5650 3.2173 -0.4548 H 0 0 0 0 0 0 2.3046 3.4696 -0.3887 H 0 0 0 0 0 0 1.5775 2.1378 0.5009 H 0 0 0 0 0 0 1.0204 6.2073 1.8953 H 0 0 0 0 0 0 1.9700 5.9068 0.4454 H 0 0 0 0 0 0 0.2212 5.7187 0.4033 H 0 0 0 0 0 0 -9.2221 3.6464 -0.5026 H 0 0 0 0 0 0 -8.3038 2.6318 0.6088 H 0 0 0 0 0 0 -9.7243 3.5167 1.1752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 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 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 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 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC01423913 > 24.3118 > 9.15838e-05 > 1 > ZINC01423913-572 $$$$ ZINC01424151 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.5651 7.6635 1.7906 C 0 0 0 0 0 0 1.1999 6.2763 1.6821 C 0 0 0 0 0 0 0.3184 5.4410 0.9457 O 0 0 0 0 0 0 0.6666 4.1210 0.7364 C 0 0 0 0 0 0 1.8878 3.5633 1.1849 C 0 0 0 0 0 0 2.1887 2.2134 0.9366 C 0 0 0 0 0 0 1.2802 1.3921 0.2417 C 0 0 0 0 0 0 0.0452 1.9246 -0.2156 C 0 0 0 0 0 0 -0.2492 3.2953 0.0363 C 0 0 0 0 0 0 -1.4722 3.8419 -0.4170 C 0 0 0 0 0 0 -2.4020 3.0478 -1.1113 C 0 0 0 0 0 0 -2.1180 1.6946 -1.3579 C 0 0 0 0 0 0 -0.9052 1.1380 -0.9128 C 0 0 0 0 0 0 1.7873 -0.3162 -0.0551 S 0 0 0 0 0 0 3.1826 -0.4781 0.3794 O 0 0 0 0 0 0 0.7463 -1.2295 0.4349 O 0 0 0 0 0 0 1.7922 -0.4392 -1.7611 N 0 0 1 0 0 0 2.7688 0.3270 -2.5284 C 0 0 0 0 0 0 3.1680 -0.4259 -3.7560 C 0 0 0 0 0 0 3.8073 -0.0713 -4.9103 C 0 0 0 0 0 0 3.8997 -1.2549 -5.6958 C 0 0 0 0 0 0 3.3140 -2.2558 -4.9697 C 0 0 0 0 0 0 2.8651 -1.7569 -3.7805 O 0 0 0 0 0 0 3.1268 -3.6710 -5.2825 C 0 0 0 0 0 0 3.5132 -4.1767 -6.3374 O 0 0 0 0 0 0 2.4945 -4.3366 -4.3003 O 0 0 0 0 0 0 2.2411 -5.7215 -4.4510 C 0 0 0 0 0 0 1.5198 -6.2381 -3.2031 C 0 0 0 0 0 0 0.3978 8.0941 0.8032 H 0 0 0 0 0 0 -0.3969 7.6128 2.3011 H 0 0 0 0 0 0 1.2064 8.3446 2.3499 H 0 0 0 0 0 0 1.3658 5.8704 2.6813 H 0 0 0 0 0 0 2.1638 6.3535 1.1767 H 0 0 0 0 0 0 2.6168 4.1495 1.7226 H 0 0 0 0 0 0 3.1258 1.8038 1.2839 H 0 0 0 0 0 0 -1.7096 4.8799 -0.2333 H 0 0 0 0 0 0 -3.3337 3.4772 -1.4505 H 0 0 0 0 0 0 -2.8316 1.0791 -1.8868 H 0 0 0 0 0 0 -0.7294 0.0930 -1.1181 H 0 0 0 0 0 0 1.7983 -1.4167 -2.0526 H 0 0 0 0 0 0 2.3421 1.2956 -2.7899 H 0 0 0 0 0 0 3.6550 0.5168 -1.9213 H 0 0 0 0 0 0 4.1648 0.9171 -5.1604 H 0 0 0 0 0 0 4.3409 -1.3723 -6.6753 H 0 0 0 0 0 0 1.6291 -5.8920 -5.3381 H 0 0 0 0 0 0 3.1811 -6.2572 -4.5918 H 0 0 0 0 0 0 2.1257 -6.0865 -2.3095 H 0 0 0 0 0 0 0.5709 -5.7215 -3.0567 H 0 0 0 0 0 0 1.3108 -7.3044 -3.2889 H 0 0 0 0 0 0 1 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 14 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 39 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 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01424151 > -3.81285 > 0.000131493 > 1 > 17_R_14_18_40 > 17_R_14_18_40 > ZINC01424151-573 $$$$ ZINC01425941 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.8646 6.2766 8.5432 C 0 0 0 0 0 0 -4.4878 7.0481 9.5455 C 0 0 0 0 0 0 -5.6695 6.5826 10.1540 C 0 0 0 0 0 0 -6.2365 5.3544 9.7645 C 0 0 0 0 0 0 -5.6102 4.5824 8.7651 C 0 0 0 0 0 0 -4.4289 5.0419 8.1389 C 0 0 0 0 0 0 -3.7696 4.1963 7.0869 C 0 0 0 0 0 0 -3.8102 2.9707 7.1606 O 0 0 0 0 0 0 -3.2384 4.8889 6.0652 N 0 0 0 0 0 0 -2.5314 4.4119 4.9270 C 0 0 0 0 0 0 -2.4164 5.2822 3.8246 C 0 0 0 0 0 0 -1.7154 4.8839 2.6716 C 0 0 0 0 0 0 -1.1010 3.6150 2.5989 C 0 0 0 0 0 0 -1.2146 2.7343 3.7072 C 0 0 0 0 0 0 -1.9183 3.1379 4.8592 C 0 0 0 0 0 0 -0.5447 1.1378 3.6827 Cl 0 0 0 0 0 0 -0.4254 3.2800 1.4763 N 0 0 0 0 0 0 -0.9463 3.5191 0.1310 C 0 0 0 0 0 0 -0.5917 2.3563 -0.8166 C 0 0 0 0 0 0 0.8151 2.1343 -0.8113 O 0 0 0 0 0 0 1.2795 1.7765 0.4872 C 0 0 0 0 0 0 0.9941 2.9239 1.4746 C 0 0 0 0 0 0 -6.4560 7.5631 11.4328 S 0 0 0 0 0 0 -6.0000 8.9546 11.2997 O 0 0 0 0 0 0 -7.8876 7.2309 11.4642 O 0 0 0 0 0 0 -5.7589 6.9404 12.8842 N 0 0 0 0 0 0 -6.1580 5.6336 13.4129 C 0 0 0 0 0 0 -4.8640 5.0092 13.9402 C 0 0 0 0 0 0 -4.0026 6.2162 14.3030 C 0 0 0 0 0 0 -4.3746 7.2540 13.2426 C 0 0 0 0 0 0 -2.9456 6.6358 8.1024 H 0 0 0 0 0 0 -4.0666 7.9930 9.8583 H 0 0 0 0 0 0 -7.1471 5.0130 10.2356 H 0 0 0 0 0 0 -6.0402 3.6336 8.4729 H 0 0 0 0 0 0 -3.4158 5.8795 6.0992 H 0 0 0 0 0 0 -2.8677 6.2635 3.8466 H 0 0 0 0 0 0 -1.6368 5.5713 1.8426 H 0 0 0 0 0 0 -1.9735 2.4416 5.6821 H 0 0 0 0 0 0 -0.5262 4.4493 -0.2539 H 0 0 0 0 0 0 -2.0295 3.6459 0.1601 H 0 0 0 0 0 0 -0.9103 2.5901 -1.8326 H 0 0 0 0 0 0 -1.1154 1.4451 -0.5223 H 0 0 0 0 0 0 0.8027 0.8522 0.8178 H 0 0 0 0 0 0 2.3508 1.5809 0.4396 H 0 0 0 0 0 0 1.3384 2.6545 2.4732 H 0 0 0 0 0 0 1.5707 3.8026 1.1828 H 0 0 0 0 0 0 -6.8837 5.7876 14.2128 H 0 0 0 0 0 0 -6.6306 5.0181 12.6470 H 0 0 0 0 0 0 -4.3818 4.4352 13.1476 H 0 0 0 0 0 0 -5.0329 4.3394 14.7840 H 0 0 0 0 0 0 -2.9361 5.9894 14.3177 H 0 0 0 0 0 0 -4.2810 6.5850 15.2914 H 0 0 0 0 0 0 -3.7385 7.1510 12.3632 H 0 0 0 0 0 0 -4.2930 8.2806 13.6033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 23 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 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 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 17 22 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 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01425941 > 48.1109 > 9.21098e-05 > 1 > ZINC01425941-574 $$$$ ZINC01428267 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7083 -6.4057 -0.7819 C 0 0 0 0 0 0 -0.9428 -4.9462 -0.4244 C 0 0 0 0 0 0 -0.9796 -4.4715 0.9087 C 0 0 0 0 0 0 -1.2047 -3.0798 1.1231 C 0 0 0 0 0 0 -1.4034 -2.2413 -0.0139 C 0 0 0 0 0 0 -1.3755 -2.8399 -1.2974 C 0 0 0 0 0 0 -1.1388 -4.1503 -1.4911 N 0 0 0 0 0 0 -1.5770 -2.0585 -2.5867 C 0 0 0 0 0 0 -1.6438 -0.7727 0.1184 C 0 0 0 0 0 0 -2.5623 -0.1742 -0.4430 O 0 0 0 0 0 0 -0.7186 -0.1641 0.8784 O 0 0 0 0 0 0 -0.8204 1.2286 1.1129 C 0 0 0 0 0 0 -1.2258 -2.5217 2.4946 C 0 0 0 0 0 0 -0.0216 -2.2984 3.1945 C 0 0 0 0 0 0 -0.0385 -1.7590 4.4938 C 0 0 0 0 0 0 -1.2644 -1.4451 5.1091 C 0 0 0 0 0 0 -2.4806 -1.6786 4.4341 C 0 0 0 0 0 0 -2.4502 -2.2056 3.1208 C 0 0 0 0 0 0 -3.6815 -1.3309 5.1076 N 0 0 0 0 0 0 -4.9303 -1.7805 4.9077 C 0 0 0 0 0 0 -5.2531 -2.6223 4.0714 O 0 0 0 0 0 0 -5.9396 -1.1935 5.8107 C 0 0 0 0 0 0 -7.2882 -1.4074 5.8954 C 0 0 0 0 0 0 -7.7692 -0.5769 6.9462 C 0 0 0 0 0 0 -6.6778 0.0864 7.4303 C 0 0 0 0 0 0 -5.5543 -0.2772 6.7511 O 0 0 0 0 0 0 -0.7925 -5.4224 2.0441 C 0 0 0 0 0 0 0.1504 -6.2102 2.1313 O 0 0 0 0 0 0 -1.7901 -5.3520 2.9384 O 0 0 0 0 0 0 -1.7610 -6.1818 4.0847 C 0 0 0 0 0 0 0.3058 -6.7037 -0.5157 H 0 0 0 0 0 0 -1.4127 -7.0515 -0.2581 H 0 0 0 0 0 0 -0.8350 -6.5773 -1.8515 H 0 0 0 0 0 0 -0.9017 -1.2045 -2.6342 H 0 0 0 0 0 0 -1.3851 -2.6806 -3.4617 H 0 0 0 0 0 0 -2.6036 -1.6985 -2.6549 H 0 0 0 0 0 0 -0.0009 1.5581 1.7513 H 0 0 0 0 0 0 -0.7703 1.7853 0.1763 H 0 0 0 0 0 0 -1.7600 1.4690 1.6120 H 0 0 0 0 0 0 0.9201 -2.5382 2.7211 H 0 0 0 0 0 0 0.8906 -1.5870 5.0176 H 0 0 0 0 0 0 -1.2602 -1.0339 6.1082 H 0 0 0 0 0 0 -3.3603 -2.3787 2.5651 H 0 0 0 0 0 0 -3.6037 -0.6983 5.8888 H 0 0 0 0 0 0 -7.8497 -2.0847 5.2674 H 0 0 0 0 0 0 -8.7850 -0.4778 7.3016 H 0 0 0 0 0 0 -6.5311 0.8154 8.2150 H 0 0 0 0 0 0 -0.8716 -5.9827 4.6840 H 0 0 0 0 0 0 -2.6386 -5.9902 4.7019 H 0 0 0 0 0 0 -1.7638 -7.2352 3.8022 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 27 1 0 0 0 4 5 1 0 0 0 4 13 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 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 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 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01428267 > -7.04056 > 9.40843e-05 > 1 > ZINC01428267-575 $$$$ ZINC01428478 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.0078 0.5147 -10.8719 C 0 0 0 0 0 0 5.1920 -0.6325 -10.4881 N 0 0 0 0 0 0 5.7228 -1.8411 -10.0177 C 0 0 0 0 0 0 7.0698 -2.1942 -9.8154 C 0 0 0 0 0 0 7.3446 -3.4981 -9.3451 C 0 0 0 0 0 0 6.2920 -4.4126 -9.0951 C 0 0 0 0 0 0 4.9462 -4.0361 -9.3056 C 0 0 0 0 0 0 4.6870 -2.7317 -9.7635 C 0 0 0 0 0 0 3.3465 -2.0980 -10.0560 C 0 0 2 0 0 0 3.8480 -0.7124 -10.5407 C 0 0 0 0 0 0 3.0907 0.1782 -10.9259 O 0 0 0 0 0 0 2.4865 -2.0178 -8.7700 C 0 0 0 0 0 0 1.1659 -1.2381 -8.8799 C 0 0 0 0 0 0 0.5376 -1.2524 -9.9395 O 0 0 0 0 0 0 0.6976 -0.4987 -7.6722 C 0 0 0 0 0 0 -0.2807 0.5085 -7.8225 C 0 0 0 0 0 0 -0.7629 1.2191 -6.7063 C 0 0 0 0 0 0 -0.2857 0.9212 -5.4082 C 0 0 0 0 0 0 0.6878 -0.0881 -5.2556 C 0 0 0 0 0 0 1.1698 -0.7985 -6.3726 C 0 0 0 0 0 0 -0.7065 1.6040 -4.2339 N 0 0 0 0 0 0 -1.8041 2.3527 -4.0281 C 0 0 0 0 0 0 -2.6775 2.5573 -4.8680 O 0 0 0 0 0 0 -1.9489 2.9612 -2.6250 C 0 0 0 0 0 0 -1.9843 4.5031 -2.6951 C 0 0 0 0 0 0 -2.1529 5.1278 -1.2992 C 0 0 0 0 0 0 -3.4091 4.5873 -0.5974 C 0 0 0 0 0 0 -3.3910 3.0521 -0.5259 C 0 0 0 0 0 0 -3.2191 2.4330 -1.9240 C 0 0 0 0 0 0 2.6749 -2.7832 -11.0991 O 0 0 0 0 0 0 5.3968 1.3609 -11.1902 H 0 0 0 0 0 0 6.6218 0.8407 -10.0325 H 0 0 0 0 0 0 6.6656 0.2470 -11.6989 H 0 0 0 0 0 0 7.8719 -1.4992 -10.0178 H 0 0 0 0 0 0 8.3682 -3.8040 -9.1838 H 0 0 0 0 0 0 6.5201 -5.4101 -8.7474 H 0 0 0 0 0 0 4.1367 -4.7305 -9.1322 H 0 0 0 0 0 0 3.0957 -1.5406 -8.0036 H 0 0 0 0 0 0 2.2615 -3.0217 -8.4128 H 0 0 0 0 0 0 -0.6650 0.7492 -8.8047 H 0 0 0 0 0 0 -1.4970 1.9930 -6.8754 H 0 0 0 0 0 0 1.0666 -0.3373 -4.2750 H 0 0 0 0 0 0 1.8945 -1.5815 -6.2064 H 0 0 0 0 0 0 -0.1233 1.4777 -3.4237 H 0 0 0 0 0 0 -1.0850 2.6699 -2.0262 H 0 0 0 0 0 0 -1.0716 4.8791 -3.1594 H 0 0 0 0 0 0 -2.8061 4.8259 -3.3374 H 0 0 0 0 0 0 -1.2724 4.9155 -0.6914 H 0 0 0 0 0 0 -2.2139 6.2136 -1.3837 H 0 0 0 0 0 0 -4.2984 4.9167 -1.1372 H 0 0 0 0 0 0 -3.4861 5.0072 0.4063 H 0 0 0 0 0 0 -4.3147 2.6914 -0.0716 H 0 0 0 0 0 0 -2.5794 2.7241 0.1249 H 0 0 0 0 0 0 -4.0982 2.6599 -2.5304 H 0 0 0 0 0 0 -3.1795 1.3459 -1.8434 H 0 0 0 0 0 0 1.9254 -2.2448 -11.3335 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 30 1 0 0 0 10 11 2 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01428478 > 9_S_30_10_8_12 > 52.366 > 6.38405e-05 > 1 > 9_S_30_10_8_12 > 9_S_30_10_8_12 > ZINC01428478-576 $$$$ ZINC01431668 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.8903 7.3443 1.2271 C 0 0 0 0 0 0 -1.9696 5.8560 0.9289 C 0 0 0 0 0 0 -3.1704 5.3318 0.4030 C 0 0 0 0 0 0 -3.3021 3.9543 0.0901 C 0 0 0 0 0 0 -2.2028 3.0902 0.3212 C 0 0 0 0 0 0 -1.0078 3.6110 0.8611 C 0 0 0 0 0 0 -0.8799 4.9800 1.1594 C 0 0 0 0 0 0 0.7191 5.5487 1.7814 S 0 0 0 0 0 0 0.5279 6.5662 2.8244 O 0 0 0 0 0 0 1.6138 4.4016 1.9959 O 0 0 0 0 0 0 1.3910 6.4118 0.4479 N 0 0 0 0 0 0 1.4353 6.0660 -0.8504 C 0 0 0 0 0 0 1.4762 4.7152 -1.2575 C 0 0 0 0 0 0 1.4999 4.3818 -2.6251 C 0 0 0 0 0 0 1.5074 5.3955 -3.6119 C 0 0 0 0 0 0 1.4683 6.7465 -3.1990 C 0 0 0 0 0 0 1.4407 7.0793 -1.8303 C 0 0 0 0 0 0 1.5113 5.0782 -5.0727 C 0 0 0 0 0 0 0.9135 5.7986 -5.8734 O 0 0 0 0 0 0 2.2551 3.8703 -5.5380 C 0 0 0 0 0 0 3.4326 3.4116 -4.9061 C 0 0 0 0 0 0 4.0798 2.2772 -5.4204 C 0 0 0 0 0 0 3.6350 1.6022 -6.4954 N 0 0 0 0 0 0 2.5241 2.0453 -7.1117 C 0 0 0 0 0 0 1.8048 3.1679 -6.6753 C 0 0 0 0 0 0 -2.2755 1.6007 -0.0123 C 0 0 0 0 0 0 -1.2622 1.2242 -1.1056 C 0 0 0 0 0 0 -2.0997 0.7324 1.2436 C 0 0 0 0 0 0 -4.4543 3.4083 -0.4365 O 0 0 0 0 0 0 -5.5735 4.2539 -0.6582 C 0 0 0 0 0 0 -1.8476 7.5140 2.3036 H 0 0 0 0 0 0 -1.0071 7.7896 0.7704 H 0 0 0 0 0 0 -2.7603 7.8767 0.8425 H 0 0 0 0 0 0 -3.9891 6.0146 0.2383 H 0 0 0 0 0 0 -0.1677 2.9569 1.0391 H 0 0 0 0 0 0 1.5655 7.3779 0.6674 H 0 0 0 0 0 0 1.4939 3.9188 -0.5279 H 0 0 0 0 0 0 1.5099 3.3379 -2.9059 H 0 0 0 0 0 0 1.4573 7.5365 -3.9376 H 0 0 0 0 0 0 1.4103 8.1210 -1.5448 H 0 0 0 0 0 0 3.8469 3.9200 -4.0471 H 0 0 0 0 0 0 4.9809 1.9031 -4.9571 H 0 0 0 0 0 0 2.1995 1.4882 -7.9781 H 0 0 0 0 0 0 0.9212 3.4889 -7.2096 H 0 0 0 0 0 0 -3.2634 1.3714 -0.4114 H 0 0 0 0 0 0 -1.3570 0.1738 -1.3818 H 0 0 0 0 0 0 -0.2340 1.3881 -0.7828 H 0 0 0 0 0 0 -1.4266 1.8161 -2.0066 H 0 0 0 0 0 0 -2.8512 0.9798 1.9941 H 0 0 0 0 0 0 -2.2103 -0.3260 1.0067 H 0 0 0 0 0 0 -1.1186 0.8663 1.6994 H 0 0 0 0 0 0 -5.9226 4.7062 0.2710 H 0 0 0 0 0 0 -5.3444 5.0378 -1.3813 H 0 0 0 0 0 0 -6.3944 3.6628 -1.0642 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 29 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 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 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 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 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 26 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01431668 > -13.4257 > 6.97027e-05 > 1 > ZINC01431668-577 $$$$ ZINC01431775 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.3476 -3.1165 6.2446 C 0 0 0 0 0 0 3.6709 -4.2316 5.4435 C 0 0 0 0 0 0 2.5839 -3.6865 4.7175 O 0 0 0 0 0 0 1.8558 -4.4921 3.9259 C 0 0 0 0 0 0 2.0382 -5.7041 3.7851 O 0 0 0 0 0 0 0.7274 -3.7429 3.1926 C 0 0 2 0 0 0 0.4959 -2.8538 3.7777 H 0 0 0 0 0 0 -0.5596 -4.6041 3.0576 C 0 0 2 0 0 0 -0.2829 -5.5186 2.5281 H 0 0 0 0 0 0 -1.6490 -3.9142 2.2104 C 0 0 0 0 0 0 -1.0897 -3.2396 0.9710 C 0 0 0 0 0 0 0.2071 -2.9044 0.7902 C 0 0 0 0 0 0 1.2270 -3.2344 1.8193 C 0 0 0 0 0 0 2.4314 -3.0693 1.6043 O 0 0 0 0 0 0 0.6722 -2.1964 -0.4825 C 0 0 1 0 0 0 1.6151 -2.6561 -0.7837 H 0 0 0 0 0 0 -0.3043 -2.4454 -1.6628 C 0 0 0 0 0 0 -1.7781 -2.5524 -1.2483 C 0 0 0 0 0 0 -2.6702 -2.2914 -2.0468 O 0 0 0 0 0 0 -2.0559 -2.9752 -0.0065 N 0 0 0 0 0 0 0.9451 -0.7111 -0.2382 C 0 0 0 0 0 0 -0.1041 0.2244 -0.1241 C 0 0 0 0 0 0 0.1767 1.5820 0.1114 C 0 0 0 0 0 0 1.5132 2.0308 0.2495 C 0 0 0 0 0 0 2.5705 1.0978 0.1518 C 0 0 0 0 0 0 2.2758 -0.2659 -0.0974 C 0 0 0 0 0 0 3.8524 1.5837 0.3085 O 0 0 0 0 0 0 4.9281 0.6576 0.3284 C 0 0 0 0 0 0 1.8561 3.3463 0.4861 O 0 0 0 0 0 0 0.8214 4.3157 0.5458 C 0 0 0 0 0 0 -1.1335 -5.0083 4.4139 C 0 0 0 0 0 0 -1.5320 -4.0284 5.3510 C 0 0 0 0 0 0 -2.0546 -4.4116 6.6012 C 0 0 0 0 0 0 -2.1812 -5.7759 6.9241 C 0 0 0 0 0 0 -1.7834 -6.7568 5.9961 C 0 0 0 0 0 0 -1.2614 -6.3744 4.7454 C 0 0 0 0 0 0 3.6503 -2.6609 6.9479 H 0 0 0 0 0 0 5.1917 -3.5057 6.8137 H 0 0 0 0 0 0 4.7210 -2.3331 5.5847 H 0 0 0 0 0 0 3.3133 -5.0151 6.1133 H 0 0 0 0 0 0 4.3844 -4.6871 4.7551 H 0 0 0 0 0 0 -2.4278 -4.6315 1.9455 H 0 0 0 0 0 0 -2.1339 -3.1326 2.7967 H 0 0 0 0 0 0 -0.1799 -1.6942 -2.4438 H 0 0 0 0 0 0 -0.0599 -3.4020 -2.1251 H 0 0 0 0 0 0 -3.0278 -3.1246 0.2206 H 0 0 0 0 0 0 -1.1350 -0.0811 -0.2167 H 0 0 0 0 0 0 -0.6565 2.2629 0.1852 H 0 0 0 0 0 0 3.0666 -0.9965 -0.1709 H 0 0 0 0 0 0 4.8066 -0.0796 1.1235 H 0 0 0 0 0 0 5.0298 0.1453 -0.6291 H 0 0 0 0 0 0 5.8588 1.1929 0.5152 H 0 0 0 0 0 0 1.2610 5.2988 0.7134 H 0 0 0 0 0 0 0.2619 4.3602 -0.3895 H 0 0 0 0 0 0 0.1361 4.1166 1.3706 H 0 0 0 0 0 0 -1.4388 -2.9773 5.1201 H 0 0 0 0 0 0 -2.3571 -3.6586 7.3145 H 0 0 0 0 0 0 -2.5800 -6.0702 7.8841 H 0 0 0 0 0 0 -1.8746 -7.8043 6.2447 H 0 0 0 0 0 0 -0.9506 -7.1383 4.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 40 1 0 0 0 2 41 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 13 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 31 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 36 2 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 34 35 2 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 59 1 0 0 0 36 60 1 0 0 0 M END > ZINC01431775 > 6_R_4_13_8_7 > 8_S_31_6_10_9 > 15_S_12_21_17_16 > 25.4703 > 0.000109275 > 1 > 6_R_4_13_8_7 > 8_S_31_6_10_9 > 15_S_12_21_17_16 > 6_R_4_13_8_7 > 8_S_31_6_10_9 > 15_S_12_21_17_16 > ZINC01431775-578 $$$$ ZINC01436877 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 9.9067 0.7798 0.4662 C 0 0 0 0 0 0 11.1761 1.3884 0.5416 C 0 0 0 0 0 0 11.2819 2.7908 0.4897 C 0 0 0 0 0 0 10.1312 3.5871 0.3430 C 0 0 0 0 0 0 8.8638 2.9747 0.2706 C 0 0 0 0 0 0 8.7382 1.5664 0.3354 C 0 0 0 0 0 0 7.4169 0.9259 0.2569 C 0 0 0 0 0 0 7.1243 -0.3927 -0.0062 C 0 0 0 0 0 0 5.4132 -0.7207 0.0011 S 0 0 0 0 0 0 5.1384 0.9721 0.3794 C 0 0 0 0 0 0 6.2569 1.6849 0.4683 N 0 0 0 0 0 0 3.8832 1.5330 0.5394 N 0 0 0 0 0 0 2.6323 1.0629 0.3933 C 0 0 0 0 0 0 2.2306 -0.1394 1.0333 C 0 0 0 0 0 0 0.9130 -0.6301 0.8907 C 0 0 0 0 0 0 0.0200 0.1128 0.1037 C 0 0 0 0 0 0 0.4019 1.2859 -0.5127 C 0 0 0 0 0 0 1.7048 1.7949 -0.3864 C 0 0 0 0 0 0 -0.6483 1.7993 -1.2031 O 0 0 0 0 0 0 -1.7133 0.9054 -1.0026 C 0 0 0 0 0 0 -1.2810 -0.1476 -0.1794 O 0 0 0 0 0 0 12.8938 3.5663 0.5985 S 0 0 0 0 0 0 13.9091 2.5831 0.1926 O 0 0 0 0 0 0 12.8212 4.8822 -0.0534 O 0 0 0 0 0 0 13.0929 3.8422 2.3005 N 0 0 0 0 0 0 12.3871 4.9651 2.9496 C 0 0 0 0 0 0 11.1641 4.4786 3.7488 C 0 0 0 0 0 0 11.5494 3.3717 4.7373 C 0 0 0 0 0 0 12.2287 2.2207 3.9858 C 0 0 0 0 0 0 13.4485 2.7182 3.1891 C 0 0 0 0 0 0 9.8388 -0.2963 0.5170 H 0 0 0 0 0 0 12.0708 0.7912 0.6435 H 0 0 0 0 0 0 10.2292 4.6618 0.2913 H 0 0 0 0 0 0 7.9847 3.5936 0.1605 H 0 0 0 0 0 0 7.8117 -1.1959 -0.2160 H 0 0 0 0 0 0 3.9487 2.5391 0.5383 H 0 0 0 0 0 0 2.9305 -0.6896 1.6448 H 0 0 0 0 0 0 0.5999 -1.5437 1.3730 H 0 0 0 0 0 0 1.9775 2.7141 -0.8827 H 0 0 0 0 0 0 -2.0428 0.5074 -1.9632 H 0 0 0 0 0 0 -2.5436 1.4266 -0.5245 H 0 0 0 0 0 0 13.0865 5.4716 3.6155 H 0 0 0 0 0 0 12.0888 5.7050 2.2058 H 0 0 0 0 0 0 10.3945 4.1114 3.0705 H 0 0 0 0 0 0 10.7188 5.3171 4.2856 H 0 0 0 0 0 0 10.6651 3.0103 5.2631 H 0 0 0 0 0 0 12.2256 3.7702 5.4948 H 0 0 0 0 0 0 11.5114 1.7472 3.3158 H 0 0 0 0 0 0 12.5399 1.4494 4.6913 H 0 0 0 0 0 0 13.8873 1.9036 2.6116 H 0 0 0 0 0 0 14.2265 3.0551 3.8751 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 11 1 0 0 0 7 8 2 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 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01436877 > -1.5921 > 0.000104945 > 1 > ZINC01436877-579 $$$$ ZINC01443727 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.6260 -10.5307 -1.8379 C 0 0 0 0 0 0 -3.5551 -9.0293 -1.6521 C 0 0 0 0 0 0 -3.7471 -8.4635 -0.3764 C 0 0 0 0 0 0 -3.6803 -7.0680 -0.2028 C 0 0 0 0 0 0 -3.4172 -6.2156 -1.3025 C 0 0 0 0 0 0 -3.2224 -6.7952 -2.5797 C 0 0 0 0 0 0 -3.2913 -8.1907 -2.7527 C 0 0 0 0 0 0 -3.3464 -4.7971 -1.1270 N 0 0 0 0 0 0 -2.6802 -4.1861 -0.1410 C 0 0 0 0 0 0 -1.9952 -4.7066 0.7405 O 0 0 0 0 0 0 -2.8541 -2.6914 -0.2868 C 0 0 2 0 0 0 -3.4810 -2.3662 0.5450 H 0 0 0 0 0 0 -3.6210 -2.6468 -1.5285 N 0 0 0 0 0 0 -3.9456 -3.8937 -1.9269 C 0 0 0 0 0 0 -4.7023 -4.1500 -2.8632 O 0 0 0 0 0 0 -4.3078 -1.4570 -1.9424 C 0 0 0 0 0 0 -4.3299 -1.0641 -3.4050 C 0 0 0 0 0 0 -3.5222 -0.2540 -2.4235 C 0 0 0 0 0 0 -1.4865 -1.9547 -0.3211 C 0 0 0 0 0 0 -1.5243 -0.5285 0.2328 C 0 0 0 0 0 0 -2.4308 -0.1847 0.9876 O 0 0 0 0 0 0 -0.5150 0.2703 -0.1559 N 0 0 0 0 0 0 -0.2864 1.6407 0.1455 C 0 0 0 0 0 0 -1.2987 2.5296 0.5787 C 0 0 0 0 0 0 -0.9989 3.8819 0.8355 C 0 0 0 0 0 0 0.3147 4.3767 0.6574 C 0 0 0 0 0 0 1.3188 3.4881 0.2128 C 0 0 0 0 0 0 1.0205 2.1358 -0.0442 C 0 0 0 0 0 0 0.6654 5.8028 0.9223 C 0 0 0 0 0 0 1.7980 6.2637 0.7694 O 0 0 0 0 0 0 -0.3817 6.5344 1.3439 O 0 0 0 0 0 0 -0.1939 7.9075 1.6372 C 0 0 0 0 0 0 -4.3106 -10.9804 -1.1181 H 0 0 0 0 0 0 -3.9779 -10.7834 -2.8385 H 0 0 0 0 0 0 -2.6398 -10.9738 -1.6977 H 0 0 0 0 0 0 -3.9457 -9.0960 0.4767 H 0 0 0 0 0 0 -3.8308 -6.6596 0.7863 H 0 0 0 0 0 0 -3.0219 -6.1740 -3.4408 H 0 0 0 0 0 0 -3.1415 -8.6124 -3.7361 H 0 0 0 0 0 0 -5.2163 -1.2346 -1.3847 H 0 0 0 0 0 0 -3.7858 -1.6890 -4.1109 H 0 0 0 0 0 0 -5.2478 -0.6235 -3.7897 H 0 0 0 0 0 0 -3.8980 0.7296 -2.1476 H 0 0 0 0 0 0 -2.4423 -0.3241 -2.5253 H 0 0 0 0 0 0 -1.0905 -1.9518 -1.3368 H 0 0 0 0 0 0 -0.7528 -2.4876 0.2860 H 0 0 0 0 0 0 0.2028 -0.1743 -0.7045 H 0 0 0 0 0 0 -2.3177 2.1998 0.7158 H 0 0 0 0 0 0 -1.7948 4.5318 1.1695 H 0 0 0 0 0 0 2.3294 3.8440 0.0672 H 0 0 0 0 0 0 1.8123 1.4833 -0.3820 H 0 0 0 0 0 0 0.5396 8.0377 2.4340 H 0 0 0 0 0 0 0.1502 8.4496 0.7554 H 0 0 0 0 0 0 -1.1347 8.3500 1.9640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 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 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01443727 > 11_R_13_9_19_12 > 34.5849 > 5.09973e-05 > 1 > 11_R_13_9_19_12 > 11_R_13_9_19_12 > ZINC01443727-580 $$$$ ZINC01443729 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1905 8.4108 1.7354 C 0 0 0 0 0 0 -0.7530 7.3013 2.6001 C 0 0 0 0 0 0 -1.2392 7.5869 3.8911 C 0 0 0 0 0 0 -1.7586 6.5527 4.6911 C 0 0 0 0 0 0 -1.7946 5.2322 4.2048 C 0 0 0 0 0 0 -1.3128 4.9294 2.9082 C 0 0 0 0 0 0 -0.7937 5.9794 2.1119 C 0 0 0 0 0 0 -1.3547 3.5888 2.4111 N 0 0 0 0 0 0 -2.4161 2.7795 2.5031 C 0 0 0 0 0 0 -3.5384 3.0468 2.9409 O 0 0 0 0 0 0 -2.0797 1.4388 1.8856 C 0 0 2 0 0 0 -2.0212 0.6765 2.6651 H 0 0 0 0 0 0 -0.7417 1.7380 1.4012 N 0 0 0 0 0 0 -0.3418 2.9704 1.7723 C 0 0 0 0 0 0 0.7788 3.4347 1.5656 O 0 0 0 0 0 0 0.0967 0.7171 0.7740 C 0 0 0 0 0 0 0.2612 0.9672 -0.7125 C 0 0 0 0 0 0 1.4392 1.1955 -1.3113 C 0 0 0 0 0 0 -3.0879 1.0663 0.7725 C 0 0 0 0 0 0 -4.2031 0.1750 1.3147 C 0 0 0 0 0 0 -4.1366 -1.0372 1.1318 O 0 0 0 0 0 0 -5.1883 0.7999 1.9825 N 0 0 0 0 0 0 -6.3474 0.2514 2.5918 C 0 0 0 0 0 0 -6.9102 -0.9946 2.2287 C 0 0 0 0 0 0 -8.0751 -1.4629 2.8677 C 0 0 0 0 0 0 -8.7049 -0.6938 3.8751 C 0 0 0 0 0 0 -8.1445 0.5551 4.2246 C 0 0 0 0 0 0 -6.9799 1.0245 3.5866 C 0 0 0 0 0 0 -9.9386 -1.1621 4.5721 C 0 0 0 0 0 0 -10.5111 -0.5142 5.4502 O 0 0 0 0 0 0 -10.3628 -2.3646 4.1434 O 0 0 0 0 0 0 -11.5246 -2.9347 4.7193 C 0 0 0 0 0 0 0.6334 8.0435 1.1225 H 0 0 0 0 0 0 -0.9638 8.8020 1.0741 H 0 0 0 0 0 0 0.1869 9.2312 2.3465 H 0 0 0 0 0 0 -1.2153 8.5976 4.2734 H 0 0 0 0 0 0 -2.1309 6.7723 5.6811 H 0 0 0 0 0 0 -2.1985 4.4558 4.8386 H 0 0 0 0 0 0 -0.4187 5.7755 1.1188 H 0 0 0 0 0 0 -0.3413 -0.2717 0.9184 H 0 0 0 0 0 0 1.0741 0.6978 1.2607 H 0 0 0 0 0 0 -0.6373 0.9518 -1.3127 H 0 0 0 0 0 0 2.3605 1.2209 -0.7467 H 0 0 0 0 0 0 1.5004 1.3640 -2.3766 H 0 0 0 0 0 0 -3.5168 1.9468 0.2909 H 0 0 0 0 0 0 -2.5902 0.5079 -0.0197 H 0 0 0 0 0 0 -5.0303 1.7834 2.1665 H 0 0 0 0 0 0 -6.4679 -1.6070 1.4570 H 0 0 0 0 0 0 -8.4767 -2.4206 2.5698 H 0 0 0 0 0 0 -8.6092 1.1620 4.9893 H 0 0 0 0 0 0 -6.5732 1.9834 3.8756 H 0 0 0 0 0 0 -11.7290 -3.9031 4.2632 H 0 0 0 0 0 0 -11.3934 -3.0834 5.7920 H 0 0 0 0 0 0 -12.3920 -2.2925 4.5606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 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 13 1 0 0 0 11 19 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 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01443729 > 11_R_13_9_19_12 > 16.4292 > 8.85733e-05 > 1 > 11_R_13_9_19_12 > 11_R_13_9_19_12 > ZINC01443729-581 $$$$ ZINC01443803 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.4303 4.9317 -0.4786 C 0 0 0 0 0 0 -0.9840 4.3985 -1.8504 C 0 0 0 0 0 0 -0.3555 5.5204 -2.6869 C 0 0 0 0 0 0 -0.0075 3.2181 -1.7149 C 0 0 0 0 0 0 -0.6205 2.0802 -1.0521 N 0 0 0 0 0 0 -0.0288 0.8806 -0.7552 C 0 0 0 0 0 0 -0.8012 0.0366 -0.1069 N 0 0 0 0 0 0 -0.1951 -1.1124 0.1592 C 0 0 0 0 0 0 1.0472 -1.4451 -0.1538 N 0 0 0 0 0 0 1.6917 -0.4695 -0.7795 C 0 0 0 0 0 0 1.2211 0.7158 -1.1398 N 0 0 0 0 0 0 2.9368 -0.7622 -1.2007 O 0 0 0 0 0 0 3.9859 -0.4462 -0.3551 C 0 0 0 0 0 0 3.8404 0.1590 0.9646 C 0 0 0 0 0 0 4.9537 0.4324 1.6777 C 0 0 0 0 0 0 6.2940 0.1390 1.1743 C 0 0 0 0 0 0 7.3047 0.4322 1.8093 O 0 0 0 0 0 0 6.3140 -0.4678 -0.0579 N 0 0 0 0 0 0 5.1664 -0.7241 -0.8013 N 0 0 0 0 0 0 7.5580 -0.8312 -0.6571 C 0 0 0 0 0 0 8.5112 -1.6184 0.0329 C 0 0 0 0 0 0 9.7144 -1.9962 -0.5946 C 0 0 0 0 0 0 9.9716 -1.6031 -1.9216 C 0 0 0 0 0 0 9.0227 -0.8349 -2.6224 C 0 0 0 0 0 0 7.8198 -0.4558 -1.9951 C 0 0 0 0 0 0 -0.9418 -2.0711 0.8392 N 0 0 0 0 0 0 -2.3915 -1.9780 1.0210 C 0 0 0 0 0 0 -3.1018 -2.8352 -0.0426 C 0 0 0 0 0 0 -2.6615 -4.1882 0.0651 O 0 0 0 0 0 0 -1.2498 -4.3202 -0.0963 C 0 0 0 0 0 0 -0.5296 -3.4703 0.9665 C 0 0 0 0 0 0 -0.5771 5.2708 0.1100 H 0 0 0 0 0 0 -2.1132 5.7747 -0.5879 H 0 0 0 0 0 0 -1.9498 4.1701 0.1029 H 0 0 0 0 0 0 -1.8697 4.0529 -2.3866 H 0 0 0 0 0 0 -0.0734 5.1616 -3.6774 H 0 0 0 0 0 0 -1.0522 6.3477 -2.8258 H 0 0 0 0 0 0 0.5416 5.9172 -2.2103 H 0 0 0 0 0 0 0.8826 3.5169 -1.1588 H 0 0 0 0 0 0 0.3342 2.8949 -2.6996 H 0 0 0 0 0 0 -1.5685 2.1732 -0.7263 H 0 0 0 0 0 0 2.8697 0.3935 1.3745 H 0 0 0 0 0 0 4.8653 0.8839 2.6543 H 0 0 0 0 0 0 8.3257 -1.9307 1.0506 H 0 0 0 0 0 0 10.4394 -2.5883 -0.0554 H 0 0 0 0 0 0 10.8952 -1.8929 -2.4021 H 0 0 0 0 0 0 9.2162 -0.5362 -3.6424 H 0 0 0 0 0 0 7.0975 0.1308 -2.5438 H 0 0 0 0 0 0 -2.6489 -2.3371 2.0177 H 0 0 0 0 0 0 -2.7496 -0.9494 0.9752 H 0 0 0 0 0 0 -2.9048 -2.4538 -1.0459 H 0 0 0 0 0 0 -4.1813 -2.8016 0.1053 H 0 0 0 0 0 0 -0.9559 -4.0170 -1.1026 H 0 0 0 0 0 0 -0.9778 -5.3703 0.0128 H 0 0 0 0 0 0 0.5499 -3.5948 0.8784 H 0 0 0 0 0 0 -0.7882 -3.8281 1.9634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01443803 > -150.952 > 7.64499e-05 > 1 > ZINC01443803-582 $$$$ ZINC01445394 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.9731 3.4733 0.1999 C 0 0 0 0 0 0 5.4284 3.6927 1.4940 C 0 0 0 0 0 0 4.0688 3.4053 1.7677 C 0 0 0 0 0 0 3.3006 2.9010 0.7054 C 0 0 0 0 0 0 3.8264 2.6891 -0.5436 C 0 0 0 0 0 0 5.1701 2.9617 -0.8486 C 0 0 0 0 0 0 2.7373 2.1512 -1.3953 C 0 0 0 0 0 0 2.8534 1.8212 -2.5756 O 0 0 0 0 0 0 1.6293 2.1042 -0.6161 N 0 0 0 0 0 0 1.8734 2.4992 0.6572 C 0 0 0 0 0 0 1.0926 2.5295 1.6085 O 0 0 0 0 0 0 0.3687 1.5001 -1.0447 C 0 0 0 0 0 0 0.3404 -0.0020 -0.8187 C 0 0 0 0 0 0 0.7924 -0.8774 -1.8301 C 0 0 0 0 0 0 0.7857 -2.2699 -1.6139 C 0 0 0 0 0 0 0.3328 -2.7804 -0.3821 C 0 0 0 0 0 0 -0.1171 -1.9141 0.6318 C 0 0 0 0 0 0 -0.1100 -0.5220 0.4142 C 0 0 0 0 0 0 0.2765 -4.5492 -0.1071 S 0 0 0 0 0 0 0.6192 -5.2402 -1.3586 O 0 0 0 0 0 0 0.9722 -4.8635 1.1476 O 0 0 0 0 0 0 -1.3923 -4.8247 0.1787 N 0 0 1 0 0 0 -2.3388 -4.6378 -0.9242 C 0 0 0 0 0 0 -3.5041 -3.7688 -0.4069 C 0 0 0 0 0 0 -4.5413 -3.2925 -1.4424 C 0 0 0 0 0 0 -3.9644 -2.7775 -2.7771 C 0 0 0 0 0 0 -4.0618 -3.7781 -3.9471 C 0 0 0 0 0 0 -3.1782 -5.0402 -3.8670 C 0 0 0 0 0 0 -3.5846 -6.0421 -2.7667 C 0 0 0 0 0 0 -2.7158 -6.0221 -1.4940 C 0 0 0 0 0 0 7.0140 3.6977 0.0140 H 0 0 0 0 0 0 6.0602 4.0818 2.2800 H 0 0 0 0 0 0 3.6370 3.5626 2.7464 H 0 0 0 0 0 0 5.5670 2.7852 -1.8388 H 0 0 0 0 0 0 0.1956 1.7110 -2.1018 H 0 0 0 0 0 0 -0.4661 1.9617 -0.5137 H 0 0 0 0 0 0 1.1497 -0.4849 -2.7725 H 0 0 0 0 0 0 1.1240 -2.9481 -2.3841 H 0 0 0 0 0 0 -0.4640 -2.3295 1.5670 H 0 0 0 0 0 0 -0.4471 0.1433 1.1975 H 0 0 0 0 0 0 -1.5007 -5.7233 0.6442 H 0 0 0 0 0 0 -1.8134 -4.0787 -1.6966 H 0 0 0 0 0 0 -4.0230 -4.2877 0.4001 H 0 0 0 0 0 0 -3.0743 -2.8763 0.0511 H 0 0 0 0 0 0 -5.1014 -2.4797 -0.9780 H 0 0 0 0 0 0 -5.2911 -4.0614 -1.6197 H 0 0 0 0 0 0 -2.9464 -2.4057 -2.6579 H 0 0 0 0 0 0 -4.5449 -1.9001 -3.0662 H 0 0 0 0 0 0 -3.7926 -3.2451 -4.8602 H 0 0 0 0 0 0 -5.1028 -4.0731 -4.0864 H 0 0 0 0 0 0 -2.1212 -4.7804 -3.8011 H 0 0 0 0 0 0 -3.2748 -5.5522 -4.8255 H 0 0 0 0 0 0 -3.5137 -7.0485 -3.1816 H 0 0 0 0 0 0 -4.6386 -5.9331 -2.5176 H 0 0 0 0 0 0 -1.7900 -6.5499 -1.7310 H 0 0 0 0 0 0 -3.2062 -6.6207 -0.7254 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 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 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 30 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01445394 > 23.5011 > 0.000113832 > 1 > 22_R_19_23_41 > 22_R_19_23_41 > ZINC01445394-583 $$$$ ZINC01447213 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 13.6177 2.9229 1.5206 C 0 0 0 0 0 0 12.5991 3.8972 0.9225 C 0 0 0 0 0 0 11.3337 3.2637 0.8542 O 0 0 0 0 0 0 10.2808 3.9392 0.3550 C 0 0 0 0 0 0 10.3492 5.1003 -0.0524 O 0 0 0 0 0 0 9.0228 3.1367 0.3472 C 0 0 0 0 0 0 7.8350 3.7148 -0.1542 C 0 0 0 0 0 0 6.6319 2.9825 -0.1767 C 0 0 0 0 0 0 6.5946 1.6559 0.2981 C 0 0 0 0 0 0 7.7757 1.0749 0.8071 C 0 0 0 0 0 0 8.9791 1.8067 0.8294 C 0 0 0 0 0 0 5.4246 0.9917 0.2719 N 0 0 0 0 0 0 5.0585 -0.3463 0.1831 C 0 0 0 0 0 0 5.8933 -1.3913 0.1619 N 0 0 0 0 0 0 5.0889 -2.5131 0.0622 N 0 0 0 0 0 0 3.8432 -2.0309 0.0310 C 0 0 0 0 0 0 3.7593 -0.6952 0.1006 N 0 0 0 0 0 0 2.5441 0.0087 0.0794 C 0 0 0 0 0 0 1.3855 -0.7229 -0.0248 C 0 0 0 0 0 0 0.2162 0.1186 -0.0356 C 0 0 0 0 0 0 0.5326 1.4576 0.0608 C 0 0 0 0 0 0 2.2533 1.7185 0.1665 S 0 0 0 0 0 0 -0.3990 2.6260 0.0821 C 0 0 0 0 0 0 -1.1991 -0.3836 -0.1393 C 0 0 0 0 0 0 1.4195 -2.2338 -0.1151 C 0 0 0 0 0 0 0.3813 -2.8898 -0.2285 O 0 0 0 0 0 0 2.6505 -2.8188 -0.0709 N 0 0 0 0 0 0 2.7719 -4.2842 -0.1470 C 0 0 0 0 0 0 2.7758 -4.7692 -1.5850 C 0 0 0 0 0 0 3.8034 -5.4086 -2.1631 C 0 0 0 0 0 0 14.6033 3.3837 1.5854 H 0 0 0 0 0 0 13.3243 2.6171 2.5251 H 0 0 0 0 0 0 13.7074 2.0253 0.9082 H 0 0 0 0 0 0 12.9136 4.2051 -0.0759 H 0 0 0 0 0 0 12.5310 4.7958 1.5375 H 0 0 0 0 0 0 7.8432 4.7293 -0.5277 H 0 0 0 0 0 0 5.7427 3.4531 -0.5696 H 0 0 0 0 0 0 7.7752 0.0647 1.1896 H 0 0 0 0 0 0 9.8650 1.3299 1.2227 H 0 0 0 0 0 0 4.6312 1.6036 0.1797 H 0 0 0 0 0 0 -1.0815 2.5632 0.9299 H 0 0 0 0 0 0 0.1460 3.5669 0.1642 H 0 0 0 0 0 0 -0.9934 2.6656 -0.8310 H 0 0 0 0 0 0 -1.3530 -0.9363 -1.0665 H 0 0 0 0 0 0 -1.4393 -1.0556 0.6851 H 0 0 0 0 0 0 -1.9339 0.4203 -0.1205 H 0 0 0 0 0 0 3.6726 -4.6272 0.3635 H 0 0 0 0 0 0 1.9491 -4.7697 0.3808 H 0 0 0 0 0 0 1.8785 -4.5800 -2.1587 H 0 0 0 0 0 0 3.7495 -5.7360 -3.1912 H 0 0 0 0 0 0 4.7155 -5.6125 -1.6198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 27 1 0 0 0 16 17 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 19 25 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 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC01447213 > 5.13206 > 5.07676e-05 > 1 > ZINC01447213-584 $$$$ ZINC01466399 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -3.1709 -0.9931 -2.3246 C 0 0 0 0 0 0 -3.5867 0.3734 -2.8208 C 0 0 0 0 0 0 -3.9529 0.6023 -4.1540 C 0 0 0 0 0 0 -4.3063 1.9192 -4.4788 C 0 0 0 0 0 0 -4.2845 2.9030 -3.5643 N 0 0 0 0 0 0 -3.9285 2.5732 -2.3292 C 0 0 0 0 0 0 -3.5830 1.3621 -1.9160 N 0 0 0 0 0 0 -3.9043 3.6206 -1.4475 N 0 0 0 0 0 0 -3.4624 3.6526 0.2192 S 0 0 0 0 0 0 -4.6026 3.0982 0.9667 O 0 0 0 0 0 0 -3.0130 5.0334 0.4589 O 0 0 0 0 0 0 -2.0453 2.5617 0.3508 C 0 0 0 0 0 0 -2.1779 1.3059 0.9746 C 0 0 0 0 0 0 -1.0637 0.4477 1.0572 C 0 0 0 0 0 0 0.1838 0.8536 0.5370 C 0 0 0 0 0 0 0.3034 2.1086 -0.1033 C 0 0 0 0 0 0 -0.8101 2.9679 -0.1886 C 0 0 0 0 0 0 1.2706 -0.0116 0.6037 N 0 0 0 0 0 0 2.2716 0.1710 1.4112 C 0 0 0 0 0 0 2.4671 1.1125 2.4491 N 0 0 0 0 0 0 3.7469 1.0562 2.9965 C 0 0 0 0 0 0 4.5346 0.0922 2.5244 C 0 0 0 0 0 0 3.7596 -0.8813 1.3094 S 0 0 0 0 0 0 4.1792 2.0529 4.0583 C 0 0 0 0 0 0 1.3914 1.8195 3.1566 C 0 0 0 0 0 0 0.6555 0.9324 4.1415 C 0 0 0 0 0 0 0.5186 1.2016 5.4485 C 0 0 0 0 0 0 -4.7173 2.3047 -5.8823 C 0 0 0 0 0 0 -2.2671 -0.9160 -1.7189 H 0 0 0 0 0 0 -3.9604 -1.4236 -1.7090 H 0 0 0 0 0 0 -2.9688 -1.6701 -3.1541 H 0 0 0 0 0 0 -3.9606 -0.1898 -4.8887 H 0 0 0 0 0 0 -4.1921 4.4929 -1.8468 H 0 0 0 0 0 0 -3.1382 1.0038 1.3655 H 0 0 0 0 0 0 -1.1677 -0.5217 1.5221 H 0 0 0 0 0 0 1.2497 2.4142 -0.5256 H 0 0 0 0 0 0 -0.7303 3.9317 -0.6691 H 0 0 0 0 0 0 5.5517 -0.1094 2.8248 H 0 0 0 0 0 0 3.9763 3.0756 3.7397 H 0 0 0 0 0 0 3.6581 1.8629 4.9971 H 0 0 0 0 0 0 5.2501 1.9753 4.2476 H 0 0 0 0 0 0 1.7815 2.6836 3.6908 H 0 0 0 0 0 0 0.6720 2.2577 2.4730 H 0 0 0 0 0 0 0.2143 0.0327 3.7361 H 0 0 0 0 0 0 0.9421 2.0933 5.8875 H 0 0 0 0 0 0 -0.0224 0.5306 6.0999 H 0 0 0 0 0 0 -3.8423 2.6008 -6.4602 H 0 0 0 0 0 0 -5.2013 1.4692 -6.3876 H 0 0 0 0 0 0 -5.4168 3.1410 -5.8643 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 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 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 25 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 24 39 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 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 > ZINC01466399 > -111.014 > 0.000170898 > 1 > ZINC01466399-585 $$$$ ZINC01467362 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7794 1.6504 10.6779 C 0 0 0 0 0 0 1.2646 0.3254 10.1088 C 0 0 0 0 0 0 0.6287 0.5678 8.8660 O 0 0 0 0 0 0 0.1005 -0.4653 8.1809 C 0 0 0 0 0 0 0.1324 -1.6309 8.5791 O 0 0 0 0 0 0 -0.5277 -0.0501 6.8925 C 0 0 0 0 0 0 -1.1111 -1.0308 6.0596 C 0 0 0 0 0 0 -1.7098 -0.6746 4.8354 C 0 0 0 0 0 0 -1.7296 0.6765 4.4172 C 0 0 0 0 0 0 -1.1595 1.6597 5.2518 C 0 0 0 0 0 0 -0.5599 1.3018 6.4752 C 0 0 0 0 0 0 -2.3340 1.1146 3.2092 N 0 0 0 0 0 0 -2.5979 0.4188 2.0886 C 0 0 0 0 0 0 -2.2937 -0.7594 1.9132 O 0 0 0 0 0 0 -3.2314 1.2511 1.0709 C 0 0 0 0 0 0 -4.4700 1.7942 1.2506 C 0 0 0 0 0 0 -5.0743 2.5275 0.2317 N 0 0 0 0 0 0 -4.5049 2.6446 -1.0279 C 0 0 0 0 0 0 -5.0245 3.2245 -2.0943 N 0 0 0 0 0 0 -4.0128 2.9879 -2.9888 C 0 0 0 0 0 0 -2.9566 2.3195 -2.5198 N 0 0 0 0 0 0 -3.3001 2.1173 -1.2267 N 0 0 0 0 0 0 -2.4700 1.4226 -0.2510 C 0 0 1 0 0 0 -2.2806 0.4256 -0.6520 H 0 0 0 0 0 0 -1.1389 2.1470 -0.0546 C 0 0 0 0 0 0 0.0761 1.4468 -0.1984 C 0 0 0 0 0 0 1.3027 2.1052 0.0113 C 0 0 0 0 0 0 1.3413 3.4680 0.3653 C 0 0 0 0 0 0 0.1189 4.1696 0.5114 C 0 0 0 0 0 0 -1.1093 3.5119 0.3057 C 0 0 0 0 0 0 2.5856 4.0297 0.5496 O 0 0 0 0 0 0 2.6568 5.4120 0.8650 C 0 0 0 0 0 0 -5.3374 1.6417 2.4937 C 0 0 0 0 0 0 2.2748 1.4939 11.6361 H 0 0 0 0 0 0 2.4978 2.1143 10.0017 H 0 0 0 0 0 0 0.9613 2.3537 10.8350 H 0 0 0 0 0 0 0.5590 -0.1340 10.8027 H 0 0 0 0 0 0 2.0922 -0.3724 9.9717 H 0 0 0 0 0 0 -1.1027 -2.0701 6.3577 H 0 0 0 0 0 0 -2.1528 -1.4560 4.2357 H 0 0 0 0 0 0 -1.1661 2.6991 4.9576 H 0 0 0 0 0 0 -0.1244 2.0786 7.0869 H 0 0 0 0 0 0 -2.5443 2.0974 3.1516 H 0 0 0 0 0 0 -6.0038 2.9061 0.3390 H 0 0 0 0 0 0 -4.0587 3.3158 -4.0174 H 0 0 0 0 0 0 0.0745 0.3989 -0.4630 H 0 0 0 0 0 0 2.2278 1.5588 -0.1001 H 0 0 0 0 0 0 0.0967 5.2144 0.7795 H 0 0 0 0 0 0 -2.0316 4.0627 0.4200 H 0 0 0 0 0 0 2.1673 5.6294 1.8152 H 0 0 0 0 0 0 3.7022 5.7059 0.9584 H 0 0 0 0 0 0 2.2115 6.0237 0.0792 H 0 0 0 0 0 0 -4.8992 2.1660 3.3434 H 0 0 0 0 0 0 -6.3409 2.0418 2.3433 H 0 0 0 0 0 0 -5.4444 0.5889 2.7606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 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 33 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC01467362 > 23_S_22_15_25_24 > 31.8927 > 8.4738e-05 > 1 > 23_S_22_15_25_24 > 23_S_22_15_25_24 > ZINC01467362-586 $$$$ ZINC01470007 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 9.9518 -8.6516 -3.0952 C 0 0 0 0 0 0 9.2815 -8.0642 -4.2000 O 0 0 0 0 0 0 8.1160 -7.3640 -3.9670 C 0 0 0 0 0 0 7.5496 -7.1918 -2.6802 C 0 0 0 0 0 0 6.3572 -6.4645 -2.5149 C 0 0 0 0 0 0 5.7074 -5.8951 -3.6307 C 0 0 0 0 0 0 6.2700 -6.0662 -4.9128 C 0 0 0 0 0 0 7.4715 -6.7975 -5.0908 C 0 0 0 0 0 0 8.0685 -6.9975 -6.3189 O 0 0 0 0 0 0 7.4484 -6.4572 -7.4754 C 0 0 0 0 0 0 4.4592 -5.1285 -3.4878 C 0 0 0 0 0 0 3.9014 -4.9376 -2.3458 N 0 0 0 0 0 0 2.7545 -4.2168 -2.3229 N 0 0 0 0 0 0 2.0462 -3.9637 -1.2119 C 0 0 0 0 0 0 2.3233 -4.4115 -0.1003 O 0 0 0 0 0 0 0.8080 -3.1386 -1.4193 C 0 0 0 0 0 0 -0.3527 -3.4202 -0.6634 C 0 0 0 0 0 0 -1.5187 -2.6459 -0.8294 C 0 0 0 0 0 0 -1.5175 -1.5681 -1.7342 C 0 0 0 0 0 0 -0.3691 -1.2785 -2.4963 C 0 0 0 0 0 0 0.7955 -2.0562 -2.3327 C 0 0 0 0 0 0 -2.9983 -0.5781 -1.9361 S 0 0 0 0 0 0 -4.1617 -1.4399 -1.6802 O 0 0 0 0 0 0 -2.8829 0.1710 -3.1966 O 0 0 0 0 0 0 -2.9176 0.5770 -0.6421 N 0 0 0 0 0 0 -2.2315 1.8673 -0.8104 C 0 0 0 0 0 0 -0.7013 1.7738 -0.6746 C 0 0 0 0 0 0 -0.1590 0.9675 0.5220 C 0 0 0 0 0 0 -1.0629 0.9302 1.7659 C 0 0 0 0 0 0 -2.1754 -0.1284 1.6579 C 0 0 0 0 0 0 -3.3456 0.2357 0.7261 C 0 0 0 0 0 0 9.3244 -9.3902 -2.5946 H 0 0 0 0 0 0 10.8451 -9.1654 -3.4500 H 0 0 0 0 0 0 10.2705 -7.8971 -2.3748 H 0 0 0 0 0 0 8.0107 -7.6087 -1.7986 H 0 0 0 0 0 0 5.9455 -6.3481 -1.5217 H 0 0 0 0 0 0 5.7637 -5.6264 -5.7575 H 0 0 0 0 0 0 7.3873 -5.3694 -7.4239 H 0 0 0 0 0 0 8.0435 -6.7117 -8.3524 H 0 0 0 0 0 0 6.4504 -6.8716 -7.6237 H 0 0 0 0 0 0 4.0093 -4.7182 -4.3935 H 0 0 0 0 0 0 2.4211 -3.8686 -3.2072 H 0 0 0 0 0 0 -0.3474 -4.2377 0.0452 H 0 0 0 0 0 0 -2.4126 -2.8633 -0.2626 H 0 0 0 0 0 0 -0.3886 -0.4535 -3.1938 H 0 0 0 0 0 0 1.6783 -1.8030 -2.9019 H 0 0 0 0 0 0 -2.6234 2.5808 -0.0848 H 0 0 0 0 0 0 -2.4882 2.2817 -1.7865 H 0 0 0 0 0 0 -0.3204 2.7935 -0.6049 H 0 0 0 0 0 0 -0.2734 1.3787 -1.5951 H 0 0 0 0 0 0 0.0530 -0.0545 0.2070 H 0 0 0 0 0 0 0.8111 1.3826 0.7980 H 0 0 0 0 0 0 -0.4411 0.6684 2.6229 H 0 0 0 0 0 0 -1.4736 1.9156 1.9882 H 0 0 0 0 0 0 -2.5875 -0.2936 2.6542 H 0 0 0 0 0 0 -1.7442 -1.0854 1.3700 H 0 0 0 0 0 0 -3.9037 1.0753 1.1419 H 0 0 0 0 0 0 -4.0542 -0.5927 0.6885 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 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC01470007 > 28.3629 > 8.86969e-05 > 1 > ZINC01470007-587 $$$$ ZINC01471629 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.9354 10.6469 2.6163 C 0 0 0 0 0 0 -4.2737 9.6932 3.6118 O 0 0 0 0 0 0 -4.2606 8.3568 3.2669 C 0 0 0 0 0 0 -4.0466 7.8899 1.9476 C 0 0 0 0 0 0 -4.0378 6.5096 1.6658 C 0 0 0 0 0 0 -4.2421 5.5830 2.7092 C 0 0 0 0 0 0 -4.4638 6.0262 4.0348 C 0 0 0 0 0 0 -4.4772 7.4140 4.2990 C 0 0 0 0 0 0 -4.6827 7.8418 5.5856 O 0 0 0 0 0 0 -6.0170 8.2510 5.8304 C 0 0 0 0 0 0 -4.6817 5.1764 5.1002 O 0 0 0 0 0 0 -4.5947 3.7778 4.8759 C 0 0 0 0 0 0 -3.8052 6.0202 0.2363 C 0 0 1 0 0 0 -3.7357 6.8790 -0.4344 H 0 0 0 0 0 0 -2.4864 5.2686 0.1179 C 0 0 0 0 0 0 -2.4449 3.9420 -0.1035 C 0 0 0 0 0 0 -1.1796 3.2181 -0.1878 C 0 0 0 0 0 0 -1.1039 1.8237 -0.3887 C 0 0 0 0 0 0 0.1529 1.1907 -0.4517 C 0 0 0 0 0 0 1.3309 1.9505 -0.3135 C 0 0 0 0 0 0 1.2524 3.3428 -0.1131 C 0 0 0 0 0 0 -0.0023 3.9817 -0.0497 C 0 0 0 0 0 0 -0.0512 5.3457 0.1410 O 0 0 0 0 0 0 -1.2217 6.0594 0.2148 C 0 0 0 0 0 0 -1.2060 7.2838 0.3332 O 0 0 0 0 0 0 -3.5811 3.1900 -0.2831 O 0 0 0 0 0 0 -4.7969 3.8065 -0.4610 C 0 0 0 0 0 0 -4.9633 5.1456 -0.2567 C 0 0 0 0 0 0 -6.2424 5.8969 -0.4820 C 0 0 0 0 0 0 -6.2961 7.1243 -0.5857 O 0 0 0 0 0 0 -7.3407 5.1151 -0.5656 O 0 0 0 0 0 0 -8.6090 5.7225 -0.7469 C 0 0 0 0 0 0 -5.7439 2.8915 -0.8800 N 0 0 0 0 0 0 -3.9317 11.6425 3.0594 H 0 0 0 0 0 0 -2.9398 10.4637 2.2092 H 0 0 0 0 0 0 -4.6641 10.6504 1.8047 H 0 0 0 0 0 0 -3.8823 8.5771 1.1318 H 0 0 0 0 0 0 -4.2289 4.5314 2.4684 H 0 0 0 0 0 0 -6.2938 9.1095 5.2174 H 0 0 0 0 0 0 -6.7186 7.4395 5.6319 H 0 0 0 0 0 0 -6.1236 8.5384 6.8761 H 0 0 0 0 0 0 -4.7501 3.2532 5.8184 H 0 0 0 0 0 0 -5.3621 3.4379 4.1792 H 0 0 0 0 0 0 -3.6109 3.4944 4.4992 H 0 0 0 0 0 0 -2.0056 1.2379 -0.4937 H 0 0 0 0 0 0 0.2132 0.1226 -0.6054 H 0 0 0 0 0 0 2.2959 1.4663 -0.3612 H 0 0 0 0 0 0 2.1568 3.9246 -0.0082 H 0 0 0 0 0 0 -8.8368 6.3984 0.0786 H 0 0 0 0 0 0 -8.6386 6.2896 -1.6783 H 0 0 0 0 0 0 -9.3862 4.9596 -0.7870 H 0 0 0 0 0 0 -6.7185 3.1595 -0.9479 H 0 0 0 0 0 0 -5.5480 1.9016 -0.9138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 38 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 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 28 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 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 33 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC01471629 > 13_R_15_28_5_14 > 52.0212 > 5.82446e-05 > 1 > 13_R_15_28_5_14 > 13_R_15_28_5_14 > ZINC01471629-588 $$$$ ZINC01482989 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.3096 4.9794 -2.4923 C 0 0 0 0 0 0 -2.4794 4.0572 -3.3943 C 0 0 0 0 0 0 -2.2063 2.7122 -2.7594 C 0 0 0 0 0 0 -1.5271 2.5104 -1.4778 C 0 0 0 0 0 0 -1.4252 1.1727 -1.1712 N 0 0 0 0 0 0 -1.9648 0.4977 -2.1560 N 0 0 0 0 0 0 -2.4163 1.3382 -3.0654 C 0 0 0 0 0 0 -2.9461 0.7246 -4.0741 N 0 0 0 0 0 0 -2.7721 -0.5909 -3.6547 C 0 0 0 0 0 0 -2.1479 -0.7855 -2.4729 N 0 0 0 0 0 0 -3.1751 -1.7507 -4.4990 C 0 0 0 0 0 0 -2.0568 -2.1735 -5.4583 C 0 0 0 0 0 0 -0.7773 0.6183 0.0064 C 0 0 0 0 0 0 -1.2018 1.3462 1.2690 C 0 0 0 0 0 0 -0.3490 2.2962 1.8649 C 0 0 0 0 0 0 -0.7520 2.9760 3.0296 C 0 0 0 0 0 0 -2.0019 2.7132 3.6343 C 0 0 0 0 0 0 -2.8443 1.7528 3.0279 C 0 0 0 0 0 0 -2.4537 1.0771 1.8552 C 0 0 0 0 0 0 -2.4424 3.4370 4.8493 C 0 0 0 0 0 0 -3.7470 3.9877 4.8581 C 0 0 0 0 0 0 -4.2360 4.7073 5.9637 C 0 0 0 0 0 0 -3.4174 4.8924 7.0891 C 0 0 0 0 0 0 -2.1193 4.3519 7.0960 C 0 0 0 0 0 0 -1.6161 3.6216 5.9968 C 0 0 0 0 0 0 -0.2452 3.0873 6.1137 C 0 0 0 0 0 0 0.0184 1.7783 6.2067 N 0 5 0 0 0 0 1.3546 1.7626 6.3346 N 0 0 0 0 0 0 1.8314 3.0195 6.3364 N 0 0 0 0 0 0 0.8209 3.8929 6.2106 N 0 0 0 0 0 0 -4.2725 4.5281 -2.2508 H 0 0 0 0 0 0 -2.7942 5.1875 -1.5540 H 0 0 0 0 0 0 -3.5024 5.9336 -2.9828 H 0 0 0 0 0 0 -1.5261 4.5257 -3.6394 H 0 0 0 0 0 0 -3.0006 3.8873 -4.3371 H 0 0 0 0 0 0 -1.1224 3.2344 -0.7802 H 0 0 0 0 0 0 -3.4493 -2.5841 -3.8513 H 0 0 0 0 0 0 -4.0702 -1.4833 -5.0609 H 0 0 0 0 0 0 -2.3642 -3.0210 -6.0700 H 0 0 0 0 0 0 -1.7880 -1.3536 -6.1250 H 0 0 0 0 0 0 -1.1616 -2.4617 -4.9061 H 0 0 0 0 0 0 -1.0303 -0.4395 0.0945 H 0 0 0 0 0 0 0.3034 0.6778 -0.1263 H 0 0 0 0 0 0 0.6233 2.5065 1.4452 H 0 0 0 0 0 0 -0.0778 3.6909 3.4813 H 0 0 0 0 0 0 -3.7987 1.5224 3.4764 H 0 0 0 0 0 0 -3.1128 0.3459 1.4112 H 0 0 0 0 0 0 -4.3799 3.8652 3.9923 H 0 0 0 0 0 0 -5.2336 5.1197 5.9443 H 0 0 0 0 0 0 -3.7755 5.4447 7.9447 H 0 0 0 0 0 0 -1.4762 4.4849 7.9541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 10 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 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 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 M CHG 1 27 -1 M END > ZINC01482989 > 49.1582 > 6.9173e-05 > 1 > ZINC01482989-589 $$$$ ZINC01484454 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.7404 6.5706 -1.2117 C 0 0 0 0 0 0 2.4802 5.9061 0.1475 C 0 0 0 0 0 0 1.1559 6.4007 0.7565 C 0 0 0 0 0 0 2.5787 4.3807 0.0284 C 0 0 0 0 0 0 1.4091 3.6044 -0.1943 C 0 0 0 0 0 0 1.4422 2.1956 -0.3228 C 0 0 0 0 0 0 2.6843 1.5224 -0.2369 C 0 0 0 0 0 0 3.8333 2.2959 -0.0313 C 0 0 0 0 0 0 3.8186 3.6872 0.0991 C 0 0 0 0 0 0 5.1996 4.2639 0.2776 C 0 0 0 0 0 0 5.4854 5.4591 0.3472 O 0 0 0 0 0 0 6.1481 3.2359 0.2820 N 0 0 0 0 0 0 5.4801 1.6789 0.0656 S 0 0 0 0 0 0 5.6742 0.9112 1.3038 O 0 0 0 0 0 0 5.8938 1.1600 -1.2470 O 0 0 0 0 0 0 7.5593 3.4813 -0.0238 C 0 0 0 0 0 0 7.5769 3.6198 -1.4346 O 0 0 0 0 0 0 8.5471 4.3185 -2.0430 C 0 0 0 0 0 0 9.5079 4.8444 -1.4790 O 0 0 0 0 0 0 8.3090 4.3967 -3.5668 C 0 0 2 0 0 0 9.5206 4.9902 -4.3078 C 0 0 0 0 0 0 7.0431 5.2214 -3.8544 C 0 0 0 0 0 0 6.9339 6.5476 -3.3702 C 0 0 0 0 0 0 5.7758 7.3110 -3.6124 C 0 0 0 0 0 0 4.7115 6.7613 -4.3499 C 0 0 0 0 0 0 4.8088 5.4487 -4.8464 C 0 0 0 0 0 0 5.9672 4.6850 -4.6040 C 0 0 0 0 0 0 8.1884 3.0648 -4.0339 O 0 0 0 0 0 0 0.2369 1.5633 -0.5324 O 0 0 0 0 0 0 0.2357 0.1491 -0.6691 C 0 0 0 0 0 0 3.7217 6.3008 -1.6024 H 0 0 0 0 0 0 1.9975 6.2690 -1.9506 H 0 0 0 0 0 0 2.7114 7.6575 -1.1326 H 0 0 0 0 0 0 3.2429 6.2455 0.8466 H 0 0 0 0 0 0 0.9550 5.9153 1.7122 H 0 0 0 0 0 0 1.1958 7.4747 0.9413 H 0 0 0 0 0 0 0.3044 6.2264 0.0991 H 0 0 0 0 0 0 0.4446 4.0815 -0.2793 H 0 0 0 0 0 0 2.7876 0.4522 -0.3320 H 0 0 0 0 0 0 7.9135 4.3698 0.5051 H 0 0 0 0 0 0 8.1649 2.6276 0.2839 H 0 0 0 0 0 0 10.4256 4.4121 -4.1173 H 0 0 0 0 0 0 9.3541 4.9975 -5.3851 H 0 0 0 0 0 0 9.7178 6.0168 -3.9983 H 0 0 0 0 0 0 7.7415 6.9883 -2.8025 H 0 0 0 0 0 0 5.7051 8.3199 -3.2319 H 0 0 0 0 0 0 3.8232 7.3471 -4.5375 H 0 0 0 0 0 0 3.9960 5.0271 -5.4202 H 0 0 0 0 0 0 6.0185 3.6848 -5.0093 H 0 0 0 0 0 0 7.5506 2.6407 -3.4749 H 0 0 0 0 0 0 0.8271 -0.1693 -1.5286 H 0 0 0 0 0 0 0.6128 -0.3392 0.2305 H 0 0 0 0 0 0 -0.7861 -0.1961 -0.8270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 39 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 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 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC01484454 > 20_S_28_18_22_21 > 5.76326 > 8.54633e-05 > 1 > 20_S_28_18_22_21 > 20_S_28_18_22_21 > ZINC01484454-590 $$$$ ZINC01485252 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5465 0.8200 2.0326 C 0 0 0 0 0 0 1.4127 0.7598 1.0651 C 0 0 0 0 0 0 0.8070 1.7046 0.2751 C 0 0 0 0 0 0 -0.2114 1.0826 -0.4341 N 0 0 0 0 0 0 -0.1820 -0.1890 -0.0357 C 0 0 0 0 0 0 0.7936 -0.4472 0.8785 O 0 0 0 0 0 0 -1.0272 -1.3053 -0.4431 C 0 0 0 0 0 0 -1.0574 -2.6220 -0.0727 C 0 0 0 0 0 0 -2.1083 -3.2290 -0.8166 C 0 0 0 0 0 0 -2.6428 -2.2362 -1.5883 C 0 0 0 0 0 0 -1.9953 -1.0580 -1.3733 O 0 0 0 0 0 0 1.1177 3.1628 0.1126 C 0 0 0 0 0 0 1.6164 3.7174 1.3214 O 0 0 0 0 0 0 2.0367 5.0303 1.3279 C 0 0 0 0 0 0 1.8513 5.9220 0.2421 C 0 0 0 0 0 0 2.3045 7.2509 0.3237 C 0 0 0 0 0 0 2.9483 7.7069 1.4888 C 0 0 0 0 0 0 3.1332 6.8266 2.5734 C 0 0 0 0 0 0 2.6804 5.4851 2.5014 C 0 0 0 0 0 0 2.8337 4.5699 3.5230 O 0 0 0 0 0 0 3.4528 4.9961 4.7266 C 0 0 0 0 0 0 3.4291 9.1421 1.5796 C 0 0 0 0 0 0 2.3280 10.0817 2.0913 C 0 0 0 0 0 0 2.8001 11.5401 2.2095 C 0 0 0 0 0 0 1.6964 12.4856 2.7218 C 0 0 1 0 0 0 1.3032 12.1645 3.6870 H 0 0 0 0 0 0 2.1523 13.9217 2.8132 C 0 0 0 0 0 0 3.0848 14.3323 3.4987 O 0 0 0 0 0 0 1.3782 14.6339 2.0171 N 0 0 0 0 0 0 0.4664 13.9049 1.3739 C 0 0 0 0 0 0 -0.3623 14.3228 0.5739 O 0 0 0 0 0 0 0.6470 12.6249 1.7805 O 0 0 0 0 0 0 2.7890 -0.1694 2.4200 H 0 0 0 0 0 0 3.4382 1.2276 1.5564 H 0 0 0 0 0 0 2.2965 1.4640 2.8764 H 0 0 0 0 0 0 -0.3977 -3.0816 0.6486 H 0 0 0 0 0 0 -2.4323 -4.2594 -0.7910 H 0 0 0 0 0 0 -3.4463 -2.1939 -2.3100 H 0 0 0 0 0 0 1.8533 3.2890 -0.6830 H 0 0 0 0 0 0 0.2147 3.6971 -0.1859 H 0 0 0 0 0 0 1.3577 5.6137 -0.6662 H 0 0 0 0 0 0 2.1509 7.9192 -0.5115 H 0 0 0 0 0 0 3.6260 7.2019 3.4563 H 0 0 0 0 0 0 4.4802 5.3188 4.5538 H 0 0 0 0 0 0 2.8923 5.8039 5.1990 H 0 0 0 0 0 0 3.4833 4.1627 5.4283 H 0 0 0 0 0 0 4.2998 9.1876 2.2355 H 0 0 0 0 0 0 3.7723 9.4646 0.5954 H 0 0 0 0 0 0 1.4693 10.0284 1.4199 H 0 0 0 0 0 0 1.9776 9.7321 3.0636 H 0 0 0 0 0 0 3.6514 11.5856 2.8910 H 0 0 0 0 0 0 3.1663 11.8892 1.2426 H 0 0 0 0 0 0 1.4719 15.6271 1.8933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 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 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 32 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M END > ZINC01485252 > 25_S_32_27_24_26 > 1.08863 > 6.54189e-05 > 1 > 25_S_32_27_24_26 > 25_S_32_27_24_26 > ZINC01485252-591 $$$$ ZINC01488510 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.3274 17.6418 -0.8563 C 0 0 0 0 0 0 3.8168 17.4194 -0.7478 C 0 0 0 0 0 0 3.5436 16.0302 -0.8340 O 0 0 0 0 0 0 2.2636 15.5948 -0.7620 C 0 0 0 0 0 0 1.3185 16.3721 -0.6218 O 0 0 0 0 0 0 2.1544 14.1054 -0.8706 C 0 0 0 0 0 0 3.2507 13.3240 -1.0222 C 0 0 0 0 0 0 3.2462 11.9328 -1.1312 N 0 0 0 0 0 0 2.0697 11.2460 -1.0896 C 0 0 0 0 0 0 2.0328 9.8323 -1.2012 C 0 0 0 0 0 0 0.8136 9.1220 -1.1669 C 0 0 0 0 0 0 -0.3949 9.8404 -0.9975 C 0 0 0 0 0 0 -0.3761 11.2401 -0.8908 C 0 0 0 0 0 0 0.8440 11.9492 -0.9353 C 0 0 0 0 0 0 0.8223 13.4389 -0.8129 C 0 0 0 0 0 0 -0.2493 14.0334 -0.6723 O 0 0 0 0 0 0 -1.5626 9.1891 -0.8955 N 0 0 0 0 0 0 0.8046 7.7707 -1.3022 N 0 0 0 0 0 0 0.1933 7.1555 -2.4825 C 0 0 0 0 0 0 -0.4010 5.7698 -2.1730 C 0 0 0 0 0 0 0.5699 4.9177 -1.4832 N 0 0 0 0 0 0 1.0846 5.5377 -0.2609 C 0 0 0 0 0 0 1.7134 6.9145 -0.5440 C 0 0 0 0 0 0 1.0617 3.7733 -2.0167 C 0 0 0 0 0 0 2.3833 3.3177 -1.7965 C 0 0 0 0 0 0 2.8189 2.1130 -2.3881 C 0 0 0 0 0 0 1.9270 1.3758 -3.1906 C 0 0 0 0 0 0 0.6210 1.8606 -3.3838 C 0 0 0 0 0 0 4.5328 11.2575 -1.2962 C 0 0 0 0 0 0 5.8579 17.1312 -0.0524 H 0 0 0 0 0 0 5.7117 17.2687 -1.8057 H 0 0 0 0 0 0 5.5669 18.7034 -0.7930 H 0 0 0 0 0 0 3.2993 17.9496 -1.5489 H 0 0 0 0 0 0 3.4450 17.8125 0.1997 H 0 0 0 0 0 0 4.2399 13.7574 -1.0695 H 0 0 0 0 0 0 2.9436 9.2731 -1.3351 H 0 0 0 0 0 0 -1.3033 11.7824 -0.7655 H 0 0 0 0 0 0 -1.4626 8.2295 -0.6052 H 0 0 0 0 0 0 -2.3315 9.6822 -0.4633 H 0 0 0 0 0 0 0.9596 7.0645 -3.2539 H 0 0 0 0 0 0 -0.5774 7.8025 -2.9061 H 0 0 0 0 0 0 -0.7479 5.3212 -3.1037 H 0 0 0 0 0 0 -1.2811 5.8813 -1.5383 H 0 0 0 0 0 0 0.2477 5.6650 0.4275 H 0 0 0 0 0 0 1.7919 4.8928 0.2595 H 0 0 0 0 0 0 2.6404 6.7979 -1.1075 H 0 0 0 0 0 0 1.9776 7.3980 0.3988 H 0 0 0 0 0 0 3.0832 3.8815 -1.1974 H 0 0 0 0 0 0 3.8283 1.7579 -2.2310 H 0 0 0 0 0 0 2.2411 0.4472 -3.6528 H 0 0 0 0 0 0 -0.1279 1.3522 -3.9815 H 0 0 0 0 0 0 4.5592 10.7077 -2.2379 H 0 0 0 0 0 0 5.3711 11.9553 -1.3068 H 0 0 0 0 0 0 4.7066 10.5576 -0.4781 H 0 0 0 0 0 0 0.2495 3.0223 -2.7985 N 0 3 0 0 0 0 -0.7124 3.3353 -2.9462 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 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 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 36 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 38 1 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 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 55 2 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC01488510 > 50.3661 > 5.76956e-05 > 1 > ZINC01488510-592 $$$$ ZINC01488851 3D Structure written by MMmdl. 51 56 0 0 1 0 999 V2000 -2.7171 6.7206 -0.3765 C 0 0 0 0 0 0 -2.8213 5.3548 -0.0038 O 0 0 0 0 0 0 -1.8469 4.8122 0.8087 C 0 0 0 0 0 0 -0.7546 5.5590 1.3191 C 0 0 0 0 0 0 0.2208 4.9651 2.1478 C 0 0 0 0 0 0 1.4038 5.4324 2.8176 C 0 0 0 0 0 0 1.9562 4.3572 3.4691 C 0 0 0 0 0 0 1.1304 3.2591 3.2583 N 0 0 0 0 0 0 1.2545 2.3519 3.6823 H 0 0 0 0 0 0 0.0699 3.5833 2.4419 C 0 0 0 0 0 0 -0.9873 2.8051 1.9449 C 0 0 0 0 0 0 -1.9695 3.4381 1.1361 C 0 0 0 0 0 0 -3.0503 2.7394 0.6631 O 0 0 0 0 0 0 -4.2376 2.9711 1.4045 C 0 0 0 0 0 0 -0.9863 1.4757 2.3205 O 0 0 0 0 0 0 -1.5487 0.5264 1.4255 C 0 0 0 0 0 0 3.1524 4.2649 4.3448 C 0 0 0 0 0 0 3.3435 5.1795 5.1436 O 0 0 0 0 0 0 4.0088 3.2190 4.1886 N 0 0 0 0 0 0 3.9807 2.2774 3.0575 C 0 0 0 0 0 0 5.3256 1.6006 3.0164 C 0 0 1 0 0 0 5.3641 0.5486 2.7393 H 0 0 0 0 0 0 6.5738 2.4376 2.8756 C 0 0 0 0 0 0 6.0472 2.0573 4.2420 C 0 0 1 0 0 0 5.1165 2.9328 5.0181 C 0 0 0 0 0 0 5.3055 3.3105 6.3097 C 0 0 0 0 0 0 6.4185 2.7330 7.0971 C 0 0 0 0 0 0 6.7118 3.1251 8.2245 O 0 0 0 0 0 0 7.1050 1.6182 6.4407 C 0 0 0 0 0 0 6.9270 1.2322 5.1387 C 0 0 0 0 0 0 7.6875 0.0684 4.8103 C 0 0 0 0 0 0 8.4266 -0.3980 5.8699 C 0 0 0 0 0 0 8.2114 0.5842 7.2998 S 0 0 0 0 0 0 -1.7974 6.9142 -0.9301 H 0 0 0 0 0 0 -3.5527 6.9794 -1.0267 H 0 0 0 0 0 0 -2.7626 7.3760 0.4942 H 0 0 0 0 0 0 -0.6374 6.6064 1.0952 H 0 0 0 0 0 0 1.7884 6.4421 2.8085 H 0 0 0 0 0 0 -4.5724 4.0056 1.3235 H 0 0 0 0 0 0 -5.0343 2.3326 1.0235 H 0 0 0 0 0 0 -4.0935 2.7335 2.4595 H 0 0 0 0 0 0 -1.1292 -0.4569 1.6370 H 0 0 0 0 0 0 -1.3267 0.7600 0.3829 H 0 0 0 0 0 0 -2.6281 0.4519 1.5577 H 0 0 0 0 0 0 3.2092 1.5229 3.2115 H 0 0 0 0 0 0 3.7942 2.7812 2.1074 H 0 0 0 0 0 0 7.4732 1.9385 2.5200 H 0 0 0 0 0 0 6.4693 3.4756 2.5651 H 0 0 0 0 0 0 4.6149 3.9466 6.8419 H 0 0 0 0 0 0 7.6749 -0.3726 3.8239 H 0 0 0 0 0 0 9.0898 -1.2509 5.9026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 50 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 M END > ZINC01488851 > 21_S_20_24_23_22 > 24_R_25_30_21_23 > 72.4828 > 5.26018e-05 > 1 > 21_S_20_24_23_22 > 24_R_25_30_21_23 > 21_S_20_24_23_22 > 24_R_25_30_21_23 > ZINC01488851-593 $$$$ ZINC01489280 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -12.4673 6.5570 4.6623 C 0 0 0 0 0 0 -12.1555 5.0974 5.0249 C 0 0 0 0 0 0 -12.9062 4.1416 4.0825 C 0 0 0 0 0 0 -10.6335 4.8514 5.0224 C 0 0 0 0 0 0 -10.2165 3.4868 5.6113 C 0 0 0 0 0 0 -8.7442 3.3532 5.7014 N 0 0 0 0 0 0 -8.0771 3.8522 6.8692 C 0 0 0 0 0 0 -8.7601 4.5756 7.8835 C 0 0 0 0 0 0 -8.0772 5.0463 9.0195 C 0 0 0 0 0 0 -6.7012 4.8066 9.1583 C 0 0 0 0 0 0 -6.0129 4.1034 8.1549 C 0 0 0 0 0 0 -6.6933 3.6270 7.0078 C 0 0 0 0 0 0 -6.0017 2.9084 5.9265 C 0 0 0 0 0 0 -6.6237 2.4907 4.7784 C 0 0 0 0 0 0 -8.0846 2.7808 4.6459 C 0 0 0 0 0 0 -8.7157 2.5178 3.6107 O 0 0 0 0 0 0 -5.9046 1.7797 3.6922 C 0 0 0 0 0 0 -4.6365 1.5121 3.8098 N 0 0 0 0 0 0 -3.7423 0.7082 2.6361 S 0 0 0 0 0 0 -2.7286 1.6294 2.1011 O 0 0 0 0 0 0 -3.3007 -0.5840 3.1816 O 0 0 0 0 0 0 -4.8677 0.3471 1.3011 C 0 0 0 0 0 0 -4.4192 -0.3275 0.1527 C 0 0 0 0 0 0 -5.3274 -0.6012 -0.8903 C 0 0 0 0 0 0 -6.6842 -0.1980 -0.7808 C 0 0 0 0 0 0 -7.1098 0.4785 0.3834 C 0 0 0 0 0 0 -6.2021 0.7526 1.4281 C 0 0 0 0 0 0 -6.5893 1.3945 2.5410 N 0 0 0 0 0 0 -7.6380 -0.4230 -1.7483 O 0 0 0 0 0 0 -7.2461 -1.0995 -2.9343 C 0 0 0 0 0 0 -4.6960 2.7103 6.1895 O 0 0 0 0 0 0 -12.1220 6.8001 3.6567 H 0 0 0 0 0 0 -13.5394 6.7535 4.7007 H 0 0 0 0 0 0 -11.9863 7.2491 5.3544 H 0 0 0 0 0 0 -12.5259 4.9309 6.0378 H 0 0 0 0 0 0 -13.9744 4.3612 4.0709 H 0 0 0 0 0 0 -12.5416 4.2249 3.0580 H 0 0 0 0 0 0 -12.8009 3.1016 4.3899 H 0 0 0 0 0 0 -10.1481 5.6451 5.5917 H 0 0 0 0 0 0 -10.2505 4.9434 4.0047 H 0 0 0 0 0 0 -10.6460 2.6809 5.0148 H 0 0 0 0 0 0 -10.6754 3.3253 6.5854 H 0 0 0 0 0 0 -9.8127 4.8015 7.8202 H 0 0 0 0 0 0 -8.6094 5.5947 9.7834 H 0 0 0 0 0 0 -6.1704 5.1664 10.0280 H 0 0 0 0 0 0 -4.9520 3.9389 8.2771 H 0 0 0 0 0 0 -3.3833 -0.6269 0.0855 H 0 0 0 0 0 0 -4.9579 -1.1206 -1.7616 H 0 0 0 0 0 0 -8.1441 0.7824 0.4593 H 0 0 0 0 0 0 -7.5773 1.6622 2.5313 H 0 0 0 0 0 0 -6.4792 -0.5439 -3.4758 H 0 0 0 0 0 0 -8.1082 -1.1976 -3.5940 H 0 0 0 0 0 0 -6.8809 -2.1045 -2.7185 H 0 0 0 0 0 0 -4.3286 2.2448 5.4424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01489280 > 73.289 > 4.98137e-05 > 1 > ZINC01489280-594 $$$$ ZINC01489874 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.1473 1.4733 -1.1907 C 0 0 0 0 0 0 -0.4027 0.7986 -0.0388 C 0 0 0 0 0 0 -0.8071 1.4235 1.1700 O 0 0 0 0 0 0 -0.1480 0.9393 2.3408 C 0 0 1 0 0 0 0.9126 0.8011 2.1269 H 0 0 0 0 0 0 -0.2868 1.9969 3.4522 C 0 0 0 0 0 0 0.4310 3.2958 3.1238 C 0 0 0 0 0 0 1.7074 3.5599 3.6614 C 0 0 0 0 0 0 2.3729 4.7634 3.3557 C 0 0 0 0 0 0 1.7679 5.7207 2.5040 C 0 0 0 0 0 0 0.4934 5.4473 1.9710 C 0 0 0 0 0 0 -0.1736 4.2463 2.2771 C 0 0 0 0 0 0 2.3429 6.9192 2.1479 O 0 0 0 0 0 0 3.6133 7.2532 2.6908 C 0 0 0 0 0 0 4.0480 8.6401 2.1739 C 0 0 2 0 0 0 5.0417 8.8611 2.5658 H 0 0 0 0 0 0 3.1747 9.6987 2.6764 N 0 0 0 0 0 0 2.0659 10.0659 2.0107 C 0 0 0 0 0 0 1.0218 10.7327 2.6821 C 0 0 0 0 0 0 -0.1460 11.0946 1.9830 C 0 0 0 0 0 0 -0.2706 10.7933 0.6129 C 0 0 0 0 0 0 0.7760 10.1324 -0.0601 C 0 0 0 0 0 0 1.9498 9.7645 0.6344 C 0 0 0 0 0 0 3.0866 9.0866 -0.0825 C 0 0 0 0 0 0 3.0785 8.9653 -1.3117 O 0 0 0 0 0 0 4.1099 8.6660 0.6984 N 0 0 0 0 0 0 5.3020 8.0746 0.0877 C 0 0 0 0 0 0 -0.7220 -0.4166 2.7933 C 0 0 0 0 0 0 -1.7488 -0.8971 2.3108 O 0 0 0 0 0 0 0.0148 -0.9915 3.7563 O 0 0 0 0 0 0 -0.3932 -2.2450 4.2752 C 0 0 0 0 0 0 -0.9225 2.5394 -1.2278 H 0 0 0 0 0 0 -0.8659 1.0361 -2.1486 H 0 0 0 0 0 0 -2.2255 1.3619 -1.0738 H 0 0 0 0 0 0 -0.6246 -0.2690 -0.0307 H 0 0 0 0 0 0 0.6736 0.9121 -0.1771 H 0 0 0 0 0 0 -1.3424 2.2114 3.6252 H 0 0 0 0 0 0 0.1013 1.6114 4.3958 H 0 0 0 0 0 0 2.1843 2.8404 4.3107 H 0 0 0 0 0 0 3.3480 4.9265 3.7868 H 0 0 0 0 0 0 0.0246 6.1688 1.3177 H 0 0 0 0 0 0 -1.1470 4.0503 1.8499 H 0 0 0 0 0 0 3.5701 7.2621 3.7810 H 0 0 0 0 0 0 4.3498 6.5050 2.3935 H 0 0 0 0 0 0 3.1578 9.8254 3.6781 H 0 0 0 0 0 0 1.1045 10.9650 3.7335 H 0 0 0 0 0 0 -0.9475 11.6024 2.4990 H 0 0 0 0 0 0 -1.1663 11.0713 0.0760 H 0 0 0 0 0 0 0.6817 9.9091 -1.1136 H 0 0 0 0 0 0 5.0343 7.1695 -0.4594 H 0 0 0 0 0 0 5.7530 8.7737 -0.6181 H 0 0 0 0 0 0 6.0605 7.8085 0.8235 H 0 0 0 0 0 0 -1.3857 -2.1759 4.7226 H 0 0 0 0 0 0 -0.4185 -3.0013 3.4895 H 0 0 0 0 0 0 0.3052 -2.5752 5.0440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01489874 > 4_S_3_28_6_5 > 15_R_26_17_14_16 > 16.9524 > 8.77894e-05 > 1 > 4_S_3_28_6_5 > 15_R_26_17_14_16 > 4_S_3_28_6_5 > 15_R_26_17_14_16 > ZINC01489874-595 $$$$ ZINC01495924 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4329 1.2454 2.1458 C 0 0 0 0 0 0 -2.6342 1.5908 3.3918 C 0 0 0 0 0 0 -3.3188 1.9766 4.5624 C 0 0 0 0 0 0 -2.6032 2.2946 5.7300 C 0 0 0 0 0 0 -1.1981 2.2399 5.7301 C 0 0 0 0 0 0 -0.4960 1.8620 4.5669 C 0 0 0 0 0 0 -1.2194 1.5122 3.3954 C 0 0 0 0 0 0 -0.5673 1.1533 2.1899 N 0 0 0 0 0 0 0.1622 0.0486 1.9699 C 0 0 0 0 0 0 0.5080 -0.7345 2.8514 O 0 0 0 0 0 0 0.5935 -0.2024 0.5279 C 0 0 0 0 0 0 -0.5228 0.5334 -0.7151 S 0 0 0 0 0 0 0.1830 -0.1634 -2.1736 C 0 0 0 0 0 0 1.4498 -0.5740 -2.2023 N 0 0 0 0 0 0 1.5939 -1.0291 -3.4925 C 0 0 0 0 0 0 2.7153 -1.5905 -4.1318 C 0 0 0 0 0 0 2.6280 -1.9935 -5.4780 C 0 0 0 0 0 0 1.4366 -1.8218 -6.2139 C 0 0 0 0 0 0 0.3032 -1.2585 -5.5893 C 0 0 0 0 0 0 0.3875 -0.8686 -4.2353 C 0 0 0 0 0 0 -0.5141 -0.2988 -3.3363 N 0 0 0 0 0 0 -1.9041 0.0522 -3.6440 C 0 0 0 0 0 0 -2.9171 -0.7698 -2.8286 C 0 0 0 0 0 0 -2.1616 1.5672 -3.5755 C 0 0 0 0 0 0 4.0836 -2.6631 -6.2711 S 0 0 0 0 0 0 4.9234 -3.2760 -5.2335 O 0 0 0 0 0 0 3.6553 -3.4339 -7.4456 O 0 0 0 0 0 0 4.9469 -1.1820 -6.8681 C 0 0 0 0 0 0 1.0232 1.8583 4.6079 C 0 0 0 0 0 0 -3.2009 0.2323 1.8156 H 0 0 0 0 0 0 -4.5057 1.2978 2.3320 H 0 0 0 0 0 0 -3.1972 1.9368 1.3367 H 0 0 0 0 0 0 -4.3977 2.0274 4.5736 H 0 0 0 0 0 0 -3.1320 2.5857 6.6260 H 0 0 0 0 0 0 -0.6591 2.4957 6.6306 H 0 0 0 0 0 0 -0.8645 1.6314 1.3530 H 0 0 0 0 0 0 0.6454 -1.2799 0.3665 H 0 0 0 0 0 0 1.6016 0.1907 0.3943 H 0 0 0 0 0 0 3.6386 -1.7353 -3.5901 H 0 0 0 0 0 0 1.4045 -2.1404 -7.2486 H 0 0 0 0 0 0 -0.6139 -1.1370 -6.1453 H 0 0 0 0 0 0 -2.0741 -0.2260 -4.6837 H 0 0 0 0 0 0 -2.7148 -1.8384 -2.9109 H 0 0 0 0 0 0 -2.9109 -0.5111 -1.7706 H 0 0 0 0 0 0 -3.9318 -0.6035 -3.1918 H 0 0 0 0 0 0 -1.4379 2.1178 -4.1776 H 0 0 0 0 0 0 -3.1533 1.8084 -3.9596 H 0 0 0 0 0 0 -2.1107 1.9536 -2.5585 H 0 0 0 0 0 0 5.1842 -0.5502 -6.0157 H 0 0 0 0 0 0 5.8592 -1.4998 -7.3673 H 0 0 0 0 0 0 4.2981 -0.6576 -7.5652 H 0 0 0 0 0 0 1.4447 2.2274 3.6733 H 0 0 0 0 0 0 1.3969 2.4937 5.4107 H 0 0 0 0 0 0 1.3920 0.8470 4.7797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 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 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01495924 > -42.9442 > 7.01926e-05 > 1 > ZINC01495924-596 $$$$ ZINC01496576 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9161 -0.6652 0.9951 C 0 0 0 0 0 0 -2.5565 -1.4516 2.1256 O 0 0 0 0 0 0 -1.2609 -1.9159 2.1972 C 0 0 0 0 0 0 -0.8837 -2.7145 3.2777 C 0 0 0 0 0 0 0.4404 -3.1539 3.2972 C 0 0 0 0 0 0 1.3011 -2.8317 2.3184 N 0 0 0 0 0 0 0.8344 -2.0748 1.3259 C 0 0 0 0 0 0 -0.3946 -1.5896 1.2246 N 0 0 0 0 0 0 1.6542 -1.7503 0.2938 O 0 0 0 0 0 0 2.8590 -2.4131 0.1702 C 0 0 0 0 0 0 4.0386 -1.7267 0.5300 C 0 0 0 0 0 0 5.2927 -2.3581 0.4332 C 0 0 0 0 0 0 5.3785 -3.6827 -0.0328 C 0 0 0 0 0 0 4.2095 -4.3731 -0.4059 C 0 0 0 0 0 0 2.9448 -3.7480 -0.3130 C 0 0 0 0 0 0 1.7157 -4.5010 -0.7284 C 0 0 0 0 0 0 0.8674 -4.0018 -1.4649 O 0 0 0 0 0 0 1.5865 -5.7153 -0.1885 N 0 0 0 0 0 0 0.3302 -6.4576 -0.1645 C 0 0 1 0 0 0 -0.4229 -5.9704 -0.7864 H 0 0 0 0 0 0 0.5544 -7.9034 -0.6573 C 0 0 0 0 0 0 0.7675 -8.0578 -2.1400 C 0 0 0 0 0 0 0.7082 -7.1137 -3.1454 C 0 0 0 0 0 0 0.9779 -7.7827 -4.3283 N 0 0 0 0 0 0 1.0152 -7.3833 -5.2556 H 0 0 0 0 0 0 1.1785 -9.0624 -4.0149 C 0 0 0 0 0 0 1.0651 -9.2962 -2.7149 N 0 0 0 0 0 0 -0.1739 -6.4853 1.2811 C 0 0 0 0 0 0 0.5648 -6.4545 2.2667 O 0 0 0 0 0 0 -1.5069 -6.5745 1.3179 O 0 0 0 0 0 0 -2.1572 -6.5896 2.5758 C 0 0 0 0 0 0 0.8776 -3.9307 4.3476 O 0 0 0 0 0 0 2.2359 -4.3560 4.3355 C 0 0 0 0 0 0 -2.3249 0.2502 0.9438 H 0 0 0 0 0 0 -2.7875 -1.2232 0.0663 H 0 0 0 0 0 0 -3.9651 -0.3801 1.0694 H 0 0 0 0 0 0 -1.5768 -2.9712 4.0630 H 0 0 0 0 0 0 3.9759 -0.7107 0.8914 H 0 0 0 0 0 0 6.1882 -1.8244 0.7166 H 0 0 0 0 0 0 6.3416 -4.1667 -0.1103 H 0 0 0 0 0 0 4.2882 -5.3848 -0.7778 H 0 0 0 0 0 0 2.2705 -5.9754 0.5067 H 0 0 0 0 0 0 1.3993 -8.3568 -0.1373 H 0 0 0 0 0 0 -0.3145 -8.5156 -0.4111 H 0 0 0 0 0 0 0.5037 -6.0521 -3.1074 H 0 0 0 0 0 0 1.4085 -9.8311 -4.7397 H 0 0 0 0 0 0 -3.2360 -6.6555 2.4364 H 0 0 0 0 0 0 -1.8361 -7.4468 3.1692 H 0 0 0 0 0 0 -1.9403 -5.6785 3.1355 H 0 0 0 0 0 0 2.4652 -4.9465 3.4475 H 0 0 0 0 0 0 2.9161 -3.5041 4.3765 H 0 0 0 0 0 0 2.4287 -4.9800 5.2074 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 28 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC01496576 > 19_S_18_28_21_20 > -126.602 > 0.000119187 > 1 > 19_S_18_28_21_20 > 19_S_18_28_21_20 > ZINC01496576-597 $$$$ ZINC01501374 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.9154 -7.2875 4.5165 C 0 0 0 0 0 0 1.8243 -8.4422 3.5442 C 0 0 0 0 0 0 1.6140 -9.7565 3.9842 C 0 0 0 0 0 0 1.5466 -10.7411 2.9879 C 0 0 0 0 0 0 1.6785 -10.4394 1.6889 N 0 0 0 0 0 0 1.8740 -9.1617 1.3912 C 0 0 0 0 0 0 1.9492 -8.1454 2.2432 N 0 0 0 0 0 0 2.0476 -8.8070 -0.3495 S 0 0 0 0 0 0 2.3209 -7.0636 -0.3917 C 0 0 0 0 0 0 3.6305 -6.5526 -0.3169 C 0 0 0 0 0 0 3.8497 -5.1622 -0.3598 C 0 0 0 0 0 0 2.7572 -4.2697 -0.4922 C 0 0 0 0 0 0 1.4480 -4.7937 -0.5675 C 0 0 0 0 0 0 1.2299 -6.1840 -0.5233 C 0 0 0 0 0 0 2.8910 -2.8548 -0.5242 N 0 0 0 0 0 0 3.9880 -2.1004 -0.7084 C 0 0 0 0 0 0 5.1004 -2.5310 -1.0034 O 0 0 0 0 0 0 3.7451 -0.6176 -0.6426 C 0 0 0 0 0 0 4.5047 0.2512 -1.4601 C 0 0 0 0 0 0 4.3099 1.6461 -1.3990 C 0 0 0 0 0 0 3.3620 2.1772 -0.5045 C 0 0 0 0 0 0 2.6003 1.3263 0.3191 C 0 0 0 0 0 0 2.7993 -0.0685 0.2586 C 0 0 0 0 0 0 3.0781 3.9445 -0.4605 S 0 0 0 0 0 0 2.4336 4.2769 0.8176 O 0 0 0 0 0 0 4.3160 4.6226 -0.8678 O 0 0 0 0 0 0 1.8494 4.2287 -1.7731 C 0 0 0 0 0 0 1.3298 -12.1988 3.3276 C 0 0 0 0 0 0 2.4377 -7.5895 5.4241 H 0 0 0 0 0 0 2.4574 -6.4500 4.0759 H 0 0 0 0 0 0 0.9165 -6.9462 4.7866 H 0 0 0 0 0 0 1.5118 -9.9979 5.0323 H 0 0 0 0 0 0 4.4682 -7.2268 -0.2170 H 0 0 0 0 0 0 4.8668 -4.8089 -0.2819 H 0 0 0 0 0 0 0.5957 -4.1378 -0.6641 H 0 0 0 0 0 0 0.2262 -6.5779 -0.5840 H 0 0 0 0 0 0 2.0396 -2.3298 -0.4191 H 0 0 0 0 0 0 5.2454 -0.1563 -2.1354 H 0 0 0 0 0 0 4.8901 2.3121 -2.0222 H 0 0 0 0 0 0 1.8816 1.7525 1.0052 H 0 0 0 0 0 0 2.2323 -0.7051 0.9227 H 0 0 0 0 0 0 0.9475 3.6674 -1.5414 H 0 0 0 0 0 0 1.6287 5.2936 -1.8036 H 0 0 0 0 0 0 2.2688 3.9087 -2.7242 H 0 0 0 0 0 0 2.2881 -12.6899 3.4941 H 0 0 0 0 0 0 0.7246 -12.3014 4.2280 H 0 0 0 0 0 0 0.8176 -12.7130 2.5137 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 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 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 2 0 0 0 24 26 2 0 0 0 24 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 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC01501374 > -105.851 > 0.000159986 > 1 > ZINC01501374-598 $$$$ ZINC01507961 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.7079 5.1822 9.2229 C 0 0 0 0 0 0 -5.5926 5.1274 8.2294 C 0 0 0 0 0 0 -4.4865 5.9500 8.1359 C 0 0 0 0 0 0 -3.6252 5.5726 7.0952 N 0 0 0 0 0 0 -4.0646 4.5180 6.4134 C 0 0 0 0 0 0 -5.5932 3.8835 7.0027 S 0 0 0 0 0 0 -3.2906 4.0507 5.3328 N 0 0 0 0 0 0 -3.5512 3.0208 4.5167 C 0 0 0 0 0 0 -4.4910 2.2394 4.6451 O 0 0 0 0 0 0 -2.5327 2.8063 3.4325 C 0 0 0 0 0 0 -2.2117 1.4904 3.0270 C 0 0 0 0 0 0 -1.2717 1.2673 2.0005 C 0 0 0 0 0 0 -0.6622 2.3645 1.3632 C 0 0 0 0 0 0 -0.9781 3.6809 1.7511 C 0 0 0 0 0 0 -1.9165 3.9024 2.7800 C 0 0 0 0 0 0 0.5236 2.0857 0.0471 S 0 0 0 0 0 0 1.1185 0.7534 0.2262 O 0 0 0 0 0 0 1.3651 3.2840 -0.0849 O 0 0 0 0 0 0 -0.4711 2.0108 -1.3620 N 0 0 0 0 0 0 -1.3034 0.8366 -1.6361 C 0 0 0 0 0 0 -2.6078 1.4013 -2.2035 C 0 0 0 0 0 0 -2.1823 2.7213 -2.8414 C 0 0 0 0 0 0 -1.0721 3.2246 -1.9174 C 0 0 0 0 0 0 -4.1258 7.1105 8.9590 C 0 0 0 0 0 0 -5.1065 8.0424 9.3647 C 0 0 0 0 0 0 -4.7550 9.1513 10.1596 C 0 0 0 0 0 0 -3.4168 9.3385 10.5549 C 0 0 0 0 0 0 -2.4311 8.4177 10.1520 C 0 0 0 0 0 0 -2.7853 7.3099 9.3567 C 0 0 0 0 0 0 -7.4851 5.8728 8.8958 H 0 0 0 0 0 0 -7.1653 4.2010 9.3524 H 0 0 0 0 0 0 -6.3487 5.5088 10.1992 H 0 0 0 0 0 0 -2.4438 4.5627 5.1559 H 0 0 0 0 0 0 -2.6872 0.6471 3.5097 H 0 0 0 0 0 0 -1.0145 0.2627 1.6969 H 0 0 0 0 0 0 -0.4998 4.5110 1.2509 H 0 0 0 0 0 0 -2.1640 4.9192 3.0504 H 0 0 0 0 0 0 -0.7894 0.2065 -2.3632 H 0 0 0 0 0 0 -1.4679 0.2428 -0.7365 H 0 0 0 0 0 0 -3.3110 1.5924 -1.3915 H 0 0 0 0 0 0 -3.0879 0.7237 -2.9103 H 0 0 0 0 0 0 -3.0044 3.4308 -2.9409 H 0 0 0 0 0 0 -1.7760 2.5365 -3.8369 H 0 0 0 0 0 0 -1.4873 3.8278 -1.1097 H 0 0 0 0 0 0 -0.3222 3.8226 -2.4376 H 0 0 0 0 0 0 -6.1334 7.9147 9.0569 H 0 0 0 0 0 0 -5.5118 9.8601 10.4632 H 0 0 0 0 0 0 -3.1459 10.1891 11.1639 H 0 0 0 0 0 0 -1.4029 8.5599 10.4517 H 0 0 0 0 0 0 -2.0250 6.6058 9.0508 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 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 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 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC01507961 > 5.12316 > 6.99248e-05 > 1 > ZINC01507961-599 $$$$ ZINC01537053 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.0573 1.5440 4.0249 C 0 0 0 0 0 0 2.6386 1.7713 4.5583 C 0 0 0 0 0 0 1.5808 1.7453 3.4444 C 0 0 0 0 0 0 0.1539 1.9766 3.9824 C 0 0 0 0 0 0 -0.9452 1.9859 2.9095 C 0 0 0 0 0 0 -0.6571 1.7283 1.6735 N 0 0 0 0 0 0 -1.6541 1.7553 0.7033 C 0 0 0 0 0 0 -2.9410 2.0401 1.0271 C 0 0 0 0 0 0 -3.2924 2.3178 2.4293 C 0 0 0 0 0 0 -4.4543 2.5607 2.7663 O 0 0 0 0 0 0 -2.2677 2.2764 3.3333 N 0 0 0 0 0 0 -2.5392 2.5729 4.7609 C 0 0 0 0 0 0 -2.2944 4.0228 5.1612 C 0 0 0 0 0 0 -1.4116 4.3169 6.2200 C 0 0 0 0 0 0 -1.1713 5.6504 6.5980 C 0 0 0 0 0 0 -1.8270 6.7230 5.9541 C 0 0 0 0 0 0 -2.7241 6.4152 4.9055 C 0 0 0 0 0 0 -2.9557 5.0835 4.5086 C 0 0 0 0 0 0 -1.5740 8.1314 6.3386 C 0 0 0 0 0 0 -1.3347 9.0694 5.3047 C 0 0 0 0 0 0 -1.0671 10.4221 5.5833 C 0 0 0 0 0 0 -1.0304 10.8628 6.9156 C 0 0 0 0 0 0 -1.2649 9.9443 7.9541 C 0 0 0 0 0 0 -1.5414 8.5845 7.6909 C 0 0 0 0 0 0 -1.7824 7.7098 8.8555 C 0 0 0 0 0 0 -1.4603 6.6688 10.6387 N 0 0 0 0 0 0 -2.7400 6.4995 10.2632 N 0 0 0 0 0 0 -2.9774 7.1707 9.1251 N 0 0 0 0 0 0 -4.0722 2.0889 0.0075 C 0 0 0 0 0 0 -1.1977 1.4532 -0.7125 C 0 0 0 0 0 0 4.7854 1.5699 4.8362 H 0 0 0 0 0 0 4.1439 0.5759 3.5309 H 0 0 0 0 0 0 4.3358 2.3148 3.3055 H 0 0 0 0 0 0 2.6002 2.7300 5.0785 H 0 0 0 0 0 0 2.4081 1.0092 5.3040 H 0 0 0 0 0 0 1.6263 0.7875 2.9236 H 0 0 0 0 0 0 1.8189 2.5114 2.7044 H 0 0 0 0 0 0 0.1480 2.9313 4.5052 H 0 0 0 0 0 0 -0.0637 1.1966 4.7113 H 0 0 0 0 0 0 -3.5786 2.3561 5.0136 H 0 0 0 0 0 0 -1.9956 1.9023 5.4242 H 0 0 0 0 0 0 -0.9116 3.5283 6.7624 H 0 0 0 0 0 0 -0.4950 5.8494 7.4183 H 0 0 0 0 0 0 -3.2570 7.2122 4.4095 H 0 0 0 0 0 0 -3.6634 4.8871 3.7175 H 0 0 0 0 0 0 -1.3447 8.7400 4.2769 H 0 0 0 0 0 0 -0.8854 11.1163 4.7767 H 0 0 0 0 0 0 -0.8231 11.8966 7.1474 H 0 0 0 0 0 0 -1.2397 10.2668 8.9850 H 0 0 0 0 0 0 -4.8377 1.3572 0.2674 H 0 0 0 0 0 0 -4.5364 3.0756 0.0171 H 0 0 0 0 0 0 -3.7468 1.8845 -1.0105 H 0 0 0 0 0 0 -1.3962 2.3026 -1.3666 H 0 0 0 0 0 0 -1.7184 0.5792 -1.1041 H 0 0 0 0 0 0 -0.1270 1.2483 -0.7472 H 0 0 0 0 0 0 -0.8249 7.4561 9.7577 N 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 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 30 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 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 56 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC01537053 > 25.4153 > 9.0116e-05 > 1 > ZINC01537053-600 $$$$ ZINC01537057 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.3387 11.0043 -2.8364 C 0 0 0 0 0 0 3.0928 9.7115 -2.5064 C 0 0 0 0 0 0 3.8790 9.8102 -1.1902 C 0 0 0 0 0 0 4.6348 8.5079 -0.8557 C 0 0 0 0 0 0 5.4344 8.5466 0.4567 C 0 0 0 0 0 0 5.4185 9.6095 1.2047 N 0 0 0 0 0 0 6.1626 9.5929 2.3770 C 0 0 0 0 0 0 6.9089 8.5517 2.7403 C 0 0 0 0 0 0 6.9815 7.3504 1.9117 C 0 0 0 0 0 0 7.7079 6.3982 2.2017 O 0 0 0 0 0 0 6.1966 7.3822 0.7876 N 0 0 0 0 0 0 6.1178 6.1789 -0.0746 C 0 0 0 0 0 0 4.8141 5.3960 0.0351 C 0 0 0 0 0 0 4.2613 4.8028 -1.1178 C 0 0 0 0 0 0 3.0418 4.1029 -1.0420 C 0 0 0 0 0 0 2.3484 3.9739 0.1820 C 0 0 0 0 0 0 2.9228 4.5536 1.3350 C 0 0 0 0 0 0 4.1440 5.2513 1.2684 C 0 0 0 0 0 0 1.0432 3.2775 0.2315 C 0 0 0 0 0 0 0.0594 3.6431 -0.7189 C 0 0 0 0 0 0 -1.2150 3.0469 -0.7263 C 0 0 0 0 0 0 -1.5290 2.0674 0.2293 C 0 0 0 0 0 0 -0.5620 1.6930 1.1792 C 0 0 0 0 0 0 0.7235 2.2776 1.1953 C 0 0 0 0 0 0 1.6700 1.8022 2.2222 C 0 0 0 0 0 0 2.4935 1.3669 4.0920 N 0 0 0 0 0 0 3.2773 0.8340 3.1384 N 0 0 0 0 0 0 2.7615 1.0871 1.9253 N 0 0 0 0 0 0 7.6162 8.7615 4.0505 C 0 0 0 0 0 0 7.1506 10.1746 4.4862 C 0 0 0 0 0 0 6.2203 10.7190 3.3712 C 0 0 0 0 0 0 1.7886 10.9058 -3.7726 H 0 0 0 0 0 0 1.6200 11.2512 -2.0542 H 0 0 0 0 0 0 3.0238 11.8462 -2.9400 H 0 0 0 0 0 0 3.7728 9.4724 -3.3251 H 0 0 0 0 0 0 2.3813 8.8863 -2.4464 H 0 0 0 0 0 0 3.1907 10.0495 -0.3775 H 0 0 0 0 0 0 4.5858 10.6394 -1.2501 H 0 0 0 0 0 0 5.3080 8.2866 -1.6826 H 0 0 0 0 0 0 3.9020 7.7039 -0.8012 H 0 0 0 0 0 0 6.9113 5.4643 0.1493 H 0 0 0 0 0 0 6.3123 6.4435 -1.1127 H 0 0 0 0 0 0 4.7666 4.8794 -2.0686 H 0 0 0 0 0 0 2.6347 3.6486 -1.9327 H 0 0 0 0 0 0 2.4296 4.4422 2.2913 H 0 0 0 0 0 0 4.5572 5.6574 2.1796 H 0 0 0 0 0 0 0.2851 4.4064 -1.4479 H 0 0 0 0 0 0 -1.9495 3.3454 -1.4590 H 0 0 0 0 0 0 -2.5031 1.6021 0.2404 H 0 0 0 0 0 0 -0.7864 0.9400 1.9209 H 0 0 0 0 0 0 7.3210 7.9920 4.7653 H 0 0 0 0 0 0 8.6959 8.7086 3.9071 H 0 0 0 0 0 0 8.0051 10.8354 4.6361 H 0 0 0 0 0 0 6.6151 10.1211 5.4351 H 0 0 0 0 0 0 6.6283 11.6151 2.9027 H 0 0 0 0 0 0 5.2220 10.9442 3.7481 H 0 0 0 0 0 0 1.4426 1.9828 3.5298 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 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 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC01537057 > 44.2816 > 9.5534e-05 > 1 > ZINC01537057-601 $$$$ ZINC01549595 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4536 2.2374 7.5704 C 0 0 0 0 0 0 -2.6893 1.3519 7.3738 C 0 0 0 0 0 0 -3.3781 1.6696 6.1367 N 0 0 0 0 0 0 -4.3843 2.6197 6.0139 C 0 0 0 0 0 0 -4.8222 2.6734 4.7173 C 0 0 0 0 0 0 -4.0503 1.7144 3.9851 C 0 0 0 0 0 0 -3.1447 1.0909 4.8964 C 0 0 0 0 0 0 -2.2407 0.0945 4.4774 C 0 0 0 0 0 0 -2.2218 -0.3035 3.1254 C 0 0 0 0 0 0 -3.1063 0.3043 2.2129 C 0 0 0 0 0 0 -4.0117 1.2976 2.6349 C 0 0 0 0 0 0 -3.0774 -0.1580 0.4832 S 0 0 0 0 0 0 -4.4510 -0.1561 -0.0380 O 0 0 0 0 0 0 -2.1689 -1.2946 0.2760 O 0 0 0 0 0 0 -2.3322 1.1997 -0.2687 N 0 0 0 0 0 0 -1.2003 1.8502 0.0605 C 0 0 0 0 0 0 -0.1466 1.2092 0.7465 C 0 0 0 0 0 0 1.0215 1.9207 1.0746 C 0 0 0 0 0 0 1.1503 3.2763 0.7203 C 0 0 0 0 0 0 0.1036 3.9346 0.0324 C 0 0 0 0 0 0 -1.0595 3.2071 -0.3043 C 0 0 0 0 0 0 0.1710 5.2944 -0.3816 N 0 0 0 0 0 0 0.9336 6.2963 0.0922 C 0 0 0 0 0 0 1.7193 6.1704 1.0292 O 0 0 0 0 0 0 0.7817 7.6844 -0.5762 C 0 0 0 0 0 0 -0.0420 7.6206 -1.8877 C 0 0 0 0 0 0 0.0806 8.6268 0.4236 C 0 0 0 0 0 0 2.1977 8.2251 -0.8842 C 0 0 0 0 0 0 2.1452 9.4196 -1.4784 F 0 0 0 0 0 0 -0.9431 1.9925 8.5020 H 0 0 0 0 0 0 -0.7407 2.1050 6.7558 H 0 0 0 0 0 0 -1.7255 3.2927 7.6072 H 0 0 0 0 0 0 -3.3833 1.4790 8.2056 H 0 0 0 0 0 0 -2.4071 0.2985 7.3629 H 0 0 0 0 0 0 -4.7132 3.1899 6.8717 H 0 0 0 0 0 0 -5.5946 3.3115 4.3142 H 0 0 0 0 0 0 -1.5658 -0.3579 5.1874 H 0 0 0 0 0 0 -1.5364 -1.0659 2.7813 H 0 0 0 0 0 0 -4.6804 1.7376 1.9111 H 0 0 0 0 0 0 -2.9643 1.6706 -0.8922 H 0 0 0 0 0 0 -0.2128 0.1664 1.0191 H 0 0 0 0 0 0 1.8258 1.4232 1.5965 H 0 0 0 0 0 0 2.0665 3.7872 0.9779 H 0 0 0 0 0 0 -1.8599 3.7011 -0.8348 H 0 0 0 0 0 0 -0.4771 5.5734 -1.1000 H 0 0 0 0 0 0 -1.0709 7.3044 -1.7126 H 0 0 0 0 0 0 -0.0958 8.6020 -2.3607 H 0 0 0 0 0 0 0.4080 6.9435 -2.6155 H 0 0 0 0 0 0 0.6450 8.7142 1.3536 H 0 0 0 0 0 0 -0.0261 9.6320 0.0146 H 0 0 0 0 0 0 -0.9168 8.2687 0.6810 H 0 0 0 0 0 0 2.7915 8.3463 0.0239 H 0 0 0 0 0 0 2.7497 7.5576 -1.5472 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 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 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 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 27 1 0 0 0 25 28 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01549595 > -3.86368 > 9.71716e-05 > 1 > ZINC01549595-602 $$$$ ZINC01573843 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 16.4222 -5.2590 1.4860 C 0 0 0 0 0 0 14.9339 -4.9884 1.2378 C 0 0 0 0 0 0 14.5762 -3.5015 1.3738 C 0 0 0 0 0 0 13.0852 -3.2310 1.1251 C 0 0 0 0 0 0 12.7243 -1.7449 1.2603 C 0 0 0 0 0 0 11.2493 -1.4950 1.0119 C 0 0 0 0 0 0 10.7830 -1.2202 -0.2845 C 0 0 0 0 0 0 9.4140 -0.9991 -0.5274 C 0 0 0 0 0 0 8.4721 -1.0171 0.5478 C 0 0 0 0 0 0 8.9563 -1.3407 1.8402 C 0 0 0 0 0 0 10.3274 -1.5666 2.0690 C 0 0 0 0 0 0 8.1214 -1.4796 2.9193 O 0 0 0 0 0 0 6.7741 -1.3992 2.8392 C 0 0 0 0 0 0 6.0773 -1.6119 3.8303 O 0 0 0 0 0 0 6.2045 -0.9872 1.5255 C 0 0 0 0 0 0 7.0031 -0.7611 0.4416 C 0 0 0 0 0 0 6.4663 -0.2034 -0.8893 C 0 0 0 0 0 0 5.0622 0.4065 -0.8478 C 0 0 0 0 0 0 3.9487 -0.8169 -0.0913 P 0 0 1 0 0 0 3.9550 -2.1374 -0.7791 O 0 0 0 0 0 0 4.6805 -0.8307 1.5801 C 0 0 0 0 0 0 2.3074 -0.0479 0.0352 C 0 0 0 0 0 0 1.1852 -0.7404 -0.4623 C 0 0 0 0 0 0 -0.0982 -0.1658 -0.3768 C 0 0 0 0 0 0 -0.2619 1.1053 0.2075 C 0 0 0 0 0 0 0.8569 1.8011 0.7059 C 0 0 0 0 0 0 2.1404 1.2257 0.6198 C 0 0 0 0 0 0 9.0711 -0.8028 -1.8335 O 0 0 0 0 0 0 16.6466 -6.3210 1.3828 H 0 0 0 0 0 0 17.0466 -4.7182 0.7742 H 0 0 0 0 0 0 16.7175 -4.9545 2.4906 H 0 0 0 0 0 0 14.3404 -5.5752 1.9404 H 0 0 0 0 0 0 14.6665 -5.3411 0.2407 H 0 0 0 0 0 0 15.1733 -2.9190 0.6706 H 0 0 0 0 0 0 14.8474 -3.1528 2.3714 H 0 0 0 0 0 0 12.4875 -3.8140 1.8273 H 0 0 0 0 0 0 12.8137 -3.5792 0.1274 H 0 0 0 0 0 0 13.3104 -1.1510 0.5574 H 0 0 0 0 0 0 12.9853 -1.3839 2.2562 H 0 0 0 0 0 0 11.4790 -1.1947 -1.1113 H 0 0 0 0 0 0 10.6675 -1.8082 3.0661 H 0 0 0 0 0 0 6.4839 -0.9994 -1.6353 H 0 0 0 0 0 0 7.1226 0.6008 -1.2225 H 0 0 0 0 0 0 4.7039 0.6494 -1.8482 H 0 0 0 0 0 0 5.0489 1.3215 -0.2562 H 0 0 0 0 0 0 4.4176 0.0815 2.1142 H 0 0 0 0 0 0 4.2226 -1.6675 2.1090 H 0 0 0 0 0 0 1.3174 -1.7166 -0.9096 H 0 0 0 0 0 0 -0.9556 -0.7013 -0.7591 H 0 0 0 0 0 0 -1.2466 1.5456 0.2738 H 0 0 0 0 0 0 0.7286 2.7757 1.1548 H 0 0 0 0 0 0 2.9929 1.7648 1.0052 H 0 0 0 0 0 0 8.1388 -0.8415 -1.9821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 13 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 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01573843 > 19_R_20_22_21_18 > 10.4494 > 7.81143e-05 > 1 > 19_R_20_22_21_18 > 19_R_20_22_21_18 > ZINC01573843-603 $$$$ ZINC01610054 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4095 2.8459 -1.0884 C 0 0 0 0 0 0 2.2922 4.3681 -1.2047 C 0 0 0 0 0 0 1.7368 4.8836 -0.0084 O 0 0 0 0 0 0 1.5485 6.2130 0.1052 C 0 0 0 0 0 0 1.8631 7.0286 -0.7611 O 0 0 0 0 0 0 0.9235 6.6098 1.4000 C 0 0 0 0 0 0 1.1236 5.9290 2.5850 C 0 0 0 0 0 0 0.4182 6.6063 3.5666 N 0 0 0 0 0 0 0.3864 6.3545 4.5446 H 0 0 0 0 0 0 -0.2289 7.7046 3.0527 C 0 0 0 0 0 0 0.0625 7.7092 1.7188 C 0 0 0 0 0 0 -0.4678 8.5911 0.8570 N 0 0 0 0 0 0 -1.7948 8.2700 -0.1864 S 0 0 0 0 0 0 -1.2939 7.3740 -1.2387 O 0 0 0 0 0 0 -2.3645 9.5894 -0.4942 O 0 0 0 0 0 0 -2.9193 7.3695 0.8778 C 0 0 0 0 0 0 -3.8024 8.0740 1.7165 C 0 0 0 0 0 0 -4.6318 7.3651 2.6078 C 0 0 0 0 0 0 -4.5734 5.9510 2.6643 C 0 0 0 0 0 0 -3.7067 5.2544 1.7937 C 0 0 0 0 0 0 -2.8714 5.9631 0.9076 C 0 0 0 0 0 0 -5.3869 5.1891 3.5419 N 0 0 0 0 0 0 -5.7949 5.5217 4.7778 C 0 0 0 0 0 0 -5.4789 6.5574 5.3577 O 0 0 0 0 0 0 -6.6792 4.5059 5.4874 C 0 0 0 0 0 0 -1.0466 8.5554 3.9066 C 0 0 0 0 0 0 -0.8912 9.9579 3.8800 C 0 0 0 0 0 0 -1.7020 10.7827 4.6840 C 0 0 0 0 0 0 -2.6789 10.2099 5.5203 C 0 0 0 0 0 0 -2.8388 8.8120 5.5554 C 0 0 0 0 0 0 -2.0214 7.9896 4.7569 C 0 0 0 0 0 0 1.9208 4.7122 2.9414 C 0 0 0 0 0 0 2.8344 2.4205 -1.9976 H 0 0 0 0 0 0 3.0527 2.5652 -0.2543 H 0 0 0 0 0 0 1.4322 2.3897 -0.9303 H 0 0 0 0 0 0 1.6574 4.6348 -2.0513 H 0 0 0 0 0 0 3.2744 4.8102 -1.3785 H 0 0 0 0 0 0 -0.6133 9.4975 1.2678 H 0 0 0 0 0 0 -3.8217 9.1538 1.6887 H 0 0 0 0 0 0 -5.2967 7.9215 3.2532 H 0 0 0 0 0 0 -3.6540 4.1757 1.8139 H 0 0 0 0 0 0 -2.1798 5.4419 0.2612 H 0 0 0 0 0 0 -5.6317 4.2631 3.2297 H 0 0 0 0 0 0 -6.9914 4.8896 6.4593 H 0 0 0 0 0 0 -7.5751 4.3006 4.9014 H 0 0 0 0 0 0 -6.1391 3.5732 5.6485 H 0 0 0 0 0 0 -0.1421 10.4074 3.2442 H 0 0 0 0 0 0 -1.5767 11.8556 4.6566 H 0 0 0 0 0 0 -3.3087 10.8406 6.1313 H 0 0 0 0 0 0 -3.5989 8.3672 6.1829 H 0 0 0 0 0 0 -2.1754 6.9203 4.7758 H 0 0 0 0 0 0 2.9304 4.7766 2.5340 H 0 0 0 0 0 0 2.0088 4.5891 4.0211 H 0 0 0 0 0 0 1.4543 3.8127 2.5385 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 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 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 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 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 25 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01610054 > 0.666553 > 6.74567e-05 > 1 > ZINC01610054-604 $$$$ ZINC01658655 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.3615 1.4358 1.3281 C 0 0 0 0 0 0 -1.1285 1.5551 1.6730 C 0 0 0 0 0 0 -1.9862 0.5938 0.8639 C 0 0 0 0 0 0 -2.4086 -0.6700 1.3547 C 0 0 0 0 0 0 -3.1734 -1.4905 0.6025 N 0 0 0 0 0 0 -3.5163 -1.0698 -0.6376 C 0 0 0 0 0 0 -4.3136 -1.8910 -1.4614 C 0 0 0 0 0 0 -4.6833 -1.4806 -2.7567 C 0 0 0 0 0 0 -4.2533 -0.2328 -3.2428 C 0 0 0 0 0 0 -3.4564 0.5972 -2.4307 C 0 0 0 0 0 0 -3.0795 0.1993 -1.1322 C 0 0 0 0 0 0 -2.3141 1.0205 -0.3752 N 0 0 0 0 0 0 -2.0375 -1.1019 2.5750 N 0 0 0 0 0 0 -2.2331 -2.2280 3.2848 C 0 0 0 0 0 0 -3.5130 -2.8222 3.3833 C 0 0 0 0 0 0 -3.7106 -3.9865 4.1554 C 0 0 0 0 0 0 -2.6276 -4.5725 4.8441 C 0 0 0 0 0 0 -1.3586 -3.9642 4.7327 C 0 0 0 0 0 0 -1.1438 -2.8026 3.9713 C 0 0 0 0 0 0 -0.5830 -4.7985 5.5146 N 0 0 0 0 0 0 -1.3165 -5.8108 6.0546 N 0 0 0 0 0 0 -2.5468 -5.6906 5.6563 N 0 0 0 0 0 0 0.8374 -4.7317 5.7963 C 0 0 0 0 0 0 1.2907 -3.6684 6.7940 C 0 0 0 0 0 0 0.5587 -2.7492 7.1611 O 0 0 0 0 0 0 2.5602 -3.8503 7.1862 O 0 0 0 0 0 0 3.1319 -2.9459 8.1160 C 0 0 0 0 0 0 4.5744 -3.3680 8.4071 C 0 0 0 0 0 0 0.7346 0.4317 1.5311 H 0 0 0 0 0 0 0.9555 2.1404 1.9102 H 0 0 0 0 0 0 0.5333 1.6477 0.2720 H 0 0 0 0 0 0 -1.2870 1.4033 2.7405 H 0 0 0 0 0 0 -1.4666 2.5721 1.4705 H 0 0 0 0 0 0 -4.6385 -2.8479 -1.0821 H 0 0 0 0 0 0 -5.2953 -2.1235 -3.3749 H 0 0 0 0 0 0 -4.5335 0.0888 -4.2368 H 0 0 0 0 0 0 -3.1240 1.5558 -2.7982 H 0 0 0 0 0 0 -1.3140 -0.5197 2.9648 H 0 0 0 0 0 0 -4.3538 -2.3839 2.8662 H 0 0 0 0 0 0 -4.6915 -4.4315 4.2233 H 0 0 0 0 0 0 -0.1571 -2.3681 3.9208 H 0 0 0 0 0 0 1.1641 -5.7067 6.1584 H 0 0 0 0 0 0 1.3563 -4.5585 4.8543 H 0 0 0 0 0 0 3.1102 -1.9333 7.7102 H 0 0 0 0 0 0 2.5474 -2.9426 9.0375 H 0 0 0 0 0 0 4.6113 -4.3727 8.8287 H 0 0 0 0 0 0 5.1763 -3.3614 7.4982 H 0 0 0 0 0 0 5.0398 -2.6887 9.1213 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 12 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 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 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC01658655 > 7.97655 > 0.000106886 > 1 > ZINC01658655-605 $$$$ ZINC01659150 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.0179 -3.4477 1.2728 C 0 0 0 0 0 0 5.7572 -1.9401 1.2201 C 0 0 0 0 0 0 4.6216 -1.6913 0.4089 O 0 0 0 0 0 0 4.2174 -0.4257 0.2238 C 0 0 0 0 0 0 4.7498 0.5685 0.7161 O 0 0 0 0 0 0 2.9867 -0.3402 -0.6757 C 0 0 0 0 0 0 2.5201 0.9887 -1.0161 N 0 0 0 0 0 0 1.6152 1.7917 -0.3486 C 0 0 0 0 0 0 0.8447 1.6942 0.8226 C 0 0 0 0 0 0 0.0074 2.7713 1.1742 C 0 0 0 0 0 0 -0.0475 3.9295 0.3652 C 0 0 0 0 0 0 0.7395 4.0030 -0.8106 C 0 0 0 0 0 0 1.5840 2.9324 -1.1799 C 0 0 0 0 0 0 2.4296 2.7515 -2.2631 N 0 0 0 0 0 0 2.9926 1.5872 -2.1445 N 0 0 0 0 0 0 -0.8894 4.9248 0.7129 N 0 0 0 0 0 0 -0.9320 6.2645 0.4979 C 0 0 0 0 0 0 -2.1677 6.9085 0.2189 C 0 0 0 0 0 0 -2.2038 8.2507 0.0055 N 0 3 0 0 0 0 -1.0598 8.9887 0.0358 C 0 0 0 0 0 0 -1.0918 10.3832 -0.1986 C 0 0 0 0 0 0 0.0923 11.1439 -0.1635 C 0 0 0 0 0 0 1.3239 10.5180 0.1103 C 0 0 0 0 0 0 1.3643 9.1280 0.3450 C 0 0 0 0 0 0 0.1803 8.3519 0.3099 C 0 0 0 0 0 0 0.2158 7.0087 0.5432 N 0 3 0 0 0 0 1.3251 6.4665 0.8358 O 0 5 0 0 0 0 2.6016 11.3322 0.1465 C 0 0 0 0 0 0 -3.3161 8.8147 -0.2226 O 0 5 0 0 0 0 -3.4887 6.1478 0.1398 C 0 0 0 0 0 0 6.8880 -3.6683 1.8912 H 0 0 0 0 0 0 5.1645 -3.9790 1.6945 H 0 0 0 0 0 0 6.2059 -3.8481 0.2763 H 0 0 0 0 0 0 6.6259 -1.4218 0.8110 H 0 0 0 0 0 0 5.5872 -1.5517 2.2255 H 0 0 0 0 0 0 2.1690 -0.8695 -0.1882 H 0 0 0 0 0 0 3.1990 -0.8756 -1.6010 H 0 0 0 0 0 0 0.8975 0.8140 1.4449 H 0 0 0 0 0 0 -0.5809 2.7023 2.0774 H 0 0 0 0 0 0 0.7170 4.8829 -1.4348 H 0 0 0 0 0 0 -1.6623 4.6046 1.2701 H 0 0 0 0 0 0 -2.0326 10.8720 -0.4080 H 0 0 0 0 0 0 0.0471 12.2082 -0.3480 H 0 0 0 0 0 0 2.3099 8.6469 0.5528 H 0 0 0 0 0 0 3.0543 11.3684 -0.8449 H 0 0 0 0 0 0 2.4058 12.3544 0.4721 H 0 0 0 0 0 0 3.3243 10.8939 0.8360 H 0 0 0 0 0 0 -4.0948 6.3704 1.0174 H 0 0 0 0 0 0 -4.0492 6.4573 -0.7428 H 0 0 0 0 0 0 -3.3584 5.0693 0.0702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 16 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 16 17 1 0 0 0 16 41 1 0 0 0 17 26 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 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 4 19 1 26 1 27 -1 29 -1 M END > ZINC01659150 > 33.6431 > 6.69806e-05 > 1 > ZINC01659150-606 $$$$ ZINC01686233 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7245 2.7561 0.7050 C 0 0 0 0 0 0 -0.8586 1.5169 0.6125 C 0 0 0 0 0 0 -1.4427 0.2373 0.7296 C 0 0 0 0 0 0 -0.6379 -0.9157 0.6430 C 0 0 0 0 0 0 0.7486 -0.7863 0.4295 C 0 0 0 0 0 0 1.3396 0.4884 0.3279 C 0 0 0 0 0 0 0.5338 1.6410 0.4178 C 0 0 0 0 0 0 1.7662 -2.2587 0.2820 S 0 0 0 0 0 0 3.1829 -1.8720 0.3697 O 0 0 0 0 0 0 1.2077 -3.3011 1.1588 O 0 0 0 0 0 0 1.5254 -2.8304 -1.3524 N 0 0 0 0 0 0 2.4542 -3.6356 -1.9236 C 0 0 0 0 0 0 3.2204 -3.1598 -3.0124 C 0 0 0 0 0 0 4.1863 -3.9769 -3.6292 C 0 0 0 0 0 0 4.3967 -5.2872 -3.1652 C 0 0 0 0 0 0 3.6409 -5.7772 -2.0848 C 0 0 0 0 0 0 2.6746 -4.9624 -1.4614 C 0 0 0 0 0 0 1.9751 -5.4771 -0.4384 N 0 0 0 0 0 0 0.3324 -2.6537 -1.9625 C 0 0 0 0 0 0 -0.6459 -3.6515 -1.7785 C 0 0 0 0 0 0 -1.9191 -3.5257 -2.3530 C 0 0 0 0 0 0 -2.2211 -2.3895 -3.1215 C 0 0 0 0 0 0 -1.2630 -1.3670 -3.3346 C 0 0 0 0 0 0 0.0334 -1.4999 -2.7447 C 0 0 0 0 0 0 1.0873 -0.4033 -2.9173 C 0 0 0 0 0 0 -1.6620 -0.1916 -4.1822 C 0 0 0 0 0 0 -0.8744 0.5534 -4.7675 O 0 0 0 0 0 0 -2.9976 -0.0210 -4.2419 O 0 0 0 0 0 0 -3.5290 1.0486 -5.0039 C 0 0 0 0 0 0 -2.9595 -4.6067 -2.1441 C 0 0 0 0 0 0 -1.7973 3.0878 1.7410 H 0 0 0 0 0 0 -1.3056 3.5699 0.1122 H 0 0 0 0 0 0 -2.7312 2.5568 0.3364 H 0 0 0 0 0 0 -2.5072 0.1330 0.8837 H 0 0 0 0 0 0 -1.0744 -1.9010 0.7226 H 0 0 0 0 0 0 2.4057 0.5732 0.1739 H 0 0 0 0 0 0 0.9893 2.6176 0.3351 H 0 0 0 0 0 0 3.0772 -2.1600 -3.3863 H 0 0 0 0 0 0 4.7643 -3.5966 -4.4589 H 0 0 0 0 0 0 5.1356 -5.9181 -3.6372 H 0 0 0 0 0 0 3.8080 -6.7877 -1.7422 H 0 0 0 0 0 0 1.5606 -4.7803 0.1816 H 0 0 0 0 0 0 2.4011 -6.2341 0.0718 H 0 0 0 0 0 0 -0.4143 -4.5241 -1.1841 H 0 0 0 0 0 0 -3.2062 -2.3201 -3.5608 H 0 0 0 0 0 0 1.4365 -0.3748 -3.9495 H 0 0 0 0 0 0 0.6705 0.5720 -2.6653 H 0 0 0 0 0 0 1.9621 -0.5310 -2.2833 H 0 0 0 0 0 0 -3.1727 2.0083 -4.6272 H 0 0 0 0 0 0 -3.2424 0.9582 -6.0526 H 0 0 0 0 0 0 -4.6172 1.0420 -4.9458 H 0 0 0 0 0 0 -3.5968 -4.3572 -1.2955 H 0 0 0 0 0 0 -3.5886 -4.7170 -3.0277 H 0 0 0 0 0 0 -2.4874 -5.5699 -1.9467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01686233 > -0.420588 > 5.53935e-05 > 1 > ZINC01686233-607 $$$$ ZINC01703520 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 -6.0321 3.4629 -1.7830 C 0 0 0 0 0 0 -5.3921 4.4769 -0.8082 C 0 0 2 0 0 0 -4.1508 5.1539 -1.4399 C 0 0 0 0 0 0 -2.9040 4.2595 -1.4120 C 0 0 0 0 0 0 -2.5360 3.8463 0.0257 C 0 0 2 0 0 0 -2.3297 4.7563 0.5908 H 0 0 0 0 0 0 -1.2439 3.0324 0.0364 C 0 0 0 0 0 0 -0.0245 3.6848 -0.2420 C 0 0 0 0 0 0 1.1885 2.9709 -0.2567 C 0 0 0 0 0 0 1.2029 1.5814 0.0122 C 0 0 0 0 0 0 -0.0151 0.9349 0.2960 C 0 0 0 0 0 0 -1.2350 1.6425 0.3114 C 0 0 0 0 0 0 -2.5093 0.8888 0.6556 C 0 0 0 0 0 0 -3.7878 1.6460 0.2806 C 0 0 0 0 0 0 -3.7146 3.1200 0.7173 C 0 0 2 0 0 0 -3.4828 3.0864 1.7836 H 0 0 0 0 0 0 -5.0683 3.8705 0.5839 C 0 0 1 0 0 0 -5.8635 3.1654 0.8356 H 0 0 0 0 0 0 -5.2180 5.0324 1.5840 C 0 0 0 0 0 0 -6.3341 5.9326 1.0399 C 0 0 1 0 0 0 -6.0769 6.9860 1.1530 H 0 0 0 0 0 0 -6.4071 5.5641 -0.4362 C 0 0 0 0 0 0 -7.2008 6.0633 -1.2338 O 0 0 0 0 0 0 -7.9332 5.6144 1.8386 S 0 0 0 0 0 0 -8.9684 6.8780 1.1791 C 0 0 0 0 0 0 -10.2465 6.6183 0.6907 C 0 0 0 0 0 0 -10.9817 7.7193 0.1864 C 0 0 0 0 0 0 -12.2298 7.3060 -0.2620 N 0 0 0 0 0 0 -12.1969 5.9954 -0.0265 C 0 0 0 0 0 0 -11.0723 5.5178 0.5329 N 0 0 0 0 0 0 -10.8808 4.5558 0.7688 H 0 0 0 0 0 0 -10.5147 8.9660 0.1720 N 0 0 0 0 0 0 -9.2787 9.0763 0.6703 C 0 0 0 0 0 0 -8.4845 8.1282 1.1762 N 0 0 0 0 0 0 2.3397 0.8029 0.0206 O 0 0 0 0 0 0 3.5812 1.4287 -0.2673 C 0 0 0 0 0 0 -6.9096 2.9860 -1.3448 H 0 0 0 0 0 0 -6.3584 3.9524 -2.7019 H 0 0 0 0 0 0 -5.3405 2.6764 -2.0752 H 0 0 0 0 0 0 -4.3696 5.4419 -2.4695 H 0 0 0 0 0 0 -3.9149 6.0854 -0.9216 H 0 0 0 0 0 0 -3.0553 3.3769 -2.0334 H 0 0 0 0 0 0 -2.0744 4.8021 -1.8663 H 0 0 0 0 0 0 -0.0147 4.7444 -0.4513 H 0 0 0 0 0 0 2.0942 3.5137 -0.4775 H 0 0 0 0 0 0 -0.0049 -0.1239 0.5095 H 0 0 0 0 0 0 -2.5008 -0.0865 0.1672 H 0 0 0 0 0 0 -2.4991 0.6988 1.7296 H 0 0 0 0 0 0 -3.9197 1.5820 -0.7974 H 0 0 0 0 0 0 -4.6480 1.1458 0.7263 H 0 0 0 0 0 0 -5.4291 4.6730 2.5919 H 0 0 0 0 0 0 -4.2956 5.6110 1.6410 H 0 0 0 0 0 0 -13.0355 5.3579 -0.2745 H 0 0 0 0 0 0 -8.8681 10.0755 0.6724 H 0 0 0 0 0 0 3.5867 1.8614 -1.2686 H 0 0 0 0 0 0 3.8157 2.2035 0.4638 H 0 0 0 0 0 0 4.3769 0.6850 -0.2256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 17 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 49 1 0 0 0 14 50 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 34 2 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 33 54 1 0 0 0 35 36 1 0 0 0 36 55 1 0 0 0 36 56 1 0 0 0 36 57 1 0 0 0 M END > ZINC01703520 > 2_S_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 20_S_24_22_19_21 > -42.7816 > 9.31453e-05 > 1 > 2_S_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 20_S_24_22_19_21 > 2_S_22_17_3_1 > 5_S_7_15_4_6 > 15_S_17_5_14_16 > 17_R_2_15_19_18 > 20_S_24_22_19_21 > ZINC01703520-608 $$$$ ZINC01735419 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.6221 -9.1217 4.6784 C 0 0 0 0 0 0 -4.8023 -8.0788 3.9169 C 0 0 0 0 0 0 -5.3322 -6.7942 4.2090 O 0 0 0 0 0 0 -4.7419 -5.6939 3.6271 C 0 0 0 0 0 0 -5.2909 -4.4362 3.9404 C 0 0 0 0 0 0 -4.7527 -3.2562 3.3923 C 0 0 0 0 0 0 -3.6474 -3.3078 2.5138 C 0 0 0 0 0 0 -3.0948 -4.5709 2.1976 C 0 0 0 0 0 0 -3.6342 -5.7513 2.7468 C 0 0 0 0 0 0 -3.1015 -2.0654 1.9533 C 0 0 0 0 0 0 -3.6039 -0.8434 2.1821 N 0 0 0 0 0 0 -2.8952 0.1564 1.5323 N 0 0 0 0 0 0 -1.8748 -0.3307 0.8226 C 0 0 0 0 0 0 -1.6872 -2.0730 0.8948 S 0 0 0 0 0 0 -0.9900 0.4301 0.0654 N 0 0 0 0 0 0 -0.8089 1.7485 -0.1300 C 0 0 0 0 0 0 -1.8871 2.6625 -0.0916 C 0 0 0 0 0 0 -1.6636 4.0355 -0.3140 C 0 0 0 0 0 0 -0.3627 4.4944 -0.5917 C 0 0 0 0 0 0 0.7185 3.5939 -0.6289 C 0 0 0 0 0 0 0.4933 2.2215 -0.4024 C 0 0 0 0 0 0 -0.0780 6.2382 -0.8923 S 0 0 0 0 0 0 -1.1420 7.0050 -0.2279 O 0 0 0 0 0 0 1.3378 6.5298 -0.6225 O 0 0 0 0 0 0 -0.3196 6.3949 -2.6040 N 0 0 0 0 0 0 0.7319 5.9456 -3.5375 C 0 0 0 0 0 0 0.3729 4.5950 -4.1831 C 0 0 0 0 0 0 -1.0119 4.6447 -4.8393 C 0 0 0 0 0 0 -2.0599 5.0701 -3.8041 C 0 0 0 0 0 0 -1.6900 6.4159 -3.1537 C 0 0 0 0 0 0 -5.2515 -10.1283 4.4851 H 0 0 0 0 0 0 -5.5736 -8.9461 5.7532 H 0 0 0 0 0 0 -6.6702 -9.0864 4.3806 H 0 0 0 0 0 0 -4.8579 -8.2794 2.8458 H 0 0 0 0 0 0 -3.7569 -8.1386 4.2239 H 0 0 0 0 0 0 -6.1361 -4.3774 4.6106 H 0 0 0 0 0 0 -5.1973 -2.3062 3.6534 H 0 0 0 0 0 0 -2.2513 -4.6584 1.5303 H 0 0 0 0 0 0 -3.1785 -6.6911 2.4757 H 0 0 0 0 0 0 -0.2281 -0.1332 -0.2761 H 0 0 0 0 0 0 -2.8941 2.3254 0.1072 H 0 0 0 0 0 0 -2.4823 4.7393 -0.2789 H 0 0 0 0 0 0 1.7127 3.9641 -0.8321 H 0 0 0 0 0 0 1.3331 1.5429 -0.4329 H 0 0 0 0 0 0 0.8531 6.7054 -4.3104 H 0 0 0 0 0 0 1.6919 5.8819 -3.0236 H 0 0 0 0 0 0 0.3952 3.8043 -3.4334 H 0 0 0 0 0 0 1.1265 4.3308 -4.9259 H 0 0 0 0 0 0 -1.2677 3.6706 -5.2573 H 0 0 0 0 0 0 -1.0034 5.3517 -5.6699 H 0 0 0 0 0 0 -2.1546 4.2983 -3.0409 H 0 0 0 0 0 0 -3.0393 5.1482 -4.2776 H 0 0 0 0 0 0 -2.4069 6.6739 -2.3731 H 0 0 0 0 0 0 -1.7507 7.2140 -3.8945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 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 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01735419 > -3.18361 > 0.000127555 > 1 > ZINC01735419-609 $$$$ ZINC01795895 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 12.9564 -2.4853 5.4643 C 0 0 0 0 0 0 11.9030 -3.4160 5.6681 O 0 0 0 0 0 0 10.6563 -3.1059 5.1701 C 0 0 0 0 0 0 10.3550 -1.9200 4.4599 C 0 0 0 0 0 0 9.0514 -1.6857 3.9864 C 0 0 0 0 0 0 8.0266 -2.6330 4.2164 C 0 0 0 0 0 0 8.3131 -3.8217 4.9221 C 0 0 0 0 0 0 9.6307 -4.0448 5.3930 C 0 0 0 0 0 0 7.2677 -4.7066 5.1070 O 0 0 0 0 0 0 7.5193 -5.8981 5.8384 C 0 0 0 0 0 0 6.6848 -2.4850 3.7786 N 0 0 0 0 0 0 6.0907 -1.5026 3.0847 C 0 0 0 0 0 0 6.6205 -0.4407 2.7617 O 0 0 0 0 0 0 4.6400 -1.7490 2.7857 C 0 0 0 0 0 0 4.1703 -3.0427 2.4605 C 0 0 0 0 0 0 2.8091 -3.2493 2.1671 C 0 0 0 0 0 0 1.9088 -2.1681 2.1887 C 0 0 0 0 0 0 2.3628 -0.8646 2.4981 C 0 0 0 0 0 0 3.7338 -0.6674 2.7891 C 0 0 0 0 0 0 1.4546 0.2404 2.5088 N 0 0 0 0 0 0 1.3669 1.1394 3.5066 C 0 0 0 0 0 0 2.0007 1.1340 4.5626 O 0 0 0 0 0 0 0.3310 2.2188 3.2005 C 0 0 1 0 0 0 -0.4645 2.1422 3.9425 H 0 0 0 0 0 0 0.8818 3.6832 3.1505 C 0 0 2 0 0 0 1.2322 4.0389 4.1205 H 0 0 0 0 0 0 -0.2873 4.5175 2.6295 C 0 0 0 0 0 0 -0.7432 4.1542 1.4158 C 0 0 0 0 0 0 -0.0076 2.9744 0.7823 C 0 0 2 0 0 0 -0.3945 2.7429 -0.2112 H 0 0 0 0 0 0 -0.1951 1.7989 1.7990 C 0 0 1 0 0 0 -1.2470 1.5174 1.8579 H 0 0 0 0 0 0 0.6150 0.5391 1.5003 C 0 0 0 0 0 0 0.4715 -0.0868 0.4493 O 0 0 0 0 0 0 1.4948 3.3234 0.7239 C 0 0 2 0 0 0 2.1064 2.6191 0.1612 H 0 0 0 0 0 0 2.0118 3.7352 2.1005 C 0 0 1 0 0 0 2.9554 3.2954 2.4216 H 0 0 0 0 0 0 2.0962 4.7005 0.9331 C 0 0 0 0 0 0 13.1536 -2.3325 4.4023 H 0 0 0 0 0 0 12.7369 -1.5254 5.9337 H 0 0 0 0 0 0 13.8700 -2.8714 5.9163 H 0 0 0 0 0 0 11.1053 -1.1700 4.2626 H 0 0 0 0 0 0 8.8674 -0.7681 3.4497 H 0 0 0 0 0 0 9.8895 -4.9401 5.9358 H 0 0 0 0 0 0 8.2641 -6.5213 5.3415 H 0 0 0 0 0 0 7.8493 -5.6802 6.8551 H 0 0 0 0 0 0 6.5994 -6.4784 5.9088 H 0 0 0 0 0 0 6.0858 -3.2558 4.0314 H 0 0 0 0 0 0 4.8490 -3.8826 2.4180 H 0 0 0 0 0 0 2.4543 -4.2382 1.9150 H 0 0 0 0 0 0 0.8692 -2.3470 1.9530 H 0 0 0 0 0 0 4.1056 0.3215 3.0227 H 0 0 0 0 0 0 -0.6921 5.3345 3.2099 H 0 0 0 0 0 0 -1.5587 4.6441 0.9029 H 0 0 0 0 0 0 3.0840 4.8739 0.5105 H 0 0 0 0 0 0 1.4478 5.5737 0.9155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 1 42 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 10 46 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 12 1 0 0 0 11 49 1 0 0 0 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 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 18 2 0 0 0 17 52 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 53 1 0 0 0 20 33 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 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 35 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 35 36 1 0 0 0 35 39 1 0 0 0 35 37 1 0 0 0 37 38 1 0 0 0 37 39 1 0 0 0 39 56 1 0 0 0 39 57 1 0 0 0 M END > ZINC01795895 > 23_S_21_31_25_24 > 25_R_23_37_27_26 > 29_S_31_35_28_30 > 31_R_33_23_29_32 > 35_S_29_37_39_36 > 37_R_25_35_39_38 > 78.6858 > 7.96269e-05 > 1 > 23_S_21_31_25_24 > 25_R_23_37_27_26 > 29_S_31_35_28_30 > 31_R_33_23_29_32 > 35_S_29_37_39_36 > 37_R_25_35_39_38 > 23_S_21_31_25_24 > 25_R_23_37_27_26 > 29_S_31_35_28_30 > 31_R_33_23_29_32 > 35_S_29_37_39_36 > 37_R_25_35_39_38 > ZINC01795895-610 $$$$ ZINC01810559 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.0138 -2.3436 -5.0397 C 0 0 0 0 0 0 4.7064 -1.8647 -3.7396 O 0 0 0 0 0 0 5.5956 -2.1186 -2.7151 C 0 0 0 0 0 0 6.8000 -2.8475 -2.8821 C 0 0 0 0 0 0 7.6730 -3.0792 -1.7990 C 0 0 0 0 0 0 7.3281 -2.5692 -0.5291 C 0 0 0 0 0 0 6.1360 -1.8444 -0.3500 C 0 0 0 0 0 0 5.2610 -1.6134 -1.4390 C 0 0 0 0 0 0 4.0779 -0.9120 -1.3364 O 0 0 0 0 0 0 3.6874 -0.4057 -0.0669 C 0 0 0 0 0 0 2.3557 0.3244 -0.1135 C 0 0 0 0 0 0 1.5191 0.2406 -1.2483 C 0 0 0 0 0 0 0.2829 0.9158 -1.2701 C 0 0 0 0 0 0 -0.1255 1.6755 -0.1569 C 0 0 0 0 0 0 0.7028 1.7588 0.9789 C 0 0 0 0 0 0 1.9392 1.0836 1.0005 C 0 0 0 0 0 0 8.9095 -3.8452 -2.0400 C 0 0 0 0 0 0 9.8514 -4.1576 -1.1274 C 0 0 0 0 0 0 11.0211 -4.9234 -1.5190 C 0 0 0 0 0 0 11.2600 -5.3429 -2.6491 O 0 0 0 0 0 0 11.8456 -5.1424 -0.4866 N 0 0 0 0 0 0 13.1096 -5.8701 -0.5892 C 0 0 2 0 0 0 13.6683 -5.4935 -1.4497 H 0 0 0 0 0 0 12.9040 -7.3883 -0.7809 C 0 0 0 0 0 0 14.2359 -8.1002 -0.5140 C 0 0 0 0 0 0 15.1402 -7.0690 0.6757 S 0 0 0 0 0 0 16.4045 -6.6461 0.0636 O 0 0 0 0 0 0 15.0923 -7.6991 1.9999 O 0 0 0 0 0 0 13.9795 -5.6710 0.6593 C 0 0 0 0 0 0 5.9440 -1.9138 -5.4137 H 0 0 0 0 0 0 5.0829 -3.4320 -5.0578 H 0 0 0 0 0 0 4.2184 -2.0533 -5.7259 H 0 0 0 0 0 0 7.0741 -3.2423 -3.8478 H 0 0 0 0 0 0 7.9651 -2.7215 0.3275 H 0 0 0 0 0 0 5.9153 -1.4741 0.6385 H 0 0 0 0 0 0 4.4442 0.2886 0.3019 H 0 0 0 0 0 0 3.5966 -1.2234 0.6496 H 0 0 0 0 0 0 1.8232 -0.3410 -2.1073 H 0 0 0 0 0 0 -0.3510 0.8494 -2.1425 H 0 0 0 0 0 0 -1.0737 2.1931 -0.1747 H 0 0 0 0 0 0 0.3894 2.3405 1.8337 H 0 0 0 0 0 0 2.5692 1.1503 1.8754 H 0 0 0 0 0 0 9.0552 -4.1803 -3.0591 H 0 0 0 0 0 0 9.7412 -3.8408 -0.1030 H 0 0 0 0 0 0 11.5810 -4.7658 0.4088 H 0 0 0 0 0 0 12.1664 -7.7458 -0.0611 H 0 0 0 0 0 0 12.5198 -7.6260 -1.7740 H 0 0 0 0 0 0 14.8499 -8.1553 -1.4122 H 0 0 0 0 0 0 14.1236 -9.1026 -0.1039 H 0 0 0 0 0 0 14.5568 -4.7471 0.6511 H 0 0 0 0 0 0 13.4182 -5.7372 1.5895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC01810559 > 22_R_21_29_24_23 > -36.9512 > 9.50147e-05 > 1 > 22_R_21_29_24_23 > 22_R_21_29_24_23 > ZINC01810559-611 $$$$ ZINC01867307 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.5495 0.0160 3.7916 C 0 0 0 0 0 0 -2.6024 1.2077 3.6414 C 0 0 0 0 0 0 -1.3172 0.7154 3.2917 O 0 0 0 0 0 0 -0.2970 1.6229 3.1078 C 0 0 0 0 0 0 0.9659 1.0987 2.7682 C 0 0 0 0 0 0 2.0691 1.9476 2.5598 C 0 0 0 0 0 0 1.9199 3.3454 2.6904 C 0 0 0 0 0 0 0.6582 3.8805 3.0308 C 0 0 0 0 0 0 -0.4423 3.0267 3.2380 C 0 0 0 0 0 0 3.0354 4.2114 2.4777 N 0 0 0 0 0 0 3.1766 4.7718 1.2380 C 0 0 0 0 0 0 2.3757 4.5273 0.3267 O 0 0 0 0 0 0 4.3227 5.6699 1.0602 C 0 0 0 0 0 0 4.4320 6.3392 -0.1193 C 0 0 0 0 0 0 5.3645 7.4108 -0.5014 C 0 0 0 0 0 0 6.2587 7.1921 -1.5654 C 0 0 0 0 0 0 7.1413 8.2066 -1.9754 C 0 0 0 0 0 0 7.1404 9.4632 -1.3237 C 0 0 0 0 0 0 6.2282 9.6885 -0.2660 C 0 0 0 0 0 0 5.3134 8.6757 0.1293 C 0 0 0 0 0 0 4.3854 8.8464 1.1358 O 0 0 0 0 0 0 3.6552 10.0655 1.1346 C 0 0 0 0 0 0 6.2490 10.9000 0.3757 O 0 0 0 0 0 0 7.2146 10.9599 1.4119 C 0 0 0 0 0 0 7.9890 10.4988 -1.6582 O 0 0 0 0 0 0 8.8849 10.3155 -2.7439 C 0 0 0 0 0 0 5.2172 5.7795 2.2411 C 0 0 0 0 0 0 5.0291 5.2156 3.3554 N 0 0 0 0 0 0 3.8925 4.4219 3.5301 C 0 0 0 0 0 0 3.6813 3.9106 4.6291 O 0 0 0 0 0 0 6.3596 6.5188 2.0493 O 0 0 0 0 0 0 -3.6184 -0.5461 2.8602 H 0 0 0 0 0 0 -3.1989 -0.6641 4.5682 H 0 0 0 0 0 0 -4.5529 0.3455 4.0609 H 0 0 0 0 0 0 -2.5560 1.7601 4.5813 H 0 0 0 0 0 0 -2.9770 1.8786 2.8667 H 0 0 0 0 0 0 1.0870 0.0303 2.6680 H 0 0 0 0 0 0 3.0269 1.5203 2.3024 H 0 0 0 0 0 0 0.5289 4.9477 3.1333 H 0 0 0 0 0 0 -1.3885 3.4756 3.4959 H 0 0 0 0 0 0 3.6822 6.1595 -0.8770 H 0 0 0 0 0 0 6.2753 6.2364 -2.0689 H 0 0 0 0 0 0 7.8153 7.9914 -2.7898 H 0 0 0 0 0 0 2.6718 9.8940 1.5716 H 0 0 0 0 0 0 4.1534 10.8209 1.7422 H 0 0 0 0 0 0 3.5043 10.4597 0.1282 H 0 0 0 0 0 0 7.1620 11.9307 1.9042 H 0 0 0 0 0 0 7.0317 10.1910 2.1640 H 0 0 0 0 0 0 8.2262 10.8351 1.0236 H 0 0 0 0 0 0 9.5886 9.5056 -2.5478 H 0 0 0 0 0 0 8.3502 10.1153 -3.6733 H 0 0 0 0 0 0 9.4647 11.2271 -2.8881 H 0 0 0 0 0 0 6.7776 6.5260 2.8964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 25 1 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 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC01867307 > 30.4748 > 6.33242e-05 > 1 > ZINC01867307-612 $$$$ ZINC01885642 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.5626 14.0249 -5.4378 C 0 0 0 0 0 0 1.1117 12.6474 -4.9720 C 0 0 0 0 0 0 1.7099 11.6523 -5.3708 O 0 0 0 0 0 0 0.0737 12.6267 -4.1183 N 0 0 0 0 0 0 -0.5686 11.5070 -3.5237 C 0 0 0 0 0 0 -0.5463 10.2062 -4.0867 C 0 0 0 0 0 0 -1.2239 9.1456 -3.4531 C 0 0 0 0 0 0 -1.9334 9.3808 -2.2607 C 0 0 0 0 0 0 -1.9702 10.6706 -1.6968 C 0 0 0 0 0 0 -1.2946 11.7315 -2.3326 C 0 0 0 0 0 0 -2.7755 8.0214 -1.4518 S 0 0 0 0 0 0 -3.2600 7.1396 -2.5255 O 0 0 0 0 0 0 -3.7240 8.6194 -0.5006 O 0 0 0 0 0 0 -1.5138 7.3082 -0.6218 N 0 0 0 0 0 0 -1.5083 6.0700 -0.2347 C 0 0 0 0 0 0 -2.6255 5.0565 -0.2119 C 0 0 0 0 0 0 -2.4045 3.7693 -0.2209 N 0 0 0 0 0 0 -1.0879 3.2905 -0.0939 C 0 0 0 0 0 0 -0.8296 1.9086 -0.1740 C 0 0 0 0 0 0 0.4827 1.4228 -0.0056 C 0 0 0 0 0 0 1.5426 2.3168 0.2480 C 0 0 0 0 0 0 1.2951 3.7012 0.3312 C 0 0 0 0 0 0 -0.0188 4.1805 0.1617 C 0 0 0 0 0 0 -0.3164 5.4907 0.1900 N 0 0 0 0 0 0 0.4822 6.0888 0.3044 H 0 0 0 0 0 0 -3.9037 5.5805 -0.0347 N 0 0 0 0 0 0 -4.3000 5.8836 1.3457 C 0 0 0 0 0 0 -5.6123 6.6836 1.4490 C 0 0 0 0 0 0 -6.7339 6.0388 0.6304 C 0 0 0 0 0 0 -6.2603 5.8597 -0.8140 C 0 0 0 0 0 0 -4.9753 5.0199 -0.8628 C 0 0 0 0 0 0 1.9110 14.6203 -4.5941 H 0 0 0 0 0 0 2.3836 13.9334 -6.1499 H 0 0 0 0 0 0 0.7450 14.5510 -5.9303 H 0 0 0 0 0 0 -0.2585 13.5303 -3.8228 H 0 0 0 0 0 0 -0.0213 10.0003 -5.0082 H 0 0 0 0 0 0 -1.2067 8.1514 -3.8759 H 0 0 0 0 0 0 -2.5173 10.8381 -0.7804 H 0 0 0 0 0 0 -1.3332 12.7157 -1.8889 H 0 0 0 0 0 0 -1.6409 1.2199 -0.3601 H 0 0 0 0 0 0 0.6738 0.3613 -0.0687 H 0 0 0 0 0 0 2.5467 1.9391 0.3756 H 0 0 0 0 0 0 2.1159 4.3777 0.5178 H 0 0 0 0 0 0 -4.4057 4.9404 1.8840 H 0 0 0 0 0 0 -3.5055 6.4385 1.8469 H 0 0 0 0 0 0 -5.4511 7.7027 1.0985 H 0 0 0 0 0 0 -5.9121 6.7690 2.4937 H 0 0 0 0 0 0 -7.6300 6.6594 0.6616 H 0 0 0 0 0 0 -7.0022 5.0720 1.0584 H 0 0 0 0 0 0 -6.0733 6.8348 -1.2673 H 0 0 0 0 0 0 -7.0389 5.3838 -1.4106 H 0 0 0 0 0 0 -4.6336 4.9403 -1.8964 H 0 0 0 0 0 0 -5.1853 4.0031 -0.5272 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 2 0 0 0 2 4 1 0 0 0 4 5 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 2 0 0 0 15 24 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 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 26 31 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01885642 > 28.9839 > 0.000148584 > 1 > ZINC01885642-613 $$$$ ZINC01906143 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.2382 -13.1635 -0.7256 C 0 0 0 0 0 0 -5.7251 -12.3297 0.3154 O 0 0 0 0 0 0 -5.4945 -10.9747 0.2233 C 0 0 0 0 0 0 -5.9826 -10.1717 1.2713 C 0 0 0 0 0 0 -5.7924 -8.7772 1.2640 C 0 0 0 0 0 0 -5.1054 -8.1509 0.1976 C 0 0 0 0 0 0 -4.6161 -8.9569 -0.8577 C 0 0 0 0 0 0 -4.8064 -10.3520 -0.8461 C 0 0 0 0 0 0 -4.9081 -6.7314 0.1877 N 0 0 0 0 0 0 -3.7317 -6.1290 -0.0884 C 0 0 0 0 0 0 -2.6654 -6.6666 -0.3928 O 0 0 0 0 0 0 -3.9574 -4.7097 0.0281 C 0 0 0 0 0 0 -5.2474 -4.5302 0.3308 C 0 0 0 0 0 0 -5.8754 -5.8251 0.4496 C 0 0 0 0 0 0 -7.0537 -6.0598 0.7250 O 0 0 0 0 0 0 -6.0884 -3.0253 0.4780 Cl 0 0 0 0 0 0 -2.9218 -3.8131 -0.2306 N 0 0 0 0 0 0 -2.6529 -2.6318 0.3596 C 0 0 0 0 0 0 -3.1547 -2.2853 1.6344 C 0 0 0 0 0 0 -2.8103 -1.0548 2.2246 C 0 0 0 0 0 0 -1.9622 -0.1599 1.5456 C 0 0 0 0 0 0 -1.4634 -0.4891 0.2658 C 0 0 0 0 0 0 -1.7904 -1.7374 -0.3044 C 0 0 0 0 0 0 -0.5284 0.4293 -0.4674 C 0 0 0 0 0 0 0.5695 0.0016 -0.8211 O 0 0 0 0 0 0 -0.9436 1.6882 -0.7402 N 0 0 0 0 0 0 -2.2958 2.2254 -0.5588 C 0 0 0 0 0 0 -2.2441 3.6763 -1.0439 C 0 0 0 0 0 0 -1.0648 3.7101 -2.0055 C 0 0 0 0 0 0 -0.1071 2.6539 -1.4533 C 0 0 0 0 0 0 -5.4964 -14.1996 -0.5069 H 0 0 0 0 0 0 -5.6889 -12.9070 -1.6852 H 0 0 0 0 0 0 -4.1521 -13.1050 -0.8080 H 0 0 0 0 0 0 -6.5114 -10.6342 2.0916 H 0 0 0 0 0 0 -6.1845 -8.1970 2.0871 H 0 0 0 0 0 0 -4.0849 -8.5144 -1.6883 H 0 0 0 0 0 0 -4.4118 -10.9226 -1.6722 H 0 0 0 0 0 0 -2.1392 -4.2302 -0.7230 H 0 0 0 0 0 0 -3.7891 -2.9630 2.1851 H 0 0 0 0 0 0 -3.1877 -0.8041 3.2055 H 0 0 0 0 0 0 -1.6825 0.7716 2.0175 H 0 0 0 0 0 0 -1.3771 -1.9953 -1.2697 H 0 0 0 0 0 0 -2.9940 1.6430 -1.1625 H 0 0 0 0 0 0 -2.6330 2.1876 0.4760 H 0 0 0 0 0 0 -2.0447 4.3385 -0.1999 H 0 0 0 0 0 0 -3.1769 4.0014 -1.5065 H 0 0 0 0 0 0 -0.6073 4.6973 -2.0830 H 0 0 0 0 0 0 -1.3965 3.4183 -3.0032 H 0 0 0 0 0 0 0.5958 3.0964 -0.7460 H 0 0 0 0 0 0 0.4736 2.1913 -2.2540 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC01906143 > 76.4821 > 5.82529e-05 > 1 > ZINC01906143-614 $$$$ ZINC01912320 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3784 -0.7129 -5.5485 C 0 0 0 0 0 0 2.3244 -0.6494 -4.0362 C 0 0 0 0 0 0 3.4338 -0.1653 -3.3097 C 0 0 0 0 0 0 3.3851 -0.1081 -1.9027 C 0 0 0 0 0 0 2.2271 -0.5383 -1.2276 C 0 0 0 0 0 0 1.1154 -1.0201 -1.9448 C 0 0 0 0 0 0 1.1662 -1.0780 -3.3520 C 0 0 0 0 0 0 2.1586 -0.4216 0.5579 S 0 0 0 0 0 0 3.4940 -0.6772 1.1159 O 0 0 0 0 0 0 0.9669 -1.1186 1.0657 O 0 0 0 0 0 0 1.8858 1.2581 0.8108 N 0 0 0 0 0 0 0.9871 2.0348 0.1726 C 0 0 0 0 0 0 -0.3648 1.6263 0.1519 C 0 0 0 0 0 0 -1.3390 2.3837 -0.5203 C 0 0 0 0 0 0 -0.9730 3.5670 -1.1853 C 0 0 0 0 0 0 0.3695 3.9910 -1.1627 C 0 0 0 0 0 0 1.3624 3.2512 -0.4736 C 0 0 0 0 0 0 2.7879 3.7506 -0.4912 C 0 0 0 0 0 0 3.7435 2.9763 -0.4289 O 0 0 0 0 0 0 2.9385 5.0759 -0.5118 N 0 0 0 0 0 0 4.1896 5.8108 -0.4154 C 0 0 2 0 0 0 4.9238 5.1923 0.1051 H 0 0 0 0 0 0 3.9474 7.0409 0.4468 C 0 0 0 0 0 0 4.9405 7.5207 1.3197 C 0 0 0 0 0 0 4.6685 8.6676 2.0842 C 0 0 0 0 0 0 3.4178 9.2908 1.9409 C 0 0 0 0 0 0 2.4902 8.7415 1.0403 C 0 0 0 0 0 0 2.7421 7.6409 0.3048 N 0 0 0 0 0 0 4.8081 6.2247 -1.7491 C 0 0 0 0 0 0 3.9703 6.4575 -2.9919 C 0 0 0 0 0 0 4.8932 5.2679 -2.9226 C 0 0 0 0 0 0 -2.0149 4.3785 -1.9272 C 0 0 0 0 0 0 2.7728 -1.6769 -5.8705 H 0 0 0 0 0 0 1.3851 -0.5863 -5.9801 H 0 0 0 0 0 0 3.0205 0.0722 -5.9491 H 0 0 0 0 0 0 4.3241 0.1661 -3.8248 H 0 0 0 0 0 0 4.2227 0.2711 -1.3345 H 0 0 0 0 0 0 0.2316 -1.3370 -1.4104 H 0 0 0 0 0 0 0.3129 -1.4500 -3.9008 H 0 0 0 0 0 0 2.7943 1.7015 0.8661 H 0 0 0 0 0 0 -0.6698 0.7219 0.6586 H 0 0 0 0 0 0 -2.3652 2.0458 -0.5239 H 0 0 0 0 0 0 0.6348 4.8945 -1.6927 H 0 0 0 0 0 0 2.1252 5.6718 -0.4376 H 0 0 0 0 0 0 5.8936 7.0191 1.4053 H 0 0 0 0 0 0 5.4062 9.0630 2.7672 H 0 0 0 0 0 0 3.1705 10.1744 2.5103 H 0 0 0 0 0 0 1.5201 9.1971 0.9067 H 0 0 0 0 0 0 5.6745 6.8731 -1.6295 H 0 0 0 0 0 0 2.9001 6.2689 -2.9358 H 0 0 0 0 0 0 4.2589 7.2831 -3.6393 H 0 0 0 0 0 0 5.7972 5.2980 -3.5275 H 0 0 0 0 0 0 4.4389 4.2843 -2.8248 H 0 0 0 0 0 0 -2.0271 4.1013 -2.9815 H 0 0 0 0 0 0 -3.0104 4.2075 -1.5161 H 0 0 0 0 0 0 -1.8011 5.4452 -1.8538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 29 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01912320 > 21_S_20_23_29_22 > -46.3853 > 6.55854e-05 > 1 > 21_S_20_23_29_22 > 21_S_20_23_29_22 > ZINC01912320-615 $$$$ ZINC01964326 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.0182 10.6900 1.1468 C 0 0 0 0 0 0 -7.3208 9.3378 1.3054 C 0 0 0 0 0 0 -5.9177 9.5521 1.2687 O 0 0 0 0 0 0 -5.0862 8.4603 1.3927 C 0 0 0 0 0 0 -3.7010 8.7062 1.3479 C 0 0 0 0 0 0 -2.7743 7.6533 1.4640 C 0 0 0 0 0 0 -3.2181 6.3203 1.6309 C 0 0 0 0 0 0 -4.6105 6.0719 1.6782 C 0 0 0 0 0 0 -5.5347 7.1276 1.5597 C 0 0 0 0 0 0 -2.2775 5.2454 1.7476 N 0 0 0 0 0 0 -2.3657 4.0809 1.0703 C 0 0 0 0 0 0 -3.2476 3.7337 0.2825 O 0 0 0 0 0 0 -1.2225 3.2916 1.4558 C 0 0 0 0 0 0 -0.5319 3.9961 2.3584 C 0 0 0 0 0 0 -1.1916 5.2661 2.5515 C 0 0 0 0 0 0 -0.8447 6.1803 3.3020 O 0 0 0 0 0 0 0.8664 3.4837 3.2393 Cl 0 0 0 0 0 0 -1.0526 2.0089 0.9368 N 0 0 0 0 0 0 0.0879 1.3681 0.6125 C 0 0 0 0 0 0 1.3020 2.0493 0.3701 C 0 0 0 0 0 0 2.4613 1.3345 0.0111 C 0 0 0 0 0 0 2.4288 -0.0707 -0.1055 C 0 0 0 0 0 0 1.2045 -0.7469 0.0921 C 0 0 0 0 0 0 0.0448 -0.0314 0.4497 C 0 0 0 0 0 0 3.6727 -0.8105 -0.5142 C 0 0 0 0 0 0 4.2427 -0.4900 -1.5563 O 0 0 0 0 0 0 4.1339 -1.7891 0.2987 N 0 0 0 0 0 0 3.6557 -2.1067 1.6477 C 0 0 0 0 0 0 4.5175 -3.2724 2.1389 C 0 0 0 0 0 0 5.7962 -3.1662 1.3202 C 0 0 0 0 0 0 5.3363 -2.5643 -0.0080 C 0 0 0 0 0 0 -7.7348 11.3706 1.9499 H 0 0 0 0 0 0 -7.7483 11.1583 0.2001 H 0 0 0 0 0 0 -9.1019 10.5762 1.1690 H 0 0 0 0 0 0 -7.6256 8.6708 0.4975 H 0 0 0 0 0 0 -7.6121 8.8840 2.2540 H 0 0 0 0 0 0 -3.3461 9.7186 1.2233 H 0 0 0 0 0 0 -1.7196 7.8854 1.4263 H 0 0 0 0 0 0 -4.9870 5.0667 1.8029 H 0 0 0 0 0 0 -6.5853 6.8860 1.5991 H 0 0 0 0 0 0 -1.8895 1.6385 0.5002 H 0 0 0 0 0 0 1.3601 3.1249 0.4394 H 0 0 0 0 0 0 3.3823 1.8676 -0.1801 H 0 0 0 0 0 0 1.1481 -1.8176 -0.0412 H 0 0 0 0 0 0 -0.8789 -0.5709 0.6025 H 0 0 0 0 0 0 3.7904 -1.2328 2.2874 H 0 0 0 0 0 0 2.6021 -2.3818 1.6710 H 0 0 0 0 0 0 4.0193 -4.2170 1.9151 H 0 0 0 0 0 0 4.6995 -3.2406 3.2140 H 0 0 0 0 0 0 6.3039 -4.1239 1.1977 H 0 0 0 0 0 0 6.4905 -2.4825 1.8113 H 0 0 0 0 0 0 5.0747 -3.3470 -0.7215 H 0 0 0 0 0 0 6.1219 -1.9535 -0.4574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 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 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 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 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01964326 > 81.6427 > 6.99395e-05 > 1 > ZINC01964326-616 $$$$ ZINC02004081 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.4573 5.6399 2.4032 C 0 0 0 0 0 0 1.3888 4.8596 1.0856 C 0 0 0 0 0 0 1.2171 3.3492 1.3052 C 0 0 0 0 0 0 1.1546 2.5636 -0.0135 C 0 0 0 0 0 0 1.0102 1.0890 0.1995 C 0 0 0 0 0 0 -0.1778 0.4899 0.3044 N 0 0 0 0 0 0 0.1042 -0.8411 0.5091 N 0 0 0 0 0 0 1.4377 -0.9293 0.5260 C 0 0 0 0 0 0 2.0601 0.2543 0.3523 N 0 0 0 0 0 0 3.4877 0.5489 0.3361 C 0 0 0 0 0 0 3.9902 0.8499 -1.0645 C 0 0 0 0 0 0 3.8685 -0.1146 -2.0848 C 0 0 0 0 0 0 4.3461 0.1610 -3.3797 C 0 0 0 0 0 0 4.9618 1.3956 -3.6821 C 0 0 0 0 0 0 5.0820 2.3529 -2.6502 C 0 0 0 0 0 0 4.6057 2.0853 -1.3522 C 0 0 0 0 0 0 5.4547 1.6957 -5.0434 C 0 0 0 0 0 0 5.0322 2.8990 -5.6571 C 0 0 0 0 0 0 5.4403 3.2413 -6.9594 C 0 0 0 0 0 0 6.2834 2.3747 -7.6739 C 0 0 0 0 0 0 6.7132 1.1769 -7.0749 C 0 0 0 0 0 0 6.3182 0.8230 -5.7661 C 0 0 0 0 0 0 6.8366 -0.4445 -5.2158 C 0 0 0 0 0 0 7.2238 -2.4854 -4.9941 N 0 0 0 0 0 0 7.9220 -1.8088 -4.0656 N 0 0 0 0 0 0 7.7015 -0.4911 -4.1951 N 0 0 0 0 0 0 2.3101 -2.4407 0.7779 S 0 0 0 0 0 0 1.2301 -3.5363 -0.1833 C 0 0 0 0 0 0 1.5780 6.7075 2.2172 H 0 0 0 0 0 0 0.5474 5.5062 2.9892 H 0 0 0 0 0 0 2.3001 5.3127 3.0131 H 0 0 0 0 0 0 2.2967 5.0458 0.5099 H 0 0 0 0 0 0 0.5608 5.2391 0.4850 H 0 0 0 0 0 0 0.3064 3.1602 1.8758 H 0 0 0 0 0 0 2.0421 2.9743 1.9117 H 0 0 0 0 0 0 2.0334 2.7616 -0.6239 H 0 0 0 0 0 0 0.3026 2.9034 -0.6035 H 0 0 0 0 0 0 3.6777 1.3908 1.0013 H 0 0 0 0 0 0 4.0504 -0.2929 0.7393 H 0 0 0 0 0 0 3.4287 -1.0803 -1.8829 H 0 0 0 0 0 0 4.2690 -0.5988 -4.1458 H 0 0 0 0 0 0 5.5671 3.2952 -2.8558 H 0 0 0 0 0 0 4.7284 2.8303 -0.5807 H 0 0 0 0 0 0 4.3720 3.5633 -5.1205 H 0 0 0 0 0 0 5.1020 4.1625 -7.4095 H 0 0 0 0 0 0 6.6026 2.6204 -8.6755 H 0 0 0 0 0 0 7.3637 0.4999 -7.6097 H 0 0 0 0 0 0 1.6519 -4.5402 -0.2215 H 0 0 0 0 0 0 0.2391 -3.5942 0.2673 H 0 0 0 0 0 0 1.1271 -3.1662 -1.2039 H 0 0 0 0 0 0 6.5273 -1.6298 -5.7576 N 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 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 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 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC02004081 > 18.9581 > 7.71322e-05 > 1 > ZINC02004081-617 $$$$ ZINC02013822 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 10.3182 4.6702 3.5016 C 0 0 0 0 0 0 8.7965 4.8464 3.5511 C 0 0 0 0 0 0 8.3284 6.1212 2.8353 C 0 0 0 0 0 0 6.8031 6.2941 2.8857 C 0 0 0 0 0 0 6.3425 7.5395 2.1438 C 0 0 0 0 0 0 5.9996 7.5576 0.8256 C 0 0 0 0 0 0 5.5688 8.8286 0.2133 C 0 0 0 0 0 0 5.3052 8.9381 -0.9873 O 0 0 0 0 0 0 5.4717 9.9010 1.0537 N 0 0 0 0 0 0 5.8560 9.7941 2.4078 C 0 0 0 0 0 0 6.2706 8.6902 2.9302 N 0 0 0 0 0 0 5.7823 11.0611 3.2485 C 0 0 0 0 0 0 4.9788 11.1986 0.5509 C 0 0 0 0 0 0 6.0594 6.3188 -0.0710 C 0 0 0 0 0 0 4.8242 5.4357 0.0049 C 0 0 0 0 0 0 3.5828 5.9055 -0.4685 C 0 0 0 0 0 0 2.4433 5.0796 -0.4102 C 0 0 0 0 0 0 2.5129 3.7713 0.1214 C 0 0 0 0 0 0 3.7653 3.3115 0.5860 C 0 0 0 0 0 0 4.9110 4.1264 0.5198 C 0 0 0 0 0 0 1.2957 2.9318 0.2098 C 0 0 0 0 0 0 0.1227 3.5197 0.7428 C 0 0 0 0 0 0 -1.0713 2.7887 0.8817 C 0 0 0 0 0 0 -1.1105 1.4417 0.4884 C 0 0 0 0 0 0 0.0457 0.8429 -0.0422 C 0 0 0 0 0 0 1.2503 1.5647 -0.1938 C 0 0 0 0 0 0 2.3986 0.8413 -0.7742 C 0 0 0 0 0 0 3.9079 -0.5824 -1.0244 N 0 0 0 0 0 0 3.8609 0.1965 -2.1191 N 0 0 0 0 0 0 2.8871 1.1115 -1.9905 N 0 0 0 0 0 0 10.6731 4.6029 2.4726 H 0 0 0 0 0 0 10.8291 5.5059 3.9803 H 0 0 0 0 0 0 10.6195 3.7569 4.0154 H 0 0 0 0 0 0 8.4685 4.8678 4.5912 H 0 0 0 0 0 0 8.3192 3.9764 3.0970 H 0 0 0 0 0 0 8.6605 6.0953 1.7970 H 0 0 0 0 0 0 8.8033 6.9927 3.2879 H 0 0 0 0 0 0 6.4776 6.3631 3.9247 H 0 0 0 0 0 0 6.3039 5.4119 2.4899 H 0 0 0 0 0 0 4.7453 11.3399 3.4337 H 0 0 0 0 0 0 6.2563 10.8955 4.2165 H 0 0 0 0 0 0 6.3050 11.8892 2.7710 H 0 0 0 0 0 0 4.5371 11.1426 -0.4451 H 0 0 0 0 0 0 4.1956 11.6054 1.1906 H 0 0 0 0 0 0 5.7946 11.9192 0.4905 H 0 0 0 0 0 0 6.9388 5.7295 0.1858 H 0 0 0 0 0 0 6.2142 6.6023 -1.1129 H 0 0 0 0 0 0 3.5010 6.8939 -0.8957 H 0 0 0 0 0 0 1.5044 5.4494 -0.7931 H 0 0 0 0 0 0 3.8565 2.3067 0.9757 H 0 0 0 0 0 0 5.8541 3.7247 0.8589 H 0 0 0 0 0 0 0.1454 4.5502 1.0633 H 0 0 0 0 0 0 -1.9509 3.2599 1.2939 H 0 0 0 0 0 0 -2.0172 0.8650 0.5909 H 0 0 0 0 0 0 0.0328 -0.1927 -0.3501 H 0 0 0 0 0 0 2.9658 -0.1994 -0.1493 N 0 5 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 14 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 M CHG 1 56 -1 M END > ZINC02013822 > 28.8856 > 5.75206e-05 > 1 > ZINC02013822-618 $$$$ ZINC02049068 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0842 11.2059 -1.5890 C 0 0 0 0 0 0 1.2024 10.3771 -1.5760 C 0 0 0 0 0 0 0.8663 9.0058 -1.4783 O 0 0 0 0 0 0 1.8388 8.0873 -1.5157 C 0 0 0 0 0 0 3.0466 8.3274 -1.5853 O 0 0 0 0 0 0 1.2657 6.6718 -1.4520 C 0 0 2 0 0 0 0.4576 6.6052 -2.1818 H 0 0 0 0 0 0 0.6651 6.3662 -0.0626 C 0 0 0 0 0 0 -0.2394 5.1704 0.0080 C 0 0 0 0 0 0 -1.5906 5.2208 0.0467 C 0 0 0 0 0 0 -2.1016 3.9405 0.1164 N 0 0 0 0 0 0 -3.0918 3.7460 0.1325 H 0 0 0 0 0 0 -1.1014 2.9918 0.1240 C 0 0 0 0 0 0 0.1073 3.7506 0.0599 C 0 0 0 0 0 0 1.3193 3.0197 0.0533 C 0 0 0 0 0 0 1.3280 1.6106 0.1035 C 0 0 0 0 0 0 0.1172 0.8937 0.1662 C 0 0 0 0 0 0 -1.1070 1.5868 0.1770 C 0 0 0 0 0 0 2.2861 5.6732 -1.7847 N 0 0 1 0 0 0 2.3561 4.9733 -3.3451 S 0 0 0 0 0 0 3.3467 3.8934 -3.2594 O 0 0 0 0 0 0 0.9786 4.6834 -3.7607 O 0 0 0 0 0 0 3.0938 6.2797 -4.4085 C 0 0 0 0 0 0 2.3752 6.4858 -5.7577 C 0 0 2 0 0 0 2.0107 5.2214 -6.5885 C 0 0 0 0 0 0 1.7738 5.7770 -8.0122 C 0 0 0 0 0 0 1.9942 7.2950 -7.8164 C 0 0 2 0 0 0 2.1838 7.8307 -8.7474 H 0 0 0 0 0 0 3.1585 7.3431 -6.7932 C 0 0 0 0 0 0 3.5368 8.7847 -6.3402 C 0 0 0 0 0 0 4.4833 6.7102 -7.3038 C 0 0 0 0 0 0 0.7719 7.8443 -7.0326 C 0 0 0 0 0 0 1.0835 7.3052 -5.6446 C 0 0 0 0 0 0 0.5112 7.6323 -4.6070 O 0 0 0 0 0 0 0.1395 12.2698 -1.6666 H 0 0 0 0 0 0 -0.7146 10.9327 -2.4356 H 0 0 0 0 0 0 -0.6602 11.0493 -0.6768 H 0 0 0 0 0 0 1.8316 10.6654 -0.7327 H 0 0 0 0 0 0 1.7722 10.5552 -2.4893 H 0 0 0 0 0 0 0.0793 7.2217 0.2774 H 0 0 0 0 0 0 1.4563 6.2414 0.6772 H 0 0 0 0 0 0 -2.1651 6.1360 0.0201 H 0 0 0 0 0 0 2.2552 3.5535 -0.0044 H 0 0 0 0 0 0 2.2689 1.0802 0.0866 H 0 0 0 0 0 0 0.1285 -0.1856 0.2009 H 0 0 0 0 0 0 -2.0385 1.0431 0.2216 H 0 0 0 0 0 0 3.2067 5.8943 -1.4112 H 0 0 0 0 0 0 3.0971 7.2136 -3.8574 H 0 0 0 0 0 0 4.1316 5.9982 -4.5612 H 0 0 0 0 0 0 2.8066 4.4765 -6.5721 H 0 0 0 0 0 0 1.1101 4.7237 -6.2261 H 0 0 0 0 0 0 2.4805 5.3549 -8.7274 H 0 0 0 0 0 0 0.7728 5.5489 -8.3818 H 0 0 0 0 0 0 4.2908 8.7604 -5.5527 H 0 0 0 0 0 0 3.9616 9.3494 -7.1709 H 0 0 0 0 0 0 2.7105 9.3812 -5.9552 H 0 0 0 0 0 0 4.4098 5.6668 -7.6031 H 0 0 0 0 0 0 4.8603 7.2554 -8.1696 H 0 0 0 0 0 0 5.2595 6.7531 -6.5396 H 0 0 0 0 0 0 0.7443 8.9332 -7.0148 H 0 0 0 0 0 0 -0.1811 7.4689 -7.4045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 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 48 1 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 M END > ZINC02049068 > 6_S_19_4_8_7 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > -45.775 > 7.34137e-05 > 1 > 6_S_19_4_8_7 > 19_S_20_6_47 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > 6_S_19_4_8_7 > 19_S_20_6_47 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > ZINC02049068-619 $$$$ ZINC02064716 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -6.2124 -5.2224 8.5528 C 0 0 0 0 0 0 -5.5231 -4.9383 7.3483 O 0 0 0 0 0 0 -5.5329 -5.8456 6.3552 C 0 0 0 0 0 0 -6.1130 -6.9301 6.4324 O 0 0 0 0 0 0 -4.7687 -5.4047 5.1516 C 0 0 0 0 0 0 -4.6982 -6.2557 4.0264 C 0 0 0 0 0 0 -3.9864 -5.8679 2.8746 C 0 0 0 0 0 0 -3.3363 -4.6176 2.8197 C 0 0 0 0 0 0 -3.3936 -3.7665 3.9488 C 0 0 0 0 0 0 -4.1060 -4.1556 5.1002 C 0 0 0 0 0 0 -2.6234 -4.3064 1.6301 N 0 0 0 0 0 0 -2.2159 -3.1119 1.1682 C 0 0 0 0 0 0 -2.4117 -2.0406 1.7401 O 0 0 0 0 0 0 -1.4571 -3.1358 -0.1704 C 0 0 1 0 0 0 -0.7118 -3.9296 -0.0876 H 0 0 0 0 0 0 -2.3971 -3.5324 -1.3420 C 0 0 0 0 0 0 -1.6788 -3.6963 -2.6895 C 0 0 0 0 0 0 -2.7329 -4.4102 -3.9771 S 0 0 0 0 0 0 -1.5896 -4.3670 -5.3828 C 0 0 0 0 0 0 -0.7411 -1.8530 -0.3613 N 0 0 0 0 0 0 -1.2518 -0.7014 -0.8788 C 0 0 0 0 0 0 -2.3424 -0.5089 -1.4137 O 0 0 0 0 0 0 -0.2076 0.3391 -0.7116 C 0 0 0 0 0 0 -0.2019 1.6908 -1.0937 C 0 0 0 0 0 0 0.9621 2.4378 -0.7886 C 0 0 0 0 0 0 2.0631 1.8314 -0.1257 C 0 0 0 0 0 0 2.0231 0.4654 0.2461 C 0 0 0 0 0 0 0.8538 -0.2447 -0.0727 C 0 0 0 0 0 0 0.4930 -1.6612 0.1711 C 0 0 0 0 0 0 1.2115 -2.4866 0.7358 O 0 0 0 0 0 0 -6.1059 -4.3895 9.2475 H 0 0 0 0 0 0 -7.2758 -5.3762 8.3646 H 0 0 0 0 0 0 -5.8101 -6.1176 9.0287 H 0 0 0 0 0 0 -5.1948 -7.2161 4.0432 H 0 0 0 0 0 0 -3.9541 -6.5421 2.0312 H 0 0 0 0 0 0 -2.8927 -2.8101 3.9604 H 0 0 0 0 0 0 -4.1326 -3.4795 5.9425 H 0 0 0 0 0 0 -2.4456 -5.0858 1.0181 H 0 0 0 0 0 0 -2.8673 -4.4880 -1.1064 H 0 0 0 0 0 0 -3.2295 -2.8347 -1.4423 H 0 0 0 0 0 0 -1.3159 -2.7309 -3.0427 H 0 0 0 0 0 0 -0.8060 -4.3395 -2.5721 H 0 0 0 0 0 0 -2.0729 -4.7747 -6.2710 H 0 0 0 0 0 0 -1.2854 -3.3424 -5.5977 H 0 0 0 0 0 0 -0.6993 -4.9599 -5.1728 H 0 0 0 0 0 0 -1.0518 2.1339 -1.5941 H 0 0 0 0 0 0 1.0120 3.4826 -1.0610 H 0 0 0 0 0 0 2.9407 2.4206 0.1000 H 0 0 0 0 0 0 2.8486 -0.0138 0.7538 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 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 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 16 1 0 0 0 14 20 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC02064716 > 14_R_20_12_16_15 > 8.82526 > 9.16355e-05 > 1 > 14_R_20_12_16_15 > 14_R_20_12_16_15 > ZINC02064716-620 $$$$ ZINC02067503 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.2791 -5.8035 -5.7783 C 0 0 0 0 0 0 -3.6406 -6.5092 -6.9369 C 0 0 0 0 0 0 -3.9029 -5.8044 -8.1250 C 0 0 0 0 0 0 -3.8075 -4.3945 -8.1748 C 0 0 0 0 0 0 -3.4672 -3.6713 -6.9925 C 0 0 0 0 0 0 -3.1920 -4.3997 -5.8089 C 0 0 0 0 0 0 -3.3747 -2.1931 -6.9756 C 0 0 0 0 0 0 -2.7279 -1.4516 -6.0536 C 0 0 0 0 0 0 -2.7325 -0.0142 -6.1546 C 0 0 0 0 0 0 -2.1537 0.7428 -5.2975 N 0 0 0 0 0 0 -2.2263 2.0540 -5.5073 N 0 0 0 0 0 0 -1.6675 3.0249 -4.7052 C 0 0 0 0 0 0 -1.8496 4.2464 -5.1563 N 0 0 0 0 0 0 -1.2941 5.1485 -4.3624 C 0 0 0 0 0 0 -0.6231 4.9382 -3.2431 N 0 0 0 0 0 0 -0.5374 3.6549 -2.9307 C 0 0 0 0 0 0 -1.0307 2.6384 -3.6146 N 0 0 0 0 0 0 0.1587 3.3432 -1.7636 N 0 0 0 0 0 0 0.5494 1.9774 -1.4101 C 0 0 0 0 0 0 2.0064 1.7306 -1.8417 C 0 0 0 0 0 0 2.8588 2.6844 -1.2079 O 0 0 0 0 0 0 2.5008 4.0305 -1.5186 C 0 0 0 0 0 0 1.0459 4.2894 -1.0863 C 0 0 0 0 0 0 -1.4278 6.4754 -4.7562 N 0 0 0 0 0 0 -0.9288 7.6254 -4.0115 C 0 0 0 0 0 0 -1.5320 8.8656 -4.6739 C 0 0 0 0 0 0 -1.7583 8.4192 -6.1134 C 0 0 0 0 0 0 -2.0890 6.9320 -5.9729 C 0 0 0 0 0 0 -4.0700 -3.7316 -9.4674 N 0 3 0 0 0 0 -5.0363 -4.1205 -10.1157 O 0 0 0 0 0 0 -3.2989 -2.8575 -9.8510 O 0 5 0 0 0 0 -3.0738 -6.3372 -4.8610 H 0 0 0 0 0 0 -3.7128 -7.5874 -6.9165 H 0 0 0 0 0 0 -4.1722 -6.3493 -9.0186 H 0 0 0 0 0 0 -2.9302 -3.8892 -4.8945 H 0 0 0 0 0 0 -3.8969 -1.6784 -7.7704 H 0 0 0 0 0 0 -2.1892 -1.8949 -5.2301 H 0 0 0 0 0 0 -3.2664 0.3853 -7.0194 H 0 0 0 0 0 0 -2.6944 2.4371 -6.3132 H 0 0 0 0 0 0 -0.1079 1.2308 -1.8569 H 0 0 0 0 0 0 0.4550 1.8475 -0.3319 H 0 0 0 0 0 0 2.3202 0.7274 -1.5528 H 0 0 0 0 0 0 2.1073 1.7965 -2.9264 H 0 0 0 0 0 0 2.6286 4.2169 -2.5863 H 0 0 0 0 0 0 3.1760 4.7065 -0.9938 H 0 0 0 0 0 0 0.7733 5.3262 -1.2845 H 0 0 0 0 0 0 0.9503 4.1580 -0.0083 H 0 0 0 0 0 0 -1.1968 7.5624 -2.9557 H 0 0 0 0 0 0 0.1599 7.6359 -4.0786 H 0 0 0 0 0 0 -0.8919 9.7446 -4.5914 H 0 0 0 0 0 0 -2.4895 9.1014 -4.2074 H 0 0 0 0 0 0 -0.8360 8.5378 -6.6838 H 0 0 0 0 0 0 -2.5424 8.9825 -6.6203 H 0 0 0 0 0 0 -1.7587 6.3628 -6.8430 H 0 0 0 0 0 0 -3.1632 6.7790 -5.8618 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 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 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02067503 > -165.416 > 5.99027e-05 > 1 > ZINC02067503-621 $$$$ ZINC02073909 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7609 -5.9634 6.6549 C 0 0 0 0 0 0 1.0815 -4.9902 5.5141 C 0 0 0 0 0 0 1.4774 -5.7063 4.2184 C 0 0 0 0 0 0 1.7520 -4.7208 3.2335 O 0 0 0 0 0 0 2.1095 -5.1309 1.9655 C 0 0 0 0 0 0 2.2566 -6.4917 1.5967 C 0 0 0 0 0 0 2.6325 -6.8446 0.2864 C 0 0 0 0 0 0 2.8711 -5.8508 -0.6875 C 0 0 0 0 0 0 2.7192 -4.4973 -0.3193 C 0 0 0 0 0 0 2.3413 -4.1304 0.9909 C 0 0 0 0 0 0 2.2130 -2.6572 1.3362 C 0 0 1 0 0 0 1.7383 -2.5262 2.3108 H 0 0 0 0 0 0 3.5303 -2.0307 1.4334 N 0 0 0 0 0 0 4.1608 -1.5493 0.3462 C 0 0 0 0 0 0 5.4004 -2.1107 -0.0192 C 0 0 0 0 0 0 6.1092 -1.6058 -1.1243 C 0 0 0 0 0 0 5.5819 -0.5306 -1.8619 C 0 0 0 0 0 0 4.3431 0.0308 -1.4972 C 0 0 0 0 0 0 3.6134 -0.4716 -0.3951 C 0 0 0 0 0 0 2.2933 0.0853 -0.0432 C 0 0 0 0 0 0 1.2194 -0.7366 0.3693 C 0 0 0 0 0 0 0.0056 -0.2223 0.6485 N 0 0 0 0 0 0 -0.0737 1.1013 0.5266 C 0 0 0 0 0 0 0.9073 1.9436 0.1627 N 0 0 0 0 0 0 2.1112 1.4276 -0.1334 N 0 0 0 0 0 0 -1.6647 1.8044 0.9157 S 0 0 0 0 0 0 -1.4279 3.5587 0.5071 C 0 0 0 0 0 0 1.3231 -2.1041 0.4078 O 0 0 0 0 0 0 3.2750 -6.2184 -2.0604 N 0 3 0 0 0 0 3.3767 -7.4105 -2.3335 O 0 0 0 0 0 0 3.4949 -5.3166 -2.8630 O 0 5 0 0 0 0 -0.0698 -6.6192 6.3923 H 0 0 0 0 0 0 1.6210 -6.5897 6.8932 H 0 0 0 0 0 0 0.4830 -5.4229 7.5602 H 0 0 0 0 0 0 1.8896 -4.3252 5.8208 H 0 0 0 0 0 0 0.2152 -4.3550 5.3251 H 0 0 0 0 0 0 0.6625 -6.3536 3.8900 H 0 0 0 0 0 0 2.3602 -6.3239 4.3920 H 0 0 0 0 0 0 2.0898 -7.2907 2.3024 H 0 0 0 0 0 0 2.7410 -7.8883 0.0293 H 0 0 0 0 0 0 2.8971 -3.7211 -1.0494 H 0 0 0 0 0 0 3.6024 -1.3983 2.2187 H 0 0 0 0 0 0 5.8121 -2.9331 0.5486 H 0 0 0 0 0 0 7.0575 -2.0420 -1.4033 H 0 0 0 0 0 0 6.1238 -0.1393 -2.7113 H 0 0 0 0 0 0 3.9426 0.8494 -2.0783 H 0 0 0 0 0 0 -0.6431 3.9944 1.1260 H 0 0 0 0 0 0 -1.1494 3.6730 -0.5409 H 0 0 0 0 0 0 -2.3502 4.1118 0.6810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02073909 > 11_S_28_13_10_12 > 37.3613 > 4.73572e-05 > 1 > 11_S_28_13_10_12 > 11_S_28_13_10_12 > ZINC02073909-622 $$$$ ZINC02075109 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.2575 9.1841 2.7164 C 0 0 0 0 0 0 -4.3447 7.7665 2.1912 C 0 0 0 0 0 0 -5.2137 7.4695 1.1200 C 0 0 0 0 0 0 -5.3154 6.1500 0.6372 C 0 0 0 0 0 0 -4.5440 5.1297 1.2274 C 0 0 0 0 0 0 -3.6739 5.4191 2.2982 C 0 0 0 0 0 0 -3.5739 6.7403 2.7792 C 0 0 0 0 0 0 -4.6628 3.4541 0.5953 S 0 0 0 0 0 0 -6.0070 3.2536 0.0329 O 0 0 0 0 0 0 -4.1068 2.5162 1.5832 O 0 0 0 0 0 0 -3.5903 3.5470 -0.7090 O 0 0 0 0 0 0 -2.2920 3.7838 -0.4284 C 0 0 0 0 0 0 -1.4028 2.7302 -0.0284 C 0 0 0 0 0 0 -1.5099 1.3365 0.1863 C 0 0 0 0 0 0 -0.3957 0.5753 0.5977 C 0 0 0 0 0 0 0.8526 1.1946 0.8040 C 0 0 0 0 0 0 0.9890 2.5804 0.5991 C 0 0 0 0 0 0 -0.1268 3.3299 0.1871 C 0 0 0 0 0 0 -0.2954 4.6745 -0.0881 N 0 0 0 0 0 0 0.4064 5.4107 -0.0086 H 0 0 0 0 0 0 -1.5887 4.9576 -0.4826 C 0 0 0 0 0 0 -2.0690 6.2622 -0.8505 C 0 0 0 0 0 0 -1.5681 7.5283 -0.8965 C 0 0 0 0 0 0 -0.1754 7.9181 -0.5082 C 0 0 0 0 0 0 0.6676 7.1404 -0.0611 O 0 0 0 0 0 0 0.2912 9.3676 -0.6923 C 0 0 0 0 0 0 -0.8235 10.4147 -0.5089 C 0 0 0 0 0 0 -1.9708 10.0620 -1.4751 C 0 0 0 0 0 0 -2.4812 8.6215 -1.3496 C 0 0 0 0 0 0 -3.6567 8.4292 -1.6645 O 0 0 0 0 0 0 -0.2695 11.8027 -0.8822 C 0 0 0 0 0 0 -1.3112 10.4702 0.9582 C 0 0 0 0 0 0 -5.0953 9.3882 3.3837 H 0 0 0 0 0 0 -3.3325 9.3457 3.2704 H 0 0 0 0 0 0 -4.2915 9.9012 1.8955 H 0 0 0 0 0 0 -5.8040 8.2505 0.6611 H 0 0 0 0 0 0 -5.9772 5.9143 -0.1846 H 0 0 0 0 0 0 -3.0878 4.6251 2.7401 H 0 0 0 0 0 0 -2.9093 6.9576 3.6035 H 0 0 0 0 0 0 -2.4670 0.8564 0.0453 H 0 0 0 0 0 0 -0.5030 -0.4882 0.7616 H 0 0 0 0 0 0 1.7021 0.6060 1.1218 H 0 0 0 0 0 0 1.9425 3.0616 0.7565 H 0 0 0 0 0 0 -3.0961 6.1740 -1.1758 H 0 0 0 0 0 0 0.7212 9.4472 -1.6912 H 0 0 0 0 0 0 1.1051 9.5618 0.0075 H 0 0 0 0 0 0 -1.6481 10.2005 -2.5074 H 0 0 0 0 0 0 -2.8108 10.7411 -1.3242 H 0 0 0 0 0 0 -1.0334 12.5762 -0.7888 H 0 0 0 0 0 0 0.5630 12.0878 -0.2371 H 0 0 0 0 0 0 0.0939 11.8287 -1.9106 H 0 0 0 0 0 0 -1.7099 9.5178 1.3081 H 0 0 0 0 0 0 -0.4993 10.7423 1.6343 H 0 0 0 0 0 0 -2.0992 11.2139 1.0849 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 31 1 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02075109 > 13.9106 > 4.80166e-05 > 1 > ZINC02075109-623 $$$$ ZINC02092644 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.0543 0.5675 -6.0141 C 0 0 0 0 0 0 0.2158 -0.5002 -5.3820 C 0 0 0 0 0 0 -0.3612 -1.5773 -6.0158 C 0 0 0 0 0 0 -1.0673 -2.3657 -5.1478 O 0 0 0 0 0 0 -0.9462 -1.7895 -3.9019 C 0 0 0 0 0 0 -0.1532 -0.6214 -3.9985 C 0 0 0 0 0 0 0.0746 0.0988 -2.8034 C 0 0 0 0 0 0 -0.4706 -0.3318 -1.5664 C 0 0 0 0 0 0 -0.2528 0.3883 -0.2966 C 0 0 0 0 0 0 -0.7913 -0.0922 0.8529 C 0 0 0 0 0 0 -1.6390 -1.3278 0.8532 C 0 0 0 0 0 0 -2.1895 -1.7575 1.8670 O 0 0 0 0 0 0 -1.8021 -1.9596 -0.3424 O 0 0 0 0 0 0 -1.2558 -1.5069 -1.5190 C 0 0 0 0 0 0 -1.4973 -2.2425 -2.6953 C 0 0 0 0 0 0 -0.5800 0.5420 2.2291 C 0 0 0 0 0 0 -1.6439 1.6058 2.5533 C 0 0 0 0 0 0 -1.4052 2.2337 3.9243 C 0 0 0 0 0 0 -0.4193 2.9477 4.0875 O 0 0 0 0 0 0 -2.3060 1.9344 4.8757 N 0 0 0 0 0 0 -2.3589 2.3637 6.2297 C 0 0 0 0 0 0 -3.1409 1.6007 7.1216 C 0 0 0 0 0 0 -3.2574 1.9732 8.4754 C 0 0 0 0 0 0 -2.5979 3.1263 8.9624 C 0 0 0 0 0 0 -1.8264 3.8965 8.0640 C 0 0 0 0 0 0 -1.7083 3.5240 6.7108 C 0 0 0 0 0 0 -2.6975 3.5537 10.3882 C 0 0 0 0 0 0 -2.1596 4.5659 10.8335 O 0 0 0 0 0 0 -3.5119 2.6810 11.3369 C 0 0 0 0 0 0 0.5881 1.6621 -0.3642 C 0 0 0 0 0 0 -0.3459 -2.0075 -7.4429 C 0 0 0 0 0 0 2.0611 0.2042 -6.2205 H 0 0 0 0 0 0 0.6226 0.9030 -6.9574 H 0 0 0 0 0 0 1.1438 1.4401 -5.3672 H 0 0 0 0 0 0 0.6808 0.9888 -2.8627 H 0 0 0 0 0 0 -2.0953 -3.1410 -2.6746 H 0 0 0 0 0 0 -0.5837 -0.2288 3.0018 H 0 0 0 0 0 0 0.4204 0.9674 2.3006 H 0 0 0 0 0 0 -1.6156 2.4026 1.8091 H 0 0 0 0 0 0 -2.6427 1.1704 2.5044 H 0 0 0 0 0 0 -3.0054 1.2625 4.6039 H 0 0 0 0 0 0 -3.6543 0.7146 6.7772 H 0 0 0 0 0 0 -3.8606 1.3576 9.1257 H 0 0 0 0 0 0 -1.3171 4.7855 8.4103 H 0 0 0 0 0 0 -1.1168 4.1498 6.0589 H 0 0 0 0 0 0 -3.1031 1.6716 11.3692 H 0 0 0 0 0 0 -3.4823 3.0958 12.3442 H 0 0 0 0 0 0 -4.5514 2.6370 11.0139 H 0 0 0 0 0 0 1.6001 1.4315 -0.6983 H 0 0 0 0 0 0 0.1442 2.3668 -1.0678 H 0 0 0 0 0 0 0.6709 2.1919 0.5823 H 0 0 0 0 0 0 -0.5496 -3.0747 -7.5327 H 0 0 0 0 0 0 -1.1025 -1.4697 -8.0138 H 0 0 0 0 0 0 0.6254 -1.8123 -7.8968 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 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 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 14 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 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 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 27 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 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02092644 > 10.9938 > 8.34862e-05 > 1 > ZINC02092644-624 $$$$ ZINC02095627 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 10.5766 -8.1042 5.1371 C 0 0 0 0 0 0 10.7536 -7.7712 3.6879 C 0 0 0 0 0 0 11.8333 -8.0894 2.8957 C 0 0 0 0 0 0 11.6789 -7.6388 1.6125 O 0 0 0 0 0 0 10.4587 -7.0006 1.5613 C 0 0 0 0 0 0 9.8444 -7.0565 2.8349 C 0 0 0 0 0 0 8.5764 -6.4444 2.9618 C 0 0 0 0 0 0 7.9523 -5.8032 1.8608 C 0 0 0 0 0 0 6.6284 -5.1570 1.9502 C 0 0 0 0 0 0 6.0843 -4.5770 0.8503 C 0 0 0 0 0 0 6.8214 -4.5482 -0.4540 C 0 0 0 0 0 0 6.3827 -3.9823 -1.4550 O 0 0 0 0 0 0 8.0351 -5.1658 -0.4859 O 0 0 0 0 0 0 8.6040 -5.7751 0.6062 C 0 0 0 0 0 0 9.8677 -6.3774 0.4535 C 0 0 0 0 0 0 4.6970 -3.9320 0.8207 C 0 0 0 0 0 0 4.7349 -2.4424 1.2068 C 0 0 0 0 0 0 3.3358 -1.8301 1.2183 C 0 0 0 0 0 0 2.5215 -2.2297 2.0464 O 0 0 0 0 0 0 3.1032 -0.8699 0.3067 N 0 0 0 0 0 0 1.9237 -0.1104 0.0658 C 0 0 0 0 0 0 0.6470 -0.4471 0.5782 C 0 0 0 0 0 0 -0.4720 0.3556 0.2846 C 0 0 0 0 0 0 -0.3371 1.4985 -0.5238 C 0 0 0 0 0 0 0.9312 1.8252 -1.0681 C 0 0 0 0 0 0 2.0493 1.0260 -0.7624 C 0 0 0 0 0 0 1.0983 2.9183 -1.8882 O 0 0 0 0 0 0 -0.1130 3.4462 -2.4177 C 0 0 0 0 0 0 -1.1558 3.5648 -1.2952 C 0 0 0 0 0 0 -1.4469 2.2709 -0.7792 O 0 0 0 0 0 0 5.9403 -5.1857 3.3141 C 0 0 0 0 0 0 13.0963 -8.8220 3.1959 C 0 0 0 0 0 0 11.1773 -7.4474 5.7664 H 0 0 0 0 0 0 9.5369 -7.9989 5.4469 H 0 0 0 0 0 0 10.8774 -9.1310 5.3466 H 0 0 0 0 0 0 8.0960 -6.4824 3.9268 H 0 0 0 0 0 0 10.3777 -6.3627 -0.4979 H 0 0 0 0 0 0 4.0135 -4.4794 1.4688 H 0 0 0 0 0 0 4.2514 -4.0425 -0.1695 H 0 0 0 0 0 0 5.3856 -1.8935 0.5249 H 0 0 0 0 0 0 5.1594 -2.3250 2.2045 H 0 0 0 0 0 0 3.8915 -0.6392 -0.2765 H 0 0 0 0 0 0 0.4947 -1.3180 1.1973 H 0 0 0 0 0 0 -1.4395 0.0959 0.6876 H 0 0 0 0 0 0 3.0073 1.2990 -1.1789 H 0 0 0 0 0 0 0.0890 4.4245 -2.8540 H 0 0 0 0 0 0 -0.4782 2.8032 -3.2198 H 0 0 0 0 0 0 -0.7924 4.2103 -0.4942 H 0 0 0 0 0 0 -2.0759 4.0083 -1.6759 H 0 0 0 0 0 0 5.7392 -6.2139 3.6161 H 0 0 0 0 0 0 6.5804 -4.7236 4.0660 H 0 0 0 0 0 0 4.9961 -4.6465 3.3479 H 0 0 0 0 0 0 13.8818 -8.5550 2.4886 H 0 0 0 0 0 0 13.4533 -8.5859 4.1981 H 0 0 0 0 0 0 12.9389 -9.8986 3.1357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 14 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 16 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02095627 > 13.3129 > 7.74897e-05 > 1 > ZINC02095627-625 $$$$ ZINC02096665 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 14.6306 -4.7490 2.6918 C 0 0 0 0 0 0 14.2848 -3.4024 2.0460 C 0 0 0 0 0 0 12.9250 -3.4264 1.3336 C 0 0 0 0 0 0 12.5798 -2.0766 0.6806 C 0 0 0 0 0 0 11.2300 -2.0942 0.0515 N 0 0 0 0 0 0 10.1120 -1.8406 0.8095 C 0 0 0 0 0 0 9.3930 -1.4229 2.6572 H 0 0 0 0 0 0 8.7968 -1.8014 0.2118 C 0 0 0 0 0 0 8.6998 -2.0414 -1.1148 C 0 0 0 0 0 0 9.8830 -2.3369 -1.8953 C 0 0 0 0 0 0 11.0992 -2.3594 -1.3228 C 0 0 0 0 0 0 12.2516 -2.6640 -2.0459 N 0 0 0 0 0 0 12.1783 -2.9302 -3.3138 C 0 0 0 0 0 0 13.3390 -3.2548 -4.1261 C 0 0 0 0 0 0 13.2293 -3.5247 -5.4413 C 0 0 0 0 0 0 11.9446 -3.5015 -6.0979 C 0 0 0 0 0 0 10.8525 -3.2063 -5.3749 C 0 0 0 0 0 0 10.9154 -2.9161 -3.9902 N 0 0 0 0 0 0 9.7500 -2.6286 -3.3276 C 0 0 0 0 0 0 8.6480 -2.6117 -3.8810 O 0 0 0 0 0 0 7.5907 -1.5136 1.0183 C 0 0 0 0 0 0 7.6257 -1.2892 2.2282 O 0 0 0 0 0 0 6.4246 -1.5074 0.3566 N 0 0 0 0 0 0 5.1316 -1.2386 0.9702 C 0 0 0 0 0 0 4.0456 -1.1247 -0.0817 C 0 0 0 0 0 0 2.8603 -1.8983 0.0331 C 0 0 0 0 0 0 1.8426 -1.8105 -0.9446 C 0 0 0 0 0 0 2.0441 -0.9360 -2.0235 C 0 0 0 0 0 0 3.1913 -0.1794 -2.1367 C 0 0 0 0 0 0 4.2163 -0.2462 -1.1807 C 0 0 0 0 0 0 3.1302 0.5758 -3.2618 O 0 0 0 0 0 0 1.8922 0.2771 -3.8573 C 0 0 0 0 0 0 1.2256 -0.6800 -3.0743 O 0 0 0 0 0 0 14.6790 -5.5470 1.9496 H 0 0 0 0 0 0 15.6022 -4.7049 3.1861 H 0 0 0 0 0 0 13.8942 -5.0353 3.4436 H 0 0 0 0 0 0 15.0705 -3.1385 1.3356 H 0 0 0 0 0 0 14.2941 -2.6276 2.8141 H 0 0 0 0 0 0 12.1485 -3.7200 2.0409 H 0 0 0 0 0 0 12.9418 -4.2017 0.5651 H 0 0 0 0 0 0 13.3500 -1.8164 -0.0458 H 0 0 0 0 0 0 12.6315 -1.2725 1.4137 H 0 0 0 0 0 0 7.7524 -2.0297 -1.6364 H 0 0 0 0 0 0 14.3279 -3.2883 -3.6926 H 0 0 0 0 0 0 14.1143 -3.7625 -6.0156 H 0 0 0 0 0 0 11.8629 -3.7184 -7.1554 H 0 0 0 0 0 0 9.8696 -3.1777 -5.8283 H 0 0 0 0 0 0 6.3987 -1.7039 -0.6320 H 0 0 0 0 0 0 5.1689 -0.3053 1.5358 H 0 0 0 0 0 0 4.8931 -2.0320 1.6811 H 0 0 0 0 0 0 2.7222 -2.5657 0.8718 H 0 0 0 0 0 0 0.9363 -2.3935 -0.8686 H 0 0 0 0 0 0 5.0985 0.3669 -1.2887 H 0 0 0 0 0 0 2.0516 -0.1181 -4.8614 H 0 0 0 0 0 0 1.2869 1.1826 -3.9200 H 0 0 0 0 0 0 10.2583 -1.6207 2.1387 N 0 3 0 0 0 0 11.1315 -1.6708 2.6426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 56 2 0 0 0 7 56 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 19 1 0 0 0 10 11 2 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 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02096665 > 81.8663 > 8.01178e-05 > 1 > ZINC02096665-626 $$$$ ZINC02096954 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 0.4299 -7.1782 -1.6208 C 0 0 0 0 0 0 0.4088 -6.4134 -0.2839 C 0 0 2 0 0 0 1.2145 -7.1070 0.7798 C 0 0 0 0 0 0 0.6847 -7.7404 1.8712 C 0 0 0 0 0 0 1.7859 -8.2940 2.6095 C 0 0 0 0 0 0 1.9122 -9.0385 3.8049 C 0 0 0 0 0 0 3.1766 -9.4455 4.2801 C 0 0 0 0 0 0 4.3452 -9.1153 3.5664 C 0 0 0 0 0 0 4.2513 -8.3755 2.3727 C 0 0 0 0 0 0 2.9873 -7.9743 1.9069 C 0 0 0 0 0 0 2.5922 -7.2576 0.7942 N 0 0 0 0 0 0 3.2022 -6.8627 0.0915 H 0 0 0 0 0 0 -0.7917 -7.7762 2.1494 C 0 0 0 0 0 0 -1.6211 -7.3238 0.9186 C 0 0 0 0 0 0 -0.9516 -6.2251 0.2034 N 0 0 0 0 0 0 -1.2600 -4.9210 0.3269 C 0 0 0 0 0 0 -2.3134 -4.4962 0.8016 O 0 0 0 0 0 0 -0.2262 -4.1731 -0.1055 N 0 0 0 0 0 0 0.7974 -4.9527 -0.4773 C 0 0 0 0 0 0 1.8866 -4.5974 -0.9378 O 0 0 0 0 0 0 -0.2140 -2.7445 -0.1469 C 0 0 0 0 0 0 -1.3035 -2.0293 -0.6982 C 0 0 0 0 0 0 -1.2866 -0.6219 -0.7430 C 0 0 0 0 0 0 -0.1796 0.1002 -0.2492 C 0 0 0 0 0 0 0.9030 -0.6103 0.3185 C 0 0 0 0 0 0 0.8874 -2.0178 0.3651 C 0 0 0 0 0 0 -0.1877 1.6019 -0.2953 C 0 0 0 0 0 0 -1.2392 2.2372 -0.2571 O 0 0 0 0 0 0 1.0072 2.1795 -0.4442 N 0 0 0 0 0 0 1.2481 3.6106 -0.5344 C 0 0 0 0 0 0 2.5844 3.9369 0.1374 C 0 0 0 0 0 0 3.5783 3.0780 -0.4040 O 0 0 0 0 0 0 4.8612 3.3125 0.1519 C 0 0 0 0 0 0 -0.1570 -6.6697 -2.3866 H 0 0 0 0 0 0 1.4486 -7.2757 -1.9976 H 0 0 0 0 0 0 0.0271 -8.1843 -1.5054 H 0 0 0 0 0 0 1.0224 -9.2955 4.3589 H 0 0 0 0 0 0 3.2497 -10.0137 5.1971 H 0 0 0 0 0 0 5.3115 -9.4299 3.9357 H 0 0 0 0 0 0 5.1441 -8.1203 1.8226 H 0 0 0 0 0 0 -1.1022 -8.7739 2.4619 H 0 0 0 0 0 0 -1.0112 -7.1154 2.9891 H 0 0 0 0 0 0 -2.6386 -7.0598 1.2132 H 0 0 0 0 0 0 -1.7145 -8.1572 0.2217 H 0 0 0 0 0 0 -2.1662 -2.5514 -1.0872 H 0 0 0 0 0 0 -2.1309 -0.0900 -1.1596 H 0 0 0 0 0 0 1.7515 -0.0844 0.7314 H 0 0 0 0 0 0 1.7303 -2.5346 0.8017 H 0 0 0 0 0 0 1.8231 1.5904 -0.5173 H 0 0 0 0 0 0 1.2740 3.8937 -1.5872 H 0 0 0 0 0 0 0.4450 4.1840 -0.0671 H 0 0 0 0 0 0 2.8440 4.9831 -0.0330 H 0 0 0 0 0 0 2.5079 3.7877 1.2160 H 0 0 0 0 0 0 4.8621 3.1440 1.2297 H 0 0 0 0 0 0 5.5847 2.6303 -0.2947 H 0 0 0 0 0 0 5.1965 4.3320 -0.0434 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 15 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02096954 > 2_R_15_19_3_1 > 33.8299 > 9.40541e-05 > 1 > 2_R_15_19_3_1 > 2_R_15_19_3_1 > ZINC02096954-627 $$$$ ZINC02100750 3D Structure written by MMmdl. 64 67 0 0 1 0 999 V2000 -1.1542 6.6851 0.7062 C 0 0 0 0 0 0 -0.8875 5.4508 -0.1565 C 0 0 0 0 0 0 0.5026 5.4030 -0.4373 O 0 0 0 0 0 0 1.0129 4.2891 -1.0716 C 0 0 0 0 0 0 0.1924 3.3118 -1.6905 C 0 0 0 0 0 0 0.7606 2.2016 -2.3417 C 0 0 0 0 0 0 2.1567 2.0540 -2.3891 C 0 0 0 0 0 0 2.9802 3.0157 -1.7786 C 0 0 0 0 0 0 2.4230 4.1318 -1.1156 C 0 0 0 0 0 0 3.3616 5.1507 -0.4465 C 0 0 2 0 0 0 2.7219 5.7319 0.2183 H 0 0 0 0 0 0 3.9261 6.2524 -1.3987 C 0 0 2 0 0 0 3.9983 7.1400 -0.7669 H 0 0 0 0 0 0 2.9869 6.6467 -2.5628 C 0 0 0 0 0 0 3.5091 7.8782 -3.3212 C 0 0 0 0 0 0 4.9440 7.6541 -3.8209 C 0 0 0 0 0 0 5.8812 7.2527 -2.6671 C 0 0 0 0 0 0 5.3677 6.0129 -1.9008 C 0 0 1 0 0 0 6.2576 5.6906 -0.6998 C 0 0 0 0 0 0 5.7619 4.4538 0.0625 C 0 0 0 0 0 0 4.3440 4.5250 0.4766 N 0 0 0 0 0 0 3.8907 3.8899 1.5928 C 0 0 0 0 0 0 2.7947 4.1175 2.1046 O 0 0 0 0 0 0 4.7657 2.8465 2.2297 C 0 0 0 0 0 0 5.1079 2.9543 3.5935 C 0 0 0 0 0 0 5.9132 1.9718 4.1997 C 0 0 0 0 0 0 6.3686 0.8699 3.4510 C 0 0 0 0 0 0 6.0148 0.7388 2.0869 C 0 0 0 0 0 0 5.1989 1.7228 1.4912 C 0 0 0 0 0 0 6.3975 -0.3681 1.2827 N 0 0 0 0 0 0 7.4506 -1.1897 1.4289 C 0 0 0 0 0 0 8.3056 -1.0846 2.3039 O 0 0 0 0 0 0 7.5725 -2.3033 0.3980 C 0 0 0 0 0 0 5.4283 4.9168 -2.7957 O 0 0 0 0 0 0 -0.5939 6.6323 1.6401 H 0 0 0 0 0 0 -0.8550 7.5956 0.1869 H 0 0 0 0 0 0 -2.2124 6.7691 0.9529 H 0 0 0 0 0 0 -1.4601 5.5188 -1.0825 H 0 0 0 0 0 0 -1.2020 4.5537 0.3794 H 0 0 0 0 0 0 -0.8829 3.3948 -1.6868 H 0 0 0 0 0 0 0.1230 1.4676 -2.8121 H 0 0 0 0 0 0 2.5965 1.2097 -2.8993 H 0 0 0 0 0 0 4.0518 2.9031 -1.8351 H 0 0 0 0 0 0 2.8819 5.8099 -3.2550 H 0 0 0 0 0 0 1.9878 6.8568 -2.1804 H 0 0 0 0 0 0 2.8518 8.1000 -4.1629 H 0 0 0 0 0 0 3.4775 8.7516 -2.6685 H 0 0 0 0 0 0 4.9432 6.8760 -4.5854 H 0 0 0 0 0 0 5.3140 8.5585 -4.3047 H 0 0 0 0 0 0 6.8877 7.0814 -3.0506 H 0 0 0 0 0 0 5.9655 8.0946 -1.9781 H 0 0 0 0 0 0 7.2888 5.5332 -1.0187 H 0 0 0 0 0 0 6.2803 6.5435 -0.0195 H 0 0 0 0 0 0 5.8999 3.5679 -0.5570 H 0 0 0 0 0 0 6.4163 4.3289 0.9264 H 0 0 0 0 0 0 4.7498 3.7931 4.1745 H 0 0 0 0 0 0 6.1768 2.0571 5.2440 H 0 0 0 0 0 0 6.9729 0.1247 3.9475 H 0 0 0 0 0 0 4.8967 1.6256 0.4581 H 0 0 0 0 0 0 5.8277 -0.5331 0.4691 H 0 0 0 0 0 0 6.6823 -2.9321 0.4048 H 0 0 0 0 0 0 7.7065 -1.8882 -0.6007 H 0 0 0 0 0 0 8.4339 -2.9335 0.6219 H 0 0 0 0 0 0 6.2357 4.9668 -3.2831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 54 1 0 0 0 20 55 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 34 64 1 0 0 0 M END > ZINC02100750 > 10_S_21_9_12_11 > 12_S_18_10_14_13 > 18_R_34_12_19_17 > 29.9548 > 7.98665e-05 > 1 > 10_S_21_9_12_11 > 12_S_18_10_14_13 > 18_R_34_12_19_17 > 10_S_21_9_12_11 > 12_S_18_10_14_13 > 18_R_34_12_19_17 > ZINC02100750-628 $$$$ ZINC02102568 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.5223 10.5924 3.8289 C 0 0 0 0 0 0 1.2356 10.0032 4.4441 C 0 0 0 0 0 0 -0.0681 10.5200 3.8002 C 0 0 0 0 0 0 1.2760 8.5045 4.5724 N 0 0 0 0 0 0 1.3141 7.7102 3.4455 C 0 0 0 0 0 0 1.3594 6.2683 3.5363 C 0 0 0 0 0 0 1.3559 5.7149 4.7674 C 0 0 0 0 0 0 1.3125 6.5502 5.9468 C 0 0 0 0 0 0 1.2752 7.8918 5.8462 C 0 0 0 0 0 0 1.2331 8.7046 6.9796 N 0 0 0 0 0 0 1.2291 8.1865 8.1689 C 0 0 0 0 0 0 1.1864 8.9833 9.3838 C 0 0 0 0 0 0 1.1834 8.4130 10.6042 C 0 0 0 0 0 0 1.2228 6.9781 10.7515 C 0 0 0 0 0 0 1.2627 6.2145 9.6479 C 0 0 0 0 0 0 1.2676 6.7666 8.3437 N 0 0 0 0 0 0 1.3092 5.9150 7.2711 C 0 0 0 0 0 0 1.3418 4.6878 7.3892 O 0 0 0 0 0 0 1.4015 5.4141 2.3279 C 0 0 0 0 0 0 1.3617 5.8610 1.1814 O 0 0 0 0 0 0 1.4920 4.0931 2.5398 N 0 0 0 0 0 0 1.5411 3.0916 1.4843 C 0 0 0 0 0 0 1.5119 1.6922 2.0673 C 0 0 0 0 0 0 0.4814 1.3123 2.9525 C 0 0 0 0 0 0 0.4632 0.0163 3.5018 C 0 0 0 0 0 0 1.4640 -0.9202 3.1779 C 0 0 0 0 0 0 2.4945 -0.5366 2.2844 C 0 0 0 0 0 0 2.5157 0.7602 1.7339 C 0 0 0 0 0 0 1.3652 -2.1626 3.7635 O 0 0 0 0 0 0 2.3365 -3.1429 3.4274 C 0 0 0 0 0 0 2.4285 10.7993 2.7629 H 0 0 0 0 0 0 2.7762 11.5383 4.3105 H 0 0 0 0 0 0 3.3782 9.9297 3.9663 H 0 0 0 0 0 0 1.2129 10.4380 5.4404 H 0 0 0 0 0 0 -0.8882 9.8100 3.9180 H 0 0 0 0 0 0 -0.3857 11.4493 4.2763 H 0 0 0 0 0 0 0.0379 10.7336 2.7367 H 0 0 0 0 0 0 1.3275 7.6613 1.4158 H 0 0 0 0 0 0 1.3817 4.6444 4.9189 H 0 0 0 0 0 0 1.1557 10.0622 9.3393 H 0 0 0 0 0 0 1.1510 9.0362 11.4875 H 0 0 0 0 0 0 1.2202 6.5252 11.7348 H 0 0 0 0 0 0 1.2931 5.1341 9.7131 H 0 0 0 0 0 0 1.5436 3.7289 3.4786 H 0 0 0 0 0 0 2.4409 3.2359 0.8832 H 0 0 0 0 0 0 0.6878 3.2099 0.8134 H 0 0 0 0 0 0 -0.3066 2.0051 3.2092 H 0 0 0 0 0 0 -0.3297 -0.2713 4.1774 H 0 0 0 0 0 0 3.2811 -1.2210 2.0049 H 0 0 0 0 0 0 3.3111 1.0303 1.0541 H 0 0 0 0 0 0 2.3277 -3.3636 2.3592 H 0 0 0 0 0 0 3.3383 -2.8299 3.7245 H 0 0 0 0 0 0 2.1109 -4.0688 3.9564 H 0 0 0 0 0 0 1.3092 8.2950 2.2246 N 0 3 0 0 0 0 1.2783 9.2926 2.0761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 54 2 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 38 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02102568 > 81.3044 > 7.88487e-05 > 1 > ZINC02102568-629 $$$$ ZINC02105325 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -1.3380 3.9995 -0.3701 C 0 0 0 0 0 0 -0.6911 2.6226 -0.3377 C 0 0 0 0 0 0 0.6465 2.4626 -0.4006 C 0 0 0 0 0 0 1.2470 1.1521 -0.3703 C 0 0 0 0 0 0 0.4511 0.0760 -0.2811 C 0 0 0 0 0 0 -0.9589 0.1796 -0.2141 N 0 0 0 0 0 0 -1.5849 1.4695 -0.2360 C 0 0 0 0 0 0 -2.8790 1.5674 -0.1689 N 0 0 0 0 0 0 -3.6740 0.4280 -0.0761 C 0 0 0 0 0 0 -3.1494 -0.8082 -0.0665 C 0 0 0 0 0 0 -1.6932 -0.9763 -0.1352 C 0 0 0 0 0 0 -1.1830 -2.0990 -0.1225 O 0 0 0 0 0 0 -4.0043 -1.9754 -0.0059 C 0 0 0 0 0 0 -5.3490 -1.8383 0.0230 C 0 0 0 0 0 0 -5.8923 -0.4988 0.0049 C 0 0 0 0 0 0 -7.7990 -1.1711 0.0485 H 0 0 0 0 0 0 -5.0676 0.5992 -0.0244 N 0 0 0 0 0 0 -5.6348 1.9735 0.0091 C 0 0 0 0 0 0 -5.8904 2.5192 -1.4055 C 0 0 0 0 0 0 -6.3557 3.9595 -1.3642 C 0 0 0 0 0 0 -7.7037 4.2862 -1.6060 C 0 0 0 0 0 0 -8.1228 5.6280 -1.5500 C 0 0 0 0 0 0 -7.2003 6.6618 -1.2523 C 0 0 0 0 0 0 -5.8447 6.3372 -1.0155 C 0 0 0 0 0 0 -5.4313 4.9834 -1.0748 C 0 0 0 0 0 0 -4.9909 7.3822 -0.7302 O 0 0 0 0 0 0 -3.6047 7.1145 -0.5862 C 0 0 0 0 0 0 -7.5454 7.9948 -1.1770 O 0 0 0 0 0 0 -8.8842 8.3697 -1.4643 C 0 0 0 0 0 0 -6.2298 -3.0254 0.0678 C 0 0 0 0 0 0 -7.4584 -2.9503 0.0791 O 0 0 0 0 0 0 -5.6187 -4.2203 0.0970 N 0 0 0 0 0 0 -6.3329 -5.4916 0.1424 C 0 0 0 0 0 0 -0.5865 4.7893 -0.4021 H 0 0 0 0 0 0 -1.9693 4.1048 -1.2530 H 0 0 0 0 0 0 -1.9511 4.1609 0.5174 H 0 0 0 0 0 0 1.2902 3.3283 -0.4761 H 0 0 0 0 0 0 2.3225 1.0392 -0.4188 H 0 0 0 0 0 0 0.8633 -0.9251 -0.2550 H 0 0 0 0 0 0 -3.5226 -2.9433 0.0047 H 0 0 0 0 0 0 -6.5483 2.0040 0.6009 H 0 0 0 0 0 0 -4.9595 2.6430 0.5427 H 0 0 0 0 0 0 -4.9785 2.4719 -2.0035 H 0 0 0 0 0 0 -6.6288 1.9104 -1.9288 H 0 0 0 0 0 0 -8.4293 3.5212 -1.8414 H 0 0 0 0 0 0 -9.1628 5.8437 -1.7414 H 0 0 0 0 0 0 -4.4020 4.7144 -0.8971 H 0 0 0 0 0 0 -3.0752 8.0520 -0.4164 H 0 0 0 0 0 0 -3.4109 6.4679 0.2703 H 0 0 0 0 0 0 -3.1891 6.6606 -1.4868 H 0 0 0 0 0 0 -9.1685 8.0896 -2.4794 H 0 0 0 0 0 0 -9.5838 7.9258 -0.7550 H 0 0 0 0 0 0 -8.9780 9.4527 -1.3839 H 0 0 0 0 0 0 -4.6113 -4.2712 0.0890 H 0 0 0 0 0 0 -6.9567 -5.5576 1.0356 H 0 0 0 0 0 0 -6.9759 -5.6100 -0.7315 H 0 0 0 0 0 0 -5.6288 -6.3241 0.1595 H 0 0 0 0 0 0 -7.2344 -0.3112 0.0212 N 0 3 0 0 0 0 -7.7055 0.5812 0.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 17 1 0 0 0 15 58 2 0 0 0 16 58 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02105325 > 77.7027 > 8.54171e-05 > 1 > ZINC02105325-630 $$$$ ZINC02107378 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -3.8924 -1.6933 5.3945 C 0 0 0 0 0 0 -2.5377 -1.6112 4.6859 C 0 0 0 0 0 0 -1.8959 -0.4006 5.0454 O 0 0 0 0 0 0 -0.6884 -0.1155 4.5146 C 0 0 0 0 0 0 -0.0914 -0.8448 3.7234 O 0 0 0 0 0 0 -0.1674 1.1726 4.9815 C 0 0 0 0 0 0 0.9688 1.8779 4.6758 C 0 0 0 0 0 0 0.9640 3.1059 5.4356 C 0 0 0 0 0 0 1.8134 4.2296 5.5830 C 0 0 0 0 0 0 1.4974 5.3026 6.4407 C 0 0 0 0 0 0 0.2932 5.2611 7.1857 C 0 0 0 0 0 0 -0.5732 4.1590 7.0685 C 0 0 0 0 0 0 -0.2369 3.1026 6.2064 C 0 0 0 0 0 0 -0.8860 1.9217 5.9027 N 0 0 0 0 0 0 -1.7694 1.5963 6.2651 H 0 0 0 0 0 0 2.4052 6.3364 6.4933 O 0 0 0 0 0 0 2.1066 7.4513 7.3202 C 0 0 0 0 0 0 1.9374 1.4380 3.7482 N 0 0 0 0 0 0 2.6970 2.3058 3.2823 N 0 0 0 0 0 0 3.5096 1.9966 2.2098 N 0 0 2 0 0 0 4.0235 3.1603 1.4901 C 0 0 0 0 0 0 3.2778 3.3705 0.1500 C 0 0 1 0 0 0 3.8148 4.1438 -0.4008 H 0 0 0 0 0 0 3.2700 2.0835 -0.6812 C 0 0 0 0 0 0 2.5354 1.0147 0.1381 C 0 0 1 0 0 0 2.5091 0.0948 -0.4477 H 0 0 0 0 0 0 3.3077 0.7481 1.4486 C 0 0 0 0 0 0 1.0953 1.4280 0.4396 C 0 0 0 0 0 0 0.1237 0.5071 0.5799 C 0 0 0 0 0 0 -1.2010 0.9275 0.9602 C 0 0 0 0 0 0 -1.4582 2.2283 1.1847 C 0 0 0 0 0 0 -0.4289 3.2549 1.0177 C 0 0 0 0 0 0 -0.6868 4.4488 1.1812 O 0 0 0 0 0 0 0.8125 2.8150 0.6374 N 0 0 0 0 0 0 1.8279 3.8584 0.3484 C 0 0 0 0 0 0 -4.4092 -2.6172 5.1348 H 0 0 0 0 0 0 -3.7707 -1.6724 6.4777 H 0 0 0 0 0 0 -4.5353 -0.8599 5.1105 H 0 0 0 0 0 0 -2.6759 -1.6504 3.6042 H 0 0 0 0 0 0 -1.9121 -2.4596 4.9678 H 0 0 0 0 0 0 2.7336 4.2721 5.0225 H 0 0 0 0 0 0 0.0141 6.0620 7.8533 H 0 0 0 0 0 0 -1.4891 4.1309 7.6377 H 0 0 0 0 0 0 2.0296 7.1602 8.3686 H 0 0 0 0 0 0 2.9098 8.1835 7.2399 H 0 0 0 0 0 0 1.1822 7.9408 7.0106 H 0 0 0 0 0 0 5.0850 2.9967 1.3022 H 0 0 0 0 0 0 3.9540 4.0504 2.1179 H 0 0 0 0 0 0 4.2887 1.7636 -0.9041 H 0 0 0 0 0 0 2.7725 2.2441 -1.6387 H 0 0 0 0 0 0 2.8117 -0.0201 2.0423 H 0 0 0 0 0 0 4.2920 0.3426 1.2131 H 0 0 0 0 0 0 0.3439 -0.5453 0.4670 H 0 0 0 0 0 0 -1.9811 0.1919 1.0885 H 0 0 0 0 0 0 -2.4477 2.5373 1.4844 H 0 0 0 0 0 0 1.8221 4.6174 1.1335 H 0 0 0 0 0 0 1.5064 4.3686 -0.5609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 39 1 0 0 0 2 40 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 34 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 56 1 0 0 0 35 57 1 0 0 0 M END > ZINC02107378 > 22_S_21_35_24_23 > 25_S_28_27_24_26 > 29.2721 > 8.49247e-05 > 1 > 20_R_19_27_21 > 22_S_21_35_24_23 > 25_S_28_27_24_26 > 20_R_19_27_21 > 22_S_21_35_24_23 > 25_S_28_27_24_26 > ZINC02107378-631 $$$$ ZINC02109268 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.4085 3.6960 -4.1961 C 0 0 0 0 0 0 4.2267 2.2937 -4.3186 O 0 0 0 0 0 0 3.3337 1.6684 -3.4730 C 0 0 0 0 0 0 2.5776 2.3479 -2.4889 C 0 0 0 0 0 0 1.6840 1.6426 -1.6605 C 0 0 0 0 0 0 1.5283 0.2460 -1.7803 C 0 0 0 0 0 0 2.2765 -0.4241 -2.7769 C 0 0 0 0 0 0 3.1759 0.2730 -3.6226 C 0 0 0 0 0 0 3.9281 -0.3358 -4.6068 O 0 0 0 0 0 0 3.7694 -1.7286 -4.8264 C 0 0 0 0 0 0 0.6117 -0.4808 -0.8534 C 0 0 0 0 0 0 0.7120 -1.8157 -0.6216 C 0 0 0 0 0 0 -0.2847 -2.4310 0.2250 C 0 0 0 0 0 0 -1.2655 -1.7118 0.7266 N 0 0 0 0 0 0 -1.4021 -0.3723 0.5102 C 0 0 0 0 0 0 -2.3404 0.2526 0.9996 O 0 0 0 0 0 0 -0.4298 0.2657 -0.2887 N 0 0 0 0 0 0 -0.5275 1.7188 -0.5094 C 0 0 0 0 0 0 0.8483 2.3794 -0.6422 C 0 0 0 0 0 0 -0.2045 -3.7518 0.4916 N 0 0 0 0 0 0 -0.9817 -4.5567 1.2418 C 0 0 0 0 0 0 -1.4502 -5.7693 0.6974 C 0 0 0 0 0 0 -2.2429 -6.6392 1.4725 C 0 0 0 0 0 0 -2.5759 -6.3118 2.8092 C 0 0 0 0 0 0 -2.0980 -5.0965 3.3495 C 0 0 0 0 0 0 -1.3062 -4.2271 2.5742 C 0 0 0 0 0 0 -3.4158 -7.2077 3.6576 C 0 0 0 0 0 0 -3.7018 -6.9637 4.8309 O 0 0 0 0 0 0 -3.8264 -8.3135 3.0100 O 0 0 0 0 0 0 -4.6391 -9.2522 3.6923 C 0 0 0 0 0 0 4.7833 3.9649 -3.2076 H 0 0 0 0 0 0 5.1448 4.0272 -4.9283 H 0 0 0 0 0 0 3.4821 4.2369 -4.3932 H 0 0 0 0 0 0 2.6639 3.4150 -2.3572 H 0 0 0 0 0 0 2.1464 -1.4847 -2.9026 H 0 0 0 0 0 0 4.4184 -2.0378 -5.6457 H 0 0 0 0 0 0 4.0539 -2.3060 -3.9459 H 0 0 0 0 0 0 2.7446 -1.9740 -5.1081 H 0 0 0 0 0 0 1.5298 -2.3878 -1.0295 H 0 0 0 0 0 0 -1.1064 1.8768 -1.4201 H 0 0 0 0 0 0 -1.0727 2.2201 0.2922 H 0 0 0 0 0 0 0.7336 3.4265 -0.9251 H 0 0 0 0 0 0 1.3687 2.3613 0.3163 H 0 0 0 0 0 0 0.4835 -4.2456 -0.0524 H 0 0 0 0 0 0 -1.2156 -6.0396 -0.3215 H 0 0 0 0 0 0 -2.5934 -7.5580 1.0255 H 0 0 0 0 0 0 -2.3424 -4.8196 4.3656 H 0 0 0 0 0 0 -0.9585 -3.2988 3.0049 H 0 0 0 0 0 0 -4.8837 -10.0829 3.0306 H 0 0 0 0 0 0 -4.1217 -9.6519 4.5654 H 0 0 0 0 0 0 -5.5717 -8.7917 4.0212 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 19 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 17 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 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02109268 > 4.23126 > 6.62353e-05 > 1 > ZINC02109268-632 $$$$ ZINC02127727 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 6.0675 -1.3914 -0.5766 C 0 0 0 0 0 0 4.9328 -2.3939 -0.4478 C 0 0 0 0 0 0 5.2386 -3.7700 -0.3726 C 0 0 0 0 0 0 4.2189 -4.7402 -0.2543 C 0 0 0 0 0 0 2.8776 -4.3042 -0.2069 C 0 0 0 0 0 0 2.5662 -2.9343 -0.2806 C 0 0 0 0 0 0 3.5839 -1.9656 -0.4084 C 0 0 0 0 0 0 3.2559 -0.5281 -0.4624 C 0 0 0 0 0 0 2.3488 0.1253 -1.2221 C 0 0 0 0 0 0 1.5219 -0.4243 -2.2952 C 0 0 0 0 0 0 1.5044 -1.5788 -2.7090 O 0 0 0 0 0 0 0.7363 0.5035 -2.8406 N 0 0 0 0 0 0 0.7981 1.7956 -2.3892 C 0 0 0 0 0 0 0.0364 2.6932 -2.9195 N 0 0 0 0 0 0 0.1633 3.9827 -2.4085 C 0 0 0 0 0 0 -0.6927 4.4244 -1.3787 C 0 0 0 0 0 0 -0.5727 5.7292 -0.8624 C 0 0 0 0 0 0 0.4033 6.6178 -1.3780 C 0 0 0 0 0 0 1.2435 6.1735 -2.4176 C 0 0 0 0 0 0 1.1245 4.8700 -2.9356 C 0 0 0 0 0 0 0.5920 7.9075 -0.9326 O 0 0 0 0 0 0 -0.2552 8.3903 0.0995 C 0 0 0 0 0 0 2.0360 1.8552 -1.0770 S 0 0 0 0 0 0 4.5215 -6.0581 -0.1825 N 0 0 0 0 0 0 5.5902 -6.6929 -0.9569 C 0 0 0 0 0 0 6.4341 -7.6340 -0.0776 C 0 0 0 0 0 0 5.5901 -8.6013 0.5387 O 0 0 0 0 0 0 4.6201 -7.9839 1.3789 C 0 0 0 0 0 0 3.7226 -7.0373 0.5568 C 0 0 0 0 0 0 6.1324 -0.7733 0.3189 H 0 0 0 0 0 0 7.0277 -1.8896 -0.7116 H 0 0 0 0 0 0 5.9073 -0.7415 -1.4374 H 0 0 0 0 0 0 6.2728 -4.0768 -0.3860 H 0 0 0 0 0 0 2.0686 -5.0145 -0.1343 H 0 0 0 0 0 0 1.5304 -2.6320 -0.2454 H 0 0 0 0 0 0 3.7774 0.0654 0.2735 H 0 0 0 0 0 0 0.1175 0.2512 -3.5926 H 0 0 0 0 0 0 -1.4469 3.7620 -0.9791 H 0 0 0 0 0 0 -1.2448 6.0245 -0.0720 H 0 0 0 0 0 0 1.9854 6.8449 -2.8243 H 0 0 0 0 0 0 1.7750 4.5559 -3.7390 H 0 0 0 0 0 0 -1.3017 8.3847 -0.2085 H 0 0 0 0 0 0 -0.1433 7.8055 1.0134 H 0 0 0 0 0 0 0.0136 9.4205 0.3329 H 0 0 0 0 0 0 5.1319 -7.2680 -1.7626 H 0 0 0 0 0 0 6.2337 -5.9612 -1.4440 H 0 0 0 0 0 0 6.9804 -7.0705 0.6807 H 0 0 0 0 0 0 7.1767 -8.1499 -0.6865 H 0 0 0 0 0 0 5.1170 -7.4393 2.1836 H 0 0 0 0 0 0 4.0145 -8.7587 1.8494 H 0 0 0 0 0 0 3.0267 -6.5411 1.2339 H 0 0 0 0 0 0 3.1236 -7.6126 -0.1504 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 24 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02127727 > 16.0383 > 0.000125052 > 1 > ZINC02127727-633 $$$$ ZINC02172716 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.0106 7.9230 0.2477 C 0 0 0 0 0 0 3.8273 7.1600 -0.3581 C 0 0 0 0 0 0 3.9441 5.6414 -0.1562 C 0 0 0 0 0 0 2.7589 4.8693 -0.7655 C 0 0 0 0 0 0 2.8361 3.3587 -0.5191 C 0 0 0 0 0 0 3.9313 2.8102 -0.4217 O 0 0 0 0 0 0 1.6604 2.7199 -0.4319 N 0 0 0 0 0 0 1.4332 1.3471 -0.2032 C 0 0 0 0 0 0 0.1737 0.9120 -0.1711 N 0 0 0 0 0 0 0.0738 -0.4675 0.0663 C 0 0 0 0 0 0 1.3109 -1.0534 0.2125 C 0 0 0 0 0 0 2.6253 0.0813 0.0603 S 0 0 0 0 0 0 -1.2487 -1.1091 0.1266 C 0 0 0 0 0 0 -1.3631 -2.5179 0.0625 C 0 0 0 0 0 0 -2.6271 -3.1392 0.1237 C 0 0 0 0 0 0 -3.7871 -2.3517 0.2477 C 0 0 0 0 0 0 -3.6906 -0.9499 0.3238 C 0 0 0 0 0 0 -2.4248 -0.3328 0.2611 C 0 0 0 0 0 0 -5.3963 -3.1405 0.3155 S 0 0 0 0 0 0 -5.2177 -4.5306 0.7594 O 0 0 0 0 0 0 -6.3331 -2.2367 0.9986 O 0 0 0 0 0 0 -5.8693 -3.1984 -1.3438 N 0 0 0 0 0 0 -6.3032 -1.9891 -2.0474 C 0 0 0 0 0 0 -5.7166 -2.1199 -3.4551 C 0 0 0 0 0 0 -5.5994 -3.6283 -3.6592 C 0 0 0 0 0 0 -5.2509 -4.1528 -2.2653 C 0 0 0 0 0 0 4.9042 8.9966 0.0900 H 0 0 0 0 0 0 5.0835 7.7515 1.3222 H 0 0 0 0 0 0 5.9533 7.6135 -0.2048 H 0 0 0 0 0 0 3.7638 7.3851 -1.4236 H 0 0 0 0 0 0 2.9009 7.5219 0.0899 H 0 0 0 0 0 0 4.0144 5.4182 0.9097 H 0 0 0 0 0 0 4.8761 5.2883 -0.6016 H 0 0 0 0 0 0 2.7236 5.0356 -1.8425 H 0 0 0 0 0 0 1.8260 5.2556 -0.3536 H 0 0 0 0 0 0 0.8283 3.2744 -0.5380 H 0 0 0 0 0 0 1.5367 -2.0891 0.4095 H 0 0 0 0 0 0 -0.4828 -3.1345 -0.0388 H 0 0 0 0 0 0 -2.7168 -4.2150 0.0776 H 0 0 0 0 0 0 -4.5877 -0.3581 0.4340 H 0 0 0 0 0 0 -2.3608 0.7440 0.3233 H 0 0 0 0 0 0 -7.3937 -1.9692 -2.0673 H 0 0 0 0 0 0 -5.9613 -1.0864 -1.5402 H 0 0 0 0 0 0 -4.7257 -1.6646 -3.4854 H 0 0 0 0 0 0 -6.3317 -1.6356 -4.2143 H 0 0 0 0 0 0 -4.8582 -3.9002 -4.4114 H 0 0 0 0 0 0 -6.5619 -4.0344 -3.9742 H 0 0 0 0 0 0 -4.1712 -4.1579 -2.1143 H 0 0 0 0 0 0 -5.6244 -5.1617 -2.0833 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC02172716 > -10.1829 > 0.00010635 > 1 > ZINC02172716-634 $$$$ ZINC02184847 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.3375 -1.4379 1.5632 C 0 0 0 0 0 0 -3.8446 -0.0680 1.2267 C 0 0 0 0 0 0 -4.4778 1.1499 1.0599 C 0 0 0 0 0 0 -3.3942 2.0190 0.7496 C 0 0 0 0 0 0 -3.3820 3.4027 0.4601 C 0 0 0 0 0 0 -2.1580 4.0700 0.2020 C 0 0 0 0 0 0 -0.9331 3.3398 0.2047 C 0 0 0 0 0 0 0.3140 3.9623 -0.0532 C 0 0 0 0 0 0 1.5071 3.2122 -0.0412 C 0 0 0 0 0 0 1.4745 1.8316 0.2299 C 0 0 0 0 0 0 0.2460 1.1977 0.4921 C 0 0 0 0 0 0 -0.9476 1.9465 0.4805 C 0 0 0 0 0 0 -2.1786 1.3286 0.7473 C 0 0 0 0 0 0 -2.4703 0.0107 1.0466 O 0 0 0 0 0 0 -2.1545 5.3928 -0.0540 N 0 0 0 0 0 0 -3.2163 6.6188 0.5194 S 0 0 0 0 0 0 -2.4220 7.8538 0.4572 O 0 0 0 0 0 0 -4.4712 6.4640 -0.2293 O 0 0 0 0 0 0 -3.5243 6.2703 2.2403 C 0 0 0 0 0 0 -2.6567 6.4862 3.2782 C 0 0 0 0 0 0 -3.1926 6.0896 4.5408 C 0 0 0 0 0 0 -4.4626 5.5799 4.4431 C 0 0 0 0 0 0 -5.0291 5.5801 2.7913 S 0 0 0 0 0 0 -5.9181 1.4942 1.1781 C 0 0 0 0 0 0 -6.3461 2.6415 1.0549 O 0 0 0 0 0 0 -6.6907 0.4204 1.4458 O 0 0 0 0 0 0 -8.0995 0.5524 1.5788 C 0 0 0 0 0 0 -8.7406 -0.7247 1.0229 C 0 0 0 0 0 0 -8.4568 0.7791 3.0551 C 0 0 0 0 0 0 -5.0416 -1.7909 0.8098 H 0 0 0 0 0 0 -3.5152 -2.1519 1.6145 H 0 0 0 0 0 0 -4.8445 -1.4401 2.5281 H 0 0 0 0 0 0 -4.3138 3.9469 0.4314 H 0 0 0 0 0 0 0.3816 5.0186 -0.2618 H 0 0 0 0 0 0 2.4515 3.6982 -0.2405 H 0 0 0 0 0 0 2.3906 1.2586 0.2382 H 0 0 0 0 0 0 0.2175 0.1381 0.7030 H 0 0 0 0 0 0 -1.2978 5.7725 -0.4148 H 0 0 0 0 0 0 -1.6701 6.9107 3.1635 H 0 0 0 0 0 0 -2.6354 6.1922 5.4614 H 0 0 0 0 0 0 -5.1026 5.2078 5.2306 H 0 0 0 0 0 0 -8.4612 1.3957 0.9876 H 0 0 0 0 0 0 -8.4079 -1.6073 1.5699 H 0 0 0 0 0 0 -9.8278 -0.6787 1.0892 H 0 0 0 0 0 0 -8.4802 -0.8653 -0.0266 H 0 0 0 0 0 0 -8.0064 1.6990 3.4294 H 0 0 0 0 0 0 -9.5353 0.8658 3.1878 H 0 0 0 0 0 0 -8.1063 -0.0428 3.6799 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 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 13 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 15 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 15 16 1 0 0 0 15 38 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 39 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 28 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 > ZINC02184847 > 3.36903 > 5.54651e-05 > 1 > ZINC02184847-635 $$$$ ZINC02192596 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.5631 5.4804 -2.7611 C 0 0 0 0 0 0 3.4525 5.0058 -2.1773 C 0 0 0 0 0 0 3.2862 4.8229 -0.6808 C 0 0 0 0 0 0 2.2069 5.6375 -0.1413 N 0 0 0 0 0 0 0.9287 5.3009 0.1552 C 0 0 0 0 0 0 0.2385 6.3225 0.6754 N 0 0 0 0 0 0 1.0959 7.3943 0.7022 N 0 0 0 0 0 0 2.2477 6.9392 0.2104 C 0 0 0 0 0 0 3.7047 7.9107 0.0400 S 0 0 0 0 0 0 2.9703 9.5466 0.3369 C 0 0 0 0 0 0 4.0101 10.6125 0.0829 C 0 0 0 0 0 0 4.7100 11.0163 1.1363 N 0 0 0 0 0 0 5.6129 11.9068 0.8011 C 0 0 0 0 0 0 5.8924 12.3992 -0.3838 N 0 0 0 0 0 0 5.1093 11.9036 -1.3365 C 0 0 0 0 0 0 4.1495 11.0034 -1.1769 N 0 0 0 0 0 0 5.3254 12.3661 -2.6418 N 0 0 0 0 0 0 4.7277 11.7236 -3.8229 C 0 0 0 0 0 0 4.2385 12.7429 -4.8662 C 0 0 0 0 0 0 5.3597 13.7057 -5.2665 C 0 0 0 0 0 0 5.9165 14.3793 -4.0094 C 0 0 0 0 0 0 6.3785 13.3377 -2.9751 C 0 0 0 0 0 0 6.3687 12.3753 1.8274 N 0 0 0 0 0 0 0.3321 3.9740 -0.0094 C 0 0 0 0 0 0 0.5384 3.0260 -0.9815 C 0 0 0 0 0 0 -0.2350 1.8430 -0.7870 C 0 0 0 0 0 0 -1.0245 1.9026 0.3311 C 0 0 0 0 0 0 -0.8360 3.4204 1.1675 S 0 0 0 0 0 0 4.6254 5.5911 -3.8341 H 0 0 0 0 0 0 5.4263 5.7699 -2.1784 H 0 0 0 0 0 0 2.6108 4.7340 -2.7980 H 0 0 0 0 0 0 4.2112 5.0836 -0.1645 H 0 0 0 0 0 0 3.1043 3.7736 -0.4520 H 0 0 0 0 0 0 2.1202 9.7020 -0.3287 H 0 0 0 0 0 0 2.6020 9.6118 1.3615 H 0 0 0 0 0 0 5.4778 11.0681 -4.2659 H 0 0 0 0 0 0 3.8882 11.0800 -3.5607 H 0 0 0 0 0 0 3.3978 13.3051 -4.4570 H 0 0 0 0 0 0 3.8609 12.2211 -5.7461 H 0 0 0 0 0 0 4.9863 14.4546 -5.9655 H 0 0 0 0 0 0 6.1532 13.1604 -5.7787 H 0 0 0 0 0 0 5.1512 15.0165 -3.5639 H 0 0 0 0 0 0 6.7474 15.0348 -4.2722 H 0 0 0 0 0 0 6.7283 13.8752 -2.0937 H 0 0 0 0 0 0 7.2403 12.7883 -3.3547 H 0 0 0 0 0 0 7.2151 12.8574 1.5778 H 0 0 0 0 0 0 6.3453 11.8423 2.6799 H 0 0 0 0 0 0 1.2043 3.1368 -1.8231 H 0 0 0 0 0 0 -0.1875 1.0036 -1.4665 H 0 0 0 0 0 0 -1.7080 1.1583 0.7153 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 8 1 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 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 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 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 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC02192596 > -202.516 > 0.000134179 > 1 > ZINC02192596-636 $$$$ ZINC02194226 3D Structure written by MMmdl. 50 55 0 0 1 0 999 V2000 1.7476 4.7121 -1.5746 C 0 0 0 0 0 0 1.7524 3.5030 -0.6619 C 0 0 0 0 0 0 2.9713 2.8992 -0.2954 C 0 0 0 0 0 0 2.9717 1.7764 0.5527 C 0 0 0 0 0 0 1.7582 1.2554 1.0411 C 0 0 0 0 0 0 0.5281 1.8610 0.6880 C 0 0 0 0 0 0 0.5377 2.9818 -0.1705 C 0 0 0 0 0 0 -0.7414 1.3937 1.1247 N 0 0 0 0 0 0 -1.0610 0.5234 2.0989 C 0 0 0 0 0 0 -0.2485 -0.0450 2.8231 O 0 0 0 0 0 0 -2.5509 0.2454 2.3033 C 0 0 0 0 0 0 -3.6721 1.3063 1.3238 S 0 0 0 0 0 0 -5.2209 0.6683 1.8813 C 0 0 0 0 0 0 -5.3695 -0.3655 2.7339 N 0 0 0 0 0 0 -6.7533 -0.5836 2.9399 N 0 0 0 0 0 0 -7.3362 0.3244 2.2045 C 0 0 0 0 0 0 -6.4411 1.1038 1.5461 N 0 0 0 0 0 0 -6.9574 2.1180 0.7209 C 0 0 0 0 0 0 -8.3273 2.4450 0.4778 C 0 0 0 0 0 0 -8.5591 3.5292 -0.4132 C 0 0 0 0 0 0 -7.3451 4.0370 -0.8552 C 0 0 0 0 0 0 -5.9374 3.1858 -0.1876 S 0 0 0 0 0 0 -7.2072 5.1831 -1.8025 C 0 0 0 0 0 0 -8.5307 5.4782 -2.5344 C 0 0 0 0 0 0 -9.7417 5.4332 -1.5780 C 0 0 0 0 0 0 -9.8854 4.0713 -0.8648 C 0 0 0 0 0 0 -9.1443 1.5152 1.2559 C 0 0 0 0 0 0 -8.7080 0.5112 2.0748 N 0 0 0 0 0 0 -9.7202 -0.1636 2.6461 N 0 0 0 0 0 0 -10.7549 0.5022 2.1149 C 0 0 0 0 0 0 -10.4442 1.5397 1.2560 N 0 0 0 0 0 0 1.7613 5.6286 -0.9843 H 0 0 0 0 0 0 2.6207 4.7117 -2.2280 H 0 0 0 0 0 0 0.8577 4.7211 -2.2046 H 0 0 0 0 0 0 3.9093 3.2911 -0.6623 H 0 0 0 0 0 0 3.9052 1.3095 0.8308 H 0 0 0 0 0 0 1.8001 0.3870 1.6808 H 0 0 0 0 0 0 -0.3916 3.4539 -0.4540 H 0 0 0 0 0 0 -1.5456 1.7995 0.6694 H 0 0 0 0 0 0 -2.7367 -0.8007 2.0571 H 0 0 0 0 0 0 -2.7769 0.3680 3.3633 H 0 0 0 0 0 0 -6.8982 6.0664 -1.2424 H 0 0 0 0 0 0 -6.4155 4.9843 -2.5258 H 0 0 0 0 0 0 -8.4728 6.4421 -3.0413 H 0 0 0 0 0 0 -8.6800 4.7305 -3.3147 H 0 0 0 0 0 0 -9.6095 6.2112 -0.8248 H 0 0 0 0 0 0 -10.6633 5.6768 -2.1076 H 0 0 0 0 0 0 -10.5707 4.1660 -0.0213 H 0 0 0 0 0 0 -10.3483 3.3569 -1.5466 H 0 0 0 0 0 0 -11.7745 0.2334 2.3522 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 28 1 0 0 0 16 17 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 19 27 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC02194226 > 49.6166 > 0.000125719 > 1 > ZINC02194226-637 $$$$ ZINC02194462 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3559 4.6220 13.6730 C 0 0 0 0 0 0 -1.1516 3.9684 12.3222 C 0 0 0 0 0 0 -2.2493 3.4199 11.6282 C 0 0 0 0 0 0 -2.0570 2.8099 10.3743 C 0 0 0 0 0 0 -0.7675 2.7374 9.8106 C 0 0 0 0 0 0 0.3334 3.2934 10.4990 C 0 0 0 0 0 0 0.1382 3.9031 11.7560 C 0 0 0 0 0 0 1.7200 3.2277 9.8908 C 0 0 0 0 0 0 -0.5966 2.1537 8.5776 O 0 0 0 0 0 0 -0.3880 0.7950 8.4532 C 0 0 0 0 0 0 -0.3092 0.2056 7.2429 C 0 0 0 0 0 0 -0.0700 -1.2406 7.1731 C 0 0 0 0 0 0 0.0038 -1.8301 6.0892 O 0 0 0 0 0 0 0.0624 -1.8885 8.3758 N 0 0 0 0 0 0 0.2968 -3.2867 8.3719 C 0 0 0 0 0 0 0.4378 -3.9966 9.5031 C 0 0 0 0 0 0 0.3470 -3.3121 10.7703 C 0 0 0 0 0 0 0.1254 -1.9843 10.8238 C 0 0 0 0 0 0 -0.0313 -1.1851 9.6204 C 0 0 0 0 0 0 -0.2426 0.0905 9.6468 N 0 0 0 0 0 0 -0.4701 0.9407 5.9945 C 0 0 0 0 0 0 -1.5487 1.6842 5.6587 C 0 0 0 0 0 0 -2.6935 1.7856 6.5077 C 0 0 0 0 0 0 -3.6538 1.8727 7.1502 N 0 0 0 0 0 0 -1.5681 2.4067 4.3871 C 0 0 0 0 0 0 -0.6384 2.4140 3.5802 O 0 0 0 0 0 0 -2.6996 3.0943 4.1498 N 0 0 0 0 0 0 -2.9534 3.9071 2.9641 C 0 0 0 0 0 0 -4.4676 3.9975 2.6953 C 0 0 0 0 0 0 -4.9048 5.4204 3.0758 C 0 0 0 0 0 0 -3.7146 6.0476 3.8025 C 0 0 0 0 0 0 -2.4965 5.3528 3.1983 C 0 0 0 0 0 0 -1.2134 3.8912 14.4693 H 0 0 0 0 0 0 -0.6465 5.4365 13.8218 H 0 0 0 0 0 0 -2.3620 5.0333 13.7595 H 0 0 0 0 0 0 -3.2424 3.4635 12.0510 H 0 0 0 0 0 0 -2.8989 2.3918 9.8418 H 0 0 0 0 0 0 0.9797 4.3227 12.2880 H 0 0 0 0 0 0 1.7009 3.5964 8.8650 H 0 0 0 0 0 0 2.4337 3.8283 10.4546 H 0 0 0 0 0 0 2.0724 2.1962 9.8782 H 0 0 0 0 0 0 0.3570 -3.7582 7.3997 H 0 0 0 0 0 0 0.6156 -5.0629 9.4643 H 0 0 0 0 0 0 0.4574 -3.8722 11.6878 H 0 0 0 0 0 0 0.0653 -1.5213 11.7977 H 0 0 0 0 0 0 0.3550 0.8854 5.2974 H 0 0 0 0 0 0 -3.4379 3.0790 4.8387 H 0 0 0 0 0 0 -2.4401 3.4748 2.1017 H 0 0 0 0 0 0 -5.0304 3.2484 3.2546 H 0 0 0 0 0 0 -4.6776 3.8172 1.6398 H 0 0 0 0 0 0 -5.1210 5.9894 2.1703 H 0 0 0 0 0 0 -5.8081 5.4281 3.6872 H 0 0 0 0 0 0 -3.6779 7.1320 3.6917 H 0 0 0 0 0 0 -3.7722 5.8257 4.8692 H 0 0 0 0 0 0 -2.2551 5.8146 2.2396 H 0 0 0 0 0 0 -1.6068 5.4324 3.8250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02194462 > 46.3543 > 8.48996e-05 > 1 > ZINC02194462-638 $$$$ ZINC02195118 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2585 11.1413 4.5846 C 0 0 0 0 0 0 1.6099 11.9364 3.4646 C 0 0 0 0 0 0 1.5223 13.3401 3.5780 C 0 0 0 0 0 0 0.9314 14.1033 2.5533 C 0 0 0 0 0 0 0.4202 13.4693 1.4062 C 0 0 0 0 0 0 0.5003 12.0700 1.2830 C 0 0 0 0 0 0 1.0939 11.2983 2.3073 C 0 0 0 0 0 0 1.1576 9.8866 2.1490 N 0 0 0 0 0 0 0.2037 9.0990 2.7044 C 0 0 0 0 0 0 -0.7031 9.4971 3.4389 O 0 0 0 0 0 0 0.3262 7.6181 2.3771 C 0 0 2 0 0 0 0.5848 7.0944 3.2976 H 0 0 0 0 0 0 1.7088 7.5351 1.2438 S 0 0 0 0 0 0 2.1163 9.2595 1.3164 C 0 0 0 0 0 0 3.1908 9.8398 0.6981 C 0 0 0 0 0 0 3.5538 11.2168 0.8493 C 0 0 0 0 0 0 3.9626 12.2962 0.9547 N 0 0 0 0 0 0 4.0862 9.0882 -0.1914 C 0 0 0 0 0 0 3.7533 8.1461 -0.9090 O 0 0 0 0 0 0 5.3567 9.5282 -0.2021 N 0 0 0 0 0 0 6.4049 8.9372 -1.0241 C 0 0 0 0 0 0 -0.9734 7.0429 1.7788 C 0 0 0 0 0 0 -0.9394 5.5307 1.6393 C 0 0 0 0 0 0 -1.3189 4.7126 2.7223 C 0 0 0 0 0 0 -1.2830 3.3110 2.5950 C 0 0 0 0 0 0 -0.8699 2.7041 1.3925 C 0 0 0 0 0 0 -0.4907 3.5313 0.3061 C 0 0 0 0 0 0 -0.5276 4.9337 0.4305 C 0 0 0 0 0 0 -0.8638 1.3268 1.3593 O 0 0 0 0 0 0 -0.4447 0.6887 0.1621 C 0 0 0 0 0 0 3.0176 10.4648 4.1918 H 0 0 0 0 0 0 2.7425 11.7985 5.3075 H 0 0 0 0 0 0 1.5076 10.5550 5.1151 H 0 0 0 0 0 0 1.9115 13.8431 4.4514 H 0 0 0 0 0 0 0.8728 15.1780 2.6473 H 0 0 0 0 0 0 -0.0320 14.0576 0.6210 H 0 0 0 0 0 0 0.1017 11.5918 0.3997 H 0 0 0 0 0 0 5.6153 10.3209 0.3692 H 0 0 0 0 0 0 7.3511 9.4545 -0.8650 H 0 0 0 0 0 0 6.5441 7.8838 -0.7755 H 0 0 0 0 0 0 6.1510 9.0066 -2.0831 H 0 0 0 0 0 0 -1.1735 7.4936 0.8057 H 0 0 0 0 0 0 -1.8252 7.3054 2.4088 H 0 0 0 0 0 0 -1.6397 5.1529 3.6554 H 0 0 0 0 0 0 -1.5753 2.6897 3.4288 H 0 0 0 0 0 0 -0.1648 3.1156 -0.6346 H 0 0 0 0 0 0 -0.2281 5.5484 -0.4065 H 0 0 0 0 0 0 -0.4927 -0.3920 0.2948 H 0 0 0 0 0 0 0.5861 0.9448 -0.0863 H 0 0 0 0 0 0 -1.0941 0.9470 -0.6755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 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 13 1 0 0 0 11 22 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 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 39 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 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 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02195118 > 11_R_13_9_22_12 > 54.3661 > 6.44975e-05 > 1 > 11_R_13_9_22_12 > 11_R_13_9_22_12 > ZINC02195118-639 $$$$ ZINC02197625 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -4.3496 3.5803 -7.5812 C 0 0 0 0 0 0 -3.9294 4.9741 -7.1675 C 0 0 0 0 0 0 -4.0080 6.0064 -8.0342 N 0 0 0 0 0 0 -3.5929 7.2426 -7.5821 C 0 0 0 0 0 0 -3.1147 7.6110 -6.3330 C 0 0 0 0 0 0 -2.7888 8.9915 -6.1811 C 0 0 0 0 0 0 -2.9675 9.6299 -7.3978 C 0 0 0 0 0 0 -3.6196 8.5982 -8.6855 S 0 0 0 0 0 0 -2.5751 11.0421 -7.6562 C 0 0 0 0 0 0 -1.4289 11.4448 -6.7169 C 0 0 0 0 0 0 -1.8045 11.1619 -5.2494 C 0 0 0 0 0 0 -2.2542 9.7013 -4.9559 C 0 0 1 0 0 0 -1.3774 9.1498 -4.6124 H 0 0 0 0 0 0 -3.2847 9.7191 -3.8126 C 0 0 0 0 0 0 -3.0504 6.4209 -5.4876 C 0 0 0 0 0 0 -3.4370 5.2332 -5.9129 N 0 0 0 0 0 0 -3.2454 4.3328 -4.9105 N 0 0 0 0 0 0 -2.7321 5.1464 -3.9638 C 0 0 0 0 0 0 -2.5868 6.4822 -4.2827 N 0 0 0 0 0 0 -2.2924 4.6114 -2.6250 C 0 0 0 0 0 0 -1.0924 4.4198 -2.4184 O 0 0 0 0 0 0 -3.2480 4.4076 -1.6813 N 0 0 0 0 0 0 -4.6648 4.7681 -1.8497 C 0 0 0 0 0 0 -4.9132 6.2401 -1.4882 C 0 0 0 0 0 0 -6.2924 6.5068 -1.6065 O 0 0 0 0 0 0 -2.9161 3.7595 -0.4024 C 0 0 0 0 0 0 -2.4101 2.3289 -0.5367 C 0 0 0 0 0 0 -3.1202 1.3930 -1.3205 C 0 0 0 0 0 0 -2.6543 0.0694 -1.4399 C 0 0 0 0 0 0 -1.4782 -0.3263 -0.7746 C 0 0 0 0 0 0 -0.7687 0.6023 0.0108 C 0 0 0 0 0 0 -1.2342 1.9261 0.1312 C 0 0 0 0 0 0 -5.1414 3.2177 -6.9260 H 0 0 0 0 0 0 -4.7165 3.5710 -8.6075 H 0 0 0 0 0 0 -3.5029 2.8977 -7.5092 H 0 0 0 0 0 0 -3.4359 11.6938 -7.5029 H 0 0 0 0 0 0 -2.2682 11.1656 -8.6955 H 0 0 0 0 0 0 -1.1834 12.4986 -6.8516 H 0 0 0 0 0 0 -0.5312 10.8805 -6.9741 H 0 0 0 0 0 0 -2.6244 11.8404 -5.0095 H 0 0 0 0 0 0 -0.9901 11.4431 -4.5809 H 0 0 0 0 0 0 -3.5864 8.7191 -3.5133 H 0 0 0 0 0 0 -2.8794 10.2122 -2.9290 H 0 0 0 0 0 0 -4.1892 10.2517 -4.1078 H 0 0 0 0 0 0 -5.0117 4.5654 -2.8635 H 0 0 0 0 0 0 -5.2910 4.1299 -1.2248 H 0 0 0 0 0 0 -4.5923 6.4489 -0.4664 H 0 0 0 0 0 0 -4.3596 6.9086 -2.1480 H 0 0 0 0 0 0 -6.4490 7.4231 -1.4272 H 0 0 0 0 0 0 -3.7636 3.7546 0.2835 H 0 0 0 0 0 0 -2.1521 4.3628 0.0914 H 0 0 0 0 0 0 -4.0242 1.6852 -1.8350 H 0 0 0 0 0 0 -3.1985 -0.6423 -2.0436 H 0 0 0 0 0 0 -1.1190 -1.3409 -0.8684 H 0 0 0 0 0 0 0.1359 0.3006 0.5183 H 0 0 0 0 0 0 -0.6771 2.6317 0.7305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 12 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 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 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 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 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 26 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02197625 > 12_R_6_11_14_13 > 79.5858 > 8.71881e-05 > 1 > 12_R_6_11_14_13 > 12_R_6_11_14_13 > ZINC02197625-640 $$$$ ZINC02203663 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.6842 10.4851 -0.6187 C 0 0 0 0 0 0 -0.4173 9.8901 -0.2668 C 0 0 0 0 0 0 -0.3656 8.5684 -0.0345 C 0 0 0 0 0 0 -1.5101 7.7360 -0.1230 N 0 0 0 0 0 0 -2.7764 8.2997 -0.4714 C 0 0 0 0 0 0 -2.7974 9.7323 -0.7149 C 0 0 0 0 0 0 -3.8308 7.5546 -0.5586 N 0 0 0 0 0 0 -3.7661 6.1874 -0.3193 C 0 0 0 0 0 0 -2.5966 5.5879 0.0210 C 0 0 0 0 0 0 -1.3739 6.3973 0.1361 C 0 0 0 0 0 0 -0.2906 5.8909 0.4527 O 0 0 0 0 0 0 -2.4787 4.1720 0.3478 C 0 0 0 0 0 0 -3.1240 3.5573 1.3638 C 0 0 0 0 0 0 -3.9786 4.2710 2.2594 C 0 0 0 0 0 0 -4.6701 4.7902 3.0315 N 0 0 0 0 0 0 -2.9570 2.1196 1.5686 C 0 0 0 0 0 0 -2.3325 1.3802 0.8077 O 0 0 0 0 0 0 -3.5622 1.6355 2.6684 N 0 0 0 0 0 0 -3.5460 0.2377 3.0859 C 0 0 0 0 0 0 -4.6697 -0.5495 2.3810 C 0 0 0 0 0 0 -4.7259 -2.0068 2.8668 C 0 0 0 0 0 0 -4.8763 -2.0824 4.3943 C 0 0 0 0 0 0 -3.7540 -1.3037 5.0986 C 0 0 0 0 0 0 -3.6998 0.1551 4.6168 C 0 0 0 0 0 0 -4.9980 5.5551 -0.5016 N 0 0 0 0 0 0 -5.1099 4.3744 -1.3648 C 0 0 0 0 0 0 -6.4825 4.1407 -2.0217 C 0 0 0 0 0 0 -7.0701 5.3665 -2.7375 C 0 0 0 0 0 0 -7.8871 6.2582 -1.7917 C 0 0 0 0 0 0 -7.0425 6.9828 -0.7349 C 0 0 0 0 0 0 -6.2043 6.0537 0.1633 C 0 0 0 0 0 0 -1.7402 11.5476 -0.8073 H 0 0 0 0 0 0 0.4749 10.4969 -0.1911 H 0 0 0 0 0 0 0.5615 8.0781 0.2316 H 0 0 0 0 0 0 -3.7198 10.2263 -0.9814 H 0 0 0 0 0 0 -1.8288 3.5847 -0.2860 H 0 0 0 0 0 0 -4.0653 2.2732 3.2689 H 0 0 0 0 0 0 -2.5841 -0.2063 2.8177 H 0 0 0 0 0 0 -5.6327 -0.0707 2.5636 H 0 0 0 0 0 0 -4.5164 -0.5336 1.3007 H 0 0 0 0 0 0 -3.8165 -2.5268 2.5620 H 0 0 0 0 0 0 -5.5537 -2.5278 2.3842 H 0 0 0 0 0 0 -4.8668 -3.1240 4.7181 H 0 0 0 0 0 0 -5.8459 -1.6779 4.6888 H 0 0 0 0 0 0 -2.7957 -1.7881 4.9054 H 0 0 0 0 0 0 -3.9014 -1.3338 6.1788 H 0 0 0 0 0 0 -2.8700 0.6683 5.1051 H 0 0 0 0 0 0 -4.6100 0.6686 4.9306 H 0 0 0 0 0 0 -4.3611 4.4665 -2.1532 H 0 0 0 0 0 0 -4.8440 3.4838 -0.7970 H 0 0 0 0 0 0 -7.1928 3.7550 -1.2898 H 0 0 0 0 0 0 -6.3614 3.3384 -2.7504 H 0 0 0 0 0 0 -7.7326 5.0202 -3.5316 H 0 0 0 0 0 0 -6.2824 5.9402 -3.2283 H 0 0 0 0 0 0 -8.6592 5.6646 -1.3006 H 0 0 0 0 0 0 -8.4181 7.0058 -2.3820 H 0 0 0 0 0 0 -7.7173 7.5554 -0.0982 H 0 0 0 0 0 0 -6.4011 7.7200 -1.2174 H 0 0 0 0 0 0 -6.8068 5.2238 0.5334 H 0 0 0 0 0 0 -5.8956 6.6084 1.0510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 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 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 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 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC02203663 > 46.3959 > 5.33289e-05 > 1 > ZINC02203663-641 $$$$ ZINC02204175 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.7817 1.4682 0.9474 C 0 0 0 0 0 0 -1.2861 1.4448 0.7093 C 0 0 0 0 0 0 -0.7184 0.4790 -0.1456 C 0 0 0 0 0 0 0.6717 0.4621 -0.3710 C 0 0 0 0 0 0 1.5082 1.4135 0.2507 C 0 0 0 0 0 0 0.9345 2.3777 1.1099 C 0 0 0 0 0 0 -0.4551 2.3951 1.3351 C 0 0 0 0 0 0 2.8379 1.3556 0.0315 N 0 0 0 0 0 0 3.8318 2.3068 -0.1296 C 0 0 0 0 0 0 3.5939 3.5771 -0.0552 N 0 0 0 0 0 0 4.5881 4.5226 -0.2839 C 0 0 0 0 0 0 4.4483 5.7142 -0.0215 O 0 0 0 0 0 0 5.8999 4.0864 -0.9619 C 0 0 0 0 0 0 6.5375 2.8492 -0.3162 C 0 0 2 0 0 0 7.4026 2.5666 -0.9167 H 0 0 0 0 0 0 5.4021 1.4411 -0.3975 S 0 0 0 0 0 0 7.0870 3.1551 1.0873 C 0 0 0 0 0 0 8.1905 3.6869 1.1831 O 0 0 0 0 0 0 6.3048 2.8338 2.1340 N 0 0 0 0 0 0 6.5334 3.0078 3.5242 C 0 0 0 0 0 0 7.8162 3.1789 4.0953 C 0 0 0 0 0 0 7.9614 3.3256 5.4889 C 0 0 0 0 0 0 6.8309 3.2970 6.3397 C 0 0 0 0 0 0 5.5536 3.1149 5.7642 C 0 0 0 0 0 0 5.4069 2.9685 4.3712 C 0 0 0 0 0 0 6.9513 3.4518 7.8190 C 0 0 0 0 0 0 5.9863 3.4198 8.5847 O 0 0 0 0 0 0 8.2281 3.6337 8.2268 O 0 0 0 0 0 0 8.5402 3.7911 9.6046 C 0 0 0 0 0 0 9.8952 3.1184 9.8561 C 0 0 0 0 0 0 8.5670 5.2857 9.9566 C 0 0 0 0 0 0 -3.2674 2.1199 0.2207 H 0 0 0 0 0 0 -3.2084 0.4692 0.8531 H 0 0 0 0 0 0 -3.0106 1.8381 1.9473 H 0 0 0 0 0 0 -1.3470 -0.2509 -0.6347 H 0 0 0 0 0 0 1.0815 -0.2852 -1.0345 H 0 0 0 0 0 0 1.5539 3.1146 1.6008 H 0 0 0 0 0 0 -0.8771 3.1444 1.9891 H 0 0 0 0 0 0 3.1080 0.4121 -0.1989 H 0 0 0 0 0 0 5.6971 3.8984 -2.0163 H 0 0 0 0 0 0 6.6051 4.9193 -0.9353 H 0 0 0 0 0 0 5.3903 2.4896 1.8843 H 0 0 0 0 0 0 8.7068 3.1957 3.4850 H 0 0 0 0 0 0 8.9547 3.4592 5.8923 H 0 0 0 0 0 0 4.6751 3.0891 6.3940 H 0 0 0 0 0 0 4.4161 2.8347 3.9610 H 0 0 0 0 0 0 7.7957 3.2893 10.2251 H 0 0 0 0 0 0 9.8555 2.0580 9.6055 H 0 0 0 0 0 0 10.6822 3.5736 9.2541 H 0 0 0 0 0 0 10.1850 3.1993 10.9038 H 0 0 0 0 0 0 7.5927 5.7450 9.7868 H 0 0 0 0 0 0 8.8218 5.4367 11.0057 H 0 0 0 0 0 0 9.2986 5.8231 9.3526 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 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 40 1 0 0 0 13 41 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 42 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02204175 > 14_S_16_17_13_15 > -18.8119 > 9.1462e-05 > 1 > 14_S_16_17_13_15 > 14_S_16_17_13_15 > ZINC02204175-642 $$$$ ZINC02204998 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.9611 3.9637 -6.2983 C 0 0 0 0 0 0 -3.5374 3.4736 -4.9307 C 0 0 0 0 0 0 -2.3244 2.9061 -4.7455 N 0 0 0 0 0 0 -2.0140 2.4862 -3.4674 C 0 0 0 0 0 0 -2.7775 2.5579 -2.3140 C 0 0 0 0 0 0 -2.1734 2.0357 -1.1423 C 0 0 0 0 0 0 -0.9133 1.5623 -1.4436 C 0 0 0 0 0 0 -0.4576 1.7445 -3.1514 S 0 0 0 0 0 0 -0.0094 0.9282 -0.4398 C 0 0 0 0 0 0 -0.4469 1.3262 0.8651 O 0 0 0 0 0 0 -1.8317 1.1389 1.1931 C 0 0 0 0 0 0 -2.7273 1.9827 0.2464 C 0 0 0 0 0 0 -1.9568 1.6482 2.6370 C 0 0 0 0 0 0 -2.2031 -0.3568 1.1458 C 0 0 0 0 0 0 -4.0562 3.1801 -2.6234 C 0 0 0 0 0 0 -4.3641 3.5862 -3.8386 N 0 0 0 0 0 0 -5.6179 4.1196 -3.8036 N 0 0 0 0 0 0 -5.9076 3.9488 -2.4910 C 0 0 0 0 0 0 -4.9434 3.3546 -1.7027 N 0 0 0 0 0 0 -7.2360 4.3926 -1.9252 C 0 0 0 0 0 0 -7.5399 4.2393 -0.7427 O 0 0 0 0 0 0 -8.0477 4.9647 -2.8204 N 0 0 0 0 0 0 -9.3786 5.4777 -2.5301 C 0 0 0 0 0 0 -10.0260 6.0712 -3.7890 C 0 0 0 0 0 0 -11.4148 6.6122 -3.5117 C 0 0 0 0 0 0 -12.5423 5.7752 -3.6493 C 0 0 0 0 0 0 -13.8318 6.2770 -3.3865 C 0 0 0 0 0 0 -13.9988 7.6164 -2.9848 C 0 0 0 0 0 0 -12.8754 8.4540 -2.8451 C 0 0 0 0 0 0 -11.5854 7.9533 -3.1077 C 0 0 0 0 0 0 -4.1737 5.0321 -6.2641 H 0 0 0 0 0 0 -3.1769 3.7900 -7.0352 H 0 0 0 0 0 0 -4.8616 3.4418 -6.6212 H 0 0 0 0 0 0 -0.0172 -0.1570 -0.5415 H 0 0 0 0 0 0 1.0188 1.2591 -0.5866 H 0 0 0 0 0 0 -2.7937 3.0055 0.6191 H 0 0 0 0 0 0 -3.7511 1.6065 0.2467 H 0 0 0 0 0 0 -2.9835 1.5770 2.9972 H 0 0 0 0 0 0 -1.3252 1.0725 3.3142 H 0 0 0 0 0 0 -1.6492 2.6914 2.7157 H 0 0 0 0 0 0 -2.1763 -0.7519 0.1304 H 0 0 0 0 0 0 -1.5210 -0.9515 1.7538 H 0 0 0 0 0 0 -3.2122 -0.5222 1.5245 H 0 0 0 0 0 0 -7.6664 5.0232 -3.7546 H 0 0 0 0 0 0 -9.9972 4.6708 -2.1326 H 0 0 0 0 0 0 -9.3101 6.2363 -1.7480 H 0 0 0 0 0 0 -9.4074 6.8760 -4.1888 H 0 0 0 0 0 0 -10.0921 5.3151 -4.5727 H 0 0 0 0 0 0 -12.4243 4.7452 -3.9542 H 0 0 0 0 0 0 -14.6935 5.6339 -3.4918 H 0 0 0 0 0 0 -14.9881 8.0007 -2.7823 H 0 0 0 0 0 0 -13.0034 9.4811 -2.5350 H 0 0 0 0 0 0 -10.7294 8.6032 -2.9948 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 12 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 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 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 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 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02204998 > 54.6408 > 9.90007e-05 > 1 > ZINC02204998-643 $$$$ ZINC02205692 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.0984 -1.0393 -1.1773 C 0 0 0 0 0 0 0.0742 -0.1792 -0.7307 C 0 0 0 0 0 0 -0.0366 1.1576 -0.5880 C 0 0 0 0 0 0 1.0834 1.9607 -0.1644 C 0 0 0 0 0 0 2.2532 1.3557 0.0909 C 0 0 0 0 0 0 2.4289 -0.0445 -0.0408 N 0 0 0 0 0 0 1.3366 -0.8673 -0.4611 C 0 0 0 0 0 0 1.4948 -2.1477 -0.5850 N 0 0 0 0 0 0 2.7117 -2.7590 -0.3182 C 0 0 0 0 0 0 3.7845 -2.0359 0.0894 C 0 0 0 0 0 0 3.6574 -0.5797 0.2475 C 0 0 0 0 0 0 4.6107 0.1137 0.6227 O 0 0 0 0 0 0 5.0684 -2.6255 0.4494 C 0 0 0 0 0 0 5.2561 -3.5204 1.4449 C 0 0 0 0 0 0 4.1825 -3.9553 2.2826 C 0 0 0 0 0 0 3.3521 -4.3275 3.0007 N 0 0 0 0 0 0 6.5895 -4.0693 1.6858 C 0 0 0 0 0 0 7.5735 -3.8436 0.9810 O 0 0 0 0 0 0 6.6833 -4.8747 2.7531 N 0 0 0 0 0 0 7.9101 -5.5308 3.1753 C 0 0 0 0 0 0 7.6855 -6.3893 4.3791 C 0 0 0 0 0 0 8.5091 -7.1793 5.1321 C 0 0 0 0 0 0 7.6996 -7.7468 6.1555 C 0 0 0 0 0 0 6.4391 -7.2617 5.9529 C 0 0 0 0 0 0 6.4128 -6.4331 4.8742 O 0 0 0 0 0 0 2.6776 -4.1360 -0.5486 N 0 0 0 0 0 0 3.6944 -4.7787 -1.3874 C 0 0 0 0 0 0 3.2556 -6.0565 -2.1255 C 0 0 0 0 0 0 1.9320 -5.9323 -2.8958 C 0 0 0 0 0 0 0.7141 -6.2519 -2.0171 C 0 0 0 0 0 0 0.4457 -5.2107 -0.9219 C 0 0 0 0 0 0 1.6262 -4.9705 0.0383 C 0 0 0 0 0 0 -1.9916 -0.4400 -1.3535 H 0 0 0 0 0 0 -0.8548 -1.5641 -2.1021 H 0 0 0 0 0 0 -1.3351 -1.7843 -0.4165 H 0 0 0 0 0 0 -0.9800 1.6424 -0.7933 H 0 0 0 0 0 0 0.9826 3.0318 -0.0542 H 0 0 0 0 0 0 3.1198 1.9191 0.4108 H 0 0 0 0 0 0 5.9207 -2.3174 -0.1402 H 0 0 0 0 0 0 5.8779 -5.0659 3.3349 H 0 0 0 0 0 0 8.2982 -6.1392 2.3567 H 0 0 0 0 0 0 8.6668 -4.7762 3.3962 H 0 0 0 0 0 0 9.5661 -7.3300 4.9666 H 0 0 0 0 0 0 8.0007 -8.4243 6.9416 H 0 0 0 0 0 0 5.4915 -7.3958 6.4559 H 0 0 0 0 0 0 4.0248 -4.0488 -2.1282 H 0 0 0 0 0 0 4.5686 -5.0128 -0.7812 H 0 0 0 0 0 0 3.2106 -6.8975 -1.4330 H 0 0 0 0 0 0 4.0462 -6.3119 -2.8319 H 0 0 0 0 0 0 1.9453 -6.6405 -3.7250 H 0 0 0 0 0 0 1.8383 -4.9419 -3.3440 H 0 0 0 0 0 0 0.8340 -7.2372 -1.5651 H 0 0 0 0 0 0 -0.1704 -6.3220 -2.6513 H 0 0 0 0 0 0 -0.4080 -5.5503 -0.3350 H 0 0 0 0 0 0 0.1310 -4.2714 -1.3761 H 0 0 0 0 0 0 2.0407 -5.9162 0.3883 H 0 0 0 0 0 0 1.2548 -4.4666 0.9323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 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 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 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02205692 > 30.9697 > 9.94401e-05 > 1 > ZINC02205692-644 $$$$ ZINC02205961 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.3303 3.1372 1.0359 C 0 0 0 0 0 0 -4.7283 2.2681 -0.0782 C 0 0 0 0 0 0 -5.7695 1.9168 -1.1512 C 0 0 0 0 0 0 -3.4961 2.9208 -0.6897 C 0 0 0 0 0 0 -3.5952 4.1586 -1.3609 C 0 0 0 0 0 0 -2.4513 4.7569 -1.9231 C 0 0 0 0 0 0 -1.1958 4.1275 -1.8224 C 0 0 0 0 0 0 -1.0895 2.8880 -1.1514 C 0 0 0 0 0 0 -2.2382 2.2893 -0.5880 C 0 0 0 0 0 0 0.2380 2.2368 -1.0512 C 0 0 0 0 0 0 0.4024 1.1573 -0.4778 O 0 0 0 0 0 0 1.3620 2.9590 -1.6812 C 0 0 0 0 0 0 1.1273 4.1407 -2.2899 C 0 0 0 0 0 0 -0.1025 4.7433 -2.3860 O 0 0 0 0 0 0 2.6908 2.3637 -1.6081 C 0 0 0 0 0 0 3.7749 2.8033 -0.9150 C 0 0 0 0 0 0 3.7625 3.9788 -0.0286 C 0 0 0 0 0 0 2.7922 4.7049 0.1757 O 0 0 0 0 0 0 4.9040 4.2655 0.6020 N 0 0 0 0 0 0 6.0594 3.5974 0.5289 C 0 0 0 0 0 0 7.0173 3.9984 1.1865 O 0 0 0 0 0 0 6.1036 2.5040 -0.2783 N 0 0 0 0 0 0 5.0430 2.0556 -1.0112 C 0 0 0 0 0 0 5.1532 1.0609 -1.7374 O 0 0 0 0 0 0 7.3362 1.7869 -0.3585 C 0 0 0 0 0 0 7.5132 0.5907 0.3717 C 0 0 0 0 0 0 8.7277 -0.1175 0.2913 C 0 0 0 0 0 0 9.7857 0.3609 -0.5210 C 0 0 0 0 0 0 9.6005 1.5549 -1.2452 C 0 0 0 0 0 0 8.3883 2.2661 -1.1696 C 0 0 0 0 0 0 11.0042 -0.2667 -0.6577 O 0 0 0 0 0 0 11.2190 -1.4754 0.0559 C 0 0 0 0 0 0 -5.6825 4.0961 0.6554 H 0 0 0 0 0 0 -6.1764 2.6387 1.5093 H 0 0 0 0 0 0 -4.5919 3.3399 1.8124 H 0 0 0 0 0 0 -4.4134 1.3301 0.3820 H 0 0 0 0 0 0 -5.3397 1.2624 -1.9103 H 0 0 0 0 0 0 -6.6232 1.3974 -0.7151 H 0 0 0 0 0 0 -6.1467 2.8064 -1.6557 H 0 0 0 0 0 0 -4.5502 4.6558 -1.4470 H 0 0 0 0 0 0 -2.5353 5.7046 -2.4343 H 0 0 0 0 0 0 -2.1476 1.3414 -0.0757 H 0 0 0 0 0 0 1.8942 4.7345 -2.7638 H 0 0 0 0 0 0 2.8042 1.4672 -2.2019 H 0 0 0 0 0 0 4.8930 5.0692 1.2097 H 0 0 0 0 0 0 6.7176 0.2074 0.9935 H 0 0 0 0 0 0 8.8214 -1.0275 0.8630 H 0 0 0 0 0 0 10.4016 1.9279 -1.8662 H 0 0 0 0 0 0 8.2747 3.1796 -1.7344 H 0 0 0 0 0 0 11.1476 -1.3204 1.1332 H 0 0 0 0 0 0 10.5112 -2.2482 -0.2469 H 0 0 0 0 0 0 12.2217 -1.8456 -0.1577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 15 16 2 0 0 0 15 44 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 45 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC02205961 > -3.85277 > 7.30563e-05 > 1 > ZINC02205961-645 $$$$ ZINC02206249 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3667 -0.4254 -6.6257 C 0 0 0 0 0 0 -4.3814 -0.4722 -5.2089 O 0 0 0 0 0 0 -3.9661 0.7462 -4.6181 C 0 0 0 0 0 0 -4.0421 0.5914 -3.0960 C 0 0 0 0 0 0 -3.5645 1.8485 -2.3503 C 0 0 0 0 0 0 -3.6529 1.6791 -0.8999 N 0 0 0 0 0 0 -2.5385 1.0662 -0.1369 C 0 0 2 0 0 0 -2.3749 0.0497 -0.4976 H 0 0 0 0 0 0 -3.1056 1.0743 1.2417 C 0 0 0 0 0 0 -2.8386 0.7285 2.5334 C 0 0 0 0 0 0 -3.9701 1.1006 3.2410 N 0 0 0 0 0 0 -4.0893 0.9889 4.2406 H 0 0 0 0 0 0 -4.9340 1.6650 2.4641 N 0 0 0 0 0 0 -4.3818 1.6307 1.2594 C 0 0 0 0 0 0 -4.7203 2.0239 -0.1373 C 0 0 0 0 0 0 -5.7679 2.5534 -0.5079 O 0 0 0 0 0 0 -1.6904 0.1074 3.1787 C 0 0 0 0 0 0 -1.7945 -1.2261 3.6280 C 0 0 0 0 0 0 -0.7096 -1.8561 4.2683 C 0 0 0 0 0 0 0.4917 -1.1511 4.4686 C 0 0 0 0 0 0 0.6052 0.1805 4.0271 C 0 0 0 0 0 0 -0.4769 0.8095 3.3823 C 0 0 0 0 0 0 -0.3276 2.1030 2.9727 O 0 0 0 0 0 0 -1.2392 1.8608 -0.1718 C 0 0 0 0 0 0 -0.0088 1.1743 -0.2501 C 0 0 0 0 0 0 1.2046 1.8888 -0.2523 C 0 0 0 0 0 0 1.1961 3.2930 -0.1664 C 0 0 0 0 0 0 -0.0284 3.9862 -0.0932 C 0 0 0 0 0 0 -1.2426 3.2725 -0.0948 C 0 0 0 0 0 0 2.7280 4.1660 -0.1551 S 0 0 0 0 0 0 2.5478 5.4859 1.0752 C 0 0 0 0 0 0 -4.6920 -1.3852 -7.0273 H 0 0 0 0 0 0 -5.0431 0.3427 -7.0030 H 0 0 0 0 0 0 -3.3634 -0.2256 -7.0046 H 0 0 0 0 0 0 -4.6092 1.5648 -4.9461 H 0 0 0 0 0 0 -2.9453 0.9812 -4.9244 H 0 0 0 0 0 0 -3.4412 -0.2681 -2.7971 H 0 0 0 0 0 0 -5.0712 0.3624 -2.8141 H 0 0 0 0 0 0 -4.1600 2.7116 -2.6544 H 0 0 0 0 0 0 -2.5349 2.0776 -2.6272 H 0 0 0 0 0 0 -2.7151 -1.7713 3.4771 H 0 0 0 0 0 0 -0.7994 -2.8787 4.6068 H 0 0 0 0 0 0 1.3267 -1.6287 4.9610 H 0 0 0 0 0 0 1.5267 0.7234 4.1813 H 0 0 0 0 0 0 -0.9764 2.3653 2.3336 H 0 0 0 0 0 0 0.0140 0.0951 -0.2978 H 0 0 0 0 0 0 2.1448 1.3595 -0.3061 H 0 0 0 0 0 0 -0.0434 5.0641 -0.0389 H 0 0 0 0 0 0 -2.1729 3.8184 -0.0295 H 0 0 0 0 0 0 2.2178 5.0721 2.0286 H 0 0 0 0 0 0 3.5038 5.9863 1.2289 H 0 0 0 0 0 0 1.8229 6.2296 0.7459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 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 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 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 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02206249 > 7_S_6_9_24_8 > 52.8464 > 4.7051e-05 > 1 > 7_S_6_9_24_8 > 7_S_6_9_24_8 > ZINC02206249-646 $$$$ ZINC02206249 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3413 -0.4636 -6.6249 C 0 0 0 0 0 0 -4.3571 -0.4996 -5.2077 O 0 0 0 0 0 0 -3.9446 0.7238 -4.6257 C 0 0 0 0 0 0 -4.0108 0.5751 -3.1025 C 0 0 0 0 0 0 -3.5521 1.8435 -2.3647 C 0 0 0 0 0 0 -3.6235 1.6754 -0.9141 N 0 0 0 0 0 0 -2.4854 1.0992 -0.1428 C 0 0 2 0 0 0 -2.2929 0.0823 -0.4883 H 0 0 0 0 0 0 -3.0692 1.1106 1.2333 C 0 0 0 0 0 0 -2.8690 0.7503 2.5988 C 0 0 0 0 0 0 -3.9696 1.0471 3.3172 N 0 0 0 0 0 0 -5.7959 1.9014 2.7010 H 0 0 0 0 0 0 -4.8662 1.5918 2.4463 N 0 0 0 0 0 0 -4.3006 1.6071 1.2064 C 0 0 0 0 0 0 -4.6882 1.9892 -0.1348 C 0 0 0 0 0 0 -5.7662 2.4807 -0.4633 O 0 0 0 0 0 0 -1.7244 0.1049 3.2470 C 0 0 0 0 0 0 -1.9291 -1.1599 3.8400 C 0 0 0 0 0 0 -0.8723 -1.8386 4.4766 C 0 0 0 0 0 0 0.4044 -1.2506 4.5306 C 0 0 0 0 0 0 0.6180 0.0147 3.9528 C 0 0 0 0 0 0 -0.4359 0.6961 3.3128 C 0 0 0 0 0 0 -0.1677 1.9286 2.7892 O 0 0 0 0 0 0 -1.2157 1.9373 -0.2056 C 0 0 0 0 0 0 0.0283 1.3007 -0.4031 C 0 0 0 0 0 0 1.2147 2.0581 -0.4467 C 0 0 0 0 0 0 1.1650 3.4546 -0.2839 C 0 0 0 0 0 0 -0.0732 4.0984 -0.0927 C 0 0 0 0 0 0 -1.2608 3.3424 -0.0543 C 0 0 0 0 0 0 2.6606 4.3854 -0.3241 S 0 0 0 0 0 0 2.5811 5.4993 1.1041 C 0 0 0 0 0 0 -4.6653 -1.4267 -7.0194 H 0 0 0 0 0 0 -5.0181 0.3010 -7.0086 H 0 0 0 0 0 0 -3.3379 -0.2659 -7.0044 H 0 0 0 0 0 0 -4.5946 1.5368 -4.9542 H 0 0 0 0 0 0 -2.9269 0.9635 -4.9387 H 0 0 0 0 0 0 -3.3933 -0.2724 -2.8027 H 0 0 0 0 0 0 -5.0342 0.3291 -2.8148 H 0 0 0 0 0 0 -4.1684 2.6935 -2.6637 H 0 0 0 0 0 0 -2.5297 2.0928 -2.6509 H 0 0 0 0 0 0 -2.9123 -1.6070 3.8077 H 0 0 0 0 0 0 -1.0437 -2.8055 4.9276 H 0 0 0 0 0 0 1.2184 -1.7637 5.0215 H 0 0 0 0 0 0 1.5965 0.4700 4.0038 H 0 0 0 0 0 0 -0.8477 2.2631 2.2229 H 0 0 0 0 0 0 0.0842 0.2270 -0.5108 H 0 0 0 0 0 0 2.1662 1.5669 -0.5897 H 0 0 0 0 0 0 -0.1159 5.1712 0.0211 H 0 0 0 0 0 0 -2.2024 3.8498 0.0980 H 0 0 0 0 0 0 2.4036 4.9302 2.0172 H 0 0 0 0 0 0 3.5219 6.0390 1.2111 H 0 0 0 0 0 0 1.7798 6.2280 0.9855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02206249 > 7_S_6_9_24_8 > 48.9772 > 9.1611e-05 > 1 > 7_S_6_9_24_8 > 7_S_6_9_24_8 > ZINC02206249-647 $$$$ ZINC02206249 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.3413 -0.4636 -6.6249 C 0 0 0 0 0 0 -4.3571 -0.4996 -5.2077 O 0 0 0 0 0 0 -3.9446 0.7238 -4.6257 C 0 0 0 0 0 0 -4.0108 0.5751 -3.1025 C 0 0 0 0 0 0 -3.5521 1.8435 -2.3647 C 0 0 0 0 0 0 -3.6235 1.6754 -0.9141 N 0 0 0 0 0 0 -2.4854 1.0992 -0.1428 C 0 0 2 0 0 0 -2.2929 0.0823 -0.4883 H 0 0 0 0 0 0 -3.0692 1.1106 1.2333 C 0 0 0 0 0 0 -2.8690 0.7503 2.5988 C 0 0 0 0 0 0 -3.9696 1.0471 3.3172 N 0 0 0 0 0 0 -5.7959 1.9014 2.7010 H 0 0 0 0 0 0 -4.8662 1.5918 2.4463 N 0 0 0 0 0 0 -4.3006 1.6071 1.2064 C 0 0 0 0 0 0 -4.6882 1.9892 -0.1348 C 0 0 0 0 0 0 -5.7662 2.4807 -0.4633 O 0 0 0 0 0 0 -1.7244 0.1049 3.2470 C 0 0 0 0 0 0 -1.9291 -1.1599 3.8400 C 0 0 0 0 0 0 -0.8723 -1.8386 4.4766 C 0 0 0 0 0 0 0.4044 -1.2506 4.5306 C 0 0 0 0 0 0 0.6180 0.0147 3.9528 C 0 0 0 0 0 0 -0.4359 0.6961 3.3128 C 0 0 0 0 0 0 -0.1677 1.9286 2.7892 O 0 0 0 0 0 0 -1.2157 1.9373 -0.2056 C 0 0 0 0 0 0 0.0283 1.3007 -0.4031 C 0 0 0 0 0 0 1.2147 2.0581 -0.4467 C 0 0 0 0 0 0 1.1650 3.4546 -0.2839 C 0 0 0 0 0 0 -0.0732 4.0984 -0.0927 C 0 0 0 0 0 0 -1.2608 3.3424 -0.0543 C 0 0 0 0 0 0 2.6606 4.3854 -0.3241 S 0 0 0 0 0 0 2.5811 5.4993 1.1041 C 0 0 0 0 0 0 -4.6653 -1.4267 -7.0194 H 0 0 0 0 0 0 -5.0181 0.3010 -7.0086 H 0 0 0 0 0 0 -3.3379 -0.2659 -7.0044 H 0 0 0 0 0 0 -4.5946 1.5368 -4.9542 H 0 0 0 0 0 0 -2.9269 0.9635 -4.9387 H 0 0 0 0 0 0 -3.3933 -0.2724 -2.8027 H 0 0 0 0 0 0 -5.0342 0.3291 -2.8148 H 0 0 0 0 0 0 -4.1684 2.6935 -2.6637 H 0 0 0 0 0 0 -2.5297 2.0928 -2.6509 H 0 0 0 0 0 0 -2.9123 -1.6070 3.8077 H 0 0 0 0 0 0 -1.0437 -2.8055 4.9276 H 0 0 0 0 0 0 1.2184 -1.7637 5.0215 H 0 0 0 0 0 0 1.5965 0.4700 4.0038 H 0 0 0 0 0 0 -0.8477 2.2631 2.2229 H 0 0 0 0 0 0 0.0842 0.2270 -0.5108 H 0 0 0 0 0 0 2.1662 1.5669 -0.5897 H 0 0 0 0 0 0 -0.1159 5.1712 0.0211 H 0 0 0 0 0 0 -2.2024 3.8498 0.0980 H 0 0 0 0 0 0 2.4036 4.9302 2.0172 H 0 0 0 0 0 0 3.5219 6.0390 1.2111 H 0 0 0 0 0 0 1.7798 6.2280 0.9855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02206249 > 7_S_6_9_24_8 > 48.9772 > 9.1611e-05 > 1 > 7_S_6_9_24_8 > 7_S_6_9_24_8 > ZINC02206249-648 $$$$ ZINC02207848 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -0.8401 -0.1021 -2.9712 C 0 0 0 0 0 0 0.2998 0.7806 -3.4852 C 0 0 0 0 0 0 1.1720 1.0784 -2.4093 O 0 0 0 0 0 0 2.2078 1.9188 -2.6038 C 0 0 0 0 0 0 2.4567 2.4221 -3.7001 O 0 0 0 0 0 0 2.9700 2.1858 -1.3454 C 0 0 0 0 0 0 4.2582 2.6004 -1.3519 C 0 0 0 0 0 0 4.9941 2.8618 -0.1879 N 0 0 0 0 0 0 6.2429 3.3960 -0.3852 C 0 0 0 0 0 0 7.0028 3.7671 0.5191 O 0 0 0 0 0 0 6.6072 3.4851 -1.7926 C 0 0 0 0 0 0 7.7932 3.9646 -2.2233 C 0 0 0 0 0 0 8.3136 4.1201 -3.5461 C 0 0 0 0 0 0 9.5056 4.6082 -4.0070 C 0 0 0 0 0 0 9.4622 4.5187 -5.4262 C 0 0 0 0 0 0 8.2445 3.9815 -5.7304 C 0 0 0 0 0 0 7.5358 3.7335 -4.5966 O 0 0 0 0 0 0 5.2799 2.8780 -2.7475 S 0 0 0 0 0 0 4.4264 2.5724 1.0957 C 0 0 0 0 0 0 3.1234 2.1638 1.1896 C 0 0 0 0 0 0 2.2074 2.0163 -0.0340 C 0 0 1 0 0 0 1.8399 0.9893 -0.0267 H 0 0 0 0 0 0 1.0402 2.9612 0.0362 C 0 0 0 0 0 0 -0.3146 2.7843 0.0950 C 0 0 0 0 0 0 -0.8875 4.0853 0.1390 C 0 0 0 0 0 0 0.1612 4.9599 0.1032 C 0 0 0 0 0 0 1.3431 4.2899 0.0400 O 0 0 0 0 0 0 2.4764 1.8397 2.5108 C 0 0 0 0 0 0 2.8636 2.2656 3.6040 O 0 0 0 0 0 0 1.3995 1.0371 2.3899 O 0 0 0 0 0 0 0.6587 0.6878 3.5458 C 0 0 0 0 0 0 5.2343 2.6599 2.2294 N 0 0 0 0 0 0 -0.4571 -1.0353 -2.5578 H 0 0 0 0 0 0 -1.4055 0.4064 -2.1901 H 0 0 0 0 0 0 -1.5308 -0.3505 -3.7769 H 0 0 0 0 0 0 -0.1020 1.7041 -3.9053 H 0 0 0 0 0 0 0.8499 0.2701 -4.2770 H 0 0 0 0 0 0 8.4846 4.2928 -1.4594 H 0 0 0 0 0 0 10.3121 4.9853 -3.3952 H 0 0 0 0 0 0 10.2238 4.8106 -6.1346 H 0 0 0 0 0 0 7.7438 3.7218 -6.6521 H 0 0 0 0 0 0 -0.8258 1.8328 0.1043 H 0 0 0 0 0 0 -1.9337 4.3497 0.1898 H 0 0 0 0 0 0 0.2429 6.0374 0.1140 H 0 0 0 0 0 0 -0.1748 0.0414 3.2721 H 0 0 0 0 0 0 1.2846 0.1542 4.2623 H 0 0 0 0 0 0 0.2553 1.5779 4.0307 H 0 0 0 0 0 0 4.7966 2.6890 3.1471 H 0 0 0 0 0 0 6.1244 3.1504 2.1585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 18 1 0 0 0 7 8 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 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 M END > ZINC02207848 > 21_R_23_6_20_22 > 48.2108 > 6.89673e-05 > 1 > 21_R_23_6_20_22 > 21_R_23_6_20_22 > ZINC02207848-649 $$$$ ZINC02208721 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -4.7104 1.4448 -3.8467 C 0 0 0 0 0 0 -4.2114 2.4829 -2.8651 C 0 0 0 0 0 0 -4.8293 3.6808 -2.7518 N 0 0 0 0 0 0 -4.3086 4.5756 -1.8381 C 0 0 0 0 0 0 -3.2146 4.4178 -0.9949 C 0 0 0 0 0 0 -2.9423 5.5375 -0.1757 C 0 0 0 0 0 0 -3.8415 6.5287 -0.4116 C 0 0 0 0 0 0 -5.0616 6.1617 -1.6414 S 0 0 0 0 0 0 -3.6179 7.7386 0.4034 C 0 0 0 0 0 0 -2.2968 7.4046 1.1536 C 0 0 0 0 0 0 -1.9442 5.9164 0.8558 C 0 0 0 0 0 0 -2.6306 3.1031 -1.1916 C 0 0 0 0 0 0 -3.1226 2.2442 -2.0605 N 0 0 0 0 0 0 -2.3689 1.1114 -2.0078 N 0 0 0 0 0 0 -1.4694 1.4727 -1.0655 C 0 0 0 0 0 0 -1.6025 2.7295 -0.5059 N 0 0 0 0 0 0 -0.3501 0.5484 -0.6587 C 0 0 0 0 0 0 0.6418 0.4523 -1.3842 O 0 0 0 0 0 0 -0.5123 -0.1672 0.4840 N 0 0 0 0 0 0 -1.7462 -0.1809 1.2886 C 0 0 0 0 0 0 -2.7708 -1.1801 0.7269 C 0 0 0 0 0 0 -2.4304 -2.4774 1.1674 O 0 0 0 0 0 0 0.5772 -1.0008 1.0162 C 0 0 0 0 0 0 1.8440 -0.2347 1.3792 C 0 0 0 0 0 0 3.1052 -0.7192 0.9725 C 0 0 0 0 0 0 4.2780 -0.0169 1.3118 C 0 0 0 0 0 0 4.1963 1.1713 2.0629 C 0 0 0 0 0 0 2.9407 1.6566 2.4757 C 0 0 0 0 0 0 1.7677 0.9549 2.1368 C 0 0 0 0 0 0 -3.9193 1.1851 -4.5503 H 0 0 0 0 0 0 -5.0108 0.5411 -3.3171 H 0 0 0 0 0 0 -5.5655 1.8185 -4.4098 H 0 0 0 0 0 0 -3.5219 8.6285 -0.2197 H 0 0 0 0 0 0 -4.4450 7.8887 1.0980 H 0 0 0 0 0 0 -1.4997 8.0407 0.7667 H 0 0 0 0 0 0 -2.3702 7.6030 2.2233 H 0 0 0 0 0 0 -2.0539 5.2967 1.7461 H 0 0 0 0 0 0 -0.9226 5.8044 0.4907 H 0 0 0 0 0 0 -1.5355 -0.4010 2.3363 H 0 0 0 0 0 0 -2.1899 0.8143 1.3202 H 0 0 0 0 0 0 -3.7652 -0.9410 1.1068 H 0 0 0 0 0 0 -2.8293 -1.1481 -0.3622 H 0 0 0 0 0 0 -3.0621 -3.0962 0.8288 H 0 0 0 0 0 0 0.2614 -1.5685 1.8921 H 0 0 0 0 0 0 0.8170 -1.7531 0.2627 H 0 0 0 0 0 0 3.1788 -1.6268 0.3909 H 0 0 0 0 0 0 5.2404 -0.3888 0.9919 H 0 0 0 0 0 0 5.0961 1.7107 2.3204 H 0 0 0 0 0 0 2.8771 2.5684 3.0515 H 0 0 0 0 0 0 0.8096 1.3353 2.4597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 13 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 12 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 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 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 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02208721 > 96.6422 > 9.95572e-05 > 1 > ZINC02208721-650 $$$$ ZINC02209500 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0474 1.2097 -3.0094 C 0 0 0 0 0 0 -0.0737 0.5444 -2.4413 O 0 0 0 0 0 0 -0.2826 0.8991 -1.0816 C 0 0 0 0 0 0 -1.5736 0.2192 -0.6076 C 0 0 0 0 0 0 -1.3351 -1.1658 -0.1146 N 0 0 0 0 0 0 -1.2109 -2.1955 -1.0150 C 0 0 0 0 0 0 -1.1766 -3.5716 -0.5785 C 0 0 0 0 0 0 -1.1983 -3.8092 0.7519 C 0 0 0 0 0 0 -1.2479 -2.7089 1.6924 C 0 0 0 0 0 0 -1.3133 -1.4361 1.2634 C 0 0 0 0 0 0 -1.3274 -0.3567 2.1456 N 0 0 0 0 0 0 -1.2941 -0.5593 3.4272 C 0 0 0 0 0 0 -1.3112 0.5183 4.4024 C 0 0 0 0 0 0 -1.2769 0.2749 5.7269 C 0 0 0 0 0 0 -1.2213 -1.0760 6.2309 C 0 0 0 0 0 0 -1.2030 -2.0939 5.3557 C 0 0 0 0 0 0 -1.2367 -1.8903 3.9547 N 0 0 0 0 0 0 -1.2091 -2.9874 3.1328 C 0 0 0 0 0 0 -1.1544 -4.1445 3.5563 O 0 0 0 0 0 0 -1.0866 -4.6857 -1.5465 C 0 0 0 0 0 0 -0.9731 -4.5143 -2.7601 O 0 0 0 0 0 0 -1.1443 -5.9241 -1.0264 N 0 0 0 0 0 0 -1.0691 -7.1641 -1.7944 C 0 0 0 0 0 0 -2.4646 -7.5621 -2.3176 C 0 0 0 0 0 0 -2.4228 -8.9062 -3.0622 C 0 0 0 0 0 0 -1.8284 -10.0161 -2.1813 C 0 0 0 0 0 0 -0.4367 -9.6236 -1.6614 C 0 0 0 0 0 0 -0.4784 -8.2816 -0.9130 C 0 0 0 0 0 0 1.1732 0.9016 -4.0478 H 0 0 0 0 0 0 0.9144 2.2927 -2.9979 H 0 0 0 0 0 0 1.9670 0.9666 -2.4750 H 0 0 0 0 0 0 0.5700 0.5968 -0.4704 H 0 0 0 0 0 0 -0.3835 1.9819 -0.9860 H 0 0 0 0 0 0 -2.0262 0.8341 0.1695 H 0 0 0 0 0 0 -2.3191 0.2110 -1.4031 H 0 0 0 0 0 0 -1.0628 -2.6806 -2.9846 H 0 0 0 0 0 0 -1.1600 -4.8099 1.1596 H 0 0 0 0 0 0 -1.3529 1.5511 4.0885 H 0 0 0 0 0 0 -1.2915 1.1010 6.4248 H 0 0 0 0 0 0 -1.1950 -1.2653 7.2965 H 0 0 0 0 0 0 -1.1621 -3.1225 5.6916 H 0 0 0 0 0 0 -1.2488 -6.0331 -0.0303 H 0 0 0 0 0 0 -0.4022 -7.0216 -2.6484 H 0 0 0 0 0 0 -3.1700 -7.6340 -1.4885 H 0 0 0 0 0 0 -2.8505 -6.7919 -2.9871 H 0 0 0 0 0 0 -1.8278 -8.8030 -3.9710 H 0 0 0 0 0 0 -3.4269 -9.1856 -3.3843 H 0 0 0 0 0 0 -1.7652 -10.9467 -2.7476 H 0 0 0 0 0 0 -2.4940 -10.2154 -1.3399 H 0 0 0 0 0 0 0.2605 -9.5565 -2.4981 H 0 0 0 0 0 0 -0.0521 -10.4053 -1.0048 H 0 0 0 0 0 0 0.5300 -8.0162 -0.5919 H 0 0 0 0 0 0 -1.0727 -8.4006 -0.0057 H 0 0 0 0 0 0 -1.1330 -1.8938 -2.3303 N 0 3 0 0 0 0 -0.8715 -0.9549 -2.6477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 54 2 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 36 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC02209500 > 61.8108 > 5.15563e-05 > 1 > ZINC02209500-651 $$$$ ZINC02210613 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.9413 -6.1118 4.3384 C 0 0 0 0 0 0 -5.7575 -5.2218 4.0068 C 0 0 0 0 0 0 -4.5157 -5.8030 3.6729 C 0 0 0 0 0 0 -3.4050 -4.9948 3.3621 C 0 0 0 0 0 0 -3.5411 -3.5811 3.3855 C 0 0 0 0 0 0 -4.7825 -3.0002 3.7206 C 0 0 0 0 0 0 -5.8874 -3.8147 4.0302 C 0 0 0 0 0 0 -7.3918 -3.0697 4.4354 Cl 0 0 0 0 0 0 -2.3714 -2.7285 3.0529 C 0 0 0 0 0 0 -2.3899 -1.4993 3.1237 O 0 0 0 0 0 0 -1.1793 -3.4847 2.6599 C 0 0 0 0 0 0 -1.1524 -4.8119 2.6983 C 0 0 0 0 0 0 -2.2106 -5.6117 3.0496 O 0 0 0 0 0 0 0.1794 -5.2620 2.3736 C 0 0 0 0 0 0 0.5909 -6.4183 2.3122 O 0 0 0 0 0 0 0.9218 -4.1471 2.1787 N 0 0 0 0 0 0 0.1486 -2.8991 2.2740 C 0 0 1 0 0 0 0.5319 -2.2898 3.0942 H 0 0 0 0 0 0 0.0947 -2.0890 0.9790 C 0 0 0 0 0 0 0.1787 -2.7121 -0.2884 C 0 0 0 0 0 0 0.1195 -1.9397 -1.4643 C 0 0 0 0 0 0 -0.0326 -0.5429 -1.3842 C 0 0 0 0 0 0 -0.1301 0.0824 -0.1282 C 0 0 0 0 0 0 -0.0645 -0.6881 1.0492 C 0 0 0 0 0 0 -0.2922 1.4337 -0.0608 O 0 0 0 0 0 0 2.3642 -4.1209 1.9330 C 0 0 0 0 0 0 3.1562 -4.0437 3.2483 C 0 0 0 0 0 0 4.6707 -4.0128 3.0222 C 0 0 0 0 0 0 5.3009 -3.9084 4.2895 O 0 0 0 0 0 0 6.7208 -3.9109 4.2491 C 0 0 0 0 0 0 7.2476 -2.5153 3.8839 C 0 0 0 0 0 0 7.1979 -4.3432 5.6385 C 0 0 0 0 0 0 -7.7619 -5.9248 3.6450 H 0 0 0 0 0 0 -6.6803 -7.1684 4.2757 H 0 0 0 0 0 0 -7.2951 -5.9106 5.3501 H 0 0 0 0 0 0 -4.4051 -6.8778 3.6540 H 0 0 0 0 0 0 -4.8929 -1.9249 3.7400 H 0 0 0 0 0 0 0.2897 -3.7835 -0.3753 H 0 0 0 0 0 0 0.1874 -2.4175 -2.4308 H 0 0 0 0 0 0 -0.0818 0.0495 -2.2864 H 0 0 0 0 0 0 -0.1471 -0.2089 2.0142 H 0 0 0 0 0 0 -0.4400 1.7531 0.8158 H 0 0 0 0 0 0 2.6566 -5.0104 1.3716 H 0 0 0 0 0 0 2.6119 -3.2675 1.3008 H 0 0 0 0 0 0 2.8637 -3.1531 3.8054 H 0 0 0 0 0 0 2.9100 -4.8989 3.8795 H 0 0 0 0 0 0 4.9917 -4.9236 2.5140 H 0 0 0 0 0 0 4.9357 -3.1667 2.3879 H 0 0 0 0 0 0 7.0779 -4.6440 3.5234 H 0 0 0 0 0 0 6.8690 -1.7607 4.5738 H 0 0 0 0 0 0 8.3366 -2.4868 3.9247 H 0 0 0 0 0 0 6.9556 -2.2216 2.8764 H 0 0 0 0 0 0 6.8162 -5.3335 5.8881 H 0 0 0 0 0 0 8.2861 -4.3850 5.6883 H 0 0 0 0 0 0 6.8519 -3.6519 6.4073 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 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 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 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02210613 > 17_S_16_11_19_18 > 2.47147 > 0.000103478 > 1 > 17_S_16_11_19_18 > 17_S_16_11_19_18 > ZINC02210613-652 $$$$ ZINC02211789 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.8041 2.7285 -0.8848 C 0 0 0 0 0 0 -1.0263 1.4486 -0.7884 C 0 0 0 0 0 0 0.3513 1.2488 -0.4759 C 0 0 0 0 0 0 1.4785 2.0767 -0.1497 C 0 0 0 0 0 0 2.6395 1.4417 0.1712 C 0 0 0 0 0 0 2.7612 -0.0300 0.1546 C 0 0 0 0 0 0 3.7809 -0.6593 0.4200 O 0 0 0 0 0 0 1.6413 -0.7043 -0.1883 N 0 0 0 0 0 0 1.6744 -1.7111 -0.1807 H 0 0 0 0 0 0 0.4710 -0.0999 -0.4990 C 0 0 0 0 0 0 -0.7269 -0.6888 -0.8375 N 0 0 0 0 0 0 -1.6523 0.2911 -1.0022 N 0 0 0 0 0 0 -1.0700 -2.0543 -0.9886 C 0 0 0 0 0 0 -0.1638 -2.9639 -1.5791 C 0 0 0 0 0 0 -0.5112 -4.3224 -1.7173 C 0 0 0 0 0 0 -1.7666 -4.7783 -1.2712 C 0 0 0 0 0 0 -2.6786 -3.8743 -0.6933 C 0 0 0 0 0 0 -2.3325 -2.5158 -0.5556 C 0 0 0 0 0 0 3.8187 2.1623 0.5370 C 0 0 0 0 0 0 4.7512 2.8005 0.8002 N 0 0 0 0 0 0 1.3576 3.5410 -0.0893 C 0 0 0 0 0 0 1.2176 4.2632 -1.2884 C 0 0 0 0 0 0 1.0925 5.6630 -1.2567 C 0 0 0 0 0 0 1.1192 6.3565 -0.0221 C 0 0 0 0 0 0 1.2593 5.6227 1.1798 C 0 0 0 0 0 0 1.3514 4.2049 1.1572 C 0 0 0 0 0 0 1.4701 3.4283 2.2906 O 0 0 0 0 0 0 0.6496 3.7713 3.3988 C 0 0 0 0 0 0 1.3239 6.3118 2.3627 O 0 0 0 0 0 0 2.6495 6.6786 2.7094 C 0 0 0 0 0 0 1.0232 7.7287 0.0859 O 0 0 0 0 0 0 0.9145 8.4961 -1.1032 C 0 0 0 0 0 0 -1.5650 3.2621 -1.8041 H 0 0 0 0 0 0 -2.8789 2.5448 -0.8786 H 0 0 0 0 0 0 -1.5797 3.3876 -0.0461 H 0 0 0 0 0 0 0.7923 -2.6258 -1.9494 H 0 0 0 0 0 0 0.1822 -5.0148 -2.1729 H 0 0 0 0 0 0 -2.0341 -5.8199 -1.3796 H 0 0 0 0 0 0 -3.6456 -4.2205 -0.3577 H 0 0 0 0 0 0 -3.0359 -1.8237 -0.1144 H 0 0 0 0 0 0 1.2083 3.7448 -2.2364 H 0 0 0 0 0 0 0.9890 6.1836 -2.1960 H 0 0 0 0 0 0 1.1576 4.4723 4.0609 H 0 0 0 0 0 0 -0.3069 4.1978 3.0921 H 0 0 0 0 0 0 0.4383 2.8729 3.9784 H 0 0 0 0 0 0 3.2910 5.8009 2.8052 H 0 0 0 0 0 0 3.0835 7.3476 1.9650 H 0 0 0 0 0 0 2.6468 7.1986 3.6671 H 0 0 0 0 0 0 0.0086 8.2468 -1.6573 H 0 0 0 0 0 0 0.8608 9.5533 -0.8439 H 0 0 0 0 0 0 1.7840 8.3590 -1.7475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 19 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 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 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 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC02211789 > 33.0107 > 7.99666e-05 > 1 > ZINC02211789-653 $$$$ ZINC02211789 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.7400 2.7573 -0.5405 C 0 0 0 0 0 0 -0.9778 1.4681 -0.5682 C 0 0 0 0 0 0 0.4385 1.2721 -0.4474 C 0 0 0 0 0 0 1.5958 2.0654 -0.2720 C 0 0 0 0 0 0 2.8556 1.4177 -0.1884 C 0 0 0 0 0 0 2.9106 0.0054 -0.2770 C 0 0 0 0 0 0 4.1010 -0.6579 -0.1995 O 0 0 0 0 0 0 1.8322 -0.7782 -0.4483 N 0 0 0 0 0 0 4.8386 -0.0990 -0.0113 H 0 0 0 0 0 0 0.6385 -0.1273 -0.5264 C 0 0 0 0 0 0 -0.6414 -0.6540 -0.6948 N 0 0 0 0 0 0 -1.5964 0.3210 -0.7114 N 0 0 0 0 0 0 -1.0375 -2.0145 -0.8260 C 0 0 0 0 0 0 -0.1910 -2.9667 -1.4404 C 0 0 0 0 0 0 -0.5967 -4.3097 -1.5685 C 0 0 0 0 0 0 -1.8556 -4.7161 -1.0879 C 0 0 0 0 0 0 -2.7095 -3.7769 -0.4801 C 0 0 0 0 0 0 -2.3033 -2.4341 -0.3515 C 0 0 0 0 0 0 4.0742 2.1996 -0.0056 C 0 0 0 0 0 0 5.0441 2.8126 0.1373 N 0 0 0 0 0 0 1.4524 3.5302 -0.1809 C 0 0 0 0 0 0 1.5076 4.3102 -1.3523 C 0 0 0 0 0 0 1.3657 5.7074 -1.2943 C 0 0 0 0 0 0 1.1778 6.3548 -0.0504 C 0 0 0 0 0 0 1.1295 5.5750 1.1286 C 0 0 0 0 0 0 1.2433 4.1603 1.0667 C 0 0 0 0 0 0 1.1977 3.3485 2.1801 O 0 0 0 0 0 0 0.1926 3.6281 3.1452 C 0 0 0 0 0 0 0.9825 6.2119 2.3335 O 0 0 0 0 0 0 2.2131 6.6671 2.8718 C 0 0 0 0 0 0 1.0430 7.7209 0.0884 O 0 0 0 0 0 0 1.0991 8.5291 -1.0773 C 0 0 0 0 0 0 -1.4189 3.4227 -1.3416 H 0 0 0 0 0 0 -2.8117 2.5947 -0.6608 H 0 0 0 0 0 0 -1.5937 3.2804 0.4042 H 0 0 0 0 0 0 0.7768 -2.6779 -1.8227 H 0 0 0 0 0 0 0.0611 -5.0273 -2.0370 H 0 0 0 0 0 0 -2.1660 -5.7465 -1.1864 H 0 0 0 0 0 0 -3.6773 -4.0842 -0.1116 H 0 0 0 0 0 0 -2.9690 -1.7245 0.1181 H 0 0 0 0 0 0 1.6589 3.8293 -2.3079 H 0 0 0 0 0 0 1.4133 6.2607 -2.2194 H 0 0 0 0 0 0 0.5660 4.3052 3.9134 H 0 0 0 0 0 0 -0.7070 4.0559 2.6996 H 0 0 0 0 0 0 -0.0950 2.7010 3.6406 H 0 0 0 0 0 0 2.9089 5.8394 3.0180 H 0 0 0 0 0 0 2.6839 7.4080 2.2243 H 0 0 0 0 0 0 2.0376 7.1331 3.8412 H 0 0 0 0 0 0 0.2961 8.2821 -1.7731 H 0 0 0 0 0 0 0.9790 9.5749 -0.7947 H 0 0 0 0 0 0 2.0606 8.4333 -1.5834 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 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 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC02211789 > 8.52102 > 5.77247e-05 > 1 > ZINC02211789-654 $$$$ ZINC02214581 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 12.3515 4.6829 -6.0241 C 0 0 0 0 0 0 12.0905 5.1444 -4.5851 C 0 0 0 0 0 0 10.7133 4.7078 -4.0656 C 0 0 0 0 0 0 10.4567 5.1716 -2.6263 C 0 0 0 0 0 0 9.1727 4.7342 -2.2179 O 0 0 0 0 0 0 8.7358 5.0324 -0.9802 C 0 0 0 0 0 0 9.3931 5.6819 -0.1652 O 0 0 0 0 0 0 7.3702 4.5004 -0.6997 C 0 0 0 0 0 0 6.7897 4.7209 0.5702 C 0 0 0 0 0 0 5.5017 4.2339 0.8660 C 0 0 0 0 0 0 4.7696 3.5271 -0.1094 C 0 0 0 0 0 0 5.3471 3.2875 -1.3725 C 0 0 0 0 0 0 6.6357 3.7737 -1.6681 C 0 0 0 0 0 0 3.4873 3.0573 0.1750 N 0 0 0 0 0 0 2.4373 3.7732 -0.0007 C 0 0 0 0 0 0 2.5122 5.1589 -0.5352 C 0 0 0 0 0 0 1.4464 5.9648 -0.7286 C 0 0 0 0 0 0 0.0747 5.4832 -0.3786 C 0 0 0 0 0 0 -0.9112 6.2124 -0.5037 O 0 0 0 0 0 0 -0.0601 4.0846 0.1353 C 0 0 0 0 0 0 1.0731 3.2398 0.3254 C 0 0 0 0 0 0 0.8496 1.9181 0.8207 C 0 0 0 0 0 0 -0.4508 1.4669 1.1109 C 0 0 0 0 0 0 -1.5560 2.3083 0.9200 C 0 0 0 0 0 0 -1.3598 3.6106 0.4346 C 0 0 0 0 0 0 1.8630 1.0280 1.0385 O 0 0 0 0 0 0 1.5992 7.2633 -1.2306 N 0 0 0 0 0 0 2.7082 8.1477 -0.8690 C 0 0 0 0 0 0 3.6120 8.4213 -2.0855 C 0 0 0 0 0 0 2.8326 8.9766 -3.1406 O 0 0 0 0 0 0 1.7946 8.0926 -3.5553 C 0 0 0 0 0 0 0.8492 7.7870 -2.3760 C 0 0 0 0 0 0 13.3355 5.0072 -6.3644 H 0 0 0 0 0 0 12.3160 3.5959 -6.1041 H 0 0 0 0 0 0 11.6120 5.0938 -6.7123 H 0 0 0 0 0 0 12.1728 6.2311 -4.5356 H 0 0 0 0 0 0 12.8702 4.7474 -3.9333 H 0 0 0 0 0 0 10.6318 3.6211 -4.1132 H 0 0 0 0 0 0 9.9336 5.1057 -4.7164 H 0 0 0 0 0 0 10.5130 6.2595 -2.5637 H 0 0 0 0 0 0 11.2154 4.7639 -1.9564 H 0 0 0 0 0 0 7.3358 5.2644 1.3288 H 0 0 0 0 0 0 5.0765 4.4084 1.8441 H 0 0 0 0 0 0 4.8007 2.7326 -2.1217 H 0 0 0 0 0 0 7.0511 3.5784 -2.6462 H 0 0 0 0 0 0 3.4931 5.5203 -0.7980 H 0 0 0 0 0 0 -0.5989 0.4638 1.4848 H 0 0 0 0 0 0 -2.5518 1.9550 1.1461 H 0 0 0 0 0 0 -2.2217 4.2490 0.2931 H 0 0 0 0 0 0 2.7052 1.4238 0.8262 H 0 0 0 0 0 0 2.2981 9.0891 -0.5000 H 0 0 0 0 0 0 3.2951 7.7364 -0.0467 H 0 0 0 0 0 0 4.1030 7.5058 -2.4199 H 0 0 0 0 0 0 4.4000 9.1257 -1.8184 H 0 0 0 0 0 0 2.2270 7.1715 -3.9494 H 0 0 0 0 0 0 1.2394 8.5559 -4.3712 H 0 0 0 0 0 0 0.0863 7.0847 -2.7135 H 0 0 0 0 0 0 0.3213 8.6923 -2.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 6 7 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 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 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 26 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02214581 > 60.8964 > 8.70147e-05 > 1 > ZINC02214581-655 $$$$ ZINC02216168 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.4082 10.6901 1.6442 C 0 0 0 0 0 0 -0.5512 11.1209 0.5433 C 0 0 0 0 0 0 -0.9201 12.4109 0.3993 C 0 0 0 0 0 0 -1.8280 12.8228 -0.6412 C 0 0 0 0 0 0 -2.3124 11.8948 -1.4782 C 0 0 0 0 0 0 -1.9620 10.5279 -1.3737 N 0 0 0 0 0 0 -1.0544 10.0742 -0.3511 C 0 0 0 0 0 0 -0.6921 8.8238 -0.2176 N 0 0 0 0 0 0 -1.2434 7.9196 -1.1014 C 0 0 0 0 0 0 -2.1132 8.2408 -2.0976 C 0 0 0 0 0 0 -2.4995 9.6488 -2.2652 C 0 0 0 0 0 0 -3.2691 9.9685 -3.1765 O 0 0 0 0 0 0 -2.4586 7.0293 -2.7547 C 0 0 0 0 0 0 -1.7652 6.0132 -2.1496 C 0 0 0 0 0 0 -1.0228 6.5505 -1.0884 N 0 0 0 0 0 0 -0.2051 5.8529 -0.0949 C 0 0 0 0 0 0 -1.0119 5.5145 1.1477 C 0 0 0 0 0 0 -1.0112 6.3903 2.2542 C 0 0 0 0 0 0 -1.7567 6.0767 3.4074 C 0 0 0 0 0 0 -2.5066 4.8859 3.4590 C 0 0 0 0 0 0 -2.5124 4.0101 2.3562 C 0 0 0 0 0 0 -1.7667 4.3241 1.2037 C 0 0 0 0 0 0 -1.7887 4.5722 -2.4695 C 0 0 0 0 0 0 -2.8472 3.9586 -2.5742 O 0 0 0 0 0 0 -0.6015 4.0103 -2.7085 N 0 0 0 0 0 0 -0.3878 2.5901 -2.9451 C 0 0 0 0 0 0 -0.4266 1.8239 -1.6152 C 0 0 1 0 0 0 -1.4120 1.9095 -1.1527 H 0 0 0 0 0 0 -0.0367 0.3521 -1.7103 C 0 0 0 0 0 0 0.5055 0.0390 -0.3211 C 0 0 0 0 0 0 0.6776 1.4112 0.3381 C 0 0 0 0 0 0 0.5540 2.3402 -0.7287 O 0 0 0 0 0 0 1.2980 10.2259 1.2172 H 0 0 0 0 0 0 0.7297 11.5380 2.2492 H 0 0 0 0 0 0 -0.0711 9.9680 2.3066 H 0 0 0 0 0 0 -0.5313 13.1584 1.0757 H 0 0 0 0 0 0 -2.1147 13.8605 -0.7446 H 0 0 0 0 0 0 -2.9987 12.1504 -2.2753 H 0 0 0 0 0 0 -3.1391 6.9130 -3.5859 H 0 0 0 0 0 0 0.2368 4.9493 -0.5062 H 0 0 0 0 0 0 0.6363 6.4908 0.1776 H 0 0 0 0 0 0 -0.4445 7.3094 2.2161 H 0 0 0 0 0 0 -1.7568 6.7520 4.2505 H 0 0 0 0 0 0 -3.0822 4.6469 4.3414 H 0 0 0 0 0 0 -3.0936 3.1001 2.3903 H 0 0 0 0 0 0 -1.7825 3.6518 0.3591 H 0 0 0 0 0 0 0.2112 4.5993 -2.6351 H 0 0 0 0 0 0 0.5811 2.4635 -3.4283 H 0 0 0 0 0 0 -1.1404 2.2012 -3.6337 H 0 0 0 0 0 0 -0.8765 -0.2831 -1.9940 H 0 0 0 0 0 0 0.7536 0.2159 -2.4496 H 0 0 0 0 0 0 -0.1840 -0.5805 0.2536 H 0 0 0 0 0 0 1.4559 -0.4916 -0.3886 H 0 0 0 0 0 0 -0.1154 1.5920 1.0658 H 0 0 0 0 0 0 1.6358 1.5175 0.8472 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 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 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02216168 > 27_R_32_26_29_28 > 37.6436 > 6.49059e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC02216168-656 $$$$ ZINC02216177 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 17.1667 5.5865 -1.1263 C 0 0 0 0 0 0 16.4888 5.0181 -2.3760 C 0 0 0 0 0 0 15.0888 4.9678 -2.1640 O 0 0 0 0 0 0 14.2878 4.4966 -3.1389 C 0 0 0 0 0 0 14.7044 4.0996 -4.2286 O 0 0 0 0 0 0 12.8435 4.5056 -2.7635 C 0 0 0 0 0 0 11.8847 4.0363 -3.6884 C 0 0 0 0 0 0 10.5143 4.0307 -3.3633 C 0 0 0 0 0 0 10.0728 4.4873 -2.1039 C 0 0 0 0 0 0 11.0288 4.9692 -1.1782 C 0 0 0 0 0 0 12.3992 4.9742 -1.5046 C 0 0 0 0 0 0 8.6719 4.4652 -1.8591 N 0 0 0 0 0 0 8.0073 4.5440 -0.6931 C 0 0 0 0 0 0 8.5389 4.6399 0.4106 O 0 0 0 0 0 0 6.4854 4.4914 -0.7985 C 0 0 0 0 0 0 5.8007 4.2889 0.5628 C 0 0 0 0 0 0 4.3237 4.2150 0.4254 C 0 0 0 0 0 0 3.6035 3.1284 0.1617 N 0 0 0 0 0 0 2.3575 3.6731 0.0724 C 0 0 0 0 0 0 2.2732 4.9896 0.2248 N 0 0 0 0 0 0 3.6057 5.3649 0.4496 O 0 0 0 0 0 0 1.1634 2.8388 -0.2004 C 0 0 0 0 0 0 1.2757 1.4363 -0.3514 C 0 0 0 0 0 0 0.1451 0.6375 -0.6120 C 0 0 0 0 0 0 -1.1248 1.2310 -0.7255 C 0 0 0 0 0 0 -1.2625 2.6245 -0.5763 C 0 0 0 0 0 0 -0.1239 3.4163 -0.3178 C 0 0 0 0 0 0 -2.6263 3.2725 -0.6987 C 0 0 0 0 0 0 16.9665 4.9634 -0.2543 H 0 0 0 0 0 0 18.2473 5.6370 -1.2604 H 0 0 0 0 0 0 16.8089 6.5933 -0.9100 H 0 0 0 0 0 0 16.8677 4.0171 -2.5878 H 0 0 0 0 0 0 16.7102 5.6435 -3.2422 H 0 0 0 0 0 0 12.2003 3.6757 -4.6577 H 0 0 0 0 0 0 9.8082 3.6640 -4.0940 H 0 0 0 0 0 0 10.7373 5.3487 -0.2104 H 0 0 0 0 0 0 13.1020 5.3458 -0.7728 H 0 0 0 0 0 0 8.0970 4.3280 -2.6744 H 0 0 0 0 0 0 6.2024 3.6776 -1.4673 H 0 0 0 0 0 0 6.1340 5.4185 -1.2527 H 0 0 0 0 0 0 6.0442 5.1074 1.2416 H 0 0 0 0 0 0 6.1519 3.3715 1.0367 H 0 0 0 0 0 0 2.2447 0.9659 -0.2657 H 0 0 0 0 0 0 0.2539 -0.4315 -0.7242 H 0 0 0 0 0 0 -1.9888 0.6135 -0.9265 H 0 0 0 0 0 0 -0.2364 4.4855 -0.2071 H 0 0 0 0 0 0 -2.8043 3.5825 -1.7286 H 0 0 0 0 0 0 -3.4159 2.5797 -0.4065 H 0 0 0 0 0 0 -2.6978 4.1519 -0.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 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 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02216177 > -10.0524 > 0.000126211 > 1 > ZINC02216177-657 $$$$ ZINC02216674 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0060 -5.4609 5.2508 C 0 0 0 0 0 0 0.1606 -4.4276 6.3825 C 0 0 0 0 0 0 1.6337 -4.4703 6.8435 C 0 0 0 0 0 0 -0.7179 -4.8353 7.5816 C 0 0 0 0 0 0 -0.2707 -3.0383 5.8787 C 0 0 0 0 0 0 -1.5937 -2.8449 5.4178 C 0 0 0 0 0 0 -2.0251 -1.5890 4.9520 C 0 0 0 0 0 0 -1.1413 -0.4928 4.9335 C 0 0 0 0 0 0 0.1798 -0.6718 5.3986 C 0 0 0 0 0 0 0.6101 -1.9295 5.8625 C 0 0 0 0 0 0 -1.6366 0.8629 4.4335 C 0 0 1 0 0 0 -2.4919 0.7405 3.7670 H 0 0 0 0 0 0 -1.9953 1.8077 5.5439 C 0 0 0 0 0 0 -3.0915 1.6336 6.5006 C 0 0 0 0 0 0 -3.8630 0.6742 6.4670 O 0 0 0 0 0 0 -3.2040 2.7357 7.4929 C 0 0 0 0 0 0 -4.1707 2.6848 8.5213 C 0 0 0 0 0 0 -4.2637 3.7333 9.4571 C 0 0 0 0 0 0 -3.3921 4.8356 9.3681 C 0 0 0 0 0 0 -2.4272 4.8921 8.3437 C 0 0 0 0 0 0 -2.3247 3.8493 7.4020 C 0 0 0 0 0 0 -1.3689 3.9515 6.4114 O 0 0 0 0 0 0 -1.2466 2.9046 5.5330 C 0 0 0 0 0 0 -0.3319 2.8351 4.4195 C 0 0 0 0 0 0 0.5141 3.6617 4.0845 O 0 0 0 0 0 0 -0.6023 1.6760 3.7753 N 0 0 0 0 0 0 0.0211 1.2328 2.5278 C 0 0 0 0 0 0 -0.7819 1.6992 1.3026 C 0 0 0 0 0 0 -0.1440 1.2579 -0.0195 C 0 0 0 0 0 0 -0.9611 1.6886 -1.0862 O 0 0 0 0 0 0 0.5893 -5.1869 4.3791 H 0 0 0 0 0 0 0.3135 -6.4543 5.5672 H 0 0 0 0 0 0 -1.0416 -5.5487 4.9227 H 0 0 0 0 0 0 1.8173 -3.7830 7.6702 H 0 0 0 0 0 0 1.9106 -5.4658 7.1922 H 0 0 0 0 0 0 2.3173 -4.2168 6.0324 H 0 0 0 0 0 0 -1.7723 -4.9052 7.3145 H 0 0 0 0 0 0 -0.4244 -5.8070 7.9799 H 0 0 0 0 0 0 -0.6358 -4.1101 8.3921 H 0 0 0 0 0 0 -2.2976 -3.6636 5.4224 H 0 0 0 0 0 0 -3.0466 -1.4704 4.6188 H 0 0 0 0 0 0 0.8788 0.1518 5.4071 H 0 0 0 0 0 0 1.6292 -2.0137 6.2060 H 0 0 0 0 0 0 -4.8414 1.8395 8.5942 H 0 0 0 0 0 0 -5.0041 3.6912 10.2434 H 0 0 0 0 0 0 -3.4637 5.6400 10.0859 H 0 0 0 0 0 0 -1.7613 5.7403 8.2771 H 0 0 0 0 0 0 0.1013 0.1451 2.5271 H 0 0 0 0 0 0 1.0428 1.6132 2.4734 H 0 0 0 0 0 0 -0.8689 2.7871 1.3132 H 0 0 0 0 0 0 -1.7984 1.3073 1.3595 H 0 0 0 0 0 0 -0.0424 0.1721 -0.0569 H 0 0 0 0 0 0 0.8536 1.6868 -0.1273 H 0 0 0 0 0 0 -0.5539 1.4481 -1.9059 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 26 1 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02216674 > 11_S_26_13_8_12 > 17.7376 > 5.30119e-05 > 1 > 11_S_26_13_8_12 > 11_S_26_13_8_12 > ZINC02216674-658 $$$$ ZINC02217777 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.2009 8.6986 -10.8207 C 0 0 0 0 0 0 -1.8694 7.9142 -9.6887 C 0 0 0 0 0 0 -0.9901 6.8947 -9.2470 O 0 0 0 0 0 0 -1.3764 6.0772 -8.2491 C 0 0 0 0 0 0 -2.4672 6.1573 -7.6816 O 0 0 0 0 0 0 -0.3579 5.0562 -7.8846 C 0 0 0 0 0 0 0.8355 4.9918 -8.5132 C 0 0 0 0 0 0 -0.7378 4.2018 -6.8615 N 0 0 0 0 0 0 0.1051 3.2174 -6.3168 N 0 0 0 0 0 0 -0.1779 2.6062 -5.1028 C 0 0 0 0 0 0 -1.2695 2.8949 -4.4487 N 0 0 0 0 0 0 -1.4269 2.1801 -3.2860 C 0 0 0 0 0 0 -0.5759 1.2318 -2.7770 C 0 0 0 0 0 0 -1.0423 0.6768 -1.5525 C 0 0 0 0 0 0 -2.2192 1.2005 -1.1592 C 0 0 0 0 0 0 -2.8298 2.4073 -2.2518 S 0 0 0 0 0 0 -2.7452 0.6634 0.1086 C 0 0 0 0 0 0 -1.5942 -0.2709 0.5721 C 0 0 0 0 0 0 -0.5537 -0.3420 -0.5852 C 0 0 0 0 0 0 0.6610 0.9369 -3.5400 C 0 0 0 0 0 0 1.4731 0.0953 -3.1427 O 0 0 0 0 0 0 0.8142 1.6615 -4.6887 N 0 0 0 0 0 0 2.0184 1.4837 -5.4367 C 0 0 0 0 0 0 2.2165 0.3110 -6.2005 C 0 0 0 0 0 0 3.3837 0.1595 -6.9735 C 0 0 0 0 0 0 4.3572 1.1769 -6.9893 C 0 0 0 0 0 0 4.1668 2.3461 -6.2279 C 0 0 0 0 0 0 3.0016 2.5006 -5.4527 C 0 0 0 0 0 0 -0.2723 9.1589 -10.4827 H 0 0 0 0 0 0 -0.9678 8.0475 -11.6634 H 0 0 0 0 0 0 -1.8559 9.4916 -11.1813 H 0 0 0 0 0 0 -2.8041 7.4721 -10.0370 H 0 0 0 0 0 0 -2.1103 8.5808 -8.8591 H 0 0 0 0 0 0 1.0995 5.6759 -9.3074 H 0 0 0 0 0 0 1.5820 4.2585 -8.2551 H 0 0 0 0 0 0 -1.6199 4.3787 -6.3818 H 0 0 0 0 0 0 0.9233 2.9660 -6.8520 H 0 0 0 0 0 0 -2.9457 1.4584 0.8276 H 0 0 0 0 0 0 -3.6676 0.1086 -0.0657 H 0 0 0 0 0 0 -1.9567 -1.2582 0.8597 H 0 0 0 0 0 0 -1.1172 0.1631 1.4516 H 0 0 0 0 0 0 -0.5390 -1.3317 -1.0426 H 0 0 0 0 0 0 0.4556 -0.1185 -0.2378 H 0 0 0 0 0 0 1.4766 -0.4774 -6.1913 H 0 0 0 0 0 0 3.5346 -0.7419 -7.5504 H 0 0 0 0 0 0 5.2553 1.0556 -7.5786 H 0 0 0 0 0 0 4.9196 3.1217 -6.2325 H 0 0 0 0 0 0 2.8676 3.3995 -4.8666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 22 1 0 0 0 10 11 2 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 20 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 > ZINC02217777 > 43.8053 > 0.000141856 > 1 > ZINC02217777-659 $$$$ ZINC02218349 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1293 7.0438 -0.1743 C 0 0 0 0 0 0 1.7315 7.4414 1.1417 C 0 0 0 0 0 0 1.5019 6.9002 2.4416 C 0 0 0 0 0 0 0.6936 5.8581 3.0100 C 0 0 0 0 0 0 0.8470 5.6130 4.3406 C 0 0 0 0 0 0 1.7720 6.3977 5.1827 C 0 0 0 0 0 0 1.9450 6.2355 6.3866 O 0 0 0 0 0 0 2.4647 7.3663 4.5433 N 0 0 0 0 0 0 3.1289 7.9010 5.0791 H 0 0 0 0 0 0 2.3420 7.6230 3.2200 C 0 0 0 0 0 0 3.0112 8.5643 2.4692 N 0 0 0 0 0 0 2.6270 8.4285 1.1744 N 0 0 0 0 0 0 3.9703 9.5353 2.8474 C 0 0 0 0 0 0 3.8509 10.2284 4.0734 C 0 0 0 0 0 0 4.8129 11.1912 4.4391 C 0 0 0 0 0 0 5.8941 11.4705 3.5823 C 0 0 0 0 0 0 6.0128 10.7913 2.3558 C 0 0 0 0 0 0 5.0520 9.8287 1.9873 C 0 0 0 0 0 0 6.8159 12.3949 3.9367 F 0 0 0 0 0 0 0.1143 4.5831 5.0085 C 0 0 0 0 0 0 -0.5269 3.7517 5.5019 N 0 0 0 0 0 0 -0.1989 5.0425 2.1732 C 0 0 0 0 0 0 -1.3744 5.6234 1.6635 C 0 0 0 0 0 0 -2.2399 4.8667 0.8546 C 0 0 0 0 0 0 -1.9431 3.5141 0.5579 C 0 0 0 0 0 0 -0.7581 2.9372 1.0739 C 0 0 0 0 0 0 0.1387 3.7066 1.8633 C 0 0 0 0 0 0 1.3185 3.2148 2.3815 O 0 0 0 0 0 0 2.1077 2.3929 1.5326 C 0 0 0 0 0 0 -0.5059 1.6161 0.8108 O 0 0 0 0 0 0 -1.0838 0.7472 1.7716 C 0 0 0 0 0 0 -2.7541 2.7047 -0.2109 O 0 0 0 0 0 0 -3.9668 3.2432 -0.7149 C 0 0 0 0 0 0 0.1019 7.3970 -0.2559 H 0 0 0 0 0 0 1.6897 7.4590 -1.0125 H 0 0 0 0 0 0 1.1216 5.9600 -0.2904 H 0 0 0 0 0 0 3.0140 10.0466 4.7307 H 0 0 0 0 0 0 4.7226 11.7256 5.3735 H 0 0 0 0 0 0 6.8403 11.0129 1.6983 H 0 0 0 0 0 0 5.1448 9.3127 1.0421 H 0 0 0 0 0 0 -1.6165 6.6509 1.8939 H 0 0 0 0 0 0 -3.1330 5.3446 0.4831 H 0 0 0 0 0 0 1.8420 1.3420 1.6465 H 0 0 0 0 0 0 2.0180 2.6731 0.4816 H 0 0 0 0 0 0 3.1563 2.4941 1.8115 H 0 0 0 0 0 0 -0.8292 -0.2848 1.5318 H 0 0 0 0 0 0 -2.1714 0.8315 1.7801 H 0 0 0 0 0 0 -0.7099 0.9616 2.7742 H 0 0 0 0 0 0 -4.6280 3.5615 0.0922 H 0 0 0 0 0 0 -3.7819 4.0830 -1.3860 H 0 0 0 0 0 0 -4.4901 2.4758 -1.2852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 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 20 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 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 3 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 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 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02218349 > 29.1579 > 0.000106374 > 1 > ZINC02218349-660 $$$$ ZINC02218349 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2754 6.7594 -0.1265 C 0 0 0 0 0 0 1.8190 7.2591 1.1769 C 0 0 0 0 0 0 1.4558 6.8513 2.5040 C 0 0 0 0 0 0 0.5658 5.9378 3.1147 C 0 0 0 0 0 0 0.5471 5.8538 4.5313 C 0 0 0 0 0 0 1.4201 6.6788 5.2815 C 0 0 0 0 0 0 1.4364 6.6291 6.6453 O 0 0 0 0 0 0 2.2748 7.5603 4.7342 N 0 0 0 0 0 0 0.8800 5.9591 7.0108 H 0 0 0 0 0 0 2.2673 7.6180 3.3740 C 0 0 0 0 0 0 3.0324 8.4166 2.5253 N 0 0 0 0 0 0 2.7510 8.1809 1.2112 N 0 0 0 0 0 0 4.0255 9.3790 2.8590 C 0 0 0 0 0 0 3.9415 10.1324 4.0535 C 0 0 0 0 0 0 4.9294 11.0863 4.3690 C 0 0 0 0 0 0 6.0086 11.3010 3.4930 C 0 0 0 0 0 0 6.1005 10.5626 2.2996 C 0 0 0 0 0 0 5.1139 9.6079 1.9830 C 0 0 0 0 0 0 6.9559 12.2181 3.7967 F 0 0 0 0 0 0 -0.3549 4.9226 5.2012 C 0 0 0 0 0 0 -1.0681 4.1885 5.7390 N 0 0 0 0 0 0 -0.3048 5.1077 2.2618 C 0 0 0 0 0 0 -1.5841 5.5769 1.9058 C 0 0 0 0 0 0 -2.4305 4.8092 1.0875 C 0 0 0 0 0 0 -2.0127 3.5415 0.6185 C 0 0 0 0 0 0 -0.7315 3.0638 0.9808 C 0 0 0 0 0 0 0.1357 3.8530 1.7832 C 0 0 0 0 0 0 1.3968 3.4450 2.1634 O 0 0 0 0 0 0 2.2078 2.8300 1.1715 C 0 0 0 0 0 0 -0.3475 1.8196 0.5521 O 0 0 0 0 0 0 -0.8127 0.7765 1.3929 C 0 0 0 0 0 0 -2.7904 2.7261 -0.1777 O 0 0 0 0 0 0 -4.0858 3.1748 -0.5461 C 0 0 0 0 0 0 0.1994 6.9190 -0.1925 H 0 0 0 0 0 0 1.7336 7.2674 -0.9760 H 0 0 0 0 0 0 1.4604 5.6922 -0.2464 H 0 0 0 0 0 0 3.1193 9.9905 4.7391 H 0 0 0 0 0 0 4.8609 11.6559 5.2837 H 0 0 0 0 0 0 6.9291 10.7310 1.6281 H 0 0 0 0 0 0 5.1985 9.0480 1.0630 H 0 0 0 0 0 0 -1.9192 6.5395 2.2640 H 0 0 0 0 0 0 -3.4003 5.2130 0.8409 H 0 0 0 0 0 0 2.0815 1.7474 1.1794 H 0 0 0 0 0 0 1.9987 3.2063 0.1687 H 0 0 0 0 0 0 3.2557 3.0367 1.3880 H 0 0 0 0 0 0 -0.4471 -0.1812 1.0230 H 0 0 0 0 0 0 -1.9025 0.7337 1.4133 H 0 0 0 0 0 0 -0.4497 0.9028 2.4141 H 0 0 0 0 0 0 -4.7182 3.3299 0.3290 H 0 0 0 0 0 0 -4.0385 4.0961 -1.1282 H 0 0 0 0 0 0 -4.5642 2.4177 -1.1674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 22 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 20 21 3 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 2 0 0 0 25 32 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 27 28 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 30 31 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 32 33 1 0 0 0 33 49 1 0 0 0 33 50 1 0 0 0 33 51 1 0 0 0 M END > ZINC02218349 > 3.14109 > 0.000106054 > 1 > ZINC02218349-661 $$$$ ZINC02219123 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.9087 13.8369 1.3579 C 0 0 0 0 0 0 -3.6073 13.4400 0.8255 N 0 0 0 0 0 0 -2.6730 14.5463 0.6319 C 0 0 0 0 0 0 -3.2940 12.1497 0.5335 C 0 0 0 0 0 0 -4.0900 11.0809 1.0100 C 0 0 0 0 0 0 -3.7659 9.7439 0.7088 C 0 0 0 0 0 0 -2.6377 9.4421 -0.0803 C 0 0 0 0 0 0 -1.8358 10.5002 -0.5578 C 0 0 0 0 0 0 -2.1612 11.8362 -0.2548 C 0 0 0 0 0 0 -2.2893 7.9874 -0.3953 C 0 0 2 0 0 0 -3.1117 7.3776 -0.0161 H 0 0 0 0 0 0 -0.9461 7.5432 0.2691 C 0 0 2 0 0 0 -0.7922 8.1963 1.1303 H 0 0 0 0 0 0 0.2955 7.7228 -0.6365 C 0 0 0 0 0 0 1.5224 7.9350 -0.1311 C 0 0 0 0 0 0 0.0844 7.6839 -2.0120 N 0 0 0 0 0 0 -1.1702 7.6414 -2.5981 C 0 0 0 0 0 0 -2.2453 7.7575 -1.8275 N 0 0 0 0 0 0 -3.3428 7.6896 -2.6155 N 0 0 0 0 0 0 -2.8080 7.5365 -3.8284 C 0 0 0 0 0 0 -1.4393 7.4988 -3.8831 N 0 0 0 0 0 0 -1.1083 6.1501 0.9101 C 0 0 0 0 0 0 -1.8858 6.0120 1.8524 O 0 0 0 0 0 0 -0.3783 5.1580 0.3744 N 0 0 0 0 0 0 -0.3083 3.7763 0.6893 C 0 0 0 0 0 0 -0.9526 3.1758 1.7975 C 0 0 0 0 0 0 -0.8202 1.7944 2.0285 C 0 0 0 0 0 0 -0.0445 1.0068 1.1596 C 0 0 0 0 0 0 0.6019 1.5996 0.0587 C 0 0 0 0 0 0 0.4761 2.9902 -0.1852 C 0 0 0 0 0 0 1.0809 3.6445 -1.2414 O 0 0 0 0 0 0 1.8287 2.8726 -2.1696 C 0 0 0 0 0 0 -5.7149 13.3241 0.8314 H 0 0 0 0 0 0 -4.9780 13.5904 2.4181 H 0 0 0 0 0 0 -5.0878 14.9071 1.2484 H 0 0 0 0 0 0 -2.6101 14.8112 -0.4242 H 0 0 0 0 0 0 -2.9723 15.4371 1.1854 H 0 0 0 0 0 0 -1.6753 14.2758 0.9801 H 0 0 0 0 0 0 -4.9574 11.2654 1.6242 H 0 0 0 0 0 0 -4.3913 8.9504 1.0916 H 0 0 0 0 0 0 -0.9649 10.2950 -1.1622 H 0 0 0 0 0 0 -1.5277 12.6148 -0.6497 H 0 0 0 0 0 0 1.6855 7.9776 0.9375 H 0 0 0 0 0 0 2.3871 8.0736 -0.7646 H 0 0 0 0 0 0 0.8622 7.7104 -2.6552 H 0 0 0 0 0 0 -3.4277 7.4489 -4.7093 H 0 0 0 0 0 0 0.2035 5.4223 -0.4088 H 0 0 0 0 0 0 -1.5513 3.7505 2.4870 H 0 0 0 0 0 0 -1.3155 1.3416 2.8754 H 0 0 0 0 0 0 0.0561 -0.0539 1.3388 H 0 0 0 0 0 0 1.1901 0.9630 -0.5836 H 0 0 0 0 0 0 2.6822 2.3907 -1.6909 H 0 0 0 0 0 0 1.2078 2.1158 -2.6511 H 0 0 0 0 0 0 2.2157 3.5261 -2.9513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02219123 > 10_S_18_7_12_11 > 12_R_22_14_10_13 > 19.0342 > 9.69949e-05 > 1 > 10_S_18_7_12_11 > 12_R_22_14_10_13 > 10_S_18_7_12_11 > 12_R_22_14_10_13 > ZINC02219123-662 $$$$ ZINC02221734 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.2240 0.1719 0.6741 C 0 0 0 0 0 0 0.0903 1.6297 0.3055 C 0 0 0 0 0 0 -0.4929 1.9678 -1.0931 C 0 0 0 0 0 0 -0.8436 3.4172 -1.2136 C 0 0 0 0 0 0 -0.8355 4.2630 -0.1240 C 0 0 0 0 0 0 -1.3036 5.9358 -0.4989 S 0 0 0 0 0 0 -1.5208 5.4781 -2.1770 C 0 0 0 0 0 0 -1.2392 4.1365 -2.3696 C 0 0 0 0 0 0 -1.4349 3.8066 -3.7724 C 0 0 0 0 0 0 -1.2306 2.6071 -4.2017 N 0 0 0 0 0 0 -1.5440 2.8334 -5.5264 C 0 0 0 0 0 0 -1.9125 4.0914 -5.8702 N 0 0 0 0 0 0 -1.8217 4.7027 -4.6570 N 0 0 0 0 0 0 -2.0821 6.0221 -4.3816 C 0 0 0 0 0 0 -1.9252 6.4235 -3.0985 N 0 0 0 0 0 0 -1.4801 1.7325 -6.5590 C 0 0 0 0 0 0 -1.1345 0.5837 -6.2850 O 0 0 0 0 0 0 -1.8314 2.1162 -7.7907 N 0 0 0 0 0 0 -1.8551 1.2474 -8.9583 C 0 0 0 0 0 0 -2.3118 2.0153 -10.2065 C 0 0 0 0 0 0 -2.3438 1.1301 -11.4370 C 0 0 0 0 0 0 -1.1999 1.0105 -12.2542 C 0 0 0 0 0 0 -1.2287 0.1840 -13.3943 C 0 0 0 0 0 0 -2.4001 -0.5260 -13.7211 C 0 0 0 0 0 0 -3.5431 -0.4098 -12.9067 C 0 0 0 0 0 0 -3.5155 0.4164 -11.7664 C 0 0 0 0 0 0 -0.4472 3.8318 1.2509 C 0 0 0 0 0 0 -0.5667 2.4058 1.3186 O 0 0 0 0 0 0 1.6152 1.8511 0.3558 C 0 0 0 0 0 0 0.1698 -0.0792 1.6594 H 0 0 0 0 0 0 -1.2997 -0.0056 0.7005 H 0 0 0 0 0 0 0.2094 -0.5235 -0.0453 H 0 0 0 0 0 0 0.1958 1.6634 -1.8823 H 0 0 0 0 0 0 -1.4017 1.3888 -1.2614 H 0 0 0 0 0 0 -2.3958 6.6979 -5.1634 H 0 0 0 0 0 0 -2.0917 3.0896 -7.8694 H 0 0 0 0 0 0 -0.8593 0.8289 -9.1166 H 0 0 0 0 0 0 -2.5237 0.4056 -8.7681 H 0 0 0 0 0 0 -3.3059 2.4361 -10.0490 H 0 0 0 0 0 0 -1.6465 2.8589 -10.3962 H 0 0 0 0 0 0 -0.2953 1.5490 -12.0103 H 0 0 0 0 0 0 -0.3512 0.0934 -14.0181 H 0 0 0 0 0 0 -2.4215 -1.1607 -14.5952 H 0 0 0 0 0 0 -4.4413 -0.9560 -13.1564 H 0 0 0 0 0 0 -4.3969 0.4967 -11.1462 H 0 0 0 0 0 0 0.5681 4.1515 1.4856 H 0 0 0 0 0 0 -1.1070 4.2799 1.9940 H 0 0 0 0 0 0 2.1332 1.1658 -0.3158 H 0 0 0 0 0 0 1.8911 2.8612 0.0534 H 0 0 0 0 0 0 2.0045 1.6854 1.3606 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 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 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 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 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02221734 > 58.4679 > 7.7261e-05 > 1 > ZINC02221734-663 $$$$ ZINC02221986 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.9657 -8.2288 -3.5582 C 0 0 0 0 0 0 -2.0382 -8.0665 -2.3491 C 0 0 0 0 0 0 -1.7617 -6.6587 -2.0951 N 0 0 0 0 0 0 -0.9782 -6.2237 -1.0930 C 0 0 0 0 0 0 -0.4436 -7.0191 -0.3205 O 0 0 0 0 0 0 -0.8332 -4.7703 -1.0128 C 0 0 0 0 0 0 -0.0490 -4.2239 -0.0561 C 0 0 0 0 0 0 0.1532 -2.7956 0.1544 C 0 0 0 0 0 0 -0.8629 -1.9387 0.3826 C 0 0 0 0 0 0 -0.6688 -0.5717 0.5726 N 0 0 0 0 0 0 0.5254 -0.0773 0.5242 C 0 0 0 0 0 0 0.8022 1.3373 0.7076 C 0 0 0 0 0 0 2.0556 1.8282 0.6541 C 0 0 0 0 0 0 3.1811 0.9585 0.4104 C 0 0 0 0 0 0 2.9592 -0.3545 0.2362 C 0 0 0 0 0 0 1.6594 -0.9189 0.2831 N 0 0 0 0 0 0 1.5226 -2.2713 0.0932 C 0 0 0 0 0 0 2.4878 -3.0131 -0.1209 O 0 0 0 0 0 0 -2.1690 -2.3774 0.4623 O 0 0 0 0 0 0 -3.2092 -1.4883 0.5869 C 0 0 0 0 0 0 -3.6850 -1.1304 1.8642 C 0 0 0 0 0 0 -4.7632 -0.2307 1.9931 C 0 0 0 0 0 0 -5.3710 0.3033 0.8379 C 0 0 0 0 0 0 -4.9022 -0.0576 -0.4422 C 0 0 0 0 0 0 -3.8235 -0.9571 -0.5647 C 0 0 0 0 0 0 -5.5606 0.5126 -1.6813 C 0 0 0 0 0 0 -5.2720 0.1544 3.3667 C 0 0 0 0 0 0 -1.5289 -3.9707 -1.9710 C 0 0 0 0 0 0 -2.0868 -3.3636 -2.7853 N 0 0 0 0 0 0 -3.9230 -7.7320 -3.3959 H 0 0 0 0 0 0 -2.5178 -7.8158 -4.4628 H 0 0 0 0 0 0 -3.1712 -9.2832 -3.7460 H 0 0 0 0 0 0 -1.0995 -8.5964 -2.5227 H 0 0 0 0 0 0 -2.4947 -8.5136 -1.4638 H 0 0 0 0 0 0 -2.1929 -5.9886 -2.7161 H 0 0 0 0 0 0 0.4695 -4.8852 0.6249 H 0 0 0 0 0 0 -0.0045 2.0315 0.8919 H 0 0 0 0 0 0 2.2207 2.8869 0.7949 H 0 0 0 0 0 0 4.1861 1.3563 0.3683 H 0 0 0 0 0 0 3.7727 -1.0436 0.0509 H 0 0 0 0 0 0 -3.2131 -1.5490 2.7406 H 0 0 0 0 0 0 -6.2009 0.9890 0.9332 H 0 0 0 0 0 0 -3.4587 -1.2441 -1.5404 H 0 0 0 0 0 0 -6.4366 -0.0793 -1.9472 H 0 0 0 0 0 0 -5.8775 1.5421 -1.5127 H 0 0 0 0 0 0 -4.8728 0.5065 -2.5275 H 0 0 0 0 0 0 -6.0672 -0.5240 3.6764 H 0 0 0 0 0 0 -4.4719 0.1072 4.1060 H 0 0 0 0 0 0 -5.6674 1.1704 3.3642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 3 0 0 0 M END > ZINC02221986 > 36.5816 > 0.000145697 > 1 > ZINC02221986-664 $$$$ ZINC02223606 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -5.3404 3.6519 7.9494 C 0 0 0 0 0 0 -4.2748 3.6927 6.8738 C 0 0 0 0 0 0 -3.3973 4.7920 6.7897 C 0 0 0 0 0 0 -2.4049 4.8373 5.7889 C 0 0 0 0 0 0 -2.2844 3.7793 4.8627 C 0 0 0 0 0 0 -3.1702 2.6705 4.9467 C 0 0 0 0 0 0 -4.1615 2.6341 5.9507 C 0 0 0 0 0 0 -3.0395 1.5546 3.9729 C 0 0 0 0 0 0 -3.8137 0.5969 3.9314 O 0 0 0 0 0 0 -1.9195 1.7081 3.0412 C 0 0 0 0 0 0 -1.1664 2.8014 3.0318 C 0 0 0 0 0 0 -1.3055 3.8608 3.8912 O 0 0 0 0 0 0 -0.2315 2.7164 1.9366 C 0 0 0 0 0 0 0.6217 3.5373 1.6064 O 0 0 0 0 0 0 -0.4957 1.5517 1.2995 N 0 0 0 0 0 0 -1.5440 0.7490 1.9485 C 0 0 1 0 0 0 -2.3870 0.6238 1.2670 H 0 0 0 0 0 0 -1.0683 -0.6055 2.4735 C 0 0 0 0 0 0 0.2668 -0.8092 2.8949 C 0 0 0 0 0 0 0.6741 -2.0670 3.3796 C 0 0 0 0 0 0 -0.2490 -3.1266 3.4554 C 0 0 0 0 0 0 -1.5814 -2.9281 3.0512 C 0 0 0 0 0 0 -1.9886 -1.6722 2.5599 C 0 0 0 0 0 0 -2.4722 -3.9552 3.1426 O 0 0 0 0 0 0 0.1390 1.0997 0.0609 C 0 0 0 0 0 0 -0.6279 1.5951 -1.1760 C 0 0 0 0 0 0 0.0154 1.1383 -2.4888 C 0 0 0 0 0 0 -0.7879 1.6106 -3.5592 O 0 0 0 0 0 0 -0.3171 1.2615 -4.8530 C 0 0 0 0 0 0 -1.5245 1.3291 -5.7924 C 0 0 0 0 0 0 0.7922 2.2276 -5.2942 C 0 0 0 0 0 0 -1.4652 6.0241 5.7039 C 0 0 0 0 0 0 -6.2458 4.1492 7.6008 H 0 0 0 0 0 0 -5.5923 2.6238 8.2113 H 0 0 0 0 0 0 -4.9987 4.1543 8.8548 H 0 0 0 0 0 0 -3.4877 5.6045 7.4963 H 0 0 0 0 0 0 -4.8343 1.7895 6.0110 H 0 0 0 0 0 0 0.9915 -0.0087 2.8522 H 0 0 0 0 0 0 1.6949 -2.2207 3.6977 H 0 0 0 0 0 0 0.0622 -4.0907 3.8310 H 0 0 0 0 0 0 -3.0141 -1.5166 2.2566 H 0 0 0 0 0 0 -3.3594 -3.7027 2.9388 H 0 0 0 0 0 0 0.1908 0.0104 0.0529 H 0 0 0 0 0 0 1.1712 1.4537 0.0281 H 0 0 0 0 0 0 -1.6572 1.2364 -1.1422 H 0 0 0 0 0 0 -0.6791 2.6849 -1.1678 H 0 0 0 0 0 0 1.0308 1.5288 -2.5603 H 0 0 0 0 0 0 0.0750 0.0492 -2.5190 H 0 0 0 0 0 0 0.0599 0.2370 -4.8559 H 0 0 0 0 0 0 -1.9525 2.3317 -5.8128 H 0 0 0 0 0 0 -1.2483 1.0604 -6.8122 H 0 0 0 0 0 0 -2.3065 0.6421 -5.4684 H 0 0 0 0 0 0 0.4472 3.2614 -5.2606 H 0 0 0 0 0 0 1.6739 2.1512 -4.6592 H 0 0 0 0 0 0 1.1107 2.0160 -6.3151 H 0 0 0 0 0 0 -1.5664 6.5158 4.7360 H 0 0 0 0 0 0 -1.6720 6.7583 6.4825 H 0 0 0 0 0 0 -0.4316 5.6944 5.8123 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 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 37 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 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 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02223606 > 16_S_15_10_18_17 > 6.2114 > 0.000108205 > 1 > 16_S_15_10_18_17 > 16_S_15_10_18_17 > ZINC02223606-665 $$$$ ZINC02224381 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.2300 -1.6796 11.7123 C 0 0 0 0 0 0 1.2246 -2.2018 10.2833 C 0 0 0 0 0 0 1.7308 -3.4108 9.9652 C 0 0 0 0 0 0 1.7191 -3.8940 8.6069 C 0 0 0 0 0 0 1.1924 -3.1176 7.6481 C 0 0 0 0 0 0 0.6460 -1.8387 7.9201 N 0 0 0 0 0 0 0.6432 -1.3316 9.2613 C 0 0 0 0 0 0 0.1467 -0.1625 9.5179 N 0 0 0 0 0 0 -0.3972 0.6095 8.4946 C 0 0 0 0 0 0 -0.4270 0.2008 7.2105 C 0 0 0 0 0 0 0.1335 -1.1126 6.8737 C 0 0 0 0 0 0 0.1423 -1.5283 5.7097 O 0 0 0 0 0 0 -0.9764 1.0125 6.1307 C 0 0 0 0 0 0 -0.5921 2.2719 5.8217 C 0 0 0 0 0 0 0.4549 2.9398 6.5279 C 0 0 0 0 0 0 1.3093 3.5109 7.0636 N 0 0 0 0 0 0 -1.2493 2.9864 4.7273 C 0 0 0 0 0 0 -2.1679 2.5239 4.0508 O 0 0 0 0 0 0 -0.7712 4.2224 4.4967 N 0 0 0 0 0 0 -1.2534 5.1266 3.4568 C 0 0 0 0 0 0 -1.0043 6.5910 3.8664 C 0 0 0 0 0 0 0.1256 7.1192 2.9698 C 0 0 0 0 0 0 0.7173 5.8933 2.2743 C 0 0 0 0 0 0 -0.4575 4.9248 2.1605 C 0 0 0 0 0 0 -0.9170 1.8292 8.8766 O 0 0 0 0 0 0 -0.8449 2.2453 10.1844 C 0 0 0 0 0 0 0.2286 3.0579 10.6032 C 0 0 0 0 0 0 0.3076 3.4908 11.9416 C 0 0 0 0 0 0 -0.6905 3.1154 12.8627 C 0 0 0 0 0 0 -1.7678 2.3094 12.4432 C 0 0 0 0 0 0 -1.8477 1.8762 11.1057 C 0 0 0 0 0 0 -2.8885 1.1046 10.7096 F 0 0 0 0 0 0 0.2115 -1.4826 12.0499 H 0 0 0 0 0 0 1.6805 -2.3960 12.3991 H 0 0 0 0 0 0 1.7951 -0.7487 11.7763 H 0 0 0 0 0 0 2.1546 -4.0353 10.7384 H 0 0 0 0 0 0 2.1270 -4.8660 8.3648 H 0 0 0 0 0 0 1.1623 -3.4423 6.6162 H 0 0 0 0 0 0 -1.7628 0.5562 5.5445 H 0 0 0 0 0 0 -0.0100 4.5692 5.0623 H 0 0 0 0 0 0 -2.3191 4.9582 3.2837 H 0 0 0 0 0 0 -0.7432 6.6830 4.9219 H 0 0 0 0 0 0 -1.9053 7.1882 3.7177 H 0 0 0 0 0 0 -0.2897 7.7969 2.2224 H 0 0 0 0 0 0 0.8769 7.6761 3.5312 H 0 0 0 0 0 0 1.1608 6.1316 1.3068 H 0 0 0 0 0 0 1.4976 5.4533 2.8972 H 0 0 0 0 0 0 -1.0781 5.2080 1.3089 H 0 0 0 0 0 0 -0.1439 3.8924 1.9978 H 0 0 0 0 0 0 0.9930 3.3425 9.8943 H 0 0 0 0 0 0 1.1342 4.1102 12.2592 H 0 0 0 0 0 0 -0.6316 3.4465 13.8895 H 0 0 0 0 0 0 -2.5372 2.0206 13.1432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 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 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 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC02224381 > 51.1674 > 6.46118e-05 > 1 > ZINC02224381-666 $$$$ ZINC02225165 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5403 -1.2484 -5.6485 C 0 0 0 0 0 0 -2.3873 -0.6018 -4.8771 C 0 0 0 0 0 0 -2.3701 -1.1162 -3.5574 O 0 0 0 0 0 0 -1.4352 -0.6869 -2.6890 C 0 0 0 0 0 0 -0.5631 0.1268 -2.9953 O 0 0 0 0 0 0 -1.5900 -1.2777 -1.3219 C 0 0 0 0 0 0 -1.9304 -2.5809 -1.1634 C 0 0 0 0 0 0 -2.1790 -3.1274 0.0670 O 0 0 0 0 0 0 -2.2528 -2.3467 1.1883 C 0 0 0 0 0 0 -1.9332 -1.0212 1.1802 C 0 0 0 0 0 0 -1.4830 -0.3113 -0.1214 C 0 0 1 0 0 0 -0.0687 0.2337 0.0061 C 0 0 0 0 0 0 1.1143 -0.4857 0.2584 C 0 0 0 0 0 0 2.3289 0.2324 0.3244 C 0 0 0 0 0 0 2.3480 1.6362 0.1388 C 0 0 0 0 0 0 1.1526 2.3456 -0.1130 C 0 0 0 0 0 0 -0.0473 1.6127 -0.1709 C 0 0 0 0 0 0 -1.3547 2.0724 -0.4023 N 0 0 0 0 0 0 -2.2156 1.0349 -0.3755 C 0 0 0 0 0 0 -3.4361 1.1042 -0.5355 O 0 0 0 0 0 0 -1.7053 3.4683 -0.6557 C 0 0 0 0 0 0 -1.5478 3.8405 -2.0722 C 0 0 0 0 0 0 -1.4057 4.1243 -3.2511 C 0 0 0 0 0 0 -2.0932 -0.1491 2.4018 C 0 0 0 0 0 0 -1.4573 0.8872 2.6023 O 0 0 0 0 0 0 -3.0222 -0.5966 3.2782 O 0 0 0 0 0 0 -3.3022 0.1578 4.4455 C 0 0 0 0 0 0 -4.3776 -0.5636 5.2617 C 0 0 0 0 0 0 -2.6583 -3.1132 2.2659 N 0 0 0 0 0 0 -2.0555 -3.6479 -2.2416 C 0 0 0 0 0 0 -4.4974 -1.0324 -5.1730 H 0 0 0 0 0 0 -3.5817 -0.8729 -6.6708 H 0 0 0 0 0 0 -3.4229 -2.3313 -5.6928 H 0 0 0 0 0 0 -2.5114 0.4819 -4.8502 H 0 0 0 0 0 0 -1.4373 -0.8128 -5.3703 H 0 0 0 0 0 0 1.0946 -1.5573 0.3959 H 0 0 0 0 0 0 3.2522 -0.2948 0.5157 H 0 0 0 0 0 0 3.2854 2.1703 0.1890 H 0 0 0 0 0 0 1.1668 3.4155 -0.2586 H 0 0 0 0 0 0 -2.7411 3.6581 -0.3702 H 0 0 0 0 0 0 -1.0874 4.1291 -0.0485 H 0 0 0 0 0 0 -1.2745 4.3586 -4.2835 H 0 0 0 0 0 0 -2.3940 0.2759 5.0385 H 0 0 0 0 0 0 -3.6455 1.1555 4.1673 H 0 0 0 0 0 0 -5.2957 -0.6780 4.6848 H 0 0 0 0 0 0 -4.0422 -1.5553 5.5651 H 0 0 0 0 0 0 -4.6186 -0.0019 6.1643 H 0 0 0 0 0 0 -3.0021 -2.6400 3.0929 H 0 0 0 0 0 0 -3.0430 -4.0328 2.1050 H 0 0 0 0 0 0 -2.0102 -4.6444 -1.8015 H 0 0 0 0 0 0 -3.0091 -3.5549 -2.7618 H 0 0 0 0 0 0 -1.2477 -3.5711 -2.9698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 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 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 3 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 28 1 0 0 0 27 43 1 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 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02225165 > 11_R_19_10_6_12 > 34.0707 > 4.81581e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC02225165-667 $$$$ ZINC02225318 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.0391 4.9679 -2.5122 C 0 0 0 0 0 0 -3.6253 3.7376 -3.3265 C 0 0 0 0 0 0 -2.4515 3.0116 -2.6990 C 0 0 0 0 0 0 -2.6712 1.9878 -1.7567 C 0 0 0 0 0 0 -1.5800 1.3178 -1.1705 C 0 0 0 0 0 0 -0.2521 1.6595 -1.5145 C 0 0 0 0 0 0 -0.0422 2.6935 -2.4561 C 0 0 0 0 0 0 -1.1320 3.3636 -3.0446 C 0 0 0 0 0 0 0.7968 1.0136 -0.9472 N 0 0 0 0 0 0 0.8124 -0.4264 -0.6967 C 0 0 0 0 0 0 1.3361 -0.7611 0.6161 N 0 0 0 0 0 0 2.2432 0.0000 1.1412 C 0 0 0 0 0 0 2.6861 1.1774 0.5592 N 0 0 0 0 0 0 3.6823 1.8498 1.1691 C 0 0 0 0 0 0 4.2444 2.7803 0.5970 O 0 0 0 0 0 0 4.0083 1.3022 2.4948 C 0 0 0 0 0 0 4.8291 1.8373 3.4480 C 0 0 0 0 0 0 5.2321 1.2575 4.7507 C 0 0 0 0 0 0 4.9161 0.0548 5.4201 C 0 0 0 0 0 0 5.4916 -0.2177 6.6830 C 0 0 0 0 0 0 6.3861 0.7237 7.2661 C 0 0 0 0 0 0 6.7034 1.9240 6.5971 C 0 0 0 0 0 0 6.1083 2.1496 5.3469 C 0 0 0 0 0 0 6.2577 3.2476 4.5133 N 0 0 0 0 0 0 5.4999 3.1540 3.4163 C 0 0 0 0 0 0 5.3771 4.0993 2.6483 O 0 0 0 0 0 0 5.1343 -1.4102 7.2731 O 0 0 0 0 0 0 5.6829 -1.7291 8.5436 C 0 0 0 0 0 0 5.1331 -3.0892 8.9765 C 0 0 0 0 0 0 3.1399 -0.2276 2.6701 S 0 0 0 0 0 0 2.0996 1.6441 -0.7096 C 0 0 0 0 0 0 -4.8832 5.4778 -2.9767 H 0 0 0 0 0 0 -4.3334 4.6882 -1.5002 H 0 0 0 0 0 0 -3.2187 5.6820 -2.4353 H 0 0 0 0 0 0 -3.3634 4.0346 -4.3430 H 0 0 0 0 0 0 -4.4674 3.0503 -3.4171 H 0 0 0 0 0 0 -3.6772 1.7164 -1.4724 H 0 0 0 0 0 0 -1.7778 0.5538 -0.4339 H 0 0 0 0 0 0 0.9572 2.9775 -2.7494 H 0 0 0 0 0 0 -0.9485 4.1500 -3.7620 H 0 0 0 0 0 0 -0.1816 -0.8591 -0.8067 H 0 0 0 0 0 0 1.4214 -0.9061 -1.4650 H 0 0 0 0 0 0 4.2460 -0.6783 5.0057 H 0 0 0 0 0 0 6.8423 0.5471 8.2279 H 0 0 0 0 0 0 7.3809 2.6411 7.0372 H 0 0 0 0 0 0 6.7964 4.0651 4.7493 H 0 0 0 0 0 0 6.7717 -1.7748 8.4883 H 0 0 0 0 0 0 5.4074 -0.9716 9.2791 H 0 0 0 0 0 0 5.4044 -3.8651 8.2604 H 0 0 0 0 0 0 5.5273 -3.3785 9.9507 H 0 0 0 0 0 0 4.0455 -3.0650 9.0479 H 0 0 0 0 0 0 2.7796 1.4181 -1.5323 H 0 0 0 0 0 0 1.9870 2.7298 -0.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 12 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 2 0 0 0 16 30 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02225318 > 2.41941 > 9.05987e-05 > 1 > ZINC02225318-668 $$$$ ZINC02226763 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -5.0265 1.2610 -3.6328 C 0 0 0 0 0 0 -4.4214 2.3618 -2.7888 C 0 0 0 0 0 0 -4.9979 3.5826 -2.7266 N 0 0 0 0 0 0 -4.3789 4.5324 -1.9385 C 0 0 0 0 0 0 -3.2246 4.4244 -1.1801 C 0 0 0 0 0 0 -2.8363 5.5926 -0.4729 C 0 0 0 0 0 0 -3.7491 6.6034 -0.7217 C 0 0 0 0 0 0 -5.0750 6.1342 -1.8085 S 0 0 0 0 0 0 -3.6585 7.9766 -0.1418 C 0 0 0 0 0 0 -2.6933 8.0273 1.0581 C 0 0 0 0 0 0 -1.3916 7.2466 0.7802 C 0 0 0 0 0 0 -1.6510 5.7643 0.4354 C 0 0 0 0 0 0 -2.6932 3.0746 -1.3101 C 0 0 0 0 0 0 -3.2760 2.1592 -2.0581 N 0 0 0 0 0 0 -2.5502 1.0106 -1.9688 N 0 0 0 0 0 0 -1.5672 1.4202 -1.1371 C 0 0 0 0 0 0 -1.6218 2.7231 -0.6803 N 0 0 0 0 0 0 -0.4423 0.4981 -0.7415 C 0 0 0 0 0 0 0.4850 0.3102 -1.5316 O 0 0 0 0 0 0 -0.5284 -0.1118 0.4687 N 0 0 0 0 0 0 -1.6939 -0.0206 1.3650 C 0 0 0 0 0 0 -2.7826 -1.0333 0.9736 C 0 0 0 0 0 0 -2.4366 -2.2982 1.4960 O 0 0 0 0 0 0 0.5825 -0.9260 0.9862 C 0 0 0 0 0 0 1.8883 -0.1648 1.1836 C 0 0 0 0 0 0 3.1039 -0.7129 0.7224 C 0 0 0 0 0 0 4.3127 -0.0144 0.9085 C 0 0 0 0 0 0 4.3130 1.2338 1.5602 C 0 0 0 0 0 0 3.1035 1.7831 2.0269 C 0 0 0 0 0 0 1.8945 1.0852 1.8411 C 0 0 0 0 0 0 -5.3051 0.4158 -3.0039 H 0 0 0 0 0 0 -5.9156 1.6134 -4.1557 H 0 0 0 0 0 0 -4.3036 0.9168 -4.3724 H 0 0 0 0 0 0 -3.3109 8.6614 -0.9161 H 0 0 0 0 0 0 -4.6470 8.3267 0.1577 H 0 0 0 0 0 0 -2.4758 9.0628 1.3216 H 0 0 0 0 0 0 -3.1826 7.5853 1.9271 H 0 0 0 0 0 0 -0.8862 7.7183 -0.0636 H 0 0 0 0 0 0 -0.7062 7.3201 1.6250 H 0 0 0 0 0 0 -1.8251 5.2066 1.3560 H 0 0 0 0 0 0 -0.7564 5.3301 -0.0130 H 0 0 0 0 0 0 -1.4053 -0.1573 2.4083 H 0 0 0 0 0 0 -2.1110 0.9863 1.3444 H 0 0 0 0 0 0 -3.7375 -0.7343 1.4085 H 0 0 0 0 0 0 -2.9282 -1.0911 -0.1063 H 0 0 0 0 0 0 -3.1072 -2.9247 1.2628 H 0 0 0 0 0 0 0.3250 -1.4088 1.9295 H 0 0 0 0 0 0 0.7478 -1.7456 0.2847 H 0 0 0 0 0 0 3.1141 -1.6672 0.2158 H 0 0 0 0 0 0 5.2396 -0.4356 0.5473 H 0 0 0 0 0 0 5.2404 1.7700 1.7001 H 0 0 0 0 0 0 3.1029 2.7409 2.5264 H 0 0 0 0 0 0 0.9724 1.5150 2.2043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 14 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02226763 > 81.3086 > 0.000112563 > 1 > ZINC02226763-669 $$$$ ZINC02230859 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -8.5201 -4.4931 -2.8726 C 0 0 0 0 0 0 -8.2536 -5.8877 -2.8890 O 0 0 0 0 0 0 -7.1930 -6.3533 -2.1436 C 0 0 0 0 0 0 -6.9092 -7.7304 -2.2235 C 0 0 0 0 0 0 -5.8361 -8.2941 -1.5063 C 0 0 0 0 0 0 -5.0251 -7.4780 -0.6835 C 0 0 0 0 0 0 -5.3150 -6.1012 -0.5920 C 0 0 0 0 0 0 -6.3832 -5.5395 -1.3152 C 0 0 0 0 0 0 -3.9015 -7.9401 0.0519 N 0 0 0 0 0 0 -3.3890 -9.1748 0.1889 C 0 0 0 0 0 0 -3.8988 -10.2016 -0.2528 O 0 0 0 0 0 0 -2.0788 -9.2710 0.9752 C 0 0 0 0 0 0 -0.6212 -8.7737 -0.0041 S 0 0 0 0 0 0 -0.0485 -7.2413 0.8103 C 0 0 1 0 0 0 0.1000 -7.4295 1.8740 H 0 0 0 0 0 0 1.2430 -6.7083 0.1757 C 0 0 0 0 0 0 0.8538 -5.3180 -0.3060 C 0 0 0 0 0 0 1.6571 -4.5777 -0.8713 O 0 0 0 0 0 0 -0.4287 -5.0445 -0.0218 N 0 0 0 0 0 0 -0.9987 -6.0614 0.6398 C 0 0 0 0 0 0 -2.1457 -6.0901 1.0918 O 0 0 0 0 0 0 -1.1138 -3.8454 -0.3925 C 0 0 0 0 0 0 -0.5715 -2.5762 -0.0826 C 0 0 0 0 0 0 -1.2606 -1.4015 -0.4405 C 0 0 0 0 0 0 -2.4957 -1.4756 -1.1109 C 0 0 0 0 0 0 -3.0563 -2.7435 -1.4116 C 0 0 0 0 0 0 -2.3552 -3.9144 -1.0698 C 0 0 0 0 0 0 -4.2755 -2.8586 -2.0405 O 0 0 0 0 0 0 -5.0535 -1.6671 -2.0373 C 0 0 0 0 0 0 -4.1680 -0.4727 -2.4258 C 0 0 0 0 0 0 -3.1397 -0.3094 -1.4556 O 0 0 0 0 0 0 -8.7866 -4.1506 -1.8719 H 0 0 0 0 0 0 -7.6662 -3.9197 -3.2364 H 0 0 0 0 0 0 -9.3638 -4.2805 -3.5291 H 0 0 0 0 0 0 -7.5193 -8.3628 -2.8512 H 0 0 0 0 0 0 -5.6557 -9.3523 -1.6148 H 0 0 0 0 0 0 -4.7127 -5.4547 0.0304 H 0 0 0 0 0 0 -6.5543 -4.4788 -1.2188 H 0 0 0 0 0 0 -3.3730 -7.2085 0.5224 H 0 0 0 0 0 0 -1.9406 -10.3089 1.2803 H 0 0 0 0 0 0 -2.1470 -8.6895 1.8946 H 0 0 0 0 0 0 2.0554 -6.6384 0.8991 H 0 0 0 0 0 0 1.5813 -7.3081 -0.6696 H 0 0 0 0 0 0 0.3783 -2.4916 0.4266 H 0 0 0 0 0 0 -0.8368 -0.4360 -0.2076 H 0 0 0 0 0 0 -2.7898 -4.8689 -1.3278 H 0 0 0 0 0 0 -5.8734 -1.7802 -2.7467 H 0 0 0 0 0 0 -5.4966 -1.5175 -1.0516 H 0 0 0 0 0 0 -4.7600 0.4415 -2.4703 H 0 0 0 0 0 0 -3.7269 -0.6212 -3.4126 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 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02230859 > 14_S_13_20_16_15 > 32.7925 > 0.000148564 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC02230859-670 $$$$ ZINC02231896 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.2314 3.7000 10.6095 C 0 0 0 0 0 0 -4.2016 3.7498 9.4998 C 0 0 0 0 0 0 -3.3267 4.8499 9.3945 C 0 0 0 0 0 0 -2.3714 4.8985 8.3613 C 0 0 0 0 0 0 -2.2800 3.8517 7.4237 C 0 0 0 0 0 0 -3.1619 2.7418 7.5275 C 0 0 0 0 0 0 -4.1192 2.6980 8.5645 C 0 0 0 0 0 0 -3.0624 1.6352 6.5390 C 0 0 0 0 0 0 -3.8373 0.6781 6.5157 O 0 0 0 0 0 0 -1.9743 1.8014 5.5718 C 0 0 0 0 0 0 -1.2224 2.8959 5.5489 C 0 0 0 0 0 0 -1.3329 3.9467 6.4240 O 0 0 0 0 0 0 -0.3194 2.8194 4.4263 C 0 0 0 0 0 0 0.5258 3.6418 4.0794 O 0 0 0 0 0 0 -0.6003 1.6588 3.7892 N 0 0 0 0 0 0 -1.6308 0.8518 4.4607 C 0 0 1 0 0 0 -2.4935 0.7309 3.8036 H 0 0 0 0 0 0 -1.1354 -0.5044 4.9596 C 0 0 0 0 0 0 0.1908 -0.6841 5.4145 C 0 0 0 0 0 0 0.6197 -1.9426 5.8768 C 0 0 0 0 0 0 -0.2703 -3.0375 5.8971 C 0 0 0 0 0 0 -1.5959 -2.8563 5.4506 C 0 0 0 0 0 0 -2.0249 -1.5984 4.9865 C 0 0 0 0 0 0 0.1861 -4.3999 6.4004 C 0 0 0 0 0 0 1.3123 -4.9739 5.5278 C 0 0 0 0 0 0 0.5858 -4.3464 7.8824 C 0 0 0 0 0 0 0.0090 1.2089 2.5371 C 0 0 0 0 0 0 -0.8050 1.6730 1.3183 C 0 0 0 0 0 0 -0.1814 1.2250 -0.0084 C 0 0 0 0 0 0 -1.0080 1.6537 -1.0687 O 0 0 0 0 0 0 -6.1605 4.1668 10.2817 H 0 0 0 0 0 0 -5.4468 2.6699 10.8951 H 0 0 0 0 0 0 -4.8759 4.2263 11.4958 H 0 0 0 0 0 0 -3.3844 5.6625 10.1044 H 0 0 0 0 0 0 -1.7042 5.7449 8.2845 H 0 0 0 0 0 0 -4.7898 1.8528 8.6400 H 0 0 0 0 0 0 0.8920 0.1377 5.4160 H 0 0 0 0 0 0 1.6367 -2.0637 6.2203 H 0 0 0 0 0 0 -2.2951 -3.6797 5.4661 H 0 0 0 0 0 0 -3.0483 -1.4754 4.6609 H 0 0 0 0 0 0 -0.6609 -5.0833 6.3213 H 0 0 0 0 0 0 1.5939 -5.9741 5.8577 H 0 0 0 0 0 0 0.9976 -5.0476 4.4863 H 0 0 0 0 0 0 2.2064 -4.3513 5.5605 H 0 0 0 0 0 0 -0.2393 -3.9795 8.4940 H 0 0 0 0 0 0 0.8552 -5.3355 8.2531 H 0 0 0 0 0 0 1.4385 -3.6878 8.0477 H 0 0 0 0 0 0 0.0860 0.1211 2.5399 H 0 0 0 0 0 0 1.0312 1.5861 2.4709 H 0 0 0 0 0 0 -0.8890 2.7612 1.3257 H 0 0 0 0 0 0 -1.8219 1.2841 1.3869 H 0 0 0 0 0 0 -0.0830 0.1388 -0.0426 H 0 0 0 0 0 0 0.8161 1.6510 -0.1278 H 0 0 0 0 0 0 -0.6093 1.4093 -1.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 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 27 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 24 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02231896 > 16_S_15_10_18_17 > 16.1185 > 5.17968e-05 > 1 > 16_S_15_10_18_17 > 16_S_15_10_18_17 > ZINC02231896-671 $$$$ ZINC02233404 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.7438 -3.3651 -3.3796 C 0 0 0 0 0 0 -3.5585 -3.6329 -1.9556 N 0 0 0 0 0 0 -4.4059 -4.4765 -1.3109 C 0 0 0 0 0 0 -5.3456 -5.0532 -1.8601 O 0 0 0 0 0 0 -4.1260 -4.6602 0.1554 C 0 0 0 0 0 0 -4.9546 -5.4824 0.9510 C 0 0 0 0 0 0 -4.6951 -5.6306 2.3268 C 0 0 0 0 0 0 -3.6101 -4.9529 2.9133 C 0 0 0 0 0 0 -2.7797 -4.1327 2.1247 C 0 0 0 0 0 0 -3.0240 -3.9880 0.7386 C 0 0 0 0 0 0 -2.1743 -3.1353 -0.1274 C 0 0 0 0 0 0 -2.4778 -2.9889 -1.3781 N 0 0 0 0 0 0 -0.9844 -2.4058 0.3374 C 0 0 0 0 0 0 0.1017 -3.1255 0.8762 C 0 0 0 0 0 0 1.2411 -2.4211 1.3130 C 0 0 0 0 0 0 1.2889 -1.0144 1.2122 C 0 0 0 0 0 0 0.2007 -0.3096 0.6458 C 0 0 0 0 0 0 -0.9462 -1.0028 0.2087 C 0 0 0 0 0 0 0.3208 1.0197 0.5283 N 0 0 0 0 0 0 0.1392 1.9460 -0.8944 S 0 0 0 0 0 0 1.1695 2.9874 -0.8117 O 0 0 0 0 0 0 0.0841 0.9998 -2.0152 O 0 0 0 0 0 0 -1.4953 2.7062 -0.6699 C 0 0 0 0 0 0 2.3834 -0.3426 1.6334 N 0 0 0 0 0 0 3.6808 -0.5136 0.9850 C 0 0 0 0 0 0 4.3109 0.8505 0.6619 C 0 0 0 0 0 0 4.4000 1.7283 1.9194 C 0 0 0 0 0 0 3.0136 1.8656 2.5664 C 0 0 0 0 0 0 2.3878 0.4861 2.8390 C 0 0 0 0 0 0 -4.7333 -2.9445 -3.5641 H 0 0 0 0 0 0 -3.0053 -2.6602 -3.7644 H 0 0 0 0 0 0 -3.6561 -4.2876 -3.9552 H 0 0 0 0 0 0 -5.7941 -5.9968 0.5035 H 0 0 0 0 0 0 -5.3331 -6.2595 2.9314 H 0 0 0 0 0 0 -3.4161 -5.0606 3.9708 H 0 0 0 0 0 0 -1.9593 -3.6157 2.5997 H 0 0 0 0 0 0 0.0693 -4.2033 0.9507 H 0 0 0 0 0 0 2.0782 -2.9608 1.7303 H 0 0 0 0 0 0 -1.7758 -0.4727 -0.2346 H 0 0 0 0 0 0 1.2364 1.2129 0.9241 H 0 0 0 0 0 0 -1.4885 3.2972 0.2427 H 0 0 0 0 0 0 -1.6896 3.3485 -1.5264 H 0 0 0 0 0 0 -2.2486 1.9248 -0.6166 H 0 0 0 0 0 0 4.3364 -1.0855 1.6433 H 0 0 0 0 0 0 3.5716 -1.0948 0.0674 H 0 0 0 0 0 0 3.7139 1.3573 -0.0986 H 0 0 0 0 0 0 5.3025 0.7103 0.2303 H 0 0 0 0 0 0 4.7974 2.7115 1.6656 H 0 0 0 0 0 0 5.0955 1.2812 2.6304 H 0 0 0 0 0 0 2.3651 2.4493 1.9120 H 0 0 0 0 0 0 3.0904 2.4287 3.4973 H 0 0 0 0 0 0 1.3741 0.6032 3.2265 H 0 0 0 0 0 0 2.9556 -0.0315 3.6139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 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 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 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 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02233404 > -25.5984 > 6.43539e-05 > 1 > ZINC02233404-672 $$$$ ZINC02235315 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.5146 8.2890 7.0818 C 0 0 0 0 0 0 -4.4413 7.3697 6.0051 O 0 0 0 0 0 0 -3.2839 6.5549 6.0570 C 0 0 0 0 0 0 -3.3107 5.5972 4.8619 C 0 0 0 0 0 0 -2.0791 4.6809 4.8142 C 0 0 0 0 0 0 -2.1292 3.7709 3.6825 N 0 0 0 0 0 0 -1.6919 4.0332 2.3789 C 0 0 0 0 0 0 -1.8941 2.9544 1.5467 C 0 0 0 0 0 0 -2.4647 1.9674 2.3992 C 0 0 0 0 0 0 -2.6195 2.4695 3.7147 C 0 0 0 0 0 0 -3.1361 1.7772 4.7691 N 0 0 0 0 0 0 -3.5106 0.5118 4.4576 C 0 0 0 0 0 0 -4.0664 -0.3057 5.4637 C 0 0 0 0 0 0 -4.4678 -1.6265 5.1927 C 0 0 0 0 0 0 -4.3155 -2.1494 3.8977 C 0 0 0 0 0 0 -3.7630 -1.3483 2.8821 C 0 0 0 0 0 0 -3.3553 -0.0221 3.1353 C 0 0 0 0 0 0 -2.8272 0.7072 2.1184 N 0 0 0 0 0 0 -1.5086 2.7072 -0.1615 S 0 0 0 0 0 0 -0.9457 3.9634 -0.6903 O 0 0 0 0 0 0 -2.6684 2.0905 -0.8268 O 0 0 0 0 0 0 -0.1838 1.5052 -0.0989 C 0 0 0 0 0 0 1.1451 1.9419 0.0593 C 0 0 0 0 0 0 2.1884 0.9975 0.1402 C 0 0 0 0 0 0 1.9052 -0.3910 0.0685 C 0 0 0 0 0 0 0.5671 -0.8098 -0.0853 C 0 0 0 0 0 0 -0.4779 0.1310 -0.1694 C 0 0 0 0 0 0 2.8599 -1.3806 0.1418 O 0 0 0 0 0 0 4.2212 -0.9930 0.2581 C 0 0 0 0 0 0 -1.1277 5.2552 2.0052 N 0 0 0 0 0 0 -4.5491 7.7718 8.0416 H 0 0 0 0 0 0 -3.6616 8.9689 7.0803 H 0 0 0 0 0 0 -5.4209 8.8878 6.9908 H 0 0 0 0 0 0 -3.2625 5.9907 6.9910 H 0 0 0 0 0 0 -2.3874 7.1763 6.0229 H 0 0 0 0 0 0 -3.3759 6.1740 3.9385 H 0 0 0 0 0 0 -4.2157 4.9898 4.9093 H 0 0 0 0 0 0 -2.0101 4.0931 5.7304 H 0 0 0 0 0 0 -1.1624 5.2677 4.7522 H 0 0 0 0 0 0 -4.1865 0.0913 6.4609 H 0 0 0 0 0 0 -4.8925 -2.2351 5.9782 H 0 0 0 0 0 0 -4.6227 -3.1624 3.6804 H 0 0 0 0 0 0 -3.6507 -1.7544 1.8874 H 0 0 0 0 0 0 1.3565 3.0003 0.1123 H 0 0 0 0 0 0 3.1965 1.3644 0.2568 H 0 0 0 0 0 0 0.3417 -1.8649 -0.1398 H 0 0 0 0 0 0 -1.5033 -0.1917 -0.2837 H 0 0 0 0 0 0 4.5397 -0.3934 -0.5957 H 0 0 0 0 0 0 4.3999 -0.4363 1.1789 H 0 0 0 0 0 0 4.8476 -1.8846 0.2859 H 0 0 0 0 0 0 -0.9020 5.4105 1.0233 H 0 0 0 0 0 0 -1.0634 6.0885 2.5713 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 10 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 19 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02235315 > 94.0627 > 8.9612e-05 > 1 > ZINC02235315-673 $$$$ ZINC02236918 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.0459 6.7158 4.3674 C 0 0 0 0 0 0 2.0442 7.3099 2.9469 C 0 0 1 0 0 0 1.1568 6.9430 2.4291 H 0 0 0 0 0 0 1.9208 8.8575 3.0500 C 0 0 0 0 0 0 2.6084 9.6412 1.9152 C 0 0 0 0 0 0 4.0855 9.2379 1.7968 C 0 0 0 0 0 0 4.1988 7.7594 1.6671 C 0 0 0 0 0 0 3.2533 6.8691 2.1500 C 0 0 0 0 0 0 3.5942 5.5553 1.7129 C 0 0 0 0 0 0 2.9812 4.2332 1.7942 C 0 0 0 0 0 0 1.8259 4.0679 2.3482 N 0 0 0 0 0 0 1.7241 2.7051 2.1519 C 0 0 0 0 0 0 2.7424 2.0910 1.5128 N 0 0 0 0 0 0 3.5539 3.1586 1.2877 N 0 0 0 0 0 0 4.7587 3.1375 0.6342 C 0 0 0 0 0 0 5.3882 4.3239 0.4782 N 0 0 0 0 0 0 4.7816 5.4462 1.0057 C 0 0 0 0 0 0 5.5387 7.0058 0.7801 S 0 0 0 0 0 0 0.5329 1.9328 2.6572 C 0 0 0 0 0 0 0.5144 1.5554 3.8304 O 0 0 0 0 0 0 -0.4949 1.7256 1.7938 N 0 0 0 0 0 0 -0.5473 2.2715 0.4280 C 0 0 0 0 0 0 -1.1389 3.6894 0.4128 C 0 0 0 0 0 0 -1.2527 4.1141 -0.9267 O 0 0 0 0 0 0 -1.6362 0.8765 2.1706 C 0 0 0 0 0 0 -1.2726 -0.5752 2.4548 C 0 0 0 0 0 0 -0.4860 -1.3052 1.5368 C 0 0 0 0 0 0 -0.1546 -2.6486 1.7981 C 0 0 0 0 0 0 -0.6097 -3.2703 2.9765 C 0 0 0 0 0 0 -1.3972 -2.5477 3.8932 C 0 0 0 0 0 0 -1.7295 -1.2041 3.6325 C 0 0 0 0 0 0 1.1632 7.0304 4.9242 H 0 0 0 0 0 0 2.0507 5.6281 4.3664 H 0 0 0 0 0 0 2.9245 7.0380 4.9270 H 0 0 0 0 0 0 2.3915 9.1887 3.9770 H 0 0 0 0 0 0 0.8723 9.1439 3.1387 H 0 0 0 0 0 0 2.5238 10.7146 2.0872 H 0 0 0 0 0 0 2.0973 9.4351 0.9737 H 0 0 0 0 0 0 4.6387 9.5694 2.6764 H 0 0 0 0 0 0 4.5403 9.7295 0.9360 H 0 0 0 0 0 0 5.1601 2.2130 0.2459 H 0 0 0 0 0 0 -1.1477 1.6205 -0.2092 H 0 0 0 0 0 0 0.4361 2.2682 -0.0441 H 0 0 0 0 0 0 -2.1258 3.7035 0.8781 H 0 0 0 0 0 0 -0.5091 4.3912 0.9611 H 0 0 0 0 0 0 -1.5710 5.0055 -0.9444 H 0 0 0 0 0 0 -2.0969 1.3093 3.0606 H 0 0 0 0 0 0 -2.4180 0.8863 1.4106 H 0 0 0 0 0 0 -0.1318 -0.8389 0.6288 H 0 0 0 0 0 0 0.4507 -3.2022 1.0950 H 0 0 0 0 0 0 -0.3531 -4.3001 3.1786 H 0 0 0 0 0 0 -1.7435 -3.0227 4.7996 H 0 0 0 0 0 0 -2.3280 -0.6577 4.3470 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 2 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 12 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02236918 > 2_S_8_4_1_3 > 83.4585 > 6.80579e-05 > 1 > 2_S_8_4_1_3 > 2_S_8_4_1_3 > ZINC02236918-674 $$$$ ZINC02240495 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.0127 -6.2837 0.2392 C 0 0 0 0 0 0 -0.5573 -5.0118 0.9037 C 0 0 1 0 0 0 -1.5065 -4.7693 0.4229 H 0 0 0 0 0 0 -0.7995 -5.1858 2.4147 C 0 0 0 0 0 0 0.4047 -5.6006 3.0434 O 0 0 0 0 0 0 0.2739 -5.7200 4.4492 C 0 0 0 0 0 0 0.3675 -3.9550 0.6834 O 0 0 0 0 0 0 -0.0496 -2.6713 0.6509 C 0 0 0 0 0 0 -1.2303 -2.3396 0.7762 O 0 0 0 0 0 0 1.0630 -1.6972 0.4496 C 0 0 0 0 0 0 0.9132 -0.3056 0.1600 C 0 0 0 0 0 0 2.1704 0.3345 0.0265 C 0 0 0 0 0 0 2.3580 1.6580 -0.2512 N 0 0 0 0 0 0 1.2050 2.3534 -0.3982 C 0 0 0 0 0 0 1.2688 3.7330 -0.6853 C 0 0 0 0 0 0 0.1008 4.5000 -0.8484 C 0 0 0 0 0 0 -1.1575 3.8877 -0.7245 C 0 0 0 0 0 0 -1.2390 2.5127 -0.4383 C 0 0 0 0 0 0 -0.0785 1.7287 -0.2714 C 0 0 0 0 0 0 -0.2133 0.4061 0.0037 N 0 0 0 0 0 0 3.1172 -0.6618 0.2422 N 0 0 0 0 0 0 2.4339 -1.8626 0.4872 C 0 0 0 0 0 0 3.1049 -3.0634 0.7355 N 0 0 0 0 0 0 4.5194 -0.4715 0.2149 C 0 0 0 0 0 0 5.1337 0.1000 -0.9184 C 0 0 0 0 0 0 6.5277 0.2906 -0.9449 C 0 0 0 0 0 0 7.3144 -0.0876 0.1609 C 0 0 0 0 0 0 6.7107 -0.6584 1.3075 C 0 0 0 0 0 0 5.3096 -0.8451 1.3226 C 0 0 0 0 0 0 7.5068 -1.0728 2.4966 C 0 0 0 0 0 0 7.0177 -1.6228 3.4815 O 0 0 0 0 0 0 9.0060 -0.7960 2.4816 C 0 0 0 0 0 0 0.9534 -6.5659 0.6588 H 0 0 0 0 0 0 -0.6953 -7.1214 0.3808 H 0 0 0 0 0 0 0.1193 -6.1372 -0.8327 H 0 0 0 0 0 0 -1.1593 -4.2537 2.8536 H 0 0 0 0 0 0 -1.5747 -5.9358 2.5787 H 0 0 0 0 0 0 0.0112 -4.7638 4.9040 H 0 0 0 0 0 0 -0.4864 -6.4556 4.7152 H 0 0 0 0 0 0 1.2214 -6.0456 4.8787 H 0 0 0 0 0 0 2.2342 4.2075 -0.7806 H 0 0 0 0 0 0 0.1728 5.5556 -1.0674 H 0 0 0 0 0 0 -2.0603 4.4684 -0.8475 H 0 0 0 0 0 0 -2.2078 2.0446 -0.3428 H 0 0 0 0 0 0 2.6034 -3.9217 0.9362 H 0 0 0 0 0 0 4.1106 -3.1605 0.7588 H 0 0 0 0 0 0 4.5321 0.3968 -1.7657 H 0 0 0 0 0 0 6.9922 0.7303 -1.8158 H 0 0 0 0 0 0 8.3816 0.0709 0.1092 H 0 0 0 0 0 0 4.8297 -1.2752 2.1917 H 0 0 0 0 0 0 9.1942 0.2692 2.3511 H 0 0 0 0 0 0 9.4536 -1.1106 3.4242 H 0 0 0 0 0 0 9.4857 -1.3464 1.6730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 22 2 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC02240495 > 2_S_7_4_1_3 > 75.1879 > 8.77438e-05 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC02240495-675 $$$$ ZINC02241071 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3500 -4.7318 5.5865 C 0 0 0 0 0 0 -2.6402 -3.3664 6.1744 C 0 0 0 0 0 0 -3.9708 -2.9575 6.3947 C 0 0 0 0 0 0 -4.2397 -1.6895 6.9469 C 0 0 0 0 0 0 -3.1781 -0.8132 7.2764 C 0 0 0 0 0 0 -1.8478 -1.2389 7.0727 C 0 0 0 0 0 0 -1.5789 -2.5060 6.5198 C 0 0 0 0 0 0 -3.4421 0.5386 7.8747 C 0 0 0 0 0 0 -2.6844 0.9943 8.7303 O 0 0 0 0 0 0 -4.5130 1.1627 7.3562 N 0 0 0 0 0 0 -5.0049 2.4181 7.6943 C 0 0 0 0 0 0 -4.4107 3.3675 8.3415 N 0 0 0 0 0 0 -5.2684 4.4696 8.4638 C 0 0 0 0 0 0 -4.9440 5.6203 9.1080 C 0 0 0 0 0 0 -5.8132 6.7445 9.1887 C 0 0 0 0 0 0 -6.5619 7.6265 9.2751 N 0 0 0 0 0 0 -3.6431 5.8453 9.7260 C 0 0 0 0 0 0 -2.8426 6.6691 9.2793 O 0 0 0 0 0 0 -3.3571 5.0805 10.8171 N 0 0 0 0 0 0 -4.3342 4.3228 11.6281 C 0 0 0 0 0 0 -3.9092 2.8519 11.7946 C 0 0 0 0 0 0 -2.4855 2.7402 12.3518 C 0 0 0 0 0 0 -1.5136 3.5712 11.5063 C 0 0 0 0 0 0 -1.9922 5.0280 11.3706 C 0 0 0 0 0 0 -6.5220 4.1263 7.7798 C 0 0 0 0 0 0 -6.3559 2.8370 7.2943 C 0 0 0 0 0 0 -7.3628 2.1651 6.5779 C 0 0 0 0 0 0 -8.5772 2.8520 6.3566 C 0 0 0 0 0 0 -8.7572 4.1684 6.8466 C 0 0 0 0 0 0 -7.7296 4.8212 7.5655 C 0 0 0 0 0 0 -2.2334 -5.4668 6.3832 H 0 0 0 0 0 0 -1.4321 -4.7147 4.9981 H 0 0 0 0 0 0 -3.1608 -5.0571 4.9340 H 0 0 0 0 0 0 -4.7892 -3.6196 6.1498 H 0 0 0 0 0 0 -5.2665 -1.4092 7.1296 H 0 0 0 0 0 0 -1.0280 -0.5869 7.3425 H 0 0 0 0 0 0 -0.5541 -2.8140 6.3683 H 0 0 0 0 0 0 -5.0116 0.6351 6.6621 H 0 0 0 0 0 0 -4.3854 4.7944 12.6104 H 0 0 0 0 0 0 -5.3529 4.3571 11.2449 H 0 0 0 0 0 0 -3.9573 2.3424 10.8319 H 0 0 0 0 0 0 -4.6071 2.3308 12.4504 H 0 0 0 0 0 0 -2.1699 1.6962 12.3681 H 0 0 0 0 0 0 -2.4650 3.0898 13.3847 H 0 0 0 0 0 0 -1.4252 3.1252 10.5133 H 0 0 0 0 0 0 -0.5161 3.5429 11.9460 H 0 0 0 0 0 0 -1.2689 5.5719 10.7606 H 0 0 0 0 0 0 -1.9896 5.5181 12.3448 H 0 0 0 0 0 0 -7.2202 1.1607 6.2086 H 0 0 0 0 0 0 -9.3762 2.3713 5.8097 H 0 0 0 0 0 0 -9.6914 4.6827 6.6693 H 0 0 0 0 0 0 -7.8906 5.8246 7.9281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02241071 > 60.1263 > 8.82178e-05 > 1 > ZINC02241071-676 $$$$ ZINC02241398 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -3.0676 0.7014 -0.8912 C 0 0 0 0 0 0 -1.6872 0.4664 -0.6600 O 0 0 0 0 0 0 -0.8813 1.5401 -0.3405 C 0 0 0 0 0 0 -1.3543 2.8677 -0.2078 C 0 0 0 0 0 0 -0.4712 3.9163 0.1234 C 0 0 0 0 0 0 0.8952 3.6389 0.3314 C 0 0 0 0 0 0 1.3904 2.3184 0.2031 C 0 0 0 0 0 0 0.4919 1.2802 -0.1319 C 0 0 0 0 0 0 0.9635 0.0010 -0.2722 O 0 0 0 0 0 0 0.9278 -0.7376 0.9362 C 0 0 0 0 0 0 2.7129 1.9724 0.3925 O 0 0 0 0 0 0 3.6460 2.9996 0.6890 C 0 0 0 0 0 0 -0.9929 5.3385 0.2629 C 0 0 2 0 0 0 -0.1276 5.9948 0.3709 H 0 0 0 0 0 0 -1.8693 5.5005 1.5267 C 0 0 0 0 0 0 -2.6422 6.8260 1.5892 C 0 0 0 0 0 0 -3.2855 7.1116 2.5977 O 0 0 0 0 0 0 -2.5680 7.7667 0.3633 C 0 0 2 0 0 0 -1.5935 8.2509 0.4319 H 0 0 0 0 0 0 -3.6466 8.8992 0.3964 C 0 0 2 0 0 0 -4.5079 8.5794 0.9847 H 0 0 0 0 0 0 -4.1827 9.1790 -0.9273 N 0 0 0 0 0 0 -3.9991 8.4976 -2.0524 C 0 0 0 0 0 0 -4.6734 8.9648 -3.0874 N 0 0 0 0 0 0 -5.3214 10.0064 -2.4800 C 0 0 0 0 0 0 -5.0806 10.1628 -1.1779 N 0 0 0 0 0 0 -3.1680 7.3941 -2.0516 N 0 0 0 0 0 0 -2.4806 6.9369 -0.9346 C 0 0 0 0 0 0 -1.7194 5.8308 -0.9752 C 0 0 0 0 0 0 -3.0712 10.1646 1.0343 C 0 0 0 0 0 0 -2.1611 10.9839 0.3276 C 0 0 0 0 0 0 -1.6231 12.1358 0.9333 C 0 0 0 0 0 0 -1.9857 12.4736 2.2511 C 0 0 0 0 0 0 -2.8857 11.6580 2.9631 C 0 0 0 0 0 0 -3.4253 10.5069 2.3571 C 0 0 0 0 0 0 -3.2214 1.3826 -1.7291 H 0 0 0 0 0 0 -3.5549 -0.2413 -1.1399 H 0 0 0 0 0 0 -3.5582 1.1012 -0.0028 H 0 0 0 0 0 0 -2.3964 3.1041 -0.3557 H 0 0 0 0 0 0 1.5533 4.4537 0.5894 H 0 0 0 0 0 0 1.5446 -0.2693 1.7046 H 0 0 0 0 0 0 -0.0916 -0.8296 1.3137 H 0 0 0 0 0 0 1.3133 -1.7418 0.7619 H 0 0 0 0 0 0 3.6885 3.7426 -0.1085 H 0 0 0 0 0 0 3.4096 3.4924 1.6329 H 0 0 0 0 0 0 4.6402 2.5637 0.7857 H 0 0 0 0 0 0 -2.6138 4.7054 1.5614 H 0 0 0 0 0 0 -1.2621 5.3959 2.4258 H 0 0 0 0 0 0 -6.0014 10.6581 -3.0096 H 0 0 0 0 0 0 -3.1020 6.9054 -2.9326 H 0 0 0 0 0 0 -1.6090 5.2511 -1.8819 H 0 0 0 0 0 0 -1.8776 10.7351 -0.6847 H 0 0 0 0 0 0 -0.9335 12.7620 0.3861 H 0 0 0 0 0 0 -1.5740 13.3576 2.7161 H 0 0 0 0 0 0 -3.1628 11.9136 3.9755 H 0 0 0 0 0 0 -4.1087 9.8822 2.9153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 29 51 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 34 2 0 0 0 33 54 1 0 0 0 34 35 1 0 0 0 34 55 1 0 0 0 35 56 1 0 0 0 M END > ZINC02241398 > 13_R_5_29_15_14 > 18_R_16_28_20_19 > 20_S_22_30_18_21 > 39.2951 > 0.000101814 > 1 > 13_R_5_29_15_14 > 18_R_16_28_20_19 > 20_S_22_30_18_21 > 13_R_5_29_15_14 > 18_R_16_28_20_19 > 20_S_22_30_18_21 > ZINC02241398-677 $$$$ ZINC02241582 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -10.8800 -2.9698 -2.3997 C 0 0 0 0 0 0 -10.5114 -2.4058 -1.1499 O 0 0 0 0 0 0 -9.1755 -2.1713 -0.9101 C 0 0 0 0 0 0 -8.8403 -1.6028 0.3332 C 0 0 0 0 0 0 -7.5010 -1.3270 0.6680 C 0 0 0 0 0 0 -6.4627 -1.6146 -0.2492 C 0 0 0 0 0 0 -6.7949 -2.1920 -1.4926 C 0 0 0 0 0 0 -8.1357 -2.4664 -1.8247 C 0 0 0 0 0 0 -5.0832 -1.3828 0.0074 N 0 0 0 0 0 0 -4.4893 -0.6831 0.9923 C 0 0 0 0 0 0 -5.0879 -0.0694 1.8711 O 0 0 0 0 0 0 -2.9622 -0.6309 0.9731 C 0 0 0 0 0 0 -2.1671 -2.0672 0.1830 S 0 0 0 0 0 0 -0.3961 -1.6142 0.3129 C 0 0 0 0 0 0 -0.0042 -0.5033 0.8619 N 0 0 0 0 0 0 1.3585 -0.2058 0.9328 C 0 0 0 0 0 0 1.7702 1.0040 1.5282 C 0 0 0 0 0 0 3.1391 1.3251 1.6103 C 0 0 0 0 0 0 4.1041 0.4374 1.0970 C 0 0 0 0 0 0 3.6982 -0.7727 0.5015 C 0 0 0 0 0 0 2.3255 -1.0941 0.4197 C 0 0 0 0 0 0 1.8556 -2.3727 -0.2073 C 0 0 0 0 0 0 2.6829 -3.1687 -0.6605 O 0 0 0 0 0 0 0.5079 -2.5735 -0.2412 N 0 0 0 0 0 0 -0.0029 -3.8224 -0.8612 C 0 0 0 0 0 0 -0.4558 -3.6302 -2.3286 C 0 0 0 0 0 0 -1.0167 -4.9046 -2.9619 C 0 0 0 0 0 0 -0.9632 -4.6531 -4.4727 C 0 0 0 0 0 0 0.1178 -3.5832 -4.6917 C 0 0 0 0 0 0 0.6549 -3.2247 -3.3018 C 0 0 0 0 0 0 -11.9630 -3.0867 -2.4358 H 0 0 0 0 0 0 -10.5906 -2.3237 -3.2296 H 0 0 0 0 0 0 -10.4374 -3.9572 -2.5374 H 0 0 0 0 0 0 -9.6231 -1.3764 1.0422 H 0 0 0 0 0 0 -7.3027 -0.9003 1.6392 H 0 0 0 0 0 0 -6.0237 -2.4282 -2.2108 H 0 0 0 0 0 0 -8.3406 -2.9047 -2.7889 H 0 0 0 0 0 0 -4.4432 -1.7963 -0.6523 H 0 0 0 0 0 0 -2.6026 -0.5493 1.9997 H 0 0 0 0 0 0 -2.6587 0.2803 0.4569 H 0 0 0 0 0 0 1.0359 1.6904 1.9251 H 0 0 0 0 0 0 3.4483 2.2535 2.0681 H 0 0 0 0 0 0 5.1546 0.6831 1.1600 H 0 0 0 0 0 0 4.4395 -1.4543 0.1078 H 0 0 0 0 0 0 0.7565 -4.6064 -0.8371 H 0 0 0 0 0 0 -0.8000 -4.2656 -0.2654 H 0 0 0 0 0 0 -1.2344 -2.8687 -2.3805 H 0 0 0 0 0 0 -0.3787 -5.7550 -2.7150 H 0 0 0 0 0 0 -2.0236 -5.1386 -2.6140 H 0 0 0 0 0 0 -1.9258 -4.2827 -4.8278 H 0 0 0 0 0 0 -0.7469 -5.5706 -5.0217 H 0 0 0 0 0 0 -0.3209 -2.7041 -5.1659 H 0 0 0 0 0 0 0.9168 -3.9378 -5.3444 H 0 0 0 0 0 0 0.9250 -2.1711 -3.2202 H 0 0 0 0 0 0 1.5557 -3.8082 -3.1023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 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 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 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02241582 > 22.6068 > 8.29243e-05 > 1 > ZINC02241582-678 $$$$ ZINC02247035 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.3565 0.0332 3.2850 C 0 0 0 0 0 0 -1.5498 0.5677 2.7317 O 0 0 0 0 0 0 -1.4643 1.6041 1.8245 C 0 0 0 0 0 0 -0.2268 2.1746 1.4360 C 0 0 0 0 0 0 -0.1852 3.2607 0.5478 C 0 0 0 0 0 0 -1.3867 3.7917 0.0412 C 0 0 0 0 0 0 -1.3615 4.8935 -0.8382 C 0 0 0 0 0 0 -2.4807 5.4502 -1.3452 N 0 0 0 0 0 0 -3.6732 4.9415 -1.0260 N 0 0 0 0 0 0 -3.7720 3.8750 -0.1953 C 0 0 0 0 0 0 -2.6428 3.2380 0.4005 C 0 0 0 0 0 0 -2.6771 2.1218 1.2898 C 0 0 0 0 0 0 -3.8814 1.5756 1.6742 O 0 0 0 0 0 0 -4.0447 0.1831 1.4349 C 0 0 0 0 0 0 -5.4573 3.3777 0.0064 S 0 0 0 0 0 0 -5.8653 2.7335 -1.6358 C 0 0 0 0 0 0 -5.0981 1.4483 -1.9318 C 0 0 0 0 0 0 -3.9668 1.5141 -2.4083 O 0 0 0 0 0 0 -5.7210 0.3077 -1.5888 N 0 0 0 0 0 0 -5.2767 -1.0365 -1.7135 C 0 0 0 0 0 0 -4.2313 -1.4435 -2.5757 C 0 0 0 0 0 0 -3.8522 -2.7984 -2.6467 C 0 0 0 0 0 0 -4.5127 -3.7751 -1.8644 C 0 0 0 0 0 0 -5.5637 -3.3650 -1.0144 C 0 0 0 0 0 0 -5.9444 -2.0110 -0.9433 C 0 0 0 0 0 0 -4.1338 -5.2176 -1.9150 C 0 0 0 0 0 0 -4.6887 -6.0898 -1.2444 O 0 0 0 0 0 0 -3.1240 -5.4686 -2.7674 O 0 0 0 0 0 0 -2.6604 -6.7985 -2.9193 C 0 0 0 0 0 0 0.2899 -0.3855 2.5126 H 0 0 0 0 0 0 0.1928 0.7851 3.8531 H 0 0 0 0 0 0 -0.6117 -0.7741 3.9715 H 0 0 0 0 0 0 0.7111 1.8013 1.8173 H 0 0 0 0 0 0 0.7636 3.6911 0.2616 H 0 0 0 0 0 0 -0.4276 5.3466 -1.1373 H 0 0 0 0 0 0 -5.0953 -0.0203 1.2315 H 0 0 0 0 0 0 -3.7697 -0.4056 2.3095 H 0 0 0 0 0 0 -3.4661 -0.1635 0.5766 H 0 0 0 0 0 0 -6.9393 2.5611 -1.6998 H 0 0 0 0 0 0 -5.6193 3.4823 -2.3897 H 0 0 0 0 0 0 -6.5986 0.4365 -1.1110 H 0 0 0 0 0 0 -3.7061 -0.7352 -3.1989 H 0 0 0 0 0 0 -3.0476 -3.0739 -3.3131 H 0 0 0 0 0 0 -6.0854 -4.0937 -0.4094 H 0 0 0 0 0 0 -6.7508 -1.7305 -0.2813 H 0 0 0 0 0 0 -3.4586 -7.4495 -3.2784 H 0 0 0 0 0 0 -1.8452 -6.8279 -3.6421 H 0 0 0 0 0 0 -2.2906 -7.1916 -1.9714 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 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 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 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 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 M END > ZINC02247035 > 41.3955 > 0.000139643 > 1 > ZINC02247035-679 $$$$ ZINC02247836 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -0.1436 8.4767 -2.0827 C 0 0 0 0 0 0 -0.6401 8.0962 -0.6801 C 0 0 0 0 0 0 -2.0411 8.6517 -0.3974 C 0 0 0 0 0 0 -0.7052 6.6807 -0.5675 O 0 0 0 0 0 0 0.3338 5.9739 -0.0674 C 0 0 0 0 0 0 1.3939 6.4830 0.3011 O 0 0 0 0 0 0 0.0658 4.5069 -0.0134 C 0 0 0 0 0 0 1.0607 3.6389 0.4885 C 0 0 0 0 0 0 0.8373 2.2498 0.5535 C 0 0 0 0 0 0 -0.3887 1.6992 0.1258 C 0 0 0 0 0 0 -1.3840 2.5632 -0.3892 C 0 0 0 0 0 0 -1.1593 3.9524 -0.4538 C 0 0 0 0 0 0 -0.5321 0.2869 0.2044 N 0 0 0 0 0 0 -1.6507 -0.4570 0.1933 C 0 0 0 0 0 0 -2.7931 -0.0018 0.1312 O 0 0 0 0 0 0 -1.4328 -1.9702 0.2851 C 0 0 0 0 0 0 -2.7133 -2.6803 0.3562 N 0 0 0 0 0 0 -3.3293 -3.2076 -0.7071 C 0 0 0 0 0 0 -2.9351 -3.1483 -1.8718 O 0 0 0 0 0 0 -4.6063 -3.9453 -0.3038 C 0 0 1 0 0 0 -5.4564 -3.3990 -0.7136 H 0 0 0 0 0 0 -4.6622 -5.4503 -0.7299 C 0 0 1 0 0 0 -4.6490 -5.5861 -1.8123 H 0 0 0 0 0 0 -3.4921 -6.1691 -0.0566 C 0 0 0 0 0 0 -3.4687 -6.0739 1.2842 C 0 0 0 0 0 0 -4.6165 -5.2644 1.8894 C 0 0 1 0 0 0 -4.5655 -5.2460 2.9791 H 0 0 0 0 0 0 -4.5792 -3.8348 1.2534 C 0 0 1 0 0 0 -5.4160 -3.2340 1.6111 H 0 0 0 0 0 0 -3.2909 -3.0506 1.5037 C 0 0 0 0 0 0 -2.8564 -2.8273 2.6337 O 0 0 0 0 0 0 -5.9431 -5.8786 1.4063 C 0 0 1 0 0 0 -6.8313 -5.4563 1.8736 H 0 0 0 0 0 0 -5.9697 -5.9869 -0.1192 C 0 0 2 0 0 0 -6.8746 -5.6325 -0.6102 H 0 0 0 0 0 0 -6.1099 -7.2312 0.7384 C 0 0 0 0 0 0 -0.7992 8.0786 -2.8577 H 0 0 0 0 0 0 -0.1007 9.5593 -2.2027 H 0 0 0 0 0 0 0.8591 8.0873 -2.2616 H 0 0 0 0 0 0 0.0415 8.5081 0.0662 H 0 0 0 0 0 0 -2.3742 8.3757 0.6035 H 0 0 0 0 0 0 -2.0521 9.7400 -0.4603 H 0 0 0 0 0 0 -2.7721 8.2670 -1.1092 H 0 0 0 0 0 0 2.0058 4.0394 0.8284 H 0 0 0 0 0 0 1.6186 1.6143 0.9439 H 0 0 0 0 0 0 -2.3284 2.1832 -0.7492 H 0 0 0 0 0 0 -1.9424 4.5830 -0.8491 H 0 0 0 0 0 0 0.3232 -0.2278 0.3337 H 0 0 0 0 0 0 -0.8586 -2.2991 -0.5826 H 0 0 0 0 0 0 -0.8227 -2.1932 1.1620 H 0 0 0 0 0 0 -2.7579 -6.7063 -0.6405 H 0 0 0 0 0 0 -2.7134 -6.5252 1.9122 H 0 0 0 0 0 0 -5.2914 -7.9468 0.7749 H 0 0 0 0 0 0 -7.0977 -7.6850 0.7878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 40 1 0 0 0 3 41 1 0 0 0 3 42 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 30 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 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 32 33 1 0 0 0 32 36 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 53 1 0 0 0 36 54 1 0 0 0 M END > ZINC02247836 > 20_S_18_28_22_21 > 22_S_20_34_24_23 > 26_R_28_32_25_27 > 28_R_30_20_26_29 > 32_R_26_34_36_33 > 34_S_22_32_36_35 > 23.6966 > 9.03853e-05 > 1 > 20_S_18_28_22_21 > 22_S_20_34_24_23 > 26_R_28_32_25_27 > 28_R_30_20_26_29 > 32_R_26_34_36_33 > 34_S_22_32_36_35 > 20_S_18_28_22_21 > 22_S_20_34_24_23 > 26_R_28_32_25_27 > 28_R_30_20_26_29 > 32_R_26_34_36_33 > 34_S_22_32_36_35 > ZINC02247836-680 $$$$ ZINC02258745 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1806 -6.5514 -0.4178 C 0 0 0 0 0 0 1.1995 -5.0415 -0.2982 C 0 0 0 0 0 0 1.2895 -4.2435 -1.4598 C 0 0 0 0 0 0 1.3126 -2.8388 -1.3547 C 0 0 0 0 0 0 1.2412 -2.2454 -0.0781 C 0 0 0 0 0 0 1.1624 -3.0293 1.0909 C 0 0 0 0 0 0 1.1395 -4.4331 0.9747 C 0 0 0 0 0 0 1.2676 -0.7782 0.0377 C 0 0 0 0 0 0 0.1889 0.0292 0.6562 C 0 0 0 0 0 0 -1.0098 -0.5540 1.1297 C 0 0 0 0 0 0 -2.0107 0.2472 1.7132 C 0 0 0 0 0 0 -1.8264 1.6381 1.8233 C 0 0 0 0 0 0 -0.6429 2.2298 1.3423 C 0 0 0 0 0 0 0.3633 1.4312 0.7543 C 0 0 0 0 0 0 1.6225 2.0530 0.2174 C 0 0 0 0 0 0 1.8413 3.2598 0.3393 O 0 0 0 0 0 0 2.4792 1.1880 -0.3897 N 0 0 0 0 0 0 2.3110 -0.1853 -0.4507 N 0 0 0 0 0 0 3.7201 1.6710 -1.0027 C 0 0 0 0 0 0 4.8537 1.7830 0.0339 C 0 0 0 0 0 0 6.0965 2.4491 -0.5529 C 0 0 0 0 0 0 6.5175 2.0997 -1.6544 O 0 0 0 0 0 0 6.6754 3.4050 0.1910 N 0 0 0 0 0 0 7.8095 4.0970 -0.2491 N 0 0 0 0 0 0 8.9953 3.7967 0.5654 C 0 0 0 0 0 0 10.2242 4.5979 0.1001 C 0 0 0 0 0 0 9.9140 5.9889 0.1000 O 0 0 0 0 0 0 8.8403 6.3005 -0.7840 C 0 0 0 0 0 0 7.5743 5.5446 -0.3426 C 0 0 0 0 0 0 2.1982 -6.9425 -0.3998 H 0 0 0 0 0 0 0.6245 -7.0017 0.4049 H 0 0 0 0 0 0 0.7097 -6.8624 -1.3508 H 0 0 0 0 0 0 1.3450 -4.7045 -2.4355 H 0 0 0 0 0 0 1.3859 -2.2275 -2.2431 H 0 0 0 0 0 0 1.1236 -2.5650 2.0660 H 0 0 0 0 0 0 1.0805 -5.0406 1.8664 H 0 0 0 0 0 0 -1.1776 -1.6178 1.0462 H 0 0 0 0 0 0 -2.9229 -0.2061 2.0737 H 0 0 0 0 0 0 -2.5949 2.2532 2.2696 H 0 0 0 0 0 0 -0.5076 3.2999 1.4186 H 0 0 0 0 0 0 4.0215 0.9981 -1.8080 H 0 0 0 0 0 0 3.5499 2.6367 -1.4841 H 0 0 0 0 0 0 4.5113 2.3512 0.8992 H 0 0 0 0 0 0 5.1274 0.7911 0.3939 H 0 0 0 0 0 0 6.2791 3.6584 1.0838 H 0 0 0 0 0 0 8.7860 4.0368 1.6087 H 0 0 0 0 0 0 9.2072 2.7277 0.5132 H 0 0 0 0 0 0 10.5360 4.2830 -0.8972 H 0 0 0 0 0 0 11.0664 4.4196 0.7689 H 0 0 0 0 0 0 9.1098 6.0383 -1.8084 H 0 0 0 0 0 0 8.6633 7.3760 -0.7660 H 0 0 0 0 0 0 6.7636 5.7338 -1.0477 H 0 0 0 0 0 0 7.2545 5.9214 0.6299 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 18 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02258745 > 60.7142 > 8.31718e-05 > 1 > ZINC02258745-681 $$$$ ZINC02258816 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.2339 0.7378 4.4106 C 0 0 0 0 0 0 2.8299 2.0963 3.8113 C 0 0 0 0 0 0 1.9345 1.9344 2.5505 C 0 0 0 0 0 0 2.7561 1.4005 1.3723 C 0 0 1 0 0 0 3.0947 0.3922 1.6106 H 0 0 0 0 0 0 2.1678 1.3693 -0.0621 C 0 0 2 0 0 0 2.0396 0.3277 -0.3628 H 0 0 0 0 0 0 3.2480 1.9155 -0.8967 N 0 0 0 0 0 0 4.2893 2.3416 -0.0776 N 0 0 0 0 0 0 3.9883 2.2374 1.2526 C 0 0 0 0 0 0 4.5556 2.8706 2.2906 C 0 0 0 0 0 0 4.0534 2.8195 3.5723 O 0 0 0 0 0 0 3.2178 2.0985 -2.2359 C 0 0 0 0 0 0 2.3747 1.5737 -2.9574 O 0 0 0 0 0 0 4.2978 2.9419 -2.8581 C 0 0 0 0 0 0 4.5469 4.2570 -2.4138 C 0 0 0 0 0 0 5.5377 5.0409 -3.0332 C 0 0 0 0 0 0 6.2967 4.5322 -4.1193 C 0 0 0 0 0 0 6.0377 3.2113 -4.5777 C 0 0 0 0 0 0 5.0307 2.4412 -3.9522 C 0 0 0 0 0 0 6.7908 2.6139 -5.6992 N 0 3 0 0 0 0 6.1774 1.8744 -6.4632 O 0 0 0 0 0 0 7.9941 2.8354 -5.7890 O 0 5 0 0 0 0 7.2581 5.2808 -4.7684 O 0 0 0 0 0 0 7.5427 6.5925 -4.3040 C 0 0 0 0 0 0 0.8100 2.0560 -0.2180 C 0 0 0 0 0 0 -0.3721 1.2870 -0.2253 C 0 0 0 0 0 0 -1.6292 1.9093 -0.3552 C 0 0 0 0 0 0 -1.7243 3.3179 -0.4753 C 0 0 0 0 0 0 -0.5405 4.0807 -0.4605 C 0 0 0 0 0 0 0.7163 3.4600 -0.3333 C 0 0 0 0 0 0 -2.9091 4.0087 -0.6038 O 0 0 0 0 0 0 -4.1148 3.2619 -0.6728 C 0 0 0 0 0 0 2.0770 2.9206 4.8651 C 0 0 0 0 0 0 3.7927 0.8711 5.3373 H 0 0 0 0 0 0 2.3604 0.1259 4.6366 H 0 0 0 0 0 0 3.8746 0.1713 3.7358 H 0 0 0 0 0 0 1.0829 1.2841 2.7520 H 0 0 0 0 0 0 1.5219 2.9092 2.2886 H 0 0 0 0 0 0 4.9952 2.9619 -0.4531 H 0 0 0 0 0 0 5.4100 3.5275 2.2194 H 0 0 0 0 0 0 3.9610 4.6776 -1.6078 H 0 0 0 0 0 0 5.6842 6.0440 -2.6628 H 0 0 0 0 0 0 4.8231 1.4443 -4.3169 H 0 0 0 0 0 0 8.3387 7.0221 -4.9123 H 0 0 0 0 0 0 6.6733 7.2452 -4.3931 H 0 0 0 0 0 0 7.8883 6.5848 -3.2694 H 0 0 0 0 0 0 -0.3208 0.2118 -0.1360 H 0 0 0 0 0 0 -2.5070 1.2819 -0.3607 H 0 0 0 0 0 0 -0.6015 5.1555 -0.5484 H 0 0 0 0 0 0 1.6091 4.0670 -0.3154 H 0 0 0 0 0 0 -4.9545 3.9454 -0.7974 H 0 0 0 0 0 0 -4.1142 2.5817 -1.5257 H 0 0 0 0 0 0 -4.2848 2.6946 0.2431 H 0 0 0 0 0 0 1.8383 3.9156 4.4883 H 0 0 0 0 0 0 1.1415 2.4407 5.1535 H 0 0 0 0 0 0 2.6761 3.0511 5.7667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 26 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02258816 > 4_S_10_6_3_5 > 6_S_8_26_4_7 > 37.8817 > 4.78199e-05 > 1 > 4_S_10_6_3_5 > 6_S_8_26_4_7 > 4_S_10_6_3_5 > 6_S_8_26_4_7 > ZINC02258816-682 $$$$ ZINC02263663 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1064 2.1404 -1.0104 C 0 0 0 0 0 0 0.5984 1.5493 0.2135 C 0 0 0 0 0 0 -0.2702 1.6240 1.3330 O 0 0 0 0 0 0 0.1419 1.1576 2.5279 C 0 0 0 0 0 0 1.2551 0.6576 2.7051 O 0 0 0 0 0 0 -0.8846 1.3080 3.6056 C 0 0 0 0 0 0 -2.1647 1.8092 3.3108 C 0 0 0 0 0 0 -3.1250 1.9592 4.2331 N 0 0 0 0 0 0 -2.8401 1.5942 5.4791 C 0 0 0 0 0 0 -1.6596 1.1210 5.8646 N 0 0 0 0 0 0 -0.6845 0.9712 4.9621 C 0 0 0 0 0 0 0.4909 0.4861 5.4196 N 0 0 0 0 0 0 0.9337 -0.1025 6.5487 C 0 0 0 0 0 0 0.5425 0.3353 7.8324 C 0 0 0 0 0 0 1.0452 -0.2933 8.9873 C 0 0 0 0 0 0 1.9604 -1.3664 8.8763 C 0 0 0 0 0 0 2.3471 -1.8040 7.5923 C 0 0 0 0 0 0 1.8450 -1.1721 6.4389 C 0 0 0 0 0 0 2.4899 -2.0679 9.9937 N 0 0 0 0 0 0 2.5922 -1.6697 11.2733 C 0 0 0 0 0 0 2.2572 -0.5673 11.6969 O 0 0 0 0 0 0 3.1989 -2.6821 12.2352 C 0 0 0 0 0 0 -3.8623 1.7162 6.4623 N 0 0 0 0 0 0 -4.7444 2.7667 6.6874 C 0 0 0 0 0 0 -5.5390 2.4121 7.7435 C 0 0 0 0 0 0 -5.0741 1.1212 8.1124 C 0 0 0 0 0 0 -4.0839 0.7101 7.3460 N 0 0 0 0 0 0 -5.5610 0.2310 9.2144 C 0 0 0 0 0 0 -4.7519 4.0284 5.8856 C 0 0 0 0 0 0 -0.3726 3.1844 -0.8438 H 0 0 0 0 0 0 0.5390 2.0962 -1.8878 H 0 0 0 0 0 0 -1.0203 1.5920 -1.2399 H 0 0 0 0 0 0 0.8718 0.5099 0.0254 H 0 0 0 0 0 0 1.5179 2.0988 0.4208 H 0 0 0 0 0 0 -2.4500 2.1060 2.3123 H 0 0 0 0 0 0 1.1271 0.3536 4.6424 H 0 0 0 0 0 0 -0.1526 1.1541 7.9462 H 0 0 0 0 0 0 0.7040 0.0616 9.9480 H 0 0 0 0 0 0 3.0387 -2.6250 7.4770 H 0 0 0 0 0 0 2.1621 -1.5235 5.4679 H 0 0 0 0 0 0 2.8798 -2.9735 9.7918 H 0 0 0 0 0 0 3.2075 -2.2817 13.2495 H 0 0 0 0 0 0 2.6172 -3.6037 12.2400 H 0 0 0 0 0 0 4.2262 -2.9113 11.9525 H 0 0 0 0 0 0 -6.3324 2.9914 8.1913 H 0 0 0 0 0 0 -5.9479 -0.7065 8.8153 H 0 0 0 0 0 0 -4.7530 -0.0095 9.9055 H 0 0 0 0 0 0 -6.3581 0.7066 9.7849 H 0 0 0 0 0 0 -5.1313 3.8441 4.8803 H 0 0 0 0 0 0 -5.3859 4.7829 6.3508 H 0 0 0 0 0 0 -3.7473 4.4425 5.7988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 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 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02263663 > -91.5952 > 4.91253e-05 > 1 > ZINC02263663-683 $$$$ ZINC02263908 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.9404 4.9442 10.5550 C 0 0 0 0 0 0 0.4547 5.0623 10.2045 C 0 0 0 0 0 0 0.1917 4.3118 9.0294 O 0 0 0 0 0 0 -1.0594 4.2722 8.5308 C 0 0 0 0 0 0 -2.0090 4.8591 9.0544 O 0 0 0 0 0 0 -1.1733 3.4457 7.2890 C 0 0 0 0 0 0 -0.0661 2.7303 6.8004 C 0 0 0 0 0 0 -0.1119 1.9669 5.6989 N 0 0 0 0 0 0 -1.2697 1.8960 5.0488 C 0 0 0 0 0 0 -2.3730 2.5313 5.4300 N 0 0 0 0 0 0 -2.3494 3.3031 6.5213 C 0 0 0 0 0 0 -3.5042 3.9251 6.8459 N 0 0 0 0 0 0 -4.7941 3.8696 6.4568 C 0 0 0 0 0 0 -5.1727 3.6998 5.1073 C 0 0 0 0 0 0 -6.5323 3.6699 4.7434 C 0 0 0 0 0 0 -7.5391 3.8218 5.7255 C 0 0 0 0 0 0 -7.1583 3.9874 7.0735 C 0 0 0 0 0 0 -5.7981 4.0198 7.4347 C 0 0 0 0 0 0 -8.9308 3.7756 5.4396 N 0 0 0 0 0 0 -9.5638 3.9943 4.2744 C 0 0 0 0 0 0 -9.0155 4.3177 3.2248 O 0 0 0 0 0 0 -11.0788 3.8454 4.3058 C 0 0 0 0 0 0 -1.3101 1.0895 3.8751 N 0 0 0 0 0 0 -0.2854 0.3296 3.3438 C 0 0 0 0 0 0 -0.7468 -0.2845 2.2117 C 0 0 0 0 0 0 -2.0938 0.1661 2.1237 C 0 0 0 0 0 0 -2.4256 0.9799 3.1082 N 0 0 0 0 0 0 -0.0216 -1.2121 1.2789 C 0 0 0 0 0 0 2.2202 3.9058 10.7339 H 0 0 0 0 0 0 2.5655 5.3277 9.7483 H 0 0 0 0 0 0 2.1720 5.5126 11.4559 H 0 0 0 0 0 0 0.1874 6.1079 10.0438 H 0 0 0 0 0 0 -0.1574 4.6893 11.0271 H 0 0 0 0 0 0 0.8945 2.7506 7.2938 H 0 0 0 0 0 0 -3.3872 4.4253 7.7191 H 0 0 0 0 0 0 -4.4261 3.5845 4.3346 H 0 0 0 0 0 0 -6.7759 3.5193 3.7024 H 0 0 0 0 0 0 -7.9050 4.0992 7.8452 H 0 0 0 0 0 0 -5.5345 4.1547 8.4735 H 0 0 0 0 0 0 -9.5298 3.5949 6.2279 H 0 0 0 0 0 0 -11.4951 4.0072 3.3109 H 0 0 0 0 0 0 -11.3596 2.8440 4.6315 H 0 0 0 0 0 0 -11.5217 4.5767 4.9816 H 0 0 0 0 0 0 0.6815 0.2979 3.8245 H 0 0 0 0 0 0 -2.8375 -0.0725 1.3767 H 0 0 0 0 0 0 -0.1031 -2.2502 1.6015 H 0 0 0 0 0 0 1.0409 -0.9760 1.2157 H 0 0 0 0 0 0 -0.4207 -1.1590 0.2656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 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 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 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 28 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02263908 > -94.5184 > 0.000134361 > 1 > ZINC02263908-684 $$$$ ZINC02264057 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 2.7787 3.9690 0.9876 C 0 0 0 0 0 0 1.4940 3.3899 0.8139 O 0 0 0 0 0 0 1.4195 2.0418 0.5414 C 0 0 0 0 0 0 0.1324 1.4929 0.3843 C 0 0 0 0 0 0 -0.0393 0.1235 0.1054 C 0 0 0 0 0 0 1.0780 -0.7269 -0.0309 C 0 0 0 0 0 0 2.3703 -0.1814 0.1337 C 0 0 0 0 0 0 2.5429 1.1883 0.4154 C 0 0 0 0 0 0 0.8951 -2.1608 -0.3153 C 0 0 0 0 0 0 -0.0263 -2.8938 0.3381 C 0 0 0 0 0 0 1.7083 -2.6577 -1.3248 N 0 0 0 0 0 0 1.8916 -4.0642 -1.1258 O 0 0 0 0 0 0 3.2717 -4.3906 -1.0353 C 0 0 0 0 0 0 3.3512 -5.8678 -0.8061 C 0 0 0 0 0 0 3.4261 -6.7753 -1.8430 N 0 0 0 0 0 0 3.4466 -7.8574 -1.1380 C 0 0 0 0 0 0 3.5115 -9.1713 -1.7714 C 0 0 0 0 0 0 3.5540 -9.6481 -3.1139 C 0 0 0 0 0 0 3.6354 -11.0386 -3.0958 C 0 0 0 0 0 0 3.6512 -11.7377 -1.4596 S 0 0 0 0 0 0 3.5446 -10.1352 -0.7791 C 0 0 0 0 0 0 3.5112 -9.9852 0.5931 N 0 0 0 0 0 0 3.4386 -8.7271 1.0842 C 0 0 0 0 0 0 3.4146 -7.7069 0.1690 N 0 0 0 0 0 0 3.3594 -6.3774 0.4441 N 0 0 0 0 0 0 3.7526 -11.9661 -4.2657 C 0 0 0 0 0 0 4.6746 -11.4271 -5.3675 C 0 0 0 0 0 0 3.9980 -10.4032 -6.2962 C 0 0 0 0 0 0 3.0052 -9.4453 -5.6109 C 0 0 0 0 0 0 3.5354 -8.7654 -4.3383 C 0 0 0 0 0 0 3.3849 3.8720 0.0859 H 0 0 0 0 0 0 2.6681 5.0329 1.1969 H 0 0 0 0 0 0 3.3074 3.5208 1.8299 H 0 0 0 0 0 0 -0.7333 2.1317 0.4796 H 0 0 0 0 0 0 -1.0374 -0.2716 -0.0153 H 0 0 0 0 0 0 3.2413 -0.8147 0.0643 H 0 0 0 0 0 0 3.5488 1.5593 0.5366 H 0 0 0 0 0 0 -0.1811 -3.9399 0.1157 H 0 0 0 0 0 0 -0.6440 -2.4602 1.1104 H 0 0 0 0 0 0 2.5942 -2.2008 -1.4855 H 0 0 0 0 0 0 3.7974 -4.1355 -1.9563 H 0 0 0 0 0 0 3.7454 -3.8648 -0.2049 H 0 0 0 0 0 0 3.4084 -8.5186 2.1433 H 0 0 0 0 0 0 4.1570 -12.9173 -3.9173 H 0 0 0 0 0 0 2.7650 -12.1971 -4.6663 H 0 0 0 0 0 0 5.5699 -10.9987 -4.9141 H 0 0 0 0 0 0 5.0249 -12.2578 -5.9813 H 0 0 0 0 0 0 4.7722 -9.8270 -6.8045 H 0 0 0 0 0 0 3.4631 -10.9362 -7.0834 H 0 0 0 0 0 0 2.7444 -8.6709 -6.3332 H 0 0 0 0 0 0 2.0679 -9.9565 -5.3868 H 0 0 0 0 0 0 4.5285 -8.3540 -4.5204 H 0 0 0 0 0 0 2.8940 -7.9052 -4.1471 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02264057 > 71.016 > 7.07866e-05 > 1 > ZINC02264057-685 $$$$ ZINC02264985 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0826 2.5965 -0.0972 C 0 0 0 0 0 0 0.9221 1.3974 -1.0356 C 0 0 0 0 0 0 0.0608 1.7539 -2.1053 O 0 0 0 0 0 0 -0.2183 0.8487 -3.0626 C 0 0 0 0 0 0 0.2300 -0.2967 -3.0514 O 0 0 0 0 0 0 -1.1232 1.3867 -4.1142 C 0 0 0 0 0 0 -1.7569 2.6299 -3.9825 C 0 0 0 0 0 0 -2.5898 3.1229 -4.9111 N 0 0 0 0 0 0 -2.8074 2.3930 -6.0013 C 0 0 0 0 0 0 -2.2675 1.1988 -6.2171 N 0 0 0 0 0 0 -1.4167 0.7020 -5.3065 C 0 0 0 0 0 0 -0.8815 -0.5244 -5.6204 O 0 0 0 0 0 0 0.1451 -0.5569 -6.5325 C 0 0 0 0 0 0 -0.0821 -0.2899 -7.8993 C 0 0 0 0 0 0 0.9816 -0.3334 -8.8201 C 0 0 0 0 0 0 2.2887 -0.6483 -8.3919 C 0 0 0 0 0 0 2.5096 -0.9440 -7.0250 C 0 0 0 0 0 0 1.4437 -0.8984 -6.1060 C 0 0 0 0 0 0 3.3064 -0.6859 -9.3841 N 0 0 0 0 0 0 4.6419 -0.6484 -9.2372 C 0 0 0 0 0 0 5.2312 -0.5531 -8.1644 O 0 0 0 0 0 0 5.4510 -0.7121 -10.5254 C 0 0 0 0 0 0 -3.6573 2.9287 -7.0122 N 0 0 0 0 0 0 -4.8446 3.6413 -6.8806 C 0 0 0 0 0 0 -5.2802 3.9440 -8.1419 C 0 0 0 0 0 0 -4.2987 3.3760 -8.9973 C 0 0 0 0 0 0 -3.3372 2.7764 -8.3238 N 0 0 0 0 0 0 -4.2447 3.3862 -10.4942 C 0 0 0 0 0 0 -5.4767 3.9701 -5.5662 C 0 0 0 0 0 0 1.5119 3.4502 -0.6221 H 0 0 0 0 0 0 0.1214 2.9029 0.3161 H 0 0 0 0 0 0 1.7416 2.3506 0.7355 H 0 0 0 0 0 0 0.5067 0.5468 -0.4931 H 0 0 0 0 0 0 1.8939 1.0937 -1.4282 H 0 0 0 0 0 0 -1.6177 3.2557 -3.1132 H 0 0 0 0 0 0 -1.0771 -0.0405 -8.2420 H 0 0 0 0 0 0 0.7779 -0.1137 -9.8576 H 0 0 0 0 0 0 3.4867 -1.2175 -6.6564 H 0 0 0 0 0 0 1.6269 -1.1306 -5.0672 H 0 0 0 0 0 0 2.9796 -0.6978 -10.3362 H 0 0 0 0 0 0 5.2312 0.1472 -11.1588 H 0 0 0 0 0 0 6.5185 -0.7048 -10.3027 H 0 0 0 0 0 0 5.2261 -1.6257 -11.0756 H 0 0 0 0 0 0 -6.1715 4.4891 -8.4145 H 0 0 0 0 0 0 -3.3439 3.8876 -10.8480 H 0 0 0 0 0 0 -4.2388 2.3708 -10.8904 H 0 0 0 0 0 0 -5.1042 3.9050 -10.9177 H 0 0 0 0 0 0 -4.8979 4.7286 -5.0387 H 0 0 0 0 0 0 -6.4870 4.3548 -5.7039 H 0 0 0 0 0 0 -5.5390 3.0872 -4.9298 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 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 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 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 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02264985 > -84.1925 > 0.00011368 > 1 > ZINC02264985-686 $$$$ ZINC02265575 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.4338 4.4108 1.4489 C 0 0 0 0 0 0 3.2895 3.3969 1.4019 C 0 0 0 0 0 0 2.3137 3.8672 0.4835 O 0 0 0 0 0 0 1.1838 3.1053 0.2818 C 0 0 0 0 0 0 0.2376 3.6033 -0.6353 C 0 0 0 0 0 0 -0.9487 2.8952 -0.9061 C 0 0 0 0 0 0 -1.2071 1.6708 -0.2542 C 0 0 0 0 0 0 -0.2616 1.1602 0.6601 C 0 0 0 0 0 0 0.9240 1.8720 0.9294 C 0 0 0 0 0 0 -2.4491 0.9326 -0.5450 C 0 0 0 0 0 0 -2.4515 -0.4136 -0.6571 C 0 0 0 0 0 0 -3.8977 -1.4028 -0.9377 S 0 0 0 0 0 0 -5.1573 -0.1798 -0.9600 C 0 0 0 0 0 0 -6.4589 -0.4196 -1.1130 N 0 0 0 0 0 0 -7.0625 0.8201 -1.0566 N 0 0 0 0 0 0 -6.0739 1.7050 -0.8859 C 0 0 0 0 0 0 -4.8596 1.1203 -0.8035 N 0 0 0 0 0 0 -3.6083 1.6961 -0.5943 N 0 0 0 0 0 0 -6.3116 3.1414 -0.7942 C 0 0 0 0 0 0 -7.3293 3.6285 0.0493 C 0 0 0 0 0 0 -7.5582 5.0198 0.1717 C 0 0 0 0 0 0 -6.7513 5.9129 -0.5714 C 0 0 0 0 0 0 -5.7331 5.4386 -1.4290 C 0 0 0 0 0 0 -5.5237 4.0438 -1.5378 C 0 0 0 0 0 0 -4.9984 6.3798 -2.1203 O 0 0 0 0 0 0 -3.9815 5.9339 -3.0048 C 0 0 0 0 0 0 -6.9419 7.2646 -0.4513 O 0 0 0 0 0 0 -7.9864 7.7567 -1.2734 C 0 0 0 0 0 0 -8.5290 5.5671 0.9853 O 0 0 0 0 0 0 -9.3708 4.6896 1.7184 C 0 0 0 0 0 0 4.8900 4.5293 0.4659 H 0 0 0 0 0 0 4.0751 5.3884 1.7717 H 0 0 0 0 0 0 5.2107 4.0918 2.1437 H 0 0 0 0 0 0 2.8552 3.2878 2.3969 H 0 0 0 0 0 0 3.6732 2.4255 1.0861 H 0 0 0 0 0 0 0.4312 4.5392 -1.1389 H 0 0 0 0 0 0 -1.6470 3.2928 -1.6272 H 0 0 0 0 0 0 -0.4440 0.2263 1.1715 H 0 0 0 0 0 0 1.6180 1.4493 1.6393 H 0 0 0 0 0 0 -1.5304 -0.9738 -0.5878 H 0 0 0 0 0 0 -3.5863 2.6836 -0.3810 H 0 0 0 0 0 0 -7.9190 2.9091 0.5978 H 0 0 0 0 0 0 -4.7694 3.6424 -2.1967 H 0 0 0 0 0 0 -3.2065 5.3787 -2.4747 H 0 0 0 0 0 0 -4.3908 5.3143 -3.8038 H 0 0 0 0 0 0 -3.5068 6.7981 -3.4695 H 0 0 0 0 0 0 -8.0666 8.8368 -1.1534 H 0 0 0 0 0 0 -7.7884 7.5496 -2.3261 H 0 0 0 0 0 0 -8.9483 7.3176 -1.0059 H 0 0 0 0 0 0 -8.7993 4.0857 2.4245 H 0 0 0 0 0 0 -10.0874 5.2766 2.2929 H 0 0 0 0 0 0 -9.9381 4.0341 1.0563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02265575 > 34.2886 > 0.000113534 > 1 > ZINC02265575-687 $$$$ ZINC02265866 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.7033 -4.3375 -0.1208 C 0 0 0 0 0 0 3.6656 -3.2964 1.0136 C 0 0 0 0 0 0 3.1531 -1.9814 0.5563 N 0 0 0 0 0 0 1.8175 -1.7413 0.6682 C 0 0 0 0 0 0 1.0002 -2.5675 1.0821 O 0 0 0 0 0 0 1.3560 -0.3763 0.2715 C 0 0 0 0 0 0 0.0091 0.0197 0.3675 C 0 0 0 0 0 0 -0.3403 1.3279 -0.0226 C 0 0 0 0 0 0 0.6845 2.1781 -0.4973 C 0 0 0 0 0 0 1.9732 1.7928 -0.5844 N 0 0 0 0 0 0 2.3020 0.5409 -0.2108 C 0 0 0 0 0 0 3.6468 0.1914 -0.3324 N 0 0 0 0 0 0 4.0377 -0.9956 0.0187 C 0 0 0 0 0 0 5.7788 -1.5442 -0.1502 S 0 0 0 0 0 0 6.5367 -0.0828 -0.9298 C 0 0 0 0 0 0 8.0317 -0.2308 -1.2045 C 0 0 0 0 0 0 8.5022 0.2820 -2.2159 O 0 0 0 0 0 0 8.7473 -0.9018 -0.2826 N 0 0 0 0 0 0 10.1367 -1.2034 -0.2469 C 0 0 0 0 0 0 10.6576 -1.6874 0.9714 C 0 0 0 0 0 0 12.0202 -2.0233 1.0898 C 0 0 0 0 0 0 12.8912 -1.8863 -0.0179 C 0 0 0 0 0 0 12.3667 -1.4120 -1.2351 C 0 0 0 0 0 0 11.0052 -1.0750 -1.3565 C 0 0 0 0 0 0 14.2343 -2.1907 0.0069 O 0 0 0 0 0 0 14.7936 -2.6597 1.2248 C 0 0 0 0 0 0 0.4038 3.6102 -0.9208 C 0 0 0 0 0 0 -1.0868 3.8899 -1.1665 C 0 0 0 0 0 0 -1.9579 3.3049 -0.0477 C 0 0 0 0 0 0 -1.7909 1.7810 0.0522 C 0 0 0 0 0 0 4.3590 -4.0326 -0.9363 H 0 0 0 0 0 0 4.0634 -5.2981 0.2488 H 0 0 0 0 0 0 2.7082 -4.5013 -0.5368 H 0 0 0 0 0 0 4.6350 -3.2196 1.5038 H 0 0 0 0 0 0 3.0357 -3.6922 1.8130 H 0 0 0 0 0 0 -0.7436 -0.6650 0.7317 H 0 0 0 0 0 0 6.0250 0.1199 -1.8719 H 0 0 0 0 0 0 6.3868 0.7901 -0.2939 H 0 0 0 0 0 0 8.2119 -1.2266 0.5066 H 0 0 0 0 0 0 10.0179 -1.8025 1.8338 H 0 0 0 0 0 0 12.3730 -2.3850 2.0430 H 0 0 0 0 0 0 13.0187 -1.3068 -2.0897 H 0 0 0 0 0 0 10.6559 -0.7270 -2.3165 H 0 0 0 0 0 0 15.8579 -2.8472 1.0828 H 0 0 0 0 0 0 14.6928 -1.9205 2.0206 H 0 0 0 0 0 0 14.3332 -3.5969 1.5400 H 0 0 0 0 0 0 0.7750 4.2630 -0.1304 H 0 0 0 0 0 0 0.9812 3.8451 -1.8157 H 0 0 0 0 0 0 -1.2541 4.9621 -1.2690 H 0 0 0 0 0 0 -1.3820 3.4366 -2.1136 H 0 0 0 0 0 0 -1.6694 3.7626 0.8998 H 0 0 0 0 0 0 -3.0077 3.5566 -0.2032 H 0 0 0 0 0 0 -2.3282 1.3015 -0.7671 H 0 0 0 0 0 0 -2.2425 1.4168 0.9761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 13 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 36 1 0 0 0 8 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 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 37 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 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 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02265866 > -32.7897 > 9.91886e-05 > 1 > ZINC02265866-688 $$$$ ZINC02275041 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.5548 5.9264 0.2129 C 0 0 0 0 0 0 -3.8587 4.6029 -0.1163 C 0 0 0 0 0 0 -2.4568 4.7704 0.0035 O 0 0 0 0 0 0 -1.6470 3.7192 -0.2443 C 0 0 0 0 0 0 -2.0432 2.6022 -0.5747 O 0 0 0 0 0 0 -0.2303 4.0576 -0.0762 C 0 0 0 0 0 0 0.9208 3.3226 -0.2126 C 0 0 0 0 0 0 2.0471 4.1810 0.0799 C 0 0 0 0 0 0 3.4578 4.0553 0.1263 C 0 0 0 0 0 0 4.2992 5.1356 0.4611 C 0 0 0 0 0 0 3.7227 6.3934 0.7641 C 0 0 0 0 0 0 2.3261 6.5567 0.7306 C 0 0 0 0 0 0 1.5087 5.4652 0.3942 C 0 0 0 0 0 0 0.1373 5.3449 0.2882 N 0 0 0 0 0 0 -0.5567 6.0607 0.4432 H 0 0 0 0 0 0 5.6524 4.8821 0.4692 O 0 0 0 0 0 0 6.5333 5.9441 0.8043 C 0 0 0 0 0 0 0.9360 1.9564 -0.5764 N 0 0 0 0 0 0 2.0465 1.4271 -0.7617 N 0 0 0 0 0 0 2.1056 0.0985 -1.1201 N 0 0 0 0 0 0 0.8999 -0.6487 -1.5323 C 0 0 0 0 0 0 1.1710 -1.5769 -2.7315 C 0 0 0 0 0 0 2.4325 -2.3087 -2.5876 N 0 0 0 0 0 0 3.5855 -1.4128 -2.4603 C 0 0 0 0 0 0 3.4445 -0.4838 -1.2390 C 0 0 0 0 0 0 2.5023 -3.6357 -2.3237 C 0 0 0 0 0 0 3.6122 -4.3951 -2.7599 C 0 0 0 0 0 0 3.6930 -5.7750 -2.4883 C 0 0 0 0 0 0 2.6634 -6.4150 -1.7740 C 0 0 0 0 0 0 1.5529 -5.6710 -1.3344 C 0 0 0 0 0 0 1.4729 -4.2917 -1.6089 C 0 0 0 0 0 0 -4.3281 6.2469 1.2299 H 0 0 0 0 0 0 -4.2392 6.7163 -0.4691 H 0 0 0 0 0 0 -5.6368 5.8253 0.1283 H 0 0 0 0 0 0 -4.1088 4.2877 -1.1305 H 0 0 0 0 0 0 -4.1976 3.8197 0.5637 H 0 0 0 0 0 0 3.9120 3.1041 -0.1002 H 0 0 0 0 0 0 4.3312 7.2459 1.0253 H 0 0 0 0 0 0 1.8901 7.5157 0.9630 H 0 0 0 0 0 0 6.3494 6.3104 1.8152 H 0 0 0 0 0 0 7.5612 5.5837 0.7667 H 0 0 0 0 0 0 6.4479 6.7706 0.0976 H 0 0 0 0 0 0 0.5682 -1.2387 -0.6779 H 0 0 0 0 0 0 0.0803 0.0228 -1.7889 H 0 0 0 0 0 0 1.2428 -0.9705 -3.6355 H 0 0 0 0 0 0 0.3291 -2.2493 -2.8984 H 0 0 0 0 0 0 3.6520 -0.8114 -3.3679 H 0 0 0 0 0 0 4.5255 -1.9585 -2.3856 H 0 0 0 0 0 0 4.1932 0.3086 -1.2819 H 0 0 0 0 0 0 3.6391 -1.0515 -0.3287 H 0 0 0 0 0 0 4.4048 -3.9305 -3.3262 H 0 0 0 0 0 0 4.5453 -6.3418 -2.8330 H 0 0 0 0 0 0 2.7249 -7.4733 -1.5644 H 0 0 0 0 0 0 0.7613 -6.1559 -0.7824 H 0 0 0 0 0 0 0.6186 -3.7416 -1.2455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 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 16 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02275041 > 19.32 > 7.94243e-05 > 1 > ZINC02275041-689 $$$$ ZINC02294814 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9092 17.8855 2.1541 C 0 0 0 0 0 0 1.5171 17.6647 1.5560 C 0 0 0 0 0 0 1.3490 16.2888 1.2630 O 0 0 0 0 0 0 0.1889 15.8634 0.7258 C 0 0 0 0 0 0 -0.7547 16.6127 0.4673 O 0 0 0 0 0 0 0.1658 14.3922 0.4766 C 0 0 0 0 0 0 -0.9901 13.8054 -0.0870 C 0 0 0 0 0 0 -1.0463 12.4201 -0.3345 C 0 0 0 0 0 0 0.0588 11.5984 -0.0212 C 0 0 0 0 0 0 1.2176 12.1768 0.5423 C 0 0 0 0 0 0 1.2699 13.5625 0.7891 C 0 0 0 0 0 0 0.0048 10.1937 -0.2712 N 0 0 0 0 0 0 -0.3008 9.3607 0.7659 C 0 0 0 0 0 0 -0.5313 9.8183 1.8918 O 0 0 0 0 0 0 -0.3566 7.9121 0.4911 C 0 0 0 0 0 0 -0.6437 7.0592 1.5088 C 0 0 0 0 0 0 -0.8193 5.5956 1.4993 C 0 0 0 0 0 0 -1.7794 4.9837 0.6663 C 0 0 0 0 0 0 -1.9606 3.5892 0.6823 C 0 0 0 0 0 0 -1.1875 2.7814 1.5488 C 0 0 0 0 0 0 -0.2433 3.3990 2.3919 C 0 0 0 0 0 0 -0.0506 4.8034 2.3819 C 0 0 0 0 0 0 0.8585 5.4575 3.1894 O 0 0 0 0 0 0 1.6450 4.6840 4.0836 C 0 0 0 0 0 0 -1.2958 1.4103 1.6333 O 0 0 0 0 0 0 -2.2115 0.7561 0.7672 C 0 0 0 0 0 0 -0.0489 7.4844 -0.8840 C 0 0 0 0 0 0 -0.0156 6.3242 -1.2876 O 0 0 0 0 0 0 0.2214 8.4518 -1.7644 N 0 0 0 0 0 0 0.2646 9.7674 -1.5354 C 0 0 0 0 0 0 0.5353 10.5219 -2.4677 O 0 0 0 0 0 0 3.0670 18.9378 2.3901 H 0 0 0 0 0 0 3.0355 17.3136 3.0737 H 0 0 0 0 0 0 3.6885 17.5783 1.4564 H 0 0 0 0 0 0 1.4004 18.2544 0.6454 H 0 0 0 0 0 0 0.7489 17.9903 2.2591 H 0 0 0 0 0 0 -1.8442 14.4208 -0.3333 H 0 0 0 0 0 0 -1.9403 11.9949 -0.7668 H 0 0 0 0 0 0 2.0697 11.5612 0.7914 H 0 0 0 0 0 0 2.1682 13.9778 1.2225 H 0 0 0 0 0 0 -0.8266 7.4844 2.4860 H 0 0 0 0 0 0 -2.3796 5.5843 -0.0006 H 0 0 0 0 0 0 -2.6990 3.1657 0.0193 H 0 0 0 0 0 0 0.3279 2.7586 3.0451 H 0 0 0 0 0 0 1.0225 4.1508 4.8035 H 0 0 0 0 0 0 2.2724 3.9704 3.5477 H 0 0 0 0 0 0 2.3048 5.3449 4.6454 H 0 0 0 0 0 0 -2.1652 -0.3190 0.9406 H 0 0 0 0 0 0 -1.9642 0.9316 -0.2808 H 0 0 0 0 0 0 -3.2369 1.0763 0.9561 H 0 0 0 0 0 0 0.4276 8.1564 -2.7051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 30 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 27 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 M END > ZINC02294814 > 3.19088 > 0.000118621 > 1 > ZINC02294814-690 $$$$ ZINC02305465 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.5783 -7.5340 3.7911 C 0 0 0 0 0 0 4.8096 -6.0449 3.5219 C 0 0 0 0 0 0 3.6038 -5.4636 3.0572 O 0 0 0 0 0 0 3.5776 -4.1516 2.7551 C 0 0 0 0 0 0 4.5526 -3.4053 2.8586 O 0 0 0 0 0 0 2.2522 -3.6745 2.2775 C 0 0 0 0 0 0 1.1983 -4.5110 2.1632 C 0 0 0 0 0 0 2.2036 -2.3252 1.9642 N 0 0 0 0 0 0 1.0701 -1.6920 1.4253 N 0 0 0 0 0 0 1.1483 -0.4388 0.8330 C 0 0 0 0 0 0 2.2758 0.2157 0.8005 N 0 0 0 0 0 0 2.1829 1.4536 0.2133 C 0 0 0 0 0 0 1.0684 2.0464 -0.3136 C 0 0 0 0 0 0 1.3095 3.3523 -0.8464 C 0 0 0 0 0 0 2.6202 3.7218 -0.7174 C 0 0 0 0 0 0 3.5762 2.4905 0.0640 S 0 0 0 0 0 0 3.1868 5.0288 -1.1612 C 0 0 0 0 0 0 2.2850 5.6017 -2.1149 O 0 0 0 0 0 0 0.9013 5.6885 -1.7490 C 0 0 0 0 0 0 0.3208 4.2687 -1.5046 C 0 0 0 0 0 0 0.7214 6.5983 -0.5171 C 0 0 0 0 0 0 0.2229 6.3388 -2.9643 C 0 0 0 0 0 0 -0.1976 1.2652 -0.2660 C 0 0 0 0 0 0 -1.2524 1.7240 -0.7159 O 0 0 0 0 0 0 -0.0954 0.0279 0.3051 N 0 0 0 0 0 0 -1.2566 -0.8045 0.3146 C 0 0 0 0 0 0 -1.3312 -1.9289 -0.5403 C 0 0 0 0 0 0 -2.4542 -2.7771 -0.4972 C 0 0 0 0 0 0 -3.5076 -2.5071 0.3974 C 0 0 0 0 0 0 -3.4404 -1.3866 1.2478 C 0 0 0 0 0 0 -2.3183 -0.5368 1.2084 C 0 0 0 0 0 0 3.8052 -7.6800 4.5458 H 0 0 0 0 0 0 4.2664 -8.0520 2.8840 H 0 0 0 0 0 0 5.4912 -8.0087 4.1507 H 0 0 0 0 0 0 5.5954 -5.9141 2.7763 H 0 0 0 0 0 0 5.1354 -5.5429 4.4342 H 0 0 0 0 0 0 1.2724 -5.5594 2.4157 H 0 0 0 0 0 0 0.2345 -4.1769 1.8152 H 0 0 0 0 0 0 3.0695 -1.7879 1.9935 H 0 0 0 0 0 0 0.1926 -2.1866 1.4924 H 0 0 0 0 0 0 3.3333 5.6957 -0.3116 H 0 0 0 0 0 0 4.1597 4.8856 -1.6315 H 0 0 0 0 0 0 0.0370 3.8230 -2.4586 H 0 0 0 0 0 0 -0.6016 4.3325 -0.9264 H 0 0 0 0 0 0 1.2007 7.5657 -0.6686 H 0 0 0 0 0 0 -0.3343 6.7806 -0.3145 H 0 0 0 0 0 0 1.1455 6.1533 0.3831 H 0 0 0 0 0 0 0.3780 5.7461 -3.8665 H 0 0 0 0 0 0 -0.8522 6.4402 -2.8140 H 0 0 0 0 0 0 0.6283 7.3326 -3.1564 H 0 0 0 0 0 0 -0.5301 -2.1414 -1.2352 H 0 0 0 0 0 0 -2.5118 -3.6315 -1.1567 H 0 0 0 0 0 0 -4.3729 -3.1546 0.4250 H 0 0 0 0 0 0 -4.2534 -1.1747 1.9275 H 0 0 0 0 0 0 -2.2774 0.3232 1.8624 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 25 1 0 0 0 10 11 2 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 23 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 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 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02305465 > 28.4034 > 8.34259e-05 > 1 > ZINC02305465-691 $$$$ ZINC02305771 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.4579 5.5690 -6.5802 C 0 0 0 0 0 0 4.9553 5.7154 -6.3908 C 0 0 0 0 0 0 5.7405 5.0935 -5.5066 C 0 0 0 0 0 0 7.1074 5.5761 -5.7145 C 0 0 0 0 0 0 8.1253 5.2894 -5.0839 O 0 0 0 0 0 0 7.0282 6.4526 -6.7439 N 0 0 0 0 0 0 5.7006 6.5618 -7.1676 N 0 0 0 0 0 0 5.2992 7.9358 -7.4622 C 0 0 0 0 0 0 8.1171 7.0144 -7.4755 C 0 0 0 0 0 0 8.0714 7.0589 -8.8881 C 0 0 0 0 0 0 9.1307 7.6313 -9.6192 C 0 0 0 0 0 0 10.2439 8.1672 -8.9442 C 0 0 0 0 0 0 10.2972 8.1295 -7.5379 C 0 0 0 0 0 0 9.2381 7.5575 -6.8064 C 0 0 0 0 0 0 5.3045 4.1791 -4.5510 N 0 0 0 0 0 0 6.0964 3.3092 -3.8003 C 0 0 0 0 0 0 5.6834 2.4150 -2.8654 C 0 0 0 0 0 0 6.6733 1.5798 -2.1796 C 0 0 0 0 0 0 7.8838 1.6040 -2.3948 O 0 0 0 0 0 0 6.2063 0.7384 -1.2577 N 0 0 0 0 0 0 4.9348 0.5637 -0.8880 C 0 0 0 0 0 0 4.7075 -0.2645 -0.0096 O 0 0 0 0 0 0 3.9725 1.3114 -1.5093 N 0 0 0 0 0 0 4.2655 2.2271 -2.4896 C 0 0 0 0 0 0 3.3728 2.8800 -3.0488 O 0 0 0 0 0 0 2.5394 1.1239 -1.1091 C 0 0 0 0 0 0 2.2443 1.5288 0.3574 C 0 0 0 0 0 0 0.7393 1.4344 0.6589 C 0 0 0 0 0 0 0.1940 0.0314 0.3424 C 0 0 0 0 0 0 0.4805 -0.3672 -1.1153 C 0 0 0 0 0 0 1.9834 -0.2864 -1.4306 C 0 0 0 0 0 0 3.1940 4.5156 -6.6777 H 0 0 0 0 0 0 2.9254 5.9781 -5.7213 H 0 0 0 0 0 0 3.1138 6.0818 -7.4784 H 0 0 0 0 0 0 5.4014 8.1387 -8.5282 H 0 0 0 0 0 0 4.2594 8.1141 -7.1881 H 0 0 0 0 0 0 5.9075 8.6597 -6.9176 H 0 0 0 0 0 0 7.2263 6.6423 -9.4166 H 0 0 0 0 0 0 9.0906 7.6550 -10.6985 H 0 0 0 0 0 0 11.0586 8.6034 -9.5045 H 0 0 0 0 0 0 11.1518 8.5366 -7.0173 H 0 0 0 0 0 0 9.2925 7.5353 -5.7271 H 0 0 0 0 0 0 4.2989 4.0901 -4.4341 H 0 0 0 0 0 0 7.1512 3.3784 -4.0236 H 0 0 0 0 0 0 6.8897 0.1696 -0.7844 H 0 0 0 0 0 0 1.8942 1.7865 -1.6859 H 0 0 0 0 0 0 2.5875 2.5475 0.5423 H 0 0 0 0 0 0 2.7762 0.8907 1.0631 H 0 0 0 0 0 0 0.1986 2.1787 0.0725 H 0 0 0 0 0 0 0.5553 1.6766 1.7063 H 0 0 0 0 0 0 0.6477 -0.6972 1.0161 H 0 0 0 0 0 0 -0.8795 -0.0014 0.5324 H 0 0 0 0 0 0 0.1165 -1.3782 -1.3020 H 0 0 0 0 0 0 -0.0732 0.2876 -1.7898 H 0 0 0 0 0 0 2.4967 -1.0582 -0.8571 H 0 0 0 0 0 0 2.1458 -0.5235 -2.4828 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 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 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 24 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 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02305771 > 50.775 > 0.000101846 > 1 > ZINC02305771-692 $$$$ ZINC02312045 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -3.8905 -1.6659 5.4070 C 0 0 0 0 0 0 -2.5366 -1.5944 4.6956 C 0 0 0 0 0 0 -1.8882 -0.3849 5.0475 O 0 0 0 0 0 0 -0.6804 -0.1086 4.5131 C 0 0 0 0 0 0 -0.0880 -0.8444 3.7247 O 0 0 0 0 0 0 -0.1523 1.1795 4.9723 C 0 0 0 0 0 0 0.9875 1.8768 4.6615 C 0 0 0 0 0 0 0.9896 3.1099 5.4129 C 0 0 0 0 0 0 1.8463 4.2302 5.5503 C 0 0 0 0 0 0 1.5224 5.2996 6.4066 C 0 0 0 0 0 0 0.3295 5.2778 7.1524 C 0 0 0 0 0 0 -0.5450 4.1802 7.0443 C 0 0 0 0 0 0 -0.2124 3.1171 6.1863 C 0 0 0 0 0 0 -0.8666 1.9376 5.8896 N 0 0 0 0 0 0 -1.7515 1.6175 6.2541 H 0 0 0 0 0 0 2.3638 6.3531 6.5144 F 0 0 0 0 0 0 1.9527 1.4259 3.7356 N 0 0 0 0 0 0 2.7225 2.2848 3.2700 N 0 0 0 0 0 0 3.5265 1.9682 2.1932 N 0 0 2 0 0 0 4.0488 3.1274 1.4723 C 0 0 0 0 0 0 3.2932 3.3510 0.1401 C 0 0 1 0 0 0 3.8330 4.1209 -0.4127 H 0 0 0 0 0 0 3.2648 2.0674 -0.6960 C 0 0 0 0 0 0 2.5258 1.0032 0.1252 C 0 0 1 0 0 0 2.4860 0.0856 -0.4635 H 0 0 0 0 0 0 3.3050 0.7243 1.4295 C 0 0 0 0 0 0 1.0923 1.4301 0.4385 C 0 0 0 0 0 0 0.1113 0.5193 0.5787 C 0 0 0 0 0 0 -1.2054 0.9518 0.9734 C 0 0 0 0 0 0 -1.4442 2.2528 1.2163 C 0 0 0 0 0 0 -0.4030 3.2683 1.0543 C 0 0 0 0 0 0 -0.6420 4.4623 1.2432 O 0 0 0 0 0 0 0.8274 2.8185 0.6509 N 0 0 0 0 0 0 1.8501 3.8528 0.3541 C 0 0 0 0 0 0 -4.5299 -0.8310 5.1196 H 0 0 0 0 0 0 -4.4123 -2.5887 5.1532 H 0 0 0 0 0 0 -3.7669 -1.6398 6.4899 H 0 0 0 0 0 0 -2.6770 -1.6387 3.6144 H 0 0 0 0 0 0 -1.9148 -2.4443 4.9810 H 0 0 0 0 0 0 2.7675 4.2735 4.9922 H 0 0 0 0 0 0 0.0939 6.1065 7.8044 H 0 0 0 0 0 0 -1.4602 4.1616 7.6153 H 0 0 0 0 0 0 5.1064 2.9507 1.2736 H 0 0 0 0 0 0 3.9970 4.0165 2.1032 H 0 0 0 0 0 0 4.2781 1.7377 -0.9287 H 0 0 0 0 0 0 2.7610 2.2370 -1.6486 H 0 0 0 0 0 0 2.8055 -0.0405 2.0246 H 0 0 0 0 0 0 4.2830 0.3089 1.1850 H 0 0 0 0 0 0 0.3185 -0.5346 0.4557 H 0 0 0 0 0 0 -1.9941 0.2247 1.0972 H 0 0 0 0 0 0 -2.4277 2.5707 1.5263 H 0 0 0 0 0 0 1.8605 4.6107 1.1401 H 0 0 0 0 0 0 1.5242 4.3677 -0.5509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 52 1 0 0 0 34 53 1 0 0 0 M END > ZINC02312045 > 21_S_20_34_23_22 > 24_S_27_26_23_25 > 26.5041 > 9.77881e-05 > 1 > 19_R_18_26_20 > 21_S_20_34_23_22 > 24_S_27_26_23_25 > 19_R_18_26_20 > 21_S_20_34_23_22 > 24_S_27_26_23_25 > ZINC02312045-693 $$$$ ZINC02325561 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.2836 11.0014 2.9577 C 0 0 0 0 0 0 5.5205 10.8625 2.2752 O 0 0 0 0 0 0 5.5949 9.9703 1.2248 C 0 0 0 0 0 0 4.5216 9.1391 0.8224 C 0 0 0 0 0 0 4.6665 8.2505 -0.2625 C 0 0 0 0 0 0 5.8970 8.1867 -0.9498 C 0 0 0 0 0 0 6.9832 9.0083 -0.5659 C 0 0 0 0 0 0 6.8208 9.8914 0.5246 C 0 0 0 0 0 0 7.8691 10.6949 0.8922 O 0 0 0 0 0 0 8.6240 10.1666 1.9685 C 0 0 0 0 0 0 8.2137 8.9925 -1.1903 O 0 0 0 0 0 0 8.3715 8.1903 -2.3503 C 0 0 0 0 0 0 3.4992 7.3537 -0.6736 C 0 0 2 0 0 0 2.6316 7.6781 -0.0957 H 0 0 0 0 0 0 3.7917 5.8428 -0.3968 C 0 0 2 0 0 0 4.5556 5.8115 0.3827 H 0 0 0 0 0 0 4.3845 5.0800 -1.6055 C 0 0 0 0 0 0 5.1841 4.0110 -1.4517 C 0 0 0 0 0 0 4.0828 5.5712 -2.8725 N 0 0 0 0 0 0 3.4253 6.7697 -3.0987 C 0 0 0 0 0 0 3.1472 7.5569 -2.0665 N 0 0 0 0 0 0 2.5145 8.6584 -2.5304 N 0 0 0 0 0 0 2.4723 8.4263 -3.8440 C 0 0 0 0 0 0 3.0320 7.2479 -4.2643 N 0 0 0 0 0 0 2.5766 5.1825 0.2854 C 0 0 0 0 0 0 2.2196 5.5883 1.3892 O 0 0 0 0 0 0 1.9794 4.1791 -0.3834 N 0 0 0 0 0 0 0.8515 3.3913 -0.0273 C 0 0 0 0 0 0 -0.0832 3.7579 0.9724 C 0 0 0 0 0 0 -1.1856 2.9271 1.2532 C 0 0 0 0 0 0 -1.3699 1.7307 0.5377 C 0 0 0 0 0 0 -0.4525 1.3649 -0.4635 C 0 0 0 0 0 0 0.6509 2.1932 -0.7471 C 0 0 0 0 0 0 -2.4297 0.9343 0.8082 F 0 0 0 0 0 0 3.4897 11.3250 2.2832 H 0 0 0 0 0 0 3.9900 10.0703 3.4441 H 0 0 0 0 0 0 4.3854 11.7599 3.7337 H 0 0 0 0 0 0 3.5737 9.1685 1.3374 H 0 0 0 0 0 0 5.9902 7.4952 -1.7719 H 0 0 0 0 0 0 8.0199 10.0675 2.8712 H 0 0 0 0 0 0 9.0376 9.1893 1.7156 H 0 0 0 0 0 0 9.4550 10.8348 2.1934 H 0 0 0 0 0 0 8.2536 7.1306 -2.1205 H 0 0 0 0 0 0 7.6641 8.4736 -3.1311 H 0 0 0 0 0 0 9.3759 8.3308 -2.7494 H 0 0 0 0 0 0 5.4348 3.6380 -0.4673 H 0 0 0 0 0 0 5.6132 3.4895 -2.2959 H 0 0 0 0 0 0 4.3791 5.0805 -3.7043 H 0 0 0 0 0 0 2.0213 9.1325 -4.5263 H 0 0 0 0 0 0 2.4376 3.9304 -1.2473 H 0 0 0 0 0 0 0.0167 4.6740 1.5345 H 0 0 0 0 0 0 -1.8945 3.2082 2.0178 H 0 0 0 0 0 0 -0.6006 0.4467 -1.0120 H 0 0 0 0 0 0 1.3432 1.8933 -1.5199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02325561 > 13_S_21_5_15_14 > 15_R_25_17_13_16 > 33.502 > 7.12528e-05 > 1 > 13_S_21_5_15_14 > 15_R_25_17_13_16 > 13_S_21_5_15_14 > 15_R_25_17_13_16 > ZINC02325561-694 $$$$ ZINC02327018 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 14.0920 -6.8864 -5.5902 C 0 0 0 0 0 0 13.7465 -6.7628 -4.2194 O 0 0 0 0 0 0 12.4225 -6.5573 -3.8894 C 0 0 0 0 0 0 11.3800 -6.4763 -4.8461 C 0 0 0 0 0 0 10.0499 -6.2653 -4.4407 C 0 0 0 0 0 0 9.7413 -6.1335 -3.0740 C 0 0 0 0 0 0 10.7725 -6.2111 -2.1167 C 0 0 0 0 0 0 12.1167 -6.4226 -2.5150 C 0 0 0 0 0 0 13.1706 -6.5080 -1.6283 O 0 0 0 0 0 0 12.9079 -6.3419 -0.2437 C 0 0 0 0 0 0 8.3083 -5.9024 -2.6345 C 0 0 0 0 0 0 7.9790 -4.4082 -2.5098 C 0 0 0 0 0 0 6.6004 -4.2113 -2.0867 N 0 0 0 0 0 0 6.0317 -3.0218 -1.8639 C 0 0 0 0 0 0 6.6312 -1.9553 -1.9963 O 0 0 0 0 0 0 4.5855 -3.0991 -1.4340 C 0 0 0 0 0 0 3.8451 -1.9665 -1.1625 N 0 0 0 0 0 0 2.7407 -2.5591 -0.8574 C 0 0 0 0 0 0 1.5699 -1.7928 -0.4730 C 0 0 0 0 0 0 1.2564 -0.4230 -0.3189 C 0 0 0 0 0 0 -0.0358 -0.2730 0.0743 C 0 0 0 0 0 0 -0.9392 -1.7817 0.2832 S 0 0 0 0 0 0 0.5189 -2.6580 -0.1949 C 0 0 0 0 0 0 0.5018 -4.0376 -0.2499 N 0 0 0 0 0 0 1.6426 -4.6662 -0.6200 C 0 0 0 0 0 0 2.7268 -3.8747 -0.9106 N 0 0 0 0 0 0 3.9623 -4.2954 -1.2994 N 0 0 0 0 0 0 -0.4385 1.1345 0.2613 C 0 0 0 0 0 0 0.8934 1.9042 0.0299 C 0 0 0 0 0 0 1.9553 0.8781 -0.4675 C 0 0 0 0 0 0 15.1681 -7.0364 -5.6764 H 0 0 0 0 0 0 13.6021 -7.7463 -6.0489 H 0 0 0 0 0 0 13.8398 -5.9836 -6.1481 H 0 0 0 0 0 0 11.5756 -6.5726 -5.9024 H 0 0 0 0 0 0 9.2701 -6.2041 -5.1863 H 0 0 0 0 0 0 10.5112 -6.1037 -1.0756 H 0 0 0 0 0 0 12.4827 -5.3597 -0.0332 H 0 0 0 0 0 0 12.2374 -7.1166 0.1305 H 0 0 0 0 0 0 13.8432 -6.4210 0.3103 H 0 0 0 0 0 0 8.1466 -6.4060 -1.6803 H 0 0 0 0 0 0 7.6369 -6.3785 -3.3507 H 0 0 0 0 0 0 8.1372 -3.9056 -3.4659 H 0 0 0 0 0 0 8.6486 -3.9333 -1.7900 H 0 0 0 0 0 0 5.9886 -5.0023 -1.9394 H 0 0 0 0 0 0 1.7114 -5.7418 -0.6875 H 0 0 0 0 0 0 -1.1947 1.4154 -0.4724 H 0 0 0 0 0 0 -0.8429 1.3056 1.2596 H 0 0 0 0 0 0 0.7715 2.7360 -0.6644 H 0 0 0 0 0 0 1.2278 2.3279 0.9777 H 0 0 0 0 0 0 2.8700 0.9165 0.1254 H 0 0 0 0 0 0 2.2228 1.0563 -1.5095 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 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 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 2 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02327018 > 84.7222 > 8.16131e-05 > 1 > ZINC02327018-695 $$$$ ZINC02335866 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.1773 -4.2594 4.5759 C 0 0 0 0 0 0 -0.9536 -2.9469 4.7040 C 0 0 0 0 0 0 -0.3036 -1.9614 3.9102 O 0 0 0 0 0 0 -0.8540 -0.6965 3.8631 C 0 0 0 0 0 0 -0.2509 0.2863 3.0487 C 0 0 0 0 0 0 -0.7319 1.5457 2.9820 N 0 0 0 0 0 0 -1.8352 1.8311 3.7108 C 0 0 0 0 0 0 -2.3869 3.1270 3.6618 C 0 0 0 0 0 0 -3.5357 3.4530 4.4071 C 0 0 0 0 0 0 -4.1461 2.4755 5.2137 C 0 0 0 0 0 0 -3.6049 1.1763 5.2709 C 0 0 0 0 0 0 -2.4554 0.8343 4.5303 C 0 0 0 0 0 0 -1.9565 -0.4241 4.6032 N 0 0 0 0 0 0 0.8415 -0.0332 2.3441 N 0 0 0 0 0 0 1.0956 0.1699 0.6578 S 0 0 0 0 0 0 0.1807 -0.7843 0.0141 O 0 0 0 0 0 0 2.5508 0.0670 0.4782 O 0 0 0 0 0 0 0.5701 1.8475 0.3075 C 0 0 0 0 0 0 -0.6697 2.0750 -0.3222 C 0 0 0 0 0 0 -1.1155 3.3963 -0.5265 C 0 0 0 0 0 0 -0.3211 4.4851 -0.1038 C 0 0 0 0 0 0 0.9238 4.2466 0.5204 C 0 0 0 0 0 0 1.3746 2.9262 0.7215 C 0 0 0 0 0 0 -0.7783 5.8122 -0.2717 N 0 0 0 0 0 0 -1.2749 6.4369 -1.4059 C 0 0 0 0 0 0 -1.5818 7.7208 -1.0508 C 0 0 0 0 0 0 -1.2229 7.8027 0.3221 C 0 0 0 0 0 0 -0.7392 6.6621 0.7777 N 0 0 0 0 0 0 -1.3254 8.9762 1.2478 C 0 0 0 0 0 0 -1.4003 5.7639 -2.7340 C 0 0 0 0 0 0 0.8498 -4.1421 4.9219 H 0 0 0 0 0 0 -0.6429 -5.0466 5.1689 H 0 0 0 0 0 0 -0.1464 -4.5951 3.5390 H 0 0 0 0 0 0 -0.9833 -2.6359 5.7497 H 0 0 0 0 0 0 -1.9811 -3.0920 4.3658 H 0 0 0 0 0 0 -1.9144 3.8762 3.0413 H 0 0 0 0 0 0 -3.9449 4.4535 4.3584 H 0 0 0 0 0 0 -5.0288 2.7214 5.7889 H 0 0 0 0 0 0 -4.0720 0.4248 5.8892 H 0 0 0 0 0 0 1.1591 -0.9514 2.6144 H 0 0 0 0 0 0 -1.2816 1.2354 -0.6175 H 0 0 0 0 0 0 -2.0797 3.5708 -0.9797 H 0 0 0 0 0 0 1.5221 5.0810 0.8572 H 0 0 0 0 0 0 2.3143 2.7298 1.2165 H 0 0 0 0 0 0 -1.9925 8.4943 -1.6822 H 0 0 0 0 0 0 -0.3441 9.2574 1.6299 H 0 0 0 0 0 0 -1.7479 9.8438 0.7418 H 0 0 0 0 0 0 -1.9618 8.7446 2.1018 H 0 0 0 0 0 0 -2.3101 5.1663 -2.7821 H 0 0 0 0 0 0 -1.4402 6.4991 -3.5375 H 0 0 0 0 0 0 -0.5490 5.1105 -2.9263 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 28 1 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 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 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02335866 > -4.1127 > 8.87589e-05 > 1 > ZINC02335866-696 $$$$ ZINC02336458 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.7536 3.4750 1.2216 C 0 0 0 0 0 0 -2.5373 4.2036 0.6707 C 0 0 0 0 0 0 -2.5586 5.5273 0.4116 C 0 0 0 0 0 0 -1.3993 6.2070 -0.1104 C 0 0 0 0 0 0 -0.2834 5.4990 -0.3398 C 0 0 0 0 0 0 -0.2016 4.1067 -0.0876 N 0 0 0 0 0 0 -1.3355 3.4039 0.4321 C 0 0 0 0 0 0 -1.2637 2.1303 0.6670 N 0 0 0 0 0 0 -0.1000 1.4153 0.4181 C 0 0 0 0 0 0 1.0075 2.0213 -0.0738 C 0 0 0 0 0 0 0.9784 3.4628 -0.3564 C 0 0 0 0 0 0 1.9666 4.0502 -0.8131 O 0 0 0 0 0 0 2.2266 1.3005 -0.4126 C 0 0 0 0 0 0 2.3162 0.3838 -1.4001 C 0 0 0 0 0 0 1.2033 0.0813 -2.2445 C 0 0 0 0 0 0 0.3400 -0.1701 -2.9759 N 0 0 0 0 0 0 3.5756 -0.3217 -1.6276 C 0 0 0 0 0 0 4.5852 -0.1869 -0.9357 O 0 0 0 0 0 0 3.5645 -1.1727 -2.6629 N 0 0 0 0 0 0 4.6983 -1.9913 -3.0601 C 0 0 0 0 0 0 4.3503 -2.8897 -4.2039 C 0 0 0 0 0 0 5.0612 -3.8135 -4.9183 C 0 0 0 0 0 0 4.1694 -4.3452 -5.8912 C 0 0 0 0 0 0 2.9772 -3.7068 -5.6999 C 0 0 0 0 0 0 3.0700 -2.8168 -4.6752 O 0 0 0 0 0 0 -0.2187 0.0748 0.7793 N 0 0 0 0 0 0 0.7040 -0.5800 1.7065 C 0 0 0 0 0 0 1.1533 -1.9529 1.1820 C 0 0 0 0 0 0 -0.0597 -2.8380 0.8646 C 0 0 0 0 0 0 -1.0103 -2.1139 -0.1047 C 0 0 2 0 0 0 -0.4805 -1.9612 -1.0450 H 0 0 0 0 0 0 -1.3978 -0.7293 0.4536 C 0 0 0 0 0 0 -2.2521 -2.9602 -0.4129 C 0 0 0 0 0 0 -3.5195 3.0166 2.1832 H 0 0 0 0 0 0 -4.5955 4.1520 1.3658 H 0 0 0 0 0 0 -4.0673 2.6867 0.5360 H 0 0 0 0 0 0 -3.4587 6.0955 0.5961 H 0 0 0 0 0 0 -1.4286 7.2687 -0.3141 H 0 0 0 0 0 0 0.6096 5.9681 -0.7313 H 0 0 0 0 0 0 3.1022 1.5174 0.1826 H 0 0 0 0 0 0 2.7360 -1.2904 -3.2317 H 0 0 0 0 0 0 5.5314 -1.3439 -3.3384 H 0 0 0 0 0 0 5.0315 -2.5900 -2.2107 H 0 0 0 0 0 0 6.0977 -4.0746 -4.7601 H 0 0 0 0 0 0 4.3733 -5.0993 -6.6378 H 0 0 0 0 0 0 2.0094 -3.7611 -6.1786 H 0 0 0 0 0 0 1.5718 0.0512 1.8992 H 0 0 0 0 0 0 0.1986 -0.6975 2.6660 H 0 0 0 0 0 0 1.7614 -1.8301 0.2871 H 0 0 0 0 0 0 1.7904 -2.4412 1.9200 H 0 0 0 0 0 0 0.2722 -3.7843 0.4361 H 0 0 0 0 0 0 -0.5862 -3.0794 1.7889 H 0 0 0 0 0 0 -2.0094 -0.8335 1.3505 H 0 0 0 0 0 0 -2.0102 -0.2042 -0.2814 H 0 0 0 0 0 0 -2.8384 -3.1503 0.4866 H 0 0 0 0 0 0 -2.8988 -2.4557 -1.1317 H 0 0 0 0 0 0 -1.9751 -3.9235 -0.8418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 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 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 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 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 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02336458 > 30_R_32_29_33_31 > 26.6993 > 8.31367e-05 > 1 > 30_R_32_29_33_31 > 30_R_32_29_33_31 > ZINC02336458-697 $$$$ ZINC02337476 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 7.2986 4.1732 -0.7793 C 0 0 0 0 0 0 6.6406 4.0093 -2.4612 S 0 0 0 0 0 0 5.0272 4.7205 -2.4309 C 0 0 0 0 0 0 3.9912 4.1071 -3.1594 C 0 0 0 0 0 0 2.6944 4.6559 -3.1423 C 0 0 0 0 0 0 2.4280 5.8280 -2.4034 C 0 0 0 0 0 0 3.4734 6.4412 -1.6749 C 0 0 0 0 0 0 4.7696 5.8921 -1.6922 C 0 0 0 0 0 0 1.0147 6.3959 -2.3738 C 0 0 1 0 0 0 0.3911 5.9190 -3.1311 H 0 0 0 0 0 0 0.4438 6.2260 -1.0074 C 0 0 0 0 0 0 0.1104 5.2908 -0.0726 C 0 0 0 0 0 0 -0.3969 6.0189 0.9912 N 0 0 0 0 0 0 -0.7268 5.6185 1.8609 H 0 0 0 0 0 0 -0.4027 7.3619 0.7750 N 0 0 0 0 0 0 0.1125 7.4549 -0.4435 C 0 0 0 0 0 0 0.4374 8.5122 -1.4420 C 0 0 0 0 0 0 0.2259 9.7175 -1.3057 O 0 0 0 0 0 0 0.9348 7.8702 -2.5289 N 0 0 0 0 0 0 1.2533 8.5252 -3.7994 C 0 0 0 0 0 0 2.7599 8.7820 -3.9565 C 0 0 1 0 0 0 3.3046 7.8411 -4.0437 H 0 0 0 0 0 0 3.1281 9.6763 -5.1366 C 0 0 0 0 0 0 4.4656 10.2733 -4.7211 C 0 0 0 0 0 0 4.5587 9.9850 -3.2195 C 0 0 0 0 0 0 3.2691 9.5144 -2.8563 O 0 0 0 0 0 0 0.1928 3.8368 -0.0457 C 0 0 0 0 0 0 -0.9976 3.0834 -0.1246 C 0 0 0 0 0 0 -0.9627 1.6759 -0.0876 C 0 0 0 0 0 0 0.2701 1.0084 0.0339 C 0 0 0 0 0 0 1.4634 1.7500 0.1168 C 0 0 0 0 0 0 1.4300 3.1571 0.0745 C 0 0 0 0 0 0 2.6102 3.8368 0.1635 O 0 0 0 0 0 0 8.2400 3.6310 -0.6920 H 0 0 0 0 0 0 7.4835 5.2183 -0.5331 H 0 0 0 0 0 0 6.5946 3.7611 -0.0555 H 0 0 0 0 0 0 4.1913 3.2073 -3.7226 H 0 0 0 0 0 0 1.9061 4.1648 -3.6942 H 0 0 0 0 0 0 3.2907 7.3438 -1.1077 H 0 0 0 0 0 0 5.5600 6.3794 -1.1420 H 0 0 0 0 0 0 0.8945 7.9080 -4.6230 H 0 0 0 0 0 0 0.7092 9.4691 -3.8675 H 0 0 0 0 0 0 3.1787 9.1303 -6.0790 H 0 0 0 0 0 0 2.3945 10.4760 -5.2484 H 0 0 0 0 0 0 5.2966 9.8075 -5.2520 H 0 0 0 0 0 0 4.4942 11.3440 -4.9258 H 0 0 0 0 0 0 5.2941 9.2033 -3.0221 H 0 0 0 0 0 0 4.8334 10.8654 -2.6378 H 0 0 0 0 0 0 -1.9469 3.5914 -0.2168 H 0 0 0 0 0 0 -1.8808 1.1089 -0.1505 H 0 0 0 0 0 0 0.3032 -0.0712 0.0652 H 0 0 0 0 0 0 2.4107 1.2390 0.2121 H 0 0 0 0 0 0 2.5462 4.7350 -0.1338 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 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 27 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 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC02337476 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 54.9919 > 4.80454e-05 > 1 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > ZINC02337476-698 $$$$ ZINC02337476 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 7.3604 4.1739 -0.8162 C 0 0 0 0 0 0 6.7986 4.2113 -2.5397 S 0 0 0 0 0 0 5.1523 4.8388 -2.4937 C 0 0 0 0 0 0 4.1535 4.2155 -3.2643 C 0 0 0 0 0 0 2.8319 4.7011 -3.2333 C 0 0 0 0 0 0 2.5040 5.8192 -2.4372 C 0 0 0 0 0 0 3.5133 6.4446 -1.6690 C 0 0 0 0 0 0 4.8338 5.9573 -1.6991 C 0 0 0 0 0 0 1.0695 6.3292 -2.4065 C 0 0 1 0 0 0 0.4572 5.8094 -3.1448 H 0 0 0 0 0 0 0.4985 6.2002 -1.0309 C 0 0 0 0 0 0 0.1029 5.2961 -0.0004 C 0 0 0 0 0 0 -0.4450 5.9800 1.0235 N 0 0 0 0 0 0 -0.7668 8.0528 1.2437 H 0 0 0 0 0 0 -0.4073 7.2973 0.6736 N 0 0 0 0 0 0 0.1558 7.3947 -0.5633 C 0 0 0 0 0 0 0.4252 8.4406 -1.5268 C 0 0 0 0 0 0 0.1602 9.6328 -1.3819 O 0 0 0 0 0 0 0.9459 7.8027 -2.6046 N 0 0 0 0 0 0 1.2732 8.4476 -3.8764 C 0 0 0 0 0 0 2.7692 8.7823 -3.9813 C 0 0 1 0 0 0 3.3659 7.8705 -4.0285 H 0 0 0 0 0 0 3.1362 9.6735 -5.1642 C 0 0 0 0 0 0 4.4178 10.3566 -4.7063 C 0 0 0 0 0 0 4.4738 10.0865 -3.1995 C 0 0 0 0 0 0 3.1954 9.5596 -2.8761 O 0 0 0 0 0 0 0.1590 3.8321 0.0473 C 0 0 0 0 0 0 -1.0599 3.1317 0.1799 C 0 0 0 0 0 0 -1.0840 1.7247 0.2284 C 0 0 0 0 0 0 0.1201 1.0020 0.1498 C 0 0 0 0 0 0 1.3423 1.6887 0.0282 C 0 0 0 0 0 0 1.3707 3.0963 -0.0230 C 0 0 0 0 0 0 2.5918 3.6994 -0.1210 O 0 0 0 0 0 0 8.3328 3.6862 -0.7498 H 0 0 0 0 0 0 7.4557 5.1826 -0.4154 H 0 0 0 0 0 0 6.6526 3.6183 -0.2001 H 0 0 0 0 0 0 4.4007 3.3557 -3.8698 H 0 0 0 0 0 0 2.0731 4.2024 -3.8186 H 0 0 0 0 0 0 3.2845 7.3099 -1.0626 H 0 0 0 0 0 0 5.5982 6.4500 -1.1176 H 0 0 0 0 0 0 0.9795 7.7950 -4.6985 H 0 0 0 0 0 0 0.6812 9.3587 -3.9809 H 0 0 0 0 0 0 3.2601 9.1119 -6.0906 H 0 0 0 0 0 0 2.3632 10.4259 -5.3262 H 0 0 0 0 0 0 5.2958 9.9421 -5.2028 H 0 0 0 0 0 0 4.3850 11.4256 -4.9195 H 0 0 0 0 0 0 5.2371 9.3411 -2.9700 H 0 0 0 0 0 0 4.6885 10.9837 -2.6183 H 0 0 0 0 0 0 -1.9842 3.6868 0.2509 H 0 0 0 0 0 0 -2.0244 1.2026 0.3321 H 0 0 0 0 0 0 0.1096 -0.0774 0.1913 H 0 0 0 0 0 0 2.2675 1.1331 -0.0213 H 0 0 0 0 0 0 2.5551 4.6227 -0.3266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 27 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 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC02337476 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 50.4165 > 8.4894e-05 > 1 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > ZINC02337476-699 $$$$ ZINC02337476 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 7.3604 4.1739 -0.8162 C 0 0 0 0 0 0 6.7986 4.2113 -2.5397 S 0 0 0 0 0 0 5.1523 4.8388 -2.4937 C 0 0 0 0 0 0 4.1535 4.2155 -3.2643 C 0 0 0 0 0 0 2.8319 4.7011 -3.2333 C 0 0 0 0 0 0 2.5040 5.8192 -2.4372 C 0 0 0 0 0 0 3.5133 6.4446 -1.6690 C 0 0 0 0 0 0 4.8338 5.9573 -1.6991 C 0 0 0 0 0 0 1.0695 6.3292 -2.4065 C 0 0 1 0 0 0 0.4572 5.8094 -3.1448 H 0 0 0 0 0 0 0.4985 6.2002 -1.0309 C 0 0 0 0 0 0 0.1029 5.2961 -0.0004 C 0 0 0 0 0 0 -0.4450 5.9800 1.0235 N 0 0 0 0 0 0 -0.7668 8.0528 1.2437 H 0 0 0 0 0 0 -0.4073 7.2973 0.6736 N 0 0 0 0 0 0 0.1558 7.3947 -0.5633 C 0 0 0 0 0 0 0.4252 8.4406 -1.5268 C 0 0 0 0 0 0 0.1602 9.6328 -1.3819 O 0 0 0 0 0 0 0.9459 7.8027 -2.6046 N 0 0 0 0 0 0 1.2732 8.4476 -3.8764 C 0 0 0 0 0 0 2.7692 8.7823 -3.9813 C 0 0 1 0 0 0 3.3659 7.8705 -4.0285 H 0 0 0 0 0 0 3.1362 9.6735 -5.1642 C 0 0 0 0 0 0 4.4178 10.3566 -4.7063 C 0 0 0 0 0 0 4.4738 10.0865 -3.1995 C 0 0 0 0 0 0 3.1954 9.5596 -2.8761 O 0 0 0 0 0 0 0.1590 3.8321 0.0473 C 0 0 0 0 0 0 -1.0599 3.1317 0.1799 C 0 0 0 0 0 0 -1.0840 1.7247 0.2284 C 0 0 0 0 0 0 0.1201 1.0020 0.1498 C 0 0 0 0 0 0 1.3423 1.6887 0.0282 C 0 0 0 0 0 0 1.3707 3.0963 -0.0230 C 0 0 0 0 0 0 2.5918 3.6994 -0.1210 O 0 0 0 0 0 0 8.3328 3.6862 -0.7498 H 0 0 0 0 0 0 7.4557 5.1826 -0.4154 H 0 0 0 0 0 0 6.6526 3.6183 -0.2001 H 0 0 0 0 0 0 4.4007 3.3557 -3.8698 H 0 0 0 0 0 0 2.0731 4.2024 -3.8186 H 0 0 0 0 0 0 3.2845 7.3099 -1.0626 H 0 0 0 0 0 0 5.5982 6.4500 -1.1176 H 0 0 0 0 0 0 0.9795 7.7950 -4.6985 H 0 0 0 0 0 0 0.6812 9.3587 -3.9809 H 0 0 0 0 0 0 3.2601 9.1119 -6.0906 H 0 0 0 0 0 0 2.3632 10.4259 -5.3262 H 0 0 0 0 0 0 5.2958 9.9421 -5.2028 H 0 0 0 0 0 0 4.3850 11.4256 -4.9195 H 0 0 0 0 0 0 5.2371 9.3411 -2.9700 H 0 0 0 0 0 0 4.6885 10.9837 -2.6183 H 0 0 0 0 0 0 -1.9842 3.6868 0.2509 H 0 0 0 0 0 0 -2.0244 1.2026 0.3321 H 0 0 0 0 0 0 0.1096 -0.0774 0.1913 H 0 0 0 0 0 0 2.2675 1.1331 -0.0213 H 0 0 0 0 0 0 2.5551 4.6227 -0.3266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 27 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 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 33 53 1 0 0 0 M END > ZINC02337476 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 50.4165 > 8.4894e-05 > 1 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > 9_S_19_11_6_10 > 21_R_26_20_23_22 > ZINC02337476-700 $$$$ ZINC02339758 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.0904 -4.0557 8.0227 C 0 0 0 0 0 0 7.0566 -3.5727 7.1012 O 0 0 0 0 0 0 6.6638 -2.6253 6.1817 C 0 0 0 0 0 0 7.6511 -2.1463 5.2990 C 0 0 0 0 0 0 7.3408 -1.1767 4.3260 C 0 0 0 0 0 0 6.0275 -0.6760 4.2089 C 0 0 0 0 0 0 5.0353 -1.1401 5.1037 C 0 0 0 0 0 0 5.3484 -2.1090 6.0784 C 0 0 0 0 0 0 5.7177 0.3656 3.1718 C 0 0 0 0 0 0 6.5539 1.2229 2.8908 O 0 0 0 0 0 0 4.5109 0.2222 2.5986 N 0 0 0 0 0 0 3.9477 1.0180 1.6073 C 0 0 0 0 0 0 4.5350 1.8641 0.8249 N 0 0 0 0 0 0 3.5943 2.4530 -0.0316 C 0 0 0 0 0 0 3.8947 3.3968 -0.9608 C 0 0 0 0 0 0 2.9332 3.9556 -1.8489 C 0 0 0 0 0 0 2.1170 4.4239 -2.5275 N 0 0 0 0 0 0 5.2494 3.8848 -1.1880 C 0 0 0 0 0 0 5.8656 3.6386 -2.2266 O 0 0 0 0 0 0 5.8007 4.6157 -0.1785 N 0 0 0 0 0 0 5.0668 5.2456 0.9401 C 0 0 0 0 0 0 5.6740 4.8591 2.3016 C 0 0 0 0 0 0 7.1756 5.1633 2.3516 C 0 0 0 0 0 0 7.8905 4.5264 1.1543 C 0 0 0 0 0 0 7.2375 4.9437 -0.1758 C 0 0 0 0 0 0 2.2879 1.8574 0.2780 C 0 0 0 0 0 0 2.5102 0.9535 1.3072 C 0 0 0 0 0 0 1.4762 0.1869 1.8745 C 0 0 0 0 0 0 0.1734 0.3616 1.3571 C 0 0 0 0 0 0 -0.0648 1.2804 0.3062 C 0 0 0 0 0 0 0.9921 2.0403 -0.2457 C 0 0 0 0 0 0 5.2649 -4.5523 7.5111 H 0 0 0 0 0 0 6.5570 -4.7875 8.6819 H 0 0 0 0 0 0 5.6990 -3.2519 8.6476 H 0 0 0 0 0 0 8.6603 -2.5248 5.3736 H 0 0 0 0 0 0 8.1159 -0.8153 3.6639 H 0 0 0 0 0 0 4.0302 -0.7471 5.0663 H 0 0 0 0 0 0 4.5629 -2.4357 6.7423 H 0 0 0 0 0 0 3.9621 -0.5400 2.9540 H 0 0 0 0 0 0 5.1332 6.3269 0.8120 H 0 0 0 0 0 0 4.0001 5.0276 0.9518 H 0 0 0 0 0 0 5.5182 3.7961 2.4871 H 0 0 0 0 0 0 5.1607 5.3873 3.1056 H 0 0 0 0 0 0 7.6029 4.7921 3.2841 H 0 0 0 0 0 0 7.3340 6.2424 2.3422 H 0 0 0 0 0 0 7.8564 3.4390 1.2489 H 0 0 0 0 0 0 8.9454 4.8026 1.1578 H 0 0 0 0 0 0 7.7810 4.4630 -0.9911 H 0 0 0 0 0 0 7.3527 6.0167 -0.3323 H 0 0 0 0 0 0 1.6636 -0.5106 2.6768 H 0 0 0 0 0 0 -0.6494 -0.2090 1.7646 H 0 0 0 0 0 0 -1.0667 1.4035 -0.0808 H 0 0 0 0 0 0 0.7854 2.7334 -1.0464 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 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 3 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02339758 > 62.9084 > 8.25952e-05 > 1 > ZINC02339758-701 $$$$ ZINC02340289 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 10.9937 -3.1713 0.9921 C 0 0 0 0 0 0 10.6334 -3.0648 -0.3763 O 0 0 0 0 0 0 9.3510 -2.6626 -0.6899 C 0 0 0 0 0 0 8.3556 -2.3780 0.2760 C 0 0 0 0 0 0 7.0640 -1.9733 -0.1175 C 0 0 0 0 0 0 6.7599 -1.8616 -1.4914 C 0 0 0 0 0 0 7.7381 -2.1433 -2.4750 C 0 0 0 0 0 0 9.0289 -2.5419 -2.0601 C 0 0 0 0 0 0 9.9916 -2.8054 -2.9997 O 0 0 0 0 0 0 9.9520 -4.1402 -3.4732 C 0 0 0 0 0 0 7.5074 -2.0545 -3.8329 O 0 0 0 0 0 0 6.2097 -1.6888 -4.2764 C 0 0 0 0 0 0 6.0131 -1.6803 0.9482 C 0 0 2 0 0 0 6.5440 -1.4135 1.8629 H 0 0 0 0 0 0 5.1606 -2.9241 1.2818 C 0 0 0 0 0 0 4.0097 -3.1404 0.3014 C 0 0 0 0 0 0 3.7335 -4.2621 -0.1201 O 0 0 0 0 0 0 3.1881 -1.9093 -0.1189 C 0 0 1 0 0 0 3.1725 -1.9577 -1.2082 H 0 0 0 0 0 0 1.7042 -1.9520 0.3399 C 0 0 2 0 0 0 1.1993 -2.7054 -0.2664 H 0 0 0 0 0 0 1.0948 -0.6753 0.0099 N 0 0 0 0 0 0 1.7045 0.4991 -0.1418 C 0 0 0 0 0 0 0.8811 1.5051 -0.3741 N 0 0 0 0 0 0 -0.3105 0.8281 -0.3510 C 0 0 0 0 0 0 -0.2373 -0.4853 -0.1243 N 0 0 0 0 0 0 3.0875 0.5612 -0.0314 N 0 0 0 0 0 0 3.8809 -0.5639 0.1815 C 0 0 0 0 0 0 5.1480 -0.4720 0.6256 C 0 0 0 0 0 0 1.5081 -2.3122 1.7899 C 0 0 0 0 0 0 1.0233 -3.4945 2.2898 C 0 0 0 0 0 0 0.9780 -3.5279 3.7141 C 0 0 0 0 0 0 1.4300 -2.3683 4.2862 C 0 0 0 0 0 0 1.9197 -1.2091 3.0833 S 0 0 0 0 0 0 10.8992 -2.2134 1.5052 H 0 0 0 0 0 0 10.3898 -3.9203 1.5060 H 0 0 0 0 0 0 12.0357 -3.4822 1.0651 H 0 0 0 0 0 0 8.5656 -2.4668 1.3304 H 0 0 0 0 0 0 5.7656 -1.5595 -1.7780 H 0 0 0 0 0 0 10.1024 -4.8512 -2.6596 H 0 0 0 0 0 0 9.0015 -4.3622 -3.9602 H 0 0 0 0 0 0 10.7466 -4.2922 -4.2033 H 0 0 0 0 0 0 5.4573 -2.4041 -3.9415 H 0 0 0 0 0 0 5.9385 -0.6892 -3.9343 H 0 0 0 0 0 0 6.1927 -1.6794 -5.3661 H 0 0 0 0 0 0 5.7793 -3.8198 1.3377 H 0 0 0 0 0 0 4.7045 -2.7958 2.2635 H 0 0 0 0 0 0 -1.2603 1.3196 -0.5054 H 0 0 0 0 0 0 3.4807 1.4902 0.0023 H 0 0 0 0 0 0 5.5989 0.4938 0.8077 H 0 0 0 0 0 0 0.7061 -4.3327 1.6854 H 0 0 0 0 0 0 0.6195 -4.3900 4.2586 H 0 0 0 0 0 0 1.5003 -2.1208 5.3360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 30 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 29 50 1 0 0 0 30 34 1 0 0 0 30 31 2 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 32 33 2 0 0 0 32 52 1 0 0 0 33 34 1 0 0 0 33 53 1 0 0 0 M END > ZINC02340289 > 13_R_5_29_15_14 > 18_S_16_28_20_19 > 20_S_22_30_18_21 > 35.6502 > 0.000107326 > 1 > 13_R_5_29_15_14 > 18_S_16_28_20_19 > 20_S_22_30_18_21 > 13_R_5_29_15_14 > 18_S_16_28_20_19 > 20_S_22_30_18_21 > ZINC02340289-702 $$$$ ZINC02342283 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 0.8615 10.4697 -0.3890 C 0 0 0 0 0 0 0.6036 9.0901 -0.6030 O 0 0 0 0 0 0 1.5071 8.1725 -0.1127 C 0 0 0 0 0 0 2.6898 8.5156 0.5839 C 0 0 0 0 0 0 3.5610 7.5125 1.0477 C 0 0 0 0 0 0 3.2686 6.1449 0.8275 C 0 0 0 0 0 0 2.0872 5.7970 0.1372 C 0 0 0 0 0 0 1.2175 6.8117 -0.3306 C 0 0 0 0 0 0 1.8693 4.4053 -0.0436 N 0 0 0 0 0 0 0.8474 3.7423 -0.6054 C 0 0 0 0 0 0 -0.1942 4.2542 -1.0113 O 0 0 0 0 0 0 1.0190 2.2507 -0.6281 C 0 0 0 0 0 0 2.2821 1.6644 -0.8744 C 0 0 0 0 0 0 2.4186 0.2638 -0.9071 C 0 0 0 0 0 0 1.2973 -0.5611 -0.7024 C 0 0 0 0 0 0 0.0225 0.0070 -0.4696 C 0 0 0 0 0 0 -0.1035 1.4165 -0.4402 C 0 0 0 0 0 0 -1.1245 -0.8249 -0.2712 N 0 0 0 0 0 0 -1.4628 -1.8610 -1.0594 C 0 0 0 0 0 0 -0.8478 -2.2743 -2.0430 O 0 0 0 0 0 0 -2.7579 -2.5217 -0.5891 C 0 0 1 0 0 0 -3.5096 -2.4559 -1.3762 H 0 0 0 0 0 0 -2.5959 -3.9588 -0.0300 C 0 0 2 0 0 0 -2.0155 -4.6219 -0.6743 H 0 0 0 0 0 0 -3.9950 -4.5006 0.3254 C 0 0 0 0 0 0 -4.3670 -3.6822 1.5811 C 0 0 0 0 0 0 -3.1309 -2.7816 1.7771 C 0 0 1 0 0 0 -3.0391 -2.3696 2.7838 H 0 0 0 0 0 0 -2.0104 -3.7396 1.3666 C 0 0 0 0 0 0 -3.1258 -1.7103 0.6563 C 0 0 1 0 0 0 -4.0809 -1.1930 0.5600 H 0 0 0 0 0 0 -1.9940 -0.6875 0.7458 C 0 0 0 0 0 0 -1.9271 0.1231 1.6702 O 0 0 0 0 0 0 4.0777 5.1068 1.2473 O 0 0 0 0 0 0 5.2543 5.4243 1.9767 C 0 0 0 0 0 0 0.8998 10.7078 0.6748 H 0 0 0 0 0 0 1.7933 10.7794 -0.8640 H 0 0 0 0 0 0 0.0564 11.0579 -0.8292 H 0 0 0 0 0 0 2.9539 9.5442 0.7744 H 0 0 0 0 0 0 4.4518 7.8228 1.5708 H 0 0 0 0 0 0 0.3114 6.5751 -0.8665 H 0 0 0 0 0 0 2.6075 3.8248 0.3232 H 0 0 0 0 0 0 3.1513 2.2805 -1.0548 H 0 0 0 0 0 0 3.3842 -0.1812 -1.0988 H 0 0 0 0 0 0 1.4239 -1.6341 -0.7373 H 0 0 0 0 0 0 -1.0681 1.8752 -0.2680 H 0 0 0 0 0 0 -4.7118 -4.3702 -0.4868 H 0 0 0 0 0 0 -3.9524 -5.5654 0.5602 H 0 0 0 0 0 0 -4.5096 -4.3404 2.4398 H 0 0 0 0 0 0 -5.2851 -3.1077 1.4496 H 0 0 0 0 0 0 -1.0140 -3.2945 1.3721 H 0 0 0 0 0 0 -1.9784 -4.6499 1.9693 H 0 0 0 0 0 0 5.0202 5.9548 2.9008 H 0 0 0 0 0 0 5.7689 4.5027 2.2484 H 0 0 0 0 0 0 5.9443 6.0226 1.3801 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 34 35 1 0 0 0 35 53 1 0 0 0 35 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC02342283 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 81.3783 > 5.55393e-05 > 1 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > ZINC02342283-703 $$$$ ZINC02343400 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 14.2880 7.6756 1.0218 C 0 0 0 0 0 0 14.6173 6.2323 1.4122 C 0 0 0 0 0 0 13.4694 5.4254 1.2171 O 0 0 0 0 0 0 13.5274 4.1108 1.4983 C 0 0 0 0 0 0 14.5340 3.5433 1.9243 O 0 0 0 0 0 0 12.2689 3.4023 1.2497 C 0 0 0 0 0 0 11.9655 2.0676 1.4202 C 0 0 0 0 0 0 10.6462 1.7481 1.0774 N 0 0 0 0 0 0 9.9580 2.8150 0.6511 C 0 0 0 0 0 0 10.8934 4.3049 0.6461 S 0 0 0 0 0 0 8.6012 2.6725 0.2612 N 0 0 0 0 0 0 7.6994 3.6341 -0.0377 C 0 0 0 0 0 0 7.9099 4.8458 -0.1014 O 0 0 0 0 0 0 6.4416 2.9367 -0.2822 C 0 0 0 0 0 0 5.3414 3.5933 -0.7149 C 0 0 0 0 0 0 4.0605 3.0330 -1.1633 C 0 0 0 0 0 0 2.8566 3.5495 -0.6465 C 0 0 0 0 0 0 1.6188 3.0343 -1.0768 C 0 0 0 0 0 0 1.5590 2.0041 -2.0355 C 0 0 0 0 0 0 2.7704 1.4953 -2.5654 C 0 0 0 0 0 0 4.0080 2.0110 -2.1341 C 0 0 0 0 0 0 0.3059 1.5604 -2.3965 O 0 0 0 0 0 0 0.2142 0.5285 -3.3678 C 0 0 0 0 0 0 -1.2036 0.2158 -3.6000 C 0 0 0 0 0 0 -2.3854 -0.0319 -3.7820 C 0 0 0 0 0 0 6.6741 1.5363 0.0062 C 0 0 0 0 0 0 5.7781 0.5435 0.1375 C 0 0 0 0 0 0 8.0127 1.4180 0.2438 N 0 0 0 0 0 0 8.4287 0.7023 0.8255 H 0 0 0 0 0 0 12.8655 0.9743 1.9138 C 0 0 0 0 0 0 13.9870 7.7392 -0.0242 H 0 0 0 0 0 0 13.4734 8.0695 1.6300 H 0 0 0 0 0 0 15.1537 8.3228 1.1613 H 0 0 0 0 0 0 14.9296 6.1861 2.4566 H 0 0 0 0 0 0 15.4422 5.8562 0.8051 H 0 0 0 0 0 0 5.4274 4.6622 -0.8573 H 0 0 0 0 0 0 2.8778 4.3409 0.0886 H 0 0 0 0 0 0 0.7019 3.4337 -0.6690 H 0 0 0 0 0 0 2.7790 0.7109 -3.3061 H 0 0 0 0 0 0 4.9239 1.6175 -2.5510 H 0 0 0 0 0 0 0.6523 0.8400 -4.3171 H 0 0 0 0 0 0 0.7100 -0.3809 -3.0257 H 0 0 0 0 0 0 -3.4205 -0.2399 -3.9338 H 0 0 0 0 0 0 4.7185 0.7042 0.0109 H 0 0 0 0 0 0 6.0881 -0.4576 0.3986 H 0 0 0 0 0 0 13.2247 1.1861 2.9210 H 0 0 0 0 0 0 12.3553 0.0113 1.9430 H 0 0 0 0 0 0 13.7382 0.8635 1.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 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 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 3 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC02343400 > 23.8195 > 0.000117241 > 1 > ZINC02343400-704 $$$$ ZINC02347437 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4260 4.8828 -8.2435 C 0 0 0 0 0 0 -0.0684 3.5314 -7.9962 O 0 0 0 0 0 0 -0.1013 3.0709 -6.6960 C 0 0 0 0 0 0 -0.4790 3.8682 -5.5887 C 0 0 0 0 0 0 -0.4996 3.3253 -4.2888 C 0 0 0 0 0 0 -0.1048 1.9853 -4.0845 C 0 0 0 0 0 0 0.2926 1.1760 -5.1733 C 0 0 0 0 0 0 0.2781 1.7270 -6.4749 C 0 0 0 0 0 0 0.6374 0.9457 -7.5418 O 0 0 0 0 0 0 2.0288 0.9768 -7.8074 C 0 0 0 0 0 0 0.7051 -0.1337 -5.0371 O 0 0 0 0 0 0 0.8998 -0.6505 -3.7270 C 0 0 0 0 0 0 -0.8671 4.1900 -3.1244 C 0 0 0 0 0 0 -0.4799 5.3520 -3.0397 O 0 0 0 0 0 0 -1.6328 3.6029 -2.1941 N 0 0 0 0 0 0 -1.8828 4.2321 -0.9577 N 0 0 1 0 0 0 -1.3685 3.5069 0.2377 C 0 0 1 0 0 0 -1.7400 3.9888 1.1428 H 0 0 0 0 0 0 -1.6173 1.9914 0.2549 C 0 0 0 0 0 0 -0.2587 1.4278 -0.1310 C 0 0 0 0 0 0 -0.1152 0.2622 -0.4959 O 0 0 0 0 0 0 0.6908 2.3710 -0.0602 N 0 0 0 0 0 0 0.1648 3.5738 0.2156 C 0 0 0 0 0 0 0.7795 4.6205 0.4107 O 0 0 0 0 0 0 2.0645 2.1450 -0.3634 C 0 0 0 0 0 0 2.5746 2.6612 -1.5776 C 0 0 0 0 0 0 3.9118 2.4355 -1.9454 C 0 0 0 0 0 0 4.7573 1.6959 -1.1007 C 0 0 0 0 0 0 4.2710 1.1875 0.1202 C 0 0 0 0 0 0 2.9208 1.4100 0.5034 C 0 0 0 0 0 0 2.4746 0.8976 1.7463 C 0 0 0 0 0 0 3.3462 0.1713 2.5803 C 0 0 0 0 0 0 4.6779 -0.0505 2.1867 C 0 0 0 0 0 0 5.1392 0.4584 0.9592 C 0 0 0 0 0 0 0.2415 5.5732 -7.7262 H 0 0 0 0 0 0 -0.3456 5.0854 -9.3113 H 0 0 0 0 0 0 -1.4564 5.0834 -7.9471 H 0 0 0 0 0 0 -0.7588 4.9043 -5.7101 H 0 0 0 0 0 0 -0.0865 1.5915 -3.0811 H 0 0 0 0 0 0 2.6035 0.6048 -6.9580 H 0 0 0 0 0 0 2.2508 0.3435 -8.6660 H 0 0 0 0 0 0 2.3639 1.9885 -8.0403 H 0 0 0 0 0 0 1.6066 -0.0470 -3.1549 H 0 0 0 0 0 0 -0.0422 -0.7173 -3.1815 H 0 0 0 0 0 0 1.3100 -1.6579 -3.7953 H 0 0 0 0 0 0 -2.0331 2.6949 -2.3841 H 0 0 0 0 0 0 -1.4785 5.1724 -0.9926 H 0 0 0 0 0 0 -2.3939 1.6675 -0.4374 H 0 0 0 0 0 0 -1.8807 1.6414 1.2532 H 0 0 0 0 0 0 1.9448 3.2373 -2.2402 H 0 0 0 0 0 0 4.2900 2.8325 -2.8763 H 0 0 0 0 0 0 5.7841 1.5283 -1.3915 H 0 0 0 0 0 0 1.4627 1.0523 2.0838 H 0 0 0 0 0 0 2.9924 -0.2160 3.5247 H 0 0 0 0 0 0 5.3467 -0.6077 2.8265 H 0 0 0 0 0 0 6.1648 0.2883 0.6657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 39 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 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 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 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 34 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 33 34 2 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC02347437 > 17_S_16_23_19_18 > 55.6542 > 7.52677e-05 > 1 > 16_R_15_17_47 > 17_S_16_23_19_18 > 16_R_15_17_47 > 17_S_16_23_19_18 > ZINC02347437-705 $$$$ ZINC02347651 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.0577 -8.5914 0.0657 C 0 0 0 0 0 0 0.5369 -8.4232 0.1213 C 0 0 0 0 0 0 0.2186 -7.0410 0.0813 O 0 0 0 0 0 0 -1.0722 -6.6538 0.1191 C 0 0 0 0 0 0 -2.0073 -7.4539 0.1879 O 0 0 0 0 0 0 -1.2384 -5.1662 0.0689 C 0 0 0 0 0 0 -0.1146 -4.3197 -0.0122 C 0 0 0 0 0 0 -0.2053 -2.9784 -0.0602 N 0 0 0 0 0 0 -1.4329 -2.4809 -0.0272 C 0 0 0 0 0 0 -2.5672 -3.1574 0.0482 N 0 0 0 0 0 0 -2.4778 -4.4899 0.0961 C 0 0 0 0 0 0 -3.6660 -5.0954 0.1711 N 0 0 0 0 0 0 -1.6053 -0.7153 -0.0868 S 0 0 0 0 0 0 0.1358 -0.1974 -0.1802 C 0 0 0 0 0 0 0.3585 1.3085 -0.2518 C 0 0 0 0 0 0 -0.5986 2.0721 -0.3814 O 0 0 0 0 0 0 1.7099 1.8507 -0.1834 N 0 0 0 0 0 0 2.9442 1.1787 -0.1657 C 0 0 0 0 0 0 3.3122 -0.1904 -0.1954 C 0 0 0 0 0 0 4.6680 -0.5650 -0.1740 C 0 0 0 0 0 0 5.6677 0.4199 -0.1270 C 0 0 0 0 0 0 5.3106 1.7801 -0.1031 C 0 0 0 0 0 0 3.9563 2.1862 -0.1217 C 0 0 0 0 0 0 3.3234 3.4611 -0.1115 C 0 0 0 0 0 0 1.9741 3.2375 -0.1203 C 0 0 0 0 0 0 0.9700 4.3606 -0.0865 C 0 0 0 0 0 0 1.6093 5.7274 0.2294 C 0 0 0 0 0 0 2.9702 5.9338 -0.4686 C 0 0 2 0 0 0 2.7918 5.8642 -1.5432 H 0 0 0 0 0 0 3.9657 4.8167 -0.0880 C 0 0 0 0 0 0 3.5483 7.3261 -0.1782 C 0 0 0 0 0 0 2.5383 -8.0980 0.9107 H 0 0 0 0 0 0 2.3316 -9.6461 0.0950 H 0 0 0 0 0 0 2.4665 -8.1656 -0.8509 H 0 0 0 0 0 0 0.1418 -8.8680 1.0359 H 0 0 0 0 0 0 0.0701 -8.9355 -0.7214 H 0 0 0 0 0 0 0.8945 -4.7039 -0.0406 H 0 0 0 0 0 0 -4.5156 -4.5530 0.1821 H 0 0 0 0 0 0 -3.7373 -6.1042 0.2093 H 0 0 0 0 0 0 0.5754 -0.6503 -1.0680 H 0 0 0 0 0 0 0.6418 -0.5787 0.7060 H 0 0 0 0 0 0 2.5888 -0.9858 -0.2375 H 0 0 0 0 0 0 4.9431 -1.6107 -0.1958 H 0 0 0 0 0 0 6.7104 0.1332 -0.1118 H 0 0 0 0 0 0 6.0819 2.5348 -0.0701 H 0 0 0 0 0 0 0.4691 4.4173 -1.0538 H 0 0 0 0 0 0 0.1972 4.1696 0.6586 H 0 0 0 0 0 0 0.9118 6.5263 -0.0247 H 0 0 0 0 0 0 1.7664 5.7931 1.3070 H 0 0 0 0 0 0 4.8238 4.8425 -0.7605 H 0 0 0 0 0 0 4.3589 5.0030 0.9121 H 0 0 0 0 0 0 3.7371 7.4651 0.8868 H 0 0 0 0 0 0 4.4905 7.4777 -0.7058 H 0 0 0 0 0 0 2.8632 8.1113 -0.4993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02347651 > 28_R_30_27_31_29 > -105.684 > 8.50756e-05 > 1 > 28_R_30_27_31_29 > 28_R_30_27_31_29 > ZINC02347651-706 $$$$ ZINC02351145 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.9814 0.2798 -4.3020 C 0 0 0 0 0 0 4.7644 0.1547 -5.2025 C 0 0 0 0 0 0 4.8782 0.5077 -6.5639 C 0 0 0 0 0 0 3.7709 0.3935 -7.4246 C 0 0 0 0 0 0 2.5408 -0.0717 -6.9263 C 0 0 0 0 0 0 2.4181 -0.4243 -5.5694 C 0 0 0 0 0 0 3.5293 -0.3240 -4.6986 C 0 0 0 0 0 0 3.4401 -0.6393 -3.3163 N 0 0 0 0 0 0 2.6638 -1.5586 -2.7145 C 0 0 0 0 0 0 1.8581 -2.2744 -3.3082 O 0 0 0 0 0 0 2.8282 -1.7033 -1.1860 C 0 0 2 0 0 0 3.3601 -0.8129 -0.8477 H 0 0 0 0 0 0 3.7275 -2.9166 -0.7847 C 0 0 1 0 0 0 4.0424 -2.7310 0.2427 H 0 0 0 0 0 0 2.9151 -4.1202 -0.6920 N 0 0 0 0 0 0 1.6402 -4.1587 -0.3137 C 0 0 0 0 0 0 1.1621 -5.3805 -0.1480 N 0 0 0 0 0 0 2.2870 -6.0985 -0.4517 C 0 0 0 0 0 0 3.3821 -5.3922 -0.7337 N 0 0 0 0 0 0 2.3229 -7.5855 -0.4368 C 0 0 0 0 0 0 0.9777 -2.9627 -0.0744 N 0 0 0 0 0 0 1.4860 -1.7120 -0.4255 C 0 0 0 0 0 0 0.8392 -0.5807 -0.0972 C 0 0 0 0 0 0 5.0243 -3.0520 -1.5968 C 0 0 0 0 0 0 5.0553 -3.7361 -2.8327 C 0 0 0 0 0 0 6.2447 -3.8092 -3.5822 C 0 0 0 0 0 0 7.4309 -3.2007 -3.1082 C 0 0 0 0 0 0 7.3991 -2.5238 -1.8682 C 0 0 0 0 0 0 6.2076 -2.4480 -1.1209 C 0 0 0 0 0 0 8.7050 -3.2489 -3.8819 C 0 0 0 0 0 0 9.7415 -2.6895 -3.5189 O 0 0 0 0 0 0 8.6055 -3.9578 -5.0205 O 0 0 0 0 0 0 9.7406 -4.0892 -5.8572 C 0 0 0 0 0 0 6.1770 -0.6649 -3.7952 H 0 0 0 0 0 0 6.8742 0.5383 -4.8717 H 0 0 0 0 0 0 5.8242 1.0541 -3.5513 H 0 0 0 0 0 0 5.8177 0.8668 -6.9581 H 0 0 0 0 0 0 3.8646 0.6635 -8.4665 H 0 0 0 0 0 0 1.6873 -0.1579 -7.5827 H 0 0 0 0 0 0 1.4590 -0.7675 -5.2098 H 0 0 0 0 0 0 4.1415 -0.2145 -2.7338 H 0 0 0 0 0 0 2.9585 -7.9366 0.3757 H 0 0 0 0 0 0 1.3212 -7.9921 -0.2973 H 0 0 0 0 0 0 2.7214 -7.9606 -1.3793 H 0 0 0 0 0 0 0.0415 -3.0520 0.2894 H 0 0 0 0 0 0 -0.0986 -0.5978 0.4396 H 0 0 0 0 0 0 1.2319 0.3893 -0.3679 H 0 0 0 0 0 0 4.1565 -4.2006 -3.2158 H 0 0 0 0 0 0 6.2279 -4.3347 -4.5263 H 0 0 0 0 0 0 8.2957 -2.0563 -1.4849 H 0 0 0 0 0 0 6.2102 -1.9218 -0.1772 H 0 0 0 0 0 0 10.0842 -3.1129 -6.2017 H 0 0 0 0 0 0 10.5587 -4.5794 -5.3277 H 0 0 0 0 0 0 9.4906 -4.6908 -6.7308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 19 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 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02351145 > 11_R_9_22_13_12 > 13_R_15_24_11_14 > 19.5576 > 7.8708e-05 > 1 > 11_R_9_22_13_12 > 13_R_15_24_11_14 > 11_R_9_22_13_12 > 13_R_15_24_11_14 > ZINC02351145-707 $$$$ ZINC02358360 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.1215 -7.7808 4.4441 C 0 0 0 0 0 0 -8.9274 -7.0362 4.6121 O 0 0 0 0 0 0 -8.3573 -6.4566 3.5421 C 0 0 0 0 0 0 -8.8195 -6.5253 2.4021 O 0 0 0 0 0 0 -7.1060 -5.7150 3.8726 C 0 0 0 0 0 0 -6.6163 -5.6198 5.1982 C 0 0 0 0 0 0 -5.4310 -4.8995 5.4842 C 0 0 0 0 0 0 -4.7318 -4.2828 4.4245 C 0 0 0 0 0 0 -5.1937 -4.3934 3.0952 C 0 0 0 0 0 0 -6.3891 -5.0884 2.8300 C 0 0 0 0 0 0 -4.5380 -3.7466 2.0154 N 0 0 0 0 0 0 -3.2217 -3.7660 1.6805 C 0 0 0 0 0 0 -2.0489 -4.7677 2.3286 S 0 0 0 0 0 0 -3.0236 -2.9436 0.6074 N 0 0 0 0 0 0 -1.9918 -3.1909 -0.4062 C 0 0 0 0 0 0 -0.6999 -2.4076 -0.0975 C 0 0 0 0 0 0 -0.9376 -0.9878 0.1901 N 0 0 0 0 0 0 -2.0818 -0.7109 1.0689 C 0 0 0 0 0 0 -3.3443 -1.5161 0.6984 C 0 0 0 0 0 0 0.0091 -0.0481 -0.0595 C 0 0 0 0 0 0 -0.2978 1.3134 -0.2907 C 0 0 0 0 0 0 0.7409 2.2350 -0.5412 C 0 0 0 0 0 0 2.0752 1.7849 -0.5541 C 0 0 0 0 0 0 2.3399 0.4236 -0.3195 C 0 0 0 0 0 0 -4.8987 -4.7679 6.8712 C 0 0 0 0 0 0 -3.9114 -4.0872 7.1552 O 0 0 0 0 0 0 -5.6086 -5.4617 7.7772 O 0 0 0 0 0 0 -5.2117 -5.4366 9.1373 C 0 0 0 0 0 0 -10.4478 -8.1820 5.4035 H 0 0 0 0 0 0 -10.9198 -7.1517 4.0482 H 0 0 0 0 0 0 -9.9656 -8.6164 3.7605 H 0 0 0 0 0 0 -7.1582 -6.0966 6.0031 H 0 0 0 0 0 0 -3.8300 -3.7267 4.6404 H 0 0 0 0 0 0 -6.7583 -5.1592 1.8160 H 0 0 0 0 0 0 -5.1449 -3.2939 1.3507 H 0 0 0 0 0 0 -2.3862 -2.8786 -1.3741 H 0 0 0 0 0 0 -1.7796 -4.2569 -0.5110 H 0 0 0 0 0 0 -0.0233 -2.5097 -0.9473 H 0 0 0 0 0 0 -0.1916 -2.8523 0.7593 H 0 0 0 0 0 0 -1.7821 -0.9599 2.0885 H 0 0 0 0 0 0 -2.3305 0.3490 1.0852 H 0 0 0 0 0 0 -3.7349 -1.1823 -0.2642 H 0 0 0 0 0 0 -4.1292 -1.3164 1.4301 H 0 0 0 0 0 0 -1.3186 1.6665 -0.3038 H 0 0 0 0 0 0 0.5172 3.2769 -0.7254 H 0 0 0 0 0 0 2.8878 2.4767 -0.7428 H 0 0 0 0 0 0 3.3369 -0.0034 -0.3083 H 0 0 0 0 0 0 -5.8880 -6.0489 9.7336 H 0 0 0 0 0 0 -4.2015 -5.8314 9.2546 H 0 0 0 0 0 0 -5.2356 -4.4196 9.5308 H 0 0 0 0 0 0 1.3109 -0.4233 -0.0876 N 0 3 0 0 0 0 1.5417 -1.4029 0.0939 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 25 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 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 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 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 51 2 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02358360 > 42.8984 > 5.72603e-05 > 1 > ZINC02358360-708 $$$$ ZINC02359564 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.8231 5.2447 4.9272 C 0 0 0 0 0 0 -7.5871 5.3965 3.6246 C 0 0 0 0 0 0 -8.9906 5.6288 3.6057 C 0 0 0 0 0 0 -9.7673 5.7363 4.7831 C 0 0 0 0 0 0 -11.1567 5.9687 4.6999 C 0 0 0 0 0 0 -11.7881 6.0966 3.4455 C 0 0 0 0 0 0 -11.0321 5.9924 2.2619 C 0 0 0 0 0 0 -9.6463 5.7601 2.3544 C 0 0 0 0 0 0 -8.8676 5.6515 1.1739 C 0 0 0 0 0 0 -9.0980 5.7169 -0.1413 N 0 0 0 0 0 0 -7.8772 5.5213 -0.7861 N 0 0 0 0 0 0 -6.9264 5.3397 0.1386 C 0 0 0 0 0 0 -7.5064 5.4213 1.3675 N 0 0 0 0 0 0 -6.8239 5.2919 2.5100 N 0 0 0 0 0 0 -5.4724 5.0982 -0.1171 C 0 0 0 0 0 0 -5.2097 3.7346 0.1938 O 0 0 0 0 0 0 -3.9177 3.2770 0.0683 C 0 0 0 0 0 0 -3.6870 1.9277 0.3968 C 0 0 0 0 0 0 -2.3977 1.3711 0.3014 C 0 0 0 0 0 0 -1.3073 2.1605 -0.1178 C 0 0 0 0 0 0 -1.5355 3.5137 -0.4622 C 0 0 0 0 0 0 -2.8266 4.0679 -0.3673 C 0 0 0 0 0 0 -0.0378 1.5275 -0.2089 N 0 0 0 0 0 0 1.1873 2.0810 -0.2354 C 0 0 0 0 0 0 1.4104 3.2859 -0.1442 O 0 0 0 0 0 0 2.3645 1.1066 -0.3600 C 0 0 0 0 0 0 3.3380 1.4444 -1.5137 C 0 0 0 0 0 0 4.6150 0.5937 -1.4187 C 0 0 0 0 0 0 2.6920 1.2881 -2.9032 C 0 0 0 0 0 0 -6.9156 6.1483 5.5297 H 0 0 0 0 0 0 -7.2104 4.4009 5.4983 H 0 0 0 0 0 0 -5.7614 5.0681 4.7493 H 0 0 0 0 0 0 -9.3147 5.6434 5.7589 H 0 0 0 0 0 0 -11.7429 6.0496 5.6043 H 0 0 0 0 0 0 -12.8527 6.2744 3.3904 H 0 0 0 0 0 0 -11.5059 6.0882 1.2946 H 0 0 0 0 0 0 -4.8836 5.7707 0.5082 H 0 0 0 0 0 0 -5.2532 5.3091 -1.1647 H 0 0 0 0 0 0 -4.5128 1.3137 0.7253 H 0 0 0 0 0 0 -2.2579 0.3323 0.5615 H 0 0 0 0 0 0 -0.7339 4.1473 -0.8114 H 0 0 0 0 0 0 -2.9473 5.1047 -0.6404 H 0 0 0 0 0 0 -0.0537 0.5211 -0.2187 H 0 0 0 0 0 0 2.9002 1.1439 0.5892 H 0 0 0 0 0 0 2.0034 0.0832 -0.4659 H 0 0 0 0 0 0 3.6390 2.4887 -1.4068 H 0 0 0 0 0 0 4.3961 -0.4698 -1.5199 H 0 0 0 0 0 0 5.3258 0.8619 -2.2013 H 0 0 0 0 0 0 5.1172 0.7410 -0.4619 H 0 0 0 0 0 0 2.3515 0.2665 -3.0742 H 0 0 0 0 0 0 1.8345 1.9511 -3.0249 H 0 0 0 0 0 0 3.4004 1.5371 -3.6942 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 14 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 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 15 1 0 0 0 13 14 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 1 0 0 0 23 43 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 26 45 1 0 0 0 27 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02359564 > 34.1294 > 0.000125986 > 1 > ZINC02359564-709 $$$$ ZINC02359670 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7195 3.0833 2.9612 C 0 0 0 0 0 0 0.3552 2.8265 1.9014 C 0 0 0 0 0 0 0.0992 1.5834 1.2724 O 0 0 0 0 0 0 0.9247 1.1496 0.3017 C 0 0 0 0 0 0 1.9112 1.7747 -0.0897 O 0 0 0 0 0 0 0.5423 -0.1488 -0.2567 C 0 0 0 0 0 0 1.1488 -0.8916 -1.2457 C 0 0 0 0 0 0 0.4905 -2.0971 -1.5134 N 0 0 0 0 0 0 -0.6022 -2.2729 -0.7678 C 0 0 0 0 0 0 -0.8810 -0.9537 0.3675 S 0 0 0 0 0 0 -1.3680 -3.4277 -0.8714 N 0 0 0 0 0 0 -2.5984 -3.7638 -0.3659 C 0 0 0 0 0 0 -3.2933 -2.8836 0.3365 N 0 0 0 0 0 0 -4.4945 -3.2785 0.7939 C 0 0 0 0 0 0 -5.0305 -4.5469 0.5157 C 0 0 0 0 0 0 -4.1898 -5.4030 -0.2285 C 0 0 0 0 0 0 -2.9840 -4.9909 -0.6739 N 0 0 0 0 0 0 -4.5694 -6.8231 -0.6114 C 0 0 0 0 0 0 -6.3728 -4.9623 1.0458 C 0 0 0 0 0 0 -6.5194 -6.0779 1.5384 O 0 0 0 0 0 0 -7.3638 -4.0676 0.8715 N 0 0 0 0 0 0 -8.7232 -4.1459 1.2853 C 0 0 0 0 0 0 -9.1494 -4.9612 2.3620 C 0 0 0 0 0 0 -10.5016 -4.9826 2.7512 C 0 0 0 0 0 0 -11.4415 -4.1837 2.0765 C 0 0 0 0 0 0 -11.0268 -3.3602 1.0141 C 0 0 0 0 0 0 -9.6731 -3.3333 0.6164 C 0 0 0 0 0 0 -9.2617 -2.4327 -0.5365 C 0 0 0 0 0 0 2.3865 -0.5575 -2.0240 C 0 0 0 0 0 0 -1.7125 3.1144 2.5121 H 0 0 0 0 0 0 -0.7176 2.2989 3.7185 H 0 0 0 0 0 0 -0.5491 4.0351 3.4642 H 0 0 0 0 0 0 1.3438 2.8115 2.3629 H 0 0 0 0 0 0 0.3509 3.6255 1.1585 H 0 0 0 0 0 0 -0.9740 -4.1474 -1.4502 H 0 0 0 0 0 0 -5.0423 -2.5543 1.3792 H 0 0 0 0 0 0 -4.5720 -7.4620 0.2717 H 0 0 0 0 0 0 -5.5624 -6.8507 -1.0597 H 0 0 0 0 0 0 -3.8644 -7.2426 -1.3294 H 0 0 0 0 0 0 -7.1463 -3.2570 0.3171 H 0 0 0 0 0 0 -8.4514 -5.5761 2.9107 H 0 0 0 0 0 0 -10.8146 -5.6124 3.5711 H 0 0 0 0 0 0 -12.4796 -4.2008 2.3759 H 0 0 0 0 0 0 -11.7584 -2.7488 0.5060 H 0 0 0 0 0 0 -8.7783 -3.0144 -1.3221 H 0 0 0 0 0 0 -10.1247 -1.9338 -0.9782 H 0 0 0 0 0 0 -8.5712 -1.6625 -0.1924 H 0 0 0 0 0 0 3.2453 -0.4373 -1.3636 H 0 0 0 0 0 0 2.6337 -1.3372 -2.7450 H 0 0 0 0 0 0 2.2633 0.3737 -2.5772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 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 18 39 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 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02359670 > -109.274 > 0.000131847 > 1 > ZINC02359670-710 $$$$ ZINC02365535 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.3459 3.6755 -4.2341 C 0 0 0 0 0 0 -1.0980 2.5033 -3.9587 O 0 0 0 0 0 0 -1.2310 2.1070 -2.6458 C 0 0 0 0 0 0 -0.6195 2.7630 -1.5506 C 0 0 0 0 0 0 -0.7987 2.2831 -0.2393 C 0 0 0 0 0 0 -1.5977 1.1412 0.0074 C 0 0 0 0 0 0 -2.2195 0.4938 -1.0809 C 0 0 0 0 0 0 -2.0254 0.9710 -2.3979 C 0 0 0 0 0 0 -2.9986 -0.6483 -0.7687 N 0 0 0 0 0 0 -4.0846 -1.1212 -1.4024 C 0 0 0 0 0 0 -4.5158 -0.6662 -2.4608 O 0 0 0 0 0 0 -4.8130 -2.3036 -0.7279 C 0 0 1 0 0 0 -4.0908 -2.7608 -0.0498 H 0 0 0 0 0 0 -6.0113 -1.8431 0.1636 C 0 0 2 0 0 0 -6.2303 -2.6796 0.8280 H 0 0 0 0 0 0 -7.2092 -1.7174 -0.6529 N 0 0 0 0 0 0 -7.4969 -2.4659 -1.7137 C 0 0 0 0 0 0 -8.7142 -2.2792 -2.1929 N 0 0 0 0 0 0 -9.1595 -1.3360 -1.3055 C 0 0 0 0 0 0 -8.3151 -1.0059 -0.3263 N 0 0 0 0 0 0 -6.5549 -3.3835 -2.1588 N 0 0 0 0 0 0 -5.2324 -3.4122 -1.7156 C 0 0 0 0 0 0 -4.3826 -4.3707 -2.1219 C 0 0 0 0 0 0 -5.7072 -0.6514 1.0848 C 0 0 0 0 0 0 -5.2402 -0.8920 2.3957 C 0 0 0 0 0 0 -4.9041 0.1806 3.2445 C 0 0 0 0 0 0 -5.0281 1.5084 2.7873 C 0 0 0 0 0 0 -5.4913 1.7569 1.4823 C 0 0 0 0 0 0 -5.8340 0.6844 0.6373 C 0 0 0 0 0 0 -4.5912 2.8764 3.8175 S 0 0 0 0 0 0 -4.7125 2.3267 5.5414 C 0 0 0 0 0 0 -1.8105 0.6076 1.2630 O 0 0 0 0 0 0 -1.4276 1.3853 2.3881 C 0 0 0 0 0 0 -0.7732 4.5489 -3.7397 H 0 0 0 0 0 0 0.6958 3.5606 -3.9316 H 0 0 0 0 0 0 -0.3579 3.8659 -5.3072 H 0 0 0 0 0 0 -0.0010 3.6359 -1.6901 H 0 0 0 0 0 0 -0.3058 2.8090 0.5632 H 0 0 0 0 0 0 -2.4822 0.4715 -3.2394 H 0 0 0 0 0 0 -2.8258 -1.0122 0.1557 H 0 0 0 0 0 0 -10.1512 -0.9105 -1.3597 H 0 0 0 0 0 0 -6.8525 -3.9808 -2.9151 H 0 0 0 0 0 0 -3.3577 -4.3936 -1.7793 H 0 0 0 0 0 0 -4.6868 -5.1453 -2.8114 H 0 0 0 0 0 0 -5.1295 -1.9037 2.7577 H 0 0 0 0 0 0 -4.5407 -0.0302 4.2375 H 0 0 0 0 0 0 -5.5820 2.7721 1.1250 H 0 0 0 0 0 0 -6.1798 0.8902 -0.3665 H 0 0 0 0 0 0 -5.6901 1.8832 5.7321 H 0 0 0 0 0 0 -3.9396 1.5935 5.7703 H 0 0 0 0 0 0 -4.5841 3.1762 6.2122 H 0 0 0 0 0 0 -0.3430 1.4717 2.4609 H 0 0 0 0 0 0 -1.8683 2.3828 2.3544 H 0 0 0 0 0 0 -1.7825 0.9017 3.2980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 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 2 0 0 0 19 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 23 43 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 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02365535 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 24.7933 > 9.81457e-05 > 1 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > 12_S_10_22_14_13 > 14_S_16_24_12_15 > ZINC02365535-711 $$$$ ZINC02365538 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.4936 8.2141 -0.4553 C 0 0 0 0 0 0 3.7110 7.3285 -0.2295 C 0 0 0 0 0 0 3.6966 5.9676 -0.1868 C 0 0 0 0 0 0 4.9841 5.1573 0.0092 C 0 0 1 0 0 0 5.1020 4.5088 -0.8604 H 0 0 0 0 0 0 6.1386 6.0465 0.0362 N 0 0 0 0 0 0 6.1315 7.3769 -0.0020 C 0 0 0 0 0 0 7.3322 7.9247 0.0440 N 0 0 0 0 0 0 8.0929 6.7856 0.0998 C 0 0 0 0 0 0 7.4246 5.6298 0.0922 N 0 0 0 0 0 0 4.9085 8.0268 -0.0877 N 0 0 0 0 0 0 4.9155 4.3028 1.2749 C 0 0 0 0 0 0 4.9573 4.9087 2.5508 C 0 0 0 0 0 0 4.8240 4.1283 3.7148 C 0 0 0 0 0 0 4.6385 2.7344 3.6115 C 0 0 0 0 0 0 4.5977 2.1268 2.3425 C 0 0 0 0 0 0 4.7391 2.9061 1.1779 C 0 0 0 0 0 0 4.4291 1.7274 5.0490 S 0 0 0 0 0 0 5.0904 2.6414 6.4691 C 0 0 0 0 0 0 2.4684 5.2166 -0.4057 C 0 0 0 0 0 0 2.1725 4.6705 -1.4666 O 0 0 0 0 0 0 1.7238 5.1730 0.7098 N 0 0 0 0 0 0 0.5417 4.4338 0.9605 C 0 0 0 0 0 0 -0.4021 4.1087 -0.0411 C 0 0 0 0 0 0 -1.5639 3.3769 0.2709 C 0 0 0 0 0 0 -1.7768 2.9749 1.6114 C 0 0 0 0 0 0 -0.8456 3.3071 2.6139 C 0 0 0 0 0 0 0.3208 4.0439 2.2981 C 0 0 0 0 0 0 1.2717 4.4150 3.2278 O 0 0 0 0 0 0 1.2265 3.7992 4.5071 C 0 0 0 0 0 0 -2.4282 3.1033 -0.7666 O 0 0 0 0 0 0 -3.5881 2.3327 -0.4901 C 0 0 0 0 0 0 1.7655 8.0809 0.3459 H 0 0 0 0 0 0 2.7562 9.2720 -0.4921 H 0 0 0 0 0 0 2.0086 7.9617 -1.3997 H 0 0 0 0 0 0 9.1722 6.8102 0.1455 H 0 0 0 0 0 0 4.9359 9.0341 -0.1448 H 0 0 0 0 0 0 5.0825 5.9781 2.6413 H 0 0 0 0 0 0 4.8488 4.6154 4.6763 H 0 0 0 0 0 0 4.4502 1.0598 2.2613 H 0 0 0 0 0 0 4.6900 2.4275 0.2101 H 0 0 0 0 0 0 6.1144 2.9607 6.2741 H 0 0 0 0 0 0 4.4800 3.5182 6.6840 H 0 0 0 0 0 0 5.0922 2.0038 7.3532 H 0 0 0 0 0 0 2.1528 5.5571 1.5384 H 0 0 0 0 0 0 -0.2506 4.4177 -1.0648 H 0 0 0 0 0 0 -2.6521 2.4137 1.8995 H 0 0 0 0 0 0 -1.0536 2.9879 3.6230 H 0 0 0 0 0 0 1.2509 2.7112 4.4277 H 0 0 0 0 0 0 2.0982 4.1047 5.0853 H 0 0 0 0 0 0 0.3405 4.1028 5.0655 H 0 0 0 0 0 0 -3.3287 1.3456 -0.1052 H 0 0 0 0 0 0 -4.2426 2.8388 0.2208 H 0 0 0 0 0 0 -4.1519 2.1889 -1.4117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 12 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02365538 > 4_S_6_3_12_5 > 23.4791 > 6.37922e-05 > 1 > 4_S_6_3_12_5 > 4_S_6_3_12_5 > ZINC02365538-712 $$$$ ZINC02372870 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -7.6222 0.4488 -1.7116 C 0 0 0 0 0 0 -7.7143 -1.0863 -1.6919 C 0 0 2 0 0 0 -7.6641 -1.3662 -2.7422 H 0 0 0 0 0 0 -9.0914 -1.5858 -1.2546 C 0 0 0 0 0 0 -9.2935 -2.2394 -0.0173 C 0 0 0 0 0 0 -10.5747 -2.6934 0.3508 C 0 0 0 0 0 0 -11.6679 -2.4991 -0.5139 C 0 0 0 0 0 0 -11.4779 -1.8490 -1.7475 C 0 0 0 0 0 0 -10.1961 -1.3950 -2.1143 C 0 0 0 0 0 0 -6.5589 -1.7351 -1.0085 N 0 0 3 0 0 0 -5.9134 -2.8959 -1.6779 C 0 0 2 0 0 0 -5.1670 -3.3006 -0.9970 H 0 0 0 0 0 0 -5.1701 -2.4980 -2.9640 C 0 0 0 0 0 0 -4.5052 -3.7369 -3.5791 C 0 0 0 0 0 0 -5.4811 -4.7471 -3.8325 O 0 0 0 0 0 0 -6.2211 -5.2247 -2.7046 C 0 0 0 0 0 0 -6.9044 -4.0345 -1.9878 C 0 0 0 0 0 0 -5.3116 -6.0467 -1.7680 C 0 0 0 0 0 0 -7.2882 -6.1539 -3.3020 C 0 0 0 0 0 0 -5.9207 -1.1748 0.5204 S 0 0 0 0 0 0 -5.3329 -2.3359 1.2057 O 0 0 0 0 0 0 -6.9437 -0.3627 1.1940 O 0 0 0 0 0 0 -4.5766 -0.0984 0.0220 C 0 0 0 0 0 0 -4.7526 1.2978 0.0102 C 0 0 0 0 0 0 -3.6923 2.1333 -0.3931 C 0 0 0 0 0 0 -2.4498 1.5744 -0.7834 C 0 0 0 0 0 0 -2.2766 0.1733 -0.7369 C 0 0 0 0 0 0 -3.3386 -0.6627 -0.3385 C 0 0 0 0 0 0 -1.3354 2.3615 -1.1795 N 0 0 0 0 0 0 -1.3313 3.5896 -1.7253 C 0 0 0 0 0 0 -2.3397 4.2325 -2.0033 O 0 0 0 0 0 0 0.0385 4.1796 -2.0305 C 0 0 0 0 0 0 -7.8236 0.8886 -0.7363 H 0 0 0 0 0 0 -6.6427 0.7839 -2.0506 H 0 0 0 0 0 0 -8.3577 0.8693 -2.3973 H 0 0 0 0 0 0 -8.4712 -2.4008 0.6631 H 0 0 0 0 0 0 -10.7160 -3.1887 1.3004 H 0 0 0 0 0 0 -12.6506 -2.8462 -0.2294 H 0 0 0 0 0 0 -12.3161 -1.6974 -2.4120 H 0 0 0 0 0 0 -10.0640 -0.8979 -3.0641 H 0 0 0 0 0 0 -5.8470 -2.0714 -3.7027 H 0 0 0 0 0 0 -4.4175 -1.7380 -2.7565 H 0 0 0 0 0 0 -3.7110 -4.1157 -2.9360 H 0 0 0 0 0 0 -4.0326 -3.4710 -4.5248 H 0 0 0 0 0 0 -7.3858 -4.3734 -1.0692 H 0 0 0 0 0 0 -7.7050 -3.6637 -2.6273 H 0 0 0 0 0 0 -5.8895 -6.4932 -0.9581 H 0 0 0 0 0 0 -4.8268 -6.8590 -2.3101 H 0 0 0 0 0 0 -4.5258 -5.4529 -1.3048 H 0 0 0 0 0 0 -7.9228 -5.6231 -4.0123 H 0 0 0 0 0 0 -6.8316 -6.9874 -3.8365 H 0 0 0 0 0 0 -7.9341 -6.5689 -2.5275 H 0 0 0 0 0 0 -5.6995 1.7221 0.3108 H 0 0 0 0 0 0 -3.8496 3.2024 -0.3874 H 0 0 0 0 0 0 -1.3326 -0.2739 -1.0125 H 0 0 0 0 0 0 -3.2142 -1.7351 -0.3026 H 0 0 0 0 0 0 -0.4324 1.9244 -1.0900 H 0 0 0 0 0 0 -0.0651 5.1882 -2.4324 H 0 0 0 0 0 0 0.6431 4.2369 -1.1254 H 0 0 0 0 0 0 0.5618 3.5729 -2.7693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC02372870 > 2_R_10_4_1_3 > 11_R_10_17_13_12 > -1.69376 > 8.29682e-05 > 1 > 2_R_10_4_1_3 > 11_R_10_17_13_12 > 2_R_10_4_1_3 > 11_R_10_17_13_12 > ZINC02372870-713 $$$$ ZINC02390755 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.0150 -5.4620 5.2579 C 0 0 0 0 0 0 0.1573 -4.4258 6.3860 C 0 0 0 0 0 0 1.6318 -4.4704 6.8426 C 0 0 0 0 0 0 -0.7183 -4.8282 7.5891 C 0 0 0 0 0 0 -0.2725 -3.0370 5.8796 C 0 0 0 0 0 0 -1.5966 -2.8421 5.4224 C 0 0 0 0 0 0 -2.0269 -1.5867 4.9543 C 0 0 0 0 0 0 -1.1408 -0.4924 4.9298 C 0 0 0 0 0 0 0.1816 -0.6730 5.3908 C 0 0 0 0 0 0 0.6107 -1.9303 5.8570 C 0 0 0 0 0 0 -1.6354 0.8631 4.4285 C 0 0 1 0 0 0 -2.4904 0.7404 3.7616 H 0 0 0 0 0 0 -1.9941 1.8076 5.5391 C 0 0 0 0 0 0 -3.0896 1.6336 6.4968 C 0 0 0 0 0 0 -3.8633 0.6768 6.4639 O 0 0 0 0 0 0 -3.1993 2.7329 7.4898 C 0 0 0 0 0 0 -4.1651 2.6783 8.5183 C 0 0 0 0 0 0 -4.2566 3.7231 9.4555 C 0 0 0 0 0 0 -3.3861 4.8255 9.3700 C 0 0 0 0 0 0 -2.4212 4.8868 8.3456 C 0 0 0 0 0 0 -2.3198 3.8464 7.4010 C 0 0 0 0 0 0 -1.3654 3.9497 6.4097 O 0 0 0 0 0 0 -1.2443 2.9038 5.5295 C 0 0 0 0 0 0 -0.3294 2.8345 4.4160 C 0 0 0 0 0 0 0.5167 3.6613 4.0824 O 0 0 0 0 0 0 -0.6006 1.6760 3.7710 N 0 0 0 0 0 0 0.0217 1.2339 2.5226 C 0 0 0 0 0 0 -0.7806 1.7048 1.2986 C 0 0 0 0 0 0 -0.1448 1.2642 -0.0249 C 0 0 0 0 0 0 -0.9616 1.7003 -1.0896 O 0 0 0 0 0 0 -5.1821 3.6685 10.4405 F 0 0 0 0 0 0 0.5782 -5.1918 4.3834 H 0 0 0 0 0 0 0.3033 -6.4552 5.5761 H 0 0 0 0 0 0 -1.0518 -5.5486 4.9332 H 0 0 0 0 0 0 1.8196 -3.7811 7.6666 H 0 0 0 0 0 0 1.9076 -5.4655 7.1934 H 0 0 0 0 0 0 2.3134 -4.2209 6.0286 H 0 0 0 0 0 0 -1.7736 -4.8967 7.3255 H 0 0 0 0 0 0 -0.4255 -5.7994 7.9891 H 0 0 0 0 0 0 -0.6320 -4.1009 8.3973 H 0 0 0 0 0 0 -2.3022 -3.6594 5.4317 H 0 0 0 0 0 0 -3.0492 -1.4673 4.6239 H 0 0 0 0 0 0 0.8829 0.1487 5.3942 H 0 0 0 0 0 0 1.6308 -2.0160 6.1969 H 0 0 0 0 0 0 -4.8382 1.8359 8.5943 H 0 0 0 0 0 0 -3.4627 5.6238 10.0932 H 0 0 0 0 0 0 -1.7560 5.7359 8.2824 H 0 0 0 0 0 0 0.0993 0.1461 2.5196 H 0 0 0 0 0 0 1.0443 1.6121 2.4687 H 0 0 0 0 0 0 -0.8645 2.7929 1.3111 H 0 0 0 0 0 0 -1.7981 1.3156 1.3552 H 0 0 0 0 0 0 -0.0470 0.1782 -0.0649 H 0 0 0 0 0 0 0.8541 1.6901 -0.1326 H 0 0 0 0 0 0 -0.5569 1.4593 -1.9104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 26 1 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 45 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02390755 > 11_S_26_13_8_12 > 7.17806 > 0.000126438 > 1 > 11_S_26_13_8_12 > 11_S_26_13_8_12 > ZINC02390755-714 $$$$ ZINC02396117 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.9545 6.9906 -4.2741 C 0 0 0 0 0 0 -9.0841 5.6575 -3.5274 C 0 0 0 0 0 0 -8.9345 5.8149 -2.0076 C 0 0 0 0 0 0 -9.0638 4.4764 -1.2682 C 0 0 0 0 0 0 -8.9028 4.6728 0.1720 N 0 0 2 0 0 0 -9.1086 3.3203 1.2090 S 0 0 0 0 0 0 -10.3006 2.5993 0.7405 O 0 0 0 0 0 0 -9.0649 3.8588 2.5756 O 0 0 0 0 0 0 -7.6252 2.3326 0.9155 C 0 0 0 0 0 0 -6.5476 2.5209 1.8042 C 0 0 0 0 0 0 -5.3515 1.7929 1.6486 C 0 0 0 0 0 0 -5.2496 0.8614 0.5951 C 0 0 0 0 0 0 -6.3226 0.6681 -0.2960 C 0 0 0 0 0 0 -7.5285 1.4019 -0.1527 C 0 0 0 0 0 0 -8.5909 1.2598 -1.0213 O 0 0 0 0 0 0 -8.5838 0.1790 -1.9418 C 0 0 0 0 0 0 -4.2460 2.0124 2.5816 C 0 0 0 0 0 0 -4.3985 2.1825 3.9019 N 0 0 0 0 0 0 -3.1531 2.3639 4.4954 N 0 0 0 0 0 0 -2.2434 2.3188 3.5208 C 0 0 0 0 0 0 -2.9082 2.1006 2.3139 N 0 0 0 0 0 0 -2.3956 2.0015 1.0809 N 0 0 0 0 0 0 -1.0475 2.1230 1.0246 C 0 0 0 0 0 0 -0.2231 2.3393 2.1627 C 0 0 0 0 0 0 -0.8328 2.4401 3.4390 C 0 0 0 0 0 0 -0.0785 2.6574 4.6082 C 0 0 0 0 0 0 1.3210 2.7763 4.5063 C 0 0 0 0 0 0 1.9479 2.6782 3.2470 C 0 0 0 0 0 0 1.1839 2.4615 2.0807 C 0 0 0 0 0 0 -0.4621 2.0105 -0.3713 C 0 0 0 0 0 0 -9.7200 7.6988 -3.9552 H 0 0 0 0 0 0 -7.9805 7.4490 -4.0997 H 0 0 0 0 0 0 -9.0648 6.8467 -5.3493 H 0 0 0 0 0 0 -8.3301 4.9625 -3.8993 H 0 0 0 0 0 0 -10.0529 5.2107 -3.7552 H 0 0 0 0 0 0 -9.6897 6.5116 -1.6410 H 0 0 0 0 0 0 -7.9646 6.2619 -1.7834 H 0 0 0 0 0 0 -8.3079 3.7762 -1.6232 H 0 0 0 0 0 0 -10.0379 4.0232 -1.4625 H 0 0 0 0 0 0 -9.4963 5.4214 0.5236 H 0 0 0 0 0 0 -6.6417 3.2327 2.6122 H 0 0 0 0 0 0 -4.3439 0.2856 0.4694 H 0 0 0 0 0 0 -6.1899 -0.0505 -1.0898 H 0 0 0 0 0 0 -7.8040 0.3017 -2.6942 H 0 0 0 0 0 0 -8.4541 -0.7787 -1.4355 H 0 0 0 0 0 0 -9.5407 0.1479 -2.4629 H 0 0 0 0 0 0 -0.5693 2.7317 5.5690 H 0 0 0 0 0 0 1.9132 2.9431 5.3949 H 0 0 0 0 0 0 3.0224 2.7708 3.1762 H 0 0 0 0 0 0 1.6949 2.3924 1.1321 H 0 0 0 0 0 0 0.2328 1.1724 -0.4256 H 0 0 0 0 0 0 0.0703 2.9247 -0.6343 H 0 0 0 0 0 0 -1.2395 1.8499 -1.1195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 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 41 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 30 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 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02396117 > 35.1108 > 4.83588e-05 > 1 > 5_R_6_4_40 > 5_R_6_4_40 > ZINC02396117-715 $$$$ ZINC02397538 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -8.7837 -3.8759 -12.1336 C 0 0 0 0 0 0 -8.2843 -4.9230 -11.3149 O 0 0 0 0 0 0 -7.7964 -4.5979 -10.0684 C 0 0 0 0 0 0 -7.3173 -5.6575 -9.2747 C 0 0 0 0 0 0 -6.8016 -5.4186 -7.9865 C 0 0 0 0 0 0 -6.7468 -4.1081 -7.4668 C 0 0 0 0 0 0 -7.2337 -3.0437 -8.2572 C 0 0 0 0 0 0 -7.7523 -3.2822 -9.5454 C 0 0 0 0 0 0 -6.2138 -3.8620 -6.1156 C 0 0 0 0 0 0 -6.5607 -4.6391 -5.0722 C 0 0 0 0 0 0 -5.3100 -2.8113 -6.0339 N 0 0 0 0 0 0 -5.3182 -2.2922 -4.6990 O 0 0 0 0 0 0 -5.6146 -0.9025 -4.6944 C 0 0 0 0 0 0 -5.6220 -0.4679 -3.2619 C 0 0 0 0 0 0 -4.4924 0.0074 -2.6262 N 0 0 0 0 0 0 -5.0138 0.2061 -1.4617 C 0 0 0 0 0 0 -4.2121 0.7154 -0.3584 C 0 0 0 0 0 0 -2.8536 1.0923 -0.1905 C 0 0 0 0 0 0 -2.6515 1.5078 1.1148 C 0 0 0 0 0 0 -4.1058 1.4354 2.1340 S 0 0 0 0 0 0 -5.0155 0.8344 0.7632 C 0 0 0 0 0 0 -6.3585 0.5476 0.9082 N 0 0 0 0 0 0 -7.0194 0.0777 -0.1757 C 0 0 0 0 0 0 -6.2927 -0.0698 -1.3297 N 0 0 0 0 0 0 -6.7539 -0.5191 -2.5264 N 0 0 0 0 0 0 -1.3385 1.9739 1.6524 C 0 0 0 0 0 0 -0.1688 1.5633 0.7375 C 0 0 0 0 0 0 -0.4934 1.8042 -0.7517 C 0 0 0 0 0 0 -1.7546 1.0433 -1.2143 C 0 0 0 0 0 0 -9.1314 -4.2933 -13.0785 H 0 0 0 0 0 0 -9.6301 -3.3725 -11.6646 H 0 0 0 0 0 0 -8.0079 -3.1441 -12.3623 H 0 0 0 0 0 0 -7.3466 -6.6660 -9.6602 H 0 0 0 0 0 0 -6.4358 -6.2486 -7.3997 H 0 0 0 0 0 0 -7.2314 -2.0352 -7.8731 H 0 0 0 0 0 0 -8.1161 -2.4386 -10.1109 H 0 0 0 0 0 0 -7.2613 -5.4528 -5.1867 H 0 0 0 0 0 0 -6.1534 -4.4778 -4.0844 H 0 0 0 0 0 0 -5.3916 -2.0647 -6.7085 H 0 0 0 0 0 0 -6.5909 -0.7081 -5.1412 H 0 0 0 0 0 0 -4.8601 -0.3376 -5.2433 H 0 0 0 0 0 0 -8.0692 -0.1740 -0.1500 H 0 0 0 0 0 0 -1.1819 1.5828 2.6584 H 0 0 0 0 0 0 -1.3633 3.0602 1.7446 H 0 0 0 0 0 0 0.0366 0.5011 0.8785 H 0 0 0 0 0 0 0.7392 2.0929 1.0276 H 0 0 0 0 0 0 -0.6575 2.8730 -0.8950 H 0 0 0 0 0 0 0.3557 1.5390 -1.3822 H 0 0 0 0 0 0 -2.0983 1.4461 -2.1677 H 0 0 0 0 0 0 -1.4957 0.0015 -1.4063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 25 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 24 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02397538 > 68.3239 > 9.25753e-05 > 1 > ZINC02397538-716 $$$$ ZINC02406531 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.4836 10.7528 0.4130 C 0 0 0 0 0 0 -2.2073 9.9248 0.4222 C 0 0 0 0 0 0 -0.9878 10.4970 0.4887 C 0 0 0 0 0 0 0.2140 9.7006 0.4965 C 0 0 0 0 0 0 0.1059 8.3649 0.4358 C 0 0 0 0 0 0 -1.1466 7.7060 0.3643 N 0 0 0 0 0 0 -2.3591 8.4715 0.3553 C 0 0 0 0 0 0 -3.5080 7.8759 0.2914 N 0 0 0 0 0 0 -3.5771 6.4871 0.2248 C 0 0 0 0 0 0 -2.4813 5.7025 0.2320 C 0 0 0 0 0 0 -1.1593 6.3345 0.3038 C 0 0 0 0 0 0 -0.1238 5.6596 0.3053 O 0 0 0 0 0 0 -2.5481 4.2485 0.1504 C 0 0 0 0 0 0 -3.1481 3.5467 -0.8377 C 0 0 0 0 0 0 -3.7590 4.1877 -1.9589 C 0 0 0 0 0 0 -4.2431 4.6633 -2.8980 N 0 0 0 0 0 0 -3.1739 2.0852 -0.7812 C 0 0 0 0 0 0 -2.7000 1.4199 0.1398 O 0 0 0 0 0 0 -3.7693 1.4925 -1.8325 N 0 0 0 0 0 0 -3.9261 0.0519 -2.0021 C 0 0 0 0 0 0 -2.6654 -0.5565 -2.6499 C 0 0 0 0 0 0 -2.8389 -2.0608 -2.9146 C 0 0 0 0 0 0 -4.0854 -2.3388 -3.7694 C 0 0 0 0 0 0 -5.3436 -1.7385 -3.1226 C 0 0 0 0 0 0 -5.1728 -0.2332 -2.8617 C 0 0 0 0 0 0 -4.8481 5.9519 0.1694 O 0 0 0 0 0 0 -5.9527 6.7623 0.0609 C 0 0 0 0 0 0 -6.6250 7.2015 1.2196 C 0 0 0 0 0 0 -7.7635 8.0237 1.1071 C 0 0 0 0 0 0 -8.2356 8.4026 -0.1651 C 0 0 0 0 0 0 -7.5702 7.9574 -1.3243 C 0 0 0 0 0 0 -6.4317 7.1356 -1.2113 C 0 0 0 0 0 0 -4.1119 10.4951 1.2667 H 0 0 0 0 0 0 -3.2697 11.8205 0.4609 H 0 0 0 0 0 0 -4.0548 10.5633 -0.4970 H 0 0 0 0 0 0 -0.9022 11.5730 0.5369 H 0 0 0 0 0 0 1.1861 10.1717 0.5502 H 0 0 0 0 0 0 0.9823 7.7299 0.4392 H 0 0 0 0 0 0 -2.0837 3.7029 0.9608 H 0 0 0 0 0 0 -4.1471 2.0695 -2.5701 H 0 0 0 0 0 0 -4.0766 -0.4113 -1.0238 H 0 0 0 0 0 0 -2.4449 -0.0477 -3.5893 H 0 0 0 0 0 0 -1.8002 -0.3999 -2.0035 H 0 0 0 0 0 0 -2.9210 -2.5900 -1.9640 H 0 0 0 0 0 0 -1.9511 -2.4557 -3.4099 H 0 0 0 0 0 0 -4.2123 -3.4139 -3.9037 H 0 0 0 0 0 0 -3.9481 -1.9187 -4.7670 H 0 0 0 0 0 0 -5.5515 -2.2510 -2.1821 H 0 0 0 0 0 0 -6.2093 -1.9094 -3.7636 H 0 0 0 0 0 0 -6.0653 0.1536 -2.3676 H 0 0 0 0 0 0 -5.0966 0.2881 -3.8172 H 0 0 0 0 0 0 -6.2601 6.9105 2.1933 H 0 0 0 0 0 0 -8.2738 8.3626 1.9967 H 0 0 0 0 0 0 -9.1089 9.0330 -0.2521 H 0 0 0 0 0 0 -7.9314 8.2443 -2.3011 H 0 0 0 0 0 0 -5.9204 6.7933 -2.0996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 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 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 39 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02406531 > 43.1642 > 8.64162e-05 > 1 > ZINC02406531-717 $$$$ ZINC02408865 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 8.9778 7.2889 0.0030 C 0 0 0 0 0 0 7.5186 7.7516 -0.0143 C 0 0 0 0 0 0 6.6699 6.6169 -0.0052 O 0 0 0 0 0 0 5.3411 6.7957 -0.0172 C 0 0 0 0 0 0 4.7747 7.8892 -0.0373 O 0 0 0 0 0 0 4.5863 5.4679 -0.0052 C 0 0 0 0 0 0 2.7760 5.6753 0.0097 S 0 0 0 0 0 0 2.3019 3.9722 0.0189 C 0 0 0 0 0 0 3.1884 2.9586 -0.0002 N 0 0 0 0 0 0 2.4556 1.7743 0.0091 N 0 0 0 0 0 0 1.1857 2.1675 0.0353 C 0 0 0 0 0 0 1.0429 3.4914 0.0399 N 0 0 0 0 0 0 -0.2512 4.1255 0.0611 C 0 0 0 0 0 0 -0.2590 5.3552 0.0925 O 0 0 0 0 0 0 -1.4470 3.2516 0.0645 C 0 0 0 0 0 0 -1.2179 1.9063 0.0760 C 0 0 0 0 0 0 0.0618 1.3619 0.0555 N 0 0 0 0 0 0 0.2006 0.3628 0.0063 H 0 0 0 0 0 0 -2.3198 0.9243 0.0275 C 0 0 0 0 0 0 -2.1479 -0.4240 0.4234 C 0 0 0 0 0 0 -3.2267 -1.3282 0.3762 C 0 0 0 0 0 0 -4.4915 -0.8935 -0.0595 C 0 0 0 0 0 0 -4.6773 0.4481 -0.4396 C 0 0 0 0 0 0 -3.5973 1.3538 -0.3895 C 0 0 0 0 0 0 -3.8034 2.8008 -0.7911 C 0 0 0 0 0 0 -2.9016 3.7996 -0.0166 C 0 0 0 0 0 0 -3.0736 5.2043 -0.6581 C 0 0 0 0 0 0 -3.1733 6.2345 0.4809 C 0 0 0 0 0 0 -3.0783 5.4458 1.7885 C 0 0 0 0 0 0 -3.4499 4.0136 1.4108 C 0 0 0 0 0 0 9.1914 6.6994 0.8949 H 0 0 0 0 0 0 9.2047 6.6753 -0.8690 H 0 0 0 0 0 0 9.6549 8.1431 -0.0035 H 0 0 0 0 0 0 7.3244 8.3528 -0.9040 H 0 0 0 0 0 0 7.3112 8.3768 0.8557 H 0 0 0 0 0 0 4.8912 4.8993 0.8732 H 0 0 0 0 0 0 4.8763 4.8930 -0.8845 H 0 0 0 0 0 0 -1.1952 -0.7821 0.7816 H 0 0 0 0 0 0 -3.0850 -2.3552 0.6800 H 0 0 0 0 0 0 -5.3201 -1.5861 -0.0954 H 0 0 0 0 0 0 -5.6525 0.7792 -0.7665 H 0 0 0 0 0 0 -3.5785 2.8625 -1.8569 H 0 0 0 0 0 0 -4.8568 3.0662 -0.6904 H 0 0 0 0 0 0 -2.2969 5.4506 -1.3824 H 0 0 0 0 0 0 -4.0065 5.2529 -1.2219 H 0 0 0 0 0 0 -4.1270 6.7610 0.4246 H 0 0 0 0 0 0 -2.3870 6.9883 0.4172 H 0 0 0 0 0 0 -3.7228 5.8527 2.5685 H 0 0 0 0 0 0 -2.0551 5.4771 2.1651 H 0 0 0 0 0 0 -4.5375 3.9272 1.4194 H 0 0 0 0 0 0 -3.0731 3.2826 2.1279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 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 17 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 26 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 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 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02408865 > 21.2183 > 7.7207e-05 > 1 > ZINC02408865-718 $$$$ ZINC02409784 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.1806 0.1437 1.4880 C 0 0 0 0 0 0 0.0915 0.9028 2.2126 C 0 0 0 0 0 0 -1.0356 1.3875 1.5362 C 0 0 0 0 0 0 -1.9763 2.0733 2.3170 C 0 0 0 0 0 0 -1.7945 2.2503 3.6313 N 0 0 0 0 0 0 -0.7008 1.7401 4.1780 C 0 0 0 0 0 0 0.2571 1.0826 3.5348 N 0 0 0 0 0 0 -0.4433 1.8917 5.5188 N 0 0 0 0 0 0 -1.1366 2.3985 6.6159 C 0 0 0 0 0 0 -2.3435 2.8520 6.6521 N 0 0 0 0 0 0 -2.5843 3.1960 7.9645 C 0 0 0 0 0 0 -3.6340 3.6555 8.4094 O 0 0 0 0 0 0 -1.3767 2.9298 8.7201 C 0 0 0 0 0 0 -1.3134 3.1802 10.0502 C 0 0 0 0 0 0 -0.1553 3.0695 10.9472 C 0 0 0 0 0 0 1.0661 3.7143 10.6558 C 0 0 0 0 0 0 2.1671 3.5826 11.5238 C 0 0 0 0 0 0 2.0493 2.8156 12.6985 C 0 0 0 0 0 0 0.8276 2.1866 13.0058 C 0 0 0 0 0 0 -0.2714 2.3181 12.1348 C 0 0 0 0 0 0 -0.4600 2.4159 7.8224 N 0 0 0 0 0 0 0.7005 1.8073 8.1608 C 0 0 0 0 0 0 1.9237 2.3681 7.7326 C 0 0 0 0 0 0 3.1543 1.7722 8.0630 C 0 0 0 0 0 0 3.1498 0.5794 8.8233 C 0 0 0 0 0 0 1.9347 0.0001 9.2347 C 0 0 0 0 0 0 0.6967 0.6025 8.9047 C 0 0 0 0 0 0 -0.5254 0.0689 9.2565 O 0 0 0 0 0 0 -0.5521 -0.9757 10.2171 C 0 0 0 0 0 0 4.2924 2.4041 7.6140 O 0 0 0 0 0 0 5.5512 1.8568 7.9785 C 0 0 0 0 0 0 -3.2377 2.6550 1.7191 C 0 0 0 0 0 0 0.9537 -0.9221 1.4837 H 0 0 0 0 0 0 2.1449 0.2887 1.9758 H 0 0 0 0 0 0 1.2683 0.4839 0.4563 H 0 0 0 0 0 0 -1.1754 1.2432 0.4746 H 0 0 0 0 0 0 0.4552 1.4857 5.6970 H 0 0 0 0 0 0 -2.2013 3.5848 10.5179 H 0 0 0 0 0 0 1.1633 4.3114 9.7608 H 0 0 0 0 0 0 3.1003 4.0731 11.2879 H 0 0 0 0 0 0 2.8925 2.7165 13.3667 H 0 0 0 0 0 0 0.7318 1.6043 13.9107 H 0 0 0 0 0 0 -1.2051 1.8295 12.3743 H 0 0 0 0 0 0 1.9255 3.2847 7.1601 H 0 0 0 0 0 0 4.0668 0.0833 9.1019 H 0 0 0 0 0 0 1.9798 -0.9161 9.8023 H 0 0 0 0 0 0 -0.1129 -1.8919 9.8209 H 0 0 0 0 0 0 -0.0327 -0.6902 11.1332 H 0 0 0 0 0 0 -1.5871 -1.1937 10.4800 H 0 0 0 0 0 0 5.6810 0.8519 7.5745 H 0 0 0 0 0 0 6.3464 2.4806 7.5705 H 0 0 0 0 0 0 5.6762 1.8306 9.0619 H 0 0 0 0 0 0 -3.0183 3.6042 1.2314 H 0 0 0 0 0 0 -3.6648 1.9738 0.9838 H 0 0 0 0 0 0 -3.9865 2.8332 2.4922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 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 37 1 0 0 0 9 21 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 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 30 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 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02409784 > -80.2977 > 0.00011209 > 1 > ZINC02409784-719 $$$$ ZINC02415726 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -1.3734 7.6268 -5.8790 C 0 0 0 0 0 0 -2.2236 6.5648 -5.4714 O 0 0 0 0 0 0 -2.2007 6.1848 -4.1481 C 0 0 0 0 0 0 -3.0764 5.1453 -3.7707 C 0 0 0 0 0 0 -3.1211 4.6871 -2.4391 C 0 0 0 0 0 0 -2.2844 5.2765 -1.4733 C 0 0 0 0 0 0 -1.4026 6.3131 -1.8321 C 0 0 0 0 0 0 -1.3600 6.7681 -3.1652 C 0 0 0 0 0 0 -2.3081 4.6673 0.2094 S 0 0 0 0 0 0 -3.6557 4.1274 0.4689 O 0 0 0 0 0 0 -1.7580 5.7108 1.0908 O 0 0 0 0 0 0 -1.1747 3.3113 0.1474 C 0 0 0 0 0 0 0.2230 3.4351 -0.0916 C 0 0 0 0 0 0 0.8402 2.1606 -0.1330 C 0 0 0 0 0 0 2.1662 1.9332 -0.3550 N 0 0 0 0 0 0 2.8910 3.0650 -0.5295 C 0 0 0 0 0 0 4.2796 2.9615 -0.7536 C 0 0 0 0 0 0 5.0762 4.1053 -0.9441 C 0 0 0 0 0 0 4.4850 5.3793 -0.9124 C 0 0 0 0 0 0 3.1012 5.5011 -0.6907 C 0 0 0 0 0 0 2.2872 4.3656 -0.4974 C 0 0 0 0 0 0 0.9565 4.5407 -0.2895 N 0 0 0 0 0 0 -0.1830 1.2407 0.0741 N 0 0 0 0 0 0 -1.3797 1.9512 0.2155 C 0 0 0 0 0 0 -2.6145 1.3230 0.4005 N 0 0 0 0 0 0 -0.0242 -0.2015 0.1292 C 0 0 0 0 0 0 -0.0430 -0.7176 1.5772 C 0 0 1 0 0 0 -1.0116 -0.5086 2.0343 H 0 0 0 0 0 0 0.2587 -2.2087 1.7151 C 0 0 0 0 0 0 0.7768 -2.2838 3.1345 C 0 0 0 0 0 0 1.5872 -0.9957 3.2389 C 0 0 0 0 0 0 0.9451 -0.0656 2.3718 O 0 0 0 0 0 0 -1.5174 7.8146 -6.9429 H 0 0 0 0 0 0 -1.6058 8.5505 -5.3472 H 0 0 0 0 0 0 -0.3225 7.3765 -5.7281 H 0 0 0 0 0 0 -3.7207 4.6971 -4.5131 H 0 0 0 0 0 0 -3.7939 3.8915 -2.1528 H 0 0 0 0 0 0 -0.7601 6.7493 -1.0801 H 0 0 0 0 0 0 -0.6725 7.5641 -3.4062 H 0 0 0 0 0 0 4.7387 1.9843 -0.7771 H 0 0 0 0 0 0 6.1386 4.0028 -1.1121 H 0 0 0 0 0 0 5.0898 6.2633 -1.0552 H 0 0 0 0 0 0 2.6520 6.4831 -0.6636 H 0 0 0 0 0 0 -2.7863 0.3370 0.5259 H 0 0 0 0 0 0 -3.4342 1.9051 0.5700 H 0 0 0 0 0 0 -0.8175 -0.6650 -0.4571 H 0 0 0 0 0 0 0.9176 -0.4659 -0.3525 H 0 0 0 0 0 0 -0.6150 -2.8378 1.5429 H 0 0 0 0 0 0 1.0423 -2.5100 1.0183 H 0 0 0 0 0 0 1.3701 -3.1769 3.3327 H 0 0 0 0 0 0 -0.0545 -2.2606 3.8407 H 0 0 0 0 0 0 2.6058 -1.1541 2.8824 H 0 0 0 0 0 0 1.6413 -0.6178 4.2604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 2 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 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 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02415726 > 27_R_32_26_29_28 > 103.631 > 6.28165e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC02415726-720 $$$$ ZINC02417054 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1128 -8.7829 -4.7470 C 0 0 0 0 0 0 2.4313 -8.6902 -4.2274 O 0 0 0 0 0 0 2.6916 -7.7255 -3.2801 C 0 0 0 0 0 0 4.0147 -7.6519 -2.7961 C 0 0 0 0 0 0 4.3770 -6.6927 -1.8299 C 0 0 0 0 0 0 3.4058 -5.8017 -1.3405 C 0 0 0 0 0 0 2.0799 -5.8594 -1.8099 C 0 0 0 0 0 0 1.7221 -6.8193 -2.7777 C 0 0 0 0 0 0 3.8741 -4.5415 -0.1553 S 0 0 0 0 0 0 5.0399 -4.9867 0.6197 O 0 0 0 0 0 0 2.6777 -3.9963 0.5035 O 0 0 0 0 0 0 4.4377 -3.2598 -1.1353 N 0 0 0 0 0 0 3.9631 -2.9914 -2.3562 C 0 0 0 0 0 0 2.7201 -2.3298 -2.5191 C 0 0 0 0 0 0 2.2362 -2.0421 -3.7452 N 0 0 0 0 0 0 2.9739 -2.4299 -4.8133 C 0 0 0 0 0 0 2.5104 -2.1616 -6.1172 C 0 0 0 0 0 0 3.2493 -2.5608 -7.2474 C 0 0 0 0 0 0 4.4698 -3.2391 -7.0802 C 0 0 0 0 0 0 4.9459 -3.5128 -5.7837 C 0 0 0 0 0 0 4.2182 -3.1179 -4.6430 C 0 0 0 0 0 0 4.7036 -3.3937 -3.4089 N 0 0 0 0 0 0 1.9736 -2.0023 -1.4472 N 0 0 0 0 0 0 0.6900 -1.3208 -1.4342 C 0 0 0 0 0 0 -0.0597 -1.6226 -0.1247 C 0 0 0 0 0 0 -1.4156 -0.9006 -0.0789 C 0 0 0 0 0 0 -1.2466 0.6149 -0.2724 C 0 0 0 0 0 0 -0.4895 0.9247 -1.5738 C 0 0 0 0 0 0 0.8642 0.1986 -1.6189 C 0 0 0 0 0 0 0.8158 -7.8605 -5.2479 H 0 0 0 0 0 0 1.0724 -9.5850 -5.4838 H 0 0 0 0 0 0 0.3912 -9.0187 -3.9637 H 0 0 0 0 0 0 4.7596 -8.3360 -3.1761 H 0 0 0 0 0 0 5.3934 -6.6261 -1.4690 H 0 0 0 0 0 0 1.3463 -5.1611 -1.4329 H 0 0 0 0 0 0 0.6989 -6.8370 -3.1203 H 0 0 0 0 0 0 4.3572 -2.4279 -0.5748 H 0 0 0 0 0 0 1.5723 -1.6417 -6.2409 H 0 0 0 0 0 0 2.8788 -2.3465 -8.2411 H 0 0 0 0 0 0 5.0420 -3.5490 -7.9445 H 0 0 0 0 0 0 5.8832 -4.0326 -5.6518 H 0 0 0 0 0 0 2.2125 -2.4858 -0.5832 H 0 0 0 0 0 0 0.0923 -1.7055 -2.2630 H 0 0 0 0 0 0 0.5422 -1.3137 0.7315 H 0 0 0 0 0 0 -0.2163 -2.6972 -0.0203 H 0 0 0 0 0 0 -2.0671 -1.2990 -0.8579 H 0 0 0 0 0 0 -1.9116 -1.1018 0.8712 H 0 0 0 0 0 0 -2.2229 1.1010 -0.2838 H 0 0 0 0 0 0 -0.7036 1.0342 0.5758 H 0 0 0 0 0 0 -0.3372 2.0002 -1.6698 H 0 0 0 0 0 0 -1.0928 0.6208 -2.4303 H 0 0 0 0 0 0 1.5163 0.5963 -0.8401 H 0 0 0 0 0 0 1.3556 0.4083 -2.5698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 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 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 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 23 24 1 0 0 0 23 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02417054 > -14.4306 > 0.000139255 > 1 > ZINC02417054-721 $$$$ ZINC02428456 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.5069 -3.7187 1.8584 C 0 0 0 0 0 0 -7.5990 -3.0717 1.0222 C 0 0 0 0 0 0 -8.8859 -3.6473 1.0098 C 0 0 0 0 0 0 -9.9157 -3.0657 0.2496 C 0 0 0 0 0 0 -9.6612 -1.9116 -0.5122 C 0 0 0 0 0 0 -8.3786 -1.3251 -0.5173 C 0 0 0 0 0 0 -7.3456 -1.8952 0.2738 C 0 0 0 0 0 0 -6.0312 -1.3670 0.2849 N 0 0 0 0 0 0 -5.6530 -0.1834 0.7947 C 0 0 0 0 0 0 -6.4359 0.6860 1.1697 O 0 0 0 0 0 0 -4.1520 0.0754 0.8706 C 0 0 0 0 0 0 -3.2092 -1.3708 1.4408 S 0 0 0 0 0 0 -1.5084 -0.7113 1.4203 C 0 0 0 0 0 0 -1.1766 0.4939 1.0630 N 0 0 0 0 0 0 0.1807 0.8481 1.0423 C 0 0 0 0 0 0 0.5407 2.1680 0.7017 C 0 0 0 0 0 0 1.8966 2.5478 0.6624 C 0 0 0 0 0 0 2.9031 1.6094 0.9614 C 0 0 0 0 0 0 2.5534 0.2884 1.3020 C 0 0 0 0 0 0 1.1947 -0.0922 1.3442 C 0 0 0 0 0 0 0.7835 -1.4891 1.7073 C 0 0 0 0 0 0 1.6265 -2.3698 1.8977 O 0 0 0 0 0 0 -0.5536 -1.6688 1.8347 N 0 0 0 0 0 0 -0.9794 -2.9899 2.1193 O 0 0 0 0 0 0 -1.2896 -3.1843 3.5012 C 0 0 0 0 0 0 -2.1913 -4.4209 3.5600 C 0 0 0 0 0 0 -0.0287 -3.3792 4.3557 C 0 0 0 0 0 0 -8.1458 -0.1027 -1.3897 C 0 0 0 0 0 0 -6.1072 -3.0046 2.5793 H 0 0 0 0 0 0 -6.8861 -4.5760 2.4150 H 0 0 0 0 0 0 -5.6918 -4.0651 1.2230 H 0 0 0 0 0 0 -9.0933 -4.5372 1.5861 H 0 0 0 0 0 0 -10.9013 -3.5081 0.2462 H 0 0 0 0 0 0 -10.4583 -1.4800 -1.0999 H 0 0 0 0 0 0 -5.2887 -2.0255 0.1108 H 0 0 0 0 0 0 -3.9697 0.9097 1.5493 H 0 0 0 0 0 0 -3.7971 0.3797 -0.1143 H 0 0 0 0 0 0 -0.2238 2.8951 0.4675 H 0 0 0 0 0 0 2.1644 3.5611 0.4003 H 0 0 0 0 0 0 3.9431 1.9016 0.9292 H 0 0 0 0 0 0 3.3258 -0.4329 1.5311 H 0 0 0 0 0 0 -1.8575 -2.3382 3.8928 H 0 0 0 0 0 0 -1.6770 -5.3004 3.1712 H 0 0 0 0 0 0 -2.5006 -4.6379 4.5826 H 0 0 0 0 0 0 -3.0929 -4.2745 2.9650 H 0 0 0 0 0 0 -0.2853 -3.6510 5.3797 H 0 0 0 0 0 0 0.6028 -4.1697 3.9485 H 0 0 0 0 0 0 0.5699 -2.4705 4.4081 H 0 0 0 0 0 0 -7.1648 -0.1353 -1.8627 H 0 0 0 0 0 0 -8.8907 -0.0378 -2.1827 H 0 0 0 0 0 0 -8.2131 0.8053 -0.7902 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 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 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 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 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 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02428456 > 2.40339 > 5.76514e-05 > 1 > ZINC02428456-722 $$$$ ZINC02433610 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.2731 -0.0014 -2.8509 C 0 0 0 0 0 0 0.4824 -0.3401 -1.5527 C 0 0 0 0 0 0 -0.2165 0.0322 -0.2139 C 0 0 1 0 0 0 -1.5463 -0.7616 -0.0524 C 0 0 0 0 0 0 -1.3845 -2.1990 0.3998 C 0 0 0 0 0 0 -2.3334 -3.1662 0.0075 C 0 0 0 0 0 0 -2.1958 -4.5020 0.4259 C 0 0 0 0 0 0 -1.1058 -4.8722 1.2337 C 0 0 0 0 0 0 -0.1596 -3.9061 1.6267 C 0 0 0 0 0 0 -0.2968 -2.5555 1.2235 C 0 0 0 0 0 0 0.6884 -1.5204 1.5919 C 0 0 0 0 0 0 0.7662 -0.3278 0.9345 C 0 0 0 0 0 0 1.8016 0.6201 1.4010 C 0 0 0 0 0 0 2.0782 1.6923 0.8636 O 0 0 0 0 0 0 2.5860 0.2454 2.5494 N 0 0 0 0 0 0 2.4315 -0.9269 3.1618 C 0 0 0 0 0 0 1.4929 -1.8251 2.6857 N 0 0 0 0 0 0 1.3745 -2.6908 3.1921 H 0 0 0 0 0 0 3.2451 -1.0890 4.2010 N 0 0 0 0 0 0 3.9878 0.0884 4.2512 N 0 0 0 0 0 0 3.5619 0.8680 3.2390 C 0 0 0 0 0 0 4.2141 2.4778 2.9116 S 0 0 0 0 0 0 5.4643 2.5537 4.2353 C 0 0 0 0 0 0 6.2442 3.8669 4.2478 C 0 0 0 0 0 0 6.0159 4.7900 3.4650 O 0 0 0 0 0 0 7.1850 3.8818 5.2029 O 0 0 0 0 0 0 8.0001 5.0317 5.3501 C 0 0 0 0 0 0 8.9883 4.8046 6.4972 C 0 0 0 0 0 0 -0.6230 1.5299 -0.2250 C 0 0 0 0 0 0 -1.2106 -0.5482 -2.9403 H 0 0 0 0 0 0 -0.4889 1.0637 -2.9320 H 0 0 0 0 0 0 0.3316 -0.2695 -3.7176 H 0 0 0 0 0 0 1.4507 0.1615 -1.5975 H 0 0 0 0 0 0 0.7089 -1.4078 -1.5553 H 0 0 0 0 0 0 -2.1522 -0.2871 0.7211 H 0 0 0 0 0 0 -2.1545 -0.7198 -0.9547 H 0 0 0 0 0 0 -3.1700 -2.8873 -0.6167 H 0 0 0 0 0 0 -2.9222 -5.2421 0.1225 H 0 0 0 0 0 0 -0.9916 -5.8999 1.5470 H 0 0 0 0 0 0 0.6771 -4.2270 2.2274 H 0 0 0 0 0 0 4.9750 2.4291 5.2011 H 0 0 0 0 0 0 6.1668 1.7292 4.1151 H 0 0 0 0 0 0 8.5390 5.2255 4.4213 H 0 0 0 0 0 0 7.3774 5.9037 5.5562 H 0 0 0 0 0 0 9.6298 5.6752 6.6335 H 0 0 0 0 0 0 8.4642 4.6247 7.4360 H 0 0 0 0 0 0 9.6286 3.9450 6.2983 H 0 0 0 0 0 0 0.1685 2.1767 -0.6039 H 0 0 0 0 0 0 -1.4859 1.7048 -0.8684 H 0 0 0 0 0 0 -0.8959 1.8813 0.7707 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 12 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 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 28 1 0 0 0 27 43 1 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02433610 > 3_S_12_4_2_29 > 4.42879 > 9.91024e-05 > 1 > 3_S_12_4_2_29 > 3_S_12_4_2_29 > ZINC02433610-723 $$$$ ZINC02434540 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.5866 -1.7742 3.1044 C 0 0 0 0 0 0 -5.2076 -1.5261 1.6389 C 0 0 0 0 0 0 -3.8764 -1.9582 1.3804 O 0 0 0 0 0 0 -3.6289 -3.2244 0.9910 C 0 0 0 0 0 0 -4.5153 -4.0761 0.9167 O 0 0 0 0 0 0 -2.2108 -3.4767 0.7345 C 0 0 0 0 0 0 -1.6273 -4.7154 0.9119 C 0 0 0 0 0 0 -0.2764 -4.6507 0.5789 N 0 0 0 0 0 0 0.0389 -3.3560 0.1978 C 0 0 0 0 0 0 -1.1638 -2.5906 0.2646 C 0 0 0 0 0 0 -1.0776 -1.2242 -0.1380 C 0 0 0 0 0 0 0.1521 -0.6393 -0.5339 C 0 0 0 0 0 0 1.3204 -1.4347 -0.5628 C 0 0 0 0 0 0 1.2609 -2.7891 -0.2047 C 0 0 0 0 0 0 0.1474 0.7010 -0.8672 O 0 0 0 0 0 0 1.3812 1.3309 -1.1809 C 0 0 0 0 0 0 -2.1751 -0.4500 -0.1533 N 0 0 0 0 0 0 -3.1846 -0.2033 -1.5131 S 0 0 0 0 0 0 -3.1915 -1.4835 -2.2344 O 0 0 0 0 0 0 -4.4226 0.3577 -0.9555 O 0 0 0 0 0 0 -2.3086 1.0677 -2.5027 C 0 0 0 0 0 0 -3.1700 1.5583 -3.6527 C 0 0 0 0 0 0 -3.3021 0.7759 -4.8197 C 0 0 0 0 0 0 -4.0932 1.2320 -5.8915 C 0 0 0 0 0 0 -4.7541 2.4721 -5.8024 C 0 0 0 0 0 0 -4.6256 3.2549 -4.6390 C 0 0 0 0 0 0 -3.8352 2.8002 -3.5659 C 0 0 0 0 0 0 0.6562 -5.7661 0.6254 C 0 0 0 0 0 0 -2.2525 -5.9985 1.3882 C 0 0 0 0 0 0 -6.5921 -1.4066 3.3090 H 0 0 0 0 0 0 -5.5680 -2.8381 3.3424 H 0 0 0 0 0 0 -4.8997 -1.2639 3.7797 H 0 0 0 0 0 0 -5.2644 -0.4581 1.4282 H 0 0 0 0 0 0 -5.9172 -2.0095 0.9651 H 0 0 0 0 0 0 2.2760 -1.0319 -0.8617 H 0 0 0 0 0 0 2.1563 -3.3897 -0.2390 H 0 0 0 0 0 0 1.8328 0.9001 -2.0755 H 0 0 0 0 0 0 1.2036 2.3877 -1.3799 H 0 0 0 0 0 0 2.0857 1.2668 -0.3505 H 0 0 0 0 0 0 -2.8000 -0.7226 0.5943 H 0 0 0 0 0 0 -2.0428 1.8793 -1.8294 H 0 0 0 0 0 0 -1.3892 0.6203 -2.8726 H 0 0 0 0 0 0 -2.8080 -0.1830 -4.8946 H 0 0 0 0 0 0 -4.1969 0.6267 -6.7802 H 0 0 0 0 0 0 -5.3640 2.8197 -6.6235 H 0 0 0 0 0 0 -5.1378 4.2033 -4.5674 H 0 0 0 0 0 0 -3.7527 3.4073 -2.6758 H 0 0 0 0 0 0 0.9062 -5.9932 1.6620 H 0 0 0 0 0 0 0.2091 -6.6453 0.1607 H 0 0 0 0 0 0 1.5723 -5.5333 0.0845 H 0 0 0 0 0 0 -2.7583 -6.5067 0.5668 H 0 0 0 0 0 0 -1.5226 -6.6862 1.8130 H 0 0 0 0 0 0 -2.9906 -5.8136 2.1688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 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 17 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 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 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02434540 > -33.5414 > 6.59199e-05 > 1 > ZINC02434540-724 $$$$ ZINC02435899 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.3942 9.2061 -5.1172 C 0 0 0 0 0 0 10.1707 7.9261 -4.3102 C 0 0 0 0 0 0 8.7762 7.6679 -4.2642 O 0 0 0 0 0 0 8.3299 6.5556 -3.5803 C 0 0 0 0 0 0 9.1882 5.6429 -2.9192 C 0 0 0 0 0 0 8.6618 4.5314 -2.2365 C 0 0 0 0 0 0 7.2733 4.3040 -2.2009 C 0 0 0 0 0 0 6.4194 5.2043 -2.8718 C 0 0 0 0 0 0 6.9338 6.3376 -3.5493 C 0 0 0 0 0 0 6.1378 7.2556 -4.2028 O 0 0 0 0 0 0 4.7413 7.2299 -3.9479 C 0 0 0 0 0 0 6.7706 3.1192 -1.4823 C 0 0 0 0 0 0 5.7177 2.9794 -0.6449 C 0 0 0 0 0 0 4.8271 4.0130 -0.1171 C 0 0 0 0 0 0 4.9187 5.2163 -0.3629 O 0 0 0 0 0 0 3.8869 3.5044 0.7274 N 0 0 0 0 0 0 3.9975 2.1336 1.0581 C 0 0 0 0 0 0 3.3403 1.3685 1.9777 C 0 0 0 0 0 0 3.5749 -0.0395 2.0420 C 0 0 0 0 0 0 3.8334 -1.1691 2.0607 N 0 0 0 0 0 0 2.3895 1.8229 2.9823 C 0 0 0 0 0 0 1.2779 1.3333 3.1614 O 0 0 0 0 0 0 2.8520 2.8265 3.7424 N 0 0 0 0 0 0 2.0616 3.4718 4.7818 C 0 0 0 0 0 0 5.2263 1.4441 0.0245 S 0 0 0 0 0 0 2.7414 4.2879 1.0760 C 0 0 0 0 0 0 1.4483 3.8591 0.6942 C 0 0 0 0 0 0 0.3151 4.6167 1.0466 C 0 0 0 0 0 0 0.4639 5.8146 1.7705 C 0 0 0 0 0 0 1.7477 6.2583 2.1399 C 0 0 0 0 0 0 2.8825 5.4999 1.7940 C 0 0 0 0 0 0 10.0103 9.0976 -6.1318 H 0 0 0 0 0 0 9.8826 10.0507 -4.6553 H 0 0 0 0 0 0 11.4547 9.4486 -5.1821 H 0 0 0 0 0 0 10.5682 8.0542 -3.3023 H 0 0 0 0 0 0 10.6965 7.0966 -4.7856 H 0 0 0 0 0 0 10.2585 5.7749 -2.9181 H 0 0 0 0 0 0 9.3354 3.8514 -1.7356 H 0 0 0 0 0 0 5.3596 5.0085 -2.8617 H 0 0 0 0 0 0 4.2763 6.3410 -4.3756 H 0 0 0 0 0 0 4.5268 7.2718 -2.8787 H 0 0 0 0 0 0 4.2759 8.0995 -4.4116 H 0 0 0 0 0 0 7.2992 2.2105 -1.7316 H 0 0 0 0 0 0 3.7736 3.1917 3.5624 H 0 0 0 0 0 0 1.1590 3.9142 4.3564 H 0 0 0 0 0 0 1.7623 2.7527 5.5460 H 0 0 0 0 0 0 2.6357 4.2648 5.2606 H 0 0 0 0 0 0 1.3157 2.9414 0.1387 H 0 0 0 0 0 0 -0.6705 4.2772 0.7614 H 0 0 0 0 0 0 -0.4072 6.3963 2.0366 H 0 0 0 0 0 0 1.8624 7.1843 2.6850 H 0 0 0 0 0 0 3.8627 5.8580 2.0761 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02435899 > 56.801 > 7.99753e-05 > 1 > ZINC02435899-725 $$$$ ZINC02441014 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -9.8213 -9.5659 -3.4716 C 0 0 0 0 0 0 -8.5535 -9.1905 -2.7327 C 0 0 0 0 0 0 -7.9176 -10.1286 -1.8960 C 0 0 0 0 0 0 -6.7378 -9.7835 -1.2089 C 0 0 0 0 0 0 -6.1812 -8.4889 -1.3482 C 0 0 0 0 0 0 -6.8185 -7.5589 -2.1974 C 0 0 0 0 0 0 -7.9982 -7.9049 -2.8839 C 0 0 0 0 0 0 -4.9869 -8.0637 -0.7042 N 0 0 0 0 0 0 -4.3133 -8.6206 0.3184 C 0 0 0 0 0 0 -4.6535 -9.6387 0.9160 O 0 0 0 0 0 0 -3.0513 -7.8846 0.7643 C 0 0 0 0 0 0 -1.8837 -7.5687 -0.5988 S 0 0 0 0 0 0 -0.6191 -6.5685 0.2496 C 0 0 1 0 0 0 -0.4443 -6.9778 1.2451 H 0 0 0 0 0 0 0.6994 -6.5103 -0.5270 C 0 0 0 0 0 0 0.9474 -5.0177 -0.6791 C 0 0 0 0 0 0 1.9600 -4.5860 -1.2288 O 0 0 0 0 0 0 -0.0547 -4.2941 -0.1529 N 0 0 0 0 0 0 -0.9905 -5.0947 0.3831 C 0 0 0 0 0 0 -2.0405 -4.7438 0.9227 O 0 0 0 0 0 0 -0.1202 -2.8630 -0.1679 C 0 0 0 0 0 0 0.9932 -2.0866 0.2344 C 0 0 0 0 0 0 0.9298 -0.6806 0.2135 C 0 0 0 0 0 0 -0.2415 -0.0272 -0.2100 C 0 0 0 0 0 0 -1.3716 -0.7932 -0.5950 C 0 0 0 0 0 0 -1.3001 -2.1990 -0.5835 C 0 0 0 0 0 0 -2.5433 -0.1899 -0.9924 O 0 0 0 0 0 0 -2.6448 1.1846 -0.6376 C 0 0 0 0 0 0 -1.3341 1.9036 -0.9930 C 0 0 0 0 0 0 -0.2663 1.3487 -0.2333 O 0 0 0 0 0 0 -10.4021 -10.2926 -2.9027 H 0 0 0 0 0 0 -10.4500 -8.6907 -3.6380 H 0 0 0 0 0 0 -9.5769 -10.0035 -4.4397 H 0 0 0 0 0 0 -8.3285 -11.1207 -1.7768 H 0 0 0 0 0 0 -6.2767 -10.5352 -0.5867 H 0 0 0 0 0 0 -6.4124 -6.5666 -2.3283 H 0 0 0 0 0 0 -8.4739 -7.1785 -3.5268 H 0 0 0 0 0 0 -4.5926 -7.2026 -1.0483 H 0 0 0 0 0 0 -2.5479 -8.4708 1.5339 H 0 0 0 0 0 0 -3.3535 -6.9465 1.2286 H 0 0 0 0 0 0 1.5195 -6.9746 0.0206 H 0 0 0 0 0 0 0.6322 -6.9714 -1.5126 H 0 0 0 0 0 0 1.9100 -2.5606 0.5556 H 0 0 0 0 0 0 1.7878 -0.0976 0.5135 H 0 0 0 0 0 0 -2.1705 -2.7607 -0.8898 H 0 0 0 0 0 0 -3.4808 1.6281 -1.1784 H 0 0 0 0 0 0 -2.8621 1.2776 0.4275 H 0 0 0 0 0 0 -1.4110 2.9676 -0.7689 H 0 0 0 0 0 0 -1.1177 1.8119 -2.0584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02441014 > 13_S_12_19_15_14 > 37.2717 > 8.20251e-05 > 1 > 13_S_12_19_15_14 > 13_S_12_19_15_14 > ZINC02441014-726 $$$$ ZINC02441295 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.2027 7.5084 -1.0844 C 0 0 0 0 0 0 -1.0051 6.5754 -0.8987 C 0 0 0 0 0 0 -1.4811 5.2381 -0.8772 O 0 0 0 0 0 0 -0.5595 4.2198 -0.7409 C 0 0 0 0 0 0 0.8358 4.4098 -0.5808 C 0 0 0 0 0 0 1.7013 3.3008 -0.4495 C 0 0 0 0 0 0 1.1676 1.9934 -0.4757 C 0 0 0 0 0 0 -0.2165 1.7978 -0.6329 C 0 0 0 0 0 0 -1.0688 2.9077 -0.7631 C 0 0 0 0 0 0 -2.4097 2.7344 -0.9129 O 0 0 0 0 0 0 3.1996 3.5153 -0.2712 C 0 0 1 0 0 0 3.3816 4.5889 -0.3445 H 0 0 0 0 0 0 3.6830 3.0708 1.1195 C 0 0 0 0 0 0 5.2092 3.1424 1.2555 C 0 0 0 0 0 0 5.6760 3.3904 2.3674 O 0 0 0 0 0 0 5.9718 2.8755 0.1578 N 0 0 0 0 0 0 7.4378 2.7956 0.3211 C 0 0 0 0 0 0 8.0967 3.3238 -0.8767 N 0 0 0 0 0 0 8.1303 2.3145 -1.9234 C 0 0 0 0 0 0 6.4185 1.9435 -2.3966 S 0 0 0 0 0 0 5.3741 2.6354 -1.1141 C 0 0 0 0 0 0 4.0717 2.9057 -1.3562 C 0 0 0 0 0 0 3.4837 2.6578 -2.6377 C 0 0 0 0 0 0 3.0230 2.4811 -3.6852 N 0 0 0 0 0 0 8.2568 4.6538 -1.1059 C 0 0 0 0 0 0 8.0445 5.2049 -2.3917 C 0 0 0 0 0 0 8.1921 6.5858 -2.6240 C 0 0 0 0 0 0 8.5597 7.4550 -1.5698 C 0 0 0 0 0 0 8.7729 6.9094 -0.2909 C 0 0 0 0 0 0 8.6238 5.5292 -0.0585 C 0 0 0 0 0 0 8.7255 8.8153 -1.7050 O 0 0 0 0 0 0 8.5315 9.3899 -2.9891 C 0 0 0 0 0 0 -2.7218 7.2958 -2.0193 H 0 0 0 0 0 0 -2.9178 7.3931 -0.2697 H 0 0 0 0 0 0 -1.8856 8.5511 -1.1070 H 0 0 0 0 0 0 -0.4961 6.8138 0.0366 H 0 0 0 0 0 0 -0.2997 6.7162 -1.7193 H 0 0 0 0 0 0 1.2573 5.4025 -0.5563 H 0 0 0 0 0 0 1.8122 1.1319 -0.3783 H 0 0 0 0 0 0 -0.6267 0.7988 -0.6558 H 0 0 0 0 0 0 -2.8077 3.5902 -1.0002 H 0 0 0 0 0 0 3.2181 3.6809 1.8947 H 0 0 0 0 0 0 3.3914 2.0391 1.3165 H 0 0 0 0 0 0 7.7959 3.3126 1.2107 H 0 0 0 0 0 0 7.7053 1.7504 0.4856 H 0 0 0 0 0 0 8.6089 1.4055 -1.5563 H 0 0 0 0 0 0 8.7068 2.6354 -2.7917 H 0 0 0 0 0 0 7.7422 4.5845 -3.2213 H 0 0 0 0 0 0 8.0119 6.9528 -3.6223 H 0 0 0 0 0 0 9.0581 7.5595 0.5230 H 0 0 0 0 0 0 8.8159 5.1627 0.9376 H 0 0 0 0 0 0 7.5104 9.2405 -3.3426 H 0 0 0 0 0 0 8.7063 10.4642 -2.9325 H 0 0 0 0 0 0 9.2312 8.9804 -3.7191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02441295 > 11_R_22_6_13_12 > 28.5558 > 5.51506e-05 > 1 > 11_R_22_6_13_12 > 11_R_22_6_13_12 > ZINC02441295-727 $$$$ ZINC02441621 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.4844 3.5861 -0.2507 C 0 0 0 0 0 0 2.3079 3.9632 -0.9503 O 0 0 0 0 0 0 1.1295 3.3241 -0.6336 C 0 0 0 0 0 0 -0.0194 3.7127 -1.3484 C 0 0 0 0 0 0 -1.2687 3.1156 -1.0939 C 0 0 0 0 0 0 -1.3881 2.1034 -0.1132 C 0 0 0 0 0 0 -0.2416 1.7193 0.6125 C 0 0 0 0 0 0 1.0069 2.3182 0.3555 C 0 0 0 0 0 0 -2.6124 1.4630 0.2193 N 0 0 0 0 0 0 -3.7707 1.4087 -0.4634 C 0 0 0 0 0 0 -3.9475 1.9133 -1.5697 O 0 0 0 0 0 0 -4.9250 0.6373 0.2074 C 0 0 2 0 0 0 -5.3409 0.0491 -0.6132 H 0 0 0 0 0 0 -6.0480 1.6268 0.6582 C 0 0 2 0 0 0 -5.9050 2.5906 0.1680 H 0 0 0 0 0 0 -5.9376 1.9010 2.0806 N 0 0 0 0 0 0 -5.3314 1.1659 3.0055 C 0 0 0 0 0 0 -5.4469 1.6372 4.2333 N 0 0 0 0 0 0 -6.1935 2.7563 3.9719 C 0 0 0 0 0 0 -6.5169 2.9589 2.6936 N 0 0 0 0 0 0 -4.6676 0.0123 2.6203 N 0 0 0 0 0 0 -4.5023 -0.3783 1.2945 C 0 0 0 0 0 0 -4.0204 -1.5941 0.9859 C 0 0 0 0 0 0 -7.4457 1.1096 0.2931 C 0 0 0 0 0 0 -8.0158 0.0466 1.0291 C 0 0 0 0 0 0 -9.2907 -0.4516 0.7087 C 0 0 0 0 0 0 -10.0216 0.1049 -0.3660 C 0 0 0 0 0 0 -9.4466 1.1558 -1.1058 C 0 0 0 0 0 0 -8.1609 1.6669 -0.7949 C 0 0 0 0 0 0 -7.5616 2.6853 -1.5065 O 0 0 0 0 0 0 -8.2157 3.1869 -2.6622 C 0 0 0 0 0 0 -11.2758 -0.3167 -0.7518 O 0 0 0 0 0 0 -11.8887 -1.3623 -0.0121 C 0 0 0 0 0 0 4.3250 4.1749 -0.6177 H 0 0 0 0 0 0 3.3905 3.7772 0.8191 H 0 0 0 0 0 0 3.7239 2.5341 -0.4115 H 0 0 0 0 0 0 0.0579 4.4825 -2.1021 H 0 0 0 0 0 0 -2.1206 3.4588 -1.6611 H 0 0 0 0 0 0 -0.3063 0.9550 1.3728 H 0 0 0 0 0 0 1.8565 1.9882 0.9326 H 0 0 0 0 0 0 -2.6148 0.9313 1.0763 H 0 0 0 0 0 0 -6.5097 3.4392 4.7473 H 0 0 0 0 0 0 -4.3477 -0.5745 3.3774 H 0 0 0 0 0 0 -3.9041 -1.9018 -0.0449 H 0 0 0 0 0 0 -3.7384 -2.3096 1.7454 H 0 0 0 0 0 0 -7.4744 -0.3980 1.8505 H 0 0 0 0 0 0 -9.6844 -1.2615 1.3031 H 0 0 0 0 0 0 -10.0266 1.5571 -1.9217 H 0 0 0 0 0 0 -7.5868 3.9454 -3.1281 H 0 0 0 0 0 0 -8.3835 2.4005 -3.3994 H 0 0 0 0 0 0 -9.1665 3.6574 -2.4090 H 0 0 0 0 0 0 -12.8728 -1.5704 -0.4316 H 0 0 0 0 0 0 -11.3061 -2.2829 -0.0660 H 0 0 0 0 0 0 -12.0285 -1.0824 1.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 24 1 0 0 0 16 20 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 2 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02441621 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 27.1301 > 9.71329e-05 > 1 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > 12_R_10_22_14_13 > 14_S_16_24_12_15 > ZINC02441621-728 $$$$ ZINC02457909 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.1883 -1.4291 -7.5936 C 0 0 0 0 0 0 0.1778 -1.5811 -6.1936 C 0 0 0 0 0 0 1.1714 -0.9729 -5.3929 C 0 0 0 0 0 0 2.1737 -0.2058 -6.0278 C 0 0 0 0 0 0 2.1842 -0.0509 -7.4272 C 0 0 0 0 0 0 1.1916 -0.6627 -8.2212 C 0 0 0 0 0 0 1.1963 -0.5020 -9.7359 C 0 0 0 0 0 0 2.4649 -1.1014 -10.3753 C 0 0 0 0 0 0 2.4450 -0.9555 -11.9063 C 0 0 0 0 0 0 2.2592 0.5123 -12.3239 C 0 0 0 0 0 0 0.9939 1.1139 -11.6913 C 0 0 0 0 0 0 1.0130 0.9691 -10.1602 C 0 0 0 0 0 0 1.1705 -1.1186 -4.0463 N 0 0 0 0 0 0 2.3845 -1.3571 -3.2651 C 0 0 0 0 0 0 2.4036 -2.7935 -2.7014 C 0 0 0 0 0 0 1.1684 -3.0951 -1.9505 N 0 0 0 0 0 0 -0.0699 -2.7803 -2.6894 C 0 0 0 0 0 0 -0.0316 -1.3425 -3.2439 C 0 0 0 0 0 0 1.1779 -3.0059 -0.2223 S 0 0 0 0 0 0 2.4520 -3.5800 0.2345 O 0 0 0 0 0 0 -0.1027 -3.5548 0.2475 O 0 0 0 0 0 0 1.1976 -1.2469 0.1238 C 0 0 0 0 0 0 -0.0172 -0.5520 0.2806 C 0 0 0 0 0 0 -0.0006 0.8312 0.5486 C 0 0 0 0 0 0 1.2295 1.5100 0.6688 C 0 0 0 0 0 0 2.4438 0.8075 0.5258 C 0 0 0 0 0 0 2.4285 -0.5756 0.2574 C 0 0 0 0 0 0 1.2447 2.8234 0.9214 N 0 0 0 0 0 0 -0.5794 -1.9099 -8.1817 H 0 0 0 0 0 0 -0.5948 -2.1891 -5.7492 H 0 0 0 0 0 0 2.9358 0.2906 -5.4468 H 0 0 0 0 0 0 2.9585 0.5448 -7.8872 H 0 0 0 0 0 0 0.3431 -1.0599 -10.1253 H 0 0 0 0 0 0 3.3545 -0.6105 -9.9795 H 0 0 0 0 0 0 2.5513 -2.1554 -10.1080 H 0 0 0 0 0 0 1.6368 -1.5595 -12.3210 H 0 0 0 0 0 0 3.3703 -1.3487 -12.3290 H 0 0 0 0 0 0 2.2034 0.5860 -13.4108 H 0 0 0 0 0 0 3.1320 1.0928 -12.0211 H 0 0 0 0 0 0 0.1107 0.6168 -12.0949 H 0 0 0 0 0 0 0.9056 2.1663 -11.9638 H 0 0 0 0 0 0 0.0850 1.3618 -9.7426 H 0 0 0 0 0 0 1.8170 1.5822 -9.7517 H 0 0 0 0 0 0 2.4380 -0.6234 -2.4616 H 0 0 0 0 0 0 3.2803 -1.2104 -3.8684 H 0 0 0 0 0 0 3.2789 -2.9480 -2.0696 H 0 0 0 0 0 0 2.4911 -3.5061 -3.5223 H 0 0 0 0 0 0 -0.1739 -3.4905 -3.5102 H 0 0 0 0 0 0 -0.9407 -2.9233 -2.0487 H 0 0 0 0 0 0 -0.0397 -0.6208 -2.4280 H 0 0 0 0 0 0 -0.9339 -1.1347 -3.8198 H 0 0 0 0 0 0 -0.9524 -1.0849 0.1917 H 0 0 0 0 0 0 -0.9362 1.3595 0.6618 H 0 0 0 0 0 0 3.3914 1.3175 0.6216 H 0 0 0 0 0 0 3.3512 -1.1268 0.1512 H 0 0 0 0 0 0 0.3954 3.3255 1.1385 H 0 0 0 0 0 0 2.1069 3.3087 1.1250 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 13 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 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 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC02457909 > 11.195 > 8.75332e-05 > 1 > ZINC02457909-729 $$$$ ZINC02458019 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 5.0062 4.7309 -6.8521 C 0 0 0 0 0 0 4.9369 3.7710 -5.8084 O 0 0 0 0 0 0 4.2507 4.1061 -4.6618 C 0 0 0 0 0 0 3.5508 5.3243 -4.4781 C 0 0 0 0 0 0 2.8716 5.5794 -3.2713 C 0 0 0 0 0 0 2.8824 4.6256 -2.2375 C 0 0 0 0 0 0 3.5782 3.4092 -2.4050 C 0 0 0 0 0 0 4.2543 3.1596 -3.6180 C 0 0 0 0 0 0 3.5854 2.3601 -1.2962 C 0 0 1 0 0 0 4.3807 1.6560 -1.5451 H 0 0 0 0 0 0 3.9622 2.9431 0.0643 C 0 0 0 0 0 0 5.3588 3.3218 0.3287 C 0 0 0 0 0 0 6.2891 3.1988 -0.4652 O 0 0 0 0 0 0 5.5874 3.8323 1.5531 N 0 0 0 0 0 0 6.5347 4.1039 1.7593 H 0 0 0 0 0 0 4.6058 3.9886 2.5270 C 0 0 0 0 0 0 3.3833 3.6331 2.2947 N 0 0 0 0 0 0 3.0391 3.0906 1.0548 C 0 0 0 0 0 0 1.7052 2.6995 0.9052 N 0 0 0 0 0 0 1.3206 2.0199 -0.1009 C 0 0 0 0 0 0 2.2167 1.6148 -1.2719 C 0 0 2 0 0 0 1.6864 1.8576 -2.1928 H 0 0 0 0 0 0 2.2908 0.0774 -1.2572 C 0 0 0 0 0 0 3.3481 -0.5506 -1.2521 O 0 0 0 0 0 0 0.9424 -0.6510 -1.2907 C 0 0 0 0 0 0 -0.0300 -0.0878 -0.2280 C 0 0 0 0 0 0 -0.0845 1.4555 -0.2006 C 0 0 0 0 0 0 5.3130 4.7117 4.0296 S 0 0 0 0 0 0 3.8396 4.7840 5.0854 C 0 0 0 0 0 0 4.2084 5.3747 6.4326 C 0 0 0 0 0 0 4.6365 4.5341 7.4819 C 0 0 0 0 0 0 4.9843 5.0837 8.7313 C 0 0 0 0 0 0 4.9076 6.4751 8.9353 C 0 0 0 0 0 0 4.4846 7.3174 7.8888 C 0 0 0 0 0 0 4.1366 6.7687 6.6391 C 0 0 0 0 0 0 5.6046 4.3299 -7.6700 H 0 0 0 0 0 0 4.0164 4.9595 -7.2492 H 0 0 0 0 0 0 5.4835 5.6522 -6.5155 H 0 0 0 0 0 0 3.5195 6.0796 -5.2478 H 0 0 0 0 0 0 2.3410 6.5108 -3.1387 H 0 0 0 0 0 0 2.3552 4.8331 -1.3166 H 0 0 0 0 0 0 4.7922 2.2326 -3.7569 H 0 0 0 0 0 0 1.1025 -1.7185 -1.1369 H 0 0 0 0 0 0 0.5202 -0.5324 -2.2886 H 0 0 0 0 0 0 0.2778 -0.4489 0.7553 H 0 0 0 0 0 0 -1.0299 -0.4887 -0.3946 H 0 0 0 0 0 0 -0.5590 1.8407 -1.1039 H 0 0 0 0 0 0 -0.6846 1.8008 0.6429 H 0 0 0 0 0 0 3.0711 5.3898 4.6036 H 0 0 0 0 0 0 3.4277 3.7818 5.2111 H 0 0 0 0 0 0 4.7021 3.4661 7.3314 H 0 0 0 0 0 0 5.3118 4.4378 9.5332 H 0 0 0 0 0 0 5.1753 6.8964 9.8935 H 0 0 0 0 0 0 4.4288 8.3851 8.0444 H 0 0 0 0 0 0 3.8173 7.4216 5.8395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 18 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 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 27 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 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC02458019 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 6.36632 > 7.25558e-05 > 1 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > ZINC02458019-730 $$$$ ZINC02458019 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.8039 4.1381 -7.1000 C 0 0 0 0 0 0 4.6728 3.2973 -5.9637 O 0 0 0 0 0 0 4.1926 3.8513 -4.7974 C 0 0 0 0 0 0 3.7496 5.1916 -4.6741 C 0 0 0 0 0 0 3.2661 5.6705 -3.4414 C 0 0 0 0 0 0 3.2204 4.8219 -2.3205 C 0 0 0 0 0 0 3.6675 3.4874 -2.4264 C 0 0 0 0 0 0 4.1430 3.0122 -3.6667 C 0 0 0 0 0 0 3.6117 2.5455 -1.2255 C 0 0 1 0 0 0 4.3530 1.7654 -1.4031 H 0 0 0 0 0 0 4.0849 3.1816 0.0834 C 0 0 0 0 0 0 5.4347 3.7732 0.1990 C 0 0 0 0 0 0 6.2282 3.7669 -0.7406 O 0 0 0 0 0 0 5.7914 4.3425 1.4327 N 0 0 0 0 0 0 3.0738 3.6428 3.1468 H 0 0 0 0 0 0 4.9760 4.3027 2.4438 C 0 0 0 0 0 0 3.7214 3.7102 2.3814 N 0 0 0 0 0 0 3.3122 3.1637 1.1898 C 0 0 0 0 0 0 2.0422 2.5992 1.2678 N 0 0 0 0 0 0 1.5184 2.0286 0.2558 C 0 0 0 0 0 0 2.1818 1.9186 -1.1274 C 0 0 2 0 0 0 1.5383 2.4941 -1.7927 H 0 0 0 0 0 0 2.0821 0.4691 -1.6475 C 0 0 0 0 0 0 3.0289 -0.1316 -2.1522 O 0 0 0 0 0 0 0.7094 -0.1976 -1.5562 C 0 0 0 0 0 0 0.1209 -0.0451 -0.1424 C 0 0 0 0 0 0 0.1288 1.4150 0.3457 C 0 0 0 0 0 0 5.3651 5.0165 4.0816 S 0 0 0 0 0 0 3.8976 4.6864 5.0997 C 0 0 0 0 0 0 4.1079 5.2449 6.4933 C 0 0 0 0 0 0 4.6977 4.4460 7.4958 C 0 0 0 0 0 0 4.8943 4.9659 8.7900 C 0 0 0 0 0 0 4.5050 6.2865 9.0858 C 0 0 0 0 0 0 3.9217 7.0888 8.0861 C 0 0 0 0 0 0 3.7246 6.5698 6.7915 C 0 0 0 0 0 0 5.2260 3.5642 -7.9248 H 0 0 0 0 0 0 3.8359 4.5207 -7.4260 H 0 0 0 0 0 0 5.4763 4.9740 -6.9020 H 0 0 0 0 0 0 3.7699 5.8726 -5.5106 H 0 0 0 0 0 0 2.9320 6.6941 -3.3557 H 0 0 0 0 0 0 2.8481 5.2029 -1.3802 H 0 0 0 0 0 0 4.4786 1.9887 -3.7593 H 0 0 0 0 0 0 0.8018 -1.2514 -1.8213 H 0 0 0 0 0 0 0.0538 0.2624 -2.2956 H 0 0 0 0 0 0 0.6911 -0.6639 0.5531 H 0 0 0 0 0 0 -0.8978 -0.4331 -0.1259 H 0 0 0 0 0 0 -0.5572 2.0171 -0.2513 H 0 0 0 0 0 0 -0.2307 1.4647 1.3749 H 0 0 0 0 0 0 3.0200 5.1499 4.6477 H 0 0 0 0 0 0 3.7205 3.6119 5.1586 H 0 0 0 0 0 0 5.0075 3.4345 7.2751 H 0 0 0 0 0 0 5.3485 4.3529 9.5552 H 0 0 0 0 0 0 4.6591 6.6860 10.0778 H 0 0 0 0 0 0 3.6297 8.1044 8.3114 H 0 0 0 0 0 0 3.2845 7.1953 6.0281 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 2 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 27 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 23 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 35 2 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 32 52 1 0 0 0 33 34 2 0 0 0 33 53 1 0 0 0 34 35 1 0 0 0 34 54 1 0 0 0 35 55 1 0 0 0 M END > ZINC02458019 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 28.2591 > 8.58007e-05 > 1 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > 9_S_11_7_21_10 > 21_R_23_20_9_22 > ZINC02458019-731 $$$$ ZINC02459716 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.1199 6.5201 -0.1249 C 0 0 0 0 0 0 -0.0811 5.4375 -0.0818 C 0 0 0 0 0 0 -0.3065 4.0266 -0.2068 C 0 0 0 0 0 0 -1.4187 3.1766 -0.3922 C 0 0 0 0 0 0 -1.2466 1.7775 -0.4665 C 0 0 0 0 0 0 0.0353 1.1936 -0.3678 C 0 0 0 0 0 0 1.1624 2.0219 -0.1828 C 0 0 0 0 0 0 0.9659 3.4113 -0.1064 C 0 0 0 0 0 0 1.9265 4.3793 0.0699 O 0 0 0 0 0 0 1.2824 5.5991 0.0839 C 0 0 0 0 0 0 2.1188 6.8092 0.2642 C 0 0 0 0 0 0 1.6300 7.9361 0.3129 O 0 0 0 0 0 0 3.4296 6.5840 0.3676 N 0 0 0 0 0 0 4.4372 7.6136 0.5476 C 0 0 0 0 0 0 5.8063 7.0720 0.3040 C 0 0 0 0 0 0 6.3228 6.1842 -0.6001 C 0 0 0 0 0 0 7.7100 6.0721 -0.3052 C 0 0 0 0 0 0 7.9364 6.8980 0.7588 C 0 0 0 0 0 0 6.7846 7.5130 1.1426 O 0 0 0 0 0 0 -2.6871 0.7356 -0.6891 S 0 0 0 0 0 0 -3.7315 1.5310 -1.3509 O 0 0 0 0 0 0 -2.2500 -0.5575 -1.2349 O 0 0 0 0 0 0 -3.1880 0.4780 0.9455 N 0 0 0 0 0 0 -2.4702 -0.5069 1.7724 C 0 0 0 0 0 0 -3.4038 -1.6551 2.1873 C 0 0 0 0 0 0 -4.2817 -1.3342 3.4052 C 0 0 0 0 0 0 -5.2136 -0.1299 3.2080 C 0 0 0 0 0 0 -4.4545 1.1965 3.0406 C 0 0 0 0 0 0 -4.0342 1.5023 1.5895 C 0 0 0 0 0 0 -1.1372 7.0872 0.8064 H 0 0 0 0 0 0 -0.9203 7.2256 -0.9323 H 0 0 0 0 0 0 -2.1199 6.1159 -0.2829 H 0 0 0 0 0 0 -2.4120 3.5883 -0.4875 H 0 0 0 0 0 0 0.1371 0.1191 -0.4402 H 0 0 0 0 0 0 2.1556 1.6066 -0.1059 H 0 0 0 0 0 0 3.7255 5.6207 0.3253 H 0 0 0 0 0 0 4.2481 8.4444 -0.1346 H 0 0 0 0 0 0 4.3620 8.0135 1.5600 H 0 0 0 0 0 0 5.7703 5.6818 -1.3810 H 0 0 0 0 0 0 8.4498 5.4658 -0.8080 H 0 0 0 0 0 0 8.8121 7.1549 1.3381 H 0 0 0 0 0 0 -1.6513 -0.9266 1.1873 H 0 0 0 0 0 0 -1.9971 -0.0253 2.6281 H 0 0 0 0 0 0 -2.7945 -2.5262 2.4309 H 0 0 0 0 0 0 -4.0228 -1.9567 1.3406 H 0 0 0 0 0 0 -3.6494 -1.1690 4.2785 H 0 0 0 0 0 0 -4.8863 -2.2117 3.6381 H 0 0 0 0 0 0 -5.8552 -0.0536 4.0867 H 0 0 0 0 0 0 -5.8822 -0.2961 2.3619 H 0 0 0 0 0 0 -3.6009 1.2432 3.7173 H 0 0 0 0 0 0 -5.1127 2.0052 3.3613 H 0 0 0 0 0 0 -3.5035 2.4544 1.5645 H 0 0 0 0 0 0 -4.9263 1.6404 0.9763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 37 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 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02459716 > -17.6685 > 9.3104e-05 > 1 > ZINC02459716-732 $$$$ ZINC02459741 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.3673 2.9664 -3.2685 C 0 0 0 0 0 0 5.2317 2.7601 -4.2280 C 0 0 0 0 0 0 3.9070 3.2981 -4.1174 C 0 0 0 0 0 0 3.2047 4.1185 -3.2082 C 0 0 0 0 0 0 1.8474 4.4353 -3.4304 C 0 0 0 0 0 0 1.1665 3.9662 -4.5750 C 0 0 0 0 0 0 1.8477 3.1481 -5.5007 C 0 0 0 0 0 0 3.1940 2.8331 -5.2501 C 0 0 0 0 0 0 4.0240 2.0540 -6.0213 O 0 0 0 0 0 0 5.2518 2.0161 -5.3937 C 0 0 0 0 0 0 6.3247 1.2259 -6.0424 C 0 0 0 0 0 0 7.4410 1.1108 -5.5409 O 0 0 0 0 0 0 5.9895 0.6557 -7.2009 N 0 0 0 0 0 0 6.8753 -0.1608 -8.0111 C 0 0 0 0 0 0 6.3064 -0.3785 -9.3733 C 0 0 0 0 0 0 5.6192 0.4189 -10.2474 C 0 0 0 0 0 0 5.3391 -0.3837 -11.3881 C 0 0 0 0 0 0 5.8741 -1.6125 -11.1241 C 0 0 0 0 0 0 6.4654 -1.6251 -9.8984 O 0 0 0 0 0 0 0.9874 5.4589 -2.2373 S 0 0 0 0 0 0 -0.1752 6.0658 -2.9012 O 0 0 0 0 0 0 1.9830 6.2895 -1.5445 O 0 0 0 0 0 0 0.3912 4.2979 -1.0952 N 0 0 0 0 0 0 1.3068 3.7093 -0.0980 C 0 0 0 0 0 0 1.7181 2.2744 -0.4778 C 0 0 0 0 0 0 0.4951 1.3837 -0.7461 C 0 0 0 0 0 0 -0.3719 2.0411 -1.8311 C 0 0 0 0 0 0 -0.7823 3.4721 -1.4385 C 0 0 0 0 0 0 0.9080 -0.0431 -1.1367 C 0 0 0 0 0 0 6.7063 2.0186 -2.8491 H 0 0 0 0 0 0 7.2224 3.4281 -3.7636 H 0 0 0 0 0 0 6.0828 3.6113 -2.4369 H 0 0 0 0 0 0 3.6965 4.5103 -2.3307 H 0 0 0 0 0 0 0.1305 4.2392 -4.7253 H 0 0 0 0 0 0 1.3547 2.7723 -6.3841 H 0 0 0 0 0 0 5.0441 0.8045 -7.5192 H 0 0 0 0 0 0 7.8514 0.3201 -8.0971 H 0 0 0 0 0 0 7.0377 -1.1165 -7.5103 H 0 0 0 0 0 0 5.3556 1.4544 -10.0870 H 0 0 0 0 0 0 4.8144 -0.0991 -12.2889 H 0 0 0 0 0 0 5.9229 -2.5441 -11.6700 H 0 0 0 0 0 0 0.8037 3.7047 0.8694 H 0 0 0 0 0 0 2.1889 4.3390 0.0230 H 0 0 0 0 0 0 2.3206 1.8484 0.3254 H 0 0 0 0 0 0 2.3605 2.2920 -1.3576 H 0 0 0 0 0 0 -0.0923 1.3242 0.1716 H 0 0 0 0 0 0 0.1690 2.0569 -2.7773 H 0 0 0 0 0 0 -1.2681 1.4441 -2.0050 H 0 0 0 0 0 0 -1.4476 3.4428 -0.5751 H 0 0 0 0 0 0 -1.3504 3.9400 -2.2432 H 0 0 0 0 0 0 1.5038 -0.5095 -0.3514 H 0 0 0 0 0 0 0.0346 -0.6745 -1.3032 H 0 0 0 0 0 0 1.5019 -0.0498 -2.0516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 37 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 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02459741 > -19.2399 > 9.91584e-05 > 1 > ZINC02459741-733 $$$$ ZINC02459751 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.3812 -4.2391 2.6178 C 0 0 0 0 0 0 -4.3935 -3.4555 3.4323 C 0 0 0 0 0 0 -4.3748 -3.3192 4.8598 C 0 0 0 0 0 0 -5.1463 -3.7864 5.9463 C 0 0 0 0 0 0 -4.8068 -3.4332 7.2701 C 0 0 0 0 0 0 -3.6994 -2.6005 7.5424 C 0 0 0 0 0 0 -2.9131 -2.1209 6.4737 C 0 0 0 0 0 0 -3.2671 -2.4899 5.1647 C 0 0 0 0 0 0 -2.6333 -2.1309 3.9985 O 0 0 0 0 0 0 -3.3229 -2.7191 2.9585 C 0 0 0 0 0 0 -2.8234 -2.4748 1.5846 C 0 0 0 0 0 0 -3.3495 -2.9916 0.6010 O 0 0 0 0 0 0 -1.7712 -1.6578 1.4989 N 0 0 0 0 0 0 -1.1210 -1.2666 0.2604 C 0 0 0 0 0 0 0.1939 -0.6068 0.5210 C 0 0 0 0 0 0 1.1933 -1.0224 1.3653 C 0 0 0 0 0 0 2.3187 -0.1471 1.3766 C 0 0 0 0 0 0 2.1625 0.9261 0.5397 C 0 0 0 0 0 0 0.6275 0.8808 -0.2823 S 0 0 0 0 0 0 -5.8047 -4.0615 8.6197 S 0 0 0 0 0 0 -5.5881 -3.2077 9.7964 O 0 0 0 0 0 0 -7.1570 -4.3258 8.1076 O 0 0 0 0 0 0 -5.0564 -5.5896 8.9335 N 0 0 0 0 0 0 -5.2798 -6.6803 7.9646 C 0 0 0 0 0 0 -4.9342 -8.0530 8.5656 C 0 0 0 0 0 0 -3.5115 -8.0772 9.1416 C 0 0 0 0 0 0 -3.3983 -6.9632 10.1917 C 0 0 0 0 0 0 -3.7388 -5.5859 9.5978 C 0 0 0 0 0 0 -3.1565 -9.4519 9.7275 C 0 0 0 0 0 0 -4.8864 -5.0275 2.0497 H 0 0 0 0 0 0 -6.1393 -4.7101 3.2436 H 0 0 0 0 0 0 -5.8985 -3.5981 1.9029 H 0 0 0 0 0 0 -6.0095 -4.4119 5.7759 H 0 0 0 0 0 0 -3.4711 -2.3377 8.5668 H 0 0 0 0 0 0 -2.0623 -1.4800 6.6480 H 0 0 0 0 0 0 -1.4293 -1.2754 2.3673 H 0 0 0 0 0 0 -1.7824 -0.5953 -0.2898 H 0 0 0 0 0 0 -0.9693 -2.1434 -0.3721 H 0 0 0 0 0 0 1.1570 -1.9194 1.9669 H 0 0 0 0 0 0 3.1901 -0.3346 1.9880 H 0 0 0 0 0 0 2.8509 1.7381 0.3514 H 0 0 0 0 0 0 -6.3230 -6.6776 7.6455 H 0 0 0 0 0 0 -4.6784 -6.4930 7.0743 H 0 0 0 0 0 0 -5.0435 -8.8221 7.7999 H 0 0 0 0 0 0 -5.6559 -8.2953 9.3475 H 0 0 0 0 0 0 -2.8085 -7.8641 8.3346 H 0 0 0 0 0 0 -2.3906 -6.9395 10.6084 H 0 0 0 0 0 0 -4.0696 -7.1704 11.0267 H 0 0 0 0 0 0 -2.9791 -5.2831 8.8762 H 0 0 0 0 0 0 -3.7327 -4.8382 10.3922 H 0 0 0 0 0 0 -3.8279 -9.7229 10.5432 H 0 0 0 0 0 0 -3.2240 -10.2326 8.9692 H 0 0 0 0 0 0 -2.1385 -9.4625 10.1184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 37 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 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02459751 > -13.1344 > 6.20402e-05 > 1 > ZINC02459751-734 $$$$ ZINC02459864 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.0472 3.0125 -2.9854 C 0 0 0 0 0 0 -0.7839 3.1273 -1.7023 C 0 0 0 0 0 0 -1.0712 1.7912 -1.1579 N 0 0 0 0 0 0 -2.3526 1.1668 -1.5288 C 0 0 0 0 0 0 -3.5484 1.8128 -0.8104 C 0 0 0 0 0 0 -0.0939 1.1357 0.1166 S 0 0 0 0 0 0 -0.2636 -0.3244 0.1055 O 0 0 0 0 0 0 1.2377 1.7489 0.0065 O 0 0 0 0 0 0 -0.8846 1.7897 1.5862 C 0 0 0 0 0 0 -1.7452 0.9688 2.3481 C 0 0 0 0 0 0 -2.3699 1.4963 3.4978 C 0 0 0 0 0 0 -2.1046 2.8305 3.8501 C 0 0 0 0 0 0 -1.2397 3.6756 3.1118 C 0 0 0 0 0 0 -0.6269 3.1247 1.9653 C 0 0 0 0 0 0 -1.2354 4.9384 3.7920 C 0 0 0 0 0 0 -2.0781 4.7958 4.8792 C 0 0 0 0 0 0 -2.6107 3.5242 4.9240 O 0 0 0 0 0 0 -2.4811 5.7409 5.9472 C 0 0 0 0 0 0 -2.0874 6.9054 5.9680 O 0 0 0 0 0 0 -3.2952 5.2360 6.8763 N 0 0 0 0 0 0 -3.8146 5.9748 8.0136 C 0 0 0 0 0 0 -4.9237 5.2147 8.7180 C 0 0 0 0 0 0 -5.9935 4.6543 7.9688 C 0 0 0 0 0 0 -7.0322 3.9426 8.6117 C 0 0 0 0 0 0 -6.9696 3.8131 10.0076 C 0 0 0 0 0 0 -5.9359 4.3591 10.7395 C 0 0 0 0 0 0 -4.8925 5.0706 10.1263 C 0 0 0 0 0 0 -6.1198 4.0905 12.0566 O 0 0 0 0 0 0 -7.3129 3.3530 12.1349 C 0 0 0 0 0 0 -7.8355 3.1845 10.8419 O 0 0 0 0 0 0 -0.4669 6.1668 3.4003 C 0 0 0 0 0 0 -0.4837 2.4520 -3.7550 H 0 0 0 0 0 0 0.2772 3.9983 -3.3899 H 0 0 0 0 0 0 0.9936 2.5046 -2.7946 H 0 0 0 0 0 0 -1.7077 3.6687 -1.9021 H 0 0 0 0 0 0 -0.2368 3.7128 -0.9633 H 0 0 0 0 0 0 -2.4834 1.2369 -2.6091 H 0 0 0 0 0 0 -2.3156 0.1009 -1.2999 H 0 0 0 0 0 0 -3.4553 1.7405 0.2721 H 0 0 0 0 0 0 -3.6623 2.8657 -1.0653 H 0 0 0 0 0 0 -4.4753 1.3112 -1.0892 H 0 0 0 0 0 0 -1.9158 -0.0542 2.0399 H 0 0 0 0 0 0 -3.0326 0.8943 4.1005 H 0 0 0 0 0 0 0.0554 3.7150 1.3739 H 0 0 0 0 0 0 -3.5464 4.2643 6.7724 H 0 0 0 0 0 0 -2.9965 6.1859 8.7045 H 0 0 0 0 0 0 -4.2073 6.9388 7.6840 H 0 0 0 0 0 0 -6.0243 4.7751 6.8953 H 0 0 0 0 0 0 -7.8506 3.5139 8.0525 H 0 0 0 0 0 0 -4.0944 5.4888 10.7219 H 0 0 0 0 0 0 -8.0339 3.8885 12.7538 H 0 0 0 0 0 0 -7.1115 2.3772 12.5785 H 0 0 0 0 0 0 -1.1371 7.0015 3.1921 H 0 0 0 0 0 0 0.2066 6.4811 4.1985 H 0 0 0 0 0 0 0.1375 5.9994 2.5088 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02459864 > -5.55998 > 6.76851e-05 > 1 > ZINC02459864-735 $$$$ ZINC02459869 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3131 2.8968 -2.8951 C 0 0 0 0 0 0 -0.5901 3.0462 -1.6655 C 0 0 0 0 0 0 -0.9170 1.7247 -1.1076 N 0 0 0 0 0 0 -2.1782 1.0977 -1.5385 C 0 0 0 0 0 0 -3.4101 1.7657 -0.9064 C 0 0 0 0 0 0 -0.0204 1.0954 0.2375 S 0 0 0 0 0 0 -0.1974 -0.3639 0.2502 O 0 0 0 0 0 0 1.3187 1.7002 0.1921 O 0 0 0 0 0 0 -0.8931 1.7871 1.6421 C 0 0 0 0 0 0 -1.7995 0.9870 2.3723 C 0 0 0 0 0 0 -2.4885 1.5442 3.4702 C 0 0 0 0 0 0 -2.2398 2.8862 3.8043 C 0 0 0 0 0 0 -1.3303 3.7110 3.0973 C 0 0 0 0 0 0 -0.6534 3.1305 2.0026 C 0 0 0 0 0 0 -1.3614 4.9903 3.7451 C 0 0 0 0 0 0 -2.2668 4.8766 4.7844 C 0 0 0 0 0 0 -2.8057 3.6074 4.8291 O 0 0 0 0 0 0 -2.7272 5.8483 5.8039 C 0 0 0 0 0 0 -2.3221 7.0093 5.8230 O 0 0 0 0 0 0 -3.6042 5.3661 6.6893 N 0 0 0 0 0 0 -4.1631 6.0867 7.8234 C 0 0 1 0 0 0 -3.3805 6.7268 8.2373 H 0 0 0 0 0 0 -5.3330 6.9795 7.3801 C 0 0 0 0 0 0 -4.6026 5.1162 8.9099 C 0 0 0 0 0 0 -5.4014 3.9939 8.5935 C 0 0 0 0 0 0 -5.8039 3.1005 9.6053 C 0 0 0 0 0 0 -5.4128 3.3242 10.9392 C 0 0 0 0 0 0 -4.6218 4.4435 11.2613 C 0 0 0 0 0 0 -4.2196 5.3377 10.2501 C 0 0 0 0 0 0 -0.5669 6.2069 3.3691 C 0 0 0 0 0 0 0.5725 3.8715 -3.3085 H 0 0 0 0 0 0 1.2436 2.3888 -2.6379 H 0 0 0 0 0 0 -0.1759 2.3209 -3.6810 H 0 0 0 0 0 0 -1.4974 3.5873 -1.9311 H 0 0 0 0 0 0 -0.0831 3.6463 -0.9099 H 0 0 0 0 0 0 -2.2452 1.1431 -2.6259 H 0 0 0 0 0 0 -2.1609 0.0373 -1.2832 H 0 0 0 0 0 0 -3.5024 2.8130 -1.1914 H 0 0 0 0 0 0 -4.3221 1.2623 -1.2276 H 0 0 0 0 0 0 -3.3809 1.7180 0.1811 H 0 0 0 0 0 0 -1.9552 -0.0430 2.0801 H 0 0 0 0 0 0 -3.1870 0.9585 4.0479 H 0 0 0 0 0 0 0.0644 3.7047 1.4380 H 0 0 0 0 0 0 -3.8251 4.3870 6.5907 H 0 0 0 0 0 0 -6.1461 6.3942 6.9504 H 0 0 0 0 0 0 -5.7370 7.5359 8.2263 H 0 0 0 0 0 0 -5.0143 7.7083 6.6339 H 0 0 0 0 0 0 -5.7178 3.8183 7.5757 H 0 0 0 0 0 0 -6.4159 2.2447 9.3593 H 0 0 0 0 0 0 -5.7217 2.6392 11.7157 H 0 0 0 0 0 0 -4.3234 4.6167 12.2853 H 0 0 0 0 0 0 -3.6128 6.1935 10.5092 H 0 0 0 0 0 0 -1.2208 7.0388 3.1054 H 0 0 0 0 0 0 0.0626 6.5370 4.1963 H 0 0 0 0 0 0 0.0852 6.0173 2.5165 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02459869 > 21_S_20_24_23_22 > -16.4627 > 7.95322e-05 > 1 > 21_S_20_24_23_22 > 21_S_20_24_23_22 > ZINC02459869-736 $$$$ ZINC02459877 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4686 2.8618 -2.8410 C 0 0 0 0 0 0 -0.4823 3.0255 -1.6498 C 0 0 0 0 0 0 -0.8560 1.7093 -1.1092 N 0 0 0 0 0 0 -2.1101 1.1066 -1.5926 C 0 0 0 0 0 0 -3.3541 1.7969 -1.0101 C 0 0 0 0 0 0 -0.0259 1.0602 0.2686 S 0 0 0 0 0 0 -0.2316 -0.3953 0.2711 O 0 0 0 0 0 0 1.3255 1.6388 0.2780 O 0 0 0 0 0 0 -0.9396 1.7665 1.6393 C 0 0 0 0 0 0 -1.8936 0.9849 2.3278 C 0 0 0 0 0 0 -2.6136 1.5533 3.3997 C 0 0 0 0 0 0 -2.3471 2.8875 3.7510 C 0 0 0 0 0 0 -1.3905 3.6938 3.0859 C 0 0 0 0 0 0 -0.6835 3.1024 2.0163 C 0 0 0 0 0 0 -1.4178 4.9705 3.7391 C 0 0 0 0 0 0 -2.3671 4.8734 4.7400 C 0 0 0 0 0 0 -2.9361 3.6170 4.7569 O 0 0 0 0 0 0 -2.8456 5.8510 5.7457 C 0 0 0 0 0 0 -2.4122 7.0004 5.7940 O 0 0 0 0 0 0 -3.7740 5.3928 6.5879 N 0 0 0 0 0 0 -4.3822 6.1717 7.6522 C 0 0 0 0 0 0 -5.2201 5.3056 8.5768 C 0 0 0 0 0 0 -6.5251 5.7077 8.9338 C 0 0 0 0 0 0 -7.3043 4.9052 9.7909 C 0 0 0 0 0 0 -6.7828 3.7003 10.2976 C 0 0 0 0 0 0 -5.4801 3.2975 9.9493 C 0 0 0 0 0 0 -4.6990 4.0977 9.0921 C 0 0 0 0 0 0 -7.5326 2.9305 11.1200 F 0 0 0 0 0 0 -0.5804 6.1697 3.4021 C 0 0 0 0 0 0 0.7625 3.8324 -3.2409 H 0 0 0 0 0 0 1.3783 2.3367 -2.5465 H 0 0 0 0 0 0 0.0025 2.2962 -3.6480 H 0 0 0 0 0 0 -1.3677 3.5834 -1.9518 H 0 0 0 0 0 0 0.0034 3.6149 -0.8721 H 0 0 0 0 0 0 -2.1317 1.1547 -2.6818 H 0 0 0 0 0 0 -2.1232 0.0458 -1.3391 H 0 0 0 0 0 0 -3.4155 2.8459 -1.2972 H 0 0 0 0 0 0 -4.2615 1.3107 -1.3690 H 0 0 0 0 0 0 -3.3702 1.7478 0.0775 H 0 0 0 0 0 0 -2.0615 -0.0397 2.0237 H 0 0 0 0 0 0 -3.3492 0.9818 3.9446 H 0 0 0 0 0 0 0.0698 3.6618 1.4841 H 0 0 0 0 0 0 -4.0695 4.4377 6.4524 H 0 0 0 0 0 0 -3.6059 6.6632 8.2421 H 0 0 0 0 0 0 -4.9921 6.9619 7.2111 H 0 0 0 0 0 0 -6.9369 6.6310 8.5522 H 0 0 0 0 0 0 -8.3038 5.2102 10.0637 H 0 0 0 0 0 0 -5.0833 2.3744 10.3454 H 0 0 0 0 0 0 -3.6965 3.7831 8.8393 H 0 0 0 0 0 0 -1.2033 7.0181 3.1166 H 0 0 0 0 0 0 0.0230 6.4811 4.2555 H 0 0 0 0 0 0 0.1009 5.9685 2.5753 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02459877 > -16.5777 > 9.04471e-05 > 1 > ZINC02459877-737 $$$$ ZINC02459878 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.6953 13.4416 -7.0312 C 0 0 0 0 0 0 1.4980 12.3153 -6.0100 C 0 0 0 0 0 0 0.7162 12.7979 -4.8612 N 0 0 0 0 0 0 1.4589 13.2519 -3.6723 C 0 0 0 0 0 0 2.1019 12.0890 -2.8987 C 0 0 0 0 0 0 -0.9956 12.5257 -4.7981 S 0 0 0 0 0 0 -1.4815 12.4539 -6.1835 O 0 0 0 0 0 0 -1.5655 13.4845 -3.8403 O 0 0 0 0 0 0 -1.1002 10.8858 -4.0827 C 0 0 0 0 0 0 -0.9708 9.7498 -4.9112 C 0 0 0 0 0 0 -1.0483 8.4618 -4.3405 C 0 0 0 0 0 0 -1.2586 8.3561 -2.9552 C 0 0 0 0 0 0 -1.4003 9.4762 -2.0992 C 0 0 0 0 0 0 -1.3211 10.7541 -2.6944 C 0 0 0 0 0 0 -1.5956 8.9505 -0.7792 C 0 0 0 0 0 0 -1.5644 7.5733 -0.9018 C 0 0 0 0 0 0 -1.3607 7.2022 -2.2147 O 0 0 0 0 0 0 -1.7048 6.4892 0.0983 C 0 0 0 0 0 0 -1.8449 6.7266 1.2966 O 0 0 0 0 0 0 -1.6683 5.2507 -0.4009 N 0 0 0 0 0 0 -1.7440 4.0154 0.3649 C 0 0 1 0 0 0 -1.2611 4.1696 1.3327 H 0 0 0 0 0 0 -3.2183 3.6467 0.6209 C 0 0 0 0 0 0 -3.3684 2.2088 1.1227 C 0 0 0 0 0 0 -2.8259 1.2100 0.0955 C 0 0 0 0 0 0 -1.4489 1.5831 -0.4308 C 0 0 0 0 0 0 -0.9424 2.9041 -0.3164 C 0 0 0 0 0 0 0.3469 3.1924 -0.8205 C 0 0 0 0 0 0 1.1157 2.1917 -1.4436 C 0 0 0 0 0 0 0.6041 0.8877 -1.5651 C 0 0 0 0 0 0 -0.6734 0.5857 -1.0589 C 0 0 0 0 0 0 -1.7955 9.7406 0.4813 C 0 0 0 0 0 0 2.2631 13.0908 -7.8931 H 0 0 0 0 0 0 0.7365 13.8126 -7.3960 H 0 0 0 0 0 0 2.2353 14.2827 -6.5962 H 0 0 0 0 0 0 2.4649 11.9326 -5.6862 H 0 0 0 0 0 0 0.9765 11.4803 -6.4787 H 0 0 0 0 0 0 2.2254 13.9627 -3.9824 H 0 0 0 0 0 0 0.7868 13.8048 -3.0147 H 0 0 0 0 0 0 1.3603 11.3629 -2.5701 H 0 0 0 0 0 0 2.8460 11.5594 -3.4922 H 0 0 0 0 0 0 2.6072 12.4601 -2.0068 H 0 0 0 0 0 0 -0.8219 9.8823 -5.9741 H 0 0 0 0 0 0 -0.9556 7.5738 -4.9468 H 0 0 0 0 0 0 -1.4280 11.6444 -2.0932 H 0 0 0 0 0 0 -1.5419 5.1803 -1.3994 H 0 0 0 0 0 0 -3.7880 3.7453 -0.3043 H 0 0 0 0 0 0 -3.6609 4.3472 1.3307 H 0 0 0 0 0 0 -4.4121 1.9868 1.3468 H 0 0 0 0 0 0 -2.8196 2.1008 2.0593 H 0 0 0 0 0 0 -3.5046 1.1532 -0.7565 H 0 0 0 0 0 0 -2.7927 0.2120 0.5347 H 0 0 0 0 0 0 0.7591 4.1864 -0.7228 H 0 0 0 0 0 0 2.0999 2.4238 -1.8243 H 0 0 0 0 0 0 1.1926 0.1176 -2.0424 H 0 0 0 0 0 0 -1.0573 -0.4198 -1.1547 H 0 0 0 0 0 0 -1.0073 9.5331 1.2058 H 0 0 0 0 0 0 -1.7937 10.8139 0.2910 H 0 0 0 0 0 0 -2.7464 9.4932 0.9546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02459878 > 21_S_20_27_23_22 > -13.3363 > 7.57377e-05 > 1 > 21_S_20_27_23_22 > 21_S_20_27_23_22 > ZINC02459878-738 $$$$ ZINC02459910 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.1467 5.4485 -0.0872 C 0 0 0 0 0 0 5.1492 4.3173 0.0525 C 0 0 0 0 0 0 5.2644 3.3993 1.1161 C 0 0 0 0 0 0 4.3400 2.3445 1.2438 C 0 0 0 0 0 0 3.2927 2.2007 0.3102 C 0 0 0 0 0 0 3.1830 3.1173 -0.7580 C 0 0 0 0 0 0 4.1076 4.1717 -0.8861 C 0 0 0 0 0 0 2.2956 1.0649 0.4514 C 0 0 0 0 0 0 0.9267 1.5405 0.3602 N 0 0 0 0 0 0 -0.1490 0.7552 0.2774 C 0 0 0 0 0 0 -0.0792 -0.4722 0.2722 O 0 0 0 0 0 0 -1.4463 1.4665 0.1914 C 0 0 0 0 0 0 -2.7453 1.0043 0.0812 C 0 0 0 0 0 0 -3.5834 2.1670 0.0412 C 0 0 0 0 0 0 -4.9666 2.4325 -0.0583 C 0 0 0 0 0 0 -5.4432 3.7613 -0.0531 C 0 0 0 0 0 0 -4.5532 4.8552 0.0217 C 0 0 0 0 0 0 -3.1666 4.6156 0.1210 C 0 0 0 0 0 0 -2.7168 3.2843 0.1307 C 0 0 0 0 0 0 -1.4172 2.8453 0.2212 O 0 0 0 0 0 0 -7.2074 4.0526 -0.1697 S 0 0 0 0 0 0 -7.4176 5.4114 -0.6885 O 0 0 0 0 0 0 -7.8197 2.8883 -0.8253 O 0 0 0 0 0 0 -7.7243 4.0437 1.4781 N 0 0 0 0 0 0 -7.8047 2.7625 2.2019 C 0 0 0 0 0 0 -6.5993 2.5772 3.1429 C 0 0 0 0 0 0 -6.4640 3.7069 3.9955 O 0 0 0 0 0 0 -6.2216 4.9003 3.2620 C 0 0 0 0 0 0 -7.4133 5.2012 2.3346 C 0 0 0 0 0 0 -3.1913 -0.4275 0.0157 C 0 0 0 0 0 0 6.9953 5.1285 -0.6923 H 0 0 0 0 0 0 5.6897 6.3146 -0.5666 H 0 0 0 0 0 0 6.5189 5.7624 0.8884 H 0 0 0 0 0 0 6.0629 3.4990 1.8375 H 0 0 0 0 0 0 4.4400 1.6481 2.0640 H 0 0 0 0 0 0 2.3938 3.0108 -1.4885 H 0 0 0 0 0 0 4.0157 4.8650 -1.7099 H 0 0 0 0 0 0 2.4329 0.5513 1.4045 H 0 0 0 0 0 0 2.4870 0.3316 -0.3345 H 0 0 0 0 0 0 0.7602 2.5356 0.3685 H 0 0 0 0 0 0 -5.6728 1.6205 -0.1437 H 0 0 0 0 0 0 -4.9451 5.8634 0.0004 H 0 0 0 0 0 0 -2.4596 5.4290 0.1818 H 0 0 0 0 0 0 -8.7245 2.7560 2.7872 H 0 0 0 0 0 0 -7.8799 1.9297 1.5021 H 0 0 0 0 0 0 -5.6763 2.4213 2.5853 H 0 0 0 0 0 0 -6.7428 1.6888 3.7584 H 0 0 0 0 0 0 -5.2916 4.8102 2.7009 H 0 0 0 0 0 0 -6.0821 5.7217 3.9651 H 0 0 0 0 0 0 -7.2171 6.0861 1.7284 H 0 0 0 0 0 0 -8.2927 5.4298 2.9372 H 0 0 0 0 0 0 -2.9033 -0.9716 0.9159 H 0 0 0 0 0 0 -4.2732 -0.5108 -0.0877 H 0 0 0 0 0 0 -2.7404 -0.9419 -0.8337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02459910 > -21.0498 > 6.93534e-05 > 1 > ZINC02459910-739 $$$$ ZINC02459974 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.7920 5.8198 -0.0527 C 0 0 0 0 0 0 8.3724 6.3285 0.0890 C 0 0 0 0 0 0 7.3941 5.9712 -0.8610 C 0 0 0 0 0 0 6.0754 6.4479 -0.7311 C 0 0 0 0 0 0 5.7247 7.2850 0.3503 C 0 0 0 0 0 0 6.7072 7.6468 1.2954 C 0 0 0 0 0 0 8.0260 7.1697 1.1659 C 0 0 0 0 0 0 4.3033 7.7982 0.4936 C 0 0 0 0 0 0 3.3320 6.7256 0.3717 N 0 0 0 0 0 0 2.0115 6.8990 0.2904 C 0 0 0 0 0 0 1.4824 8.0086 0.3145 O 0 0 0 0 0 0 1.2167 5.6542 0.1671 C 0 0 0 0 0 0 -0.1429 5.4379 0.0350 C 0 0 0 0 0 0 -0.3185 4.0164 -0.0394 C 0 0 0 0 0 0 -1.4019 3.1209 -0.1739 C 0 0 0 0 0 0 -1.1805 1.7269 -0.2039 C 0 0 0 0 0 0 0.1244 1.1942 -0.1169 C 0 0 0 0 0 0 1.2236 2.0684 0.0178 C 0 0 0 0 0 0 0.9774 3.4514 0.0543 C 0 0 0 0 0 0 1.9048 4.4587 0.1795 O 0 0 0 0 0 0 -2.5864 0.6252 -0.3651 S 0 0 0 0 0 0 -3.6821 1.3645 -1.0080 O 0 0 0 0 0 0 -2.1134 -0.6621 -0.8934 O 0 0 0 0 0 0 -3.0431 0.3674 1.2782 N 0 0 0 0 0 0 -2.2310 -0.4768 2.1579 C 0 0 0 0 0 0 -2.2541 0.2281 3.5166 C 0 0 0 0 0 0 -3.5704 1.0009 3.5012 C 0 0 0 0 0 0 -3.7204 1.4196 2.0379 C 0 0 0 0 0 0 -1.2215 6.4802 -0.0218 C 0 0 0 0 0 0 10.3841 6.5185 -0.6443 H 0 0 0 0 0 0 10.2652 5.7084 0.9233 H 0 0 0 0 0 0 9.8106 4.8484 -0.5475 H 0 0 0 0 0 0 7.6515 5.3340 -1.6949 H 0 0 0 0 0 0 5.3363 6.1742 -1.4704 H 0 0 0 0 0 0 6.4554 8.2909 2.1257 H 0 0 0 0 0 0 8.7701 7.4541 1.8960 H 0 0 0 0 0 0 4.1236 8.5506 -0.2768 H 0 0 0 0 0 0 4.1704 8.2930 1.4571 H 0 0 0 0 0 0 3.6643 5.7731 0.3543 H 0 0 0 0 0 0 -2.4111 3.4935 -0.2640 H 0 0 0 0 0 0 0.2651 0.1225 -0.1605 H 0 0 0 0 0 0 2.2332 1.6927 0.0850 H 0 0 0 0 0 0 -2.6862 -1.4666 2.2106 H 0 0 0 0 0 0 -1.2172 -0.5936 1.7735 H 0 0 0 0 0 0 -1.4176 0.9254 3.5838 H 0 0 0 0 0 0 -2.1796 -0.4668 4.3537 H 0 0 0 0 0 0 -3.5742 1.8492 4.1864 H 0 0 0 0 0 0 -4.3916 0.3392 3.7809 H 0 0 0 0 0 0 -3.2241 2.3738 1.8601 H 0 0 0 0 0 0 -4.7610 1.5138 1.7240 H 0 0 0 0 0 0 -1.2418 7.0768 0.8908 H 0 0 0 0 0 0 -1.0635 7.1654 -0.8554 H 0 0 0 0 0 0 -2.2088 6.0351 -0.1464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 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 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02459974 > -7.57781 > 5.80253e-05 > 1 > ZINC02459974-740 $$$$ ZINC02459979 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.2562 6.5004 0.0363 C 0 0 0 0 0 0 -0.1877 5.4463 0.0273 C 0 0 0 0 0 0 -0.3823 4.0279 -0.0576 C 0 0 0 0 0 0 -1.4809 3.1458 -0.1517 C 0 0 0 0 0 0 -1.2768 1.7502 -0.2111 C 0 0 0 0 0 0 0.0248 1.2027 -0.1945 C 0 0 0 0 0 0 1.1389 2.0633 -0.1013 C 0 0 0 0 0 0 0.9103 3.4482 -0.0342 C 0 0 0 0 0 0 1.8537 4.4439 0.0606 O 0 0 0 0 0 0 1.1790 5.6467 0.0959 C 0 0 0 0 0 0 1.9923 6.8813 0.1963 C 0 0 0 0 0 0 1.4752 7.9948 0.2653 O 0 0 0 0 0 0 3.3146 6.6883 0.2033 N 0 0 0 0 0 0 4.3332 7.7274 0.2297 C 0 0 1 0 0 0 3.9829 8.5612 -0.3831 H 0 0 0 0 0 0 4.5535 8.2398 1.6619 C 0 0 0 0 0 0 5.6349 7.2156 -0.3696 C 0 0 0 0 0 0 6.1800 5.9781 0.0416 C 0 0 0 0 0 0 7.3854 5.5116 -0.5182 C 0 0 0 0 0 0 8.0542 6.2795 -1.4904 C 0 0 0 0 0 0 7.5191 7.5157 -1.9000 C 0 0 0 0 0 0 6.3141 7.9831 -1.3399 C 0 0 0 0 0 0 -2.7010 0.6657 -0.3195 S 0 0 0 0 0 0 -3.8173 1.4247 -0.9010 O 0 0 0 0 0 0 -2.2678 -0.6198 -0.8852 O 0 0 0 0 0 0 -3.0829 0.3918 1.3401 N 0 0 0 0 0 0 -2.2403 -0.4724 2.1702 C 0 0 0 0 0 0 -2.1936 0.2141 3.5378 C 0 0 0 0 0 0 -3.5006 1.0006 3.5930 C 0 0 0 0 0 0 -3.7130 1.4407 2.1437 C 0 0 0 0 0 0 -1.2255 7.0853 0.9561 H 0 0 0 0 0 0 -1.1313 7.1947 -0.7955 H 0 0 0 0 0 0 -2.2532 6.0674 -0.0456 H 0 0 0 0 0 0 -2.4891 3.5302 -0.1882 H 0 0 0 0 0 0 0.1512 0.1303 -0.2599 H 0 0 0 0 0 0 2.1461 1.6758 -0.0892 H 0 0 0 0 0 0 3.6132 5.7307 0.0997 H 0 0 0 0 0 0 3.6342 8.6502 2.0814 H 0 0 0 0 0 0 4.8991 7.4465 2.3250 H 0 0 0 0 0 0 5.3009 9.0335 1.6779 H 0 0 0 0 0 0 5.6823 5.3857 0.7954 H 0 0 0 0 0 0 7.7995 4.5658 -0.1998 H 0 0 0 0 0 0 8.9792 5.9222 -1.9198 H 0 0 0 0 0 0 8.0334 8.1064 -2.6443 H 0 0 0 0 0 0 5.9130 8.9335 -1.6618 H 0 0 0 0 0 0 -2.7031 -1.4583 2.2307 H 0 0 0 0 0 0 -1.2466 -0.5940 1.7380 H 0 0 0 0 0 0 -1.3473 0.9016 3.5757 H 0 0 0 0 0 0 -2.0886 -0.4930 4.3613 H 0 0 0 0 0 0 -3.4638 1.8396 4.2887 H 0 0 0 0 0 0 -4.3154 0.3438 3.9014 H 0 0 0 0 0 0 -3.2147 2.3919 1.9557 H 0 0 0 0 0 0 -4.7658 1.5501 1.8793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02459979 > 14_S_13_17_16_15 > -6.84827 > 6.43854e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC02459979-741 $$$$ ZINC02459991 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.6113 9.8669 0.2965 C 0 0 0 0 0 0 -1.4824 9.0500 -0.9562 C 0 0 0 0 0 0 -1.3515 9.5470 -2.2951 C 0 0 0 0 0 0 -1.2939 10.8119 -2.9201 C 0 0 0 0 0 0 -1.1481 10.9137 -4.3206 C 0 0 0 0 0 0 -1.0731 9.7598 -5.1312 C 0 0 0 0 0 0 -1.1286 8.4844 -4.5305 C 0 0 0 0 0 0 -1.2647 8.4085 -3.1340 C 0 0 0 0 0 0 -1.3362 7.2709 -2.3654 O 0 0 0 0 0 0 -1.4680 7.6703 -1.0517 C 0 0 0 0 0 0 -1.5643 6.6081 -0.0233 C 0 0 0 0 0 0 -1.6358 6.8712 1.1757 O 0 0 0 0 0 0 -1.5682 5.3594 -0.4980 N 0 0 0 0 0 0 -1.6149 4.1408 0.2962 C 0 0 1 0 0 0 -1.0787 4.3088 1.2331 H 0 0 0 0 0 0 -3.0770 3.7942 0.6392 C 0 0 0 0 0 0 -3.2145 2.3684 1.1778 C 0 0 0 0 0 0 -2.7389 1.3432 0.1435 C 0 0 0 0 0 0 -1.3887 1.6898 -0.4640 C 0 0 0 0 0 0 -0.8631 3.0070 -0.4043 C 0 0 0 0 0 0 0.3999 3.2702 -0.9832 C 0 0 0 0 0 0 1.1234 2.2486 -1.6261 C 0 0 0 0 0 0 0.5924 0.9483 -1.6929 C 0 0 0 0 0 0 -0.6588 0.6713 -1.1124 C 0 0 0 0 0 0 -1.0671 12.5397 -5.0732 S 0 0 0 0 0 0 -1.4309 12.4167 -6.4918 O 0 0 0 0 0 0 -1.7454 13.4948 -4.1854 O 0 0 0 0 0 0 0.6201 12.8929 -5.0072 N 0 0 0 0 0 0 1.2659 13.2425 -3.7393 C 0 0 0 0 0 0 2.6245 12.5386 -3.7787 C 0 0 0 0 0 0 2.9314 12.4299 -5.2699 C 0 0 0 0 0 0 1.5560 12.2100 -5.9021 C 0 0 0 0 0 0 -0.7859 9.6708 0.9817 H 0 0 0 0 0 0 -1.6162 10.9360 0.0842 H 0 0 0 0 0 0 -2.5360 9.6335 0.8254 H 0 0 0 0 0 0 -1.3716 11.7146 -2.3334 H 0 0 0 0 0 0 -0.9783 9.8689 -6.2034 H 0 0 0 0 0 0 -1.0755 7.5836 -5.1226 H 0 0 0 0 0 0 -1.4978 5.2673 -1.5002 H 0 0 0 0 0 0 -3.6950 3.8808 -0.2557 H 0 0 0 0 0 0 -3.4730 4.5138 1.3573 H 0 0 0 0 0 0 -4.2467 2.1630 1.4626 H 0 0 0 0 0 0 -2.6168 2.2729 2.0854 H 0 0 0 0 0 0 -3.4634 1.2772 -0.6692 H 0 0 0 0 0 0 -2.6923 0.3538 0.6007 H 0 0 0 0 0 0 0.8272 4.2612 -0.9284 H 0 0 0 0 0 0 2.0878 2.4616 -2.0641 H 0 0 0 0 0 0 1.1461 0.1621 -2.1854 H 0 0 0 0 0 0 -1.0577 -0.3315 -1.1666 H 0 0 0 0 0 0 1.3768 14.3265 -3.6910 H 0 0 0 0 0 0 0.6660 12.9293 -2.8846 H 0 0 0 0 0 0 2.5347 11.5410 -3.3461 H 0 0 0 0 0 0 3.3944 13.0765 -3.2246 H 0 0 0 0 0 0 3.6365 11.6313 -5.5024 H 0 0 0 0 0 0 3.3560 13.3683 -5.6297 H 0 0 0 0 0 0 1.3151 11.1471 -5.9364 H 0 0 0 0 0 0 1.4819 12.6082 -6.9150 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02459991 > 14_S_13_20_16_15 > -3.80077 > 0.000140097 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC02459991-742 $$$$ ZINC02465339 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0793 9.4942 8.1597 C 0 0 0 0 0 0 -1.3163 9.7917 6.7913 O 0 0 0 0 0 0 -1.2098 8.7680 5.8754 C 0 0 0 0 0 0 -0.8790 7.4334 6.2077 C 0 0 0 0 0 0 -0.7923 6.4507 5.2050 C 0 0 0 0 0 0 -1.0355 6.7860 3.8524 C 0 0 0 0 0 0 -1.3660 8.1143 3.5063 C 0 0 0 0 0 0 -1.4498 9.0939 4.5266 C 0 0 0 0 0 0 -1.5900 8.3744 2.1672 O 0 0 0 0 0 0 -1.9231 9.7029 1.7895 C 0 0 0 0 0 0 -0.9720 5.8677 2.7711 N 0 0 0 0 0 0 -0.7008 4.5530 2.7531 C 0 0 0 0 0 0 -0.4462 3.8755 3.7462 O 0 0 0 0 0 0 -0.7236 3.8828 1.3745 C 0 0 0 0 0 0 0.6621 3.3177 1.0191 C 0 0 0 0 0 0 0.6491 2.6109 -0.3481 C 0 0 0 0 0 0 -0.4068 1.5824 -0.4164 N 0 0 0 0 0 0 -1.7575 2.0324 -0.0279 C 0 0 0 0 0 0 -1.7477 2.7351 1.3404 C 0 0 0 0 0 0 0.0253 -0.0882 -0.2273 S 0 0 0 0 0 0 -1.1651 -0.8953 -0.5340 O 0 0 0 0 0 0 1.2962 -0.3071 -0.9329 O 0 0 0 0 0 0 0.3422 -0.2811 1.5147 C 0 0 0 0 0 0 -0.5775 -0.5962 2.4798 C 0 0 0 0 0 0 -0.0071 -0.6700 3.7863 C 0 0 0 0 0 0 1.3430 -0.4266 3.7913 C 0 0 0 0 0 0 1.9437 -0.1077 2.1831 S 0 0 0 0 0 0 -1.7899 8.7573 8.5366 H 0 0 0 0 0 0 -0.0629 9.1315 8.3188 H 0 0 0 0 0 0 -1.2013 10.4014 8.7515 H 0 0 0 0 0 0 -0.6856 7.1331 7.2259 H 0 0 0 0 0 0 -0.5363 5.4470 5.5055 H 0 0 0 0 0 0 -1.6996 10.1190 4.3031 H 0 0 0 0 0 0 -2.0671 9.7453 0.7100 H 0 0 0 0 0 0 -2.8524 10.0299 2.2582 H 0 0 0 0 0 0 -1.1246 10.4019 2.0424 H 0 0 0 0 0 0 -1.1682 6.2983 1.8799 H 0 0 0 0 0 0 -1.0031 4.6206 0.6212 H 0 0 0 0 0 0 0.9877 2.6214 1.7924 H 0 0 0 0 0 0 1.4025 4.1187 1.0079 H 0 0 0 0 0 0 1.6229 2.1635 -0.5526 H 0 0 0 0 0 0 0.4761 3.3375 -1.1424 H 0 0 0 0 0 0 -2.1271 2.7146 -0.7939 H 0 0 0 0 0 0 -2.4479 1.1881 -0.0168 H 0 0 0 0 0 0 -1.5236 2.0115 2.1250 H 0 0 0 0 0 0 -2.7454 3.1168 1.5616 H 0 0 0 0 0 0 -1.6261 -0.7643 2.2828 H 0 0 0 0 0 0 -0.5990 -0.8962 4.6619 H 0 0 0 0 0 0 2.0211 -0.4162 4.6330 H 0 0 0 0 0 0 1 2 1 0 0 0 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 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 19 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 M END > ZINC02465339 > -9.10037 > 5.8902e-05 > 1 > ZINC02465339-743 $$$$ ZINC02467806 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.7669 3.9000 6.1728 C 0 0 0 0 0 0 -7.0545 3.8241 4.5062 S 0 0 0 0 0 0 -5.3493 3.3729 4.6444 C 0 0 0 0 0 0 -4.7386 3.1653 5.8981 C 0 0 0 0 0 0 -3.3773 2.8130 5.9629 C 0 0 0 0 0 0 -2.6246 2.6626 4.7824 C 0 0 0 0 0 0 -3.2319 2.8572 3.5180 C 0 0 0 0 0 0 -4.5946 3.2225 3.4646 C 0 0 0 0 0 0 -2.5390 2.7413 2.2802 N 0 0 0 0 0 0 -1.3769 2.1232 2.0078 C 0 0 0 0 0 0 -0.6975 1.5211 2.8374 O 0 0 0 0 0 0 -0.9252 2.1881 0.5427 C 0 0 0 0 0 0 0.3323 1.4453 0.2960 N 0 0 0 0 0 0 0.2993 0.0172 0.1701 C 0 0 0 0 0 0 -0.8913 -0.7441 0.3026 C 0 0 0 0 0 0 -0.8666 -2.1447 0.1618 C 0 0 0 0 0 0 0.3435 -2.8057 -0.1117 C 0 0 0 0 0 0 1.5300 -2.0610 -0.2376 C 0 0 0 0 0 0 1.5076 -0.6552 -0.0944 C 0 0 0 0 0 0 2.7660 0.1479 -0.2128 C 0 0 0 0 0 0 3.8354 -0.4411 -0.4081 O 0 0 0 0 0 0 2.6546 1.4969 -0.0910 N 0 0 0 0 0 0 1.4855 2.1623 0.1514 C 0 0 0 0 0 0 1.4723 3.3951 0.2380 O 0 0 0 0 0 0 3.8774 2.3076 -0.2965 C 0 0 0 0 0 0 3.9254 2.8801 -1.7265 C 0 0 1 0 0 0 3.1065 3.5833 -1.8840 H 0 0 0 0 0 0 5.2576 3.5611 -2.0702 C 0 0 0 0 0 0 5.6263 2.9588 -3.4118 C 0 0 0 0 0 0 5.0088 1.5723 -3.3116 C 0 0 0 0 0 0 3.7679 1.8252 -2.6728 O 0 0 0 0 0 0 -7.6863 2.9331 6.6699 H 0 0 0 0 0 0 -7.2583 4.6532 6.7748 H 0 0 0 0 0 0 -8.8222 4.1664 6.1140 H 0 0 0 0 0 0 -5.2928 3.2749 6.8167 H 0 0 0 0 0 0 -2.9046 2.6593 6.9220 H 0 0 0 0 0 0 -1.5798 2.4050 4.8751 H 0 0 0 0 0 0 -5.0814 3.3863 2.5146 H 0 0 0 0 0 0 -3.0041 3.1494 1.4855 H 0 0 0 0 0 0 -0.8719 3.2394 0.2558 H 0 0 0 0 0 0 -1.7120 1.7911 -0.0973 H 0 0 0 0 0 0 -1.8416 -0.2869 0.5270 H 0 0 0 0 0 0 -1.7787 -2.7137 0.2696 H 0 0 0 0 0 0 0.3642 -3.8810 -0.2181 H 0 0 0 0 0 0 2.4615 -2.5711 -0.4415 H 0 0 0 0 0 0 3.9250 3.1227 0.4280 H 0 0 0 0 0 0 4.7845 1.7339 -0.1005 H 0 0 0 0 0 0 5.1736 4.6475 -2.1083 H 0 0 0 0 0 0 6.0236 3.3132 -1.3343 H 0 0 0 0 0 0 6.7012 2.9352 -3.5926 H 0 0 0 0 0 0 5.1527 3.5178 -4.2198 H 0 0 0 0 0 0 5.6146 0.9166 -2.6837 H 0 0 0 0 0 0 4.8733 1.0945 -4.2822 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 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02467806 > 26_R_31_25_28_27 > -7.43594 > 8.80022e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC02467806-744 $$$$ ZINC02469091 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.9854 2.6031 0.0495 C 0 0 0 0 0 0 2.8051 3.2546 -0.3958 O 0 0 0 0 0 0 1.5884 2.6914 -0.0778 C 0 0 0 0 0 0 1.4353 1.4820 0.6401 C 0 0 0 0 0 0 0.1523 0.9734 0.9152 C 0 0 0 0 0 0 -1.0056 1.6632 0.4817 C 0 0 0 0 0 0 -0.8588 2.8751 -0.2281 C 0 0 0 0 0 0 0.4357 3.3769 -0.5070 C 0 0 0 0 0 0 -2.0695 3.5001 -0.6326 N 0 0 0 0 0 0 -2.2900 4.7006 -1.1922 C 0 0 0 0 0 0 -1.4073 5.5134 -1.4554 O 0 0 0 0 0 0 -3.7646 5.0333 -1.5017 C 0 0 0 0 0 0 -4.0206 5.2712 -3.0076 C 0 0 0 0 0 0 -3.5518 6.6523 -3.5028 C 0 0 0 0 0 0 -4.1529 7.8053 -2.6704 C 0 0 0 0 0 0 -3.8338 7.5957 -1.1780 C 0 0 0 0 0 0 -4.3022 6.2194 -0.6680 C 0 0 0 0 0 0 -3.6486 9.1868 -3.1317 C 0 0 0 0 0 0 -3.9969 9.4393 -4.5309 N 0 0 1 0 0 0 -2.7812 9.9850 -5.6088 S 0 0 0 0 0 0 -3.4207 10.1511 -6.9212 O 0 0 0 0 0 0 -2.0555 11.0821 -4.9538 O 0 0 0 0 0 0 -1.6737 8.5967 -5.7524 C 0 0 0 0 0 0 -1.7641 7.5742 -6.6599 C 0 0 0 0 0 0 -0.7380 6.5949 -6.4956 C 0 0 0 0 0 0 0.1232 6.8944 -5.4706 C 0 0 0 0 0 0 -0.2992 8.4007 -4.6959 S 0 0 0 0 0 0 -2.2951 1.2220 0.7089 O 0 0 0 0 0 0 -2.4737 0.0180 1.4413 C 0 0 0 0 0 0 4.8548 3.1786 -0.2682 H 0 0 0 0 0 0 4.0163 2.5334 1.1377 H 0 0 0 0 0 0 4.0762 1.6049 -0.3807 H 0 0 0 0 0 0 2.2886 0.9214 0.9891 H 0 0 0 0 0 0 0.0865 0.0461 1.4621 H 0 0 0 0 0 0 0.5788 4.2934 -1.0575 H 0 0 0 0 0 0 -2.8876 2.9477 -0.4260 H 0 0 0 0 0 0 -4.3488 4.1567 -1.2178 H 0 0 0 0 0 0 -3.5323 4.4926 -3.5958 H 0 0 0 0 0 0 -5.0880 5.1682 -3.2051 H 0 0 0 0 0 0 -3.8227 6.7557 -4.5530 H 0 0 0 0 0 0 -2.4634 6.7050 -3.4709 H 0 0 0 0 0 0 -5.2381 7.7825 -2.7850 H 0 0 0 0 0 0 -4.3061 8.3793 -0.5843 H 0 0 0 0 0 0 -2.7606 7.7038 -1.0132 H 0 0 0 0 0 0 -5.3923 6.1921 -0.6770 H 0 0 0 0 0 0 -4.0105 6.1030 0.3769 H 0 0 0 0 0 0 -4.0840 9.9795 -2.5223 H 0 0 0 0 0 0 -2.5683 9.2612 -2.9970 H 0 0 0 0 0 0 -4.5505 8.7053 -4.9638 H 0 0 0 0 0 0 -2.5301 7.5045 -7.4183 H 0 0 0 0 0 0 -0.6703 5.7184 -7.1243 H 0 0 0 0 0 0 0.9779 6.3327 -5.1190 H 0 0 0 0 0 0 -3.5395 -0.1862 1.5440 H 0 0 0 0 0 0 -2.0243 -0.8324 0.9267 H 0 0 0 0 0 0 -2.0557 0.0961 2.4459 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 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 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02469091 > -4.71156 > 7.45301e-05 > 1 > 19_S_20_18_49 > 19_S_20_18_49 > ZINC02469091-745 $$$$ ZINC02469980 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 6.8883 10.8659 -7.9039 C 0 0 0 0 0 0 6.6985 9.3654 -7.6730 C 0 0 0 0 0 0 6.0531 9.1824 -6.4211 O 0 0 0 0 0 0 5.7794 7.8983 -6.0054 C 0 0 0 0 0 0 6.0998 6.7344 -6.7455 C 0 0 0 0 0 0 5.7802 5.4606 -6.2387 C 0 0 0 0 0 0 5.1405 5.3487 -4.9921 C 0 0 0 0 0 0 4.8050 6.5009 -4.2230 C 0 0 0 0 0 0 5.1389 7.7618 -4.7594 C 0 0 0 0 0 0 4.1735 6.2546 -3.0043 N 0 0 0 0 0 0 4.0248 4.9364 -2.8372 C 0 0 0 0 0 0 4.6349 3.8949 -4.1369 S 0 0 0 0 0 0 3.3971 4.5191 -1.6442 N 0 0 0 0 0 0 3.1418 3.2715 -1.2255 C 0 0 0 0 0 0 3.4304 2.2528 -1.8531 O 0 0 0 0 0 0 2.4383 3.1614 0.1380 C 0 0 2 0 0 0 1.6302 3.8959 0.1455 H 0 0 0 0 0 0 3.3927 3.5572 1.2898 C 0 0 0 0 0 0 1.8296 1.8185 0.2887 N 0 0 0 0 0 0 0.6204 1.5412 -0.2266 C 0 0 0 0 0 0 -0.1395 2.3502 -0.7595 O 0 0 0 0 0 0 0.2600 0.0659 -0.0725 C 0 0 2 0 0 0 0.0956 -0.3775 -1.0552 H 0 0 0 0 0 0 -0.8915 -0.2463 0.9276 C 0 0 2 0 0 0 -1.8179 0.3144 0.7932 H 0 0 0 0 0 0 -0.1936 -0.0570 2.2857 C 0 0 0 0 0 0 0.9058 -1.0831 1.9614 C 0 0 2 0 0 0 1.6140 -1.2835 2.7670 H 0 0 0 0 0 0 1.5008 -0.5107 0.6415 C 0 0 2 0 0 0 2.0127 -1.2694 0.0484 H 0 0 0 0 0 0 2.4034 0.7124 0.7991 C 0 0 0 0 0 0 3.5045 0.6307 1.3412 O 0 0 0 0 0 0 0.0254 -2.2544 1.5713 C 0 0 0 0 0 0 -1.0492 -1.7541 0.9534 C 0 0 0 0 0 0 7.3820 11.0557 -8.8569 H 0 0 0 0 0 0 5.9286 11.3830 -7.9137 H 0 0 0 0 0 0 7.4984 11.3073 -7.1155 H 0 0 0 0 0 0 7.6696 8.8680 -7.6764 H 0 0 0 0 0 0 6.0938 8.9441 -8.4776 H 0 0 0 0 0 0 6.5911 6.7923 -7.7056 H 0 0 0 0 0 0 6.0219 4.5690 -6.7982 H 0 0 0 0 0 0 4.8939 8.6463 -4.1939 H 0 0 0 0 0 0 3.1091 5.2651 -1.0337 H 0 0 0 0 0 0 4.3344 3.0074 1.2519 H 0 0 0 0 0 0 3.6464 4.6164 1.2433 H 0 0 0 0 0 0 2.9370 3.3775 2.2639 H 0 0 0 0 0 0 0.1640 0.9545 2.4841 H 0 0 0 0 0 0 -0.8191 -0.3582 3.1297 H 0 0 0 0 0 0 0.2663 -3.2936 1.7463 H 0 0 0 0 0 0 -1.8750 -2.2968 0.5151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 33 34 2 0 0 0 33 49 1 0 0 0 34 50 1 0 0 0 M END > ZINC02469980 > 16_S_19_14_18_17 > 22_R_20_29_24_23 > 24_R_22_34_26_25 > 27_S_29_33_26_28 > 29_S_31_22_27_30 > 27.0615 > 6.20167e-05 > 1 > 16_S_19_14_18_17 > 22_R_20_29_24_23 > 24_R_22_34_26_25 > 27_S_29_33_26_28 > 29_S_31_22_27_30 > 16_S_19_14_18_17 > 22_R_20_29_24_23 > 24_R_22_34_26_25 > 27_S_29_33_26_28 > 29_S_31_22_27_30 > ZINC02469980-746 $$$$ ZINC02475024 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.7354 3.6126 4.4992 C 0 0 0 0 0 0 7.1015 3.9617 3.2564 C 0 0 0 0 0 0 6.3829 3.5292 1.9927 C 0 0 0 0 0 0 5.9641 4.5940 1.0664 N 0 0 0 0 0 0 5.3246 5.7780 1.6670 C 0 0 0 0 0 0 4.1456 5.5255 2.5896 C 0 0 0 0 0 0 4.0498 5.9893 3.8446 C 0 0 0 0 0 0 5.5359 4.1485 -0.5537 S 0 0 0 0 0 0 6.4377 3.0627 -0.9662 O 0 0 0 0 0 0 5.4385 5.3846 -1.3437 O 0 0 0 0 0 0 3.8907 3.4670 -0.3559 C 0 0 0 0 0 0 2.7645 4.2951 -0.5216 C 0 0 0 0 0 0 1.4732 3.7588 -0.3436 C 0 0 0 0 0 0 1.3020 2.3932 -0.0203 C 0 0 0 0 0 0 2.4435 1.5712 0.1475 C 0 0 0 0 0 0 3.7361 2.1072 -0.0253 C 0 0 0 0 0 0 -0.0831 1.8470 0.1832 C 0 0 0 0 0 0 -0.9552 2.5571 0.6785 O 0 0 0 0 0 0 -0.2612 0.6070 -0.2979 N 0 0 0 0 0 0 -1.4057 -0.2205 -0.2339 C 0 0 0 0 0 0 -2.4727 0.0198 0.5350 N 0 0 0 0 0 0 -3.4403 -0.9767 0.4061 C 0 0 0 0 0 0 -3.0894 -1.9831 -0.4552 C 0 0 0 0 0 0 -1.5104 -1.7240 -1.1446 S 0 0 0 0 0 0 -3.9454 -3.1661 -0.7642 C 0 0 0 0 0 0 -5.0751 -3.3295 0.2745 C 0 0 0 0 0 0 -5.7353 -1.9788 0.6375 C 0 0 0 0 0 0 -4.7241 -0.9423 1.1784 C 0 0 0 0 0 0 5.8729 2.9871 4.6774 H 0 0 0 0 0 0 7.2954 3.9515 5.3585 H 0 0 0 0 0 0 7.9712 4.5878 3.1149 H 0 0 0 0 0 0 5.5105 2.9305 2.2566 H 0 0 0 0 0 0 7.0609 2.8579 1.4642 H 0 0 0 0 0 0 6.0861 6.3424 2.2064 H 0 0 0 0 0 0 4.9885 6.4467 0.8738 H 0 0 0 0 0 0 3.3333 4.9382 2.1868 H 0 0 0 0 0 0 3.1797 5.7797 4.4498 H 0 0 0 0 0 0 4.8371 6.5827 4.2866 H 0 0 0 0 0 0 2.8991 5.3374 -0.7738 H 0 0 0 0 0 0 0.6070 4.3972 -0.4566 H 0 0 0 0 0 0 2.3407 0.5322 0.4263 H 0 0 0 0 0 0 4.6137 1.4890 0.1001 H 0 0 0 0 0 0 0.5265 0.2193 -0.7871 H 0 0 0 0 0 0 -4.3805 -3.0349 -1.7556 H 0 0 0 0 0 0 -3.3406 -4.0725 -0.8084 H 0 0 0 0 0 0 -4.6584 -3.7628 1.1851 H 0 0 0 0 0 0 -5.8190 -4.0397 -0.0883 H 0 0 0 0 0 0 -6.5444 -2.1215 1.3543 H 0 0 0 0 0 0 -6.1959 -1.5749 -0.2651 H 0 0 0 0 0 0 -4.5146 -1.1572 2.2265 H 0 0 0 0 0 0 -5.1617 0.0563 1.1546 H 0 0 0 0 0 0 1 2 2 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 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 7 38 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 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 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02475024 > -6.41582 > 7.19627e-05 > 1 > ZINC02475024-747 $$$$ ZINC02478220 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4426 -7.0271 -0.4434 C 0 0 0 0 0 0 -4.4413 -6.0224 -1.0304 C 0 0 0 0 0 0 -4.0596 -4.5706 -0.7145 C 0 0 0 0 0 0 -5.0531 -3.5512 -1.2952 C 0 0 0 0 0 0 -4.6105 -2.1899 -1.0226 N 0 0 0 0 0 0 -4.8530 -1.5229 0.1133 C 0 0 0 0 0 0 -5.5768 -1.9504 1.0065 O 0 0 0 0 0 0 -4.1782 -0.1973 0.2370 C 0 0 0 0 0 0 -4.7328 1.0104 0.7521 C 0 0 0 0 0 0 -3.7934 1.9521 0.7608 N 0 0 0 0 0 0 -2.6132 1.3682 0.2775 O 0 0 0 0 0 0 -2.8621 0.0663 -0.0114 C 0 0 0 0 0 0 -1.7441 -0.7589 -0.4571 C 0 0 0 0 0 0 -1.4320 -1.9325 0.2606 C 0 0 0 0 0 0 -0.3434 -2.7557 -0.1143 C 0 0 0 0 0 0 0.4571 -2.3861 -1.2175 C 0 0 0 0 0 0 0.1441 -1.2097 -1.9390 C 0 0 0 0 0 0 -0.9567 -0.4050 -1.5789 C 0 0 0 0 0 0 -1.2848 0.7642 -2.4098 N 0 3 0 0 0 0 -0.3594 1.4837 -2.7675 O 0 0 0 0 0 0 -2.4526 0.9075 -2.7570 O 0 5 0 0 0 0 1.5090 -3.2190 -1.5361 O 0 0 0 0 0 0 2.3848 -2.8383 -2.5869 C 0 0 0 0 0 0 -0.0050 -3.9196 0.5432 O 0 0 0 0 0 0 -0.7699 -4.3126 1.6733 C 0 0 0 0 0 0 -6.0882 1.3414 1.2218 C 0 0 0 0 0 0 -7.2326 0.7814 0.6095 C 0 0 0 0 0 0 -8.5246 1.1045 1.0710 C 0 0 0 0 0 0 -8.6863 1.9949 2.1479 C 0 0 0 0 0 0 -7.5558 2.5632 2.7625 C 0 0 0 0 0 0 -6.2645 2.2380 2.3009 C 0 0 0 0 0 0 -9.9268 2.3060 2.5898 F 0 0 0 0 0 0 -2.4389 -6.8652 -0.8384 H 0 0 0 0 0 0 -3.3914 -6.9453 0.6428 H 0 0 0 0 0 0 -3.7322 -8.0504 -0.6845 H 0 0 0 0 0 0 -5.4373 -6.2335 -0.6383 H 0 0 0 0 0 0 -4.4987 -6.1617 -2.1108 H 0 0 0 0 0 0 -3.0581 -4.3694 -1.0983 H 0 0 0 0 0 0 -4.0081 -4.4440 0.3680 H 0 0 0 0 0 0 -6.0530 -3.7155 -0.8875 H 0 0 0 0 0 0 -5.1332 -3.6774 -2.3754 H 0 0 0 0 0 0 -4.0709 -1.7304 -1.7397 H 0 0 0 0 0 0 -2.0498 -2.1819 1.1102 H 0 0 0 0 0 0 0.7250 -0.9073 -2.7969 H 0 0 0 0 0 0 1.8648 -2.7984 -3.5448 H 0 0 0 0 0 0 2.8537 -1.8737 -2.3875 H 0 0 0 0 0 0 3.1804 -3.5780 -2.6759 H 0 0 0 0 0 0 -0.7267 -3.5641 2.4655 H 0 0 0 0 0 0 -1.8105 -4.4993 1.4070 H 0 0 0 0 0 0 -0.3637 -5.2405 2.0756 H 0 0 0 0 0 0 -7.1269 0.0997 -0.2205 H 0 0 0 0 0 0 -9.3946 0.6704 0.6013 H 0 0 0 0 0 0 -7.6825 3.2481 3.5877 H 0 0 0 0 0 0 -5.4012 2.6792 2.7783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 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 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02478220 > -1.30511 > 0.00015629 > 1 > ZINC02478220-748 $$$$ ZINC02478458 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.9107 2.8355 1.2447 C 0 0 0 0 0 0 -2.8757 3.7910 1.2334 C 0 0 0 0 0 0 -1.5805 3.4222 0.8210 C 0 0 0 0 0 0 -1.3195 2.0959 0.4193 C 0 0 0 0 0 0 -2.3592 1.1311 0.4319 C 0 0 0 0 0 0 -3.6535 1.5085 0.8474 C 0 0 0 0 0 0 -2.0725 -0.3227 0.0381 C 0 0 0 0 0 0 -0.8866 -0.4955 -0.9439 C 0 0 0 0 0 0 0.2140 0.4708 -0.6599 C 0 0 0 0 0 0 -0.0013 1.6714 -0.0422 C 0 0 0 0 0 0 1.1632 2.4290 0.1155 N 0 0 0 0 0 0 2.2382 1.8047 -0.3756 C 0 0 0 0 0 0 1.8928 0.2125 -1.0432 S 0 0 0 0 0 0 3.5527 2.3249 -0.3348 N 0 0 0 0 0 0 3.9602 3.5711 -0.0487 C 0 0 0 0 0 0 3.2296 4.5479 0.0996 O 0 0 0 0 0 0 5.4531 3.7427 -0.0356 C 0 0 0 0 0 0 6.2977 2.7500 0.5192 C 0 0 0 0 0 0 7.6950 2.9374 0.5410 C 0 0 0 0 0 0 8.2507 4.1216 0.0192 C 0 0 0 0 0 0 7.4213 5.1172 -0.5305 C 0 0 0 0 0 0 6.0242 4.9301 -0.5479 C 0 0 0 0 0 0 10.0275 4.3612 0.0578 S 0 0 0 0 0 0 10.6724 3.0467 0.1917 O 0 0 0 0 0 0 10.3998 5.2849 -1.0234 O 0 0 0 0 0 0 10.2744 5.1982 1.5475 N 0 0 0 0 0 0 9.9132 6.6114 1.6867 C 0 0 0 0 0 0 9.3191 6.7304 3.0921 C 0 0 0 0 0 0 9.9997 5.6054 3.8676 C 0 0 0 0 0 0 10.1555 4.4957 2.8264 C 0 0 0 0 0 0 -4.9030 3.1210 1.5628 H 0 0 0 0 0 0 -3.0732 4.8081 1.5392 H 0 0 0 0 0 0 -0.7864 4.1558 0.8069 H 0 0 0 0 0 0 -4.4526 0.7818 0.8692 H 0 0 0 0 0 0 -2.9685 -0.7960 -0.3650 H 0 0 0 0 0 0 -1.8379 -0.8474 0.9650 H 0 0 0 0 0 0 -1.2426 -0.3081 -1.9574 H 0 0 0 0 0 0 -0.5223 -1.5229 -0.9286 H 0 0 0 0 0 0 4.2852 1.6767 -0.5664 H 0 0 0 0 0 0 5.8842 1.8476 0.9465 H 0 0 0 0 0 0 8.3475 2.1849 0.9605 H 0 0 0 0 0 0 7.8619 6.0180 -0.9329 H 0 0 0 0 0 0 5.3851 5.7000 -0.9595 H 0 0 0 0 0 0 10.8160 7.2144 1.5810 H 0 0 0 0 0 0 9.2103 6.9242 0.9142 H 0 0 0 0 0 0 8.2429 6.5550 3.0537 H 0 0 0 0 0 0 9.4831 7.7124 3.5371 H 0 0 0 0 0 0 9.4325 5.2880 4.7431 H 0 0 0 0 0 0 10.9840 5.9327 4.2058 H 0 0 0 0 0 0 9.2723 3.8567 2.8103 H 0 0 0 0 0 0 11.0284 3.8650 3.0023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 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 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 2 0 0 0 23 26 1 0 0 0 26 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02478458 > 15.0545 > 8.9169e-05 > 1 > ZINC02478458-749 $$$$ ZINC02480250 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.7893 2.3273 0.0763 C 0 0 0 0 0 0 0.5752 1.4557 0.4223 C 0 0 0 0 0 0 -0.3322 1.2358 -0.7979 C 0 0 0 0 0 0 -0.2000 2.0210 1.6055 C 0 0 0 0 0 0 -0.9067 3.2371 1.4925 C 0 0 0 0 0 0 -1.6632 3.7256 2.5759 C 0 0 0 0 0 0 -1.7117 3.0223 3.8003 C 0 0 0 0 0 0 -0.9883 1.8144 3.9096 C 0 0 0 0 0 0 -0.2388 1.3169 2.8261 C 0 0 0 0 0 0 -2.5244 3.4832 4.9284 C 0 0 0 0 0 0 -2.9014 4.7038 5.4249 C 0 0 0 0 0 0 -3.7630 4.4325 6.5290 C 0 0 0 0 0 0 -3.8598 3.1206 6.7060 N 0 0 0 0 0 0 -3.0795 2.5184 5.7104 O 0 0 0 0 0 0 -4.4828 5.3264 7.4498 C 0 0 0 0 0 0 -3.8817 6.5064 7.9432 C 0 0 0 0 0 0 -4.5821 7.3531 8.8260 C 0 0 0 0 0 0 -5.8896 7.0250 9.2283 C 0 0 0 0 0 0 -6.4964 5.8499 8.7487 C 0 0 0 0 0 0 -5.7953 5.0051 7.8647 C 0 0 0 0 0 0 -6.5611 7.8368 10.0775 F 0 0 0 0 0 0 -2.5569 6.0569 4.8900 C 0 0 0 0 0 0 -3.3869 6.9609 4.8713 O 0 0 0 0 0 0 -1.2911 6.2341 4.5042 N 0 0 0 0 0 0 -0.7531 7.4790 3.9805 C 0 0 0 0 0 0 0.7731 7.4352 4.0727 C 0 0 0 0 0 0 1.2050 6.2307 3.4609 O 0 0 0 0 0 0 2.6086 6.0452 3.5330 C 0 0 0 0 0 0 2.9754 4.8197 2.6884 C 0 0 0 0 0 0 3.1448 5.2078 1.3391 O 0 0 0 0 0 0 1.4886 3.3378 -0.2027 H 0 0 0 0 0 0 2.4669 2.3953 0.9268 H 0 0 0 0 0 0 2.3509 1.9050 -0.7574 H 0 0 0 0 0 0 0.9554 0.4752 0.7134 H 0 0 0 0 0 0 -1.1697 0.5837 -0.5472 H 0 0 0 0 0 0 -0.7433 2.1727 -1.1739 H 0 0 0 0 0 0 0.2153 0.7661 -1.6153 H 0 0 0 0 0 0 -0.8896 3.7933 0.5664 H 0 0 0 0 0 0 -2.2243 4.6396 2.4487 H 0 0 0 0 0 0 -1.0207 1.2518 4.8321 H 0 0 0 0 0 0 0.2912 0.3816 2.9351 H 0 0 0 0 0 0 -2.8786 6.7689 7.6433 H 0 0 0 0 0 0 -4.1198 8.2562 9.1955 H 0 0 0 0 0 0 -7.4994 5.5993 9.0604 H 0 0 0 0 0 0 -6.2658 4.1032 7.4999 H 0 0 0 0 0 0 -0.6461 5.4567 4.5130 H 0 0 0 0 0 0 -1.0669 7.5901 2.9417 H 0 0 0 0 0 0 -1.1420 8.3376 4.5311 H 0 0 0 0 0 0 1.2085 8.3006 3.5705 H 0 0 0 0 0 0 1.0888 7.4631 5.1171 H 0 0 0 0 0 0 3.1553 6.9284 3.1967 H 0 0 0 0 0 0 2.8816 5.8700 4.5746 H 0 0 0 0 0 0 3.9152 4.3914 3.0388 H 0 0 0 0 0 0 2.2114 4.0454 2.7780 H 0 0 0 0 0 0 3.1801 4.4321 0.8010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 14 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 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02480250 > -5.63166 > 7.08508e-05 > 1 > ZINC02480250-750 $$$$ ZINC02480421 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5621 3.7011 0.1343 C 0 0 0 0 0 0 1.5255 3.0380 -0.7804 C 0 0 0 0 0 0 1.3188 1.5521 -0.4551 C 0 0 0 0 0 0 0.2772 0.8893 -1.3713 C 0 0 0 0 0 0 0.1220 -0.5262 -1.0592 N 0 0 0 0 0 0 -0.7012 -1.0108 -0.1199 C 0 0 0 0 0 0 -1.3928 -0.2943 0.5980 O 0 0 0 0 0 0 -0.6750 -2.4919 0.0802 C 0 0 0 0 0 0 -0.5945 -3.5108 -0.9119 C 0 0 0 0 0 0 -0.5931 -4.7032 -0.3301 N 0 0 0 0 0 0 -0.7515 -4.4820 1.0463 O 0 0 0 0 0 0 -0.8219 -3.1431 1.2708 C 0 0 0 0 0 0 -0.9803 -2.6952 2.6494 C 0 0 0 0 0 0 -0.0087 -1.8188 3.1948 C 0 0 0 0 0 0 -0.1380 -1.4253 4.5337 C 0 0 0 0 0 0 -1.1769 -1.8718 5.3189 C 0 0 0 0 0 0 -2.1597 -2.7338 4.8141 C 0 0 0 0 0 0 -2.0691 -3.1424 3.4593 C 0 0 0 0 0 0 -3.1244 -4.0164 2.9181 N 0 3 0 0 0 0 -3.5208 -4.9299 3.6340 O 0 0 0 0 0 0 -3.5891 -3.7574 1.8132 O 0 5 0 0 0 0 -1.0634 -1.3483 6.5653 O 0 0 0 0 0 0 0.0886 -0.5445 6.5408 C 0 0 0 0 0 0 0.6648 -0.6088 5.2610 O 0 0 0 0 0 0 -0.5093 -3.4195 -2.3736 C 0 0 0 0 0 0 -1.3661 -2.5592 -3.0919 C 0 0 0 0 0 0 -1.2700 -2.4563 -4.4938 C 0 0 0 0 0 0 -0.3110 -3.2205 -5.2035 C 0 0 0 0 0 0 0.5371 -4.0836 -4.4822 C 0 0 0 0 0 0 0.4391 -4.1865 -3.0810 C 0 0 0 0 0 0 -0.1440 -3.1812 -6.5698 O 0 0 0 0 0 0 -1.0248 -2.3669 -7.3300 C 0 0 0 0 0 0 3.5372 3.2218 0.0416 H 0 0 0 0 0 0 2.6858 4.7549 -0.1173 H 0 0 0 0 0 0 2.2591 3.6446 1.1805 H 0 0 0 0 0 0 1.8403 3.1475 -1.8191 H 0 0 0 0 0 0 0.5759 3.5674 -0.6886 H 0 0 0 0 0 0 1.0024 1.4533 0.5849 H 0 0 0 0 0 0 2.2706 1.0258 -0.5399 H 0 0 0 0 0 0 0.5844 0.9781 -2.4138 H 0 0 0 0 0 0 -0.6839 1.4014 -1.2875 H 0 0 0 0 0 0 0.6769 -1.1776 -1.5927 H 0 0 0 0 0 0 0.8182 -1.4629 2.5985 H 0 0 0 0 0 0 -2.9740 -3.0684 5.4399 H 0 0 0 0 0 0 -0.1804 0.4877 6.7694 H 0 0 0 0 0 0 0.8025 -0.9034 7.2833 H 0 0 0 0 0 0 -2.1088 -1.9770 -2.5651 H 0 0 0 0 0 0 -1.9469 -1.7861 -5.0012 H 0 0 0 0 0 0 1.2676 -4.6769 -5.0129 H 0 0 0 0 0 0 1.0934 -4.8590 -2.5443 H 0 0 0 0 0 0 -2.0635 -2.6743 -7.2014 H 0 0 0 0 0 0 -0.9231 -1.3138 -7.0645 H 0 0 0 0 0 0 -0.7815 -2.4644 -8.3880 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 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 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02480421 > 6.65111 > 4.47107e-05 > 1 > ZINC02480421-751 $$$$ ZINC02480504 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.7544 5.1611 -2.2619 C 0 0 0 0 0 0 2.3933 3.7917 -2.1923 O 0 0 0 0 0 0 1.5609 3.5007 -1.0838 C 0 0 0 0 0 0 1.2348 2.0036 -1.1117 C 0 0 0 0 0 0 0.3273 1.5754 0.0500 C 0 0 0 0 0 0 0.0323 0.1503 -0.0228 N 0 0 0 0 0 0 -0.9257 -0.4491 0.6949 C 0 0 0 0 0 0 -1.6117 0.1472 1.5184 O 0 0 0 0 0 0 -1.0900 -1.9167 0.4659 C 0 0 0 0 0 0 -1.3214 -2.9128 1.4610 C 0 0 0 0 0 0 -1.4461 -4.0983 0.8734 N 0 0 0 0 0 0 -1.3275 -3.8898 -0.5074 O 0 0 0 0 0 0 -1.1442 -2.5646 -0.7381 C 0 0 0 0 0 0 -1.0557 -2.1391 -2.1344 C 0 0 0 0 0 0 -1.6365 -0.9308 -2.5749 C 0 0 0 0 0 0 -1.5486 -0.5455 -3.9256 C 0 0 0 0 0 0 -0.8841 -1.3617 -4.8618 C 0 0 0 0 0 0 -0.2968 -2.5804 -4.4377 C 0 0 0 0 0 0 -0.4023 -2.9579 -3.0797 C 0 0 0 0 0 0 0.4173 -3.4706 -5.3673 N 0 3 0 0 0 0 0.1893 -4.6726 -5.2809 O 0 0 0 0 0 0 1.2426 -2.9803 -6.1294 O 0 5 0 0 0 0 -0.8570 -0.8427 -6.5108 Cl 0 0 0 0 0 0 -1.4056 -2.8307 2.9283 C 0 0 0 0 0 0 -0.5737 -1.9593 3.6642 C 0 0 0 0 0 0 -0.6645 -1.8885 5.0686 C 0 0 0 0 0 0 -1.5925 -2.6978 5.7687 C 0 0 0 0 0 0 -2.4166 -3.5717 5.0341 C 0 0 0 0 0 0 -2.3257 -3.6392 3.6303 C 0 0 0 0 0 0 -1.7493 -2.6945 7.1371 O 0 0 0 0 0 0 -0.9489 -1.8045 7.9009 C 0 0 0 0 0 0 3.3924 5.3282 -3.1298 H 0 0 0 0 0 0 1.8744 5.7975 -2.3650 H 0 0 0 0 0 0 3.3080 5.4699 -1.3741 H 0 0 0 0 0 0 0.6431 4.0888 -1.1379 H 0 0 0 0 0 0 2.0685 3.7602 -0.1531 H 0 0 0 0 0 0 2.1672 1.4383 -1.0826 H 0 0 0 0 0 0 0.7553 1.7647 -2.0621 H 0 0 0 0 0 0 -0.6039 2.1456 0.0234 H 0 0 0 0 0 0 0.8039 1.7922 1.0076 H 0 0 0 0 0 0 0.5913 -0.4117 -0.6451 H 0 0 0 0 0 0 -2.1683 -0.2964 -1.8794 H 0 0 0 0 0 0 -2.0055 0.3780 -4.2520 H 0 0 0 0 0 0 0.0357 -3.8941 -2.7612 H 0 0 0 0 0 0 0.1434 -1.3357 3.1531 H 0 0 0 0 0 0 -0.0101 -1.2035 5.5849 H 0 0 0 0 0 0 -3.1273 -4.1965 5.5550 H 0 0 0 0 0 0 -2.9681 -4.3170 3.0867 H 0 0 0 0 0 0 -1.1985 -1.9124 8.9564 H 0 0 0 0 0 0 0.1129 -2.0278 7.7890 H 0 0 0 0 0 0 -1.1321 -0.7656 7.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 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 44 1 0 0 0 20 21 2 0 0 0 20 22 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 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02480504 > 13.4317 > 8.86785e-05 > 1 > ZINC02480504-752 $$$$ ZINC02481093 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.2017 2.8943 1.5599 C 0 0 0 0 0 0 2.9486 2.7503 0.6880 C 0 0 0 0 0 0 2.3733 1.3275 0.7152 C 0 0 0 0 0 0 1.1173 1.1857 -0.1564 C 0 0 0 0 0 0 0.6092 -0.1754 -0.0932 N 0 0 0 0 0 0 -0.5664 -0.5626 -0.5977 C 0 0 0 0 0 0 -1.3153 0.1928 -1.2106 O 0 0 0 0 0 0 -0.9113 -2.0035 -0.4147 C 0 0 0 0 0 0 -0.8355 -2.7653 0.7850 C 0 0 0 0 0 0 -1.2779 -3.9965 0.5664 N 0 0 0 0 0 0 -1.6460 -4.0568 -0.7869 O 0 0 0 0 0 0 -1.4356 -2.8399 -1.3561 C 0 0 0 0 0 0 -1.7797 -2.6887 -2.7637 C 0 0 0 0 0 0 -2.8340 -1.8120 -3.1205 C 0 0 0 0 0 0 -3.1923 -1.7121 -4.4721 C 0 0 0 0 0 0 -2.5469 -2.4424 -5.4447 C 0 0 0 0 0 0 -1.4951 -3.3138 -5.1311 C 0 0 0 0 0 0 -1.0974 -3.4309 -3.7753 C 0 0 0 0 0 0 0.0331 -4.3165 -3.4468 N 0 3 0 0 0 0 0.0907 -5.3963 -4.0248 O 0 0 0 0 0 0 0.8843 -3.9088 -2.6631 O 0 5 0 0 0 0 -3.0874 -2.1644 -6.6575 O 0 0 0 0 0 0 -4.1041 -1.2245 -6.4183 C 0 0 0 0 0 0 -4.1621 -0.9535 -5.0413 O 0 0 0 0 0 0 -0.4192 -2.3792 2.1344 C 0 0 0 0 0 0 -1.4143 -2.1135 3.0991 C 0 0 0 0 0 0 -1.0597 -1.7317 4.4078 C 0 0 0 0 0 0 0.2979 -1.6164 4.7611 C 0 0 0 0 0 0 1.2970 -1.8860 3.8062 C 0 0 0 0 0 0 0.9449 -2.2690 2.4965 C 0 0 0 0 0 0 2.2061 -2.5833 1.3566 Cl 0 0 0 0 0 0 4.5878 3.9133 1.5203 H 0 0 0 0 0 0 3.9870 2.6625 2.6036 H 0 0 0 0 0 0 4.9962 2.2268 1.2246 H 0 0 0 0 0 0 3.1914 3.0280 -0.3387 H 0 0 0 0 0 0 2.1916 3.4589 1.0270 H 0 0 0 0 0 0 2.1354 1.0543 1.7446 H 0 0 0 0 0 0 3.1353 0.6238 0.3758 H 0 0 0 0 0 0 1.3407 1.4350 -1.1953 H 0 0 0 0 0 0 0.3445 1.8803 0.1793 H 0 0 0 0 0 0 1.2102 -0.8781 0.3136 H 0 0 0 0 0 0 -3.3550 -1.2345 -2.3702 H 0 0 0 0 0 0 -0.9930 -3.8739 -5.9063 H 0 0 0 0 0 0 -5.0614 -1.6256 -6.7535 H 0 0 0 0 0 0 -3.8886 -0.3043 -6.9631 H 0 0 0 0 0 0 -2.4565 -2.2070 2.8282 H 0 0 0 0 0 0 -1.8294 -1.5309 5.1398 H 0 0 0 0 0 0 0.5733 -1.3258 5.7651 H 0 0 0 0 0 0 2.3391 -1.8021 4.0786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 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 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02481093 > 11.6943 > 0.000103181 > 1 > ZINC02481093-753 $$$$ ZINC02483561 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9789 -6.7525 -0.5748 C 0 0 0 0 0 0 -3.0787 -5.3735 -0.2517 O 0 0 0 0 0 0 -2.2531 -4.4852 -0.9060 C 0 0 0 0 0 0 -2.4112 -3.1242 -0.5847 C 0 0 0 0 0 0 -1.6079 -2.1358 -1.1884 C 0 0 0 0 0 0 -0.6498 -2.5213 -2.1520 C 0 0 0 0 0 0 -0.4693 -3.8747 -2.4913 C 0 0 0 0 0 0 -1.2731 -4.8568 -1.8603 C 0 0 0 0 0 0 0.4993 -4.1464 -3.4327 O 0 0 0 0 0 0 0.6920 -5.4961 -3.8311 C 0 0 0 0 0 0 -1.8040 -0.6942 -0.8255 C 0 0 0 0 0 0 -2.9115 -0.2748 -0.4989 O 0 0 0 0 0 0 -0.6746 0.0265 -0.8049 N 0 0 0 0 0 0 -0.4933 1.3360 -0.4997 C 0 0 0 0 0 0 -1.3663 2.3823 -0.6150 C 0 0 0 0 0 0 -0.5844 3.4885 -0.2643 C 0 0 0 0 0 0 0.6686 3.1979 0.0445 N 0 0 0 0 0 0 0.7334 1.8468 -0.0883 N 0 0 0 0 0 0 1.9548 1.1732 0.1606 C 0 0 0 0 0 0 1.9745 -0.0436 0.8763 C 0 0 0 0 0 0 3.1949 -0.7075 1.1136 C 0 0 0 0 0 0 4.4158 -0.1654 0.6472 C 0 0 0 0 0 0 4.3889 1.0601 -0.0587 C 0 0 0 0 0 0 3.1698 1.7256 -0.2971 C 0 0 0 0 0 0 5.6943 -0.8638 0.8966 N 0 3 0 0 0 0 6.7262 -0.3510 0.4757 O 0 0 0 0 0 0 5.6621 -1.9271 1.5079 O 0 5 0 0 0 0 -1.2110 4.8357 -0.3124 C 0 0 0 0 0 0 -2.8597 4.4916 -1.0384 S 0 0 0 0 0 0 -2.7781 2.6577 -1.0149 C 0 0 0 0 0 0 -3.1958 -6.9322 -1.6286 H 0 0 0 0 0 0 -1.9909 -7.1476 -0.3348 H 0 0 0 0 0 0 -3.7079 -7.3122 0.0111 H 0 0 0 0 0 0 -3.1613 -2.8368 0.1397 H 0 0 0 0 0 0 -0.0453 -1.7819 -2.6571 H 0 0 0 0 0 0 -1.1416 -5.8959 -2.1115 H 0 0 0 0 0 0 1.0096 -6.1177 -2.9929 H 0 0 0 0 0 0 -0.2139 -5.9155 -4.2710 H 0 0 0 0 0 0 1.4753 -5.5393 -4.5877 H 0 0 0 0 0 0 0.1663 -0.4992 -0.9780 H 0 0 0 0 0 0 1.0586 -0.4647 1.2654 H 0 0 0 0 0 0 3.1943 -1.6364 1.6663 H 0 0 0 0 0 0 5.3093 1.4979 -0.4181 H 0 0 0 0 0 0 3.1645 2.6648 -0.8328 H 0 0 0 0 0 0 -1.3137 5.2622 0.6854 H 0 0 0 0 0 0 -0.6477 5.5273 -0.9388 H 0 0 0 0 0 0 -3.4952 2.2726 -0.2894 H 0 0 0 0 0 0 -3.0301 2.2506 -1.9942 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 11 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 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 45 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 M CHG 2 25 1 27 -1 M END > ZINC02483561 > 26.1658 > 0.000163542 > 1 > ZINC02483561-754 $$$$ ZINC02491945 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.2902 0.3845 0.6929 C 0 0 0 0 0 0 -4.0011 -0.2717 1.2280 C 0 0 0 0 0 0 -2.8016 0.6957 1.2514 C 0 0 0 0 0 0 -2.3764 1.1527 -0.1590 C 0 0 2 0 0 0 -3.1176 1.8774 -0.4945 H 0 0 0 0 0 0 -2.4997 0.0142 -1.1703 C 0 0 0 0 0 0 -1.9973 0.1771 -2.4811 C 0 0 0 0 0 0 -2.0730 -0.8723 -3.4191 C 0 0 0 0 0 0 -2.6934 -2.0856 -3.0478 C 0 0 0 0 0 0 -3.2207 -2.2434 -1.7518 C 0 0 0 0 0 0 -3.1408 -1.1976 -0.8128 C 0 0 0 0 0 0 -3.6884 -1.4115 0.4326 O 0 0 0 0 0 0 -1.5242 -0.6767 -4.7999 C 0 0 0 0 0 0 -1.5872 0.3979 -5.3843 O 0 0 0 0 0 0 -0.9064 -1.7240 -5.3294 N 0 0 0 0 0 0 -1.0538 1.8214 -0.1078 N 0 0 0 0 0 0 -1.1387 3.2860 0.0575 C 0 0 0 0 0 0 -1.4533 4.0339 -1.2537 C 0 0 0 0 0 0 -1.5606 5.5483 -1.0454 C 0 0 0 0 0 0 -1.8677 6.1521 -2.2886 O 0 0 0 0 0 0 -1.9786 7.5624 -2.2022 C 0 0 0 0 0 0 0.1245 1.1357 -0.1052 C 0 0 0 0 0 0 0.2067 -0.0753 0.0995 O 0 0 0 0 0 0 1.3954 1.9043 -0.3170 C 0 0 0 0 0 0 2.2869 2.0883 0.7628 C 0 0 0 0 0 0 3.4851 2.8070 0.5813 C 0 0 0 0 0 0 3.8035 3.3330 -0.6856 C 0 0 0 0 0 0 2.9298 3.1285 -1.7713 C 0 0 0 0 0 0 1.7327 2.4087 -1.5927 C 0 0 0 0 0 0 0.9251 2.1956 -2.6584 F 0 0 0 0 0 0 -4.2563 -0.8227 2.6391 C 0 0 0 0 0 0 -6.1220 -0.3199 0.7143 H 0 0 0 0 0 0 -5.5736 1.2492 1.2929 H 0 0 0 0 0 0 -5.1863 0.7179 -0.3394 H 0 0 0 0 0 0 -1.9679 0.1672 1.7162 H 0 0 0 0 0 0 -3.0070 1.5571 1.8871 H 0 0 0 0 0 0 -1.5307 1.1081 -2.7729 H 0 0 0 0 0 0 -2.7869 -2.8944 -3.7569 H 0 0 0 0 0 0 -3.7026 -3.1691 -1.4741 H 0 0 0 0 0 0 -0.8044 -2.5628 -4.7839 H 0 0 0 0 0 0 -0.4903 -1.6159 -6.2389 H 0 0 0 0 0 0 -1.9211 3.5047 0.7853 H 0 0 0 0 0 0 -0.2326 3.6949 0.5060 H 0 0 0 0 0 0 -0.6838 3.8417 -1.9985 H 0 0 0 0 0 0 -2.3853 3.6718 -1.6881 H 0 0 0 0 0 0 -2.3409 5.7752 -0.3170 H 0 0 0 0 0 0 -0.6192 5.9425 -0.6589 H 0 0 0 0 0 0 -2.2158 7.9716 -3.1844 H 0 0 0 0 0 0 -2.7739 7.8553 -1.5155 H 0 0 0 0 0 0 -1.0430 8.0128 -1.8681 H 0 0 0 0 0 0 2.0476 1.6756 1.7328 H 0 0 0 0 0 0 4.1622 2.9490 1.4120 H 0 0 0 0 0 0 4.7234 3.8813 -0.8293 H 0 0 0 0 0 0 3.1778 3.5141 -2.7493 H 0 0 0 0 0 0 -3.3771 -1.3403 3.0244 H 0 0 0 0 0 0 -4.5085 -0.0268 3.3400 H 0 0 0 0 0 0 -5.0783 -1.5391 2.6390 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 12 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 16 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02491945 > 4_R_16_6_3_5 > -3.12331 > 6.05423e-05 > 1 > 4_R_16_6_3_5 > 4_R_16_6_3_5 > ZINC02491945-755 $$$$ ZINC02502014 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.9619 15.9195 0.6014 C 0 0 0 0 0 0 -1.7005 15.0601 0.3973 C 0 0 2 0 0 0 -1.7816 14.1809 1.0384 H 0 0 0 0 0 0 -0.4852 15.8874 0.8738 C 0 0 0 0 0 0 0.8443 15.1779 0.6380 C 0 0 0 0 0 0 0.9667 14.8966 -0.8542 C 0 0 0 0 0 0 -0.1941 14.0178 -1.3345 C 0 0 0 0 0 0 -1.5292 14.5817 -1.0141 N 0 0 1 0 0 0 -2.8545 13.8188 -1.8701 S 0 0 0 0 0 0 -2.3614 13.4488 -3.2055 O 0 0 0 0 0 0 -4.0577 14.6529 -1.7435 O 0 0 0 0 0 0 -3.1071 12.3060 -0.9396 C 0 0 0 0 0 0 -4.0562 12.2672 0.0987 C 0 0 0 0 0 0 -4.2423 11.0801 0.8345 C 0 0 0 0 0 0 -3.4782 9.9251 0.5329 C 0 0 0 0 0 0 -2.5464 9.9706 -0.5277 C 0 0 0 0 0 0 -2.3576 11.1587 -1.2612 C 0 0 0 0 0 0 -3.6236 8.6905 1.2191 N 0 0 0 0 0 0 -4.1378 8.4377 2.4356 C 0 0 0 0 0 0 -4.5738 9.2995 3.1972 O 0 0 0 0 0 0 -4.1275 6.9651 2.8713 C 0 0 1 0 0 0 -3.3869 6.8604 3.6658 H 0 0 0 0 0 0 -5.5068 6.5065 3.3848 C 0 0 0 0 0 0 -5.4247 5.1599 3.8424 O 0 0 0 0 0 0 -4.7597 4.3068 2.9928 C 0 0 0 0 0 0 -4.9075 2.9181 3.1719 C 0 0 0 0 0 0 -4.2528 2.0170 2.3098 C 0 0 0 0 0 0 -3.4446 2.5041 1.2645 C 0 0 0 0 0 0 -3.2833 3.8921 1.0873 C 0 0 0 0 0 0 -3.9263 4.7978 1.9534 C 0 0 0 0 0 0 -3.7365 6.1471 1.7634 O 0 0 0 0 0 0 -3.8736 15.3261 0.5885 H 0 0 0 0 0 0 -2.9479 16.4190 1.5704 H 0 0 0 0 0 0 -3.0461 16.6922 -0.1640 H 0 0 0 0 0 0 -0.5852 16.1153 1.9360 H 0 0 0 0 0 0 -0.4741 16.8495 0.3585 H 0 0 0 0 0 0 0.8883 14.2495 1.2086 H 0 0 0 0 0 0 1.6720 15.8023 0.9754 H 0 0 0 0 0 0 1.9164 14.4038 -1.0656 H 0 0 0 0 0 0 0.9746 15.8334 -1.4137 H 0 0 0 0 0 0 -0.1153 13.0238 -0.8938 H 0 0 0 0 0 0 -0.0982 13.8883 -2.4130 H 0 0 0 0 0 0 -4.6421 13.1462 0.3220 H 0 0 0 0 0 0 -4.9854 11.0770 1.6182 H 0 0 0 0 0 0 -1.9643 9.0977 -0.7858 H 0 0 0 0 0 0 -1.6452 11.1994 -2.0724 H 0 0 0 0 0 0 -3.2646 7.8640 0.7616 H 0 0 0 0 0 0 -6.2612 6.5820 2.6000 H 0 0 0 0 0 0 -5.8414 7.1314 4.2138 H 0 0 0 0 0 0 -5.5334 2.5455 3.9695 H 0 0 0 0 0 0 -4.3749 0.9525 2.4493 H 0 0 0 0 0 0 -2.9454 1.8131 0.6006 H 0 0 0 0 0 0 -2.6574 4.2625 0.2892 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 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 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC02502014 > 2_R_8_4_1_3 > 21_R_31_19_23_22 > 18.9424 > 6.91235e-05 > 1 > 2_R_8_4_1_3 > 8_R_9_2_7 > 21_R_31_19_23_22 > 2_R_8_4_1_3 > 8_R_9_2_7 > 21_R_31_19_23_22 > ZINC02502014-756 $$$$ ZINC02507795 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.1487 -6.0433 -0.3637 C 0 0 0 0 0 0 -0.6531 -6.6769 0.8345 C 0 0 0 0 0 0 0.0742 -5.9493 1.6977 C 0 0 0 0 0 0 0.3734 -4.5812 1.4748 N 0 0 0 0 0 0 -0.1048 -3.9295 0.2951 C 0 0 0 0 0 0 -0.8887 -4.7458 -0.6167 C 0 0 0 0 0 0 0.1598 -2.6816 0.0737 N 0 0 0 0 0 0 0.9126 -1.9404 0.9770 C 0 0 0 0 0 0 1.3976 -2.4959 2.1150 C 0 0 0 0 0 0 1.1185 -3.9091 2.4082 C 0 0 0 0 0 0 1.5329 -4.4494 3.4408 O 0 0 0 0 0 0 2.1355 -1.7425 3.1193 C 0 0 0 0 0 0 1.6093 -0.7407 3.8560 C 0 0 0 0 0 0 0.2360 -0.3648 3.7396 C 0 0 0 0 0 0 -0.8752 -0.0353 3.7188 N 0 0 0 0 0 0 2.4493 -0.0123 4.8045 C 0 0 0 0 0 0 3.6605 -0.1904 4.9356 O 0 0 0 0 0 0 1.7967 0.9066 5.5390 N 0 0 0 0 0 0 2.4140 1.7743 6.5359 C 0 0 0 0 0 0 2.4792 1.0644 7.9035 C 0 0 0 0 0 0 3.0502 1.9891 8.9906 C 0 0 0 0 0 0 2.2521 3.2988 9.0876 C 0 0 0 0 0 0 2.1913 4.0106 7.7269 C 0 0 0 0 0 0 1.6159 3.0882 6.6401 C 0 0 0 0 0 0 1.1277 -0.6355 0.5367 N 0 0 0 0 0 0 0.0678 0.1840 -0.0543 C 0 0 0 0 0 0 0.0692 1.6108 0.5212 C 0 0 0 0 0 0 1.4507 2.2658 0.3794 C 0 0 0 0 0 0 2.5258 1.3653 1.0035 C 0 0 0 0 0 0 2.4641 -0.0520 0.4091 C 0 0 0 0 0 0 -1.7358 -6.6172 -1.0662 H 0 0 0 0 0 0 -0.8633 -7.7188 1.0348 H 0 0 0 0 0 0 0.4667 -6.3811 2.6088 H 0 0 0 0 0 0 -1.2832 -4.3205 -1.5273 H 0 0 0 0 0 0 3.1733 -2.0085 3.2625 H 0 0 0 0 0 0 0.8018 1.0193 5.4057 H 0 0 0 0 0 0 3.4307 2.0202 6.2194 H 0 0 0 0 0 0 1.4836 0.7308 8.1996 H 0 0 0 0 0 0 3.0959 0.1671 7.8298 H 0 0 0 0 0 0 4.0945 2.2119 8.7665 H 0 0 0 0 0 0 3.0456 1.4771 9.9536 H 0 0 0 0 0 0 2.7041 3.9557 9.8320 H 0 0 0 0 0 0 1.2407 3.0876 9.4381 H 0 0 0 0 0 0 3.1924 4.3349 7.4387 H 0 0 0 0 0 0 1.5863 4.9146 7.8065 H 0 0 0 0 0 0 1.6225 3.6079 5.6808 H 0 0 0 0 0 0 0.5708 2.8746 6.8699 H 0 0 0 0 0 0 -0.9056 -0.2746 0.1270 H 0 0 0 0 0 0 0.2039 0.2091 -1.1361 H 0 0 0 0 0 0 -0.6863 2.2138 0.0168 H 0 0 0 0 0 0 -0.2173 1.5817 1.5721 H 0 0 0 0 0 0 1.6734 2.4255 -0.6763 H 0 0 0 0 0 0 1.4554 3.2475 0.8537 H 0 0 0 0 0 0 2.3877 1.3237 2.0828 H 0 0 0 0 0 0 3.5151 1.7933 0.8388 H 0 0 0 0 0 0 3.2118 -0.6899 0.8809 H 0 0 0 0 0 0 2.7229 -0.0199 -0.6501 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 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 9 12 1 0 0 0 10 11 2 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 3 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 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC02507795 > 43.0501 > 5.09831e-05 > 1 > ZINC02507795-757 $$$$ ZINC02511874 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.0106 4.4605 -0.5857 C 0 0 0 0 0 0 0.8202 3.5462 -0.5884 C 0 0 0 0 0 0 0.8345 2.1195 -0.7412 C 0 0 0 0 0 0 1.8095 1.1119 -0.9253 C 0 0 0 0 0 0 1.4364 -0.2462 -1.0402 C 0 0 0 0 0 0 0.0786 -0.6249 -0.9731 C 0 0 0 0 0 0 -0.9131 0.3585 -0.7900 C 0 0 0 0 0 0 -0.5157 1.7006 -0.6788 C 0 0 0 0 0 0 -1.3258 2.7981 -0.4972 O 0 0 0 0 0 0 -0.5073 3.9079 -0.4457 C 0 0 0 0 0 0 -1.1583 5.2260 -0.2536 C 0 0 0 0 0 0 -0.4934 6.2573 -0.1669 O 0 0 0 0 0 0 -2.4971 5.1721 -0.1702 N 0 0 0 0 0 0 -3.4364 6.2186 0.0231 C 0 0 0 0 0 0 -3.1668 7.5735 -0.2943 C 0 0 0 0 0 0 -4.1516 8.5599 -0.0892 C 0 0 0 0 0 0 -5.4055 8.1976 0.4363 C 0 0 0 0 0 0 -5.6934 6.8518 0.7310 C 0 0 0 0 0 0 -4.7099 5.8647 0.5216 C 0 0 0 0 0 0 -6.6509 9.4555 0.7156 S 0 0 0 0 0 0 -6.3748 10.5882 -0.1801 O 0 0 0 0 0 0 -7.9705 8.8069 0.7191 O 0 0 0 0 0 0 -6.3318 9.9869 2.3363 N 0 0 1 0 0 0 -6.7656 9.1609 3.4794 C 0 0 0 0 0 0 -5.5846 8.3923 4.0968 C 0 0 0 0 0 0 -4.4323 9.3384 4.4540 C 0 0 0 0 0 0 -3.9937 10.1256 3.2093 C 0 0 1 0 0 0 -3.6275 9.4102 2.4734 H 0 0 0 0 0 0 -5.1917 10.8858 2.6014 C 0 0 0 0 0 0 -2.8335 11.0774 3.5278 C 0 0 0 0 0 0 1.9422 5.1991 -1.3852 H 0 0 0 0 0 0 2.0872 5.0051 0.3560 H 0 0 0 0 0 0 2.9423 3.9121 -0.7245 H 0 0 0 0 0 0 2.8508 1.3911 -0.9784 H 0 0 0 0 0 0 2.1973 -1.0022 -1.1812 H 0 0 0 0 0 0 -0.1984 -1.6668 -1.0626 H 0 0 0 0 0 0 -1.9576 0.0937 -0.7363 H 0 0 0 0 0 0 -2.8497 4.2267 -0.2004 H 0 0 0 0 0 0 -2.2151 7.8790 -0.7042 H 0 0 0 0 0 0 -3.9520 9.5946 -0.3276 H 0 0 0 0 0 0 -6.6671 6.5888 1.1182 H 0 0 0 0 0 0 -4.9428 4.8358 0.7553 H 0 0 0 0 0 0 -7.2125 9.8167 4.2275 H 0 0 0 0 0 0 -7.5535 8.4723 3.1719 H 0 0 0 0 0 0 -5.2307 7.6295 3.4037 H 0 0 0 0 0 0 -5.9181 7.8608 4.9888 H 0 0 0 0 0 0 -3.5952 8.7668 4.8562 H 0 0 0 0 0 0 -4.7500 10.0258 5.2393 H 0 0 0 0 0 0 -4.8973 11.3950 1.6827 H 0 0 0 0 0 0 -5.5249 11.6677 3.2848 H 0 0 0 0 0 0 -3.1223 11.8249 4.2674 H 0 0 0 0 0 0 -1.9746 10.5333 3.9218 H 0 0 0 0 0 0 -2.5030 11.6059 2.6329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02511874 > 27_S_29_26_30_28 > 7.99715 > 6.73694e-05 > 1 > 23_S_20_29_24 > 27_S_29_26_30_28 > 23_S_20_29_24 > 27_S_29_26_30_28 > ZINC02511874-758 $$$$ ZINC02594530 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.0225 7.2443 0.1361 C 0 0 0 0 0 0 -8.7513 5.8566 0.0022 O 0 0 0 0 0 0 -7.4441 5.4357 0.1134 C 0 0 0 0 0 0 -6.3484 6.2984 0.3558 C 0 0 0 0 0 0 -5.0458 5.7778 0.4540 C 0 0 0 0 0 0 -4.8180 4.3945 0.3028 C 0 0 0 0 0 0 -5.8998 3.5172 0.0773 C 0 0 0 0 0 0 -7.2078 4.0530 -0.0206 C 0 0 0 0 0 0 -5.6031 2.1706 -0.0272 O 0 0 0 0 0 0 -6.6674 1.2724 -0.3048 C 0 0 0 0 0 0 -3.5922 3.8490 0.4014 N 0 0 0 0 0 0 -2.3456 4.1612 -0.0100 C 0 0 0 0 0 0 -1.3006 3.2189 0.0583 C 0 0 0 0 0 0 -1.4632 1.9047 0.5590 C 0 0 0 0 0 0 -0.3639 1.0256 0.5929 C 0 0 0 0 0 0 0.8933 1.4552 0.1310 C 0 0 0 0 0 0 1.0475 2.7646 -0.3624 C 0 0 0 0 0 0 -0.0391 3.6609 -0.4053 C 0 0 0 0 0 0 0.1380 4.9038 -0.8779 N 0 0 0 0 0 0 -0.9165 5.7053 -0.9006 C 0 0 0 0 0 0 -2.1383 5.3952 -0.4903 N 0 0 0 0 0 0 -0.7213 6.9926 -1.3925 N 0 0 0 0 0 0 -1.7740 8.0078 -1.4230 C 0 0 0 0 0 0 -1.6517 8.9386 -0.2024 C 0 0 0 0 0 0 -0.3000 9.5315 -0.1256 N 0 0 0 0 0 0 0.8045 8.5566 -0.2512 C 0 0 0 0 0 0 0.5929 7.6306 -1.4652 C 0 0 0 0 0 0 -0.0562 11.1632 -0.6258 S 0 0 0 0 0 0 -1.2213 11.9425 -0.1900 O 0 0 0 0 0 0 1.3015 11.5536 -0.2276 O 0 0 0 0 0 0 -0.0968 11.0736 -2.4381 C 0 0 0 0 0 0 -8.7335 7.6140 1.1209 H 0 0 0 0 0 0 -8.5131 7.8264 -0.6331 H 0 0 0 0 0 0 -10.0931 7.4143 0.0222 H 0 0 0 0 0 0 -6.4773 7.3630 0.4734 H 0 0 0 0 0 0 -4.2222 6.4488 0.6477 H 0 0 0 0 0 0 -8.0621 3.4188 -0.1962 H 0 0 0 0 0 0 -7.4109 1.2765 0.4934 H 0 0 0 0 0 0 -7.1525 1.5092 -1.2528 H 0 0 0 0 0 0 -6.2729 0.2593 -0.3814 H 0 0 0 0 0 0 -3.7017 2.8545 0.5218 H 0 0 0 0 0 0 -2.4191 1.5604 0.9238 H 0 0 0 0 0 0 -0.4840 0.0204 0.9760 H 0 0 0 0 0 0 1.7388 0.7827 0.1567 H 0 0 0 0 0 0 2.0088 3.1026 -0.7168 H 0 0 0 0 0 0 -1.6900 8.5741 -2.3489 H 0 0 0 0 0 0 -2.7670 7.5576 -1.4512 H 0 0 0 0 0 0 -1.8397 8.3750 0.7123 H 0 0 0 0 0 0 -2.4088 9.7225 -0.2401 H 0 0 0 0 0 0 0.8503 7.9628 0.6624 H 0 0 0 0 0 0 1.7610 9.0750 -0.3265 H 0 0 0 0 0 0 1.3982 6.8970 -1.5112 H 0 0 0 0 0 0 0.6608 8.1922 -2.3954 H 0 0 0 0 0 0 -1.0682 10.7113 -2.7595 H 0 0 0 0 0 0 0.0576 12.0811 -2.8188 H 0 0 0 0 0 0 0.7055 10.4299 -2.7850 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 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02594530 > -161.314 > 4.83622e-05 > 1 > ZINC02594530-759 $$$$ ZINC02613692 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.5735 -5.6154 0.6575 C 0 0 0 0 0 0 -3.1432 -4.1359 0.5993 C 0 0 0 0 0 0 -2.8491 -3.6497 2.0331 C 0 0 0 0 0 0 -1.9316 -3.8844 -0.3585 C 0 0 1 0 0 0 -1.1063 -4.4830 0.0311 H 0 0 0 0 0 0 -2.1886 -4.3494 -1.8028 C 0 0 0 0 0 0 -2.6732 -3.6429 -2.6870 O 0 0 0 0 0 0 -1.8337 -5.6371 -1.9610 O 0 0 0 0 0 0 -2.0336 -6.3199 -3.2017 C 0 0 1 0 0 0 -1.8975 -5.6440 -4.0487 H 0 0 0 0 0 0 -0.9527 -7.4099 -3.3011 C 0 0 0 0 0 0 -3.4676 -6.8899 -3.2643 C 0 0 0 0 0 0 -3.6476 -8.1049 -3.3465 O 0 0 0 0 0 0 -4.4593 -5.9865 -3.2320 N 0 0 0 0 0 0 -5.8549 -6.1867 -3.0982 C 0 0 0 0 0 0 -6.5265 -7.3456 -3.5521 C 0 0 0 0 0 0 -7.9198 -7.4601 -3.3934 C 0 0 0 0 0 0 -8.6463 -6.4183 -2.7887 C 0 0 0 0 0 0 -7.9821 -5.2585 -2.3454 C 0 0 0 0 0 0 -6.5793 -5.1317 -2.5007 C 0 0 0 0 0 0 -5.8533 -4.0304 -2.0933 O 0 0 0 0 0 0 -6.5493 -2.9488 -1.4928 C 0 0 0 0 0 0 -1.4734 -2.4813 -0.3955 N 0 0 0 0 0 0 -2.2481 -1.3644 -0.4716 C 0 0 0 0 0 0 -3.4738 -1.2642 -0.4421 O 0 0 0 0 0 0 -1.3189 -0.2152 -0.5995 C 0 0 0 0 0 0 -1.5831 1.1614 -0.6929 C 0 0 0 0 0 0 -0.4643 2.0218 -0.8106 C 0 0 0 0 0 0 0.8569 1.4990 -0.8328 C 0 0 0 0 0 0 1.0870 0.1048 -0.7377 C 0 0 0 0 0 0 -0.0451 -0.7185 -0.6207 C 0 0 0 0 0 0 -0.1537 -2.1921 -0.5074 C 0 0 0 0 0 0 0.7966 -2.9739 -0.5262 O 0 0 0 0 0 0 -2.7426 -6.2640 0.9370 H 0 0 0 0 0 0 -4.3702 -5.7664 1.3867 H 0 0 0 0 0 0 -3.9645 -5.9655 -0.2979 H 0 0 0 0 0 0 -4.0135 -3.5919 0.2308 H 0 0 0 0 0 0 -2.6659 -2.5770 2.0794 H 0 0 0 0 0 0 -3.6926 -3.8488 2.6951 H 0 0 0 0 0 0 -1.9771 -4.1540 2.4511 H 0 0 0 0 0 0 -1.0304 -8.1194 -2.4764 H 0 0 0 0 0 0 -1.0457 -7.9716 -4.2312 H 0 0 0 0 0 0 0.0458 -6.9743 -3.2744 H 0 0 0 0 0 0 -4.1663 -5.0234 -3.1089 H 0 0 0 0 0 0 -5.9898 -8.1529 -4.0279 H 0 0 0 0 0 0 -8.4289 -8.3485 -3.7380 H 0 0 0 0 0 0 -9.7161 -6.5076 -2.6668 H 0 0 0 0 0 0 -8.5724 -4.4796 -1.8885 H 0 0 0 0 0 0 -5.8434 -2.1548 -1.2529 H 0 0 0 0 0 0 -7.2957 -2.5290 -2.1683 H 0 0 0 0 0 0 -7.0308 -3.2537 -0.5629 H 0 0 0 0 0 0 -2.5961 1.5390 -0.6768 H 0 0 0 0 0 0 -0.6175 3.0891 -0.8861 H 0 0 0 0 0 0 1.6965 2.1735 -0.9248 H 0 0 0 0 0 0 2.0841 -0.3129 -0.7548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 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 11 1 0 0 0 9 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 32 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC02613692 > 4_S_23_6_2_5 > 9_S_8_12_11_10 > -7.53884 > 9.70835e-05 > 1 > 4_S_23_6_2_5 > 9_S_8_12_11_10 > 4_S_23_6_2_5 > 9_S_8_12_11_10 > ZINC02613692-760 $$$$ ZINC02615856 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -6.4082 -4.2997 0.4668 C 0 0 0 0 0 0 -5.4473 -3.1767 0.1330 C 0 0 0 0 0 0 -5.8300 -2.1657 -0.7716 C 0 0 0 0 0 0 -4.9393 -1.1197 -1.0802 C 0 0 0 0 0 0 -3.6572 -1.0524 -0.4972 C 0 0 0 0 0 0 -3.2905 -2.0844 0.4165 C 0 0 0 0 0 0 -4.1721 -3.1350 0.7310 C 0 0 0 0 0 0 -1.6565 -1.7964 1.0099 S 0 0 0 0 0 0 -1.6074 -0.3333 0.0220 C 0 0 0 0 0 0 -2.6904 -0.0790 -0.7235 N 0 0 0 0 0 0 -0.4434 0.4726 0.0024 N 0 0 0 0 0 0 -0.2825 1.7267 -0.4494 C 0 0 0 0 0 0 -1.1819 2.4797 -0.8162 O 0 0 0 0 0 0 1.1267 2.2346 -0.3652 C 0 0 0 0 0 0 2.2281 1.4037 -0.6856 C 0 0 0 0 0 0 3.5440 1.9080 -0.6263 C 0 0 0 0 0 0 3.7686 3.2494 -0.2582 C 0 0 0 0 0 0 2.6733 4.0810 0.0449 C 0 0 0 0 0 0 1.3594 3.5802 -0.0060 C 0 0 0 0 0 0 2.9472 5.7942 0.4928 S 0 0 0 0 0 0 1.9304 6.1821 1.4812 O 0 0 0 0 0 0 4.3794 5.9847 0.7680 O 0 0 0 0 0 0 2.5849 6.6266 -0.9809 N 0 0 0 0 0 0 3.5905 6.6663 -2.0551 C 0 0 0 0 0 0 4.1125 8.0977 -2.2536 C 0 0 0 0 0 0 3.1971 8.9788 -3.1163 C 0 0 0 0 0 0 1.7771 9.1498 -2.5561 C 0 0 0 0 0 0 0.9741 7.8384 -2.5399 C 0 0 0 0 0 0 1.1825 6.9886 -1.2711 C 0 0 0 0 0 0 -7.0116 -4.0340 1.3354 H 0 0 0 0 0 0 -7.0807 -4.4997 -0.3682 H 0 0 0 0 0 0 -5.8709 -5.2218 0.6905 H 0 0 0 0 0 0 -6.8079 -2.1870 -1.2323 H 0 0 0 0 0 0 -5.2302 -0.3443 -1.7720 H 0 0 0 0 0 0 -3.8640 -3.8990 1.4293 H 0 0 0 0 0 0 0.3785 0.0598 0.4096 H 0 0 0 0 0 0 2.0735 0.3800 -0.9968 H 0 0 0 0 0 0 4.3816 1.2704 -0.8717 H 0 0 0 0 0 0 4.7717 3.6488 -0.2121 H 0 0 0 0 0 0 0.5333 4.2362 0.2320 H 0 0 0 0 0 0 4.4292 6.0282 -1.7739 H 0 0 0 0 0 0 3.1945 6.2386 -2.9761 H 0 0 0 0 0 0 5.0885 8.0475 -2.7376 H 0 0 0 0 0 0 4.2884 8.5666 -1.2839 H 0 0 0 0 0 0 3.1451 8.5722 -4.1270 H 0 0 0 0 0 0 3.6564 9.9631 -3.2153 H 0 0 0 0 0 0 1.2517 9.8698 -3.1845 H 0 0 0 0 0 0 1.8086 9.5892 -1.5578 H 0 0 0 0 0 0 1.1658 7.2553 -3.4409 H 0 0 0 0 0 0 -0.0864 8.0893 -2.5872 H 0 0 0 0 0 0 0.5937 6.0747 -1.3516 H 0 0 0 0 0 0 0.7841 7.5277 -0.4100 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 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 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 29 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 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02615856 > -6.0036 > 5.95371e-05 > 1 > ZINC02615856-761 $$$$ ZINC02615938 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 11.3369 9.1550 -5.9746 C 0 0 0 0 0 0 11.4508 8.2907 -4.7148 C 0 0 0 0 0 0 10.0937 7.9986 -4.1042 C 0 0 0 0 0 0 9.6136 8.7813 -3.0341 C 0 0 0 0 0 0 8.3517 8.5107 -2.4705 C 0 0 0 0 0 0 7.5417 7.4629 -2.9549 C 0 0 0 0 0 0 8.0446 6.6850 -4.0392 C 0 0 0 0 0 0 9.3040 6.9467 -4.6097 C 0 0 0 0 0 0 6.8685 5.4476 -4.4743 S 0 0 0 0 0 0 5.8229 6.0548 -3.1864 C 0 0 0 0 0 0 6.2841 7.1000 -2.4877 N 0 0 0 0 0 0 4.5612 5.4492 -2.9562 N 0 0 0 0 0 0 3.6658 5.6702 -1.9783 C 0 0 0 0 0 0 3.8008 6.4661 -1.0523 O 0 0 0 0 0 0 2.3863 4.8417 -2.0456 C 0 0 0 0 0 0 2.2031 3.9849 -0.7785 C 0 0 0 0 0 0 0.8742 3.2400 -0.7743 C 0 0 0 0 0 0 0.8424 2.1135 -1.4196 N 0 0 0 0 0 0 -0.3459 1.3856 -1.4173 C 0 0 0 0 0 0 -0.4958 0.3569 -2.0755 O 0 0 0 0 0 0 -1.4774 1.8634 -0.5345 C 0 0 0 0 0 0 -2.6405 1.0811 -0.3564 C 0 0 0 0 0 0 -3.6731 1.5285 0.4879 C 0 0 0 0 0 0 -3.5433 2.7552 1.1630 C 0 0 0 0 0 0 -2.3871 3.5401 0.9895 C 0 0 0 0 0 0 -1.3448 3.1099 0.1289 C 0 0 0 0 0 0 -0.2048 3.8238 -0.0809 N 0 0 0 0 0 0 -0.1545 5.2225 0.3617 C 0 0 0 0 0 0 12.3205 9.3575 -6.3987 H 0 0 0 0 0 0 10.7391 8.6606 -6.7407 H 0 0 0 0 0 0 10.8666 10.1132 -5.7516 H 0 0 0 0 0 0 12.0826 8.7900 -3.9786 H 0 0 0 0 0 0 11.9481 7.3492 -4.9521 H 0 0 0 0 0 0 10.2100 9.5934 -2.6425 H 0 0 0 0 0 0 7.9816 9.1075 -1.6513 H 0 0 0 0 0 0 9.6553 6.3414 -5.4319 H 0 0 0 0 0 0 4.3112 4.7320 -3.6166 H 0 0 0 0 0 0 2.3863 4.2019 -2.9291 H 0 0 0 0 0 0 1.5525 5.5326 -2.1697 H 0 0 0 0 0 0 2.3281 4.5720 0.1319 H 0 0 0 0 0 0 3.0076 3.2490 -0.7340 H 0 0 0 0 0 0 -2.7429 0.1314 -0.8623 H 0 0 0 0 0 0 -4.5602 0.9261 0.6233 H 0 0 0 0 0 0 -4.3312 3.0942 1.8199 H 0 0 0 0 0 0 -2.3203 4.4671 1.5382 H 0 0 0 0 0 0 -1.1138 5.7170 0.2088 H 0 0 0 0 0 0 0.0944 5.2730 1.4221 H 0 0 0 0 0 0 0.5667 5.8309 -0.1808 H 0 0 0 0 0 0 1 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 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 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 27 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 26 2 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 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02615938 > -18.7076 > 0.000136716 > 1 > ZINC02615938-762 $$$$ ZINC02616428 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.7171 6.0429 4.8813 C 0 0 0 0 0 0 -0.0091 5.7809 3.6779 O 0 0 0 0 0 0 1.0241 4.8671 3.7049 C 0 0 0 0 0 0 1.4709 4.2292 4.8898 C 0 0 0 0 0 0 2.5399 3.3139 4.8529 C 0 0 0 0 0 0 3.1730 3.0170 3.6331 C 0 0 0 0 0 0 2.7372 3.6391 2.4495 C 0 0 0 0 0 0 1.6729 4.5667 2.4813 C 0 0 0 0 0 0 1.2436 5.1811 1.2823 N 0 0 0 0 0 0 -0.0051 5.2052 0.8056 C 0 0 0 0 0 0 -0.1032 5.8789 -0.3423 N 0 0 0 0 0 0 1.1853 6.3350 -0.6084 N 0 0 0 0 0 0 1.9536 5.8985 0.3973 C 0 0 0 0 0 0 3.6788 6.2352 0.5364 S 0 0 0 0 0 0 3.5506 8.0520 0.6008 C 0 0 0 0 0 0 2.9203 8.5733 1.8933 C 0 0 0 0 0 0 2.2732 9.6158 1.8698 O 0 0 0 0 0 0 3.1657 7.8460 2.9978 N 0 0 0 0 0 0 2.6979 8.0096 4.3286 C 0 0 0 0 0 0 3.2722 7.1815 5.3139 C 0 0 0 0 0 0 2.8354 7.2485 6.6498 C 0 0 0 0 0 0 1.8136 8.1448 7.0311 C 0 0 0 0 0 0 1.2484 8.9835 6.0444 C 0 0 0 0 0 0 1.6790 8.9147 4.7061 C 0 0 0 0 0 0 1.3776 8.1753 8.3122 N 0 0 0 0 0 0 0.7364 9.3329 8.9381 C 0 0 0 0 0 0 -0.7684 9.0741 9.1464 C 0 0 0 0 0 0 -0.9455 7.9003 9.9361 O 0 0 0 0 0 0 -0.3691 6.7510 9.3210 C 0 0 0 0 0 0 1.1425 6.9669 9.1042 C 0 0 0 0 0 0 -0.0640 6.4448 5.6553 H 0 0 0 0 0 0 -1.4903 6.7865 4.6887 H 0 0 0 0 0 0 -1.2075 5.1442 5.2572 H 0 0 0 0 0 0 1.0136 4.4311 5.8461 H 0 0 0 0 0 0 2.8718 2.8354 5.7634 H 0 0 0 0 0 0 3.9894 2.3092 3.6033 H 0 0 0 0 0 0 3.2240 3.3997 1.5146 H 0 0 0 0 0 0 -0.8458 4.7315 1.2916 H 0 0 0 0 0 0 4.5478 8.4808 0.5068 H 0 0 0 0 0 0 2.9738 8.4092 -0.2536 H 0 0 0 0 0 0 3.7647 7.0505 2.8362 H 0 0 0 0 0 0 4.0503 6.4789 5.0547 H 0 0 0 0 0 0 3.3043 6.6088 7.3816 H 0 0 0 0 0 0 0.4529 9.6708 6.2868 H 0 0 0 0 0 0 1.1950 9.5573 3.9869 H 0 0 0 0 0 0 1.2094 9.5121 9.9046 H 0 0 0 0 0 0 0.8953 10.2430 8.3593 H 0 0 0 0 0 0 -1.2809 8.9647 8.1893 H 0 0 0 0 0 0 -1.2280 9.9189 9.6596 H 0 0 0 0 0 0 -0.8689 6.5460 8.3728 H 0 0 0 0 0 0 -0.5368 5.8854 9.9621 H 0 0 0 0 0 0 1.5619 6.0817 8.6270 H 0 0 0 0 0 0 1.6449 7.0689 10.0672 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 37 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 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 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 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02616428 > 17.1204 > 0.000105721 > 1 > ZINC02616428-763 $$$$ ZINC02616521 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1705 1.0990 0.0781 C 0 0 0 0 0 0 3.0207 0.9848 -1.4496 C 0 0 0 0 0 0 4.1822 0.1796 -2.0487 C 0 0 0 0 0 0 1.6670 0.3756 -1.8619 C 0 0 0 0 0 0 0.5545 1.1604 -1.3480 N 0 0 0 0 0 0 -0.7298 0.8857 -1.5966 C 0 0 0 0 0 0 -1.0933 -0.0750 -2.2706 O 0 0 0 0 0 0 -1.7268 1.7868 -0.9283 C 0 0 0 0 0 0 -1.4646 3.1608 -0.7311 C 0 0 0 0 0 0 -2.4361 3.9872 -0.1335 C 0 0 0 0 0 0 -3.6885 3.4691 0.2567 C 0 0 0 0 0 0 -3.9663 2.0937 0.0391 C 0 0 0 0 0 0 -2.9774 1.2676 -0.5358 C 0 0 0 0 0 0 -5.5359 1.2877 0.4426 S 0 0 0 0 0 0 -5.2430 -0.1158 0.7714 O 0 0 0 0 0 0 -6.3231 2.1012 1.3793 O 0 0 0 0 0 0 -6.3968 1.2633 -1.0620 N 0 0 1 0 0 0 -7.1200 2.4551 -1.5287 C 0 0 0 0 0 0 -6.1965 3.3859 -2.3395 C 0 0 0 0 0 0 -5.2136 2.6541 -3.2448 C 0 0 0 0 0 0 -4.4285 3.3904 -4.1560 C 0 0 0 0 0 0 -3.4716 2.7373 -4.9561 C 0 0 0 0 0 0 -3.2944 1.3453 -4.8471 C 0 0 0 0 0 0 -4.0786 0.6039 -3.9434 C 0 0 0 0 0 0 -5.0373 1.2524 -3.1386 C 0 0 0 0 0 0 -5.8772 0.4427 -2.1619 C 0 0 0 0 0 0 -4.8156 4.5809 0.9517 Cl 0 0 0 0 0 0 4.1433 1.5125 0.3465 H 0 0 0 0 0 0 2.4150 1.7503 0.5170 H 0 0 0 0 0 0 3.0847 0.1228 0.5572 H 0 0 0 0 0 0 3.0785 1.9919 -1.8665 H 0 0 0 0 0 0 4.1107 0.1329 -3.1360 H 0 0 0 0 0 0 5.1443 0.6314 -1.8049 H 0 0 0 0 0 0 4.1921 -0.8445 -1.6736 H 0 0 0 0 0 0 1.5814 -0.6489 -1.4938 H 0 0 0 0 0 0 1.5923 0.3236 -2.9501 H 0 0 0 0 0 0 0.7628 1.9296 -0.7334 H 0 0 0 0 0 0 -0.5282 3.5957 -1.0497 H 0 0 0 0 0 0 -2.2281 5.0371 0.0143 H 0 0 0 0 0 0 -3.1948 0.2217 -0.7000 H 0 0 0 0 0 0 -7.9429 2.1232 -2.1626 H 0 0 0 0 0 0 -7.5733 2.9833 -0.6886 H 0 0 0 0 0 0 -5.6243 4.0213 -1.6676 H 0 0 0 0 0 0 -6.8034 4.0621 -2.9426 H 0 0 0 0 0 0 -4.5494 4.4611 -4.2366 H 0 0 0 0 0 0 -2.8682 3.3046 -5.6497 H 0 0 0 0 0 0 -2.5531 0.8431 -5.4518 H 0 0 0 0 0 0 -3.9275 -0.4631 -3.8605 H 0 0 0 0 0 0 -5.2995 -0.3933 -1.7655 H 0 0 0 0 0 0 -6.7150 0.0050 -2.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 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 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02616521 > -5.61064 > 6.98366e-05 > 1 > 17_S_14_26_18 > 17_S_14_26_18 > ZINC02616521-764 $$$$ ZINC02616918 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9524 -7.3342 -1.7173 C 0 0 0 0 0 0 4.5281 -7.0029 -0.3681 C 0 0 0 0 0 0 5.1099 -5.7984 0.1298 C 0 0 0 0 0 0 5.4605 -6.0648 1.4287 C 0 0 0 0 0 0 5.0601 -7.3737 1.6678 N 0 0 0 0 0 0 4.5207 -7.9404 0.5637 N 0 0 0 0 0 0 5.1632 -8.1419 2.8524 C 0 0 0 0 0 0 5.6841 -9.4525 2.7970 C 0 0 0 0 0 0 5.7896 -10.2250 3.9706 C 0 0 0 0 0 0 5.3674 -9.6925 5.2043 C 0 0 0 0 0 0 4.8339 -8.3902 5.2632 C 0 0 0 0 0 0 4.7287 -7.6177 4.0895 C 0 0 0 0 0 0 6.1426 -5.2197 2.4637 C 0 0 0 0 0 0 5.3032 -4.5119 -0.5878 C 0 0 0 0 0 0 5.7257 -3.4839 -0.0530 O 0 0 0 0 0 0 4.9602 -4.5758 -1.8877 O 0 0 0 0 0 0 5.0512 -3.4336 -2.7402 C 0 0 0 0 0 0 3.8636 -2.4826 -2.5255 C 0 0 0 0 0 0 2.9676 -2.4443 -3.3658 O 0 0 0 0 0 0 3.8879 -1.7421 -1.4033 N 0 0 0 0 0 0 2.9443 -0.7975 -0.9178 C 0 0 0 0 0 0 1.9898 -0.1484 -1.7372 C 0 0 0 0 0 0 1.0947 0.7852 -1.1806 C 0 0 0 0 0 0 1.1421 1.0868 0.1925 C 0 0 0 0 0 0 2.1183 0.4659 1.0135 C 0 0 0 0 0 0 3.0038 -0.4752 0.4549 C 0 0 0 0 0 0 2.2159 0.7575 2.3554 O 0 0 0 0 0 0 1.5361 1.9444 2.7503 C 0 0 0 0 0 0 0.1316 1.9643 2.1270 C 0 0 0 0 0 0 0.2429 1.9915 0.7085 O 0 0 0 0 0 0 4.7132 -7.2678 -2.4945 H 0 0 0 0 0 0 3.5452 -8.3456 -1.7424 H 0 0 0 0 0 0 3.1443 -6.6505 -1.9768 H 0 0 0 0 0 0 6.0002 -9.8615 1.8481 H 0 0 0 0 0 0 6.1900 -11.2271 3.9210 H 0 0 0 0 0 0 5.4449 -10.2867 6.1036 H 0 0 0 0 0 0 4.4988 -7.9862 6.2074 H 0 0 0 0 0 0 4.3030 -6.6266 4.1375 H 0 0 0 0 0 0 5.4195 -4.6020 2.9956 H 0 0 0 0 0 0 6.6752 -5.8293 3.1933 H 0 0 0 0 0 0 6.8812 -4.5597 2.0101 H 0 0 0 0 0 0 5.0426 -3.7807 -3.7738 H 0 0 0 0 0 0 5.9945 -2.9017 -2.6024 H 0 0 0 0 0 0 4.6473 -1.9724 -0.7727 H 0 0 0 0 0 0 1.9247 -0.3480 -2.7963 H 0 0 0 0 0 0 0.3620 1.2682 -1.8098 H 0 0 0 0 0 0 3.7330 -0.9467 1.0974 H 0 0 0 0 0 0 1.4697 1.9679 3.8381 H 0 0 0 0 0 0 2.1095 2.8198 2.4420 H 0 0 0 0 0 0 -0.4435 1.0907 2.4374 H 0 0 0 0 0 0 -0.4179 2.8467 2.4551 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 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 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02616918 > 0.652653 > 0.000112588 > 1 > ZINC02616918-765 $$$$ ZINC02617220 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.5157 2.1218 3.2798 C 0 0 0 0 0 0 -4.1522 2.0470 1.7868 C 0 0 1 0 0 0 -4.0306 3.0717 1.4288 H 0 0 0 0 0 0 -2.8333 1.2828 1.5345 C 0 0 0 0 0 0 -2.3560 0.5714 2.4173 O 0 0 0 0 0 0 -2.2799 1.4469 0.3209 N 0 0 0 0 0 0 -1.0986 0.8695 -0.2100 C 0 0 0 0 0 0 -1.0256 0.7183 -1.6093 C 0 0 0 0 0 0 0.1254 0.1717 -2.2051 C 0 0 0 0 0 0 1.2177 -0.2182 -1.4070 C 0 0 0 0 0 0 1.1686 -0.0598 -0.0013 C 0 0 0 0 0 0 0.0070 0.4907 0.5874 C 0 0 0 0 0 0 2.3130 -0.4419 0.8741 C 0 0 0 0 0 0 2.3510 -0.2220 2.0832 O 0 0 0 0 0 0 3.4990 -1.1466 0.2244 C 0 0 0 0 0 0 -5.2391 1.4098 1.1109 O 0 0 0 0 0 0 -5.4400 1.5628 -0.2210 C 0 0 0 0 0 0 -4.7126 2.2759 -0.9170 O 0 0 0 0 0 0 -6.6123 0.7731 -0.7259 C 0 0 0 0 0 0 -7.5594 0.2697 0.2022 C 0 0 0 0 0 0 -8.6777 -0.4690 -0.2230 C 0 0 0 0 0 0 -8.8685 -0.7198 -1.5931 C 0 0 0 0 0 0 -7.9381 -0.2300 -2.5261 C 0 0 0 0 0 0 -6.8023 0.5161 -2.1145 C 0 0 0 0 0 0 -5.8660 0.9851 -3.0162 O 0 0 0 0 0 0 -6.0794 0.7778 -4.4053 C 0 0 0 0 0 0 -10.2585 -1.6426 -2.1821 S 0 0 0 0 0 0 -11.1808 -2.2707 -0.7519 C 0 0 0 0 0 0 -3.7135 2.5841 3.8561 H 0 0 0 0 0 0 -5.4190 2.7112 3.4346 H 0 0 0 0 0 0 -4.6894 1.1280 3.6947 H 0 0 0 0 0 0 -2.8592 1.9591 -0.3349 H 0 0 0 0 0 0 -1.8563 1.0122 -2.2358 H 0 0 0 0 0 0 0.1699 0.0527 -3.2780 H 0 0 0 0 0 0 2.0884 -0.6307 -1.8948 H 0 0 0 0 0 0 -0.0216 0.6224 1.6603 H 0 0 0 0 0 0 3.9920 -0.4831 -0.4852 H 0 0 0 0 0 0 4.2237 -1.4360 0.9852 H 0 0 0 0 0 0 3.1687 -2.0458 -0.2945 H 0 0 0 0 0 0 -7.4466 0.4491 1.2616 H 0 0 0 0 0 0 -9.3762 -0.8307 0.5149 H 0 0 0 0 0 0 -8.1226 -0.4514 -3.5655 H 0 0 0 0 0 0 -7.0102 1.2376 -4.7402 H 0 0 0 0 0 0 -5.2658 1.2393 -4.9647 H 0 0 0 0 0 0 -6.0874 -0.2842 -4.6539 H 0 0 0 0 0 0 -10.5415 -2.8935 -0.1259 H 0 0 0 0 0 0 -11.5717 -1.4475 -0.1537 H 0 0 0 0 0 0 -12.0223 -2.8757 -1.0893 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 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 37 1 0 0 0 15 38 1 0 0 0 15 39 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 27 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02617220 > 2_S_16_4_1_3 > 8.55495 > 7.88896e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02617220-766 $$$$ ZINC02617636 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3811 -0.3071 1.8258 C 0 0 0 0 0 0 -1.3739 -0.2377 0.2916 C 0 0 0 0 0 0 -0.0945 0.2692 -0.2142 N 0 0 0 0 0 0 0.8937 -0.5830 -0.5968 C 0 0 0 0 0 0 0.8013 -1.8082 -0.5281 O 0 0 0 0 0 0 2.1357 0.0719 -1.1401 C 0 0 0 0 0 0 3.1811 -0.7313 -1.6507 C 0 0 0 0 0 0 4.3319 -0.1409 -2.1999 C 0 0 0 0 0 0 4.4364 1.2584 -2.2513 C 0 0 0 0 0 0 3.4011 2.0652 -1.7421 C 0 0 0 0 0 0 2.2405 1.4913 -1.1557 C 0 0 0 0 0 0 1.0873 2.2672 -0.5890 C 0 0 0 0 0 0 0.0162 1.6474 -0.1921 N 0 0 0 0 0 0 1.1375 3.7647 -0.4379 C 0 0 0 0 0 0 2.1832 4.4107 -0.4699 O 0 0 0 0 0 0 -0.0620 4.3316 -0.1921 N 0 0 0 0 0 0 -0.3866 5.7013 -0.0093 C 0 0 0 0 0 0 0.3787 6.7575 -0.5624 C 0 0 0 0 0 0 -0.0098 8.0967 -0.3612 C 0 0 0 0 0 0 -1.1633 8.3842 0.3919 C 0 0 0 0 0 0 -1.9434 7.3418 0.9272 C 0 0 0 0 0 0 -1.5565 6.0024 0.7221 C 0 0 0 0 0 0 -1.6489 10.0892 0.6625 S 0 0 0 0 0 0 -1.1062 10.9111 -0.4288 O 0 0 0 0 0 0 -3.0797 10.1199 0.9997 O 0 0 0 0 0 0 -0.7838 10.5154 2.0944 N 0 0 0 0 0 0 -1.1911 9.9960 3.4021 C 0 0 0 0 0 0 0.1196 9.7016 4.1358 C 0 0 0 0 0 0 1.1117 10.6781 3.5094 C 0 0 0 0 0 0 0.6589 10.7618 2.0510 C 0 0 0 0 0 0 -2.3402 -0.6726 2.1927 H 0 0 0 0 0 0 -0.6082 -0.9843 2.1913 H 0 0 0 0 0 0 -1.2066 0.6731 2.2701 H 0 0 0 0 0 0 -2.1813 0.4119 -0.0494 H 0 0 0 0 0 0 -1.6021 -1.2217 -0.1237 H 0 0 0 0 0 0 3.0967 -1.8094 -1.6290 H 0 0 0 0 0 0 5.1264 -0.7608 -2.5909 H 0 0 0 0 0 0 5.3129 1.7183 -2.6854 H 0 0 0 0 0 0 3.5354 3.1311 -1.8285 H 0 0 0 0 0 0 -0.8133 3.6672 -0.0713 H 0 0 0 0 0 0 1.2627 6.5592 -1.1508 H 0 0 0 0 0 0 0.5690 8.9059 -0.7821 H 0 0 0 0 0 0 -2.8350 7.5785 1.4895 H 0 0 0 0 0 0 -2.1625 5.2112 1.1391 H 0 0 0 0 0 0 -1.7750 10.7613 3.9152 H 0 0 0 0 0 0 -1.8162 9.1080 3.3023 H 0 0 0 0 0 0 0.4334 8.6764 3.9336 H 0 0 0 0 0 0 0.0335 9.8192 5.2165 H 0 0 0 0 0 0 2.1486 10.3568 3.6125 H 0 0 0 0 0 0 1.0149 11.6573 3.9809 H 0 0 0 0 0 0 1.1438 9.9894 1.4537 H 0 0 0 0 0 0 0.8715 11.7289 1.5925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 13 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 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 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02617636 > 57.23 > 0.00010439 > 1 > ZINC02617636-767 $$$$ ZINC02617882 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.5992 -6.3678 -12.6913 C 0 0 0 0 0 0 6.8129 -5.3028 -11.6596 C 0 0 0 0 0 0 7.6760 -4.1752 -11.7121 C 0 0 0 0 0 0 7.4732 -3.5369 -10.5203 C 0 0 0 0 0 0 6.5454 -4.2867 -9.8105 N 0 0 0 0 0 0 6.1357 -5.3559 -10.5284 N 0 0 0 0 0 0 5.9964 -4.0619 -8.5246 C 0 0 0 0 0 0 4.6063 -4.1912 -8.3219 C 0 0 0 0 0 0 4.0498 -3.9731 -7.0461 C 0 0 0 0 0 0 4.8740 -3.6189 -5.9556 C 0 0 0 0 0 0 6.2717 -3.5181 -6.1546 C 0 0 0 0 0 0 6.8274 -3.7366 -7.4314 C 0 0 0 0 0 0 4.2643 -3.4059 -4.5992 C 0 0 0 0 0 0 3.2604 -4.0278 -4.2574 O 0 0 0 0 0 0 4.8440 -2.4357 -3.8728 N 0 0 0 0 0 0 4.5269 -2.0016 -2.5589 C 0 0 0 0 0 0 4.8993 -0.6880 -2.1964 C 0 0 0 0 0 0 4.6236 -0.2008 -0.9033 C 0 0 0 0 0 0 3.9800 -1.0312 0.0335 C 0 0 0 0 0 0 3.6315 -2.3518 -0.3049 C 0 0 0 0 0 0 3.9026 -2.8371 -1.5993 C 0 0 0 0 0 0 3.6191 -0.4080 1.6744 S 0 0 0 0 0 0 4.5128 0.7283 1.9439 O 0 0 0 0 0 0 3.5558 -1.5482 2.6004 O 0 0 0 0 0 0 2.0105 0.2245 1.5189 N 0 0 0 0 0 0 0.8572 -0.6979 1.4984 C 0 0 0 0 0 0 0.3076 -0.8873 0.0723 C 0 0 0 0 0 0 0.0018 0.4607 -0.5912 C 0 0 0 0 0 0 1.2578 1.3399 -0.5792 C 0 0 0 0 0 0 1.7949 1.5235 0.8517 C 0 0 0 0 0 0 8.0775 -2.2670 -10.0162 C 0 0 0 0 0 0 5.5626 -6.3817 -13.0278 H 0 0 0 0 0 0 7.2319 -6.2068 -13.5637 H 0 0 0 0 0 0 6.8315 -7.3533 -12.2875 H 0 0 0 0 0 0 8.3362 -3.8755 -12.5119 H 0 0 0 0 0 0 3.9688 -4.4655 -9.1505 H 0 0 0 0 0 0 2.9835 -4.0833 -6.9032 H 0 0 0 0 0 0 6.9324 -3.2970 -5.3289 H 0 0 0 0 0 0 7.8970 -3.6785 -7.5658 H 0 0 0 0 0 0 5.5603 -1.9221 -4.3590 H 0 0 0 0 0 0 5.3900 -0.0382 -2.9065 H 0 0 0 0 0 0 4.8981 0.8054 -0.6213 H 0 0 0 0 0 0 3.1544 -2.9827 0.4311 H 0 0 0 0 0 0 3.6297 -3.8561 -1.8340 H 0 0 0 0 0 0 0.0786 -0.2887 2.1431 H 0 0 0 0 0 0 1.1339 -1.6594 1.9329 H 0 0 0 0 0 0 -0.5954 -1.4982 0.1049 H 0 0 0 0 0 0 1.0229 -1.4400 -0.5360 H 0 0 0 0 0 0 -0.3435 0.3079 -1.6142 H 0 0 0 0 0 0 -0.8068 0.9615 -0.0571 H 0 0 0 0 0 0 2.0240 0.8931 -1.2124 H 0 0 0 0 0 0 1.0330 2.3139 -1.0155 H 0 0 0 0 0 0 1.0830 2.1001 1.4435 H 0 0 0 0 0 0 2.7193 2.1023 0.8432 H 0 0 0 0 0 0 8.9187 -2.4731 -9.3552 H 0 0 0 0 0 0 8.4441 -1.6596 -10.8435 H 0 0 0 0 0 0 7.3456 -1.6720 -9.4696 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 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 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02617882 > 2.04892 > 9.46018e-05 > 1 > ZINC02617882-768 $$$$ ZINC02618427 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.6955 6.9150 1.9659 C 0 0 0 0 0 0 -0.2695 6.0132 0.8261 C 0 0 0 0 0 0 -0.8990 6.1103 -0.4298 C 0 0 0 0 0 0 -0.4957 5.2802 -1.4932 C 0 0 0 0 0 0 0.5462 4.3367 -1.3159 C 0 0 0 0 0 0 1.1717 4.2423 -0.0495 C 0 0 0 0 0 0 0.7678 5.0803 1.0141 C 0 0 0 0 0 0 2.2197 3.2939 0.1526 N 0 0 0 0 0 0 3.4993 3.7516 0.0678 C 0 0 0 0 0 0 3.8027 4.9431 -0.0577 O 0 0 0 0 0 0 4.5847 2.7186 0.1572 C 0 0 0 0 0 0 5.9495 3.0731 0.0786 C 0 0 0 0 0 0 6.9419 2.0770 0.1596 C 0 0 0 0 0 0 6.5709 0.7280 0.3185 C 0 0 0 0 0 0 5.2096 0.3748 0.3971 C 0 0 0 0 0 0 4.2119 1.3676 0.3168 C 0 0 0 0 0 0 2.8684 0.9947 0.4047 N 0 0 0 0 0 0 1.9451 1.9079 0.3339 C 0 0 0 0 0 0 0.1570 1.5373 0.4849 S 0 0 0 0 0 0 0.1789 -0.2782 0.6011 C 0 0 0 0 0 0 -1.2075 -0.9193 0.6045 C 0 0 0 0 0 0 -1.3676 -1.9824 1.2007 O 0 0 0 0 0 0 -2.1704 -0.2753 -0.0751 N 0 0 0 0 0 0 -3.5234 -0.6265 -0.2550 C 0 0 0 0 0 0 -4.1820 -1.7794 0.2556 C 0 0 0 0 0 0 -5.4592 -1.6349 -0.2061 C 0 0 0 0 0 0 -5.5691 -0.4931 -0.9365 O 0 0 0 0 0 0 -4.3240 0.1457 -0.9625 N 0 0 0 0 0 0 -6.6924 -2.4569 -0.0643 C 0 0 0 0 0 0 0.9876 3.4831 -2.3060 O 0 0 0 0 0 0 0.4589 3.6431 -3.6139 C 0 0 0 0 0 0 -0.0643 7.8035 1.9968 H 0 0 0 0 0 0 -1.7317 7.2335 1.8482 H 0 0 0 0 0 0 -0.6092 6.3988 2.9224 H 0 0 0 0 0 0 -1.6930 6.8262 -0.5862 H 0 0 0 0 0 0 -1.0058 5.3886 -2.4376 H 0 0 0 0 0 0 1.2607 5.0100 1.9733 H 0 0 0 0 0 0 6.2345 4.1087 -0.0456 H 0 0 0 0 0 0 7.9861 2.3486 0.0989 H 0 0 0 0 0 0 7.3307 -0.0374 0.3808 H 0 0 0 0 0 0 4.9335 -0.6627 0.5207 H 0 0 0 0 0 0 0.7396 -0.6871 -0.2400 H 0 0 0 0 0 0 0.7093 -0.5683 1.5089 H 0 0 0 0 0 0 -1.9053 0.5964 -0.5060 H 0 0 0 0 0 0 -3.7835 -2.5797 0.8613 H 0 0 0 0 0 0 -7.0552 -2.7767 -1.0410 H 0 0 0 0 0 0 -6.5023 -3.3465 0.5359 H 0 0 0 0 0 0 -7.4828 -1.8831 0.4192 H 0 0 0 0 0 0 0.9486 2.9402 -4.2878 H 0 0 0 0 0 0 -0.6110 3.4325 -3.6392 H 0 0 0 0 0 0 0.6402 4.6480 -3.9977 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 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 28 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 29 1 0 0 0 27 28 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02618427 > -4.99539 > 4.45466e-05 > 1 > ZINC02618427-769 $$$$ ZINC02618622 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7011 -1.7198 3.5235 C 0 0 0 0 0 0 0.0161 -0.9044 2.4411 C 0 0 0 0 0 0 -0.6744 -1.0194 1.0633 C 0 0 0 0 0 0 -0.0381 -0.2025 -0.0957 C 0 0 1 0 0 0 -0.0700 1.3085 0.1626 C 0 0 0 0 0 0 -1.0950 1.9813 0.2901 O 0 0 0 0 0 0 1.1832 1.7597 0.2250 N 0 0 0 0 0 0 2.0646 0.7825 -0.0080 C 0 0 0 0 0 0 3.2824 0.9046 -0.1019 O 0 0 0 0 0 0 1.4054 -0.3708 -0.1227 N 0 0 0 0 0 0 1.5402 3.1699 0.3787 C 0 0 0 0 0 0 1.7324 3.5252 1.8568 C 0 0 0 0 0 0 1.6614 2.6477 2.7173 O 0 0 0 0 0 0 1.9565 4.8247 2.1136 N 0 0 0 0 0 0 2.1804 5.4670 3.3639 C 0 0 0 0 0 0 1.9559 6.8571 3.4267 C 0 0 0 0 0 0 2.1699 7.5791 4.6161 C 0 0 0 0 0 0 2.6295 6.8898 5.7656 C 0 0 0 0 0 0 2.8759 5.4949 5.7210 C 0 0 0 0 0 0 2.6518 4.7979 4.5177 C 0 0 0 0 0 0 3.3340 4.7534 6.7895 O 0 0 0 0 0 0 3.5433 5.4112 8.0300 C 0 0 0 0 0 0 1.9128 8.9329 4.5709 O 0 0 0 0 0 0 2.0953 9.6939 5.7559 C 0 0 0 0 0 0 -0.7032 -0.5245 -1.4480 C 0 0 0 0 0 0 -2.0965 -0.3350 -1.6119 C 0 0 0 0 0 0 -2.7288 -0.6327 -2.8340 C 0 0 0 0 0 0 -1.9766 -1.1304 -3.9130 C 0 0 0 0 0 0 -0.5919 -1.3288 -3.7666 C 0 0 0 0 0 0 0.0409 -1.0302 -2.5442 C 0 0 0 0 0 0 -0.7264 -2.7802 3.2709 H 0 0 0 0 0 0 -0.1933 -1.6197 4.4834 H 0 0 0 0 0 0 -1.7288 -1.3809 3.6578 H 0 0 0 0 0 0 1.0509 -1.2424 2.3767 H 0 0 0 0 0 0 0.0560 0.1392 2.7584 H 0 0 0 0 0 0 -1.7194 -0.7268 1.1754 H 0 0 0 0 0 0 -0.6939 -2.0710 0.7750 H 0 0 0 0 0 0 1.8598 -1.2536 -0.2821 H 0 0 0 0 0 0 2.4610 3.3914 -0.1633 H 0 0 0 0 0 0 0.7637 3.8060 -0.0493 H 0 0 0 0 0 0 1.9054 5.4360 1.3151 H 0 0 0 0 0 0 1.6048 7.3927 2.5569 H 0 0 0 0 0 0 2.7986 7.4316 6.6807 H 0 0 0 0 0 0 2.8594 3.7383 4.5036 H 0 0 0 0 0 0 3.8867 4.6857 8.7674 H 0 0 0 0 0 0 4.3088 6.1838 7.9473 H 0 0 0 0 0 0 2.6203 5.8530 8.4080 H 0 0 0 0 0 0 1.4452 9.3438 6.5589 H 0 0 0 0 0 0 3.1330 9.6670 6.0912 H 0 0 0 0 0 0 1.8409 10.7350 5.5572 H 0 0 0 0 0 0 -2.6927 0.0543 -0.7983 H 0 0 0 0 0 0 -3.7924 -0.4764 -2.9428 H 0 0 0 0 0 0 -2.4612 -1.3587 -4.8513 H 0 0 0 0 0 0 -0.0128 -1.7116 -4.5947 H 0 0 0 0 0 0 1.1050 -1.1975 -2.4727 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 10 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 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 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02618622 > 4_R_10_5_25_3 > -14.3961 > 8.18778e-05 > 1 > 4_R_10_5_25_3 > 4_R_10_5_25_3 > ZINC02618622-770 $$$$ ZINC02619263 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 3.1594 -4.0598 2.2344 C 0 0 0 0 0 0 3.2933 -4.3796 0.8695 C 0 0 0 0 0 0 4.5660 -4.6455 0.3293 C 0 0 0 0 0 0 5.7082 -4.6014 1.1564 C 0 0 0 0 0 0 5.5724 -4.2848 2.5246 C 0 0 0 0 0 0 4.2988 -4.0120 3.0614 C 0 0 0 0 0 0 6.9828 -4.8782 0.6184 N 0 0 0 0 0 0 7.4538 -6.0690 0.2174 C 0 0 0 0 0 0 8.7164 -5.9780 -0.2131 N 0 0 0 0 0 0 9.0624 -4.6355 -0.0992 N 0 0 0 0 0 0 7.9911 -4.0183 0.4074 C 0 0 0 0 0 0 7.9245 -2.2923 0.7487 S 0 0 0 0 0 0 7.6800 -1.7582 -0.9687 C 0 0 0 0 0 0 6.2489 -2.0071 -1.4322 C 0 0 0 0 0 0 6.0333 -2.7861 -2.3570 O 0 0 0 0 0 0 5.2995 -1.3606 -0.7344 N 0 0 0 0 0 0 3.8865 -1.4185 -0.8692 C 0 0 0 0 0 0 3.2288 -1.8355 -2.0512 C 0 0 0 0 0 0 1.8226 -1.8861 -2.1001 C 0 0 0 0 0 0 1.0573 -1.5195 -0.9783 C 0 0 0 0 0 0 1.7084 -1.0621 0.1960 C 0 0 0 0 0 0 3.1145 -1.0187 0.2424 C 0 0 0 0 0 0 0.9931 -0.6724 1.3056 O 0 0 0 0 0 0 -0.3849 -0.4178 1.0559 C 0 0 0 0 0 0 -0.9723 -1.5595 0.2117 C 0 0 0 0 0 0 -0.3141 -1.6055 -1.0493 O 0 0 0 0 0 0 6.6751 -7.3435 0.3055 C 0 0 0 0 0 0 6.9051 -8.4751 -0.6726 C 0 0 0 0 0 0 5.6246 -7.6831 -0.7292 C 0 0 0 0 0 0 2.1827 -3.8430 2.6436 H 0 0 0 0 0 0 2.4222 -4.4008 0.2300 H 0 0 0 0 0 0 4.6635 -4.8642 -0.7251 H 0 0 0 0 0 0 6.4432 -4.2472 3.1637 H 0 0 0 0 0 0 4.1959 -3.7649 4.1082 H 0 0 0 0 0 0 8.3804 -2.2809 -1.6222 H 0 0 0 0 0 0 7.9032 -0.6949 -1.0511 H 0 0 0 0 0 0 5.6456 -0.8470 0.0618 H 0 0 0 0 0 0 3.7819 -2.1252 -2.9323 H 0 0 0 0 0 0 1.3281 -2.2181 -3.0008 H 0 0 0 0 0 0 3.5926 -0.6898 1.1530 H 0 0 0 0 0 0 -0.9084 -0.3412 2.0090 H 0 0 0 0 0 0 -0.4989 0.5400 0.5461 H 0 0 0 0 0 0 -0.8611 -2.5169 0.7228 H 0 0 0 0 0 0 -2.0384 -1.4020 0.0479 H 0 0 0 0 0 0 6.4768 -7.6019 1.3437 H 0 0 0 0 0 0 7.6322 -8.3144 -1.4668 H 0 0 0 0 0 0 6.8570 -9.4898 -0.2836 H 0 0 0 0 0 0 4.7140 -8.1642 -0.3788 H 0 0 0 0 0 0 5.5008 -7.0017 -1.5688 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 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 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 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 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 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 27 29 1 0 0 0 27 28 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 29 49 1 0 0 0 M END > ZINC02619263 > 15.1419 > 0.000103788 > 1 > ZINC02619263-771 $$$$ ZINC02621364 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.0047 -5.2044 1.1950 C 0 0 0 0 0 0 2.7038 -4.1194 2.0604 O 0 0 0 0 0 0 1.9828 -3.0623 1.5514 C 0 0 0 0 0 0 1.7043 -1.9987 2.4312 C 0 0 0 0 0 0 0.9764 -0.8748 1.9983 C 0 0 0 0 0 0 0.5175 -0.7945 0.6668 C 0 0 0 0 0 0 0.7797 -1.8618 -0.2156 C 0 0 0 0 0 0 1.5093 -2.9856 0.2185 C 0 0 0 0 0 0 -0.1733 0.2686 0.2198 N 0 0 0 0 0 0 -0.0475 1.9230 0.6862 S 0 0 0 0 0 0 -0.7056 2.6631 -0.3993 O 0 0 0 0 0 0 -0.5314 1.9966 2.0727 O 0 0 0 0 0 0 1.7153 2.2397 0.6338 C 0 0 0 0 0 0 2.4603 2.2810 1.8281 C 0 0 0 0 0 0 3.8510 2.5077 1.7770 C 0 0 0 0 0 0 4.4975 2.7046 0.5321 C 0 0 0 0 0 0 3.7378 2.6486 -0.6588 C 0 0 0 0 0 0 2.3474 2.4216 -0.6102 C 0 0 0 0 0 0 5.9811 2.9276 0.4551 C 0 0 0 0 0 0 6.6346 2.5385 -0.5097 O 0 0 0 0 0 0 6.5119 3.6275 1.4629 N 0 0 0 0 0 0 7.9200 3.9859 1.5523 C 0 0 0 0 0 0 8.2169 4.7908 2.8323 C 0 0 0 0 0 0 7.4077 6.1059 2.9042 C 0 0 0 0 0 0 7.7327 6.9054 4.1770 C 0 0 0 0 0 0 9.2382 7.1878 4.2901 C 0 0 0 0 0 0 10.0492 5.8850 4.2279 C 0 0 0 0 0 0 9.7248 5.0889 2.9533 C 0 0 0 0 0 0 3.5793 -5.9518 1.7420 H 0 0 0 0 0 0 2.0970 -5.6880 0.8315 H 0 0 0 0 0 0 3.6084 -4.8815 0.3457 H 0 0 0 0 0 0 2.0501 -2.0498 3.4530 H 0 0 0 0 0 0 0.7659 -0.0870 2.7060 H 0 0 0 0 0 0 0.4326 -1.8274 -1.2379 H 0 0 0 0 0 0 1.6928 -3.7763 -0.4921 H 0 0 0 0 0 0 -0.6393 0.1608 -0.6655 H 0 0 0 0 0 0 1.9608 2.1297 2.7742 H 0 0 0 0 0 0 4.4146 2.5138 2.6988 H 0 0 0 0 0 0 4.2272 2.7804 -1.6144 H 0 0 0 0 0 0 1.7621 2.3822 -1.5175 H 0 0 0 0 0 0 5.8913 3.9561 2.1841 H 0 0 0 0 0 0 8.5178 3.0724 1.5345 H 0 0 0 0 0 0 8.2016 4.5606 0.6676 H 0 0 0 0 0 0 7.9359 4.1735 3.6875 H 0 0 0 0 0 0 7.6237 6.7176 2.0268 H 0 0 0 0 0 0 6.3368 5.9042 2.8780 H 0 0 0 0 0 0 7.3976 6.3508 5.0547 H 0 0 0 0 0 0 7.1785 7.8450 4.1777 H 0 0 0 0 0 0 9.4501 7.7151 5.2211 H 0 0 0 0 0 0 9.5488 7.8525 3.4826 H 0 0 0 0 0 0 9.8333 5.2758 5.1067 H 0 0 0 0 0 0 11.1160 6.1097 4.2645 H 0 0 0 0 0 0 10.2912 4.1566 2.9544 H 0 0 0 0 0 0 10.0618 5.6500 2.0802 H 0 0 0 0 0 0 1 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 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02621364 > -9.58895 > 7.16819e-05 > 1 > ZINC02621364-772 $$$$ ZINC02622084 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 9.4571 -3.0534 -3.3233 C 0 0 0 0 0 0 9.8927 -3.0039 -1.8501 C 0 0 0 0 0 0 9.6212 -1.7145 -1.2245 N 0 0 0 0 0 0 10.4777 -0.7172 -0.9023 C 0 0 0 0 0 0 9.8745 0.3065 -0.2888 N 0 0 0 0 0 0 8.5453 -0.0308 -0.2020 N 0 0 0 0 0 0 8.4484 -1.2377 -0.7595 C 0 0 0 0 0 0 6.9468 -2.1514 -0.8854 S 0 0 0 0 0 0 5.8757 -1.0709 0.1212 C 0 0 0 0 0 0 4.4314 -1.5842 0.2292 C 0 0 0 0 0 0 4.2320 -2.7834 -0.0029 O 0 0 0 0 0 0 3.3235 -0.6247 0.5780 C 0 0 0 0 0 0 2.0351 -0.8568 0.1495 C 0 0 0 0 0 0 0.9832 0.0197 0.4338 N 0 0 0 0 0 0 1.2133 1.2168 1.1552 C 0 0 0 0 0 0 0.3028 2.0100 1.4073 O 0 0 0 0 0 0 2.5276 1.4633 1.5782 N 0 0 0 0 0 0 3.6122 0.5936 1.3573 C 0 0 0 0 0 0 4.7168 0.8716 1.8333 O 0 0 0 0 0 0 2.8001 2.6723 2.3367 C 0 0 0 0 0 0 -0.3906 -0.2323 0.0155 C 0 0 0 0 0 0 -0.6865 0.1301 -1.4598 C 0 0 0 0 0 0 -0.4493 1.6162 -1.7753 C 0 0 0 0 0 0 -2.1193 -0.2758 -1.8322 C 0 0 0 0 0 0 1.6947 -1.9664 -0.6220 N 0 0 0 0 0 0 11.9169 -0.7224 -1.1492 C 0 0 0 0 0 0 12.8092 -0.5208 -0.0747 C 0 0 0 0 0 0 14.2008 -0.5305 -0.2946 C 0 0 0 0 0 0 14.7067 -0.7375 -1.5926 C 0 0 0 0 0 0 13.8211 -0.9294 -2.6707 C 0 0 0 0 0 0 12.4296 -0.9194 -2.4498 C 0 0 0 0 0 0 8.3814 -2.9074 -3.4262 H 0 0 0 0 0 0 9.9524 -2.2885 -3.9202 H 0 0 0 0 0 0 9.6969 -4.0217 -3.7633 H 0 0 0 0 0 0 10.9557 -3.2291 -1.7621 H 0 0 0 0 0 0 9.3742 -3.7772 -1.2819 H 0 0 0 0 0 0 5.8734 -0.0734 -0.3187 H 0 0 0 0 0 0 6.3016 -0.9890 1.1215 H 0 0 0 0 0 0 2.9026 2.3749 3.3811 H 0 0 0 0 0 0 3.7224 3.1156 1.9564 H 0 0 0 0 0 0 1.9996 3.4021 2.2155 H 0 0 0 0 0 0 -1.0771 0.2725 0.6970 H 0 0 0 0 0 0 -0.5688 -1.2902 0.2086 H 0 0 0 0 0 0 -0.0140 -0.4442 -2.0979 H 0 0 0 0 0 0 0.5951 1.8938 -1.6332 H 0 0 0 0 0 0 -0.7030 1.8463 -2.8103 H 0 0 0 0 0 0 -1.0536 2.2589 -1.1338 H 0 0 0 0 0 0 -2.3260 -0.0752 -2.8840 H 0 0 0 0 0 0 -2.2858 -1.3402 -1.6644 H 0 0 0 0 0 0 -2.8530 0.2727 -1.2401 H 0 0 0 0 0 0 0.7354 -2.2080 -0.8197 H 0 0 0 0 0 0 2.3668 -2.7277 -0.7067 H 0 0 0 0 0 0 12.4207 -0.3556 0.9205 H 0 0 0 0 0 0 14.8789 -0.3749 0.5322 H 0 0 0 0 0 0 15.7741 -0.7417 -1.7618 H 0 0 0 0 0 0 14.2095 -1.0784 -3.6680 H 0 0 0 0 0 0 11.7564 -1.0523 -3.2826 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 21 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 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02622084 > 51.5942 > 9.42245e-05 > 1 > ZINC02622084-773 $$$$ ZINC02622503 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.5960 1.7139 -3.6195 C 0 0 0 0 0 0 4.0807 1.4354 -2.2501 C 0 0 0 0 0 0 4.4540 1.8354 -0.9992 C 0 0 0 0 0 0 3.5514 1.2170 -0.0851 C 0 0 0 0 0 0 2.6871 0.4793 -0.8556 C 0 0 0 0 0 0 3.0049 0.6083 -2.1748 O 0 0 0 0 0 0 1.5159 -0.4022 -0.5667 C 0 0 0 0 0 0 3.4817 1.2940 1.3918 C 0 0 0 0 0 0 2.6374 0.7076 2.0687 O 0 0 0 0 0 0 4.4467 2.0753 1.8939 O 0 0 0 0 0 0 4.5305 2.2671 3.3033 C 0 0 0 0 0 0 5.7097 3.1839 3.6398 C 0 0 0 0 0 0 5.9093 3.4995 4.8103 O 0 0 0 0 0 0 6.4656 3.5887 2.6083 N 0 0 0 0 0 0 7.5970 4.4255 2.6217 C 0 0 0 0 0 0 8.1964 4.6947 1.4631 N 0 0 0 0 0 0 9.3086 5.5395 1.6018 C 0 0 0 0 0 0 9.5209 5.8926 2.9158 C 0 0 0 0 0 0 8.3558 5.1939 4.0084 S 0 0 0 0 0 0 10.0825 5.9392 0.4159 C 0 0 0 0 0 0 11.0351 6.9788 0.4975 C 0 0 0 0 0 0 11.7838 7.3636 -0.6326 C 0 0 0 0 0 0 11.5944 6.7107 -1.8749 C 0 0 0 0 0 0 10.6457 5.6737 -1.9551 C 0 0 0 0 0 0 9.8975 5.2904 -0.8253 C 0 0 0 0 0 0 12.2804 7.0198 -3.0287 O 0 0 0 0 0 0 13.2423 8.0631 -2.9773 C 0 0 0 0 0 0 4.9133 0.7917 -4.1063 H 0 0 0 0 0 0 3.8229 2.1729 -4.2358 H 0 0 0 0 0 0 5.4494 2.3909 -3.5864 H 0 0 0 0 0 0 5.2771 2.4946 -0.7671 H 0 0 0 0 0 0 1.0943 -0.8119 -1.4848 H 0 0 0 0 0 0 1.8084 -1.2363 0.0711 H 0 0 0 0 0 0 0.7308 0.1543 -0.0548 H 0 0 0 0 0 0 3.6123 2.7185 3.6839 H 0 0 0 0 0 0 4.6704 1.3124 3.8136 H 0 0 0 0 0 0 6.1791 3.2489 1.7040 H 0 0 0 0 0 0 10.3000 6.5215 3.3153 H 0 0 0 0 0 0 11.1970 7.4980 1.4293 H 0 0 0 0 0 0 12.4974 8.1650 -0.5196 H 0 0 0 0 0 0 10.4914 5.1664 -2.8961 H 0 0 0 0 0 0 9.1793 4.4893 -0.9188 H 0 0 0 0 0 0 12.7840 9.0148 -2.7049 H 0 0 0 0 0 0 14.0436 7.8322 -2.2740 H 0 0 0 0 0 0 13.6935 8.1849 -3.9619 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 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 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 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 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 > ZINC02622503 > -33.4766 > 5.90709e-05 > 1 > ZINC02622503-774 $$$$ ZINC02622946 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -10.7544 -4.0617 6.1613 C 0 0 0 0 0 0 -10.9217 -3.7156 4.6920 C 0 0 0 0 0 0 -11.5037 -4.6756 3.8365 C 0 0 0 0 0 0 -11.6533 -4.3757 2.4754 C 0 0 0 0 0 0 -11.2580 -3.1419 1.9076 C 0 0 0 0 0 0 -10.6992 -2.1883 2.7861 C 0 0 0 0 0 0 -10.5080 -2.4615 4.1616 C 0 0 0 0 0 0 -9.8440 -1.3862 5.0224 C 0 0 0 0 0 0 -8.4266 -1.0675 4.5181 C 0 0 0 0 0 0 -10.7128 -0.1223 5.1010 C 0 0 0 0 0 0 -11.5393 -3.2336 0.4965 C 0 0 0 0 0 0 -12.1006 -4.4782 0.3203 C 0 0 0 0 0 0 -12.1729 -5.1868 1.4893 O 0 0 0 0 0 0 -11.2961 -2.1989 -0.5773 C 0 0 0 0 0 0 -9.9222 -1.5301 -0.4418 C 0 0 0 0 0 0 -9.8112 -0.3323 -0.6878 O 0 0 0 0 0 0 -8.9082 -2.3278 -0.0733 N 0 0 0 0 0 0 -7.6073 -1.9644 0.3317 C 0 0 0 0 0 0 -6.7720 -2.9611 0.6428 N 0 0 0 0 0 0 -5.5595 -2.4336 1.0754 C 0 0 0 0 0 0 -4.4258 -3.1670 1.4917 C 0 0 0 0 0 0 -3.2465 -2.5144 1.9152 C 0 0 0 0 0 0 -3.1930 -1.1071 1.9261 C 0 0 0 0 0 0 -4.3004 -0.3464 1.5106 C 0 0 0 0 0 0 -5.4710 -1.0077 1.0916 C 0 0 0 0 0 0 -6.9907 -0.3141 0.5364 S 0 0 0 0 0 0 -1.6914 -0.2683 2.4201 S 0 0 0 0 0 0 -0.9332 -1.1661 3.3009 O 0 0 0 0 0 0 -2.0566 1.0842 2.8615 O 0 0 0 0 0 0 -0.7590 -0.1020 0.8693 C 0 0 0 0 0 0 -9.6993 -4.0598 6.4363 H 0 0 0 0 0 0 -11.2821 -3.3407 6.7862 H 0 0 0 0 0 0 -11.1541 -5.0502 6.3884 H 0 0 0 0 0 0 -11.8268 -5.6373 4.2027 H 0 0 0 0 0 0 -10.3935 -1.2334 2.3874 H 0 0 0 0 0 0 -9.7300 -1.7463 6.0428 H 0 0 0 0 0 0 -8.4330 -0.6453 3.5133 H 0 0 0 0 0 0 -7.9306 -0.3490 5.1709 H 0 0 0 0 0 0 -7.8117 -1.9678 4.4937 H 0 0 0 0 0 0 -10.2636 0.6227 5.7579 H 0 0 0 0 0 0 -10.8482 0.3404 4.1234 H 0 0 0 0 0 0 -11.7018 -0.3561 5.4963 H 0 0 0 0 0 0 -12.4834 -4.9967 -0.5483 H 0 0 0 0 0 0 -12.0637 -1.4253 -0.5307 H 0 0 0 0 0 0 -11.3643 -2.6408 -1.5716 H 0 0 0 0 0 0 -9.1442 -3.3001 0.0459 H 0 0 0 0 0 0 -4.4777 -4.2452 1.4895 H 0 0 0 0 0 0 -2.3857 -3.0831 2.2400 H 0 0 0 0 0 0 -4.2466 0.7332 1.5325 H 0 0 0 0 0 0 -0.5565 -1.0936 0.4719 H 0 0 0 0 0 0 0.1750 0.4102 1.0897 H 0 0 0 0 0 0 -1.3475 0.4808 0.1649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02622946 > -49.4046 > 6.65621e-05 > 1 > ZINC02622946-775 $$$$ ZINC02623128 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -10.6286 6.9702 6.9919 C 0 0 0 0 0 0 -9.5597 6.5554 6.1740 C 0 0 0 0 0 0 -9.7936 6.1487 4.8431 C 0 0 0 0 0 0 -11.1205 6.1377 4.3496 C 0 0 0 0 0 0 -12.1877 6.5506 5.1706 C 0 0 0 0 0 0 -11.9473 6.9789 6.4932 C 0 0 0 0 0 0 -13.0447 7.4183 7.3526 C 0 0 0 0 0 0 -13.2118 6.9204 8.5817 N 0 0 0 0 0 0 -14.3326 7.5279 9.0910 N 0 0 0 0 0 0 -14.7501 8.3581 8.1366 C 0 0 0 0 0 0 -13.9719 8.3510 7.0288 N 0 0 0 0 0 0 -14.0890 9.0971 5.7763 C 0 0 0 0 0 0 -14.7743 10.4660 5.9149 C 0 0 0 0 0 0 -16.3057 10.3986 6.0525 C 0 0 0 0 0 0 -16.8214 9.3344 7.0352 C 0 0 0 0 0 0 -15.9703 9.2123 8.3067 C 0 0 0 0 0 0 -8.6727 5.7265 4.0798 N 0 0 0 0 0 0 -8.5421 5.6334 2.7460 C 0 0 0 0 0 0 -9.3769 6.0187 1.9293 O 0 0 0 0 0 0 -7.2096 5.1130 2.2874 C 0 0 0 0 0 0 -6.6245 5.6232 1.1096 C 0 0 0 0 0 0 -5.3810 5.1371 0.6615 C 0 0 0 0 0 0 -4.7029 4.1260 1.3695 C 0 0 0 0 0 0 -5.2981 3.5989 2.5424 C 0 0 0 0 0 0 -6.5418 4.0854 2.9932 C 0 0 0 0 0 0 -3.4921 3.7141 0.8584 O 0 0 0 0 0 0 -2.7938 2.6735 1.5288 C 0 0 0 0 0 0 -1.4937 2.3748 0.7684 C 0 0 1 0 0 0 -1.0105 3.3031 0.4570 H 0 0 0 0 0 0 -0.5031 1.5131 1.5491 C 0 0 0 0 0 0 0.3262 0.8438 0.4620 C 0 0 0 0 0 0 -0.4923 1.0554 -0.8145 C 0 0 0 0 0 0 -1.7420 1.5582 -0.3653 O 0 0 0 0 0 0 -10.4420 7.2821 8.0100 H 0 0 0 0 0 0 -8.5591 6.5599 6.5813 H 0 0 0 0 0 0 -11.3447 5.8053 3.3464 H 0 0 0 0 0 0 -13.1956 6.5263 4.7841 H 0 0 0 0 0 0 -13.0828 9.2569 5.3868 H 0 0 0 0 0 0 -14.6135 8.4781 5.0478 H 0 0 0 0 0 0 -14.5386 11.0705 5.0378 H 0 0 0 0 0 0 -14.3410 11.0052 6.7588 H 0 0 0 0 0 0 -16.7537 10.2158 5.0746 H 0 0 0 0 0 0 -16.6653 11.3811 6.3619 H 0 0 0 0 0 0 -16.8926 8.3599 6.5494 H 0 0 0 0 0 0 -17.8422 9.5998 7.3127 H 0 0 0 0 0 0 -16.5783 8.7598 9.0913 H 0 0 0 0 0 0 -15.6749 10.1918 8.6831 H 0 0 0 0 0 0 -7.8373 5.5049 4.5955 H 0 0 0 0 0 0 -7.1324 6.3933 0.5454 H 0 0 0 0 0 0 -4.9425 5.5391 -0.2403 H 0 0 0 0 0 0 -4.8241 2.8136 3.1106 H 0 0 0 0 0 0 -6.9828 3.6477 3.8770 H 0 0 0 0 0 0 -3.4013 1.7701 1.6020 H 0 0 0 0 0 0 -2.5511 3.0045 2.5397 H 0 0 0 0 0 0 -1.0390 0.7521 2.1181 H 0 0 0 0 0 0 0.0986 2.0949 2.2478 H 0 0 0 0 0 0 0.4693 -0.2157 0.6768 H 0 0 0 0 0 0 1.3104 1.3035 0.3657 H 0 0 0 0 0 0 -0.0167 1.7962 -1.4594 H 0 0 0 0 0 0 -0.6215 0.1376 -1.3888 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 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 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC02623128 > 28_R_33_27_30_29 > 50.8502 > 7.1287e-05 > 1 > 28_R_33_27_30_29 > 28_R_33_27_30_29 > ZINC02623128-776 $$$$ ZINC02623686 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2411 4.2532 -0.5190 C 0 0 0 0 0 0 -0.5234 2.9335 -0.8611 C 0 0 1 0 0 0 -0.9377 2.5434 -1.7910 H 0 0 0 0 0 0 0.9643 3.1745 -1.1717 C 0 0 0 0 0 0 1.2910 4.1322 -1.8693 O 0 0 0 0 0 0 1.8344 2.2982 -0.6452 N 0 0 0 0 0 0 3.2509 2.2336 -0.7163 C 0 0 0 0 0 0 4.0395 3.0066 -1.6024 C 0 0 0 0 0 0 5.4464 2.8788 -1.6159 C 0 0 0 0 0 0 6.0541 1.9604 -0.7309 C 0 0 0 0 0 0 5.2754 1.1816 0.1455 C 0 0 0 0 0 0 3.8657 1.3100 0.1577 C 0 0 0 0 0 0 3.0337 0.5790 0.9824 O 0 0 0 0 0 0 3.6219 -0.3411 1.8902 C 0 0 0 0 0 0 6.2691 3.6870 -2.5394 N 0 3 0 0 0 0 5.7009 4.4509 -3.3121 O 0 0 0 0 0 0 7.4882 3.5533 -2.4916 O 0 5 0 0 0 0 -0.7962 1.6884 0.4558 S 0 0 0 0 0 0 -2.4789 1.2540 0.1432 C 0 0 0 0 0 0 -3.1182 1.3972 -1.0237 N 0 0 0 0 0 0 -4.4071 0.9134 -0.8259 N 0 0 0 0 0 0 -4.4567 0.5188 0.4493 C 0 0 0 0 0 0 -3.2806 0.7030 1.0673 N 0 0 0 0 0 0 -2.9600 0.3843 2.4034 C 0 0 0 0 0 0 -2.8394 -0.9655 2.7966 C 0 0 0 0 0 0 -2.5319 -1.2840 4.1337 C 0 0 0 0 0 0 -2.3450 -0.2558 5.0785 C 0 0 0 0 0 0 -2.4647 1.0921 4.6868 C 0 0 0 0 0 0 -2.7727 1.4133 3.3506 C 0 0 0 0 0 0 -5.6562 -0.0895 1.1029 C 0 0 0 0 0 0 -7.0140 0.5668 0.9919 C 0 0 0 0 0 0 -6.2957 0.5487 2.3170 C 0 0 0 0 0 0 -1.1136 4.9922 -1.3113 H 0 0 0 0 0 0 -2.3132 4.1034 -0.3948 H 0 0 0 0 0 0 -0.8526 4.6867 0.4028 H 0 0 0 0 0 0 1.4132 1.6034 -0.0414 H 0 0 0 0 0 0 3.5840 3.7043 -2.2882 H 0 0 0 0 0 0 7.1289 1.8475 -0.7258 H 0 0 0 0 0 0 5.7870 0.4910 0.7980 H 0 0 0 0 0 0 2.8361 -0.8247 2.4706 H 0 0 0 0 0 0 4.1720 -1.1233 1.3653 H 0 0 0 0 0 0 4.2878 0.1617 2.5929 H 0 0 0 0 0 0 -2.9790 -1.7581 2.0754 H 0 0 0 0 0 0 -2.4378 -2.3175 4.4348 H 0 0 0 0 0 0 -2.1079 -0.5009 6.1042 H 0 0 0 0 0 0 -2.3194 1.8805 5.4114 H 0 0 0 0 0 0 -2.8630 2.4490 3.0552 H 0 0 0 0 0 0 -5.6108 -1.1755 1.0544 H 0 0 0 0 0 0 -7.0693 1.5144 0.4588 H 0 0 0 0 0 0 -7.8762 -0.0859 0.8726 H 0 0 0 0 0 0 -6.6744 -0.1165 3.0902 H 0 0 0 0 0 0 -5.8785 1.4886 2.6734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 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 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 31 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC02623686 > 2_S_18_4_1_3 > 12.4057 > 0.000115866 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC02623686-777 $$$$ ZINC02623794 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 5.3587 -3.8394 -4.0542 C 0 0 0 0 0 0 5.1444 -3.3262 -2.6200 C 0 0 1 0 0 0 5.9905 -2.6807 -2.3739 H 0 0 0 0 0 0 3.8463 -2.5007 -2.4714 C 0 0 0 0 0 0 2.9839 -2.5458 -3.3479 O 0 0 0 0 0 0 3.7462 -1.7632 -1.3520 N 0 0 0 0 0 0 2.6950 -0.9151 -0.9117 C 0 0 0 0 0 0 1.7245 -0.3541 -1.7761 C 0 0 0 0 0 0 0.7191 0.4876 -1.2629 C 0 0 0 0 0 0 0.6710 0.7844 0.1113 C 0 0 0 0 0 0 1.6606 0.2537 0.9783 C 0 0 0 0 0 0 2.6573 -0.5965 0.4625 C 0 0 0 0 0 0 1.6649 0.5456 2.3236 O 0 0 0 0 0 0 0.8595 1.6621 2.6855 C 0 0 0 0 0 0 -0.5092 1.5537 1.9954 C 0 0 0 0 0 0 -0.3336 1.5974 0.5838 O 0 0 0 0 0 0 5.1247 -4.4643 -1.7538 O 0 0 0 0 0 0 5.3924 -4.3544 -0.4400 C 0 0 0 0 0 0 5.6516 -3.3004 0.1450 O 0 0 0 0 0 0 5.3205 -5.6961 0.2807 C 0 0 0 0 0 0 5.6346 -5.5929 1.7802 C 0 0 0 0 0 0 5.5516 -6.9191 2.4505 C 0 0 0 0 0 0 6.5760 -7.7797 2.4356 N 0 0 0 0 0 0 6.2218 -8.9489 3.1012 C 0 0 0 0 0 0 7.0374 -10.0814 3.3066 C 0 0 0 0 0 0 6.5598 -11.2121 3.9986 C 0 0 0 0 0 0 5.2441 -11.2275 4.4999 C 0 0 0 0 0 0 4.4059 -10.1123 4.3091 C 0 0 0 0 0 0 4.8936 -8.9882 3.6173 C 0 0 0 0 0 0 4.0701 -7.4792 3.2376 S 0 0 0 0 0 0 4.5640 -4.5250 -4.3513 H 0 0 0 0 0 0 5.3690 -3.0158 -4.7689 H 0 0 0 0 0 0 6.3067 -4.3691 -4.1432 H 0 0 0 0 0 0 4.4944 -1.9252 -0.6870 H 0 0 0 0 0 0 1.7308 -0.5527 -2.8373 H 0 0 0 0 0 0 -0.0243 0.9031 -1.9267 H 0 0 0 0 0 0 3.3966 -1.0002 1.1388 H 0 0 0 0 0 0 0.7392 1.6744 3.7688 H 0 0 0 0 0 0 1.3628 2.5886 2.4051 H 0 0 0 0 0 0 -1.0143 0.6288 2.2778 H 0 0 0 0 0 0 -1.1538 2.3794 2.2967 H 0 0 0 0 0 0 4.3234 -6.1122 0.1379 H 0 0 0 0 0 0 6.0219 -6.3823 -0.1944 H 0 0 0 0 0 0 6.6348 -5.1850 1.9338 H 0 0 0 0 0 0 4.9388 -4.9104 2.2701 H 0 0 0 0 0 0 8.0445 -10.0657 2.9208 H 0 0 0 0 0 0 7.2042 -12.0679 4.1440 H 0 0 0 0 0 0 4.8789 -12.0968 5.0307 H 0 0 0 0 0 0 3.3944 -10.1122 4.6878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 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 37 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 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 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC02623794 > 2_S_17_4_1_3 > -24.1327 > 0.000105068 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC02623794-778 $$$$ ZINC02624012 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.4222 1.1378 -6.1623 C 0 0 0 0 0 0 -3.9819 1.5997 -6.0831 C 0 0 0 0 0 0 -2.9444 0.7635 -6.5404 C 0 0 0 0 0 0 -1.6046 1.1908 -6.4716 C 0 0 0 0 0 0 -1.2878 2.4677 -5.9488 C 0 0 0 0 0 0 -2.3324 3.2978 -5.4895 C 0 0 0 0 0 0 -3.6717 2.8694 -5.5579 C 0 0 0 0 0 0 0.0377 2.9598 -5.8089 N 0 0 0 0 0 0 1.1933 2.4951 -6.3143 C 0 0 0 0 0 0 1.2872 1.5680 -7.1131 O 0 0 0 0 0 0 2.4498 3.2462 -5.8751 C 0 0 0 0 0 0 2.4521 3.6690 -4.0989 S 0 0 0 0 0 0 2.6752 2.0576 -3.4168 C 0 0 0 0 0 0 3.4345 1.1464 -4.0244 N 0 0 0 0 0 0 3.3960 0.0341 -3.2327 N 0 0 0 0 0 0 2.6323 0.3570 -2.1900 C 0 0 0 0 0 0 2.1414 1.6230 -2.2454 N 0 0 0 0 0 0 1.2387 2.2566 -1.2621 C 0 0 1 0 0 0 1.1723 1.5276 -0.4576 H 0 0 0 0 0 0 1.8180 3.4917 -0.5241 C 0 0 0 0 0 0 1.3324 4.8612 -1.0325 C 0 0 0 0 0 0 -0.1819 4.8882 -1.2745 C 0 0 0 0 0 0 -0.6114 3.7749 -2.2384 C 0 0 0 0 0 0 -0.2525 2.3841 -1.6884 C 0 0 1 0 0 0 -0.8394 2.2789 -0.7736 H 0 0 0 0 0 0 -0.7261 1.2595 -2.6265 C 0 0 0 0 0 0 2.3793 -0.6185 -1.1386 C 0 0 0 0 0 0 1.6640 -1.7975 -1.4158 C 0 0 0 0 0 0 1.4382 -2.7131 -0.3713 C 0 0 0 0 0 0 1.9484 -2.4171 0.9048 C 0 0 0 0 0 0 2.6436 -1.2952 1.1762 N 0 0 0 0 0 0 2.8655 -0.4265 0.1682 C 0 0 0 0 0 0 -5.8539 1.4175 -7.1236 H 0 0 0 0 0 0 -5.4895 0.0545 -6.0579 H 0 0 0 0 0 0 -6.0217 1.5892 -5.3713 H 0 0 0 0 0 0 -3.1679 -0.2126 -6.9460 H 0 0 0 0 0 0 -0.8379 0.5147 -6.8188 H 0 0 0 0 0 0 -2.1175 4.2738 -5.0800 H 0 0 0 0 0 0 -4.4589 3.5204 -5.2062 H 0 0 0 0 0 0 0.1451 3.7733 -5.2234 H 0 0 0 0 0 0 2.5097 4.1692 -6.4507 H 0 0 0 0 0 0 3.3385 2.6694 -6.1340 H 0 0 0 0 0 0 1.5207 3.4215 0.5236 H 0 0 0 0 0 0 2.9084 3.4586 -0.5144 H 0 0 0 0 0 0 1.5966 5.6284 -0.3035 H 0 0 0 0 0 0 1.8566 5.1467 -1.9402 H 0 0 0 0 0 0 -0.7097 4.7793 -0.3259 H 0 0 0 0 0 0 -0.4726 5.8595 -1.6767 H 0 0 0 0 0 0 -0.1578 3.9345 -3.2120 H 0 0 0 0 0 0 -1.6888 3.8363 -2.3983 H 0 0 0 0 0 0 -0.5733 0.2798 -2.1737 H 0 0 0 0 0 0 -1.7901 1.3518 -2.8479 H 0 0 0 0 0 0 -0.1968 1.2673 -3.5784 H 0 0 0 0 0 0 1.2908 -1.9925 -2.4110 H 0 0 0 0 0 0 0.8909 -3.6279 -0.5449 H 0 0 0 0 0 0 1.7933 -3.0978 1.7288 H 0 0 0 0 0 0 3.4303 0.4598 0.4186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 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 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 M END > ZINC02624012 > 18_S_17_24_20_19 > 24_R_18_23_26_25 > -8.98968 > 7.32535e-05 > 1 > 18_S_17_24_20_19 > 24_R_18_23_26_25 > 18_S_17_24_20_19 > 24_R_18_23_26_25 > ZINC02624012-779 $$$$ ZINC02624439 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.0011 -0.9151 -6.5670 C 0 0 0 0 0 0 -2.3619 -1.8448 -5.7050 O 0 0 0 0 0 0 -2.3040 -1.5667 -4.3550 C 0 0 0 0 0 0 -2.6045 -0.2826 -3.8271 C 0 0 0 0 0 0 -2.4891 -0.0251 -2.4475 C 0 0 0 0 0 0 -2.0867 -1.0540 -1.5798 C 0 0 0 0 0 0 -1.8022 -2.3343 -2.0810 C 0 0 0 0 0 0 -1.8891 -2.5965 -3.4665 C 0 0 0 0 0 0 -1.5551 -3.9761 -3.9574 C 0 0 0 0 0 0 -2.2879 -4.5946 -4.7257 O 0 0 0 0 0 0 -0.4010 -4.4696 -3.4923 N 0 0 0 0 0 0 0.1210 -5.7815 -3.8445 C 0 0 0 0 0 0 1.4862 -6.0467 -3.1804 C 0 0 0 0 0 0 2.5524 -5.0021 -3.5832 C 0 0 0 0 0 0 3.9199 -5.3051 -2.9477 C 0 0 0 0 0 0 4.3936 -6.7250 -3.2891 C 0 0 0 0 0 0 3.3461 -7.7667 -2.8702 C 0 0 0 0 0 0 1.9816 -7.4688 -3.5123 C 0 0 0 0 0 0 -1.8785 -0.7179 0.1676 S 0 0 0 0 0 0 -2.0792 -1.9558 0.9350 O 0 0 0 0 0 0 -2.5856 0.5249 0.5134 O 0 0 0 0 0 0 -0.1844 -0.3444 0.2761 N 0 0 0 0 0 0 0.2408 1.0556 0.2449 C 0 0 0 0 0 0 1.7305 1.0593 -0.1539 C 0 0 0 0 0 0 2.0125 -0.4098 -0.2465 C 0 0 0 0 0 0 0.8654 -1.1471 0.0286 C 0 0 0 0 0 0 0.9099 -2.5552 0.0373 C 0 0 0 0 0 0 2.1307 -3.1967 -0.2662 C 0 0 0 0 0 0 3.2867 -2.4378 -0.5653 C 0 0 0 0 0 0 3.2378 -1.0271 -0.5527 C 0 0 0 0 0 0 -4.0138 -0.6872 -6.2312 H 0 0 0 0 0 0 -2.4285 0.0093 -6.6502 H 0 0 0 0 0 0 -3.0753 -1.3463 -7.5653 H 0 0 0 0 0 0 -2.9113 0.5320 -4.4649 H 0 0 0 0 0 0 -2.7044 0.9561 -2.0501 H 0 0 0 0 0 0 -1.5166 -3.1137 -1.3908 H 0 0 0 0 0 0 0.1557 -3.8806 -2.8942 H 0 0 0 0 0 0 -0.6015 -6.5406 -3.5385 H 0 0 0 0 0 0 0.2068 -5.8527 -4.9308 H 0 0 0 0 0 0 1.3491 -5.9907 -2.0991 H 0 0 0 0 0 0 2.6540 -4.9836 -4.6694 H 0 0 0 0 0 0 2.2408 -3.9992 -3.2902 H 0 0 0 0 0 0 3.8550 -5.1977 -1.8648 H 0 0 0 0 0 0 4.6568 -4.5756 -3.2860 H 0 0 0 0 0 0 5.3433 -6.9311 -2.7938 H 0 0 0 0 0 0 4.5818 -6.8027 -4.3609 H 0 0 0 0 0 0 3.2477 -7.7738 -1.7838 H 0 0 0 0 0 0 3.6806 -8.7650 -3.1550 H 0 0 0 0 0 0 1.2528 -8.2065 -3.1735 H 0 0 0 0 0 0 2.0576 -7.5897 -4.5941 H 0 0 0 0 0 0 -0.3600 1.6262 -0.4645 H 0 0 0 0 0 0 0.0918 1.4935 1.2328 H 0 0 0 0 0 0 1.8963 1.5428 -1.1169 H 0 0 0 0 0 0 2.3581 1.5318 0.6022 H 0 0 0 0 0 0 0.0401 -3.1417 0.2925 H 0 0 0 0 0 0 2.1838 -4.2757 -0.2565 H 0 0 0 0 0 0 4.2169 -2.9399 -0.7902 H 0 0 0 0 0 0 4.1194 -0.4400 -0.7652 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 19 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02624439 > 17.6828 > 9.60374e-05 > 1 > ZINC02624439-780 $$$$ ZINC02624492 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.8876 1.6865 1.7346 C 0 0 0 0 0 0 1.5356 2.3771 1.9860 C 0 0 0 0 0 0 0.6551 2.4941 0.7336 C 0 0 0 0 0 0 1.0608 2.0491 -0.3406 O 0 0 0 0 0 0 -0.6750 3.1551 0.8861 C 0 0 0 0 0 0 -1.1312 3.6579 2.1278 C 0 0 0 0 0 0 -2.3936 4.2756 2.2331 C 0 0 0 0 0 0 -3.2288 4.4043 1.0965 C 0 0 0 0 0 0 -2.7728 3.9034 -0.1376 C 0 0 0 0 0 0 -1.5119 3.2859 -0.2444 C 0 0 0 0 0 0 -4.4740 4.9924 1.1094 O 0 0 0 0 0 0 -4.9616 5.5102 2.3476 C 0 0 0 0 0 0 -6.3520 6.1169 2.1435 C 0 0 0 0 0 0 -6.9710 6.5445 3.1159 O 0 0 0 0 0 0 -6.8083 6.1242 0.8795 N 0 0 0 0 0 0 -8.0395 6.6008 0.3560 C 0 0 0 0 0 0 -8.8787 7.5156 1.0366 C 0 0 0 0 0 0 -10.0787 7.9553 0.4447 C 0 0 0 0 0 0 -10.4585 7.4902 -0.8318 C 0 0 0 0 0 0 -9.6134 6.5950 -1.5188 C 0 0 0 0 0 0 -8.4118 6.1553 -0.9301 C 0 0 0 0 0 0 -11.7059 7.9314 -1.4523 C 0 0 0 0 0 0 -11.7337 8.4221 -2.6953 N 0 0 0 0 0 0 -13.0422 8.7528 -2.9467 N 0 0 0 0 0 0 -13.7091 8.4233 -1.8418 C 0 0 0 0 0 0 -12.9303 7.8835 -0.8750 N 0 0 0 0 0 0 -13.2675 7.4065 0.4658 C 0 0 0 0 0 0 -14.7046 6.8803 0.6094 C 0 0 0 0 0 0 -15.7777 7.9799 0.6982 C 0 0 0 0 0 0 -15.6239 9.1190 -0.3231 C 0 0 0 0 0 0 -15.1872 8.6386 -1.7141 C 0 0 0 0 0 0 2.7492 0.6698 1.3644 H 0 0 0 0 0 0 3.4784 2.2311 0.9968 H 0 0 0 0 0 0 3.4724 1.6295 2.6524 H 0 0 0 0 0 0 1.7087 3.3790 2.3783 H 0 0 0 0 0 0 0.9820 1.8234 2.7439 H 0 0 0 0 0 0 -0.5268 3.5807 3.0191 H 0 0 0 0 0 0 -2.6961 4.6427 3.2021 H 0 0 0 0 0 0 -3.3961 3.9929 -1.0153 H 0 0 0 0 0 0 -1.1879 2.9105 -1.2057 H 0 0 0 0 0 0 -5.0354 4.7182 3.0943 H 0 0 0 0 0 0 -4.2982 6.2878 2.7292 H 0 0 0 0 0 0 -6.1779 5.6744 0.2306 H 0 0 0 0 0 0 -8.6171 7.9041 2.0095 H 0 0 0 0 0 0 -10.7026 8.6623 0.9708 H 0 0 0 0 0 0 -9.8918 6.2487 -2.5043 H 0 0 0 0 0 0 -7.7824 5.4689 -1.4775 H 0 0 0 0 0 0 -12.5807 6.5965 0.7151 H 0 0 0 0 0 0 -13.0798 8.2087 1.1801 H 0 0 0 0 0 0 -14.7695 6.2689 1.5106 H 0 0 0 0 0 0 -14.9260 6.2000 -0.2145 H 0 0 0 0 0 0 -15.7799 8.4094 1.7011 H 0 0 0 0 0 0 -16.7565 7.5139 0.5754 H 0 0 0 0 0 0 -14.9224 9.8724 0.0389 H 0 0 0 0 0 0 -16.5849 9.6278 -0.4063 H 0 0 0 0 0 0 -15.4716 9.3931 -2.4488 H 0 0 0 0 0 0 -15.7104 7.7267 -2.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02624492 > 40.6133 > 0.000104679 > 1 > ZINC02624492-781 $$$$ ZINC02624742 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.0984 -3.4851 -3.7858 C 0 0 0 0 0 0 3.7581 -3.7310 -4.4971 C 0 0 0 0 0 0 2.5373 -3.1162 -3.7591 C 0 0 1 0 0 0 2.7553 -2.0557 -3.8379 H 0 0 0 0 0 0 1.2057 -3.3450 -4.5091 C 0 0 0 0 0 0 1.1668 -2.5529 -5.6766 O 0 0 0 0 0 0 2.4207 -3.5385 -2.3300 N 0 0 0 0 0 0 2.3594 -4.8684 -2.0339 C 0 0 0 0 0 0 2.1655 -5.7555 -2.8695 O 0 0 0 0 0 0 2.6273 -5.2422 -0.6066 C 0 0 0 0 0 0 2.7824 -6.5886 -0.2107 C 0 0 0 0 0 0 3.0548 -6.8990 1.1359 C 0 0 0 0 0 0 3.1718 -5.8649 2.0848 C 0 0 0 0 0 0 3.0138 -4.5223 1.6891 C 0 0 0 0 0 0 2.7419 -4.2066 0.3424 C 0 0 0 0 0 0 2.5585 -2.8723 -0.0266 N 0 0 0 0 0 0 2.3618 -2.5703 -1.2763 C 0 0 0 0 0 0 1.9064 -0.8720 -1.7992 S 0 0 0 0 0 0 1.8782 0.0101 -0.2107 C 0 0 0 0 0 0 1.5097 1.4774 -0.3672 C 0 0 0 0 0 0 2.4378 2.4447 -0.2368 C 0 0 0 0 0 0 2.1231 3.8807 -0.3975 C 0 0 0 0 0 0 2.9797 4.7514 -0.2694 O 0 0 0 0 0 0 0.8250 4.1829 -0.6954 O 0 0 0 0 0 0 -0.1584 3.2282 -0.8363 C 0 0 0 0 0 0 0.1184 1.8501 -0.6824 C 0 0 0 0 0 0 -0.9298 0.9121 -0.8289 C 0 0 0 0 0 0 -2.2355 1.3433 -1.1308 C 0 0 0 0 0 0 -2.5089 2.7163 -1.2849 C 0 0 0 0 0 0 -1.4676 3.6541 -1.1375 C 0 0 0 0 0 0 -3.9127 3.1810 -1.6149 C 0 0 0 0 0 0 5.9266 -3.8725 -4.3799 H 0 0 0 0 0 0 5.2744 -2.4204 -3.6297 H 0 0 0 0 0 0 5.1391 -3.9784 -2.8143 H 0 0 0 0 0 0 3.6262 -4.8005 -4.6628 H 0 0 0 0 0 0 3.8213 -3.2962 -5.4952 H 0 0 0 0 0 0 1.0560 -4.3937 -4.7710 H 0 0 0 0 0 0 0.3617 -3.0486 -3.8841 H 0 0 0 0 0 0 1.7880 -2.9001 -6.2997 H 0 0 0 0 0 0 2.6967 -7.3823 -0.9399 H 0 0 0 0 0 0 3.1749 -7.9292 1.4395 H 0 0 0 0 0 0 3.3799 -6.1013 3.1182 H 0 0 0 0 0 0 3.0980 -3.7350 2.4245 H 0 0 0 0 0 0 2.8756 -0.0708 0.2237 H 0 0 0 0 0 0 1.1986 -0.4752 0.4907 H 0 0 0 0 0 0 3.4645 2.1968 -0.0136 H 0 0 0 0 0 0 -0.7514 -0.1466 -0.7194 H 0 0 0 0 0 0 -3.0251 0.6141 -1.2460 H 0 0 0 0 0 0 -1.6665 4.7096 -1.2558 H 0 0 0 0 0 0 -4.0557 3.2083 -2.6955 H 0 0 0 0 0 0 -4.6569 2.5087 -1.1869 H 0 0 0 0 0 0 -4.0968 4.1803 -1.2191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 7 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 39 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02624742 > 3_S_7_5_2_4 > 14.282 > 8.24276e-05 > 1 > 3_S_7_5_2_4 > 3_S_7_5_2_4 > ZINC02624742-782 $$$$ ZINC02626010 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.6860 2.4194 8.5655 C 0 0 0 0 0 0 -3.6825 2.7133 7.1060 C 0 0 0 0 0 0 -4.4114 2.2343 6.0551 C 0 0 0 0 0 0 -3.8848 2.9519 4.9458 C 0 0 0 0 0 0 -2.9267 3.7901 5.2891 N 0 0 0 0 0 0 -2.7888 3.6430 6.6742 O 0 0 0 0 0 0 -4.2874 2.8395 3.6012 N 0 0 0 0 0 0 -5.1534 1.9840 3.0367 C 0 0 0 0 0 0 -5.8083 1.1466 3.6534 O 0 0 0 0 0 0 -5.3133 2.0784 1.5191 C 0 0 0 0 0 0 -4.0636 3.1251 0.6990 S 0 0 0 0 0 0 -3.8870 2.1847 -0.7699 C 0 0 0 0 0 0 -4.9489 1.8559 -1.5035 N 0 0 0 0 0 0 -4.4580 1.1300 -2.5546 N 0 0 0 0 0 0 -3.1354 1.0847 -2.3813 C 0 0 0 0 0 0 -2.7120 1.7190 -1.2583 N 0 0 0 0 0 0 -1.3248 1.8023 -0.7588 C 0 0 1 0 0 0 -0.7435 1.2647 -1.5058 H 0 0 0 0 0 0 -0.6946 3.2171 -0.8105 C 0 0 0 0 0 0 -0.6762 3.9775 0.5257 C 0 0 0 0 0 0 -0.1588 3.1015 1.6731 C 0 0 0 0 0 0 -0.9914 1.8218 1.8212 C 0 0 0 0 0 0 -1.0055 0.9833 0.5288 C 0 0 1 0 0 0 0.0207 0.6296 0.4091 H 0 0 0 0 0 0 -1.8765 -0.2750 0.6940 C 0 0 0 0 0 0 -2.2799 0.3906 -3.3368 C 0 0 0 0 0 0 -1.3564 1.1094 -4.1233 C 0 0 0 0 0 0 -0.5260 0.4339 -5.0396 C 0 0 0 0 0 0 -0.6143 -0.9736 -5.1837 C 0 0 0 0 0 0 -1.5475 -1.6807 -4.3992 C 0 0 0 0 0 0 -2.3787 -1.0068 -3.4837 C 0 0 0 0 0 0 0.1575 -1.7146 -6.0507 O 0 0 0 0 0 0 1.0809 -1.0272 -6.8822 C 0 0 0 0 0 0 -3.9170 3.3180 9.1375 H 0 0 0 0 0 0 -4.4292 1.6607 8.8095 H 0 0 0 0 0 0 -2.7102 2.0552 8.8863 H 0 0 0 0 0 0 -5.1944 1.4909 6.0748 H 0 0 0 0 0 0 -3.8210 3.4650 2.9612 H 0 0 0 0 0 0 -6.3089 2.4511 1.2781 H 0 0 0 0 0 0 -5.2563 1.0627 1.1253 H 0 0 0 0 0 0 -1.1714 3.8232 -1.5821 H 0 0 0 0 0 0 0.3434 3.1093 -1.1297 H 0 0 0 0 0 0 -1.6627 4.3644 0.7666 H 0 0 0 0 0 0 -0.0413 4.8592 0.4291 H 0 0 0 0 0 0 -0.1821 3.6652 2.6072 H 0 0 0 0 0 0 0.8864 2.8427 1.4978 H 0 0 0 0 0 0 -2.0007 2.0711 2.1342 H 0 0 0 0 0 0 -0.5794 1.2249 2.6362 H 0 0 0 0 0 0 -2.9181 -0.0268 0.8973 H 0 0 0 0 0 0 -1.8479 -0.8958 -0.2023 H 0 0 0 0 0 0 -1.5226 -0.8877 1.5237 H 0 0 0 0 0 0 -1.2866 2.1829 -4.0239 H 0 0 0 0 0 0 0.1687 1.0188 -5.6224 H 0 0 0 0 0 0 -1.6276 -2.7528 -4.5064 H 0 0 0 0 0 0 -3.0953 -1.5607 -2.8942 H 0 0 0 0 0 0 0.5752 -0.3162 -7.5370 H 0 0 0 0 0 0 1.8353 -0.5044 -6.2929 H 0 0 0 0 0 0 1.5989 -1.7470 -7.5158 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 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 15 26 1 0 0 0 16 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 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02626010 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > -1.18268 > 0.000118521 > 1 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > 17_S_16_23_19_18 > 23_R_17_22_25_24 > ZINC02626010-783 $$$$ ZINC02626228 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.1537 0.0888 2.8318 C 0 0 0 0 0 0 -0.9527 1.2765 2.3792 C 0 0 0 0 0 0 -1.1255 1.7986 1.0628 C 0 0 0 0 0 0 -1.9408 2.8788 1.2589 C 0 0 0 0 0 0 -2.2493 3.0104 2.5725 O 0 0 0 0 0 0 -1.6141 1.9859 3.2784 N 0 0 0 0 0 0 -2.5268 3.8906 0.3358 C 0 0 0 0 0 0 -0.5393 1.3050 -0.2325 C 0 0 0 0 0 0 -0.0640 -0.0261 -0.1114 O 0 0 0 0 0 0 0.5748 -0.6145 -1.1819 C 0 0 0 0 0 0 0.6855 -0.0158 -2.4609 C 0 0 0 0 0 0 1.3531 -0.6809 -3.5060 C 0 0 0 0 0 0 1.9296 -1.9514 -3.2880 C 0 0 0 0 0 0 1.8032 -2.5546 -2.0196 C 0 0 0 0 0 0 1.1325 -1.8939 -0.9608 C 0 0 0 0 0 0 0.9879 -2.4272 0.3037 O 0 0 0 0 0 0 1.4734 -3.7396 0.5425 C 0 0 0 0 0 0 2.6338 -2.6862 -4.3913 C 0 0 0 0 0 0 2.6387 -3.9139 -4.4398 O 0 0 0 0 0 0 3.3000 -1.9209 -5.2601 N 0 0 0 0 0 0 4.0737 -2.4377 -6.3761 C 0 0 0 0 0 0 4.4330 -1.3345 -7.3533 C 0 0 0 0 0 0 3.4104 -0.5231 -7.9139 C 0 0 0 0 0 0 3.7262 0.5139 -8.8214 C 0 0 0 0 0 0 5.0775 0.7098 -9.1459 C 0 0 0 0 0 0 6.0731 -0.0775 -8.6060 C 0 0 0 0 0 0 5.7871 -1.1139 -7.7033 C 0 0 0 0 0 0 7.2782 0.3218 -9.0845 O 0 0 0 0 0 0 7.0104 1.3918 -9.9545 C 0 0 0 0 0 0 5.6258 1.6279 -9.9809 O 0 0 0 0 0 0 0.8707 0.1459 2.4649 H 0 0 0 0 0 0 -0.1147 0.0190 3.9189 H 0 0 0 0 0 0 -0.5878 -0.8366 2.4536 H 0 0 0 0 0 0 -3.3282 3.4504 -0.2568 H 0 0 0 0 0 0 -2.9415 4.7310 0.8930 H 0 0 0 0 0 0 -1.7695 4.2784 -0.3447 H 0 0 0 0 0 0 0.2818 1.9546 -0.5393 H 0 0 0 0 0 0 -1.2918 1.3423 -1.0214 H 0 0 0 0 0 0 0.2579 0.9524 -2.6692 H 0 0 0 0 0 0 1.4056 -0.2099 -4.4768 H 0 0 0 0 0 0 2.2365 -3.5341 -1.8822 H 0 0 0 0 0 0 1.2516 -4.0224 1.5714 H 0 0 0 0 0 0 0.9915 -4.4688 -0.1104 H 0 0 0 0 0 0 2.5549 -3.7945 0.4119 H 0 0 0 0 0 0 3.3009 -0.9248 -5.1140 H 0 0 0 0 0 0 4.9737 -2.9228 -5.9943 H 0 0 0 0 0 0 3.5032 -3.2028 -6.9068 H 0 0 0 0 0 0 2.3767 -0.7007 -7.6535 H 0 0 0 0 0 0 2.9574 1.1353 -9.2564 H 0 0 0 0 0 0 6.5849 -1.7161 -7.2939 H 0 0 0 0 0 0 7.3581 1.1430 -10.9580 H 0 0 0 0 0 0 7.5280 2.2861 -9.6053 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02626228 > -4.1171 > 0.000105918 > 1 > ZINC02626228-784 $$$$ ZINC02626984 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.2338 -1.8295 2.5616 C 0 0 0 0 0 0 -0.0200 -0.9539 2.4859 C 0 0 0 0 0 0 0.1461 -0.0198 1.4244 O 0 0 0 0 0 0 -0.8652 0.8855 1.1631 C 0 0 0 0 0 0 -0.7280 1.8309 0.1152 C 0 0 0 0 0 0 -1.7879 2.7462 -0.0781 C 0 0 0 0 0 0 -2.9206 2.6857 0.7510 C 0 0 0 0 0 0 -2.9596 1.7091 1.7551 C 0 0 0 0 0 0 -1.9614 0.8325 1.9590 N 0 0 0 0 0 0 0.4810 1.8770 -0.7608 C 0 0 0 0 0 0 1.3451 0.9993 -0.8182 O 0 0 0 0 0 0 0.5514 3.0115 -1.4978 O 0 0 0 0 0 0 1.6511 3.2738 -2.3747 C 0 0 1 0 0 0 1.9287 2.3670 -2.9164 H 0 0 0 0 0 0 1.1779 4.3041 -3.4147 C 0 0 0 0 0 0 2.8812 3.7585 -1.5741 C 0 0 0 0 0 0 3.2079 4.9443 -1.6071 O 0 0 0 0 0 0 3.5336 2.8161 -0.8717 N 0 0 0 0 0 0 4.6632 2.9361 -0.0216 C 0 0 0 0 0 0 4.8693 1.9108 0.9231 C 0 0 0 0 0 0 5.9761 1.9516 1.7917 C 0 0 0 0 0 0 6.9061 3.0124 1.7275 C 0 0 0 0 0 0 6.7034 4.0318 0.7703 C 0 0 0 0 0 0 5.5960 3.9957 -0.0985 C 0 0 0 0 0 0 7.9659 3.0428 2.5691 N 0 0 0 0 0 0 9.2499 3.6755 2.2632 C 0 0 0 0 0 0 9.5019 4.8798 3.1900 C 0 0 0 0 0 0 9.4503 4.4530 4.5488 O 0 0 0 0 0 0 8.1793 3.8992 4.8797 C 0 0 0 0 0 0 7.8797 2.6792 3.9846 C 0 0 0 0 0 0 1.1489 -2.5634 3.3630 H 0 0 0 0 0 0 1.3890 -2.3687 1.6268 H 0 0 0 0 0 0 2.1206 -1.2248 2.7515 H 0 0 0 0 0 0 -0.1626 -0.4322 3.4338 H 0 0 0 0 0 0 -0.8970 -1.5787 2.3087 H 0 0 0 0 0 0 -1.7540 3.4939 -0.8571 H 0 0 0 0 0 0 -3.7435 3.3730 0.6209 H 0 0 0 0 0 0 -3.8127 1.6300 2.4127 H 0 0 0 0 0 0 0.8495 5.2274 -2.9356 H 0 0 0 0 0 0 1.9803 4.5591 -4.1079 H 0 0 0 0 0 0 0.3442 3.9163 -3.9994 H 0 0 0 0 0 0 3.0739 1.9120 -0.8709 H 0 0 0 0 0 0 4.1774 1.0837 0.9940 H 0 0 0 0 0 0 6.1127 1.1457 2.4966 H 0 0 0 0 0 0 7.3821 4.8673 0.6986 H 0 0 0 0 0 0 5.4852 4.7930 -0.8177 H 0 0 0 0 0 0 10.0409 2.9383 2.4074 H 0 0 0 0 0 0 9.3140 3.9766 1.2177 H 0 0 0 0 0 0 8.7679 5.6676 3.0129 H 0 0 0 0 0 0 10.4843 5.3083 2.9908 H 0 0 0 0 0 0 7.4023 4.6576 4.7690 H 0 0 0 0 0 0 8.1847 3.6024 5.9286 H 0 0 0 0 0 0 6.8940 2.2902 4.2395 H 0 0 0 0 0 0 8.5949 1.8819 4.1912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 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 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02626984 > 13_S_12_16_15_14 > -17.2623 > 9.00205e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC02626984-785 $$$$ ZINC02627347 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.2841 5.0587 -1.0641 C 0 0 0 0 0 0 -0.8776 3.6214 -1.4280 C 0 0 0 0 0 0 -0.2032 2.8429 -0.2758 C 0 0 0 0 0 0 0.2755 1.4303 -0.6722 C 0 0 0 0 0 0 1.4046 1.4103 -1.7144 C 0 0 0 0 0 0 -1.0532 2.7989 0.9588 C 0 0 0 0 0 0 -2.2325 2.1660 1.0054 N 0 0 0 0 0 0 -2.8390 2.2702 2.2491 N 0 0 0 0 0 0 -2.1024 2.9891 3.1043 C 0 0 0 0 0 0 -0.5778 3.5770 2.4644 S 0 0 0 0 0 0 -2.4660 3.2333 4.4475 N 0 0 0 0 0 0 -3.6630 3.1244 5.0432 C 0 0 0 0 0 0 -4.6985 2.8399 4.4481 O 0 0 0 0 0 0 -3.7531 3.3910 6.5632 C 0 0 1 0 0 0 -4.8137 3.2596 6.7889 H 0 0 0 0 0 0 -2.9952 2.3396 7.3965 C 0 0 0 0 0 0 -3.1750 2.5715 8.8920 C 0 0 0 0 0 0 -2.8722 1.5410 9.8046 C 0 0 0 0 0 0 -3.0391 1.7499 11.1868 C 0 0 0 0 0 0 -3.5103 2.9890 11.6609 C 0 0 0 0 0 0 -3.8132 4.0229 10.7544 C 0 0 0 0 0 0 -3.6433 3.8249 9.3686 C 0 0 0 0 0 0 -3.9828 4.9557 8.3955 C 0 0 0 0 0 0 -3.3783 4.7314 7.0704 N 0 0 0 0 0 0 -2.2180 5.3724 6.7756 C 0 0 0 0 0 0 -1.2566 4.8107 6.2436 O 0 0 0 0 0 0 -2.1259 6.8274 7.0479 C 0 0 0 0 0 0 -1.0255 7.6269 7.2015 C 0 0 0 0 0 0 -1.5049 8.9503 7.4112 C 0 0 0 0 0 0 -2.8669 8.8689 7.3563 C 0 0 0 0 0 0 -3.2609 7.5859 7.1285 O 0 0 0 0 0 0 -0.4269 5.6401 -0.7239 H 0 0 0 0 0 0 -1.7089 5.5696 -1.9286 H 0 0 0 0 0 0 -2.0381 5.0755 -0.2760 H 0 0 0 0 0 0 -0.2096 3.6626 -2.2875 H 0 0 0 0 0 0 -1.7639 3.0772 -1.7582 H 0 0 0 0 0 0 0.6898 3.4053 0.0000 H 0 0 0 0 0 0 0.6392 0.9221 0.2222 H 0 0 0 0 0 0 -0.5708 0.8389 -1.0256 H 0 0 0 0 0 0 1.0743 1.8015 -2.6765 H 0 0 0 0 0 0 2.2608 1.9997 -1.3851 H 0 0 0 0 0 0 1.7521 0.3907 -1.8837 H 0 0 0 0 0 0 -1.7332 3.6242 5.0332 H 0 0 0 0 0 0 -3.3549 1.3405 7.1444 H 0 0 0 0 0 0 -1.9279 2.3519 7.1725 H 0 0 0 0 0 0 -2.5128 0.5860 9.4487 H 0 0 0 0 0 0 -2.8078 0.9576 11.8840 H 0 0 0 0 0 0 -3.6408 3.1457 12.7219 H 0 0 0 0 0 0 -4.1765 4.9690 11.1293 H 0 0 0 0 0 0 -5.0667 5.0154 8.2888 H 0 0 0 0 0 0 -3.6822 5.8928 8.8644 H 0 0 0 0 0 0 0.0004 7.2888 7.1644 H 0 0 0 0 0 0 -0.9267 9.8488 7.5737 H 0 0 0 0 0 0 -3.6669 9.5904 7.4479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 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 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 M END > ZINC02627347 > 14_R_24_12_16_15 > 7.72695 > 0.00012111 > 1 > 14_R_24_12_16_15 > 14_R_24_12_16_15 > ZINC02627347-786 $$$$ ZINC02627365 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.4972 3.7926 -5.3307 C 0 0 0 0 0 0 3.9334 3.5170 -4.0492 C 0 0 0 0 0 0 3.2456 2.3283 -4.0025 C 0 0 0 0 0 0 3.2261 1.5577 -5.5716 S 0 0 0 0 0 0 4.2115 2.8231 -6.2557 C 0 0 0 0 0 0 2.4760 1.6562 -2.9272 C 0 0 0 0 0 0 1.4142 1.0927 -3.1978 O 0 0 0 0 0 0 2.9723 1.6613 -1.6657 N 0 0 0 0 0 0 4.3656 1.9470 -1.3101 C 0 0 0 0 0 0 4.5345 1.5053 0.1441 C 0 0 0 0 0 0 3.1264 1.5013 0.7138 C 0 0 0 0 0 0 2.2108 1.2077 -0.4901 C 0 0 1 0 0 0 2.0534 0.1324 -0.5884 H 0 0 0 0 0 0 0.8643 1.9463 -0.3361 C 0 0 0 0 0 0 0.8549 3.1724 -0.2250 O 0 0 0 0 0 0 -0.2354 1.1750 -0.2957 N 0 0 0 0 0 0 -1.5923 1.5741 -0.1741 C 0 0 0 0 0 0 -2.0689 2.8346 -0.6124 C 0 0 0 0 0 0 -3.4328 3.1630 -0.4818 C 0 0 0 0 0 0 -4.3242 2.2336 0.0853 C 0 0 0 0 0 0 -3.8664 0.9690 0.5014 C 0 0 0 0 0 0 -2.5030 0.6394 0.3664 C 0 0 0 0 0 0 -6.0566 2.6592 0.2720 S 0 0 0 0 0 0 -6.4016 3.6792 -0.7287 O 0 0 0 0 0 0 -6.8338 1.4169 0.3925 O 0 0 0 0 0 0 -6.1003 3.4318 1.8153 N 0 0 0 0 0 0 -5.9641 2.6549 3.0495 C 0 0 0 0 0 0 -5.1078 3.5260 3.9720 C 0 0 0 0 0 0 -5.3959 4.9477 3.4966 C 0 0 0 0 0 0 -5.5799 4.7896 1.9865 C 0 0 0 0 0 0 5.0730 4.6860 -5.5276 H 0 0 0 0 0 0 4.0408 4.2000 -3.2200 H 0 0 0 0 0 0 4.4978 2.7792 -7.2972 H 0 0 0 0 0 0 4.5406 3.0203 -1.3772 H 0 0 0 0 0 0 5.0730 1.4415 -1.9701 H 0 0 0 0 0 0 5.2191 2.1434 0.7046 H 0 0 0 0 0 0 4.9353 0.4909 0.1690 H 0 0 0 0 0 0 2.9222 2.4857 1.1403 H 0 0 0 0 0 0 3.0039 0.7724 1.5154 H 0 0 0 0 0 0 -0.0695 0.1838 -0.3606 H 0 0 0 0 0 0 -1.4049 3.5579 -1.0633 H 0 0 0 0 0 0 -3.8015 4.1213 -0.8173 H 0 0 0 0 0 0 -4.5666 0.2599 0.9184 H 0 0 0 0 0 0 -2.1645 -0.3345 0.6889 H 0 0 0 0 0 0 -6.9577 2.4848 3.4663 H 0 0 0 0 0 0 -5.5086 1.6822 2.8610 H 0 0 0 0 0 0 -4.0522 3.2940 3.8232 H 0 0 0 0 0 0 -5.3389 3.3765 5.0271 H 0 0 0 0 0 0 -4.6043 5.6519 3.7546 H 0 0 0 0 0 0 -6.3239 5.3066 3.9441 H 0 0 0 0 0 0 -4.6235 4.8821 1.4715 H 0 0 0 0 0 0 -6.2669 5.5225 1.5607 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02627365 > 12_S_8_14_11_13 > 25.6888 > 9.88767e-05 > 1 > 12_S_8_14_11_13 > 12_S_8_14_11_13 > ZINC02627365-787 $$$$ ZINC02628079 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -3.1199 2.9565 -4.6493 C 0 0 0 0 0 0 -1.7852 3.3733 -4.0673 C 0 0 0 0 0 0 -0.6309 2.6050 -4.3196 C 0 0 0 0 0 0 0.6098 3.0005 -3.7851 C 0 0 0 0 0 0 0.6995 4.1595 -2.9895 C 0 0 0 0 0 0 -0.4570 4.9269 -2.7138 C 0 0 0 0 0 0 -1.6938 4.5321 -3.2686 C 0 0 0 0 0 0 -0.3792 6.1721 -1.8792 C 0 0 0 0 0 0 -1.1294 7.1263 -2.0745 O 0 0 0 0 0 0 0.5148 6.1429 -0.8891 N 0 0 0 0 0 0 0.8770 7.2728 -0.0471 C 0 0 0 0 0 0 2.3867 7.4894 -0.1360 C 0 0 0 0 0 0 3.1198 6.5160 -0.3175 O 0 0 0 0 0 0 2.8165 8.7521 0.0247 N 0 0 0 0 0 0 4.1457 9.2532 -0.0065 C 0 0 0 0 0 0 5.2113 8.5990 -0.6707 C 0 0 0 0 0 0 6.5004 9.1663 -0.6775 C 0 0 0 0 0 0 6.7450 10.3924 -0.0240 C 0 0 0 0 0 0 5.6795 11.0553 0.6186 C 0 0 0 0 0 0 4.3888 10.4918 0.6245 C 0 0 0 0 0 0 8.0798 10.9878 -0.0158 C 0 0 0 0 0 0 8.2789 12.2609 -0.3707 N 0 0 0 0 0 0 9.6304 12.4791 -0.2700 N 0 0 0 0 0 0 10.1450 11.3255 0.1524 C 0 0 0 0 0 0 9.2207 10.3563 0.3510 N 0 0 0 0 0 0 9.3722 8.9711 0.7955 C 0 0 0 0 0 0 10.5784 8.7288 1.7170 C 0 0 0 0 0 0 11.9331 8.6740 0.9887 C 0 0 0 0 0 0 12.1517 9.7806 -0.0563 C 0 0 0 0 0 0 11.6160 11.1505 0.3823 C 0 0 0 0 0 0 -3.6489 2.3082 -3.9505 H 0 0 0 0 0 0 -3.7443 3.8275 -4.8506 H 0 0 0 0 0 0 -2.9854 2.4162 -5.5867 H 0 0 0 0 0 0 -0.6905 1.7151 -4.9297 H 0 0 0 0 0 0 1.4955 2.4169 -3.9911 H 0 0 0 0 0 0 1.6647 4.4570 -2.6045 H 0 0 0 0 0 0 -2.5758 5.1274 -3.0752 H 0 0 0 0 0 0 1.1198 5.3376 -0.8241 H 0 0 0 0 0 0 0.3462 8.1823 -0.3350 H 0 0 0 0 0 0 0.6065 7.0495 0.9849 H 0 0 0 0 0 0 2.1005 9.4307 0.2302 H 0 0 0 0 0 0 5.0599 7.6667 -1.1944 H 0 0 0 0 0 0 7.3001 8.6618 -1.1988 H 0 0 0 0 0 0 5.8584 12.0039 1.1053 H 0 0 0 0 0 0 3.5914 11.0221 1.1244 H 0 0 0 0 0 0 8.4673 8.6930 1.3373 H 0 0 0 0 0 0 9.4246 8.3258 -0.0818 H 0 0 0 0 0 0 10.4377 7.7838 2.2436 H 0 0 0 0 0 0 10.5980 9.4912 2.4975 H 0 0 0 0 0 0 12.0472 7.7056 0.4994 H 0 0 0 0 0 0 12.7262 8.7212 1.7365 H 0 0 0 0 0 0 11.7055 9.5042 -1.0131 H 0 0 0 0 0 0 13.2232 9.8592 -0.2434 H 0 0 0 0 0 0 12.1297 11.9250 -0.1889 H 0 0 0 0 0 0 11.8432 11.3496 1.4297 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02628079 > -2.93703 > 5.5929e-05 > 1 > ZINC02628079-788 $$$$ ZINC02628509 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.9124 4.1805 2.6659 C 0 0 0 0 0 0 1.2621 4.4242 1.3735 N 0 0 0 0 0 0 -0.2040 4.4717 1.4128 C 0 0 0 0 0 0 2.0212 3.8025 -0.0510 S 0 0 0 0 0 0 3.4662 4.0347 0.0889 O 0 0 0 0 0 0 1.2785 4.3278 -1.2057 O 0 0 0 0 0 0 1.7143 2.0404 0.0698 C 0 0 0 0 0 0 0.5236 1.5016 -0.4525 C 0 0 0 0 0 0 0.2789 0.1175 -0.3459 C 0 0 0 0 0 0 1.2275 -0.7337 0.2664 C 0 0 0 0 0 0 2.4185 -0.1779 0.7954 C 0 0 0 0 0 0 2.6634 1.2070 0.6923 C 0 0 0 0 0 0 0.9378 -2.2037 0.3845 C 0 0 0 0 0 0 -0.2173 -2.5960 0.5345 O 0 0 0 0 0 0 2.0072 -2.9977 0.2411 N 0 0 0 0 0 0 2.0629 -4.4022 0.3276 C 0 0 0 0 0 0 3.2427 -4.9984 0.1643 N 0 0 0 0 0 0 3.1749 -6.3967 0.2739 C 0 0 0 0 0 0 1.8917 -6.8245 0.5336 C 0 0 0 0 0 0 0.7427 -5.5184 0.6449 S 0 0 0 0 0 0 4.3903 -7.2115 0.1126 C 0 0 0 0 0 0 4.3043 -8.6193 0.0421 C 0 0 0 0 0 0 5.4638 -9.4032 -0.1085 C 0 0 0 0 0 0 6.7319 -8.7950 -0.1923 C 0 0 0 0 0 0 6.8336 -7.3842 -0.1197 C 0 0 0 0 0 0 5.6655 -6.6074 0.0296 C 0 0 0 0 0 0 8.1775 -6.6768 -0.2230 C 0 0 0 0 0 0 9.3794 -7.6066 -0.0061 C 0 0 0 0 0 0 9.2159 -8.9123 -0.7902 C 0 0 0 0 0 0 7.9643 -9.6767 -0.3369 C 0 0 0 0 0 0 2.9807 4.3906 2.5969 H 0 0 0 0 0 0 1.4957 4.8278 3.4378 H 0 0 0 0 0 0 1.7837 3.1411 2.9686 H 0 0 0 0 0 0 -0.6159 3.4729 1.5591 H 0 0 0 0 0 0 -0.5494 5.1178 2.2201 H 0 0 0 0 0 0 -0.5948 4.8725 0.4764 H 0 0 0 0 0 0 -0.1938 2.1547 -0.9287 H 0 0 0 0 0 0 -0.6403 -0.2957 -0.7392 H 0 0 0 0 0 0 3.1470 -0.8011 1.2944 H 0 0 0 0 0 0 3.5706 1.6394 1.0899 H 0 0 0 0 0 0 2.8833 -2.5434 0.0501 H 0 0 0 0 0 0 1.5470 -7.8366 0.6712 H 0 0 0 0 0 0 3.3472 -9.1138 0.0985 H 0 0 0 0 0 0 5.3756 -10.4788 -0.1585 H 0 0 0 0 0 0 5.7526 -5.5321 0.0795 H 0 0 0 0 0 0 8.2377 -6.2304 -1.2164 H 0 0 0 0 0 0 8.2138 -5.8532 0.4912 H 0 0 0 0 0 0 10.3019 -7.0983 -0.2882 H 0 0 0 0 0 0 9.4668 -7.8410 1.0557 H 0 0 0 0 0 0 9.1300 -8.6778 -1.8522 H 0 0 0 0 0 0 10.0993 -9.5422 -0.6825 H 0 0 0 0 0 0 8.1526 -10.1397 0.6324 H 0 0 0 0 0 0 7.7544 -10.4884 -1.0346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02628509 > -13.3149 > 8.6425e-05 > 1 > ZINC02628509-789 $$$$ ZINC02628786 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3995 5.4609 -1.8732 C 0 0 0 0 0 0 2.4796 5.5020 -0.6298 C 0 0 2 0 0 0 3.1247 5.3232 0.2330 H 0 0 0 0 0 0 1.4454 4.3638 -0.6697 C 0 0 0 0 0 0 0.2585 4.6163 -0.8766 O 0 0 0 0 0 0 1.9323 3.1325 -0.4674 N 0 0 0 0 0 0 1.2292 1.9117 -0.4513 C 0 0 0 0 0 0 1.9172 0.7899 -0.2436 N 0 0 0 0 0 0 1.1132 -0.3609 -0.2485 C 0 0 0 0 0 0 -0.2114 -0.0551 -0.4700 C 0 0 0 0 0 0 -0.4949 1.6525 -0.6758 S 0 0 0 0 0 0 1.7192 -1.6859 -0.0324 C 0 0 0 0 0 0 0.9169 -2.8485 -0.0100 C 0 0 0 0 0 0 1.4895 -4.1197 0.1954 C 0 0 0 0 0 0 2.8863 -4.2554 0.3840 C 0 0 0 0 0 0 3.6858 -3.0972 0.3616 C 0 0 0 0 0 0 3.1125 -1.8274 0.1563 C 0 0 0 0 0 0 3.5303 -5.4553 0.5908 O 0 0 0 0 0 0 2.7477 -6.6397 0.6189 C 0 0 0 0 0 0 1.7988 6.8021 -0.4208 N 0 0 0 0 0 0 1.4479 7.2137 0.8066 C 0 0 0 0 0 0 1.7313 6.6484 1.8634 O 0 0 0 0 0 0 0.6455 8.5094 0.7681 C 0 0 1 0 0 0 -0.3568 8.2852 1.1355 H 0 0 0 0 0 0 1.2578 9.6227 1.6543 C 0 0 0 0 0 0 0.9340 11.0081 1.1347 C 0 0 0 0 0 0 0.8563 11.2634 -0.1791 C 0 0 0 0 0 0 1.0882 10.1798 -1.2116 C 0 0 0 0 0 0 0.5561 8.8026 -0.7425 C 0 0 1 0 0 0 -0.4868 8.7123 -1.0492 H 0 0 0 0 0 0 1.3160 7.6325 -1.3616 C 0 0 0 0 0 0 1.4450 7.5248 -2.5803 O 0 0 0 0 0 0 4.0300 4.5715 -1.8661 H 0 0 0 0 0 0 2.8323 5.4353 -2.8049 H 0 0 0 0 0 0 4.0627 6.3256 -1.9066 H 0 0 0 0 0 0 2.9220 3.0550 -0.3073 H 0 0 0 0 0 0 -1.0487 -0.7312 -0.5266 H 0 0 0 0 0 0 -0.1504 -2.7790 -0.1498 H 0 0 0 0 0 0 0.8334 -4.9761 0.2040 H 0 0 0 0 0 0 4.7529 -3.1852 0.5041 H 0 0 0 0 0 0 3.7552 -0.9596 0.1449 H 0 0 0 0 0 0 3.3988 -7.4968 0.7907 H 0 0 0 0 0 0 2.0158 -6.6147 1.4273 H 0 0 0 0 0 0 2.2344 -6.8009 -0.3300 H 0 0 0 0 0 0 0.8735 9.5257 2.6705 H 0 0 0 0 0 0 2.3430 9.5301 1.7245 H 0 0 0 0 0 0 0.8223 11.8039 1.8581 H 0 0 0 0 0 0 0.6807 12.2691 -0.5357 H 0 0 0 0 0 0 2.1560 10.1436 -1.4346 H 0 0 0 0 0 0 0.5890 10.4607 -2.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 20 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 31 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 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC02628786 > 2_R_20_4_1_3 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > -15.9201 > 0.00011117 > 1 > 2_R_20_4_1_3 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > 2_R_20_4_1_3 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > ZINC02628786-790 $$$$ ZINC02629019 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3273 -8.2460 0.4443 C 0 0 0 0 0 0 1.8187 -6.8397 0.3225 C 0 0 0 0 0 0 3.1056 -6.3987 0.0815 C 0 0 0 0 0 0 3.1850 -5.0014 -0.0077 N 0 0 0 0 0 0 2.0116 -4.4013 0.1742 C 0 0 0 0 0 0 0.6869 -5.5170 0.4695 S 0 0 0 0 0 0 1.9644 -2.9942 0.1195 N 0 0 0 0 0 0 0.9001 -2.1980 0.2866 C 0 0 0 0 0 0 -0.2569 -2.5879 0.4279 O 0 0 0 0 0 0 1.1965 -0.7271 0.1999 C 0 0 0 0 0 0 0.2479 0.1424 -0.3860 C 0 0 0 0 0 0 0.4987 1.5274 -0.4630 C 0 0 0 0 0 0 1.6959 2.0485 0.0627 C 0 0 0 0 0 0 2.6451 1.1965 0.6592 C 0 0 0 0 0 0 2.3939 -0.1892 0.7328 C 0 0 0 0 0 0 2.0107 3.8113 -0.0208 S 0 0 0 0 0 0 3.4581 4.0330 0.1101 O 0 0 0 0 0 0 1.2595 4.3666 -1.1558 O 0 0 0 0 0 0 1.2688 4.4039 1.4250 N 0 0 0 0 0 0 1.9307 4.1283 2.7050 C 0 0 0 0 0 0 -0.1966 4.4576 1.4800 C 0 0 0 0 0 0 4.3351 -7.1828 -0.0858 C 0 0 0 0 0 0 4.5968 -8.3031 0.7309 C 0 0 0 0 0 0 5.7761 -9.0559 0.5633 C 0 0 0 0 0 0 6.7202 -8.6972 -0.4302 C 0 0 0 0 0 0 6.4570 -7.5760 -1.2407 C 0 0 0 0 0 0 5.2784 -6.8240 -1.0715 C 0 0 0 0 0 0 7.8967 -9.3740 -0.6648 O 0 0 0 0 0 0 8.1904 -10.5064 0.1401 C 0 0 0 0 0 0 1.4407 -8.6095 1.4655 H 0 0 0 0 0 0 0.2719 -8.3160 0.1799 H 0 0 0 0 0 0 1.8773 -8.9134 -0.2198 H 0 0 0 0 0 0 2.8429 -2.5400 -0.0616 H 0 0 0 0 0 0 -0.6763 -0.2570 -0.7820 H 0 0 0 0 0 0 -0.2188 2.1946 -0.9190 H 0 0 0 0 0 0 3.5574 1.6154 1.0597 H 0 0 0 0 0 0 3.1232 -0.8268 1.2121 H 0 0 0 0 0 0 2.9993 4.3349 2.6300 H 0 0 0 0 0 0 1.5249 4.7601 3.4953 H 0 0 0 0 0 0 1.8000 3.0829 2.9856 H 0 0 0 0 0 0 -0.5945 4.8818 0.5570 H 0 0 0 0 0 0 -0.6120 3.4577 1.6073 H 0 0 0 0 0 0 -0.5308 5.0865 2.3053 H 0 0 0 0 0 0 3.8949 -8.5842 1.5012 H 0 0 0 0 0 0 5.9339 -9.9030 1.2127 H 0 0 0 0 0 0 7.1695 -7.2904 -2.0008 H 0 0 0 0 0 0 5.0957 -5.9676 -1.7042 H 0 0 0 0 0 0 8.2721 -10.2361 1.1937 H 0 0 0 0 0 0 7.4357 -11.2852 0.0230 H 0 0 0 0 0 0 9.1479 -10.9270 -0.1670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 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 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02629019 > -8.57648 > 6.78257e-05 > 1 > ZINC02629019-791 $$$$ ZINC02629253 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.1617 -1.0053 -1.8834 C 0 0 0 0 0 0 3.7669 -0.7148 -0.4221 C 0 0 1 0 0 0 3.7888 -1.9859 0.4315 C 0 0 0 0 0 0 3.0627 -2.9654 0.2530 O 0 0 0 0 0 0 4.7107 -1.8485 1.3848 N 0 0 0 0 0 0 5.2955 -0.6482 1.3252 C 0 0 0 0 0 0 6.1173 -0.1956 2.1165 O 0 0 0 0 0 0 4.8388 -0.0028 0.2510 N 0 0 0 0 0 0 4.9355 -2.8236 2.4559 C 0 0 0 0 0 0 6.0086 -3.8579 2.0640 C 0 0 0 0 0 0 6.6182 -3.6633 1.0083 O 0 0 0 0 0 0 6.2587 -4.9186 2.8891 N 0 0 0 0 0 0 5.6936 -4.9937 4.2481 C 0 0 0 0 0 0 6.8314 -5.0112 5.2748 C 0 0 0 0 0 0 7.7564 -6.2146 5.0614 C 0 0 0 0 0 0 7.9349 -6.5988 3.5999 C 0 0 0 0 0 0 7.1939 -5.9663 2.5620 C 0 0 0 0 0 0 7.3669 -6.4336 1.2329 C 0 0 0 0 0 0 8.2787 -7.4639 0.9379 C 0 0 0 0 0 0 9.0253 -8.0590 1.9683 C 0 0 0 0 0 0 8.8475 -7.6303 3.2950 C 0 0 0 0 0 0 2.4017 -0.0104 -0.3150 C 0 0 0 0 0 0 1.2555 -0.6124 -0.8779 C 0 0 0 0 0 0 -0.0006 0.0138 -0.7999 C 0 0 0 0 0 0 -0.1428 1.2660 -0.1558 C 0 0 0 0 0 0 0.9938 1.8843 0.4118 C 0 0 0 0 0 0 2.2559 1.2441 0.3259 C 0 0 0 0 0 0 0.7963 3.1032 1.0282 O 0 0 0 0 0 0 1.9012 3.7428 1.6481 C 0 0 0 0 0 0 -1.3443 1.9347 -0.0425 O 0 0 0 0 0 0 -2.5066 1.3372 -0.5961 C 0 0 0 0 0 0 4.2281 -0.0853 -2.4642 H 0 0 0 0 0 0 5.1285 -1.5080 -1.9439 H 0 0 0 0 0 0 3.4362 -1.6539 -2.3750 H 0 0 0 0 0 0 5.1494 0.9175 -0.0109 H 0 0 0 0 0 0 5.2505 -2.3058 3.3631 H 0 0 0 0 0 0 4.0002 -3.3377 2.6830 H 0 0 0 0 0 0 4.9995 -4.2009 4.5158 H 0 0 0 0 0 0 5.1166 -5.9168 4.3224 H 0 0 0 0 0 0 7.4105 -4.0931 5.1623 H 0 0 0 0 0 0 6.4461 -5.0077 6.2949 H 0 0 0 0 0 0 8.7302 -6.0259 5.5153 H 0 0 0 0 0 0 7.3374 -7.0822 5.5728 H 0 0 0 0 0 0 6.7996 -6.0132 0.4155 H 0 0 0 0 0 0 8.4019 -7.7973 -0.0821 H 0 0 0 0 0 0 9.7255 -8.8502 1.7426 H 0 0 0 0 0 0 9.4124 -8.1045 4.0845 H 0 0 0 0 0 0 1.3293 -1.5732 -1.3677 H 0 0 0 0 0 0 -0.8438 -0.4926 -1.2427 H 0 0 0 0 0 0 3.1210 1.7186 0.7575 H 0 0 0 0 0 0 1.5667 4.6761 2.1008 H 0 0 0 0 0 0 2.3262 3.1264 2.4414 H 0 0 0 0 0 0 2.6776 3.9892 0.9227 H 0 0 0 0 0 0 -2.4113 1.2034 -1.6744 H 0 0 0 0 0 0 -2.7223 0.3759 -0.1280 H 0 0 0 0 0 0 -3.3628 1.9883 -0.4199 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 8 1 0 0 0 2 3 1 0 0 0 2 22 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02629253 > 2_R_8_3_22_1 > 8.48574 > 8.92292e-05 > 1 > 2_R_8_3_22_1 > 2_R_8_3_22_1 > ZINC02629253-792 $$$$ ZINC02630624 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.5201 4.0517 0.2708 C 0 0 0 0 0 0 1.3619 3.4021 -0.2317 O 0 0 0 0 0 0 1.3365 2.0247 -0.2288 C 0 0 0 0 0 0 0.1803 1.4077 -0.7456 C 0 0 0 0 0 0 0.0648 0.0051 -0.7836 C 0 0 0 0 0 0 1.1127 -0.8035 -0.2997 C 0 0 0 0 0 0 2.2747 -0.1968 0.2187 C 0 0 0 0 0 0 2.3879 1.2069 0.2551 C 0 0 0 0 0 0 0.9939 -2.3143 -0.3433 C 0 0 0 0 0 0 1.5570 -2.8975 -1.6470 C 0 0 0 0 0 0 1.4336 -4.3495 -1.6683 N 0 0 0 0 0 0 1.8933 -5.1160 -2.6626 C 0 0 0 0 0 0 2.4479 -4.6668 -3.6611 O 0 0 0 0 0 0 1.6316 -6.5859 -2.5223 C 0 0 0 0 0 0 1.7253 -7.2315 -1.2698 C 0 0 0 0 0 0 1.5107 -8.6201 -1.1730 C 0 0 0 0 0 0 1.2072 -9.3873 -2.3167 C 0 0 0 0 0 0 1.1170 -8.7435 -3.5790 C 0 0 0 0 0 0 1.3343 -7.3520 -3.6689 C 0 0 0 0 0 0 0.7339 -9.6021 -5.1224 S 0 0 0 0 0 0 -0.0424 -10.8203 -4.8548 O 0 0 0 0 0 0 0.2349 -8.6096 -6.0862 O 0 0 0 0 0 0 2.2851 -10.0982 -5.6999 N 0 0 0 0 0 0 3.2210 -9.1394 -6.2921 C 0 0 0 0 0 0 4.6103 -9.6545 -5.9059 C 0 0 0 0 0 0 4.4011 -11.1537 -5.7016 C 0 0 0 0 0 0 2.9891 -11.2422 -5.1214 C 0 0 0 0 0 0 0.9915 -11.0874 -2.0890 Cl 0 0 0 0 0 0 3.4074 3.7872 -0.3060 H 0 0 0 0 0 0 2.3881 5.1310 0.1953 H 0 0 0 0 0 0 2.6865 3.8129 1.3220 H 0 0 0 0 0 0 -0.6264 2.0218 -1.1185 H 0 0 0 0 0 0 -0.8316 -0.4424 -1.1881 H 0 0 0 0 0 0 3.0877 -0.8038 0.5896 H 0 0 0 0 0 0 3.2934 1.6323 0.6591 H 0 0 0 0 0 0 1.5185 -2.7332 0.5166 H 0 0 0 0 0 0 -0.0559 -2.5884 -0.2284 H 0 0 0 0 0 0 1.0285 -2.4789 -2.5059 H 0 0 0 0 0 0 2.6072 -2.6208 -1.7591 H 0 0 0 0 0 0 0.9378 -4.8018 -0.9177 H 0 0 0 0 0 0 1.9809 -6.6741 -0.3797 H 0 0 0 0 0 0 1.5895 -9.1093 -0.2127 H 0 0 0 0 0 0 1.2723 -6.8675 -4.6337 H 0 0 0 0 0 0 3.0790 -9.1347 -7.3738 H 0 0 0 0 0 0 3.0416 -8.1278 -5.9261 H 0 0 0 0 0 0 4.9261 -9.1943 -4.9686 H 0 0 0 0 0 0 5.3660 -9.4309 -6.6596 H 0 0 0 0 0 0 5.1536 -11.6052 -5.0544 H 0 0 0 0 0 0 4.4347 -11.6663 -6.6642 H 0 0 0 0 0 0 3.0164 -11.1433 -4.0369 H 0 0 0 0 0 0 2.4806 -12.1756 -5.3680 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 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 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02630624 > 11.6573 > 9.2546e-05 > 1 > ZINC02630624-793 $$$$ ZINC02630709 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.0336 7.5324 -5.0045 C 0 0 0 0 0 0 6.9814 7.5969 -3.8952 C 0 0 1 0 0 0 6.9834 6.6424 -3.3681 H 0 0 0 0 0 0 7.2466 8.7502 -2.9072 C 0 0 0 0 0 0 6.1460 8.8758 -1.9390 N 0 0 0 0 0 0 4.8072 8.8983 -2.5530 C 0 0 0 0 0 0 4.6422 7.7549 -3.5779 C 0 0 2 0 0 0 4.6471 6.7896 -3.0738 H 0 0 0 0 0 0 5.7143 7.7857 -4.5126 O 0 0 0 0 0 0 3.3331 7.8661 -4.3620 C 0 0 0 0 0 0 6.3406 8.2287 -0.3472 S 0 0 0 0 0 0 5.2009 8.6975 0.4539 O 0 0 0 0 0 0 7.7198 8.5172 0.0732 O 0 0 0 0 0 0 6.1785 6.4586 -0.5738 C 0 0 0 0 0 0 7.3287 5.6627 -0.7370 C 0 0 0 0 0 0 7.1917 4.2752 -0.9406 C 0 0 0 0 0 0 5.9086 3.6906 -0.9746 C 0 0 0 0 0 0 4.7528 4.4870 -0.7861 C 0 0 0 0 0 0 4.8980 5.8761 -0.5825 C 0 0 0 0 0 0 3.3770 3.8946 -0.8585 C 0 0 0 0 0 0 2.4552 4.5458 -1.3455 O 0 0 0 0 0 0 3.2611 2.6825 -0.2911 N 0 0 0 0 0 0 2.1276 1.8295 -0.2037 C 0 0 0 0 0 0 2.1945 0.7623 0.7285 C 0 0 0 0 0 0 1.1242 -0.1472 0.8728 C 0 0 0 0 0 0 -0.0100 0.0270 0.0637 C 0 0 0 0 0 0 -0.0821 1.0619 -0.8580 C 0 0 0 0 0 0 0.9727 1.9768 -1.0168 C 0 0 0 0 0 0 -1.3847 1.0445 -1.6094 C 0 0 0 0 0 0 -2.2179 -0.0349 -0.8772 C 0 0 0 0 0 0 -1.2555 -0.8160 0.0498 C 0 0 0 0 0 0 8.0488 8.4539 -5.5869 H 0 0 0 0 0 0 9.0311 7.3763 -4.5936 H 0 0 0 0 0 0 7.8228 6.7112 -5.6898 H 0 0 0 0 0 0 7.3311 9.6909 -3.4523 H 0 0 0 0 0 0 8.1957 8.6088 -2.3893 H 0 0 0 0 0 0 4.0346 8.8456 -1.7849 H 0 0 0 0 0 0 4.6784 9.8596 -3.0514 H 0 0 0 0 0 0 3.2841 8.8015 -4.9198 H 0 0 0 0 0 0 3.2397 7.0477 -5.0760 H 0 0 0 0 0 0 2.4714 7.8235 -3.6952 H 0 0 0 0 0 0 8.3056 6.1241 -0.7152 H 0 0 0 0 0 0 8.0710 3.6626 -1.0820 H 0 0 0 0 0 0 5.8209 2.6297 -1.1640 H 0 0 0 0 0 0 4.0282 6.5054 -0.4512 H 0 0 0 0 0 0 4.0935 2.3564 0.1702 H 0 0 0 0 0 0 3.0684 0.6334 1.3499 H 0 0 0 0 0 0 1.1763 -0.9553 1.5877 H 0 0 0 0 0 0 0.8802 2.7612 -1.7530 H 0 0 0 0 0 0 -1.8675 2.0223 -1.5917 H 0 0 0 0 0 0 -1.1980 0.7662 -2.6471 H 0 0 0 0 0 0 -2.9556 0.4711 -0.2531 H 0 0 0 0 0 0 -2.7694 -0.6817 -1.5600 H 0 0 0 0 0 0 -1.0208 -1.7988 -0.3603 H 0 0 0 0 0 0 -1.6623 -0.9438 1.0536 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02630709 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -0.674273 > 6.24147e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC02630709-794 $$$$ ZINC02631999 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.4876 4.1853 0.4375 C 0 0 0 0 0 0 1.3186 3.5511 -0.0596 O 0 0 0 0 0 0 1.2891 2.1741 -0.0894 C 0 0 0 0 0 0 0.1212 1.5727 -0.5983 C 0 0 0 0 0 0 0.0008 0.1716 -0.6679 C 0 0 0 0 0 0 1.0556 -0.6510 -0.2242 C 0 0 0 0 0 0 2.2291 -0.0599 0.2859 C 0 0 0 0 0 0 2.3473 1.3422 0.3540 C 0 0 0 0 0 0 0.9318 -2.1601 -0.3019 C 0 0 0 0 0 0 1.4826 -2.7147 -1.6232 C 0 0 0 0 0 0 1.3524 -4.1649 -1.6776 N 0 0 0 0 0 0 1.8158 -4.9144 -2.6834 C 0 0 0 0 0 0 2.3761 -4.4441 -3.6698 O 0 0 0 0 0 0 1.5407 -6.3867 -2.5733 C 0 0 0 0 0 0 1.5789 -7.0454 -1.3201 C 0 0 0 0 0 0 1.3359 -8.4320 -1.2385 C 0 0 0 0 0 0 1.0636 -9.1641 -2.4102 C 0 0 0 0 0 0 1.0319 -8.5225 -3.6626 C 0 0 0 0 0 0 1.2783 -7.1367 -3.7424 C 0 0 0 0 0 0 0.7643 -10.9278 -2.3067 S 0 0 0 0 0 0 0.3791 -11.2537 -0.9254 O 0 0 0 0 0 0 -0.0807 -11.3275 -3.4418 O 0 0 0 0 0 0 2.3425 -11.5874 -2.5708 N 0 0 0 0 0 0 2.8659 -11.6919 -3.9441 C 0 0 0 0 0 0 3.0949 -13.1610 -4.3320 C 0 0 0 0 0 0 4.4328 -13.7317 -3.8413 C 0 0 0 0 0 0 4.5983 -13.7170 -2.3151 C 0 0 0 0 0 0 4.6449 -12.2972 -1.7274 C 0 0 0 0 0 0 3.2582 -11.6998 -1.4179 C 0 0 0 0 0 0 2.3574 5.2664 0.3913 H 0 0 0 0 0 0 2.6726 3.9200 1.4793 H 0 0 0 0 0 0 3.3634 3.9331 -0.1618 H 0 0 0 0 0 0 -0.6908 2.1976 -0.9403 H 0 0 0 0 0 0 -0.9045 -0.2639 -1.0653 H 0 0 0 0 0 0 3.0473 -0.6781 0.6261 H 0 0 0 0 0 0 3.2617 1.7553 0.7505 H 0 0 0 0 0 0 1.4624 -2.6003 0.5437 H 0 0 0 0 0 0 -0.1176 -2.4344 -0.1845 H 0 0 0 0 0 0 0.9497 -2.2743 -2.4682 H 0 0 0 0 0 0 2.5332 -2.4400 -1.7364 H 0 0 0 0 0 0 0.8495 -4.6336 -0.9418 H 0 0 0 0 0 0 1.8068 -6.4990 -0.4164 H 0 0 0 0 0 0 1.3605 -8.9427 -0.2864 H 0 0 0 0 0 0 0.8203 -9.0976 -4.5524 H 0 0 0 0 0 0 1.2629 -6.6435 -4.7050 H 0 0 0 0 0 0 2.1338 -11.2691 -4.6328 H 0 0 0 0 0 0 3.7632 -11.0855 -4.0666 H 0 0 0 0 0 0 3.0739 -13.2388 -5.4196 H 0 0 0 0 0 0 2.2647 -13.7743 -3.9773 H 0 0 0 0 0 0 5.2553 -13.1857 -4.3048 H 0 0 0 0 0 0 4.5221 -14.7598 -4.1943 H 0 0 0 0 0 0 5.5332 -14.2238 -2.0732 H 0 0 0 0 0 0 3.8088 -14.3003 -1.8388 H 0 0 0 0 0 0 5.2303 -11.6320 -2.3626 H 0 0 0 0 0 0 5.1923 -12.3415 -0.7850 H 0 0 0 0 0 0 3.3847 -10.7091 -0.9805 H 0 0 0 0 0 0 2.7676 -12.3037 -0.6526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02631999 > 3.22909 > 5.63032e-05 > 1 > ZINC02631999-795 $$$$ ZINC02632326 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -5.3732 2.4378 -8.3634 C 0 0 0 0 0 0 -4.7593 3.8275 -8.6072 C 0 0 2 0 0 0 -5.5725 4.5535 -8.6776 H 0 0 0 0 0 0 -3.9400 3.8832 -9.9198 C 0 0 1 0 0 0 -3.1735 3.1076 -9.8744 H 0 0 0 0 0 0 -4.7977 3.6844 -11.1929 C 0 0 0 0 0 0 -4.4479 4.9110 -12.0536 C 0 0 2 0 0 0 -5.1706 5.1100 -12.8461 H 0 0 0 0 0 0 -2.9970 4.7935 -12.5542 C 0 0 0 0 0 0 -2.1766 5.0590 -11.2779 C 0 0 0 0 0 0 -3.2674 5.2514 -10.2066 C 0 0 1 0 0 0 -2.9045 5.7787 -9.3238 H 0 0 0 0 0 0 -4.3345 6.0013 -10.9972 C 0 0 0 0 0 0 -3.9056 4.1783 -7.4763 N 0 0 0 0 0 0 -4.2873 4.8815 -6.4026 C 0 0 0 0 0 0 -5.4244 5.3188 -6.2444 O 0 0 0 0 0 0 -3.1992 5.1800 -5.4115 C 0 0 0 0 0 0 -3.2086 6.4097 -4.7146 C 0 0 0 0 0 0 -2.2046 6.7039 -3.7699 C 0 0 0 0 0 0 -1.1960 5.7571 -3.5090 C 0 0 0 0 0 0 -1.1796 4.5237 -4.1882 C 0 0 0 0 0 0 -2.1833 4.2329 -5.1349 C 0 0 0 0 0 0 0.0733 6.1175 -2.2961 S 0 0 0 0 0 0 0.1586 7.5754 -2.1277 O 0 0 0 0 0 0 1.2668 5.3232 -2.6230 O 0 0 0 0 0 0 -0.5952 5.4695 -0.8425 N 0 0 2 0 0 0 -0.6714 4.0103 -0.6938 C 0 0 0 0 0 0 -0.6265 3.6415 0.7967 C 0 0 0 0 0 0 -1.6364 4.4208 1.6206 C 0 0 0 0 0 0 -2.0613 3.9253 2.8709 C 0 0 0 0 0 0 -2.9795 4.6589 3.6464 C 0 0 0 0 0 0 -3.4729 5.8905 3.1756 C 0 0 0 0 0 0 -3.0490 6.3889 1.9286 C 0 0 0 0 0 0 -2.1286 5.6601 1.1471 C 0 0 0 0 0 0 -1.7063 6.2013 -0.2136 C 0 0 0 0 0 0 -5.9498 2.4225 -7.4375 H 0 0 0 0 0 0 -6.0534 2.1533 -9.1660 H 0 0 0 0 0 0 -4.6063 1.6663 -8.2915 H 0 0 0 0 0 0 -4.5774 2.7440 -11.6994 H 0 0 0 0 0 0 -5.8641 3.6907 -10.9632 H 0 0 0 0 0 0 -2.7881 3.8154 -12.9896 H 0 0 0 0 0 0 -2.7829 5.5485 -13.3121 H 0 0 0 0 0 0 -1.4930 4.2424 -11.0422 H 0 0 0 0 0 0 -1.5808 5.9662 -11.3894 H 0 0 0 0 0 0 -3.9877 6.9565 -11.3962 H 0 0 0 0 0 0 -5.2581 6.1660 -10.4394 H 0 0 0 0 0 0 -2.9314 3.9314 -7.5356 H 0 0 0 0 0 0 -3.9899 7.1318 -4.9107 H 0 0 0 0 0 0 -2.2033 7.6477 -3.2435 H 0 0 0 0 0 0 -0.3979 3.8091 -3.9737 H 0 0 0 0 0 0 -2.1719 3.2752 -5.6352 H 0 0 0 0 0 0 0.1589 3.5316 -1.2142 H 0 0 0 0 0 0 -1.5924 3.6497 -1.1536 H 0 0 0 0 0 0 -0.7971 2.5714 0.9196 H 0 0 0 0 0 0 0.3667 3.8501 1.1966 H 0 0 0 0 0 0 -1.6809 2.9848 3.2425 H 0 0 0 0 0 0 -3.3025 4.2784 4.6046 H 0 0 0 0 0 0 -4.1764 6.4536 3.7717 H 0 0 0 0 0 0 -3.4342 7.3337 1.5732 H 0 0 0 0 0 0 -1.4173 7.2470 -0.0960 H 0 0 0 0 0 0 -2.5710 6.1834 -0.8774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 35 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 34 2 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 33 59 1 0 0 0 34 35 1 0 0 0 35 60 1 0 0 0 35 61 1 0 0 0 M END > ZINC02632326 > 2_R_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 43.9448 > 4.37173e-05 > 1 > 2_R_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 26_R_23_35_27 > 2_R_14_4_1_3 > 4_S_2_11_6_5 > 7_R_6_13_9_8 > 11_S_4_13_10_12 > 26_R_23_35_27 > ZINC02632326-796 $$$$ ZINC02632494 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.4506 2.5126 0.5953 C 0 0 0 0 0 0 3.5145 1.9552 -0.8379 C 0 0 1 0 0 0 3.4650 2.8050 -1.5214 H 0 0 0 0 0 0 4.8590 1.2439 -1.0875 C 0 0 0 0 0 0 4.9572 0.6997 -2.5211 C 0 0 0 0 0 0 3.7837 -0.2387 -2.8370 C 0 0 0 0 0 0 2.4366 0.4582 -2.5951 C 0 0 0 0 0 0 2.3335 1.0058 -1.1565 C 0 0 2 0 0 0 2.3771 0.1636 -0.4612 H 0 0 0 0 0 0 1.0659 1.7061 -0.9738 N 0 0 0 0 0 0 -0.1027 1.1221 -0.6531 C 0 0 0 0 0 0 -0.1865 -0.0989 -0.5184 O 0 0 0 0 0 0 -1.2248 2.0473 -0.4858 C 0 0 0 0 0 0 -2.4489 1.5584 -0.1808 C 0 0 0 0 0 0 -3.7154 2.2934 0.0032 C 0 0 0 0 0 0 -4.0007 3.5187 -0.6396 C 0 0 0 0 0 0 -5.2152 4.1842 -0.3953 C 0 0 0 0 0 0 -6.1551 3.6467 0.5049 C 0 0 0 0 0 0 -5.9003 2.4115 1.1440 C 0 0 0 0 0 0 -4.6717 1.7513 0.8894 C 0 0 0 0 0 0 -6.8784 1.9178 1.9831 O 0 0 0 0 0 0 -6.6036 0.7371 2.7216 C 0 0 0 0 0 0 -7.3406 4.3064 0.7062 O 0 0 0 0 0 0 -7.5305 4.9978 1.8520 C 0 0 0 0 0 0 -6.6885 5.1532 2.7403 O 0 0 0 0 0 0 -8.8690 5.5806 1.9359 C 0 0 0 0 0 0 -9.4436 6.3367 2.9222 C 0 0 0 0 0 0 -10.7655 6.6395 2.4905 C 0 0 0 0 0 0 -10.9054 6.0463 1.2683 C 0 0 0 0 0 0 -9.7611 5.3989 0.9155 O 0 0 0 0 0 0 -0.9586 3.4410 -0.6376 C 0 0 0 0 0 0 -0.6823 4.5562 -0.7861 N 0 0 0 0 0 0 3.4563 1.7088 1.3322 H 0 0 0 0 0 0 4.3048 3.1577 0.8033 H 0 0 0 0 0 0 2.5531 3.1083 0.7619 H 0 0 0 0 0 0 4.9799 0.4232 -0.3787 H 0 0 0 0 0 0 5.6859 1.9312 -0.9042 H 0 0 0 0 0 0 5.9020 0.1711 -2.6544 H 0 0 0 0 0 0 4.9667 1.5290 -3.2300 H 0 0 0 0 0 0 3.8493 -1.1317 -2.2136 H 0 0 0 0 0 0 3.8460 -0.5802 -3.8709 H 0 0 0 0 0 0 1.6266 -0.2475 -2.7862 H 0 0 0 0 0 0 2.3149 1.2698 -3.3137 H 0 0 0 0 0 0 1.1042 2.7107 -1.0713 H 0 0 0 0 0 0 -2.5449 0.4862 -0.0705 H 0 0 0 0 0 0 -3.3150 3.9610 -1.3456 H 0 0 0 0 0 0 -5.4266 5.1164 -0.8984 H 0 0 0 0 0 0 -4.4418 0.8139 1.3717 H 0 0 0 0 0 0 -7.4522 0.5128 3.3677 H 0 0 0 0 0 0 -6.4559 -0.1197 2.0631 H 0 0 0 0 0 0 -5.7276 0.8603 3.3601 H 0 0 0 0 0 0 -8.9597 6.6306 3.8427 H 0 0 0 0 0 0 -11.5179 7.2170 3.0081 H 0 0 0 0 0 0 -11.7098 5.9872 0.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 31 32 3 0 0 0 M END > ZINC02632494 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 23.8834 > 5.32917e-05 > 1 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > 2_S_8_4_1_3 > 8_S_10_2_7_9 > ZINC02632494-797 $$$$ ZINC02633271 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.7913 1.4229 1.8905 C 0 0 0 0 0 0 -2.1091 1.6840 0.5367 C 0 0 0 0 0 0 -1.0742 2.7329 0.6345 N 0 0 0 0 0 0 -1.4400 4.1263 0.5296 C 0 0 0 0 0 0 -2.7938 4.5364 0.4322 C 0 0 0 0 0 0 -3.1337 5.8987 0.3227 C 0 0 0 0 0 0 -2.1291 6.8927 0.3092 C 0 0 0 0 0 0 -0.7803 6.4944 0.4130 C 0 0 0 0 0 0 -0.4406 5.1336 0.5253 C 0 0 0 0 0 0 0.8502 4.7912 0.6345 N 0 0 0 0 0 0 1.3125 3.4359 0.9030 C 0 0 2 0 0 0 1.9869 3.1821 0.0831 H 0 0 0 0 0 0 0.2162 2.3551 0.8477 C 0 0 0 0 0 0 0.5611 1.1810 1.0001 O 0 0 0 0 0 0 2.0999 3.3593 2.2372 C 0 0 0 0 0 0 3.5709 3.7477 2.0785 C 0 0 0 0 0 0 3.8519 4.8962 1.7426 O 0 0 0 0 0 0 4.4710 2.7828 2.3405 N 0 0 0 0 0 0 5.8915 2.8278 2.2864 C 0 0 0 0 0 0 6.6265 3.8426 1.6244 C 0 0 0 0 0 0 8.0345 3.8037 1.6057 C 0 0 0 0 0 0 8.7214 2.7527 2.2388 C 0 0 0 0 0 0 7.9998 1.7360 2.8893 C 0 0 0 0 0 0 6.5918 1.7718 2.9098 C 0 0 0 0 0 0 10.0739 2.7166 2.2193 F 0 0 0 0 0 0 -2.4508 8.3428 0.1930 C 0 0 0 0 0 0 -1.5970 9.2307 0.1809 O 0 0 0 0 0 0 -3.7732 8.5827 0.1026 O 0 0 0 0 0 0 -4.2315 9.9186 -0.0140 C 0 0 0 0 0 0 -5.7603 9.9206 -0.1000 C 0 0 0 0 0 0 -2.0701 1.0700 2.6287 H 0 0 0 0 0 0 -3.2614 2.3217 2.2894 H 0 0 0 0 0 0 -3.5629 0.6589 1.7943 H 0 0 0 0 0 0 -2.8439 1.9437 -0.2241 H 0 0 0 0 0 0 -1.6884 0.7467 0.1674 H 0 0 0 0 0 0 -3.6047 3.8258 0.4468 H 0 0 0 0 0 0 -4.1779 6.1685 0.2505 H 0 0 0 0 0 0 -0.0001 7.2432 0.4094 H 0 0 0 0 0 0 1.5531 5.5200 0.6612 H 0 0 0 0 0 0 1.6442 4.0117 2.9829 H 0 0 0 0 0 0 2.0555 2.3571 2.6663 H 0 0 0 0 0 0 4.0762 1.9067 2.6439 H 0 0 0 0 0 0 6.1368 4.6592 1.1161 H 0 0 0 0 0 0 8.5906 4.5804 1.1023 H 0 0 0 0 0 0 8.5317 0.9294 3.3712 H 0 0 0 0 0 0 6.0579 0.9804 3.4151 H 0 0 0 0 0 0 -3.9019 10.5001 0.8483 H 0 0 0 0 0 0 -3.8035 10.3807 -0.9049 H 0 0 0 0 0 0 -6.1049 9.3557 -0.9665 H 0 0 0 0 0 0 -6.2036 9.4753 0.7909 H 0 0 0 0 0 0 -6.1416 10.9377 -0.1907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 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 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02633271 > 11_S_10_13_15_12 > 19.3898 > 0.000109583 > 1 > 11_S_10_13_15_12 > 11_S_10_13_15_12 > ZINC02633271-798 $$$$ ZINC02633614 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.8140 3.4718 -0.6860 C 0 0 0 0 0 0 2.5427 3.7290 0.0668 C 0 0 0 0 0 0 1.3354 2.9743 0.0589 C 0 0 0 0 0 0 0.5246 3.6704 0.9142 C 0 0 0 0 0 0 1.1800 4.7499 1.4113 O 0 0 0 0 0 0 2.4659 4.7784 0.8649 N 0 0 0 0 0 0 -0.8778 3.4749 1.3798 C 0 0 0 0 0 0 1.0396 1.7303 -0.7333 C 0 0 0 0 0 0 -0.0402 1.0000 -0.1672 O 0 0 0 0 0 0 -0.4591 -0.1541 -0.7918 C 0 0 0 0 0 0 0.1375 -0.6979 -1.9565 C 0 0 0 0 0 0 -0.3690 -1.8802 -2.5293 C 0 0 0 0 0 0 -1.4676 -2.5365 -1.9435 C 0 0 0 0 0 0 -2.0603 -2.0177 -0.7702 C 0 0 0 0 0 0 -1.5573 -0.8220 -0.2154 C 0 0 0 0 0 0 -3.2378 -2.6945 -0.1327 C 0 0 0 0 0 0 -4.1313 -2.0295 0.3869 O 0 0 0 0 0 0 -3.1676 -4.0329 -0.1317 N 0 0 0 0 0 0 -4.0728 -5.0154 0.3475 C 0 0 0 0 0 0 -5.3073 -4.7226 0.9767 C 0 0 0 0 0 0 -6.1260 -5.7652 1.4504 C 0 0 0 0 0 0 -5.7205 -7.1040 1.3025 C 0 0 0 0 0 0 -4.4969 -7.4020 0.6745 C 0 0 0 0 0 0 -3.6713 -6.3651 0.1892 C 0 0 0 0 0 0 -2.5055 -6.6617 -0.4309 N 0 0 0 0 0 0 -2.4343 -6.6621 -1.8922 C 0 0 0 0 0 0 -0.9864 -6.4791 -2.3886 C 0 0 0 0 0 0 -0.1427 -7.4635 -1.8024 O 0 0 0 0 0 0 -0.1243 -7.3574 -0.3826 C 0 0 0 0 0 0 -1.5426 -7.5809 0.1754 C 0 0 0 0 0 0 4.3702 2.6497 -0.2366 H 0 0 0 0 0 0 3.6086 3.2130 -1.7241 H 0 0 0 0 0 0 4.4615 4.3493 -0.6866 H 0 0 0 0 0 0 -0.9455 2.6071 2.0354 H 0 0 0 0 0 0 -1.2335 4.3458 1.9303 H 0 0 0 0 0 0 -1.5453 3.3119 0.5341 H 0 0 0 0 0 0 1.9219 1.0895 -0.7686 H 0 0 0 0 0 0 0.7942 1.9971 -1.7622 H 0 0 0 0 0 0 0.9800 -0.2240 -2.4360 H 0 0 0 0 0 0 0.0834 -2.2795 -3.4257 H 0 0 0 0 0 0 -1.8596 -3.4286 -2.4096 H 0 0 0 0 0 0 -2.0206 -0.4102 0.6706 H 0 0 0 0 0 0 -2.3279 -4.4384 -0.5163 H 0 0 0 0 0 0 -5.6485 -3.7085 1.1155 H 0 0 0 0 0 0 -7.0655 -5.5336 1.9316 H 0 0 0 0 0 0 -6.3494 -7.9032 1.6671 H 0 0 0 0 0 0 -4.2031 -8.4342 0.5560 H 0 0 0 0 0 0 -2.8286 -7.6106 -2.2605 H 0 0 0 0 0 0 -3.0731 -5.8807 -2.3066 H 0 0 0 0 0 0 -0.6142 -5.4826 -2.1472 H 0 0 0 0 0 0 -0.9466 -6.5777 -3.4736 H 0 0 0 0 0 0 0.2610 -6.3814 -0.0828 H 0 0 0 0 0 0 0.5591 -8.1050 0.0206 H 0 0 0 0 0 0 -1.5372 -7.4525 1.2591 H 0 0 0 0 0 0 -1.8529 -8.6082 -0.0207 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02633614 > 9.9744 > 0.000114101 > 1 > ZINC02633614-799 $$$$ ZINC02634592 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 11.5739 -5.6778 10.0926 C 0 0 0 0 0 0 10.9648 -6.0069 8.7455 C 0 0 0 0 0 0 11.5340 -5.4885 7.5670 C 0 0 0 0 0 0 10.9690 -5.7869 6.3096 C 0 0 0 0 0 0 9.8216 -6.6154 6.2283 C 0 0 0 0 0 0 9.2470 -7.1320 7.4168 C 0 0 0 0 0 0 9.8215 -6.8245 8.6677 C 0 0 0 0 0 0 8.0129 -8.0171 7.3672 C 0 0 0 0 0 0 9.2366 -6.9375 4.9249 C 0 0 0 0 0 0 9.6273 -7.9226 4.0506 C 0 0 0 0 0 0 8.6572 -7.9594 2.6033 S 0 0 0 0 0 0 7.7362 -6.6061 3.2511 C 0 0 0 0 0 0 8.1503 -6.1935 4.4476 N 0 0 0 0 0 0 6.6484 -5.9376 2.6604 N 0 0 0 0 0 0 6.0645 -6.1693 1.4756 C 0 0 0 0 0 0 6.4126 -7.0502 0.6930 O 0 0 0 0 0 0 4.8889 -5.2614 1.1040 C 0 0 0 0 0 0 4.6796 -4.2847 2.1217 O 0 0 0 0 0 0 3.6855 -3.3919 1.9870 C 0 0 0 0 0 0 2.9259 -3.3660 1.0189 O 0 0 0 0 0 0 3.5998 -2.4409 3.1312 C 0 0 0 0 0 0 4.5066 -2.4995 4.2302 C 0 0 0 0 0 0 4.4072 -1.5872 5.3061 C 0 0 0 0 0 0 3.3888 -0.6240 5.2565 C 0 0 0 0 0 0 2.5075 -0.5588 4.1986 C 0 0 0 0 0 0 2.5835 -1.4513 3.1184 C 0 0 0 0 0 0 1.6300 0.4562 4.4001 O 0 0 0 0 0 0 1.9880 1.0350 5.6288 C 0 0 0 0 0 0 3.0936 0.3475 6.1563 O 0 0 0 0 0 0 11.6018 -5.2037 5.0573 C 0 0 0 0 0 0 11.4096 -6.4884 10.8030 H 0 0 0 0 0 0 12.6493 -5.5203 10.0061 H 0 0 0 0 0 0 11.1244 -4.7703 10.4959 H 0 0 0 0 0 0 12.4072 -4.8552 7.6298 H 0 0 0 0 0 0 9.3826 -7.2161 9.5740 H 0 0 0 0 0 0 8.1999 -8.9000 6.7556 H 0 0 0 0 0 0 7.7196 -8.3532 8.3618 H 0 0 0 0 0 0 7.1734 -7.4708 6.9359 H 0 0 0 0 0 0 10.4328 -8.6281 4.1812 H 0 0 0 0 0 0 6.2565 -5.1808 3.1969 H 0 0 0 0 0 0 3.9972 -5.8774 0.9735 H 0 0 0 0 0 0 5.1046 -4.7791 0.1487 H 0 0 0 0 0 0 5.2900 -3.2417 4.2648 H 0 0 0 0 0 0 5.0909 -1.6261 6.1414 H 0 0 0 0 0 0 1.8792 -1.3773 2.3019 H 0 0 0 0 0 0 1.1496 0.9674 6.3231 H 0 0 0 0 0 0 2.2473 2.0836 5.4774 H 0 0 0 0 0 0 10.8663 -4.6306 4.4917 H 0 0 0 0 0 0 12.4299 -4.5374 5.2995 H 0 0 0 0 0 0 11.9850 -5.9991 4.4179 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 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02634592 > -9.92733 > 0.000112353 > 1 > ZINC02634592-800 $$$$ ZINC02634764 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.2403 7.0633 1.5183 C 0 0 0 0 0 0 0.4701 6.4761 0.1125 C 0 0 0 0 0 0 0.6705 4.9864 0.2542 C 0 0 0 0 0 0 -0.2665 4.0221 0.6717 C 0 0 0 0 0 0 0.1483 2.6747 0.7474 C 0 0 0 0 0 0 1.4748 2.3146 0.4117 C 0 0 0 0 0 0 2.4026 3.2963 -0.0022 C 0 0 0 0 0 0 1.9736 4.6369 -0.0717 C 0 0 0 0 0 0 2.6606 5.7301 -0.4386 N 0 0 0 0 0 0 1.8472 6.8694 -0.4709 C 0 0 0 0 0 0 2.2468 8.0496 -1.0067 C 0 0 0 0 0 0 1.4608 9.2910 -1.1218 C 0 0 0 0 0 0 0.6662 9.6915 -0.2715 O 0 0 0 0 0 0 1.7284 10.1382 -2.3670 C 0 0 0 0 0 0 0.8833 11.2782 -2.3817 O 0 0 0 0 0 0 0.9517 12.1293 -3.4073 C 0 0 0 0 0 0 1.7127 11.9776 -4.3640 O 0 0 0 0 0 0 0.0109 13.2763 -3.2739 C 0 0 0 0 0 0 -0.8585 13.4093 -2.1617 C 0 0 0 0 0 0 -1.7395 14.5063 -2.0657 C 0 0 0 0 0 0 -1.7611 15.4839 -3.0795 C 0 0 0 0 0 0 -0.8952 15.3589 -4.1819 C 0 0 0 0 0 0 -0.0176 14.2635 -4.2858 C 0 0 0 0 0 0 -0.9325 16.5812 -5.4913 S 0 0 0 0 0 0 -2.1646 17.3732 -5.3677 O 0 0 0 0 0 0 0.3813 17.2312 -5.5764 O 0 0 0 0 0 0 -1.0957 15.6304 -6.9066 N 0 0 1 0 0 0 -2.3906 14.9995 -7.1628 C 0 0 0 0 0 0 4.0818 5.7007 -0.7687 C 0 0 0 0 0 0 -0.7057 6.7542 -0.8455 C 0 0 0 0 0 0 0.0869 8.1392 1.5068 H 0 0 0 0 0 0 -0.6404 6.6259 1.9882 H 0 0 0 0 0 0 1.0916 6.8630 2.1696 H 0 0 0 0 0 0 -1.2751 4.3072 0.9314 H 0 0 0 0 0 0 -0.5516 1.9152 1.0651 H 0 0 0 0 0 0 1.7808 1.2805 0.4721 H 0 0 0 0 0 0 3.4101 3.0112 -0.2617 H 0 0 0 0 0 0 3.2392 8.1176 -1.4214 H 0 0 0 0 0 0 1.5535 9.5301 -3.2556 H 0 0 0 0 0 0 2.7740 10.4489 -2.3726 H 0 0 0 0 0 0 -0.8600 12.6720 -1.3697 H 0 0 0 0 0 0 -2.3984 14.5970 -1.2138 H 0 0 0 0 0 0 -2.4332 16.3279 -3.0187 H 0 0 0 0 0 0 0.6301 14.1954 -5.1490 H 0 0 0 0 0 0 -0.7714 16.1834 -7.6983 H 0 0 0 0 0 0 -2.6755 14.3612 -6.3257 H 0 0 0 0 0 0 -3.1614 15.7604 -7.2954 H 0 0 0 0 0 0 -2.3415 14.3901 -8.0652 H 0 0 0 0 0 0 4.5765 6.6197 -0.4544 H 0 0 0 0 0 0 4.5953 4.8828 -0.2639 H 0 0 0 0 0 0 4.2195 5.5809 -1.8435 H 0 0 0 0 0 0 -0.5072 6.3481 -1.8377 H 0 0 0 0 0 0 -1.6249 6.2951 -0.4825 H 0 0 0 0 0 0 -0.9158 7.8158 -0.9548 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 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 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 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02634764 > 0.881361 > 7.87656e-05 > 1 > 27_R_24_28_45 > 27_R_24_28_45 > ZINC02634764-801 $$$$ ZINC02635309 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.8828 5.2662 2.6779 C 0 0 0 0 0 0 -6.6365 6.1577 2.6468 C 0 0 0 0 0 0 -5.9761 6.1063 1.3450 N 0 0 0 0 0 0 -6.4547 7.0651 0.3520 C 0 0 0 0 0 0 -5.7855 8.4335 0.5203 C 0 0 0 0 0 0 -4.9283 5.2299 1.0890 C 0 0 0 0 0 0 -4.9218 4.2687 0.1270 C 0 0 0 0 0 0 -3.7296 3.4097 -0.0180 C 0 0 0 0 0 0 -3.5438 2.4337 -0.9558 C 0 0 0 0 0 0 -2.3088 1.6032 -0.9903 C 0 0 0 0 0 0 -2.1346 0.3825 -2.1387 S 0 0 0 0 0 0 -1.3601 1.9043 -0.0303 N 0 0 0 0 0 0 -1.5254 2.9265 0.9301 C 0 0 0 0 0 0 -2.6634 3.6531 0.9416 C 0 0 0 0 0 0 -2.7975 4.7495 1.9548 C 0 0 0 0 0 0 -3.8592 5.4522 1.9669 N 0 0 0 0 0 0 -1.7146 4.9775 2.8846 N 0 0 0 0 0 0 -0.6748 4.2134 2.7861 C 0 0 0 0 0 0 -0.5122 3.1929 1.8579 N 0 0 0 0 0 0 0.5004 4.3826 3.7199 C 0 0 0 0 0 0 -0.1237 1.1902 0.0595 C 0 0 0 0 0 0 0.9976 1.6142 -0.6863 C 0 0 0 0 0 0 2.2280 0.9415 -0.5581 C 0 0 0 0 0 0 2.3562 -0.1587 0.3258 C 0 0 0 0 0 0 1.2339 -0.5654 1.0741 C 0 0 0 0 0 0 0.0007 0.1009 0.9482 C 0 0 0 0 0 0 3.5203 -0.8690 0.5165 O 0 0 0 0 0 0 4.6451 -0.5418 -0.2864 C 0 0 0 0 0 0 -4.5071 2.1677 -1.9826 C 0 0 0 0 0 0 -5.2724 1.9905 -2.8324 N 0 0 0 0 0 0 -6.1282 4.0836 -0.6250 C 0 0 0 0 0 0 -7.1304 3.9628 -1.1912 N 0 0 0 0 0 0 -8.6141 5.5753 1.9310 H 0 0 0 0 0 0 -7.6247 4.2254 2.4819 H 0 0 0 0 0 0 -8.3654 5.3106 3.6541 H 0 0 0 0 0 0 -5.9450 5.8459 3.4308 H 0 0 0 0 0 0 -6.9111 7.1863 2.8825 H 0 0 0 0 0 0 -6.2585 6.6966 -0.6548 H 0 0 0 0 0 0 -7.5379 7.1674 0.4308 H 0 0 0 0 0 0 -6.0034 8.8694 1.4951 H 0 0 0 0 0 0 -4.7020 8.3509 0.4284 H 0 0 0 0 0 0 -6.1332 9.1318 -0.2409 H 0 0 0 0 0 0 0.3234 2.6188 1.8208 H 0 0 0 0 0 0 1.4041 4.6238 3.1599 H 0 0 0 0 0 0 0.3160 5.1932 4.4267 H 0 0 0 0 0 0 0.6712 3.4702 4.2916 H 0 0 0 0 0 0 0.9200 2.4535 -1.3630 H 0 0 0 0 0 0 3.0609 1.2892 -1.1500 H 0 0 0 0 0 0 1.3238 -1.4038 1.7500 H 0 0 0 0 0 0 -0.8447 -0.2306 1.5345 H 0 0 0 0 0 0 4.9888 0.4756 -0.0952 H 0 0 0 0 0 0 5.4666 -1.2169 -0.0466 H 0 0 0 0 0 0 4.4244 -0.6562 -1.3486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 14 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 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 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 3 0 0 0 31 32 3 0 0 0 M END > ZINC02635309 > 83.0459 > 8.54511e-05 > 1 > ZINC02635309-802 $$$$ ZINC02635654 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.2200 4.1547 -7.2496 C 0 0 0 0 0 0 -3.1940 3.8803 -6.0889 C 0 0 0 0 0 0 -4.3565 2.9914 -6.5681 C 0 0 0 0 0 0 -3.7739 5.2260 -5.6107 C 0 0 0 0 0 0 -2.4566 3.1894 -4.9570 C 0 0 0 0 0 0 -2.2747 3.6242 -3.6115 C 0 0 0 0 0 0 -1.5454 2.6128 -3.0541 C 0 0 0 0 0 0 -1.3012 1.6497 -4.0130 N 0 0 0 0 0 0 -1.8840 2.0088 -5.1773 N 0 0 0 0 0 0 -0.5955 0.4254 -3.9135 C 0 0 0 0 0 0 0.6446 0.3612 -3.2392 C 0 0 0 0 0 0 1.3319 -0.8639 -3.1326 C 0 0 0 0 0 0 0.7874 -2.0294 -3.7060 C 0 0 0 0 0 0 -0.4411 -1.9683 -4.3921 C 0 0 0 0 0 0 -1.1288 -0.7434 -4.4984 C 0 0 0 0 0 0 -1.1314 2.4826 -1.7690 N 0 0 0 0 0 0 -1.1363 3.3767 -0.7683 C 0 0 0 0 0 0 -1.5618 4.5254 -0.8630 O 0 0 0 0 0 0 -0.5688 2.8981 0.5683 C 0 0 0 0 0 0 0.3424 1.3151 0.4803 S 0 0 0 0 0 0 0.7772 1.1453 2.1799 C 0 0 0 0 0 0 0.4538 2.0133 3.1447 N 0 0 0 0 0 0 0.9858 1.4975 4.3085 N 0 0 0 0 0 0 1.5794 0.3666 3.9325 C 0 0 0 0 0 0 1.4863 0.0895 2.6227 N 0 0 0 0 0 0 2.0113 -1.0454 1.8895 C 0 0 0 0 0 0 -1.8012 3.2272 -7.6422 H 0 0 0 0 0 0 -2.7136 4.6664 -8.0756 H 0 0 0 0 0 0 -1.3845 4.7750 -6.9238 H 0 0 0 0 0 0 -5.0505 2.7786 -5.7545 H 0 0 0 0 0 0 -4.9195 3.4658 -7.3718 H 0 0 0 0 0 0 -3.9933 2.0339 -6.9437 H 0 0 0 0 0 0 -2.9876 5.8965 -5.2617 H 0 0 0 0 0 0 -4.3065 5.7379 -6.4126 H 0 0 0 0 0 0 -4.4776 5.0869 -4.7891 H 0 0 0 0 0 0 -2.6327 4.5264 -3.1381 H 0 0 0 0 0 0 1.0831 1.2533 -2.8163 H 0 0 0 0 0 0 2.2819 -0.9072 -2.6199 H 0 0 0 0 0 0 1.3165 -2.9687 -3.6298 H 0 0 0 0 0 0 -0.8559 -2.8588 -4.8419 H 0 0 0 0 0 0 -2.0696 -0.6951 -5.0286 H 0 0 0 0 0 0 -0.7243 1.5896 -1.5310 H 0 0 0 0 0 0 0.0938 3.6722 0.9578 H 0 0 0 0 0 0 -1.3957 2.8019 1.2728 H 0 0 0 0 0 0 2.0944 -0.2739 4.6339 H 0 0 0 0 0 0 2.7054 -0.6978 1.1238 H 0 0 0 0 0 0 2.5354 -1.7221 2.5649 H 0 0 0 0 0 0 1.1924 -1.5835 1.4109 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 9 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 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC02635654 > -27.2801 > 0.000120021 > 1 > ZINC02635654-803 $$$$ ZINC02636306 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -6.1789 3.2484 1.6288 C 0 0 0 0 0 0 -5.1682 2.0997 1.5283 C 0 0 0 0 0 0 -5.0856 1.5078 0.1138 C 0 0 0 0 0 0 -4.0841 0.3716 0.0326 C 0 0 0 0 0 0 -4.4667 -0.9262 -0.0187 C 0 0 0 0 0 0 -3.4638 -1.9840 -0.1060 C 0 0 0 0 0 0 -3.7211 -3.1835 -0.1525 O 0 0 0 0 0 0 -2.1896 -1.5495 -0.1339 N 0 0 0 0 0 0 -1.4707 -2.2518 -0.1937 H 0 0 0 0 0 0 -1.8267 -0.2055 -0.0866 C 0 0 0 0 0 0 -2.7288 0.7213 -0.0094 N 0 0 0 0 0 0 -0.0306 -0.0288 -0.1480 S 0 0 0 0 0 0 0.0950 1.7831 -0.0608 C 0 0 0 0 0 0 1.5357 2.2914 -0.0805 C 0 0 0 0 0 0 2.4880 1.5121 -0.1453 O 0 0 0 0 0 0 1.6956 3.7685 -0.0141 C 0 0 0 0 0 0 0.6879 4.7706 0.0926 C 0 0 0 0 0 0 1.2936 5.9926 0.1309 C 0 0 0 0 0 0 2.6611 5.7799 0.0490 N 0 0 0 0 0 0 2.9112 4.4133 -0.0453 C 0 0 0 0 0 0 4.3092 3.8701 -0.1566 C 0 0 0 0 0 0 3.6341 6.8008 0.0632 C 0 0 0 0 0 0 4.3084 7.1088 1.2720 C 0 0 0 0 0 0 5.2865 8.1290 1.3068 C 0 0 0 0 0 0 5.5577 8.8145 0.1114 C 0 0 0 0 0 0 4.9006 8.5137 -1.0647 C 0 0 0 0 0 0 3.9259 7.5055 -1.1276 C 0 0 0 0 0 0 5.3522 9.3218 -2.0572 O 0 0 0 0 0 0 6.3245 10.1471 -1.4682 C 0 0 0 0 0 0 6.4417 9.8202 -0.1069 O 0 0 0 0 0 0 0.7037 7.3619 0.2435 C 0 0 0 0 0 0 -5.9139 4.0669 0.9588 H 0 0 0 0 0 0 -7.1840 2.9144 1.3694 H 0 0 0 0 0 0 -6.2138 3.6480 2.6427 H 0 0 0 0 0 0 -5.4398 1.3158 2.2365 H 0 0 0 0 0 0 -4.1835 2.4583 1.8314 H 0 0 0 0 0 0 -4.7951 2.2806 -0.5994 H 0 0 0 0 0 0 -6.0675 1.1525 -0.2022 H 0 0 0 0 0 0 -5.5122 -1.1954 0.0074 H 0 0 0 0 0 0 -0.4447 2.2182 -0.9016 H 0 0 0 0 0 0 -0.3885 2.1291 0.8524 H 0 0 0 0 0 0 -0.3805 4.6148 0.1409 H 0 0 0 0 0 0 4.3951 3.2032 -1.0147 H 0 0 0 0 0 0 5.0612 4.6480 -0.2818 H 0 0 0 0 0 0 4.5695 3.2982 0.7341 H 0 0 0 0 0 0 4.0707 6.5574 2.1701 H 0 0 0 0 0 0 5.8092 8.3754 2.2189 H 0 0 0 0 0 0 3.4175 7.2749 -2.0518 H 0 0 0 0 0 0 6.0286 11.1919 -1.5699 H 0 0 0 0 0 0 7.2835 9.9945 -1.9650 H 0 0 0 0 0 0 1.1054 7.8901 1.1086 H 0 0 0 0 0 0 0.9202 7.9535 -0.6463 H 0 0 0 0 0 0 -0.3793 7.3124 0.3563 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 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 40 1 0 0 0 13 41 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 42 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02636306 > -9.27285 > 0.000153229 > 1 > ZINC02636306-804 $$$$ ZINC02636306 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.6107 3.6367 1.4640 C 0 0 0 0 0 0 -4.7316 2.3798 1.4026 C 0 0 0 0 0 0 -4.7505 1.7012 0.0242 C 0 0 0 0 0 0 -3.8769 0.4621 -0.0114 C 0 0 0 0 0 0 -4.4226 -0.8265 0.0862 C 0 0 0 0 0 0 -3.5090 -1.8867 0.0600 C 0 0 0 0 0 0 -3.9541 -3.1682 0.1478 O 0 0 0 0 0 0 -2.1944 -1.6790 -0.0477 N 0 0 0 0 0 0 -4.8903 -3.2290 0.2166 H 0 0 0 0 0 0 -1.7921 -0.4211 -0.1266 C 0 0 0 0 0 0 -2.5558 0.6659 -0.1136 N 0 0 0 0 0 0 -0.0398 -0.1835 -0.2630 S 0 0 0 0 0 0 0.0581 1.6296 -0.1437 C 0 0 0 0 0 0 1.4850 2.1688 -0.1656 C 0 0 0 0 0 0 2.4567 1.4178 -0.2658 O 0 0 0 0 0 0 1.6100 3.6477 -0.0557 C 0 0 0 0 0 0 0.5801 4.6213 0.0936 C 0 0 0 0 0 0 1.1564 5.8561 0.1632 C 0 0 0 0 0 0 2.5277 5.6795 0.0587 N 0 0 0 0 0 0 2.8091 4.3229 -0.0815 C 0 0 0 0 0 0 4.2177 3.8165 -0.2268 C 0 0 0 0 0 0 3.4764 6.7224 0.0939 C 0 0 0 0 0 0 4.1684 6.9989 1.3003 C 0 0 0 0 0 0 5.1226 8.0407 1.3563 C 0 0 0 0 0 0 5.3523 8.7793 0.1841 C 0 0 0 0 0 0 4.6781 8.5090 -0.9898 C 0 0 0 0 0 0 3.7265 7.4804 -1.0734 C 0 0 0 0 0 0 5.0895 9.3665 -1.9580 O 0 0 0 0 0 0 6.0558 10.1899 -1.3566 C 0 0 0 0 0 0 6.2075 9.8141 -0.0115 O 0 0 0 0 0 0 0.5355 7.2064 0.3259 C 0 0 0 0 0 0 -5.2803 4.3857 0.7435 H 0 0 0 0 0 0 -6.6542 3.4025 1.2507 H 0 0 0 0 0 0 -5.5695 4.0911 2.4545 H 0 0 0 0 0 0 -5.0612 1.6681 2.1605 H 0 0 0 0 0 0 -3.7044 2.6441 1.6584 H 0 0 0 0 0 0 -4.4002 2.3960 -0.7404 H 0 0 0 0 0 0 -5.7708 1.4314 -0.2495 H 0 0 0 0 0 0 -5.4874 -0.9765 0.1787 H 0 0 0 0 0 0 -0.4976 2.0700 -0.9709 H 0 0 0 0 0 0 -0.4217 1.9478 0.7812 H 0 0 0 0 0 0 -0.4830 4.4355 0.1493 H 0 0 0 0 0 0 4.3072 3.1782 -1.1061 H 0 0 0 0 0 0 4.9500 4.6150 -0.3369 H 0 0 0 0 0 0 4.5021 3.2228 0.6421 H 0 0 0 0 0 0 3.9630 6.4062 2.1799 H 0 0 0 0 0 0 5.6585 8.2631 2.2669 H 0 0 0 0 0 0 3.2050 7.2732 -1.9957 H 0 0 0 0 0 0 5.7359 11.2312 -1.4123 H 0 0 0 0 0 0 7.0075 10.0771 -1.8774 H 0 0 0 0 0 0 0.9392 7.7188 1.1995 H 0 0 0 0 0 0 0.7223 7.8287 -0.5495 H 0 0 0 0 0 0 -0.5438 7.1265 0.4551 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 39 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 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 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 20 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 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02636306 > -105.513 > 8.94745e-05 > 1 > ZINC02636306-805 $$$$ ZINC02636306 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -5.0043 4.0214 0.9806 C 0 0 0 0 0 0 -4.0984 2.7923 0.8432 C 0 0 0 0 0 0 -4.8077 1.6161 0.1440 C 0 0 0 0 0 0 -3.9927 0.3316 0.0953 C 0 0 0 0 0 0 -4.5386 -0.8956 0.1918 C 0 0 0 0 0 0 -3.6752 -2.0796 0.1440 C 0 0 0 0 0 0 -4.1500 -3.2106 0.2184 O 0 0 0 0 0 0 -2.2949 -1.8649 0.0123 N 0 0 0 0 0 0 -2.2712 1.4130 -0.1161 H 0 0 0 0 0 0 -1.8211 -0.6577 -0.0656 C 0 0 0 0 0 0 -2.6242 0.4763 -0.0370 N 0 0 0 0 0 0 -0.0459 -0.2704 -0.2248 S 0 0 0 0 0 0 0.0218 1.5464 -0.1141 C 0 0 0 0 0 0 1.4448 2.1065 -0.1590 C 0 0 0 0 0 0 2.4214 1.3725 -0.3107 O 0 0 0 0 0 0 1.5495 3.5833 -0.0128 C 0 0 0 0 0 0 0.5119 4.5365 0.2050 C 0 0 0 0 0 0 1.0728 5.7775 0.2861 C 0 0 0 0 0 0 2.4411 5.6253 0.1223 N 0 0 0 0 0 0 2.7364 4.2777 -0.0667 C 0 0 0 0 0 0 4.1462 3.7990 -0.2810 C 0 0 0 0 0 0 3.3753 6.6817 0.1494 C 0 0 0 0 0 0 4.1105 6.9362 1.3349 C 0 0 0 0 0 0 5.0508 7.9910 1.3822 C 0 0 0 0 0 0 5.2230 8.7647 0.2228 C 0 0 0 0 0 0 4.5068 8.5157 -0.9307 C 0 0 0 0 0 0 3.5678 7.4749 -1.0054 C 0 0 0 0 0 0 4.8668 9.4055 -1.8902 O 0 0 0 0 0 0 5.8438 10.2278 -1.3046 C 0 0 0 0 0 0 6.0544 9.8177 0.0225 O 0 0 0 0 0 0 0.4406 7.1138 0.5118 C 0 0 0 0 0 0 -5.3330 4.3829 0.0055 H 0 0 0 0 0 0 -5.8937 3.7934 1.5693 H 0 0 0 0 0 0 -4.4812 4.8388 1.4779 H 0 0 0 0 0 0 -3.7675 2.4811 1.8356 H 0 0 0 0 0 0 -3.2057 3.0832 0.2897 H 0 0 0 0 0 0 -5.0909 1.8884 -0.8739 H 0 0 0 0 0 0 -5.7392 1.4050 0.6723 H 0 0 0 0 0 0 -5.6056 -1.0223 0.3018 H 0 0 0 0 0 0 -0.5401 1.9801 -0.9405 H 0 0 0 0 0 0 -0.4388 1.8629 0.8214 H 0 0 0 0 0 0 -0.5457 4.3392 0.2999 H 0 0 0 0 0 0 4.2106 3.1800 -1.1761 H 0 0 0 0 0 0 4.8597 4.6125 -0.4056 H 0 0 0 0 0 0 4.4777 3.1941 0.5632 H 0 0 0 0 0 0 3.9494 6.3173 2.2056 H 0 0 0 0 0 0 5.6192 8.1973 2.2768 H 0 0 0 0 0 0 3.0136 7.2855 -1.9123 H 0 0 0 0 0 0 5.5063 11.2649 -1.3184 H 0 0 0 0 0 0 6.7757 10.1449 -1.8653 H 0 0 0 0 0 0 0.8723 7.6076 1.3828 H 0 0 0 0 0 0 0.5840 7.7634 -0.3519 H 0 0 0 0 0 0 -0.6316 7.0156 0.6817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 39 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 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 20 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 31 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02636306 > 18.6513 > 8.49558e-05 > 1 > ZINC02636306-806 $$$$ ZINC02637313 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.2938 1.2439 3.1383 C 0 0 0 0 0 0 -0.5900 1.9781 1.8075 C 0 0 0 0 0 0 0.0382 3.3812 1.9662 C 0 0 0 0 0 0 -2.1309 2.0655 1.7246 C 0 0 0 0 0 0 -0.0048 1.2463 0.5632 C 0 0 0 0 0 0 0.7318 0.0439 0.7418 C 0 0 0 0 0 0 1.2875 -0.6568 -0.3420 C 0 0 0 0 0 0 1.1282 -0.1686 -1.6449 C 0 0 0 0 0 0 0.4071 1.0158 -1.8575 C 0 0 0 0 0 0 -0.1760 1.7254 -0.7774 C 0 0 0 0 0 0 -0.8804 2.9394 -1.0190 N 0 0 0 0 0 0 -1.5226 3.3750 -2.1205 C 0 0 0 0 0 0 -1.6142 2.7407 -3.1685 O 0 0 0 0 0 0 -2.2076 4.7480 -2.0413 C 0 0 0 0 0 0 -1.8154 5.5596 -0.8402 C 0 0 0 0 0 0 -0.7190 6.3743 -0.6941 C 0 0 0 0 0 0 -0.6299 6.9638 0.6021 C 0 0 0 0 0 0 -1.6644 6.5999 1.4216 C 0 0 0 0 0 0 -2.7872 5.5435 0.6126 S 0 0 0 0 0 0 -1.8795 7.0652 3.1248 S 0 0 0 0 0 0 -2.5386 5.9397 3.8023 O 0 0 0 0 0 0 -0.5856 7.5922 3.5816 O 0 0 0 0 0 0 -2.9919 8.3820 3.0756 N 0 0 0 0 0 0 -2.5807 9.6809 2.5379 C 0 0 0 0 0 0 -3.7883 10.1802 1.7403 C 0 0 0 0 0 0 -4.9759 9.5030 2.4193 C 0 0 0 0 0 0 -4.4177 8.1437 2.8437 C 0 0 0 0 0 0 0.7769 1.1616 3.3299 H 0 0 0 0 0 0 -0.7196 1.7772 3.9896 H 0 0 0 0 0 0 -0.7225 0.2410 3.1543 H 0 0 0 0 0 0 -0.1423 4.0433 1.1263 H 0 0 0 0 0 0 -0.3489 3.8913 2.8498 H 0 0 0 0 0 0 1.1203 3.3104 2.0832 H 0 0 0 0 0 0 -2.5721 1.0698 1.6647 H 0 0 0 0 0 0 -2.5482 2.5522 2.6074 H 0 0 0 0 0 0 -2.4981 2.6210 0.8672 H 0 0 0 0 0 0 0.8985 -0.3852 1.7160 H 0 0 0 0 0 0 1.8416 -1.5684 -0.1706 H 0 0 0 0 0 0 1.5597 -0.6971 -2.4824 H 0 0 0 0 0 0 0.3224 1.3694 -2.8737 H 0 0 0 0 0 0 -0.9781 3.5441 -0.2183 H 0 0 0 0 0 0 -1.9736 5.2989 -2.9527 H 0 0 0 0 0 0 -3.2861 4.5878 -2.0502 H 0 0 0 0 0 0 0.0267 6.5508 -1.4572 H 0 0 0 0 0 0 0.1813 7.6115 0.9027 H 0 0 0 0 0 0 -2.3453 10.3460 3.3699 H 0 0 0 0 0 0 -1.6880 9.5888 1.9175 H 0 0 0 0 0 0 -3.7125 9.8419 0.7059 H 0 0 0 0 0 0 -3.8679 11.2678 1.7323 H 0 0 0 0 0 0 -5.8471 9.4181 1.7688 H 0 0 0 0 0 0 -5.2708 10.0716 3.3026 H 0 0 0 0 0 0 -4.5402 7.4114 2.0458 H 0 0 0 0 0 0 -4.8938 7.7476 3.7419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02637313 > 6.25137 > 0.000127301 > 1 > ZINC02637313-807 $$$$ ZINC02639958 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.0154 -3.8387 -2.5824 C 0 0 0 0 0 0 -2.0113 -3.3496 -1.1316 C 0 0 0 0 0 0 -1.3125 -2.1196 -1.0580 O 0 0 0 0 0 0 -1.1851 -1.4995 0.1308 C 0 0 0 0 0 0 -1.6469 -1.9447 1.1823 O 0 0 0 0 0 0 -0.4380 -0.2332 0.0575 C 0 0 0 0 0 0 -0.0142 0.6182 1.0621 C 0 0 0 0 0 0 0.6484 1.7762 0.5220 C 0 0 0 0 0 0 1.2362 2.9651 1.2217 C 0 0 0 0 0 0 1.2135 3.1407 2.4369 O 0 0 0 0 0 0 1.8040 3.8630 0.4011 N 0 0 0 0 0 0 2.2201 4.6816 0.8141 H 0 0 0 0 0 0 1.8270 3.7254 -0.9953 C 0 0 0 0 0 0 1.3257 2.7291 -1.6660 N 0 0 0 0 0 0 0.7454 1.7779 -0.8500 C 0 0 0 0 0 0 0.0067 0.3625 -1.5298 S 0 0 0 0 0 0 2.5108 4.8943 -1.6844 C 0 0 0 0 0 0 2.7751 5.9743 -0.7962 O 0 0 0 0 0 0 3.3917 7.0743 -1.2625 C 0 0 0 0 0 0 3.7393 7.1924 -2.4368 O 0 0 0 0 0 0 3.5831 8.1041 -0.1940 C 0 0 0 0 0 0 2.6448 8.1390 0.8658 C 0 0 0 0 0 0 2.7805 9.0989 1.8753 C 0 0 0 0 0 0 3.7692 10.0021 1.8896 N 0 0 0 0 0 0 4.6823 9.9928 0.8993 C 0 0 0 0 0 0 4.6447 9.0590 -0.1758 C 0 0 0 0 0 0 5.6675 9.1124 -1.1611 C 0 0 0 0 0 0 6.6913 10.0750 -1.0928 C 0 0 0 0 0 0 6.7160 10.9991 -0.0373 C 0 0 0 0 0 0 5.7154 10.9480 0.9475 C 0 0 0 0 0 0 1.7890 9.1737 3.0160 C 0 0 0 0 0 0 -0.2332 0.3618 2.5324 C 0 0 0 0 0 0 -2.5042 -3.1169 -3.2372 H 0 0 0 0 0 0 -0.9992 -3.9895 -2.9474 H 0 0 0 0 0 0 -2.5475 -4.7858 -2.6711 H 0 0 0 0 0 0 -1.5317 -4.0871 -0.4862 H 0 0 0 0 0 0 -3.0340 -3.2164 -0.7757 H 0 0 0 0 0 0 3.4421 4.5440 -2.1321 H 0 0 0 0 0 0 1.8728 5.2440 -2.4975 H 0 0 0 0 0 0 1.8094 7.4547 0.9009 H 0 0 0 0 0 0 5.7030 8.4246 -1.9903 H 0 0 0 0 0 0 7.4597 10.1035 -1.8540 H 0 0 0 0 0 0 7.4995 11.7414 0.0204 H 0 0 0 0 0 0 5.7281 11.6499 1.7665 H 0 0 0 0 0 0 0.9009 9.7232 2.7048 H 0 0 0 0 0 0 1.4871 8.1752 3.3317 H 0 0 0 0 0 0 2.2212 9.6830 3.8783 H 0 0 0 0 0 0 -0.1036 -0.6906 2.7833 H 0 0 0 0 0 0 0.4701 0.9005 3.1641 H 0 0 0 0 0 0 -1.2389 0.6520 2.8363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 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 11 1 0 0 0 11 12 1 0 0 0 11 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 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 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 31 1 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02639958 > -49.4635 > 8.88008e-05 > 1 > ZINC02639958-808 $$$$ ZINC02639958 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -4.2117 0.9378 1.6347 C 0 0 0 0 0 0 -3.3440 -0.1693 1.0302 C 0 0 0 0 0 0 -2.0253 0.3179 0.8532 O 0 0 0 0 0 0 -1.0848 -0.4914 0.3290 C 0 0 0 0 0 0 -1.3034 -1.6533 -0.0144 O 0 0 0 0 0 0 0.2354 0.1466 0.2046 C 0 0 0 0 0 0 1.4702 -0.3931 -0.1261 C 0 0 0 0 0 0 2.4901 0.6228 -0.1878 C 0 0 0 0 0 0 3.9626 0.5236 -0.5457 C 0 0 0 0 0 0 4.4480 -0.5567 -0.8744 O 0 0 0 0 0 0 4.7429 1.6937 -0.4965 N 0 0 0 0 0 0 2.4600 3.8849 0.3666 H 0 0 0 0 0 0 4.1742 2.8175 -0.1705 C 0 0 0 0 0 0 2.8337 2.9714 0.1456 N 0 0 0 0 0 0 2.0157 1.8628 0.1285 C 0 0 0 0 0 0 0.3260 1.8774 0.4872 S 0 0 0 0 0 0 4.9806 4.1014 -0.1108 C 0 0 0 0 0 0 4.1453 5.2439 -0.2368 O 0 0 0 0 0 0 4.6849 6.4712 -0.1466 C 0 0 0 0 0 0 5.8839 6.6631 0.0536 O 0 0 0 0 0 0 3.6562 7.5430 -0.3210 C 0 0 0 0 0 0 2.5467 7.2633 -1.1543 C 0 0 0 0 0 0 1.5729 8.2473 -1.3586 C 0 0 0 0 0 0 1.6355 9.4594 -0.7919 N 0 0 0 0 0 0 2.6756 9.7555 0.0118 C 0 0 0 0 0 0 3.7227 8.8312 0.2907 C 0 0 0 0 0 0 4.7660 9.2262 1.1708 C 0 0 0 0 0 0 4.7806 10.5091 1.7481 C 0 0 0 0 0 0 3.7518 11.4192 1.4611 C 0 0 0 0 0 0 2.7104 11.0342 0.6001 C 0 0 0 0 0 0 0.3842 7.9924 -2.2591 C 0 0 0 0 0 0 1.7164 -1.8567 -0.3976 C 0 0 0 0 0 0 -3.8227 1.2561 2.6021 H 0 0 0 0 0 0 -4.2450 1.8101 0.9816 H 0 0 0 0 0 0 -5.2345 0.5913 1.7829 H 0 0 0 0 0 0 -3.7535 -0.4874 0.0703 H 0 0 0 0 0 0 -3.3320 -1.0402 1.6874 H 0 0 0 0 0 0 5.5215 4.1359 0.8361 H 0 0 0 0 0 0 5.7226 4.0989 -0.9109 H 0 0 0 0 0 0 2.4539 6.3111 -1.6581 H 0 0 0 0 0 0 5.5778 8.5658 1.4300 H 0 0 0 0 0 0 5.5855 10.7945 2.4125 H 0 0 0 0 0 0 3.7582 12.4065 1.9007 H 0 0 0 0 0 0 1.9121 11.7243 0.3767 H 0 0 0 0 0 0 0.6351 8.2451 -3.2891 H 0 0 0 0 0 0 0.0851 6.9451 -2.2218 H 0 0 0 0 0 0 -0.4707 8.5985 -1.9568 H 0 0 0 0 0 0 1.6033 -2.0855 -1.4574 H 0 0 0 0 0 0 2.7142 -2.1695 -0.0945 H 0 0 0 0 0 0 1.0355 -2.5024 0.1549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 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 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 31 1 0 0 0 24 25 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 41 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 29 30 2 0 0 0 29 43 1 0 0 0 30 44 1 0 0 0 31 45 1 0 0 0 31 46 1 0 0 0 31 47 1 0 0 0 32 48 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 M END > ZINC02639958 > -44.4913 > 8.0132e-05 > 1 > ZINC02639958-809 $$$$ ZINC02640401 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6160 4.5645 3.1377 C 0 0 0 0 0 0 -0.9515 4.0645 1.8508 O 0 0 0 0 0 0 -0.5399 2.7887 1.5152 C 0 0 0 0 0 0 0.2451 1.9627 2.3574 C 0 0 0 0 0 0 0.6227 0.6727 1.9387 C 0 0 0 0 0 0 0.2214 0.1946 0.6783 C 0 0 0 0 0 0 -0.5580 1.0053 -0.1673 C 0 0 0 0 0 0 -0.9383 2.3030 0.2492 C 0 0 0 0 0 0 -1.7223 3.1952 -0.5238 N 0 0 0 0 0 0 -2.2322 3.0891 -1.7614 C 0 0 0 0 0 0 -2.1080 2.1097 -2.4931 O 0 0 0 0 0 0 -3.0350 4.2987 -2.2447 C 0 0 0 0 0 0 -2.4395 5.4878 -1.7285 O 0 0 0 0 0 0 -3.1774 6.5838 -1.5243 C 0 0 0 0 0 0 -4.3804 6.6824 -1.7542 O 0 0 0 0 0 0 -2.3469 7.7412 -0.9480 C 0 0 2 0 0 0 -1.5824 7.9817 -1.6868 H 0 0 0 0 0 0 -1.6914 7.3533 0.3848 C 0 0 0 0 0 0 -2.4739 8.1436 1.4157 C 0 0 0 0 0 0 -2.2859 7.9666 2.6177 O 0 0 0 0 0 0 -3.3309 9.0098 0.8390 N 0 0 0 0 0 0 -3.1579 9.0093 -0.6115 C 0 0 0 0 0 0 -4.2336 9.9119 1.4946 C 0 0 0 0 0 0 -4.6607 11.0857 0.8264 C 0 0 0 0 0 0 -5.5618 11.9774 1.4385 C 0 0 0 0 0 0 -6.0625 11.7116 2.7246 C 0 0 0 0 0 0 -5.6366 10.5480 3.4134 C 0 0 0 0 0 0 -4.7426 9.6548 2.7928 C 0 0 0 0 0 0 -6.0910 10.2621 4.6809 O 0 0 0 0 0 0 -6.6849 11.3656 5.3547 C 0 0 0 0 0 0 -7.6651 12.0755 4.4080 C 0 0 0 0 0 0 -6.9547 12.5943 3.2890 O 0 0 0 0 0 0 -1.0303 3.9393 3.9297 H 0 0 0 0 0 0 0.4644 4.6428 3.2656 H 0 0 0 0 0 0 -1.0338 5.5641 3.2570 H 0 0 0 0 0 0 0.5717 2.2953 3.3305 H 0 0 0 0 0 0 1.2212 0.0483 2.5863 H 0 0 0 0 0 0 0.5100 -0.7958 0.3567 H 0 0 0 0 0 0 -0.8510 0.6084 -1.1272 H 0 0 0 0 0 0 -1.9005 4.0751 -0.0628 H 0 0 0 0 0 0 -3.0419 4.3328 -3.3349 H 0 0 0 0 0 0 -4.0659 4.1667 -1.9099 H 0 0 0 0 0 0 -1.7394 6.2901 0.6195 H 0 0 0 0 0 0 -0.6459 7.6589 0.4152 H 0 0 0 0 0 0 -2.5930 9.8949 -0.9048 H 0 0 0 0 0 0 -4.1222 9.0578 -1.1198 H 0 0 0 0 0 0 -4.3037 11.3275 -0.1631 H 0 0 0 0 0 0 -5.8801 12.8676 0.9166 H 0 0 0 0 0 0 -4.4625 8.7673 3.3398 H 0 0 0 0 0 0 -7.2070 10.9999 6.2390 H 0 0 0 0 0 0 -5.9093 12.0522 5.6971 H 0 0 0 0 0 0 -8.4417 11.3888 4.0679 H 0 0 0 0 0 0 -8.1628 12.8976 4.9224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02640401 > 16_R_14_22_18_17 > 2.37235 > 0.000148471 > 1 > 16_R_14_22_18_17 > 16_R_14_22_18_17 > ZINC02640401-810 $$$$ ZINC02641042 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7753 -4.6801 0.4351 C 0 0 0 0 0 0 -0.7305 -4.2538 1.4804 C 0 0 0 0 0 0 0.2087 -5.4209 1.8432 C 0 0 0 0 0 0 0.0174 -3.0730 1.0064 N 0 0 0 0 0 0 -0.2696 -1.8250 1.4727 C 0 0 0 0 0 0 -1.1539 -1.5855 2.2957 O 0 0 0 0 0 0 0.5833 -0.7132 0.9185 C 0 0 0 0 0 0 0.4156 0.6038 1.4042 C 0 0 0 0 0 0 1.2220 1.6504 0.9253 C 0 0 0 0 0 0 2.2091 1.3817 -0.0366 C 0 0 0 0 0 0 2.3817 0.0739 -0.5280 C 0 0 0 0 0 0 1.5609 -0.9945 -0.0760 C 0 0 0 0 0 0 1.6716 -2.4145 -0.5367 C 0 0 0 0 0 0 0.9456 -3.3395 0.0121 N 0 0 0 0 0 0 2.5934 -2.8102 -1.6480 C 0 0 0 0 0 0 3.0604 -2.0399 -2.4863 O 0 0 0 0 0 0 2.8178 -4.1392 -1.6462 O 0 0 0 0 0 0 3.6166 -4.7325 -2.6651 C 0 0 0 0 0 0 3.7087 -6.2448 -2.4360 C 0 0 0 0 0 0 4.3409 -6.9342 -3.2324 O 0 0 0 0 0 0 3.0894 -6.7212 -1.3405 N 0 0 0 0 0 0 2.9968 -8.0528 -0.8516 C 0 0 0 0 0 0 2.6670 -8.2214 0.5081 C 0 0 0 0 0 0 2.5273 -9.5032 1.0724 C 0 0 0 0 0 0 2.7188 -10.6408 0.2496 C 0 0 0 0 0 0 3.0422 -10.4939 -1.1226 C 0 0 0 0 0 0 3.1750 -9.1988 -1.6606 C 0 0 0 0 0 0 3.2348 -11.5471 -1.9914 O 0 0 0 0 0 0 3.1403 -12.8696 -1.4838 C 0 0 0 0 0 0 2.2054 -9.5550 2.4119 O 0 0 0 0 0 0 2.0705 -10.8294 3.0238 C 0 0 0 0 0 0 -1.3068 -4.9776 -0.5035 H 0 0 0 0 0 0 -2.3663 -5.5234 0.7929 H 0 0 0 0 0 0 -2.4662 -3.8646 0.2186 H 0 0 0 0 0 0 -1.2710 -4.0102 2.3975 H 0 0 0 0 0 0 0.9716 -5.1050 2.5553 H 0 0 0 0 0 0 -0.3469 -6.2400 2.3005 H 0 0 0 0 0 0 0.7120 -5.8229 0.9643 H 0 0 0 0 0 0 -0.3337 0.8126 2.1557 H 0 0 0 0 0 0 1.0888 2.6543 1.3032 H 0 0 0 0 0 0 2.8398 2.1810 -0.3989 H 0 0 0 0 0 0 3.1670 -0.0680 -1.2523 H 0 0 0 0 0 0 3.1816 -4.5488 -3.6491 H 0 0 0 0 0 0 4.6232 -4.3107 -2.6588 H 0 0 0 0 0 0 2.6703 -5.9985 -0.7726 H 0 0 0 0 0 0 2.5241 -7.3613 1.1450 H 0 0 0 0 0 0 2.6134 -11.6268 0.6695 H 0 0 0 0 0 0 3.4086 -9.1100 -2.7112 H 0 0 0 0 0 0 3.8790 -13.0505 -0.7018 H 0 0 0 0 0 0 2.1422 -13.0773 -1.0961 H 0 0 0 0 0 0 3.3341 -13.5778 -2.2894 H 0 0 0 0 0 0 3.0003 -11.3975 2.9714 H 0 0 0 0 0 0 1.8245 -10.6980 4.0775 H 0 0 0 0 0 0 1.2658 -11.4076 2.5677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02641042 > 55.7716 > 5.88498e-05 > 1 > ZINC02641042-811 $$$$ ZINC02641047 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3607 -1.4838 -0.3020 C 0 0 0 0 0 0 0.3805 -0.3071 -0.1584 C 0 0 1 0 0 0 0.8437 0.4263 0.5055 H 0 0 0 0 0 0 0.0771 0.3828 -1.5075 C 0 0 0 0 0 0 0.3907 -0.1651 -2.5636 O 0 0 0 0 0 0 -0.5281 1.5806 -1.4300 N 0 0 0 0 0 0 -0.9393 2.4625 -2.4639 C 0 0 0 0 0 0 -1.8870 3.4499 -2.1277 C 0 0 0 0 0 0 -2.3333 4.3714 -3.0937 C 0 0 0 0 0 0 -1.8346 4.3323 -4.4141 C 0 0 0 0 0 0 -0.8754 3.3491 -4.7449 C 0 0 0 0 0 0 -0.4284 2.4244 -3.7819 C 0 0 0 0 0 0 -2.2716 5.2223 -5.3357 N 0 0 0 0 0 0 -1.4839 5.6868 -6.4787 C 0 0 0 0 0 0 -2.1173 5.2249 -7.8047 C 0 0 0 0 0 0 -3.4598 5.6971 -7.8801 O 0 0 0 0 0 0 -4.2567 5.1933 -6.8111 C 0 0 0 0 0 0 -3.6709 5.6362 -5.4547 C 0 0 0 0 0 0 -0.8150 -0.8183 0.4356 O 0 0 0 0 0 0 -1.6783 -0.0213 1.0892 C 0 0 0 0 0 0 -1.5780 1.1998 1.2076 O 0 0 0 0 0 0 -2.8187 -0.7964 1.7340 C 0 0 0 0 0 0 -2.4217 -1.3315 3.1210 C 0 0 0 0 0 0 -1.6769 -2.6652 3.0222 C 0 0 0 0 0 0 -2.3253 -3.6759 2.7582 O 0 0 0 0 0 0 -0.2245 -2.7287 3.2104 C 0 0 0 0 0 0 0.5941 -3.8230 3.0906 C 0 0 0 0 0 0 1.9669 -3.5256 3.3411 C 0 0 0 0 0 0 2.1777 -2.2071 3.6519 C 0 0 0 0 0 0 0.6887 -1.3003 3.6442 S 0 0 0 0 0 0 2.2958 -1.1637 -0.7624 H 0 0 0 0 0 0 1.5994 -1.9165 0.6689 H 0 0 0 0 0 0 0.9391 -2.2752 -0.9230 H 0 0 0 0 0 0 -0.8118 1.8352 -0.4904 H 0 0 0 0 0 0 -2.2837 3.5097 -1.1246 H 0 0 0 0 0 0 -3.0506 5.1233 -2.8017 H 0 0 0 0 0 0 -0.4802 3.2754 -5.7461 H 0 0 0 0 0 0 0.3101 1.6962 -4.0809 H 0 0 0 0 0 0 -1.4518 6.7769 -6.4554 H 0 0 0 0 0 0 -0.4463 5.3595 -6.4153 H 0 0 0 0 0 0 -2.0935 4.1372 -7.8895 H 0 0 0 0 0 0 -1.5543 5.6231 -8.6490 H 0 0 0 0 0 0 -4.3127 4.1050 -6.8691 H 0 0 0 0 0 0 -5.2742 5.5689 -6.9207 H 0 0 0 0 0 0 -4.2821 5.2183 -4.6549 H 0 0 0 0 0 0 -3.7300 6.7213 -5.3607 H 0 0 0 0 0 0 -3.6748 -0.1289 1.8279 H 0 0 0 0 0 0 -3.1254 -1.6098 1.0749 H 0 0 0 0 0 0 -1.8546 -0.5904 3.6815 H 0 0 0 0 0 0 -3.3258 -1.5145 3.7007 H 0 0 0 0 0 0 0.2505 -4.8149 2.8315 H 0 0 0 0 0 0 2.7382 -4.2811 3.2861 H 0 0 0 0 0 0 3.1110 -1.7150 3.8886 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 M END > ZINC02641047 > 2_S_19_4_1_3 > -7.9015 > 5.82193e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC02641047-812 $$$$ ZINC02643558 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.2021 3.7126 -0.1479 C 0 0 0 0 0 0 3.7510 3.3057 -0.4370 C 0 0 0 0 0 0 3.6838 1.9534 -1.1743 C 0 0 0 0 0 0 2.2292 1.5334 -1.4546 C 0 0 0 0 0 0 1.3902 1.4879 -0.1585 C 0 0 0 0 0 0 1.4572 2.8462 0.5736 C 0 0 0 0 0 0 2.9111 3.2678 0.8553 C 0 0 0 0 0 0 -0.0439 1.0408 -0.4153 C 0 0 0 0 0 0 -0.8413 1.6489 -1.1289 O 0 0 0 0 0 0 -0.2647 -0.1052 0.2390 N 0 0 0 0 0 0 0.8325 -0.4893 0.9153 C 0 0 0 0 0 0 0.9478 -1.4887 1.6166 O 0 0 0 0 0 0 1.8056 0.3994 0.7038 N 0 0 0 0 0 0 -1.5585 -0.8087 0.2710 C 0 0 0 0 0 0 -1.9432 -1.4624 -1.0731 C 0 0 0 0 0 0 -3.5351 -2.3559 -0.9274 S 0 0 0 0 0 0 -3.2838 -3.6691 -0.3180 O 0 0 0 0 0 0 -4.5335 -1.4404 -0.3596 O 0 0 0 0 0 0 -3.9164 -2.5855 -2.5595 O 0 0 0 0 0 0 -2.9746 -3.1670 -3.3656 C 0 0 0 0 0 0 -2.3320 -2.3875 -4.3495 C 0 0 0 0 0 0 -1.3578 -2.9633 -5.1874 C 0 0 0 0 0 0 -1.0254 -4.3265 -5.0515 C 0 0 0 0 0 0 -0.0481 -4.9084 -5.8850 C 0 0 0 0 0 0 0.2779 -6.2717 -5.7454 C 0 0 0 0 0 0 -0.3724 -7.0572 -4.7738 C 0 0 0 0 0 0 -1.3505 -6.4815 -3.9396 C 0 0 0 0 0 0 -1.6803 -5.1172 -4.0746 C 0 0 0 0 0 0 -2.6579 -4.5362 -3.2417 C 0 0 0 0 0 0 5.7834 3.7785 -1.0683 H 0 0 0 0 0 0 5.2482 4.6883 0.3371 H 0 0 0 0 0 0 5.6966 2.9935 0.5060 H 0 0 0 0 0 0 3.3229 4.0666 -1.0924 H 0 0 0 0 0 0 4.1843 1.1830 -0.5863 H 0 0 0 0 0 0 4.2295 2.0175 -2.1167 H 0 0 0 0 0 0 2.2128 0.5665 -1.9604 H 0 0 0 0 0 0 1.7805 2.2435 -2.1521 H 0 0 0 0 0 0 0.9751 3.6118 -0.0377 H 0 0 0 0 0 0 0.8930 2.8111 1.5071 H 0 0 0 0 0 0 3.3622 2.5818 1.5734 H 0 0 0 0 0 0 2.9168 4.2498 1.3303 H 0 0 0 0 0 0 2.7231 0.3250 1.1125 H 0 0 0 0 0 0 -1.5581 -1.5746 1.0496 H 0 0 0 0 0 0 -2.3350 -0.0993 0.5636 H 0 0 0 0 0 0 -2.0876 -0.7088 -1.8451 H 0 0 0 0 0 0 -1.2051 -2.1870 -1.4113 H 0 0 0 0 0 0 -2.5889 -1.3444 -4.4652 H 0 0 0 0 0 0 -0.8715 -2.3558 -5.9368 H 0 0 0 0 0 0 0.4547 -4.3148 -6.6346 H 0 0 0 0 0 0 1.0266 -6.7159 -6.3853 H 0 0 0 0 0 0 -0.1219 -8.1029 -4.6681 H 0 0 0 0 0 0 -1.8446 -7.0913 -3.1967 H 0 0 0 0 0 0 -3.1611 -5.1379 -2.4975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 M END > ZINC02643558 > 14.4576 > 7.3812e-05 > 1 > ZINC02643558-813 $$$$ ZINC02644185 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.3384 3.2248 -1.4782 C 0 0 0 0 0 0 0.1536 3.4888 -1.7182 C 0 0 0 0 0 0 0.9621 3.1793 -0.5374 N 0 0 0 0 0 0 1.1882 4.3484 0.3148 C 0 0 0 0 0 0 2.5034 5.0613 -0.0251 C 0 0 0 0 0 0 1.4508 1.9363 -0.2582 C 0 0 0 0 0 0 2.3612 1.7260 0.8060 C 0 0 0 0 0 0 2.8675 0.4450 1.0968 C 0 0 0 0 0 0 2.4697 -0.6730 0.3297 C 0 0 0 0 0 0 1.5712 -0.4749 -0.7364 C 0 0 0 0 0 0 1.0685 0.8081 -1.0239 C 0 0 0 0 0 0 2.9402 -1.9969 0.5454 N 0 0 0 0 0 0 3.6060 -2.5233 1.5888 C 0 0 0 0 0 0 3.9318 -1.9005 2.5953 O 0 0 0 0 0 0 3.9640 -4.0065 1.4959 C 0 0 0 0 0 0 3.2978 -4.8696 0.0313 S 0 0 0 0 0 0 3.9440 -6.4685 0.3668 C 0 0 0 0 0 0 4.7053 -6.8695 1.3850 N 0 0 0 0 0 0 4.9309 -8.2098 1.1706 N 0 0 0 0 0 0 4.2888 -8.5191 0.0380 C 0 0 0 0 0 0 3.6470 -7.4541 -0.5142 O 0 0 0 0 0 0 4.2090 -9.8149 -0.6341 C 0 0 0 0 0 0 3.4738 -9.9632 -1.8433 C 0 0 0 0 0 0 3.3944 -11.2151 -2.4963 C 0 0 0 0 0 0 4.0636 -12.3010 -1.9117 C 0 0 0 0 0 0 4.7779 -12.1648 -0.7401 C 0 0 0 0 0 0 4.8726 -10.9341 -0.0722 C 0 0 0 0 0 0 5.3213 -13.3599 -0.3978 O 0 0 0 0 0 0 4.9247 -14.2632 -1.3979 C 0 0 0 0 0 0 4.1356 -13.5854 -2.3422 O 0 0 0 0 0 0 -1.9206 3.4602 -2.3691 H 0 0 0 0 0 0 -1.5289 2.1826 -1.2232 H 0 0 0 0 0 0 -1.7197 3.8392 -0.6623 H 0 0 0 0 0 0 0.2920 4.5350 -1.9957 H 0 0 0 0 0 0 0.5098 2.9240 -2.5802 H 0 0 0 0 0 0 0.3608 5.0512 0.2044 H 0 0 0 0 0 0 1.1687 4.0605 1.3665 H 0 0 0 0 0 0 3.3634 4.4034 0.0987 H 0 0 0 0 0 0 2.5039 5.4156 -1.0560 H 0 0 0 0 0 0 2.6523 5.9258 0.6219 H 0 0 0 0 0 0 2.7032 2.5424 1.4213 H 0 0 0 0 0 0 3.5674 0.3534 1.9129 H 0 0 0 0 0 0 1.2503 -1.3072 -1.3450 H 0 0 0 0 0 0 0.3749 0.8981 -1.8441 H 0 0 0 0 0 0 2.7155 -2.6719 -0.1711 H 0 0 0 0 0 0 5.0510 -4.0945 1.5011 H 0 0 0 0 0 0 3.6014 -4.5013 2.3978 H 0 0 0 0 0 0 2.9653 -9.1146 -2.2776 H 0 0 0 0 0 0 2.8386 -11.3369 -3.4144 H 0 0 0 0 0 0 5.4378 -10.8495 0.8449 H 0 0 0 0 0 0 5.8069 -14.6778 -1.8874 H 0 0 0 0 0 0 4.3468 -15.0732 -0.9511 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02644185 > -10.919 > 8.56034e-05 > 1 > ZINC02644185-814 $$$$ ZINC02645742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9963 4.2297 0.4791 C 0 0 0 0 0 0 -1.2463 3.0429 1.3550 C 0 0 0 0 0 0 -1.9336 3.0140 2.5311 C 0 0 0 0 0 0 -1.9154 1.6884 3.0430 C 0 0 0 0 0 0 -1.1825 0.9259 2.1606 C 0 0 0 0 0 0 -0.8098 1.7437 1.0854 N 0 0 0 0 0 0 -0.0389 1.2885 -0.0851 C 0 0 1 0 0 0 -0.1313 0.2053 -0.1335 H 0 0 0 0 0 0 -0.6137 1.7651 -1.4310 C 0 0 0 0 0 0 1.4591 1.6013 0.0752 C 0 0 0 0 0 0 2.1900 0.9305 -0.9405 O 0 0 0 0 0 0 3.5859 1.1594 -0.8498 C 0 0 0 0 0 0 -0.7862 -0.5268 2.2103 C 0 0 0 0 0 0 -2.5563 1.1809 4.2881 C 0 0 0 0 0 0 -2.5940 -0.0088 4.6005 O 0 0 0 0 0 0 -3.1989 2.2496 5.1747 C 0 0 0 0 0 0 -3.8751 1.5780 6.7295 S 0 0 0 0 0 0 -4.5634 3.0332 7.5891 C 0 0 0 0 0 0 -5.1447 3.0171 8.7512 N 0 0 0 0 0 0 -3.9476 4.1887 5.9561 H 0 0 0 0 0 0 -5.6267 4.2220 9.2902 C 0 0 0 0 0 0 -6.2586 4.2128 10.5503 C 0 0 0 0 0 0 -6.7487 5.4102 11.1084 C 0 0 0 0 0 0 -6.6105 6.6260 10.4102 C 0 0 0 0 0 0 -5.9806 6.6454 9.1504 C 0 0 0 0 0 0 -5.4904 5.4459 8.5929 C 0 0 0 0 0 0 -4.8140 5.4182 7.2565 C 0 0 0 0 0 0 -4.6476 6.4278 6.5748 O 0 0 0 0 0 0 -4.3989 4.2111 6.8501 N 0 0 0 0 0 0 -1.6591 4.2232 -0.3860 H 0 0 0 0 0 0 -1.1878 5.1546 1.0234 H 0 0 0 0 0 0 0.0351 4.2721 0.1340 H 0 0 0 0 0 0 -2.4077 3.8766 2.9762 H 0 0 0 0 0 0 -0.3500 2.7955 -1.6580 H 0 0 0 0 0 0 -0.2144 1.1597 -2.2450 H 0 0 0 0 0 0 -1.6994 1.6691 -1.4533 H 0 0 0 0 0 0 1.6409 2.6746 0.0227 H 0 0 0 0 0 0 1.8032 1.2628 1.0541 H 0 0 0 0 0 0 3.8203 2.2198 -0.9522 H 0 0 0 0 0 0 3.9845 0.8028 0.1010 H 0 0 0 0 0 0 4.0977 0.6241 -1.6496 H 0 0 0 0 0 0 0.2354 -0.6784 1.8632 H 0 0 0 0 0 0 -0.8087 -0.9294 3.2210 H 0 0 0 0 0 0 -1.4530 -1.1323 1.5963 H 0 0 0 0 0 0 -2.4440 3.0015 5.4034 H 0 0 0 0 0 0 -3.9984 2.7257 4.6077 H 0 0 0 0 0 0 -6.3686 3.2844 11.0922 H 0 0 0 0 0 0 -7.2317 5.3944 12.0745 H 0 0 0 0 0 0 -6.9872 7.5429 10.8402 H 0 0 0 0 0 0 -5.8729 7.5766 8.6119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 27 28 2 0 0 0 M END > ZINC02645742 > 7_S_6_10_9_8 > 5.26898 > 9.6397e-05 > 1 > 7_S_6_10_9_8 > 7_S_6_10_9_8 > ZINC02645742-815 $$$$ ZINC02645742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.9733 4.2325 0.4726 C 0 0 0 0 0 0 -1.2228 3.0605 1.3674 C 0 0 0 0 0 0 -1.8959 3.0548 2.5523 C 0 0 0 0 0 0 -1.8832 1.7373 3.0837 C 0 0 0 0 0 0 -1.1677 0.9552 2.2042 C 0 0 0 0 0 0 -0.8009 1.7534 1.1122 N 0 0 0 0 0 0 -0.0473 1.2739 -0.0593 C 0 0 1 0 0 0 -0.1521 0.1913 -0.0916 H 0 0 0 0 0 0 -0.6304 1.7389 -1.4058 C 0 0 0 0 0 0 1.4550 1.5738 0.0829 C 0 0 0 0 0 0 2.1707 0.8898 -0.9355 O 0 0 0 0 0 0 3.5695 1.1033 -0.8551 C 0 0 0 0 0 0 -0.7844 -0.4998 2.2736 C 0 0 0 0 0 0 -2.5147 1.2572 4.3458 C 0 0 0 0 0 0 -2.5548 0.0712 4.6763 O 0 0 0 0 0 0 -3.1403 2.3430 5.2177 C 0 0 0 0 0 0 -3.8004 1.7210 6.7972 S 0 0 0 0 0 0 -4.4456 3.2163 7.5010 C 0 0 0 0 0 0 -5.0261 3.0769 8.6808 N 0 0 0 0 0 0 -5.0245 7.3474 7.0823 H 0 0 0 0 0 0 -5.5256 4.1834 9.2453 C 0 0 0 0 0 0 -6.1586 4.1126 10.5008 C 0 0 0 0 0 0 -6.6914 5.2615 11.1150 C 0 0 0 0 0 0 -6.5944 6.5081 10.4700 C 0 0 0 0 0 0 -5.9658 6.6040 9.2137 C 0 0 0 0 0 0 -5.4335 5.4435 8.6042 C 0 0 0 0 0 0 -4.7905 5.4526 7.3515 C 0 0 0 0 0 0 -4.6444 6.6083 6.6422 O 0 0 0 0 0 0 -4.2981 4.3357 6.8050 N 0 0 0 0 0 0 -1.6457 4.2189 -0.3849 H 0 0 0 0 0 0 -1.1527 5.1657 1.0069 H 0 0 0 0 0 0 0.0548 4.2622 0.1168 H 0 0 0 0 0 0 -2.3586 3.9249 2.9965 H 0 0 0 0 0 0 -0.3575 2.7631 -1.6489 H 0 0 0 0 0 0 -0.2466 1.1179 -2.2155 H 0 0 0 0 0 0 -1.7173 1.6551 -1.4151 H 0 0 0 0 0 0 1.6457 2.6450 0.0213 H 0 0 0 0 0 0 1.8055 1.2393 1.0609 H 0 0 0 0 0 0 3.8151 2.1607 -0.9630 H 0 0 0 0 0 0 3.9705 0.7457 0.0943 H 0 0 0 0 0 0 4.0698 0.5594 -1.6564 H 0 0 0 0 0 0 0.2285 -0.6689 1.9097 H 0 0 0 0 0 0 -0.7908 -0.8814 3.2926 H 0 0 0 0 0 0 -1.4700 -1.1100 1.6857 H 0 0 0 0 0 0 -2.3897 3.1055 5.4235 H 0 0 0 0 0 0 -3.9463 2.8179 4.6592 H 0 0 0 0 0 0 -6.2279 3.1514 10.9875 H 0 0 0 0 0 0 -7.1735 5.1850 12.0793 H 0 0 0 0 0 0 -7.0043 7.3912 10.9434 H 0 0 0 0 0 0 -5.9034 7.5710 8.7398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 29 2 0 0 0 27 28 1 0 0 0 M END > ZINC02645742 > 7_S_6_10_9_8 > -90.7463 > 6.84697e-05 > 1 > 7_S_6_10_9_8 > 7_S_6_10_9_8 > ZINC02645742-816 $$$$ ZINC02645742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.8921 4.1825 0.3278 C 0 0 0 0 0 0 -1.1590 3.0446 1.2612 C 0 0 0 0 0 0 -1.8480 3.0848 2.4360 C 0 0 0 0 0 0 -1.8491 1.7873 3.0146 C 0 0 0 0 0 0 -1.1254 0.9706 2.1739 C 0 0 0 0 0 0 -0.7396 1.7275 1.0592 N 0 0 0 0 0 0 0.0279 1.2034 -0.0839 C 0 0 1 0 0 0 -0.0787 0.1205 -0.0774 H 0 0 0 0 0 0 -0.5372 1.6189 -1.4540 C 0 0 0 0 0 0 1.5292 1.5050 0.0656 C 0 0 0 0 0 0 2.2555 0.7752 -0.9124 O 0 0 0 0 0 0 3.6535 0.9923 -0.8272 C 0 0 0 0 0 0 -0.7498 -0.4827 2.2990 C 0 0 0 0 0 0 -2.5000 1.3568 4.2840 C 0 0 0 0 0 0 -2.5461 0.1850 4.6621 O 0 0 0 0 0 0 -3.1373 2.4766 5.1073 C 0 0 0 0 0 0 -3.8581 1.9009 6.6753 S 0 0 0 0 0 0 -4.4794 3.4670 7.3294 C 0 0 0 0 0 0 -5.0916 3.2609 8.5551 N 0 0 0 0 0 0 -5.1376 2.3325 8.9474 H 0 0 0 0 0 0 -5.6489 4.2406 9.2831 C 0 0 0 0 0 0 -6.2646 3.9971 10.5273 C 0 0 0 0 0 0 -6.8314 5.0708 11.2419 C 0 0 0 0 0 0 -6.7824 6.3777 10.7157 C 0 0 0 0 0 0 -6.1658 6.6178 9.4709 C 0 0 0 0 0 0 -5.5956 5.5469 8.7486 C 0 0 0 0 0 0 -4.9209 5.7506 7.4059 C 0 0 0 0 0 0 -4.8688 6.8848 6.9313 O 0 0 0 0 0 0 -4.3815 4.6313 6.7577 N 0 0 0 0 0 0 -1.5535 4.1409 -0.5374 H 0 0 0 0 0 0 -1.0739 5.1353 0.8253 H 0 0 0 0 0 0 0.1405 4.1950 -0.0157 H 0 0 0 0 0 0 -2.3119 3.9733 2.8406 H 0 0 0 0 0 0 -0.2597 2.6332 -1.7313 H 0 0 0 0 0 0 -0.1438 0.9682 -2.2353 H 0 0 0 0 0 0 -1.6240 1.5360 -1.4745 H 0 0 0 0 0 0 1.7244 2.5721 -0.0398 H 0 0 0 0 0 0 1.8658 1.2121 1.0616 H 0 0 0 0 0 0 3.9006 2.0435 -0.9818 H 0 0 0 0 0 0 4.0443 0.6795 0.1421 H 0 0 0 0 0 0 4.1620 0.4116 -1.5969 H 0 0 0 0 0 0 0.2701 -0.6661 1.9625 H 0 0 0 0 0 0 -0.7797 -0.8319 3.3291 H 0 0 0 0 0 0 -1.4243 -1.1094 1.7156 H 0 0 0 0 0 0 -2.3817 3.2322 5.3205 H 0 0 0 0 0 0 -3.9169 2.9519 4.5127 H 0 0 0 0 0 0 -6.3090 3.0005 10.9418 H 0 0 0 0 0 0 -7.3052 4.8928 12.1963 H 0 0 0 0 0 0 -7.2184 7.1985 11.2671 H 0 0 0 0 0 0 -6.1324 7.6224 9.0741 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 2 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 27 28 2 0 0 0 M END > ZINC02645742 > 7_S_6_10_9_8 > 8.37018 > 9.83287e-05 > 1 > 7_S_6_10_9_8 > 7_S_6_10_9_8 > ZINC02645742-817 $$$$ ZINC02646797 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.0077 2.5587 1.1736 C 0 0 0 0 0 0 -0.0281 1.7496 0.6384 O 0 0 0 0 0 0 0.1889 0.3935 0.5039 C 0 0 0 0 0 0 1.4309 -0.2240 0.8037 C 0 0 0 0 0 0 1.5988 -1.6159 0.6638 C 0 0 0 0 0 0 0.5324 -2.4240 0.2125 C 0 0 0 0 0 0 -0.7065 -1.8199 -0.0812 C 0 0 0 0 0 0 -0.8773 -0.4276 0.0581 C 0 0 0 0 0 0 -2.4997 0.2656 -0.3222 S 0 0 0 0 0 0 -2.3276 1.4032 -1.2402 O 0 0 0 0 0 0 -3.4346 -0.8212 -0.6539 O 0 0 0 0 0 0 -3.0737 0.9162 1.2031 N 0 0 0 0 0 0 -3.7329 2.2178 1.1725 C 0 0 0 0 0 0 -2.9409 3.2211 2.0149 C 0 0 0 0 0 0 -2.8018 2.7204 3.4599 C 0 0 0 0 0 0 -2.6652 1.2056 3.5616 C 0 0 0 0 0 0 -2.8350 0.3719 2.4222 C 0 0 0 0 0 0 -2.7630 -1.0303 2.5873 C 0 0 0 0 0 0 -2.4865 -1.5949 3.8462 C 0 0 0 0 0 0 -2.2930 -0.7631 4.9633 C 0 0 0 0 0 0 -2.3897 0.6333 4.8210 C 0 0 0 0 0 0 0.6796 -3.9111 0.0919 C 0 0 0 0 0 0 -0.2580 -4.6617 0.3477 O 0 0 0 0 0 0 1.8683 -4.3340 -0.3576 N 0 0 0 0 0 0 2.2381 -5.7267 -0.5890 C 0 0 0 0 0 0 2.8581 -6.3190 0.6958 C 0 0 0 0 0 0 2.9754 -7.8518 0.6588 C 0 0 0 0 0 0 4.2662 -8.4050 0.0297 C 0 0 0 0 0 0 4.7726 -7.6918 -1.2361 C 0 0 0 0 0 0 3.6766 -7.1869 -2.1888 C 0 0 0 0 0 0 3.1644 -5.7841 -1.8188 C 0 0 0 0 0 0 1.2848 2.2382 2.1788 H 0 0 0 0 0 0 1.8900 2.5539 0.5323 H 0 0 0 0 0 0 0.6576 3.5885 1.2420 H 0 0 0 0 0 0 2.2746 0.3495 1.1552 H 0 0 0 0 0 0 2.5492 -2.0587 0.9256 H 0 0 0 0 0 0 -1.5377 -2.4281 -0.4101 H 0 0 0 0 0 0 -3.8565 2.5923 0.1569 H 0 0 0 0 0 0 -4.7429 2.1034 1.5677 H 0 0 0 0 0 0 -3.3991 4.2101 1.9914 H 0 0 0 0 0 0 -1.9507 3.3300 1.5720 H 0 0 0 0 0 0 -3.6922 3.0018 4.0228 H 0 0 0 0 0 0 -1.9541 3.2038 3.9458 H 0 0 0 0 0 0 -2.9292 -1.6926 1.7505 H 0 0 0 0 0 0 -2.4302 -2.6687 3.9517 H 0 0 0 0 0 0 -2.0849 -1.1968 5.9309 H 0 0 0 0 0 0 -2.2594 1.2663 5.6865 H 0 0 0 0 0 0 2.5463 -3.6259 -0.5856 H 0 0 0 0 0 0 1.3319 -6.2885 -0.8288 H 0 0 0 0 0 0 3.8222 -5.8614 0.9207 H 0 0 0 0 0 0 2.2064 -6.0682 1.5345 H 0 0 0 0 0 0 2.1073 -8.2699 0.1471 H 0 0 0 0 0 0 2.9114 -8.2343 1.6783 H 0 0 0 0 0 0 4.1043 -9.4599 -0.1968 H 0 0 0 0 0 0 5.0644 -8.3891 0.7731 H 0 0 0 0 0 0 5.4204 -8.3851 -1.7747 H 0 0 0 0 0 0 5.4204 -6.8609 -0.9533 H 0 0 0 0 0 0 2.8559 -7.9018 -2.2619 H 0 0 0 0 0 0 4.1052 -7.1270 -3.1901 H 0 0 0 0 0 0 2.6156 -5.3909 -2.6762 H 0 0 0 0 0 0 4.0152 -5.1152 -1.6825 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 22 1 0 0 0 7 8 1 0 0 0 7 37 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 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC02646797 > 26.1056 > 8.44831e-05 > 1 > ZINC02646797-818 $$$$ ZINC02647149 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -12.2605 -9.0352 -5.6692 C 0 0 0 0 0 0 -11.5551 -8.1874 -4.5981 C 0 0 0 0 0 0 -10.7970 -6.9935 -5.1854 C 0 0 0 0 0 0 -11.1926 -6.4733 -6.2259 O 0 0 0 0 0 0 -9.7296 -6.5783 -4.4815 N 0 0 0 0 0 0 -8.8235 -5.5177 -4.7584 C 0 0 0 0 0 0 -8.6503 -4.9443 -6.0400 C 0 0 0 0 0 0 -7.7162 -3.9088 -6.2365 C 0 0 0 0 0 0 -6.9312 -3.4263 -5.1652 C 0 0 0 0 0 0 -7.0986 -4.0108 -3.8866 C 0 0 0 0 0 0 -8.0322 -5.0472 -3.6899 C 0 0 0 0 0 0 -5.9527 -2.3263 -5.4181 C 0 0 0 0 0 0 -5.7787 -1.8329 -6.5335 O 0 0 0 0 0 0 -5.1487 -1.8197 -4.2165 C 0 0 0 0 0 0 -4.0124 -0.4513 -4.6176 S 0 0 0 0 0 0 -3.2766 -0.2550 -3.0300 C 0 0 0 0 0 0 -3.6392 -0.9475 -1.9460 N 0 0 0 0 0 0 -2.8265 -0.5001 -0.9302 N 0 0 0 0 0 0 -2.0320 0.4134 -1.4914 C 0 0 0 0 0 0 -2.2853 0.6268 -2.7979 N 0 0 0 0 0 0 -1.6481 1.5526 -3.7193 C 0 0 0 0 0 0 -0.4534 0.9541 -4.3844 C 0 0 0 0 0 0 -0.2742 -0.1171 -5.2154 C 0 0 0 0 0 0 1.1180 -0.1744 -5.5007 C 0 0 0 0 0 0 1.6847 0.8680 -4.8242 C 0 0 0 0 0 0 0.7387 1.5661 -4.1389 O 0 0 0 0 0 0 -0.9875 1.1713 -0.7355 C 0 0 0 0 0 0 0.4841 0.9396 -0.9991 C 0 0 0 0 0 0 -0.1244 0.4875 0.3026 C 0 0 0 0 0 0 -11.5513 -9.4041 -6.4112 H 0 0 0 0 0 0 -12.7560 -9.8969 -5.2226 H 0 0 0 0 0 0 -13.0183 -8.4541 -6.1966 H 0 0 0 0 0 0 -10.8642 -8.8197 -4.0398 H 0 0 0 0 0 0 -12.2892 -7.8104 -3.8855 H 0 0 0 0 0 0 -9.5770 -7.0633 -3.6130 H 0 0 0 0 0 0 -9.2177 -5.2860 -6.8930 H 0 0 0 0 0 0 -7.6053 -3.4850 -7.2255 H 0 0 0 0 0 0 -6.5204 -3.6818 -3.0357 H 0 0 0 0 0 0 -8.1381 -5.4729 -2.7026 H 0 0 0 0 0 0 -4.5695 -2.6490 -3.8107 H 0 0 0 0 0 0 -5.8405 -1.4861 -3.4432 H 0 0 0 0 0 0 -2.3728 1.8677 -4.4703 H 0 0 0 0 0 0 -1.3675 2.4545 -3.1750 H 0 0 0 0 0 0 -1.0509 -0.7778 -5.5740 H 0 0 0 0 0 0 1.6388 -0.8870 -6.1241 H 0 0 0 0 0 0 2.6951 1.2393 -4.7267 H 0 0 0 0 0 0 -1.3220 2.1855 -0.5272 H 0 0 0 0 0 0 0.7535 0.1681 -1.7183 H 0 0 0 0 0 0 1.1385 1.8084 -0.9810 H 0 0 0 0 0 0 -0.2652 -0.5821 0.4485 H 0 0 0 0 0 0 0.1210 1.0517 1.1997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 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 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02647149 > -0.878903 > 8.58107e-05 > 1 > ZINC02647149-819 $$$$ ZINC02647968 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4950 -5.3589 -0.7408 C 0 0 0 0 0 0 1.8177 -5.8774 -0.1641 C 0 0 0 0 0 0 2.9538 -5.8799 -1.2020 C 0 0 0 0 0 0 4.2079 -6.3726 -0.6238 N 0 0 0 0 0 0 4.6024 -7.6619 -0.7948 C 0 0 0 0 0 0 3.9393 -8.5043 -1.4003 O 0 0 0 0 0 0 5.9411 -8.0101 -0.1985 C 0 0 0 0 0 0 6.4746 -9.3042 -0.3960 C 0 0 0 0 0 0 7.7348 -9.6446 0.1233 C 0 0 0 0 0 0 8.4723 -8.6863 0.8365 C 0 0 0 0 0 0 7.9479 -7.3958 1.0405 C 0 0 0 0 0 0 6.6661 -7.0343 0.5433 C 0 0 0 0 0 0 6.0201 -5.6904 0.7114 C 0 0 0 0 0 0 4.8868 -5.4350 0.1297 N 0 0 0 0 0 0 6.6244 -4.6162 1.5689 C 0 0 0 0 0 0 7.6054 -4.7499 2.2983 O 0 0 0 0 0 0 5.9197 -3.4718 1.4769 O 0 0 0 0 0 0 6.2538 -2.3395 2.2733 C 0 0 0 0 0 0 5.1337 -1.2983 2.1646 C 0 0 0 0 0 0 5.2835 -0.1971 2.6875 O 0 0 0 0 0 0 4.0383 -1.6849 1.4844 N 0 0 0 0 0 0 2.8222 -1.0056 1.2044 C 0 0 0 0 0 0 2.5004 0.2848 1.6900 C 0 0 0 0 0 0 1.2668 0.8790 1.3606 C 0 0 0 0 0 0 0.3419 0.1997 0.5469 C 0 0 0 0 0 0 0.6470 -1.1032 0.0770 C 0 0 0 0 0 0 1.8859 -1.6884 0.3988 C 0 0 0 0 0 0 -0.2424 -1.8115 -0.6989 O 0 0 0 0 0 0 -1.5734 -1.3075 -0.6749 C 0 0 0 0 0 0 -1.5478 0.2184 -0.8552 C 0 0 0 0 0 0 -0.8484 0.8139 0.2320 O 0 0 0 0 0 0 0.5992 -4.3442 -1.1255 H 0 0 0 0 0 0 0.1465 -5.9913 -1.5580 H 0 0 0 0 0 0 -0.2838 -5.3444 0.0222 H 0 0 0 0 0 0 1.6703 -6.8889 0.2174 H 0 0 0 0 0 0 2.1003 -5.2639 0.6922 H 0 0 0 0 0 0 3.1106 -4.8685 -1.5804 H 0 0 0 0 0 0 2.6614 -6.4700 -2.0731 H 0 0 0 0 0 0 5.9150 -10.0408 -0.9566 H 0 0 0 0 0 0 8.1371 -10.6355 -0.0338 H 0 0 0 0 0 0 9.4471 -8.9396 1.2284 H 0 0 0 0 0 0 8.5756 -6.7100 1.5840 H 0 0 0 0 0 0 7.1943 -1.9025 1.9345 H 0 0 0 0 0 0 6.3692 -2.6162 3.3230 H 0 0 0 0 0 0 4.1243 -2.6195 1.1098 H 0 0 0 0 0 0 3.1788 0.8443 2.3157 H 0 0 0 0 0 0 1.0313 1.8664 1.7288 H 0 0 0 0 0 0 2.1042 -2.6770 0.0235 H 0 0 0 0 0 0 -2.1428 -1.7761 -1.4776 H 0 0 0 0 0 0 -2.0556 -1.5791 0.2653 H 0 0 0 0 0 0 -1.0690 0.4901 -1.7971 H 0 0 0 0 0 0 -2.5626 0.6155 -0.8819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02647968 > 51.8484 > 5.83421e-05 > 1 > ZINC02647968-820 $$$$ ZINC02648837 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.8808 -8.9962 9.6952 C 0 0 0 0 0 0 -6.6587 -7.5751 10.2335 C 0 0 0 0 0 0 -6.1458 -7.5972 11.6762 C 0 0 0 0 0 0 -5.6735 -6.9030 9.4614 O 0 0 0 0 0 0 -6.1491 -6.3500 8.2436 C 0 0 0 0 0 0 -4.9760 -5.6476 7.5514 C 0 0 0 0 0 0 -5.3804 -5.0002 6.2194 C 0 0 0 0 0 0 -4.2422 -4.3444 5.5890 N 0 0 0 0 0 0 -4.3230 -3.6589 4.4435 C 0 0 0 0 0 0 -5.3636 -3.5377 3.8034 O 0 0 0 0 0 0 -3.0318 -3.0909 3.9335 C 0 0 0 0 0 0 -2.0623 -2.5646 4.8170 C 0 0 0 0 0 0 -0.8723 -2.0046 4.3117 C 0 0 0 0 0 0 -0.6344 -1.9528 2.9231 C 0 0 0 0 0 0 -1.6073 -2.4724 2.0342 C 0 0 0 0 0 0 -2.7978 -3.0328 2.5429 C 0 0 0 0 0 0 -1.3941 -2.4331 0.2458 S 0 0 0 0 0 0 -2.5930 -2.9873 -0.4015 O 0 0 0 0 0 0 -0.0563 -2.9315 -0.1085 O 0 0 0 0 0 0 -1.4035 -0.7422 -0.1493 N 0 0 0 0 0 0 -0.2730 -0.1405 -0.8550 C 0 0 0 0 0 0 -0.5177 1.3825 -0.8481 C 0 0 0 0 0 0 -1.8700 1.4617 -0.2029 C 0 0 0 0 0 0 -2.3133 0.1946 0.1619 C 0 0 0 0 0 0 -3.5755 0.0226 0.7617 C 0 0 0 0 0 0 -4.3690 1.1660 1.0020 C 0 0 0 0 0 0 -3.9055 2.4533 0.6406 C 0 0 0 0 0 0 -2.6438 2.6126 0.0268 C 0 0 0 0 0 0 0.8400 -1.2298 2.3832 Cl 0 0 0 0 0 0 -5.9454 -9.5558 9.6681 H 0 0 0 0 0 0 -7.5794 -9.5470 10.3253 H 0 0 0 0 0 0 -7.2936 -8.9894 8.6872 H 0 0 0 0 0 0 -7.5986 -7.0202 10.2148 H 0 0 0 0 0 0 -5.9894 -6.5842 12.0476 H 0 0 0 0 0 0 -6.8563 -8.0882 12.3414 H 0 0 0 0 0 0 -5.1955 -8.1268 11.7491 H 0 0 0 0 0 0 -6.9493 -5.6355 8.4429 H 0 0 0 0 0 0 -6.5524 -7.1277 7.5947 H 0 0 0 0 0 0 -4.1794 -6.3738 7.3841 H 0 0 0 0 0 0 -4.5716 -4.8899 8.2238 H 0 0 0 0 0 0 -6.1740 -4.2683 6.3824 H 0 0 0 0 0 0 -5.7809 -5.7543 5.5390 H 0 0 0 0 0 0 -3.3354 -4.4405 6.0169 H 0 0 0 0 0 0 -2.2298 -2.5680 5.8848 H 0 0 0 0 0 0 -0.1372 -1.5991 4.9919 H 0 0 0 0 0 0 -3.5402 -3.4180 1.8574 H 0 0 0 0 0 0 0.6725 -0.3971 -0.3765 H 0 0 0 0 0 0 -0.2461 -0.5334 -1.8721 H 0 0 0 0 0 0 -0.5334 1.8031 -1.8538 H 0 0 0 0 0 0 0.2216 1.9103 -0.2450 H 0 0 0 0 0 0 -3.9460 -0.9578 1.0206 H 0 0 0 0 0 0 -5.3416 1.0532 1.4587 H 0 0 0 0 0 0 -4.5252 3.3188 0.8271 H 0 0 0 0 0 0 -2.2865 3.5904 -0.2614 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 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 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02648837 > 6.01526 > 8.02934e-05 > 1 > ZINC02648837-821 $$$$ ZINC02649773 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.7038 -0.7665 -7.6892 C 0 0 0 0 0 0 6.4080 -0.4441 -6.2386 C 0 0 0 0 0 0 5.1135 -0.0474 -5.8503 C 0 0 0 0 0 0 4.8366 0.2521 -4.5026 C 0 0 0 0 0 0 5.8582 0.1639 -3.5252 C 0 0 0 0 0 0 7.1492 -0.2473 -3.9212 C 0 0 0 0 0 0 7.4242 -0.5467 -5.2690 C 0 0 0 0 0 0 5.6588 0.4286 -2.1416 N 0 0 0 0 0 0 4.6641 1.1071 -1.5434 C 0 0 0 0 0 0 3.7382 1.6622 -2.1336 O 0 0 0 0 0 0 4.7204 1.1925 -0.0123 C 0 0 0 0 0 0 3.5598 1.8579 0.5922 N 0 0 0 0 0 0 3.7744 3.2524 0.9730 C 0 0 0 0 0 0 2.3151 1.3353 0.4541 C 0 0 0 0 0 0 1.1855 2.1173 0.1069 C 0 0 0 0 0 0 -0.0723 1.4982 -0.0706 C 0 0 0 0 0 0 -0.1763 0.1079 0.1057 C 0 0 0 0 0 0 0.9578 -0.6346 0.4796 C 0 0 0 0 0 0 -1.7567 -0.7000 -0.1007 S 0 0 0 0 0 0 -1.7283 -1.9411 0.6842 O 0 0 0 0 0 0 -2.8025 0.3142 0.0861 O 0 0 0 0 0 0 -1.7520 -1.1404 -1.7678 N 0 0 0 0 0 0 -2.0288 -0.1752 -2.8346 C 0 0 0 0 0 0 -1.2075 -0.6675 -4.0298 C 0 0 0 0 0 0 -1.0754 -2.1703 -3.7894 C 0 0 0 0 0 0 -0.9967 -2.2912 -2.2660 C 0 0 0 0 0 0 7.7407 -0.5368 -7.9368 H 0 0 0 0 0 0 6.5316 -1.8254 -7.8836 H 0 0 0 0 0 0 6.0652 -0.1869 -8.3567 H 0 0 0 0 0 0 4.3256 0.0277 -6.5862 H 0 0 0 0 0 0 3.8285 0.5411 -4.2494 H 0 0 0 0 0 0 7.9494 -0.3335 -3.2007 H 0 0 0 0 0 0 8.4195 -0.8553 -5.5567 H 0 0 0 0 0 0 6.3993 0.0942 -1.5449 H 0 0 0 0 0 0 5.6412 1.7098 0.2604 H 0 0 0 0 0 0 4.8157 0.1853 0.3940 H 0 0 0 0 0 0 2.9925 3.6065 1.6463 H 0 0 0 0 0 0 4.7226 3.3816 1.4964 H 0 0 0 0 0 0 3.7840 3.8924 0.0892 H 0 0 0 0 0 0 1.2723 3.1810 -0.0649 H 0 0 0 0 0 0 -0.9498 2.0684 -0.3430 H 0 0 0 0 0 0 0.9229 -1.7039 0.6556 H 0 0 0 0 0 0 -3.0984 -0.1907 -3.0521 H 0 0 0 0 0 0 -1.7604 0.8390 -2.5388 H 0 0 0 0 0 0 -0.2201 -0.2036 -4.0207 H 0 0 0 0 0 0 -1.6761 -0.4339 -4.9869 H 0 0 0 0 0 0 -0.2147 -2.6089 -4.2959 H 0 0 0 0 0 0 -1.9694 -2.6806 -4.1523 H 0 0 0 0 0 0 0.0365 -2.2270 -1.9244 H 0 0 0 0 0 0 -1.4243 -3.2248 -1.8956 H 0 0 0 0 0 0 2.1503 -0.0002 0.6321 N 0 3 0 0 0 0 2.9554 -0.5662 0.9067 H 0 0 0 0 0 0 1 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 18 51 2 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02649773 > 15.354 > 8.47651e-05 > 1 > ZINC02649773-822 $$$$ ZINC02649778 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9263 12.6416 0.1330 C 0 0 0 0 0 0 3.5907 11.1932 0.2112 C 0 0 0 0 0 0 2.4807 10.4722 -0.1247 C 0 0 0 0 0 0 2.8465 9.1400 0.2155 C 0 0 0 0 0 0 4.0656 9.0595 0.7118 N 0 0 0 0 0 0 4.5513 10.3722 0.7130 O 0 0 0 0 0 0 2.0535 7.9842 0.0689 N 0 0 0 0 0 0 0.8049 7.8607 -0.4075 C 0 0 0 0 0 0 0.1186 8.7964 -0.8143 O 0 0 0 0 0 0 0.2167 6.4509 -0.4374 C 0 0 0 0 0 0 1.3085 5.1495 0.2197 S 0 0 0 0 0 0 0.3826 3.6665 0.0579 C 0 0 0 0 0 0 0.9175 2.4850 0.4616 N 0 0 0 0 0 0 -0.1062 1.6794 0.1742 C 0 0 0 0 0 0 -1.1297 2.3602 -0.3880 N 0 0 0 0 0 0 -0.8415 3.6791 -0.4475 N 0 0 0 0 0 0 -2.3499 1.7918 -0.8136 C 0 0 0 0 0 0 -2.3762 0.8448 -1.8603 C 0 0 0 0 0 0 -3.6019 0.2906 -2.2789 C 0 0 0 0 0 0 -4.8032 0.6896 -1.6605 C 0 0 0 0 0 0 -4.7806 1.6480 -0.6280 C 0 0 0 0 0 0 -3.5553 2.2024 -0.2082 C 0 0 0 0 0 0 -0.0889 0.1983 0.4521 C 0 0 0 0 0 0 0.1572 -0.1005 1.9448 C 0 0 0 0 0 0 0.1659 -1.6132 2.2252 C 0 0 0 0 0 0 1.1948 -2.3367 1.3414 C 0 0 0 0 0 0 0.9509 -2.0479 -0.1486 C 0 0 0 0 0 0 0.9423 -0.5352 -0.4282 C 0 0 0 0 0 0 3.0958 13.2132 -0.2807 H 0 0 0 0 0 0 4.1521 13.0372 1.1231 H 0 0 0 0 0 0 4.7980 12.7998 -0.5019 H 0 0 0 0 0 0 1.5558 10.8372 -0.5457 H 0 0 0 0 0 0 2.4882 7.1233 0.3676 H 0 0 0 0 0 0 -0.0435 6.2052 -1.4674 H 0 0 0 0 0 0 -0.7131 6.4507 0.1320 H 0 0 0 0 0 0 -1.4583 0.5468 -2.3457 H 0 0 0 0 0 0 -3.6217 -0.4356 -3.0789 H 0 0 0 0 0 0 -5.7441 0.2673 -1.9843 H 0 0 0 0 0 0 -5.7029 1.9624 -0.1611 H 0 0 0 0 0 0 -3.5364 2.9444 0.5772 H 0 0 0 0 0 0 -1.0693 -0.2146 0.2203 H 0 0 0 0 0 0 1.1108 0.3315 2.2532 H 0 0 0 0 0 0 -0.6083 0.3841 2.5520 H 0 0 0 0 0 0 -0.8276 -2.0264 2.0456 H 0 0 0 0 0 0 0.3882 -1.7939 3.2777 H 0 0 0 0 0 0 1.1538 -3.4112 1.5248 H 0 0 0 0 0 0 2.2013 -2.0169 1.6159 H 0 0 0 0 0 0 -0.0005 -2.4843 -0.4559 H 0 0 0 0 0 0 1.7205 -2.5323 -0.7511 H 0 0 0 0 0 0 0.7295 -0.3558 -1.4824 H 0 0 0 0 0 0 1.9364 -0.1244 -0.2434 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 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 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 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 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02649778 > -21.4493 > 0.000109431 > 1 > ZINC02649778-823 $$$$ ZINC02649780 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.0577 15.9456 -1.4102 C 0 0 0 0 0 0 -5.8776 17.3208 -1.6757 C 0 0 0 0 0 0 -4.8635 17.7020 -2.5688 C 0 0 0 0 0 0 -4.0513 16.7563 -3.1782 C 0 0 0 0 0 0 -4.2149 15.3836 -2.9268 C 0 0 0 0 0 0 -5.2345 14.9683 -2.0368 C 0 0 0 0 0 0 -5.3499 13.5705 -1.8064 N 0 0 0 0 0 0 -6.3202 12.8624 -1.2002 C 0 0 0 0 0 0 -7.3423 13.3431 -0.7172 O 0 0 0 0 0 0 -6.1034 11.3484 -1.1248 C 0 0 0 0 0 0 -5.1496 10.9397 -2.1039 O 0 0 0 0 0 0 -4.7953 9.6515 -2.1726 C 0 0 0 0 0 0 -5.2112 8.7627 -1.4331 O 0 0 0 0 0 0 -3.7773 9.3871 -3.2909 C 0 0 1 0 0 0 -4.2056 9.7782 -4.2139 H 0 0 0 0 0 0 -2.4390 10.0743 -2.9931 C 0 0 0 0 0 0 -1.5108 8.9227 -2.6541 C 0 0 0 0 0 0 -0.3699 9.1351 -2.2502 O 0 0 0 0 0 0 -2.0939 7.7262 -2.8687 N 0 0 0 0 0 0 -3.4071 7.9024 -3.4826 C 0 0 0 0 0 0 -1.5251 6.4265 -2.6541 C 0 0 0 0 0 0 -2.0179 5.3156 -3.3821 C 0 0 0 0 0 0 -1.4832 4.0284 -3.1848 C 0 0 0 0 0 0 -0.4509 3.8221 -2.2537 C 0 0 0 0 0 0 0.0312 4.9159 -1.4914 C 0 0 0 0 0 0 -0.4976 6.2035 -1.7026 C 0 0 0 0 0 0 1.0164 4.7477 -0.5449 O 0 0 0 0 0 0 1.2331 3.3966 -0.1544 C 0 0 0 0 0 0 1.3055 2.5073 -1.4053 C 0 0 0 0 0 0 0.0610 2.5546 -2.0944 O 0 0 0 0 0 0 -3.0379 17.3997 -4.0847 C 0 0 0 0 0 0 -3.4662 18.8867 -4.1197 C 0 0 0 0 0 0 -4.5004 19.0997 -2.9881 C 0 0 0 0 0 0 -6.8339 15.6682 -0.7137 H 0 0 0 0 0 0 -6.5054 18.0592 -1.1989 H 0 0 0 0 0 0 -3.5682 14.6686 -3.4134 H 0 0 0 0 0 0 -4.6164 12.9959 -2.1905 H 0 0 0 0 0 0 -7.0568 10.8422 -1.2879 H 0 0 0 0 0 0 -5.7595 11.0956 -0.1201 H 0 0 0 0 0 0 -2.0575 10.5956 -3.8706 H 0 0 0 0 0 0 -2.4729 10.7821 -2.1635 H 0 0 0 0 0 0 -3.3380 7.6751 -4.5470 H 0 0 0 0 0 0 -4.1358 7.2142 -3.0510 H 0 0 0 0 0 0 -2.8043 5.4293 -4.1126 H 0 0 0 0 0 0 -1.8601 3.1929 -3.7558 H 0 0 0 0 0 0 -0.1064 7.0095 -1.1004 H 0 0 0 0 0 0 0.4313 3.0693 0.5090 H 0 0 0 0 0 0 2.1642 3.3372 0.4093 H 0 0 0 0 0 0 1.5158 1.4748 -1.1264 H 0 0 0 0 0 0 2.1087 2.8340 -2.0675 H 0 0 0 0 0 0 -2.0434 17.2846 -3.6522 H 0 0 0 0 0 0 -3.0430 16.9457 -5.0762 H 0 0 0 0 0 0 -3.9616 19.0761 -5.0728 H 0 0 0 0 0 0 -2.6220 19.5740 -4.0583 H 0 0 0 0 0 0 -5.3760 19.6545 -3.3271 H 0 0 0 0 0 0 -4.0593 19.6263 -2.1411 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 33 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 5 36 1 0 0 0 6 7 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 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02649780 > 14_S_12_20_16_15 > 19.123 > 0.000112207 > 1 > 14_S_12_20_16_15 > 14_S_12_20_16_15 > ZINC02649780-824 $$$$ ZINC02650313 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4734 1.1282 -1.8657 C 0 0 0 0 0 0 0.3073 1.9425 -0.5992 C 0 0 0 0 0 0 0.5556 1.3545 0.6584 C 0 0 0 0 0 0 0.3891 2.1080 1.8367 C 0 0 0 0 0 0 -0.0216 3.4531 1.7612 C 0 0 0 0 0 0 -0.2632 4.0491 0.5066 C 0 0 0 0 0 0 -0.1073 3.2884 -0.6720 C 0 0 0 0 0 0 -0.6796 5.4448 0.4332 C 0 0 0 0 0 0 -1.8424 5.8407 0.9565 N 0 0 0 0 0 0 -1.9297 7.1829 0.7046 N 0 0 0 0 0 0 -0.8083 7.4982 0.0592 C 0 0 0 0 0 0 0.0333 6.4535 -0.1307 N 0 0 0 0 0 0 1.3749 6.3562 -0.7405 C 0 0 1 0 0 0 1.6387 5.3061 -0.6302 H 0 0 0 0 0 0 1.4076 6.5437 -2.2782 C 0 0 0 0 0 0 1.8490 7.9355 -2.7591 C 0 0 0 0 0 0 3.1227 8.4059 -2.0463 C 0 0 0 0 0 0 2.9386 8.4260 -0.5235 C 0 0 0 0 0 0 2.5386 7.0464 0.0344 C 0 0 1 0 0 0 3.4147 6.4136 -0.1220 H 0 0 0 0 0 0 2.3189 7.1056 1.5566 C 0 0 0 0 0 0 -0.5002 9.1445 -0.4589 S 0 0 0 0 0 0 -0.7759 9.9691 1.1454 C 0 0 0 0 0 0 0.1341 11.1715 1.3973 C 0 0 0 0 0 0 0.1581 11.6755 2.5181 O 0 0 0 0 0 0 0.8617 11.6002 0.3545 N 0 0 0 0 0 0 1.8201 12.6298 0.2916 C 0 0 0 0 0 0 2.1573 13.5435 1.3281 C 0 0 0 0 0 0 3.1250 14.3175 0.7539 C 0 0 0 0 0 0 3.3572 13.9105 -0.5228 O 0 0 0 0 0 0 2.5158 12.8296 -0.8104 N 0 0 0 0 0 0 3.9325 15.4681 1.2441 C 0 0 0 0 0 0 -0.4636 0.6311 -2.1180 H 0 0 0 0 0 0 0.7620 1.7632 -2.7037 H 0 0 0 0 0 0 1.2434 0.3662 -1.7411 H 0 0 0 0 0 0 0.8671 0.3217 0.7258 H 0 0 0 0 0 0 0.5720 1.6528 2.7994 H 0 0 0 0 0 0 -0.1562 4.0307 2.6648 H 0 0 0 0 0 0 -0.3091 3.7445 -1.6307 H 0 0 0 0 0 0 2.1180 5.8239 -2.6882 H 0 0 0 0 0 0 0.4449 6.2806 -2.7186 H 0 0 0 0 0 0 2.0264 7.9050 -3.8348 H 0 0 0 0 0 0 1.0536 8.6637 -2.6233 H 0 0 0 0 0 0 3.9552 7.7512 -2.3080 H 0 0 0 0 0 0 3.3951 9.4027 -2.3967 H 0 0 0 0 0 0 3.8722 8.7475 -0.0594 H 0 0 0 0 0 0 2.2108 9.1833 -0.2491 H 0 0 0 0 0 0 2.0835 6.1200 1.9601 H 0 0 0 0 0 0 3.2158 7.4589 2.0664 H 0 0 0 0 0 0 1.5071 7.7809 1.8260 H 0 0 0 0 0 0 -1.8190 10.2777 1.2165 H 0 0 0 0 0 0 -0.6041 9.2597 1.9560 H 0 0 0 0 0 0 0.7353 11.0801 -0.5011 H 0 0 0 0 0 0 1.7550 13.6173 2.3276 H 0 0 0 0 0 0 3.7543 16.3512 0.6308 H 0 0 0 0 0 0 3.6780 15.7131 2.2751 H 0 0 0 0 0 0 4.9966 15.2359 1.2025 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 39 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 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02650313 > 13_S_12_19_15_14 > 19_R_13_18_21_20 > -1.99518 > 7.73535e-05 > 1 > 13_S_12_19_15_14 > 19_R_13_18_21_20 > 13_S_12_19_15_14 > 19_R_13_18_21_20 > ZINC02650313-825 $$$$ ZINC02650405 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -7.0084 -9.8368 0.1182 C 0 0 0 0 0 0 -6.1821 -8.5659 -0.1161 C 0 0 0 0 0 0 -6.9931 -7.5391 -0.7909 N 0 0 0 0 0 0 -6.9955 -7.5358 -2.2644 C 0 0 0 0 0 0 -5.7264 -6.8867 -2.8365 C 0 0 0 0 0 0 -7.8476 -6.3366 0.1203 S 0 0 0 0 0 0 -8.0194 -6.8490 1.4862 O 0 0 0 0 0 0 -8.9898 -5.8806 -0.6826 O 0 0 0 0 0 0 -6.6755 -4.9906 0.2049 C 0 0 0 0 0 0 -5.7010 -4.9749 1.2165 C 0 0 0 0 0 0 -4.8045 -3.8833 1.2879 C 0 0 0 0 0 0 -4.9012 -2.8242 0.3496 C 0 0 0 0 0 0 -6.7539 -3.9192 -0.7019 C 0 0 0 0 0 0 -4.0839 -1.7431 0.3604 N 0 0 0 0 0 0 -3.6213 -1.0786 -0.8590 C 0 0 0 0 0 0 -2.1123 -1.3038 -1.0769 C 0 0 0 0 0 0 -1.3182 -1.0063 0.1195 N 0 0 0 0 0 0 -1.8335 -1.5448 1.3786 C 0 0 0 0 0 0 -3.3431 -1.2899 1.5373 C 0 0 0 0 0 0 0.0017 -0.7253 -0.0167 C 0 0 0 0 0 0 0.9922 -1.6390 0.4060 C 0 0 0 0 0 0 2.3577 -1.3378 0.2287 C 0 0 0 0 0 0 2.7426 -0.1215 -0.3690 C 0 0 0 0 0 0 1.7618 0.7998 -0.7830 C 0 0 0 0 0 0 0.4003 0.4983 -0.6005 C 0 0 0 0 0 0 -0.5603 1.3966 -0.9478 O 0 0 0 0 0 0 -7.3571 -10.2682 -0.8205 H 0 0 0 0 0 0 -6.4176 -10.5974 0.6295 H 0 0 0 0 0 0 -7.8842 -9.6319 0.7356 H 0 0 0 0 0 0 -5.2982 -8.8026 -0.7087 H 0 0 0 0 0 0 -5.8240 -8.1818 0.8394 H 0 0 0 0 0 0 -7.0868 -8.5608 -2.6272 H 0 0 0 0 0 0 -7.8806 -7.0138 -2.6310 H 0 0 0 0 0 0 -5.7586 -6.8892 -3.9269 H 0 0 0 0 0 0 -5.6208 -5.8514 -2.5167 H 0 0 0 0 0 0 -4.8264 -7.4259 -2.5414 H 0 0 0 0 0 0 -5.6595 -5.7906 1.9253 H 0 0 0 0 0 0 -4.0515 -3.8872 2.0626 H 0 0 0 0 0 0 -7.5063 -3.8670 -1.4814 H 0 0 0 0 0 0 -3.8260 -0.0105 -0.7721 H 0 0 0 0 0 0 -4.1622 -1.4211 -1.7412 H 0 0 0 0 0 0 -1.7701 -0.7112 -1.9279 H 0 0 0 0 0 0 -1.9327 -2.3450 -1.3510 H 0 0 0 0 0 0 -1.6287 -2.6159 1.4150 H 0 0 0 0 0 0 -1.2957 -1.0961 2.2168 H 0 0 0 0 0 0 -3.5142 -0.2185 1.6544 H 0 0 0 0 0 0 -3.7171 -1.7440 2.4547 H 0 0 0 0 0 0 0.7200 -2.5827 0.8529 H 0 0 0 0 0 0 3.1134 -2.0417 0.5474 H 0 0 0 0 0 0 3.7899 0.1095 -0.5051 H 0 0 0 0 0 0 2.0534 1.7402 -1.2285 H 0 0 0 0 0 0 -1.3642 1.0612 -0.5812 H 0 0 0 0 0 0 -5.8672 -2.8936 -0.6003 N 0 3 0 0 0 0 -5.9671 -2.1192 -1.2608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 14 1 0 0 0 12 53 2 0 0 0 13 39 1 0 0 0 13 53 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02650405 > 35.8338 > 6.39978e-05 > 1 > ZINC02650405-826 $$$$ ZINC02650956 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.5792 -0.9338 1.6772 C 0 0 0 0 0 0 -5.9089 -0.8594 0.1763 C 0 0 0 0 0 0 -7.1105 0.0726 -0.0468 C 0 0 0 0 0 0 -4.7165 -0.4061 -0.7037 C 0 0 0 0 0 0 -3.4823 -1.3455 -0.7791 C 0 0 1 0 0 0 -2.4213 -0.7568 -1.7057 C 0 0 0 0 0 0 -2.5505 -0.6483 -2.9250 O 0 0 0 0 0 0 -1.3500 -0.4297 -0.9830 N 0 0 0 0 0 0 -1.4903 -0.8086 0.2913 C 0 0 0 0 0 0 -0.6452 -0.7199 1.1771 O 0 0 0 0 0 0 -2.7057 -1.3364 0.4473 N 0 0 0 0 0 0 -0.1067 0.0957 -1.5478 C 0 0 0 0 0 0 -0.0797 1.6262 -1.4866 C 0 0 0 0 0 0 -1.0553 2.2447 -1.0619 O 0 0 0 0 0 0 1.0542 2.1959 -1.9223 N 0 0 0 0 0 0 1.4284 3.5642 -2.0100 C 0 0 0 0 0 0 0.6041 4.6467 -1.6199 C 0 0 0 0 0 0 1.0937 5.9535 -1.7577 C 0 0 0 0 0 0 2.3866 6.2442 -2.2736 C 0 0 0 0 0 0 3.1900 5.1473 -2.6556 C 0 0 0 0 0 0 2.7229 3.8118 -2.5284 C 0 0 0 0 0 0 3.4675 2.7042 -2.8868 O 0 0 0 0 0 0 4.7722 2.9100 -3.4099 C 0 0 0 0 0 0 2.5096 7.6949 -2.2542 C 0 0 0 0 0 0 3.4859 8.6551 -2.6082 C 0 0 0 0 0 0 3.2365 10.0348 -2.4395 C 0 0 0 0 0 0 2.0060 10.4833 -1.9136 C 0 0 0 0 0 0 1.0142 9.5514 -1.5520 C 0 0 0 0 0 0 1.2797 8.1836 -1.7266 C 0 0 0 0 0 0 0.4425 7.1268 -1.4343 O 0 0 0 0 0 0 -3.8360 -2.7861 -1.2017 C 0 0 0 0 0 0 -5.1507 0.0019 2.0386 H 0 0 0 0 0 0 -6.4751 -1.1342 2.2660 H 0 0 0 0 0 0 -4.8787 -1.7374 1.8982 H 0 0 0 0 0 0 -6.2224 -1.8523 -0.1472 H 0 0 0 0 0 0 -7.4036 0.0980 -1.0970 H 0 0 0 0 0 0 -7.9800 -0.2573 0.5228 H 0 0 0 0 0 0 -6.8834 1.0951 0.2579 H 0 0 0 0 0 0 -4.3976 0.5902 -0.3897 H 0 0 0 0 0 0 -5.0859 -0.2709 -1.7226 H 0 0 0 0 0 0 -3.0494 -1.6663 1.3337 H 0 0 0 0 0 0 0.0061 -0.2208 -2.5859 H 0 0 0 0 0 0 0.7533 -0.3005 -1.0054 H 0 0 0 0 0 0 1.7750 1.5680 -2.2455 H 0 0 0 0 0 0 -0.3880 4.5104 -1.2197 H 0 0 0 0 0 0 4.1703 5.3672 -3.0468 H 0 0 0 0 0 0 4.7451 3.4896 -4.3338 H 0 0 0 0 0 0 5.4179 3.4103 -2.6868 H 0 0 0 0 0 0 5.2238 1.9453 -3.6408 H 0 0 0 0 0 0 4.4323 8.3272 -3.0118 H 0 0 0 0 0 0 3.9945 10.7537 -2.7156 H 0 0 0 0 0 0 1.8237 11.5408 -1.7880 H 0 0 0 0 0 0 0.0668 9.8763 -1.1480 H 0 0 0 0 0 0 -2.9439 -3.3738 -1.4238 H 0 0 0 0 0 0 -4.3843 -3.3120 -0.4204 H 0 0 0 0 0 0 -4.4549 -2.7865 -2.1001 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 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 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02650956 > 5_S_11_6_4_31 > -30.1571 > 8.70222e-05 > 1 > 5_S_11_6_4_31 > 5_S_11_6_4_31 > ZINC02650956-827 $$$$ ZINC02651057 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 13.2348 5.1579 -9.6786 C 0 0 0 0 0 0 12.6382 4.3603 -8.5075 C 0 0 0 0 0 0 13.1964 4.8764 -7.1680 C 0 0 0 0 0 0 11.0923 4.3804 -8.5587 C 0 0 0 0 0 0 10.4257 3.4053 -7.5811 C 0 0 0 0 0 0 10.7442 2.2189 -7.6059 O 0 0 0 0 0 0 9.5024 3.9344 -6.7589 N 0 0 0 0 0 0 8.7234 3.3080 -5.7473 C 0 0 0 0 0 0 7.6113 4.0221 -5.2558 C 0 0 0 0 0 0 6.7994 3.4768 -4.2427 C 0 0 0 0 0 0 7.0837 2.2065 -3.6933 C 0 0 0 0 0 0 8.2068 1.4955 -4.1789 C 0 0 0 0 0 0 9.0200 2.0408 -5.1916 C 0 0 0 0 0 0 6.1978 1.6650 -2.6205 C 0 0 0 0 0 0 5.2403 2.2969 -2.1669 O 0 0 0 0 0 0 6.5126 0.2623 -2.0740 C 0 0 0 0 0 0 5.5369 -0.1357 -1.0536 N 0 0 0 0 0 0 4.3865 -0.7593 -1.3171 C 0 0 0 0 0 0 4.0367 -1.2056 -2.4108 O 0 0 0 0 0 0 3.5680 -0.8489 -0.0227 C 0 0 2 0 0 0 3.3230 -2.3150 0.4062 C 0 0 0 0 0 0 2.1362 -2.9487 -0.3272 C 0 0 0 0 0 0 0.8453 -2.1697 -0.0577 C 0 0 0 0 0 0 0.9998 -0.6604 -0.1808 C 0 0 0 0 0 0 2.2726 -0.0273 -0.1490 C 0 0 0 0 0 0 2.3317 1.3860 -0.2417 C 0 0 0 0 0 0 1.1592 2.1524 -0.3687 C 0 0 0 0 0 0 -0.0940 1.5179 -0.4005 C 0 0 0 0 0 0 -0.1709 0.1172 -0.3051 C 0 0 0 0 0 0 4.5310 -0.2279 0.8686 N 0 0 0 0 0 0 5.6233 0.2039 0.2375 C 0 0 0 0 0 0 6.5501 0.8064 0.7707 O 0 0 0 0 0 0 12.9520 6.2100 -9.6316 H 0 0 0 0 0 0 14.3242 5.1066 -9.6753 H 0 0 0 0 0 0 12.8956 4.7642 -10.6375 H 0 0 0 0 0 0 12.9664 3.3252 -8.6234 H 0 0 0 0 0 0 12.8562 4.2677 -6.3294 H 0 0 0 0 0 0 14.2866 4.8458 -7.1607 H 0 0 0 0 0 0 12.8934 5.9064 -6.9778 H 0 0 0 0 0 0 10.7588 4.0949 -9.5571 H 0 0 0 0 0 0 10.7277 5.3949 -8.3947 H 0 0 0 0 0 0 9.3149 4.9126 -6.9037 H 0 0 0 0 0 0 7.3631 4.9952 -5.6539 H 0 0 0 0 0 0 5.9489 4.0423 -3.8870 H 0 0 0 0 0 0 8.4718 0.5247 -3.7886 H 0 0 0 0 0 0 9.8729 1.4663 -5.5206 H 0 0 0 0 0 0 7.5167 0.2597 -1.6478 H 0 0 0 0 0 0 6.5090 -0.4541 -2.8966 H 0 0 0 0 0 0 4.2188 -2.9181 0.2485 H 0 0 0 0 0 0 3.1209 -2.3504 1.4774 H 0 0 0 0 0 0 2.3324 -2.9586 -1.4002 H 0 0 0 0 0 0 2.0118 -3.9907 -0.0315 H 0 0 0 0 0 0 0.4946 -2.3832 0.9528 H 0 0 0 0 0 0 0.0629 -2.5129 -0.7361 H 0 0 0 0 0 0 3.2808 1.9028 -0.2334 H 0 0 0 0 0 0 1.2240 3.2281 -0.4472 H 0 0 0 0 0 0 -0.9956 2.1048 -0.4993 H 0 0 0 0 0 0 -1.1395 -0.3611 -0.3269 H 0 0 0 0 0 0 4.3418 -0.0331 1.8376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 31 1 0 0 0 17 18 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 30 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 59 1 0 0 0 31 32 2 0 0 0 M END > ZINC02651057 > 20_S_30_18_25_21 > -1.80878 > 7.95804e-05 > 1 > 20_S_30_18_25_21 > 20_S_30_18_25_21 > ZINC02651057-828 $$$$ ZINC02652182 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.0378 -2.0208 -1.3869 C 0 0 0 0 0 0 -0.3352 -1.8803 -1.0244 C 0 0 0 0 0 0 -0.8178 -0.6131 -1.2277 C 0 0 0 0 0 0 0.3956 0.4188 -1.9488 S 0 0 0 0 0 0 1.5749 -0.8648 -1.8919 C 0 0 0 0 0 0 -2.1787 -0.0660 -1.0451 C 0 0 0 0 0 0 -3.1113 -0.6249 -1.6242 O 0 0 0 0 0 0 -2.3580 0.9903 -0.2109 N 0 0 0 0 0 0 -1.3365 1.5000 0.7131 C 0 0 0 0 0 0 -2.0414 2.5050 1.6256 C 0 0 0 0 0 0 -3.2535 2.9509 0.8287 C 0 0 0 0 0 0 -3.6270 1.7178 -0.0112 C 0 0 1 0 0 0 -4.2855 1.0690 0.5677 H 0 0 0 0 0 0 -4.3269 2.1176 -1.3289 C 0 0 0 0 0 0 -4.0207 3.0896 -2.0191 O 0 0 0 0 0 0 -5.2683 1.2227 -1.6369 O 0 0 0 0 0 0 -5.9206 1.2738 -2.8986 C 0 0 0 0 0 0 -6.4475 -0.1200 -3.2421 C 0 0 0 0 0 0 -7.5593 -0.2266 -3.7572 O 0 0 0 0 0 0 -5.6311 -1.1504 -2.9505 N 0 0 0 0 0 0 -5.8121 -2.5468 -3.1492 C 0 0 0 0 0 0 -6.8290 -3.1072 -3.9725 C 0 0 0 0 0 0 -6.9405 -4.5057 -4.1353 C 0 0 0 0 0 0 -6.0203 -5.3316 -3.4699 C 0 0 0 0 0 0 -5.0206 -4.7938 -2.6721 C 0 0 0 0 0 0 -4.8942 -3.4054 -2.4983 C 0 0 0 0 0 0 -4.1551 -5.8663 -2.0707 C 0 0 0 0 0 0 -4.8862 -7.1798 -2.4405 C 0 0 0 0 0 0 -5.9549 -6.8334 -3.5055 C 0 0 0 0 0 0 1.5706 -2.9549 -1.2764 H 0 0 0 0 0 0 -0.9205 -2.6989 -0.6313 H 0 0 0 0 0 0 2.5797 -0.6912 -2.2519 H 0 0 0 0 0 0 -0.8630 0.7013 1.2868 H 0 0 0 0 0 0 -0.5614 2.0173 0.1477 H 0 0 0 0 0 0 -2.3726 2.0013 2.5351 H 0 0 0 0 0 0 -1.3975 3.3339 1.9226 H 0 0 0 0 0 0 -4.0744 3.2839 1.4645 H 0 0 0 0 0 0 -2.9670 3.7932 0.1960 H 0 0 0 0 0 0 -6.7425 1.9902 -2.8621 H 0 0 0 0 0 0 -5.2459 1.5805 -3.7005 H 0 0 0 0 0 0 -4.7717 -0.8865 -2.4727 H 0 0 0 0 0 0 -7.5354 -2.4842 -4.4986 H 0 0 0 0 0 0 -7.7149 -4.9255 -4.7600 H 0 0 0 0 0 0 -4.1067 -3.0091 -1.8744 H 0 0 0 0 0 0 -3.1638 -5.8230 -2.5230 H 0 0 0 0 0 0 -4.0544 -5.7388 -0.9924 H 0 0 0 0 0 0 -4.2062 -7.9689 -2.7622 H 0 0 0 0 0 0 -5.3999 -7.5452 -1.5505 H 0 0 0 0 0 0 -6.9239 -7.2797 -3.2796 H 0 0 0 0 0 0 -5.6441 -7.1559 -4.4997 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 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 41 1 0 0 0 21 26 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02652182 > 12_S_8_14_11_13 > 19.2865 > 8.29475e-05 > 1 > 12_S_8_14_11_13 > 12_S_8_14_11_13 > ZINC02652182-829 $$$$ ZINC02652365 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.8637 2.2424 -2.9890 C 0 0 0 0 0 0 7.6938 1.2440 -2.8948 C 0 0 1 0 0 0 7.0875 1.3123 -3.8006 H 0 0 0 0 0 0 8.1743 -0.2164 -2.8177 C 0 0 0 0 0 0 9.2462 -0.5312 -3.3346 O 0 0 0 0 0 0 7.3553 -1.0892 -2.2024 N 0 0 0 0 0 0 7.5342 -2.4813 -1.9894 C 0 0 0 0 0 0 6.3755 -3.2689 -1.8341 C 0 0 0 0 0 0 6.4805 -4.6518 -1.5998 C 0 0 0 0 0 0 7.7471 -5.2588 -1.5069 C 0 0 0 0 0 0 8.9229 -4.4829 -1.6435 C 0 0 0 0 0 0 8.8053 -3.0937 -1.8785 C 0 0 0 0 0 0 10.2811 -5.0863 -1.5293 C 0 0 0 0 0 0 11.3222 -4.4324 -1.5265 O 0 0 0 0 0 0 10.3749 -6.6038 -1.4111 C 0 0 0 0 0 0 6.9233 1.5370 -1.7309 O 0 0 0 0 0 0 5.8739 2.3709 -1.7873 C 0 0 0 0 0 0 5.5220 3.0072 -2.7803 O 0 0 0 0 0 0 5.1269 2.3755 -0.4362 C 0 0 1 0 0 0 5.7741 1.9652 0.3399 H 0 0 0 0 0 0 4.6851 3.7939 -0.0398 C 0 0 0 0 0 0 3.4469 3.5739 0.8103 C 0 0 0 0 0 0 2.8113 2.3068 0.2356 C 0 0 0 0 0 0 3.8879 1.5747 -0.4434 N 0 0 0 0 0 0 3.7789 0.3071 -0.9157 C 0 0 0 0 0 0 4.7536 -0.3565 -1.2716 O 0 0 0 0 0 0 2.4478 -0.3341 -0.9497 C 0 0 0 0 0 0 2.0061 -1.4951 -0.3693 C 0 0 0 0 0 0 0.6548 -1.8089 -0.7039 C 0 0 0 0 0 0 0.0949 -0.8981 -1.5622 C 0 0 0 0 0 0 1.2260 0.3581 -1.9913 S 0 0 0 0 0 0 9.5178 2.1667 -2.1200 H 0 0 0 0 0 0 9.4690 2.0558 -3.8768 H 0 0 0 0 0 0 8.5016 3.2683 -3.0513 H 0 0 0 0 0 0 6.4643 -0.7048 -1.8935 H 0 0 0 0 0 0 5.3961 -2.8172 -1.9023 H 0 0 0 0 0 0 5.5857 -5.2468 -1.4901 H 0 0 0 0 0 0 7.7949 -6.3217 -1.3224 H 0 0 0 0 0 0 9.7064 -2.5025 -1.9668 H 0 0 0 0 0 0 9.8677 -7.0818 -2.2485 H 0 0 0 0 0 0 11.4193 -6.9148 -1.4197 H 0 0 0 0 0 0 9.9236 -6.9400 -0.4784 H 0 0 0 0 0 0 4.4106 4.3847 -0.9160 H 0 0 0 0 0 0 5.4667 4.3388 0.4904 H 0 0 0 0 0 0 2.7692 4.4288 0.8062 H 0 0 0 0 0 0 3.7461 3.3945 1.8442 H 0 0 0 0 0 0 2.0503 2.5891 -0.4921 H 0 0 0 0 0 0 2.3328 1.7098 1.0139 H 0 0 0 0 0 0 2.6058 -2.1185 0.2781 H 0 0 0 0 0 0 0.1535 -2.6850 -0.3168 H 0 0 0 0 0 0 -0.9009 -0.8951 -1.9838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 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 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 M END > ZINC02652365 > 2_S_16_4_1_3 > 19_R_24_17_21_20 > 9.59703 > 6.02241e-05 > 1 > 2_S_16_4_1_3 > 19_R_24_17_21_20 > 2_S_16_4_1_3 > 19_R_24_17_21_20 > ZINC02652365-830 $$$$ ZINC02652593 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6374 10.1477 -0.0110 C 0 0 0 0 0 0 -1.8954 8.6502 -0.2200 C 0 0 0 0 0 0 -3.0834 8.0162 1.0251 S 0 0 0 0 0 0 -4.4463 8.2298 0.5186 O 0 0 0 0 0 0 -2.7034 8.5864 2.3231 O 0 0 0 0 0 0 -2.7379 6.3168 1.0929 N 0 0 2 0 0 0 -1.5439 5.9654 1.8919 C 0 0 0 0 0 0 -1.2434 4.4830 2.0498 C 0 0 0 0 0 0 -0.1758 4.0754 2.8765 C 0 0 0 0 0 0 0.1341 2.7084 3.0136 C 0 0 0 0 0 0 -0.6225 1.7428 2.3229 C 0 0 0 0 0 0 -1.6892 2.1445 1.4965 C 0 0 0 0 0 0 -1.9973 3.5139 1.3576 C 0 0 0 0 0 0 -3.1595 3.9520 0.4936 C 0 0 0 0 0 0 -3.0147 5.3948 -0.0482 C 0 0 1 0 0 0 -2.1453 5.4230 -0.7059 H 0 0 0 0 0 0 -4.2324 5.7112 -0.9395 C 0 0 0 0 0 0 -5.2945 5.0973 -0.8366 O 0 0 0 0 0 0 -3.9980 6.6865 -1.8283 O 0 0 0 0 0 0 -5.0312 7.0907 -2.7231 C 0 0 0 0 0 0 -4.8508 8.5702 -3.0518 C 0 0 0 0 0 0 -4.6753 8.9132 -4.2191 O 0 0 0 0 0 0 -4.8985 9.4057 -2.0000 N 0 0 0 0 0 0 -4.8057 10.8218 -1.9490 C 0 0 0 0 0 0 -5.1693 11.4395 -0.7337 C 0 0 0 0 0 0 -5.0821 12.8365 -0.5850 C 0 0 0 0 0 0 -4.6278 13.6341 -1.6536 C 0 0 0 0 0 0 -4.2564 13.0243 -2.8682 C 0 0 0 0 0 0 -4.3419 11.6266 -3.0174 C 0 0 0 0 0 0 -4.5324 15.1374 -1.4954 C 0 0 0 0 0 0 -1.1811 10.3364 0.9614 H 0 0 0 0 0 0 -0.9724 10.5460 -0.7770 H 0 0 0 0 0 0 -2.5664 10.7150 -0.0492 H 0 0 0 0 0 0 -0.9635 8.1012 -0.1214 H 0 0 0 0 0 0 -2.2940 8.4600 -1.2130 H 0 0 0 0 0 0 -1.6599 6.3822 2.8936 H 0 0 0 0 0 0 -0.6667 6.4451 1.4591 H 0 0 0 0 0 0 0.4102 4.8104 3.4096 H 0 0 0 0 0 0 0.9510 2.4001 3.6500 H 0 0 0 0 0 0 -0.3879 0.6936 2.4309 H 0 0 0 0 0 0 -2.2723 1.3975 0.9771 H 0 0 0 0 0 0 -4.0624 3.8662 1.1010 H 0 0 0 0 0 0 -3.2736 3.2496 -0.3339 H 0 0 0 0 0 0 -4.9817 6.4928 -3.6341 H 0 0 0 0 0 0 -6.0328 6.9682 -2.3053 H 0 0 0 0 0 0 -5.0323 8.9485 -1.1012 H 0 0 0 0 0 0 -5.5151 10.8439 0.0998 H 0 0 0 0 0 0 -5.3650 13.2904 0.3538 H 0 0 0 0 0 0 -3.9016 13.6241 -3.6938 H 0 0 0 0 0 0 -4.0381 11.1981 -3.9602 H 0 0 0 0 0 0 -4.6902 15.6400 -2.4501 H 0 0 0 0 0 0 -5.2838 15.5040 -0.7954 H 0 0 0 0 0 0 -3.5474 15.4145 -1.1193 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 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 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 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02652593 > 15_S_6_17_14_16 > -63.6488 > 7.78026e-05 > 1 > 6_R_3_15_7 > 15_S_6_17_14_16 > 6_R_3_15_7 > 15_S_6_17_14_16 > ZINC02652593-831 $$$$ ZINC02653462 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5323 0.1880 -0.2053 C 0 0 0 0 0 0 1.1110 -0.2553 -0.1868 C 0 0 0 0 0 0 -0.0505 0.3125 -0.6277 C 0 0 0 0 0 0 -1.0294 -0.6608 -0.2887 C 0 0 0 0 0 0 -0.5163 -1.7210 0.3036 N 0 0 0 0 0 0 0.8589 -1.4698 0.3726 O 0 0 0 0 0 0 -2.4137 -0.5822 -0.5238 N 0 0 0 0 0 0 -3.1257 0.3423 -1.1875 C 0 0 0 0 0 0 -2.6567 1.3710 -1.6702 O 0 0 0 0 0 0 -4.6257 0.0611 -1.3245 C 0 0 0 0 0 0 -4.9007 -1.2541 -0.8534 O 0 0 0 0 0 0 -6.1275 -1.7871 -0.9771 C 0 0 0 0 0 0 -7.0699 -1.1800 -1.4824 O 0 0 0 0 0 0 -6.1737 -3.1825 -0.4346 C 0 0 0 0 0 0 -4.9656 -3.9196 -0.4159 C 0 0 0 0 0 0 -4.9397 -5.2269 0.0879 C 0 0 0 0 0 0 -6.0508 -5.8248 0.5469 N 0 0 0 0 0 0 -7.2193 -5.1580 0.5433 C 0 0 0 0 0 0 -7.3457 -3.8222 0.0670 C 0 0 0 0 0 0 -8.6180 -3.1925 0.1284 C 0 0 0 0 0 0 -9.7403 -3.8739 0.6335 C 0 0 0 0 0 0 -9.6122 -5.1941 1.0911 C 0 0 0 0 0 0 -8.3560 -5.8214 1.0439 C 0 0 0 0 0 0 -3.6911 -6.0168 0.1472 C 0 0 0 0 0 0 -2.4483 -5.3906 0.3836 C 0 0 0 0 0 0 -1.2561 -6.1353 0.4227 C 0 0 0 0 0 0 -1.2775 -7.5371 0.2266 C 0 0 0 0 0 0 -2.5128 -8.1828 -0.0061 C 0 0 0 0 0 0 -3.7042 -7.4159 -0.0441 C 0 0 0 0 0 0 -2.4799 -9.5502 -0.1894 O 0 0 0 0 0 0 -3.7083 -10.2386 -0.3686 C 0 0 0 0 0 0 -0.1476 -8.3284 0.2503 O 0 0 0 0 0 0 1.1064 -7.7098 0.4936 C 0 0 0 0 0 0 3.1466 -0.5146 -0.7683 H 0 0 0 0 0 0 2.6295 1.1702 -0.6673 H 0 0 0 0 0 0 2.9292 0.2482 0.8080 H 0 0 0 0 0 0 -0.1794 1.2679 -1.1147 H 0 0 0 0 0 0 -2.9512 -1.3601 -0.1762 H 0 0 0 0 0 0 -5.1864 0.7990 -0.7484 H 0 0 0 0 0 0 -4.9096 0.1656 -2.3735 H 0 0 0 0 0 0 -4.0515 -3.5054 -0.8131 H 0 0 0 0 0 0 -8.7750 -2.1790 -0.2033 H 0 0 0 0 0 0 -10.7026 -3.3804 0.6695 H 0 0 0 0 0 0 -10.4708 -5.7225 1.4805 H 0 0 0 0 0 0 -8.2463 -6.8335 1.4009 H 0 0 0 0 0 0 -2.3987 -4.3249 0.5503 H 0 0 0 0 0 0 -0.3363 -5.6025 0.6082 H 0 0 0 0 0 0 -4.6597 -7.8829 -0.2246 H 0 0 0 0 0 0 -4.3697 -10.1052 0.4886 H 0 0 0 0 0 0 -4.2191 -9.9126 -1.2756 H 0 0 0 0 0 0 -3.5101 -11.3056 -0.4683 H 0 0 0 0 0 0 1.8885 -8.4688 0.4834 H 0 0 0 0 0 0 1.3472 -6.9785 -0.2791 H 0 0 0 0 0 0 1.1297 -7.2264 1.4712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 24 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 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 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 32 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 33 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC02653462 > -56.1626 > 9.90663e-05 > 1 > ZINC02653462-832 $$$$ ZINC02655412 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 10.0722 -6.9207 -0.4157 C 0 0 0 0 0 0 9.0549 -6.0046 -1.1301 C 0 0 0 0 0 0 8.6128 -6.7160 -2.4244 C 0 0 0 0 0 0 9.7782 -4.6916 -1.4893 C 0 0 0 0 0 0 7.8192 -5.6920 -0.2667 C 0 0 0 0 0 0 7.6620 -6.1981 1.0451 C 0 0 0 0 0 0 6.5195 -5.8889 1.8066 C 0 0 0 0 0 0 5.4990 -5.0664 1.2744 C 0 0 0 0 0 0 5.6438 -4.5593 -0.0344 C 0 0 0 0 0 0 6.7972 -4.8685 -0.7919 C 0 0 0 0 0 0 4.5848 -3.7369 -0.4954 N 0 0 0 0 0 0 4.3136 -3.2339 -1.7118 C 0 0 0 0 0 0 5.0080 -3.4035 -2.7116 O 0 0 0 0 0 0 3.0285 -2.4064 -1.8246 C 0 0 0 0 0 0 2.5207 -2.1332 -0.5221 O 0 0 0 0 0 0 1.3358 -1.5334 -0.3669 C 0 0 0 0 0 0 0.6092 -1.1840 -1.2969 O 0 0 0 0 0 0 1.0104 -1.3521 1.0584 C 0 0 0 0 0 0 -0.1663 -0.8006 1.4214 C 0 0 0 0 0 0 -0.5042 -0.6207 2.8335 C 0 0 0 0 0 0 -1.5787 -0.1318 3.1806 O 0 0 0 0 0 0 0.5258 -1.0625 3.8021 C 0 0 0 0 0 0 0.3266 -0.9285 5.1940 C 0 0 0 0 0 0 1.3261 -1.3482 6.0938 C 0 0 0 0 0 0 2.5262 -1.8997 5.6049 C 0 0 0 0 0 0 2.7258 -2.0343 4.2172 C 0 0 0 0 0 0 1.7283 -1.6212 3.3122 C 0 0 0 0 0 0 1.9577 -1.7746 1.9656 O 0 0 0 0 0 0 4.3518 -4.7183 1.9620 O 0 0 0 0 0 0 4.1062 -5.3433 3.2135 C 0 0 0 0 0 0 9.6337 -7.8850 -0.1564 H 0 0 0 0 0 0 10.9341 -7.1256 -1.0517 H 0 0 0 0 0 0 10.4546 -6.4637 0.4978 H 0 0 0 0 0 0 7.9512 -6.0965 -3.0302 H 0 0 0 0 0 0 9.4675 -6.9740 -3.0503 H 0 0 0 0 0 0 8.0780 -7.6401 -2.2018 H 0 0 0 0 0 0 10.0852 -4.1537 -0.5917 H 0 0 0 0 0 0 10.6739 -4.8787 -2.0823 H 0 0 0 0 0 0 9.1471 -4.0194 -2.0709 H 0 0 0 0 0 0 8.4093 -6.8299 1.4988 H 0 0 0 0 0 0 6.4534 -6.2967 2.8030 H 0 0 0 0 0 0 6.9163 -4.4734 -1.7876 H 0 0 0 0 0 0 3.8940 -3.5195 0.2103 H 0 0 0 0 0 0 2.3035 -2.9683 -2.4164 H 0 0 0 0 0 0 3.2425 -1.4750 -2.3513 H 0 0 0 0 0 0 -0.8913 -0.4802 0.6873 H 0 0 0 0 0 0 -0.5923 -0.5014 5.5718 H 0 0 0 0 0 0 1.1724 -1.2432 7.1585 H 0 0 0 0 0 0 3.2950 -2.2172 6.2944 H 0 0 0 0 0 0 3.6481 -2.4539 3.8418 H 0 0 0 0 0 0 4.0919 -6.4304 3.1227 H 0 0 0 0 0 0 4.8499 -5.0512 3.9559 H 0 0 0 0 0 0 3.1299 -5.0326 3.5854 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02655412 > -28.9305 > 0.000133819 > 1 > ZINC02655412-833 $$$$ ZINC02655852 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3492 0.0158 0.1464 C 0 0 0 0 0 0 -0.7504 0.7167 1.4014 C 0 0 0 0 0 0 -0.0810 1.1665 2.5064 C 0 0 0 0 0 0 -1.0349 1.7631 3.3762 C 0 0 0 0 0 0 -2.2345 1.6342 2.7334 C 0 0 0 0 0 0 -2.0784 1.0014 1.5339 O 0 0 0 0 0 0 1.3481 1.0696 2.7775 C 0 0 0 0 0 0 2.3145 0.5302 2.0257 N 0 0 0 0 0 0 3.4818 0.6984 2.7351 N 0 0 0 0 0 0 3.1295 1.3263 3.8599 C 0 0 0 0 0 0 1.8033 1.5882 3.9484 O 0 0 0 0 0 0 4.1477 1.8343 5.1923 S 0 0 0 0 0 0 5.7334 1.2458 4.5153 C 0 0 0 0 0 0 6.9316 1.5108 5.4319 C 0 0 0 0 0 0 6.7687 2.0597 6.5223 O 0 0 0 0 0 0 8.2731 1.0757 4.9391 C 0 0 0 0 0 0 8.4470 0.4173 3.6978 C 0 0 0 0 0 0 9.7301 0.0228 3.2703 C 0 0 0 0 0 0 10.8664 0.2828 4.0641 C 0 0 0 0 0 0 10.6950 0.9294 5.3105 C 0 0 0 0 0 0 9.4121 1.3226 5.7382 C 0 0 0 0 0 0 12.1234 -0.1632 3.5715 N 0 0 0 0 0 0 13.3623 0.2173 3.9301 C 0 0 0 0 0 0 13.6129 1.0847 4.7631 O 0 0 0 0 0 0 14.5178 -0.4833 3.2058 C 0 0 0 0 0 0 15.5668 -1.1068 4.1565 C 0 0 0 0 0 0 15.0003 -2.2756 4.9843 C 0 0 0 0 0 0 16.8125 -1.5577 3.3767 C 0 0 0 0 0 0 0.1145 -0.9445 0.3724 H 0 0 0 0 0 0 0.3699 0.6121 -0.4153 H 0 0 0 0 0 0 -1.2107 -0.1678 -0.4958 H 0 0 0 0 0 0 -0.8635 2.2225 4.3389 H 0 0 0 0 0 0 -3.2488 1.9214 2.9723 H 0 0 0 0 0 0 5.6603 0.1736 4.3340 H 0 0 0 0 0 0 5.9083 1.7346 3.5570 H 0 0 0 0 0 0 7.6096 0.2010 3.0512 H 0 0 0 0 0 0 9.8321 -0.4773 2.3180 H 0 0 0 0 0 0 11.5324 1.1298 5.9624 H 0 0 0 0 0 0 9.3088 1.8186 6.6939 H 0 0 0 0 0 0 12.0838 -0.8353 2.8234 H 0 0 0 0 0 0 14.1362 -1.2433 2.5233 H 0 0 0 0 0 0 14.9973 0.2725 2.5827 H 0 0 0 0 0 0 15.8889 -0.3335 4.8573 H 0 0 0 0 0 0 15.7608 -2.6902 5.6470 H 0 0 0 0 0 0 14.1699 -1.9561 5.6152 H 0 0 0 0 0 0 14.6430 -3.0834 4.3451 H 0 0 0 0 0 0 17.2608 -0.7250 2.8333 H 0 0 0 0 0 0 17.5754 -1.9533 4.0482 H 0 0 0 0 0 0 16.5714 -2.3368 2.6527 H 0 0 0 0 0 0 1 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 7 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 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 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 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 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 28 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02655852 > 9.86051 > 8.99501e-05 > 1 > ZINC02655852-834 $$$$ ZINC02656188 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.8424 5.9464 1.4978 C 0 0 0 0 0 0 2.2602 5.0045 0.3555 C 0 0 0 0 0 0 1.8927 3.6019 0.6355 N 0 0 0 0 0 0 0.5673 3.1218 0.3206 C 0 0 0 0 0 0 -0.4442 3.9890 -0.1642 C 0 0 0 0 0 0 -1.7296 3.5037 -0.4736 C 0 0 0 0 0 0 -2.0426 2.1356 -0.3055 C 0 0 0 0 0 0 -1.0446 1.2673 0.1831 C 0 0 0 0 0 0 0.2388 1.7526 0.4950 C 0 0 0 0 0 0 1.1597 0.9026 0.9685 N 0 0 0 0 0 0 2.4661 1.3120 1.4668 C 0 0 1 0 0 0 3.1990 0.7512 0.8836 H 0 0 0 0 0 0 2.8196 2.7901 1.2147 C 0 0 0 0 0 0 3.9406 3.1776 1.5523 O 0 0 0 0 0 0 2.6413 0.9485 2.9644 C 0 0 0 0 0 0 3.0557 -0.5090 3.1763 C 0 0 0 0 0 0 2.2906 -1.4041 2.8235 O 0 0 0 0 0 0 4.2480 -0.7072 3.7664 N 0 0 0 0 0 0 4.9048 -1.9268 4.0919 C 0 0 0 0 0 0 5.9623 -1.8579 5.0223 C 0 0 0 0 0 0 6.6715 -3.0186 5.3813 C 0 0 0 0 0 0 6.3374 -4.2594 4.8077 C 0 0 0 0 0 0 5.2874 -4.3486 3.8614 C 0 0 0 0 0 0 4.5831 -3.1783 3.5112 C 0 0 0 0 0 0 4.9007 -5.5182 3.2433 O 0 0 0 0 0 0 5.5772 -6.7173 3.5897 C 0 0 0 0 0 0 -3.3904 1.5864 -0.6239 C 0 0 0 0 0 0 -3.6926 0.4003 -0.4855 O 0 0 0 0 0 0 -4.2456 2.5222 -1.0795 O 0 0 0 0 0 0 -5.5678 2.1471 -1.4248 C 0 0 0 0 0 0 -6.3310 3.3825 -1.9104 C 0 0 0 0 0 0 0.7687 5.9113 1.6820 H 0 0 0 0 0 0 2.3474 5.6798 2.4270 H 0 0 0 0 0 0 2.1063 6.9782 1.2651 H 0 0 0 0 0 0 3.3346 5.1061 0.1899 H 0 0 0 0 0 0 1.8308 5.3290 -0.5913 H 0 0 0 0 0 0 -0.2688 5.0437 -0.3040 H 0 0 0 0 0 0 -2.4718 4.1984 -0.8409 H 0 0 0 0 0 0 -1.2694 0.2187 0.3223 H 0 0 0 0 0 0 0.9038 -0.0651 1.1258 H 0 0 0 0 0 0 3.3861 1.5880 3.4405 H 0 0 0 0 0 0 1.7136 1.1308 3.5079 H 0 0 0 0 0 0 4.7313 0.1321 4.0429 H 0 0 0 0 0 0 6.2362 -0.9159 5.4747 H 0 0 0 0 0 0 7.4762 -2.9577 6.0992 H 0 0 0 0 0 0 6.9046 -5.1273 5.1068 H 0 0 0 0 0 0 3.7958 -3.2695 2.7784 H 0 0 0 0 0 0 5.1494 -7.5465 3.0264 H 0 0 0 0 0 0 6.6378 -6.6625 3.3410 H 0 0 0 0 0 0 5.4644 -6.9465 4.6502 H 0 0 0 0 0 0 -5.5450 1.3868 -2.2070 H 0 0 0 0 0 0 -6.0678 1.7120 -0.5581 H 0 0 0 0 0 0 -7.3538 3.1231 -2.1836 H 0 0 0 0 0 0 -6.3757 4.1461 -1.1336 H 0 0 0 0 0 0 -5.8516 3.8201 -2.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02656188 > 11_R_10_13_15_12 > 28.2928 > 0.000112837 > 1 > 11_R_10_13_15_12 > 11_R_10_13_15_12 > ZINC02656188-835 $$$$ ZINC02656245 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4685 5.3980 -9.9875 C 0 0 0 0 0 0 -0.5152 4.5715 -9.3849 O 0 0 0 0 0 0 -0.2318 3.9932 -8.1645 C 0 0 0 0 0 0 0.9901 4.1844 -7.4717 C 0 0 0 0 0 0 1.2138 3.5651 -6.2289 C 0 0 0 0 0 0 0.2215 2.7448 -5.6618 C 0 0 0 0 0 0 -0.9966 2.5511 -6.3424 C 0 0 0 0 0 0 -1.2326 3.1713 -7.5953 C 0 0 0 0 0 0 -2.4032 3.0228 -8.3110 O 0 0 0 0 0 0 -3.4290 2.2048 -7.7700 C 0 0 0 0 0 0 0.4553 2.0834 -4.3186 C 0 0 0 0 0 0 -0.0642 2.9522 -3.1615 C 0 0 0 0 0 0 0.1448 2.3059 -1.8619 N 0 0 0 0 0 0 1.2444 2.4570 -1.1155 C 0 0 0 0 0 0 2.2131 3.1599 -1.3934 O 0 0 0 0 0 0 1.1731 1.6177 0.1506 C 0 0 0 0 0 0 -0.2581 1.0559 0.1128 C 0 0 2 0 0 0 -0.2458 -0.0337 0.1564 H 0 0 0 0 0 0 -0.7396 1.4894 -1.2779 C 0 0 0 0 0 0 -1.8263 1.1547 -1.7470 O 0 0 0 0 0 0 -1.1988 1.5674 1.1475 N 0 0 2 0 0 0 -1.3276 2.9675 1.2204 N 0 0 0 0 0 0 -0.8138 3.6542 2.2505 C 0 0 0 0 0 0 -0.1723 3.1170 3.1519 O 0 0 0 0 0 0 -1.1161 5.1247 2.2698 C 0 0 0 0 0 0 -1.1932 5.8725 1.0698 C 0 0 0 0 0 0 -1.4595 7.2562 1.1109 C 0 0 0 0 0 0 -1.6406 7.9051 2.3464 C 0 0 0 0 0 0 -1.5491 7.1721 3.5438 C 0 0 0 0 0 0 -1.2821 5.7888 3.5058 C 0 0 0 0 0 0 -1.8967 9.2332 2.3822 F 0 0 0 0 0 0 0.0902 5.7691 -10.9399 H 0 0 0 0 0 0 0.6980 6.2635 -9.3647 H 0 0 0 0 0 0 1.3853 4.8431 -10.1912 H 0 0 0 0 0 0 1.7751 4.8054 -7.8731 H 0 0 0 0 0 0 2.1497 3.7257 -5.7128 H 0 0 0 0 0 0 -1.7419 1.9219 -5.8813 H 0 0 0 0 0 0 -3.0933 1.1745 -7.6451 H 0 0 0 0 0 0 -3.7835 2.5902 -6.8131 H 0 0 0 0 0 0 -4.2769 2.1937 -8.4546 H 0 0 0 0 0 0 1.5224 1.8894 -4.1980 H 0 0 0 0 0 0 -0.0372 1.1097 -4.3141 H 0 0 0 0 0 0 -1.1262 3.1609 -3.3049 H 0 0 0 0 0 0 0.4327 3.9242 -3.1783 H 0 0 0 0 0 0 1.3847 2.2255 1.0294 H 0 0 0 0 0 0 1.9172 0.8228 0.1006 H 0 0 0 0 0 0 -0.9183 1.2349 2.0715 H 0 0 0 0 0 0 -1.9523 3.4349 0.5776 H 0 0 0 0 0 0 -1.0358 5.4020 0.1101 H 0 0 0 0 0 0 -1.5188 7.8284 0.1966 H 0 0 0 0 0 0 -1.6798 7.6756 4.4904 H 0 0 0 0 0 0 -1.2040 5.2339 4.4308 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 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02656245 > 17_R_21_19_16_18 > 32.1014 > 6.8456e-05 > 1 > 17_R_21_19_16_18 > 21_R_22_17_47 > 17_R_21_19_16_18 > 21_R_22_17_47 > ZINC02656245-836 $$$$ ZINC02656425 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.0859 -9.5872 1.0403 C 0 0 0 0 0 0 -6.4708 -8.3788 0.1740 C 0 0 0 0 0 0 -7.9277 -8.4631 -0.3047 C 0 0 0 0 0 0 -6.1956 -7.0659 0.8946 C 0 0 0 0 0 0 -5.2523 -6.1570 0.3729 C 0 0 0 0 0 0 -4.9917 -4.9402 1.0318 C 0 0 0 0 0 0 -5.6801 -4.6101 2.2238 C 0 0 0 0 0 0 -6.6143 -5.5276 2.7495 C 0 0 0 0 0 0 -6.8737 -6.7436 2.0889 C 0 0 0 0 0 0 -5.4581 -3.4134 2.9586 N 0 0 0 0 0 0 -4.9116 -2.2535 2.5522 C 0 0 0 0 0 0 -4.5201 -2.0305 1.4056 O 0 0 0 0 0 0 -4.8104 -1.1600 3.6191 C 0 0 0 0 0 0 -3.8518 -0.2003 3.2050 O 0 0 0 0 0 0 -3.6068 0.8863 3.9463 C 0 0 0 0 0 0 -4.1626 1.0977 5.0233 O 0 0 0 0 0 0 -2.5962 1.7770 3.2971 C 0 0 0 0 0 0 -1.7046 1.2066 2.3532 C 0 0 0 0 0 0 -0.7633 1.9984 1.6760 C 0 0 0 0 0 0 -0.6672 3.3746 1.9434 C 0 0 0 0 0 0 -1.5307 3.9536 2.8930 C 0 0 0 0 0 0 -2.4949 3.1721 3.5664 C 0 0 0 0 0 0 -3.5376 3.9981 4.6725 Cl 0 0 0 0 0 0 0.3047 1.2315 0.4565 S 0 0 0 0 0 0 0.7752 -0.0502 1.0003 O 0 0 0 0 0 0 1.2554 2.2408 -0.0319 O 0 0 0 0 0 0 -0.7794 0.8735 -0.8459 N 0 0 0 0 0 0 -1.2766 1.9898 -1.6569 C 0 0 0 0 0 0 -1.7033 -0.2632 -0.7160 C 0 0 0 0 0 0 -6.6829 -9.6391 1.9509 H 0 0 0 0 0 0 -6.2299 -10.5216 0.4974 H 0 0 0 0 0 0 -5.0368 -9.5366 1.3340 H 0 0 0 0 0 0 -5.8392 -8.4078 -0.7154 H 0 0 0 0 0 0 -8.6293 -8.4516 0.5294 H 0 0 0 0 0 0 -8.1723 -7.6227 -0.9553 H 0 0 0 0 0 0 -8.1028 -9.3783 -0.8709 H 0 0 0 0 0 0 -4.7172 -6.3869 -0.5370 H 0 0 0 0 0 0 -4.2511 -4.2806 0.6052 H 0 0 0 0 0 0 -7.1486 -5.3081 3.6620 H 0 0 0 0 0 0 -7.5969 -7.4302 2.5037 H 0 0 0 0 0 0 -5.7952 -3.4230 3.9075 H 0 0 0 0 0 0 -4.5157 -1.5981 4.5746 H 0 0 0 0 0 0 -5.7897 -0.6947 3.7446 H 0 0 0 0 0 0 -1.7242 0.1504 2.1249 H 0 0 0 0 0 0 0.0641 3.9753 1.4218 H 0 0 0 0 0 0 -1.4631 5.0118 3.1009 H 0 0 0 0 0 0 -0.4556 2.6555 -1.9269 H 0 0 0 0 0 0 -1.7296 1.6273 -2.5799 H 0 0 0 0 0 0 -2.0179 2.5642 -1.1008 H 0 0 0 0 0 0 -2.5799 0.0106 -0.1282 H 0 0 0 0 0 0 -2.0372 -0.6008 -1.6973 H 0 0 0 0 0 0 -1.2101 -1.1051 -0.2283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02656425 > -15.3336 > 9.14671e-05 > 1 > ZINC02656425-837 $$$$ ZINC02656695 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.2219 -4.0495 2.2649 C 0 0 0 0 0 0 1.1554 -4.8335 1.7529 O 0 0 0 0 0 0 -0.0547 -4.2233 1.4932 C 0 0 0 0 0 0 -0.2883 -2.8386 1.6629 C 0 0 0 0 0 0 -1.5479 -2.2507 1.3845 C 0 0 0 0 0 0 -2.6078 -3.0943 0.9313 C 0 0 0 0 0 0 -2.3573 -4.4755 0.7404 C 0 0 0 0 0 0 -1.0963 -5.0484 1.0256 C 0 0 0 0 0 0 -0.8097 -6.3892 0.8658 O 0 0 0 0 0 0 -1.8635 -7.2705 0.5064 C 0 0 0 0 0 0 -3.8901 -2.5346 0.6368 N 0 0 0 0 0 0 -5.1091 -3.1037 0.6153 C 0 0 0 0 0 0 -5.3154 -4.2939 0.8520 O 0 0 0 0 0 0 -6.1965 -2.1743 0.3034 C 0 0 0 0 0 0 -6.0347 -0.8671 0.0157 C 0 0 0 0 0 0 -7.2278 0.0185 -0.2849 C 0 0 0 0 0 0 -8.6007 -0.6698 -0.2375 C 0 0 0 0 0 0 -9.5958 0.0092 -0.4858 O 0 0 0 0 0 0 -8.6495 -1.9956 0.0698 N 0 0 0 0 0 0 -7.4658 -2.7269 0.3219 N 0 0 0 0 0 0 -9.8557 -2.7521 0.1353 C 0 0 0 0 0 0 -10.9723 -2.2912 0.8712 C 0 0 0 0 0 0 -12.1420 -3.0713 0.9564 C 0 0 0 0 0 0 -12.2037 -4.3226 0.3143 C 0 0 0 0 0 0 -11.0944 -4.7938 -0.4132 C 0 0 0 0 0 0 -9.9243 -4.0143 -0.4993 C 0 0 0 0 0 0 -1.7130 -0.7651 1.5717 C 0 0 0 0 0 0 -2.6896 -0.1246 1.1711 O 0 0 0 0 0 0 -0.6862 -0.1885 2.2248 O 0 0 0 0 0 0 -0.7129 1.2062 2.4759 C 0 0 0 0 0 0 3.0867 -4.6904 2.4364 H 0 0 0 0 0 0 2.5220 -3.2748 1.5583 H 0 0 0 0 0 0 1.9584 -3.5906 3.2188 H 0 0 0 0 0 0 0.5183 -2.2108 2.0046 H 0 0 0 0 0 0 -3.1429 -5.1047 0.3579 H 0 0 0 0 0 0 -2.6798 -7.2349 1.2294 H 0 0 0 0 0 0 -2.2497 -7.0445 -0.4883 H 0 0 0 0 0 0 -1.4855 -8.2925 0.4874 H 0 0 0 0 0 0 -3.8971 -1.5285 0.5355 H 0 0 0 0 0 0 -5.0717 -0.3806 -0.0169 H 0 0 0 0 0 0 -7.2371 0.8446 0.4256 H 0 0 0 0 0 0 -7.0995 0.4523 -1.2764 H 0 0 0 0 0 0 -7.5488 -3.6949 0.6109 H 0 0 0 0 0 0 -10.9368 -1.3336 1.3709 H 0 0 0 0 0 0 -12.9919 -2.7066 1.5147 H 0 0 0 0 0 0 -13.1024 -4.9194 0.3786 H 0 0 0 0 0 0 -11.1416 -5.7529 -0.9083 H 0 0 0 0 0 0 -9.0843 -4.3848 -1.0689 H 0 0 0 0 0 0 0.1883 1.5049 3.0111 H 0 0 0 0 0 0 -0.7574 1.7687 1.5424 H 0 0 0 0 0 0 -1.5764 1.4749 3.0860 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 27 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 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02656695 > 32.7297 > 5.74106e-05 > 1 > ZINC02656695-838 $$$$ ZINC02656831 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.6146 8.4397 -2.2829 C 0 0 0 0 0 0 5.2394 7.9682 -0.8682 C 0 0 1 0 0 0 6.0705 7.4038 -0.4450 H 0 0 0 0 0 0 4.9087 9.1644 0.0562 C 0 0 0 0 0 0 3.7284 9.4759 0.2343 O 0 0 0 0 0 0 6.0405 9.9290 0.6659 C 0 0 0 0 0 0 7.3977 9.5744 0.4783 C 0 0 0 0 0 0 8.4282 10.3268 1.0755 C 0 0 0 0 0 0 8.1353 11.4547 1.8790 C 0 0 0 0 0 0 6.7783 11.8030 2.0651 C 0 0 0 0 0 0 5.7472 11.0527 1.4694 C 0 0 0 0 0 0 9.2339 12.2999 2.5491 C 0 0 0 0 0 0 9.0432 12.2731 4.0784 C 0 0 0 0 0 0 10.6583 11.7870 2.2447 C 0 0 0 0 0 0 9.1427 13.7546 2.0473 C 0 0 0 0 0 0 4.1196 7.0902 -0.9949 O 0 0 0 0 0 0 3.8038 6.2562 0.0082 C 0 0 0 0 0 0 4.4629 6.0946 1.0348 O 0 0 0 0 0 0 2.5242 5.4741 -0.2701 C 0 0 0 0 0 0 2.0401 4.6636 0.9467 C 0 0 0 0 0 0 0.7759 3.8888 0.6511 C 0 0 0 0 0 0 1.0038 2.8184 -0.2155 N 0 0 0 0 0 0 1.9310 2.6281 -0.5533 H 0 0 0 0 0 0 0.0256 2.0021 -0.6318 C 0 0 0 0 0 0 0.2373 1.0641 -1.3979 O 0 0 0 0 0 0 -1.3436 2.3153 -0.0981 C 0 0 0 0 0 0 -2.4672 1.5382 -0.4495 C 0 0 0 0 0 0 -3.7353 1.8623 0.0708 C 0 0 0 0 0 0 -3.8789 2.9611 0.9404 C 0 0 0 0 0 0 -2.7574 3.7381 1.2921 C 0 0 0 0 0 0 -1.4832 3.4231 0.7777 C 0 0 0 0 0 0 -0.3798 4.2148 1.1431 N 0 0 0 0 0 0 6.4738 9.1105 -2.2689 H 0 0 0 0 0 0 5.8665 7.5927 -2.9205 H 0 0 0 0 0 0 4.7856 8.9733 -2.7498 H 0 0 0 0 0 0 7.6849 8.7252 -0.1218 H 0 0 0 0 0 0 9.4447 10.0113 0.8996 H 0 0 0 0 0 0 6.5125 12.6551 2.6729 H 0 0 0 0 0 0 4.7202 11.3485 1.6362 H 0 0 0 0 0 0 9.0826 11.2523 4.4607 H 0 0 0 0 0 0 9.8198 12.8443 4.5879 H 0 0 0 0 0 0 8.0856 12.6963 4.3814 H 0 0 0 0 0 0 10.8739 11.8063 1.1758 H 0 0 0 0 0 0 11.4136 12.4050 2.7314 H 0 0 0 0 0 0 10.8047 10.7674 2.6031 H 0 0 0 0 0 0 8.1880 14.2171 2.2970 H 0 0 0 0 0 0 9.9230 14.3777 2.4856 H 0 0 0 0 0 0 9.2541 13.8035 0.9635 H 0 0 0 0 0 0 2.7060 4.8194 -1.1219 H 0 0 0 0 0 0 1.7516 6.1820 -0.5728 H 0 0 0 0 0 0 1.8574 5.3321 1.7902 H 0 0 0 0 0 0 2.8150 3.9696 1.2760 H 0 0 0 0 0 0 -2.3546 0.6953 -1.1170 H 0 0 0 0 0 0 -4.5970 1.2680 -0.1973 H 0 0 0 0 0 0 -4.8513 3.2099 1.3395 H 0 0 0 0 0 0 -2.8772 4.5794 1.9597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 32 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 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 M END > ZINC02656831 > 2_S_16_4_1_3 > -22.806 > 8.5251e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02656831-839 $$$$ ZINC02656831 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.4136 8.5508 -2.3999 C 0 0 0 0 0 0 5.1729 7.9557 -1.0027 C 0 0 1 0 0 0 6.0643 7.4153 -0.6836 H 0 0 0 0 0 0 4.8424 9.0580 0.0322 C 0 0 0 0 0 0 3.6631 9.2693 0.3290 O 0 0 0 0 0 0 5.9680 9.8619 0.6018 C 0 0 0 0 0 0 7.3265 9.6029 0.3014 C 0 0 0 0 0 0 8.3514 10.3877 0.8656 C 0 0 0 0 0 0 8.0517 11.4529 1.7482 C 0 0 0 0 0 0 6.6938 11.7050 2.0477 C 0 0 0 0 0 0 5.6681 10.9222 1.4852 C 0 0 0 0 0 0 9.1445 12.3306 2.3854 C 0 0 0 0 0 0 9.0685 12.2137 3.9204 C 0 0 0 0 0 0 10.5706 11.9248 1.9539 C 0 0 0 0 0 0 8.9307 13.8002 1.9726 C 0 0 0 0 0 0 4.0986 7.0220 -1.1168 O 0 0 0 0 0 0 3.9132 6.0938 -0.1647 C 0 0 0 0 0 0 4.6549 5.9059 0.7995 O 0 0 0 0 0 0 2.6456 5.2772 -0.3954 C 0 0 0 0 0 0 2.4506 4.1541 0.6390 C 0 0 0 0 0 0 1.1587 3.4001 0.4192 C 0 0 0 0 0 0 1.1736 2.1708 0.0015 N 0 0 0 0 0 0 0.0800 5.0986 1.0068 H 0 0 0 0 0 0 -0.0583 1.5332 -0.2001 C 0 0 0 0 0 0 -0.1505 0.3693 -0.5890 O 0 0 0 0 0 0 -1.3308 2.3177 0.0708 C 0 0 0 0 0 0 -2.6110 1.7511 -0.1123 C 0 0 0 0 0 0 -3.7648 2.5168 0.1517 C 0 0 0 0 0 0 -3.6450 3.8482 0.5986 C 0 0 0 0 0 0 -2.3718 4.4220 0.7841 C 0 0 0 0 0 0 -1.2196 3.6545 0.5194 C 0 0 0 0 0 0 0.0189 4.1473 0.6776 N 0 0 0 0 0 0 6.2338 9.2687 -2.3959 H 0 0 0 0 0 0 5.6624 7.7685 -3.1167 H 0 0 0 0 0 0 4.5238 9.0657 -2.7645 H 0 0 0 0 0 0 7.6189 8.8037 -0.3617 H 0 0 0 0 0 0 9.3692 10.1453 0.6026 H 0 0 0 0 0 0 6.4233 12.5066 2.7187 H 0 0 0 0 0 0 4.6405 11.1435 1.7397 H 0 0 0 0 0 0 9.1964 11.1793 4.2417 H 0 0 0 0 0 0 9.8452 12.8060 4.4051 H 0 0 0 0 0 0 8.1123 12.5595 4.3129 H 0 0 0 0 0 0 10.7056 12.0117 0.8751 H 0 0 0 0 0 0 11.3217 12.5636 2.4196 H 0 0 0 0 0 0 10.8031 10.8995 2.2443 H 0 0 0 0 0 0 7.9712 14.1883 2.3139 H 0 0 0 0 0 0 9.7028 14.4481 2.3889 H 0 0 0 0 0 0 8.9592 13.9112 0.8880 H 0 0 0 0 0 0 2.6869 4.8513 -1.3982 H 0 0 0 0 0 0 1.8001 5.9643 -0.3790 H 0 0 0 0 0 0 2.4584 4.5590 1.6522 H 0 0 0 0 0 0 3.2883 3.4559 0.5875 H 0 0 0 0 0 0 -2.7118 0.7309 -0.4544 H 0 0 0 0 0 0 -4.7434 2.0804 0.0109 H 0 0 0 0 0 0 -4.5329 4.4298 0.7995 H 0 0 0 0 0 0 -2.2952 5.4434 1.1272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 32 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 32 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 M END > ZINC02656831 > 2_S_16_4_1_3 > -13.6644 > 8.8181e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC02656831-840 $$$$ ZINC02658361 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.7472 -4.7975 3.3678 C 0 0 0 0 0 0 1.2919 -4.3916 3.6333 C 0 0 0 0 0 0 0.9089 -3.3129 2.7907 O 0 0 0 0 0 0 0.3791 -3.5363 1.5706 C 0 0 0 0 0 0 0.2150 -4.6825 1.1388 O 0 0 0 0 0 0 0.0530 -2.3077 0.8128 C 0 0 0 0 0 0 -0.0063 -0.9641 1.3552 C 0 0 0 0 0 0 -0.3174 -0.0243 0.4023 C 0 0 0 0 0 0 -0.5643 -0.7449 -1.1532 S 0 0 0 0 0 0 -0.2383 -2.3536 -0.5451 C 0 0 0 0 0 0 -0.2816 -3.4722 -1.3258 N 0 0 0 0 0 0 -0.4356 -3.6046 -2.6540 C 0 0 0 0 0 0 -0.5599 -2.6718 -3.4468 O 0 0 0 0 0 0 -0.4446 -5.0478 -3.1656 C 0 0 0 0 0 0 -0.2706 -5.0880 -4.6182 N 0 0 0 0 0 0 0.9066 -5.2417 -5.2254 C 0 0 0 0 0 0 2.0036 -5.3679 -4.6773 O 0 0 0 0 0 0 0.6763 -5.3178 -6.7364 C 0 0 2 0 0 0 -0.7744 -5.3658 -6.7123 N 0 0 0 0 0 0 -1.2795 -5.1920 -5.4898 C 0 0 0 0 0 0 -2.4784 -5.1914 -5.2264 O 0 0 0 0 0 0 1.2359 -6.6231 -7.3370 C 0 0 0 0 0 0 1.2398 -4.0681 -7.4343 C 0 0 0 0 0 0 2.6390 -3.8613 -7.4854 C 0 0 0 0 0 0 3.1792 -2.7297 -8.1257 C 0 0 0 0 0 0 2.3263 -1.7869 -8.7272 C 0 0 0 0 0 0 0.9333 -1.9776 -8.6851 C 0 0 0 0 0 0 0.3927 -3.1096 -8.0449 C 0 0 0 0 0 0 -0.4606 1.4553 0.5599 C 0 0 0 0 0 0 0.2267 -0.5688 2.7921 C 0 0 0 0 0 0 3.0546 -5.5969 4.0419 H 0 0 0 0 0 0 2.8778 -5.1568 2.3467 H 0 0 0 0 0 0 3.4232 -3.9554 3.5177 H 0 0 0 0 0 0 1.1910 -4.0626 4.6676 H 0 0 0 0 0 0 0.6227 -5.2454 3.5152 H 0 0 0 0 0 0 -0.1628 -4.3384 -0.8165 H 0 0 0 0 0 0 0.3462 -5.6155 -2.6723 H 0 0 0 0 0 0 -1.3878 -5.5145 -2.8772 H 0 0 0 0 0 0 -1.3448 -5.4589 -7.5355 H 0 0 0 0 0 0 0.8331 -7.5025 -6.8329 H 0 0 0 0 0 0 0.9911 -6.7042 -8.3961 H 0 0 0 0 0 0 2.3213 -6.6734 -7.2462 H 0 0 0 0 0 0 3.3111 -4.5673 -7.0183 H 0 0 0 0 0 0 4.2493 -2.5828 -8.1494 H 0 0 0 0 0 0 2.7395 -0.9158 -9.2147 H 0 0 0 0 0 0 0.2761 -1.2508 -9.1405 H 0 0 0 0 0 0 -0.6814 -3.2171 -8.0269 H 0 0 0 0 0 0 0.4473 1.8924 0.9756 H 0 0 0 0 0 0 -0.6495 1.9374 -0.3998 H 0 0 0 0 0 0 -1.2925 1.6970 1.2214 H 0 0 0 0 0 0 -0.3896 -1.1583 3.4710 H 0 0 0 0 0 0 1.2701 -0.7089 3.0752 H 0 0 0 0 0 0 -0.0161 0.4750 2.9862 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 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 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 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 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 22 1 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 2 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02658361 > 18_S_19_16_23_22 > -22.143 > 0.000119542 > 1 > 18_S_19_16_23_22 > 18_S_19_16_23_22 > ZINC02658361-841 $$$$ ZINC02658584 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -4.9385 0.1191 0.1714 C 0 0 0 0 0 0 -3.7275 -0.8161 0.1165 C 0 0 0 0 0 0 -2.5454 -0.0233 0.0871 O 0 0 0 0 0 0 -1.3156 -0.6520 0.0358 C 0 0 0 0 0 0 -0.1183 0.1082 0.0054 C 0 0 0 0 0 0 1.1022 -0.6056 -0.0467 C 0 0 0 0 0 0 1.0891 -2.0105 -0.0661 C 0 0 0 0 0 0 -0.1487 -2.6650 -0.0328 C 0 0 0 0 0 0 -1.3200 -2.0083 0.0168 N 0 0 0 0 0 0 -0.1194 1.6051 0.0265 C 0 0 0 0 0 0 -1.1249 2.3147 0.0703 O 0 0 0 0 0 0 1.1172 2.1209 -0.0079 O 0 0 0 0 0 0 1.3002 3.5296 0.0058 C 0 0 0 0 0 0 2.7938 3.8605 -0.0404 C 0 0 0 0 0 0 3.6325 2.9602 -0.0828 O 0 0 0 0 0 0 3.0921 5.1678 -0.0310 N 0 0 0 0 0 0 4.3663 5.7680 -0.0647 C 0 0 0 0 0 0 4.4342 7.0980 -0.0494 N 0 0 0 0 0 0 5.7509 7.5835 -0.0833 C 0 0 0 0 0 0 6.6711 6.5600 -0.1272 C 0 0 0 0 0 0 5.9365 4.9792 -0.1257 S 0 0 0 0 0 0 6.0034 9.0333 -0.0675 C 0 0 0 0 0 0 7.3084 9.5322 0.1398 C 0 0 0 0 0 0 7.5591 10.9189 0.1511 C 0 0 0 0 0 0 6.5024 11.8405 -0.0476 C 0 0 0 0 0 0 5.2022 11.3425 -0.2551 C 0 0 0 0 0 0 4.9527 9.9566 -0.2656 C 0 0 0 0 0 0 6.6550 13.2094 -0.0527 O 0 0 0 0 0 0 7.9554 13.7397 0.1568 C 0 0 0 0 0 0 -4.9040 0.7482 1.0610 H 0 0 0 0 0 0 -4.9646 0.7732 -0.7003 H 0 0 0 0 0 0 -5.8690 -0.4479 0.1954 H 0 0 0 0 0 0 -3.7866 -1.4440 -0.7741 H 0 0 0 0 0 0 -3.7259 -1.4690 0.9909 H 0 0 0 0 0 0 2.0564 -0.0988 -0.0724 H 0 0 0 0 0 0 2.0095 -2.5741 -0.1058 H 0 0 0 0 0 0 -0.2010 -3.7436 -0.0462 H 0 0 0 0 0 0 0.8063 3.9835 -0.8554 H 0 0 0 0 0 0 0.8663 3.9586 0.9111 H 0 0 0 0 0 0 2.3226 5.8152 0.0052 H 0 0 0 0 0 0 7.7458 6.6361 -0.1659 H 0 0 0 0 0 0 8.1327 8.8546 0.2992 H 0 0 0 0 0 0 8.5728 11.2500 0.3157 H 0 0 0 0 0 0 4.3867 12.0340 -0.4085 H 0 0 0 0 0 0 3.9442 9.6069 -0.4300 H 0 0 0 0 0 0 8.3494 13.4551 1.1333 H 0 0 0 0 0 0 8.6478 13.4166 -0.6217 H 0 0 0 0 0 0 7.9092 14.8282 0.1251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 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 28 1 0 0 0 26 27 1 0 0 0 26 44 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 M END > ZINC02658584 > -49.8052 > 9.10379e-05 > 1 > ZINC02658584-842 $$$$ ZINC02658987 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 7.3362 -4.3294 -3.7661 C 0 0 0 0 0 0 6.2578 -4.3808 -2.8329 C 0 0 0 0 0 0 6.6386 -4.8334 -1.5958 C 0 0 0 0 0 0 8.3607 -5.1296 -1.5325 S 0 0 0 0 0 0 8.5324 -4.7137 -3.2174 C 0 0 0 0 0 0 5.8581 -4.9745 -0.3483 C 0 0 0 0 0 0 5.2538 -3.9864 0.0707 O 0 0 0 0 0 0 5.7884 -6.1889 0.2556 N 0 0 0 0 0 0 6.2578 -7.4439 -0.3458 C 0 0 0 0 0 0 5.7549 -8.5714 0.5573 C 0 0 0 0 0 0 5.5395 -7.9059 1.9040 C 0 0 0 0 0 0 5.1336 -6.4656 1.5500 C 0 0 1 0 0 0 4.0566 -6.4230 1.3831 H 0 0 0 0 0 0 5.5191 -5.4730 2.6692 C 0 0 0 0 0 0 6.5586 -5.5251 3.3261 O 0 0 0 0 0 0 4.5892 -4.5203 2.7759 O 0 0 0 0 0 0 4.8131 -3.3873 3.6044 C 0 0 0 0 0 0 3.9754 -2.2187 3.0830 C 0 0 0 0 0 0 3.4072 -1.4838 3.8890 O 0 0 0 0 0 0 3.9241 -2.0755 1.7450 N 0 0 0 0 0 0 3.2499 -1.1048 0.9531 C 0 0 0 0 0 0 2.7105 0.1001 1.4658 C 0 0 0 0 0 0 2.0751 1.0172 0.6067 C 0 0 0 0 0 0 1.9754 0.7526 -0.7711 C 0 0 0 0 0 0 2.4998 -0.4582 -1.2917 C 0 0 0 0 0 0 3.1437 -1.3662 -0.4301 C 0 0 0 0 0 0 2.4016 -0.7639 -2.6308 O 0 0 0 0 0 0 1.4481 0.0176 -3.3420 C 0 0 0 0 0 0 1.6217 1.4993 -2.9738 C 0 0 0 0 0 0 1.3629 1.6771 -1.5859 O 0 0 0 0 0 0 7.1985 -4.0052 -4.7881 H 0 0 0 0 0 0 5.2501 -4.0881 -3.0909 H 0 0 0 0 0 0 9.5046 -4.7586 -3.6887 H 0 0 0 0 0 0 5.9083 -7.5663 -1.3725 H 0 0 0 0 0 0 7.3477 -7.4570 -0.3541 H 0 0 0 0 0 0 4.8003 -8.9418 0.1804 H 0 0 0 0 0 0 6.4423 -9.4172 0.6042 H 0 0 0 0 0 0 6.4773 -7.9302 2.4623 H 0 0 0 0 0 0 4.7860 -8.4133 2.5072 H 0 0 0 0 0 0 5.8587 -3.0727 3.6026 H 0 0 0 0 0 0 4.5371 -3.6209 4.6336 H 0 0 0 0 0 0 4.4069 -2.8065 1.2241 H 0 0 0 0 0 0 2.7787 0.3528 2.5127 H 0 0 0 0 0 0 1.6714 1.9355 1.0062 H 0 0 0 0 0 0 3.5479 -2.2769 -0.8460 H 0 0 0 0 0 0 1.5989 -0.1287 -4.4116 H 0 0 0 0 0 0 0.4391 -0.3247 -3.1074 H 0 0 0 0 0 0 2.6301 1.8425 -3.2098 H 0 0 0 0 0 0 0.9279 2.1170 -3.5441 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02658987 > 12_S_8_14_11_13 > 15.5581 > 0.000152815 > 1 > 12_S_8_14_11_13 > 12_S_8_14_11_13 > ZINC02658987-843 $$$$ ZINC02659014 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.4386 -3.2048 -9.9142 C 0 0 0 0 0 0 5.9142 -3.4060 -8.5292 C 0 0 0 0 0 0 5.4269 -4.5653 -7.9569 C 0 0 0 0 0 0 5.0574 -4.3859 -6.6158 N 0 0 0 0 0 0 5.2389 -3.1390 -6.1889 C 0 0 0 0 0 0 5.8949 -2.0625 -7.4126 S 0 0 0 0 0 0 4.8913 -2.8303 -4.8589 N 0 0 0 0 0 0 4.9830 -1.6479 -4.2361 C 0 0 0 0 0 0 5.4879 -0.6352 -4.7157 O 0 0 0 0 0 0 4.4907 -1.6469 -2.8162 C 0 0 0 0 0 0 5.1498 -0.8529 -1.8497 C 0 0 0 0 0 0 4.6931 -0.8232 -0.5165 C 0 0 0 0 0 0 3.5598 -1.5738 -0.1518 C 0 0 0 0 0 0 2.8909 -2.3663 -1.1041 C 0 0 0 0 0 0 3.3507 -2.3976 -2.4366 C 0 0 0 0 0 0 2.9671 -1.5259 1.5385 S 0 0 0 0 0 0 4.0915 -1.1660 2.4147 O 0 0 0 0 0 0 2.1824 -2.7443 1.7879 O 0 0 0 0 0 0 1.8606 -0.1888 1.5394 N 0 0 0 0 0 0 0.5151 -0.3495 0.9535 C 0 0 0 0 0 0 0.4231 0.3051 -0.4369 C 0 0 0 0 0 0 0.8725 1.7703 -0.3915 C 0 0 0 0 0 0 2.2926 1.8580 0.1800 C 0 0 0 0 0 0 2.3796 1.1934 1.5663 C 0 0 0 0 0 0 5.2629 -5.8943 -8.5579 C 0 0 0 0 0 0 4.7822 -6.0368 -9.8782 C 0 0 0 0 0 0 4.6324 -7.3150 -10.4516 C 0 0 0 0 0 0 4.9616 -8.4637 -9.7072 C 0 0 0 0 0 0 5.4375 -8.3325 -8.3888 C 0 0 0 0 0 0 5.5858 -7.0531 -7.8178 C 0 0 0 0 0 0 5.6278 -2.9809 -10.6072 H 0 0 0 0 0 0 7.1461 -2.3759 -9.9483 H 0 0 0 0 0 0 6.9577 -4.0948 -10.2710 H 0 0 0 0 0 0 4.5246 -3.5960 -4.3203 H 0 0 0 0 0 0 6.0128 -0.2653 -2.1330 H 0 0 0 0 0 0 5.1978 -0.2237 0.2276 H 0 0 0 0 0 0 2.0231 -2.9364 -0.8042 H 0 0 0 0 0 0 2.8112 -2.9913 -3.1609 H 0 0 0 0 0 0 -0.2101 0.1086 1.6270 H 0 0 0 0 0 0 0.2503 -1.4061 0.8982 H 0 0 0 0 0 0 -0.6013 0.2424 -0.8058 H 0 0 0 0 0 0 1.0367 -0.2440 -1.1508 H 0 0 0 0 0 0 0.8398 2.2070 -1.3901 H 0 0 0 0 0 0 0.1870 2.3494 0.2285 H 0 0 0 0 0 0 2.9932 1.3850 -0.5077 H 0 0 0 0 0 0 2.5994 2.9020 0.2531 H 0 0 0 0 0 0 1.7958 1.7657 2.2880 H 0 0 0 0 0 0 3.4070 1.2047 1.9325 H 0 0 0 0 0 0 4.5153 -5.1629 -10.4534 H 0 0 0 0 0 0 4.2617 -7.4141 -11.4617 H 0 0 0 0 0 0 4.8464 -9.4447 -10.1457 H 0 0 0 0 0 0 5.6887 -9.2123 -7.8142 H 0 0 0 0 0 0 5.9521 -6.9580 -6.8057 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 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 5 6 1 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 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 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 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02659014 > -2.33493 > 6.9757e-05 > 1 > ZINC02659014-844 $$$$ ZINC02660677 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.9287 9.1238 10.5529 C 0 0 0 0 0 0 9.0360 9.1436 9.1489 C 0 0 0 0 0 0 8.3792 8.1644 8.3785 C 0 0 0 0 0 0 7.6152 7.1616 9.0067 C 0 0 0 0 0 0 7.4886 7.1553 10.4208 C 0 0 0 0 0 0 8.1569 8.1302 11.1859 C 0 0 0 0 0 0 6.7311 6.2076 11.0688 O 0 0 0 0 0 0 5.8282 5.4943 10.2288 C 0 0 0 0 0 0 6.5536 5.0521 8.9418 C 0 0 2 0 0 0 7.4203 4.4416 9.2001 H 0 0 0 0 0 0 6.9981 6.2106 8.2276 O 0 0 0 0 0 0 5.6490 4.2127 8.0271 C 0 0 0 0 0 0 4.9672 3.3052 8.5007 O 0 0 0 0 0 0 5.6658 4.5498 6.7256 N 0 0 0 0 0 0 4.9562 3.9889 5.6308 C 0 0 0 0 0 0 4.4078 2.6818 5.6422 C 0 0 0 0 0 0 3.7313 2.1855 4.5099 C 0 0 0 0 0 0 3.6078 2.9881 3.3604 C 0 0 0 0 0 0 4.1548 4.2851 3.3351 C 0 0 0 0 0 0 4.8327 4.7801 4.4670 C 0 0 0 0 0 0 2.7334 2.3589 1.9287 S 0 0 0 0 0 0 2.9102 0.8982 1.9208 O 0 0 0 0 0 0 3.1727 3.1505 0.7682 O 0 0 0 0 0 0 1.1496 2.7314 2.3024 N 0 0 0 0 0 0 0.1807 2.4871 1.4818 C 0 0 0 0 0 0 0.3273 1.8363 0.0962 C 0 0 0 0 0 0 0.0016 2.7936 -1.0656 C 0 0 0 0 0 0 -1.4970 2.8921 -1.3923 C 0 0 0 0 0 0 -2.3482 3.4865 -0.2615 C 0 0 0 0 0 0 -2.3279 2.6385 1.0193 C 0 0 0 0 0 0 -1.1205 2.8443 1.8074 N 0 0 0 0 0 0 9.4351 9.8720 11.1455 H 0 0 0 0 0 0 9.6255 9.9076 8.6627 H 0 0 0 0 0 0 8.4695 8.1775 7.3025 H 0 0 0 0 0 0 8.0686 8.1180 12.2624 H 0 0 0 0 0 0 4.9680 6.1242 9.9959 H 0 0 0 0 0 0 5.4547 4.6318 10.7819 H 0 0 0 0 0 0 6.2283 5.3682 6.5379 H 0 0 0 0 0 0 4.4994 2.0379 6.5044 H 0 0 0 0 0 0 3.3083 1.1914 4.5138 H 0 0 0 0 0 0 4.0512 4.8904 2.4462 H 0 0 0 0 0 0 5.2495 5.7764 4.4328 H 0 0 0 0 0 0 -0.3044 0.9492 0.0460 H 0 0 0 0 0 0 1.3300 1.4470 -0.0624 H 0 0 0 0 0 0 0.5138 2.4305 -1.9573 H 0 0 0 0 0 0 0.4209 3.7823 -0.8710 H 0 0 0 0 0 0 -1.6204 3.5078 -2.2840 H 0 0 0 0 0 0 -1.8782 1.9051 -1.6580 H 0 0 0 0 0 0 -2.0397 4.5110 -0.0480 H 0 0 0 0 0 0 -3.3777 3.5524 -0.6159 H 0 0 0 0 0 0 -3.1765 2.9186 1.6444 H 0 0 0 0 0 0 -2.4568 1.5796 0.7898 H 0 0 0 0 0 0 -1.2850 3.2828 2.7011 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 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 25 2 0 0 0 25 31 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02660677 > 9_S_11_12_8_10 > 30.2318 > 0.000113219 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC02660677-845 $$$$ ZINC02661111 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.0345 2.1673 -1.5381 C 0 0 0 0 0 0 1.8583 1.7486 -0.6820 C 0 0 0 0 0 0 0.4969 2.2180 -0.7882 C 0 0 0 0 0 0 -0.2559 1.5426 0.1473 C 0 0 0 0 0 0 0.6096 0.7178 0.8262 N 0 0 0 0 0 0 0.3641 0.0897 1.5804 H 0 0 0 0 0 0 1.8925 0.8357 0.3469 C 0 0 0 0 0 0 2.9590 0.0332 0.9602 C 0 0 0 0 0 0 4.1377 0.0838 0.6066 O 0 0 0 0 0 0 2.5057 -0.7717 1.9509 O 0 0 0 0 0 0 3.3884 -1.6421 2.6606 C 0 0 1 0 0 0 4.3431 -1.1468 2.8513 H 0 0 0 0 0 0 2.7461 -1.9402 4.0265 C 0 0 0 0 0 0 3.6570 -2.9209 1.8386 C 0 0 0 0 0 0 3.1044 -3.9755 2.1484 O 0 0 0 0 0 0 4.5083 -2.7935 0.8107 N 0 0 0 0 0 0 4.9370 -3.7815 -0.0963 C 0 0 0 0 0 0 5.7660 -3.4235 -1.0749 N 0 0 0 0 0 0 6.1235 -4.4895 -1.9147 C 0 0 0 0 0 0 5.5290 -5.6683 -1.5228 C 0 0 0 0 0 0 4.5179 -5.4888 -0.1141 S 0 0 0 0 0 0 7.0341 -4.2621 -3.0483 C 0 0 0 0 0 0 7.5799 -5.3553 -3.7598 C 0 0 0 0 0 0 8.4478 -5.1435 -4.8494 C 0 0 0 0 0 0 8.7798 -3.8335 -5.2419 C 0 0 0 0 0 0 8.2429 -2.7365 -4.5430 C 0 0 0 0 0 0 7.3756 -2.9506 -3.4536 C 0 0 0 0 0 0 -1.7092 1.5700 0.5091 C 0 0 0 0 0 0 -0.1324 3.2180 -1.7065 C 0 0 0 0 0 0 -1.3490 3.3148 -1.8657 O 0 0 0 0 0 0 0.7813 4.1835 -2.4478 C 0 0 0 0 0 0 3.8569 1.4565 -1.4768 H 0 0 0 0 0 0 2.7483 2.2205 -2.5875 H 0 0 0 0 0 0 3.4081 3.1414 -1.2232 H 0 0 0 0 0 0 3.3676 -2.6181 4.6127 H 0 0 0 0 0 0 2.6145 -1.0264 4.6055 H 0 0 0 0 0 0 1.7669 -2.4070 3.9113 H 0 0 0 0 0 0 4.8554 -1.8610 0.6283 H 0 0 0 0 0 0 5.6182 -6.6393 -1.9821 H 0 0 0 0 0 0 7.3425 -6.3680 -3.4727 H 0 0 0 0 0 0 8.8600 -5.9872 -5.3838 H 0 0 0 0 0 0 9.4453 -3.6699 -6.0774 H 0 0 0 0 0 0 8.4947 -1.7291 -4.8411 H 0 0 0 0 0 0 6.9699 -2.0976 -2.9292 H 0 0 0 0 0 0 -2.0290 2.5838 0.7517 H 0 0 0 0 0 0 -2.3201 1.2193 -0.3235 H 0 0 0 0 0 0 -1.9247 0.9378 1.3705 H 0 0 0 0 0 0 1.2100 3.7005 -3.3243 H 0 0 0 0 0 0 0.2122 5.0516 -2.7791 H 0 0 0 0 0 0 1.5817 4.5288 -1.7952 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 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 28 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 13 1 0 0 0 11 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 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 19 22 1 0 0 0 20 21 1 0 0 0 20 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 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02661111 > 11_S_10_14_13_12 > -9.42784 > 0.000119688 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC02661111-846 $$$$ ZINC02662088 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.0253 -9.0180 -3.1882 C 0 0 0 0 0 0 0.1711 -9.2702 -1.7168 C 0 0 0 0 0 0 0.2894 -8.3256 -0.6577 C 0 0 0 0 0 0 0.3785 -9.1128 0.4580 C 0 0 0 0 0 0 0.3387 -10.4243 0.1146 O 0 0 0 0 0 0 0.2065 -10.5139 -1.2736 N 0 0 0 0 0 0 0.5077 -8.8118 1.9119 C 0 0 0 0 0 0 0.2762 -6.8240 -0.7627 C 0 0 0 0 0 0 1.1853 -6.2302 0.1509 O 0 0 0 0 0 0 1.3078 -4.8885 0.1943 C 0 0 0 0 0 0 0.6649 -4.1395 -0.5405 O 0 0 0 0 0 0 2.3082 -4.4452 1.2148 C 0 0 0 0 0 0 3.3246 -5.3396 1.6227 C 0 0 0 0 0 0 4.2781 -4.9317 2.5716 C 0 0 0 0 0 0 4.1915 -3.6328 3.0912 C 0 0 0 0 0 0 3.2334 -2.7646 2.7247 N 0 0 0 0 0 0 2.3198 -3.1572 1.8128 C 0 0 0 0 0 0 1.1023 -1.9110 1.4900 S 0 0 0 0 0 0 1.6748 -0.3862 2.3141 C 0 0 0 0 0 0 0.8126 0.8472 2.0466 C 0 0 0 0 0 0 1.1063 1.9065 2.5949 O 0 0 0 0 0 0 -0.2207 0.6835 1.2015 N 0 0 0 0 0 0 -1.1941 1.6122 0.7405 C 0 0 0 0 0 0 -1.4020 2.8968 1.3222 C 0 0 0 0 0 0 -2.3966 3.7677 0.8218 C 0 0 0 0 0 0 -3.1734 3.3261 -0.2591 C 0 0 0 0 0 0 -2.9843 2.0829 -0.8229 C 0 0 0 0 0 0 -2.0043 1.1983 -0.3458 C 0 0 0 0 0 0 -3.8637 1.9069 -1.8419 O 0 0 0 0 0 0 -4.6185 3.0901 -1.9054 C 0 0 0 0 0 0 -4.1770 3.9714 -0.9049 O 0 0 0 0 0 0 0.9450 -8.6087 -3.6051 H 0 0 0 0 0 0 -0.2037 -9.9361 -3.7305 H 0 0 0 0 0 0 -0.7790 -8.3100 -3.3860 H 0 0 0 0 0 0 0.2490 -9.6824 2.5148 H 0 0 0 0 0 0 1.5301 -8.5233 2.1539 H 0 0 0 0 0 0 -0.1533 -7.9942 2.1982 H 0 0 0 0 0 0 -0.7244 -6.4359 -0.5664 H 0 0 0 0 0 0 0.5369 -6.5044 -1.7728 H 0 0 0 0 0 0 3.3951 -6.3365 1.2118 H 0 0 0 0 0 0 5.0648 -5.5991 2.8926 H 0 0 0 0 0 0 4.9066 -3.2826 3.8209 H 0 0 0 0 0 0 2.6919 -0.1685 1.9875 H 0 0 0 0 0 0 1.7158 -0.5571 3.3900 H 0 0 0 0 0 0 -0.2765 -0.2517 0.8215 H 0 0 0 0 0 0 -0.8145 3.2382 2.1606 H 0 0 0 0 0 0 -2.5564 4.7421 1.2584 H 0 0 0 0 0 0 -1.8815 0.2310 -0.8096 H 0 0 0 0 0 0 -5.6734 2.8605 -1.7509 H 0 0 0 0 0 0 -4.4898 3.5544 -2.8839 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 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 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC02662088 > -35.9197 > 7.82336e-05 > 1 > ZINC02662088-847 $$$$ ZINC02662347 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3047 -0.6109 -0.6419 C 0 0 0 0 0 0 2.4033 0.7826 -0.3896 O 0 0 0 0 0 0 1.2480 1.5069 -0.1811 C 0 0 0 0 0 0 -0.0110 0.8876 0.0330 C 0 0 0 0 0 0 -1.1672 1.6572 0.2676 C 0 0 0 0 0 0 -1.0950 3.0667 0.2886 C 0 0 0 0 0 0 0.1525 3.6897 0.0862 C 0 0 0 0 0 0 1.3132 2.9250 -0.1500 C 0 0 0 0 0 0 2.8542 3.8356 -0.4089 S 0 0 0 0 0 0 3.7732 3.0523 -1.2477 O 0 0 0 0 0 0 2.5177 5.2197 -0.7764 O 0 0 0 0 0 0 3.5443 3.9080 1.1740 N 0 0 0 0 0 0 2.9774 4.7827 2.2032 C 0 0 0 0 0 0 3.1137 3.9961 3.5094 C 0 0 0 0 0 0 4.3038 3.0738 3.2556 C 0 0 0 0 0 0 4.1803 2.7330 1.7700 C 0 0 0 0 0 0 -2.3056 3.9054 0.5700 C 0 0 0 0 0 0 -2.2168 4.9590 1.1944 O 0 0 0 0 0 0 -3.4509 3.4547 0.0522 N 0 0 0 0 0 0 -4.7405 4.1214 0.1710 C 0 0 0 0 0 0 -5.8648 3.0785 0.1830 C 0 0 1 0 0 0 -5.7466 2.4352 1.0572 H 0 0 0 0 0 0 -7.2656 3.7179 0.2078 C 0 0 0 0 0 0 -8.2525 2.6951 0.2742 O 0 0 0 0 0 0 -8.0581 1.6596 -0.6108 C 0 0 0 0 0 0 -9.1249 0.7796 -0.8755 C 0 0 0 0 0 0 -8.9614 -0.2793 -1.7897 C 0 0 0 0 0 0 -7.7267 -0.4622 -2.4421 C 0 0 0 0 0 0 -6.6520 0.4074 -2.1723 C 0 0 0 0 0 0 -6.8058 1.4603 -1.2498 C 0 0 0 0 0 0 -5.7334 2.2838 -0.9938 O 0 0 0 0 0 0 1.6389 -0.8212 -1.4801 H 0 0 0 0 0 0 3.2906 -0.9969 -0.9009 H 0 0 0 0 0 0 1.9617 -1.1520 0.2406 H 0 0 0 0 0 0 -0.1159 -0.1864 0.0364 H 0 0 0 0 0 0 -2.1059 1.1528 0.4486 H 0 0 0 0 0 0 0.2244 4.7682 0.1110 H 0 0 0 0 0 0 3.5521 5.7095 2.2292 H 0 0 0 0 0 0 1.9400 5.0381 1.9835 H 0 0 0 0 0 0 2.2142 3.4017 3.6761 H 0 0 0 0 0 0 3.2544 4.6419 4.3767 H 0 0 0 0 0 0 4.3019 2.1897 3.8937 H 0 0 0 0 0 0 5.2350 3.6142 3.4318 H 0 0 0 0 0 0 3.5411 1.8619 1.6296 H 0 0 0 0 0 0 5.1405 2.5302 1.2934 H 0 0 0 0 0 0 -3.4294 2.6091 -0.4974 H 0 0 0 0 0 0 -4.7868 4.7246 1.0801 H 0 0 0 0 0 0 -4.8601 4.8040 -0.6713 H 0 0 0 0 0 0 -7.3759 4.3658 1.0777 H 0 0 0 0 0 0 -7.4312 4.3337 -0.6776 H 0 0 0 0 0 0 -10.0741 0.9256 -0.3813 H 0 0 0 0 0 0 -9.7857 -0.9476 -1.9937 H 0 0 0 0 0 0 -7.6026 -1.2711 -3.1476 H 0 0 0 0 0 0 -5.7043 0.2631 -2.6694 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 17 1 0 0 0 7 8 1 0 0 0 7 37 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 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC02662347 > 21_S_31_23_20_22 > 23.1749 > 6.32394e-05 > 1 > 21_S_31_23_20_22 > 21_S_31_23_20_22 > ZINC02662347-848 $$$$ ZINC02662553 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -14.2813 3.1825 2.8605 C 0 0 0 0 0 0 -12.4685 3.2195 2.9121 S 0 0 0 0 0 0 -11.9944 2.9132 4.5934 C 0 0 0 0 0 0 -10.6471 2.7395 4.9916 C 0 0 0 0 0 0 -10.3947 2.5462 6.3641 C 0 0 0 0 0 0 -11.4698 2.5537 7.2703 C 0 0 0 0 0 0 -12.7676 2.7418 6.7679 C 0 0 0 0 0 0 -13.0287 2.9249 5.4612 N 0 0 0 0 0 0 -9.5123 2.7068 4.0134 C 0 0 0 0 0 0 -9.4521 1.8287 3.1568 O 0 0 0 0 0 0 -8.5835 3.6614 4.2047 N 0 0 0 0 0 0 -7.3976 3.9108 3.4624 C 0 0 0 0 0 0 -6.3776 4.6527 4.0992 C 0 0 0 0 0 0 -5.1807 4.9523 3.4183 C 0 0 0 0 0 0 -5.0065 4.5220 2.0890 C 0 0 0 0 0 0 -6.0192 3.7932 1.4382 C 0 0 0 0 0 0 -7.2148 3.4914 2.1205 C 0 0 0 0 0 0 -3.4825 4.8872 1.2204 S 0 0 0 0 0 0 -2.8101 5.9712 1.9545 O 0 0 0 0 0 0 -3.8293 5.0754 -0.1972 O 0 0 0 0 0 0 -2.6289 3.4654 1.4122 N 0 0 0 0 0 0 -1.4767 3.2828 0.8547 C 0 0 0 0 0 0 -0.7341 4.3102 -0.0157 C 0 0 0 0 0 0 -0.6309 3.8942 -1.4950 C 0 0 0 0 0 0 0.5434 2.9497 -1.7975 C 0 0 0 0 0 0 0.4479 1.5853 -1.1002 C 0 0 0 0 0 0 0.4741 1.6872 0.4326 C 0 0 0 0 0 0 -0.8161 2.0695 0.9900 N 0 0 0 0 0 0 -14.6337 3.3335 1.8408 H 0 0 0 0 0 0 -14.6488 2.2205 3.2180 H 0 0 0 0 0 0 -14.6954 3.9683 3.4924 H 0 0 0 0 0 0 -9.3878 2.3859 6.7221 H 0 0 0 0 0 0 -11.3087 2.4056 8.3283 H 0 0 0 0 0 0 -13.6180 2.7495 7.4337 H 0 0 0 0 0 0 -8.7461 4.2724 4.9878 H 0 0 0 0 0 0 -6.4972 4.9925 5.1177 H 0 0 0 0 0 0 -4.3949 5.5112 3.9056 H 0 0 0 0 0 0 -5.8727 3.4735 0.4165 H 0 0 0 0 0 0 -7.9812 2.9447 1.5903 H 0 0 0 0 0 0 0.2586 4.4845 0.3997 H 0 0 0 0 0 0 -1.2053 5.2892 0.0262 H 0 0 0 0 0 0 -0.4955 4.7965 -2.0923 H 0 0 0 0 0 0 -1.5735 3.4599 -1.8331 H 0 0 0 0 0 0 1.4816 3.4353 -1.5257 H 0 0 0 0 0 0 0.5936 2.7892 -2.8751 H 0 0 0 0 0 0 1.2999 0.9846 -1.4210 H 0 0 0 0 0 0 -0.4401 1.0461 -1.4337 H 0 0 0 0 0 0 0.7325 0.7129 0.8488 H 0 0 0 0 0 0 1.2521 2.3756 0.7660 H 0 0 0 0 0 0 -1.2571 1.3447 1.5361 H 0 0 0 0 0 0 1 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 9 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 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 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 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 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 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02662553 > -6.58385 > 8.44289e-05 > 1 > ZINC02662553-849 $$$$ ZINC02662889 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 8.0798 -7.5518 2.2473 C 0 0 0 0 0 0 7.4678 -6.3151 1.6716 C 0 0 0 0 0 0 6.1650 -6.0599 1.3611 C 0 0 0 0 0 0 6.0732 -4.7412 0.8351 C 0 0 0 0 0 0 7.3419 -4.2082 0.8473 C 0 0 0 0 0 0 8.2074 -5.1821 1.3513 N 0 0 0 0 0 0 9.6538 -5.0584 1.5192 C 0 0 0 0 0 0 10.0468 -4.5179 2.9073 C 0 0 1 0 0 0 9.5563 -5.1020 3.6884 H 0 0 0 0 0 0 11.5529 -4.4876 3.1605 C 0 0 0 0 0 0 11.7197 -3.4067 4.2206 C 0 0 0 0 0 0 10.3717 -2.6807 4.2329 C 0 0 0 0 0 0 9.6994 -3.1523 3.0755 O 0 0 0 0 0 0 7.8214 -2.8471 0.4230 C 0 0 0 0 0 0 4.8676 -4.0211 0.3439 C 0 0 0 0 0 0 4.9065 -2.8992 -0.1690 O 0 0 0 0 0 0 3.5317 -4.7607 0.4991 C 0 0 0 0 0 0 2.4229 -3.9431 -0.0019 N 0 0 0 0 0 0 1.7559 -3.0531 0.7358 C 0 0 0 0 0 0 1.8335 -2.8987 1.9557 O 0 0 0 0 0 0 0.8386 -2.2614 -0.1924 C 0 0 1 0 0 0 -0.6476 -2.2472 0.2568 C 0 0 0 0 0 0 -0.9055 -0.8489 0.8710 C 0 0 0 0 0 0 0.2414 -0.0147 0.3619 C 0 0 0 0 0 0 1.2226 -0.8012 -0.2324 C 0 0 0 0 0 0 2.3822 -0.2255 -0.7873 C 0 0 0 0 0 0 2.5302 1.1769 -0.7171 C 0 0 0 0 0 0 1.5325 1.9754 -0.1088 C 0 0 0 0 0 0 0.3730 1.3827 0.4382 C 0 0 0 0 0 0 1.0901 -2.9765 -1.4255 N 0 0 0 0 0 0 2.0566 -3.8860 -1.2897 C 0 0 0 0 0 0 2.5093 -4.5654 -2.2063 O 0 0 0 0 0 0 8.6564 -7.3266 3.1442 H 0 0 0 0 0 0 7.3092 -8.2715 2.5241 H 0 0 0 0 0 0 8.7378 -8.0344 1.5246 H 0 0 0 0 0 0 5.3529 -6.7592 1.4957 H 0 0 0 0 0 0 10.1047 -6.0383 1.3678 H 0 0 0 0 0 0 10.0624 -4.4345 0.7255 H 0 0 0 0 0 0 11.9437 -5.4559 3.4742 H 0 0 0 0 0 0 12.0791 -4.1901 2.2524 H 0 0 0 0 0 0 12.5342 -2.7303 3.9593 H 0 0 0 0 0 0 11.9367 -3.8306 5.2016 H 0 0 0 0 0 0 10.4767 -1.5955 4.2137 H 0 0 0 0 0 0 9.7951 -2.9513 5.1189 H 0 0 0 0 0 0 7.1812 -2.0690 0.8386 H 0 0 0 0 0 0 8.8309 -2.6188 0.7559 H 0 0 0 0 0 0 7.7959 -2.7527 -0.6624 H 0 0 0 0 0 0 3.3822 -5.0069 1.5512 H 0 0 0 0 0 0 3.5826 -5.7042 -0.0456 H 0 0 0 0 0 0 -0.9085 -3.0557 0.9415 H 0 0 0 0 0 0 -1.2848 -2.3560 -0.6213 H 0 0 0 0 0 0 -0.8603 -0.8839 1.9604 H 0 0 0 0 0 0 -1.8695 -0.4353 0.5733 H 0 0 0 0 0 0 3.1480 -0.8379 -1.2434 H 0 0 0 0 0 0 3.4149 1.6420 -1.1274 H 0 0 0 0 0 0 1.6605 3.0470 -0.0600 H 0 0 0 0 0 0 -0.3902 1.9891 0.9041 H 0 0 0 0 0 0 0.7053 -2.7076 -2.3155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 31 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 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 32 2 0 0 0 M END > ZINC02662889 > 8_R_13_7_10_9 > 21_R_30_19_25_22 > 17.3601 > 9.14301e-05 > 1 > 8_R_13_7_10_9 > 21_R_30_19_25_22 > 8_R_13_7_10_9 > 21_R_30_19_25_22 > ZINC02662889-850 $$$$ ZINC02662942 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 8.5177 3.7507 -0.8644 C 0 0 0 0 0 0 7.0479 3.7540 -0.4973 C 0 0 0 0 0 0 6.5243 4.7713 0.3237 C 0 0 0 0 0 0 5.1595 4.7716 0.6683 C 0 0 0 0 0 0 4.2993 3.7508 0.1945 C 0 0 0 0 0 0 4.8283 2.7325 -0.6299 C 0 0 0 0 0 0 6.2010 2.7331 -0.9720 C 0 0 0 0 0 0 3.8989 1.7512 -1.0540 N 0 0 0 0 0 0 4.0143 0.7144 -1.8999 C 0 0 0 0 0 0 5.0501 0.3910 -2.4767 O 0 0 0 0 0 0 2.7393 -0.1051 -2.1258 C 0 0 0 0 0 0 1.6231 0.5994 -1.5896 O 0 0 0 0 0 0 0.4093 0.0358 -1.5681 C 0 0 0 0 0 0 0.1732 -1.0918 -2.0021 O 0 0 0 0 0 0 -0.6163 0.9210 -0.9441 C 0 0 0 0 0 0 -0.3138 2.2405 -0.5337 C 0 0 0 0 0 0 -1.2974 3.0504 0.0641 C 0 0 0 0 0 0 -2.6104 2.5642 0.2773 C 0 0 0 0 0 0 -2.9120 1.2482 -0.1501 C 0 0 0 0 0 0 -1.9281 0.4382 -0.7506 C 0 0 0 0 0 0 -3.6328 3.3707 0.8811 N 0 0 0 0 0 0 -5.0517 3.0610 0.7205 C 0 0 0 0 0 0 -5.8132 4.2736 1.2651 C 0 0 0 0 0 0 -4.8014 5.0094 2.1398 C 0 0 0 0 0 0 -3.4680 4.4218 1.7115 C 0 0 0 0 0 0 -2.4077 4.8903 2.1237 O 0 0 0 0 0 0 2.9501 3.6796 0.4867 O 0 0 0 0 0 0 2.3901 4.6735 1.3333 C 0 0 0 0 0 0 8.6663 3.3397 -1.8636 H 0 0 0 0 0 0 8.9275 4.7610 -0.8529 H 0 0 0 0 0 0 9.0807 3.1423 -0.1563 H 0 0 0 0 0 0 7.1676 5.5564 0.6946 H 0 0 0 0 0 0 4.7972 5.5683 1.2990 H 0 0 0 0 0 0 6.6232 1.9589 -1.5943 H 0 0 0 0 0 0 2.9693 1.8832 -0.6805 H 0 0 0 0 0 0 2.8571 -1.0761 -1.6415 H 0 0 0 0 0 0 2.6030 -0.2760 -3.1950 H 0 0 0 0 0 0 0.6734 2.6566 -0.6728 H 0 0 0 0 0 0 -1.0183 4.0550 0.3446 H 0 0 0 0 0 0 -3.8980 0.8297 -0.0158 H 0 0 0 0 0 0 -2.1847 -0.5660 -1.0591 H 0 0 0 0 0 0 -5.3046 2.8671 -0.3230 H 0 0 0 0 0 0 -5.2921 2.1706 1.3035 H 0 0 0 0 0 0 -6.1291 4.9186 0.4437 H 0 0 0 0 0 0 -6.7059 3.9815 1.8192 H 0 0 0 0 0 0 -4.8248 6.0887 1.9881 H 0 0 0 0 0 0 -4.9569 4.8001 3.1983 H 0 0 0 0 0 0 2.8613 4.6717 2.3171 H 0 0 0 0 0 0 2.4761 5.6674 0.8922 H 0 0 0 0 0 0 1.3291 4.4685 1.4774 H 0 0 0 0 0 0 1 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 27 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 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02662942 > 15.7874 > 9.31978e-05 > 1 > ZINC02662942-851 $$$$ ZINC02663520 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3585 0.1414 1.5051 C 0 0 0 0 0 0 1.5368 -0.6632 0.6590 C 0 0 0 0 0 0 0.2785 -0.1476 0.4928 C 0 0 0 0 0 0 0.0758 1.3509 1.3613 S 0 0 0 0 0 0 1.7118 1.2602 1.9662 C 0 0 0 0 0 0 -1.0324 -0.8532 -0.4858 S 0 0 0 0 0 0 -1.8238 0.2604 -1.0279 O 0 0 0 0 0 0 -0.4101 -1.8544 -1.3645 O 0 0 0 0 0 0 -2.0082 -1.6951 0.6707 N 0 0 0 0 0 0 -1.4593 -2.9361 1.2511 C 0 0 0 0 0 0 -2.5472 -3.7750 1.9414 C 0 0 0 0 0 0 -3.3282 -2.9435 2.9706 C 0 0 0 0 0 0 -3.9528 -1.7491 2.2340 C 0 0 0 0 0 0 -2.8772 -0.8893 1.5510 C 0 0 0 0 0 0 -4.4055 -3.7885 3.6608 C 0 0 0 0 0 0 -5.2754 -4.3263 2.9805 O 0 0 0 0 0 0 -4.3069 -3.8935 4.9979 N 0 0 0 0 0 0 -5.1426 -4.5901 5.9136 C 0 0 0 0 0 0 -4.6261 -4.8315 7.2032 C 0 0 0 0 0 0 -5.3986 -5.5004 8.1715 C 0 0 0 0 0 0 -6.7092 -5.9352 7.8764 C 0 0 0 0 0 0 -7.2292 -5.6811 6.5879 C 0 0 0 0 0 0 -6.4589 -5.0146 5.6161 C 0 0 0 0 0 0 -7.4470 -6.5779 8.8133 N 0 0 0 0 0 0 -8.9076 -6.5003 8.8847 C 0 0 0 0 0 0 -9.5478 -7.8499 8.5214 C 0 0 0 0 0 0 -9.0065 -8.9661 9.4278 C 0 0 0 0 0 0 -7.4703 -8.9822 9.3861 C 0 0 0 0 0 0 -6.8881 -7.5943 9.7077 C 0 0 0 0 0 0 3.3809 -0.1233 1.7361 H 0 0 0 0 0 0 1.8798 -1.5784 0.1981 H 0 0 0 0 0 0 2.0935 2.0409 2.6097 H 0 0 0 0 0 0 -0.9926 -3.5294 0.4631 H 0 0 0 0 0 0 -0.6687 -2.6767 1.9562 H 0 0 0 0 0 0 -2.0932 -4.6434 2.4207 H 0 0 0 0 0 0 -3.2294 -4.1697 1.1855 H 0 0 0 0 0 0 -2.6315 -2.5684 3.7212 H 0 0 0 0 0 0 -4.5287 -1.1343 2.9272 H 0 0 0 0 0 0 -4.6620 -2.1026 1.4826 H 0 0 0 0 0 0 -2.2599 -0.3879 2.2968 H 0 0 0 0 0 0 -3.3591 -0.1044 0.9658 H 0 0 0 0 0 0 -3.5022 -3.4464 5.4044 H 0 0 0 0 0 0 -3.6299 -4.5094 7.4669 H 0 0 0 0 0 0 -4.9795 -5.6585 9.1533 H 0 0 0 0 0 0 -8.2217 -6.0093 6.3201 H 0 0 0 0 0 0 -6.9068 -4.8394 4.6499 H 0 0 0 0 0 0 -9.1896 -6.2227 9.9014 H 0 0 0 0 0 0 -9.2965 -5.7068 8.2457 H 0 0 0 0 0 0 -9.3365 -8.0864 7.4777 H 0 0 0 0 0 0 -10.6326 -7.7858 8.6119 H 0 0 0 0 0 0 -9.4047 -9.9327 9.1185 H 0 0 0 0 0 0 -9.3423 -8.8003 10.4521 H 0 0 0 0 0 0 -7.1352 -9.2925 8.3953 H 0 0 0 0 0 0 -7.0836 -9.7214 10.0883 H 0 0 0 0 0 0 -5.8021 -7.6436 9.6306 H 0 0 0 0 0 0 -7.1135 -7.3216 10.7397 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC02663520 > -0.169996 > 5.64145e-05 > 1 > ZINC02663520-852 $$$$ ZINC02664097 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1482 -1.4346 -1.6422 C 0 0 0 0 0 0 -3.1478 -0.5891 -1.3513 C 0 0 0 0 0 0 -2.5338 -0.4259 0.0247 C 0 0 0 0 0 0 -1.1183 -0.7706 0.0372 N 0 0 0 0 0 0 -0.5279 -1.9870 0.0461 C 0 0 0 0 0 0 0.8071 -1.9333 0.0457 N 0 0 0 0 0 0 1.1223 -0.5964 0.0386 N 0 0 0 0 0 0 -0.0464 0.0495 0.0278 C 0 0 0 0 0 0 -0.1962 1.8043 -0.0091 S 0 0 0 0 0 0 1.5781 2.2239 -0.0117 C 0 0 0 0 0 0 1.8544 3.7303 -0.0489 C 0 0 0 0 0 0 0.9215 4.5345 -0.0743 O 0 0 0 0 0 0 3.2834 4.1618 -0.0543 C 0 0 0 0 0 0 4.3540 3.2326 -0.0210 C 0 0 0 0 0 0 5.6908 3.6795 -0.0234 C 0 0 0 0 0 0 5.9770 5.0551 -0.0721 C 0 0 0 0 0 0 4.9159 5.9857 -0.0977 C 0 0 0 0 0 0 3.5786 5.5448 -0.0877 C 0 0 0 0 0 0 5.2176 7.3624 -0.0972 N 0 0 0 0 0 0 6.4598 7.8225 -0.2734 C 0 0 0 0 0 0 6.7194 9.0207 -0.2149 O 0 0 0 0 0 0 7.5531 6.7859 -0.5976 C 0 0 0 0 0 0 7.2836 5.4864 -0.0453 O 0 0 0 0 0 0 -1.2908 -3.2844 0.0235 C 0 0 0 0 0 0 -0.9574 -4.1741 1.2379 C 0 0 0 0 0 0 -1.7526 -5.4909 1.2097 C 0 0 0 0 0 0 -1.5302 -6.2475 -0.1100 C 0 0 0 0 0 0 -1.8727 -5.3667 -1.3225 C 0 0 0 0 0 0 -1.0773 -4.0502 -1.2969 C 0 0 0 0 0 0 -4.5420 -1.5028 -2.6462 H 0 0 0 0 0 0 -4.5902 -2.0697 -0.8881 H 0 0 0 0 0 0 -2.7339 0.0308 -2.1351 H 0 0 0 0 0 0 -3.0558 -1.0372 0.7612 H 0 0 0 0 0 0 -2.6653 0.6065 0.3482 H 0 0 0 0 0 0 2.0391 1.8032 0.8818 H 0 0 0 0 0 0 2.0473 1.7593 -0.8789 H 0 0 0 0 0 0 4.1778 2.1672 0.0119 H 0 0 0 0 0 0 6.5016 2.9662 0.0113 H 0 0 0 0 0 0 2.7733 6.2666 -0.1036 H 0 0 0 0 0 0 4.4812 8.0316 0.0560 H 0 0 0 0 0 0 8.5109 7.1396 -0.2155 H 0 0 0 0 0 0 7.6497 6.7028 -1.6805 H 0 0 0 0 0 0 -2.3536 -3.0600 0.0862 H 0 0 0 0 0 0 0.1112 -4.3953 1.2480 H 0 0 0 0 0 0 -1.1667 -3.6348 2.1624 H 0 0 0 0 0 0 -2.8155 -5.2817 1.3378 H 0 0 0 0 0 0 -1.4595 -6.1192 2.0518 H 0 0 0 0 0 0 -2.1350 -7.1551 -0.1258 H 0 0 0 0 0 0 -0.4901 -6.5711 -0.1752 H 0 0 0 0 0 0 -2.9418 -5.1498 -1.3284 H 0 0 0 0 0 0 -1.6638 -5.9082 -2.2460 H 0 0 0 0 0 0 -1.3727 -3.4238 -2.1396 H 0 0 0 0 0 0 -0.0151 -4.2621 -1.4298 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 32 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 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02664097 > 20.7972 > 0.000110835 > 1 > ZINC02664097-853 $$$$ ZINC02664484 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.9440 5.8014 -0.7128 C 0 0 0 0 0 0 1.4275 5.1685 0.6000 C 0 0 0 0 0 0 1.9519 3.8176 0.3766 N 0 0 0 0 0 0 3.2850 3.5980 0.2243 C 0 0 0 0 0 0 4.1330 4.4881 0.2793 O 0 0 0 0 0 0 3.6776 2.1699 -0.0466 C 0 0 0 0 0 0 5.0365 1.8531 -0.2747 C 0 0 0 0 0 0 5.4232 0.5347 -0.5682 C 0 0 0 0 0 0 4.4482 -0.4724 -0.6463 C 0 0 0 0 0 0 3.0932 -0.1658 -0.4184 C 0 0 0 0 0 0 2.6801 1.1552 -0.0936 C 0 0 0 0 0 0 1.2628 1.5787 0.1655 C 0 0 0 0 0 0 0.9820 2.8333 0.3545 N 0 0 0 0 0 0 0.1352 0.5832 0.2342 C 0 0 0 0 0 0 0.3087 -0.6254 0.3756 O 0 0 0 0 0 0 -1.0876 1.1424 0.1735 N 0 0 0 0 0 0 -2.3482 0.5140 0.1993 C 0 0 0 0 0 0 -3.4352 1.2798 0.1206 N 0 0 0 0 0 0 -4.6300 0.5447 0.1575 C 0 0 0 0 0 0 -4.3957 -0.8080 0.2622 C 0 0 0 0 0 0 -2.6991 -1.2044 0.3197 S 0 0 0 0 0 0 -5.9249 1.2385 0.0891 C 0 0 0 0 0 0 -7.1135 0.5659 0.4396 C 0 0 0 0 0 0 -8.3556 1.2227 0.3701 C 0 0 0 0 0 0 -8.4351 2.5711 -0.0555 C 0 0 0 0 0 0 -7.2510 3.2560 -0.4113 C 0 0 0 0 0 0 -6.0060 2.5827 -0.3362 C 0 0 0 0 0 0 -7.3862 4.5673 -0.8199 O 0 0 0 0 0 0 -6.2183 5.2903 -1.1771 C 0 0 0 0 0 0 -9.6187 3.2742 -0.1471 O 0 0 0 0 0 0 -10.8264 2.6184 0.2071 C 0 0 0 0 0 0 0.5432 6.7998 -0.5367 H 0 0 0 0 0 0 1.7621 5.8952 -1.4279 H 0 0 0 0 0 0 0.1581 5.2048 -1.1766 H 0 0 0 0 0 0 0.6009 5.1245 1.3111 H 0 0 0 0 0 0 2.1736 5.8141 1.0680 H 0 0 0 0 0 0 5.7888 2.6292 -0.2321 H 0 0 0 0 0 0 6.4636 0.3000 -0.7436 H 0 0 0 0 0 0 4.7375 -1.4861 -0.8845 H 0 0 0 0 0 0 2.3963 -0.9825 -0.5108 H 0 0 0 0 0 0 -1.1052 2.1481 0.1018 H 0 0 0 0 0 0 -5.1201 -1.6052 0.3035 H 0 0 0 0 0 0 -7.0831 -0.4598 0.7739 H 0 0 0 0 0 0 -9.2365 0.6675 0.6513 H 0 0 0 0 0 0 -5.0916 3.0856 -0.6070 H 0 0 0 0 0 0 -5.7103 4.8325 -2.0269 H 0 0 0 0 0 0 -6.4984 6.3027 -1.4678 H 0 0 0 0 0 0 -5.5254 5.3685 -0.3383 H 0 0 0 0 0 0 -10.8170 2.3015 1.2507 H 0 0 0 0 0 0 -11.6596 3.3095 0.0807 H 0 0 0 0 0 0 -11.0143 1.7557 -0.4334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 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 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 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 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02664484 > 39.5021 > 9.73516e-05 > 1 > ZINC02664484-854 $$$$ ZINC02664749 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.4797 1.4551 0.2671 C 0 0 0 0 0 0 1.0371 1.8394 0.1862 C 0 0 0 0 0 0 -0.0717 1.0461 0.1996 C 0 0 0 0 0 0 -1.2244 1.8736 0.0968 C 0 0 0 0 0 0 -0.7850 3.1748 0.0099 C 0 0 0 0 0 0 0.6102 3.1575 0.0769 N 0 0 0 0 0 0 1.4854 4.3269 0.0455 C 0 0 0 0 0 0 1.7940 4.7971 -1.3883 C 0 0 1 0 0 0 0.8701 4.8956 -1.9615 H 0 0 0 0 0 0 2.5832 6.1029 -1.4603 C 0 0 0 0 0 0 3.2880 6.0249 -2.8082 C 0 0 0 0 0 0 3.1259 4.5630 -3.2333 C 0 0 0 0 0 0 2.6589 3.9002 -2.0683 O 0 0 0 0 0 0 -1.5650 4.4534 -0.1286 C 0 0 0 0 0 0 -2.6562 1.4703 0.0863 C 0 0 0 0 0 0 -3.5892 2.2780 0.0738 O 0 0 0 0 0 0 -2.9320 -0.0387 0.0999 C 0 0 0 0 0 0 -4.3735 -0.3052 0.0665 N 0 0 0 0 0 0 -5.0924 -0.4117 -1.0529 C 0 0 0 0 0 0 -4.6392 -0.4632 -2.1952 O 0 0 0 0 0 0 -6.5806 -0.4848 -0.6845 C 0 0 2 0 0 0 -6.4122 -0.5321 0.7620 N 0 0 0 0 0 0 -5.1511 -0.3466 1.1516 C 0 0 0 0 0 0 -4.7858 -0.2615 2.3201 O 0 0 0 0 0 0 -7.2416 -1.8138 -1.1159 C 0 0 0 0 0 0 -7.3264 0.7902 -1.1647 C 0 0 0 0 0 0 -7.7387 1.7595 -0.2083 C 0 0 0 0 0 0 -8.4072 2.9372 -0.5888 C 0 0 0 0 0 0 -8.6848 3.1805 -1.9419 C 0 0 0 0 0 0 -8.2891 2.2409 -2.9071 C 0 0 0 0 0 0 -7.6179 1.0580 -2.5379 C 0 0 0 0 0 0 -7.2000 -0.0054 -3.8342 Cl 0 0 0 0 0 0 3.0383 1.8407 -0.5855 H 0 0 0 0 0 0 2.9365 1.8371 1.1797 H 0 0 0 0 0 0 2.5922 0.3711 0.2690 H 0 0 0 0 0 0 -0.0540 -0.0310 0.2792 H 0 0 0 0 0 0 1.0153 5.1265 0.6170 H 0 0 0 0 0 0 2.4112 4.1036 0.5740 H 0 0 0 0 0 0 1.9455 6.9819 -1.3632 H 0 0 0 0 0 0 3.3264 6.1360 -0.6625 H 0 0 0 0 0 0 4.3394 6.2978 -2.7117 H 0 0 0 0 0 0 2.8340 6.6912 -3.5426 H 0 0 0 0 0 0 4.0564 4.1224 -3.5923 H 0 0 0 0 0 0 2.3786 4.4709 -4.0231 H 0 0 0 0 0 0 -2.3461 4.3484 -0.8818 H 0 0 0 0 0 0 -2.0476 4.7106 0.8143 H 0 0 0 0 0 0 -0.9550 5.2995 -0.4367 H 0 0 0 0 0 0 -2.4366 -0.4982 -0.7565 H 0 0 0 0 0 0 -2.4862 -0.4730 0.9956 H 0 0 0 0 0 0 -7.1799 -0.5883 1.4100 H 0 0 0 0 0 0 -6.7468 -2.6698 -0.6550 H 0 0 0 0 0 0 -8.2911 -1.8440 -0.8233 H 0 0 0 0 0 0 -7.1933 -1.9893 -2.1876 H 0 0 0 0 0 0 -7.5431 1.6358 0.8457 H 0 0 0 0 0 0 -8.7016 3.6582 0.1609 H 0 0 0 0 0 0 -9.1949 4.0849 -2.2403 H 0 0 0 0 0 0 -8.4996 2.4279 -3.9501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 25 1 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 32 1 0 0 0 M END > ZINC02664749 > 8_R_13_7_10_9 > 21_S_22_19_26_25 > 9.73846 > 8.08346e-05 > 1 > 8_R_13_7_10_9 > 21_S_22_19_26_25 > 8_R_13_7_10_9 > 21_S_22_19_26_25 > ZINC02664749-855 $$$$ ZINC02680350 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.2124 5.6935 1.8845 C 0 0 0 0 0 0 6.1821 4.8817 2.4217 O 0 0 0 0 0 0 6.3058 3.5195 2.0371 C 0 0 0 0 0 0 5.1215 2.7495 2.6301 C 0 0 0 0 0 0 3.8760 3.3658 2.1975 N 0 0 0 0 0 0 3.1639 3.0046 1.1269 C 0 0 0 0 0 0 3.4054 1.9826 0.4830 O 0 0 0 0 0 0 1.9973 3.8947 0.8208 C 0 0 0 0 0 0 2.0203 5.3338 0.9040 C 0 0 0 0 0 0 0.8120 5.8941 0.5801 C 0 0 0 0 0 0 -0.3644 4.6961 0.1458 S 0 0 0 0 0 0 0.7842 3.3917 0.3827 C 0 0 0 0 0 0 0.5095 2.0794 0.1414 N 0 0 0 0 0 0 -0.6715 1.4697 -0.0447 C 0 0 0 0 0 0 -1.7688 2.0215 0.0357 O 0 0 0 0 0 0 -0.5926 -0.0280 -0.3466 C 0 0 0 0 0 0 -1.9321 -0.6155 -0.4029 N 0 0 0 0 0 0 -2.5351 -1.1932 0.6617 C 0 0 0 0 0 0 -2.1201 -1.2811 1.8175 O 0 0 0 0 0 0 -3.8074 -1.7677 0.1592 C 0 0 0 0 0 0 -4.8276 -2.4542 0.8381 C 0 0 0 0 0 0 -5.9300 -2.8912 0.0636 C 0 0 0 0 0 0 -5.9833 -2.6403 -1.3342 C 0 0 0 0 0 0 -4.9354 -1.9469 -1.9878 C 0 0 0 0 0 0 -3.8590 -1.5252 -1.1900 C 0 0 0 0 0 0 -2.6195 -0.7954 -1.5547 C 0 0 0 0 0 0 -2.2920 -0.4740 -2.6968 O 0 0 0 0 0 0 0.4937 7.3532 0.5620 C 0 0 0 0 0 0 1.5750 8.1853 1.2720 C 0 0 0 0 0 0 2.9888 7.6886 0.9173 C 0 0 0 0 0 0 3.1940 6.2060 1.2898 C 0 0 0 0 0 0 7.0741 6.7244 2.2106 H 0 0 0 0 0 0 8.1949 5.3624 2.2236 H 0 0 0 0 0 0 7.1957 5.6821 0.7938 H 0 0 0 0 0 0 7.2460 3.1042 2.4032 H 0 0 0 0 0 0 6.3071 3.4291 0.9491 H 0 0 0 0 0 0 5.1650 2.7801 3.7190 H 0 0 0 0 0 0 5.1663 1.6970 2.3436 H 0 0 0 0 0 0 3.5995 4.2122 2.6695 H 0 0 0 0 0 0 1.3276 1.4848 0.0993 H 0 0 0 0 0 0 -0.0698 -0.1718 -1.2937 H 0 0 0 0 0 0 0.0073 -0.5202 0.4209 H 0 0 0 0 0 0 -4.7676 -2.6355 1.9023 H 0 0 0 0 0 0 -6.7410 -3.4219 0.5420 H 0 0 0 0 0 0 -6.8342 -2.9825 -1.9060 H 0 0 0 0 0 0 -4.9564 -1.7464 -3.0500 H 0 0 0 0 0 0 0.4097 7.6782 -0.4757 H 0 0 0 0 0 0 -0.4799 7.5334 1.0194 H 0 0 0 0 0 0 1.4581 9.2420 1.0293 H 0 0 0 0 0 0 1.4382 8.0999 2.3509 H 0 0 0 0 0 0 3.1356 7.8070 -0.1572 H 0 0 0 0 0 0 3.7479 8.3049 1.4000 H 0 0 0 0 0 0 4.1127 5.8483 0.8229 H 0 0 0 0 0 0 3.3548 6.1428 2.3663 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02680350 > -12.7813 > 9.06314e-05 > 1 > ZINC02680350-856 $$$$ ZINC02691192 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 0.9961 3.6779 0.1763 C 0 0 0 0 0 0 -0.0535 2.5575 0.2240 C 0 0 0 0 0 0 -0.9823 2.5963 -0.9985 C 0 0 0 0 0 0 -0.8424 2.5911 1.5257 C 0 0 0 0 0 0 -1.6486 3.7067 1.8458 C 0 0 0 0 0 0 -2.3617 3.7453 3.0597 C 0 0 0 0 0 0 -2.2838 2.6546 3.9472 C 0 0 0 0 0 0 -1.4937 1.5320 3.6328 C 0 0 0 0 0 0 -0.7700 1.5034 2.4241 C 0 0 0 0 0 0 -3.1876 2.6878 5.4921 S 0 0 0 0 0 0 -4.1029 3.8422 5.4883 O 0 0 0 0 0 0 -3.7101 1.3309 5.7283 O 0 0 0 0 0 0 -1.9394 2.9906 6.7231 C 0 0 0 0 0 0 -1.0949 4.0686 6.7739 C 0 0 0 0 0 0 -1.0083 5.0927 5.8858 N 0 0 0 0 0 0 -0.0792 6.0251 6.2415 C 0 0 0 0 0 0 0.7387 5.9454 7.4141 C 0 0 0 0 0 0 1.6932 6.9428 7.7334 C 0 0 0 0 0 0 2.4820 6.8304 8.8897 C 0 0 0 0 0 0 2.3185 5.7192 9.7295 C 0 0 0 0 0 0 1.3709 4.7294 9.4103 C 0 0 0 0 0 0 0.5564 4.8076 8.2528 C 0 0 0 0 0 0 -0.3947 3.8729 7.8800 N 0 0 0 0 0 0 -0.6955 2.7473 8.5588 N 0 0 0 0 0 0 -1.6494 2.1852 7.8517 N 0 0 0 0 0 0 0.0427 7.0755 5.4040 N 0 0 0 0 0 0 -0.5077 7.2234 4.0665 C 0 0 0 0 0 0 0.3601 6.5627 2.9951 C 0 0 0 0 0 0 -0.0243 7.2677 1.6883 C 0 0 0 0 0 0 -0.6778 8.5996 2.0912 C 0 0 0 0 0 0 -0.5705 8.6813 3.6163 C 0 0 0 0 0 0 1.6712 3.6169 1.0305 H 0 0 0 0 0 0 1.6022 3.6101 -0.7274 H 0 0 0 0 0 0 0.5345 4.6649 0.1895 H 0 0 0 0 0 0 0.4864 1.6099 0.1866 H 0 0 0 0 0 0 -0.4150 2.5126 -1.9258 H 0 0 0 0 0 0 -1.6937 1.7702 -0.9734 H 0 0 0 0 0 0 -1.5535 3.5237 -1.0443 H 0 0 0 0 0 0 -1.7181 4.5415 1.1648 H 0 0 0 0 0 0 -2.9695 4.6021 3.3143 H 0 0 0 0 0 0 -1.4516 0.6995 4.3211 H 0 0 0 0 0 0 -0.1635 0.6400 2.1905 H 0 0 0 0 0 0 1.8355 7.8037 7.0990 H 0 0 0 0 0 0 3.2091 7.5930 9.1313 H 0 0 0 0 0 0 2.9199 5.6230 10.6226 H 0 0 0 0 0 0 1.2644 3.8842 10.0751 H 0 0 0 0 0 0 0.6746 7.8034 5.6936 H 0 0 0 0 0 0 -1.5154 6.8045 4.0258 H 0 0 0 0 0 0 1.4159 6.7447 3.2011 H 0 0 0 0 0 0 0.2213 5.4824 2.9517 H 0 0 0 0 0 0 -0.7353 6.6666 1.1218 H 0 0 0 0 0 0 0.8495 7.4192 1.0536 H 0 0 0 0 0 0 -1.7276 8.5969 1.7942 H 0 0 0 0 0 0 -0.2053 9.4549 1.6068 H 0 0 0 0 0 0 -1.4046 9.2228 4.0649 H 0 0 0 0 0 0 0.3487 9.2050 3.8828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 25 1 0 0 0 13 14 2 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02691192 > 81.0763 > 0.000103786 > 1 > ZINC02691192-857 $$$$ ZINC02693695 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -0.3023 1.8433 -0.8956 C 0 0 0 0 0 0 0.3235 1.4447 0.4450 C 0 0 0 0 0 0 -0.5651 1.8142 1.6167 C 0 0 0 0 0 0 -0.4539 3.0892 2.2121 C 0 0 0 0 0 0 -1.2838 3.4370 3.2964 C 0 0 0 0 0 0 -2.2250 2.5079 3.7807 C 0 0 0 0 0 0 -2.3396 1.2324 3.1935 C 0 0 0 0 0 0 -1.5106 0.8877 2.1074 C 0 0 0 0 0 0 -3.2442 2.9313 5.1891 S 0 0 0 0 0 0 -3.3492 4.3984 5.2691 O 0 0 0 0 0 0 -4.4633 2.1055 5.1423 O 0 0 0 0 0 0 -2.2701 2.3629 6.5659 C 0 0 0 0 0 0 -1.1408 2.9644 7.0559 C 0 0 0 0 0 0 -0.5779 4.1254 6.6350 N 0 0 0 0 0 0 0.5435 4.4591 7.3328 C 0 0 0 0 0 0 1.0978 3.6707 8.3917 C 0 0 0 0 0 0 2.2717 4.0608 9.0823 C 0 0 0 0 0 0 2.7912 3.2605 10.1126 C 0 0 0 0 0 0 2.1379 2.0674 10.4543 C 0 0 0 0 0 0 0.9719 1.6819 9.7675 C 0 0 0 0 0 0 0.4158 2.4633 8.7238 C 0 0 0 0 0 0 -0.7270 2.1452 8.0086 N 0 0 0 0 0 0 -1.4747 1.0351 8.1736 N 0 0 0 0 0 0 -2.4206 1.1408 7.2669 N 0 0 0 0 0 0 1.1343 5.6161 6.9649 N 0 0 0 0 0 0 0.7252 6.5466 5.9206 C 0 0 0 0 0 0 1.2722 6.0888 4.5520 C 0 0 0 0 0 0 0.5794 6.7850 3.3693 C 0 0 0 0 0 0 1.1998 8.1225 2.9291 C 0 0 0 0 0 0 1.6657 9.0635 4.0535 C 0 0 0 0 0 0 0.7807 9.0707 5.3106 C 0 0 0 0 0 0 1.1598 7.9693 6.3151 C 0 0 0 0 0 0 -1.2609 1.3455 -1.0454 H 0 0 0 0 0 0 -0.4740 2.9189 -0.9455 H 0 0 0 0 0 0 0.3484 1.5706 -1.7267 H 0 0 0 0 0 0 0.5157 0.3710 0.4611 H 0 0 0 0 0 0 1.2938 1.9294 0.5615 H 0 0 0 0 0 0 0.2659 3.8031 1.8388 H 0 0 0 0 0 0 -1.2056 4.4084 3.7641 H 0 0 0 0 0 0 -3.0641 0.5289 3.5795 H 0 0 0 0 0 0 -1.6044 -0.0884 1.6529 H 0 0 0 0 0 0 2.7891 4.9739 8.8325 H 0 0 0 0 0 0 3.6870 3.5603 10.6382 H 0 0 0 0 0 0 2.5293 1.4441 11.2459 H 0 0 0 0 0 0 0.4874 0.7588 10.0519 H 0 0 0 0 0 0 1.9496 5.8870 7.4892 H 0 0 0 0 0 0 -0.3659 6.5389 5.8775 H 0 0 0 0 0 0 2.3547 6.2076 4.4962 H 0 0 0 0 0 0 1.0883 5.0186 4.4498 H 0 0 0 0 0 0 -0.4766 6.9280 3.6033 H 0 0 0 0 0 0 0.5902 6.1163 2.5085 H 0 0 0 0 0 0 0.4696 8.6437 2.3082 H 0 0 0 0 0 0 2.0496 7.9269 2.2738 H 0 0 0 0 0 0 1.7146 10.0745 3.6465 H 0 0 0 0 0 0 2.6915 8.8196 4.3329 H 0 0 0 0 0 0 -0.2773 9.0191 5.0498 H 0 0 0 0 0 0 0.9151 10.0312 5.8096 H 0 0 0 0 0 0 0.6913 8.2142 7.2697 H 0 0 0 0 0 0 2.2349 8.0005 6.4961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 24 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 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 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02693695 > 77.1624 > 6.76964e-05 > 1 > ZINC02693695-858 $$$$ ZINC02694943 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.8990 1.0441 -0.5247 C 0 0 0 0 0 0 0.3891 1.5617 -0.7854 C 0 0 0 0 0 0 0.6871 2.9252 -0.5685 C 0 0 0 0 0 0 -0.3605 3.7670 -0.0839 C 0 0 0 0 0 0 -1.6481 3.2614 0.1790 C 0 0 0 0 0 0 -1.9058 1.8946 -0.0287 C 0 0 0 0 0 0 -3.5389 1.2477 0.3220 S 0 0 0 0 0 0 -4.4904 2.3673 0.2699 O 0 0 0 0 0 0 -3.7437 0.0408 -0.4910 O 0 0 0 0 0 0 -3.4091 0.7511 1.9781 N 0 0 0 0 0 0 -2.7128 -0.5074 2.3135 C 0 0 0 0 0 0 -1.3068 -0.2438 2.8839 C 0 0 0 0 0 0 -1.3584 0.7350 4.0626 C 0 0 0 0 0 0 -2.0413 2.0351 3.6230 C 0 0 0 0 0 0 -3.4457 1.7623 3.0536 C 0 0 0 0 0 0 0.2383 5.4143 0.0931 S 0 0 0 0 0 0 1.8199 4.8462 -0.4508 C 0 0 0 0 0 0 1.9070 3.5517 -0.7840 N 0 0 0 0 0 0 2.8996 5.7544 -0.5762 N 0 0 0 0 0 0 4.2201 5.5054 -0.5959 C 0 0 0 0 0 0 4.7203 4.3932 -0.4396 O 0 0 0 0 0 0 5.1198 6.7405 -0.8026 C 0 0 2 0 0 0 4.4961 7.5823 -1.1081 H 0 0 0 0 0 0 6.2536 6.5217 -1.8586 C 0 0 0 0 0 0 7.5424 6.8835 -1.0811 C 0 0 2 0 0 0 8.4837 6.5533 -1.5223 H 0 0 0 0 0 0 7.2067 6.2748 0.2823 C 0 0 0 0 0 0 5.9412 7.1292 0.4595 C 0 0 1 0 0 0 5.4411 7.0165 1.4224 H 0 0 0 0 0 0 6.5334 8.5004 0.2005 C 0 0 0 0 0 0 7.4816 8.3543 -0.7274 C 0 0 0 0 0 0 -1.1212 -0.0002 -0.6956 H 0 0 0 0 0 0 1.1708 0.9182 -1.1602 H 0 0 0 0 0 0 -2.4411 3.9013 0.5379 H 0 0 0 0 0 0 -3.3134 -1.0480 3.0458 H 0 0 0 0 0 0 -2.6536 -1.1521 1.4358 H 0 0 0 0 0 0 -0.6556 0.1552 2.1065 H 0 0 0 0 0 0 -0.8563 -1.1847 3.2021 H 0 0 0 0 0 0 -0.3512 0.9414 4.4259 H 0 0 0 0 0 0 -1.9077 0.2886 4.8925 H 0 0 0 0 0 0 -1.4253 2.5370 2.8771 H 0 0 0 0 0 0 -2.1133 2.7207 4.4681 H 0 0 0 0 0 0 -3.8963 2.6860 2.6890 H 0 0 0 0 0 0 -4.1012 1.3982 3.8453 H 0 0 0 0 0 0 2.6419 6.7260 -0.6132 H 0 0 0 0 0 0 6.2980 5.4880 -2.2073 H 0 0 0 0 0 0 6.1201 7.1533 -2.7373 H 0 0 0 0 0 0 7.0328 5.1979 0.2543 H 0 0 0 0 0 0 7.9677 6.4779 1.0388 H 0 0 0 0 0 0 6.2021 9.4157 0.6694 H 0 0 0 0 0 0 8.0939 9.1224 -1.1779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 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 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 31 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02694943 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > 46.8432 > 8.33138e-05 > 1 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > ZINC02694943-859 $$$$ ZINC02695003 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.4388 4.0032 1.5000 C 0 0 0 0 0 0 4.8786 3.9967 0.0640 C 0 0 0 0 0 0 5.8850 3.2380 -0.8283 C 0 0 0 0 0 0 4.7889 5.4445 -0.4571 C 0 0 0 0 0 0 3.4759 3.3618 0.0613 C 0 0 0 0 0 0 2.4476 3.9438 0.8388 C 0 0 0 0 0 0 1.1519 3.3934 0.8593 C 0 0 0 0 0 0 0.8537 2.2372 0.1103 C 0 0 0 0 0 0 1.8687 1.6590 -0.6850 C 0 0 0 0 0 0 3.1645 2.2119 -0.7050 C 0 0 0 0 0 0 -0.5355 1.6662 0.1374 C 0 0 0 0 0 0 -1.5090 2.4033 0.2828 O 0 0 0 0 0 0 -0.5753 0.3244 0.1059 N 0 0 0 0 0 0 -1.6954 -0.5396 0.0656 C 0 0 0 0 0 0 -2.9097 -0.1485 -0.3430 N 0 0 0 0 0 0 -3.7937 -1.2182 -0.2899 C 0 0 0 0 0 0 -5.1648 -1.1974 -0.6282 C 0 0 0 0 0 0 -5.9597 -2.3610 -0.5318 C 0 0 0 0 0 0 -5.3846 -3.5651 -0.0811 C 0 0 0 0 0 0 -4.0186 -3.6234 0.2490 C 0 0 0 0 0 0 -3.2347 -2.4578 0.1480 C 0 0 0 0 0 0 -1.5204 -2.2443 0.4940 S 0 0 0 0 0 0 -6.3853 -5.0463 0.0556 S 0 0 0 0 0 0 -7.5273 -4.9256 -0.8610 O 0 0 0 0 0 0 -5.4879 -6.2099 0.0182 O 0 0 0 0 0 0 -7.0022 -4.9311 1.6620 N 0 0 0 0 0 0 -6.1375 -5.1718 2.8199 C 0 0 0 0 0 0 -6.5759 -4.1408 3.8633 C 0 0 0 0 0 0 -8.0365 -3.8694 3.5127 C 0 0 0 0 0 0 -8.0631 -3.9761 1.9872 C 0 0 0 0 0 0 5.4948 2.9917 1.9039 H 0 0 0 0 0 0 6.4433 4.4262 1.5346 H 0 0 0 0 0 0 4.8223 4.5911 2.1799 H 0 0 0 0 0 0 5.5683 3.2246 -1.8719 H 0 0 0 0 0 0 6.8688 3.7078 -0.8027 H 0 0 0 0 0 0 6.0174 2.2065 -0.4996 H 0 0 0 0 0 0 4.1539 6.0694 0.1708 H 0 0 0 0 0 0 5.7702 5.9187 -0.4906 H 0 0 0 0 0 0 4.3760 5.4732 -1.4662 H 0 0 0 0 0 0 2.6425 4.8279 1.4273 H 0 0 0 0 0 0 0.3800 3.8615 1.4548 H 0 0 0 0 0 0 1.6621 0.7962 -1.3015 H 0 0 0 0 0 0 3.9035 1.7344 -1.3292 H 0 0 0 0 0 0 0.3252 -0.1217 0.1493 H 0 0 0 0 0 0 -5.5963 -0.2685 -0.9698 H 0 0 0 0 0 0 -7.0068 -2.3391 -0.8008 H 0 0 0 0 0 0 -3.5892 -4.5621 0.5678 H 0 0 0 0 0 0 -6.2987 -6.1919 3.1707 H 0 0 0 0 0 0 -5.0838 -5.0689 2.5591 H 0 0 0 0 0 0 -5.9922 -3.2265 3.7458 H 0 0 0 0 0 0 -6.4436 -4.4937 4.8866 H 0 0 0 0 0 0 -8.3890 -2.9033 3.8754 H 0 0 0 0 0 0 -8.6714 -4.6432 3.9469 H 0 0 0 0 0 0 -7.8366 -3.0120 1.5314 H 0 0 0 0 0 0 -9.0235 -4.3185 1.5990 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02695003 > -1.82176 > 8.53006e-05 > 1 > ZINC02695003-860 $$$$ ZINC02699298 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.6754 -7.0324 -5.5710 C 0 0 0 0 0 0 6.5624 -6.0745 -4.7546 C 0 0 0 0 0 0 6.8151 -4.7820 -5.5523 C 0 0 0 0 0 0 7.9206 -6.7644 -4.5142 C 0 0 0 0 0 0 5.8805 -5.7402 -3.4447 C 0 0 0 0 0 0 6.3334 -5.9799 -2.1675 C 0 0 0 0 0 0 5.2184 -5.4270 -0.9470 S 0 0 0 0 0 0 4.1544 -4.8808 -2.2386 C 0 0 0 0 0 0 4.6306 -5.1071 -3.4622 N 0 0 0 0 0 0 2.9037 -4.2463 -2.1193 N 0 0 0 0 0 0 2.2503 -3.9141 -0.9982 C 0 0 0 0 0 0 2.6092 -4.2036 0.1413 O 0 0 0 0 0 0 0.9424 -3.2083 -1.2211 C 0 0 0 0 0 0 -0.1431 -3.4589 -0.3508 C 0 0 0 0 0 0 -1.3717 -2.7919 -0.5302 C 0 0 0 0 0 0 -1.5101 -1.8508 -1.5672 C 0 0 0 0 0 0 -0.4389 -1.5951 -2.4449 C 0 0 0 0 0 0 0.7889 -2.2650 -2.2668 C 0 0 0 0 0 0 -3.0704 -0.9953 -1.7852 S 0 0 0 0 0 0 -4.1468 -1.8847 -1.3247 O 0 0 0 0 0 0 -3.0977 -0.4239 -3.1401 O 0 0 0 0 0 0 -2.9866 0.3323 -0.6691 N 0 0 0 0 0 0 -2.4121 1.6280 -1.0633 C 0 0 0 0 0 0 -0.8735 1.6538 -1.0363 C 0 0 0 0 0 0 -0.1914 1.0591 0.2117 C 0 0 0 0 0 0 -1.0022 1.1374 1.5163 C 0 0 0 0 0 0 -2.0373 0.0046 1.6392 C 0 0 0 0 0 0 -3.2929 0.1593 0.7619 C 0 0 0 0 0 0 4.7112 -6.5796 -5.8048 H 0 0 0 0 0 0 6.1442 -7.3065 -6.5163 H 0 0 0 0 0 0 5.4767 -7.9519 -5.0195 H 0 0 0 0 0 0 7.4350 -4.0850 -4.9874 H 0 0 0 0 0 0 7.3198 -4.9855 -6.4969 H 0 0 0 0 0 0 5.8810 -4.2699 -5.7859 H 0 0 0 0 0 0 7.8025 -7.6972 -3.9615 H 0 0 0 0 0 0 8.4149 -7.0070 -5.4554 H 0 0 0 0 0 0 8.5991 -6.1248 -3.9484 H 0 0 0 0 0 0 7.2560 -6.4496 -1.8643 H 0 0 0 0 0 0 2.4566 -4.0132 -2.9886 H 0 0 0 0 0 0 -0.0326 -4.1695 0.4573 H 0 0 0 0 0 0 -2.2081 -2.9870 0.1255 H 0 0 0 0 0 0 -0.5656 -0.8783 -3.2433 H 0 0 0 0 0 0 1.6094 -2.0359 -2.9318 H 0 0 0 0 0 0 -2.8057 2.4093 -0.4126 H 0 0 0 0 0 0 -2.7653 1.8838 -2.0635 H 0 0 0 0 0 0 -0.5663 2.6958 -1.1343 H 0 0 0 0 0 0 -0.4814 1.1628 -1.9260 H 0 0 0 0 0 0 0.0740 0.0190 0.0211 H 0 0 0 0 0 0 0.7616 1.5705 0.3523 H 0 0 0 0 0 0 -0.3051 1.0387 2.3494 H 0 0 0 0 0 0 -1.4692 2.1156 1.6355 H 0 0 0 0 0 0 -2.3662 -0.0465 2.6779 H 0 0 0 0 0 0 -1.5570 -0.9535 1.4490 H 0 0 0 0 0 0 -3.8815 1.0114 1.1033 H 0 0 0 0 0 0 -3.9390 -0.7098 0.8921 H 0 0 0 0 0 0 1 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 38 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02699298 > -24.6452 > 5.92678e-05 > 1 > ZINC02699298-861 $$$$ ZINC02712235 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.3765 -14.4957 -1.8186 C 0 0 0 0 0 0 2.8530 -13.1521 -2.3767 C 0 0 0 0 0 0 2.9608 -12.2186 -1.3161 O 0 0 0 0 0 0 3.3649 -10.9679 -1.5871 C 0 0 0 0 0 0 3.6620 -10.5444 -2.7055 O 0 0 0 0 0 0 3.4242 -10.0950 -0.3324 C 0 0 0 0 0 0 3.8293 -8.7756 -0.6732 O 0 0 0 0 0 0 3.9339 -7.8455 0.3382 C 0 0 0 0 0 0 3.6782 -8.1376 1.7014 C 0 0 0 0 0 0 3.8066 -7.1375 2.6834 C 0 0 0 0 0 0 4.1915 -5.8346 2.3194 C 0 0 0 0 0 0 4.4512 -5.5234 0.9673 C 0 0 0 0 0 0 4.3196 -6.5323 -0.0179 C 0 0 0 0 0 0 4.5988 -6.1674 -1.4115 C 0 0 0 0 0 0 4.9763 -4.9142 -1.7184 C 0 0 0 0 0 0 5.1131 -3.9020 -0.7499 N 0 0 0 0 0 0 4.8599 -4.1248 0.5671 C 0 0 0 0 0 0 4.9247 -3.2272 1.4136 O 0 0 0 0 0 0 5.6168 -2.5926 -1.1823 C 0 0 0 0 0 0 4.4695 -1.7046 -1.6547 C 0 0 0 0 0 0 4.2573 -1.5844 -2.8585 O 0 0 0 0 0 0 3.7549 -1.1172 -0.6781 N 0 0 0 0 0 0 2.6257 -0.2586 -0.7719 C 0 0 0 0 0 0 2.2544 0.4294 -1.9524 C 0 0 0 0 0 0 1.1245 1.2695 -1.9594 C 0 0 0 0 0 0 0.3549 1.4388 -0.7943 C 0 0 0 0 0 0 0.7393 0.7793 0.4013 C 0 0 0 0 0 0 1.8631 -0.0688 0.4006 C 0 0 0 0 0 0 0.0294 0.9434 1.5694 O 0 0 0 0 0 0 -0.8530 2.0603 1.5691 C 0 0 0 0 0 0 -1.6484 2.0867 0.2546 C 0 0 0 0 0 0 -0.7526 2.2542 -0.8384 O 0 0 0 0 0 0 2.2845 -15.2345 -2.6147 H 0 0 0 0 0 0 3.0783 -14.8849 -1.0807 H 0 0 0 0 0 0 1.4023 -14.3978 -1.3391 H 0 0 0 0 0 0 2.1490 -12.7840 -3.1247 H 0 0 0 0 0 0 3.8207 -13.2698 -2.8670 H 0 0 0 0 0 0 4.1311 -10.5373 0.3701 H 0 0 0 0 0 0 2.4382 -10.0786 0.1328 H 0 0 0 0 0 0 3.3812 -9.1236 2.0234 H 0 0 0 0 0 0 3.6090 -7.3704 3.7199 H 0 0 0 0 0 0 4.2869 -5.0725 3.0808 H 0 0 0 0 0 0 4.4955 -6.9239 -2.1782 H 0 0 0 0 0 0 5.1894 -4.6022 -2.7317 H 0 0 0 0 0 0 6.3203 -2.7221 -2.0057 H 0 0 0 0 0 0 6.1846 -2.0835 -0.4013 H 0 0 0 0 0 0 4.0261 -1.3785 0.2609 H 0 0 0 0 0 0 2.8202 0.3322 -2.8666 H 0 0 0 0 0 0 0.8423 1.7824 -2.8668 H 0 0 0 0 0 0 2.1333 -0.5712 1.3178 H 0 0 0 0 0 0 -1.5284 1.9769 2.4207 H 0 0 0 0 0 0 -0.2839 2.9823 1.6966 H 0 0 0 0 0 0 -2.2201 1.1661 0.1281 H 0 0 0 0 0 0 -2.3605 2.9120 0.2572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 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 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02712235 > 17.6278 > 0.000112816 > 1 > ZINC02712235-862 $$$$ ZINC02712288 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.2597 3.2967 -0.0103 C 0 0 0 0 0 0 -7.0400 4.2039 0.1709 C 0 0 0 0 0 0 -5.9402 3.6502 -0.5296 O 0 0 0 0 0 0 -4.7621 4.2961 -0.5110 C 0 0 0 0 0 0 -4.5460 5.3552 0.0804 O 0 0 0 0 0 0 -3.6794 3.5672 -1.3203 C 0 0 1 0 0 0 -3.6204 2.5605 -0.9081 H 0 0 0 0 0 0 -4.0462 3.5249 -2.8158 C 0 0 0 0 0 0 -2.4385 4.2483 -1.1520 O 0 0 0 0 0 0 -1.2494 3.5708 -1.3311 C 0 0 0 0 0 0 -1.1610 2.2077 -1.7105 C 0 0 0 0 0 0 0.0925 1.5887 -1.8724 C 0 0 0 0 0 0 1.2748 2.3193 -1.6576 C 0 0 0 0 0 0 1.2099 3.6771 -1.2783 C 0 0 0 0 0 0 -0.0538 4.2959 -1.1172 C 0 0 0 0 0 0 -0.0764 5.7082 -0.7199 C 0 0 0 0 0 0 1.0754 6.3711 -0.5175 C 0 0 0 0 0 0 2.3386 5.7705 -0.6781 N 0 0 0 0 0 0 2.4763 4.4699 -1.0491 C 0 0 0 0 0 0 3.5789 3.9424 -1.2214 O 0 0 0 0 0 0 3.5287 6.5692 -0.3598 C 0 0 0 0 0 0 3.9053 7.4664 -1.5349 C 0 0 0 0 0 0 3.5107 8.6294 -1.5513 O 0 0 0 0 0 0 4.6661 6.8953 -2.4832 N 0 0 0 0 0 0 5.1828 7.4342 -3.6919 C 0 0 0 0 0 0 4.9180 8.7390 -4.1769 C 0 0 0 0 0 0 5.4813 9.1692 -5.3948 C 0 0 0 0 0 0 6.3089 8.3055 -6.1376 C 0 0 0 0 0 0 6.5727 7.0075 -5.6606 C 0 0 0 0 0 0 6.0108 6.5764 -4.4445 C 0 0 0 0 0 0 6.2676 5.3260 -3.9898 F 0 0 0 0 0 0 -8.5261 3.2040 -1.0634 H 0 0 0 0 0 0 -8.0654 2.2966 0.3779 H 0 0 0 0 0 0 -9.1233 3.6991 0.5191 H 0 0 0 0 0 0 -6.7949 4.2995 1.2299 H 0 0 0 0 0 0 -7.2552 5.2044 -0.2077 H 0 0 0 0 0 0 -4.1590 4.5329 -3.2161 H 0 0 0 0 0 0 -3.2790 3.0244 -3.4046 H 0 0 0 0 0 0 -4.9840 2.9934 -2.9796 H 0 0 0 0 0 0 -2.0398 1.6095 -1.8911 H 0 0 0 0 0 0 0.1478 0.5497 -2.1638 H 0 0 0 0 0 0 2.2337 1.8358 -1.7853 H 0 0 0 0 0 0 -1.0327 6.1978 -0.5917 H 0 0 0 0 0 0 1.1042 7.4119 -0.2254 H 0 0 0 0 0 0 3.3201 7.1992 0.5058 H 0 0 0 0 0 0 4.3850 5.9598 -0.0656 H 0 0 0 0 0 0 4.9161 5.9264 -2.3282 H 0 0 0 0 0 0 4.2863 9.4294 -3.6397 H 0 0 0 0 0 0 5.2748 10.1659 -5.7582 H 0 0 0 0 0 0 6.7396 8.6374 -7.0714 H 0 0 0 0 0 0 7.2053 6.3380 -6.2242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 M END > ZINC02712288 > 6_R_9_4_8_7 > 4.44631 > 9.4745e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC02712288-863 $$$$ ZINC02712329 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.3807 -11.2037 11.0951 C 0 0 0 0 0 0 8.1244 -9.7199 10.8191 C 0 0 0 0 0 0 7.7911 -9.5518 9.4526 O 0 0 0 0 0 0 7.5160 -8.3189 8.9944 C 0 0 0 0 0 0 7.5322 -7.2921 9.6751 O 0 0 0 0 0 0 7.1703 -8.3114 7.4981 C 0 0 1 0 0 0 8.0164 -8.7728 6.9903 H 0 0 0 0 0 0 5.8748 -9.1003 7.2290 C 0 0 0 0 0 0 7.0059 -6.9622 7.0680 O 0 0 0 0 0 0 7.1861 -6.6341 5.7396 C 0 0 0 0 0 0 7.5129 -7.5708 4.7269 C 0 0 0 0 0 0 7.6813 -7.1547 3.3930 C 0 0 0 0 0 0 7.5269 -5.7997 3.0501 C 0 0 0 0 0 0 7.2026 -4.8503 4.0428 C 0 0 0 0 0 0 7.0335 -5.2736 5.3836 C 0 0 0 0 0 0 6.7000 -4.2536 6.3848 C 0 0 0 0 0 0 6.5730 -2.9658 6.0207 C 0 0 0 0 0 0 6.7377 -2.5312 4.6922 N 0 0 0 0 0 0 7.0289 -3.3932 3.6821 C 0 0 0 0 0 0 7.1201 -3.0261 2.5059 O 0 0 0 0 0 0 6.6635 -1.0904 4.4200 C 0 0 0 0 0 0 5.2209 -0.6664 4.1612 C 0 0 0 0 0 0 4.5774 -0.1369 5.0634 O 0 0 0 0 0 0 4.7554 -0.9290 2.9267 N 0 0 0 0 0 0 3.4693 -0.6857 2.3722 C 0 0 0 0 0 0 2.5332 0.2356 2.9256 C 0 0 0 0 0 0 1.2744 0.4440 2.3171 C 0 0 0 0 0 0 0.9809 -0.2781 1.1512 C 0 0 0 0 0 0 1.8842 -1.1637 0.6042 C 0 0 0 0 0 0 3.1409 -1.3896 1.1873 C 0 0 0 0 0 0 1.3549 -1.7202 -0.5150 O 0 0 0 0 0 0 0.0764 -1.1553 -0.6563 C 0 0 0 0 0 0 -0.1446 -0.2494 0.3940 O 0 0 0 0 0 0 8.6397 -11.3634 12.1418 H 0 0 0 0 0 0 7.4964 -11.8018 10.8743 H 0 0 0 0 0 0 9.2030 -11.5794 10.4859 H 0 0 0 0 0 0 9.0121 -9.1327 11.0592 H 0 0 0 0 0 0 7.3100 -9.3552 11.4471 H 0 0 0 0 0 0 5.9747 -10.1429 7.5318 H 0 0 0 0 0 0 5.0376 -8.6709 7.7803 H 0 0 0 0 0 0 5.6091 -9.0901 6.1730 H 0 0 0 0 0 0 7.6361 -8.6203 4.9415 H 0 0 0 0 0 0 7.9286 -7.8782 2.6295 H 0 0 0 0 0 0 7.6572 -5.4895 2.0224 H 0 0 0 0 0 0 6.5637 -4.5591 7.4138 H 0 0 0 0 0 0 6.3275 -2.1833 6.7255 H 0 0 0 0 0 0 7.2965 -0.7895 3.5832 H 0 0 0 0 0 0 7.0431 -0.5332 5.2775 H 0 0 0 0 0 0 5.3987 -1.4327 2.3301 H 0 0 0 0 0 0 2.7607 0.8017 3.8161 H 0 0 0 0 0 0 0.5609 1.1388 2.7339 H 0 0 0 0 0 0 3.8261 -2.0905 0.7338 H 0 0 0 0 0 0 -0.6774 -1.9429 -0.6242 H 0 0 0 0 0 0 0.0107 -0.6317 -1.6108 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02712329 > 6_R_9_4_8_7 > 21.8098 > 9.11329e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC02712329-864 $$$$ ZINC02712922 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2584 14.4820 1.9771 C 0 0 0 0 0 0 0.1790 13.9078 0.6268 C 0 0 0 0 0 0 0.2822 12.4987 0.7318 O 0 0 0 0 0 0 0.6544 11.7796 -0.3446 C 0 0 0 0 0 0 0.9185 12.2812 -1.4389 O 0 0 0 0 0 0 0.7145 10.3132 -0.0751 C 0 0 0 0 0 0 1.0886 9.4327 -1.1142 C 0 0 0 0 0 0 1.1535 8.0436 -0.8911 C 0 0 0 0 0 0 0.8404 7.5036 0.3735 C 0 0 0 0 0 0 0.4737 8.3823 1.4204 C 0 0 0 0 0 0 0.4092 9.7716 1.1960 C 0 0 0 0 0 0 0.9430 6.0933 0.5184 N 0 0 0 0 0 0 0.4983 5.2845 1.4964 C 0 0 0 0 0 0 -0.1162 5.6627 2.4903 O 0 0 0 0 0 0 0.7841 3.7915 1.3300 C 0 0 0 0 0 0 1.5256 3.3238 -0.2743 S 0 0 0 0 0 0 1.6282 1.5782 -0.0384 C 0 0 0 0 0 0 1.3144 0.9492 1.0969 N 0 0 0 0 0 0 1.5197 -0.3882 0.8519 N 0 0 0 0 0 0 1.9373 -0.4564 -0.4143 C 0 0 0 0 0 0 2.0378 0.7475 -1.0175 N 0 0 0 0 0 0 2.4520 1.0666 -2.3745 C 0 0 0 0 0 0 2.2462 -1.7529 -1.1034 C 0 0 0 0 0 0 1.3631 -2.0296 -2.2871 C 0 0 0 0 0 0 1.6918 -2.1701 -3.6084 C 0 0 0 0 0 0 0.4977 -2.4148 -4.3380 C 0 0 0 0 0 0 -0.5328 -2.4260 -3.4438 C 0 0 0 0 0 0 -0.0146 -2.1969 -2.1816 N 0 0 0 0 0 0 -0.8063 -2.1406 -0.9648 C 0 0 0 0 0 0 -1.2266 14.0811 2.2781 H 0 0 0 0 0 0 0.4633 14.2407 2.7578 H 0 0 0 0 0 0 -0.3467 15.5673 1.9266 H 0 0 0 0 0 0 1.1415 14.3288 0.3322 H 0 0 0 0 0 0 -0.5449 14.1696 -0.1463 H 0 0 0 0 0 0 1.3285 9.8232 -2.0935 H 0 0 0 0 0 0 1.4424 7.3971 -1.7070 H 0 0 0 0 0 0 0.2419 8.0182 2.4099 H 0 0 0 0 0 0 0.1231 10.4132 2.0170 H 0 0 0 0 0 0 1.3802 5.5962 -0.2439 H 0 0 0 0 0 0 -0.1536 3.2503 1.4619 H 0 0 0 0 0 0 1.4475 3.4814 2.1381 H 0 0 0 0 0 0 1.5856 1.0295 -3.0358 H 0 0 0 0 0 0 2.8929 2.0623 -2.4175 H 0 0 0 0 0 0 3.1955 0.3505 -2.7229 H 0 0 0 0 0 0 3.2915 -1.7389 -1.4112 H 0 0 0 0 0 0 2.1584 -2.5660 -0.3821 H 0 0 0 0 0 0 2.6909 -2.1016 -4.0147 H 0 0 0 0 0 0 0.4032 -2.5697 -5.4034 H 0 0 0 0 0 0 -1.5924 -2.5801 -3.5940 H 0 0 0 0 0 0 -0.9324 -1.1030 -0.6541 H 0 0 0 0 0 0 -1.7903 -2.5787 -1.1332 H 0 0 0 0 0 0 -0.3131 -2.6957 -0.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02712922 > -7.07234 > 0.000112158 > 1 > ZINC02712922-865 $$$$ ZINC02713731 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.6897 -2.2037 -1.0925 C 0 0 0 0 0 0 0.1592 -2.2057 -2.2714 N 0 0 0 0 0 0 -0.2888 -2.4405 -3.5592 C 0 0 0 0 0 0 0.7802 -2.3683 -4.4040 C 0 0 0 0 0 0 1.9264 -2.0783 -3.6164 C 0 0 0 0 0 0 1.5307 -1.9724 -2.3103 C 0 0 0 0 0 0 2.3441 -1.6714 -1.0834 C 0 0 0 0 0 0 1.9425 -0.4007 -0.3941 C 0 0 0 0 0 0 1.4636 -0.3701 0.8517 N 0 0 0 0 0 0 1.1834 0.9525 1.1027 N 0 0 0 0 0 0 1.5191 1.6116 -0.0091 C 0 0 0 0 0 0 2.0130 0.8150 -0.9776 N 0 0 0 0 0 0 2.4738 1.1724 -2.3098 C 0 0 0 0 0 0 1.3441 3.3535 -0.2288 S 0 0 0 0 0 0 0.5062 3.7628 1.3437 C 0 0 0 0 0 0 0.1413 5.2380 1.5139 C 0 0 0 0 0 0 -0.5377 5.5724 2.4811 O 0 0 0 0 0 0 0.5938 6.0810 0.5689 N 0 0 0 0 0 0 0.4308 7.4868 0.4363 C 0 0 0 0 0 0 -0.0275 8.3320 1.4746 C 0 0 0 0 0 0 -0.1479 9.7198 1.2642 C 0 0 0 0 0 0 0.1916 10.2935 0.0161 C 0 0 0 0 0 0 0.6569 9.4467 -1.0142 C 0 0 0 0 0 0 0.7778 8.0592 -0.8051 C 0 0 0 0 0 0 0.0742 11.7592 -0.2388 C 0 0 0 0 0 0 0.3660 12.2878 -1.3132 O 0 0 0 0 0 0 -0.3824 12.4450 0.8245 O 0 0 0 0 0 0 -0.5457 13.8486 0.7253 C 0 0 0 0 0 0 -0.8793 -1.1777 -0.7758 H 0 0 0 0 0 0 -1.6429 -2.6852 -1.3120 H 0 0 0 0 0 0 -0.2080 -2.7461 -0.2788 H 0 0 0 0 0 0 -1.3318 -2.6418 -3.7607 H 0 0 0 0 0 0 0.7424 -2.5120 -5.4746 H 0 0 0 0 0 0 2.9388 -1.9571 -3.9747 H 0 0 0 0 0 0 3.4007 -1.6040 -1.3417 H 0 0 0 0 0 0 2.2619 -2.4978 -0.3768 H 0 0 0 0 0 0 1.6417 1.1038 -3.0114 H 0 0 0 0 0 0 2.8681 2.1883 -2.3202 H 0 0 0 0 0 0 3.2660 0.4972 -2.6314 H 0 0 0 0 0 0 -0.4095 3.1758 1.4243 H 0 0 0 0 0 0 1.1450 3.4732 2.1788 H 0 0 0 0 0 0 1.0908 5.6162 -0.1770 H 0 0 0 0 0 0 -0.2887 7.9431 2.4472 H 0 0 0 0 0 0 -0.5035 10.3350 2.0781 H 0 0 0 0 0 0 0.9245 9.8621 -1.9760 H 0 0 0 0 0 0 1.1362 7.4390 -1.6137 H 0 0 0 0 0 0 0.4048 14.3356 0.5035 H 0 0 0 0 0 0 -1.2584 14.1020 -0.0607 H 0 0 0 0 0 0 -0.9213 14.2467 1.6677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 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 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 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 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02713731 > -8.1407 > 9.07125e-05 > 1 > ZINC02713731-866 $$$$ ZINC02713733 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -0.5378 12.6131 0.8137 C 0 0 0 0 0 0 -0.0041 11.7311 -0.3097 C 0 0 0 0 0 0 0.2974 12.2558 -1.3805 O 0 0 0 0 0 0 0.1233 10.2686 -0.0465 C 0 0 0 0 0 0 0.6002 9.4217 -1.0715 C 0 0 0 0 0 0 0.7317 8.0362 -0.8565 C 0 0 0 0 0 0 0.3845 7.4662 0.3857 C 0 0 0 0 0 0 -0.0841 8.3122 1.4188 C 0 0 0 0 0 0 -0.2157 9.6982 1.2029 C 0 0 0 0 0 0 0.5578 6.0624 0.5252 N 0 0 0 0 0 0 0.1056 5.2202 1.4711 C 0 0 0 0 0 0 -0.5819 5.5547 2.4323 O 0 0 0 0 0 0 0.4815 3.7468 1.3097 C 0 0 0 0 0 0 1.3332 3.3369 -0.2552 S 0 0 0 0 0 0 1.5192 1.5972 -0.0267 C 0 0 0 0 0 0 1.1802 0.9407 1.0857 N 0 0 0 0 0 0 1.4718 -0.3809 0.8427 N 0 0 0 0 0 0 1.9598 -0.4136 -0.3996 C 0 0 0 0 0 0 2.0258 0.8000 -0.9880 N 0 0 0 0 0 0 2.4937 1.1547 -2.3185 C 0 0 0 0 0 0 2.3762 -1.6843 -1.0801 C 0 0 0 0 0 0 1.5737 -1.9974 -2.3110 C 0 0 0 0 0 0 1.9789 -2.1050 -3.6141 C 0 0 0 0 0 0 0.8406 -2.4086 -4.4079 C 0 0 0 0 0 0 -0.2332 -2.4872 -3.5698 C 0 0 0 0 0 0 0.2041 -2.2429 -2.2801 N 0 0 0 0 0 0 -0.6524 -2.2443 -1.1067 C 0 0 0 0 0 0 0.1197 12.5621 1.6810 H 0 0 0 0 0 0 -0.5904 13.6500 0.4827 H 0 0 0 0 0 0 -1.5382 12.2939 1.1040 H 0 0 0 0 0 0 0.8682 9.8356 -2.0340 H 0 0 0 0 0 0 1.0984 7.4159 -1.6614 H 0 0 0 0 0 0 -0.3448 7.9242 2.3919 H 0 0 0 0 0 0 -0.5792 10.3069 2.0172 H 0 0 0 0 0 0 1.0622 5.5978 -0.2160 H 0 0 0 0 0 0 -0.4308 3.1538 1.3862 H 0 0 0 0 0 0 1.1163 3.4649 2.1504 H 0 0 0 0 0 0 1.6676 1.0761 -3.0259 H 0 0 0 0 0 0 2.8801 2.1737 -2.3308 H 0 0 0 0 0 0 3.2937 0.4843 -2.6308 H 0 0 0 0 0 0 3.4340 -1.6098 -1.3314 H 0 0 0 0 0 0 2.2956 -2.5081 -0.3701 H 0 0 0 0 0 0 2.9925 -1.9762 -3.9663 H 0 0 0 0 0 0 0.8111 -2.5571 -5.4781 H 0 0 0 0 0 0 -1.2731 -2.6990 -3.7773 H 0 0 0 0 0 0 -0.8528 -1.2189 -0.7948 H 0 0 0 0 0 0 -1.6000 -2.7347 -1.3307 H 0 0 0 0 0 0 -0.1714 -2.7798 -0.2881 H 0 0 0 0 0 0 1 2 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 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 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 26 1 0 0 0 22 23 2 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 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC02713733 > -3.42113 > 6.81622e-05 > 1 > ZINC02713733-867 $$$$ ZINC02713836 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.8656 -7.5985 3.9347 C 0 0 0 0 0 0 8.3584 -8.5430 2.9548 N 0 0 0 0 0 0 7.6908 -9.7127 3.2716 C 0 0 0 0 0 0 7.3699 -10.3510 2.1094 C 0 0 0 0 0 0 7.8521 -9.5521 1.0386 C 0 0 0 0 0 0 8.4471 -8.4392 1.5692 C 0 0 0 0 0 0 9.1092 -7.2852 0.8705 C 0 0 0 0 0 0 8.4400 -5.9631 1.1110 C 0 0 0 0 0 0 8.9779 -5.0069 1.8724 N 0 0 0 0 0 0 8.0757 -3.9701 1.8512 N 0 0 0 0 0 0 7.0732 -4.3789 1.0703 C 0 0 0 0 0 0 7.2492 -5.6193 0.5743 N 0 0 0 0 0 0 6.3799 -6.3701 -0.3180 C 0 0 0 0 0 0 6.6463 -6.0196 -1.7856 C 0 0 0 0 0 0 5.8016 -6.8173 -2.5944 O 0 0 0 0 0 0 5.9592 -6.5525 -3.9783 C 0 0 0 0 0 0 5.6473 -3.4125 0.6887 S 0 0 0 0 0 0 6.1059 -1.8625 1.5419 C 0 0 0 0 0 0 5.0827 -0.7340 1.4113 C 0 0 0 0 0 0 5.4036 0.4006 1.7545 O 0 0 0 0 0 0 3.8790 -1.0701 0.9148 N 0 0 0 0 0 0 2.7310 -0.2676 0.6693 C 0 0 0 0 0 0 2.5407 1.0249 1.2154 C 0 0 0 0 0 0 1.3691 1.7519 0.9296 C 0 0 0 0 0 0 0.3729 1.2021 0.1028 C 0 0 0 0 0 0 0.5407 -0.1050 -0.4218 C 0 0 0 0 0 0 1.7189 -0.8235 -0.1427 C 0 0 0 0 0 0 -0.4247 -0.6895 -1.2102 O 0 0 0 0 0 0 -1.6972 -0.0543 -1.1491 C 0 0 0 0 0 0 -1.5185 1.4671 -1.2707 C 0 0 0 0 0 0 -0.7532 1.9444 -0.1700 O 0 0 0 0 0 0 8.1908 -6.7451 4.0078 H 0 0 0 0 0 0 8.9385 -8.0727 4.9137 H 0 0 0 0 0 0 9.8570 -7.2487 3.6468 H 0 0 0 0 0 0 7.5053 -9.9899 4.3001 H 0 0 0 0 0 0 6.8466 -11.2939 2.0368 H 0 0 0 0 0 0 7.7652 -9.7720 -0.0162 H 0 0 0 0 0 0 9.1377 -7.4681 -0.2035 H 0 0 0 0 0 0 10.1503 -7.2146 1.1867 H 0 0 0 0 0 0 6.5214 -7.4363 -0.1535 H 0 0 0 0 0 0 5.3408 -6.1634 -0.0608 H 0 0 0 0 0 0 6.4494 -4.9611 -1.9647 H 0 0 0 0 0 0 7.6909 -6.2099 -2.0374 H 0 0 0 0 0 0 5.2891 -7.1926 -4.5524 H 0 0 0 0 0 0 5.7149 -5.5155 -4.2131 H 0 0 0 0 0 0 6.9796 -6.7550 -4.3066 H 0 0 0 0 0 0 7.0587 -1.5062 1.1484 H 0 0 0 0 0 0 6.2544 -2.0641 2.6033 H 0 0 0 0 0 0 3.8180 -2.0377 0.6315 H 0 0 0 0 0 0 3.2763 1.4827 1.8592 H 0 0 0 0 0 0 1.2368 2.7408 1.3425 H 0 0 0 0 0 0 1.8324 -1.8127 -0.5604 H 0 0 0 0 0 0 -2.3189 -0.4303 -1.9617 H 0 0 0 0 0 0 -2.1959 -0.3126 -0.2138 H 0 0 0 0 0 0 -1.0227 1.7263 -2.2073 H 0 0 0 0 0 0 -2.4880 1.9655 -1.2692 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02713836 > -2.20275 > 0.000140891 > 1 > ZINC02713836-868 $$$$ ZINC02720119 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.4418 1.3058 1.7723 C 0 0 0 0 0 0 -6.7176 2.5174 0.9773 N 0 0 0 0 0 0 -7.9047 3.1680 1.1581 C 0 0 0 0 0 0 -8.7976 2.8431 1.9435 O 0 0 0 0 0 0 -8.0568 4.3443 0.3109 C 0 0 0 0 0 0 -7.1123 4.7484 -0.5652 C 0 0 0 0 0 0 -7.5920 5.9267 -1.2228 C 0 0 0 0 0 0 -7.1009 6.8065 -2.2128 C 0 0 0 0 0 0 -7.8646 7.9114 -2.6445 C 0 0 0 0 0 0 -9.1375 8.1577 -2.0924 C 0 0 0 0 0 0 -9.6547 7.2985 -1.1039 C 0 0 0 0 0 0 -8.8912 6.1983 -0.6760 C 0 0 0 0 0 0 -9.1356 5.2024 0.2611 N 0 0 0 0 0 0 -9.9503 5.0710 0.8423 H 0 0 0 0 0 0 -5.9087 4.0507 -0.7148 N 0 0 0 0 0 0 -5.7364 2.9877 0.0295 C 0 0 0 0 0 0 -4.2233 1.9606 -0.0292 S 0 0 0 0 0 0 -3.2646 2.8244 -1.3142 C 0 0 0 0 0 0 -1.8931 2.2105 -1.5871 C 0 0 0 0 0 0 -1.4481 2.2356 -2.7316 O 0 0 0 0 0 0 -1.2500 1.6908 -0.5281 N 0 0 0 0 0 0 0.0110 1.0469 -0.4317 C 0 0 0 0 0 0 0.9434 0.9512 -1.4908 C 0 0 0 0 0 0 2.1727 0.2955 -1.2977 C 0 0 0 0 0 0 2.4915 -0.2726 -0.0418 C 0 0 0 0 0 0 1.5596 -0.1682 1.0088 C 0 0 0 0 0 0 0.3175 0.4892 0.8285 C 0 0 0 0 0 0 -0.6349 0.6258 1.8209 O 0 0 0 0 0 0 -0.3606 0.0604 3.0949 C 0 0 0 0 0 0 3.6697 -0.9312 0.2347 O 0 0 0 0 0 0 4.6272 -1.0578 -0.8067 C 0 0 0 0 0 0 -5.5571 1.4420 2.3953 H 0 0 0 0 0 0 -7.2514 1.0344 2.4515 H 0 0 0 0 0 0 -6.2894 0.4417 1.1245 H 0 0 0 0 0 0 -6.1266 6.6190 -2.6375 H 0 0 0 0 0 0 -7.4712 8.5729 -3.4039 H 0 0 0 0 0 0 -9.7165 9.0065 -2.4291 H 0 0 0 0 0 0 -10.6295 7.4852 -0.6802 H 0 0 0 0 0 0 -3.1232 3.8655 -1.0231 H 0 0 0 0 0 0 -3.8400 2.8283 -2.2409 H 0 0 0 0 0 0 -1.7559 1.7087 0.3459 H 0 0 0 0 0 0 0.7442 1.3740 -2.4631 H 0 0 0 0 0 0 2.8537 0.2446 -2.1332 H 0 0 0 0 0 0 1.8306 -0.6085 1.9554 H 0 0 0 0 0 0 -0.2223 -1.0198 3.0309 H 0 0 0 0 0 0 0.5220 0.5120 3.5502 H 0 0 0 0 0 0 -1.2042 0.2448 3.7600 H 0 0 0 0 0 0 4.9735 -0.0822 -1.1507 H 0 0 0 0 0 0 5.4947 -1.6020 -0.4336 H 0 0 0 0 0 0 4.2255 -1.6183 -1.6519 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 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02720119 > -6.07514 > 0.00014301 > 1 > ZINC02720119-869 $$$$ ZINC02720747 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.8034 10.6596 3.4938 C 0 0 0 0 0 0 3.8484 9.5661 3.2576 C 0 0 0 0 0 0 3.2207 8.4424 2.6638 O 0 0 0 0 0 0 3.9582 7.3626 2.3680 C 0 0 0 0 0 0 5.1672 7.2519 2.5752 O 0 0 0 0 0 0 3.1199 6.2535 1.7380 C 0 0 0 0 0 0 4.1154 4.8199 1.2290 S 0 0 0 0 0 0 2.8103 3.7191 0.5766 C 0 0 0 0 0 0 1.5396 4.0386 0.5758 N 0 0 0 0 0 0 0.6434 3.0866 0.0800 C 0 0 0 0 0 0 -0.7823 3.1293 -0.0496 C 0 0 0 0 0 0 -1.7989 4.0671 0.2372 C 0 0 0 0 0 0 -3.1531 3.7719 -0.0261 C 0 0 0 0 0 0 -3.5169 2.5294 -0.5826 C 0 0 0 0 0 0 -2.5264 1.5735 -0.8790 C 0 0 0 0 0 0 -1.1779 1.8707 -0.6154 C 0 0 0 0 0 0 -0.0098 1.1416 -0.7981 N 0 0 0 0 0 0 0.1001 0.2121 -1.1771 H 0 0 0 0 0 0 1.0695 1.8894 -0.3744 C 0 0 0 0 0 0 2.4746 1.4995 -0.3956 C 0 0 0 0 0 0 2.7996 0.3863 -0.8177 O 0 0 0 0 0 0 3.3211 2.4625 0.0826 N 0 0 0 0 0 0 4.7199 2.1852 0.0321 C 0 0 0 0 0 0 5.3229 1.3894 1.0303 C 0 0 0 0 0 0 6.7041 1.1276 0.9774 C 0 0 0 0 0 0 7.4877 1.6550 -0.0675 C 0 0 0 0 0 0 6.8941 2.4517 -1.0781 C 0 0 0 0 0 0 5.5099 2.7070 -1.0176 C 0 0 0 0 0 0 7.5825 3.0065 -2.1346 O 0 0 0 0 0 0 8.9797 2.7692 -2.2211 C 0 0 0 0 0 0 2.0126 10.3096 4.1576 H 0 0 0 0 0 0 3.2590 11.5381 3.9508 H 0 0 0 0 0 0 2.3431 10.9713 2.5560 H 0 0 0 0 0 0 4.3107 9.2764 4.2026 H 0 0 0 0 0 0 4.6403 9.9366 2.6049 H 0 0 0 0 0 0 2.5954 6.6525 0.8700 H 0 0 0 0 0 0 2.3663 5.9307 2.4560 H 0 0 0 0 0 0 -1.5224 5.0194 0.6630 H 0 0 0 0 0 0 -3.9169 4.5031 0.2000 H 0 0 0 0 0 0 -4.5569 2.3109 -0.7816 H 0 0 0 0 0 0 -2.8028 0.6212 -1.3052 H 0 0 0 0 0 0 4.7313 0.9769 1.8352 H 0 0 0 0 0 0 7.1654 0.5183 1.7408 H 0 0 0 0 0 0 8.5432 1.4312 -0.0717 H 0 0 0 0 0 0 5.0571 3.3134 -1.7885 H 0 0 0 0 0 0 9.1977 1.7052 -2.3221 H 0 0 0 0 0 0 9.3757 3.2717 -3.1035 H 0 0 0 0 0 0 9.5059 3.1662 -1.3520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 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 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 > ZINC02720747 > 27.465 > 0.000139516 > 1 > ZINC02720747-870 $$$$ ZINC02721984 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -12.3754 2.1774 -2.0049 C 0 0 0 0 0 0 -11.1160 3.0227 -1.7844 C 0 0 0 0 0 0 -11.1870 3.7133 -0.4878 N 0 0 0 0 0 0 -11.6617 5.1075 -0.4847 C 0 0 0 0 0 0 -10.6112 6.0831 -1.0389 C 0 0 0 0 0 0 -10.4425 3.0173 0.9176 S 0 0 0 0 0 0 -10.4243 1.5598 0.7226 O 0 0 0 0 0 0 -11.0857 3.6117 2.0988 O 0 0 0 0 0 0 -8.7557 3.6155 0.8219 C 0 0 0 0 0 0 -8.3596 4.7258 1.5918 C 0 0 0 0 0 0 -7.0350 5.1999 1.5022 C 0 0 0 0 0 0 -6.0987 4.5571 0.6605 C 0 0 0 0 0 0 -6.5105 3.4427 -0.1119 C 0 0 0 0 0 0 -7.8358 2.9696 -0.0258 C 0 0 0 0 0 0 -4.6970 5.0901 0.5656 C 0 0 0 0 0 0 -4.4796 6.2935 0.6781 O 0 0 0 0 0 0 -3.7541 4.1511 0.4098 N 0 0 0 0 0 0 -2.3640 4.3327 0.1853 C 0 0 0 0 0 0 -1.4838 5.3030 0.7931 C 0 0 0 0 0 0 -1.5978 6.3545 1.7352 C 0 0 0 0 0 0 -0.4816 7.1299 2.1126 C 0 0 0 0 0 0 0.7861 6.8690 1.5600 C 0 0 0 0 0 0 0.9399 5.8232 0.6320 C 0 0 0 0 0 0 -0.1785 5.0543 0.2643 C 0 0 0 0 0 0 -0.3084 3.9742 -0.5875 N 0 0 0 0 0 0 0.4216 3.5300 -1.1239 H 0 0 0 0 0 0 -1.6155 3.5154 -0.6254 C 0 0 0 0 0 0 -1.9665 2.3537 -1.4464 C 0 0 0 0 0 0 -3.1089 1.8936 -1.4866 O 0 0 0 0 0 0 -0.9139 1.8606 -2.1286 O 0 0 0 0 0 0 -1.1012 0.7337 -2.9671 C 0 0 0 0 0 0 0.2315 0.3695 -3.6270 C 0 0 0 0 0 0 -12.4876 1.4297 -1.2185 H 0 0 0 0 0 0 -13.2733 2.7957 -2.0076 H 0 0 0 0 0 0 -12.3298 1.6505 -2.9580 H 0 0 0 0 0 0 -11.0014 3.7392 -2.5970 H 0 0 0 0 0 0 -10.2344 2.3818 -1.8080 H 0 0 0 0 0 0 -12.5786 5.1725 -1.0714 H 0 0 0 0 0 0 -11.9356 5.3953 0.5313 H 0 0 0 0 0 0 -10.9891 7.1053 -1.0083 H 0 0 0 0 0 0 -9.6924 6.0624 -0.4553 H 0 0 0 0 0 0 -10.3534 5.8656 -2.0747 H 0 0 0 0 0 0 -9.0761 5.2120 2.2382 H 0 0 0 0 0 0 -6.7332 6.0607 2.0835 H 0 0 0 0 0 0 -5.8220 2.9482 -0.7833 H 0 0 0 0 0 0 -8.1561 2.1157 -0.6047 H 0 0 0 0 0 0 -4.1059 3.2157 0.2739 H 0 0 0 0 0 0 -2.5604 6.5733 2.1705 H 0 0 0 0 0 0 -0.6033 7.9315 2.8281 H 0 0 0 0 0 0 1.6373 7.4684 1.8520 H 0 0 0 0 0 0 1.9119 5.6140 0.2127 H 0 0 0 0 0 0 -1.4730 -0.1076 -2.3801 H 0 0 0 0 0 0 -1.8494 0.9587 -3.7288 H 0 0 0 0 0 0 0.6092 1.1945 -4.2315 H 0 0 0 0 0 0 0.9865 0.1252 -2.8794 H 0 0 0 0 0 0 0.1162 -0.4962 -4.2793 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 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 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02721984 > 2.79604 > 6.88121e-05 > 1 > ZINC02721984-871 $$$$ ZINC02721987 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.3192 0.2993 -3.5017 C 0 0 0 0 0 0 -1.0358 0.6305 -2.8704 C 0 0 0 0 0 0 -0.9103 1.8035 -2.0854 O 0 0 0 0 0 0 -1.9918 2.2776 -1.4356 C 0 0 0 0 0 0 -3.1107 1.7623 -1.4627 O 0 0 0 0 0 0 -1.7043 3.4922 -0.6681 C 0 0 0 0 0 0 -2.4986 4.3095 0.0976 C 0 0 0 0 0 0 -1.6724 5.3508 0.6622 C 0 0 0 0 0 0 -1.8460 6.4407 1.5499 C 0 0 0 0 0 0 -0.7723 7.2873 1.8962 C 0 0 0 0 0 0 0.5117 7.0614 1.3663 C 0 0 0 0 0 0 0.7247 5.9800 0.4926 C 0 0 0 0 0 0 -0.3517 5.1404 0.1555 C 0 0 0 0 0 0 -0.4213 4.0151 -0.6433 N 0 0 0 0 0 0 0.3342 3.5815 -1.1524 H 0 0 0 0 0 0 -3.8813 4.0735 0.3174 N 0 0 0 0 0 0 -4.8693 4.9730 0.4170 C 0 0 0 0 0 0 -4.7105 6.1893 0.4764 O 0 0 0 0 0 0 -6.2454 4.3791 0.5234 C 0 0 0 0 0 0 -6.5949 3.2111 -0.1988 C 0 0 0 0 0 0 -7.8974 2.6800 -0.1032 C 0 0 0 0 0 0 -8.8572 3.3211 0.7036 C 0 0 0 0 0 0 -8.5230 4.4842 1.4227 C 0 0 0 0 0 0 -7.2211 5.0156 1.3242 C 0 0 0 0 0 0 -10.5179 2.6525 0.8108 S 0 0 0 0 0 0 -10.4777 1.2344 0.4245 O 0 0 0 0 0 0 -11.1140 3.0772 2.0858 O 0 0 0 0 0 0 -11.3556 3.4924 -0.4439 N 0 0 0 0 0 0 -11.7266 4.9012 -0.2885 C 0 0 0 0 0 0 -11.4766 5.5291 -1.6616 C 0 0 0 0 0 0 -11.6570 4.3626 -2.6294 C 0 0 0 0 0 0 -11.1145 3.1635 -1.8500 C 0 0 0 0 0 0 0.2514 -0.6009 -4.1128 H 0 0 0 0 0 0 0.6635 1.1117 -4.1422 H 0 0 0 0 0 0 1.0774 0.1270 -2.7375 H 0 0 0 0 0 0 -1.3732 -0.1988 -2.2467 H 0 0 0 0 0 0 -1.7861 0.7831 -3.6478 H 0 0 0 0 0 0 -2.8221 6.6334 1.9672 H 0 0 0 0 0 0 -0.9393 8.1163 2.5701 H 0 0 0 0 0 0 1.3302 7.7152 1.6343 H 0 0 0 0 0 0 1.7096 5.7980 0.0910 H 0 0 0 0 0 0 -4.1871 3.1169 0.2231 H 0 0 0 0 0 0 -5.8761 2.7191 -0.8396 H 0 0 0 0 0 0 -8.1708 1.7873 -0.6475 H 0 0 0 0 0 0 -9.2677 4.9615 2.0431 H 0 0 0 0 0 0 -6.9663 5.9152 1.8682 H 0 0 0 0 0 0 -12.7794 4.9561 -0.0084 H 0 0 0 0 0 0 -11.1462 5.3848 0.4978 H 0 0 0 0 0 0 -10.4521 5.9003 -1.7162 H 0 0 0 0 0 0 -12.1471 6.3630 -1.8720 H 0 0 0 0 0 0 -11.1461 4.5154 -3.5805 H 0 0 0 0 0 0 -12.7179 4.2158 -2.8377 H 0 0 0 0 0 0 -10.0435 3.0480 -2.0186 H 0 0 0 0 0 0 -11.6033 2.2249 -2.1155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02721987 > 13.4695 > 4.58467e-05 > 1 > ZINC02721987-872 $$$$ ZINC02722842 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -6.7521 -14.0983 1.1880 C 0 0 0 0 0 0 -6.2881 -13.5166 -0.0203 O 0 0 0 0 0 0 -5.5029 -12.3842 0.0526 C 0 0 0 0 0 0 -5.1144 -11.7774 1.2732 C 0 0 0 0 0 0 -4.3111 -10.6229 1.2759 C 0 0 0 0 0 0 -3.8828 -10.0585 0.0601 C 0 0 0 0 0 0 -4.2668 -10.6544 -1.1577 C 0 0 0 0 0 0 -5.0773 -11.8177 -1.1716 C 0 0 0 0 0 0 -5.4868 -12.4483 -2.3287 O 0 0 0 0 0 0 -5.1223 -11.8793 -3.5766 C 0 0 0 0 0 0 -3.0182 -8.8124 0.0600 C 0 0 0 0 0 0 -3.8554 -7.5296 -0.0386 C 0 0 0 0 0 0 -3.0023 -6.3486 -0.0383 N 0 0 0 0 0 0 -3.4632 -5.0977 -0.1583 C 0 0 0 0 0 0 -4.6607 -4.8471 -0.2646 O 0 0 0 0 0 0 -2.4747 -4.0000 -0.1160 C 0 0 0 0 0 0 -2.6683 -2.6494 0.0253 C 0 0 0 0 0 0 -1.4451 -1.9182 0.0009 C 0 0 0 0 0 0 -0.3357 -2.6942 -0.1637 C 0 0 0 0 0 0 -0.7704 -4.3773 -0.2989 S 0 0 0 0 0 0 0.9710 -2.2790 -0.2276 N 0 0 0 0 0 0 1.1382 -0.9880 -0.1176 C 0 0 0 0 0 0 2.4688 -0.4027 -0.1688 C 0 0 0 0 0 0 2.6772 0.9238 -0.0581 C 0 0 0 0 0 0 1.5742 1.8358 0.1186 C 0 0 0 0 0 0 0.3280 1.3406 0.1715 C 0 0 0 0 0 0 0.0574 -0.0453 0.0602 N 0 0 0 0 0 0 -1.2457 -0.4564 0.1268 C 0 0 0 0 0 0 -2.2118 0.2968 0.2802 O 0 0 0 0 0 0 -5.9234 -14.4329 1.8133 H 0 0 0 0 0 0 -7.3757 -13.4032 1.7516 H 0 0 0 0 0 0 -7.3612 -14.9714 0.9545 H 0 0 0 0 0 0 -5.4216 -12.1797 2.2256 H 0 0 0 0 0 0 -4.0284 -10.1737 2.2172 H 0 0 0 0 0 0 -3.9290 -10.2005 -2.0761 H 0 0 0 0 0 0 -4.0395 -11.8655 -3.7072 H 0 0 0 0 0 0 -5.5430 -12.4817 -4.3815 H 0 0 0 0 0 0 -5.5146 -10.8670 -3.6835 H 0 0 0 0 0 0 -2.3173 -8.8702 -0.7740 H 0 0 0 0 0 0 -2.4149 -8.7996 0.9688 H 0 0 0 0 0 0 -4.5540 -7.4691 0.7980 H 0 0 0 0 0 0 -4.4562 -7.5411 -0.9502 H 0 0 0 0 0 0 -2.0073 -6.4730 0.0615 H 0 0 0 0 0 0 -3.6315 -2.1729 0.1425 H 0 0 0 0 0 0 3.3352 -1.0340 -0.2996 H 0 0 0 0 0 0 3.6853 1.3110 -0.1024 H 0 0 0 0 0 0 1.7472 2.9001 0.2066 H 0 0 0 0 0 0 -0.5324 1.9842 0.3024 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 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 44 1 0 0 0 18 28 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC02722842 > 34.1008 > 7.57683e-05 > 1 > ZINC02722842-873 $$$$ ZINC02727949 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 2.0733 -1.7005 -2.1663 C 0 0 0 0 0 0 2.8580 -0.6465 -1.3628 C 0 0 0 0 0 0 4.2913 -0.5196 -1.9040 C 0 0 0 0 0 0 2.1554 0.7314 -1.3372 C 0 0 0 0 0 0 0.8209 0.7340 -0.5829 C 0 0 0 0 0 0 0.7715 0.2987 0.5656 O 0 0 0 0 0 0 -0.2324 1.2542 -1.2357 N 0 0 0 0 0 0 -1.5717 1.3614 -0.7797 C 0 0 0 0 0 0 -2.3464 2.4421 -1.2553 C 0 0 0 0 0 0 -3.6815 2.5991 -0.8334 C 0 0 0 0 0 0 -4.2486 1.6632 0.0527 C 0 0 0 0 0 0 -3.4986 0.5610 0.5038 C 0 0 0 0 0 0 -2.1610 0.4104 0.0894 C 0 0 0 0 0 0 -5.9267 1.9005 0.6433 S 0 0 0 0 0 0 -6.6271 2.8065 -0.2830 O 0 0 0 0 0 0 -6.5002 0.5859 0.9769 O 0 0 0 0 0 0 -5.7452 2.7622 2.1448 N 0 0 0 0 0 0 -4.4746 3.1156 2.5559 C 0 0 0 0 0 0 -3.8104 2.2324 3.2977 N 0 0 0 0 0 0 -2.5553 2.5430 3.6530 C 0 0 0 0 0 0 -1.9534 3.7362 3.2446 C 0 0 0 0 0 0 -2.7309 4.5838 2.4520 C 0 0 0 0 0 0 -3.9818 4.2622 2.0921 N 0 0 0 0 0 0 -6.8599 3.1117 3.0046 C 0 0 0 0 0 0 -6.6806 3.7196 4.0654 O 0 0 0 0 0 0 -8.2768 2.6921 2.5645 C 0 0 0 0 0 0 -9.4370 3.2960 3.3951 C 0 0 0 0 0 0 -9.6162 4.8077 3.1570 C 0 0 0 0 0 0 -10.7545 2.5562 3.1090 C 0 0 0 0 0 0 1.9453 -1.3983 -3.2061 H 0 0 0 0 0 0 2.5913 -2.6603 -2.1628 H 0 0 0 0 0 0 1.0827 -1.8733 -1.7439 H 0 0 0 0 0 0 2.9338 -1.0065 -0.3346 H 0 0 0 0 0 0 4.8787 0.1789 -1.3068 H 0 0 0 0 0 0 4.8080 -1.4798 -1.8789 H 0 0 0 0 0 0 4.3002 -0.1654 -2.9354 H 0 0 0 0 0 0 2.0181 1.0968 -2.3554 H 0 0 0 0 0 0 2.7978 1.4568 -0.8365 H 0 0 0 0 0 0 -0.0321 1.6685 -2.1316 H 0 0 0 0 0 0 -1.9200 3.1720 -1.9280 H 0 0 0 0 0 0 -4.2701 3.4409 -1.1696 H 0 0 0 0 0 0 -3.9464 -0.1491 1.1846 H 0 0 0 0 0 0 -1.5983 -0.4388 0.4507 H 0 0 0 0 0 0 -2.0239 1.8269 4.2622 H 0 0 0 0 0 0 -0.9412 3.9857 3.5263 H 0 0 0 0 0 0 -2.3404 5.5221 2.0870 H 0 0 0 0 0 0 -8.4278 2.9469 1.5165 H 0 0 0 0 0 0 -8.3159 1.6046 2.6307 H 0 0 0 0 0 0 -9.2122 3.1505 4.4535 H 0 0 0 0 0 0 -9.8400 5.0232 2.1116 H 0 0 0 0 0 0 -10.4341 5.2053 3.7588 H 0 0 0 0 0 0 -8.7209 5.3688 3.4265 H 0 0 0 0 0 0 -10.6676 1.4920 3.3312 H 0 0 0 0 0 0 -11.5686 2.9491 3.7191 H 0 0 0 0 0 0 -11.0471 2.6535 2.0627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02727949 > -83.5477 > 0.000116938 > 1 > ZINC02727949-874 $$$$ ZINC02729365 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.7867 1.7694 -0.5822 C 0 0 0 0 0 0 -0.0398 2.1602 0.6419 C 0 0 0 0 0 0 -0.6601 3.3252 0.8930 C 0 0 0 0 0 0 -1.3207 3.2993 2.2490 C 0 0 2 0 0 0 -0.8510 4.0431 2.8953 H 0 0 0 0 0 0 -0.9191 1.8958 2.6932 C 0 0 0 0 0 0 -1.2768 1.4408 3.7802 O 0 0 0 0 0 0 -0.1952 1.2853 1.7262 N 0 0 0 0 0 0 0.3465 -0.0869 1.7116 C 0 0 0 0 0 0 -0.0020 -0.9945 2.8828 C 0 0 0 0 0 0 0.8777 -1.0925 3.9936 C 0 0 0 0 0 0 0.5577 -1.9159 5.0972 C 0 0 0 0 0 0 -0.6519 -2.6265 5.0551 C 0 0 0 0 0 0 -1.5080 -2.5354 3.9775 C 0 0 0 0 0 0 -1.2142 -1.7275 2.8682 C 0 0 0 0 0 0 -2.5966 -3.3159 4.1937 O 0 0 0 0 0 0 -2.4016 -3.9048 5.4541 C 0 0 0 0 0 0 -1.1756 -3.4674 5.9823 O 0 0 0 0 0 0 -2.8669 3.4389 2.2230 C 0 0 0 0 0 0 -3.4211 3.9884 3.5384 C 0 0 0 0 0 0 -3.8856 5.1249 3.5602 O 0 0 0 0 0 0 -3.3552 3.1666 4.5994 N 0 0 0 0 0 0 -3.7850 3.3753 5.9356 C 0 0 0 0 0 0 -3.2430 2.5241 6.9224 C 0 0 0 0 0 0 -3.6312 2.6562 8.2698 C 0 0 0 0 0 0 -4.5706 3.6357 8.6396 C 0 0 0 0 0 0 -5.1247 4.4810 7.6614 C 0 0 0 0 0 0 -4.7388 4.3518 6.3127 C 0 0 0 0 0 0 -4.9437 3.7612 9.9343 F 0 0 0 0 0 0 -0.6538 4.5313 0.0307 C 0 0 0 0 0 0 -0.2253 4.5583 -1.1227 O 0 0 0 0 0 0 -1.1764 5.5963 0.6561 O 0 0 0 0 0 0 -1.2723 6.8320 -0.0304 C 0 0 0 0 0 0 1.5700 2.5094 -0.7509 H 0 0 0 0 0 0 0.1505 1.7580 -1.4681 H 0 0 0 0 0 0 1.2749 0.7995 -0.5150 H 0 0 0 0 0 0 0.0062 -0.5843 0.8025 H 0 0 0 0 0 0 1.4331 -0.0261 1.6425 H 0 0 0 0 0 0 1.7982 -0.5273 4.0090 H 0 0 0 0 0 0 1.2160 -1.9945 5.9494 H 0 0 0 0 0 0 -1.9038 -1.6664 2.0397 H 0 0 0 0 0 0 -2.3899 -4.9907 5.3531 H 0 0 0 0 0 0 -3.2122 -3.6133 6.1231 H 0 0 0 0 0 0 -3.1802 4.1177 1.4300 H 0 0 0 0 0 0 -3.3560 2.4892 1.9993 H 0 0 0 0 0 0 -2.8214 2.3160 4.4420 H 0 0 0 0 0 0 -2.5203 1.7662 6.6537 H 0 0 0 0 0 0 -3.2107 2.0070 9.0230 H 0 0 0 0 0 0 -5.8495 5.2283 7.9476 H 0 0 0 0 0 0 -5.1919 5.0081 5.5850 H 0 0 0 0 0 0 -0.2859 7.1874 -0.3312 H 0 0 0 0 0 0 -1.8938 6.7341 -0.9215 H 0 0 0 0 0 0 -1.7228 7.5829 0.6185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 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 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 M END > ZINC02729365 > 4_R_6_3_19_5 > 9.97489 > 5.79165e-05 > 1 > 4_R_6_3_19_5 > 4_R_6_3_19_5 > ZINC02729365-875 $$$$ ZINC02730106 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 3.3168 9.5742 -12.2482 C 0 0 0 0 0 0 3.5291 8.2982 -11.4839 C 0 0 0 0 0 0 2.7453 7.1123 -11.4319 C 0 0 0 0 0 0 3.3945 6.2561 -10.5810 C 0 0 0 0 0 0 4.5082 6.9577 -10.1259 N 0 0 0 0 0 0 4.5961 8.1822 -10.7107 N 0 0 0 0 0 0 5.5523 6.5236 -9.1840 C 0 0 1 0 0 0 6.0373 5.6643 -9.6475 H 0 0 0 0 0 0 6.6455 7.5828 -8.9356 C 0 0 0 0 0 0 4.9692 6.0519 -7.8832 C 0 0 0 0 0 0 3.9637 6.6707 -7.2493 N 0 0 0 0 0 0 3.6143 6.0356 -6.0678 N 0 0 0 0 0 0 4.3849 4.9727 -5.8200 C 0 0 0 0 0 0 5.6090 4.6485 -7.0348 S 0 0 0 0 0 0 4.2745 4.1436 -4.7146 N 0 0 0 0 0 0 3.4796 4.0849 -3.6437 C 0 0 0 0 0 0 2.4194 4.9793 -3.3408 C 0 0 0 0 0 0 1.9353 4.4923 -2.1600 C 0 0 0 0 0 0 2.6830 3.3754 -1.8329 N 0 0 0 0 0 0 3.6482 3.1345 -2.7487 N 0 0 0 0 0 0 2.5868 2.5210 -0.6609 C 0 0 0 0 0 0 1.1553 2.3877 -0.1675 C 0 0 0 0 0 0 0.2278 1.6132 -0.8962 C 0 0 0 0 0 0 -1.1020 1.4944 -0.4482 C 0 0 0 0 0 0 -1.5092 2.1482 0.7308 C 0 0 0 0 0 0 -0.5861 2.9209 1.4617 C 0 0 0 0 0 0 0.7440 3.0408 1.0142 C 0 0 0 0 0 0 3.0760 4.8562 -10.1448 C 0 0 0 0 0 0 1.4849 6.8662 -12.1555 N 0 3 0 0 0 0 0.8585 5.8431 -11.9026 O 0 0 0 0 0 0 1.1217 7.6961 -12.9814 O 0 5 0 0 0 0 2.3538 10.0209 -12.0011 H 0 0 0 0 0 0 4.0889 10.3109 -12.0241 H 0 0 0 0 0 0 3.3341 9.3930 -13.3227 H 0 0 0 0 0 0 6.2258 8.4733 -8.4657 H 0 0 0 0 0 0 7.4242 7.1970 -8.2782 H 0 0 0 0 0 0 7.1228 7.8890 -9.8667 H 0 0 0 0 0 0 4.9517 3.3999 -4.6959 H 0 0 0 0 0 0 2.0699 5.8389 -3.8933 H 0 0 0 0 0 0 1.1268 4.8387 -1.5328 H 0 0 0 0 0 0 3.2269 2.9331 0.1198 H 0 0 0 0 0 0 2.9763 1.5315 -0.9051 H 0 0 0 0 0 0 0.5349 1.1132 -1.8042 H 0 0 0 0 0 0 -1.8100 0.9020 -1.0098 H 0 0 0 0 0 0 -2.5295 2.0565 1.0744 H 0 0 0 0 0 0 -0.8991 3.4214 2.3667 H 0 0 0 0 0 0 1.4445 3.6367 1.5817 H 0 0 0 0 0 0 3.9717 4.3036 -9.8652 H 0 0 0 0 0 0 2.4013 4.8665 -9.2880 H 0 0 0 0 0 0 2.5974 4.2903 -10.9433 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 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 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 35 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 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 38 1 0 0 0 16 20 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 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02730106 > 7_S_5_10_9_8 > -18.5168 > 9.19056e-05 > 1 > 7_S_5_10_9_8 > 7_S_5_10_9_8 > ZINC02730106-876 $$$$ ZINC02734795 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.5707 -7.6445 0.7315 C 0 0 0 0 0 0 1.9924 -6.9636 -0.5848 C 0 0 1 0 0 0 2.0818 -7.6966 -1.3866 H 0 0 0 0 0 0 0.9189 -5.9705 -1.0590 C 0 0 0 0 0 0 -0.2618 -6.3142 -1.0953 O 0 0 0 0 0 0 1.3658 -4.7513 -1.4028 N 0 0 0 0 0 0 0.6451 -3.6202 -1.8665 C 0 0 0 0 0 0 -0.6188 -3.7112 -2.5007 C 0 0 0 0 0 0 -1.2734 -2.5466 -2.9478 C 0 0 0 0 0 0 -0.6735 -1.2885 -2.7568 C 0 0 0 0 0 0 0.5973 -1.1900 -2.1591 C 0 0 0 0 0 0 1.2541 -2.3549 -1.7154 C 0 0 0 0 0 0 -1.5193 0.1907 -3.3142 S 0 0 0 0 0 0 -2.3400 -0.1644 -4.4813 O 0 0 0 0 0 0 -0.5371 1.2825 -3.3920 O 0 0 0 0 0 0 -2.6078 0.5708 -2.0157 N 0 0 0 0 0 0 -2.1912 1.4283 -0.8954 C 0 0 0 0 0 0 -1.3534 0.6922 0.1650 C 0 0 0 0 0 0 -1.8797 -0.6778 0.6367 C 0 0 0 0 0 0 -3.4044 -0.8676 0.5652 C 0 0 0 0 0 0 -3.8878 -1.2539 -0.8444 C 0 0 0 0 0 0 -3.9077 -0.1086 -1.8732 C 0 0 0 0 0 0 3.2219 -6.2529 -0.3985 O 0 0 0 0 0 0 4.4206 -6.9355 -0.3980 C 0 0 0 0 0 0 5.5808 -6.1669 -0.1724 C 0 0 0 0 0 0 6.8548 -6.7666 -0.1576 C 0 0 0 0 0 0 6.9822 -8.1514 -0.3703 C 0 0 0 0 0 0 5.8334 -8.9317 -0.5966 C 0 0 0 0 0 0 4.5594 -8.3306 -0.6114 C 0 0 0 0 0 0 0.6390 -8.1976 0.6066 H 0 0 0 0 0 0 2.3225 -8.3482 1.0854 H 0 0 0 0 0 0 1.4138 -6.9073 1.5194 H 0 0 0 0 0 0 2.3545 -4.6346 -1.2296 H 0 0 0 0 0 0 -1.1004 -4.6644 -2.6620 H 0 0 0 0 0 0 -2.2363 -2.6081 -3.4335 H 0 0 0 0 0 0 1.0575 -0.2197 -2.0426 H 0 0 0 0 0 0 2.2258 -2.2646 -1.2517 H 0 0 0 0 0 0 -3.0743 1.8666 -0.4296 H 0 0 0 0 0 0 -1.6246 2.2744 -1.2873 H 0 0 0 0 0 0 -1.2787 1.3504 1.0315 H 0 0 0 0 0 0 -0.3292 0.5792 -0.1884 H 0 0 0 0 0 0 -1.3969 -1.4705 0.0648 H 0 0 0 0 0 0 -1.5486 -0.8319 1.6644 H 0 0 0 0 0 0 -3.6716 -1.6821 1.2397 H 0 0 0 0 0 0 -3.9321 0.0108 0.9382 H 0 0 0 0 0 0 -4.9045 -1.6402 -0.7629 H 0 0 0 0 0 0 -3.2991 -2.0899 -1.2177 H 0 0 0 0 0 0 -4.6627 0.6273 -1.5946 H 0 0 0 0 0 0 -4.2236 -0.4945 -2.8433 H 0 0 0 0 0 0 5.4930 -5.1033 -0.0068 H 0 0 0 0 0 0 7.7338 -6.1633 0.0174 H 0 0 0 0 0 0 7.9588 -8.6142 -0.3592 H 0 0 0 0 0 0 5.9288 -9.9956 -0.7589 H 0 0 0 0 0 0 3.7078 -8.9694 -0.7851 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 23 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02734795 > 2_S_23_4_1_3 > 6.8446 > 0.000104739 > 1 > 2_S_23_4_1_3 > 2_S_23_4_1_3 > ZINC02734795-877 $$$$ ZINC02736010 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.3829 -5.5305 -5.1648 C 0 0 0 0 0 0 4.6605 -5.3692 -3.7081 C 0 0 0 0 0 0 4.0254 -4.7414 -2.6762 C 0 0 0 0 0 0 4.8483 -4.9363 -1.5297 C 0 0 0 0 0 0 5.8807 -5.7044 -1.8485 N 0 0 0 0 0 0 5.7777 -5.9721 -3.2225 O 0 0 0 0 0 0 4.7006 -4.4482 -0.1539 C 0 0 0 0 0 0 4.3933 -3.0929 0.0994 C 0 0 0 0 0 0 4.2142 -2.6354 1.4196 C 0 0 0 0 0 0 4.3481 -3.5306 2.4981 C 0 0 0 0 0 0 4.6660 -4.8808 2.2555 C 0 0 0 0 0 0 4.8427 -5.3364 0.9340 C 0 0 0 0 0 0 2.7529 -3.9600 -2.7738 C 0 0 0 0 0 0 2.4875 -3.3446 -3.8037 O 0 0 0 0 0 0 1.9438 -4.0486 -1.7037 N 0 0 0 0 0 0 0.7298 -3.3600 -1.4497 C 0 0 0 0 0 0 0.3740 -3.1564 -0.0981 C 0 0 0 0 0 0 -0.8181 -2.4812 0.2295 C 0 0 0 0 0 0 -1.6578 -2.0072 -0.7955 C 0 0 0 0 0 0 -1.3345 -2.2406 -2.1454 C 0 0 0 0 0 0 -0.1412 -2.9135 -2.4740 C 0 0 0 0 0 0 -3.1639 -1.1328 -0.3708 S 0 0 0 0 0 0 -3.6194 -1.6221 0.9389 O 0 0 0 0 0 0 -4.0602 -1.1605 -1.5361 O 0 0 0 0 0 0 -2.6498 0.5119 -0.1549 N 0 0 0 0 0 0 -2.6066 1.4548 -1.2838 C 0 0 0 0 0 0 -1.3553 1.3050 -2.1678 C 0 0 0 0 0 0 -0.0008 1.1793 -1.4425 C 0 0 0 0 0 0 0.0899 1.8726 -0.0727 C 0 0 0 0 0 0 -0.5083 1.0227 1.0628 C 0 0 0 0 0 0 -2.0461 0.9733 1.1074 C 0 0 0 0 0 0 4.3959 -4.5629 -5.6665 H 0 0 0 0 0 0 5.1296 -6.1679 -5.6384 H 0 0 0 0 0 0 3.4028 -5.9793 -5.3236 H 0 0 0 0 0 0 4.2973 -2.3987 -0.7237 H 0 0 0 0 0 0 3.9816 -1.5963 1.6051 H 0 0 0 0 0 0 4.2173 -3.1802 3.5124 H 0 0 0 0 0 0 4.7791 -5.5673 3.0826 H 0 0 0 0 0 0 5.0896 -6.3728 0.7493 H 0 0 0 0 0 0 2.3058 -4.5871 -0.9329 H 0 0 0 0 0 0 1.0155 -3.5051 0.6990 H 0 0 0 0 0 0 -1.0951 -2.3155 1.2605 H 0 0 0 0 0 0 -2.0029 -1.8981 -2.9218 H 0 0 0 0 0 0 0.0832 -3.0823 -3.5173 H 0 0 0 0 0 0 -2.6683 2.4747 -0.9032 H 0 0 0 0 0 0 -3.5025 1.3220 -1.8924 H 0 0 0 0 0 0 -1.3166 2.1767 -2.8223 H 0 0 0 0 0 0 -1.4793 0.4583 -2.8419 H 0 0 0 0 0 0 0.2537 0.1258 -1.3259 H 0 0 0 0 0 0 0.7715 1.5823 -2.0990 H 0 0 0 0 0 0 1.1452 2.0305 0.1530 H 0 0 0 0 0 0 -0.3584 2.8663 -0.1016 H 0 0 0 0 0 0 -0.1650 1.4324 2.0136 H 0 0 0 0 0 0 -0.0978 0.0154 1.0242 H 0 0 0 0 0 0 -2.4428 1.9598 1.3498 H 0 0 0 0 0 0 -2.3683 0.3238 1.9223 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 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 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02736010 > 7.2947 > 8.3479e-05 > 1 > ZINC02736010-878 $$$$ ZINC02746261 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.1271 0.5110 -4.1315 C 0 0 0 0 0 0 -5.0698 -0.5075 -3.4711 C 0 0 0 0 0 0 -5.1279 -0.3777 -1.9340 C 0 0 1 0 0 0 -5.3805 0.6592 -1.7009 H 0 0 0 0 0 0 -6.2017 -1.2884 -1.2981 C 0 0 0 0 0 0 -6.6438 -2.2449 -1.9310 O 0 0 0 0 0 0 -6.5674 -0.9693 -0.0464 N 0 0 0 0 0 0 -7.5369 -1.5746 0.7838 C 0 0 0 0 0 0 -8.5097 -2.3749 0.3334 N 0 0 0 0 0 0 -9.3389 -2.8077 1.3584 N 0 0 0 0 0 0 -8.9768 -2.3157 2.5499 C 0 0 0 0 0 0 -7.5725 -1.2552 2.5092 S 0 0 0 0 0 0 -9.7094 -2.6365 3.8154 C 0 0 0 0 0 0 -11.1510 -2.1069 3.7959 C 0 0 0 0 0 0 -9.6236 -4.1291 4.1669 C 0 0 0 0 0 0 -3.8363 -0.7069 -1.4194 O 0 0 0 0 0 0 -3.4172 -0.2718 -0.2090 C 0 0 0 0 0 0 -4.1271 0.4168 0.5287 O 0 0 0 0 0 0 -2.0396 -0.7519 0.1223 C 0 0 0 0 0 0 -1.6051 -1.9639 -0.4643 C 0 0 0 0 0 0 -0.3371 -2.4665 -0.1531 C 0 0 0 0 0 0 0.5039 -1.8453 0.6845 N 0 0 0 0 0 0 0.1255 -0.6842 1.2525 C 0 0 0 0 0 0 -1.1412 -0.0802 1.0061 C 0 0 0 0 0 0 -1.4384 1.1605 1.6328 C 0 0 0 0 0 0 -0.5142 1.7775 2.4957 C 0 0 0 0 0 0 0.7260 1.1704 2.7449 C 0 0 0 0 0 0 1.0342 -0.0498 2.1208 C 0 0 0 0 0 0 0.1555 -3.7619 -0.7603 C 0 0 0 0 0 0 -4.4282 1.5344 -3.9066 H 0 0 0 0 0 0 -3.0996 0.3803 -3.7901 H 0 0 0 0 0 0 -4.1305 0.3948 -5.2156 H 0 0 0 0 0 0 -4.7611 -1.5181 -3.7436 H 0 0 0 0 0 0 -6.0718 -0.3794 -3.8839 H 0 0 0 0 0 0 -6.0222 -0.2350 0.3853 H 0 0 0 0 0 0 -9.1936 -2.1008 4.6132 H 0 0 0 0 0 0 -11.7323 -2.5809 3.0037 H 0 0 0 0 0 0 -11.6572 -2.2997 4.7418 H 0 0 0 0 0 0 -11.1711 -1.0309 3.6209 H 0 0 0 0 0 0 -8.5858 -4.4536 4.2487 H 0 0 0 0 0 0 -10.1145 -4.3421 5.1165 H 0 0 0 0 0 0 -10.1006 -4.7409 3.3999 H 0 0 0 0 0 0 -2.2414 -2.5195 -1.1403 H 0 0 0 0 0 0 -2.3692 1.6781 1.4699 H 0 0 0 0 0 0 -0.7575 2.7209 2.9661 H 0 0 0 0 0 0 1.4407 1.6392 3.4064 H 0 0 0 0 0 0 1.9877 -0.5218 2.2993 H 0 0 0 0 0 0 0.9734 -4.1847 -0.1757 H 0 0 0 0 0 0 -0.6471 -4.4982 -0.7989 H 0 0 0 0 0 0 0.5148 -3.5870 -1.7742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 16 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 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 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 43 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 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 44 1 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 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02746261 > 3_S_16_5_2_4 > -56.1711 > 9.56569e-05 > 1 > 3_S_16_5_2_4 > 3_S_16_5_2_4 > ZINC02746261-879 $$$$ ZINC02750979 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4774 2.3953 -10.8729 C 0 0 0 0 0 0 4.0456 2.4020 -10.3483 C 0 0 0 0 0 0 3.1275 2.2244 -11.1462 O 0 0 0 0 0 0 3.8418 2.6260 -8.8882 C 0 0 0 0 0 0 4.9307 2.7415 -7.9915 C 0 0 0 0 0 0 4.7016 2.9362 -6.6165 C 0 0 0 0 0 0 3.3868 3.0213 -6.1246 C 0 0 0 0 0 0 2.2888 2.9214 -7.0033 C 0 0 0 0 0 0 2.5238 2.7135 -8.3834 C 0 0 0 0 0 0 0.9946 3.0033 -6.4273 N 0 0 0 0 0 0 -0.1927 3.2883 -6.9946 C 0 0 0 0 0 0 -0.3586 3.5097 -8.1908 O 0 0 0 0 0 0 -1.3962 3.3583 -6.0486 C 0 0 0 0 0 0 -0.9446 3.2281 -4.7048 O 0 0 0 0 0 0 -1.7061 3.6365 -3.6820 C 0 0 0 0 0 0 -2.8508 4.0711 -3.8062 O 0 0 0 0 0 0 -1.0040 3.4495 -2.3792 C 0 0 0 0 0 0 0.3095 3.9669 -2.1598 C 0 0 0 0 0 0 1.0052 4.7655 -3.1110 C 0 0 0 0 0 0 2.3077 5.2301 -2.8553 C 0 0 0 0 0 0 2.9338 4.9191 -1.6386 C 0 0 0 0 0 0 2.2424 4.1561 -0.6824 C 0 0 0 0 0 0 0.9368 3.6839 -0.9170 C 0 0 0 0 0 0 0.3357 2.9812 0.0562 N 0 0 0 0 0 0 -0.9122 2.5290 -0.1310 C 0 0 0 0 0 0 -1.6317 2.7168 -1.3316 C 0 0 0 0 0 0 -3.0492 2.1468 -1.4780 C 0 0 0 0 0 0 -3.4377 1.1254 -0.4002 C 0 0 0 0 0 0 -3.0050 1.5931 0.9896 C 0 0 0 0 0 0 -1.4836 1.7627 1.0518 C 0 0 0 0 0 0 6.0380 1.5699 -10.4356 H 0 0 0 0 0 0 5.4774 2.2747 -11.9561 H 0 0 0 0 0 0 5.9745 3.3345 -10.6325 H 0 0 0 0 0 0 5.9517 2.6766 -8.3376 H 0 0 0 0 0 0 5.5369 3.0181 -5.9359 H 0 0 0 0 0 0 3.2313 3.1697 -5.0651 H 0 0 0 0 0 0 1.6985 2.6105 -9.0740 H 0 0 0 0 0 0 0.9452 2.8974 -5.4242 H 0 0 0 0 0 0 -2.0993 2.5597 -6.2883 H 0 0 0 0 0 0 -1.9024 4.3119 -6.2132 H 0 0 0 0 0 0 0.5580 5.0602 -4.0473 H 0 0 0 0 0 0 2.8231 5.8376 -3.5880 H 0 0 0 0 0 0 3.9323 5.2767 -1.4303 H 0 0 0 0 0 0 2.7074 3.9273 0.2640 H 0 0 0 0 0 0 -3.1764 1.6770 -2.4540 H 0 0 0 0 0 0 -3.7475 2.9848 -1.4407 H 0 0 0 0 0 0 -4.5126 0.9423 -0.4296 H 0 0 0 0 0 0 -2.9581 0.1695 -0.6169 H 0 0 0 0 0 0 -3.4838 2.5484 1.2084 H 0 0 0 0 0 0 -3.3365 0.8930 1.7566 H 0 0 0 0 0 0 -1.0055 0.7829 1.0711 H 0 0 0 0 0 0 -1.2053 2.2627 1.9805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 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 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02750979 > -19.2929 > 9.72348e-05 > 1 > ZINC02750979-880 $$$$ ZINC02759118 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 1.5223 1.1414 5.0601 C 0 0 0 0 0 0 0.4631 2.1021 4.4978 C 0 0 0 0 0 0 0.3520 2.0529 2.9620 C 0 0 1 0 0 0 0.1620 1.0168 2.6721 H 0 0 0 0 0 0 -0.8368 2.9013 2.4667 C 0 0 0 0 0 0 -1.9654 2.4120 2.5090 O 0 0 0 0 0 0 -0.5684 4.1497 2.0470 N 0 0 0 0 0 0 -1.4484 5.1106 1.5077 C 0 0 0 0 0 0 -2.8330 4.9342 1.2283 C 0 0 0 0 0 0 -3.2032 6.1434 0.7132 C 0 0 0 0 0 0 -2.1380 6.9860 0.6773 O 0 0 0 0 0 0 -1.0205 6.3153 1.1860 N 0 0 0 0 0 0 -4.4953 6.6818 0.2067 C 0 0 0 0 0 0 1.5839 2.5017 2.3976 O 0 0 0 0 0 0 1.9449 2.1581 1.1465 C 0 0 0 0 0 0 1.2938 1.4391 0.3903 O 0 0 0 0 0 0 3.2596 2.8604 0.7585 C 0 0 1 0 0 0 3.7938 3.1306 1.6701 H 0 0 0 0 0 0 4.1332 1.9180 -0.1026 C 0 0 0 0 0 0 5.5207 2.4807 -0.4869 C 0 0 0 0 0 0 6.4147 2.7211 0.7411 C 0 0 0 0 0 0 6.2240 1.5482 -1.4848 C 0 0 0 0 0 0 2.9746 4.0785 0.0025 N 0 0 0 0 0 0 2.4080 5.1825 0.5011 C 0 0 0 0 0 0 2.0949 5.2928 1.6862 O 0 0 0 0 0 0 2.2241 6.3107 -0.4708 C 0 0 0 0 0 0 1.9391 6.0625 -1.8349 C 0 0 0 0 0 0 1.7517 7.1350 -2.7293 C 0 0 0 0 0 0 1.8362 8.4620 -2.2669 C 0 0 0 0 0 0 2.0996 8.7170 -0.9078 C 0 0 0 0 0 0 2.2876 7.6450 -0.0135 C 0 0 0 0 0 0 1.5528 1.1912 6.1487 H 0 0 0 0 0 0 2.5180 1.3880 4.6902 H 0 0 0 0 0 0 1.3069 0.1096 4.7807 H 0 0 0 0 0 0 -0.5045 1.8541 4.9379 H 0 0 0 0 0 0 0.6893 3.1205 4.8174 H 0 0 0 0 0 0 0.3985 4.4541 2.1107 H 0 0 0 0 0 0 -3.4527 4.0633 1.3802 H 0 0 0 0 0 0 -4.3997 6.9933 -0.8333 H 0 0 0 0 0 0 -5.2820 5.9300 0.2661 H 0 0 0 0 0 0 -4.8061 7.5469 0.7923 H 0 0 0 0 0 0 4.2708 0.9745 0.4291 H 0 0 0 0 0 0 3.5882 1.6595 -1.0128 H 0 0 0 0 0 0 5.3852 3.4387 -0.9907 H 0 0 0 0 0 0 7.3987 3.0858 0.4439 H 0 0 0 0 0 0 5.9902 3.4693 1.4106 H 0 0 0 0 0 0 6.5630 1.8048 1.3138 H 0 0 0 0 0 0 5.6265 1.4084 -2.3865 H 0 0 0 0 0 0 7.1873 1.9551 -1.7946 H 0 0 0 0 0 0 6.4050 0.5636 -1.0518 H 0 0 0 0 0 0 3.2085 4.0855 -0.9759 H 0 0 0 0 0 0 1.8434 5.0523 -2.2051 H 0 0 0 0 0 0 1.5314 6.9406 -3.7690 H 0 0 0 0 0 0 1.6855 9.2846 -2.9509 H 0 0 0 0 0 0 2.1480 9.7341 -0.5469 H 0 0 0 0 0 0 2.4736 7.8467 1.0324 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 14 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 12 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 13 1 0 0 0 11 12 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 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 23 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02759118 > 3_S_14_5_2_4 > 17_R_23_15_19_18 > -45.3596 > 0.000122317 > 1 > 3_S_14_5_2_4 > 17_R_23_15_19_18 > 3_S_14_5_2_4 > 17_R_23_15_19_18 > ZINC02759118-881 $$$$ ZINC02759471 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.9284 4.4247 -8.0226 C 0 0 0 0 0 0 -5.6555 3.0152 -7.4819 C 0 0 0 0 0 0 -5.3606 3.0258 -6.0475 N 0 0 0 0 0 0 -3.9249 3.0978 -5.7674 C 0 0 0 0 0 0 -3.3075 1.7074 -5.5691 C 0 0 0 0 0 0 -6.3189 2.9756 -5.0771 C 0 0 0 0 0 0 -7.6962 3.0711 -5.4001 C 0 0 0 0 0 0 -8.6849 3.0205 -4.3990 C 0 0 0 0 0 0 -8.3095 2.8714 -3.0527 C 0 0 0 0 0 0 -9.2757 2.8155 -1.9718 C 0 0 0 0 0 0 -8.9149 2.6800 -0.6762 C 0 0 0 0 0 0 -7.4410 2.5774 -0.3163 C 0 0 0 0 0 0 -6.9981 2.4480 0.8772 N 0 0 0 0 0 0 -5.6237 2.3831 1.1130 C 0 0 0 0 0 0 -4.7731 3.4796 0.8487 C 0 0 0 0 0 0 -3.3932 3.3889 1.1143 C 0 0 0 0 0 0 -2.8393 2.2087 1.6596 C 0 0 0 0 0 0 -3.6986 1.1194 1.9395 C 0 0 0 0 0 0 -5.0789 1.2106 1.6726 C 0 0 0 0 0 0 -1.3726 2.1490 1.9246 C 0 0 0 0 0 0 -0.6021 3.0769 1.6842 O 0 0 0 0 0 0 -0.8089 0.8655 2.5242 C 0 0 0 0 0 0 -6.5655 2.6226 -1.3937 O 0 0 0 0 0 0 -6.9570 2.7732 -2.7039 C 0 0 0 0 0 0 -5.9725 2.8263 -3.7100 C 0 0 0 0 0 0 -10.0276 2.6458 0.3036 C 0 0 0 0 0 0 -11.2118 2.6976 -0.0371 O 0 0 0 0 0 0 -9.6466 2.5570 1.5947 N 0 0 0 0 0 0 -10.3882 2.5096 2.7140 C 0 0 0 0 0 0 -11.6145 2.5404 2.7724 O 0 0 0 0 0 0 -9.5955 2.4076 4.0112 C 0 0 0 0 0 0 -6.1460 4.3931 -9.0903 H 0 0 0 0 0 0 -6.7781 4.8917 -7.5253 H 0 0 0 0 0 0 -5.0645 5.0743 -7.8809 H 0 0 0 0 0 0 -4.8173 2.5786 -8.0278 H 0 0 0 0 0 0 -6.4968 2.3541 -7.6919 H 0 0 0 0 0 0 -3.4132 3.6025 -6.5886 H 0 0 0 0 0 0 -3.7389 3.7277 -4.8969 H 0 0 0 0 0 0 -3.7680 1.1742 -4.7378 H 0 0 0 0 0 0 -3.4264 1.0936 -6.4621 H 0 0 0 0 0 0 -2.2403 1.7853 -5.3616 H 0 0 0 0 0 0 -8.0261 3.1936 -6.4195 H 0 0 0 0 0 0 -9.7273 3.0987 -4.6719 H 0 0 0 0 0 0 -10.3158 2.8915 -2.2594 H 0 0 0 0 0 0 -5.1715 4.3961 0.4377 H 0 0 0 0 0 0 -2.7571 4.2365 0.8983 H 0 0 0 0 0 0 -3.3189 0.2008 2.3612 H 0 0 0 0 0 0 -5.7193 0.3690 1.8948 H 0 0 0 0 0 0 -1.2679 0.6649 3.4917 H 0 0 0 0 0 0 0.2671 0.9612 2.6679 H 0 0 0 0 0 0 -0.9928 0.0228 1.8586 H 0 0 0 0 0 0 -4.9436 2.7404 -3.3998 H 0 0 0 0 0 0 -8.6418 2.5174 1.7278 H 0 0 0 0 0 0 -10.2713 2.3732 4.8665 H 0 0 0 0 0 0 -8.9898 1.5015 4.0214 H 0 0 0 0 0 0 -8.9417 3.2714 4.1308 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 25 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 24 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02759471 > 11.7861 > 6.81852e-05 > 1 > ZINC02759471-882 $$$$ ZINC02760492 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8838 -1.7135 -2.4122 C 0 0 0 0 0 0 1.0715 -0.7138 -1.6383 C 0 0 0 0 0 0 1.0226 0.7066 -1.7329 C 0 0 0 0 0 0 0.1094 1.1269 -0.8022 C 0 0 0 0 0 0 -0.3312 -0.0324 -0.1800 N 0 0 0 0 0 0 0.2436 -1.1465 -0.6975 N 0 0 0 0 0 0 -1.3071 -0.1915 0.8893 C 0 0 0 0 0 0 -2.7356 -0.2383 0.3439 C 0 0 0 0 0 0 -3.5774 0.5360 0.7954 O 0 0 0 0 0 0 -2.9660 -1.1458 -0.6163 N 0 0 0 0 0 0 -4.1675 -1.4069 -1.3029 C 0 0 0 0 0 0 -4.1570 -2.3192 -2.2732 N 0 0 0 0 0 0 -5.4109 -2.4944 -2.8816 C 0 0 0 0 0 0 -6.3607 -1.6638 -2.3304 C 0 0 0 0 0 0 -5.7391 -0.6626 -1.0465 S 0 0 0 0 0 0 -5.5567 -3.4678 -3.9789 C 0 0 0 0 0 0 -4.4477 -3.7064 -4.8221 C 0 0 0 0 0 0 -4.5139 -4.6094 -5.8979 C 0 0 0 0 0 0 -5.7284 -5.2913 -6.1348 C 0 0 0 0 0 0 -6.8425 -5.0666 -5.3060 C 0 0 0 0 0 0 -6.7751 -4.1572 -4.2200 C 0 0 0 0 0 0 -7.8454 -3.9208 -3.3797 O 0 0 0 0 0 0 -9.0374 -4.6720 -3.5587 C 0 0 0 0 0 0 -3.3743 -4.7646 -6.6562 O 0 0 0 0 0 0 -3.4113 -5.6756 -7.7447 C 0 0 0 0 0 0 -0.3923 2.4915 -0.4351 C 0 0 0 0 0 0 1.8035 1.5516 -2.6535 N 0 3 0 0 0 0 2.5060 0.9973 -3.4911 O 0 0 0 0 0 0 1.7187 2.7689 -2.5350 O 0 5 0 0 0 0 1.6362 -1.6792 -3.4731 H 0 0 0 0 0 0 2.9501 -1.5107 -2.3131 H 0 0 0 0 0 0 1.7079 -2.7320 -2.0649 H 0 0 0 0 0 0 -1.0991 -1.1108 1.4384 H 0 0 0 0 0 0 -1.2010 0.6283 1.6000 H 0 0 0 0 0 0 -2.1667 -1.6902 -0.9098 H 0 0 0 0 0 0 -7.4004 -1.5898 -2.6082 H 0 0 0 0 0 0 -3.5204 -3.1817 -4.6454 H 0 0 0 0 0 0 -5.8330 -5.9938 -6.9469 H 0 0 0 0 0 0 -7.7447 -5.6132 -5.5304 H 0 0 0 0 0 0 -9.4946 -4.4700 -4.5282 H 0 0 0 0 0 0 -8.8544 -5.7428 -3.4583 H 0 0 0 0 0 0 -9.7577 -4.3891 -2.7911 H 0 0 0 0 0 0 -3.6214 -6.6914 -7.4074 H 0 0 0 0 0 0 -4.1534 -5.3794 -8.4873 H 0 0 0 0 0 0 -2.4391 -5.6868 -8.2373 H 0 0 0 0 0 0 0.3368 3.0164 0.1820 H 0 0 0 0 0 0 -0.5709 3.0926 -1.3267 H 0 0 0 0 0 0 -1.3333 2.4525 0.1127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 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 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 24 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 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 26 46 1 0 0 0 26 47 1 0 0 0 26 48 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 > ZINC02760492 > -0.99994 > 9.94267e-05 > 1 > ZINC02760492-883 $$$$ ZINC02760583 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.6617 5.8317 9.4397 C 0 0 0 0 0 0 -8.4528 5.6082 10.3517 C 0 0 0 0 0 0 -7.3358 5.2553 9.5548 O 0 0 0 0 0 0 -6.1797 4.8941 10.1461 C 0 0 0 0 0 0 -6.0283 4.9075 11.3690 O 0 0 0 0 0 0 -5.1397 4.4623 9.1574 C 0 0 0 0 0 0 -3.8127 4.4291 9.4536 C 0 0 0 0 0 0 -2.8861 4.0269 8.4867 N 0 0 0 0 0 0 -3.2109 3.7571 7.2630 C 0 0 0 0 0 0 -4.5187 3.8275 6.7952 N 0 0 0 0 0 0 -4.7196 3.5735 5.4845 C 0 0 0 0 0 0 -5.8223 3.6686 4.9423 O 0 0 0 0 0 0 -3.4931 3.2072 4.7867 C 0 0 0 0 0 0 -3.4755 2.8902 3.4727 C 0 0 0 0 0 0 -2.3565 2.5142 2.6468 C 0 0 0 0 0 0 -0.9627 2.3837 2.9325 C 0 0 0 0 0 0 -0.2536 2.0080 1.8811 N 0 0 0 0 0 0 -1.1557 1.8814 0.8913 N 0 0 0 0 0 0 -2.4296 2.1792 1.3225 C 0 0 0 0 0 0 -0.7104 1.4737 -0.4230 C 0 0 0 0 0 0 -2.1412 3.2558 5.9122 S 0 0 0 0 0 0 -5.6245 4.0475 7.7572 C 0 0 1 0 0 0 -6.1638 4.9100 7.3609 H 0 0 0 0 0 0 -6.5989 2.8656 7.7915 C 0 0 0 0 0 0 -6.1867 1.6262 8.3278 C 0 0 0 0 0 0 -7.0773 0.5363 8.3607 C 0 0 0 0 0 0 -8.3826 0.6761 7.8543 C 0 0 0 0 0 0 -8.7992 1.9088 7.3147 C 0 0 0 0 0 0 -7.9092 2.9996 7.2838 C 0 0 0 0 0 0 -9.2345 -0.3873 7.8889 O 0 0 0 0 0 0 -3.1927 4.8174 10.7879 C 0 0 0 0 0 0 -10.5405 6.1076 10.0225 H 0 0 0 0 0 0 -9.4701 6.6301 8.7227 H 0 0 0 0 0 0 -9.9012 4.9265 8.8812 H 0 0 0 0 0 0 -8.6670 4.8128 11.0674 H 0 0 0 0 0 0 -8.2307 6.5124 10.9200 H 0 0 0 0 0 0 -4.4348 2.9257 2.9728 H 0 0 0 0 0 0 -0.4332 2.5471 3.8585 H 0 0 0 0 0 0 -3.2779 2.1281 0.6558 H 0 0 0 0 0 0 -0.2376 0.4931 -0.3622 H 0 0 0 0 0 0 0.0125 2.1948 -0.8055 H 0 0 0 0 0 0 -1.5563 1.4194 -1.1084 H 0 0 0 0 0 0 -5.1876 1.5066 8.7213 H 0 0 0 0 0 0 -6.7592 -0.4095 8.7746 H 0 0 0 0 0 0 -9.7958 2.0302 6.9176 H 0 0 0 0 0 0 -8.2333 3.9390 6.8598 H 0 0 0 0 0 0 -10.0784 -0.2073 7.5059 H 0 0 0 0 0 0 -3.4980 4.1200 11.5687 H 0 0 0 0 0 0 -2.1031 4.8043 10.7404 H 0 0 0 0 0 0 -3.4978 5.8222 11.0813 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 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 9 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 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 37 1 0 0 0 15 19 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 18 19 1 0 0 0 18 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02760583 > 22_S_10_6_24_23 > 16.4625 > 5.15218e-05 > 1 > 22_S_10_6_24_23 > 22_S_10_6_24_23 > ZINC02760583-884 $$$$ ZINC02781010 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.5328 7.5409 0.8154 C 0 0 0 0 0 0 4.4324 6.3417 0.7146 C 0 0 0 0 0 0 4.4461 5.2765 -0.2303 C 0 0 0 0 0 0 5.4685 4.4441 0.1400 C 0 0 0 0 0 0 5.9960 5.0078 1.2944 N 0 0 0 0 0 0 5.3786 6.1681 1.6254 N 0 0 0 0 0 0 7.0390 4.4921 2.1757 C 0 0 0 0 0 0 6.6255 3.2281 2.8710 C 0 0 0 0 0 0 7.2842 2.2538 3.5703 C 0 0 0 0 0 0 6.2995 1.2920 3.9452 C 0 0 0 0 0 0 5.1072 1.7447 3.4527 C 0 0 0 0 0 0 5.3007 2.9276 2.8109 O 0 0 0 0 0 0 3.7412 1.1938 3.4811 C 0 0 0 0 0 0 3.4798 0.1014 3.9815 O 0 0 0 0 0 0 2.8329 1.9821 2.8994 N 0 0 0 0 0 0 1.4352 1.6655 2.6377 C 0 0 1 0 0 0 1.4110 0.6126 2.3459 H 0 0 0 0 0 0 0.5989 1.8208 3.9388 C 0 0 0 0 0 0 -0.3078 0.7060 4.1454 N 0 0 0 0 0 0 0.0073 -0.5965 4.4705 C 0 0 0 0 0 0 -1.1692 -1.2828 4.5750 C 0 0 0 0 0 0 -2.1626 -0.3013 4.3033 C 0 0 0 0 0 0 -1.6423 0.8888 4.0513 N 0 0 0 0 0 0 0.9453 2.4971 1.4073 C 0 0 0 0 0 0 1.7727 2.1095 0.1611 C 0 0 0 0 0 0 1.1140 4.0189 1.6286 C 0 0 0 0 0 0 -0.5330 2.1926 1.0991 C 0 0 0 0 0 0 5.9749 3.1607 -0.4470 C 0 0 0 0 0 0 3.5206 5.0943 -1.3620 N 0 3 0 0 0 0 3.6568 4.1004 -2.0667 O 0 0 0 0 0 0 2.6487 5.9374 -1.5373 O 0 5 0 0 0 0 3.5863 8.1463 -0.0893 H 0 0 0 0 0 0 2.4946 7.2385 0.9527 H 0 0 0 0 0 0 3.8050 8.1792 1.6565 H 0 0 0 0 0 0 7.2897 5.2525 2.9168 H 0 0 0 0 0 0 7.9400 4.3239 1.5862 H 0 0 0 0 0 0 8.3439 2.2288 3.7804 H 0 0 0 0 0 0 6.4352 0.3744 4.4996 H 0 0 0 0 0 0 3.1838 2.8585 2.5436 H 0 0 0 0 0 0 1.2437 1.8591 4.8174 H 0 0 0 0 0 0 0.0329 2.7515 3.9538 H 0 0 0 0 0 0 1.0329 -0.9176 4.5946 H 0 0 0 0 0 0 -1.3021 -2.3271 4.8131 H 0 0 0 0 0 0 -3.2370 -0.4156 4.2836 H 0 0 0 0 0 0 1.7014 1.0411 -0.0466 H 0 0 0 0 0 0 2.8298 2.3489 0.2739 H 0 0 0 0 0 0 1.4237 2.6345 -0.7292 H 0 0 0 0 0 0 0.7699 4.5800 0.7585 H 0 0 0 0 0 0 0.5364 4.3757 2.4807 H 0 0 0 0 0 0 2.1527 4.3047 1.7951 H 0 0 0 0 0 0 -0.7046 1.1213 0.9861 H 0 0 0 0 0 0 -1.1948 2.5443 1.8907 H 0 0 0 0 0 0 -0.8595 2.6760 0.1778 H 0 0 0 0 0 0 5.2831 2.3447 -0.2384 H 0 0 0 0 0 0 6.0815 3.2428 -1.5286 H 0 0 0 0 0 0 6.9485 2.8808 -0.0473 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 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 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 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 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02781010 > 16_R_15_18_24_17 > 2.09517 > 8.23255e-05 > 1 > 16_R_15_18_24_17 > 16_R_15_18_24_17 > ZINC02781010-885 $$$$ ZINC02788299 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.6510 0.0514 1.6330 C 0 0 0 0 0 0 8.6369 0.5940 0.6773 C 0 0 0 0 0 0 7.5506 0.0197 0.0753 C 0 0 0 0 0 0 6.9549 1.0559 -0.6969 C 0 0 0 0 0 0 7.6387 2.1857 -0.6033 N 0 0 0 0 0 0 8.6622 1.9055 0.2334 N 0 0 0 0 0 0 9.6068 2.9562 0.5555 C 0 0 0 0 0 0 7.0653 -1.3719 0.1972 C 0 0 0 0 0 0 7.9206 -2.4543 0.2131 C 0 0 0 0 0 0 7.3765 -3.7538 0.3337 C 0 0 0 0 0 0 6.0817 -4.0160 0.4403 N 0 0 0 0 0 0 5.2502 -2.9653 0.4245 C 0 0 0 0 0 0 5.7256 -1.6405 0.3016 N 0 0 0 0 0 0 4.6915 -0.7373 0.3151 N 0 0 0 0 0 0 3.6033 -1.4760 0.4376 C 0 0 0 0 0 0 3.8948 -2.8608 0.5099 C 0 0 0 0 0 0 2.2181 -0.9172 0.4904 C 0 0 0 0 0 0 1.2223 -1.6288 0.6177 O 0 0 0 0 0 0 2.2234 0.4153 0.3781 N 0 0 0 0 0 0 1.1738 1.3672 0.3478 C 0 0 0 0 0 0 -0.1930 1.0508 0.5307 C 0 0 0 0 0 0 -1.1790 2.0557 0.4892 C 0 0 0 0 0 0 -0.7805 3.3947 0.2617 C 0 0 0 0 0 0 0.5784 3.7149 0.0810 C 0 0 0 0 0 0 1.5676 2.7037 0.1232 C 0 0 0 0 0 0 2.9183 2.9368 -0.0445 O 0 0 0 0 0 0 3.3519 4.2671 -0.2841 C 0 0 0 0 0 0 -2.4848 1.6579 0.6774 O 0 0 0 0 0 0 -3.5024 2.6470 0.6354 C 0 0 0 0 0 0 10.5512 -0.2605 1.1040 H 0 0 0 0 0 0 9.9342 0.7997 2.3732 H 0 0 0 0 0 0 9.2582 -0.8084 2.1754 H 0 0 0 0 0 0 6.0710 1.0219 -1.3176 H 0 0 0 0 0 0 9.4527 3.2834 1.5836 H 0 0 0 0 0 0 10.6255 2.5852 0.4433 H 0 0 0 0 0 0 9.4702 3.8093 -0.1106 H 0 0 0 0 0 0 8.9918 -2.3162 0.1155 H 0 0 0 0 0 0 8.0383 -4.6148 0.3403 H 0 0 0 0 0 0 3.1696 -3.6523 0.6122 H 0 0 0 0 0 0 3.1609 0.7854 0.2750 H 0 0 0 0 0 0 -0.5152 0.0362 0.7077 H 0 0 0 0 0 0 -1.4995 4.1981 0.2217 H 0 0 0 0 0 0 0.8361 4.7484 -0.0888 H 0 0 0 0 0 0 4.4363 4.2753 -0.3975 H 0 0 0 0 0 0 2.9214 4.6676 -1.2029 H 0 0 0 0 0 0 3.1026 4.9241 0.5501 H 0 0 0 0 0 0 -4.4705 2.1733 0.7977 H 0 0 0 0 0 0 -3.3653 3.3933 1.4190 H 0 0 0 0 0 0 -3.5369 3.1426 -0.3357 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 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 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 28 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 27 1 0 0 0 27 44 1 0 0 0 27 45 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 29 49 1 0 0 0 M END > ZINC02788299 > -22.1241 > 9.09575e-05 > 1 > ZINC02788299-886 $$$$ ZINC02794298 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -12.0847 0.2951 -9.1478 C 0 0 0 0 0 0 -12.3749 1.5006 -8.2476 C 0 0 0 0 0 0 -11.3858 1.6047 -7.1030 C 0 0 0 0 0 0 -10.1973 2.3452 -7.2576 C 0 0 0 0 0 0 -9.2792 2.4368 -6.1941 C 0 0 0 0 0 0 -9.5288 1.7936 -4.9656 C 0 0 0 0 0 0 -10.7250 1.0479 -4.8167 C 0 0 0 0 0 0 -11.6447 0.9552 -5.8797 C 0 0 0 0 0 0 -8.5739 1.9381 -3.9829 O 0 0 0 0 0 0 -8.7963 1.3089 -2.7268 C 0 0 0 0 0 0 -7.6585 1.5487 -1.7492 C 0 0 0 0 0 0 -7.8763 1.3781 -0.3669 C 0 0 0 0 0 0 -6.8253 1.5828 0.5487 C 0 0 0 0 0 0 -5.5385 1.9461 0.0945 C 0 0 0 0 0 0 -5.3253 2.1256 -1.2930 C 0 0 0 0 0 0 -6.3769 1.9198 -2.2078 C 0 0 0 0 0 0 -4.4348 2.1725 1.0878 C 0 0 0 0 0 0 -4.6883 2.5722 2.2221 O 0 0 0 0 0 0 -3.2144 1.8207 0.6563 N 0 0 0 0 0 0 -2.1361 1.7195 1.5371 N 0 0 0 0 0 0 -1.6413 2.5928 2.4399 C 0 0 0 0 0 0 -0.5502 2.0987 3.0348 N 0 0 0 0 0 0 -0.3191 0.8565 2.4554 N 0 0 0 0 0 0 -1.2878 0.6853 1.5525 C 0 0 0 0 0 0 -1.4777 -0.7009 0.4745 S 0 0 0 0 0 0 -0.1040 -1.7256 1.0759 C 0 0 0 0 0 0 -2.1610 3.9682 2.7102 C 0 0 0 0 0 0 -11.0880 0.3624 -9.5848 H 0 0 0 0 0 0 -12.1399 -0.6375 -8.5854 H 0 0 0 0 0 0 -12.8041 0.2356 -9.9646 H 0 0 0 0 0 0 -13.3861 1.4299 -7.8446 H 0 0 0 0 0 0 -12.3446 2.4195 -8.8346 H 0 0 0 0 0 0 -9.9836 2.8445 -8.1914 H 0 0 0 0 0 0 -8.3707 3.0072 -6.3199 H 0 0 0 0 0 0 -10.9626 0.5356 -3.8976 H 0 0 0 0 0 0 -12.5507 0.3807 -5.7521 H 0 0 0 0 0 0 -8.9008 0.2311 -2.8605 H 0 0 0 0 0 0 -9.7192 1.6875 -2.2842 H 0 0 0 0 0 0 -8.8532 1.0940 -0.0030 H 0 0 0 0 0 0 -7.0075 1.4589 1.6076 H 0 0 0 0 0 0 -4.3612 2.4323 -1.6720 H 0 0 0 0 0 0 -6.2000 2.0554 -3.2655 H 0 0 0 0 0 0 -3.1134 1.2216 -0.1494 H 0 0 0 0 0 0 0.8470 -1.2075 0.9479 H 0 0 0 0 0 0 -0.2326 -1.9568 2.1339 H 0 0 0 0 0 0 -0.0620 -2.6629 0.5219 H 0 0 0 0 0 0 -2.6204 4.3947 1.8194 H 0 0 0 0 0 0 -1.3435 4.6198 3.0181 H 0 0 0 0 0 0 -2.8950 3.9383 3.5153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02794298 > 1.44426 > 8.53478e-05 > 1 > ZINC02794298-887 $$$$ ZINC02794432 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6744 -3.0969 2.5871 C 0 0 0 0 0 0 1.6778 -1.8074 1.8156 C 0 0 0 0 0 0 2.7460 -1.1237 1.1696 C 0 0 0 0 0 0 2.2067 0.0127 0.6243 C 0 0 0 0 0 0 0.8625 -0.0211 0.9738 N 0 0 0 0 0 0 0.5449 -1.1351 1.6793 N 0 0 0 0 0 0 -0.1924 0.9477 0.6962 C 0 0 0 0 0 0 -0.6485 1.6520 1.9731 C 0 0 0 0 0 0 0.1980 2.6604 2.4890 C 0 0 0 0 0 0 -0.1619 3.3936 3.6337 C 0 0 0 0 0 0 -1.3844 3.1334 4.2741 C 0 0 0 0 0 0 -2.2353 2.1314 3.7739 C 0 0 0 0 0 0 -1.8789 1.3681 2.6395 C 0 0 0 0 0 0 -2.8534 0.3159 2.1831 C 0 0 0 0 0 0 -4.0525 0.5718 2.1014 O 0 0 0 0 0 0 -2.3386 -0.8954 1.9365 N 0 0 0 0 0 0 -3.0856 -2.1248 1.6844 C 0 0 1 0 0 0 -3.5921 -1.9755 0.7290 H 0 0 0 0 0 0 -2.1173 -3.3035 1.5241 C 0 0 0 0 0 0 -4.1548 -2.4399 2.7264 C 0 0 0 0 0 0 -3.8680 -2.3117 4.1130 C 0 0 0 0 0 0 -4.8465 -2.6135 5.0875 C 0 0 0 0 0 0 -6.1032 -3.0474 4.6386 C 0 0 0 0 0 0 -6.3855 -3.1800 3.2950 C 0 0 0 0 0 0 -5.4320 -2.8864 2.3078 C 0 0 0 0 0 0 -7.6610 -3.6163 3.1393 O 0 0 0 0 0 0 -8.1842 -3.7413 4.4367 C 0 0 0 0 0 0 -7.1926 -3.3949 5.3692 O 0 0 0 0 0 0 2.8020 1.1299 -0.1807 C 0 0 0 0 0 0 4.1516 -1.5621 1.1164 N 0 3 0 0 0 0 5.0046 -0.7429 0.7950 O 0 0 0 0 0 0 4.4013 -2.7276 1.4018 O 0 5 0 0 0 0 1.7836 -3.9509 1.9189 H 0 0 0 0 0 0 2.4958 -3.1276 3.3030 H 0 0 0 0 0 0 0.7496 -3.2284 3.1488 H 0 0 0 0 0 0 0.1756 1.7047 0.0055 H 0 0 0 0 0 0 -1.0046 0.4549 0.1638 H 0 0 0 0 0 0 1.1349 2.8837 2.0003 H 0 0 0 0 0 0 0.4945 4.1625 4.0149 H 0 0 0 0 0 0 -1.6725 3.7009 5.1473 H 0 0 0 0 0 0 -3.1769 1.9385 4.2702 H 0 0 0 0 0 0 -1.3271 -0.9776 2.0145 H 0 0 0 0 0 0 -2.6536 -4.2101 1.2425 H 0 0 0 0 0 0 -1.3751 -3.1066 0.7500 H 0 0 0 0 0 0 -1.5877 -3.5096 2.4541 H 0 0 0 0 0 0 -2.8923 -1.9743 4.4307 H 0 0 0 0 0 0 -4.6390 -2.5132 6.1422 H 0 0 0 0 0 0 -5.6776 -2.9948 1.2622 H 0 0 0 0 0 0 -9.0398 -3.0745 4.5501 H 0 0 0 0 0 0 -8.5029 -4.7704 4.6058 H 0 0 0 0 0 0 2.9539 2.0139 0.4384 H 0 0 0 0 0 0 3.7636 0.8549 -0.6110 H 0 0 0 0 0 0 2.1594 1.4031 -1.0169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 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 29 1 0 0 0 5 6 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 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02794432 > 17_S_16_20_19_18 > 8.63572 > 8.91551e-05 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC02794432-888 $$$$ ZINC02796305 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.5343 1.1746 -1.9529 C 0 0 0 0 0 0 -1.1379 2.2970 -1.0091 C 0 0 0 0 0 0 -0.0057 3.0812 -1.3092 C 0 0 0 0 0 0 0.3815 4.1320 -0.4571 C 0 0 0 0 0 0 -0.3647 4.4194 0.7092 C 0 0 0 0 0 0 -1.4936 3.6265 1.0097 C 0 0 0 0 0 0 -1.8821 2.5596 0.1658 C 0 0 0 0 0 0 -3.0379 1.7767 0.4261 N 0 0 0 0 0 0 -3.6212 1.5089 1.6038 C 0 0 0 0 0 0 -3.1422 1.7711 2.7055 O 0 0 0 0 0 0 -4.8996 0.7232 1.5048 C 0 0 0 0 0 0 -4.9906 -0.4709 2.2537 C 0 0 0 0 0 0 -6.1459 -1.2711 2.2058 C 0 0 0 0 0 0 -7.2338 -0.8779 1.4093 C 0 0 0 0 0 0 -7.1705 0.3225 0.6794 C 0 0 0 0 0 0 -6.0212 1.1455 0.7271 C 0 0 0 0 0 0 -6.0740 2.4689 -0.0445 C 0 0 0 0 0 0 -5.7813 3.6442 0.7691 N 0 0 0 0 0 0 -6.3098 4.0441 1.9903 C 0 0 0 0 0 0 -5.6485 5.2028 2.3027 C 0 0 0 0 0 0 -4.7601 5.4631 1.2214 C 0 0 0 0 0 0 -4.8744 4.5283 0.2902 N 0 0 0 0 0 0 -3.7765 6.5796 1.0172 C 0 0 0 0 0 0 -5.8131 6.0240 3.5147 N 0 3 0 0 0 0 -5.3153 7.1444 3.5247 O 0 0 0 0 0 0 -6.4535 5.5579 4.4508 O 0 5 0 0 0 0 -7.3686 3.2663 2.7112 C 0 0 0 0 0 0 -0.0016 5.5396 1.6225 C 0 0 0 0 0 0 -0.6780 5.8736 2.5967 O 0 0 0 0 0 0 1.1392 6.1594 1.2687 O 0 0 0 0 0 0 1.6089 7.2422 2.0520 C 0 0 0 0 0 0 -1.5844 0.2258 -1.4177 H 0 0 0 0 0 0 -2.5081 1.3786 -2.3985 H 0 0 0 0 0 0 -0.8124 1.0618 -2.7620 H 0 0 0 0 0 0 0.5740 2.8844 -2.1994 H 0 0 0 0 0 0 1.2513 4.7184 -0.7162 H 0 0 0 0 0 0 -2.0722 3.8580 1.8931 H 0 0 0 0 0 0 -3.4798 1.3586 -0.3735 H 0 0 0 0 0 0 -4.1563 -0.7788 2.8698 H 0 0 0 0 0 0 -6.1950 -2.1852 2.7801 H 0 0 0 0 0 0 -8.1226 -1.4912 1.3691 H 0 0 0 0 0 0 -8.0282 0.6158 0.0908 H 0 0 0 0 0 0 -5.3806 2.4239 -0.8853 H 0 0 0 0 0 0 -7.0622 2.6156 -0.4811 H 0 0 0 0 0 0 -3.0903 6.3648 0.1974 H 0 0 0 0 0 0 -4.2885 7.5142 0.7904 H 0 0 0 0 0 0 -3.1752 6.7382 1.9121 H 0 0 0 0 0 0 -6.9167 2.5191 3.3642 H 0 0 0 0 0 0 -7.9960 3.9143 3.3218 H 0 0 0 0 0 0 -8.0297 2.7526 2.0148 H 0 0 0 0 0 0 2.5384 7.6282 1.6342 H 0 0 0 0 0 0 0.8798 8.0534 2.0704 H 0 0 0 0 0 0 1.8016 6.9245 3.0777 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02796305 > 10.8672 > 8.29999e-05 > 1 > ZINC02796305-889 $$$$ ZINC02797985 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.2663 -13.3677 -0.9471 C 0 0 0 0 0 0 0.5891 -12.0253 -0.7381 C 0 0 0 0 0 0 1.3560 -10.8430 -0.7820 C 0 0 0 0 0 0 0.7595 -9.5820 -0.5922 C 0 0 0 0 0 0 -0.6358 -9.5149 -0.3541 C 0 0 0 0 0 0 -1.4139 -10.6909 -0.3079 C 0 0 0 0 0 0 -0.8013 -11.9499 -0.5001 C 0 0 0 0 0 0 -1.7519 -13.3956 -0.4443 Cl 0 0 0 0 0 0 -2.9073 -10.5935 -0.0511 C 0 0 0 0 0 0 1.5948 -8.4879 -0.6539 O 0 0 0 0 0 0 1.0339 -7.2256 -0.4700 C 0 0 0 0 0 0 2.0848 -6.2310 -0.5748 N 0 0 0 0 0 0 3.4334 -6.4072 -0.8129 C 0 0 0 0 0 0 4.0105 -5.1694 -0.8211 C 0 0 0 0 0 0 2.9244 -4.2821 -0.5762 C 0 0 0 0 0 0 1.7684 -4.9256 -0.4287 N 0 0 0 0 0 0 3.1349 -2.7965 -0.5053 C 0 0 0 0 0 0 4.2490 -2.2952 -0.6559 O 0 0 0 0 0 0 1.9924 -2.1368 -0.2672 N 0 0 0 0 0 0 1.7311 -0.7475 -0.1243 C 0 0 0 0 0 0 2.7214 0.2590 -0.2181 C 0 0 0 0 0 0 2.3737 1.6151 -0.0631 C 0 0 0 0 0 0 1.0372 1.9970 0.1876 C 0 0 0 0 0 0 0.0494 0.9887 0.2808 C 0 0 0 0 0 0 0.3959 -0.3679 0.1260 C 0 0 0 0 0 0 0.7106 3.4441 0.3455 C 0 0 0 0 0 0 1.5476 4.3418 0.2696 O 0 0 0 0 0 0 -0.7423 3.8200 0.6153 C 0 0 0 0 0 0 1.1290 -14.0018 -0.0707 H 0 0 0 0 0 0 0.8380 -13.8777 -1.8105 H 0 0 0 0 0 0 2.3370 -13.2556 -1.1182 H 0 0 0 0 0 0 2.4195 -10.8955 -0.9636 H 0 0 0 0 0 0 -1.1321 -8.5689 -0.2036 H 0 0 0 0 0 0 -3.1724 -11.1435 0.8524 H 0 0 0 0 0 0 -3.2295 -9.5601 0.0765 H 0 0 0 0 0 0 -3.4633 -11.0194 -0.8869 H 0 0 0 0 0 0 0.5878 -7.1410 0.5222 H 0 0 0 0 0 0 0.2927 -7.0151 -1.2425 H 0 0 0 0 0 0 3.8623 -7.3891 -0.9547 H 0 0 0 0 0 0 5.0498 -4.9187 -0.9771 H 0 0 0 0 0 0 1.2134 -2.7752 -0.1824 H 0 0 0 0 0 0 3.7576 0.0237 -0.4081 H 0 0 0 0 0 0 3.1473 2.3673 -0.1388 H 0 0 0 0 0 0 -0.9845 1.2348 0.4713 H 0 0 0 0 0 0 -0.3788 -1.1173 0.2021 H 0 0 0 0 0 0 -1.0863 3.3642 1.5430 H 0 0 0 0 0 0 -0.8371 4.9017 0.7083 H 0 0 0 0 0 0 -1.3785 3.4889 -0.2048 H 0 0 0 0 0 0 1 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 10 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 9 34 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 16 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 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC02797985 > 18.6973 > 0.000141924 > 1 > ZINC02797985-890 $$$$ ZINC02800269 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -13.4549 -4.3438 -2.2015 C 0 0 0 0 0 0 -11.9323 -4.2296 -2.1099 C 0 0 0 0 0 0 -11.6169 -3.1041 -1.3037 O 0 0 0 0 0 0 -10.2898 -2.8016 -1.0909 C 0 0 0 0 0 0 -10.0131 -1.6713 -0.2986 C 0 0 0 0 0 0 -8.6877 -1.2831 -0.0259 C 0 0 0 0 0 0 -7.6049 -2.0249 -0.5536 C 0 0 0 0 0 0 -7.8782 -3.1644 -1.3384 C 0 0 0 0 0 0 -9.2053 -3.5499 -1.6098 C 0 0 0 0 0 0 -6.2393 -1.7136 -0.3114 N 0 0 0 0 0 0 -5.6824 -0.5623 0.1076 C 0 0 0 0 0 0 -6.3100 0.4619 0.3625 O 0 0 0 0 0 0 -4.1639 -0.5545 0.2764 C 0 0 0 0 0 0 -3.2764 -1.6967 -0.8311 S 0 0 0 0 0 0 -1.5357 -1.3815 -0.3462 C 0 0 0 0 0 0 -1.2143 -0.5476 0.5982 N 0 0 0 0 0 0 0.1266 -0.3973 0.9596 C 0 0 0 0 0 0 0.4771 0.5540 1.9392 C 0 0 0 0 0 0 1.8223 0.7105 2.3267 C 0 0 0 0 0 0 2.8238 -0.0857 1.7382 C 0 0 0 0 0 0 2.4787 -1.0385 0.7599 C 0 0 0 0 0 0 1.1303 -1.1924 0.3700 C 0 0 0 0 0 0 0.7222 -2.1930 -0.6703 C 0 0 0 0 0 0 1.5566 -2.9870 -1.1130 O 0 0 0 0 0 0 -0.5739 -2.1367 -1.0869 N 0 0 0 0 0 0 -1.0487 -3.0058 -2.1487 C 0 0 0 0 0 0 -0.2416 -3.2511 -3.4155 C 0 0 0 0 0 0 -1.4943 -2.4136 -3.4742 C 0 0 0 0 0 0 -13.8960 -4.4717 -1.2129 H 0 0 0 0 0 0 -13.8864 -3.4473 -2.6470 H 0 0 0 0 0 0 -13.7473 -5.1972 -2.8132 H 0 0 0 0 0 0 -11.5125 -4.1117 -3.1101 H 0 0 0 0 0 0 -11.5221 -5.1401 -1.6701 H 0 0 0 0 0 0 -10.8308 -1.0943 0.1078 H 0 0 0 0 0 0 -8.5310 -0.4156 0.5971 H 0 0 0 0 0 0 -7.0715 -3.7542 -1.7480 H 0 0 0 0 0 0 -9.3649 -4.4254 -2.2195 H 0 0 0 0 0 0 -5.5776 -2.4372 -0.5448 H 0 0 0 0 0 0 -3.9316 -0.8006 1.3128 H 0 0 0 0 0 0 -3.8005 0.4591 0.1015 H 0 0 0 0 0 0 -0.2858 1.1666 2.3981 H 0 0 0 0 0 0 2.0851 1.4413 3.0776 H 0 0 0 0 0 0 3.8557 0.0332 2.0363 H 0 0 0 0 0 0 3.2473 -1.6501 0.3080 H 0 0 0 0 0 0 -1.5940 -3.8830 -1.8034 H 0 0 0 0 0 0 0.7011 -2.7259 -3.5599 H 0 0 0 0 0 0 -0.2813 -4.2490 -3.8478 H 0 0 0 0 0 0 -2.3692 -2.8504 -3.9520 H 0 0 0 0 0 0 -1.3691 -1.3427 -3.6254 H 0 0 0 0 0 0 1 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 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC02800269 > 34.0066 > 0.000137382 > 1 > ZINC02800269-891 $$$$ ZINC02800444 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.7500 1.5234 -5.6999 C 0 0 0 0 0 0 2.7232 0.3419 -5.6950 C 0 0 0 0 0 0 1.9822 -0.8620 -5.6012 O 0 0 0 0 0 0 2.6261 -2.0339 -5.4344 C 0 0 0 0 0 0 3.8555 -2.1192 -5.4234 O 0 0 0 0 0 0 1.6844 -3.1840 -5.2418 C 0 0 0 0 0 0 2.0578 -4.4792 -5.4242 C 0 0 0 0 0 0 1.1327 -5.5111 -5.2368 N 0 0 0 0 0 0 -0.1184 -5.3017 -4.9793 C 0 0 0 0 0 0 -0.6608 -4.0279 -4.8482 N 0 0 0 0 0 0 -1.9916 -3.9420 -4.6374 C 0 0 0 0 0 0 -2.5942 -2.8694 -4.5736 O 0 0 0 0 0 0 -2.6275 -5.2480 -4.5259 C 0 0 0 0 0 0 -3.9507 -5.3939 -4.2951 C 0 0 0 0 0 0 -4.7770 -6.5553 -4.1513 C 0 0 0 0 0 0 -6.1210 -6.6799 -3.9273 C 0 0 0 0 0 0 -6.4385 -8.0691 -3.8682 C 0 0 0 0 0 0 -5.2813 -8.7705 -4.0576 C 0 0 0 0 0 0 -4.2782 -7.8402 -4.2288 N 0 0 0 0 0 0 -3.3071 -8.0673 -4.3883 H 0 0 0 0 0 0 -1.4219 -6.5124 -4.7402 S 0 0 0 0 0 0 0.2420 -2.8532 -4.8195 C 0 0 1 0 0 0 -0.1497 -2.1873 -5.5910 H 0 0 0 0 0 0 0.1717 -2.1080 -3.4830 C 0 0 0 0 0 0 -0.4156 -0.8298 -3.4019 C 0 0 0 0 0 0 -0.4722 -0.1485 -2.1712 C 0 0 0 0 0 0 0.0547 -0.7279 -0.9922 C 0 0 0 0 0 0 0.6375 -2.0146 -1.0850 C 0 0 0 0 0 0 0.6943 -2.6983 -2.3144 C 0 0 0 0 0 0 0.0025 -0.0681 0.1953 N 0 0 0 0 0 0 -0.3122 1.3549 0.2975 C 0 0 0 0 0 0 0.2452 -0.7245 1.4778 C 0 0 0 0 0 0 3.4413 -4.9517 -5.8460 C 0 0 0 0 0 0 1.0616 1.4617 -6.5428 H 0 0 0 0 0 0 1.1600 1.5456 -4.7832 H 0 0 0 0 0 0 2.2881 2.4683 -5.7740 H 0 0 0 0 0 0 3.4077 0.4267 -4.8494 H 0 0 0 0 0 0 3.3232 0.3364 -6.6060 H 0 0 0 0 0 0 -4.5149 -4.4755 -4.1940 H 0 0 0 0 0 0 -6.8112 -5.8556 -3.8160 H 0 0 0 0 0 0 -7.4136 -8.5056 -3.7038 H 0 0 0 0 0 0 -5.0825 -9.8329 -4.0856 H 0 0 0 0 0 0 -0.8355 -0.3677 -4.2834 H 0 0 0 0 0 0 -0.9420 0.8223 -2.1516 H 0 0 0 0 0 0 1.0617 -2.4950 -0.2172 H 0 0 0 0 0 0 1.1510 -3.6763 -2.3559 H 0 0 0 0 0 0 0.2228 1.9253 -0.4631 H 0 0 0 0 0 0 -1.3820 1.5189 0.1625 H 0 0 0 0 0 0 -0.0275 1.7700 1.2650 H 0 0 0 0 0 0 -0.2644 -1.6880 1.5219 H 0 0 0 0 0 0 1.3130 -0.8918 1.6243 H 0 0 0 0 0 0 -0.1209 -0.1329 2.3178 H 0 0 0 0 0 0 3.4590 -6.0278 -6.0229 H 0 0 0 0 0 0 3.7559 -4.4611 -6.7676 H 0 0 0 0 0 0 4.1739 -4.7322 -5.0686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 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 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02800444 > 22_S_10_6_24_23 > 18.8902 > 7.52428e-05 > 1 > 22_S_10_6_24_23 > 22_S_10_6_24_23 > ZINC02800444-892 $$$$ ZINC02800610 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.9537 -0.9566 -6.5340 C 0 0 0 0 0 0 7.9433 -1.7546 -5.2410 C 0 0 0 0 0 0 9.1528 -2.3294 -4.8003 C 0 0 0 0 0 0 9.1976 -3.0633 -3.6038 C 0 0 0 0 0 0 8.0327 -3.2282 -2.8365 C 0 0 0 0 0 0 6.8057 -2.6711 -3.2673 C 0 0 0 0 0 0 6.7586 -1.9277 -4.4769 C 0 0 0 0 0 0 5.4350 -1.3235 -4.9397 C 0 0 0 0 0 0 5.6131 -2.7820 -2.5002 N 0 0 0 0 0 0 5.2530 -3.7107 -1.5960 C 0 0 0 0 0 0 5.9554 -4.6580 -1.2529 O 0 0 0 0 0 0 3.8718 -3.5527 -0.9613 C 0 0 0 0 0 0 2.6863 -2.5868 -1.9499 S 0 0 0 0 0 0 1.2243 -2.6715 -0.8675 C 0 0 0 0 0 0 1.0584 -3.2344 0.2766 N 0 0 0 0 0 0 -0.2475 -2.9659 0.6377 C 0 0 0 0 0 0 -0.7759 -3.4179 1.7979 C 0 0 0 0 0 0 -2.1062 -3.3209 2.3440 C 0 0 0 0 0 0 -3.3792 -3.1158 1.7282 C 0 0 0 0 0 0 -4.3745 -3.0867 2.6013 N 0 0 0 0 0 0 -3.7814 -3.2453 3.7976 N 0 0 0 0 0 0 -2.4170 -3.3867 3.6744 C 0 0 0 0 0 0 -4.5941 -3.2485 4.9938 C 0 0 0 0 0 0 -0.8711 -2.1321 -0.3767 C 0 0 0 0 0 0 -1.9648 -1.5701 -0.3801 O 0 0 0 0 0 0 0.0738 -2.0338 -1.3231 N 0 0 0 0 0 0 0.0670 -1.1643 -2.4721 C 0 0 0 0 0 0 -1.1927 -0.9421 -3.2856 C 0 0 0 0 0 0 -0.0541 -1.7572 -3.8591 C 0 0 0 0 0 0 7.5472 0.0422 -6.3738 H 0 0 0 0 0 0 8.9658 -0.8402 -6.9225 H 0 0 0 0 0 0 7.3616 -1.4607 -7.2981 H 0 0 0 0 0 0 10.0591 -2.2076 -5.3761 H 0 0 0 0 0 0 10.1285 -3.4961 -3.2680 H 0 0 0 0 0 0 8.1070 -3.7804 -1.9117 H 0 0 0 0 0 0 5.1947 -0.4455 -4.3400 H 0 0 0 0 0 0 5.4434 -1.0216 -5.9851 H 0 0 0 0 0 0 4.6239 -2.0452 -4.8396 H 0 0 0 0 0 0 4.8941 -2.1140 -2.7265 H 0 0 0 0 0 0 3.9918 -3.0832 0.0154 H 0 0 0 0 0 0 3.4551 -4.5452 -0.7850 H 0 0 0 0 0 0 -0.0879 -4.0055 2.3882 H 0 0 0 0 0 0 -3.6262 -3.0172 0.6818 H 0 0 0 0 0 0 -1.7834 -3.5223 4.5383 H 0 0 0 0 0 0 -5.1258 -2.3003 5.0779 H 0 0 0 0 0 0 -5.3199 -4.0605 4.9416 H 0 0 0 0 0 0 -3.9681 -3.3856 5.8754 H 0 0 0 0 0 0 0.7048 -0.2865 -2.3813 H 0 0 0 0 0 0 -2.0984 -1.4828 -3.0157 H 0 0 0 0 0 0 -1.3561 0.0535 -3.6935 H 0 0 0 0 0 0 0.5369 -1.3057 -4.6536 H 0 0 0 0 0 0 -0.2056 -2.8318 -3.9457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 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 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02800610 > 39.4692 > 0.000104016 > 1 > ZINC02800610-893 $$$$ ZINC02809496 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.2861 0.7447 -0.6796 C 0 0 0 0 0 0 -0.8638 0.0758 0.6338 C 0 0 0 0 0 0 -1.3743 0.7987 1.7855 N 0 0 0 0 0 0 -2.5602 0.6223 2.4848 C 0 0 0 0 0 0 -2.5415 1.5587 3.4872 C 0 0 0 0 0 0 -1.3280 2.2761 3.3044 C 0 0 0 0 0 0 -0.6324 1.8156 2.2784 N 0 0 0 0 0 0 -3.5416 1.8174 4.5442 C 0 0 0 0 0 0 -3.5972 3.0235 5.2601 C 0 0 0 0 0 0 -4.5839 3.1342 6.2475 C 0 0 0 0 0 0 -5.4382 2.1362 6.5068 N 0 0 0 0 0 0 -5.2984 1.0458 5.7764 C 0 0 0 0 0 0 -4.4113 0.8282 4.8168 N 0 0 0 0 0 0 -6.4402 -0.2632 6.1536 S 0 0 0 0 0 0 -6.0255 -1.4829 4.8626 C 0 0 0 0 0 0 -6.8664 -2.7551 4.8860 C 0 0 0 0 0 0 -6.6325 -3.6312 4.0580 O 0 0 0 0 0 0 -7.8162 -2.8350 5.8345 N 0 0 0 0 0 0 -8.7432 -3.8760 6.1161 C 0 0 0 0 0 0 -9.4021 -3.8288 7.3619 C 0 0 0 0 0 0 -10.3437 -4.8147 7.7122 C 0 0 0 0 0 0 -10.6466 -5.8616 6.8146 C 0 0 0 0 0 0 -11.6190 -6.9243 7.1137 C 0 0 0 0 0 0 -11.8533 -7.8824 6.1967 C 0 0 0 0 0 0 -11.1685 -7.9147 4.8843 C 0 0 0 0 0 0 -11.3934 -8.7923 4.0547 O 0 0 0 0 0 0 -10.2717 -6.9096 4.6487 O 0 0 0 0 0 0 -10.0002 -5.9108 5.5594 C 0 0 0 0 0 0 -9.0570 -4.9216 5.2144 C 0 0 0 0 0 0 -12.3342 -6.9122 8.4549 C 0 0 0 0 0 0 -3.5721 -0.4174 2.1102 C 0 0 0 0 0 0 -0.8904 0.2023 -1.5381 H 0 0 0 0 0 0 -2.3713 0.7802 -0.7752 H 0 0 0 0 0 0 -0.9126 1.7681 -0.7305 H 0 0 0 0 0 0 -1.2087 -0.9573 0.6739 H 0 0 0 0 0 0 0.2247 0.0376 0.6999 H 0 0 0 0 0 0 -0.9323 3.0999 3.8798 H 0 0 0 0 0 0 -2.9199 3.8415 5.0665 H 0 0 0 0 0 0 -4.6866 4.0339 6.8359 H 0 0 0 0 0 0 -6.1449 -1.0165 3.8849 H 0 0 0 0 0 0 -4.9768 -1.7652 4.9603 H 0 0 0 0 0 0 -7.8283 -2.0387 6.4569 H 0 0 0 0 0 0 -9.1871 -3.0372 8.0656 H 0 0 0 0 0 0 -10.8269 -4.7539 8.6756 H 0 0 0 0 0 0 -12.5620 -8.6725 6.3938 H 0 0 0 0 0 0 -8.5923 -4.9864 4.2423 H 0 0 0 0 0 0 -11.6159 -6.9806 9.2725 H 0 0 0 0 0 0 -12.9119 -5.9948 8.5728 H 0 0 0 0 0 0 -13.0230 -7.7528 8.5461 H 0 0 0 0 0 0 -3.4622 -1.3037 2.7347 H 0 0 0 0 0 0 -4.5838 -0.0355 2.2420 H 0 0 0 0 0 0 -3.4816 -0.7207 1.0681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 5 8 1 0 0 0 6 7 2 0 0 0 6 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 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 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 29 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 28 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 24 25 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 28 29 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02809496 > -113.693 > 6.04725e-05 > 1 > ZINC02809496-894 $$$$ ZINC02810688 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.0566 12.0259 0.2572 C 0 0 0 0 0 0 2.7880 10.5418 0.4565 C 0 0 0 0 0 0 1.6372 10.1677 1.1821 C 0 0 0 0 0 0 1.3146 8.8130 1.3757 C 0 0 0 0 0 0 2.1378 7.8005 0.8336 C 0 0 0 0 0 0 3.2965 8.1749 0.1241 C 0 0 0 0 0 0 3.6413 9.5323 -0.0728 C 0 0 0 0 0 0 4.8756 9.8386 -0.8272 N 0 3 0 0 0 0 5.1931 9.0691 -1.7288 O 0 0 0 0 0 0 5.5444 10.8138 -0.5025 O 0 5 0 0 0 0 1.8896 6.4082 0.9904 N 0 0 0 0 0 0 0.7498 5.7758 1.3209 C 0 0 0 0 0 0 -0.3147 6.3451 1.5570 O 0 0 0 0 0 0 0.8360 4.2417 1.3933 C 0 0 2 0 0 0 1.8006 4.0068 1.8471 H 0 0 0 0 0 0 0.8545 3.6088 -0.0227 C 0 0 0 0 0 0 1.0531 2.1015 -0.0310 C 0 0 0 0 0 0 0.0153 1.2523 -0.4696 C 0 0 0 0 0 0 0.1930 -0.1445 -0.4658 C 0 0 0 0 0 0 1.4103 -0.6988 -0.0257 C 0 0 0 0 0 0 2.4501 0.1451 0.4096 C 0 0 0 0 0 0 2.2730 1.5423 0.4061 C 0 0 0 0 0 0 -0.2277 3.7082 2.2752 N 0 0 0 0 0 0 -1.5044 3.4425 1.9450 C 0 0 0 0 0 0 -2.0182 3.5397 0.8314 O 0 0 0 0 0 0 -2.3108 2.9849 3.1597 C 0 0 2 0 0 0 -2.6704 1.9682 2.9998 H 0 0 0 0 0 0 -3.4327 3.9591 3.6026 C 0 0 1 0 0 0 -4.0794 4.2888 2.7875 H 0 0 0 0 0 0 -4.1898 3.3222 4.7852 C 0 0 0 0 0 0 -3.1683 3.4284 5.9387 C 0 0 0 0 0 0 -1.9628 4.1109 5.2617 C 0 0 2 0 0 0 -1.2678 4.5784 5.9614 H 0 0 0 0 0 0 -2.6759 5.0806 4.3171 C 0 0 0 0 0 0 -1.2988 3.0882 4.3041 C 0 0 2 0 0 0 -1.0963 2.1289 4.7809 H 0 0 0 0 0 0 -0.0418 3.5890 3.5969 C 0 0 0 0 0 0 0.9992 3.8405 4.2049 O 0 0 0 0 0 0 3.8915 12.3496 0.8796 H 0 0 0 0 0 0 3.2953 12.2429 -0.7845 H 0 0 0 0 0 0 2.1881 12.6283 0.5250 H 0 0 0 0 0 0 0.9843 10.9222 1.5974 H 0 0 0 0 0 0 0.4292 8.5785 1.9478 H 0 0 0 0 0 0 3.9447 7.4138 -0.2857 H 0 0 0 0 0 0 2.6669 5.8012 0.7863 H 0 0 0 0 0 0 1.6776 4.0351 -0.5975 H 0 0 0 0 0 0 -0.0363 3.8758 -0.5922 H 0 0 0 0 0 0 -0.9241 1.6693 -0.8062 H 0 0 0 0 0 0 -0.6055 -0.7900 -0.8021 H 0 0 0 0 0 0 1.5468 -1.7706 -0.0242 H 0 0 0 0 0 0 3.3847 -0.2802 0.7458 H 0 0 0 0 0 0 3.0778 2.1788 0.7433 H 0 0 0 0 0 0 -5.0929 3.8884 5.0190 H 0 0 0 0 0 0 -4.4882 2.2925 4.5831 H 0 0 0 0 0 0 -2.9133 2.4562 6.3630 H 0 0 0 0 0 0 -3.5637 4.0479 6.7453 H 0 0 0 0 0 0 -3.3324 5.7842 4.8334 H 0 0 0 0 0 0 -2.0082 5.6536 3.6708 H 0 0 0 0 0 0 1 2 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 1 41 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 42 1 0 0 0 4 5 1 0 0 0 4 43 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 44 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 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 23 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 37 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 35 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 34 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 38 2 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02810688 > 14_S_23_12_16_15 > 26_R_24_35_28_27 > 28_S_26_34_30_29 > 32_R_35_34_31_33 > 35_S_37_26_32_36 > 47.8772 > 5.24049e-05 > 1 > 14_S_23_12_16_15 > 26_R_24_35_28_27 > 28_S_26_34_30_29 > 32_R_35_34_31_33 > 35_S_37_26_32_36 > 14_S_23_12_16_15 > 26_R_24_35_28_27 > 28_S_26_34_30_29 > 32_R_35_34_31_33 > 35_S_37_26_32_36 > ZINC02810688-895 $$$$ ZINC02836351 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -2.5875 5.5553 0.3415 C 0 0 0 0 0 0 -1.2171 6.0255 0.2101 N 0 0 0 0 0 0 -0.0578 5.3374 0.3180 C 0 0 0 0 0 0 1.0179 6.1017 0.0980 N 0 0 0 0 0 0 0.5431 7.3682 -0.1448 N 0 0 0 0 0 0 -0.7845 7.2710 -0.0639 C 0 0 0 0 0 0 -1.8960 8.6194 -0.2867 S 0 0 0 0 0 0 -0.6778 9.9272 -0.6452 C 0 0 0 0 0 0 -1.2706 11.3070 -0.9242 C 0 0 0 0 0 0 -2.4916 11.4511 -0.9942 O 0 0 0 0 0 0 -0.3943 12.4548 -1.1223 N 0 0 0 0 0 0 1.0090 12.5090 -1.1858 C 0 0 0 0 0 0 2.0310 11.5324 -1.0744 C 0 0 0 0 0 0 3.3838 11.8992 -1.1927 C 0 0 0 0 0 0 3.7300 13.2397 -1.4263 C 0 0 0 0 0 0 2.7220 14.2136 -1.5423 C 0 0 0 0 0 0 1.3541 13.8746 -1.4257 C 0 0 0 0 0 0 0.1540 14.6360 -1.5023 C 0 0 0 0 0 0 -0.8841 13.7700 -1.2903 C 0 0 0 0 0 0 -2.3240 14.2204 -1.2753 C 0 0 0 0 0 0 -2.4772 15.7554 -1.2730 C 0 0 0 0 0 0 -1.4408 16.4565 -2.1703 C 0 0 0 0 0 0 -0.0008 16.1070 -1.7533 C 0 0 0 0 0 0 0.0559 3.9160 0.6288 C 0 0 0 0 0 0 -0.6335 3.3573 1.7273 C 0 0 0 0 0 0 -0.5191 1.9818 2.0085 C 0 0 0 0 0 0 0.2870 1.1608 1.1968 C 0 0 0 0 0 0 0.9846 1.7153 0.1058 C 0 0 0 0 0 0 0.8692 3.0903 -0.1760 C 0 0 0 0 0 0 1.7549 0.9351 -0.6633 N 0 0 0 0 0 0 -2.9377 5.7275 1.3592 H 0 0 0 0 0 0 -3.2371 6.0885 -0.3530 H 0 0 0 0 0 0 -2.6496 4.4918 0.1112 H 0 0 0 0 0 0 -0.0112 10.0079 0.2130 H 0 0 0 0 0 0 -0.1010 9.6228 -1.5181 H 0 0 0 0 0 0 1.8274 10.4901 -0.8998 H 0 0 0 0 0 0 4.1583 11.1491 -1.1054 H 0 0 0 0 0 0 4.7701 13.5216 -1.5183 H 0 0 0 0 0 0 2.9921 15.2429 -1.7238 H 0 0 0 0 0 0 -2.8299 13.8155 -2.1528 H 0 0 0 0 0 0 -2.8451 13.8275 -0.4017 H 0 0 0 0 0 0 -3.4927 16.0319 -1.5580 H 0 0 0 0 0 0 -2.3383 16.1171 -0.2533 H 0 0 0 0 0 0 -1.6020 16.1377 -3.2012 H 0 0 0 0 0 0 -1.5850 17.5373 -2.1564 H 0 0 0 0 0 0 0.2560 16.6560 -0.8467 H 0 0 0 0 0 0 0.6975 16.4420 -2.5210 H 0 0 0 0 0 0 -1.2456 3.9839 2.3597 H 0 0 0 0 0 0 -1.0469 1.5548 2.8487 H 0 0 0 0 0 0 0.3653 0.1070 1.4221 H 0 0 0 0 0 0 1.3998 3.5271 -1.0101 H 0 0 0 0 0 0 1.9755 -0.0083 -0.3787 H 0 0 0 0 0 0 2.3874 1.3458 -1.3355 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 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 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02836351 > 10.0998 > 7.79715e-05 > 1 > ZINC02836351-896 $$$$ ZINC02838263 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 10.4018 -4.3019 -0.1178 C 0 0 0 0 0 0 10.0082 -3.4517 1.1034 C 0 0 0 0 0 0 11.1510 -2.5046 1.4950 C 0 0 0 0 0 0 8.7039 -2.6648 0.8734 C 0 0 0 0 0 0 7.5973 -3.5550 0.5570 N 0 0 0 0 0 0 6.3435 -3.1449 0.3338 C 0 0 0 0 0 0 6.0202 -1.9579 0.3559 O 0 0 0 0 0 0 5.3621 -4.2335 -0.0254 C 0 0 0 0 0 0 5.4572 -5.4854 0.6311 C 0 0 0 0 0 0 4.5677 -6.5329 0.3297 C 0 0 0 0 0 0 3.5581 -6.3386 -0.6271 C 0 0 0 0 0 0 3.4356 -5.0974 -1.2758 C 0 0 0 0 0 0 4.3304 -4.0375 -0.9911 C 0 0 0 0 0 0 4.1643 -2.7711 -1.6195 N 0 0 0 0 0 0 3.7778 -2.5065 -2.8775 C 0 0 0 0 0 0 3.5006 -3.3648 -3.7142 O 0 0 0 0 0 0 3.6897 -1.0315 -3.2701 C 0 0 0 0 0 0 2.3738 -0.4449 -3.0386 N 0 0 0 0 0 0 1.5290 -0.3574 -4.0835 C 0 0 0 0 0 0 0.6896 -1.4468 -4.4001 C 0 0 0 0 0 0 -0.1915 -1.3721 -5.4956 C 0 0 0 0 0 0 -0.2354 -0.2073 -6.2852 C 0 0 0 0 0 0 0.6055 0.8802 -5.9785 C 0 0 0 0 0 0 1.4889 0.8087 -4.8835 C 0 0 0 0 0 0 2.5107 2.1608 -4.5398 Cl 0 0 0 0 0 0 1.8812 -0.2828 -1.3919 S 0 0 0 0 0 0 3.1136 -0.1424 -0.6060 O 0 0 0 0 0 0 0.9354 -1.3765 -1.1419 O 0 0 0 0 0 0 0.9876 1.2979 -1.3690 C 0 0 0 0 0 0 10.5400 -3.6807 -1.0036 H 0 0 0 0 0 0 11.3367 -4.8343 0.0601 H 0 0 0 0 0 0 9.6477 -5.0522 -0.3550 H 0 0 0 0 0 0 9.8493 -4.1295 1.9441 H 0 0 0 0 0 0 10.8996 -1.9313 2.3881 H 0 0 0 0 0 0 12.0666 -3.0567 1.7095 H 0 0 0 0 0 0 11.3709 -1.7944 0.6969 H 0 0 0 0 0 0 8.8295 -1.9474 0.0599 H 0 0 0 0 0 0 8.4493 -2.0862 1.7638 H 0 0 0 0 0 0 7.7901 -4.5383 0.4576 H 0 0 0 0 0 0 6.2102 -5.6507 1.3876 H 0 0 0 0 0 0 4.6522 -7.4821 0.8394 H 0 0 0 0 0 0 2.8655 -7.1352 -0.8568 H 0 0 0 0 0 0 2.6338 -4.9641 -1.9881 H 0 0 0 0 0 0 4.4231 -1.9694 -1.0500 H 0 0 0 0 0 0 3.9595 -0.9457 -4.3236 H 0 0 0 0 0 0 4.4451 -0.4599 -2.7299 H 0 0 0 0 0 0 0.7235 -2.3460 -3.7996 H 0 0 0 0 0 0 -0.8297 -2.2125 -5.7293 H 0 0 0 0 0 0 -0.9098 -0.1500 -7.1278 H 0 0 0 0 0 0 0.5773 1.7725 -6.5862 H 0 0 0 0 0 0 1.6611 2.0882 -1.6928 H 0 0 0 0 0 0 0.1252 1.2312 -2.0274 H 0 0 0 0 0 0 0.6603 1.4857 -0.3488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02838263 > -64.0003 > 0.000137908 > 1 > ZINC02838263-897 $$$$ ZINC02841952 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3629 2.1365 -1.0150 C 0 0 0 0 0 0 -0.1495 1.9761 -0.8333 C 0 0 0 0 0 0 -0.4597 0.9450 0.1546 N 0 0 0 0 0 0 -1.1509 1.3884 1.3626 C 0 0 0 0 0 0 -0.2894 2.3080 2.2394 C 0 0 0 0 0 0 -0.4569 -0.3646 -0.1805 C 0 0 0 0 0 0 -1.2927 -0.8162 -1.2231 C 0 0 0 0 0 0 -1.3247 -2.1750 -1.5858 C 0 0 0 0 0 0 -0.5178 -3.1131 -0.9017 C 0 0 0 0 0 0 0.3243 -2.6605 0.1351 C 0 0 0 0 0 0 0.3617 -1.2986 0.5012 C 0 0 0 0 0 0 1.3014 -0.8617 1.6116 C 0 0 0 0 0 0 -0.4766 -4.5010 -1.2065 N 0 0 0 0 0 0 -1.2782 -5.2468 -1.9877 C 0 0 0 0 0 0 -2.2519 -4.8190 -2.6010 O 0 0 0 0 0 0 -0.9408 -6.7351 -2.0898 C 0 0 0 0 0 0 0.6149 -7.2310 -1.2679 S 0 0 0 0 0 0 0.5981 -8.9579 -1.6563 C 0 0 0 0 0 0 -0.3793 -9.5916 -2.2954 N 0 0 0 0 0 0 0.0214 -10.9186 -2.3164 N 0 0 0 0 0 0 1.1683 -11.0781 -1.7225 N 0 0 0 0 0 0 1.5517 -9.8442 -1.3237 N 0 0 0 0 0 0 2.7352 -9.5520 -0.6057 C 0 0 0 0 0 0 3.6347 -8.5564 -1.0510 C 0 0 0 0 0 0 4.8148 -8.2931 -0.3279 C 0 0 0 0 0 0 5.1074 -9.0295 0.8363 C 0 0 0 0 0 0 4.2233 -10.0342 1.2748 C 0 0 0 0 0 0 3.0427 -10.2982 0.5528 C 0 0 0 0 0 0 1.8436 2.4174 -0.0779 H 0 0 0 0 0 0 1.8184 1.2081 -1.3606 H 0 0 0 0 0 0 1.5856 2.9101 -1.7497 H 0 0 0 0 0 0 -0.6041 1.7287 -1.7930 H 0 0 0 0 0 0 -0.5864 2.9304 -0.5364 H 0 0 0 0 0 0 -2.0697 1.9024 1.0768 H 0 0 0 0 0 0 -1.4612 0.5197 1.9460 H 0 0 0 0 0 0 0.6359 1.8203 2.5429 H 0 0 0 0 0 0 -0.0250 3.2297 1.7217 H 0 0 0 0 0 0 -0.8274 2.5862 3.1456 H 0 0 0 0 0 0 -1.9300 -0.1211 -1.7481 H 0 0 0 0 0 0 -1.9774 -2.4660 -2.3939 H 0 0 0 0 0 0 0.9530 -3.3632 0.6614 H 0 0 0 0 0 0 0.7363 -0.6457 2.5177 H 0 0 0 0 0 0 2.0359 -1.6327 1.8424 H 0 0 0 0 0 0 1.8442 0.0373 1.3187 H 0 0 0 0 0 0 0.2525 -5.0331 -0.7548 H 0 0 0 0 0 0 -1.7704 -7.2995 -1.6622 H 0 0 0 0 0 0 -0.8878 -6.9992 -3.1467 H 0 0 0 0 0 0 3.4268 -7.9941 -1.9500 H 0 0 0 0 0 0 5.4991 -7.5295 -0.6695 H 0 0 0 0 0 0 6.0145 -8.8293 1.3892 H 0 0 0 0 0 0 4.4524 -10.6061 2.1628 H 0 0 0 0 0 0 2.3707 -11.0757 0.8884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02841952 > 5.78181 > 0.000109892 > 1 > ZINC02841952-898 $$$$ ZINC02848353 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.4892 -2.2092 0.7496 C 0 0 0 0 0 0 5.3225 -0.7093 0.6184 C 0 0 0 0 0 0 6.4555 0.1293 0.5881 C 0 0 0 0 0 0 6.3022 1.5246 0.4691 C 0 0 0 0 0 0 5.0111 2.0880 0.3829 C 0 0 0 0 0 0 3.8800 1.2496 0.4113 C 0 0 0 0 0 0 4.0335 -0.1452 0.5306 C 0 0 0 0 0 0 4.7713 3.8332 0.2321 S 0 0 0 0 0 0 6.3425 4.6572 0.6660 C 0 0 0 0 0 0 6.2635 6.1831 0.7606 C 0 0 0 0 0 0 7.2999 6.8238 0.9180 O 0 0 0 0 0 0 5.0405 6.7296 0.6504 N 0 0 0 0 0 0 4.6512 8.0944 0.6919 C 0 0 0 0 0 0 3.4027 8.4290 0.1221 C 0 0 0 0 0 0 2.9453 9.7617 0.1375 C 0 0 0 0 0 0 3.7347 10.7632 0.7332 C 0 0 0 0 0 0 4.9707 10.4408 1.3233 C 0 0 0 0 0 0 5.4289 9.1085 1.3047 C 0 0 0 0 0 0 3.1628 12.4619 0.7396 S 0 0 0 0 0 0 1.7073 12.4649 0.5307 O 0 0 0 0 0 0 3.7611 13.1516 1.8919 O 0 0 0 0 0 0 3.8937 13.1096 -0.6909 N 0 0 0 0 0 0 5.3436 13.3852 -0.6666 C 0 0 0 0 0 0 5.7559 14.3486 -1.7919 C 0 0 0 0 0 0 5.2861 13.8501 -3.1656 C 0 0 0 0 0 0 3.7624 13.6698 -3.1165 C 0 0 0 0 0 0 3.3400 12.7035 -1.9972 C 0 0 0 0 0 0 5.7120 14.8013 -4.2939 C 0 0 0 0 0 0 5.4992 -2.4961 1.8014 H 0 0 0 0 0 0 4.6719 -2.7371 0.2573 H 0 0 0 0 0 0 6.4235 -2.5392 0.2944 H 0 0 0 0 0 0 7.4477 -0.2935 0.6549 H 0 0 0 0 0 0 7.1857 2.1420 0.4412 H 0 0 0 0 0 0 2.8903 1.6768 0.3434 H 0 0 0 0 0 0 3.1576 -0.7775 0.5544 H 0 0 0 0 0 0 6.6906 4.2771 1.6267 H 0 0 0 0 0 0 7.0976 4.4019 -0.0776 H 0 0 0 0 0 0 4.3159 6.0527 0.4523 H 0 0 0 0 0 0 2.7877 7.6686 -0.3377 H 0 0 0 0 0 0 1.9936 10.0240 -0.3016 H 0 0 0 0 0 0 5.5584 11.2183 1.7894 H 0 0 0 0 0 0 6.3755 8.8861 1.7748 H 0 0 0 0 0 0 5.6174 13.8180 0.2968 H 0 0 0 0 0 0 5.8872 12.4438 -0.7542 H 0 0 0 0 0 0 6.8398 14.4708 -1.7857 H 0 0 0 0 0 0 5.3358 15.3356 -1.5911 H 0 0 0 0 0 0 5.7434 12.8777 -3.3552 H 0 0 0 0 0 0 3.3958 13.2982 -4.0742 H 0 0 0 0 0 0 3.2792 14.6354 -2.9580 H 0 0 0 0 0 0 3.6707 11.6895 -2.2242 H 0 0 0 0 0 0 2.2509 12.6738 -1.9389 H 0 0 0 0 0 0 5.2842 15.7955 -4.1594 H 0 0 0 0 0 0 6.7965 14.9089 -4.3297 H 0 0 0 0 0 0 5.3876 14.4292 -5.2663 H 0 0 0 0 0 0 1 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 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02848353 > -1.15599 > 6.88921e-05 > 1 > ZINC02848353-899 $$$$ ZINC02849486 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.0963 8.1143 2.1211 C 0 0 0 0 0 0 -6.1076 7.2009 2.4717 C 0 0 0 0 0 0 -5.9106 5.8212 2.2692 C 0 0 0 0 0 0 -4.7081 5.3360 1.7171 C 0 0 0 0 0 0 -3.6944 6.2633 1.3663 C 0 0 0 0 0 0 -3.8904 7.6439 1.5684 C 0 0 0 0 0 0 -4.6042 3.9716 1.5559 O 0 0 0 0 0 0 -3.4046 3.4465 1.0086 C 0 0 0 0 0 0 -3.5363 1.9223 0.9329 C 0 0 0 0 0 0 -2.2692 1.2456 0.3802 C 0 0 0 0 0 0 -2.3992 -0.2776 0.3250 C 0 0 0 0 0 0 -3.4430 -0.7818 -0.0814 O 0 0 0 0 0 0 -1.3197 -0.9795 0.7115 N 0 0 0 0 0 0 -1.1569 -2.3894 0.7783 C 0 0 0 0 0 0 0.1595 -2.8977 0.7106 C 0 0 0 0 0 0 0.3934 -4.2852 0.7885 C 0 0 0 0 0 0 -0.6912 -5.1685 0.9460 C 0 0 0 0 0 0 -2.0055 -4.6746 1.0370 C 0 0 0 0 0 0 -2.2391 -3.2875 0.9555 C 0 0 0 0 0 0 -0.3965 -6.9341 1.0349 S 0 0 0 0 0 0 1.0200 -7.1532 1.3638 O 0 0 0 0 0 0 -1.4635 -7.5474 1.8393 O 0 0 0 0 0 0 -0.6265 -7.4301 -0.6072 N 0 0 0 0 0 0 -1.9932 -7.6199 -1.1245 C 0 0 0 0 0 0 -2.2258 -9.0825 -1.5346 C 0 0 0 0 0 0 -1.7136 -9.4222 -2.9412 C 0 0 0 0 0 0 -0.2026 -9.2213 -3.1228 C 0 0 0 0 0 0 0.2305 -7.7523 -2.9907 C 0 0 0 0 0 0 0.5103 -7.3079 -1.5416 C 0 0 0 0 0 0 -5.2458 9.1733 2.2754 H 0 0 0 0 0 0 -7.0355 7.5561 2.8958 H 0 0 0 0 0 0 -6.6899 5.1235 2.5394 H 0 0 0 0 0 0 -2.7572 5.9420 0.9397 H 0 0 0 0 0 0 -3.1132 8.3438 1.2980 H 0 0 0 0 0 0 -2.5556 3.7150 1.6393 H 0 0 0 0 0 0 -3.2343 3.8532 0.0103 H 0 0 0 0 0 0 -4.3949 1.6708 0.3080 H 0 0 0 0 0 0 -3.7588 1.5303 1.9264 H 0 0 0 0 0 0 -1.4103 1.5242 0.9915 H 0 0 0 0 0 0 -2.0695 1.6035 -0.6302 H 0 0 0 0 0 0 -0.5042 -0.4329 0.9357 H 0 0 0 0 0 0 1.0015 -2.2316 0.5899 H 0 0 0 0 0 0 1.3975 -4.6797 0.7308 H 0 0 0 0 0 0 -2.8267 -5.3628 1.1739 H 0 0 0 0 0 0 -3.2559 -2.9321 1.0401 H 0 0 0 0 0 0 -2.7055 -7.3718 -0.3372 H 0 0 0 0 0 0 -2.2035 -6.9228 -1.9356 H 0 0 0 0 0 0 -3.2978 -9.2820 -1.5093 H 0 0 0 0 0 0 -1.7845 -9.7524 -0.7947 H 0 0 0 0 0 0 -2.2541 -8.8296 -3.6803 H 0 0 0 0 0 0 -1.9580 -10.4628 -3.1579 H 0 0 0 0 0 0 0.0665 -9.5746 -4.1189 H 0 0 0 0 0 0 0.3534 -9.8464 -2.4224 H 0 0 0 0 0 0 -0.4857 -7.0898 -3.4774 H 0 0 0 0 0 0 1.1583 -7.6244 -3.5497 H 0 0 0 0 0 0 0.8435 -6.2697 -1.5440 H 0 0 0 0 0 0 1.3432 -7.8876 -1.1400 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 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 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02849486 > 0.404745 > 9.73545e-05 > 1 > ZINC02849486-900 $$$$ ZINC02849876 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 10.3390 -0.7724 -3.6084 C 0 0 0 0 0 0 9.2711 -1.6983 -3.0072 C 0 0 0 0 0 0 9.8944 -2.7763 -2.1080 C 0 0 0 0 0 0 8.1994 -0.9078 -2.2689 C 0 0 0 0 0 0 6.8616 -0.9433 -2.7124 C 0 0 0 0 0 0 5.8682 -0.2137 -2.0319 C 0 0 0 0 0 0 6.1885 0.5623 -0.9007 C 0 0 0 0 0 0 7.5334 0.5969 -0.4563 C 0 0 0 0 0 0 8.5276 -0.1327 -1.1366 C 0 0 0 0 0 0 5.1537 1.2428 -0.2982 O 0 0 0 0 0 0 5.4494 2.0351 0.8527 C 0 0 0 0 0 0 4.1693 2.7004 1.3644 C 0 0 0 0 0 0 4.2188 3.4050 2.3701 O 0 0 0 0 0 0 3.0575 2.4475 0.6527 N 0 0 0 0 0 0 1.7176 2.8831 0.8379 C 0 0 0 0 0 0 1.3291 3.8823 1.7833 C 0 0 0 0 0 0 -0.0237 4.2793 1.9165 C 0 0 0 0 0 0 -0.9576 3.6522 1.0784 C 0 0 0 0 0 0 -0.5916 2.6981 0.1663 C 0 0 0 0 0 0 0.7386 2.2808 0.0074 C 0 0 0 0 0 0 -1.8215 2.2643 -0.5389 C 0 0 0 0 0 0 -1.8583 1.4306 -1.4437 O 0 0 0 0 0 0 -2.8390 2.9847 -0.0067 N 0 0 0 0 0 0 -2.4258 3.8325 0.9649 C 0 0 0 0 0 0 -3.1038 4.6108 1.6355 O 0 0 0 0 0 0 -4.2424 2.8109 -0.3823 C 0 0 0 0 0 0 -4.9903 2.0082 0.6926 C 0 0 1 0 0 0 -5.0054 2.5482 1.6418 H 0 0 0 0 0 0 -6.4128 1.6100 0.3081 C 0 0 0 0 0 0 -6.6499 0.3243 1.0897 C 0 0 0 0 0 0 -5.2656 -0.0597 1.6195 C 0 0 0 0 0 0 -4.3602 0.7549 0.8897 O 0 0 0 0 0 0 9.8867 -0.0415 -4.2796 H 0 0 0 0 0 0 10.8794 -0.2237 -2.8370 H 0 0 0 0 0 0 11.0708 -1.3388 -4.1848 H 0 0 0 0 0 0 8.7890 -2.2142 -3.8391 H 0 0 0 0 0 0 9.1297 -3.4531 -1.7251 H 0 0 0 0 0 0 10.6186 -3.3769 -2.6587 H 0 0 0 0 0 0 10.4097 -2.3407 -1.2519 H 0 0 0 0 0 0 6.5878 -1.5302 -3.5770 H 0 0 0 0 0 0 4.8476 -0.2507 -2.3831 H 0 0 0 0 0 0 7.8330 1.1748 0.4043 H 0 0 0 0 0 0 9.5475 -0.0943 -0.7832 H 0 0 0 0 0 0 6.1715 2.8158 0.6088 H 0 0 0 0 0 0 5.8616 1.4167 1.6514 H 0 0 0 0 0 0 3.2300 1.8191 -0.1198 H 0 0 0 0 0 0 2.0536 4.3664 2.4203 H 0 0 0 0 0 0 -0.3274 5.0322 2.6303 H 0 0 0 0 0 0 0.9860 1.5238 -0.7238 H 0 0 0 0 0 0 -4.7103 3.7879 -0.5130 H 0 0 0 0 0 0 -4.3144 2.3046 -1.3467 H 0 0 0 0 0 0 -7.1396 2.3893 0.5389 H 0 0 0 0 0 0 -6.4733 1.4000 -0.7606 H 0 0 0 0 0 0 -7.0528 -0.4519 0.4382 H 0 0 0 0 0 0 -7.3521 0.4703 1.9111 H 0 0 0 0 0 0 -5.0419 -1.1185 1.4854 H 0 0 0 0 0 0 -5.1818 0.1738 2.6821 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02849876 > 27_R_32_26_29_28 > 20.9519 > 5.41254e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC02849876-901 $$$$ ZINC02852401 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.7748 4.8348 5.3803 C 0 0 0 0 0 0 0.2361 4.0693 4.5253 C 0 0 0 0 0 0 0.3207 4.7163 3.2661 O 0 0 0 0 0 0 1.1336 4.1735 2.2926 C 0 0 0 0 0 0 1.9578 3.0382 2.4905 C 0 0 0 0 0 0 2.7603 2.5493 1.4422 C 0 0 0 0 0 0 2.7516 3.1903 0.1902 C 0 0 0 0 0 0 1.9378 4.3193 -0.0168 C 0 0 0 0 0 0 1.1212 4.8080 1.0306 C 0 0 0 0 0 0 0.2836 5.9474 0.9158 N 0 0 0 0 0 0 -0.2251 6.5356 -0.1765 C 0 0 0 0 0 0 0.0111 6.1770 -1.3287 O 0 0 0 0 0 0 -1.1775 7.7176 0.0806 C 0 0 1 0 0 0 -0.6051 8.4935 0.5910 H 0 0 0 0 0 0 -1.8091 8.3069 -1.2009 C 0 0 0 0 0 0 -3.1688 7.6127 -1.3255 C 0 0 0 0 0 0 -3.4912 7.2664 0.1167 C 0 0 0 0 0 0 -4.6318 7.1057 0.5394 O 0 0 0 0 0 0 -2.3362 7.3296 0.8901 N 0 0 0 0 0 0 -2.2898 7.4869 2.6040 S 0 0 0 0 0 0 -3.1668 6.4651 3.1922 O 0 0 0 0 0 0 -0.8689 7.5482 2.9836 O 0 0 0 0 0 0 -3.0153 9.1046 2.8619 C 0 0 0 0 0 0 -2.1857 10.2422 2.9037 C 0 0 0 0 0 0 -2.7579 11.5159 3.0940 C 0 0 0 0 0 0 -4.1553 11.6479 3.2437 C 0 0 0 0 0 0 -4.9800 10.5031 3.2023 C 0 0 0 0 0 0 -4.4093 9.2287 3.0142 C 0 0 0 0 0 0 -4.7711 13.0170 3.4464 C 0 0 0 0 0 0 -0.8708 4.3893 6.3701 H 0 0 0 0 0 0 -0.4724 5.8748 5.5042 H 0 0 0 0 0 0 -1.7600 4.8305 4.9129 H 0 0 0 0 0 0 -0.0927 3.0359 4.4045 H 0 0 0 0 0 0 1.2097 4.0667 5.0175 H 0 0 0 0 0 0 1.9926 2.5252 3.4389 H 0 0 0 0 0 0 3.3857 1.6827 1.6002 H 0 0 0 0 0 0 3.3704 2.8189 -0.6137 H 0 0 0 0 0 0 1.9595 4.7984 -0.9837 H 0 0 0 0 0 0 -0.0557 6.2982 1.8083 H 0 0 0 0 0 0 -1.9531 9.3810 -1.0776 H 0 0 0 0 0 0 -1.2013 8.1768 -2.0973 H 0 0 0 0 0 0 -3.0968 6.6905 -1.9029 H 0 0 0 0 0 0 -3.9310 8.2527 -1.7699 H 0 0 0 0 0 0 -1.1166 10.1318 2.7952 H 0 0 0 0 0 0 -2.1208 12.3884 3.1275 H 0 0 0 0 0 0 -6.0512 10.5946 3.3141 H 0 0 0 0 0 0 -5.0311 8.3446 2.9769 H 0 0 0 0 0 0 -5.6719 12.9521 4.0576 H 0 0 0 0 0 0 -4.0743 13.6891 3.9483 H 0 0 0 0 0 0 -5.0398 13.4557 2.4851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02852401 > 13_R_19_11_15_14 > -44.9025 > 0.000105855 > 1 > 13_R_19_11_15_14 > 13_R_19_11_15_14 > ZINC02852401-902 $$$$ ZINC02853249 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.8717 -2.3034 -6.5091 C 0 0 0 0 0 0 5.9719 -2.9503 -5.1257 C 0 0 0 0 0 0 4.8370 -4.3545 -4.9740 S 0 0 0 0 0 0 5.0786 -4.9468 -3.3247 C 0 0 0 0 0 0 6.0323 -5.9659 -3.1291 C 0 0 0 0 0 0 6.2450 -6.5099 -1.8488 C 0 0 0 0 0 0 5.4996 -6.0374 -0.7537 C 0 0 0 0 0 0 4.5437 -5.0205 -0.9417 C 0 0 0 0 0 0 4.3220 -4.4636 -2.2229 C 0 0 0 0 0 0 3.3037 -3.3701 -2.3662 C 0 0 0 0 0 0 3.6301 -2.2403 -2.7265 O 0 0 0 0 0 0 2.0606 -3.7365 -2.0112 N 0 0 0 0 0 0 0.8698 -2.9641 -2.0282 C 0 0 0 0 0 0 -0.1802 -3.3624 -1.1715 C 0 0 0 0 0 0 -1.3912 -2.6426 -1.1474 C 0 0 0 0 0 0 -1.5565 -1.5223 -1.9831 C 0 0 0 0 0 0 -0.5336 -1.1405 -2.8709 C 0 0 0 0 0 0 0.6793 -1.8569 -2.8921 C 0 0 0 0 0 0 -3.0971 -0.6061 -1.9401 S 0 0 0 0 0 0 -4.1644 -1.5307 -1.5299 O 0 0 0 0 0 0 -3.2117 0.1676 -3.1852 O 0 0 0 0 0 0 -2.8772 0.5306 -0.6458 N 0 0 0 0 0 0 -2.2873 1.8576 -0.8839 C 0 0 0 0 0 0 -0.7507 1.8452 -0.9742 C 0 0 0 0 0 0 0.0044 1.0416 0.1030 C 0 0 0 0 0 0 -0.6986 0.9262 1.4660 C 0 0 0 0 0 0 -1.7629 -0.1856 1.4919 C 0 0 0 0 0 0 -3.0767 0.1454 0.7620 C 0 0 0 0 0 0 4.8627 -1.9338 -6.6940 H 0 0 0 0 0 0 6.5567 -1.4600 -6.5955 H 0 0 0 0 0 0 6.1173 -3.0172 -7.2956 H 0 0 0 0 0 0 5.7399 -2.2179 -4.3519 H 0 0 0 0 0 0 6.9892 -3.2969 -4.9423 H 0 0 0 0 0 0 6.5997 -6.3367 -3.9705 H 0 0 0 0 0 0 6.9795 -7.2900 -1.7095 H 0 0 0 0 0 0 5.6662 -6.4508 0.2311 H 0 0 0 0 0 0 3.9906 -4.6530 -0.0889 H 0 0 0 0 0 0 1.9823 -4.6808 -1.6702 H 0 0 0 0 0 0 -0.0658 -4.2164 -0.5197 H 0 0 0 0 0 0 -2.1973 -2.9371 -0.4912 H 0 0 0 0 0 0 -0.6846 -0.2984 -3.5303 H 0 0 0 0 0 0 1.4472 -1.5466 -3.5862 H 0 0 0 0 0 0 -2.6039 2.5389 -0.0937 H 0 0 0 0 0 0 -2.7043 2.2723 -1.8030 H 0 0 0 0 0 0 -0.4166 2.8825 -0.9280 H 0 0 0 0 0 0 -0.4421 1.4990 -1.9598 H 0 0 0 0 0 0 0.2188 0.0409 -0.2726 H 0 0 0 0 0 0 0.9829 1.5026 0.2432 H 0 0 0 0 0 0 0.0574 0.6779 2.2119 H 0 0 0 0 0 0 -1.1184 1.8835 1.7772 H 0 0 0 0 0 0 -2.0095 -0.3987 2.5328 H 0 0 0 0 0 0 -1.3383 -1.1109 1.1063 H 0 0 0 0 0 0 -3.5970 0.9518 1.2799 H 0 0 0 0 0 0 -3.7493 -0.7118 0.8115 H 0 0 0 0 0 0 1 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 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 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 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02853249 > 19.958 > 5.46528e-05 > 1 > ZINC02853249-903 $$$$ ZINC02854640 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.1866 -5.3616 10.2424 C 0 0 0 0 0 0 7.1197 -4.9298 9.2574 C 0 0 0 0 0 0 6.3433 -5.9005 8.5886 C 0 0 0 0 0 0 5.3546 -5.5015 7.6677 C 0 0 0 0 0 0 5.1435 -4.1315 7.4213 C 0 0 0 0 0 0 5.9182 -3.1570 8.0805 C 0 0 0 0 0 0 6.9081 -3.5581 8.9999 C 0 0 0 0 0 0 3.8739 -3.6224 6.2641 S 0 0 0 0 0 0 3.6549 -4.6927 5.2820 O 0 0 0 0 0 0 4.1771 -2.2561 5.8042 O 0 0 0 0 0 0 2.4797 -3.5080 7.2686 N 0 0 0 0 0 0 2.1046 -2.2283 7.8752 C 0 0 2 0 0 0 2.9956 -1.6245 8.0535 H 0 0 0 0 0 0 1.4834 -2.6299 9.2321 C 0 0 0 0 0 0 0.9620 -4.0551 9.0238 C 0 0 0 0 0 0 1.8569 -4.5727 7.9127 C 0 0 0 0 0 0 2.0976 -5.7627 7.7355 O 0 0 0 0 0 0 1.1638 -1.4129 6.9707 C 0 0 0 0 0 0 0.0067 -1.1970 7.3249 O 0 0 0 0 0 0 1.6925 -1.0055 5.8058 N 0 0 0 0 0 0 1.1079 -0.2592 4.7489 C 0 0 0 0 0 0 -0.0699 0.5138 4.8834 C 0 0 0 0 0 0 -0.5730 1.2388 3.7858 C 0 0 0 0 0 0 0.0921 1.2093 2.5425 C 0 0 0 0 0 0 1.2719 0.4466 2.4113 C 0 0 0 0 0 0 1.7764 -0.2785 3.5074 C 0 0 0 0 0 0 -0.4613 1.9939 1.3609 C 0 0 0 0 0 0 0.5189 3.0829 0.9002 C 0 0 0 0 0 0 -0.8615 1.0634 0.2063 C 0 0 0 0 0 0 9.1334 -5.5208 9.7256 H 0 0 0 0 0 0 8.3387 -4.6044 11.0122 H 0 0 0 0 0 0 7.9060 -6.2916 10.7379 H 0 0 0 0 0 0 6.5014 -6.9533 8.7761 H 0 0 0 0 0 0 4.7505 -6.2360 7.1527 H 0 0 0 0 0 0 5.7545 -2.1096 7.8741 H 0 0 0 0 0 0 7.5058 -2.8105 9.5021 H 0 0 0 0 0 0 2.2543 -2.6283 10.0036 H 0 0 0 0 0 0 0.6981 -1.9554 9.5765 H 0 0 0 0 0 0 1.0344 -4.6673 9.9226 H 0 0 0 0 0 0 -0.0710 -4.0564 8.6744 H 0 0 0 0 0 0 2.6350 -1.3450 5.6311 H 0 0 0 0 0 0 -0.6037 0.5717 5.8196 H 0 0 0 0 0 0 -1.4757 1.8190 3.9089 H 0 0 0 0 0 0 1.7956 0.4126 1.4675 H 0 0 0 0 0 0 2.6808 -0.8573 3.3831 H 0 0 0 0 0 0 -1.3690 2.4993 1.6945 H 0 0 0 0 0 0 1.4550 2.6572 0.5386 H 0 0 0 0 0 0 0.7582 3.7620 1.7191 H 0 0 0 0 0 0 0.0931 3.6787 0.0926 H 0 0 0 0 0 0 -0.0031 0.5240 -0.1944 H 0 0 0 0 0 0 -1.5911 0.3241 0.5384 H 0 0 0 0 0 0 -1.3113 1.6243 -0.6132 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 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 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 26 2 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 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02854640 > 12_R_11_18_14_13 > -42.3057 > 9.60162e-05 > 1 > 12_R_11_18_14_13 > 12_R_11_18_14_13 > ZINC02854640-904 $$$$ ZINC02855436 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.4072 -6.2959 3.5585 C 0 0 0 0 0 0 2.1502 -5.2899 2.2441 S 0 0 0 0 0 0 3.0382 -6.3691 1.1431 C 0 0 0 0 0 0 3.3283 -7.6978 1.5210 C 0 0 0 0 0 0 4.0317 -8.5465 0.6461 C 0 0 0 0 0 0 4.4491 -8.0702 -0.6097 C 0 0 0 0 0 0 4.1664 -6.7455 -0.9929 C 0 0 0 0 0 0 3.4598 -5.8834 -0.1190 C 0 0 0 0 0 0 3.1338 -4.5353 -0.4287 N 0 0 0 0 0 0 3.3927 -3.7828 -1.5091 C 0 0 0 0 0 0 4.0093 -4.1625 -2.5021 O 0 0 0 0 0 0 2.8623 -2.3473 -1.4596 C 0 0 0 0 0 0 2.2332 -2.1114 -0.1998 O 0 0 0 0 0 0 1.6912 -0.8700 0.0403 C 0 0 0 0 0 0 1.0763 -0.6814 1.2956 C 0 0 0 0 0 0 0.4950 0.5565 1.6338 C 0 0 0 0 0 0 0.5326 1.6178 0.7108 C 0 0 0 0 0 0 1.1343 1.4441 -0.5498 C 0 0 0 0 0 0 1.7148 0.2042 -0.8858 C 0 0 0 0 0 0 -0.1960 3.1995 1.1400 S 0 0 0 0 0 0 -0.5196 3.9180 -0.1010 O 0 0 0 0 0 0 -1.2107 2.9812 2.1811 O 0 0 0 0 0 0 1.1160 4.0412 1.8820 N 0 0 0 0 0 0 1.5702 3.6928 3.2304 C 0 0 0 0 0 0 3.0947 3.8195 3.1781 C 0 0 0 0 0 0 3.3343 4.8528 2.0801 C 0 0 0 0 0 0 2.2148 4.5750 1.0755 C 0 0 0 0 0 0 0.7762 -5.6726 4.1923 H 0 0 0 0 0 0 0.7895 -7.0873 3.1335 H 0 0 0 0 0 0 2.1781 -6.7445 4.1852 H 0 0 0 0 0 0 3.0230 -8.0823 2.4807 H 0 0 0 0 0 0 4.2524 -9.5629 0.9389 H 0 0 0 0 0 0 4.9893 -8.7198 -1.2836 H 0 0 0 0 0 0 4.5038 -6.4181 -1.9640 H 0 0 0 0 0 0 2.6181 -4.0500 0.2957 H 0 0 0 0 0 0 2.1526 -2.2116 -2.2770 H 0 0 0 0 0 0 3.6989 -1.6629 -1.6074 H 0 0 0 0 0 0 1.0481 -1.4969 2.0043 H 0 0 0 0 0 0 0.0178 0.6982 2.5926 H 0 0 0 0 0 0 1.1437 2.2652 -1.2520 H 0 0 0 0 0 0 2.1680 0.1046 -1.8604 H 0 0 0 0 0 0 1.1330 4.3976 3.9390 H 0 0 0 0 0 0 1.2491 2.6902 3.5144 H 0 0 0 0 0 0 3.5345 2.8639 2.8889 H 0 0 0 0 0 0 3.5262 4.1109 4.1363 H 0 0 0 0 0 0 4.3280 4.7811 1.6369 H 0 0 0 0 0 0 3.2203 5.8583 2.4878 H 0 0 0 0 0 0 2.5280 3.8276 0.3462 H 0 0 0 0 0 0 1.8969 5.4669 0.5333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 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 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02855436 > 4.85318 > 6.11521e-05 > 1 > ZINC02855436-905 $$$$ ZINC02858403 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.8242 -3.2203 0.5190 C 0 0 0 0 0 0 7.0865 -4.3828 0.1717 O 0 0 0 0 0 0 6.0071 -4.2392 -0.6722 C 0 0 0 0 0 0 5.2873 -5.4078 -0.9904 C 0 0 0 0 0 0 4.1692 -5.3579 -1.8450 C 0 0 0 0 0 0 3.7572 -4.1293 -2.3988 C 0 0 0 0 0 0 4.4671 -2.9533 -2.0828 C 0 0 0 0 0 0 5.5851 -3.0053 -1.2271 C 0 0 0 0 0 0 2.5513 -4.0703 -3.3146 C 0 0 0 0 0 0 1.0696 -3.7192 -2.3309 S 0 0 0 0 0 0 -0.1872 -3.7112 -3.6534 C 0 0 0 0 0 0 -1.6178 -3.4416 -3.1792 C 0 0 0 0 0 0 -2.5378 -3.5319 -3.9880 O 0 0 0 0 0 0 -1.7705 -3.1294 -1.8807 N 0 0 0 0 0 0 -2.9508 -2.8334 -1.1486 C 0 0 0 0 0 0 -2.8779 -2.9291 0.2589 C 0 0 0 0 0 0 -4.0043 -2.6383 1.0540 C 0 0 0 0 0 0 -5.2076 -2.2422 0.4407 C 0 0 0 0 0 0 -5.2896 -2.1245 -0.9590 C 0 0 0 0 0 0 -4.1634 -2.4176 -1.7537 C 0 0 0 0 0 0 -6.6449 -1.8831 1.4493 S 0 0 0 0 0 0 -6.1930 -1.5968 2.8190 O 0 0 0 0 0 0 -7.5037 -0.9363 0.7225 O 0 0 0 0 0 0 -7.4609 -3.4090 1.4846 N 0 0 0 0 0 0 -8.2846 -3.8188 0.3337 C 0 0 0 0 0 0 -9.7597 -3.9620 0.7400 C 0 0 0 0 0 0 -10.0972 -5.3123 1.3875 C 0 0 0 0 0 0 -9.3229 -5.5974 2.6821 C 0 0 0 0 0 0 -7.8087 -5.7423 2.4596 C 0 0 0 0 0 0 -7.0392 -4.4072 2.4876 C 0 0 0 0 0 0 8.2681 -2.7524 -0.3607 H 0 0 0 0 0 0 7.2001 -2.4932 1.0403 H 0 0 0 0 0 0 8.6371 -3.4975 1.1900 H 0 0 0 0 0 0 5.5979 -6.3528 -0.5694 H 0 0 0 0 0 0 3.6286 -6.2659 -2.0685 H 0 0 0 0 0 0 4.1530 -2.0041 -2.4921 H 0 0 0 0 0 0 6.1006 -2.0827 -1.0100 H 0 0 0 0 0 0 2.4320 -5.0180 -3.8413 H 0 0 0 0 0 0 2.6908 -3.2938 -4.0678 H 0 0 0 0 0 0 0.0761 -2.9539 -4.3921 H 0 0 0 0 0 0 -0.1717 -4.6744 -4.1642 H 0 0 0 0 0 0 -0.9066 -3.1686 -1.3558 H 0 0 0 0 0 0 -1.9595 -3.2313 0.7417 H 0 0 0 0 0 0 -3.9543 -2.7136 2.1305 H 0 0 0 0 0 0 -6.2153 -1.8051 -1.4148 H 0 0 0 0 0 0 -4.2517 -2.3067 -2.8242 H 0 0 0 0 0 0 -8.2180 -3.0511 -0.4378 H 0 0 0 0 0 0 -7.8904 -4.7256 -0.1248 H 0 0 0 0 0 0 -10.3763 -3.8528 -0.1529 H 0 0 0 0 0 0 -10.0469 -3.1401 1.3981 H 0 0 0 0 0 0 -9.9221 -6.1156 0.6709 H 0 0 0 0 0 0 -11.1657 -5.3356 1.6051 H 0 0 0 0 0 0 -9.7027 -6.5291 3.1032 H 0 0 0 0 0 0 -9.5259 -4.8267 3.4272 H 0 0 0 0 0 0 -7.6011 -6.3004 1.5463 H 0 0 0 0 0 0 -7.4084 -6.3598 3.2647 H 0 0 0 0 0 0 -5.9755 -4.6041 2.3517 H 0 0 0 0 0 0 -7.1351 -3.9558 3.4766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02858403 > 3.7651 > 8.90712e-05 > 1 > ZINC02858403-906 $$$$ ZINC02859715 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.2318 4.2332 1.3189 C 0 0 0 0 0 0 5.3913 3.2227 0.5652 C 0 0 0 0 0 0 5.9134 2.5723 -0.5672 C 0 0 0 0 0 0 5.1269 1.6379 -1.2629 C 0 0 0 0 0 0 3.8121 1.3411 -0.8405 C 0 0 0 0 0 0 3.2768 1.9940 0.2997 C 0 0 0 0 0 0 4.0803 2.9354 0.9934 C 0 0 0 0 0 0 1.9891 1.6789 0.6802 O 0 0 0 0 0 0 1.4395 2.3107 1.8367 C 0 0 0 0 0 0 0.0166 1.7975 2.0686 C 0 0 0 0 0 0 -0.6650 2.2826 2.9693 O 0 0 0 0 0 0 -0.3981 0.8322 1.2308 N 0 0 0 0 0 0 -1.6441 0.1556 1.1667 C 0 0 0 0 0 0 -1.9644 -0.4974 -0.0442 C 0 0 0 0 0 0 -3.1790 -1.1994 -0.1768 C 0 0 0 0 0 0 -4.0736 -1.2568 0.9084 C 0 0 0 0 0 0 -3.7580 -0.6285 2.1272 C 0 0 0 0 0 0 -2.5449 0.0764 2.2580 C 0 0 0 0 0 0 -5.6248 -2.1397 0.7384 S 0 0 0 0 0 0 -5.5101 -3.0715 -0.3930 O 0 0 0 0 0 0 -6.0427 -2.6101 2.0668 O 0 0 0 0 0 0 -6.7267 -0.8931 0.2652 N 0 0 0 0 0 0 -6.6264 -0.3640 -1.0994 C 0 0 0 0 0 0 -7.1522 0.0777 1.2802 C 0 0 0 0 0 0 2.9934 0.3171 -1.6273 C 0 0 0 0 0 0 2.7462 0.7823 -3.0710 C 0 0 0 0 0 0 3.6421 -1.0754 -1.5851 C 0 0 0 0 0 0 5.9783 5.2450 1.0015 H 0 0 0 0 0 0 6.0596 4.1558 2.3928 H 0 0 0 0 0 0 7.2952 4.0736 1.1379 H 0 0 0 0 0 0 6.9164 2.7855 -0.9083 H 0 0 0 0 0 0 5.5418 1.1459 -2.1300 H 0 0 0 0 0 0 3.7118 3.4561 1.8636 H 0 0 0 0 0 0 1.4013 3.3929 1.7045 H 0 0 0 0 0 0 2.0371 2.0868 2.7216 H 0 0 0 0 0 0 0.2854 0.6153 0.5189 H 0 0 0 0 0 0 -1.2854 -0.4611 -0.8840 H 0 0 0 0 0 0 -3.4309 -1.6971 -1.1021 H 0 0 0 0 0 0 -4.4478 -0.6948 2.9561 H 0 0 0 0 0 0 -2.3220 0.5398 3.2079 H 0 0 0 0 0 0 -6.5392 -1.1819 -1.8161 H 0 0 0 0 0 0 -7.5152 0.2116 -1.3585 H 0 0 0 0 0 0 -5.7493 0.2760 -1.1977 H 0 0 0 0 0 0 -7.4124 -0.4341 2.2079 H 0 0 0 0 0 0 -6.3522 0.7878 1.4907 H 0 0 0 0 0 0 -8.0327 0.6269 0.9460 H 0 0 0 0 0 0 2.0127 0.2131 -1.1658 H 0 0 0 0 0 0 3.6765 0.8840 -3.6299 H 0 0 0 0 0 0 2.1146 0.0754 -3.6095 H 0 0 0 0 0 0 2.2438 1.7501 -3.0861 H 0 0 0 0 0 0 3.7691 -1.4131 -0.5559 H 0 0 0 0 0 0 3.0252 -1.8129 -2.0990 H 0 0 0 0 0 0 4.6241 -1.0808 -2.0583 H 0 0 0 0 0 0 1 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 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02859715 > -3.01595 > 7.33356e-05 > 1 > ZINC02859715-907 $$$$ ZINC02862490 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -5.3759 -9.7100 -2.3012 C 0 0 0 0 0 0 -4.2132 -9.1898 -1.4462 C 0 0 0 0 0 0 -4.3216 -7.6894 -1.1453 C 0 0 0 0 0 0 -2.9052 -7.1409 -0.1250 S 0 0 0 0 0 0 -1.6925 -7.3025 -0.9392 O 0 0 0 0 0 0 -3.0138 -7.8210 1.1733 O 0 0 0 0 0 0 -3.1921 -5.3918 0.1250 C 0 0 0 0 0 0 -3.9568 -4.9609 1.2264 C 0 0 0 0 0 0 -4.2137 -3.5857 1.4021 C 0 0 0 0 0 0 -3.7095 -2.6466 0.4762 C 0 0 0 0 0 0 -2.9594 -3.0899 -0.6357 C 0 0 0 0 0 0 -2.7006 -4.4641 -0.8135 C 0 0 0 0 0 0 -3.9972 -1.1683 0.6620 C 0 0 0 0 0 0 -2.8463 -0.3738 0.4342 O 0 0 0 0 0 0 -2.9430 0.9642 0.5201 C 0 0 0 0 0 0 -3.9921 1.5491 0.7931 O 0 0 0 0 0 0 -1.6511 1.6574 0.2490 C 0 0 0 0 0 0 -0.4513 0.9393 0.0283 C 0 0 0 0 0 0 0.7538 1.6250 -0.2129 C 0 0 0 0 0 0 0.7724 3.0314 -0.2424 C 0 0 0 0 0 0 -0.4151 3.7651 -0.0419 C 0 0 0 0 0 0 -1.6211 3.0703 0.2158 C 0 0 0 0 0 0 -0.3199 5.1824 -0.0650 N 0 0 0 0 0 0 -1.2769 6.0878 -0.3294 C 0 0 0 0 0 0 -2.4341 5.8095 -0.6352 O 0 0 0 0 0 0 -0.8512 7.5607 -0.2595 C 0 0 0 0 0 0 -1.0030 8.2306 -1.6354 C 0 0 0 0 0 0 -1.6655 8.3048 0.8120 C 0 0 0 0 0 0 -5.4173 -9.2036 -3.2659 H 0 0 0 0 0 0 -5.2650 -10.7776 -2.4942 H 0 0 0 0 0 0 -6.3336 -9.5637 -1.8008 H 0 0 0 0 0 0 -3.2679 -9.3893 -1.9540 H 0 0 0 0 0 0 -4.1726 -9.7448 -0.5074 H 0 0 0 0 0 0 -5.2286 -7.4578 -0.5903 H 0 0 0 0 0 0 -4.3105 -7.0972 -2.0584 H 0 0 0 0 0 0 -4.3330 -5.6878 1.9324 H 0 0 0 0 0 0 -4.7944 -3.2547 2.2515 H 0 0 0 0 0 0 -2.5773 -2.3745 -1.3505 H 0 0 0 0 0 0 -2.1222 -4.8126 -1.6576 H 0 0 0 0 0 0 -4.3664 -0.9915 1.6734 H 0 0 0 0 0 0 -4.7898 -0.8774 -0.0291 H 0 0 0 0 0 0 -0.4394 -0.1413 0.0488 H 0 0 0 0 0 0 1.6664 1.0698 -0.3750 H 0 0 0 0 0 0 1.7072 3.5390 -0.4302 H 0 0 0 0 0 0 -2.5383 3.6131 0.3971 H 0 0 0 0 0 0 0.6004 5.5620 0.0817 H 0 0 0 0 0 0 0.2007 7.6096 0.0248 H 0 0 0 0 0 0 -0.6501 9.2616 -1.6135 H 0 0 0 0 0 0 -0.4318 7.7016 -2.3991 H 0 0 0 0 0 0 -2.0459 8.2435 -1.9565 H 0 0 0 0 0 0 -1.5647 7.8284 1.7879 H 0 0 0 0 0 0 -1.3339 9.3382 0.9131 H 0 0 0 0 0 0 -2.7278 8.3198 0.5628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02862490 > -9.85153 > 0.000115876 > 1 > ZINC02862490-908 $$$$ ZINC02865320 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5391 10.7365 7.4485 C 0 0 0 0 0 0 -0.6800 10.0171 7.3777 O 0 0 0 0 0 0 -0.5175 8.6412 7.6814 C 0 0 0 0 0 0 -1.8724 7.9410 7.5552 C 0 0 0 0 0 0 -1.7572 6.1847 7.9921 S 0 0 0 0 0 0 -3.3795 5.5525 7.6833 C 0 0 0 0 0 0 -4.3058 5.5829 8.7452 C 0 0 0 0 0 0 -5.6024 5.0626 8.5781 C 0 0 0 0 0 0 -5.9800 4.5051 7.3434 C 0 0 0 0 0 0 -5.0597 4.4701 6.2781 C 0 0 0 0 0 0 -3.7531 4.9903 6.4322 C 0 0 0 0 0 0 -2.8162 4.9461 5.2593 C 0 0 0 0 0 0 -2.3431 5.9766 4.7830 O 0 0 0 0 0 0 -2.6042 3.7086 4.7795 N 0 0 0 0 0 0 -1.7808 3.3036 3.6960 C 0 0 0 0 0 0 -2.0772 2.0686 3.0774 C 0 0 0 0 0 0 -1.2911 1.6014 2.0052 C 0 0 0 0 0 0 -0.1982 2.3658 1.5547 C 0 0 0 0 0 0 0.1240 3.5848 2.1793 C 0 0 0 0 0 0 -0.6647 4.0540 3.2483 C 0 0 0 0 0 0 0.7965 1.7763 0.1838 S 0 0 0 0 0 0 0.5934 0.3264 0.0487 O 0 0 0 0 0 0 2.1452 2.3487 0.3021 O 0 0 0 0 0 0 0.0501 2.5197 -1.1837 N 0 0 0 0 0 0 -1.2446 2.0511 -1.6833 C 0 0 0 0 0 0 -1.9897 3.3213 -2.1010 C 0 0 0 0 0 0 -0.8706 4.2991 -2.4506 C 0 0 0 0 0 0 0.2370 3.9459 -1.4567 C 0 0 0 0 0 0 0.3603 11.7849 7.2094 H 0 0 0 0 0 0 0.9690 10.6890 8.4499 H 0 0 0 0 0 0 1.2684 10.3495 6.7355 H 0 0 0 0 0 0 -0.1297 8.5261 8.6948 H 0 0 0 0 0 0 0.2007 8.1852 6.9978 H 0 0 0 0 0 0 -2.2445 8.0326 6.5344 H 0 0 0 0 0 0 -2.6050 8.4182 8.2061 H 0 0 0 0 0 0 -4.0161 6.0043 9.6970 H 0 0 0 0 0 0 -6.3055 5.0925 9.3980 H 0 0 0 0 0 0 -6.9782 4.1114 7.2119 H 0 0 0 0 0 0 -5.3701 4.0574 5.3286 H 0 0 0 0 0 0 -3.1230 2.9836 5.2478 H 0 0 0 0 0 0 -2.9123 1.4708 3.4129 H 0 0 0 0 0 0 -1.5153 0.6594 1.5260 H 0 0 0 0 0 0 0.9780 4.1511 1.8366 H 0 0 0 0 0 0 -0.3886 4.9871 3.7182 H 0 0 0 0 0 0 -1.0720 1.3890 -2.5329 H 0 0 0 0 0 0 -1.7855 1.4869 -0.9228 H 0 0 0 0 0 0 -2.5653 3.7058 -1.2578 H 0 0 0 0 0 0 -2.6791 3.1526 -2.9289 H 0 0 0 0 0 0 -1.1804 5.3426 -2.3853 H 0 0 0 0 0 0 -0.5230 4.1151 -3.4683 H 0 0 0 0 0 0 0.1199 4.5134 -0.5333 H 0 0 0 0 0 0 1.2379 4.1359 -1.8475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 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 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02865320 > 25.602 > 6.10953e-05 > 1 > ZINC02865320-909 $$$$ ZINC02865327 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.3373 -0.1940 -7.1682 C 0 0 0 0 0 0 7.2926 -1.0091 -6.0096 O 0 0 0 0 0 0 6.3003 -2.0190 -6.0935 C 0 0 0 0 0 0 6.3042 -2.8289 -4.7950 C 0 0 0 0 0 0 5.1020 -4.1853 -4.8531 S 0 0 0 0 0 0 5.1892 -4.9128 -3.2436 C 0 0 0 0 0 0 6.1094 -5.9626 -3.0500 C 0 0 0 0 0 0 6.2041 -6.6096 -1.8041 C 0 0 0 0 0 0 5.3741 -6.2094 -0.7417 C 0 0 0 0 0 0 4.4513 -5.1621 -0.9279 C 0 0 0 0 0 0 4.3461 -4.5026 -2.1751 C 0 0 0 0 0 0 3.3595 -3.3790 -2.3158 C 0 0 0 0 0 0 3.7257 -2.2432 -2.6132 O 0 0 0 0 0 0 2.0918 -3.7312 -2.0416 N 0 0 0 0 0 0 0.9206 -2.9298 -2.0779 C 0 0 0 0 0 0 -0.1797 -3.3448 -1.2953 C 0 0 0 0 0 0 -1.3743 -2.5978 -1.2938 C 0 0 0 0 0 0 -1.4729 -1.4333 -2.0780 C 0 0 0 0 0 0 -0.3985 -1.0325 -2.8937 C 0 0 0 0 0 0 0.7979 -1.7762 -2.8920 C 0 0 0 0 0 0 -2.9934 -0.4833 -2.0644 S 0 0 0 0 0 0 -4.0997 -1.4011 -1.7545 O 0 0 0 0 0 0 -3.0284 0.3534 -3.2730 O 0 0 0 0 0 0 -2.8142 0.5823 -0.7050 N 0 0 0 0 0 0 -2.1842 1.9047 -0.8463 C 0 0 0 0 0 0 -0.6455 1.8595 -0.8612 C 0 0 0 0 0 0 0.0367 0.9851 0.2095 C 0 0 0 0 0 0 -0.7364 0.8194 1.5287 C 0 0 0 0 0 0 -1.8246 -0.2662 1.4457 C 0 0 0 0 0 0 -3.0926 0.1328 0.6699 C 0 0 0 0 0 0 7.5685 -0.7825 -8.0572 H 0 0 0 0 0 0 6.3887 0.3210 -7.3260 H 0 0 0 0 0 0 8.1144 0.5619 -7.0546 H 0 0 0 0 0 0 6.5044 -2.6727 -6.9431 H 0 0 0 0 0 0 5.3171 -1.5714 -6.2483 H 0 0 0 0 0 0 6.0710 -2.1791 -3.9512 H 0 0 0 0 0 0 7.2953 -3.2447 -4.6135 H 0 0 0 0 0 0 6.7435 -6.2767 -3.8665 H 0 0 0 0 0 0 6.9144 -7.4121 -1.6655 H 0 0 0 0 0 0 5.4510 -6.7012 0.2179 H 0 0 0 0 0 0 3.8341 -4.8512 -0.0969 H 0 0 0 0 0 0 1.9761 -4.6876 -1.7483 H 0 0 0 0 0 0 -0.1170 -4.2328 -0.6832 H 0 0 0 0 0 0 -2.2186 -2.9051 -0.6939 H 0 0 0 0 0 0 -0.4976 -0.1547 -3.5153 H 0 0 0 0 0 0 1.6063 -1.4495 -3.5304 H 0 0 0 0 0 0 -2.5252 2.5535 -0.0391 H 0 0 0 0 0 0 -2.5452 2.3744 -1.7626 H 0 0 0 0 0 0 -0.2917 2.8848 -0.7457 H 0 0 0 0 0 0 -0.2951 1.5555 -1.8468 H 0 0 0 0 0 0 0.2478 -0.0005 -0.2055 H 0 0 0 0 0 0 1.0167 1.4147 0.4209 H 0 0 0 0 0 0 -0.0244 0.5159 2.2972 H 0 0 0 0 0 0 -1.1502 1.7699 1.8672 H 0 0 0 0 0 0 -2.1278 -0.5246 2.4610 H 0 0 0 0 0 0 -1.4016 -1.1811 1.0348 H 0 0 0 0 0 0 -3.6203 0.9251 1.2020 H 0 0 0 0 0 0 -3.7856 -0.7090 0.6430 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 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 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02865327 > 22.4559 > 6.17219e-05 > 1 > ZINC02865327-910 $$$$ ZINC02866604 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0012 3.0607 3.9935 C 0 0 0 0 0 0 -0.7138 3.0219 2.6067 O 0 0 0 0 0 0 -1.8404 2.6597 1.8250 C 0 0 0 0 0 0 -1.4421 2.6671 0.3398 C 0 0 0 0 0 0 -0.2446 1.8293 0.0987 N 0 0 0 0 0 0 0.9629 2.4570 -0.0196 C 0 0 0 0 0 0 1.0968 3.6845 -0.0484 O 0 0 0 0 0 0 2.1526 1.5632 -0.1065 C 0 0 0 0 0 0 3.5413 1.9203 -0.1374 C 0 0 0 0 0 0 4.3492 0.8159 -0.2402 C 0 0 0 0 0 0 3.4306 -0.6611 -0.2993 S 0 0 0 0 0 0 1.9214 0.2195 -0.1775 C 0 0 0 0 0 0 0.6730 -0.3226 -0.1556 N 0 0 0 0 0 0 -0.4207 0.4684 0.0507 C 0 0 0 0 0 0 -1.5402 -0.0335 0.1919 O 0 0 0 0 0 0 0.5083 -1.7820 -0.3119 C 0 0 0 0 0 0 0.6801 -2.2304 -1.7689 C 0 0 0 0 0 0 0.5294 -1.4184 -2.6808 O 0 0 0 0 0 0 0.9685 -3.5311 -1.9457 N 0 0 0 0 0 0 1.2139 -4.2418 -3.1522 C 0 0 0 0 0 0 1.1024 -5.6486 -3.1088 C 0 0 0 0 0 0 1.3512 -6.4226 -4.2590 C 0 0 0 0 0 0 1.7227 -5.7965 -5.4633 C 0 0 0 0 0 0 1.8489 -4.3957 -5.5138 C 0 0 0 0 0 0 1.6004 -3.6202 -4.3648 C 0 0 0 0 0 0 5.8404 0.8332 -0.3085 C 0 0 0 0 0 0 6.3741 2.2347 -0.6521 C 0 0 0 0 0 0 5.6387 3.3290 0.1462 C 0 0 0 0 0 0 4.1140 3.3150 -0.0960 C 0 0 0 0 0 0 -1.7770 3.7946 4.2159 H 0 0 0 0 0 0 -1.3267 2.0851 4.3570 H 0 0 0 0 0 0 -0.1044 3.3428 4.5452 H 0 0 0 0 0 0 -2.6574 3.3641 1.9896 H 0 0 0 0 0 0 -2.2014 1.6748 2.1252 H 0 0 0 0 0 0 -1.2991 3.6997 0.0184 H 0 0 0 0 0 0 -2.2795 2.3169 -0.2664 H 0 0 0 0 0 0 1.2354 -2.2946 0.3178 H 0 0 0 0 0 0 -0.4602 -2.1459 0.0336 H 0 0 0 0 0 0 0.9741 -4.0879 -1.1073 H 0 0 0 0 0 0 0.8174 -6.1493 -2.1952 H 0 0 0 0 0 0 1.2563 -7.4979 -4.2178 H 0 0 0 0 0 0 1.9132 -6.3889 -6.3468 H 0 0 0 0 0 0 2.1388 -3.9112 -6.4349 H 0 0 0 0 0 0 1.7196 -2.5494 -4.4367 H 0 0 0 0 0 0 6.2400 0.5184 0.6561 H 0 0 0 0 0 0 6.1945 0.1076 -1.0417 H 0 0 0 0 0 0 7.4498 2.2823 -0.4794 H 0 0 0 0 0 0 6.2238 2.4225 -1.7162 H 0 0 0 0 0 0 5.8261 3.1606 1.2075 H 0 0 0 0 0 0 6.0444 4.3151 -0.0819 H 0 0 0 0 0 0 3.6256 3.9118 0.6754 H 0 0 0 0 0 0 3.8993 3.8152 -1.0411 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 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 18 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 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02866604 > -14.2532 > 7.98516e-05 > 1 > ZINC02866604-911 $$$$ ZINC02868636 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 10.2010 -3.2214 1.1287 C 0 0 0 0 0 0 10.0694 -2.0287 0.1672 C 0 0 0 0 0 0 8.6810 -1.3873 0.1751 C 0 0 0 0 0 0 7.7743 -1.8025 0.8995 O 0 0 0 0 0 0 8.6028 -0.3499 -0.6859 O 0 0 0 0 0 0 7.4323 0.3549 -0.8365 C 0 0 0 0 0 0 7.4438 1.7467 -0.6163 C 0 0 0 0 0 0 6.2679 2.5047 -0.7824 C 0 0 0 0 0 0 5.0612 1.8813 -1.1680 C 0 0 0 0 0 0 5.0572 0.4893 -1.4205 C 0 0 0 0 0 0 6.2345 -0.2671 -1.2570 C 0 0 0 0 0 0 3.8188 2.7067 -1.3454 C 0 0 0 0 0 0 3.8944 3.8695 -1.7368 O 0 0 0 0 0 0 2.6865 2.0956 -0.9583 N 0 0 0 0 0 0 1.3467 2.5659 -1.0040 C 0 0 0 0 0 0 0.9207 3.6422 -1.8418 C 0 0 0 0 0 0 -0.4312 4.0628 -1.8636 C 0 0 0 0 0 0 -1.3273 3.3713 -1.0345 C 0 0 0 0 0 0 -0.9278 2.3329 -0.2385 C 0 0 0 0 0 0 0.4027 1.8884 -0.1910 C 0 0 0 0 0 0 -2.1253 1.8456 0.4849 C 0 0 0 0 0 0 -2.1230 0.9115 1.2863 O 0 0 0 0 0 0 -3.1693 2.6184 0.0826 N 0 0 0 0 0 0 -2.7844 3.5565 -0.8257 C 0 0 0 0 0 0 -3.4688 4.4081 -1.3918 O 0 0 0 0 0 0 -4.5443 2.4353 0.5876 C 0 0 0 0 0 0 -5.5347 2.0309 -0.5285 C 0 0 0 0 0 0 -6.9397 1.7849 0.0446 C 0 0 0 0 0 0 -7.4479 3.0118 0.8197 C 0 0 0 0 0 0 -6.4647 3.4183 1.9298 C 0 0 0 0 0 0 -5.0581 3.6700 1.3633 C 0 0 0 0 0 0 10.0075 -2.9210 2.1593 H 0 0 0 0 0 0 9.4954 -4.0135 0.8748 H 0 0 0 0 0 0 11.2046 -3.6442 1.0884 H 0 0 0 0 0 0 10.2924 -2.3479 -0.8508 H 0 0 0 0 0 0 10.8004 -1.2629 0.4261 H 0 0 0 0 0 0 8.3590 2.2369 -0.3177 H 0 0 0 0 0 0 6.2904 3.5723 -0.6110 H 0 0 0 0 0 0 4.1592 -0.0100 -1.7545 H 0 0 0 0 0 0 6.2180 -1.3299 -1.4518 H 0 0 0 0 0 0 2.8298 1.1941 -0.5332 H 0 0 0 0 0 0 1.6177 4.1598 -2.4848 H 0 0 0 0 0 0 -0.7632 4.8784 -2.4908 H 0 0 0 0 0 0 0.6771 1.0646 0.4533 H 0 0 0 0 0 0 -4.5358 1.6088 1.3018 H 0 0 0 0 0 0 -5.5962 2.8104 -1.2894 H 0 0 0 0 0 0 -5.1860 1.1299 -1.0351 H 0 0 0 0 0 0 -6.9204 0.9165 0.7047 H 0 0 0 0 0 0 -7.6325 1.5423 -0.7621 H 0 0 0 0 0 0 -8.4278 2.8005 1.2496 H 0 0 0 0 0 0 -7.5880 3.8468 0.1315 H 0 0 0 0 0 0 -6.4211 2.6335 2.6863 H 0 0 0 0 0 0 -6.8265 4.3137 2.4365 H 0 0 0 0 0 0 -4.3762 3.9146 2.1789 H 0 0 0 0 0 0 -5.0915 4.5461 0.7138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02868636 > 47.9243 > 0.000113866 > 1 > ZINC02868636-912 $$$$ ZINC02868962 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.0800 2.4000 0.5902 C 0 0 0 0 0 0 -0.7153 1.9629 0.0911 C 0 0 0 0 0 0 0.3711 2.8613 0.1473 C 0 0 0 0 0 0 1.6359 2.4597 -0.3190 C 0 0 0 0 0 0 1.8297 1.1651 -0.8327 C 0 0 0 0 0 0 0.7467 0.2654 -0.8862 C 0 0 0 0 0 0 -0.5366 0.6587 -0.4263 C 0 0 0 0 0 0 -1.6432 -0.1602 -0.4502 O 0 0 0 0 0 0 -1.5012 -1.4896 -0.9506 C 0 0 0 0 0 0 -2.8499 -2.2099 -0.8745 C 0 0 0 0 0 0 -2.9483 -3.3548 -1.3094 O 0 0 0 0 0 0 -3.8523 -1.5097 -0.3218 N 0 0 0 0 0 0 -5.2111 -1.8493 -0.0950 C 0 0 0 0 0 0 -5.7880 -3.1096 -0.3864 C 0 0 0 0 0 0 -7.1518 -3.3412 -0.1178 C 0 0 0 0 0 0 -7.9471 -2.3226 0.4420 C 0 0 0 0 0 0 -7.3763 -1.0691 0.7345 C 0 0 0 0 0 0 -6.0144 -0.8360 0.4668 C 0 0 0 0 0 0 -5.4677 0.3720 0.7499 F 0 0 0 0 0 0 3.0042 3.6144 -0.2827 S 0 0 0 0 0 0 2.7008 4.6947 0.6667 O 0 0 0 0 0 0 4.2529 2.8457 -0.1919 O 0 0 0 0 0 0 2.9633 4.2880 -1.8619 N 0 0 2 0 0 0 1.8556 5.1505 -2.2756 C 0 0 0 0 0 0 0.9158 4.3966 -3.2372 C 0 0 0 0 0 0 -0.2187 5.3091 -3.7290 C 0 0 0 0 0 0 0.3349 6.5859 -4.3830 C 0 0 0 0 0 0 1.2773 7.3364 -3.4274 C 0 0 0 0 0 0 2.4124 6.4266 -2.9306 C 0 0 0 0 0 0 -2.8152 2.3370 -0.2126 H 0 0 0 0 0 0 -2.4087 1.7547 1.4054 H 0 0 0 0 0 0 -2.0650 3.4268 0.9566 H 0 0 0 0 0 0 0.2485 3.8607 0.5398 H 0 0 0 0 0 0 2.8095 0.8702 -1.1796 H 0 0 0 0 0 0 0.9301 -0.7209 -1.2844 H 0 0 0 0 0 0 -1.1716 -1.4778 -1.9905 H 0 0 0 0 0 0 -0.7745 -2.0496 -0.3603 H 0 0 0 0 0 0 -3.5873 -0.5773 -0.0318 H 0 0 0 0 0 0 -5.2092 -3.9143 -0.8132 H 0 0 0 0 0 0 -7.5863 -4.3050 -0.3424 H 0 0 0 0 0 0 -8.9926 -2.5028 0.6474 H 0 0 0 0 0 0 -7.9793 -0.2834 1.1646 H 0 0 0 0 0 0 3.2887 3.6266 -2.5628 H 0 0 0 0 0 0 1.2920 5.4463 -1.3884 H 0 0 0 0 0 0 1.4771 4.0289 -4.0973 H 0 0 0 0 0 0 0.4874 3.5206 -2.7496 H 0 0 0 0 0 0 -0.8615 5.5771 -2.8892 H 0 0 0 0 0 0 -0.8482 4.7707 -4.4384 H 0 0 0 0 0 0 -0.4870 7.2377 -4.6825 H 0 0 0 0 0 0 0.8707 6.3276 -5.2976 H 0 0 0 0 0 0 0.7114 7.7109 -2.5731 H 0 0 0 0 0 0 1.6951 8.2117 -3.9260 H 0 0 0 0 0 0 3.0335 6.9702 -2.2167 H 0 0 0 0 0 0 3.0616 6.1663 -3.7678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 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 20 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 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 43 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02868962 > -8.79469 > 5.39854e-05 > 1 > 23_S_20_24_43 > 23_S_20_24_43 > ZINC02868962-913 $$$$ ZINC02870291 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4230 -0.3249 0.1091 C 0 0 0 0 0 0 2.3332 0.5387 1.3790 C 0 0 2 0 0 0 3.2009 0.3073 1.9976 H 0 0 0 0 0 0 1.0668 0.2789 2.2161 C 0 0 0 0 0 0 -0.2124 0.8024 1.5448 C 0 0 0 0 0 0 -0.0820 2.1830 1.2893 O 0 0 0 0 0 0 1.1613 2.6966 0.3844 P 0 0 2 0 0 0 0.9806 2.5321 -1.0852 O 0 0 0 0 0 0 2.4159 1.9160 1.0604 O 0 0 0 0 0 0 1.3673 4.4768 0.9106 C 0 0 1 0 0 0 1.2609 4.5088 1.9939 H 0 0 0 0 0 0 2.7723 4.9352 0.5345 C 0 0 0 0 0 0 3.2189 4.9101 -0.8058 C 0 0 0 0 0 0 4.5178 5.3464 -1.1323 C 0 0 0 0 0 0 5.3921 5.8242 -0.1291 C 0 0 0 0 0 0 4.9355 5.8585 1.2089 C 0 0 0 0 0 0 3.6370 5.4214 1.5374 C 0 0 0 0 0 0 6.7549 6.2806 -0.4718 N 0 3 0 0 0 0 7.4783 6.6785 0.4363 O 0 0 0 0 0 0 7.1026 6.2391 -1.6479 O 0 5 0 0 0 0 0.3498 5.2933 0.2663 N 0 0 0 0 0 0 -0.9327 5.3190 0.6670 C 0 0 0 0 0 0 -1.2786 5.4422 2.0296 C 0 0 0 0 0 0 -2.6314 5.4499 2.4200 C 0 0 0 0 0 0 -3.6547 5.3365 1.4545 C 0 0 0 0 0 0 -3.3059 5.2200 0.0926 C 0 0 0 0 0 0 -1.9533 5.2136 -0.2986 C 0 0 0 0 0 0 -5.1192 5.3419 1.8704 C 0 0 0 0 0 0 -5.4533 4.1393 2.7654 C 0 0 0 0 0 0 -5.5109 6.6708 2.5334 C 0 0 0 0 0 0 1.6044 -0.1307 -0.5840 H 0 0 0 0 0 0 3.3515 -0.1229 -0.4257 H 0 0 0 0 0 0 2.4084 -1.3875 0.3521 H 0 0 0 0 0 0 1.1768 0.7666 3.1855 H 0 0 0 0 0 0 0.9682 -0.7872 2.4237 H 0 0 0 0 0 0 -1.0768 0.6419 2.1887 H 0 0 0 0 0 0 -0.4096 0.2806 0.6074 H 0 0 0 0 0 0 2.5696 4.5519 -1.5928 H 0 0 0 0 0 0 4.8428 5.3140 -2.1624 H 0 0 0 0 0 0 5.5846 6.2257 1.9908 H 0 0 0 0 0 0 3.3071 5.4634 2.5654 H 0 0 0 0 0 0 0.4191 5.1260 -0.7289 H 0 0 0 0 0 0 -0.5171 5.5447 2.7873 H 0 0 0 0 0 0 -2.8793 5.5468 3.4663 H 0 0 0 0 0 0 -4.0729 5.1330 -0.6628 H 0 0 0 0 0 0 -1.7113 5.1169 -1.3470 H 0 0 0 0 0 0 -5.7214 5.2455 0.9655 H 0 0 0 0 0 0 -6.5150 4.1159 3.0120 H 0 0 0 0 0 0 -5.2115 3.2021 2.2629 H 0 0 0 0 0 0 -4.8968 4.1660 3.7024 H 0 0 0 0 0 0 -5.3090 7.5112 1.8683 H 0 0 0 0 0 0 -6.5736 6.6914 2.7755 H 0 0 0 0 0 0 -4.9582 6.8402 3.4576 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 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 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02870291 > 2_R_9_4_1_3 > 7_S_9_6_8_10 > 10_S_7_21_12_11 > -4.25134 > 6.84051e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_8_10 > 10_S_7_21_12_11 > 2_R_9_4_1_3 > 7_S_9_6_8_10 > 10_S_7_21_12_11 > ZINC02870291-914 $$$$ ZINC02870402 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2469 -1.9779 10.0928 C 0 0 0 0 0 0 1.5851 -2.1459 8.8479 O 0 0 0 0 0 0 1.6499 -1.1234 7.9261 C 0 0 0 0 0 0 0.9776 -1.3295 6.7068 C 0 0 0 0 0 0 0.9812 -0.3459 5.6951 C 0 0 0 0 0 0 1.6746 0.8630 5.9196 C 0 0 0 0 0 0 2.3556 1.0968 7.1285 C 0 0 0 0 0 0 2.3404 0.0969 8.1326 C 0 0 0 0 0 0 3.0005 2.3092 7.2456 O 0 0 0 0 0 0 3.6966 2.5887 8.4517 C 0 0 0 0 0 0 0.2750 -0.5787 4.4344 C 0 0 0 0 0 0 0.2035 0.3053 3.4264 N 0 0 0 0 0 0 0.6012 1.2259 3.3735 H 0 0 0 0 0 0 -0.5253 -0.3140 2.4959 C 0 0 0 0 0 0 -0.9079 -1.5332 2.8714 N 0 0 0 0 0 0 -0.3848 -1.7063 4.1389 N 0 0 0 0 0 0 -0.8896 0.4651 0.9654 S 0 0 0 0 0 0 -1.9501 -0.8285 0.2338 C 0 0 0 0 0 0 -2.4549 -0.5129 -1.1736 C 0 0 0 0 0 0 -3.4684 -1.0747 -1.5818 O 0 0 0 0 0 0 -1.7202 0.3566 -1.8904 N 0 0 0 0 0 0 -1.8781 0.8338 -3.2276 C 0 0 0 0 0 0 -3.1423 0.7884 -3.8691 C 0 0 0 0 0 0 -3.3094 1.2614 -5.1811 C 0 0 0 0 0 0 -2.2157 1.7988 -5.8747 C 0 0 0 0 0 0 -0.9585 1.8693 -5.2498 C 0 0 0 0 0 0 -0.7622 1.4001 -3.9241 C 0 0 0 0 0 0 0.6088 1.5198 -3.3099 C 0 0 0 0 0 0 0.8593 1.2967 -2.1221 O 0 0 0 0 0 0 1.5565 1.9008 -4.1891 O 0 0 0 0 0 0 2.8963 2.0465 -3.7514 C 0 0 0 0 0 0 1.8440 -1.1294 10.6473 H 0 0 0 0 0 0 2.0976 -2.8694 10.7018 H 0 0 0 0 0 0 3.3215 -1.8472 9.9587 H 0 0 0 0 0 0 0.4511 -2.2609 6.5513 H 0 0 0 0 0 0 1.6959 1.6336 5.1650 H 0 0 0 0 0 0 2.8583 0.2650 9.0618 H 0 0 0 0 0 0 4.1460 3.5795 8.3862 H 0 0 0 0 0 0 3.0234 2.5889 9.3101 H 0 0 0 0 0 0 4.5019 1.8730 8.6226 H 0 0 0 0 0 0 -2.8101 -0.9934 0.8841 H 0 0 0 0 0 0 -1.3982 -1.7679 0.1907 H 0 0 0 0 0 0 -0.8765 0.6652 -1.4188 H 0 0 0 0 0 0 -4.0146 0.3968 -3.3682 H 0 0 0 0 0 0 -4.2807 1.2117 -5.6514 H 0 0 0 0 0 0 -2.3418 2.1635 -6.8842 H 0 0 0 0 0 0 -0.1456 2.3011 -5.8150 H 0 0 0 0 0 0 3.5278 2.3561 -4.5839 H 0 0 0 0 0 0 2.9693 2.8022 -2.9682 H 0 0 0 0 0 0 3.2827 1.1034 -3.3626 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 11 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 1 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 18 19 1 0 0 0 18 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 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02870402 > -10.7159 > 0.000103849 > 1 > ZINC02870402-915 $$$$ ZINC02871134 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -11.0519 6.3962 3.8823 C 0 0 0 0 0 0 -9.7528 5.9263 3.2616 C 0 0 0 0 0 0 -8.6600 6.8089 3.1517 C 0 0 0 0 0 0 -7.4513 6.3694 2.5791 C 0 0 0 0 0 0 -7.3178 5.0458 2.1085 C 0 0 0 0 0 0 -8.4176 4.1651 2.2231 C 0 0 0 0 0 0 -9.6268 4.6020 2.7970 C 0 0 0 0 0 0 -6.1458 4.6454 1.5645 N 0 0 0 0 0 0 -5.3757 3.5444 2.1662 C 0 0 1 0 0 0 -4.3218 3.7579 1.9847 H 0 0 0 0 0 0 -5.4834 3.4862 3.7080 C 0 0 0 0 0 0 -5.6642 2.1754 1.5263 C 0 0 0 0 0 0 -6.5037 1.4299 2.0310 O 0 0 0 0 0 0 -4.9657 1.8643 0.4230 N 0 0 0 0 0 0 -5.0396 0.6817 -0.3678 C 0 0 0 0 0 0 -6.2907 0.0611 -0.6056 C 0 0 0 0 0 0 -6.3875 -1.0785 -1.4231 C 0 0 0 0 0 0 -5.2360 -1.6062 -2.0295 C 0 0 0 0 0 0 -3.9878 -0.9960 -1.8100 C 0 0 0 0 0 0 -3.8670 0.1417 -0.9749 C 0 0 0 0 0 0 -2.5030 0.7526 -0.7709 C 0 0 0 0 0 0 -2.3447 1.9679 -0.6754 O 0 0 0 0 0 0 -1.4975 -0.1198 -0.6392 N 0 0 0 0 0 0 -0.1148 0.2609 -0.3926 C 0 0 0 0 0 0 0.8019 -0.9749 -0.3166 C 0 0 0 0 0 0 2.2643 -0.5535 -0.1162 C 0 0 0 0 0 0 0.3654 -1.9605 0.7822 C 0 0 0 0 0 0 -5.5883 5.2431 0.0244 S 0 0 0 0 0 0 -5.6418 6.7083 0.0969 O 0 0 0 0 0 0 -4.3328 4.5493 -0.2901 O 0 0 0 0 0 0 -6.8750 4.6604 -1.1179 C 0 0 0 0 0 0 -11.2068 7.4605 3.7022 H 0 0 0 0 0 0 -11.9021 5.8576 3.4628 H 0 0 0 0 0 0 -11.0360 6.2285 4.9594 H 0 0 0 0 0 0 -8.7404 7.8265 3.5055 H 0 0 0 0 0 0 -6.6210 7.0569 2.5009 H 0 0 0 0 0 0 -8.3485 3.1473 1.8710 H 0 0 0 0 0 0 -10.4547 3.9128 2.8792 H 0 0 0 0 0 0 -4.8251 2.7173 4.1135 H 0 0 0 0 0 0 -5.1934 4.4360 4.1572 H 0 0 0 0 0 0 -6.4934 3.2504 4.0443 H 0 0 0 0 0 0 -4.2439 2.5309 0.1512 H 0 0 0 0 0 0 -7.1952 0.4567 -0.1666 H 0 0 0 0 0 0 -7.3497 -1.5404 -1.5908 H 0 0 0 0 0 0 -5.3119 -2.4747 -2.6684 H 0 0 0 0 0 0 -3.1186 -1.4066 -2.3030 H 0 0 0 0 0 0 -1.7229 -1.1007 -0.6695 H 0 0 0 0 0 0 0.2163 0.9290 -1.1905 H 0 0 0 0 0 0 -0.0614 0.8331 0.5358 H 0 0 0 0 0 0 0.7453 -1.4963 -1.2738 H 0 0 0 0 0 0 2.4007 -0.0252 0.8282 H 0 0 0 0 0 0 2.9284 -1.4184 -0.1116 H 0 0 0 0 0 0 2.5973 0.1085 -0.9165 H 0 0 0 0 0 0 1.0391 -2.8167 0.8309 H 0 0 0 0 0 0 0.3672 -1.4841 1.7634 H 0 0 0 0 0 0 -0.6363 -2.3525 0.6070 H 0 0 0 0 0 0 -7.8282 5.0931 -0.8223 H 0 0 0 0 0 0 -6.6128 4.9899 -2.1207 H 0 0 0 0 0 0 -6.9201 3.5744 -1.0824 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 28 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02871134 > 9_S_8_12_11_10 > -55.8124 > 9.174e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC02871134-916 $$$$ ZINC02875537 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.3801 5.1017 3.3772 C 0 0 0 0 0 0 1.9485 4.6770 2.0131 C 0 0 0 0 0 0 1.6988 3.2485 1.7237 N 0 0 0 0 0 0 0.4559 2.8593 1.1301 C 0 0 0 0 0 0 -0.6124 3.7694 0.9164 C 0 0 0 0 0 0 -1.8140 3.3340 0.3241 C 0 0 0 0 0 0 -1.9566 1.9879 -0.0568 C 0 0 0 0 0 0 -0.9099 1.0749 0.1525 C 0 0 0 0 0 0 0.2933 1.5131 0.7497 C 0 0 0 0 0 0 1.4157 0.5563 0.9972 C 0 0 0 0 0 0 1.2883 -0.6188 0.6419 O 0 0 0 0 0 0 2.5191 1.0375 1.6286 N 0 0 0 0 0 0 2.6648 2.3332 2.0487 C 0 0 0 0 0 0 3.6556 2.6754 2.7010 O 0 0 0 0 0 0 3.6392 0.0919 1.8653 C 0 0 0 0 0 0 3.5185 -0.6447 3.2112 C 0 0 0 0 0 0 -3.4883 1.4190 -0.7915 S 0 0 0 0 0 0 -4.3775 2.5709 -1.0000 O 0 0 0 0 0 0 -3.1606 0.4961 -1.8854 O 0 0 0 0 0 0 -4.1737 0.4773 0.4593 N 0 0 2 0 0 0 -4.6754 1.1555 1.6509 C 0 0 0 0 0 0 -4.4457 0.2636 2.8779 C 0 0 0 0 0 0 -3.0959 -0.1943 2.9176 O 0 0 0 0 0 0 -2.1333 0.5758 3.5345 C 0 0 0 0 0 0 -2.3178 1.9182 3.9506 C 0 0 0 0 0 0 -1.2679 2.6231 4.5713 C 0 0 0 0 0 0 -0.0274 1.9970 4.7916 C 0 0 0 0 0 0 0.1623 0.6637 4.3873 C 0 0 0 0 0 0 -0.8830 -0.0364 3.7554 C 0 0 0 0 0 0 0.3048 4.9383 3.4404 H 0 0 0 0 0 0 1.8519 4.5460 4.1883 H 0 0 0 0 0 0 1.5642 6.1610 3.5587 H 0 0 0 0 0 0 3.0162 4.9056 1.9902 H 0 0 0 0 0 0 1.5469 5.3044 1.2181 H 0 0 0 0 0 0 -0.5444 4.8072 1.2039 H 0 0 0 0 0 0 -2.6277 4.0260 0.1604 H 0 0 0 0 0 0 -1.0399 0.0437 -0.1458 H 0 0 0 0 0 0 3.7093 -0.6431 1.0608 H 0 0 0 0 0 0 4.6019 0.6050 1.8225 H 0 0 0 0 0 0 3.5174 0.0536 4.0490 H 0 0 0 0 0 0 2.6070 -1.2415 3.2593 H 0 0 0 0 0 0 4.3599 -1.3235 3.3540 H 0 0 0 0 0 0 -3.5734 -0.3158 0.6845 H 0 0 0 0 0 0 -4.1678 2.1123 1.7672 H 0 0 0 0 0 0 -5.7346 1.3792 1.5184 H 0 0 0 0 0 0 -4.7454 0.7571 3.8034 H 0 0 0 0 0 0 -5.0819 -0.6187 2.7992 H 0 0 0 0 0 0 -3.2542 2.4340 3.8107 H 0 0 0 0 0 0 -1.4174 3.6454 4.8872 H 0 0 0 0 0 0 0.7752 2.5353 5.2761 H 0 0 0 0 0 0 1.1085 0.1754 4.5666 H 0 0 0 0 0 0 -0.7286 -1.0603 3.4454 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 13 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 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 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02875537 > -2.12335 > 0.000151113 > 1 > 20_S_17_21_43 > 20_S_17_21_43 > ZINC02875537-917 $$$$ ZINC02876249 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.4135 5.3101 1.8247 C 0 0 0 0 0 0 1.7957 4.5004 1.6926 S 0 0 0 0 0 0 1.9394 3.1369 0.5741 C 0 0 0 0 0 0 3.1609 2.8233 -0.0564 C 0 0 0 0 0 0 3.2322 1.7272 -0.9367 C 0 0 0 0 0 0 2.0897 0.9448 -1.1930 C 0 0 0 0 0 0 0.8564 1.2567 -0.5707 C 0 0 0 0 0 0 0.7978 2.3530 0.3168 C 0 0 0 0 0 0 -0.3413 0.5140 -0.7645 N 0 0 0 0 0 0 -0.6482 -0.4233 -1.6776 C 0 0 0 0 0 0 0.1082 -0.8219 -2.5602 O 0 0 0 0 0 0 -2.0603 -1.0071 -1.5839 C 0 0 0 0 0 0 -2.8025 -0.3195 -0.5755 O 0 0 0 0 0 0 -4.1064 -0.7014 -0.3535 C 0 0 0 0 0 0 -4.7628 -1.7447 -1.0564 C 0 0 0 0 0 0 -6.1036 -2.0656 -0.7633 C 0 0 0 0 0 0 -6.7965 -1.3438 0.2263 C 0 0 0 0 0 0 -6.1530 -0.3157 0.9392 C 0 0 0 0 0 0 -4.8129 0.0032 0.6439 C 0 0 0 0 0 0 -8.5037 -1.7480 0.5922 S 0 0 0 0 0 0 -8.7489 -3.1377 0.1792 O 0 0 0 0 0 0 -8.7998 -1.3091 1.9638 O 0 0 0 0 0 0 -9.3992 -0.7227 -0.4841 N 0 0 0 0 0 0 -9.5576 0.7114 -0.1706 C 0 0 0 0 0 0 -8.6244 1.5836 -1.0303 C 0 0 0 0 0 0 -8.8016 1.2829 -2.5234 C 0 0 0 0 0 0 -8.5749 -0.2115 -2.7811 C 0 0 0 0 0 0 -9.5086 -1.0753 -1.9136 C 0 0 0 0 0 0 3.7377 5.6826 0.8529 H 0 0 0 0 0 0 3.3512 6.1552 2.5103 H 0 0 0 0 0 0 4.1614 4.6153 2.2071 H 0 0 0 0 0 0 4.0501 3.4065 0.1229 H 0 0 0 0 0 0 4.1676 1.4819 -1.4180 H 0 0 0 0 0 0 2.1898 0.1074 -1.8671 H 0 0 0 0 0 0 -0.1288 2.6088 0.8092 H 0 0 0 0 0 0 -1.1153 0.7319 -0.1531 H 0 0 0 0 0 0 -2.5429 -0.9026 -2.5568 H 0 0 0 0 0 0 -1.9798 -2.0691 -1.3477 H 0 0 0 0 0 0 -4.2631 -2.3176 -1.8228 H 0 0 0 0 0 0 -6.6091 -2.8608 -1.2921 H 0 0 0 0 0 0 -6.6937 0.2212 1.7052 H 0 0 0 0 0 0 -4.3219 0.7951 1.1907 H 0 0 0 0 0 0 -10.5962 0.9903 -0.3519 H 0 0 0 0 0 0 -9.3784 0.8887 0.8906 H 0 0 0 0 0 0 -7.5865 1.4168 -0.7437 H 0 0 0 0 0 0 -8.8263 2.6379 -0.8375 H 0 0 0 0 0 0 -8.1051 1.8785 -3.1143 H 0 0 0 0 0 0 -9.8060 1.5655 -2.8415 H 0 0 0 0 0 0 -7.5347 -0.4646 -2.5781 H 0 0 0 0 0 0 -8.7413 -0.4357 -3.8354 H 0 0 0 0 0 0 -9.2960 -2.1351 -2.0593 H 0 0 0 0 0 0 -10.5435 -0.9296 -2.2254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 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 12 38 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02876249 > 5.79766 > 0.000139431 > 1 > ZINC02876249-918 $$$$ ZINC02876332 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.3077 8.5832 0.9405 C 0 0 0 0 0 0 -4.8615 8.9509 1.2802 C 0 0 0 0 0 0 -3.7983 8.8534 -0.1837 S 0 0 0 0 0 0 -2.1872 9.2846 0.4062 C 0 0 0 0 0 0 -1.8061 10.6396 0.3361 C 0 0 0 0 0 0 -0.5238 11.0440 0.7512 C 0 0 0 0 0 0 0.3886 10.0906 1.2378 C 0 0 0 0 0 0 0.0157 8.7345 1.3091 C 0 0 0 0 0 0 -1.2710 8.3154 0.8973 C 0 0 0 0 0 0 -1.6249 6.8611 1.0095 C 0 0 0 0 0 0 -2.5295 6.4816 1.7516 O 0 0 0 0 0 0 -0.8331 6.0520 0.2856 N 0 0 0 0 0 0 -0.8927 4.6398 0.1547 C 0 0 0 0 0 0 0.2925 3.9663 -0.2162 C 0 0 0 0 0 0 0.2973 2.5657 -0.3724 C 0 0 0 0 0 0 -0.8902 1.8375 -0.1709 C 0 0 0 0 0 0 -2.0841 2.4982 0.1725 C 0 0 0 0 0 0 -2.0867 3.8976 0.3348 C 0 0 0 0 0 0 -0.8777 0.0543 -0.3383 S 0 0 0 0 0 0 -2.2458 -0.4162 -0.5975 O 0 0 0 0 0 0 0.2376 -0.3171 -1.2197 O 0 0 0 0 0 0 -0.4424 -0.4651 1.2397 N 0 0 2 0 0 0 -1.3606 -0.2829 2.3650 C 0 0 0 0 0 0 -0.8673 0.8514 3.2846 C 0 0 0 0 0 0 -1.7891 1.0142 4.5033 C 0 0 0 0 0 0 -1.9286 -0.3063 5.2788 C 0 0 0 0 0 0 -2.4143 -1.4410 4.3617 C 0 0 0 0 0 0 -1.4968 -1.6055 3.1393 C 0 0 0 0 0 0 -6.7172 9.2548 0.1856 H 0 0 0 0 0 0 -6.3705 7.5655 0.5542 H 0 0 0 0 0 0 -6.9432 8.6443 1.8240 H 0 0 0 0 0 0 -4.4748 8.2803 2.0481 H 0 0 0 0 0 0 -4.8128 9.9619 1.6854 H 0 0 0 0 0 0 -2.5022 11.3725 -0.0456 H 0 0 0 0 0 0 -0.2420 12.0856 0.6946 H 0 0 0 0 0 0 1.3720 10.4011 1.5620 H 0 0 0 0 0 0 0.7193 8.0144 1.7022 H 0 0 0 0 0 0 -0.0921 6.5219 -0.2088 H 0 0 0 0 0 0 1.2102 4.5140 -0.3754 H 0 0 0 0 0 0 1.2024 2.0442 -0.6487 H 0 0 0 0 0 0 -2.9907 1.9271 0.3120 H 0 0 0 0 0 0 -3.0179 4.3839 0.5889 H 0 0 0 0 0 0 0.5379 -0.2833 1.4408 H 0 0 0 0 0 0 -2.3458 -0.0196 1.9745 H 0 0 0 0 0 0 0.1462 0.6405 3.6288 H 0 0 0 0 0 0 -0.8197 1.7954 2.7410 H 0 0 0 0 0 0 -2.7731 1.3514 4.1740 H 0 0 0 0 0 0 -1.4024 1.7934 5.1611 H 0 0 0 0 0 0 -2.6225 -0.1779 6.1107 H 0 0 0 0 0 0 -0.9679 -0.5770 5.7192 H 0 0 0 0 0 0 -3.4314 -1.2318 4.0269 H 0 0 0 0 0 0 -2.4614 -2.3773 4.9189 H 0 0 0 0 0 0 -1.8946 -2.3813 2.4829 H 0 0 0 0 0 0 -0.5154 -1.9521 3.4662 H 0 0 0 0 0 0 1 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 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 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 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC02876332 > 10.5322 > 6.80829e-05 > 1 > 22_S_19_23_43 > 22_S_19_23_43 > ZINC02876332-919 $$$$ ZINC02876857 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5438 -1.0748 6.9478 C 0 0 0 0 0 0 3.7418 -1.1754 5.4283 C 0 0 0 0 0 0 2.8223 -0.2988 4.7046 N 0 0 0 0 0 0 3.0134 1.0789 4.5396 C 0 0 0 0 0 0 4.0243 1.9317 5.0123 C 0 0 0 0 0 0 3.9654 3.2998 4.6416 C 0 0 0 0 0 0 2.9059 3.7602 3.7931 C 0 0 0 0 0 0 1.8884 2.8781 3.3561 C 0 0 0 0 0 0 1.9777 1.5368 3.7559 C 0 0 0 0 0 0 1.1617 0.4338 3.4695 N 0 0 0 0 0 0 1.7017 -0.6702 4.0401 C 0 0 0 0 0 0 1.2572 -1.8144 3.9589 O 0 0 0 0 0 0 -0.0781 0.5031 2.6958 C 0 0 0 0 0 0 0.1864 0.5765 1.1850 C 0 0 0 0 0 0 2.8004 5.4601 3.1995 S 0 0 0 0 0 0 1.7546 5.5522 2.1707 O 0 0 0 0 0 0 2.7767 6.3490 4.3684 O 0 0 0 0 0 0 4.2999 5.7467 2.4125 N 0 0 2 0 0 0 4.6043 5.1601 1.1020 C 0 0 0 0 0 0 5.3748 3.8384 1.2345 C 0 0 0 0 0 0 4.4476 2.7781 1.4025 O 0 0 0 0 0 0 4.9367 1.4971 1.5328 C 0 0 0 0 0 0 6.2595 1.1835 1.9324 C 0 0 0 0 0 0 6.6560 -0.1597 2.0880 C 0 0 0 0 0 0 5.7410 -1.2015 1.8460 C 0 0 0 0 0 0 4.4287 -0.8988 1.4400 C 0 0 0 0 0 0 4.0357 0.4435 1.2826 C 0 0 0 0 0 0 5.0461 4.2270 5.1738 C 0 0 0 0 0 0 2.5322 -1.3677 7.2317 H 0 0 0 0 0 0 4.2359 -1.7337 7.4726 H 0 0 0 0 0 0 3.7130 -0.0607 7.3102 H 0 0 0 0 0 0 3.5975 -2.2087 5.1065 H 0 0 0 0 0 0 4.7668 -0.9175 5.1598 H 0 0 0 0 0 0 4.8206 1.5476 5.6328 H 0 0 0 0 0 0 1.0879 3.2240 2.7194 H 0 0 0 0 0 0 -0.6533 1.3715 3.0188 H 0 0 0 0 0 0 -0.6981 -0.3683 2.9162 H 0 0 0 0 0 0 0.7385 -0.2979 0.8386 H 0 0 0 0 0 0 0.7564 1.4668 0.9183 H 0 0 0 0 0 0 -0.7523 0.6115 0.6313 H 0 0 0 0 0 0 5.0715 5.7696 3.0724 H 0 0 0 0 0 0 3.6923 5.0329 0.5161 H 0 0 0 0 0 0 5.2202 5.8763 0.5578 H 0 0 0 0 0 0 5.9473 3.6561 0.3235 H 0 0 0 0 0 0 6.0818 3.9052 2.0611 H 0 0 0 0 0 0 6.9878 1.9507 2.1404 H 0 0 0 0 0 0 7.6645 -0.3921 2.3980 H 0 0 0 0 0 0 6.0444 -2.2315 1.9694 H 0 0 0 0 0 0 3.7209 -1.6943 1.2541 H 0 0 0 0 0 0 3.0266 0.6708 0.9755 H 0 0 0 0 0 0 5.7563 4.4886 4.3915 H 0 0 0 0 0 0 4.6190 5.1407 5.5865 H 0 0 0 0 0 0 5.6072 3.7502 5.9781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 15 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 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02876857 > 30.3313 > 0.000138714 > 1 > 18_S_15_19_41 > 18_S_15_19_41 > ZINC02876857-920 $$$$ ZINC02883381 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -9.3995 3.4338 9.8544 C 0 0 0 0 0 0 -8.2403 3.0074 8.9776 C 0 0 0 0 0 0 -7.0809 2.4534 9.5546 C 0 0 0 0 0 0 -6.0008 2.0591 8.7412 C 0 0 0 0 0 0 -6.0662 2.2149 7.3337 C 0 0 0 0 0 0 -7.2311 2.7720 6.7690 C 0 0 0 0 0 0 -8.3118 3.1671 7.5802 C 0 0 0 0 0 0 -5.0628 1.8657 6.4537 O 0 0 0 0 0 0 -3.8591 1.2625 6.9423 C 0 0 1 0 0 0 -3.5027 1.7705 7.8385 H 0 0 0 0 0 0 -4.0936 -0.2345 7.2212 C 0 0 0 0 0 0 -2.7517 1.4608 5.8946 C 0 0 0 0 0 0 -1.6864 0.8555 6.0052 O 0 0 0 0 0 0 -3.0446 2.3055 4.8921 N 0 0 0 0 0 0 -2.2577 2.6993 3.7784 C 0 0 0 0 0 0 -0.8425 2.6270 3.7620 C 0 0 0 0 0 0 -0.1230 3.0511 2.6272 C 0 0 0 0 0 0 -0.8137 3.5483 1.5065 C 0 0 0 0 0 0 -2.2180 3.6443 1.5199 C 0 0 0 0 0 0 -2.9369 3.2234 2.6563 C 0 0 0 0 0 0 0.1004 4.0721 0.0549 S 0 0 0 0 0 0 1.4545 4.4665 0.4694 O 0 0 0 0 0 0 -0.7495 4.9783 -0.7314 O 0 0 0 0 0 0 0.2541 2.6117 -0.8532 N 0 0 0 0 0 0 1.1863 1.5606 -0.4370 C 0 0 0 0 0 0 0.4442 0.2482 -0.6999 C 0 0 0 0 0 0 -0.5076 0.5951 -1.8418 C 0 0 0 0 0 0 -0.8998 2.0452 -1.5537 C 0 0 0 0 0 0 -10.3462 3.3429 9.3209 H 0 0 0 0 0 0 -9.4588 2.8150 10.7503 H 0 0 0 0 0 0 -9.2765 4.4726 10.1616 H 0 0 0 0 0 0 -7.0137 2.3278 10.6257 H 0 0 0 0 0 0 -5.1371 1.6363 9.2296 H 0 0 0 0 0 0 -7.2982 2.8975 5.6985 H 0 0 0 0 0 0 -9.1938 3.5927 7.1237 H 0 0 0 0 0 0 -3.1887 -0.7096 7.6022 H 0 0 0 0 0 0 -4.8798 -0.3934 7.9576 H 0 0 0 0 0 0 -4.3845 -0.7601 6.3114 H 0 0 0 0 0 0 -3.9966 2.6424 4.9323 H 0 0 0 0 0 0 -0.2877 2.2589 4.6126 H 0 0 0 0 0 0 0.9560 3.0024 2.6118 H 0 0 0 0 0 0 -2.7329 4.0423 0.6574 H 0 0 0 0 0 0 -4.0146 3.3014 2.6539 H 0 0 0 0 0 0 2.0911 1.6373 -1.0415 H 0 0 0 0 0 0 1.4735 1.6696 0.6091 H 0 0 0 0 0 0 -0.1271 -0.0359 0.1851 H 0 0 0 0 0 0 1.1171 -0.5747 -0.9431 H 0 0 0 0 0 0 -1.3675 -0.0731 -1.8973 H 0 0 0 0 0 0 0.0223 0.5401 -2.7940 H 0 0 0 0 0 0 -1.7753 2.0856 -0.9051 H 0 0 0 0 0 0 -1.1199 2.6155 -2.4575 H 0 0 0 0 0 0 1 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 11 1 0 0 0 9 12 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 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02883381 > 9_S_8_12_11_10 > 7.89938 > 6.32364e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC02883381-921 $$$$ ZINC02884129 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 8.1398 -8.9143 0.5253 C 0 0 0 0 0 0 6.7840 -8.2537 0.3854 C 0 0 0 0 0 0 5.6509 -9.0229 0.0560 C 0 0 0 0 0 0 4.3898 -8.4099 -0.0774 C 0 0 0 0 0 0 4.2450 -7.0132 0.1172 C 0 0 0 0 0 0 5.3868 -6.2546 0.4446 C 0 0 0 0 0 0 6.6483 -6.8653 0.5782 C 0 0 0 0 0 0 3.0578 -6.3197 0.0044 O 0 0 0 0 0 0 1.8443 -7.0201 -0.2930 C 0 0 1 0 0 0 2.0009 -7.7573 -1.0806 H 0 0 0 0 0 0 1.2959 -7.6914 0.9808 C 0 0 0 0 0 0 0.8295 -6.0190 -0.8684 C 0 0 0 0 0 0 -0.3469 -6.3501 -1.0100 O 0 0 0 0 0 0 1.3196 -4.8071 -1.1772 N 0 0 0 0 0 0 0.6573 -3.6710 -1.7106 C 0 0 0 0 0 0 -0.5457 -3.7518 -2.4552 C 0 0 0 0 0 0 -1.1434 -2.5828 -2.9660 C 0 0 0 0 0 0 -0.5478 -1.3305 -2.7293 C 0 0 0 0 0 0 0.6655 -1.2425 -2.0207 C 0 0 0 0 0 0 1.2656 -2.4118 -1.5130 C 0 0 0 0 0 0 -1.3224 0.1545 -3.3688 S 0 0 0 0 0 0 -2.0396 -0.1991 -4.6026 O 0 0 0 0 0 0 -0.3240 1.2344 -3.3647 O 0 0 0 0 0 0 -2.5180 0.5561 -2.1752 N 0 0 0 0 0 0 -2.1929 1.4163 -1.0270 C 0 0 0 0 0 0 -1.4621 0.6778 0.1084 C 0 0 0 0 0 0 -2.0451 -0.6828 0.5390 C 0 0 0 0 0 0 -3.5594 -0.8555 0.3324 C 0 0 0 0 0 0 -3.9194 -1.2459 -1.1125 C 0 0 0 0 0 0 -3.8335 -0.1075 -2.1456 C 0 0 0 0 0 0 8.7632 -8.3777 1.2412 H 0 0 0 0 0 0 8.0383 -9.9425 0.8739 H 0 0 0 0 0 0 8.6534 -8.9265 -0.4363 H 0 0 0 0 0 0 5.7430 -10.0886 -0.0963 H 0 0 0 0 0 0 3.5520 -9.0417 -0.3265 H 0 0 0 0 0 0 5.2946 -5.1895 0.5968 H 0 0 0 0 0 0 7.5090 -6.2622 0.8289 H 0 0 0 0 0 0 2.0053 -8.4000 1.4054 H 0 0 0 0 0 0 1.0732 -6.9495 1.7480 H 0 0 0 0 0 0 0.3749 -8.2371 0.7717 H 0 0 0 0 0 0 2.2900 -4.7005 -0.9155 H 0 0 0 0 0 0 -1.0224 -4.7005 -2.6534 H 0 0 0 0 0 0 -2.0596 -2.6366 -3.5357 H 0 0 0 0 0 0 1.1252 -0.2769 -1.8690 H 0 0 0 0 0 0 2.1929 -2.3297 -0.9645 H 0 0 0 0 0 0 -3.1087 1.8678 -0.6446 H 0 0 0 0 0 0 -1.5833 2.2531 -1.3715 H 0 0 0 0 0 0 -1.4573 1.3410 0.9743 H 0 0 0 0 0 0 -0.4119 0.5506 -0.1513 H 0 0 0 0 0 0 -1.5226 -1.4849 0.0172 H 0 0 0 0 0 0 -1.8091 -0.8337 1.5931 H 0 0 0 0 0 0 -3.8957 -1.6623 0.9849 H 0 0 0 0 0 0 -4.1077 0.0314 0.6516 H 0 0 0 0 0 0 -4.9439 -1.6200 -1.1202 H 0 0 0 0 0 0 -3.3098 -2.0911 -1.4269 H 0 0 0 0 0 0 -4.6014 0.6389 -1.9400 H 0 0 0 0 0 0 -4.0660 -0.4963 -3.1378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC02884129 > 9_S_8_12_11_10 > 4.7234 > 9.51905e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC02884129-922 $$$$ ZINC02886293 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.0190 -2.2974 -3.5265 C 0 0 0 0 0 0 2.4393 -2.0034 -2.1274 C 0 0 0 0 0 0 2.9804 -0.6356 -1.6406 C 0 0 0 0 0 0 2.9104 -3.1000 -1.1499 C 0 0 0 0 0 0 0.8910 -2.0505 -2.2138 C 0 0 0 0 0 0 0.3667 -3.0959 -2.5909 O 0 0 0 0 0 0 0.2407 -0.9185 -1.8623 N 0 0 0 0 0 0 -1.0839 -0.6003 -1.7987 C 0 0 0 0 0 0 -2.4063 -1.5659 -2.1633 S 0 0 0 0 0 0 -1.1691 0.7005 -1.3991 N 0 0 0 0 0 0 -2.3260 1.4635 -1.0829 C 0 0 0 0 0 0 -2.4620 2.7421 -1.6662 C 0 0 0 0 0 0 -3.5617 3.5590 -1.3357 C 0 0 0 0 0 0 -4.5173 3.1015 -0.4079 C 0 0 0 0 0 0 -4.3826 1.8364 0.1932 C 0 0 0 0 0 0 -3.2809 1.0218 -0.1357 C 0 0 0 0 0 0 -5.8967 4.1503 0.0496 S 0 0 0 0 0 0 -5.8872 5.3772 -0.7604 O 0 0 0 0 0 0 -7.1062 3.3290 0.1945 O 0 0 0 0 0 0 -5.5131 4.6387 1.6576 N 0 0 0 0 0 0 -4.3567 5.1126 2.1528 C 0 0 0 0 0 0 -4.0544 4.8951 3.5122 C 0 0 0 0 0 0 -2.8460 5.3672 4.0605 C 0 0 0 0 0 0 -1.9204 6.0741 3.2543 C 0 0 0 0 0 0 -2.2353 6.2994 1.9005 C 0 0 0 0 0 0 -3.4426 5.8285 1.3515 C 0 0 0 0 0 0 -0.7159 6.5672 3.7044 O 0 0 0 0 0 0 -0.3981 6.4079 5.0794 C 0 0 0 0 0 0 2.6976 -1.5545 -4.2578 H 0 0 0 0 0 0 4.1092 -2.2998 -3.5163 H 0 0 0 0 0 0 2.6985 -3.2732 -3.8968 H 0 0 0 0 0 0 2.6272 -0.3890 -0.6381 H 0 0 0 0 0 0 4.0702 -0.6477 -1.5934 H 0 0 0 0 0 0 2.7062 0.1767 -2.3155 H 0 0 0 0 0 0 2.5876 -4.0916 -1.4732 H 0 0 0 0 0 0 3.9974 -3.1260 -1.0703 H 0 0 0 0 0 0 2.5101 -2.9422 -0.1475 H 0 0 0 0 0 0 0.8863 -0.2031 -1.5849 H 0 0 0 0 0 0 -0.3195 1.2389 -1.4111 H 0 0 0 0 0 0 -1.7342 3.1018 -2.3790 H 0 0 0 0 0 0 -3.6777 4.5343 -1.7858 H 0 0 0 0 0 0 -5.1233 1.5017 0.9046 H 0 0 0 0 0 0 -3.1793 0.0546 0.3364 H 0 0 0 0 0 0 -6.1960 4.3197 2.3247 H 0 0 0 0 0 0 -4.7419 4.3569 4.1482 H 0 0 0 0 0 0 -2.6531 5.1729 5.1041 H 0 0 0 0 0 0 -1.5442 6.8482 1.2779 H 0 0 0 0 0 0 -3.6597 6.0384 0.3148 H 0 0 0 0 0 0 0.5681 6.8702 5.2810 H 0 0 0 0 0 0 -1.1359 6.8949 5.7185 H 0 0 0 0 0 0 -0.3222 5.3543 5.3515 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 7 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 39 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 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 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02886293 > -4.02516 > 5.00691e-05 > 1 > ZINC02886293-923 $$$$ ZINC02890558 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.3107 13.6503 1.4524 C 0 0 0 0 0 0 2.1295 12.1897 1.0943 C 0 0 0 0 0 0 2.5946 11.6996 -0.1416 C 0 0 0 0 0 0 2.4295 10.3411 -0.4752 C 0 0 0 0 0 0 1.7960 9.4508 0.4279 C 0 0 0 0 0 0 1.3375 9.9532 1.6623 C 0 0 0 0 0 0 1.5013 11.3107 1.9976 C 0 0 0 0 0 0 1.5823 8.1083 0.1930 O 0 0 0 0 0 0 2.0468 7.5109 -1.0230 C 0 0 1 0 0 0 1.8308 8.1490 -1.8800 H 0 0 0 0 0 0 3.5569 7.2209 -0.9261 C 0 0 0 0 0 0 1.2522 6.2178 -1.2677 C 0 0 0 0 0 0 1.6128 5.4312 -2.1421 O 0 0 0 0 0 0 0.1870 6.0304 -0.4710 N 0 0 0 0 0 0 -0.7377 4.9545 -0.4329 C 0 0 0 0 0 0 -0.9854 4.1038 -1.5391 C 0 0 0 0 0 0 -1.9278 3.0614 -1.4361 C 0 0 0 0 0 0 -2.6277 2.8705 -0.2308 C 0 0 0 0 0 0 -2.4034 3.7194 0.8692 C 0 0 0 0 0 0 -1.4628 4.7632 0.7641 C 0 0 0 0 0 0 -3.7898 1.5158 -0.0906 S 0 0 0 0 0 0 -4.5656 1.6692 1.1486 O 0 0 0 0 0 0 -4.4525 1.3434 -1.3902 O 0 0 0 0 0 0 -2.7551 0.1603 0.1107 N 0 0 2 0 0 0 -1.9585 0.0073 1.3289 C 0 0 0 0 0 0 -0.4806 0.3490 1.0533 C 0 0 0 0 0 0 0.3815 0.1281 2.3061 C 0 0 0 0 0 0 0.2343 -1.3061 2.8406 C 0 0 0 0 0 0 -1.2396 -1.6487 3.1132 C 0 0 0 0 0 0 -2.1061 -1.4283 1.8628 C 0 0 0 0 0 0 3.2645 13.7977 1.9596 H 0 0 0 0 0 0 2.2961 14.2754 0.5591 H 0 0 0 0 0 0 1.5136 13.9917 2.1135 H 0 0 0 0 0 0 3.0822 12.3635 -0.8409 H 0 0 0 0 0 0 2.8052 10.0133 -1.4315 H 0 0 0 0 0 0 0.8551 9.2885 2.3634 H 0 0 0 0 0 0 1.1433 11.6716 2.9510 H 0 0 0 0 0 0 3.9307 6.7725 -1.8475 H 0 0 0 0 0 0 4.1347 8.1261 -0.7463 H 0 0 0 0 0 0 3.7698 6.5280 -0.1117 H 0 0 0 0 0 0 0.0998 6.7456 0.2379 H 0 0 0 0 0 0 -0.4690 4.2377 -2.4784 H 0 0 0 0 0 0 -2.1206 2.4092 -2.2754 H 0 0 0 0 0 0 -2.9516 3.5614 1.7868 H 0 0 0 0 0 0 -1.2976 5.4079 1.6154 H 0 0 0 0 0 0 -2.2778 -0.0797 -0.7552 H 0 0 0 0 0 0 -2.3448 0.6908 2.0879 H 0 0 0 0 0 0 -0.0978 -0.2718 0.2419 H 0 0 0 0 0 0 -0.3787 1.3838 0.7251 H 0 0 0 0 0 0 0.0893 0.8390 3.0803 H 0 0 0 0 0 0 1.4279 0.3347 2.0782 H 0 0 0 0 0 0 0.8190 -1.4253 3.7537 H 0 0 0 0 0 0 0.6468 -2.0116 2.1177 H 0 0 0 0 0 0 -1.6153 -1.0301 3.9295 H 0 0 0 0 0 0 -1.3268 -2.6833 3.4469 H 0 0 0 0 0 0 -3.1518 -1.6312 2.0997 H 0 0 0 0 0 0 -1.8202 -2.1462 1.0926 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC02890558 > 9_S_8_12_11_10 > -4.77477 > 0.000101022 > 1 > 9_S_8_12_11_10 > 24_S_21_25_46 > 9_S_8_12_11_10 > 24_S_21_25_46 > ZINC02890558-924 $$$$ ZINC02891140 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.8805 3.2859 -3.5060 C 0 0 0 0 0 0 7.5093 3.8433 -3.1834 C 0 0 0 0 0 0 7.2315 5.2083 -3.3950 C 0 0 0 0 0 0 5.9551 5.7203 -3.0975 C 0 0 0 0 0 0 4.9541 4.8722 -2.5871 C 0 0 0 0 0 0 5.2197 3.4994 -2.3653 C 0 0 0 0 0 0 6.5078 2.9956 -2.6679 C 0 0 0 0 0 0 4.2068 2.6381 -1.8410 N 0 0 0 0 0 0 3.4664 2.9093 -0.7617 C 0 0 0 0 0 0 3.4590 3.9416 -0.0847 O 0 0 0 0 0 0 2.5310 1.7493 -0.4916 C 0 0 2 0 0 0 2.8504 1.2237 0.4106 H 0 0 0 0 0 0 2.8376 0.9312 -1.6566 N 0 0 0 0 0 0 3.8628 1.4457 -2.3661 C 0 0 0 0 0 0 4.4135 0.8902 -3.3160 O 0 0 0 0 0 0 2.2461 -0.3943 -1.8668 C 0 0 0 0 0 0 1.0870 -0.3753 -2.8793 C 0 0 0 0 0 0 1.4824 0.3110 -4.0537 O 0 0 0 0 0 0 0.4802 0.3147 -5.0553 C 0 0 0 0 0 0 1.0632 2.2303 -0.3971 C 0 0 0 0 0 0 0.6617 2.5056 1.0509 C 0 0 0 0 0 0 0.0128 1.6591 1.6591 O 0 0 0 0 0 0 1.0732 3.6752 1.5701 N 0 0 0 0 0 0 0.8536 4.2038 2.8690 C 0 0 0 0 0 0 -0.2286 3.8194 3.6977 C 0 0 0 0 0 0 -0.3907 4.4050 4.9686 C 0 0 0 0 0 0 0.5172 5.3808 5.4182 C 0 0 0 0 0 0 1.5874 5.7755 4.5952 C 0 0 0 0 0 0 1.7527 5.1923 3.3237 C 0 0 0 0 0 0 0.3592 5.9427 6.6389 F 0 0 0 0 0 0 9.5032 3.2757 -2.6113 H 0 0 0 0 0 0 8.8036 2.2657 -3.8839 H 0 0 0 0 0 0 9.3799 3.8875 -4.2659 H 0 0 0 0 0 0 7.9933 5.8669 -3.7873 H 0 0 0 0 0 0 5.7426 6.7666 -3.2616 H 0 0 0 0 0 0 3.9813 5.2872 -2.3671 H 0 0 0 0 0 0 6.7330 1.9503 -2.5099 H 0 0 0 0 0 0 3.0192 -1.0777 -2.2236 H 0 0 0 0 0 0 1.9004 -0.8018 -0.9161 H 0 0 0 0 0 0 0.8043 -1.4010 -3.1222 H 0 0 0 0 0 0 0.2030 0.1012 -2.4574 H 0 0 0 0 0 0 -0.4280 0.8064 -4.7044 H 0 0 0 0 0 0 0.8400 0.8573 -5.9296 H 0 0 0 0 0 0 0.2314 -0.6998 -5.3692 H 0 0 0 0 0 0 0.3852 1.4634 -0.7629 H 0 0 0 0 0 0 0.8757 3.1121 -1.0122 H 0 0 0 0 0 0 1.7214 4.1984 0.9927 H 0 0 0 0 0 0 -0.9493 3.0820 3.3766 H 0 0 0 0 0 0 -1.2141 4.1081 5.6007 H 0 0 0 0 0 0 2.2801 6.5270 4.9436 H 0 0 0 0 0 0 2.5813 5.5063 2.7049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 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 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02891140 > 11_R_13_9_20_12 > 8.11349 > 7.5226e-05 > 1 > 11_R_13_9_20_12 > 11_R_13_9_20_12 > ZINC02891140-925 $$$$ ZINC02895979 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5585 3.4797 -2.8146 C 0 0 0 0 0 0 -2.3877 3.6961 -1.3056 C 0 0 0 0 0 0 -1.2167 3.0431 -0.8337 O 0 0 0 0 0 0 -1.2572 1.7654 -0.4045 C 0 0 0 0 0 0 -2.3046 1.1109 -0.4170 O 0 0 0 0 0 0 0.0492 1.2329 0.0331 C 0 0 0 0 0 0 1.2268 2.0247 0.3230 C 0 0 0 0 0 0 2.3025 1.2510 0.6680 C 0 0 0 0 0 0 1.9152 -0.4399 0.6958 S 0 0 0 0 0 0 0.2589 -0.1311 0.2081 C 0 0 0 0 0 0 -0.6670 -1.1199 0.0380 N 0 0 0 0 0 0 -0.5315 -2.4565 0.0883 C 0 0 0 0 0 0 0.5210 -3.0571 0.2854 O 0 0 0 0 0 0 -1.8087 -3.2538 -0.1354 C 0 0 0 0 0 0 3.5937 1.7681 1.0020 C 0 0 0 0 0 0 3.7800 3.0971 1.1056 C 0 0 0 0 0 0 2.6594 4.1055 0.9128 C 0 0 0 0 0 0 1.3694 3.5328 0.2676 C 0 0 0 0 0 0 4.5970 0.8175 1.1564 N 0 0 0 0 0 0 5.8403 1.3689 0.7157 O 0 0 0 0 0 0 6.4284 0.6174 -0.2428 C 0 0 0 0 0 0 5.9400 -0.4356 -0.6650 O 0 0 0 0 0 0 7.7136 1.1915 -0.7352 C 0 0 0 0 0 0 8.2386 2.4028 -0.2212 C 0 0 0 0 0 0 9.4557 2.9183 -0.7094 C 0 0 0 0 0 0 10.1608 2.2308 -1.7149 C 0 0 0 0 0 0 9.6487 1.0267 -2.2328 C 0 0 0 0 0 0 8.4319 0.5105 -1.7452 C 0 0 0 0 0 0 -1.6890 3.8410 -3.3640 H 0 0 0 0 0 0 -2.6914 2.4235 -3.0504 H 0 0 0 0 0 0 -3.4334 4.0141 -3.1849 H 0 0 0 0 0 0 -3.2743 3.3643 -0.7628 H 0 0 0 0 0 0 -2.2836 4.7620 -1.1024 H 0 0 0 0 0 0 -1.6029 -0.7882 -0.1578 H 0 0 0 0 0 0 -2.2193 -3.0491 -1.1240 H 0 0 0 0 0 0 -1.6058 -4.3230 -0.0660 H 0 0 0 0 0 0 -2.5551 -3.0001 0.6172 H 0 0 0 0 0 0 4.7460 3.5031 1.3698 H 0 0 0 0 0 0 2.4223 4.4876 1.9062 H 0 0 0 0 0 0 3.0231 4.9562 0.3359 H 0 0 0 0 0 0 0.5143 4.0188 0.7380 H 0 0 0 0 0 0 1.3507 3.8429 -0.7779 H 0 0 0 0 0 0 4.4775 -0.0557 0.6469 H 0 0 0 0 0 0 7.7174 2.9495 0.5516 H 0 0 0 0 0 0 9.8491 3.8424 -0.3110 H 0 0 0 0 0 0 11.0944 2.6264 -2.0885 H 0 0 0 0 0 0 10.1887 0.4970 -3.0045 H 0 0 0 0 0 0 8.0498 -0.4159 -2.1518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 > ZINC02895979 > 14.3906 > 0.000116066 > 1 > ZINC02895979-926 $$$$ ZINC02909807 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6449 -0.5653 -0.0676 C 0 0 0 0 0 0 -2.6177 0.9234 -0.2972 C 0 0 0 0 0 0 -1.4167 1.7100 -0.3516 C 0 0 0 0 0 0 -1.6299 3.0463 -0.5679 C 0 0 0 0 0 0 -0.6928 4.0502 -0.6714 N 0 0 0 0 0 0 0.5336 3.6284 -0.5449 C 0 0 0 0 0 0 0.9138 2.2897 -0.2848 N 0 0 0 0 0 0 0.0074 1.2805 -0.2117 C 0 0 0 0 0 0 0.3333 0.1060 -0.0267 O 0 0 0 0 0 0 2.3545 2.0082 -0.1604 C 0 0 0 0 0 0 2.9468 1.5969 -1.5158 C 0 0 0 0 0 0 2.5859 2.1813 -2.5373 O 0 0 0 0 0 0 4.0111 0.4731 -1.5582 C 0 0 0 0 0 0 4.5695 0.3268 -2.9921 C 0 0 0 0 0 0 5.1790 0.8167 -0.6100 C 0 0 0 0 0 0 3.3691 -0.8682 -1.1472 C 0 0 0 0 0 0 -3.3245 3.3876 -0.7327 S 0 0 0 0 0 0 -3.7417 1.7031 -0.4852 C 0 0 0 0 0 0 -5.1833 1.3641 -0.5657 C 0 0 0 0 0 0 -5.5331 0.2733 -1.0117 O 0 0 0 0 0 0 -6.0240 2.2868 -0.0689 N 0 0 0 0 0 0 -7.4416 2.3129 0.0062 C 0 0 0 0 0 0 -8.2857 1.2607 -0.4239 C 0 0 0 0 0 0 -9.6824 1.3813 -0.3074 C 0 0 0 0 0 0 -10.2448 2.5489 0.2376 C 0 0 0 0 0 0 -9.4111 3.5983 0.6672 C 0 0 0 0 0 0 -8.0022 3.4891 0.5550 C 0 0 0 0 0 0 -7.1201 4.4751 0.9538 O 0 0 0 0 0 0 -7.6535 5.6781 1.4875 C 0 0 0 0 0 0 -2.3481 -1.1048 -0.9671 H 0 0 0 0 0 0 -1.9668 -0.8599 0.7330 H 0 0 0 0 0 0 -3.6318 -0.9270 0.2189 H 0 0 0 0 0 0 1.3762 4.3158 -0.6366 H 0 0 0 0 0 0 2.9026 2.8788 0.2012 H 0 0 0 0 0 0 2.5247 1.2315 0.5849 H 0 0 0 0 0 0 5.0284 1.2533 -3.3407 H 0 0 0 0 0 0 5.3283 -0.4540 -3.0496 H 0 0 0 0 0 0 3.7833 0.0670 -3.7030 H 0 0 0 0 0 0 4.8693 0.8423 0.4351 H 0 0 0 0 0 0 5.9763 0.0765 -0.6860 H 0 0 0 0 0 0 5.6154 1.7875 -0.8502 H 0 0 0 0 0 0 2.4917 -1.0924 -1.7566 H 0 0 0 0 0 0 4.0680 -1.6961 -1.2694 H 0 0 0 0 0 0 3.0473 -0.8749 -0.1056 H 0 0 0 0 0 0 -5.5898 3.1240 0.2899 H 0 0 0 0 0 0 -7.8897 0.3504 -0.8465 H 0 0 0 0 0 0 -10.3203 0.5743 -0.6380 H 0 0 0 0 0 0 -11.3177 2.6398 0.3262 H 0 0 0 0 0 0 -9.8797 4.4778 1.0801 H 0 0 0 0 0 0 -8.2222 5.4919 2.3996 H 0 0 0 0 0 0 -6.8357 6.3523 1.7418 H 0 0 0 0 0 0 -8.2880 6.1894 0.7623 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 18 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 17 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 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 15 1 0 0 0 13 16 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC02909807 > -0.493754 > 0.000106494 > 1 > ZINC02909807-927 $$$$ ZINC02915493 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.7234 4.4482 8.6083 C 0 0 0 0 0 0 -4.2390 3.6429 7.4014 C 0 0 0 0 0 0 -3.1422 4.3302 6.8172 O 0 0 0 0 0 0 -2.5410 3.7799 5.7065 C 0 0 0 0 0 0 -1.4554 4.4881 5.1551 C 0 0 0 0 0 0 -0.7775 4.0036 4.0202 C 0 0 0 0 0 0 -1.1786 2.7922 3.4192 C 0 0 0 0 0 0 -2.2699 2.0795 3.9596 C 0 0 0 0 0 0 -2.9449 2.5664 5.0964 C 0 0 0 0 0 0 -0.4735 2.3004 2.2227 C 0 0 0 0 0 0 -1.1050 1.6514 1.2164 C 0 0 0 0 0 0 -0.3719 1.0862 -0.0021 C 0 0 2 0 0 0 -0.4953 0.0036 0.0340 H 0 0 0 0 0 0 1.0524 1.3550 0.1178 N 0 0 0 0 0 0 1.6715 1.9627 1.1260 C 0 0 0 0 0 0 2.9804 1.9994 0.9562 N 0 0 0 0 0 0 3.1466 1.3434 -0.2593 N 0 0 0 0 0 0 2.0032 0.9446 -0.7557 N 0 0 0 0 0 0 0.9108 2.4399 2.1860 N 0 0 0 0 0 0 -0.9279 1.6030 -1.3245 C 0 0 0 0 0 0 -1.2166 2.9742 -1.4908 C 0 0 0 0 0 0 -1.7364 3.4596 -2.7146 C 0 0 0 0 0 0 -1.9609 2.5480 -3.7712 C 0 0 0 0 0 0 -1.6618 1.1746 -3.6273 C 0 0 0 0 0 0 -1.1459 0.7101 -2.3935 C 0 0 0 0 0 0 -1.9067 0.3573 -4.7115 O 0 0 0 0 0 0 -1.4475 -0.9847 -4.6613 C 0 0 0 0 0 0 -2.4538 3.0038 -4.9662 O 0 0 0 0 0 0 -3.8687 3.0649 -4.9960 C 0 0 0 0 0 0 -2.0481 4.7844 -2.9425 O 0 0 0 0 0 0 -1.7297 5.7362 -1.9389 C 0 0 0 0 0 0 -3.9298 4.5573 9.3477 H 0 0 0 0 0 0 -5.0409 5.4470 8.3081 H 0 0 0 0 0 0 -5.5684 3.9582 9.0920 H 0 0 0 0 0 0 -5.0512 3.5388 6.6803 H 0 0 0 0 0 0 -3.9358 2.6456 7.7239 H 0 0 0 0 0 0 -1.1439 5.4175 5.6093 H 0 0 0 0 0 0 0.0408 4.5770 3.6105 H 0 0 0 0 0 0 -2.5910 1.1479 3.5182 H 0 0 0 0 0 0 -3.7703 1.9883 5.4821 H 0 0 0 0 0 0 -2.1764 1.5095 1.2356 H 0 0 0 0 0 0 1.4100 2.8569 2.9573 H 0 0 0 0 0 0 -1.0310 3.6427 -0.6644 H 0 0 0 0 0 0 -0.9076 -0.3323 -2.2500 H 0 0 0 0 0 0 -1.6368 -1.4645 -5.6215 H 0 0 0 0 0 0 -0.3737 -1.0334 -4.4749 H 0 0 0 0 0 0 -1.9752 -1.5574 -3.8977 H 0 0 0 0 0 0 -4.3087 2.0806 -4.8291 H 0 0 0 0 0 0 -4.2535 3.7528 -4.2419 H 0 0 0 0 0 0 -4.1981 3.4189 -5.9725 H 0 0 0 0 0 0 -2.2962 5.5556 -1.0244 H 0 0 0 0 0 0 -0.6627 5.7353 -1.7115 H 0 0 0 0 0 0 -1.9892 6.7331 -2.2950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 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 30 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 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02915493 > 12_S_14_20_11_13 > 25.276 > 5.66624e-05 > 1 > 12_S_14_20_11_13 > 12_S_14_20_11_13 > ZINC02915493-928 $$$$ ZINC02916034 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.9727 8.1079 -2.9980 C 0 0 0 0 0 0 0.5907 7.2129 -4.0312 O 0 0 0 0 0 0 0.2424 5.9229 -3.6854 C 0 0 0 0 0 0 0.1663 5.4605 -2.3496 C 0 0 0 0 0 0 -0.1940 4.1272 -2.0688 C 0 0 0 0 0 0 -0.4710 3.2415 -3.1318 C 0 0 0 0 0 0 -0.4075 3.6833 -4.4750 C 0 0 0 0 0 0 -0.0500 5.0248 -4.7373 C 0 0 0 0 0 0 0.0048 5.4603 -6.0360 O 0 0 0 0 0 0 1.3061 5.3813 -6.5908 C 0 0 0 0 0 0 -0.6665 2.8730 -5.5618 O 0 0 0 0 0 0 -1.0700 1.5333 -5.3239 C 0 0 0 0 0 0 -0.2609 3.6490 -0.6217 C 0 0 1 0 0 0 -0.3964 4.5139 0.0282 H 0 0 0 0 0 0 -1.4369 2.7119 -0.3493 C 0 0 0 0 0 0 -1.2877 1.4703 0.1662 C 0 0 0 0 0 0 -0.0120 1.0185 0.4974 N 0 0 0 0 0 0 1.1246 1.7901 0.3049 C 0 0 0 0 0 0 0.9827 3.0052 -0.2247 N 0 0 0 0 0 0 2.1990 3.5962 -0.2740 N 0 0 0 0 0 0 2.9873 2.6315 0.2130 C 0 0 0 0 0 0 2.3691 1.4675 0.6061 N 0 0 0 0 0 0 4.4665 2.8278 0.3345 C 0 0 0 0 0 0 5.0536 3.8709 0.0354 O 0 0 0 0 0 0 5.0963 1.7340 0.8088 O 0 0 0 0 0 0 6.5011 1.7627 0.9779 C 0 0 0 0 0 0 -2.4114 0.6210 0.4498 C 0 0 0 0 0 0 -2.3019 -0.7432 0.5602 C 0 0 0 0 0 0 -3.5585 -1.3683 0.8186 C 0 0 0 0 0 0 -4.5972 -0.4744 0.8875 C 0 0 0 0 0 0 -4.0609 1.1646 0.6281 S 0 0 0 0 0 0 1.2534 9.0647 -3.4380 H 0 0 0 0 0 0 0.1495 8.2924 -2.3066 H 0 0 0 0 0 0 1.8352 7.7340 -2.4445 H 0 0 0 0 0 0 0.3918 6.1119 -1.5197 H 0 0 0 0 0 0 -0.7266 2.2204 -2.8954 H 0 0 0 0 0 0 2.0114 6.0085 -6.0440 H 0 0 0 0 0 0 1.6746 4.3544 -6.5853 H 0 0 0 0 0 0 1.2835 5.7246 -7.6248 H 0 0 0 0 0 0 -1.2598 1.0412 -6.2776 H 0 0 0 0 0 0 -0.2910 0.9678 -4.8109 H 0 0 0 0 0 0 -1.9920 1.4912 -4.7423 H 0 0 0 0 0 0 -2.4151 3.0994 -0.5955 H 0 0 0 0 0 0 0.1175 0.1246 0.9437 H 0 0 0 0 0 0 7.0035 1.9473 0.0274 H 0 0 0 0 0 0 6.7921 2.5427 1.6828 H 0 0 0 0 0 0 6.8480 0.8053 1.3665 H 0 0 0 0 0 0 -1.3902 -1.3132 0.4610 H 0 0 0 0 0 0 -3.6550 -2.4381 0.9380 H 0 0 0 0 0 0 -5.6440 -0.6746 1.0669 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 13 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 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 M END > ZINC02916034 > 13_R_19_5_15_14 > 37.8877 > 4.81307e-05 > 1 > 13_R_19_5_15_14 > 13_R_19_5_15_14 > ZINC02916034-929 $$$$ ZINC02916666 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.8927 4.2715 2.1894 C 0 0 0 0 0 0 0.9295 3.5759 1.4117 O 0 0 0 0 0 0 1.1241 2.2309 1.1876 C 0 0 0 0 0 0 0.1559 1.5669 0.4102 C 0 0 0 0 0 0 0.2733 0.1921 0.1300 C 0 0 0 0 0 0 1.3678 -0.5477 0.6207 C 0 0 0 0 0 0 2.3382 0.1125 1.4054 C 0 0 0 0 0 0 2.2216 1.4877 1.6870 C 0 0 0 0 0 0 1.4564 -1.9836 0.3048 C 0 0 0 0 0 0 2.5472 -2.6959 -0.0702 C 0 0 0 0 0 0 3.8859 -2.0213 -0.3439 C 0 0 0 0 0 0 4.5847 -2.6708 -1.5376 C 0 0 0 0 0 0 4.7509 -4.1795 -1.3239 C 0 0 0 0 0 0 3.4836 -4.8482 -0.7978 C 0 0 0 0 0 0 2.4604 -4.1530 -0.2228 C 0 0 0 0 0 0 1.3578 -4.8527 0.2687 N 0 0 0 0 0 0 1.2798 -6.2361 0.2546 C 0 0 0 0 0 0 0.3430 -7.0219 0.7525 N 0 0 0 0 0 0 0.8334 -8.2924 0.4699 N 0 0 0 0 0 0 1.9861 -8.2396 -0.1471 N 0 0 0 0 0 0 2.2688 -6.9227 -0.2998 N 0 0 0 0 0 0 3.4685 -6.3840 -0.9116 C 0 0 1 0 0 0 4.3099 -6.7492 -0.3223 H 0 0 0 0 0 0 3.6146 -6.8932 -2.3437 C 0 0 0 0 0 0 2.8050 -6.3724 -3.3763 C 0 0 0 0 0 0 2.9423 -6.8419 -4.6969 C 0 0 0 0 0 0 3.8935 -7.8453 -5.0062 C 0 0 0 0 0 0 4.6948 -8.3624 -3.9696 C 0 0 0 0 0 0 4.5593 -7.8948 -2.6486 C 0 0 0 0 0 0 4.0961 -8.3615 -6.2672 O 0 0 0 0 0 0 3.2804 -7.8820 -7.3258 C 0 0 0 0 0 0 1.6004 5.3183 2.2717 H 0 0 0 0 0 0 1.9563 3.8668 3.2003 H 0 0 0 0 0 0 2.8787 4.2405 1.7239 H 0 0 0 0 0 0 -0.6863 2.1221 0.0240 H 0 0 0 0 0 0 -0.4820 -0.2907 -0.4728 H 0 0 0 0 0 0 3.1763 -0.4367 1.8080 H 0 0 0 0 0 0 2.9874 1.9478 2.2918 H 0 0 0 0 0 0 0.5241 -2.5010 0.4660 H 0 0 0 0 0 0 3.7557 -0.9628 -0.5679 H 0 0 0 0 0 0 4.5090 -2.0913 0.5483 H 0 0 0 0 0 0 3.9918 -2.4962 -2.4370 H 0 0 0 0 0 0 5.5548 -2.2045 -1.7133 H 0 0 0 0 0 0 5.0571 -4.6352 -2.2660 H 0 0 0 0 0 0 5.5535 -4.3709 -0.6110 H 0 0 0 0 0 0 0.6094 -4.3721 0.7413 H 0 0 0 0 0 0 2.0728 -5.6074 -3.1602 H 0 0 0 0 0 0 2.3040 -6.4158 -5.4554 H 0 0 0 0 0 0 5.4201 -9.1310 -4.1938 H 0 0 0 0 0 0 5.1828 -8.3152 -1.8728 H 0 0 0 0 0 0 2.2245 -8.0807 -7.1370 H 0 0 0 0 0 0 3.4248 -6.8130 -7.4873 H 0 0 0 0 0 0 3.5516 -8.3940 -8.2490 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 10 2 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02916666 > 22_S_21_14_24_23 > 27.9903 > 9.08156e-05 > 1 > 22_S_21_14_24_23 > 22_S_21_14_24_23 > ZINC02916666-930 $$$$ ZINC02917072 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -3.5125 -2.6718 -0.4302 C 0 0 0 0 0 0 -2.1120 -2.9607 -0.1508 N 0 0 0 0 0 0 -1.5248 -4.2146 0.0600 C 0 0 0 0 0 0 -0.1852 -4.0237 0.2987 C 0 0 0 0 0 0 0.0780 -2.6299 0.2212 C 0 0 0 0 0 0 -1.1054 -2.0136 -0.0490 C 0 0 0 0 0 0 -1.2689 -0.6503 -0.1930 N 0 0 0 0 0 0 -0.1956 0.0804 -0.0518 C 0 0 0 0 0 0 -0.2508 1.5286 -0.1797 C 0 0 0 0 0 0 0.8414 2.3058 -0.0401 C 0 0 0 0 0 0 2.1319 1.7278 0.2465 C 0 0 0 0 0 0 2.2284 0.3951 0.3729 C 0 0 0 0 0 0 1.1077 -0.4586 0.2343 N 0 0 0 0 0 0 1.2834 -1.8020 0.3747 C 0 0 0 0 0 0 2.3683 -2.3411 0.6149 O 0 0 0 0 0 0 -2.3008 -5.4803 0.0500 C 0 0 0 0 0 0 -3.5217 -5.5131 0.1883 O 0 0 0 0 0 0 -1.5773 -6.5814 -0.1714 N 0 0 0 0 0 0 -2.1370 -7.9240 -0.2464 C 0 0 0 0 0 0 -1.0393 -8.9650 -0.5067 C 0 0 0 0 0 0 -1.5992 -10.3719 -0.5915 C 0 0 0 0 0 0 -1.6712 -11.1755 0.5615 C 0 0 0 0 0 0 -2.1943 -12.4786 0.4813 C 0 0 0 0 0 0 -2.6549 -12.9973 -0.7547 C 0 0 0 0 0 0 -2.5866 -12.1917 -1.9153 C 0 0 0 0 0 0 -2.0568 -10.8797 -1.8238 C 0 0 0 0 0 0 -3.0507 -12.7467 -3.0903 O 0 0 0 0 0 0 -3.0228 -11.9590 -4.2704 C 0 0 0 0 0 0 -3.1785 -14.2654 -0.9021 O 0 0 0 0 0 0 -3.2728 -15.0970 0.2439 C 0 0 0 0 0 0 -3.8567 -3.2757 -1.2699 H 0 0 0 0 0 0 -4.1165 -2.9003 0.4481 H 0 0 0 0 0 0 -3.6522 -1.6217 -0.6845 H 0 0 0 0 0 0 0.5393 -4.7944 0.5156 H 0 0 0 0 0 0 -1.1887 2.0193 -0.3933 H 0 0 0 0 0 0 0.7501 3.3776 -0.1439 H 0 0 0 0 0 0 3.0056 2.3558 0.3580 H 0 0 0 0 0 0 3.1709 -0.0915 0.5881 H 0 0 0 0 0 0 -0.5869 -6.4565 -0.3036 H 0 0 0 0 0 0 -2.6571 -8.1502 0.6865 H 0 0 0 0 0 0 -2.8852 -7.9583 -1.0406 H 0 0 0 0 0 0 -0.5152 -8.7374 -1.4361 H 0 0 0 0 0 0 -0.2900 -8.9292 0.2856 H 0 0 0 0 0 0 -1.3277 -10.7978 1.5140 H 0 0 0 0 0 0 -2.2322 -13.0628 1.3872 H 0 0 0 0 0 0 -1.9944 -10.2430 -2.6923 H 0 0 0 0 0 0 -3.6317 -11.0602 -4.1645 H 0 0 0 0 0 0 -2.0034 -11.6785 -4.5384 H 0 0 0 0 0 0 -3.4327 -12.5384 -5.0975 H 0 0 0 0 0 0 -2.2902 -15.2979 0.6728 H 0 0 0 0 0 0 -3.9185 -14.6562 1.0045 H 0 0 0 0 0 0 -3.7084 -16.0541 -0.0428 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 14 1 0 0 0 5 6 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 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 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 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02917072 > 28.9084 > 0.000103176 > 1 > ZINC02917072-931 $$$$ ZINC02921663 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -3.4111 2.1326 -13.8625 C 0 0 0 0 0 0 -3.2537 1.8591 -12.3629 C 0 0 0 0 0 0 -2.5105 2.9946 -11.6346 C 0 0 0 0 0 0 -2.3732 2.7226 -10.1945 N 0 0 0 0 0 0 -3.3990 3.2163 -9.3529 C 0 0 0 0 0 0 -3.4444 3.0794 -8.0579 N 0 0 0 0 0 0 -2.3754 2.3798 -7.5450 C 0 0 0 0 0 0 -1.3142 1.8405 -8.2238 C 0 0 0 0 0 0 -1.3121 2.0234 -9.7072 C 0 0 0 0 0 0 -0.4180 1.5739 -10.4266 O 0 0 0 0 0 0 -0.3599 1.1687 -7.3854 C 0 0 0 0 0 0 -0.7347 1.2123 -6.0574 C 0 0 0 0 0 0 -2.2492 2.0671 -5.8414 S 0 0 0 0 0 0 -0.1273 0.6358 -4.8346 C 0 0 0 0 0 0 0.5207 -0.4074 -4.8778 O 0 0 0 0 0 0 -0.2742 1.3343 -3.7040 N 0 0 0 0 0 0 0.2742 0.9533 -2.4100 C 0 0 0 0 0 0 -0.5875 1.5398 -1.2851 C 0 0 1 0 0 0 -1.5971 1.1305 -1.3574 H 0 0 0 0 0 0 -0.0156 1.2408 0.1132 C 0 0 0 0 0 0 -0.8890 1.7632 1.1080 O 0 0 0 0 0 0 -1.3175 3.0490 0.8702 C 0 0 0 0 0 0 -1.9015 3.7787 1.9234 C 0 0 0 0 0 0 -2.3353 5.1025 1.7150 C 0 0 0 0 0 0 -2.1872 5.7009 0.4487 C 0 0 0 0 0 0 -1.6143 4.9722 -0.6119 C 0 0 0 0 0 0 -1.1899 3.6444 -0.4124 C 0 0 0 0 0 0 -0.6486 2.9522 -1.4711 O 0 0 0 0 0 0 0.8900 0.4995 -7.8949 C 0 0 0 0 0 0 -2.4402 2.2415 -14.3472 H 0 0 0 0 0 0 -3.9343 1.3119 -14.3543 H 0 0 0 0 0 0 -3.9810 3.0445 -14.0433 H 0 0 0 0 0 0 -2.7130 0.9204 -12.2286 H 0 0 0 0 0 0 -4.2402 1.7114 -11.9215 H 0 0 0 0 0 0 -3.0243 3.9431 -11.8020 H 0 0 0 0 0 0 -1.5242 3.1316 -12.0836 H 0 0 0 0 0 0 -4.1908 3.7428 -9.8884 H 0 0 0 0 0 0 -0.7913 2.2007 -3.7386 H 0 0 0 0 0 0 1.2986 1.3209 -2.3410 H 0 0 0 0 0 0 0.3164 -0.1335 -2.3138 H 0 0 0 0 0 0 0.0818 0.1655 0.2649 H 0 0 0 0 0 0 0.9784 1.6753 0.2304 H 0 0 0 0 0 0 -2.0080 3.3214 2.8960 H 0 0 0 0 0 0 -2.7778 5.6591 2.5285 H 0 0 0 0 0 0 -2.5161 6.7176 0.2890 H 0 0 0 0 0 0 -1.5069 5.4289 -1.5846 H 0 0 0 0 0 0 0.6545 -0.4408 -8.3933 H 0 0 0 0 0 0 1.4164 1.1295 -8.6116 H 0 0 0 0 0 0 1.6014 0.2783 -7.1002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 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 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02921663 > 18_S_28_20_17_19 > 19.5487 > 5.82483e-05 > 1 > 18_S_28_20_17_19 > 18_S_28_20_17_19 > ZINC02921663-932 $$$$ ZINC02928060 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.9233 2.0589 1.2894 C 0 0 0 0 0 0 6.4297 1.9057 1.0902 C 0 0 0 0 0 0 5.9305 1.2788 -0.0668 C 0 0 0 0 0 0 4.5429 1.1412 -0.2542 C 0 0 0 0 0 0 3.6329 1.6383 0.7098 C 0 0 0 0 0 0 4.1391 2.2597 1.8791 C 0 0 0 0 0 0 5.5321 2.3936 2.0593 C 0 0 0 0 0 0 3.2046 2.8013 2.9480 C 0 0 0 0 0 0 2.2223 1.5047 0.5806 N 0 0 0 0 0 0 1.4691 1.3133 -0.5168 C 0 0 0 0 0 0 1.9257 1.2096 -1.6529 O 0 0 0 0 0 0 -0.0612 1.2185 -0.3139 C 0 0 0 0 0 0 -0.5815 1.6863 1.0706 C 0 0 0 0 0 0 -0.5460 3.2192 1.2371 C 0 0 0 0 0 0 -1.3231 3.9352 0.1108 C 0 0 0 0 0 0 -0.7992 3.4830 -1.2661 C 0 0 0 0 0 0 -0.8508 1.9517 -1.4237 C 0 0 0 0 0 0 -1.2502 5.4670 0.2434 C 0 0 0 0 0 0 -1.9348 5.9161 1.4558 N 0 0 2 0 0 0 -2.0419 7.6021 1.7297 S 0 0 0 0 0 0 -2.6548 7.7806 3.0521 O 0 0 0 0 0 0 -0.7323 8.1817 1.4012 O 0 0 0 0 0 0 -3.2081 8.1708 0.5105 C 0 0 0 0 0 0 -4.3231 7.5040 0.0751 C 0 0 0 0 0 0 -5.0368 8.2177 -0.9347 C 0 0 0 0 0 0 -4.4467 9.4135 -1.2577 C 0 0 0 0 0 0 -2.9954 9.6862 -0.3246 S 0 0 0 0 0 0 8.4689 1.2660 0.7770 H 0 0 0 0 0 0 8.2583 3.0177 0.8933 H 0 0 0 0 0 0 8.1814 2.0141 2.3478 H 0 0 0 0 0 0 6.6069 0.8978 -0.8181 H 0 0 0 0 0 0 4.1997 0.6414 -1.1473 H 0 0 0 0 0 0 5.9185 2.8756 2.9457 H 0 0 0 0 0 0 2.5654 2.0095 3.3386 H 0 0 0 0 0 0 3.7613 3.2217 3.7859 H 0 0 0 0 0 0 2.5775 3.5924 2.5368 H 0 0 0 0 0 0 1.6988 1.6441 1.4272 H 0 0 0 0 0 0 -0.2806 0.1539 -0.4065 H 0 0 0 0 0 0 -1.6132 1.3492 1.1815 H 0 0 0 0 0 0 -0.0407 1.2004 1.8834 H 0 0 0 0 0 0 0.4841 3.5758 1.2488 H 0 0 0 0 0 0 -0.9686 3.4778 2.2084 H 0 0 0 0 0 0 -2.3723 3.6399 0.1747 H 0 0 0 0 0 0 0.2246 3.8327 -1.4106 H 0 0 0 0 0 0 -1.3897 3.9450 -2.0585 H 0 0 0 0 0 0 -0.4775 1.6721 -2.4105 H 0 0 0 0 0 0 -1.8897 1.6214 -1.4025 H 0 0 0 0 0 0 -0.2133 5.8085 0.2631 H 0 0 0 0 0 0 -1.7184 5.9442 -0.6191 H 0 0 0 0 0 0 -1.5468 5.4905 2.2940 H 0 0 0 0 0 0 -4.6367 6.5415 0.4518 H 0 0 0 0 0 0 -5.9429 7.8332 -1.3815 H 0 0 0 0 0 0 -4.7681 10.1499 -1.9811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 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 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 M END > ZINC02928060 > -4.0906 > 8.73324e-05 > 1 > 19_R_20_18_50 > 19_R_20_18_50 > ZINC02928060-933 $$$$ ZINC02938327 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -7.1337 3.0788 1.9190 C 0 0 0 0 0 0 -6.3615 1.9743 2.3672 O 0 0 0 0 0 0 -5.2802 2.2239 3.1823 C 0 0 0 0 0 0 -4.5797 1.1005 3.6695 C 0 0 0 0 0 0 -3.4566 1.2586 4.5053 C 0 0 0 0 0 0 -3.0260 2.5513 4.8529 C 0 0 0 0 0 0 -3.7146 3.6843 4.3806 C 0 0 0 0 0 0 -4.8399 3.5225 3.5473 C 0 0 0 0 0 0 -1.5649 2.7450 5.8714 S 0 0 0 0 0 0 -1.5492 1.6960 6.8989 O 0 0 0 0 0 0 -1.4163 4.1634 6.2276 O 0 0 0 0 0 0 -0.3024 2.3746 4.7760 N 0 0 1 0 0 0 0.0099 3.3353 3.7153 C 0 0 0 0 0 0 0.2404 2.6189 2.3714 C 0 0 0 0 0 0 -1.0185 1.8614 1.8958 C 0 0 0 0 0 0 -0.8064 1.1916 0.5280 C 0 0 0 0 0 0 -0.3764 2.2138 -0.5430 C 0 0 0 0 0 0 0.9022 2.9426 -0.0712 C 0 0 0 0 0 0 0.6915 3.6232 1.2924 C 0 0 0 0 0 0 -0.1640 1.5127 -1.9052 C 0 0 0 0 0 0 0.9043 0.9254 -2.0774 O 0 0 0 0 0 0 -1.1470 1.5643 -2.8432 N 0 0 0 0 0 0 -2.4704 2.1746 -2.6216 C 0 0 0 0 0 0 -3.3152 1.8618 -3.8763 C 0 0 0 0 0 0 -2.3400 1.1573 -4.7703 C 0 0 0 0 0 0 -1.1060 0.9984 -4.1463 C 0 0 0 0 0 0 -0.0451 0.3575 -4.8248 C 0 0 0 0 0 0 -0.2679 -0.1170 -6.1362 C 0 0 0 0 0 0 -1.5269 0.0481 -6.7579 C 0 0 0 0 0 0 -2.5802 0.6917 -6.0747 C 0 0 0 0 0 0 -7.5527 3.6390 2.7560 H 0 0 0 0 0 0 -6.5438 3.7497 1.2931 H 0 0 0 0 0 0 -7.9663 2.7147 1.3172 H 0 0 0 0 0 0 -4.9090 0.1080 3.3978 H 0 0 0 0 0 0 -2.9144 0.4005 4.8754 H 0 0 0 0 0 0 -3.3725 4.6712 4.6565 H 0 0 0 0 0 0 -5.3454 4.4104 3.1999 H 0 0 0 0 0 0 0.5202 2.0839 5.3016 H 0 0 0 0 0 0 0.8922 3.9041 4.0120 H 0 0 0 0 0 0 -0.8015 4.0584 3.6179 H 0 0 0 0 0 0 1.0439 1.8920 2.5054 H 0 0 0 0 0 0 -1.8669 2.5449 1.8425 H 0 0 0 0 0 0 -1.2880 1.0947 2.6224 H 0 0 0 0 0 0 -1.7248 0.6879 0.2235 H 0 0 0 0 0 0 -0.0485 0.4108 0.6189 H 0 0 0 0 0 0 -1.1486 2.9756 -0.6259 H 0 0 0 0 0 0 1.7321 2.2374 0.0057 H 0 0 0 0 0 0 1.2036 3.6848 -0.8117 H 0 0 0 0 0 0 1.6186 4.1083 1.6009 H 0 0 0 0 0 0 -0.0502 4.4168 1.1914 H 0 0 0 0 0 0 -2.9479 1.7755 -1.7256 H 0 0 0 0 0 0 -2.3653 3.2542 -2.5079 H 0 0 0 0 0 0 -4.1542 1.2041 -3.6467 H 0 0 0 0 0 0 -3.6941 2.7665 -4.3530 H 0 0 0 0 0 0 0.9261 0.2225 -4.3729 H 0 0 0 0 0 0 0.5330 -0.6101 -6.6676 H 0 0 0 0 0 0 -1.6826 -0.3205 -7.7615 H 0 0 0 0 0 0 -3.5446 0.8216 -6.5437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC02938327 > 35.9887 > 0.0001255 > 1 > 12_R_9_13_38 > 12_R_9_13_38 > ZINC02938327-934 $$$$ ZINC02952682 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -1.2349 3.2336 -0.1896 C 0 0 0 0 0 0 0.0254 3.8695 -0.2629 C 0 0 0 0 0 0 1.1692 3.0563 -0.2713 C 0 0 0 0 0 0 1.0799 1.6813 -0.2099 C 0 0 0 0 0 0 -0.1589 1.0252 -0.1364 C 0 0 0 0 0 0 -1.3319 1.8185 -0.1274 C 0 0 0 0 0 0 -2.6968 1.1511 -0.0319 C 0 0 0 0 0 0 -3.0912 0.8395 1.3587 N 0 0 0 0 0 0 -3.6537 1.8406 2.0965 C 0 0 0 0 0 0 -3.9387 2.9536 1.6419 O 0 0 0 0 0 0 -3.9543 1.5423 3.5389 C 0 0 0 0 0 0 -4.5332 2.4999 4.3985 C 0 0 0 0 0 0 -4.7934 2.1705 5.7448 C 0 0 0 0 0 0 -4.4874 0.8786 6.2383 C 0 0 0 0 0 0 -3.8932 -0.0688 5.3763 C 0 0 0 0 0 0 -3.6354 0.2697 4.0342 C 0 0 0 0 0 0 -3.0490 -0.6507 3.1488 N 0 0 0 0 0 0 -2.7982 -1.5649 3.4957 H 0 0 0 0 0 0 -2.7665 -0.3936 1.8585 C 0 0 0 0 0 0 -2.2383 -1.2789 1.1887 O 0 0 0 0 0 0 -4.7414 0.5138 7.6717 C 0 0 0 0 0 0 -4.0275 -0.2992 8.2542 O 0 0 0 0 0 0 -5.8245 1.0754 8.2245 N 0 0 0 0 0 0 -6.2896 0.8551 9.5901 C 0 0 0 0 0 0 -7.2928 -0.3190 9.6129 C 0 0 0 0 0 0 -7.5846 -0.8369 11.0311 C 0 0 0 0 0 0 -8.7232 -0.1212 11.7790 C 0 0 0 0 0 0 -8.7883 1.4086 11.6278 C 0 0 0 0 0 0 -7.4274 2.1204 11.5562 C 0 0 0 0 0 0 -6.8609 2.1814 10.1270 C 0 0 0 0 0 0 2.3255 1.1434 -0.2310 O 0 0 0 0 0 0 3.2113 2.2305 -0.3104 C 0 0 0 0 0 0 2.4735 3.4256 -0.3331 O 0 0 0 0 0 0 -2.1310 3.8382 -0.1748 H 0 0 0 0 0 0 0.1093 4.9450 -0.3089 H 0 0 0 0 0 0 -0.2058 -0.0532 -0.0875 H 0 0 0 0 0 0 -3.4407 1.7921 -0.5092 H 0 0 0 0 0 0 -2.6919 0.2582 -0.6599 H 0 0 0 0 0 0 -4.7689 3.4881 4.0275 H 0 0 0 0 0 0 -5.2159 2.9236 6.3946 H 0 0 0 0 0 0 -3.6390 -1.0492 5.7563 H 0 0 0 0 0 0 -6.3719 1.6810 7.6355 H 0 0 0 0 0 0 -5.4290 0.5888 10.2086 H 0 0 0 0 0 0 -8.2180 -0.0629 9.0952 H 0 0 0 0 0 0 -6.8578 -1.1483 9.0523 H 0 0 0 0 0 0 -6.6714 -0.7989 11.6265 H 0 0 0 0 0 0 -7.8385 -1.8962 10.9735 H 0 0 0 0 0 0 -8.6393 -0.3712 12.8377 H 0 0 0 0 0 0 -9.6802 -0.5367 11.4599 H 0 0 0 0 0 0 -9.3532 1.8049 12.4729 H 0 0 0 0 0 0 -9.3796 1.6641 10.7474 H 0 0 0 0 0 0 -6.7111 1.6746 12.2477 H 0 0 0 0 0 0 -7.5681 3.1465 11.8984 H 0 0 0 0 0 0 -6.0625 2.9253 10.1144 H 0 0 0 0 0 0 -7.6285 2.5626 9.4521 H 0 0 0 0 0 0 3.8063 2.1508 -1.2209 H 0 0 0 0 0 0 3.8739 2.2259 0.5557 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 33 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 5 36 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02952682 > 1.5172 > 6.26243e-05 > 1 > ZINC02952682-935 $$$$ ZINC02952754 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.1883 3.2410 -0.2041 C 0 0 0 0 0 0 0.0971 3.8226 -0.2911 C 0 0 0 0 0 0 1.2040 2.9608 -0.3310 C 0 0 0 0 0 0 1.0559 1.5901 -0.2869 C 0 0 0 0 0 0 -0.2090 0.9874 -0.2005 C 0 0 0 0 0 0 -1.3459 1.8307 -0.1597 C 0 0 0 0 0 0 -2.7368 1.2218 -0.0490 C 0 0 0 0 0 0 -3.1202 0.9068 1.3438 N 0 0 0 0 0 0 -3.6251 1.9203 2.1059 C 0 0 0 0 0 0 -3.8688 3.0515 1.6724 O 0 0 0 0 0 0 -3.9133 1.6138 3.5491 C 0 0 0 0 0 0 -4.4343 2.5828 4.4327 C 0 0 0 0 0 0 -4.6851 2.2450 5.7787 C 0 0 0 0 0 0 -4.4277 0.9337 6.2482 C 0 0 0 0 0 0 -3.8910 -0.0257 5.3620 C 0 0 0 0 0 0 -3.6421 0.3212 4.0204 C 0 0 0 0 0 0 -3.1124 -0.6106 3.1115 N 0 0 0 0 0 0 -2.8961 -1.5400 3.4406 H 0 0 0 0 0 0 -2.8414 -0.3466 1.8201 C 0 0 0 0 0 0 -2.3643 -1.2441 1.1283 O 0 0 0 0 0 0 -4.6717 0.5588 7.6807 C 0 0 0 0 0 0 -3.9892 -0.2964 8.2394 O 0 0 0 0 0 0 -5.7123 1.1610 8.2672 N 0 0 0 0 0 0 -6.1320 0.9026 9.6376 C 0 0 0 0 0 0 -7.3131 1.8058 10.0273 C 0 0 0 0 0 0 -7.7483 1.6139 11.4704 C 0 0 0 0 0 0 -7.5091 2.5445 12.4150 C 0 0 0 0 0 0 -7.9571 2.4276 13.8612 C 0 0 0 0 0 0 -9.0166 1.3308 14.0582 C 0 0 0 0 0 0 -8.6414 0.0582 13.2895 C 0 0 0 0 0 0 -8.5115 0.3304 11.7800 C 0 0 0 0 0 0 2.2763 0.9991 -0.3376 O 0 0 0 0 0 0 3.2072 2.0477 -0.4179 C 0 0 0 0 0 0 2.5219 3.2739 -0.4109 O 0 0 0 0 0 0 -2.0568 3.8835 -0.1650 H 0 0 0 0 0 0 0.2270 4.8940 -0.3238 H 0 0 0 0 0 0 -0.3020 -0.0886 -0.1655 H 0 0 0 0 0 0 -3.4601 1.9015 -0.5037 H 0 0 0 0 0 0 -2.7817 0.3390 -0.6897 H 0 0 0 0 0 0 -4.6327 3.5858 4.0801 H 0 0 0 0 0 0 -5.0626 3.0060 6.4466 H 0 0 0 0 0 0 -3.6736 -1.0219 5.7233 H 0 0 0 0 0 0 -6.2500 1.8061 7.7118 H 0 0 0 0 0 0 -6.3988 -0.1511 9.7312 H 0 0 0 0 0 0 -5.2899 1.0752 10.3111 H 0 0 0 0 0 0 -7.0354 2.8503 9.8773 H 0 0 0 0 0 0 -8.1703 1.6183 9.3793 H 0 0 0 0 0 0 -6.9580 3.4393 12.1631 H 0 0 0 0 0 0 -7.0777 2.2175 14.4710 H 0 0 0 0 0 0 -8.3517 3.3878 14.1951 H 0 0 0 0 0 0 -9.1365 1.1136 15.1203 H 0 0 0 0 0 0 -9.9849 1.6901 13.7065 H 0 0 0 0 0 0 -7.6942 -0.3244 13.6726 H 0 0 0 0 0 0 -9.3813 -0.7237 13.4648 H 0 0 0 0 0 0 -9.5025 0.4141 11.3325 H 0 0 0 0 0 0 -8.0271 -0.5229 11.3060 H 0 0 0 0 0 0 3.7823 1.9556 -1.3399 H 0 0 0 0 0 0 3.8838 2.0018 0.4361 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC02952754 > -4.24922 > 9.55883e-05 > 1 > ZINC02952754-936 $$$$ ZINC02956124 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 3.9376 5.8967 0.4656 C 0 0 0 0 0 0 4.3915 4.4781 0.1182 C 0 0 0 0 0 0 3.2585 3.6246 0.1704 O 0 0 0 0 0 0 3.4276 2.2829 -0.1024 C 0 0 0 0 0 0 4.6726 1.6970 -0.4471 C 0 0 0 0 0 0 4.7658 0.3164 -0.7112 C 0 0 0 0 0 0 3.6199 -0.4958 -0.6361 C 0 0 0 0 0 0 2.3823 0.0811 -0.2952 C 0 0 0 0 0 0 2.2815 1.4591 -0.0290 C 0 0 0 0 0 0 1.0695 2.0186 0.3112 O 0 0 0 0 0 0 -0.0971 1.3072 0.4237 C 0 0 0 0 0 0 -1.1304 1.8704 0.7799 O 0 0 0 0 0 0 -0.0382 -0.1556 0.1015 C 0 0 0 0 0 0 1.1584 -0.7016 -0.2061 C 0 0 0 0 0 0 -1.2195 -1.0240 0.2140 C 0 0 0 0 0 0 -1.1149 -2.3187 0.5539 N 0 0 0 0 0 0 -2.3445 -2.9622 0.5507 N 0 0 0 0 0 0 -3.3343 -2.1451 0.1819 C 0 0 0 0 0 0 -2.8527 -0.5054 -0.2111 S 0 0 0 0 0 0 -4.6574 -2.5360 0.0932 N 0 0 0 0 0 0 -5.3026 -3.8084 0.3337 C 0 0 0 0 0 0 -6.8021 -3.7191 0.1564 C 0 0 0 0 0 0 -7.5785 -2.9885 1.0931 C 0 0 0 0 0 0 -8.9799 -2.8806 0.9406 C 0 0 0 0 0 0 -9.5679 -3.5159 -0.1646 C 0 0 0 0 0 0 -8.8147 -4.2238 -1.0786 C 0 0 0 0 0 0 -7.4220 -4.3463 -0.9503 C 0 0 0 0 0 0 -9.6259 -4.7295 -2.0416 O 0 0 0 0 0 0 -10.9258 -4.3188 -1.7028 C 0 0 0 0 0 0 -10.8755 -3.5556 -0.5246 O 0 0 0 0 0 0 3.1848 6.2486 -0.2401 H 0 0 0 0 0 0 3.5014 5.9324 1.4642 H 0 0 0 0 0 0 4.7752 6.5936 0.4394 H 0 0 0 0 0 0 5.1493 4.1506 0.8316 H 0 0 0 0 0 0 4.8312 4.4680 -0.8803 H 0 0 0 0 0 0 5.5740 2.2863 -0.5152 H 0 0 0 0 0 0 5.7196 -0.1195 -0.9721 H 0 0 0 0 0 0 3.6949 -1.5546 -0.8396 H 0 0 0 0 0 0 1.2392 -1.7606 -0.4054 H 0 0 0 0 0 0 -5.2955 -1.8140 -0.2058 H 0 0 0 0 0 0 -4.8859 -4.5567 -0.3423 H 0 0 0 0 0 0 -5.0774 -4.1412 1.3482 H 0 0 0 0 0 0 -7.0946 -2.5101 1.9328 H 0 0 0 0 0 0 -9.5817 -2.3292 1.6477 H 0 0 0 0 0 0 -6.8495 -4.9010 -1.6787 H 0 0 0 0 0 0 -11.5561 -5.1946 -1.5442 H 0 0 0 0 0 0 -11.3417 -3.7166 -2.5114 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 2 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 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 M END > ZINC02956124 > 10.1169 > 7.76531e-05 > 1 > ZINC02956124-937 $$$$ ZINC02956134 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -11.8223 6.8849 -1.6370 C 0 0 0 0 0 0 -11.5932 6.5837 -0.1503 C 0 0 0 0 0 0 -10.9899 5.2653 0.0553 N 0 0 0 0 0 0 -11.9873 4.2211 0.3001 C 0 0 0 0 0 0 -12.2347 4.0027 1.7983 C 0 0 0 0 0 0 -9.6449 5.0342 0.0261 C 0 0 0 0 0 0 -8.7358 6.0483 -0.3689 C 0 0 0 0 0 0 -7.3479 5.8129 -0.4005 C 0 0 0 0 0 0 -6.8447 4.5527 -0.0344 C 0 0 0 0 0 0 -5.4237 4.2387 -0.0488 C 0 0 0 0 0 0 -4.9404 3.0216 0.2844 C 0 0 0 0 0 0 -5.9040 1.9692 0.7458 C 0 0 0 0 0 0 -5.5470 0.8579 1.1314 O 0 0 0 0 0 0 -7.2395 2.2940 0.7301 O 0 0 0 0 0 0 -7.7201 3.5304 0.3617 C 0 0 0 0 0 0 -9.1077 3.7728 0.3897 C 0 0 0 0 0 0 -3.4870 2.7990 0.2863 C 0 0 0 0 0 0 -2.6193 3.8006 0.5015 N 0 0 0 0 0 0 -1.3001 3.3800 0.4075 N 0 0 0 0 0 0 -1.2105 2.0840 0.0975 C 0 0 0 0 0 0 -2.7390 1.2530 -0.1226 S 0 0 0 0 0 0 -0.0117 1.4170 -0.0610 N 0 0 0 0 0 0 1.3663 1.8461 0.0522 C 0 0 0 0 0 0 2.3174 0.7232 -0.2172 C 0 0 0 0 0 0 3.6817 0.6405 -0.2339 C 0 0 0 0 0 0 4.0019 -0.7073 -0.5584 C 0 0 0 0 0 0 2.8078 -1.3512 -0.7166 C 0 0 0 0 0 0 1.7702 -0.4946 -0.5127 O 0 0 0 0 0 0 -12.4945 6.1541 -2.0870 H 0 0 0 0 0 0 -12.2710 7.8698 -1.7666 H 0 0 0 0 0 0 -10.8906 6.8685 -2.2018 H 0 0 0 0 0 0 -12.5471 6.6396 0.3770 H 0 0 0 0 0 0 -10.9783 7.3587 0.3081 H 0 0 0 0 0 0 -12.9287 4.4892 -0.1825 H 0 0 0 0 0 0 -11.6868 3.2887 -0.1789 H 0 0 0 0 0 0 -12.9791 3.2225 1.9568 H 0 0 0 0 0 0 -11.3259 3.7033 2.3198 H 0 0 0 0 0 0 -12.6036 4.9122 2.2727 H 0 0 0 0 0 0 -9.0808 7.0265 -0.6641 H 0 0 0 0 0 0 -6.6778 6.6025 -0.7075 H 0 0 0 0 0 0 -4.7509 5.0296 -0.3484 H 0 0 0 0 0 0 -9.7452 2.9636 0.7077 H 0 0 0 0 0 0 -0.0782 0.4339 -0.2860 H 0 0 0 0 0 0 1.5439 2.6624 -0.6490 H 0 0 0 0 0 0 1.5336 2.2450 1.0535 H 0 0 0 0 0 0 4.3655 1.4531 -0.0357 H 0 0 0 0 0 0 4.9817 -1.1504 -0.6626 H 0 0 0 0 0 0 2.5287 -2.3660 -0.9618 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 16 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 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 1 0 0 0 16 42 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC02956134 > -13.0246 > 6.93478e-05 > 1 > ZINC02956134-938 $$$$ ZINC02959858 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -7.3054 3.6589 -2.1544 C 0 0 0 0 0 0 -6.1892 2.6220 -1.9570 C 0 0 1 0 0 0 -6.4719 1.7033 -2.4698 H 0 0 0 0 0 0 -4.8608 3.0780 -2.5808 C 0 0 0 0 0 0 -4.8130 3.5434 -3.7186 O 0 0 0 0 0 0 -3.7720 2.9333 -1.8229 N 0 0 0 0 0 0 -2.5038 3.3576 -2.2828 N 0 0 0 0 0 0 -1.2938 2.9755 -1.8110 C 0 0 0 0 0 0 0.0758 3.7537 -2.3379 S 0 0 0 0 0 0 -1.4370 1.9559 -0.9212 N 0 0 0 0 0 0 -0.5576 1.2928 -0.0162 C 0 0 0 0 0 0 -1.1603 0.5063 1.0177 C 0 0 0 0 0 0 -0.2968 -0.1605 1.9205 C 0 0 0 0 0 0 1.0944 -0.0440 1.7812 C 0 0 0 0 0 0 1.5898 0.7406 0.7344 C 0 0 0 0 0 0 0.7865 1.3775 -0.1308 N 0 0 0 0 0 0 -2.6501 0.3626 1.1900 C 0 0 0 0 0 0 -3.4806 0.7962 0.3859 O 0 0 0 0 0 0 -3.0042 -0.2824 2.3156 O 0 0 0 0 0 0 -4.3811 -0.4651 2.6075 C 0 0 0 0 0 0 -5.9890 2.4282 -0.5543 O 0 0 0 0 0 0 -6.7358 1.4547 0.0652 C 0 0 0 0 0 0 -6.7721 0.1261 -0.4157 C 0 0 0 0 0 0 -7.5174 -0.8553 0.2625 C 0 0 0 0 0 0 -8.2212 -0.5161 1.4316 C 0 0 0 0 0 0 -8.1733 0.8012 1.9264 C 0 0 0 0 0 0 -7.4244 1.7969 1.2501 C 0 0 0 0 0 0 -7.3202 3.1038 1.6775 O 0 0 0 0 0 0 -8.0406 3.4945 2.8364 C 0 0 0 0 0 0 -7.4864 3.8489 -3.2130 H 0 0 0 0 0 0 -8.2405 3.3131 -1.7145 H 0 0 0 0 0 0 -7.0474 4.6078 -1.6833 H 0 0 0 0 0 0 -3.8084 2.6555 -0.8499 H 0 0 0 0 0 0 -2.5987 4.0501 -3.0179 H 0 0 0 0 0 0 -2.3861 1.6270 -0.8280 H 0 0 0 0 0 0 -0.6786 -0.7707 2.7258 H 0 0 0 0 0 0 1.7698 -0.5448 2.4589 H 0 0 0 0 0 0 2.6530 0.8578 0.5854 H 0 0 0 0 0 0 -4.8945 0.4946 2.6837 H 0 0 0 0 0 0 -4.8679 -1.0568 1.8311 H 0 0 0 0 0 0 -4.4950 -0.9886 3.5565 H 0 0 0 0 0 0 -6.2139 -0.1554 -1.2958 H 0 0 0 0 0 0 -7.5449 -1.8684 -0.1126 H 0 0 0 0 0 0 -8.7965 -1.2678 1.9529 H 0 0 0 0 0 0 -8.7208 1.0229 2.8293 H 0 0 0 0 0 0 -7.8692 4.5542 3.0250 H 0 0 0 0 0 0 -9.1143 3.3530 2.7054 H 0 0 0 0 0 0 -7.7067 2.9451 3.7175 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 21 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 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 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 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 20 41 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 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 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 > ZINC02959858 > 2_S_21_4_1_3 > -28.4771 > 0.000128061 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC02959858-939 $$$$ ZINC02964513 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.0378 13.3772 -4.8800 C 0 0 0 0 0 0 -6.2954 12.9473 -3.4278 C 0 0 0 0 0 0 -7.7999 12.7304 -3.1942 C 0 0 0 0 0 0 -5.4576 11.6988 -3.0735 C 0 0 0 0 0 0 -5.4592 11.3166 -1.5760 C 0 0 1 0 0 0 -6.4713 11.1154 -1.2238 H 0 0 0 0 0 0 -4.6017 10.0809 -1.2963 C 0 0 0 0 0 0 -4.8172 8.9858 -1.8160 O 0 0 0 0 0 0 -3.6517 10.4413 -0.4269 N 0 0 0 0 0 0 -3.8409 11.7819 -0.1591 C 0 0 0 0 0 0 -4.8319 12.3431 -0.7667 N 0 0 0 0 0 0 -2.9136 12.4553 0.7799 C 0 0 0 0 0 0 -3.0245 13.8204 1.1168 C 0 0 0 0 0 0 -2.1056 14.3925 2.0179 C 0 0 0 0 0 0 -1.0831 13.6003 2.5762 C 0 0 0 0 0 0 -0.9762 12.2368 2.2363 C 0 0 0 0 0 0 -1.8901 11.6527 1.3354 C 0 0 0 0 0 0 -1.7573 10.2902 1.0147 N 0 0 0 0 0 0 -2.5871 9.7237 0.1836 C 0 0 0 0 0 0 -2.4810 7.9595 -0.2867 S 0 0 0 0 0 0 -1.0369 7.4128 0.6803 C 0 0 0 0 0 0 -0.6602 5.9413 0.5024 C 0 0 0 0 0 0 0.3921 5.5441 0.9950 O 0 0 0 0 0 0 -1.5125 5.1694 -0.1971 N 0 0 0 0 0 0 -1.4332 3.7870 -0.5214 C 0 0 0 0 0 0 -2.2654 3.3244 -1.5614 C 0 0 0 0 0 0 -2.2565 1.9666 -1.9290 C 0 0 0 0 0 0 -1.4220 1.0552 -1.2555 C 0 0 0 0 0 0 -0.5877 1.4972 -0.1996 C 0 0 0 0 0 0 -0.6046 2.8609 0.1584 C 0 0 0 0 0 0 0.2515 0.6737 0.5194 O 0 0 0 0 0 0 0.3077 -0.7007 0.1681 C 0 0 0 0 0 0 -6.3364 12.6001 -5.5846 H 0 0 0 0 0 0 -6.5937 14.2819 -5.1283 H 0 0 0 0 0 0 -4.9814 13.5897 -5.0477 H 0 0 0 0 0 0 -5.9726 13.7704 -2.7882 H 0 0 0 0 0 0 -8.1764 11.8868 -3.7738 H 0 0 0 0 0 0 -8.0210 12.5405 -2.1442 H 0 0 0 0 0 0 -8.3724 13.6122 -3.4837 H 0 0 0 0 0 0 -4.4264 11.8579 -3.3936 H 0 0 0 0 0 0 -5.8166 10.8509 -3.6598 H 0 0 0 0 0 0 -3.8101 14.4256 0.6863 H 0 0 0 0 0 0 -2.1848 15.4379 2.2803 H 0 0 0 0 0 0 -0.3776 14.0387 3.2675 H 0 0 0 0 0 0 -0.1874 11.6389 2.6705 H 0 0 0 0 0 0 -1.2275 7.5911 1.7389 H 0 0 0 0 0 0 -0.1753 8.0220 0.4052 H 0 0 0 0 0 0 -2.2982 5.6675 -0.5889 H 0 0 0 0 0 0 -2.9143 4.0068 -2.0915 H 0 0 0 0 0 0 -2.8929 1.6218 -2.7307 H 0 0 0 0 0 0 -1.4434 0.0217 -1.5651 H 0 0 0 0 0 0 0.0308 3.1712 0.9739 H 0 0 0 0 0 0 1.0204 -1.2086 0.8179 H 0 0 0 0 0 0 -0.6607 -1.1854 0.2989 H 0 0 0 0 0 0 0.6452 -0.8359 -0.8603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC02964513 > 5_S_11_7_4_6 > 21.5703 > 0.000120425 > 1 > 5_S_11_7_4_6 > 5_S_11_7_4_6 > ZINC02964513-940 $$$$ ZINC02965009 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.8512 0.0014 1.2748 C 0 0 0 0 0 0 -3.7017 0.5086 2.1552 C 0 0 0 0 0 0 -3.5852 2.0436 2.1540 C 0 0 0 0 0 0 -2.3903 2.5343 2.9742 C 0 0 0 0 0 0 -2.2062 2.0988 4.1072 O 0 0 0 0 0 0 -1.5825 3.4190 2.3723 N 0 0 0 0 0 0 -0.3672 3.9724 2.8596 C 0 0 0 0 0 0 -0.2150 4.3351 4.2200 C 0 0 0 0 0 0 0.9756 4.9356 4.6848 C 0 0 0 0 0 0 2.0409 5.1531 3.7816 C 0 0 0 0 0 0 1.9012 4.8001 2.4260 C 0 0 0 0 0 0 0.7011 4.2254 1.9604 C 0 0 0 0 0 0 0.6187 3.7591 0.2197 S 0 0 0 0 0 0 1.6624 4.5032 -0.5040 O 0 0 0 0 0 0 -0.7857 3.8455 -0.2216 O 0 0 0 0 0 0 1.0899 2.0311 0.2502 C 0 0 0 0 0 0 0.0996 1.0357 0.3688 C 0 0 0 0 0 0 0.4767 -0.3199 0.4358 C 0 0 0 0 0 0 1.8409 -0.6774 0.3851 C 0 0 0 0 0 0 2.8281 0.3239 0.2621 C 0 0 0 0 0 0 2.4533 1.6808 0.1974 C 0 0 0 0 0 0 2.2439 -2.1360 0.4555 C 0 0 0 0 0 0 1.1067 5.2974 6.1364 C 0 0 0 0 0 0 0.5728 4.6205 7.0108 O 0 0 0 0 0 0 1.7853 6.4252 6.3841 N 0 0 0 0 0 0 2.0137 6.9832 7.6772 C 0 0 0 0 0 0 2.0579 8.4919 7.7990 C 0 0 0 0 0 0 3.3283 7.6952 7.9181 C 0 0 0 0 0 0 -5.8107 0.3927 1.6147 H 0 0 0 0 0 0 -4.7163 0.2994 0.2346 H 0 0 0 0 0 0 -4.9104 -1.0871 1.3026 H 0 0 0 0 0 0 -2.7642 0.0668 1.8145 H 0 0 0 0 0 0 -3.8489 0.1542 3.1771 H 0 0 0 0 0 0 -4.4885 2.4861 2.5751 H 0 0 0 0 0 0 -3.5065 2.4075 1.1285 H 0 0 0 0 0 0 -1.7835 3.6144 1.3945 H 0 0 0 0 0 0 -1.0182 4.1639 4.9248 H 0 0 0 0 0 0 2.9750 5.5782 4.1208 H 0 0 0 0 0 0 2.7164 4.9677 1.7364 H 0 0 0 0 0 0 -0.9434 1.3126 0.4054 H 0 0 0 0 0 0 -0.2846 -1.0820 0.5265 H 0 0 0 0 0 0 3.8743 0.0562 0.2171 H 0 0 0 0 0 0 3.2029 2.4534 0.1035 H 0 0 0 0 0 0 2.2564 -2.5721 -0.5437 H 0 0 0 0 0 0 3.2374 -2.2471 0.8912 H 0 0 0 0 0 0 1.5442 -2.7040 1.0694 H 0 0 0 0 0 0 2.1312 6.9313 5.5859 H 0 0 0 0 0 0 1.5964 6.4465 8.5297 H 0 0 0 0 0 0 1.9180 9.0858 6.8976 H 0 0 0 0 0 0 1.6539 8.9315 8.7093 H 0 0 0 0 0 0 3.7719 7.6036 8.9081 H 0 0 0 0 0 0 4.0396 7.7558 7.0966 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 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 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02965009 > 35.0025 > 9.41004e-05 > 1 > ZINC02965009-941 $$$$ ZINC02969632 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.8578 10.0180 -7.9934 C 0 0 0 0 0 0 -0.2176 9.4212 -6.7373 C 0 0 0 0 0 0 -0.8154 8.1665 -6.4605 O 0 0 0 0 0 0 -0.3986 7.4663 -5.3953 C 0 0 0 0 0 0 0.4813 7.8269 -4.6123 O 0 0 0 0 0 0 -1.1508 6.1445 -5.2520 C 0 0 0 0 0 0 -0.5872 5.1499 -3.8374 S 0 0 0 0 0 0 -1.5906 3.6975 -3.8640 C 0 0 0 0 0 0 -2.5237 3.5846 -4.8361 N 0 0 0 0 0 0 -3.3073 2.4861 -4.8783 C 0 0 0 0 0 0 -4.2893 2.3429 -5.8815 C 0 0 0 0 0 0 -5.1145 1.1999 -5.9347 C 0 0 0 0 0 0 -4.9717 0.1735 -4.9799 C 0 0 0 0 0 0 -3.9999 0.2906 -3.9683 C 0 0 0 0 0 0 -3.1851 1.4389 -3.9314 C 0 0 0 0 0 0 -2.2034 1.5649 -2.9160 C 0 0 0 0 0 0 -1.4080 2.7110 -2.8985 N 0 0 0 0 0 0 -0.5174 2.7027 -1.8775 N 0 0 0 0 0 0 -0.8009 1.5318 -1.3198 C 0 0 0 0 0 0 -1.8161 0.8082 -1.8863 N 0 0 0 0 0 0 -0.0888 1.0827 -0.0891 C 0 0 0 0 0 0 -0.7825 1.5777 1.1873 C 0 0 0 0 0 0 -0.0493 1.1355 2.4267 C 0 0 0 0 0 0 0.9734 1.7677 3.0795 C 0 0 0 0 0 0 1.3002 0.9698 4.1508 N 0 0 0 0 0 0 2.0211 1.1666 4.8322 H 0 0 0 0 0 0 0.5490 -0.1431 4.2244 N 0 0 0 0 0 0 -0.2672 -0.0519 3.1881 C 0 0 0 0 0 0 -1.2690 -1.1414 2.9488 C 0 0 0 0 0 0 1.6762 3.0531 2.7981 C 0 0 0 0 0 0 -1.9293 10.1642 -7.8554 H 0 0 0 0 0 0 -0.4159 10.9859 -8.2303 H 0 0 0 0 0 0 -0.7144 9.3649 -8.8544 H 0 0 0 0 0 0 -0.3555 10.0929 -5.8885 H 0 0 0 0 0 0 0.8562 9.2957 -6.8851 H 0 0 0 0 0 0 -1.0273 5.5648 -6.1664 H 0 0 0 0 0 0 -2.2143 6.3533 -5.1390 H 0 0 0 0 0 0 -4.4118 3.1209 -6.6210 H 0 0 0 0 0 0 -5.8599 1.1118 -6.7121 H 0 0 0 0 0 0 -5.6055 -0.7013 -5.0231 H 0 0 0 0 0 0 -3.8777 -0.4883 -3.2285 H 0 0 0 0 0 0 -0.0351 -0.0063 -0.0897 H 0 0 0 0 0 0 0.9395 1.4444 -0.1229 H 0 0 0 0 0 0 -0.8581 2.6651 1.1522 H 0 0 0 0 0 0 -1.8107 1.2143 1.1963 H 0 0 0 0 0 0 -1.3797 -1.3456 1.8843 H 0 0 0 0 0 0 -0.9697 -2.0708 3.4340 H 0 0 0 0 0 0 -2.2462 -0.8608 3.3404 H 0 0 0 0 0 0 1.2551 3.8612 3.3961 H 0 0 0 0 0 0 2.7397 2.9783 3.0250 H 0 0 0 0 0 0 1.5801 3.3284 1.7476 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 20 2 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 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 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 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC02969632 > -6.17115 > 0.00014336 > 1 > ZINC02969632-942 $$$$ ZINC02970935 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -10.5141 -3.8921 0.3138 C 0 0 0 0 0 0 -9.0567 -3.6478 0.4957 C 0 0 0 0 0 0 -8.1526 -2.8598 -0.1579 C 0 0 0 0 0 0 -6.9406 -3.1135 0.5420 C 0 0 0 0 0 0 -7.0926 -3.9731 1.5294 N 0 0 0 0 0 0 -8.4478 -4.3224 1.5073 O 0 0 0 0 0 0 -5.6758 -2.5499 0.2784 N 0 0 0 0 0 0 -5.3147 -1.6864 -0.6845 C 0 0 0 0 0 0 -6.0825 -1.2135 -1.5198 O 0 0 0 0 0 0 -3.8484 -1.2595 -0.7065 C 0 0 0 0 0 0 -2.6863 -2.5614 -0.1869 S 0 0 0 0 0 0 -1.0785 -1.6957 -0.3540 C 0 0 0 0 0 0 -1.0039 -0.4493 -0.7163 N 0 0 0 0 0 0 0.2241 0.2129 -0.6585 C 0 0 0 0 0 0 0.3158 1.5447 -1.1117 C 0 0 0 0 0 0 1.5387 2.2389 -1.0297 C 0 0 0 0 0 0 2.6751 1.6059 -0.4901 C 0 0 0 0 0 0 2.5882 0.2756 -0.0354 C 0 0 0 0 0 0 1.3629 -0.4207 -0.1213 C 0 0 0 0 0 0 1.2352 -1.8460 0.3301 C 0 0 0 0 0 0 2.1845 -2.3875 0.9018 O 0 0 0 0 0 0 0.0675 -2.4750 0.0081 N 0 0 0 0 0 0 -0.0150 -3.9678 0.0362 C 0 0 0 0 0 0 -0.1373 -4.5251 1.4732 C 0 0 0 0 0 0 -0.3610 -6.0466 1.4567 C 0 0 0 0 0 0 0.7469 -6.7680 0.6702 C 0 0 0 0 0 0 0.8773 -6.2128 -0.7583 C 0 0 0 0 0 0 1.1163 -4.6936 -0.7403 C 0 0 0 0 0 0 -11.0650 -3.6152 1.2125 H 0 0 0 0 0 0 -10.9071 -3.3094 -0.5191 H 0 0 0 0 0 0 -10.7045 -4.9459 0.1112 H 0 0 0 0 0 0 -8.3300 -2.2081 -1.0006 H 0 0 0 0 0 0 -4.9440 -2.8685 0.8928 H 0 0 0 0 0 0 -3.7315 -0.3893 -0.0600 H 0 0 0 0 0 0 -3.5915 -0.9412 -1.7178 H 0 0 0 0 0 0 -0.5535 2.0400 -1.5199 H 0 0 0 0 0 0 1.6035 3.2594 -1.3782 H 0 0 0 0 0 0 3.6131 2.1386 -0.4258 H 0 0 0 0 0 0 3.4616 -0.2120 0.3752 H 0 0 0 0 0 0 -0.8895 -4.3055 -0.5132 H 0 0 0 0 0 0 0.7641 -4.3005 2.0454 H 0 0 0 0 0 0 -0.9622 -4.0436 1.9991 H 0 0 0 0 0 0 -1.3313 -6.2707 1.0112 H 0 0 0 0 0 0 -0.3975 -6.4268 2.4783 H 0 0 0 0 0 0 0.5425 -7.8388 0.6363 H 0 0 0 0 0 0 1.6977 -6.6538 1.1933 H 0 0 0 0 0 0 -0.0255 -6.4409 -1.3264 H 0 0 0 0 0 0 1.6988 -6.7105 -1.2753 H 0 0 0 0 0 0 1.1722 -4.3192 -1.7633 H 0 0 0 0 0 0 2.0942 -4.5166 -0.2936 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 1 0 0 0 23 24 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 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02970935 > -3.03177 > 8.70785e-05 > 1 > ZINC02970935-943 $$$$ ZINC02970954 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.3969 8.8693 -0.1738 C 0 0 0 0 0 0 -7.5183 7.7141 0.1669 C 0 0 0 0 0 0 -6.4623 7.1602 -0.5005 C 0 0 0 0 0 0 -6.0520 6.0882 0.3457 C 0 0 0 0 0 0 -6.7800 5.9788 1.4420 N 0 0 0 0 0 0 -8.3791 7.1467 2.0301 H 0 0 0 0 0 0 -7.6755 6.9791 1.3227 N 0 0 0 0 0 0 -4.9891 5.1931 0.1154 N 0 0 0 0 0 0 -4.1577 5.1137 -0.9369 C 0 0 0 0 0 0 -4.1844 5.8649 -1.9100 O 0 0 0 0 0 0 -3.1015 4.0141 -0.8794 C 0 0 0 0 0 0 -3.7503 2.4138 -0.3064 S 0 0 0 0 0 0 -2.2292 1.3928 -0.3008 C 0 0 0 0 0 0 -1.0737 1.8683 -0.6591 N 0 0 0 0 0 0 0.0516 1.0408 -0.6455 C 0 0 0 0 0 0 1.3010 1.5698 -1.0289 C 0 0 0 0 0 0 2.4492 0.7539 -1.0245 C 0 0 0 0 0 0 2.3538 -0.5963 -0.6364 C 0 0 0 0 0 0 1.1080 -1.1299 -0.2529 C 0 0 0 0 0 0 -0.0428 -0.3115 -0.2577 C 0 0 0 0 0 0 -1.3861 -0.8449 0.1441 C 0 0 0 0 0 0 -1.4985 -2.0331 0.4633 O 0 0 0 0 0 0 -2.4207 0.0413 0.1182 N 0 0 0 0 0 0 -3.7466 -0.4238 0.5913 C 0 0 0 0 0 0 -4.0035 -0.0277 2.0615 C 0 0 1 0 0 0 -4.0677 1.0551 2.1652 H 0 0 0 0 0 0 -5.2635 -0.6740 2.6569 C 0 0 0 0 0 0 -4.7693 -1.3052 3.9451 C 0 0 0 0 0 0 -3.3158 -1.6078 3.6142 C 0 0 0 0 0 0 -2.9226 -0.4592 2.8819 O 0 0 0 0 0 0 -9.4381 8.5564 -0.2544 H 0 0 0 0 0 0 -8.3306 9.6469 0.5874 H 0 0 0 0 0 0 -8.1057 9.3099 -1.1277 H 0 0 0 0 0 0 -6.0475 7.4738 -1.4479 H 0 0 0 0 0 0 -4.8625 4.5072 0.8411 H 0 0 0 0 0 0 -2.2980 4.3400 -0.2183 H 0 0 0 0 0 0 -2.6661 3.8850 -1.8712 H 0 0 0 0 0 0 1.3825 2.6049 -1.3281 H 0 0 0 0 0 0 3.4037 1.1652 -1.3189 H 0 0 0 0 0 0 3.2342 -1.2228 -0.6318 H 0 0 0 0 0 0 1.0346 -2.1662 0.0464 H 0 0 0 0 0 0 -4.5549 -0.0813 -0.0534 H 0 0 0 0 0 0 -3.8279 -1.5088 0.5081 H 0 0 0 0 0 0 -6.0611 0.0491 2.8303 H 0 0 0 0 0 0 -5.6565 -1.4475 1.9959 H 0 0 0 0 0 0 -5.3336 -2.1919 4.2349 H 0 0 0 0 0 0 -4.8189 -0.5839 4.7618 H 0 0 0 0 0 0 -3.2302 -2.4932 2.9817 H 0 0 0 0 0 0 -2.6976 -1.7531 4.5004 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 7 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 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 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 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 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 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02970954 > 25_R_30_24_27_26 > -11.6934 > 8.07234e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC02970954-944 $$$$ ZINC02970954 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -8.4045 8.7991 -0.0098 C 0 0 0 0 0 0 -7.4782 7.6743 0.3381 C 0 0 0 0 0 0 -6.4473 7.0987 -0.4610 C 0 0 0 0 0 0 -5.9346 6.1242 0.3489 C 0 0 0 0 0 0 -6.6297 6.1446 1.5345 N 0 0 0 0 0 0 -6.4885 5.5497 2.3390 H 0 0 0 0 0 0 -7.5810 7.0977 1.5299 N 0 0 0 0 0 0 -4.9244 5.2503 0.1048 N 0 0 0 0 0 0 -4.1691 5.1173 -1.0012 C 0 0 0 0 0 0 -4.2698 5.8150 -2.0075 O 0 0 0 0 0 0 -3.1064 4.0238 -0.9609 C 0 0 0 0 0 0 -3.7411 2.4288 -0.3587 S 0 0 0 0 0 0 -2.2082 1.4259 -0.3231 C 0 0 0 0 0 0 -1.0517 1.9174 -0.6554 N 0 0 0 0 0 0 0.0859 1.1083 -0.6069 C 0 0 0 0 0 0 1.3359 1.6540 -0.9643 C 0 0 0 0 0 0 2.4968 0.8574 -0.9220 C 0 0 0 0 0 0 2.4137 -0.4900 -0.5217 C 0 0 0 0 0 0 1.1674 -1.0403 -0.1643 C 0 0 0 0 0 0 0.0038 -0.2413 -0.2073 C 0 0 0 0 0 0 -1.3407 -0.7936 0.1635 C 0 0 0 0 0 0 -1.4416 -1.9794 0.4944 O 0 0 0 0 0 0 -2.3903 0.0728 0.0943 N 0 0 0 0 0 0 -3.7269 -0.4205 0.5052 C 0 0 0 0 0 0 -4.0624 -0.0381 1.9637 C 0 0 1 0 0 0 -4.1853 1.0400 2.0613 H 0 0 0 0 0 0 -5.3113 -0.7475 2.5095 C 0 0 0 0 0 0 -4.8293 -1.3894 3.7978 C 0 0 0 0 0 0 -3.3491 -1.6011 3.5182 C 0 0 0 0 0 0 -2.9971 -0.4125 2.8302 O 0 0 0 0 0 0 -9.4442 8.4741 0.0283 H 0 0 0 0 0 0 -8.2884 9.6295 0.6866 H 0 0 0 0 0 0 -8.2091 9.1757 -1.0136 H 0 0 0 0 0 0 -6.1451 7.3673 -1.4632 H 0 0 0 0 0 0 -4.7173 4.5943 0.8394 H 0 0 0 0 0 0 -2.2892 4.3599 -0.3221 H 0 0 0 0 0 0 -2.6928 3.8860 -1.9610 H 0 0 0 0 0 0 1.4085 2.6872 -1.2725 H 0 0 0 0 0 0 3.4516 1.2813 -1.1967 H 0 0 0 0 0 0 3.3038 -1.1017 -0.4884 H 0 0 0 0 0 0 1.1035 -2.0748 0.1434 H 0 0 0 0 0 0 -4.5109 -0.0913 -0.1756 H 0 0 0 0 0 0 -3.7808 -1.5064 0.4123 H 0 0 0 0 0 0 -6.1411 -0.0606 2.6783 H 0 0 0 0 0 0 -5.6572 -1.5190 1.8203 H 0 0 0 0 0 0 -5.3527 -2.3146 4.0403 H 0 0 0 0 0 0 -4.9507 -0.6977 4.6322 H 0 0 0 0 0 0 -3.1881 -2.4640 2.8694 H 0 0 0 0 0 0 -2.7582 -1.7336 4.4249 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 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 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 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 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 30 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 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC02970954 > 25_R_30_24_27_26 > -3.92237 > 7.12222e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC02970954-945 $$$$ ZINC02973502 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.9228 7.0170 0.2216 C 0 0 0 0 0 0 -1.8797 6.0604 0.1548 O 0 0 0 0 0 0 -2.1634 4.7627 0.3620 C 0 0 0 0 0 0 -3.2948 4.3453 0.6139 O 0 0 0 0 0 0 -0.9680 3.8779 0.2569 C 0 0 0 0 0 0 0.3221 4.3904 -0.0289 C 0 0 0 0 0 0 1.4318 3.5253 -0.1220 C 0 0 0 0 0 0 1.2621 2.1377 0.0692 C 0 0 0 0 0 0 -0.0113 1.6310 0.3507 C 0 0 0 0 0 0 -1.1263 2.4860 0.4471 C 0 0 0 0 0 0 -0.1397 0.2451 0.5336 N 0 0 0 0 0 0 -1.0558 -0.1263 0.7415 H 0 0 0 0 0 0 0.8680 -0.6610 0.4431 C 0 0 0 0 0 0 0.4284 -2.2498 0.7088 S 0 0 0 0 0 0 2.1282 -0.1569 0.1529 N 0 0 0 0 0 0 2.4092 1.1734 -0.0178 C 0 0 0 0 0 0 3.5420 1.6213 -0.2202 O 0 0 0 0 0 0 3.2635 -1.0862 -0.0996 C 0 0 0 0 0 0 3.5391 -1.3196 -1.5820 C 0 0 0 0 0 0 2.7637 -2.2425 -2.3144 C 0 0 0 0 0 0 3.0082 -2.4465 -3.6861 C 0 0 0 0 0 0 4.0438 -1.7425 -4.3400 C 0 0 0 0 0 0 4.8022 -0.8024 -3.6111 C 0 0 0 0 0 0 4.5591 -0.5997 -2.2389 C 0 0 0 0 0 0 4.3042 -1.9274 -5.8089 C 0 0 0 0 0 0 4.2501 -0.9507 -6.5560 O 0 0 0 0 0 0 4.6160 -3.1672 -6.2532 N 0 0 0 0 0 0 4.9060 -4.3460 -5.4312 C 0 0 0 0 0 0 5.2188 -5.4793 -6.4114 C 0 0 0 0 0 0 5.6701 -4.7673 -7.6786 C 0 0 0 0 0 0 4.8900 -3.4522 -7.6618 C 0 0 0 0 0 0 -3.3868 7.0177 1.2088 H 0 0 0 0 0 0 -2.5261 8.0139 0.0305 H 0 0 0 0 0 0 -3.6911 6.8068 -0.5237 H 0 0 0 0 0 0 0.4764 5.4497 -0.1806 H 0 0 0 0 0 0 2.4116 3.9272 -0.3418 H 0 0 0 0 0 0 -2.1054 2.0811 0.6649 H 0 0 0 0 0 0 4.1725 -0.6956 0.3628 H 0 0 0 0 0 0 3.1636 -2.0552 0.3871 H 0 0 0 0 0 0 1.9738 -2.7982 -1.8309 H 0 0 0 0 0 0 2.3900 -3.1404 -4.2374 H 0 0 0 0 0 0 5.5748 -0.2331 -4.1089 H 0 0 0 0 0 0 5.1520 0.1235 -1.6964 H 0 0 0 0 0 0 5.7698 -4.1340 -4.7987 H 0 0 0 0 0 0 4.0763 -4.6263 -4.7836 H 0 0 0 0 0 0 4.3101 -6.0475 -6.6165 H 0 0 0 0 0 0 5.9655 -6.1759 -6.0280 H 0 0 0 0 0 0 5.4933 -5.3528 -8.5817 H 0 0 0 0 0 0 6.7397 -4.5592 -7.6211 H 0 0 0 0 0 0 3.9400 -3.5549 -8.1881 H 0 0 0 0 0 0 5.4541 -2.6524 -8.1457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 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 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 37 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 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC02973502 > 30.9887 > 0.00010323 > 1 > ZINC02973502-946 $$$$ ZINC02976982 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.7383 -2.3568 0.6229 C 0 0 0 0 0 0 1.4881 -0.8802 0.3558 C 0 0 0 0 0 0 0.2670 -0.2904 0.3444 C 0 0 0 0 0 0 0.1221 1.2082 0.0499 C 0 0 2 0 0 0 -0.3990 1.2509 -0.9059 H 0 0 0 0 0 0 1.4184 1.8784 -0.2353 N 0 0 0 0 0 0 1.5311 3.1932 -0.5300 C 0 0 0 0 0 0 0.5633 3.9375 -0.6887 O 0 0 0 0 0 0 2.9163 3.6216 -0.6733 C 0 0 0 0 0 0 3.2565 4.9022 -0.9384 C 0 0 0 0 0 0 4.5264 5.5398 -1.1207 C 0 0 0 0 0 0 4.8472 6.8417 -1.3931 C 0 0 0 0 0 0 6.2672 6.9453 -1.4764 C 0 0 0 0 0 0 6.7905 5.7030 -1.2532 C 0 0 0 0 0 0 5.7233 4.8569 -1.0383 N 0 0 0 0 0 0 5.8055 3.8688 -0.8459 H 0 0 0 0 0 0 3.9877 2.2434 -0.4607 S 0 0 0 0 0 0 2.6014 1.1462 -0.1535 C 0 0 0 0 0 0 2.6345 -0.1213 0.1086 N 0 0 0 0 0 0 -0.7282 1.9428 1.0965 C 0 0 0 0 0 0 -0.2203 2.0776 2.4061 C 0 0 0 0 0 0 -0.9576 2.7479 3.3977 C 0 0 0 0 0 0 -2.2240 3.2980 3.0918 C 0 0 0 0 0 0 -2.7269 3.1610 1.7835 C 0 0 0 0 0 0 -1.9944 2.4888 0.7731 C 0 0 0 0 0 0 -2.4614 2.3248 -0.5146 O 0 0 0 0 0 0 -3.5770 3.1010 -0.9262 C 0 0 0 0 0 0 -3.0179 3.9678 3.9975 O 0 0 0 0 0 0 -2.5401 4.1161 5.3264 C 0 0 0 0 0 0 -0.9768 -1.0580 0.6217 C 0 0 0 0 0 0 -1.0970 -1.8231 1.5777 O 0 0 0 0 0 0 -2.1648 -0.8984 -0.3194 C 0 0 0 0 0 0 1.1228 -2.9814 -0.0251 H 0 0 0 0 0 0 2.7815 -2.6218 0.4464 H 0 0 0 0 0 0 1.5034 -2.6007 1.6597 H 0 0 0 0 0 0 2.4326 5.5979 -1.0347 H 0 0 0 0 0 0 4.1338 7.6436 -1.5205 H 0 0 0 0 0 0 6.8421 7.8381 -1.6787 H 0 0 0 0 0 0 7.8116 5.3485 -1.2280 H 0 0 0 0 0 0 0.7430 1.6586 2.6576 H 0 0 0 0 0 0 -0.5301 2.8238 4.3856 H 0 0 0 0 0 0 -3.6980 3.5850 1.5825 H 0 0 0 0 0 0 -3.7352 2.9632 -1.9956 H 0 0 0 0 0 0 -4.4887 2.7885 -0.4159 H 0 0 0 0 0 0 -3.4100 4.1652 -0.7526 H 0 0 0 0 0 0 -2.3878 3.1480 5.8055 H 0 0 0 0 0 0 -1.6098 4.6848 5.3543 H 0 0 0 0 0 0 -3.2775 4.6620 5.9148 H 0 0 0 0 0 0 -2.6668 -1.8564 -0.4516 H 0 0 0 0 0 0 -2.8800 -0.1919 0.1008 H 0 0 0 0 0 0 -1.8474 -0.5371 -1.2967 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 20 1 0 0 0 6 18 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 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 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 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 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 31 2 0 0 0 30 32 1 0 0 0 32 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 M END > ZINC02976982 > 4_R_6_3_20_5 > 21.4658 > 6.7126e-05 > 1 > 4_R_6_3_20_5 > 4_R_6_3_20_5 > ZINC02976982-947 $$$$ ZINC02999918 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.2193 -2.0748 0.0589 C 0 0 0 0 0 0 -5.8939 -1.6367 0.3195 O 0 0 0 0 0 0 -4.8322 -2.4253 -0.0788 C 0 0 0 0 0 0 -5.0233 -3.7024 -0.6693 C 0 0 0 0 0 0 -3.9287 -4.4966 -1.0525 C 0 0 0 0 0 0 -2.6212 -4.0296 -0.8518 C 0 0 0 0 0 0 -2.4130 -2.7677 -0.2686 C 0 0 0 0 0 0 -3.5040 -1.9495 0.1241 C 0 0 0 0 0 0 -3.2295 -0.6045 0.7335 C 0 0 0 0 0 0 -4.0608 0.2994 0.8764 O 0 0 0 0 0 0 -1.9387 -0.4553 1.1224 O 0 0 0 0 0 0 -1.6824 0.8351 1.6809 N 0 0 0 0 0 0 -0.6585 1.4381 0.9621 C 0 0 0 0 0 0 0.4168 0.7799 0.4875 C 0 0 0 0 0 0 -0.8124 2.8936 0.7887 C 0 0 0 0 0 0 -2.0572 3.4463 0.4147 C 0 0 0 0 0 0 -2.2028 4.8354 0.2393 C 0 0 0 0 0 0 -1.1032 5.7059 0.4289 C 0 0 0 0 0 0 0.1455 5.1489 0.7942 C 0 0 0 0 0 0 0.2873 3.7591 0.9683 C 0 0 0 0 0 0 -1.2504 7.1206 0.2509 N 0 0 0 0 0 0 -0.7576 8.0527 1.0864 C 0 0 0 0 0 0 -0.1826 7.8516 2.1566 O 0 0 0 0 0 0 -0.9683 9.4703 0.5502 C 0 0 1 0 0 0 -1.4229 10.0979 1.3173 H 0 0 0 0 0 0 0.4080 10.0490 0.1210 C 0 0 0 0 0 0 0.3220 11.0514 -1.0347 C 0 0 0 0 0 0 -0.3840 10.4117 -2.2330 C 0 0 0 0 0 0 -1.8333 10.0761 -1.8664 C 0 0 0 0 0 0 -1.9731 9.2086 -0.5910 C 0 0 1 0 0 0 -2.9802 9.3730 -0.2049 H 0 0 0 0 0 0 -1.8874 7.6977 -0.7816 C 0 0 0 0 0 0 -2.3712 7.1315 -1.7626 O 0 0 0 0 0 0 -7.4470 -2.9975 0.5940 H 0 0 0 0 0 0 -7.9206 -1.3147 0.4030 H 0 0 0 0 0 0 -7.3901 -2.2199 -1.0086 H 0 0 0 0 0 0 -6.0092 -4.1059 -0.8392 H 0 0 0 0 0 0 -4.0941 -5.4659 -1.5000 H 0 0 0 0 0 0 -1.7771 -4.6370 -1.1462 H 0 0 0 0 0 0 -1.3933 -2.4355 -0.1364 H 0 0 0 0 0 0 -2.5776 1.3176 1.6890 H 0 0 0 0 0 0 0.5438 -0.2823 0.6365 H 0 0 0 0 0 0 1.1918 1.2951 -0.0607 H 0 0 0 0 0 0 -2.9111 2.8075 0.2409 H 0 0 0 0 0 0 -3.1694 5.2219 -0.0513 H 0 0 0 0 0 0 1.0082 5.7811 0.9487 H 0 0 0 0 0 0 1.2486 3.3592 1.2559 H 0 0 0 0 0 0 0.8840 10.5210 0.9819 H 0 0 0 0 0 0 1.0872 9.2485 -0.1816 H 0 0 0 0 0 0 -0.2090 11.9505 -0.7181 H 0 0 0 0 0 0 1.3254 11.3702 -1.3211 H 0 0 0 0 0 0 -0.3686 11.0952 -3.0833 H 0 0 0 0 0 0 0.1458 9.5123 -2.5515 H 0 0 0 0 0 0 -2.3235 9.5919 -2.7130 H 0 0 0 0 0 0 -2.3776 11.0086 -1.7122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 32 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 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC02999918 > 24_S_22_30_26_25 > 30_R_32_24_29_31 > 61.6596 > 8.61111e-05 > 1 > 24_S_22_30_26_25 > 30_R_32_24_29_31 > 24_S_22_30_26_25 > 30_R_32_24_29_31 > ZINC02999918-948 $$$$ ZINC03005861 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.2577 10.5688 -0.6927 C 0 0 0 0 0 0 -1.9425 9.3456 -0.0605 C 0 0 2 0 0 0 -2.9253 9.2747 -0.5308 H 0 0 0 0 0 0 -2.1833 9.5444 1.4493 C 0 0 0 0 0 0 -2.9618 8.3644 2.0519 C 0 0 0 0 0 0 -2.2685 7.0242 1.7656 C 0 0 0 0 0 0 -2.0241 6.8305 0.2548 C 0 0 1 0 0 0 -2.9973 6.8110 -0.2423 H 0 0 0 0 0 0 -1.2142 8.0065 -0.3513 C 0 0 2 0 0 0 -1.2203 7.8705 -1.4345 H 0 0 0 0 0 0 0.2717 8.0082 0.0802 C 0 0 0 0 0 0 -1.3594 5.5578 0.0032 N 0 0 0 0 0 0 -1.9631 4.3775 -0.1716 C 0 0 0 0 0 0 -3.1824 4.2267 -0.1269 O 0 0 0 0 0 0 -1.0562 3.2432 -0.4315 C 0 0 0 0 0 0 -1.3294 1.9375 -0.7287 C 0 0 0 0 0 0 -0.0761 1.2836 -0.8842 C 0 0 0 0 0 0 0.8827 2.2355 -0.6722 C 0 0 0 0 0 0 0.2976 3.4348 -0.3881 O 0 0 0 0 0 0 2.3766 2.2220 -0.6631 C 0 0 0 0 0 0 3.0441 1.3676 -2.1496 S 0 0 0 0 0 0 2.6911 -0.0561 -2.0622 O 0 0 0 0 0 0 2.6656 2.1446 -3.3383 O 0 0 0 0 0 0 4.8608 1.5379 -1.9320 C 0 0 0 0 0 0 5.5897 0.6779 -2.9522 C 0 0 0 0 0 0 5.8289 1.1894 -4.2468 C 0 0 0 0 0 0 6.4911 0.4052 -5.2104 C 0 0 0 0 0 0 6.9182 -0.8961 -4.8864 C 0 0 0 0 0 0 6.6801 -1.4119 -3.5983 C 0 0 0 0 0 0 6.0174 -0.6325 -2.6305 C 0 0 0 0 0 0 5.7581 -1.3021 -1.0582 Cl 0 0 0 0 0 0 -0.3067 10.7980 -0.2120 H 0 0 0 0 0 0 -1.0694 10.4111 -1.7551 H 0 0 0 0 0 0 -1.8862 11.4552 -0.6016 H 0 0 0 0 0 0 -2.7413 10.4663 1.6185 H 0 0 0 0 0 0 -1.2338 9.6663 1.9716 H 0 0 0 0 0 0 -3.9708 8.3445 1.6375 H 0 0 0 0 0 0 -3.0756 8.5023 3.1276 H 0 0 0 0 0 0 -2.8873 6.2110 2.1485 H 0 0 0 0 0 0 -1.3271 6.9739 2.3132 H 0 0 0 0 0 0 0.7750 7.0809 -0.1904 H 0 0 0 0 0 0 0.8277 8.8063 -0.4101 H 0 0 0 0 0 0 0.3844 8.1428 1.1553 H 0 0 0 0 0 0 -0.3547 5.5522 -0.0677 H 0 0 0 0 0 0 -2.3197 1.5157 -0.8246 H 0 0 0 0 0 0 0.1007 0.2442 -1.1281 H 0 0 0 0 0 0 2.7678 3.2362 -0.6565 H 0 0 0 0 0 0 2.7391 1.6934 0.2156 H 0 0 0 0 0 0 5.1186 2.5859 -2.0653 H 0 0 0 0 0 0 5.1159 1.2509 -0.9153 H 0 0 0 0 0 0 5.4894 2.1796 -4.5168 H 0 0 0 0 0 0 6.6631 0.7993 -6.2020 H 0 0 0 0 0 0 7.4219 -1.5010 -5.6263 H 0 0 0 0 0 0 7.0034 -2.4121 -3.3499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC03005861 > 2_R_9_4_1_3 > 7_S_12_9_6_8 > 9_R_7_2_11_10 > -17.4451 > 8.97992e-05 > 1 > 2_R_9_4_1_3 > 7_S_12_9_6_8 > 9_R_7_2_11_10 > 2_R_9_4_1_3 > 7_S_12_9_6_8 > 9_R_7_2_11_10 > ZINC03005861-949 $$$$ ZINC03008436 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.7993 -0.3300 -2.0222 C 0 0 0 0 0 0 0.4027 0.4383 -1.4356 C 0 0 0 0 0 0 1.3186 0.8443 -2.6160 C 0 0 0 0 0 0 1.2218 -0.4803 -0.5057 C 0 0 0 0 0 0 -0.0738 1.6193 -0.6834 N 0 0 0 0 0 0 -0.9062 1.7030 0.4344 C 0 0 0 0 0 0 -1.0543 3.0217 0.7625 C 0 0 0 0 0 0 -0.2805 3.6778 -0.2038 C 0 0 0 0 0 0 0.3067 2.8702 -1.0666 N 0 0 0 0 0 0 -0.1873 5.1595 -0.1812 C 0 0 0 0 0 0 -1.2452 5.5814 1.2706 S 0 0 0 0 0 0 -2.4318 6.3057 0.7932 O 0 0 0 0 0 0 -0.3932 6.1541 2.3226 O 0 0 0 0 0 0 -1.7500 3.8770 1.7746 C 0 0 0 0 0 0 -1.4324 0.6037 1.0268 N 0 0 0 0 0 0 -2.2389 0.4470 2.0862 C 0 0 0 0 0 0 -2.6915 1.3547 2.7795 O 0 0 0 0 0 0 -2.5936 -1.0051 2.4150 C 0 0 0 0 0 0 -1.9530 -1.8706 1.4754 O 0 0 0 0 0 0 -2.1457 -3.2279 1.5978 C 0 0 0 0 0 0 -2.9432 -3.8327 2.6008 C 0 0 0 0 0 0 -3.0845 -5.2333 2.6503 C 0 0 0 0 0 0 -2.4335 -6.0466 1.7021 C 0 0 0 0 0 0 -2.5727 -7.4491 1.7485 C 0 0 0 0 0 0 -1.9184 -8.2552 0.7965 C 0 0 0 0 0 0 -1.1238 -7.6620 -0.2038 C 0 0 0 0 0 0 -0.9817 -6.2615 -0.2543 C 0 0 0 0 0 0 -1.6349 -5.4500 0.6967 C 0 0 0 0 0 0 -1.4974 -4.0479 0.6525 C 0 0 0 0 0 0 -1.4080 0.3223 -2.6501 H 0 0 0 0 0 0 -0.4703 -1.1637 -2.6433 H 0 0 0 0 0 0 -1.4513 -0.7459 -1.2557 H 0 0 0 0 0 0 2.2006 1.3852 -2.2702 H 0 0 0 0 0 0 1.6703 -0.0256 -3.1710 H 0 0 0 0 0 0 0.7963 1.4896 -3.3238 H 0 0 0 0 0 0 0.6285 -0.9006 0.3047 H 0 0 0 0 0 0 1.6464 -1.3211 -1.0551 H 0 0 0 0 0 0 2.0519 0.0650 -0.0542 H 0 0 0 0 0 0 0.8237 5.5156 0.0000 H 0 0 0 0 0 0 -0.6051 5.6219 -1.0720 H 0 0 0 0 0 0 -2.8355 3.8070 1.7342 H 0 0 0 0 0 0 -1.4194 3.7017 2.7966 H 0 0 0 0 0 0 -1.1799 -0.2772 0.6030 H 0 0 0 0 0 0 -2.2622 -1.2238 3.4313 H 0 0 0 0 0 0 -3.6778 -1.1185 2.3693 H 0 0 0 0 0 0 -3.4592 -3.2476 3.3465 H 0 0 0 0 0 0 -3.6958 -5.6798 3.4208 H 0 0 0 0 0 0 -3.1801 -7.9128 2.5122 H 0 0 0 0 0 0 -2.0263 -9.3296 0.8339 H 0 0 0 0 0 0 -0.6226 -8.2819 -0.9332 H 0 0 0 0 0 0 -0.3702 -5.8159 -1.0253 H 0 0 0 0 0 0 -0.8885 -3.5920 -0.1140 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 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 14 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 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 29 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 M END > ZINC03008436 > -17.9892 > 9.0122e-05 > 1 > ZINC03008436-950 $$$$ ZINC03008476 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.9111 -1.4288 2.6455 C 0 0 0 0 0 0 1.8963 -0.5934 1.3752 C 0 0 0 0 0 0 2.2636 0.7675 1.4452 C 0 0 0 0 0 0 2.2201 1.5783 0.2947 C 0 0 0 0 0 0 1.8014 1.0362 -0.9348 C 0 0 0 0 0 0 1.4380 -0.3213 -1.0155 C 0 0 0 0 0 0 1.4955 -1.1417 0.1298 C 0 0 0 0 0 0 1.1706 -2.5096 -0.0026 N 0 0 0 0 0 0 2.0105 -3.6084 0.0903 C 0 0 0 0 0 0 1.2597 -4.7300 -0.1201 C 0 0 0 0 0 0 -0.0250 -4.2115 -0.3493 C 0 0 0 0 0 0 -0.1003 -2.8916 -0.2903 N 0 0 0 0 0 0 -1.1385 -5.1463 -0.6524 C 0 0 0 0 0 0 -0.2678 -6.7747 -0.6785 S 0 0 0 0 0 0 -0.2268 -7.2601 -2.0652 O 0 0 0 0 0 0 -0.8114 -7.6195 0.3941 O 0 0 0 0 0 0 1.4280 -6.2146 -0.2012 C 0 0 0 0 0 0 3.3438 -3.4781 0.2939 N 0 0 0 0 0 0 4.2213 -4.3473 0.8121 C 0 0 0 0 0 0 3.9799 -5.5239 1.0747 O 0 0 0 0 0 0 5.6094 -3.7973 0.9815 C 0 0 0 0 0 0 5.8270 -2.4419 1.3232 C 0 0 0 0 0 0 7.1374 -1.9533 1.4894 C 0 0 0 0 0 0 8.2535 -2.7978 1.3325 C 0 0 0 0 0 0 8.0336 -4.1585 1.0047 C 0 0 0 0 0 0 6.7240 -4.6504 0.8377 C 0 0 0 0 0 0 9.4924 -2.2182 1.5136 O 0 0 0 0 0 0 10.6721 -3.0125 1.4383 C 0 0 0 0 0 0 11.8342 -2.0429 1.2007 C 0 0 0 0 0 0 10.8654 -3.8012 2.7437 C 0 0 0 0 0 0 1.0452 -2.0911 2.6856 H 0 0 0 0 0 0 2.8135 -2.0361 2.7028 H 0 0 0 0 0 0 1.8752 -0.7943 3.5315 H 0 0 0 0 0 0 2.5694 1.2022 2.3863 H 0 0 0 0 0 0 2.4961 2.6213 0.3583 H 0 0 0 0 0 0 1.7561 1.6609 -1.8153 H 0 0 0 0 0 0 1.1151 -0.7401 -1.9580 H 0 0 0 0 0 0 -1.8972 -5.1622 0.1264 H 0 0 0 0 0 0 -1.5902 -4.9682 -1.6253 H 0 0 0 0 0 0 2.1355 -6.5405 -0.9607 H 0 0 0 0 0 0 1.6861 -6.6758 0.7511 H 0 0 0 0 0 0 3.7102 -2.5539 0.1324 H 0 0 0 0 0 0 5.0010 -1.7621 1.4729 H 0 0 0 0 0 0 7.2942 -0.9159 1.7477 H 0 0 0 0 0 0 8.8500 -4.8525 0.8809 H 0 0 0 0 0 0 6.5744 -5.6938 0.5961 H 0 0 0 0 0 0 10.6370 -3.6871 0.5825 H 0 0 0 0 0 0 11.9194 -1.3214 2.0137 H 0 0 0 0 0 0 12.7828 -2.5742 1.1214 H 0 0 0 0 0 0 11.6890 -1.4837 0.2761 H 0 0 0 0 0 0 11.7838 -4.3877 2.7148 H 0 0 0 0 0 0 10.9256 -3.1293 3.6002 H 0 0 0 0 0 0 10.0427 -4.4910 2.9287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 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 18 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 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 40 1 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 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03008476 > -16.7864 > 0.000132479 > 1 > ZINC03008476-951 $$$$ ZINC03009231 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -8.9561 -1.0038 -1.3623 C 0 0 0 0 0 0 -7.7830 -0.1156 -1.7909 C 0 0 0 0 0 0 -7.0718 0.5337 -0.5956 C 0 0 0 0 0 0 -5.8731 1.3947 -1.0278 C 0 0 0 0 0 0 -5.1641 2.1354 0.1256 C 0 0 0 0 0 0 -4.0651 3.0595 -0.4388 C 0 0 0 0 0 0 -3.2980 3.7991 0.6723 C 0 0 0 0 0 0 -2.6523 2.8296 1.6831 C 0 0 0 0 0 0 -3.7262 1.8622 2.2448 C 0 0 0 0 0 0 -4.5739 1.1578 1.1628 C 0 0 0 0 0 0 -1.3822 2.1702 1.1071 C 0 0 0 0 0 0 -0.3877 2.8656 0.9174 O 0 0 0 0 0 0 -1.4444 0.8567 0.8492 N 0 0 0 0 0 0 -0.5724 0.0490 0.1969 C 0 0 0 0 0 0 0.7739 0.1778 0.0074 C 0 0 0 0 0 0 1.1000 -0.9667 -0.7379 C 0 0 0 0 0 0 0.0714 -1.7549 -1.0083 N 0 0 0 0 0 0 -0.9743 -1.1342 -0.4059 N 0 0 0 0 0 0 -2.2668 -1.6929 -0.4744 C 0 0 0 0 0 0 -2.9079 -2.1393 0.7007 C 0 0 0 0 0 0 -4.2178 -2.6552 0.6329 C 0 0 0 0 0 0 -4.8836 -2.7294 -0.6058 C 0 0 0 0 0 0 -4.2387 -2.2968 -1.7802 C 0 0 0 0 0 0 -2.9281 -1.7827 -1.7166 C 0 0 0 0 0 0 -6.1440 -3.2165 -0.6661 F 0 0 0 0 0 0 2.5130 -1.1898 -1.1379 C 0 0 0 0 0 0 3.3636 0.2356 -0.3284 S 0 0 0 0 0 0 3.9863 1.0682 -1.3670 O 0 0 0 0 0 0 4.1589 -0.2759 0.7970 O 0 0 0 0 0 0 1.8872 1.1175 0.3485 C 0 0 0 0 0 0 -9.4432 -1.4501 -2.2296 H 0 0 0 0 0 0 -8.6196 -1.8174 -0.7185 H 0 0 0 0 0 0 -9.7076 -0.4323 -0.8169 H 0 0 0 0 0 0 -8.1453 0.6575 -2.4698 H 0 0 0 0 0 0 -7.0714 -0.7167 -2.3588 H 0 0 0 0 0 0 -6.7420 -0.2551 0.0806 H 0 0 0 0 0 0 -7.7808 1.1467 -0.0374 H 0 0 0 0 0 0 -6.2214 2.1302 -1.7547 H 0 0 0 0 0 0 -5.1538 0.7688 -1.5584 H 0 0 0 0 0 0 -5.8994 2.7639 0.6313 H 0 0 0 0 0 0 -4.5107 3.7931 -1.1123 H 0 0 0 0 0 0 -3.3666 2.4818 -1.0463 H 0 0 0 0 0 0 -3.9792 4.4684 1.1989 H 0 0 0 0 0 0 -2.5370 4.4425 0.2266 H 0 0 0 0 0 0 -2.2900 3.4278 2.5209 H 0 0 0 0 0 0 -3.2701 1.1237 2.9059 H 0 0 0 0 0 0 -4.3984 2.4383 2.8824 H 0 0 0 0 0 0 -5.3773 0.6151 1.6616 H 0 0 0 0 0 0 -3.9948 0.4024 0.6391 H 0 0 0 0 0 0 -2.3517 0.4548 1.0213 H 0 0 0 0 0 0 -2.3960 -2.0897 1.6508 H 0 0 0 0 0 0 -4.7164 -2.9981 1.5274 H 0 0 0 0 0 0 -4.7527 -2.3614 -2.7278 H 0 0 0 0 0 0 -2.4294 -1.4503 -2.6158 H 0 0 0 0 0 0 2.6600 -1.1250 -2.2132 H 0 0 0 0 0 0 2.9248 -2.1177 -0.7485 H 0 0 0 0 0 0 1.8064 2.0827 -0.1493 H 0 0 0 0 0 0 2.0240 1.2763 1.4160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 9 47 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 50 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 30 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 51 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC03009231 > -15.4329 > 0.00013777 > 1 > ZINC03009231-952 $$$$ ZINC03009287 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.4835 -7.8412 1.1753 C 0 0 0 0 0 0 -4.9497 -6.3753 1.2726 C 0 0 0 0 0 0 -5.4705 -6.1425 2.7076 C 0 0 0 0 0 0 -6.1275 -6.1473 0.3047 C 0 0 0 0 0 0 -3.7859 -5.4397 0.8968 C 0 0 0 0 0 0 -3.2075 -5.5321 -0.3906 C 0 0 0 0 0 0 -2.1414 -4.6946 -0.7700 C 0 0 0 0 0 0 -1.6328 -3.7335 0.1268 C 0 0 0 0 0 0 -2.1907 -3.6461 1.4224 C 0 0 0 0 0 0 -3.2570 -4.4856 1.8001 C 0 0 0 0 0 0 -0.4942 -2.8497 -0.2927 C 0 0 0 0 0 0 0.3560 -3.2534 -1.0838 O 0 0 0 0 0 0 -0.5595 -1.6031 0.1946 N 0 0 0 0 0 0 0.2768 -0.5539 -0.0004 C 0 0 0 0 0 0 1.6106 -0.5615 -0.2972 C 0 0 0 0 0 0 1.9522 0.7985 -0.2649 C 0 0 0 0 0 0 0.9453 1.6047 0.0258 N 0 0 0 0 0 0 -0.1153 0.7680 0.1833 N 0 0 0 0 0 0 -1.3873 1.2957 0.5168 C 0 0 0 0 0 0 -2.5581 0.7990 -0.0998 C 0 0 0 0 0 0 -3.8184 1.3265 0.2452 C 0 0 0 0 0 0 -3.9155 2.3556 1.2006 C 0 0 0 0 0 0 -2.7521 2.8626 1.8089 C 0 0 0 0 0 0 -1.4906 2.3369 1.4658 C 0 0 0 0 0 0 -5.1269 2.8584 1.5316 F 0 0 0 0 0 0 3.3605 1.1978 -0.5170 C 0 0 0 0 0 0 4.1915 -0.4424 -0.6867 S 0 0 0 0 0 0 4.7707 -0.5446 -2.0334 O 0 0 0 0 0 0 5.0220 -0.6683 0.5047 O 0 0 0 0 0 0 2.7074 -1.5397 -0.5825 C 0 0 0 0 0 0 -3.6361 -8.0281 1.8361 H 0 0 0 0 0 0 -5.2780 -8.5326 1.4577 H 0 0 0 0 0 0 -4.1725 -8.1084 0.1654 H 0 0 0 0 0 0 -5.8428 -5.1261 2.8417 H 0 0 0 0 0 0 -6.2956 -6.8157 2.9429 H 0 0 0 0 0 0 -4.6944 -6.3218 3.4526 H 0 0 0 0 0 0 -5.8612 -6.3706 -0.7282 H 0 0 0 0 0 0 -6.9795 -6.7794 0.5574 H 0 0 0 0 0 0 -6.4671 -5.1114 0.3368 H 0 0 0 0 0 0 -3.5762 -6.2547 -1.1034 H 0 0 0 0 0 0 -1.7124 -4.7900 -1.7583 H 0 0 0 0 0 0 -1.8006 -2.9466 2.1476 H 0 0 0 0 0 0 -3.6482 -4.3804 2.8001 H 0 0 0 0 0 0 -1.3921 -1.4029 0.7240 H 0 0 0 0 0 0 -2.4969 0.0274 -0.8534 H 0 0 0 0 0 0 -4.7146 0.9512 -0.2268 H 0 0 0 0 0 0 -2.8304 3.6575 2.5358 H 0 0 0 0 0 0 -0.5986 2.7323 1.9306 H 0 0 0 0 0 0 3.4795 1.7521 -1.4449 H 0 0 0 0 0 0 3.8067 1.7386 0.3141 H 0 0 0 0 0 0 2.8662 -2.2752 0.2032 H 0 0 0 0 0 0 2.5941 -2.0524 -1.5369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 30 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 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03009287 > -23.5782 > 5.28272e-05 > 1 > ZINC03009287-953 $$$$ ZINC03009404 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.2255 -2.8821 -2.4619 C 0 0 0 0 0 0 -6.9626 -3.6497 -2.0240 C 0 0 0 0 0 0 -6.5612 -4.5916 -3.1800 C 0 0 0 0 0 0 -7.2950 -4.5263 -0.8003 C 0 0 0 0 0 0 -5.8543 -2.6472 -1.6535 C 0 0 0 0 0 0 -6.0749 -1.7222 -0.6065 C 0 0 0 0 0 0 -5.0859 -0.7894 -0.2405 C 0 0 0 0 0 0 -3.8440 -0.7651 -0.9066 C 0 0 0 0 0 0 -3.6204 -1.6725 -1.9670 C 0 0 0 0 0 0 -4.6117 -2.6046 -2.3319 C 0 0 0 0 0 0 -2.8010 0.2377 -0.5059 C 0 0 0 0 0 0 -3.1256 1.3390 -0.0659 O 0 0 0 0 0 0 -1.5435 -0.2169 -0.5893 N 0 0 0 0 0 0 -0.3745 0.4011 -0.2890 C 0 0 0 0 0 0 -0.0843 1.7362 -0.2665 C 0 0 0 0 0 0 1.2931 1.7579 -0.0014 C 0 0 0 0 0 0 1.8402 0.5616 0.1318 N 0 0 0 0 0 0 0.8000 -0.2985 -0.0352 N 0 0 0 0 0 0 1.0176 -1.6964 0.0323 C 0 0 0 0 0 0 0.1162 -2.5325 0.7256 C 0 0 0 0 0 0 0.3299 -3.9241 0.7757 C 0 0 0 0 0 0 1.4555 -4.5003 0.1357 C 0 0 0 0 0 0 2.3570 -3.6568 -0.5431 C 0 0 0 0 0 0 2.1459 -2.2654 -0.5930 C 0 0 0 0 0 0 1.7399 -5.8477 0.1310 O 0 0 0 0 0 0 0.8709 -6.7200 0.8385 C 0 0 0 0 0 0 1.9964 3.0640 0.0724 C 0 0 0 0 0 0 0.6419 4.2451 -0.3520 S 0 0 0 0 0 0 0.4189 5.1421 0.7905 O 0 0 0 0 0 0 0.9022 4.7903 -1.6918 O 0 0 0 0 0 0 -0.7666 3.0534 -0.4671 C 0 0 0 0 0 0 -8.0158 -2.2367 -3.3158 H 0 0 0 0 0 0 -9.0255 -3.5629 -2.7542 H 0 0 0 0 0 0 -8.6197 -2.2498 -1.6664 H 0 0 0 0 0 0 -5.6838 -5.1884 -2.9280 H 0 0 0 0 0 0 -7.3633 -5.2916 -3.4166 H 0 0 0 0 0 0 -6.3450 -4.0382 -4.0946 H 0 0 0 0 0 0 -7.6659 -3.9383 0.0391 H 0 0 0 0 0 0 -8.0621 -5.2648 -1.0352 H 0 0 0 0 0 0 -6.4137 -5.0677 -0.4544 H 0 0 0 0 0 0 -7.0137 -1.7163 -0.0730 H 0 0 0 0 0 0 -5.2822 -0.0883 0.5592 H 0 0 0 0 0 0 -2.6944 -1.6573 -2.5234 H 0 0 0 0 0 0 -4.3927 -3.2755 -3.1480 H 0 0 0 0 0 0 -1.4640 -1.1859 -0.8514 H 0 0 0 0 0 0 -0.7353 -2.1106 1.2392 H 0 0 0 0 0 0 -0.3813 -4.5280 1.3181 H 0 0 0 0 0 0 3.2229 -4.0835 -1.0279 H 0 0 0 0 0 0 2.8499 -1.6322 -1.1139 H 0 0 0 0 0 0 0.8362 -6.4733 1.9005 H 0 0 0 0 0 0 -0.1393 -6.6961 0.4276 H 0 0 0 0 0 0 1.2380 -7.7425 0.7501 H 0 0 0 0 0 0 2.3611 3.2879 1.0720 H 0 0 0 0 0 0 2.7951 3.1602 -0.6591 H 0 0 0 0 0 0 -1.2455 3.1647 -1.4376 H 0 0 0 0 0 0 -1.4835 3.2946 0.3167 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 31 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03009404 > -21.1486 > 9.10443e-05 > 1 > ZINC03009404-954 $$$$ ZINC03020257 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.3959 6.8735 0.0323 C 0 0 0 0 0 0 5.9984 5.7445 0.6477 O 0 0 0 0 0 0 6.5478 4.7788 -0.1662 C 0 0 0 0 0 0 7.1239 3.6626 0.4715 C 0 0 0 0 0 0 7.6893 2.6151 -0.2796 C 0 0 0 0 0 0 7.6914 2.6746 -1.6880 C 0 0 0 0 0 0 7.1229 3.7897 -2.3355 C 0 0 0 0 0 0 6.5549 4.8358 -1.5823 C 0 0 0 0 0 0 8.2395 1.5058 -2.4924 C 0 0 0 0 0 0 7.3054 0.3889 -2.5028 N 0 0 0 0 0 0 6.0766 0.4526 -3.0330 C 0 0 0 0 0 0 5.7622 1.2411 -3.9209 O 0 0 0 0 0 0 5.0709 -0.4530 -2.3947 C 0 0 0 0 0 0 4.9732 -0.4705 -0.9861 C 0 0 0 0 0 0 3.9665 -1.2180 -0.3546 C 0 0 0 0 0 0 3.0661 -1.9897 -1.1131 C 0 0 0 0 0 0 3.1700 -1.9909 -2.5195 C 0 0 0 0 0 0 4.1602 -1.2183 -3.1627 C 0 0 0 0 0 0 4.2280 -1.2365 -4.5146 F 0 0 0 0 0 0 3.8416 -1.1574 1.4298 S 0 0 0 0 0 0 5.2031 -1.0589 1.9767 O 0 0 0 0 0 0 2.9294 -2.2238 1.8676 O 0 0 0 0 0 0 3.0505 0.3599 1.7205 N 0 0 0 0 0 0 1.6052 0.4875 1.4533 C 0 0 0 0 0 0 1.3452 1.2703 0.1547 C 0 0 0 0 0 0 2.0374 2.6378 0.1910 C 0 0 0 0 0 0 3.5402 2.4529 0.4290 C 0 0 0 0 0 0 3.8181 1.6250 1.6994 C 0 0 0 0 0 0 4.5571 6.5815 -0.6011 H 0 0 0 0 0 0 5.0098 7.5402 0.8033 H 0 0 0 0 0 0 6.1179 7.4376 -0.5596 H 0 0 0 0 0 0 7.1228 3.6086 1.5506 H 0 0 0 0 0 0 8.1115 1.7624 0.2320 H 0 0 0 0 0 0 7.0946 3.8321 -3.4154 H 0 0 0 0 0 0 6.1201 5.6654 -2.1181 H 0 0 0 0 0 0 9.1877 1.1810 -2.0632 H 0 0 0 0 0 0 8.4500 1.8194 -3.5169 H 0 0 0 0 0 0 7.4720 -0.3457 -1.8344 H 0 0 0 0 0 0 5.6341 0.1277 -0.3749 H 0 0 0 0 0 0 2.3013 -2.5673 -0.6142 H 0 0 0 0 0 0 2.4834 -2.5766 -3.1132 H 0 0 0 0 0 0 1.1410 0.9997 2.2968 H 0 0 0 0 0 0 1.1416 -0.4987 1.4047 H 0 0 0 0 0 0 0.2719 1.4017 0.0125 H 0 0 0 0 0 0 1.6993 0.6990 -0.7040 H 0 0 0 0 0 0 1.8680 3.1734 -0.7436 H 0 0 0 0 0 0 1.6094 3.2492 0.9865 H 0 0 0 0 0 0 3.9911 1.9801 -0.4418 H 0 0 0 0 0 0 4.0207 3.4281 0.5171 H 0 0 0 0 0 0 3.5406 2.2057 2.5798 H 0 0 0 0 0 0 4.8856 1.4250 1.7975 H 0 0 0 0 0 0 1 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 38 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 39 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03020257 > -11.1468 > 6.9852e-05 > 1 > ZINC03020257-955 $$$$ ZINC03020604 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.0254 10.3439 -0.0721 C 0 0 0 0 0 0 4.7399 9.4621 0.7618 C 0 0 0 0 0 0 4.5480 8.0714 0.6470 C 0 0 0 0 0 0 3.6403 7.5584 -0.3037 C 0 0 0 0 0 0 2.9258 8.4442 -1.1372 C 0 0 0 0 0 0 3.1183 9.8345 -1.0214 C 0 0 0 0 0 0 3.4249 6.0629 -0.4271 C 0 0 0 0 0 0 2.2137 5.5894 0.3935 C 0 0 0 0 0 0 2.0320 4.1443 0.3074 N 0 0 0 0 0 0 1.4637 3.5125 -0.7288 C 0 0 0 0 0 0 1.0449 4.0996 -1.7225 O 0 0 0 0 0 0 1.3765 2.0216 -0.5963 C 0 0 0 0 0 0 2.5040 1.2924 -0.1524 C 0 0 0 0 0 0 2.4453 -0.1102 -0.0534 C 0 0 0 0 0 0 1.2682 -0.8042 -0.3890 C 0 0 0 0 0 0 0.1440 -0.0836 -0.8381 C 0 0 0 0 0 0 0.1949 1.3216 -0.9465 C 0 0 0 0 0 0 -0.9114 1.9797 -1.3651 F 0 0 0 0 0 0 3.8894 -1.0126 0.5039 S 0 0 0 0 0 0 4.7180 -0.1010 1.3065 O 0 0 0 0 0 0 3.4511 -2.3082 1.0420 O 0 0 0 0 0 0 4.7357 -1.3198 -0.9748 N 0 0 0 0 0 0 4.1811 -2.3352 -1.8922 C 0 0 0 0 0 0 5.2313 -2.8358 -2.8997 C 0 0 0 0 0 0 5.8640 -1.6490 -3.6367 C 0 0 0 0 0 0 6.4810 -0.6621 -2.6381 C 0 0 0 0 0 0 5.4149 -0.1873 -1.6353 C 0 0 0 0 0 0 6.8706 -2.1207 -4.4724 O 0 0 0 0 0 0 6.3649 -2.0307 -5.7862 C 0 0 0 0 0 0 5.4611 -0.8133 -5.6766 C 0 0 0 0 0 0 4.8924 -1.0044 -4.4001 O 0 0 0 0 0 0 4.1729 11.4105 0.0159 H 0 0 0 0 0 0 5.4359 9.8532 1.4897 H 0 0 0 0 0 0 5.1005 7.4033 1.2918 H 0 0 0 0 0 0 2.2266 8.0601 -1.8670 H 0 0 0 0 0 0 2.5694 10.5102 -1.6614 H 0 0 0 0 0 0 4.3282 5.5428 -0.1059 H 0 0 0 0 0 0 3.2881 5.8168 -1.4815 H 0 0 0 0 0 0 1.3078 6.0982 0.0567 H 0 0 0 0 0 0 2.3474 5.8591 1.4415 H 0 0 0 0 0 0 2.3167 3.5883 1.0986 H 0 0 0 0 0 0 3.4268 1.7947 0.1000 H 0 0 0 0 0 0 1.2368 -1.8807 -0.3009 H 0 0 0 0 0 0 -0.7657 -0.6044 -1.0993 H 0 0 0 0 0 0 3.8057 -3.1822 -1.3172 H 0 0 0 0 0 0 3.3271 -1.9096 -2.4206 H 0 0 0 0 0 0 4.7834 -3.5144 -3.6256 H 0 0 0 0 0 0 6.0193 -3.3841 -2.3818 H 0 0 0 0 0 0 6.9109 0.1798 -3.1809 H 0 0 0 0 0 0 7.2959 -1.1623 -2.1132 H 0 0 0 0 0 0 4.6709 0.4281 -2.1427 H 0 0 0 0 0 0 5.8884 0.4447 -0.8834 H 0 0 0 0 0 0 5.7876 -2.9259 -6.0222 H 0 0 0 0 0 0 7.1562 -1.9145 -6.5269 H 0 0 0 0 0 0 4.7072 -0.7641 -6.4625 H 0 0 0 0 0 0 6.0444 0.1087 -5.6873 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03020604 > 0.587916 > 0.000108312 > 1 > ZINC03020604-956 $$$$ ZINC03020917 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.8076 1.8402 -4.5463 C 0 0 0 0 0 0 3.8682 1.3583 -3.2172 C 0 0 0 0 0 0 3.6825 2.2352 -2.1255 C 0 0 0 0 0 0 3.4297 3.5946 -2.3907 C 0 0 0 0 0 0 3.3848 4.0632 -3.6996 C 0 0 0 0 0 0 3.5673 3.2082 -4.8004 C 0 0 0 0 0 0 3.1336 5.5417 -3.7236 C 0 0 0 0 0 0 3.0596 5.8617 -2.2161 C 0 0 0 0 0 0 3.2201 4.5893 -1.5135 N 0 0 0 0 0 0 2.9843 4.5006 0.2029 S 0 0 0 0 0 0 2.6061 5.8577 0.6263 O 0 0 0 0 0 0 4.1724 3.8267 0.7462 O 0 0 0 0 0 0 1.5567 3.4321 0.3644 C 0 0 0 0 0 0 1.6958 2.1263 0.8705 C 0 0 0 0 0 0 0.5593 1.3000 0.9732 C 0 0 0 0 0 0 -0.7074 1.7771 0.5772 C 0 0 0 0 0 0 -0.8484 3.0961 0.0781 C 0 0 0 0 0 0 0.2972 3.9183 -0.0302 C 0 0 0 0 0 0 -2.1798 3.6179 -0.3727 C 0 0 0 0 0 0 -2.9357 2.9456 -1.0687 O 0 0 0 0 0 0 -2.4688 4.8608 0.0400 N 0 0 0 0 0 0 -3.6961 5.5826 -0.2736 C 0 0 0 0 0 0 -3.5625 6.3111 -1.6266 C 0 0 0 0 0 0 -4.8150 7.1442 -1.9429 C 0 0 0 0 0 0 -5.1275 8.1368 -0.8119 C 0 0 0 0 0 0 -5.2670 7.4118 0.5359 C 0 0 0 0 0 0 -4.0132 6.5818 0.8557 C 0 0 0 0 0 0 -1.7783 0.9598 0.7104 F 0 0 0 0 0 0 3.9538 1.1582 -5.3718 H 0 0 0 0 0 0 4.0644 0.3118 -3.0345 H 0 0 0 0 0 0 3.7493 1.8650 -1.1139 H 0 0 0 0 0 0 3.5286 3.5855 -5.8118 H 0 0 0 0 0 0 2.1979 5.7636 -4.2373 H 0 0 0 0 0 0 3.9515 6.0682 -4.2164 H 0 0 0 0 0 0 2.1080 6.3255 -1.9543 H 0 0 0 0 0 0 3.8571 6.5415 -1.9129 H 0 0 0 0 0 0 2.6685 1.7670 1.1744 H 0 0 0 0 0 0 0.6520 0.2954 1.3594 H 0 0 0 0 0 0 0.2297 4.9198 -0.4299 H 0 0 0 0 0 0 -1.7987 5.3192 0.6360 H 0 0 0 0 0 0 -4.5223 4.8701 -0.3389 H 0 0 0 0 0 0 -2.6884 6.9635 -1.6157 H 0 0 0 0 0 0 -3.3981 5.5868 -2.4262 H 0 0 0 0 0 0 -5.6665 6.4783 -2.0912 H 0 0 0 0 0 0 -4.6777 7.6804 -2.8826 H 0 0 0 0 0 0 -6.0451 8.6817 -1.0382 H 0 0 0 0 0 0 -4.3347 8.8836 -0.7482 H 0 0 0 0 0 0 -6.1407 6.7588 0.5112 H 0 0 0 0 0 0 -5.4472 8.1360 1.3313 H 0 0 0 0 0 0 -4.1605 6.0493 1.7966 H 0 0 0 0 0 0 -3.1689 7.2556 1.0088 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 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 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03020917 > 12.4479 > 9.08839e-05 > 1 > ZINC03020917-957 $$$$ ZINC03020928 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.2991 4.2196 -4.1394 C 0 0 0 0 0 0 0.8272 3.0325 -3.5784 C 0 0 0 0 0 0 1.7540 3.0910 -2.5140 C 0 0 0 0 0 0 2.1330 4.3547 -2.0223 C 0 0 0 0 0 0 1.6215 5.5172 -2.5889 C 0 0 0 0 0 0 0.6985 5.4818 -3.6485 C 0 0 0 0 0 0 2.1848 6.7284 -1.9072 C 0 0 0 0 0 0 3.0966 6.0814 -0.8438 C 0 0 0 0 0 0 2.9459 4.6326 -0.9894 N 0 0 0 0 0 0 3.4708 3.5708 0.2890 S 0 0 0 0 0 0 3.9373 4.4430 1.3765 O 0 0 0 0 0 0 4.3601 2.5865 -0.3440 O 0 0 0 0 0 0 1.9598 2.7539 0.8047 C 0 0 0 0 0 0 1.9843 1.4001 1.1865 C 0 0 0 0 0 0 0.7767 0.7526 1.5203 C 0 0 0 0 0 0 -0.4510 1.4435 1.4367 C 0 0 0 0 0 0 -0.4738 2.8008 1.0326 C 0 0 0 0 0 0 0.7447 3.4606 0.7633 C 0 0 0 0 0 0 -1.7581 3.5530 0.8647 C 0 0 0 0 0 0 -2.6488 3.5266 1.7091 O 0 0 0 0 0 0 -1.8354 4.2475 -0.2809 N 0 0 0 0 0 0 -2.9486 5.0882 -0.7011 C 0 0 0 0 0 0 -3.0988 4.9689 -2.2324 C 0 0 0 0 0 0 -4.4192 5.5535 -2.7597 C 0 0 0 0 0 0 -4.3897 7.0548 -3.0955 C 0 0 0 0 0 0 -3.6317 7.9608 -2.1097 C 0 0 0 0 0 0 -3.7519 7.5633 -0.6294 C 0 0 0 0 0 0 -2.6991 6.5262 -0.2030 C 0 0 0 0 0 0 -1.5956 0.7730 1.7060 F 0 0 0 0 0 0 -0.4061 4.1598 -4.9566 H 0 0 0 0 0 0 0.5248 2.0723 -3.9711 H 0 0 0 0 0 0 2.1615 2.1831 -2.0926 H 0 0 0 0 0 0 0.3073 6.3929 -4.0779 H 0 0 0 0 0 0 1.3894 7.3245 -1.4589 H 0 0 0 0 0 0 2.7469 7.3445 -2.6098 H 0 0 0 0 0 0 2.8144 6.4014 0.1601 H 0 0 0 0 0 0 4.1428 6.3501 -0.9956 H 0 0 0 0 0 0 2.9251 0.8688 1.2122 H 0 0 0 0 0 0 0.7827 -0.2863 1.8160 H 0 0 0 0 0 0 0.7509 4.5025 0.4791 H 0 0 0 0 0 0 -1.0597 4.1637 -0.9194 H 0 0 0 0 0 0 -3.8634 4.7111 -0.2376 H 0 0 0 0 0 0 -2.2476 5.4121 -2.7508 H 0 0 0 0 0 0 -3.0878 3.9090 -2.4928 H 0 0 0 0 0 0 -5.2179 5.3519 -2.0443 H 0 0 0 0 0 0 -4.7080 5.0156 -3.6637 H 0 0 0 0 0 0 -5.4209 7.4017 -3.1768 H 0 0 0 0 0 0 -3.9594 7.1941 -4.0883 H 0 0 0 0 0 0 -4.0035 8.9787 -2.2360 H 0 0 0 0 0 0 -2.5784 8.0067 -2.3897 H 0 0 0 0 0 0 -4.7607 7.2237 -0.3905 H 0 0 0 0 0 0 -3.5929 8.4589 -0.0274 H 0 0 0 0 0 0 -2.6711 6.5067 0.8880 H 0 0 0 0 0 0 -1.7103 6.8654 -0.5146 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 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 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03020928 > 17.6712 > 7.46933e-05 > 1 > ZINC03020928-958 $$$$ ZINC03020968 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.2736 1.3604 -2.1262 C 0 0 0 0 0 0 -3.9562 1.0957 -1.4273 C 0 0 0 0 0 0 -2.9110 0.4501 -2.1188 C 0 0 0 0 0 0 -1.6880 0.1886 -1.4709 C 0 0 0 0 0 0 -1.5035 0.5683 -0.1256 C 0 0 0 0 0 0 -2.5472 1.2228 0.5626 C 0 0 0 0 0 0 -3.7705 1.4834 -0.0845 C 0 0 0 0 0 0 -0.1718 0.3317 0.5699 C 0 0 0 0 0 0 0.6177 1.5529 0.6193 N 0 0 0 0 0 0 1.1220 2.1527 -0.4669 C 0 0 0 0 0 0 1.3842 1.5578 -1.5091 O 0 0 0 0 0 0 1.2555 3.6388 -0.3520 C 0 0 0 0 0 0 0.1554 4.3789 0.1329 C 0 0 0 0 0 0 0.1967 5.7823 0.1543 C 0 0 0 0 0 0 1.3474 6.4697 -0.2758 C 0 0 0 0 0 0 2.4569 5.7354 -0.7447 C 0 0 0 0 0 0 2.4118 4.3255 -0.7947 C 0 0 0 0 0 0 3.4921 3.6522 -1.2551 F 0 0 0 0 0 0 -1.2555 6.6735 0.7080 S 0 0 0 0 0 0 -1.8227 5.9492 1.8549 O 0 0 0 0 0 0 -0.9224 8.1019 0.8041 O 0 0 0 0 0 0 -2.3514 6.4784 -0.6214 N 0 0 0 0 0 0 -2.0658 7.2238 -1.8634 C 0 0 0 0 0 0 -3.3087 7.3420 -2.7643 C 0 0 0 0 0 0 -3.9059 5.9536 -3.0250 C 0 0 0 0 0 0 -4.2493 5.2601 -1.7015 C 0 0 0 0 0 0 -2.9942 5.1613 -0.8195 C 0 0 0 0 0 0 -5.0738 6.0931 -3.7673 O 0 0 0 0 0 0 -4.7645 5.6531 -5.0716 C 0 0 0 0 0 0 -3.7189 4.5859 -4.7904 C 0 0 0 0 0 0 -2.9918 5.1834 -3.7410 O 0 0 0 0 0 0 -5.1033 1.7783 -3.1183 H 0 0 0 0 0 0 -5.8324 0.4308 -2.2367 H 0 0 0 0 0 0 -5.8890 2.0631 -1.5638 H 0 0 0 0 0 0 -3.0402 0.1542 -3.1500 H 0 0 0 0 0 0 -0.8843 -0.2883 -2.0147 H 0 0 0 0 0 0 -2.4140 1.5288 1.5902 H 0 0 0 0 0 0 -4.5641 1.9790 0.4564 H 0 0 0 0 0 0 0.3875 -0.4528 0.0559 H 0 0 0 0 0 0 -0.3491 -0.0255 1.5847 H 0 0 0 0 0 0 0.5129 2.1237 1.4420 H 0 0 0 0 0 0 -0.7486 3.8809 0.4530 H 0 0 0 0 0 0 1.3695 7.5497 -0.2506 H 0 0 0 0 0 0 3.3452 6.2507 -1.0798 H 0 0 0 0 0 0 -1.7069 8.2233 -1.6159 H 0 0 0 0 0 0 -1.2583 6.7237 -2.3999 H 0 0 0 0 0 0 -3.0575 7.8110 -3.7156 H 0 0 0 0 0 0 -4.0660 7.9621 -2.2831 H 0 0 0 0 0 0 -4.6579 4.2716 -1.9081 H 0 0 0 0 0 0 -5.0242 5.8364 -1.1949 H 0 0 0 0 0 0 -2.2816 4.4759 -1.2796 H 0 0 0 0 0 0 -3.2662 4.7344 0.1462 H 0 0 0 0 0 0 -4.3374 6.4757 -5.6470 H 0 0 0 0 0 0 -5.6395 5.2706 -5.5975 H 0 0 0 0 0 0 -3.0909 4.3595 -5.6521 H 0 0 0 0 0 0 -4.1842 3.6640 -4.4395 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03020968 > -9.27834 > 8.82795e-05 > 1 > ZINC03020968-959 $$$$ ZINC03021347 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.7927 4.1781 -2.2981 C 0 0 0 0 0 0 -9.7513 3.8444 -1.3913 O 0 0 0 0 0 0 -10.1017 3.4021 -0.1300 C 0 0 0 0 0 0 -11.4401 3.2244 0.3015 C 0 0 0 0 0 0 -11.7150 2.7659 1.6034 C 0 0 0 0 0 0 -10.6594 2.4797 2.4868 C 0 0 0 0 0 0 -9.3266 2.6516 2.0707 C 0 0 0 0 0 0 -9.0441 3.1139 0.7624 C 0 0 0 0 0 0 -7.7372 3.3199 0.2490 N 0 0 0 0 0 0 -6.5348 3.1317 0.8129 C 0 0 0 0 0 0 -6.3375 2.8060 1.9808 O 0 0 0 0 0 0 -5.3715 3.4363 -0.0861 C 0 0 0 0 0 0 -5.4010 3.1075 -1.4619 C 0 0 0 0 0 0 -4.2844 3.3735 -2.2799 C 0 0 0 0 0 0 -3.1251 3.9631 -1.7382 C 0 0 0 0 0 0 -3.0895 4.2884 -0.3637 C 0 0 0 0 0 0 -4.2046 4.0185 0.4562 C 0 0 0 0 0 0 -1.6390 5.0386 0.3868 S 0 0 0 0 0 0 -2.0081 5.5193 1.7274 O 0 0 0 0 0 0 -1.0031 5.9476 -0.5781 O 0 0 0 0 0 0 -0.5849 3.6849 0.6067 N 0 0 0 0 0 0 0.4152 3.3160 -0.4041 C 0 0 0 0 0 0 1.8066 3.8443 -0.0224 C 0 0 0 0 0 0 2.3110 3.3878 1.3615 C 0 0 0 0 0 0 1.5870 4.0954 2.5229 C 0 0 0 0 0 0 0.2368 3.4830 2.9507 C 0 0 0 0 0 0 -0.6238 2.8733 1.8290 C 0 0 0 0 0 0 -2.0672 4.1854 -2.5539 F 0 0 0 0 0 0 -10.3571 4.5247 -3.2352 H 0 0 0 0 0 0 -11.4161 3.3123 -2.5257 H 0 0 0 0 0 0 -11.4183 4.9827 -1.9091 H 0 0 0 0 0 0 -12.2771 3.4320 -0.3469 H 0 0 0 0 0 0 -12.7380 2.6335 1.9253 H 0 0 0 0 0 0 -10.8690 2.1280 3.4869 H 0 0 0 0 0 0 -8.5433 2.4225 2.7766 H 0 0 0 0 0 0 -7.7293 3.6589 -0.7004 H 0 0 0 0 0 0 -6.2694 2.6336 -1.8981 H 0 0 0 0 0 0 -4.3066 3.1172 -3.3291 H 0 0 0 0 0 0 -4.1604 4.2609 1.5092 H 0 0 0 0 0 0 0.4364 2.2333 -0.5292 H 0 0 0 0 0 0 0.1240 3.7274 -1.3713 H 0 0 0 0 0 0 1.8070 4.9343 -0.0753 H 0 0 0 0 0 0 2.5160 3.5148 -0.7822 H 0 0 0 0 0 0 3.3704 3.6384 1.4245 H 0 0 0 0 0 0 2.2538 2.3038 1.4648 H 0 0 0 0 0 0 2.2409 4.1177 3.3952 H 0 0 0 0 0 0 1.4300 5.1420 2.2566 H 0 0 0 0 0 0 0.4151 2.7090 3.6979 H 0 0 0 0 0 0 -0.3385 4.2537 3.4659 H 0 0 0 0 0 0 -0.2824 1.8614 1.6095 H 0 0 0 0 0 0 -1.6569 2.7774 2.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03021347 > 12.373 > 0.000109694 > 1 > ZINC03021347-960 $$$$ ZINC03021633 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.0821 5.9444 2.0072 C 0 0 0 0 0 0 8.0006 4.8605 2.0778 C 0 0 0 0 0 0 6.7477 5.3510 1.4839 N 0 0 0 0 0 0 5.7378 5.9182 2.3940 C 0 0 0 0 0 0 5.0130 4.8355 3.2090 C 0 0 0 0 0 0 6.3719 5.0088 -0.1756 S 0 0 0 0 0 0 7.6488 4.8494 -0.8870 O 0 0 0 0 0 0 5.3788 5.9979 -0.6189 O 0 0 0 0 0 0 5.5792 3.4053 -0.0867 C 0 0 0 0 0 0 6.3698 2.2414 -0.0488 C 0 0 0 0 0 0 5.7502 0.9794 0.0239 C 0 0 0 0 0 0 4.3436 0.8905 0.0579 C 0 0 0 0 0 0 3.5293 2.0661 0.0152 C 0 0 0 0 0 0 4.1739 3.3220 -0.0638 C 0 0 0 0 0 0 2.1595 1.6233 0.0695 C 0 0 0 0 0 0 2.1994 0.2051 0.1385 C 0 0 0 0 0 0 3.5170 -0.2293 0.1292 N 0 0 0 0 0 0 3.8065 -1.1954 0.1660 H 0 0 0 0 0 0 1.0945 -0.5887 0.2050 N 0 0 0 0 0 0 -0.0164 0.1580 0.1927 C 0 0 0 0 0 0 -0.1281 1.4975 0.1342 N 0 0 0 0 0 0 0.9796 2.2578 0.0688 N 0 0 0 0 0 0 -1.5270 -0.7788 0.2850 S 0 0 0 0 0 0 -2.7921 0.4992 0.0206 C 0 0 0 0 0 0 -4.1724 -0.1409 0.0059 C 0 0 0 0 0 0 -4.7147 -0.5524 -1.2307 C 0 0 0 0 0 0 -5.9881 -1.1484 -1.2909 C 0 0 0 0 0 0 -6.7290 -1.3399 -0.1110 C 0 0 0 0 0 0 -6.1940 -0.9392 1.1274 C 0 0 0 0 0 0 -4.9167 -0.3424 1.1965 C 0 0 0 0 0 0 -4.3683 0.0670 2.5525 C 0 0 0 0 0 0 10.0201 5.5880 2.4328 H 0 0 0 0 0 0 9.2774 6.2361 0.9743 H 0 0 0 0 0 0 8.7853 6.8387 2.5554 H 0 0 0 0 0 0 7.8436 4.5574 3.1124 H 0 0 0 0 0 0 8.3346 3.9724 1.5403 H 0 0 0 0 0 0 6.2222 6.6291 3.0644 H 0 0 0 0 0 0 5.0135 6.4966 1.8187 H 0 0 0 0 0 0 4.4934 4.1265 2.5670 H 0 0 0 0 0 0 5.6961 4.2734 3.8448 H 0 0 0 0 0 0 4.2650 5.2886 3.8602 H 0 0 0 0 0 0 7.4463 2.3280 -0.0827 H 0 0 0 0 0 0 6.3575 0.0859 0.0505 H 0 0 0 0 0 0 3.5866 4.2283 -0.1007 H 0 0 0 0 0 0 -2.7258 1.2641 0.7941 H 0 0 0 0 0 0 -2.6065 0.9990 -0.9309 H 0 0 0 0 0 0 -4.1509 -0.4144 -2.1419 H 0 0 0 0 0 0 -6.3950 -1.4602 -2.2419 H 0 0 0 0 0 0 -7.7064 -1.7980 -0.1546 H 0 0 0 0 0 0 -6.7719 -1.0969 2.0266 H 0 0 0 0 0 0 -4.2963 1.1524 2.6231 H 0 0 0 0 0 0 -5.0113 -0.2791 3.3620 H 0 0 0 0 0 0 -3.3784 -0.3606 2.7127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03021633 > 4.97248 > 8.07581e-05 > 1 > ZINC03021633-961 $$$$ ZINC03021831 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.4347 -3.9161 -1.3911 C 0 0 0 0 0 0 -2.4718 -3.6679 -0.3083 C 0 0 0 0 0 0 -3.5359 -4.5826 -0.1586 C 0 0 0 0 0 0 -4.5150 -4.3815 0.8310 C 0 0 0 0 0 0 -4.4326 -3.2644 1.6806 C 0 0 0 0 0 0 -3.3746 -2.3474 1.5396 C 0 0 0 0 0 0 -2.3892 -2.5342 0.5392 C 0 0 0 0 0 0 -1.2868 -1.6514 0.3698 N 0 0 0 0 0 0 -1.1358 -0.3819 0.7815 C 0 0 0 0 0 0 -2.0017 0.2984 1.3259 O 0 0 0 0 0 0 0.1904 0.2298 0.4364 C 0 0 0 0 0 0 1.3896 -0.5134 0.5392 C 0 0 0 0 0 0 2.6278 0.0922 0.2442 C 0 0 0 0 0 0 2.6867 1.4434 -0.1502 C 0 0 0 0 0 0 1.4914 2.1905 -0.2496 C 0 0 0 0 0 0 0.2529 1.5864 0.0493 C 0 0 0 0 0 0 1.5005 3.9191 -0.7453 S 0 0 0 0 0 0 2.5927 4.1496 -1.7017 O 0 0 0 0 0 0 0.1246 4.3083 -1.0905 O 0 0 0 0 0 0 1.9042 4.7470 0.7232 N 0 0 0 0 0 0 0.8890 4.7924 1.7940 C 0 0 0 0 0 0 1.1716 5.9176 2.8050 C 0 0 0 0 0 0 2.6036 5.7995 3.3425 C 0 0 0 0 0 0 3.6164 5.8196 2.1906 C 0 0 0 0 0 0 3.3034 4.6930 1.1907 C 0 0 0 0 0 0 2.8623 6.8812 4.1779 O 0 0 0 0 0 0 2.8436 6.3742 5.4937 C 0 0 0 0 0 0 3.3670 4.9637 5.2768 C 0 0 0 0 0 0 2.7327 4.6149 4.0664 O 0 0 0 0 0 0 3.8974 1.9958 -0.4014 F 0 0 0 0 0 0 -0.4516 -4.0801 -0.9496 H 0 0 0 0 0 0 -1.6839 -4.7961 -1.9850 H 0 0 0 0 0 0 -1.3795 -3.0647 -2.0703 H 0 0 0 0 0 0 -3.6101 -5.4460 -0.8039 H 0 0 0 0 0 0 -5.3284 -5.0846 0.9395 H 0 0 0 0 0 0 -5.1807 -3.1087 2.4443 H 0 0 0 0 0 0 -3.3381 -1.5085 2.2185 H 0 0 0 0 0 0 -0.5270 -2.0091 -0.1828 H 0 0 0 0 0 0 1.3738 -1.5439 0.8659 H 0 0 0 0 0 0 3.5440 -0.4737 0.3310 H 0 0 0 0 0 0 -0.6536 2.1724 -0.0185 H 0 0 0 0 0 0 -0.0985 4.9442 1.3568 H 0 0 0 0 0 0 0.8622 3.8273 2.3015 H 0 0 0 0 0 0 0.4685 5.8800 3.6371 H 0 0 0 0 0 0 1.0594 6.8908 2.3253 H 0 0 0 0 0 0 4.6243 5.7171 2.5928 H 0 0 0 0 0 0 3.5599 6.7892 1.6942 H 0 0 0 0 0 0 3.4901 3.7219 1.6501 H 0 0 0 0 0 0 3.9781 4.7711 0.3372 H 0 0 0 0 0 0 1.8195 6.3578 5.8696 H 0 0 0 0 0 0 3.4605 6.9630 6.1727 H 0 0 0 0 0 0 3.1142 4.2809 6.0881 H 0 0 0 0 0 0 4.4494 4.9655 5.1395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03021831 > 13.6549 > 0.000150444 > 1 > ZINC03021831-962 $$$$ ZINC03022463 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.8743 6.5944 -0.0527 C 0 0 0 0 0 0 4.5491 5.8488 -0.2190 C 0 0 0 0 0 0 4.6211 4.6398 0.5224 O 0 0 0 0 0 0 3.5346 3.7932 0.5028 C 0 0 0 0 0 0 3.6506 2.5913 1.2265 C 0 0 0 0 0 0 2.5932 1.6629 1.2656 C 0 0 0 0 0 0 1.3904 1.9231 0.5678 C 0 0 0 0 0 0 1.2662 3.1313 -0.1494 C 0 0 0 0 0 0 2.3265 4.0574 -0.1871 C 0 0 0 0 0 0 0.2702 1.0484 0.5738 N 0 0 0 0 0 0 0.2080 -0.2526 0.9037 C 0 0 0 0 0 0 1.1716 -0.9630 1.1781 O 0 0 0 0 0 0 -1.1653 -0.8522 0.8223 C 0 0 0 0 0 0 -2.3050 -0.1374 1.2596 C 0 0 0 0 0 0 -3.5809 -0.7343 1.2064 C 0 0 0 0 0 0 -3.7361 -2.0489 0.7237 C 0 0 0 0 0 0 -2.5993 -2.7681 0.2911 C 0 0 0 0 0 0 -1.3222 -2.1730 0.3478 C 0 0 0 0 0 0 -2.7297 -4.4480 -0.3357 S 0 0 0 0 0 0 -4.0200 -4.6156 -1.0198 O 0 0 0 0 0 0 -1.4762 -4.7821 -1.0297 O 0 0 0 0 0 0 -2.7747 -5.3970 1.1127 N 0 0 0 0 0 0 -1.5224 -5.6838 1.8324 C 0 0 0 0 0 0 -1.1688 -7.1753 1.7285 C 0 0 0 0 0 0 -1.9164 -8.0621 2.7351 C 0 0 0 0 0 0 -3.4462 -8.0109 2.6052 C 0 0 0 0 0 0 -4.0352 -6.6325 2.9492 C 0 0 0 0 0 0 -4.0767 -5.6525 1.7604 C 0 0 0 0 0 0 -4.9760 -2.5931 0.7076 F 0 0 0 0 0 0 6.0634 6.8237 0.9961 H 0 0 0 0 0 0 6.7073 5.9942 -0.4194 H 0 0 0 0 0 0 5.8673 7.5332 -0.6063 H 0 0 0 0 0 0 4.3769 5.6383 -1.2757 H 0 0 0 0 0 0 3.7302 6.4709 0.1455 H 0 0 0 0 0 0 4.5654 2.3793 1.7605 H 0 0 0 0 0 0 2.7304 0.7614 1.8437 H 0 0 0 0 0 0 0.3577 3.3602 -0.6867 H 0 0 0 0 0 0 2.1879 4.9651 -0.7535 H 0 0 0 0 0 0 -0.5966 1.4397 0.2451 H 0 0 0 0 0 0 -2.2098 0.8626 1.6590 H 0 0 0 0 0 0 -4.4500 -0.1904 1.5469 H 0 0 0 0 0 0 -0.4587 -2.7380 0.0241 H 0 0 0 0 0 0 -0.7162 -5.1051 1.3792 H 0 0 0 0 0 0 -1.5794 -5.3442 2.8664 H 0 0 0 0 0 0 -0.0986 -7.2912 1.9042 H 0 0 0 0 0 0 -1.3396 -7.5277 0.7098 H 0 0 0 0 0 0 -1.6257 -7.7879 3.7499 H 0 0 0 0 0 0 -1.5868 -9.0929 2.5999 H 0 0 0 0 0 0 -3.8668 -8.7483 3.2898 H 0 0 0 0 0 0 -3.7564 -8.3185 1.6053 H 0 0 0 0 0 0 -3.5209 -6.1941 3.8048 H 0 0 0 0 0 0 -5.0639 -6.7773 3.2817 H 0 0 0 0 0 0 -4.4959 -4.7021 2.0902 H 0 0 0 0 0 0 -4.7642 -6.0360 1.0046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03022463 > 13.7401 > 8.08313e-05 > 1 > ZINC03022463-963 $$$$ ZINC03022544 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 10.5912 5.8295 -1.7230 C 0 0 0 0 0 0 9.2916 5.0309 -1.6095 C 0 0 0 0 0 0 8.3698 5.7862 -0.8373 O 0 0 0 0 0 0 7.1161 5.2608 -0.6143 C 0 0 0 0 0 0 6.2219 6.0445 0.1394 C 0 0 0 0 0 0 4.9187 5.5919 0.4192 C 0 0 0 0 0 0 4.4820 4.3351 -0.0618 C 0 0 0 0 0 0 5.3787 3.5423 -0.8082 C 0 0 0 0 0 0 6.6817 3.9986 -1.0868 C 0 0 0 0 0 0 3.1911 3.7974 0.1930 N 0 0 0 0 0 0 2.0751 4.4202 0.6088 C 0 0 0 0 0 0 1.9520 5.6343 0.7446 O 0 0 0 0 0 0 0.8910 3.5171 0.8035 C 0 0 0 0 0 0 1.0401 2.2129 1.3314 C 0 0 0 0 0 0 -0.0880 1.3892 1.5195 C 0 0 0 0 0 0 -1.3773 1.8559 1.1961 C 0 0 0 0 0 0 -1.5339 3.1664 0.6890 C 0 0 0 0 0 0 -0.4051 3.9893 0.4987 C 0 0 0 0 0 0 -3.1445 3.8423 0.2567 S 0 0 0 0 0 0 -4.2102 3.0861 0.9284 O 0 0 0 0 0 0 -3.0921 5.3069 0.3641 O 0 0 0 0 0 0 -3.2644 3.4997 -1.4221 N 0 0 1 0 0 0 -3.5150 2.1236 -1.8571 C 0 0 0 0 0 0 -2.5564 1.7879 -3.0169 C 0 0 0 0 0 0 -2.4737 0.2805 -3.3084 C 0 0 0 0 0 0 -3.5323 -0.2658 -4.2834 C 0 0 0 0 0 0 -4.9568 0.2990 -4.1392 C 0 0 0 0 0 0 -5.4153 0.5709 -2.6968 C 0 0 0 0 0 0 -5.0094 1.9664 -2.1934 C 0 0 0 0 0 0 -2.4298 1.0221 1.3703 F 0 0 0 0 0 0 11.3333 5.2882 -2.3098 H 0 0 0 0 0 0 10.4165 6.7908 -2.2065 H 0 0 0 0 0 0 11.0170 6.0228 -0.7382 H 0 0 0 0 0 0 9.4918 4.0707 -1.1317 H 0 0 0 0 0 0 8.8892 4.8418 -2.6059 H 0 0 0 0 0 0 6.5418 7.0075 0.5097 H 0 0 0 0 0 0 4.2770 6.2278 1.0107 H 0 0 0 0 0 0 5.0761 2.5757 -1.1829 H 0 0 0 0 0 0 7.3303 3.3601 -1.6661 H 0 0 0 0 0 0 3.0778 2.8158 0.0048 H 0 0 0 0 0 0 2.0143 1.8371 1.6111 H 0 0 0 0 0 0 0.0278 0.3922 1.9192 H 0 0 0 0 0 0 -0.5432 4.9909 0.1142 H 0 0 0 0 0 0 -3.9074 4.1670 -1.8440 H 0 0 0 0 0 0 -3.2868 1.4579 -1.0235 H 0 0 0 0 0 0 -2.8135 2.3453 -3.9186 H 0 0 0 0 0 0 -1.5558 2.1215 -2.7372 H 0 0 0 0 0 0 -2.5189 -0.2743 -2.3702 H 0 0 0 0 0 0 -1.4907 0.0548 -3.7235 H 0 0 0 0 0 0 -3.5664 -1.3505 -4.1715 H 0 0 0 0 0 0 -3.2004 -0.0919 -5.3080 H 0 0 0 0 0 0 -5.6461 -0.4079 -4.6033 H 0 0 0 0 0 0 -5.0499 1.2127 -4.7279 H 0 0 0 0 0 0 -5.0699 -0.2094 -2.0174 H 0 0 0 0 0 0 -6.5046 0.5193 -2.6750 H 0 0 0 0 0 0 -5.5877 2.1797 -1.2924 H 0 0 0 0 0 0 -5.3149 2.7170 -2.9234 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 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 44 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC03022544 > 14.0544 > 7.41849e-05 > 1 > 22_R_19_23_44 > 22_R_19_23_44 > ZINC03022544-964 $$$$ ZINC03022572 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.1230 4.9561 -1.3082 C 0 0 0 0 0 0 4.7262 4.7066 0.1544 C 0 0 0 0 0 0 4.4224 6.0185 0.8930 C 0 0 0 0 0 0 3.5655 3.7265 0.2577 C 0 0 0 0 0 0 3.7401 2.4898 0.9121 C 0 0 0 0 0 0 2.6733 1.5759 1.0104 C 0 0 0 0 0 0 1.4122 1.8852 0.4466 C 0 0 0 0 0 0 1.2384 3.1280 -0.1985 C 0 0 0 0 0 0 2.3063 4.0402 -0.2956 C 0 0 0 0 0 0 0.2822 1.0260 0.5196 N 0 0 0 0 0 0 0.2231 -0.2836 0.8139 C 0 0 0 0 0 0 1.1915 -1.0191 0.9871 O 0 0 0 0 0 0 -1.1637 -0.8573 0.8281 C 0 0 0 0 0 0 -2.2504 -0.1363 1.3762 C 0 0 0 0 0 0 -3.5377 -0.7097 1.4106 C 0 0 0 0 0 0 -3.7565 -2.0071 0.9066 C 0 0 0 0 0 0 -2.6724 -2.7327 0.3635 C 0 0 0 0 0 0 -1.3838 -2.1610 0.3320 C 0 0 0 0 0 0 -2.8850 -4.3920 -0.2949 S 0 0 0 0 0 0 -4.2294 -4.5191 -0.8758 O 0 0 0 0 0 0 -1.6984 -4.7280 -1.0971 O 0 0 0 0 0 0 -2.8307 -5.3801 1.1268 N 0 0 0 0 0 0 -1.5299 -5.7069 1.7349 C 0 0 0 0 0 0 -1.2137 -7.2007 1.5643 C 0 0 0 0 0 0 -1.8942 -8.1020 2.6049 C 0 0 0 0 0 0 -3.4283 -8.0221 2.6008 C 0 0 0 0 0 0 -3.9616 -6.6440 3.0273 C 0 0 0 0 0 0 -4.0806 -5.6312 1.8716 C 0 0 0 0 0 0 -5.0038 -2.5297 0.9768 F 0 0 0 0 0 0 5.9917 5.6116 -1.3735 H 0 0 0 0 0 0 5.3796 4.0204 -1.8063 H 0 0 0 0 0 0 4.3151 5.4212 -1.8733 H 0 0 0 0 0 0 5.5880 4.2534 0.6471 H 0 0 0 0 0 0 4.1875 5.8293 1.9410 H 0 0 0 0 0 0 5.2791 6.6923 0.8651 H 0 0 0 0 0 0 3.5748 6.5438 0.4528 H 0 0 0 0 0 0 4.6951 2.2311 1.3458 H 0 0 0 0 0 0 2.8491 0.6454 1.5290 H 0 0 0 0 0 0 0.2863 3.3944 -0.6333 H 0 0 0 0 0 0 2.1553 4.9837 -0.7992 H 0 0 0 0 0 0 -0.6012 1.4424 0.2785 H 0 0 0 0 0 0 -2.1040 0.8502 1.7935 H 0 0 0 0 0 0 -4.3657 -0.1610 1.8353 H 0 0 0 0 0 0 -0.5603 -2.7309 -0.0762 H 0 0 0 0 0 0 -0.7524 -5.1295 1.2328 H 0 0 0 0 0 0 -1.4970 -5.3945 2.7785 H 0 0 0 0 0 0 -0.1352 -7.3389 1.6496 H 0 0 0 0 0 0 -1.4726 -7.5223 0.5540 H 0 0 0 0 0 0 -1.5176 -7.8605 3.5996 H 0 0 0 0 0 0 -1.5959 -9.1341 2.4169 H 0 0 0 0 0 0 -3.8061 -8.7708 3.2980 H 0 0 0 0 0 0 -3.8238 -8.2969 1.6218 H 0 0 0 0 0 0 -3.3719 -6.2378 3.8493 H 0 0 0 0 0 0 -4.9627 -6.7808 3.4383 H 0 0 0 0 0 0 -4.4535 -4.6833 2.2590 H 0 0 0 0 0 0 -4.8343 -5.9822 1.1645 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC03022572 > 11.9888 > 8.49496e-05 > 1 > ZINC03022572-965 $$$$ ZINC03022594 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.0267 4.8404 -1.2707 C 0 0 0 0 0 0 4.6792 4.5340 0.1936 C 0 0 0 0 0 0 4.4333 5.8175 1.0005 C 0 0 0 0 0 0 3.5009 3.5752 0.2980 C 0 0 0 0 0 0 3.6713 2.3068 0.8899 C 0 0 0 0 0 0 2.5882 1.4124 0.9885 C 0 0 0 0 0 0 1.3143 1.7735 0.4876 C 0 0 0 0 0 0 1.1452 3.0475 -0.0949 C 0 0 0 0 0 0 2.2295 3.9402 -0.1924 C 0 0 0 0 0 0 0.1684 0.9362 0.5656 N 0 0 0 0 0 0 0.0901 -0.3836 0.8045 C 0 0 0 0 0 0 1.0466 -1.1469 0.9109 O 0 0 0 0 0 0 -1.3077 -0.9280 0.8459 C 0 0 0 0 0 0 -2.3554 -0.2130 1.4715 C 0 0 0 0 0 0 -3.6524 -0.7617 1.5303 C 0 0 0 0 0 0 -3.9194 -2.0289 0.9750 C 0 0 0 0 0 0 -2.8735 -2.7498 0.3550 C 0 0 0 0 0 0 -1.5761 -2.2006 0.2963 C 0 0 0 0 0 0 -3.1409 -4.3720 -0.3765 S 0 0 0 0 0 0 -4.5396 -4.4976 -0.8097 O 0 0 0 0 0 0 -2.0433 -4.6394 -1.3184 O 0 0 0 0 0 0 -2.9189 -5.4513 0.9542 N 0 0 0 0 0 0 -1.5857 -5.7077 1.5048 C 0 0 0 0 0 0 -1.7998 -5.8276 3.0157 C 0 0 0 0 0 0 -3.2461 -6.3011 3.1412 C 0 0 0 0 0 0 -3.9543 -5.6061 1.9772 C 0 0 0 0 0 0 -5.1739 -2.5286 1.0737 F 0 0 0 0 0 0 5.9072 5.4795 -1.3402 H 0 0 0 0 0 0 5.2430 3.9228 -1.8190 H 0 0 0 0 0 0 4.2093 5.3476 -1.7834 H 0 0 0 0 0 0 5.5481 4.0408 0.6325 H 0 0 0 0 0 0 4.2334 5.5865 2.0473 H 0 0 0 0 0 0 5.3036 6.4735 0.9695 H 0 0 0 0 0 0 3.5822 6.3801 0.6166 H 0 0 0 0 0 0 4.6357 2.0086 1.2748 H 0 0 0 0 0 0 2.7619 0.4559 1.4583 H 0 0 0 0 0 0 0.1840 3.3534 -0.4809 H 0 0 0 0 0 0 2.0816 4.9084 -0.6477 H 0 0 0 0 0 0 -0.7134 1.3816 0.3755 H 0 0 0 0 0 0 -2.1709 0.7490 1.9291 H 0 0 0 0 0 0 -4.4510 -0.2178 2.0138 H 0 0 0 0 0 0 -0.7829 -2.7652 -0.1746 H 0 0 0 0 0 0 -1.2042 -6.6363 1.0780 H 0 0 0 0 0 0 -0.8866 -4.9102 1.2496 H 0 0 0 0 0 0 -1.6893 -4.8479 3.4826 H 0 0 0 0 0 0 -1.0889 -6.5060 3.4887 H 0 0 0 0 0 0 -3.6902 -6.0641 4.1085 H 0 0 0 0 0 0 -3.2938 -7.3827 3.0060 H 0 0 0 0 0 0 -4.3204 -4.6249 2.2790 H 0 0 0 0 0 0 -4.7987 -6.1770 1.5877 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 41 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 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03022594 > 16.6143 > 8.82933e-05 > 1 > ZINC03022594-966 $$$$ ZINC03022664 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 9.5618 4.8999 -0.2464 C 0 0 0 0 0 0 8.4928 5.7960 -0.8890 C 0 0 0 0 0 0 8.7230 5.9632 -2.3983 C 0 0 0 0 0 0 7.0880 5.2892 -0.5921 C 0 0 0 0 0 0 6.1922 6.0836 0.1527 C 0 0 0 0 0 0 4.8905 5.6244 0.4308 C 0 0 0 0 0 0 4.4620 4.3601 -0.0404 C 0 0 0 0 0 0 5.3646 3.5636 -0.7767 C 0 0 0 0 0 0 6.6656 4.0248 -1.0536 C 0 0 0 0 0 0 3.1728 3.8179 0.2133 N 0 0 0 0 0 0 2.0545 4.4335 0.6333 C 0 0 0 0 0 0 1.9246 5.6462 0.7767 O 0 0 0 0 0 0 0.8750 3.5233 0.8242 C 0 0 0 0 0 0 1.0314 2.2167 1.3443 C 0 0 0 0 0 0 -0.0924 1.3862 1.5287 C 0 0 0 0 0 0 -1.3844 1.8482 1.2094 C 0 0 0 0 0 0 -1.5481 3.1609 0.7102 C 0 0 0 0 0 0 -0.4238 3.9907 0.5236 C 0 0 0 0 0 0 -3.1624 3.8312 0.2831 S 0 0 0 0 0 0 -4.2242 3.0631 0.9476 O 0 0 0 0 0 0 -3.1188 5.2951 0.4031 O 0 0 0 0 0 0 -3.2796 3.5022 -1.3985 N 0 0 1 0 0 0 -3.5191 2.1279 -1.8453 C 0 0 0 0 0 0 -2.5560 1.8088 -3.0059 C 0 0 0 0 0 0 -2.4615 0.3045 -3.3096 C 0 0 0 0 0 0 -3.5143 -0.2416 -4.2910 C 0 0 0 0 0 0 -4.9432 0.3115 -4.1449 C 0 0 0 0 0 0 -5.4064 0.5681 -2.7012 C 0 0 0 0 0 0 -5.0117 1.9624 -2.1855 C 0 0 0 0 0 0 -2.4324 1.0081 1.3796 F 0 0 0 0 0 0 9.5395 3.8884 -0.6523 H 0 0 0 0 0 0 10.5620 5.3005 -0.4130 H 0 0 0 0 0 0 9.4122 4.8281 0.8314 H 0 0 0 0 0 0 8.5906 6.7852 -0.4387 H 0 0 0 0 0 0 7.9839 6.6380 -2.8317 H 0 0 0 0 0 0 9.7088 6.3822 -2.6014 H 0 0 0 0 0 0 8.6532 5.0122 -2.9265 H 0 0 0 0 0 0 6.4964 7.0534 0.5190 H 0 0 0 0 0 0 4.2420 6.2613 1.0137 H 0 0 0 0 0 0 5.0685 2.5921 -1.1439 H 0 0 0 0 0 0 7.3399 3.4031 -1.6239 H 0 0 0 0 0 0 3.0648 2.8366 0.0217 H 0 0 0 0 0 0 2.0079 1.8444 1.6203 H 0 0 0 0 0 0 0.0291 0.3874 1.9221 H 0 0 0 0 0 0 -0.5673 4.9938 0.1450 H 0 0 0 0 0 0 -3.9274 4.1681 -1.8150 H 0 0 0 0 0 0 -3.2875 1.4570 -1.0167 H 0 0 0 0 0 0 -2.8155 2.3718 -3.9036 H 0 0 0 0 0 0 -1.5584 2.1475 -2.7216 H 0 0 0 0 0 0 -2.5042 -0.2583 -2.3761 H 0 0 0 0 0 0 -1.4761 0.0896 -3.7248 H 0 0 0 0 0 0 -3.5405 -1.3274 -4.1879 H 0 0 0 0 0 0 -3.1819 -0.0569 -5.3135 H 0 0 0 0 0 0 -5.6264 -0.3967 -4.6161 H 0 0 0 0 0 0 -5.0419 1.2293 -4.7262 H 0 0 0 0 0 0 -5.0563 -0.2152 -2.0275 H 0 0 0 0 0 0 -6.4953 0.5083 -2.6818 H 0 0 0 0 0 0 -5.5931 2.1640 -1.2839 H 0 0 0 0 0 0 -5.3215 2.7167 -2.9099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 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 46 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC03022664 > 12.2595 > 8.71979e-05 > 1 > 22_R_19_23_46 > 22_R_19_23_46 > ZINC03022664-967 $$$$ ZINC03022666 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.9922 -7.0205 -0.4966 C 0 0 0 0 0 0 1.3632 -6.3130 0.8152 C 0 0 0 0 0 0 2.7598 -6.7216 1.3065 C 0 0 0 0 0 0 1.2369 -4.8009 0.6880 C 0 0 0 0 0 0 0.3084 -4.0992 1.4841 C 0 0 0 0 0 0 0.1826 -2.7012 1.3716 C 0 0 0 0 0 0 0.9833 -1.9826 0.4516 C 0 0 0 0 0 0 1.9184 -2.6870 -0.3361 C 0 0 0 0 0 0 2.0425 -4.0847 -0.2220 C 0 0 0 0 0 0 0.9297 -0.5712 0.2919 N 0 0 0 0 0 0 -0.0167 0.2969 0.6864 C 0 0 0 0 0 0 -1.0935 -0.0044 1.1949 O 0 0 0 0 0 0 0.2833 1.7333 0.3718 C 0 0 0 0 0 0 1.5865 2.2613 0.5254 C 0 0 0 0 0 0 1.8364 3.6229 0.2599 C 0 0 0 0 0 0 0.7933 4.4743 -0.1547 C 0 0 0 0 0 0 -0.5114 3.9509 -0.3051 C 0 0 0 0 0 0 -0.7624 2.5902 -0.0360 C 0 0 0 0 0 0 -1.8956 4.9747 -0.8249 S 0 0 0 0 0 0 -1.4125 6.1684 -1.5325 O 0 0 0 0 0 0 -2.8980 4.0960 -1.4442 O 0 0 0 0 0 0 -2.5823 5.4952 0.6634 N 0 0 2 0 0 0 -1.8744 6.4465 1.5228 C 0 0 0 0 0 0 -1.0234 5.7160 2.5823 C 0 0 0 0 0 0 -1.5053 6.2244 3.9441 C 0 0 0 0 0 0 -2.9357 6.6982 3.7007 C 0 0 0 0 0 0 -2.8887 7.3010 2.2979 C 0 0 0 0 0 0 1.0698 5.7823 -0.3667 F 0 0 0 0 0 0 1.0271 -8.1042 -0.3822 H 0 0 0 0 0 0 -0.0187 -6.7558 -0.8085 H 0 0 0 0 0 0 1.6698 -6.7521 -1.3072 H 0 0 0 0 0 0 0.6481 -6.6433 1.5704 H 0 0 0 0 0 0 2.9902 -6.2476 2.2612 H 0 0 0 0 0 0 2.8250 -7.8002 1.4515 H 0 0 0 0 0 0 3.5376 -6.4362 0.5982 H 0 0 0 0 0 0 -0.3159 -4.6279 2.1896 H 0 0 0 0 0 0 -0.5340 -2.2041 2.0081 H 0 0 0 0 0 0 2.5471 -2.1655 -1.0427 H 0 0 0 0 0 0 2.7594 -4.6068 -0.8384 H 0 0 0 0 0 0 1.6880 -0.1601 -0.2259 H 0 0 0 0 0 0 2.3989 1.6356 0.8682 H 0 0 0 0 0 0 2.8303 4.0276 0.3861 H 0 0 0 0 0 0 -1.7671 2.2049 -0.1461 H 0 0 0 0 0 0 -3.0688 4.7436 1.1471 H 0 0 0 0 0 0 -1.2540 7.0952 0.8999 H 0 0 0 0 0 0 -1.1619 4.6351 2.5297 H 0 0 0 0 0 0 0.0419 5.9086 2.4462 H 0 0 0 0 0 0 -0.8908 7.0697 4.2575 H 0 0 0 0 0 0 -1.4417 5.4638 4.7232 H 0 0 0 0 0 0 -3.2781 7.4106 4.4522 H 0 0 0 0 0 0 -3.6173 5.8465 3.7133 H 0 0 0 0 0 0 -2.5194 8.3259 2.3607 H 0 0 0 0 0 0 -3.8715 7.3472 1.8255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 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 44 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03022666 > 15.5301 > 0.000105816 > 1 > 22_S_19_23_44 > 22_S_19_23_44 > ZINC03022666-968 $$$$ ZINC03022687 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -12.9942 7.6506 -9.3319 C 0 0 0 0 0 0 -13.0246 7.4524 -7.8091 C 0 0 0 0 0 0 -13.9325 6.2810 -7.4060 C 0 0 0 0 0 0 -11.6217 7.2921 -7.2393 C 0 0 0 0 0 0 -11.1179 8.2387 -6.3236 C 0 0 0 0 0 0 -9.8227 8.0980 -5.7896 C 0 0 0 0 0 0 -9.0113 6.9990 -6.1608 C 0 0 0 0 0 0 -9.5150 6.0593 -7.0852 C 0 0 0 0 0 0 -10.8104 6.2020 -7.6179 C 0 0 0 0 0 0 -7.6884 6.7961 -5.6817 N 0 0 0 0 0 0 -7.0675 7.3504 -4.6266 C 0 0 0 0 0 0 -7.5976 8.0855 -3.7981 O 0 0 0 0 0 0 -5.6410 6.9172 -4.4440 C 0 0 0 0 0 0 -4.7866 6.7183 -5.5542 C 0 0 0 0 0 0 -3.4453 6.3318 -5.3586 C 0 0 0 0 0 0 -2.9366 6.1495 -4.0576 C 0 0 0 0 0 0 -3.7805 6.3648 -2.9446 C 0 0 0 0 0 0 -5.1228 6.7506 -3.1402 C 0 0 0 0 0 0 -3.1827 6.1658 -1.2591 S 0 0 0 0 0 0 -4.1867 6.7050 -0.3313 O 0 0 0 0 0 0 -1.7855 6.6148 -1.1823 O 0 0 0 0 0 0 -3.1890 4.4680 -1.0265 N 0 0 1 0 0 0 -2.1373 3.6693 -1.6466 C 0 0 0 0 0 0 -2.0982 2.3080 -0.9481 C 0 0 1 0 0 0 -3.0192 1.7535 -1.1408 H 0 0 0 0 0 0 -0.8856 1.4450 -1.2917 C 0 0 0 0 0 0 -0.6428 0.6368 -0.0225 C 0 0 0 0 0 0 -1.5957 1.2481 1.0080 C 0 0 0 0 0 0 -1.9672 2.4999 0.4514 O 0 0 0 0 0 0 -1.6482 5.7573 -3.9115 F 0 0 0 0 0 0 -12.5832 6.7812 -9.8451 H 0 0 0 0 0 0 -13.9962 7.8234 -9.7254 H 0 0 0 0 0 0 -12.3832 8.5134 -9.5994 H 0 0 0 0 0 0 -13.4570 8.3562 -7.3766 H 0 0 0 0 0 0 -13.9799 6.1818 -6.3209 H 0 0 0 0 0 0 -14.9505 6.4307 -7.7666 H 0 0 0 0 0 0 -13.5749 5.3338 -7.8099 H 0 0 0 0 0 0 -11.7210 9.0831 -6.0229 H 0 0 0 0 0 0 -9.4741 8.8522 -5.0999 H 0 0 0 0 0 0 -8.9172 5.2139 -7.3920 H 0 0 0 0 0 0 -11.1805 5.4689 -8.3194 H 0 0 0 0 0 0 -7.1420 6.1143 -6.1795 H 0 0 0 0 0 0 -5.1444 6.8760 -6.5621 H 0 0 0 0 0 0 -2.7948 6.1790 -6.2075 H 0 0 0 0 0 0 -5.7563 6.9207 -2.2801 H 0 0 0 0 0 0 -3.1822 4.2786 -0.0225 H 0 0 0 0 0 0 -1.1787 4.1773 -1.5273 H 0 0 0 0 0 0 -2.3247 3.5610 -2.7145 H 0 0 0 0 0 0 -0.0154 2.0709 -1.4943 H 0 0 0 0 0 0 -1.0589 0.8193 -2.1676 H 0 0 0 0 0 0 -0.8475 -0.4249 -0.1638 H 0 0 0 0 0 0 0.3945 0.7376 0.2989 H 0 0 0 0 0 0 -2.4864 0.6285 1.1246 H 0 0 0 0 0 0 -1.1350 1.3689 1.9889 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 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 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03022687 > 24_R_29_23_26_25 > 4.3329 > 9.36755e-05 > 1 > 22_R_19_23_46 > 24_R_29_23_26_25 > 22_R_19_23_46 > 24_R_29_23_26_25 > ZINC03022687-969 $$$$ ZINC03022720 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -13.7552 -4.9950 7.7131 C 0 0 0 0 0 0 -12.9797 -4.7245 6.4227 C 0 0 0 0 0 0 -11.7334 -4.1367 6.7658 O 0 0 0 0 0 0 -10.8704 -3.7898 5.7496 C 0 0 0 0 0 0 -9.6563 -3.1838 6.1243 C 0 0 0 0 0 0 -8.7110 -2.7942 5.1567 C 0 0 0 0 0 0 -8.9714 -3.0020 3.7818 C 0 0 0 0 0 0 -10.1820 -3.6189 3.4031 C 0 0 0 0 0 0 -11.1259 -4.0067 4.3738 C 0 0 0 0 0 0 -8.0616 -2.6568 2.7459 N 0 0 0 0 0 0 -7.0118 -1.8190 2.7797 C 0 0 0 0 0 0 -6.7021 -1.1050 3.7299 O 0 0 0 0 0 0 -6.2478 -1.7232 1.4918 C 0 0 0 0 0 0 -5.9828 -2.8708 0.7088 C 0 0 0 0 0 0 -5.2351 -2.7604 -0.4808 C 0 0 0 0 0 0 -4.7355 -1.5109 -0.8986 C 0 0 0 0 0 0 -4.9871 -0.3634 -0.1127 C 0 0 0 0 0 0 -5.7392 -0.4737 1.0751 C 0 0 0 0 0 0 -4.3754 1.2597 -0.5928 S 0 0 0 0 0 0 -5.0770 2.2731 0.2093 O 0 0 0 0 0 0 -4.4121 1.3647 -2.0589 O 0 0 0 0 0 0 -2.6915 1.2243 -0.1011 N 0 0 2 0 0 0 -1.7787 0.5490 -1.0563 C 0 0 0 0 0 0 -0.3047 0.8981 -0.8193 C 0 0 0 0 0 0 0.0962 0.5825 0.6174 C 0 0 0 0 0 0 -0.8022 1.3898 1.5508 C 0 0 0 0 0 0 -2.3043 1.0929 1.3414 C 0 0 1 0 0 0 -2.4912 0.0609 1.6420 H 0 0 0 0 0 0 -3.1047 2.0118 2.2821 C 0 0 0 0 0 0 -4.0101 -1.4513 -2.0405 F 0 0 0 0 0 0 -13.2029 -5.6721 8.3649 H 0 0 0 0 0 0 -13.9306 -4.0701 8.2629 H 0 0 0 0 0 0 -14.7233 -5.4482 7.5003 H 0 0 0 0 0 0 -13.5548 -4.0531 5.7831 H 0 0 0 0 0 0 -12.8239 -5.6613 5.8854 H 0 0 0 0 0 0 -9.4473 -3.0163 7.1707 H 0 0 0 0 0 0 -7.7916 -2.3427 5.4985 H 0 0 0 0 0 0 -10.4058 -3.7961 2.3615 H 0 0 0 0 0 0 -12.0402 -4.4695 4.0364 H 0 0 0 0 0 0 -8.2481 -3.0596 1.8429 H 0 0 0 0 0 0 -6.3321 -3.8451 1.0212 H 0 0 0 0 0 0 -5.0307 -3.6376 -1.0775 H 0 0 0 0 0 0 -5.9287 0.4097 1.6686 H 0 0 0 0 0 0 -2.0377 0.8271 -2.0785 H 0 0 0 0 0 0 -1.9203 -0.5290 -0.9830 H 0 0 0 0 0 0 -0.1388 1.9554 -1.0323 H 0 0 0 0 0 0 0.3240 0.3410 -1.5149 H 0 0 0 0 0 0 -0.0082 -0.4845 0.8171 H 0 0 0 0 0 0 1.1428 0.8390 0.7836 H 0 0 0 0 0 0 -0.5227 1.1821 2.5846 H 0 0 0 0 0 0 -0.6163 2.4540 1.3954 H 0 0 0 0 0 0 -4.1344 1.6820 2.4043 H 0 0 0 0 0 0 -2.6754 2.0210 3.2842 H 0 0 0 0 0 0 -3.1150 3.0413 1.9216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03022720 > 27_R_22_26_29_28 > 15.9739 > 0.000113981 > 1 > 22_R_19_27_23 > 27_R_22_26_29_28 > 22_R_19_27_23 > 27_R_22_26_29_28 > ZINC03022720-970 $$$$ ZINC03022845 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.8700 -1.3697 -1.0340 C 0 0 0 0 0 0 -3.8823 -0.8933 -0.1599 O 0 0 0 0 0 0 -3.5027 -0.3849 1.0632 C 0 0 0 0 0 0 -2.1648 -0.3420 1.5259 C 0 0 0 0 0 0 -1.8700 0.1862 2.7965 C 0 0 0 0 0 0 -2.9017 0.6792 3.6159 C 0 0 0 0 0 0 -4.2390 0.6570 3.1684 C 0 0 0 0 0 0 -4.5280 0.1137 1.8928 C 0 0 0 0 0 0 -5.2308 1.1517 4.0588 N 0 0 0 0 0 0 -6.4810 1.5750 3.7958 C 0 0 0 0 0 0 -6.9956 1.6044 2.6817 O 0 0 0 0 0 0 -7.2396 2.0257 5.0099 C 0 0 0 0 0 0 -6.6098 2.8613 5.9620 C 0 0 0 0 0 0 -7.3056 3.2724 7.1142 C 0 0 0 0 0 0 -8.6445 2.8913 7.3179 C 0 0 0 0 0 0 -9.2857 2.0815 6.3598 C 0 0 0 0 0 0 -8.5898 1.6452 5.2134 C 0 0 0 0 0 0 -9.2288 0.8340 4.3386 F 0 0 0 0 0 0 -6.4513 4.2516 8.3468 S 0 0 0 0 0 0 -5.3891 5.0234 7.6867 O 0 0 0 0 0 0 -7.4535 4.8991 9.2030 O 0 0 0 0 0 0 -5.6884 3.0476 9.3082 N 0 0 2 0 0 0 -4.5822 2.2469 8.7779 C 0 0 0 0 0 0 -5.0725 0.8161 8.4655 C 0 0 0 0 0 0 -4.1103 0.0509 7.5420 C 0 0 0 0 0 0 -2.9719 -0.7024 8.2530 C 0 0 0 0 0 0 -2.3365 -0.0028 9.4686 C 0 0 0 0 0 0 -2.1602 1.5195 9.3392 C 0 0 0 0 0 0 -3.4090 2.3087 9.7699 C 0 0 0 0 0 0 -2.1636 -0.5802 -1.2941 H 0 0 0 0 0 0 -3.3291 -1.7183 -1.9590 H 0 0 0 0 0 0 -2.3297 -2.2106 -0.5972 H 0 0 0 0 0 0 -1.3471 -0.7113 0.9261 H 0 0 0 0 0 0 -0.8470 0.2134 3.1423 H 0 0 0 0 0 0 -2.6494 1.0821 4.5858 H 0 0 0 0 0 0 -5.5415 0.0588 1.5238 H 0 0 0 0 0 0 -4.9495 1.2378 5.0198 H 0 0 0 0 0 0 -5.5909 3.1941 5.8254 H 0 0 0 0 0 0 -9.1696 3.2202 8.2033 H 0 0 0 0 0 0 -10.3136 1.7814 6.5035 H 0 0 0 0 0 0 -6.3478 2.5579 9.9095 H 0 0 0 0 0 0 -4.2466 2.7174 7.8524 H 0 0 0 0 0 0 -5.2577 0.2532 9.3817 H 0 0 0 0 0 0 -6.0355 0.8706 7.9581 H 0 0 0 0 0 0 -3.6858 0.7367 6.8091 H 0 0 0 0 0 0 -4.6778 -0.6763 6.9592 H 0 0 0 0 0 0 -2.1949 -0.9165 7.5176 H 0 0 0 0 0 0 -3.3361 -1.6783 8.5777 H 0 0 0 0 0 0 -1.3607 -0.4583 9.6439 H 0 0 0 0 0 0 -2.9164 -0.2255 10.3655 H 0 0 0 0 0 0 -1.8454 1.7967 8.3324 H 0 0 0 0 0 0 -1.3426 1.8193 9.9962 H 0 0 0 0 0 0 -3.1239 3.3550 9.8948 H 0 0 0 0 0 0 -3.7307 1.9747 10.7574 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 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03022845 > 11.4936 > 8.56113e-05 > 1 > 22_S_19_23_41 > 22_S_19_23_41 > ZINC03022845-971 $$$$ ZINC03022871 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 6.0417 -3.6937 4.2683 C 0 0 0 0 0 0 5.9947 -4.9638 4.8755 C 0 0 0 0 0 0 7.0514 -5.8817 4.6956 C 0 0 0 0 0 0 8.1795 -5.4940 3.9365 C 0 0 0 0 0 0 8.2273 -4.2244 3.3279 C 0 0 0 0 0 0 7.1553 -3.3218 3.4850 C 0 0 0 0 0 0 7.2063 -1.9544 2.8282 C 0 0 0 0 0 0 5.9998 -1.6856 2.0648 N 0 0 0 0 0 0 5.7555 -0.5338 1.4341 C 0 0 0 0 0 0 6.5235 0.4245 1.4690 O 0 0 0 0 0 0 4.4322 -0.4503 0.7318 C 0 0 0 0 0 0 3.8626 -1.5941 0.1027 C 0 0 0 0 0 0 2.6214 -1.5097 -0.5699 C 0 0 0 0 0 0 1.9786 -0.2630 -0.6035 C 0 0 0 0 0 0 2.5310 0.8520 -0.0093 C 0 0 0 0 0 0 3.7613 0.7958 0.6635 C 0 0 0 0 0 0 1.7131 1.9184 -0.1957 O 0 0 0 0 0 0 0.6197 1.4391 -0.9354 C 0 0 0 0 0 0 0.7967 0.0674 -1.1820 O 0 0 0 0 0 0 6.9994 -7.2205 5.3802 C 0 0 0 0 0 0 6.7667 -7.2502 6.5884 O 0 0 0 0 0 0 7.2212 -8.3423 4.6459 N 0 0 0 0 0 0 7.1740 -8.4256 3.1737 C 0 0 0 0 0 0 6.0694 -9.3914 2.7002 C 0 0 0 0 0 0 6.2404 -10.7649 3.3655 C 0 0 0 0 0 0 6.3149 -10.6494 4.8951 C 0 0 0 0 0 0 7.4195 -9.6519 5.2898 C 0 0 0 0 0 0 5.1525 -11.5621 3.0349 O 0 0 0 0 0 0 5.6261 -12.5052 2.0988 C 0 0 0 0 0 0 7.0683 -12.6765 2.5474 C 0 0 0 0 0 0 7.4090 -11.3516 2.8901 O 0 0 0 0 0 0 5.2257 -3.0014 4.4203 H 0 0 0 0 0 0 5.1465 -5.2365 5.4885 H 0 0 0 0 0 0 9.0136 -6.1718 3.8215 H 0 0 0 0 0 0 9.0940 -3.9462 2.7452 H 0 0 0 0 0 0 8.0741 -1.8780 2.1704 H 0 0 0 0 0 0 7.3286 -1.1952 3.6031 H 0 0 0 0 0 0 5.3006 -2.4087 2.0255 H 0 0 0 0 0 0 4.3789 -2.5428 0.1192 H 0 0 0 0 0 0 2.1811 -2.3709 -1.0504 H 0 0 0 0 0 0 4.1826 1.6819 1.1170 H 0 0 0 0 0 0 0.5564 1.9761 -1.8826 H 0 0 0 0 0 0 -0.3002 1.5944 -0.3704 H 0 0 0 0 0 0 6.9954 -7.4669 2.6905 H 0 0 0 0 0 0 8.1456 -8.7684 2.8153 H 0 0 0 0 0 0 6.0908 -9.5121 1.6169 H 0 0 0 0 0 0 5.0870 -8.9990 2.9659 H 0 0 0 0 0 0 6.5012 -11.6342 5.3237 H 0 0 0 0 0 0 5.3480 -10.3085 5.2677 H 0 0 0 0 0 0 8.3912 -10.0400 4.9819 H 0 0 0 0 0 0 7.4678 -9.5818 6.3776 H 0 0 0 0 0 0 5.5775 -12.0837 1.0937 H 0 0 0 0 0 0 5.0547 -13.4333 2.1214 H 0 0 0 0 0 0 7.7160 -13.0827 1.7704 H 0 0 0 0 0 0 7.1303 -13.3149 3.4300 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 20 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 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03022871 > 27.3905 > 7.00394e-05 > 1 > ZINC03022871-972 $$$$ ZINC03024611 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.1178 -0.6941 0.3352 C 0 0 0 0 0 0 -3.9829 0.1164 0.0657 O 0 0 0 0 0 0 -4.1662 1.2768 -0.6615 C 0 0 0 0 0 0 -5.4220 1.7122 -1.1535 C 0 0 0 0 0 0 -5.5242 2.9097 -1.8863 C 0 0 0 0 0 0 -4.3771 3.6847 -2.1332 C 0 0 0 0 0 0 -3.1249 3.2631 -1.6502 C 0 0 0 0 0 0 -3.0158 2.0566 -0.9176 C 0 0 0 0 0 0 -1.8030 1.5495 -0.3838 N 0 0 0 0 0 0 -0.5332 1.9463 -0.5662 C 0 0 0 0 0 0 -0.1823 2.9075 -1.2461 O 0 0 0 0 0 0 0.4784 1.0990 0.1475 C 0 0 0 0 0 0 0.3903 -0.3110 0.0710 C 0 0 0 0 0 0 1.3504 -1.1157 0.7117 C 0 0 0 0 0 0 2.4138 -0.5335 1.4254 C 0 0 0 0 0 0 2.5082 0.8701 1.5031 C 0 0 0 0 0 0 1.5493 1.6856 0.8671 C 0 0 0 0 0 0 1.6653 3.0296 0.9790 F 0 0 0 0 0 0 1.2381 -2.8971 0.5619 S 0 0 0 0 0 0 2.5507 -3.4829 0.8667 O 0 0 0 0 0 0 0.0219 -3.3522 1.2470 O 0 0 0 0 0 0 0.9665 -3.1231 -1.1141 N 0 0 1 0 0 0 2.0744 -2.8505 -2.0310 C 0 0 0 0 0 0 1.5619 -2.7660 -3.4767 C 0 0 0 0 0 0 2.6686 -2.4674 -4.4737 C 0 0 0 0 0 0 3.1405 -3.4071 -5.3160 C 0 0 0 0 0 0 4.2141 -3.1556 -6.3602 C 0 0 0 0 0 0 4.4469 -1.6563 -6.6101 C 0 0 0 0 0 0 4.4947 -0.8778 -5.2898 C 0 0 0 0 0 0 3.1831 -1.0317 -4.4990 C 0 0 0 0 0 0 -4.8085 -1.5663 0.9111 H 0 0 0 0 0 0 -5.8609 -0.1565 0.9258 H 0 0 0 0 0 0 -5.5785 -1.0545 -0.5856 H 0 0 0 0 0 0 -6.3245 1.1465 -0.9822 H 0 0 0 0 0 0 -6.4851 3.2358 -2.2577 H 0 0 0 0 0 0 -4.4548 4.6062 -2.6922 H 0 0 0 0 0 0 -2.2672 3.8866 -1.8514 H 0 0 0 0 0 0 -1.9343 0.7362 0.1981 H 0 0 0 0 0 0 -0.3973 -0.7926 -0.4913 H 0 0 0 0 0 0 3.1492 -1.1644 1.9037 H 0 0 0 0 0 0 3.3182 1.3298 2.0503 H 0 0 0 0 0 0 0.5781 -4.0551 -1.2490 H 0 0 0 0 0 0 2.5577 -1.9176 -1.7403 H 0 0 0 0 0 0 2.8247 -3.6369 -1.9298 H 0 0 0 0 0 0 1.0790 -3.7057 -3.7485 H 0 0 0 0 0 0 0.7978 -1.9924 -3.5664 H 0 0 0 0 0 0 2.7580 -4.4166 -5.2660 H 0 0 0 0 0 0 5.1351 -3.6293 -6.0185 H 0 0 0 0 0 0 3.9324 -3.6468 -7.2922 H 0 0 0 0 0 0 5.3698 -1.5101 -7.1728 H 0 0 0 0 0 0 3.6422 -1.2597 -7.2310 H 0 0 0 0 0 0 5.3276 -1.2447 -4.6882 H 0 0 0 0 0 0 4.6939 0.1778 -5.4782 H 0 0 0 0 0 0 2.4076 -0.4068 -4.9439 H 0 0 0 0 0 0 3.3337 -0.6627 -3.4849 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 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 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 19 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03024611 > -4.04217 > 6.14953e-05 > 1 > 22_R_19_23_42 > 22_R_19_23_42 > ZINC03024611-973 $$$$ ZINC03024970 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -11.3948 0.8124 -2.6793 C 0 0 0 0 0 0 -9.9115 1.1209 -2.6964 C 0 0 0 0 0 0 -9.1794 1.0189 -3.8945 C 0 0 0 0 0 0 -7.8009 1.3021 -3.9080 C 0 0 0 0 0 0 -7.1350 1.6911 -2.7193 C 0 0 0 0 0 0 -7.8733 1.7929 -1.5189 C 0 0 0 0 0 0 -9.2591 1.5055 -1.5089 C 0 0 0 0 0 0 -7.1278 2.1885 -0.3802 N 0 0 0 0 0 0 -7.5106 2.4423 0.8816 C 0 0 0 0 0 0 -8.6505 2.3106 1.3193 O 0 0 0 0 0 0 -6.3866 2.8983 1.7646 C 0 0 0 0 0 0 -5.4880 3.8851 1.2954 C 0 0 0 0 0 0 -4.4186 4.3135 2.1023 C 0 0 0 0 0 0 -4.2495 3.7918 3.3987 C 0 0 0 0 0 0 -5.1539 2.8248 3.8808 C 0 0 0 0 0 0 -6.2167 2.3750 3.0703 C 0 0 0 0 0 0 -7.0426 1.4188 3.5558 F 0 0 0 0 0 0 -3.2637 5.5232 1.4545 S 0 0 0 0 0 0 -2.3416 5.9148 2.5300 O 0 0 0 0 0 0 -4.0429 6.5493 0.7466 O 0 0 0 0 0 0 -2.3776 4.6088 0.2488 N 0 0 2 0 0 0 -2.9991 4.5473 -1.0978 C 0 0 0 0 0 0 -1.9995 4.1556 -2.1924 C 0 0 0 0 0 0 -1.3244 2.8311 -1.8526 C 0 0 0 0 0 0 -0.6100 2.9909 -0.5125 C 0 0 0 0 0 0 -1.5665 3.4070 0.6274 C 0 0 1 0 0 0 -2.2603 2.5837 0.8042 H 0 0 0 0 0 0 -0.7343 3.6031 1.9070 C 0 0 0 0 0 0 -5.7857 1.9861 -2.6512 O 0 0 0 0 0 0 -5.0125 1.8523 -3.8354 C 0 0 0 0 0 0 -11.5598 -0.2261 -2.3914 H 0 0 0 0 0 0 -11.9149 1.4523 -1.9656 H 0 0 0 0 0 0 -11.8416 0.9728 -3.6609 H 0 0 0 0 0 0 -9.6720 0.7222 -4.8095 H 0 0 0 0 0 0 -7.2785 1.2131 -4.8476 H 0 0 0 0 0 0 -9.8413 1.5713 -0.6024 H 0 0 0 0 0 0 -6.1475 2.3127 -0.5752 H 0 0 0 0 0 0 -5.6129 4.3326 0.3202 H 0 0 0 0 0 0 -3.4323 4.1366 4.0157 H 0 0 0 0 0 0 -5.0335 2.4173 4.8740 H 0 0 0 0 0 0 -3.8253 3.8373 -1.0814 H 0 0 0 0 0 0 -3.4234 5.5177 -1.3572 H 0 0 0 0 0 0 -1.2498 4.9410 -2.3023 H 0 0 0 0 0 0 -2.5103 4.0829 -3.1530 H 0 0 0 0 0 0 -0.6111 2.5589 -2.6311 H 0 0 0 0 0 0 -2.0611 2.0289 -1.7974 H 0 0 0 0 0 0 -0.1124 2.0543 -0.2573 H 0 0 0 0 0 0 0.1815 3.7356 -0.6141 H 0 0 0 0 0 0 -0.1349 4.5133 1.8576 H 0 0 0 0 0 0 -1.3561 3.6521 2.7990 H 0 0 0 0 0 0 -0.0491 2.7695 2.0630 H 0 0 0 0 0 0 -5.0426 0.8316 -4.2192 H 0 0 0 0 0 0 -5.3497 2.5412 -4.6110 H 0 0 0 0 0 0 -3.9718 2.0881 -3.6154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03024970 > 26_R_21_25_28_27 > 4.09588 > 6.17716e-05 > 1 > 21_R_18_26_22 > 26_R_21_25_28_27 > 21_R_18_26_22 > 26_R_21_25_28_27 > ZINC03024970-974 $$$$ ZINC03027515 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.4594 2.1067 -2.9954 C 0 0 0 0 0 0 0.3549 3.0852 -1.8158 C 0 0 0 0 0 0 0.5278 2.4129 -0.4411 C 0 0 1 0 0 0 1.5199 1.9552 -0.4145 H 0 0 0 0 0 0 0.4432 3.4353 0.7023 C 0 0 0 0 0 0 -0.4805 1.3733 -0.2617 N 0 0 0 0 0 0 -0.3083 0.2370 0.4260 C 0 0 0 0 0 0 0.7376 -0.0600 0.9975 O 0 0 0 0 0 0 -1.4752 -0.7056 0.4045 C 0 0 0 0 0 0 -2.8011 -0.2244 0.4901 C 0 0 0 0 0 0 -3.8812 -1.1279 0.4987 C 0 0 0 0 0 0 -3.6476 -2.5168 0.4307 C 0 0 0 0 0 0 -2.3221 -3.0146 0.3374 C 0 0 0 0 0 0 -1.2450 -2.0965 0.3435 C 0 0 0 0 0 0 -2.0888 -4.4156 0.3001 N 0 0 0 0 0 0 -1.1810 -5.0751 -0.4332 C 0 0 0 0 0 0 -0.3832 -4.5249 -1.1884 O 0 0 0 0 0 0 -1.1992 -6.6001 -0.3231 C 0 0 0 0 0 0 -1.1660 -7.2820 -1.6996 C 0 0 0 0 0 0 -5.0853 -3.6057 0.3924 S 0 0 0 0 0 0 -4.7089 -4.9030 0.9837 O 0 0 0 0 0 0 -6.2388 -2.8626 0.9256 O 0 0 0 0 0 0 -5.3483 -3.8470 -1.3630 C 0 0 0 0 0 0 -6.1480 -2.9344 -2.0786 C 0 0 0 0 0 0 -6.3238 -3.0996 -3.4669 C 0 0 0 0 0 0 -5.6953 -4.1713 -4.1368 C 0 0 0 0 0 0 -4.8959 -5.0824 -3.4140 C 0 0 0 0 0 0 -4.7211 -4.9208 -2.0256 C 0 0 0 0 0 0 -5.8848 -4.3496 -5.6291 C 0 0 0 0 0 0 1.4116 1.5751 -2.9803 H 0 0 0 0 0 0 -0.3365 1.3620 -2.9788 H 0 0 0 0 0 0 0.3923 2.6365 -3.9458 H 0 0 0 0 0 0 -0.6028 3.6056 -1.8615 H 0 0 0 0 0 0 1.1195 3.8547 -1.9334 H 0 0 0 0 0 0 1.2044 4.2085 0.5929 H 0 0 0 0 0 0 -0.5291 3.9275 0.7330 H 0 0 0 0 0 0 0.6064 2.9566 1.6690 H 0 0 0 0 0 0 -1.3553 1.4830 -0.7471 H 0 0 0 0 0 0 -2.9977 0.8354 0.5696 H 0 0 0 0 0 0 -4.8946 -0.7590 0.5683 H 0 0 0 0 0 0 -0.2238 -2.4526 0.3025 H 0 0 0 0 0 0 -2.7828 -4.9842 0.7785 H 0 0 0 0 0 0 -0.3329 -6.9082 0.2628 H 0 0 0 0 0 0 -2.0826 -6.9277 0.2266 H 0 0 0 0 0 0 -2.0157 -6.9801 -2.3126 H 0 0 0 0 0 0 -0.2559 -7.0263 -2.2443 H 0 0 0 0 0 0 -1.1956 -8.3667 -1.5973 H 0 0 0 0 0 0 -6.6262 -2.1169 -1.5581 H 0 0 0 0 0 0 -6.9427 -2.4020 -4.0134 H 0 0 0 0 0 0 -4.4145 -5.9075 -3.9201 H 0 0 0 0 0 0 -4.1120 -5.6169 -1.4687 H 0 0 0 0 0 0 -6.7299 -5.0100 -5.8250 H 0 0 0 0 0 0 -6.0762 -3.3933 -6.1169 H 0 0 0 0 0 0 -4.9954 -4.7858 -6.0850 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03027515 > 3_R_6_2_5_4 > 11.3955 > 8.27456e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03027515-975 $$$$ ZINC03030285 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7476 0.6213 -9.1225 C 0 0 0 0 0 0 -1.4781 1.5003 -7.9187 C 0 0 0 0 0 0 -2.4646 1.6610 -6.9247 C 0 0 0 0 0 0 -2.2152 2.4815 -5.8078 C 0 0 0 0 0 0 -0.9775 3.1474 -5.6769 C 0 0 0 0 0 0 0.0058 2.9901 -6.6757 C 0 0 0 0 0 0 -0.2435 2.1691 -7.7926 C 0 0 0 0 0 0 -0.7068 4.0240 -4.4686 C 0 0 0 0 0 0 -0.9382 3.2981 -3.2313 N 0 0 0 0 0 0 -0.8757 3.8449 -2.0129 C 0 0 0 0 0 0 -0.6139 5.0358 -1.8537 O 0 0 0 0 0 0 -1.1481 2.8929 -0.9396 C 0 0 0 0 0 0 -1.4230 3.3761 0.2863 C 0 0 0 0 0 0 -1.7318 2.4805 1.4689 C 0 0 0 0 0 0 -1.7128 1.0314 1.2089 N 0 0 1 0 0 0 -0.8307 0.5928 0.1158 C 0 0 0 0 0 0 -1.1106 1.3846 -1.1763 C 0 0 0 0 0 0 -2.0088 -0.0426 2.5320 S 0 0 0 0 0 0 -3.0552 0.5717 3.3624 O 0 0 0 0 0 0 -2.1824 -1.3905 1.9706 O 0 0 0 0 0 0 -0.4594 0.0050 3.4321 C 0 0 0 0 0 0 0.5858 -0.8640 3.0641 C 0 0 0 0 0 0 1.8088 -0.8205 3.7631 C 0 0 0 0 0 0 1.9822 0.0900 4.8278 C 0 0 0 0 0 0 0.9275 0.9527 5.1965 C 0 0 0 0 0 0 -0.2961 0.9102 4.4986 C 0 0 0 0 0 0 3.2949 0.1326 5.5826 C 0 0 0 0 0 0 -2.1948 1.2091 -9.9243 H 0 0 0 0 0 0 -0.8242 0.1772 -9.4955 H 0 0 0 0 0 0 -2.4309 -0.1894 -8.8681 H 0 0 0 0 0 0 -3.4174 1.1592 -7.0164 H 0 0 0 0 0 0 -2.9815 2.6041 -5.0557 H 0 0 0 0 0 0 0.9567 3.4962 -6.5908 H 0 0 0 0 0 0 0.5168 2.0567 -8.5522 H 0 0 0 0 0 0 -1.3596 4.8979 -4.5133 H 0 0 0 0 0 0 0.3199 4.3937 -4.4847 H 0 0 0 0 0 0 -1.1658 2.3202 -3.3100 H 0 0 0 0 0 0 -1.4469 4.4423 0.4711 H 0 0 0 0 0 0 -1.0120 2.7071 2.2557 H 0 0 0 0 0 0 -2.7139 2.7504 1.8606 H 0 0 0 0 0 0 -0.9741 -0.4727 -0.0699 H 0 0 0 0 0 0 0.2070 0.7224 0.4263 H 0 0 0 0 0 0 -0.3403 1.1283 -1.9049 H 0 0 0 0 0 0 -2.0690 1.0788 -1.5984 H 0 0 0 0 0 0 0.4387 -1.5592 2.2504 H 0 0 0 0 0 0 2.6087 -1.4904 3.4812 H 0 0 0 0 0 0 1.0500 1.6464 6.0163 H 0 0 0 0 0 0 -1.1114 1.5633 4.7745 H 0 0 0 0 0 0 3.2657 -0.5563 6.4272 H 0 0 0 0 0 0 4.1265 -0.1510 4.9368 H 0 0 0 0 0 0 3.4935 1.1348 5.9640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 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 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03030285 > -20.0232 > 8.26878e-05 > 1 > 15_R_18_14_16 > 15_R_18_14_16 > ZINC03030285-976 $$$$ ZINC03030289 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.0006 4.4626 2.1764 C 0 0 0 0 0 0 0.0285 2.9362 2.0803 C 0 0 0 0 0 0 1.0189 2.5668 1.1322 O 0 0 0 0 0 0 1.2220 1.2271 0.8840 C 0 0 0 0 0 0 2.2122 0.8974 -0.0610 C 0 0 0 0 0 0 2.4923 -0.4447 -0.3807 C 0 0 0 0 0 0 1.7814 -1.4899 0.2535 C 0 0 0 0 0 0 0.7807 -1.1638 1.1921 C 0 0 0 0 0 0 0.5034 0.1796 1.5100 C 0 0 0 0 0 0 1.9899 -2.8684 -0.0164 N 0 0 0 0 0 0 3.0362 -3.4867 -0.5918 C 0 0 0 0 0 0 4.0412 -2.9124 -1.0050 O 0 0 0 0 0 0 2.8467 -4.9304 -0.6180 C 0 0 0 0 0 0 3.9322 -5.7170 -0.4850 C 0 0 0 0 0 0 3.8324 -7.2267 -0.4055 C 0 0 0 0 0 0 2.4609 -7.7459 -0.2698 N 0 0 2 0 0 0 1.4872 -7.0448 -1.1231 C 0 0 0 0 0 0 1.4531 -5.5329 -0.8061 C 0 0 0 0 0 0 1.9425 -8.3660 1.2697 S 0 0 0 0 0 0 0.6322 -9.0002 1.0619 O 0 0 0 0 0 0 3.0654 -9.1259 1.8374 O 0 0 0 0 0 0 1.7077 -6.8814 2.2531 C 0 0 0 0 0 0 2.8285 -6.1594 2.7066 C 0 0 0 0 0 0 2.6469 -4.9457 3.3988 C 0 0 0 0 0 0 1.3452 -4.4629 3.6500 C 0 0 0 0 0 0 0.2238 -5.2064 3.2227 C 0 0 0 0 0 0 0.4047 -6.4185 2.5259 C 0 0 0 0 0 0 1.1607 -3.1549 4.3917 C 0 0 0 0 0 0 -0.2380 4.9093 1.2111 H 0 0 0 0 0 0 -0.7477 4.7961 2.8953 H 0 0 0 0 0 0 0.9686 4.8505 2.4943 H 0 0 0 0 0 0 -0.9515 2.5705 1.7698 H 0 0 0 0 0 0 0.2599 2.5115 3.0583 H 0 0 0 0 0 0 2.7641 1.6869 -0.5496 H 0 0 0 0 0 0 3.2535 -0.6434 -1.1200 H 0 0 0 0 0 0 0.2180 -1.9431 1.6847 H 0 0 0 0 0 0 -0.2673 0.3810 2.2375 H 0 0 0 0 0 0 1.2896 -3.4935 0.3467 H 0 0 0 0 0 0 4.9214 -5.2885 -0.3862 H 0 0 0 0 0 0 4.2748 -7.6444 -1.3103 H 0 0 0 0 0 0 4.4498 -7.5834 0.4194 H 0 0 0 0 0 0 1.7755 -7.1951 -2.1645 H 0 0 0 0 0 0 0.4981 -7.4922 -1.0138 H 0 0 0 0 0 0 0.8583 -5.3525 0.0865 H 0 0 0 0 0 0 0.9455 -5.0134 -1.6207 H 0 0 0 0 0 0 3.8207 -6.5346 2.5041 H 0 0 0 0 0 0 3.5102 -4.3882 3.7346 H 0 0 0 0 0 0 -0.7778 -4.8541 3.4255 H 0 0 0 0 0 0 -0.4473 -6.9878 2.1825 H 0 0 0 0 0 0 1.4065 -3.2826 5.4464 H 0 0 0 0 0 0 1.8141 -2.3852 3.9788 H 0 0 0 0 0 0 0.1330 -2.7974 4.3224 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03030289 > -5.2317 > 6.927e-05 > 1 > 16_S_19_15_17 > 16_S_19_15_17 > ZINC03030289-977 $$$$ ZINC03030308 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.5421 4.2121 3.4734 C 0 0 0 0 0 0 2.6794 3.3327 2.5925 C 0 0 0 0 0 0 3.2520 2.2326 1.9193 C 0 0 0 0 0 0 2.4520 1.4141 1.0968 C 0 0 0 0 0 0 1.0795 1.6981 0.9519 C 0 0 0 0 0 0 0.5071 2.8046 1.6087 C 0 0 0 0 0 0 1.3067 3.6191 2.4345 C 0 0 0 0 0 0 0.0478 0.6286 -0.0550 S 0 0 0 0 0 0 -0.9098 1.4658 -0.7922 O 0 0 0 0 0 0 0.9128 -0.3262 -0.7643 O 0 0 0 0 0 0 -0.8553 -0.2751 1.1202 N 0 0 1 0 0 0 -0.1776 -1.3226 1.8997 C 0 0 0 0 0 0 0.3694 -0.7690 3.2335 C 0 0 0 0 0 0 -0.6340 0.1256 3.9655 C 0 0 0 0 0 0 -1.7044 0.6261 3.3165 C 0 0 0 0 0 0 -1.9548 0.3860 1.8417 C 0 0 0 0 0 0 -0.4529 0.4857 5.3704 C 0 0 0 0 0 0 -1.2603 1.1240 6.0437 O 0 0 0 0 0 0 0.7090 0.0576 5.8818 N 0 0 0 0 0 0 1.2505 0.4375 7.1801 C 0 0 0 0 0 0 1.9670 1.7770 7.1363 C 0 0 0 0 0 0 3.3727 1.8236 7.0409 C 0 0 0 0 0 0 4.0426 3.0617 6.9865 C 0 0 0 0 0 0 3.3112 4.2750 7.0180 C 0 0 0 0 0 0 1.9068 4.2183 7.1110 C 0 0 0 0 0 0 1.2366 2.9818 7.1709 C 0 0 0 0 0 0 3.8815 5.5270 6.9511 O 0 0 0 0 0 0 5.2957 5.6158 6.8621 C 0 0 0 0 0 0 4.1309 4.8972 2.8635 H 0 0 0 0 0 0 2.9335 4.8030 4.1587 H 0 0 0 0 0 0 4.2252 3.6070 4.0695 H 0 0 0 0 0 0 4.3046 2.0143 2.0294 H 0 0 0 0 0 0 2.8806 0.5673 0.5806 H 0 0 0 0 0 0 -0.5430 3.0182 1.4782 H 0 0 0 0 0 0 0.8623 4.4633 2.9426 H 0 0 0 0 0 0 -0.8983 -2.1166 2.1001 H 0 0 0 0 0 0 0.6187 -1.7777 1.3090 H 0 0 0 0 0 0 1.2816 -0.1981 3.0635 H 0 0 0 0 0 0 0.6414 -1.6187 3.8609 H 0 0 0 0 0 0 -2.4250 1.2512 3.8279 H 0 0 0 0 0 0 -2.1983 1.3352 1.3641 H 0 0 0 0 0 0 -2.8491 -0.2304 1.7468 H 0 0 0 0 0 0 1.3211 -0.4469 5.2631 H 0 0 0 0 0 0 0.4538 0.4796 7.9260 H 0 0 0 0 0 0 1.9376 -0.3394 7.5162 H 0 0 0 0 0 0 3.9466 0.9092 7.0091 H 0 0 0 0 0 0 5.1191 3.0534 6.9151 H 0 0 0 0 0 0 1.3369 5.1357 7.1340 H 0 0 0 0 0 0 0.1578 2.9619 7.2379 H 0 0 0 0 0 0 5.7788 5.1699 7.7325 H 0 0 0 0 0 0 5.6685 5.1374 5.9555 H 0 0 0 0 0 0 5.5883 6.6651 6.8247 H 0 0 0 0 0 0 1 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 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03030308 > -19.7242 > 0.000116828 > 1 > 11_S_8_16_12 > 11_S_8_16_12 > ZINC03030308-978 $$$$ ZINC03031348 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.0398 -3.1314 -0.0959 C 0 0 0 0 0 0 2.4935 -2.9833 0.3584 C 0 0 0 0 0 0 2.7092 -1.6181 0.6758 O 0 0 0 0 0 0 3.9907 -1.2013 0.9736 C 0 0 0 0 0 0 5.0687 -2.0838 1.2305 C 0 0 0 0 0 0 6.3394 -1.5781 1.5683 C 0 0 0 0 0 0 6.5487 -0.1894 1.6598 C 0 0 0 0 0 0 5.4866 0.6980 1.4065 C 0 0 0 0 0 0 4.2167 0.1939 1.0534 C 0 0 0 0 0 0 3.1443 1.0871 0.7970 N 0 0 0 0 0 0 2.5961 1.8261 1.9375 C 0 0 0 0 0 0 2.6475 1.2125 -0.4593 C 0 0 0 0 0 0 3.2688 0.8960 -1.4747 O 0 0 0 0 0 0 1.2518 1.7443 -0.5910 C 0 0 0 0 0 0 0.1719 0.9748 -0.1036 C 0 0 0 0 0 0 -1.1465 1.4376 -0.2564 C 0 0 0 0 0 0 -1.4055 2.6675 -0.8913 C 0 0 0 0 0 0 -0.3290 3.4360 -1.3800 C 0 0 0 0 0 0 0.9967 2.9770 -1.2341 C 0 0 0 0 0 0 2.0130 3.7446 -1.6927 F 0 0 0 0 0 0 -2.4897 0.4508 0.3972 S 0 0 0 0 0 0 -3.7636 1.1182 0.0943 O 0 0 0 0 0 0 -2.2641 -0.9574 0.0466 O 0 0 0 0 0 0 -2.2415 0.5759 2.0893 N 0 0 1 0 0 0 -2.5165 1.8484 2.7609 C 0 0 0 0 0 0 -1.3661 2.1493 3.7417 C 0 0 0 0 0 0 -1.3549 3.6087 4.2248 C 0 0 0 0 0 0 -2.2245 3.9050 5.4598 C 0 0 0 0 0 0 -3.5900 3.1979 5.5257 C 0 0 0 0 0 0 -4.3225 3.0518 4.1817 C 0 0 0 0 0 0 -3.9113 1.7859 3.4108 C 0 0 0 0 0 0 0.8132 -4.1658 -0.3538 H 0 0 0 0 0 0 0.3485 -2.8222 0.6885 H 0 0 0 0 0 0 0.8412 -2.5167 -0.9743 H 0 0 0 0 0 0 3.1647 -3.3026 -0.4407 H 0 0 0 0 0 0 2.6747 -3.6107 1.2322 H 0 0 0 0 0 0 4.9428 -3.1543 1.1829 H 0 0 0 0 0 0 7.1554 -2.2594 1.7614 H 0 0 0 0 0 0 7.5245 0.1952 1.9195 H 0 0 0 0 0 0 5.6519 1.7638 1.4681 H 0 0 0 0 0 0 1.6906 1.3399 2.2995 H 0 0 0 0 0 0 3.3030 1.8565 2.7672 H 0 0 0 0 0 0 2.3607 2.8581 1.6734 H 0 0 0 0 0 0 0.3445 0.0217 0.3778 H 0 0 0 0 0 0 -2.4236 3.0127 -1.0002 H 0 0 0 0 0 0 -0.5150 4.3808 -1.8695 H 0 0 0 0 0 0 -2.6916 -0.2153 2.5458 H 0 0 0 0 0 0 -2.5300 2.6332 2.0023 H 0 0 0 0 0 0 -1.3727 1.4592 4.5866 H 0 0 0 0 0 0 -0.4241 1.9725 3.2221 H 0 0 0 0 0 0 -1.6468 4.2662 3.4049 H 0 0 0 0 0 0 -0.3294 3.8934 4.4637 H 0 0 0 0 0 0 -2.3788 4.9838 5.5133 H 0 0 0 0 0 0 -1.6662 3.6491 6.3615 H 0 0 0 0 0 0 -4.2234 3.7569 6.2162 H 0 0 0 0 0 0 -3.4717 2.2149 5.9837 H 0 0 0 0 0 0 -4.2039 3.9451 3.5670 H 0 0 0 0 0 0 -5.3909 2.9764 4.3884 H 0 0 0 0 0 0 -4.6505 1.6159 2.6258 H 0 0 0 0 0 0 -3.9824 0.9215 4.0723 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03031348 > 27.806 > 0.000100232 > 1 > 24_R_21_25_47 > 24_R_21_25_47 > ZINC03031348-979 $$$$ ZINC03031796 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.2189 8.4121 -0.0243 C 0 0 0 0 0 0 -2.7270 8.2559 0.1836 C 0 0 0 0 0 0 -2.9415 7.0900 0.9639 O 0 0 0 0 0 0 -4.1973 6.5258 0.9158 C 0 0 0 0 0 0 -5.3754 7.3022 0.8087 C 0 0 0 0 0 0 -6.6406 6.6840 0.8165 C 0 0 0 0 0 0 -6.7431 5.2861 0.9410 C 0 0 0 0 0 0 -5.5785 4.5039 1.0509 C 0 0 0 0 0 0 -4.3066 5.1168 1.0250 C 0 0 0 0 0 0 -3.1394 4.3092 1.1331 N 0 0 0 0 0 0 -2.9918 3.5326 2.3687 C 0 0 0 0 0 0 -2.2268 4.2805 0.1243 C 0 0 0 0 0 0 -2.3668 4.8684 -0.9515 O 0 0 0 0 0 0 -0.9383 3.5457 0.3395 C 0 0 0 0 0 0 0.2557 4.2935 0.3920 C 0 0 0 0 0 0 1.4964 3.6409 0.4947 C 0 0 0 0 0 0 1.5580 2.2364 0.5780 C 0 0 0 0 0 0 0.3649 1.4850 0.5387 C 0 0 0 0 0 0 -0.8806 2.1340 0.4068 C 0 0 0 0 0 0 -2.0078 1.3883 0.3275 F 0 0 0 0 0 0 2.9982 4.6195 0.4944 S 0 0 0 0 0 0 2.7528 5.8601 1.2430 O 0 0 0 0 0 0 4.1240 3.7367 0.8279 O 0 0 0 0 0 0 3.1812 5.0434 -1.1622 N 0 0 2 0 0 0 2.2738 5.9978 -1.8043 C 0 0 0 0 0 0 1.3636 5.2820 -2.8218 C 0 0 0 0 0 0 0.4286 6.2815 -3.5201 C 0 0 0 0 0 0 1.2231 7.4169 -4.1874 C 0 0 0 0 0 0 2.1493 8.1198 -3.1803 C 0 0 0 0 0 0 3.0823 7.1175 -2.4806 C 0 0 0 0 0 0 -0.6996 8.5085 0.9294 H 0 0 0 0 0 0 -0.8090 7.5453 -0.5424 H 0 0 0 0 0 0 -0.9949 9.2960 -0.6212 H 0 0 0 0 0 0 -3.2219 8.1720 -0.7859 H 0 0 0 0 0 0 -3.1280 9.1312 0.6958 H 0 0 0 0 0 0 -5.3244 8.3779 0.7377 H 0 0 0 0 0 0 -7.5343 7.2856 0.7361 H 0 0 0 0 0 0 -7.7149 4.8137 0.9516 H 0 0 0 0 0 0 -5.6638 3.4306 1.1405 H 0 0 0 0 0 0 -1.9874 3.6165 2.7853 H 0 0 0 0 0 0 -3.6775 3.8904 3.1379 H 0 0 0 0 0 0 -3.2166 2.4806 2.1953 H 0 0 0 0 0 0 0.2233 5.3718 0.3317 H 0 0 0 0 0 0 2.5163 1.7444 0.6644 H 0 0 0 0 0 0 0.4021 0.4066 0.5918 H 0 0 0 0 0 0 3.4620 4.2492 -1.7327 H 0 0 0 0 0 0 1.6543 6.4642 -1.0372 H 0 0 0 0 0 0 1.9694 4.7735 -3.5731 H 0 0 0 0 0 0 0.7650 4.5118 -2.3356 H 0 0 0 0 0 0 -0.2707 6.6970 -2.7931 H 0 0 0 0 0 0 -0.1792 5.7645 -4.2635 H 0 0 0 0 0 0 0.5370 8.1403 -4.6298 H 0 0 0 0 0 0 1.8163 7.0141 -5.0097 H 0 0 0 0 0 0 1.5487 8.6399 -2.4326 H 0 0 0 0 0 0 2.7392 8.8847 -3.6865 H 0 0 0 0 0 0 3.6906 7.6376 -1.7388 H 0 0 0 0 0 0 3.7765 6.6944 -3.2080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 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 43 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 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 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03031796 > 20.0007 > 5.14097e-05 > 1 > 24_S_21_25_46 > 24_S_21_25_46 > ZINC03031796-980 $$$$ ZINC03038886 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.5429 -4.8898 -1.0268 C 0 0 0 0 0 0 4.0096 -4.5000 0.3411 C 0 0 0 0 0 0 3.9409 -5.4867 1.3477 C 0 0 0 0 0 0 3.4462 -5.1708 2.6255 C 0 0 0 0 0 0 3.0129 -3.8632 2.9038 C 0 0 0 0 0 0 3.0802 -2.8733 1.9064 C 0 0 0 0 0 0 3.5866 -3.1741 0.6187 C 0 0 0 0 0 0 3.6446 -2.0966 -0.4717 C 0 0 0 0 0 0 3.5961 -0.6950 -0.0031 N 0 0 0 0 0 0 2.3401 0.0193 -0.0635 C 0 0 0 0 0 0 1.1127 -0.6908 -0.1307 C 0 0 0 0 0 0 -0.1271 -0.0227 -0.2299 C 0 0 0 0 0 0 -0.1496 1.3881 -0.2828 C 0 0 0 0 0 0 1.0517 2.1133 -0.1982 C 0 0 0 0 0 0 2.2794 1.4375 -0.0775 C 0 0 0 0 0 0 3.7417 2.3871 0.0825 S 0 0 0 0 0 0 4.7313 1.2568 1.0771 C 0 0 0 0 0 0 4.7388 -0.1665 0.5200 C 0 0 0 0 0 0 5.8025 -0.7857 0.5735 O 0 0 0 0 0 0 -1.3952 -0.8221 -0.3238 C 0 0 0 0 0 0 -1.4091 -1.9343 -0.8458 O 0 0 0 0 0 0 -2.4683 -0.2690 0.2465 N 0 0 0 0 0 0 -3.7925 -0.8642 0.3023 C 0 0 0 0 0 0 -4.8348 0.2551 0.2174 C 0 0 1 0 0 0 -4.7835 0.7464 -0.7567 H 0 0 0 0 0 0 -6.2703 -0.1850 0.5011 C 0 0 0 0 0 0 -6.9106 1.0424 1.1388 C 0 0 0 0 0 0 -5.7532 2.0272 1.3184 C 0 0 0 0 0 0 -4.5872 1.2228 1.2260 O 0 0 0 0 0 0 5.5085 -4.4160 -1.2061 H 0 0 0 0 0 0 4.6808 -5.9682 -1.1072 H 0 0 0 0 0 0 3.8517 -4.5868 -1.8134 H 0 0 0 0 0 0 4.2676 -6.4963 1.1449 H 0 0 0 0 0 0 3.3965 -5.9323 3.3900 H 0 0 0 0 0 0 2.6272 -3.6192 3.8828 H 0 0 0 0 0 0 2.7318 -1.8809 2.1488 H 0 0 0 0 0 0 2.8694 -2.2951 -1.2109 H 0 0 0 0 0 0 4.5675 -2.2280 -1.0389 H 0 0 0 0 0 0 1.0907 -1.7711 -0.0938 H 0 0 0 0 0 0 -1.0817 1.9241 -0.3895 H 0 0 0 0 0 0 1.0326 3.1934 -0.2215 H 0 0 0 0 0 0 4.3338 1.2290 2.0914 H 0 0 0 0 0 0 5.7516 1.6359 1.1391 H 0 0 0 0 0 0 -2.3717 0.6285 0.6971 H 0 0 0 0 0 0 -3.9449 -1.5809 -0.5071 H 0 0 0 0 0 0 -3.8856 -1.4116 1.2410 H 0 0 0 0 0 0 -6.7855 -0.5108 -0.4031 H 0 0 0 0 0 0 -6.2858 -1.0133 1.2107 H 0 0 0 0 0 0 -7.6986 1.4689 0.5172 H 0 0 0 0 0 0 -7.3498 0.7814 2.1025 H 0 0 0 0 0 0 -5.7463 2.7647 0.5140 H 0 0 0 0 0 0 -5.7972 2.5609 2.2684 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03038886 > 24_R_29_23_26_25 > 19.2629 > 0.000119487 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03038886-981 $$$$ ZINC03042258 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.9491 1.4862 -2.7168 C 0 0 0 0 0 0 3.6734 2.3139 -2.6469 C 0 0 0 0 0 0 3.5952 3.3546 -3.2938 O 0 0 0 0 0 0 2.6955 1.8163 -1.8712 N 0 0 0 0 0 0 1.3921 2.3367 -1.6057 C 0 0 0 0 0 0 1.1493 3.7326 -1.6476 C 0 0 0 0 0 0 -0.1223 4.2558 -1.3587 C 0 0 0 0 0 0 -1.1711 3.3921 -1.0087 C 0 0 0 0 0 0 -0.9443 2.0061 -0.9465 C 0 0 0 0 0 0 0.3281 1.4535 -1.2442 C 0 0 0 0 0 0 0.5263 -0.0350 -1.1508 C 0 0 0 0 0 0 1.6093 -0.5330 -0.8126 O 0 0 0 0 0 0 -0.6489 -0.9928 -1.5008 C 0 0 0 0 0 0 -1.5722 -0.6826 -2.2550 O 0 0 0 0 0 0 -0.4898 -2.1829 -0.8944 N 0 0 0 0 0 0 -1.3148 -3.3381 -0.9227 C 0 0 0 0 0 0 -2.6581 -3.3325 -1.3691 C 0 0 0 0 0 0 -3.4184 -4.5184 -1.3541 C 0 0 0 0 0 0 -2.8501 -5.7296 -0.8977 C 0 0 0 0 0 0 -1.5196 -5.7266 -0.4290 C 0 0 0 0 0 0 -0.7578 -4.5422 -0.4434 C 0 0 0 0 0 0 -3.6504 -6.9999 -0.8619 C 0 0 0 0 0 0 -3.4500 -7.8534 -0.0005 O 0 0 0 0 0 0 -4.5312 -7.1504 -1.8593 N 0 0 0 0 0 0 -5.3921 -8.3104 -2.0540 C 0 0 0 0 0 0 -5.7014 -8.4821 -3.5537 C 0 0 0 0 0 0 -6.6590 -9.6596 -3.7988 C 0 0 0 0 0 0 -7.9551 -9.5027 -2.9880 C 0 0 0 0 0 0 -7.6528 -9.3347 -1.4905 C 0 0 0 0 0 0 -6.6942 -8.1592 -1.2411 C 0 0 0 0 0 0 4.7426 0.4989 -3.1296 H 0 0 0 0 0 0 5.6841 1.9754 -3.3568 H 0 0 0 0 0 0 5.3856 1.3709 -1.7248 H 0 0 0 0 0 0 2.8780 0.9040 -1.4729 H 0 0 0 0 0 0 1.9364 4.4297 -1.8950 H 0 0 0 0 0 0 -0.2882 5.3225 -1.4028 H 0 0 0 0 0 0 -2.1495 3.7929 -0.7844 H 0 0 0 0 0 0 -1.7739 1.3737 -0.6638 H 0 0 0 0 0 0 0.3880 -2.2564 -0.3973 H 0 0 0 0 0 0 -3.1344 -2.4284 -1.7176 H 0 0 0 0 0 0 -4.4465 -4.4815 -1.6831 H 0 0 0 0 0 0 -1.0815 -6.6424 -0.0563 H 0 0 0 0 0 0 0.2601 -4.5735 -0.0825 H 0 0 0 0 0 0 -4.5735 -6.4115 -2.5419 H 0 0 0 0 0 0 -4.8669 -9.2051 -1.7106 H 0 0 0 0 0 0 -6.1486 -7.5698 -3.9511 H 0 0 0 0 0 0 -4.7771 -8.6433 -4.1106 H 0 0 0 0 0 0 -6.1668 -10.5938 -3.5244 H 0 0 0 0 0 0 -6.8917 -9.7355 -4.8616 H 0 0 0 0 0 0 -8.5984 -10.3700 -3.1425 H 0 0 0 0 0 0 -8.5134 -8.6379 -3.3496 H 0 0 0 0 0 0 -7.2110 -10.2529 -1.1007 H 0 0 0 0 0 0 -8.5803 -9.1817 -0.9375 H 0 0 0 0 0 0 -6.4645 -8.0983 -0.1760 H 0 0 0 0 0 0 -7.1924 -7.2248 -1.5032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03042258 > 32.5302 > 7.42637e-05 > 1 > ZINC03042258-982 $$$$ ZINC03043876 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7961 4.0982 4.1768 C 0 0 0 0 0 0 0.5569 3.4124 4.0808 O 0 0 0 0 0 0 0.5745 2.0506 3.8588 C 0 0 0 0 0 0 1.7659 1.2840 3.8010 C 0 0 0 0 0 0 1.7149 -0.1049 3.5826 C 0 0 0 0 0 0 0.4750 -0.7462 3.4237 C 0 0 0 0 0 0 -0.7134 0.0033 3.4791 C 0 0 0 0 0 0 -0.6731 1.4026 3.6880 C 0 0 0 0 0 0 -1.9551 2.2411 3.7539 C 0 0 0 0 0 0 -3.2008 1.5893 3.2622 N 0 0 0 0 0 0 -3.9950 1.0165 4.2197 C 0 0 0 0 0 0 -3.7587 1.0499 5.4305 O 0 0 0 0 0 0 -5.2273 0.2986 3.7506 C 0 0 0 0 0 0 -6.1339 -0.3021 4.6504 C 0 0 0 0 0 0 -7.2758 -0.9685 4.1600 C 0 0 0 0 0 0 -7.5141 -1.0495 2.7662 C 0 0 0 0 0 0 -6.6093 -0.4339 1.8739 C 0 0 0 0 0 0 -5.4733 0.2308 2.3742 C 0 0 0 0 0 0 -4.5539 0.8485 1.5115 N 0 0 0 0 0 0 -4.7271 0.8050 0.5171 H 0 0 0 0 0 0 -3.4386 1.5208 1.8964 C 0 0 0 0 0 0 -2.5245 2.1738 0.6613 S 0 0 0 0 0 0 -8.7326 -1.7379 2.2233 C 0 0 0 0 0 0 -9.2368 -1.3887 1.1584 O 0 0 0 0 0 0 -9.1752 -2.7774 2.9345 N 0 0 0 0 0 0 -10.3180 -3.6065 2.5919 C 0 0 0 0 0 0 -10.9893 -4.0710 3.8881 C 0 0 1 0 0 0 -11.4089 -3.2167 4.4239 H 0 0 0 0 0 0 -12.0603 -5.1452 3.7050 C 0 0 0 0 0 0 -11.9795 -5.9650 4.9874 C 0 0 0 0 0 0 -10.7623 -5.4023 5.7247 C 0 0 0 0 0 0 -10.0342 -4.7053 4.7249 O 0 0 0 0 0 0 2.3877 3.9823 3.2676 H 0 0 0 0 0 0 2.3760 3.7547 5.0343 H 0 0 0 0 0 0 1.6072 5.1629 4.3127 H 0 0 0 0 0 0 2.7366 1.7378 3.9242 H 0 0 0 0 0 0 2.6292 -0.6785 3.5403 H 0 0 0 0 0 0 0.4348 -1.8134 3.2599 H 0 0 0 0 0 0 -1.6507 -0.5162 3.3583 H 0 0 0 0 0 0 -2.0489 2.5877 4.7845 H 0 0 0 0 0 0 -1.7909 3.1758 3.2162 H 0 0 0 0 0 0 -5.9567 -0.2475 5.7160 H 0 0 0 0 0 0 -7.9682 -1.4064 4.8652 H 0 0 0 0 0 0 -6.7985 -0.4779 0.8098 H 0 0 0 0 0 0 -8.6821 -3.0383 3.7754 H 0 0 0 0 0 0 -11.0347 -3.0649 1.9713 H 0 0 0 0 0 0 -9.9647 -4.4587 2.0103 H 0 0 0 0 0 0 -13.0484 -4.7152 3.5379 H 0 0 0 0 0 0 -11.8247 -5.7818 2.8511 H 0 0 0 0 0 0 -12.8823 -5.8771 5.5928 H 0 0 0 0 0 0 -11.8363 -7.0205 4.7526 H 0 0 0 0 0 0 -11.0723 -4.6994 6.4998 H 0 0 0 0 0 0 -10.1567 -6.1789 6.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 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 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03043876 > 27_R_32_26_29_28 > -0.970237 > 0.000103548 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC03043876-983 $$$$ ZINC03045828 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2030 -0.4033 0.0641 C 0 0 0 0 0 0 -2.7789 1.0357 0.1117 C 0 0 0 0 0 0 -3.6350 2.1847 0.0528 C 0 0 0 0 0 0 -5.0216 2.4274 -0.0547 C 0 0 0 0 0 0 -5.5185 3.7484 -0.0685 C 0 0 0 0 0 0 -4.6465 4.8569 0.0001 C 0 0 0 0 0 0 -3.2564 4.6404 0.1054 C 0 0 0 0 0 0 -2.7862 3.3164 0.1308 C 0 0 0 0 0 0 -1.4800 2.8989 0.2310 O 0 0 0 0 0 0 -1.4877 1.5196 0.2188 C 0 0 0 0 0 0 -0.1796 0.8301 0.3174 C 0 0 0 0 0 0 -0.0909 -0.3959 0.3413 O 0 0 0 0 0 0 0.8842 1.6333 0.3772 N 0 0 0 0 0 0 2.2605 1.1802 0.4731 C 0 0 0 0 0 0 3.2412 2.3274 0.3080 C 0 0 0 0 0 0 3.1102 3.2283 -0.7717 C 0 0 0 0 0 0 4.0206 4.2925 -0.9217 C 0 0 0 0 0 0 5.0671 4.4601 0.0052 C 0 0 0 0 0 0 5.2046 3.5615 1.0807 C 0 0 0 0 0 0 4.2948 2.4967 1.2310 C 0 0 0 0 0 0 -7.2870 4.0104 -0.1891 S 0 0 0 0 0 0 -7.5198 5.3662 -0.7073 O 0 0 0 0 0 0 -7.8798 2.8364 -0.8462 O 0 0 0 0 0 0 -7.7911 3.9895 1.4698 N 0 0 0 0 0 0 -7.9165 2.7028 2.1843 C 0 0 0 0 0 0 -6.7371 2.4678 3.1463 C 0 0 0 0 0 0 -6.5449 3.6570 4.0943 C 0 0 0 0 0 0 -6.3603 4.9412 3.2777 C 0 0 0 0 0 0 -7.5462 5.1693 2.3230 C 0 0 0 0 0 0 -2.9066 -0.9320 0.9706 H 0 0 0 0 0 0 -4.2837 -0.5039 -0.0373 H 0 0 0 0 0 0 -2.7451 -0.9211 -0.7795 H 0 0 0 0 0 0 -5.7180 1.6057 -0.1271 H 0 0 0 0 0 0 -5.0568 5.8575 -0.0286 H 0 0 0 0 0 0 -2.5637 5.4662 0.1605 H 0 0 0 0 0 0 0.7016 2.6255 0.3624 H 0 0 0 0 0 0 2.4079 0.6864 1.4350 H 0 0 0 0 0 0 2.4603 0.4352 -0.2996 H 0 0 0 0 0 0 2.3157 3.1023 -1.4936 H 0 0 0 0 0 0 3.9184 4.9786 -1.7502 H 0 0 0 0 0 0 5.7665 5.2757 -0.1105 H 0 0 0 0 0 0 6.0096 3.6886 1.7902 H 0 0 0 0 0 0 4.4103 1.8127 2.0597 H 0 0 0 0 0 0 -8.8528 2.7106 2.7431 H 0 0 0 0 0 0 -7.9967 1.8810 1.4718 H 0 0 0 0 0 0 -5.8204 2.3000 2.5817 H 0 0 0 0 0 0 -6.9078 1.5575 3.7222 H 0 0 0 0 0 0 -5.6804 3.4909 4.7377 H 0 0 0 0 0 0 -7.4117 3.7542 4.7491 H 0 0 0 0 0 0 -5.4305 4.8847 2.7116 H 0 0 0 0 0 0 -6.2568 5.7958 3.9473 H 0 0 0 0 0 0 -7.3747 6.0523 1.7062 H 0 0 0 0 0 0 -8.4506 5.3723 2.8975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03045828 > -12.8441 > 0.000104087 > 1 > ZINC03045828-984 $$$$ ZINC03045837 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0717 6.4602 -0.5364 C 0 0 0 0 0 0 -0.4451 5.1706 0.0319 C 0 0 0 0 0 0 0.2606 3.9250 0.1126 C 0 0 0 0 0 0 1.5373 3.4430 -0.2487 C 0 0 0 0 0 0 1.8859 2.0951 -0.0173 C 0 0 0 0 0 0 0.9817 1.2031 0.5996 C 0 0 0 0 0 0 -0.2993 1.6615 0.9728 C 0 0 0 0 0 0 -0.6285 3.0042 0.7203 C 0 0 0 0 0 0 -1.8161 3.6375 1.0032 O 0 0 0 0 0 0 -1.6933 4.9460 0.5833 C 0 0 0 0 0 0 -2.8601 5.8377 0.7817 C 0 0 0 0 0 0 -2.8520 7.0040 0.3962 O 0 0 0 0 0 0 -3.8963 5.2758 1.4157 N 0 0 0 0 0 0 -5.2123 5.8621 1.6706 C 0 0 0 0 0 0 -5.9121 6.5371 0.4877 C 0 0 0 0 0 0 -5.7580 6.0172 -0.8193 C 0 0 0 0 0 0 -6.4078 6.6178 -1.9144 C 0 0 0 0 0 0 -7.2322 7.7395 -1.7130 C 0 0 0 0 0 0 -7.4105 8.2519 -0.4146 C 0 0 0 0 0 0 -6.7622 7.6548 0.6846 C 0 0 0 0 0 0 -7.0516 8.3070 2.2593 Cl 0 0 0 0 0 0 3.5115 1.5216 -0.5067 S 0 0 0 0 0 0 4.4199 2.6774 -0.5192 O 0 0 0 0 0 0 3.8303 0.3160 0.2715 O 0 0 0 0 0 0 3.2658 1.0334 -2.1523 N 0 0 0 0 0 0 2.5875 -0.2455 -2.4418 C 0 0 0 0 0 0 1.1322 -0.0246 -2.8924 C 0 0 0 0 0 0 1.0589 0.9552 -4.0691 C 0 0 0 0 0 0 1.7310 2.2771 -3.6805 C 0 0 0 0 0 0 3.1827 2.0531 -3.2177 C 0 0 0 0 0 0 -0.5398 6.7946 -1.3753 H 0 0 0 0 0 0 0.0586 7.2535 0.2120 H 0 0 0 0 0 0 1.0969 6.3637 -0.8938 H 0 0 0 0 0 0 2.2618 4.0997 -0.7063 H 0 0 0 0 0 0 1.2843 0.1799 0.7779 H 0 0 0 0 0 0 -1.0123 1.0041 1.4461 H 0 0 0 0 0 0 -3.7422 4.3178 1.6925 H 0 0 0 0 0 0 -5.8725 5.0872 2.0600 H 0 0 0 0 0 0 -5.0705 6.5803 2.4779 H 0 0 0 0 0 0 -5.1312 5.1551 -0.9920 H 0 0 0 0 0 0 -6.2715 6.2186 -2.9093 H 0 0 0 0 0 0 -7.7306 8.2042 -2.5513 H 0 0 0 0 0 0 -8.0510 9.1072 -0.2570 H 0 0 0 0 0 0 3.1440 -0.7607 -3.2253 H 0 0 0 0 0 0 2.6213 -0.8971 -1.5678 H 0 0 0 0 0 0 0.5376 0.3554 -2.0616 H 0 0 0 0 0 0 0.6853 -0.9786 -3.1748 H 0 0 0 0 0 0 0.0204 1.1288 -4.3523 H 0 0 0 0 0 0 1.5565 0.5276 -4.9404 H 0 0 0 0 0 0 1.1561 2.7599 -2.8908 H 0 0 0 0 0 0 1.7168 2.9642 -4.5274 H 0 0 0 0 0 0 3.6236 2.9912 -2.8785 H 0 0 0 0 0 0 3.7912 1.7203 -4.0592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 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 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03045837 > -12.1007 > 0.000142189 > 1 > ZINC03045837-985 $$$$ ZINC03046831 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.5102 -1.0872 -2.7305 C 0 0 0 0 0 0 4.4543 -1.0531 -3.7966 C 0 0 0 0 0 0 4.6422 -1.2899 -5.1982 C 0 0 0 0 0 0 5.7220 -1.6093 -6.0497 C 0 0 0 0 0 0 5.5139 -1.7880 -7.4341 C 0 0 0 0 0 0 4.2326 -1.6293 -8.0059 C 0 0 0 0 0 0 3.1379 -1.3067 -7.1764 C 0 0 0 0 0 0 3.3670 -1.1473 -5.7991 C 0 0 0 0 0 0 2.4401 -0.8384 -4.8314 O 0 0 0 0 0 0 3.1082 -0.7856 -3.6251 C 0 0 0 0 0 0 2.3111 -0.4666 -2.4171 C 0 0 0 0 0 0 2.8196 -0.4498 -1.2988 O 0 0 0 0 0 0 1.0171 -0.2157 -2.6494 N 0 0 0 0 0 0 0.0068 0.2420 -1.6954 C 0 0 0 0 0 0 0.3912 1.4121 -0.7880 C 0 0 0 0 0 0 1.2004 2.4581 -1.2880 C 0 0 0 0 0 0 1.5499 3.5476 -0.4708 C 0 0 0 0 0 0 1.0807 3.6058 0.8523 C 0 0 0 0 0 0 0.2583 2.5799 1.3540 C 0 0 0 0 0 0 -0.1006 1.4752 0.5398 C 0 0 0 0 0 0 -0.9227 0.4538 0.9705 O 0 0 0 0 0 0 -1.3184 0.4338 2.3343 C 0 0 0 0 0 0 6.9097 -2.2104 -8.4753 S 0 0 0 0 0 0 6.5845 -1.8363 -9.8592 O 0 0 0 0 0 0 8.1320 -1.7166 -7.8247 O 0 0 0 0 0 0 6.9383 -3.9422 -8.3933 N 0 0 0 0 0 0 7.4851 -4.6132 -7.1964 C 0 0 0 0 0 0 6.3679 -5.1710 -6.2949 C 0 0 0 0 0 0 5.4039 -6.0614 -7.0871 C 0 0 0 0 0 0 4.8334 -5.2746 -8.2726 C 0 0 0 0 0 0 5.9579 -4.7267 -9.1699 C 0 0 0 0 0 0 5.2945 -1.8550 -1.9867 H 0 0 0 0 0 0 6.4970 -1.2961 -3.1436 H 0 0 0 0 0 0 5.5699 -0.1334 -2.2048 H 0 0 0 0 0 0 6.7191 -1.7214 -5.6515 H 0 0 0 0 0 0 4.1080 -1.7575 -9.0729 H 0 0 0 0 0 0 2.1465 -1.1791 -7.5831 H 0 0 0 0 0 0 0.7492 -0.2919 -3.6187 H 0 0 0 0 0 0 -0.2610 -0.6227 -1.0875 H 0 0 0 0 0 0 -0.8926 0.5212 -2.2439 H 0 0 0 0 0 0 1.5652 2.4259 -2.3036 H 0 0 0 0 0 0 2.1788 4.3359 -0.8588 H 0 0 0 0 0 0 1.3484 4.4405 1.4834 H 0 0 0 0 0 0 -0.0884 2.6691 2.3715 H 0 0 0 0 0 0 -0.4549 0.4092 3.0005 H 0 0 0 0 0 0 -1.9429 1.2934 2.5804 H 0 0 0 0 0 0 -1.9059 -0.4643 2.5245 H 0 0 0 0 0 0 8.1343 -5.4253 -7.5250 H 0 0 0 0 0 0 8.1204 -3.9268 -6.6353 H 0 0 0 0 0 0 5.8139 -4.3533 -5.8348 H 0 0 0 0 0 0 6.8070 -5.7379 -5.4732 H 0 0 0 0 0 0 4.5971 -6.4112 -6.4423 H 0 0 0 0 0 0 5.9275 -6.9481 -7.4468 H 0 0 0 0 0 0 4.2160 -4.4549 -7.9050 H 0 0 0 0 0 0 4.1723 -5.9136 -8.8592 H 0 0 0 0 0 0 5.5417 -4.1202 -9.9751 H 0 0 0 0 0 0 6.4823 -5.5521 -9.6525 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03046831 > -11.1544 > 7.08077e-05 > 1 > ZINC03046831-986 $$$$ ZINC03047663 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.3468 10.5757 0.0303 C 0 0 0 0 0 0 6.1749 9.6116 0.0259 C 0 0 0 0 0 0 6.3848 8.2528 -0.2853 C 0 0 0 0 0 0 5.3043 7.3505 -0.2926 C 0 0 0 0 0 0 3.9976 7.7920 0.0042 C 0 0 0 0 0 0 3.7919 9.1565 0.3243 C 0 0 0 0 0 0 4.8715 10.0613 0.3334 C 0 0 0 0 0 0 4.5787 11.7176 0.7294 Cl 0 0 0 0 0 0 2.9643 6.8147 -0.0140 N 0 0 0 0 0 0 1.6296 6.9598 -0.0031 C 0 0 0 0 0 0 1.0393 8.0379 0.0217 O 0 0 0 0 0 0 0.8797 5.6807 -0.0386 C 0 0 0 0 0 0 -0.4758 5.4069 -0.0797 C 0 0 0 0 0 0 -0.5985 3.9781 -0.0980 C 0 0 0 0 0 0 -1.6512 3.0380 -0.1369 C 0 0 0 0 0 0 -1.3765 1.6533 -0.1357 C 0 0 0 0 0 0 -0.0484 1.1740 -0.1117 C 0 0 0 0 0 0 1.0211 2.0934 -0.0734 C 0 0 0 0 0 0 0.7223 3.4665 -0.0666 C 0 0 0 0 0 0 1.6148 4.5125 -0.0318 O 0 0 0 0 0 0 -2.7441 0.4940 -0.1767 S 0 0 0 0 0 0 -3.9021 1.1665 -0.7827 O 0 0 0 0 0 0 -2.2498 -0.7936 -0.6846 O 0 0 0 0 0 0 -3.0983 0.2820 1.4979 N 0 0 0 0 0 0 -2.2068 -0.4975 2.3602 C 0 0 0 0 0 0 -2.1889 0.2532 3.6944 C 0 0 0 0 0 0 -3.5346 0.9731 3.7232 C 0 0 0 0 0 0 -3.7774 1.3336 2.2568 C 0 0 0 0 0 0 -1.5983 6.4034 -0.1027 C 0 0 0 0 0 0 7.4664 11.0216 1.0182 H 0 0 0 0 0 0 8.2798 10.0762 -0.2309 H 0 0 0 0 0 0 7.1795 11.3777 -0.6894 H 0 0 0 0 0 0 7.3766 7.8948 -0.5205 H 0 0 0 0 0 0 5.4919 6.3142 -0.5349 H 0 0 0 0 0 0 2.8148 9.5399 0.5747 H 0 0 0 0 0 0 3.2452 5.8478 -0.0805 H 0 0 0 0 0 0 -2.6784 3.3685 -0.1771 H 0 0 0 0 0 0 0.1318 0.1074 -0.1293 H 0 0 0 0 0 0 2.0465 1.7571 -0.0566 H 0 0 0 0 0 0 -2.6166 -1.5024 2.4696 H 0 0 0 0 0 0 -1.2104 -0.5866 1.9261 H 0 0 0 0 0 0 -1.3792 0.9845 3.6945 H 0 0 0 0 0 0 -2.0433 -0.4086 4.5488 H 0 0 0 0 0 0 -3.5377 1.8443 4.3790 H 0 0 0 0 0 0 -4.3126 0.2903 4.0680 H 0 0 0 0 0 0 -3.3301 2.2993 2.0209 H 0 0 0 0 0 0 -4.8359 1.3761 1.9960 H 0 0 0 0 0 0 -1.5895 7.0285 0.7909 H 0 0 0 0 0 0 -1.5189 7.0668 -0.9647 H 0 0 0 0 0 0 -2.5720 5.9160 -0.1537 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 35 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 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 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 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 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 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03047663 > 10.955 > 7.56632e-05 > 1 > ZINC03047663-987 $$$$ ZINC03047665 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.3973 6.2843 -0.5716 C 0 0 0 0 0 0 -0.2665 5.3428 -0.2742 C 0 0 0 0 0 0 -0.3493 3.9162 -0.1528 C 0 0 0 0 0 0 -1.3603 2.9345 -0.2421 C 0 0 0 0 0 0 -1.0542 1.5701 -0.0478 C 0 0 0 0 0 0 0.2668 1.1511 0.2234 C 0 0 0 0 0 0 1.2949 2.1128 0.3167 C 0 0 0 0 0 0 0.9640 3.4654 0.1285 C 0 0 0 0 0 0 1.8141 4.5449 0.1793 O 0 0 0 0 0 0 1.0604 5.6747 -0.0650 C 0 0 0 0 0 0 1.7642 6.9804 -0.0609 C 0 0 0 0 0 0 1.1472 8.0306 -0.2292 O 0 0 0 0 0 0 3.0873 6.8924 0.1359 N 0 0 0 0 0 0 4.0926 7.8938 0.2022 C 0 0 0 0 0 0 3.8448 9.2836 0.0845 C 0 0 0 0 0 0 4.9082 10.2010 0.1641 C 0 0 0 0 0 0 6.2212 9.7399 0.3611 C 0 0 0 0 0 0 6.4749 8.3607 0.4797 C 0 0 0 0 0 0 5.4120 7.4264 0.4014 C 0 0 0 0 0 0 5.5809 6.0601 0.5094 O 0 0 0 0 0 0 6.8964 5.5565 0.6930 C 0 0 0 0 0 0 4.6048 11.8926 0.0212 Cl 0 0 0 0 0 0 -2.3709 0.3577 -0.1593 S 0 0 0 0 0 0 -3.4425 0.9143 -0.9974 O 0 0 0 0 0 0 -1.7746 -0.9549 -0.4449 O 0 0 0 0 0 0 -2.9651 0.3087 1.4592 N 0 0 0 0 0 0 -2.1914 -0.3370 2.5224 C 0 0 0 0 0 0 -2.3881 0.5526 3.7526 C 0 0 0 0 0 0 -3.7411 1.2155 3.5077 C 0 0 0 0 0 0 -3.7746 1.4066 1.9906 C 0 0 0 0 0 0 -1.5401 6.9982 0.2403 H 0 0 0 0 0 0 -1.2043 6.8576 -1.4791 H 0 0 0 0 0 0 -2.3392 5.7544 -0.7134 H 0 0 0 0 0 0 -2.3776 3.2164 -0.4685 H 0 0 0 0 0 0 0.4746 0.0970 0.3501 H 0 0 0 0 0 0 2.3147 1.8245 0.5205 H 0 0 0 0 0 0 3.4205 5.9448 0.2498 H 0 0 0 0 0 0 2.8516 9.6767 -0.0667 H 0 0 0 0 0 0 7.0344 10.4484 0.4215 H 0 0 0 0 0 0 7.4961 8.0473 0.6308 H 0 0 0 0 0 0 7.3372 5.9207 1.6219 H 0 0 0 0 0 0 6.8603 4.4686 0.7510 H 0 0 0 0 0 0 7.5451 5.8196 -0.1437 H 0 0 0 0 0 0 -2.5883 -1.3401 2.6838 H 0 0 0 0 0 0 -1.1402 -0.4320 2.2485 H 0 0 0 0 0 0 -1.6057 1.3123 3.7863 H 0 0 0 0 0 0 -2.3527 -0.0070 4.6879 H 0 0 0 0 0 0 -3.8622 2.1512 4.0546 H 0 0 0 0 0 0 -4.5439 0.5422 3.8117 H 0 0 0 0 0 0 -3.3219 2.3592 1.7148 H 0 0 0 0 0 0 -4.7840 1.3775 1.5776 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 22 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03047665 > 2.41297 > 7.33413e-05 > 1 > ZINC03047665-988 $$$$ ZINC03047670 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.7174 3.3675 0.7494 C 0 0 0 0 0 0 -4.1808 1.9860 0.5110 C 0 0 0 0 0 0 -4.9394 0.7701 0.4563 C 0 0 0 0 0 0 -6.2964 0.3997 0.5794 C 0 0 0 0 0 0 -6.6851 -0.9517 0.4542 C 0 0 0 0 0 0 -5.7303 -1.9658 0.2208 C 0 0 0 0 0 0 -4.3681 -1.6211 0.0945 C 0 0 0 0 0 0 -4.0070 -0.2684 0.2133 C 0 0 0 0 0 0 -2.7441 0.2670 0.1212 O 0 0 0 0 0 0 -2.8599 1.6300 0.3024 C 0 0 0 0 0 0 -1.6158 2.4361 0.2447 C 0 0 0 0 0 0 -1.6520 3.6600 0.3617 O 0 0 0 0 0 0 -0.5011 1.7148 0.0596 N 0 0 0 0 0 0 0.8592 2.1036 -0.0492 C 0 0 0 0 0 0 1.3161 3.4393 0.0396 C 0 0 0 0 0 0 2.6870 3.7309 -0.0795 C 0 0 0 0 0 0 3.6242 2.6922 -0.2890 C 0 0 0 0 0 0 3.1611 1.3651 -0.3757 C 0 0 0 0 0 0 1.7833 1.0567 -0.2573 C 0 0 0 0 0 0 1.2709 -0.2244 -0.3336 O 0 0 0 0 0 0 2.1784 -1.2995 -0.5289 C 0 0 0 0 0 0 4.9822 2.8870 -0.4168 O 0 0 0 0 0 0 5.4801 4.2143 -0.3291 C 0 0 0 0 0 0 -8.4208 -1.3778 0.6042 S 0 0 0 0 0 0 -8.5241 -2.8025 0.9499 O 0 0 0 0 0 0 -9.0840 -0.3413 1.4083 O 0 0 0 0 0 0 -8.9846 -1.2033 -1.0167 N 0 0 0 0 0 0 -9.1695 0.1239 -1.6094 C 0 0 0 0 0 0 -8.6796 -0.0145 -3.0529 C 0 0 0 0 0 0 -8.9031 -1.4908 -3.3697 C 0 0 0 0 0 0 -8.6220 -2.1880 -2.0376 C 0 0 0 0 0 0 -4.5082 4.0232 -0.0964 H 0 0 0 0 0 0 -5.7966 3.3620 0.9028 H 0 0 0 0 0 0 -4.2634 3.8194 1.6321 H 0 0 0 0 0 0 -7.0497 1.1460 0.7812 H 0 0 0 0 0 0 -6.0558 -2.9949 0.1459 H 0 0 0 0 0 0 -3.6140 -2.3727 -0.0826 H 0 0 0 0 0 0 -0.6653 0.7205 -0.0173 H 0 0 0 0 0 0 0.6381 4.2631 0.1995 H 0 0 0 0 0 0 2.9912 4.7636 -0.0055 H 0 0 0 0 0 0 3.8980 0.5939 -0.5356 H 0 0 0 0 0 0 2.7144 -1.2025 -1.4740 H 0 0 0 0 0 0 2.8966 -1.3693 0.2894 H 0 0 0 0 0 0 1.6240 -2.2374 -0.5603 H 0 0 0 0 0 0 6.5635 4.2006 -0.4472 H 0 0 0 0 0 0 5.0709 4.8467 -1.1182 H 0 0 0 0 0 0 5.2603 4.6594 0.6422 H 0 0 0 0 0 0 -10.2288 0.3805 -1.5681 H 0 0 0 0 0 0 -8.6187 0.8879 -1.0605 H 0 0 0 0 0 0 -7.6146 0.2174 -3.1038 H 0 0 0 0 0 0 -9.2012 0.6514 -3.7411 H 0 0 0 0 0 0 -8.2686 -1.8533 -4.1791 H 0 0 0 0 0 0 -9.9425 -1.6541 -3.6586 H 0 0 0 0 0 0 -7.5628 -2.4306 -1.9476 H 0 0 0 0 0 0 -9.1938 -3.1079 -1.9069 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03047670 > 4.30364 > 6.26145e-05 > 1 > ZINC03047670-989 $$$$ ZINC03047672 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.8577 8.0108 0.9685 C 0 0 0 0 0 0 6.4536 8.3954 0.5332 C 0 0 0 0 0 0 6.2128 9.7334 0.1605 C 0 0 0 0 0 0 4.9356 10.1351 -0.2626 C 0 0 0 0 0 0 3.8869 9.2022 -0.3169 C 0 0 0 0 0 0 4.1034 7.8565 0.0638 C 0 0 0 0 0 0 5.3957 7.4486 0.4907 C 0 0 0 0 0 0 5.6285 5.9949 0.8952 C 0 0 0 0 0 0 3.0794 6.8709 -0.0017 N 0 0 0 0 0 0 1.7447 6.9953 -0.0673 C 0 0 0 0 0 0 1.1332 8.0620 -0.0999 O 0 0 0 0 0 0 1.0199 5.7014 -0.0901 C 0 0 0 0 0 0 -0.3246 5.3991 -0.2139 C 0 0 0 0 0 0 -0.4228 3.9692 -0.1643 C 0 0 0 0 0 0 -1.4549 3.0079 -0.2286 C 0 0 0 0 0 0 -1.1592 1.6308 -0.1329 C 0 0 0 0 0 0 0.1710 1.1796 0.0126 C 0 0 0 0 0 0 1.2202 2.1206 0.0785 C 0 0 0 0 0 0 0.9000 3.4860 -0.0099 C 0 0 0 0 0 0 1.7708 4.5496 0.0341 O 0 0 0 0 0 0 -2.5019 0.4443 -0.2092 S 0 0 0 0 0 0 -3.6226 1.0602 -0.9338 O 0 0 0 0 0 0 -1.9515 -0.8589 -0.6078 O 0 0 0 0 0 0 -2.9750 0.3160 1.4445 N 0 0 0 0 0 0 -2.1367 -0.3974 2.4110 C 0 0 0 0 0 0 -2.2283 0.4252 3.6990 C 0 0 0 0 0 0 -3.5839 1.1184 3.5905 C 0 0 0 0 0 0 -3.7245 1.3936 2.0926 C 0 0 0 0 0 0 -1.4579 6.3709 -0.3708 C 0 0 0 0 0 0 7.8645 7.7146 2.0177 H 0 0 0 0 0 0 8.2347 7.1845 0.3654 H 0 0 0 0 0 0 8.5527 8.8433 0.8552 H 0 0 0 0 0 0 7.0094 10.4629 0.1917 H 0 0 0 0 0 0 4.7587 11.1603 -0.5532 H 0 0 0 0 0 0 2.9248 9.5457 -0.6653 H 0 0 0 0 0 0 5.6124 5.3550 0.0127 H 0 0 0 0 0 0 6.5762 5.8331 1.4045 H 0 0 0 0 0 0 4.8509 5.6583 1.5813 H 0 0 0 0 0 0 3.3752 5.9097 0.0635 H 0 0 0 0 0 0 -2.4814 3.3156 -0.3606 H 0 0 0 0 0 0 0.3688 0.1173 0.0653 H 0 0 0 0 0 0 2.2467 1.8060 0.1869 H 0 0 0 0 0 0 -2.5373 -1.4028 2.5464 H 0 0 0 0 0 0 -1.1099 -0.4901 2.0555 H 0 0 0 0 0 0 -1.4326 1.1715 3.7165 H 0 0 0 0 0 0 -2.1348 -0.1860 4.5973 H 0 0 0 0 0 0 -3.6488 2.0238 4.1948 H 0 0 0 0 0 0 -4.3739 0.4399 3.9158 H 0 0 0 0 0 0 -3.2766 2.3538 1.8362 H 0 0 0 0 0 0 -4.7616 1.4007 1.7542 H 0 0 0 0 0 0 -1.5296 7.0355 0.4909 H 0 0 0 0 0 0 -1.3212 6.9964 -1.2537 H 0 0 0 0 0 0 -2.4164 5.8624 -0.4751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 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 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 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 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03047672 > 6.39264 > 0.000123032 > 1 > ZINC03047672-990 $$$$ ZINC03047721 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.5241 5.6027 16.0172 C 0 0 0 0 0 0 -2.8671 5.1342 14.7136 C 0 0 0 0 0 0 -2.3309 3.7735 14.8714 N 0 0 0 0 0 0 -0.9045 3.6371 15.2152 C 0 0 0 0 0 0 0.0223 3.9965 14.0421 C 0 0 0 0 0 0 -3.2620 2.4060 14.3510 S 0 0 0 0 0 0 -4.6813 2.7745 14.4538 O 0 0 0 0 0 0 -2.7324 1.2177 15.0359 O 0 0 0 0 0 0 -2.8391 2.2893 12.6133 C 0 0 0 0 0 0 -3.5293 3.0800 11.6690 C 0 0 0 0 0 0 -3.1881 2.9868 10.3032 C 0 0 0 0 0 0 -2.1663 2.0976 9.9289 C 0 0 0 0 0 0 -1.4609 1.2860 10.8513 C 0 0 0 0 0 0 -1.8227 1.3955 12.2116 C 0 0 0 0 0 0 -0.5131 0.5342 10.0811 C 0 0 0 0 0 0 -0.6896 0.9183 8.7638 C 0 0 0 0 0 0 -1.6890 1.8649 8.6601 O 0 0 0 0 0 0 -0.0119 0.5001 7.5124 C 0 0 0 0 0 0 0.9244 -0.2962 7.5383 O 0 0 0 0 0 0 -0.5085 1.0712 6.4034 N 0 0 0 0 0 0 -0.1278 0.9290 5.0405 C 0 0 0 0 0 0 -0.6666 1.8567 4.1253 C 0 0 0 0 0 0 -0.3472 1.7758 2.7577 C 0 0 0 0 0 0 0.5095 0.7627 2.2887 C 0 0 0 0 0 0 1.0542 -0.1848 3.1895 C 0 0 0 0 0 0 0.7274 -0.0924 4.5580 C 0 0 0 0 0 0 1.8939 -1.2121 2.8171 O 0 0 0 0 0 0 2.2499 -1.3270 1.4475 C 0 0 0 0 0 0 0.4718 -0.4703 10.6050 C 0 0 0 0 0 0 -3.9363 6.6058 15.9070 H 0 0 0 0 0 0 -4.3410 4.9396 16.3050 H 0 0 0 0 0 0 -2.8071 5.6253 16.8381 H 0 0 0 0 0 0 -2.0801 5.8286 14.4228 H 0 0 0 0 0 0 -3.6009 5.1436 13.9071 H 0 0 0 0 0 0 -0.6836 4.2725 16.0734 H 0 0 0 0 0 0 -0.7066 2.6151 15.5412 H 0 0 0 0 0 0 -0.0794 5.0378 13.7394 H 0 0 0 0 0 0 1.0649 3.8437 14.3218 H 0 0 0 0 0 0 -0.1713 3.3757 13.1690 H 0 0 0 0 0 0 -4.3166 3.7411 12.0052 H 0 0 0 0 0 0 -3.6994 3.5763 9.5579 H 0 0 0 0 0 0 -1.3246 0.7968 12.9594 H 0 0 0 0 0 0 -1.2493 1.7247 6.6076 H 0 0 0 0 0 0 -1.3269 2.6425 4.4630 H 0 0 0 0 0 0 -0.7611 2.4930 2.0642 H 0 0 0 0 0 0 0.7310 0.7321 1.2330 H 0 0 0 0 0 0 1.1487 -0.8335 5.2199 H 0 0 0 0 0 0 2.7782 -0.4393 1.0970 H 0 0 0 0 0 0 1.3737 -1.4987 0.8210 H 0 0 0 0 0 0 2.9176 -2.1790 1.3203 H 0 0 0 0 0 0 1.4969 -0.1663 10.3907 H 0 0 0 0 0 0 0.3851 -0.5982 11.6840 H 0 0 0 0 0 0 0.3195 -1.4479 10.1459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 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 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03047721 > 5.27822 > 0.000112097 > 1 > ZINC03047721-991 $$$$ ZINC03047738 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3291 2.7156 -2.9014 C 0 0 0 0 0 0 -0.5459 2.9677 -1.6682 C 0 0 0 0 0 0 -1.0379 1.6937 -1.1211 N 0 0 0 0 0 0 -2.3673 1.2343 -1.5583 C 0 0 0 0 0 0 -3.5061 2.0450 -0.9187 C 0 0 0 0 0 0 -0.2296 0.9444 0.2183 S 0 0 0 0 0 0 -0.5884 -0.4811 0.2175 O 0 0 0 0 0 0 1.1749 1.3767 0.1796 O 0 0 0 0 0 0 -1.0109 1.7270 1.6291 C 0 0 0 0 0 0 -2.0069 1.0375 2.3554 C 0 0 0 0 0 0 -2.6223 1.6661 3.4584 C 0 0 0 0 0 0 -2.2126 2.9658 3.8011 C 0 0 0 0 0 0 -1.2110 3.6795 3.0979 C 0 0 0 0 0 0 -0.6102 3.0290 1.9983 C 0 0 0 0 0 0 -1.0871 4.9488 3.7539 C 0 0 0 0 0 0 -1.9986 4.9396 4.7947 C 0 0 0 0 0 0 -2.6860 3.7429 4.8324 O 0 0 0 0 0 0 -2.3397 5.9558 5.8199 C 0 0 0 0 0 0 -1.8153 7.0683 5.8050 O 0 0 0 0 0 0 -3.2487 5.5415 6.7161 N 0 0 0 0 0 0 -3.8447 6.2175 7.8170 C 0 0 0 0 0 0 -3.2742 7.3765 8.3948 C 0 0 0 0 0 0 -3.8829 7.9949 9.4994 C 0 0 0 0 0 0 -5.0595 7.4577 10.0459 C 0 0 0 0 0 0 -5.6386 6.2973 9.4934 C 0 0 0 0 0 0 -5.0345 5.6723 8.3700 C 0 0 0 0 0 0 -5.6451 4.4184 7.7486 C 0 0 0 0 0 0 -6.9033 5.7493 10.1328 C 0 0 0 0 0 0 -0.1521 6.0629 3.3824 C 0 0 0 0 0 0 0.7102 3.6530 -3.3066 H 0 0 0 0 0 0 1.1875 2.0907 -2.6511 H 0 0 0 0 0 0 -0.2304 2.2142 -3.6913 H 0 0 0 0 0 0 -1.3772 3.6225 -1.9265 H 0 0 0 0 0 0 0.0348 3.4914 -0.9089 H 0 0 0 0 0 0 -2.4271 1.2993 -2.6451 H 0 0 0 0 0 0 -2.4833 0.1775 -1.3143 H 0 0 0 0 0 0 -3.4651 3.0987 -1.1917 H 0 0 0 0 0 0 -4.4738 1.6643 -1.2458 H 0 0 0 0 0 0 -3.4848 1.9816 0.1682 H 0 0 0 0 0 0 -2.2865 0.0361 2.0560 H 0 0 0 0 0 0 -3.3860 1.1643 4.0323 H 0 0 0 0 0 0 0.1712 3.5161 1.4362 H 0 0 0 0 0 0 -3.5869 4.6122 6.5221 H 0 0 0 0 0 0 -2.3609 7.8089 8.0155 H 0 0 0 0 0 0 -3.4402 8.8805 9.9312 H 0 0 0 0 0 0 -5.5120 7.9432 10.8987 H 0 0 0 0 0 0 -5.0264 3.5501 7.9762 H 0 0 0 0 0 0 -6.6534 4.2079 8.0989 H 0 0 0 0 0 0 -5.7126 4.5210 6.6652 H 0 0 0 0 0 0 -7.7422 5.8179 9.4398 H 0 0 0 0 0 0 -6.7678 4.7067 10.4215 H 0 0 0 0 0 0 -7.1699 6.3064 11.0313 H 0 0 0 0 0 0 -0.7017 6.9656 3.1136 H 0 0 0 0 0 0 0.5064 6.3182 4.2135 H 0 0 0 0 0 0 0.4789 5.7966 2.5345 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 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 46 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03047738 > -3.23611 > 8.88603e-05 > 1 > ZINC03047738-992 $$$$ ZINC03047776 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -9.9925 1.2230 4.1593 C 0 0 0 0 0 0 -8.8886 1.8524 4.9585 C 0 0 0 0 0 0 -9.0268 2.5734 6.1905 C 0 0 0 0 0 0 -10.0835 2.9447 7.0503 C 0 0 0 0 0 0 -9.8251 3.6807 8.2267 C 0 0 0 0 0 0 -8.5122 4.0721 8.5688 C 0 0 0 0 0 0 -7.4393 3.7138 7.7255 C 0 0 0 0 0 0 -7.7205 2.9763 6.5628 C 0 0 0 0 0 0 -6.8218 2.5334 5.6203 O 0 0 0 0 0 0 -7.5387 1.8552 4.6551 C 0 0 0 0 0 0 -6.7789 1.2755 3.5207 C 0 0 0 0 0 0 -7.3467 0.6125 2.6550 O 0 0 0 0 0 0 -5.4625 1.5376 3.5523 N 0 0 0 0 0 0 -4.4226 1.1570 2.6599 C 0 0 0 0 0 0 -3.0975 1.3635 3.0960 C 0 0 0 0 0 0 -2.0135 1.0235 2.2664 C 0 0 0 0 0 0 -2.2420 0.4791 0.9891 C 0 0 0 0 0 0 -3.5650 0.2723 0.5278 C 0 0 0 0 0 0 -4.6431 0.6160 1.3692 C 0 0 0 0 0 0 -3.8805 -0.2476 -0.7088 O 0 0 0 0 0 0 -2.8174 -0.6127 -1.5761 C 0 0 0 0 0 0 -11.1947 4.1185 9.2962 S 0 0 0 0 0 0 -10.7726 5.2293 10.1616 O 0 0 0 0 0 0 -12.4114 4.2082 8.4759 O 0 0 0 0 0 0 -11.3289 2.7077 10.2870 N 0 0 0 0 0 0 -12.0015 1.5099 9.7538 C 0 0 0 0 0 0 -13.2310 1.1466 10.6018 C 0 0 0 0 0 0 -12.9010 0.3302 11.8589 C 0 0 0 0 0 0 -11.9653 1.0462 12.8427 C 0 0 0 0 0 0 -10.5608 1.2897 12.2677 C 0 0 0 0 0 0 -10.4313 2.5922 11.4537 C 0 0 0 0 0 0 -9.8507 0.1453 4.0715 H 0 0 0 0 0 0 -10.9687 1.3907 4.6142 H 0 0 0 0 0 0 -10.0281 1.6299 3.1480 H 0 0 0 0 0 0 -11.1016 2.6775 6.8116 H 0 0 0 0 0 0 -8.3466 4.6453 9.4713 H 0 0 0 0 0 0 -6.4254 4.0005 7.9588 H 0 0 0 0 0 0 -5.1960 2.0647 4.3701 H 0 0 0 0 0 0 -2.8985 1.7805 4.0727 H 0 0 0 0 0 0 -1.0017 1.1812 2.6100 H 0 0 0 0 0 0 -1.3856 0.2315 0.3809 H 0 0 0 0 0 0 -5.6403 0.4568 0.9881 H 0 0 0 0 0 0 -2.1985 0.2482 -1.8323 H 0 0 0 0 0 0 -3.2306 -1.0086 -2.5037 H 0 0 0 0 0 0 -2.1926 -1.3906 -1.1354 H 0 0 0 0 0 0 -12.3411 1.7189 8.7392 H 0 0 0 0 0 0 -11.3008 0.6805 9.6586 H 0 0 0 0 0 0 -13.9125 0.5570 9.9872 H 0 0 0 0 0 0 -13.7820 2.0503 10.8674 H 0 0 0 0 0 0 -12.4660 -0.6273 11.5696 H 0 0 0 0 0 0 -13.8331 0.0902 12.3720 H 0 0 0 0 0 0 -11.8727 0.4230 13.7331 H 0 0 0 0 0 0 -12.4078 1.9852 13.1786 H 0 0 0 0 0 0 -10.2211 0.4279 11.6925 H 0 0 0 0 0 0 -9.8636 1.3633 13.1033 H 0 0 0 0 0 0 -9.4027 2.6939 11.1065 H 0 0 0 0 0 0 -10.6116 3.4481 12.1063 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03047776 > 10.3509 > 5.21127e-05 > 1 > ZINC03047776-993 $$$$ ZINC03047880 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.6531 -4.9378 -0.6653 C 0 0 0 0 0 0 4.1918 -5.2743 -0.5942 C 0 0 0 0 0 0 3.6023 -6.5702 -0.7670 C 0 0 0 0 0 0 4.0596 -7.8793 -1.0325 C 0 0 0 0 0 0 3.1460 -8.9507 -1.1321 C 0 0 0 0 0 0 1.7578 -8.7429 -0.9793 C 0 0 0 0 0 0 1.2760 -7.4436 -0.7142 C 0 0 0 0 0 0 2.2048 -6.3936 -0.6145 C 0 0 0 0 0 0 1.9386 -5.0677 -0.3632 O 0 0 0 0 0 0 3.1468 -4.4005 -0.3522 C 0 0 0 0 0 0 3.1180 -2.9398 -0.0967 C 0 0 0 0 0 0 4.1587 -2.2868 -0.0470 O 0 0 0 0 0 0 1.8836 -2.4340 0.0568 N 0 0 0 0 0 0 1.4549 -1.1017 0.3046 C 0 0 0 0 0 0 0.0726 -0.8393 0.1836 C 0 0 0 0 0 0 -0.4341 0.4530 0.4223 C 0 0 0 0 0 0 0.4362 1.4948 0.7895 C 0 0 0 0 0 0 1.8134 1.2433 0.9202 C 0 0 0 0 0 0 2.3240 -0.0479 0.6822 C 0 0 0 0 0 0 -0.0521 2.7354 1.0196 F 0 0 0 0 0 0 3.7723 -10.5986 -1.4544 S 0 0 0 0 0 0 2.6743 -11.4187 -1.9857 O 0 0 0 0 0 0 5.0473 -10.4729 -2.1751 O 0 0 0 0 0 0 4.1261 -11.1614 0.1411 N 0 0 0 0 0 0 2.9889 -11.5067 1.0137 C 0 0 0 0 0 0 3.4258 -12.4002 2.1895 C 0 0 1 0 0 0 3.7769 -13.3474 1.7755 H 0 0 0 0 0 0 4.5894 -11.7543 2.9549 C 0 0 0 0 0 0 5.7597 -11.4885 1.9974 C 0 0 1 0 0 0 6.0848 -12.4457 1.5852 H 0 0 0 0 0 0 5.3068 -10.6006 0.8237 C 0 0 0 0 0 0 6.9579 -10.8728 2.7327 C 0 0 0 0 0 0 2.2467 -12.7136 3.1206 C 0 0 0 0 0 0 6.0085 -4.5216 0.2779 H 0 0 0 0 0 0 6.2606 -5.8152 -0.8874 H 0 0 0 0 0 0 5.8499 -4.1982 -1.4423 H 0 0 0 0 0 0 5.1125 -8.0745 -1.1702 H 0 0 0 0 0 0 1.0816 -9.5826 -1.0717 H 0 0 0 0 0 0 0.2205 -7.2530 -0.5952 H 0 0 0 0 0 0 1.1664 -3.1346 -0.0579 H 0 0 0 0 0 0 -0.6140 -1.6243 -0.0978 H 0 0 0 0 0 0 -1.4912 0.6509 0.3251 H 0 0 0 0 0 0 2.4787 2.0444 1.2059 H 0 0 0 0 0 0 3.3859 -0.1994 0.8027 H 0 0 0 0 0 0 2.5307 -10.5856 1.3765 H 0 0 0 0 0 0 2.2286 -12.0251 0.4277 H 0 0 0 0 0 0 4.2632 -10.8216 3.4171 H 0 0 0 0 0 0 4.9126 -12.4109 3.7637 H 0 0 0 0 0 0 6.1244 -10.5009 0.1081 H 0 0 0 0 0 0 5.0692 -9.5942 1.1707 H 0 0 0 0 0 0 7.3026 -11.5236 3.5368 H 0 0 0 0 0 0 7.7977 -10.7192 2.0541 H 0 0 0 0 0 0 6.7038 -9.9074 3.1715 H 0 0 0 0 0 0 1.4380 -13.2043 2.5778 H 0 0 0 0 0 0 2.5499 -13.3808 3.9281 H 0 0 0 0 0 0 1.8427 -11.8069 3.5719 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 31 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 33 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03047880 > 26_R_25_28_33_27 > 29_S_31_28_32_30 > -6.31022 > 5.79876e-05 > 1 > 26_R_25_28_33_27 > 29_S_31_28_32_30 > 26_R_25_28_33_27 > 29_S_31_28_32_30 > ZINC03047880-994 $$$$ ZINC03047994 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.4649 6.3487 -0.2475 C 0 0 0 0 0 0 0.3542 5.3429 -0.1566 C 0 0 0 0 0 0 0.4904 3.9154 -0.1529 C 0 0 0 0 0 0 1.5498 2.9849 -0.2239 C 0 0 0 0 0 0 1.2875 1.5983 -0.2061 C 0 0 0 0 0 0 -0.0313 1.1065 -0.0936 C 0 0 0 0 0 0 -1.1070 2.0162 -0.0184 C 0 0 0 0 0 0 -0.8222 3.3919 -0.0513 C 0 0 0 0 0 0 -1.7226 4.4301 0.0062 O 0 0 0 0 0 0 -1.0007 5.6048 -0.0584 C 0 0 0 0 0 0 -1.7615 6.8774 -0.0158 C 0 0 0 0 0 0 -1.1864 7.9593 -0.1200 O 0 0 0 0 0 0 -3.0862 6.7190 0.1360 N 0 0 0 0 0 0 -4.1313 7.6791 0.2141 C 0 0 0 0 0 0 -3.9210 9.0732 0.3382 C 0 0 0 0 0 0 -5.0150 9.9567 0.4181 C 0 0 0 0 0 0 -6.3422 9.4648 0.3796 C 0 0 0 0 0 0 -6.5452 8.0769 0.2625 C 0 0 0 0 0 0 -5.4541 7.1914 0.1826 C 0 0 0 0 0 0 -7.4672 10.2561 0.4514 O 0 0 0 0 0 0 -7.2912 11.6606 0.5668 C 0 0 0 0 0 0 2.6611 0.4527 -0.3146 S 0 0 0 0 0 0 3.8631 1.1305 0.1924 O 0 0 0 0 0 0 2.2303 -0.8395 0.2380 O 0 0 0 0 0 0 2.8580 0.2518 -2.0256 N 0 0 0 0 0 0 1.9182 -0.6067 -2.7737 C 0 0 0 0 0 0 0.8987 0.2291 -3.5686 C 0 0 0 0 0 0 1.6016 1.2507 -4.4698 C 0 0 0 0 0 0 2.5159 2.1420 -3.6216 C 0 0 0 0 0 0 3.5272 1.3036 -2.8177 C 0 0 0 0 0 0 1.3602 6.9728 -1.1357 H 0 0 0 0 0 0 1.4677 7.0120 0.6182 H 0 0 0 0 0 0 2.4427 5.8692 -0.2956 H 0 0 0 0 0 0 2.5727 3.3229 -0.2929 H 0 0 0 0 0 0 -0.1985 0.0379 -0.0666 H 0 0 0 0 0 0 -2.1257 1.6708 0.0680 H 0 0 0 0 0 0 -3.3540 5.7469 0.1729 H 0 0 0 0 0 0 -2.9296 9.4973 0.3802 H 0 0 0 0 0 0 -4.8049 11.0109 0.5106 H 0 0 0 0 0 0 -7.5532 7.6897 0.2342 H 0 0 0 0 0 0 -5.6487 6.1328 0.0935 H 0 0 0 0 0 0 -8.2675 12.1432 0.6092 H 0 0 0 0 0 0 -6.7549 11.9214 1.4801 H 0 0 0 0 0 0 -6.7596 12.0679 -0.2943 H 0 0 0 0 0 0 2.4935 -1.2350 -3.4545 H 0 0 0 0 0 0 1.4054 -1.2876 -2.0934 H 0 0 0 0 0 0 0.2253 0.7460 -2.8848 H 0 0 0 0 0 0 0.2726 -0.4297 -4.1715 H 0 0 0 0 0 0 0.8660 1.8584 -4.9975 H 0 0 0 0 0 0 2.1881 0.7339 -5.2304 H 0 0 0 0 0 0 1.9111 2.7476 -2.9473 H 0 0 0 0 0 0 3.0486 2.8450 -4.2631 H 0 0 0 0 0 0 4.1228 1.9453 -2.1674 H 0 0 0 0 0 0 4.2326 0.8245 -3.4975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03047994 > 1.64968 > 5.84967e-05 > 1 > ZINC03047994-995 $$$$ ZINC03048006 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 5.5977 -4.8680 -0.4873 C 0 0 0 0 0 0 4.1298 -5.1773 -0.4317 C 0 0 0 0 0 0 3.5233 -6.4722 -0.5418 C 0 0 0 0 0 0 3.9652 -7.8012 -0.7183 C 0 0 0 0 0 0 3.0377 -8.8639 -0.7676 C 0 0 0 0 0 0 1.6496 -8.6261 -0.6658 C 0 0 0 0 0 0 1.1826 -7.3062 -0.4919 C 0 0 0 0 0 0 2.1258 -6.2661 -0.4328 C 0 0 0 0 0 0 1.8756 -4.9238 -0.2669 O 0 0 0 0 0 0 3.0940 -4.2752 -0.2666 C 0 0 0 0 0 0 3.0832 -2.8017 -0.0982 C 0 0 0 0 0 0 4.1331 -2.1631 -0.0582 O 0 0 0 0 0 0 1.8539 -2.2688 -0.0087 N 0 0 0 0 0 0 1.4416 -0.9178 0.1486 C 0 0 0 0 0 0 0.0677 -0.6416 -0.0259 C 0 0 0 0 0 0 -0.4231 0.6702 0.1226 C 0 0 0 0 0 0 0.4546 1.7183 0.4522 C 0 0 0 0 0 0 1.8234 1.4537 0.6355 C 0 0 0 0 0 0 2.3181 0.1430 0.4878 C 0 0 0 0 0 0 -0.0184 2.9777 0.5956 F 0 0 0 0 0 0 3.6434 -10.5371 -0.9781 S 0 0 0 0 0 0 2.5506 -11.3601 -1.5159 O 0 0 0 0 0 0 4.9458 -10.4698 -1.6566 O 0 0 0 0 0 0 3.9310 -11.0484 0.6536 N 0 0 0 0 0 0 5.1366 -10.5832 1.3690 C 0 0 0 0 0 0 4.8027 -9.4808 2.3913 C 0 0 0 0 0 0 3.6816 -9.9206 3.3398 C 0 0 0 0 0 0 2.4485 -10.3281 2.5253 C 0 0 0 0 0 0 2.7921 -11.4336 1.5105 C 0 0 0 0 0 0 5.9380 -4.4013 0.4377 H 0 0 0 0 0 0 6.1955 -5.7663 -0.6419 H 0 0 0 0 0 0 5.8247 -4.1795 -1.3021 H 0 0 0 0 0 0 5.0176 -8.0207 -0.8177 H 0 0 0 0 0 0 0.9629 -9.4602 -0.7231 H 0 0 0 0 0 0 0.1278 -7.0932 -0.4108 H 0 0 0 0 0 0 1.1283 -2.9638 -0.1020 H 0 0 0 0 0 0 -0.6244 -1.4312 -0.2799 H 0 0 0 0 0 0 -1.4737 0.8783 -0.0154 H 0 0 0 0 0 0 2.4944 2.2599 0.8921 H 0 0 0 0 0 0 3.3736 -0.0175 0.6463 H 0 0 0 0 0 0 5.5834 -11.4370 1.8794 H 0 0 0 0 0 0 5.8851 -10.2304 0.6586 H 0 0 0 0 0 0 4.5064 -8.5682 1.8750 H 0 0 0 0 0 0 5.6957 -9.2275 2.9638 H 0 0 0 0 0 0 3.4303 -9.1125 4.0274 H 0 0 0 0 0 0 4.0186 -10.7601 3.9492 H 0 0 0 0 0 0 2.0475 -9.4570 2.0072 H 0 0 0 0 0 0 1.6594 -10.6742 3.1938 H 0 0 0 0 0 0 1.9221 -11.6724 0.8976 H 0 0 0 0 0 0 3.0528 -12.3521 2.0372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03048006 > -1.05014 > 7.20359e-05 > 1 > ZINC03048006-996 $$$$ ZINC03048051 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.2012 -0.4005 0.0622 C 0 0 0 0 0 0 -2.7771 1.0384 0.1146 C 0 0 0 0 0 0 -3.6333 2.1874 0.0566 C 0 0 0 0 0 0 -5.0196 2.4303 -0.0540 C 0 0 0 0 0 0 -5.5165 3.7513 -0.0663 C 0 0 0 0 0 0 -4.6448 4.8597 0.0076 C 0 0 0 0 0 0 -3.2550 4.6431 0.1163 C 0 0 0 0 0 0 -2.7847 3.3191 0.1397 C 0 0 0 0 0 0 -1.4786 2.9014 0.2419 O 0 0 0 0 0 0 -1.4863 1.5221 0.2260 C 0 0 0 0 0 0 -0.1784 0.8326 0.3254 C 0 0 0 0 0 0 -0.0885 -0.3932 0.3450 O 0 0 0 0 0 0 0.8850 1.6363 0.3909 N 0 0 0 0 0 0 2.2607 1.1816 0.4895 C 0 0 0 0 0 0 3.2461 2.3240 0.3131 C 0 0 0 0 0 0 3.1084 3.2266 -0.7650 C 0 0 0 0 0 0 4.0245 4.2852 -0.9245 C 0 0 0 0 0 0 5.0826 4.4459 -0.0106 C 0 0 0 0 0 0 5.2268 3.5463 1.0620 C 0 0 0 0 0 0 4.3122 2.4864 1.2235 C 0 0 0 0 0 0 5.9612 5.4636 -0.1639 F 0 0 0 0 0 0 -7.2846 4.0134 -0.1925 S 0 0 0 0 0 0 -7.5155 5.3698 -0.7099 O 0 0 0 0 0 0 -7.8749 2.8402 -0.8531 O 0 0 0 0 0 0 -7.7944 3.9904 1.4646 N 0 0 0 0 0 0 -7.9222 2.7030 2.1772 C 0 0 0 0 0 0 -6.7460 2.4672 3.1430 C 0 0 0 0 0 0 -6.5577 3.6553 4.0931 C 0 0 0 0 0 0 -6.3708 4.9406 3.2788 C 0 0 0 0 0 0 -7.5533 5.1694 2.3200 C 0 0 0 0 0 0 -2.9064 -0.9319 0.9677 H 0 0 0 0 0 0 -4.2817 -0.5007 -0.0413 H 0 0 0 0 0 0 -2.7420 -0.9159 -0.7822 H 0 0 0 0 0 0 -5.7158 1.6088 -0.1305 H 0 0 0 0 0 0 -5.0552 5.8603 -0.0201 H 0 0 0 0 0 0 -2.5630 5.4692 0.1752 H 0 0 0 0 0 0 0.6987 2.6278 0.3806 H 0 0 0 0 0 0 2.4069 0.6959 1.4559 H 0 0 0 0 0 0 2.4580 0.4284 -0.2760 H 0 0 0 0 0 0 2.3054 3.1073 -1.4785 H 0 0 0 0 0 0 3.9220 4.9755 -1.7487 H 0 0 0 0 0 0 6.0423 3.6733 1.7587 H 0 0 0 0 0 0 4.4346 1.8020 2.0508 H 0 0 0 0 0 0 -8.8605 2.7100 2.7327 H 0 0 0 0 0 0 -7.9997 1.8820 1.4634 H 0 0 0 0 0 0 -5.8274 2.3004 2.5812 H 0 0 0 0 0 0 -6.9185 1.5561 3.7171 H 0 0 0 0 0 0 -5.6955 3.4887 4.7395 H 0 0 0 0 0 0 -7.4269 3.7513 4.7449 H 0 0 0 0 0 0 -5.4389 4.8854 2.7161 H 0 0 0 0 0 0 -6.2703 5.7944 3.9499 H 0 0 0 0 0 0 -7.3799 6.0532 1.7049 H 0 0 0 0 0 0 -8.4599 5.3713 2.8914 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03048051 > -14.2057 > 8.04653e-05 > 1 > ZINC03048051-997 $$$$ ZINC03051300 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.0426 -5.1373 3.5973 C 0 0 0 0 0 0 2.3064 -5.4593 2.3217 C 0 0 0 0 0 0 1.5340 -4.9340 1.1234 C 0 0 0 0 0 0 2.4144 -4.2254 0.1740 N 0 0 0 0 0 0 2.2766 -2.8008 0.1069 C 0 0 0 0 0 0 0.9941 -2.2327 -0.0787 C 0 0 0 0 0 0 0.8093 -0.8330 -0.0968 C 0 0 0 0 0 0 1.9326 0.0130 0.0504 C 0 0 0 0 0 0 3.2147 -0.5386 0.2320 C 0 0 0 0 0 0 3.3840 -1.9349 0.2659 C 0 0 0 0 0 0 4.9999 -2.5936 0.4199 S 0 0 0 0 0 0 5.0619 -3.2613 -1.2039 C 0 0 0 0 0 0 5.9787 -2.7098 -2.1209 C 0 0 0 0 0 0 6.0371 -3.1918 -3.4415 C 0 0 0 0 0 0 5.1779 -4.2295 -3.8458 C 0 0 0 0 0 0 4.2597 -4.7792 -2.9299 C 0 0 0 0 0 0 4.1744 -4.2935 -1.6042 C 0 0 0 0 0 0 3.2141 -4.9656 -0.6500 C 0 0 0 0 0 0 3.1359 -6.1968 -0.7002 O 0 0 0 0 0 0 -0.5658 -0.2693 -0.3144 C 0 0 0 0 0 0 -1.4110 -0.8847 -0.9602 O 0 0 0 0 0 0 -0.8143 0.8950 0.2901 N 0 0 0 0 0 0 -2.0737 1.6178 0.2414 C 0 0 0 0 0 0 -1.7750 3.1201 0.2506 C 0 0 1 0 0 0 -1.2448 3.4059 -0.6605 H 0 0 0 0 0 0 -2.9993 4.0145 0.4403 C 0 0 0 0 0 0 -2.4552 5.2261 1.1880 C 0 0 0 0 0 0 -1.0070 4.8549 1.5146 C 0 0 0 0 0 0 -0.9619 3.4436 1.3682 O 0 0 0 0 0 0 2.6294 -5.5494 4.4056 H 0 0 0 0 0 0 1.2415 -4.4598 3.8551 H 0 0 0 0 0 0 3.1163 -6.1438 2.1075 H 0 0 0 0 0 0 0.7347 -4.2910 1.4904 H 0 0 0 0 0 0 1.0319 -5.7695 0.6315 H 0 0 0 0 0 0 0.1328 -2.8725 -0.2150 H 0 0 0 0 0 0 1.8257 1.0873 0.0097 H 0 0 0 0 0 0 4.0731 0.1093 0.3336 H 0 0 0 0 0 0 6.6391 -1.9139 -1.8089 H 0 0 0 0 0 0 6.7435 -2.7689 -4.1410 H 0 0 0 0 0 0 5.2266 -4.6105 -4.8561 H 0 0 0 0 0 0 3.6157 -5.5886 -3.2453 H 0 0 0 0 0 0 -0.0860 1.3199 0.8443 H 0 0 0 0 0 0 -2.6529 1.3561 -0.6465 H 0 0 0 0 0 0 -2.6683 1.3345 1.1106 H 0 0 0 0 0 0 -3.4670 4.2766 -0.5092 H 0 0 0 0 0 0 -3.7491 3.5146 1.0550 H 0 0 0 0 0 0 -2.5034 6.1373 0.5907 H 0 0 0 0 0 0 -3.0273 5.3947 2.1012 H 0 0 0 0 0 0 -0.3212 5.3129 0.7998 H 0 0 0 0 0 0 -0.7086 5.1630 2.5171 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 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 18 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 20 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 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03051300 > 24_R_29_23_26_25 > 39.5543 > 9.46391e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03051300-998 $$$$ ZINC03054107 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2144 -8.1069 6.6248 C 0 0 0 0 0 0 -4.5504 -8.1500 5.8776 C 0 0 0 0 0 0 -4.6354 -7.0333 5.0094 O 0 0 0 0 0 0 -5.7321 -6.8709 4.2476 C 0 0 0 0 0 0 -6.6830 -7.6526 4.2621 O 0 0 0 0 0 0 -5.6353 -5.7141 3.4609 N 0 0 0 0 0 0 -6.7265 -5.3248 2.5625 C 0 0 0 0 0 0 -6.1999 -5.0958 1.1359 C 0 0 0 0 0 0 -5.0916 -4.1300 1.1287 N 0 0 0 0 0 0 -3.9875 -4.5228 2.0216 C 0 0 0 0 0 0 -4.4880 -4.7910 3.4554 C 0 0 0 0 0 0 -5.1783 -2.9558 0.4515 C 0 0 0 0 0 0 -6.2304 -2.5462 -0.0391 O 0 0 0 0 0 0 -3.9351 -2.1254 0.2804 C 0 0 0 0 0 0 -2.7535 -2.6814 -0.2599 C 0 0 0 0 0 0 -1.6067 -1.8827 -0.4366 C 0 0 0 0 0 0 -1.6233 -0.5136 -0.0986 C 0 0 0 0 0 0 -2.8148 0.0461 0.4148 C 0 0 0 0 0 0 -3.9626 -0.7506 0.5940 C 0 0 0 0 0 0 -0.3924 0.2757 -0.2988 C 0 0 0 0 0 0 -0.2234 1.5510 -0.7166 C 0 0 0 0 0 0 -1.2863 2.3938 -1.2919 C 0 0 0 0 0 0 -2.2723 1.9602 -1.8787 O 0 0 0 0 0 0 -1.1787 3.7275 -1.1674 N 0 0 0 0 0 0 -0.1428 4.4863 -0.5789 C 0 0 0 0 0 0 -0.3745 5.8391 -0.2534 C 0 0 0 0 0 0 0.6543 6.6107 0.3233 C 0 0 0 0 0 0 1.9172 6.0352 0.5686 C 0 0 0 0 0 0 2.1530 4.6875 0.2325 C 0 0 0 0 0 0 1.1226 3.9205 -0.3434 C 0 0 0 0 0 0 1.4116 2.2505 -0.7888 S 0 0 0 0 0 0 -3.1218 -8.9563 7.3016 H 0 0 0 0 0 0 -2.3753 -8.1400 5.9296 H 0 0 0 0 0 0 -3.1259 -7.1959 7.2170 H 0 0 0 0 0 0 -5.3797 -8.1315 6.5864 H 0 0 0 0 0 0 -4.6310 -9.0734 5.3021 H 0 0 0 0 0 0 -7.1831 -4.4104 2.9439 H 0 0 0 0 0 0 -7.5234 -6.0702 2.5345 H 0 0 0 0 0 0 -7.0265 -4.7928 0.4905 H 0 0 0 0 0 0 -5.8373 -6.0371 0.7210 H 0 0 0 0 0 0 -3.5200 -5.4209 1.6160 H 0 0 0 0 0 0 -3.1991 -3.7742 2.0873 H 0 0 0 0 0 0 -4.8136 -3.8542 3.9098 H 0 0 0 0 0 0 -3.6435 -5.1293 4.0557 H 0 0 0 0 0 0 -2.7249 -3.7236 -0.5434 H 0 0 0 0 0 0 -0.7108 -2.3247 -0.8483 H 0 0 0 0 0 0 -2.8596 1.0931 0.6739 H 0 0 0 0 0 0 -4.8715 -0.3039 0.9721 H 0 0 0 0 0 0 0.5015 -0.2340 0.0284 H 0 0 0 0 0 0 -1.9679 4.2332 -1.5341 H 0 0 0 0 0 0 -1.3383 6.2919 -0.4366 H 0 0 0 0 0 0 0.4747 7.6458 0.5773 H 0 0 0 0 0 0 2.7060 6.6277 1.0099 H 0 0 0 0 0 0 3.1218 4.2443 0.4111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 31 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 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC03054107 > 50.1326 > 7.91349e-05 > 1 > ZINC03054107-999 $$$$ ZINC03055502 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.1568 -2.8642 5.6580 C 0 0 0 0 0 0 -6.9404 -1.6955 6.2708 C 0 0 0 0 0 0 -7.6660 -0.8757 5.1863 C 0 0 0 0 0 0 -8.4386 0.3106 5.7925 C 0 0 0 0 0 0 -7.5337 1.2193 6.6457 C 0 0 0 0 0 0 -6.8018 0.3940 7.7222 C 0 0 0 0 0 0 -6.0250 -0.7882 7.1151 C 0 0 0 0 0 0 -6.5779 1.9149 5.7915 N 0 0 0 0 0 0 -6.0659 3.1303 6.0119 C 0 0 0 0 0 0 -6.3689 3.8293 6.9770 O 0 0 0 0 0 0 -5.0801 3.5832 5.0124 C 0 0 0 0 0 0 -4.2801 4.6911 4.9908 C 0 0 0 0 0 0 -3.5158 4.6191 3.7934 C 0 0 0 0 0 0 -3.9026 3.4703 3.1602 C 0 0 0 0 0 0 -4.8626 2.8331 3.8898 O 0 0 0 0 0 0 -3.5192 2.8149 1.8740 C 0 0 0 0 0 0 -1.7044 2.5260 1.7943 S 0 0 0 0 0 0 -1.3466 1.5356 2.8186 O 0 0 0 0 0 0 -1.0306 3.8325 1.7695 O 0 0 0 0 0 0 -1.4909 1.7595 0.1394 C 0 0 0 0 0 0 -0.0719 1.2462 -0.0153 C 0 0 0 0 0 0 0.9840 2.1326 -0.3196 C 0 0 0 0 0 0 2.2992 1.6450 -0.4477 C 0 0 0 0 0 0 2.5631 0.2724 -0.2730 C 0 0 0 0 0 0 1.5101 -0.6126 0.0311 C 0 0 0 0 0 0 0.1957 -0.1268 0.1604 C 0 0 0 0 0 0 -0.8158 -0.9837 0.4380 F 0 0 0 0 0 0 -5.3765 -2.5113 4.9828 H 0 0 0 0 0 0 -5.6776 -3.4645 6.4321 H 0 0 0 0 0 0 -6.8133 -3.5254 5.0916 H 0 0 0 0 0 0 -7.6965 -2.1196 6.9342 H 0 0 0 0 0 0 -8.3591 -1.5161 4.6393 H 0 0 0 0 0 0 -6.9458 -0.5125 4.4525 H 0 0 0 0 0 0 -9.2470 -0.0729 6.4169 H 0 0 0 0 0 0 -8.9198 0.8899 5.0032 H 0 0 0 0 0 0 -8.1643 1.9614 7.1409 H 0 0 0 0 0 0 -6.1268 1.0331 8.2938 H 0 0 0 0 0 0 -7.5307 0.0138 8.4390 H 0 0 0 0 0 0 -5.5635 -1.3663 7.9167 H 0 0 0 0 0 0 -5.2042 -0.4115 6.5031 H 0 0 0 0 0 0 -6.2277 1.4314 4.9797 H 0 0 0 0 0 0 -4.2515 5.4519 5.7577 H 0 0 0 0 0 0 -2.7679 5.3184 3.4444 H 0 0 0 0 0 0 -3.7992 3.4449 1.0335 H 0 0 0 0 0 0 -4.0117 1.8501 1.7763 H 0 0 0 0 0 0 -1.7152 2.5049 -0.6196 H 0 0 0 0 0 0 -2.1999 0.9388 0.0515 H 0 0 0 0 0 0 0.7962 3.1909 -0.4368 H 0 0 0 0 0 0 3.1078 2.3266 -0.6713 H 0 0 0 0 0 0 3.5724 -0.1011 -0.3665 H 0 0 0 0 0 0 1.7067 -1.6654 0.1685 H 0 0 0 0 0 0 1 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 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 8 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 M END > ZINC03055502 > -25.0316 > 8.29567e-05 > 1 > ZINC03055502-1000 $$$$ ZINC03055508 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2659 1.5766 -0.6963 C 0 0 0 0 0 0 2.5831 0.2269 -0.4470 C 0 0 0 0 0 0 1.5781 -0.6646 -0.0234 C 0 0 0 0 0 0 0.2582 -0.2084 0.1508 C 0 0 0 0 0 0 -0.0627 1.1416 -0.0991 C 0 0 0 0 0 0 0.9452 2.0346 -0.5233 C 0 0 0 0 0 0 -1.4863 1.6240 0.1047 C 0 0 0 0 0 0 -1.6294 2.4966 1.7141 S 0 0 0 0 0 0 -1.1847 1.5888 2.7800 O 0 0 0 0 0 0 -0.9973 3.8153 1.5623 O 0 0 0 0 0 0 -3.4451 2.7426 1.8801 C 0 0 0 0 0 0 -3.7784 3.4738 3.1395 C 0 0 0 0 0 0 -3.3429 4.6401 3.7056 C 0 0 0 0 0 0 -4.0790 4.7973 4.9124 C 0 0 0 0 0 0 -4.9136 3.7191 5.0058 C 0 0 0 0 0 0 -4.7428 2.9058 3.9197 O 0 0 0 0 0 0 -5.8952 3.3539 6.0449 C 0 0 0 0 0 0 -6.1520 4.1132 6.9771 O 0 0 0 0 0 0 -6.4594 2.1491 5.8951 N 0 0 0 0 0 0 -7.4529 1.5494 6.7805 C 0 0 0 0 0 0 -6.7150 0.7577 7.8850 C 0 0 0 0 0 0 -7.5691 0.1424 9.0107 C 0 0 0 0 0 0 -8.6708 1.0566 9.5838 C 0 0 0 0 0 0 -10.0941 0.7365 9.0844 C 0 0 0 0 0 0 -10.3951 1.0338 7.6016 C 0 0 0 0 0 0 -9.6621 0.1162 6.6021 C 0 0 0 0 0 0 -8.4322 0.7337 5.9074 C 0 0 0 0 0 0 -0.7078 -1.0725 0.5436 F 0 0 0 0 0 0 3.0382 2.2638 -1.0118 H 0 0 0 0 0 0 3.5969 -0.1235 -0.5750 H 0 0 0 0 0 0 1.8158 -1.6997 0.1715 H 0 0 0 0 0 0 0.7172 3.0767 -0.6990 H 0 0 0 0 0 0 -1.7774 2.3086 -0.6881 H 0 0 0 0 0 0 -2.1725 0.7796 0.1143 H 0 0 0 0 0 0 -3.7905 3.3059 1.0169 H 0 0 0 0 0 0 -3.9123 1.7604 1.8752 H 0 0 0 0 0 0 -2.5821 5.2974 3.3063 H 0 0 0 0 0 0 -4.0110 5.5953 5.6378 H 0 0 0 0 0 0 -6.1457 1.6206 5.0964 H 0 0 0 0 0 0 -8.0049 2.3693 7.2403 H 0 0 0 0 0 0 -6.1080 -0.0285 7.4346 H 0 0 0 0 0 0 -6.0045 1.4361 8.3609 H 0 0 0 0 0 0 -6.8855 -0.1129 9.8216 H 0 0 0 0 0 0 -7.9834 -0.8163 8.7046 H 0 0 0 0 0 0 -8.4298 2.1105 9.4406 H 0 0 0 0 0 0 -8.6784 0.9207 10.6663 H 0 0 0 0 0 0 -10.7932 1.3188 9.6864 H 0 0 0 0 0 0 -10.3298 -0.3061 9.3020 H 0 0 0 0 0 0 -10.2344 2.0873 7.3713 H 0 0 0 0 0 0 -11.4663 0.8811 7.4617 H 0 0 0 0 0 0 -10.3661 -0.1585 5.8155 H 0 0 0 0 0 0 -9.4070 -0.8334 7.0690 H 0 0 0 0 0 0 -8.8065 1.3952 5.1242 H 0 0 0 0 0 0 -7.8921 -0.0592 5.3884 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 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 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 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 27 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC03055508 > -9.86477 > 7.06431e-05 > 1 > ZINC03055508-1001 $$$$ ZINC03055513 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.1961 1.7219 -0.7426 C 0 0 0 0 0 0 2.5458 0.3729 -0.5374 C 0 0 0 0 0 0 1.5675 -0.5514 -0.1215 C 0 0 0 0 0 0 0.2419 -0.1284 0.0891 C 0 0 0 0 0 0 -0.1116 1.2208 -0.1167 C 0 0 0 0 0 0 0.8695 2.1466 -0.5332 C 0 0 0 0 0 0 -1.5410 1.6669 0.1260 C 0 0 0 0 0 0 -1.6725 2.4913 1.7615 S 0 0 0 0 0 0 -1.1894 1.5641 2.7934 O 0 0 0 0 0 0 -1.0709 3.8269 1.6356 O 0 0 0 0 0 0 -3.4897 2.6938 1.9668 C 0 0 0 0 0 0 -3.8158 3.3816 3.2524 C 0 0 0 0 0 0 -3.3829 4.5319 3.8522 C 0 0 0 0 0 0 -4.1085 4.6446 5.0702 C 0 0 0 0 0 0 -4.9352 3.5583 5.1361 C 0 0 0 0 0 0 -4.7691 2.7819 4.0225 O 0 0 0 0 0 0 -5.9050 3.1532 6.1718 C 0 0 0 0 0 0 -6.1571 3.8761 7.1336 O 0 0 0 0 0 0 -6.4709 1.9562 5.9897 N 0 0 0 0 0 0 -7.4392 1.3601 6.8986 C 0 0 0 0 0 0 -7.9233 0.0016 6.3672 C 0 0 0 0 0 0 -8.9803 -0.6341 7.2546 C 0 0 0 0 0 0 -10.2725 -0.7077 6.8804 C 0 0 0 0 0 0 -11.3636 -1.3681 7.7047 C 0 0 0 0 0 0 -10.7944 -2.2583 8.8218 C 0 0 0 0 0 0 -9.6341 -1.5624 9.5434 C 0 0 0 0 0 0 -8.4887 -1.2250 8.5718 C 0 0 0 0 0 0 -0.6986 -1.0237 0.4742 F 0 0 0 0 0 0 2.9480 2.4341 -1.0521 H 0 0 0 0 0 0 3.5642 0.0478 -0.6933 H 0 0 0 0 0 0 1.8302 -1.5863 0.0397 H 0 0 0 0 0 0 0.6167 3.1882 -0.6752 H 0 0 0 0 0 0 -1.8609 2.3668 -0.6420 H 0 0 0 0 0 0 -2.2091 0.8080 0.1240 H 0 0 0 0 0 0 -3.8625 3.2737 1.1263 H 0 0 0 0 0 0 -3.9362 1.7023 1.9420 H 0 0 0 0 0 0 -2.6304 5.2075 3.4675 H 0 0 0 0 0 0 -4.0389 5.4191 5.8206 H 0 0 0 0 0 0 -6.1752 1.4422 5.1745 H 0 0 0 0 0 0 -6.9785 1.2533 7.8817 H 0 0 0 0 0 0 -8.2852 2.0398 7.0191 H 0 0 0 0 0 0 -8.3331 0.1305 5.3644 H 0 0 0 0 0 0 -7.0872 -0.6926 6.2721 H 0 0 0 0 0 0 -10.5879 -0.2705 5.9439 H 0 0 0 0 0 0 -11.9881 -0.5815 8.1297 H 0 0 0 0 0 0 -12.0027 -1.9601 7.0487 H 0 0 0 0 0 0 -11.5821 -2.5193 9.5296 H 0 0 0 0 0 0 -10.4397 -3.1981 8.3958 H 0 0 0 0 0 0 -9.9999 -0.6444 10.0060 H 0 0 0 0 0 0 -9.2615 -2.1877 10.3555 H 0 0 0 0 0 0 -7.9199 -2.1268 8.3424 H 0 0 0 0 0 0 -7.7985 -0.5382 9.0612 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 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 11 36 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 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 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03055513 > -19.9353 > 0.000102943 > 1 > ZINC03055513-1002 $$$$ ZINC03067696 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.9502 -1.8954 5.9706 C 0 0 0 0 0 0 4.7550 -0.6259 5.1400 C 0 0 0 0 0 0 5.2260 -0.8769 3.8239 O 0 0 0 0 0 0 5.0879 0.1182 2.8818 C 0 0 0 0 0 0 5.4618 -0.2000 1.5616 C 0 0 0 0 0 0 5.3253 0.7436 0.5263 C 0 0 0 0 0 0 4.8163 2.0279 0.8019 C 0 0 0 0 0 0 4.4591 2.3647 2.1234 C 0 0 0 0 0 0 4.5896 1.4163 3.1563 C 0 0 0 0 0 0 4.6198 3.0203 -0.3299 C 0 0 0 0 0 0 3.6327 2.5036 -1.3722 C 0 0 0 0 0 0 2.2797 2.2486 -1.0737 C 0 0 0 0 0 0 1.4377 1.7926 -2.0097 N 0 0 0 0 0 0 1.9245 1.5850 -3.2230 C 0 0 0 0 0 0 3.1744 1.7783 -3.6144 N 0 0 0 0 0 0 4.0355 2.2403 -2.6928 C 0 0 0 0 0 0 5.3474 2.4485 -3.0666 O 0 0 0 0 0 0 5.7155 2.1629 -4.4117 C 0 0 0 0 0 0 1.8000 2.4849 0.1583 N 0 0 0 0 0 0 0.5747 1.6515 1.0313 S 0 0 0 0 0 0 -0.7175 2.1176 0.5051 O 0 0 0 0 0 0 0.9330 1.8549 2.4440 O 0 0 0 0 0 0 0.8483 -0.0649 0.5988 C 0 0 0 0 0 0 0.0752 -0.6734 -0.4078 C 0 0 0 0 0 0 0.3187 -2.0170 -0.7570 C 0 0 0 0 0 0 1.3315 -2.7469 -0.0974 C 0 0 0 0 0 0 2.1019 -2.1297 0.9116 C 0 0 0 0 0 0 1.8582 -0.7872 1.2614 C 0 0 0 0 0 0 1.5954 -4.1894 -0.4767 C 0 0 0 0 0 0 6.0025 -2.1771 6.0103 H 0 0 0 0 0 0 4.6021 -1.7503 6.9932 H 0 0 0 0 0 0 4.3953 -2.7302 5.5421 H 0 0 0 0 0 0 5.3100 0.1976 5.5919 H 0 0 0 0 0 0 3.6970 -0.3585 5.1228 H 0 0 0 0 0 0 5.8448 -1.1856 1.3410 H 0 0 0 0 0 0 5.6019 0.4734 -0.4828 H 0 0 0 0 0 0 4.0710 3.3456 2.3583 H 0 0 0 0 0 0 4.2917 1.7087 4.1517 H 0 0 0 0 0 0 5.5926 3.2301 -0.7756 H 0 0 0 0 0 0 4.2577 3.9741 0.0564 H 0 0 0 0 0 0 1.2349 1.2136 -3.9660 H 0 0 0 0 0 0 5.1561 2.7799 -5.1164 H 0 0 0 0 0 0 6.7748 2.3766 -4.5511 H 0 0 0 0 0 0 5.5537 1.1114 -4.6532 H 0 0 0 0 0 0 2.5103 2.8011 0.7927 H 0 0 0 0 0 0 -0.6878 -0.0975 -0.9122 H 0 0 0 0 0 0 -0.2726 -2.4804 -1.5338 H 0 0 0 0 0 0 2.8817 -2.6778 1.4216 H 0 0 0 0 0 0 2.4407 -0.3053 2.0324 H 0 0 0 0 0 0 0.6783 -4.6797 -0.8048 H 0 0 0 0 0 0 2.3211 -4.2384 -1.2888 H 0 0 0 0 0 0 1.9901 -4.7501 0.3712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 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 16 17 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03067696 > -122.275 > 9.0818e-05 > 1 > ZINC03067696-1003 $$$$ ZINC03069412 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9690 2.2283 0.2170 C 0 0 0 0 0 0 -0.1477 1.3545 0.2956 O 0 0 0 0 0 0 0.0689 -0.0064 0.2005 C 0 0 0 0 0 0 1.3494 -0.5743 0.0053 C 0 0 0 0 0 0 1.5119 -1.9665 -0.0858 C 0 0 0 0 0 0 0.4024 -2.8353 0.0259 C 0 0 0 0 0 0 -0.8920 -2.2803 0.2112 C 0 0 0 0 0 0 -1.0502 -0.8685 0.2991 C 0 0 0 0 0 0 -2.3400 -0.3201 0.4866 C 0 0 0 0 0 0 -3.4682 -1.1532 0.5880 C 0 0 0 0 0 0 -3.3174 -2.5473 0.5048 C 0 0 0 0 0 0 -2.0398 -3.1070 0.3189 C 0 0 0 0 0 0 0.5399 -4.2485 -0.0914 N 0 0 0 0 0 0 1.6004 -5.0301 0.1700 C 0 0 0 0 0 0 2.7230 -4.6290 0.4688 O 0 0 0 0 0 0 1.3458 -6.5001 -0.0037 C 0 0 0 0 0 0 0.1223 -7.0828 0.4086 C 0 0 0 0 0 0 -0.0906 -8.4684 0.2581 C 0 0 0 0 0 0 0.9237 -9.2761 -0.2910 C 0 0 0 0 0 0 2.1441 -8.7090 -0.7034 C 0 0 0 0 0 0 2.3569 -7.3242 -0.5487 C 0 0 0 0 0 0 0.6552 -11.0385 -0.4709 S 0 0 0 0 0 0 -0.7944 -11.2841 -0.4997 O 0 0 0 0 0 0 1.5208 -11.5319 -1.5521 O 0 0 0 0 0 0 1.2613 -11.6923 1.0181 N 0 0 0 0 0 0 2.7178 -11.8246 1.2228 C 0 0 0 0 0 0 3.2626 -10.7199 2.1469 C 0 0 0 0 0 0 2.4825 -10.6618 3.4656 C 0 0 0 0 0 0 0.9892 -10.4714 3.1748 C 0 0 0 0 0 0 0.4557 -11.5808 2.2502 C 0 0 0 0 0 0 1.6835 2.0365 1.0186 H 0 0 0 0 0 0 1.4732 2.1457 -0.7468 H 0 0 0 0 0 0 0.6270 3.2579 0.3214 H 0 0 0 0 0 0 2.2334 0.0372 -0.0843 H 0 0 0 0 0 0 2.5087 -2.3454 -0.2542 H 0 0 0 0 0 0 -2.4739 0.7498 0.5543 H 0 0 0 0 0 0 -4.4477 -0.7201 0.7313 H 0 0 0 0 0 0 -4.1839 -3.1879 0.5857 H 0 0 0 0 0 0 -1.9698 -4.1816 0.2680 H 0 0 0 0 0 0 -0.2976 -4.7474 -0.3373 H 0 0 0 0 0 0 -0.6541 -6.4803 0.8577 H 0 0 0 0 0 0 -1.0202 -8.9233 0.5693 H 0 0 0 0 0 0 2.9105 -9.3425 -1.1265 H 0 0 0 0 0 0 3.2999 -6.8895 -0.8521 H 0 0 0 0 0 0 2.9158 -12.8037 1.6605 H 0 0 0 0 0 0 3.2373 -11.8123 0.2638 H 0 0 0 0 0 0 3.2093 -9.7527 1.6478 H 0 0 0 0 0 0 4.3196 -10.8976 2.3486 H 0 0 0 0 0 0 2.8534 -9.8469 4.0880 H 0 0 0 0 0 0 2.6363 -11.5834 4.0282 H 0 0 0 0 0 0 0.8264 -9.4944 2.7204 H 0 0 0 0 0 0 0.4266 -10.4692 4.1091 H 0 0 0 0 0 0 -0.5915 -11.4031 2.0026 H 0 0 0 0 0 0 0.4849 -12.5401 2.7681 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 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 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03069412 > 16.3586 > 0.000113698 > 1 > ZINC03069412-1004 $$$$ ZINC03173125 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.5884 5.6892 3.1632 C 0 0 0 0 0 0 1.5035 6.8849 2.8039 C 0 0 0 0 0 0 0.9214 7.7015 1.6072 C 0 0 0 0 0 0 1.4523 7.2756 0.2169 C 0 0 1 0 0 0 1.0175 7.8936 -0.5711 H 0 0 0 0 0 0 2.9747 7.3922 0.2284 C 0 0 0 0 0 0 3.3319 6.1449 1.0285 C 0 0 1 0 0 0 2.9646 6.4042 2.5190 C 0 0 0 0 0 0 2.4135 5.1021 0.3695 C 0 0 0 0 0 0 1.2152 5.8506 -0.0246 N 0 0 0 0 0 0 0.0304 5.3444 -0.4345 C 0 0 0 0 0 0 -0.9507 6.0466 -0.6711 O 0 0 0 0 0 0 -0.1041 3.8510 -0.5013 C 0 0 0 0 0 0 0.7153 3.0697 -1.3496 C 0 0 0 0 0 0 0.5783 1.6661 -1.3783 C 0 0 0 0 0 0 -0.3788 1.0351 -0.5583 C 0 0 0 0 0 0 -1.2075 1.8159 0.2699 C 0 0 0 0 0 0 -1.0893 3.2177 0.2849 C 0 0 0 0 0 0 -2.3942 1.0228 1.3515 S 0 0 0 0 0 0 -3.5172 1.9444 1.5728 O 0 0 0 0 0 0 -2.6202 -0.3575 0.9024 O 0 0 0 0 0 0 -1.5326 0.9253 2.8272 N 0 0 1 0 0 0 -1.2533 2.1504 3.5697 C 0 0 0 0 0 0 -0.8600 1.8609 5.0036 C 0 0 0 0 0 0 -1.6320 2.3636 6.0720 C 0 0 0 0 0 0 -1.2587 2.0912 7.4027 C 0 0 0 0 0 0 -0.1140 1.3153 7.6695 C 0 0 0 0 0 0 0.6576 0.8103 6.6051 C 0 0 0 0 0 0 0.2849 1.0825 5.2743 C 0 0 0 0 0 0 4.8164 5.7647 0.9023 C 0 0 0 0 0 0 1.5196 7.7951 4.0495 C 0 0 0 0 0 0 0.9531 5.1628 4.0463 H 0 0 0 0 0 0 -0.4260 6.0217 3.3874 H 0 0 0 0 0 0 0.5090 4.9510 2.3719 H 0 0 0 0 0 0 1.1648 8.7577 1.7318 H 0 0 0 0 0 0 -0.1693 7.6655 1.6170 H 0 0 0 0 0 0 3.3704 7.3393 -0.7876 H 0 0 0 0 0 0 3.3360 8.3182 0.6789 H 0 0 0 0 0 0 3.1855 5.5176 3.1152 H 0 0 0 0 0 0 3.6580 7.1625 2.8868 H 0 0 0 0 0 0 2.1988 4.2660 1.0360 H 0 0 0 0 0 0 2.8805 4.6966 -0.5284 H 0 0 0 0 0 0 1.4485 3.5458 -1.9855 H 0 0 0 0 0 0 1.2085 1.0727 -2.0257 H 0 0 0 0 0 0 -0.4856 -0.0403 -0.5590 H 0 0 0 0 0 0 -1.7416 3.8011 0.9199 H 0 0 0 0 0 0 -1.9116 0.1886 3.4192 H 0 0 0 0 0 0 -0.4490 2.6984 3.0788 H 0 0 0 0 0 0 -2.1337 2.7952 3.5540 H 0 0 0 0 0 0 -2.5140 2.9575 5.8783 H 0 0 0 0 0 0 -1.8520 2.4763 8.2196 H 0 0 0 0 0 0 0.1708 1.1057 8.6905 H 0 0 0 0 0 0 1.5343 0.2128 6.8094 H 0 0 0 0 0 0 0.8772 0.6910 4.4594 H 0 0 0 0 0 0 5.4609 6.5455 1.3077 H 0 0 0 0 0 0 5.0346 4.8428 1.4424 H 0 0 0 0 0 0 5.1051 5.6128 -0.1383 H 0 0 0 0 0 0 2.1423 8.6777 3.8970 H 0 0 0 0 0 0 0.5179 8.1470 4.2999 H 0 0 0 0 0 0 1.9104 7.2716 4.9231 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 30 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 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 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03173125 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > 31.4213 > 0.000103382 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > 22_R_19_23_47 > 4_S_10_6_3_5 > 7_R_9_6_8_30 > 22_R_19_23_47 > ZINC03173125-1005 $$$$ ZINC03182285 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.3388 4.5733 2.0463 C 0 0 0 0 0 0 5.9764 4.6492 1.5337 N 0 0 0 0 0 0 5.0362 5.3165 2.2377 C 0 0 0 0 0 0 4.1692 6.2252 1.5915 C 0 0 0 0 0 0 3.1816 6.9144 2.3212 C 0 0 0 0 0 0 3.0559 6.7069 3.7076 C 0 0 0 0 0 0 3.9230 5.8129 4.3634 C 0 0 0 0 0 0 4.9105 5.1237 3.6326 C 0 0 0 0 0 0 5.6837 3.8135 0.0335 S 0 0 0 0 0 0 6.6691 2.7220 -0.0126 O 0 0 0 0 0 0 5.6462 4.8531 -1.0057 O 0 0 0 0 0 0 4.0513 3.1050 0.2507 C 0 0 0 0 0 0 2.9354 3.6915 -0.3757 C 0 0 0 0 0 0 1.6547 3.1366 -0.1780 C 0 0 0 0 0 0 1.4864 1.9897 0.6316 C 0 0 0 0 0 0 2.6163 1.4167 1.2659 C 0 0 0 0 0 0 3.8977 1.9719 1.0714 C 0 0 0 0 0 0 0.1090 1.4260 0.8425 C 0 0 0 0 0 0 -0.8644 2.1755 0.8704 O 0 0 0 0 0 0 0.0663 0.0855 0.8927 N 0 0 0 0 0 0 -1.0377 -0.7665 1.1252 C 0 0 0 0 0 0 -2.2365 -0.3558 1.5515 N 0 0 0 0 0 0 -3.1245 -1.4200 1.7078 C 0 0 0 0 0 0 -2.5830 -2.6433 1.4108 C 0 0 0 0 0 0 -0.9156 -2.5115 0.9229 S 0 0 0 0 0 0 -3.3213 -3.9372 1.5006 C 0 0 0 0 0 0 -4.6150 -3.7902 2.3291 C 0 0 0 0 0 0 -5.3825 -2.4911 1.9891 C 0 0 0 0 0 0 -4.5285 -1.2187 2.1917 C 0 0 0 0 0 0 8.0523 4.6370 1.2234 H 0 0 0 0 0 0 7.5637 5.3874 2.7362 H 0 0 0 0 0 0 7.4996 3.6234 2.5561 H 0 0 0 0 0 0 4.2606 6.4071 0.5302 H 0 0 0 0 0 0 2.5223 7.6048 1.8155 H 0 0 0 0 0 0 2.2969 7.2353 4.2672 H 0 0 0 0 0 0 3.8293 5.6532 5.4277 H 0 0 0 0 0 0 5.5607 4.4340 4.1501 H 0 0 0 0 0 0 3.0665 4.5670 -0.9953 H 0 0 0 0 0 0 0.7943 3.5937 -0.6482 H 0 0 0 0 0 0 2.5105 0.5630 1.9198 H 0 0 0 0 0 0 4.7670 1.5470 1.5527 H 0 0 0 0 0 0 0.9432 -0.3769 0.7280 H 0 0 0 0 0 0 -3.5720 -4.2686 0.4923 H 0 0 0 0 0 0 -2.6840 -4.7100 1.9316 H 0 0 0 0 0 0 -4.3558 -3.7675 3.3887 H 0 0 0 0 0 0 -5.2518 -4.6645 2.1897 H 0 0 0 0 0 0 -6.3030 -2.4201 2.5690 H 0 0 0 0 0 0 -5.6852 -2.5420 0.9424 H 0 0 0 0 0 0 -4.5065 -0.9652 3.2518 H 0 0 0 0 0 0 -4.9926 -0.3711 1.6863 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 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03182285 > 2.03559 > 8.72541e-05 > 1 > ZINC03182285-1006 $$$$ ZINC03182771 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.1459 -0.3297 0.9634 C 0 0 0 0 0 0 -2.0047 0.7915 1.9717 C 0 0 0 0 0 0 -1.3970 2.0072 1.6011 C 0 0 0 0 0 0 -1.2695 3.0499 2.5399 C 0 0 0 0 0 0 -1.7469 2.8955 3.8616 C 0 0 0 0 0 0 -2.3570 1.6716 4.2216 C 0 0 0 0 0 0 -2.4863 0.6274 3.2853 C 0 0 0 0 0 0 -1.6143 3.9902 4.8373 C 0 0 0 0 0 0 -1.1670 5.2750 4.6225 C 0 0 0 0 0 0 -1.1710 6.2506 6.0674 S 0 0 0 0 0 0 -1.7919 4.8585 6.9440 C 0 0 0 0 0 0 -1.9663 3.7822 6.1793 N 0 0 0 0 0 0 -2.1152 4.7742 8.3122 N 0 0 0 0 0 0 -1.9949 5.7177 9.2556 C 0 0 0 0 0 0 -1.5135 6.8324 9.0589 O 0 0 0 0 0 0 -2.4818 5.3249 10.6637 C 0 0 1 0 0 0 -1.6889 4.7220 11.1067 H 0 0 0 0 0 0 -2.7766 6.5236 11.5880 C 0 0 0 0 0 0 -4.2803 6.7422 11.4471 C 0 0 0 0 0 0 -4.8275 5.3235 11.2959 C 0 0 0 0 0 0 -3.7447 4.5666 10.6612 N 0 0 2 0 0 0 -3.7407 2.8459 10.7045 S 0 0 0 0 0 0 -5.1330 2.4128 10.5249 O 0 0 0 0 0 0 -2.6863 2.4138 9.7761 O 0 0 0 0 0 0 -3.2286 2.4778 12.3832 C 0 0 0 0 0 0 -1.8627 2.2936 12.6733 C 0 0 0 0 0 0 -1.4613 2.0164 13.9953 C 0 0 0 0 0 0 -2.4259 1.9176 15.0210 C 0 0 0 0 0 0 -3.7938 2.0961 14.7219 C 0 0 0 0 0 0 -4.1968 2.3735 13.4004 C 0 0 0 0 0 0 -1.9934 1.6191 16.4419 C 0 0 0 0 0 0 -2.1143 -1.3019 1.4562 H 0 0 0 0 0 0 -1.3396 -0.2988 0.2301 H 0 0 0 0 0 0 -3.0956 -0.2426 0.4352 H 0 0 0 0 0 0 -1.0257 2.1460 0.5960 H 0 0 0 0 0 0 -0.7970 3.9697 2.2330 H 0 0 0 0 0 0 -2.7333 1.5267 5.2242 H 0 0 0 0 0 0 -2.9578 -0.2978 3.5837 H 0 0 0 0 0 0 -0.8360 5.7147 3.6962 H 0 0 0 0 0 0 -2.4869 3.8827 8.6224 H 0 0 0 0 0 0 -2.5364 6.2544 12.6171 H 0 0 0 0 0 0 -2.2073 7.4250 11.3570 H 0 0 0 0 0 0 -4.4861 7.3182 10.5432 H 0 0 0 0 0 0 -4.7144 7.2770 12.2923 H 0 0 0 0 0 0 -5.7345 5.2804 10.6908 H 0 0 0 0 0 0 -5.0512 4.8924 12.2720 H 0 0 0 0 0 0 -1.1319 2.3619 11.8805 H 0 0 0 0 0 0 -0.4126 1.8759 14.2164 H 0 0 0 0 0 0 -4.5384 2.0172 15.5015 H 0 0 0 0 0 0 -5.2417 2.5042 13.1585 H 0 0 0 0 0 0 -2.7694 1.0736 16.9799 H 0 0 0 0 0 0 -1.0880 1.0113 16.4547 H 0 0 0 0 0 0 -1.7916 2.5469 16.9777 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 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 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03182771 > 16_R_21_14_18_17 > -28.9415 > 7.76308e-05 > 1 > 16_R_21_14_18_17 > 21_S_22_16_20 > 16_R_21_14_18_17 > 21_S_22_16_20 > ZINC03182771-1007 $$$$ ZINC03186025 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.4372 -8.7611 0.7811 C 0 0 0 0 0 0 -6.4881 -7.3587 0.5699 O 0 0 0 0 0 0 -5.3021 -6.6728 0.4070 C 0 0 0 0 0 0 -4.0288 -7.2920 0.4335 C 0 0 0 0 0 0 -2.8586 -6.5307 0.2598 C 0 0 0 0 0 0 -2.9316 -5.1372 0.0577 C 0 0 0 0 0 0 -4.2023 -4.5214 0.0306 C 0 0 0 0 0 0 -5.3891 -5.2767 0.2041 C 0 0 0 0 0 0 -6.6543 -4.7257 0.1862 O 0 0 0 0 0 0 -6.7814 -3.3243 0.0010 C 0 0 0 0 0 0 -1.7047 -4.3477 -0.1300 C 0 0 0 0 0 0 -0.4344 -4.8037 -0.4024 C 0 0 0 0 0 0 0.7371 -3.5207 -0.5427 S 0 0 0 0 0 0 -0.5569 -2.3754 -0.2189 C 0 0 0 0 0 0 -1.7460 -2.9481 -0.0335 N 0 0 0 0 0 0 -0.4705 -0.9717 -0.1459 N 0 0 0 0 0 0 0.6131 -0.2009 -0.3090 C 0 0 0 0 0 0 1.7589 -0.6209 -0.4598 O 0 0 0 0 0 0 0.3506 1.2740 -0.1975 C 0 0 0 0 0 0 -0.8429 1.8459 -0.6953 C 0 0 0 0 0 0 -1.0672 3.2324 -0.5923 C 0 0 0 0 0 0 -0.0988 4.0788 -0.0010 C 0 0 0 0 0 0 1.1019 3.5038 0.4800 C 0 0 0 0 0 0 1.3242 2.1173 0.3775 C 0 0 0 0 0 0 -0.3239 5.4908 0.1006 N 0 0 0 0 0 0 -0.1017 6.2219 1.2062 C 0 0 0 0 0 0 0.2992 5.8130 2.2951 O 0 0 0 0 0 0 -0.4260 7.6905 0.9826 C 0 0 0 0 0 0 -0.8987 7.7204 -0.4701 C 0 0 0 0 0 0 -0.7802 6.2662 -0.8980 C 0 0 0 0 0 0 -1.0813 5.9066 -2.0355 O 0 0 0 0 0 0 -5.8913 -9.0076 1.6927 H 0 0 0 0 0 0 -7.4517 -9.1438 0.8916 H 0 0 0 0 0 0 -5.9818 -9.2758 -0.0660 H 0 0 0 0 0 0 -3.9216 -8.3542 0.5876 H 0 0 0 0 0 0 -1.9023 -7.0298 0.2914 H 0 0 0 0 0 0 -4.2477 -3.4562 -0.1295 H 0 0 0 0 0 0 -6.3805 -3.0117 -0.9641 H 0 0 0 0 0 0 -7.8371 -3.0544 0.0215 H 0 0 0 0 0 0 -6.2843 -2.7697 0.7980 H 0 0 0 0 0 0 -0.1107 -5.8233 -0.5365 H 0 0 0 0 0 0 -1.3318 -0.4911 0.0473 H 0 0 0 0 0 0 -1.5923 1.2332 -1.1751 H 0 0 0 0 0 0 -1.9886 3.6407 -0.9835 H 0 0 0 0 0 0 1.8670 4.1193 0.9320 H 0 0 0 0 0 0 2.2500 1.6966 0.7454 H 0 0 0 0 0 0 0.4645 8.2997 1.1384 H 0 0 0 0 0 0 -1.2031 8.0137 1.6754 H 0 0 0 0 0 0 -0.2654 8.3490 -1.0962 H 0 0 0 0 0 0 -1.9319 8.0558 -0.5601 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 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 2 0 0 0 M END > ZINC03186025 > 9.259 > 0.00010979 > 1 > ZINC03186025-1008 $$$$ ZINC03187175 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.6090 -0.6858 -1.2602 C 0 0 0 0 0 0 1.9105 -2.0559 -1.1205 C 0 0 0 0 0 0 0.9917 -2.9135 -0.4851 C 0 0 0 0 0 0 -0.2242 -2.4116 0.0160 C 0 0 0 0 0 0 -0.5260 -1.0421 -0.1278 C 0 0 0 0 0 0 0.3919 -0.1679 -0.7532 C 0 0 0 0 0 0 0.0477 1.2870 -0.9032 C 0 0 0 0 0 0 -1.1158 1.6267 -1.1035 O 0 0 0 0 0 0 1.0855 2.1121 -0.7029 N 0 0 0 0 0 0 1.1598 3.5207 -0.7993 C 0 0 0 0 0 0 2.3512 4.1270 -0.3137 C 0 0 0 0 0 0 3.5723 3.6103 0.2990 C 0 0 0 0 0 0 4.4334 4.6371 0.6201 C 0 0 0 0 0 0 3.8599 6.2252 0.2096 S 0 0 0 0 0 0 2.3762 5.5523 -0.4355 C 0 0 0 0 0 0 1.4020 6.3368 -0.9683 N 0 0 0 0 0 0 0.3652 5.6236 -1.3887 C 0 0 0 0 0 0 0.2038 4.3064 -1.3398 N 0 0 0 0 0 0 5.7627 4.4616 1.2798 C 0 0 0 0 0 0 5.8923 3.0841 1.9485 C 0 0 0 0 0 0 5.3809 1.9681 1.0209 C 0 0 0 0 0 0 3.9085 2.1710 0.6103 C 0 0 0 0 0 0 1.3772 -4.6562 -0.3131 S 0 0 0 0 0 0 2.8326 -4.8248 -0.4362 O 0 0 0 0 0 0 0.6451 -5.1855 0.8465 O 0 0 0 0 0 0 0.6667 -5.3528 -1.7238 N 0 0 0 0 0 0 -0.7850 -5.5172 -1.8345 C 0 0 0 0 0 0 -1.1103 -5.1810 -3.2918 C 0 0 0 0 0 0 0.1764 -5.5259 -4.0373 C 0 0 0 0 0 0 1.2775 -5.1607 -3.0403 C 0 0 0 0 0 0 2.3123 -0.0456 -1.7735 H 0 0 0 0 0 0 2.8377 -2.4601 -1.5015 H 0 0 0 0 0 0 -0.9170 -3.0804 0.5064 H 0 0 0 0 0 0 -1.4649 -0.6573 0.2480 H 0 0 0 0 0 0 1.9390 1.6667 -0.4178 H 0 0 0 0 0 0 -0.4470 6.1832 -1.8293 H 0 0 0 0 0 0 6.5457 4.5765 0.5294 H 0 0 0 0 0 0 5.9263 5.2490 2.0166 H 0 0 0 0 0 0 6.9267 2.9031 2.2424 H 0 0 0 0 0 0 5.3032 3.0739 2.8667 H 0 0 0 0 0 0 6.0009 1.9630 0.1231 H 0 0 0 0 0 0 5.5112 0.9895 1.4847 H 0 0 0 0 0 0 3.7052 1.5274 -0.2451 H 0 0 0 0 0 0 3.2698 1.8209 1.4229 H 0 0 0 0 0 0 -1.0384 -6.5510 -1.5957 H 0 0 0 0 0 0 -1.3167 -4.8726 -1.1341 H 0 0 0 0 0 0 -1.3185 -4.1143 -3.3866 H 0 0 0 0 0 0 -1.9771 -5.7263 -3.6665 H 0 0 0 0 0 0 0.2728 -4.9984 -4.9868 H 0 0 0 0 0 0 0.2080 -6.5968 -4.2436 H 0 0 0 0 0 0 1.5713 -4.1172 -3.1567 H 0 0 0 0 0 0 2.1701 -5.7793 -3.1451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 23 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 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 41 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03187175 > -17.7196 > 7.38447e-05 > 1 > ZINC03187175-1009 $$$$ ZINC03188928 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.5437 1.6699 -2.8370 C 0 0 0 0 0 0 -1.4190 0.8115 -1.8963 C 0 0 0 0 0 0 -2.3632 -0.1244 -2.7194 C 0 0 0 0 0 0 -1.8453 -1.5653 -2.9223 C 0 0 2 0 0 0 -2.5695 -2.1786 -3.4610 H 0 0 0 0 0 0 -1.4972 -2.1728 -1.5661 C 0 0 0 0 0 0 -0.1801 -1.4513 -1.2734 C 0 0 2 0 0 0 -0.5199 0.0176 -0.8909 C 0 0 0 0 0 0 0.5436 -1.5662 -2.6324 C 0 0 0 0 0 0 -0.5507 -1.5662 -3.6014 N 0 0 1 0 0 0 -0.3278 -1.8202 -5.2950 S 0 0 0 0 0 0 0.9277 -2.5680 -5.4577 O 0 0 0 0 0 0 -1.5962 -2.3329 -5.8339 O 0 0 0 0 0 0 -0.0875 -0.1563 -5.9061 C 0 0 0 0 0 0 -1.2086 0.6436 -6.1959 C 0 0 0 0 0 0 -1.0258 1.9767 -6.6146 C 0 0 0 0 0 0 0.2797 2.5091 -6.7480 C 0 0 0 0 0 0 1.3973 1.6803 -6.5009 C 0 0 0 0 0 0 1.2160 0.3499 -6.0712 C 0 0 0 0 0 0 0.4879 3.9358 -7.1635 C 0 0 0 0 0 0 1.4063 4.2565 -7.9147 O 0 0 0 0 0 0 -0.3448 4.8038 -6.5739 N 0 0 0 0 0 0 -0.3316 6.1500 -6.7578 N 0 0 0 0 0 0 -1.0482 6.9084 -5.9980 C 0 0 0 0 0 0 -1.8092 6.4772 -4.8073 C 0 0 0 0 0 0 -3.1199 6.9460 -4.6035 C 0 0 0 0 0 0 -3.8251 6.5150 -3.4672 C 0 0 0 0 0 0 -3.3021 5.6762 -2.5537 N 0 0 0 0 0 0 -2.0410 5.2451 -2.7324 C 0 0 0 0 0 0 -1.2597 5.6067 -3.8415 C 0 0 0 0 0 0 0.6180 -2.1274 -0.1464 C 0 0 0 0 0 0 -2.2922 1.8040 -1.0993 C 0 0 0 0 0 0 -1.1540 2.2528 -3.5270 H 0 0 0 0 0 0 0.0720 2.3746 -2.2772 H 0 0 0 0 0 0 0.1326 1.0709 -3.4390 H 0 0 0 0 0 0 -2.6076 0.3252 -3.6813 H 0 0 0 0 0 0 -3.3219 -0.2108 -2.2058 H 0 0 0 0 0 0 -2.2648 -2.0079 -0.8087 H 0 0 0 0 0 0 -1.3458 -3.2496 -1.6611 H 0 0 0 0 0 0 -1.0255 -0.0178 0.0754 H 0 0 0 0 0 0 0.4010 0.5697 -0.6988 H 0 0 0 0 0 0 1.0819 -2.5114 -2.7236 H 0 0 0 0 0 0 1.2536 -0.7619 -2.8217 H 0 0 0 0 0 0 -2.1993 0.2276 -6.0826 H 0 0 0 0 0 0 -1.8938 2.5811 -6.8369 H 0 0 0 0 0 0 2.3971 2.0739 -6.6264 H 0 0 0 0 0 0 2.0663 -0.2824 -5.8588 H 0 0 0 0 0 0 -1.0098 4.4550 -5.8999 H 0 0 0 0 0 0 -1.1052 7.9664 -6.2568 H 0 0 0 0 0 0 -3.5911 7.6188 -5.3059 H 0 0 0 0 0 0 -4.8360 6.8507 -3.2888 H 0 0 0 0 0 0 -1.6418 4.5917 -1.9711 H 0 0 0 0 0 0 -0.2440 5.2451 -3.9213 H 0 0 0 0 0 0 1.5716 -1.6246 0.0171 H 0 0 0 0 0 0 0.0681 -2.1115 0.7950 H 0 0 0 0 0 0 0.8328 -3.1707 -0.3811 H 0 0 0 0 0 0 -2.9491 1.2886 -0.3972 H 0 0 0 0 0 0 -1.6833 2.4980 -0.5186 H 0 0 0 0 0 0 -2.9293 2.3966 -1.7575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03188928 > 4_R_10_6_3_5 > 7_S_9_6_8_31 > 11.1807 > 0.000104591 > 1 > 4_R_10_6_3_5 > 7_S_9_6_8_31 > 10_R_11_4_9 > 4_R_10_6_3_5 > 7_S_9_6_8_31 > 10_R_11_4_9 > ZINC03188928-1010 $$$$ ZINC03196539 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.4096 -0.1363 3.2433 C 0 0 0 0 0 0 -1.9865 1.1851 2.6694 C 0 0 0 0 0 0 -2.6146 2.0460 1.7215 C 0 0 0 0 0 0 -1.7554 3.0878 1.5183 C 0 0 0 0 0 0 -0.6608 2.8368 2.3347 N 0 0 0 0 0 0 -0.8209 1.6893 3.0375 N 0 0 0 0 0 0 0.5153 3.6024 2.5199 C 0 0 0 0 0 0 1.2374 4.0963 1.4113 C 0 0 0 0 0 0 2.4059 4.8587 1.6085 C 0 0 0 0 0 0 2.8614 5.1258 2.9142 C 0 0 0 0 0 0 2.1522 4.6247 4.0231 C 0 0 0 0 0 0 0.9842 3.8620 3.8258 C 0 0 0 0 0 0 -1.8886 4.2983 0.6498 C 0 0 0 0 0 0 -3.8515 1.8853 1.0459 N 0 0 0 0 0 0 -4.9712 1.3186 1.5173 C 0 0 0 0 0 0 -5.1226 0.9385 2.6752 O 0 0 0 0 0 0 -6.1186 1.2839 0.5466 C 0 0 0 0 0 0 -5.9004 1.0858 -0.8392 C 0 0 0 0 0 0 -6.9913 1.0381 -1.7316 C 0 0 0 0 0 0 -8.3038 1.1786 -1.2410 C 0 0 0 0 0 0 -8.5353 1.3507 0.1367 C 0 0 0 0 0 0 -7.4434 1.4014 1.0269 C 0 0 0 0 0 0 -9.6894 1.1220 -2.3786 S 0 0 0 0 0 0 -9.2518 0.4603 -3.6164 O 0 0 0 0 0 0 -10.8794 0.6630 -1.6480 O 0 0 0 0 0 0 -9.9433 2.7860 -2.7621 N 0 0 0 0 0 0 -10.5707 3.6969 -1.8019 C 0 0 0 0 0 0 -9.8202 5.0207 -1.9665 C 0 0 0 0 0 0 -9.3281 4.9804 -3.4113 C 0 0 0 0 0 0 -9.0210 3.5003 -3.6455 C 0 0 0 0 0 0 -3.0671 0.0060 4.1007 H 0 0 0 0 0 0 -2.9429 -0.7351 2.5060 H 0 0 0 0 0 0 -1.5510 -0.7180 3.5789 H 0 0 0 0 0 0 0.9067 3.8794 0.4072 H 0 0 0 0 0 0 2.9576 5.2323 0.7581 H 0 0 0 0 0 0 3.7597 5.7072 3.0661 H 0 0 0 0 0 0 2.5045 4.8197 5.0256 H 0 0 0 0 0 0 0.4427 3.4710 4.6755 H 0 0 0 0 0 0 -1.4029 4.1402 -0.3126 H 0 0 0 0 0 0 -1.4391 5.1721 1.1221 H 0 0 0 0 0 0 -2.9366 4.5327 0.4663 H 0 0 0 0 0 0 -3.9290 2.3051 0.1353 H 0 0 0 0 0 0 -4.9015 0.9493 -1.2282 H 0 0 0 0 0 0 -6.8338 0.8821 -2.7894 H 0 0 0 0 0 0 -9.5489 1.4330 0.5020 H 0 0 0 0 0 0 -7.6226 1.5244 2.0867 H 0 0 0 0 0 0 -11.6264 3.7996 -2.0568 H 0 0 0 0 0 0 -10.5089 3.3110 -0.7840 H 0 0 0 0 0 0 -8.9682 5.0485 -1.2858 H 0 0 0 0 0 0 -10.4463 5.8884 -1.7557 H 0 0 0 0 0 0 -8.4662 5.6249 -3.5865 H 0 0 0 0 0 0 -10.1273 5.2995 -4.0822 H 0 0 0 0 0 0 -7.9939 3.2686 -3.3624 H 0 0 0 0 0 0 -9.1657 3.1934 -4.6826 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 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 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 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 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03196539 > 10.8939 > 4.88044e-05 > 1 > ZINC03196539-1011 $$$$ ZINC03204364 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.0796 -0.3426 1.9292 C 0 0 0 0 0 0 -1.2031 0.9159 1.0666 C 0 0 1 0 0 0 -1.1810 1.7873 1.7242 H 0 0 0 0 0 0 -0.0697 1.0252 0.0300 C 0 0 0 0 0 0 -0.3052 2.1423 -0.8981 N 0 0 0 0 0 0 -1.6708 2.2260 -1.4403 C 0 0 0 0 0 0 -2.7219 2.0536 -0.3283 C 0 0 2 0 0 0 -2.6786 2.9081 0.3499 H 0 0 0 0 0 0 -2.4568 0.8614 0.3993 O 0 0 0 0 0 0 -4.1437 1.9522 -0.8863 C 0 0 0 0 0 0 0.9998 2.6635 -1.8933 S 0 0 0 0 0 0 0.5648 3.8900 -2.5767 O 0 0 0 0 0 0 2.2133 2.6501 -1.0635 O 0 0 0 0 0 0 1.1251 1.3486 -3.1051 C 0 0 0 0 0 0 1.9850 0.2593 -2.8669 C 0 0 0 0 0 0 2.0765 -0.7804 -3.8151 C 0 0 0 0 0 0 1.3160 -0.7268 -5.0090 C 0 0 0 0 0 0 0.4489 0.3679 -5.2290 C 0 0 0 0 0 0 0.3581 1.4096 -4.2838 C 0 0 0 0 0 0 1.3843 -1.8346 -6.0222 C 0 0 0 0 0 0 0.3840 -2.1463 -6.6644 O 0 0 0 0 0 0 2.6116 -2.3523 -6.1988 N 0 0 0 0 0 0 3.0316 -3.4156 -7.0432 C 0 0 0 0 0 0 4.4140 -3.5423 -7.2870 C 0 0 0 0 0 0 4.9097 -4.5809 -8.0984 C 0 0 0 0 0 0 4.0334 -5.5269 -8.6830 C 0 0 0 0 0 0 2.6491 -5.3990 -8.4246 C 0 0 0 0 0 0 2.1502 -4.3620 -7.6141 C 0 0 0 0 0 0 4.5349 -6.6753 -9.5774 C 0 0 0 0 0 0 3.8963 -6.5557 -10.9752 C 0 0 0 0 0 0 6.0682 -6.6705 -9.7601 C 0 0 0 0 0 0 4.1419 -8.0268 -8.9491 C 0 0 0 0 0 0 -0.1382 -0.3531 2.4786 H 0 0 0 0 0 0 -1.8899 -0.3924 2.6568 H 0 0 0 0 0 0 -1.1261 -1.2452 1.3196 H 0 0 0 0 0 0 0.0071 0.1012 -0.5439 H 0 0 0 0 0 0 0.8846 1.1664 0.5394 H 0 0 0 0 0 0 -1.8108 3.1879 -1.9357 H 0 0 0 0 0 0 -1.7963 1.4537 -2.1998 H 0 0 0 0 0 0 -4.2471 1.0934 -1.5499 H 0 0 0 0 0 0 -4.8676 1.8364 -0.0795 H 0 0 0 0 0 0 -4.4115 2.8475 -1.4476 H 0 0 0 0 0 0 2.5638 0.2279 -1.9548 H 0 0 0 0 0 0 2.7227 -1.6219 -3.6090 H 0 0 0 0 0 0 -0.1472 0.4085 -6.1310 H 0 0 0 0 0 0 -0.2961 2.2529 -4.4534 H 0 0 0 0 0 0 3.3386 -1.8866 -5.6823 H 0 0 0 0 0 0 5.1133 -2.8389 -6.8595 H 0 0 0 0 0 0 5.9755 -4.6268 -8.2568 H 0 0 0 0 0 0 1.9484 -6.1025 -8.8484 H 0 0 0 0 0 0 1.0851 -4.3195 -7.4421 H 0 0 0 0 0 0 4.1406 -5.5985 -11.4375 H 0 0 0 0 0 0 4.2482 -7.3419 -11.6437 H 0 0 0 0 0 0 2.8095 -6.6307 -10.9393 H 0 0 0 0 0 0 6.5883 -6.7837 -8.8081 H 0 0 0 0 0 0 6.3932 -7.4931 -10.3981 H 0 0 0 0 0 0 6.4153 -5.7494 -10.2299 H 0 0 0 0 0 0 3.0617 -8.1407 -8.8598 H 0 0 0 0 0 0 4.5023 -8.8647 -9.5468 H 0 0 0 0 0 0 4.5639 -8.1322 -7.9489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC03204364 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > -6.87631 > 6.16097e-05 > 1 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > 2_S_9_4_1_3 > 7_R_9_6_10_8 > ZINC03204364-1012 $$$$ ZINC03210025 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 1.0247 10.4916 1.1781 C 0 0 0 0 0 0 2.2670 9.8174 1.0447 O 0 0 0 0 0 0 2.2544 8.4789 0.7080 C 0 0 0 0 0 0 1.0715 7.7139 0.5752 C 0 0 0 0 0 0 1.1134 6.3474 0.2220 C 0 0 0 0 0 0 2.3717 5.7478 -0.0017 C 0 0 0 0 0 0 3.5715 6.4874 0.1263 C 0 0 0 0 0 0 3.5004 7.8497 0.4887 C 0 0 0 0 0 0 4.6626 8.5682 0.6010 O 0 0 0 0 0 0 5.0972 8.7267 1.9407 C 0 0 0 0 0 0 4.8282 5.9531 -0.0734 O 0 0 0 0 0 0 4.9320 4.6151 -0.5339 C 0 0 0 0 0 0 -0.1309 5.5602 0.1010 C 0 0 0 0 0 0 -0.2027 4.2091 0.4764 C 0 0 0 0 0 0 -1.4262 3.5153 0.3549 C 0 0 0 0 0 0 -2.5526 4.2144 -0.1594 C 0 0 0 0 0 0 -3.8250 3.6102 -0.3350 C 0 0 0 0 0 0 -4.9043 4.3459 -0.8574 C 0 0 0 0 0 0 -4.7278 5.6925 -1.2137 C 0 0 0 0 0 0 -3.4686 6.2944 -1.0441 C 0 0 0 0 0 0 -2.3759 5.5771 -0.5211 C 0 0 0 0 0 0 -1.1965 6.2135 -0.3926 N 0 0 0 0 0 0 -1.4767 2.0776 0.7828 C 0 0 0 0 0 0 -2.3577 1.6636 1.5311 O 0 0 0 0 0 0 -0.4911 1.3452 0.2457 N 0 0 0 0 0 0 -0.1972 -0.0269 0.4151 C 0 0 0 0 0 0 -0.8522 -0.8356 1.2592 N 0 0 0 0 0 0 -0.3535 -2.1312 1.2324 N 0 0 0 0 0 0 0.6602 -2.2503 0.3716 C 0 0 0 0 0 0 1.1075 -0.7859 -0.4874 S 0 0 0 0 0 0 0.4436 10.4451 0.2560 H 0 0 0 0 0 0 0.4352 10.0820 1.9994 H 0 0 0 0 0 0 1.2088 11.5430 1.3981 H 0 0 0 0 0 0 0.1015 8.1565 0.7418 H 0 0 0 0 0 0 2.3945 4.7085 -0.2841 H 0 0 0 0 0 0 6.0445 9.2652 1.9547 H 0 0 0 0 0 0 4.3800 9.2965 2.5326 H 0 0 0 0 0 0 5.2543 7.7590 2.4193 H 0 0 0 0 0 0 5.9831 4.3689 -0.6845 H 0 0 0 0 0 0 4.5303 3.9107 0.1955 H 0 0 0 0 0 0 4.4223 4.4809 -1.4890 H 0 0 0 0 0 0 0.6612 3.7296 0.9138 H 0 0 0 0 0 0 -4.0049 2.5793 -0.0670 H 0 0 0 0 0 0 -5.8710 3.8750 -0.9798 H 0 0 0 0 0 0 -5.5544 6.2624 -1.6138 H 0 0 0 0 0 0 -3.3253 7.3283 -1.3168 H 0 0 0 0 0 0 0.1074 1.8548 -0.3809 H 0 0 0 0 0 0 1.1475 -3.2058 0.2455 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 13 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 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 M END > ZINC03210025 > -33.1584 > 7.78402e-05 > 1 > ZINC03210025-1013 $$$$ ZINC03210179 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.4321 1.9388 1.4008 C 0 0 0 0 0 0 1.2603 2.3102 0.4810 C 0 0 1 0 0 0 0.3477 1.9115 0.9279 H 0 0 0 0 0 0 1.0771 3.8468 0.3874 C 0 0 0 0 0 0 -0.1277 4.2637 -0.4844 C 0 0 0 0 0 0 -0.2024 3.4406 -1.7319 C 0 0 0 0 0 0 0.4827 2.2693 -1.9174 C 0 0 0 0 0 0 0.1340 1.5555 -3.4681 S 0 0 0 0 0 0 -0.9471 2.9052 -3.8002 C 0 0 0 0 0 0 -1.0076 3.8032 -2.8115 N 0 0 0 0 0 0 -1.6426 3.0136 -5.0263 N 0 0 0 0 0 0 -2.6115 3.8721 -5.3799 C 0 0 0 0 0 0 -3.1808 4.6605 -4.6284 O 0 0 0 0 0 0 -3.0724 3.7258 -6.8032 C 0 0 0 0 0 0 -2.1508 3.4629 -7.8468 C 0 0 0 0 0 0 -2.5994 3.3486 -9.1786 C 0 0 0 0 0 0 -3.9672 3.5055 -9.4714 C 0 0 0 0 0 0 -4.8917 3.7790 -8.4456 C 0 0 0 0 0 0 -4.4410 3.8956 -7.1151 C 0 0 0 0 0 0 -4.5177 3.3819 -11.1729 S 0 0 0 0 0 0 -3.7261 2.3431 -11.8503 O 0 0 0 0 0 0 -5.9872 3.3790 -11.2268 O 0 0 0 0 0 0 -4.0175 4.8925 -11.8818 N 0 0 0 0 0 0 -3.5163 4.8163 -13.2484 C 0 0 0 0 0 0 -4.0412 6.0845 -11.2467 C 0 0 0 0 0 0 -5.1901 6.4925 -10.5336 C 0 0 0 0 0 0 -5.2138 7.7301 -9.8622 C 0 0 0 0 0 0 -4.0899 8.5763 -9.9035 C 0 0 0 0 0 0 -2.9444 8.1846 -10.6217 C 0 0 0 0 0 0 -2.9215 6.9464 -11.2928 C 0 0 0 0 0 0 1.4098 1.6627 -0.9175 C 0 0 0 0 0 0 3.3777 2.3236 1.0172 H 0 0 0 0 0 0 2.2905 2.3451 2.4027 H 0 0 0 0 0 0 2.5280 0.8568 1.4972 H 0 0 0 0 0 0 1.9812 4.2730 -0.0496 H 0 0 0 0 0 0 0.9810 4.2892 1.3794 H 0 0 0 0 0 0 -0.0668 5.3255 -0.7253 H 0 0 0 0 0 0 -1.0481 4.1328 0.0852 H 0 0 0 0 0 0 -1.3826 2.3472 -5.7321 H 0 0 0 0 0 0 -1.0944 3.3663 -7.6411 H 0 0 0 0 0 0 -1.9063 3.1524 -9.9842 H 0 0 0 0 0 0 -5.9374 3.9068 -8.6859 H 0 0 0 0 0 0 -5.1483 4.1184 -6.3274 H 0 0 0 0 0 0 -4.1027 4.0972 -13.8225 H 0 0 0 0 0 0 -3.5816 5.7752 -13.7636 H 0 0 0 0 0 0 -2.4788 4.4821 -13.2536 H 0 0 0 0 0 0 -6.0669 5.8617 -10.5029 H 0 0 0 0 0 0 -6.0973 8.0301 -9.3176 H 0 0 0 0 0 0 -4.1081 9.5256 -9.3871 H 0 0 0 0 0 0 -2.0812 8.8332 -10.6559 H 0 0 0 0 0 0 -2.0308 6.6574 -11.8307 H 0 0 0 0 0 0 1.2415 0.5870 -0.8529 H 0 0 0 0 0 0 2.4319 1.7930 -1.2751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 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 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03210179 > 2_S_31_4_1_3 > 0.99624 > 7.04957e-05 > 1 > 2_S_31_4_1_3 > 2_S_31_4_1_3 > ZINC03210179-1014 $$$$ ZINC03214128 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.0141 2.1934 0.2203 C 0 0 0 0 0 0 -0.1023 1.3224 0.3290 O 0 0 0 0 0 0 0.1065 -0.0384 0.2156 C 0 0 0 0 0 0 1.3779 -0.6085 -0.0270 C 0 0 0 0 0 0 1.5327 -2.0004 -0.1348 C 0 0 0 0 0 0 0.4247 -2.8667 0.0070 C 0 0 0 0 0 0 -0.8609 -2.3094 0.2402 C 0 0 0 0 0 0 -1.0115 -0.8979 0.3447 C 0 0 0 0 0 0 -2.2924 -0.3471 0.5798 C 0 0 0 0 0 0 -3.4194 -1.1776 0.7123 C 0 0 0 0 0 0 -3.2760 -2.5714 0.6128 C 0 0 0 0 0 0 -2.0072 -3.1334 0.3796 C 0 0 0 0 0 0 0.5535 -4.2794 -0.1265 N 0 0 0 0 0 0 1.6197 -5.0663 0.0925 C 0 0 0 0 0 0 2.7529 -4.6709 0.3565 O 0 0 0 0 0 0 1.3548 -6.5341 -0.0857 C 0 0 0 0 0 0 0.1432 -7.1169 0.3600 C 0 0 0 0 0 0 -0.0798 -8.5002 0.2023 C 0 0 0 0 0 0 0.9120 -9.3060 -0.3897 C 0 0 0 0 0 0 2.1224 -8.7391 -0.8314 C 0 0 0 0 0 0 2.3452 -7.3565 -0.6698 C 0 0 0 0 0 0 0.6295 -11.0667 -0.5796 S 0 0 0 0 0 0 -0.8190 -11.3143 -0.5329 O 0 0 0 0 0 0 1.4499 -11.5555 -1.6972 O 0 0 0 0 0 0 1.3007 -11.7259 0.8680 N 0 0 0 0 0 0 2.7512 -11.8105 1.0564 C 0 0 0 0 0 0 2.9790 -11.4600 2.5286 C 0 0 0 0 0 0 1.6751 -11.8762 3.2046 C 0 0 0 0 0 0 0.6107 -11.5698 2.1497 C 0 0 0 0 0 0 1.7543 1.9927 0.9960 H 0 0 0 0 0 0 1.4856 2.1173 -0.7604 H 0 0 0 0 0 0 0.6792 3.2231 0.3445 H 0 0 0 0 0 0 2.2604 0.0011 -0.1413 H 0 0 0 0 0 0 2.5220 -2.3809 -0.3396 H 0 0 0 0 0 0 -2.4205 0.7227 0.6606 H 0 0 0 0 0 0 -4.3921 -0.7427 0.8919 H 0 0 0 0 0 0 -4.1414 -3.2100 0.7176 H 0 0 0 0 0 0 -1.9425 -4.2077 0.3178 H 0 0 0 0 0 0 -0.2935 -4.7736 -0.3479 H 0 0 0 0 0 0 -0.6165 -6.5163 0.8393 H 0 0 0 0 0 0 -1.0022 -8.9536 0.5365 H 0 0 0 0 0 0 2.8716 -9.3687 -1.2895 H 0 0 0 0 0 0 3.2794 -6.9219 -0.9994 H 0 0 0 0 0 0 3.0735 -12.8282 0.8321 H 0 0 0 0 0 0 3.2830 -11.1360 0.3848 H 0 0 0 0 0 0 3.1230 -10.3836 2.6335 H 0 0 0 0 0 0 3.8531 -11.9577 2.9498 H 0 0 0 0 0 0 1.4992 -11.3566 4.1470 H 0 0 0 0 0 0 1.6911 -12.9477 3.4098 H 0 0 0 0 0 0 0.2546 -10.5441 2.2489 H 0 0 0 0 0 0 -0.2513 -12.2362 2.2070 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 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 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03214128 > 23.8219 > 6.71178e-05 > 1 > ZINC03214128-1015 $$$$ ZINC03216017 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -10.6662 2.6594 7.6609 C 0 0 0 0 0 0 -9.8130 1.9950 6.5939 C 0 0 0 0 0 0 -8.4087 2.0573 6.7348 C 0 0 0 0 0 0 -7.5604 1.4618 5.7820 C 0 0 0 0 0 0 -8.1058 0.8040 4.6581 C 0 0 0 0 0 0 -9.5064 0.7399 4.5138 C 0 0 0 0 0 0 -10.3653 1.3176 5.4704 C 0 0 0 0 0 0 -12.1402 1.1309 5.1544 S 0 0 0 0 0 0 -12.9076 2.0952 5.9561 O 0 0 0 0 0 0 -12.3366 1.0744 3.6982 O 0 0 0 0 0 0 -12.5015 -0.4533 5.7707 N 0 0 0 0 0 0 -12.0832 -1.6530 5.0158 C 0 0 0 0 0 0 -10.8518 -2.3284 5.6518 C 0 0 0 0 0 0 -11.0602 -2.5902 7.1486 C 0 0 0 0 0 0 -11.4366 -1.2832 7.8572 C 0 0 0 0 0 0 -12.6879 -0.6565 7.2191 C 0 0 0 0 0 0 -7.2275 0.1259 3.6504 C 0 0 0 0 0 0 -7.5812 -0.9329 3.1369 O 0 0 0 0 0 0 -6.1151 0.8076 3.3312 N 0 0 0 0 0 0 -5.0674 0.4441 2.4415 C 0 0 0 0 0 0 -4.2472 1.4802 1.9459 C 0 0 0 0 0 0 -3.1774 1.1901 1.0775 C 0 0 0 0 0 0 -2.9114 -0.1403 0.7024 C 0 0 0 0 0 0 -3.7173 -1.1848 1.1996 C 0 0 0 0 0 0 -4.7867 -0.8938 2.0694 C 0 0 0 0 0 0 -3.4025 -2.8702 0.7670 S 0 0 0 0 0 0 -2.4057 -2.8837 -0.7481 C 0 0 0 0 0 0 -11.3868 1.9583 8.0788 H 0 0 0 0 0 0 -10.0594 3.0317 8.4862 H 0 0 0 0 0 0 -11.2073 3.5087 7.2425 H 0 0 0 0 0 0 -7.9705 2.5581 7.5866 H 0 0 0 0 0 0 -6.4906 1.4997 5.9332 H 0 0 0 0 0 0 -9.9355 0.2255 3.6648 H 0 0 0 0 0 0 -12.9182 -2.3540 4.9967 H 0 0 0 0 0 0 -11.8832 -1.3952 3.9749 H 0 0 0 0 0 0 -9.9667 -1.7095 5.5128 H 0 0 0 0 0 0 -10.6414 -3.2661 5.1361 H 0 0 0 0 0 0 -10.1550 -3.0117 7.5866 H 0 0 0 0 0 0 -11.8509 -3.3283 7.2880 H 0 0 0 0 0 0 -10.6022 -0.5829 7.8098 H 0 0 0 0 0 0 -11.6178 -1.4730 8.9157 H 0 0 0 0 0 0 -12.9463 0.2845 7.7042 H 0 0 0 0 0 0 -13.5462 -1.3128 7.3667 H 0 0 0 0 0 0 -6.0536 1.7232 3.7449 H 0 0 0 0 0 0 -4.4339 2.5087 2.2200 H 0 0 0 0 0 0 -2.5573 1.9895 0.6990 H 0 0 0 0 0 0 -2.0827 -0.3445 0.0429 H 0 0 0 0 0 0 -5.3770 -1.7169 2.4442 H 0 0 0 0 0 0 -2.8871 -2.2930 -1.5278 H 0 0 0 0 0 0 -2.2959 -3.9058 -1.1107 H 0 0 0 0 0 0 -1.4102 -2.4818 -0.5608 H 0 0 0 0 0 0 1 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 17 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 16 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 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03216017 > 15.1168 > 8.45454e-05 > 1 > ZINC03216017-1016 $$$$ ZINC03217010 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0633 0.4530 0.3314 C 0 0 0 0 0 0 0.9785 1.4644 0.0024 C 0 0 0 0 0 0 -0.3520 0.9999 -0.0982 C 0 0 0 0 0 0 -1.4048 1.8850 -0.3986 C 0 0 0 0 0 0 -1.1446 3.2593 -0.5895 C 0 0 0 0 0 0 0.1812 3.7266 -0.4909 C 0 0 0 0 0 0 1.2452 2.8468 -0.2070 C 0 0 0 0 0 0 2.8936 3.5970 -0.1331 S 0 0 0 0 0 0 2.7377 4.9881 0.3175 O 0 0 0 0 0 0 3.8313 2.7058 0.5653 O 0 0 0 0 0 0 3.3891 3.6626 -1.7976 N 0 0 0 0 0 0 3.9183 2.4554 -2.4582 C 0 0 0 0 0 0 2.8557 1.8056 -3.3607 C 0 0 0 0 0 0 2.3152 2.8158 -4.3803 C 0 0 0 0 0 0 1.7534 4.0416 -3.6495 C 0 0 0 0 0 0 2.7982 4.6683 -2.7048 C 0 0 0 0 0 0 -2.2397 4.2170 -0.9473 C 0 0 0 0 0 0 -2.0395 5.1475 -1.7234 O 0 0 0 0 0 0 -3.4061 4.0162 -0.3259 N 0 0 0 0 0 0 -4.5767 4.8630 -0.5138 C 0 0 0 0 0 0 -5.7469 4.3908 0.3606 C 0 0 0 0 0 0 -6.9785 5.2566 0.1777 C 0 0 0 0 0 0 -7.1643 6.4033 0.9793 C 0 0 0 0 0 0 -8.3070 7.2090 0.8059 C 0 0 0 0 0 0 -9.2662 6.8732 -0.1677 C 0 0 0 0 0 0 -9.0830 5.7314 -0.9700 C 0 0 0 0 0 0 -7.9413 4.9236 -0.7991 C 0 0 0 0 0 0 -10.3637 7.6476 -0.3329 F 0 0 0 0 0 0 2.8611 0.4794 -0.4088 H 0 0 0 0 0 0 2.4908 0.6585 1.3133 H 0 0 0 0 0 0 1.6717 -0.5640 0.3508 H 0 0 0 0 0 0 -0.5734 -0.0479 0.0482 H 0 0 0 0 0 0 -2.4085 1.4964 -0.4960 H 0 0 0 0 0 0 0.3934 4.7749 -0.6497 H 0 0 0 0 0 0 4.7849 2.7419 -3.0551 H 0 0 0 0 0 0 4.2890 1.7484 -1.7165 H 0 0 0 0 0 0 2.0368 1.4178 -2.7542 H 0 0 0 0 0 0 3.2862 0.9481 -3.8791 H 0 0 0 0 0 0 1.5408 2.3562 -4.9950 H 0 0 0 0 0 0 3.1138 3.1227 -5.0568 H 0 0 0 0 0 0 0.8637 3.7538 -3.0915 H 0 0 0 0 0 0 1.4213 4.7864 -4.3737 H 0 0 0 0 0 0 2.3550 5.4827 -2.1302 H 0 0 0 0 0 0 3.6021 5.1159 -3.2901 H 0 0 0 0 0 0 -3.4548 3.2597 0.3370 H 0 0 0 0 0 0 -4.3182 5.8955 -0.2698 H 0 0 0 0 0 0 -4.8642 4.8514 -1.5669 H 0 0 0 0 0 0 -6.0034 3.3573 0.1233 H 0 0 0 0 0 0 -5.4607 4.4036 1.4135 H 0 0 0 0 0 0 -6.4333 6.6725 1.7282 H 0 0 0 0 0 0 -8.4522 8.0873 1.4172 H 0 0 0 0 0 0 -9.8217 5.4800 -1.7164 H 0 0 0 0 0 0 -7.8102 4.0510 -1.4226 H 0 0 0 0 0 0 1 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 17 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 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 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03217010 > 2.03195 > 7.14077e-05 > 1 > ZINC03217010-1017 $$$$ ZINC03218702 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.0902 5.8859 3.0051 C 0 0 0 0 0 0 2.4523 4.4962 2.8982 C 0 0 0 0 0 0 1.5347 4.4441 1.7499 N 0 0 0 0 0 0 0.1028 4.6688 2.0123 C 0 0 0 0 0 0 -0.5605 3.4648 2.6998 C 0 0 0 0 0 0 2.0815 3.8415 0.2168 S 0 0 0 0 0 0 3.5306 4.0816 0.1459 O 0 0 0 0 0 0 1.1781 4.3695 -0.8160 O 0 0 0 0 0 0 1.8179 2.0747 0.3570 C 0 0 0 0 0 0 0.6645 1.4893 -0.1992 C 0 0 0 0 0 0 0.4617 0.0993 -0.0810 C 0 0 0 0 0 0 1.4177 -0.7114 0.5723 C 0 0 0 0 0 0 2.5709 -0.1100 1.1336 C 0 0 0 0 0 0 2.7728 1.2807 1.0204 C 0 0 0 0 0 0 1.1795 -2.1900 0.6931 C 0 0 0 0 0 0 0.0386 -2.6199 0.8432 O 0 0 0 0 0 0 2.2843 -2.9311 0.5252 N 0 0 0 0 0 0 2.4624 -4.3311 0.6095 C 0 0 0 0 0 0 3.7135 -4.8385 0.1622 C 0 0 0 0 0 0 4.9129 -4.2223 -0.3995 C 0 0 0 0 0 0 5.8611 -5.1763 -0.6989 C 0 0 0 0 0 0 5.3965 -6.8087 -0.3263 S 0 0 0 0 0 0 3.8432 -6.2593 0.2702 C 0 0 0 0 0 0 2.9133 -7.1225 0.7584 N 0 0 0 0 0 0 1.8104 -6.4960 1.1473 C 0 0 0 0 0 0 1.5505 -5.1943 1.1061 N 0 0 0 0 0 0 7.1960 -4.8914 -1.3071 C 0 0 0 0 0 0 7.2436 -3.4995 -1.9567 C 0 0 0 0 0 0 6.6151 -2.4378 -1.0374 C 0 0 0 0 0 0 5.1487 -2.7576 -0.6835 C 0 0 0 0 0 0 3.7819 5.9340 3.8461 H 0 0 0 0 0 0 3.6502 6.1305 2.1015 H 0 0 0 0 0 0 2.3355 6.6593 3.1490 H 0 0 0 0 0 0 1.9274 4.2557 3.8221 H 0 0 0 0 0 0 3.2306 3.7425 2.7769 H 0 0 0 0 0 0 -0.0103 5.5607 2.6295 H 0 0 0 0 0 0 -0.4084 4.8880 1.0738 H 0 0 0 0 0 0 -0.4882 2.5628 2.0944 H 0 0 0 0 0 0 -0.1180 3.2507 3.6719 H 0 0 0 0 0 0 -1.6209 3.6583 2.8638 H 0 0 0 0 0 0 -0.0605 2.1111 -0.7048 H 0 0 0 0 0 0 -0.4306 -0.3497 -0.4970 H 0 0 0 0 0 0 3.3000 -0.7022 1.6679 H 0 0 0 0 0 0 3.6520 1.7489 1.4391 H 0 0 0 0 0 0 3.1113 -2.4181 0.2783 H 0 0 0 0 0 0 1.0279 -7.1214 1.5516 H 0 0 0 0 0 0 7.9579 -4.9559 -0.5295 H 0 0 0 0 0 0 7.4460 -5.6545 -2.0454 H 0 0 0 0 0 0 8.2710 -3.2364 -2.2103 H 0 0 0 0 0 0 6.6890 -3.5224 -2.8959 H 0 0 0 0 0 0 7.2000 -2.3970 -0.1172 H 0 0 0 0 0 0 6.6865 -1.4462 -1.4861 H 0 0 0 0 0 0 4.8660 -2.1425 0.1703 H 0 0 0 0 0 0 4.5147 -2.4468 -1.5154 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 2 0 0 0 18 19 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03218702 > -28.4103 > 5.76539e-05 > 1 > ZINC03218702-1018 $$$$ ZINC03221139 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -7.1944 -6.8784 -1.2111 C 0 0 0 0 0 0 -8.0928 -7.8471 -1.6971 C 0 0 0 0 0 0 -9.0574 -8.4293 -0.8460 C 0 0 0 0 0 0 -9.1031 -8.0152 0.5037 C 0 0 0 0 0 0 -8.2077 -7.0450 0.9929 C 0 0 0 0 0 0 -7.2370 -6.4722 0.1383 C 0 0 0 0 0 0 -6.3047 -5.4796 0.5459 N 0 0 0 0 0 0 -5.9509 -5.0746 1.7787 C 0 0 0 0 0 0 -6.4057 -5.5347 2.8221 O 0 0 0 0 0 0 -4.8996 -3.9680 1.8616 C 0 0 0 0 0 0 -4.1756 -3.4718 0.2606 S 0 0 0 0 0 0 -3.0714 -2.2415 0.8551 C 0 0 0 0 0 0 -2.8797 -1.8187 2.1049 N 0 0 0 0 0 0 -1.9098 -0.8464 2.0201 N 0 0 0 0 0 0 -1.5875 -0.7538 0.7245 C 0 0 0 0 0 0 -2.2927 -1.6138 -0.0589 O 0 0 0 0 0 0 -0.6075 0.1297 0.0951 C 0 0 0 0 0 0 -0.3920 0.0926 -1.3109 C 0 0 0 0 0 0 0.5551 0.9458 -1.9235 C 0 0 0 0 0 0 1.2715 1.8263 -1.0987 C 0 0 0 0 0 0 1.0679 1.8678 0.2645 C 0 0 0 0 0 0 0.1345 1.0323 0.8972 C 0 0 0 0 0 0 1.8839 2.8001 0.8174 O 0 0 0 0 0 0 2.6156 3.3510 -0.2477 C 0 0 0 0 0 0 2.2212 2.7308 -1.4450 O 0 0 0 0 0 0 -9.9194 -9.3613 -1.3188 N 0 0 0 0 0 0 -10.4605 -10.4489 -0.5010 C 0 0 0 0 0 0 -11.9724 -10.2743 -0.2853 C 0 0 0 0 0 0 -12.7028 -10.1767 -1.6334 C 0 0 0 0 0 0 -12.0737 -9.0713 -2.4960 C 0 0 0 0 0 0 -10.5538 -9.2680 -2.6357 C 0 0 0 0 0 0 -6.4658 -6.4583 -1.8883 H 0 0 0 0 0 0 -8.0189 -8.1533 -2.7293 H 0 0 0 0 0 0 -9.8408 -8.4209 1.1787 H 0 0 0 0 0 0 -8.2964 -6.7532 2.0279 H 0 0 0 0 0 0 -5.7880 -5.0235 -0.1921 H 0 0 0 0 0 0 -4.1022 -4.3051 2.5251 H 0 0 0 0 0 0 -5.3583 -3.0984 2.3335 H 0 0 0 0 0 0 -0.9539 -0.5928 -1.9289 H 0 0 0 0 0 0 0.7253 0.9244 -2.9899 H 0 0 0 0 0 0 -0.0091 1.0812 1.9671 H 0 0 0 0 0 0 3.6813 3.1864 -0.0834 H 0 0 0 0 0 0 2.4221 4.4227 -0.3091 H 0 0 0 0 0 0 -10.2697 -11.3933 -1.0129 H 0 0 0 0 0 0 -9.9429 -10.5244 0.4558 H 0 0 0 0 0 0 -12.1567 -9.3733 0.3012 H 0 0 0 0 0 0 -12.3660 -11.1091 0.2954 H 0 0 0 0 0 0 -13.7634 -9.9787 -1.4769 H 0 0 0 0 0 0 -12.6343 -11.1313 -2.1562 H 0 0 0 0 0 0 -12.2706 -8.0985 -2.0431 H 0 0 0 0 0 0 -12.5400 -9.0531 -3.4814 H 0 0 0 0 0 0 -10.1462 -8.4427 -3.2194 H 0 0 0 0 0 0 -10.3420 -10.1793 -3.1968 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 26 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 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 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 25 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 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 26 31 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03221139 > 1.3759 > 0.000119717 > 1 > ZINC03221139-1019 $$$$ ZINC03226685 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.5613 -11.6650 1.8271 C 0 0 0 0 0 0 -1.4141 -10.7536 1.3508 C 0 0 0 0 0 0 -0.6582 -11.1809 0.0561 C 0 0 0 0 0 0 -1.6622 -11.2485 -1.1160 C 0 0 0 0 0 0 -0.0282 -12.5742 0.2752 C 0 0 0 0 0 0 0.4637 -10.1849 -0.3129 C 0 0 0 0 0 0 1.2527 -10.4195 -1.4658 C 0 0 0 0 0 0 2.2827 -9.5351 -1.8388 C 0 0 0 0 0 0 2.5457 -8.3893 -1.0683 C 0 0 0 0 0 0 1.7780 -8.1438 0.0870 C 0 0 0 0 0 0 0.7475 -9.0289 0.4590 C 0 0 0 0 0 0 3.5554 -7.5413 -1.4458 O 0 0 0 0 0 0 3.2387 -6.2239 -1.6579 C 0 0 0 0 0 0 2.2185 -5.8505 -2.5575 C 0 0 0 0 0 0 1.9151 -4.4911 -2.7646 C 0 0 0 0 0 0 2.6317 -3.4854 -2.0714 C 0 0 0 0 0 0 3.6636 -3.8660 -1.1869 C 0 0 0 0 0 0 3.9640 -5.2261 -0.9807 C 0 0 0 0 0 0 2.3996 -2.0931 -2.2363 N 0 0 0 0 0 0 1.3424 -1.4492 -2.7619 C 0 0 0 0 0 0 0.3396 -2.0020 -3.2050 O 0 0 0 0 0 0 1.4148 0.0782 -2.7896 C 0 0 0 0 0 0 2.8120 0.8020 -1.8589 S 0 0 0 0 0 0 2.4756 2.5094 -2.1518 C 0 0 0 0 0 0 1.5034 3.0003 -2.9085 N 0 0 0 0 0 0 1.6659 4.3696 -2.8146 N 0 0 0 0 0 0 2.6736 4.6737 -2.0493 N 0 0 0 0 0 0 3.1998 3.5020 -1.6197 N 0 0 0 0 0 0 4.3490 3.4764 -0.7391 C 0 0 0 0 0 0 -2.2181 -12.6710 2.0648 H 0 0 0 0 0 0 -3.0072 -11.2614 2.7364 H 0 0 0 0 0 0 -3.3611 -11.7406 1.0916 H 0 0 0 0 0 0 -0.7019 -10.6757 2.1736 H 0 0 0 0 0 0 -1.8329 -9.7561 1.2095 H 0 0 0 0 0 0 -1.1862 -11.5445 -2.0502 H 0 0 0 0 0 0 -2.4547 -11.9738 -0.9377 H 0 0 0 0 0 0 -2.1320 -10.2791 -1.2856 H 0 0 0 0 0 0 0.6776 -12.5585 1.1063 H 0 0 0 0 0 0 -0.7770 -13.3350 0.4908 H 0 0 0 0 0 0 0.5140 -12.9240 -0.6026 H 0 0 0 0 0 0 1.0756 -11.2874 -2.0825 H 0 0 0 0 0 0 2.8725 -9.7335 -2.7214 H 0 0 0 0 0 0 1.9772 -7.2695 0.6890 H 0 0 0 0 0 0 0.1905 -8.7864 1.3496 H 0 0 0 0 0 0 1.6645 -6.6090 -3.0909 H 0 0 0 0 0 0 1.1325 -4.2475 -3.4671 H 0 0 0 0 0 0 4.2329 -3.1194 -0.6533 H 0 0 0 0 0 0 4.7529 -5.5095 -0.2998 H 0 0 0 0 0 0 3.1050 -1.4749 -1.8637 H 0 0 0 0 0 0 0.4782 0.4698 -2.3904 H 0 0 0 0 0 0 1.4725 0.3946 -3.8317 H 0 0 0 0 0 0 5.1676 2.9451 -1.2242 H 0 0 0 0 0 0 4.6719 4.4914 -0.5051 H 0 0 0 0 0 0 4.0870 2.9640 0.1865 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03226685 > -6.27273 > 8.74356e-05 > 1 > ZINC03226685-1020 $$$$ ZINC03228483 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 2.0334 3.2845 -2.4379 C 0 0 0 0 0 0 0.8078 2.8184 -1.6332 C 0 0 0 0 0 0 -0.1642 2.0364 -2.5409 C 0 0 0 0 0 0 1.2058 2.0501 -0.3396 C 0 0 1 0 0 0 1.9391 2.6567 0.1952 H 0 0 0 0 0 0 0.0415 1.8126 0.6321 C 0 0 0 0 0 0 -0.4431 0.7046 0.8639 O 0 0 0 0 0 0 -0.4066 2.9816 1.1366 O 0 0 0 0 0 0 -1.5521 3.0158 1.9949 C 0 0 1 0 0 0 -1.5644 2.1437 2.6528 H 0 0 0 0 0 0 -1.4602 4.2661 2.8810 C 0 0 0 0 0 0 -2.8598 3.0141 1.1777 C 0 0 0 0 0 0 -3.9235 2.7907 1.7495 O 0 0 0 0 0 0 -2.7494 3.3187 -0.1280 N 0 0 0 0 0 0 -3.7392 3.3440 -1.1448 C 0 0 0 0 0 0 -3.4320 4.0533 -2.3239 C 0 0 0 0 0 0 -4.3535 4.1025 -3.3853 C 0 0 0 0 0 0 -5.5881 3.4349 -3.2812 C 0 0 0 0 0 0 -5.9099 2.7062 -2.1116 C 0 0 0 0 0 0 -4.9762 2.6628 -1.0507 C 0 0 0 0 0 0 -7.1999 1.9711 -1.9728 C 0 0 0 0 0 0 -7.4792 1.2590 -1.0106 O 0 0 0 0 0 0 -8.2252 2.1181 -3.0919 C 0 0 0 0 0 0 1.8266 0.7698 -0.6546 N 0 0 0 0 0 0 3.1389 0.5292 -0.6749 C 0 0 0 0 0 0 3.9855 1.4076 -0.5287 O 0 0 0 0 0 0 3.5292 -0.8927 -0.9595 C 0 0 0 0 0 0 2.7421 -1.9749 -0.4970 C 0 0 0 0 0 0 3.1338 -3.3029 -0.7619 C 0 0 0 0 0 0 4.3160 -3.5612 -1.4802 C 0 0 0 0 0 0 5.1119 -2.4916 -1.9295 C 0 0 0 0 0 0 4.7226 -1.1630 -1.6656 C 0 0 0 0 0 0 4.6892 -4.8371 -1.7337 F 0 0 0 0 0 0 2.5801 2.4435 -2.8656 H 0 0 0 0 0 0 1.7421 3.9368 -3.2614 H 0 0 0 0 0 0 2.7301 3.8408 -1.8093 H 0 0 0 0 0 0 0.2930 3.7281 -1.3207 H 0 0 0 0 0 0 -1.0690 1.7352 -2.0122 H 0 0 0 0 0 0 -0.4769 2.6417 -3.3924 H 0 0 0 0 0 0 0.2994 1.1332 -2.9392 H 0 0 0 0 0 0 -2.3151 4.3294 3.5559 H 0 0 0 0 0 0 -0.5586 4.2450 3.4930 H 0 0 0 0 0 0 -1.4402 5.1780 2.2838 H 0 0 0 0 0 0 -1.8191 3.5882 -0.4035 H 0 0 0 0 0 0 -2.4894 4.5715 -2.4245 H 0 0 0 0 0 0 -4.1122 4.6534 -4.2830 H 0 0 0 0 0 0 -6.2731 3.4889 -4.1146 H 0 0 0 0 0 0 -5.2244 2.0906 -0.1674 H 0 0 0 0 0 0 -8.4749 3.1677 -3.2431 H 0 0 0 0 0 0 -7.8350 1.7041 -4.0209 H 0 0 0 0 0 0 -9.1384 1.5821 -2.8338 H 0 0 0 0 0 0 1.1983 -0.0120 -0.7577 H 0 0 0 0 0 0 1.8412 -1.8001 0.0737 H 0 0 0 0 0 0 2.5331 -4.1288 -0.4101 H 0 0 0 0 0 0 6.0229 -2.6939 -2.4731 H 0 0 0 0 0 0 5.3426 -0.3453 -2.0064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 24 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 11 1 0 0 0 9 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03228483 > 4_S_24_6_2_5 > 9_S_8_12_11_10 > -18.8222 > 0.000105424 > 1 > 4_S_24_6_2_5 > 9_S_8_12_11_10 > 4_S_24_6_2_5 > 9_S_8_12_11_10 > ZINC03228483-1021 $$$$ ZINC03228621 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6458 3.0966 -0.1735 C 0 0 0 0 0 0 1.5179 1.6633 0.3913 C 0 0 0 0 0 0 0.2897 1.6137 1.3241 C 0 0 0 0 0 0 2.7978 1.3350 1.1880 C 0 0 0 0 0 0 1.3518 0.6482 -0.7676 C 0 0 0 0 0 0 1.4681 0.9887 -1.9442 O 0 0 0 0 0 0 1.0735 -0.8138 -0.4297 C 0 0 0 0 0 0 -0.6884 -1.2074 -0.6416 S 0 0 0 0 0 0 -0.6270 -2.9398 -0.3559 C 0 0 0 0 0 0 -1.6607 -3.7842 -0.4585 N 0 0 0 0 0 0 -1.0982 -5.0017 -0.1403 C 0 0 0 0 0 0 -1.6338 -6.3002 -0.0669 C 0 0 0 0 0 0 -0.7898 -7.3831 0.2582 C 0 0 0 0 0 0 0.5849 -7.1921 0.5298 C 0 0 0 0 0 0 1.1331 -5.8911 0.4788 C 0 0 0 0 0 0 0.2782 -4.8281 0.1394 C 0 0 0 0 0 0 0.5762 -3.4872 0.0055 O 0 0 0 0 0 0 -1.4845 -9.0308 0.2295 S 0 0 0 0 0 0 -0.4632 -10.0136 0.6191 O 0 0 0 0 0 0 -2.8199 -8.9976 0.8404 O 0 0 0 0 0 0 -1.7633 -9.2580 -1.4421 N 0 0 0 0 0 0 -0.9163 -8.9183 -2.4217 C 0 0 0 0 0 0 0.3345 -9.5538 -2.5542 C 0 0 0 0 0 0 1.2151 -9.1617 -3.5790 C 0 0 0 0 0 0 0.8443 -8.1350 -4.4679 C 0 0 0 0 0 0 -0.4050 -7.4976 -4.3326 C 0 0 0 0 0 0 -1.2976 -7.8841 -3.3026 C 0 0 0 0 0 0 -2.5300 -7.3012 -3.0861 O 0 0 0 0 0 0 -2.8118 -6.0785 -3.7522 C 0 0 0 0 0 0 0.7683 3.3737 -0.7602 H 0 0 0 0 0 0 1.7514 3.8343 0.6222 H 0 0 0 0 0 0 2.5151 3.1956 -0.8256 H 0 0 0 0 0 0 0.1919 0.6508 1.8264 H 0 0 0 0 0 0 0.3522 2.3752 2.1021 H 0 0 0 0 0 0 -0.6353 1.7895 0.7721 H 0 0 0 0 0 0 3.6754 1.3141 0.5397 H 0 0 0 0 0 0 2.9839 2.0842 1.9584 H 0 0 0 0 0 0 2.7367 0.3699 1.6911 H 0 0 0 0 0 0 1.6675 -1.4390 -1.0961 H 0 0 0 0 0 0 1.3787 -1.0377 0.5911 H 0 0 0 0 0 0 -2.6768 -6.4791 -0.2805 H 0 0 0 0 0 0 1.2011 -8.0515 0.7631 H 0 0 0 0 0 0 2.1794 -5.7150 0.6793 H 0 0 0 0 0 0 -2.6869 -8.9164 -1.6570 H 0 0 0 0 0 0 0.6191 -10.3426 -1.8717 H 0 0 0 0 0 0 2.1730 -9.6508 -3.6829 H 0 0 0 0 0 0 1.5195 -7.8357 -5.2569 H 0 0 0 0 0 0 -0.6571 -6.7160 -5.0326 H 0 0 0 0 0 0 -2.9067 -6.2238 -4.8289 H 0 0 0 0 0 0 -3.7594 -5.6808 -3.3889 H 0 0 0 0 0 0 -2.0442 -5.3286 -3.5537 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 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 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 41 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03228621 > -37.025 > 8.91879e-05 > 1 > ZINC03228621-1022 $$$$ ZINC03229114 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.2876 3.7474 0.9810 C 0 0 0 0 0 0 -2.1988 2.6946 1.2360 C 0 0 0 0 0 0 -2.6716 1.2835 0.8562 C 0 0 0 0 0 0 -1.6987 2.7469 2.6730 C 0 0 0 0 0 0 -2.5685 2.4734 3.7493 C 0 0 0 0 0 0 -2.0979 2.5236 5.0752 C 0 0 0 0 0 0 -0.7513 2.8417 5.3502 C 0 0 0 0 0 0 0.1179 3.1248 4.2691 C 0 0 0 0 0 0 -0.3539 3.0741 2.9431 C 0 0 0 0 0 0 -0.3631 2.8827 6.7176 N 0 0 0 0 0 0 0.8651 2.9308 7.2678 C 0 0 0 0 0 0 1.9193 2.9446 6.6343 O 0 0 0 0 0 0 0.9174 2.9762 8.7953 C 0 0 0 0 0 0 -0.0614 2.0876 9.3172 O 0 0 0 0 0 0 -0.5625 2.2807 10.5393 C 0 0 0 0 0 0 -0.1738 3.1328 11.3379 O 0 0 0 0 0 0 -1.7512 1.3245 10.7817 C 0 0 1 0 0 0 -1.6676 0.4645 10.1162 H 0 0 0 0 0 0 -1.8011 0.8416 12.2411 C 0 0 0 0 0 0 -3.2719 0.5631 12.4910 C 0 0 0 0 0 0 -4.0047 1.5724 11.6057 C 0 0 0 0 0 0 -3.0687 1.9438 10.5367 N 0 0 0 0 0 0 -3.4081 2.6632 9.4362 C 0 0 0 0 0 0 -2.6822 2.7488 8.4445 O 0 0 0 0 0 0 -4.7291 3.3249 9.3917 C 0 0 0 0 0 0 -5.7516 3.2070 8.4858 C 0 0 0 0 0 0 -6.8461 4.0805 8.7604 C 0 0 0 0 0 0 -6.6285 4.8769 9.8550 C 0 0 0 0 0 0 -5.0617 4.5813 10.5615 S 0 0 0 0 0 0 -2.9216 4.7482 1.2125 H 0 0 0 0 0 0 -3.5999 3.7449 -0.0634 H 0 0 0 0 0 0 -4.1729 3.5693 1.5915 H 0 0 0 0 0 0 -1.3584 2.9375 0.5838 H 0 0 0 0 0 0 -2.9728 1.2382 -0.1905 H 0 0 0 0 0 0 -1.8731 0.5548 1.0004 H 0 0 0 0 0 0 -3.5222 0.9660 1.4593 H 0 0 0 0 0 0 -3.6024 2.2242 3.5631 H 0 0 0 0 0 0 -2.7836 2.3121 5.8824 H 0 0 0 0 0 0 1.1516 3.3906 4.4276 H 0 0 0 0 0 0 0.3288 3.2918 2.1350 H 0 0 0 0 0 0 -1.1252 2.8202 7.3901 H 0 0 0 0 0 0 1.9077 2.6854 9.1484 H 0 0 0 0 0 0 0.7434 4.0094 9.1028 H 0 0 0 0 0 0 -1.1737 -0.0342 12.4100 H 0 0 0 0 0 0 -1.4693 1.6198 12.9311 H 0 0 0 0 0 0 -3.5482 0.6413 13.5434 H 0 0 0 0 0 0 -3.5086 -0.4498 12.1615 H 0 0 0 0 0 0 -4.2468 2.4543 12.1988 H 0 0 0 0 0 0 -4.9363 1.1598 11.2143 H 0 0 0 0 0 0 -5.7456 2.5278 7.6457 H 0 0 0 0 0 0 -7.7356 4.1008 8.1465 H 0 0 0 0 0 0 -7.2781 5.6308 10.2780 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 M END > ZINC03229114 > 17_R_22_15_19_18 > 4.81618 > 6.80748e-05 > 1 > 17_R_22_15_19_18 > 17_R_22_15_19_18 > ZINC03229114-1023 $$$$ ZINC03230806 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.0631 7.1149 -0.3522 C 0 0 0 0 0 0 -0.5516 5.7999 -0.1293 O 0 0 0 0 0 0 -1.9180 5.6020 -0.1223 C 0 0 0 0 0 0 -2.8674 6.6363 -0.3263 C 0 0 0 0 0 0 -4.2471 6.3529 -0.3013 C 0 0 0 0 0 0 -4.6837 5.0390 -0.0508 C 0 0 0 0 0 0 -3.7560 4.0042 0.1557 C 0 0 0 0 0 0 -2.3706 4.2804 0.0978 C 0 0 0 0 0 0 -1.3710 3.2913 0.2837 N 0 0 0 0 0 0 -1.4415 1.9639 0.0898 C 0 0 0 0 0 0 -2.4682 1.3699 -0.2368 O 0 0 0 0 0 0 -0.2008 1.1957 0.3293 C 0 0 0 0 0 0 -0.0314 -0.1611 0.4981 C 0 0 0 0 0 0 1.3373 -0.5042 0.6882 C 0 0 0 0 0 0 2.1664 0.5563 0.6569 C 0 0 0 0 0 0 1.3404 2.0567 0.3815 S 0 0 0 0 0 0 3.5941 0.2383 0.8409 C 0 0 0 0 0 0 3.5809 -1.3136 0.8796 C 0 0 0 0 0 0 2.0908 -1.7675 0.9093 C 0 0 0 0 0 0 -6.4307 4.6579 -0.0338 S 0 0 0 0 0 0 -6.6644 3.6459 1.0083 O 0 0 0 0 0 0 -7.1733 5.9292 -0.0129 O 0 0 0 0 0 0 -6.6862 3.8877 -1.6304 C 0 0 0 0 0 0 -7.1069 4.6683 -2.7259 C 0 0 0 0 0 0 -7.2734 4.0648 -3.9890 C 0 0 0 0 0 0 -7.0128 2.6886 -4.1518 C 0 0 0 0 0 0 -6.5869 1.9127 -3.0543 C 0 0 0 0 0 0 -6.4220 2.5125 -1.7897 C 0 0 0 0 0 0 -0.3646 7.4921 -1.3304 H 0 0 0 0 0 0 -0.4028 7.8037 0.4224 H 0 0 0 0 0 0 1.0265 7.1028 -0.3264 H 0 0 0 0 0 0 -2.5650 7.6565 -0.5053 H 0 0 0 0 0 0 -4.9724 7.1386 -0.4586 H 0 0 0 0 0 0 -4.1318 3.0123 0.3582 H 0 0 0 0 0 0 -0.4509 3.6588 0.4757 H 0 0 0 0 0 0 -0.8320 -0.8866 0.4879 H 0 0 0 0 0 0 3.9621 0.6595 1.7771 H 0 0 0 0 0 0 4.2008 0.6246 0.0212 H 0 0 0 0 0 0 4.1491 -1.7096 1.7218 H 0 0 0 0 0 0 4.0494 -1.6945 -0.0287 H 0 0 0 0 0 0 1.8348 -2.2060 1.8744 H 0 0 0 0 0 0 1.8798 -2.5069 0.1360 H 0 0 0 0 0 0 -7.3049 5.7218 -2.5895 H 0 0 0 0 0 0 -7.6015 4.6565 -4.8315 H 0 0 0 0 0 0 -7.1404 2.2262 -5.1205 H 0 0 0 0 0 0 -6.3855 0.8583 -3.1803 H 0 0 0 0 0 0 -6.0937 1.9265 -0.9424 H 0 0 0 0 0 0 1 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 20 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 47 1 0 0 0 M END > ZINC03230806 > 33.9146 > 5.42408e-05 > 1 > ZINC03230806-1024 $$$$ ZINC03232029 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.5870 3.7540 -2.3245 C 0 0 0 0 0 0 -4.1566 3.2170 -2.2013 C 0 0 0 0 0 0 -3.2032 4.3300 -2.0731 N 0 0 0 0 0 0 -2.5349 4.7977 -3.2997 C 0 0 0 0 0 0 -1.4454 3.8248 -3.7785 C 0 0 0 0 0 0 -2.6801 4.8558 -0.5053 S 0 0 0 0 0 0 -3.7592 4.5507 0.4448 O 0 0 0 0 0 0 -2.1577 6.2240 -0.6433 O 0 0 0 0 0 0 -1.3022 3.7667 -0.1527 C 0 0 0 0 0 0 -1.5291 2.4849 0.3785 C 0 0 0 0 0 0 -0.4309 1.6471 0.6564 C 0 0 0 0 0 0 0.8888 2.0855 0.4131 C 0 0 0 0 0 0 1.1170 3.3851 -0.1156 C 0 0 0 0 0 0 0.0073 4.2154 -0.3974 C 0 0 0 0 0 0 2.4949 3.9022 -0.4129 C 0 0 0 0 0 0 3.3026 3.2360 -1.0558 O 0 0 0 0 0 0 2.7194 5.1344 0.0671 N 0 0 0 0 0 0 3.8054 5.9312 -0.0867 C 0 0 0 0 0 0 5.0703 5.5818 -0.4677 C 0 0 0 0 0 0 5.7759 6.8152 -0.3772 C 0 0 0 0 0 0 5.0031 7.8149 0.0285 N 0 0 0 0 0 0 3.7720 7.2830 0.1950 N 0 0 0 0 0 0 2.6888 8.0873 0.6262 C 0 0 0 0 0 0 1.4224 7.9749 0.0091 C 0 0 0 0 0 0 0.3368 8.7447 0.4697 C 0 0 0 0 0 0 0.5164 9.6443 1.5383 C 0 0 0 0 0 0 1.7825 9.7784 2.1413 C 0 0 0 0 0 0 2.8670 9.0030 1.6851 C 0 0 0 0 0 0 7.2216 7.0826 -0.6667 C 0 0 0 0 0 0 2.1809 1.0118 0.8228 Cl 0 0 0 0 0 0 -5.6996 4.3876 -3.2044 H 0 0 0 0 0 0 -6.3042 2.9374 -2.4078 H 0 0 0 0 0 0 -5.8604 4.3458 -1.4499 H 0 0 0 0 0 0 -3.9148 2.6000 -3.0662 H 0 0 0 0 0 0 -4.0810 2.5701 -1.3267 H 0 0 0 0 0 0 -3.2826 4.9338 -4.0820 H 0 0 0 0 0 0 -2.1029 5.7840 -3.1256 H 0 0 0 0 0 0 -0.6649 3.6893 -3.0321 H 0 0 0 0 0 0 -1.8496 2.8426 -4.0209 H 0 0 0 0 0 0 -0.9658 4.2065 -4.6803 H 0 0 0 0 0 0 -2.5398 2.1579 0.5752 H 0 0 0 0 0 0 -0.5979 0.6625 1.0694 H 0 0 0 0 0 0 0.1434 5.1993 -0.8217 H 0 0 0 0 0 0 1.9556 5.5561 0.5708 H 0 0 0 0 0 0 5.4408 4.6075 -0.7530 H 0 0 0 0 0 0 1.2786 7.3109 -0.8297 H 0 0 0 0 0 0 -0.6326 8.6488 -0.0009 H 0 0 0 0 0 0 -0.3158 10.2381 1.8892 H 0 0 0 0 0 0 1.9234 10.4757 2.9545 H 0 0 0 0 0 0 3.8381 9.1039 2.1489 H 0 0 0 0 0 0 7.7389 7.4372 0.2248 H 0 0 0 0 0 0 7.7293 6.1819 -1.0111 H 0 0 0 0 0 0 7.3304 7.8431 -1.4400 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03232029 > -4.00317 > 0.00011935 > 1 > ZINC03232029-1025 $$$$ ZINC03233764 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.4619 3.4044 0.4576 C 0 0 0 0 0 0 1.3992 1.9062 0.2442 C 0 0 0 0 0 0 0.2468 1.1848 0.6139 C 0 0 0 0 0 0 0.1911 -0.2086 0.4166 C 0 0 0 0 0 0 1.2866 -0.9023 -0.1444 C 0 0 0 0 0 0 2.4362 -0.1690 -0.5169 C 0 0 0 0 0 0 2.4945 1.2246 -0.3221 C 0 0 0 0 0 0 1.2259 -2.3606 -0.3590 C 0 0 0 0 0 0 0.1023 -2.9702 -0.7828 C 0 0 0 0 0 0 2.3934 -3.0348 -0.0381 N 0 0 0 0 0 0 2.5214 -4.4177 -0.1089 N 0 0 0 0 0 0 3.5825 -5.0319 0.4252 C 0 0 0 0 0 0 4.5004 -4.4198 0.9710 O 0 0 0 0 0 0 3.6301 -6.5215 0.2641 C 0 0 0 0 0 0 2.4563 -7.3085 0.3534 C 0 0 0 0 0 0 2.5269 -8.7120 0.2337 C 0 0 0 0 0 0 3.7729 -9.3403 0.0389 C 0 0 0 0 0 0 4.9430 -8.5599 -0.0304 C 0 0 0 0 0 0 4.8753 -7.1584 0.0723 C 0 0 0 0 0 0 6.5335 -9.3538 -0.2538 S 0 0 0 0 0 0 6.3048 -10.7199 -0.7481 O 0 0 0 0 0 0 7.4141 -8.4309 -0.9847 O 0 0 0 0 0 0 7.1464 -9.4858 1.3646 N 0 0 0 0 0 0 7.7320 -8.3038 2.0309 C 0 0 0 0 0 0 6.7709 -7.6980 3.0715 C 0 0 0 0 0 0 6.2690 -8.7597 4.0572 C 0 0 0 0 0 0 5.6221 -9.9164 3.2864 C 0 0 0 0 0 0 6.6045 -10.5200 2.2672 C 0 0 0 0 0 0 1.8748 3.6269 1.4417 H 0 0 0 0 0 0 2.0921 3.8790 -0.2952 H 0 0 0 0 0 0 0.4686 3.8494 0.3925 H 0 0 0 0 0 0 -0.5989 1.6952 1.0516 H 0 0 0 0 0 0 -0.6973 -0.7466 0.7125 H 0 0 0 0 0 0 3.2792 -0.6712 -0.9685 H 0 0 0 0 0 0 3.3827 1.7666 -0.6134 H 0 0 0 0 0 0 0.0345 -4.0375 -0.9204 H 0 0 0 0 0 0 -0.7860 -2.3973 -1.0078 H 0 0 0 0 0 0 3.1624 -2.5488 0.4145 H 0 0 0 0 0 0 1.8017 -4.9074 -0.6159 H 0 0 0 0 0 0 1.4955 -6.8449 0.5286 H 0 0 0 0 0 0 1.6280 -9.3086 0.2995 H 0 0 0 0 0 0 3.8425 -10.4151 -0.0498 H 0 0 0 0 0 0 5.7873 -6.5800 0.0157 H 0 0 0 0 0 0 8.6577 -8.6100 2.5192 H 0 0 0 0 0 0 8.0156 -7.5538 1.2914 H 0 0 0 0 0 0 5.9215 -7.2313 2.5744 H 0 0 0 0 0 0 7.2755 -6.8972 3.6135 H 0 0 0 0 0 0 5.5528 -8.3202 4.7521 H 0 0 0 0 0 0 7.1013 -9.1323 4.6557 H 0 0 0 0 0 0 4.7252 -9.5636 2.7770 H 0 0 0 0 0 0 5.2935 -10.6888 3.9827 H 0 0 0 0 0 0 6.1209 -11.3092 1.6902 H 0 0 0 0 0 0 7.4372 -10.9932 2.7888 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03233764 > -4.52847 > 6.2463e-05 > 1 > ZINC03233764-1026 $$$$ ZINC03236251 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.7380 -5.8497 0.4010 C 0 0 0 0 0 0 2.5620 -6.5023 1.3395 C 0 0 0 0 0 0 2.5914 -6.0740 2.6775 C 0 0 0 0 0 0 1.7877 -4.9946 3.0807 C 0 0 0 0 0 0 0.9632 -4.3422 2.1443 C 0 0 0 0 0 0 0.9363 -4.7440 0.7841 C 0 0 0 0 0 0 0.0040 -3.9944 -0.2036 C 0 0 0 0 0 0 0.0147 -4.5189 -1.6721 C 0 0 0 0 0 0 -1.1957 -5.4382 -1.8181 C 0 0 0 0 0 0 -2.2510 -4.7372 -0.9729 C 0 0 0 0 0 0 -1.4711 -4.2327 0.2448 C 0 0 0 0 0 0 0.3547 -2.4774 -0.2495 C 0 0 0 0 0 0 -0.5110 -1.6549 -0.5475 O 0 0 0 0 0 0 1.6265 -2.1431 0.0369 N 0 0 0 0 0 0 2.2290 -0.8595 0.0829 C 0 0 0 0 0 0 1.7672 0.2408 -0.6810 C 0 0 0 0 0 0 2.4233 1.4850 -0.6009 C 0 0 0 0 0 0 3.5397 1.6332 0.2426 C 0 0 0 0 0 0 4.0234 0.5396 0.9852 C 0 0 0 0 0 0 3.3694 -0.7056 0.9019 C 0 0 0 0 0 0 4.3623 3.2209 0.3590 S 0 0 0 0 0 0 5.7374 2.9964 0.8291 O 0 0 0 0 0 0 4.1064 3.9686 -0.8809 O 0 0 0 0 0 0 3.5040 4.0246 1.6355 N 0 0 0 0 0 0 2.1733 4.6081 1.3714 C 0 0 0 0 0 0 1.0450 3.7262 1.9379 C 0 0 0 0 0 0 1.2722 3.4156 3.4220 C 0 0 0 0 0 0 2.6481 2.7656 3.6096 C 0 0 0 0 0 0 3.7672 3.6567 3.0408 C 0 0 0 0 0 0 3.3859 -6.7015 3.5749 F 0 0 0 0 0 0 1.7368 -6.2408 -0.6032 H 0 0 0 0 0 0 3.1698 -7.3424 1.0371 H 0 0 0 0 0 0 1.8013 -4.6748 4.1123 H 0 0 0 0 0 0 0.3433 -3.5222 2.4802 H 0 0 0 0 0 0 -0.1539 -3.6913 -2.3657 H 0 0 0 0 0 0 0.9487 -4.9597 -2.0111 H 0 0 0 0 0 0 -0.9740 -6.4239 -1.4061 H 0 0 0 0 0 0 -1.5061 -5.5666 -2.8558 H 0 0 0 0 0 0 -3.0791 -5.3928 -0.7010 H 0 0 0 0 0 0 -2.6639 -3.8893 -1.5227 H 0 0 0 0 0 0 -1.5150 -5.0079 1.0111 H 0 0 0 0 0 0 -1.9449 -3.3541 0.6857 H 0 0 0 0 0 0 2.1919 -2.9208 0.3447 H 0 0 0 0 0 0 0.9163 0.1492 -1.3404 H 0 0 0 0 0 0 2.0756 2.3289 -1.1789 H 0 0 0 0 0 0 4.8918 0.6669 1.6153 H 0 0 0 0 0 0 3.7479 -1.5368 1.4795 H 0 0 0 0 0 0 2.1348 5.5971 1.8294 H 0 0 0 0 0 0 2.0350 4.7659 0.3010 H 0 0 0 0 0 0 0.9775 2.7953 1.3757 H 0 0 0 0 0 0 0.0856 4.2279 1.8063 H 0 0 0 0 0 0 0.4880 2.7553 3.7936 H 0 0 0 0 0 0 1.2134 4.3348 4.0062 H 0 0 0 0 0 0 2.6621 1.7905 3.1232 H 0 0 0 0 0 0 2.8292 2.5793 4.6689 H 0 0 0 0 0 0 4.7342 3.1597 3.1269 H 0 0 0 0 0 0 3.8453 4.5728 3.6272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 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 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 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC03236251 > 35.2837 > 8.25667e-05 > 1 > ZINC03236251-1027 $$$$ ZINC03236275 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2342 8.7047 0.5789 C 0 0 0 0 0 0 -1.0835 7.7631 0.6670 C 0 0 0 0 0 0 -0.9221 6.4379 0.3804 C 0 0 0 0 0 0 0.4364 6.1182 0.6773 C 0 0 0 0 0 0 1.0017 7.2823 1.1356 C 0 0 0 0 0 0 0.0817 8.2878 1.1286 O 0 0 0 0 0 0 2.3613 7.6663 1.6214 C 0 0 0 0 0 0 1.1640 4.8331 0.5717 C 0 0 0 0 0 0 2.2545 4.6519 1.1108 O 0 0 0 0 0 0 0.5498 3.9029 -0.1710 N 0 0 0 0 0 0 0.9251 2.5463 -0.3681 C 0 0 0 0 0 0 2.2769 2.1755 -0.5579 C 0 0 0 0 0 0 2.6277 0.8298 -0.7789 C 0 0 0 0 0 0 1.6313 -0.1753 -0.8266 C 0 0 0 0 0 0 0.2854 0.1955 -0.6525 C 0 0 0 0 0 0 -0.0706 1.5388 -0.4253 C 0 0 0 0 0 0 -1.8143 1.9121 -0.1578 S 0 0 0 0 0 0 -2.1266 3.2311 -0.7309 O 0 0 0 0 0 0 -2.6415 0.7335 -0.4531 O 0 0 0 0 0 0 -1.9205 2.1508 1.5463 N 0 0 0 0 0 0 -1.3523 1.4319 2.5284 C 0 0 0 0 0 0 -1.2371 0.0289 2.4408 C 0 0 0 0 0 0 -0.6251 -0.7023 3.4765 C 0 0 0 0 0 0 -0.1226 -0.0386 4.6226 C 0 0 0 0 0 0 -0.2531 1.3613 4.7069 C 0 0 0 0 0 0 -0.8657 2.0939 3.6728 C 0 0 0 0 0 0 0.4915 -0.6721 5.6799 O 0 0 0 0 0 0 0.6433 -2.0828 5.6189 C 0 0 0 0 0 0 1.8865 -1.5126 -1.0340 O 0 0 0 0 0 0 3.2374 -1.9206 -1.1960 C 0 0 0 0 0 0 -1.9971 9.5417 -0.0780 H 0 0 0 0 0 0 -3.1193 8.2053 0.1850 H 0 0 0 0 0 0 -2.4800 9.1056 1.5622 H 0 0 0 0 0 0 -1.6929 5.7828 0.0006 H 0 0 0 0 0 0 3.1194 7.4281 0.8754 H 0 0 0 0 0 0 2.4189 8.7342 1.8324 H 0 0 0 0 0 0 2.6093 7.1272 2.5358 H 0 0 0 0 0 0 -0.3737 4.1612 -0.4994 H 0 0 0 0 0 0 3.0607 2.9194 -0.5362 H 0 0 0 0 0 0 3.6735 0.5968 -0.9105 H 0 0 0 0 0 0 -0.4844 -0.5612 -0.6855 H 0 0 0 0 0 0 -2.2133 3.0807 1.7958 H 0 0 0 0 0 0 -1.6262 -0.5037 1.5853 H 0 0 0 0 0 0 -0.5577 -1.7736 3.3672 H 0 0 0 0 0 0 0.1253 1.8778 5.5768 H 0 0 0 0 0 0 -0.9422 3.1674 3.7669 H 0 0 0 0 0 0 1.2518 -2.3819 4.7643 H 0 0 0 0 0 0 1.1488 -2.4293 6.5202 H 0 0 0 0 0 0 -0.3232 -2.5859 5.5694 H 0 0 0 0 0 0 3.8332 -1.6881 -0.3122 H 0 0 0 0 0 0 3.2720 -3.0003 -1.3414 H 0 0 0 0 0 0 3.6922 -1.4559 -2.0719 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 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 35 1 0 0 0 7 36 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 38 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03236275 > -11.8509 > 7.76254e-05 > 1 > ZINC03236275-1028 $$$$ ZINC03239528 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.9346 -3.7752 -1.7741 C 0 0 0 0 0 0 7.2534 -4.2232 -0.4746 C 0 0 0 0 0 0 6.6110 -5.5329 -0.6161 N 0 0 0 0 0 0 5.2653 -5.5631 -0.9810 C 0 0 0 0 0 0 4.5225 -6.6843 -1.1499 C 0 0 0 0 0 0 5.1862 -8.0036 -0.9289 C 0 0 0 0 0 0 4.6172 -9.0927 -1.0307 O 0 0 0 0 0 0 6.6288 -7.9405 -0.5557 C 0 0 0 0 0 0 7.2891 -6.6972 -0.4135 C 0 0 0 0 0 0 8.5962 -6.6141 -0.0761 N 0 0 0 0 0 0 9.2929 -7.7474 0.1293 C 0 0 0 0 0 0 8.7243 -9.0255 0.0092 C 0 0 0 0 0 0 7.3654 -9.1218 -0.3395 C 0 0 0 0 0 0 10.7508 -7.5766 0.4951 C 0 0 0 0 0 0 3.0809 -6.6120 -1.5515 C 0 0 0 0 0 0 2.3559 -7.5741 -1.8033 O 0 0 0 0 0 0 2.6252 -5.3419 -1.6113 O 0 0 0 0 0 0 1.2857 -5.0861 -2.0305 C 0 0 0 0 0 0 0.9928 -3.5861 -1.9394 C 0 0 0 0 0 0 0.0786 -3.1109 -2.6081 O 0 0 0 0 0 0 1.7671 -2.8846 -1.0911 N 0 0 0 0 0 0 1.7674 -1.4989 -0.7754 C 0 0 0 0 0 0 1.0721 -0.5170 -1.5195 C 0 0 0 0 0 0 1.1404 0.8379 -1.1436 C 0 0 0 0 0 0 1.8993 1.2451 -0.0300 C 0 0 0 0 0 0 2.6010 0.2627 0.7100 C 0 0 0 0 0 0 2.5353 -1.0935 0.3361 C 0 0 0 0 0 0 1.9063 2.5915 0.2613 O 0 0 0 0 0 0 2.6463 3.0350 1.3891 C 0 0 0 0 0 0 2.4845 4.5516 1.5042 C 0 0 0 0 0 0 7.2186 -3.7049 -2.5931 H 0 0 0 0 0 0 8.3990 -2.7968 -1.6511 H 0 0 0 0 0 0 8.7154 -4.4768 -2.0696 H 0 0 0 0 0 0 6.5158 -3.4785 -0.1744 H 0 0 0 0 0 0 7.9821 -4.2437 0.3373 H 0 0 0 0 0 0 4.8510 -4.5793 -1.1426 H 0 0 0 0 0 0 9.3110 -9.9174 0.1773 H 0 0 0 0 0 0 6.9019 -10.0931 -0.4391 H 0 0 0 0 0 0 11.0784 -8.3736 1.1625 H 0 0 0 0 0 0 11.3669 -7.6017 -0.4035 H 0 0 0 0 0 0 10.9167 -6.6238 0.9988 H 0 0 0 0 0 0 0.5715 -5.6194 -1.4005 H 0 0 0 0 0 0 1.1396 -5.4205 -3.0593 H 0 0 0 0 0 0 2.4391 -3.4551 -0.6024 H 0 0 0 0 0 0 0.4828 -0.7711 -2.3872 H 0 0 0 0 0 0 0.6031 1.5773 -1.7192 H 0 0 0 0 0 0 3.1975 0.5239 1.5701 H 0 0 0 0 0 0 3.0801 -1.8204 0.9202 H 0 0 0 0 0 0 2.2785 2.5569 2.2983 H 0 0 0 0 0 0 3.7025 2.7867 1.2733 H 0 0 0 0 0 0 2.8544 5.0519 0.6090 H 0 0 0 0 0 0 1.4361 4.8228 1.6299 H 0 0 0 0 0 0 3.0371 4.9405 2.3594 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 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 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03239528 > -26.1131 > 5.36891e-05 > 1 > ZINC03239528-1029 $$$$ ZINC03240965 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0877 -2.0475 -2.4226 C 0 0 0 0 0 0 0.4444 -1.1593 -1.3901 C 0 0 0 0 0 0 -0.3199 -1.1023 -0.2079 C 0 0 0 0 0 0 -1.4559 -1.9333 -0.0531 C 0 0 0 0 0 0 -1.8026 -2.8212 -1.0931 C 0 0 0 0 0 0 -1.0367 -2.8801 -2.2722 C 0 0 0 0 0 0 -2.2651 -1.9621 1.1130 N 0 0 0 0 0 0 -2.3430 -1.1009 2.1438 C 0 0 0 0 0 0 -1.7014 -0.0568 2.2338 O 0 0 0 0 0 0 -3.3148 -1.4789 3.2668 C 0 0 0 0 0 0 -4.1045 -2.5951 2.8633 O 0 0 0 0 0 0 -4.7285 -3.3459 3.7797 C 0 0 0 0 0 0 -4.7367 -3.1383 4.9909 O 0 0 0 0 0 0 -5.4598 -4.5406 3.1676 C 0 0 0 0 0 0 -4.5988 -5.2955 2.2004 C 0 0 0 0 0 0 -3.5768 -6.1694 2.4808 C 0 0 0 0 0 0 -2.9501 -6.6909 1.3098 C 0 0 0 0 0 0 -3.5153 -6.2244 0.1537 C 0 0 0 0 0 0 -4.8107 -5.1051 0.4759 S 0 0 0 0 0 0 -3.0183 -6.6289 -1.5063 S 0 0 0 0 0 0 -3.4740 -5.5331 -2.3735 O 0 0 0 0 0 0 -1.5995 -7.0069 -1.4379 O 0 0 0 0 0 0 -3.9299 -8.0472 -1.9094 N 0 0 0 0 0 0 -3.5216 -9.3573 -1.3649 C 0 0 0 0 0 0 -4.4104 -9.7790 -0.1808 C 0 0 0 0 0 0 -5.8956 -9.7369 -0.5593 C 0 0 0 0 0 0 -6.2593 -8.3370 -1.0676 C 0 0 0 0 0 0 -5.3615 -7.9194 -2.2467 C 0 0 0 0 0 0 0.6766 -2.0923 -3.3275 H 0 0 0 0 0 0 1.3092 -0.5217 -1.5010 H 0 0 0 0 0 0 -0.0087 -0.4193 0.5680 H 0 0 0 0 0 0 -2.6635 -3.4656 -1.0017 H 0 0 0 0 0 0 -1.3157 -3.5676 -3.0584 H 0 0 0 0 0 0 -2.9170 -2.7295 1.1841 H 0 0 0 0 0 0 -2.7257 -1.7023 4.1586 H 0 0 0 0 0 0 -3.9593 -0.6294 3.4968 H 0 0 0 0 0 0 -5.7869 -5.2004 3.9712 H 0 0 0 0 0 0 -6.3596 -4.1780 2.6708 H 0 0 0 0 0 0 -3.2511 -6.4420 3.4752 H 0 0 0 0 0 0 -2.1195 -7.3813 1.3404 H 0 0 0 0 0 0 -3.5915 -10.0982 -2.1621 H 0 0 0 0 0 0 -2.4728 -9.3325 -1.0664 H 0 0 0 0 0 0 -4.2309 -9.1253 0.6725 H 0 0 0 0 0 0 -4.1383 -10.7840 0.1440 H 0 0 0 0 0 0 -6.5124 -9.9986 0.3010 H 0 0 0 0 0 0 -6.1028 -10.4778 -1.3325 H 0 0 0 0 0 0 -6.1665 -7.6177 -0.2543 H 0 0 0 0 0 0 -7.3055 -8.3132 -1.3752 H 0 0 0 0 0 0 -5.5867 -6.8973 -2.5545 H 0 0 0 0 0 0 -5.5695 -8.5495 -3.1120 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 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 14 38 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 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 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03240965 > -14.3158 > 0.000125159 > 1 > ZINC03240965-1030 $$$$ ZINC03240984 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.4360 1.7586 -1.8116 C 0 0 0 0 0 0 5.9399 2.0458 -1.6393 C 0 0 0 0 0 0 5.5030 2.0855 0.1305 S 0 0 0 0 0 0 6.1946 3.2329 0.7328 O 0 0 0 0 0 0 5.7039 0.7313 0.6633 O 0 0 0 0 0 0 3.7477 2.4240 0.1225 C 0 0 0 0 0 0 3.2870 3.7608 0.1564 C 0 0 0 0 0 0 1.8997 4.0241 0.1160 C 0 0 0 0 0 0 1.0220 2.9293 0.0358 C 0 0 0 0 0 0 1.4646 1.5854 -0.0095 C 0 0 0 0 0 0 2.8502 1.3387 0.0289 C 0 0 0 0 0 0 0.3743 0.7446 -0.0935 N 0 0 0 0 0 0 -0.6601 1.5967 -0.0883 C 0 0 0 0 0 0 -0.3570 2.9282 -0.0155 O 0 0 0 0 0 0 -2.3686 1.1994 -0.1693 S 0 0 0 0 0 0 -2.2151 -0.6133 -0.3224 C 0 0 0 0 0 0 -3.5408 -1.3633 -0.4459 C 0 0 0 0 0 0 -3.5187 -2.5578 -0.7305 O 0 0 0 0 0 0 -4.6589 -0.6462 -0.2356 N 0 0 0 0 0 0 -6.0242 -1.0401 -0.2743 C 0 0 0 0 0 0 -6.9889 -0.0108 -0.2928 C 0 0 0 0 0 0 -8.3631 -0.3161 -0.3177 C 0 0 0 0 0 0 -8.7957 -1.6589 -0.3183 C 0 0 0 0 0 0 -7.8347 -2.6905 -0.2905 C 0 0 0 0 0 0 -6.4598 -2.3868 -0.2657 C 0 0 0 0 0 0 -10.2798 -1.9979 -0.3458 C 0 0 0 0 0 0 -10.9984 -1.4801 0.9090 C 0 0 0 0 0 0 -10.9482 -1.4929 -1.6332 C 0 0 0 0 0 0 7.7010 0.7990 -1.3655 H 0 0 0 0 0 0 7.7170 1.7306 -2.8641 H 0 0 0 0 0 0 8.0377 2.5250 -1.3212 H 0 0 0 0 0 0 5.3289 1.2760 -2.1063 H 0 0 0 0 0 0 5.6667 3.0104 -2.0620 H 0 0 0 0 0 0 4.0079 4.5660 0.2286 H 0 0 0 0 0 0 1.5157 5.0332 0.1518 H 0 0 0 0 0 0 3.2330 0.3283 0.0098 H 0 0 0 0 0 0 -1.6087 -0.8465 -1.1983 H 0 0 0 0 0 0 -1.6826 -1.0033 0.5456 H 0 0 0 0 0 0 -4.4829 0.3338 -0.0676 H 0 0 0 0 0 0 -6.6846 1.0255 -0.2930 H 0 0 0 0 0 0 -9.0851 0.4867 -0.3363 H 0 0 0 0 0 0 -8.1436 -3.7255 -0.2859 H 0 0 0 0 0 0 -5.7604 -3.2082 -0.2339 H 0 0 0 0 0 0 -10.3716 -3.0852 -0.3423 H 0 0 0 0 0 0 -10.5407 -1.8835 1.8130 H 0 0 0 0 0 0 -10.9621 -0.3928 0.9762 H 0 0 0 0 0 0 -12.0475 -1.7766 0.9115 H 0 0 0 0 0 0 -10.4550 -1.9051 -2.5142 H 0 0 0 0 0 0 -11.9963 -1.7899 -1.6744 H 0 0 0 0 0 0 -10.9093 -0.4063 -1.7099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 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 26 28 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 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03240984 > -50.4628 > 9.2915e-05 > 1 > ZINC03240984-1031 $$$$ ZINC03241605 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.1417 2.9378 1.9769 C 0 0 0 0 0 0 1.0142 3.0315 1.0682 N 0 0 0 0 0 0 -0.1865 3.6839 1.3613 C 0 0 0 0 0 0 -1.2072 3.7644 0.4442 C 0 0 0 0 0 0 -1.0495 3.1476 -0.8835 C 0 0 0 0 0 0 -1.8868 3.2171 -1.7886 O 0 0 0 0 0 0 0.1548 2.4518 -1.0999 N 0 0 0 0 0 0 1.1968 2.3623 -0.1643 C 0 0 0 0 0 0 2.2307 1.7334 -0.4034 O 0 0 0 0 0 0 0.3131 1.8175 -2.3960 C 0 0 0 0 0 0 -2.5017 4.4218 0.8076 C 0 0 0 0 0 0 -2.5336 5.4840 1.4391 O 0 0 0 0 0 0 -3.7640 3.6893 0.4890 C 0 0 0 0 0 0 -3.8168 2.3026 0.7551 C 0 0 0 0 0 0 -4.9852 1.5811 0.4673 C 0 0 0 0 0 0 -6.0766 2.1754 -0.0437 N 0 0 0 0 0 0 -6.0564 3.4940 -0.3118 C 0 0 0 0 0 0 -4.9187 4.3102 -0.0649 C 0 0 0 0 0 0 -4.9739 5.6911 -0.3900 C 0 0 0 0 0 0 -6.1398 6.2554 -0.9390 C 0 0 0 0 0 0 -7.2649 5.4492 -1.1742 C 0 0 0 0 0 0 -7.2134 4.0800 -0.8601 C 0 0 0 0 0 0 -5.0857 0.1270 0.7071 C 0 0 0 0 0 0 -3.9755 -0.7182 0.5000 C 0 0 0 0 0 0 -4.0636 -2.1015 0.7408 C 0 0 0 0 0 0 -5.2740 -2.6760 1.1983 C 0 0 0 0 0 0 -6.3974 -1.8446 1.4076 C 0 0 0 0 0 0 -6.2904 -0.4534 1.1602 C 0 0 0 0 0 0 -7.5532 -2.4534 1.8524 O 0 0 0 0 0 0 -8.7191 -1.6588 2.0083 C 0 0 0 0 0 0 -5.4310 -4.0221 1.4566 O 0 0 0 0 0 0 -4.3307 -4.8890 1.2289 C 0 0 0 0 0 0 -0.2979 4.2044 2.6499 N 0 0 0 0 0 0 3.0590 3.1329 1.4170 H 0 0 0 0 0 0 2.0632 3.6892 2.7585 H 0 0 0 0 0 0 2.1329 1.9295 2.3938 H 0 0 0 0 0 0 1.1995 1.1844 -2.4263 H 0 0 0 0 0 0 -0.5696 1.2001 -2.5729 H 0 0 0 0 0 0 0.3910 2.6171 -3.1343 H 0 0 0 0 0 0 -2.9772 1.7878 1.1989 H 0 0 0 0 0 0 -4.1323 6.3468 -0.2276 H 0 0 0 0 0 0 -6.1700 7.3097 -1.1804 H 0 0 0 0 0 0 -8.1630 5.8769 -1.5968 H 0 0 0 0 0 0 -8.0712 3.4523 -1.0439 H 0 0 0 0 0 0 -3.0459 -0.3054 0.1377 H 0 0 0 0 0 0 -3.1858 -2.7026 0.5628 H 0 0 0 0 0 0 -7.1305 0.2056 1.3140 H 0 0 0 0 0 0 -9.5449 -2.2930 2.3302 H 0 0 0 0 0 0 -8.5786 -0.8901 2.7693 H 0 0 0 0 0 0 -9.0115 -1.1896 1.0679 H 0 0 0 0 0 0 -4.0199 -4.8730 0.1834 H 0 0 0 0 0 0 -3.4824 -4.6321 1.8645 H 0 0 0 0 0 0 -4.6241 -5.9108 1.4691 H 0 0 0 0 0 0 0.5098 4.2681 3.2519 H 0 0 0 0 0 0 -1.0171 4.8974 2.8424 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 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 10 1 0 0 0 8 9 2 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 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 23 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 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03241605 > 28.1786 > 0.000122424 > 1 > ZINC03241605-1032 $$$$ ZINC03242227 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.0470 4.9544 0.0760 C 0 0 0 0 0 0 -4.5851 4.6299 0.0187 C 0 0 0 0 0 0 -3.9506 3.3719 0.2211 C 0 0 0 0 0 0 -2.6274 3.6665 0.0431 C 0 0 0 0 0 0 -2.5001 5.0155 -0.2279 N 0 0 0 0 0 0 -3.7193 5.5955 -0.2600 N 0 0 0 0 0 0 -1.3392 5.7845 -0.4789 C 0 0 0 0 0 0 -0.2105 5.6747 0.3637 C 0 0 0 0 0 0 0.9454 6.4361 0.0990 C 0 0 0 0 0 0 0.9756 7.3131 -1.0020 C 0 0 0 0 0 0 -0.1518 7.4362 -1.8355 C 0 0 0 0 0 0 -1.3092 6.6766 -1.5725 C 0 0 0 0 0 0 2.0884 8.0388 -1.2563 F 0 0 0 0 0 0 -1.5611 2.8269 0.0702 N 0 0 0 0 0 0 -1.5019 1.5375 0.4346 C 0 0 0 0 0 0 -2.4686 0.8467 0.7486 O 0 0 0 0 0 0 -0.1298 0.9296 0.3447 C 0 0 0 0 0 0 1.0289 1.6840 0.6563 C 0 0 0 0 0 0 2.3059 1.0923 0.5747 C 0 0 0 0 0 0 2.4291 -0.2556 0.1870 C 0 0 0 0 0 0 1.2845 -1.0243 -0.0956 C 0 0 0 0 0 0 0.0084 -0.4309 -0.0151 C 0 0 0 0 0 0 4.0545 -1.0017 0.0744 S 0 0 0 0 0 0 4.9761 -0.2322 0.9232 O 0 0 0 0 0 0 3.9119 -2.4549 0.2452 O 0 0 0 0 0 0 4.5124 -0.7170 -1.5754 N 0 0 0 0 0 0 3.9337 -1.5461 -2.6514 C 0 0 0 0 0 0 2.8379 -0.7868 -3.4218 C 0 0 0 0 0 0 3.3500 0.5669 -3.9285 C 0 0 0 0 0 0 3.8893 1.3901 -2.7526 C 0 0 0 0 0 0 4.9816 0.6205 -1.9880 C 0 0 0 0 0 0 -6.4027 5.3253 -0.8852 H 0 0 0 0 0 0 -6.6375 4.0754 0.3336 H 0 0 0 0 0 0 -6.2476 5.7213 0.8242 H 0 0 0 0 0 0 -4.4037 2.4170 0.4464 H 0 0 0 0 0 0 -0.2352 5.0270 1.2277 H 0 0 0 0 0 0 1.8091 6.3610 0.7433 H 0 0 0 0 0 0 -0.1276 8.1173 -2.6734 H 0 0 0 0 0 0 -2.1778 6.7760 -2.2082 H 0 0 0 0 0 0 -0.6867 3.2328 -0.2167 H 0 0 0 0 0 0 0.9540 2.7129 0.9763 H 0 0 0 0 0 0 3.1956 1.6584 0.8117 H 0 0 0 0 0 0 1.3947 -2.0635 -0.3710 H 0 0 0 0 0 0 -0.8711 -1.0240 -0.2281 H 0 0 0 0 0 0 4.7351 -1.8327 -3.3333 H 0 0 0 0 0 0 3.5393 -2.4767 -2.2413 H 0 0 0 0 0 0 1.9685 -0.6341 -2.7829 H 0 0 0 0 0 0 2.4938 -1.3916 -4.2616 H 0 0 0 0 0 0 2.5503 1.1083 -4.4347 H 0 0 0 0 0 0 4.1399 0.4115 -4.6647 H 0 0 0 0 0 0 3.0719 1.6469 -2.0795 H 0 0 0 0 0 0 4.2926 2.3361 -3.1159 H 0 0 0 0 0 0 5.3154 1.1891 -1.1192 H 0 0 0 0 0 0 5.8600 0.4960 -2.6223 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03242227 > -0.0850823 > 9.284e-05 > 1 > ZINC03242227-1033 $$$$ ZINC03248773 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.0253 -3.9496 4.3580 C 0 0 0 0 0 0 5.8299 -2.7237 3.4536 C 0 0 0 0 0 0 7.1094 -2.3807 2.6760 C 0 0 0 0 0 0 4.6422 -2.9040 2.5179 C 0 0 0 0 0 0 3.5342 -2.0319 2.6075 C 0 0 0 0 0 0 2.4362 -2.1877 1.7379 C 0 0 0 0 0 0 2.4474 -3.2173 0.7785 C 0 0 0 0 0 0 3.5424 -4.0972 0.6850 C 0 0 0 0 0 0 4.6395 -3.9384 1.5544 C 0 0 0 0 0 0 1.0634 -3.3821 -0.3477 S 0 0 0 0 0 0 1.2029 -4.6074 -1.1483 O 0 0 0 0 0 0 -0.1828 -3.0645 0.3635 O 0 0 0 0 0 0 1.2761 -2.0698 -1.4457 N 0 0 0 0 0 0 2.3823 -1.6772 -2.1012 C 0 0 0 0 0 0 2.5216 -0.3181 -2.4528 C 0 0 0 0 0 0 3.6742 0.1281 -3.1288 C 0 0 0 0 0 0 4.6968 -0.7824 -3.4692 C 0 0 0 0 0 0 4.5553 -2.1418 -3.1246 C 0 0 0 0 0 0 3.4022 -2.5889 -2.4514 C 0 0 0 0 0 0 5.8979 -0.3326 -4.1673 C 0 0 0 0 0 0 7.1202 -0.5717 -3.6838 N 0 0 0 0 0 0 7.9990 0.0048 -4.5674 N 0 0 0 0 0 0 7.2411 0.5360 -5.5255 C 0 0 0 0 0 0 5.9141 0.3424 -5.3406 N 0 0 0 0 0 0 4.7657 0.7697 -6.1386 C 0 0 0 0 0 0 5.0580 0.9207 -7.6401 C 0 0 0 0 0 0 5.8331 2.1975 -8.0120 C 0 0 0 0 0 0 7.0332 2.5151 -7.1046 C 0 0 0 0 0 0 7.8328 1.2722 -6.6895 C 0 0 0 0 0 0 6.2595 -4.8448 3.7817 H 0 0 0 0 0 0 6.8402 -3.7903 5.0646 H 0 0 0 0 0 0 5.1241 -4.1543 4.9368 H 0 0 0 0 0 0 5.6145 -1.8757 4.1056 H 0 0 0 0 0 0 6.9703 -1.4829 2.0726 H 0 0 0 0 0 0 7.9434 -2.1947 3.3531 H 0 0 0 0 0 0 7.4040 -3.1872 2.0043 H 0 0 0 0 0 0 3.5213 -1.2380 3.3404 H 0 0 0 0 0 0 1.5858 -1.5243 1.7970 H 0 0 0 0 0 0 3.5369 -4.8845 -0.0546 H 0 0 0 0 0 0 5.4806 -4.6119 1.4761 H 0 0 0 0 0 0 0.5248 -1.4033 -1.3863 H 0 0 0 0 0 0 1.7540 0.3976 -2.1962 H 0 0 0 0 0 0 3.7799 1.1740 -3.3760 H 0 0 0 0 0 0 5.3369 -2.8431 -3.3807 H 0 0 0 0 0 0 3.3127 -3.6391 -2.2165 H 0 0 0 0 0 0 3.9784 0.0245 -6.0167 H 0 0 0 0 0 0 4.3815 1.7031 -5.7263 H 0 0 0 0 0 0 4.1136 0.9256 -8.1864 H 0 0 0 0 0 0 5.5899 0.0372 -7.9968 H 0 0 0 0 0 0 5.1556 3.0525 -8.0056 H 0 0 0 0 0 0 6.1757 2.1013 -9.0434 H 0 0 0 0 0 0 6.7129 3.0567 -6.2131 H 0 0 0 0 0 0 7.6903 3.1987 -7.6436 H 0 0 0 0 0 0 8.8379 1.5838 -6.4018 H 0 0 0 0 0 0 7.9596 0.5835 -7.5249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03248773 > 8.65468 > 9.61544e-05 > 1 > ZINC03248773-1034 $$$$ ZINC03249308 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4665 -4.6964 -1.0266 C 0 0 0 0 0 0 -1.9694 -3.2663 -1.2552 C 0 0 0 0 0 0 -2.5288 -2.6239 0.0258 C 0 0 0 0 0 0 -2.9667 -1.2460 -0.2168 N 0 0 0 0 0 0 -4.2761 -0.9482 -0.4292 C 0 0 0 0 0 0 -5.1729 -1.7906 -0.4413 O 0 0 0 0 0 0 -4.5767 0.5082 -0.6708 C 0 0 0 0 0 0 -5.9073 0.9135 -0.9234 C 0 0 0 0 0 0 -6.2068 2.2628 -1.1773 C 0 0 0 0 0 0 -5.1733 3.2134 -1.1878 C 0 0 0 0 0 0 -3.8454 2.8190 -0.9364 C 0 0 0 0 0 0 -3.5212 1.4637 -0.6585 C 0 0 0 0 0 0 -2.1406 0.9488 -0.3831 C 0 0 0 0 0 0 -1.9407 -0.3218 -0.2016 N 0 0 0 0 0 0 -0.9494 1.8653 -0.2942 C 0 0 0 0 0 0 -1.0072 3.0848 -0.1361 O 0 0 0 0 0 0 0.2368 1.2466 -0.3487 N 0 0 0 0 0 0 1.4051 1.9554 -0.0246 N 0 0 2 0 0 0 2.2907 1.3836 1.3254 S 0 0 0 0 0 0 3.5276 2.1726 1.4007 O 0 0 0 0 0 0 1.3509 1.3515 2.4557 O 0 0 0 0 0 0 2.6743 -0.3136 0.8396 C 0 0 0 0 0 0 1.9756 -1.3498 1.4957 C 0 0 0 0 0 0 2.1816 -2.6949 1.1301 C 0 0 0 0 0 0 3.0967 -3.0036 0.1046 C 0 0 0 0 0 0 3.7973 -1.9743 -0.5531 C 0 0 0 0 0 0 3.5924 -0.6224 -0.1988 C 0 0 0 0 0 0 4.3666 0.4536 -0.9425 C 0 0 0 0 0 0 1.4291 -3.7984 1.8453 C 0 0 0 0 0 0 -1.0829 -5.1258 -1.9525 H 0 0 0 0 0 0 -0.6613 -4.7200 -0.2922 H 0 0 0 0 0 0 -2.2677 -5.3440 -0.6688 H 0 0 0 0 0 0 -2.7430 -3.2764 -2.0245 H 0 0 0 0 0 0 -1.1523 -2.6596 -1.6476 H 0 0 0 0 0 0 -1.7627 -2.6220 0.8029 H 0 0 0 0 0 0 -3.3409 -3.2351 0.4253 H 0 0 0 0 0 0 -6.7051 0.1831 -0.9273 H 0 0 0 0 0 0 -7.2263 2.5656 -1.3703 H 0 0 0 0 0 0 -5.3968 4.2512 -1.3910 H 0 0 0 0 0 0 -3.0979 3.5946 -0.9710 H 0 0 0 0 0 0 0.2999 0.2381 -0.3903 H 0 0 0 0 0 0 1.1315 2.9263 0.1501 H 0 0 0 0 0 0 1.2757 -1.1050 2.2818 H 0 0 0 0 0 0 3.2704 -4.0317 -0.1814 H 0 0 0 0 0 0 4.4969 -2.2318 -1.3357 H 0 0 0 0 0 0 5.0930 0.9257 -0.2803 H 0 0 0 0 0 0 4.9127 0.0384 -1.7897 H 0 0 0 0 0 0 3.7002 1.2242 -1.3293 H 0 0 0 0 0 0 1.8826 -3.9934 2.8176 H 0 0 0 0 0 0 0.3879 -3.5159 2.0035 H 0 0 0 0 0 0 1.4434 -4.7249 1.2704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03249308 > 54.0553 > 5.29711e-05 > 1 > 18_R_19_17_42 > 18_R_19_17_42 > ZINC03249308-1035 $$$$ ZINC03252412 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.5289 -1.2753 0.1476 C 0 0 0 0 0 0 -2.5570 -2.1214 0.9794 C 0 0 0 0 0 0 -1.2565 -2.2692 0.3206 N 0 0 0 0 0 0 -1.0609 -3.3874 -0.4900 C 0 0 0 0 0 0 0.0782 -3.6790 -1.1642 C 0 0 0 0 0 0 1.2280 -2.7351 -1.0351 C 0 0 0 0 0 0 2.3210 -2.8919 -1.5842 O 0 0 0 0 0 0 0.9861 -1.5437 -0.1708 C 0 0 0 0 0 0 -0.2574 -1.3571 0.4777 C 0 0 0 0 0 0 -0.5013 -0.2844 1.2653 N 0 0 0 0 0 0 0.4669 0.6346 1.4380 C 0 0 0 0 0 0 1.7307 0.5355 0.8344 C 0 0 0 0 0 0 1.9936 -0.5767 0.0150 C 0 0 0 0 0 0 0.1194 1.8095 2.3252 C 0 0 0 0 0 0 0.1888 -4.9043 -2.0198 C 0 0 0 0 0 0 1.1616 -5.2145 -2.7076 O 0 0 0 0 0 0 -0.9195 -5.6735 -1.9685 O 0 0 0 0 0 0 -0.9992 -6.8606 -2.7556 C 0 0 0 0 0 0 -2.3019 -7.6016 -2.4434 C 0 0 0 0 0 0 -2.7698 -8.3766 -3.2741 O 0 0 0 0 0 0 -2.8462 -7.3483 -1.2420 N 0 0 0 0 0 0 -4.0341 -7.8288 -0.6277 C 0 0 0 0 0 0 -4.8640 -8.8308 -1.1870 C 0 0 0 0 0 0 -6.0235 -9.2525 -0.5094 C 0 0 0 0 0 0 -6.3642 -8.6817 0.7302 C 0 0 0 0 0 0 -5.5436 -7.6881 1.2959 C 0 0 0 0 0 0 -4.3789 -7.2603 0.6229 C 0 0 0 0 0 0 -3.3312 -6.0063 1.3276 S 0 0 0 0 0 0 -3.9805 -5.5480 2.9584 C 0 0 0 0 0 0 -3.1395 -0.2685 -0.0068 H 0 0 0 0 0 0 -3.7034 -1.7224 -0.8312 H 0 0 0 0 0 0 -4.4917 -1.1849 0.6502 H 0 0 0 0 0 0 -2.9943 -3.1028 1.1608 H 0 0 0 0 0 0 -2.4329 -1.6795 1.9691 H 0 0 0 0 0 0 -1.9327 -4.0221 -0.5494 H 0 0 0 0 0 0 2.4865 1.2919 0.9899 H 0 0 0 0 0 0 2.9578 -0.6785 -0.4626 H 0 0 0 0 0 0 -0.6330 1.5302 3.0634 H 0 0 0 0 0 0 1.0006 2.1660 2.8585 H 0 0 0 0 0 0 -0.2766 2.6274 1.7238 H 0 0 0 0 0 0 -0.9689 -6.6134 -3.8183 H 0 0 0 0 0 0 -0.1613 -7.5269 -2.5425 H 0 0 0 0 0 0 -2.3443 -6.6633 -0.6927 H 0 0 0 0 0 0 -4.6350 -9.2958 -2.1335 H 0 0 0 0 0 0 -6.6510 -10.0172 -0.9448 H 0 0 0 0 0 0 -7.2551 -9.0074 1.2477 H 0 0 0 0 0 0 -5.8255 -7.2665 2.2470 H 0 0 0 0 0 0 -4.9831 -5.1288 2.8708 H 0 0 0 0 0 0 -4.0142 -6.4162 3.6172 H 0 0 0 0 0 0 -3.3367 -4.7973 3.4172 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 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 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03252412 > -32.6256 > 0.000225626 > 1 > ZINC03252412-1036 $$$$ ZINC03256702 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.6584 4.5789 -2.5092 C 0 0 0 0 0 0 -9.9890 4.1148 -1.2202 C 0 0 0 0 0 0 -10.6308 4.1622 -0.1724 O 0 0 0 0 0 0 -8.5818 3.6264 -1.3037 C 0 0 0 0 0 0 -7.9232 3.2170 -0.1231 C 0 0 0 0 0 0 -6.5947 2.7509 -0.1618 C 0 0 0 0 0 0 -5.8936 2.6913 -1.3891 C 0 0 0 0 0 0 -6.5540 3.0859 -2.5713 C 0 0 0 0 0 0 -7.8825 3.5533 -2.5315 C 0 0 0 0 0 0 -4.5603 2.2133 -1.5132 N 0 0 0 0 0 0 -3.5994 2.1304 -0.5757 C 0 0 0 0 0 0 -3.7346 2.4845 0.5925 O 0 0 0 0 0 0 -2.2569 1.5658 -1.0382 C 0 0 0 0 0 0 -1.0502 2.3517 -0.4722 C 0 0 1 0 0 0 -1.2308 2.6750 0.5538 H 0 0 0 0 0 0 0.2263 1.5254 -0.4349 C 0 0 0 0 0 0 0.2115 0.4080 0.0842 O 0 0 0 0 0 0 1.3203 2.0967 -0.9925 N 0 0 0 0 0 0 1.1081 3.3567 -1.6024 C 0 0 0 0 0 0 2.0499 4.0367 -2.1738 N 0 0 0 0 0 0 1.7078 5.2630 -2.7391 C 0 0 0 0 0 0 1.4856 5.3585 -4.1277 C 0 0 0 0 0 0 1.1532 6.5954 -4.7134 C 0 0 0 0 0 0 1.0478 7.7617 -3.9155 C 0 0 0 0 0 0 1.2875 7.6604 -2.5310 C 0 0 0 0 0 0 1.6218 6.4254 -1.9443 C 0 0 0 0 0 0 0.7266 9.0095 -4.4026 O 0 0 0 0 0 0 0.5079 9.1476 -5.7987 C 0 0 0 0 0 0 -0.6506 3.7901 -1.4490 S 0 0 0 0 0 0 2.6043 1.3902 -0.9613 C 0 0 0 0 0 0 3.9419 2.0839 -0.7879 C 0 0 0 0 0 0 3.6016 1.4066 -2.1041 C 0 0 0 0 0 0 -10.7191 3.7577 -3.2224 H 0 0 0 0 0 0 -11.6696 4.9276 -2.3001 H 0 0 0 0 0 0 -10.0974 5.4001 -2.9539 H 0 0 0 0 0 0 -8.4381 3.2573 0.8272 H 0 0 0 0 0 0 -6.1378 2.4375 0.7654 H 0 0 0 0 0 0 -6.0449 3.0422 -3.5231 H 0 0 0 0 0 0 -8.3490 3.8519 -3.4583 H 0 0 0 0 0 0 -4.2830 1.9492 -2.4441 H 0 0 0 0 0 0 -2.2045 1.5260 -2.1264 H 0 0 0 0 0 0 -2.2319 0.5308 -0.6941 H 0 0 0 0 0 0 1.5706 4.4801 -4.7506 H 0 0 0 0 0 0 0.9876 6.6227 -5.7789 H 0 0 0 0 0 0 1.2178 8.5439 -1.9138 H 0 0 0 0 0 0 1.8098 6.3754 -0.8817 H 0 0 0 0 0 0 0.2754 10.1881 -6.0249 H 0 0 0 0 0 0 1.3968 8.8769 -6.3701 H 0 0 0 0 0 0 -0.3357 8.5416 -6.1317 H 0 0 0 0 0 0 2.5751 0.4270 -0.4529 H 0 0 0 0 0 0 3.9897 3.1698 -0.7672 H 0 0 0 0 0 0 4.6755 1.5914 -0.1525 H 0 0 0 0 0 0 4.1137 0.4725 -2.3270 H 0 0 0 0 0 0 3.4210 2.0363 -2.9716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 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 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 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 13 42 1 0 0 0 14 15 1 0 0 0 14 29 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 30 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03256702 > 14_S_29_16_13_15 > 42.4286 > 8.74128e-05 > 1 > 14_S_29_16_13_15 > 14_S_29_16_13_15 > ZINC03256702-1037 $$$$ ZINC03261859 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.3939 9.4937 -3.2255 C 0 0 0 0 0 0 -5.0235 8.8653 -3.4528 C 0 0 0 0 0 0 -4.4335 9.0981 -4.5066 O 0 0 0 0 0 0 -4.4686 7.9947 -2.3762 C 0 0 0 0 0 0 -3.2001 7.3999 -2.5557 C 0 0 0 0 0 0 -2.6474 6.5714 -1.5605 C 0 0 0 0 0 0 -3.3543 6.3150 -0.3675 C 0 0 0 0 0 0 -4.6211 6.9154 -0.1784 C 0 0 0 0 0 0 -5.1727 7.7449 -1.1747 C 0 0 0 0 0 0 -2.7246 5.4719 0.5855 N 0 0 0 0 0 0 -3.2249 4.8443 1.6660 C 0 0 0 0 0 0 -4.3800 4.9578 2.0684 O 0 0 0 0 0 0 -2.2581 3.9238 2.4183 C 0 0 0 0 0 0 -1.0396 3.8227 1.6890 O 0 0 0 0 0 0 -0.1631 2.8460 1.9578 C 0 0 0 0 0 0 -0.3080 2.0213 2.8598 O 0 0 0 0 0 0 1.0066 2.9052 1.0324 C 0 0 0 0 0 0 2.3281 3.0105 1.5573 C 0 0 0 0 0 0 2.6199 3.0060 2.9500 C 0 0 0 0 0 0 3.9432 3.1191 3.4138 C 0 0 0 0 0 0 4.9979 3.2438 2.4968 C 0 0 0 0 0 0 4.7157 3.2578 1.1206 C 0 0 0 0 0 0 3.3980 3.1444 0.6383 C 0 0 0 0 0 0 3.2059 3.1879 -0.6875 N 0 0 0 0 0 0 1.9708 3.0735 -1.1976 C 0 0 0 0 0 0 0.8154 2.8996 -0.3877 C 0 0 0 0 0 0 -0.5949 2.7023 -0.9855 C 0 0 0 0 0 0 -0.6793 2.0682 -2.3792 C 0 0 0 0 0 0 -0.4520 3.0716 -3.5169 C 0 0 0 0 0 0 0.7804 3.9561 -3.3011 C 0 0 0 0 0 0 1.9674 3.1777 -2.7213 C 0 0 0 0 0 0 -6.3761 10.1350 -2.3449 H 0 0 0 0 0 0 -6.6749 10.1001 -4.0864 H 0 0 0 0 0 0 -7.1485 8.7198 -3.0895 H 0 0 0 0 0 0 -2.6423 7.5792 -3.4649 H 0 0 0 0 0 0 -1.6750 6.1315 -1.7296 H 0 0 0 0 0 0 -5.1905 6.7603 0.7257 H 0 0 0 0 0 0 -6.1432 8.1819 -0.9926 H 0 0 0 0 0 0 -1.7584 5.2395 0.4065 H 0 0 0 0 0 0 -2.7355 2.9485 2.5338 H 0 0 0 0 0 0 -2.0698 4.3258 3.4147 H 0 0 0 0 0 0 1.8473 2.9073 3.6970 H 0 0 0 0 0 0 4.1488 3.1068 4.4761 H 0 0 0 0 0 0 6.0174 3.3304 2.8451 H 0 0 0 0 0 0 5.5179 3.3589 0.4063 H 0 0 0 0 0 0 -1.1248 3.6546 -0.9850 H 0 0 0 0 0 0 -1.1632 2.0348 -0.3375 H 0 0 0 0 0 0 -0.0014 1.2163 -2.4485 H 0 0 0 0 0 0 -1.6779 1.6492 -2.5134 H 0 0 0 0 0 0 -0.3492 2.5197 -4.4524 H 0 0 0 0 0 0 -1.3305 3.7073 -3.6378 H 0 0 0 0 0 0 1.0639 4.3784 -4.2657 H 0 0 0 0 0 0 0.5505 4.8082 -2.6600 H 0 0 0 0 0 0 2.0420 2.1812 -3.1570 H 0 0 0 0 0 0 2.8786 3.6939 -3.0292 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 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03261859 > -8.36034 > 0.000114242 > 1 > ZINC03261859-1038 $$$$ ZINC03262716 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -12.4865 -1.7540 -0.5132 C 0 0 0 0 0 0 -11.1201 -1.0837 -0.3598 C 0 0 0 0 0 0 -10.1162 -2.0465 -0.6448 O 0 0 0 0 0 0 -8.7962 -1.6613 -0.5596 C 0 0 0 0 0 0 -7.8264 -2.6433 -0.8367 C 0 0 0 0 0 0 -6.4520 -2.3442 -0.7753 C 0 0 0 0 0 0 -6.0205 -1.0427 -0.4269 C 0 0 0 0 0 0 -6.9897 -0.0545 -0.1566 C 0 0 0 0 0 0 -8.3638 -0.3568 -0.2185 C 0 0 0 0 0 0 -4.6566 -0.6482 -0.3527 N 0 0 0 0 0 0 -3.5340 -1.3889 -0.3532 C 0 0 0 0 0 0 -3.5051 -2.6147 -0.4176 O 0 0 0 0 0 0 -2.2122 -0.6281 -0.2544 C 0 0 0 0 0 0 -2.3729 1.1887 -0.1667 S 0 0 0 0 0 0 -0.6664 1.5946 -0.0828 C 0 0 0 0 0 0 0.3720 0.7475 -0.0779 N 0 0 0 0 0 0 1.4581 1.5941 0.0025 C 0 0 0 0 0 0 2.8447 1.3543 0.0481 C 0 0 0 0 0 0 3.7367 2.4446 0.1355 C 0 0 0 0 0 0 3.2696 3.7796 0.1554 C 0 0 0 0 0 0 1.8813 4.0359 0.1077 C 0 0 0 0 0 0 1.0090 2.9362 0.0342 C 0 0 0 0 0 0 -0.3698 2.9282 -0.0218 O 0 0 0 0 0 0 5.4935 2.1146 0.1527 S 0 0 0 0 0 0 6.1774 3.2705 0.7475 O 0 0 0 0 0 0 5.6988 0.7660 0.6978 O 0 0 0 0 0 0 5.9372 2.0616 -1.6152 C 0 0 0 0 0 0 7.4352 1.7800 -1.7794 C 0 0 0 0 0 0 -12.6237 -2.1308 -1.5269 H 0 0 0 0 0 0 -12.5866 -2.5953 0.1729 H 0 0 0 0 0 0 -13.2929 -1.0513 -0.3036 H 0 0 0 0 0 0 -11.0087 -0.7069 0.6582 H 0 0 0 0 0 0 -11.0459 -0.2407 -1.0484 H 0 0 0 0 0 0 -8.1419 -3.6416 -1.1020 H 0 0 0 0 0 0 -5.7529 -3.1330 -1.0065 H 0 0 0 0 0 0 -6.6887 0.9489 0.1063 H 0 0 0 0 0 0 -9.0668 0.4316 0.0004 H 0 0 0 0 0 0 -4.4828 0.3417 -0.2536 H 0 0 0 0 0 0 -1.6030 -0.8917 -1.1196 H 0 0 0 0 0 0 -1.6797 -0.9830 0.6287 H 0 0 0 0 0 0 3.2323 0.3456 0.0395 H 0 0 0 0 0 0 3.9866 4.5888 0.2229 H 0 0 0 0 0 0 1.4925 5.0435 0.1331 H 0 0 0 0 0 0 5.3316 1.2849 -2.0776 H 0 0 0 0 0 0 5.6610 3.0213 -2.0472 H 0 0 0 0 0 0 8.0315 2.5535 -1.2935 H 0 0 0 0 0 0 7.7031 0.8256 -1.3240 H 0 0 0 0 0 0 7.7203 1.7442 -2.8306 H 0 0 0 0 0 0 1 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 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 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 23 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 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 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03262716 > -48.8927 > 9.1675e-05 > 1 > ZINC03262716-1039 $$$$ ZINC03270534 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.4186 -5.0976 -3.8260 C 0 0 0 0 0 0 2.4534 -4.5964 -2.3719 C 0 0 2 0 0 0 1.5944 -5.0315 -1.8564 H 0 0 0 0 0 0 2.3539 -3.0577 -2.2710 C 0 0 0 0 0 0 2.5422 -2.3629 -3.2688 O 0 0 0 0 0 0 2.0623 -2.5657 -1.0546 N 0 0 0 0 0 0 1.9203 -1.2176 -0.6361 C 0 0 0 0 0 0 1.5718 -0.1601 -1.5076 C 0 0 0 0 0 0 1.4256 1.1504 -1.0140 C 0 0 0 0 0 0 1.6124 1.4243 0.3617 C 0 0 0 0 0 0 1.9617 0.3666 1.2270 C 0 0 0 0 0 0 2.1049 -0.9443 0.7343 C 0 0 0 0 0 0 1.5053 2.7239 0.9281 N 0 0 0 0 0 0 0.8674 3.8069 0.4518 C 0 0 0 0 0 0 0.2185 3.8400 -0.5898 O 0 0 0 0 0 0 0.9602 5.0613 1.3096 C 0 0 0 0 0 0 3.6724 -5.0607 -1.7864 O 0 0 0 0 0 0 3.8229 -5.1735 -0.4438 C 0 0 0 0 0 0 2.9131 -4.9002 0.3435 O 0 0 0 0 0 0 5.1925 -5.6451 -0.0501 C 0 0 0 0 0 0 6.0335 -6.2275 -1.0327 C 0 0 0 0 0 0 7.3214 -6.6909 -0.7109 C 0 0 0 0 0 0 7.7943 -6.5779 0.6081 C 0 0 0 0 0 0 6.9746 -6.0013 1.5939 C 0 0 0 0 0 0 5.6721 -5.5268 1.2865 C 0 0 0 0 0 0 4.8626 -4.9371 2.2388 O 0 0 0 0 0 0 5.3080 -4.8825 3.5866 C 0 0 0 0 0 0 9.4061 -7.1450 1.0674 S 0 0 0 0 0 0 10.2700 -7.6991 -0.4284 C 0 0 0 0 0 0 3.2747 -4.7281 -4.3922 H 0 0 0 0 0 0 2.4361 -6.1863 -3.8661 H 0 0 0 0 0 0 1.5155 -4.7601 -4.3358 H 0 0 0 0 0 0 2.0513 -3.2626 -0.3182 H 0 0 0 0 0 0 1.4069 -0.3305 -2.5612 H 0 0 0 0 0 0 1.1742 1.9319 -1.7154 H 0 0 0 0 0 0 2.1158 0.5473 2.2805 H 0 0 0 0 0 0 2.3669 -1.7387 1.4189 H 0 0 0 0 0 0 1.9299 2.8392 1.8335 H 0 0 0 0 0 0 2.0007 5.3513 1.4550 H 0 0 0 0 0 0 0.4424 5.8899 0.8253 H 0 0 0 0 0 0 0.4981 4.8954 2.2826 H 0 0 0 0 0 0 5.7000 -6.3355 -2.0547 H 0 0 0 0 0 0 7.9275 -7.1305 -1.4872 H 0 0 0 0 0 0 7.3816 -5.9304 2.5902 H 0 0 0 0 0 0 6.2057 -4.2708 3.6859 H 0 0 0 0 0 0 4.5317 -4.4276 4.2016 H 0 0 0 0 0 0 5.5003 -5.8795 3.9854 H 0 0 0 0 0 0 11.2800 -8.0220 -0.1758 H 0 0 0 0 0 0 9.7483 -8.5399 -0.8856 H 0 0 0 0 0 0 10.3421 -6.8880 -1.1532 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 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 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 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03270534 > 2_R_17_4_1_3 > -2.34804 > 6.66809e-05 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC03270534-1040 $$$$ ZINC03270655 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -4.8567 1.6003 3.0100 C 0 0 0 0 0 0 -3.6174 1.9131 2.1374 C 0 0 0 0 0 0 -2.3925 1.4692 2.9733 C 0 0 0 0 0 0 -3.6278 3.4357 1.8227 C 0 0 0 0 0 0 -2.6949 4.2936 2.4656 C 0 0 0 0 0 0 -2.6887 5.6811 2.2419 C 0 0 0 0 0 0 -3.6294 6.2530 1.3747 C 0 0 0 0 0 0 -4.5659 5.4321 0.7272 C 0 0 0 0 0 0 -4.5742 4.0317 0.9278 C 0 0 0 0 0 0 -5.4720 3.2867 0.2469 N 0 0 0 0 0 0 -6.5448 3.7536 -0.6185 C 0 0 0 0 0 0 -3.6004 1.0983 0.8606 C 0 0 0 0 0 0 -2.7191 1.0195 -0.1857 C 0 0 0 0 0 0 -3.2595 0.0636 -1.0897 C 0 0 0 0 0 0 -4.4080 -0.4251 -0.6480 N 0 0 0 0 0 0 -4.5972 0.1989 0.5339 N 0 0 0 0 0 0 -5.4041 0.0049 1.1140 H 0 0 0 0 0 0 -1.4589 1.7505 -0.3671 C 0 0 0 0 0 0 -0.2235 1.0788 -0.2394 C 0 0 0 0 0 0 0.9912 1.7774 -0.3900 C 0 0 0 0 0 0 0.9714 3.1552 -0.6777 C 0 0 0 0 0 0 -0.2522 3.8369 -0.8113 C 0 0 0 0 0 0 -1.4617 3.1310 -0.6637 C 0 0 0 0 0 0 2.5139 4.0494 -0.8675 S 0 0 0 0 0 0 2.2710 5.4710 -0.5818 O 0 0 0 0 0 0 3.5755 3.3049 -0.1743 O 0 0 0 0 0 0 2.8302 3.9218 -2.5599 N 0 0 0 0 0 0 3.2797 2.6575 -3.1477 C 0 0 0 0 0 0 2.5519 2.5658 -4.4910 C 0 0 0 0 0 0 2.3086 4.0243 -4.8704 C 0 0 0 0 0 0 2.0588 4.7073 -3.5249 C 0 0 0 0 0 0 -4.8938 0.5504 3.3020 H 0 0 0 0 0 0 -4.8436 2.1903 3.9272 H 0 0 0 0 0 0 -5.7907 1.8366 2.5000 H 0 0 0 0 0 0 -1.4532 1.7102 2.4749 H 0 0 0 0 0 0 -2.3776 1.9280 3.9621 H 0 0 0 0 0 0 -2.3989 0.3900 3.1305 H 0 0 0 0 0 0 -1.9530 3.9172 3.1503 H 0 0 0 0 0 0 -1.9634 6.3071 2.7420 H 0 0 0 0 0 0 -3.6329 7.3193 1.2028 H 0 0 0 0 0 0 -5.2718 5.9019 0.0597 H 0 0 0 0 0 0 -5.2172 2.3147 0.1120 H 0 0 0 0 0 0 -7.2111 4.4302 -0.0815 H 0 0 0 0 0 0 -6.1428 4.2749 -1.4883 H 0 0 0 0 0 0 -7.1358 2.9093 -0.9751 H 0 0 0 0 0 0 -2.8636 -0.2797 -2.0347 H 0 0 0 0 0 0 -0.2065 0.0228 -0.0103 H 0 0 0 0 0 0 1.9376 1.2684 -0.2796 H 0 0 0 0 0 0 -0.2557 4.8966 -1.0213 H 0 0 0 0 0 0 -2.3991 3.6586 -0.7687 H 0 0 0 0 0 0 4.3618 2.6991 -3.2796 H 0 0 0 0 0 0 3.0539 1.8115 -2.4978 H 0 0 0 0 0 0 1.5974 2.0542 -4.3590 H 0 0 0 0 0 0 3.1232 2.0213 -5.2436 H 0 0 0 0 0 0 1.4809 4.1506 -5.5690 H 0 0 0 0 0 0 3.2049 4.4406 -5.3328 H 0 0 0 0 0 0 1.0009 4.6684 -3.2644 H 0 0 0 0 0 0 2.3738 5.7519 -3.5111 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03270655 > 29.452 > 9.30274e-05 > 1 > ZINC03270655-1041 $$$$ ZINC03273494 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9520 -0.2438 1.0802 C 0 0 0 0 0 0 0.7877 0.6184 1.5838 C 0 0 0 0 0 0 0.3497 1.6583 0.5605 C 0 0 0 0 0 0 0.8729 2.9634 0.6619 C 0 0 0 0 0 0 0.4947 3.9552 -0.2587 C 0 0 0 0 0 0 -0.4027 3.6442 -1.2947 C 0 0 0 0 0 0 -0.9373 2.3447 -1.4198 C 0 0 0 0 0 0 -0.5717 1.3469 -0.4735 C 0 0 0 0 0 0 -1.0358 0.0130 -0.5797 N 0 0 0 0 0 0 -2.2723 -0.4239 -0.2967 C 0 0 0 0 0 0 -3.2224 0.3171 -0.0596 O 0 0 0 0 0 0 -2.4856 -1.9355 -0.3075 C 0 0 0 0 0 0 -0.9514 -2.9146 -0.1730 S 0 0 0 0 0 0 -1.6672 -4.5175 -0.1841 C 0 0 0 0 0 0 -2.9603 -4.8298 -0.3468 N 0 0 0 0 0 0 -2.9550 -6.2070 -0.2705 C 0 0 0 0 0 0 -3.9833 -7.1646 -0.3595 C 0 0 0 0 0 0 -3.6698 -8.5354 -0.2373 C 0 0 0 0 0 0 -2.3381 -8.9733 -0.0499 C 0 0 0 0 0 0 -1.2953 -8.0244 0.0383 C 0 0 0 0 0 0 -1.6298 -6.6637 -0.0723 C 0 0 0 0 0 0 -0.8004 -5.5622 -0.0194 O 0 0 0 0 0 0 -4.9882 -9.7327 -0.3929 S 0 0 0 0 0 0 -4.5636 -10.9785 0.2594 O 0 0 0 0 0 0 -6.2456 -9.0797 -0.0050 O 0 0 0 0 0 0 -5.0694 -10.0502 -2.1866 C 0 0 0 0 0 0 -6.1705 -11.0708 -2.4968 C 0 0 0 0 0 0 -1.8664 2.0710 -2.5972 C 0 0 0 0 0 0 -3.2280 2.7624 -2.4471 C 0 0 0 0 0 0 2.2513 -0.9711 1.8351 H 0 0 0 0 0 0 1.6820 -0.7936 0.1789 H 0 0 0 0 0 0 2.8216 0.3715 0.8472 H 0 0 0 0 0 0 1.0836 1.1259 2.5027 H 0 0 0 0 0 0 -0.0584 -0.0106 1.8625 H 0 0 0 0 0 0 1.5692 3.2106 1.4498 H 0 0 0 0 0 0 0.8976 4.9540 -0.1744 H 0 0 0 0 0 0 -0.6774 4.4107 -2.0044 H 0 0 0 0 0 0 -0.3337 -0.7090 -0.6429 H 0 0 0 0 0 0 -3.1473 -2.1947 0.5199 H 0 0 0 0 0 0 -3.0063 -2.2014 -1.2277 H 0 0 0 0 0 0 -5.0113 -6.8614 -0.4972 H 0 0 0 0 0 0 -2.1388 -10.0343 0.0392 H 0 0 0 0 0 0 -0.2697 -8.3261 0.1930 H 0 0 0 0 0 0 -5.2590 -9.0968 -2.6757 H 0 0 0 0 0 0 -4.0908 -10.4113 -2.4961 H 0 0 0 0 0 0 -6.2350 -11.2740 -3.5655 H 0 0 0 0 0 0 -5.9809 -12.0148 -1.9840 H 0 0 0 0 0 0 -7.1430 -10.7064 -2.1628 H 0 0 0 0 0 0 -1.3785 2.4287 -3.5043 H 0 0 0 0 0 0 -2.0115 1.0031 -2.7502 H 0 0 0 0 0 0 -3.8727 2.5423 -3.2978 H 0 0 0 0 0 0 -3.7420 2.4263 -1.5464 H 0 0 0 0 0 0 -3.1213 3.8450 -2.3814 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 23 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 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03273494 > -46.9557 > 9.79757e-05 > 1 > ZINC03273494-1042 $$$$ ZINC03276698 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 5.5022 -3.5281 -1.8946 C 0 0 0 0 0 0 6.0159 -3.4594 -3.3148 C 0 0 0 0 0 0 6.2111 -4.6154 -4.0849 C 0 0 0 0 0 0 6.6929 -4.4167 -5.3874 C 0 0 0 0 0 0 6.9533 -3.1896 -5.8683 N 0 0 0 0 0 0 6.7186 -2.1765 -5.0545 C 0 0 0 0 0 0 6.2745 -2.2380 -3.8035 N 0 0 0 0 0 0 7.0143 -0.9320 -5.5586 N 0 0 0 0 0 0 7.3257 0.0551 -4.6137 N 0 0 0 0 0 0 7.0402 1.3912 -4.8479 C 0 0 0 0 0 0 6.8276 2.3727 -3.9333 C 0 0 0 0 0 0 6.5881 3.7805 -4.3291 C 0 0 0 0 0 0 6.8854 4.2672 -5.6276 C 0 0 0 0 0 0 6.6250 5.6066 -5.9736 C 0 0 0 0 0 0 6.0621 6.4806 -5.0281 C 0 0 0 0 0 0 5.7680 6.0108 -3.7357 C 0 0 0 0 0 0 6.0340 4.6670 -3.3850 C 0 0 0 0 0 0 5.7276 4.1676 -2.0042 C 0 0 0 0 0 0 5.0669 4.8864 -1.2484 O 0 0 0 0 0 0 6.2593 2.9745 -1.6277 N 0 0 0 0 0 0 6.8629 2.0881 -2.4786 C 0 0 0 0 0 0 7.3994 1.0693 -2.0270 O 0 0 0 0 0 0 6.0388 2.5470 -0.2253 C 0 0 0 0 0 0 4.7843 1.7008 -0.0475 C 0 0 0 0 0 0 3.5357 2.3310 0.1961 C 0 0 0 0 0 0 2.3575 1.5666 0.3536 C 0 0 0 0 0 0 2.4662 0.1706 0.2617 C 0 0 0 0 0 0 3.6764 -0.4475 0.0248 C 0 0 0 0 0 0 4.8608 0.2891 -0.1376 C 0 0 0 0 0 0 3.4987 -1.7927 -0.0141 O 0 0 0 0 0 0 2.1267 -2.0046 0.1994 C 0 0 0 0 0 0 1.4908 -0.7655 0.3767 O 0 0 0 0 0 0 6.9554 -5.5790 -6.3184 C 0 0 0 0 0 0 5.8118 -2.6498 -1.3271 H 0 0 0 0 0 0 4.4135 -3.5680 -1.8936 H 0 0 0 0 0 0 5.8847 -4.4123 -1.3860 H 0 0 0 0 0 0 6.0042 -5.6011 -3.6948 H 0 0 0 0 0 0 7.5411 -0.9772 -6.4162 H 0 0 0 0 0 0 7.2440 -0.2852 -3.6508 H 0 0 0 0 0 0 7.0137 1.6081 -5.9037 H 0 0 0 0 0 0 7.3280 3.6312 -6.3787 H 0 0 0 0 0 0 6.8580 5.9632 -6.9668 H 0 0 0 0 0 0 5.8585 7.5090 -5.2915 H 0 0 0 0 0 0 5.3371 6.6872 -3.0099 H 0 0 0 0 0 0 5.9816 3.4002 0.4536 H 0 0 0 0 0 0 6.8963 1.9907 0.1581 H 0 0 0 0 0 0 3.4775 3.4084 0.2618 H 0 0 0 0 0 0 1.4038 2.0378 0.5384 H 0 0 0 0 0 0 5.7980 -0.2128 -0.3305 H 0 0 0 0 0 0 1.9848 -2.6182 1.0897 H 0 0 0 0 0 0 1.6969 -2.5138 -0.6639 H 0 0 0 0 0 0 7.9887 -5.9104 -6.2196 H 0 0 0 0 0 0 6.2978 -6.4169 -6.0882 H 0 0 0 0 0 0 6.7846 -5.2885 -7.3554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 33 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 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 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 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 33 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03276698 > -76.1009 > 9.90687e-05 > 1 > ZINC03276698-1043 $$$$ ZINC03277697 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 8.0539 -6.6718 -1.8751 C 0 0 0 0 0 0 6.5206 -6.6321 -1.7667 C 0 0 0 0 0 0 5.8733 -7.4543 -2.8899 C 0 0 0 0 0 0 5.9980 -7.0888 -0.3865 C 0 0 0 0 0 0 6.6043 -6.3765 0.7323 N 0 0 0 0 0 0 7.5403 -6.8046 1.6088 C 0 0 0 0 0 0 7.8489 -5.8872 2.5302 N 0 0 0 0 0 0 7.0739 -4.7885 2.2439 N 0 0 0 0 0 0 6.3535 -5.1285 1.1752 C 0 0 0 0 0 0 5.1651 -4.0795 0.3986 S 0 0 0 0 0 0 5.2953 -2.6240 1.4969 C 0 0 0 0 0 0 4.3859 -1.4550 1.1178 C 0 0 0 0 0 0 4.2191 -0.5451 1.9254 O 0 0 0 0 0 0 3.8172 -1.5095 -0.0997 N 0 0 0 0 0 0 2.9366 -0.5974 -0.7439 C 0 0 0 0 0 0 2.7277 0.7354 -0.3139 C 0 0 0 0 0 0 1.8526 1.5817 -1.0214 C 0 0 0 0 0 0 1.1824 1.1169 -2.1673 C 0 0 0 0 0 0 1.3748 -0.2212 -2.5968 C 0 0 0 0 0 0 2.2597 -1.0601 -1.8929 C 0 0 0 0 0 0 0.7195 -0.7203 -3.6999 O 0 0 0 0 0 0 -0.3935 0.0595 -4.1239 C 0 0 0 0 0 0 0.0027 1.5438 -4.1579 C 0 0 0 0 0 0 0.3464 1.9739 -2.8456 O 0 0 0 0 0 0 8.1394 -8.1313 1.6029 C 0 0 0 0 0 0 7.4235 -9.2195 2.1464 C 0 0 0 0 0 0 7.9896 -10.5097 2.1501 C 0 0 0 0 0 0 9.2756 -10.7140 1.6130 C 0 0 0 0 0 0 9.9942 -9.6281 1.0751 C 0 0 0 0 0 0 9.4306 -8.3374 1.0706 C 0 0 0 0 0 0 10.1323 -7.3082 0.5392 F 0 0 0 0 0 0 8.4403 -7.6769 -1.7044 H 0 0 0 0 0 0 8.3858 -6.3560 -2.8646 H 0 0 0 0 0 0 8.5288 -6.0041 -1.1554 H 0 0 0 0 0 0 6.2173 -5.5950 -1.9162 H 0 0 0 0 0 0 4.7855 -7.3855 -2.8536 H 0 0 0 0 0 0 6.1888 -7.0981 -3.8712 H 0 0 0 0 0 0 6.1427 -8.5088 -2.8187 H 0 0 0 0 0 0 6.1715 -8.1575 -0.2597 H 0 0 0 0 0 0 4.9171 -6.9528 -0.3293 H 0 0 0 0 0 0 6.3247 -2.2637 1.4999 H 0 0 0 0 0 0 5.0596 -2.9244 2.5187 H 0 0 0 0 0 0 4.0214 -2.3634 -0.5985 H 0 0 0 0 0 0 3.2337 1.1389 0.5501 H 0 0 0 0 0 0 1.7030 2.5981 -0.6889 H 0 0 0 0 0 0 2.4008 -2.0719 -2.2422 H 0 0 0 0 0 0 -0.7019 -0.2746 -5.1146 H 0 0 0 0 0 0 -1.2369 -0.1014 -3.4508 H 0 0 0 0 0 0 0.8440 1.7058 -4.8333 H 0 0 0 0 0 0 -0.8262 2.1507 -4.5224 H 0 0 0 0 0 0 6.4408 -9.0596 2.5663 H 0 0 0 0 0 0 7.4403 -11.3411 2.5696 H 0 0 0 0 0 0 9.7138 -11.7019 1.6171 H 0 0 0 0 0 0 10.9818 -9.7795 0.6646 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 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 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 M END > ZINC03277697 > 13.3159 > 0.000150322 > 1 > ZINC03277697-1044 $$$$ ZINC03278307 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 10.3040 -4.2272 10.3026 C 0 0 0 0 0 0 10.5298 -3.2672 9.2768 C 0 0 0 0 0 0 9.9748 -3.7815 8.1371 C 0 0 0 0 0 0 9.4275 -5.0039 8.3894 O 0 0 0 0 0 0 9.6303 -5.2581 9.7110 C 0 0 0 0 0 0 9.8802 -3.2822 6.7650 C 0 0 0 0 0 0 11.0531 -3.0933 5.9877 C 0 0 0 0 0 0 10.9163 -2.5875 4.6749 C 0 0 0 0 0 0 9.7277 -2.2883 4.1264 N 0 0 0 0 0 0 8.6178 -2.4738 4.8634 C 0 0 0 0 0 0 8.6267 -2.9631 6.1860 C 0 0 0 0 0 0 7.3847 -3.1198 6.9378 C 0 0 0 0 0 0 6.4010 -3.2432 7.5358 N 0 0 0 0 0 0 7.1244 -2.0336 4.0151 S 0 0 0 0 0 0 7.6243 -1.4466 2.3605 C 0 0 0 0 0 0 6.4718 -1.0085 1.4574 C 0 0 0 0 0 0 6.7323 -0.5100 0.3653 O 0 0 0 0 0 0 5.2289 -1.1972 1.9351 N 0 0 0 0 0 0 3.9648 -0.8984 1.3563 C 0 0 0 0 0 0 3.7787 -0.5952 -0.0240 C 0 0 0 0 0 0 2.4915 -0.3201 -0.5396 C 0 0 0 0 0 0 1.4061 -0.3609 0.3474 C 0 0 0 0 0 0 1.5756 -0.6614 1.6816 C 0 0 0 0 0 0 2.8421 -0.9388 2.2198 C 0 0 0 0 0 0 0.3727 -0.6373 2.3098 O 0 0 0 0 0 0 -0.5695 -0.3072 1.3214 C 0 0 0 0 0 0 0.0919 -0.1384 0.0938 O 0 0 0 0 0 0 12.1116 -2.3650 3.7618 C 0 0 0 0 0 0 13.4511 -2.3421 4.5084 C 0 0 0 0 0 0 13.5437 -3.5037 5.5013 C 0 0 0 0 0 0 12.4331 -3.4246 6.5586 C 0 0 0 0 0 0 10.5928 -4.1705 11.3424 H 0 0 0 0 0 0 11.0300 -2.3134 9.3578 H 0 0 0 0 0 0 9.2369 -6.2009 10.0645 H 0 0 0 0 0 0 8.1758 -2.2392 1.8543 H 0 0 0 0 0 0 8.3098 -0.6066 2.4759 H 0 0 0 0 0 0 5.2149 -1.5731 2.8731 H 0 0 0 0 0 0 4.6091 -0.5737 -0.7131 H 0 0 0 0 0 0 2.3463 -0.0882 -1.5840 H 0 0 0 0 0 0 2.9403 -1.1712 3.2698 H 0 0 0 0 0 0 -1.0765 0.6192 1.5940 H 0 0 0 0 0 0 -1.3044 -1.1084 1.2339 H 0 0 0 0 0 0 12.1164 -3.1689 3.0250 H 0 0 0 0 0 0 11.9801 -1.4356 3.2059 H 0 0 0 0 0 0 13.5428 -1.4019 5.0537 H 0 0 0 0 0 0 14.2768 -2.3721 3.7972 H 0 0 0 0 0 0 14.5208 -3.5213 5.9860 H 0 0 0 0 0 0 13.4567 -4.4440 4.9546 H 0 0 0 0 0 0 12.6862 -2.6519 7.2857 H 0 0 0 0 0 0 12.3973 -4.3686 7.1049 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 34 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 3 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 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03278307 > -19.7437 > 0.000107214 > 1 > ZINC03278307-1045 $$$$ ZINC03279148 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.0411 0.5784 0.9148 C 0 0 0 0 0 0 -7.6986 1.8998 0.5199 O 0 0 0 0 0 0 -8.7089 2.7776 0.1751 C 0 0 0 0 0 0 -10.0826 2.4362 0.2812 C 0 0 0 0 0 0 -11.0901 3.3357 -0.1113 C 0 0 0 0 0 0 -10.7381 4.5995 -0.6193 C 0 0 0 0 0 0 -9.3819 4.9560 -0.7253 C 0 0 0 0 0 0 -8.3584 4.0623 -0.3259 C 0 0 0 0 0 0 -6.9320 4.4908 -0.4450 C 0 0 0 0 0 0 -6.0076 4.0725 0.2549 O 0 0 0 0 0 0 -6.7339 5.3801 -1.4431 O 0 0 0 0 0 0 -5.4224 5.8511 -1.7659 C 0 0 0 0 0 0 -4.6535 4.8323 -2.6229 C 0 0 0 0 0 0 -4.3658 5.1403 -3.7773 O 0 0 0 0 0 0 -4.3474 3.6661 -2.0324 N 0 0 0 0 0 0 -3.6956 2.5985 -2.5202 C 0 0 0 0 0 0 -3.1796 2.5179 -3.6340 O 0 0 0 0 0 0 -3.6319 1.3997 -1.5646 C 0 0 1 0 0 0 -4.3108 0.6361 -1.9474 H 0 0 0 0 0 0 -2.2111 0.8141 -1.4413 C 0 0 0 0 0 0 -2.2362 -0.3286 -0.5884 O 0 0 0 0 0 0 -2.9505 -0.1610 0.5760 C 0 0 0 0 0 0 -2.7762 -1.0850 1.6242 C 0 0 0 0 0 0 -3.4837 -0.9298 2.8327 C 0 0 0 0 0 0 -4.3707 0.1522 2.9965 C 0 0 0 0 0 0 -4.5572 1.0737 1.9481 C 0 0 0 0 0 0 -3.8625 0.9145 0.7345 C 0 0 0 0 0 0 -4.0803 1.8204 -0.2744 O 0 0 0 0 0 0 -12.7807 2.8389 0.0476 S 0 0 0 0 0 0 -13.8329 4.1362 -0.6599 C 0 0 0 0 0 0 -7.1302 0.0064 1.0895 H 0 0 0 0 0 0 -8.6134 0.5765 1.8433 H 0 0 0 0 0 0 -8.6060 0.0614 0.1379 H 0 0 0 0 0 0 -10.3985 1.4770 0.6606 H 0 0 0 0 0 0 -11.4907 5.3081 -0.9273 H 0 0 0 0 0 0 -9.1362 5.9357 -1.1095 H 0 0 0 0 0 0 -4.8478 6.1021 -0.8724 H 0 0 0 0 0 0 -5.5255 6.7766 -2.3331 H 0 0 0 0 0 0 -4.6721 3.5337 -1.0781 H 0 0 0 0 0 0 -1.5164 1.5549 -1.0422 H 0 0 0 0 0 0 -1.8303 0.5084 -2.4165 H 0 0 0 0 0 0 -2.0901 -1.9100 1.5010 H 0 0 0 0 0 0 -3.3412 -1.6391 3.6353 H 0 0 0 0 0 0 -4.9109 0.2748 3.9241 H 0 0 0 0 0 0 -5.2452 1.8992 2.0658 H 0 0 0 0 0 0 -14.8797 3.8375 -0.6027 H 0 0 0 0 0 0 -13.7151 5.0703 -0.1105 H 0 0 0 0 0 0 -13.5829 4.3052 -1.7075 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 29 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 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 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 > ZINC03279148 > 18_R_28_16_20_19 > -11.138 > 8.32865e-05 > 1 > 18_R_28_16_20_19 > 18_R_28_16_20_19 > ZINC03279148-1046 $$$$ ZINC03281977 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 8.2100 0.1080 -0.3903 C 0 0 0 0 0 0 7.3604 0.8328 0.6589 C 0 0 0 0 0 0 5.8765 0.6200 0.4320 C 0 0 0 0 0 0 5.2157 -0.4701 1.0294 C 0 0 0 0 0 0 3.8384 -0.6692 0.8147 C 0 0 0 0 0 0 3.0946 0.2125 -0.0079 C 0 0 0 0 0 0 3.7719 1.3095 -0.5974 C 0 0 0 0 0 0 5.1489 1.5084 -0.3825 C 0 0 0 0 0 0 1.6891 -0.0068 -0.1982 N 0 0 0 0 0 0 0.9098 -0.8426 0.7112 C 0 0 0 0 0 0 -0.5708 -0.6161 0.3450 C 0 0 2 0 0 0 -1.0946 -1.5718 0.3362 H 0 0 0 0 0 0 -0.5223 -0.0230 -1.0683 C 0 0 0 0 0 0 0.9249 0.4046 -1.2302 C 0 0 0 0 0 0 1.2842 1.0360 -2.2217 O 0 0 0 0 0 0 -1.3308 0.3111 1.3037 C 0 0 0 0 0 0 -0.7780 0.8963 2.2319 O 0 0 0 0 0 0 -2.6356 0.4019 0.9933 O 0 0 0 0 0 0 -3.5080 1.2491 1.7502 C 0 0 1 0 0 0 -3.2360 1.2380 2.8081 H 0 0 0 0 0 0 -3.4318 2.6928 1.2189 C 0 0 0 0 0 0 -4.9472 0.7100 1.6759 C 0 0 0 0 0 0 -5.8497 1.3322 2.2312 O 0 0 0 0 0 0 -5.1195 -0.4392 0.9980 N 0 0 0 0 0 0 -6.2943 -1.2016 0.7493 C 0 0 0 0 0 0 -7.6151 -0.7368 1.0178 C 0 0 0 0 0 0 -8.7404 -1.5445 0.7358 C 0 0 0 0 0 0 -8.5167 -2.8127 0.1807 C 0 0 0 0 0 0 -7.2443 -3.2677 -0.0882 C 0 0 0 0 0 0 -6.1096 -2.4868 0.1816 C 0 0 0 0 0 0 -7.3095 -4.5143 -0.6210 O 0 0 0 0 0 0 -8.6764 -4.8351 -0.6792 C 0 0 0 0 0 0 -9.4229 -3.7578 -0.1742 O 0 0 0 0 0 0 9.2730 0.2721 -0.2133 H 0 0 0 0 0 0 8.0291 -0.9670 -0.3678 H 0 0 0 0 0 0 7.9797 0.4637 -1.3950 H 0 0 0 0 0 0 7.5776 1.9016 0.6401 H 0 0 0 0 0 0 7.6256 0.4855 1.6583 H 0 0 0 0 0 0 5.7642 -1.1600 1.6542 H 0 0 0 0 0 0 3.3715 -1.5188 1.2890 H 0 0 0 0 0 0 3.2506 2.0245 -1.2163 H 0 0 0 0 0 0 5.6429 2.3495 -0.8471 H 0 0 0 0 0 0 1.1403 -0.6073 1.7516 H 0 0 0 0 0 0 1.1735 -1.8883 0.5495 H 0 0 0 0 0 0 -0.7604 -0.7734 -1.8217 H 0 0 0 0 0 0 -1.1835 0.8319 -1.2187 H 0 0 0 0 0 0 -4.1060 3.3503 1.7696 H 0 0 0 0 0 0 -2.4263 3.1002 1.3241 H 0 0 0 0 0 0 -3.7068 2.7434 0.1651 H 0 0 0 0 0 0 -4.2567 -0.8104 0.6309 H 0 0 0 0 0 0 -7.7974 0.2412 1.4361 H 0 0 0 0 0 0 -9.7423 -1.1968 0.9387 H 0 0 0 0 0 0 -5.1278 -2.8756 -0.0423 H 0 0 0 0 0 0 -8.9646 -5.0264 -1.7136 H 0 0 0 0 0 0 -8.8699 -5.7261 -0.0805 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 42 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03281977 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > 12.8696 > 7.41884e-05 > 1 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > 11_S_16_10_13_12 > 19_S_18_22_21_20 > ZINC03281977-1047 $$$$ ZINC03285482 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.0788 -1.4939 -1.5338 C 0 0 0 0 0 0 0.7156 -0.0742 -1.2129 C 0 0 0 0 0 0 -0.5684 0.4820 -0.9437 C 0 0 0 0 0 0 -0.2961 1.8020 -0.7118 C 0 0 0 0 0 0 1.0330 2.0413 -0.8359 O 0 0 0 0 0 0 1.6695 0.8391 -1.1544 N 0 0 0 0 0 0 -1.1512 2.9716 -0.3647 C 0 0 0 0 0 0 -1.8968 -0.2205 -0.8911 C 0 0 0 0 0 0 -1.9542 -1.2832 -1.8327 O 0 0 0 0 0 0 -3.0952 -2.0526 -1.8943 C 0 0 0 0 0 0 -4.2479 -1.8419 -1.0985 C 0 0 0 0 0 0 -5.3668 -2.6851 -1.2329 C 0 0 0 0 0 0 -5.3505 -3.7434 -2.1608 C 0 0 0 0 0 0 -4.2087 -3.9672 -2.9665 C 0 0 0 0 0 0 -3.0916 -3.1151 -2.8191 C 0 0 0 0 0 0 -4.1488 -5.0736 -3.9623 C 0 0 0 0 0 0 -3.1422 -5.3523 -4.6129 O 0 0 0 0 0 0 -5.3240 -5.7226 -4.0861 O 0 0 0 0 0 0 -5.4766 -6.8120 -5.0000 C 0 0 1 0 0 0 -4.8363 -6.6902 -5.8762 H 0 0 0 0 0 0 -5.1206 -8.1306 -4.2872 C 0 0 0 0 0 0 -6.9208 -6.8192 -5.5312 C 0 0 0 0 0 0 -7.3843 -7.8488 -6.0167 O 0 0 0 0 0 0 -7.5974 -5.6615 -5.4195 N 0 0 0 0 0 0 -8.9259 -5.3324 -5.8048 C 0 0 0 0 0 0 -9.4575 -4.1190 -5.2920 C 0 0 0 0 0 0 -10.7638 -3.6953 -5.6255 C 0 0 0 0 0 0 -11.5159 -4.5091 -6.4848 C 0 0 0 0 0 0 -11.0079 -5.6843 -6.9956 C 0 0 0 0 0 0 -9.7138 -6.1290 -6.6805 C 0 0 0 0 0 0 -11.9342 -6.2673 -7.7984 O 0 0 0 0 0 0 -13.0532 -5.4190 -7.7742 C 0 0 0 0 0 0 -12.7767 -4.3173 -6.9476 O 0 0 0 0 0 0 0.7944 -1.7429 -2.5558 H 0 0 0 0 0 0 2.1506 -1.6667 -1.4335 H 0 0 0 0 0 0 0.5665 -2.1875 -0.8678 H 0 0 0 0 0 0 -1.7647 2.7560 0.5094 H 0 0 0 0 0 0 -0.5413 3.8472 -0.1410 H 0 0 0 0 0 0 -1.8116 3.2239 -1.1939 H 0 0 0 0 0 0 -2.0651 -0.6171 0.1112 H 0 0 0 0 0 0 -2.7048 0.4825 -1.0986 H 0 0 0 0 0 0 -4.3005 -1.0427 -0.3755 H 0 0 0 0 0 0 -6.2401 -2.5208 -0.6182 H 0 0 0 0 0 0 -6.2200 -4.3806 -2.2358 H 0 0 0 0 0 0 -2.2103 -3.2727 -3.4255 H 0 0 0 0 0 0 -4.0906 -8.1208 -3.9310 H 0 0 0 0 0 0 -5.7720 -8.3069 -3.4308 H 0 0 0 0 0 0 -5.2223 -8.9823 -4.9613 H 0 0 0 0 0 0 -7.0793 -4.9427 -4.9383 H 0 0 0 0 0 0 -8.8674 -3.5002 -4.6319 H 0 0 0 0 0 0 -11.1739 -2.7755 -5.2360 H 0 0 0 0 0 0 -9.3584 -7.0508 -7.1145 H 0 0 0 0 0 0 -13.9149 -5.9624 -7.3847 H 0 0 0 0 0 0 -13.2717 -5.0734 -8.7853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03285482 > 19_S_18_22_21_20 > -0.831071 > 0.000118584 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC03285482-1048 $$$$ ZINC03286377 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.0841 0.0967 0.7255 C 0 0 0 0 0 0 0.6652 1.4970 0.9468 C 0 0 0 0 0 0 -0.4284 2.5491 1.2226 C 0 0 0 0 0 0 0.1421 3.8984 1.4511 N 0 0 0 0 0 0 0.2939 4.7182 0.3742 C 0 0 0 0 0 0 0.0177 4.3929 -0.7837 O 0 0 0 0 0 0 0.8346 6.0895 0.6504 C 0 0 0 0 0 0 1.0156 7.0341 -0.3835 C 0 0 0 0 0 0 1.5404 8.3076 -0.0897 C 0 0 0 0 0 0 1.8834 8.6365 1.2358 C 0 0 0 0 0 0 1.7010 7.6946 2.2668 C 0 0 0 0 0 0 1.1752 6.4189 1.9779 C 0 0 0 0 0 0 1.0160 5.4955 3.0129 N 0 0 0 0 0 0 0.5404 4.3116 2.7596 C 0 0 0 0 0 0 0.3576 3.0248 4.0580 S 0 0 0 0 0 0 1.1277 3.7949 5.5216 C 0 0 1 0 0 0 0.8978 4.8604 5.5235 H 0 0 0 0 0 0 0.5012 3.2147 6.8028 C 0 0 0 0 0 0 2.6595 3.6441 5.5085 C 0 0 0 0 0 0 3.2117 2.8902 6.3084 O 0 0 0 0 0 0 3.3261 4.3664 4.5940 N 0 0 0 0 0 0 4.7131 4.3578 4.3019 C 0 0 0 0 0 0 5.7048 4.1519 5.2891 C 0 0 0 0 0 0 7.0758 4.1804 4.9515 C 0 0 0 0 0 0 7.4391 4.4272 3.6086 C 0 0 0 0 0 0 6.4561 4.6468 2.6246 C 0 0 0 0 0 0 5.0818 4.6171 2.9638 C 0 0 0 0 0 0 4.0606 4.8164 2.0569 O 0 0 0 0 0 0 4.4054 5.1023 0.7084 C 0 0 0 0 0 0 8.1105 3.9643 5.9832 N 0 3 0 0 0 0 9.2842 3.9393 5.6259 O 0 0 0 0 0 0 7.7524 3.8288 7.1482 O 0 5 0 0 0 0 -0.5986 0.0823 -0.1248 H 0 0 0 0 0 0 0.8761 -0.6257 0.5257 H 0 0 0 0 0 0 -0.4642 -0.2474 1.6030 H 0 0 0 0 0 0 1.3761 1.4587 1.7728 H 0 0 0 0 0 0 1.2386 1.7874 0.0649 H 0 0 0 0 0 0 -1.1109 2.5664 0.3703 H 0 0 0 0 0 0 -1.0844 2.2331 2.0326 H 0 0 0 0 0 0 0.7535 6.7810 -1.4016 H 0 0 0 0 0 0 1.6783 9.0308 -0.8808 H 0 0 0 0 0 0 2.2856 9.6131 1.4629 H 0 0 0 0 0 0 1.9682 7.9560 3.2807 H 0 0 0 0 0 0 -0.5707 3.4079 6.8386 H 0 0 0 0 0 0 0.6477 2.1352 6.8615 H 0 0 0 0 0 0 0.9461 3.6562 7.6956 H 0 0 0 0 0 0 2.7606 4.8787 3.9268 H 0 0 0 0 0 0 5.4239 3.9749 6.3172 H 0 0 0 0 0 0 8.4827 4.4537 3.3290 H 0 0 0 0 0 0 6.7861 4.8350 1.6145 H 0 0 0 0 0 0 3.4980 5.2254 0.1187 H 0 0 0 0 0 0 4.9744 6.0297 0.6317 H 0 0 0 0 0 0 4.9752 4.2876 0.2598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 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 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 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03286377 > 16_S_15_19_18_17 > 1.58338 > 8.18612e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03286377-1049 $$$$ ZINC03299329 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 1.6191 11.3271 1.1807 C 0 0 0 0 0 0 2.3971 10.0558 1.0589 C 0 0 0 0 0 0 1.9462 8.7758 0.9297 C 0 0 0 0 0 0 3.0689 7.9043 0.8550 C 0 0 0 0 0 0 4.1984 8.6873 0.9297 C 0 0 0 0 0 0 3.7867 10.0149 1.0679 N 0 0 0 0 0 0 4.6528 11.1839 1.2075 C 0 0 0 0 0 0 5.0013 11.8311 -0.1466 C 0 0 1 0 0 0 4.0883 12.0373 -0.7084 H 0 0 0 0 0 0 5.8306 13.1088 -0.0309 C 0 0 0 0 0 0 6.5510 13.1950 -1.3700 C 0 0 0 0 0 0 6.3516 11.8116 -1.9948 C 0 0 0 0 0 0 5.8446 11.0098 -0.9392 O 0 0 0 0 0 0 5.6508 8.2980 0.8828 C 0 0 0 0 0 0 3.0848 6.4213 0.7272 C 0 0 0 0 0 0 4.1172 5.7468 0.7623 O 0 0 0 0 0 0 1.7182 5.7545 0.5531 C 0 0 0 0 0 0 1.8641 4.3479 0.4184 O 0 0 0 0 0 0 0.7762 3.5919 0.2645 C 0 0 0 0 0 0 -0.3731 4.0354 0.2308 O 0 0 0 0 0 0 1.0766 2.1477 0.1375 C 0 0 0 0 0 0 2.3237 1.6465 0.1813 C 0 0 0 0 0 0 2.5709 0.1562 0.0568 C 0 0 0 0 0 0 1.3152 -0.7144 -0.1102 C 0 0 0 0 0 0 1.4647 -1.9302 -0.2210 O 0 0 0 0 0 0 0.0989 -0.1009 -0.1341 N 0 0 0 0 0 0 -0.0104 1.3051 -0.0258 N 0 0 0 0 0 0 -1.1358 -0.7942 -0.2923 C 0 0 0 0 0 0 -1.4541 -1.9166 0.5073 C 0 0 0 0 0 0 -2.6965 -2.5647 0.3642 C 0 0 0 0 0 0 -3.6349 -2.0922 -0.5728 C 0 0 0 0 0 0 -3.3303 -0.9705 -1.3672 C 0 0 0 0 0 0 -2.0880 -0.3217 -1.2252 C 0 0 0 0 0 0 1.9246 12.0514 0.4260 H 0 0 0 0 0 0 0.5531 11.1428 1.0464 H 0 0 0 0 0 0 1.7547 11.7752 2.1651 H 0 0 0 0 0 0 0.9031 8.4959 0.8981 H 0 0 0 0 0 0 4.1513 11.9130 1.8427 H 0 0 0 0 0 0 5.5544 10.9077 1.7526 H 0 0 0 0 0 0 5.2193 13.9863 0.1811 H 0 0 0 0 0 0 6.5642 13.0079 0.7701 H 0 0 0 0 0 0 7.6088 13.4188 -1.2269 H 0 0 0 0 0 0 6.1275 13.9702 -2.0095 H 0 0 0 0 0 0 7.2743 11.3944 -2.3992 H 0 0 0 0 0 0 5.6158 11.8537 -2.7995 H 0 0 0 0 0 0 5.8325 7.5853 0.0784 H 0 0 0 0 0 0 6.3182 9.1365 0.6987 H 0 0 0 0 0 0 5.9525 7.8265 1.8179 H 0 0 0 0 0 0 1.2301 6.1666 -0.3309 H 0 0 0 0 0 0 1.0966 5.9845 1.4193 H 0 0 0 0 0 0 3.1924 2.2777 0.3093 H 0 0 0 0 0 0 3.1064 -0.1835 0.9429 H 0 0 0 0 0 0 3.2244 -0.0188 -0.7975 H 0 0 0 0 0 0 -0.9369 1.7081 0.0310 H 0 0 0 0 0 0 -0.7428 -2.2879 1.2313 H 0 0 0 0 0 0 -2.9266 -3.4263 0.9741 H 0 0 0 0 0 0 -4.5866 -2.5921 -0.6836 H 0 0 0 0 0 0 -4.0485 -0.6096 -2.0891 H 0 0 0 0 0 0 -1.8637 0.5314 -1.8489 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC03299329 > 8_R_13_7_10_9 > 42.7416 > 9.11508e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03299329-1050 $$$$ ZINC03299559 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.5281 -0.3228 -0.3051 C 0 0 0 0 0 0 3.0813 0.2376 -0.3737 C 0 0 0 0 0 0 2.8195 1.4950 0.4964 C 0 0 2 0 0 0 3.3742 2.3904 0.2143 H 0 0 0 0 0 0 3.0753 0.9556 1.9275 C 0 0 0 0 0 0 2.4996 -0.4908 1.8517 C 0 0 0 0 0 0 1.9961 -0.5790 0.3866 C 0 0 1 0 0 0 0.8217 0.3875 0.3223 C 0 0 0 0 0 0 1.3121 1.6281 0.3773 C 0 0 0 0 0 0 -0.4952 -0.0575 0.2578 N 0 0 0 0 0 0 -1.5203 0.8253 0.2210 N 0 0 0 0 0 0 -2.7106 0.3440 0.1644 C 0 0 0 0 0 0 -3.9001 1.2087 0.1155 C 0 0 0 0 0 0 -3.7923 2.6152 0.0743 C 0 0 0 0 0 0 -4.9488 3.4133 0.0189 C 0 0 0 0 0 0 -6.2294 2.8243 0.0098 C 0 0 0 0 0 0 -6.3569 1.4064 0.0654 C 0 0 0 0 0 0 -5.1814 0.6209 0.1088 C 0 0 0 0 0 0 -7.6587 0.7080 0.0635 N 0 3 0 0 0 0 -7.7247 -0.3615 -0.5346 O 0 0 0 0 0 0 -8.5924 1.1814 0.7019 O 0 5 0 0 0 0 -7.6198 3.9185 -0.1034 S 0 0 0 0 0 0 -8.1343 3.6668 -1.7700 C 0 0 0 0 0 0 -7.4894 2.8967 -2.6542 N 0 0 0 0 0 0 -8.2253 2.9666 -3.8188 N 0 0 0 0 0 0 -9.2443 3.7716 -3.5229 C 0 0 0 0 0 0 -9.2459 4.2415 -2.2660 N 0 0 0 0 0 0 -10.1968 5.1237 -1.6198 C 0 0 0 0 0 0 1.7170 -1.9989 -0.1342 C 0 0 0 0 0 0 2.7782 0.4607 -1.8816 C 0 0 0 0 0 0 4.6131 -1.2444 -0.8810 H 0 0 0 0 0 0 5.2346 0.3891 -0.7323 H 0 0 0 0 0 0 4.8872 -0.5523 0.6954 H 0 0 0 0 0 0 2.5675 1.5568 2.6833 H 0 0 0 0 0 0 4.1363 0.9552 2.1776 H 0 0 0 0 0 0 1.6883 -0.6405 2.5657 H 0 0 0 0 0 0 3.2622 -1.2383 2.0703 H 0 0 0 0 0 0 0.7625 2.5572 0.3831 H 0 0 0 0 0 0 -0.7090 -1.0486 0.2311 H 0 0 0 0 0 0 -2.8672 -0.7362 0.1523 H 0 0 0 0 0 0 -2.8202 3.0890 0.0760 H 0 0 0 0 0 0 -4.8500 4.4882 -0.0254 H 0 0 0 0 0 0 -5.2760 -0.4552 0.1398 H 0 0 0 0 0 0 -10.0087 4.0216 -4.2444 H 0 0 0 0 0 0 -9.6871 6.0250 -1.2780 H 0 0 0 0 0 0 -10.9878 5.4028 -2.3161 H 0 0 0 0 0 0 -10.6397 4.6176 -0.7612 H 0 0 0 0 0 0 1.3390 -1.9781 -1.1565 H 0 0 0 0 0 0 2.6249 -2.6017 -0.1292 H 0 0 0 0 0 0 0.9822 -2.5105 0.4870 H 0 0 0 0 0 0 1.7727 0.8270 -2.0879 H 0 0 0 0 0 0 3.4697 1.1857 -2.3113 H 0 0 0 0 0 0 2.8915 -0.4662 -2.4440 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 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 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03299559 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > 66.6462 > 5.20741e-05 > 1 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > ZINC03299559-1051 $$$$ ZINC03301955 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.1752 2.3300 2.0130 C 0 0 0 0 0 0 -2.1800 3.5365 1.0638 C 0 0 1 0 0 0 -3.1625 4.0073 1.1324 H 0 0 0 0 0 0 -1.1472 4.5871 1.4843 C 0 0 0 0 0 0 -1.2469 5.8296 0.5975 C 0 0 0 0 0 0 -1.2212 5.4965 -0.8831 C 0 0 0 0 0 0 -1.5775 4.2214 -1.3742 C 0 0 0 0 0 0 -1.4861 4.0061 -2.7816 C 0 0 0 0 0 0 -1.0513 5.0786 -3.6134 C 0 0 0 0 0 0 -0.9296 4.9633 -5.0255 C 0 0 0 0 0 0 -0.5066 6.0548 -5.8057 C 0 0 0 0 0 0 -0.2001 7.2784 -5.1901 C 0 0 0 0 0 0 -0.3194 7.3987 -3.7949 C 0 0 0 0 0 0 -0.7388 6.3180 -2.9960 C 0 0 0 0 0 0 -0.8315 6.5090 -1.6697 N 0 0 0 0 0 0 -1.8392 2.6856 -3.3713 C 0 0 0 0 0 0 -1.0640 1.9809 -4.0170 O 0 0 0 0 0 0 -3.1205 2.3750 -3.1419 O 0 0 0 0 0 0 -3.6478 1.1347 -3.6009 C 0 0 0 0 0 0 -5.0364 0.9084 -2.9952 C 0 0 0 0 0 0 -5.6635 -0.1024 -3.2999 O 0 0 0 0 0 0 -5.4895 1.8639 -2.1628 N 0 0 0 0 0 0 -6.7043 1.9332 -1.4318 C 0 0 0 0 0 0 -7.1155 3.2054 -0.9846 C 0 0 0 0 0 0 -8.2979 3.3487 -0.2365 C 0 0 0 0 0 0 -9.0756 2.2192 0.0802 C 0 0 0 0 0 0 -8.6725 0.9317 -0.3471 C 0 0 0 0 0 0 -7.4822 0.7987 -1.0985 C 0 0 0 0 0 0 -9.4594 -0.2899 -0.0131 C 0 0 0 0 0 0 -9.0891 -1.4325 -0.2750 O 0 0 0 0 0 0 -10.7983 -0.1015 0.6917 C 0 0 0 0 0 0 -1.9719 3.1007 -0.3994 C 0 0 0 0 0 0 -2.3820 2.6348 3.0395 H 0 0 0 0 0 0 -2.9368 1.6028 1.7288 H 0 0 0 0 0 0 -1.2109 1.8206 2.0068 H 0 0 0 0 0 0 -1.2826 4.8702 2.5284 H 0 0 0 0 0 0 -0.1446 4.1651 1.4009 H 0 0 0 0 0 0 -2.1748 6.3631 0.8052 H 0 0 0 0 0 0 -0.4327 6.5161 0.8343 H 0 0 0 0 0 0 -1.1483 4.0413 -5.5428 H 0 0 0 0 0 0 -0.4140 5.9513 -6.8788 H 0 0 0 0 0 0 0.1270 8.1207 -5.7831 H 0 0 0 0 0 0 -0.0848 8.3343 -3.3120 H 0 0 0 0 0 0 -3.7223 1.1343 -4.6895 H 0 0 0 0 0 0 -3.0055 0.3019 -3.3079 H 0 0 0 0 0 0 -4.8782 2.6647 -2.0992 H 0 0 0 0 0 0 -6.5321 4.0847 -1.2172 H 0 0 0 0 0 0 -8.6087 4.3287 0.0962 H 0 0 0 0 0 0 -9.9762 2.3615 0.6593 H 0 0 0 0 0 0 -7.1744 -0.1903 -1.4082 H 0 0 0 0 0 0 -11.4453 0.5539 0.1097 H 0 0 0 0 0 0 -11.2982 -1.0632 0.8063 H 0 0 0 0 0 0 -10.6489 0.3280 1.6816 H 0 0 0 0 0 0 -1.1792 2.3515 -0.4417 H 0 0 0 0 0 0 -2.8860 2.6048 -0.7196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 15 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 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03301955 > 2_S_32_4_1_3 > -20.9431 > 7.80967e-05 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC03301955-1052 $$$$ ZINC03302038 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.7534 0.8878 0.5840 C 0 0 0 0 0 0 1.2563 -0.3994 0.8729 C 0 0 0 0 0 0 2.1130 -1.3922 1.3819 C 0 0 0 0 0 0 3.4698 -1.0980 1.6051 C 0 0 0 0 0 0 3.9692 0.1880 1.3189 C 0 0 0 0 0 0 3.1196 1.1942 0.8009 C 0 0 0 0 0 0 3.6859 2.5432 0.5095 C 0 0 0 0 0 0 4.8432 2.8548 0.7992 O 0 0 0 0 0 0 2.7820 3.5496 -0.2191 C 0 0 0 0 0 0 3.4898 4.8545 -0.6451 C 0 0 0 0 0 0 4.2395 4.6796 -1.9612 C 0 0 0 0 0 0 3.7952 5.1069 -3.0230 O 0 0 0 0 0 0 5.3667 3.9899 -1.8043 O 0 0 0 0 0 0 6.1596 3.6118 -2.9230 C 0 0 0 0 0 0 7.0837 2.4556 -2.5210 C 0 0 0 0 0 0 7.8330 1.9701 -3.3656 O 0 0 0 0 0 0 7.0177 2.0470 -1.2389 N 0 0 0 0 0 0 7.7000 0.9890 -0.5835 C 0 0 0 0 0 0 7.7297 1.0152 0.8252 C 0 0 0 0 0 0 8.3554 -0.0178 1.5475 C 0 0 0 0 0 0 8.9591 -1.1039 0.8770 C 0 0 0 0 0 0 8.9231 -1.1307 -0.5352 C 0 0 0 0 0 0 8.2991 -0.0979 -1.2608 C 0 0 0 0 0 0 9.5552 -2.0939 1.5817 N 0 0 0 0 0 0 9.6794 -3.4786 1.1233 C 0 0 0 0 0 0 11.1557 -3.8454 0.8811 C 0 0 0 0 0 0 11.9009 -3.6312 2.0768 O 0 0 0 0 0 0 11.8469 -2.2698 2.4954 C 0 0 0 0 0 0 10.3863 -1.8520 2.7625 C 0 0 0 0 0 0 1.6315 -2.6263 1.6573 F 0 0 0 0 0 0 1.0649 1.6246 0.1981 H 0 0 0 0 0 0 0.2147 -0.6319 0.7060 H 0 0 0 0 0 0 4.1263 -1.8619 1.9958 H 0 0 0 0 0 0 5.0154 0.3933 1.4971 H 0 0 0 0 0 0 2.3437 3.0653 -1.0923 H 0 0 0 0 0 0 1.9590 3.7977 0.4503 H 0 0 0 0 0 0 2.7511 5.6440 -0.7821 H 0 0 0 0 0 0 4.1791 5.2035 0.1244 H 0 0 0 0 0 0 5.5415 3.2794 -3.7595 H 0 0 0 0 0 0 6.7567 4.4587 -3.2633 H 0 0 0 0 0 0 6.3986 2.6023 -0.6584 H 0 0 0 0 0 0 7.2689 1.8284 1.3672 H 0 0 0 0 0 0 8.3476 0.0242 2.6260 H 0 0 0 0 0 0 9.3865 -1.9343 -1.0861 H 0 0 0 0 0 0 8.2876 -0.1667 -2.3379 H 0 0 0 0 0 0 9.2666 -4.1347 1.8909 H 0 0 0 0 0 0 9.0867 -3.6630 0.2274 H 0 0 0 0 0 0 11.5744 -3.2558 0.0638 H 0 0 0 0 0 0 11.2404 -4.8937 0.5943 H 0 0 0 0 0 0 12.2980 -1.6285 1.7364 H 0 0 0 0 0 0 12.4417 -2.1543 3.4016 H 0 0 0 0 0 0 10.3694 -0.8028 3.0570 H 0 0 0 0 0 0 9.9849 -2.4203 3.6026 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 30 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 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 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03302038 > 0.483009 > 0.000107123 > 1 > ZINC03302038-1053 $$$$ ZINC03302078 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.7236 4.1203 -0.3982 C 0 0 0 0 0 0 0.9154 3.2347 0.5679 C 0 0 1 0 0 0 0.9145 2.2223 0.1621 H 0 0 0 0 0 0 1.6232 3.1848 1.9365 C 0 0 0 0 0 0 0.8492 2.3272 2.9466 C 0 0 0 0 0 0 -0.5990 2.8257 3.0545 C 0 0 0 0 0 0 -1.2875 2.8740 1.6780 C 0 0 1 0 0 0 -2.2278 3.4086 1.8266 H 0 0 0 0 0 0 -0.4946 3.6680 0.7109 N 0 0 0 0 0 0 -1.1505 3.8098 -0.5181 N 0 0 0 0 0 0 -1.8743 4.8969 -0.8234 C 0 0 0 0 0 0 -2.0911 5.8242 -0.0445 O 0 0 0 0 0 0 -2.4977 4.8837 -2.1878 C 0 0 0 0 0 0 -1.8199 4.3329 -3.3031 C 0 0 0 0 0 0 -2.4141 4.3535 -4.5822 C 0 0 0 0 0 0 -3.6853 4.9348 -4.7595 C 0 0 0 0 0 0 -4.3524 5.4965 -3.6540 C 0 0 0 0 0 0 -3.7658 5.4751 -2.3758 C 0 0 0 0 0 0 -5.9522 6.2723 -3.8635 S 0 0 0 0 0 0 -6.3720 6.1707 -5.2694 O 0 0 0 0 0 0 -6.8374 5.8518 -2.7665 O 0 0 0 0 0 0 -5.6094 7.9495 -3.5825 N 0 0 0 0 0 0 -6.0974 8.6048 -2.3693 C 0 0 0 0 0 0 -5.3862 9.9717 -2.2920 C 0 0 0 0 0 0 -4.5515 9.9411 -3.5376 C 0 0 0 0 0 0 -4.7416 8.7472 -4.2252 C 0 0 0 0 0 0 -4.0681 8.5038 -5.4373 C 0 0 0 0 0 0 -3.1874 9.4924 -5.9298 C 0 0 0 0 0 0 -2.9921 10.7009 -5.2196 C 0 0 0 0 0 0 -3.6797 10.9380 -4.0093 C 0 0 0 0 0 0 -1.6615 1.4622 1.1801 C 0 0 0 0 0 0 2.7664 3.8053 -0.4407 H 0 0 0 0 0 0 1.7055 5.1634 -0.0797 H 0 0 0 0 0 0 1.3367 4.0777 -1.4159 H 0 0 0 0 0 0 2.6350 2.7933 1.8250 H 0 0 0 0 0 0 1.7267 4.1974 2.3299 H 0 0 0 0 0 0 0.8665 1.2815 2.6389 H 0 0 0 0 0 0 1.3332 2.3703 3.9227 H 0 0 0 0 0 0 -1.1658 2.2022 3.7469 H 0 0 0 0 0 0 -0.5991 3.8289 3.4839 H 0 0 0 0 0 0 -1.0706 3.0616 -1.1868 H 0 0 0 0 0 0 -0.8332 3.9059 -3.1919 H 0 0 0 0 0 0 -1.8924 3.9329 -5.4302 H 0 0 0 0 0 0 -4.1494 4.9616 -5.7351 H 0 0 0 0 0 0 -4.2943 5.9207 -1.5445 H 0 0 0 0 0 0 -7.1804 8.7187 -2.4304 H 0 0 0 0 0 0 -5.8752 7.9942 -1.4932 H 0 0 0 0 0 0 -4.7550 10.0558 -1.4070 H 0 0 0 0 0 0 -6.0906 10.8035 -2.3162 H 0 0 0 0 0 0 -4.2256 7.5895 -5.9895 H 0 0 0 0 0 0 -2.6634 9.3253 -6.8593 H 0 0 0 0 0 0 -2.3167 11.4493 -5.6087 H 0 0 0 0 0 0 -3.5406 11.8596 -3.4634 H 0 0 0 0 0 0 -2.2471 0.9316 1.9312 H 0 0 0 0 0 0 -2.2706 1.5012 0.2773 H 0 0 0 0 0 0 -0.7830 0.8554 0.9640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03302078 > 2_S_9_4_1_3 > 7_S_9_6_31_8 > 17.9227 > 6.02122e-05 > 1 > 2_S_9_4_1_3 > 7_S_9_6_31_8 > 2_S_9_4_1_3 > 7_S_9_6_31_8 > ZINC03302078-1054 $$$$ ZINC03302559 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.8413 3.6491 0.7707 C 0 0 0 0 0 0 -2.3936 4.9464 0.4621 C 0 0 0 0 0 0 -1.0230 5.2521 0.5840 C 0 0 0 0 0 0 -0.1650 4.2073 1.0014 C 0 0 0 0 0 0 -0.5842 2.9596 1.2966 N 0 0 0 0 0 0 -1.8991 2.6922 1.1807 C 0 0 0 0 0 0 1.5700 4.3953 1.2527 S 0 0 0 0 0 0 2.2995 4.0377 -0.3771 C 0 0 0 0 0 0 2.4502 2.5524 -0.7206 C 0 0 0 0 0 0 3.2806 2.2290 -1.5662 O 0 0 0 0 0 0 1.6532 1.6849 -0.0720 N 0 0 0 0 0 0 1.5626 0.2694 -0.1670 C 0 0 0 0 0 0 0.7950 -0.3830 0.8340 C 0 0 0 0 0 0 0.6262 -1.7858 0.8279 C 0 0 0 0 0 0 1.2380 -2.5127 -0.2036 C 0 0 0 0 0 0 1.9799 -1.8903 -1.1848 C 0 0 0 0 0 0 2.1637 -0.4982 -1.2020 C 0 0 0 0 0 0 2.4500 -2.8199 -2.0554 O 0 0 0 0 0 0 1.9853 -4.0582 -1.5841 C 0 0 0 0 0 0 1.2199 -3.8513 -0.4245 O 0 0 0 0 0 0 -0.5265 6.6202 0.2221 C 0 0 0 0 0 0 0.3748 6.7726 -0.5977 O 0 0 0 0 0 0 -1.1453 7.6392 0.8364 N 0 0 0 0 0 0 -0.8330 9.0518 0.6388 C 0 0 0 0 0 0 -1.0552 9.8011 1.9696 C 0 0 0 0 0 0 -0.4454 11.2129 1.9782 C 0 0 0 0 0 0 -1.3551 12.3315 1.4407 C 0 0 0 0 0 0 -2.1850 11.9972 0.1889 C 0 0 0 0 0 0 -1.4870 11.0918 -0.8389 C 0 0 0 0 0 0 -1.6701 9.5944 -0.5376 C 0 0 0 0 0 0 -3.8858 3.3861 0.6844 H 0 0 0 0 0 0 -3.0977 5.6944 0.1267 H 0 0 0 0 0 0 -2.2072 1.6850 1.4197 H 0 0 0 0 0 0 3.2874 4.4967 -0.4115 H 0 0 0 0 0 0 1.7053 4.5190 -1.1537 H 0 0 0 0 0 0 1.0331 2.1161 0.6091 H 0 0 0 0 0 0 0.3318 0.1944 1.6214 H 0 0 0 0 0 0 0.0473 -2.2855 1.5898 H 0 0 0 0 0 0 2.7454 -0.0572 -1.9965 H 0 0 0 0 0 0 2.8347 -4.7018 -1.3521 H 0 0 0 0 0 0 1.3708 -4.5333 -2.3496 H 0 0 0 0 0 0 -1.8532 7.4195 1.5181 H 0 0 0 0 0 0 0.2248 9.1371 0.3785 H 0 0 0 0 0 0 -2.1125 9.8368 2.2352 H 0 0 0 0 0 0 -0.5653 9.2346 2.7634 H 0 0 0 0 0 0 0.4952 11.2069 1.4255 H 0 0 0 0 0 0 -0.1690 11.4720 3.0012 H 0 0 0 0 0 0 -0.7308 13.2015 1.2316 H 0 0 0 0 0 0 -2.0388 12.6503 2.2288 H 0 0 0 0 0 0 -2.4584 12.9372 -0.2929 H 0 0 0 0 0 0 -3.1323 11.5459 0.4870 H 0 0 0 0 0 0 -0.4316 11.3483 -0.9411 H 0 0 0 0 0 0 -1.9329 11.2869 -1.8150 H 0 0 0 0 0 0 -1.3950 9.0378 -1.4353 H 0 0 0 0 0 0 -2.7279 9.3837 -0.3758 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 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 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03302559 > -20.0249 > 7.52158e-05 > 1 > ZINC03302559-1055 $$$$ ZINC03306231 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.5495 -11.2660 1.3918 C 0 0 0 0 0 0 -0.5393 -10.7375 -0.0579 C 0 0 0 0 0 0 -1.8835 -11.0811 -0.7211 C 0 0 0 0 0 0 0.6005 -11.3648 -0.8876 C 0 0 0 0 0 0 -0.4915 -9.3065 -0.0959 O 0 0 0 0 0 0 0.5322 -8.5622 0.3902 C 0 0 0 0 0 0 1.5570 -8.9926 0.9231 O 0 0 0 0 0 0 0.2844 -7.0675 0.1986 C 0 0 0 0 0 0 1.3369 -6.3213 0.7922 O 0 0 0 0 0 0 1.3564 -4.9891 0.6654 C 0 0 0 0 0 0 0.4914 -4.3760 0.0405 O 0 0 0 0 0 0 2.5367 -4.3696 1.3498 C 0 0 0 0 0 0 3.6393 -5.1829 1.7045 C 0 0 0 0 0 0 4.7583 -4.6133 2.3365 C 0 0 0 0 0 0 4.7484 -3.2377 2.6022 C 0 0 0 0 0 0 3.7144 -2.4421 2.2813 N 0 0 0 0 0 0 2.6411 -2.9899 1.6738 C 0 0 0 0 0 0 1.3606 -1.8025 1.3701 S 0 0 0 0 0 0 2.0478 -0.1615 1.7782 C 0 0 0 0 0 0 1.1166 1.0129 1.4782 C 0 0 0 0 0 0 1.4991 2.1531 1.7292 O 0 0 0 0 0 0 -0.0767 0.7076 0.9383 N 0 0 0 0 0 0 -1.1523 1.5474 0.5383 C 0 0 0 0 0 0 -1.2587 2.9231 0.8959 C 0 0 0 0 0 0 -2.3623 3.6993 0.4742 C 0 0 0 0 0 0 -3.3489 3.0723 -0.3005 C 0 0 0 0 0 0 -3.2581 1.7409 -0.6444 C 0 0 0 0 0 0 -2.1736 0.9471 -0.2392 C 0 0 0 0 0 0 -4.3379 1.3884 -1.3877 O 0 0 0 0 0 0 -5.1183 2.5506 -1.5051 C 0 0 0 0 0 0 -4.4878 3.5995 -0.8160 O 0 0 0 0 0 0 -1.3413 -10.7999 1.9789 H 0 0 0 0 0 0 -0.7139 -12.3436 1.4156 H 0 0 0 0 0 0 0.3940 -11.0792 1.9048 H 0 0 0 0 0 0 -1.9283 -10.7084 -1.7452 H 0 0 0 0 0 0 -2.0470 -12.1587 -0.7569 H 0 0 0 0 0 0 -2.7196 -10.6404 -0.1768 H 0 0 0 0 0 0 1.5802 -11.1812 -0.4462 H 0 0 0 0 0 0 0.4842 -12.4465 -0.9594 H 0 0 0 0 0 0 0.6173 -10.9681 -1.9031 H 0 0 0 0 0 0 -0.6694 -6.7970 0.6529 H 0 0 0 0 0 0 0.2223 -6.8523 -0.8690 H 0 0 0 0 0 0 3.6521 -6.2429 1.4940 H 0 0 0 0 0 0 5.6092 -5.2197 2.6112 H 0 0 0 0 0 0 5.5899 -2.7642 3.0860 H 0 0 0 0 0 0 2.9723 -0.0164 1.2189 H 0 0 0 0 0 0 2.3088 -0.1381 2.8364 H 0 0 0 0 0 0 -0.1913 -0.2825 0.7679 H 0 0 0 0 0 0 -0.5078 3.4081 1.5005 H 0 0 0 0 0 0 -2.4459 4.7420 0.7415 H 0 0 0 0 0 0 -2.1320 -0.0934 -0.5252 H 0 0 0 0 0 0 -6.1058 2.3735 -1.0773 H 0 0 0 0 0 0 -5.2233 2.8161 -2.5577 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 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 41 1 0 0 0 8 42 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 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03306231 > -38.5361 > 7.81685e-05 > 1 > ZINC03306231-1056 $$$$ ZINC03312821 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 6.7208 8.1445 0.4932 C 0 0 0 0 0 0 6.1061 8.3688 -0.8997 C 0 0 0 0 0 0 4.6904 8.7755 -0.8178 N 0 0 0 0 0 0 4.3781 10.0992 -0.8670 C 0 0 0 0 0 0 5.2239 10.9922 -0.9543 O 0 0 0 0 0 0 2.9467 10.3456 -0.8116 C 0 0 0 0 0 0 2.4148 11.5877 -0.8231 C 0 0 0 0 0 0 0.9950 11.9850 -0.8077 C 0 0 0 0 0 0 -0.0361 11.1908 -1.3826 C 0 0 0 0 0 0 -1.3895 11.5950 -1.3250 C 0 0 0 0 0 0 -1.6846 12.8043 -0.6795 C 0 0 0 0 0 0 -0.6947 13.5815 -0.1183 C 0 0 0 0 0 0 0.6555 13.2006 -0.1641 C 0 0 0 0 0 0 -1.2470 14.6892 0.4385 O 0 0 0 0 0 0 -2.6291 14.5849 0.2098 C 0 0 0 0 0 0 -2.8904 13.3986 -0.4956 O 0 0 0 0 0 0 2.1407 8.8024 -0.6699 S 0 0 0 0 0 0 3.6246 7.8550 -0.6714 C 0 0 0 0 0 0 3.6722 6.4902 -0.5693 C 0 0 0 0 0 0 4.8748 5.7204 -0.5926 C 0 0 0 0 0 0 5.8016 5.0286 -0.6614 N 0 0 0 0 0 0 2.4641 5.6733 -0.3866 C 0 0 0 0 0 0 1.4816 6.0247 0.2649 O 0 0 0 0 0 0 2.5450 4.4579 -0.9720 N 0 0 0 0 0 0 1.5737 3.4207 -1.0174 C 0 0 0 0 0 0 0.1811 3.6427 -0.8917 C 0 0 0 0 0 0 -0.7211 2.5648 -0.9749 C 0 0 0 0 0 0 -0.2466 1.2565 -1.1949 C 0 0 0 0 0 0 1.1374 1.0321 -1.3320 C 0 0 0 0 0 0 2.0404 2.1092 -1.2491 C 0 0 0 0 0 0 -1.2192 0.0983 -1.2785 C 0 0 0 0 0 0 6.7241 9.0697 1.0711 H 0 0 0 0 0 0 6.1790 7.3974 1.0724 H 0 0 0 0 0 0 7.7547 7.8086 0.4084 H 0 0 0 0 0 0 6.2313 7.5058 -1.5483 H 0 0 0 0 0 0 6.7022 9.1279 -1.4102 H 0 0 0 0 0 0 3.1051 12.4177 -0.8989 H 0 0 0 0 0 0 0.1983 10.2711 -1.8950 H 0 0 0 0 0 0 -2.1732 10.9962 -1.7644 H 0 0 0 0 0 0 1.4100 13.8257 0.2902 H 0 0 0 0 0 0 -2.9690 15.4407 -0.3746 H 0 0 0 0 0 0 -3.1571 14.5667 1.1639 H 0 0 0 0 0 0 3.4281 4.2153 -1.3948 H 0 0 0 0 0 0 -0.2209 4.6330 -0.7369 H 0 0 0 0 0 0 -1.7802 2.7508 -0.8698 H 0 0 0 0 0 0 1.5129 0.0329 -1.5001 H 0 0 0 0 0 0 3.0973 1.9122 -1.3567 H 0 0 0 0 0 0 -0.8310 -0.6924 -1.9212 H 0 0 0 0 0 0 -1.3926 -0.3190 -0.2863 H 0 0 0 0 0 0 -2.1768 0.4228 -1.6868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 18 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 17 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 16 1 0 0 0 11 12 2 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 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 3 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 30 2 0 0 0 25 26 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 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03312821 > 49.259 > 8.53733e-05 > 1 > ZINC03312821-1057 $$$$ ZINC03314120 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.5392 -4.0797 0.2418 C 0 0 0 0 0 0 -6.2844 -4.0009 -0.4194 O 0 0 0 0 0 0 -5.4469 -2.9553 -0.1047 C 0 0 0 0 0 0 -5.7462 -1.9484 0.8464 C 0 0 0 0 0 0 -4.8244 -0.9147 1.1039 C 0 0 0 0 0 0 -3.5893 -0.8489 0.4288 C 0 0 0 0 0 0 -3.3022 -1.8684 -0.5242 C 0 0 0 0 0 0 -4.2165 -2.9050 -0.7863 C 0 0 0 0 0 0 -1.7138 -1.5857 -1.2333 S 0 0 0 0 0 0 -1.5758 -0.1401 -0.2283 C 0 0 0 0 0 0 -2.5998 0.1121 0.5973 N 0 0 0 0 0 0 -0.4057 0.6556 -0.2846 N 0 0 0 0 0 0 -0.1863 1.8882 0.2016 C 0 0 0 0 0 0 -1.0388 2.6314 0.6826 O 0 0 0 0 0 0 1.2174 2.3872 0.0022 C 0 0 0 0 0 0 2.3293 1.5238 0.1606 C 0 0 0 0 0 0 3.6401 2.0140 -0.0127 C 0 0 0 0 0 0 3.8428 3.3698 -0.3346 C 0 0 0 0 0 0 2.7468 4.2399 -0.4852 C 0 0 0 0 0 0 1.4373 3.7489 -0.3085 C 0 0 0 0 0 0 5.5093 3.9937 -0.5450 S 0 0 0 0 0 0 6.4002 2.8556 -0.8164 O 0 0 0 0 0 0 5.4654 5.1523 -1.4493 O 0 0 0 0 0 0 5.8883 4.5790 1.0390 N 0 0 0 0 0 0 5.3808 5.8939 1.4684 C 0 0 0 0 0 0 6.5398 6.8666 1.7368 C 0 0 0 0 0 0 7.1650 6.7182 3.1309 C 0 0 0 0 0 0 7.7679 5.3328 3.4030 C 0 0 0 0 0 0 6.7163 4.2116 3.4256 C 0 0 0 0 0 0 6.3996 3.6195 2.0383 C 0 0 0 0 0 0 -8.0811 -4.9541 -0.1186 H 0 0 0 0 0 0 -7.4159 -4.1904 1.3199 H 0 0 0 0 0 0 -8.1548 -3.2031 0.0353 H 0 0 0 0 0 0 -6.6773 -1.9468 1.3926 H 0 0 0 0 0 0 -5.0548 -0.1488 1.8281 H 0 0 0 0 0 0 -3.9778 -3.6665 -1.5130 H 0 0 0 0 0 0 0.3710 0.2518 -0.7799 H 0 0 0 0 0 0 2.1906 0.4868 0.4311 H 0 0 0 0 0 0 4.4943 1.3626 0.1048 H 0 0 0 0 0 0 2.9184 5.2776 -0.7328 H 0 0 0 0 0 0 0.5946 4.4192 -0.4141 H 0 0 0 0 0 0 4.7653 6.3112 0.6709 H 0 0 0 0 0 0 4.7155 5.7941 2.3260 H 0 0 0 0 0 0 6.1642 7.8862 1.6427 H 0 0 0 0 0 0 7.3020 6.7614 0.9629 H 0 0 0 0 0 0 6.4196 6.9499 3.8926 H 0 0 0 0 0 0 7.9475 7.4697 3.2423 H 0 0 0 0 0 0 8.2614 5.3656 4.3751 H 0 0 0 0 0 0 8.5501 5.1064 2.6769 H 0 0 0 0 0 0 5.8089 4.5392 3.9335 H 0 0 0 0 0 0 7.1054 3.3985 4.0398 H 0 0 0 0 0 0 5.6702 2.8168 2.1498 H 0 0 0 0 0 0 7.2981 3.1524 1.6314 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 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 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03314120 > -1.80414 > 0.000112194 > 1 > ZINC03314120-1058 $$$$ ZINC03314343 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.3539 11.3666 1.6185 C 0 0 0 0 0 0 6.2792 10.4509 1.0689 C 0 0 0 0 0 0 5.3947 10.9168 0.0765 C 0 0 0 0 0 0 4.3908 10.0754 -0.4484 C 0 0 0 0 0 0 4.2929 8.7344 0.0128 C 0 0 0 0 0 0 5.1645 8.2799 1.0291 C 0 0 0 0 0 0 6.1570 9.1320 1.5473 C 0 0 0 0 0 0 5.0263 6.6724 1.6523 Cl 0 0 0 0 0 0 3.3063 7.8291 -0.4537 N 0 0 0 0 0 0 3.1844 7.3757 -1.7118 C 0 0 0 0 0 0 3.8097 7.8020 -2.6840 O 0 0 0 0 0 0 2.1603 6.2797 -1.8101 C 0 0 0 0 0 0 1.8470 5.6889 -2.8871 N 0 0 0 0 0 0 0.8590 4.7220 -2.6447 O 0 0 0 0 0 0 0.5769 4.0561 -3.8716 C 0 0 0 0 0 0 -0.4965 2.9745 -3.6658 C 0 0 0 0 0 0 -0.8140 2.6819 -2.5091 O 0 0 0 0 0 0 -1.1047 2.3846 -4.7310 N 0 0 0 0 0 0 -0.9227 2.6320 -6.1234 C 0 0 0 0 0 0 0.1457 3.2353 -6.8290 C 0 0 0 0 0 0 0.0613 3.3407 -8.2347 C 0 0 0 0 0 0 -1.0614 2.8389 -8.9299 C 0 0 0 0 0 0 -2.1095 2.2121 -8.2261 C 0 0 0 0 0 0 -2.0095 2.1182 -6.8274 C 0 0 0 0 0 0 -2.9915 1.4529 -5.9111 C 0 0 0 0 0 0 -2.2817 1.5084 -4.5379 C 0 0 1 0 0 0 -2.9610 1.9530 -3.8073 H 0 0 0 0 0 0 -1.8759 0.1025 -4.0522 C 0 0 0 0 0 0 3.4360 10.6522 -1.4814 C 0 0 0 0 0 0 8.2328 11.3441 0.9735 H 0 0 0 0 0 0 6.9957 12.3950 1.6745 H 0 0 0 0 0 0 7.6563 11.0618 2.6209 H 0 0 0 0 0 0 5.4838 11.9326 -0.2824 H 0 0 0 0 0 0 6.8233 8.7647 2.3139 H 0 0 0 0 0 0 2.8416 7.2861 0.2576 H 0 0 0 0 0 0 1.6588 5.9823 -0.8837 H 0 0 0 0 0 0 1.4865 3.5802 -4.2394 H 0 0 0 0 0 0 0.2230 4.7872 -4.5997 H 0 0 0 0 0 0 1.0369 3.6059 -6.3520 H 0 0 0 0 0 0 0.8679 3.8027 -8.7857 H 0 0 0 0 0 0 -1.1106 2.9233 -10.0060 H 0 0 0 0 0 0 -2.9629 1.8076 -8.7509 H 0 0 0 0 0 0 -3.9232 2.0198 -5.9015 H 0 0 0 0 0 0 -3.2072 0.4358 -6.2407 H 0 0 0 0 0 0 -1.3890 0.1407 -3.0772 H 0 0 0 0 0 0 -2.7481 -0.5437 -3.9518 H 0 0 0 0 0 0 -1.1856 -0.3736 -4.7494 H 0 0 0 0 0 0 2.4301 10.2500 -1.3642 H 0 0 0 0 0 0 3.3668 11.7361 -1.3889 H 0 0 0 0 0 0 3.7862 10.4237 -2.4883 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 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 2 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 2 0 0 0 16 18 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 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03314343 > 26_R_18_25_28_27 > 72.3911 > 0.000105314 > 1 > 26_R_18_25_28_27 > 26_R_18_25_28_27 > ZINC03314343-1059 $$$$ ZINC03315430 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 8.5023 8.5724 -2.4497 C 0 0 0 0 0 0 9.2541 8.1026 -1.2019 C 0 0 2 0 0 0 10.3126 8.0084 -1.4526 H 0 0 0 0 0 0 8.7275 6.7533 -0.6797 C 0 0 0 0 0 0 9.3402 6.4089 0.6140 N 0 0 0 0 0 0 9.3698 7.5007 1.5993 C 0 0 0 0 0 0 9.8643 8.8115 0.9602 C 0 0 1 0 0 0 10.9143 8.7066 0.6798 H 0 0 0 0 0 0 9.0944 9.0986 -0.1997 O 0 0 0 0 0 0 9.7356 10.0040 1.9112 C 0 0 0 0 0 0 9.1718 4.7963 1.1947 S 0 0 0 0 0 0 10.0226 4.6713 2.3874 O 0 0 0 0 0 0 9.3470 3.8972 0.0451 O 0 0 0 0 0 0 7.4553 4.7368 1.7074 C 0 0 0 0 0 0 7.1197 4.9242 3.0621 C 0 0 0 0 0 0 5.7664 4.8988 3.4538 C 0 0 0 0 0 0 4.7577 4.6832 2.4918 C 0 0 0 0 0 0 5.0956 4.4779 1.1321 C 0 0 0 0 0 0 6.4530 4.5115 0.7460 C 0 0 0 0 0 0 4.0389 4.2749 0.0881 C 0 0 0 0 0 0 4.1968 4.6887 -1.0579 O 0 0 0 0 0 0 2.9706 3.5732 0.4800 N 0 0 0 0 0 0 1.8526 3.1923 -0.3727 C 0 0 2 0 0 0 2.2263 2.9886 -1.3790 H 0 0 0 0 0 0 0.8420 4.3532 -0.4633 C 0 0 0 0 0 0 -0.5018 3.9004 -1.0385 C 0 0 0 0 0 0 -1.1360 2.8167 -0.1611 C 0 0 0 0 0 0 -0.1689 1.6996 0.1972 C 0 0 0 0 0 0 1.2366 1.8764 0.1067 C 0 0 0 0 0 0 2.0882 0.7988 0.4431 C 0 0 0 0 0 0 1.5565 -0.4284 0.8809 C 0 0 0 0 0 0 0.1639 -0.5932 0.9824 C 0 0 0 0 0 0 -0.6946 0.4674 0.6398 C 0 0 0 0 0 0 8.8962 9.5257 -2.8023 H 0 0 0 0 0 0 8.5981 7.8516 -3.2619 H 0 0 0 0 0 0 7.4405 8.7082 -2.2429 H 0 0 0 0 0 0 8.9364 5.9668 -1.4064 H 0 0 0 0 0 0 7.6447 6.7967 -0.5584 H 0 0 0 0 0 0 8.3672 7.6328 2.0075 H 0 0 0 0 0 0 10.0204 7.2267 2.4310 H 0 0 0 0 0 0 10.3176 9.8480 2.8197 H 0 0 0 0 0 0 10.0974 10.9163 1.4368 H 0 0 0 0 0 0 8.6971 10.1693 2.1985 H 0 0 0 0 0 0 7.9016 5.0908 3.7891 H 0 0 0 0 0 0 5.5030 5.0517 4.4909 H 0 0 0 0 0 0 3.7235 4.6897 2.8064 H 0 0 0 0 0 0 6.7331 4.3683 -0.2887 H 0 0 0 0 0 0 2.9577 3.2214 1.4233 H 0 0 0 0 0 0 0.6631 4.7635 0.5316 H 0 0 0 0 0 0 1.2588 5.1658 -1.0603 H 0 0 0 0 0 0 -1.1815 4.7468 -1.1395 H 0 0 0 0 0 0 -0.3434 3.5073 -2.0438 H 0 0 0 0 0 0 -2.0081 2.3987 -0.6659 H 0 0 0 0 0 0 -1.4961 3.2588 0.7688 H 0 0 0 0 0 0 3.1601 0.9044 0.3558 H 0 0 0 0 0 0 2.2172 -1.2452 1.1338 H 0 0 0 0 0 0 -0.2466 -1.5350 1.3170 H 0 0 0 0 0 0 -1.7636 0.3296 0.7166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 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 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03315430 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 23_R_22_29_25_24 > -21.6929 > 8.61012e-05 > 1 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 23_R_22_29_25_24 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 23_R_22_29_25_24 > ZINC03315430-1060 $$$$ ZINC03317083 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5653 -0.6834 2.2136 C 0 0 0 0 0 0 0.9830 -1.2939 0.9553 C 0 0 0 0 0 0 0.7764 -2.6837 0.8710 C 0 0 0 0 0 0 0.2338 -3.2485 -0.2983 C 0 0 0 0 0 0 -0.1082 -2.4372 -1.4033 C 0 0 0 0 0 0 0.1024 -1.0311 -1.3175 C 0 0 0 0 0 0 0.6465 -0.4746 -0.1401 C 0 0 0 0 0 0 -0.2467 0.1432 -2.6550 S 0 0 0 0 0 0 -1.0856 -0.4630 -3.7015 O 0 0 0 0 0 0 -0.6211 1.4345 -2.0567 O 0 0 0 0 0 0 1.3128 0.3342 -3.2843 O 0 0 0 0 0 0 1.9284 -0.7730 -3.8008 C 0 0 0 0 0 0 2.8827 -1.4702 -3.0320 C 0 0 0 0 0 0 3.5133 -2.6166 -3.5531 C 0 0 0 0 0 0 3.1992 -3.0760 -4.8538 C 0 0 0 0 0 0 2.2732 -2.3495 -5.6337 C 0 0 0 0 0 0 1.6412 -1.2041 -5.1117 C 0 0 0 0 0 0 3.8658 -4.2924 -5.4291 C 0 0 0 0 0 0 4.0853 -4.3935 -6.6335 O 0 0 0 0 0 0 4.1325 -5.2669 -4.5537 N 0 0 0 0 0 0 4.7540 -6.5346 -4.9079 C 0 0 0 0 0 0 4.9660 -7.4234 -3.6671 C 0 0 0 0 0 0 5.8652 -6.7505 -2.6050 C 0 0 0 0 0 0 6.0823 -7.6599 -1.3840 C 0 0 0 0 0 0 6.6578 -9.0225 -1.7981 C 0 0 0 0 0 0 5.7652 -9.7017 -2.8474 C 0 0 0 0 0 0 5.5519 -8.7918 -4.0682 C 0 0 0 0 0 0 -0.6855 -3.1149 -2.6353 C 0 0 0 0 0 0 2.6538 -0.6648 2.1556 H 0 0 0 0 0 0 1.2111 0.3388 2.3514 H 0 0 0 0 0 0 1.2776 -1.2583 3.0945 H 0 0 0 0 0 0 1.0294 -3.3236 1.7046 H 0 0 0 0 0 0 0.0798 -4.3175 -0.3389 H 0 0 0 0 0 0 0.8030 0.5942 -0.0891 H 0 0 0 0 0 0 3.1278 -1.1293 -2.0362 H 0 0 0 0 0 0 4.2476 -3.1296 -2.9494 H 0 0 0 0 0 0 2.0441 -2.6762 -6.6390 H 0 0 0 0 0 0 0.9254 -0.6635 -5.7152 H 0 0 0 0 0 0 3.8672 -5.1178 -3.5944 H 0 0 0 0 0 0 4.1200 -7.0459 -5.6350 H 0 0 0 0 0 0 5.7067 -6.3419 -5.4053 H 0 0 0 0 0 0 3.9886 -7.6054 -3.2165 H 0 0 0 0 0 0 6.8308 -6.5009 -3.0478 H 0 0 0 0 0 0 5.4312 -5.8082 -2.2707 H 0 0 0 0 0 0 5.1355 -7.8062 -0.8621 H 0 0 0 0 0 0 6.7531 -7.1750 -0.6736 H 0 0 0 0 0 0 6.7606 -9.6658 -0.9232 H 0 0 0 0 0 0 7.6626 -8.8895 -2.2018 H 0 0 0 0 0 0 4.8010 -9.9523 -2.4028 H 0 0 0 0 0 0 6.2133 -10.6455 -3.1610 H 0 0 0 0 0 0 4.8895 -9.2882 -4.7788 H 0 0 0 0 0 0 6.5025 -8.6498 -4.5846 H 0 0 0 0 0 0 -1.7129 -2.7916 -2.8060 H 0 0 0 0 0 0 -0.0954 -2.8880 -3.5226 H 0 0 0 0 0 0 -0.6993 -4.1994 -2.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03317083 > 35.0961 > 7.9817e-05 > 1 > ZINC03317083-1061 $$$$ ZINC03317807 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 12.4790 2.7612 -12.8286 C 0 0 0 0 0 0 13.2597 2.2856 -11.5876 C 0 0 0 0 0 0 14.3469 3.3394 -11.2846 C 0 0 0 0 0 0 13.9723 0.9570 -11.9090 C 0 0 0 0 0 0 12.2837 2.0759 -10.4154 C 0 0 0 0 0 0 11.2337 1.1360 -10.5434 C 0 0 0 0 0 0 10.3212 0.9187 -9.4932 C 0 0 0 0 0 0 10.4419 1.6364 -8.2859 C 0 0 0 0 0 0 11.4782 2.5812 -8.1502 C 0 0 0 0 0 0 12.3906 2.7982 -9.2012 C 0 0 0 0 0 0 9.5079 1.4169 -7.1839 C 0 0 0 0 0 0 8.9135 2.4323 -6.5464 N 0 0 0 0 0 0 8.1031 1.8637 -5.5932 N 0 0 0 0 0 0 8.2779 0.5480 -5.7196 C 0 0 0 0 0 0 9.1527 0.2104 -6.6860 N 0 0 0 0 0 0 9.5982 -1.1186 -7.0751 C 0 0 0 0 0 0 7.4586 -0.6583 -4.7327 S 0 0 0 0 0 0 6.4827 0.4716 -3.6858 C 0 0 0 0 0 0 5.6029 -0.2475 -2.6581 C 0 0 0 0 0 0 5.6008 -1.4777 -2.5922 O 0 0 0 0 0 0 4.7664 0.6036 -1.7615 C 0 0 0 0 0 0 4.7766 2.0195 -1.8370 C 0 0 0 0 0 0 3.9750 2.7890 -0.9697 C 0 0 0 0 0 0 3.1450 2.1578 -0.0267 C 0 0 0 0 0 0 3.1359 0.7489 0.0590 C 0 0 0 0 0 0 3.9404 -0.0243 -0.7999 C 0 0 0 0 0 0 2.3358 0.1318 1.0416 N 0 0 0 0 0 0 1.4376 0.8099 1.7621 C 0 0 0 0 0 0 0.7867 0.2735 2.6538 O 0 0 0 0 0 0 1.2192 2.2912 1.3978 C 0 0 0 0 0 0 2.3864 2.9149 0.8366 O 0 0 0 0 0 0 11.9474 3.6915 -12.6245 H 0 0 0 0 0 0 13.1444 2.9429 -13.6733 H 0 0 0 0 0 0 11.7403 2.0301 -13.1563 H 0 0 0 0 0 0 14.9591 3.0528 -10.4287 H 0 0 0 0 0 0 15.0237 3.4648 -12.1305 H 0 0 0 0 0 0 13.9130 4.3188 -11.0790 H 0 0 0 0 0 0 13.2741 0.1775 -12.2131 H 0 0 0 0 0 0 14.6902 1.0760 -12.7212 H 0 0 0 0 0 0 14.5184 0.5850 -11.0413 H 0 0 0 0 0 0 11.1164 0.5731 -11.4573 H 0 0 0 0 0 0 9.5220 0.2037 -9.6212 H 0 0 0 0 0 0 11.5717 3.1447 -7.2325 H 0 0 0 0 0 0 13.1653 3.5327 -9.0459 H 0 0 0 0 0 0 8.8979 -1.5439 -7.7939 H 0 0 0 0 0 0 10.5920 -1.0720 -7.5205 H 0 0 0 0 0 0 9.6510 -1.7696 -6.2021 H 0 0 0 0 0 0 5.8470 1.0827 -4.3265 H 0 0 0 0 0 0 7.1648 1.1391 -3.1593 H 0 0 0 0 0 0 5.3960 2.5438 -2.5502 H 0 0 0 0 0 0 3.9944 3.8678 -1.0266 H 0 0 0 0 0 0 3.9286 -1.1030 -0.7229 H 0 0 0 0 0 0 2.4475 -0.8515 1.2267 H 0 0 0 0 0 0 0.3969 2.3613 0.6852 H 0 0 0 0 0 0 0.9195 2.8421 2.2896 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 15 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 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03317807 > 13.7355 > 4.75757e-05 > 1 > ZINC03317807-1062 $$$$ ZINC03321132 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.3564 -0.9100 -2.9296 C 0 0 0 0 0 0 -2.4064 -0.2611 -1.9448 C 0 0 0 0 0 0 -2.8904 0.2526 -0.7272 C 0 0 0 0 0 0 -2.0051 0.8508 0.1880 C 0 0 0 0 0 0 -0.6206 0.9345 -0.0944 C 0 0 0 0 0 0 -0.1363 0.4195 -1.3241 C 0 0 0 0 0 0 -1.0318 -0.1749 -2.2382 C 0 0 0 0 0 0 1.3371 0.4767 -1.6893 C 0 0 0 0 0 0 0.2820 1.5749 0.7990 N 0 0 0 0 0 0 0.2216 1.6437 2.1416 C 0 0 0 0 0 0 -0.6298 1.0790 2.8282 O 0 0 0 0 0 0 1.3168 2.4580 2.8291 C 0 0 0 0 0 0 1.4532 3.6967 2.1517 O 0 0 0 0 0 0 2.4867 4.4930 2.4152 C 0 0 0 0 0 0 3.3103 4.3191 3.3135 O 0 0 0 0 0 0 2.5728 5.6738 1.4358 C 0 0 1 0 0 0 1.5636 5.9064 1.0959 H 0 0 0 0 0 0 3.1749 6.9457 2.0550 C 0 0 0 0 0 0 3.7192 7.7108 0.8524 C 0 0 0 0 0 0 4.2149 6.6077 -0.0838 C 0 0 0 0 0 0 3.4114 5.4277 0.2483 N 0 0 2 0 0 0 2.9805 4.2948 -0.9893 S 0 0 0 0 0 0 4.1399 4.2119 -1.8898 O 0 0 0 0 0 0 2.4697 3.0739 -0.3492 O 0 0 0 0 0 0 1.6450 5.1120 -1.8764 C 0 0 0 0 0 0 1.9525 5.7908 -3.0747 C 0 0 0 0 0 0 0.9323 6.4300 -3.8073 C 0 0 0 0 0 0 -0.3968 6.3876 -3.3425 C 0 0 0 0 0 0 -0.7042 5.7089 -2.1464 C 0 0 0 0 0 0 0.3120 5.0698 -1.4088 C 0 0 0 0 0 0 -0.0152 4.4427 -0.2556 F 0 0 0 0 0 0 -3.0226 -0.7500 -3.9552 H 0 0 0 0 0 0 -3.4084 -1.9837 -2.7480 H 0 0 0 0 0 0 -4.3605 -0.4961 -2.8341 H 0 0 0 0 0 0 -3.9417 0.1933 -0.4865 H 0 0 0 0 0 0 -2.4075 1.2500 1.1072 H 0 0 0 0 0 0 -0.6601 -0.5723 -3.1716 H 0 0 0 0 0 0 1.9758 0.3480 -0.8153 H 0 0 0 0 0 0 1.5936 -0.3138 -2.3946 H 0 0 0 0 0 0 1.5710 1.4322 -2.1573 H 0 0 0 0 0 0 1.0845 2.0371 0.3789 H 0 0 0 0 0 0 1.0585 2.6256 3.8761 H 0 0 0 0 0 0 2.2463 1.8861 2.7988 H 0 0 0 0 0 0 2.4392 7.5223 2.6164 H 0 0 0 0 0 0 3.9953 6.7056 2.7338 H 0 0 0 0 0 0 4.5040 8.4186 1.1215 H 0 0 0 0 0 0 2.9139 8.2694 0.3733 H 0 0 0 0 0 0 5.2661 6.3745 0.0931 H 0 0 0 0 0 0 4.1046 6.8816 -1.1340 H 0 0 0 0 0 0 2.9723 5.8126 -3.4312 H 0 0 0 0 0 0 1.1687 6.9466 -4.7273 H 0 0 0 0 0 0 -1.1827 6.8731 -3.9042 H 0 0 0 0 0 0 -1.7230 5.6735 -1.7884 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03321132 > 16_R_21_14_18_17 > -9.22518 > 5.27597e-05 > 1 > 16_R_21_14_18_17 > 21_S_22_16_20 > 16_R_21_14_18_17 > 21_S_22_16_20 > ZINC03321132-1063 $$$$ ZINC03321597 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6166 -1.0758 -0.3276 C 0 0 0 0 0 0 -2.7669 -1.8375 0.6977 C 0 0 0 0 0 0 -1.3841 -2.0095 0.2436 N 0 0 0 0 0 0 -1.0647 -3.1795 -0.4450 C 0 0 0 0 0 0 0.1624 -3.4985 -0.9243 C 0 0 0 0 0 0 1.2746 -2.5270 -0.7031 C 0 0 0 0 0 0 2.4374 -2.7068 -1.0717 O 0 0 0 0 0 0 0.8997 -1.2780 0.0210 C 0 0 0 0 0 0 -0.4259 -1.0673 0.4684 C 0 0 0 0 0 0 -0.7903 0.0568 1.1265 N 0 0 0 0 0 0 0.1335 1.0075 1.3601 C 0 0 0 0 0 0 1.4728 0.8864 0.9561 C 0 0 0 0 0 0 1.8613 -0.2797 0.2729 C 0 0 0 0 0 0 -0.3469 2.2355 2.1014 C 0 0 0 0 0 0 0.4036 -4.7818 -1.6592 C 0 0 0 0 0 0 1.4622 -5.1189 -2.1886 O 0 0 0 0 0 0 -0.6906 -5.5731 -1.6876 O 0 0 0 0 0 0 -0.6524 -6.8152 -2.3886 C 0 0 0 0 0 0 -1.9863 -7.5475 -2.2186 C 0 0 0 0 0 0 -2.2963 -8.4233 -3.0224 O 0 0 0 0 0 0 -2.7296 -7.1789 -1.1591 N 0 0 0 0 0 0 -3.9998 -7.6366 -0.7147 C 0 0 0 0 0 0 -4.4386 -7.1801 0.5463 C 0 0 0 0 0 0 -5.6894 -7.5755 1.0570 C 0 0 0 0 0 0 -6.5258 -8.4323 0.3113 C 0 0 0 0 0 0 -6.0938 -8.8857 -0.9520 C 0 0 0 0 0 0 -4.8428 -8.4915 -1.4645 C 0 0 0 0 0 0 -7.8797 -8.8658 0.8565 C 0 0 0 0 0 0 -7.7304 -9.6834 2.1481 C 0 0 0 0 0 0 -8.8193 -7.6660 1.0482 C 0 0 0 0 0 0 -3.2174 -0.0761 -0.5023 H 0 0 0 0 0 0 -3.6459 -1.5978 -1.2841 H 0 0 0 0 0 0 -4.6421 -0.9652 0.0245 H 0 0 0 0 0 0 -3.2173 -2.8112 0.8928 H 0 0 0 0 0 0 -2.7896 -1.3176 1.6568 H 0 0 0 0 0 0 -1.9150 -3.8295 -0.5863 H 0 0 0 0 0 0 2.1923 1.6660 1.1617 H 0 0 0 0 0 0 2.8856 -0.3988 -0.0508 H 0 0 0 0 0 0 -0.2059 2.1038 3.1739 H 0 0 0 0 0 0 0.2056 3.1200 1.7849 H 0 0 0 0 0 0 -1.4063 2.4132 1.9132 H 0 0 0 0 0 0 -0.4673 -6.6463 -3.4510 H 0 0 0 0 0 0 0.1469 -7.4529 -2.0067 H 0 0 0 0 0 0 -2.2932 -6.4642 -0.5984 H 0 0 0 0 0 0 -3.8184 -6.5245 1.1395 H 0 0 0 0 0 0 -6.0050 -7.2185 2.0262 H 0 0 0 0 0 0 -6.7194 -9.5403 -1.5411 H 0 0 0 0 0 0 -4.5594 -8.8579 -2.4393 H 0 0 0 0 0 0 -8.3418 -9.5197 0.1151 H 0 0 0 0 0 0 -7.0976 -10.5564 1.9842 H 0 0 0 0 0 0 -7.2829 -9.0958 2.9498 H 0 0 0 0 0 0 -8.6980 -10.0409 2.5010 H 0 0 0 0 0 0 -8.9515 -7.1226 0.1120 H 0 0 0 0 0 0 -9.8055 -7.9889 1.3825 H 0 0 0 0 0 0 -8.4335 -6.9640 1.7875 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 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 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 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03321597 > -27.835 > 8.15242e-05 > 1 > ZINC03321597-1064 $$$$ ZINC03321623 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.3717 1.7653 -0.2765 C 0 0 0 0 0 0 0.1149 0.9797 0.1265 C 0 0 0 0 0 0 -0.8411 0.7893 -1.0604 C 0 0 0 0 0 0 -0.5898 1.6255 1.3118 C 0 0 0 0 0 0 -1.1267 2.9265 1.2072 C 0 0 0 0 0 0 -1.7770 3.5196 2.3066 C 0 0 0 0 0 0 -1.9006 2.8199 3.5288 C 0 0 0 0 0 0 -1.3624 1.5189 3.6303 C 0 0 0 0 0 0 -0.7119 0.9257 2.5304 C 0 0 0 0 0 0 -2.5746 3.4131 4.6947 C 0 0 0 0 0 0 -3.0868 4.5917 4.6643 N 0 0 0 0 0 0 -3.6852 5.0413 5.7934 N 0 0 0 0 0 0 -4.2347 6.2584 5.9200 C 0 0 0 0 0 0 -4.2044 7.1270 5.0496 O 0 0 0 0 0 0 -4.8498 6.5465 7.2571 C 0 0 0 0 0 0 -5.5818 5.5588 7.9598 C 0 0 0 0 0 0 -6.1824 5.8625 9.1994 C 0 0 0 0 0 0 -6.0710 7.1601 9.7370 C 0 0 0 0 0 0 -5.3632 8.1492 9.0271 C 0 0 0 0 0 0 -4.7447 7.8449 7.8008 C 0 0 0 0 0 0 -5.2398 9.8092 9.6907 S 0 0 0 0 0 0 -5.5590 9.7591 11.1251 O 0 0 0 0 0 0 -3.9777 10.4012 9.2250 O 0 0 0 0 0 0 -6.5248 10.6659 8.9119 N 0 0 0 0 0 0 -6.3885 11.0439 7.4927 C 0 0 0 0 0 0 -7.2050 10.1068 6.5803 C 0 0 0 0 0 0 -8.5502 10.0186 7.0346 O 0 0 0 0 0 0 -8.6360 9.4892 8.3510 C 0 0 0 0 0 0 -7.9129 10.4218 9.3387 C 0 0 0 0 0 0 1.1281 2.7734 -0.6122 H 0 0 0 0 0 0 2.0615 1.8538 0.5635 H 0 0 0 0 0 0 1.9036 1.2671 -1.0874 H 0 0 0 0 0 0 0.4435 -0.0137 0.4359 H 0 0 0 0 0 0 -0.3469 0.2745 -1.8847 H 0 0 0 0 0 0 -1.7065 0.1919 -0.7715 H 0 0 0 0 0 0 -1.2090 1.7426 -1.4403 H 0 0 0 0 0 0 -1.0423 3.4781 0.2822 H 0 0 0 0 0 0 -2.1800 4.5177 2.2037 H 0 0 0 0 0 0 -1.4435 0.9643 4.5538 H 0 0 0 0 0 0 -0.3065 -0.0709 2.6290 H 0 0 0 0 0 0 -2.6291 2.8143 5.6054 H 0 0 0 0 0 0 -3.6962 4.4114 6.5790 H 0 0 0 0 0 0 -5.7035 4.5671 7.5473 H 0 0 0 0 0 0 -6.7376 5.1044 9.7336 H 0 0 0 0 0 0 -6.5299 7.4069 10.6837 H 0 0 0 0 0 0 -4.2020 8.6179 7.2736 H 0 0 0 0 0 0 -6.7494 12.0658 7.3745 H 0 0 0 0 0 0 -5.3389 11.0537 7.1962 H 0 0 0 0 0 0 -6.7663 9.1108 6.5334 H 0 0 0 0 0 0 -7.2036 10.4907 5.5599 H 0 0 0 0 0 0 -8.2199 8.4818 8.3776 H 0 0 0 0 0 0 -9.6874 9.4006 8.6255 H 0 0 0 0 0 0 -7.9379 10.0111 10.3485 H 0 0 0 0 0 0 -8.4339 11.3786 9.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03321623 > 7.11526 > 6.55328e-05 > 1 > ZINC03321623-1065 $$$$ ZINC03321727 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.5387 -11.8326 -1.8766 C 0 0 0 0 0 0 3.3700 -12.0409 -0.9598 C 0 0 0 0 0 0 2.7697 -11.1198 -0.0538 C 0 0 0 0 0 0 1.7525 -11.8449 0.5029 C 0 0 0 0 0 0 1.7315 -13.1014 -0.0071 O 0 0 0 0 0 0 2.7658 -13.2164 -0.9395 N 0 0 0 0 0 0 0.7117 -11.5238 1.5195 C 0 0 0 0 0 0 3.1442 -9.6862 0.1997 C 0 0 0 0 0 0 4.5524 -9.5051 0.1381 O 0 0 0 0 0 0 5.0660 -8.2417 0.3334 C 0 0 0 0 0 0 6.4667 -8.1104 0.2766 C 0 0 0 0 0 0 7.0838 -6.8584 0.4629 C 0 0 0 0 0 0 6.3084 -5.7041 0.7088 C 0 0 0 0 0 0 4.9001 -5.8331 0.7694 C 0 0 0 0 0 0 4.2843 -7.0871 0.5838 C 0 0 0 0 0 0 6.9934 -4.3929 0.9000 C 0 0 0 0 0 0 8.2165 -4.2590 0.9321 O 0 0 0 0 0 0 6.1336 -3.3683 1.0184 O 0 0 0 0 0 0 6.6351 -2.0510 1.2298 C 0 0 0 0 0 0 5.4750 -1.0532 1.2532 C 0 0 0 0 0 0 5.6266 0.0289 1.8141 O 0 0 0 0 0 0 4.3442 -1.4457 0.6383 N 0 0 0 0 0 0 3.0991 -0.7758 0.4865 C 0 0 0 0 0 0 2.9096 0.6061 0.7310 C 0 0 0 0 0 0 1.6453 1.1951 0.5378 C 0 0 0 0 0 0 0.5584 0.4211 0.0931 C 0 0 0 0 0 0 0.7356 -0.9667 -0.1395 C 0 0 0 0 0 0 2.0042 -1.5489 0.0434 C 0 0 0 0 0 0 -0.3087 -1.7629 -0.5525 O 0 0 0 0 0 0 -1.5963 -1.1824 -0.3733 C 0 0 0 0 0 0 -1.5804 0.2697 -0.8759 C 0 0 0 0 0 0 -0.6599 1.0301 -0.1014 O 0 0 0 0 0 0 4.4699 -10.8708 -2.3838 H 0 0 0 0 0 0 5.4739 -11.8478 -1.3177 H 0 0 0 0 0 0 4.5928 -12.6086 -2.6405 H 0 0 0 0 0 0 0.1389 -10.6460 1.2220 H 0 0 0 0 0 0 0.0166 -12.3548 1.6413 H 0 0 0 0 0 0 1.1695 -11.3230 2.4877 H 0 0 0 0 0 0 2.7869 -9.3681 1.1803 H 0 0 0 0 0 0 2.6653 -9.0441 -0.5409 H 0 0 0 0 0 0 7.0753 -8.9833 0.0895 H 0 0 0 0 0 0 8.1619 -6.7893 0.4152 H 0 0 0 0 0 0 4.2730 -4.9764 0.9661 H 0 0 0 0 0 0 3.2078 -7.1346 0.6413 H 0 0 0 0 0 0 7.3250 -1.7640 0.4341 H 0 0 0 0 0 0 7.1755 -1.9978 2.1769 H 0 0 0 0 0 0 4.3916 -2.3871 0.2799 H 0 0 0 0 0 0 3.7180 1.2423 1.0581 H 0 0 0 0 0 0 1.5108 2.2507 0.7218 H 0 0 0 0 0 0 2.1194 -2.6046 -0.1509 H 0 0 0 0 0 0 -2.3286 -1.7688 -0.9284 H 0 0 0 0 0 0 -1.8788 -1.2249 0.6797 H 0 0 0 0 0 0 -1.3023 0.3128 -1.9299 H 0 0 0 0 0 0 -2.5711 0.7150 -0.7843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03321727 > -2.63553 > 6.68866e-05 > 1 > ZINC03321727-1066 $$$$ ZINC03325935 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5655 3.5490 5.5257 C 0 0 0 0 0 0 -3.3474 3.2067 4.2488 C 0 0 0 0 0 0 -4.1768 4.4003 3.7522 C 0 0 0 0 0 0 -2.4286 2.6764 3.1565 C 0 0 0 0 0 0 -2.5984 1.3617 2.6680 C 0 0 0 0 0 0 -1.7582 0.8689 1.6497 C 0 0 0 0 0 0 -0.7515 1.6955 1.1153 C 0 0 0 0 0 0 -0.5603 2.9997 1.6087 C 0 0 0 0 0 0 -1.4025 3.4909 2.6256 C 0 0 0 0 0 0 0.2922 1.0851 -0.2073 S 0 0 0 0 0 0 0.2654 -0.3850 -0.1830 O 0 0 0 0 0 0 1.5689 1.8131 -0.1677 O 0 0 0 0 0 0 -0.5434 1.5900 -1.6423 N 0 0 0 0 0 0 -1.7494 0.8636 -2.0707 C 0 0 0 0 0 0 -3.0269 1.6224 -1.6730 C 0 0 0 0 0 0 -2.9858 3.0143 -2.1497 N 0 0 0 0 0 0 -1.8041 3.7467 -1.6720 C 0 0 0 0 0 0 -0.5028 3.0080 -2.0403 C 0 0 0 0 0 0 -4.0906 3.6406 -2.6521 C 0 0 0 0 0 0 -4.5098 5.2385 -2.3874 S 0 0 0 0 0 0 -4.7330 2.8242 -3.5209 N 0 0 0 0 0 0 -5.9195 3.1636 -4.2961 C 0 0 0 0 0 0 -6.3949 1.9964 -5.1002 C 0 0 0 0 0 0 -7.4389 1.8221 -5.9652 C 0 0 0 0 0 0 -7.3669 0.4756 -6.4189 C 0 0 0 0 0 0 -6.2830 -0.0756 -5.7973 C 0 0 0 0 0 0 -5.6786 0.8374 -4.9889 O 0 0 0 0 0 0 -3.2362 3.8718 6.3223 H 0 0 0 0 0 0 -2.0165 2.6804 5.8910 H 0 0 0 0 0 0 -1.8448 4.3494 5.3575 H 0 0 0 0 0 0 -4.0504 2.4131 4.5072 H 0 0 0 0 0 0 -4.7615 4.1302 2.8721 H 0 0 0 0 0 0 -4.8746 4.7398 4.5181 H 0 0 0 0 0 0 -3.5461 5.2476 3.4826 H 0 0 0 0 0 0 -3.3729 0.7246 3.0702 H 0 0 0 0 0 0 -1.8819 -0.1345 1.2691 H 0 0 0 0 0 0 0.2250 3.6163 1.1961 H 0 0 0 0 0 0 -1.2582 4.4959 2.9950 H 0 0 0 0 0 0 -1.7113 0.7396 -3.1535 H 0 0 0 0 0 0 -1.7539 -0.1428 -1.6501 H 0 0 0 0 0 0 -3.1241 1.6457 -0.5880 H 0 0 0 0 0 0 -3.8982 1.0705 -2.0267 H 0 0 0 0 0 0 -1.8865 3.8775 -0.5935 H 0 0 0 0 0 0 -1.7487 4.7488 -2.0990 H 0 0 0 0 0 0 0.3588 3.5038 -1.5913 H 0 0 0 0 0 0 -0.3484 3.0562 -3.1188 H 0 0 0 0 0 0 -4.3559 1.9020 -3.6756 H 0 0 0 0 0 0 -6.7145 3.4925 -3.6252 H 0 0 0 0 0 0 -5.6937 3.9986 -4.9611 H 0 0 0 0 0 0 -8.1663 2.5729 -6.2391 H 0 0 0 0 0 0 -8.0250 -0.0269 -7.1134 H 0 0 0 0 0 0 -5.8245 -1.0543 -5.8172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 M END > ZINC03325935 > -5.6962 > 7.66784e-05 > 1 > ZINC03325935-1067 $$$$ ZINC03326310 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.8013 0.7851 1.0922 C 0 0 0 0 0 0 0.3900 1.1565 0.6731 C 0 0 0 0 0 0 -0.6613 0.2441 0.9006 C 0 0 0 0 0 0 -1.9776 0.5663 0.5211 C 0 0 0 0 0 0 -2.2552 1.8040 -0.0879 C 0 0 0 0 0 0 -1.2068 2.7193 -0.3198 C 0 0 0 0 0 0 0.1156 2.4018 0.0585 C 0 0 0 0 0 0 1.2257 3.4051 -0.2020 C 0 0 0 0 0 0 -3.9241 2.1695 -0.5487 S 0 0 0 0 0 0 -4.0029 3.9198 -1.0606 C 0 0 0 0 0 0 -5.4042 4.4417 -1.3871 C 0 0 0 0 0 0 -5.5037 5.5391 -1.9286 O 0 0 0 0 0 0 -6.4268 3.6412 -1.0486 N 0 0 0 0 0 0 -7.7458 3.8389 -1.1912 C 0 0 0 0 0 0 -8.2928 4.8611 -1.6002 O 0 0 0 0 0 0 -8.5833 2.6854 -0.7136 C 0 0 0 0 0 0 -8.1843 1.3458 -0.9473 C 0 0 0 0 0 0 -8.9908 0.2770 -0.5054 C 0 0 0 0 0 0 -10.2018 0.5440 0.1619 C 0 0 0 0 0 0 -10.6135 1.8701 0.3921 C 0 0 0 0 0 0 -9.8079 2.9377 -0.0537 C 0 0 0 0 0 0 -11.2296 -0.8158 0.7169 S 0 0 0 0 0 0 -10.3961 -2.0239 0.8020 O 0 0 0 0 0 0 -12.0228 -0.3611 1.8677 O 0 0 0 0 0 0 -12.3222 -1.0383 -0.6054 N 0 0 0 0 0 0 -11.8043 -1.6469 -1.8358 C 0 0 0 0 0 0 -13.3855 -0.0460 -0.8010 C 0 0 0 0 0 0 2.4668 0.7767 0.2288 H 0 0 0 0 0 0 2.1850 1.5007 1.8196 H 0 0 0 0 0 0 1.8350 -0.2045 1.5486 H 0 0 0 0 0 0 -0.4650 -0.7100 1.3683 H 0 0 0 0 0 0 -2.7747 -0.1401 0.7005 H 0 0 0 0 0 0 -1.4026 3.6696 -0.7905 H 0 0 0 0 0 0 1.9832 2.9752 -0.8576 H 0 0 0 0 0 0 0.8458 4.3085 -0.6798 H 0 0 0 0 0 0 1.7026 3.6987 0.7334 H 0 0 0 0 0 0 -3.5886 4.5429 -0.2675 H 0 0 0 0 0 0 -3.3766 4.0600 -1.9423 H 0 0 0 0 0 0 -6.1599 2.7704 -0.6246 H 0 0 0 0 0 0 -7.2695 1.1240 -1.4785 H 0 0 0 0 0 0 -8.6939 -0.7481 -0.6771 H 0 0 0 0 0 0 -11.5452 2.0580 0.9066 H 0 0 0 0 0 0 -10.1280 3.9576 0.1140 H 0 0 0 0 0 0 -11.2008 -2.5242 -1.5984 H 0 0 0 0 0 0 -12.6208 -1.9703 -2.4818 H 0 0 0 0 0 0 -11.1822 -0.9368 -2.3810 H 0 0 0 0 0 0 -12.9785 0.8742 -1.2208 H 0 0 0 0 0 0 -14.1549 -0.4295 -1.4715 H 0 0 0 0 0 0 -13.8627 0.1903 0.1512 H 0 0 0 0 0 0 1 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 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 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 > ZINC03326310 > -23.14 > 0.000123078 > 1 > ZINC03326310-1068 $$$$ ZINC03326907 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.8101 -0.5942 -2.7202 C 0 0 0 0 0 0 -4.1479 -0.3621 -1.3780 C 0 0 0 0 0 0 -4.7817 -0.7852 -0.1925 C 0 0 0 0 0 0 -4.1570 -0.5809 1.0523 C 0 0 0 0 0 0 -2.9005 0.0527 1.1169 C 0 0 0 0 0 0 -2.2626 0.4948 -0.0661 C 0 0 0 0 0 0 -2.8888 0.2697 -1.3113 C 0 0 0 0 0 0 -0.9169 1.1583 -0.0202 C 0 0 0 0 0 0 -0.1030 1.0254 -0.9329 O 0 0 0 0 0 0 -0.6956 1.9410 1.0431 N 0 0 0 0 0 0 0.5113 2.7378 1.2542 C 0 0 0 0 0 0 1.7175 1.8712 1.6676 C 0 0 0 0 0 0 2.9983 2.7005 1.7735 C 0 0 0 0 0 0 3.0095 3.6748 2.5219 O 0 0 0 0 0 0 4.0276 2.2926 1.0118 N 0 0 0 0 0 0 5.3329 2.8301 0.9052 C 0 0 0 0 0 0 5.8280 3.7914 1.6873 N 0 0 0 0 0 0 7.1473 4.1174 1.3663 C 0 0 0 0 0 0 7.6549 3.3807 0.3198 C 0 0 0 0 0 0 6.4774 2.2431 -0.2888 S 0 0 0 0 0 0 9.0189 3.4633 -0.2895 C 0 0 0 0 0 0 10.1148 3.0642 0.6829 C 0 0 0 0 0 0 10.1451 1.7466 1.2115 C 0 0 0 0 0 0 11.1514 1.3565 2.1245 C 0 0 0 0 0 0 12.1129 2.3129 2.4857 C 0 0 0 0 0 0 12.0881 3.5935 1.9738 C 0 0 0 0 0 0 11.1008 4.0063 1.0654 C 0 0 0 0 0 0 13.1216 4.3083 2.4856 O 0 0 0 0 0 0 13.8051 3.4321 3.3451 C 0 0 0 0 0 0 13.1633 2.1827 3.3349 O 0 0 0 0 0 0 7.8492 5.1780 2.1560 C 0 0 0 0 0 0 -4.4980 -1.5543 -3.1317 H 0 0 0 0 0 0 -5.8962 -0.5968 -2.6249 H 0 0 0 0 0 0 -4.5369 0.1883 -3.4289 H 0 0 0 0 0 0 -5.7439 -1.2754 -0.2336 H 0 0 0 0 0 0 -4.6406 -0.9175 1.9580 H 0 0 0 0 0 0 -2.4286 0.1823 2.0798 H 0 0 0 0 0 0 -2.3939 0.5875 -2.2190 H 0 0 0 0 0 0 -1.4500 2.0358 1.7050 H 0 0 0 0 0 0 0.7397 3.2944 0.3426 H 0 0 0 0 0 0 0.3065 3.4833 2.0241 H 0 0 0 0 0 0 1.5310 1.4075 2.6365 H 0 0 0 0 0 0 1.8635 1.0584 0.9553 H 0 0 0 0 0 0 3.8439 1.5056 0.4120 H 0 0 0 0 0 0 9.0817 2.8148 -1.1640 H 0 0 0 0 0 0 9.1941 4.4766 -0.6527 H 0 0 0 0 0 0 9.3874 1.0333 0.9207 H 0 0 0 0 0 0 11.1813 0.3583 2.5351 H 0 0 0 0 0 0 11.1013 5.0152 0.6808 H 0 0 0 0 0 0 14.8353 3.3167 3.0063 H 0 0 0 0 0 0 13.8014 3.8364 4.3580 H 0 0 0 0 0 0 8.3526 5.8902 1.5029 H 0 0 0 0 0 0 7.1530 5.7396 2.7797 H 0 0 0 0 0 0 8.6005 4.7409 2.8137 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 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 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03326907 > 1.06487 > 7.97202e-05 > 1 > ZINC03326907-1069 $$$$ ZINC03328104 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.3293 -1.1238 0.0501 C 0 0 0 0 0 0 3.5475 -0.2767 0.3428 C 0 0 0 0 0 0 4.7818 -0.8545 0.6740 C 0 0 0 0 0 0 5.8361 0.0340 0.9290 C 0 0 0 0 0 0 5.6692 1.3634 0.8623 N 0 0 0 0 0 0 4.4553 1.7906 0.5389 C 0 0 0 0 0 0 3.3874 1.0529 0.2775 N 0 0 0 0 0 0 4.1954 3.5456 0.4484 S 0 0 0 0 0 0 5.8920 4.1728 0.6848 C 0 0 0 0 0 0 6.0213 5.6912 0.6081 C 0 0 0 0 0 0 7.1413 6.1927 0.5445 O 0 0 0 0 0 0 4.8755 6.3947 0.6051 N 0 0 0 0 0 0 4.6793 7.7989 0.5373 C 0 0 0 0 0 0 3.4246 8.2572 0.0780 C 0 0 0 0 0 0 3.1573 9.6380 -0.0069 C 0 0 0 0 0 0 4.1458 10.5648 0.3737 C 0 0 0 0 0 0 5.3887 10.1217 0.8624 C 0 0 0 0 0 0 5.6568 8.7410 0.9437 C 0 0 0 0 0 0 3.8133 12.3214 0.2499 S 0 0 0 0 0 0 2.3561 12.5186 0.2510 O 0 0 0 0 0 0 4.6656 13.0256 1.2191 O 0 0 0 0 0 0 4.3885 12.7275 -1.3366 N 0 0 0 0 0 0 5.8386 12.8712 -1.5767 C 0 0 0 0 0 0 6.4184 11.6413 -2.2998 C 0 0 0 0 0 0 5.6344 11.3259 -3.5790 C 0 0 0 0 0 0 4.1504 11.1378 -3.2426 C 0 0 0 0 0 0 3.5818 12.3733 -2.5213 C 0 0 0 0 0 0 7.2159 -0.4605 1.3016 C 0 0 0 0 0 0 1.7935 -1.3400 0.9740 H 0 0 0 0 0 0 1.6502 -0.6046 -0.6270 H 0 0 0 0 0 0 2.6159 -2.0669 -0.4147 H 0 0 0 0 0 0 4.9120 -1.9256 0.7321 H 0 0 0 0 0 0 6.2642 3.8453 1.6558 H 0 0 0 0 0 0 6.5414 3.7330 -0.0728 H 0 0 0 0 0 0 4.0471 5.8158 0.5809 H 0 0 0 0 0 0 2.6595 7.5550 -0.2208 H 0 0 0 0 0 0 2.2024 9.9949 -0.3645 H 0 0 0 0 0 0 6.1303 10.8452 1.1683 H 0 0 0 0 0 0 6.6160 8.4262 1.3280 H 0 0 0 0 0 0 5.9999 13.7649 -2.1805 H 0 0 0 0 0 0 6.3625 13.0440 -0.6358 H 0 0 0 0 0 0 6.4031 10.7751 -1.6389 H 0 0 0 0 0 0 7.4672 11.8176 -2.5411 H 0 0 0 0 0 0 6.0314 10.4277 -4.0530 H 0 0 0 0 0 0 5.7522 12.1393 -4.2961 H 0 0 0 0 0 0 4.0253 10.2509 -2.6219 H 0 0 0 0 0 0 3.5836 10.9517 -4.1556 H 0 0 0 0 0 0 2.5429 12.2054 -2.2349 H 0 0 0 0 0 0 3.5739 13.2271 -3.1996 H 0 0 0 0 0 0 7.2844 -0.6006 2.3802 H 0 0 0 0 0 0 7.4311 -1.4108 0.8135 H 0 0 0 0 0 0 7.9799 0.2565 0.9993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 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 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 27 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 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03328104 > -126.194 > 7.14654e-05 > 1 > ZINC03328104-1070 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3886 -1.2086 -4.2402 C 0 0 0 0 0 0 1.6660 -1.2988 -2.9346 C 0 0 0 0 0 0 1.2038 -0.3037 -2.1256 C 0 0 0 0 0 0 0.5743 -0.8943 -0.9932 C 0 0 0 0 0 0 0.6532 -2.2599 -1.1495 C 0 0 0 0 0 0 1.3512 -2.5096 -2.3322 N 0 0 0 0 0 0 1.6881 -3.8217 -2.8720 C 0 0 0 0 0 0 0.5991 -4.3563 -3.7801 C 0 0 0 0 0 0 0.7891 -4.7545 -5.0479 C 0 0 0 0 0 0 0.1413 -3.3799 -0.2856 C 0 0 0 0 0 0 -0.0601 -0.2121 0.1673 C 0 0 0 0 0 0 -0.5313 -0.8107 1.1354 O 0 0 0 0 0 0 -0.0827 1.3137 0.0955 C 0 0 0 0 0 0 -0.9110 2.0948 1.5151 S 0 0 0 0 0 0 -0.6775 3.8348 1.0842 C 0 0 0 0 0 0 -1.2760 4.6393 2.0736 N 0 0 0 0 0 0 -1.7338 4.2028 2.8574 H 0 0 0 0 0 0 -1.2789 5.9832 2.0369 C 0 0 0 0 0 0 -1.7986 6.6970 2.8895 O 0 0 0 0 0 0 -0.5812 6.5154 0.8419 C 0 0 0 0 0 0 -0.3648 7.8371 0.3908 C 0 0 0 0 0 0 0.3072 7.8046 -0.7606 N 0 0 0 0 0 0 0.5369 6.4858 -1.0506 N 0 0 0 0 0 0 -0.0206 5.6841 -0.0657 C 0 0 0 0 0 0 -0.0572 4.3004 0.0307 N 0 0 0 0 0 0 1.2360 6.1210 -2.2316 C 0 0 0 0 0 0 2.0331 4.9542 -2.2721 C 0 0 0 0 0 0 2.7200 4.5987 -3.4499 C 0 0 0 0 0 0 2.6193 5.4094 -4.5966 C 0 0 0 0 0 0 1.8350 6.5782 -4.5631 C 0 0 0 0 0 0 1.1486 6.9332 -3.3850 C 0 0 0 0 0 0 1.8893 -1.8023 -5.0061 H 0 0 0 0 0 0 2.4253 -0.1780 -4.5936 H 0 0 0 0 0 0 3.4147 -1.5635 -4.1440 H 0 0 0 0 0 0 1.3130 0.7513 -2.3324 H 0 0 0 0 0 0 2.6348 -3.7607 -3.4088 H 0 0 0 0 0 0 1.8608 -4.5197 -2.0534 H 0 0 0 0 0 0 -0.3908 -4.4086 -3.3500 H 0 0 0 0 0 0 -0.0336 -5.1254 -5.6419 H 0 0 0 0 0 0 1.7642 -4.7155 -5.5111 H 0 0 0 0 0 0 -0.8146 -3.1237 0.1703 H 0 0 0 0 0 0 -0.0327 -4.2957 -0.8477 H 0 0 0 0 0 0 0.8452 -3.6002 0.5169 H 0 0 0 0 0 0 0.9442 1.6738 0.0395 H 0 0 0 0 0 0 -0.5869 1.6157 -0.8223 H 0 0 0 0 0 0 -0.6624 8.7778 0.8313 H 0 0 0 0 0 0 2.1337 4.3315 -1.3967 H 0 0 0 0 0 0 3.3293 3.7070 -3.4711 H 0 0 0 0 0 0 3.1479 5.1394 -5.4995 H 0 0 0 0 0 0 1.7598 7.2062 -5.4388 H 0 0 0 0 0 0 0.5496 7.8325 -3.3656 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 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 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 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 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > -6.39317 > 8.36025e-05 > 1 > ZINC03331683-1071 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.4161 -0.6943 -4.2028 C 0 0 0 0 0 0 1.6711 -0.8974 -2.9226 C 0 0 0 0 0 0 1.1429 0.0234 -2.0678 C 0 0 0 0 0 0 0.5187 -0.6639 -0.9873 C 0 0 0 0 0 0 0.6673 -2.0120 -1.2232 C 0 0 0 0 0 0 1.4025 -2.1560 -2.4010 N 0 0 0 0 0 0 1.8143 -3.4159 -3.0091 C 0 0 0 0 0 0 0.7716 -3.9463 -3.9722 C 0 0 0 0 0 0 1.0062 -4.2568 -5.2569 C 0 0 0 0 0 0 0.1912 -3.2046 -0.4395 C 0 0 0 0 0 0 -0.1740 -0.0842 0.1961 C 0 0 0 0 0 0 -0.6563 -0.7597 1.1051 O 0 0 0 0 0 0 -0.2350 1.4430 0.2157 C 0 0 0 0 0 0 -1.0908 2.1349 1.6678 S 0 0 0 0 0 0 -0.8963 3.9375 1.4609 C 0 0 0 0 0 0 -1.3274 4.8286 2.3203 N 0 0 0 0 0 0 0.0377 3.6118 -0.4290 H 0 0 0 0 0 0 -1.1372 6.2090 2.0886 C 0 0 0 0 0 0 -1.5174 7.1048 2.8394 O 0 0 0 0 0 0 -0.4169 6.5683 0.8260 C 0 0 0 0 0 0 -0.0640 7.7969 0.2186 C 0 0 0 0 0 0 0.5576 7.5508 -0.9423 N 0 0 0 0 0 0 0.6181 6.1896 -1.0740 N 0 0 0 0 0 0 -0.0022 5.5985 0.0075 C 0 0 0 0 0 0 -0.2307 4.2701 0.2800 N 0 0 0 0 0 0 1.2235 5.5822 -2.1995 C 0 0 0 0 0 0 1.9960 4.4079 -2.0487 C 0 0 0 0 0 0 2.5735 3.7885 -3.1746 C 0 0 0 0 0 0 2.3876 4.3436 -4.4555 C 0 0 0 0 0 0 1.6323 5.5226 -4.6094 C 0 0 0 0 0 0 1.0544 6.1426 -3.4839 C 0 0 0 0 0 0 1.9632 -1.2647 -5.0140 H 0 0 0 0 0 0 2.4093 0.3561 -4.4944 H 0 0 0 0 0 0 3.4561 -1.0051 -4.1029 H 0 0 0 0 0 0 1.2050 1.0916 -2.2129 H 0 0 0 0 0 0 2.7678 -3.2781 -3.5190 H 0 0 0 0 0 0 2.0040 -4.1528 -2.2291 H 0 0 0 0 0 0 -0.2229 -4.0729 -3.5686 H 0 0 0 0 0 0 0.2148 -4.6304 -5.8905 H 0 0 0 0 0 0 1.9871 -4.1426 -5.6948 H 0 0 0 0 0 0 -0.7886 -3.0235 0.0015 H 0 0 0 0 0 0 0.0800 -4.0943 -1.0568 H 0 0 0 0 0 0 0.8834 -3.4352 0.3702 H 0 0 0 0 0 0 0.7889 1.8148 0.1961 H 0 0 0 0 0 0 -0.7411 1.7747 -0.6903 H 0 0 0 0 0 0 -0.2324 8.8108 0.5517 H 0 0 0 0 0 0 2.1714 3.9904 -1.0683 H 0 0 0 0 0 0 3.1698 2.8948 -3.0562 H 0 0 0 0 0 0 2.8343 3.8731 -5.3200 H 0 0 0 0 0 0 1.4975 5.9556 -5.5903 H 0 0 0 0 0 0 0.4757 7.0478 -3.6039 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 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 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 24 2 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 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > 5.16695 > 7.85556e-05 > 1 > ZINC03331683-1072 $$$$ ZINC03331683 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3681 -0.8534 -4.2396 C 0 0 0 0 0 0 1.6541 -1.0159 -2.9366 C 0 0 0 0 0 0 1.1634 -0.0671 -2.0896 C 0 0 0 0 0 0 0.5568 -0.7190 -0.9783 C 0 0 0 0 0 0 0.6778 -2.0746 -1.1862 C 0 0 0 0 0 0 1.3793 -2.2579 -2.3791 N 0 0 0 0 0 0 1.7546 -3.5377 -2.9680 C 0 0 0 0 0 0 0.6773 -4.0738 -3.8890 C 0 0 0 0 0 0 0.8719 -4.4228 -5.1704 C 0 0 0 0 0 0 0.2025 -3.2393 -0.3618 C 0 0 0 0 0 0 -0.0951 -0.0989 0.2085 C 0 0 0 0 0 0 -0.5555 -0.7482 1.1488 O 0 0 0 0 0 0 -0.1438 1.4246 0.1925 C 0 0 0 0 0 0 -0.9567 2.1624 1.6464 S 0 0 0 0 0 0 -0.7717 3.8902 1.2823 C 0 0 0 0 0 0 -1.2991 4.7095 2.1810 N 0 0 0 0 0 0 -1.6396 7.7837 2.7093 H 0 0 0 0 0 0 -1.2069 6.0328 1.9931 C 0 0 0 0 0 0 -1.7529 6.8725 2.9162 O 0 0 0 0 0 0 -0.5519 6.5195 0.8495 C 0 0 0 0 0 0 -0.2181 7.7666 0.2330 C 0 0 0 0 0 0 0.4299 7.5891 -0.8928 N 0 0 0 0 0 0 0.5591 6.2386 -1.0561 N 0 0 0 0 0 0 -0.0362 5.5274 -0.0138 C 0 0 0 0 0 0 -0.1254 4.1858 0.1622 N 0 0 0 0 0 0 1.2254 5.7322 -2.2069 C 0 0 0 0 0 0 1.9596 4.5238 -2.1518 C 0 0 0 0 0 0 2.6092 4.0262 -3.2983 C 0 0 0 0 0 0 2.5384 4.7352 -4.5121 C 0 0 0 0 0 0 1.8193 5.9436 -4.5770 C 0 0 0 0 0 0 1.1680 6.4401 -3.4307 C 0 0 0 0 0 0 1.8850 -1.4341 -5.0257 H 0 0 0 0 0 0 2.3694 0.1904 -4.5536 H 0 0 0 0 0 0 3.4054 -1.1782 -4.1593 H 0 0 0 0 0 0 1.2361 0.9984 -2.2551 H 0 0 0 0 0 0 2.6954 -3.4269 -3.5070 H 0 0 0 0 0 0 1.9547 -4.2587 -2.1758 H 0 0 0 0 0 0 -0.3082 -4.1701 -3.4559 H 0 0 0 0 0 0 0.0572 -4.7977 -5.7728 H 0 0 0 0 0 0 1.8429 -4.3388 -5.6363 H 0 0 0 0 0 0 -0.7654 -3.0319 0.0936 H 0 0 0 0 0 0 0.0672 -4.1436 -0.9521 H 0 0 0 0 0 0 0.9079 -3.4565 0.4403 H 0 0 0 0 0 0 0.8779 1.7978 0.1326 H 0 0 0 0 0 0 -0.6658 1.7488 -0.7073 H 0 0 0 0 0 0 -0.4317 8.7714 0.5684 H 0 0 0 0 0 0 2.0365 3.9678 -1.2293 H 0 0 0 0 0 0 3.1648 3.1009 -3.2439 H 0 0 0 0 0 0 3.0380 4.3548 -5.3917 H 0 0 0 0 0 0 1.7660 6.4919 -5.5064 H 0 0 0 0 0 0 0.6177 7.3677 -3.4962 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 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 2 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 25 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 1 0 0 0 20 24 2 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 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03331683 > -95.4871 > 9.81708e-05 > 1 > ZINC03331683-1073 $$$$ ZINC03332866 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.7521 0.7302 6.5133 C 0 0 0 0 0 0 -0.6005 1.8089 7.5689 C 0 0 0 0 0 0 0.1659 2.9005 7.5366 C 0 0 0 0 0 0 0.0050 3.6226 8.7925 C 0 0 0 0 0 0 0.6324 4.6026 9.1941 O 0 0 0 0 0 0 -0.9220 2.9159 9.4835 N 0 0 0 0 0 0 -1.2957 1.7799 8.7494 N 0 0 0 0 0 0 -1.4308 0.5782 9.5696 C 0 0 0 0 0 0 -1.6134 3.3325 10.6601 C 0 0 0 0 0 0 -3.0104 3.1402 10.7632 C 0 0 0 0 0 0 -3.7005 3.5268 11.9287 C 0 0 0 0 0 0 -2.9994 4.1067 13.0030 C 0 0 0 0 0 0 -1.6081 4.3004 12.9102 C 0 0 0 0 0 0 -0.9175 3.9138 11.7450 C 0 0 0 0 0 0 1.0346 3.2283 6.4982 N 0 0 0 0 0 0 1.1610 4.4357 5.9281 C 0 0 0 0 0 0 0.4927 5.4180 6.2427 O 0 0 0 0 0 0 2.1657 4.5392 4.7696 C 0 0 0 0 0 0 1.6462 3.9329 3.5841 O 0 0 0 0 0 0 1.6148 2.5924 3.4385 C 0 0 0 0 0 0 2.0667 1.7922 4.2606 O 0 0 0 0 0 0 0.9115 2.1384 2.1450 C 0 0 0 0 0 0 -0.5558 2.6492 2.1361 C 0 0 0 0 0 0 -1.2661 2.2020 0.8400 C 0 0 1 0 0 0 -2.2935 2.5683 0.8463 H 0 0 0 0 0 0 -0.5218 2.7825 -0.3819 C 0 0 0 0 0 0 0.9320 2.2619 -0.3902 C 0 0 1 0 0 0 1.4579 2.6699 -1.2542 H 0 0 0 0 0 0 1.6477 2.7103 0.9030 C 0 0 0 0 0 0 0.9307 0.7209 -0.4738 C 0 0 0 0 0 0 0.1821 0.1496 0.7485 C 0 0 0 0 0 0 -1.2735 0.6610 0.7599 C 0 0 0 0 0 0 0.8948 0.5875 2.0428 C 0 0 0 0 0 0 0.1826 -1.2585 0.6835 O 0 0 0 0 0 0 -0.9610 1.1828 5.5434 H 0 0 0 0 0 0 0.1674 0.1508 6.4266 H 0 0 0 0 0 0 -1.5711 0.0501 6.7468 H 0 0 0 0 0 0 -1.1142 -0.3120 9.0262 H 0 0 0 0 0 0 -0.8266 0.6385 10.4762 H 0 0 0 0 0 0 -2.4711 0.4362 9.8626 H 0 0 0 0 0 0 -3.5599 2.7057 9.9408 H 0 0 0 0 0 0 -4.7691 3.3828 11.9959 H 0 0 0 0 0 0 -3.5287 4.4072 13.8960 H 0 0 0 0 0 0 -1.0679 4.7493 13.7311 H 0 0 0 0 0 0 0.1506 4.0693 11.6881 H 0 0 0 0 0 0 1.4987 2.4588 6.0314 H 0 0 0 0 0 0 3.1232 4.1008 5.0571 H 0 0 0 0 0 0 2.3570 5.5921 4.5610 H 0 0 0 0 0 0 -1.0945 2.2714 3.0071 H 0 0 0 0 0 0 -0.5879 3.7376 2.2114 H 0 0 0 0 0 0 -0.5329 3.8731 -0.3483 H 0 0 0 0 0 0 -1.0308 2.5011 -1.3049 H 0 0 0 0 0 0 2.6863 2.3750 0.8908 H 0 0 0 0 0 0 1.6819 3.8005 0.9419 H 0 0 0 0 0 0 1.9552 0.3461 -0.5020 H 0 0 0 0 0 0 0.4582 0.3987 -1.4025 H 0 0 0 0 0 0 -1.8048 0.3373 -0.1360 H 0 0 0 0 0 0 -1.8171 0.2442 1.6093 H 0 0 0 0 0 0 0.3906 0.1545 2.9087 H 0 0 0 0 0 0 1.9131 0.1948 2.0576 H 0 0 0 0 0 0 -0.2489 -1.5284 -0.1127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 1 0 0 0 2 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 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 29 1 0 0 0 22 33 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC03332866 > 24_R_32_23_26_25 > 27_S_30_29_26_28 > 28.7399 > 7.69377e-05 > 1 > 24_R_32_23_26_25 > 27_S_30_29_26_28 > 24_R_32_23_26_25 > 27_S_30_29_26_28 > ZINC03332866-1074 $$$$ ZINC03333122 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.5202 5.8210 -1.3953 C 0 0 0 0 0 0 2.5754 4.7556 -0.8648 C 0 0 0 0 0 0 3.1081 3.4916 -0.5350 C 0 0 0 0 0 0 2.2845 2.4635 -0.0408 C 0 0 0 0 0 0 0.9034 2.6953 0.1307 C 0 0 0 0 0 0 0.3662 3.9592 -0.1981 C 0 0 0 0 0 0 1.1865 4.9965 -0.6962 C 0 0 0 0 0 0 0.5415 6.3418 -1.0368 C 0 0 0 0 0 0 -0.4938 6.1980 -2.1631 C 0 0 0 0 0 0 -0.0660 7.0040 0.2095 C 0 0 0 0 0 0 0.0943 1.5828 0.6531 C 0 0 0 0 0 0 0.6987 0.4116 0.9414 C 0 0 0 0 0 0 2.1433 0.1853 0.7396 C 0 0 0 0 0 0 2.6660 -0.9011 0.9782 O 0 0 0 0 0 0 2.8574 1.2468 0.2617 O 0 0 0 0 0 0 -1.4040 1.7953 0.8304 C 0 0 0 0 0 0 -2.0475 0.6255 1.3076 O 0 0 0 0 0 0 -3.3533 0.4435 1.0870 C 0 0 0 0 0 0 -4.1261 1.2714 0.6091 O 0 0 0 0 0 0 -3.8205 -0.9522 1.5032 C 0 0 0 0 0 0 -3.5771 -2.0942 0.4786 C 0 0 1 0 0 0 -4.3938 -2.0529 -0.2430 H 0 0 0 0 0 0 -2.2776 -1.9650 -0.3462 C 0 0 0 0 0 0 -2.2636 -1.2782 -1.3627 O 0 0 0 0 0 0 -1.1552 -2.5715 0.0666 N 0 0 0 0 0 0 -0.9877 -3.3792 1.2197 C 0 0 0 0 0 0 0.3219 -3.6193 1.6856 C 0 0 0 0 0 0 0.5333 -4.4328 2.8161 C 0 0 0 0 0 0 -0.5616 -5.0198 3.4802 C 0 0 0 0 0 0 -1.8712 -4.7926 3.0143 C 0 0 0 0 0 0 -2.0836 -3.9731 1.8899 C 0 0 0 0 0 0 -3.7214 -3.7018 1.3095 S 0 0 0 0 0 0 3.2232 6.1311 -2.3976 H 0 0 0 0 0 0 3.5197 6.6935 -0.7414 H 0 0 0 0 0 0 4.5452 5.4539 -1.4543 H 0 0 0 0 0 0 4.1633 3.2972 -0.6610 H 0 0 0 0 0 0 -0.6885 4.1503 -0.0741 H 0 0 0 0 0 0 1.2980 7.0303 -1.4073 H 0 0 0 0 0 0 -1.3268 5.5572 -1.8741 H 0 0 0 0 0 0 -0.9074 7.1674 -2.4420 H 0 0 0 0 0 0 -0.0389 5.7669 -3.0556 H 0 0 0 0 0 0 0.6894 7.1396 0.9842 H 0 0 0 0 0 0 -0.4721 7.9876 -0.0279 H 0 0 0 0 0 0 -0.8745 6.4098 0.6352 H 0 0 0 0 0 0 0.1385 -0.4239 1.3303 H 0 0 0 0 0 0 -1.8216 2.0824 -0.1365 H 0 0 0 0 0 0 -1.5820 2.6152 1.5270 H 0 0 0 0 0 0 -3.3187 -1.1961 2.4392 H 0 0 0 0 0 0 -4.8837 -0.8972 1.7351 H 0 0 0 0 0 0 -0.3400 -2.4003 -0.4998 H 0 0 0 0 0 0 1.1748 -3.1799 1.1868 H 0 0 0 0 0 0 1.5390 -4.6085 3.1711 H 0 0 0 0 0 0 -0.3974 -5.6472 4.3446 H 0 0 0 0 0 0 -2.7122 -5.2461 3.5182 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 15 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 32 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 25 50 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 M END > ZINC03333122 > 21_S_32_23_20_22 > -16.1107 > 9.4562e-05 > 1 > 21_S_32_23_20_22 > 21_S_32_23_20_22 > ZINC03333122-1075 $$$$ ZINC03333469 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.0427 -5.4699 1.1369 C 0 0 0 0 0 0 4.2523 -6.4271 1.1120 C 0 0 0 0 0 0 3.8421 -7.7079 0.3551 C 0 0 0 0 0 0 5.5485 -5.7876 0.5063 C 0 0 1 0 0 0 5.2899 -5.4840 -0.5094 H 0 0 0 0 0 0 6.0384 -4.5209 1.2414 C 0 0 0 0 0 0 7.0015 -4.4850 2.0060 O 0 0 0 0 0 0 5.2915 -3.4641 0.9098 O 0 0 0 0 0 0 5.5808 -2.1886 1.4788 C 0 0 0 0 0 0 4.4827 -1.1872 1.1061 C 0 0 0 0 0 0 4.6312 -0.0027 1.3949 O 0 0 0 0 0 0 3.4085 -1.6933 0.4731 N 0 0 0 0 0 0 2.2231 -1.0624 0.0055 C 0 0 0 0 0 0 1.8731 0.2802 0.2892 C 0 0 0 0 0 0 0.6749 0.8234 -0.2129 C 0 0 0 0 0 0 -0.1888 0.0402 -0.9996 C 0 0 0 0 0 0 0.1398 -1.3138 -1.2642 C 0 0 0 0 0 0 1.3445 -1.8491 -0.7703 C 0 0 0 0 0 0 -0.6930 -2.1215 -2.0052 O 0 0 0 0 0 0 -2.0157 -1.6179 -2.1594 C 0 0 0 0 0 0 -1.9586 -0.1301 -2.5401 C 0 0 0 0 0 0 -1.3442 0.6055 -1.4880 O 0 0 0 0 0 0 6.6785 -6.7326 0.4034 N 0 0 0 0 0 0 7.1251 -7.5795 1.3710 C 0 0 0 0 0 0 6.6555 -7.7954 2.4873 O 0 0 0 0 0 0 8.3342 -8.2426 0.8240 C 0 0 0 0 0 0 9.1729 -9.2158 1.3921 C 0 0 0 0 0 0 10.2670 -9.6553 0.6075 C 0 0 0 0 0 0 10.4910 -9.1245 -0.6916 C 0 0 0 0 0 0 9.6257 -8.1430 -1.2334 C 0 0 0 0 0 0 8.5506 -7.7311 -0.4286 C 0 0 0 0 0 0 7.4811 -6.7383 -0.6883 C 0 0 0 0 0 0 7.3738 -6.0629 -1.7118 O 0 0 0 0 0 0 2.8315 -5.0658 0.1464 H 0 0 0 0 0 0 2.1433 -5.9830 1.4796 H 0 0 0 0 0 0 3.1946 -4.6363 1.8224 H 0 0 0 0 0 0 4.4384 -6.6995 2.1518 H 0 0 0 0 0 0 2.9261 -8.1323 0.7680 H 0 0 0 0 0 0 3.6630 -7.5047 -0.7013 H 0 0 0 0 0 0 4.5976 -8.4900 0.4187 H 0 0 0 0 0 0 6.5422 -1.8215 1.1154 H 0 0 0 0 0 0 5.6358 -2.2495 2.5675 H 0 0 0 0 0 0 3.4932 -2.6816 0.2875 H 0 0 0 0 0 0 2.5025 0.9193 0.8892 H 0 0 0 0 0 0 0.4201 1.8507 0.0009 H 0 0 0 0 0 0 1.5803 -2.8789 -0.9932 H 0 0 0 0 0 0 -2.5230 -2.1899 -2.9364 H 0 0 0 0 0 0 -2.5766 -1.7600 -1.2345 H 0 0 0 0 0 0 -1.4012 0.0125 -3.4670 H 0 0 0 0 0 0 -2.9633 0.2597 -2.7036 H 0 0 0 0 0 0 8.9868 -9.6049 2.3836 H 0 0 0 0 0 0 10.9409 -10.4022 1.0027 H 0 0 0 0 0 0 11.3333 -9.4729 -1.2725 H 0 0 0 0 0 0 9.7805 -7.7253 -2.2186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 23 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 41 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 23 32 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC03333469 > 4_S_23_6_2_5 > 8.4735 > 0.000116632 > 1 > 4_S_23_6_2_5 > 4_S_23_6_2_5 > ZINC03333469-1076 $$$$ ZINC03334544 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.6361 3.3918 -0.1202 C 0 0 0 0 0 0 -0.5668 4.2867 0.0615 C 0 0 0 0 0 0 0.7508 3.7989 0.1421 C 0 0 0 0 0 0 1.0161 2.4140 0.0372 C 0 0 0 0 0 0 -0.0683 1.5141 -0.1317 C 0 0 0 0 0 0 -1.3863 2.0105 -0.2146 C 0 0 0 0 0 0 0.1529 0.0139 -0.2405 C 0 0 0 0 0 0 1.5082 -0.4331 0.3161 C 0 0 0 0 0 0 2.6398 0.4371 -0.2354 C 0 0 0 0 0 0 2.4614 1.9227 0.1363 C 0 0 1 0 0 0 2.7369 2.0449 1.1865 H 0 0 0 0 0 0 3.3378 2.7448 -0.6873 N 0 0 0 0 0 0 4.6147 3.0312 -0.4081 C 0 0 0 0 0 0 5.2073 2.5944 0.5747 O 0 0 0 0 0 0 5.2954 3.9171 -1.4083 C 0 0 0 0 0 0 5.2449 3.5626 -2.7759 C 0 0 0 0 0 0 5.9129 4.3422 -3.7372 C 0 0 0 0 0 0 6.6185 5.4975 -3.3562 C 0 0 0 0 0 0 6.6700 5.8603 -1.9964 C 0 0 0 0 0 0 6.0189 5.0771 -1.0197 C 0 0 0 0 0 0 6.1044 5.6067 0.6244 Cl 0 0 0 0 0 0 5.8538 3.8558 -5.4598 S 0 0 0 0 0 0 4.6333 3.0628 -5.6685 O 0 0 0 0 0 0 6.1316 5.0401 -6.2851 O 0 0 0 0 0 0 7.2063 2.7808 -5.6172 N 0 0 0 0 0 0 8.5740 3.3311 -5.6988 C 0 0 0 0 0 0 9.3254 3.1737 -4.3643 C 0 0 0 0 0 0 9.3070 1.7173 -3.8853 C 0 0 0 0 0 0 7.8590 1.2247 -3.7784 C 0 0 0 0 0 0 7.1100 1.3959 -5.1132 C 0 0 0 0 0 0 -2.6486 3.7639 -0.1822 H 0 0 0 0 0 0 -0.7576 5.3470 0.1436 H 0 0 0 0 0 0 1.5604 4.4977 0.2965 H 0 0 0 0 0 0 -2.2150 1.3305 -0.3506 H 0 0 0 0 0 0 -0.6495 -0.5136 0.2772 H 0 0 0 0 0 0 0.0776 -0.2600 -1.2937 H 0 0 0 0 0 0 1.4978 -0.3550 1.4043 H 0 0 0 0 0 0 1.6819 -1.4836 0.0815 H 0 0 0 0 0 0 3.6069 0.0771 0.1187 H 0 0 0 0 0 0 2.6499 0.3285 -1.3209 H 0 0 0 0 0 0 2.9198 3.1655 -1.5021 H 0 0 0 0 0 0 4.7174 2.6765 -3.0996 H 0 0 0 0 0 0 7.1165 6.0931 -4.1078 H 0 0 0 0 0 0 7.2097 6.7472 -1.6969 H 0 0 0 0 0 0 9.1100 2.8054 -6.4898 H 0 0 0 0 0 0 8.5430 4.3790 -6.0002 H 0 0 0 0 0 0 8.8795 3.8153 -3.6046 H 0 0 0 0 0 0 10.3555 3.5128 -4.4804 H 0 0 0 0 0 0 9.8077 1.6302 -2.9205 H 0 0 0 0 0 0 9.8610 1.0901 -4.5851 H 0 0 0 0 0 0 7.3462 1.7679 -2.9853 H 0 0 0 0 0 0 7.8459 0.1752 -3.4817 H 0 0 0 0 0 0 6.0647 1.1032 -5.0070 H 0 0 0 0 0 0 7.5351 0.7276 -5.8629 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03334544 > 10_R_12_4_9_11 > -5.82514 > 7.55017e-05 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03334544-1077 $$$$ ZINC03334547 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.4460 0.8124 -0.5644 C 0 0 0 0 0 0 0.5288 1.8086 -0.3790 C 0 0 0 0 0 0 1.8654 1.4454 -0.1303 C 0 0 0 0 0 0 2.2451 0.0846 -0.0691 C 0 0 0 0 0 0 1.2543 -0.9169 -0.2431 C 0 0 0 0 0 0 -0.0832 -0.5451 -0.4947 C 0 0 0 0 0 0 1.5984 -2.3965 -0.1792 C 0 0 0 0 0 0 2.9269 -2.6734 0.5314 C 0 0 0 0 0 0 4.0339 -1.7619 -0.0029 C 0 0 0 0 0 0 3.7069 -0.2703 0.2105 C 0 0 1 0 0 0 3.8662 -0.0359 1.2657 H 0 0 0 0 0 0 4.5967 0.5534 -0.5968 N 0 0 0 0 0 0 5.8338 0.9254 -0.2517 C 0 0 0 0 0 0 6.3671 0.6031 0.8073 O 0 0 0 0 0 0 6.5245 1.8426 -1.2201 C 0 0 0 0 0 0 6.3320 1.7097 -2.6171 C 0 0 0 0 0 0 7.0022 2.5691 -3.5119 C 0 0 0 0 0 0 7.8735 3.5562 -3.0127 C 0 0 0 0 0 0 8.0800 3.6925 -1.6270 C 0 0 0 0 0 0 7.4109 2.8308 -0.7343 C 0 0 0 0 0 0 8.7333 4.6409 -4.1507 S 0 0 0 0 0 0 8.0067 4.6440 -5.4293 O 0 0 0 0 0 0 9.0459 5.8981 -3.4552 O 0 0 0 0 0 0 10.2242 3.8002 -4.4078 N 0 0 0 0 0 0 11.2957 3.8973 -3.4011 C 0 0 0 0 0 0 12.5392 4.5814 -3.9903 C 0 0 0 0 0 0 13.4505 3.6356 -4.7849 C 0 0 0 0 0 0 12.7716 2.9827 -5.9972 C 0 0 0 0 0 0 11.6245 2.0359 -5.6085 C 0 0 0 0 0 0 10.2635 2.7374 -5.4320 C 0 0 0 0 0 0 -1.4730 1.0889 -0.7546 H 0 0 0 0 0 0 0.2504 2.8518 -0.4228 H 0 0 0 0 0 0 2.5997 2.2230 0.0246 H 0 0 0 0 0 0 -0.8402 -1.3035 -0.6346 H 0 0 0 0 0 0 0.7943 -2.9387 0.3202 H 0 0 0 0 0 0 1.6412 -2.7744 -1.2015 H 0 0 0 0 0 0 3.2029 -3.7218 0.4157 H 0 0 0 0 0 0 2.8095 -2.4992 1.6020 H 0 0 0 0 0 0 4.1537 -1.9632 -1.0684 H 0 0 0 0 0 0 4.9887 -2.0058 0.4652 H 0 0 0 0 0 0 4.2170 0.9198 -1.4543 H 0 0 0 0 0 0 5.6807 0.9445 -3.0145 H 0 0 0 0 0 0 6.8586 2.4772 -4.5790 H 0 0 0 0 0 0 8.7505 4.4558 -1.2594 H 0 0 0 0 0 0 7.5749 2.9293 0.3304 H 0 0 0 0 0 0 10.9398 4.5008 -2.5656 H 0 0 0 0 0 0 11.5218 2.9192 -2.9768 H 0 0 0 0 0 0 13.1229 5.0026 -3.1710 H 0 0 0 0 0 0 12.2407 5.4315 -4.6062 H 0 0 0 0 0 0 13.8413 2.8620 -4.1227 H 0 0 0 0 0 0 14.3188 4.1983 -5.1296 H 0 0 0 0 0 0 13.5263 2.4102 -6.5378 H 0 0 0 0 0 0 12.4170 3.7442 -6.6935 H 0 0 0 0 0 0 11.8855 1.4497 -4.7270 H 0 0 0 0 0 0 11.5066 1.3045 -6.4090 H 0 0 0 0 0 0 9.5062 1.9929 -5.1854 H 0 0 0 0 0 0 9.9556 3.1725 -6.3844 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03334547 > 10_R_12_4_9_11 > -1.17399 > 5.01795e-05 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03334547-1078 $$$$ ZINC03334564 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.9983 -11.9866 1.5196 C 0 0 0 0 0 0 -0.2471 -11.0050 2.1897 C 0 0 0 0 0 0 0.4730 -10.0469 1.4521 C 0 0 0 0 0 0 0.4472 -10.0545 0.0382 C 0 0 0 0 0 0 -0.3016 -11.0563 -0.6330 C 0 0 0 0 0 0 -1.0232 -12.0119 0.1132 C 0 0 0 0 0 0 -0.3610 -11.1226 -2.1508 C 0 0 0 0 0 0 0.7818 -10.3614 -2.8298 C 0 0 0 0 0 0 0.9335 -8.9588 -2.2370 C 0 0 0 0 0 0 1.2489 -9.0006 -0.7283 C 0 0 1 0 0 0 2.2961 -9.2883 -0.6087 H 0 0 0 0 0 0 1.0506 -7.6816 -0.1429 N 0 0 0 0 0 0 1.9441 -6.6869 -0.1538 C 0 0 0 0 0 0 3.0537 -6.7789 -0.6734 O 0 0 0 0 0 0 1.5353 -5.4454 0.5861 C 0 0 0 0 0 0 2.5149 -4.6798 1.2589 C 0 0 0 0 0 0 2.1546 -3.5035 1.9471 C 0 0 0 0 0 0 0.8116 -3.0823 1.9498 C 0 0 0 0 0 0 -0.1734 -3.8287 1.2749 C 0 0 0 0 0 0 0.1886 -5.0066 0.5894 C 0 0 0 0 0 0 0.3539 -1.5776 2.8087 S 0 0 0 0 0 0 1.3270 -1.3402 3.8850 O 0 0 0 0 0 0 -1.0883 -1.6232 3.0923 O 0 0 0 0 0 0 0.6074 -0.3623 1.6008 N 0 0 0 0 0 0 -0.3629 -0.2743 0.4913 C 0 0 0 0 0 0 -0.2878 1.0876 -0.2187 C 0 0 0 0 0 0 1.1426 1.4084 -0.6623 C 0 0 0 0 0 0 2.0653 1.3712 0.5595 C 0 0 0 0 0 0 1.9981 0.0100 1.2714 C 0 0 0 0 0 0 -1.5512 -12.7237 2.0838 H 0 0 0 0 0 0 -0.2191 -10.9897 3.2697 H 0 0 0 0 0 0 1.0573 -9.3084 1.9820 H 0 0 0 0 0 0 -1.6003 -12.7726 -0.3928 H 0 0 0 0 0 0 -0.3510 -12.1649 -2.4729 H 0 0 0 0 0 0 -1.3192 -10.7080 -2.4665 H 0 0 0 0 0 0 1.7155 -10.9084 -2.6911 H 0 0 0 0 0 0 0.6101 -10.3078 -3.9052 H 0 0 0 0 0 0 0.0005 -8.4184 -2.4027 H 0 0 0 0 0 0 1.7090 -8.4026 -2.7656 H 0 0 0 0 0 0 0.1927 -7.5382 0.3643 H 0 0 0 0 0 0 3.5480 -5.0002 1.2488 H 0 0 0 0 0 0 2.8981 -2.9195 2.4704 H 0 0 0 0 0 0 -1.1989 -3.4878 1.2856 H 0 0 0 0 0 0 -0.5738 -5.5600 0.0601 H 0 0 0 0 0 0 -1.3727 -0.4251 0.8758 H 0 0 0 0 0 0 -0.1707 -1.0834 -0.2142 H 0 0 0 0 0 0 -0.9578 1.0949 -1.0791 H 0 0 0 0 0 0 -0.6465 1.8669 0.4556 H 0 0 0 0 0 0 1.4763 0.6851 -1.4072 H 0 0 0 0 0 0 1.1803 2.3908 -1.1340 H 0 0 0 0 0 0 1.7812 2.1593 1.2587 H 0 0 0 0 0 0 3.0924 1.5828 0.2603 H 0 0 0 0 0 0 2.5920 0.0516 2.1857 H 0 0 0 0 0 0 2.4369 -0.7686 0.6465 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03334564 > 10_R_12_4_9_11 > -3.03988 > 7.17199e-05 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03334564-1079 $$$$ ZINC03334605 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.8326 0.1019 -0.4105 C 0 0 0 0 0 0 -4.6574 0.4900 -1.7505 C 0 0 0 0 0 0 -3.4353 1.0517 -2.1647 C 0 0 0 0 0 0 -2.3732 1.2274 -1.2478 C 0 0 0 0 0 0 -2.5609 0.8475 0.1069 C 0 0 0 0 0 0 -3.7877 0.2822 0.5141 C 0 0 0 0 0 0 -1.4613 1.0229 1.1420 C 0 0 0 0 0 0 -0.3932 2.0347 0.7157 C 0 0 0 0 0 0 0.0863 1.7558 -0.7105 C 0 0 0 0 0 0 -1.0623 1.8476 -1.7353 C 0 0 1 0 0 0 -1.2848 2.9043 -1.9019 H 0 0 0 0 0 0 -0.6515 1.2445 -2.9962 N 0 0 0 0 0 0 0.0536 1.8573 -3.9524 C 0 0 0 0 0 0 0.4483 3.0172 -3.8697 O 0 0 0 0 0 0 0.2907 1.0524 -5.1951 C 0 0 0 0 0 0 0.5543 -0.3356 -5.1318 C 0 0 0 0 0 0 0.8130 -1.0631 -6.3111 C 0 0 0 0 0 0 0.8198 -0.4170 -7.5631 C 0 0 0 0 0 0 0.5626 0.9710 -7.6290 C 0 0 0 0 0 0 0.3009 1.6981 -6.4501 C 0 0 0 0 0 0 0.5551 1.8621 -9.1904 S 0 0 0 0 0 0 0.2066 0.9422 -10.2825 O 0 0 0 0 0 0 -0.2129 3.1031 -9.0046 O 0 0 0 0 0 0 2.2153 2.3249 -9.4053 N 0 0 0 0 0 0 2.7715 3.4429 -8.6171 C 0 0 0 0 0 0 3.6439 2.9348 -7.4553 C 0 0 0 0 0 0 4.7296 1.9756 -7.9576 C 0 0 0 0 0 0 4.0833 0.8161 -8.7253 C 0 0 0 0 0 0 3.1972 1.3277 -9.8762 C 0 0 0 0 0 0 1.1054 -1.1457 -8.6681 F 0 0 0 0 0 0 -5.7705 -0.3282 -0.0900 H 0 0 0 0 0 0 -5.4625 0.3623 -2.4598 H 0 0 0 0 0 0 -3.3224 1.3594 -3.1944 H 0 0 0 0 0 0 -3.9338 -0.0145 1.5429 H 0 0 0 0 0 0 -1.8989 1.3293 2.0932 H 0 0 0 0 0 0 -1.0009 0.0485 1.3102 H 0 0 0 0 0 0 0.4440 2.0131 1.4138 H 0 0 0 0 0 0 -0.8089 3.0424 0.7601 H 0 0 0 0 0 0 0.5189 0.7546 -0.7317 H 0 0 0 0 0 0 0.8880 2.4429 -0.9852 H 0 0 0 0 0 0 -0.9871 0.3126 -3.1774 H 0 0 0 0 0 0 0.5791 -0.8492 -4.1810 H 0 0 0 0 0 0 1.0208 -2.1221 -6.2614 H 0 0 0 0 0 0 0.1150 2.7615 -6.5147 H 0 0 0 0 0 0 3.3674 4.0694 -9.2816 H 0 0 0 0 0 0 1.9685 4.0791 -8.2423 H 0 0 0 0 0 0 3.0241 2.4346 -6.7114 H 0 0 0 0 0 0 4.1037 3.7817 -6.9444 H 0 0 0 0 0 0 5.3151 1.5952 -7.1201 H 0 0 0 0 0 0 5.4223 2.5099 -8.6092 H 0 0 0 0 0 0 3.4934 0.2073 -8.0414 H 0 0 0 0 0 0 4.8562 0.1577 -9.1237 H 0 0 0 0 0 0 2.6861 0.4958 -10.3635 H 0 0 0 0 0 0 3.8178 1.7921 -10.6432 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03334605 > 10_R_12_4_9_11 > -0.437535 > 5.23755e-05 > 1 > 10_R_12_4_9_11 > 10_R_12_4_9_11 > ZINC03334605-1080 $$$$ ZINC03337716 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.5604 -4.7095 -0.1981 C 0 0 0 0 0 0 -1.6901 -3.5196 -1.1804 C 0 0 1 0 0 0 -1.4707 -3.9014 -2.1787 H 0 0 0 0 0 0 -3.1256 -2.9689 -1.1936 C 0 0 0 0 0 0 -3.4315 -1.8159 -0.8922 O 0 0 0 0 0 0 -3.9878 -3.9124 -1.5869 O 0 0 0 0 0 0 -5.3783 -3.5996 -1.6581 C 0 0 0 0 0 0 -6.1799 -4.8282 -2.1005 C 0 0 0 0 0 0 -7.3982 -4.7303 -2.2242 O 0 0 0 0 0 0 -5.4737 -5.9490 -2.3365 N 0 0 0 0 0 0 -5.9023 -7.2386 -2.7531 C 0 0 0 0 0 0 -4.9049 -8.1476 -3.1595 C 0 0 0 0 0 0 -5.2425 -9.4498 -3.5755 C 0 0 0 0 0 0 -6.5911 -9.8802 -3.5906 C 0 0 0 0 0 0 -7.5850 -8.9651 -3.1735 C 0 0 0 0 0 0 -7.2508 -7.6625 -2.7573 C 0 0 0 0 0 0 -7.0024 -11.2943 -4.0393 C 0 0 0 0 0 0 -7.9577 -11.1945 -5.2448 C 0 0 0 0 0 0 -5.7997 -12.1645 -4.4642 C 0 0 0 0 0 0 -7.7161 -12.0154 -2.8789 C 0 0 0 0 0 0 -0.7399 -2.4259 -0.9005 N 0 0 0 0 0 0 -0.4277 -1.9103 0.3194 C 0 0 0 0 0 0 -0.7886 -2.2888 1.4332 O 0 0 0 0 0 0 0.4663 -0.7525 0.0716 C 0 0 0 0 0 0 1.0963 0.1197 0.9748 C 0 0 0 0 0 0 1.8975 1.1472 0.4198 C 0 0 0 0 0 0 2.0446 1.2758 -0.9878 C 0 0 0 0 0 0 1.3936 0.3794 -1.8701 C 0 0 0 0 0 0 0.6083 -0.6280 -1.2857 C 0 0 0 0 0 0 -0.1937 -1.7061 -1.9117 C 0 0 0 0 0 0 -0.3159 -1.8879 -3.1231 O 0 0 0 0 0 0 -0.5234 -5.0305 -0.0977 H 0 0 0 0 0 0 -1.9365 -4.4706 0.7978 H 0 0 0 0 0 0 -2.1286 -5.5704 -0.5514 H 0 0 0 0 0 0 -5.7484 -3.2725 -0.6846 H 0 0 0 0 0 0 -5.5524 -2.7906 -2.3699 H 0 0 0 0 0 0 -4.4798 -5.8222 -2.2228 H 0 0 0 0 0 0 -3.8654 -7.8549 -3.1620 H 0 0 0 0 0 0 -4.4393 -10.1018 -3.8803 H 0 0 0 0 0 0 -8.6248 -9.2553 -3.1667 H 0 0 0 0 0 0 -8.0518 -7.0121 -2.4408 H 0 0 0 0 0 0 -7.4862 -10.6695 -6.0765 H 0 0 0 0 0 0 -8.2517 -12.1811 -5.6042 H 0 0 0 0 0 0 -8.8744 -10.6581 -5.0004 H 0 0 0 0 0 0 -5.0933 -12.3039 -3.6450 H 0 0 0 0 0 0 -6.1215 -13.1584 -4.7773 H 0 0 0 0 0 0 -5.2623 -11.7259 -5.3059 H 0 0 0 0 0 0 -8.6265 -11.5006 -2.5722 H 0 0 0 0 0 0 -8.0018 -13.0308 -3.1554 H 0 0 0 0 0 0 -7.0702 -12.0834 -2.0027 H 0 0 0 0 0 0 0.9689 0.0071 2.0426 H 0 0 0 0 0 0 2.4013 1.8436 1.0751 H 0 0 0 0 0 0 2.6592 2.0687 -1.3900 H 0 0 0 0 0 0 1.4905 0.4623 -2.9438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03337716 > 2_S_21_4_1_3 > -4.8769 > 0.000100403 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03337716-1081 $$$$ ZINC03339203 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 9.5264 5.1815 3.6197 C 0 0 0 0 0 0 10.0221 6.0115 2.5959 C 0 0 0 0 0 0 9.7616 5.6976 1.2482 C 0 0 0 0 0 0 9.0059 4.5522 0.9363 C 0 0 0 0 0 0 8.4943 3.6965 1.9551 C 0 0 0 0 0 0 8.7699 4.0377 3.2958 C 0 0 0 0 0 0 7.7599 2.6016 1.5106 N 0 0 0 0 0 0 7.7220 2.5915 0.1731 C 0 0 0 0 0 0 8.5334 3.9344 -0.6431 S 0 0 0 0 0 0 6.9772 1.5456 -0.5797 C 0 0 0 0 0 0 5.4786 1.8699 -0.6607 C 0 0 0 0 0 0 4.6786 0.8197 -1.4240 C 0 0 0 0 0 0 5.2139 -0.1148 -2.0181 O 0 0 0 0 0 0 3.3622 1.0491 -1.3691 O 0 0 0 0 0 0 2.4722 0.1579 -2.0404 C 0 0 0 0 0 0 1.0191 0.5978 -1.8334 C 0 0 0 0 0 0 0.1203 -0.0460 -2.3691 O 0 0 0 0 0 0 0.8254 1.6763 -1.0523 N 0 0 0 0 0 0 -0.3764 2.3277 -0.6629 C 0 0 0 0 0 0 -0.2849 3.2799 0.3728 C 0 0 0 0 0 0 -1.4275 3.9767 0.8094 C 0 0 0 0 0 0 -2.6867 3.7437 0.2149 C 0 0 0 0 0 0 -2.7749 2.7960 -0.8289 C 0 0 0 0 0 0 -1.6347 2.0954 -1.2663 C 0 0 0 0 0 0 -3.7792 4.4186 0.6424 N 0 0 0 0 0 0 -4.9371 4.7371 -0.1949 C 0 0 0 0 0 0 -6.1959 4.0063 0.3092 C 0 0 0 0 0 0 -6.4344 4.3542 1.6704 O 0 0 0 0 0 0 -5.3432 3.9829 2.5087 C 0 0 0 0 0 0 -4.0540 4.6968 2.0533 C 0 0 0 0 0 0 9.7264 5.4212 4.6548 H 0 0 0 0 0 0 10.6032 6.8892 2.8465 H 0 0 0 0 0 0 10.1365 6.3262 0.4540 H 0 0 0 0 0 0 8.3892 3.3991 4.0773 H 0 0 0 0 0 0 7.1340 0.5826 -0.0912 H 0 0 0 0 0 0 7.4054 1.4628 -1.5796 H 0 0 0 0 0 0 5.3350 2.8350 -1.1461 H 0 0 0 0 0 0 5.0700 1.9546 0.3463 H 0 0 0 0 0 0 2.5878 -0.8588 -1.6601 H 0 0 0 0 0 0 2.6849 0.1391 -3.1109 H 0 0 0 0 0 0 1.6824 2.0463 -0.6691 H 0 0 0 0 0 0 0.6629 3.4877 0.8467 H 0 0 0 0 0 0 -1.3213 4.7091 1.5951 H 0 0 0 0 0 0 -3.7209 2.5768 -1.2992 H 0 0 0 0 0 0 -1.7575 1.3864 -2.0703 H 0 0 0 0 0 0 -5.1059 5.8141 -0.1549 H 0 0 0 0 0 0 -4.7545 4.5058 -1.2441 H 0 0 0 0 0 0 -6.0849 2.9254 0.2089 H 0 0 0 0 0 0 -7.0619 4.2948 -0.2867 H 0 0 0 0 0 0 -5.2106 2.8998 2.4896 H 0 0 0 0 0 0 -5.5790 4.2548 3.5377 H 0 0 0 0 0 0 -3.2311 4.3773 2.6926 H 0 0 0 0 0 0 -4.1577 5.7740 2.1897 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03339203 > -11.1216 > 0.000100722 > 1 > ZINC03339203-1082 $$$$ ZINC03339416 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.8823 2.3545 -4.0017 C 0 0 0 0 0 0 0.0054 3.2507 -3.1117 C 0 0 0 0 0 0 0.4556 4.7155 -3.2016 C 0 0 0 0 0 0 -1.5027 3.1241 -3.4220 C 0 0 0 0 0 0 -1.9907 1.7501 -3.3973 N 0 0 0 0 0 0 -2.3217 0.9445 -4.4313 C 0 0 0 0 0 0 -2.7608 -0.2544 -4.0372 N 0 0 0 0 0 0 -2.7142 -0.2412 -2.6634 N 0 0 0 0 0 0 -2.2545 0.9656 -2.3335 C 0 0 0 0 0 0 -2.0236 1.5254 -0.6753 S 0 0 0 0 0 0 -2.4245 -0.0216 0.2138 C 0 0 0 0 0 0 -2.2900 0.0566 1.7352 C 0 0 0 0 0 0 -2.5058 -0.9516 2.4019 O 0 0 0 0 0 0 -1.9261 1.2462 2.2460 N 0 0 0 0 0 0 -1.7138 1.6381 3.5956 C 0 0 0 0 0 0 -1.0318 2.8532 3.8138 C 0 0 0 0 0 0 -0.7931 3.3203 5.1213 C 0 0 0 0 0 0 -1.2408 2.5803 6.2409 C 0 0 0 0 0 0 -1.9337 1.3693 6.0200 C 0 0 0 0 0 0 -2.1717 0.9012 4.7131 C 0 0 0 0 0 0 -1.0086 3.0414 7.6406 C 0 0 0 0 0 0 -1.4065 2.4325 8.6320 O 0 0 0 0 0 0 -0.2339 4.3392 7.8422 C 0 0 0 0 0 0 -2.2579 1.3250 -5.8350 C 0 0 0 0 0 0 -3.2903 2.1118 -6.3893 C 0 0 0 0 0 0 -3.2447 2.4872 -7.7466 C 0 0 0 0 0 0 -2.1674 2.0732 -8.5540 C 0 0 0 0 0 0 -1.1387 1.2830 -8.0041 C 0 0 0 0 0 0 -1.1823 0.9062 -6.6478 C 0 0 0 0 0 0 -0.1788 0.1554 -6.1346 F 0 0 0 0 0 0 1.9392 2.4787 -3.7639 H 0 0 0 0 0 0 0.6510 1.2975 -3.8662 H 0 0 0 0 0 0 0.7534 2.5924 -5.0579 H 0 0 0 0 0 0 0.1661 2.9309 -2.0812 H 0 0 0 0 0 0 -0.1252 5.3495 -2.5307 H 0 0 0 0 0 0 1.5047 4.8232 -2.9237 H 0 0 0 0 0 0 0.3398 5.1071 -4.2129 H 0 0 0 0 0 0 -1.7173 3.5568 -4.3993 H 0 0 0 0 0 0 -2.0849 3.7036 -2.7043 H 0 0 0 0 0 0 -3.4473 -0.3179 -0.0218 H 0 0 0 0 0 0 -1.7718 -0.8195 -0.1426 H 0 0 0 0 0 0 -1.7422 1.9446 1.5408 H 0 0 0 0 0 0 -0.6786 3.4381 2.9769 H 0 0 0 0 0 0 -0.2629 4.2528 5.2435 H 0 0 0 0 0 0 -2.2908 0.7876 6.8590 H 0 0 0 0 0 0 -2.7149 -0.0248 4.5970 H 0 0 0 0 0 0 -0.7646 5.1731 7.3842 H 0 0 0 0 0 0 -0.1223 4.5459 8.9064 H 0 0 0 0 0 0 0.7595 4.2605 7.4018 H 0 0 0 0 0 0 -4.1207 2.4207 -5.7709 H 0 0 0 0 0 0 -4.0383 3.0874 -8.1695 H 0 0 0 0 0 0 -2.1312 2.3569 -9.5962 H 0 0 0 0 0 0 -0.3122 0.9607 -8.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M END > ZINC03339416 > 11.2938 > 9.00201e-05 > 1 > ZINC03339416-1083 $$$$ ZINC03340495 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.3827 8.1924 -2.3048 C 0 0 0 0 0 0 5.2856 8.2430 -0.7726 C 0 0 0 0 0 0 5.1382 9.6269 -0.2873 N 0 0 0 0 0 0 6.4245 10.3139 -0.0719 C 0 0 0 0 0 0 6.7585 10.4736 1.4154 C 0 0 0 0 0 0 6.9380 9.4616 2.0892 O 0 0 0 0 0 0 6.8203 11.7374 1.8626 N 0 0 0 0 0 0 7.0841 12.1733 3.0985 C 0 0 0 0 0 0 7.3744 11.5188 4.0976 O 0 0 0 0 0 0 6.9740 13.5054 3.0362 O 0 0 0 0 0 0 7.2067 14.2675 4.2090 C 0 0 0 0 0 0 6.9538 15.7481 3.9116 C 0 0 0 0 0 0 3.9004 10.1417 -0.0441 C 0 0 0 0 0 0 2.8811 9.4687 -0.1950 O 0 0 0 0 0 0 3.7233 11.5361 0.4455 C 0 0 0 0 0 0 2.6987 12.0647 1.1837 C 0 0 0 0 0 0 2.9865 13.4463 1.3650 C 0 0 0 0 0 0 4.1637 13.6778 0.7143 C 0 0 0 0 0 0 4.6083 12.5283 0.1313 O 0 0 0 0 0 0 4.9855 14.8693 0.5605 C 0 0 0 0 0 0 4.6383 16.0724 1.0321 N 0 0 0 0 0 0 5.6464 16.9909 0.7659 C 0 0 0 0 0 0 5.6518 18.3572 1.1161 C 0 0 0 0 0 0 6.7440 19.1897 0.8017 C 0 0 0 0 0 0 7.8603 18.6615 0.1257 C 0 0 0 0 0 0 7.8849 17.3016 -0.2372 C 0 0 0 0 0 0 6.7886 16.4793 0.0825 C 0 0 0 0 0 0 6.5605 14.7650 -0.2421 S 0 0 0 0 0 0 5.4991 7.1646 -2.6496 H 0 0 0 0 0 0 4.4806 8.5932 -2.7690 H 0 0 0 0 0 0 6.2346 8.7635 -2.6741 H 0 0 0 0 0 0 6.1699 7.7821 -0.3290 H 0 0 0 0 0 0 4.4593 7.6118 -0.4387 H 0 0 0 0 0 0 7.2398 9.7391 -0.5126 H 0 0 0 0 0 0 6.4590 11.2626 -0.6051 H 0 0 0 0 0 0 6.6130 12.4613 1.1970 H 0 0 0 0 0 0 6.5482 13.9280 5.0101 H 0 0 0 0 0 0 8.2341 14.1194 4.5449 H 0 0 0 0 0 0 7.1482 16.3587 4.7932 H 0 0 0 0 0 0 7.5987 16.1056 3.1085 H 0 0 0 0 0 0 5.9184 15.9150 3.6145 H 0 0 0 0 0 0 1.8461 11.5089 1.5482 H 0 0 0 0 0 0 2.4129 14.1858 1.9051 H 0 0 0 0 0 0 4.7955 18.7603 1.6346 H 0 0 0 0 0 0 6.7242 20.2346 1.0793 H 0 0 0 0 0 0 8.6976 19.3036 -0.1157 H 0 0 0 0 0 0 8.7366 16.8879 -0.7572 H 0 0 0 0 0 0 1 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 13 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 M END > ZINC03340495 > -23.9004 > 6.19822e-05 > 1 > ZINC03340495-1084 $$$$ ZINC03341393 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.5956 -5.9013 -0.1442 C 0 0 0 0 0 0 8.1086 -5.7540 -0.0862 C 0 0 0 0 0 0 7.3535 -4.6198 -0.0462 C 0 0 0 0 0 0 5.9804 -4.9903 0.0077 C 0 0 0 0 0 0 5.9280 -6.3654 -0.0129 C 0 0 0 0 0 0 7.2409 -6.8399 -0.0588 N 0 0 0 0 0 0 7.6596 -8.2402 -0.0701 C 0 0 0 0 0 0 7.8081 -8.8051 -1.4959 C 0 0 1 0 0 0 8.4585 -8.1587 -2.0882 H 0 0 0 0 0 0 8.3297 -10.2400 -1.5459 C 0 0 0 0 0 0 7.8123 -10.7668 -2.8780 C 0 0 0 0 0 0 6.7702 -9.7329 -3.3128 C 0 0 0 0 0 0 6.5617 -8.9268 -2.1634 O 0 0 0 0 0 0 4.7408 -7.2894 0.0070 C 0 0 0 0 0 0 4.7840 -4.1079 0.0807 C 0 0 0 0 0 0 3.6334 -4.5311 0.2172 O 0 0 0 0 0 0 5.0589 -2.6060 -0.0165 C 0 0 0 0 0 0 3.8423 -1.8757 0.0368 O 0 0 0 0 0 0 3.8780 -0.5441 -0.0215 C 0 0 0 0 0 0 4.9214 0.1036 -0.1193 O 0 0 0 0 0 0 2.5247 0.0779 0.0447 C 0 0 0 0 0 0 1.3482 -0.7027 0.1540 C 0 0 0 0 0 0 0.0850 -0.0827 0.2096 C 0 0 0 0 0 0 -0.0153 1.3193 0.1639 C 0 0 0 0 0 0 1.1501 2.1140 0.0593 C 0 0 0 0 0 0 2.4112 1.4861 -0.0057 C 0 0 0 0 0 0 1.1054 3.5299 -0.0194 N 0 0 0 0 0 0 0.0693 4.3366 0.2515 C 0 0 0 0 0 0 0.1820 5.5503 0.1134 O 0 0 0 0 0 0 -1.2480 3.7556 0.7742 C 0 0 0 0 0 0 -1.6043 2.0691 0.2147 S 0 0 0 0 0 0 9.8989 -6.5221 -0.9869 H 0 0 0 0 0 0 10.0765 -4.9301 -0.2622 H 0 0 0 0 0 0 9.9797 -6.3502 0.7719 H 0 0 0 0 0 0 7.7568 -3.6174 -0.0497 H 0 0 0 0 0 0 8.6097 -8.3224 0.4564 H 0 0 0 0 0 0 6.9603 -8.8354 0.5155 H 0 0 0 0 0 0 9.4152 -10.2936 -1.4594 H 0 0 0 0 0 0 7.8978 -10.8242 -0.7322 H 0 0 0 0 0 0 7.3668 -11.7549 -2.7569 H 0 0 0 0 0 0 8.6078 -10.8461 -3.6197 H 0 0 0 0 0 0 5.8386 -10.1888 -3.6494 H 0 0 0 0 0 0 7.1570 -9.1116 -4.1222 H 0 0 0 0 0 0 3.9764 -6.9491 -0.6913 H 0 0 0 0 0 0 4.9812 -8.3094 -0.2833 H 0 0 0 0 0 0 4.2934 -7.3186 1.0003 H 0 0 0 0 0 0 5.5803 -2.3981 -0.9517 H 0 0 0 0 0 0 5.7104 -2.3092 0.8064 H 0 0 0 0 0 0 1.3983 -1.7825 0.1922 H 0 0 0 0 0 0 -0.8090 -0.6845 0.2859 H 0 0 0 0 0 0 3.3059 2.0870 -0.0932 H 0 0 0 0 0 0 1.9484 4.0040 -0.2995 H 0 0 0 0 0 0 -1.2063 3.7580 1.8632 H 0 0 0 0 0 0 -2.0736 4.4067 0.4861 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03341393 > 8_R_13_7_10_9 > 27.7679 > 5.7093e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03341393-1085 $$$$ ZINC03344262 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 -0.9572 -9.4375 -0.5095 C 0 0 0 0 0 0 -1.5752 -8.2257 -0.9188 O 0 0 0 0 0 0 -1.0088 -7.0377 -0.5167 C 0 0 0 0 0 0 0.1538 -6.9370 0.2872 C 0 0 0 0 0 0 0.6619 -5.6743 0.6505 C 0 0 0 0 0 0 0.0374 -4.4836 0.2286 C 0 0 0 0 0 0 -1.1306 -4.6008 -0.5788 C 0 0 0 0 0 0 -1.6453 -5.8578 -0.9452 C 0 0 0 0 0 0 -1.7365 -2.9951 -0.9794 S 0 0 0 0 0 0 -0.3898 -2.3108 -0.0641 C 0 0 0 0 0 0 0.4373 -3.1860 0.5225 N 0 0 0 0 0 0 -0.2542 -0.9064 0.0553 N 0 0 0 0 0 0 0.7753 -0.1795 0.5197 C 0 0 0 0 0 0 1.8850 -0.6180 0.8160 O 0 0 0 0 0 0 0.5162 1.2995 0.5405 C 0 0 0 0 0 0 -0.7497 1.8145 0.9072 C 0 0 0 0 0 0 -0.9701 3.2054 0.9299 C 0 0 0 0 0 0 0.0752 4.0926 0.5967 C 0 0 0 0 0 0 1.3473 3.5883 0.2473 C 0 0 0 0 0 0 1.5612 2.1956 0.2273 C 0 0 0 0 0 0 2.4081 4.4457 -0.0633 N 0 0 0 0 0 0 2.1918 5.7262 -0.0474 C 0 0 0 0 0 0 0.9396 6.3385 0.2294 N 0 0 0 0 0 0 -0.1281 5.5819 0.6028 C 0 0 0 0 0 0 -1.2280 6.0486 0.9121 O 0 0 0 0 0 0 0.7774 7.8008 0.0706 C 0 0 0 0 0 0 1.4100 8.5975 1.2255 C 0 0 0 0 0 0 2.9139 8.8330 1.0409 C 0 0 0 0 0 0 3.7344 7.5410 0.9354 C 0 0 0 0 0 0 3.3721 6.6699 -0.2835 C 0 0 0 0 0 0 0.0624 -9.5137 -0.8898 H 0 0 0 0 0 0 -0.9471 -9.5331 0.5770 H 0 0 0 0 0 0 -1.5206 -10.2809 -0.9085 H 0 0 0 0 0 0 0.6749 -7.8145 0.6388 H 0 0 0 0 0 0 1.5474 -5.5994 1.2624 H 0 0 0 0 0 0 -2.5316 -5.9218 -1.5578 H 0 0 0 0 0 0 -1.0355 -0.3629 -0.2698 H 0 0 0 0 0 0 -1.5566 1.1536 1.1896 H 0 0 0 0 0 0 -1.9396 3.5941 1.2101 H 0 0 0 0 0 0 2.5374 1.8059 -0.0294 H 0 0 0 0 0 0 1.1639 8.1324 -0.8932 H 0 0 0 0 0 0 -0.2788 8.0716 0.0195 H 0 0 0 0 0 0 0.9214 9.5712 1.2863 H 0 0 0 0 0 0 1.2100 8.1081 2.1803 H 0 0 0 0 0 0 3.0818 9.4455 0.1537 H 0 0 0 0 0 0 3.2846 9.4216 1.8815 H 0 0 0 0 0 0 4.7857 7.8204 0.8557 H 0 0 0 0 0 0 3.6551 6.9608 1.8566 H 0 0 0 0 0 0 4.2422 6.0557 -0.5213 H 0 0 0 0 0 0 3.2098 7.2720 -1.1770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 36 1 0 0 0 9 10 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 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 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 2 0 0 0 22 30 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 41 1 0 0 0 26 42 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03344262 > 10.6745 > 7.09902e-05 > 1 > ZINC03344262-1086 $$$$ ZINC03348060 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2479 2.2970 2.0435 C 0 0 0 0 0 0 -4.3406 3.6168 1.2144 C 0 0 0 0 0 0 -4.9892 3.2441 -0.1498 C 0 0 0 0 0 0 -5.8720 2.3931 -0.2216 O 0 0 0 0 0 0 -4.5976 3.8868 -1.2521 N 0 0 0 0 0 0 -3.6771 4.9487 -1.2504 C 0 0 0 0 0 0 -3.5726 5.7753 -2.3860 C 0 0 0 0 0 0 -2.6775 6.8604 -2.3840 C 0 0 0 0 0 0 -1.9017 7.1272 -1.2411 C 0 0 0 0 0 0 -2.0064 6.2997 -0.1065 C 0 0 0 0 0 0 -2.8774 5.1801 -0.1099 C 0 0 0 0 0 0 -3.0183 4.2944 1.0143 N 0 0 0 0 0 0 -1.9706 4.0670 1.8480 C 0 0 0 0 0 0 -2.0757 4.0940 3.0746 O 0 0 0 0 0 0 -0.5956 3.7709 1.2344 C 0 0 0 0 0 0 -0.7757 2.8668 0.1548 O 0 0 0 0 0 0 0.2789 2.3940 -0.5163 C 0 0 0 0 0 0 1.4515 2.6797 -0.2722 O 0 0 0 0 0 0 -0.1479 1.4560 -1.6754 C 0 0 0 0 0 0 -0.9885 0.2936 -1.0659 C 0 0 0 0 0 0 -0.6228 -0.9614 -1.8528 C 0 0 0 0 0 0 0.8748 -0.7903 -2.0740 C 0 0 0 0 0 0 1.0516 0.7094 -2.3410 C 0 0 0 0 0 0 -0.8712 2.2928 -2.7552 C 0 0 0 0 0 0 -0.1783 3.3690 -3.3646 C 0 0 0 0 0 0 -0.7832 4.1503 -4.3671 C 0 0 0 0 0 0 -2.0976 3.8684 -4.7786 C 0 0 0 0 0 0 -2.8019 2.8066 -4.1855 C 0 0 0 0 0 0 -2.1923 2.0176 -3.1921 C 0 0 0 0 0 0 -4.0768 2.5517 -4.5613 F 0 0 0 0 0 0 -5.2912 4.5874 1.9474 C 0 0 0 0 0 0 -3.9610 2.4707 3.0802 H 0 0 0 0 0 0 -5.2075 1.7809 2.0988 H 0 0 0 0 0 0 -3.5344 1.5971 1.6065 H 0 0 0 0 0 0 -5.0590 3.6417 -2.1147 H 0 0 0 0 0 0 -4.1795 5.5875 -3.2602 H 0 0 0 0 0 0 -2.5976 7.4964 -3.2537 H 0 0 0 0 0 0 -1.2298 7.9738 -1.2318 H 0 0 0 0 0 0 -1.4183 6.5507 0.7643 H 0 0 0 0 0 0 0.0403 3.3168 1.9967 H 0 0 0 0 0 0 -0.1020 4.6855 0.9070 H 0 0 0 0 0 0 -0.6728 0.1090 -0.0364 H 0 0 0 0 0 0 -2.0581 0.4781 -0.9894 H 0 0 0 0 0 0 -1.1484 -0.9742 -2.8089 H 0 0 0 0 0 0 -0.8675 -1.8811 -1.3200 H 0 0 0 0 0 0 1.2522 -1.4089 -2.8893 H 0 0 0 0 0 0 1.4162 -1.0703 -1.1688 H 0 0 0 0 0 0 1.0416 0.8630 -3.4209 H 0 0 0 0 0 0 2.0335 1.0464 -2.0077 H 0 0 0 0 0 0 0.8356 3.5987 -3.0659 H 0 0 0 0 0 0 -0.2384 4.9664 -4.8189 H 0 0 0 0 0 0 -2.5706 4.4666 -5.5430 H 0 0 0 0 0 0 -2.7745 1.2044 -2.7917 H 0 0 0 0 0 0 -5.4242 5.5159 1.3906 H 0 0 0 0 0 0 -6.2793 4.1467 2.0883 H 0 0 0 0 0 0 -4.9055 4.8483 2.9335 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 12 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 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03348060 > 50.0178 > 0.00014804 > 1 > ZINC03348060-1087 $$$$ ZINC03348195 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.9120 14.7680 2.8410 C 0 0 0 0 0 0 5.0364 13.7332 1.7372 C 0 0 0 0 0 0 6.2226 13.6689 0.9785 C 0 0 0 0 0 0 6.3607 12.7179 -0.0501 C 0 0 0 0 0 0 5.3164 11.8127 -0.3380 C 0 0 0 0 0 0 4.1294 11.8825 0.4257 C 0 0 0 0 0 0 3.9816 12.8331 1.4584 C 0 0 0 0 0 0 2.6888 12.8732 2.2533 C 0 0 0 0 0 0 5.4635 10.8254 -1.4188 C 0 0 0 0 0 0 6.4127 10.7915 -2.4159 C 0 0 0 0 0 0 6.2242 9.4348 -3.4944 S 0 0 0 0 0 0 4.8328 8.9408 -2.5411 C 0 0 0 0 0 0 4.5674 9.7492 -1.5168 N 0 0 0 0 0 0 4.0016 7.8225 -2.7379 N 0 0 0 0 0 0 4.0840 6.8727 -3.6814 C 0 0 0 0 0 0 4.9318 6.8504 -4.5703 O 0 0 0 0 0 0 3.0285 5.7655 -3.6256 C 0 0 0 0 0 0 2.3501 5.8015 -2.3726 O 0 0 0 0 0 0 1.3554 4.9320 -2.1321 C 0 0 0 0 0 0 0.9735 4.0979 -2.9530 O 0 0 0 0 0 0 0.7611 5.0933 -0.7759 C 0 0 0 0 0 0 1.2629 6.0322 0.1559 C 0 0 0 0 0 0 0.6718 6.1503 1.4264 C 0 0 0 0 0 0 -0.4204 5.3357 1.7773 C 0 0 0 0 0 0 -0.9417 4.3878 0.8657 C 0 0 0 0 0 0 -0.3356 4.2809 -0.4086 C 0 0 0 0 0 0 -1.9967 3.6012 1.2051 N 0 0 0 0 0 0 -2.4518 3.4357 2.5836 C 0 0 0 0 0 0 -2.7697 2.8437 0.2231 C 0 0 0 0 0 0 4.0732 15.4361 2.6450 H 0 0 0 0 0 0 4.7519 14.2818 3.8035 H 0 0 0 0 0 0 5.8127 15.3770 2.9202 H 0 0 0 0 0 0 7.0370 14.3491 1.1816 H 0 0 0 0 0 0 7.2818 12.6867 -0.6112 H 0 0 0 0 0 0 3.3207 11.1989 0.2129 H 0 0 0 0 0 0 2.2073 13.8457 2.1501 H 0 0 0 0 0 0 1.9854 12.1144 1.9095 H 0 0 0 0 0 0 2.8848 12.6921 3.3102 H 0 0 0 0 0 0 7.2151 11.4905 -2.5881 H 0 0 0 0 0 0 3.2550 7.7095 -2.0717 H 0 0 0 0 0 0 3.5173 4.7997 -3.7668 H 0 0 0 0 0 0 2.3274 5.9094 -4.4498 H 0 0 0 0 0 0 2.1029 6.6672 -0.0846 H 0 0 0 0 0 0 1.0552 6.8684 2.1365 H 0 0 0 0 0 0 -0.8546 5.4611 2.7572 H 0 0 0 0 0 0 -0.7019 3.5597 -1.1239 H 0 0 0 0 0 0 -3.0227 4.3080 2.9041 H 0 0 0 0 0 0 -3.0858 2.5562 2.7029 H 0 0 0 0 0 0 -1.6046 3.3103 3.2593 H 0 0 0 0 0 0 -2.9732 3.4493 -0.6612 H 0 0 0 0 0 0 -2.2224 1.9530 -0.0883 H 0 0 0 0 0 0 -3.7348 2.5246 0.6184 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 35 1 0 0 0 7 8 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 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 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03348195 > -31.5653 > 7.57833e-05 > 1 > ZINC03348195-1088 $$$$ ZINC03350051 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.7621 8.9835 4.2768 C 0 0 0 0 0 0 0.8473 7.8381 3.9852 C 0 0 0 0 0 0 -0.0713 7.2385 4.8249 C 0 0 0 0 0 0 -0.7287 6.1588 4.2172 N 0 0 0 0 0 0 -0.3437 5.9579 2.9595 C 0 0 0 0 0 0 0.8882 7.0841 2.4099 S 0 0 0 0 0 0 -0.9456 4.9060 2.2383 N 0 0 0 0 0 0 -0.6966 4.5239 0.9779 C 0 0 0 0 0 0 0.1304 5.0545 0.2421 O 0 0 0 0 0 0 -1.5166 3.3383 0.4522 C 0 0 1 0 0 0 -2.1585 2.9572 1.2474 H 0 0 0 0 0 0 -2.3742 3.7550 -0.7553 C 0 0 0 0 0 0 -1.7651 2.9999 -1.9215 C 0 0 0 0 0 0 -2.2317 3.0835 -3.0569 O 0 0 0 0 0 0 -0.7389 2.2293 -1.5253 N 0 0 0 0 0 0 -0.6187 2.1988 -0.0742 C 0 0 0 0 0 0 0.0450 1.3914 -2.3678 C 0 0 0 0 0 0 0.1538 0.0159 -2.0613 C 0 0 0 0 0 0 0.9152 -0.8388 -2.8785 C 0 0 0 0 0 0 1.5825 -0.3208 -4.0019 C 0 0 0 0 0 0 1.4966 1.0514 -4.3028 C 0 0 0 0 0 0 0.7334 1.9250 -3.4880 C 0 0 0 0 0 0 0.6666 3.2850 -3.7053 O 0 0 0 0 0 0 1.0684 3.7848 -4.9709 C 0 0 0 0 0 0 -0.4175 7.5807 6.2096 C 0 0 0 0 0 0 -0.6341 6.5617 7.1613 C 0 0 0 0 0 0 -0.9604 6.8791 8.4948 C 0 0 0 0 0 0 -1.0786 8.2314 8.9003 C 0 0 0 0 0 0 -0.8663 9.2454 7.9462 C 0 0 0 0 0 0 -0.5398 8.9264 6.6139 C 0 0 0 0 0 0 -1.3928 8.6346 10.1794 O 0 0 0 0 0 0 -1.6158 7.6334 11.1613 C 0 0 0 0 0 0 2.6474 8.9488 3.6413 H 0 0 0 0 0 0 1.2609 9.9349 4.0992 H 0 0 0 0 0 0 2.1003 8.9629 5.3132 H 0 0 0 0 0 0 -1.6478 4.3971 2.7477 H 0 0 0 0 0 0 -2.3529 4.8262 -0.9628 H 0 0 0 0 0 0 -3.4141 3.4532 -0.6335 H 0 0 0 0 0 0 -0.9618 1.2380 0.3093 H 0 0 0 0 0 0 0.4284 2.3149 0.2128 H 0 0 0 0 0 0 -0.3627 -0.3997 -1.2095 H 0 0 0 0 0 0 0.9848 -1.8915 -2.6455 H 0 0 0 0 0 0 2.1692 -0.9744 -4.6308 H 0 0 0 0 0 0 2.0408 1.4158 -5.1599 H 0 0 0 0 0 0 0.8030 4.8397 -5.0387 H 0 0 0 0 0 0 2.1479 3.7076 -5.1040 H 0 0 0 0 0 0 0.5628 3.2647 -5.7858 H 0 0 0 0 0 0 -0.5462 5.5266 6.8651 H 0 0 0 0 0 0 -1.1149 6.0655 9.1862 H 0 0 0 0 0 0 -0.9588 10.2801 8.2421 H 0 0 0 0 0 0 -0.3942 9.7222 5.8993 H 0 0 0 0 0 0 -1.8528 8.1094 12.1127 H 0 0 0 0 0 0 -2.4581 6.9938 10.8942 H 0 0 0 0 0 0 -0.7276 7.0186 11.3127 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 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 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03350051 > 10_S_8_16_12_11 > 4.21717 > 5.38574e-05 > 1 > 10_S_8_16_12_11 > 10_S_8_16_12_11 > ZINC03350051-1089 $$$$ ZINC03350113 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 7.4122 0.6398 -0.5892 C 0 0 0 0 0 0 7.6512 -0.2352 -1.8354 C 0 0 0 0 0 0 9.1680 -0.5047 -1.9373 C 0 0 0 0 0 0 7.2255 0.5417 -3.0973 C 0 0 0 0 0 0 6.8189 -1.5250 -1.7287 C 0 0 0 0 0 0 5.4116 -1.4334 -1.6276 C 0 0 0 0 0 0 4.6129 -2.5895 -1.5672 C 0 0 0 0 0 0 5.2040 -3.8686 -1.6177 C 0 0 0 0 0 0 6.6070 -3.9730 -1.6822 C 0 0 0 0 0 0 7.4067 -2.8143 -1.7420 C 0 0 0 0 0 0 4.3769 -5.0876 -1.5916 C 0 0 0 0 0 0 3.3821 -5.3326 -2.3750 N 0 0 0 0 0 0 3.1350 -4.4985 -3.4196 N 0 0 0 0 0 0 2.0572 -4.5647 -4.2132 C 0 0 0 0 0 0 1.1465 -5.3762 -4.0593 O 0 0 0 0 0 0 1.9827 -3.5604 -5.3651 C 0 0 0 0 0 0 2.1028 -2.1572 -4.9621 N 0 0 0 0 0 0 1.0081 -1.5363 -4.4669 C 0 0 0 0 0 0 0.9963 -1.0543 -3.1391 C 0 0 0 0 0 0 -0.1515 -0.4292 -2.6143 C 0 0 0 0 0 0 -1.3017 -0.2842 -3.4131 C 0 0 0 0 0 0 -1.3022 -0.7663 -4.7346 C 0 0 0 0 0 0 -0.1548 -1.3927 -5.2577 C 0 0 0 0 0 0 -2.4057 -0.6254 -5.5058 F 0 0 0 0 0 0 3.6911 -1.4578 -5.0474 S 0 0 0 0 0 0 4.6354 -2.5641 -4.8449 O 0 0 0 0 0 0 3.6977 -0.2801 -4.1721 O 0 0 0 0 0 0 3.7841 -0.9066 -6.7739 C 0 0 0 0 0 0 7.6819 0.1059 0.3228 H 0 0 0 0 0 0 8.0070 1.5530 -0.6230 H 0 0 0 0 0 0 6.3697 0.9427 -0.4928 H 0 0 0 0 0 0 9.4138 -1.0947 -2.8211 H 0 0 0 0 0 0 9.7310 0.4262 -2.0113 H 0 0 0 0 0 0 9.5430 -1.0336 -1.0603 H 0 0 0 0 0 0 6.1766 0.8375 -3.0647 H 0 0 0 0 0 0 7.8108 1.4529 -3.2230 H 0 0 0 0 0 0 7.3610 -0.0639 -3.9942 H 0 0 0 0 0 0 4.9257 -0.4689 -1.6171 H 0 0 0 0 0 0 3.5394 -2.4916 -1.4968 H 0 0 0 0 0 0 7.0777 -4.9452 -1.7107 H 0 0 0 0 0 0 8.4749 -2.9465 -1.8119 H 0 0 0 0 0 0 4.6334 -5.8410 -0.8461 H 0 0 0 0 0 0 3.8478 -3.8001 -3.6158 H 0 0 0 0 0 0 1.0484 -3.7282 -5.9003 H 0 0 0 0 0 0 2.7681 -3.8125 -6.0778 H 0 0 0 0 0 0 1.8707 -1.1605 -2.5137 H 0 0 0 0 0 0 -0.1487 -0.0626 -1.5983 H 0 0 0 0 0 0 -2.1852 0.1941 -3.0163 H 0 0 0 0 0 0 -0.1790 -1.7526 -6.2749 H 0 0 0 0 0 0 3.6742 -1.7615 -7.4358 H 0 0 0 0 0 0 2.9960 -0.1780 -6.9516 H 0 0 0 0 0 0 4.7555 -0.4411 -6.9282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03350113 > -53.057 > 0.000110427 > 1 > ZINC03350113-1090 $$$$ ZINC03351866 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.2067 9.9696 -11.6518 C 0 0 0 0 0 0 -0.3157 8.4485 -11.7637 C 0 0 0 0 0 0 0.2886 7.8803 -10.6129 O 0 0 0 0 0 0 0.0916 6.5390 -10.3736 C 0 0 0 0 0 0 -0.3141 5.6128 -11.3656 C 0 0 0 0 0 0 -0.4645 4.2487 -11.0480 C 0 0 0 0 0 0 -0.2015 3.7945 -9.7423 C 0 0 0 0 0 0 0.2039 4.7079 -8.7521 C 0 0 0 0 0 0 0.3332 6.0781 -9.0620 C 0 0 0 0 0 0 0.7183 6.9647 -8.0940 O 0 0 0 0 0 0 -0.5012 7.8409 -7.3161 S 0 0 0 0 0 0 -1.4220 8.3976 -8.3213 O 0 0 0 0 0 0 0.1470 8.7055 -6.3177 O 0 0 0 0 0 0 -1.3251 6.5027 -6.4503 C 0 0 0 0 0 0 -2.6161 6.0970 -6.8434 C 0 0 0 0 0 0 -3.2423 5.0256 -6.1765 C 0 0 0 0 0 0 -2.5786 4.3676 -5.1205 C 0 0 0 0 0 0 -1.2864 4.7816 -4.7159 C 0 0 0 0 0 0 -0.6597 5.8501 -5.3945 C 0 0 0 0 0 0 -0.5525 4.0718 -3.6169 C 0 0 0 0 0 0 0.6652 3.9119 -3.6811 O 0 0 0 0 0 0 -1.3124 3.6969 -2.5762 N 0 0 0 0 0 0 -0.7805 3.0305 -1.4627 N 0 0 0 0 0 0 -0.8797 3.8521 -0.2305 C 0 0 1 0 0 0 -1.9399 3.9994 -0.0177 H 0 0 0 0 0 0 -0.2672 3.1285 0.9831 C 0 0 0 0 0 0 -0.8900 1.7426 1.1774 C 0 0 0 0 0 0 -0.7396 0.9271 -0.1105 C 0 0 0 0 0 0 -1.3490 1.6676 -1.3154 C 0 0 2 0 0 0 -2.4174 1.7762 -1.1210 H 0 0 0 0 0 0 -1.1912 0.8023 -2.5798 C 0 0 0 0 0 0 -0.2363 5.2443 -0.3724 C 0 0 0 0 0 0 -0.6608 10.4603 -12.5124 H 0 0 0 0 0 0 -0.7128 10.3268 -10.7542 H 0 0 0 0 0 0 0.8357 10.2832 -11.5946 H 0 0 0 0 0 0 0.1910 8.1055 -12.6666 H 0 0 0 0 0 0 -1.3667 8.1613 -11.8286 H 0 0 0 0 0 0 -0.5021 5.9265 -12.3808 H 0 0 0 0 0 0 -0.7703 3.5482 -11.8118 H 0 0 0 0 0 0 -0.3048 2.7463 -9.5008 H 0 0 0 0 0 0 0.4123 4.3558 -7.7518 H 0 0 0 0 0 0 -3.1115 6.6029 -7.6605 H 0 0 0 0 0 0 -4.2274 4.7030 -6.4833 H 0 0 0 0 0 0 -3.0638 3.5311 -4.6377 H 0 0 0 0 0 0 0.3349 6.1719 -5.1144 H 0 0 0 0 0 0 -2.2945 3.9180 -2.5755 H 0 0 0 0 0 0 0.8106 3.0275 0.8441 H 0 0 0 0 0 0 -0.4073 3.7213 1.8878 H 0 0 0 0 0 0 -1.9450 1.8408 1.4359 H 0 0 0 0 0 0 -0.4089 1.2265 2.0089 H 0 0 0 0 0 0 -1.2154 -0.0460 0.0167 H 0 0 0 0 0 0 0.3180 0.7320 -0.2965 H 0 0 0 0 0 0 -1.5665 -0.2080 -2.4158 H 0 0 0 0 0 0 -1.7394 1.2103 -3.4284 H 0 0 0 0 0 0 -0.1425 0.7234 -2.8698 H 0 0 0 0 0 0 -0.7421 5.8568 -1.1185 H 0 0 0 0 0 0 -0.2745 5.7950 0.5676 H 0 0 0 0 0 0 0.8110 5.1624 -0.6666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 32 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC03351866 > 24_R_23_26_32_25 > 29_S_23_28_31_30 > 21.5702 > 4.43034e-05 > 1 > 24_R_23_26_32_25 > 29_S_23_28_31_30 > 24_R_23_26_32_25 > 29_S_23_28_31_30 > ZINC03351866-1091 $$$$ ZINC03354179 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7632 1.2644 0.7422 C 0 0 0 0 0 0 -0.6405 1.8697 0.8628 C 0 0 0 0 0 0 -0.6532 3.3396 0.6094 C 0 0 0 0 0 0 -0.7841 3.8557 -0.6173 N 0 0 0 0 0 0 -0.7415 5.2426 -0.6131 N 0 0 0 0 0 0 -0.5648 5.7346 0.6189 C 0 0 0 0 0 0 -0.4200 4.5277 1.8864 S 0 0 0 0 0 0 -0.4681 7.1137 0.9164 N 0 0 0 0 0 0 -0.6949 8.1691 0.1200 C 0 0 0 0 0 0 -1.0469 8.1191 -1.0562 O 0 0 0 0 0 0 -0.4855 9.4886 0.8049 C 0 0 0 0 0 0 0.7745 9.7649 1.3816 C 0 0 0 0 0 0 1.0199 10.9978 2.0135 C 0 0 0 0 0 0 2.2810 11.2687 2.5838 C 0 0 0 0 0 0 2.5192 12.5056 3.2139 C 0 0 0 0 0 0 1.4986 13.4741 3.2743 C 0 0 0 0 0 0 0.2387 13.2080 2.7035 C 0 0 0 0 0 0 -0.0047 11.9707 2.0709 C 0 0 0 0 0 0 -1.2624 11.7002 1.4962 C 0 0 0 0 0 0 -1.5203 10.4588 0.8589 C 0 0 0 0 0 0 -2.7471 10.1315 0.3159 O 0 0 0 0 0 0 -3.7531 11.1298 0.2128 C 0 0 0 0 0 0 -4.9821 10.5978 -0.4712 C 0 0 0 0 0 0 -6.3202 11.0646 -0.3347 C 0 0 0 0 0 0 -7.1627 10.3845 -1.0904 N 0 0 0 0 0 0 -6.3884 9.4402 -1.7700 O 0 0 0 0 0 0 -5.0933 9.5902 -1.3917 C 0 0 0 0 0 0 -4.1080 8.6701 -2.0273 C 0 0 0 0 0 0 -6.8420 12.1754 0.5272 C 0 0 0 0 0 0 0.7425 0.1902 0.9261 H 0 0 0 0 0 0 1.4502 1.7147 1.4591 H 0 0 0 0 0 0 1.1707 1.4241 -0.2569 H 0 0 0 0 0 0 -1.3159 1.3886 0.1542 H 0 0 0 0 0 0 -1.0464 1.6827 1.8571 H 0 0 0 0 0 0 -0.2400 7.3419 1.8681 H 0 0 0 0 0 0 1.5664 9.0323 1.3182 H 0 0 0 0 0 0 3.0714 10.5336 2.5396 H 0 0 0 0 0 0 3.4862 12.7125 3.6492 H 0 0 0 0 0 0 1.6830 14.4234 3.7564 H 0 0 0 0 0 0 -0.5361 13.9592 2.7527 H 0 0 0 0 0 0 -2.0214 12.4635 1.5627 H 0 0 0 0 0 0 -4.0089 11.4808 1.2134 H 0 0 0 0 0 0 -3.3585 11.9845 -0.3387 H 0 0 0 0 0 0 -3.7975 7.8953 -1.3268 H 0 0 0 0 0 0 -4.5331 8.1826 -2.9042 H 0 0 0 0 0 0 -3.2176 9.2137 -2.3421 H 0 0 0 0 0 0 -6.2227 13.0667 0.4332 H 0 0 0 0 0 0 -7.8602 12.4506 0.2502 H 0 0 0 0 0 0 -6.8520 11.8797 1.5758 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 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 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 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 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 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 29 49 1 0 0 0 M END > ZINC03354179 > -9.64568 > 6.19952e-05 > 1 > ZINC03354179-1092 $$$$ ZINC03354218 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.9019 -0.5718 -1.8667 C 0 0 0 0 0 0 0.6998 -0.5141 -1.2746 C 0 0 0 0 0 0 -0.0067 0.7788 -0.8993 C 0 0 0 0 0 0 -1.3071 0.9244 -1.5967 N 0 0 0 0 0 0 -1.3195 1.6033 -2.7836 C 0 0 0 0 0 0 -0.3076 2.0674 -3.3161 O 0 0 0 0 0 0 -2.6623 1.7707 -3.4016 C 0 0 0 0 0 0 -3.0284 2.4411 -4.6134 C 0 0 0 0 0 0 -4.3832 2.3898 -4.8304 C 0 0 0 0 0 0 -5.2192 1.5277 -3.5662 S 0 0 0 0 0 0 -3.7207 1.2240 -2.7320 C 0 0 0 0 0 0 -3.6950 0.5155 -1.5575 N 0 0 0 0 0 0 -2.5092 0.3712 -1.0345 C 0 0 0 0 0 0 -2.2493 -0.5943 0.5019 S 0 0 0 0 0 0 -3.9523 -1.1314 0.8795 C 0 0 0 0 0 0 -4.1548 -1.9888 2.1180 C 0 0 0 0 0 0 -3.0072 -2.1195 2.9048 N 0 0 0 0 0 0 -2.1540 -1.6668 2.6217 H 0 0 0 0 0 0 -2.9763 -2.8337 4.0375 C 0 0 0 0 0 0 -1.9580 -2.9405 4.7173 O 0 0 0 0 0 0 -4.2722 -3.4926 4.4148 C 0 0 0 0 0 0 -4.3881 -4.2753 5.5827 C 0 0 0 0 0 0 -5.6199 -4.8781 5.9041 C 0 0 0 0 0 0 -6.7326 -4.6983 5.0594 C 0 0 0 0 0 0 -6.6180 -3.9168 3.8927 C 0 0 0 0 0 0 -5.3901 -3.3087 3.5609 C 0 0 0 0 0 0 -5.3011 -2.5334 2.3912 N 0 0 0 0 0 0 -5.0980 2.9944 -5.9931 C 0 0 0 0 0 0 -4.2194 4.0258 -6.7229 C 0 0 0 0 0 0 -2.7773 3.5117 -6.9037 C 0 0 0 0 0 0 -2.1014 3.1582 -5.5612 C 0 0 0 0 0 0 2.3607 -1.5197 -2.1082 H 0 0 0 0 0 0 2.4456 0.3266 -2.1232 H 0 0 0 0 0 0 0.1899 -1.4372 -1.0377 H 0 0 0 0 0 0 -0.0954 0.8538 0.1834 H 0 0 0 0 0 0 0.6552 1.6149 -1.1348 H 0 0 0 0 0 0 -4.5826 -0.2461 0.9724 H 0 0 0 0 0 0 -4.3285 -1.6871 0.0195 H 0 0 0 0 0 0 -3.5328 -4.4121 6.2297 H 0 0 0 0 0 0 -5.7104 -5.4780 6.7983 H 0 0 0 0 0 0 -7.6772 -5.1607 5.3060 H 0 0 0 0 0 0 -7.4777 -3.7851 3.2514 H 0 0 0 0 0 0 -5.3766 2.1991 -6.6853 H 0 0 0 0 0 0 -6.0286 3.4591 -5.6655 H 0 0 0 0 0 0 -4.6634 4.2872 -7.6839 H 0 0 0 0 0 0 -4.1880 4.9453 -6.1369 H 0 0 0 0 0 0 -2.8111 2.6154 -7.5245 H 0 0 0 0 0 0 -2.1716 4.2368 -7.4481 H 0 0 0 0 0 0 -1.2100 2.5609 -5.7563 H 0 0 0 0 0 0 -1.7490 4.0748 -5.0871 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 35 1 0 0 0 3 36 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 11 2 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 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 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 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03354218 > -3.82263 > 0.000179572 > 1 > ZINC03354218-1093 $$$$ ZINC03354218 3D Structure written by MMmdl. 50 54 0 0 1 0 999 V2000 1.5992 1.1285 -0.2827 C 0 0 0 0 0 0 0.3428 0.6799 -0.1441 C 0 0 0 0 0 0 -0.8858 1.5750 -0.1105 C 0 0 0 0 0 0 -1.8212 1.2762 -1.2217 N 0 0 0 0 0 0 -1.6917 2.0010 -2.3738 C 0 0 0 0 0 0 -0.8285 2.8668 -2.5434 O 0 0 0 0 0 0 -2.6911 1.6915 -3.4311 C 0 0 0 0 0 0 -2.8494 2.2725 -4.7310 C 0 0 0 0 0 0 -3.9114 1.7222 -5.4051 C 0 0 0 0 0 0 -4.7220 0.4967 -4.4661 S 0 0 0 0 0 0 -3.6106 0.7224 -3.1442 C 0 0 0 0 0 0 -3.7153 -0.0213 -1.9961 N 0 0 0 0 0 0 -2.8253 0.2558 -1.0839 C 0 0 0 0 0 0 -2.7577 -0.6581 0.5042 S 0 0 0 0 0 0 -4.0765 -1.8881 0.2701 C 0 0 0 0 0 0 -4.2782 -2.8292 1.4393 C 0 0 0 0 0 0 -4.3742 -4.1102 1.2468 N 0 0 0 0 0 0 -4.2358 -1.1977 2.7512 H 0 0 0 0 0 0 -4.5617 -4.9297 2.3680 C 0 0 0 0 0 0 -4.6641 -6.1532 2.2886 O 0 0 0 0 0 0 -4.6410 -4.2751 3.7364 C 0 0 0 0 0 0 -4.8263 -5.0293 4.9156 C 0 0 0 0 0 0 -4.8916 -4.3793 6.1647 C 0 0 0 0 0 0 -4.7720 -2.9770 6.2413 C 0 0 0 0 0 0 -4.5870 -2.2161 5.0702 C 0 0 0 0 0 0 -4.5229 -2.8684 3.8224 C 0 0 0 0 0 0 -4.3478 -2.1974 2.6736 N 0 0 0 0 0 0 -4.3581 2.1034 -6.7774 C 0 0 0 0 0 0 -3.7603 3.4532 -7.2121 C 0 0 0 0 0 0 -2.2659 3.5526 -6.8465 C 0 0 0 0 0 0 -2.0123 3.3713 -5.3342 C 0 0 0 0 0 0 2.4369 0.4462 -0.2962 H 0 0 0 0 0 0 1.8111 2.1831 -0.3887 H 0 0 0 0 0 0 0.1755 -0.3834 -0.0436 H 0 0 0 0 0 0 -1.3594 1.5195 0.8684 H 0 0 0 0 0 0 -0.5559 2.6153 -0.1487 H 0 0 0 0 0 0 -5.0165 -1.3729 0.0690 H 0 0 0 0 0 0 -3.8467 -2.4711 -0.6237 H 0 0 0 0 0 0 -4.9182 -6.1050 4.8662 H 0 0 0 0 0 0 -5.0335 -4.9592 7.0656 H 0 0 0 0 0 0 -4.8226 -2.4851 7.2019 H 0 0 0 0 0 0 -4.4970 -1.1423 5.1446 H 0 0 0 0 0 0 -4.0471 1.3257 -7.4757 H 0 0 0 0 0 0 -5.4470 2.1427 -6.8237 H 0 0 0 0 0 0 -3.9111 3.6059 -8.2812 H 0 0 0 0 0 0 -4.2946 4.2588 -6.7067 H 0 0 0 0 0 0 -1.7311 2.7702 -7.3865 H 0 0 0 0 0 0 -1.8449 4.4995 -7.1857 H 0 0 0 0 0 0 -0.9508 3.1830 -5.1699 H 0 0 0 0 0 0 -2.2328 4.3077 -4.8207 H 0 0 0 0 0 0 1 2 2 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 3 4 1 0 0 0 3 35 1 0 0 0 3 36 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 11 2 0 0 0 7 8 1 0 0 0 8 31 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 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 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 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 30 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03354218 > 8.65627 > 9.44125e-05 > 1 > ZINC03354218-1094 $$$$ ZINC03354537 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.4353 10.4689 -1.4962 C 0 0 0 0 0 0 0.9104 9.7950 -0.2230 C 0 0 0 0 0 0 1.2828 8.3230 -0.1600 C 0 0 0 0 0 0 2.4234 7.8343 0.5288 C 0 0 0 0 0 0 2.7051 6.5132 0.5756 N 0 0 0 0 0 0 1.8726 5.6719 -0.0814 C 0 0 0 0 0 0 2.1245 4.2871 -0.0687 C 0 0 0 0 0 0 1.2768 3.3773 -0.7335 C 0 0 0 0 0 0 0.1647 3.8734 -1.4505 C 0 0 0 0 0 0 -0.1014 5.2570 -1.4691 C 0 0 0 0 0 0 0.7346 6.1672 -0.7919 C 0 0 0 0 0 0 0.4504 7.4902 -0.8242 N 0 0 0 0 0 0 1.5953 1.9105 -0.7018 C 0 0 0 0 0 0 2.7622 1.5259 -0.6695 O 0 0 0 0 0 0 0.5204 1.1111 -0.6102 N 0 0 0 0 0 0 0.4675 -0.3074 -0.5816 C 0 0 0 0 0 0 -0.6783 -0.9070 -0.0130 C 0 0 0 0 0 0 -0.7995 -2.3101 0.0339 C 0 0 0 0 0 0 0.2236 -3.1184 -0.4967 C 0 0 0 0 0 0 1.3585 -2.5336 -1.0887 C 0 0 0 0 0 0 1.4815 -1.1307 -1.1320 C 0 0 0 0 0 0 0.0733 -4.9043 -0.4272 S 0 0 0 0 0 0 -1.3440 -5.2464 -0.2384 O 0 0 0 0 0 0 0.8566 -5.4840 -1.5278 O 0 0 0 0 0 0 0.8884 -5.3045 1.0411 N 0 0 0 0 0 0 2.3503 -5.2585 1.1287 C 0 0 0 0 0 0 2.6445 -4.6816 2.5154 C 0 0 0 0 0 0 1.4263 -5.0879 3.3406 C 0 0 0 0 0 0 0.2734 -5.0158 2.3379 C 0 0 0 0 0 0 3.4019 8.7302 1.2698 C 0 0 0 0 0 0 3.0755 8.8294 2.7646 C 0 0 0 0 0 0 2.5227 10.4160 -1.5513 H 0 0 0 0 0 0 1.0328 9.9837 -2.3862 H 0 0 0 0 0 0 1.1474 11.5196 -1.5298 H 0 0 0 0 0 0 -0.1769 9.8782 -0.1939 H 0 0 0 0 0 0 1.2646 10.3191 0.6639 H 0 0 0 0 0 0 2.9921 3.9184 0.4592 H 0 0 0 0 0 0 -0.4791 3.2055 -2.0063 H 0 0 0 0 0 0 -0.9485 5.6424 -2.0159 H 0 0 0 0 0 0 -0.3510 1.5996 -0.4864 H 0 0 0 0 0 0 -1.4709 -0.2995 0.3999 H 0 0 0 0 0 0 -1.6713 -2.7745 0.4720 H 0 0 0 0 0 0 2.1266 -3.1654 -1.5105 H 0 0 0 0 0 0 2.3585 -0.7064 -1.5995 H 0 0 0 0 0 0 2.7381 -6.2729 1.0264 H 0 0 0 0 0 0 2.7819 -4.6540 0.3305 H 0 0 0 0 0 0 2.7062 -3.5939 2.4568 H 0 0 0 0 0 0 3.5824 -5.0484 2.9339 H 0 0 0 0 0 0 1.2703 -4.4508 4.2118 H 0 0 0 0 0 0 1.5438 -6.1141 3.6920 H 0 0 0 0 0 0 -0.1600 -4.0154 2.3206 H 0 0 0 0 0 0 -0.5245 -5.7282 2.5530 H 0 0 0 0 0 0 4.4057 8.3210 1.1471 H 0 0 0 0 0 0 3.4357 9.7201 0.8163 H 0 0 0 0 0 0 3.1025 7.8449 3.2333 H 0 0 0 0 0 0 3.7956 9.4643 3.2805 H 0 0 0 0 0 0 2.0818 9.2478 2.9250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 12 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 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 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 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03354537 > 28.3065 > 0.000101439 > 1 > ZINC03354537-1095 $$$$ ZINC03355599 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.7865 -3.4266 -2.4821 C 0 0 0 0 0 0 -0.5946 -4.1795 -1.8739 C 0 0 0 0 0 0 -0.3677 -3.9085 -0.3650 C 0 0 1 0 0 0 -1.2190 -4.3565 0.1350 H 0 0 0 0 0 0 0.7820 -4.7717 0.2039 C 0 0 0 0 0 0 -0.2101 -2.4511 -0.0419 N 0 0 0 0 0 0 0.9198 -1.7976 -0.4496 C 0 0 0 0 0 0 1.7577 -2.2723 -1.2207 O 0 0 0 0 0 0 1.1618 -0.4381 0.1363 C 0 0 0 0 0 0 2.3563 0.2729 -0.1140 C 0 0 0 0 0 0 2.5572 1.5401 0.4670 C 0 0 0 0 0 0 1.5655 2.0961 1.2977 C 0 0 0 0 0 0 0.3738 1.3874 1.5449 C 0 0 0 0 0 0 0.1691 0.1187 0.9650 C 0 0 0 0 0 0 -1.0270 -0.5572 1.2027 N 0 0 0 0 0 0 -1.2131 -1.7440 0.7045 C 0 0 0 0 0 0 -2.8304 -2.5918 0.8604 S 0 0 0 0 0 0 -3.7763 -1.4039 1.8536 C 0 0 0 0 0 0 -5.2023 -1.8786 2.0916 C 0 0 0 0 0 0 -5.4649 -2.4388 3.1525 O 0 0 0 0 0 0 -6.0623 -1.6475 1.0864 N 0 0 0 0 0 0 -7.3645 -1.9552 0.9987 C 0 0 0 0 0 0 -8.0407 -2.4796 1.8824 O 0 0 0 0 0 0 -7.9725 -1.5311 -0.2907 C 0 0 0 0 0 0 -7.3883 -1.3853 -1.5228 C 0 0 0 0 0 0 -8.3935 -0.9785 -2.4414 C 0 0 0 0 0 0 -9.5701 -0.9005 -1.7540 C 0 0 0 0 0 0 -9.3321 -1.2446 -0.4330 N 0 0 0 0 0 0 -10.3613 -1.2794 0.5950 C 0 0 0 0 0 0 -1.6536 -2.3462 -2.4240 H 0 0 0 0 0 0 -1.9011 -3.6819 -3.5360 H 0 0 0 0 0 0 -2.7186 -3.6862 -1.9804 H 0 0 0 0 0 0 0.3032 -3.9435 -2.4464 H 0 0 0 0 0 0 -0.7514 -5.2491 -2.0207 H 0 0 0 0 0 0 0.5531 -5.8336 0.1072 H 0 0 0 0 0 0 1.7289 -4.6099 -0.3115 H 0 0 0 0 0 0 0.9414 -4.5717 1.2641 H 0 0 0 0 0 0 3.1202 -0.1551 -0.7483 H 0 0 0 0 0 0 3.4720 2.0831 0.2766 H 0 0 0 0 0 0 1.7178 3.0676 1.7451 H 0 0 0 0 0 0 -0.3843 1.8224 2.1805 H 0 0 0 0 0 0 -3.2795 -1.2720 2.8160 H 0 0 0 0 0 0 -3.7838 -0.4294 1.3645 H 0 0 0 0 0 0 -5.7057 -1.1768 0.2761 H 0 0 0 0 0 0 -6.3484 -1.5619 -1.7545 H 0 0 0 0 0 0 -8.2727 -0.7755 -3.4964 H 0 0 0 0 0 0 -10.5631 -0.6356 -2.0911 H 0 0 0 0 0 0 -10.0533 -0.6834 1.4547 H 0 0 0 0 0 0 -11.2982 -0.8757 0.2109 H 0 0 0 0 0 0 -10.5296 -2.3085 0.9145 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 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 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03355599 > 3_R_6_2_5_4 > 0.566069 > 0.000113135 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03355599-1096 $$$$ ZINC03359082 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.2952 -4.8414 0.0385 C 0 0 0 0 0 0 -3.5721 -3.7233 -0.7750 C 0 0 0 0 0 0 -4.8546 -3.5533 -1.3551 C 0 0 0 0 0 0 -5.8519 -4.5244 -1.1076 C 0 0 0 0 0 0 -5.5686 -5.6427 -0.3008 C 0 0 0 0 0 0 -4.2954 -5.8034 0.2780 C 0 0 0 0 0 0 -6.8416 -6.8708 -0.0035 S 0 0 0 0 0 0 -6.4613 -7.6629 1.1753 O 0 0 0 0 0 0 -8.1544 -6.2150 -0.0881 O 0 0 0 0 0 0 -6.7048 -7.9109 -1.3746 N 0 0 0 0 0 0 -7.2017 -7.4982 -2.6898 C 0 0 0 0 0 0 -6.1595 -8.0143 -3.6845 C 0 0 0 0 0 0 -5.5586 -9.2277 -2.9795 C 0 0 0 0 0 0 -5.5711 -8.8280 -1.5029 C 0 0 0 0 0 0 -5.1827 -2.3875 -2.2216 C 0 0 0 0 0 0 -6.2332 -2.2838 -2.8534 O 0 0 0 0 0 0 -4.2154 -1.4583 -2.2312 O 0 0 0 0 0 0 -4.3669 -0.2939 -3.0378 C 0 0 0 0 0 0 -3.1698 0.6341 -2.8260 C 0 0 0 0 0 0 -2.8076 1.3633 -3.7458 O 0 0 0 0 0 0 -2.5903 0.5785 -1.6128 N 0 0 0 0 0 0 -1.4753 1.2892 -1.0916 C 0 0 0 0 0 0 -0.9065 2.4368 -1.7118 C 0 0 0 0 0 0 0.1950 3.1020 -1.1301 C 0 0 0 0 0 0 0.7124 2.6079 0.0780 C 0 0 0 0 0 0 0.1589 1.4942 0.6936 C 0 0 0 0 0 0 -0.9368 0.8186 0.1303 C 0 0 0 0 0 0 0.8758 1.1558 1.9720 C 0 0 0 0 0 0 1.8381 2.3498 2.1822 C 0 0 0 0 0 0 1.8705 3.1590 0.8632 C 0 0 0 0 0 0 -2.3154 -4.9625 0.4785 H 0 0 0 0 0 0 -2.7845 -3.0042 -0.9506 H 0 0 0 0 0 0 -6.8428 -4.4198 -1.5278 H 0 0 0 0 0 0 -4.0970 -6.6635 0.9017 H 0 0 0 0 0 0 -8.1759 -7.9602 -2.8551 H 0 0 0 0 0 0 -7.3313 -6.4174 -2.7508 H 0 0 0 0 0 0 -5.3899 -7.2566 -3.8386 H 0 0 0 0 0 0 -6.5897 -8.2580 -4.6565 H 0 0 0 0 0 0 -4.5614 -9.4802 -3.3413 H 0 0 0 0 0 0 -6.2002 -10.0973 -3.1298 H 0 0 0 0 0 0 -4.6506 -8.3079 -1.2362 H 0 0 0 0 0 0 -5.6869 -9.6800 -0.8312 H 0 0 0 0 0 0 -5.2785 0.2464 -2.7762 H 0 0 0 0 0 0 -4.4310 -0.5678 -4.0927 H 0 0 0 0 0 0 -2.9919 -0.1180 -1.0053 H 0 0 0 0 0 0 -1.3003 2.8341 -2.6346 H 0 0 0 0 0 0 0.6251 3.9716 -1.6050 H 0 0 0 0 0 0 -1.3488 -0.0452 0.6306 H 0 0 0 0 0 0 0.1786 1.0372 2.8022 H 0 0 0 0 0 0 1.4255 0.2232 1.8407 H 0 0 0 0 0 0 1.4227 2.9886 2.9626 H 0 0 0 0 0 0 2.8295 2.0433 2.5168 H 0 0 0 0 0 0 2.7949 2.9830 0.3120 H 0 0 0 0 0 0 1.7634 4.2309 1.0329 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 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 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03359082 > 8.3886 > 6.12187e-05 > 1 > ZINC03359082-1097 $$$$ ZINC03359177 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.8382 2.4926 0.4292 C 0 0 0 0 0 0 -3.3508 2.5623 0.2891 C 0 0 0 0 0 0 -2.4357 1.5550 0.2147 C 0 0 0 0 0 0 -1.1377 2.1271 0.0924 C 0 0 0 0 0 0 -1.2925 3.4959 0.1157 C 0 0 0 0 0 0 -2.6602 3.7646 0.2098 N 0 0 0 0 0 0 -3.2887 5.0859 0.2262 C 0 0 0 0 0 0 -3.7116 5.5233 1.6232 C 0 0 0 0 0 0 -2.8748 5.2843 2.7478 C 0 0 0 0 0 0 -3.2658 5.6918 4.0436 C 0 0 0 0 0 0 -4.5026 6.3402 4.1799 C 0 0 0 0 0 0 -5.3179 6.5774 3.0934 C 0 0 0 0 0 0 -4.9533 6.1830 1.7966 C 0 0 0 0 0 0 -6.4450 7.2137 3.5005 O 0 0 0 0 0 0 -6.3150 7.3719 4.8905 C 0 0 0 0 0 0 -5.0916 6.8197 5.3042 O 0 0 0 0 0 0 -0.2784 4.6060 0.0534 C 0 0 0 0 0 0 0.1678 1.4238 -0.0452 C 0 0 0 0 0 0 1.2356 2.0073 -0.2455 O 0 0 0 0 0 0 0.1169 -0.1014 0.0678 C 0 0 0 0 0 0 1.4195 -0.6521 -0.0550 O 0 0 0 0 0 0 1.5756 -1.9760 0.0221 C 0 0 0 0 0 0 0.6392 -2.7574 0.1994 O 0 0 0 0 0 0 2.9962 -2.4043 -0.1272 C 0 0 0 0 0 0 4.0413 -1.4706 -0.3308 C 0 0 0 0 0 0 5.3737 -1.9075 -0.4696 C 0 0 0 0 0 0 5.6843 -3.2813 -0.4093 C 0 0 0 0 0 0 4.6473 -4.2151 -0.2039 C 0 0 0 0 0 0 3.3145 -3.7799 -0.0653 C 0 0 0 0 0 0 7.1272 -3.7368 -0.5484 C 0 0 0 0 0 0 7.2608 -5.0132 -1.1419 O 0 0 0 0 0 0 -5.1738 3.0293 1.3170 H 0 0 0 0 0 0 -5.3358 2.9209 -0.4407 H 0 0 0 0 0 0 -5.1709 1.4590 0.5251 H 0 0 0 0 0 0 -2.6835 0.5034 0.2405 H 0 0 0 0 0 0 -2.6229 5.8308 -0.2064 H 0 0 0 0 0 0 -4.1570 5.0578 -0.4325 H 0 0 0 0 0 0 -1.9299 4.7755 2.6212 H 0 0 0 0 0 0 -2.6375 5.5093 4.9027 H 0 0 0 0 0 0 -5.6103 6.3817 0.9631 H 0 0 0 0 0 0 -6.3408 8.4328 5.1422 H 0 0 0 0 0 0 -7.1357 6.8613 5.3955 H 0 0 0 0 0 0 -0.0924 4.9030 -0.9787 H 0 0 0 0 0 0 -0.5937 5.4852 0.6132 H 0 0 0 0 0 0 0.6732 4.3074 0.4909 H 0 0 0 0 0 0 -0.3158 -0.3734 1.0313 H 0 0 0 0 0 0 -0.5306 -0.4959 -0.7162 H 0 0 0 0 0 0 3.8343 -0.4107 -0.3837 H 0 0 0 0 0 0 6.1574 -1.1802 -0.6236 H 0 0 0 0 0 0 4.8736 -5.2708 -0.1562 H 0 0 0 0 0 0 2.5339 -4.5119 0.0880 H 0 0 0 0 0 0 7.6821 -3.0144 -1.1486 H 0 0 0 0 0 0 7.5855 -3.7526 0.4412 H 0 0 0 0 0 0 8.1799 -5.2198 -1.2129 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 36 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 16 1 0 0 0 11 12 2 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 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03359177 > 33.4988 > 0.000112413 > 1 > ZINC03359177-1098 $$$$ ZINC03359475 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7633 -1.7600 13.2254 C 0 0 0 0 0 0 -3.0911 -1.2787 11.8110 C 0 0 0 0 0 0 -1.8923 -0.8136 11.2088 O 0 0 0 0 0 0 -1.9475 -0.3459 9.9142 C 0 0 0 0 0 0 -0.7352 0.0790 9.3383 C 0 0 0 0 0 0 -0.6916 0.5723 8.0206 C 0 0 0 0 0 0 -1.8739 0.6437 7.2470 C 0 0 0 0 0 0 -3.0923 0.2294 7.8243 C 0 0 0 0 0 0 -3.1321 -0.2646 9.1426 C 0 0 0 0 0 0 -1.9174 1.1484 5.9191 N 0 0 0 0 0 0 -0.9149 1.3190 5.0406 C 0 0 0 0 0 0 0.2454 0.9552 5.2109 O 0 0 0 0 0 0 -1.3305 1.9170 3.7281 C 0 0 0 0 0 0 -2.2919 2.9520 3.6617 C 0 0 0 0 0 0 -2.6531 3.5207 2.4220 C 0 0 0 0 0 0 -2.0439 3.0852 1.2161 C 0 0 0 0 0 0 -1.0997 2.0387 1.3038 C 0 0 0 0 0 0 -0.7299 1.4667 2.5344 C 0 0 0 0 0 0 -0.3897 1.4094 -0.2093 S 0 0 0 0 0 0 -0.3172 -0.0538 -0.0776 O 0 0 0 0 0 0 0.8466 2.1698 -0.4474 O 0 0 0 0 0 0 -1.5065 1.7983 -1.3853 N 0 0 0 0 0 0 -2.2597 2.8289 -1.1906 C 0 0 0 0 0 0 -2.3610 3.5906 -0.0096 N 0 0 0 0 0 0 -2.8259 4.9860 -0.1245 C 0 0 0 0 0 0 -1.8930 5.8973 -0.9505 C 0 0 0 0 0 0 -1.5218 5.3799 -2.3525 C 0 0 0 0 0 0 -2.6456 4.5968 -3.0629 C 0 0 0 0 0 0 -3.1256 3.2980 -2.3625 C 0 0 0 0 0 0 -2.3470 -0.9507 13.8256 H 0 0 0 0 0 0 -3.6562 -2.1283 13.7305 H 0 0 0 0 0 0 -2.0327 -2.5689 13.2018 H 0 0 0 0 0 0 -3.8295 -0.4768 11.8585 H 0 0 0 0 0 0 -3.5141 -2.1016 11.2325 H 0 0 0 0 0 0 0.1752 0.0260 9.9171 H 0 0 0 0 0 0 0.2622 0.8943 7.6300 H 0 0 0 0 0 0 -4.0119 0.2780 7.2601 H 0 0 0 0 0 0 -4.0858 -0.5755 9.5398 H 0 0 0 0 0 0 -2.8303 1.3740 5.5621 H 0 0 0 0 0 0 -2.7549 3.3281 4.5633 H 0 0 0 0 0 0 -3.4167 4.2832 2.4266 H 0 0 0 0 0 0 0.0082 0.6758 2.5496 H 0 0 0 0 0 0 -2.9134 5.4681 0.8457 H 0 0 0 0 0 0 -3.8366 5.0096 -0.5321 H 0 0 0 0 0 0 -0.9745 6.0844 -0.3919 H 0 0 0 0 0 0 -2.3779 6.8689 -1.0528 H 0 0 0 0 0 0 -0.6312 4.7515 -2.2844 H 0 0 0 0 0 0 -1.2185 6.2241 -2.9733 H 0 0 0 0 0 0 -2.2835 4.3302 -4.0569 H 0 0 0 0 0 0 -3.4997 5.2529 -3.2341 H 0 0 0 0 0 0 -3.1818 2.4997 -3.1049 H 0 0 0 0 0 0 -4.1530 3.4149 -2.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03359475 > 28.9216 > 7.41394e-05 > 1 > ZINC03359475-1099 $$$$ ZINC03361071 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 8.9175 11.0863 0.9808 C 0 0 0 0 0 0 8.8860 11.5554 -0.3455 C 0 0 0 0 0 0 7.7803 11.2669 -1.1673 C 0 0 0 0 0 0 6.6964 10.5138 -0.6679 C 0 0 0 0 0 0 6.7297 10.0355 0.6658 C 0 0 0 0 0 0 7.8466 10.3246 1.4858 C 0 0 0 0 0 0 5.6396 9.2263 1.0770 N 0 0 0 0 0 0 5.2527 8.8198 2.2941 C 0 0 0 0 0 0 5.8238 9.1083 3.3436 O 0 0 0 0 0 0 3.9923 7.9516 2.3391 C 0 0 0 0 0 0 3.5472 7.6719 1.0109 O 0 0 0 0 0 0 2.4491 6.8567 0.8486 C 0 0 0 0 0 0 1.6656 6.3545 1.9183 C 0 0 0 0 0 0 0.5547 5.5278 1.6609 C 0 0 0 0 0 0 0.2192 5.1970 0.3338 C 0 0 0 0 0 0 0.9898 5.6891 -0.7436 C 0 0 0 0 0 0 2.0979 6.5159 -0.4741 C 0 0 0 0 0 0 0.6848 5.3785 -2.0588 O 0 0 0 0 0 0 -0.3771 4.5772 -2.4224 C 0 0 0 0 0 0 -0.6267 4.3124 -3.5965 O 0 0 0 0 0 0 -1.1862 4.0632 -1.2920 C 0 0 0 0 0 0 -0.9108 4.3488 -0.0260 C 0 0 0 0 0 0 -1.8777 3.7086 0.9353 C 0 0 0 0 0 0 -2.8523 2.9360 0.0069 C 0 0 0 0 0 0 -2.3892 3.1753 -1.4543 C 0 0 0 0 0 0 5.6279 10.2593 -1.4576 N 0 0 0 0 0 0 5.7736 9.7407 -2.8160 C 0 0 0 0 0 0 4.5266 8.9408 -3.2387 C 0 0 0 0 0 0 3.3608 9.7463 -3.0952 O 0 0 0 0 0 0 3.1654 10.1602 -1.7468 C 0 0 0 0 0 0 4.3731 10.9869 -1.2665 C 0 0 0 0 0 0 9.7669 11.3033 1.6124 H 0 0 0 0 0 0 9.7091 12.1381 -0.7328 H 0 0 0 0 0 0 7.7626 11.6410 -2.1800 H 0 0 0 0 0 0 7.9099 9.9607 2.4999 H 0 0 0 0 0 0 5.0330 8.9521 0.3152 H 0 0 0 0 0 0 3.2244 8.4888 2.8974 H 0 0 0 0 0 0 4.2264 7.0277 2.8702 H 0 0 0 0 0 0 1.8928 6.5889 2.9473 H 0 0 0 0 0 0 -0.0348 5.1514 2.4840 H 0 0 0 0 0 0 2.6870 6.8911 -1.2977 H 0 0 0 0 0 0 -1.3520 3.0383 1.6165 H 0 0 0 0 0 0 -2.3953 4.4698 1.5204 H 0 0 0 0 0 0 -2.8445 1.8707 0.2420 H 0 0 0 0 0 0 -3.8760 3.2861 0.1469 H 0 0 0 0 0 0 -2.1100 2.2470 -1.9544 H 0 0 0 0 0 0 -3.1525 3.6770 -2.0506 H 0 0 0 0 0 0 5.9269 10.5732 -3.5041 H 0 0 0 0 0 0 6.6592 9.1065 -2.8811 H 0 0 0 0 0 0 4.4308 8.0323 -2.6420 H 0 0 0 0 0 0 4.6161 8.6281 -4.2792 H 0 0 0 0 0 0 3.0154 9.2914 -1.1061 H 0 0 0 0 0 0 2.2548 10.7564 -1.6867 H 0 0 0 0 0 0 4.2429 11.2629 -0.2190 H 0 0 0 0 0 0 4.4224 11.9211 -1.8279 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 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 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 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 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03361071 > 46.4238 > 8.05084e-05 > 1 > ZINC03361071-1100 $$$$ ZINC03362835 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.9952 3.8773 -1.7532 C 0 0 0 0 0 0 8.6495 4.5856 -1.5464 C 0 0 0 0 0 0 7.6858 3.7462 -0.8173 N 0 0 0 0 0 0 6.6856 2.9419 -1.2830 C 0 0 0 0 0 0 6.0822 2.3962 -0.1873 N 0 3 0 0 0 0 6.6760 2.8666 0.9913 C 0 0 0 0 0 0 7.7195 3.7282 0.5846 C 0 0 0 0 0 0 8.5396 4.3714 1.5110 C 0 0 0 0 0 0 8.2731 4.1319 2.8775 C 0 0 0 0 0 0 7.2221 3.2783 3.2960 C 0 0 0 0 0 0 6.4050 2.6303 2.3383 C 0 0 0 0 0 0 6.9396 3.0322 4.7434 C 0 0 0 0 0 0 6.0391 2.2853 5.1255 O 0 0 0 0 0 0 7.7632 3.7033 5.5656 O 0 0 0 0 0 0 7.6094 3.5673 6.9698 C 0 0 0 0 0 0 8.6593 4.4278 7.6778 C 0 0 0 0 0 0 4.9141 1.5044 -0.0982 C 0 0 0 0 0 0 3.5597 2.1990 -0.2659 C 0 0 0 0 0 0 3.5524 3.3900 -0.5770 O 0 0 0 0 0 0 2.3250 1.3961 -0.0512 C 0 0 0 0 0 0 2.3681 0.0062 0.2242 C 0 0 0 0 0 0 1.1763 -0.7220 0.4134 C 0 0 0 0 0 0 -0.0690 -0.0738 0.3411 C 0 0 0 0 0 0 -0.1189 1.3078 0.0573 C 0 0 0 0 0 0 1.0683 2.0395 -0.1398 C 0 0 0 0 0 0 -1.3766 1.9323 -0.0613 N 0 0 0 0 0 0 -2.5160 1.3187 0.2722 C 0 0 0 0 0 0 -3.6058 1.8576 0.1113 O 0 0 0 0 0 0 -2.4030 -0.0801 0.9089 C 0 0 0 0 0 0 -1.2278 -0.7987 0.4955 O 0 0 0 0 0 0 6.3134 2.7184 -2.7140 C 0 0 0 0 0 0 9.8794 2.9551 -2.3239 H 0 0 0 0 0 0 10.6865 4.5160 -2.3051 H 0 0 0 0 0 0 10.4714 3.6263 -0.8047 H 0 0 0 0 0 0 8.2111 4.8471 -2.5106 H 0 0 0 0 0 0 8.7793 5.5269 -1.0103 H 0 0 0 0 0 0 9.3460 5.0296 1.2167 H 0 0 0 0 0 0 8.8934 4.6222 3.6192 H 0 0 0 0 0 0 5.6049 1.9848 2.6758 H 0 0 0 0 0 0 6.6065 3.8791 7.2659 H 0 0 0 0 0 0 7.7255 2.5210 7.2570 H 0 0 0 0 0 0 8.5628 4.3414 8.7605 H 0 0 0 0 0 0 9.6698 4.1187 7.4094 H 0 0 0 0 0 0 8.5473 5.4808 7.4182 H 0 0 0 0 0 0 4.9412 0.9780 0.8546 H 0 0 0 0 0 0 5.0156 0.7492 -0.8775 H 0 0 0 0 0 0 3.3005 -0.5342 0.2885 H 0 0 0 0 0 0 1.2102 -1.7836 0.6140 H 0 0 0 0 0 0 1.0141 3.0969 -0.3615 H 0 0 0 0 0 0 -1.4409 2.8689 -0.4254 H 0 0 0 0 0 0 -3.2845 -0.6668 0.6494 H 0 0 0 0 0 0 -2.3963 0.0261 1.9940 H 0 0 0 0 0 0 5.5921 3.4713 -3.0340 H 0 0 0 0 0 0 7.1922 2.7836 -3.3560 H 0 0 0 0 0 0 5.8686 1.7331 -2.8524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 5 17 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 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 5 1 M END > ZINC03362835 > 48.2065 > 7.18402e-05 > 1 > ZINC03362835-1101 $$$$ ZINC03363037 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -4.6060 -0.4637 1.3393 C 0 0 0 0 0 0 -3.7055 -1.5594 1.2558 O 0 0 0 0 0 0 -2.9343 -1.7053 2.4420 C 0 0 0 0 0 0 -1.8157 -2.7418 2.2289 C 0 0 0 0 0 0 -0.8665 -2.2961 1.1786 N 0 0 0 0 0 0 0.1215 -1.4379 1.5511 C 0 0 0 0 0 0 0.3347 -1.1062 2.7213 O 0 0 0 0 0 0 0.9512 -0.8537 0.4472 C 0 0 0 0 0 0 2.0097 0.0423 0.7133 C 0 0 0 0 0 0 2.7574 0.5841 -0.3503 C 0 0 0 0 0 0 2.4461 0.2321 -1.6777 C 0 0 0 0 0 0 1.3898 -0.6614 -1.9421 C 0 0 0 0 0 0 0.6387 -1.2076 -0.8814 C 0 0 0 0 0 0 -0.3972 -2.1009 -1.1662 N 0 0 0 0 0 0 -1.0830 -2.6255 -0.1943 C 0 0 0 0 0 0 -2.4058 -3.8557 -0.4787 S 0 0 0 0 0 0 -3.0309 -3.3640 -2.1152 C 0 0 0 0 0 0 -4.5559 -3.3341 -2.1740 C 0 0 0 0 0 0 -5.1202 -3.7033 -3.2014 O 0 0 0 0 0 0 -5.1892 -2.8865 -1.0739 N 0 0 0 0 0 0 -6.5827 -2.7930 -0.8213 C 0 0 0 0 0 0 -7.5509 -2.6217 -1.8486 C 0 0 0 0 0 0 -8.9225 -2.5022 -1.5347 C 0 0 0 0 0 0 -9.3049 -2.5483 -0.1839 C 0 0 0 0 0 0 -8.3641 -2.7064 0.8242 C 0 0 0 0 0 0 -6.9955 -2.8287 0.5315 C 0 0 0 0 0 0 -9.0075 -2.7271 2.1834 C 0 0 0 0 0 0 -10.4808 -2.3470 1.8990 C 0 0 0 0 0 0 -10.6990 -2.4426 0.3696 C 0 0 0 0 0 0 -5.3162 -0.5971 2.1566 H 0 0 0 0 0 0 -4.0738 0.4768 1.4889 H 0 0 0 0 0 0 -5.1737 -0.3761 0.4130 H 0 0 0 0 0 0 -3.5831 -2.0211 3.2604 H 0 0 0 0 0 0 -2.4983 -0.7482 2.7350 H 0 0 0 0 0 0 -2.2309 -3.7346 2.0735 H 0 0 0 0 0 0 -1.2872 -2.8683 3.1757 H 0 0 0 0 0 0 2.2464 0.3154 1.7322 H 0 0 0 0 0 0 3.5676 1.2697 -0.1473 H 0 0 0 0 0 0 3.0183 0.6464 -2.4950 H 0 0 0 0 0 0 1.1590 -0.9291 -2.9633 H 0 0 0 0 0 0 -2.6837 -2.3672 -2.3847 H 0 0 0 0 0 0 -2.6417 -4.0509 -2.8669 H 0 0 0 0 0 0 -4.5879 -2.6655 -0.2888 H 0 0 0 0 0 0 -7.2581 -2.5723 -2.8869 H 0 0 0 0 0 0 -9.6564 -2.3762 -2.3171 H 0 0 0 0 0 0 -6.2792 -2.9533 1.3306 H 0 0 0 0 0 0 -8.9316 -3.7314 2.6015 H 0 0 0 0 0 0 -8.5243 -2.0266 2.8654 H 0 0 0 0 0 0 -11.1920 -2.9467 2.4677 H 0 0 0 0 0 0 -10.6288 -1.3089 2.1991 H 0 0 0 0 0 0 -11.2220 -1.5726 -0.0291 H 0 0 0 0 0 0 -11.2596 -3.3395 0.1040 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 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03363037 > 1.82933 > 0.000109886 > 1 > ZINC03363037-1102 $$$$ ZINC03364301 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.2231 0.5503 0.6795 C 0 0 0 0 0 0 1.2694 -0.5008 0.8153 C 0 0 0 0 0 0 0.1318 -0.2967 0.0751 C 0 0 0 0 0 0 0.2175 1.2051 -0.8100 S 0 0 0 0 0 0 1.7989 1.5438 -0.1630 C 0 0 0 0 0 0 -1.0692 -1.1797 -0.0178 C 0 0 0 0 0 0 -1.6064 -1.4729 1.3013 N 0 0 0 0 0 0 -2.5334 -2.4054 1.5394 C 0 0 0 0 0 0 -3.0035 -3.1100 0.6485 O 0 0 0 0 0 0 -2.8912 -2.4662 2.9454 C 0 0 0 0 0 0 -3.8315 -3.3346 3.3688 C 0 0 0 0 0 0 -4.2966 -3.5173 4.7549 C 0 0 0 0 0 0 -3.7348 -2.8119 5.8467 C 0 0 0 0 0 0 -4.2174 -3.0173 7.1551 C 0 0 0 0 0 0 -5.2657 -3.9290 7.3783 C 0 0 0 0 0 0 -5.8393 -4.6314 6.3027 C 0 0 0 0 0 0 -5.3529 -4.4244 4.9965 C 0 0 0 0 0 0 -5.8723 -4.1984 9.0429 S 0 0 0 0 0 0 -5.5077 -3.0355 9.8657 O 0 0 0 0 0 0 -7.2649 -4.6642 8.9655 O 0 0 0 0 0 0 -4.9050 -5.5306 9.5772 N 0 0 0 0 0 0 -5.2576 -6.8985 9.1592 C 0 0 0 0 0 0 -5.6486 -7.7568 10.3724 C 0 0 0 0 0 0 -4.4500 -8.3552 11.1219 C 0 0 0 0 0 0 -3.4843 -7.3093 11.6969 C 0 0 0 0 0 0 -2.7751 -6.4824 10.6121 C 0 0 0 0 0 0 -3.5705 -5.2485 10.1427 C 0 0 0 0 0 0 3.1729 0.5389 1.1953 H 0 0 0 0 0 0 1.4494 -1.3639 1.4401 H 0 0 0 0 0 0 2.3149 2.4500 -0.4481 H 0 0 0 0 0 0 -1.8458 -0.7077 -0.6220 H 0 0 0 0 0 0 -0.8005 -2.1084 -0.5251 H 0 0 0 0 0 0 -1.2674 -0.9117 2.0649 H 0 0 0 0 0 0 -2.3991 -1.8107 3.6455 H 0 0 0 0 0 0 -4.3034 -3.9739 2.6333 H 0 0 0 0 0 0 -2.9305 -2.1076 5.7037 H 0 0 0 0 0 0 -3.7928 -2.4799 7.9905 H 0 0 0 0 0 0 -6.6503 -5.3207 6.4872 H 0 0 0 0 0 0 -5.8012 -4.9667 4.1760 H 0 0 0 0 0 0 -6.1139 -6.8508 8.4858 H 0 0 0 0 0 0 -4.4539 -7.3472 8.5755 H 0 0 0 0 0 0 -6.2751 -8.5798 10.0264 H 0 0 0 0 0 0 -6.2743 -7.1770 11.0532 H 0 0 0 0 0 0 -3.9066 -9.0323 10.4617 H 0 0 0 0 0 0 -4.8248 -8.9734 11.9386 H 0 0 0 0 0 0 -2.7289 -7.8346 12.2825 H 0 0 0 0 0 0 -4.0036 -6.6530 12.3969 H 0 0 0 0 0 0 -2.4860 -7.1116 9.7700 H 0 0 0 0 0 0 -1.8349 -6.1182 11.0282 H 0 0 0 0 0 0 -2.9872 -4.7079 9.3969 H 0 0 0 0 0 0 -3.6956 -4.5602 10.9804 H 0 0 0 0 0 0 1 5 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 6 1 0 0 0 4 5 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 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 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 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 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 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03364301 > -14.9773 > 0.000116073 > 1 > ZINC03364301-1103 $$$$ ZINC03365906 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.1988 -2.4710 0.9704 C 0 0 0 0 0 0 3.3671 -1.7900 -0.0634 C 0 0 0 0 0 0 3.6725 -1.5733 -1.3830 C 0 0 0 0 0 0 2.6412 -0.8877 -2.0913 C 0 0 0 0 0 0 1.5587 -0.5820 -1.3086 C 0 0 0 0 0 0 1.7919 -1.1505 0.3314 S 0 0 0 0 0 0 0.2996 0.1079 -1.6632 C 0 0 0 0 0 0 0.0532 0.3931 -2.8329 O 0 0 0 0 0 0 -0.5357 0.4229 -0.6717 N 0 0 0 0 0 0 -1.8036 1.1053 -0.8657 C 0 0 0 0 0 0 -2.5431 1.2005 0.4659 C 0 0 0 0 0 0 -2.0489 0.7810 1.5142 O 0 0 0 0 0 0 -3.7491 1.7770 0.3423 O 0 0 0 0 0 0 -4.5901 1.9610 1.4866 C 0 0 1 0 0 0 -4.4808 1.1296 2.1866 H 0 0 0 0 0 0 -4.2242 3.2774 2.1985 C 0 0 0 0 0 0 -6.0664 1.9551 1.0508 C 0 0 0 0 0 0 -6.9355 2.2506 1.8683 O 0 0 0 0 0 0 -6.3102 1.6268 -0.2308 N 0 0 0 0 0 0 -7.5410 1.5259 -0.9338 C 0 0 0 0 0 0 -7.4777 1.4698 -2.3404 C 0 0 0 0 0 0 -8.6523 1.3541 -3.1078 C 0 0 0 0 0 0 -9.9225 1.2859 -2.4893 C 0 0 0 0 0 0 -9.9778 1.3330 -1.0767 C 0 0 0 0 0 0 -8.8052 1.4475 -0.3058 C 0 0 0 0 0 0 -11.0557 1.1754 -3.2307 N 0 0 0 0 0 0 -12.3880 1.4139 -2.6797 C 0 0 0 0 0 0 -11.0474 0.8100 -4.6453 C 0 0 0 0 0 0 3.6849 -3.3486 1.3632 H 0 0 0 0 0 0 5.1537 -2.7974 0.5578 H 0 0 0 0 0 0 4.4051 -1.7997 1.8044 H 0 0 0 0 0 0 4.5902 -1.8801 -1.8640 H 0 0 0 0 0 0 2.7173 -0.6399 -3.1402 H 0 0 0 0 0 0 -0.3036 0.1750 0.2809 H 0 0 0 0 0 0 -1.6281 2.1056 -1.2628 H 0 0 0 0 0 0 -2.4117 0.5599 -1.5881 H 0 0 0 0 0 0 -4.8603 3.4438 3.0689 H 0 0 0 0 0 0 -3.1929 3.2634 2.5505 H 0 0 0 0 0 0 -4.3422 4.1338 1.5340 H 0 0 0 0 0 0 -5.4712 1.4821 -0.7709 H 0 0 0 0 0 0 -6.5276 1.5221 -2.8508 H 0 0 0 0 0 0 -8.5571 1.3298 -4.1821 H 0 0 0 0 0 0 -10.9200 1.2695 -0.5549 H 0 0 0 0 0 0 -8.9071 1.4644 0.7683 H 0 0 0 0 0 0 -12.3916 2.3000 -2.0433 H 0 0 0 0 0 0 -13.1309 1.5808 -3.4606 H 0 0 0 0 0 0 -12.7125 0.5602 -2.0834 H 0 0 0 0 0 0 -10.7473 1.6615 -5.2574 H 0 0 0 0 0 0 -10.3522 -0.0101 -4.8301 H 0 0 0 0 0 0 -12.0281 0.4782 -4.9885 H 0 0 0 0 0 0 1 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 33 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 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03365906 > 14_S_13_17_16_15 > -28.6177 > 9.75466e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03365906-1104 $$$$ ZINC03366494 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.2988 -3.2472 -1.4955 C 0 0 0 0 0 0 9.3528 -2.5869 -0.5930 N 0 0 0 0 0 0 8.6880 -3.4765 0.3653 C 0 0 0 0 0 0 9.2262 -1.2369 -0.6097 C 0 0 0 0 0 0 9.9565 -0.5133 -1.2861 O 0 0 0 0 0 0 8.1580 -0.6008 0.2392 C 0 0 0 0 0 0 6.8053 -0.9955 0.1346 C 0 0 0 0 0 0 5.8168 -0.3693 0.9187 C 0 0 0 0 0 0 6.1613 0.6642 1.8152 C 0 0 0 0 0 0 7.5103 1.0837 1.8952 C 0 0 0 0 0 0 8.4964 0.4583 1.1074 C 0 0 0 0 0 0 5.1085 1.2579 2.5603 N 0 0 0 0 0 0 5.1534 2.0067 3.6760 C 0 0 0 0 0 0 6.1823 2.3060 4.2773 O 0 0 0 0 0 0 3.8032 2.4812 4.2118 C 0 0 0 0 0 0 2.7615 1.9815 3.3716 O 0 0 0 0 0 0 1.4631 2.3071 3.6927 C 0 0 0 0 0 0 0.3997 1.8559 2.8819 C 0 0 0 0 0 0 0.3152 1.0619 1.6767 C 0 0 0 0 0 0 -0.9628 0.8957 1.2704 C 0 0 0 0 0 0 -2.1704 1.6574 2.2550 S 0 0 0 0 0 0 -0.8985 2.2622 3.3277 C 0 0 0 0 0 0 -1.1606 3.0180 4.4296 N 0 0 0 0 0 0 -0.0524 3.3594 5.0810 C 0 0 0 0 0 0 1.2105 3.0572 4.7870 N 0 0 0 0 0 0 -1.1021 0.0956 0.0379 C 0 0 0 0 0 0 0.3730 -0.1298 -0.3896 C 0 0 0 0 0 0 1.2772 0.3845 0.7666 C 0 0 0 0 0 0 10.2531 -2.8181 -2.4983 H 0 0 0 0 0 0 11.3178 -3.1257 -1.1260 H 0 0 0 0 0 0 10.0958 -4.3138 -1.5948 H 0 0 0 0 0 0 7.7180 -3.7941 -0.0172 H 0 0 0 0 0 0 9.2809 -4.3720 0.5545 H 0 0 0 0 0 0 8.5378 -2.9972 1.3341 H 0 0 0 0 0 0 6.5205 -1.7760 -0.5559 H 0 0 0 0 0 0 4.7904 -0.6925 0.8239 H 0 0 0 0 0 0 7.8119 1.8926 2.5440 H 0 0 0 0 0 0 9.5218 0.7954 1.1694 H 0 0 0 0 0 0 4.1675 1.0693 2.2497 H 0 0 0 0 0 0 3.7960 3.5723 4.2307 H 0 0 0 0 0 0 3.6842 2.1192 5.2343 H 0 0 0 0 0 0 -0.1962 3.9613 5.9665 H 0 0 0 0 0 0 -1.6737 0.6273 -0.7235 H 0 0 0 0 0 0 -1.6041 -0.8485 0.2521 H 0 0 0 0 0 0 0.5738 0.4615 -1.2840 H 0 0 0 0 0 0 0.5759 -1.1706 -0.6441 H 0 0 0 0 0 0 1.7722 -0.4449 1.2731 H 0 0 0 0 0 0 2.0461 1.0671 0.4022 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 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 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 25 2 0 0 0 17 18 1 0 0 0 18 22 2 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 26 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03366494 > -4.67847 > 8.72983e-05 > 1 > ZINC03366494-1105 $$$$ ZINC03366743 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.3023 1.3045 -3.1181 C 0 0 0 0 0 0 -0.7609 2.6027 -2.5461 C 0 0 0 0 0 0 -0.6503 2.7430 -1.1430 C 0 0 0 0 0 0 -0.1521 3.9310 -0.5635 C 0 0 0 0 0 0 0.2259 4.9687 -1.4501 C 0 0 0 0 0 0 0.1278 4.8598 -2.8446 C 0 0 0 0 0 0 -0.3712 3.6644 -3.4019 C 0 0 0 0 0 0 -0.4843 3.5354 -4.9102 C 0 0 0 0 0 0 0.6955 6.0418 -0.7231 O 0 0 0 0 0 0 0.6089 5.6900 0.5969 C 0 0 0 0 0 0 0.1184 4.4146 0.7643 C 0 0 0 0 0 0 -0.1005 3.6927 2.0718 C 0 0 0 0 0 0 0.7083 2.3919 2.1678 C 0 0 0 0 0 0 0.3053 1.4883 2.8953 O 0 0 0 0 0 0 1.8266 2.3248 1.4257 N 0 0 0 0 0 0 2.7296 1.2433 1.2661 C 0 0 0 0 0 0 3.4553 1.1742 0.0567 C 0 0 0 0 0 0 4.3763 0.1304 -0.1614 C 0 0 0 0 0 0 4.5779 -0.8430 0.8355 C 0 0 0 0 0 0 3.8798 -0.7698 2.0554 C 0 0 0 0 0 0 2.9565 0.2722 2.2720 C 0 0 0 0 0 0 5.7370 -2.1815 0.5500 S 0 0 0 0 0 0 6.6692 -1.7750 -0.5117 O 0 0 0 0 0 0 6.2267 -2.6642 1.8493 O 0 0 0 0 0 0 4.7361 -3.4252 -0.1078 N 0 0 0 0 0 0 3.8107 -4.1757 0.7451 C 0 0 0 0 0 0 2.5457 -4.3457 -0.0991 C 0 0 0 0 0 0 3.0644 -4.3174 -1.5345 C 0 0 0 0 0 0 4.2257 -3.3235 -1.4763 C 0 0 0 0 0 0 -0.5654 0.8374 -3.7719 H 0 0 0 0 0 0 -1.5493 0.5912 -2.3314 H 0 0 0 0 0 0 -2.2086 1.4903 -3.6950 H 0 0 0 0 0 0 -0.9468 1.9342 -0.4915 H 0 0 0 0 0 0 0.4331 5.6889 -3.4639 H 0 0 0 0 0 0 0.1246 2.7057 -5.2699 H 0 0 0 0 0 0 -1.5197 3.3574 -5.2015 H 0 0 0 0 0 0 -0.1469 4.4407 -5.4155 H 0 0 0 0 0 0 0.9374 6.4505 1.2928 H 0 0 0 0 0 0 -1.1570 3.4504 2.1941 H 0 0 0 0 0 0 0.1695 4.3239 2.9188 H 0 0 0 0 0 0 1.9547 3.1209 0.8187 H 0 0 0 0 0 0 3.3045 1.9131 -0.7176 H 0 0 0 0 0 0 4.9302 0.0681 -1.0869 H 0 0 0 0 0 0 4.0590 -1.5120 2.8195 H 0 0 0 0 0 0 2.4363 0.3149 3.2182 H 0 0 0 0 0 0 4.2627 -5.1383 0.9879 H 0 0 0 0 0 0 3.6143 -3.6534 1.6818 H 0 0 0 0 0 0 1.8743 -3.5023 0.0689 H 0 0 0 0 0 0 2.0010 -5.2603 0.1376 H 0 0 0 0 0 0 2.2998 -4.0331 -2.2581 H 0 0 0 0 0 0 3.4388 -5.3040 -1.8115 H 0 0 0 0 0 0 3.8726 -2.3083 -1.6589 H 0 0 0 0 0 0 5.0132 -3.5442 -2.1985 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 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 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 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 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 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03366743 > 1.16292 > 0.00012843 > 1 > ZINC03366743-1106 $$$$ ZINC03367494 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.2589 -11.3676 5.0359 C 0 0 0 0 0 0 5.3284 -10.7146 4.0603 C 0 0 0 0 0 0 4.0417 -11.1438 3.6366 C 0 0 0 0 0 0 3.6369 -10.1820 2.7535 C 0 0 0 0 0 0 4.6653 -9.2541 2.6645 N 0 0 0 0 0 0 5.6882 -9.5829 3.4846 N 0 0 0 0 0 0 4.7477 -8.0715 1.8906 C 0 0 0 0 0 0 5.1914 -6.8724 2.4856 C 0 0 0 0 0 0 5.2751 -5.6890 1.7257 C 0 0 0 0 0 0 4.9248 -5.6872 0.3561 C 0 0 0 0 0 0 4.4920 -6.8967 -0.2400 C 0 0 0 0 0 0 4.4074 -8.0795 0.5216 C 0 0 0 0 0 0 5.0241 -4.4188 -0.4201 C 0 0 0 0 0 0 5.3715 -3.3412 0.0704 O 0 0 0 0 0 0 4.6844 -4.5647 -1.7207 O 0 0 0 0 0 0 4.7059 -3.4630 -2.6302 C 0 0 1 0 0 0 5.5884 -2.8437 -2.4553 H 0 0 0 0 0 0 4.8227 -4.0383 -4.0522 C 0 0 0 0 0 0 3.4484 -2.5848 -2.4471 C 0 0 0 0 0 0 2.5204 -2.6664 -3.2506 O 0 0 0 0 0 0 3.4532 -1.7654 -1.3812 N 0 0 0 0 0 0 2.4611 -0.8515 -0.9355 C 0 0 0 0 0 0 1.4599 -0.3094 -1.7766 C 0 0 0 0 0 0 0.5181 0.6022 -1.2622 C 0 0 0 0 0 0 0.5651 0.9884 0.0896 C 0 0 0 0 0 0 1.5868 0.4763 0.9301 C 0 0 0 0 0 0 2.5193 -0.4439 0.4143 C 0 0 0 0 0 0 1.6841 0.8540 2.2503 O 0 0 0 0 0 0 0.9417 2.0217 2.5843 C 0 0 0 0 0 0 -0.4697 1.9223 1.9846 C 0 0 0 0 0 0 -0.3794 1.8688 0.5654 O 0 0 0 0 0 0 2.3480 -10.0686 2.0060 C 0 0 0 0 0 0 6.4547 -10.7130 5.8852 H 0 0 0 0 0 0 5.8408 -12.2976 5.4201 H 0 0 0 0 0 0 7.2149 -11.5997 4.5666 H 0 0 0 0 0 0 3.4941 -12.0214 3.9453 H 0 0 0 0 0 0 5.4675 -6.8662 3.5306 H 0 0 0 0 0 0 5.6154 -4.7807 2.2031 H 0 0 0 0 0 0 4.2244 -6.9343 -1.2862 H 0 0 0 0 0 0 4.0939 -8.9969 0.0473 H 0 0 0 0 0 0 3.9885 -4.7032 -4.2799 H 0 0 0 0 0 0 4.8247 -3.2433 -4.7987 H 0 0 0 0 0 0 5.7444 -4.6075 -4.1700 H 0 0 0 0 0 0 4.2406 -1.9019 -0.7579 H 0 0 0 0 0 0 1.3944 -0.5760 -2.8208 H 0 0 0 0 0 0 -0.2496 1.0030 -1.9071 H 0 0 0 0 0 0 3.2833 -0.8323 1.0719 H 0 0 0 0 0 0 0.8885 2.1078 3.6696 H 0 0 0 0 0 0 1.4587 2.9082 2.2141 H 0 0 0 0 0 0 -0.9883 1.0376 2.3569 H 0 0 0 0 0 0 -1.0656 2.7899 2.2681 H 0 0 0 0 0 0 2.4527 -10.4514 0.9913 H 0 0 0 0 0 0 1.5637 -10.6418 2.5000 H 0 0 0 0 0 0 2.0139 -9.0323 1.9510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03367494 > 16_S_15_19_18_17 > -1.34864 > 7.64128e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03367494-1107 $$$$ ZINC03369196 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.0540 2.4694 6.3241 C 0 0 0 0 0 0 -4.7306 3.1119 6.0606 C 0 0 0 0 0 0 -4.1865 4.2322 6.6585 C 0 0 0 0 0 0 -2.9332 4.5687 6.1269 N 0 0 0 0 0 0 -2.5285 3.7283 5.1777 C 0 0 0 0 0 0 -3.6752 2.4397 4.8416 S 0 0 0 0 0 0 -1.2747 3.9562 4.5740 N 0 0 0 0 0 0 -0.6892 3.2496 3.5981 C 0 0 0 0 0 0 -1.1880 2.2594 3.0631 O 0 0 0 0 0 0 0.6891 3.7525 3.1569 C 0 0 0 0 0 0 1.2190 2.9365 2.0605 N 0 0 0 0 0 0 2.0447 1.9038 2.2323 C 0 0 0 0 0 0 2.4495 1.4835 3.3163 O 0 0 0 0 0 0 2.4836 1.3001 0.8967 C 0 0 1 0 0 0 3.5673 1.4058 0.8409 H 0 0 0 0 0 0 2.1099 -0.2035 0.8006 C 0 0 0 0 0 0 0.6770 -0.4254 0.3612 C 0 0 0 0 0 0 0.0864 0.3853 -0.5268 C 0 0 0 0 0 0 0.8239 1.5619 -1.1329 C 0 0 0 0 0 0 1.7982 2.2406 -0.1331 C 0 0 1 0 0 0 2.5493 2.8031 -0.6883 H 0 0 0 0 0 0 1.0711 3.2385 0.7704 C 0 0 0 0 0 0 0.4585 4.2110 0.3289 O 0 0 0 0 0 0 -4.7424 5.0706 7.7274 C 0 0 0 0 0 0 -4.6119 6.4744 7.6707 C 0 0 0 0 0 0 -5.1477 7.2893 8.6877 C 0 0 0 0 0 0 -5.8257 6.7084 9.7877 C 0 0 0 0 0 0 -5.9497 5.3066 9.8429 C 0 0 0 0 0 0 -5.4139 4.4935 8.8254 C 0 0 0 0 0 0 -6.3803 7.4250 10.8251 O 0 0 0 0 0 0 -6.2648 8.8400 10.7982 C 0 0 0 0 0 0 -6.4054 1.9241 5.4479 H 0 0 0 0 0 0 -5.9841 1.7633 7.1513 H 0 0 0 0 0 0 -6.8101 3.2146 6.5729 H 0 0 0 0 0 0 -0.7716 4.7499 4.9324 H 0 0 0 0 0 0 1.3665 3.7316 4.0123 H 0 0 0 0 0 0 0.6086 4.7971 2.8515 H 0 0 0 0 0 0 2.2619 -0.6983 1.7617 H 0 0 0 0 0 0 2.7656 -0.7107 0.0925 H 0 0 0 0 0 0 0.1558 -1.2883 0.7527 H 0 0 0 0 0 0 -0.9215 0.1904 -0.8671 H 0 0 0 0 0 0 1.3682 1.2079 -2.0087 H 0 0 0 0 0 0 0.0911 2.2817 -1.5025 H 0 0 0 0 0 0 -4.0976 6.9297 6.8369 H 0 0 0 0 0 0 -5.0237 8.3573 8.5990 H 0 0 0 0 0 0 -6.4598 4.8516 10.6793 H 0 0 0 0 0 0 -5.5115 3.4210 8.8978 H 0 0 0 0 0 0 -5.2206 9.1550 10.8147 H 0 0 0 0 0 0 -6.7573 9.2635 9.9219 H 0 0 0 0 0 0 -6.7484 9.2571 11.6814 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 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 24 29 2 0 0 0 24 25 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 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC03369196 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > -25.7441 > 4.97708e-05 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03369196-1108 $$$$ ZINC03369283 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.5615 -0.2138 -0.3219 C 0 0 0 0 0 0 -3.7896 -0.8857 -0.4865 C 0 0 0 0 0 0 -3.8021 -2.2753 -0.7075 C 0 0 0 0 0 0 -2.5960 -2.9966 -0.7718 C 0 0 0 0 0 0 -1.3704 -2.3215 -0.6049 C 0 0 0 0 0 0 -1.3396 -0.9275 -0.3754 C 0 0 0 0 0 0 -0.0299 -0.2713 -0.2174 C 0 0 0 0 0 0 0.1952 1.0526 -0.0945 C 0 0 0 0 0 0 1.5500 1.5549 0.0648 C 0 0 0 0 0 0 2.5524 0.8466 0.1408 O 0 0 0 0 0 0 1.5615 2.8987 0.1046 N 0 0 0 0 0 0 2.6593 3.7901 0.2583 C 0 0 0 0 0 0 2.4430 5.1446 -0.1042 C 0 0 0 0 0 0 3.4665 6.1080 0.0304 C 0 0 0 0 0 0 4.7067 5.6934 0.5415 C 0 0 0 0 0 0 4.9261 4.3734 0.9092 C 0 0 0 0 0 0 3.9202 3.4002 0.7824 C 0 0 0 0 0 0 6.3217 4.1683 1.4304 C 0 0 0 0 0 0 6.8919 5.6037 1.5320 C 0 0 0 0 0 0 5.9276 6.5423 0.7669 C 0 0 0 0 0 0 -5.3638 -3.1313 -0.9066 S 0 0 0 0 0 0 -6.3841 -2.1515 -1.3087 O 0 0 0 0 0 0 -5.1335 -4.3510 -1.6949 O 0 0 0 0 0 0 -5.7276 -3.6176 0.7141 N 0 0 0 0 0 0 -5.0734 -4.8106 1.2791 C 0 0 0 0 0 0 -6.1068 -5.9042 1.5913 C 0 0 0 0 0 0 -6.8146 -5.7224 2.9413 C 0 0 0 0 0 0 -7.6053 -4.4121 3.0633 C 0 0 0 0 0 0 -6.7110 -3.1621 3.0248 C 0 0 0 0 0 0 -6.4052 -2.6525 1.6027 C 0 0 0 0 0 0 -2.5810 0.8511 -0.1520 H 0 0 0 0 0 0 -4.7241 -0.3450 -0.4471 H 0 0 0 0 0 0 -2.6198 -4.0614 -0.9525 H 0 0 0 0 0 0 -0.4487 -2.8835 -0.6587 H 0 0 0 0 0 0 0.8225 -0.9387 -0.1959 H 0 0 0 0 0 0 -0.6296 1.7463 -0.1135 H 0 0 0 0 0 0 0.6699 3.3397 -0.0412 H 0 0 0 0 0 0 1.4876 5.4585 -0.4976 H 0 0 0 0 0 0 3.2996 7.1369 -0.2528 H 0 0 0 0 0 0 4.1288 2.3870 1.0913 H 0 0 0 0 0 0 6.3165 3.6556 2.3930 H 0 0 0 0 0 0 6.8860 3.5661 0.7175 H 0 0 0 0 0 0 6.8901 5.8966 2.5826 H 0 0 0 0 0 0 7.9222 5.6769 1.1831 H 0 0 0 0 0 0 6.3436 6.8370 -0.1970 H 0 0 0 0 0 0 5.6894 7.4420 1.3352 H 0 0 0 0 0 0 -4.3700 -5.2064 0.5459 H 0 0 0 0 0 0 -4.4703 -4.5495 2.1485 H 0 0 0 0 0 0 -5.5969 -6.8682 1.6049 H 0 0 0 0 0 0 -6.8370 -5.9691 0.7827 H 0 0 0 0 0 0 -6.0843 -5.7866 3.7489 H 0 0 0 0 0 0 -7.4974 -6.5596 3.0907 H 0 0 0 0 0 0 -8.1387 -4.4282 4.0145 H 0 0 0 0 0 0 -8.3729 -4.3548 2.2899 H 0 0 0 0 0 0 -5.7952 -3.3212 3.5944 H 0 0 0 0 0 0 -7.2327 -2.3594 3.5476 H 0 0 0 0 0 0 -5.7911 -1.7539 1.6680 H 0 0 0 0 0 0 -7.3355 -2.3443 1.1224 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 21 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 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 11 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC03369283 > 12.8849 > 6.18134e-05 > 1 > ZINC03369283-1109 $$$$ ZINC03369349 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.9712 -0.1079 -6.7209 C 0 0 0 0 0 0 -2.4109 -1.1631 -5.9536 O 0 0 0 0 0 0 -2.3733 -1.0368 -4.5807 C 0 0 0 0 0 0 -2.6057 0.1996 -3.9202 C 0 0 0 0 0 0 -2.5009 0.3006 -2.5190 C 0 0 0 0 0 0 -2.1873 -0.8408 -1.7622 C 0 0 0 0 0 0 -1.9848 -2.0762 -2.3959 C 0 0 0 0 0 0 -2.0454 -2.1806 -3.8029 C 0 0 0 0 0 0 -1.7585 -3.5145 -4.4320 C 0 0 0 0 0 0 -2.5158 -4.0055 -5.2663 O 0 0 0 0 0 0 -0.6126 -4.0676 -3.9955 N 0 0 0 0 0 0 -0.0204 -5.3189 -4.3109 C 0 0 0 0 0 0 -0.7095 -6.3785 -4.9640 C 0 0 0 0 0 0 -0.0642 -7.6075 -5.2232 C 0 0 0 0 0 0 1.2711 -7.7606 -4.8159 C 0 0 0 0 0 0 1.9478 -6.7339 -4.1729 C 0 0 0 0 0 0 1.3237 -5.5038 -3.9076 C 0 0 0 0 0 0 3.3581 -7.1292 -3.8308 C 0 0 0 0 0 0 3.5406 -8.4927 -4.5405 C 0 0 0 0 0 0 2.1398 -8.9758 -4.9882 C 0 0 0 0 0 0 -1.9647 -0.7159 0.0115 S 0 0 0 0 0 0 -2.4252 -1.9558 0.6529 O 0 0 0 0 0 0 -2.4229 0.6044 0.4705 O 0 0 0 0 0 0 -0.2313 -0.6965 0.1667 N 0 0 0 0 0 0 0.4601 0.5935 0.1977 C 0 0 0 0 0 0 1.9144 0.3316 -0.2429 C 0 0 0 0 0 0 1.9070 -1.1580 -0.4051 C 0 0 0 0 0 0 0.6438 -1.6736 -0.1331 C 0 0 0 0 0 0 0.4198 -3.0639 -0.1824 C 0 0 0 0 0 0 1.4879 -3.9121 -0.5486 C 0 0 0 0 0 0 2.7624 -3.3752 -0.8461 C 0 0 0 0 0 0 2.9855 -1.9833 -0.7695 C 0 0 0 0 0 0 -3.9765 0.1453 -6.3812 H 0 0 0 0 0 0 -2.3423 0.7825 -6.6921 H 0 0 0 0 0 0 -3.0457 -0.4235 -7.7615 H 0 0 0 0 0 0 -2.8441 1.0967 -4.4707 H 0 0 0 0 0 0 -2.6545 1.2475 -2.0219 H 0 0 0 0 0 0 -1.7700 -2.9432 -1.7903 H 0 0 0 0 0 0 -0.0807 -3.4809 -3.3742 H 0 0 0 0 0 0 -1.7395 -6.2759 -5.2708 H 0 0 0 0 0 0 -0.5898 -8.4096 -5.7204 H 0 0 0 0 0 0 1.8719 -4.7192 -3.4072 H 0 0 0 0 0 0 4.0763 -6.3849 -4.1766 H 0 0 0 0 0 0 3.4515 -7.2302 -2.7491 H 0 0 0 0 0 0 4.1463 -8.3334 -5.4335 H 0 0 0 0 0 0 4.0659 -9.2247 -3.9266 H 0 0 0 0 0 0 1.7712 -9.7758 -4.3452 H 0 0 0 0 0 0 2.1339 -9.3266 -6.0209 H 0 0 0 0 0 0 -0.0290 1.3133 -0.4601 H 0 0 0 0 0 0 0.4179 0.9914 1.2125 H 0 0 0 0 0 0 2.1499 0.8183 -1.1897 H 0 0 0 0 0 0 2.6363 0.6412 0.5135 H 0 0 0 0 0 0 -0.5418 -3.4865 0.0692 H 0 0 0 0 0 0 1.3311 -4.9808 -0.5900 H 0 0 0 0 0 0 3.5736 -4.0359 -1.1175 H 0 0 0 0 0 0 3.9598 -1.5659 -0.9785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03369349 > 34.4831 > 7.96312e-05 > 1 > ZINC03369349-1110 $$$$ ZINC03370155 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.2556 12.7858 -0.2036 C 0 0 0 0 0 0 -6.0477 11.5258 -0.4748 C 0 0 0 0 0 0 -7.4207 11.6154 -0.8350 C 0 0 0 0 0 0 -8.1492 10.4748 -1.0833 C 0 0 0 0 0 0 -7.5122 9.2818 -0.9716 N 0 0 0 0 0 0 -6.1529 9.2243 -0.6135 C 0 0 0 0 0 0 -5.4480 10.3411 -0.3729 N 0 0 0 0 0 0 -5.7710 7.9495 -0.5734 N 0 0 0 0 0 0 -6.9257 7.3223 -0.9098 C 0 0 0 0 0 0 -8.0096 8.0314 -1.1640 N 0 0 0 0 0 0 -6.9831 5.5742 -1.0084 S 0 0 0 0 0 0 -5.2954 5.0664 -0.5610 C 0 0 0 0 0 0 -5.0804 3.5508 -0.5801 C 0 0 0 0 0 0 -6.0010 2.7920 -0.8891 O 0 0 0 0 0 0 -3.7210 3.0524 -0.2121 C 0 0 0 0 0 0 -3.4776 1.6605 -0.2024 C 0 0 0 0 0 0 -2.2096 1.1528 0.1400 C 0 0 0 0 0 0 -1.1571 2.0245 0.4872 C 0 0 0 0 0 0 -1.3918 3.4198 0.4675 C 0 0 0 0 0 0 -2.6606 3.9273 0.1252 C 0 0 0 0 0 0 0.0976 1.4352 0.8043 N 0 0 0 0 0 0 1.1609 1.9704 1.4298 C 0 0 0 0 0 0 1.2072 3.1135 1.8779 O 0 0 0 0 0 0 2.3748 1.0493 1.5994 C 0 0 0 0 0 0 3.6983 1.6535 1.0739 C 0 0 0 0 0 0 4.9001 0.7981 1.5068 C 0 0 0 0 0 0 3.6998 1.8458 -0.4542 C 0 0 0 0 0 0 -9.6156 10.4913 -1.4717 C 0 0 0 0 0 0 -5.2427 13.4243 -1.0868 H 0 0 0 0 0 0 -5.6979 13.3425 0.6225 H 0 0 0 0 0 0 -4.2237 12.5500 0.0599 H 0 0 0 0 0 0 -7.8975 12.5884 -0.9145 H 0 0 0 0 0 0 -5.0731 5.4472 0.4354 H 0 0 0 0 0 0 -4.5989 5.5348 -1.2558 H 0 0 0 0 0 0 -4.2704 0.9709 -0.4592 H 0 0 0 0 0 0 -2.0597 0.0830 0.1381 H 0 0 0 0 0 0 -0.6103 4.1261 0.7053 H 0 0 0 0 0 0 -2.7913 4.9995 0.1278 H 0 0 0 0 0 0 0.1949 0.4655 0.5531 H 0 0 0 0 0 0 2.4661 0.8501 2.6679 H 0 0 0 0 0 0 2.1918 0.0849 1.1247 H 0 0 0 0 0 0 3.8241 2.6382 1.5292 H 0 0 0 0 0 0 4.8479 -0.2070 1.0871 H 0 0 0 0 0 0 5.8397 1.2456 1.1805 H 0 0 0 0 0 0 4.9469 0.7038 2.5923 H 0 0 0 0 0 0 3.5620 0.8991 -0.9773 H 0 0 0 0 0 0 2.9074 2.5233 -0.7750 H 0 0 0 0 0 0 4.6424 2.2768 -0.7934 H 0 0 0 0 0 0 -10.2039 9.9357 -0.7406 H 0 0 0 0 0 0 -10.0053 11.5073 -1.5263 H 0 0 0 0 0 0 -9.7518 10.0175 -2.4444 H 0 0 0 0 0 0 1 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 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 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 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 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 27 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 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03370155 > -20.2306 > 9.73145e-05 > 1 > ZINC03370155-1111 $$$$ ZINC03371506 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.3846 -9.8022 -6.0385 C 0 0 0 0 0 0 -1.6211 -8.6415 -5.3907 C 0 0 0 0 0 0 -2.5128 -7.4874 -5.2013 N 0 0 0 0 0 0 -2.4953 -6.4329 -6.2307 C 0 0 0 0 0 0 -1.2116 -5.5881 -6.1877 C 0 0 0 0 0 0 -3.3163 -7.2472 -3.6815 S 0 0 0 0 0 0 -3.5089 -8.5738 -3.0768 O 0 0 0 0 0 0 -4.4605 -6.3549 -3.9188 O 0 0 0 0 0 0 -2.0944 -6.3630 -2.7140 C 0 0 0 0 0 0 -1.1431 -7.0830 -1.9663 C 0 0 0 0 0 0 -0.1766 -6.3876 -1.2131 C 0 0 0 0 0 0 -0.1690 -4.9773 -1.2069 C 0 0 0 0 0 0 -1.1366 -4.2518 -1.9437 C 0 0 0 0 0 0 -2.0980 -4.9556 -2.7015 C 0 0 0 0 0 0 -1.1259 -2.7530 -1.9757 C 0 0 0 0 0 0 -1.4521 -2.1327 -2.9872 O 0 0 0 0 0 0 -0.8019 -2.1452 -0.8292 N 0 0 0 0 0 0 -0.7897 -0.7563 -0.7426 N 0 0 0 0 0 0 -0.0820 -0.0600 0.2244 C 0 0 0 0 0 0 0.6394 -0.6417 1.2055 C 0 0 0 0 0 0 1.4453 0.1393 2.2253 C 0 0 0 0 0 0 2.7004 0.7931 1.6185 C 0 0 0 0 0 0 2.4940 1.4250 0.2256 C 0 0 0 0 0 0 1.1575 2.1364 0.0500 C 0 0 0 0 0 0 -0.0581 1.4025 0.0145 C 0 0 0 0 0 0 -1.2727 2.0940 -0.1915 C 0 0 0 0 0 0 -1.2851 3.4916 -0.3592 C 0 0 0 0 0 0 -0.0792 4.2142 -0.3189 C 0 0 0 0 0 0 1.1379 3.5379 -0.1149 C 0 0 0 0 0 0 -3.2272 -10.1115 -5.4186 H 0 0 0 0 0 0 -2.7757 -9.5231 -7.0171 H 0 0 0 0 0 0 -1.7371 -10.6686 -6.1724 H 0 0 0 0 0 0 -0.7642 -8.3710 -6.0062 H 0 0 0 0 0 0 -1.2238 -8.9547 -4.4246 H 0 0 0 0 0 0 -2.6055 -6.8940 -7.2127 H 0 0 0 0 0 0 -3.3658 -5.7876 -6.1050 H 0 0 0 0 0 0 -1.0817 -5.0956 -5.2259 H 0 0 0 0 0 0 -0.3195 -6.1819 -6.3824 H 0 0 0 0 0 0 -1.2486 -4.8051 -6.9455 H 0 0 0 0 0 0 -1.1624 -8.1633 -1.9795 H 0 0 0 0 0 0 0.5616 -6.9372 -0.6463 H 0 0 0 0 0 0 0.5946 -4.4598 -0.6432 H 0 0 0 0 0 0 -2.8367 -4.4225 -3.2847 H 0 0 0 0 0 0 -0.6111 -2.6502 0.0214 H 0 0 0 0 0 0 -1.1146 -0.2690 -1.5729 H 0 0 0 0 0 0 0.6764 -1.7147 1.3089 H 0 0 0 0 0 0 0.7994 0.9136 2.6430 H 0 0 0 0 0 0 1.7127 -0.5102 3.0592 H 0 0 0 0 0 0 3.0392 1.5656 2.3099 H 0 0 0 0 0 0 3.5124 0.0676 1.5606 H 0 0 0 0 0 0 3.3163 2.1069 0.0064 H 0 0 0 0 0 0 2.5525 0.6475 -0.5373 H 0 0 0 0 0 0 -2.2072 1.5520 -0.2041 H 0 0 0 0 0 0 -2.2210 4.0091 -0.5117 H 0 0 0 0 0 0 -0.0870 5.2872 -0.4451 H 0 0 0 0 0 0 2.0589 4.1019 -0.0913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03371506 > 4.81803 > 4.38597e-05 > 1 > ZINC03371506-1112 $$$$ ZINC03372188 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.5119 4.8521 0.6090 C 0 0 0 0 0 0 -7.4411 5.2732 -0.2231 O 0 0 0 0 0 0 -6.2572 4.5718 -0.1659 C 0 0 0 0 0 0 -5.2071 5.0251 -0.9866 C 0 0 0 0 0 0 -3.9601 4.3721 -0.9956 C 0 0 0 0 0 0 -3.7393 3.2458 -0.1686 C 0 0 0 0 0 0 -4.7929 2.7815 0.6463 C 0 0 0 0 0 0 -6.0391 3.4376 0.6534 C 0 0 0 0 0 0 -2.5177 2.5196 -0.1355 N 0 0 0 0 0 0 -1.2906 2.9069 -0.5253 C 0 0 0 0 0 0 -1.0013 4.0287 -0.9298 O 0 0 0 0 0 0 -0.2366 1.8571 -0.3664 C 0 0 0 0 0 0 -0.3706 0.5427 -0.7066 C 0 0 0 0 0 0 0.8595 -0.0329 -0.4728 N 0 0 0 0 0 0 1.7505 0.8643 0.0076 N 0 0 0 0 0 0 1.1152 2.0344 0.0589 C 0 0 0 0 0 0 1.8469 3.2182 0.5352 C 0 0 0 0 0 0 1.2135 4.2029 1.3195 C 0 0 0 0 0 0 1.9265 5.3300 1.7665 C 0 0 0 0 0 0 3.2955 5.4928 1.4416 C 0 0 0 0 0 0 3.9438 4.5078 0.6620 C 0 0 0 0 0 0 3.2119 3.3794 0.2152 C 0 0 0 0 0 0 5.2788 4.7126 0.3779 O 0 0 0 0 0 0 5.9613 3.7431 -0.4018 C 0 0 0 0 0 0 4.0535 6.5717 1.8481 O 0 0 0 0 0 0 3.4186 7.6050 2.5851 C 0 0 0 0 0 0 1.2496 -1.4206 -0.6383 C 0 0 0 0 0 0 2.7491 -1.5870 -0.9234 C 0 0 0 0 0 0 3.1093 -2.9881 -1.1661 C 0 0 0 0 0 0 3.3875 -4.0936 -1.3578 N 0 0 0 0 0 0 -8.2411 4.9038 1.6644 H 0 0 0 0 0 0 -9.3665 5.5110 0.4558 H 0 0 0 0 0 0 -8.8305 3.8377 0.3656 H 0 0 0 0 0 0 -5.3614 5.8863 -1.6201 H 0 0 0 0 0 0 -3.1916 4.7533 -1.6517 H 0 0 0 0 0 0 -4.6562 1.9199 1.2830 H 0 0 0 0 0 0 -6.8134 3.0505 1.2973 H 0 0 0 0 0 0 -2.5622 1.6105 0.2920 H 0 0 0 0 0 0 -1.2076 -0.0145 -1.1014 H 0 0 0 0 0 0 0.1720 4.1026 1.5841 H 0 0 0 0 0 0 1.3962 6.0583 2.3594 H 0 0 0 0 0 0 3.6796 2.6138 -0.3833 H 0 0 0 0 0 0 6.9982 4.0525 -0.5312 H 0 0 0 0 0 0 5.9670 2.7689 0.0888 H 0 0 0 0 0 0 5.5198 3.6475 -1.3947 H 0 0 0 0 0 0 4.1448 8.3882 2.8024 H 0 0 0 0 0 0 2.6053 8.0585 2.0170 H 0 0 0 0 0 0 3.0359 7.2373 3.5379 H 0 0 0 0 0 0 0.9775 -1.9642 0.2670 H 0 0 0 0 0 0 0.6689 -1.8479 -1.4567 H 0 0 0 0 0 0 3.0412 -1.0091 -1.8000 H 0 0 0 0 0 0 3.3476 -1.2331 -0.0838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 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 39 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 M END > ZINC03372188 > 3.86794 > 9.08976e-05 > 1 > ZINC03372188-1113 $$$$ ZINC03374824 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 8.6733 -2.4916 -0.0996 C 0 0 0 0 0 0 8.1023 -1.0684 -0.0876 C 0 0 0 0 0 0 6.5700 -1.0445 -0.0671 C 0 0 0 0 0 0 6.1455 0.3103 -0.0571 O 0 0 0 0 0 0 4.7930 0.5720 -0.0380 C 0 0 0 0 0 0 4.4056 1.9252 -0.0281 C 0 0 0 0 0 0 3.0448 2.2871 -0.0085 C 0 0 0 0 0 0 2.0347 1.2989 0.0017 C 0 0 0 0 0 0 2.4236 -0.0592 -0.0083 C 0 0 0 0 0 0 3.7850 -0.4225 -0.0279 C 0 0 0 0 0 0 0.6097 1.6708 0.0224 C 0 0 0 0 0 0 -0.4888 0.8399 0.0418 C 0 0 0 0 0 0 -2.0019 1.7055 0.0622 S 0 0 0 0 0 0 -1.0841 3.2041 0.0436 C 0 0 0 0 0 0 0.2356 3.0235 0.0240 N 0 0 0 0 0 0 -1.5881 4.5152 0.0473 N 0 0 0 0 0 0 -2.8597 4.9251 0.0653 C 0 0 0 0 0 0 -3.8483 4.1909 0.0824 O 0 0 0 0 0 0 -2.9707 6.4280 0.0626 C 0 0 0 0 0 0 -1.8435 7.2045 0.0436 N 0 0 0 0 0 0 -2.3462 8.4349 0.0476 C 0 0 0 0 0 0 -1.7126 9.6171 0.0347 N 0 0 0 0 0 0 -2.4740 10.7043 0.0430 C 0 0 0 0 0 0 -3.8902 10.6910 0.0641 C 0 0 0 0 0 0 -4.5258 9.4701 0.0771 C 0 0 0 0 0 0 -3.7509 8.3499 0.0687 N 0 0 0 0 0 0 -4.1441 7.0513 0.0783 N 0 0 0 0 0 0 -6.0350 9.3181 0.1000 C 0 0 0 0 0 0 8.3393 -3.0432 -0.9790 H 0 0 0 0 0 0 9.7633 -2.4724 -0.1141 H 0 0 0 0 0 0 8.3628 -3.0487 0.7848 H 0 0 0 0 0 0 8.4596 -0.5260 -0.9636 H 0 0 0 0 0 0 8.4828 -0.5315 0.7821 H 0 0 0 0 0 0 6.2036 -1.5619 0.8212 H 0 0 0 0 0 0 6.1801 -1.5562 -0.9486 H 0 0 0 0 0 0 5.1630 2.6952 -0.0356 H 0 0 0 0 0 0 2.7826 3.3350 -0.0012 H 0 0 0 0 0 0 1.6802 -0.8407 -0.0013 H 0 0 0 0 0 0 4.0291 -1.4734 -0.0349 H 0 0 0 0 0 0 -0.5059 -0.2376 0.0456 H 0 0 0 0 0 0 -0.9298 5.2834 0.0350 H 0 0 0 0 0 0 -1.9460 11.6535 0.0324 H 0 0 0 0 0 0 -4.4540 11.6194 0.0699 H 0 0 0 0 0 0 -6.3430 8.7658 0.9884 H 0 0 0 0 0 0 -6.5361 10.2856 0.1047 H 0 0 0 0 0 0 -6.3693 8.7609 -0.7757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 27 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 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 28 1 0 0 0 26 27 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03374824 > -33.2197 > 0.000114025 > 1 > ZINC03374824-1114 $$$$ ZINC03374908 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.8495 1.7786 1.7854 C 0 0 0 0 0 0 3.7546 1.3099 2.5498 C 0 0 0 0 0 0 2.4287 1.5220 2.1110 C 0 0 0 0 0 0 2.2235 2.2053 0.8973 C 0 0 0 0 0 0 3.3044 2.6711 0.1563 C 0 0 0 0 0 0 4.6316 2.4705 0.5740 C 0 0 0 0 0 0 2.8321 3.3766 -1.0800 C 0 0 0 0 0 0 1.3013 3.2518 -0.9348 C 0 0 0 0 0 0 1.0593 2.5065 0.3003 N 0 0 0 0 0 0 -0.5275 1.9014 0.6542 S 0 0 0 0 0 0 -1.4027 2.4155 -0.4103 O 0 0 0 0 0 0 -0.7779 2.2127 2.0697 O 0 0 0 0 0 0 -0.3355 0.1332 0.4504 C 0 0 0 0 0 0 -0.4055 -0.7221 1.5667 C 0 0 0 0 0 0 -0.2232 -2.1084 1.3926 C 0 0 0 0 0 0 0.0229 -2.6318 0.1059 C 0 0 0 0 0 0 0.0773 -1.7735 -1.0199 C 0 0 0 0 0 0 -0.0943 -0.3842 -0.8352 C 0 0 0 0 0 0 0.3643 -2.3039 -2.3942 C 0 0 0 0 0 0 1.0092 -1.6244 -3.1898 O 0 0 0 0 0 0 -0.2143 -3.4850 -2.6605 N 0 0 0 0 0 0 -0.1201 -4.2857 -3.8220 C 0 0 0 0 0 0 0.7481 -4.0792 -4.8177 N 0 0 0 0 0 0 0.6230 -5.0386 -5.8226 C 0 0 0 0 0 0 -0.3353 -5.9850 -5.5706 C 0 0 0 0 0 0 -1.1407 -5.7022 -4.0517 S 0 0 0 0 0 0 -0.6627 -7.1186 -6.4846 C 0 0 0 0 0 0 -0.0897 -6.8845 -7.8984 C 0 0 0 0 0 0 1.3502 -6.3212 -7.8600 C 0 0 0 0 0 0 1.4561 -4.9983 -7.0676 C 0 0 0 0 0 0 5.8586 1.6107 2.1336 H 0 0 0 0 0 0 3.9324 0.7898 3.4796 H 0 0 0 0 0 0 1.5957 1.1757 2.7043 H 0 0 0 0 0 0 5.4612 2.8360 -0.0133 H 0 0 0 0 0 0 3.2012 2.8747 -1.9749 H 0 0 0 0 0 0 3.1613 4.4159 -1.0846 H 0 0 0 0 0 0 0.8659 2.7267 -1.7860 H 0 0 0 0 0 0 0.8236 4.2299 -0.8665 H 0 0 0 0 0 0 -0.5891 -0.3079 2.5478 H 0 0 0 0 0 0 -0.2617 -2.7671 2.2486 H 0 0 0 0 0 0 0.1885 -3.6945 -0.0022 H 0 0 0 0 0 0 -0.0362 0.2944 -1.6750 H 0 0 0 0 0 0 -0.8087 -3.8443 -1.9342 H 0 0 0 0 0 0 -0.2431 -8.0361 -6.0703 H 0 0 0 0 0 0 -1.7419 -7.2664 -6.5358 H 0 0 0 0 0 0 -0.1299 -7.8077 -8.4777 H 0 0 0 0 0 0 -0.7239 -6.1679 -8.4225 H 0 0 0 0 0 0 1.9906 -7.0638 -7.3822 H 0 0 0 0 0 0 1.7414 -6.1854 -8.8686 H 0 0 0 0 0 0 2.4987 -4.7867 -6.8279 H 0 0 0 0 0 0 1.1160 -4.1745 -7.6959 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 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 43 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03374908 > 6.14082 > 6.39193e-05 > 1 > ZINC03374908-1115 $$$$ ZINC03376216 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4641 -11.7369 -0.8328 C 0 0 0 0 0 0 -0.4725 -11.5527 0.3745 C 0 0 2 0 0 0 0.0871 -11.8307 1.2694 H 0 0 0 0 0 0 -1.6814 -12.5039 0.2758 C 0 0 0 0 0 0 -2.6245 -12.3539 1.4796 C 0 0 0 0 0 0 -3.0944 -10.9005 1.6344 C 0 0 0 0 0 0 -1.9000 -9.9407 1.7391 C 0 0 0 0 0 0 -0.9488 -10.0879 0.5338 C 0 0 1 0 0 0 -1.4930 -9.8070 -0.3716 H 0 0 0 0 0 0 0.1979 -9.2000 0.6906 N 0 0 0 0 0 0 0.2404 -7.9203 0.3017 C 0 0 0 0 0 0 -0.6959 -7.3400 -0.2408 O 0 0 0 0 0 0 1.5540 -7.2272 0.5087 C 0 0 0 0 0 0 2.3360 -7.4659 1.6603 C 0 0 0 0 0 0 3.5474 -6.7724 1.8482 C 0 0 0 0 0 0 3.9948 -5.8287 0.9007 C 0 0 0 0 0 0 3.2103 -5.5826 -0.2564 C 0 0 0 0 0 0 1.9970 -6.2799 -0.4381 C 0 0 0 0 0 0 3.6660 -4.3973 -1.5423 S 0 0 0 0 0 0 2.8679 -4.6974 -2.7406 O 0 0 0 0 0 0 5.1285 -4.2997 -1.6468 O 0 0 0 0 0 0 3.0786 -2.8929 -0.9254 N 0 0 2 0 0 0 3.8249 -2.2237 0.1482 C 0 0 0 0 0 0 3.5878 -0.7080 0.0769 C 0 0 0 0 0 0 2.1135 -0.3511 0.0130 C 0 0 0 0 0 0 1.6788 0.9320 0.4054 C 0 0 0 0 0 0 0.3148 1.2713 0.3236 C 0 0 0 0 0 0 -0.6175 0.3303 -0.1532 C 0 0 0 0 0 0 -0.1861 -0.9510 -0.5476 C 0 0 0 0 0 0 1.1788 -1.2971 -0.4696 C 0 0 0 0 0 0 1.6199 -2.6991 -0.8722 C 0 0 0 0 0 0 5.4768 -5.0077 1.2424 Cl 0 0 0 0 0 0 1.3735 -11.1435 -0.7389 H 0 0 0 0 0 0 0.7699 -12.7783 -0.9372 H 0 0 0 0 0 0 -0.0270 -11.4425 -1.7611 H 0 0 0 0 0 0 -2.2336 -12.3048 -0.6441 H 0 0 0 0 0 0 -1.3403 -13.5379 0.2099 H 0 0 0 0 0 0 -3.4863 -13.0121 1.3608 H 0 0 0 0 0 0 -2.1155 -12.6758 2.3893 H 0 0 0 0 0 0 -3.7127 -10.6214 0.7798 H 0 0 0 0 0 0 -3.7282 -10.8044 2.5167 H 0 0 0 0 0 0 -1.3610 -10.1344 2.6674 H 0 0 0 0 0 0 -2.2665 -8.9148 1.8027 H 0 0 0 0 0 0 1.0424 -9.5981 1.0664 H 0 0 0 0 0 0 2.0055 -8.1647 2.4160 H 0 0 0 0 0 0 4.1377 -6.9547 2.7348 H 0 0 0 0 0 0 1.3960 -6.0832 -1.3154 H 0 0 0 0 0 0 4.8920 -2.4260 0.0499 H 0 0 0 0 0 0 3.5058 -2.6207 1.1124 H 0 0 0 0 0 0 4.0714 -0.3028 -0.8130 H 0 0 0 0 0 0 4.0495 -0.2201 0.9359 H 0 0 0 0 0 0 2.3898 1.6620 0.7645 H 0 0 0 0 0 0 -0.0159 2.2553 0.6228 H 0 0 0 0 0 0 -1.6638 0.5915 -0.2174 H 0 0 0 0 0 0 -0.9078 -1.6688 -0.9104 H 0 0 0 0 0 0 1.1866 -3.4124 -0.1707 H 0 0 0 0 0 0 1.1989 -2.9250 -1.8533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03376216 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 3.10835 > 9.49341e-05 > 1 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_31_23 > 2_R_8_4_1_3 > 8_R_10_2_7_9 > 22_R_19_31_23 > ZINC03376216-1116 $$$$ ZINC03376622 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.6878 1.4686 -1.0822 C 0 0 0 0 0 0 0.4283 0.8817 -0.7904 O 0 0 0 0 0 0 0.3551 -0.4854 -0.6195 C 0 0 0 0 0 0 1.4314 -1.3549 -0.9418 C 0 0 0 0 0 0 1.3065 -2.7479 -0.7798 C 0 0 0 0 0 0 0.1032 -3.2841 -0.2918 C 0 0 0 0 0 0 -0.9738 -2.4424 0.0284 C 0 0 0 0 0 0 -0.8597 -1.0432 -0.1342 C 0 0 0 0 0 0 -2.0255 -0.1778 0.2499 C 0 0 0 0 0 0 -1.8974 0.7940 0.9910 O 0 0 0 0 0 0 -3.2011 -0.5649 -0.2666 N 0 0 0 0 0 0 -4.4850 0.0939 -0.0449 C 0 0 0 0 0 0 -5.1435 -0.5211 1.2122 C 0 0 0 0 0 0 -6.4570 0.1134 1.7092 C 0 0 0 0 0 0 -6.4833 1.6550 1.7300 C 0 0 0 0 0 0 -7.2612 2.2987 0.5646 C 0 0 0 0 0 0 -6.6428 2.1682 -0.8419 C 0 0 0 0 0 0 -6.6477 0.7363 -1.4144 C 0 0 0 0 0 0 -5.3015 -0.0122 -1.3521 C 0 0 0 0 0 0 -0.0774 -5.0496 -0.0582 S 0 0 0 0 0 0 -1.4189 -5.4515 -0.5090 O 0 0 0 0 0 0 1.1319 -5.7396 -0.5308 O 0 0 0 0 0 0 -0.0879 -5.2211 1.6682 N 0 0 0 0 0 0 -1.2914 -5.6871 2.3559 C 0 0 0 0 0 0 -1.0286 -5.5119 3.8660 C 0 0 0 0 0 0 0.3725 -4.9769 3.8619 C 0 0 0 0 0 0 0.8437 -4.8468 2.5597 C 0 0 0 0 0 0 2.1502 -4.3832 2.3143 C 0 0 0 0 0 0 2.9615 -4.0373 3.4176 C 0 0 0 0 0 0 2.4706 -4.1609 4.7391 C 0 0 0 0 0 0 1.1629 -4.6388 4.9741 C 0 0 0 0 0 0 2.0432 1.1775 -2.0713 H 0 0 0 0 0 0 1.5863 2.5538 -1.0761 H 0 0 0 0 0 0 2.4362 1.2041 -0.3338 H 0 0 0 0 0 0 2.3670 -0.9778 -1.3250 H 0 0 0 0 0 0 2.1257 -3.4072 -1.0279 H 0 0 0 0 0 0 -1.8797 -2.8848 0.4170 H 0 0 0 0 0 0 -3.1850 -1.3590 -0.8857 H 0 0 0 0 0 0 -4.2749 1.1471 0.1425 H 0 0 0 0 0 0 -5.3047 -1.5890 1.0608 H 0 0 0 0 0 0 -4.4265 -0.4476 2.0320 H 0 0 0 0 0 0 -6.6136 -0.2414 2.7288 H 0 0 0 0 0 0 -7.3106 -0.2796 1.1602 H 0 0 0 0 0 0 -5.4785 2.0710 1.8110 H 0 0 0 0 0 0 -6.9831 1.9618 2.6499 H 0 0 0 0 0 0 -7.3618 3.3628 0.7834 H 0 0 0 0 0 0 -8.2814 1.9126 0.5510 H 0 0 0 0 0 0 -5.6470 2.6107 -0.8766 H 0 0 0 0 0 0 -7.2436 2.7893 -1.5081 H 0 0 0 0 0 0 -6.9298 0.7935 -2.4666 H 0 0 0 0 0 0 -7.4416 0.1446 -0.9622 H 0 0 0 0 0 0 -4.6821 0.3783 -2.1616 H 0 0 0 0 0 0 -5.4759 -1.0609 -1.5963 H 0 0 0 0 0 0 -2.1603 -5.1117 2.0346 H 0 0 0 0 0 0 -1.4695 -6.7324 2.0997 H 0 0 0 0 0 0 -1.7122 -4.7951 4.3216 H 0 0 0 0 0 0 -1.0826 -6.4580 4.4054 H 0 0 0 0 0 0 2.5360 -4.3037 1.3094 H 0 0 0 0 0 0 3.9672 -3.6806 3.2501 H 0 0 0 0 0 0 3.1030 -3.8942 5.5739 H 0 0 0 0 0 0 0.7835 -4.7434 5.9800 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 20 1 0 0 0 7 8 1 0 0 0 7 37 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 38 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 19 53 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC03376622 > 28.7432 > 5.39409e-05 > 1 > ZINC03376622-1117 $$$$ ZINC03379214 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -1.2953 2.9062 -0.4308 C 0 0 0 0 0 0 -0.9587 1.7245 0.4350 C 0 0 0 0 0 0 0.2140 0.9160 0.4968 C 0 0 0 0 0 0 -0.0349 -0.0048 1.4752 C 0 0 0 0 0 0 -1.2773 0.2116 1.9799 O 0 0 0 0 0 0 -1.8525 1.3041 1.3169 N 0 0 0 0 0 0 0.7390 -1.1340 2.0688 C 0 0 0 0 0 0 1.4569 1.0212 -0.2984 C 0 0 0 0 0 0 2.4244 0.2726 -0.1515 O 0 0 0 0 0 0 1.4255 2.0279 -1.1930 O 0 0 0 0 0 0 2.5485 2.3245 -2.0257 C 0 0 1 0 0 0 3.0389 1.4060 -2.3557 H 0 0 0 0 0 0 2.0146 3.0376 -3.2803 C 0 0 0 0 0 0 3.5771 3.1746 -1.2488 C 0 0 0 0 0 0 3.7053 4.3704 -1.5080 O 0 0 0 0 0 0 4.2866 2.5297 -0.3089 N 0 0 0 0 0 0 5.2588 3.0238 0.5997 C 0 0 0 0 0 0 5.9706 4.2317 0.4116 C 0 0 0 0 0 0 6.9198 4.6124 1.3710 C 0 0 0 0 0 0 7.2060 3.8336 2.5263 C 0 0 0 0 0 0 6.4885 2.6271 2.6854 C 0 0 0 0 0 0 5.5212 2.2142 1.7309 C 0 0 0 0 0 0 4.7962 1.0435 1.8337 O 0 0 0 0 0 0 4.9960 0.2217 2.9738 C 0 0 0 0 0 0 8.2326 4.5628 3.2571 C 0 0 0 0 0 0 8.9684 4.3932 4.4531 C 0 0 0 0 0 0 9.9222 5.3533 4.8565 C 0 0 0 0 0 0 10.1604 6.5026 4.0729 C 0 0 0 0 0 0 9.4438 6.6992 2.8768 C 0 0 0 0 0 0 8.4993 5.7342 2.4912 C 0 0 0 0 0 0 7.7050 5.7474 1.3633 O 0 0 0 0 0 0 -1.2768 2.6352 -1.4860 H 0 0 0 0 0 0 -2.2889 3.2964 -0.2082 H 0 0 0 0 0 0 -0.5826 3.7167 -0.2790 H 0 0 0 0 0 0 1.6724 -0.7744 2.5011 H 0 0 0 0 0 0 0.1690 -1.6281 2.8557 H 0 0 0 0 0 0 0.9811 -1.8762 1.3086 H 0 0 0 0 0 0 1.3258 2.3979 -3.8312 H 0 0 0 0 0 0 1.4836 3.9539 -3.0189 H 0 0 0 0 0 0 2.8285 3.3082 -3.9539 H 0 0 0 0 0 0 4.0069 1.5702 -0.1330 H 0 0 0 0 0 0 5.8133 4.8677 -0.4458 H 0 0 0 0 0 0 6.7072 2.0335 3.5585 H 0 0 0 0 0 0 4.3408 -0.6469 2.9082 H 0 0 0 0 0 0 6.0224 -0.1436 3.0275 H 0 0 0 0 0 0 4.7500 0.7511 3.8954 H 0 0 0 0 0 0 8.7971 3.5190 5.0634 H 0 0 0 0 0 0 10.4745 5.2069 5.7737 H 0 0 0 0 0 0 10.8918 7.2321 4.3895 H 0 0 0 0 0 0 9.6129 7.5727 2.2647 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 35 1 0 0 0 7 36 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 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 M END > ZINC03379214 > 11_S_10_14_13_12 > -24.6028 > 0.000111515 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03379214-1118 $$$$ ZINC03379659 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.0321 7.2709 0.1872 C 0 0 0 0 0 0 0.7926 5.9580 -0.5631 C 0 0 0 0 0 0 -0.3661 5.3328 -0.0213 O 0 0 0 0 0 0 -0.7663 4.1105 -0.5262 C 0 0 0 0 0 0 -1.8920 3.4428 0.0189 C 0 0 0 0 0 0 -2.2586 2.2063 -0.5589 C 0 0 0 0 0 0 -1.5160 1.6916 -1.6346 C 0 0 0 0 0 0 -0.4201 2.4307 -2.1003 C 0 0 0 0 0 0 -0.0549 3.6082 -1.5655 N 0 0 0 0 0 0 -2.6664 4.0002 1.1684 C 0 0 0 0 0 0 -2.2584 4.8652 1.9416 O 0 0 0 0 0 0 -3.8901 3.4523 1.2722 O 0 0 0 0 0 0 -4.7536 3.8520 2.3342 C 0 0 0 0 0 0 -6.1140 3.1695 2.1780 C 0 0 0 0 0 0 -6.8329 3.0338 3.1647 O 0 0 0 0 0 0 -6.4399 2.7776 0.9324 N 0 0 0 0 0 0 -7.6066 2.1263 0.4475 C 0 0 0 0 0 0 -7.7641 2.0494 -0.9515 C 0 0 0 0 0 0 -8.8860 1.4109 -1.5128 C 0 0 0 0 0 0 -9.8726 0.8273 -0.6886 C 0 0 0 0 0 0 -9.7091 0.8980 0.7126 C 0 0 0 0 0 0 -8.5897 1.5382 1.2777 C 0 0 0 0 0 0 -10.9475 0.2159 -1.2386 N 0 0 0 0 0 0 -11.6837 -0.8854 -0.6152 C 0 0 0 0 0 0 -13.1215 -0.4561 -0.2671 C 0 0 0 0 0 0 -13.7798 0.0001 -1.4458 O 0 0 0 0 0 0 -13.1126 1.1195 -2.0230 C 0 0 0 0 0 0 -11.6659 0.7407 -2.4013 C 0 0 0 0 0 0 1.9145 7.7838 -0.1951 H 0 0 0 0 0 0 0.1796 7.9419 0.0806 H 0 0 0 0 0 0 1.1832 7.0886 1.2514 H 0 0 0 0 0 0 1.6618 5.3072 -0.4540 H 0 0 0 0 0 0 0.6537 6.1608 -1.6263 H 0 0 0 0 0 0 -3.0969 1.6363 -0.1857 H 0 0 0 0 0 0 -1.7740 0.7470 -2.0905 H 0 0 0 0 0 0 0.1779 2.0687 -2.9236 H 0 0 0 0 0 0 -4.3202 3.5790 3.2982 H 0 0 0 0 0 0 -4.9047 4.9330 2.3290 H 0 0 0 0 0 0 -5.7365 3.0029 0.2459 H 0 0 0 0 0 0 -7.0270 2.4801 -1.6128 H 0 0 0 0 0 0 -8.9703 1.3570 -2.5876 H 0 0 0 0 0 0 -10.4479 0.4790 1.3781 H 0 0 0 0 0 0 -8.5128 1.5590 2.3537 H 0 0 0 0 0 0 -11.7172 -1.7194 -1.3176 H 0 0 0 0 0 0 -11.1726 -1.2650 0.2694 H 0 0 0 0 0 0 -13.1209 0.3269 0.4930 H 0 0 0 0 0 0 -13.6764 -1.2995 0.1442 H 0 0 0 0 0 0 -13.1208 1.9585 -1.3251 H 0 0 0 0 0 0 -13.6605 1.4396 -2.9093 H 0 0 0 0 0 0 -11.1704 1.6182 -2.8164 H 0 0 0 0 0 0 -11.6734 -0.0165 -3.1864 H 0 0 0 0 0 0 1 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 10 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 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 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 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 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03379659 > -14.3122 > 0.000123628 > 1 > ZINC03379659-1119 $$$$ ZINC03379846 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2336 -1.3513 -0.9413 C 0 0 0 0 0 0 3.5086 -0.7378 -0.3425 C 0 0 0 0 0 0 4.3512 0.0085 -1.4132 C 0 0 0 0 0 0 4.1749 1.4305 -1.0055 C 0 0 0 0 0 0 4.6353 2.5805 -1.6664 C 0 0 0 0 0 0 4.3167 3.8329 -1.1018 C 0 0 0 0 0 0 3.5558 3.9078 0.0885 C 0 0 0 0 0 0 3.1064 2.7421 0.7502 C 0 0 0 0 0 0 3.4394 1.4937 0.1666 C 0 0 0 0 0 0 3.0871 0.2495 0.6103 O 0 0 0 0 0 0 2.3417 2.9248 1.8860 O 0 0 0 0 0 0 2.1777 1.8526 2.8214 C 0 0 0 0 0 0 0.9030 1.0448 2.5327 C 0 0 0 0 0 0 0.4692 0.2702 3.3842 O 0 0 0 0 0 0 0.3190 1.2720 1.3441 N 0 0 0 0 0 0 -0.7800 0.6222 0.7257 C 0 0 0 0 0 0 -1.3641 1.2633 -0.3889 C 0 0 0 0 0 0 -2.4415 0.6657 -1.0724 C 0 0 0 0 0 0 -2.9321 -0.5824 -0.6451 C 0 0 0 0 0 0 -2.3481 -1.2410 0.4526 C 0 0 0 0 0 0 -1.2730 -0.6411 1.1376 C 0 0 0 0 0 0 -4.3064 -1.3428 -1.5094 S 0 0 0 0 0 0 -4.4103 -0.7374 -2.8451 O 0 0 0 0 0 0 -4.2124 -2.8005 -1.3451 O 0 0 0 0 0 0 -5.6761 -0.8102 -0.5973 N 0 0 0 0 0 0 -6.0866 0.5926 -0.7242 C 0 0 0 0 0 0 -5.9039 -1.4084 0.7233 C 0 0 0 0 0 0 4.3331 -1.7858 0.4171 C 0 0 0 0 0 0 2.4684 -2.1216 -1.6761 H 0 0 0 0 0 0 1.6161 -1.8063 -0.1660 H 0 0 0 0 0 0 1.6260 -0.5919 -1.4345 H 0 0 0 0 0 0 3.9900 -0.1551 -2.4291 H 0 0 0 0 0 0 5.4087 -0.2548 -1.3715 H 0 0 0 0 0 0 5.2081 2.5102 -2.5800 H 0 0 0 0 0 0 4.6506 4.7407 -1.5835 H 0 0 0 0 0 0 3.3145 4.8757 0.5030 H 0 0 0 0 0 0 2.0722 2.2950 3.8120 H 0 0 0 0 0 0 3.0520 1.2036 2.8773 H 0 0 0 0 0 0 0.7793 1.9999 0.8166 H 0 0 0 0 0 0 -0.9919 2.2193 -0.7283 H 0 0 0 0 0 0 -2.8930 1.1530 -1.9244 H 0 0 0 0 0 0 -2.7255 -2.2057 0.7591 H 0 0 0 0 0 0 -0.8339 -1.1749 1.9674 H 0 0 0 0 0 0 -6.1046 0.8875 -1.7743 H 0 0 0 0 0 0 -7.0879 0.7419 -0.3197 H 0 0 0 0 0 0 -5.3906 1.2438 -0.1947 H 0 0 0 0 0 0 -5.7813 -2.4913 0.6744 H 0 0 0 0 0 0 -5.1941 -1.0134 1.4505 H 0 0 0 0 0 0 -6.9165 -1.2043 1.0717 H 0 0 0 0 0 0 5.2018 -1.3310 0.8940 H 0 0 0 0 0 0 3.7401 -2.2574 1.2014 H 0 0 0 0 0 0 4.6895 -2.5710 -0.2499 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 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 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 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03379846 > 0.65821 > 0.000130662 > 1 > ZINC03379846-1120 $$$$ ZINC03382851 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.0680 2.7276 -1.6624 C 0 0 0 0 0 0 4.9531 2.3658 -0.2540 N 0 0 0 0 0 0 3.9126 1.7994 0.4167 C 0 0 0 0 0 0 4.1971 1.6218 1.7164 N 0 0 0 0 0 0 5.4712 2.0871 1.9115 N 0 0 0 0 0 0 5.8746 2.5167 0.7189 C 0 0 0 0 0 0 7.4685 3.2182 0.4191 S 0 0 0 0 0 0 8.1107 3.2434 2.1312 C 0 0 0 0 0 0 9.5141 3.8316 2.2826 C 0 0 0 0 0 0 9.9559 4.0283 3.4114 O 0 0 0 0 0 0 10.1775 4.1028 1.1447 N 0 0 0 0 0 0 11.4754 4.6472 0.9463 C 0 0 0 0 0 0 11.7951 5.0913 -0.3529 C 0 0 0 0 0 0 13.0646 5.6307 -0.6341 C 0 0 0 0 0 0 14.0448 5.7353 0.3768 C 0 0 0 0 0 0 13.7257 5.2814 1.6758 C 0 0 0 0 0 0 12.4579 4.7391 1.9598 C 0 0 0 0 0 0 15.2629 6.2552 0.0975 N 0 0 0 0 0 0 16.1009 6.9672 1.0640 C 0 0 0 0 0 0 17.4186 6.2091 1.3112 C 0 0 0 0 0 0 18.1013 6.0252 0.0738 O 0 0 0 0 0 0 17.3239 5.2673 -0.8493 C 0 0 0 0 0 0 15.9920 5.9876 -1.1434 C 0 0 0 0 0 0 2.6011 1.4000 -0.1410 C 0 0 0 0 0 0 1.6208 0.8234 0.6979 C 0 0 0 0 0 0 0.3809 0.4489 0.1580 C 0 0 0 0 0 0 0.1538 0.6616 -1.2100 C 0 0 0 0 0 0 1.1777 1.2393 -1.9751 C 0 0 0 0 0 0 2.3673 1.5990 -1.4593 N 0 0 0 0 0 0 4.2946 3.4519 -1.9188 H 0 0 0 0 0 0 6.0367 3.1687 -1.8900 H 0 0 0 0 0 0 4.9440 1.8381 -2.2804 H 0 0 0 0 0 0 7.4313 3.8202 2.7600 H 0 0 0 0 0 0 8.1262 2.2271 2.5266 H 0 0 0 0 0 0 9.6333 3.9255 0.3128 H 0 0 0 0 0 0 11.0666 5.0320 -1.1478 H 0 0 0 0 0 0 13.2700 5.9829 -1.6334 H 0 0 0 0 0 0 14.4544 5.3208 2.4705 H 0 0 0 0 0 0 12.2705 4.3922 2.9643 H 0 0 0 0 0 0 16.3245 7.9568 0.6631 H 0 0 0 0 0 0 15.5777 7.1411 2.0042 H 0 0 0 0 0 0 17.2296 5.2449 1.7859 H 0 0 0 0 0 0 18.0579 6.7774 1.9870 H 0 0 0 0 0 0 17.1408 4.2684 -0.4498 H 0 0 0 0 0 0 17.8928 5.1402 -1.7705 H 0 0 0 0 0 0 15.4055 5.3751 -1.8280 H 0 0 0 0 0 0 16.1850 6.9325 -1.6530 H 0 0 0 0 0 0 1.8186 0.6693 1.7495 H 0 0 0 0 0 0 -0.3816 0.0067 0.7826 H 0 0 0 0 0 0 -0.7863 0.3881 -1.6662 H 0 0 0 0 0 0 1.0386 1.4179 -3.0311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 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 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 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 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 M END > ZINC03382851 > -13.743 > 0.00015232 > 1 > ZINC03382851-1121 $$$$ ZINC03383734 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.0999 -8.3799 0.0673 C 0 0 0 0 0 0 -1.3393 -7.1011 0.1182 C 0 0 0 0 0 0 -0.0120 -6.8082 0.2524 C 0 0 0 0 0 0 0.0076 -5.3863 0.2210 C 0 0 0 0 0 0 -1.1941 -4.8629 0.0811 N 0 0 0 0 0 0 -2.0657 -5.9561 0.0142 O 0 0 0 0 0 0 1.1403 -4.5563 0.3217 N 0 0 0 0 0 0 2.4331 -4.8856 0.4730 C 0 0 0 0 0 0 2.8544 -6.0385 0.5503 O 0 0 0 0 0 0 3.4265 -3.7233 0.5526 C 0 0 0 0 0 0 2.7347 -2.4855 0.4272 O 0 0 0 0 0 0 3.4167 -1.3332 0.4827 C 0 0 0 0 0 0 4.6346 -1.2559 0.6400 O 0 0 0 0 0 0 2.5671 -0.1533 0.3386 C 0 0 0 0 0 0 2.9351 1.1693 0.3590 C 0 0 0 0 0 0 1.8304 2.0574 0.1864 C 0 0 0 0 0 0 0.6434 1.3944 0.0383 C 0 0 0 0 0 0 0.8400 -0.3374 0.1063 S 0 0 0 0 0 0 -0.6407 2.0504 -0.1674 C 0 0 0 0 0 0 -1.8747 1.3766 -0.0557 C 0 0 0 0 0 0 -3.0863 2.0702 -0.2412 C 0 0 0 0 0 0 -3.0819 3.4546 -0.5417 C 0 0 0 0 0 0 -1.8464 4.1220 -0.6529 C 0 0 0 0 0 0 -0.6305 3.4330 -0.4671 C 0 0 0 0 0 0 0.6997 4.1705 -0.6302 C 0 0 0 0 0 0 1.8714 3.5574 0.1754 C 0 0 0 0 0 0 -4.2170 4.2096 -0.7392 O 0 0 0 0 0 0 -5.4773 3.5633 -0.6374 C 0 0 0 0 0 0 -2.6395 -8.4685 -0.8754 H 0 0 0 0 0 0 -1.4316 -9.2360 0.1584 H 0 0 0 0 0 0 -2.8259 -8.4274 0.8788 H 0 0 0 0 0 0 0.8115 -7.4990 0.3561 H 0 0 0 0 0 0 0.9539 -3.5661 0.2739 H 0 0 0 0 0 0 4.1645 -3.8324 -0.2443 H 0 0 0 0 0 0 3.9538 -3.7741 1.5070 H 0 0 0 0 0 0 3.9494 1.5175 0.4936 H 0 0 0 0 0 0 -1.9033 0.3236 0.1799 H 0 0 0 0 0 0 -4.0061 1.5148 -0.1451 H 0 0 0 0 0 0 -1.8396 5.1756 -0.8900 H 0 0 0 0 0 0 0.5863 5.2271 -0.3860 H 0 0 0 0 0 0 0.9450 4.1228 -1.6917 H 0 0 0 0 0 0 1.8024 3.9090 1.2053 H 0 0 0 0 0 0 2.8236 3.9262 -0.2070 H 0 0 0 0 0 0 -5.5799 2.7706 -1.3798 H 0 0 0 0 0 0 -5.6332 3.1486 0.3594 H 0 0 0 0 0 0 -6.2695 4.2893 -0.8195 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 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 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 26 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 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 2 0 0 0 22 27 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 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 28 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 M END > ZINC03383734 > -29.1102 > 0.000120086 > 1 > ZINC03383734-1122 $$$$ ZINC03384326 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.2418 7.9732 2.8862 C 0 0 0 0 0 0 4.0767 7.4844 1.4262 C 0 0 0 0 0 0 2.5787 7.6806 1.0935 C 0 0 0 0 0 0 4.4350 5.9828 1.4484 C 0 0 0 0 0 0 4.9901 8.2494 0.4218 C 0 0 0 0 0 0 5.8843 9.2429 0.9051 C 0 0 0 0 0 0 6.7428 9.9521 0.0480 C 0 0 0 0 0 0 6.7387 9.6814 -1.3262 C 0 0 0 0 0 0 5.8684 8.7072 -1.8377 C 0 0 0 0 0 0 4.9825 7.9972 -0.9888 C 0 0 0 0 0 0 4.1174 7.0036 -1.5239 N 0 0 0 0 0 0 3.5932 6.8677 -2.7564 C 0 0 0 0 0 0 3.8712 7.5798 -3.7181 O 0 0 0 0 0 0 2.5707 5.7428 -2.9455 C 0 0 0 0 0 0 2.3311 5.0739 -1.7075 O 0 0 0 0 0 0 1.2425 4.2968 -1.5697 C 0 0 0 0 0 0 0.4245 4.1032 -2.4664 O 0 0 0 0 0 0 1.1617 3.7002 -0.2088 C 0 0 0 0 0 0 2.3565 3.2545 0.4062 C 0 0 0 0 0 0 2.3294 2.6972 1.6976 C 0 0 0 0 0 0 1.1138 2.5520 2.3882 C 0 0 0 0 0 0 -0.0810 2.9858 1.7826 C 0 0 0 0 0 0 -0.0671 3.5596 0.4933 C 0 0 0 0 0 0 -1.5760 4.1076 -0.1501 Cl 0 0 0 0 0 0 3.8496 2.1182 2.4448 S 0 0 0 0 0 0 4.9710 2.7719 1.7569 O 0 0 0 0 0 0 3.7083 2.2248 3.9027 O 0 0 0 0 0 0 3.9117 0.3478 2.0266 C 0 0 0 0 0 0 3.9894 9.0292 2.9922 H 0 0 0 0 0 0 3.5887 7.4262 3.5673 H 0 0 0 0 0 0 5.2587 7.8255 3.2527 H 0 0 0 0 0 0 2.2732 7.2548 0.1421 H 0 0 0 0 0 0 1.9424 7.2159 1.8477 H 0 0 0 0 0 0 2.3244 8.7411 1.0669 H 0 0 0 0 0 0 5.4814 5.8353 1.7202 H 0 0 0 0 0 0 3.8381 5.4426 2.1840 H 0 0 0 0 0 0 4.2867 5.4797 0.4976 H 0 0 0 0 0 0 5.9480 9.4955 1.9506 H 0 0 0 0 0 0 7.4112 10.7005 0.4490 H 0 0 0 0 0 0 7.4030 10.2156 -1.9896 H 0 0 0 0 0 0 5.9076 8.5153 -2.8990 H 0 0 0 0 0 0 3.7329 6.3627 -0.8478 H 0 0 0 0 0 0 2.9430 5.0350 -3.6873 H 0 0 0 0 0 0 1.6564 6.1896 -3.3418 H 0 0 0 0 0 0 3.3063 3.3341 -0.1041 H 0 0 0 0 0 0 1.1072 2.1203 3.3792 H 0 0 0 0 0 0 -1.0175 2.8887 2.3131 H 0 0 0 0 0 0 3.9270 0.2372 0.9448 H 0 0 0 0 0 0 4.8217 -0.0685 2.4543 H 0 0 0 0 0 0 3.0426 -0.1491 2.4517 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03384326 > -25.0237 > 0.00010118 > 1 > ZINC03384326-1123 $$$$ ZINC03384450 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.6732 3.3840 1.1459 C 0 0 0 0 0 0 2.7052 2.1950 1.0812 C 0 0 0 0 0 0 1.2277 2.6251 1.1569 C 0 0 0 0 0 0 0.2472 1.4530 1.0371 C 0 0 0 0 0 0 0.6092 0.3185 1.3401 O 0 0 0 0 0 0 -0.9873 1.7713 0.6094 N 0 0 0 0 0 0 -2.1135 0.9303 0.3894 C 0 0 0 0 0 0 -2.0331 -0.4727 0.2485 C 0 0 0 0 0 0 -3.1939 -1.2335 0.0228 C 0 0 0 0 0 0 -4.4647 -0.6140 -0.0770 C 0 0 0 0 0 0 -4.5457 0.7967 0.0495 C 0 0 0 0 0 0 -3.3731 1.5520 0.2805 C 0 0 0 0 0 0 -5.8537 1.5073 0.0140 C 0 0 0 0 0 0 -6.8705 1.1276 0.5898 O 0 0 0 0 0 0 -5.8970 2.8092 -0.7779 C 0 0 0 0 0 0 -5.6197 -1.3218 -0.3387 O 0 0 0 0 0 0 -5.6042 -2.7383 -0.1819 C 0 0 0 0 0 0 -7.0045 -3.3204 -0.4211 C 0 0 0 0 0 0 -7.9236 -2.5402 -0.6826 O 0 0 0 0 0 0 -7.2155 -4.6653 -0.3908 N 0 0 0 0 0 0 -6.2690 -5.7288 -0.2815 C 0 0 0 0 0 0 -4.9220 -5.7416 0.1559 C 0 0 0 0 0 0 -4.2161 -6.9647 0.1620 C 0 0 0 0 0 0 -4.8421 -8.1615 -0.2505 C 0 0 0 0 0 0 -6.1887 -8.1497 -0.6653 C 0 0 0 0 0 0 -6.8752 -6.9235 -0.6659 C 0 0 0 0 0 0 -8.3110 -6.7173 -1.0413 C 0 0 0 0 0 0 -8.5467 -5.2235 -0.7213 C 0 0 1 0 0 0 -8.9433 -4.7324 -1.6125 H 0 0 0 0 0 0 -9.5488 -5.0435 0.4369 C 0 0 0 0 0 0 3.5108 4.0742 0.3175 H 0 0 0 0 0 0 3.5549 3.9403 2.0763 H 0 0 0 0 0 0 4.7080 3.0438 1.0944 H 0 0 0 0 0 0 2.9294 1.5067 1.8981 H 0 0 0 0 0 0 2.8786 1.6368 0.1598 H 0 0 0 0 0 0 1.0211 3.3451 0.3644 H 0 0 0 0 0 0 1.0385 3.1304 2.1044 H 0 0 0 0 0 0 -1.1440 2.7551 0.4651 H 0 0 0 0 0 0 -1.0889 -0.9934 0.3014 H 0 0 0 0 0 0 -3.0710 -2.2996 -0.0827 H 0 0 0 0 0 0 -3.4475 2.6231 0.3993 H 0 0 0 0 0 0 -5.2109 2.7671 -1.6232 H 0 0 0 0 0 0 -6.9041 2.9752 -1.1600 H 0 0 0 0 0 0 -5.6266 3.6487 -0.1389 H 0 0 0 0 0 0 -4.9195 -3.1807 -0.9056 H 0 0 0 0 0 0 -5.2925 -2.9722 0.8362 H 0 0 0 0 0 0 -4.3980 -4.8696 0.5047 H 0 0 0 0 0 0 -3.1876 -6.9876 0.4924 H 0 0 0 0 0 0 -4.2906 -9.0907 -0.2378 H 0 0 0 0 0 0 -6.6809 -9.0624 -0.9689 H 0 0 0 0 0 0 -8.4457 -6.9241 -2.1036 H 0 0 0 0 0 0 -8.9608 -7.3839 -0.4729 H 0 0 0 0 0 0 -9.7309 -3.9893 0.6491 H 0 0 0 0 0 0 -10.5115 -5.4938 0.1946 H 0 0 0 0 0 0 -9.1834 -5.5081 1.3533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03384450 > 28_R_20_27_30_29 > 58.0778 > 0.000111943 > 1 > 28_R_20_27_30_29 > 28_R_20_27_30_29 > ZINC03384450-1124 $$$$ ZINC03384639 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.3433 6.8640 -3.3096 C 0 0 0 0 0 0 2.8923 6.7744 -1.8753 C 0 0 1 0 0 0 3.9421 6.4812 -1.9455 H 0 0 0 0 0 0 2.8099 8.1220 -1.1246 C 0 0 0 0 0 0 2.0534 9.0027 -1.5300 O 0 0 0 0 0 0 3.5953 8.2398 -0.0397 N 0 0 0 0 0 0 3.7451 9.3286 0.8591 C 0 0 0 0 0 0 4.3159 9.0513 2.1168 C 0 0 0 0 0 0 4.5131 10.0805 3.0568 C 0 0 0 0 0 0 4.1506 11.4156 2.7615 C 0 0 0 0 0 0 3.5881 11.6876 1.4923 C 0 0 0 0 0 0 3.3904 10.6611 0.5491 C 0 0 0 0 0 0 4.3399 12.4084 3.6698 N 0 0 0 0 0 0 3.7053 13.7193 3.5522 C 0 0 0 0 0 0 5.1866 12.2542 4.8504 C 0 0 0 0 0 0 2.1409 5.7695 -1.1895 O 0 0 0 0 0 0 2.6209 5.1482 -0.0864 C 0 0 0 0 0 0 3.7279 5.4071 0.3885 O 0 0 0 0 0 0 1.6592 4.1445 0.4684 C 0 0 0 0 0 0 0.2827 4.2628 0.1421 C 0 0 0 0 0 0 -0.6601 3.3537 0.6562 C 0 0 0 0 0 0 -0.2539 2.2977 1.4887 C 0 0 0 0 0 0 1.1069 2.1662 1.8202 C 0 0 0 0 0 0 2.0637 3.0750 1.3202 C 0 0 0 0 0 0 3.7110 2.7899 1.7667 Cl 0 0 0 0 0 0 -2.3836 3.5043 0.1923 S 0 0 0 0 0 0 -3.1933 2.8104 1.2028 O 0 0 0 0 0 0 -2.6485 4.9110 -0.1364 O 0 0 0 0 0 0 -2.5140 2.5524 -1.3536 C 0 0 0 0 0 0 2.4661 5.9185 -3.8370 H 0 0 0 0 0 0 1.2811 7.1128 -3.3121 H 0 0 0 0 0 0 2.8631 7.6337 -3.8813 H 0 0 0 0 0 0 4.0749 7.3863 0.2203 H 0 0 0 0 0 0 4.6016 8.0430 2.3792 H 0 0 0 0 0 0 4.9386 9.8199 4.0132 H 0 0 0 0 0 0 3.3081 12.6910 1.2119 H 0 0 0 0 0 0 2.9705 10.9258 -0.4093 H 0 0 0 0 0 0 2.6606 13.6190 3.2543 H 0 0 0 0 0 0 3.7152 14.2658 4.4961 H 0 0 0 0 0 0 4.2195 14.3265 2.8062 H 0 0 0 0 0 0 4.6718 11.6714 5.6152 H 0 0 0 0 0 0 6.1173 11.7450 4.5965 H 0 0 0 0 0 0 5.4595 13.2157 5.2870 H 0 0 0 0 0 0 -0.0796 5.0614 -0.4907 H 0 0 0 0 0 0 -0.9870 1.6024 1.8730 H 0 0 0 0 0 0 1.4245 1.3575 2.4628 H 0 0 0 0 0 0 -2.2366 1.5191 -1.1589 H 0 0 0 0 0 0 -3.5466 2.6019 -1.6931 H 0 0 0 0 0 0 -1.8574 2.9948 -2.0991 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 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 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 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 26 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 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03384639 > 2_S_16_4_1_3 > -32.3731 > 8.87886e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03384639-1125 $$$$ ZINC03384763 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.7883 -6.8366 5.1253 C 0 0 0 0 0 0 1.1721 -7.0950 3.7921 C 0 0 0 0 0 0 -0.1622 -7.1754 3.4823 C 0 0 0 0 0 0 -0.4028 -7.4372 2.1007 C 0 0 0 0 0 0 0.7511 -7.5538 1.3702 C 0 0 0 0 0 0 2.1653 -7.3413 2.3782 S 0 0 0 0 0 0 0.8983 -7.8189 -0.0597 C 0 0 0 0 0 0 -0.0677 -7.9746 -0.8052 O 0 0 0 0 0 0 2.1763 -7.8726 -0.4581 O 0 0 0 0 0 0 2.4797 -8.1240 -1.8268 C 0 0 0 0 0 0 3.9977 -8.1243 -2.0293 C 0 0 0 0 0 0 4.4517 -8.1802 -3.1697 O 0 0 0 0 0 0 4.7504 -8.0471 -0.9165 N 0 0 0 0 0 0 6.1625 -8.0171 -0.7784 C 0 0 0 0 0 0 6.6842 -7.4867 0.4223 C 0 0 0 0 0 0 8.0763 -7.4345 0.6330 C 0 0 0 0 0 0 8.9508 -7.9193 -0.3575 C 0 0 0 0 0 0 8.4437 -8.4772 -1.5455 C 0 0 0 0 0 0 7.0517 -8.5256 -1.7578 C 0 0 0 0 0 0 10.7219 -7.8421 -0.0952 S 0 0 0 0 0 0 10.9716 -7.7433 1.3506 O 0 0 0 0 0 0 11.3564 -8.8999 -0.8952 O 0 0 0 0 0 0 11.1663 -6.3205 -0.8019 N 0 0 0 0 0 0 11.2681 -6.1944 -2.2698 C 0 0 0 0 0 0 10.0474 -5.4661 -2.8622 C 0 0 0 0 0 0 9.8091 -4.1207 -2.1664 C 0 0 0 0 0 0 9.6614 -4.3386 -0.6559 C 0 0 0 0 0 0 10.8879 -5.0657 -0.0757 C 0 0 0 0 0 0 2.4470 -7.6566 5.4124 H 0 0 0 0 0 0 2.3781 -5.9199 5.1076 H 0 0 0 0 0 0 1.0271 -6.7314 5.8988 H 0 0 0 0 0 0 -0.9693 -7.0572 4.1913 H 0 0 0 0 0 0 -1.3984 -7.5310 1.6902 H 0 0 0 0 0 0 2.0812 -9.0913 -2.1380 H 0 0 0 0 0 0 2.0368 -7.3574 -2.4655 H 0 0 0 0 0 0 4.2067 -7.9348 -0.0727 H 0 0 0 0 0 0 6.0237 -7.1087 1.1895 H 0 0 0 0 0 0 8.4822 -7.0241 1.5463 H 0 0 0 0 0 0 9.1275 -8.8622 -2.2880 H 0 0 0 0 0 0 6.6889 -8.9652 -2.6753 H 0 0 0 0 0 0 12.1783 -5.6415 -2.5047 H 0 0 0 0 0 0 11.3861 -7.1777 -2.7268 H 0 0 0 0 0 0 9.1575 -6.0880 -2.7698 H 0 0 0 0 0 0 10.1962 -5.3098 -3.9313 H 0 0 0 0 0 0 8.9164 -3.6408 -2.5685 H 0 0 0 0 0 0 10.6448 -3.4482 -2.3641 H 0 0 0 0 0 0 8.7565 -4.9118 -0.4551 H 0 0 0 0 0 0 9.5310 -3.3793 -0.1536 H 0 0 0 0 0 0 10.7472 -5.2670 0.9870 H 0 0 0 0 0 0 11.7671 -4.4244 -0.1477 H 0 0 0 0 0 0 1 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 33 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 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 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 28 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 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03384763 > -14.9885 > 9.75492e-05 > 1 > ZINC03384763-1126 $$$$ ZINC03387366 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.3416 -1.7535 2.2070 C 0 0 0 0 0 0 -4.2679 -2.1624 0.7284 C 0 0 0 0 0 0 -5.5291 -1.7428 -0.0412 C 0 0 0 0 0 0 -3.0060 -1.6286 0.0642 C 0 0 0 0 0 0 -2.0459 -2.5234 -0.4514 C 0 0 0 0 0 0 -0.8769 -2.0357 -1.0675 C 0 0 0 0 0 0 -0.6455 -0.6462 -1.1775 C 0 0 0 0 0 0 -1.6138 0.2487 -0.6610 C 0 0 0 0 0 0 -2.7828 -0.2398 -0.0455 C 0 0 0 0 0 0 0.6044 -0.1663 -1.8336 C 0 0 0 0 0 0 1.4331 -0.9124 -2.3556 O 0 0 0 0 0 0 0.7401 1.1691 -1.7843 O 0 0 0 0 0 0 1.8790 1.7819 -2.3828 C 0 0 0 0 0 0 1.8443 3.2926 -2.1402 C 0 0 0 0 0 0 2.5120 4.0311 -2.8605 O 0 0 0 0 0 0 1.0624 3.7153 -1.1302 N 0 0 0 0 0 0 0.8132 5.0327 -0.6616 C 0 0 0 0 0 0 1.6645 6.1324 -0.9239 C 0 0 0 0 0 0 1.3588 7.4071 -0.4088 C 0 0 0 0 0 0 0.1939 7.6093 0.3651 C 0 0 0 0 0 0 -0.6326 6.5037 0.6566 C 0 0 0 0 0 0 -0.3280 5.2275 0.1446 C 0 0 0 0 0 0 -0.1364 8.9581 0.9475 C 0 0 0 0 0 0 -0.3924 9.0370 2.1490 O 0 0 0 0 0 0 -0.1588 10.0381 0.1274 N 0 0 0 0 0 0 -0.3552 11.3785 0.6845 C 0 0 0 0 0 0 -0.1198 9.9791 -1.3378 C 0 0 0 0 0 0 -4.4016 -0.6716 2.3252 H 0 0 0 0 0 0 -5.2164 -2.1877 2.6916 H 0 0 0 0 0 0 -3.4606 -2.0979 2.7498 H 0 0 0 0 0 0 -4.2226 -3.2523 0.6992 H 0 0 0 0 0 0 -5.6561 -0.6602 -0.0504 H 0 0 0 0 0 0 -5.4822 -2.0796 -1.0774 H 0 0 0 0 0 0 -6.4243 -2.1765 0.4049 H 0 0 0 0 0 0 -2.1990 -3.5906 -0.3788 H 0 0 0 0 0 0 -0.1530 -2.7385 -1.4568 H 0 0 0 0 0 0 -1.4788 1.3172 -0.7341 H 0 0 0 0 0 0 -3.5114 0.4576 0.3416 H 0 0 0 0 0 0 2.8026 1.3825 -1.9598 H 0 0 0 0 0 0 1.8928 1.5909 -3.4575 H 0 0 0 0 0 0 0.5361 2.9751 -0.6915 H 0 0 0 0 0 0 2.5672 6.0202 -1.5060 H 0 0 0 0 0 0 2.0320 8.2289 -0.6046 H 0 0 0 0 0 0 -1.5062 6.6385 1.2793 H 0 0 0 0 0 0 -0.9834 4.4014 0.3793 H 0 0 0 0 0 0 0.2391 11.5208 1.5891 H 0 0 0 0 0 0 -0.0627 12.1610 -0.0161 H 0 0 0 0 0 0 -1.4036 11.5274 0.9458 H 0 0 0 0 0 0 -0.5789 9.0685 -1.7259 H 0 0 0 0 0 0 -0.6648 10.8118 -1.7837 H 0 0 0 0 0 0 0.9090 10.0262 -1.6950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03387366 > 11.702 > 7.21303e-05 > 1 > ZINC03387366-1127 $$$$ ZINC03387763 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2437 0.4318 -0.4834 C 0 0 0 0 0 0 -0.4674 0.9911 0.6104 O 0 0 0 0 0 0 -0.0744 0.6753 1.8942 C 0 0 0 0 0 0 1.1440 0.0055 2.1765 C 0 0 0 0 0 0 1.5292 -0.2687 3.5032 C 0 0 0 0 0 0 0.7116 0.1300 4.5835 C 0 0 0 0 0 0 -0.5102 0.7789 4.3102 C 0 0 0 0 0 0 -0.9016 1.0543 2.9838 C 0 0 0 0 0 0 -2.4811 1.9020 2.7469 S 0 0 0 0 0 0 -3.0853 1.5190 1.4627 O 0 0 0 0 0 0 -3.2538 1.7860 3.9920 O 0 0 0 0 0 0 -2.0329 3.5594 2.6364 N 0 0 2 0 0 0 -1.3164 4.0717 1.4668 C 0 0 0 0 0 0 0.2060 4.1012 1.7150 C 0 0 0 0 0 0 0.6398 5.5636 1.5701 C 0 0 0 0 0 0 -0.6282 6.3791 1.8112 C 0 0 0 0 0 0 -1.7363 5.5241 1.2002 C 0 0 0 0 0 0 1.0962 -0.1625 6.0047 C 0 0 0 0 0 0 0.2428 -0.3418 6.8688 O 0 0 0 0 0 0 2.4084 -0.1413 6.2617 N 0 0 0 0 0 0 3.0137 -0.3261 7.5738 C 0 0 1 0 0 0 2.3620 0.1141 8.3324 H 0 0 0 0 0 0 3.1548 -1.8308 7.8793 C 0 0 0 0 0 0 4.0982 -2.0921 9.0555 C 0 0 0 0 0 0 5.5027 -1.5568 8.7603 C 0 0 0 0 0 0 5.4968 -0.1305 8.2338 C 0 0 0 0 0 0 4.3302 0.4478 7.6689 C 0 0 0 0 0 0 4.3797 1.7829 7.2058 C 0 0 0 0 0 0 5.5716 2.5273 7.2832 C 0 0 0 0 0 0 6.7282 1.9444 7.8304 C 0 0 0 0 0 0 6.6889 0.6207 8.3052 C 0 0 0 0 0 0 0.2789 -0.6569 -0.4247 H 0 0 0 0 0 0 1.2585 0.8269 -0.5422 H 0 0 0 0 0 0 -0.2651 0.6945 -1.4109 H 0 0 0 0 0 0 1.8085 -0.3100 1.3869 H 0 0 0 0 0 0 2.4551 -0.7976 3.6790 H 0 0 0 0 0 0 -1.1587 1.0673 5.1260 H 0 0 0 0 0 0 -1.7336 3.9332 3.5334 H 0 0 0 0 0 0 -1.5647 3.4551 0.6001 H 0 0 0 0 0 0 0.4557 3.7383 2.7128 H 0 0 0 0 0 0 0.7383 3.4667 1.0050 H 0 0 0 0 0 0 0.9958 5.7394 0.5539 H 0 0 0 0 0 0 1.4469 5.8319 2.2525 H 0 0 0 0 0 0 -0.5783 7.3768 1.3735 H 0 0 0 0 0 0 -0.7999 6.4930 2.8825 H 0 0 0 0 0 0 -1.7695 5.6956 0.1230 H 0 0 0 0 0 0 -2.7252 5.7700 1.5912 H 0 0 0 0 0 0 3.0358 0.0721 5.5043 H 0 0 0 0 0 0 2.1732 -2.2664 8.0726 H 0 0 0 0 0 0 3.5531 -2.3480 7.0053 H 0 0 0 0 0 0 4.1426 -3.1575 9.2830 H 0 0 0 0 0 0 3.7013 -1.6008 9.9451 H 0 0 0 0 0 0 5.9888 -2.1873 8.0148 H 0 0 0 0 0 0 6.1141 -1.6123 9.6621 H 0 0 0 0 0 0 3.4949 2.2498 6.7976 H 0 0 0 0 0 0 5.5971 3.5476 6.9284 H 0 0 0 0 0 0 7.6441 2.5142 7.8925 H 0 0 0 0 0 0 7.5816 0.1831 8.7289 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 18 1 0 0 0 7 8 1 0 0 0 7 37 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 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03387763 > 21_S_20_27_23_22 > 15.9465 > 6.40892e-05 > 1 > 12_S_9_13_38 > 21_S_20_27_23_22 > 12_S_9_13_38 > 21_S_20_27_23_22 > ZINC03387763-1128 $$$$ ZINC03389775 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.1007 -1.3132 0.8342 C 0 0 0 0 0 0 -0.6090 -1.6230 2.2521 C 0 0 0 0 0 0 -1.2654 -0.7306 3.2875 C 0 0 0 0 0 0 -0.6831 0.5057 3.6296 C 0 0 0 0 0 0 -1.2935 1.3379 4.5884 C 0 0 0 0 0 0 -2.4995 0.9435 5.2189 C 0 0 0 0 0 0 -3.0767 -0.2983 4.8660 C 0 0 0 0 0 0 -2.4657 -1.1293 3.9075 C 0 0 0 0 0 0 -3.1802 1.7943 6.2392 C 0 0 0 0 0 0 -4.2336 1.4648 6.7901 O 0 0 0 0 0 0 -2.5198 3.1309 6.5963 C 0 0 0 0 0 0 -3.2785 3.8086 7.5873 O 0 0 0 0 0 0 -2.8799 5.0109 8.0033 C 0 0 0 0 0 0 -1.8798 5.5811 7.5678 O 0 0 0 0 0 0 -3.7738 5.5901 9.0462 C 0 0 0 0 0 0 -4.9216 4.9064 9.5143 C 0 0 0 0 0 0 -5.7445 5.4851 10.5006 C 0 0 0 0 0 0 -5.4407 6.7521 11.0369 C 0 0 0 0 0 0 -4.2929 7.4410 10.5745 C 0 0 0 0 0 0 -3.4702 6.8600 9.5870 C 0 0 0 0 0 0 -3.8398 9.0723 11.1909 S 0 0 0 0 0 0 -3.6279 8.9577 12.6401 O 0 0 0 0 0 0 -2.7880 9.6343 10.3303 O 0 0 0 0 0 0 -5.2663 10.0292 10.9790 N 0 0 1 0 0 0 -5.7348 10.6152 9.7098 C 0 0 0 0 0 0 -5.6583 9.5983 8.5553 C 0 0 0 0 0 0 -7.2023 11.0274 9.9173 C 0 0 0 0 0 0 -4.8982 11.8667 9.3882 C 0 0 0 0 0 0 -6.5038 7.4054 12.2349 Cl 0 0 0 0 0 0 -0.6198 -1.9637 0.1036 H 0 0 0 0 0 0 -2.1783 -1.4582 0.7520 H 0 0 0 0 0 0 -0.8810 -0.2814 0.5584 H 0 0 0 0 0 0 -0.8108 -2.6669 2.4960 H 0 0 0 0 0 0 0.4737 -1.5018 2.3057 H 0 0 0 0 0 0 0.2352 0.8205 3.1543 H 0 0 0 0 0 0 -0.8123 2.2765 4.8196 H 0 0 0 0 0 0 -3.9981 -0.6219 5.3314 H 0 0 0 0 0 0 -2.9243 -2.0732 3.6494 H 0 0 0 0 0 0 -1.5102 2.9474 6.9660 H 0 0 0 0 0 0 -2.4478 3.7457 5.6981 H 0 0 0 0 0 0 -5.1848 3.9319 9.1247 H 0 0 0 0 0 0 -6.6177 4.9528 10.8496 H 0 0 0 0 0 0 -2.5986 7.4019 9.2461 H 0 0 0 0 0 0 -5.9929 9.7667 11.6446 H 0 0 0 0 0 0 -6.2227 8.6914 8.7737 H 0 0 0 0 0 0 -6.0705 10.0200 7.6377 H 0 0 0 0 0 0 -4.6297 9.3142 8.3315 H 0 0 0 0 0 0 -7.3039 11.7497 10.7287 H 0 0 0 0 0 0 -7.6148 11.4909 9.0200 H 0 0 0 0 0 0 -7.8322 10.1699 10.1581 H 0 0 0 0 0 0 -3.8546 11.6226 9.1907 H 0 0 0 0 0 0 -5.2770 12.3815 8.5047 H 0 0 0 0 0 0 -4.9130 12.5792 10.2139 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 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 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 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 44 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03389775 > 6.86481 > 7.37352e-05 > 1 > 24_R_21_25_44 > 24_R_21_25_44 > ZINC03389775-1129 $$$$ ZINC03390627 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.2315 5.8657 1.1656 C 0 0 0 0 0 0 0.7629 4.5052 0.6751 C 0 0 0 0 0 0 -0.3478 3.8988 1.2998 C 0 0 0 0 0 0 -0.8067 2.6402 0.8702 C 0 0 0 0 0 0 -0.1553 1.9782 -0.1842 C 0 0 0 0 0 0 0.9527 2.5753 -0.8132 C 0 0 0 0 0 0 1.4185 3.8477 -0.3970 C 0 0 0 0 0 0 2.5442 4.4932 -0.9820 N 0 0 0 0 0 0 3.1578 4.2749 -2.1591 C 0 0 0 0 0 0 2.8269 3.4164 -2.9722 O 0 0 0 0 0 0 4.3470 5.1848 -2.4697 C 0 0 0 0 0 0 4.1436 6.4530 -1.8534 O 0 0 0 0 0 0 5.1155 7.3760 -1.8965 C 0 0 0 0 0 0 6.2141 7.1859 -2.4160 O 0 0 0 0 0 0 4.7279 8.6495 -1.2301 C 0 0 0 0 0 0 3.3936 8.9132 -0.8301 C 0 0 0 0 0 0 3.0603 10.1307 -0.2016 C 0 0 0 0 0 0 4.0561 11.0992 0.0301 C 0 0 0 0 0 0 5.3813 10.8454 -0.3721 C 0 0 0 0 0 0 5.7199 9.6286 -0.9938 C 0 0 0 0 0 0 6.6500 12.0797 -0.0828 S 0 0 0 0 0 0 6.1626 13.0207 0.9363 O 0 0 0 0 0 0 7.9422 11.3957 0.0689 O 0 0 0 0 0 0 6.7030 12.9397 -1.5787 N 0 0 0 0 0 0 7.3346 12.3565 -2.7653 C 0 0 0 0 0 0 6.4325 12.7642 -3.9323 C 0 0 0 0 0 0 5.7940 14.0667 -3.4564 C 0 0 0 0 0 0 5.6223 13.8540 -1.9513 C 0 0 0 0 0 0 -0.5927 0.7629 -0.5891 F 0 0 0 0 0 0 2.2571 5.8103 1.5317 H 0 0 0 0 0 0 1.1844 6.5986 0.3599 H 0 0 0 0 0 0 0.6076 6.2306 1.9821 H 0 0 0 0 0 0 -0.8568 4.3934 2.1144 H 0 0 0 0 0 0 -1.6562 2.1757 1.3489 H 0 0 0 0 0 0 1.4305 2.0262 -1.6097 H 0 0 0 0 0 0 2.9096 5.2844 -0.4761 H 0 0 0 0 0 0 5.2557 4.7075 -2.0980 H 0 0 0 0 0 0 4.4469 5.3003 -3.5506 H 0 0 0 0 0 0 2.6096 8.1910 -1.0081 H 0 0 0 0 0 0 2.0409 10.3241 0.1012 H 0 0 0 0 0 0 3.8149 12.0354 0.5133 H 0 0 0 0 0 0 6.7483 9.4551 -1.2796 H 0 0 0 0 0 0 8.3365 12.7757 -2.8685 H 0 0 0 0 0 0 7.4339 11.2743 -2.6783 H 0 0 0 0 0 0 5.6614 12.0075 -4.0841 H 0 0 0 0 0 0 6.9804 12.8773 -4.8684 H 0 0 0 0 0 0 4.8542 14.2904 -3.9623 H 0 0 0 0 0 0 6.4769 14.8990 -3.6338 H 0 0 0 0 0 0 4.6607 13.3878 -1.7345 H 0 0 0 0 0 0 5.6874 14.7808 -1.3792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 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 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 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 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03390627 > -4.1117 > 0.000125754 > 1 > ZINC03390627-1130 $$$$ ZINC03390675 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.8633 -0.2922 -3.4819 C 0 0 0 0 0 0 -2.7916 0.2064 -2.5349 C 0 0 0 0 0 0 -2.8368 -0.1396 -1.1697 C 0 0 0 0 0 0 -1.8407 0.3201 -0.2868 C 0 0 0 0 0 0 -0.7801 1.1265 -0.7648 C 0 0 0 0 0 0 -0.7459 1.4760 -2.1314 C 0 0 0 0 0 0 -1.7425 1.0160 -3.0133 C 0 0 0 0 0 0 0.2525 1.6447 0.0606 N 0 0 0 0 0 0 0.6733 1.2384 1.2711 C 0 0 0 0 0 0 0.1939 0.2891 1.8893 O 0 0 0 0 0 0 1.8475 2.0372 1.8785 C 0 0 1 0 0 0 1.6908 3.0982 1.6715 H 0 0 0 0 0 0 1.9428 1.8747 3.4052 C 0 0 0 0 0 0 3.0884 1.6022 1.3192 O 0 0 0 0 0 0 3.4821 1.9835 0.0843 C 0 0 0 0 0 0 2.8255 2.7421 -0.6330 O 0 0 0 0 0 0 4.7795 1.3809 -0.3273 C 0 0 0 0 0 0 5.5032 0.5030 0.5180 C 0 0 0 0 0 0 6.7275 -0.0544 0.0947 C 0 0 0 0 0 0 7.2386 0.2542 -1.1808 C 0 0 0 0 0 0 6.5198 1.1196 -2.0269 C 0 0 0 0 0 0 5.3036 1.6882 -1.6039 C 0 0 0 0 0 0 7.1558 1.5009 -3.6597 S 0 0 0 0 0 0 6.6249 2.8068 -4.0767 O 0 0 0 0 0 0 8.5997 1.2248 -3.6777 O 0 0 0 0 0 0 6.4011 0.3088 -4.6550 N 0 0 0 0 0 0 6.8297 -1.0911 -4.6070 C 0 0 0 0 0 0 5.5377 -1.9036 -4.7231 C 0 0 0 0 0 0 4.5992 -0.9816 -5.4973 C 0 0 0 0 0 0 4.9838 0.4151 -5.0068 C 0 0 0 0 0 0 -4.8177 -0.4016 -2.9660 H 0 0 0 0 0 0 -4.0074 0.4027 -4.3098 H 0 0 0 0 0 0 -3.5812 -1.2621 -3.8919 H 0 0 0 0 0 0 -3.6369 -0.7581 -0.7895 H 0 0 0 0 0 0 -1.9157 0.0451 0.7545 H 0 0 0 0 0 0 0.0494 2.0969 -2.5182 H 0 0 0 0 0 0 -1.6975 1.2886 -4.0578 H 0 0 0 0 0 0 0.8275 2.3655 -0.3575 H 0 0 0 0 0 0 2.7416 2.4916 3.8160 H 0 0 0 0 0 0 1.0115 2.1694 3.8902 H 0 0 0 0 0 0 2.1454 0.8390 3.6815 H 0 0 0 0 0 0 5.1299 0.2478 1.5004 H 0 0 0 0 0 0 7.2744 -0.7187 0.7488 H 0 0 0 0 0 0 8.1765 -0.1646 -1.5166 H 0 0 0 0 0 0 4.7807 2.3581 -2.2724 H 0 0 0 0 0 0 7.4997 -1.2801 -5.4469 H 0 0 0 0 0 0 7.3741 -1.3112 -3.6881 H 0 0 0 0 0 0 5.1312 -2.0941 -3.7287 H 0 0 0 0 0 0 5.6877 -2.8657 -5.2141 H 0 0 0 0 0 0 3.5458 -1.2121 -5.3347 H 0 0 0 0 0 0 4.7997 -1.0635 -6.5667 H 0 0 0 0 0 0 4.4064 0.6836 -4.1221 H 0 0 0 0 0 0 4.8307 1.1894 -5.7600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 44 1 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 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03390675 > 11_R_14_9_13_12 > -5.51517 > 6.09354e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03390675-1131 $$$$ ZINC03390792 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.5020 -0.7616 3.4759 C 0 0 0 0 0 0 -0.0653 -0.4684 2.0738 C 0 0 1 0 0 0 -1.0317 -0.9647 1.9617 H 0 0 0 0 0 0 -0.3344 1.0344 1.8801 C 0 0 0 0 0 0 -0.9233 1.6634 2.7566 O 0 0 0 0 0 0 0.1084 1.5740 0.7329 N 0 0 0 0 0 0 0.0558 2.9097 0.2591 C 0 0 0 0 0 0 -0.7416 3.9344 0.8241 C 0 0 0 0 0 0 -0.7271 5.2281 0.2656 C 0 0 0 0 0 0 0.0755 5.5064 -0.8578 C 0 0 0 0 0 0 0.8640 4.4873 -1.4260 C 0 0 0 0 0 0 0.8509 3.1949 -0.8692 C 0 0 0 0 0 0 1.6090 2.2132 -1.4171 F 0 0 0 0 0 0 0.8580 -0.9112 1.0748 O 0 0 0 0 0 0 0.8382 -2.1787 0.6197 C 0 0 0 0 0 0 0.0693 -3.0438 1.0367 O 0 0 0 0 0 0 1.8482 -2.4220 -0.4478 C 0 0 0 0 0 0 2.7620 -1.4208 -0.8644 C 0 0 0 0 0 0 3.7023 -1.6854 -1.8812 C 0 0 0 0 0 0 3.7436 -2.9545 -2.4901 C 0 0 0 0 0 0 2.8425 -3.9537 -2.0769 C 0 0 0 0 0 0 1.8959 -3.6917 -1.0683 C 0 0 0 0 0 0 2.8963 -5.5733 -2.8456 S 0 0 0 0 0 0 1.5574 -6.1748 -2.7673 O 0 0 0 0 0 0 3.6062 -5.4602 -4.1282 O 0 0 0 0 0 0 3.9168 -6.4725 -1.7827 N 0 0 0 0 0 0 5.3613 -6.2339 -1.7447 C 0 0 0 0 0 0 5.7449 -6.3703 -0.2690 C 0 0 0 0 0 0 4.6848 -7.3128 0.2956 C 0 0 0 0 0 0 3.4238 -6.9444 -0.4875 C 0 0 0 0 0 0 1.4550 -0.2555 3.6320 H 0 0 0 0 0 0 -0.1832 -0.4256 4.2554 H 0 0 0 0 0 0 0.6595 -1.8299 3.6228 H 0 0 0 0 0 0 0.6211 0.9347 0.1422 H 0 0 0 0 0 0 -1.3750 3.7532 1.6793 H 0 0 0 0 0 0 -1.3365 6.0072 0.7014 H 0 0 0 0 0 0 0.0842 6.4992 -1.2845 H 0 0 0 0 0 0 1.4795 4.6926 -2.2892 H 0 0 0 0 0 0 2.7552 -0.4379 -0.4143 H 0 0 0 0 0 0 4.3902 -0.9134 -2.1962 H 0 0 0 0 0 0 4.4565 -3.1684 -3.2736 H 0 0 0 0 0 0 1.2079 -4.4754 -0.7817 H 0 0 0 0 0 0 5.8559 -6.9867 -2.3600 H 0 0 0 0 0 0 5.6140 -5.2523 -2.1474 H 0 0 0 0 0 0 5.6740 -5.3985 0.2216 H 0 0 0 0 0 0 6.7604 -6.7428 -0.1306 H 0 0 0 0 0 0 4.5569 -7.2138 1.3740 H 0 0 0 0 0 0 4.9592 -8.3473 0.0837 H 0 0 0 0 0 0 2.8813 -6.1419 0.0123 H 0 0 0 0 0 0 2.7412 -7.7856 -0.6181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 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 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03390792 > 2_S_14_4_1_3 > -7.11044 > 0.000104258 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03390792-1132 $$$$ ZINC03391031 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.2850 -4.3529 7.6237 C 0 0 0 0 0 0 -3.7817 -4.0853 7.8402 C 0 0 0 0 0 0 -4.6367 -5.2940 7.4235 C 0 0 0 0 0 0 -4.0595 -3.6489 9.2847 C 0 0 0 0 0 0 -3.9525 -4.6146 10.3120 C 0 0 0 0 0 0 -4.1988 -4.2757 11.6539 C 0 0 0 0 0 0 -4.5482 -2.9574 11.9880 C 0 0 0 0 0 0 -4.6470 -1.9802 10.9819 C 0 0 0 0 0 0 -4.4093 -2.3107 9.6247 C 0 0 0 0 0 0 -4.4618 -1.3358 8.5906 N 0 0 0 0 0 0 -5.0077 -0.1071 8.5546 C 0 0 0 0 0 0 -5.6034 0.4255 9.4873 O 0 0 0 0 0 0 -4.8734 0.6441 7.2263 C 0 0 0 0 0 0 -3.9857 -0.0612 6.3604 O 0 0 0 0 0 0 -3.8051 0.3597 5.1010 C 0 0 0 0 0 0 -4.3725 1.3396 4.6208 O 0 0 0 0 0 0 -2.8515 -0.4970 4.3430 C 0 0 0 0 0 0 -2.0818 -1.5072 4.9738 C 0 0 0 0 0 0 -1.1900 -2.3029 4.2258 C 0 0 0 0 0 0 -1.0540 -2.0944 2.8397 C 0 0 0 0 0 0 -1.8101 -1.0878 2.2094 C 0 0 0 0 0 0 -2.7073 -0.2961 2.9511 C 0 0 0 0 0 0 -1.6331 -0.8168 0.4453 S 0 0 0 0 0 0 -2.8988 -0.2806 -0.0756 O 0 0 0 0 0 0 -1.0082 -2.0069 -0.1502 O 0 0 0 0 0 0 -0.4705 0.4568 0.3634 N 0 0 0 0 0 0 -0.8368 1.8382 0.6869 C 0 0 0 0 0 0 0.3669 2.3966 1.4492 C 0 0 0 0 0 0 1.5423 1.5834 0.9127 C 0 0 0 0 0 0 0.9386 0.1998 0.6647 C 0 0 0 0 0 0 -1.9303 -5.1711 8.2512 H 0 0 0 0 0 0 -2.0772 -4.6177 6.5865 H 0 0 0 0 0 0 -1.6904 -3.4715 7.8659 H 0 0 0 0 0 0 -4.0616 -3.2919 7.1502 H 0 0 0 0 0 0 -4.4850 -5.5361 6.3712 H 0 0 0 0 0 0 -4.3983 -6.1886 7.9982 H 0 0 0 0 0 0 -5.6984 -5.0851 7.5605 H 0 0 0 0 0 0 -3.6758 -5.6314 10.0772 H 0 0 0 0 0 0 -4.1163 -5.0263 12.4269 H 0 0 0 0 0 0 -4.7341 -2.6899 13.0181 H 0 0 0 0 0 0 -4.8974 -0.9748 11.2842 H 0 0 0 0 0 0 -4.0568 -1.6102 7.7102 H 0 0 0 0 0 0 -4.4975 1.6505 7.4184 H 0 0 0 0 0 0 -5.8645 0.7361 6.7779 H 0 0 0 0 0 0 -2.1596 -1.6814 6.0372 H 0 0 0 0 0 0 -0.6090 -3.0724 4.7142 H 0 0 0 0 0 0 -0.3762 -2.6989 2.2538 H 0 0 0 0 0 0 -3.2863 0.4595 2.4380 H 0 0 0 0 0 0 -1.0079 2.3806 -0.2440 H 0 0 0 0 0 0 -1.7550 1.8849 1.2729 H 0 0 0 0 0 0 0.2451 2.2113 2.5174 H 0 0 0 0 0 0 0.4938 3.4704 1.3073 H 0 0 0 0 0 0 2.3910 1.5586 1.5969 H 0 0 0 0 0 0 1.8850 2.0088 -0.0318 H 0 0 0 0 0 0 1.0121 -0.4195 1.5591 H 0 0 0 0 0 0 1.4174 -0.3334 -0.1582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03391031 > -2.54467 > 0.000117772 > 1 > ZINC03391031-1133 $$$$ ZINC03391063 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.5111 -5.6542 7.3534 C 0 0 0 0 0 0 -2.7855 -3.8744 7.5750 S 0 0 0 0 0 0 -3.3096 -3.5928 9.2511 C 0 0 0 0 0 0 -3.1151 -4.5822 10.2384 C 0 0 0 0 0 0 -3.5329 -4.3534 11.5627 C 0 0 0 0 0 0 -4.1473 -3.1351 11.9047 C 0 0 0 0 0 0 -4.3419 -2.1421 10.9260 C 0 0 0 0 0 0 -3.9195 -2.3608 9.5919 C 0 0 0 0 0 0 -4.0838 -1.4159 8.5432 N 0 0 0 0 0 0 -4.4914 -0.1360 8.5596 C 0 0 0 0 0 0 -4.8391 0.4739 9.5677 O 0 0 0 0 0 0 -4.5214 0.5790 7.2064 C 0 0 0 0 0 0 -3.6641 -0.0913 6.2864 O 0 0 0 0 0 0 -3.5922 0.3328 5.0162 C 0 0 0 0 0 0 -4.2421 1.2812 4.5776 O 0 0 0 0 0 0 -2.6475 -0.4695 4.1905 C 0 0 0 0 0 0 -1.8095 -1.4628 4.7567 C 0 0 0 0 0 0 -0.9284 -2.2071 3.9461 C 0 0 0 0 0 0 -0.8697 -1.9623 2.5606 C 0 0 0 0 0 0 -1.6937 -0.9715 1.9938 C 0 0 0 0 0 0 -2.5820 -0.2325 2.7982 C 0 0 0 0 0 0 -1.6134 -0.6511 0.2308 S 0 0 0 0 0 0 -2.9214 -0.1507 -0.2159 O 0 0 0 0 0 0 -0.9743 -1.8010 -0.4259 O 0 0 0 0 0 0 -0.5038 0.6677 0.1269 N 0 0 0 0 0 0 -0.9051 2.0243 0.5089 C 0 0 0 0 0 0 0.3090 2.6037 1.2382 C 0 0 0 0 0 0 1.4888 1.8532 0.6256 C 0 0 0 0 0 0 0.9260 0.4560 0.3588 C 0 0 0 0 0 0 -2.2970 -5.8700 6.3064 H 0 0 0 0 0 0 -1.6632 -5.9929 7.9488 H 0 0 0 0 0 0 -3.3974 -6.2185 7.6446 H 0 0 0 0 0 0 -2.6425 -5.5212 9.9990 H 0 0 0 0 0 0 -3.3823 -5.1126 12.3167 H 0 0 0 0 0 0 -4.4714 -2.9582 12.9204 H 0 0 0 0 0 0 -4.8213 -1.2235 11.2272 H 0 0 0 0 0 0 -3.7962 -1.7539 7.6343 H 0 0 0 0 0 0 -4.2012 1.6141 7.3390 H 0 0 0 0 0 0 -5.5501 0.5906 6.8418 H 0 0 0 0 0 0 -1.8300 -1.6674 5.8177 H 0 0 0 0 0 0 -0.2989 -2.9663 4.3884 H 0 0 0 0 0 0 -0.2005 -2.5273 1.9276 H 0 0 0 0 0 0 -3.2141 0.5113 2.3332 H 0 0 0 0 0 0 -1.1347 2.5878 -0.3964 H 0 0 0 0 0 0 -1.7987 2.0195 1.1334 H 0 0 0 0 0 0 0.2404 2.3797 2.3037 H 0 0 0 0 0 0 0.3901 3.6855 1.1273 H 0 0 0 0 0 0 2.3670 1.8394 1.2719 H 0 0 0 0 0 0 1.7739 2.3205 -0.3182 H 0 0 0 0 0 0 1.0620 -0.1871 1.2288 H 0 0 0 0 0 0 1.3872 -0.0331 -0.5006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03391063 > -10.1257 > 7.51949e-05 > 1 > ZINC03391063-1134 $$$$ ZINC03391474 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.8852 -1.8165 -3.1756 C 0 0 0 0 0 0 5.5365 -1.7501 -1.6819 C 0 0 1 0 0 0 6.2947 -1.1277 -1.2004 H 0 0 0 0 0 0 4.1597 -1.0949 -1.4529 C 0 0 0 0 0 0 3.8014 -0.8906 0.0292 C 0 0 0 0 0 0 2.4818 -0.1625 0.1956 C 0 0 0 0 0 0 1.2728 -0.8881 0.2357 C 0 0 0 0 0 0 0.0465 -0.2110 0.3840 C 0 0 0 0 0 0 0.0251 1.1930 0.4916 C 0 0 0 0 0 0 1.2305 1.9201 0.4505 C 0 0 0 0 0 0 2.4571 1.2438 0.3022 C 0 0 0 0 0 0 5.5749 -3.0984 -1.1197 N 0 0 0 0 0 0 6.1857 -3.4541 0.0188 C 0 0 0 0 0 0 6.8131 -2.6705 0.7268 O 0 0 0 0 0 0 6.1079 -4.9142 0.3603 C 0 0 0 0 0 0 4.9391 -5.6660 0.0877 C 0 0 0 0 0 0 4.8757 -7.0314 0.4340 C 0 0 0 0 0 0 5.9766 -7.6449 1.0622 C 0 0 0 0 0 0 7.1404 -6.9059 1.3465 C 0 0 0 0 0 0 7.2007 -5.5403 1.0021 C 0 0 0 0 0 0 5.8909 -9.3772 1.5123 S 0 0 0 0 0 0 4.8407 -10.0159 0.7050 O 0 0 0 0 0 0 7.2564 -9.9217 1.5444 O 0 0 0 0 0 0 5.3162 -9.3075 3.1433 N 0 0 0 0 0 0 6.2594 -9.0023 4.2333 C 0 0 0 0 0 0 6.3748 -10.1874 5.2048 C 0 0 0 0 0 0 5.2615 -10.2357 6.2606 C 0 0 0 0 0 0 3.8483 -10.3671 5.6754 C 0 0 0 0 0 0 3.4225 -9.1438 4.8474 C 0 0 0 0 0 0 3.8611 -9.2013 3.3709 C 0 0 0 0 0 0 6.8710 -2.2572 -3.3307 H 0 0 0 0 0 0 5.1607 -2.4095 -3.7346 H 0 0 0 0 0 0 5.9047 -0.8191 -3.6164 H 0 0 0 0 0 0 3.3795 -1.6832 -1.9376 H 0 0 0 0 0 0 4.1497 -0.1212 -1.9452 H 0 0 0 0 0 0 4.5897 -0.3275 0.5313 H 0 0 0 0 0 0 3.7396 -1.8484 0.5463 H 0 0 0 0 0 0 1.2812 -1.9651 0.1528 H 0 0 0 0 0 0 -0.8782 -0.7688 0.4155 H 0 0 0 0 0 0 -0.9154 1.7123 0.6060 H 0 0 0 0 0 0 1.2147 2.9971 0.5332 H 0 0 0 0 0 0 3.3778 1.8085 0.2706 H 0 0 0 0 0 0 5.1386 -3.8379 -1.6462 H 0 0 0 0 0 0 4.0800 -5.2019 -0.3749 H 0 0 0 0 0 0 3.9891 -7.6137 0.2277 H 0 0 0 0 0 0 7.9770 -7.3912 1.8281 H 0 0 0 0 0 0 8.0906 -4.9684 1.2281 H 0 0 0 0 0 0 7.2448 -8.8176 3.8046 H 0 0 0 0 0 0 5.9849 -8.0765 4.7387 H 0 0 0 0 0 0 7.3303 -10.1156 5.7257 H 0 0 0 0 0 0 6.4135 -11.1246 4.6470 H 0 0 0 0 0 0 5.3163 -9.3474 6.8910 H 0 0 0 0 0 0 5.4474 -11.0822 6.9227 H 0 0 0 0 0 0 3.1501 -10.4848 6.5050 H 0 0 0 0 0 0 3.7634 -11.2777 5.0803 H 0 0 0 0 0 0 3.7503 -8.2189 5.3225 H 0 0 0 0 0 0 2.3329 -9.0947 4.8563 H 0 0 0 0 0 0 3.4955 -8.3135 2.8542 H 0 0 0 0 0 0 3.3787 -10.0504 2.8837 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 12 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC03391474 > 2_S_12_4_1_3 > 3.849 > 0.000105814 > 1 > 2_S_12_4_1_3 > 2_S_12_4_1_3 > ZINC03391474-1135 $$$$ ZINC03392996 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.9123 -2.3218 -5.2737 C 0 0 0 0 0 0 8.6797 -1.0503 -5.6684 S 0 0 0 0 0 0 8.9369 -0.5235 -7.3476 C 0 0 0 0 0 0 9.7046 -1.3077 -8.2348 C 0 0 0 0 0 0 9.9049 -0.8849 -9.5621 C 0 0 0 0 0 0 9.3392 0.3236 -10.0071 C 0 0 0 0 0 0 8.5695 1.1097 -9.1289 C 0 0 0 0 0 0 8.3573 0.6896 -7.7930 C 0 0 0 0 0 0 7.6007 1.4253 -6.8411 N 0 0 0 0 0 0 6.8282 2.5160 -6.9756 C 0 0 0 0 0 0 6.6506 3.1212 -8.0297 O 0 0 0 0 0 0 6.1437 3.0180 -5.7017 C 0 0 0 0 0 0 6.0758 1.9662 -4.7427 O 0 0 0 0 0 0 5.5683 2.2094 -3.5256 C 0 0 0 0 0 0 5.1549 3.3120 -3.1683 O 0 0 0 0 0 0 5.5625 1.0052 -2.6497 C 0 0 0 0 0 0 5.9047 -0.2816 -3.1362 C 0 0 0 0 0 0 5.8871 -1.4018 -2.2803 C 0 0 0 0 0 0 5.5195 -1.2498 -0.9294 C 0 0 0 0 0 0 5.1697 0.0243 -0.4437 C 0 0 0 0 0 0 5.1995 1.1477 -1.2910 C 0 0 0 0 0 0 4.6913 0.2209 1.2720 S 0 0 0 0 0 0 5.0336 1.5863 1.6965 O 0 0 0 0 0 0 5.1801 -0.9428 2.0267 O 0 0 0 0 0 0 2.9599 0.1123 1.2203 N 0 0 0 0 0 0 2.3158 -1.2052 1.0535 C 0 0 0 0 0 0 1.8121 -1.4059 -0.3868 C 0 0 0 0 0 0 0.8973 -0.2534 -0.8179 C 0 0 0 0 0 0 1.6382 1.0802 -0.6650 C 0 0 0 0 0 0 2.1618 1.2712 0.7708 C 0 0 0 0 0 0 9.7365 -3.2263 -5.8560 H 0 0 0 0 0 0 10.9191 -1.9574 -5.4791 H 0 0 0 0 0 0 9.8520 -2.5829 -4.2169 H 0 0 0 0 0 0 10.1435 -2.2393 -7.9157 H 0 0 0 0 0 0 10.4929 -1.4876 -10.2393 H 0 0 0 0 0 0 9.4940 0.6518 -11.0251 H 0 0 0 0 0 0 8.1570 2.0325 -9.5069 H 0 0 0 0 0 0 7.6075 1.0269 -5.9115 H 0 0 0 0 0 0 5.1412 3.3731 -5.9478 H 0 0 0 0 0 0 6.7123 3.8640 -5.3113 H 0 0 0 0 0 0 6.1831 -0.4280 -4.1701 H 0 0 0 0 0 0 6.1557 -2.3768 -2.6613 H 0 0 0 0 0 0 5.5013 -2.0994 -0.2620 H 0 0 0 0 0 0 4.9352 2.1147 -0.8851 H 0 0 0 0 0 0 1.4807 -1.2714 1.7517 H 0 0 0 0 0 0 3.0070 -2.0016 1.3322 H 0 0 0 0 0 0 1.2761 -2.3529 -0.4604 H 0 0 0 0 0 0 2.6571 -1.4807 -1.0714 H 0 0 0 0 0 0 0.5765 -0.3909 -1.8509 H 0 0 0 0 0 0 -0.0054 -0.2479 -0.2056 H 0 0 0 0 0 0 2.4633 1.1227 -1.3748 H 0 0 0 0 0 0 0.9748 1.9056 -0.9261 H 0 0 0 0 0 0 1.3225 1.3957 1.4560 H 0 0 0 0 0 0 2.7494 2.1873 0.8448 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 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03392996 > -17.6523 > 0.000129328 > 1 > ZINC03392996-1136 $$$$ ZINC03395264 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -3.8877 4.8737 1.3530 C 0 0 0 0 0 0 -4.0657 6.0007 0.5306 C 0 0 0 0 0 0 -2.9461 6.6848 0.0193 C 0 0 0 0 0 0 -1.6320 6.2574 0.3286 C 0 0 0 0 0 0 -1.4642 5.1096 1.1493 C 0 0 0 0 0 0 -2.5889 4.4273 1.6587 C 0 0 0 0 0 0 -0.1719 4.6415 1.4591 C 0 0 0 0 0 0 0.9587 5.3100 0.9585 C 0 0 0 0 0 0 0.8020 6.4519 0.1529 C 0 0 0 0 0 0 -0.4876 6.9349 -0.1725 C 0 0 0 0 0 0 -0.6412 8.1259 -0.9349 N 0 0 0 0 0 0 0.0738 8.5091 -2.0090 C 0 0 0 0 0 0 0.9831 7.8421 -2.5002 O 0 0 0 0 0 0 -0.3116 9.8397 -2.6590 C 0 0 0 0 0 0 -0.7132 10.7505 -1.6462 O 0 0 0 0 0 0 -1.4626 11.8097 -1.9490 C 0 0 0 0 0 0 -1.8276 12.1412 -3.0739 O 0 0 0 0 0 0 -1.9521 12.5343 -0.6989 C 0 0 0 0 0 0 -3.2940 12.0659 -0.3372 N 0 0 0 0 0 0 -3.5843 10.8322 0.0932 C 0 0 0 0 0 0 -2.7839 9.9035 0.2100 O 0 0 0 0 0 0 -5.0625 10.6934 0.4603 C 0 0 1 0 0 0 -5.4935 9.8251 -0.0389 H 0 0 0 0 0 0 -5.1801 10.5453 2.0016 C 0 0 0 0 0 0 -6.4738 11.1285 2.5792 C 0 0 0 0 0 0 -6.6153 12.5974 2.1717 C 0 0 0 0 0 0 -6.7631 12.7061 0.6504 C 0 0 0 0 0 0 -5.6381 11.9975 -0.1427 C 0 0 1 0 0 0 -6.0415 11.7700 -1.1307 H 0 0 0 0 0 0 -4.3878 12.8238 -0.4307 C 0 0 0 0 0 0 -4.4213 14.0142 -0.7357 O 0 0 0 0 0 0 -4.7460 4.3465 1.7437 H 0 0 0 0 0 0 -5.0622 6.3381 0.2863 H 0 0 0 0 0 0 -3.1159 7.5341 -0.6226 H 0 0 0 0 0 0 -2.4600 3.5562 2.2845 H 0 0 0 0 0 0 -0.0411 3.7671 2.0799 H 0 0 0 0 0 0 1.9495 4.9513 1.1959 H 0 0 0 0 0 0 1.6857 6.9588 -0.2074 H 0 0 0 0 0 0 -1.3941 8.7445 -0.6501 H 0 0 0 0 0 0 0.5369 10.2472 -3.2107 H 0 0 0 0 0 0 -1.1137 9.6458 -3.3739 H 0 0 0 0 0 0 -1.2642 12.3496 0.1266 H 0 0 0 0 0 0 -1.9478 13.6085 -0.8883 H 0 0 0 0 0 0 -5.1006 9.4904 2.2691 H 0 0 0 0 0 0 -4.3416 11.0339 2.5035 H 0 0 0 0 0 0 -6.4620 11.0440 3.6670 H 0 0 0 0 0 0 -7.3358 10.5551 2.2345 H 0 0 0 0 0 0 -5.7520 13.1718 2.5121 H 0 0 0 0 0 0 -7.4878 13.0365 2.6577 H 0 0 0 0 0 0 -6.8292 13.7568 0.3618 H 0 0 0 0 0 0 -7.7190 12.2671 0.3622 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03395264 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > -15.9498 > 0.000142511 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC03395264-1137 $$$$ ZINC03397314 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.0414 -2.6584 -0.9092 C 0 0 0 0 0 0 -0.2280 -4.0413 -0.9369 C 0 0 0 0 0 0 0.8357 -4.9615 -0.8798 C 0 0 0 0 0 0 2.1641 -4.5075 -0.7844 C 0 0 0 0 0 0 2.4328 -3.1243 -0.7547 C 0 0 0 0 0 0 1.3711 -2.1866 -0.8270 C 0 0 0 0 0 0 1.5539 -0.7762 -0.7885 N 0 0 0 0 0 0 2.6681 -0.0500 -0.9876 C 0 0 0 0 0 0 3.7670 -0.5269 -1.2632 O 0 0 0 0 0 0 2.3940 1.3703 -0.8465 C 0 0 0 0 0 0 3.3777 2.2751 -1.0254 C 0 0 0 0 0 0 3.2546 3.7399 -0.9158 C 0 0 0 0 0 0 2.0266 4.3825 -0.5896 C 0 0 0 0 0 0 1.9425 5.7906 -0.4929 C 0 0 0 0 0 0 3.1074 6.5347 -0.7285 C 0 0 0 0 0 0 4.3011 5.9235 -1.0449 C 0 0 0 0 0 0 4.4096 4.5278 -1.1467 C 0 0 0 0 0 0 5.2617 6.8659 -1.2213 O 0 0 0 0 0 0 4.6307 8.1021 -1.0049 C 0 0 0 0 0 0 3.2783 7.8802 -0.6957 O 0 0 0 0 0 0 0.4981 -6.7213 -0.8980 S 0 0 0 0 0 0 -0.8466 -6.8972 -1.4694 O 0 0 0 0 0 0 1.6518 -7.3730 -1.5374 O 0 0 0 0 0 0 0.4707 -7.0786 0.7351 N 0 0 0 0 0 0 0.3016 -8.2885 1.1581 C 0 0 0 0 0 0 0.1292 -9.4958 0.2010 C 0 0 0 0 0 0 -0.1966 -10.9016 0.7541 C 0 0 0 0 0 0 0.7410 -11.3779 1.8721 C 0 0 0 0 0 0 0.2922 -10.9066 3.2617 C 0 0 0 0 0 0 -0.4274 -9.5507 3.2511 C 0 0 0 0 0 0 0.3117 -8.5310 2.5273 N 0 0 0 0 0 0 -0.7866 -1.9662 -0.9580 H 0 0 0 0 0 0 -1.2436 -4.4038 -1.0030 H 0 0 0 0 0 0 2.9702 -5.2252 -0.7328 H 0 0 0 0 0 0 3.4629 -2.8121 -0.6701 H 0 0 0 0 0 0 0.7195 -0.2365 -0.6319 H 0 0 0 0 0 0 1.3978 1.6974 -0.5968 H 0 0 0 0 0 0 4.3670 1.9128 -1.2754 H 0 0 0 0 0 0 1.1305 3.8110 -0.4083 H 0 0 0 0 0 0 1.0136 6.2825 -0.2459 H 0 0 0 0 0 0 5.3585 4.0765 -1.3966 H 0 0 0 0 0 0 5.1155 8.6201 -0.1766 H 0 0 0 0 0 0 4.7049 8.7130 -1.9054 H 0 0 0 0 0 0 -0.6475 -9.2593 -0.5259 H 0 0 0 0 0 0 1.0524 -9.5872 -0.3722 H 0 0 0 0 0 0 -1.2400 -10.9675 1.0630 H 0 0 0 0 0 0 -0.1117 -11.6000 -0.0793 H 0 0 0 0 0 0 0.7969 -12.4672 1.8719 H 0 0 0 0 0 0 1.7544 -11.0292 1.6672 H 0 0 0 0 0 0 -0.3827 -11.6474 3.6930 H 0 0 0 0 0 0 1.1579 -10.8698 3.9243 H 0 0 0 0 0 0 -1.4271 -9.6413 2.8240 H 0 0 0 0 0 0 -0.5759 -9.2120 4.2770 H 0 0 0 0 0 0 0.5568 -7.7508 3.1179 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 21 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 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 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 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 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 2 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03397314 > 32.7716 > 9.65823e-05 > 1 > ZINC03397314-1138 $$$$ ZINC03397989 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 12.1373 1.4470 -0.2671 C 0 0 0 0 0 0 11.0315 0.9047 -1.1485 C 0 0 0 0 0 0 11.3458 0.2236 -2.3416 C 0 0 0 0 0 0 10.3160 -0.2878 -3.1537 C 0 0 0 0 0 0 8.9689 -0.1123 -2.7811 C 0 0 0 0 0 0 8.6423 0.5872 -1.5951 C 0 0 0 0 0 0 9.6822 1.0813 -0.7781 C 0 0 0 0 0 0 7.2140 0.7758 -1.1751 C 0 0 0 0 0 0 6.8918 0.8217 0.0103 O 0 0 0 0 0 0 6.3431 0.9459 -2.1720 N 0 0 0 0 0 0 4.9031 1.1056 -2.0168 C 0 0 1 0 0 0 4.6338 0.7288 -1.0284 H 0 0 0 0 0 0 4.4875 2.6035 -2.0726 C 0 0 0 0 0 0 4.9639 3.3879 -0.8379 C 0 0 0 0 0 0 4.9300 3.3148 -3.3669 C 0 0 0 0 0 0 4.1800 0.2070 -3.0309 C 0 0 0 0 0 0 4.7280 -0.3391 -3.9888 O 0 0 0 0 0 0 2.8754 0.1254 -2.7430 O 0 0 0 0 0 0 2.0191 -0.6607 -3.5718 C 0 0 0 0 0 0 0.5623 -0.4884 -3.1352 C 0 0 0 0 0 0 -0.3032 -1.1580 -3.6932 O 0 0 0 0 0 0 0.3547 0.4082 -2.1581 N 0 0 0 0 0 0 -0.7844 0.7999 -1.5760 C 0 0 0 0 0 0 -1.9120 0.4094 -1.8740 O 0 0 0 0 0 0 -0.5683 1.8477 -0.5419 C 0 0 0 0 0 0 0.5487 2.1106 0.2100 C 0 0 0 0 0 0 0.2547 3.2041 1.0684 C 0 0 0 0 0 0 -1.0380 3.5738 0.8335 C 0 0 0 0 0 0 -1.5618 2.7467 -0.1473 N 0 0 0 0 0 0 -2.9239 2.8455 -0.6494 C 0 0 0 0 0 0 12.3750 2.4726 -0.5500 H 0 0 0 0 0 0 11.8369 1.4402 0.7812 H 0 0 0 0 0 0 13.0417 0.8452 -0.3606 H 0 0 0 0 0 0 12.3765 0.0835 -2.6344 H 0 0 0 0 0 0 10.5609 -0.8213 -4.0608 H 0 0 0 0 0 0 8.1941 -0.5296 -3.4080 H 0 0 0 0 0 0 9.4358 1.6000 0.1384 H 0 0 0 0 0 0 6.6878 0.8733 -3.1165 H 0 0 0 0 0 0 3.3972 2.6397 -2.0472 H 0 0 0 0 0 0 6.0503 3.4778 -0.8107 H 0 0 0 0 0 0 4.5526 4.3977 -0.8281 H 0 0 0 0 0 0 4.6533 2.8988 0.0862 H 0 0 0 0 0 0 4.5553 2.8085 -4.2569 H 0 0 0 0 0 0 4.5549 4.3384 -3.3970 H 0 0 0 0 0 0 6.0165 3.3659 -3.4465 H 0 0 0 0 0 0 2.2889 -1.7164 -3.5075 H 0 0 0 0 0 0 2.1044 -0.3617 -4.6185 H 0 0 0 0 0 0 1.1826 0.8597 -1.8135 H 0 0 0 0 0 0 1.4842 1.5726 0.1645 H 0 0 0 0 0 0 0.9144 3.6647 1.7905 H 0 0 0 0 0 0 -1.6373 4.3528 1.2847 H 0 0 0 0 0 0 -3.4879 1.9563 -0.3654 H 0 0 0 0 0 0 -3.4216 3.7215 -0.2331 H 0 0 0 0 0 0 -2.9173 2.9339 -1.7362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 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 38 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 15 1 0 0 0 13 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03397989 > 11_S_10_16_13_12 > -40.9857 > 7.0572e-05 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC03397989-1139 $$$$ ZINC03398258 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 4.0488 -9.0957 0.8999 C 0 0 0 0 0 0 5.1028 -9.0152 1.8297 C 0 0 0 0 0 0 5.9732 -7.9082 1.8148 C 0 0 0 0 0 0 5.7975 -6.8777 0.8664 C 0 0 0 0 0 0 4.7330 -6.9594 -0.0583 C 0 0 0 0 0 0 3.8634 -8.0667 -0.0428 C 0 0 0 0 0 0 6.7471 -5.6898 0.8538 C 0 0 0 0 0 0 7.2743 -5.4113 -0.4756 N 0 0 0 0 0 0 8.2543 -6.0449 -1.1518 C 0 0 0 0 0 0 8.5229 -5.5063 -2.3421 N 0 0 0 0 0 0 7.6382 -4.4623 -2.4769 N 0 0 0 0 0 0 6.9221 -4.4467 -1.3504 C 0 0 0 0 0 0 5.6334 -3.2886 -1.0099 S 0 0 0 0 0 0 5.7082 -2.3035 -2.5484 C 0 0 0 0 0 0 4.6869 -1.1686 -2.6329 C 0 0 0 0 0 0 4.7908 -0.3425 -3.5355 O 0 0 0 0 0 0 3.7285 -1.1527 -1.6896 N 0 0 0 0 0 0 2.6481 -0.2493 -1.4913 C 0 0 0 0 0 0 2.2048 0.6784 -2.4650 C 0 0 0 0 0 0 1.1125 1.5250 -2.1950 C 0 0 0 0 0 0 0.4440 1.4544 -0.9596 C 0 0 0 0 0 0 0.8904 0.5383 0.0270 C 0 0 0 0 0 0 1.9756 -0.3142 -0.2518 C 0 0 0 0 0 0 0.2772 0.4553 1.2567 O 0 0 0 0 0 0 -0.5528 1.5673 1.5749 C 0 0 0 0 0 0 -1.4449 1.9035 0.3697 C 0 0 0 0 0 0 -0.6300 2.2843 -0.7331 O 0 0 0 0 0 0 9.0056 -7.2105 -0.5900 C 0 0 0 0 0 0 9.4919 -8.3304 -1.4850 C 0 0 0 0 0 0 8.3716 -8.5821 -0.5108 C 0 0 0 0 0 0 3.3809 -9.9451 0.9111 H 0 0 0 0 0 0 5.2427 -9.8037 2.5552 H 0 0 0 0 0 0 6.7782 -7.8596 2.5339 H 0 0 0 0 0 0 4.5771 -6.1775 -0.7874 H 0 0 0 0 0 0 3.0530 -8.1268 -0.7551 H 0 0 0 0 0 0 7.5875 -5.8675 1.5253 H 0 0 0 0 0 0 6.2286 -4.8128 1.2404 H 0 0 0 0 0 0 5.5541 -2.9598 -3.4057 H 0 0 0 0 0 0 6.7058 -1.8744 -2.6507 H 0 0 0 0 0 0 3.8375 -1.8790 -0.9965 H 0 0 0 0 0 0 2.6774 0.7559 -3.4323 H 0 0 0 0 0 0 0.7785 2.2261 -2.9453 H 0 0 0 0 0 0 2.2931 -1.0121 0.5084 H 0 0 0 0 0 0 -1.1637 1.3155 2.4418 H 0 0 0 0 0 0 0.0644 2.4234 1.8514 H 0 0 0 0 0 0 -2.0645 1.0486 0.0949 H 0 0 0 0 0 0 -2.1177 2.7261 0.6121 H 0 0 0 0 0 0 9.6574 -6.8941 0.2216 H 0 0 0 0 0 0 9.2371 -8.2781 -2.5422 H 0 0 0 0 0 0 10.4647 -8.7630 -1.2617 H 0 0 0 0 0 0 8.5891 -9.1857 0.3676 H 0 0 0 0 0 0 7.3693 -8.6992 -0.9198 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 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 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 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 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 28 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03398258 > 3.12456 > 0.000100634 > 1 > ZINC03398258-1140 $$$$ ZINC03398735 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 11.6276 -5.2657 -1.0643 C 0 0 0 0 0 0 11.0912 -4.9512 -2.3404 O 0 0 0 0 0 0 9.9819 -4.1349 -2.4167 C 0 0 0 0 0 0 9.4911 -3.4099 -1.2994 C 0 0 0 0 0 0 8.3700 -2.5654 -1.4186 C 0 0 0 0 0 0 7.7079 -2.4282 -2.6574 C 0 0 0 0 0 0 8.1938 -3.1367 -3.7740 C 0 0 0 0 0 0 9.3142 -3.9849 -3.6609 C 0 0 0 0 0 0 9.8363 -4.8544 -5.1583 S 0 0 0 0 0 0 10.5162 -6.1097 -4.8066 O 0 0 0 0 0 0 8.7090 -4.8654 -6.1033 O 0 0 0 0 0 0 11.0275 -3.8010 -5.8352 N 0 0 0 0 0 0 10.6420 -2.5396 -6.4728 C 0 0 0 0 0 0 11.7476 -1.5510 -6.0936 C 0 0 0 0 0 0 12.9657 -2.4411 -5.8583 C 0 0 0 0 0 0 12.3674 -3.7123 -5.2545 C 0 0 0 0 0 0 6.5354 -1.5078 -2.8169 C 0 0 0 0 0 0 6.3673 -0.8697 -3.8521 O 0 0 0 0 0 0 5.6792 -1.4824 -1.7905 N 0 0 0 0 0 0 4.4656 -0.6761 -1.7717 C 0 0 0 0 0 0 3.6563 -0.9261 -0.4914 C 0 0 0 0 0 0 2.3932 -0.0887 -0.4455 C 0 0 0 0 0 0 1.1967 -0.5782 -1.0097 C 0 0 0 0 0 0 0.0242 0.2004 -0.9658 C 0 0 0 0 0 0 0.0365 1.4704 -0.3588 C 0 0 0 0 0 0 1.2448 1.9764 0.1882 C 0 0 0 0 0 0 2.4115 1.1891 0.1523 C 0 0 0 0 0 0 1.3023 3.2248 0.7646 O 0 0 0 0 0 0 0.2036 4.0703 0.4425 C 0 0 0 0 0 0 -1.1096 3.2878 0.6003 C 0 0 0 0 0 0 -1.1291 2.2009 -0.3183 O 0 0 0 0 0 0 12.0664 -4.3875 -0.5893 H 0 0 0 0 0 0 10.8719 -5.6969 -0.4062 H 0 0 0 0 0 0 12.4199 -6.0048 -1.1830 H 0 0 0 0 0 0 9.9699 -3.4729 -0.3344 H 0 0 0 0 0 0 8.0371 -2.0084 -0.5543 H 0 0 0 0 0 0 7.7032 -3.0313 -4.7318 H 0 0 0 0 0 0 10.5926 -2.6942 -7.5514 H 0 0 0 0 0 0 9.6594 -2.2058 -6.1371 H 0 0 0 0 0 0 11.4805 -1.0377 -5.1688 H 0 0 0 0 0 0 11.9164 -0.7942 -6.8603 H 0 0 0 0 0 0 13.7139 -1.9785 -5.2141 H 0 0 0 0 0 0 13.4415 -2.6765 -6.8115 H 0 0 0 0 0 0 12.2901 -3.6213 -4.1715 H 0 0 0 0 0 0 12.9459 -4.6094 -5.4796 H 0 0 0 0 0 0 5.8720 -2.0843 -1.0067 H 0 0 0 0 0 0 3.8602 -0.9110 -2.6496 H 0 0 0 0 0 0 4.7342 0.3793 -1.8484 H 0 0 0 0 0 0 4.2605 -0.7007 0.3886 H 0 0 0 0 0 0 3.3829 -1.9798 -0.4167 H 0 0 0 0 0 0 1.1700 -1.5520 -1.4775 H 0 0 0 0 0 0 -0.8927 -0.1783 -1.3926 H 0 0 0 0 0 0 3.3232 1.5810 0.5786 H 0 0 0 0 0 0 0.2147 4.9330 1.1086 H 0 0 0 0 0 0 0.3111 4.4463 -0.5760 H 0 0 0 0 0 0 -1.2183 2.9138 1.6194 H 0 0 0 0 0 0 -1.9640 3.9344 0.4001 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 17 1 0 0 0 7 8 1 0 0 0 7 37 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 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03398735 > 27.8262 > 9.42885e-05 > 1 > ZINC03398735-1141 $$$$ ZINC03399009 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.7791 -2.6315 1.1338 C 0 0 0 0 0 0 3.7250 -1.7889 0.5732 N 0 0 0 0 0 0 2.5634 -2.5272 0.0831 C 0 0 0 0 0 0 3.8216 -0.4349 0.5094 C 0 0 0 0 0 0 4.8032 0.2616 1.2539 C 0 0 0 0 0 0 4.9015 1.6654 1.1889 C 0 0 0 0 0 0 4.0143 2.4113 0.3863 C 0 0 0 0 0 0 3.0430 1.7233 -0.3753 C 0 0 0 0 0 0 2.9466 0.3191 -0.3086 C 0 0 0 0 0 0 4.1419 3.9066 0.3209 C 0 0 0 0 0 0 5.2417 4.4437 0.4326 O 0 0 0 0 0 0 2.9708 4.5591 0.2250 N 0 0 0 0 0 0 2.7145 5.9535 0.1222 C 0 0 0 0 0 0 1.3861 6.3815 0.3436 C 0 0 0 0 0 0 1.0480 7.7460 0.2450 C 0 0 0 0 0 0 2.0406 8.6902 -0.0788 C 0 0 0 0 0 0 3.3651 8.2772 -0.3146 C 0 0 0 0 0 0 3.7025 6.9123 -0.2176 C 0 0 0 0 0 0 1.6127 10.4245 -0.2215 S 0 0 0 0 0 0 0.3593 10.6227 0.5236 O 0 0 0 0 0 0 2.8103 11.1938 0.1505 O 0 0 0 0 0 0 1.3255 10.5693 -1.8622 N 0 0 0 0 0 0 1.0281 11.7083 -2.3968 C 0 0 0 0 0 0 0.9309 13.0204 -1.5770 C 0 0 0 0 0 0 0.4513 14.3318 -2.2391 C 0 0 0 0 0 0 1.1872 14.6951 -3.5362 C 0 0 0 0 0 0 0.5655 14.0350 -4.7741 C 0 0 0 0 0 0 -0.0695 12.6665 -4.4904 C 0 0 0 0 0 0 0.8227 11.7744 -3.7705 N 0 0 0 0 0 0 4.7626 -2.5888 2.2235 H 0 0 0 0 0 0 4.6720 -3.6753 0.8363 H 0 0 0 0 0 0 5.7613 -2.3028 0.7910 H 0 0 0 0 0 0 1.6367 -2.0312 0.3748 H 0 0 0 0 0 0 2.5889 -2.5995 -1.0049 H 0 0 0 0 0 0 2.5219 -3.5398 0.4865 H 0 0 0 0 0 0 5.4942 -0.2656 1.8933 H 0 0 0 0 0 0 5.6634 2.1739 1.7634 H 0 0 0 0 0 0 2.3736 2.2594 -1.0317 H 0 0 0 0 0 0 2.1980 -0.1694 -0.9131 H 0 0 0 0 0 0 2.1644 3.9588 0.2741 H 0 0 0 0 0 0 0.6132 5.6705 0.5973 H 0 0 0 0 0 0 0.0337 8.0763 0.4171 H 0 0 0 0 0 0 4.1149 9.0122 -0.5699 H 0 0 0 0 0 0 4.7259 6.6286 -0.4139 H 0 0 0 0 0 0 0.2827 12.8499 -0.7176 H 0 0 0 0 0 0 1.9214 13.2175 -1.1654 H 0 0 0 0 0 0 -0.6281 14.3204 -2.3911 H 0 0 0 0 0 0 0.6194 15.1331 -1.5187 H 0 0 0 0 0 0 1.1830 15.7769 -3.6757 H 0 0 0 0 0 0 2.2372 14.4119 -3.4477 H 0 0 0 0 0 0 -0.2048 14.6901 -5.1833 H 0 0 0 0 0 0 1.3252 13.9452 -5.5517 H 0 0 0 0 0 0 -0.9989 12.7748 -3.9297 H 0 0 0 0 0 0 -0.3486 12.1949 -5.4332 H 0 0 0 0 0 0 1.0209 10.9350 -4.2937 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03399009 > 29.8995 > 6.93979e-05 > 1 > ZINC03399009-1142 $$$$ ZINC03399718 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.3474 6.2658 8.2871 C 0 0 0 0 0 0 4.0097 7.3178 7.3828 C 0 0 0 0 0 0 3.2345 8.5734 7.3093 N 0 0 0 0 0 0 1.8016 8.4807 6.9563 C 0 0 0 0 0 0 1.5598 7.7585 5.6193 C 0 0 0 0 0 0 4.0843 10.0569 6.9906 S 0 0 0 0 0 0 5.3904 9.9723 7.6607 O 0 0 0 0 0 0 3.1644 11.1669 7.2794 O 0 0 0 0 0 0 4.3582 9.9861 5.2214 C 0 0 0 0 0 0 3.4897 10.6667 4.3474 C 0 0 0 0 0 0 3.6979 10.5907 2.9560 C 0 0 0 0 0 0 4.7759 9.8321 2.4369 C 0 0 0 0 0 0 5.6544 9.1743 3.3257 C 0 0 0 0 0 0 5.4442 9.2466 4.7170 C 0 0 0 0 0 0 5.0505 9.7271 1.0496 N 0 0 0 0 0 0 4.2042 9.8100 0.0089 C 0 0 0 0 0 0 3.0008 10.0324 0.1107 O 0 0 0 0 0 0 4.8110 9.5980 -1.3844 C 0 0 0 0 0 0 6.0491 8.7360 -1.3472 C 0 0 0 0 0 0 7.3203 9.0971 -1.7331 C 0 0 0 0 0 0 8.2213 8.0808 -1.5621 O 0 0 0 0 0 0 7.5150 7.0048 -1.0684 C 0 0 0 0 0 0 6.1517 7.3660 -0.9214 C 0 0 0 0 0 0 5.2768 6.3786 -0.4146 C 0 0 0 0 0 0 5.7552 5.0943 -0.0731 C 0 0 0 0 0 0 7.1203 4.7683 -0.2326 C 0 0 0 0 0 0 8.0138 5.7362 -0.7347 C 0 0 0 0 0 0 7.6192 3.3870 0.1382 C 0 0 0 0 0 0 3.1559 6.6706 9.2815 H 0 0 0 0 0 0 2.4035 5.9045 7.8806 H 0 0 0 0 0 0 3.9988 5.3999 8.4062 H 0 0 0 0 0 0 4.1694 6.9240 6.3788 H 0 0 0 0 0 0 5.0002 7.5332 7.7852 H 0 0 0 0 0 0 1.2640 7.9767 7.7594 H 0 0 0 0 0 0 1.3726 9.4824 6.9103 H 0 0 0 0 0 0 1.8707 6.7150 5.6540 H 0 0 0 0 0 0 0.4986 7.7684 5.3699 H 0 0 0 0 0 0 2.0892 8.2384 4.7973 H 0 0 0 0 0 0 2.6664 11.2396 4.7489 H 0 0 0 0 0 0 3.0235 11.1254 2.3027 H 0 0 0 0 0 0 6.4894 8.6008 2.9490 H 0 0 0 0 0 0 6.1076 8.7417 5.4041 H 0 0 0 0 0 0 5.9828 9.4428 0.7880 H 0 0 0 0 0 0 5.0262 10.5765 -1.8145 H 0 0 0 0 0 0 4.0544 9.1412 -2.0239 H 0 0 0 0 0 0 7.7372 10.0120 -2.1327 H 0 0 0 0 0 0 4.2299 6.6129 -0.2875 H 0 0 0 0 0 0 5.0648 4.3557 0.3121 H 0 0 0 0 0 0 9.0632 5.5226 -0.8681 H 0 0 0 0 0 0 7.8495 3.3421 1.2029 H 0 0 0 0 0 0 6.8650 2.6307 -0.0821 H 0 0 0 0 0 0 8.5209 3.1317 -0.4193 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03399718 > -5.9473 > 8.08609e-05 > 1 > ZINC03399718-1143 $$$$ ZINC03400169 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.4215 14.4975 3.4201 C 0 0 0 0 0 0 0.2034 13.6870 3.5250 N 0 0 0 0 0 0 0.2050 12.6963 4.6088 C 0 0 0 0 0 0 -0.6525 13.3144 2.0683 S 0 0 0 0 0 0 -0.6707 14.5355 1.2497 O 0 0 0 0 0 0 -1.9024 12.6443 2.4537 O 0 0 0 0 0 0 0.4132 12.1112 1.2734 C 0 0 0 0 0 0 1.2425 12.5012 0.2099 C 0 0 0 0 0 0 2.0855 11.5510 -0.3942 C 0 0 0 0 0 0 2.1145 10.2086 0.0536 C 0 0 0 0 0 0 1.2528 9.8104 1.1269 C 0 0 0 0 0 0 0.4144 10.7810 1.7231 C 0 0 0 0 0 0 1.1740 8.4085 1.6818 C 0 0 0 0 0 0 0.8947 8.2303 2.8679 O 0 0 0 0 0 0 1.3495 7.4263 0.7848 N 0 0 0 0 0 0 1.3596 6.0193 0.9687 C 0 0 0 0 0 0 0.6800 5.3677 2.0251 C 0 0 0 0 0 0 0.7199 3.9646 2.1366 C 0 0 0 0 0 0 1.4303 3.1973 1.1923 C 0 0 0 0 0 0 1.4728 1.7921 1.3017 C 0 0 0 0 0 0 2.1826 1.0312 0.3524 C 0 0 0 0 0 0 2.8511 1.6722 -0.7087 C 0 0 0 0 0 0 2.8114 3.0757 -0.8228 C 0 0 0 0 0 0 2.1026 3.8423 0.1256 C 0 0 0 0 0 0 2.0594 5.2472 0.0173 C 0 0 0 0 0 0 2.9832 9.3656 -0.5547 N 0 0 0 0 0 0 3.1228 9.2178 -2.0004 C 0 0 0 0 0 0 4.2838 8.2495 -2.2115 C 0 0 0 0 0 0 5.1801 8.5269 -1.0117 C 0 0 0 0 0 0 4.1898 8.8662 0.1022 C 0 0 0 0 0 0 1.2475 15.3583 2.7729 H 0 0 0 0 0 0 1.7239 14.8720 4.3983 H 0 0 0 0 0 0 2.2365 13.9084 2.9989 H 0 0 0 0 0 0 0.8970 11.8834 4.3873 H 0 0 0 0 0 0 0.4957 13.1573 5.5529 H 0 0 0 0 0 0 -0.7924 12.2741 4.7395 H 0 0 0 0 0 0 1.2325 13.5260 -0.1315 H 0 0 0 0 0 0 2.7323 11.8759 -1.1953 H 0 0 0 0 0 0 -0.2464 10.5092 2.5346 H 0 0 0 0 0 0 1.6917 7.7796 -0.1012 H 0 0 0 0 0 0 0.1162 5.9251 2.7585 H 0 0 0 0 0 0 0.1987 3.4827 2.9507 H 0 0 0 0 0 0 0.9621 1.2927 2.1122 H 0 0 0 0 0 0 2.2134 -0.0454 0.4387 H 0 0 0 0 0 0 3.3946 1.0866 -1.4361 H 0 0 0 0 0 0 3.3273 3.5579 -1.6401 H 0 0 0 0 0 0 2.5737 5.7328 -0.7985 H 0 0 0 0 0 0 2.2028 8.8495 -2.4571 H 0 0 0 0 0 0 3.3581 10.1796 -2.4573 H 0 0 0 0 0 0 4.7893 8.3958 -3.1667 H 0 0 0 0 0 0 3.9235 7.2210 -2.1760 H 0 0 0 0 0 0 5.8114 9.3926 -1.2172 H 0 0 0 0 0 0 5.8313 7.6893 -0.7591 H 0 0 0 0 0 0 4.6058 9.6032 0.7915 H 0 0 0 0 0 0 3.9585 7.9713 0.6809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 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 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 24 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 47 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03400169 > 24.4116 > 7.98365e-05 > 1 > ZINC03400169-1144 $$$$ ZINC03400433 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.0596 2.9216 3.6886 C 0 0 0 0 0 0 -0.7137 3.0348 2.2181 C 0 0 0 0 0 0 -0.5786 1.8721 1.4323 C 0 0 0 0 0 0 -0.2443 1.9764 0.0685 C 0 0 0 0 0 0 -0.0479 3.2434 -0.5142 C 0 0 0 0 0 0 -0.1875 4.4131 0.2625 C 0 0 0 0 0 0 -0.5140 4.3022 1.6322 C 0 0 0 0 0 0 0.0117 5.7216 -0.3562 C 0 0 0 0 0 0 1.0781 5.9897 -1.1179 N 0 0 0 0 0 0 0.9452 7.2991 -1.5159 N 0 0 0 0 0 0 -0.1979 7.7175 -0.9747 C 0 0 0 0 0 0 -0.8291 6.7758 -0.2473 N 0 0 0 0 0 0 -2.0983 6.8761 0.4568 C 0 0 0 0 0 0 -0.8324 9.3508 -1.1608 S 0 0 0 0 0 0 -0.2519 9.6737 -2.8536 C 0 0 0 0 0 0 -0.7426 11.0085 -3.3984 C 0 0 0 0 0 0 -1.3765 11.0212 -4.4501 O 0 0 0 0 0 0 -0.4167 12.0792 -2.6580 N 0 0 0 0 0 0 -0.7285 13.3704 -2.8515 C 0 0 0 0 0 0 -1.4083 13.8298 -3.7680 O 0 0 0 0 0 0 -0.1418 14.2717 -1.8011 C 0 0 0 0 0 0 1.2553 14.2456 -1.5803 C 0 0 0 0 0 0 1.8463 15.0853 -0.6192 C 0 0 0 0 0 0 1.0419 15.9606 0.1296 C 0 0 0 0 0 0 -0.3488 15.9969 -0.0826 C 0 0 0 0 0 0 -0.9591 15.1570 -1.0496 C 0 0 0 0 0 0 -2.3222 15.1359 -1.2622 O 0 0 0 0 0 0 -3.1068 16.1974 -0.7391 C 0 0 0 0 0 0 -0.1494 2.8421 4.2836 H 0 0 0 0 0 0 -1.6173 3.7948 4.0280 H 0 0 0 0 0 0 -1.6711 2.0387 3.8779 H 0 0 0 0 0 0 -0.7237 0.8955 1.8722 H 0 0 0 0 0 0 -0.1347 1.0842 -0.5310 H 0 0 0 0 0 0 0.2135 3.3213 -1.5603 H 0 0 0 0 0 0 -0.6021 5.1936 2.2358 H 0 0 0 0 0 0 -1.9337 7.2830 1.4544 H 0 0 0 0 0 0 -2.7825 7.5278 -0.0870 H 0 0 0 0 0 0 -2.5653 5.8944 0.5395 H 0 0 0 0 0 0 0.8379 9.6545 -2.8854 H 0 0 0 0 0 0 -0.6011 8.8715 -3.5057 H 0 0 0 0 0 0 0.1072 11.8968 -1.8221 H 0 0 0 0 0 0 1.8866 13.5941 -2.1680 H 0 0 0 0 0 0 2.9157 15.0653 -0.4629 H 0 0 0 0 0 0 1.4914 16.6090 0.8679 H 0 0 0 0 0 0 -0.9307 16.6775 0.5195 H 0 0 0 0 0 0 -4.1243 16.1113 -1.1203 H 0 0 0 0 0 0 -3.1588 16.1546 0.3493 H 0 0 0 0 0 0 -2.7215 17.1706 -1.0468 H 0 0 0 0 0 0 1 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 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 36 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 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 26 2 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 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03400433 > 0.118271 > 7.27766e-05 > 1 > ZINC03400433-1145 $$$$ ZINC03400598 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.2289 -0.0033 12.2206 C 0 0 0 0 0 0 -1.8515 -1.0433 11.2683 C 0 0 0 0 0 0 -3.2639 -1.3768 11.7958 C 0 0 0 0 0 0 -1.0178 -2.3391 11.3098 C 0 0 0 0 0 0 -1.8630 -0.4851 9.8335 C 0 0 0 0 0 0 -0.6418 -0.1343 9.2131 C 0 0 0 0 0 0 -0.6089 0.3763 7.9018 C 0 0 0 0 0 0 -1.8073 0.5435 7.1709 C 0 0 0 0 0 0 -3.0299 0.2060 7.7858 C 0 0 0 0 0 0 -3.0590 -0.3047 9.0978 C 0 0 0 0 0 0 -1.8624 1.0695 5.8516 N 0 0 0 0 0 0 -0.8787 1.2099 4.9471 C 0 0 0 0 0 0 0.2696 0.7943 5.0769 O 0 0 0 0 0 0 -1.3052 1.8464 3.6562 C 0 0 0 0 0 0 -2.2251 2.9204 3.6331 C 0 0 0 0 0 0 -2.5968 3.5239 2.4132 C 0 0 0 0 0 0 -2.0390 3.0849 1.1840 C 0 0 0 0 0 0 -1.1359 2.0000 1.2286 C 0 0 0 0 0 0 -0.7563 1.3927 2.4392 C 0 0 0 0 0 0 -0.4927 1.3695 -0.3135 S 0 0 0 0 0 0 -0.4746 -0.0975 -0.2078 O 0 0 0 0 0 0 0.7658 2.0849 -0.5737 O 0 0 0 0 0 0 -1.6247 1.8221 -1.4516 N 0 0 0 0 0 0 -2.3304 2.8782 -1.2195 C 0 0 0 0 0 0 -2.3688 3.6232 -0.0242 N 0 0 0 0 0 0 -2.7804 5.0376 -0.1039 C 0 0 0 0 0 0 -1.8349 5.9251 -0.9414 C 0 0 0 0 0 0 -1.5234 5.4172 -2.3613 C 0 0 0 0 0 0 -2.6967 4.6914 -3.0521 C 0 0 0 0 0 0 -3.2088 3.4009 -2.3591 C 0 0 0 0 0 0 -1.7869 0.9335 12.1978 H 0 0 0 0 0 0 -1.2257 -0.3581 13.2518 H 0 0 0 0 0 0 -0.1960 0.2271 11.9600 H 0 0 0 0 0 0 -3.7547 -2.1336 11.1826 H 0 0 0 0 0 0 -3.2238 -1.7703 12.8121 H 0 0 0 0 0 0 -3.9034 -0.4938 11.8231 H 0 0 0 0 0 0 0.0206 -2.1701 11.0250 H 0 0 0 0 0 0 -1.0072 -2.7755 12.3091 H 0 0 0 0 0 0 -1.4232 -3.0885 10.6290 H 0 0 0 0 0 0 0.2921 -0.2538 9.7414 H 0 0 0 0 0 0 0.3515 0.6364 7.4824 H 0 0 0 0 0 0 -3.9630 0.3274 7.2557 H 0 0 0 0 0 0 -4.0212 -0.5529 9.5171 H 0 0 0 0 0 0 -2.7736 1.3437 5.5262 H 0 0 0 0 0 0 -2.6479 3.2993 4.5532 H 0 0 0 0 0 0 -3.3286 4.3160 2.4514 H 0 0 0 0 0 0 -0.0509 0.5726 2.4213 H 0 0 0 0 0 0 -2.8218 5.5063 0.8758 H 0 0 0 0 0 0 -3.8002 5.1081 -0.4824 H 0 0 0 0 0 0 -0.8947 6.0662 -0.4060 H 0 0 0 0 0 0 -2.2832 6.9167 -1.0147 H 0 0 0 0 0 0 -0.6571 4.7531 -2.3282 H 0 0 0 0 0 0 -1.2038 6.2591 -2.9770 H 0 0 0 0 0 0 -2.3731 4.4275 -4.0600 H 0 0 0 0 0 0 -3.5283 5.3834 -3.1887 H 0 0 0 0 0 0 -3.3173 2.6180 -3.1120 H 0 0 0 0 0 0 -4.2208 3.5524 -1.9831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03400598 > 26.5008 > 9.71787e-05 > 1 > ZINC03400598-1146 $$$$ ZINC03401531 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.4058 -6.6038 -3.5658 C 0 0 0 0 0 0 -3.4445 -6.2022 -2.4995 C 0 0 0 0 0 0 -3.4086 -7.2302 -1.3491 C 0 0 0 0 0 0 -3.2429 -4.7430 -1.9943 C 0 0 1 0 0 0 -2.2337 -4.6364 -1.5928 H 0 0 0 0 0 0 -3.4533 -3.7054 -3.1210 C 0 0 0 0 0 0 -4.2680 -3.8191 -4.0364 O 0 0 0 0 0 0 -2.6868 -2.6355 -2.9038 O 0 0 0 0 0 0 -2.8427 -1.4675 -3.6963 C 0 0 0 0 0 0 -2.1611 -0.2836 -3.0044 C 0 0 0 0 0 0 -1.7843 0.6622 -3.6939 O 0 0 0 0 0 0 -2.0440 -0.3492 -1.6632 N 0 0 0 0 0 0 -1.4775 0.5833 -0.7501 C 0 0 0 0 0 0 -0.6398 1.6663 -1.1399 C 0 0 0 0 0 0 -0.0998 2.5479 -0.1778 C 0 0 0 0 0 0 -0.4035 2.3281 1.1753 C 0 0 0 0 0 0 -1.2111 1.2698 1.5656 C 0 0 0 0 0 0 -1.7570 0.3825 0.6230 C 0 0 0 0 0 0 -1.3896 1.2303 3.0582 C 0 0 0 0 0 0 -0.7418 2.5506 3.5412 C 0 0 0 0 0 0 0.0628 3.1353 2.3550 C 0 0 0 0 0 0 -4.1952 -4.4732 -0.9181 N 0 0 0 0 0 0 -4.1662 -3.4314 -0.0803 C 0 0 0 0 0 0 -3.2910 -2.5664 -0.1054 O 0 0 0 0 0 0 -5.2751 -3.3705 0.8895 C 0 0 0 0 0 0 -5.5608 -2.4451 1.8557 C 0 0 0 0 0 0 -6.7531 -2.8816 2.4987 C 0 0 0 0 0 0 -7.1107 -4.0446 1.8777 C 0 0 0 0 0 0 -6.2213 -4.3577 0.8948 O 0 0 0 0 0 0 -1.3890 -6.5295 -3.1785 H 0 0 0 0 0 0 -2.5584 -7.6317 -3.8966 H 0 0 0 0 0 0 -2.4689 -5.9764 -4.4555 H 0 0 0 0 0 0 -4.4296 -6.2747 -2.9653 H 0 0 0 0 0 0 -4.2183 -7.0818 -0.6347 H 0 0 0 0 0 0 -3.5095 -8.2478 -1.7281 H 0 0 0 0 0 0 -2.4678 -7.1757 -0.7999 H 0 0 0 0 0 0 -3.8959 -1.2161 -3.8355 H 0 0 0 0 0 0 -2.4028 -1.6240 -4.6824 H 0 0 0 0 0 0 -2.4449 -1.1831 -1.2418 H 0 0 0 0 0 0 -0.3878 1.8400 -2.1744 H 0 0 0 0 0 0 0.5338 3.3688 -0.4797 H 0 0 0 0 0 0 -2.3807 -0.4347 0.9531 H 0 0 0 0 0 0 -2.4430 1.1620 3.3319 H 0 0 0 0 0 0 -0.8667 0.3616 3.4594 H 0 0 0 0 0 0 -1.5407 3.2511 3.7878 H 0 0 0 0 0 0 -0.1401 2.4244 4.4415 H 0 0 0 0 0 0 1.1346 2.9871 2.4908 H 0 0 0 0 0 0 -0.1279 4.1992 2.2102 H 0 0 0 0 0 0 -4.9821 -5.0960 -0.8239 H 0 0 0 0 0 0 -4.9745 -1.5617 2.0647 H 0 0 0 0 0 0 -7.2823 -2.4047 3.3113 H 0 0 0 0 0 0 -7.9277 -4.7413 2.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 22 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 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 M END > ZINC03401531 > 4_S_22_6_2_5 > -9.96817 > 7.44678e-05 > 1 > 4_S_22_6_2_5 > 4_S_22_6_2_5 > ZINC03401531-1147 $$$$ ZINC03402641 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 14.8618 -6.9967 9.4049 C 0 0 0 0 0 0 13.4427 -6.4697 9.3380 C 0 0 0 0 0 0 12.6405 -6.4508 10.4948 C 0 0 0 0 0 0 11.3249 -5.9584 10.4292 C 0 0 0 0 0 0 10.8040 -5.4812 9.2089 C 0 0 0 0 0 0 11.5988 -5.4923 8.0404 C 0 0 0 0 0 0 12.9244 -5.9910 8.1175 C 0 0 0 0 0 0 11.0253 -5.0096 6.8833 O 0 0 0 0 0 0 11.8082 -5.0101 5.6922 C 0 0 0 0 0 0 10.9609 -4.4434 4.5975 C 0 0 0 0 0 0 9.7026 -4.0341 4.8053 N 0 0 0 0 0 0 9.1947 -4.0534 5.6738 H 0 0 0 0 0 0 9.3105 -3.6067 3.6031 C 0 0 0 0 0 0 10.2634 -3.7361 2.6760 N 0 0 0 0 0 0 11.3517 -4.2873 3.3308 N 0 0 0 0 0 0 7.6964 -2.9607 3.3488 S 0 0 0 0 0 0 7.8605 -2.4830 1.5918 C 0 0 0 0 0 0 6.6139 -1.8422 0.9807 C 0 0 0 0 0 0 6.6934 -1.3325 -0.1337 O 0 0 0 0 0 0 5.4947 -1.8773 1.7255 N 0 0 0 0 0 0 4.1927 -1.3764 1.4496 C 0 0 0 0 0 0 3.7438 -1.0216 0.1442 C 0 0 0 0 0 0 2.4304 -0.5436 -0.0667 C 0 0 0 0 0 0 1.5838 -0.4363 1.0462 C 0 0 0 0 0 0 2.0065 -0.7858 2.3105 C 0 0 0 0 0 0 3.3049 -1.2634 2.5482 C 0 0 0 0 0 0 0.9976 -0.5917 3.1976 O 0 0 0 0 0 0 -0.0838 -0.1010 2.4466 C 0 0 0 0 0 0 0.2963 -0.0115 1.0976 O 0 0 0 0 0 0 9.3834 -4.9533 9.1545 C 0 0 0 0 0 0 15.1148 -7.5450 8.4969 H 0 0 0 0 0 0 15.5650 -6.1710 9.5159 H 0 0 0 0 0 0 14.9908 -7.6726 10.2508 H 0 0 0 0 0 0 13.0286 -6.8123 11.4365 H 0 0 0 0 0 0 10.7184 -5.9493 11.3232 H 0 0 0 0 0 0 13.5683 -6.0173 7.2520 H 0 0 0 0 0 0 12.1087 -6.0224 5.4177 H 0 0 0 0 0 0 12.6993 -4.3909 5.8051 H 0 0 0 0 0 0 8.1130 -3.3640 1.0008 H 0 0 0 0 0 0 8.6902 -1.7825 1.4884 H 0 0 0 0 0 0 5.6359 -2.2827 2.6395 H 0 0 0 0 0 0 4.3882 -1.1139 -0.7169 H 0 0 0 0 0 0 2.0871 -0.2716 -1.0535 H 0 0 0 0 0 0 3.6044 -1.5284 3.5509 H 0 0 0 0 0 0 -0.3658 0.8869 2.8129 H 0 0 0 0 0 0 -0.9340 -0.7775 2.5427 H 0 0 0 0 0 0 8.7931 -5.5350 8.4463 H 0 0 0 0 0 0 8.8968 -5.0091 10.1284 H 0 0 0 0 0 0 9.3816 -3.9116 8.8333 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 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 41 1 0 0 0 21 26 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC03402641 > -9.45061 > 0.000166371 > 1 > ZINC03402641-1148 $$$$ ZINC03405337 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.3395 1.7831 0.5633 C 0 0 0 0 0 0 -0.9124 2.1067 0.2559 C 0 0 0 0 0 0 0.1623 1.2691 0.1662 C 0 0 0 0 0 0 1.2985 2.0649 -0.1299 C 0 0 0 0 0 0 0.9067 3.3731 -0.2440 C 0 0 0 0 0 0 -0.4665 3.4051 0.0085 N 0 0 0 0 0 0 -1.3116 4.5962 0.0246 C 0 0 0 0 0 0 -1.9842 4.8687 -1.3347 C 0 0 1 0 0 0 -2.4939 3.9707 -1.6883 H 0 0 0 0 0 0 -2.9643 6.0403 -1.3203 C 0 0 0 0 0 0 -2.9972 6.5023 -2.7713 C 0 0 0 0 0 0 -1.7999 5.7998 -3.4170 C 0 0 0 0 0 0 -1.0556 5.2820 -2.3250 O 0 0 0 0 0 0 1.6997 4.6039 -0.5698 C 0 0 0 0 0 0 2.6468 1.5086 -0.2929 C 0 0 0 0 0 0 2.9759 0.2047 -0.5807 C 0 0 0 0 0 0 4.6961 -0.0586 -0.6752 S 0 0 0 0 0 0 4.9200 1.6453 -0.3022 C 0 0 0 0 0 0 3.7828 2.3152 -0.1309 N 0 0 0 0 0 0 6.1296 2.3517 -0.1677 N 0 0 0 0 0 0 7.3869 1.8936 -0.2988 C 0 0 0 0 0 0 7.6718 0.7259 -0.5711 O 0 0 0 0 0 0 8.4412 2.9307 -0.0854 C 0 0 0 0 0 0 9.8294 2.5160 -0.2093 C 0 0 0 0 0 0 10.8004 3.4409 -0.0198 C 0 0 0 0 0 0 10.4894 4.8336 0.3035 C 0 0 0 0 0 0 11.3421 5.6976 0.4815 O 0 0 0 0 0 0 9.1514 5.0930 0.3912 N 0 0 0 0 0 0 8.1405 4.1601 0.2005 N 0 0 0 0 0 0 8.6945 6.4450 0.7087 C 0 0 0 0 0 0 -2.6465 2.2298 1.5090 H 0 0 0 0 0 0 -3.0048 2.1420 -0.2213 H 0 0 0 0 0 0 -2.4816 0.7055 0.6468 H 0 0 0 0 0 0 0.1378 0.1996 0.3123 H 0 0 0 0 0 0 -2.0731 4.4679 0.7930 H 0 0 0 0 0 0 -0.7226 5.4554 0.3436 H 0 0 0 0 0 0 -3.9468 5.7586 -0.9407 H 0 0 0 0 0 0 -2.5782 6.8439 -0.6918 H 0 0 0 0 0 0 -2.9045 7.5870 -2.8344 H 0 0 0 0 0 0 -3.9248 6.2152 -3.2676 H 0 0 0 0 0 0 -1.1937 6.4723 -4.0246 H 0 0 0 0 0 0 -2.1311 4.9748 -4.0497 H 0 0 0 0 0 0 2.4900 4.3748 -1.2839 H 0 0 0 0 0 0 1.0939 5.3858 -1.0228 H 0 0 0 0 0 0 2.1659 5.0084 0.3279 H 0 0 0 0 0 0 2.2988 -0.6167 -0.7497 H 0 0 0 0 0 0 6.0330 3.3298 0.0575 H 0 0 0 0 0 0 10.0707 1.4903 -0.4476 H 0 0 0 0 0 0 11.8376 3.1539 -0.1072 H 0 0 0 0 0 0 9.0476 7.1532 -0.0427 H 0 0 0 0 0 0 7.6069 6.5166 0.7487 H 0 0 0 0 0 0 9.0851 6.7620 1.6770 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 29 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03405337 > 8_R_13_7_10_9 > 37.6315 > 0.000100001 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03405337-1149 $$$$ ZINC03405473 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.3816 0.1747 0.4579 C 0 0 0 0 0 0 0.3907 1.5627 -0.1436 C 0 0 0 0 0 0 0.8335 1.7530 -1.4818 C 0 0 0 0 0 0 0.8452 3.0119 -2.0369 C 0 0 0 0 0 0 0.4236 4.0463 -1.2660 N 0 0 0 0 0 0 -0.0088 3.8276 0.0551 C 0 0 0 0 0 0 -0.0180 2.5963 0.5897 N 0 0 0 0 0 0 -0.3666 4.9935 0.5884 N 0 0 0 0 0 0 -0.1244 5.8375 -0.4431 C 0 0 0 0 0 0 0.3426 5.3664 -1.5841 N 0 0 0 0 0 0 -0.4354 7.5568 -0.2801 S 0 0 0 0 0 0 -0.9974 7.7609 1.4420 C 0 0 0 0 0 0 -1.3345 9.1982 1.8336 C 0 0 0 0 0 0 -1.4700 9.4831 3.0200 O 0 0 0 0 0 0 -1.4548 10.0810 0.8312 N 0 0 0 0 0 0 -1.7237 11.4709 0.9131 C 0 0 0 0 0 0 -2.5684 12.1789 1.8177 C 0 0 0 0 0 0 -2.5647 13.4699 1.5275 N 0 0 0 0 0 0 -1.7686 13.6137 0.4397 N 0 0 0 0 0 0 -1.2305 12.3976 0.0406 C 0 0 0 0 0 0 -0.2860 12.2352 -1.1078 C 0 0 0 0 0 0 -1.5775 14.9034 -0.1115 C 0 0 0 0 0 0 -1.3026 15.9958 0.7394 C 0 0 0 0 0 0 -1.1086 17.2838 0.2026 C 0 0 0 0 0 0 -1.1957 17.4873 -1.1884 C 0 0 0 0 0 0 -1.4830 16.4038 -2.0412 C 0 0 0 0 0 0 -1.6765 15.1155 -1.5041 C 0 0 0 0 0 0 -3.4284 11.7002 2.9508 C 0 0 0 0 0 0 1.3034 3.2913 -3.4558 C 0 0 0 0 0 0 1.3879 -0.2441 0.4633 H 0 0 0 0 0 0 0.0176 0.1965 1.4860 H 0 0 0 0 0 0 -0.2675 -0.4850 -0.1178 H 0 0 0 0 0 0 1.1641 0.9005 -2.0686 H 0 0 0 0 0 0 -1.8791 7.1407 1.6043 H 0 0 0 0 0 0 -0.2215 7.3880 2.1112 H 0 0 0 0 0 0 -1.2090 9.7110 -0.0758 H 0 0 0 0 0 0 -0.8308 12.1254 -2.0448 H 0 0 0 0 0 0 0.3800 13.0938 -1.1943 H 0 0 0 0 0 0 0.3382 11.3518 -0.9757 H 0 0 0 0 0 0 -1.2424 15.8386 1.8070 H 0 0 0 0 0 0 -0.8976 18.1144 0.8604 H 0 0 0 0 0 0 -1.0506 18.4761 -1.5993 H 0 0 0 0 0 0 -1.5621 16.5621 -3.1069 H 0 0 0 0 0 0 -1.9156 14.2942 -2.1623 H 0 0 0 0 0 0 -2.8446 11.6031 3.8658 H 0 0 0 0 0 0 -4.2458 12.3926 3.1511 H 0 0 0 0 0 0 -3.8678 10.7287 2.7278 H 0 0 0 0 0 0 0.4945 3.7452 -4.0292 H 0 0 0 0 0 0 2.1440 3.9859 -3.4491 H 0 0 0 0 0 0 1.6152 2.3792 -3.9638 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 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 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 20 2 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 19 20 1 0 0 0 19 22 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 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 44 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03405473 > -46.6878 > 9.01847e-05 > 1 > ZINC03405473-1150 $$$$ ZINC03407089 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.3386 -9.8947 0.7899 C 0 0 0 0 0 0 9.0309 -9.0948 0.8270 C 0 0 0 0 0 0 8.0006 -9.5978 -0.1939 C 0 0 0 0 0 0 6.7142 -8.7962 -0.1441 C 0 0 0 0 0 0 6.5623 -7.6488 -0.9487 C 0 0 0 0 0 0 5.3689 -6.9024 -0.8971 C 0 0 0 0 0 0 4.3137 -7.2923 -0.0439 C 0 0 0 0 0 0 4.4752 -8.4389 0.7639 C 0 0 0 0 0 0 5.6676 -9.1874 0.7152 C 0 0 0 0 0 0 3.0714 -6.5120 -0.0020 C 0 0 0 0 0 0 1.7657 -6.9589 0.0650 C 0 0 0 0 0 0 0.6207 -5.6404 0.1166 S 0 0 0 0 0 0 1.9685 -4.5174 0.0224 C 0 0 0 0 0 0 3.1570 -5.1124 -0.0350 N 0 0 0 0 0 0 1.9247 -3.1092 0.0100 N 0 0 0 0 0 0 0.8458 -2.3174 0.0689 C 0 0 0 0 0 0 -0.3188 -2.7094 0.0485 O 0 0 0 0 0 0 1.1477 -0.8450 0.0718 C 0 0 0 0 0 0 0.2791 0.0469 -0.5985 C 0 0 0 0 0 0 0.5355 1.4331 -0.5959 C 0 0 0 0 0 0 1.6628 1.9304 0.0843 C 0 0 0 0 0 0 2.5222 1.0579 0.7790 C 0 0 0 0 0 0 2.2655 -0.3287 0.7727 C 0 0 0 0 0 0 1.9600 3.6949 0.1347 S 0 0 0 0 0 0 3.3799 3.9142 0.4430 O 0 0 0 0 0 0 1.3578 4.2991 -1.0614 O 0 0 0 0 0 0 0.9999 4.2652 1.5722 C 0 0 0 0 0 0 1.2676 -8.3679 0.0801 C 0 0 0 0 0 0 10.1643 -10.9478 1.0128 H 0 0 0 0 0 0 10.8121 -9.8327 -0.1904 H 0 0 0 0 0 0 11.0480 -9.5134 1.5250 H 0 0 0 0 0 0 9.2463 -8.0421 0.6389 H 0 0 0 0 0 0 8.6050 -9.1457 1.8300 H 0 0 0 0 0 0 7.7729 -10.6490 -0.0120 H 0 0 0 0 0 0 8.4140 -9.5457 -1.2021 H 0 0 0 0 0 0 7.3602 -7.3350 -1.6062 H 0 0 0 0 0 0 5.2600 -6.0247 -1.5176 H 0 0 0 0 0 0 3.6862 -8.7424 1.4352 H 0 0 0 0 0 0 5.7774 -10.0594 1.3436 H 0 0 0 0 0 0 2.8179 -2.6510 -0.0432 H 0 0 0 0 0 0 -0.5883 -0.3361 -1.1196 H 0 0 0 0 0 0 -0.1227 2.1170 -1.1133 H 0 0 0 0 0 0 3.3735 1.4597 1.3106 H 0 0 0 0 0 0 2.9267 -0.9845 1.3215 H 0 0 0 0 0 0 1.3685 3.7651 2.4647 H 0 0 0 0 0 0 1.1349 5.3407 1.6641 H 0 0 0 0 0 0 -0.0504 4.0341 1.4092 H 0 0 0 0 0 0 1.2556 -8.7642 1.0953 H 0 0 0 0 0 0 0.2531 -8.4288 -0.3148 H 0 0 0 0 0 0 1.8979 -9.0139 -0.5319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03407089 > -24.3652 > 0.000112872 > 1 > ZINC03407089-1151 $$$$ ZINC03408169 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.2769 1.1093 1.9869 C 0 0 0 0 0 0 0.0185 1.9001 1.6939 C 0 0 0 0 0 0 -0.6335 1.7574 0.4603 C 0 0 0 0 0 0 -1.8101 2.4736 0.1520 C 0 0 0 0 0 0 -2.2485 3.3232 1.1868 N 0 0 0 0 0 0 -1.5304 3.4046 2.4032 C 0 0 0 0 0 0 -0.4006 2.7072 2.6811 N 0 0 0 0 0 0 -2.1561 4.2713 3.2011 N 0 0 0 0 0 0 -3.2620 4.7485 2.5181 N 0 0 0 0 0 0 -3.3134 4.1756 1.3120 C 0 0 0 0 0 0 -4.5514 4.4879 0.0932 S 0 0 0 0 0 0 -5.7126 5.4318 1.1217 C 0 0 0 0 0 0 -6.9258 5.7868 0.3191 C 0 0 0 0 0 0 -6.9722 6.5235 -0.8379 C 0 0 0 0 0 0 -8.6039 6.7508 -1.4062 S 0 0 0 0 0 0 -9.1785 5.8206 -0.0284 C 0 0 0 0 0 0 -8.1869 5.3678 0.7483 N 0 0 0 0 0 0 -10.6288 5.5843 0.2644 C 0 0 0 0 0 0 -11.1095 6.5840 1.3254 C 0 0 0 0 0 0 -12.1939 7.1438 1.1706 O 0 0 0 0 0 0 -10.3068 6.7581 2.3898 N 0 0 0 0 0 0 -10.4109 7.6254 3.5059 C 0 0 0 0 0 0 -11.5905 8.3198 3.8637 C 0 0 0 0 0 0 -11.6017 9.1539 4.9967 C 0 0 0 0 0 0 -10.4408 9.2948 5.7781 C 0 0 0 0 0 0 -9.2669 8.6000 5.4300 C 0 0 0 0 0 0 -9.2425 7.7568 4.2912 C 0 0 0 0 0 0 -8.1321 7.0409 3.8861 O 0 0 0 0 0 0 -6.9400 7.1538 4.6495 C 0 0 0 0 0 0 -2.5365 2.3369 -1.1735 C 0 0 0 0 0 0 1.9006 1.0289 1.0963 H 0 0 0 0 0 0 1.8692 1.5865 2.7690 H 0 0 0 0 0 0 1.0194 0.1040 2.3205 H 0 0 0 0 0 0 -0.2231 1.0785 -0.2738 H 0 0 0 0 0 0 -5.9846 4.8372 1.9952 H 0 0 0 0 0 0 -5.2250 6.3351 1.4894 H 0 0 0 0 0 0 -6.1438 6.9524 -1.3815 H 0 0 0 0 0 0 -11.2094 5.7019 -0.6507 H 0 0 0 0 0 0 -10.7727 4.5652 0.6228 H 0 0 0 0 0 0 -9.4210 6.2655 2.3373 H 0 0 0 0 0 0 -12.4983 8.2248 3.2877 H 0 0 0 0 0 0 -12.5043 9.6837 5.2648 H 0 0 0 0 0 0 -10.4511 9.9356 6.6479 H 0 0 0 0 0 0 -8.3972 8.7308 6.0548 H 0 0 0 0 0 0 -6.1649 6.5322 4.2008 H 0 0 0 0 0 0 -6.5713 8.1803 4.6635 H 0 0 0 0 0 0 -7.0875 6.8074 5.6732 H 0 0 0 0 0 0 -3.5549 1.9786 -1.0207 H 0 0 0 0 0 0 -2.5726 3.2939 -1.6948 H 0 0 0 0 0 0 -2.0290 1.6243 -1.8240 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 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 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 18 39 1 0 0 0 19 20 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 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03408169 > 0.760336 > 8.19504e-05 > 1 > ZINC03408169-1152 $$$$ ZINC03410287 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8577 2.5827 0.7269 C 0 0 0 0 0 0 -1.6038 1.8326 1.8397 C 0 0 0 0 0 0 -2.2252 0.4877 1.3870 C 0 0 1 0 0 0 -1.3722 -0.1473 1.1815 H 0 0 0 0 0 0 -2.8728 -0.2761 2.5651 C 0 0 0 0 0 0 -3.1480 0.6311 0.2108 N 0 0 0 0 0 0 -4.3399 1.2818 0.3830 C 0 0 0 0 0 0 -4.6696 1.8736 1.4140 O 0 0 0 0 0 0 -5.3166 1.2198 -0.7543 C 0 0 0 0 0 0 -6.6179 1.7575 -0.6416 C 0 0 0 0 0 0 -7.5120 1.6740 -1.7267 C 0 0 0 0 0 0 -7.1059 1.0553 -2.9245 C 0 0 0 0 0 0 -5.8078 0.5211 -3.0371 C 0 0 0 0 0 0 -4.9119 0.6009 -1.9511 C 0 0 0 0 0 0 -3.6310 0.0703 -2.0821 N 0 0 0 0 0 0 -2.8034 0.0933 -1.0775 C 0 0 0 0 0 0 -1.0876 -0.5469 -1.2511 S 0 0 0 0 0 0 -1.0769 -1.3071 -2.9092 C 0 0 1 0 0 0 -1.6096 -0.6483 -3.5956 H 0 0 0 0 0 0 0.3682 -1.4022 -3.4304 C 0 0 0 0 0 0 -1.7752 -2.6787 -2.9174 C 0 0 0 0 0 0 -1.1071 -3.7059 -2.8164 O 0 0 0 0 0 0 -3.1145 -2.6578 -3.0279 N 0 0 0 0 0 0 -4.0405 -3.7329 -3.0272 C 0 0 0 0 0 0 -5.3762 -3.4320 -2.6900 C 0 0 0 0 0 0 -6.3592 -4.4407 -2.6832 C 0 0 0 0 0 0 -6.0235 -5.7724 -3.0238 C 0 0 0 0 0 0 -4.6869 -6.0673 -3.3743 C 0 0 0 0 0 0 -3.7027 -5.0598 -3.3800 C 0 0 0 0 0 0 -7.0362 -6.8678 -3.0289 C 0 0 0 0 0 0 -6.7809 -8.0274 -3.3487 O 0 0 0 0 0 0 -8.4614 -6.5208 -2.6127 C 0 0 0 0 0 0 -0.0612 1.9715 0.3020 H 0 0 0 0 0 0 -0.4013 3.4929 1.1169 H 0 0 0 0 0 0 -1.5281 2.8766 -0.0809 H 0 0 0 0 0 0 -0.9046 1.6410 2.6550 H 0 0 0 0 0 0 -2.3642 2.4885 2.2649 H 0 0 0 0 0 0 -3.6544 0.2961 3.0647 H 0 0 0 0 0 0 -3.3087 -1.2192 2.2339 H 0 0 0 0 0 0 -2.1285 -0.5150 3.3256 H 0 0 0 0 0 0 -6.9307 2.2336 0.2775 H 0 0 0 0 0 0 -8.5069 2.0868 -1.6393 H 0 0 0 0 0 0 -7.7895 0.9944 -3.7590 H 0 0 0 0 0 0 -5.5045 0.0545 -3.9634 H 0 0 0 0 0 0 0.8193 -0.4143 -3.5205 H 0 0 0 0 0 0 0.9931 -1.9934 -2.7594 H 0 0 0 0 0 0 0.4038 -1.8737 -4.4133 H 0 0 0 0 0 0 -3.5238 -1.7323 -3.0022 H 0 0 0 0 0 0 -5.6595 -2.4232 -2.4239 H 0 0 0 0 0 0 -7.3687 -4.1694 -2.4126 H 0 0 0 0 0 0 -4.4070 -7.0767 -3.6437 H 0 0 0 0 0 0 -2.6958 -5.3281 -3.6644 H 0 0 0 0 0 0 -8.4746 -6.1238 -1.5982 H 0 0 0 0 0 0 -8.8862 -5.7828 -3.2922 H 0 0 0 0 0 0 -9.0864 -7.4132 -2.6403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03410287 > 3_R_6_2_5_4 > 18_S_17_21_20_19 > 21.375 > 8.27716e-05 > 1 > 3_R_6_2_5_4 > 18_S_17_21_20_19 > 3_R_6_2_5_4 > 18_S_17_21_20_19 > ZINC03410287-1153 $$$$ ZINC03410347 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.3438 -2.2031 -2.0602 C 0 0 0 0 0 0 -0.8397 -3.6473 -1.9278 C 0 0 0 0 0 0 -1.1222 -4.2968 -0.5496 C 0 0 1 0 0 0 -2.1997 -4.4028 -0.5061 H 0 0 0 0 0 0 -0.6883 -5.7805 -0.5150 C 0 0 0 0 0 0 -0.5720 -3.5051 0.6013 N 0 0 0 0 0 0 0.7837 -3.4385 0.7736 C 0 0 0 0 0 0 1.6102 -3.8608 -0.0396 O 0 0 0 0 0 0 1.2728 -2.8594 2.0681 C 0 0 0 0 0 0 2.6455 -2.8473 2.4007 C 0 0 0 0 0 0 3.0680 -2.3083 3.6315 C 0 0 0 0 0 0 2.1194 -1.7819 4.5292 C 0 0 0 0 0 0 0.7511 -1.7928 4.1959 C 0 0 0 0 0 0 0.3244 -2.3320 2.9651 C 0 0 0 0 0 0 -1.0326 -2.3150 2.6449 N 0 0 0 0 0 0 -1.4433 -2.8345 1.5265 C 0 0 0 0 0 0 -3.1994 -2.7022 1.0157 S 0 0 0 0 0 0 -3.9110 -1.7513 2.3991 C 0 0 0 0 0 0 -5.4007 -1.4421 2.2548 C 0 0 0 0 0 0 -5.8699 -0.4833 2.8620 O 0 0 0 0 0 0 -6.1162 -2.2566 1.4580 N 0 0 0 0 0 0 -7.4958 -2.1973 1.1146 C 0 0 0 0 0 0 -8.4571 -1.6765 2.0121 C 0 0 0 0 0 0 -9.8187 -1.6631 1.6714 C 0 0 0 0 0 0 -10.2355 -2.1959 0.4409 C 0 0 0 0 0 0 -9.3018 -2.7463 -0.4637 C 0 0 0 0 0 0 -7.9136 -2.7289 -0.1360 C 0 0 0 0 0 0 -6.8715 -3.2523 -1.1257 C 0 0 0 0 0 0 -9.8143 -3.3294 -1.7192 N 0 3 0 0 0 0 -10.7022 -2.7207 -2.3067 O 0 0 0 0 0 0 -9.3573 -4.4047 -2.0937 O 0 5 0 0 0 0 -1.1425 -1.8173 -3.0599 H 0 0 0 0 0 0 -2.4192 -2.1401 -1.8949 H 0 0 0 0 0 0 -0.8506 -1.5375 -1.3515 H 0 0 0 0 0 0 0.2267 -3.6731 -2.1548 H 0 0 0 0 0 0 -1.3106 -4.2498 -2.7058 H 0 0 0 0 0 0 -0.8819 -6.2279 0.4605 H 0 0 0 0 0 0 -1.2409 -6.3628 -1.2531 H 0 0 0 0 0 0 0.3694 -5.9181 -0.7402 H 0 0 0 0 0 0 3.3743 -3.2534 1.7131 H 0 0 0 0 0 0 4.1182 -2.2995 3.8856 H 0 0 0 0 0 0 2.4411 -1.3668 5.4733 H 0 0 0 0 0 0 0.0296 -1.3820 4.8876 H 0 0 0 0 0 0 -3.7613 -2.2990 3.3299 H 0 0 0 0 0 0 -3.3714 -0.8081 2.4942 H 0 0 0 0 0 0 -5.5715 -2.9484 0.9673 H 0 0 0 0 0 0 -8.1689 -1.2838 2.9767 H 0 0 0 0 0 0 -10.5436 -1.2546 2.3609 H 0 0 0 0 0 0 -11.2867 -2.1970 0.1889 H 0 0 0 0 0 0 -6.7329 -4.3262 -0.9964 H 0 0 0 0 0 0 -7.1754 -3.0700 -2.1566 H 0 0 0 0 0 0 -5.9045 -2.7624 -1.0178 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03410347 > 3_R_6_2_5_4 > 29.9888 > 0.000133914 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03410347-1154 $$$$ ZINC03410783 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.0835 7.5745 2.5548 C 0 0 0 0 0 0 -3.3576 6.3663 1.6435 C 0 0 0 0 0 0 -4.0304 6.8041 0.3317 C 0 0 0 0 0 0 -2.0564 5.6084 1.3518 C 0 0 0 0 0 0 -1.1285 6.1649 0.7660 O 0 0 0 0 0 0 -1.9805 4.3356 1.7599 N 0 0 0 0 0 0 -0.8165 3.6014 1.5656 N 0 0 0 0 0 0 -0.8472 2.2872 1.1206 C 0 0 0 0 0 0 0.1653 1.5643 0.5740 C 0 0 0 0 0 0 -0.0003 0.1452 0.1814 C 0 0 0 0 0 0 -1.0856 -0.6478 0.6340 C 0 0 0 0 0 0 -1.2236 -1.9862 0.2204 C 0 0 0 0 0 0 -0.2803 -2.5533 -0.6530 C 0 0 0 0 0 0 0.8037 -1.7789 -1.1032 C 0 0 0 0 0 0 0.9472 -0.4360 -0.6842 C 0 0 0 0 0 0 2.1122 0.3844 -1.1547 C 0 0 0 0 0 0 2.8175 -0.0601 -2.0655 O 0 0 0 0 0 0 2.3562 1.5659 -0.5240 N 0 0 0 0 0 0 1.5098 2.1562 0.3776 C 0 0 0 0 0 0 1.8650 3.1670 0.9964 O 0 0 0 0 0 0 3.5744 2.2493 -0.8519 C 0 0 0 0 0 0 4.8187 1.7305 -0.4338 C 0 0 0 0 0 0 6.0104 2.4007 -0.7619 C 0 0 0 0 0 0 5.9817 3.6055 -1.5073 C 0 0 0 0 0 0 4.7387 4.1376 -1.9211 C 0 0 0 0 0 0 3.5421 3.4512 -1.5954 C 0 0 0 0 0 0 4.7687 5.3171 -2.6369 O 0 0 0 0 0 0 3.5386 5.9660 -2.9208 C 0 0 0 0 0 0 7.1138 4.3113 -1.8598 O 0 0 0 0 0 0 8.3786 3.8052 -1.4627 C 0 0 0 0 0 0 -2.4269 8.2974 2.0677 H 0 0 0 0 0 0 -4.0078 8.0895 2.8162 H 0 0 0 0 0 0 -2.6017 7.2688 3.4843 H 0 0 0 0 0 0 -4.0402 5.6956 2.1667 H 0 0 0 0 0 0 -3.4021 7.5044 -0.2212 H 0 0 0 0 0 0 -4.2220 5.9506 -0.3197 H 0 0 0 0 0 0 -4.9849 7.2946 0.5225 H 0 0 0 0 0 0 -2.7197 3.8835 2.2763 H 0 0 0 0 0 0 0.0251 4.1585 1.4016 H 0 0 0 0 0 0 -1.8210 1.8458 1.2595 H 0 0 0 0 0 0 -1.8256 -0.2555 1.3143 H 0 0 0 0 0 0 -2.0549 -2.5793 0.5745 H 0 0 0 0 0 0 -0.3844 -3.5801 -0.9745 H 0 0 0 0 0 0 1.5302 -2.2208 -1.7721 H 0 0 0 0 0 0 4.8689 0.8136 0.1353 H 0 0 0 0 0 0 6.9392 1.9671 -0.4272 H 0 0 0 0 0 0 2.5836 3.8372 -1.9049 H 0 0 0 0 0 0 2.9784 6.1790 -2.0091 H 0 0 0 0 0 0 3.7404 6.9174 -3.4126 H 0 0 0 0 0 0 2.9219 5.3714 -3.5956 H 0 0 0 0 0 0 9.1607 4.4745 -1.8208 H 0 0 0 0 0 0 8.4632 3.7513 -0.3766 H 0 0 0 0 0 0 8.5663 2.8200 -1.8917 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03410783 > 69.7825 > 8.5242e-05 > 1 > ZINC03410783-1155 $$$$ ZINC03410970 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.9386 13.8449 -1.5462 C 0 0 0 0 0 0 -0.7053 13.5391 -0.1307 N 0 0 0 0 0 0 0.4220 12.6378 0.1374 C 0 0 0 0 0 0 -2.0732 13.4867 0.9274 S 0 0 0 0 0 0 -2.9414 14.6181 0.5698 O 0 0 0 0 0 0 -1.5609 13.3298 2.2957 O 0 0 0 0 0 0 -2.8928 11.9650 0.4474 C 0 0 0 0 0 0 -4.0142 12.0113 -0.3958 C 0 0 0 0 0 0 -4.6477 10.8127 -0.7684 C 0 0 0 0 0 0 -4.1698 9.5627 -0.3118 C 0 0 0 0 0 0 -3.0126 9.5123 0.5336 C 0 0 0 0 0 0 -2.4028 10.7329 0.9122 C 0 0 0 0 0 0 -2.3836 8.2372 1.0563 C 0 0 0 0 0 0 -1.6501 8.2719 2.0442 O 0 0 0 0 0 0 -2.6073 7.1354 0.3282 N 0 0 0 0 0 0 -2.1678 5.8132 0.5416 C 0 0 0 0 0 0 -2.6646 4.8727 -0.2698 N 0 0 0 0 0 0 -2.1299 3.6335 0.0745 C 0 0 0 0 0 0 -2.4114 2.3965 -0.5437 C 0 0 0 0 0 0 -1.8047 1.2032 -0.1037 C 0 0 0 0 0 0 -0.8974 1.2292 0.9725 C 0 0 0 0 0 0 -0.5960 2.4479 1.6096 C 0 0 0 0 0 0 -1.2072 3.6340 1.1627 C 0 0 0 0 0 0 -1.0106 5.2745 1.7723 S 0 0 0 0 0 0 -4.8570 8.4660 -0.7028 N 0 0 0 0 0 0 -5.7583 7.7328 0.1793 C 0 0 0 0 0 0 -6.3080 6.5821 -0.6586 C 0 0 0 0 0 0 -6.3353 7.1679 -2.0651 C 0 0 0 0 0 0 -5.1201 8.0960 -2.0908 C 0 0 0 0 0 0 -1.6106 14.6990 -1.6418 H 0 0 0 0 0 0 -0.0045 14.0989 -2.0476 H 0 0 0 0 0 0 -1.3916 12.9917 -2.0515 H 0 0 0 0 0 0 0.6499 12.6218 1.2043 H 0 0 0 0 0 0 0.1867 11.6220 -0.1801 H 0 0 0 0 0 0 1.3171 12.9722 -0.3872 H 0 0 0 0 0 0 -4.3884 12.9639 -0.7417 H 0 0 0 0 0 0 -5.5242 10.8617 -1.3980 H 0 0 0 0 0 0 -1.5401 10.7374 1.5640 H 0 0 0 0 0 0 -3.2924 7.2739 -0.4067 H 0 0 0 0 0 0 -3.1066 2.3772 -1.3683 H 0 0 0 0 0 0 -2.0361 0.2671 -0.5928 H 0 0 0 0 0 0 -0.4326 0.3117 1.3093 H 0 0 0 0 0 0 0.0984 2.4808 2.4367 H 0 0 0 0 0 0 -5.2626 7.3721 1.0817 H 0 0 0 0 0 0 -6.5661 8.3974 0.4910 H 0 0 0 0 0 0 -7.2841 6.2363 -0.3171 H 0 0 0 0 0 0 -5.6186 5.7366 -0.6223 H 0 0 0 0 0 0 -7.2465 7.7522 -2.2008 H 0 0 0 0 0 0 -6.3047 6.4074 -2.8461 H 0 0 0 0 0 0 -5.2960 8.9617 -2.7308 H 0 0 0 0 0 0 -4.2500 7.5683 -2.4845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03410970 > 5.96386 > 0.000112933 > 1 > ZINC03410970-1156 $$$$ ZINC03411647 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -9.9056 6.7303 5.4053 C 0 0 0 0 0 0 -8.5551 7.1733 4.8349 C 0 0 0 0 0 0 -7.7197 6.0392 4.6710 O 0 0 0 0 0 0 -6.4860 6.2119 4.1808 C 0 0 0 0 0 0 -5.9892 7.2864 3.8470 O 0 0 0 0 0 0 -5.9412 4.9903 4.1401 N 0 0 0 0 0 0 -4.7162 4.6407 3.7175 C 0 0 0 0 0 0 -3.8586 5.4008 3.2719 O 0 0 0 0 0 0 -4.4068 3.1532 3.7875 C 0 0 0 0 0 0 -5.2268 2.2289 2.4605 S 0 0 0 0 0 0 -4.2428 0.7808 2.5875 C 0 0 0 0 0 0 -4.3077 -0.0493 3.6271 N 0 0 0 0 0 0 -3.3780 -1.0287 3.3657 N 0 0 0 0 0 0 -2.8296 -0.7114 2.1881 C 0 0 0 0 0 0 -3.3390 0.4208 1.6565 N 0 0 0 0 0 0 -2.9691 1.1070 0.4269 C 0 0 0 0 0 0 -1.8081 2.0546 0.6701 C 0 0 0 0 0 0 -0.4786 1.5906 0.5737 C 0 0 0 0 0 0 0.5964 2.4636 0.8301 C 0 0 0 0 0 0 0.3475 3.8040 1.1829 C 0 0 0 0 0 0 -0.9771 4.2725 1.2731 C 0 0 0 0 0 0 -2.0514 3.4019 1.0113 C 0 0 0 0 0 0 -1.7780 -1.5180 1.5847 C 0 0 0 0 0 0 -1.8562 -2.1604 0.3191 C 0 0 0 0 0 0 -0.6485 -2.7825 0.1635 C 0 0 0 0 0 0 0.1572 -2.5629 1.2440 O 0 0 0 0 0 0 -0.5496 -1.7892 2.1171 C 0 0 0 0 0 0 0.1398 -1.4145 3.3852 C 0 0 0 0 0 0 -10.5673 7.5858 5.5409 H 0 0 0 0 0 0 -10.4020 6.0265 4.7369 H 0 0 0 0 0 0 -9.7824 6.2463 6.3744 H 0 0 0 0 0 0 -8.0788 7.8894 5.5065 H 0 0 0 0 0 0 -8.6965 7.6704 3.8738 H 0 0 0 0 0 0 -6.5358 4.2465 4.4602 H 0 0 0 0 0 0 -4.6980 2.7458 4.7560 H 0 0 0 0 0 0 -3.3271 3.0188 3.7032 H 0 0 0 0 0 0 -3.8287 1.6539 0.0387 H 0 0 0 0 0 0 -2.7027 0.3769 -0.3363 H 0 0 0 0 0 0 -0.2734 0.5634 0.3085 H 0 0 0 0 0 0 1.6129 2.1042 0.7592 H 0 0 0 0 0 0 1.1710 4.4739 1.3845 H 0 0 0 0 0 0 -1.1751 5.2996 1.5478 H 0 0 0 0 0 0 -3.0603 3.7816 1.0861 H 0 0 0 0 0 0 -2.6812 -2.1724 -0.3775 H 0 0 0 0 0 0 -0.2142 -3.3961 -0.6133 H 0 0 0 0 0 0 -0.5077 -1.5957 4.2436 H 0 0 0 0 0 0 1.0527 -1.9940 3.5235 H 0 0 0 0 0 0 0.4055 -0.3574 3.3804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 27 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 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03411647 > -31.9134 > 8.15905e-05 > 1 > ZINC03411647-1157 $$$$ ZINC03411946 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 5.2895 5.9923 2.5902 C 0 0 0 0 0 0 4.7398 5.2013 1.5461 O 0 0 0 0 0 0 5.3665 4.0173 1.2290 C 0 0 0 0 0 0 6.5067 3.5137 1.8960 C 0 0 0 0 0 0 7.0712 2.2890 1.4973 C 0 0 0 0 0 0 6.5179 1.5466 0.4362 C 0 0 0 0 0 0 5.3751 2.0402 -0.2493 C 0 0 0 0 0 0 4.8184 3.2753 0.1666 C 0 0 0 0 0 0 4.7425 1.3154 -1.3905 C 0 0 0 0 0 0 5.3323 0.5705 -2.1704 O 0 0 0 0 0 0 3.4262 1.5764 -1.4846 O 0 0 0 0 0 0 2.6582 0.9737 -2.5236 C 0 0 0 0 0 0 1.1968 1.4199 -2.4199 C 0 0 0 0 0 0 0.4310 1.1751 -3.3486 O 0 0 0 0 0 0 0.8486 2.0680 -1.2928 N 0 0 0 0 0 0 -0.4007 2.6172 -0.8975 C 0 0 0 0 0 0 -0.3961 3.5006 0.2012 C 0 0 0 0 0 0 -1.5949 4.0767 0.6622 C 0 0 0 0 0 0 -2.8259 3.7800 0.0375 C 0 0 0 0 0 0 -2.8293 2.8875 -1.0573 C 0 0 0 0 0 0 -1.6326 2.3075 -1.5198 C 0 0 0 0 0 0 -3.9736 4.3385 0.4874 N 0 0 0 0 0 0 -5.1368 4.6318 -0.3519 C 0 0 0 0 0 0 -6.3630 3.8199 0.1057 C 0 0 0 0 0 0 -6.6332 4.0979 1.4770 O 0 0 0 0 0 0 -5.5346 3.7439 2.3127 C 0 0 0 0 0 0 -4.2765 4.5379 1.9057 C 0 0 0 0 0 0 7.3432 -0.1261 0.0315 Br 0 0 0 0 0 0 4.6939 6.8976 2.7075 H 0 0 0 0 0 0 5.2733 5.4618 3.5432 H 0 0 0 0 0 0 6.3118 6.2981 2.3633 H 0 0 0 0 0 0 6.9659 4.0432 2.7166 H 0 0 0 0 0 0 7.9377 1.9055 2.0159 H 0 0 0 0 0 0 3.9588 3.6878 -0.3412 H 0 0 0 0 0 0 2.6996 -0.1146 -2.4517 H 0 0 0 0 0 0 3.0476 1.2596 -3.5025 H 0 0 0 0 0 0 1.6230 2.2194 -0.6642 H 0 0 0 0 0 0 0.5281 3.7554 0.6986 H 0 0 0 0 0 0 -1.5545 4.7671 1.4909 H 0 0 0 0 0 0 -3.7518 2.6156 -1.5465 H 0 0 0 0 0 0 -1.6925 1.6201 -2.3494 H 0 0 0 0 0 0 -5.3598 5.6966 -0.2715 H 0 0 0 0 0 0 -4.9321 4.4522 -1.4072 H 0 0 0 0 0 0 -6.1976 2.7508 -0.0381 H 0 0 0 0 0 0 -7.2358 4.0903 -0.4888 H 0 0 0 0 0 0 -5.3492 2.6703 2.2490 H 0 0 0 0 0 0 -5.7947 3.9590 3.3492 H 0 0 0 0 0 0 -3.4458 4.2278 2.5396 H 0 0 0 0 0 0 -4.4327 5.6017 2.0896 H 0 0 0 0 0 0 1 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 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 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 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03411946 > 14.7299 > 7.90785e-05 > 1 > ZINC03411946-1158 $$$$ ZINC03412674 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 12.3666 -2.4358 1.6353 C 0 0 0 0 0 0 11.3080 -3.5068 1.4735 C 0 0 0 0 0 0 10.9217 -3.9334 0.1884 C 0 0 0 0 0 0 9.9354 -4.9269 0.0368 C 0 0 0 0 0 0 9.3170 -5.5117 1.1700 C 0 0 0 0 0 0 9.7173 -5.0753 2.4549 C 0 0 0 0 0 0 10.7032 -4.0823 2.6072 C 0 0 0 0 0 0 8.2425 -6.6042 1.0326 C 0 0 1 0 0 0 6.8754 -6.0741 1.4732 C 0 0 0 0 0 0 6.5791 -5.7722 2.6307 O 0 0 0 0 0 0 6.0679 -6.0363 0.4119 N 0 0 0 0 0 0 6.6814 -6.4998 -0.6827 C 0 0 0 0 0 0 6.2027 -6.5771 -1.8104 O 0 0 0 0 0 0 7.9045 -6.9123 -0.3460 N 0 0 0 0 0 0 4.7236 -5.4511 0.4158 C 0 0 0 0 0 0 4.7735 -3.9613 0.0543 C 0 0 0 0 0 0 5.8490 -3.4089 -0.1865 O 0 0 0 0 0 0 3.4657 -3.2535 0.0134 C 0 0 0 0 0 0 2.1633 -3.7724 0.2649 C 0 0 0 0 0 0 1.2573 -2.7612 0.1256 C 0 0 0 0 0 0 1.9617 -1.6134 -0.2178 N 0 0 0 0 0 0 3.3217 -1.9175 -0.2867 C 0 0 0 0 0 0 4.3518 -0.8775 -0.6355 C 0 0 0 0 0 0 1.3797 -0.3459 -0.4569 C 0 0 0 0 0 0 0.5461 -0.1332 -1.5875 C 0 0 0 0 0 0 0.1989 1.1823 -1.4742 C 0 0 0 0 0 0 0.7676 1.7322 -0.3703 O 0 0 0 0 0 0 1.5242 0.7464 0.2744 N 0 0 0 0 0 0 -0.2281 -2.7744 0.3032 C 0 0 0 0 0 0 8.6250 -7.8958 1.7830 C 0 0 0 0 0 0 12.3535 -1.7452 0.7916 H 0 0 0 0 0 0 12.1990 -1.8574 2.5443 H 0 0 0 0 0 0 13.3558 -2.8901 1.6935 H 0 0 0 0 0 0 11.3772 -3.4969 -0.6889 H 0 0 0 0 0 0 9.6633 -5.2188 -0.9661 H 0 0 0 0 0 0 9.2575 -5.4920 3.3398 H 0 0 0 0 0 0 10.9874 -3.7616 3.5992 H 0 0 0 0 0 0 8.5631 -7.2795 -1.0120 H 0 0 0 0 0 0 4.2594 -5.5630 1.3964 H 0 0 0 0 0 0 4.0844 -5.9691 -0.3002 H 0 0 0 0 0 0 1.9139 -4.7890 0.5329 H 0 0 0 0 0 0 4.9785 -0.6570 0.2290 H 0 0 0 0 0 0 5.0035 -1.2320 -1.4342 H 0 0 0 0 0 0 3.9173 0.0614 -0.9755 H 0 0 0 0 0 0 0.2636 -0.8373 -2.3531 H 0 0 0 0 0 0 -0.4134 1.8450 -2.0684 H 0 0 0 0 0 0 -0.7377 -2.6560 -0.6530 H 0 0 0 0 0 0 -0.5582 -3.7163 0.7416 H 0 0 0 0 0 0 -0.5518 -1.9710 0.9659 H 0 0 0 0 0 0 7.8575 -8.6639 1.6794 H 0 0 0 0 0 0 9.5611 -8.3067 1.4048 H 0 0 0 0 0 0 8.7535 -7.7164 2.8509 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 14 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 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 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 29 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 28 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 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03412674 > 8_S_14_9_5_30 > -4.01584 > 8.41169e-05 > 1 > 8_S_14_9_5_30 > 8_S_14_9_5_30 > ZINC03412674-1159 $$$$ ZINC03413029 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -4.4088 -3.5337 -2.5412 C 0 0 0 0 0 0 -5.6611 -3.3917 -1.6610 C 0 0 0 0 0 0 -5.5257 -4.0666 -0.3744 N 0 0 0 0 0 0 -6.0767 -5.2274 0.0531 C 0 0 0 0 0 0 -5.7676 -5.5105 1.3230 N 0 0 0 0 0 0 -4.9658 -4.4838 1.7588 N 0 0 0 0 0 0 -4.8607 -3.6521 0.7232 C 0 0 0 0 0 0 -3.9572 -2.1356 0.7540 S 0 0 0 0 0 0 -3.3716 -2.1753 2.4860 C 0 0 0 0 0 0 -2.5187 -0.9774 2.9058 C 0 0 0 0 0 0 -2.1982 -0.8646 4.0859 O 0 0 0 0 0 0 -2.1794 -0.1124 1.9338 N 0 0 0 0 0 0 -1.4089 1.0807 1.9916 C 0 0 0 0 0 0 -0.5748 1.4310 3.0901 C 0 0 0 0 0 0 0.1768 2.6263 3.0752 C 0 0 0 0 0 0 0.0862 3.4588 1.9481 C 0 0 0 0 0 0 -0.7181 3.1207 0.8691 C 0 0 0 0 0 0 -1.4730 1.9355 0.8651 C 0 0 0 0 0 0 -0.6509 4.1588 -0.2173 C 0 0 0 0 0 0 0.1575 5.3123 0.4247 C 0 0 0 0 0 0 0.7953 4.7659 1.7249 C 0 0 0 0 0 0 -6.9458 -6.0972 -0.7341 C 0 0 0 0 0 0 -8.1960 -6.4926 -0.2242 C 0 0 0 0 0 0 -9.0102 -7.3256 -1.0060 C 0 0 0 0 0 0 -8.6530 -7.7606 -2.2289 N 0 0 0 0 0 0 -7.4527 -7.3910 -2.7117 C 0 0 0 0 0 0 -6.5659 -6.5607 -2.0083 C 0 0 0 0 0 0 -4.1657 -4.5771 -2.7390 H 0 0 0 0 0 0 -4.5567 -3.0424 -3.5033 H 0 0 0 0 0 0 -3.5367 -3.0760 -2.0735 H 0 0 0 0 0 0 -6.5359 -3.7803 -2.1826 H 0 0 0 0 0 0 -5.8690 -2.3370 -1.4761 H 0 0 0 0 0 0 -2.7848 -3.0802 2.6478 H 0 0 0 0 0 0 -4.2321 -2.2298 3.1541 H 0 0 0 0 0 0 -2.5797 -0.3399 1.0358 H 0 0 0 0 0 0 -0.4884 0.7941 3.9570 H 0 0 0 0 0 0 0.8069 2.8892 3.9122 H 0 0 0 0 0 0 -2.0916 1.6944 0.0133 H 0 0 0 0 0 0 -0.1303 3.7433 -1.0807 H 0 0 0 0 0 0 -1.6468 4.4765 -0.5283 H 0 0 0 0 0 0 0.8885 5.7495 -0.2558 H 0 0 0 0 0 0 -0.5393 6.1063 0.6960 H 0 0 0 0 0 0 0.6583 5.4428 2.5689 H 0 0 0 0 0 0 1.8619 4.5790 1.5960 H 0 0 0 0 0 0 -8.5181 -6.1697 0.7556 H 0 0 0 0 0 0 -9.9748 -7.6482 -0.6427 H 0 0 0 0 0 0 -7.1917 -7.7674 -3.6898 H 0 0 0 0 0 0 -5.6094 -6.3046 -2.4350 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 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 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03413029 > -27.1473 > 0.000192535 > 1 > ZINC03413029-1160 $$$$ ZINC03413375 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.6264 0.0180 0.4675 C 0 0 0 0 0 0 -2.8373 -0.5102 -0.0251 C 0 0 0 0 0 0 -2.9691 -1.8987 -0.2142 C 0 0 0 0 0 0 -1.8994 -2.7637 0.0822 C 0 0 0 0 0 0 -0.6900 -2.2345 0.5768 C 0 0 0 0 0 0 -0.5396 -0.8407 0.7720 C 0 0 0 0 0 0 0.7567 -0.3165 1.2930 C 0 0 0 0 0 0 1.6825 -1.0360 1.6661 O 0 0 0 0 0 0 0.8124 1.0248 1.2970 O 0 0 0 0 0 0 1.9771 1.6775 1.7941 C 0 0 0 0 0 0 1.8290 3.1905 1.6248 C 0 0 0 0 0 0 2.4119 3.9409 2.4029 O 0 0 0 0 0 0 1.0492 3.5985 0.6065 N 0 0 0 0 0 0 0.7064 4.9119 0.1851 C 0 0 0 0 0 0 -0.3697 5.0357 -0.7209 C 0 0 0 0 0 0 -0.7633 6.3023 -1.1951 C 0 0 0 0 0 0 -0.0804 7.4568 -0.7728 C 0 0 0 0 0 0 0.9989 7.3442 0.1215 C 0 0 0 0 0 0 1.3956 6.0792 0.5978 C 0 0 0 0 0 0 -0.4593 8.6726 -1.2295 F 0 0 0 0 0 0 -4.5100 -2.5682 -0.8368 S 0 0 0 0 0 0 -5.2326 -1.4953 -1.5364 O 0 0 0 0 0 0 -4.2298 -3.8499 -1.5005 O 0 0 0 0 0 0 -5.3794 -2.9115 0.6196 N 0 0 0 0 0 0 -5.0815 -4.1429 1.3715 C 0 0 0 0 0 0 -6.2966 -5.0835 1.3831 C 0 0 0 0 0 0 -7.3344 -4.7435 2.4620 C 0 0 0 0 0 0 -7.9457 -3.3420 2.3247 C 0 0 0 0 0 0 -6.9214 -2.2140 2.5299 C 0 0 0 0 0 0 -6.1526 -1.8241 1.2521 C 0 0 0 0 0 0 -1.5499 1.0858 0.6116 H 0 0 0 0 0 0 -3.6685 0.1390 -0.2607 H 0 0 0 0 0 0 -2.0137 -3.8266 -0.0753 H 0 0 0 0 0 0 0.1276 -2.9062 0.8018 H 0 0 0 0 0 0 2.1220 1.4437 2.8507 H 0 0 0 0 0 0 2.8680 1.3517 1.2540 H 0 0 0 0 0 0 0.6063 2.8404 0.1106 H 0 0 0 0 0 0 -0.9086 4.1631 -1.0597 H 0 0 0 0 0 0 -1.5893 6.3942 -1.8846 H 0 0 0 0 0 0 1.5246 8.2320 0.4401 H 0 0 0 0 0 0 2.2358 6.0351 1.2740 H 0 0 0 0 0 0 -4.2545 -4.6607 0.8847 H 0 0 0 0 0 0 -4.7278 -3.9106 2.3759 H 0 0 0 0 0 0 -5.9453 -6.1004 1.5617 H 0 0 0 0 0 0 -6.7632 -5.1026 0.3966 H 0 0 0 0 0 0 -6.8845 -4.8523 3.4496 H 0 0 0 0 0 0 -8.1359 -5.4819 2.4176 H 0 0 0 0 0 0 -8.7285 -3.2411 3.0774 H 0 0 0 0 0 0 -8.4424 -3.2340 1.3592 H 0 0 0 0 0 0 -6.2391 -2.4517 3.3464 H 0 0 0 0 0 0 -7.4612 -1.3264 2.8625 H 0 0 0 0 0 0 -5.4716 -1.0035 1.4792 H 0 0 0 0 0 0 -6.8555 -1.4336 0.5142 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 21 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 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 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 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03413375 > -4.17338 > 0.000101843 > 1 > ZINC03413375-1161 $$$$ ZINC03414399 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.6622 -7.8920 0.8558 C 0 0 0 0 0 0 3.0665 -8.5071 0.9951 C 0 0 0 0 0 0 3.5391 -9.1453 -0.3246 C 0 0 0 0 0 0 4.0332 -7.5016 1.4755 N 0 0 0 0 0 0 4.5970 -7.5930 2.7127 C 0 0 0 0 0 0 4.3382 -8.4824 3.5246 O 0 0 0 0 0 0 5.6035 -6.5222 3.0466 C 0 0 0 0 0 0 6.3041 -6.5797 4.2732 C 0 0 0 0 0 0 7.2757 -5.6143 4.5875 C 0 0 0 0 0 0 7.5605 -4.5912 3.6687 C 0 0 0 0 0 0 6.8660 -4.5242 2.4461 C 0 0 0 0 0 0 5.8595 -5.4733 2.1206 C 0 0 0 0 0 0 5.0700 -5.4819 0.8490 C 0 0 0 0 0 0 4.2556 -6.4571 0.5918 N 0 0 0 0 0 0 5.1642 -4.3602 -0.1369 C 0 0 0 0 0 0 5.5739 -3.2262 0.1243 O 0 0 0 0 0 0 4.6805 -4.7181 -1.3545 O 0 0 0 0 0 0 4.6175 -3.7961 -2.4437 C 0 0 1 0 0 0 5.5166 -3.1767 -2.4683 H 0 0 0 0 0 0 4.5889 -4.6207 -3.7417 C 0 0 0 0 0 0 3.3907 -2.8676 -2.3007 C 0 0 0 0 0 0 2.4124 -3.0224 -3.0303 O 0 0 0 0 0 0 3.4834 -1.9175 -1.3542 N 0 0 0 0 0 0 2.5402 -0.9317 -0.9583 C 0 0 0 0 0 0 1.4722 -0.4924 -1.7769 C 0 0 0 0 0 0 0.5849 0.4983 -1.3146 C 0 0 0 0 0 0 0.7524 1.0656 -0.0383 C 0 0 0 0 0 0 1.8408 0.6553 0.7739 C 0 0 0 0 0 0 2.7188 -0.3436 0.3121 C 0 0 0 0 0 0 2.0559 1.2087 2.0159 O 0 0 0 0 0 0 1.3514 2.4235 2.2487 C 0 0 0 0 0 0 -0.1074 2.2678 1.7916 C 0 0 0 0 0 0 -0.1414 2.0197 0.3907 O 0 0 0 0 0 0 1.6379 -7.1039 0.1024 H 0 0 0 0 0 0 0.9317 -8.6471 0.5654 H 0 0 0 0 0 0 1.3298 -7.4602 1.8003 H 0 0 0 0 0 0 2.9799 -9.3248 1.7133 H 0 0 0 0 0 0 3.5785 -8.4188 -1.1370 H 0 0 0 0 0 0 4.5340 -9.5776 -0.2150 H 0 0 0 0 0 0 2.8659 -9.9451 -0.6336 H 0 0 0 0 0 0 6.1004 -7.3763 4.9759 H 0 0 0 0 0 0 7.8086 -5.6673 5.5264 H 0 0 0 0 0 0 8.3175 -3.8555 3.9001 H 0 0 0 0 0 0 7.1446 -3.7268 1.7770 H 0 0 0 0 0 0 4.5248 -3.9739 -4.6174 H 0 0 0 0 0 0 5.4886 -5.2274 -3.8405 H 0 0 0 0 0 0 3.7298 -5.2926 -3.7631 H 0 0 0 0 0 0 4.3154 -1.9906 -0.7801 H 0 0 0 0 0 0 1.3127 -0.8986 -2.7645 H 0 0 0 0 0 0 -0.2342 0.8203 -1.9402 H 0 0 0 0 0 0 3.5351 -0.6517 0.9488 H 0 0 0 0 0 0 1.3936 2.6579 3.3124 H 0 0 0 0 0 0 1.8388 3.2422 1.7173 H 0 0 0 0 0 0 -0.5965 1.4513 2.3249 H 0 0 0 0 0 0 -0.6716 3.1762 2.0031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 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 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03414399 > 18_S_17_21_20_19 > 51.4076 > 9.97051e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03414399-1162 $$$$ ZINC03414404 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.4345 -5.6030 5.2563 C 0 0 0 0 0 0 5.6138 -6.4944 5.6931 C 0 0 0 0 0 0 6.0454 -7.4469 4.5649 C 0 0 0 0 0 0 6.7624 -5.6922 6.1569 N 0 0 0 0 0 0 7.3831 -5.9649 7.3381 C 0 0 0 0 0 0 7.0470 -6.8753 8.0962 O 0 0 0 0 0 0 8.5391 -5.0639 7.6874 C 0 0 0 0 0 0 9.2061 -5.2386 8.9218 C 0 0 0 0 0 0 10.2745 -4.4012 9.2828 C 0 0 0 0 0 0 10.6776 -3.3782 8.4104 C 0 0 0 0 0 0 10.0209 -3.1976 7.1784 C 0 0 0 0 0 0 8.9469 -4.0419 6.7838 C 0 0 0 0 0 0 8.1843 -3.9305 5.4967 C 0 0 0 0 0 0 7.1747 -4.7137 5.2684 N 0 0 0 0 0 0 8.5491 -2.9351 4.4340 C 0 0 0 0 0 0 9.5557 -2.2287 4.4352 O 0 0 0 0 0 0 7.6222 -2.9139 3.4465 O 0 0 0 0 0 0 7.7120 -2.0019 2.3509 C 0 0 1 0 0 0 8.1233 -1.0443 2.6774 H 0 0 0 0 0 0 8.6025 -2.5939 1.2433 C 0 0 0 0 0 0 6.2946 -1.7095 1.8280 C 0 0 0 0 0 0 6.1521 -1.0046 0.8312 O 0 0 0 0 0 0 5.2803 -2.2500 2.5277 N 0 0 0 0 0 0 3.8770 -2.1638 2.3233 C 0 0 0 0 0 0 3.0456 -2.5255 3.4165 C 0 0 0 0 0 0 1.6374 -2.4927 3.3043 C 0 0 0 0 0 0 1.0884 -2.0969 2.0760 C 0 0 0 0 0 0 1.8856 -1.7509 1.0058 C 0 0 0 0 0 0 3.2870 -1.7745 1.0900 C 0 0 0 0 0 0 1.1037 -1.4181 -0.0527 O 0 0 0 0 0 0 -0.2220 -1.5585 0.3887 C 0 0 0 0 0 0 -0.2178 -1.9901 1.7256 O 0 0 0 0 0 0 4.6712 -5.0246 4.3632 H 0 0 0 0 0 0 3.5561 -6.2069 5.0272 H 0 0 0 0 0 0 4.1558 -4.9065 6.0475 H 0 0 0 0 0 0 5.2342 -7.1142 6.5081 H 0 0 0 0 0 0 6.8516 -8.1029 4.8952 H 0 0 0 0 0 0 5.2168 -8.0807 4.2485 H 0 0 0 0 0 0 6.3982 -6.9010 3.6893 H 0 0 0 0 0 0 8.8931 -6.0200 9.6010 H 0 0 0 0 0 0 10.7783 -4.5407 10.2289 H 0 0 0 0 0 0 11.4940 -2.7260 8.6862 H 0 0 0 0 0 0 10.3796 -2.3859 6.5688 H 0 0 0 0 0 0 9.6178 -2.7629 1.6014 H 0 0 0 0 0 0 8.2090 -3.5455 0.8849 H 0 0 0 0 0 0 8.6673 -1.9186 0.3891 H 0 0 0 0 0 0 5.5911 -2.7712 3.3349 H 0 0 0 0 0 0 3.4820 -2.8257 4.3577 H 0 0 0 0 0 0 1.0004 -2.7623 4.1334 H 0 0 0 0 0 0 3.8703 -1.5066 0.2223 H 0 0 0 0 0 0 -0.7384 -2.2916 -0.2320 H 0 0 0 0 0 0 -0.7346 -0.5986 0.3153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 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 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 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 20 1 0 0 0 18 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03414404 > 18_S_17_21_20_19 > 57.6793 > 9.18032e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03414404-1163 $$$$ ZINC03417013 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.4870 -14.4082 -8.4477 C 0 0 0 0 0 0 0.2847 -12.9178 -8.1713 C 0 0 0 0 0 0 0.3629 -12.7115 -6.7680 O 0 0 0 0 0 0 0.2063 -11.4326 -6.2842 C 0 0 0 0 0 0 -0.0264 -10.2926 -7.0931 C 0 0 0 0 0 0 -0.1739 -9.0205 -6.5063 C 0 0 0 0 0 0 -0.0964 -8.8434 -5.1105 C 0 0 0 0 0 0 0.1380 -9.9985 -4.3103 C 0 0 0 0 0 0 0.2870 -11.2725 -4.8882 C 0 0 0 0 0 0 0.1969 -9.5383 -2.6103 S 0 0 0 0 0 0 -0.0982 -7.8672 -3.1011 C 0 0 0 0 0 0 -0.2228 -7.6472 -4.4161 N 0 0 0 0 0 0 -0.1756 -6.8461 -2.1199 N 0 0 0 0 0 0 -0.4603 -5.5393 -2.2568 C 0 0 0 0 0 0 -0.7323 -4.9799 -3.3164 O 0 0 0 0 0 0 -0.4410 -4.7131 -0.9619 C 0 0 0 0 0 0 -1.8419 -4.1561 -0.6449 C 0 0 0 0 0 0 -1.8193 -3.2460 0.5965 C 0 0 0 0 0 0 -0.8409 -2.1587 0.4294 N 0 0 0 0 0 0 0.5285 -2.6475 0.1826 C 0 0 0 0 0 0 0.5672 -3.5518 -1.0633 C 0 0 0 0 0 0 -1.2291 -0.8572 0.3898 C 0 0 0 0 0 0 -2.4087 -0.5069 0.4326 O 0 0 0 0 0 0 -0.1609 0.2020 0.3172 C 0 0 0 0 0 0 0.6966 0.3908 1.4255 C 0 0 0 0 0 0 1.6994 1.3779 1.3977 C 0 0 0 0 0 0 1.8486 2.1922 0.2610 C 0 0 0 0 0 0 0.9936 2.0218 -0.8437 C 0 0 0 0 0 0 -0.0151 1.0340 -0.8254 C 0 0 0 0 0 0 -0.9152 0.8830 -2.0430 C 0 0 0 0 0 0 0.4354 -14.6183 -9.5159 H 0 0 0 0 0 0 1.4593 -14.7427 -8.0857 H 0 0 0 0 0 0 -0.2787 -15.0037 -7.9504 H 0 0 0 0 0 0 -0.6894 -12.6037 -8.5497 H 0 0 0 0 0 0 1.0556 -12.3417 -8.6854 H 0 0 0 0 0 0 -0.0960 -10.3671 -8.1677 H 0 0 0 0 0 0 -0.3513 -8.1533 -7.1233 H 0 0 0 0 0 0 0.4638 -12.1337 -4.2624 H 0 0 0 0 0 0 0.0006 -7.1527 -1.1783 H 0 0 0 0 0 0 -0.1350 -5.3548 -0.1345 H 0 0 0 0 0 0 -2.5464 -4.9744 -0.4903 H 0 0 0 0 0 0 -2.2203 -3.5882 -1.4978 H 0 0 0 0 0 0 -1.5450 -3.8244 1.4793 H 0 0 0 0 0 0 -2.8282 -2.8778 0.7915 H 0 0 0 0 0 0 1.2603 -1.8525 0.0447 H 0 0 0 0 0 0 0.8597 -3.2039 1.0600 H 0 0 0 0 0 0 1.5757 -3.9426 -1.2053 H 0 0 0 0 0 0 0.3513 -2.9474 -1.9471 H 0 0 0 0 0 0 0.5810 -0.2246 2.3063 H 0 0 0 0 0 0 2.3498 1.5144 2.2495 H 0 0 0 0 0 0 2.6152 2.9530 0.2374 H 0 0 0 0 0 0 1.1164 2.6591 -1.7078 H 0 0 0 0 0 0 -1.9497 1.1098 -1.7820 H 0 0 0 0 0 0 -0.6192 1.5578 -2.8464 H 0 0 0 0 0 0 -0.8725 -0.1351 -2.4317 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03417013 > 24.9037 > 8.28099e-05 > 1 > ZINC03417013-1164 $$$$ ZINC03417795 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.3124 7.2017 -1.8713 C 0 0 0 0 0 0 4.5443 8.5009 -2.0454 C 0 0 0 0 0 0 4.5172 9.1292 -3.3085 C 0 0 0 0 0 0 3.8072 10.3317 -3.4904 C 0 0 0 0 0 0 3.1182 10.9147 -2.4103 C 0 0 0 0 0 0 3.1393 10.2950 -1.1468 C 0 0 0 0 0 0 3.8489 9.0900 -0.9612 C 0 0 0 0 0 0 3.8594 8.4922 0.3165 N 0 0 0 0 0 0 4.7024 8.7536 1.3255 C 0 0 0 0 0 0 4.4314 8.0016 2.3960 N 0 0 0 0 0 0 3.3415 7.2131 2.0405 N 0 0 0 0 0 0 3.0320 7.5452 0.7814 C 0 0 0 0 0 0 1.7201 6.8480 -0.1705 S 0 0 0 0 0 0 1.0610 5.6753 1.0664 C 0 0 0 0 0 0 -0.1264 4.8271 0.6441 C 0 0 0 0 0 0 -0.5613 5.0971 -0.6547 N 0 0 0 0 0 0 -0.0795 5.8011 -1.1922 H 0 0 0 0 0 0 -1.5924 4.4624 -1.2263 C 0 0 0 0 0 0 -1.9659 4.7075 -2.3715 O 0 0 0 0 0 0 -2.2610 3.4275 -0.3672 C 0 0 0 0 0 0 -3.3593 2.6819 -0.8370 C 0 0 0 0 0 0 -3.9742 1.7108 -0.0090 C 0 0 0 0 0 0 -3.4774 1.4928 1.2977 C 0 0 0 0 0 0 -2.3707 2.2493 1.7610 C 0 0 0 0 0 0 -1.7588 3.2148 0.9386 C 0 0 0 0 0 0 -0.6628 3.9459 1.4326 N 0 0 0 0 0 0 -4.1171 0.5342 2.0572 O 0 0 0 0 0 0 -3.6478 0.2892 3.3740 C 0 0 0 0 0 0 -5.0521 0.9459 -0.4049 O 0 0 0 0 0 0 -5.5768 1.1399 -1.7095 C 0 0 0 0 0 0 5.8029 9.7591 1.2462 C 0 0 0 0 0 0 4.6303 6.3890 -1.6204 H 0 0 0 0 0 0 5.8428 6.9257 -2.7829 H 0 0 0 0 0 0 6.0472 7.2931 -1.0710 H 0 0 0 0 0 0 5.0391 8.6916 -4.1476 H 0 0 0 0 0 0 3.7893 10.8060 -4.4615 H 0 0 0 0 0 0 2.5717 11.8361 -2.5519 H 0 0 0 0 0 0 2.6064 10.7455 -0.3216 H 0 0 0 0 0 0 0.7768 6.2365 1.9576 H 0 0 0 0 0 0 1.8663 5.0038 1.3674 H 0 0 0 0 0 0 -3.7119 2.8743 -1.8388 H 0 0 0 0 0 0 -1.9705 2.1047 2.7524 H 0 0 0 0 0 0 -4.2575 -0.4890 3.8328 H 0 0 0 0 0 0 -2.6148 -0.0613 3.3704 H 0 0 0 0 0 0 -3.7272 1.1803 3.9980 H 0 0 0 0 0 0 -6.4182 0.4640 -1.8616 H 0 0 0 0 0 0 -5.9441 2.1581 -1.8445 H 0 0 0 0 0 0 -4.8331 0.9174 -2.4758 H 0 0 0 0 0 0 5.3900 10.7551 1.0879 H 0 0 0 0 0 0 6.3768 9.7630 2.1731 H 0 0 0 0 0 0 6.4742 9.5182 0.4221 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 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 41 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03417795 > -12.3474 > 0.000129131 > 1 > ZINC03417795-1165 $$$$ ZINC03417795 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.2598 8.6359 -2.6124 C 0 0 0 0 0 0 2.8819 9.3414 -1.3210 C 0 0 0 0 0 0 2.0397 10.4726 -1.3664 C 0 0 0 0 0 0 1.6765 11.1378 -0.1795 C 0 0 0 0 0 0 2.1522 10.6761 1.0622 C 0 0 0 0 0 0 2.9924 9.5482 1.1173 C 0 0 0 0 0 0 3.3580 8.8792 -0.0696 C 0 0 0 0 0 0 4.2067 7.7554 0.0120 N 0 0 0 0 0 0 5.5469 7.7536 0.0365 C 0 0 0 0 0 0 6.0328 6.5117 0.1125 N 0 0 0 0 0 0 4.9239 5.6712 0.1400 N 0 0 0 0 0 0 3.8481 6.4650 0.0783 C 0 0 0 0 0 0 2.1669 5.9261 0.0809 S 0 0 0 0 0 0 2.4411 4.1212 0.0210 C 0 0 0 0 0 0 1.1897 3.2634 -0.0334 C 0 0 0 0 0 0 1.2784 1.9767 -0.1854 N 0 0 0 0 0 0 0.0434 4.9759 0.1971 H 0 0 0 0 0 0 0.0877 1.2384 -0.2275 C 0 0 0 0 0 0 0.0671 0.0162 -0.3677 O 0 0 0 0 0 0 -1.2304 1.9826 -0.0950 C 0 0 0 0 0 0 -2.4710 1.3142 -0.1293 C 0 0 0 0 0 0 -3.6836 2.0388 -0.0037 C 0 0 0 0 0 0 -3.6485 3.4450 0.1574 C 0 0 0 0 0 0 -2.3994 4.1156 0.1917 C 0 0 0 0 0 0 -1.2038 3.3838 0.0661 C 0 0 0 0 0 0 0.0033 3.9700 0.0916 N 0 0 0 0 0 0 -4.8632 4.0902 0.2736 O 0 0 0 0 0 0 -4.8723 5.4992 0.4418 C 0 0 0 0 0 0 -4.9292 1.4463 -0.0293 O 0 0 0 0 0 0 -5.0074 0.0375 -0.1859 C 0 0 0 0 0 0 6.3783 8.9920 -0.0193 C 0 0 0 0 0 0 2.8586 7.6220 -2.6221 H 0 0 0 0 0 0 2.8683 9.1604 -3.4843 H 0 0 0 0 0 0 4.3435 8.5769 -2.7160 H 0 0 0 0 0 0 1.6658 10.8372 -2.3126 H 0 0 0 0 0 0 1.0307 12.0035 -0.2223 H 0 0 0 0 0 0 1.8720 11.1865 1.9725 H 0 0 0 0 0 0 3.3537 9.1963 2.0731 H 0 0 0 0 0 0 3.0232 3.8258 0.8951 H 0 0 0 0 0 0 3.0540 3.8915 -0.8520 H 0 0 0 0 0 0 -2.4711 0.2425 -0.2532 H 0 0 0 0 0 0 -2.3452 5.1856 0.3133 H 0 0 0 0 0 0 -5.9034 5.8438 0.5188 H 0 0 0 0 0 0 -4.3573 5.7950 1.3567 H 0 0 0 0 0 0 -4.4190 6.0056 -0.4113 H 0 0 0 0 0 0 -6.0542 -0.2659 -0.1836 H 0 0 0 0 0 0 -4.5740 -0.2832 -1.1341 H 0 0 0 0 0 0 -4.5122 -0.4833 0.6347 H 0 0 0 0 0 0 6.1802 9.6161 0.8518 H 0 0 0 0 0 0 7.4376 8.7340 -0.0295 H 0 0 0 0 0 0 6.1493 9.5587 -0.9216 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 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 41 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03417795 > -0.306166 > 0.000141365 > 1 > ZINC03417795-1166 $$$$ ZINC03417795 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.2306 7.0007 0.4895 C 0 0 0 0 0 0 1.3598 7.5825 1.3229 C 0 0 0 0 0 0 1.0519 8.0966 2.6000 C 0 0 0 0 0 0 2.0606 8.6488 3.4116 C 0 0 0 0 0 0 3.3889 8.6928 2.9503 C 0 0 0 0 0 0 3.7067 8.1846 1.6773 C 0 0 0 0 0 0 2.7008 7.6264 0.8589 C 0 0 0 0 0 0 3.0625 7.1338 -0.4161 N 0 0 0 0 0 0 2.7949 7.6841 -1.6115 C 0 0 0 0 0 0 3.3075 6.9609 -2.6110 N 0 0 0 0 0 0 3.9656 5.8929 -2.0096 N 0 0 0 0 0 0 3.7917 6.0404 -0.6913 C 0 0 0 0 0 0 4.4831 4.9803 0.5316 S 0 0 0 0 0 0 3.8084 3.4210 -0.1077 C 0 0 0 0 0 0 2.2933 3.4494 -0.0288 C 0 0 0 0 0 0 1.7544 3.4146 1.1872 N 0 0 0 0 0 0 0.5848 3.4107 3.1333 H 0 0 0 0 0 0 0.4235 3.4813 1.2634 C 0 0 0 0 0 0 -0.1211 3.4658 2.5083 O 0 0 0 0 0 0 -0.3796 3.5886 0.1166 C 0 0 0 0 0 0 -1.7836 3.6791 0.1768 C 0 0 0 0 0 0 -2.5382 3.8107 -1.0141 C 0 0 0 0 0 0 -1.8708 3.8486 -2.2608 C 0 0 0 0 0 0 -0.4595 3.7491 -2.2986 C 0 0 0 0 0 0 0.2930 3.6169 -1.1206 C 0 0 0 0 0 0 1.6308 3.5433 -1.1734 N 0 0 0 0 0 0 -2.6540 3.9869 -3.3887 O 0 0 0 0 0 0 -2.0148 4.0357 -4.6551 C 0 0 0 0 0 0 -3.9121 3.9132 -1.0350 O 0 0 0 0 0 0 -4.6186 3.8323 0.1936 C 0 0 0 0 0 0 2.0314 8.9536 -1.8016 C 0 0 0 0 0 0 0.5916 6.3322 -0.2901 H 0 0 0 0 0 0 -0.4521 6.4304 1.1199 H 0 0 0 0 0 0 -0.3388 7.8000 0.0159 H 0 0 0 0 0 0 0.0350 8.0683 2.9647 H 0 0 0 0 0 0 1.8151 9.0381 4.3895 H 0 0 0 0 0 0 4.1649 9.1143 3.5727 H 0 0 0 0 0 0 4.7299 8.2194 1.3310 H 0 0 0 0 0 0 4.1881 2.5920 0.4885 H 0 0 0 0 0 0 4.1421 3.2620 -1.1341 H 0 0 0 0 0 0 -2.2565 3.6517 1.1459 H 0 0 0 0 0 0 0.0926 3.7786 -3.2225 H 0 0 0 0 0 0 -2.7688 4.1482 -5.4340 H 0 0 0 0 0 0 -1.3370 4.8874 -4.7269 H 0 0 0 0 0 0 -1.4646 3.1162 -4.8593 H 0 0 0 0 0 0 -5.6882 3.9057 -0.0025 H 0 0 0 0 0 0 -4.4408 2.8799 0.6949 H 0 0 0 0 0 0 -4.3502 4.6508 0.8628 H 0 0 0 0 0 0 2.2234 9.6490 -0.9847 H 0 0 0 0 0 0 2.3303 9.4298 -2.7355 H 0 0 0 0 0 0 0.9639 8.7428 -1.8483 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 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 41 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 28 45 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 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03417795 > -112.099 > 7.09451e-05 > 1 > ZINC03417795-1167 $$$$ ZINC03418098 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.1494 14.0463 -2.2083 C 0 0 0 0 0 0 -6.7371 13.0872 -1.1938 C 0 0 0 0 0 0 -7.7458 13.5211 -0.3099 C 0 0 0 0 0 0 -8.2821 12.6311 0.6402 C 0 0 0 0 0 0 -7.8141 11.3044 0.7072 C 0 0 0 0 0 0 -6.8098 10.8587 -0.1794 C 0 0 0 0 0 0 -6.2699 11.7583 -1.1233 C 0 0 0 0 0 0 -6.3160 9.4844 -0.1318 C 0 0 0 0 0 0 -5.0094 9.2108 -0.0447 N 0 0 0 0 0 0 -4.9040 7.8412 -0.0438 N 0 0 0 0 0 0 -6.1543 7.3899 -0.1411 C 0 0 0 0 0 0 -7.0785 8.3685 -0.1951 N 0 0 0 0 0 0 -8.5225 8.2389 -0.3264 C 0 0 0 0 0 0 -9.1870 7.8182 0.9910 C 0 0 0 0 0 0 -10.5908 7.8845 0.8194 O 0 0 0 0 0 0 -11.3029 7.4726 1.9741 C 0 0 0 0 0 0 -6.5837 5.6833 -0.2043 S 0 0 0 0 0 0 -4.9061 4.9765 -0.0899 C 0 0 0 0 0 0 -4.8839 3.4444 -0.0995 C 0 0 0 0 0 0 -5.9370 2.8080 -0.1666 O 0 0 0 0 0 0 -3.5481 2.7808 -0.0237 C 0 0 0 0 0 0 -3.4792 1.3695 -0.0355 C 0 0 0 0 0 0 -2.2383 0.7078 0.0365 C 0 0 0 0 0 0 -1.0378 1.4415 0.1296 C 0 0 0 0 0 0 -1.1003 2.8552 0.1304 C 0 0 0 0 0 0 -2.3418 3.5169 0.0583 C 0 0 0 0 0 0 0.1753 0.7009 0.1829 N 0 0 0 0 0 0 1.4024 1.0988 0.5608 C 0 0 0 0 0 0 1.6870 2.2246 0.9591 O 0 0 0 0 0 0 2.4923 0.0379 0.4926 C 0 0 0 0 0 0 -5.2894 14.5633 -1.7819 H 0 0 0 0 0 0 -5.8218 13.5154 -3.1027 H 0 0 0 0 0 0 -6.8841 14.7929 -2.5112 H 0 0 0 0 0 0 -8.1077 14.5387 -0.3525 H 0 0 0 0 0 0 -9.0506 12.9682 1.3208 H 0 0 0 0 0 0 -8.2241 10.6346 1.4470 H 0 0 0 0 0 0 -5.4908 11.4196 -1.7922 H 0 0 0 0 0 0 -8.9378 9.1842 -0.6748 H 0 0 0 0 0 0 -8.7398 7.5084 -1.1064 H 0 0 0 0 0 0 -8.8892 6.8047 1.2637 H 0 0 0 0 0 0 -8.8838 8.4771 1.8053 H 0 0 0 0 0 0 -11.0661 8.1040 2.8315 H 0 0 0 0 0 0 -12.3746 7.5460 1.7892 H 0 0 0 0 0 0 -11.0771 6.4362 2.2293 H 0 0 0 0 0 0 -4.4372 5.3279 0.8292 H 0 0 0 0 0 0 -4.3126 5.3429 -0.9274 H 0 0 0 0 0 0 -4.3862 0.7836 -0.0999 H 0 0 0 0 0 0 -2.2231 -0.3724 0.0261 H 0 0 0 0 0 0 -0.2059 3.4584 0.1794 H 0 0 0 0 0 0 -2.3368 4.5970 0.0664 H 0 0 0 0 0 0 0.0971 -0.2736 -0.0573 H 0 0 0 0 0 0 2.5923 -0.3459 -0.5226 H 0 0 0 0 0 0 3.4521 0.4616 0.7904 H 0 0 0 0 0 0 2.2645 -0.7895 1.1644 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03418098 > 7.4798 > 5.0224e-05 > 1 > ZINC03418098-1168 $$$$ ZINC03419558 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.2280 4.5794 0.8837 C 0 0 0 0 0 0 4.4981 4.0461 0.5356 O 0 0 0 0 0 0 4.6391 2.6780 0.5263 C 0 0 0 0 0 0 3.7353 1.7815 1.1532 C 0 0 0 0 0 0 3.9317 0.3841 1.0816 C 0 0 0 0 0 0 5.0345 -0.1550 0.3818 C 0 0 0 0 0 0 5.9366 0.7661 -0.2060 C 0 0 0 0 0 0 5.7615 2.1561 -0.1432 C 0 0 0 0 0 0 6.9530 0.0741 -0.8300 O 0 0 0 0 0 0 6.6854 -1.2571 -0.6545 C 0 0 0 0 0 0 5.5253 -1.4646 0.0574 C 0 0 0 0 0 0 4.8911 -2.7890 0.3844 C 0 0 0 0 0 0 3.9553 -3.1228 -0.7800 C 0 0 0 0 0 0 4.1236 -4.1230 -1.4734 O 0 0 0 0 0 0 2.9846 -2.2126 -0.9477 O 0 0 0 0 0 0 2.1208 -2.3009 -2.0783 C 0 0 0 0 0 0 1.2944 -1.0161 -2.2045 C 0 0 0 0 0 0 0.5973 -0.8395 -3.2014 O 0 0 0 0 0 0 1.3690 -0.1519 -1.1777 N 0 0 0 0 0 0 0.7319 1.1039 -1.0224 C 0 0 0 0 0 0 0.4156 1.5267 0.2838 C 0 0 0 0 0 0 -0.1639 2.7902 0.5029 C 0 0 0 0 0 0 -0.4236 3.6613 -0.5777 C 0 0 0 0 0 0 -0.1058 3.2323 -1.8862 C 0 0 0 0 0 0 0.4664 1.9655 -2.1095 C 0 0 0 0 0 0 -0.9575 4.8835 -0.3509 N 0 0 0 0 0 0 -0.7322 6.0544 -1.2003 C 0 0 0 0 0 0 -2.0355 6.4823 -1.9012 C 0 0 0 0 0 0 -3.0381 6.7413 -0.9221 O 0 0 0 0 0 0 -3.3193 5.5859 -0.1364 C 0 0 0 0 0 0 -2.0459 5.1204 0.5991 C 0 0 0 0 0 0 2.4341 4.1459 0.2743 H 0 0 0 0 0 0 3.0028 4.4205 1.9386 H 0 0 0 0 0 0 3.2274 5.6546 0.7061 H 0 0 0 0 0 0 2.8809 2.1529 1.6991 H 0 0 0 0 0 0 3.2394 -0.2830 1.5698 H 0 0 0 0 0 0 6.4717 2.8139 -0.6183 H 0 0 0 0 0 0 7.3981 -1.9303 -1.1121 H 0 0 0 0 0 0 4.3214 -2.7439 1.3123 H 0 0 0 0 0 0 5.6386 -3.5755 0.4906 H 0 0 0 0 0 0 1.4493 -3.1547 -1.9769 H 0 0 0 0 0 0 2.6938 -2.4334 -2.9984 H 0 0 0 0 0 0 1.9480 -0.4689 -0.4149 H 0 0 0 0 0 0 0.6178 0.8880 1.1304 H 0 0 0 0 0 0 -0.3810 3.0954 1.5152 H 0 0 0 0 0 0 -0.3058 3.8614 -2.7398 H 0 0 0 0 0 0 0.7082 1.6737 -3.1212 H 0 0 0 0 0 0 -0.3751 6.8727 -0.5736 H 0 0 0 0 0 0 0.0558 5.8770 -1.9323 H 0 0 0 0 0 0 -2.3752 5.7124 -2.5960 H 0 0 0 0 0 0 -1.8686 7.3876 -2.4851 H 0 0 0 0 0 0 -3.7103 4.7892 -0.7715 H 0 0 0 0 0 0 -4.1007 5.8291 0.5837 H 0 0 0 0 0 0 -2.2792 4.2237 1.1731 H 0 0 0 0 0 0 -1.7331 5.8801 1.3167 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03419558 > 7.77928 > 0.000104276 > 1 > ZINC03419558-1169 $$$$ ZINC03419692 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0742 -2.6471 0.9707 C 0 0 0 0 0 0 3.2346 -1.9987 -0.0775 C 0 0 0 0 0 0 3.5014 -1.8798 -1.4177 C 0 0 0 0 0 0 2.4743 -1.1974 -2.1350 C 0 0 0 0 0 0 1.4333 -0.7966 -1.3388 C 0 0 0 0 0 0 1.7015 -1.2687 0.3262 S 0 0 0 0 0 0 0.1914 -0.0776 -1.6962 C 0 0 0 0 0 0 -0.0839 0.1440 -2.8732 O 0 0 0 0 0 0 -0.5958 0.3337 -0.7006 N 0 0 0 0 0 0 -1.8413 1.0553 -0.8975 C 0 0 0 0 0 0 -2.5322 1.2618 0.4475 C 0 0 0 0 0 0 -2.0201 0.8880 1.5045 O 0 0 0 0 0 0 -3.7188 1.8776 0.3249 O 0 0 0 0 0 0 -4.5133 2.1663 1.4807 C 0 0 1 0 0 0 -4.4122 1.3769 2.2288 H 0 0 0 0 0 0 -4.0739 3.5092 2.0949 C 0 0 0 0 0 0 -6.0024 2.1920 1.0918 C 0 0 0 0 0 0 -6.8317 2.5801 1.9119 O 0 0 0 0 0 0 -6.3020 1.7855 -0.1552 N 0 0 0 0 0 0 -7.5590 1.6873 -0.8106 C 0 0 0 0 0 0 -7.5452 1.5364 -2.2122 C 0 0 0 0 0 0 -8.7492 1.4186 -2.9321 C 0 0 0 0 0 0 -9.9941 1.4394 -2.2663 C 0 0 0 0 0 0 -10.0053 1.5797 -0.8608 C 0 0 0 0 0 0 -8.8032 1.7003 -0.1378 C 0 0 0 0 0 0 -11.1460 1.3260 -2.9679 N 0 0 0 0 0 0 -12.3847 0.7505 -2.4412 C 0 0 0 0 0 0 -13.4943 1.8160 -2.3628 C 0 0 0 0 0 0 -13.6997 2.3844 -3.6534 O 0 0 0 0 0 0 -12.5192 3.0120 -4.1473 C 0 0 0 0 0 0 -11.3741 1.9842 -4.2556 C 0 0 0 0 0 0 4.3370 -1.9335 1.7519 H 0 0 0 0 0 0 3.5396 -3.4753 1.4365 H 0 0 0 0 0 0 4.9999 -3.0396 0.5491 H 0 0 0 0 0 0 4.3883 -2.2554 -1.9075 H 0 0 0 0 0 0 2.5231 -1.0204 -3.1998 H 0 0 0 0 0 0 -0.3410 0.1361 0.2581 H 0 0 0 0 0 0 -1.6393 2.0214 -1.3609 H 0 0 0 0 0 0 -2.4941 0.4929 -1.5659 H 0 0 0 0 0 0 -3.0324 3.4761 2.4144 H 0 0 0 0 0 0 -4.1819 4.3263 1.3812 H 0 0 0 0 0 0 -4.6731 3.7550 2.9727 H 0 0 0 0 0 0 -5.4878 1.5690 -0.7092 H 0 0 0 0 0 0 -6.6115 1.5106 -2.7540 H 0 0 0 0 0 0 -8.7042 1.2911 -4.0030 H 0 0 0 0 0 0 -10.9355 1.6153 -0.3153 H 0 0 0 0 0 0 -8.8671 1.7985 0.9350 H 0 0 0 0 0 0 -12.7029 -0.0521 -3.1079 H 0 0 0 0 0 0 -12.2331 0.2833 -1.4683 H 0 0 0 0 0 0 -13.2360 2.5948 -1.6433 H 0 0 0 0 0 0 -14.4262 1.3640 -2.0229 H 0 0 0 0 0 0 -12.2346 3.8375 -3.4928 H 0 0 0 0 0 0 -12.7305 3.4425 -5.1263 H 0 0 0 0 0 0 -10.4779 2.4933 -4.6101 H 0 0 0 0 0 0 -11.6222 1.2287 -5.0023 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 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 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03419692 > 14_S_13_17_16_15 > -7.82221 > 6.38083e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03419692-1170 $$$$ ZINC03419936 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 7.5795 -8.0628 -2.7838 C 0 0 0 0 0 0 7.3088 -8.4552 -1.3409 C 0 0 0 0 0 0 8.1053 -9.4628 -0.7605 C 0 0 0 0 0 0 7.9047 -9.8458 0.5754 C 0 0 0 0 0 0 6.9072 -9.2226 1.3434 C 0 0 0 0 0 0 6.0882 -8.2172 0.7771 C 0 0 0 0 0 0 6.2876 -7.8314 -0.5763 C 0 0 0 0 0 0 5.4124 -6.7455 -1.1986 C 0 0 0 0 0 0 5.0914 -7.5353 1.5287 N 0 0 0 0 0 0 4.4756 -7.8674 2.6778 C 0 0 0 0 0 0 4.6982 -8.8895 3.3221 O 0 0 0 0 0 0 3.4116 -6.8877 3.1821 C 0 0 0 0 0 0 3.3417 -5.7531 2.3207 O 0 0 0 0 0 0 2.4048 -4.8150 2.5321 C 0 0 0 0 0 0 1.5752 -4.8776 3.4392 O 0 0 0 0 0 0 2.4703 -3.7024 1.5425 C 0 0 0 0 0 0 3.5047 -3.6178 0.5785 C 0 0 0 0 0 0 3.5344 -2.5560 -0.3460 C 0 0 0 0 0 0 2.5316 -1.5661 -0.3155 C 0 0 0 0 0 0 1.4910 -1.6345 0.6480 C 0 0 0 0 0 0 1.4720 -2.7020 1.5679 C 0 0 0 0 0 0 0.4758 -0.6629 0.7105 N 0 0 0 0 0 0 0.5424 0.2996 -0.1557 C 0 0 0 0 0 0 1.5194 0.4596 -1.1385 N 0 0 0 0 0 0 2.5331 -0.4187 -1.2910 C 0 0 0 0 0 0 3.4027 -0.3106 -2.1580 O 0 0 0 0 0 0 1.3014 1.6365 -1.9695 C 0 0 0 0 0 0 0.2159 2.4393 -1.2454 C 0 0 0 0 0 0 -0.4278 1.4486 -0.2722 C 0 0 0 0 0 0 6.7528 -8.3712 -3.4241 H 0 0 0 0 0 0 7.7108 -6.9842 -2.8729 H 0 0 0 0 0 0 8.4866 -8.5354 -3.1615 H 0 0 0 0 0 0 8.8815 -9.9470 -1.3356 H 0 0 0 0 0 0 8.5222 -10.6139 1.0175 H 0 0 0 0 0 0 6.7982 -9.5290 2.3725 H 0 0 0 0 0 0 5.8009 -5.7601 -0.9414 H 0 0 0 0 0 0 5.3669 -6.8164 -2.2840 H 0 0 0 0 0 0 4.3807 -6.8144 -0.8540 H 0 0 0 0 0 0 4.7388 -6.6849 1.1197 H 0 0 0 0 0 0 3.6637 -6.5790 4.1981 H 0 0 0 0 0 0 2.4519 -7.4069 3.2186 H 0 0 0 0 0 0 4.2901 -4.3571 0.5382 H 0 0 0 0 0 0 4.3279 -2.4974 -1.0783 H 0 0 0 0 0 0 0.6783 -2.7535 2.3013 H 0 0 0 0 0 0 2.2182 2.2150 -2.0973 H 0 0 0 0 0 0 0.9638 1.3174 -2.9570 H 0 0 0 0 0 0 0.6777 3.2543 -0.6856 H 0 0 0 0 0 0 -0.5064 2.8812 -1.9329 H 0 0 0 0 0 0 -1.3770 1.0742 -0.6565 H 0 0 0 0 0 0 -0.6096 1.8998 0.7038 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 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 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03419936 > 0.569116 > 8.2083e-05 > 1 > ZINC03419936-1171 $$$$ ZINC03420064 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 5.9733 -5.6881 -2.9691 C 0 0 0 0 0 0 5.0473 -6.5276 -1.6543 S 0 0 0 0 0 0 6.0275 -7.8959 -1.0859 C 0 0 0 0 0 0 6.9552 -8.5136 -1.9504 C 0 0 0 0 0 0 7.7264 -9.6013 -1.5001 C 0 0 0 0 0 0 7.5693 -10.0766 -0.1853 C 0 0 0 0 0 0 6.6423 -9.4672 0.6817 C 0 0 0 0 0 0 5.8645 -8.3696 0.2385 C 0 0 0 0 0 0 4.9074 -7.6961 1.0447 N 0 0 0 0 0 0 4.5916 -7.8258 2.3439 C 0 0 0 0 0 0 5.0960 -8.6452 3.1079 O 0 0 0 0 0 0 3.5111 -6.8776 2.8704 C 0 0 0 0 0 0 3.4144 -5.7400 2.0186 O 0 0 0 0 0 0 2.4851 -4.8025 2.2597 C 0 0 0 0 0 0 1.6783 -4.8715 3.1871 O 0 0 0 0 0 0 2.5280 -3.6814 1.2783 C 0 0 0 0 0 0 3.5241 -3.6051 0.2746 C 0 0 0 0 0 0 3.5334 -2.5386 -0.6443 C 0 0 0 0 0 0 2.5485 -1.5334 -0.5674 C 0 0 0 0 0 0 1.5464 -1.5924 0.4369 C 0 0 0 0 0 0 1.5472 -2.6660 1.3502 C 0 0 0 0 0 0 0.5494 -0.6061 0.5454 N 0 0 0 0 0 0 0.5952 0.3595 -0.3186 C 0 0 0 0 0 0 1.5340 0.5107 -1.3394 N 0 0 0 0 0 0 2.5283 -0.3810 -1.5364 C 0 0 0 0 0 0 3.3647 -0.2789 -2.4365 O 0 0 0 0 0 0 1.2999 1.6950 -2.1552 C 0 0 0 0 0 0 0.2565 2.5096 -1.3840 C 0 0 0 0 0 0 -0.3621 1.5231 -0.3905 C 0 0 0 0 0 0 6.9820 -5.4468 -2.6331 H 0 0 0 0 0 0 6.0368 -6.3126 -3.8600 H 0 0 0 0 0 0 5.4713 -4.7596 -3.2423 H 0 0 0 0 0 0 7.0788 -8.1687 -2.9647 H 0 0 0 0 0 0 8.4353 -10.0740 -2.1646 H 0 0 0 0 0 0 8.1584 -10.9135 0.1620 H 0 0 0 0 0 0 6.5476 -9.8645 1.6804 H 0 0 0 0 0 0 4.4099 -6.9578 0.5640 H 0 0 0 0 0 0 3.7647 -6.5709 3.8868 H 0 0 0 0 0 0 2.5626 -7.4161 2.9091 H 0 0 0 0 0 0 4.2938 -4.3586 0.1949 H 0 0 0 0 0 0 4.2966 -2.4920 -1.4086 H 0 0 0 0 0 0 0.7825 -2.7113 2.1139 H 0 0 0 0 0 0 2.2193 2.2607 -2.3173 H 0 0 0 0 0 0 0.9180 1.3858 -3.1296 H 0 0 0 0 0 0 0.7527 3.3145 -0.8392 H 0 0 0 0 0 0 -0.4862 2.9658 -2.0396 H 0 0 0 0 0 0 -1.3312 1.1643 -0.7383 H 0 0 0 0 0 0 -0.4980 1.9714 0.5941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 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 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 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 28 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03420064 > -3.57623 > 8.66284e-05 > 1 > ZINC03420064-1172 $$$$ ZINC03423559 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.0071 2.0541 2.1208 C 0 0 0 0 0 0 3.1086 3.4210 1.4799 C 0 0 0 0 0 0 1.9854 4.2504 1.3653 C 0 0 0 0 0 0 2.1318 5.5257 0.7756 C 0 0 0 0 0 0 3.4212 5.9140 0.3121 C 0 0 0 0 0 0 3.6773 7.1655 -0.3077 C 0 0 0 0 0 0 4.9691 7.4963 -0.7566 C 0 0 0 0 0 0 6.0224 6.5819 -0.5964 C 0 0 0 0 0 0 5.7739 5.3391 0.0118 C 0 0 0 0 0 0 4.4899 4.9881 0.4700 C 0 0 0 0 0 0 4.3225 3.7752 1.0345 N 0 0 0 0 0 0 0.9192 6.4063 0.6740 C 0 0 0 0 0 0 0.9451 7.5900 1.0054 O 0 0 0 0 0 0 -0.1494 5.7734 0.1641 N 0 0 0 0 0 0 -1.4556 6.2732 -0.0781 C 0 0 0 0 0 0 -2.2426 5.6017 -1.0401 C 0 0 0 0 0 0 -3.5522 6.0394 -1.3206 C 0 0 0 0 0 0 -4.0803 7.1483 -0.6332 C 0 0 0 0 0 0 -3.3180 7.8078 0.3485 C 0 0 0 0 0 0 -2.0069 7.3729 0.6259 C 0 0 0 0 0 0 -5.7420 7.7116 -0.9971 S 0 0 0 0 0 0 -6.4837 6.5985 -1.6081 O 0 0 0 0 0 0 -6.2682 8.4015 0.1898 O 0 0 0 0 0 0 -5.4990 8.9097 -2.2288 N 0 0 0 0 0 0 -5.0081 10.2529 -1.8604 C 0 0 0 0 0 0 -3.5158 10.4237 -2.1998 C 0 0 0 0 0 0 -3.2331 10.0699 -3.6646 C 0 0 0 0 0 0 -3.7220 8.6463 -3.9568 C 0 0 0 0 0 0 -5.2147 8.4891 -3.6150 C 0 0 0 0 0 0 2.7477 1.3067 1.3714 H 0 0 0 0 0 0 3.9560 1.7672 2.5757 H 0 0 0 0 0 0 2.2451 2.0448 2.8999 H 0 0 0 0 0 0 1.0333 3.9259 1.7626 H 0 0 0 0 0 0 2.8971 7.8986 -0.4465 H 0 0 0 0 0 0 5.1515 8.4563 -1.2211 H 0 0 0 0 0 0 7.0171 6.8314 -0.9374 H 0 0 0 0 0 0 6.5766 4.6296 0.1382 H 0 0 0 0 0 0 0.0474 4.8323 -0.1377 H 0 0 0 0 0 0 -1.8488 4.7515 -1.5783 H 0 0 0 0 0 0 -4.1572 5.5350 -2.0602 H 0 0 0 0 0 0 -3.7443 8.6459 0.8806 H 0 0 0 0 0 0 -1.4454 7.8927 1.3888 H 0 0 0 0 0 0 -5.5973 10.9943 -2.4014 H 0 0 0 0 0 0 -5.1841 10.4427 -0.8008 H 0 0 0 0 0 0 -2.9082 9.7963 -1.5483 H 0 0 0 0 0 0 -3.2091 11.4512 -2.0003 H 0 0 0 0 0 0 -2.1663 10.1541 -3.8743 H 0 0 0 0 0 0 -3.7401 10.7781 -4.3212 H 0 0 0 0 0 0 -3.1298 7.9311 -3.3863 H 0 0 0 0 0 0 -3.5582 8.4063 -5.0080 H 0 0 0 0 0 0 -5.5378 7.4592 -3.7717 H 0 0 0 0 0 0 -5.8155 9.0999 -4.2898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 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 12 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 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 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03423559 > -30.0141 > 7.93587e-05 > 1 > ZINC03423559-1173 $$$$ ZINC03424255 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.7785 -0.3029 1.5579 C 0 0 0 0 0 0 -3.2158 0.9791 2.2499 C 0 0 0 0 0 0 -2.3585 1.5511 3.2131 C 0 0 0 0 0 0 -2.7126 2.7470 3.8654 C 0 0 0 0 0 0 -3.9302 3.3817 3.5587 C 0 0 0 0 0 0 -4.7969 2.8153 2.6057 C 0 0 0 0 0 0 -4.4493 1.6146 1.9505 C 0 0 0 0 0 0 -5.3569 1.0590 1.0204 N 0 0 0 0 0 0 -6.1101 -0.0428 1.1764 C 0 0 0 0 0 0 -6.8522 -0.2871 0.0931 N 0 0 0 0 0 0 -6.5706 0.7390 -0.8016 N 0 0 0 0 0 0 -5.6787 1.5287 -0.1960 C 0 0 0 0 0 0 -5.0371 3.0058 -0.9099 S 0 0 0 0 0 0 -3.9050 2.2136 -2.0953 C 0 0 1 0 0 0 -4.3768 1.2960 -2.4515 H 0 0 0 0 0 0 -3.6671 3.1184 -3.3134 C 0 0 0 0 0 0 -2.5719 1.8277 -1.4473 C 0 0 0 0 0 0 -2.0416 0.7587 -1.7355 O 0 0 0 0 0 0 -2.0728 2.7209 -0.5789 N 0 0 0 0 0 0 -0.8904 2.7059 0.2046 C 0 0 0 0 0 0 0.0654 1.6624 0.1903 C 0 0 0 0 0 0 1.2040 1.7163 1.0246 C 0 0 0 0 0 0 1.3794 2.8378 1.8654 C 0 0 0 0 0 0 0.4364 3.8825 1.8783 C 0 0 0 0 0 0 -0.7089 3.8230 1.0489 C 0 0 0 0 0 0 -1.6833 4.8004 1.0104 O 0 0 0 0 0 0 -1.5819 5.8888 1.9164 C 0 0 0 0 0 0 2.1909 0.6173 1.0241 N 0 3 0 0 0 0 3.1882 0.7386 1.7286 O 0 0 0 0 0 0 1.9649 -0.3688 0.3313 O 0 5 0 0 0 0 -6.1287 -0.8883 2.4081 C 0 0 0 0 0 0 -3.2076 -0.4016 0.5608 H 0 0 0 0 0 0 -1.6950 -0.3276 1.4419 H 0 0 0 0 0 0 -3.0715 -1.1715 2.1463 H 0 0 0 0 0 0 -1.4170 1.0767 3.4502 H 0 0 0 0 0 0 -2.0465 3.1793 4.5981 H 0 0 0 0 0 0 -4.2025 4.3011 4.0564 H 0 0 0 0 0 0 -5.7337 3.3048 2.3799 H 0 0 0 0 0 0 -4.6032 3.3201 -3.8343 H 0 0 0 0 0 0 -3.2334 4.0761 -3.0239 H 0 0 0 0 0 0 -2.9901 2.6466 -4.0270 H 0 0 0 0 0 0 -2.6517 3.5371 -0.4304 H 0 0 0 0 0 0 -0.0577 0.8024 -0.4495 H 0 0 0 0 0 0 2.2456 2.8993 2.5088 H 0 0 0 0 0 0 0.6153 4.7186 2.5365 H 0 0 0 0 0 0 -1.5736 5.5471 2.9523 H 0 0 0 0 0 0 -0.6893 6.4854 1.7240 H 0 0 0 0 0 0 -2.4468 6.5404 1.7926 H 0 0 0 0 0 0 -5.4159 -1.7058 2.3088 H 0 0 0 0 0 0 -5.8799 -0.3018 3.2922 H 0 0 0 0 0 0 -7.1224 -1.3141 2.5481 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 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 28 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 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03424255 > 14_S_13_17_16_15 > -1.53108 > 5.28407e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03424255-1174 $$$$ ZINC03424631 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8154 -10.6620 0.0765 C 0 0 0 0 0 0 3.1468 -9.1845 0.1086 C 0 0 0 0 0 0 2.2005 -8.2360 -0.3132 C 0 0 0 0 0 0 2.5163 -6.8659 -0.2842 C 0 0 0 0 0 0 3.7825 -6.4049 0.1645 C 0 0 0 0 0 0 4.7383 -7.3786 0.5894 C 0 0 0 0 0 0 4.4084 -8.7519 0.5547 C 0 0 0 0 0 0 6.1275 -7.0123 1.0944 C 0 0 0 0 0 0 4.0593 -4.9242 0.1685 C 0 0 0 0 0 0 5.1467 -4.4080 0.4306 O 0 0 0 0 0 0 2.9812 -4.1916 -0.1414 O 0 0 0 0 0 0 3.0863 -2.7764 -0.1898 C 0 0 0 0 0 0 1.7256 -2.1542 -0.5414 C 0 0 0 0 0 0 0.8722 -2.9028 -1.0370 O 0 0 0 0 0 0 1.4735 -0.6955 -0.2499 C 0 0 0 0 0 0 0.1892 -0.2247 -0.0765 C 0 0 0 0 0 0 -0.0787 1.1190 0.2101 N 0 0 0 0 0 0 0.9755 2.0440 0.3932 C 0 0 0 0 0 0 0.7583 3.2334 0.6400 O 0 0 0 0 0 0 2.2831 1.5621 0.2448 N 0 0 0 0 0 0 2.6075 0.2383 -0.1059 C 0 0 0 0 0 0 3.7889 -0.0672 -0.2921 O 0 0 0 0 0 0 3.3793 2.5022 0.4048 C 0 0 0 0 0 0 -1.4097 1.6639 0.4406 C 0 0 0 0 0 0 -1.7536 1.9282 1.9010 C 0 0 0 0 0 0 -1.5404 0.9297 2.8760 C 0 0 0 0 0 0 -1.8642 1.1748 4.2245 C 0 0 0 0 0 0 -2.4036 2.4187 4.6044 C 0 0 0 0 0 0 -2.6194 3.4170 3.6350 C 0 0 0 0 0 0 -2.2967 3.1718 2.2860 C 0 0 0 0 0 0 -0.9185 -1.0682 -0.1392 N 0 0 0 0 0 0 3.1648 -11.1049 -0.8563 H 0 0 0 0 0 0 3.2930 -11.1842 0.9060 H 0 0 0 0 0 0 1.7398 -10.8240 0.1525 H 0 0 0 0 0 0 1.2283 -8.5520 -0.6634 H 0 0 0 0 0 0 1.7578 -6.1743 -0.6223 H 0 0 0 0 0 0 5.1324 -9.4877 0.8745 H 0 0 0 0 0 0 6.0625 -6.3474 1.9561 H 0 0 0 0 0 0 6.6894 -7.8932 1.4050 H 0 0 0 0 0 0 6.7028 -6.5172 0.3115 H 0 0 0 0 0 0 3.8211 -2.4939 -0.9449 H 0 0 0 0 0 0 3.4247 -2.4015 0.7772 H 0 0 0 0 0 0 4.2224 1.9933 0.8748 H 0 0 0 0 0 0 3.6349 2.8637 -0.5919 H 0 0 0 0 0 0 3.0826 3.3223 1.0600 H 0 0 0 0 0 0 -1.4752 2.5788 -0.1528 H 0 0 0 0 0 0 -2.1467 0.9996 -0.0031 H 0 0 0 0 0 0 -1.1287 -0.0280 2.5923 H 0 0 0 0 0 0 -1.6983 0.4086 4.9679 H 0 0 0 0 0 0 -2.6501 2.6082 5.6391 H 0 0 0 0 0 0 -3.0293 4.3732 3.9261 H 0 0 0 0 0 0 -2.4576 3.9466 1.5503 H 0 0 0 0 0 0 -1.8723 -0.7414 -0.0962 H 0 0 0 0 0 0 -0.7944 -2.0156 -0.4954 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 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 31 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 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03424631 > 39.4292 > 0.000100525 > 1 > ZINC03424631-1175 $$$$ ZINC03425610 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.0724 -8.2511 0.3712 C 0 0 0 0 0 0 3.4568 -8.7140 0.7961 C 0 0 0 0 0 0 3.9192 -9.9746 0.3619 C 0 0 0 0 0 0 5.1953 -10.4327 0.7373 C 0 0 0 0 0 0 6.0154 -9.6348 1.5528 C 0 0 0 0 0 0 5.5628 -8.3763 1.9903 C 0 0 0 0 0 0 4.2836 -7.8987 1.6104 C 0 0 0 0 0 0 3.7644 -6.6435 2.0362 N 0 0 0 0 0 0 4.3947 -5.5657 2.5368 C 0 0 0 0 0 0 5.6051 -5.4893 2.7287 O 0 0 0 0 0 0 3.5038 -4.3699 2.8761 C 0 0 0 0 0 0 2.3759 -4.3599 2.0059 O 0 0 0 0 0 0 1.3985 -3.4619 2.1959 C 0 0 0 0 0 0 1.3917 -2.6446 3.1153 O 0 0 0 0 0 0 0.3130 -3.5725 1.1839 C 0 0 0 0 0 0 0.4495 -4.3654 0.0168 C 0 0 0 0 0 0 -0.5983 -4.4431 -0.9237 C 0 0 0 0 0 0 -1.7896 -3.7223 -0.7117 C 0 0 0 0 0 0 -1.9235 -2.9207 0.4380 C 0 0 0 0 0 0 -0.8883 -2.8570 1.3886 C 0 0 0 0 0 0 -3.4333 -1.9954 0.7155 S 0 0 0 0 0 0 -3.6785 -1.9490 2.1644 O 0 0 0 0 0 0 -4.4623 -2.5046 -0.2035 O 0 0 0 0 0 0 -3.0404 -0.3828 0.2055 N 0 0 0 0 0 0 -3.2105 0.0363 -1.1940 C 0 0 0 0 0 0 -2.0651 -0.4220 -2.1139 C 0 0 0 0 0 0 -0.6306 -0.1875 -1.6008 C 0 0 0 0 0 0 -0.4506 1.0058 -0.6468 C 0 0 0 0 0 0 -0.8282 0.6661 0.8065 C 0 0 0 0 0 0 -2.3380 0.5620 1.0928 C 0 0 0 0 0 0 7.2388 -10.0821 1.9207 F 0 0 0 0 0 0 2.1384 -7.3230 -0.1969 H 0 0 0 0 0 0 1.5819 -8.9920 -0.2609 H 0 0 0 0 0 0 1.4375 -8.0865 1.2422 H 0 0 0 0 0 0 3.2988 -10.6013 -0.2623 H 0 0 0 0 0 0 5.5488 -11.3979 0.4057 H 0 0 0 0 0 0 6.2199 -7.8025 2.6253 H 0 0 0 0 0 0 2.7786 -6.5005 1.8833 H 0 0 0 0 0 0 4.0748 -3.4460 2.7672 H 0 0 0 0 0 0 3.1950 -4.4523 3.9199 H 0 0 0 0 0 0 1.3599 -4.9147 -0.1756 H 0 0 0 0 0 0 -0.4886 -5.0516 -1.8101 H 0 0 0 0 0 0 -2.6005 -3.7740 -1.4241 H 0 0 0 0 0 0 -1.0293 -2.2477 2.2710 H 0 0 0 0 0 0 -3.3084 1.1214 -1.2365 H 0 0 0 0 0 0 -4.1590 -0.3517 -1.5686 H 0 0 0 0 0 0 -2.1833 0.1021 -3.0632 H 0 0 0 0 0 0 -2.1893 -1.4763 -2.3591 H 0 0 0 0 0 0 -0.2673 -1.0914 -1.1114 H 0 0 0 0 0 0 0.0203 -0.0548 -2.4658 H 0 0 0 0 0 0 0.6035 1.2859 -0.6564 H 0 0 0 0 0 0 -0.9924 1.8831 -1.0018 H 0 0 0 0 0 0 -0.4248 1.4449 1.4549 H 0 0 0 0 0 0 -0.3183 -0.2445 1.1148 H 0 0 0 0 0 0 -2.8011 1.5447 0.9983 H 0 0 0 0 0 0 -2.4930 0.2684 2.1319 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 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 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03425610 > -7.49536 > 0.000102731 > 1 > ZINC03425610-1176 $$$$ ZINC03425694 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.3217 -0.8857 3.3398 C 0 0 0 0 0 0 -0.1563 -0.5129 1.9235 C 0 0 1 0 0 0 -1.1126 -1.0008 1.7226 H 0 0 0 0 0 0 -0.4160 0.9988 1.7986 C 0 0 0 0 0 0 -1.0655 1.5766 2.6675 O 0 0 0 0 0 0 0.1023 1.6032 0.7172 N 0 0 0 0 0 0 0.0778 2.9638 0.3180 C 0 0 0 0 0 0 -0.7561 3.9562 0.8880 C 0 0 0 0 0 0 -0.7077 5.2796 0.4064 C 0 0 0 0 0 0 0.1652 5.6200 -0.6452 C 0 0 0 0 0 0 0.9904 4.6335 -1.2186 C 0 0 0 0 0 0 0.9436 3.3114 -0.7385 C 0 0 0 0 0 0 1.7371 2.3611 -1.2916 F 0 0 0 0 0 0 0.8293 -0.8999 0.9615 O 0 0 0 0 0 0 0.8407 -2.1395 0.4347 C 0 0 0 0 0 0 0.0477 -3.0252 0.7516 O 0 0 0 0 0 0 1.9172 -2.3238 -0.5781 C 0 0 0 0 0 0 2.8515 -1.3009 -0.8816 C 0 0 0 0 0 0 3.8564 -1.5102 -1.8484 C 0 0 0 0 0 0 3.9418 -2.7447 -2.5207 C 0 0 0 0 0 0 3.0182 -3.7639 -2.2215 C 0 0 0 0 0 0 2.0097 -3.5582 -1.2613 C 0 0 0 0 0 0 3.1257 -5.3407 -3.0661 S 0 0 0 0 0 0 1.7707 -5.8999 -3.1795 O 0 0 0 0 0 0 3.9806 -5.1824 -4.2521 O 0 0 0 0 0 0 3.9925 -6.3122 -1.9258 N 0 0 0 0 0 0 5.4554 -6.1794 -1.8250 C 0 0 0 0 0 0 6.1511 -7.4680 -2.2902 C 0 0 0 0 0 0 6.2186 -8.5603 -1.2132 C 0 0 0 0 0 0 4.8469 -9.0257 -0.7030 C 0 0 0 0 0 0 4.0770 -7.9258 0.0466 C 0 0 0 0 0 0 3.2370 -7.0127 -0.8678 C 0 0 0 0 0 0 1.2621 -0.3910 3.5841 H 0 0 0 0 0 0 -0.4119 -0.5930 4.0922 H 0 0 0 0 0 0 0.4717 -1.9609 3.4358 H 0 0 0 0 0 0 0.6554 0.9981 0.1269 H 0 0 0 0 0 0 -1.4429 3.7279 1.6890 H 0 0 0 0 0 0 -1.3453 6.0338 0.8458 H 0 0 0 0 0 0 0.1997 6.6355 -1.0131 H 0 0 0 0 0 0 1.6599 4.8864 -2.0272 H 0 0 0 0 0 0 2.8124 -0.3438 -0.3805 H 0 0 0 0 0 0 4.5611 -0.7227 -2.0756 H 0 0 0 0 0 0 4.7061 -2.9167 -3.2650 H 0 0 0 0 0 0 1.3095 -4.3576 -1.0611 H 0 0 0 0 0 0 5.7783 -5.3616 -2.4705 H 0 0 0 0 0 0 5.7521 -5.8894 -0.8172 H 0 0 0 0 0 0 7.1713 -7.2232 -2.5878 H 0 0 0 0 0 0 5.6654 -7.8492 -3.1902 H 0 0 0 0 0 0 6.8219 -8.2104 -0.3747 H 0 0 0 0 0 0 6.7503 -9.4196 -1.6237 H 0 0 0 0 0 0 5.0073 -9.8624 -0.0220 H 0 0 0 0 0 0 4.2457 -9.4186 -1.5244 H 0 0 0 0 0 0 4.7481 -7.3437 0.6786 H 0 0 0 0 0 0 3.3862 -8.4093 0.7386 H 0 0 0 0 0 0 2.7212 -6.2703 -0.2586 H 0 0 0 0 0 0 2.4540 -7.6051 -1.3442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 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 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 2 0 0 0 23 26 1 0 0 0 26 32 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03425694 > 2_S_14_4_1_3 > -11.6659 > 9.70252e-05 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC03425694-1177 $$$$ ZINC03425708 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.3807 -0.2508 3.3241 C 0 0 0 0 0 0 7.1522 -0.4232 1.8125 C 0 0 1 0 0 0 7.2685 -1.4850 1.5842 H 0 0 0 0 0 0 5.7394 0.0191 1.3716 C 0 0 0 0 0 0 5.0652 0.7374 2.1082 O 0 0 0 0 0 0 5.3332 -0.4239 0.1689 N 0 0 0 0 0 0 4.1130 -0.1899 -0.5182 C 0 0 0 0 0 0 2.9115 0.1963 0.1239 C 0 0 0 0 0 0 1.7361 0.3906 -0.6274 C 0 0 0 0 0 0 1.7464 0.1949 -2.0212 C 0 0 0 0 0 0 2.9345 -0.2001 -2.6641 C 0 0 0 0 0 0 4.1107 -0.3952 -1.9146 C 0 0 0 0 0 0 8.1508 0.3435 1.1360 O 0 0 0 0 0 0 8.5074 0.0755 -0.1389 C 0 0 0 0 0 0 8.0199 -0.8447 -0.7998 O 0 0 0 0 0 0 9.5465 1.0031 -0.6632 C 0 0 0 0 0 0 10.0960 2.0428 0.1280 C 0 0 0 0 0 0 11.0797 2.9041 -0.4008 C 0 0 0 0 0 0 11.5279 2.7335 -1.7250 C 0 0 0 0 0 0 10.9872 1.7004 -2.5132 C 0 0 0 0 0 0 9.9989 0.8437 -1.9931 C 0 0 0 0 0 0 11.5649 1.4638 -4.1932 S 0 0 0 0 0 0 10.4918 0.8250 -4.9693 O 0 0 0 0 0 0 12.1862 2.7146 -4.6534 O 0 0 0 0 0 0 12.8357 0.3004 -3.9972 N 0 0 0 0 0 0 14.1591 0.8117 -3.5838 C 0 0 0 0 0 0 15.2489 -0.2577 -3.3758 C 0 0 0 0 0 0 15.1530 -0.9829 -2.0242 C 0 0 0 0 0 0 14.0678 -2.0637 -1.9782 C 0 0 0 0 0 0 12.6599 -1.5380 -2.2847 C 0 0 0 0 0 0 12.4787 -1.1117 -3.7531 C 0 0 0 0 0 0 7.3181 0.7982 3.6166 H 0 0 0 0 0 0 6.6332 -0.7986 3.8991 H 0 0 0 0 0 0 8.3627 -0.6209 3.6173 H 0 0 0 0 0 0 6.0463 -0.9137 -0.3575 H 0 0 0 0 0 0 2.8658 0.3442 1.1926 H 0 0 0 0 0 0 0.8248 0.6895 -0.1301 H 0 0 0 0 0 0 0.8436 0.3457 -2.5956 H 0 0 0 0 0 0 2.9445 -0.3527 -3.7336 H 0 0 0 0 0 0 5.0137 -0.6970 -2.4261 H 0 0 0 0 0 0 9.7673 2.1953 1.1469 H 0 0 0 0 0 0 11.4885 3.6974 0.2090 H 0 0 0 0 0 0 12.2797 3.3873 -2.1433 H 0 0 0 0 0 0 9.5998 0.0637 -2.6266 H 0 0 0 0 0 0 14.4953 1.5040 -4.3577 H 0 0 0 0 0 0 14.0454 1.4131 -2.6815 H 0 0 0 0 0 0 16.2113 0.2552 -3.4004 H 0 0 0 0 0 0 15.2802 -0.9622 -4.2077 H 0 0 0 0 0 0 14.9955 -0.2595 -1.2232 H 0 0 0 0 0 0 16.1129 -1.4555 -1.8122 H 0 0 0 0 0 0 14.0682 -2.5158 -0.9857 H 0 0 0 0 0 0 14.3187 -2.8680 -2.6712 H 0 0 0 0 0 0 12.3919 -0.7316 -1.6018 H 0 0 0 0 0 0 11.9545 -2.3443 -2.0795 H 0 0 0 0 0 0 11.4374 -1.2659 -4.0377 H 0 0 0 0 0 0 13.0489 -1.7539 -4.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03425708 > 2_S_13_4_1_3 > -9.16083 > 9.50482e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03425708-1178 $$$$ ZINC03429528 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.4571 6.6641 0.5453 C 0 0 0 0 0 0 2.0521 7.2754 0.4340 C 0 0 0 0 0 0 1.5129 7.1911 -0.9188 N 0 0 0 0 0 0 0.6188 6.3187 -1.4435 C 0 0 0 0 0 0 0.3167 6.5989 -2.7167 N 0 0 0 0 0 0 1.0691 7.6949 -3.0609 N 0 0 0 0 0 0 1.7541 8.0091 -1.9637 C 0 0 0 0 0 0 2.8712 9.3666 -1.8479 S 0 0 0 0 0 0 2.3406 10.3208 -3.3130 C 0 0 0 0 0 0 2.8782 11.7515 -3.3447 C 0 0 0 0 0 0 2.9667 12.3418 -4.4182 O 0 0 0 0 0 0 3.1949 12.2806 -2.1543 N 0 0 0 0 0 0 3.7364 13.5397 -1.7933 C 0 0 0 0 0 0 4.1571 14.5239 -2.7186 C 0 0 0 0 0 0 4.7256 15.7274 -2.2583 C 0 0 0 0 0 0 4.8823 15.9531 -0.8775 C 0 0 0 0 0 0 4.4647 14.9770 0.0470 C 0 0 0 0 0 0 3.8858 13.7734 -0.4047 C 0 0 0 0 0 0 3.4666 12.8472 0.4858 N 0 0 0 0 0 0 2.0715 12.8064 0.9179 C 0 0 0 0 0 0 1.6542 11.3813 1.3293 C 0 0 0 0 0 0 2.5576 10.8585 2.2996 O 0 0 0 0 0 0 3.8954 10.8067 1.8110 C 0 0 0 0 0 0 4.3788 12.2217 1.4382 C 0 0 0 0 0 0 -0.0152 5.2108 -0.7273 C 0 0 0 0 0 0 0.4961 4.3728 0.2332 C 0 0 0 0 0 0 -0.4481 3.4108 0.7006 C 0 0 0 0 0 0 -1.6692 3.5251 0.0897 C 0 0 0 0 0 0 -1.6817 4.8180 -1.0795 S 0 0 0 0 0 0 3.4688 5.6181 0.2396 H 0 0 0 0 0 0 4.1723 7.1988 -0.0807 H 0 0 0 0 0 0 3.8200 6.7153 1.5723 H 0 0 0 0 0 0 2.0783 8.3231 0.7343 H 0 0 0 0 0 0 1.3648 6.7924 1.1275 H 0 0 0 0 0 0 2.6521 9.7959 -4.2168 H 0 0 0 0 0 0 1.2520 10.3797 -3.3362 H 0 0 0 0 0 0 3.0631 11.6751 -1.3551 H 0 0 0 0 0 0 4.0633 14.3749 -3.7834 H 0 0 0 0 0 0 5.0464 16.4751 -2.9694 H 0 0 0 0 0 0 5.3206 16.8762 -0.5270 H 0 0 0 0 0 0 4.5796 15.1603 1.1049 H 0 0 0 0 0 0 1.9461 13.4848 1.7630 H 0 0 0 0 0 0 1.4178 13.1719 0.1240 H 0 0 0 0 0 0 1.6207 10.7263 0.4591 H 0 0 0 0 0 0 0.6489 11.3930 1.7508 H 0 0 0 0 0 0 3.9537 10.1398 0.9496 H 0 0 0 0 0 0 4.5384 10.3821 2.5822 H 0 0 0 0 0 0 5.3837 12.1720 1.0157 H 0 0 0 0 0 0 4.4410 12.8403 2.3347 H 0 0 0 0 0 0 1.5064 4.4081 0.6105 H 0 0 0 0 0 0 -0.2001 2.6776 1.4551 H 0 0 0 0 0 0 -2.5594 2.9313 0.2444 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 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 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 11 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 18 1 0 0 0 17 41 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 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 M END > ZINC03429528 > 16.4225 > 8.79265e-05 > 1 > ZINC03429528-1179 $$$$ ZINC03430290 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.8874 4.1168 3.6872 C 0 0 0 0 0 0 -2.4641 2.8412 4.4172 C 0 0 0 0 0 0 -1.3444 2.2926 3.7396 O 0 0 0 0 0 0 -0.7794 1.1312 4.2253 C 0 0 0 0 0 0 -1.2608 0.4416 5.3659 C 0 0 0 0 0 0 -0.6351 -0.7369 5.8103 C 0 0 0 0 0 0 0.4870 -1.2442 5.1216 C 0 0 0 0 0 0 0.9597 -0.5692 3.9790 C 0 0 0 0 0 0 0.3399 0.6225 3.5272 C 0 0 0 0 0 0 0.7680 1.3341 2.4244 O 0 0 0 0 0 0 1.9314 0.8949 1.7390 C 0 0 0 0 0 0 2.2162 1.8762 0.6010 C 0 0 0 0 0 0 1.1635 -2.4313 5.4995 N 0 0 0 0 0 0 1.2866 -2.9861 6.7153 C 0 0 0 0 0 0 0.7451 -2.5707 7.7363 O 0 0 0 0 0 0 2.2401 -4.1815 6.7991 C 0 0 0 0 0 0 3.6548 -3.7984 6.7290 N 0 0 0 0 0 0 4.3820 -4.2687 7.9068 C 0 0 0 0 0 0 4.2075 -3.1430 5.6205 C 0 0 0 0 0 0 3.8219 -3.3397 4.3644 N 0 0 0 0 0 0 4.6270 -2.4870 3.6249 N 0 0 0 0 0 0 5.4287 -1.8023 4.3905 N 0 0 0 0 0 0 5.1537 -2.1859 5.6590 N 0 0 0 0 0 0 5.7360 -1.6176 6.8160 C 0 0 0 0 0 0 4.9281 -1.0698 7.8386 C 0 0 0 0 0 0 5.5233 -0.4964 8.9790 C 0 0 0 0 0 0 6.9262 -0.4559 9.0967 C 0 0 0 0 0 0 7.7352 -0.9831 8.0712 C 0 0 0 0 0 0 7.1416 -1.5582 6.9303 C 0 0 0 0 0 0 -2.0762 4.8451 3.6758 H 0 0 0 0 0 0 -3.1573 3.9013 2.6532 H 0 0 0 0 0 0 -3.7480 4.5782 4.1713 H 0 0 0 0 0 0 -3.2919 2.1304 4.4231 H 0 0 0 0 0 0 -2.2060 3.0785 5.4505 H 0 0 0 0 0 0 -2.1138 0.7958 5.9226 H 0 0 0 0 0 0 -1.0331 -1.2410 6.6788 H 0 0 0 0 0 0 1.8146 -0.9772 3.4618 H 0 0 0 0 0 0 1.7784 -0.1050 1.3302 H 0 0 0 0 0 0 2.7860 0.8624 2.4169 H 0 0 0 0 0 0 3.1042 1.5805 0.0426 H 0 0 0 0 0 0 1.3782 1.9181 -0.0951 H 0 0 0 0 0 0 2.3804 2.8822 0.9876 H 0 0 0 0 0 0 1.7557 -2.8464 4.7910 H 0 0 0 0 0 0 2.0046 -4.7268 7.7152 H 0 0 0 0 0 0 2.0169 -4.8702 5.9827 H 0 0 0 0 0 0 4.1954 -5.3283 8.0893 H 0 0 0 0 0 0 5.4599 -4.1589 7.7846 H 0 0 0 0 0 0 4.0827 -3.7108 8.7956 H 0 0 0 0 0 0 3.8499 -1.0904 7.7532 H 0 0 0 0 0 0 4.9019 -0.0830 9.7610 H 0 0 0 0 0 0 7.3821 -0.0118 9.9706 H 0 0 0 0 0 0 8.8117 -0.9415 8.1572 H 0 0 0 0 0 0 7.7648 -1.9541 6.1407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03430290 > 26.7987 > 8.65189e-05 > 1 > ZINC03430290-1180 $$$$ ZINC03430723 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 6.1568 -1.5106 -0.4671 C 0 0 0 0 0 0 5.7401 -0.2971 0.3762 C 0 0 0 0 0 0 6.4322 1.0072 -0.1055 C 0 0 0 0 0 0 5.2705 1.8318 -0.5383 C 0 0 0 0 0 0 5.2920 3.1303 -1.0723 C 0 0 0 0 0 0 4.0580 3.7198 -1.4140 C 0 0 0 0 0 0 2.8498 3.0110 -1.2181 C 0 0 0 0 0 0 2.8404 1.7034 -0.6798 C 0 0 0 0 0 0 4.0928 1.1275 -0.3418 C 0 0 0 0 0 0 4.3276 -0.1124 0.1892 O 0 0 0 0 0 0 1.6073 1.1039 -0.5312 O 0 0 0 0 0 0 1.5457 -0.2227 -0.0067 C 0 0 0 0 0 0 0.0880 -0.6848 0.0518 C 0 0 0 0 0 0 -0.1877 -1.7697 0.5609 O 0 0 0 0 0 0 -0.8158 0.1667 -0.4620 N 0 0 0 0 0 0 -2.2269 0.0440 -0.5542 C 0 0 0 0 0 0 -2.9732 1.2326 -0.7138 C 0 0 0 0 0 0 -4.3772 1.1841 -0.8232 C 0 0 0 0 0 0 -5.0387 -0.0577 -0.7808 C 0 0 0 0 0 0 -4.3053 -1.2513 -0.6478 C 0 0 0 0 0 0 -2.9017 -1.2020 -0.5346 C 0 0 0 0 0 0 -6.8270 -0.1182 -0.9061 S 0 0 0 0 0 0 -7.2959 1.1346 -1.5164 O 0 0 0 0 0 0 -7.2157 -1.4249 -1.4559 O 0 0 0 0 0 0 -7.3315 -0.0932 0.7450 N 0 0 0 0 0 0 -7.1814 -1.2766 1.5960 C 0 0 0 0 0 0 -6.7415 -0.7311 2.9565 C 0 0 0 0 0 0 -7.3324 0.6759 2.9885 C 0 0 0 0 0 0 -7.2392 1.1371 1.5330 C 0 0 0 0 0 0 5.9728 -0.5491 1.8728 C 0 0 0 0 0 0 7.2241 -1.7124 -0.3742 H 0 0 0 0 0 0 5.6191 -2.4071 -0.1570 H 0 0 0 0 0 0 5.9374 -1.3475 -1.5228 H 0 0 0 0 0 0 7.1100 0.8415 -0.9435 H 0 0 0 0 0 0 6.9785 1.5145 0.6904 H 0 0 0 0 0 0 6.2221 3.6608 -1.2171 H 0 0 0 0 0 0 4.0346 4.7176 -1.8277 H 0 0 0 0 0 0 1.9145 3.4789 -1.4862 H 0 0 0 0 0 0 1.9585 -0.2590 1.0024 H 0 0 0 0 0 0 2.0988 -0.9168 -0.6410 H 0 0 0 0 0 0 -0.4027 1.0361 -0.7694 H 0 0 0 0 0 0 -2.4772 2.1919 -0.7468 H 0 0 0 0 0 0 -4.9530 2.0906 -0.9409 H 0 0 0 0 0 0 -4.8236 -2.1990 -0.6379 H 0 0 0 0 0 0 -2.3616 -2.1331 -0.4436 H 0 0 0 0 0 0 -8.1447 -1.7844 1.6604 H 0 0 0 0 0 0 -6.4599 -1.9810 1.1812 H 0 0 0 0 0 0 -5.6526 -0.6765 2.9971 H 0 0 0 0 0 0 -7.0774 -1.3519 3.7878 H 0 0 0 0 0 0 -6.8112 1.3411 3.6776 H 0 0 0 0 0 0 -8.3792 0.6302 3.2930 H 0 0 0 0 0 0 -6.2803 1.6201 1.3431 H 0 0 0 0 0 0 -8.0315 1.8335 1.2542 H 0 0 0 0 0 0 5.6233 0.2934 2.4705 H 0 0 0 0 0 0 5.4331 -1.4345 2.2100 H 0 0 0 0 0 0 7.0302 -0.6991 2.0915 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 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 22 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03430723 > 15.0981 > 0.000123154 > 1 > ZINC03430723-1181 $$$$ ZINC03431434 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.1921 2.8010 0.7663 C 0 0 0 0 0 0 -1.9986 2.4553 1.6577 C 0 0 0 0 0 0 -2.4472 2.3912 3.0014 O 0 0 0 0 0 0 -1.4793 1.9877 3.8856 C 0 0 0 0 0 0 -0.5034 2.9034 4.3436 C 0 0 0 0 0 0 0.4762 2.4576 5.2659 C 0 0 0 0 0 0 0.4846 1.1243 5.7340 C 0 0 0 0 0 0 -0.5034 0.2268 5.2683 C 0 0 0 0 0 0 -1.4800 0.6566 4.3533 C 0 0 0 0 0 0 -2.6715 -0.4655 3.8016 Cl 0 0 0 0 0 0 1.5305 0.7003 6.7050 C 0 0 0 0 0 0 2.4212 1.4447 7.1169 O 0 0 0 0 0 0 1.3984 -0.5737 7.0919 O 0 0 0 0 0 0 2.3284 -1.1347 8.0078 C 0 0 0 0 0 0 1.9958 -2.6219 8.1954 C 0 0 0 0 0 0 1.8069 -3.3024 7.1858 O 0 0 0 0 0 0 1.9407 -3.1367 9.4537 N 0 0 0 0 0 0 2.8835 -2.7217 10.4624 C 0 0 0 0 0 0 4.1933 -2.2628 10.1608 C 0 0 0 0 0 0 5.0618 -1.8428 11.1864 C 0 0 0 0 0 0 4.6454 -1.8924 12.5288 C 0 0 0 0 0 0 3.3695 -2.3902 12.8476 C 0 0 0 0 0 0 2.5064 -2.8208 11.8202 C 0 0 0 0 0 0 1.2660 -3.3815 12.1614 N 0 0 0 0 0 0 0.5158 -4.0922 11.3188 C 0 0 0 0 0 0 -0.4639 -4.6975 11.7454 O 0 0 0 0 0 0 0.9238 -4.1807 9.8208 C 0 0 0 0 0 0 -0.4031 -4.0650 9.0045 C 0 0 0 0 0 0 1.5333 -5.5795 9.5813 C 0 0 0 0 0 0 -0.5672 4.1943 3.8602 O 0 0 0 0 0 0 0.3733 5.1446 4.3374 C 0 0 0 0 0 0 -2.8949 2.8577 -0.2806 H 0 0 0 0 0 0 -3.9739 2.0464 0.8546 H 0 0 0 0 0 0 -3.6210 3.7629 1.0477 H 0 0 0 0 0 0 -1.5740 1.4964 1.3552 H 0 0 0 0 0 0 -1.2195 3.2104 1.5453 H 0 0 0 0 0 0 1.2364 3.1311 5.6327 H 0 0 0 0 0 0 -0.5273 -0.8009 5.6018 H 0 0 0 0 0 0 3.3433 -1.0422 7.6177 H 0 0 0 0 0 0 2.2714 -0.5939 8.9542 H 0 0 0 0 0 0 4.5638 -2.2365 9.1467 H 0 0 0 0 0 0 6.0533 -1.4871 10.9433 H 0 0 0 0 0 0 5.3132 -1.5705 13.3154 H 0 0 0 0 0 0 3.0705 -2.4566 13.8839 H 0 0 0 0 0 0 0.9771 -3.3771 13.1266 H 0 0 0 0 0 0 -0.2802 -4.3322 7.9557 H 0 0 0 0 0 0 -1.1755 -4.7420 9.3726 H 0 0 0 0 0 0 -0.8165 -3.0568 9.0491 H 0 0 0 0 0 0 2.4500 -5.7200 10.1555 H 0 0 0 0 0 0 0.8411 -6.3716 9.8715 H 0 0 0 0 0 0 1.7776 -5.7328 8.5297 H 0 0 0 0 0 0 0.2964 5.2749 5.4178 H 0 0 0 0 0 0 1.3940 4.8609 4.0775 H 0 0 0 0 0 0 0.1729 6.1109 3.8748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 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 37 1 0 0 0 7 8 2 0 0 0 7 11 1 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 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 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 27 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03431434 > 20.0875 > 6.97348e-05 > 1 > ZINC03431434-1182 $$$$ ZINC03432025 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 3.0058 11.3153 -0.4349 C 0 0 0 0 0 0 1.5021 11.2007 -0.1703 C 0 0 0 0 0 0 1.1480 9.8315 -0.0911 O 0 0 0 0 0 0 -0.1337 9.4900 0.1365 C 0 0 0 0 0 0 -1.0448 10.3055 0.2859 O 0 0 0 0 0 0 -0.3543 8.0427 0.1922 C 0 0 0 0 0 0 -1.5230 7.3410 0.4037 C 0 0 0 0 0 0 -1.3486 5.9514 0.3902 N 0 0 0 0 0 0 -0.0809 5.6044 0.1720 C 0 0 0 0 0 0 1.0116 6.9684 -0.0325 S 0 0 0 0 0 0 0.2323 4.2319 0.1357 N 0 0 0 0 0 0 1.4250 3.6430 -0.0698 C 0 0 0 0 0 0 2.4488 4.2778 -0.3145 O 0 0 0 0 0 0 1.3754 2.1390 -0.0239 C 0 0 0 0 0 0 2.6204 1.3066 0.0626 C 0 0 0 0 0 0 3.9330 1.8163 0.2581 C 0 0 0 0 0 0 5.0467 0.9581 0.3277 C 0 0 0 0 0 0 4.8758 -0.4309 0.2171 C 0 0 0 0 0 0 3.5848 -0.9599 0.0511 C 0 0 0 0 0 0 2.4602 -0.1054 -0.0169 C 0 0 0 0 0 0 1.0834 -0.7011 -0.1524 C 0 0 0 0 0 0 0.9369 -1.9176 -0.2691 O 0 0 0 0 0 0 0.0526 0.1892 -0.1192 N 0 0 0 0 0 0 0.2121 1.5649 -0.0812 N 0 0 0 0 0 0 -1.3514 -0.2590 -0.1882 C 0 0 0 0 0 0 -2.1553 0.2418 1.0266 C 0 0 0 0 0 0 -1.9992 0.1757 -1.5151 C 0 0 0 0 0 0 -2.8986 7.8909 0.6362 C 0 0 0 0 0 0 3.5805 10.8488 0.3656 H 0 0 0 0 0 0 3.2766 10.8268 -1.3712 H 0 0 0 0 0 0 3.3100 12.3598 -0.5014 H 0 0 0 0 0 0 0.9404 11.6829 -0.9718 H 0 0 0 0 0 0 1.2437 11.7048 0.7622 H 0 0 0 0 0 0 -0.5452 3.6064 0.2822 H 0 0 0 0 0 0 4.1323 2.8697 0.3678 H 0 0 0 0 0 0 6.0356 1.3707 0.4691 H 0 0 0 0 0 0 5.7304 -1.0906 0.2705 H 0 0 0 0 0 0 3.4564 -2.0318 -0.0165 H 0 0 0 0 0 0 -1.4050 -1.3492 -0.1569 H 0 0 0 0 0 0 -2.2413 1.3286 1.0420 H 0 0 0 0 0 0 -3.1668 -0.1648 1.0172 H 0 0 0 0 0 0 -1.6870 -0.0701 1.9607 H 0 0 0 0 0 0 -1.4341 -0.2028 -2.3676 H 0 0 0 0 0 0 -3.0148 -0.2119 -1.5989 H 0 0 0 0 0 0 -2.0532 1.2609 -1.6063 H 0 0 0 0 0 0 -3.2256 8.4996 -0.2069 H 0 0 0 0 0 0 -3.6339 7.0977 0.7731 H 0 0 0 0 0 0 -2.9247 8.5199 1.5261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 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 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 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 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03432025 > 26.256 > 7.33072e-05 > 1 > ZINC03432025-1183 $$$$ ZINC03432687 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.8252 1.8287 3.2264 C 0 0 0 0 0 0 -0.5756 1.9570 2.7276 C 0 0 0 0 0 0 -1.5744 2.4418 3.4667 N 0 0 0 0 0 0 -2.6842 2.3936 2.6542 N 0 0 0 0 0 0 -2.2609 1.8836 1.4933 C 0 0 0 0 0 0 -0.9460 1.5914 1.4836 N 0 0 0 0 0 0 -0.1576 1.0289 0.4003 C 0 0 0 0 0 0 -3.2827 1.6020 0.0871 S 0 0 0 0 0 0 -4.8634 2.2018 0.7669 C 0 0 0 0 0 0 -6.0628 2.1026 -0.1830 C 0 0 0 0 0 0 -5.9147 1.6330 -1.3093 O 0 0 0 0 0 0 -7.2544 2.5670 0.2516 N 0 0 0 0 0 0 -8.5731 2.4408 -0.3906 C 0 0 2 0 0 0 -8.6249 3.1554 -1.2129 H 0 0 0 0 0 0 -9.4797 2.9276 0.7172 C 0 0 0 0 0 0 -8.7772 3.3337 1.7777 C 0 0 0 0 0 0 -7.4430 3.1391 1.5178 N 0 0 0 0 0 0 -9.2817 3.7669 3.0908 C 0 0 0 0 0 0 -10.5836 3.4218 3.5097 C 0 0 0 0 0 0 -11.0632 3.8481 4.7640 C 0 0 0 0 0 0 -10.2469 4.6331 5.6159 C 0 0 0 0 0 0 -8.9513 4.9794 5.1846 C 0 0 0 0 0 0 -8.4685 4.5542 3.9321 C 0 0 0 0 0 0 -10.6341 5.0923 6.8555 O 0 0 0 0 0 0 -11.9340 4.7570 7.3182 C 0 0 0 0 0 0 -8.9206 1.0726 -0.9116 C 0 0 0 0 0 0 -8.6498 0.4115 -2.0784 C 0 0 0 0 0 0 -9.2563 -0.8707 -1.9718 C 0 0 0 0 0 0 -9.8546 -0.9019 -0.7450 C 0 0 0 0 0 0 -9.6598 0.2729 -0.0868 O 0 0 0 0 0 0 1.4997 2.4236 2.6109 H 0 0 0 0 0 0 0.8926 2.1837 4.2552 H 0 0 0 0 0 0 1.1399 0.7857 3.1998 H 0 0 0 0 0 0 -0.5639 0.0560 0.1217 H 0 0 0 0 0 0 0.8839 0.9049 0.6934 H 0 0 0 0 0 0 -0.2041 1.6906 -0.4652 H 0 0 0 0 0 0 -5.0903 1.6273 1.6650 H 0 0 0 0 0 0 -4.7369 3.2447 1.0594 H 0 0 0 0 0 0 -10.5553 2.9079 0.6282 H 0 0 0 0 0 0 -6.8449 2.8441 2.2785 H 0 0 0 0 0 0 -11.2210 2.8195 2.8798 H 0 0 0 0 0 0 -12.0624 3.5580 5.0491 H 0 0 0 0 0 0 -8.3229 5.5824 5.8236 H 0 0 0 0 0 0 -7.4761 4.8466 3.6220 H 0 0 0 0 0 0 -12.0862 5.1896 8.3070 H 0 0 0 0 0 0 -12.7067 5.1577 6.6609 H 0 0 0 0 0 0 -12.0588 3.6771 7.4083 H 0 0 0 0 0 0 -8.0677 0.8045 -2.9000 H 0 0 0 0 0 0 -9.2476 -1.6706 -2.6978 H 0 0 0 0 0 0 -10.4269 -1.6438 -0.2069 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 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 8 1 0 0 0 6 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 M END > ZINC03432687 > 13_R_12_26_15_14 > 5.30528 > 7.44326e-05 > 1 > 13_R_12_26_15_14 > 13_R_12_26_15_14 > ZINC03432687-1184 $$$$ ZINC03433286 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.4857 3.3808 -0.5058 C 0 0 0 0 0 0 -4.3469 2.1464 -0.9245 C 0 0 0 0 0 0 -5.7780 2.4153 -0.3779 C 0 0 0 0 0 0 -6.2927 3.5267 -0.4686 O 0 0 0 0 0 0 -6.4731 1.4121 0.1592 N 0 0 0 0 0 0 -6.0593 0.0713 0.1276 C 0 0 0 0 0 0 -6.9983 -0.9429 0.4024 C 0 0 0 0 0 0 -6.6203 -2.2938 0.3030 C 0 0 0 0 0 0 -5.3112 -2.6270 -0.0885 C 0 0 0 0 0 0 -4.3716 -1.6118 -0.3512 C 0 0 0 0 0 0 -4.7232 -0.2437 -0.2055 C 0 0 0 0 0 0 -3.7970 0.8375 -0.4308 N 0 0 0 0 0 0 -2.4627 0.6647 -0.2270 C 0 0 0 0 0 0 -1.6062 1.1566 -0.9652 O 0 0 0 0 0 0 -1.9943 -0.1915 0.9607 C 0 0 0 0 0 0 -0.8795 0.4413 1.5718 O 0 0 0 0 0 0 -0.3052 -0.1193 2.6381 C 0 0 0 0 0 0 -0.7048 -1.1280 3.2180 O 0 0 0 0 0 0 0.9566 0.6182 3.0826 C 0 0 0 0 0 0 2.0920 0.0822 2.2545 C 0 0 0 0 0 0 3.0930 -0.7557 2.6901 C 0 0 0 0 0 0 3.9799 -1.0669 1.6953 O 0 0 0 0 0 0 3.5440 -0.4145 0.5615 C 0 0 0 0 0 0 2.3670 0.3163 0.8618 C 0 0 0 0 0 0 1.7833 1.0435 -0.1996 C 0 0 0 0 0 0 2.3527 1.0289 -1.4917 C 0 0 0 0 0 0 3.5333 0.2881 -1.7598 C 0 0 0 0 0 0 4.1304 -0.4387 -0.7129 C 0 0 0 0 0 0 4.1474 0.2239 -2.9898 O 0 0 0 0 0 0 3.5620 0.9400 -4.0672 C 0 0 0 0 0 0 -4.4313 2.1024 -2.4660 C 0 0 0 0 0 0 -2.5255 3.4208 -1.0185 H 0 0 0 0 0 0 -3.9695 4.3266 -0.7543 H 0 0 0 0 0 0 -3.2958 3.3933 0.5680 H 0 0 0 0 0 0 -7.4058 1.6275 0.4734 H 0 0 0 0 0 0 -8.0157 -0.6960 0.6700 H 0 0 0 0 0 0 -7.3406 -3.0741 0.5039 H 0 0 0 0 0 0 -5.0283 -3.6651 -0.1934 H 0 0 0 0 0 0 -3.3873 -1.9109 -0.6798 H 0 0 0 0 0 0 -1.7000 -1.1796 0.6047 H 0 0 0 0 0 0 -2.7964 -0.3116 1.6915 H 0 0 0 0 0 0 0.8286 1.6904 2.9330 H 0 0 0 0 0 0 1.1204 0.4484 4.1467 H 0 0 0 0 0 0 3.3066 -1.2076 3.6490 H 0 0 0 0 0 0 0.8784 1.6069 -0.0266 H 0 0 0 0 0 0 1.8538 1.5954 -2.2641 H 0 0 0 0 0 0 5.0265 -1.0126 -0.8854 H 0 0 0 0 0 0 2.5519 0.5864 -4.2784 H 0 0 0 0 0 0 3.5358 2.0117 -3.8656 H 0 0 0 0 0 0 4.1588 0.7885 -4.9664 H 0 0 0 0 0 0 -5.0529 1.2743 -2.8090 H 0 0 0 0 0 0 -4.8599 3.0215 -2.8687 H 0 0 0 0 0 0 -3.4450 1.9805 -2.9147 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 12 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 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03433286 > 13.1213 > 0.00011098 > 1 > ZINC03433286-1185 $$$$ ZINC03433361 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 4.8595 5.8182 2.5969 C 0 0 0 0 0 0 5.4299 4.8549 1.7223 O 0 0 0 0 0 0 4.5846 4.1342 0.9002 C 0 0 0 0 0 0 3.1748 4.3070 0.8774 C 0 0 0 0 0 0 2.3568 3.5436 0.0155 C 0 0 0 0 0 0 0.9355 3.4382 -0.2825 C 0 0 0 0 0 0 -0.2616 4.0505 0.1563 C 0 0 0 0 0 0 -1.5084 3.6710 -0.3876 C 0 0 0 0 0 0 -1.5844 2.6718 -1.3813 C 0 0 0 0 0 0 -0.4099 2.0439 -1.8387 C 0 0 0 0 0 0 0.8209 2.4339 -1.2865 C 0 0 0 0 0 0 2.0706 1.9411 -1.6009 O 0 0 0 0 0 0 3.0049 2.5981 -0.8261 C 0 0 0 0 0 0 4.3938 2.4043 -0.8269 C 0 0 0 0 0 0 5.1916 3.1803 0.0475 C 0 0 0 0 0 0 6.6063 3.0836 0.1439 N 0 0 0 0 0 0 7.4696 2.2603 -0.4728 C 0 0 0 0 0 0 7.1554 1.4038 -1.2949 O 0 0 0 0 0 0 8.9415 2.4377 -0.1062 C 0 0 0 0 0 0 9.6040 1.1118 0.3317 C 0 0 1 0 0 0 9.1976 0.2645 -0.2230 H 0 0 0 0 0 0 11.1248 1.1130 0.0835 C 0 0 0 0 0 0 11.5648 1.3029 -1.0486 O 0 0 0 0 0 0 11.9027 0.8964 1.2111 N 0 0 0 0 0 0 11.1562 0.7218 2.2449 C 0 0 0 0 0 0 9.3769 0.7980 2.0819 S 0 0 0 0 0 0 11.6266 0.4765 3.5320 N 0 0 0 0 0 0 10.8201 0.2051 4.7163 C 0 0 0 0 0 0 11.7942 -0.2466 5.8064 C 0 0 0 0 0 0 13.1065 0.4179 5.4083 C 0 0 0 0 0 0 13.0404 0.4431 3.8804 C 0 0 0 0 0 0 4.1698 5.3560 3.3046 H 0 0 0 0 0 0 5.6521 6.2941 3.1742 H 0 0 0 0 0 0 4.3402 6.6019 2.0435 H 0 0 0 0 0 0 2.6840 5.0246 1.5150 H 0 0 0 0 0 0 -0.2195 4.8167 0.9160 H 0 0 0 0 0 0 -2.4125 4.1499 -0.0399 H 0 0 0 0 0 0 -2.5426 2.3877 -1.7919 H 0 0 0 0 0 0 -0.4490 1.2773 -2.5985 H 0 0 0 0 0 0 4.8086 1.6684 -1.4974 H 0 0 0 0 0 0 7.0007 3.7358 0.8055 H 0 0 0 0 0 0 9.4299 2.8322 -0.9983 H 0 0 0 0 0 0 9.0655 3.1976 0.6658 H 0 0 0 0 0 0 10.3097 1.1226 5.0123 H 0 0 0 0 0 0 10.0633 -0.5571 4.5253 H 0 0 0 0 0 0 11.9081 -1.3310 5.7692 H 0 0 0 0 0 0 11.4635 0.0220 6.8102 H 0 0 0 0 0 0 13.9857 -0.1047 5.7865 H 0 0 0 0 0 0 13.1317 1.4393 5.7908 H 0 0 0 0 0 0 13.4822 -0.4604 3.4576 H 0 0 0 0 0 0 13.5753 1.3001 3.4680 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 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 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 19 43 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 44 1 0 0 0 28 45 1 0 0 0 29 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03433361 > 20_S_26_22_19_21 > 10.1664 > 6.17267e-05 > 1 > 20_S_26_22_19_21 > 20_S_26_22_19_21 > ZINC03433361-1186 $$$$ ZINC03435272 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.0011 10.3462 -5.7770 C 0 0 0 0 0 0 -1.4974 10.5857 -4.4715 O 0 0 0 0 0 0 -1.6680 9.6173 -3.5044 C 0 0 0 0 0 0 -2.0538 8.2886 -3.8189 C 0 0 0 0 0 0 -2.1937 7.3161 -2.8097 C 0 0 0 0 0 0 -1.9412 7.6441 -1.4595 C 0 0 0 0 0 0 -1.5766 8.9672 -1.1369 C 0 0 0 0 0 0 -1.4326 9.9447 -2.1431 C 0 0 0 0 0 0 -0.9484 11.6054 -1.6146 S 0 0 0 0 0 0 -1.4833 12.6105 -2.5449 O 0 0 0 0 0 0 -1.2001 11.7260 -0.1704 O 0 0 0 0 0 0 0.7697 11.5993 -1.8041 N 0 0 0 0 0 0 1.6310 10.8672 -0.8738 C 0 0 0 0 0 0 2.7855 10.3445 -1.7332 C 0 0 0 0 0 0 2.8507 11.3322 -2.8963 C 0 0 0 0 0 0 1.3871 11.7113 -3.1252 C 0 0 0 0 0 0 -2.0948 6.6277 -0.3657 C 0 0 0 0 0 0 -2.4203 6.9616 0.7700 O 0 0 0 0 0 0 -1.7855 5.3707 -0.7011 N 0 0 0 0 0 0 -1.7899 4.2307 0.2059 C 0 0 1 0 0 0 -1.4732 4.5627 1.1975 H 0 0 0 0 0 0 -3.2176 3.6610 0.3257 C 0 0 0 0 0 0 -3.2287 2.2691 0.9615 C 0 0 0 0 0 0 -2.4151 1.2778 0.1240 C 0 0 0 0 0 0 -1.0429 1.8088 -0.2593 C 0 0 0 0 0 0 -0.7489 3.1970 -0.2292 C 0 0 0 0 0 0 0.5482 3.6331 -0.5854 C 0 0 0 0 0 0 1.5330 2.7102 -0.9841 C 0 0 0 0 0 0 1.2317 1.3374 -1.0261 C 0 0 0 0 0 0 -0.0516 0.8897 -0.6630 C 0 0 0 0 0 0 -1.9106 11.2583 -6.3670 H 0 0 0 0 0 0 -1.4323 9.5677 -6.2866 H 0 0 0 0 0 0 -3.0568 10.0716 -5.7564 H 0 0 0 0 0 0 -2.2479 7.9861 -4.8364 H 0 0 0 0 0 0 -2.5069 6.3192 -3.0854 H 0 0 0 0 0 0 -1.4039 9.2407 -0.1051 H 0 0 0 0 0 0 1.9804 11.5575 -0.1048 H 0 0 0 0 0 0 1.0872 10.0613 -0.3794 H 0 0 0 0 0 0 2.5441 9.3490 -2.1079 H 0 0 0 0 0 0 3.7236 10.2771 -1.1814 H 0 0 0 0 0 0 3.3231 10.9140 -3.7856 H 0 0 0 0 0 0 3.4163 12.2167 -2.5995 H 0 0 0 0 0 0 0.9132 11.0095 -3.8103 H 0 0 0 0 0 0 1.2605 12.7178 -3.5268 H 0 0 0 0 0 0 -1.4706 5.1958 -1.6408 H 0 0 0 0 0 0 -3.6673 3.5836 -0.6652 H 0 0 0 0 0 0 -3.8467 4.3466 0.8955 H 0 0 0 0 0 0 -4.2511 1.9094 1.0807 H 0 0 0 0 0 0 -2.8032 2.3333 1.9641 H 0 0 0 0 0 0 -2.9526 1.0434 -0.7957 H 0 0 0 0 0 0 -2.3059 0.3391 0.6692 H 0 0 0 0 0 0 0.7994 4.6831 -0.5429 H 0 0 0 0 0 0 2.5215 3.0545 -1.2521 H 0 0 0 0 0 0 1.9864 0.6265 -1.3302 H 0 0 0 0 0 0 -0.2722 -0.1678 -0.6935 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 17 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03435272 > 20_S_19_26_22_21 > 18.2447 > 9.20936e-05 > 1 > 20_S_19_26_22_21 > 20_S_19_26_22_21 > ZINC03435272-1187 $$$$ ZINC03437486 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.2135 4.0164 4.2182 C 0 0 0 0 0 0 -0.1765 3.4747 2.7789 C 0 0 1 0 0 0 0.7505 2.9084 2.6647 H 0 0 0 0 0 0 -1.3663 2.5409 2.4677 C 0 0 0 0 0 0 -2.3818 2.5858 3.1610 O 0 0 0 0 0 0 -1.2131 1.7230 1.4121 N 0 0 0 0 0 0 -2.1197 0.7730 0.8761 C 0 0 0 0 0 0 -1.9671 0.4294 -0.4852 C 0 0 0 0 0 0 -2.8239 -0.5172 -1.0812 C 0 0 0 0 0 0 -3.8328 -1.1277 -0.3124 C 0 0 0 0 0 0 -3.9788 -0.8126 1.0515 C 0 0 0 0 0 0 -3.1232 0.1354 1.6468 C 0 0 0 0 0 0 -4.9330 -2.3216 -1.0745 S 0 0 0 0 0 0 -4.2822 -2.8552 -2.2800 O 0 0 0 0 0 0 -5.4509 -3.2165 -0.0295 O 0 0 0 0 0 0 -6.2544 -1.3454 -1.6053 N 0 0 0 0 0 0 -7.2213 -0.8025 -0.6477 C 0 0 0 0 0 0 -7.5204 0.6125 -1.1481 C 0 0 0 0 0 0 -7.2738 0.5228 -2.6518 C 0 0 0 0 0 0 -6.1111 -0.4646 -2.7660 C 0 0 0 0 0 0 -0.1832 4.5978 1.8972 O 0 0 0 0 0 0 0.2422 4.5001 0.6208 C 0 0 0 0 0 0 0.6946 3.4597 0.1364 O 0 0 0 0 0 0 0.1521 5.7453 -0.1603 C 0 0 0 0 0 0 0.6889 5.9848 -1.3966 C 0 0 0 0 0 0 0.3594 7.3127 -1.7777 C 0 0 0 0 0 0 -0.3822 7.8538 -0.7684 C 0 0 0 0 0 0 -0.5287 6.9062 0.2334 N 0 0 0 0 0 0 -1.2867 7.1533 1.4511 C 0 0 0 0 0 0 0.6630 4.6288 4.4283 H 0 0 0 0 0 0 -1.0985 4.6311 4.3878 H 0 0 0 0 0 0 -0.2324 3.2024 4.9437 H 0 0 0 0 0 0 -0.3782 1.9024 0.8658 H 0 0 0 0 0 0 -1.1973 0.8937 -1.0857 H 0 0 0 0 0 0 -2.7146 -0.7810 -2.1233 H 0 0 0 0 0 0 -4.7443 -1.3037 1.6343 H 0 0 0 0 0 0 -3.2483 0.3535 2.6975 H 0 0 0 0 0 0 -8.1141 -1.4291 -0.6601 H 0 0 0 0 0 0 -6.8250 -0.8056 0.3681 H 0 0 0 0 0 0 -6.8195 1.3181 -0.6995 H 0 0 0 0 0 0 -8.5307 0.9414 -0.9025 H 0 0 0 0 0 0 -7.0542 1.4895 -3.1059 H 0 0 0 0 0 0 -8.1548 0.1116 -3.1469 H 0 0 0 0 0 0 -5.1558 0.0580 -2.7113 H 0 0 0 0 0 0 -6.1302 -1.0413 -3.6920 H 0 0 0 0 0 0 1.2673 5.2706 -1.9658 H 0 0 0 0 0 0 0.6335 7.8162 -2.6940 H 0 0 0 0 0 0 -0.8252 8.8360 -0.6780 H 0 0 0 0 0 0 -0.6204 7.1408 2.3140 H 0 0 0 0 0 0 -1.7720 8.1286 1.4055 H 0 0 0 0 0 0 -2.0593 6.3933 1.5727 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 21 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 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 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 38 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03437486 > 2_S_21_4_1_3 > 2.29572 > 8.54044e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03437486-1188 $$$$ ZINC03439576 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.7779 -5.8531 1.0027 C 0 0 0 0 0 0 4.2347 -7.1124 0.6784 C 0 0 0 0 0 0 5.0790 -8.2365 0.5060 C 0 0 0 0 0 0 6.4676 -8.0703 0.6676 C 0 0 0 0 0 0 7.0124 -6.8131 0.9933 C 0 0 0 0 0 0 6.1749 -5.6886 1.1619 C 0 0 0 0 0 0 6.7839 -4.3706 1.5028 C 0 0 0 0 0 0 7.9822 -4.2100 1.7336 O 0 0 0 0 0 0 5.8873 -3.3709 1.5176 O 0 0 0 0 0 0 6.3125 -2.0504 1.8447 C 0 0 0 0 0 0 5.1372 -1.0776 1.7184 C 0 0 0 0 0 0 5.2149 0.0248 2.2542 O 0 0 0 0 0 0 4.0864 -1.5067 0.9953 N 0 0 0 0 0 0 2.8537 -0.8688 0.6832 C 0 0 0 0 0 0 2.4268 0.3565 1.2507 C 0 0 0 0 0 0 1.1870 0.9155 0.8856 C 0 0 0 0 0 0 0.3573 0.2644 -0.0447 C 0 0 0 0 0 0 0.7636 -0.9774 -0.5962 C 0 0 0 0 0 0 2.0092 -1.5266 -0.2373 C 0 0 0 0 0 0 -0.0329 -1.6603 -1.4875 O 0 0 0 0 0 0 -1.3868 -1.2213 -1.5225 C 0 0 0 0 0 0 -1.4290 0.3139 -1.5746 C 0 0 0 0 0 0 -0.8407 0.8448 -0.3925 O 0 0 0 0 0 0 4.6365 -9.5017 0.1892 O 0 0 0 0 0 0 3.2403 -9.7069 0.0200 C 0 0 0 0 0 0 2.9927 -11.1792 -0.3386 C 0 0 1 0 0 0 3.6153 -11.8327 0.2759 H 0 0 0 0 0 0 1.5302 -11.6062 -0.2294 C 0 0 0 0 0 0 1.4268 -12.7844 -1.1880 C 0 0 0 0 0 0 2.6950 -12.6841 -2.0399 C 0 0 0 0 0 0 3.2528 -11.4199 -1.7129 O 0 0 0 0 0 0 4.1028 -5.0207 1.1328 H 0 0 0 0 0 0 3.1641 -7.1896 0.5680 H 0 0 0 0 0 0 7.1219 -8.9203 0.5387 H 0 0 0 0 0 0 8.0829 -6.7168 1.1107 H 0 0 0 0 0 0 7.1096 -1.7213 1.1754 H 0 0 0 0 0 0 6.6977 -2.0172 2.8656 H 0 0 0 0 0 0 4.2183 -2.4315 0.6148 H 0 0 0 0 0 0 3.0270 0.8928 1.9696 H 0 0 0 0 0 0 0.8735 1.8546 1.3168 H 0 0 0 0 0 0 2.3036 -2.4669 -0.6789 H 0 0 0 0 0 0 -1.8727 -1.6450 -2.4015 H 0 0 0 0 0 0 -1.9199 -1.5941 -0.6467 H 0 0 0 0 0 0 -0.8996 0.6875 -2.4524 H 0 0 0 0 0 0 -2.4589 0.6643 -1.6446 H 0 0 0 0 0 0 2.7325 -9.4744 0.9573 H 0 0 0 0 0 0 2.8344 -9.0586 -0.7581 H 0 0 0 0 0 0 1.2430 -11.8599 0.7914 H 0 0 0 0 0 0 0.8800 -10.8001 -0.5721 H 0 0 0 0 0 0 0.5258 -12.7130 -1.7983 H 0 0 0 0 0 0 1.3980 -13.7357 -0.6556 H 0 0 0 0 0 0 2.4914 -12.7593 -3.1085 H 0 0 0 0 0 0 3.4028 -13.4702 -1.7722 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 24 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 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 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03439576 > 26_R_31_25_28_27 > 23.9221 > 9.18983e-05 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC03439576-1189 $$$$ ZINC03441128 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -9.2986 0.9863 -0.2584 C 0 0 0 0 0 0 -8.3144 -0.1477 -0.0572 C 0 0 0 0 0 0 -8.7794 -1.4696 0.0888 C 0 0 0 0 0 0 -7.8620 -2.5200 0.2758 C 0 0 0 0 0 0 -6.4793 -2.2566 0.3132 C 0 0 0 0 0 0 -6.0004 -0.9333 0.1562 C 0 0 0 0 0 0 -6.9294 0.1148 -0.0219 C 0 0 0 0 0 0 -4.6248 -0.5773 0.1940 N 0 0 0 0 0 0 -3.5248 -1.3464 0.1109 C 0 0 0 0 0 0 -3.5327 -2.5669 -0.0263 O 0 0 0 0 0 0 -2.1798 -0.6253 0.1885 C 0 0 0 0 0 0 -2.2779 1.1957 0.1028 S 0 0 0 0 0 0 -0.5605 1.5504 0.1927 C 0 0 0 0 0 0 0.4440 0.6756 0.3400 N 0 0 0 0 0 0 1.5588 1.4879 0.3495 C 0 0 0 0 0 0 2.9327 1.2082 0.4723 C 0 0 0 0 0 0 3.8652 2.2676 0.4395 C 0 0 0 0 0 0 3.4472 3.6111 0.2916 C 0 0 0 0 0 0 2.0717 3.9076 0.1669 C 0 0 0 0 0 0 1.1608 2.8379 0.1987 C 0 0 0 0 0 0 -0.2151 2.8702 0.0979 O 0 0 0 0 0 0 5.6085 1.8846 0.5923 S 0 0 0 0 0 0 6.3159 3.1001 1.0183 O 0 0 0 0 0 0 5.7362 0.6228 1.3346 O 0 0 0 0 0 0 6.0544 1.5691 -1.0465 N 0 0 0 0 0 0 6.1420 2.7090 -1.9658 C 0 0 0 0 0 0 5.6042 0.3127 -1.6566 C 0 0 0 0 0 0 -9.4521 1.1663 -1.3226 H 0 0 0 0 0 0 -10.2632 0.7512 0.1926 H 0 0 0 0 0 0 -8.9311 1.9063 0.1972 H 0 0 0 0 0 0 -9.8381 -1.6843 0.0602 H 0 0 0 0 0 0 -8.2174 -3.5332 0.3930 H 0 0 0 0 0 0 -5.8085 -3.0876 0.4692 H 0 0 0 0 0 0 -6.5822 1.1312 -0.1383 H 0 0 0 0 0 0 -4.4223 0.4104 0.2474 H 0 0 0 0 0 0 -1.5519 -0.9866 -0.6267 H 0 0 0 0 0 0 -1.6906 -0.9153 1.1189 H 0 0 0 0 0 0 3.2822 0.1949 0.6047 H 0 0 0 0 0 0 4.1921 4.3969 0.2846 H 0 0 0 0 0 0 1.7212 4.9234 0.0575 H 0 0 0 0 0 0 6.6946 3.5272 -1.5017 H 0 0 0 0 0 0 6.6648 2.4307 -2.8810 H 0 0 0 0 0 0 5.1453 3.0688 -2.2226 H 0 0 0 0 0 0 5.7700 -0.5211 -0.9730 H 0 0 0 0 0 0 4.5404 0.3610 -1.8902 H 0 0 0 0 0 0 6.1578 0.1065 -2.5728 H 0 0 0 0 0 0 1 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 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 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 > ZINC03441128 > -37.6616 > 0.000113029 > 1 > ZINC03441128-1190 $$$$ ZINC03441723 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -5.4461 4.3911 -6.2682 C 0 0 0 0 0 0 -6.3226 4.8228 -5.1105 C 0 0 0 0 0 0 -6.7831 3.8668 -4.1795 C 0 0 0 0 0 0 -7.6021 4.2656 -3.1043 C 0 0 0 0 0 0 -7.9552 5.6212 -2.9639 C 0 0 0 0 0 0 -7.5100 6.5789 -3.8962 C 0 0 0 0 0 0 -6.6917 6.1780 -4.9709 C 0 0 0 0 0 0 -8.9269 6.1382 -1.5492 S 0 0 0 0 0 0 -9.9203 5.0942 -1.2672 O 0 0 0 0 0 0 -9.3250 7.5417 -1.7271 O 0 0 0 0 0 0 -7.8020 6.0931 -0.2561 N 0 0 2 0 0 0 -6.6840 7.0404 -0.2427 C 0 0 1 0 0 0 -6.9899 7.9467 -0.7689 H 0 0 0 0 0 0 -6.3454 7.4238 1.2257 C 0 0 0 0 0 0 -5.1487 8.3889 1.3512 C 0 0 0 0 0 0 -7.5651 8.0407 1.9386 C 0 0 0 0 0 0 -5.4898 6.4407 -0.9938 C 0 0 0 0 0 0 -5.2467 5.2324 -0.9441 O 0 0 0 0 0 0 -4.7813 7.3383 -1.6934 O 0 0 0 0 0 0 -3.6887 6.9292 -2.5182 C 0 0 0 0 0 0 -2.4125 6.7061 -1.6939 C 0 0 0 0 0 0 -1.4794 7.4915 -1.8444 O 0 0 0 0 0 0 -2.4204 5.6503 -0.8627 N 0 0 0 0 0 0 -1.4490 5.2004 -0.0566 C 0 0 0 0 0 0 -0.3055 5.6504 0.0020 O 0 0 0 0 0 0 -1.8493 4.0140 0.7460 C 0 0 0 0 0 0 -3.0856 3.6558 1.2180 C 0 0 0 0 0 0 -2.9449 2.4472 1.9520 C 0 0 0 0 0 0 -1.6244 2.1036 1.9267 C 0 0 0 0 0 0 -0.9349 3.0594 1.1978 N 0 0 0 0 0 0 0.5013 3.0234 0.9673 C 0 0 0 0 0 0 -6.0637 4.0991 -7.1182 H 0 0 0 0 0 0 -4.7880 5.2006 -6.5855 H 0 0 0 0 0 0 -4.8225 3.5407 -5.9903 H 0 0 0 0 0 0 -6.5128 2.8256 -4.2858 H 0 0 0 0 0 0 -7.9563 3.5440 -2.3823 H 0 0 0 0 0 0 -7.7920 7.6154 -3.7769 H 0 0 0 0 0 0 -6.3530 6.9140 -5.6866 H 0 0 0 0 0 0 -7.4985 5.1373 -0.0779 H 0 0 0 0 0 0 -6.0811 6.5117 1.7641 H 0 0 0 0 0 0 -5.3173 9.3062 0.7854 H 0 0 0 0 0 0 -4.9809 8.6720 2.3910 H 0 0 0 0 0 0 -4.2184 7.9442 0.9969 H 0 0 0 0 0 0 -8.4068 7.3481 1.9746 H 0 0 0 0 0 0 -7.3307 8.3082 2.9692 H 0 0 0 0 0 0 -7.9075 8.9427 1.4302 H 0 0 0 0 0 0 -3.5008 7.7191 -3.2463 H 0 0 0 0 0 0 -3.9300 6.0341 -3.0955 H 0 0 0 0 0 0 -3.2823 5.1244 -0.8196 H 0 0 0 0 0 0 -4.0029 4.2046 1.0672 H 0 0 0 0 0 0 -3.7249 1.8935 2.4557 H 0 0 0 0 0 0 -1.1100 1.2626 2.3714 H 0 0 0 0 0 0 0.7127 3.1147 -0.0985 H 0 0 0 0 0 0 0.9813 3.8454 1.4996 H 0 0 0 0 0 0 0.9216 2.0834 1.3250 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 39 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 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 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 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03441723 > 12_S_11_17_14_13 > -58.0737 > 8.82443e-05 > 1 > 11_S_8_12_39 > 12_S_11_17_14_13 > 11_S_8_12_39 > 12_S_11_17_14_13 > ZINC03441723-1191 $$$$ ZINC03442532 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.8099 5.0028 -0.6237 C 0 0 0 0 0 0 7.9467 4.1144 -1.1664 C 0 0 0 0 0 0 7.9366 2.6296 -0.7123 C 0 0 0 0 0 0 6.6682 1.8999 -1.1557 C 0 0 0 0 0 0 6.3370 1.7266 -2.3287 O 0 0 0 0 0 0 6.0102 1.4970 -0.0680 N 0 0 0 0 0 0 6.6392 1.8673 1.0542 C 0 0 0 0 0 0 6.2658 1.6536 2.2038 O 0 0 0 0 0 0 7.7612 2.5132 0.7250 N 0 0 0 0 0 0 4.7102 0.8289 -0.0955 C 0 0 0 0 0 0 3.5700 1.8467 -0.0488 C 0 0 0 0 0 0 3.7651 3.0633 -0.0117 O 0 0 0 0 0 0 2.3770 1.2642 -0.0541 O 0 0 0 0 0 0 1.2175 2.0839 -0.0130 C 0 0 0 0 0 0 -0.0562 1.2295 -0.0262 C 0 0 0 0 0 0 0.0265 -0.0002 -0.0679 O 0 0 0 0 0 0 -1.3638 1.9487 0.0130 C 0 0 0 0 0 0 -1.4449 3.3697 0.0616 C 0 0 0 0 0 0 -2.6950 4.0266 0.0981 C 0 0 0 0 0 0 -3.8609 3.2438 0.0853 C 0 0 0 0 0 0 -3.7957 1.8489 0.0378 C 0 0 0 0 0 0 -2.5582 1.1845 0.0012 C 0 0 0 0 0 0 -5.1557 1.3273 0.0360 C 0 0 0 0 0 0 -5.6328 0.0054 -0.0028 C 0 0 0 0 0 0 -7.0297 -0.2052 0.0062 C 0 0 0 0 0 0 -7.9232 0.8917 0.0533 C 0 0 0 0 0 0 -7.4332 2.2160 0.0921 C 0 0 0 0 0 0 -6.0406 2.4101 0.0825 C 0 0 0 0 0 0 -5.2983 3.7348 0.1183 C 0 0 0 0 0 0 9.2238 1.9039 -1.1892 C 0 0 0 0 0 0 9.4387 0.4733 -0.6567 C 0 0 0 0 0 0 6.9127 6.0237 -0.9920 H 0 0 0 0 0 0 5.8297 4.6450 -0.9406 H 0 0 0 0 0 0 6.8131 5.0497 0.4655 H 0 0 0 0 0 0 8.8944 4.5700 -0.8779 H 0 0 0 0 0 0 7.9266 4.1507 -2.2573 H 0 0 0 0 0 0 8.3950 2.8979 1.4056 H 0 0 0 0 0 0 4.6207 0.1525 0.7551 H 0 0 0 0 0 0 4.6161 0.2273 -1.0001 H 0 0 0 0 0 0 1.2087 2.7528 -0.8746 H 0 0 0 0 0 0 1.2299 2.6941 0.8910 H 0 0 0 0 0 0 -0.5571 3.9845 0.0720 H 0 0 0 0 0 0 -2.7540 5.1048 0.1349 H 0 0 0 0 0 0 -2.5275 0.1043 -0.0354 H 0 0 0 0 0 0 -4.9467 -0.8280 -0.0387 H 0 0 0 0 0 0 -7.4184 -1.2127 -0.0231 H 0 0 0 0 0 0 -8.9889 0.7142 0.0597 H 0 0 0 0 0 0 -8.1113 3.0560 0.1281 H 0 0 0 0 0 0 -5.5319 4.3462 -0.7534 H 0 0 0 0 0 0 -5.5113 4.2862 1.0343 H 0 0 0 0 0 0 9.2291 1.8751 -2.2806 H 0 0 0 0 0 0 10.0940 2.4993 -0.9109 H 0 0 0 0 0 0 9.5138 0.4519 0.4308 H 0 0 0 0 0 0 8.6302 -0.1959 -0.9525 H 0 0 0 0 0 0 10.3642 0.0540 -1.0523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 9 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 29 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03442532 > 2.72415 > 6.00267e-05 > 1 > ZINC03442532-1192 $$$$ ZINC03443044 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.7383 -2.2248 0.5754 C 0 0 0 0 0 0 -5.4837 -1.4657 0.3175 C 0 0 0 0 0 0 -4.1883 -1.6394 0.7140 C 0 0 0 0 0 0 -3.5159 -0.5458 0.1016 C 0 0 0 0 0 0 -4.3247 0.2203 -0.6025 N 0 0 0 0 0 0 -5.5906 -0.3618 -0.4695 O 0 0 0 0 0 0 -2.1420 -0.2422 0.1838 N 0 0 0 0 0 0 -1.1720 -0.8695 0.8688 C 0 0 0 0 0 0 -1.3429 -1.8787 1.5491 O 0 0 0 0 0 0 0.2360 -0.2844 0.7638 C 0 0 0 0 0 0 0.2862 1.4997 0.4001 S 0 0 0 0 0 0 2.0911 1.8175 0.4074 C 0 0 0 0 0 0 2.9631 0.8776 0.6208 N 0 0 0 0 0 0 4.3241 1.1911 0.6642 C 0 0 0 0 0 0 5.2621 0.1620 0.8855 C 0 0 0 0 0 0 6.6385 0.4559 0.9425 C 0 0 0 0 0 0 7.0845 1.7816 0.7795 C 0 0 0 0 0 0 6.1520 2.8137 0.5584 C 0 0 0 0 0 0 4.7724 2.5182 0.5006 C 0 0 0 0 0 0 3.7506 3.5893 0.2602 C 0 0 0 0 0 0 4.1095 4.7634 0.1330 O 0 0 0 0 0 0 2.4543 3.1804 0.1786 N 0 0 0 0 0 0 1.4253 4.1922 -0.1614 C 0 0 0 0 0 0 0.8163 4.8486 1.0960 C 0 0 0 0 0 0 -0.3768 5.7296 0.7714 C 0 0 0 0 0 0 -1.6352 5.3634 1.0832 C 0 0 0 0 0 0 -2.8626 6.2167 0.8170 C 0 0 0 0 0 0 -2.5007 7.6764 0.4961 C 0 0 0 0 0 0 -1.3167 7.7506 -0.4756 C 0 0 0 0 0 0 -0.0669 7.0660 0.1068 C 0 0 0 0 0 0 -7.4761 -1.5913 1.0676 H 0 0 0 0 0 0 -7.1694 -2.5830 -0.3593 H 0 0 0 0 0 0 -6.5493 -3.0866 1.2150 H 0 0 0 0 0 0 -3.7873 -2.4219 1.3411 H 0 0 0 0 0 0 -1.8674 0.5803 -0.3289 H 0 0 0 0 0 0 0.7802 -0.8265 -0.0100 H 0 0 0 0 0 0 0.7566 -0.4665 1.7050 H 0 0 0 0 0 0 4.9283 -0.8576 1.0143 H 0 0 0 0 0 0 7.3523 -0.3369 1.1128 H 0 0 0 0 0 0 8.1403 2.0077 0.8237 H 0 0 0 0 0 0 6.4945 3.8315 0.4323 H 0 0 0 0 0 0 1.8591 4.9710 -0.7910 H 0 0 0 0 0 0 0.6474 3.7867 -0.8070 H 0 0 0 0 0 0 0.5035 4.0833 1.8068 H 0 0 0 0 0 0 1.5675 5.4484 1.6126 H 0 0 0 0 0 0 -1.8184 4.4040 1.5452 H 0 0 0 0 0 0 -3.4100 5.7711 -0.0144 H 0 0 0 0 0 0 -3.5215 6.1808 1.6852 H 0 0 0 0 0 0 -3.3671 8.1940 0.0824 H 0 0 0 0 0 0 -2.2409 8.1996 1.4177 H 0 0 0 0 0 0 -1.5927 7.2657 -1.4131 H 0 0 0 0 0 0 -1.0913 8.7889 -0.7218 H 0 0 0 0 0 0 0.3958 7.7112 0.8546 H 0 0 0 0 0 0 0.6693 6.9332 -0.6856 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 22 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03443044 > -14.5958 > 8.69748e-05 > 1 > ZINC03443044-1193 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.5926 -0.4411 -4.5407 C 0 0 0 0 0 0 0.8792 -0.6093 -3.4174 C 0 0 0 0 0 0 1.3604 -1.3975 -2.2096 C 0 0 0 0 0 0 1.4527 -0.5516 -0.9951 N 0 0 0 0 0 0 2.6547 0.0404 -0.7224 C 0 0 0 0 0 0 3.6486 -0.0690 -1.4458 O 0 0 0 0 0 0 2.6993 0.8271 0.5414 C 0 0 0 0 0 0 3.7907 1.5518 1.1226 C 0 0 0 0 0 0 3.4280 2.1328 2.3130 C 0 0 0 0 0 0 1.7645 1.8168 2.7238 S 0 0 0 0 0 0 1.5474 0.8791 1.2740 C 0 0 0 0 0 0 0.3374 0.3056 0.9778 N 0 0 0 0 0 0 0.3135 -0.3701 -0.1372 C 0 0 0 0 0 0 -1.2239 -1.1616 -0.7458 S 0 0 0 0 0 0 -2.4074 -0.6997 0.5647 C 0 0 0 0 0 0 -3.8411 -1.1797 0.4105 C 0 0 0 0 0 0 -4.0266 -2.0621 -0.6573 N 0 0 0 0 0 0 -3.2438 -2.3147 -1.2374 H 0 0 0 0 0 0 -5.2151 -2.5988 -0.9626 C 0 0 0 0 0 0 -5.3621 -3.3719 -1.9066 O 0 0 0 0 0 0 -6.3516 -2.1881 -0.0705 C 0 0 0 0 0 0 -7.6599 -2.6755 -0.2723 C 0 0 0 0 0 0 -8.7006 -2.2678 0.5847 C 0 0 0 0 0 0 -8.4331 -1.3749 1.6408 C 0 0 0 0 0 0 -7.1268 -0.8874 1.8432 C 0 0 0 0 0 0 -6.0773 -1.2886 0.9917 C 0 0 0 0 0 0 -4.7822 -0.7882 1.2145 N 0 0 0 0 0 0 5.1634 1.6703 0.5277 C 0 0 0 0 0 0 5.9921 2.9245 0.6920 C 0 0 0 0 0 0 5.4083 2.5743 -0.6561 C 0 0 0 0 0 0 2.5818 -0.8642 -4.6466 H 0 0 0 0 0 0 1.2001 0.1263 -5.3721 H 0 0 0 0 0 0 -0.1048 -0.1670 -3.3529 H 0 0 0 0 0 0 2.3300 -1.8390 -2.4494 H 0 0 0 0 0 0 0.7362 -2.2782 -2.0668 H 0 0 0 0 0 0 4.0358 2.7312 2.9757 H 0 0 0 0 0 0 -2.0275 -1.0652 1.5195 H 0 0 0 0 0 0 -2.4219 0.3887 0.6367 H 0 0 0 0 0 0 -7.8630 -3.3607 -1.0835 H 0 0 0 0 0 0 -9.7034 -2.6402 0.4316 H 0 0 0 0 0 0 -9.2314 -1.0623 2.2980 H 0 0 0 0 0 0 -6.9322 -0.2028 2.6564 H 0 0 0 0 0 0 5.6886 0.7167 0.5373 H 0 0 0 0 0 0 5.5521 3.7703 1.2162 H 0 0 0 0 0 0 7.0655 2.8026 0.8218 H 0 0 0 0 0 0 6.0833 2.2083 -1.4269 H 0 0 0 0 0 0 4.5690 3.1668 -1.0150 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 13 1 0 0 0 4 5 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 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 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 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > -6.66211 > 0.000136856 > 1 > ZINC03444557-1194 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 2.0689 -3.0669 -2.6886 C 0 0 0 0 0 0 1.1574 -2.3931 -1.9715 C 0 0 0 0 0 0 1.2698 -2.1280 -0.4786 C 0 0 0 0 0 0 1.3166 -0.6772 -0.1746 N 0 0 0 0 0 0 2.5465 -0.0892 -0.0695 C 0 0 0 0 0 0 3.6091 -0.6958 -0.2330 O 0 0 0 0 0 0 2.5278 1.3573 0.2842 C 0 0 0 0 0 0 3.6242 2.2592 0.4806 C 0 0 0 0 0 0 3.1843 3.5160 0.8164 C 0 0 0 0 0 0 1.4457 3.6134 0.8799 S 0 0 0 0 0 0 1.3004 1.9321 0.4550 C 0 0 0 0 0 0 0.0704 1.3404 0.3225 N 0 0 0 0 0 0 0.1048 0.0772 0.0003 C 0 0 0 0 0 0 -1.4297 -0.8872 -0.2777 S 0 0 0 0 0 0 -2.7044 0.3926 -0.0666 C 0 0 0 0 0 0 -4.1269 -0.0966 -0.2412 C 0 0 0 0 0 0 -4.9647 0.5613 -0.9845 N 0 0 0 0 0 0 -3.7056 -1.7392 0.9871 H 0 0 0 0 0 0 -6.2677 0.0597 -1.1060 C 0 0 0 0 0 0 -7.1324 0.6107 -1.7861 O 0 0 0 0 0 0 -6.6220 -1.2182 -0.3652 C 0 0 0 0 0 0 -7.9110 -1.7902 -0.4369 C 0 0 0 0 0 0 -8.1944 -2.9789 0.2656 C 0 0 0 0 0 0 -7.1942 -3.6001 1.0405 C 0 0 0 0 0 0 -5.9052 -3.0368 1.1180 C 0 0 0 0 0 0 -5.6247 -1.8477 0.4153 C 0 0 0 0 0 0 -4.4165 -1.2649 0.4506 N 0 0 0 0 0 0 5.0746 1.8980 0.3463 C 0 0 0 0 0 0 6.0926 2.8888 -0.1722 C 0 0 0 0 0 0 5.6910 1.7038 -1.0179 C 0 0 0 0 0 0 2.9639 -3.4631 -2.2299 H 0 0 0 0 0 0 1.9359 -3.2295 -3.7484 H 0 0 0 0 0 0 0.2776 -2.0114 -2.4705 H 0 0 0 0 0 0 2.1629 -2.6331 -0.1048 H 0 0 0 0 0 0 0.4732 -2.6467 0.0522 H 0 0 0 0 0 0 3.7746 4.3955 1.0276 H 0 0 0 0 0 0 -2.6062 0.8371 0.9245 H 0 0 0 0 0 0 -2.5096 1.1918 -0.7840 H 0 0 0 0 0 0 -8.6838 -1.3210 -1.0292 H 0 0 0 0 0 0 -9.1819 -3.4144 0.2088 H 0 0 0 0 0 0 -7.4178 -4.5112 1.5762 H 0 0 0 0 0 0 -5.1490 -3.5241 1.7158 H 0 0 0 0 0 0 5.3930 1.2163 1.1332 H 0 0 0 0 0 0 5.7438 3.8673 -0.4957 H 0 0 0 0 0 0 7.0829 2.8722 0.2782 H 0 0 0 0 0 0 6.4028 0.8883 -1.1277 H 0 0 0 0 0 0 5.0580 1.8893 -1.8834 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 13 1 0 0 0 4 5 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 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 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 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > 5.82884 > 0.000102757 > 1 > ZINC03444557-1195 $$$$ ZINC03444557 3D Structure written by MMmdl. 47 51 0 0 1 0 999 V2000 1.9129 -2.6145 -3.2375 C 0 0 0 0 0 0 1.0424 -2.0922 -2.3609 C 0 0 0 0 0 0 1.2554 -2.0673 -0.8557 C 0 0 0 0 0 0 1.3136 -0.6832 -0.3259 N 0 0 0 0 0 0 2.5441 -0.0987 -0.2107 C 0 0 0 0 0 0 3.5964 -0.6497 -0.5469 O 0 0 0 0 0 0 2.5418 1.2688 0.3791 C 0 0 0 0 0 0 3.6443 2.1443 0.6479 C 0 0 0 0 0 0 3.2221 3.3206 1.2171 C 0 0 0 0 0 0 1.4917 3.3764 1.4141 S 0 0 0 0 0 0 1.3263 1.7864 0.7262 C 0 0 0 0 0 0 0.0934 1.2039 0.5809 N 0 0 0 0 0 0 0.1118 0.0109 0.0530 C 0 0 0 0 0 0 -1.4272 -0.9160 -0.2831 S 0 0 0 0 0 0 -2.6743 0.2754 0.2807 C 0 0 0 0 0 0 -4.0529 -0.3133 0.0837 C 0 0 0 0 0 0 -4.6477 -0.0666 -1.0765 N 0 0 0 0 0 0 -7.2871 -0.7924 -2.5465 H 0 0 0 0 0 0 -5.8551 -0.6064 -1.2761 C 0 0 0 0 0 0 -6.4609 -0.3513 -2.4697 O 0 0 0 0 0 0 -6.4775 -1.4060 -0.2989 C 0 0 0 0 0 0 -7.7532 -1.9933 -0.4701 C 0 0 0 0 0 0 -8.3037 -2.7812 0.5590 C 0 0 0 0 0 0 -7.5856 -2.9816 1.7522 C 0 0 0 0 0 0 -6.3175 -2.3922 1.9134 C 0 0 0 0 0 0 -5.7481 -1.6012 0.8986 C 0 0 0 0 0 0 -4.5391 -1.0492 1.0760 N 0 0 0 0 0 0 5.0838 1.8347 0.3576 C 0 0 0 0 0 0 6.0588 2.9147 -0.0545 C 0 0 0 0 0 0 5.6052 1.8814 -1.0582 C 0 0 0 0 0 0 2.8452 -3.0524 -2.9099 H 0 0 0 0 0 0 1.7076 -2.6088 -4.2981 H 0 0 0 0 0 0 0.1219 -1.6617 -2.7303 H 0 0 0 0 0 0 2.1750 -2.6102 -0.6278 H 0 0 0 0 0 0 0.4999 -2.6778 -0.3633 H 0 0 0 0 0 0 3.8211 4.1625 1.5315 H 0 0 0 0 0 0 -2.5157 0.5103 1.3337 H 0 0 0 0 0 0 -2.5804 1.2053 -0.2814 H 0 0 0 0 0 0 -8.3225 -1.8523 -1.3753 H 0 0 0 0 0 0 -9.2793 -3.2340 0.4358 H 0 0 0 0 0 0 -8.0060 -3.5860 2.5434 H 0 0 0 0 0 0 -5.7589 -2.5396 2.8247 H 0 0 0 0 0 0 5.4589 1.0361 0.9954 H 0 0 0 0 0 0 5.6838 3.9277 -0.1849 H 0 0 0 0 0 0 7.0778 2.8391 0.3191 H 0 0 0 0 0 0 6.3113 1.1070 -1.3509 H 0 0 0 0 0 0 4.9127 2.1982 -1.8355 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 13 1 0 0 0 4 5 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 36 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 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 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 28 30 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 29 30 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 M END > ZINC03444557 > -87.2195 > 9.85389e-05 > 1 > ZINC03444557-1196 $$$$ ZINC03447129 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2181 1.2533 0.8597 C 0 0 0 0 0 0 0.8718 1.7989 1.2037 C 0 0 0 0 0 0 0.6230 2.6219 2.2261 N 0 0 0 0 0 0 -0.7446 2.8747 2.1864 N 0 0 0 0 0 0 -1.2244 2.1877 1.1430 C 0 0 0 0 0 0 -0.2458 1.5147 0.5192 N 0 0 0 0 0 0 -0.3627 0.6849 -0.6138 C 0 0 0 0 0 0 0.0174 1.1685 -1.8833 C 0 0 0 0 0 0 -0.0936 0.3363 -3.0142 C 0 0 0 0 0 0 -0.5828 -0.9778 -2.8775 C 0 0 0 0 0 0 -0.9621 -1.4611 -1.6096 C 0 0 0 0 0 0 -0.8522 -0.6311 -0.4769 C 0 0 0 0 0 0 -2.9104 2.1504 0.6240 S 0 0 0 0 0 0 -3.6177 3.2817 1.8730 C 0 0 0 0 0 0 -5.1230 3.5188 1.7449 C 0 0 0 0 0 0 -5.6643 4.3191 2.5030 O 0 0 0 0 0 0 -5.7601 2.8254 0.7847 N 0 0 0 0 0 0 -7.1311 2.8190 0.4104 C 0 0 0 0 0 0 -7.4608 2.1975 -0.8112 C 0 0 0 0 0 0 -8.7977 2.1388 -1.2480 C 0 0 0 0 0 0 -9.8370 2.6925 -0.4691 C 0 0 0 0 0 0 -9.5059 3.3064 0.7594 C 0 0 0 0 0 0 -8.1695 3.3692 1.1980 C 0 0 0 0 0 0 -11.1191 2.6314 -0.8988 N 0 0 0 0 0 0 -12.2876 2.6014 -0.0176 C 0 0 0 0 0 0 -13.1360 3.8757 -0.1887 C 0 0 0 0 0 0 -13.5245 4.0085 -1.5534 O 0 0 0 0 0 0 -12.3942 4.1115 -2.4156 C 0 0 0 0 0 0 -11.5126 2.8519 -2.2915 C 0 0 0 0 0 0 2.5398 1.6319 -0.1102 H 0 0 0 0 0 0 2.9488 1.5548 1.6106 H 0 0 0 0 0 0 2.1858 0.1645 0.8240 H 0 0 0 0 0 0 0.3903 2.1770 -1.9935 H 0 0 0 0 0 0 0.1951 0.7064 -3.9876 H 0 0 0 0 0 0 -0.6685 -1.6154 -3.7462 H 0 0 0 0 0 0 -1.3384 -2.4688 -1.5060 H 0 0 0 0 0 0 -1.1453 -1.0057 0.4936 H 0 0 0 0 0 0 -3.4195 2.8862 2.8698 H 0 0 0 0 0 0 -3.1143 4.2471 1.8079 H 0 0 0 0 0 0 -5.1406 2.2520 0.2300 H 0 0 0 0 0 0 -6.6910 1.7589 -1.4287 H 0 0 0 0 0 0 -9.0184 1.6441 -2.1815 H 0 0 0 0 0 0 -10.2677 3.7554 1.3775 H 0 0 0 0 0 0 -7.9714 3.8443 2.1463 H 0 0 0 0 0 0 -12.8912 1.7298 -0.2742 H 0 0 0 0 0 0 -12.0042 2.4672 1.0263 H 0 0 0 0 0 0 -12.5820 4.7586 0.1346 H 0 0 0 0 0 0 -14.0316 3.8169 0.4301 H 0 0 0 0 0 0 -11.8210 5.0079 -2.1730 H 0 0 0 0 0 0 -12.7417 4.2263 -3.4425 H 0 0 0 0 0 0 -10.6442 2.9655 -2.9403 H 0 0 0 0 0 0 -12.0597 1.9786 -2.6490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 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 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03447129 > 23.0308 > 8.82828e-05 > 1 > ZINC03447129-1197 $$$$ ZINC03447390 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.6363 2.1465 2.4873 C 0 0 0 0 0 0 -3.1037 0.9552 1.6792 C 0 0 0 0 0 0 -2.0263 1.4113 0.6798 C 0 0 0 0 0 0 -2.6361 -0.1778 2.6211 C 0 0 0 0 0 0 -2.0852 -1.3299 1.9124 N 0 0 0 0 0 0 -0.8007 -1.6867 1.6528 C 0 0 0 0 0 0 -0.7178 -2.8377 0.9735 N 0 0 0 0 0 0 -2.0058 -3.2624 0.7705 N 0 0 0 0 0 0 -2.7760 -2.3372 1.3414 C 0 0 0 0 0 0 -4.5379 -2.4061 1.3689 S 0 0 0 0 0 0 -4.7912 -3.6986 0.1137 C 0 0 0 0 0 0 -6.2668 -3.8773 -0.2634 C 0 0 0 0 0 0 -6.8953 -2.8780 -0.6151 O 0 0 0 0 0 0 -6.8206 -5.1198 -0.2235 N 0 0 0 0 0 0 -6.0808 -6.2744 -0.6701 C 0 0 0 0 0 0 -5.0398 -6.2063 -1.6341 C 0 0 0 0 0 0 -4.3317 -7.3631 -2.0116 C 0 0 0 0 0 0 -4.6633 -8.6088 -1.4496 C 0 0 0 0 0 0 -5.7222 -8.7010 -0.5288 C 0 0 0 0 0 0 -6.4360 -7.5431 -0.1601 C 0 0 0 0 0 0 -7.5315 -7.6658 0.7084 N 0 0 0 0 0 0 -8.4487 -6.7148 0.8857 C 0 0 0 0 0 0 -9.4657 -6.9681 1.5268 O 0 0 0 0 0 0 -8.2377 -5.3184 0.2355 C 0 0 0 0 0 0 -8.6898 -4.2719 1.3034 C 0 0 0 0 0 0 -9.1798 -5.2228 -0.9851 C 0 0 0 0 0 0 0.4228 -0.9675 2.0225 C 0 0 0 0 0 0 1.7433 -1.2749 1.8309 C 0 0 0 0 0 0 2.5022 -0.2093 2.3902 C 0 0 0 0 0 0 1.5901 0.6774 2.8853 C 0 0 0 0 0 0 0.3233 0.2297 2.6695 O 0 0 0 0 0 0 -2.8529 2.5950 3.0993 H 0 0 0 0 0 0 -4.0309 2.9233 1.8314 H 0 0 0 0 0 0 -4.4451 1.8415 3.1524 H 0 0 0 0 0 0 -3.9386 0.5704 1.0908 H 0 0 0 0 0 0 -1.1491 1.8079 1.1910 H 0 0 0 0 0 0 -1.6991 0.5969 0.0331 H 0 0 0 0 0 0 -2.4079 2.1981 0.0284 H 0 0 0 0 0 0 -3.4786 -0.5220 3.2224 H 0 0 0 0 0 0 -1.9161 0.1887 3.3486 H 0 0 0 0 0 0 -4.2389 -3.4289 -0.7864 H 0 0 0 0 0 0 -4.3666 -4.6242 0.5024 H 0 0 0 0 0 0 -4.7688 -5.2741 -2.1074 H 0 0 0 0 0 0 -3.5334 -7.2944 -2.7372 H 0 0 0 0 0 0 -4.1186 -9.4959 -1.7397 H 0 0 0 0 0 0 -5.9903 -9.6667 -0.1252 H 0 0 0 0 0 0 -7.7246 -8.5618 1.1261 H 0 0 0 0 0 0 -8.7944 -3.2678 0.8942 H 0 0 0 0 0 0 -9.6699 -4.5046 1.7224 H 0 0 0 0 0 0 -7.9892 -4.2225 2.1378 H 0 0 0 0 0 0 -8.9172 -5.9546 -1.7501 H 0 0 0 0 0 0 -10.2185 -5.4021 -0.7031 H 0 0 0 0 0 0 -9.1356 -4.2357 -1.4462 H 0 0 0 0 0 0 2.1081 -2.1667 1.3416 H 0 0 0 0 0 0 3.5772 -0.1050 2.4245 H 0 0 0 0 0 0 1.6653 1.6278 3.3947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 M END > ZINC03447390 > 23.0033 > 6.89086e-05 > 1 > ZINC03447390-1198 $$$$ ZINC03448426 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.7031 5.3639 -0.0263 C 0 0 0 0 0 0 4.2277 5.1211 -0.0105 C 0 0 0 0 0 0 3.5394 3.9443 0.0114 C 0 0 0 0 0 0 2.1450 4.2326 0.0044 C 0 0 0 0 0 0 2.0138 5.6026 -0.0397 C 0 0 0 0 0 0 3.2967 6.1519 -0.0165 N 0 0 0 0 0 0 3.6223 7.5769 -0.0185 C 0 0 0 0 0 0 3.7217 8.1537 -1.3958 C 0 0 0 0 0 0 3.5118 7.6546 -2.6527 C 0 0 0 0 0 0 3.7764 8.7180 -3.5593 C 0 0 0 0 0 0 4.1289 9.7892 -2.7888 C 0 0 0 0 0 0 4.1007 9.4611 -1.4680 O 0 0 0 0 0 0 0.7885 6.4732 -0.0991 C 0 0 0 0 0 0 1.0021 3.2786 0.0403 C 0 0 0 0 0 0 -0.1755 3.6361 0.1111 O 0 0 0 0 0 0 1.3739 1.7951 -0.0069 C 0 0 0 0 0 0 0.2079 0.9856 -0.0017 O 0 0 0 0 0 0 0.3411 -0.3429 -0.0326 C 0 0 0 0 0 0 1.4331 -0.9119 -0.0681 O 0 0 0 0 0 0 -0.9404 -1.0658 -0.0210 C 0 0 0 0 0 0 -1.2110 -2.4163 -0.1502 C 0 0 0 0 0 0 -2.6207 -2.6814 -0.0301 C 0 0 0 0 0 0 -3.3647 -3.9828 -0.0707 C 0 0 0 0 0 0 -2.8349 -5.0829 -0.2079 O 0 0 0 0 0 0 -4.6978 -3.8653 0.0628 N 0 0 0 0 0 0 -5.2308 -4.7171 0.0387 H 0 0 0 0 0 0 -5.3429 -2.6321 0.2381 C 0 0 0 0 0 0 -4.7607 -1.4701 0.2929 N 0 0 0 0 0 0 -3.3895 -1.5562 0.1536 C 0 0 0 0 0 0 -2.4045 -0.1284 0.2052 S 0 0 0 0 0 0 -6.8439 -2.7794 0.3663 C 0 0 0 0 0 0 -0.1564 -3.4708 -0.3762 C 0 0 0 0 0 0 5.9821 6.0334 -0.8406 H 0 0 0 0 0 0 6.0367 5.8060 0.9127 H 0 0 0 0 0 0 6.2488 4.4306 -0.1657 H 0 0 0 0 0 0 4.0012 2.9674 0.0327 H 0 0 0 0 0 0 2.8743 8.1164 0.5617 H 0 0 0 0 0 0 4.5611 7.7306 0.5123 H 0 0 0 0 0 0 3.2039 6.6437 -2.8812 H 0 0 0 0 0 0 3.7158 8.7014 -4.6379 H 0 0 0 0 0 0 4.4153 10.8085 -3.0058 H 0 0 0 0 0 0 0.3786 6.6321 0.8982 H 0 0 0 0 0 0 0.9884 7.4458 -0.5466 H 0 0 0 0 0 0 0.0098 6.0183 -0.7106 H 0 0 0 0 0 0 1.9972 1.5573 0.8561 H 0 0 0 0 0 0 1.9581 1.6027 -0.9076 H 0 0 0 0 0 0 -7.3404 -2.2164 -0.4244 H 0 0 0 0 0 0 -7.1649 -3.8192 0.2995 H 0 0 0 0 0 0 -7.1750 -2.3797 1.3252 H 0 0 0 0 0 0 0.3153 -3.7621 0.5622 H 0 0 0 0 0 0 -0.5547 -4.3718 -0.8384 H 0 0 0 0 0 0 0.6285 -3.1223 -1.0468 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 29 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03448426 > 4.75223 > 0.000102928 > 1 > ZINC03448426-1199 $$$$ ZINC03448426 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.6942 5.3648 -0.0062 C 0 0 0 0 0 0 4.2195 5.1174 0.0007 C 0 0 0 0 0 0 3.5347 3.9387 0.0243 C 0 0 0 0 0 0 2.1395 4.2227 0.0061 C 0 0 0 0 0 0 2.0043 5.5920 -0.0464 C 0 0 0 0 0 0 3.2853 6.1453 -0.0175 N 0 0 0 0 0 0 3.6065 7.5714 -0.0254 C 0 0 0 0 0 0 3.7085 8.1418 -1.4052 C 0 0 0 0 0 0 3.5318 7.6286 -2.6615 C 0 0 0 0 0 0 3.7780 8.6935 -3.5716 C 0 0 0 0 0 0 4.0874 9.7797 -2.8034 C 0 0 0 0 0 0 4.0495 9.4594 -1.4809 O 0 0 0 0 0 0 0.7774 6.4592 -0.1189 C 0 0 0 0 0 0 0.9998 3.2652 0.0394 C 0 0 0 0 0 0 -0.1802 3.6180 0.1020 O 0 0 0 0 0 0 1.3756 1.7824 0.0017 C 0 0 0 0 0 0 0.2085 0.9743 -0.0024 O 0 0 0 0 0 0 0.3366 -0.3544 -0.0063 C 0 0 0 0 0 0 1.4259 -0.9282 -0.0090 O 0 0 0 0 0 0 -0.9501 -1.0675 -0.0065 C 0 0 0 0 0 0 -1.2349 -2.4175 -0.1532 C 0 0 0 0 0 0 -2.6471 -2.6748 -0.0277 C 0 0 0 0 0 0 -3.4201 -3.9805 -0.0732 C 0 0 0 0 0 0 -2.8243 -5.0477 -0.2071 O 0 0 0 0 0 0 -4.8217 -3.9303 0.0468 N 0 0 0 0 0 0 -5.2337 -0.6833 0.4283 H 0 0 0 0 0 0 -5.3992 -2.7769 0.2180 C 0 0 0 0 0 0 -4.7480 -1.5579 0.2929 N 0 0 0 0 0 0 -3.3746 -1.5361 0.1659 C 0 0 0 0 0 0 -2.4026 -0.1096 0.2338 S 0 0 0 0 0 0 -6.9004 -2.6780 0.3547 C 0 0 0 0 0 0 -0.2006 -3.4874 -0.4022 C 0 0 0 0 0 0 5.9770 6.0303 -0.8224 H 0 0 0 0 0 0 6.0199 5.8133 0.9325 H 0 0 0 0 0 0 6.2438 4.4324 -0.1363 H 0 0 0 0 0 0 3.9996 2.9635 0.0542 H 0 0 0 0 0 0 2.8545 8.1111 0.5495 H 0 0 0 0 0 0 4.5429 7.7312 0.5076 H 0 0 0 0 0 0 3.2573 6.6076 -2.8876 H 0 0 0 0 0 0 3.7338 8.6682 -4.6508 H 0 0 0 0 0 0 4.3467 10.8056 -3.0233 H 0 0 0 0 0 0 0.3632 6.6267 0.8753 H 0 0 0 0 0 0 0.9775 7.4281 -0.5743 H 0 0 0 0 0 0 0.0022 5.9974 -0.7296 H 0 0 0 0 0 0 1.9897 1.5491 0.8723 H 0 0 0 0 0 0 1.9690 1.5861 -0.8921 H 0 0 0 0 0 0 -7.3176 -2.0591 -0.4398 H 0 0 0 0 0 0 -7.3582 -3.6660 0.2879 H 0 0 0 0 0 0 -7.1698 -2.2465 1.3188 H 0 0 0 0 0 0 0.1486 -3.9233 0.5339 H 0 0 0 0 0 0 -0.5875 -4.2955 -1.0209 H 0 0 0 0 0 0 0.6693 -3.1103 -0.9374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 13 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 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 29 2 0 0 0 23 25 1 0 0 0 23 24 2 0 0 0 25 27 2 0 0 0 26 28 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 31 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03448426 > 5.13581 > 0.000120524 > 1 > ZINC03448426-1200 $$$$ ZINC03448756 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.4599 1.8915 3.1002 C 0 0 0 0 0 0 8.7123 2.5185 1.7732 C 0 0 0 0 0 0 9.6071 3.4469 1.3207 C 0 0 0 0 0 0 9.3280 3.6290 -0.0620 C 0 0 0 0 0 0 8.2795 2.8029 -0.3539 C 0 0 0 0 0 0 7.9008 2.1130 0.7590 O 0 0 0 0 0 0 7.5099 2.5085 -1.6042 C 0 0 0 0 0 0 6.0541 2.4896 -1.3990 N 0 0 0 0 0 0 5.4536 1.1484 -1.3918 C 0 0 0 0 0 0 5.3929 3.6219 -1.0454 C 0 0 0 0 0 0 5.9473 4.7141 -0.9286 O 0 0 0 0 0 0 3.9106 3.5449 -0.7931 C 0 0 0 0 0 0 3.0227 3.0510 -1.7789 C 0 0 0 0 0 0 1.6365 3.0018 -1.5265 C 0 0 0 0 0 0 1.1360 3.4614 -0.2938 C 0 0 0 0 0 0 2.0050 3.9865 0.6817 C 0 0 0 0 0 0 3.3903 4.0344 0.4262 C 0 0 0 0 0 0 -0.6217 3.3488 0.0348 S 0 0 0 0 0 0 -1.3660 3.6840 -1.1870 O 0 0 0 0 0 0 -0.9370 3.9732 1.3278 O 0 0 0 0 0 0 -0.8839 1.6580 0.2469 N 0 0 0 0 0 0 -0.1828 0.7699 0.9730 C 0 0 0 0 0 0 -0.1783 -0.5836 0.5796 C 0 0 0 0 0 0 0.5576 -1.5379 1.3087 C 0 0 0 0 0 0 1.2984 -1.1513 2.4525 C 0 0 0 0 0 0 1.2777 0.2000 2.8477 C 0 0 0 0 0 0 0.5418 1.1542 2.1207 C 0 0 0 0 0 0 2.0476 -2.0141 3.2210 O 0 0 0 0 0 0 2.0605 -3.3893 2.8671 C 0 0 0 0 0 0 9.1426 2.2840 3.8538 H 0 0 0 0 0 0 7.4404 2.0890 3.4313 H 0 0 0 0 0 0 8.5965 0.8114 3.0483 H 0 0 0 0 0 0 10.3664 3.9383 1.9114 H 0 0 0 0 0 0 9.8256 4.2905 -0.7560 H 0 0 0 0 0 0 7.8629 1.5712 -2.0343 H 0 0 0 0 0 0 7.7410 3.2697 -2.3512 H 0 0 0 0 0 0 4.9845 0.9337 -2.3517 H 0 0 0 0 0 0 6.1968 0.3729 -1.2033 H 0 0 0 0 0 0 4.7048 1.0383 -0.6059 H 0 0 0 0 0 0 3.4020 2.7127 -2.7324 H 0 0 0 0 0 0 0.9510 2.6180 -2.2680 H 0 0 0 0 0 0 1.6055 4.3486 1.6181 H 0 0 0 0 0 0 4.0610 4.4440 1.1695 H 0 0 0 0 0 0 -1.5310 1.2843 -0.4269 H 0 0 0 0 0 0 -0.7325 -0.9043 -0.2903 H 0 0 0 0 0 0 0.5373 -2.5616 0.9688 H 0 0 0 0 0 0 1.8292 0.5065 3.7243 H 0 0 0 0 0 0 0.5338 2.1775 2.4654 H 0 0 0 0 0 0 2.4813 -3.5410 1.8723 H 0 0 0 0 0 0 2.6830 -3.9367 3.5748 H 0 0 0 0 0 0 1.0593 -3.8207 2.9069 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03448756 > -3.84903 > 0.000107279 > 1 > ZINC03448756-1201 $$$$ ZINC03449364 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.6513 3.9864 2.3069 C 0 0 0 0 0 0 0.6523 4.8970 1.0666 C 0 0 0 0 0 0 1.7597 4.6124 0.1282 N 0 0 1 0 0 0 3.1268 4.6594 0.6768 C 0 0 0 0 0 0 3.4765 5.9834 1.3363 C 0 0 0 0 0 0 3.3190 7.1884 0.6200 C 0 0 0 0 0 0 3.6406 8.4194 1.2238 C 0 0 0 0 0 0 4.1238 8.4495 2.5463 C 0 0 0 0 0 0 4.2854 7.2484 3.2641 C 0 0 0 0 0 0 3.9633 6.0170 2.6601 C 0 0 0 0 0 0 1.4617 3.5663 -1.2248 S 0 0 0 0 0 0 2.6299 3.6397 -2.1150 O 0 0 0 0 0 0 0.1295 3.9095 -1.7462 O 0 0 0 0 0 0 1.3759 1.9213 -0.4834 C 0 0 0 0 0 0 0.0960 1.3607 -0.2950 C 0 0 0 0 0 0 -0.0534 0.0775 0.2685 C 0 0 0 0 0 0 1.0997 -0.6376 0.6588 C 0 0 0 0 0 0 2.3804 -0.0806 0.4756 C 0 0 0 0 0 0 2.5405 1.2072 -0.0986 C 0 0 0 0 0 0 3.7760 1.7962 -0.2701 O 0 0 0 0 0 0 4.9430 1.0076 -0.0907 C 0 0 0 0 0 0 -1.4282 -0.4793 0.4931 C 0 0 0 0 0 0 -2.3417 0.2674 0.8343 O 0 0 0 0 0 0 -1.5467 -1.7853 0.2090 N 0 0 0 0 0 0 -2.6712 -2.6295 0.3566 C 0 0 0 0 0 0 -3.7551 -2.3287 1.0753 N 0 0 0 0 0 0 -4.7011 -3.3555 1.0617 C 0 0 0 0 0 0 -4.3098 -4.4580 0.3401 C 0 0 0 0 0 0 -2.7255 -4.2333 -0.3579 S 0 0 0 0 0 0 -5.0693 -5.7239 0.1246 C 0 0 0 0 0 0 -0.2226 4.1944 2.9248 H 0 0 0 0 0 0 0.6133 2.9312 2.0413 H 0 0 0 0 0 0 1.5283 4.1497 2.9325 H 0 0 0 0 0 0 0.7139 5.9397 1.3802 H 0 0 0 0 0 0 -0.3004 4.8072 0.5435 H 0 0 0 0 0 0 3.2771 3.8286 1.3655 H 0 0 0 0 0 0 3.8454 4.5116 -0.1302 H 0 0 0 0 0 0 2.9441 7.1640 -0.3941 H 0 0 0 0 0 0 3.5152 9.3393 0.6712 H 0 0 0 0 0 0 4.3703 9.3940 3.0093 H 0 0 0 0 0 0 4.6566 7.2725 4.2783 H 0 0 0 0 0 0 4.0899 5.1010 3.2181 H 0 0 0 0 0 0 -0.7803 1.9263 -0.5814 H 0 0 0 0 0 0 1.0122 -1.6086 1.1259 H 0 0 0 0 0 0 3.2304 -0.6600 0.8021 H 0 0 0 0 0 0 5.0703 0.7161 0.9524 H 0 0 0 0 0 0 4.9256 0.1157 -0.7187 H 0 0 0 0 0 0 5.8168 1.5933 -0.3766 H 0 0 0 0 0 0 -0.7299 -2.2161 -0.1877 H 0 0 0 0 0 0 -5.6283 -3.2160 1.5992 H 0 0 0 0 0 0 -4.5146 -6.5792 0.5109 H 0 0 0 0 0 0 -6.0355 -5.6949 0.6292 H 0 0 0 0 0 0 -5.2509 -5.8902 -0.9375 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 11 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 42 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 43 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03449364 > 7.51506 > 0.000171978 > 1 > 3_S_11_4_2 > 3_S_11_4_2 > ZINC03449364-1202 $$$$ ZINC03451198 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.5641 3.1261 2.3928 C 0 0 0 0 0 0 -0.9436 1.8832 3.1074 C 0 0 0 0 0 0 0.0299 2.4469 4.1811 C 0 0 0 0 0 0 -0.2875 3.4022 4.8848 O 0 0 0 0 0 0 1.2101 1.8562 4.3701 N 0 0 0 0 0 0 1.5837 0.6462 3.7651 C 0 0 0 0 0 0 2.6872 -0.0643 4.2782 C 0 0 0 0 0 0 3.0330 -1.3129 3.7315 C 0 0 0 0 0 0 2.2648 -1.8557 2.6860 C 0 0 0 0 0 0 1.1697 -1.1388 2.1672 C 0 0 0 0 0 0 0.8375 0.1453 2.6751 C 0 0 0 0 0 0 -0.2528 0.9384 2.1646 N 0 0 0 0 0 0 -0.6659 0.8064 0.8747 C 0 0 0 0 0 0 -1.8542 0.8275 0.5489 O 0 0 0 0 0 0 0.3809 0.5983 -0.2293 C 0 0 0 0 0 0 0.0850 1.4739 -1.3076 O 0 0 0 0 0 0 0.8437 1.4500 -2.4111 C 0 0 0 0 0 0 1.8192 0.7093 -2.5450 O 0 0 0 0 0 0 0.3892 2.4184 -3.4500 C 0 0 0 0 0 0 -0.7651 3.2182 -3.2743 C 0 0 0 0 0 0 -1.1695 4.1258 -4.2736 C 0 0 0 0 0 0 -0.4263 4.2527 -5.4727 C 0 0 0 0 0 0 0.7208 3.4548 -5.6450 C 0 0 0 0 0 0 1.1264 2.5466 -4.6478 C 0 0 0 0 0 0 -0.7479 5.1107 -6.5012 O 0 0 0 0 0 0 -1.8962 5.9357 -6.3572 C 0 0 0 0 0 0 -2.0490 6.8027 -7.6151 C 0 0 1 0 0 0 -1.8599 6.2107 -8.5129 H 0 0 0 0 0 0 -3.4060 7.4947 -7.7289 C 0 0 0 0 0 0 -3.1185 8.7107 -8.5987 C 0 0 0 0 0 0 -1.5922 8.8296 -8.5801 C 0 0 0 0 0 0 -1.1690 7.9157 -7.5791 O 0 0 0 0 0 0 -2.0675 1.1224 3.8447 C 0 0 0 0 0 0 -2.4231 2.8731 1.7726 H 0 0 0 0 0 0 -1.9430 3.8643 3.1012 H 0 0 0 0 0 0 -0.8326 3.6349 1.7638 H 0 0 0 0 0 0 1.7949 2.2402 5.0951 H 0 0 0 0 0 0 3.2625 0.3300 5.1037 H 0 0 0 0 0 0 3.8732 -1.8643 4.1290 H 0 0 0 0 0 0 2.5133 -2.8281 2.2842 H 0 0 0 0 0 0 0.5892 -1.6050 1.3849 H 0 0 0 0 0 0 0.3445 -0.4380 -0.5685 H 0 0 0 0 0 0 1.3874 0.8063 0.1385 H 0 0 0 0 0 0 -1.3569 3.1443 -2.3729 H 0 0 0 0 0 0 -2.0562 4.7135 -4.0932 H 0 0 0 0 0 0 1.2962 3.5432 -6.5550 H 0 0 0 0 0 0 2.0118 1.9473 -4.8079 H 0 0 0 0 0 0 -2.7771 5.3007 -6.2497 H 0 0 0 0 0 0 -1.8219 6.5688 -5.4716 H 0 0 0 0 0 0 -4.1746 6.8434 -8.1458 H 0 0 0 0 0 0 -3.7405 7.8229 -6.7438 H 0 0 0 0 0 0 -3.5961 9.6027 -8.1921 H 0 0 0 0 0 0 -3.4789 8.5710 -9.6184 H 0 0 0 0 0 0 -1.2514 9.8413 -8.3579 H 0 0 0 0 0 0 -1.1703 8.5318 -9.5413 H 0 0 0 0 0 0 -1.6775 0.2593 4.3858 H 0 0 0 0 0 0 -2.5732 1.7618 4.5701 H 0 0 0 0 0 0 -2.8251 0.7594 3.1496 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 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 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 15 43 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03451198 > 27_R_32_26_29_28 > 37.8887 > 8.12886e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC03451198-1203 $$$$ ZINC03452620 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -13.6392 2.2595 1.3658 C 0 0 0 0 0 0 -13.5687 2.3414 2.8931 C 0 0 0 0 0 0 -12.2061 2.4915 3.2753 O 0 0 0 0 0 0 -11.8953 2.5401 4.6203 C 0 0 0 0 0 0 -10.5438 2.6145 5.0307 C 0 0 0 0 0 0 -10.2719 2.6779 6.4122 C 0 0 0 0 0 0 -11.3404 2.6918 7.3246 C 0 0 0 0 0 0 -12.6482 2.6264 6.8196 C 0 0 0 0 0 0 -12.9230 2.5574 5.5047 N 0 0 0 0 0 0 -9.4190 2.5736 4.0393 C 0 0 0 0 0 0 -9.3433 1.6663 3.2145 O 0 0 0 0 0 0 -8.5315 3.5782 4.1604 N 0 0 0 0 0 0 -7.3587 3.8335 3.3990 C 0 0 0 0 0 0 -6.3823 4.6752 3.9778 C 0 0 0 0 0 0 -5.2003 4.9866 3.2766 C 0 0 0 0 0 0 -4.9971 4.4668 1.9840 C 0 0 0 0 0 0 -5.9661 3.6367 1.3905 C 0 0 0 0 0 0 -7.1468 3.3235 2.0931 C 0 0 0 0 0 0 -3.4912 4.8473 1.0909 S 0 0 0 0 0 0 -2.8895 6.0274 1.7323 O 0 0 0 0 0 0 -3.8383 4.8946 -0.3382 O 0 0 0 0 0 0 -2.5566 3.5000 1.4041 N 0 0 0 0 0 0 -1.3912 3.3403 0.8673 C 0 0 0 0 0 0 -0.7041 4.3333 -0.0847 C 0 0 0 0 0 0 -0.5639 3.8009 -1.5230 C 0 0 0 0 0 0 0.6672 2.9067 -1.7406 C 0 0 0 0 0 0 0.6474 1.6027 -0.9307 C 0 0 0 0 0 0 0.6545 1.8347 0.5880 C 0 0 0 0 0 0 -0.6609 2.1844 1.1066 N 0 0 0 0 0 0 -13.2372 3.1632 0.9076 H 0 0 0 0 0 0 -13.0628 1.4114 0.9953 H 0 0 0 0 0 0 -14.6686 2.1399 1.0282 H 0 0 0 0 0 0 -13.9879 1.4338 3.3308 H 0 0 0 0 0 0 -14.1584 3.1894 3.2449 H 0 0 0 0 0 0 -9.2544 2.7088 6.7743 H 0 0 0 0 0 0 -11.1660 2.7388 8.3896 H 0 0 0 0 0 0 -13.4960 2.6310 7.4886 H 0 0 0 0 0 0 -8.7166 4.2252 4.9085 H 0 0 0 0 0 0 -6.5245 5.0843 4.9675 H 0 0 0 0 0 0 -4.4479 5.6225 3.7203 H 0 0 0 0 0 0 -5.7977 3.2483 0.3963 H 0 0 0 0 0 0 -7.8789 2.6970 1.6047 H 0 0 0 0 0 0 0.2730 4.6015 0.3177 H 0 0 0 0 0 0 -1.2331 5.2822 -0.1275 H 0 0 0 0 0 0 -0.4777 4.6561 -2.1942 H 0 0 0 0 0 0 -1.4760 3.2837 -1.8262 H 0 0 0 0 0 0 1.5724 3.4691 -1.5078 H 0 0 0 0 0 0 0.7360 2.6593 -2.8007 H 0 0 0 0 0 0 1.5365 1.0294 -1.1967 H 0 0 0 0 0 0 -0.2039 0.9848 -1.2204 H 0 0 0 0 0 0 0.9670 0.9163 1.0861 H 0 0 0 0 0 0 1.3872 2.5943 0.8647 H 0 0 0 0 0 0 -1.0622 1.4833 1.7112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03452620 > -0.929195 > 5.28849e-05 > 1 > ZINC03452620-1204 $$$$ ZINC03452678 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 5.1430 3.9644 0.4474 C 0 0 0 0 0 0 3.8080 3.2528 0.4427 C 0 0 0 0 0 0 2.6649 3.7886 1.1497 C 0 0 0 0 0 0 1.4754 3.1571 1.1521 C 0 0 0 0 0 0 1.2761 1.9056 0.4458 C 0 0 0 0 0 0 0.1456 1.2728 0.4303 N 0 0 0 0 0 0 0.0029 0.0732 -0.2693 C 0 0 0 0 0 0 1.0492 -0.4543 -0.9347 C 0 0 0 0 0 0 2.3437 0.2163 -0.9521 C 0 0 0 0 0 0 3.3006 -0.2601 -1.5687 O 0 0 0 0 0 0 2.4132 1.3894 -0.2486 N 0 0 0 0 0 0 3.6415 2.0933 -0.2177 C 0 0 0 0 0 0 -1.3471 -0.6295 -0.2274 C 0 0 0 0 0 0 -2.0792 -0.3572 1.0128 N 0 0 0 0 0 0 -3.0546 0.5486 1.1359 C 0 0 0 0 0 0 -3.5263 1.2559 0.2438 O 0 0 0 0 0 0 -3.5003 0.5863 2.6009 C 0 0 1 0 0 0 -3.2300 1.9850 3.2032 C 0 0 0 0 0 0 -3.9177 2.1727 4.5567 C 0 0 0 0 0 0 -5.4353 2.0410 4.4010 C 0 0 0 0 0 0 -5.8493 0.7859 3.6484 C 0 0 0 0 0 0 -4.9511 0.0991 2.7891 C 0 0 0 0 0 0 -5.3993 -1.0875 2.1583 C 0 0 0 0 0 0 -6.7126 -1.5585 2.3411 C 0 0 0 0 0 0 -7.6134 -0.8582 3.1763 C 0 0 0 0 0 0 -7.1646 0.3074 3.8233 C 0 0 0 0 0 0 -8.9148 -1.2430 3.4130 O 0 0 0 0 0 0 -9.4022 -2.3992 2.7483 C 0 0 0 0 0 0 -2.5696 -0.3881 3.1326 N 0 0 0 0 0 0 -1.7886 -0.9229 2.1930 C 0 0 0 0 0 0 -0.9422 -1.7880 2.4003 O 0 0 0 0 0 0 5.5494 4.0234 -0.5630 H 0 0 0 0 0 0 5.0488 4.9800 0.8327 H 0 0 0 0 0 0 5.8559 3.4260 1.0726 H 0 0 0 0 0 0 2.7646 4.7192 1.6897 H 0 0 0 0 0 0 0.6638 3.6134 1.6983 H 0 0 0 0 0 0 0.9437 -1.3888 -1.4653 H 0 0 0 0 0 0 4.4566 1.6375 -0.7643 H 0 0 0 0 0 0 -1.9304 -0.3179 -1.0958 H 0 0 0 0 0 0 -1.2045 -1.7072 -0.3270 H 0 0 0 0 0 0 -2.1580 2.1714 3.2855 H 0 0 0 0 0 0 -3.6111 2.7516 2.5250 H 0 0 0 0 0 0 -3.6693 3.1458 4.9814 H 0 0 0 0 0 0 -3.5527 1.4225 5.2592 H 0 0 0 0 0 0 -5.8287 2.9019 3.8584 H 0 0 0 0 0 0 -5.9072 2.0515 5.3846 H 0 0 0 0 0 0 -4.7393 -1.6553 1.5194 H 0 0 0 0 0 0 -7.0036 -2.4628 1.8295 H 0 0 0 0 0 0 -7.8492 0.8384 4.4686 H 0 0 0 0 0 0 -10.4445 -2.5596 3.0234 H 0 0 0 0 0 0 -9.3616 -2.2829 1.6644 H 0 0 0 0 0 0 -8.8440 -3.2903 3.0383 H 0 0 0 0 0 0 -2.5654 -0.6849 4.0937 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 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 30 1 0 0 0 14 15 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 17 29 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 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 M END > ZINC03452678 > 17_R_29_15_22_18 > 12.7383 > 0.000153773 > 1 > 17_R_29_15_22_18 > 17_R_29_15_22_18 > ZINC03452678-1205 $$$$ ZINC03453961 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 2.5413 5.5389 -1.0787 C 0 0 0 0 0 0 2.4478 4.0224 -0.8157 C 0 0 0 0 0 0 1.1983 3.5390 -0.0294 C 0 0 1 0 0 0 1.1374 4.0981 1.3973 C 0 0 0 0 0 0 2.0150 3.9464 2.2498 O 0 0 0 0 0 0 0.0007 4.7820 1.5419 N 0 0 0 0 0 0 -0.6880 4.8283 0.3957 C 0 0 0 0 0 0 -1.7588 5.3987 0.2093 O 0 0 0 0 0 0 -0.0107 4.1624 -0.5404 N 0 0 0 0 0 0 -0.3548 5.5442 2.7429 C 0 0 0 0 0 0 0.2064 6.9710 2.6766 C 0 0 0 0 0 0 0.8776 7.3364 1.7078 O 0 0 0 0 0 0 -0.1052 7.8489 3.8367 C 0 0 0 0 0 0 -0.7960 7.5201 5.0362 C 0 0 0 0 0 0 -0.8395 8.6269 5.8311 C 0 0 0 0 0 0 -0.1873 9.6546 5.1590 N 0 0 0 0 0 0 0.2535 9.1746 3.9233 C 0 0 0 0 0 0 0.9833 10.0439 2.9361 C 0 0 0 0 0 0 -0.0017 11.0054 5.6847 C 0 0 0 0 0 0 -1.1623 11.9502 5.3187 C 0 0 1 0 0 0 -2.1158 11.4937 5.5913 H 0 0 0 0 0 0 -1.0596 13.3369 5.9509 C 0 0 0 0 0 0 -1.8710 14.2224 5.0142 C 0 0 0 0 0 0 -2.0754 13.3610 3.7651 C 0 0 0 0 0 0 -1.1890 12.2658 3.9353 O 0 0 0 0 0 0 -1.4476 8.7966 7.1864 C 0 0 0 0 0 0 1.1132 2.0014 0.0035 C 0 0 0 0 0 0 0.0019 1.3038 -0.5342 C 0 0 0 0 0 0 -0.0473 -0.1034 -0.5024 C 0 0 0 0 0 0 1.0124 -0.8354 0.0627 C 0 0 0 0 0 0 2.1234 -0.1578 0.5960 C 0 0 0 0 0 0 2.1731 1.2488 0.5638 C 0 0 0 0 0 0 2.5631 6.1089 -0.1489 H 0 0 0 0 0 0 3.4545 5.7777 -1.6240 H 0 0 0 0 0 0 1.7043 5.9037 -1.6743 H 0 0 0 0 0 0 3.3510 3.7081 -0.2908 H 0 0 0 0 0 0 2.4753 3.5092 -1.7775 H 0 0 0 0 0 0 -0.3167 4.0858 -1.4952 H 0 0 0 0 0 0 -1.4389 5.5942 2.8524 H 0 0 0 0 0 0 0.0331 5.0507 3.6348 H 0 0 0 0 0 0 -1.2180 6.5602 5.2957 H 0 0 0 0 0 0 0.5591 9.9294 1.9386 H 0 0 0 0 0 0 0.9297 11.1046 3.1685 H 0 0 0 0 0 0 2.0352 9.7640 2.8833 H 0 0 0 0 0 0 0.0921 10.9451 6.7682 H 0 0 0 0 0 0 0.9517 11.4042 5.3411 H 0 0 0 0 0 0 -1.4247 13.3561 6.9780 H 0 0 0 0 0 0 -0.0208 13.6697 5.9563 H 0 0 0 0 0 0 -1.3285 15.1394 4.7815 H 0 0 0 0 0 0 -2.8310 14.5015 5.4497 H 0 0 0 0 0 0 -1.8636 13.9002 2.8413 H 0 0 0 0 0 0 -3.1002 12.9896 3.7152 H 0 0 0 0 0 0 -2.1439 9.6345 7.2050 H 0 0 0 0 0 0 -2.0007 7.9031 7.4763 H 0 0 0 0 0 0 -0.6791 8.9679 7.9402 H 0 0 0 0 0 0 -0.8308 1.8286 -0.9778 H 0 0 0 0 0 0 -0.9011 -0.6230 -0.9132 H 0 0 0 0 0 0 0.9733 -1.9150 0.0878 H 0 0 0 0 0 0 2.9387 -0.7163 1.0331 H 0 0 0 0 0 0 3.0333 1.7497 0.9859 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 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 26 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 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 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC03453961 > 3_R_9_4_27_2 > 20_R_25_19_22_21 > 10.9547 > 7.0766e-05 > 1 > 3_R_9_4_27_2 > 20_R_25_19_22_21 > 3_R_9_4_27_2 > 20_R_25_19_22_21 > ZINC03453961-1206 $$$$ ZINC03454954 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.7062 -4.6177 4.0355 C 0 0 0 0 0 0 -7.3100 -4.2813 3.5430 C 0 0 0 0 0 0 -6.8619 -4.8120 2.3186 C 0 0 0 0 0 0 -5.5721 -4.5235 1.8241 C 0 0 0 0 0 0 -4.7022 -3.6768 2.5705 C 0 0 0 0 0 0 -5.1626 -3.1591 3.8071 C 0 0 0 0 0 0 -6.4529 -3.4491 4.2941 C 0 0 0 0 0 0 -6.8985 -2.8662 5.6236 C 0 0 0 0 0 0 -3.3091 -3.3480 2.1217 C 0 0 0 0 0 0 -2.6333 -4.0698 1.3867 O 0 0 0 0 0 0 -2.7218 -2.0278 2.6286 C 0 0 0 0 0 0 -1.3055 -1.4528 1.6422 S 0 0 0 0 0 0 -0.8348 0.0489 2.5735 C 0 0 0 0 0 0 -1.4684 0.4271 3.6444 N 0 0 0 0 0 0 -1.0843 1.5998 4.2997 C 0 0 0 0 0 0 -1.7735 1.9968 5.4639 C 0 0 0 0 0 0 -1.4075 3.1783 6.1378 C 0 0 0 0 0 0 -0.3499 3.9700 5.6504 C 0 0 0 0 0 0 0.3419 3.5783 4.4878 C 0 0 0 0 0 0 -0.0251 2.3934 3.8130 C 0 0 0 0 0 0 0.6909 1.9426 2.5746 C 0 0 0 0 0 0 1.6146 2.6230 2.1188 O 0 0 0 0 0 0 0.2699 0.7702 2.0240 N 0 0 0 0 0 0 0.9895 0.2642 0.8289 C 0 0 0 0 0 0 0.3460 0.7475 -0.4873 C 0 0 0 0 0 0 1.0889 0.2351 -1.7266 C 0 0 0 0 0 0 0.4210 0.6923 -2.8827 O 0 0 0 0 0 0 -5.1796 -5.1315 0.4842 C 0 0 0 0 0 0 -9.2984 -3.7103 4.1540 H 0 0 0 0 0 0 -9.2303 -5.2688 3.3354 H 0 0 0 0 0 0 -8.6589 -5.1307 4.9961 H 0 0 0 0 0 0 -7.5199 -5.4517 1.7479 H 0 0 0 0 0 0 -4.5235 -2.5349 4.4135 H 0 0 0 0 0 0 -7.7848 -2.2456 5.4900 H 0 0 0 0 0 0 -7.1364 -3.6633 6.3283 H 0 0 0 0 0 0 -6.1220 -2.2460 6.0716 H 0 0 0 0 0 0 -2.3992 -2.1622 3.6606 H 0 0 0 0 0 0 -3.4946 -1.2593 2.6172 H 0 0 0 0 0 0 -2.5874 1.3963 5.8437 H 0 0 0 0 0 0 -1.9395 3.4778 7.0290 H 0 0 0 0 0 0 -0.0690 4.8770 6.1663 H 0 0 0 0 0 0 1.1539 4.1862 4.1134 H 0 0 0 0 0 0 1.0966 -0.8196 0.8383 H 0 0 0 0 0 0 2.0293 0.5969 0.8430 H 0 0 0 0 0 0 -0.6949 0.4265 -0.5382 H 0 0 0 0 0 0 0.3293 1.8386 -0.5064 H 0 0 0 0 0 0 2.1189 0.5952 -1.7339 H 0 0 0 0 0 0 1.1198 -0.8555 -1.7347 H 0 0 0 0 0 0 0.8929 0.4004 -3.6492 H 0 0 0 0 0 0 -4.4026 -5.8846 0.6201 H 0 0 0 0 0 0 -6.0270 -5.6156 -0.0016 H 0 0 0 0 0 0 -4.8071 -4.3667 -0.1978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 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 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 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 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03454954 > 23.8316 > 7.727e-05 > 1 > ZINC03454954-1207 $$$$ ZINC03456102 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7544 3.4674 7.3722 C 0 0 0 0 0 0 -4.5873 3.7292 8.4786 C 0 0 0 0 0 0 -4.7790 5.0568 8.9353 C 0 0 0 0 0 0 -4.1163 6.1050 8.2680 C 0 0 0 0 0 0 -3.2823 5.8451 7.1634 C 0 0 0 0 0 0 -3.1051 4.5261 6.6957 C 0 0 0 0 0 0 -2.2033 4.2642 5.5234 C 0 0 0 0 0 0 -1.2201 4.9731 5.3175 O 0 0 0 0 0 0 -2.6225 3.2836 4.7063 N 0 0 0 0 0 0 -2.0019 2.7757 3.5345 C 0 0 0 0 0 0 -2.8231 2.1120 2.5960 C 0 0 0 0 0 0 -2.2676 1.5716 1.4191 C 0 0 0 0 0 0 -0.8847 1.6864 1.1823 C 0 0 0 0 0 0 -0.0516 2.3228 2.1210 C 0 0 0 0 0 0 -0.6078 2.8669 3.2956 C 0 0 0 0 0 0 -0.1788 1.0060 -0.3194 S 0 0 0 0 0 0 -1.1035 -0.0047 -0.8536 O 0 0 0 0 0 0 1.2350 0.6893 -0.0714 O 0 0 0 0 0 0 -0.2139 2.3469 -1.4059 N 0 0 0 0 0 0 -1.4743 2.8103 -1.9908 C 0 0 0 0 0 0 -1.3603 4.3366 -2.0159 C 0 0 0 0 0 0 0.1436 4.5858 -2.0979 C 0 0 0 0 0 0 0.7409 3.4483 -1.2681 C 0 0 0 0 0 0 -5.5750 5.4051 10.0038 O 0 0 0 0 0 0 -6.2260 4.3701 10.7284 C 0 0 0 0 0 0 -7.0232 4.9948 11.8826 C 0 0 1 0 0 0 -7.5427 5.8943 11.5462 H 0 0 0 0 0 0 -8.0173 4.0382 12.5382 C 0 0 0 0 0 0 -8.1830 4.5995 13.9436 C 0 0 0 0 0 0 -7.0021 5.5609 14.1026 C 0 0 0 0 0 0 -6.1751 5.3097 12.9759 O 0 0 0 0 0 0 -3.6078 2.4430 7.0619 H 0 0 0 0 0 0 -5.0623 2.8920 8.9662 H 0 0 0 0 0 0 -4.2458 7.1202 8.6140 H 0 0 0 0 0 0 -2.7751 6.6641 6.6722 H 0 0 0 0 0 0 -3.5253 2.9050 4.9407 H 0 0 0 0 0 0 -3.8863 2.0173 2.7639 H 0 0 0 0 0 0 -2.8913 1.0663 0.6960 H 0 0 0 0 0 0 1.0108 2.3869 1.9350 H 0 0 0 0 0 0 0.0544 3.3428 4.0047 H 0 0 0 0 0 0 -1.5649 2.3980 -2.9967 H 0 0 0 0 0 0 -2.3327 2.4705 -1.4104 H 0 0 0 0 0 0 -1.7529 4.7515 -1.0864 H 0 0 0 0 0 0 -1.9103 4.7869 -2.8429 H 0 0 0 0 0 0 0.4326 5.5721 -1.7333 H 0 0 0 0 0 0 0.4770 4.4996 -3.1331 H 0 0 0 0 0 0 0.8175 3.7368 -0.2196 H 0 0 0 0 0 0 1.7317 3.1450 -1.6102 H 0 0 0 0 0 0 -6.9111 3.8470 10.0596 H 0 0 0 0 0 0 -5.5089 3.6455 11.1174 H 0 0 0 0 0 0 -8.9582 3.9718 11.9914 H 0 0 0 0 0 0 -7.5888 3.0366 12.5949 H 0 0 0 0 0 0 -8.1561 3.8030 14.6880 H 0 0 0 0 0 0 -9.1277 5.1327 14.0556 H 0 0 0 0 0 0 -6.4555 5.4061 15.0333 H 0 0 0 0 0 0 -7.3421 6.5974 14.0760 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 24 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 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 16 17 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 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03456102 > 26_R_31_25_28_27 > 32.3609 > 0.000129613 > 1 > 26_R_31_25_28_27 > 26_R_31_25_28_27 > ZINC03456102-1208 $$$$ ZINC03458080 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.9989 -1.6992 0.4218 C 0 0 0 0 0 0 7.3635 -2.0445 0.3543 C 0 0 0 0 0 0 7.7684 -3.3571 0.6635 C 0 0 0 0 0 0 6.8181 -4.3260 1.0360 C 0 0 0 0 0 0 5.4533 -3.9809 1.1013 C 0 0 0 0 0 0 5.0332 -2.6645 0.7847 C 0 0 0 0 0 0 3.6788 -2.2410 0.8483 N 0 0 0 0 0 0 2.5569 -2.9795 0.8100 C 0 0 0 0 0 0 2.5195 -4.1904 0.6023 O 0 0 0 0 0 0 1.2878 -2.1873 0.9302 C 0 0 0 0 0 0 1.1982 -1.0765 1.8022 C 0 0 0 0 0 0 -0.0043 -0.3501 1.9065 C 0 0 0 0 0 0 -1.1298 -0.7266 1.1504 C 0 0 0 0 0 0 -1.0590 -1.8634 0.3038 C 0 0 0 0 0 0 0.1480 -2.5793 0.1952 C 0 0 0 0 0 0 -2.1487 -2.2808 -0.4252 O 0 0 0 0 0 0 -3.3898 -1.7400 0.0134 C 0 0 0 0 0 0 -3.2390 -0.2267 0.2334 C 0 0 0 0 0 0 -2.2849 0.0130 1.2624 O 0 0 0 0 0 0 9.5005 -3.8059 0.5667 S 0 0 0 0 0 0 10.2747 -2.5559 0.6286 O 0 0 0 0 0 0 9.7281 -4.8529 1.5751 O 0 0 0 0 0 0 9.5969 -4.4579 -0.9695 N 0 0 0 0 0 0 10.6988 -4.9608 -1.4215 C 0 0 0 0 0 0 12.0018 -5.0161 -0.5838 C 0 0 0 0 0 0 13.3244 -5.5094 -1.2129 C 0 0 0 0 0 0 13.2221 -6.8646 -1.9264 C 0 0 0 0 0 0 12.7680 -6.7321 -3.3862 C 0 0 0 0 0 0 11.8239 -5.5474 -3.6339 C 0 0 0 0 0 0 10.7135 -5.5119 -2.6981 N 0 0 0 0 0 0 5.7041 -0.6875 0.1828 H 0 0 0 0 0 0 8.1038 -1.3113 0.0683 H 0 0 0 0 0 0 7.1439 -5.3288 1.2723 H 0 0 0 0 0 0 4.7479 -4.7416 1.4028 H 0 0 0 0 0 0 3.5195 -1.2475 0.8802 H 0 0 0 0 0 0 2.0421 -0.7783 2.4074 H 0 0 0 0 0 0 -0.0684 0.5012 2.5684 H 0 0 0 0 0 0 0.1960 -3.4427 -0.4536 H 0 0 0 0 0 0 -4.1493 -1.9410 -0.7423 H 0 0 0 0 0 0 -3.7071 -2.2365 0.9316 H 0 0 0 0 0 0 -2.9247 0.2693 -0.6861 H 0 0 0 0 0 0 -4.1927 0.2116 0.5274 H 0 0 0 0 0 0 12.2005 -4.0242 -0.1784 H 0 0 0 0 0 0 11.8039 -5.6535 0.2786 H 0 0 0 0 0 0 13.7505 -4.7516 -1.8704 H 0 0 0 0 0 0 14.0466 -5.6077 -0.4016 H 0 0 0 0 0 0 14.1880 -7.3708 -1.9038 H 0 0 0 0 0 0 12.5358 -7.5113 -1.3776 H 0 0 0 0 0 0 13.6429 -6.6105 -4.0263 H 0 0 0 0 0 0 12.2955 -7.6638 -3.7001 H 0 0 0 0 0 0 12.3634 -4.6004 -3.5877 H 0 0 0 0 0 0 11.4246 -5.6088 -4.6469 H 0 0 0 0 0 0 9.8223 -5.5797 -3.1660 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 20 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 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03458080 > 31.4924 > 8.20468e-05 > 1 > ZINC03458080-1209 $$$$ ZINC03458389 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 11.1689 -8.7890 3.6752 C 0 0 0 0 0 0 9.9217 -8.0693 4.0632 C 0 0 0 0 0 0 9.4582 -7.8060 5.3271 C 0 0 0 0 0 0 8.2229 -7.0926 5.3334 C 0 0 0 0 0 0 7.7527 -6.8138 4.0767 C 0 0 0 0 0 0 8.8355 -7.4398 2.8507 S 0 0 0 0 0 0 6.5217 -6.1058 3.6632 C 0 0 0 0 0 0 5.7060 -5.7323 4.5030 O 0 0 0 0 0 0 6.3442 -5.8779 2.3607 N 0 0 0 0 0 0 5.1929 -5.1852 1.8077 C 0 0 0 0 0 0 5.3597 -5.0404 0.2976 C 0 0 0 0 0 0 6.3378 -5.5010 -0.2944 O 0 0 0 0 0 0 4.3418 -4.3736 -0.2696 O 0 0 0 0 0 0 4.3175 -4.1459 -1.6832 C 0 0 1 0 0 0 5.3263 -3.9780 -2.0668 H 0 0 0 0 0 0 3.6963 -5.3608 -2.3984 C 0 0 0 0 0 0 3.5302 -2.8587 -1.9873 C 0 0 0 0 0 0 3.2749 -2.5718 -3.1550 O 0 0 0 0 0 0 3.1572 -2.1203 -0.9265 N 0 0 0 0 0 0 2.4338 -0.8974 -0.8691 C 0 0 0 0 0 0 2.2561 -0.0348 -1.9779 C 0 0 0 0 0 0 1.5340 1.1656 -1.8359 C 0 0 0 0 0 0 0.9850 1.5243 -0.5916 C 0 0 0 0 0 0 1.1867 0.6823 0.5318 C 0 0 0 0 0 0 1.8996 -0.5226 0.3826 C 0 0 0 0 0 0 0.6915 1.0132 1.7728 O 0 0 0 0 0 0 0.3035 2.3764 1.9068 C 0 0 0 0 0 0 -0.5272 2.7971 0.6844 C 0 0 0 0 0 0 0.2713 2.6962 -0.4894 O 0 0 0 0 0 0 11.8134 -8.1485 3.0727 H 0 0 0 0 0 0 11.7338 -9.1030 4.5533 H 0 0 0 0 0 0 10.9356 -9.6788 3.0900 H 0 0 0 0 0 0 9.9553 -8.0972 6.2413 H 0 0 0 0 0 0 7.7175 -6.8062 6.2444 H 0 0 0 0 0 0 7.0397 -6.1883 1.6953 H 0 0 0 0 0 0 5.0978 -4.2002 2.2656 H 0 0 0 0 0 0 4.2836 -5.7458 2.0266 H 0 0 0 0 0 0 2.6787 -5.5465 -2.0539 H 0 0 0 0 0 0 3.6572 -5.2043 -3.4773 H 0 0 0 0 0 0 4.2812 -6.2639 -2.2245 H 0 0 0 0 0 0 3.3911 -2.5464 -0.0428 H 0 0 0 0 0 0 2.6653 -0.2674 -2.9493 H 0 0 0 0 0 0 1.3946 1.8128 -2.6890 H 0 0 0 0 0 0 2.0317 -1.1539 1.2485 H 0 0 0 0 0 0 -0.2803 2.4892 2.8204 H 0 0 0 0 0 0 1.1890 3.0054 2.0089 H 0 0 0 0 0 0 -1.4149 2.1709 0.5840 H 0 0 0 0 0 0 -0.8682 3.8268 0.7921 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 34 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 35 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 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 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03458389 > 14_S_13_17_16_15 > -18.3157 > 8.6387e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03458389-1210 $$$$ ZINC03458995 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.2693 -0.1787 -0.7850 C 0 0 0 0 0 0 -2.2163 0.9326 -0.6168 C 0 0 1 0 0 0 -2.1619 1.5023 -1.5451 H 0 0 0 0 0 0 -2.6678 1.9578 0.4360 C 0 0 0 0 0 0 -3.7774 2.4748 0.3288 O 0 0 0 0 0 0 -1.8029 2.2203 1.4317 N 0 0 0 0 0 0 -1.9191 3.1024 2.5399 C 0 0 0 0 0 0 -0.9897 2.9464 3.5874 C 0 0 0 0 0 0 -1.0287 3.7902 4.7136 C 0 0 0 0 0 0 -1.9952 4.8173 4.8207 C 0 0 0 0 0 0 -2.9191 4.9743 3.7612 C 0 0 0 0 0 0 -2.8824 4.1329 2.6329 C 0 0 0 0 0 0 -2.0330 5.6307 5.9086 N 0 0 0 0 0 0 -3.1774 6.4852 6.2175 C 0 0 0 0 0 0 -0.9361 5.7248 6.8690 C 0 0 0 0 0 0 -0.5597 0.2218 -0.2880 S 0 0 0 0 0 0 -0.0873 -0.2352 -1.9212 C 0 0 0 0 0 0 -0.7197 -0.0274 -3.0767 N 0 0 0 0 0 0 0.0849 -0.5826 -4.0445 N 0 0 0 0 0 0 1.1467 -1.0837 -3.4029 C 0 0 0 0 0 0 1.0912 -0.8905 -2.0573 O 0 0 0 0 0 0 2.3024 -1.7811 -3.9674 C 0 0 0 0 0 0 3.3436 -2.2538 -3.1380 C 0 0 0 0 0 0 4.4527 -2.9244 -3.6918 C 0 0 0 0 0 0 4.5391 -3.1341 -5.0904 C 0 0 0 0 0 0 3.4980 -2.6607 -5.9126 C 0 0 0 0 0 0 2.3893 -1.9905 -5.3601 C 0 0 0 0 0 0 5.5834 -3.7777 -5.7163 O 0 0 0 0 0 0 6.6479 -4.2670 -4.9138 C 0 0 0 0 0 0 -3.3598 -0.7783 0.1211 H 0 0 0 0 0 0 -4.2539 0.2372 -1.0044 H 0 0 0 0 0 0 -3.0164 -0.8486 -1.6064 H 0 0 0 0 0 0 -0.9642 1.6595 1.3915 H 0 0 0 0 0 0 -0.2388 2.1716 3.5436 H 0 0 0 0 0 0 -0.3070 3.6244 5.4980 H 0 0 0 0 0 0 -3.6670 5.7514 3.7861 H 0 0 0 0 0 0 -3.6028 4.3079 1.8488 H 0 0 0 0 0 0 -4.1146 5.9473 6.0673 H 0 0 0 0 0 0 -3.1684 6.8241 7.2541 H 0 0 0 0 0 0 -3.1796 7.3667 5.5751 H 0 0 0 0 0 0 -0.9357 4.8598 7.5333 H 0 0 0 0 0 0 0.0258 5.7671 6.3563 H 0 0 0 0 0 0 -1.0072 6.6221 7.4852 H 0 0 0 0 0 0 3.2987 -2.1052 -2.0689 H 0 0 0 0 0 0 5.2247 -3.2685 -3.0209 H 0 0 0 0 0 0 3.5528 -2.8147 -6.9806 H 0 0 0 0 0 0 1.6024 -1.6360 -6.0111 H 0 0 0 0 0 0 7.1482 -3.4586 -4.3790 H 0 0 0 0 0 0 6.2980 -5.0127 -4.1988 H 0 0 0 0 0 0 7.3889 -4.7466 -5.5532 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 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 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 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03458995 > 2_S_16_4_1_3 > -5.34825 > 0.000144359 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03458995-1211 $$$$ ZINC03459922 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.5732 -10.5116 -3.1674 C 0 0 0 0 0 0 5.1751 -10.2374 -2.5973 C 0 0 0 0 0 0 5.2186 -9.8554 -1.1814 N 0 0 0 0 0 0 5.8737 -8.7415 -0.7628 C 0 0 0 0 0 0 6.6015 -8.7400 0.4486 C 0 0 0 0 0 0 7.2872 -7.5893 0.8818 C 0 0 0 0 0 0 7.2568 -6.4056 0.1084 C 0 0 0 0 0 0 6.5424 -6.4064 -1.1068 C 0 0 0 0 0 0 5.8593 -7.5596 -1.5370 C 0 0 0 0 0 0 7.9290 -5.2047 0.4633 N 0 0 0 0 0 0 8.5104 -4.8400 1.6209 C 0 0 0 0 0 0 8.5386 -5.5299 2.6367 O 0 0 0 0 0 0 9.1493 -3.4490 1.6495 C 0 0 0 0 0 0 9.3284 -2.9667 0.3200 O 0 0 0 0 0 0 9.8206 -1.7325 0.1249 C 0 0 0 0 0 0 10.1074 -0.9643 1.0426 O 0 0 0 0 0 0 9.9661 -1.3895 -1.3179 C 0 0 0 0 0 0 9.7217 -2.3351 -2.3439 C 0 0 0 0 0 0 9.8630 -1.9723 -3.6976 C 0 0 0 0 0 0 10.2479 -0.6651 -4.0468 C 0 0 0 0 0 0 10.5205 0.2818 -3.0262 C 0 0 0 0 0 0 10.3672 -0.0824 -1.6753 C 0 0 0 0 0 0 10.9260 1.5616 -3.3281 O 0 0 0 0 0 0 11.3920 1.7309 -4.6621 C 0 0 0 0 0 0 10.4101 1.0619 -5.6366 C 0 0 0 0 0 0 10.3616 -0.3371 -5.3784 O 0 0 0 0 0 0 4.5257 -10.7422 -0.2376 C 0 0 0 0 0 0 3.0205 -10.8429 -0.5342 C 0 0 0 0 0 0 5.2019 -12.1186 -0.1483 C 0 0 0 0 0 0 6.5103 -10.8286 -4.2083 H 0 0 0 0 0 0 7.2059 -9.6248 -3.1309 H 0 0 0 0 0 0 7.0742 -11.3028 -2.6092 H 0 0 0 0 0 0 4.5759 -11.1364 -2.7351 H 0 0 0 0 0 0 4.6723 -9.4648 -3.1787 H 0 0 0 0 0 0 6.6619 -9.6316 1.0537 H 0 0 0 0 0 0 7.8372 -7.6503 1.8080 H 0 0 0 0 0 0 6.5030 -5.5204 -1.7227 H 0 0 0 0 0 0 5.3120 -7.5178 -2.4654 H 0 0 0 0 0 0 7.9738 -4.4912 -0.2477 H 0 0 0 0 0 0 10.1097 -3.5068 2.1652 H 0 0 0 0 0 0 8.5023 -2.7812 2.2213 H 0 0 0 0 0 0 9.4277 -3.3476 -2.1102 H 0 0 0 0 0 0 9.6706 -2.6962 -4.4758 H 0 0 0 0 0 0 10.5687 0.6534 -0.9094 H 0 0 0 0 0 0 11.4729 2.7968 -4.8752 H 0 0 0 0 0 0 12.3908 1.3038 -4.7630 H 0 0 0 0 0 0 9.4123 1.4919 -5.5378 H 0 0 0 0 0 0 10.7297 1.2199 -6.6667 H 0 0 0 0 0 0 4.5849 -10.2968 0.7561 H 0 0 0 0 0 0 2.5672 -9.8524 -0.5834 H 0 0 0 0 0 0 2.8090 -11.3545 -1.4722 H 0 0 0 0 0 0 2.5092 -11.3946 0.2549 H 0 0 0 0 0 0 6.2577 -12.0193 0.1050 H 0 0 0 0 0 0 4.7363 -12.7315 0.6237 H 0 0 0 0 0 0 5.1367 -12.6684 -1.0868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03459922 > -11.3163 > 4.82284e-05 > 1 > ZINC03459922-1212 $$$$ ZINC03460110 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 6.2040 -8.7830 -0.7259 C 0 0 0 0 0 0 4.9641 -9.1742 -0.1957 C 0 0 0 0 0 0 4.1548 -8.2353 0.4679 C 0 0 0 0 0 0 4.5789 -6.8925 0.6274 C 0 0 0 0 0 0 5.8422 -6.4949 0.0940 C 0 0 0 0 0 0 6.6346 -7.4514 -0.5870 C 0 0 0 0 0 0 6.3476 -5.0774 0.2059 C 0 0 0 0 0 0 5.5784 -4.1176 0.1444 O 0 0 0 0 0 0 7.6605 -4.9518 0.4390 N 0 0 0 0 0 0 8.3547 -3.7172 0.6124 C 0 0 0 0 0 0 9.7787 -3.6298 0.1051 C 0 0 0 0 0 0 9.5149 -3.6886 1.5849 C 0 0 0 0 0 0 3.7488 -5.9268 1.2702 N 0 0 0 0 0 0 2.7864 -6.0858 2.1957 C 0 0 0 0 0 0 2.4508 -7.1712 2.6654 O 0 0 0 0 0 0 2.1049 -4.8131 2.7059 C 0 0 0 0 0 0 2.4386 -3.7028 1.8771 O 0 0 0 0 0 0 1.9905 -2.4791 2.2038 C 0 0 0 0 0 0 1.3087 -2.2539 3.2043 O 0 0 0 0 0 0 2.4072 -1.4244 1.2371 C 0 0 0 0 0 0 3.1487 -1.7258 0.0693 C 0 0 0 0 0 0 3.5262 -0.7031 -0.8223 C 0 0 0 0 0 0 3.1651 0.6320 -0.5662 C 0 0 0 0 0 0 2.4382 0.9478 0.6107 C 0 0 0 0 0 0 2.0553 -0.0797 1.4932 C 0 0 0 0 0 0 2.0885 2.2451 0.9088 O 0 0 0 0 0 0 2.8041 3.2304 0.1725 C 0 0 0 0 0 0 2.8360 2.8382 -1.3128 C 0 0 0 0 0 0 3.5343 1.6074 -1.4643 O 0 0 0 0 0 0 6.8184 -9.5026 -1.2484 H 0 0 0 0 0 0 4.6233 -10.1935 -0.3066 H 0 0 0 0 0 0 3.1970 -8.5680 0.8398 H 0 0 0 0 0 0 7.5801 -7.1685 -1.0267 H 0 0 0 0 0 0 8.1877 -5.8056 0.5275 H 0 0 0 0 0 0 7.7656 -2.8023 0.5434 H 0 0 0 0 0 0 10.2139 -4.5103 -0.3639 H 0 0 0 0 0 0 10.1045 -2.6769 -0.3087 H 0 0 0 0 0 0 9.6645 -2.7751 2.1579 H 0 0 0 0 0 0 9.7729 -4.6085 2.1065 H 0 0 0 0 0 0 3.9569 -4.9591 1.0439 H 0 0 0 0 0 0 2.4261 -4.6385 3.7344 H 0 0 0 0 0 0 1.0244 -4.9678 2.7153 H 0 0 0 0 0 0 3.4356 -2.7409 -0.1618 H 0 0 0 0 0 0 4.0892 -0.9452 -1.7116 H 0 0 0 0 0 0 1.4935 0.1754 2.3807 H 0 0 0 0 0 0 2.3111 4.1941 0.3010 H 0 0 0 0 0 0 3.8154 3.3284 0.5699 H 0 0 0 0 0 0 1.8247 2.7421 -1.7106 H 0 0 0 0 0 0 3.3424 3.6057 -1.8982 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 13 1 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 34 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03460110 > 19.8822 > 0.000151906 > 1 > ZINC03460110-1213 $$$$ ZINC03461576 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2486 -10.6131 -9.1075 C 0 0 0 0 0 0 -0.2592 -10.3645 -7.6330 C 0 0 0 0 0 0 -0.2119 -9.1822 -6.9560 C 0 0 0 0 0 0 -0.2422 -9.4569 -5.5600 C 0 0 0 0 0 0 -0.3202 -10.8233 -5.4149 C 0 0 0 0 0 0 -0.3186 -11.3870 -6.6929 N 0 0 0 0 0 0 -0.3647 -12.8118 -7.0155 C 0 0 0 0 0 0 -1.8028 -13.3338 -7.1981 C 0 0 1 0 0 0 -2.3393 -12.7084 -7.9142 H 0 0 0 0 0 0 -1.8840 -14.7956 -7.6338 C 0 0 0 0 0 0 -3.2582 -15.2410 -7.1511 C 0 0 0 0 0 0 -3.7002 -14.1295 -6.1955 C 0 0 0 0 0 0 -2.5308 -13.3545 -5.9802 O 0 0 0 0 0 0 -0.3973 -11.6610 -4.1677 C 0 0 0 0 0 0 -0.1950 -8.4951 -4.4247 C 0 0 0 0 0 0 -0.1366 -8.8418 -3.2422 O 0 0 0 0 0 0 -0.2124 -7.0141 -4.8082 C 0 0 0 0 0 0 -0.2045 -6.2002 -3.6451 O 0 0 0 0 0 0 -0.1818 -4.8721 -3.7810 C 0 0 0 0 0 0 -0.1593 -4.3074 -4.8756 O 0 0 0 0 0 0 -0.1823 -4.1552 -2.4738 C 0 0 0 0 0 0 -0.1640 -4.8530 -1.2424 C 0 0 0 0 0 0 -0.1541 -4.1468 -0.0253 C 0 0 0 0 0 0 -0.1678 -2.7402 -0.0250 C 0 0 0 0 0 0 -0.2019 -2.0257 -1.2405 C 0 0 0 0 0 0 -0.1979 -2.7416 -2.4620 C 0 0 0 0 0 0 -0.1941 -0.6064 -1.1617 N 0 0 0 0 0 0 -0.5960 0.2948 -2.0741 C 0 0 0 0 0 0 -1.0817 0.0205 -3.1675 O 0 0 0 0 0 0 -0.4436 1.7560 -1.6742 C 0 0 0 0 0 0 -1.0983 -11.2238 -9.4117 H 0 0 0 0 0 0 -0.3053 -9.6741 -9.6585 H 0 0 0 0 0 0 0.6677 -11.1190 -9.4118 H 0 0 0 0 0 0 -0.1554 -8.2109 -7.4261 H 0 0 0 0 0 0 0.2034 -12.9785 -7.9298 H 0 0 0 0 0 0 0.1626 -13.3776 -6.2486 H 0 0 0 0 0 0 -1.7492 -14.9197 -8.7086 H 0 0 0 0 0 0 -1.1144 -15.3804 -7.1281 H 0 0 0 0 0 0 -3.1966 -16.2033 -6.6417 H 0 0 0 0 0 0 -3.9647 -15.3424 -7.9757 H 0 0 0 0 0 0 -4.0973 -14.5143 -5.2557 H 0 0 0 0 0 0 -4.4657 -13.5043 -6.6579 H 0 0 0 0 0 0 -1.1246 -11.2459 -3.4702 H 0 0 0 0 0 0 -0.7082 -12.6863 -4.3531 H 0 0 0 0 0 0 0.5682 -11.6880 -3.6630 H 0 0 0 0 0 0 -1.1037 -6.8083 -5.4022 H 0 0 0 0 0 0 0.6611 -6.7967 -5.4241 H 0 0 0 0 0 0 -0.1526 -5.9343 -1.2169 H 0 0 0 0 0 0 -0.1362 -4.6878 0.9098 H 0 0 0 0 0 0 -0.1610 -2.2176 0.9202 H 0 0 0 0 0 0 -0.1997 -2.2167 -3.4068 H 0 0 0 0 0 0 0.1066 -0.2228 -0.2811 H 0 0 0 0 0 0 -1.0585 1.9809 -0.8030 H 0 0 0 0 0 0 0.5968 1.9848 -1.4437 H 0 0 0 0 0 0 -0.7606 2.4063 -2.4901 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03461576 > 8_R_13_7_10_9 > 20.6022 > 0.000112773 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03461576-1214 $$$$ ZINC03461854 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.0466 16.7635 2.1674 C 0 0 0 0 0 0 -0.7621 16.2603 0.7458 C 0 0 1 0 0 0 -0.8236 17.1197 0.0753 H 0 0 0 0 0 0 0.6494 15.6672 0.6326 C 0 0 0 0 0 0 0.8965 15.2110 -0.8083 C 0 0 0 0 0 0 -0.1607 14.1929 -1.2626 C 0 0 0 0 0 0 -1.5278 14.7080 -1.0558 N 0 0 2 0 0 0 -1.8192 15.2350 0.2919 C 0 0 0 0 0 0 -2.8199 13.9635 -1.9354 S 0 0 0 0 0 0 -2.3327 13.7030 -3.2981 O 0 0 0 0 0 0 -4.0301 14.7665 -1.7077 O 0 0 0 0 0 0 -3.0118 12.3944 -1.0908 C 0 0 0 0 0 0 -3.8370 12.3101 0.0456 C 0 0 0 0 0 0 -3.9775 11.0806 0.7194 C 0 0 0 0 0 0 -3.2895 9.9304 0.2579 C 0 0 0 0 0 0 -2.4802 10.0254 -0.8962 C 0 0 0 0 0 0 -2.3366 11.2555 -1.5683 C 0 0 0 0 0 0 -3.3960 8.6558 0.8746 N 0 0 0 0 0 0 -3.7811 8.3325 2.1217 C 0 0 0 0 0 0 -4.1050 9.1500 2.9817 O 0 0 0 0 0 0 -3.7671 6.8337 2.4567 C 0 0 1 0 0 0 -2.9469 6.6585 3.1548 H 0 0 0 0 0 0 -5.0946 6.3726 3.0905 C 0 0 0 0 0 0 -5.0031 4.9965 3.4473 O 0 0 0 0 0 0 -4.4616 4.1883 2.4749 C 0 0 0 0 0 0 -4.6304 2.7943 2.5786 C 0 0 0 0 0 0 -4.1021 1.9395 1.5918 C 0 0 0 0 0 0 -3.3998 2.4783 0.4966 C 0 0 0 0 0 0 -3.2174 3.8710 0.3931 C 0 0 0 0 0 0 -3.7335 4.7300 1.3829 C 0 0 0 0 0 0 -3.5255 6.0845 1.2611 O 0 0 0 0 0 0 -0.3218 17.5201 2.4691 H 0 0 0 0 0 0 -2.0370 17.2155 2.2321 H 0 0 0 0 0 0 -1.0032 15.9517 2.8942 H 0 0 0 0 0 0 0.7618 14.8239 1.3151 H 0 0 0 0 0 0 1.3966 16.4081 0.9188 H 0 0 0 0 0 0 1.8927 14.7766 -0.8981 H 0 0 0 0 0 0 0.8773 16.0745 -1.4751 H 0 0 0 0 0 0 -0.0473 13.2547 -0.7181 H 0 0 0 0 0 0 -0.0111 13.9645 -2.3189 H 0 0 0 0 0 0 -2.8027 15.7075 0.2895 H 0 0 0 0 0 0 -1.8735 14.4020 0.9938 H 0 0 0 0 0 0 -4.3600 13.1900 0.3914 H 0 0 0 0 0 0 -4.6266 11.0427 1.5818 H 0 0 0 0 0 0 -1.9572 9.1585 -1.2736 H 0 0 0 0 0 0 -1.7150 11.3347 -2.4485 H 0 0 0 0 0 0 -3.1144 7.8543 0.3271 H 0 0 0 0 0 0 -5.9283 6.5185 2.4017 H 0 0 0 0 0 0 -5.3169 6.9470 3.9906 H 0 0 0 0 0 0 -5.1755 2.3826 3.4153 H 0 0 0 0 0 0 -4.2399 0.8710 1.6744 H 0 0 0 0 0 0 -2.9976 1.8229 -0.2626 H 0 0 0 0 0 0 -2.6724 4.2807 -0.4442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 M END > ZINC03461854 > 2_S_8_4_1_3 > 21_R_31_19_23_22 > 11.623 > 5.60999e-05 > 1 > 2_S_8_4_1_3 > 7_R_9_8_6 > 21_R_31_19_23_22 > 2_S_8_4_1_3 > 7_R_9_8_6 > 21_R_31_19_23_22 > ZINC03461854-1215 $$$$ ZINC03462572 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.3800 -5.0459 0.0194 C 0 0 0 0 0 0 1.6984 -3.5863 0.3247 C 0 0 0 0 0 0 2.7424 -3.3251 0.9192 O 0 0 0 0 0 0 0.7182 -2.5547 -0.1202 C 0 0 0 0 0 0 -0.5272 -2.9050 -0.6939 C 0 0 0 0 0 0 -1.4364 -1.9038 -1.0843 C 0 0 0 0 0 0 -1.1108 -0.5462 -0.9111 C 0 0 0 0 0 0 0.1317 -0.1767 -0.3567 C 0 0 0 0 0 0 1.0351 -1.1876 0.0495 C 0 0 0 0 0 0 0.3891 1.2097 -0.1882 N 0 0 0 0 0 0 1.5737 1.8432 -0.1497 C 0 0 0 0 0 0 2.6598 1.2816 -0.2835 O 0 0 0 0 0 0 1.5138 3.3651 0.0638 C 0 0 2 0 0 0 0.7079 3.5469 0.7772 H 0 0 0 0 0 0 1.1173 4.1032 -1.2411 C 0 0 0 0 0 0 0.9252 5.6027 -1.0783 C 0 0 0 0 0 0 -0.1303 6.1028 -0.2862 C 0 0 0 0 0 0 -0.2988 7.4920 -0.1267 C 0 0 0 0 0 0 0.5850 8.3869 -0.7598 C 0 0 0 0 0 0 1.6373 7.8918 -1.5536 C 0 0 0 0 0 0 1.8063 6.5031 -1.7135 C 0 0 0 0 0 0 2.7785 3.8454 0.6671 N 0 0 0 0 0 0 3.9204 4.1589 0.0287 C 0 0 0 0 0 0 4.1121 4.1721 -1.1866 O 0 0 0 0 0 0 5.0299 4.5201 1.0155 C 0 0 2 0 0 0 5.3443 5.5513 0.8533 H 0 0 0 0 0 0 6.2187 3.5255 1.0525 C 0 0 1 0 0 0 6.6171 3.2754 0.0675 H 0 0 0 0 0 0 7.2745 4.0672 2.0371 C 0 0 0 0 0 0 6.6017 3.8485 3.4099 C 0 0 0 0 0 0 5.2504 3.2119 3.0272 C 0 0 2 0 0 0 4.7652 2.6762 3.8451 H 0 0 0 0 0 0 5.6709 2.3368 1.8447 C 0 0 0 0 0 0 4.3637 4.3051 2.3772 C 0 0 2 0 0 0 4.3081 5.2167 2.9726 H 0 0 0 0 0 0 2.9572 3.8508 1.9953 C 0 0 0 0 0 0 2.1148 3.5407 2.8384 O 0 0 0 0 0 0 0.4857 -5.3594 0.5567 H 0 0 0 0 0 0 1.2240 -5.1849 -1.0499 H 0 0 0 0 0 0 2.2087 -5.6816 0.3307 H 0 0 0 0 0 0 -0.8079 -3.9381 -0.8365 H 0 0 0 0 0 0 -2.3875 -2.1781 -1.5173 H 0 0 0 0 0 0 -1.8217 0.2070 -1.2180 H 0 0 0 0 0 0 1.9815 -0.9263 0.5029 H 0 0 0 0 0 0 -0.4226 1.8027 -0.1380 H 0 0 0 0 0 0 1.8220 3.8971 -2.0473 H 0 0 0 0 0 0 0.1697 3.7048 -1.6056 H 0 0 0 0 0 0 -0.8137 5.4263 0.2058 H 0 0 0 0 0 0 -1.1068 7.8718 0.4818 H 0 0 0 0 0 0 0.4552 9.4526 -0.6380 H 0 0 0 0 0 0 2.3160 8.5765 -2.0414 H 0 0 0 0 0 0 2.6196 6.1312 -2.3217 H 0 0 0 0 0 0 8.2005 3.4939 1.9680 H 0 0 0 0 0 0 7.5189 5.1141 1.8520 H 0 0 0 0 0 0 6.4818 4.7768 3.9703 H 0 0 0 0 0 0 7.1932 3.1661 4.0225 H 0 0 0 0 0 0 4.8472 1.8128 1.3560 H 0 0 0 0 0 0 6.4343 1.5993 2.1014 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 22 36 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 34 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 31 34 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 34 35 1 0 0 0 34 36 1 0 0 0 36 37 2 0 0 0 M END > ZINC03462572 > 13_S_22_11_15_14 > 25_R_23_34_27_26 > 27_S_25_33_29_28 > 31_R_34_33_30_32 > 34_S_36_25_31_35 > 36.4103 > 9.71892e-05 > 1 > 13_S_22_11_15_14 > 25_R_23_34_27_26 > 27_S_25_33_29_28 > 31_R_34_33_30_32 > 34_S_36_25_31_35 > 13_S_22_11_15_14 > 25_R_23_34_27_26 > 27_S_25_33_29_28 > 31_R_34_33_30_32 > 34_S_36_25_31_35 > ZINC03462572-1216 $$$$ ZINC03463440 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -8.9975 -0.8369 -4.7435 C 0 0 0 0 0 0 -7.9078 -1.8678 -5.0820 C 0 0 0 0 0 0 -6.6709 -1.2230 -5.5492 N 0 0 0 0 0 0 -6.5802 -0.9680 -6.9485 C 0 0 0 0 0 0 -6.3623 -2.0651 -7.8113 C 0 0 0 0 0 0 -6.2783 -1.8747 -9.2020 C 0 0 0 0 0 0 -6.4186 -0.5849 -9.7439 C 0 0 0 0 0 0 -6.6455 0.5194 -8.8981 C 0 0 0 0 0 0 -6.7293 0.3391 -7.4911 C 0 0 0 0 0 0 -6.9685 1.4712 -6.6736 C 0 0 0 0 0 0 -7.1136 2.7511 -7.2415 C 0 0 0 0 0 0 -7.0247 2.9189 -8.6350 C 0 0 0 0 0 0 -6.7914 1.8044 -9.4613 C 0 0 0 0 0 0 -5.6312 -0.9181 -4.7278 C 0 0 0 0 0 0 -4.5662 -0.4602 -5.1508 O 0 0 0 0 0 0 -5.7723 -1.1501 -3.2128 C 0 0 0 0 0 0 -4.7684 -0.3816 -2.4743 N 0 0 0 0 0 0 -3.6490 -0.8917 -1.9620 C 0 0 0 0 0 0 -3.2689 -2.0599 -2.0413 O 0 0 0 0 0 0 -2.9028 0.2071 -1.2015 C 0 0 0 0 0 0 -1.5715 0.5236 -1.9357 C 0 0 0 0 0 0 -0.7653 1.7520 -1.4601 C 0 0 0 0 0 0 -0.0537 1.5618 -0.1038 C 0 0 0 0 0 0 -0.7060 2.2560 1.1086 C 0 0 0 0 0 0 -2.2436 2.2590 1.1781 C 0 0 0 0 0 0 -2.9386 0.8961 1.3681 C 0 0 0 0 0 0 -2.7116 -0.1925 0.2931 C 0 0 0 0 0 0 -3.8828 1.2657 -1.3800 N 0 0 0 0 0 0 -4.9401 0.8890 -2.0985 C 0 0 0 0 0 0 -5.9120 1.5962 -2.3502 O 0 0 0 0 0 0 -8.6799 -0.1437 -3.9645 H 0 0 0 0 0 0 -9.2624 -0.2460 -5.6215 H 0 0 0 0 0 0 -9.9053 -1.3312 -4.3972 H 0 0 0 0 0 0 -8.2863 -2.5251 -5.8662 H 0 0 0 0 0 0 -7.7278 -2.5286 -4.2339 H 0 0 0 0 0 0 -6.2475 -3.0597 -7.4055 H 0 0 0 0 0 0 -6.1032 -2.7181 -9.8536 H 0 0 0 0 0 0 -6.3516 -0.4475 -10.8132 H 0 0 0 0 0 0 -7.0381 1.3799 -5.6004 H 0 0 0 0 0 0 -7.2895 3.6052 -6.6037 H 0 0 0 0 0 0 -7.1338 3.9017 -9.0699 H 0 0 0 0 0 0 -6.7247 1.9412 -10.5307 H 0 0 0 0 0 0 -5.6689 -2.2171 -3.0111 H 0 0 0 0 0 0 -6.7634 -0.8578 -2.8672 H 0 0 0 0 0 0 -1.7853 0.6650 -2.9978 H 0 0 0 0 0 0 -0.9269 -0.3568 -1.9023 H 0 0 0 0 0 0 -1.3649 2.6611 -1.4857 H 0 0 0 0 0 0 0.0112 1.9192 -2.2080 H 0 0 0 0 0 0 0.1003 0.5031 0.1002 H 0 0 0 0 0 0 0.9587 1.9592 -0.1912 H 0 0 0 0 0 0 -0.2980 1.8305 2.0264 H 0 0 0 0 0 0 -0.3822 3.2979 1.1063 H 0 0 0 0 0 0 -2.6555 2.7917 0.3247 H 0 0 0 0 0 0 -2.5238 2.8790 2.0310 H 0 0 0 0 0 0 -4.0113 1.0770 1.4498 H 0 0 0 0 0 0 -2.6448 0.4864 2.3353 H 0 0 0 0 0 0 -3.3915 -1.0093 0.5447 H 0 0 0 0 0 0 -1.7288 -0.6414 0.4256 H 0 0 0 0 0 0 -3.7838 2.1849 -0.9835 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 14 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 M END > ZINC03463440 > 21.5753 > 6.51588e-05 > 1 > ZINC03463440-1217 $$$$ ZINC03464167 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.8676 -9.5563 -0.1506 C 0 0 0 0 0 0 1.8032 -8.4078 0.0032 C 0 0 0 0 0 0 1.6816 -7.0588 -0.1695 C 0 0 0 0 0 0 2.9514 -6.4906 0.1391 C 0 0 0 0 0 0 3.7607 -7.5459 0.4799 C 0 0 0 0 0 0 3.0664 -8.7165 0.3996 O 0 0 0 0 0 0 5.1869 -7.6791 0.9041 C 0 0 0 0 0 0 3.3930 -5.0778 0.1223 C 0 0 0 0 0 0 4.5350 -4.7152 0.4077 O 0 0 0 0 0 0 2.4064 -4.2524 -0.2318 O 0 0 0 0 0 0 2.6664 -2.8590 -0.3088 C 0 0 0 0 0 0 1.3853 -2.0966 -0.6838 C 0 0 0 0 0 0 0.4546 -2.7561 -1.1662 O 0 0 0 0 0 0 1.2983 -0.6119 -0.4292 C 0 0 0 0 0 0 0.0746 0.0050 -0.2772 C 0 0 0 0 0 0 -0.0412 1.3771 -0.0252 N 0 0 0 0 0 0 1.1099 2.1816 0.1432 C 0 0 0 0 0 0 1.0273 3.3937 0.3593 O 0 0 0 0 0 0 2.3553 1.5516 0.0168 N 0 0 0 0 0 0 2.5298 0.1914 -0.2991 C 0 0 0 0 0 0 3.6700 -0.2501 -0.4684 O 0 0 0 0 0 0 3.5499 2.3659 0.1624 C 0 0 0 0 0 0 -1.3032 2.0744 0.1823 C 0 0 0 0 0 0 -1.6215 2.4121 1.6333 C 0 0 0 0 0 0 -1.5280 1.4202 2.6335 C 0 0 0 0 0 0 -1.8280 1.7338 3.9734 C 0 0 0 0 0 0 -2.2237 3.0401 4.3193 C 0 0 0 0 0 0 -2.3197 4.0322 3.3246 C 0 0 0 0 0 0 -2.0209 3.7186 1.9843 C 0 0 0 0 0 0 -1.1211 -0.7092 -0.3280 N 0 0 0 0 0 0 1.2436 -10.2624 -0.8908 H 0 0 0 0 0 0 0.7504 -10.0865 0.7945 H 0 0 0 0 0 0 -0.1166 -9.2178 -0.4741 H 0 0 0 0 0 0 0.7903 -6.5340 -0.4818 H 0 0 0 0 0 0 5.3704 -7.1201 1.8215 H 0 0 0 0 0 0 5.4486 -8.7215 1.0864 H 0 0 0 0 0 0 5.8557 -7.2933 0.1347 H 0 0 0 0 0 0 3.4326 -2.6765 -1.0635 H 0 0 0 0 0 0 3.0389 -2.5023 0.6526 H 0 0 0 0 0 0 4.3281 1.7769 0.6506 H 0 0 0 0 0 0 3.8493 2.6717 -0.8407 H 0 0 0 0 0 0 3.3446 3.2300 0.7957 H 0 0 0 0 0 0 -1.2623 2.9756 -0.4337 H 0 0 0 0 0 0 -2.1085 1.4865 -0.2504 H 0 0 0 0 0 0 -1.2270 0.4152 2.3759 H 0 0 0 0 0 0 -1.7539 0.9724 4.7362 H 0 0 0 0 0 0 -2.4517 3.2820 5.3473 H 0 0 0 0 0 0 -2.6193 5.0359 3.5896 H 0 0 0 0 0 0 -2.0890 4.4883 1.2290 H 0 0 0 0 0 0 -2.0317 -0.2750 -0.3043 H 0 0 0 0 0 0 -1.1027 -1.6727 -0.6616 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 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 35 1 0 0 0 7 36 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 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 23 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 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 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 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03464167 > 22.7969 > 0.000103646 > 1 > ZINC03464167-1218 $$$$ ZINC03467525 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0353 0.3144 -0.7691 C 0 0 0 0 0 0 -0.4526 1.7024 -0.6198 C 0 0 0 0 0 0 0.7598 1.8887 0.1001 C 0 0 0 0 0 0 1.2967 3.1477 0.2407 C 0 0 0 0 0 0 0.6318 4.1854 -0.3273 N 0 0 0 0 0 0 -0.5659 3.9708 -1.0336 C 0 0 0 0 0 0 -1.0842 2.7393 -1.1667 N 0 0 0 0 0 0 -1.0135 5.1394 -1.4865 N 0 0 0 0 0 0 -0.0571 5.9817 -1.0245 C 0 0 0 0 0 0 0.9573 5.5053 -0.3266 N 0 0 0 0 0 0 -0.1590 7.7038 -1.3408 S 0 0 0 0 0 0 -1.6197 7.8900 -2.4073 C 0 0 0 0 0 0 -1.9331 9.3392 -2.7619 C 0 0 0 0 0 0 -2.3130 9.6139 -3.8986 O 0 0 0 0 0 0 -1.7682 10.2355 -1.7740 N 0 0 0 0 0 0 -1.9348 11.6525 -1.7805 C 0 0 0 0 0 0 -2.8129 12.2887 -2.6930 C 0 0 0 0 0 0 -2.9833 13.6845 -2.6775 C 0 0 0 0 0 0 -2.2903 14.4671 -1.7397 C 0 0 0 0 0 0 -1.4257 13.8501 -0.8179 C 0 0 0 0 0 0 -1.2309 12.4476 -0.8274 C 0 0 0 0 0 0 -0.3058 11.8360 0.1941 C 0 0 0 0 0 0 -0.5818 10.7738 0.7523 O 0 0 0 0 0 0 0.8398 12.5000 0.3959 N 0 0 0 0 0 0 1.8837 12.0962 1.2804 C 0 0 0 0 0 0 2.6642 13.1791 1.9952 C 0 0 0 0 0 0 3.3101 12.4060 0.8780 C 0 0 0 0 0 0 2.5841 3.4244 0.9940 C 0 0 0 0 0 0 -1.2563 -0.1123 0.2092 H 0 0 0 0 0 0 -1.9610 0.3391 -1.3457 H 0 0 0 0 0 0 -0.3321 -0.3398 -1.2843 H 0 0 0 0 0 0 1.2645 1.0339 0.5414 H 0 0 0 0 0 0 -1.4620 7.3179 -3.3221 H 0 0 0 0 0 0 -2.4867 7.4578 -1.9075 H 0 0 0 0 0 0 -1.3668 9.8528 -0.9231 H 0 0 0 0 0 0 -3.3789 11.7186 -3.4147 H 0 0 0 0 0 0 -3.6563 14.1504 -3.3826 H 0 0 0 0 0 0 -2.4320 15.5383 -1.7209 H 0 0 0 0 0 0 -0.9232 14.4671 -0.0871 H 0 0 0 0 0 0 0.9837 13.3278 -0.1595 H 0 0 0 0 0 0 1.7344 11.1681 1.8328 H 0 0 0 0 0 0 2.3999 14.2171 1.8020 H 0 0 0 0 0 0 2.9977 12.9679 3.0097 H 0 0 0 0 0 0 4.0736 11.6779 1.1463 H 0 0 0 0 0 0 3.4776 12.9252 -0.0639 H 0 0 0 0 0 0 3.3162 3.8847 0.3297 H 0 0 0 0 0 0 2.3961 4.1133 1.8182 H 0 0 0 0 0 0 3.0155 2.5104 1.4011 H 0 0 0 0 0 0 1 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 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 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 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 24 40 1 0 0 0 25 27 1 0 0 0 25 26 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 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03467525 > -19.9506 > 0.000109153 > 1 > ZINC03467525-1219 $$$$ ZINC03469114 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 9.4018 -8.4487 11.3595 C 0 0 0 0 0 0 8.6450 -8.3675 10.0692 C 0 0 0 0 0 0 7.8302 -9.3558 9.4538 C 0 0 0 0 0 0 7.3794 -8.7594 8.3093 C 0 0 0 0 0 0 7.9357 -7.4884 8.2677 N 0 0 0 0 0 0 8.6943 -7.2545 9.3617 N 0 0 0 0 0 0 7.7868 -6.4706 7.2949 C 0 0 0 0 0 0 7.5206 -5.1462 7.6996 C 0 0 0 0 0 0 7.3686 -4.1256 6.7403 C 0 0 0 0 0 0 7.4888 -4.4109 5.3610 C 0 0 0 0 0 0 7.7689 -5.7400 4.9602 C 0 0 0 0 0 0 7.9195 -6.7602 5.9207 C 0 0 0 0 0 0 7.3221 -3.3091 4.3712 C 0 0 0 0 0 0 7.0490 -2.1462 4.6809 O 0 0 0 0 0 0 7.4911 -3.7148 3.0926 O 0 0 0 0 0 0 7.3644 -2.8096 1.9943 C 0 0 1 0 0 0 7.8357 -1.8540 2.2345 H 0 0 0 0 0 0 8.1304 -3.4139 0.8048 C 0 0 0 0 0 0 5.8757 -2.5532 1.6721 C 0 0 0 0 0 0 5.3502 -3.1131 0.7112 O 0 0 0 0 0 0 5.2322 -1.7096 2.4977 N 0 0 0 0 0 0 3.8798 -1.2760 2.4753 C 0 0 0 0 0 0 3.3557 -0.7475 3.6847 C 0 0 0 0 0 0 2.0265 -0.2732 3.7573 C 0 0 0 0 0 0 1.2459 -0.3341 2.5936 C 0 0 0 0 0 0 1.7480 -0.8352 1.4114 C 0 0 0 0 0 0 3.0644 -1.3135 1.3115 C 0 0 0 0 0 0 0.7925 -0.7705 0.4494 O 0 0 0 0 0 0 -0.3396 -0.2159 1.0683 C 0 0 0 0 0 0 -0.0403 0.0583 2.4132 O 0 0 0 0 0 0 6.4518 -9.2956 7.2678 C 0 0 0 0 0 0 9.0508 -7.6955 12.0648 H 0 0 0 0 0 0 9.2832 -9.4257 11.8272 H 0 0 0 0 0 0 10.4668 -8.2829 11.1973 H 0 0 0 0 0 0 7.6022 -10.3498 9.8077 H 0 0 0 0 0 0 7.4337 -4.9179 8.7524 H 0 0 0 0 0 0 7.1628 -3.1179 7.0732 H 0 0 0 0 0 0 7.8759 -5.9930 3.9151 H 0 0 0 0 0 0 8.1518 -7.7641 5.5991 H 0 0 0 0 0 0 9.1878 -3.5333 1.0396 H 0 0 0 0 0 0 7.7353 -4.3947 0.5368 H 0 0 0 0 0 0 8.0549 -2.7756 -0.0762 H 0 0 0 0 0 0 5.7754 -1.4259 3.3047 H 0 0 0 0 0 0 3.9704 -0.7075 4.5727 H 0 0 0 0 0 0 1.6211 0.1249 4.6754 H 0 0 0 0 0 0 3.4193 -1.6869 0.3630 H 0 0 0 0 0 0 -1.1682 -0.9230 1.0145 H 0 0 0 0 0 0 -0.6194 0.7072 0.5593 H 0 0 0 0 0 0 7.0083 -9.6915 6.4188 H 0 0 0 0 0 0 5.8418 -10.1027 7.6729 H 0 0 0 0 0 0 5.7752 -8.5211 6.9058 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 1 0 0 0 18 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 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03469114 > 16_S_15_19_18_17 > 3.76887 > 8.51385e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03469114-1220 $$$$ ZINC03470071 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -9.4859 -0.4123 0.8136 C 0 0 0 0 0 0 -8.3667 -0.9595 0.0501 N 0 0 0 0 0 0 -8.6885 -2.1710 -0.7011 C 0 0 0 0 0 0 -7.1305 -0.3961 0.0443 C 0 0 0 0 0 0 -6.9291 0.9203 0.5227 C 0 0 0 0 0 0 -5.6482 1.5066 0.5165 C 0 0 0 0 0 0 -4.5345 0.7906 0.0321 C 0 0 0 0 0 0 -4.7262 -0.5241 -0.4462 C 0 0 0 0 0 0 -6.0078 -1.1082 -0.4401 C 0 0 0 0 0 0 -3.2080 1.4279 0.0372 C 0 0 0 0 0 0 -2.1585 0.8263 -0.3971 N 0 0 0 0 0 0 -0.9859 1.5030 -0.3487 N 0 0 0 0 0 0 0.1938 0.9927 -0.7325 C 0 0 0 0 0 0 0.3563 -0.1653 -1.1138 O 0 0 0 0 0 0 1.3636 1.9218 -0.6007 C 0 0 0 0 0 0 1.2527 3.2944 -0.9306 C 0 0 0 0 0 0 2.3724 4.1456 -0.8279 C 0 0 0 0 0 0 3.6140 3.6284 -0.4082 C 0 0 0 0 0 0 3.7306 2.2596 -0.0975 C 0 0 0 0 0 0 2.6128 1.4094 -0.1877 C 0 0 0 0 0 0 5.3162 1.5946 0.4144 S 0 0 0 0 0 0 6.1990 2.7149 0.7717 O 0 0 0 0 0 0 5.0801 0.4859 1.3501 O 0 0 0 0 0 0 5.9395 0.9080 -1.0426 N 0 0 0 0 0 0 5.4152 -0.3572 -1.5655 C 0 0 0 0 0 0 5.3137 -0.1469 -3.0773 C 0 0 0 0 0 0 6.4060 0.8784 -3.3698 C 0 0 0 0 0 0 6.3986 1.7747 -2.1299 C 0 0 0 0 0 0 -9.9044 0.4580 0.3066 H 0 0 0 0 0 0 -10.2865 -1.1411 0.9465 H 0 0 0 0 0 0 -9.1642 -0.1094 1.8110 H 0 0 0 0 0 0 -8.2564 -2.1334 -1.7021 H 0 0 0 0 0 0 -8.2977 -3.0519 -0.1901 H 0 0 0 0 0 0 -9.7640 -2.3035 -0.8247 H 0 0 0 0 0 0 -7.7553 1.5072 0.8930 H 0 0 0 0 0 0 -5.5320 2.5143 0.8871 H 0 0 0 0 0 0 -3.8902 -1.0984 -0.8202 H 0 0 0 0 0 0 -6.1051 -2.1187 -0.8057 H 0 0 0 0 0 0 -3.1364 2.4446 0.4274 H 0 0 0 0 0 0 -1.0205 2.4416 0.0150 H 0 0 0 0 0 0 0.3146 3.7017 -1.2806 H 0 0 0 0 0 0 2.2834 5.1931 -1.0791 H 0 0 0 0 0 0 4.4803 4.2696 -0.3283 H 0 0 0 0 0 0 2.7188 0.3629 0.0624 H 0 0 0 0 0 0 6.1188 -1.1538 -1.3201 H 0 0 0 0 0 0 4.4549 -0.6145 -1.1187 H 0 0 0 0 0 0 4.3363 0.2695 -3.3262 H 0 0 0 0 0 0 5.4370 -1.0725 -3.6405 H 0 0 0 0 0 0 6.2338 1.4319 -4.2934 H 0 0 0 0 0 0 7.3708 0.3760 -3.4543 H 0 0 0 0 0 0 5.6982 2.6008 -2.2566 H 0 0 0 0 0 0 7.3795 2.1937 -1.9002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 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 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03470071 > 19.1315 > 7.97883e-05 > 1 > ZINC03470071-1221 $$$$ ZINC03470112 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -9.5785 -3.0966 -0.6772 C 0 0 0 0 0 0 -8.4499 -2.2690 -0.8507 C 0 0 0 0 0 0 -8.5323 -0.8804 -0.5857 C 0 0 0 0 0 0 -9.7624 -0.3291 -0.1658 C 0 0 0 0 0 0 -10.8895 -1.1563 -0.0048 C 0 0 0 0 0 0 -10.8008 -2.5403 -0.2510 C 0 0 0 0 0 0 -12.4511 -0.4425 0.5150 S 0 0 0 0 0 0 -13.3396 -1.5300 0.9509 O 0 0 0 0 0 0 -12.1740 0.7073 1.3879 O 0 0 0 0 0 0 -13.1040 0.1808 -0.9574 N 0 0 0 0 0 0 -12.5761 1.4103 -1.5563 C 0 0 0 0 0 0 -12.5192 1.1241 -3.0580 C 0 0 0 0 0 0 -13.6336 0.1028 -3.2698 C 0 0 0 0 0 0 -13.6050 -0.7313 -1.9875 C 0 0 0 0 0 0 -7.3534 0.0230 -0.7932 C 0 0 0 0 0 0 -7.5089 1.1632 -1.2274 O 0 0 0 0 0 0 -6.1707 -0.4870 -0.4183 N 0 0 0 0 0 0 -4.9904 0.1684 -0.5310 N 0 0 0 0 0 0 -3.9378 -0.4289 -0.0985 C 0 0 0 0 0 0 -2.6035 0.1870 -0.1695 C 0 0 0 0 0 0 -2.4085 1.4774 -0.7148 C 0 0 0 0 0 0 -1.1198 2.0433 -0.7640 C 0 0 0 0 0 0 -0.0125 1.3307 -0.2686 C 0 0 0 0 0 0 -0.1963 0.0262 0.2589 C 0 0 0 0 0 0 -1.4885 -0.5297 0.3161 C 0 0 0 0 0 0 0.8660 -0.7121 0.7287 O 0 0 0 0 0 0 2.1426 -0.2326 0.3194 C 0 0 0 0 0 0 2.2064 1.2905 0.5130 C 0 0 0 0 0 0 1.2321 1.9153 -0.3152 O 0 0 0 0 0 0 -9.5113 -4.1564 -0.8788 H 0 0 0 0 0 0 -7.5275 -2.7075 -1.2046 H 0 0 0 0 0 0 -9.8468 0.7299 0.0353 H 0 0 0 0 0 0 -11.6738 -3.1632 -0.1171 H 0 0 0 0 0 0 -13.2611 2.2290 -1.3321 H 0 0 0 0 0 0 -11.6003 1.6741 -1.1488 H 0 0 0 0 0 0 -11.5551 0.6807 -3.3119 H 0 0 0 0 0 0 -12.6448 2.0226 -3.6630 H 0 0 0 0 0 0 -13.4948 -0.4983 -4.1690 H 0 0 0 0 0 0 -14.5931 0.6154 -3.3533 H 0 0 0 0 0 0 -12.9201 -1.5734 -2.0916 H 0 0 0 0 0 0 -14.5850 -1.1231 -1.7112 H 0 0 0 0 0 0 -6.1393 -1.4076 -0.0109 H 0 0 0 0 0 0 -4.0128 -1.4255 0.3400 H 0 0 0 0 0 0 -3.2469 2.0449 -1.0950 H 0 0 0 0 0 0 -0.9804 3.0324 -1.1749 H 0 0 0 0 0 0 -1.6113 -1.5190 0.7314 H 0 0 0 0 0 0 2.9121 -0.7240 0.9150 H 0 0 0 0 0 0 2.3216 -0.4986 -0.7234 H 0 0 0 0 0 0 2.0321 1.5570 1.5565 H 0 0 0 0 0 0 3.1930 1.6674 0.2434 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 15 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 33 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 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 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 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 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03470112 > 24.8552 > 9.8219e-05 > 1 > ZINC03470112-1222 $$$$ ZINC03470320 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.6149 -2.7691 -0.3335 C 0 0 0 0 0 0 -8.6893 -1.0747 0.3101 S 0 0 0 0 0 0 -7.0634 -0.3823 0.2571 C 0 0 0 0 0 0 -6.8643 0.9130 0.7708 C 0 0 0 0 0 0 -5.5831 1.4985 0.7458 C 0 0 0 0 0 0 -4.4857 0.7939 0.2050 C 0 0 0 0 0 0 -4.6917 -0.5073 -0.3104 C 0 0 0 0 0 0 -5.9729 -1.0934 -0.2852 C 0 0 0 0 0 0 -3.1582 1.4292 0.1909 C 0 0 0 0 0 0 -2.1247 0.8404 -0.2958 N 0 0 0 0 0 0 -0.9482 1.5113 -0.2602 N 0 0 0 0 0 0 0.2163 1.0104 -0.6989 C 0 0 0 0 0 0 0.3599 -0.1334 -1.1278 O 0 0 0 0 0 0 1.3951 1.9284 -0.5684 C 0 0 0 0 0 0 1.2821 3.3132 -0.8417 C 0 0 0 0 0 0 2.4093 4.1547 -0.7409 C 0 0 0 0 0 0 3.6601 3.6160 -0.3797 C 0 0 0 0 0 0 3.7783 2.2356 -0.1257 C 0 0 0 0 0 0 2.6534 1.3946 -0.2144 C 0 0 0 0 0 0 5.3746 1.5441 0.3119 S 0 0 0 0 0 0 6.2723 2.6451 0.6915 O 0 0 0 0 0 0 5.1599 0.3970 1.2056 O 0 0 0 0 0 0 5.9532 0.9185 -1.1903 N 0 0 0 0 0 0 5.4076 -0.3207 -1.7522 C 0 0 0 0 0 0 5.2686 -0.0461 -3.2507 C 0 0 0 0 0 0 6.3585 0.9860 -3.5279 C 0 0 0 0 0 0 6.3880 1.8290 -2.2515 C 0 0 0 0 0 0 -8.2825 -2.7725 -1.3717 H 0 0 0 0 0 0 -7.9321 -3.3765 0.2608 H 0 0 0 0 0 0 -9.6035 -3.2263 -0.2910 H 0 0 0 0 0 0 -7.6993 1.4582 1.1863 H 0 0 0 0 0 0 -5.4529 2.4933 1.1464 H 0 0 0 0 0 0 -3.8666 -1.0667 -0.7291 H 0 0 0 0 0 0 -6.0968 -2.0865 -0.6866 H 0 0 0 0 0 0 -3.0716 2.4320 0.6127 H 0 0 0 0 0 0 -0.9667 2.4360 0.1385 H 0 0 0 0 0 0 0.3360 3.7382 -1.1465 H 0 0 0 0 0 0 2.3187 5.2115 -0.9486 H 0 0 0 0 0 0 4.5321 4.2496 -0.3016 H 0 0 0 0 0 0 2.7613 0.3388 -0.0083 H 0 0 0 0 0 0 6.1121 -1.1307 -1.5588 H 0 0 0 0 0 0 4.4573 -0.5912 -1.2920 H 0 0 0 0 0 0 4.2875 0.3846 -3.4566 H 0 0 0 0 0 0 5.3726 -0.9475 -3.8555 H 0 0 0 0 0 0 6.1655 1.5790 -4.4224 H 0 0 0 0 0 0 7.3181 0.4836 -3.6586 H 0 0 0 0 0 0 5.6886 2.6624 -2.3245 H 0 0 0 0 0 0 7.3766 2.2340 -2.0301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 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 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 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 27 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 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03470320 > 18.1541 > 8.17307e-05 > 1 > ZINC03470320-1223 $$$$ ZINC03470483 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -9.5270 -3.1453 -0.6339 C 0 0 0 0 0 0 -8.3946 -2.3255 -0.8206 C 0 0 0 0 0 0 -8.4788 -0.9281 -0.6077 C 0 0 0 0 0 0 -9.7129 -0.3613 -0.2225 C 0 0 0 0 0 0 -10.8439 -1.1804 -0.0537 C 0 0 0 0 0 0 -10.7551 -2.5724 -0.2477 C 0 0 0 0 0 0 -12.4080 -0.4420 0.4136 S 0 0 0 0 0 0 -13.2964 -1.5078 0.9013 O 0 0 0 0 0 0 -12.1335 0.7407 1.2425 O 0 0 0 0 0 0 -13.0541 0.1184 -1.0967 N 0 0 0 0 0 0 -12.5484 1.3704 -1.6979 C 0 0 0 0 0 0 -11.6026 1.0976 -2.8833 C 0 0 0 0 0 0 -12.2402 0.1487 -3.9048 C 0 0 0 0 0 0 -12.6734 -1.1461 -3.2076 C 0 0 0 0 0 0 -13.6365 -0.8514 -2.0443 C 0 0 0 0 0 0 -7.2990 -0.0326 -0.8400 C 0 0 0 0 0 0 -7.4511 1.0863 -1.3277 O 0 0 0 0 0 0 -6.1204 -0.5234 -0.4284 N 0 0 0 0 0 0 -4.9396 0.1284 -0.5562 N 0 0 0 0 0 0 -3.8917 -0.4471 -0.0846 C 0 0 0 0 0 0 -2.5574 0.1671 -0.1671 C 0 0 0 0 0 0 -2.3572 1.4320 -0.7674 C 0 0 0 0 0 0 -1.0686 1.9974 -0.8265 C 0 0 0 0 0 0 0.0334 1.3095 -0.2863 C 0 0 0 0 0 0 -0.1553 0.0298 0.2971 C 0 0 0 0 0 0 -1.4475 -0.5251 0.3637 C 0 0 0 0 0 0 0.9021 -0.6849 0.8124 O 0 0 0 0 0 0 2.1830 -0.2222 0.3974 C 0 0 0 0 0 0 2.2427 1.3082 0.5230 C 0 0 0 0 0 0 1.2778 1.8935 -0.3441 O 0 0 0 0 0 0 -9.4588 -4.2116 -0.7967 H 0 0 0 0 0 0 -7.4681 -2.7770 -1.1465 H 0 0 0 0 0 0 -9.8046 0.7054 -0.0690 H 0 0 0 0 0 0 -11.6322 -3.1877 -0.1071 H 0 0 0 0 0 0 -13.4032 1.9564 -2.0370 H 0 0 0 0 0 0 -12.0476 1.9780 -0.9429 H 0 0 0 0 0 0 -10.6640 0.6739 -2.5289 H 0 0 0 0 0 0 -11.3391 2.0397 -3.3657 H 0 0 0 0 0 0 -11.5345 -0.0706 -4.7066 H 0 0 0 0 0 0 -13.1039 0.6283 -4.3671 H 0 0 0 0 0 0 -11.7957 -1.6784 -2.8401 H 0 0 0 0 0 0 -13.1554 -1.8110 -3.9252 H 0 0 0 0 0 0 -13.9035 -1.7728 -1.5254 H 0 0 0 0 0 0 -14.5698 -0.4394 -2.4295 H 0 0 0 0 0 0 -6.0930 -1.4247 0.0202 H 0 0 0 0 0 0 -3.9709 -1.4231 0.3973 H 0 0 0 0 0 0 -3.1915 1.9805 -1.1829 H 0 0 0 0 0 0 -0.9254 2.9672 -1.2798 H 0 0 0 0 0 0 -1.5742 -1.4950 0.8215 H 0 0 0 0 0 0 2.9457 -0.6850 1.0237 H 0 0 0 0 0 0 2.3749 -0.5345 -0.6302 H 0 0 0 0 0 0 2.0554 1.6210 1.5513 H 0 0 0 0 0 0 3.2321 1.6743 0.2487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03470483 > 17.2711 > 7.81276e-05 > 1 > ZINC03470483-1224 $$$$ ZINC03473100 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.9078 -0.4503 3.2404 C 0 0 0 0 0 0 -4.9738 -0.2489 1.7228 C 0 0 0 0 0 0 -3.7138 -0.7339 1.0325 C 0 0 0 0 0 0 -3.6541 -2.0365 0.4987 C 0 0 0 0 0 0 -2.4820 -2.4807 -0.1402 C 0 0 0 0 0 0 -1.3663 -1.6279 -0.2417 C 0 0 0 0 0 0 -1.4068 -0.3255 0.3010 C 0 0 0 0 0 0 -2.5947 0.1185 0.9318 C 0 0 0 0 0 0 -0.2434 0.4780 0.1460 N 0 0 0 0 0 0 0.1100 1.6049 0.7888 C 0 0 0 0 0 0 -0.5502 2.1449 1.6727 O 0 0 0 0 0 0 1.4468 2.2280 0.3714 C 0 0 0 0 0 0 2.4396 2.2261 1.5470 C 0 0 0 0 0 0 3.7749 2.8844 1.1571 C 0 0 0 0 0 0 3.5700 4.2361 0.6015 N 0 0 0 0 0 0 2.5840 4.3315 -0.4922 C 0 0 0 0 0 0 1.2469 3.6776 -0.1048 C 0 0 0 0 0 0 3.8979 5.6263 1.5883 S 0 0 0 0 0 0 5.1088 5.3310 2.3683 O 0 0 0 0 0 0 3.8408 6.8071 0.7140 O 0 0 0 0 0 0 2.5031 5.6823 2.7081 C 0 0 0 0 0 0 1.3528 6.4129 2.3599 C 0 0 0 0 0 0 0.2554 6.4355 3.2417 C 0 0 0 0 0 0 0.3131 5.7562 4.4764 C 0 0 0 0 0 0 1.4837 5.0298 4.8261 C 0 0 0 0 0 0 2.5718 4.9958 3.9333 C 0 0 0 0 0 0 1.5928 4.2943 5.9795 O 0 0 0 0 0 0 1.4575 5.0229 7.1877 C 0 0 0 0 0 0 -0.0114 5.2975 7.5114 C 0 0 0 0 0 0 -0.6336 6.3240 6.5642 C 0 0 0 0 0 0 -0.8095 5.7880 5.2640 O 0 0 0 0 0 0 -4.7836 -1.5038 3.4921 H 0 0 0 0 0 0 -4.0689 0.0970 3.6721 H 0 0 0 0 0 0 -5.8195 -0.0961 3.7215 H 0 0 0 0 0 0 -5.1226 0.8074 1.4947 H 0 0 0 0 0 0 -5.8381 -0.7740 1.3144 H 0 0 0 0 0 0 -4.5055 -2.6974 0.5776 H 0 0 0 0 0 0 -2.4386 -3.4787 -0.5514 H 0 0 0 0 0 0 -0.4766 -1.9910 -0.7346 H 0 0 0 0 0 0 -2.6727 1.1129 1.3446 H 0 0 0 0 0 0 0.4342 0.1280 -0.5104 H 0 0 0 0 0 0 1.8743 1.6491 -0.4482 H 0 0 0 0 0 0 2.0048 2.7447 2.4022 H 0 0 0 0 0 0 2.6221 1.2040 1.8816 H 0 0 0 0 0 0 4.2856 2.2776 0.4087 H 0 0 0 0 0 0 4.4437 2.9278 2.0179 H 0 0 0 0 0 0 2.9978 3.8398 -1.3731 H 0 0 0 0 0 0 2.4307 5.3741 -0.7735 H 0 0 0 0 0 0 0.5692 3.7008 -0.9594 H 0 0 0 0 0 0 0.7617 4.2639 0.6762 H 0 0 0 0 0 0 1.3155 6.9361 1.4156 H 0 0 0 0 0 0 -0.6408 6.9743 2.9718 H 0 0 0 0 0 0 3.4614 4.4360 4.1805 H 0 0 0 0 0 0 2.0353 5.9484 7.1515 H 0 0 0 0 0 0 1.8940 4.4187 7.9832 H 0 0 0 0 0 0 -0.0774 5.6795 8.5302 H 0 0 0 0 0 0 -0.5831 4.3692 7.4912 H 0 0 0 0 0 0 -0.0432 7.2417 6.5309 H 0 0 0 0 0 0 -1.6188 6.6055 6.9365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 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 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC03473100 > -5.88488 > 7.81285e-05 > 1 > ZINC03473100-1225 $$$$ ZINC03478821 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 9.6125 -3.0893 -2.5258 C 0 0 0 0 0 0 8.0047 -2.3156 -2.8443 S 0 0 0 0 0 0 7.0444 -3.0045 -1.4725 C 0 0 0 0 0 0 5.5693 -2.5773 -1.4926 C 0 0 0 0 0 0 4.7818 -2.9686 -0.2120 C 0 0 1 0 0 0 5.2873 -2.4815 0.6246 H 0 0 0 0 0 0 3.3512 -2.4025 -0.2438 C 0 0 0 0 0 0 2.3942 -3.1667 -0.3577 O 0 0 0 0 0 0 3.2486 -1.0665 -0.1417 N 0 0 0 0 0 0 2.0846 -0.2491 -0.1376 C 0 0 0 0 0 0 0.7890 -0.7276 0.1749 C 0 0 0 0 0 0 -0.3110 0.1512 0.1824 C 0 0 0 0 0 0 -0.1351 1.5156 -0.1101 C 0 0 0 0 0 0 1.1573 2.0013 -0.4354 C 0 0 0 0 0 0 2.2562 1.1211 -0.4304 C 0 0 0 0 0 0 1.3665 3.3253 -0.7487 O 0 0 0 0 0 0 0.1824 4.0448 -1.0752 C 0 0 0 0 0 0 -0.9074 3.7374 -0.0364 C 0 0 0 0 0 0 -1.2278 2.3514 -0.0789 O 0 0 0 0 0 0 4.7368 -4.4234 0.0643 N 0 0 0 0 0 0 4.5572 -5.4225 -0.8436 C 0 0 0 0 0 0 4.5303 -5.3580 -2.0715 O 0 0 0 0 0 0 4.4214 -6.6806 -0.0694 C 0 0 0 0 0 0 4.2464 -8.0036 -0.5082 C 0 0 0 0 0 0 4.1472 -9.0021 0.4913 C 0 0 0 0 0 0 4.2226 -8.6628 1.8692 C 0 0 0 0 0 0 4.3987 -7.3178 2.2763 C 0 0 0 0 0 0 4.4939 -6.3543 1.2586 C 0 0 0 0 0 0 4.6768 -4.8859 1.3394 C 0 0 0 0 0 0 4.7727 -4.2417 2.3844 O 0 0 0 0 0 0 10.3354 -2.7739 -3.2784 H 0 0 0 0 0 0 9.9900 -2.8017 -1.5444 H 0 0 0 0 0 0 9.5291 -4.1756 -2.5643 H 0 0 0 0 0 0 7.5126 -2.6881 -0.5398 H 0 0 0 0 0 0 7.1225 -4.0911 -1.5137 H 0 0 0 0 0 0 5.0819 -2.9521 -2.3935 H 0 0 0 0 0 0 5.5471 -1.4921 -1.6002 H 0 0 0 0 0 0 4.1248 -0.5703 -0.1214 H 0 0 0 0 0 0 0.6128 -1.7634 0.4236 H 0 0 0 0 0 0 -1.2948 -0.2219 0.4251 H 0 0 0 0 0 0 3.2325 1.5140 -0.6714 H 0 0 0 0 0 0 0.4083 5.1111 -1.0854 H 0 0 0 0 0 0 -0.1509 3.7750 -2.0785 H 0 0 0 0 0 0 -0.5757 4.0105 0.9664 H 0 0 0 0 0 0 -1.8078 4.3144 -0.2475 H 0 0 0 0 0 0 4.1878 -8.2400 -1.5616 H 0 0 0 0 0 0 4.0096 -10.0344 0.2021 H 0 0 0 0 0 0 4.1417 -9.4403 2.6156 H 0 0 0 0 0 0 4.4552 -7.0385 3.3193 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 7 1 0 0 0 5 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03478821 > 5_S_20_7_4_6 > 16.3884 > 0.000119002 > 1 > 5_S_20_7_4_6 > 5_S_20_7_4_6 > ZINC03478821-1226 $$$$ ZINC03481727 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.6133 6.0931 -2.7314 C 0 0 0 0 0 0 2.4925 6.4669 -1.5256 C 0 0 0 0 0 0 1.6799 7.0577 -0.3593 C 0 0 0 0 0 0 3.3594 5.3592 -1.1039 N 0 0 0 0 0 0 4.7125 5.2885 -1.1559 C 0 0 0 0 0 0 5.2003 4.1520 -0.6503 N 0 0 0 0 0 0 4.1124 3.4096 -0.2687 N 0 0 0 0 0 0 3.0504 4.1606 -0.5556 C 0 0 0 0 0 0 1.4020 3.6181 -0.2477 S 0 0 0 0 0 0 1.5846 3.1295 1.5070 C 0 0 1 0 0 0 2.5025 2.5493 1.6046 H 0 0 0 0 0 0 1.7037 4.3763 2.4049 C 0 0 0 0 0 0 0.4696 2.1860 1.9900 C 0 0 0 0 0 0 0.2480 2.0725 3.1941 O 0 0 0 0 0 0 -0.2110 1.5322 1.0324 N 0 0 0 0 0 0 -1.2830 0.6051 1.1422 C 0 0 0 0 0 0 -1.5884 -0.1066 2.3386 C 0 0 0 0 0 0 -2.6581 -1.0297 2.3808 C 0 0 0 0 0 0 -3.4018 -1.2270 1.2082 C 0 0 0 0 0 0 -3.1068 -0.5506 0.0442 C 0 0 0 0 0 0 -2.0503 0.3711 -0.0256 C 0 0 0 0 0 0 -3.9702 -0.9280 -0.9327 O 0 0 0 0 0 0 -4.8282 -1.8712 -0.3426 C 0 0 0 0 0 0 -4.4595 -2.0509 1.0007 O 0 0 0 0 0 0 5.5974 6.3207 -1.6865 C 0 0 0 0 0 0 6.5841 6.8932 -0.8588 C 0 0 0 0 0 0 7.4432 7.8916 -1.3594 C 0 0 0 0 0 0 7.3280 8.3281 -2.7030 C 0 0 0 0 0 0 6.3451 7.7431 -3.5259 C 0 0 0 0 0 0 5.4872 6.7439 -3.0271 C 0 0 0 0 0 0 8.1214 9.2976 -3.2750 O 0 0 0 0 0 0 9.1438 9.8813 -2.4808 C 0 0 0 0 0 0 0.8676 5.3395 -2.4800 H 0 0 0 0 0 0 1.0764 6.9655 -3.1055 H 0 0 0 0 0 0 2.2142 5.7039 -3.5539 H 0 0 0 0 0 0 3.1391 7.2776 -1.8585 H 0 0 0 0 0 0 2.3243 7.3083 0.4842 H 0 0 0 0 0 0 1.1760 7.9751 -0.6654 H 0 0 0 0 0 0 0.9096 6.3770 0.0005 H 0 0 0 0 0 0 2.5512 4.9970 2.1160 H 0 0 0 0 0 0 0.8031 4.9885 2.3514 H 0 0 0 0 0 0 1.8533 4.1007 3.4499 H 0 0 0 0 0 0 0.0534 1.8055 0.0968 H 0 0 0 0 0 0 -1.0091 0.0336 3.2388 H 0 0 0 0 0 0 -2.8945 -1.5695 3.2854 H 0 0 0 0 0 0 -1.8451 0.8840 -0.9532 H 0 0 0 0 0 0 -4.7495 -2.8208 -0.8734 H 0 0 0 0 0 0 -5.8572 -1.5133 -0.3943 H 0 0 0 0 0 0 6.6831 6.5599 0.1646 H 0 0 0 0 0 0 8.1843 8.3039 -0.6920 H 0 0 0 0 0 0 6.2548 8.0640 -4.5536 H 0 0 0 0 0 0 4.7467 6.2999 -3.6761 H 0 0 0 0 0 0 8.7291 10.4018 -1.6165 H 0 0 0 0 0 0 9.8624 9.1333 -2.1430 H 0 0 0 0 0 0 9.6876 10.6144 -3.0766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03481727 > 10_S_9_13_12_11 > 32.7243 > 0.000100809 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03481727-1227 $$$$ ZINC03481959 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 6.9197 0.5841 -2.0587 C 0 0 0 0 0 0 5.7649 1.4046 -1.4673 C 0 0 1 0 0 0 6.1968 2.2674 -0.9567 H 0 0 0 0 0 0 4.8371 1.9397 -2.5638 C 0 0 0 0 0 0 3.7618 2.8555 -1.9732 C 0 0 0 0 0 0 3.0603 2.2517 -0.7694 C 0 0 0 0 0 0 3.6176 1.1889 -0.0270 C 0 0 0 0 0 0 2.8817 0.6985 1.0894 C 0 0 0 0 0 0 1.6225 1.2953 1.3957 C 0 0 0 0 0 0 0.7884 0.8544 2.4606 C 0 0 0 0 0 0 -0.4444 1.4793 2.7209 C 0 0 0 0 0 0 -0.8698 2.5499 1.9196 C 0 0 0 0 0 0 -0.0580 2.9815 0.8569 C 0 0 0 0 0 0 1.1783 2.3684 0.5779 C 0 0 0 0 0 0 1.8876 2.8258 -0.4674 N 0 0 0 0 0 0 3.4293 -0.4233 1.9018 C 0 0 0 0 0 0 3.7713 -1.5142 1.4366 O 0 0 0 0 0 0 3.5457 -0.1008 3.2080 O 0 0 0 0 0 0 4.0116 -1.0436 4.1734 C 0 0 1 0 0 0 4.8706 -1.5932 3.7824 H 0 0 0 0 0 0 4.4887 -0.2517 5.4025 C 0 0 0 0 0 0 2.8942 -2.0525 4.5179 C 0 0 0 0 0 0 2.2188 -1.8969 5.5339 O 0 0 0 0 0 0 2.7148 -3.0549 3.6404 N 0 0 0 0 0 0 1.7696 -4.1146 3.6631 C 0 0 0 0 0 0 1.1592 -4.5931 4.8582 C 0 0 0 0 0 0 0.2381 -5.6647 4.8223 C 0 0 0 0 0 0 -0.0469 -6.2438 3.5770 C 0 0 0 0 0 0 0.5484 -5.7938 2.4180 C 0 0 0 0 0 0 1.4666 -4.7320 2.4247 C 0 0 0 0 0 0 0.1042 -6.5255 1.3647 O 0 0 0 0 0 0 -0.8028 -7.4557 1.8991 C 0 0 0 0 0 0 -0.8841 -7.2719 3.2893 O 0 0 0 0 0 0 4.9725 0.5907 -0.4272 C 0 0 0 0 0 0 7.5114 1.1803 -2.7540 H 0 0 0 0 0 0 7.5920 0.2314 -1.2759 H 0 0 0 0 0 0 6.5527 -0.2891 -2.5994 H 0 0 0 0 0 0 4.3551 1.1012 -3.0684 H 0 0 0 0 0 0 5.4013 2.4803 -3.3241 H 0 0 0 0 0 0 3.0263 3.1032 -2.7397 H 0 0 0 0 0 0 4.2113 3.7971 -1.6569 H 0 0 0 0 0 0 1.0621 0.0320 3.1030 H 0 0 0 0 0 0 -1.0645 1.1342 3.5380 H 0 0 0 0 0 0 -1.8160 3.0346 2.1142 H 0 0 0 0 0 0 -0.3799 3.7976 0.2292 H 0 0 0 0 0 0 3.6851 0.3597 5.8156 H 0 0 0 0 0 0 4.8344 -0.9203 6.1916 H 0 0 0 0 0 0 5.3125 0.4133 5.1443 H 0 0 0 0 0 0 3.2621 -2.9695 2.7922 H 0 0 0 0 0 0 1.3885 -4.1544 5.8180 H 0 0 0 0 0 0 -0.2306 -6.0294 5.7239 H 0 0 0 0 0 0 1.9152 -4.4015 1.4993 H 0 0 0 0 0 0 -1.7865 -7.3055 1.4526 H 0 0 0 0 0 0 -0.4596 -8.4682 1.6831 H 0 0 0 0 0 0 4.7761 -0.4049 -0.8288 H 0 0 0 0 0 0 5.5997 0.4547 0.4549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 15 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 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 34 55 1 0 0 0 34 56 1 0 0 0 M END > ZINC03481959 > 2_S_34_4_1_3 > 19_S_18_22_21_20 > -12.4272 > 8.45675e-05 > 1 > 2_S_34_4_1_3 > 19_S_18_22_21_20 > 2_S_34_4_1_3 > 19_S_18_22_21_20 > ZINC03481959-1228 $$$$ ZINC03482010 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -4.1524 4.6652 2.6471 C 0 0 0 0 0 0 -4.0613 5.1827 1.2050 C 0 0 1 0 0 0 -3.6450 4.3801 0.5936 H 0 0 0 0 0 0 -5.4422 5.5182 0.6338 C 0 0 0 0 0 0 -5.3389 5.9024 -0.8441 C 0 0 0 0 0 0 -4.2579 6.9338 -1.1186 C 0 0 0 0 0 0 -3.1862 7.1625 -0.2272 C 0 0 0 0 0 0 -2.2375 8.1697 -0.5780 C 0 0 0 0 0 0 -2.4156 8.8844 -1.7985 C 0 0 0 0 0 0 -1.5261 9.9038 -2.2366 C 0 0 0 0 0 0 -1.7386 10.5741 -3.4551 C 0 0 0 0 0 0 -2.8403 10.2371 -4.2566 C 0 0 0 0 0 0 -3.7222 9.2296 -3.8298 C 0 0 0 0 0 0 -3.5285 8.5484 -2.6131 C 0 0 0 0 0 0 -4.4115 7.5952 -2.2737 N 0 0 0 0 0 0 -1.0810 8.4692 0.3110 C 0 0 0 0 0 0 -0.8577 9.5683 0.8174 O 0 0 0 0 0 0 -0.2914 7.3981 0.4620 O 0 0 0 0 0 0 0.8510 7.4532 1.3119 C 0 0 0 0 0 0 1.2294 6.0345 1.7505 C 0 0 0 0 0 0 2.1163 5.8826 2.5864 O 0 0 0 0 0 0 0.5380 5.0317 1.1782 N 0 0 0 0 0 0 0.5638 3.6344 1.4312 C 0 0 0 0 0 0 1.6273 2.9743 2.1120 C 0 0 0 0 0 0 1.5928 1.5775 2.3267 C 0 0 0 0 0 0 0.4843 0.8657 1.8450 C 0 0 0 0 0 0 -0.5438 1.4960 1.1778 C 0 0 0 0 0 0 -0.5345 2.8805 0.9490 C 0 0 0 0 0 0 -1.4820 0.5831 0.8198 O 0 0 0 0 0 0 -1.0088 -0.6553 1.2854 C 0 0 0 0 0 0 0.2260 -0.4636 1.9270 O 0 0 0 0 0 0 -3.1174 6.3943 1.1018 C 0 0 0 0 0 0 -4.7807 3.7760 2.7077 H 0 0 0 0 0 0 -3.1679 4.3948 3.0309 H 0 0 0 0 0 0 -4.5753 5.4162 3.3155 H 0 0 0 0 0 0 -5.8723 6.3506 1.1926 H 0 0 0 0 0 0 -6.1272 4.6775 0.7470 H 0 0 0 0 0 0 -6.3016 6.2772 -1.1946 H 0 0 0 0 0 0 -5.1135 5.0185 -1.4414 H 0 0 0 0 0 0 -0.6686 10.2018 -1.6524 H 0 0 0 0 0 0 -1.0559 11.3509 -3.7734 H 0 0 0 0 0 0 -3.0105 10.7486 -5.1933 H 0 0 0 0 0 0 -4.5724 8.9635 -4.4381 H 0 0 0 0 0 0 0.6611 8.0418 2.2120 H 0 0 0 0 0 0 1.6886 7.9107 0.7842 H 0 0 0 0 0 0 -0.1610 5.3553 0.5249 H 0 0 0 0 0 0 2.4862 3.5181 2.4755 H 0 0 0 0 0 0 2.3946 1.0719 2.8438 H 0 0 0 0 0 0 -1.3557 3.3429 0.4223 H 0 0 0 0 0 0 -1.7248 -1.0800 1.9901 H 0 0 0 0 0 0 -0.8817 -1.3387 0.4449 H 0 0 0 0 0 0 -3.3557 7.1066 1.8937 H 0 0 0 0 0 0 -2.1129 6.0327 1.3041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 15 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 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC03482010 > 2_S_32_4_1_3 > -10.5255 > 0.000114859 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC03482010-1229 $$$$ ZINC03482097 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.6199 -3.6335 1.8458 C 0 0 0 0 0 0 3.1682 -4.0359 1.5341 C 0 0 1 0 0 0 3.1996 -4.7950 0.7494 H 0 0 0 0 0 0 2.4378 -4.6306 2.7599 C 0 0 0 0 0 0 2.9146 -4.4949 3.8854 O 0 0 0 0 0 0 1.2891 -5.2791 2.4998 N 0 0 0 0 0 0 0.3637 -5.8817 3.3911 C 0 0 0 0 0 0 -0.9460 -6.0910 2.9127 C 0 0 0 0 0 0 -1.9208 -6.6964 3.7299 C 0 0 0 0 0 0 -1.5986 -7.1123 5.0434 C 0 0 0 0 0 0 -0.2819 -6.9122 5.5150 C 0 0 0 0 0 0 0.6933 -6.3063 4.6991 C 0 0 0 0 0 0 -2.6021 -7.7578 5.9389 C 0 0 0 0 0 0 -2.3461 -8.1477 7.0767 O 0 0 0 0 0 0 -4.0190 -7.9386 5.4056 C 0 0 0 0 0 0 2.4908 -2.8674 1.0682 O 0 0 0 0 0 0 1.3665 -2.9476 0.3247 C 0 0 0 0 0 0 0.8556 -4.0165 -0.0218 O 0 0 0 0 0 0 0.7654 -1.6153 0.0543 C 0 0 0 0 0 0 1.4871 -0.4979 -0.4686 C 0 0 0 0 0 0 2.8554 -0.5738 -0.8429 C 0 0 0 0 0 0 3.5288 0.5508 -1.3533 C 0 0 0 0 0 0 2.8463 1.7680 -1.5046 C 0 0 0 0 0 0 1.4889 1.8499 -1.1498 C 0 0 0 0 0 0 0.7904 0.7398 -0.6382 C 0 0 0 0 0 0 -0.5162 0.9015 -0.3356 N 0 0 0 0 0 0 -1.1683 -0.1667 0.1337 C 0 0 0 0 0 0 -0.6031 -1.4103 0.3378 C 0 0 0 0 0 0 -1.6143 -2.3787 0.9068 C 0 0 0 0 0 0 -2.9483 -1.5951 0.8704 C 0 0 0 0 0 0 -2.6163 -0.1232 0.5294 C 0 0 0 0 0 0 4.6580 -2.8461 2.5999 H 0 0 0 0 0 0 5.1901 -4.4820 2.2256 H 0 0 0 0 0 0 5.1254 -3.2649 0.9538 H 0 0 0 0 0 0 0.9965 -5.2247 1.5313 H 0 0 0 0 0 0 -1.2169 -5.7825 1.9128 H 0 0 0 0 0 0 -2.9131 -6.8340 3.3274 H 0 0 0 0 0 0 -0.0097 -7.2264 6.5135 H 0 0 0 0 0 0 1.6893 -6.1836 5.0982 H 0 0 0 0 0 0 -4.0138 -8.5775 4.5232 H 0 0 0 0 0 0 -4.6468 -8.4058 6.1641 H 0 0 0 0 0 0 -4.4535 -6.9735 5.1474 H 0 0 0 0 0 0 3.4183 -1.4892 -0.7532 H 0 0 0 0 0 0 4.5723 0.4799 -1.6307 H 0 0 0 0 0 0 3.3586 2.6355 -1.8956 H 0 0 0 0 0 0 0.9555 2.7799 -1.2696 H 0 0 0 0 0 0 -1.6752 -3.2936 0.3160 H 0 0 0 0 0 0 -1.3376 -2.6411 1.9291 H 0 0 0 0 0 0 -3.5683 -2.0024 0.0709 H 0 0 0 0 0 0 -3.5168 -1.6916 1.7957 H 0 0 0 0 0 0 -2.7319 0.5249 1.3984 H 0 0 0 0 0 0 -3.2337 0.2646 -0.2812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 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 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03482097 > 2_S_16_4_1_3 > -11.5437 > 9.67773e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03482097-1230 $$$$ ZINC03485425 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.3971 -0.0127 0.4341 C 0 0 0 0 0 0 -0.0015 1.4685 0.4134 C 0 0 0 0 0 0 -1.0031 2.3596 1.1686 C 0 0 0 0 0 0 -0.5883 3.7649 1.1469 N 0 0 0 0 0 0 -1.0169 4.6057 0.1685 C 0 0 0 0 0 0 -1.7497 4.2595 -0.7586 O 0 0 0 0 0 0 -0.5438 6.0304 0.2921 C 0 0 0 0 0 0 -1.0027 7.0018 -0.6264 C 0 0 0 0 0 0 -0.6059 8.3443 -0.5035 C 0 0 0 0 0 0 0.2436 8.7238 0.5485 C 0 0 0 0 0 0 0.7080 7.7622 1.4660 C 0 0 0 0 0 0 0.3433 6.3942 1.3432 C 0 0 0 0 0 0 0.7874 5.3027 2.2684 C 0 0 0 0 0 0 0.3036 4.1052 2.1473 N 0 0 0 0 0 0 1.8214 5.5473 3.3220 C 0 0 0 0 0 0 2.6301 6.4792 3.3101 O 0 0 0 0 0 0 1.8114 4.5779 4.2727 O 0 0 0 0 0 0 2.7422 4.5723 5.3566 C 0 0 1 0 0 0 2.8905 5.5866 5.7333 H 0 0 0 0 0 0 2.1196 3.7442 6.4932 C 0 0 0 0 0 0 4.1102 4.0195 4.8976 C 0 0 0 0 0 0 4.4661 2.8930 5.2404 O 0 0 0 0 0 0 4.8446 4.8407 4.1273 N 0 0 0 0 0 0 6.1206 4.6354 3.5379 C 0 0 0 0 0 0 6.4684 5.4836 2.4533 C 0 0 0 0 0 0 7.7220 5.3691 1.8111 C 0 0 0 0 0 0 8.6135 4.3959 2.2858 C 0 0 0 0 0 0 8.2903 3.5743 3.3447 C 0 0 0 0 0 0 7.0521 3.6662 4.0003 C 0 0 0 0 0 0 9.3274 2.7370 3.6016 O 0 0 0 0 0 0 10.3193 3.0525 2.6589 C 0 0 0 0 0 0 9.8610 4.0997 1.8424 O 0 0 0 0 0 0 0.3306 -0.6164 -0.1088 H 0 0 0 0 0 0 -0.4484 -0.3937 1.4545 H 0 0 0 0 0 0 -1.3704 -0.1676 -0.0326 H 0 0 0 0 0 0 0.9916 1.5812 0.8507 H 0 0 0 0 0 0 0.0776 1.8036 -0.6218 H 0 0 0 0 0 0 -2.0028 2.2434 0.7448 H 0 0 0 0 0 0 -1.0867 2.0253 2.2041 H 0 0 0 0 0 0 -1.6718 6.7160 -1.4268 H 0 0 0 0 0 0 -0.9636 9.0819 -1.2081 H 0 0 0 0 0 0 0.5382 9.7581 0.6556 H 0 0 0 0 0 0 1.3404 8.1209 2.2615 H 0 0 0 0 0 0 1.1825 4.1852 6.8318 H 0 0 0 0 0 0 1.9099 2.7240 6.1687 H 0 0 0 0 0 0 2.7904 3.6867 7.3511 H 0 0 0 0 0 0 4.3625 5.6906 3.8588 H 0 0 0 0 0 0 5.7703 6.2287 2.0995 H 0 0 0 0 0 0 7.9898 6.0078 0.9828 H 0 0 0 0 0 0 6.8464 3.0094 4.8318 H 0 0 0 0 0 0 10.5316 2.1760 2.0455 H 0 0 0 0 0 0 11.2294 3.3609 3.1748 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 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 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 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 20 1 0 0 0 18 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03485425 > 18_S_17_21_20_19 > 56.7765 > 9.82136e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03485425-1231 $$$$ ZINC03486118 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.4640 3.0633 -3.4254 C 0 0 0 0 0 0 4.3282 2.1347 -2.2144 C 0 0 0 0 0 0 5.0056 2.7385 -0.9733 C 0 0 0 0 0 0 2.9323 1.9738 -1.9838 O 0 0 0 0 0 0 2.4703 0.9166 -1.2272 C 0 0 0 0 0 0 1.0831 0.8733 -0.9895 C 0 0 0 0 0 0 0.5091 -0.1654 -0.2314 C 0 0 0 0 0 0 1.3150 -1.1930 0.3055 C 0 0 0 0 0 0 2.7101 -1.1532 0.0699 C 0 0 0 0 0 0 3.2819 -0.1118 -0.6882 C 0 0 0 0 0 0 0.6764 -2.2798 1.1024 C 0 0 0 0 0 0 -0.5171 -2.2968 1.4026 O 0 0 0 0 0 0 1.5394 -3.2499 1.4456 O 0 0 0 0 0 0 1.0846 -4.3500 2.2294 C 0 0 0 0 0 0 2.2174 -5.3632 2.4127 C 0 0 0 0 0 0 2.1311 -6.2001 3.3075 O 0 0 0 0 0 0 3.2409 -5.2746 1.5431 N 0 0 0 0 0 0 4.4280 -6.0487 1.4360 C 0 0 0 0 0 0 5.2041 -5.8759 0.2717 C 0 0 0 0 0 0 6.4001 -6.5966 0.0937 C 0 0 0 0 0 0 6.8522 -7.5007 1.0793 C 0 0 0 0 0 0 6.0778 -7.6661 2.2490 C 0 0 0 0 0 0 4.8796 -6.9491 2.4293 C 0 0 0 0 0 0 8.0034 -8.1888 0.8982 N 0 0 0 0 0 0 8.8694 -8.6557 1.9824 C 0 0 0 0 0 0 8.9062 -10.1948 2.0306 C 0 0 0 0 0 0 9.3418 -10.6995 0.7711 O 0 0 0 0 0 0 8.4657 -10.3119 -0.2841 C 0 0 0 0 0 0 8.3994 -8.7740 -0.3841 C 0 0 0 0 0 0 4.0012 4.0319 -3.2341 H 0 0 0 0 0 0 5.5105 3.2343 -3.6779 H 0 0 0 0 0 0 3.9775 2.6319 -4.3005 H 0 0 0 0 0 0 4.7931 1.1861 -2.4839 H 0 0 0 0 0 0 4.5594 3.6991 -0.7146 H 0 0 0 0 0 0 4.9116 2.0914 -0.1022 H 0 0 0 0 0 0 6.0693 2.9012 -1.1475 H 0 0 0 0 0 0 0.4518 1.6509 -1.3946 H 0 0 0 0 0 0 -0.5593 -0.1689 -0.0651 H 0 0 0 0 0 0 3.3625 -1.9134 0.4726 H 0 0 0 0 0 0 4.3502 -0.1247 -0.8354 H 0 0 0 0 0 0 0.7490 -4.0049 3.2091 H 0 0 0 0 0 0 0.2447 -4.8523 1.7458 H 0 0 0 0 0 0 3.1187 -4.5461 0.8566 H 0 0 0 0 0 0 4.8918 -5.1892 -0.5010 H 0 0 0 0 0 0 6.9784 -6.4317 -0.8027 H 0 0 0 0 0 0 6.3795 -8.3588 3.0194 H 0 0 0 0 0 0 4.3299 -7.1101 3.3437 H 0 0 0 0 0 0 9.8771 -8.2768 1.8066 H 0 0 0 0 0 0 8.5656 -8.2495 2.9471 H 0 0 0 0 0 0 7.9245 -10.6002 2.2815 H 0 0 0 0 0 0 9.5970 -10.5302 2.8043 H 0 0 0 0 0 0 7.4718 -10.7299 -0.1156 H 0 0 0 0 0 0 8.8316 -10.7331 -1.2206 H 0 0 0 0 0 0 7.7054 -8.5035 -1.1797 H 0 0 0 0 0 0 9.3747 -8.3779 -0.6698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03486118 > 14.0094 > 6.25933e-05 > 1 > ZINC03486118-1232 $$$$ ZINC03488923 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 8.7193 -1.4991 1.9450 C 0 0 0 0 0 0 7.5157 -0.6310 2.2482 C 0 0 0 0 0 0 7.6574 0.7677 2.3425 C 0 0 0 0 0 0 6.5397 1.5778 2.6210 C 0 0 0 0 0 0 5.2625 0.9947 2.8000 C 0 0 0 0 0 0 5.1296 -0.4072 2.7130 C 0 0 0 0 0 0 6.2477 -1.2163 2.4344 C 0 0 0 0 0 0 4.0905 1.7378 3.0994 N 0 0 0 0 0 0 3.8274 3.0428 2.9142 C 0 0 0 0 0 0 4.6189 3.8476 2.4246 O 0 0 0 0 0 0 2.4173 3.5079 3.3387 C 0 0 1 0 0 0 2.1697 3.0404 4.2945 H 0 0 0 0 0 0 2.3304 5.0310 3.5323 C 0 0 0 0 0 0 1.4566 3.1445 2.3468 O 0 0 0 0 0 0 0.9849 1.8881 2.2561 C 0 0 0 0 0 0 1.3118 0.9439 2.9810 O 0 0 0 0 0 0 -0.0150 1.6943 1.1090 C 0 0 1 0 0 0 -0.5576 2.6335 0.9877 H 0 0 0 0 0 0 0.6613 1.3408 -0.2465 C 0 0 0 0 0 0 1.7064 2.3778 -0.7058 C 0 0 0 0 0 0 -0.3835 1.1532 -1.3650 C 0 0 0 0 0 0 -0.9667 0.6433 1.4702 N 0 0 2 0 0 0 -2.3832 1.1203 2.2972 S 0 0 0 0 0 0 -3.0537 -0.1149 2.7224 O 0 0 0 0 0 0 -1.9921 2.1488 3.2722 O 0 0 0 0 0 0 -3.3469 1.8867 0.9966 C 0 0 0 0 0 0 -3.5950 3.2734 1.0215 C 0 0 0 0 0 0 -4.3311 3.8672 -0.0239 C 0 0 0 0 0 0 -4.8121 3.0738 -1.0860 C 0 0 0 0 0 0 -4.5603 1.6865 -1.1061 C 0 0 0 0 0 0 -3.8250 1.0905 -0.0616 C 0 0 0 0 0 0 9.6306 -1.0541 2.3456 H 0 0 0 0 0 0 8.6075 -2.4898 2.3866 H 0 0 0 0 0 0 8.8379 -1.6140 0.8674 H 0 0 0 0 0 0 8.6244 1.2292 2.2037 H 0 0 0 0 0 0 6.6887 2.6443 2.6984 H 0 0 0 0 0 0 4.1659 -0.8754 2.8536 H 0 0 0 0 0 0 6.1264 -2.2876 2.3648 H 0 0 0 0 0 0 3.2913 1.1965 3.4066 H 0 0 0 0 0 0 1.3409 5.3240 3.8824 H 0 0 0 0 0 0 3.0591 5.3755 4.2667 H 0 0 0 0 0 0 2.5251 5.5607 2.5989 H 0 0 0 0 0 0 1.1849 0.3904 -0.1263 H 0 0 0 0 0 0 1.2728 3.3759 -0.7777 H 0 0 0 0 0 0 2.5577 2.4326 -0.0265 H 0 0 0 0 0 0 2.1102 2.1226 -1.6861 H 0 0 0 0 0 0 0.0931 0.9184 -2.3171 H 0 0 0 0 0 0 -1.0674 0.3333 -1.1448 H 0 0 0 0 0 0 -0.9818 2.0540 -1.5060 H 0 0 0 0 0 0 -0.4826 -0.0389 2.0550 H 0 0 0 0 0 0 -3.2203 3.8719 1.8393 H 0 0 0 0 0 0 -4.5272 4.9299 -0.0106 H 0 0 0 0 0 0 -5.3774 3.5302 -1.8865 H 0 0 0 0 0 0 -4.9306 1.0800 -1.9203 H 0 0 0 0 0 0 -3.6191 0.0297 -0.0606 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 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 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03488923 > 11_R_14_9_13_12 > 17_R_22_15_19_18 > -35.9077 > 5.64624e-05 > 1 > 11_R_14_9_13_12 > 17_R_22_15_19_18 > 22_R_23_17_50 > 11_R_14_9_13_12 > 17_R_22_15_19_18 > 22_R_23_17_50 > ZINC03488923-1233 $$$$ ZINC03489020 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 3.3091 3.0269 -1.7419 C 0 0 0 0 0 0 2.0161 2.6631 -1.0317 C 0 0 0 0 0 0 1.4594 1.3880 -1.2567 C 0 0 0 0 0 0 0.2590 1.0171 -0.6293 C 0 0 0 0 0 0 -0.3967 1.9221 0.2217 C 0 0 0 0 0 0 0.1498 3.2033 0.4688 C 0 0 0 0 0 0 1.3697 3.5760 -0.1583 C 0 0 0 0 0 0 1.9938 4.9444 0.0989 C 0 0 0 0 0 0 -0.5435 4.1544 1.2666 N 0 0 0 0 0 0 -1.3629 3.9400 2.3118 C 0 0 0 0 0 0 -1.5797 2.8378 2.8132 O 0 0 0 0 0 0 -2.0347 5.1804 2.8965 C 0 0 0 0 0 0 -2.6834 5.8673 1.8366 O 0 0 0 0 0 0 -2.9942 7.1567 1.9616 C 0 0 0 0 0 0 -2.8482 7.8420 2.9726 O 0 0 0 0 0 0 -3.4635 7.7720 0.6359 C 0 0 1 0 0 0 -3.6978 6.9525 -0.0454 H 0 0 0 0 0 0 -4.7417 8.6455 0.7833 C 0 0 0 0 0 0 -5.1722 9.2577 -0.5654 C 0 0 0 0 0 0 -5.9324 7.8709 1.3835 C 0 0 0 0 0 0 -2.3912 8.5760 0.0370 N 0 0 2 0 0 0 -1.0402 7.8005 -0.6847 S 0 0 0 0 0 0 -0.1958 8.8686 -1.2324 O 0 0 0 0 0 0 -0.4911 6.8462 0.2903 O 0 0 0 0 0 0 -1.7670 6.8895 -2.0458 C 0 0 0 0 0 0 -1.4853 5.5183 -2.2047 C 0 0 0 0 0 0 -2.0895 4.8001 -3.2557 C 0 0 0 0 0 0 -2.9732 5.4545 -4.1386 C 0 0 0 0 0 0 -3.2548 6.8264 -3.9735 C 0 0 0 0 0 0 -2.6514 7.5467 -2.9228 C 0 0 0 0 0 0 3.2209 3.9945 -2.2364 H 0 0 0 0 0 0 4.1337 3.0715 -1.0301 H 0 0 0 0 0 0 3.5653 2.2905 -2.5040 H 0 0 0 0 0 0 1.9503 0.6845 -1.9137 H 0 0 0 0 0 0 -0.1658 0.0399 -0.8058 H 0 0 0 0 0 0 -1.3307 1.6188 0.6717 H 0 0 0 0 0 0 1.7228 5.6382 -0.6968 H 0 0 0 0 0 0 1.6830 5.3743 1.0503 H 0 0 0 0 0 0 3.0805 4.8837 0.1412 H 0 0 0 0 0 0 -0.3995 5.1309 1.0235 H 0 0 0 0 0 0 -2.7606 4.8964 3.6599 H 0 0 0 0 0 0 -1.2674 5.7939 3.3733 H 0 0 0 0 0 0 -4.5177 9.4709 1.4619 H 0 0 0 0 0 0 -5.3734 8.4838 -1.3068 H 0 0 0 0 0 0 -6.0773 9.8558 -0.4562 H 0 0 0 0 0 0 -4.4066 9.9173 -0.9746 H 0 0 0 0 0 0 -5.7250 7.5215 2.3955 H 0 0 0 0 0 0 -6.8192 8.5024 1.4473 H 0 0 0 0 0 0 -6.1895 7.0020 0.7767 H 0 0 0 0 0 0 -2.0521 9.2615 0.7105 H 0 0 0 0 0 0 -0.8091 5.0217 -1.5251 H 0 0 0 0 0 0 -1.8738 3.7483 -3.3820 H 0 0 0 0 0 0 -3.4352 4.9021 -4.9450 H 0 0 0 0 0 0 -3.9320 7.3255 -4.6520 H 0 0 0 0 0 0 -2.8576 8.5977 -2.7799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03489020 > 16_R_21_14_18_17 > -40.1346 > 8.9917e-05 > 1 > 16_R_21_14_18_17 > 21_R_22_16_50 > 16_R_21_14_18_17 > 21_R_22_16_50 > ZINC03489020-1234 $$$$ ZINC03489442 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.0113 -7.4740 0.8151 C 0 0 0 0 0 0 3.2734 -6.7959 0.5741 N 0 0 0 0 0 0 3.2710 -5.3971 0.7247 C 0 0 0 0 0 0 2.2215 -4.8306 1.0480 O 0 0 0 0 0 0 4.5598 -4.7125 0.5003 C 0 0 0 0 0 0 5.6638 -5.4597 0.1466 C 0 0 0 0 0 0 5.6024 -6.8491 -0.0133 N 0 0 0 0 0 0 4.3995 -7.5548 0.2235 C 0 0 0 0 0 0 4.3373 -8.7811 0.1055 O 0 0 0 0 0 0 6.7451 -7.6892 -0.3482 C 0 0 0 0 0 0 7.3543 -8.4600 0.8175 C 0 0 0 0 0 0 7.4877 -7.8619 2.0904 C 0 0 0 0 0 0 8.0625 -8.5816 3.1559 C 0 0 0 0 0 0 8.5098 -9.9013 2.9546 C 0 0 0 0 0 0 8.3828 -10.5005 1.6868 C 0 0 0 0 0 0 7.8085 -9.7809 0.6209 C 0 0 0 0 0 0 6.9113 -4.8793 -0.0751 N 0 0 0 0 0 0 4.6603 -3.2140 0.6450 C 0 0 0 0 0 0 5.7259 -2.6337 0.8857 O 0 0 0 0 0 0 3.4009 -2.3452 0.4764 C 0 0 0 0 0 0 3.7618 -0.6064 0.0682 S 0 0 0 0 0 0 2.2221 0.2470 -0.0939 C 0 0 0 0 0 0 0.9902 -0.4018 0.1388 C 0 0 0 0 0 0 -0.2165 0.3118 0.0044 C 0 0 0 0 0 0 -0.2028 1.6717 -0.3589 C 0 0 0 0 0 0 1.0341 2.3195 -0.6149 C 0 0 0 0 0 0 2.2383 1.6048 -0.4677 C 0 0 0 0 0 0 1.0837 3.6410 -0.9973 O 0 0 0 0 0 0 -0.1566 4.1679 -1.4553 C 0 0 0 0 0 0 -1.2763 3.7617 -0.4845 C 0 0 0 0 0 0 -1.3985 2.3436 -0.4663 O 0 0 0 0 0 0 1.7312 -7.2749 1.8509 H 0 0 0 0 0 0 1.2807 -7.0576 0.1195 H 0 0 0 0 0 0 2.0918 -8.5490 0.6569 H 0 0 0 0 0 0 6.4083 -8.3703 -1.1331 H 0 0 0 0 0 0 7.5035 -7.0791 -0.8329 H 0 0 0 0 0 0 7.1503 -6.8498 2.2578 H 0 0 0 0 0 0 8.1598 -8.1215 4.1285 H 0 0 0 0 0 0 8.9489 -10.4544 3.7722 H 0 0 0 0 0 0 8.7234 -11.5140 1.5318 H 0 0 0 0 0 0 7.7108 -10.2510 -0.3470 H 0 0 0 0 0 0 7.0213 -3.9015 0.1958 H 0 0 0 0 0 0 7.7574 -5.4241 0.0113 H 0 0 0 0 0 0 2.8298 -2.3757 1.4042 H 0 0 0 0 0 0 2.7793 -2.7595 -0.3171 H 0 0 0 0 0 0 0.9464 -1.4405 0.4255 H 0 0 0 0 0 0 -1.1591 -0.1817 0.1896 H 0 0 0 0 0 0 3.1796 2.1012 -0.6515 H 0 0 0 0 0 0 -0.0789 5.2537 -1.5135 H 0 0 0 0 0 0 -0.3649 3.8038 -2.4624 H 0 0 0 0 0 0 -1.0695 4.1291 0.5218 H 0 0 0 0 0 0 -2.2267 4.1941 -0.7977 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 17 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 35 1 0 0 0 10 36 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03489442 > 55.7125 > 0.000125204 > 1 > ZINC03489442-1235 $$$$ ZINC03490984 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 15.1268 -4.3886 -0.4118 C 0 0 0 0 0 0 13.9007 -3.5534 -0.2866 C 0 0 0 0 0 0 12.6434 -3.6560 -0.8098 C 0 0 0 0 0 0 11.9789 -2.5171 -0.2760 C 0 0 0 0 0 0 12.7590 -1.7901 0.4998 N 0 0 0 0 0 0 13.9947 -2.4474 0.4989 O 0 0 0 0 0 0 10.6406 -2.1384 -0.5009 N 0 0 0 0 0 0 9.6981 -2.7332 -1.2483 C 0 0 0 0 0 0 9.8698 -3.7661 -1.8922 O 0 0 0 0 0 0 8.3246 -2.0616 -1.2803 C 0 0 0 0 0 0 8.2273 -0.4722 -0.3832 S 0 0 0 0 0 0 6.5140 -0.1185 -0.6161 C 0 0 0 0 0 0 5.6926 -0.8494 -1.3719 N 0 0 0 0 0 0 4.4609 -0.2473 -1.2716 N 0 0 0 0 0 0 4.6388 0.8021 -0.4633 C 0 0 0 0 0 0 5.9139 0.9410 -0.0347 N 0 0 0 0 0 0 6.4975 1.9511 0.8371 C 0 0 0 0 0 0 6.3497 1.5925 2.3021 C 0 0 0 0 0 0 7.3796 1.3673 3.1315 C 0 0 0 0 0 0 3.5320 1.7436 -0.0751 C 0 0 1 0 0 0 3.8389 2.3415 0.7826 H 0 0 0 0 0 0 3.1083 2.6688 -1.2282 C 0 0 0 0 0 0 2.1024 3.5665 -0.7678 O 0 0 0 0 0 0 1.0965 2.9666 -0.0443 C 0 0 0 0 0 0 -0.1024 3.6729 0.1712 C 0 0 0 0 0 0 -1.1557 3.0796 0.8940 C 0 0 0 0 0 0 -1.0120 1.7753 1.4057 C 0 0 0 0 0 0 0.1891 1.0679 1.2038 C 0 0 0 0 0 0 1.2504 1.6606 0.4932 C 0 0 0 0 0 0 2.4174 0.9515 0.3260 O 0 0 0 0 0 0 15.9461 -3.8070 -0.8340 H 0 0 0 0 0 0 15.4412 -4.7578 0.5642 H 0 0 0 0 0 0 14.9502 -5.2472 -1.0594 H 0 0 0 0 0 0 12.2596 -4.4212 -1.4681 H 0 0 0 0 0 0 10.3499 -1.2926 -0.0343 H 0 0 0 0 0 0 7.5986 -2.7574 -0.8580 H 0 0 0 0 0 0 8.0450 -1.9033 -2.3226 H 0 0 0 0 0 0 7.5507 2.0789 0.5843 H 0 0 0 0 0 0 6.0273 2.9153 0.6445 H 0 0 0 0 0 0 5.3410 1.5162 2.6847 H 0 0 0 0 0 0 7.2135 1.1139 4.1689 H 0 0 0 0 0 0 8.4035 1.4299 2.7910 H 0 0 0 0 0 0 2.7334 2.0916 -2.0750 H 0 0 0 0 0 0 3.9598 3.2492 -1.5838 H 0 0 0 0 0 0 -0.2163 4.6694 -0.2294 H 0 0 0 0 0 0 -2.0762 3.6235 1.0501 H 0 0 0 0 0 0 -1.8219 1.3168 1.9547 H 0 0 0 0 0 0 0.3013 0.0689 1.5991 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 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 15 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 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 30 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 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 > ZINC03490984 > 20_S_30_22_15_21 > -14.4163 > 7.15186e-05 > 1 > 20_S_30_22_15_21 > 20_S_30_22_15_21 > ZINC03490984-1236 $$$$ ZINC03491603 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3802 7.2183 1.5200 C 0 0 0 0 0 0 0.7867 6.1229 0.5554 C 0 0 0 0 0 0 0.3979 6.1871 -0.7963 C 0 0 0 0 0 0 0.7812 5.1729 -1.6950 C 0 0 0 0 0 0 1.5546 4.0696 -1.2535 C 0 0 0 0 0 0 1.9239 4.0035 0.1121 C 0 0 0 0 0 0 1.5528 5.0307 1.0055 C 0 0 0 0 0 0 2.6820 2.9191 0.6046 N 0 0 0 0 0 0 2.2543 1.6497 0.6579 C 0 0 0 0 0 0 3.1746 0.9001 1.2527 N 0 0 0 0 0 0 4.1836 1.7941 1.5831 N 0 0 0 0 0 0 3.8826 3.0084 1.2206 N 0 0 0 0 0 0 0.6836 1.0596 0.1126 S 0 0 0 0 0 0 0.0055 0.5963 1.7458 C 0 0 1 0 0 0 0.7961 0.0900 2.3014 H 0 0 0 0 0 0 -0.4085 1.8531 2.5352 C 0 0 0 0 0 0 -1.1424 -0.4249 1.6680 C 0 0 0 0 0 0 -1.8181 -0.6471 2.6704 O 0 0 0 0 0 0 -1.3219 -1.0316 0.4815 N 0 0 0 0 0 0 -2.2685 -2.0129 0.0795 C 0 0 0 0 0 0 -2.0643 -2.6251 -1.1732 C 0 0 0 0 0 0 -2.9610 -3.5989 -1.6520 C 0 0 0 0 0 0 -4.0901 -3.9850 -0.8926 C 0 0 0 0 0 0 -4.2932 -3.3614 0.3607 C 0 0 0 0 0 0 -3.3989 -2.3864 0.8423 C 0 0 0 0 0 0 -4.9549 -4.9258 -1.3546 N 0 0 0 0 0 0 -5.9412 -5.5815 -0.4987 C 0 0 0 0 0 0 -4.9746 -5.3724 -2.7456 C 0 0 0 0 0 0 1.9796 3.0538 -2.0855 O 0 0 0 0 0 0 1.5863 3.0858 -3.4495 C 0 0 0 0 0 0 1.1259 7.3429 2.3059 H 0 0 0 0 0 0 0.2751 8.1736 1.0046 H 0 0 0 0 0 0 -0.5739 6.9742 1.9879 H 0 0 0 0 0 0 -0.1918 7.0196 -1.1536 H 0 0 0 0 0 0 0.4702 5.2700 -2.7237 H 0 0 0 0 0 0 1.8569 4.9710 2.0411 H 0 0 0 0 0 0 -1.1772 2.4162 2.0051 H 0 0 0 0 0 0 -0.8085 1.5937 3.5167 H 0 0 0 0 0 0 0.4386 2.5167 2.7045 H 0 0 0 0 0 0 -0.6559 -0.7401 -0.2195 H 0 0 0 0 0 0 -1.2117 -2.3599 -1.7805 H 0 0 0 0 0 0 -2.7563 -4.0508 -2.6099 H 0 0 0 0 0 0 -5.1458 -3.6094 0.9733 H 0 0 0 0 0 0 -3.6123 -1.9374 1.7997 H 0 0 0 0 0 0 -6.7849 -4.9165 -0.3104 H 0 0 0 0 0 0 -6.3281 -6.4979 -0.9459 H 0 0 0 0 0 0 -5.4997 -5.8577 0.4600 H 0 0 0 0 0 0 -4.8876 -4.5246 -3.4264 H 0 0 0 0 0 0 -4.1470 -6.0562 -2.9381 H 0 0 0 0 0 0 -5.9023 -5.8879 -2.9972 H 0 0 0 0 0 0 1.9859 2.2088 -3.9586 H 0 0 0 0 0 0 0.5006 3.0594 -3.5524 H 0 0 0 0 0 0 1.9782 3.9679 -3.9575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 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 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03491603 > 14_S_13_17_16_15 > 12.9357 > 0.000109931 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03491603-1237 $$$$ ZINC03493847 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.2949 -7.9896 1.5982 C 0 0 0 0 0 0 5.7696 -7.9062 1.4199 C 0 0 0 0 0 0 5.0883 -9.1257 2.0568 C 0 0 0 0 0 0 5.1645 -6.5943 1.9842 C 0 0 0 0 0 0 5.7182 -5.3628 1.3647 N 0 0 0 0 0 0 6.6858 -4.6781 2.0384 C 0 0 0 0 0 0 7.1281 -5.0114 3.1412 O 0 0 0 0 0 0 7.2332 -3.4561 1.3621 C 0 0 0 0 0 0 8.2398 -2.6684 1.9624 C 0 0 0 0 0 0 8.7322 -1.5283 1.2983 C 0 0 0 0 0 0 8.2212 -1.1769 0.0341 C 0 0 0 0 0 0 7.2188 -1.9636 -0.5654 C 0 0 0 0 0 0 6.7206 -3.1040 0.0976 C 0 0 0 0 0 0 5.7141 -3.8589 -0.5059 N 0 0 0 0 0 0 5.2327 -4.9051 0.1003 C 0 0 0 0 0 0 3.8591 -5.9043 -0.6025 S 0 0 0 0 0 0 3.3809 -4.9718 -2.0947 C 0 0 1 0 0 0 4.2880 -4.6227 -2.5889 H 0 0 0 0 0 0 2.6740 -5.9079 -3.0912 C 0 0 0 0 0 0 2.5161 -3.7449 -1.7548 C 0 0 0 0 0 0 1.2914 -3.8192 -1.8356 O 0 0 0 0 0 0 3.1806 -2.6410 -1.3715 N 0 0 0 0 0 0 2.6804 -1.3742 -0.9695 C 0 0 0 0 0 0 1.3987 -0.8886 -1.3223 C 0 0 0 0 0 0 0.9812 0.3864 -0.8948 C 0 0 0 0 0 0 1.8339 1.1924 -0.1186 C 0 0 0 0 0 0 3.1329 0.7261 0.2096 C 0 0 0 0 0 0 3.5417 -0.5539 -0.2096 C 0 0 0 0 0 0 4.0074 1.4975 0.9411 O 0 0 0 0 0 0 3.6533 2.8738 1.0207 C 0 0 0 0 0 0 2.1575 3.0021 1.3487 C 0 0 0 0 0 0 1.3904 2.4268 0.2971 O 0 0 0 0 0 0 7.5775 -7.8901 2.6472 H 0 0 0 0 0 0 7.6828 -8.9437 1.2402 H 0 0 0 0 0 0 7.8106 -7.2077 1.0409 H 0 0 0 0 0 0 5.5700 -7.9589 0.3496 H 0 0 0 0 0 0 4.0109 -9.1090 1.8887 H 0 0 0 0 0 0 5.4685 -10.0567 1.6347 H 0 0 0 0 0 0 5.2561 -9.1579 3.1341 H 0 0 0 0 0 0 5.3210 -6.5900 3.0647 H 0 0 0 0 0 0 4.0767 -6.6086 1.9197 H 0 0 0 0 0 0 8.6335 -2.9383 2.9327 H 0 0 0 0 0 0 9.5014 -0.9250 1.7589 H 0 0 0 0 0 0 8.5985 -0.3025 -0.4761 H 0 0 0 0 0 0 6.8346 -1.6834 -1.5358 H 0 0 0 0 0 0 1.7843 -6.3582 -2.6487 H 0 0 0 0 0 0 2.3594 -5.3684 -3.9855 H 0 0 0 0 0 0 3.3335 -6.7159 -3.4069 H 0 0 0 0 0 0 4.1792 -2.7676 -1.2602 H 0 0 0 0 0 0 0.7182 -1.4748 -1.9217 H 0 0 0 0 0 0 -0.0022 0.7462 -1.1581 H 0 0 0 0 0 0 4.5296 -0.8959 0.0621 H 0 0 0 0 0 0 4.2547 3.3486 1.7959 H 0 0 0 0 0 0 3.8877 3.3717 0.0787 H 0 0 0 0 0 0 1.9232 2.5073 2.2924 H 0 0 0 0 0 0 1.8799 4.0507 1.4556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03493847 > 17_S_16_20_19_18 > 10.2649 > 9.90249e-05 > 1 > 17_S_16_20_19_18 > 17_S_16_20_19_18 > ZINC03493847-1238 $$$$ ZINC03494741 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0801 2.7149 -1.3318 C 0 0 0 0 0 0 2.5963 2.6076 -1.2739 C 0 0 0 0 0 0 1.7393 1.9525 -0.4364 C 0 0 0 0 0 0 0.4597 2.2842 -0.9618 C 0 0 0 0 0 0 0.5316 3.0678 -2.0199 N 0 0 0 0 0 0 1.8993 3.2809 -2.2279 O 0 0 0 0 0 0 -0.7909 1.8643 -0.4666 N 0 0 0 0 0 0 -1.0736 1.0773 0.5830 C 0 0 0 0 0 0 -0.2303 0.5707 1.3199 O 0 0 0 0 0 0 -2.5533 0.8080 0.8596 C 0 0 0 0 0 0 -3.7107 1.6038 -0.3099 S 0 0 0 0 0 0 -5.2357 1.0048 0.3470 C 0 0 0 0 0 0 -5.3400 0.2608 1.4477 N 0 0 0 0 0 0 -6.6838 0.0149 1.5982 N 0 0 0 0 0 0 -7.2888 0.6384 0.5828 C 0 0 0 0 0 0 -6.4196 1.2668 -0.2408 N 0 0 0 0 0 0 -6.6785 2.0240 -1.4603 C 0 0 0 0 0 0 -6.4334 1.2063 -2.7472 C 0 0 0 0 0 0 -7.2210 -0.1152 -2.7790 C 0 0 0 0 0 0 -6.7381 2.0517 -3.9917 C 0 0 0 0 0 0 -8.7360 0.5998 0.4086 C 0 0 0 0 0 0 -9.5004 1.7831 0.4682 C 0 0 0 0 0 0 -10.8975 1.7375 0.2905 C 0 0 0 0 0 0 -11.5501 0.5013 0.0558 C 0 0 0 0 0 0 -10.7784 -0.6768 0.0092 C 0 0 0 0 0 0 -9.3823 -0.6324 0.1881 C 0 0 0 0 0 0 -12.9076 0.3635 -0.1313 O 0 0 0 0 0 0 -13.7166 1.5282 -0.0583 C 0 0 0 0 0 0 4.5448 2.1430 -0.5290 H 0 0 0 0 0 0 4.4558 2.3348 -2.2817 H 0 0 0 0 0 0 4.3940 3.7541 -1.2349 H 0 0 0 0 0 0 1.9864 1.3354 0.4147 H 0 0 0 0 0 0 -1.5907 2.2059 -0.9777 H 0 0 0 0 0 0 -2.7105 -0.2711 0.8412 H 0 0 0 0 0 0 -2.7772 1.1452 1.8724 H 0 0 0 0 0 0 -7.7045 2.3883 -1.4450 H 0 0 0 0 0 0 -6.0479 2.9140 -1.4517 H 0 0 0 0 0 0 -5.3733 0.9503 -2.7862 H 0 0 0 0 0 0 -7.0492 -0.6518 -3.7126 H 0 0 0 0 0 0 -6.9239 -0.7841 -1.9709 H 0 0 0 0 0 0 -8.2942 0.0588 -2.6917 H 0 0 0 0 0 0 -6.1430 2.9657 -4.0039 H 0 0 0 0 0 0 -6.5096 1.5037 -4.9065 H 0 0 0 0 0 0 -7.7896 2.3386 -4.0317 H 0 0 0 0 0 0 -9.0141 2.7294 0.6549 H 0 0 0 0 0 0 -11.4468 2.6650 0.3419 H 0 0 0 0 0 0 -11.2663 -1.6254 -0.1621 H 0 0 0 0 0 0 -8.8039 -1.5448 0.1561 H 0 0 0 0 0 0 -14.7594 1.2518 -0.2142 H 0 0 0 0 0 0 -13.6447 2.0030 0.9212 H 0 0 0 0 0 0 -13.4479 2.2493 -0.8313 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 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 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 17 36 1 0 0 0 17 37 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03494741 > -22.0126 > 7.32871e-05 > 1 > ZINC03494741-1239 $$$$ ZINC03497028 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -5.5913 2.8202 6.4431 C 0 0 0 0 0 0 -4.5161 1.7457 6.6055 C 0 0 0 0 0 0 -3.3729 2.1545 5.8687 O 0 0 0 0 0 0 -2.3350 1.2603 5.7256 C 0 0 0 0 0 0 -2.1381 0.1464 6.5785 C 0 0 0 0 0 0 -1.0457 -0.7205 6.3789 C 0 0 0 0 0 0 -0.1407 -0.4892 5.3259 C 0 0 0 0 0 0 -0.3262 0.6149 4.4730 C 0 0 0 0 0 0 -1.4145 1.4882 4.6778 C 0 0 0 0 0 0 -1.5965 2.5893 3.8189 N 0 0 0 0 0 0 -1.0898 3.8078 4.0367 C 0 0 0 0 0 0 -1.4693 4.6212 3.0586 N 0 0 0 0 0 0 -2.2448 3.8207 2.2293 N 0 0 0 0 0 0 -2.3208 2.6001 2.6785 N 0 0 0 0 0 0 -0.0162 4.2509 5.3669 S 0 0 0 0 0 0 -1.0055 5.6248 6.0379 C 0 0 0 0 0 0 -2.0838 5.1560 7.0118 C 0 0 0 0 0 0 -3.2006 5.6641 6.9699 O 0 0 0 0 0 0 -1.7012 4.2006 7.8772 N 0 0 0 0 0 0 -2.4514 3.5212 8.8723 C 0 0 0 0 0 0 -1.9242 2.3056 9.3557 C 0 0 0 0 0 0 -2.6181 1.5611 10.3279 C 0 0 0 0 0 0 -3.8465 2.0283 10.8408 C 0 0 0 0 0 0 -4.3645 3.2551 10.3764 C 0 0 0 0 0 0 -3.6718 4.0007 9.4035 C 0 0 0 0 0 0 -4.6100 1.2229 11.8826 C 0 0 0 0 0 0 -5.0602 -0.1336 11.3204 C 0 0 0 0 0 0 -3.7993 1.0624 13.1772 C 0 0 0 0 0 0 -5.8601 2.9487 5.3945 H 0 0 0 0 0 0 -6.4937 2.5585 6.9948 H 0 0 0 0 0 0 -5.2387 3.7824 6.8155 H 0 0 0 0 0 0 -4.2773 1.6270 7.6621 H 0 0 0 0 0 0 -4.8887 0.7900 6.2335 H 0 0 0 0 0 0 -2.8097 -0.0562 7.3991 H 0 0 0 0 0 0 -0.9047 -1.5680 7.0347 H 0 0 0 0 0 0 0.6930 -1.1594 5.1704 H 0 0 0 0 0 0 0.3632 0.7919 3.6599 H 0 0 0 0 0 0 -0.3418 6.3049 6.5710 H 0 0 0 0 0 0 -1.4583 6.2037 5.2319 H 0 0 0 0 0 0 -0.7641 3.8613 7.7245 H 0 0 0 0 0 0 -0.9904 1.9220 8.9712 H 0 0 0 0 0 0 -2.2042 0.6265 10.6766 H 0 0 0 0 0 0 -5.2998 3.6350 10.7608 H 0 0 0 0 0 0 -4.1001 4.9363 9.0765 H 0 0 0 0 0 0 -5.5127 1.7807 12.1372 H 0 0 0 0 0 0 -4.2110 -0.7606 11.0486 H 0 0 0 0 0 0 -5.6564 -0.6825 12.0497 H 0 0 0 0 0 0 -5.6734 -0.0003 10.4285 H 0 0 0 0 0 0 -2.8799 0.5003 13.0131 H 0 0 0 0 0 0 -3.5245 2.0351 13.5867 H 0 0 0 0 0 0 -4.3758 0.5369 13.9389 H 0 0 0 0 0 0 1 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 37 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 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 27 1 0 0 0 26 28 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03497028 > 4.70293 > 0.000129197 > 1 > ZINC03497028-1240 $$$$ ZINC03498997 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2244 12.7159 -2.9864 C 0 0 0 0 0 0 -0.0983 12.1121 -2.1290 C 0 0 0 0 0 0 -0.5263 11.7628 -0.7669 N 0 0 0 0 0 0 -0.9966 10.5124 -0.4716 C 0 0 0 0 0 0 -0.9526 9.9898 0.8457 C 0 0 0 0 0 0 -1.4357 8.7017 1.1447 C 0 0 0 0 0 0 -1.9847 7.8889 0.1284 C 0 0 0 0 0 0 -2.0186 8.3871 -1.1877 C 0 0 0 0 0 0 -1.5327 9.6750 -1.4812 C 0 0 0 0 0 0 -2.4830 6.5748 0.3400 N 0 0 0 0 0 0 -2.7903 5.9368 1.4834 C 0 0 0 0 0 0 -2.6824 6.4228 2.6057 O 0 0 0 0 0 0 -3.3108 4.5058 1.3456 C 0 0 0 0 0 0 -3.8688 4.0564 -0.3354 S 0 0 0 0 0 0 -4.4092 2.4015 -0.0160 C 0 0 0 0 0 0 -4.2347 1.7447 1.1257 N 0 0 0 0 0 0 -4.7617 0.4848 0.8865 N 0 0 0 0 0 0 -5.2214 0.3846 -0.3268 N 0 0 0 0 0 0 -5.0252 1.5951 -0.8967 N 0 0 0 0 0 0 -5.3522 1.9294 -2.2319 C 0 0 0 0 0 0 -6.1321 3.0692 -2.5311 C 0 0 0 0 0 0 -6.4574 3.3751 -3.8668 C 0 0 0 0 0 0 -6.0146 2.5393 -4.9122 C 0 0 0 0 0 0 -5.2525 1.3910 -4.6153 C 0 0 0 0 0 0 -4.9267 1.0850 -3.2798 C 0 0 0 0 0 0 -6.3694 2.8651 -6.3485 C 0 0 0 0 0 0 -0.1891 12.7469 0.2781 C 0 0 0 0 0 0 1.2849 12.6317 0.6990 C 0 0 0 0 0 0 -0.5611 14.1950 -0.0842 C 0 0 0 0 0 0 -0.8792 12.8794 -4.0071 H 0 0 0 0 0 0 -2.1015 12.0727 -3.0349 H 0 0 0 0 0 0 -1.5541 13.6794 -2.6020 H 0 0 0 0 0 0 0.7407 12.8071 -2.0953 H 0 0 0 0 0 0 0.3043 11.2257 -2.6209 H 0 0 0 0 0 0 -0.5305 10.5501 1.6638 H 0 0 0 0 0 0 -1.3618 8.3600 2.1656 H 0 0 0 0 0 0 -2.4225 7.7885 -1.9905 H 0 0 0 0 0 0 -1.5890 10.0015 -2.5061 H 0 0 0 0 0 0 -2.6916 6.0384 -0.4892 H 0 0 0 0 0 0 -4.1385 4.3740 2.0439 H 0 0 0 0 0 0 -2.5183 3.8255 1.6591 H 0 0 0 0 0 0 -6.4884 3.7115 -1.7385 H 0 0 0 0 0 0 -7.0532 4.2503 -4.0841 H 0 0 0 0 0 0 -4.9187 0.7373 -5.4088 H 0 0 0 0 0 0 -4.3483 0.1991 -3.0582 H 0 0 0 0 0 0 -7.3101 2.3863 -6.6216 H 0 0 0 0 0 0 -6.4781 3.9409 -6.4900 H 0 0 0 0 0 0 -5.5949 2.5140 -7.0310 H 0 0 0 0 0 0 -0.8031 12.5358 1.1531 H 0 0 0 0 0 0 1.9591 12.8960 -0.1154 H 0 0 0 0 0 0 1.5047 13.2953 1.5355 H 0 0 0 0 0 0 1.5324 11.6180 1.0139 H 0 0 0 0 0 0 -1.6182 14.2737 -0.3385 H 0 0 0 0 0 0 -0.3882 14.8579 0.7638 H 0 0 0 0 0 0 0.0229 14.5853 -0.9171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03498997 > 1.27986 > 0.00012384 > 1 > ZINC03498997-1241 $$$$ ZINC03499729 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.5062 -4.7350 2.6342 C 0 0 0 0 0 0 5.3608 -5.6755 1.4714 C 0 0 0 0 0 0 5.3563 -5.4098 0.0717 C 0 0 0 0 0 0 5.1874 -6.6278 -0.5390 C 0 0 0 0 0 0 5.0899 -7.5494 0.4945 N 0 0 0 0 0 0 5.2057 -6.9665 1.7099 N 0 0 0 0 0 0 4.8868 -8.9910 0.4367 C 0 0 0 0 0 0 3.5029 -9.3528 -0.0830 C 0 0 0 0 0 0 2.3520 -8.7935 0.5132 C 0 0 0 0 0 0 1.0708 -9.1240 0.0313 C 0 0 0 0 0 0 0.9334 -10.0198 -1.0464 C 0 0 0 0 0 0 2.0778 -10.5861 -1.6403 C 0 0 0 0 0 0 3.3596 -10.2552 -1.1591 C 0 0 0 0 0 0 5.0939 -7.0208 -1.9838 C 0 0 0 0 0 0 5.4942 -4.0689 -0.5531 C 0 0 0 0 0 0 5.6091 -3.0220 0.0884 O 0 0 0 0 0 0 5.4685 -4.1064 -1.8992 O 0 0 0 0 0 0 5.5571 -2.9135 -2.6792 C 0 0 0 0 0 0 4.2081 -2.1796 -2.7290 C 0 0 0 0 0 0 3.5415 -2.2220 -3.7607 O 0 0 0 0 0 0 3.8424 -1.5269 -1.6116 N 0 0 0 0 0 0 2.6635 -0.7824 -1.3390 C 0 0 0 0 0 0 1.8284 -0.2377 -2.3439 C 0 0 0 0 0 0 0.6812 0.4985 -1.9909 C 0 0 0 0 0 0 0.3553 0.7051 -0.6382 C 0 0 0 0 0 0 1.2060 0.1916 0.3743 C 0 0 0 0 0 0 2.3458 -0.5536 0.0168 C 0 0 0 0 0 0 0.9373 0.3987 1.7085 O 0 0 0 0 0 0 -0.0101 1.4299 1.9646 C 0 0 0 0 0 0 -1.2129 1.2689 1.0220 C 0 0 0 0 0 0 -0.7815 1.4149 -0.3263 O 0 0 0 0 0 0 4.6973 -4.0049 2.6480 H 0 0 0 0 0 0 5.4875 -5.2665 3.5861 H 0 0 0 0 0 0 6.4480 -4.1894 2.5793 H 0 0 0 0 0 0 5.6659 -9.4261 -0.1892 H 0 0 0 0 0 0 5.0115 -9.4160 1.4339 H 0 0 0 0 0 0 2.4544 -8.1039 1.3403 H 0 0 0 0 0 0 0.1943 -8.6895 0.4897 H 0 0 0 0 0 0 -0.0498 -10.2735 -1.4155 H 0 0 0 0 0 0 1.9714 -11.2760 -2.4650 H 0 0 0 0 0 0 4.2303 -10.6976 -1.6210 H 0 0 0 0 0 0 5.0937 -8.1004 -2.1218 H 0 0 0 0 0 0 4.1767 -6.6320 -2.4264 H 0 0 0 0 0 0 5.9374 -6.6258 -2.5492 H 0 0 0 0 0 0 5.8444 -3.1924 -3.6934 H 0 0 0 0 0 0 6.3393 -2.2470 -2.3107 H 0 0 0 0 0 0 4.4622 -1.6769 -0.8236 H 0 0 0 0 0 0 2.0466 -0.3691 -3.3931 H 0 0 0 0 0 0 0.0428 0.9015 -2.7629 H 0 0 0 0 0 0 2.9754 -0.9470 0.8013 H 0 0 0 0 0 0 -0.3304 1.3645 3.0044 H 0 0 0 0 0 0 0.4592 2.4057 1.8312 H 0 0 0 0 0 0 -1.6846 0.2945 1.1572 H 0 0 0 0 0 0 -1.9676 2.0260 1.2352 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 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 40 1 0 0 0 13 41 1 0 0 0 14 42 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 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03499729 > 1.98997 > 7.64853e-05 > 1 > ZINC03499729-1242 $$$$ ZINC03500119 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.3280 -0.0553 -3.9665 C 0 0 0 0 0 0 -2.7049 -0.5596 -2.6599 C 0 0 0 0 0 0 -1.4293 0.2061 -2.2836 C 0 0 0 0 0 0 -0.8075 -0.3038 -0.9710 C 0 0 0 0 0 0 0.4098 0.4344 -0.6214 N 0 0 0 0 0 0 1.6533 0.0712 -1.0234 C 0 0 0 0 0 0 1.9822 -0.8894 -1.7182 O 0 0 0 0 0 0 2.5866 1.0775 -0.4597 C 0 0 0 0 0 0 3.9822 1.1811 -0.5621 C 0 0 0 0 0 0 4.5959 2.2722 0.1006 C 0 0 0 0 0 0 3.8237 3.2227 0.8376 C 0 0 0 0 0 0 2.4124 3.0734 0.9150 C 0 0 0 0 0 0 1.8366 1.9807 0.2463 C 0 0 0 0 0 0 0.4179 1.5580 0.1387 C 0 0 0 0 0 0 -0.5372 2.1403 0.6504 O 0 0 0 0 0 0 4.4608 4.3764 1.5363 C 0 0 0 0 0 0 3.8404 5.1705 2.2420 O 0 0 0 0 0 0 5.7841 4.4635 1.2947 O 0 0 0 0 0 0 6.5743 5.5090 1.8680 C 0 0 1 0 0 0 5.9932 6.4256 1.9893 H 0 0 0 0 0 0 7.1055 5.0559 3.2414 C 0 0 0 0 0 0 7.7187 5.8604 0.9011 C 0 0 0 0 0 0 8.7001 6.4706 1.3194 O 0 0 0 0 0 0 7.5622 5.4586 -0.3734 N 0 0 0 0 0 0 8.4167 5.6198 -1.4983 C 0 0 0 0 0 0 8.1310 4.8212 -2.6379 C 0 0 0 0 0 0 8.9127 4.9171 -3.8113 C 0 0 0 0 0 0 9.9758 5.8315 -3.8161 C 0 0 0 0 0 0 10.2573 6.6181 -2.7197 C 0 0 0 0 0 0 9.4974 6.5430 -1.5413 C 0 0 0 0 0 0 11.3232 7.4126 -2.9936 O 0 0 0 0 0 0 11.7122 7.0962 -4.3053 C 0 0 0 0 0 0 10.8559 6.1043 -4.8118 O 0 0 0 0 0 0 -4.2312 -0.6164 -4.2084 H 0 0 0 0 0 0 -3.6024 0.9975 -3.8933 H 0 0 0 0 0 0 -2.6367 -0.1647 -4.8027 H 0 0 0 0 0 0 -2.4801 -1.6228 -2.7564 H 0 0 0 0 0 0 -3.4368 -0.4713 -1.8557 H 0 0 0 0 0 0 -1.6619 1.2684 -2.1914 H 0 0 0 0 0 0 -0.7035 0.1156 -3.0936 H 0 0 0 0 0 0 -0.5784 -1.3679 -1.0569 H 0 0 0 0 0 0 -1.5325 -0.2196 -0.1590 H 0 0 0 0 0 0 4.5559 0.4539 -1.1203 H 0 0 0 0 0 0 5.6711 2.3631 0.0415 H 0 0 0 0 0 0 1.7932 3.7699 1.4654 H 0 0 0 0 0 0 7.7266 4.1643 3.1520 H 0 0 0 0 0 0 7.7106 5.8356 3.7060 H 0 0 0 0 0 0 6.2879 4.8301 3.9258 H 0 0 0 0 0 0 6.7257 4.9151 -0.5197 H 0 0 0 0 0 0 7.3086 4.1211 -2.6221 H 0 0 0 0 0 0 8.7023 4.3100 -4.6791 H 0 0 0 0 0 0 9.7512 7.1876 -0.7139 H 0 0 0 0 0 0 12.7388 6.7277 -4.3029 H 0 0 0 0 0 0 11.6506 7.9880 -4.9301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 5 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 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 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03500119 > 19_S_18_22_21_20 > 41.0951 > 9.62812e-05 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC03500119-1243 $$$$ ZINC03501602 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3937 -0.6726 -3.4598 C 0 0 0 0 0 0 0.1332 -0.4957 -3.4408 C 0 0 0 0 0 0 0.5413 0.8981 -3.5815 N 0 0 0 0 0 0 1.0710 1.5382 -4.6508 C 0 0 0 0 0 0 1.3719 2.8154 -4.3928 N 0 0 0 0 0 0 1.0193 3.0339 -3.0834 N 0 0 0 0 0 0 0.5436 1.8691 -2.6455 C 0 0 0 0 0 0 -0.0270 1.5862 -0.9986 S 0 0 0 0 0 0 0.3829 3.2093 -0.2629 C 0 0 0 0 0 0 0.0401 3.3454 1.2209 C 0 0 0 0 0 0 0.4556 4.3212 1.8397 O 0 0 0 0 0 0 -0.7051 2.3627 1.7577 N 0 0 0 0 0 0 -1.1790 2.1935 3.0895 C 0 0 0 0 0 0 -1.6248 0.9062 3.4523 C 0 0 0 0 0 0 -2.1287 0.6499 4.7504 C 0 0 0 0 0 0 -2.1893 1.7088 5.6822 C 0 0 0 0 0 0 -1.7500 3.0081 5.3406 C 0 0 0 0 0 0 -1.2543 3.2431 4.0350 C 0 0 0 0 0 0 -1.8389 3.9838 6.3135 O 0 0 0 0 0 0 -1.2770 5.2598 6.0438 C 0 0 0 0 0 0 -2.6648 1.4563 6.9431 O 0 0 0 0 0 0 -4.0214 1.8286 7.1148 C 0 0 0 0 0 0 -2.5828 -0.5846 5.1690 O 0 0 0 0 0 0 -2.4497 -1.6903 4.2896 C 0 0 0 0 0 0 1.3348 0.9393 -5.9560 C 0 0 0 0 0 0 2.6122 1.0469 -6.5356 C 0 0 0 0 0 0 2.8357 0.4576 -7.7889 C 0 0 0 0 0 0 1.8834 -0.2146 -8.4624 N 0 0 0 0 0 0 0.6589 -0.3080 -7.9127 C 0 0 0 0 0 0 0.3345 0.2464 -6.6646 C 0 0 0 0 0 0 -1.8369 -0.2896 -4.3783 H 0 0 0 0 0 0 -1.6601 -1.7271 -3.3812 H 0 0 0 0 0 0 -1.8674 -0.1548 -2.6254 H 0 0 0 0 0 0 0.5922 -1.0882 -4.2324 H 0 0 0 0 0 0 0.5417 -0.8812 -2.5057 H 0 0 0 0 0 0 1.4504 3.3981 -0.3844 H 0 0 0 0 0 0 -0.1435 3.9958 -0.8047 H 0 0 0 0 0 0 -0.8985 1.6113 1.1113 H 0 0 0 0 0 0 -1.5710 0.1170 2.7194 H 0 0 0 0 0 0 -0.9389 4.2343 3.7555 H 0 0 0 0 0 0 -1.8064 5.7652 5.2352 H 0 0 0 0 0 0 -1.3620 5.8845 6.9328 H 0 0 0 0 0 0 -0.2177 5.1864 5.7932 H 0 0 0 0 0 0 -4.1638 2.9021 6.9853 H 0 0 0 0 0 0 -4.6651 1.3030 6.4080 H 0 0 0 0 0 0 -4.3459 1.5675 8.1219 H 0 0 0 0 0 0 -1.4074 -1.8596 4.0157 H 0 0 0 0 0 0 -2.8088 -2.5902 4.7888 H 0 0 0 0 0 0 -3.0459 -1.5549 3.3864 H 0 0 0 0 0 0 3.4030 1.5828 -6.0302 H 0 0 0 0 0 0 3.8046 0.5235 -8.2617 H 0 0 0 0 0 0 -0.0850 -0.8428 -8.4848 H 0 0 0 0 0 0 -0.6665 0.1543 -6.2746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03501602 > -18.5194 > 8.93506e-05 > 1 > ZINC03501602-1244 $$$$ ZINC03505223 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 6.2834 5.2436 3.7727 C 0 0 0 0 0 0 6.0457 4.0617 2.8174 C 0 0 1 0 0 0 6.8500 4.0694 2.0785 H 0 0 0 0 0 0 6.0590 2.6969 3.5426 C 0 0 0 0 0 0 5.9592 2.6494 4.7671 O 0 0 0 0 0 0 6.1791 1.6143 2.7541 N 0 0 0 0 0 0 6.1350 0.2374 3.0972 C 0 0 0 0 0 0 5.7910 -0.6700 2.0604 C 0 0 0 0 0 0 5.7302 -2.0611 2.3009 C 0 0 0 0 0 0 6.0295 -2.5151 3.5938 C 0 0 0 0 0 0 6.3761 -1.6435 4.6043 C 0 0 0 0 0 0 6.4431 -0.2569 4.3936 C 0 0 0 0 0 0 6.6209 -2.3426 5.7418 O 0 0 0 0 0 0 6.4097 -3.6924 5.4169 C 0 0 0 0 0 0 6.0428 -3.7875 4.0642 O 0 0 0 0 0 0 4.7841 4.2706 2.1806 O 0 0 0 0 0 0 4.4735 3.6656 1.0159 C 0 0 0 0 0 0 5.2432 2.9326 0.3901 O 0 0 0 0 0 0 3.0733 3.9369 0.6097 C 0 0 0 0 0 0 2.0764 2.9492 0.8453 C 0 0 0 0 0 0 2.3447 1.7141 1.4988 C 0 0 0 0 0 0 1.3207 0.7733 1.7100 C 0 0 0 0 0 0 0.0158 1.0501 1.2727 C 0 0 0 0 0 0 -0.2528 2.2696 0.6272 C 0 0 0 0 0 0 0.7582 3.2247 0.4082 C 0 0 0 0 0 0 0.4324 4.3663 -0.2158 N 0 0 0 0 0 0 1.3650 5.3067 -0.4394 C 0 0 0 0 0 0 2.7196 5.1619 -0.0327 C 0 0 0 0 0 0 3.7967 6.2330 -0.3044 C 0 0 0 0 0 0 3.3185 7.6893 -0.3793 C 0 0 0 0 0 0 2.7376 8.0756 -1.7458 C 0 0 0 0 0 0 1.7302 7.0550 -2.2860 C 0 0 0 0 0 0 0.8031 6.5087 -1.1943 C 0 0 0 0 0 0 5.4896 5.3152 4.5176 H 0 0 0 0 0 0 7.2281 5.1340 4.3063 H 0 0 0 0 0 0 6.3152 6.1872 3.2287 H 0 0 0 0 0 0 6.1756 1.8222 1.7622 H 0 0 0 0 0 0 5.5626 -0.3045 1.0692 H 0 0 0 0 0 0 5.4639 -2.7557 1.5182 H 0 0 0 0 0 0 6.7280 0.3886 5.2106 H 0 0 0 0 0 0 5.6131 -4.0979 6.0419 H 0 0 0 0 0 0 7.3263 -4.2577 5.5889 H 0 0 0 0 0 0 3.3293 1.4576 1.8586 H 0 0 0 0 0 0 1.5369 -0.1609 2.2120 H 0 0 0 0 0 0 -0.7766 0.3328 1.4324 H 0 0 0 0 0 0 -1.2522 2.4927 0.2881 H 0 0 0 0 0 0 4.5328 6.2251 0.4976 H 0 0 0 0 0 0 4.3411 5.9663 -1.2116 H 0 0 0 0 0 0 2.6168 7.8960 0.4301 H 0 0 0 0 0 0 4.1691 8.3467 -0.1935 H 0 0 0 0 0 0 2.2595 9.0521 -1.6572 H 0 0 0 0 0 0 3.5417 8.1991 -2.4725 H 0 0 0 0 0 0 1.1318 7.5466 -3.0536 H 0 0 0 0 0 0 2.2350 6.2276 -2.7870 H 0 0 0 0 0 0 0.5186 7.2864 -0.4856 H 0 0 0 0 0 0 -0.1281 6.2053 -1.6764 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 16 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 33 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03505223 > 2_S_16_4_1_3 > -0.703593 > 8.52577e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03505223-1245 $$$$ ZINC03505843 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.6821 2.5387 -0.3352 C 0 0 0 0 0 0 4.6575 1.5787 0.2889 C 0 0 0 0 0 0 5.0873 1.1953 1.7152 C 0 0 0 0 0 0 3.2411 2.1874 0.2421 C 0 0 0 0 0 0 2.1228 1.1962 0.6070 C 0 0 0 0 0 0 0.8144 1.8204 0.4723 N 0 0 0 0 0 0 -0.3395 1.1966 0.7339 C 0 0 0 0 0 0 -0.4039 0.0208 1.0846 O 0 0 0 0 0 0 -1.5818 2.0069 0.4981 C 0 0 0 0 0 0 -1.6085 3.3971 0.7653 C 0 0 0 0 0 0 -2.7923 4.1360 0.5670 C 0 0 0 0 0 0 -3.9591 3.4844 0.1245 C 0 0 0 0 0 0 -3.9431 2.1035 -0.1516 C 0 0 0 0 0 0 -2.7574 1.3667 0.0441 C 0 0 0 0 0 0 -5.4778 4.4195 -0.0760 S 0 0 0 0 0 0 -5.1347 5.7394 -0.6255 O 0 0 0 0 0 0 -6.4703 3.5651 -0.7450 O 0 0 0 0 0 0 -6.0358 4.6714 1.5443 N 0 0 1 0 0 0 -6.6464 3.5660 2.2957 C 0 0 0 0 0 0 -5.5681 2.7496 3.0352 C 0 0 0 0 0 0 -4.4990 3.6094 3.6975 C 0 0 0 0 0 0 -3.5930 3.0189 4.6024 C 0 0 0 0 0 0 -2.5773 3.7931 5.1950 C 0 0 0 0 0 0 -2.4623 5.1614 4.8849 C 0 0 0 0 0 0 -3.3615 5.7561 3.9792 C 0 0 0 0 0 0 -4.3769 4.9845 3.3778 C 0 0 0 0 0 0 -5.3455 5.6406 2.4037 C 0 0 0 0 0 0 5.7391 3.4767 0.2183 H 0 0 0 0 0 0 6.6801 2.0990 -0.3447 H 0 0 0 0 0 0 5.4246 2.7774 -1.3678 H 0 0 0 0 0 0 4.6564 0.6704 -0.3163 H 0 0 0 0 0 0 4.4417 0.4276 2.1415 H 0 0 0 0 0 0 6.1018 0.7949 1.7242 H 0 0 0 0 0 0 5.0678 2.0568 2.3835 H 0 0 0 0 0 0 3.0546 2.5596 -0.7666 H 0 0 0 0 0 0 3.1956 3.0566 0.9001 H 0 0 0 0 0 0 2.2373 0.8425 1.6327 H 0 0 0 0 0 0 2.1691 0.3174 -0.0391 H 0 0 0 0 0 0 0.7648 2.7680 0.1357 H 0 0 0 0 0 0 -0.7330 3.9044 1.1436 H 0 0 0 0 0 0 -2.8221 5.1952 0.7750 H 0 0 0 0 0 0 -4.8429 1.6143 -0.4957 H 0 0 0 0 0 0 -2.7486 0.3026 -0.1498 H 0 0 0 0 0 0 -7.3423 3.9895 3.0208 H 0 0 0 0 0 0 -7.2375 2.9318 1.6338 H 0 0 0 0 0 0 -5.0745 2.0655 2.3469 H 0 0 0 0 0 0 -6.0428 2.1227 3.7910 H 0 0 0 0 0 0 -3.6688 1.9673 4.8399 H 0 0 0 0 0 0 -1.8856 3.3357 5.8876 H 0 0 0 0 0 0 -1.6845 5.7549 5.3432 H 0 0 0 0 0 0 -3.2684 6.8073 3.7473 H 0 0 0 0 0 0 -4.8222 6.3769 1.7926 H 0 0 0 0 0 0 -6.0895 6.1935 2.9779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03505843 > -2.50782 > 0.000110512 > 1 > 18_S_15_27_19 > 18_S_15_27_19 > ZINC03505843-1246 $$$$ ZINC03508464 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.7629 1.4359 -2.1452 C 0 0 0 0 0 0 -2.5054 0.9736 -0.7029 C 0 0 0 0 0 0 -2.1349 -0.5171 -0.6465 C 0 0 0 0 0 0 -1.4495 1.8491 -0.0184 C 0 0 0 0 0 0 -0.1241 1.8073 -0.5091 C 0 0 0 0 0 0 0.8915 2.5818 0.0787 C 0 0 0 0 0 0 0.5908 3.4175 1.1665 C 0 0 0 0 0 0 -0.7230 3.4765 1.6641 C 0 0 0 0 0 0 -1.7527 2.6923 1.0882 C 0 0 0 0 0 0 -3.0932 2.7687 1.5571 N 0 0 0 0 0 0 -3.5656 3.0842 2.7771 C 0 0 0 0 0 0 -2.8670 3.4095 3.7343 O 0 0 0 0 0 0 -5.0834 2.9925 2.9592 C 0 0 0 0 0 0 -5.7212 3.0160 1.6855 O 0 0 0 0 0 0 -6.9685 2.5468 1.5475 C 0 0 0 0 0 0 -7.6703 2.1254 2.4664 O 0 0 0 0 0 0 -7.4652 2.6220 0.0882 C 0 0 2 0 0 0 -7.9053 4.0481 -0.2903 C 0 0 0 0 0 0 -9.4183 4.0550 -0.0137 C 0 0 0 0 0 0 -9.7842 2.5822 -0.1209 C 0 0 0 0 0 0 -10.9458 2.1922 -0.2195 O 0 0 0 0 0 0 -8.6797 1.8237 -0.0864 N 0 0 0 0 0 0 -8.5019 0.5652 -0.7064 C 0 0 0 0 0 0 -9.4379 -0.4832 -0.8106 C 0 0 0 0 0 0 -9.0523 -1.6640 -1.4832 C 0 0 0 0 0 0 -7.7570 -1.7852 -2.0408 C 0 0 0 0 0 0 -6.8293 -0.7257 -1.9347 C 0 0 0 0 0 0 -7.2291 0.4397 -1.2607 C 0 0 0 0 0 0 -6.2372 1.8609 -1.0362 S 0 0 0 0 0 0 -1.8703 1.3492 -2.7649 H 0 0 0 0 0 0 -3.5494 0.8437 -2.6136 H 0 0 0 0 0 0 -3.0823 2.4784 -2.1680 H 0 0 0 0 0 0 -3.4546 1.0556 -0.1781 H 0 0 0 0 0 0 -2.9252 -1.1334 -1.0759 H 0 0 0 0 0 0 -1.2176 -0.7332 -1.1940 H 0 0 0 0 0 0 -1.9897 -0.8422 0.3843 H 0 0 0 0 0 0 0.1237 1.1747 -1.3483 H 0 0 0 0 0 0 1.8998 2.5369 -0.3072 H 0 0 0 0 0 0 1.3654 4.0193 1.6190 H 0 0 0 0 0 0 -0.9220 4.1439 2.4893 H 0 0 0 0 0 0 -3.8067 2.4863 0.9022 H 0 0 0 0 0 0 -5.2979 2.0709 3.5043 H 0 0 0 0 0 0 -5.4339 3.8282 3.5665 H 0 0 0 0 0 0 -7.3854 4.8203 0.2785 H 0 0 0 0 0 0 -7.7154 4.2386 -1.3474 H 0 0 0 0 0 0 -9.9734 4.6597 -0.7310 H 0 0 0 0 0 0 -9.6449 4.4032 0.9945 H 0 0 0 0 0 0 -10.4286 -0.3898 -0.3873 H 0 0 0 0 0 0 -9.7550 -2.4803 -1.5737 H 0 0 0 0 0 0 -7.4772 -2.6938 -2.5543 H 0 0 0 0 0 0 -5.8405 -0.8071 -2.3617 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 1 0 0 0 17 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M END > ZINC03508464 > 17_R_29_22_15_18 > 19.645 > 8.14107e-05 > 1 > 17_R_29_22_15_18 > 17_R_29_22_15_18 > ZINC03508464-1247 $$$$ ZINC03511449 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 9.5902 -2.4680 -4.5984 C 0 0 0 0 0 0 8.8844 -1.1186 -4.3799 C 0 0 1 0 0 0 9.6548 -0.3781 -4.1541 H 0 0 0 0 0 0 8.1007 -0.6449 -5.6269 C 0 0 0 0 0 0 7.9179 -1.4159 -6.5682 O 0 0 0 0 0 0 7.6538 0.6214 -5.5959 N 0 0 0 0 0 0 6.8187 1.3197 -6.5043 C 0 0 0 0 0 0 6.6609 0.9615 -7.8638 C 0 0 0 0 0 0 5.8275 1.7242 -8.7023 C 0 0 0 0 0 0 5.1550 2.8489 -8.1916 C 0 0 0 0 0 0 5.3169 3.2154 -6.8420 C 0 0 0 0 0 0 6.1530 2.4547 -5.9880 C 0 0 0 0 0 0 6.3523 2.7453 -4.6534 O 0 0 0 0 0 0 5.9219 4.0090 -4.1691 C 0 0 0 0 0 0 7.9914 -1.2739 -3.2736 O 0 0 0 0 0 0 7.5619 -0.2076 -2.5657 C 0 0 0 0 0 0 7.9987 0.9333 -2.7250 O 0 0 0 0 0 0 6.4421 -0.5353 -1.6486 C 0 0 0 0 0 0 6.1446 -1.8662 -1.2664 C 0 0 0 0 0 0 5.0411 -2.1400 -0.4315 C 0 0 0 0 0 0 4.2125 -1.0887 0.0085 C 0 0 0 0 0 0 4.5006 0.2327 -0.3828 C 0 0 0 0 0 0 5.6231 0.5154 -1.1806 C 0 0 0 0 0 0 3.4112 1.5691 0.1000 S 0 0 0 0 0 0 4.2009 2.8065 0.1879 O 0 0 0 0 0 0 2.5930 1.1177 1.2353 O 0 0 0 0 0 0 2.3549 1.7259 -1.2698 N 0 0 0 0 0 0 1.2881 0.7287 -1.4842 C 0 0 0 0 0 0 1.6623 -0.2647 -2.5990 C 0 0 0 0 0 0 2.0341 0.4694 -3.8925 C 0 0 0 0 0 0 3.1758 1.4544 -3.6187 C 0 0 0 0 0 0 2.8171 2.4322 -2.4827 C 0 0 0 0 0 0 10.1644 -2.7569 -3.7186 H 0 0 0 0 0 0 8.8712 -3.2620 -4.8042 H 0 0 0 0 0 0 10.2783 -2.4184 -5.4431 H 0 0 0 0 0 0 7.8173 1.1189 -4.7268 H 0 0 0 0 0 0 7.1755 0.1109 -8.2851 H 0 0 0 0 0 0 5.7084 1.4452 -9.7394 H 0 0 0 0 0 0 4.5155 3.4335 -8.8372 H 0 0 0 0 0 0 4.7848 4.0833 -6.4848 H 0 0 0 0 0 0 6.2301 4.1177 -3.1290 H 0 0 0 0 0 0 6.3706 4.8264 -4.7353 H 0 0 0 0 0 0 4.8364 4.1037 -4.2003 H 0 0 0 0 0 0 6.7586 -2.6870 -1.6110 H 0 0 0 0 0 0 4.8221 -3.1575 -0.1403 H 0 0 0 0 0 0 3.3513 -1.2859 0.6306 H 0 0 0 0 0 0 5.8173 1.5405 -1.4654 H 0 0 0 0 0 0 0.3710 1.2561 -1.7492 H 0 0 0 0 0 0 1.0748 0.1986 -0.5551 H 0 0 0 0 0 0 0.8276 -0.9419 -2.7836 H 0 0 0 0 0 0 2.4957 -0.8903 -2.2791 H 0 0 0 0 0 0 2.3296 -0.2448 -4.6618 H 0 0 0 0 0 0 1.1659 1.0058 -4.2772 H 0 0 0 0 0 0 4.0824 0.9036 -3.3728 H 0 0 0 0 0 0 3.4057 2.0125 -4.5270 H 0 0 0 0 0 0 2.0215 3.1013 -2.8120 H 0 0 0 0 0 0 3.6684 3.0702 -2.2445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC03511449 > 2_S_15_4_1_3 > -17.9327 > 0.000100475 > 1 > 2_S_15_4_1_3 > 2_S_15_4_1_3 > ZINC03511449-1248 $$$$ ZINC03514151 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.0699 4.6848 1.5415 C 0 0 0 0 0 0 3.9515 4.3304 0.0477 C 0 0 0 0 0 0 5.1504 3.4698 -0.3919 C 0 0 0 0 0 0 3.9656 5.6392 -0.7664 C 0 0 0 0 0 0 2.6613 3.5697 -0.1950 C 0 0 0 0 0 0 1.5646 3.9138 -1.0375 C 0 0 0 0 0 0 0.6949 2.8740 -0.8628 C 0 0 0 0 0 0 1.2441 1.9773 0.0339 N 0 0 0 0 0 0 2.4631 2.4099 0.4235 N 0 0 0 0 0 0 0.7343 0.7566 0.5350 C 0 0 0 0 0 0 -0.5916 0.6753 1.0120 C 0 0 0 0 0 0 -1.0964 -0.5470 1.4971 C 0 0 0 0 0 0 -0.2733 -1.6896 1.5215 C 0 0 0 0 0 0 1.0572 -1.6083 1.0666 C 0 0 0 0 0 0 1.5607 -0.3869 0.5772 C 0 0 0 0 0 0 -0.4939 2.6695 -1.4874 N 0 0 0 0 0 0 -1.2656 3.5592 -2.1361 C 0 0 0 0 0 0 -1.0120 4.7597 -2.2228 O 0 0 0 0 0 0 -2.5435 3.0215 -2.7996 C 0 0 0 0 0 0 -3.5053 2.6152 -1.8246 O 0 0 0 0 0 0 -3.4251 1.4057 -1.2324 C 0 0 0 0 0 0 -2.5371 0.5918 -1.4905 O 0 0 0 0 0 0 -4.4824 1.1689 -0.2228 C 0 0 0 0 0 0 -5.4391 2.0870 0.0537 C 0 0 0 0 0 0 -6.4481 1.8849 0.9645 O 0 0 0 0 0 0 -6.5706 0.5426 1.4246 C 0 0 0 0 0 0 -5.1827 -0.0756 1.6594 C 0 0 0 0 0 0 -4.4037 -0.0188 0.4685 O 0 0 0 0 0 0 4.0910 3.7869 2.1605 H 0 0 0 0 0 0 4.9796 5.2477 1.7501 H 0 0 0 0 0 0 3.2220 5.2857 1.8717 H 0 0 0 0 0 0 5.0764 3.2005 -1.4459 H 0 0 0 0 0 0 6.0952 3.9935 -0.2464 H 0 0 0 0 0 0 5.2000 2.5408 0.1775 H 0 0 0 0 0 0 3.1338 6.2883 -0.4899 H 0 0 0 0 0 0 4.8856 6.2006 -0.6020 H 0 0 0 0 0 0 3.8901 5.4433 -1.8366 H 0 0 0 0 0 0 1.4473 4.7807 -1.6705 H 0 0 0 0 0 0 -1.2250 1.5497 1.0105 H 0 0 0 0 0 0 -2.1160 -0.6077 1.8481 H 0 0 0 0 0 0 -0.6610 -2.6271 1.8933 H 0 0 0 0 0 0 1.6930 -2.4812 1.0922 H 0 0 0 0 0 0 2.5822 -0.3217 0.2303 H 0 0 0 0 0 0 -0.8678 1.7286 -1.4253 H 0 0 0 0 0 0 -2.9885 3.8151 -3.4007 H 0 0 0 0 0 0 -2.2982 2.2152 -3.4936 H 0 0 0 0 0 0 -5.5310 3.0474 -0.4343 H 0 0 0 0 0 0 -7.1249 -0.0399 0.6873 H 0 0 0 0 0 0 -7.1539 0.5320 2.3455 H 0 0 0 0 0 0 -5.2760 -1.1147 1.9754 H 0 0 0 0 0 0 -4.6598 0.4559 2.4558 H 0 0 0 0 0 0 1 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 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03514151 > -16.1901 > 0.000137453 > 1 > ZINC03514151-1249 $$$$ ZINC03517731 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.2567 5.0319 10.4097 C 0 0 0 0 0 0 1.5194 4.5193 9.1714 C 0 0 0 0 0 0 2.2382 4.9353 8.0197 O 0 0 0 0 0 0 1.7499 4.5817 6.7807 C 0 0 0 0 0 0 2.4822 5.0180 5.6594 C 0 0 0 0 0 0 2.0592 4.7036 4.3534 C 0 0 0 0 0 0 0.8957 3.9340 4.1445 C 0 0 0 0 0 0 0.1474 3.5064 5.2656 C 0 0 0 0 0 0 0.5718 3.8226 6.5717 C 0 0 0 0 0 0 0.4507 3.6183 2.7457 C 0 0 0 0 0 0 0.6903 4.3778 1.8091 O 0 0 0 0 0 0 -0.1658 2.4446 2.5930 N 0 0 0 0 0 0 -0.7511 1.9250 1.3642 C 0 0 1 0 0 0 -0.9597 2.7675 0.7008 H 0 0 0 0 0 0 0.2263 0.9604 0.6332 C 0 0 0 0 0 0 0.7001 -0.2164 1.5100 C 0 0 0 0 0 0 1.4357 1.6955 0.0284 C 0 0 0 0 0 0 -2.1166 1.3085 1.7034 C 0 0 0 0 0 0 -2.3207 0.8938 2.8459 O 0 0 0 0 0 0 -3.0023 1.2468 0.6942 N 0 0 0 0 0 0 -4.3286 0.7351 0.6859 C 0 0 0 0 0 0 -4.9060 0.4580 -0.5710 C 0 0 0 0 0 0 -6.2219 -0.0363 -0.6655 C 0 0 0 0 0 0 -6.9919 -0.2564 0.5006 C 0 0 0 0 0 0 -6.4163 0.0334 1.7575 C 0 0 0 0 0 0 -5.1007 0.5270 1.8531 C 0 0 0 0 0 0 -8.3884 -0.7783 0.4425 C 0 0 0 0 0 0 -9.0849 -0.9666 1.4383 O 0 0 0 0 0 0 -8.9739 -1.0927 -0.9298 C 0 0 0 0 0 0 2.3253 6.1198 10.3993 H 0 0 0 0 0 0 1.7402 4.7362 11.3228 H 0 0 0 0 0 0 3.2703 4.6328 10.4522 H 0 0 0 0 0 0 0.5060 4.9236 9.1546 H 0 0 0 0 0 0 1.4545 3.4307 9.2076 H 0 0 0 0 0 0 3.3778 5.6041 5.8051 H 0 0 0 0 0 0 2.6316 5.0542 3.5059 H 0 0 0 0 0 0 -0.7644 2.9409 5.1363 H 0 0 0 0 0 0 -0.0289 3.4742 7.3976 H 0 0 0 0 0 0 -0.3569 1.8929 3.4164 H 0 0 0 0 0 0 -0.3188 0.5279 -0.2074 H 0 0 0 0 0 0 1.2924 0.1273 2.3588 H 0 0 0 0 0 0 -0.1390 -0.7909 1.9040 H 0 0 0 0 0 0 1.3217 -0.9056 0.9378 H 0 0 0 0 0 0 2.0362 1.0270 -0.5889 H 0 0 0 0 0 0 1.1213 2.5291 -0.6006 H 0 0 0 0 0 0 2.0895 2.0991 0.8021 H 0 0 0 0 0 0 -2.6585 1.5779 -0.1926 H 0 0 0 0 0 0 -4.3425 0.6160 -1.4791 H 0 0 0 0 0 0 -6.6237 -0.2404 -1.6468 H 0 0 0 0 0 0 -6.9867 -0.1206 2.6635 H 0 0 0 0 0 0 -4.7120 0.7450 2.8366 H 0 0 0 0 0 0 -8.3747 -1.8502 -1.4338 H 0 0 0 0 0 0 -9.9898 -1.4730 -0.8241 H 0 0 0 0 0 0 -9.0063 -0.1934 -1.5438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 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 17 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03517731 > 13_S_12_18_15_14 > -5.74837 > 6.21881e-05 > 1 > 13_S_12_18_15_14 > 13_S_12_18_15_14 > ZINC03517731-1250 $$$$ ZINC03518042 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -9.2956 -2.4294 2.3096 C 0 0 0 0 0 0 -8.1490 -3.4218 2.5246 C 0 0 0 0 0 0 -6.9353 -2.7076 2.6912 O 0 0 0 0 0 0 -5.8041 -3.3955 2.8905 C 0 0 0 0 0 0 -5.7082 -4.6206 2.9433 O 0 0 0 0 0 0 -4.8410 -2.4746 3.0120 N 0 0 0 0 0 0 -3.5276 -2.6646 3.2170 C 0 0 0 0 0 0 -2.9637 -3.7503 3.3343 O 0 0 0 0 0 0 -2.6952 -1.3928 3.2984 C 0 0 0 0 0 0 -2.7174 -0.4506 1.7439 S 0 0 0 0 0 0 -1.5732 0.8216 2.1722 C 0 0 0 0 0 0 -1.2930 1.1799 3.4259 N 0 0 0 0 0 0 -0.3863 2.2080 3.3203 N 0 0 0 0 0 0 -0.1842 2.3856 2.0116 C 0 0 0 0 0 0 -0.9088 1.5408 1.2459 N 0 0 0 0 0 0 -0.9750 1.4538 -0.2062 C 0 0 0 0 0 0 -1.9211 2.4976 -0.7717 C 0 0 0 0 0 0 -1.4148 3.7456 -1.2224 C 0 0 0 0 0 0 -2.2836 4.7344 -1.7375 C 0 0 0 0 0 0 -3.6544 4.4384 -1.7894 C 0 0 0 0 0 0 -4.1498 3.2263 -1.3563 C 0 0 0 0 0 0 -3.3095 2.2275 -0.8405 C 0 0 0 0 0 0 -5.4968 3.2018 -1.5159 O 0 0 0 0 0 0 -5.8400 4.4470 -2.0689 C 0 0 0 0 0 0 -4.6747 5.2137 -2.2350 O 0 0 0 0 0 0 0.7183 3.4085 1.4998 C 0 0 0 0 0 0 1.8858 3.0475 0.7936 C 0 0 0 0 0 0 2.7406 4.0450 0.2841 C 0 0 0 0 0 0 2.4332 5.4051 0.4838 C 0 0 0 0 0 0 1.2750 5.7685 1.1984 C 0 0 0 0 0 0 0.4208 4.7712 1.7086 C 0 0 0 0 0 0 -9.4004 -1.7602 3.1638 H 0 0 0 0 0 0 -9.1258 -1.8201 1.4217 H 0 0 0 0 0 0 -10.2417 -2.9547 2.1786 H 0 0 0 0 0 0 -8.0676 -4.0948 1.6696 H 0 0 0 0 0 0 -8.3411 -4.0349 3.4065 H 0 0 0 0 0 0 -5.1475 -1.5217 2.9293 H 0 0 0 0 0 0 -1.6646 -1.6559 3.5414 H 0 0 0 0 0 0 -3.0663 -0.7737 4.1157 H 0 0 0 0 0 0 -1.2972 0.4560 -0.5047 H 0 0 0 0 0 0 0.0228 1.5842 -0.6238 H 0 0 0 0 0 0 -0.3556 3.9556 -1.1699 H 0 0 0 0 0 0 -1.9094 5.6880 -2.0793 H 0 0 0 0 0 0 -3.7234 1.2871 -0.5088 H 0 0 0 0 0 0 -6.3205 4.2980 -3.0367 H 0 0 0 0 0 0 -6.5278 4.9673 -1.4013 H 0 0 0 0 0 0 2.1296 2.0052 0.6473 H 0 0 0 0 0 0 3.6353 3.7678 -0.2549 H 0 0 0 0 0 0 3.0904 6.1706 0.0962 H 0 0 0 0 0 0 1.0427 6.8117 1.3587 H 0 0 0 0 0 0 -0.4678 5.0482 2.2584 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 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 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03518042 > -14.3073 > 7.42175e-05 > 1 > ZINC03518042-1251 $$$$ ZINC03518615 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 10.6736 -2.2724 -3.9939 C 0 0 0 0 0 0 11.1672 -2.4065 -2.5504 C 0 0 0 0 0 0 10.0847 -2.2036 -1.6564 O 0 0 0 0 0 0 10.3192 -2.2504 -0.3407 C 0 0 0 0 0 0 11.4044 -2.4885 0.1864 O 0 0 0 0 0 0 9.1493 -1.9780 0.2482 N 0 0 0 0 0 0 8.8825 -1.9074 1.5638 C 0 0 0 0 0 0 9.6817 -2.1168 2.4744 O 0 0 0 0 0 0 7.4553 -1.5122 1.9222 C 0 0 0 0 0 0 6.5473 -2.3864 1.2604 O 0 0 0 0 0 0 5.2786 -1.9997 1.0790 C 0 0 0 0 0 0 4.8387 -0.9045 1.4252 O 0 0 0 0 0 0 4.4774 -3.0180 0.3434 C 0 0 0 0 0 0 4.5241 -4.3607 0.7850 C 0 0 0 0 0 0 3.7279 -5.3458 0.1710 C 0 0 0 0 0 0 2.8727 -4.9986 -0.8899 C 0 0 0 0 0 0 2.8314 -3.6704 -1.3537 C 0 0 0 0 0 0 3.6435 -2.6763 -0.7630 C 0 0 0 0 0 0 3.6216 -1.3121 -1.3716 C 0 0 0 0 0 0 2.5779 -0.6758 -1.5049 O 0 0 0 0 0 0 4.9368 -0.7855 -1.8361 C 0 0 0 0 0 0 5.9206 -1.6523 -2.3674 C 0 0 0 0 0 0 7.1753 -1.1494 -2.7566 C 0 0 0 0 0 0 7.4660 0.2193 -2.6150 C 0 0 0 0 0 0 6.4864 1.0943 -2.0770 C 0 0 0 0 0 0 5.2223 0.5916 -1.7139 C 0 0 0 0 0 0 6.7467 2.4330 -1.8982 O 0 0 0 0 0 0 8.1272 2.7773 -1.9436 C 0 0 0 0 0 0 8.7897 2.0889 -3.1472 C 0 0 0 0 0 0 8.7073 0.6764 -2.9915 O 0 0 0 0 0 0 10.2554 -1.2818 -4.1747 H 0 0 0 0 0 0 11.4929 -2.4211 -4.6973 H 0 0 0 0 0 0 9.9041 -3.0113 -4.2170 H 0 0 0 0 0 0 11.9507 -1.6730 -2.3530 H 0 0 0 0 0 0 11.5980 -3.3959 -2.3894 H 0 0 0 0 0 0 8.3829 -1.7979 -0.3774 H 0 0 0 0 0 0 7.3166 -0.4685 1.6318 H 0 0 0 0 0 0 7.3094 -1.5746 3.0017 H 0 0 0 0 0 0 5.1552 -4.6381 1.6182 H 0 0 0 0 0 0 3.7617 -6.3665 0.5251 H 0 0 0 0 0 0 2.2521 -5.7527 -1.3530 H 0 0 0 0 0 0 2.1830 -3.4156 -2.1813 H 0 0 0 0 0 0 5.7191 -2.7088 -2.4814 H 0 0 0 0 0 0 7.9174 -1.8152 -3.1707 H 0 0 0 0 0 0 4.4796 1.2625 -1.3041 H 0 0 0 0 0 0 8.2183 3.8604 -2.0272 H 0 0 0 0 0 0 8.6133 2.4827 -1.0124 H 0 0 0 0 0 0 8.3074 2.3881 -4.0790 H 0 0 0 0 0 0 9.8389 2.3756 -3.2194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03518615 > -21.1751 > 0.000110383 > 1 > ZINC03518615-1252 $$$$ ZINC03520351 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.3816 2.5082 -2.3387 C 0 0 0 0 0 0 1.2191 3.2797 -1.0596 C 0 0 0 0 0 0 0.9138 2.8257 0.2556 C 0 0 0 0 0 0 0.8919 3.9524 1.0422 C 0 0 0 0 0 0 1.1218 5.0141 0.1754 N 0 0 0 0 0 0 1.3635 4.5920 -1.0860 N 0 0 0 0 0 0 1.1756 6.4496 0.4344 C 0 0 0 0 0 0 -0.0930 6.9930 1.0854 C 0 0 0 0 0 0 -0.0289 7.5003 2.4033 C 0 0 0 0 0 0 -1.1825 8.0017 3.0357 C 0 0 0 0 0 0 -2.4113 8.0094 2.3510 C 0 0 0 0 0 0 -2.4806 7.5232 1.0321 C 0 0 0 0 0 0 -1.3297 7.0209 0.3936 C 0 0 0 0 0 0 -1.4743 6.4677 -1.2362 Cl 0 0 0 0 0 0 0.6696 4.1552 2.5115 C 0 0 0 0 0 0 0.6673 1.4102 0.6367 C 0 0 0 0 0 0 0.7479 0.4647 -0.1511 O 0 0 0 0 0 0 0.3196 1.2590 1.9281 O 0 0 0 0 0 0 0.0088 -0.0249 2.4709 C 0 0 0 0 0 0 -1.4199 -0.4537 2.1027 C 0 0 0 0 0 0 -2.2931 -0.4305 2.9672 O 0 0 0 0 0 0 -1.6199 -0.8324 0.8281 N 0 0 0 0 0 0 -2.8125 -1.2611 0.1865 C 0 0 0 0 0 0 -2.8381 -1.1902 -1.2315 C 0 0 0 0 0 0 -3.9729 -1.6096 -1.9619 C 0 0 0 0 0 0 -5.0687 -2.1052 -1.2403 C 0 0 0 0 0 0 -5.0506 -2.1880 0.1358 C 0 0 0 0 0 0 -3.9368 -1.7779 0.8862 C 0 0 0 0 0 0 -6.2258 -2.7069 0.5743 O 0 0 0 0 0 0 -6.9955 -2.9422 -0.5765 C 0 0 0 0 0 0 -6.2553 -2.5662 -1.7095 O 0 0 0 0 0 0 0.4648 1.9762 -2.5914 H 0 0 0 0 0 0 1.6228 3.1644 -3.1756 H 0 0 0 0 0 0 2.1825 1.7742 -2.2531 H 0 0 0 0 0 0 2.0461 6.6490 1.0590 H 0 0 0 0 0 0 1.3420 6.9811 -0.5042 H 0 0 0 0 0 0 0.9085 7.5044 2.9402 H 0 0 0 0 0 0 -1.1247 8.3826 4.0457 H 0 0 0 0 0 0 -3.2988 8.3941 2.8323 H 0 0 0 0 0 0 -3.4210 7.5383 0.5008 H 0 0 0 0 0 0 1.1825 5.0448 2.8718 H 0 0 0 0 0 0 -0.3932 4.2610 2.7300 H 0 0 0 0 0 0 1.0593 3.3247 3.0974 H 0 0 0 0 0 0 0.7270 -0.7832 2.1532 H 0 0 0 0 0 0 0.0893 0.0380 3.5565 H 0 0 0 0 0 0 -0.8159 -0.6981 0.2256 H 0 0 0 0 0 0 -1.9858 -0.8052 -1.7729 H 0 0 0 0 0 0 -4.0002 -1.5527 -3.0398 H 0 0 0 0 0 0 -3.9626 -1.8706 1.9612 H 0 0 0 0 0 0 -7.9135 -2.3552 -0.5278 H 0 0 0 0 0 0 -7.2475 -4.0015 -0.6378 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 35 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 40 1 0 0 0 13 14 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 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 31 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03520351 > 5.60199 > 8.72277e-05 > 1 > ZINC03520351-1253 $$$$ ZINC03523797 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.1993 -8.9038 -1.2424 C 0 0 0 0 0 0 -6.3743 -8.0258 -1.2148 N 0 0 0 0 0 0 -6.8437 -7.5690 -2.5283 C 0 0 0 0 0 0 -6.5669 -6.9672 0.1397 S 0 0 0 0 0 0 -6.2104 -7.7318 1.3438 O 0 0 0 0 0 0 -7.8849 -6.3295 0.0116 O 0 0 0 0 0 0 -5.3055 -5.7244 -0.1415 C 0 0 0 0 0 0 -4.0618 -5.8292 0.5096 C 0 0 0 0 0 0 -3.0729 -4.8529 0.2810 C 0 0 0 0 0 0 -3.3315 -3.7779 -0.5944 C 0 0 0 0 0 0 -4.5838 -3.6662 -1.2498 C 0 0 0 0 0 0 -5.5700 -4.6513 -1.0131 C 0 0 0 0 0 0 -4.8913 -2.5479 -2.1837 C 0 0 0 0 0 0 -5.9078 -2.4996 -2.8751 O 0 0 0 0 0 0 -3.9474 -1.5950 -2.1830 O 0 0 0 0 0 0 -4.0837 -0.4693 -3.0459 C 0 0 0 0 0 0 -2.9213 0.4994 -2.8186 C 0 0 0 0 0 0 -2.5945 1.2620 -3.7243 O 0 0 0 0 0 0 -2.3443 0.4551 -1.6036 N 0 0 0 0 0 0 -1.2614 1.2043 -1.0684 C 0 0 0 0 0 0 -0.4010 2.0251 -1.8504 C 0 0 0 0 0 0 0.6652 2.7316 -1.2521 C 0 0 0 0 0 0 0.8595 2.6020 0.1324 C 0 0 0 0 0 0 0.0297 1.7987 0.9013 C 0 0 0 0 0 0 -1.0360 1.0875 0.3244 C 0 0 0 0 0 0 0.4321 1.8153 2.3507 C 0 0 0 0 0 0 1.5177 2.9166 2.4191 C 0 0 0 0 0 0 1.9243 3.2602 0.9658 C 0 0 0 0 0 0 -5.0674 -9.3883 -0.2739 H 0 0 0 0 0 0 -5.3169 -9.6862 -1.9924 H 0 0 0 0 0 0 -4.2994 -8.3305 -1.4665 H 0 0 0 0 0 0 -6.1541 -6.8372 -2.9495 H 0 0 0 0 0 0 -6.9342 -8.4069 -3.2197 H 0 0 0 0 0 0 -7.8271 -7.1050 -2.4390 H 0 0 0 0 0 0 -3.8771 -6.6565 1.1800 H 0 0 0 0 0 0 -2.1156 -4.9297 0.7771 H 0 0 0 0 0 0 -2.5523 -3.0469 -0.7590 H 0 0 0 0 0 0 -6.5381 -4.5942 -1.4919 H 0 0 0 0 0 0 -5.0199 0.0579 -2.8536 H 0 0 0 0 0 0 -4.0878 -0.7887 -4.0898 H 0 0 0 0 0 0 -2.7685 -0.2129 -0.9796 H 0 0 0 0 0 0 -0.5321 2.1274 -2.9166 H 0 0 0 0 0 0 1.3147 3.3550 -1.8490 H 0 0 0 0 0 0 -1.6673 0.4702 0.9463 H 0 0 0 0 0 0 -0.4174 2.0332 2.9989 H 0 0 0 0 0 0 0.8393 0.8410 2.6230 H 0 0 0 0 0 0 1.0724 3.8061 2.8666 H 0 0 0 0 0 0 2.3671 2.6384 3.0434 H 0 0 0 0 0 0 2.8950 2.8321 0.7133 H 0 0 0 0 0 0 1.9601 4.3359 0.7899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 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 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03523797 > -4.51334 > 0.000127319 > 1 > ZINC03523797-1254 $$$$ ZINC03525005 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.7651 -3.1471 2.2342 C 0 0 0 0 0 0 -4.0654 -3.5460 0.8546 N 0 0 0 0 0 0 -3.0012 -4.2964 0.1778 C 0 0 0 0 0 0 -5.0571 -2.4970 -0.0983 S 0 0 0 0 0 0 -6.1428 -2.0178 0.7694 O 0 0 0 0 0 0 -5.3479 -3.1968 -1.3578 O 0 0 0 0 0 0 -3.9598 -1.1233 -0.4493 C 0 0 0 0 0 0 -3.1055 -1.1804 -1.5662 C 0 0 0 0 0 0 -2.2317 -0.1080 -1.8340 C 0 0 0 0 0 0 -2.2103 1.0232 -0.9816 C 0 0 0 0 0 0 -3.0881 1.0780 0.1234 C 0 0 0 0 0 0 -3.9597 0.0043 0.3935 C 0 0 0 0 0 0 -1.3684 2.1423 -1.2035 N 0 0 0 0 0 0 -0.1687 2.1946 -1.8071 C 0 0 0 0 0 0 0.3888 1.2294 -2.3225 O 0 0 0 0 0 0 0.5285 3.5618 -1.8306 C 0 0 0 0 0 0 0.0629 4.4692 -0.7177 C 0 0 0 0 0 0 -0.5491 5.6950 -0.8534 C 0 0 0 0 0 0 -0.8563 6.2598 0.3552 O 0 0 0 0 0 0 -0.4120 5.3871 1.3254 C 0 0 0 0 0 0 0.1777 4.2503 0.6996 C 0 0 0 0 0 0 0.6888 3.2302 1.5407 C 0 0 0 0 0 0 0.5896 3.3802 2.9381 C 0 0 0 0 0 0 0.0049 4.5037 3.5147 C 0 0 0 0 0 0 -0.5129 5.5399 2.7203 C 0 0 0 0 0 0 0.0209 4.4298 5.0166 C 0 0 0 0 0 0 0.8966 3.1889 5.3122 C 0 0 0 0 0 0 1.0703 2.4126 3.9849 C 0 0 0 0 0 0 -4.6732 -2.8095 2.7358 H 0 0 0 0 0 0 -3.3642 -3.9868 2.8021 H 0 0 0 0 0 0 -3.0404 -2.3327 2.2473 H 0 0 0 0 0 0 -3.3788 -4.7396 -0.7449 H 0 0 0 0 0 0 -2.1677 -3.6393 -0.0713 H 0 0 0 0 0 0 -2.6358 -5.1061 0.8096 H 0 0 0 0 0 0 -3.1279 -2.0463 -2.2119 H 0 0 0 0 0 0 -1.5902 -0.1671 -2.7015 H 0 0 0 0 0 0 -3.0935 1.9377 0.7785 H 0 0 0 0 0 0 -4.6293 0.0370 1.2407 H 0 0 0 0 0 0 -1.6307 3.0083 -0.7562 H 0 0 0 0 0 0 1.6047 3.3995 -1.7569 H 0 0 0 0 0 0 0.3531 4.0157 -2.8063 H 0 0 0 0 0 0 -0.8334 6.2844 -1.7150 H 0 0 0 0 0 0 1.1458 2.3506 1.1121 H 0 0 0 0 0 0 -0.9684 6.4186 3.1495 H 0 0 0 0 0 0 0.4313 5.3385 5.4584 H 0 0 0 0 0 0 -0.9971 4.2917 5.3824 H 0 0 0 0 0 0 1.8797 3.5368 5.6318 H 0 0 0 0 0 0 0.5012 2.5709 6.1185 H 0 0 0 0 0 0 0.4454 1.5191 3.9650 H 0 0 0 0 0 0 2.1063 2.1180 3.8129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 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 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03525005 > -0.420605 > 0.000117784 > 1 > ZINC03525005-1255 $$$$ ZINC03527508 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.1216 4.4669 2.4870 C 0 0 0 0 0 0 1.3818 3.7494 1.2888 O 0 0 0 0 0 0 1.1929 4.3993 0.0868 C 0 0 0 0 0 0 0.9795 5.7944 -0.0212 C 0 0 0 0 0 0 0.7600 6.3978 -1.2782 C 0 0 0 0 0 0 0.8211 5.6156 -2.4476 C 0 0 0 0 0 0 1.0499 4.2304 -2.3539 C 0 0 0 0 0 0 1.2040 3.6180 -1.0932 C 0 0 0 0 0 0 1.3949 2.2616 -1.0296 O 0 0 0 0 0 0 0.3794 1.4700 -0.6138 C 0 0 0 0 0 0 -0.7585 1.8579 -0.3327 O 0 0 0 0 0 0 0.7632 0.0613 -0.5412 C 0 0 0 0 0 0 0.0336 -1.0356 -0.1684 C 0 0 0 0 0 0 0.8969 -2.1613 -0.2824 C 0 0 0 0 0 0 2.0951 -1.6718 -0.7181 C 0 0 0 0 0 0 2.0308 -0.3218 -0.8816 O 0 0 0 0 0 0 0.4203 7.8278 -1.3678 C 0 0 0 0 0 0 -0.6347 8.3629 -0.8421 N 0 0 0 0 0 0 -1.5936 7.5807 -0.2379 N 0 0 0 0 0 0 -2.4833 6.8157 -0.8921 C 0 0 0 0 0 0 -2.6099 6.6888 -2.1117 O 0 0 0 0 0 0 -3.3194 6.0664 0.1381 C 0 0 0 0 0 0 -3.0611 4.5432 0.0785 C 0 0 0 0 0 0 -3.8778 3.7850 1.1397 C 0 0 0 0 0 0 -5.3787 4.0974 1.0132 C 0 0 0 0 0 0 -5.6493 5.6111 1.0722 C 0 0 0 0 0 0 -4.8291 6.3681 0.0106 C 0 0 0 0 0 0 -2.7603 6.6459 1.3456 N 0 0 0 0 0 0 -1.7645 7.4986 1.0945 C 0 0 0 0 0 0 -1.1000 8.0633 1.9604 O 0 0 0 0 0 0 1.2033 3.7889 3.3364 H 0 0 0 0 0 0 1.8453 5.2691 2.6362 H 0 0 0 0 0 0 0.1130 4.8835 2.4940 H 0 0 0 0 0 0 0.9563 6.4237 0.8560 H 0 0 0 0 0 0 0.6539 6.0670 -3.4156 H 0 0 0 0 0 0 1.0749 3.6287 -3.2506 H 0 0 0 0 0 0 -0.9995 -1.0183 0.1482 H 0 0 0 0 0 0 0.6706 -3.1967 -0.0721 H 0 0 0 0 0 0 3.0505 -2.1202 -0.9515 H 0 0 0 0 0 0 1.1030 8.4712 -1.9235 H 0 0 0 0 0 0 -3.3252 4.1670 -0.9118 H 0 0 0 0 0 0 -1.9989 4.3241 0.2032 H 0 0 0 0 0 0 -3.5268 4.0487 2.1378 H 0 0 0 0 0 0 -3.7101 2.7124 1.0323 H 0 0 0 0 0 0 -5.9325 3.5884 1.8032 H 0 0 0 0 0 0 -5.7545 3.6969 0.0703 H 0 0 0 0 0 0 -5.4098 5.9894 2.0666 H 0 0 0 0 0 0 -6.7126 5.8021 0.9221 H 0 0 0 0 0 0 -5.0164 7.4404 0.0882 H 0 0 0 0 0 0 -5.1732 6.0755 -0.9834 H 0 0 0 0 0 0 -3.0667 6.4057 2.2737 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 17 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 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 37 1 0 0 0 14 15 2 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC03527508 > 55.5926 > 0.000117216 > 1 > ZINC03527508-1256 $$$$ ZINC03528384 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.3244 -5.8167 -1.7850 C 0 0 0 0 0 0 1.9976 -5.3419 -0.4860 C 0 0 0 0 0 0 2.3914 -3.8456 -0.4799 C 0 0 1 0 0 0 3.3605 -3.5243 0.6541 C 0 0 0 0 0 0 3.0927 -3.6601 1.8496 O 0 0 0 0 0 0 4.5025 -3.0592 0.1218 N 0 0 0 0 0 0 4.4525 -3.0684 -1.2223 C 0 0 0 0 0 0 5.3288 -2.6896 -1.9964 O 0 0 0 0 0 0 3.2529 -3.5165 -1.6009 N 0 0 0 0 0 0 5.6057 -2.6694 0.8474 N 0 0 0 0 0 0 5.6212 -1.5345 1.4689 C 0 0 0 0 0 0 4.5595 -0.5196 1.3733 C 0 0 0 0 0 0 3.8140 -0.1721 2.5164 C 0 0 0 0 0 0 2.7400 0.7302 2.4062 C 0 0 0 0 0 0 2.3982 1.2783 1.1528 C 0 0 0 0 0 0 3.1688 0.9752 0.0055 C 0 0 0 0 0 0 4.2561 0.0782 0.1314 C 0 0 0 0 0 0 2.8071 1.5705 -1.1848 O 0 0 0 0 0 0 3.3682 1.0590 -2.3856 C 0 0 0 0 0 0 1.3250 2.1277 1.0613 O 0 0 0 0 0 0 0.1678 1.6778 0.5106 C 0 0 0 0 0 0 -0.0151 0.5020 0.1857 O 0 0 0 0 0 0 -0.8516 2.7656 0.3717 C 0 0 0 0 0 0 -0.7897 3.8837 1.2432 C 0 0 0 0 0 0 -1.7339 4.9246 1.1612 C 0 0 0 0 0 0 -2.7590 4.8665 0.2025 C 0 0 0 0 0 0 -2.8321 3.7689 -0.6733 C 0 0 0 0 0 0 -1.8907 2.7217 -0.6009 C 0 0 0 0 0 0 -2.0552 1.4439 -1.7579 Cl 0 0 0 0 0 0 1.1690 -2.9057 -0.4353 C 0 0 0 0 0 0 1.0553 -6.8708 -1.7132 H 0 0 0 0 0 0 0.4092 -5.2609 -1.9887 H 0 0 0 0 0 0 1.9847 -5.7085 -2.6455 H 0 0 0 0 0 0 2.8793 -5.9601 -0.3059 H 0 0 0 0 0 0 1.3298 -5.5388 0.3546 H 0 0 0 0 0 0 2.9769 -3.6065 -2.5648 H 0 0 0 0 0 0 6.4709 -1.3115 2.1146 H 0 0 0 0 0 0 4.0373 -0.6260 3.4719 H 0 0 0 0 0 0 2.1541 0.9758 3.2796 H 0 0 0 0 0 0 4.8625 -0.1846 -0.7227 H 0 0 0 0 0 0 4.4360 1.2722 -2.4487 H 0 0 0 0 0 0 3.2084 -0.0167 -2.4771 H 0 0 0 0 0 0 2.8868 1.5367 -3.2388 H 0 0 0 0 0 0 -0.0191 3.9532 1.9977 H 0 0 0 0 0 0 -1.6722 5.7665 1.8364 H 0 0 0 0 0 0 -3.4863 5.6627 0.1350 H 0 0 0 0 0 0 -3.6155 3.7288 -1.4161 H 0 0 0 0 0 0 1.4631 -1.8620 -0.3083 H 0 0 0 0 0 0 0.5770 -2.9642 -1.3482 H 0 0 0 0 0 0 0.5126 -3.1551 0.3995 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 9 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 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 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 29 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC03528384 > 3_S_9_4_2_30 > 51.5725 > 9.66754e-05 > 1 > 3_S_9_4_2_30 > 3_S_9_4_2_30 > ZINC03528384-1257 $$$$ ZINC03531756 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.4048 -4.8251 -1.4105 C 0 0 0 0 0 0 0.3938 -4.4095 -0.3136 C 0 0 1 0 0 0 -0.5185 -4.8029 -0.7551 H 0 0 0 0 0 0 0.6357 -5.1777 1.0050 C 0 0 0 0 0 0 1.8134 -4.7108 1.6351 O 0 0 0 0 0 0 2.1167 -5.4069 2.8310 C 0 0 0 0 0 0 0.2381 -2.9349 -0.0793 N 0 0 0 0 0 0 1.3273 -2.1051 -0.0949 C 0 0 0 0 0 0 2.4977 -2.4728 -0.2134 O 0 0 0 0 0 0 1.0537 -0.6305 -0.0240 C 0 0 0 0 0 0 2.0919 0.3201 -0.1451 C 0 0 0 0 0 0 1.7998 1.6967 -0.0874 C 0 0 0 0 0 0 0.4704 2.1244 0.0913 C 0 0 0 0 0 0 -0.5641 1.1768 0.2141 C 0 0 0 0 0 0 -0.2748 -0.2020 0.1566 C 0 0 0 0 0 0 -1.3100 -1.1237 0.2982 N 0 0 0 0 0 0 -1.0611 -2.3978 0.2161 C 0 0 0 0 0 0 -2.3817 -3.6346 0.5141 S 0 0 0 0 0 0 -3.8089 -2.5679 0.8830 C 0 0 0 0 0 0 -5.0914 -3.3335 1.2000 C 0 0 0 0 0 0 -5.0958 -4.5613 1.1368 O 0 0 0 0 0 0 -6.1398 -2.5637 1.5339 N 0 0 0 0 0 0 -7.3903 -2.9284 1.8544 C 0 0 0 0 0 0 -7.8259 -4.0789 1.8539 O 0 0 0 0 0 0 -8.2719 -1.7693 2.1574 C 0 0 0 0 0 0 -7.9469 -0.5354 2.6599 C 0 0 0 0 0 0 -9.1456 0.2169 2.7900 C 0 0 0 0 0 0 -10.1759 -0.5786 2.3796 C 0 0 0 0 0 0 -9.6588 -1.8054 1.9951 N 0 0 0 0 0 0 -10.4694 -2.9103 1.5058 C 0 0 0 0 0 0 2.4382 -4.7668 -1.0671 H 0 0 0 0 0 0 1.2441 -5.8613 -1.7093 H 0 0 0 0 0 0 1.3069 -4.2096 -2.3051 H 0 0 0 0 0 0 -0.2066 -5.0582 1.6868 H 0 0 0 0 0 0 0.7230 -6.2458 0.7982 H 0 0 0 0 0 0 1.3167 -5.3005 3.5648 H 0 0 0 0 0 0 2.2794 -6.4685 2.6401 H 0 0 0 0 0 0 3.0293 -5.0010 3.2677 H 0 0 0 0 0 0 3.1132 -0.0071 -0.2839 H 0 0 0 0 0 0 2.5956 2.4218 -0.1805 H 0 0 0 0 0 0 0.2443 3.1798 0.1364 H 0 0 0 0 0 0 -1.5811 1.5128 0.3553 H 0 0 0 0 0 0 -3.5549 -1.9337 1.7330 H 0 0 0 0 0 0 -3.9868 -1.9179 0.0258 H 0 0 0 0 0 0 -5.9957 -1.5711 1.5459 H 0 0 0 0 0 0 -6.9541 -0.2010 2.9224 H 0 0 0 0 0 0 -9.2465 1.2290 3.1564 H 0 0 0 0 0 0 -11.2383 -0.3819 2.3331 H 0 0 0 0 0 0 -10.4517 -3.7289 2.2263 H 0 0 0 0 0 0 -11.5025 -2.5924 1.3644 H 0 0 0 0 0 0 -10.0819 -3.2656 0.5504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 7 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 2 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 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03531756 > 2_S_7_4_1_3 > -7.10616 > 0.000133523 > 1 > 2_S_7_4_1_3 > 2_S_7_4_1_3 > ZINC03531756-1258 $$$$ ZINC03532287 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 5.9554 2.5470 3.2828 C 0 0 0 0 0 0 5.4325 3.1355 1.9609 C 0 0 1 0 0 0 5.4878 4.2231 2.0437 H 0 0 0 0 0 0 6.2735 2.6964 0.7416 C 0 0 0 0 0 0 7.0389 1.7379 0.8373 O 0 0 0 0 0 0 6.1037 3.4186 -0.3796 N 0 0 0 0 0 0 6.7113 3.2739 -1.6547 C 0 0 0 0 0 0 6.0605 3.8818 -2.7497 C 0 0 0 0 0 0 6.6093 3.7987 -4.0440 C 0 0 0 0 0 0 7.8200 3.1121 -4.2534 C 0 0 0 0 0 0 8.4822 2.5125 -3.1657 C 0 0 0 0 0 0 7.9348 2.5946 -1.8705 C 0 0 0 0 0 0 4.0741 2.7177 1.8124 O 0 0 0 0 0 0 3.2045 3.3913 1.0261 C 0 0 0 0 0 0 3.5153 4.3988 0.3846 O 0 0 0 0 0 0 1.8429 2.7885 1.0098 C 0 0 0 0 0 0 1.5345 1.6194 1.7462 C 0 0 0 0 0 0 0.2361 1.0750 1.7074 C 0 0 0 0 0 0 -0.7673 1.6930 0.9322 C 0 0 0 0 0 0 -0.4715 2.8592 0.1932 C 0 0 0 0 0 0 0.8293 3.3993 0.2369 C 0 0 0 0 0 0 -1.4498 3.5003 -0.5744 N 0 0 0 0 0 0 -2.6386 2.9787 -0.6188 C 0 0 0 0 0 0 -3.0280 1.7786 0.0350 N 0 0 0 0 0 0 -2.1600 1.1322 0.8599 C 0 0 0 0 0 0 -2.4510 0.1251 1.5111 O 0 0 0 0 0 0 -4.3685 1.2016 -0.2092 C 0 0 0 0 0 0 -5.4846 1.9556 0.5356 C 0 0 0 0 0 0 -5.9778 3.1972 -0.2172 C 0 0 0 0 0 0 -4.8820 4.2385 -0.4789 C 0 0 0 0 0 0 -3.7372 3.7270 -1.3754 C 0 0 0 0 0 0 6.9993 2.8164 3.4471 H 0 0 0 0 0 0 5.3789 2.9154 4.1309 H 0 0 0 0 0 0 5.8912 1.4581 3.2835 H 0 0 0 0 0 0 5.3594 4.1035 -0.3215 H 0 0 0 0 0 0 5.1297 4.4122 -2.6075 H 0 0 0 0 0 0 6.1005 4.2619 -4.8768 H 0 0 0 0 0 0 8.2418 3.0471 -5.2462 H 0 0 0 0 0 0 9.4140 1.9887 -3.3218 H 0 0 0 0 0 0 8.4748 2.1333 -1.0572 H 0 0 0 0 0 0 2.2860 1.1252 2.3458 H 0 0 0 0 0 0 0.0107 0.1803 2.2713 H 0 0 0 0 0 0 1.0486 4.2943 -0.3291 H 0 0 0 0 0 0 -4.5785 1.1442 -1.2774 H 0 0 0 0 0 0 -4.4051 0.1571 0.1059 H 0 0 0 0 0 0 -6.3327 1.2820 0.6670 H 0 0 0 0 0 0 -5.1593 2.2187 1.5436 H 0 0 0 0 0 0 -6.4283 2.8953 -1.1640 H 0 0 0 0 0 0 -6.7803 3.6623 0.3574 H 0 0 0 0 0 0 -5.3469 5.0931 -0.9721 H 0 0 0 0 0 0 -4.4870 4.6233 0.4631 H 0 0 0 0 0 0 -3.2771 4.5943 -1.8517 H 0 0 0 0 0 0 -4.1104 3.1258 -2.2041 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 31 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 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 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03532287 > 2_S_13_4_1_3 > 10.4382 > 9.31748e-05 > 1 > 2_S_13_4_1_3 > 2_S_13_4_1_3 > ZINC03532287-1259 $$$$ ZINC03532786 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.5108 -3.1343 -1.3792 C 0 0 0 0 0 0 8.3536 -2.3340 -1.4794 C 0 0 0 0 0 0 7.6522 -2.2391 -2.7055 C 0 0 0 0 0 0 8.1323 -2.9406 -3.8322 C 0 0 0 0 0 0 9.2957 -3.7249 -3.7321 C 0 0 0 0 0 0 9.9828 -3.8337 -2.5076 C 0 0 0 0 0 0 9.9030 -4.5934 -5.1768 S 0 0 0 0 0 0 10.8437 -5.6326 -4.7319 O 0 0 0 0 0 0 8.7546 -4.9383 -6.0276 O 0 0 0 0 0 0 10.8261 -3.3846 -6.0129 N 0 0 0 0 0 0 10.1365 -2.3535 -6.8164 C 0 0 0 0 0 0 10.1070 -0.9909 -6.0978 C 0 0 0 0 0 0 11.5077 -0.5658 -5.6418 C 0 0 0 0 0 0 12.1208 -1.6629 -4.7636 C 0 0 0 0 0 0 12.1610 -3.0090 -5.5083 C 0 0 0 0 0 0 6.4424 -1.3657 -2.8439 C 0 0 0 0 0 0 6.2193 -0.7541 -3.8852 O 0 0 0 0 0 0 5.6177 -1.3524 -1.7920 N 0 0 0 0 0 0 4.3762 -0.5911 -1.7483 C 0 0 0 0 0 0 3.6226 -0.8384 -0.4339 C 0 0 0 0 0 0 2.3308 -0.0479 -0.3630 C 0 0 0 0 0 0 1.1338 -0.5983 -0.8671 C 0 0 0 0 0 0 -0.0654 0.1369 -0.7999 C 0 0 0 0 0 0 -0.0794 1.4236 -0.2294 C 0 0 0 0 0 0 1.1280 1.9903 0.2566 C 0 0 0 0 0 0 2.3221 1.2466 0.1979 C 0 0 0 0 0 0 1.1588 3.2563 0.7954 O 0 0 0 0 0 0 0.0168 4.0502 0.4928 C 0 0 0 0 0 0 -1.2582 3.2238 0.7224 C 0 0 0 0 0 0 -1.2700 2.1108 -0.1645 O 0 0 0 0 0 0 10.0422 -3.2057 -0.4409 H 0 0 0 0 0 0 8.0197 -1.7824 -0.6119 H 0 0 0 0 0 0 7.6209 -2.8716 -4.7827 H 0 0 0 0 0 0 10.8707 -4.4466 -2.4468 H 0 0 0 0 0 0 10.6589 -2.2559 -7.7686 H 0 0 0 0 0 0 9.1241 -2.6778 -7.0604 H 0 0 0 0 0 0 9.4404 -1.0317 -5.2375 H 0 0 0 0 0 0 9.6878 -0.2351 -6.7630 H 0 0 0 0 0 0 11.4557 0.3744 -5.0920 H 0 0 0 0 0 0 12.1423 -0.3883 -6.5110 H 0 0 0 0 0 0 11.5454 -1.7624 -3.8430 H 0 0 0 0 0 0 13.1298 -1.3779 -4.4636 H 0 0 0 0 0 0 12.5544 -3.7933 -4.8605 H 0 0 0 0 0 0 12.8445 -2.9448 -6.3556 H 0 0 0 0 0 0 5.8588 -1.9315 -1.0041 H 0 0 0 0 0 0 3.7497 -0.8701 -2.5980 H 0 0 0 0 0 0 4.6020 0.4712 -1.8596 H 0 0 0 0 0 0 4.2483 -0.5679 0.4179 H 0 0 0 0 0 0 3.3929 -1.8993 -0.3238 H 0 0 0 0 0 0 1.1272 -1.5857 -1.3060 H 0 0 0 0 0 0 -0.9823 -0.2883 -1.1805 H 0 0 0 0 0 0 3.2332 1.6845 0.5780 H 0 0 0 0 0 0 0.0195 4.9316 1.1341 H 0 0 0 0 0 0 0.0716 4.4004 -0.5391 H 0 0 0 0 0 0 -1.3142 2.8756 1.7548 H 0 0 0 0 0 0 -2.1439 3.8317 0.5376 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03532786 > -0.0163614 > 8.02301e-05 > 1 > ZINC03532786-1260 $$$$ ZINC03532790 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.2698 -2.6247 -1.3488 C 0 0 0 0 0 0 9.3927 -3.4676 -1.2188 C 0 0 0 0 0 0 9.8677 -4.1780 -2.3382 C 0 0 0 0 0 0 9.2251 -4.0580 -3.5849 C 0 0 0 0 0 0 8.1048 -3.2121 -3.7138 C 0 0 0 0 0 0 7.6123 -2.4995 -2.5968 C 0 0 0 0 0 0 6.4277 -1.5914 -2.7607 C 0 0 0 0 0 0 6.2270 -0.9912 -3.8131 O 0 0 0 0 0 0 5.5924 -1.5398 -1.7177 N 0 0 0 0 0 0 4.3724 -0.7435 -1.6976 C 0 0 0 0 0 0 3.6119 -0.9314 -0.3773 C 0 0 0 0 0 0 2.3411 -0.1057 -0.3319 C 0 0 0 0 0 0 1.1281 -0.6435 -0.8105 C 0 0 0 0 0 0 -0.0515 0.1244 -0.7669 C 0 0 0 0 0 0 -0.0298 1.4317 -0.2454 C 0 0 0 0 0 0 1.1940 1.9849 0.2146 C 0 0 0 0 0 0 2.3682 1.2087 0.1798 C 0 0 0 0 0 0 1.2598 3.2690 0.7051 O 0 0 0 0 0 0 0.1372 4.0802 0.3772 C 0 0 0 0 0 0 -1.1576 3.2961 0.6423 C 0 0 0 0 0 0 -1.2020 2.1515 -0.2023 O 0 0 0 0 0 0 11.3020 -5.2416 -2.1725 S 0 0 0 0 0 0 11.4642 -5.5889 -0.7530 O 0 0 0 0 0 0 11.2364 -6.2828 -3.2081 O 0 0 0 0 0 0 12.6112 -4.1957 -2.5880 N 0 0 0 0 0 0 12.8525 -3.8066 -3.9798 C 0 0 0 0 0 0 13.2628 -2.3337 -3.9124 C 0 0 0 0 0 0 13.8827 -2.1951 -2.5244 C 0 0 0 0 0 0 13.0524 -3.1493 -1.6642 C 0 0 0 0 0 0 7.9289 -2.0686 -0.4874 H 0 0 0 0 0 0 9.8987 -3.5722 -0.2696 H 0 0 0 0 0 0 9.5964 -4.6144 -4.4335 H 0 0 0 0 0 0 7.6160 -3.1111 -4.6735 H 0 0 0 0 0 0 5.8093 -2.1133 -0.9190 H 0 0 0 0 0 0 3.7391 -1.0301 -2.5397 H 0 0 0 0 0 0 4.6271 0.3086 -1.8396 H 0 0 0 0 0 0 4.2440 -0.6513 0.4667 H 0 0 0 0 0 0 3.3549 -1.9821 -0.2352 H 0 0 0 0 0 0 1.0940 -1.6464 -1.2116 H 0 0 0 0 0 0 -0.9808 -0.2909 -1.1277 H 0 0 0 0 0 0 3.2921 1.6368 0.5399 H 0 0 0 0 0 0 0.1655 4.9846 0.9850 H 0 0 0 0 0 0 0.1961 4.3901 -0.6672 H 0 0 0 0 0 0 -1.2177 2.9883 1.6872 H 0 0 0 0 0 0 -2.0282 3.9194 0.4381 H 0 0 0 0 0 0 13.6539 -4.4279 -4.3820 H 0 0 0 0 0 0 11.9681 -3.9603 -4.5986 H 0 0 0 0 0 0 12.3774 -1.7005 -3.9872 H 0 0 0 0 0 0 13.9467 -2.0498 -4.7130 H 0 0 0 0 0 0 13.8700 -1.1701 -2.1526 H 0 0 0 0 0 0 14.9206 -2.5308 -2.5481 H 0 0 0 0 0 0 12.1827 -2.6374 -1.2517 H 0 0 0 0 0 0 13.6181 -3.5795 -0.8363 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 22 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 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 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03532790 > 13.5751 > 0.000112336 > 1 > ZINC03532790-1261 $$$$ ZINC03533305 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.7368 -2.4191 -1.2477 C 0 0 0 0 0 0 0.7246 -1.5109 -0.8371 O 0 0 0 0 0 0 1.1031 -0.2408 -0.4454 C 0 0 0 0 0 0 2.4511 0.2071 -0.4289 C 0 0 0 0 0 0 2.7831 1.5172 -0.0189 C 0 0 0 0 0 0 3.9963 2.3088 0.1274 C 0 0 0 0 0 0 5.3837 2.1224 -0.0746 C 0 0 0 0 0 0 6.2983 3.1662 0.1870 C 0 0 0 0 0 0 5.8450 4.4178 0.6558 C 0 0 0 0 0 0 4.4696 4.6338 0.8666 C 0 0 0 0 0 0 3.5747 3.5847 0.6013 C 0 0 0 0 0 0 2.2027 3.6013 0.7443 O 0 0 0 0 0 0 1.7117 2.3652 0.3753 C 0 0 0 0 0 0 0.3715 1.9527 0.3699 C 0 0 0 0 0 0 0.0644 0.6348 -0.0451 C 0 0 0 0 0 0 -1.2488 0.0937 -0.0968 N 0 0 0 0 0 0 -2.4335 0.6446 0.2076 C 0 0 0 0 0 0 -2.5879 1.7959 0.6148 O 0 0 0 0 0 0 -3.6472 -0.2703 0.0191 C 0 0 0 0 0 0 -4.8927 0.4454 0.3107 N 0 0 0 0 0 0 -5.6457 1.0382 -0.6207 C 0 0 0 0 0 0 -5.3663 1.1346 -1.8154 O 0 0 0 0 0 0 -6.9789 1.5259 -0.0461 C 0 0 1 0 0 0 -7.1097 2.5876 -0.2568 H 0 0 0 0 0 0 -8.1295 0.6988 -0.6830 C 0 0 0 0 0 0 -9.3389 0.5097 0.2388 C 0 0 0 0 0 0 -8.8973 -0.1250 1.5600 C 0 0 0 0 0 0 -7.9586 0.8274 2.3077 C 0 0 0 0 0 0 -6.7485 1.3052 1.4682 C 0 0 1 0 0 0 -6.4108 2.2470 1.9036 H 0 0 0 0 0 0 -5.5081 0.4185 1.4943 C 0 0 0 0 0 0 -5.1440 -0.2104 2.4878 O 0 0 0 0 0 0 1.2780 -3.3686 -1.5236 H 0 0 0 0 0 0 2.2754 -2.0485 -2.1210 H 0 0 0 0 0 0 2.4450 -2.6183 -0.4423 H 0 0 0 0 0 0 3.2629 -0.4363 -0.7278 H 0 0 0 0 0 0 5.7455 1.1703 -0.4329 H 0 0 0 0 0 0 7.3547 3.0052 0.0267 H 0 0 0 0 0 0 6.5518 5.2107 0.8532 H 0 0 0 0 0 0 4.1046 5.5850 1.2249 H 0 0 0 0 0 0 -0.3830 2.6565 0.6835 H 0 0 0 0 0 0 -1.2705 -0.8622 -0.4193 H 0 0 0 0 0 0 -3.6546 -0.6497 -1.0041 H 0 0 0 0 0 0 -3.5418 -1.1391 0.6710 H 0 0 0 0 0 0 -8.4457 1.1786 -1.6104 H 0 0 0 0 0 0 -7.7762 -0.2923 -0.9767 H 0 0 0 0 0 0 -9.8280 1.4675 0.4235 H 0 0 0 0 0 0 -10.0786 -0.1258 -0.2503 H 0 0 0 0 0 0 -9.7690 -0.3428 2.1789 H 0 0 0 0 0 0 -8.4025 -1.0802 1.3770 H 0 0 0 0 0 0 -8.5288 1.7030 2.6202 H 0 0 0 0 0 0 -7.6190 0.3585 3.2330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 15 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 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 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 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 31 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 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03533305 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > -14.6514 > 6.24723e-05 > 1 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > 23_S_21_29_25_24 > 29_R_31_23_28_30 > ZINC03533305-1262 $$$$ ZINC03533413 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.8508 3.9656 1.3154 C 0 0 0 0 0 0 -1.9034 2.8697 1.3634 C 0 0 0 0 0 0 -2.8943 2.9142 2.3668 C 0 0 0 0 0 0 -3.8836 1.9163 2.4354 C 0 0 0 0 0 0 -3.8844 0.8653 1.5011 C 0 0 0 0 0 0 -2.8999 0.8130 0.4966 C 0 0 0 0 0 0 -1.9066 1.8184 0.4128 C 0 0 0 0 0 0 -0.8763 1.8082 -0.5654 N 0 0 0 0 0 0 -0.8120 1.1892 -1.7589 C 0 0 0 0 0 0 -1.6766 0.4365 -2.2043 O 0 0 0 0 0 0 0.4548 1.4374 -2.5869 C 0 0 0 0 0 0 0.7733 2.9008 -2.5863 C 0 0 0 0 0 0 1.4819 3.5025 -1.6224 N 0 0 0 0 0 0 1.6079 4.8800 -1.8242 C 0 0 0 0 0 0 0.9846 5.3151 -2.9661 C 0 0 0 0 0 0 0.2200 4.0116 -3.8329 S 0 0 0 0 0 0 2.3330 5.7191 -0.8192 C 0 0 0 0 0 0 1.4153 6.3170 0.0742 O 0 0 0 0 0 0 1.8745 7.0303 1.1149 C 0 0 0 0 0 0 3.0741 7.2017 1.3413 O 0 0 0 0 0 0 0.7787 7.5832 1.9641 C 0 0 0 0 0 0 1.0966 8.2946 3.1486 C 0 0 0 0 0 0 0.1425 8.8149 3.9582 N 0 0 0 0 0 0 -1.1397 8.6216 3.5748 C 0 0 0 0 0 0 -1.4690 7.9181 2.3940 C 0 0 0 0 0 0 -0.5162 7.3987 1.5881 N 0 0 0 0 0 0 -2.2077 9.2035 4.4742 C 0 0 0 0 0 0 -0.9293 4.5306 0.3855 H 0 0 0 0 0 0 -0.9704 4.6667 2.1412 H 0 0 0 0 0 0 0.1525 3.5446 1.3820 H 0 0 0 0 0 0 -2.9016 3.7161 3.0906 H 0 0 0 0 0 0 -4.6401 1.9554 3.2059 H 0 0 0 0 0 0 -4.6392 0.0943 1.5533 H 0 0 0 0 0 0 -2.9227 -0.0145 -0.1963 H 0 0 0 0 0 0 -0.1102 2.4462 -0.3942 H 0 0 0 0 0 0 1.2887 0.8743 -2.1683 H 0 0 0 0 0 0 0.3040 1.0981 -3.6120 H 0 0 0 0 0 0 0.9166 6.3254 -3.3417 H 0 0 0 0 0 0 3.0432 5.1075 -0.2603 H 0 0 0 0 0 0 2.9105 6.4977 -1.3194 H 0 0 0 0 0 0 2.1212 8.4484 3.4561 H 0 0 0 0 0 0 -2.4963 7.7702 2.0940 H 0 0 0 0 0 0 -2.2448 10.2867 4.3591 H 0 0 0 0 0 0 -3.1898 8.7970 4.2320 H 0 0 0 0 0 0 -1.9924 8.9751 5.5183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 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 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 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 > ZINC03533413 > 21.8409 > 0.000110039 > 1 > ZINC03533413-1263 $$$$ ZINC03533457 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.1505 -6.2762 2.4593 C 0 0 0 0 0 0 8.5457 -7.7192 2.7283 C 0 0 0 0 0 0 9.7787 -7.9887 3.3593 C 0 0 0 0 0 0 10.1683 -9.3144 3.6243 C 0 0 0 0 0 0 9.3270 -10.3793 3.2552 C 0 0 0 0 0 0 8.0959 -10.1199 2.6245 C 0 0 0 0 0 0 7.6905 -8.7889 2.3638 C 0 0 0 0 0 0 6.4708 -8.4701 1.7094 N 0 0 0 0 0 0 5.3261 -9.1718 1.6229 C 0 0 0 0 0 0 5.1647 -10.3050 2.0725 O 0 0 0 0 0 0 4.1703 -8.4914 0.8823 C 0 0 0 0 0 0 3.9873 -7.1045 1.4171 C 0 0 0 0 0 0 4.6600 -6.0394 0.9614 N 0 0 0 0 0 0 4.3147 -4.8578 1.6247 C 0 0 0 0 0 0 3.3733 -5.0478 2.6045 C 0 0 0 0 0 0 2.8775 -6.7133 2.7246 S 0 0 0 0 0 0 4.9554 -3.5603 1.2385 C 0 0 0 0 0 0 3.9779 -2.6075 0.8653 O 0 0 0 0 0 0 4.3687 -1.3734 0.5219 C 0 0 0 0 0 0 5.5457 -1.0095 0.5259 O 0 0 0 0 0 0 3.2311 -0.4874 0.1447 C 0 0 0 0 0 0 1.8930 -0.9510 0.1274 C 0 0 0 0 0 0 0.8414 -0.0838 -0.2283 C 0 0 0 0 0 0 1.1082 1.2547 -0.5690 C 0 0 0 0 0 0 2.4477 1.7223 -0.5780 C 0 0 0 0 0 0 3.4937 0.8550 -0.2108 C 0 0 0 0 0 0 2.7507 3.0172 -0.9315 O 0 0 0 0 0 0 1.7057 3.6991 -1.6160 C 0 0 0 0 0 0 0.3759 3.4687 -0.8813 C 0 0 0 0 0 0 0.0580 2.0814 -0.8966 O 0 0 0 0 0 0 7.1977 -6.0465 2.9378 H 0 0 0 0 0 0 8.8946 -5.5805 2.8475 H 0 0 0 0 0 0 8.0539 -6.1000 1.3876 H 0 0 0 0 0 0 10.4348 -7.1795 3.6455 H 0 0 0 0 0 0 11.1133 -9.5150 4.1083 H 0 0 0 0 0 0 9.6249 -11.3987 3.4525 H 0 0 0 0 0 0 7.4793 -10.9599 2.3417 H 0 0 0 0 0 0 6.4027 -7.5283 1.3489 H 0 0 0 0 0 0 3.2502 -9.0596 1.0213 H 0 0 0 0 0 0 4.3813 -8.4548 -0.1863 H 0 0 0 0 0 0 2.9347 -4.3047 3.2542 H 0 0 0 0 0 0 5.6472 -3.7094 0.4079 H 0 0 0 0 0 0 5.5422 -3.1722 2.0723 H 0 0 0 0 0 0 1.6553 -1.9728 0.3870 H 0 0 0 0 0 0 -0.1774 -0.4426 -0.2332 H 0 0 0 0 0 0 4.5078 1.2290 -0.2124 H 0 0 0 0 0 0 1.9419 4.7627 -1.6510 H 0 0 0 0 0 0 1.6459 3.3466 -2.6468 H 0 0 0 0 0 0 0.4352 3.8240 0.1485 H 0 0 0 0 0 0 -0.4282 4.0206 -1.3681 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03533457 > 0.539016 > 8.72535e-05 > 1 > ZINC03533457-1264 $$$$ ZINC03533599 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.1079 1.5707 1.8955 C 0 0 0 0 0 0 -0.9903 0.2679 1.1210 C 0 0 0 0 0 0 -1.2051 -0.9539 1.7934 C 0 0 0 0 0 0 -1.1065 -2.1746 1.1009 C 0 0 0 0 0 0 -0.7881 -2.1798 -0.2689 C 0 0 0 0 0 0 -0.5713 -0.9659 -0.9474 C 0 0 0 0 0 0 -0.6791 0.2678 -0.2617 C 0 0 0 0 0 0 -0.4482 1.5207 -0.8899 N 0 0 0 0 0 0 -0.5395 1.8689 -2.1863 C 0 0 0 0 0 0 -0.7949 1.0908 -3.1036 O 0 0 0 0 0 0 -0.2752 3.3427 -2.5102 C 0 0 0 0 0 0 -1.1029 4.2042 -1.6071 C 0 0 0 0 0 0 -0.7101 4.5909 -0.3862 N 0 0 0 0 0 0 -1.6624 5.3834 0.2622 C 0 0 0 0 0 0 -2.7901 5.5922 -0.4904 C 0 0 0 0 0 0 -2.7009 4.7992 -2.0390 S 0 0 0 0 0 0 -1.3850 5.9243 1.6302 C 0 0 0 0 0 0 -0.9996 7.2833 1.5596 O 0 0 0 0 0 0 -0.7510 7.9466 2.6990 C 0 0 0 0 0 0 -0.8519 7.4492 3.8201 O 0 0 0 0 0 0 -0.3498 9.3414 2.4642 C 0 0 0 0 0 0 -0.0680 10.4039 3.2919 C 0 0 0 0 0 0 0.3005 11.5150 2.4466 C 0 0 0 0 0 0 0.1902 11.1032 1.1367 C 0 0 0 0 0 0 -0.1963 9.7842 1.1716 N 0 0 0 0 0 0 -0.3522 9.1885 0.3688 H 0 0 0 0 0 0 0.4142 11.7883 -0.1764 C 0 0 0 0 0 0 0.7166 12.9124 2.7821 C 0 0 0 0 0 0 0.7170 13.8303 1.9623 O 0 0 0 0 0 0 1.1962 13.1950 4.1987 C 0 0 0 0 0 0 -0.1411 10.3959 4.8036 C 0 0 0 0 0 0 -1.8600 2.2172 1.4417 H 0 0 0 0 0 0 -1.4013 1.3936 2.9304 H 0 0 0 0 0 0 -0.1536 2.0980 1.9034 H 0 0 0 0 0 0 -1.4477 -0.9633 2.8461 H 0 0 0 0 0 0 -1.2725 -3.1073 1.6207 H 0 0 0 0 0 0 -0.7066 -3.1153 -0.8028 H 0 0 0 0 0 0 -0.3153 -1.0051 -1.9956 H 0 0 0 0 0 0 -0.3030 2.3013 -0.2646 H 0 0 0 0 0 0 0.7824 3.5706 -2.3779 H 0 0 0 0 0 0 -0.5336 3.5501 -3.5490 H 0 0 0 0 0 0 -3.6651 6.1699 -0.2304 H 0 0 0 0 0 0 -2.2726 5.8294 2.2576 H 0 0 0 0 0 0 -0.5938 5.3493 2.1139 H 0 0 0 0 0 0 -0.3001 12.6009 -0.3139 H 0 0 0 0 0 0 1.4163 12.2156 -0.2242 H 0 0 0 0 0 0 0.3049 11.1017 -1.0159 H 0 0 0 0 0 0 1.7976 14.1034 4.2119 H 0 0 0 0 0 0 0.3462 13.3372 4.8641 H 0 0 0 0 0 0 1.8103 12.3736 4.5648 H 0 0 0 0 0 0 0.8568 10.3087 5.2331 H 0 0 0 0 0 0 -0.6067 11.3084 5.1730 H 0 0 0 0 0 0 -0.7407 9.5674 5.1772 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 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 31 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03533599 > 11.8282 > 0.000180119 > 1 > ZINC03533599-1265 $$$$ ZINC03533716 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.3150 -0.1120 -0.8035 C 0 0 0 0 0 0 0.0366 1.3678 -0.7346 C 0 0 0 0 0 0 1.1403 1.7389 -1.1235 O 0 0 0 0 0 0 -0.9239 2.1736 -0.2497 N 0 0 0 0 0 0 -0.9140 3.5830 -0.0565 C 0 0 0 0 0 0 0.2587 4.3753 -0.0633 C 0 0 0 0 0 0 0.1845 5.7658 0.1502 C 0 0 0 0 0 0 -1.0619 6.3952 0.3822 C 0 0 0 0 0 0 -2.2284 5.5981 0.3985 C 0 0 0 0 0 0 -2.1548 4.2083 0.1844 C 0 0 0 0 0 0 -1.1825 7.8663 0.6128 C 0 0 0 0 0 0 -2.2642 8.4148 0.8300 O 0 0 0 0 0 0 0.1102 8.6859 0.5699 C 0 0 0 0 0 0 -0.1384 10.4642 0.8564 S 0 0 0 0 0 0 1.4762 11.1366 0.7399 C 0 0 0 0 0 0 1.6747 12.4737 0.8854 N 0 0 0 0 0 0 2.9974 12.5063 0.7298 C 0 0 0 0 0 0 3.5065 11.2773 0.5056 N 0 0 0 0 0 0 2.5232 10.3500 0.5301 N 0 0 0 0 0 0 4.8815 10.9902 0.3535 C 0 0 0 0 0 0 5.6356 11.5789 -0.6848 C 0 0 0 0 0 0 7.0044 11.2754 -0.8234 C 0 0 0 0 0 0 7.6206 10.3758 0.0686 C 0 0 0 0 0 0 6.8666 9.7734 1.0947 C 0 0 0 0 0 0 5.4978 10.0766 1.2337 C 0 0 0 0 0 0 3.8215 13.7524 0.8542 C 0 0 0 0 0 0 3.1977 15.1273 0.7443 C 0 0 0 0 0 0 4.1013 14.6219 -0.3514 C 0 0 0 0 0 0 0.5306 -0.6847 -1.1861 H 0 0 0 0 0 0 -0.5627 -0.4947 0.1865 H 0 0 0 0 0 0 -1.1626 -0.2741 -1.4692 H 0 0 0 0 0 0 -1.7915 1.7149 -0.0251 H 0 0 0 0 0 0 1.2333 3.9397 -0.2245 H 0 0 0 0 0 0 1.1069 6.3271 0.1320 H 0 0 0 0 0 0 -3.1931 6.0542 0.5762 H 0 0 0 0 0 0 -3.0674 3.6306 0.2025 H 0 0 0 0 0 0 0.7978 8.3075 1.3256 H 0 0 0 0 0 0 0.5829 8.5554 -0.4032 H 0 0 0 0 0 0 5.1648 12.2536 -1.3842 H 0 0 0 0 0 0 7.5802 11.7265 -1.6187 H 0 0 0 0 0 0 8.6699 10.1401 -0.0401 H 0 0 0 0 0 0 7.3361 9.0752 1.7727 H 0 0 0 0 0 0 4.9167 9.6094 2.0159 H 0 0 0 0 0 0 4.6138 13.6188 1.5885 H 0 0 0 0 0 0 2.1317 15.1852 0.5307 H 0 0 0 0 0 0 3.5828 15.9047 1.4006 H 0 0 0 0 0 0 5.0924 15.0630 -0.4330 H 0 0 0 0 0 0 3.6322 14.3456 -1.2939 H 0 0 0 0 0 0 1 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 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 13 38 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 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 43 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03533716 > 9.95259 > 5.53633e-05 > 1 > ZINC03533716-1266 $$$$ ZINC03534168 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.0577 -0.2418 -1.0080 C 0 0 0 0 0 0 -6.8134 0.8905 -0.2415 C 0 0 0 0 0 0 -7.8650 1.4556 -1.2381 C 0 0 0 0 0 0 -8.5353 0.7066 -1.9440 O 0 0 0 0 0 0 -8.0724 2.7713 -1.2954 N 0 0 0 0 0 0 -7.5093 3.6906 -0.3968 C 0 0 0 0 0 0 -8.0452 4.9918 -0.3223 C 0 0 0 0 0 0 -7.5419 5.9045 0.6217 C 0 0 0 0 0 0 -6.5173 5.5088 1.5000 C 0 0 0 0 0 0 -5.9757 4.2118 1.4161 C 0 0 0 0 0 0 -6.4387 3.2947 0.4356 C 0 0 0 0 0 0 -5.9026 1.9652 0.2822 N 0 0 0 0 0 0 -4.6182 1.6870 0.6355 C 0 0 0 0 0 0 -4.2916 0.6391 1.1965 O 0 0 0 0 0 0 -3.5215 2.7228 0.3495 C 0 0 0 0 0 0 -2.4100 2.0569 -0.2322 O 0 0 0 0 0 0 -1.2931 2.7444 -0.5197 C 0 0 0 0 0 0 -1.1955 3.9551 -0.3137 O 0 0 0 0 0 0 -0.2181 1.8739 -1.1052 C 0 0 0 0 0 0 -0.3160 0.4657 -0.9631 C 0 0 0 0 0 0 0.6684 -0.3921 -1.4846 C 0 0 0 0 0 0 1.7756 0.1472 -2.1625 C 0 0 0 0 0 0 1.8875 1.5404 -2.3138 C 0 0 0 0 0 0 0.9028 2.4213 -1.7936 C 0 0 0 0 0 0 0.9883 3.7913 -1.9501 O 0 0 0 0 0 0 2.1405 4.3469 -2.5674 C 0 0 0 0 0 0 3.0427 -0.8865 -2.8391 S 0 0 0 0 0 0 2.6389 -2.6144 -2.4627 C 0 0 0 0 0 0 -7.5789 0.2617 0.9436 C 0 0 0 0 0 0 -5.4495 -0.8640 -0.3527 H 0 0 0 0 0 0 -6.7410 -0.9395 -1.4946 H 0 0 0 0 0 0 -5.4091 0.1630 -1.7857 H 0 0 0 0 0 0 -8.7823 3.0880 -1.9363 H 0 0 0 0 0 0 -8.8553 5.2934 -0.9707 H 0 0 0 0 0 0 -7.9568 6.9003 0.6872 H 0 0 0 0 0 0 -6.1490 6.2010 2.2443 H 0 0 0 0 0 0 -5.2111 3.9399 2.1287 H 0 0 0 0 0 0 -3.2249 3.1990 1.2853 H 0 0 0 0 0 0 -3.8774 3.4954 -0.3346 H 0 0 0 0 0 0 -1.1488 0.0180 -0.4393 H 0 0 0 0 0 0 0.5559 -1.4564 -1.3519 H 0 0 0 0 0 0 2.7505 1.9089 -2.8455 H 0 0 0 0 0 0 3.0504 4.0853 -2.0256 H 0 0 0 0 0 0 2.2301 4.0270 -3.6063 H 0 0 0 0 0 0 2.0581 5.4337 -2.5649 H 0 0 0 0 0 0 2.5840 -2.7706 -1.3852 H 0 0 0 0 0 0 1.6855 -2.8933 -2.9119 H 0 0 0 0 0 0 3.4101 -3.2720 -2.8639 H 0 0 0 0 0 0 -8.1489 1.0113 1.4940 H 0 0 0 0 0 0 -8.2824 -0.5007 0.6051 H 0 0 0 0 0 0 -6.8981 -0.2162 1.6487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 1 0 0 0 2 3 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 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 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 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 27 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03534168 > 30.9521 > 0.000105177 > 1 > ZINC03534168-1267 $$$$ ZINC03534285 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.5213 5.7042 -3.3144 C 0 0 0 0 0 0 2.2392 4.8683 -3.4443 C 0 0 0 0 0 0 1.7884 4.7848 -4.9114 C 0 0 0 0 0 0 2.4223 3.4710 -2.8289 C 0 0 0 0 0 0 1.1674 2.8046 -2.8168 O 0 0 0 0 0 0 1.1118 1.5232 -2.3143 C 0 0 0 0 0 0 -0.1446 0.8879 -2.3288 C 0 0 0 0 0 0 -0.2981 -0.4223 -1.8354 C 0 0 0 0 0 0 0.8089 -1.1285 -1.3154 C 0 0 0 0 0 0 2.0728 -0.4920 -1.2977 C 0 0 0 0 0 0 2.2241 0.8192 -1.7913 C 0 0 0 0 0 0 0.6164 -2.5149 -0.8010 C 0 0 0 0 0 0 -0.4749 -3.0857 -0.7623 O 0 0 0 0 0 0 1.7582 -3.0834 -0.3926 O 0 0 0 0 0 0 1.7395 -4.4001 0.1397 C 0 0 0 0 0 0 3.1673 -4.7829 0.5555 C 0 0 0 0 0 0 3.8137 -3.9715 1.2209 O 0 0 0 0 0 0 3.6593 -5.9995 0.1958 N 0 0 0 0 0 0 2.8191 -7.1708 0.2172 C 0 0 0 0 0 0 1.7056 -7.3133 1.0873 C 0 0 0 0 0 0 0.9024 -8.4689 1.0436 C 0 0 0 0 0 0 1.2082 -9.5080 0.1467 C 0 0 0 0 0 0 2.3358 -9.4033 -0.6870 C 0 0 0 0 0 0 3.1447 -8.2506 -0.6334 C 0 0 0 0 0 0 4.3055 -8.1944 -1.4202 N 0 0 0 0 0 0 5.2900 -7.3160 -1.2287 C 0 0 0 0 0 0 6.3460 -7.4482 -1.8417 O 0 0 0 0 0 0 5.1003 -6.1687 -0.1961 C 0 0 0 0 0 0 5.7170 -4.8918 -0.8516 C 0 0 0 0 0 0 5.9225 -6.5271 1.0614 C 0 0 0 0 0 0 4.3509 5.2461 -3.8539 H 0 0 0 0 0 0 3.3786 6.7088 -3.7138 H 0 0 0 0 0 0 3.8199 5.8074 -2.2706 H 0 0 0 0 0 0 1.4555 5.3773 -2.8809 H 0 0 0 0 0 0 0.8502 4.2364 -5.0033 H 0 0 0 0 0 0 1.6282 5.7773 -5.3331 H 0 0 0 0 0 0 2.5299 4.2750 -5.5272 H 0 0 0 0 0 0 2.7947 3.5650 -1.8074 H 0 0 0 0 0 0 3.1538 2.9019 -3.4054 H 0 0 0 0 0 0 -1.0008 1.4149 -2.7239 H 0 0 0 0 0 0 -1.2752 -0.8844 -1.8590 H 0 0 0 0 0 0 2.9416 -0.9988 -0.9020 H 0 0 0 0 0 0 3.2071 1.2627 -1.7548 H 0 0 0 0 0 0 1.0871 -4.4402 1.0132 H 0 0 0 0 0 0 1.3517 -5.0887 -0.6133 H 0 0 0 0 0 0 1.4526 -6.5528 1.8112 H 0 0 0 0 0 0 0.0519 -8.5612 1.7045 H 0 0 0 0 0 0 0.5912 -10.3948 0.1144 H 0 0 0 0 0 0 2.5826 -10.2208 -1.3492 H 0 0 0 0 0 0 4.4851 -8.9357 -2.0786 H 0 0 0 0 0 0 5.8454 -4.0728 -0.1449 H 0 0 0 0 0 0 6.7169 -5.0724 -1.2491 H 0 0 0 0 0 0 5.1061 -4.5298 -1.6793 H 0 0 0 0 0 0 5.5473 -7.4329 1.5395 H 0 0 0 0 0 0 6.9723 -6.6972 0.8170 H 0 0 0 0 0 0 5.8879 -5.7268 1.8012 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03534285 > 21.9482 > 7.30552e-05 > 1 > ZINC03534285-1268 $$$$ ZINC03537025 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.0529 11.7671 -4.2063 C 0 0 0 0 0 0 3.5638 10.6732 -3.2621 C 0 0 0 0 0 0 3.6929 11.2000 -1.8950 N 0 0 0 0 0 0 5.0250 11.6588 -1.4650 C 0 0 0 0 0 0 5.9882 10.4908 -1.1988 C 0 0 0 0 0 0 2.4044 10.9910 -0.7509 S 0 0 0 0 0 0 1.1528 10.8999 -1.5177 O 0 0 0 0 0 0 2.5737 12.0072 0.2980 O 0 0 0 0 0 0 2.7460 9.3785 -0.0468 C 0 0 0 0 0 0 3.4212 9.2780 1.1840 C 0 0 0 0 0 0 3.6976 8.0083 1.7283 C 0 0 0 0 0 0 3.2981 6.8344 1.0424 C 0 0 0 0 0 0 2.5963 6.9501 -0.1780 C 0 0 0 0 0 0 2.3243 8.2198 -0.7255 C 0 0 0 0 0 0 3.5259 5.5280 1.5494 N 0 0 0 0 0 0 4.4919 5.1131 2.3859 C 0 0 0 0 0 0 5.4110 5.8243 2.7886 O 0 0 0 0 0 0 4.4407 3.6331 2.7891 C 0 0 0 0 0 0 4.6638 3.3689 4.2160 N 0 0 0 0 0 0 6.0684 3.2059 4.5963 C 0 0 0 0 0 0 6.2108 2.1760 5.7174 C 0 0 0 0 0 0 5.3691 2.5979 6.9236 C 0 0 0 0 0 0 3.9837 3.0771 6.5171 C 0 0 0 0 0 0 3.6968 3.4509 5.1741 C 0 0 0 0 0 0 2.3877 3.9013 4.8704 C 0 0 0 0 0 0 1.3950 3.9768 5.8657 C 0 0 0 0 0 0 1.6918 3.6024 7.1871 C 0 0 0 0 0 0 2.9847 3.1553 7.5099 C 0 0 0 0 0 0 2.0794 12.1395 -3.8841 H 0 0 0 0 0 0 3.7386 12.6138 -4.2409 H 0 0 0 0 0 0 2.9415 11.3858 -5.2213 H 0 0 0 0 0 0 4.5189 10.2897 -3.6193 H 0 0 0 0 0 0 2.8702 9.8319 -3.2637 H 0 0 0 0 0 0 5.4384 12.3171 -2.2298 H 0 0 0 0 0 0 4.9261 12.2695 -0.5665 H 0 0 0 0 0 0 5.6162 9.8291 -0.4184 H 0 0 0 0 0 0 6.1633 9.8899 -2.0903 H 0 0 0 0 0 0 6.9567 10.8659 -0.8675 H 0 0 0 0 0 0 3.7268 10.1754 1.7023 H 0 0 0 0 0 0 4.2109 7.9547 2.6779 H 0 0 0 0 0 0 2.2675 6.0690 -0.7096 H 0 0 0 0 0 0 1.7902 8.3162 -1.6592 H 0 0 0 0 0 0 2.9087 4.8069 1.2143 H 0 0 0 0 0 0 5.1886 3.1137 2.1894 H 0 0 0 0 0 0 3.4968 3.1832 2.4805 H 0 0 0 0 0 0 6.4545 4.1737 4.9222 H 0 0 0 0 0 0 6.6871 2.9004 3.7518 H 0 0 0 0 0 0 7.2552 2.0504 6.0042 H 0 0 0 0 0 0 5.8661 1.2072 5.3532 H 0 0 0 0 0 0 5.8625 3.4187 7.4449 H 0 0 0 0 0 0 5.2874 1.7724 7.6311 H 0 0 0 0 0 0 2.1171 4.2104 3.8746 H 0 0 0 0 0 0 0.4050 4.3274 5.6140 H 0 0 0 0 0 0 0.9314 3.6624 7.9526 H 0 0 0 0 0 0 3.2107 2.8740 8.5280 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03537025 > -2.01896 > 8.86891e-05 > 1 > ZINC03537025-1269 $$$$ ZINC03542733 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -8.8282 8.4643 0.0048 C 0 0 0 0 0 0 -7.9542 7.2527 -0.0613 C 0 0 0 0 0 0 -6.5957 7.1629 0.0070 C 0 0 0 0 0 0 -6.2249 5.7935 -0.1056 C 0 0 0 0 0 0 -7.3864 5.0657 -0.2308 C 0 0 0 0 0 0 -8.4551 5.9651 -0.2163 N 0 0 0 0 0 0 -9.8730 5.6346 -0.3458 C 0 0 0 0 0 0 -10.5491 5.3748 1.0140 C 0 0 1 0 0 0 -10.3578 6.2091 1.6916 H 0 0 0 0 0 0 -12.0530 5.1232 0.9237 C 0 0 0 0 0 0 -12.3598 4.3110 2.1752 C 0 0 0 0 0 0 -10.9844 3.8768 2.6887 C 0 0 0 0 0 0 -10.0923 4.1791 1.6271 O 0 0 0 0 0 0 -7.5863 3.5806 -0.3642 C 0 0 0 0 0 0 -4.8605 5.1980 -0.0986 C 0 0 0 0 0 0 -4.6445 3.9926 -0.2493 O 0 0 0 0 0 0 -3.7065 6.1789 0.1236 C 0 0 0 0 0 0 -2.4575 5.5159 -0.0211 O 0 0 0 0 0 0 -1.3453 6.1030 0.4176 C 0 0 0 0 0 0 -1.3388 7.2262 0.9252 O 0 0 0 0 0 0 -0.1104 5.3065 0.1890 C 0 0 0 0 0 0 1.0371 5.9954 -0.0095 C 0 0 0 0 0 0 2.2963 5.3402 -0.3321 C 0 0 0 0 0 0 3.3559 5.9335 -0.5007 O 0 0 0 0 0 0 2.2420 4.0040 -0.4504 N 0 0 0 0 0 0 3.1073 3.5463 -0.6866 H 0 0 0 0 0 0 1.1021 3.1998 -0.2115 C 0 0 0 0 0 0 -0.1247 3.8117 0.1439 C 0 0 0 0 0 0 -1.2138 2.9648 0.4786 C 0 0 0 0 0 0 -1.0945 1.5642 0.3928 C 0 0 0 0 0 0 0.1204 0.9794 -0.0052 C 0 0 0 0 0 0 1.2244 1.7983 -0.2991 C 0 0 0 0 0 0 -9.5890 8.3611 0.7782 H 0 0 0 0 0 0 -8.2410 9.3526 0.2384 H 0 0 0 0 0 0 -9.3259 8.6393 -0.9490 H 0 0 0 0 0 0 -5.9328 8.0082 0.1237 H 0 0 0 0 0 0 -10.3762 6.4573 -0.8523 H 0 0 0 0 0 0 -9.9903 4.7806 -1.0115 H 0 0 0 0 0 0 -12.6286 6.0472 0.8640 H 0 0 0 0 0 0 -12.2806 4.5269 0.0391 H 0 0 0 0 0 0 -12.9851 3.4506 1.9346 H 0 0 0 0 0 0 -12.8808 4.9049 2.9269 H 0 0 0 0 0 0 -10.9457 2.8182 2.9475 H 0 0 0 0 0 0 -10.7018 4.4534 3.5710 H 0 0 0 0 0 0 -7.0040 3.0467 0.3867 H 0 0 0 0 0 0 -8.6180 3.2663 -0.2271 H 0 0 0 0 0 0 -7.2581 3.2358 -1.3446 H 0 0 0 0 0 0 -3.8054 6.6033 1.1237 H 0 0 0 0 0 0 -3.7739 6.9945 -0.5967 H 0 0 0 0 0 0 1.0361 7.0758 0.0230 H 0 0 0 0 0 0 -2.1633 3.3516 0.8122 H 0 0 0 0 0 0 -1.9418 0.9392 0.6375 H 0 0 0 0 0 0 0.2088 -0.0957 -0.0688 H 0 0 0 0 0 0 2.1629 1.3423 -0.5790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03542733 > 8_R_13_7_10_9 > 22.1936 > 6.31657e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03542733-1270 $$$$ ZINC03547296 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.8655 1.3376 -2.2096 C 0 0 0 0 0 0 -0.1205 1.7789 -1.1177 C 0 0 0 0 0 0 -1.5636 1.7698 -1.6502 C 0 0 0 0 0 0 0.0438 0.9193 0.1529 C 0 0 0 0 0 0 -0.7896 1.4095 1.3246 C 0 0 0 0 0 0 -0.3852 2.5472 2.0522 C 0 0 0 0 0 0 -1.1566 3.0047 3.1377 C 0 0 0 0 0 0 -2.3408 2.3282 3.5063 C 0 0 0 0 0 0 -2.7392 1.1859 2.7806 C 0 0 0 0 0 0 -1.9681 0.7290 1.6945 C 0 0 0 0 0 0 -3.1833 2.8229 4.6720 C 0 0 1 0 0 0 -4.1213 2.2627 4.6751 H 0 0 0 0 0 0 -2.4725 2.5774 6.0127 C 0 0 0 0 0 0 -3.4948 4.2349 4.5007 N 0 0 0 0 0 0 -4.5610 4.8614 5.0090 C 0 0 0 0 0 0 -5.3710 4.3263 5.7622 O 0 0 0 0 0 0 -4.6849 6.3122 4.6534 C 0 0 0 0 0 0 -4.3271 6.7877 3.3685 C 0 0 0 0 0 0 -4.4812 8.1515 3.0438 C 0 0 0 0 0 0 -5.0102 9.0465 3.9948 C 0 0 0 0 0 0 -5.3881 8.5692 5.2647 C 0 0 0 0 0 0 -5.2168 7.2138 5.6000 C 0 0 0 0 0 0 -6.0866 9.6956 6.4707 S 0 0 0 0 0 0 -5.7550 9.1997 7.8140 O 0 0 0 0 0 0 -5.7447 11.0695 6.0739 O 0 0 0 0 0 0 -7.7949 9.5167 6.2672 N 0 0 0 0 0 0 -8.4439 10.1124 5.0870 C 0 0 0 0 0 0 -8.7314 9.0426 4.0185 C 0 0 0 0 0 0 -9.4865 7.9806 4.5866 O 0 0 0 0 0 0 -8.7788 7.3188 5.6281 C 0 0 0 0 0 0 -8.4615 8.3021 6.7723 C 0 0 0 0 0 0 0.6774 0.3104 -2.5240 H 0 0 0 0 0 0 0.7878 1.9739 -3.0919 H 0 0 0 0 0 0 1.8961 1.3939 -1.8577 H 0 0 0 0 0 0 0.1282 2.8091 -0.8583 H 0 0 0 0 0 0 -1.8879 0.7599 -1.9030 H 0 0 0 0 0 0 -2.2628 2.1680 -0.9142 H 0 0 0 0 0 0 -1.6569 2.3833 -2.5467 H 0 0 0 0 0 0 -0.2067 -0.1204 -0.0627 H 0 0 0 0 0 0 1.0891 0.9151 0.4652 H 0 0 0 0 0 0 0.5199 3.0708 1.7796 H 0 0 0 0 0 0 -0.8278 3.8713 3.6923 H 0 0 0 0 0 0 -3.6409 0.6550 3.0504 H 0 0 0 0 0 0 -2.2876 -0.1441 1.1438 H 0 0 0 0 0 0 -1.5291 3.1198 6.0764 H 0 0 0 0 0 0 -3.0944 2.8894 6.8526 H 0 0 0 0 0 0 -2.2543 1.5174 6.1459 H 0 0 0 0 0 0 -2.8819 4.7673 3.9061 H 0 0 0 0 0 0 -3.9450 6.1095 2.6181 H 0 0 0 0 0 0 -4.2021 8.5101 2.0630 H 0 0 0 0 0 0 -5.1362 10.0932 3.7576 H 0 0 0 0 0 0 -5.5082 6.8690 6.5827 H 0 0 0 0 0 0 -9.3812 10.5710 5.4032 H 0 0 0 0 0 0 -7.8316 10.9157 4.6763 H 0 0 0 0 0 0 -7.8090 8.6557 3.5846 H 0 0 0 0 0 0 -9.3025 9.4799 3.1993 H 0 0 0 0 0 0 -7.8732 6.8649 5.2273 H 0 0 0 0 0 0 -9.3924 6.4997 6.0038 H 0 0 0 0 0 0 -7.8535 7.8199 7.5387 H 0 0 0 0 0 0 -9.3902 8.5989 7.2602 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03547296 > 11_R_14_8_13_12 > -15.9278 > 7.07481e-05 > 1 > 11_R_14_8_13_12 > 11_R_14_8_13_12 > ZINC03547296-1271 $$$$ ZINC03549272 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.6714 4.7497 -0.5990 C 0 0 0 0 0 0 -3.5029 3.9863 -0.3384 O 0 0 0 0 0 0 -2.2833 4.6302 -0.2962 C 0 0 0 0 0 0 -2.1141 5.9753 -0.7208 C 0 0 0 0 0 0 -0.8466 6.5876 -0.6887 C 0 0 0 0 0 0 0.2637 5.8596 -0.2297 C 0 0 0 0 0 0 0.1184 4.5279 0.1903 C 0 0 0 0 0 0 -1.1488 3.9031 0.1584 C 0 0 0 0 0 0 -1.2643 2.4872 0.6460 C 0 0 0 0 0 0 -2.1118 2.1491 1.4691 O 0 0 0 0 0 0 -0.3654 1.6415 0.1233 N 0 0 0 0 0 0 -0.2626 0.2234 0.4437 C 0 0 0 0 0 0 0.6167 0.0156 1.6938 C 0 0 0 0 0 0 0.8057 -1.4775 2.0068 C 0 0 0 0 0 0 1.3790 -2.2346 0.7985 C 0 0 0 0 0 0 0.5005 -2.0337 -0.4464 C 0 0 0 0 0 0 0.3145 -0.5411 -0.7633 C 0 0 0 0 0 0 1.8835 6.6185 -0.1608 S 0 0 0 0 0 0 2.8831 5.6422 -0.6214 O 0 0 0 0 0 0 1.8201 7.9768 -0.7202 O 0 0 0 0 0 0 2.1589 6.8095 1.5414 N 0 0 0 0 0 0 3.2245 6.0594 2.2050 C 0 0 0 0 0 0 3.0484 6.2952 3.7195 C 0 0 0 0 0 0 1.8715 7.2247 3.7389 C 0 0 0 0 0 0 1.4247 7.4770 2.4460 C 0 0 0 0 0 0 0.3403 8.3458 2.2203 C 0 0 0 0 0 0 -0.2926 8.9385 3.3354 C 0 0 0 0 0 0 0.1600 8.6673 4.6485 C 0 0 0 0 0 0 1.2566 7.8040 4.8625 C 0 0 0 0 0 0 -4.6743 5.1377 -1.6183 H 0 0 0 0 0 0 -5.5475 4.1108 -0.4885 H 0 0 0 0 0 0 -4.7758 5.5759 0.1056 H 0 0 0 0 0 0 -2.9435 6.5615 -1.0852 H 0 0 0 0 0 0 -0.7201 7.6099 -1.0146 H 0 0 0 0 0 0 0.9891 4.0011 0.5533 H 0 0 0 0 0 0 0.2661 2.0139 -0.5672 H 0 0 0 0 0 0 -1.2621 -0.1685 0.6486 H 0 0 0 0 0 0 1.5926 0.4799 1.5458 H 0 0 0 0 0 0 0.1652 0.5121 2.5543 H 0 0 0 0 0 0 -0.1535 -1.9133 2.2905 H 0 0 0 0 0 0 1.4636 -1.5965 2.8683 H 0 0 0 0 0 0 1.4597 -3.2976 1.0297 H 0 0 0 0 0 0 2.3927 -1.8869 0.5938 H 0 0 0 0 0 0 -0.4741 -2.4968 -0.2849 H 0 0 0 0 0 0 0.9449 -2.5435 -1.3020 H 0 0 0 0 0 0 -0.3453 -0.4319 -1.6254 H 0 0 0 0 0 0 1.2763 -0.1148 -1.0521 H 0 0 0 0 0 0 3.1551 4.9996 1.9573 H 0 0 0 0 0 0 4.1915 6.4221 1.8538 H 0 0 0 0 0 0 2.8188 5.3735 4.2548 H 0 0 0 0 0 0 3.9240 6.7662 4.1671 H 0 0 0 0 0 0 0.0021 8.5702 1.2202 H 0 0 0 0 0 0 -1.1258 9.6089 3.1829 H 0 0 0 0 0 0 -0.3326 9.1291 5.4923 H 0 0 0 0 0 0 1.6132 7.5979 5.8611 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 18 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 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 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03549272 > 18.4651 > 5.7578e-05 > 1 > ZINC03549272-1272 $$$$ ZINC03552908 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.3806 2.0666 1.1432 C 0 0 0 0 0 0 0.4436 2.5483 2.2603 C 0 0 0 0 0 0 -0.9842 2.8809 1.7808 C 0 0 1 0 0 0 -0.8947 3.5537 0.9264 H 0 0 0 0 0 0 -1.7567 1.6392 1.3045 C 0 0 0 0 0 0 -1.7632 3.6231 2.8591 C 0 0 0 0 0 0 -2.0449 3.0068 4.0967 C 0 0 0 0 0 0 -2.7670 3.6976 5.0883 C 0 0 0 0 0 0 -3.2256 5.0112 4.8569 C 0 0 0 0 0 0 -2.9332 5.6334 3.6201 C 0 0 0 0 0 0 -2.2107 4.9408 2.6295 C 0 0 0 0 0 0 -3.9318 5.6459 5.9126 N 0 0 0 0 0 0 -4.7608 6.7038 5.8783 C 0 0 0 0 0 0 -5.0510 7.3235 4.8561 O 0 0 0 0 0 0 -5.3687 7.1285 7.2331 C 0 0 1 0 0 0 -4.5809 7.1014 7.9890 H 0 0 0 0 0 0 -5.9298 8.5607 7.2056 C 0 0 0 0 0 0 -6.4383 6.2539 7.5985 O 0 0 0 0 0 0 -6.2072 5.0331 8.1293 C 0 0 0 0 0 0 -5.0759 4.5915 8.3456 O 0 0 0 0 0 0 -7.4585 4.2773 8.4261 C 0 0 0 0 0 0 -8.7394 4.8082 8.1300 C 0 0 0 0 0 0 -9.9041 4.0673 8.4183 C 0 0 0 0 0 0 -9.7929 2.7888 8.9960 C 0 0 0 0 0 0 -8.5294 2.2516 9.3049 C 0 0 0 0 0 0 -7.3661 2.9937 9.0156 C 0 0 0 0 0 0 -11.2726 1.8700 9.4099 S 0 0 0 0 0 0 -12.3638 2.3352 8.5430 O 0 0 0 0 0 0 -10.9288 0.4428 9.4714 O 0 0 0 0 0 0 -11.6652 2.4041 11.1052 C 0 0 0 0 0 0 2.3919 1.9226 1.5244 H 0 0 0 0 0 0 1.4347 2.7924 0.3313 H 0 0 0 0 0 0 1.0533 1.1154 0.7241 H 0 0 0 0 0 0 0.4132 1.8082 3.0607 H 0 0 0 0 0 0 0.8813 3.4466 2.6985 H 0 0 0 0 0 0 -1.2604 1.1544 0.4645 H 0 0 0 0 0 0 -1.8626 0.9003 2.0987 H 0 0 0 0 0 0 -2.7586 1.9124 0.9718 H 0 0 0 0 0 0 -1.7083 1.9990 4.2905 H 0 0 0 0 0 0 -2.9710 3.2033 6.0272 H 0 0 0 0 0 0 -3.2479 6.6443 3.4088 H 0 0 0 0 0 0 -2.0024 5.4332 1.6908 H 0 0 0 0 0 0 -3.8848 5.1834 6.8120 H 0 0 0 0 0 0 -6.7539 8.6493 6.4963 H 0 0 0 0 0 0 -6.3010 8.8557 8.1866 H 0 0 0 0 0 0 -5.1625 9.2773 6.9105 H 0 0 0 0 0 0 -8.8449 5.7836 7.6757 H 0 0 0 0 0 0 -10.8823 4.4673 8.1910 H 0 0 0 0 0 0 -8.4609 1.2704 9.7532 H 0 0 0 0 0 0 -6.3986 2.5696 9.2476 H 0 0 0 0 0 0 -11.8400 3.4774 11.1055 H 0 0 0 0 0 0 -12.5632 1.8798 11.4249 H 0 0 0 0 0 0 -10.8328 2.1497 11.7571 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 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 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 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03552908 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > -28.2664 > 7.38636e-05 > 1 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > ZINC03552908-1273 $$$$ ZINC03553607 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.2891 1.7450 -2.5003 C 0 0 0 0 0 0 0.1738 0.4004 -1.7679 C 0 0 0 0 0 0 1.1890 -0.6597 -2.2417 C 0 0 1 0 0 0 1.1752 -0.6858 -3.3310 H 0 0 0 0 0 0 2.6380 -0.2801 -1.8774 C 0 0 0 0 0 0 0.7790 -2.0537 -1.7460 C 0 0 0 0 0 0 1.3012 -2.5529 -0.5291 C 0 0 0 0 0 0 0.9469 -3.8304 -0.0599 C 0 0 0 0 0 0 0.0530 -4.6242 -0.7967 C 0 0 0 0 0 0 -0.4911 -4.1374 -1.9980 C 0 0 0 0 0 0 -0.1348 -2.8563 -2.4856 C 0 0 0 0 0 0 -0.7172 -2.3150 -3.6656 N 0 0 0 0 0 0 -1.2210 -2.9402 -4.7422 C 0 0 0 0 0 0 -1.3577 -4.1560 -4.8575 O 0 0 0 0 0 0 -1.7110 -2.0151 -5.8218 C 0 0 0 0 0 0 -1.0492 -0.7921 -6.0961 C 0 0 0 0 0 0 -1.5184 0.0568 -7.1194 C 0 0 0 0 0 0 -2.6429 -0.3187 -7.8790 C 0 0 0 0 0 0 -3.2949 -1.5415 -7.6328 C 0 0 0 0 0 0 -2.8259 -2.3879 -6.6076 C 0 0 0 0 0 0 -3.2457 0.7670 -9.1710 S 0 0 0 0 0 0 -2.1655 1.6931 -9.5426 O 0 0 0 0 0 0 -3.9300 -0.0459 -10.1873 O 0 0 0 0 0 0 -4.4518 1.6911 -8.3419 N 0 0 0 0 0 0 -5.7897 1.1134 -8.1249 C 0 0 0 0 0 0 -6.8627 1.9203 -8.8726 C 0 0 0 0 0 0 -7.3455 3.1638 -8.1131 C 0 0 0 0 0 0 -6.2413 4.1912 -7.8269 C 0 0 0 0 0 0 -5.1544 3.6608 -6.8778 C 0 0 0 0 0 0 -4.0260 2.8862 -7.5865 C 0 0 0 0 0 0 1.2448 2.2306 -2.3026 H 0 0 0 0 0 0 0.1902 1.6224 -3.5791 H 0 0 0 0 0 0 -0.4940 2.4296 -2.1730 H 0 0 0 0 0 0 0.2672 0.5495 -0.6911 H 0 0 0 0 0 0 -0.8382 0.0248 -1.9248 H 0 0 0 0 0 0 2.7642 -0.1052 -0.8093 H 0 0 0 0 0 0 3.3341 -1.0646 -2.1769 H 0 0 0 0 0 0 2.9485 0.6313 -2.3878 H 0 0 0 0 0 0 1.9818 -1.9647 0.0664 H 0 0 0 0 0 0 1.3585 -4.1998 0.8684 H 0 0 0 0 0 0 -0.2262 -5.6039 -0.4370 H 0 0 0 0 0 0 -1.1965 -4.7636 -2.5236 H 0 0 0 0 0 0 -0.6844 -1.3132 -3.7432 H 0 0 0 0 0 0 -0.1698 -0.4996 -5.5410 H 0 0 0 0 0 0 -1.0187 0.9902 -7.3362 H 0 0 0 0 0 0 -4.1454 -1.8243 -8.2362 H 0 0 0 0 0 0 -3.3222 -3.3315 -6.4236 H 0 0 0 0 0 0 -5.7998 0.0942 -8.5123 H 0 0 0 0 0 0 -6.0067 1.0214 -7.0608 H 0 0 0 0 0 0 -7.7245 1.2741 -9.0435 H 0 0 0 0 0 0 -6.4998 2.1948 -9.8646 H 0 0 0 0 0 0 -7.8166 2.8611 -7.1772 H 0 0 0 0 0 0 -8.1297 3.6454 -8.6985 H 0 0 0 0 0 0 -6.7056 5.0656 -7.3694 H 0 0 0 0 0 0 -5.7946 4.5419 -8.7586 H 0 0 0 0 0 0 -5.5942 3.0728 -6.0719 H 0 0 0 0 0 0 -4.6937 4.5172 -6.3838 H 0 0 0 0 0 0 -3.2828 2.5807 -6.8496 H 0 0 0 0 0 0 -3.5063 3.5550 -8.2747 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 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC03553607 > 3_R_6_2_5_4 > 14.1419 > 7.25135e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03553607-1274 $$$$ ZINC03554519 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.8015 -6.5702 0.9684 C 0 0 0 0 0 0 -3.0124 -5.1604 0.4565 C 0 0 0 0 0 0 -2.8133 -4.0589 1.3134 C 0 0 0 0 0 0 -3.0141 -2.7486 0.8382 C 0 0 0 0 0 0 -3.4160 -2.5305 -0.4970 C 0 0 0 0 0 0 -3.6201 -3.6340 -1.3512 C 0 0 0 0 0 0 -3.4186 -4.9445 -0.8761 C 0 0 0 0 0 0 -3.6238 -1.1177 -1.0091 C 0 0 0 0 0 0 -2.4379 -0.3048 -0.8023 N 0 0 0 0 0 0 -2.3732 1.0033 -1.0620 C 0 0 0 0 0 0 -3.3272 1.6557 -1.4784 O 0 0 0 0 0 0 -1.0643 1.6622 -0.7446 C 0 0 0 0 0 0 0.1658 0.9921 -0.9523 C 0 0 0 0 0 0 1.3876 1.6380 -0.6703 C 0 0 0 0 0 0 1.3896 2.9625 -0.1896 C 0 0 0 0 0 0 0.1674 3.6350 0.0026 C 0 0 0 0 0 0 -1.0541 2.9923 -0.2712 C 0 0 0 0 0 0 0.1609 5.3266 0.5935 S 0 0 0 0 0 0 -1.0406 5.5257 1.4171 O 0 0 0 0 0 0 1.4974 5.6473 1.1171 O 0 0 0 0 0 0 -0.0559 6.2290 -0.8675 N 0 0 0 0 0 0 1.0973 6.4594 -1.7531 C 0 0 0 0 0 0 1.4639 7.9512 -1.7870 C 0 0 0 0 0 0 0.6008 8.7814 -2.7482 C 0 0 0 0 0 0 -0.9014 8.7534 -2.4290 C 0 0 0 0 0 0 -1.5301 7.3618 -2.6110 C 0 0 0 0 0 0 -1.4268 6.4575 -1.3672 C 0 0 0 0 0 0 -3.7313 -6.9634 1.3800 H 0 0 0 0 0 0 -2.4741 -7.2315 0.1657 H 0 0 0 0 0 0 -2.0428 -6.5915 1.7513 H 0 0 0 0 0 0 -2.5101 -4.2143 2.3390 H 0 0 0 0 0 0 -2.8663 -1.9116 1.5058 H 0 0 0 0 0 0 -3.9308 -3.4828 -2.3750 H 0 0 0 0 0 0 -3.5794 -5.7828 -1.5390 H 0 0 0 0 0 0 -4.4732 -0.6742 -0.4858 H 0 0 0 0 0 0 -3.8760 -1.1273 -2.0710 H 0 0 0 0 0 0 -1.6250 -0.7605 -0.4208 H 0 0 0 0 0 0 0.1836 -0.0165 -1.3407 H 0 0 0 0 0 0 2.3236 1.1212 -0.8282 H 0 0 0 0 0 0 2.3186 3.4693 0.0288 H 0 0 0 0 0 0 -1.9806 3.5270 -0.1145 H 0 0 0 0 0 0 1.9522 5.9026 -1.3676 H 0 0 0 0 0 0 0.9114 6.0559 -2.7484 H 0 0 0 0 0 0 2.5046 8.0459 -2.0990 H 0 0 0 0 0 0 1.4196 8.3676 -0.7791 H 0 0 0 0 0 0 0.7638 8.4420 -3.7718 H 0 0 0 0 0 0 0.9465 9.8154 -2.7194 H 0 0 0 0 0 0 -1.4018 9.4503 -3.1023 H 0 0 0 0 0 0 -1.0863 9.1255 -1.4201 H 0 0 0 0 0 0 -1.1260 6.8661 -3.4940 H 0 0 0 0 0 0 -2.5917 7.4948 -2.8235 H 0 0 0 0 0 0 -1.8846 5.4927 -1.5865 H 0 0 0 0 0 0 -2.0163 6.8923 -0.5583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 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 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03554519 > -11.731 > 9.45739e-05 > 1 > ZINC03554519-1275 $$$$ ZINC03554574 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.7953 0.0983 -0.1270 C 0 0 0 0 0 0 -8.6270 -0.8865 0.0288 C 0 0 0 0 0 0 -8.6574 -1.9801 -1.0492 C 0 0 0 0 0 0 -7.2871 -0.1635 0.0517 C 0 0 0 0 0 0 -6.4680 -0.2285 1.1989 C 0 0 0 0 0 0 -5.2268 0.4361 1.2261 C 0 0 0 0 0 0 -4.7927 1.1736 0.1055 C 0 0 0 0 0 0 -5.6081 1.2401 -1.0429 C 0 0 0 0 0 0 -6.8489 0.5750 -1.0689 C 0 0 0 0 0 0 -3.4538 1.8837 0.1322 C 0 0 0 0 0 0 -2.3169 0.9835 -0.3715 C 0 0 0 0 0 0 -1.0402 1.6852 -0.3402 N 0 0 0 0 0 0 0.1158 1.1385 -0.7298 C 0 0 0 0 0 0 0.2160 -0.0183 -1.1295 O 0 0 0 0 0 0 1.3266 2.0098 -0.5842 C 0 0 0 0 0 0 1.2694 3.4000 -0.8462 C 0 0 0 0 0 0 2.4286 4.1958 -0.7351 C 0 0 0 0 0 0 3.6569 3.6049 -0.3780 C 0 0 0 0 0 0 3.7189 2.2182 -0.1401 C 0 0 0 0 0 0 2.5609 1.4244 -0.2296 C 0 0 0 0 0 0 5.2822 1.4545 0.2889 S 0 0 0 0 0 0 6.1991 2.5059 0.7535 O 0 0 0 0 0 0 5.0083 0.2769 1.1247 O 0 0 0 0 0 0 5.8928 0.8775 -1.2231 N 0 0 0 0 0 0 5.2891 -0.3186 -1.8394 C 0 0 0 0 0 0 4.3438 0.0623 -2.9962 C 0 0 0 0 0 0 5.0061 0.9208 -3.9170 O 0 0 0 0 0 0 5.4235 2.1363 -3.3093 C 0 0 0 0 0 0 6.4401 1.8421 -2.1919 C 0 0 0 0 0 0 -9.7503 0.6318 -1.0766 H 0 0 0 0 0 0 -10.7539 -0.4190 -0.0837 H 0 0 0 0 0 0 -9.7861 0.8414 0.6711 H 0 0 0 0 0 0 -8.7525 -1.3828 0.9924 H 0 0 0 0 0 0 -9.5964 -2.5332 -1.0220 H 0 0 0 0 0 0 -8.5479 -1.5638 -2.0507 H 0 0 0 0 0 0 -7.8492 -2.6967 -0.8986 H 0 0 0 0 0 0 -6.7861 -0.7905 2.0650 H 0 0 0 0 0 0 -4.6102 0.3733 2.1112 H 0 0 0 0 0 0 -5.2866 1.7980 -1.9105 H 0 0 0 0 0 0 -7.4637 0.6328 -1.9551 H 0 0 0 0 0 0 -3.2515 2.2144 1.1520 H 0 0 0 0 0 0 -3.5216 2.7856 -0.4777 H 0 0 0 0 0 0 -2.5230 0.6529 -1.3914 H 0 0 0 0 0 0 -2.2498 0.0836 0.2431 H 0 0 0 0 0 0 -1.0130 2.6218 0.0285 H 0 0 0 0 0 0 0.3410 3.8641 -1.1481 H 0 0 0 0 0 0 2.3788 5.2574 -0.9319 H 0 0 0 0 0 0 4.5530 4.2027 -0.2924 H 0 0 0 0 0 0 2.6292 0.3623 -0.0377 H 0 0 0 0 0 0 6.0922 -0.9484 -2.2229 H 0 0 0 0 0 0 4.7641 -0.9136 -1.0913 H 0 0 0 0 0 0 3.4373 0.5434 -2.6309 H 0 0 0 0 0 0 4.0231 -0.8367 -3.5231 H 0 0 0 0 0 0 4.5590 2.6802 -2.9276 H 0 0 0 0 0 0 5.8804 2.7698 -4.0699 H 0 0 0 0 0 0 6.7413 2.7621 -1.6899 H 0 0 0 0 0 0 7.3456 1.4184 -2.6270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC03554574 > -13.836 > 8.39433e-05 > 1 > ZINC03554574-1276 $$$$ ZINC03555592 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.5071 -5.8984 1.5958 C 0 0 0 0 0 0 -0.1110 -6.4453 0.2114 C 0 0 0 0 0 0 -1.1188 -6.0267 -0.8741 C 0 0 0 0 0 0 1.2563 -6.0286 -0.1546 N 0 0 0 0 0 0 2.2148 -6.9446 -0.4699 C 0 0 0 0 0 0 2.0186 -8.1591 -0.5067 O 0 0 0 0 0 0 3.5802 -6.3805 -0.7637 C 0 0 0 0 0 0 4.6603 -7.2602 -1.0067 C 0 0 0 0 0 0 5.9513 -6.7586 -1.2431 C 0 0 0 0 0 0 6.1707 -5.3719 -1.2257 C 0 0 0 0 0 0 5.1004 -4.4889 -0.9876 C 0 0 0 0 0 0 3.7807 -4.9718 -0.7743 C 0 0 0 0 0 0 2.5808 -4.1115 -0.5124 C 0 0 0 0 0 0 1.4426 -4.6562 -0.2052 N 0 0 0 0 0 0 2.6413 -2.6106 -0.6176 C 0 0 0 0 0 0 3.5437 -2.0107 -1.1987 O 0 0 0 0 0 0 1.5773 -1.9811 -0.0770 N 0 0 0 0 0 0 1.3061 -0.5908 0.0144 C 0 0 0 0 0 0 2.3221 0.3966 0.0210 C 0 0 0 0 0 0 1.9862 1.7600 0.1356 C 0 0 0 0 0 0 0.6358 2.1396 0.2465 C 0 0 0 0 0 0 -0.3809 1.1660 0.2602 C 0 0 0 0 0 0 -0.0436 -0.1977 0.1493 C 0 0 0 0 0 0 0.2083 3.8759 0.3751 S 0 0 0 0 0 0 -1.1445 3.9830 0.9409 O 0 0 0 0 0 0 1.3402 4.5923 0.9801 O 0 0 0 0 0 0 0.1120 4.3715 -1.2793 N 0 0 0 0 0 0 -1.0390 3.9203 -2.0692 C 0 0 0 0 0 0 1.3632 4.5207 -2.0317 C 0 0 0 0 0 0 -0.5664 -4.8100 1.6062 H 0 0 0 0 0 0 -1.4815 -6.2813 1.9002 H 0 0 0 0 0 0 0.2137 -6.2014 2.3560 H 0 0 0 0 0 0 -0.1699 -7.5329 0.2891 H 0 0 0 0 0 0 -1.1800 -4.9432 -0.9785 H 0 0 0 0 0 0 -0.8405 -6.4399 -1.8443 H 0 0 0 0 0 0 -2.1190 -6.3918 -0.6393 H 0 0 0 0 0 0 4.5000 -8.3299 -1.0037 H 0 0 0 0 0 0 6.7727 -7.4373 -1.4256 H 0 0 0 0 0 0 7.1641 -4.9805 -1.3930 H 0 0 0 0 0 0 5.3388 -3.4380 -0.9697 H 0 0 0 0 0 0 0.8579 -2.6069 0.2571 H 0 0 0 0 0 0 3.3654 0.1265 -0.0528 H 0 0 0 0 0 0 2.7562 2.5177 0.1422 H 0 0 0 0 0 0 -1.4120 1.4736 0.3578 H 0 0 0 0 0 0 -0.8322 -0.9361 0.1606 H 0 0 0 0 0 0 -1.9622 4.0594 -1.5049 H 0 0 0 0 0 0 -1.1242 4.4933 -2.9927 H 0 0 0 0 0 0 -0.9416 2.8630 -2.3167 H 0 0 0 0 0 0 2.1015 5.0590 -1.4355 H 0 0 0 0 0 0 1.7740 3.5443 -2.2899 H 0 0 0 0 0 0 1.1991 5.0880 -2.9480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03555592 > 44.5968 > 4.84579e-05 > 1 > ZINC03555592-1277 $$$$ ZINC03555594 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.2963 5.3660 -4.9228 C 0 0 0 0 0 0 0.0928 5.0942 -3.4423 C 0 0 0 0 0 0 0.1599 6.1809 -2.5443 C 0 0 0 0 0 0 -0.0175 5.9465 -1.1740 C 0 0 0 0 0 0 -0.2698 4.6629 -0.6358 C 0 0 0 0 0 0 -0.3502 3.5933 -1.5541 C 0 0 0 0 0 0 -0.1605 3.7856 -2.9437 C 0 0 0 0 0 0 -0.2291 2.5607 -3.8568 C 0 0 0 0 0 0 0.8799 1.5518 -3.5171 C 0 0 0 0 0 0 -1.6189 1.9084 -3.8118 C 0 0 0 0 0 0 -0.3478 4.8285 0.7942 C 0 0 0 0 0 0 -0.1734 6.1766 1.0119 C 0 0 0 0 0 0 0.0374 6.8680 -0.1506 O 0 0 0 0 0 0 -0.5854 3.7738 1.8520 C 0 0 0 0 0 0 0.2693 2.5173 1.6374 C 0 0 0 0 0 0 -0.1735 1.4217 1.9716 O 0 0 0 0 0 0 1.4768 2.7070 1.0799 N 0 0 0 0 0 0 2.3631 1.7330 0.5590 C 0 0 0 0 0 0 3.1252 2.0880 -0.5754 C 0 0 0 0 0 0 4.0116 1.1588 -1.1539 C 0 0 0 0 0 0 4.1429 -0.1240 -0.5893 C 0 0 0 0 0 0 3.4110 -0.4787 0.5597 C 0 0 0 0 0 0 2.5218 0.4500 1.1361 C 0 0 0 0 0 0 5.2414 -1.3187 -1.3495 S 0 0 0 0 0 0 6.2326 -0.5938 -2.1578 O 0 0 0 0 0 0 5.6605 -2.2877 -0.3267 O 0 0 0 0 0 0 4.1950 -2.1504 -2.4476 N 0 0 0 0 0 0 3.7621 -1.4429 -3.6578 C 0 0 0 0 0 0 3.2127 -3.0874 -1.8901 C 0 0 0 0 0 0 1.1608 4.8174 -5.2977 H 0 0 0 0 0 0 -0.5846 5.0655 -5.4910 H 0 0 0 0 0 0 0.4676 6.4252 -5.1163 H 0 0 0 0 0 0 0.3502 7.1864 -2.8862 H 0 0 0 0 0 0 -0.5456 2.6017 -1.1751 H 0 0 0 0 0 0 -0.0654 2.8592 -4.8903 H 0 0 0 0 0 0 0.7772 1.1559 -2.5065 H 0 0 0 0 0 0 0.8627 0.7060 -4.2045 H 0 0 0 0 0 0 1.8631 2.0170 -3.5920 H 0 0 0 0 0 0 -2.3922 2.6256 -4.0891 H 0 0 0 0 0 0 -1.6828 1.0716 -4.5076 H 0 0 0 0 0 0 -1.8610 1.5290 -2.8191 H 0 0 0 0 0 0 -0.1639 6.7823 1.9082 H 0 0 0 0 0 0 -1.6356 3.4787 1.8556 H 0 0 0 0 0 0 -0.3723 4.1623 2.8482 H 0 0 0 0 0 0 1.6493 3.6654 0.8152 H 0 0 0 0 0 0 3.0192 3.0653 -1.0252 H 0 0 0 0 0 0 4.5872 1.4176 -2.0307 H 0 0 0 0 0 0 3.5330 -1.4628 0.9884 H 0 0 0 0 0 0 1.9660 0.1639 2.0178 H 0 0 0 0 0 0 4.6124 -0.9515 -4.1328 H 0 0 0 0 0 0 3.3329 -2.1373 -4.3804 H 0 0 0 0 0 0 3.0188 -0.6847 -3.4113 H 0 0 0 0 0 0 2.3913 -2.5464 -1.4196 H 0 0 0 0 0 0 2.8090 -3.7348 -2.6688 H 0 0 0 0 0 0 3.6816 -3.7242 -1.1386 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 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03555594 > -17.494 > 7.58942e-05 > 1 > ZINC03555594-1278 $$$$ ZINC03556029 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.5046 1.9978 -0.6252 C 0 0 0 0 0 0 -5.6930 3.3921 -0.0502 C 0 0 0 0 0 0 -6.9997 3.9000 0.0940 C 0 0 0 0 0 0 -7.2116 5.1866 0.6210 C 0 0 0 0 0 0 -6.1150 5.9906 1.0079 C 0 0 0 0 0 0 -4.8065 5.4778 0.8627 C 0 0 0 0 0 0 -4.5831 4.1784 0.3455 C 0 0 0 0 0 0 -3.2828 3.6304 0.1638 N 0 0 0 0 0 0 -2.1188 3.9643 0.7456 C 0 0 0 0 0 0 -1.9473 4.9005 1.5212 O 0 0 0 0 0 0 -0.9521 3.1172 0.3309 C 0 0 0 0 0 0 -1.0786 1.7187 0.1773 C 0 0 0 0 0 0 0.0431 0.9425 -0.1730 C 0 0 0 0 0 0 1.3054 1.5403 -0.3683 C 0 0 0 0 0 0 1.4386 2.9450 -0.2105 C 0 0 0 0 0 0 0.3108 3.7169 0.1412 C 0 0 0 0 0 0 2.9927 3.8407 -0.4313 S 0 0 0 0 0 0 3.8867 3.1056 -1.3362 O 0 0 0 0 0 0 2.6735 5.2511 -0.6995 O 0 0 0 0 0 0 3.7057 3.7971 1.1420 N 0 0 0 0 0 0 3.2016 4.6378 2.2308 C 0 0 0 0 0 0 3.4073 3.8053 3.4993 C 0 0 0 0 0 0 4.5664 2.8766 3.1433 C 0 0 0 0 0 0 4.3519 2.5901 1.6567 C 0 0 0 0 0 0 2.6198 0.4897 -0.7645 Cl 0 0 0 0 0 0 -6.3020 7.3641 1.5592 C 0 0 0 0 0 0 -5.3718 8.1012 1.8888 O 0 0 0 0 0 0 -7.5963 7.7197 1.6595 O 0 0 0 0 0 0 -7.9236 9.0008 2.1683 C 0 0 0 0 0 0 -4.9655 1.3632 0.0786 H 0 0 0 0 0 0 -6.4632 1.5213 -0.8327 H 0 0 0 0 0 0 -4.9466 2.0422 -1.5608 H 0 0 0 0 0 0 -7.8529 3.3058 -0.2000 H 0 0 0 0 0 0 -8.2254 5.5480 0.7184 H 0 0 0 0 0 0 -3.9780 6.1098 1.1481 H 0 0 0 0 0 0 -3.2320 2.8369 -0.4511 H 0 0 0 0 0 0 -2.0259 1.2272 0.3488 H 0 0 0 0 0 0 -0.0580 -0.1279 -0.2817 H 0 0 0 0 0 0 0.4194 4.7854 0.2690 H 0 0 0 0 0 0 3.7814 5.5616 2.2565 H 0 0 0 0 0 0 2.1548 4.9036 2.0794 H 0 0 0 0 0 0 2.5113 3.2173 3.7031 H 0 0 0 0 0 0 3.6106 4.4199 4.3769 H 0 0 0 0 0 0 4.5889 1.9708 3.7499 H 0 0 0 0 0 0 5.5144 3.3982 3.2833 H 0 0 0 0 0 0 3.6880 1.7366 1.5251 H 0 0 0 0 0 0 5.2801 2.3883 1.1195 H 0 0 0 0 0 0 -9.0056 9.1296 2.1841 H 0 0 0 0 0 0 -7.5505 9.1213 3.1863 H 0 0 0 0 0 0 -7.4951 9.7871 1.5455 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 26 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 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 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03556029 > 12.7925 > 5.60729e-05 > 1 > ZINC03556029-1279 $$$$ ZINC03556086 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.4835 -7.2743 -0.0059 C 0 0 0 0 0 0 1.9990 -7.2347 1.4342 C 0 0 0 0 0 0 2.4835 -8.1955 2.3442 C 0 0 0 0 0 0 2.0558 -8.1894 3.6840 C 0 0 0 0 0 0 1.1286 -7.2219 4.1345 C 0 0 0 0 0 0 0.6457 -6.2597 3.2195 C 0 0 0 0 0 0 1.0801 -6.2493 1.8715 C 0 0 0 0 0 0 0.6062 -5.3117 0.9122 N 0 0 0 0 0 0 0.0371 -4.1081 1.0900 C 0 0 0 0 0 0 -0.2653 -3.6100 2.1715 O 0 0 0 0 0 0 -0.2850 -3.3831 -0.1820 C 0 0 0 0 0 0 0.6104 -3.3885 -1.2791 C 0 0 0 0 0 0 0.3037 -2.6698 -2.4532 C 0 0 0 0 0 0 -0.8902 -1.9256 -2.5317 C 0 0 0 0 0 0 -1.7687 -1.8984 -1.4311 C 0 0 0 0 0 0 -1.4786 -2.6350 -0.2690 C 0 0 0 0 0 0 -3.2786 -0.9363 -1.5089 S 0 0 0 0 0 0 -4.3203 -1.6609 -0.7666 O 0 0 0 0 0 0 -3.4979 -0.5331 -2.9064 O 0 0 0 0 0 0 -2.9083 0.5030 -0.6106 N 0 0 0 0 0 0 -2.3015 1.6719 -1.2646 C 0 0 0 0 0 0 -0.7849 1.5311 -1.4828 C 0 0 0 0 0 0 0.0435 1.0511 -0.2749 C 0 0 0 0 0 0 -0.5357 1.3939 1.1083 C 0 0 0 0 0 0 -1.6207 0.3993 1.5592 C 0 0 0 0 0 0 -2.9876 0.5409 0.8617 C 0 0 0 0 0 0 0.6442 -7.1930 5.5452 C 0 0 0 0 0 0 -0.1768 -6.3790 5.9700 O 0 0 0 0 0 0 1.1964 -8.1521 6.3113 O 0 0 0 0 0 0 0.8280 -8.2438 7.6762 C 0 0 0 0 0 0 2.9572 -6.3302 -0.2763 H 0 0 0 0 0 0 3.2165 -8.0674 -0.1565 H 0 0 0 0 0 0 1.6504 -7.4587 -0.6846 H 0 0 0 0 0 0 3.1886 -8.9478 2.0212 H 0 0 0 0 0 0 2.4449 -8.9398 4.3574 H 0 0 0 0 0 0 -0.0739 -5.5362 3.5745 H 0 0 0 0 0 0 0.7690 -5.5559 -0.0492 H 0 0 0 0 0 0 1.5456 -3.9276 -1.2237 H 0 0 0 0 0 0 0.9876 -2.6783 -3.2901 H 0 0 0 0 0 0 -1.1343 -1.3660 -3.4232 H 0 0 0 0 0 0 -2.1733 -2.6083 0.5594 H 0 0 0 0 0 0 -2.5110 2.5649 -0.6750 H 0 0 0 0 0 0 -2.7955 1.8388 -2.2230 H 0 0 0 0 0 0 -0.4104 2.5073 -1.7935 H 0 0 0 0 0 0 -0.5942 0.8742 -2.3309 H 0 0 0 0 0 0 0.1903 -0.0273 -0.3401 H 0 0 0 0 0 0 1.0440 1.4769 -0.3592 H 0 0 0 0 0 0 0.2776 1.3428 1.8333 H 0 0 0 0 0 0 -0.8998 2.4211 1.1444 H 0 0 0 0 0 0 -1.7838 0.5346 2.6292 H 0 0 0 0 0 0 -1.2455 -0.6179 1.4652 H 0 0 0 0 0 0 -3.4605 1.4759 1.1636 H 0 0 0 0 0 0 -3.6567 -0.2471 1.2098 H 0 0 0 0 0 0 1.0755 -7.3240 8.2079 H 0 0 0 0 0 0 -0.2425 -8.4270 7.7780 H 0 0 0 0 0 0 1.3616 -9.0667 8.1513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 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 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03556086 > -0.708245 > 8.24734e-05 > 1 > ZINC03556086-1280 $$$$ ZINC03560509 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.9682 -5.2682 4.6107 C 0 0 0 0 0 0 -2.2499 -5.0778 3.3434 S 0 0 0 0 0 0 -1.2892 -4.2654 2.0413 C 0 0 0 0 0 0 -2.1242 -3.9396 0.7956 C 0 0 0 0 0 0 -1.2816 -3.4471 -0.4149 C 0 0 1 0 0 0 -0.5758 -4.2466 -0.6490 H 0 0 0 0 0 0 -2.1523 -3.2715 -1.6723 C 0 0 0 0 0 0 -2.2085 -2.1821 -2.2408 O 0 0 0 0 0 0 -2.7819 -4.3778 -2.0867 N 0 0 0 0 0 0 -3.6908 -4.6013 -3.1508 C 0 0 0 0 0 0 -4.1157 -3.6097 -4.0667 C 0 0 0 0 0 0 -5.0592 -3.9280 -5.0624 C 0 0 0 0 0 0 -5.5858 -5.2307 -5.1472 C 0 0 0 0 0 0 -5.1639 -6.2210 -4.2399 C 0 0 0 0 0 0 -4.2108 -5.9153 -3.2464 C 0 0 0 0 0 0 -3.7941 -6.8723 -2.3855 N 0 0 0 0 0 0 -2.4980 -7.5280 -2.5551 C 0 0 0 0 0 0 -1.9273 -7.9913 -1.2008 C 0 0 0 0 0 0 -2.8757 -8.8158 -0.5319 O 0 0 0 0 0 0 -4.0917 -8.1206 -0.2703 C 0 0 0 0 0 0 -4.7327 -7.6670 -1.5967 C 0 0 0 0 0 0 -0.5180 -2.2065 -0.1539 N 0 0 0 0 0 0 -0.9834 -1.0824 0.4568 C 0 0 0 0 0 0 -2.0639 -0.8958 1.0141 O 0 0 0 0 0 0 0.0951 -0.0688 0.3572 C 0 0 0 0 0 0 0.1517 1.2490 0.8405 C 0 0 0 0 0 0 1.3387 1.9763 0.5799 C 0 0 0 0 0 0 2.4121 1.3845 -0.1391 C 0 0 0 0 0 0 2.3208 0.0529 -0.6128 C 0 0 0 0 0 0 1.1299 -0.6388 -0.3361 C 0 0 0 0 0 0 0.7181 -2.0199 -0.6821 C 0 0 0 0 0 0 1.4052 -2.8263 -1.3099 O 0 0 0 0 0 0 -0.1456 -5.8779 4.2366 H 0 0 0 0 0 0 -0.5761 -4.2955 4.9085 H 0 0 0 0 0 0 -1.3837 -5.7556 5.4930 H 0 0 0 0 0 0 -0.4605 -4.9217 1.7731 H 0 0 0 0 0 0 -0.8537 -3.3545 2.4526 H 0 0 0 0 0 0 -2.9170 -3.2349 1.0485 H 0 0 0 0 0 0 -2.6485 -4.8545 0.5165 H 0 0 0 0 0 0 -2.6574 -5.2126 -1.5325 H 0 0 0 0 0 0 -3.7410 -2.5988 -4.0216 H 0 0 0 0 0 0 -5.3824 -3.1668 -5.7580 H 0 0 0 0 0 0 -6.3117 -5.4718 -5.9102 H 0 0 0 0 0 0 -5.5658 -7.2201 -4.3189 H 0 0 0 0 0 0 -2.6253 -8.3894 -3.2127 H 0 0 0 0 0 0 -1.7914 -6.8613 -3.0521 H 0 0 0 0 0 0 -1.6693 -7.1355 -0.5748 H 0 0 0 0 0 0 -1.0094 -8.5589 -1.3550 H 0 0 0 0 0 0 -3.9014 -7.2655 0.3807 H 0 0 0 0 0 0 -4.7709 -8.7823 0.2676 H 0 0 0 0 0 0 -5.6350 -7.0880 -1.3926 H 0 0 0 0 0 0 -5.0390 -8.5394 -2.1757 H 0 0 0 0 0 0 -0.6777 1.6817 1.3826 H 0 0 0 0 0 0 1.4278 2.9949 0.9302 H 0 0 0 0 0 0 3.3080 1.9584 -0.3292 H 0 0 0 0 0 0 3.1248 -0.4146 -1.1642 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC03560509 > 5_S_22_7_4_6 > 21.4792 > 0.000114861 > 1 > 5_S_22_7_4_6 > 5_S_22_7_4_6 > ZINC03560509-1281 $$$$ ZINC03561229 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -6.3445 1.3239 2.3719 C 0 0 0 0 0 0 -5.7601 1.8187 1.0387 C 0 0 0 0 0 0 -6.4434 1.1454 -0.1613 C 0 0 0 0 0 0 -5.8188 3.3464 0.9266 C 0 0 0 0 0 0 -7.0838 3.9740 0.9997 C 0 0 0 0 0 0 -7.2067 5.3714 0.9080 C 0 0 0 0 0 0 -6.0598 6.1625 0.7337 C 0 0 0 0 0 0 -4.7941 5.5557 0.6531 C 0 0 0 0 0 0 -4.6549 4.1493 0.7573 C 0 0 0 0 0 0 -3.3851 3.5177 0.6416 N 0 0 0 0 0 0 -2.1640 3.9946 0.9350 C 0 0 0 0 0 0 -1.9108 5.1438 1.2874 O 0 0 0 0 0 0 -1.0486 3.0101 0.7410 C 0 0 0 0 0 0 -1.1901 1.6567 1.1202 C 0 0 0 0 0 0 -0.1135 0.7626 0.9618 C 0 0 0 0 0 0 1.1190 1.1992 0.4333 C 0 0 0 0 0 0 1.2682 2.5601 0.0569 C 0 0 0 0 0 0 0.1856 3.4507 0.2184 C 0 0 0 0 0 0 2.7881 3.2537 -0.6323 S 0 0 0 0 0 0 3.5726 2.2087 -1.3037 O 0 0 0 0 0 0 2.4416 4.4890 -1.3515 O 0 0 0 0 0 0 3.6751 3.7426 0.7677 N 0 0 0 0 0 0 3.2995 4.9354 1.5307 C 0 0 0 0 0 0 3.6555 4.6032 2.9824 C 0 0 0 0 0 0 4.7666 3.5626 2.8577 C 0 0 0 0 0 0 4.3789 2.7732 1.6068 C 0 0 0 0 0 0 2.3819 0.0252 0.3100 Cl 0 0 0 0 0 0 -7.4049 1.5578 2.4669 H 0 0 0 0 0 0 -6.2397 0.2431 2.4701 H 0 0 0 0 0 0 -5.8287 1.7816 3.2168 H 0 0 0 0 0 0 -4.7258 1.4824 1.0311 H 0 0 0 0 0 0 -5.9882 1.4638 -1.0998 H 0 0 0 0 0 0 -6.3587 0.0597 -0.1062 H 0 0 0 0 0 0 -7.5049 1.3894 -0.2115 H 0 0 0 0 0 0 -7.9777 3.3815 1.1267 H 0 0 0 0 0 0 -8.1807 5.8355 0.9668 H 0 0 0 0 0 0 -6.1482 7.2364 0.6550 H 0 0 0 0 0 0 -3.9384 6.1959 0.4977 H 0 0 0 0 0 0 -3.4046 2.5520 0.3634 H 0 0 0 0 0 0 -2.1121 1.2974 1.5551 H 0 0 0 0 0 0 -0.2254 -0.2701 1.2596 H 0 0 0 0 0 0 0.3072 4.4881 -0.0622 H 0 0 0 0 0 0 3.8749 5.7842 1.1584 H 0 0 0 0 0 0 2.2411 5.1697 1.4108 H 0 0 0 0 0 0 2.7913 4.1633 3.4820 H 0 0 0 0 0 0 3.9597 5.4818 3.5521 H 0 0 0 0 0 0 4.8625 2.9328 3.7427 H 0 0 0 0 0 0 5.7234 4.0610 2.6949 H 0 0 0 0 0 0 3.7051 1.9572 1.8652 H 0 0 0 0 0 0 5.2375 2.3548 1.0791 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 41 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 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03561229 > 20.9022 > 7.78787e-05 > 1 > ZINC03561229-1282 $$$$ ZINC03561492 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -2.3704 1.2123 -2.8170 C 0 0 0 0 0 0 -3.0687 2.1929 -2.0620 O 0 0 0 0 0 0 -2.3295 3.1733 -1.4316 C 0 0 0 0 0 0 -0.9132 3.2000 -1.4022 C 0 0 0 0 0 0 -0.2165 4.2290 -0.7296 C 0 0 0 0 0 0 -0.9554 5.2451 -0.0807 C 0 0 0 0 0 0 -2.3619 5.2261 -0.1036 C 0 0 0 0 0 0 -3.0510 4.1876 -0.7659 C 0 0 0 0 0 0 -4.4253 4.1502 -0.8172 O 0 0 0 0 0 0 -5.1177 4.2086 0.4333 C 0 0 0 0 0 0 -5.2872 2.8061 1.0327 C 0 0 0 0 0 0 -5.7882 2.6898 2.1496 O 0 0 0 0 0 0 -4.8869 1.7772 0.2660 N 0 0 0 0 0 0 -4.9253 0.3819 0.5248 C 0 0 0 0 0 0 -4.8305 -0.4837 -0.5857 C 0 0 0 0 0 0 -4.8409 -1.8805 -0.4060 C 0 0 0 0 0 0 -4.9391 -2.4235 0.8878 C 0 0 0 0 0 0 -5.0241 -1.5694 2.0020 C 0 0 0 0 0 0 -5.0141 -0.1719 1.8253 C 0 0 0 0 0 0 -4.9480 -3.7657 1.0593 F 0 0 0 0 0 0 1.2749 4.2139 -0.7267 C 0 0 0 0 0 0 1.9456 3.3581 -1.3057 O 0 0 0 0 0 0 1.8099 5.2510 -0.0503 O 0 0 0 0 0 0 3.2186 5.3340 0.1287 C 0 0 1 0 0 0 3.7604 4.9240 -0.7252 H 0 0 0 0 0 0 3.6835 6.7711 0.3885 C 0 0 0 0 0 0 4.9362 6.6448 1.2713 C 0 0 0 0 0 0 4.7393 5.3839 2.1270 C 0 0 0 0 0 0 3.6690 4.5994 1.3883 C 0 0 0 0 0 0 3.2120 3.5292 1.7836 O 0 0 0 0 0 0 -1.7585 1.6672 -3.5973 H 0 0 0 0 0 0 -1.7406 0.5931 -2.1767 H 0 0 0 0 0 0 -3.0880 0.5547 -3.3071 H 0 0 0 0 0 0 -0.3349 2.4297 -1.8901 H 0 0 0 0 0 0 -0.4558 6.0507 0.4378 H 0 0 0 0 0 0 -2.9056 6.0235 0.3804 H 0 0 0 0 0 0 -4.6422 4.8599 1.1662 H 0 0 0 0 0 0 -6.1104 4.6209 0.2522 H 0 0 0 0 0 0 -4.5222 2.0632 -0.6367 H 0 0 0 0 0 0 -4.7582 -0.0820 -1.5855 H 0 0 0 0 0 0 -4.7744 -2.5401 -1.2581 H 0 0 0 0 0 0 -5.0940 -1.9889 2.9944 H 0 0 0 0 0 0 -5.0670 0.4550 2.7027 H 0 0 0 0 0 0 3.8854 7.3102 -0.5375 H 0 0 0 0 0 0 2.9086 7.3210 0.9255 H 0 0 0 0 0 0 5.8212 6.5226 0.6449 H 0 0 0 0 0 0 5.0914 7.5340 1.8834 H 0 0 0 0 0 0 5.6554 4.8023 2.2295 H 0 0 0 0 0 0 4.3687 5.6312 3.1218 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 21 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 M END > ZINC03561492 > 24_S_23_29_26_25 > 6.83918 > 0.000114223 > 1 > 24_S_23_29_26_25 > 24_S_23_29_26_25 > ZINC03561492-1283 $$$$ ZINC03566282 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.2588 1.4021 0.4717 C 0 0 0 0 0 0 -1.0514 2.0962 -0.1364 C 0 0 0 0 0 0 0.1346 1.3568 -0.3330 C 0 0 0 0 0 0 1.2702 1.9685 -0.8948 C 0 0 0 0 0 0 1.2286 3.3248 -1.2593 C 0 0 0 0 0 0 0.0504 4.0695 -1.0674 C 0 0 0 0 0 0 -1.1047 3.4622 -0.5137 C 0 0 0 0 0 0 -2.3135 4.1766 -0.2743 N 0 0 0 0 0 0 -2.7658 5.3004 -0.8567 C 0 0 0 0 0 0 -2.1752 5.9111 -1.7434 O 0 0 0 0 0 0 -4.1226 5.8175 -0.3662 C 0 0 0 0 0 0 -5.1646 5.7722 -1.4972 C 0 0 0 0 0 0 -6.5249 6.3199 -1.0300 C 0 0 0 0 0 0 -6.3935 7.6685 -0.4453 N 0 0 0 0 0 0 -5.3657 7.8111 0.6040 C 0 0 0 0 0 0 -4.0047 7.2663 0.1388 C 0 0 0 0 0 0 -6.8726 9.0546 -1.3746 S 0 0 0 0 0 0 -8.0954 8.6880 -2.1039 O 0 0 0 0 0 0 -6.8597 10.2138 -0.4701 O 0 0 0 0 0 0 -5.5429 9.2430 -2.5573 C 0 0 0 0 0 0 -4.4328 10.0472 -2.2427 C 0 0 0 0 0 0 -3.3842 10.1721 -3.1740 C 0 0 0 0 0 0 -3.4528 9.5210 -4.4232 C 0 0 0 0 0 0 -4.5837 8.7196 -4.7383 C 0 0 0 0 0 0 -5.6217 8.5839 -3.7968 C 0 0 0 0 0 0 -4.6958 8.0063 -5.9052 O 0 0 0 0 0 0 -4.6700 8.7714 -7.0981 C 0 0 0 0 0 0 -3.2415 9.1592 -7.4812 C 0 0 0 0 0 0 -2.6500 10.2058 -6.5363 C 0 0 0 0 0 0 -2.3745 9.6536 -5.2605 O 0 0 0 0 0 0 2.3268 3.9142 -1.7876 F 0 0 0 0 0 0 -2.5155 1.8510 1.4315 H 0 0 0 0 0 0 -3.1191 1.4770 -0.1943 H 0 0 0 0 0 0 -2.0644 0.3426 0.6415 H 0 0 0 0 0 0 0.1833 0.3141 -0.0546 H 0 0 0 0 0 0 2.1779 1.4028 -1.0446 H 0 0 0 0 0 0 0.0638 5.1117 -1.3477 H 0 0 0 0 0 0 -2.9436 3.7450 0.3807 H 0 0 0 0 0 0 -4.4707 5.1909 0.4559 H 0 0 0 0 0 0 -4.8078 6.3439 -2.3548 H 0 0 0 0 0 0 -5.2878 4.7486 -1.8534 H 0 0 0 0 0 0 -6.9554 5.6585 -0.2776 H 0 0 0 0 0 0 -7.2338 6.3358 -1.8590 H 0 0 0 0 0 0 -5.7004 7.2707 1.4899 H 0 0 0 0 0 0 -5.2747 8.8555 0.9052 H 0 0 0 0 0 0 -3.2906 7.3194 0.9617 H 0 0 0 0 0 0 -3.6008 7.9046 -0.6479 H 0 0 0 0 0 0 -4.3870 10.5480 -1.2867 H 0 0 0 0 0 0 -2.5168 10.7681 -2.9313 H 0 0 0 0 0 0 -6.4796 7.9666 -4.0178 H 0 0 0 0 0 0 -5.3098 9.6515 -7.0104 H 0 0 0 0 0 0 -5.0997 8.1563 -7.8890 H 0 0 0 0 0 0 -3.2512 9.5687 -8.4914 H 0 0 0 0 0 0 -2.6045 8.2746 -7.5119 H 0 0 0 0 0 0 -3.3021 11.0771 -6.4514 H 0 0 0 0 0 0 -1.7061 10.5666 -6.9456 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03566282 > -6.53641 > 6.37211e-05 > 1 > ZINC03566282-1284 $$$$ ZINC03567740 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.7847 -4.2062 -4.1646 C 0 0 0 0 0 0 4.7724 -3.6419 -2.7335 C 0 0 1 0 0 0 5.6489 -2.9987 -2.6287 H 0 0 0 0 0 0 3.5107 -2.8009 -2.4386 C 0 0 0 0 0 0 2.5183 -2.9112 -3.1570 O 0 0 0 0 0 0 3.5854 -1.9807 -1.3759 N 0 0 0 0 0 0 2.6091 -1.0973 -0.8422 C 0 0 0 0 0 0 1.5207 -0.5873 -1.5898 C 0 0 0 0 0 0 0.6007 0.2951 -0.9920 C 0 0 0 0 0 0 0.7557 0.6837 0.3511 C 0 0 0 0 0 0 1.8634 0.2042 1.0963 C 0 0 0 0 0 0 2.7745 -0.6869 0.4979 C 0 0 0 0 0 0 2.0661 0.5857 2.4034 O 0 0 0 0 0 0 1.3203 1.7299 2.8046 C 0 0 0 0 0 0 -0.1350 1.5864 2.3325 C 0 0 0 0 0 0 -0.1695 1.5347 0.9107 O 0 0 0 0 0 0 4.8587 -4.7486 -1.8336 O 0 0 0 0 0 0 5.2978 -4.5990 -0.5643 C 0 0 0 0 0 0 5.6566 -3.5155 -0.0961 O 0 0 0 0 0 0 5.2969 -5.8726 0.2107 C 0 0 0 0 0 0 4.8512 -7.1004 -0.3683 C 0 0 0 0 0 0 4.8501 -8.3065 0.3745 C 0 0 0 0 0 0 5.3050 -8.2382 1.7002 C 0 0 0 0 0 0 5.7344 -7.0664 2.2654 C 0 0 0 0 0 0 5.7488 -5.8531 1.5580 C 0 0 0 0 0 0 6.1341 -7.3696 3.6618 C 0 0 0 0 0 0 6.5670 -6.5496 4.4708 O 0 0 0 0 0 0 5.9209 -8.6969 3.8421 N 0 0 0 0 0 0 5.4280 -9.2991 2.7306 C 0 0 0 0 0 0 5.1354 -10.4832 2.5669 O 0 0 0 0 0 0 6.1841 -9.4013 5.0992 C 0 0 0 0 0 0 5.0193 -9.2763 6.0631 C 0 0 0 0 0 0 4.2992 -10.3139 6.5138 C 0 0 0 0 0 0 3.9535 -4.8940 -4.3260 H 0 0 0 0 0 0 4.7002 -3.4076 -4.9025 H 0 0 0 0 0 0 5.7089 -4.7476 -4.3647 H 0 0 0 0 0 0 4.4285 -2.0917 -0.8251 H 0 0 0 0 0 0 1.3706 -0.8567 -2.6246 H 0 0 0 0 0 0 -0.2335 0.6714 -1.5652 H 0 0 0 0 0 0 3.6056 -1.0506 1.0843 H 0 0 0 0 0 0 1.3612 1.8149 3.8906 H 0 0 0 0 0 0 1.7747 2.6318 2.3920 H 0 0 0 0 0 0 -0.5909 0.6863 2.7475 H 0 0 0 0 0 0 -0.7299 2.4353 2.6696 H 0 0 0 0 0 0 4.5019 -7.1301 -1.3911 H 0 0 0 0 0 0 4.5136 -9.2409 -0.0533 H 0 0 0 0 0 0 6.0930 -4.9442 2.0335 H 0 0 0 0 0 0 6.3985 -10.4544 4.9061 H 0 0 0 0 0 0 7.0771 -8.9923 5.5753 H 0 0 0 0 0 0 4.7752 -8.2773 6.3995 H 0 0 0 0 0 0 3.4812 -10.1662 7.2041 H 0 0 0 0 0 0 4.5132 -11.3260 6.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 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 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 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 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 32 33 2 0 0 0 32 50 1 0 0 0 33 51 1 0 0 0 33 52 1 0 0 0 M END > ZINC03567740 > 2_S_17_4_1_3 > 31.286 > 0.000144054 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03567740-1285 $$$$ ZINC03578645 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 11.9570 8.8537 0.9682 C 0 0 0 0 0 0 11.6260 7.4984 0.3782 C 0 0 0 0 0 0 12.4870 6.4017 0.5994 C 0 0 0 0 0 0 12.1800 5.1413 0.0487 C 0 0 0 0 0 0 11.0119 4.9830 -0.7219 C 0 0 0 0 0 0 10.1527 6.0744 -0.9530 C 0 0 0 0 0 0 10.4604 7.3338 -0.4008 C 0 0 0 0 0 0 10.6095 3.3767 -1.4077 S 0 0 0 0 0 0 11.8340 2.5643 -1.4599 O 0 0 0 0 0 0 9.7831 3.5697 -2.6085 O 0 0 0 0 0 0 9.5889 2.6914 -0.1893 N 0 0 1 0 0 0 10.2143 2.2285 1.0646 C 0 0 0 0 0 0 9.2990 1.2470 1.8159 C 0 0 0 0 0 0 7.8981 1.8340 2.0276 C 0 0 0 0 0 0 7.2926 2.2255 0.6681 C 0 0 2 0 0 0 7.2192 1.3275 0.0530 H 0 0 0 0 0 0 8.2176 3.2267 -0.0516 C 0 0 0 0 0 0 5.8871 2.8195 0.8363 C 0 0 0 0 0 0 5.7213 3.8016 1.5589 O 0 0 0 0 0 0 4.8938 2.2162 0.1649 N 0 0 0 0 0 0 3.5995 2.6172 0.2047 N 0 0 0 0 0 0 2.7569 1.9623 -0.5111 C 0 0 0 0 0 0 1.3521 2.2849 -0.5572 C 0 0 0 0 0 0 0.3258 1.7090 -1.2542 C 0 0 0 0 0 0 -0.8486 2.4388 -0.9168 C 0 0 0 0 0 0 -0.4566 3.4090 -0.0374 C 0 0 0 0 0 0 0.8829 3.3252 0.1899 O 0 0 0 0 0 0 -1.1732 4.4935 0.6903 C 0 0 0 0 0 0 12.5463 9.4382 0.2613 H 0 0 0 0 0 0 11.0481 9.4100 1.2001 H 0 0 0 0 0 0 12.5303 8.7498 1.8899 H 0 0 0 0 0 0 13.3848 6.5220 1.1889 H 0 0 0 0 0 0 12.8316 4.2949 0.2103 H 0 0 0 0 0 0 9.2639 5.9364 -1.5515 H 0 0 0 0 0 0 9.7993 8.1700 -0.5790 H 0 0 0 0 0 0 11.1650 1.7413 0.8432 H 0 0 0 0 0 0 10.4421 3.0936 1.6890 H 0 0 0 0 0 0 9.2265 0.3162 1.2514 H 0 0 0 0 0 0 9.7446 0.9880 2.7771 H 0 0 0 0 0 0 7.9574 2.7071 2.6800 H 0 0 0 0 0 0 7.2600 1.1091 2.5343 H 0 0 0 0 0 0 7.8122 3.4504 -1.0396 H 0 0 0 0 0 0 8.2561 4.1742 0.4893 H 0 0 0 0 0 0 5.0961 1.4206 -0.4202 H 0 0 0 0 0 0 3.0765 1.1196 -1.1255 H 0 0 0 0 0 0 0.4084 0.8667 -1.9250 H 0 0 0 0 0 0 -1.8554 2.2751 -1.2731 H 0 0 0 0 0 0 -0.7691 5.4696 0.4215 H 0 0 0 0 0 0 -2.2367 4.4893 0.4520 H 0 0 0 0 0 0 -1.0664 4.3697 1.7681 H 0 0 0 0 0 0 1 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 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03578645 > 15_R_18_17_14_16 > 13.6436 > 7.73532e-05 > 1 > 11_S_8_17_12 > 15_R_18_17_14_16 > 11_S_8_17_12 > 15_R_18_17_14_16 > ZINC03578645-1286 $$$$ ZINC03579473 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.1188 4.3611 -1.5414 C 0 0 0 0 0 0 -0.5219 2.8822 -1.6598 C 0 0 0 0 0 0 -1.8499 2.5172 -0.9511 C 0 0 1 0 0 0 -1.9759 1.0071 -0.7682 C 0 0 0 0 0 0 -2.0365 0.2030 -1.7009 O 0 0 0 0 0 0 -1.9486 0.7326 0.5441 N 0 0 0 0 0 0 -1.8667 1.8590 1.2777 C 0 0 0 0 0 0 -1.8129 1.9395 2.5031 O 0 0 0 0 0 0 -1.8244 2.9039 0.4476 N 0 0 0 0 0 0 -2.0044 -0.5356 1.0756 N 0 0 0 0 0 0 -0.9137 -1.1727 1.3549 C 0 0 0 0 0 0 0.4318 -0.6569 1.0634 C 0 0 0 0 0 0 1.2200 -0.1109 2.0946 C 0 0 0 0 0 0 2.4597 0.4803 1.7888 C 0 0 0 0 0 0 2.9059 0.5455 0.4527 C 0 0 0 0 0 0 2.1438 -0.0394 -0.5862 C 0 0 0 0 0 0 0.9072 -0.6481 -0.2644 C 0 0 0 0 0 0 2.6463 0.0336 -1.8687 O 0 0 0 0 0 0 1.7906 -0.3231 -2.9453 C 0 0 0 0 0 0 4.0984 1.1621 0.1745 O 0 0 0 0 0 0 4.0872 2.4061 -0.3604 C 0 0 0 0 0 0 3.0720 3.0794 -0.5600 O 0 0 0 0 0 0 5.4226 2.9154 -0.6773 C 0 0 0 0 0 0 5.7648 4.1323 -1.2100 C 0 0 0 0 0 0 7.1722 4.2882 -1.3872 C 0 0 0 0 0 0 7.8843 3.1866 -0.9874 C 0 0 0 0 0 0 6.8376 1.9288 -0.3833 S 0 0 0 0 0 0 -3.0861 3.0993 -1.6641 C 0 0 0 0 0 0 -0.8753 5.0217 -1.9640 H 0 0 0 0 0 0 0.0478 4.6511 -0.5040 H 0 0 0 0 0 0 0.8137 4.5437 -2.0767 H 0 0 0 0 0 0 0.2950 2.2770 -1.2609 H 0 0 0 0 0 0 -0.5908 2.6137 -2.7152 H 0 0 0 0 0 0 -1.7255 3.8538 0.7662 H 0 0 0 0 0 0 -0.9883 -2.1481 1.8363 H 0 0 0 0 0 0 0.8599 -0.1085 3.1141 H 0 0 0 0 0 0 3.0548 0.9186 2.5766 H 0 0 0 0 0 0 0.2833 -1.0844 -1.0307 H 0 0 0 0 0 0 0.8622 0.2502 -2.9283 H 0 0 0 0 0 0 2.2919 -0.1082 -3.8889 H 0 0 0 0 0 0 1.5572 -1.3884 -2.9321 H 0 0 0 0 0 0 5.0549 4.9034 -1.4740 H 0 0 0 0 0 0 7.6045 5.1903 -1.7966 H 0 0 0 0 0 0 8.9540 3.0331 -1.0105 H 0 0 0 0 0 0 -4.0153 2.7379 -1.2207 H 0 0 0 0 0 0 -3.1032 4.1878 -1.6168 H 0 0 0 0 0 0 -3.0989 2.8141 -2.7170 H 0 0 0 0 0 0 1 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 9 1 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 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 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC03579473 > 3_S_9_4_2_28 > 43.5145 > 6.32219e-05 > 1 > 3_S_9_4_2_28 > 3_S_9_4_2_28 > ZINC03579473-1287 $$$$ ZINC03581533 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.0679 4.7090 6.8777 C 0 0 0 0 0 0 3.7081 4.0051 6.7622 C 0 0 0 0 0 0 2.6015 4.6326 7.6343 C 0 0 2 0 0 0 2.5903 5.7041 7.4280 H 0 0 0 0 0 0 2.8611 4.4611 9.1405 C 0 0 0 0 0 0 1.2320 4.0851 7.2534 C 0 0 0 0 0 0 0.2440 4.9477 6.7345 C 0 0 0 0 0 0 -1.0211 4.4461 6.3744 C 0 0 0 0 0 0 -1.3126 3.0731 6.5219 C 0 0 0 0 0 0 -0.3319 2.2135 7.0575 C 0 0 0 0 0 0 0.9337 2.7152 7.4165 C 0 0 0 0 0 0 -2.5055 2.5651 6.1673 N 0 0 0 0 0 0 -3.5355 3.0317 4.8682 S 0 0 0 0 0 0 -4.0834 4.3474 5.2282 O 0 0 0 0 0 0 -4.4044 1.8681 4.6449 O 0 0 0 0 0 0 -2.4101 3.1966 3.4830 C 0 0 0 0 0 0 -1.9167 2.0353 2.8543 C 0 0 0 0 0 0 -1.0140 2.1555 1.7769 C 0 0 0 0 0 0 -0.6180 3.4358 1.3376 C 0 0 0 0 0 0 -1.1084 4.5970 1.9700 C 0 0 0 0 0 0 -2.0120 4.4772 3.0466 C 0 0 0 0 0 0 0.5290 3.5891 -0.0326 S 0 0 0 0 0 0 1.2959 2.3397 -0.1402 O 0 0 0 0 0 0 1.2025 4.8918 0.0667 O 0 0 0 0 0 0 -0.5158 3.6625 -1.4042 N 0 0 0 0 0 0 -1.2018 2.4665 -1.8989 C 0 0 0 0 0 0 -2.5827 2.9583 -2.3400 C 0 0 0 0 0 0 -2.3470 4.4225 -2.7027 C 0 0 0 0 0 0 -1.2817 4.8739 -1.7021 C 0 0 0 0 0 0 5.7867 4.2733 6.1832 H 0 0 0 0 0 0 4.9857 5.7706 6.6430 H 0 0 0 0 0 0 5.4873 4.6161 7.8792 H 0 0 0 0 0 0 3.8209 2.9455 6.9941 H 0 0 0 0 0 0 3.3970 4.0520 5.7173 H 0 0 0 0 0 0 2.0613 4.9173 9.7248 H 0 0 0 0 0 0 2.9192 3.4102 9.4236 H 0 0 0 0 0 0 3.7925 4.9377 9.4444 H 0 0 0 0 0 0 0.4478 6.0016 6.6125 H 0 0 0 0 0 0 -1.7654 5.1312 5.9960 H 0 0 0 0 0 0 -0.5334 1.1603 7.1881 H 0 0 0 0 0 0 1.6773 2.0420 7.8172 H 0 0 0 0 0 0 -2.7204 1.6455 6.5148 H 0 0 0 0 0 0 -2.2312 1.0635 3.2068 H 0 0 0 0 0 0 -0.6184 1.2769 1.2876 H 0 0 0 0 0 0 -0.7845 5.5693 1.6269 H 0 0 0 0 0 0 -2.3962 5.3567 3.5433 H 0 0 0 0 0 0 -0.6342 2.0600 -2.7372 H 0 0 0 0 0 0 -1.2645 1.6945 -1.1314 H 0 0 0 0 0 0 -3.2824 2.8921 -1.5057 H 0 0 0 0 0 0 -2.9921 2.3774 -3.1673 H 0 0 0 0 0 0 -3.2549 5.0248 -2.6551 H 0 0 0 0 0 0 -1.9510 4.4926 -3.7170 H 0 0 0 0 0 0 -1.7445 5.2472 -0.7883 H 0 0 0 0 0 0 -0.6299 5.6549 -2.0969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03581533 > 3_S_6_2_5_4 > -7.0613 > 7.04039e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03581533-1288 $$$$ ZINC03585935 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.8982 6.9722 5.6112 C 0 0 0 0 0 0 -3.4847 7.5072 6.8873 C 0 0 0 0 0 0 -4.2642 8.6422 6.9769 C 0 0 0 0 0 0 -4.7998 9.0148 8.5938 S 0 0 0 0 0 0 -3.9684 7.6125 9.2336 C 0 0 0 0 0 0 -3.3045 6.8962 8.1956 C 0 0 0 0 0 0 -2.6117 5.7477 8.6468 C 0 0 0 0 0 0 -2.6181 5.4157 9.9559 N 0 0 0 0 0 0 -3.2856 6.1866 10.8101 C 0 0 0 0 0 0 -3.9829 7.2887 10.5559 N 0 0 0 0 0 0 -1.9254 4.9558 7.7528 O 0 0 0 0 0 0 -1.2286 3.8177 8.2636 C 0 0 0 0 0 0 -0.5407 3.0889 7.1102 C 0 0 0 0 0 0 0.0682 2.0441 7.3281 O 0 0 0 0 0 0 -0.6716 3.6548 5.8978 N 0 0 0 0 0 0 -0.1665 3.2320 4.6407 C 0 0 0 0 0 0 0.9555 2.3777 4.5009 C 0 0 0 0 0 0 1.4149 2.0135 3.2196 C 0 0 0 0 0 0 0.7558 2.5000 2.0755 C 0 0 0 0 0 0 -0.3476 3.3649 2.2026 C 0 0 0 0 0 0 -0.8042 3.7325 3.4839 C 0 0 0 0 0 0 1.3305 2.0255 0.4442 S 0 0 0 0 0 0 2.7612 1.6986 0.5274 O 0 0 0 0 0 0 0.8285 3.0050 -0.5306 O 0 0 0 0 0 0 0.4887 0.5469 0.1518 N 0 0 0 0 0 0 0.8817 -0.6915 0.8291 C 0 0 0 0 0 0 -0.4364 -1.3923 1.1663 C 0 0 0 0 0 0 -1.3970 -0.8897 0.0915 C 0 0 0 0 0 0 -0.9439 0.5513 -0.1493 C 0 0 0 0 0 0 -4.6706 9.5414 5.8547 C 0 0 0 0 0 0 -1.8107 6.9213 5.6708 H 0 0 0 0 0 0 -3.2669 5.9678 5.4017 H 0 0 0 0 0 0 -3.1427 7.5909 4.7478 H 0 0 0 0 0 0 -3.2580 5.8760 11.8444 H 0 0 0 0 0 0 -1.9183 3.1280 8.7531 H 0 0 0 0 0 0 -0.4718 4.1196 8.9894 H 0 0 0 0 0 0 -1.2648 4.4711 5.9046 H 0 0 0 0 0 0 1.4857 1.9986 5.3624 H 0 0 0 0 0 0 2.2734 1.3674 3.1077 H 0 0 0 0 0 0 -0.8338 3.7413 1.3142 H 0 0 0 0 0 0 -1.6524 4.3965 3.5670 H 0 0 0 0 0 0 1.4879 -1.2864 0.1445 H 0 0 0 0 0 0 1.4813 -0.4909 1.7174 H 0 0 0 0 0 0 -0.7822 -1.0733 2.1507 H 0 0 0 0 0 0 -0.3445 -2.4788 1.1791 H 0 0 0 0 0 0 -2.4437 -0.9605 0.3890 H 0 0 0 0 0 0 -1.2674 -1.4729 -0.8215 H 0 0 0 0 0 0 -1.4562 1.2346 0.5285 H 0 0 0 0 0 0 -1.1217 0.8893 -1.1714 H 0 0 0 0 0 0 -5.2927 10.3636 6.2096 H 0 0 0 0 0 0 -3.7963 9.9738 5.3679 H 0 0 0 0 0 0 -5.2418 8.9933 5.1052 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 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 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 34 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 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 2 0 0 0 22 25 1 0 0 0 25 29 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03585935 > -35.4509 > 0.000107008 > 1 > ZINC03585935-1289 $$$$ ZINC03586094 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 15.8423 5.7685 0.9817 C 0 0 0 0 0 0 15.1043 6.7646 0.3136 C 0 0 0 0 0 0 13.7894 7.0613 0.7222 C 0 0 0 0 0 0 13.2086 6.3632 1.8017 C 0 0 0 0 0 0 13.9495 5.3642 2.4674 C 0 0 0 0 0 0 15.2643 5.0681 2.0582 C 0 0 0 0 0 0 11.7914 6.6790 2.2388 C 0 0 0 0 0 0 10.7563 5.8240 1.4940 C 0 0 0 0 0 0 9.3149 6.1309 1.9260 C 0 0 0 0 0 0 8.2832 5.2742 1.1778 C 0 0 0 0 0 0 6.8401 5.5803 1.6092 C 0 0 0 0 0 0 5.8135 4.7088 0.9118 C 0 0 0 0 0 0 4.6082 4.3209 1.3375 C 0 0 0 0 0 0 4.0952 3.4857 0.3062 C 0 0 0 0 0 0 2.9469 2.8148 0.1536 C 0 0 0 0 0 0 2.7639 2.0761 -1.0107 N 0 0 0 0 0 0 3.8033 1.9814 -2.0012 C 0 0 0 0 0 0 3.6351 1.2676 -2.9884 O 0 0 0 0 0 0 4.9878 2.7161 -1.8093 N 0 0 0 0 0 0 5.0973 3.3980 -0.7392 C 0 0 0 0 0 0 6.1460 4.1826 -0.3143 O 0 0 0 0 0 0 1.5036 1.2605 -1.2182 C 0 0 2 0 0 0 1.8335 0.2212 -1.2872 H 0 0 0 0 0 0 0.7125 1.7431 -2.4445 C 0 0 0 0 0 0 -0.7155 1.7104 -1.9426 C 0 0 2 0 0 0 -1.3826 2.3807 -2.4845 H 0 0 0 0 0 0 -0.5631 2.0606 -0.4613 C 0 0 1 0 0 0 -1.3904 1.6483 0.1182 H 0 0 0 0 0 0 0.6663 1.4254 -0.1069 O 0 0 0 0 0 0 -0.4590 3.5819 -0.2174 C 0 0 0 0 0 0 -0.5755 3.8789 1.1617 O 0 0 0 0 0 0 -1.2068 0.4765 -2.0725 F 0 0 0 0 0 0 16.8505 5.5405 0.6676 H 0 0 0 0 0 0 15.5462 7.3006 -0.5137 H 0 0 0 0 0 0 13.2279 7.8243 0.2027 H 0 0 0 0 0 0 13.5114 4.8204 3.2918 H 0 0 0 0 0 0 15.8292 4.3023 2.5697 H 0 0 0 0 0 0 11.5950 7.7388 2.0707 H 0 0 0 0 0 0 11.7068 6.5200 3.3146 H 0 0 0 0 0 0 10.9716 4.7681 1.6642 H 0 0 0 0 0 0 10.8586 5.9883 0.4203 H 0 0 0 0 0 0 9.1024 7.1872 1.7550 H 0 0 0 0 0 0 9.2155 5.9654 2.9997 H 0 0 0 0 0 0 8.4956 4.2174 1.3474 H 0 0 0 0 0 0 8.3873 5.4399 0.1043 H 0 0 0 0 0 0 6.6010 6.6240 1.4019 H 0 0 0 0 0 0 6.7374 5.4412 2.6861 H 0 0 0 0 0 0 4.1290 4.5760 2.2709 H 0 0 0 0 0 0 2.1936 2.8527 0.9275 H 0 0 0 0 0 0 1.0046 2.7626 -2.6989 H 0 0 0 0 0 0 0.8873 1.0993 -3.3073 H 0 0 0 0 0 0 0.4696 3.9915 -0.6149 H 0 0 0 0 0 0 -1.2747 4.0910 -0.7321 H 0 0 0 0 0 0 -0.5513 4.8161 1.2804 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03586094 > 22_S_29_16_24_23 > 25_R_32_27_24_26 > 27_S_29_25_30_28 > 45.3731 > 0.000147253 > 1 > 22_S_29_16_24_23 > 25_R_32_27_24_26 > 27_S_29_25_30_28 > 22_S_29_16_24_23 > 25_R_32_27_24_26 > 27_S_29_25_30_28 > ZINC03586094-1290 $$$$ ZINC03589779 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -11.4854 2.8584 7.0861 C 0 0 0 0 0 0 -10.4797 1.9718 6.6202 O 0 0 0 0 0 0 -9.6560 2.3909 5.5958 C 0 0 0 0 0 0 -9.7726 3.6530 4.9634 C 0 0 0 0 0 0 -8.8993 4.0192 3.9238 C 0 0 0 0 0 0 -7.8861 3.1311 3.5017 C 0 0 0 0 0 0 -7.7763 1.8698 4.1210 C 0 0 0 0 0 0 -8.6515 1.4918 5.1704 C 0 0 0 0 0 0 -8.5861 0.2744 5.8178 O 0 0 0 0 0 0 -7.5754 -0.6455 5.4348 C 0 0 0 0 0 0 -6.9796 3.4202 2.4469 N 0 0 0 0 0 0 -6.5875 4.6123 1.9662 C 0 0 0 0 0 0 -6.9658 5.6986 2.3954 O 0 0 0 0 0 0 -5.5867 4.5790 0.8121 C 0 0 0 0 0 0 -4.1504 4.2915 1.3051 C 0 0 1 0 0 0 -4.0051 4.6376 2.3299 H 0 0 0 0 0 0 -3.8098 2.8067 1.2424 C 0 0 0 0 0 0 -4.5997 1.9893 1.7255 O 0 0 0 0 0 0 -2.6433 2.4824 0.6383 N 0 0 0 0 0 0 -1.9412 3.5629 0.0535 C 0 0 0 0 0 0 -0.8010 3.4283 -0.5438 N 0 0 0 0 0 0 -0.2210 4.5755 -1.0801 C 0 0 0 0 0 0 -0.4790 4.9427 -2.4185 C 0 0 0 0 0 0 0.1156 6.0967 -2.9645 C 0 0 0 0 0 0 0.9795 6.8839 -2.1789 C 0 0 0 0 0 0 1.2534 6.5123 -0.8485 C 0 0 0 0 0 0 0.6592 5.3583 -0.3020 C 0 0 0 0 0 0 -2.9137 5.0802 0.2895 S 0 0 0 0 0 0 -2.2176 1.0811 0.5829 C 0 0 0 0 0 0 -1.5255 0.4598 -0.6153 C 0 0 0 0 0 0 -0.7714 0.6372 0.6911 C 0 0 0 0 0 0 -12.0346 2.3823 7.8982 H 0 0 0 0 0 0 -11.0542 3.7811 7.4767 H 0 0 0 0 0 0 -12.2023 3.0967 6.2994 H 0 0 0 0 0 0 -10.5291 4.3640 5.2553 H 0 0 0 0 0 0 -9.0293 4.9857 3.4598 H 0 0 0 0 0 0 -7.0025 1.1996 3.7802 H 0 0 0 0 0 0 -7.6567 -1.5428 6.0480 H 0 0 0 0 0 0 -7.6858 -0.9481 4.3927 H 0 0 0 0 0 0 -6.5785 -0.2305 5.5894 H 0 0 0 0 0 0 -6.4654 2.6248 2.0837 H 0 0 0 0 0 0 -5.6214 5.5536 0.3235 H 0 0 0 0 0 0 -5.9127 3.8582 0.0605 H 0 0 0 0 0 0 -1.1345 4.3403 -3.0306 H 0 0 0 0 0 0 -0.0885 6.3757 -3.9879 H 0 0 0 0 0 0 1.4370 7.7682 -2.5986 H 0 0 0 0 0 0 1.9227 7.1103 -0.2474 H 0 0 0 0 0 0 0.8810 5.0764 0.7172 H 0 0 0 0 0 0 -2.8962 0.3851 1.0747 H 0 0 0 0 0 0 -1.8165 -0.5536 -0.8851 H 0 0 0 0 0 0 -1.2393 1.0829 -1.4589 H 0 0 0 0 0 0 0.0218 1.3797 0.7276 H 0 0 0 0 0 0 -0.5710 -0.2607 1.2725 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 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 28 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 29 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03589779 > 15_S_28_17_14_16 > 42.0047 > 8.66398e-05 > 1 > 15_S_28_17_14_16 > 15_S_28_17_14_16 > ZINC03589779-1291 $$$$ ZINC03590172 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.7224 5.0044 -1.0374 C 0 0 0 0 0 0 -1.0894 4.4762 0.3337 C 0 0 0 0 0 0 -1.1255 5.3465 1.4420 C 0 0 0 0 0 0 -1.4692 4.8552 2.7160 C 0 0 0 0 0 0 -1.8029 3.4931 2.8878 C 0 0 0 0 0 0 -1.7338 2.6197 1.7833 C 0 0 0 0 0 0 -1.3904 3.1103 0.5090 C 0 0 0 0 0 0 -2.1176 2.9867 4.1481 N 0 0 0 0 0 0 -3.2127 3.2626 4.7934 C 0 0 0 0 0 0 -4.3793 3.9255 4.3404 N 0 0 0 0 0 0 -5.1905 4.4047 5.3086 C 0 0 0 0 0 0 -6.1889 5.1039 5.1125 O 0 0 0 0 0 0 -4.8496 3.9648 6.7276 C 0 0 2 0 0 0 -4.4774 4.8299 7.2791 H 0 0 0 0 0 0 -3.4871 2.8229 6.5236 S 0 0 0 0 0 0 -6.0602 3.3196 7.4388 C 0 0 0 0 0 0 -6.8471 4.3392 8.2614 C 0 0 0 0 0 0 -6.7016 4.3607 9.4803 O 0 0 0 0 0 0 -7.6525 5.1645 7.5715 N 0 0 0 0 0 0 -8.4960 6.2033 8.0480 C 0 0 0 0 0 0 -9.0039 6.2535 9.3644 C 0 0 0 0 0 0 -9.8505 7.3057 9.7560 C 0 0 0 0 0 0 -10.2122 8.3233 8.8392 C 0 0 0 0 0 0 -9.7169 8.2731 7.5160 C 0 0 0 0 0 0 -8.8646 7.2078 7.1306 C 0 0 0 0 0 0 -10.1048 9.2871 6.6635 O 0 0 0 0 0 0 -9.6093 9.2831 5.3335 C 0 0 0 0 0 0 -11.0374 9.3813 9.1601 O 0 0 0 0 0 0 -11.5351 9.4737 10.4861 C 0 0 0 0 0 0 -4.6600 4.1167 2.9340 C 0 0 0 0 0 0 -6.0644 3.9351 2.3786 C 0 0 0 0 0 0 -4.9917 2.9244 2.0585 C 0 0 0 0 0 0 -0.0432 5.8539 -0.9590 H 0 0 0 0 0 0 -1.6181 5.3278 -1.5680 H 0 0 0 0 0 0 -0.2291 4.2349 -1.6320 H 0 0 0 0 0 0 -0.8841 6.3926 1.3218 H 0 0 0 0 0 0 -1.4790 5.5299 3.5594 H 0 0 0 0 0 0 -1.9538 1.5695 1.9097 H 0 0 0 0 0 0 -1.3549 2.4312 -0.3304 H 0 0 0 0 0 0 -6.7276 2.8192 6.7353 H 0 0 0 0 0 0 -5.7152 2.5443 8.1241 H 0 0 0 0 0 0 -7.5499 5.1156 6.5632 H 0 0 0 0 0 0 -8.7618 5.4913 10.0902 H 0 0 0 0 0 0 -10.2120 7.3056 10.7720 H 0 0 0 0 0 0 -8.4747 7.1494 6.1262 H 0 0 0 0 0 0 -10.0000 10.1514 4.8031 H 0 0 0 0 0 0 -8.5206 9.3475 5.3129 H 0 0 0 0 0 0 -9.9314 8.3937 4.7905 H 0 0 0 0 0 0 -12.1553 10.3655 10.5747 H 0 0 0 0 0 0 -12.1569 8.6140 10.7393 H 0 0 0 0 0 0 -10.7250 9.5626 11.2111 H 0 0 0 0 0 0 -4.1226 4.9374 2.4645 H 0 0 0 0 0 0 -6.8630 3.6047 3.0399 H 0 0 0 0 0 0 -6.3760 4.6053 1.5797 H 0 0 0 0 0 0 -4.5887 2.9211 1.0473 H 0 0 0 0 0 0 -5.0626 1.9472 2.5322 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 9 15 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 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 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 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03590172 > 13_R_15_11_16_14 > 42.1007 > 0.000107596 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC03590172-1292 $$$$ ZINC03594647 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.7864 2.5871 4.7751 C 0 0 0 0 0 0 -1.0842 2.2446 3.3504 C 0 0 0 0 0 0 -2.2811 2.2129 2.6981 C 0 0 0 0 0 0 -2.0535 1.8245 1.3481 C 0 0 0 0 0 0 -0.6977 1.6376 1.2013 C 0 0 0 0 0 0 -0.1003 1.8805 2.4396 N 0 0 0 0 0 0 1.3237 1.7800 2.7433 C 0 0 0 0 0 0 2.0630 3.0887 2.4351 C 0 0 0 0 0 0 3.4368 2.9298 2.7528 O 0 0 0 0 0 0 4.1939 4.0994 2.4911 C 0 0 0 0 0 0 0.1047 1.2386 -0.0070 C 0 0 0 0 0 0 -3.0499 1.6331 0.2597 C 0 0 0 0 0 0 -2.7540 1.2336 -0.8698 O 0 0 0 0 0 0 -4.5066 1.9599 0.6142 C 0 0 0 0 0 0 -5.3835 1.7698 -0.5454 N 0 0 0 0 0 0 -5.9530 0.6073 -0.8702 C 0 0 0 0 0 0 -5.8975 -0.4451 -0.2319 O 0 0 0 0 0 0 -6.6702 0.7869 -2.2057 C 0 0 1 0 0 0 -6.2310 -0.2439 -3.2795 C 0 0 0 0 0 0 -7.3578 -1.3042 -3.3480 C 0 0 0 0 0 0 -8.5378 -0.6123 -2.7150 C 0 0 0 0 0 0 -8.1588 0.5638 -2.0760 C 0 0 0 0 0 0 -9.1093 1.3892 -1.4443 C 0 0 0 0 0 0 -10.4614 0.9817 -1.4577 C 0 0 0 0 0 0 -10.8431 -0.2213 -2.0981 C 0 0 0 0 0 0 -9.8792 -1.0313 -2.7381 C 0 0 0 0 0 0 -6.2916 2.1553 -2.4863 N 0 0 0 0 0 0 -5.5764 2.6935 -1.4970 C 0 0 0 0 0 0 -5.1649 3.8498 -1.4819 O 0 0 0 0 0 0 -0.0241 3.3632 4.8438 H 0 0 0 0 0 0 -1.6793 2.9564 5.2798 H 0 0 0 0 0 0 -0.4364 1.7112 5.3215 H 0 0 0 0 0 0 -3.2342 2.4417 3.1525 H 0 0 0 0 0 0 1.4523 1.5183 3.7928 H 0 0 0 0 0 0 1.7552 0.9500 2.1850 H 0 0 0 0 0 0 1.9492 3.3479 1.3815 H 0 0 0 0 0 0 1.6360 3.9054 3.0192 H 0 0 0 0 0 0 3.8360 4.9431 3.0828 H 0 0 0 0 0 0 5.2381 3.9261 2.7516 H 0 0 0 0 0 0 4.1520 4.3697 1.4351 H 0 0 0 0 0 0 -0.0021 0.1715 -0.2019 H 0 0 0 0 0 0 1.1657 1.4589 0.0905 H 0 0 0 0 0 0 -0.2366 1.7730 -0.8935 H 0 0 0 0 0 0 -4.8230 1.3214 1.4400 H 0 0 0 0 0 0 -4.5644 2.9900 0.9678 H 0 0 0 0 0 0 -6.1736 0.2555 -4.2470 H 0 0 0 0 0 0 -5.2510 -0.6866 -3.0919 H 0 0 0 0 0 0 -7.5715 -1.6183 -4.3701 H 0 0 0 0 0 0 -7.1044 -2.1848 -2.7560 H 0 0 0 0 0 0 -8.8165 2.3084 -0.9580 H 0 0 0 0 0 0 -11.2107 1.5927 -0.9756 H 0 0 0 0 0 0 -11.8809 -0.5215 -2.1004 H 0 0 0 0 0 0 -10.1674 -1.9472 -3.2335 H 0 0 0 0 0 0 -6.5846 2.6621 -3.3047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 M END > ZINC03594647 > 18_R_27_16_22_19 > 2.94089 > 6.71294e-05 > 1 > 18_R_27_16_22_19 > 18_R_27_16_22_19 > ZINC03594647-1293 $$$$ ZINC03601977 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 11.7491 -0.3849 -7.8258 C 0 0 0 0 0 0 11.5016 -1.6060 -7.1694 C 0 0 0 0 0 0 10.2187 -2.1848 -7.2187 C 0 0 0 0 0 0 9.1778 -1.5446 -7.9241 C 0 0 0 0 0 0 9.4300 -0.3214 -8.5816 C 0 0 0 0 0 0 10.7134 0.2570 -8.5317 C 0 0 0 0 0 0 7.7937 -2.1655 -7.9643 C 0 0 0 0 0 0 7.0293 -2.1162 -6.3161 S 0 0 0 0 0 0 7.0020 -0.3151 -6.0089 C 0 0 0 0 0 0 6.3199 0.0971 -4.7032 C 0 0 0 0 0 0 5.9473 1.2595 -4.5625 O 0 0 0 0 0 0 6.1634 -0.8685 -3.7817 N 0 0 0 0 0 0 5.5770 -0.7954 -2.4912 C 0 0 0 0 0 0 5.4919 0.4061 -1.7447 C 0 0 0 0 0 0 4.9102 0.4045 -0.4615 C 0 0 0 0 0 0 4.4103 -0.7952 0.0776 C 0 0 0 0 0 0 4.5134 -1.9994 -0.6439 C 0 0 0 0 0 0 5.0988 -1.9979 -1.9255 C 0 0 0 0 0 0 3.6521 -0.7933 1.7014 S 0 0 0 0 0 0 4.1910 0.3418 2.4648 O 0 0 0 0 0 0 3.7148 -2.1588 2.2436 O 0 0 0 0 0 0 1.9850 -0.4468 1.3652 N 0 0 0 0 0 0 1.1094 -1.5082 0.8301 C 0 0 0 0 0 0 0.8685 -1.3328 -0.6803 C 0 0 0 0 0 0 0.3468 0.0731 -0.9992 C 0 0 0 0 0 0 1.3258 1.1225 -0.4597 C 0 0 0 0 0 0 1.5720 0.9354 1.0489 C 0 0 0 0 0 0 12.7333 0.0594 -7.7873 H 0 0 0 0 0 0 12.2958 -2.0979 -6.6265 H 0 0 0 0 0 0 10.0323 -3.1192 -6.7085 H 0 0 0 0 0 0 8.6421 0.1812 -9.1239 H 0 0 0 0 0 0 10.9040 1.1942 -9.0346 H 0 0 0 0 0 0 7.8695 -3.2014 -8.2969 H 0 0 0 0 0 0 7.1559 -1.6445 -8.6793 H 0 0 0 0 0 0 6.4935 0.1791 -6.8371 H 0 0 0 0 0 0 8.0229 0.0668 -5.9877 H 0 0 0 0 0 0 6.4479 -1.7829 -4.1056 H 0 0 0 0 0 0 5.8739 1.3384 -2.1344 H 0 0 0 0 0 0 4.8405 1.3171 0.1123 H 0 0 0 0 0 0 4.1390 -2.9144 -0.2084 H 0 0 0 0 0 0 5.1691 -2.9277 -2.4717 H 0 0 0 0 0 0 0.1589 -1.4713 1.3635 H 0 0 0 0 0 0 1.5350 -2.4905 1.0389 H 0 0 0 0 0 0 0.1555 -2.0811 -1.0283 H 0 0 0 0 0 0 1.7916 -1.5145 -1.2304 H 0 0 0 0 0 0 0.2192 0.1941 -2.0753 H 0 0 0 0 0 0 -0.6356 0.2157 -0.5471 H 0 0 0 0 0 0 2.2671 1.0584 -1.0049 H 0 0 0 0 0 0 0.9368 2.1240 -0.6470 H 0 0 0 0 0 0 0.6588 1.1563 1.6025 H 0 0 0 0 0 0 2.3200 1.6446 1.4054 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 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 19 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03601977 > -0.949733 > 8.75577e-05 > 1 > ZINC03601977-1294 $$$$ ZINC03605564 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.6450 -4.9931 -0.1928 C 0 0 0 0 0 0 8.0090 -5.3097 -0.3493 C 0 0 0 0 0 0 8.4999 -6.5382 0.1312 C 0 0 0 0 0 0 7.6434 -7.4406 0.7883 C 0 0 0 0 0 0 6.2788 -7.1253 0.9412 C 0 0 0 0 0 0 5.7679 -5.9029 0.4380 C 0 0 0 0 0 0 4.4090 -5.5140 0.5693 N 0 0 0 0 0 0 3.3154 -6.2751 0.7470 C 0 0 0 0 0 0 3.3274 -7.5014 0.8204 O 0 0 0 0 0 0 1.9767 -5.5391 0.8456 C 0 0 0 0 0 0 2.0598 -3.7465 0.5029 S 0 0 0 0 0 0 0.4411 -3.0638 0.7114 C 0 0 0 0 0 0 0.2745 -1.6725 0.5708 C 0 0 0 0 0 0 -0.9992 -1.0920 0.7237 C 0 0 0 0 0 0 -2.1149 -1.8987 1.0153 C 0 0 0 0 0 0 -1.9471 -3.2987 1.1797 C 0 0 0 0 0 0 -0.6731 -3.8758 1.0144 C 0 0 0 0 0 0 -3.0111 -4.1147 1.4906 O 0 0 0 0 0 0 -4.1577 -3.4265 1.9788 C 0 0 0 0 0 0 -4.4464 -2.2111 1.0841 C 0 0 0 0 0 0 -3.3496 -1.3057 1.1436 O 0 0 0 0 0 0 10.2315 -6.9484 -0.0806 S 0 0 0 0 0 0 10.9829 -5.6994 -0.2756 O 0 0 0 0 0 0 10.6166 -7.8980 0.9738 O 0 0 0 0 0 0 10.2587 -7.8086 -1.5877 N 0 0 0 0 0 0 9.8055 -9.2133 -1.6394 C 0 0 0 0 0 0 8.3962 -9.3324 -2.2486 C 0 0 0 0 0 0 8.3170 -8.6336 -3.6110 C 0 0 0 0 0 0 8.7503 -7.1699 -3.4672 C 0 0 0 0 0 0 10.1603 -7.0638 -2.8585 C 0 0 0 0 0 0 6.2791 -4.0486 -0.5690 H 0 0 0 0 0 0 8.6838 -4.6213 -0.8371 H 0 0 0 0 0 0 8.0391 -8.3713 1.1681 H 0 0 0 0 0 0 5.6436 -7.8320 1.4549 H 0 0 0 0 0 0 4.2007 -4.5312 0.4554 H 0 0 0 0 0 0 1.5800 -5.6939 1.8493 H 0 0 0 0 0 0 1.2820 -6.0042 0.1457 H 0 0 0 0 0 0 1.1247 -1.0469 0.3416 H 0 0 0 0 0 0 -1.1247 -0.0255 0.6087 H 0 0 0 0 0 0 -0.5770 -4.9427 1.1326 H 0 0 0 0 0 0 -5.0069 -4.1099 1.9777 H 0 0 0 0 0 0 -3.9926 -3.1173 3.0120 H 0 0 0 0 0 0 -4.6162 -2.5206 0.0518 H 0 0 0 0 0 0 -5.3472 -1.6971 1.4198 H 0 0 0 0 0 0 10.5168 -9.7819 -2.2393 H 0 0 0 0 0 0 9.8301 -9.6556 -0.6426 H 0 0 0 0 0 0 7.6573 -8.9017 -1.5734 H 0 0 0 0 0 0 8.1298 -10.3846 -2.3551 H 0 0 0 0 0 0 7.3021 -8.6905 -4.0058 H 0 0 0 0 0 0 8.9630 -9.1431 -4.3270 H 0 0 0 0 0 0 8.0327 -6.6349 -2.8455 H 0 0 0 0 0 0 8.7324 -6.6802 -4.4415 H 0 0 0 0 0 0 10.4347 -6.0191 -2.7068 H 0 0 0 0 0 0 10.8954 -7.4711 -3.5536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 22 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 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03605564 > 3.04029 > 0.000133257 > 1 > ZINC03605564-1295 $$$$ ZINC03605566 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 6.6178 -5.0681 -0.1232 C 0 0 0 0 0 0 7.9836 -5.3826 -0.2688 C 0 0 0 0 0 0 8.4793 -6.5965 0.2431 C 0 0 0 0 0 0 7.6231 -7.4891 0.9142 C 0 0 0 0 0 0 6.2567 -7.1758 1.0565 C 0 0 0 0 0 0 5.7424 -5.9664 0.5262 C 0 0 0 0 0 0 4.3821 -5.5779 0.6468 N 0 0 0 0 0 0 3.2906 -6.3347 0.8534 C 0 0 0 0 0 0 3.3047 -7.5577 0.9686 O 0 0 0 0 0 0 1.9507 -5.5981 0.9305 C 0 0 0 0 0 0 2.0309 -3.8159 0.5368 S 0 0 0 0 0 0 0.4118 -3.1295 0.7288 C 0 0 0 0 0 0 0.2439 -1.7423 0.5537 C 0 0 0 0 0 0 -1.0302 -1.1592 0.6924 C 0 0 0 0 0 0 -2.1451 -1.9593 1.0045 C 0 0 0 0 0 0 -1.9761 -3.3547 1.2036 C 0 0 0 0 0 0 -0.7017 -3.9346 1.0523 C 0 0 0 0 0 0 -3.0393 -4.1636 1.5351 O 0 0 0 0 0 0 -4.1863 -3.4644 2.0064 C 0 0 0 0 0 0 -4.4763 -2.2718 1.0818 C 0 0 0 0 0 0 -3.3803 -1.3644 1.1184 O 0 0 0 0 0 0 10.2152 -7.0027 0.0463 S 0 0 0 0 0 0 10.9603 -5.7612 -0.2090 O 0 0 0 0 0 0 10.6089 -7.9182 1.1270 O 0 0 0 0 0 0 10.2356 -7.9128 -1.4207 N 0 0 0 0 0 0 9.7341 -9.2890 -1.4603 C 0 0 0 0 0 0 8.9907 -9.3999 -2.7934 C 0 0 0 0 0 0 9.6892 -8.3739 -3.6819 C 0 0 0 0 0 0 10.0526 -7.2481 -2.7122 C 0 0 0 0 0 0 6.2493 -4.1334 -0.5211 H 0 0 0 0 0 0 8.6566 -4.7006 -0.7682 H 0 0 0 0 0 0 8.0207 -8.4076 1.3206 H 0 0 0 0 0 0 5.6236 -7.8733 1.5851 H 0 0 0 0 0 0 4.1709 -4.5998 0.5020 H 0 0 0 0 0 0 1.5539 -5.7248 1.9380 H 0 0 0 0 0 0 1.2570 -6.0842 0.2440 H 0 0 0 0 0 0 1.0935 -1.1218 0.3086 H 0 0 0 0 0 0 -1.1566 -0.0961 0.5510 H 0 0 0 0 0 0 -0.6046 -4.9982 1.1968 H 0 0 0 0 0 0 -5.0349 -4.1484 2.0226 H 0 0 0 0 0 0 -4.0211 -3.1294 3.0315 H 0 0 0 0 0 0 -4.6462 -2.6071 0.0576 H 0 0 0 0 0 0 -5.3774 -1.7504 1.4050 H 0 0 0 0 0 0 10.5840 -9.9715 -1.4175 H 0 0 0 0 0 0 9.0886 -9.5058 -0.6088 H 0 0 0 0 0 0 7.9449 -9.1205 -2.6566 H 0 0 0 0 0 0 9.0169 -10.4083 -3.2077 H 0 0 0 0 0 0 9.0670 -8.0344 -4.5107 H 0 0 0 0 0 0 10.5993 -8.8063 -4.1004 H 0 0 0 0 0 0 9.2390 -6.5262 -2.6381 H 0 0 0 0 0 0 10.9577 -6.7115 -3.0010 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 22 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 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 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03605566 > 10.5105 > 0.000127003 > 1 > ZINC03605566-1296 $$$$ ZINC03606170 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.7773 3.6118 -2.4792 C 0 0 0 0 0 0 3.0604 4.1574 -1.0593 C 0 0 1 0 0 0 2.0928 4.2215 -0.5636 H 0 0 0 0 0 0 3.9978 3.2045 -0.2792 C 0 0 0 0 0 0 5.2103 3.3928 -0.3919 O 0 0 0 0 0 0 3.4641 2.2121 0.4807 N 0 0 0 0 0 0 2.0176 2.0012 0.6691 C 0 0 0 0 0 0 1.8672 0.7511 1.5634 C 0 0 0 0 0 0 3.2878 0.3720 1.8536 C 0 0 0 0 0 0 4.1804 1.2290 1.2164 C 0 0 0 0 0 0 5.5732 1.0372 1.3608 C 0 0 0 0 0 0 6.0309 -0.0329 2.1607 C 0 0 0 0 0 0 5.1136 -0.8954 2.8036 C 0 0 0 0 0 0 3.7249 -0.6981 2.6534 C 0 0 0 0 0 0 3.6149 5.5321 -1.0370 N 0 0 0 0 0 0 3.5014 6.3022 0.0535 C 0 0 0 0 0 0 2.8394 6.0425 1.0607 O 0 0 0 0 0 0 4.3181 7.5806 -0.1405 C 0 0 1 0 0 0 3.3917 8.8192 -0.1156 C 0 0 0 0 0 0 4.1766 10.1255 0.0177 C 0 0 0 0 0 0 4.9692 10.1343 1.3277 C 0 0 0 0 0 0 5.8044 8.8787 1.5225 C 0 0 0 0 0 0 5.5036 7.6692 0.8419 C 0 0 0 0 0 0 6.3593 6.5575 1.0386 C 0 0 0 0 0 0 7.4553 6.6275 1.9175 C 0 0 0 0 0 0 7.7359 7.8242 2.6164 C 0 0 0 0 0 0 6.9043 8.9388 2.4038 C 0 0 0 0 0 0 8.7838 7.9838 3.4963 O 0 0 0 0 0 0 9.6205 6.8643 3.7477 C 0 0 0 0 0 0 4.7891 7.3183 -1.4814 N 0 0 0 0 0 0 4.4246 6.1196 -1.9393 C 0 0 0 0 0 0 4.7817 5.6753 -3.0254 O 0 0 0 0 0 0 3.6969 3.3882 -3.0226 H 0 0 0 0 0 0 2.2078 2.6835 -2.4365 H 0 0 0 0 0 0 2.1986 4.3203 -3.0722 H 0 0 0 0 0 0 1.5766 2.8662 1.1671 H 0 0 0 0 0 0 1.5106 1.8531 -0.2847 H 0 0 0 0 0 0 1.3581 -0.0619 1.0447 H 0 0 0 0 0 0 1.3323 0.9716 2.4879 H 0 0 0 0 0 0 6.2947 1.6809 0.8807 H 0 0 0 0 0 0 7.0925 -0.1922 2.2811 H 0 0 0 0 0 0 5.4784 -1.7098 3.4126 H 0 0 0 0 0 0 3.0180 -1.3534 3.1411 H 0 0 0 0 0 0 2.7513 8.8440 -0.9986 H 0 0 0 0 0 0 2.7149 8.7492 0.7386 H 0 0 0 0 0 0 4.8591 10.2294 -0.8268 H 0 0 0 0 0 0 3.5033 10.9826 -0.0168 H 0 0 0 0 0 0 5.6153 11.0129 1.3595 H 0 0 0 0 0 0 4.2872 10.2188 2.1749 H 0 0 0 0 0 0 6.1870 5.6269 0.5175 H 0 0 0 0 0 0 8.0660 5.7455 2.0343 H 0 0 0 0 0 0 7.1239 9.8569 2.9290 H 0 0 0 0 0 0 10.1295 6.5359 2.8406 H 0 0 0 0 0 0 10.3857 7.1426 4.4722 H 0 0 0 0 0 0 9.0560 6.0309 4.1681 H 0 0 0 0 0 0 5.4514 7.9069 -1.9582 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 31 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 M END > ZINC03606170 > 2_S_15_4_1_3 > 18_R_30_16_23_19 > 33.8168 > 7.49167e-05 > 1 > 2_S_15_4_1_3 > 18_R_30_16_23_19 > 2_S_15_4_1_3 > 18_R_30_16_23_19 > ZINC03606170-1297 $$$$ ZINC03611116 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -10.5198 7.0084 6.5761 C 0 0 0 0 0 0 -11.3000 6.2352 7.6219 C 0 0 0 0 0 0 -12.5144 6.7569 8.1146 C 0 0 0 0 0 0 -13.2470 6.0498 9.0851 C 0 0 0 0 0 0 -12.7661 4.8186 9.5651 C 0 0 0 0 0 0 -11.5544 4.2941 9.0761 C 0 0 0 0 0 0 -10.8079 4.9986 8.0980 C 0 0 0 0 0 0 -9.6155 4.5498 7.5719 O 0 0 0 0 0 0 -9.0882 3.3107 8.0468 C 0 0 0 0 0 0 -7.7642 3.0131 7.3393 C 0 0 0 0 0 0 -7.1803 1.9560 7.5678 O 0 0 0 0 0 0 -7.3355 3.9574 6.4847 N 0 0 0 0 0 0 -6.1716 3.9973 5.6721 C 0 0 0 0 0 0 -5.0357 3.1774 5.8890 C 0 0 0 0 0 0 -3.9101 3.2865 5.0480 C 0 0 0 0 0 0 -3.9112 4.2185 3.9935 C 0 0 0 0 0 0 -5.0314 5.0421 3.7722 C 0 0 0 0 0 0 -6.1558 4.9340 4.6147 C 0 0 0 0 0 0 -2.4844 4.3422 2.9170 S 0 0 0 0 0 0 -1.3041 3.9844 3.7194 O 0 0 0 0 0 0 -2.5461 5.6590 2.2621 O 0 0 0 0 0 0 -2.7909 3.1392 1.8009 N 0 0 0 0 0 0 -2.0072 2.9281 0.7944 C 0 0 0 0 0 0 -0.7214 3.7128 0.4845 C 0 0 0 0 0 0 -0.8176 4.5609 -0.7976 C 0 0 0 0 0 0 -0.5202 3.7794 -2.0872 C 0 0 0 0 0 0 -1.5257 2.6593 -2.3884 C 0 0 0 0 0 0 -1.5456 1.5609 -1.3146 C 0 0 0 0 0 0 -2.3112 1.9443 -0.1364 N 0 0 0 0 0 0 -10.4085 6.4102 5.6716 H 0 0 0 0 0 0 -11.0203 7.9391 6.3084 H 0 0 0 0 0 0 -9.5266 7.2534 6.9529 H 0 0 0 0 0 0 -12.8907 7.7022 7.7513 H 0 0 0 0 0 0 -14.1770 6.4520 9.4608 H 0 0 0 0 0 0 -13.3276 4.2743 10.3105 H 0 0 0 0 0 0 -11.2220 3.3465 9.4712 H 0 0 0 0 0 0 -9.7816 2.4931 7.8441 H 0 0 0 0 0 0 -8.9048 3.3546 9.1213 H 0 0 0 0 0 0 -7.9874 4.7244 6.3964 H 0 0 0 0 0 0 -4.9998 2.4625 6.6975 H 0 0 0 0 0 0 -3.0426 2.6623 5.2066 H 0 0 0 0 0 0 -5.0190 5.7521 2.9580 H 0 0 0 0 0 0 -7.0077 5.5737 4.4349 H 0 0 0 0 0 0 0.1172 3.0192 0.4192 H 0 0 0 0 0 0 -0.4453 4.3736 1.3025 H 0 0 0 0 0 0 -0.0907 5.3704 -0.7234 H 0 0 0 0 0 0 -1.7921 5.0489 -0.8570 H 0 0 0 0 0 0 0.4873 3.3641 -2.0380 H 0 0 0 0 0 0 -0.5128 4.4778 -2.9250 H 0 0 0 0 0 0 -1.2476 2.2062 -3.3409 H 0 0 0 0 0 0 -2.5255 3.0712 -2.5342 H 0 0 0 0 0 0 -2.0123 0.6668 -1.7294 H 0 0 0 0 0 0 -0.5324 1.2710 -1.0323 H 0 0 0 0 0 0 -3.1468 1.3965 0.0050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 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 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 23 2 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03611116 > 17.9931 > 0.000119812 > 1 > ZINC03611116-1298 $$$$ ZINC03611121 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -15.4785 5.2939 10.0887 C 0 0 0 0 0 0 -14.8300 5.9156 8.9890 O 0 0 0 0 0 0 -13.5720 5.4752 8.6421 C 0 0 0 0 0 0 -12.9521 6.1114 7.5503 C 0 0 0 0 0 0 -11.6666 5.7258 7.1263 C 0 0 0 0 0 0 -10.9706 4.6942 7.7847 C 0 0 0 0 0 0 -11.5896 4.0504 8.8840 C 0 0 0 0 0 0 -12.8764 4.4369 9.3080 C 0 0 0 0 0 0 -9.7185 4.3807 7.3046 O 0 0 0 0 0 0 -8.9888 3.3402 7.9563 C 0 0 0 0 0 0 -7.6320 3.1541 7.2728 C 0 0 0 0 0 0 -6.8868 2.2518 7.6482 O 0 0 0 0 0 0 -7.3567 4.0111 6.2748 N 0 0 0 0 0 0 -6.2090 4.1086 5.4436 C 0 0 0 0 0 0 -4.9570 3.5259 5.7641 C 0 0 0 0 0 0 -3.8583 3.6801 4.8951 C 0 0 0 0 0 0 -4.0028 4.4224 3.7082 C 0 0 0 0 0 0 -5.2396 5.0108 3.3825 C 0 0 0 0 0 0 -6.3373 4.8578 4.2528 C 0 0 0 0 0 0 -2.6079 4.6024 2.5983 S 0 0 0 0 0 0 -1.3896 4.5551 3.4221 O 0 0 0 0 0 0 -2.8708 5.7809 1.7566 O 0 0 0 0 0 0 -2.7189 3.2134 1.6790 N 0 0 0 0 0 0 -1.9083 2.9782 0.6996 C 0 0 0 0 0 0 -0.7593 3.8970 0.2518 C 0 0 0 0 0 0 -0.9823 4.5200 -1.1390 C 0 0 0 0 0 0 -0.5629 3.6110 -2.3051 C 0 0 0 0 0 0 -1.3809 2.3168 -2.4177 C 0 0 0 0 0 0 -1.2326 1.4004 -1.1936 C 0 0 0 0 0 0 -2.0521 1.8317 -0.0695 N 0 0 0 0 0 0 -16.4566 5.7520 10.2351 H 0 0 0 0 0 0 -15.6369 4.2298 9.9085 H 0 0 0 0 0 0 -14.9120 5.4249 11.0116 H 0 0 0 0 0 0 -13.4710 6.9051 7.0332 H 0 0 0 0 0 0 -11.2117 6.2291 6.2862 H 0 0 0 0 0 0 -11.1007 3.2541 9.4237 H 0 0 0 0 0 0 -13.3086 3.9186 10.1498 H 0 0 0 0 0 0 -9.5345 2.3967 7.9061 H 0 0 0 0 0 0 -8.8166 3.5873 9.0049 H 0 0 0 0 0 0 -8.1214 4.6422 6.0797 H 0 0 0 0 0 0 -4.8110 2.9623 6.6736 H 0 0 0 0 0 0 -2.9026 3.2357 5.1328 H 0 0 0 0 0 0 -5.3364 5.5769 2.4673 H 0 0 0 0 0 0 -7.2799 5.3167 3.9913 H 0 0 0 0 0 0 0.1773 3.3393 0.2726 H 0 0 0 0 0 0 -0.5919 4.7066 0.9580 H 0 0 0 0 0 0 -0.3903 5.4340 -1.1995 H 0 0 0 0 0 0 -2.0206 4.8375 -1.2500 H 0 0 0 0 0 0 0.4968 3.3682 -2.2158 H 0 0 0 0 0 0 -0.6619 4.1696 -3.2367 H 0 0 0 0 0 0 -1.0328 1.7756 -3.2985 H 0 0 0 0 0 0 -2.4321 2.5430 -2.6022 H 0 0 0 0 0 0 -1.5530 0.3933 -1.4627 H 0 0 0 0 0 0 -0.1874 1.3158 -0.8922 H 0 0 0 0 0 0 -2.7929 1.1889 0.1674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03611121 > 19.6326 > 9.41635e-05 > 1 > ZINC03611121-1299 $$$$ ZINC03615692 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.1530 4.5322 0.2831 C 0 0 0 0 0 0 2.7316 3.8935 -0.9882 C 0 0 0 0 0 0 4.1151 4.4650 -1.3323 C 0 0 0 0 0 0 2.7664 2.3749 -0.8826 C 0 0 0 0 0 0 2.0024 1.5857 -1.7669 C 0 0 0 0 0 0 2.0313 0.1810 -1.6733 C 0 0 0 0 0 0 2.8298 -0.4570 -0.7010 C 0 0 0 0 0 0 3.5867 0.3354 0.1941 C 0 0 0 0 0 0 3.5563 1.7398 0.0991 C 0 0 0 0 0 0 2.7922 -1.8759 -0.6578 N 0 0 0 0 0 0 3.6831 -2.7426 -0.1409 C 0 0 0 0 0 0 4.7125 -2.4068 0.4468 O 0 0 0 0 0 0 3.3388 -4.2432 -0.2845 C 0 0 1 0 0 0 2.4746 -4.3550 0.3735 H 0 0 0 0 0 0 2.8984 -4.5344 -1.6993 C 0 0 0 0 0 0 3.5449 -4.0288 -2.8576 C 0 0 0 0 0 0 3.0894 -4.3322 -4.1548 C 0 0 0 0 0 0 1.9642 -5.1680 -4.3404 C 0 0 0 0 0 0 1.3222 -5.6867 -3.2024 C 0 0 0 0 0 0 1.7841 -5.3779 -1.9093 C 0 0 0 0 0 0 1.4466 -5.5178 -5.5678 O 0 0 0 0 0 0 2.0948 -5.0275 -6.7322 C 0 0 0 0 0 0 4.4377 -5.1429 0.1421 N 0 0 0 0 0 0 5.6378 -5.2312 -0.7166 C 0 0 0 0 0 0 4.2370 -5.9731 1.1970 C 0 0 0 0 0 0 3.1111 -6.3662 1.5052 O 0 0 0 0 0 0 5.4171 -6.2866 2.0083 C 0 0 0 0 0 0 5.5217 -7.5841 2.6540 C 0 0 0 0 0 0 6.5667 -7.8722 3.4620 C 0 0 0 0 0 0 7.6246 -6.8914 3.7184 C 0 0 0 0 0 0 8.6027 -7.1015 4.4266 O 0 0 0 0 0 0 7.4605 -5.6974 3.1108 N 0 0 0 0 0 0 8.1650 -4.9950 3.2769 H 0 0 0 0 0 0 6.3775 -5.3758 2.2804 C 0 0 0 0 0 0 2.7724 4.3270 1.1565 H 0 0 0 0 0 0 2.0767 5.6148 0.1796 H 0 0 0 0 0 0 1.1526 4.1504 0.4898 H 0 0 0 0 0 0 2.0636 4.1542 -1.8106 H 0 0 0 0 0 0 4.4935 4.0356 -2.2605 H 0 0 0 0 0 0 4.0723 5.5464 -1.4637 H 0 0 0 0 0 0 4.8447 4.2562 -0.5497 H 0 0 0 0 0 0 1.3883 2.0531 -2.5227 H 0 0 0 0 0 0 1.4369 -0.4007 -2.3627 H 0 0 0 0 0 0 4.1927 -0.1107 0.9682 H 0 0 0 0 0 0 4.1430 2.3278 0.7894 H 0 0 0 0 0 0 2.0415 -2.3125 -1.1717 H 0 0 0 0 0 0 4.4137 -3.3928 -2.7584 H 0 0 0 0 0 0 3.6248 -3.9121 -4.9924 H 0 0 0 0 0 0 0.4665 -6.3350 -3.3248 H 0 0 0 0 0 0 1.2706 -5.8077 -1.0599 H 0 0 0 0 0 0 1.5752 -5.3978 -7.6159 H 0 0 0 0 0 0 2.0746 -3.9376 -6.7706 H 0 0 0 0 0 0 3.1280 -5.3730 -6.7886 H 0 0 0 0 0 0 6.0944 -4.2515 -0.8565 H 0 0 0 0 0 0 6.4123 -5.8988 -0.3398 H 0 0 0 0 0 0 5.3759 -5.6266 -1.6972 H 0 0 0 0 0 0 4.7509 -8.3246 2.4926 H 0 0 0 0 0 0 6.6299 -8.8390 3.9386 H 0 0 0 0 0 0 6.3859 -4.3591 1.9093 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 34 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 34 59 1 0 0 0 M END > ZINC03615692 > 13_R_23_11_15_14 > 29.3934 > 0.000104595 > 1 > 13_R_23_11_15_14 > 13_R_23_11_15_14 > ZINC03615692-1300 $$$$ ZINC03615692 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.9152 4.7654 -0.0246 C 0 0 0 0 0 0 2.5137 4.0735 -1.2584 C 0 0 0 0 0 0 3.8717 4.6773 -1.6458 C 0 0 0 0 0 0 2.6098 2.5668 -1.0605 C 0 0 0 0 0 0 1.8750 1.6949 -1.8901 C 0 0 0 0 0 0 1.9611 0.3010 -1.7111 C 0 0 0 0 0 0 2.7881 -0.2441 -0.7066 C 0 0 0 0 0 0 3.5160 0.6316 0.1334 C 0 0 0 0 0 0 3.4286 2.0252 -0.0470 C 0 0 0 0 0 0 2.8079 -1.6585 -0.5782 N 0 0 0 0 0 0 3.7256 -2.4568 -0.0009 C 0 0 0 0 0 0 4.7323 -2.0456 0.5749 O 0 0 0 0 0 0 3.4384 -3.9747 -0.0618 C 0 0 1 0 0 0 2.5667 -4.0570 0.5903 H 0 0 0 0 0 0 3.0209 -4.3870 -1.4528 C 0 0 0 0 0 0 3.6160 -3.9052 -2.6478 C 0 0 0 0 0 0 3.1848 -4.3335 -3.9180 C 0 0 0 0 0 0 2.1375 -5.2755 -4.0384 C 0 0 0 0 0 0 1.5461 -5.7701 -2.8631 C 0 0 0 0 0 0 1.9830 -5.3358 -1.5978 C 0 0 0 0 0 0 1.6497 -5.7509 -5.2354 O 0 0 0 0 0 0 2.2477 -5.2825 -6.4352 C 0 0 0 0 0 0 4.5276 -4.8484 0.4375 N 0 0 0 0 0 0 5.8533 -4.7443 -0.1986 C 0 0 0 0 0 0 4.2631 -5.7678 1.3994 C 0 0 0 0 0 0 3.1221 -6.0429 1.7717 O 0 0 0 0 0 0 5.4054 -6.5173 2.0224 C 0 0 0 0 0 0 5.3859 -7.9226 2.0792 C 0 0 0 0 0 0 6.4574 -8.5978 2.6953 C 0 0 0 0 0 0 7.5004 -7.8368 3.2498 C 0 0 0 0 0 0 8.5457 -8.4672 3.8465 O 0 0 0 0 0 0 7.5133 -6.4943 3.2234 N 0 0 0 0 0 0 8.4417 -9.4023 3.8723 H 0 0 0 0 0 0 6.4828 -5.8501 2.6377 C 0 0 0 0 0 0 2.5460 4.6387 0.8554 H 0 0 0 0 0 0 1.7952 5.8357 -0.1934 H 0 0 0 0 0 0 0.9319 4.3574 0.2116 H 0 0 0 0 0 0 1.8324 4.2565 -2.0908 H 0 0 0 0 0 0 4.2634 4.2072 -2.5484 H 0 0 0 0 0 0 3.7853 5.7461 -1.8426 H 0 0 0 0 0 0 4.6123 4.5459 -0.8566 H 0 0 0 0 0 0 1.2397 2.0903 -2.6692 H 0 0 0 0 0 0 1.3880 -0.3451 -2.3601 H 0 0 0 0 0 0 4.1434 0.2592 0.9293 H 0 0 0 0 0 0 3.9943 2.6769 0.6023 H 0 0 0 0 0 0 2.0790 -2.1547 -1.0684 H 0 0 0 0 0 0 4.4202 -3.1840 -2.6046 H 0 0 0 0 0 0 3.6778 -3.9236 -4.7862 H 0 0 0 0 0 0 0.7493 -6.4963 -2.9345 H 0 0 0 0 0 0 1.5102 -5.7494 -0.7172 H 0 0 0 0 0 0 1.7605 -5.7549 -7.2881 H 0 0 0 0 0 0 2.1298 -4.2036 -6.5444 H 0 0 0 0 0 0 3.3074 -5.5374 -6.4784 H 0 0 0 0 0 0 6.5416 -4.1836 0.4338 H 0 0 0 0 0 0 6.2844 -5.7264 -0.3984 H 0 0 0 0 0 0 5.8198 -4.2208 -1.1505 H 0 0 0 0 0 0 4.5641 -8.4786 1.6509 H 0 0 0 0 0 0 6.4588 -9.6766 2.7356 H 0 0 0 0 0 0 6.5260 -4.7711 2.6665 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 23 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 2 0 0 0 27 34 1 0 0 0 28 57 1 0 0 0 28 29 1 0 0 0 29 58 1 0 0 0 29 30 2 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 31 33 1 0 0 0 32 34 2 0 0 0 34 59 1 0 0 0 M END > ZINC03615692 > 13_R_23_11_15_14 > -31.2582 > 8.99615e-05 > 1 > 13_R_23_11_15_14 > 13_R_23_11_15_14 > ZINC03615692-1301 $$$$ ZINC03621453 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.1619 -10.4395 -0.8266 C 0 0 0 0 0 0 9.2309 -9.2712 -0.5325 C 0 0 0 0 0 0 9.7087 -8.1542 -0.3562 O 0 0 0 0 0 0 7.9212 -9.5682 -0.4716 N 0 0 0 0 0 0 6.8140 -8.7103 -0.2251 C 0 0 0 0 0 0 6.8577 -7.3049 -0.3812 C 0 0 0 0 0 0 5.7108 -6.5253 -0.1357 C 0 0 0 0 0 0 4.4962 -7.1268 0.2628 C 0 0 0 0 0 0 4.4548 -8.5309 0.4073 C 0 0 0 0 0 0 5.5994 -9.3143 0.1612 C 0 0 0 0 0 0 3.2997 -6.3124 0.5278 C 0 0 0 0 0 0 2.1289 -6.6950 1.1437 C 0 0 0 0 0 0 0.9596 -5.4064 1.2503 S 0 0 0 0 0 0 2.1161 -4.3620 0.4366 C 0 0 0 0 0 0 3.2642 -4.9658 0.1340 N 0 0 0 0 0 0 1.9646 -3.0047 0.0931 N 0 0 0 0 0 0 0.9107 -2.2090 0.3190 C 0 0 0 0 0 0 -0.1647 -2.5797 0.7848 O 0 0 0 0 0 0 1.0885 -0.7908 -0.1376 C 0 0 0 0 0 0 -0.0109 -0.0931 -0.6788 C 0 0 0 0 0 0 0.1222 1.2483 -1.1095 C 0 0 0 0 0 0 1.3760 1.8872 -0.9753 C 0 0 0 0 0 0 2.4847 1.2111 -0.4189 C 0 0 0 0 0 0 2.3298 -0.1307 0.0047 C 0 0 0 0 0 0 3.6651 1.9179 -0.3130 O 0 0 0 0 0 0 4.8037 1.2649 0.2270 C 0 0 0 0 0 0 1.5295 3.1812 -1.4005 O 0 0 0 0 0 0 1.1247 4.1359 -0.4347 C 0 0 0 0 0 0 -0.9092 1.9827 -1.6583 O 0 0 0 0 0 0 -2.1781 1.3626 -1.8025 C 0 0 0 0 0 0 9.9063 -10.9046 -1.7785 H 0 0 0 0 0 0 11.1949 -10.0947 -0.8849 H 0 0 0 0 0 0 10.0990 -11.1881 -0.0370 H 0 0 0 0 0 0 7.6991 -10.5447 -0.5736 H 0 0 0 0 0 0 7.7584 -6.7990 -0.6953 H 0 0 0 0 0 0 5.7732 -5.4538 -0.2568 H 0 0 0 0 0 0 3.5405 -9.0221 0.7023 H 0 0 0 0 0 0 5.5336 -10.3859 0.2792 H 0 0 0 0 0 0 1.8799 -7.6613 1.5517 H 0 0 0 0 0 0 2.7518 -2.5869 -0.3720 H 0 0 0 0 0 0 -0.9529 -0.6154 -0.7575 H 0 0 0 0 0 0 3.1544 -0.6610 0.4546 H 0 0 0 0 0 0 5.6470 1.9555 0.2251 H 0 0 0 0 0 0 4.6340 0.9560 1.2592 H 0 0 0 0 0 0 5.0876 0.3977 -0.3706 H 0 0 0 0 0 0 1.2932 5.1405 -0.8221 H 0 0 0 0 0 0 0.0641 4.0412 -0.1984 H 0 0 0 0 0 0 1.6990 4.0306 0.4869 H 0 0 0 0 0 0 -2.8753 2.0717 -2.2484 H 0 0 0 0 0 0 -2.1254 0.4945 -2.4610 H 0 0 0 0 0 0 -2.5871 1.0616 -0.8371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 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 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03621453 > -9.95492 > 6.82601e-05 > 1 > ZINC03621453-1302 $$$$ ZINC03624790 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.0508 3.1907 2.0596 C 0 0 0 0 0 0 4.5335 3.2462 2.2669 C 0 0 0 0 0 0 3.7448 2.8319 1.0153 C 0 0 0 0 0 0 2.2294 2.9114 1.2317 C 0 0 0 0 0 0 1.5720 2.4961 0.0434 O 0 0 0 0 0 0 0.1925 2.4124 0.0582 C 0 0 0 0 0 0 -0.6161 2.8619 1.1324 C 0 0 0 0 0 0 -2.0176 2.7460 1.0688 C 0 0 0 0 0 0 -2.6273 2.1859 -0.0677 C 0 0 0 0 0 0 -1.8362 1.7372 -1.1407 C 0 0 0 0 0 0 -0.4263 1.8412 -1.0765 C 0 0 0 0 0 0 0.4461 1.4270 -2.1148 N 0 0 0 0 0 0 0.2417 0.5519 -3.1166 C 0 0 0 0 0 0 -0.8394 0.0159 -3.3553 O 0 0 0 0 0 0 1.4277 0.2552 -4.0410 C 0 0 0 0 0 0 2.6829 0.1025 -3.3259 N 0 0 3 0 0 0 3.4896 1.1472 -3.0383 N 0 0 0 0 0 0 4.4578 0.4964 -2.4132 C 0 0 0 0 0 0 4.2689 -0.8489 -2.3021 N 0 0 0 0 0 0 3.1396 -1.0916 -2.8871 N 0 0 0 0 0 0 5.6571 1.1801 -1.8784 C 0 0 0 0 0 0 5.8547 2.5677 -2.0743 C 0 0 0 0 0 0 6.9960 3.2224 -1.5702 C 0 0 0 0 0 0 7.9660 2.4934 -0.8536 C 0 0 0 0 0 0 7.7878 1.1129 -0.6534 C 0 0 0 0 0 0 6.6437 0.4654 -1.1596 C 0 0 0 0 0 0 9.4054 3.2723 -0.1869 S 0 0 0 0 0 0 9.1940 5.0691 -0.3158 C 0 0 0 0 0 0 6.3767 2.1866 1.7866 H 0 0 0 0 0 0 6.3666 3.8725 1.2701 H 0 0 0 0 0 0 6.5809 3.4731 2.9696 H 0 0 0 0 0 0 4.2498 4.2575 2.5615 H 0 0 0 0 0 0 4.2628 2.5961 3.1000 H 0 0 0 0 0 0 4.0156 1.8140 0.7314 H 0 0 0 0 0 0 4.0221 3.4708 0.1762 H 0 0 0 0 0 0 1.9478 3.9363 1.4784 H 0 0 0 0 0 0 1.9430 2.2671 2.0650 H 0 0 0 0 0 0 -0.1871 3.3032 2.0184 H 0 0 0 0 0 0 -2.6262 3.0909 1.8922 H 0 0 0 0 0 0 -3.7032 2.1006 -0.1203 H 0 0 0 0 0 0 -2.3331 1.3222 -2.0046 H 0 0 0 0 0 0 1.3936 1.7634 -1.9964 H 0 0 0 0 0 0 1.2317 -0.6600 -4.6009 H 0 0 0 0 0 0 1.5277 1.0605 -4.7683 H 0 0 0 0 0 0 5.1204 3.1413 -2.6210 H 0 0 0 0 0 0 7.1093 4.2807 -1.7429 H 0 0 0 0 0 0 8.5287 0.5489 -0.1055 H 0 0 0 0 0 0 6.5249 -0.5958 -0.9931 H 0 0 0 0 0 0 8.2798 5.3852 0.1871 H 0 0 0 0 0 0 10.0363 5.5764 0.1546 H 0 0 0 0 0 0 9.1513 5.3786 -1.3600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 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 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03624790 > 13.3105 > 7.15309e-05 > 1 > ZINC03624790-1303 $$$$ ZINC03625176 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 5.4622 -4.1239 -0.1832 C 0 0 0 0 0 0 4.3136 -3.5948 -1.0504 C 0 0 0 0 0 0 4.1648 -4.3645 -2.2823 N 0 0 0 0 0 0 3.1064 -5.2023 -2.6345 C 0 0 0 0 0 0 2.9792 -5.6256 -3.9068 C 0 0 0 0 0 0 3.9588 -5.2850 -4.9600 C 0 0 0 0 0 0 3.7333 -5.7971 -6.1118 N 0 0 0 0 0 0 4.6064 -5.6547 -7.1898 C 0 0 0 0 0 0 4.4087 -4.8683 -8.2520 C 0 0 0 0 0 0 5.4562 -5.0095 -9.1259 N 0 0 0 0 0 0 6.3496 -5.9319 -8.5631 N 0 0 0 0 0 0 5.8648 -6.3689 -7.3767 C 0 0 0 0 0 0 6.3761 -7.2042 -6.6273 O 0 0 0 0 0 0 7.6624 -6.1442 -9.0776 C 0 0 0 0 0 0 8.2493 -7.4303 -9.0581 C 0 0 0 0 0 0 9.5377 -7.6340 -9.5898 C 0 0 0 0 0 0 10.2493 -6.5549 -10.1480 C 0 0 0 0 0 0 9.6721 -5.2710 -10.1728 C 0 0 0 0 0 0 8.3838 -5.0669 -9.6412 C 0 0 0 0 0 0 5.2772 -5.1819 -10.5653 C 0 0 0 0 0 0 3.2455 -3.9380 -8.5349 C 0 0 0 0 0 0 5.1128 -4.3502 -4.5433 C 0 0 0 0 0 0 5.9662 -3.9210 -5.3190 O 0 0 0 0 0 0 5.1256 -3.9923 -3.2443 N 0 0 0 0 0 0 5.8689 -3.3996 -2.9113 H 0 0 0 0 0 0 2.0736 -5.5374 -1.6414 C 0 0 0 0 0 0 0.7344 -5.1585 -1.8602 C 0 0 0 0 0 0 -0.2513 -5.4811 -0.9077 C 0 0 0 0 0 0 0.0807 -6.1876 0.2658 C 0 0 0 0 0 0 1.4289 -6.5727 0.4747 C 0 0 0 0 0 0 2.4174 -6.2498 -0.4755 C 0 0 0 0 0 0 -0.9482 -6.4591 1.1404 O 0 0 0 0 0 0 -0.6507 -7.1966 2.3168 C 0 0 0 0 0 0 5.3030 -5.1664 0.0910 H 0 0 0 0 0 0 6.4191 -4.0597 -0.7012 H 0 0 0 0 0 0 5.5457 -3.5488 0.7389 H 0 0 0 0 0 0 4.4838 -2.5447 -1.2932 H 0 0 0 0 0 0 3.3854 -3.6130 -0.4783 H 0 0 0 0 0 0 2.1535 -6.2501 -4.2143 H 0 0 0 0 0 0 7.7137 -8.2666 -8.6314 H 0 0 0 0 0 0 9.9795 -8.6195 -9.5653 H 0 0 0 0 0 0 11.2390 -6.7116 -10.5526 H 0 0 0 0 0 0 10.2189 -4.4404 -10.5949 H 0 0 0 0 0 0 7.9536 -4.0759 -9.6544 H 0 0 0 0 0 0 4.2500 -4.9742 -10.8652 H 0 0 0 0 0 0 5.9281 -4.4984 -11.1103 H 0 0 0 0 0 0 5.5091 -6.1999 -10.8821 H 0 0 0 0 0 0 3.0882 -3.2768 -7.6826 H 0 0 0 0 0 0 3.4261 -3.3184 -9.4128 H 0 0 0 0 0 0 2.3341 -4.5148 -8.6914 H 0 0 0 0 0 0 0.4604 -4.6155 -2.7531 H 0 0 0 0 0 0 -1.2763 -5.1857 -1.0775 H 0 0 0 0 0 0 1.7310 -7.1202 1.3539 H 0 0 0 0 0 0 3.4395 -6.5582 -0.3138 H 0 0 0 0 0 0 -0.2551 -8.1849 2.0784 H 0 0 0 0 0 0 0.0598 -6.6652 2.9514 H 0 0 0 0 0 0 -1.5648 -7.3383 2.8931 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 2 0 0 0 29 32 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC03625176 > 66.9794 > 7.11385e-05 > 1 > ZINC03625176-1304 $$$$ ZINC03652560 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.6216 0.0526 -1.1607 C 0 0 0 0 0 0 0.1372 1.2269 -0.5777 C 0 0 0 0 0 0 1.3861 1.0269 0.0431 C 0 0 0 0 0 0 2.0871 2.1226 0.5796 C 0 0 0 0 0 0 1.5403 3.4177 0.5023 C 0 0 0 0 0 0 0.2833 3.6300 -0.1036 C 0 0 0 0 0 0 -0.4108 2.5242 -0.6525 C 0 0 0 0 0 0 -0.1942 4.9680 -0.1608 N 0 0 0 0 0 0 -1.4470 5.4172 -0.3465 C 0 0 0 0 0 0 -2.4357 4.6959 -0.4787 O 0 0 0 0 0 0 -1.6010 6.9413 -0.3662 C 0 0 0 0 0 0 -3.0061 7.3262 -0.5097 N 0 0 0 0 0 0 -3.8045 7.6293 0.5241 C 0 0 0 0 0 0 -3.5117 7.5836 1.7190 O 0 0 0 0 0 0 -5.0383 8.0495 -0.0927 C 0 0 0 0 0 0 -6.1443 8.4384 0.5748 C 0 0 0 0 0 0 -7.4480 8.8320 0.0105 C 0 0 0 0 0 0 -7.9287 8.3364 -1.2199 C 0 0 0 0 0 0 -9.1679 8.7670 -1.7305 C 0 0 0 0 0 0 -9.9637 9.7079 -1.0344 C 0 0 0 0 0 0 -9.4724 10.2073 0.2032 C 0 0 0 0 0 0 -8.2332 9.7700 0.7092 C 0 0 0 0 0 0 -10.1622 11.1222 0.9281 F 0 0 0 0 0 0 -11.1562 10.0999 -1.5604 N 0 0 0 0 0 0 -11.6309 9.7902 -2.9070 C 0 0 0 0 0 0 -12.8681 10.6530 -3.1458 C 0 0 0 0 0 0 -13.4314 10.8366 -1.7458 C 0 0 0 0 0 0 -12.1780 10.8875 -0.8746 C 0 0 0 0 0 0 -4.8226 8.0125 -1.4501 N 0 0 0 0 0 0 -3.5834 7.5961 -1.6921 C 0 0 0 0 0 0 -3.0669 7.5134 -2.8023 O 0 0 0 0 0 0 -1.3659 -0.3038 -0.4482 H 0 0 0 0 0 0 -1.1361 0.3426 -2.0775 H 0 0 0 0 0 0 0.0502 -0.7725 -1.3986 H 0 0 0 0 0 0 1.8114 0.0355 0.1085 H 0 0 0 0 0 0 3.0460 1.9685 1.0524 H 0 0 0 0 0 0 2.0949 4.2440 0.9218 H 0 0 0 0 0 0 -1.3644 2.6524 -1.1426 H 0 0 0 0 0 0 0.4974 5.6794 0.0080 H 0 0 0 0 0 0 -1.1840 7.3562 0.5528 H 0 0 0 0 0 0 -1.0091 7.3476 -1.1881 H 0 0 0 0 0 0 -6.1014 8.4096 1.6562 H 0 0 0 0 0 0 -7.3722 7.5969 -1.7755 H 0 0 0 0 0 0 -9.5016 8.3472 -2.6666 H 0 0 0 0 0 0 -7.8878 10.1765 1.6479 H 0 0 0 0 0 0 -10.8675 9.9870 -3.6614 H 0 0 0 0 0 0 -11.8924 8.7320 -2.9566 H 0 0 0 0 0 0 -13.5767 10.1984 -3.8388 H 0 0 0 0 0 0 -12.5699 11.6204 -3.5523 H 0 0 0 0 0 0 -14.0337 9.9688 -1.4733 H 0 0 0 0 0 0 -14.0543 11.7258 -1.6450 H 0 0 0 0 0 0 -12.3840 10.5024 0.1254 H 0 0 0 0 0 0 -11.8274 11.9162 -0.7749 H 0 0 0 0 0 0 -5.4874 8.3198 -2.1400 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 30 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 29 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 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 M END > ZINC03652560 > -6.06134 > 5.65367e-05 > 1 > ZINC03652560-1305 $$$$ ZINC03656751 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.4587 -6.3316 0.0367 C 0 0 0 0 0 0 1.6653 -4.8171 -0.0179 C 0 0 0 0 0 0 0.3905 -4.1914 0.0070 O 0 0 0 0 0 0 0.3342 -2.8163 -0.0419 C 0 0 0 0 0 0 -0.9508 -2.2341 -0.0303 C 0 0 0 0 0 0 -1.1090 -0.8348 -0.0752 C 0 0 0 0 0 0 0.0282 -0.0092 -0.1325 C 0 0 0 0 0 0 1.3184 -0.5712 -0.1466 C 0 0 0 0 0 0 1.4728 -1.9716 -0.1016 C 0 0 0 0 0 0 -0.1773 1.7706 -0.1608 S 0 0 0 0 0 0 1.1141 2.4222 -0.4251 O 0 0 0 0 0 0 -1.3832 2.1081 -0.9295 O 0 0 0 0 0 0 -0.5824 2.1496 1.4741 N 0 0 0 0 0 0 0.0181 1.7593 2.6114 C 0 0 0 0 0 0 1.4170 1.5552 2.6668 C 0 0 0 0 0 0 2.0262 1.1412 3.8663 C 0 0 0 0 0 0 1.2207 0.9459 4.9973 C 0 0 0 0 0 0 -0.1848 1.1472 4.9909 C 0 0 0 0 0 0 -0.7684 1.5641 3.7709 C 0 0 0 0 0 0 -0.6263 0.8376 6.3205 C 0 0 0 0 0 0 0.5011 0.5150 7.0266 C 0 0 0 0 0 0 1.6303 0.5496 6.2556 O 0 0 0 0 0 0 0.6147 0.1565 8.4694 C 0 0 0 0 0 0 -0.7050 0.4484 9.2440 C 0 0 0 0 0 0 -1.9671 0.2086 8.3537 C 0 0 0 0 0 0 -1.9283 0.8444 6.9519 C 0 0 0 0 0 0 -2.9637 1.2598 6.4379 O 0 0 0 0 0 0 -0.6871 1.9100 9.7442 C 0 0 0 0 0 0 -0.7912 -0.4775 10.4736 C 0 0 0 0 0 0 0.8706 -6.6754 -0.8145 H 0 0 0 0 0 0 2.4133 -6.8575 0.0197 H 0 0 0 0 0 0 0.9318 -6.6206 0.9462 H 0 0 0 0 0 0 2.2020 -4.5530 -0.9306 H 0 0 0 0 0 0 2.2635 -4.4977 0.8369 H 0 0 0 0 0 0 -1.8226 -2.8707 0.0136 H 0 0 0 0 0 0 -2.0926 -0.3886 -0.0658 H 0 0 0 0 0 0 2.1822 0.0757 -0.1912 H 0 0 0 0 0 0 2.4749 -2.3716 -0.1136 H 0 0 0 0 0 0 -1.5204 2.5075 1.5525 H 0 0 0 0 0 0 2.0364 1.7315 1.7984 H 0 0 0 0 0 0 3.0921 0.9868 3.9259 H 0 0 0 0 0 0 -1.8371 1.7203 3.7534 H 0 0 0 0 0 0 0.8499 -0.9072 8.5263 H 0 0 0 0 0 0 1.4626 0.6710 8.9240 H 0 0 0 0 0 0 -2.8622 0.5610 8.8667 H 0 0 0 0 0 0 -2.1073 -0.8617 8.2023 H 0 0 0 0 0 0 -1.6010 2.1581 10.2856 H 0 0 0 0 0 0 0.1492 2.0927 10.4203 H 0 0 0 0 0 0 -0.5954 2.6194 8.9205 H 0 0 0 0 0 0 -0.8202 -1.5288 10.1839 H 0 0 0 0 0 0 0.0668 -0.3449 11.1342 H 0 0 0 0 0 0 -1.6889 -0.2783 11.0606 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 28 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03656751 > 3.63306 > 7.68443e-05 > 1 > ZINC03656751-1306 $$$$ ZINC03668243 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.7412 5.4687 -1.0478 C 0 0 0 0 0 0 3.1287 4.8205 0.2044 C 0 0 0 0 0 0 3.4734 5.5901 1.4899 C 0 0 0 0 0 0 1.6861 4.6250 0.0610 N 0 0 0 0 0 0 1.0109 3.3931 0.0442 C 0 0 0 0 0 0 1.5104 2.0759 0.1546 C 0 0 0 0 0 0 0.6329 0.9770 0.1110 C 0 0 0 0 0 0 -0.7491 1.1852 -0.0431 C 0 0 0 0 0 0 -1.2541 2.4939 -0.1537 C 0 0 0 0 0 0 -0.3925 3.6144 -0.1128 C 0 0 0 0 0 0 -0.5818 5.0336 -0.1952 C 0 0 0 0 0 0 0.7082 5.6180 -0.0863 C 0 0 0 0 0 0 0.9224 6.9683 -0.1241 N 0 0 0 0 0 0 -0.2296 7.6290 -0.2702 C 0 0 0 0 0 0 -1.4724 7.1394 -0.3806 N 0 0 0 0 0 0 -1.6650 5.8094 -0.3427 N 0 0 0 0 0 0 -0.1286 9.4028 -0.3441 S 0 0 0 0 0 0 1.6122 9.6958 0.1235 C 0 0 0 0 0 0 2.0037 11.1658 0.2440 C 0 0 0 0 0 0 3.1057 11.4474 0.7070 O 0 0 0 0 0 0 1.0944 12.0699 -0.1601 N 0 0 0 0 0 0 1.1723 13.4876 -0.1687 C 0 0 0 0 0 0 -0.0432 14.2018 -0.1793 C 0 0 0 0 0 0 -0.0421 15.6081 -0.2074 C 0 0 0 0 0 0 1.1753 16.3139 -0.2358 C 0 0 0 0 0 0 2.4061 15.6154 -0.2408 C 0 0 0 0 0 0 2.3935 14.2019 -0.2123 C 0 0 0 0 0 0 3.7147 16.3282 -0.2905 C 0 0 0 0 0 0 4.7995 15.7585 -0.3918 O 0 0 0 0 0 0 3.6971 17.8508 -0.2089 C 0 0 0 0 0 0 3.3802 6.4867 -1.1948 H 0 0 0 0 0 0 4.8277 5.5153 -0.9723 H 0 0 0 0 0 0 3.4977 4.8972 -1.9440 H 0 0 0 0 0 0 3.5875 3.8380 0.3001 H 0 0 0 0 0 0 3.0408 5.1048 2.3654 H 0 0 0 0 0 0 4.5522 5.6377 1.6397 H 0 0 0 0 0 0 3.1029 6.6148 1.4611 H 0 0 0 0 0 0 2.5672 1.8915 0.2736 H 0 0 0 0 0 0 1.0206 -0.0281 0.1959 H 0 0 0 0 0 0 -1.4236 0.3415 -0.0766 H 0 0 0 0 0 0 -2.3167 2.6510 -0.2720 H 0 0 0 0 0 0 1.8097 9.2135 1.0814 H 0 0 0 0 0 0 2.2676 9.2290 -0.6124 H 0 0 0 0 0 0 0.2111 11.6646 -0.4354 H 0 0 0 0 0 0 -0.9876 13.6772 -0.1579 H 0 0 0 0 0 0 -0.9789 16.1465 -0.2086 H 0 0 0 0 0 0 1.1425 17.3931 -0.2609 H 0 0 0 0 0 0 3.3373 13.6748 -0.2310 H 0 0 0 0 0 0 3.1879 18.1767 0.6975 H 0 0 0 0 0 0 4.7167 18.2351 -0.1867 H 0 0 0 0 0 0 3.1902 18.2712 -1.0766 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03668243 > 12.1674 > 0.000109823 > 1 > ZINC03668243-1307 $$$$ ZINC03771837 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.6041 3.9518 -0.4584 C 0 0 0 0 0 0 1.2917 3.2353 -0.1947 C 0 0 0 0 0 0 1.1703 1.8785 -0.1907 C 0 0 0 0 0 0 -0.1501 1.2883 0.0821 C 0 0 0 0 0 0 -0.3917 0.0830 0.1183 O 0 0 0 0 0 0 -1.1410 2.1713 0.3003 N 0 0 0 0 0 0 -2.0542 1.7911 0.4858 H 0 0 0 0 0 0 -0.9723 3.5503 0.2805 C 0 0 0 0 0 0 0.1908 4.0660 0.0461 N 0 0 0 0 0 0 -2.5453 4.3832 0.6147 S 0 0 0 0 0 0 -2.0244 6.1199 0.5420 C 0 0 0 0 0 0 -3.2157 7.0217 0.8166 C 0 0 0 0 0 0 -4.0199 7.4440 -0.2629 C 0 0 0 0 0 0 -5.1404 8.2765 -0.0530 C 0 0 0 0 0 0 -5.4456 8.6819 1.2663 C 0 0 0 0 0 0 -4.6483 8.2595 2.3479 C 0 0 0 0 0 0 -3.5249 7.4224 2.1366 C 0 0 0 0 0 0 -2.7080 6.9687 3.1510 O 0 0 0 0 0 0 -3.0229 7.3316 4.4872 C 0 0 0 0 0 0 -5.9630 8.6990 -1.2234 C 0 0 0 0 0 0 -5.7175 8.3640 -2.3809 O 0 0 0 0 0 0 -7.1696 9.5931 -0.9600 C 0 0 0 0 0 0 2.3443 0.9325 -0.4342 C 0 0 0 0 0 0 2.6774 0.7284 -1.9031 C 0 0 0 0 0 0 1.7747 0.0464 -2.7437 C 0 0 0 0 0 0 2.0758 -0.1459 -4.1060 C 0 0 0 0 0 0 3.2913 0.3411 -4.6478 C 0 0 0 0 0 0 4.1899 1.0160 -3.7982 C 0 0 0 0 0 0 3.8909 1.2082 -2.4359 C 0 0 0 0 0 0 3.6663 0.1993 -5.9660 O 0 0 0 0 0 0 2.7793 -0.4778 -6.8439 C 0 0 0 0 0 0 2.9585 3.7352 -1.4660 H 0 0 0 0 0 0 2.4873 5.0328 -0.3740 H 0 0 0 0 0 0 3.3672 3.6438 0.2559 H 0 0 0 0 0 0 -1.2273 6.2979 1.2647 H 0 0 0 0 0 0 -1.6096 6.3339 -0.4435 H 0 0 0 0 0 0 -3.7746 7.1210 -1.2658 H 0 0 0 0 0 0 -6.2926 9.3186 1.4735 H 0 0 0 0 0 0 -4.9237 8.5938 3.3361 H 0 0 0 0 0 0 -2.2947 6.8821 5.1623 H 0 0 0 0 0 0 -2.9785 8.4124 4.6279 H 0 0 0 0 0 0 -4.0093 6.9676 4.7777 H 0 0 0 0 0 0 -6.8547 10.5310 -0.5039 H 0 0 0 0 0 0 -7.6778 9.8205 -1.8969 H 0 0 0 0 0 0 -7.8761 9.0923 -0.2990 H 0 0 0 0 0 0 3.2212 1.3088 0.0915 H 0 0 0 0 0 0 2.1471 -0.0423 0.0143 H 0 0 0 0 0 0 0.8458 -0.3359 -2.3445 H 0 0 0 0 0 0 1.3561 -0.6725 -4.7131 H 0 0 0 0 0 0 5.1203 1.3895 -4.1998 H 0 0 0 0 0 0 4.5973 1.7291 -1.8064 H 0 0 0 0 0 0 3.2144 -0.5067 -7.8428 H 0 0 0 0 0 0 2.6140 -1.5082 -6.5265 H 0 0 0 0 0 0 1.8205 0.0373 -6.9169 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 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 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 20 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 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 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03771837 > -5.98668 > 7.32472e-05 > 1 > ZINC03771837-1308 $$$$ ZINC03771837 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2709 3.8024 -0.2944 C 0 0 0 0 0 0 1.0227 2.9794 -0.0241 C 0 0 0 0 0 0 0.9838 1.6263 -0.0426 C 0 0 0 0 0 0 -0.3029 0.9621 0.2514 C 0 0 0 0 0 0 -0.4143 -0.2632 0.2492 O 0 0 0 0 0 0 -1.4105 1.7743 0.5307 N 0 0 0 0 0 0 -0.0116 4.7245 0.2737 H 0 0 0 0 0 0 -1.3014 3.0672 0.5200 C 0 0 0 0 0 0 -0.1085 3.7239 0.2528 N 0 0 0 0 0 0 -2.6949 4.1994 0.8623 S 0 0 0 0 0 0 -2.0580 5.8592 0.4845 C 0 0 0 0 0 0 -3.1468 6.8900 0.7258 C 0 0 0 0 0 0 -4.0710 7.1646 -0.3043 C 0 0 0 0 0 0 -5.1069 8.1056 -0.1202 C 0 0 0 0 0 0 -5.2023 8.7744 1.1212 C 0 0 0 0 0 0 -4.2837 8.5022 2.1536 C 0 0 0 0 0 0 -3.2463 7.5550 1.9696 C 0 0 0 0 0 0 -2.3162 7.2438 2.9394 O 0 0 0 0 0 0 -2.4878 7.7902 4.2390 C 0 0 0 0 0 0 -6.0592 8.3678 -1.2379 C 0 0 0 0 0 0 -5.9566 7.8539 -2.3504 O 0 0 0 0 0 0 -7.2174 9.3244 -0.9765 C 0 0 0 0 0 0 2.2133 0.7666 -0.3328 C 0 0 0 0 0 0 2.6022 0.7185 -1.8019 C 0 0 0 0 0 0 1.6752 0.2785 -2.7688 C 0 0 0 0 0 0 2.0314 0.2370 -4.1307 C 0 0 0 0 0 0 3.3269 0.6335 -4.5461 C 0 0 0 0 0 0 4.2482 1.0657 -3.5720 C 0 0 0 0 0 0 3.8942 1.1074 -2.2099 C 0 0 0 0 0 0 3.7594 0.6267 -5.8541 O 0 0 0 0 0 0 2.8548 0.1833 -6.8547 C 0 0 0 0 0 0 2.6391 3.6066 -1.3022 H 0 0 0 0 0 0 2.0868 4.8736 -0.2114 H 0 0 0 0 0 0 3.0595 3.5443 0.4129 H 0 0 0 0 0 0 -1.1869 6.0788 1.1012 H 0 0 0 0 0 0 -1.7424 5.8994 -0.5586 H 0 0 0 0 0 0 -3.9887 6.6387 -1.2461 H 0 0 0 0 0 0 -5.9767 9.5042 1.3046 H 0 0 0 0 0 0 -4.3981 9.0388 3.0829 H 0 0 0 0 0 0 -1.7169 7.3941 4.8999 H 0 0 0 0 0 0 -2.3878 8.8763 4.2308 H 0 0 0 0 0 0 -3.4556 7.5179 4.6626 H 0 0 0 0 0 0 -6.8425 10.3236 -0.7579 H 0 0 0 0 0 0 -7.8593 9.3828 -1.8553 H 0 0 0 0 0 0 -7.8167 8.9744 -0.1367 H 0 0 0 0 0 0 3.0477 1.1492 0.2546 H 0 0 0 0 0 0 2.0701 -0.2560 0.0179 H 0 0 0 0 0 0 0.6836 -0.0304 -2.4701 H 0 0 0 0 0 0 1.2903 -0.1045 -4.8365 H 0 0 0 0 0 0 5.2394 1.3674 -3.8770 H 0 0 0 0 0 0 4.6204 1.4425 -1.4840 H 0 0 0 0 0 0 3.3429 0.2317 -7.8280 H 0 0 0 0 0 0 2.5529 -0.8517 -6.6887 H 0 0 0 0 0 0 1.9678 0.8167 -6.8990 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 2 0 0 0 2 9 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 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 20 1 0 0 0 15 16 2 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 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 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03771837 > 19.8163 > 9.41135e-05 > 1 > ZINC03771837-1309 $$$$ ZINC03778470 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 10.9697 8.3049 0.3561 C 0 0 0 0 0 0 9.5701 8.7085 0.7640 C 0 0 0 0 0 0 8.5028 7.8039 0.6515 C 0 0 0 0 0 0 7.2035 8.2142 1.0340 C 0 0 0 0 0 0 7.0450 9.5380 1.5321 C 0 0 0 0 0 0 8.1900 10.3627 1.5827 C 0 0 0 0 0 0 9.4243 9.9651 1.2164 N 0 0 0 0 0 0 8.0853 11.7885 2.0812 C 0 0 0 0 0 0 5.8525 10.1000 1.9479 O 0 0 0 0 0 0 4.8609 9.2552 2.5162 C 0 0 0 0 0 0 6.1000 7.3948 0.9180 O 0 0 0 0 0 0 6.2855 6.0386 0.5349 C 0 0 0 0 0 0 4.9775 5.2731 0.5292 C 0 0 0 0 0 0 3.7974 5.8819 0.0577 C 0 0 0 0 0 0 2.5945 5.1501 0.0083 C 0 0 0 0 0 0 2.5447 3.8003 0.4251 C 0 0 0 0 0 0 3.7339 3.2064 0.9040 C 0 0 0 0 0 0 4.9410 3.9287 0.9480 C 0 0 0 0 0 0 1.2740 3.0440 0.3715 C 0 0 0 0 0 0 0.1185 3.6388 0.9324 C 0 0 0 0 0 0 -1.1213 2.9735 0.9387 C 0 0 0 0 0 0 -1.2234 1.6890 0.3806 C 0 0 0 0 0 0 -0.0842 1.0861 -0.1820 C 0 0 0 0 0 0 1.1654 1.7437 -0.2028 C 0 0 0 0 0 0 2.2973 1.0332 -0.8304 C 0 0 0 0 0 0 3.7513 -0.4214 -1.1998 N 0 0 0 0 0 0 3.8135 0.5087 -2.1684 N 0 0 0 0 0 0 2.8792 1.4501 -1.9617 N 0 0 0 0 0 0 11.1962 7.2997 0.7111 H 0 0 0 0 0 0 11.0604 8.3184 -0.7298 H 0 0 0 0 0 0 11.7122 8.9869 0.7714 H 0 0 0 0 0 0 8.7006 6.8185 0.2611 H 0 0 0 0 0 0 7.7190 11.7977 3.1074 H 0 0 0 0 0 0 9.0505 12.2942 2.0545 H 0 0 0 0 0 0 7.3857 12.3483 1.4609 H 0 0 0 0 0 0 4.2465 8.7922 1.7436 H 0 0 0 0 0 0 5.2926 8.4795 3.1508 H 0 0 0 0 0 0 4.1967 9.8539 3.1390 H 0 0 0 0 0 0 6.9808 5.5508 1.2202 H 0 0 0 0 0 0 6.7053 5.9851 -0.4706 H 0 0 0 0 0 0 3.8176 6.9062 -0.2835 H 0 0 0 0 0 0 1.7030 5.6218 -0.3762 H 0 0 0 0 0 0 3.7288 2.1681 1.2071 H 0 0 0 0 0 0 5.8374 3.4312 1.2865 H 0 0 0 0 0 0 0.1904 4.6198 1.3770 H 0 0 0 0 0 0 -1.9881 3.4460 1.3757 H 0 0 0 0 0 0 -2.1663 1.1632 0.3807 H 0 0 0 0 0 0 -0.1459 0.0988 -0.6166 H 0 0 0 0 0 0 2.7746 -0.1152 -0.3325 N 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 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 11 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 33 1 0 0 0 8 34 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 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 M CHG 1 49 -1 M END > ZINC03778470 > 2.42613 > 8.76437e-05 > 1 > ZINC03778470-1310 $$$$ ZINC03778470 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.3256 5.6890 -1.0181 C 0 0 0 0 0 0 7.5289 6.5399 -0.0496 C 0 0 0 0 0 0 7.0814 7.8261 -0.4052 C 0 0 0 0 0 0 6.2528 8.5378 0.4879 C 0 0 0 0 0 0 6.0403 8.0327 1.8011 C 0 0 0 0 0 0 6.5099 6.7319 2.0928 C 0 0 0 0 0 0 6.2271 6.0708 3.4285 C 0 0 0 0 0 0 5.2989 8.6745 2.7726 O 0 0 0 0 0 0 5.2996 10.0956 2.7890 C 0 0 0 0 0 0 5.5196 9.6062 0.0240 O 0 0 0 0 0 0 4.5215 9.2586 -0.9522 C 0 0 0 0 0 0 3.8792 7.8935 -0.7075 C 0 0 0 0 0 0 4.2110 6.8014 -1.5372 C 0 0 0 0 0 0 3.8459 5.4944 -1.1641 C 0 0 0 0 0 0 3.1315 5.2584 0.0280 C 0 0 0 0 0 0 2.7276 6.3648 0.8061 C 0 0 0 0 0 0 3.0927 7.6755 0.4420 C 0 0 0 0 0 0 2.7801 3.8903 0.4437 C 0 0 0 0 0 0 1.4117 3.5347 0.4289 C 0 0 0 0 0 0 0.9847 2.2543 0.8242 C 0 0 0 0 0 0 1.9311 1.3072 1.2466 C 0 0 0 0 0 0 3.2947 1.6514 1.2685 C 0 0 0 0 0 0 3.7432 2.9313 0.8731 C 0 0 0 0 0 0 5.2012 3.1760 0.9447 C 0 0 0 0 0 0 7.1448 3.1188 1.7361 N 0 0 0 0 0 0 7.2222 3.0967 0.4003 N 0 0 0 0 0 0 5.9949 3.1870 -0.1336 N 0 0 0 0 0 0 9.0208 5.0368 -0.4878 H 0 0 0 0 0 0 7.6557 5.0620 -1.6086 H 0 0 0 0 0 0 8.9057 6.3066 -1.7033 H 0 0 0 0 0 0 7.2649 8.2086 -1.3973 H 0 0 0 0 0 0 6.9562 5.2910 3.6504 H 0 0 0 0 0 0 6.2603 6.7956 4.2416 H 0 0 0 0 0 0 5.2357 5.6167 3.4165 H 0 0 0 0 0 0 6.2686 10.5147 2.5135 H 0 0 0 0 0 0 4.5310 10.4973 2.1284 H 0 0 0 0 0 0 5.0692 10.4399 3.7973 H 0 0 0 0 0 0 4.9655 9.2912 -1.9480 H 0 0 0 0 0 0 3.7423 10.0212 -0.9374 H 0 0 0 0 0 0 4.8109 6.9426 -2.4241 H 0 0 0 0 0 0 4.1511 4.6535 -1.7726 H 0 0 0 0 0 0 2.1656 6.1983 1.7142 H 0 0 0 0 0 0 2.8347 8.4999 1.0912 H 0 0 0 0 0 0 0.6781 4.2578 0.1043 H 0 0 0 0 0 0 -0.0650 2.0001 0.8030 H 0 0 0 0 0 0 1.6189 0.3198 1.5536 H 0 0 0 0 0 0 4.0301 0.9291 1.5938 H 0 0 0 0 0 0 5.8606 3.1859 2.1114 N 0 5 0 0 0 0 7.1858 6.0319 1.1547 N 0 3 0 0 0 0 7.3502 5.0181 1.3293 H 0 0 0 0 0 0 1 2 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 49 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 49 2 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 M CHG 2 48 -1 49 1 M END > ZINC03778470 > -23.4476 > 8.65063e-05 > 1 > ZINC03778470-1311 $$$$ ZINC03779478 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 11.1933 8.9149 -0.9666 C 0 0 0 0 0 0 10.8732 8.4229 0.4494 C 0 0 0 0 0 0 9.4608 8.7796 0.8658 C 0 0 0 0 0 0 8.4250 7.8314 0.7845 C 0 0 0 0 0 0 7.1166 8.2113 1.1638 C 0 0 0 0 0 0 6.9239 9.5328 1.6133 C 0 0 0 0 0 0 8.0248 10.4088 1.6429 C 0 0 0 0 0 0 9.2722 10.0475 1.2797 N 0 0 0 0 0 0 7.8440 11.8371 2.1090 C 0 0 0 0 0 0 6.3695 12.2604 2.0542 C 0 0 0 0 0 0 5.5812 11.2794 2.7133 O 0 0 0 0 0 0 5.5453 10.0346 2.0171 C 0 0 0 0 0 0 6.0198 7.3781 1.1144 O 0 0 0 0 0 0 6.2067 6.0484 0.6450 C 0 0 0 0 0 0 4.9089 5.2653 0.6089 C 0 0 0 0 0 0 3.6883 5.9101 0.3245 C 0 0 0 0 0 0 2.4964 5.1638 0.2390 C 0 0 0 0 0 0 2.4978 3.7635 0.4312 C 0 0 0 0 0 0 3.7271 3.1319 0.7238 C 0 0 0 0 0 0 4.9227 3.8702 0.8036 C 0 0 0 0 0 0 1.2389 2.9917 0.3409 C 0 0 0 0 0 0 0.1201 3.4496 1.0772 C 0 0 0 0 0 0 -1.1047 2.7573 1.0590 C 0 0 0 0 0 0 -1.2283 1.5835 0.2982 C 0 0 0 0 0 0 -0.1256 1.1178 -0.4402 C 0 0 0 0 0 0 1.1081 1.8053 -0.4383 C 0 0 0 0 0 0 2.2005 1.2454 -1.2587 C 0 0 0 0 0 0 3.6439 -0.0830 -1.9787 N 0 0 0 0 0 0 3.6165 0.9998 -2.7749 N 0 0 0 0 0 0 2.6864 1.8651 -2.3413 N 0 0 0 0 0 0 12.2118 8.6535 -1.2518 H 0 0 0 0 0 0 10.5134 8.4726 -1.6952 H 0 0 0 0 0 0 11.0920 9.9987 -1.0314 H 0 0 0 0 0 0 11.5716 8.8614 1.1631 H 0 0 0 0 0 0 11.0088 7.3428 0.5100 H 0 0 0 0 0 0 8.6507 6.8391 0.4269 H 0 0 0 0 0 0 8.2116 11.9047 3.1327 H 0 0 0 0 0 0 8.4544 12.5062 1.5022 H 0 0 0 0 0 0 6.2355 13.2258 2.5418 H 0 0 0 0 0 0 6.0349 12.3726 1.0214 H 0 0 0 0 0 0 5.0572 9.2960 2.6538 H 0 0 0 0 0 0 4.9331 10.1358 1.1200 H 0 0 0 0 0 0 6.9161 5.5273 1.2899 H 0 0 0 0 0 0 6.6139 6.0596 -0.3671 H 0 0 0 0 0 0 3.6662 6.9757 0.1528 H 0 0 0 0 0 0 1.5720 5.6669 -0.0010 H 0 0 0 0 0 0 3.7596 2.0583 0.8512 H 0 0 0 0 0 0 5.8491 3.3492 0.9930 H 0 0 0 0 0 0 0.2104 4.3427 1.6768 H 0 0 0 0 0 0 -1.9431 3.1237 1.6320 H 0 0 0 0 0 0 -2.1598 1.0385 0.2764 H 0 0 0 0 0 0 -0.2043 0.2172 -1.0319 H 0 0 0 0 0 0 2.7324 0.0430 -1.0023 N 0 5 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 13 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 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 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 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M CHG 1 53 -1 M END > ZINC03779478 > -9.35894 > 8.91872e-05 > 1 > ZINC03779478-1312 $$$$ ZINC03784334 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 0.5971 9.4901 -0.0745 C 0 0 0 0 0 0 1.7740 9.6876 -1.0366 C 0 0 0 0 0 0 3.0951 9.7882 -0.3021 C 0 0 0 0 0 0 3.9516 8.6802 -0.2040 C 0 0 0 0 0 0 5.1771 8.8221 0.4832 C 0 0 0 0 0 0 5.4564 10.0747 1.0796 C 0 0 0 0 0 0 4.5203 11.1266 0.9360 C 0 0 0 0 0 0 3.3686 10.9810 0.2554 N 0 0 0 0 0 0 4.7565 12.5282 1.4740 C 0 0 0 0 0 0 5.6038 13.3715 0.5146 C 0 0 0 0 0 0 6.7795 10.2184 1.8102 C 0 0 0 0 0 0 7.1122 8.9161 2.5470 C 0 0 0 0 0 0 7.0014 7.6958 1.6273 C 0 0 0 0 0 0 7.6666 6.6990 1.9148 O 0 0 0 0 0 0 6.1201 7.7425 0.5926 N 0 0 0 0 0 0 6.1656 6.7053 -0.4584 C 0 0 0 0 0 0 7.5360 6.4805 -1.0849 C 0 0 0 0 0 0 8.1086 5.1939 -1.1274 C 0 0 0 0 0 0 9.3578 4.9974 -1.7484 C 0 0 0 0 0 0 10.0590 6.0739 -2.3382 C 0 0 0 0 0 0 9.4760 7.3591 -2.2808 C 0 0 0 0 0 0 8.2263 7.5628 -1.6673 C 0 0 0 0 0 0 11.3779 5.8537 -2.9719 C 0 0 0 0 0 0 12.3537 5.1320 -2.2432 C 0 0 0 0 0 0 13.6388 4.8984 -2.7662 C 0 0 0 0 0 0 13.9712 5.3911 -4.0383 C 0 0 0 0 0 0 13.0119 6.1092 -4.7745 C 0 0 0 0 0 0 11.7156 6.3465 -4.2663 C 0 0 0 0 0 0 10.7788 7.0976 -5.1254 C 0 0 0 0 0 0 9.9625 8.6425 -6.2722 N 0 0 0 0 0 0 9.1867 7.5521 -6.3996 N 0 0 0 0 0 0 9.6980 6.5383 -5.6835 N 0 0 0 0 0 0 0.5259 10.3247 0.6238 H 0 0 0 0 0 0 -0.3451 9.4231 -0.6174 H 0 0 0 0 0 0 0.7193 8.5768 0.5079 H 0 0 0 0 0 0 1.6287 10.5963 -1.6221 H 0 0 0 0 0 0 1.8170 8.8660 -1.7521 H 0 0 0 0 0 0 3.6543 7.7458 -0.6532 H 0 0 0 0 0 0 3.7901 13.0152 1.6128 H 0 0 0 0 0 0 5.2015 12.4948 2.4662 H 0 0 0 0 0 0 6.5854 12.9235 0.3594 H 0 0 0 0 0 0 5.1187 13.4497 -0.4591 H 0 0 0 0 0 0 5.7491 14.3799 0.9004 H 0 0 0 0 0 0 6.7722 11.0363 2.5263 H 0 0 0 0 0 0 7.5562 10.4456 1.0779 H 0 0 0 0 0 0 6.4262 8.7681 3.3811 H 0 0 0 0 0 0 8.1178 8.9638 2.9659 H 0 0 0 0 0 0 5.5161 6.9432 -1.2981 H 0 0 0 0 0 0 5.7943 5.7709 -0.0365 H 0 0 0 0 0 0 7.5928 4.3518 -0.6919 H 0 0 0 0 0 0 9.7779 4.0040 -1.7876 H 0 0 0 0 0 0 9.9806 8.1967 -2.7429 H 0 0 0 0 0 0 7.7956 8.5530 -1.6701 H 0 0 0 0 0 0 12.1121 4.7631 -1.2578 H 0 0 0 0 0 0 14.3669 4.3483 -2.1893 H 0 0 0 0 0 0 14.9537 5.2238 -4.4529 H 0 0 0 0 0 0 13.2509 6.4945 -5.7552 H 0 0 0 0 0 0 11.0036 8.3727 -5.4699 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 M CHG 1 58 -1 M END > ZINC03784334 > -10.3131 > 0.000132972 > 1 > ZINC03784334-1313 $$$$ ZINC03785081 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 8.3912 1.5421 1.9416 C 0 0 0 0 0 0 8.6637 2.6868 1.1687 C 0 0 0 0 0 0 7.6910 3.1765 0.2741 C 0 0 0 0 0 0 6.4529 2.5191 0.1576 C 0 0 0 0 0 0 6.1653 1.3653 0.9235 C 0 0 0 0 0 0 7.1497 0.8843 1.8215 C 0 0 0 0 0 0 4.9031 0.7325 0.7730 C 0 0 0 0 0 0 3.9592 1.2762 -0.1447 C 0 0 0 0 0 0 4.3182 2.4351 -0.8920 C 0 0 0 0 0 0 3.5332 3.0087 -1.8337 N 0 0 0 0 0 0 3.1408 2.2697 -3.0365 C 0 0 0 0 0 0 1.8363 2.8141 -3.6443 C 0 0 0 0 0 0 1.9645 4.2138 -3.8514 O 0 0 0 0 0 0 2.1495 4.9098 -2.6283 C 0 0 0 0 0 0 3.4785 4.4615 -2.0022 C 0 0 0 0 0 0 2.6255 0.6365 -0.2423 C 0 0 0 0 0 0 1.4359 1.2610 -0.3055 C 0 0 0 0 0 0 0.1147 0.5340 -0.4554 C 0 0 1 0 0 0 0.3212 -0.5374 -0.4655 H 0 0 0 0 0 0 -0.8476 0.8428 0.6963 C 0 0 0 0 0 0 -2.1371 0.0496 0.4792 C 0 0 1 0 0 0 -2.8637 0.3385 1.2403 H 0 0 0 0 0 0 -2.7293 0.3330 -0.9147 C 0 0 0 0 0 0 -1.7219 0.5539 -2.0598 C 0 0 0 0 0 0 -2.1038 0.5554 -3.2259 O 0 0 0 0 0 0 -0.4464 0.8675 -1.7154 O 0 0 0 0 0 0 -1.8641 -1.3294 0.6577 O 0 0 0 0 0 0 4.5673 -0.4649 1.5707 C 0 0 0 0 0 0 3.8396 -0.3450 2.7759 C 0 0 0 0 0 0 3.5156 -1.4869 3.5351 C 0 0 0 0 0 0 3.9173 -2.7616 3.0969 C 0 0 0 0 0 0 4.6430 -2.8930 1.8992 C 0 0 0 0 0 0 4.9660 -1.7505 1.1404 C 0 0 0 0 0 0 3.6083 -3.8572 3.8257 F 0 0 0 0 0 0 9.1401 1.1685 2.6297 H 0 0 0 0 0 0 9.6189 3.1876 1.2642 H 0 0 0 0 0 0 7.9256 4.0568 -0.3069 H 0 0 0 0 0 0 6.9704 0.0086 2.4300 H 0 0 0 0 0 0 3.9440 2.3572 -3.7693 H 0 0 0 0 0 0 3.0317 1.2054 -2.8287 H 0 0 0 0 0 0 0.9814 2.6104 -2.9999 H 0 0 0 0 0 0 1.6332 2.3278 -4.5990 H 0 0 0 0 0 0 1.3111 4.7278 -1.9534 H 0 0 0 0 0 0 2.1698 5.9816 -2.8284 H 0 0 0 0 0 0 3.6122 4.9540 -1.0378 H 0 0 0 0 0 0 4.3055 4.7760 -2.6399 H 0 0 0 0 0 0 2.6236 -0.4448 -0.2901 H 0 0 0 0 0 0 1.3699 2.3381 -0.2552 H 0 0 0 0 0 0 -0.3985 0.5808 1.6555 H 0 0 0 0 0 0 -1.0665 1.9111 0.7307 H 0 0 0 0 0 0 -3.3188 1.2486 -0.8610 H 0 0 0 0 0 0 -3.4279 -0.4523 -1.2042 H 0 0 0 0 0 0 -2.6794 -1.8130 0.7009 H 0 0 0 0 0 0 3.5225 0.6273 3.1251 H 0 0 0 0 0 0 2.9577 -1.3931 4.4560 H 0 0 0 0 0 0 4.9479 -3.8756 1.5679 H 0 0 0 0 0 0 5.5232 -1.8688 0.2218 H 0 0 0 0 0 0 5.5327 2.9924 -0.6984 N 0 3 0 0 0 0 5.7879 3.8083 -1.2517 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 58 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 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 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 27 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 53 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03785081 > 18_R_26_17_20_19 > 21_S_27_23_20_22 > 54.6211 > 4.62265e-05 > 1 > 18_R_26_17_20_19 > 21_S_27_23_20_22 > 18_R_26_17_20_19 > 21_S_27_23_20_22 > ZINC03785081-1314 $$$$ ZINC03786304 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 8.1004 5.0732 4.1512 C 0 0 0 0 0 0 7.7583 6.2872 3.2780 C 0 0 0 0 0 0 6.2467 6.4532 3.0606 C 0 0 0 0 0 0 5.9148 7.6248 2.1879 C 0 0 0 0 0 0 5.7628 8.8506 2.6795 N 0 0 0 0 0 0 5.4900 9.6441 1.5766 C 0 0 0 0 0 0 5.5132 8.8737 0.4366 C 0 0 0 0 0 0 5.7906 7.5578 0.8426 N 0 0 0 0 0 0 5.9501 6.3549 0.0203 C 0 0 0 0 0 0 4.7469 5.4278 0.0977 C 0 0 0 0 0 0 3.4690 5.8681 -0.3009 C 0 0 0 0 0 0 2.3674 4.9920 -0.2437 C 0 0 0 0 0 0 2.5106 3.6626 0.2168 C 0 0 0 0 0 0 3.7969 3.2365 0.6159 C 0 0 0 0 0 0 4.9052 4.1004 0.5456 C 0 0 0 0 0 0 1.3347 2.7648 0.2995 C 0 0 0 0 0 0 0.1488 3.2765 0.8805 C 0 0 0 0 0 0 -1.0071 2.4862 1.0158 C 0 0 0 0 0 0 -0.9944 1.1550 0.5705 C 0 0 0 0 0 0 0.1753 0.6310 -0.0077 C 0 0 0 0 0 0 1.3420 1.4131 -0.1565 C 0 0 0 0 0 0 2.5093 0.7647 -0.7864 C 0 0 0 0 0 0 4.0869 -0.5670 -1.1112 N 0 0 0 0 0 0 3.9839 0.2501 -2.1736 N 0 0 0 0 0 0 2.9666 1.1080 -1.9965 N 0 0 0 0 0 0 5.2789 9.3030 -0.9449 C 0 0 0 0 0 0 4.9475 8.5518 -1.8579 O 0 0 0 0 0 0 5.5380 10.7767 -1.2553 C 0 0 0 0 0 0 4.4843 11.7562 -0.6909 C 0 0 0 0 0 0 4.0517 11.5501 0.7788 C 0 0 0 0 0 0 5.1772 11.1045 1.7290 C 0 0 0 0 0 0 9.1782 4.9819 4.2874 H 0 0 0 0 0 0 7.6457 5.1566 5.1387 H 0 0 0 0 0 0 7.7441 4.1480 3.6961 H 0 0 0 0 0 0 8.2579 6.1880 2.3141 H 0 0 0 0 0 0 8.1560 7.1929 3.7379 H 0 0 0 0 0 0 5.7530 6.6006 4.0216 H 0 0 0 0 0 0 5.8133 5.5451 2.6478 H 0 0 0 0 0 0 6.8429 5.8270 0.3549 H 0 0 0 0 0 0 6.1472 6.6102 -1.0184 H 0 0 0 0 0 0 3.3298 6.8739 -0.6670 H 0 0 0 0 0 0 1.4005 5.3412 -0.5725 H 0 0 0 0 0 0 3.9445 2.2199 0.9542 H 0 0 0 0 0 0 5.8756 3.7230 0.8313 H 0 0 0 0 0 0 0.1315 4.2937 1.2414 H 0 0 0 0 0 0 -1.8973 2.9000 1.4651 H 0 0 0 0 0 0 -1.8714 0.5335 0.6697 H 0 0 0 0 0 0 0.2023 -0.3918 -0.3551 H 0 0 0 0 0 0 6.5203 11.0233 -0.8528 H 0 0 0 0 0 0 5.6140 10.8965 -2.3361 H 0 0 0 0 0 0 4.8879 12.7638 -0.7941 H 0 0 0 0 0 0 3.5971 11.7318 -1.3252 H 0 0 0 0 0 0 3.6321 12.4889 1.1417 H 0 0 0 0 0 0 3.2348 10.8280 0.8336 H 0 0 0 0 0 0 4.8631 11.2963 2.7559 H 0 0 0 0 0 0 6.0716 11.7083 1.5743 H 0 0 0 0 0 0 3.1396 -0.2676 -0.2097 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 57 1 0 0 0 23 24 2 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03786304 > 39.7526 > 5.13109e-05 > 1 > ZINC03786304-1315 $$$$ ZINC03786587 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 8.4206 5.0575 3.8223 C 0 0 0 0 0 0 8.0039 6.2971 3.0194 C 0 0 0 0 0 0 6.4799 6.4314 2.8805 C 0 0 0 0 0 0 6.0855 7.6542 2.0671 C 0 0 0 0 0 0 5.8750 7.6176 0.6974 C 0 0 0 0 0 0 5.5251 8.8104 0.0171 C 0 0 0 0 0 0 5.2631 9.1292 -1.2499 N 0 0 0 0 0 0 4.9939 10.4614 -1.1892 C 0 0 0 0 0 0 5.0762 11.0315 0.0049 N 0 0 0 0 0 0 5.4178 9.9678 0.7875 N 0 0 0 0 0 0 5.6468 9.9348 2.1223 C 0 0 0 0 0 0 5.9758 8.8477 2.7496 N 0 0 0 0 0 0 5.5228 11.2151 2.9228 C 0 0 0 0 0 0 4.6292 11.2593 -2.3903 C 0 0 0 0 0 0 6.0066 6.3330 -0.1155 C 0 0 0 0 0 0 4.7773 5.4462 -0.0269 C 0 0 0 0 0 0 3.5282 5.9156 -0.4785 C 0 0 0 0 0 0 2.3922 5.0854 -0.4087 C 0 0 0 0 0 0 2.4735 3.7745 0.1158 C 0 0 0 0 0 0 3.7337 3.3177 0.5625 C 0 0 0 0 0 0 4.8760 4.1358 0.4815 C 0 0 0 0 0 0 1.2608 2.9288 0.2146 C 0 0 0 0 0 0 0.0865 3.5137 0.7485 C 0 0 0 0 0 0 -1.1032 2.7775 0.8961 C 0 0 0 0 0 0 -1.1371 1.4280 0.5111 C 0 0 0 0 0 0 0.0203 0.8317 -0.0199 C 0 0 0 0 0 0 1.2207 1.5587 -0.1802 C 0 0 0 0 0 0 2.3709 0.8360 -0.7580 C 0 0 0 0 0 0 3.8944 -0.5747 -0.9950 N 0 0 0 0 0 0 3.8399 0.1937 -2.0967 N 0 0 0 0 0 0 2.8575 1.1006 -1.9763 N 0 0 0 0 0 0 9.5059 4.9902 3.9009 H 0 0 0 0 0 0 8.0144 5.0864 4.8338 H 0 0 0 0 0 0 8.0659 4.1425 3.3458 H 0 0 0 0 0 0 8.4553 6.2519 2.0279 H 0 0 0 0 0 0 8.4015 7.1934 3.4970 H 0 0 0 0 0 0 6.0312 6.5231 3.8703 H 0 0 0 0 0 0 6.0502 5.5276 2.4566 H 0 0 0 0 0 0 6.2243 11.9594 2.5467 H 0 0 0 0 0 0 4.5138 11.6162 2.8290 H 0 0 0 0 0 0 5.7306 11.0459 3.9794 H 0 0 0 0 0 0 5.3825 12.0245 -2.5756 H 0 0 0 0 0 0 4.5609 10.6184 -3.2696 H 0 0 0 0 0 0 3.6654 11.7452 -2.2402 H 0 0 0 0 0 0 6.8950 5.7818 0.1930 H 0 0 0 0 0 0 6.1686 6.5751 -1.1673 H 0 0 0 0 0 0 3.4410 6.9075 -0.8961 H 0 0 0 0 0 0 1.4472 5.4548 -0.7766 H 0 0 0 0 0 0 3.8343 2.3124 0.9482 H 0 0 0 0 0 0 5.8259 3.7372 0.8045 H 0 0 0 0 0 0 0.1045 4.5460 1.0630 H 0 0 0 0 0 0 -1.9836 3.2467 1.3086 H 0 0 0 0 0 0 -2.0406 0.8474 0.6204 H 0 0 0 0 0 0 0.0116 -0.2060 -0.3208 H 0 0 0 0 0 0 2.9488 -0.1929 -0.1233 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 15 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 M CHG 1 55 -1 M END > ZINC03786587 > -22.6431 > 6.8632e-05 > 1 > ZINC03786587-1316 $$$$ ZINC03788500 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.7867 1.3876 -2.1261 C 0 0 0 0 0 0 -6.6928 2.2656 -1.5549 C 0 0 0 0 0 0 -6.8059 2.7754 -0.2450 C 0 0 0 0 0 0 -5.7902 3.5947 0.2840 C 0 0 0 0 0 0 -4.6576 3.9117 -0.4938 C 0 0 0 0 0 0 -4.5439 3.4011 -1.8026 C 0 0 0 0 0 0 -5.5597 2.5817 -2.3327 C 0 0 0 0 0 0 -3.5646 4.7816 0.0877 C 0 0 0 0 0 0 -2.9141 4.1337 1.2104 N 0 0 0 0 0 0 -1.9387 4.6187 2.0022 C 0 0 0 0 0 0 -1.4664 5.9379 1.8150 C 0 0 0 0 0 0 -0.4711 6.4714 2.6523 C 0 0 0 0 0 0 0.0664 5.6884 3.6865 C 0 0 0 0 0 0 -0.3870 4.3709 3.8737 C 0 0 0 0 0 0 -1.3859 3.8152 3.0380 C 0 0 0 0 0 0 -1.8161 2.3478 3.2517 C 0 0 2 0 0 0 -2.2994 1.9851 2.3453 H 0 0 0 0 0 0 -2.8672 2.1412 4.3726 C 0 0 1 0 0 0 -2.2096 2.0763 5.7094 C 0 0 0 0 0 0 -3.0655 2.8270 6.6876 C 0 0 0 0 0 0 -4.0466 3.4812 5.8973 O 0 0 0 0 0 0 -3.9739 3.1659 4.5930 C 0 0 0 0 0 0 -4.7222 3.5647 3.7042 O 0 0 0 0 0 0 -1.0759 1.5309 5.9073 N 0 0 0 0 0 0 -0.3475 1.0140 4.8148 C 0 0 0 0 0 0 -0.6319 1.3956 3.5277 C 0 0 0 0 0 0 0.0927 0.8524 2.3346 C 0 0 0 0 0 0 0.8015 -0.1554 2.3372 O 0 0 0 0 0 0 -0.1380 1.5713 1.2218 O 0 0 0 0 0 0 0.4651 1.1888 -0.0012 C 0 0 0 0 0 0 0.7790 0.0763 5.2205 C 0 0 0 0 0 0 -8.5307 1.9994 -2.6364 H 0 0 0 0 0 0 -7.3787 0.6730 -2.8414 H 0 0 0 0 0 0 -8.2863 0.8250 -1.3370 H 0 0 0 0 0 0 -7.6701 2.5427 0.3603 H 0 0 0 0 0 0 -5.8793 3.9821 1.2897 H 0 0 0 0 0 0 -3.6758 3.6335 -2.4019 H 0 0 0 0 0 0 -5.4640 2.1971 -3.3378 H 0 0 0 0 0 0 -4.0066 5.7247 0.4129 H 0 0 0 0 0 0 -2.8248 5.0162 -0.6789 H 0 0 0 0 0 0 -3.4455 3.3537 1.5700 H 0 0 0 0 0 0 -1.8670 6.5653 1.0337 H 0 0 0 0 0 0 -0.1240 7.4828 2.5009 H 0 0 0 0 0 0 0.8320 6.0949 4.3318 H 0 0 0 0 0 0 0.0547 3.7880 4.6681 H 0 0 0 0 0 0 -3.5309 2.1381 7.3926 H 0 0 0 0 0 0 -2.4670 3.5528 7.2385 H 0 0 0 0 0 0 -3.3519 1.1783 4.2127 H 0 0 0 0 0 0 0.1521 0.1852 -0.2918 H 0 0 0 0 0 0 1.5527 1.2052 0.0803 H 0 0 0 0 0 0 0.1712 1.8803 -0.7908 H 0 0 0 0 0 0 1.7304 0.4111 4.8059 H 0 0 0 0 0 0 0.8906 0.0312 6.3045 H 0 0 0 0 0 0 0.5824 -0.9357 4.8653 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 24 2 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 25 31 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03788500 > 16_S_26_15_18_17 > 25.3023 > 9.64519e-05 > 1 > 16_S_26_15_18_17 > 18_S_22_19_16_48 > 16_S_26_15_18_17 > 18_S_22_19_16_48 > ZINC03788500-1317 $$$$ ZINC03788500 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -7.4334 1.3806 -2.3994 C 0 0 0 0 0 0 -6.4428 2.3163 -1.7385 C 0 0 0 0 0 0 -6.5813 2.6438 -0.3740 C 0 0 0 0 0 0 -5.6627 3.5171 0.2395 C 0 0 0 0 0 0 -4.6020 4.0698 -0.5077 C 0 0 0 0 0 0 -4.4634 3.7423 -1.8716 C 0 0 0 0 0 0 -5.3824 2.8691 -2.4860 C 0 0 0 0 0 0 -3.6116 4.9966 0.1635 C 0 0 0 0 0 0 -2.8950 4.3206 1.2282 N 0 0 0 0 0 0 -2.0125 4.8399 2.1031 C 0 0 0 0 0 0 -1.6825 6.2130 2.0394 C 0 0 0 0 0 0 -0.8016 6.7857 2.9730 C 0 0 0 0 0 0 -0.2419 5.9895 3.9848 C 0 0 0 0 0 0 -0.5522 4.6198 4.0488 C 0 0 0 0 0 0 -1.4238 4.0203 3.1079 C 0 0 0 0 0 0 -1.6983 2.5028 3.1952 C 0 0 2 0 0 0 -2.1525 2.2183 2.2480 H 0 0 0 0 0 0 -2.7280 2.0764 4.2643 C 0 0 1 0 0 0 -2.0729 2.0069 5.6015 C 0 0 0 0 0 0 -2.7843 2.6834 6.4990 C 0 0 0 0 0 0 -3.8836 3.2714 5.9451 O 0 0 0 0 0 0 -3.8962 3.0101 4.6112 C 0 0 0 0 0 0 -4.7285 3.3945 3.7917 O 0 0 0 0 0 0 -0.8081 1.4690 5.8086 N 0 0 0 0 0 0 -0.0381 1.2853 4.8047 C 0 0 0 0 0 0 -0.3895 1.6529 3.3371 C 0 0 1 0 0 0 -0.4731 0.3895 2.4542 C 0 0 0 0 0 0 -0.6975 -0.7368 2.9019 O 0 0 0 0 0 0 -0.3088 0.6732 1.1534 O 0 0 0 0 0 0 -0.4048 -0.3701 0.1996 C 0 0 0 0 0 0 1.3520 0.7201 5.0179 C 0 0 0 0 0 0 -8.2716 1.9474 -2.8051 H 0 0 0 0 0 0 -6.9644 0.8285 -3.2142 H 0 0 0 0 0 0 -7.8222 0.6567 -1.6828 H 0 0 0 0 0 0 -7.3912 2.2296 0.2091 H 0 0 0 0 0 0 -5.7723 3.7651 1.2866 H 0 0 0 0 0 0 -3.6503 4.1568 -2.4493 H 0 0 0 0 0 0 -5.2687 2.6263 -3.5326 H 0 0 0 0 0 0 -4.1555 5.8508 0.5700 H 0 0 0 0 0 0 -2.9013 5.3814 -0.5695 H 0 0 0 0 0 0 -3.3292 3.4475 1.4909 H 0 0 0 0 0 0 -2.1105 6.8523 1.2825 H 0 0 0 0 0 0 -0.5658 7.8382 2.9173 H 0 0 0 0 0 0 0.4267 6.4284 4.7116 H 0 0 0 0 0 0 -0.1074 4.0366 4.8397 H 0 0 0 0 0 0 0.4379 2.2328 2.9280 H 0 0 0 0 0 0 -2.5875 2.9068 7.5371 H 0 0 0 0 0 0 -3.1233 1.0867 4.0346 H 0 0 0 0 0 0 -1.3907 -0.8360 0.2319 H 0 0 0 0 0 0 0.3486 -1.1370 0.3843 H 0 0 0 0 0 0 -0.2489 0.0274 -0.8032 H 0 0 0 0 0 0 2.0489 1.1051 4.2736 H 0 0 0 0 0 0 1.7264 0.9884 6.0062 H 0 0 0 0 0 0 1.3277 -0.3675 4.9444 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03788500 > 16_S_15_18_26_17 > 20.5578 > 6.73109e-05 > 1 > 16_S_15_18_26_17 > 18_S_22_19_16_48 > 26_S_27_25_16_46 > 16_S_15_18_26_17 > 18_S_22_19_16_48 > 26_S_27_25_16_46 > ZINC03788500-1318 $$$$ ZINC03788500 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.4428 0.9350 -2.7225 C 0 0 0 0 0 0 -5.5310 1.9356 -2.0436 C 0 0 0 0 0 0 -5.8893 2.4868 -0.7961 C 0 0 0 0 0 0 -5.0435 3.4215 -0.1683 C 0 0 0 0 0 0 -3.8367 3.8129 -0.7842 C 0 0 0 0 0 0 -3.4787 3.2617 -2.0312 C 0 0 0 0 0 0 -4.3243 2.3268 -2.6601 C 0 0 0 0 0 0 -2.9322 4.8155 -0.0995 C 0 0 0 0 0 0 -2.4892 4.3371 1.1967 N 0 0 0 0 0 0 -1.7982 5.0052 2.1420 C 0 0 0 0 0 0 -1.3063 6.3039 1.8795 C 0 0 0 0 0 0 -0.5604 6.9985 2.8485 C 0 0 0 0 0 0 -0.2933 6.3986 4.0905 C 0 0 0 0 0 0 -0.7819 5.1086 4.3643 C 0 0 0 0 0 0 -1.5484 4.4047 3.4054 C 0 0 0 0 0 0 -2.0714 3.0002 3.7321 C 0 0 2 0 0 0 -3.0443 2.9018 3.2481 H 0 0 0 0 0 0 -2.3661 2.7484 5.1986 C 0 0 0 0 0 0 -1.6132 1.9930 5.9883 C 0 0 0 0 0 0 -2.2561 1.8567 7.3363 C 0 0 0 0 0 0 -3.4732 2.5821 7.1659 O 0 0 0 0 0 0 -3.5826 3.1138 5.9231 C 0 0 0 0 0 0 -4.5324 3.7636 5.4934 O 0 0 0 0 0 0 -0.4278 1.3835 5.5689 N 0 0 0 0 0 0 -0.1543 1.3405 4.3170 C 0 0 0 0 0 0 -1.0808 1.9073 3.2059 C 0 0 1 0 0 0 -1.8547 0.7784 2.4938 C 0 0 0 0 0 0 -1.9323 -0.3739 2.9242 O 0 0 0 0 0 0 -2.4334 1.2091 1.3621 O 0 0 0 0 0 0 -3.1919 0.3013 0.5814 C 0 0 0 0 0 0 1.1450 0.7341 3.8310 C 0 0 0 0 0 0 -7.1551 1.4528 -3.3653 H 0 0 0 0 0 0 -5.8702 0.2381 -3.3351 H 0 0 0 0 0 0 -7.0020 0.3556 -1.9873 H 0 0 0 0 0 0 -6.8143 2.1999 -0.3166 H 0 0 0 0 0 0 -5.3209 3.8440 0.7874 H 0 0 0 0 0 0 -2.5551 3.5540 -2.5092 H 0 0 0 0 0 0 -4.0428 1.9140 -3.6182 H 0 0 0 0 0 0 -3.4789 5.7521 0.0210 H 0 0 0 0 0 0 -2.0643 5.0252 -0.7264 H 0 0 0 0 0 0 -2.7526 3.3785 1.3815 H 0 0 0 0 0 0 -1.4869 6.7846 0.9302 H 0 0 0 0 0 0 -0.1892 7.9900 2.6349 H 0 0 0 0 0 0 0.2854 6.9276 4.8343 H 0 0 0 0 0 0 -0.5567 4.6668 5.3237 H 0 0 0 0 0 0 -2.4505 0.8109 7.5756 H 0 0 0 0 0 0 -1.6365 2.3025 8.1147 H 0 0 0 0 0 0 -0.4513 2.3544 2.4362 H 0 0 0 0 0 0 -4.0773 -0.0302 1.1249 H 0 0 0 0 0 0 -2.5996 -0.5741 0.3120 H 0 0 0 0 0 0 -3.5174 0.7842 -0.3388 H 0 0 0 0 0 0 1.6117 1.3753 3.0834 H 0 0 0 0 0 0 1.8445 0.6095 4.6582 H 0 0 0 0 0 0 0.9602 -0.2449 3.3886 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 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 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03788500 > 16_R_18_15_26_17 > 16.6092 > 5.68798e-05 > 1 > 16_R_18_15_26_17 > 26_S_27_25_16_48 > 16_R_18_15_26_17 > 26_S_27_25_16_48 > ZINC03788500-1319 $$$$ ZINC03789135 3D Structure written by MMmdl. 60 65 0 0 1 0 999 V2000 5.0719 11.4133 -1.7650 C 0 0 0 0 0 0 5.2901 10.8109 -0.3712 C 0 0 0 0 0 0 5.6458 9.3129 -0.4246 C 0 0 0 0 0 0 5.8658 8.6673 0.9413 C 0 0 0 0 0 0 5.8471 9.3200 2.0502 N 0 0 0 0 0 0 6.0688 8.3668 3.0224 C 0 0 0 0 0 0 6.1185 8.5605 4.2365 O 0 0 0 0 0 0 6.1924 6.9587 2.3941 C 0 0 0 0 0 0 6.0969 7.3066 0.9840 N 0 0 0 0 0 0 6.4081 6.4054 -0.1299 C 0 0 0 0 0 0 7.7344 6.6051 -0.8537 C 0 0 0 0 0 0 8.7641 7.4289 -0.3474 C 0 0 0 0 0 0 9.9899 7.5373 -1.0320 C 0 0 0 0 0 0 10.2199 6.8309 -2.2332 C 0 0 0 0 0 0 9.1779 6.0243 -2.7396 C 0 0 0 0 0 0 7.9535 5.9062 -2.0571 C 0 0 0 0 0 0 11.5137 6.9504 -2.9402 C 0 0 0 0 0 0 12.0212 8.2475 -3.1916 C 0 0 0 0 0 0 13.2346 8.4413 -3.8770 C 0 0 0 0 0 0 13.9636 7.3288 -4.3275 C 0 0 0 0 0 0 13.4725 6.0338 -4.0827 C 0 0 0 0 0 0 12.2603 5.8225 -3.3897 C 0 0 0 0 0 0 11.8375 4.4254 -3.1673 C 0 0 0 0 0 0 11.2390 2.4610 -3.5542 N 0 0 0 0 0 0 11.3934 2.6133 -2.2275 N 0 0 0 0 0 0 11.7914 3.8652 -1.9522 N 0 0 0 0 0 0 5.0056 6.1155 2.8960 C 0 0 0 0 0 0 4.1710 5.1731 2.0490 C 0 0 0 0 0 0 3.5627 6.4516 2.5762 C 0 0 0 0 0 0 7.5150 6.2241 2.6984 C 0 0 0 0 0 0 8.0711 6.0521 4.0974 C 0 0 0 0 0 0 8.8071 6.9119 3.0952 C 0 0 0 0 0 0 5.9685 11.3193 -2.3788 H 0 0 0 0 0 0 4.2546 10.9154 -2.2874 H 0 0 0 0 0 0 4.8265 12.4733 -1.6963 H 0 0 0 0 0 0 4.3902 10.9546 0.2287 H 0 0 0 0 0 0 6.0869 11.3587 0.1346 H 0 0 0 0 0 0 6.5489 9.1830 -1.0217 H 0 0 0 0 0 0 4.8508 8.7736 -0.9397 H 0 0 0 0 0 0 5.6035 6.4746 -0.8625 H 0 0 0 0 0 0 6.3967 5.3726 0.2157 H 0 0 0 0 0 0 8.6385 7.9725 0.5754 H 0 0 0 0 0 0 10.7751 8.1513 -0.6175 H 0 0 0 0 0 0 9.3351 5.4549 -3.6458 H 0 0 0 0 0 0 7.1962 5.2491 -2.4582 H 0 0 0 0 0 0 11.4602 9.1087 -2.8615 H 0 0 0 0 0 0 13.6002 9.4404 -4.0604 H 0 0 0 0 0 0 14.8945 7.4602 -4.8581 H 0 0 0 0 0 0 14.0219 5.1671 -4.4210 H 0 0 0 0 0 0 5.1631 5.7782 3.9194 H 0 0 0 0 0 0 4.3122 5.1222 0.9739 H 0 0 0 0 0 0 3.8557 4.2399 2.5113 H 0 0 0 0 0 0 2.8410 6.3727 3.3866 H 0 0 0 0 0 0 3.3656 7.2446 1.8574 H 0 0 0 0 0 0 7.6487 5.3388 2.0805 H 0 0 0 0 0 0 7.5760 6.5550 4.9245 H 0 0 0 0 0 0 8.5099 5.0872 4.3435 H 0 0 0 0 0 0 9.7260 6.5153 2.6665 H 0 0 0 0 0 0 8.8055 7.9874 3.2586 H 0 0 0 0 0 0 11.5319 3.6088 -4.1844 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 1 0 0 0 4 5 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 27 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03789135 > 65.4688 > 7.30457e-05 > 1 > ZINC03789135-1320 $$$$ ZINC03790700 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 8.3436 5.0569 4.0892 C 0 0 0 0 0 0 7.9565 6.2712 3.2349 C 0 0 0 0 0 0 6.4362 6.4297 3.0820 C 0 0 0 0 0 0 6.0640 7.6023 2.2270 C 0 0 0 0 0 0 5.9172 8.8226 2.7502 N 0 0 0 0 0 0 5.6019 9.5773 1.6373 C 0 0 0 0 0 0 5.3071 10.9487 1.4808 C 0 0 0 0 0 0 5.0261 11.4320 0.1840 C 0 0 0 0 0 0 5.0483 10.5368 -0.9100 C 0 0 0 0 0 0 5.3320 9.2195 -0.8132 N 0 0 0 0 0 0 5.5917 8.7858 0.4564 C 0 0 0 0 0 0 5.9100 7.5027 0.8819 N 0 0 0 0 0 0 6.0387 6.3240 0.0371 C 0 0 0 0 0 0 4.8038 5.4444 0.1080 C 0 0 0 0 0 0 3.5608 5.9270 -0.3466 C 0 0 0 0 0 0 2.4206 5.1013 -0.2972 C 0 0 0 0 0 0 2.4930 3.7827 0.2086 C 0 0 0 0 0 0 3.7463 3.3151 0.6636 C 0 0 0 0 0 0 4.8927 4.1289 0.6046 C 0 0 0 0 0 0 1.2788 2.9373 0.2784 C 0 0 0 0 0 0 0.1014 3.5091 0.8191 C 0 0 0 0 0 0 -1.0891 2.7693 0.9398 C 0 0 0 0 0 0 -1.1202 1.4299 0.5202 C 0 0 0 0 0 0 0.0406 0.8472 -0.0186 C 0 0 0 0 0 0 1.2416 1.5782 -0.1526 C 0 0 0 0 0 0 2.3970 0.8732 -0.7420 C 0 0 0 0 0 0 3.9276 -0.5250 -1.0057 N 0 0 0 0 0 0 3.8833 0.2773 -2.0834 N 0 0 0 0 0 0 2.8971 1.1777 -1.9457 N 0 0 0 0 0 0 4.7500 11.0339 -2.3077 C 0 0 0 0 0 0 5.2954 11.8683 2.6841 C 0 0 0 0 0 0 7.9322 5.1346 5.0960 H 0 0 0 0 0 0 7.9738 4.1305 3.6474 H 0 0 0 0 0 0 9.4268 4.9719 4.1779 H 0 0 0 0 0 0 8.4137 6.1775 2.2495 H 0 0 0 0 0 0 8.3688 7.1781 3.6794 H 0 0 0 0 0 0 5.9808 6.5674 4.0633 H 0 0 0 0 0 0 5.9926 5.5216 2.6789 H 0 0 0 0 0 0 4.7944 12.4756 0.0262 H 0 0 0 0 0 0 6.9298 5.7675 0.3272 H 0 0 0 0 0 0 6.1911 6.6371 -0.9968 H 0 0 0 0 0 0 3.4823 6.9266 -0.7487 H 0 0 0 0 0 0 1.4799 5.4794 -0.6675 H 0 0 0 0 0 0 3.8381 2.3038 1.0359 H 0 0 0 0 0 0 5.8376 3.7226 0.9325 H 0 0 0 0 0 0 0.1178 4.5333 1.1596 H 0 0 0 0 0 0 -1.9723 3.2278 1.3584 H 0 0 0 0 0 0 -2.0244 0.8469 0.6088 H 0 0 0 0 0 0 0.0339 -0.1823 -0.3464 H 0 0 0 0 0 0 5.6619 11.4033 -2.7763 H 0 0 0 0 0 0 4.3465 10.2332 -2.9291 H 0 0 0 0 0 0 4.0189 11.8418 -2.2849 H 0 0 0 0 0 0 6.2936 11.9247 3.1188 H 0 0 0 0 0 0 4.9737 12.8750 2.4193 H 0 0 0 0 0 0 4.6177 11.4778 3.4440 H 0 0 0 0 0 0 2.9713 -0.1730 -0.1331 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03790700 > 16.5156 > 0.000110194 > 1 > ZINC03790700-1321 $$$$ ZINC03790700 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 8.3045 3.3316 1.7482 C 0 0 0 0 0 0 7.7367 4.7510 1.8736 C 0 0 0 0 0 0 6.7652 5.0983 0.7332 C 0 0 0 0 0 0 6.2297 6.4928 0.8407 C 0 0 0 0 0 0 5.2451 8.3286 1.7283 C 0 0 0 0 0 0 4.6179 9.2740 2.5470 C 0 0 0 0 0 0 4.1628 10.4567 1.9150 C 0 0 0 0 0 0 4.3432 10.6241 0.5276 C 0 0 0 0 0 0 4.9454 9.6819 -0.2146 N 0 0 0 0 0 0 5.4046 8.5283 0.3455 C 0 0 0 0 0 0 5.9620 7.3662 -0.1804 N 0 0 0 0 0 0 5.8665 7.1188 -1.6313 C 0 0 0 0 0 0 4.6865 6.1717 -1.7466 C 0 0 0 0 0 0 4.9136 4.7856 -1.8656 C 0 0 0 0 0 0 3.9534 3.8838 -1.3691 C 0 0 0 0 0 0 2.7688 4.3653 -0.7749 C 0 0 0 0 0 0 2.4590 5.7351 -0.8711 C 0 0 0 0 0 0 3.4079 6.6387 -1.3753 C 0 0 0 0 0 0 1.9205 3.4778 0.0266 C 0 0 0 0 0 0 1.0445 2.5820 -0.6243 C 0 0 0 0 0 0 0.2215 1.7132 0.1158 C 0 0 0 0 0 0 0.2726 1.7335 1.5204 C 0 0 0 0 0 0 1.1477 2.6216 2.1739 C 0 0 0 0 0 0 1.9807 3.5011 1.4493 C 0 0 0 0 0 0 2.8769 4.3927 2.2261 C 0 0 0 0 0 0 3.4465 5.9132 3.5505 N 0 0 0 0 0 0 4.3827 4.9544 3.5753 N 0 0 0 0 0 0 4.0561 3.9801 2.7151 N 0 0 0 0 0 0 3.8493 11.8573 -0.1982 C 0 0 0 0 0 0 4.4055 9.0414 4.0309 C 0 0 0 0 0 0 7.5043 2.5900 1.7738 H 0 0 0 0 0 0 8.8550 3.2008 0.8164 H 0 0 0 0 0 0 8.9834 3.1093 2.5720 H 0 0 0 0 0 0 8.5564 5.4697 1.8922 H 0 0 0 0 0 0 7.2235 4.8356 2.8327 H 0 0 0 0 0 0 5.9257 4.4026 0.7375 H 0 0 0 0 0 0 7.2710 4.9821 -0.2243 H 0 0 0 0 0 0 3.6506 11.2132 2.4935 H 0 0 0 0 0 0 6.7961 6.6697 -1.9823 H 0 0 0 0 0 0 5.6931 8.0481 -2.1761 H 0 0 0 0 0 0 5.8807 4.4083 -2.1629 H 0 0 0 0 0 0 4.1834 2.8293 -1.3192 H 0 0 0 0 0 0 1.5447 6.1066 -0.4305 H 0 0 0 0 0 0 3.2109 7.6965 -1.2920 H 0 0 0 0 0 0 1.0051 2.5662 -1.7034 H 0 0 0 0 0 0 -0.4462 1.0334 -0.3928 H 0 0 0 0 0 0 -0.3533 1.0708 2.0995 H 0 0 0 0 0 0 1.1982 2.6425 3.2531 H 0 0 0 0 0 0 3.9915 12.7500 0.4109 H 0 0 0 0 0 0 4.3858 12.0014 -1.1371 H 0 0 0 0 0 0 2.7876 11.7585 -0.4256 H 0 0 0 0 0 0 5.0867 8.2818 4.4162 H 0 0 0 0 0 0 4.5661 9.9563 4.6006 H 0 0 0 0 0 0 3.3868 8.6955 4.2130 H 0 0 0 0 0 0 2.4885 5.5978 2.6681 N 0 5 0 0 0 0 5.7401 7.0526 1.9800 N 0 3 0 0 0 0 5.4528 6.4538 2.7640 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 11 1 0 0 0 4 56 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 56 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 38 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 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03790700 > -39.529 > 3.84494e-05 > 1 > ZINC03790700-1322 $$$$ ZINC03790707 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 2.8422 0.5657 4.7924 C 0 0 0 0 0 0 2.4472 -0.7823 4.2257 C 0 0 0 0 0 0 2.7827 -1.9834 4.8881 C 0 0 0 0 0 0 2.3986 -3.2206 4.3220 C 0 0 0 0 0 0 1.7091 -3.3509 3.1675 N 0 0 0 0 0 0 1.4082 -2.1686 2.5497 C 0 0 0 0 0 0 1.7344 -0.8622 3.0101 C 0 0 0 0 0 0 1.2705 0.1130 2.1479 N 0 0 0 0 0 0 0.6887 -0.6257 1.1958 C 0 0 0 0 0 0 0.7259 -1.9654 1.3603 N 0 0 0 0 0 0 0.1953 -2.9782 0.4683 C 0 0 0 0 0 0 1.1938 -3.2937 -0.6275 C 0 0 0 0 0 0 1.1061 -2.6484 -1.8762 C 0 0 0 0 0 0 2.0356 -2.9434 -2.8912 C 0 0 0 0 0 0 3.0637 -3.8912 -2.6871 C 0 0 0 0 0 0 3.1401 -4.5291 -1.4274 C 0 0 0 0 0 0 2.2185 -4.2334 -0.4039 C 0 0 0 0 0 0 4.0586 -4.1919 -3.7414 C 0 0 0 0 0 0 5.4288 -4.1801 -3.3843 C 0 0 0 0 0 0 6.4388 -4.4340 -4.3302 C 0 0 0 0 0 0 6.0902 -4.7034 -5.6632 C 0 0 0 0 0 0 4.7337 -4.7189 -6.0335 C 0 0 0 0 0 0 3.7077 -4.4723 -5.0946 C 0 0 0 0 0 0 2.3167 -4.5273 -5.5855 C 0 0 0 0 0 0 0.5982 -4.0887 -6.6908 N 0 0 0 0 0 0 0.3635 -5.1783 -5.9392 N 0 0 0 0 0 0 1.4591 -5.4914 -5.2293 N 0 0 0 0 0 0 0.0781 -0.1529 0.0929 O 0 0 0 0 0 0 0.3911 1.1862 -0.2600 C 0 0 0 0 0 0 2.7504 -4.5184 5.0162 C 0 0 0 0 0 0 1.9730 1.2228 4.8356 H 0 0 0 0 0 0 3.2552 0.4748 5.7966 H 0 0 0 0 0 0 3.5885 1.0343 4.1504 H 0 0 0 0 0 0 3.3320 -1.9605 5.8186 H 0 0 0 0 0 0 -0.0298 -3.8798 1.0395 H 0 0 0 0 0 0 -0.7451 -2.6291 0.0399 H 0 0 0 0 0 0 0.3218 -1.9323 -2.0719 H 0 0 0 0 0 0 1.9422 -2.4527 -3.8505 H 0 0 0 0 0 0 3.9093 -5.2649 -1.2486 H 0 0 0 0 0 0 2.2949 -4.7343 0.5502 H 0 0 0 0 0 0 5.7083 -3.9586 -2.3655 H 0 0 0 0 0 0 7.4766 -4.4159 -4.0333 H 0 0 0 0 0 0 6.8526 -4.8970 -6.4025 H 0 0 0 0 0 0 4.4479 -4.9251 -7.0549 H 0 0 0 0 0 0 1.4671 1.3223 -0.3807 H 0 0 0 0 0 0 -0.0844 1.4316 -1.2093 H 0 0 0 0 0 0 0.0267 1.8899 0.4896 H 0 0 0 0 0 0 1.9734 -4.7819 5.7335 H 0 0 0 0 0 0 2.8423 -5.3332 4.2967 H 0 0 0 0 0 0 3.6983 -4.4309 5.5468 H 0 0 0 0 0 0 1.8538 -3.6587 -6.4945 N 0 5 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 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 28 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 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 1 51 -1 M END > ZINC03790707 > 6.19023 > 7.18772e-05 > 1 > ZINC03790707-1323 $$$$ ZINC03798783 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 7.5506 5.3448 4.7031 C 0 0 0 0 0 0 7.3467 6.4124 3.6207 C 0 0 0 0 0 0 5.8641 6.6952 3.3388 C 0 0 0 0 0 0 5.6724 7.7206 2.2686 C 0 0 0 0 0 0 5.6647 9.0648 2.4947 N 0 0 0 0 0 0 5.4745 9.5587 1.2691 C 0 0 0 0 0 0 5.3934 8.5873 0.3783 C 0 0 0 0 0 0 5.5235 7.3862 0.9572 N 0 0 0 0 0 0 5.4948 6.1435 0.2037 C 0 0 0 0 0 0 4.2019 5.3816 0.4265 C 0 0 0 0 0 0 2.9576 5.9748 0.1301 C 0 0 0 0 0 0 1.7663 5.2442 0.3052 C 0 0 0 0 0 0 1.7900 3.9129 0.7787 C 0 0 0 0 0 0 3.0426 3.3380 1.0879 C 0 0 0 0 0 0 4.2377 4.0580 0.9081 C 0 0 0 0 0 0 0.5315 3.1560 0.9572 C 0 0 0 0 0 0 -0.5237 3.7719 1.6719 C 0 0 0 0 0 0 -1.7425 3.1070 1.9003 C 0 0 0 0 0 0 -1.9240 1.8021 1.4144 C 0 0 0 0 0 0 -0.8850 1.1782 0.7008 C 0 0 0 0 0 0 0.3412 1.8349 0.4568 C 0 0 0 0 0 0 1.3640 1.1018 -0.3157 C 0 0 0 0 0 0 2.7560 -0.3609 -0.8534 N 0 0 0 0 0 0 2.6500 0.5261 -1.8580 N 0 0 0 0 0 0 1.7506 1.4714 -1.5430 N 0 0 0 0 0 0 5.1875 9.2007 -0.8840 C 0 0 0 0 0 0 5.1645 10.5352 -0.7063 N 0 0 0 0 0 0 5.3405 10.7665 0.6360 N 0 0 0 0 0 0 5.3602 12.1085 1.1680 C 0 0 0 0 0 0 5.0052 8.6087 -2.2501 C 0 0 0 0 0 0 7.1036 5.6515 5.6493 H 0 0 0 0 0 0 7.0984 4.3961 4.4112 H 0 0 0 0 0 0 8.6116 5.1660 4.8790 H 0 0 0 0 0 0 7.8354 6.0900 2.7006 H 0 0 0 0 0 0 7.8387 7.3381 3.9225 H 0 0 0 0 0 0 5.3725 7.0526 4.2440 H 0 0 0 0 0 0 5.3472 5.7784 3.0541 H 0 0 0 0 0 0 6.3469 5.5386 0.5150 H 0 0 0 0 0 0 5.6254 6.3360 -0.8598 H 0 0 0 0 0 0 2.9109 6.9865 -0.2444 H 0 0 0 0 0 0 0.8219 5.7023 0.0524 H 0 0 0 0 0 0 3.0899 2.3135 1.4317 H 0 0 0 0 0 0 5.1764 3.5694 1.1227 H 0 0 0 0 0 0 -0.3879 4.7693 2.0618 H 0 0 0 0 0 0 -2.5318 3.5959 2.4514 H 0 0 0 0 0 0 -2.8517 1.2767 1.5843 H 0 0 0 0 0 0 -1.0088 0.1751 0.3189 H 0 0 0 0 0 0 6.1719 12.6718 0.7087 H 0 0 0 0 0 0 4.4110 12.5994 0.9553 H 0 0 0 0 0 0 5.5124 12.0733 2.2470 H 0 0 0 0 0 0 5.9253 8.1404 -2.5981 H 0 0 0 0 0 0 4.2222 7.8505 -2.2468 H 0 0 0 0 0 0 4.7234 9.3689 -2.9788 H 0 0 0 0 0 0 1.9287 -0.0215 0.1468 N 0 5 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 54 1 0 0 0 23 24 2 0 0 0 23 54 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03798783 > 43.9542 > 4.50723e-05 > 1 > ZINC03798783-1324 $$$$ ZINC03798783 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 5.2892 7.8544 5.2958 C 0 0 0 0 0 0 5.8361 7.4759 3.9139 C 0 0 0 0 0 0 4.7193 7.3279 2.8677 C 0 0 0 0 0 0 5.1949 7.0915 1.4626 C 0 0 0 0 0 0 5.2180 7.2354 -0.7459 C 0 0 0 0 0 0 6.0810 6.3248 -0.3743 C 0 0 0 0 0 0 6.0659 6.1531 0.9619 N 0 0 0 0 0 0 6.5156 4.8824 1.5695 C 0 0 0 0 0 0 5.2410 4.0681 1.6977 C 0 0 0 0 0 0 4.5679 4.0238 2.9352 C 0 0 0 0 0 0 3.1684 3.8699 2.9515 C 0 0 0 0 0 0 2.4570 3.7398 1.7411 C 0 0 0 0 0 0 3.1675 3.5351 0.5445 C 0 0 0 0 0 0 4.5633 3.6745 0.5236 C 0 0 0 0 0 0 1.0040 3.9237 1.7006 C 0 0 0 0 0 0 0.1608 2.8732 2.1235 C 0 0 0 0 0 0 -1.2385 3.0176 2.0971 C 0 0 0 0 0 0 -1.8054 4.2224 1.6471 C 0 0 0 0 0 0 -0.9684 5.2742 1.2292 C 0 0 0 0 0 0 0.4377 5.1499 1.2480 C 0 0 0 0 0 0 1.2302 6.3236 0.8003 C 0 0 0 0 0 0 1.8623 7.8432 -0.5008 N 0 0 0 0 0 0 1.8413 8.3312 0.7476 N 0 0 0 0 0 0 1.4932 7.3630 1.6066 N 0 0 0 0 0 0 6.5850 5.7710 -1.5820 C 0 0 0 0 0 0 5.9965 6.4028 -2.6217 N 0 0 0 0 0 0 5.0911 7.3008 -2.1033 N 0 0 0 0 0 0 4.2079 8.0763 -2.9465 C 0 0 0 0 0 0 7.5766 4.6705 -1.8224 C 0 0 0 0 0 0 4.7511 8.8027 5.2632 H 0 0 0 0 0 0 4.6001 7.0954 5.6687 H 0 0 0 0 0 0 6.0956 7.9562 6.0227 H 0 0 0 0 0 0 6.4012 6.5517 4.0062 H 0 0 0 0 0 0 6.5405 8.2421 3.5880 H 0 0 0 0 0 0 4.1290 8.2454 2.8374 H 0 0 0 0 0 0 4.0124 6.5414 3.1201 H 0 0 0 0 0 0 6.9893 5.0731 2.5306 H 0 0 0 0 0 0 7.2407 4.3843 0.9269 H 0 0 0 0 0 0 5.0717 4.3010 3.8497 H 0 0 0 0 0 0 2.6258 3.9961 3.8774 H 0 0 0 0 0 0 2.6257 3.4082 -0.3825 H 0 0 0 0 0 0 5.0585 3.6706 -0.4338 H 0 0 0 0 0 0 0.5956 1.9465 2.4678 H 0 0 0 0 0 0 -1.8745 2.2066 2.4206 H 0 0 0 0 0 0 -2.8781 4.3457 1.6226 H 0 0 0 0 0 0 -1.3951 6.2059 0.8862 H 0 0 0 0 0 0 4.6906 8.2967 -3.8987 H 0 0 0 0 0 0 3.2932 7.5101 -3.1289 H 0 0 0 0 0 0 3.9450 9.0113 -2.4512 H 0 0 0 0 0 0 7.8938 4.6424 -2.8654 H 0 0 0 0 0 0 8.4685 4.8067 -1.2113 H 0 0 0 0 0 0 7.1500 3.6970 -1.5827 H 0 0 0 0 0 0 1.5316 6.5439 -0.4884 N 0 5 0 0 0 0 4.6400 7.7185 0.3908 N 0 3 0 0 0 0 3.6994 8.1362 0.3831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 7 1 0 0 0 4 54 2 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 5 54 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 37 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 24 2 0 0 0 21 53 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 54 55 1 0 0 0 M CHG 2 53 -1 54 1 M END > ZINC03798783 > -3.05122 > 0.00013069 > 1 > ZINC03798783-1325 $$$$ ZINC03798971 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.3373 11.4988 5.4016 C 0 0 0 0 0 0 7.5144 10.5555 4.2073 C 0 0 0 0 0 0 6.1687 10.0476 3.6583 C 0 0 0 0 0 0 6.3220 9.1512 2.5246 N 0 0 0 0 0 0 6.3378 9.7226 1.2332 C 0 0 0 0 0 0 6.2511 10.9395 1.0539 O 0 0 0 0 0 0 6.4843 8.7697 0.1465 C 0 0 0 0 0 0 6.6140 7.4478 0.3880 C 0 0 0 0 0 0 6.6378 6.9062 1.6739 N 0 0 0 0 0 0 6.4737 7.7708 2.7860 C 0 0 0 0 0 0 6.4729 7.3450 3.9449 O 0 0 0 0 0 0 6.7209 5.4806 1.9474 C 0 0 0 0 0 0 5.4069 4.7331 1.7731 C 0 0 0 0 0 0 4.2268 5.1690 2.4112 C 0 0 0 0 0 0 3.0040 4.5168 2.1612 C 0 0 0 0 0 0 2.9343 3.4222 1.2723 C 0 0 0 0 0 0 4.1267 2.9725 0.6661 C 0 0 0 0 0 0 5.3523 3.6163 0.9153 C 0 0 0 0 0 0 1.6441 2.7617 0.9947 C 0 0 0 0 0 0 0.8895 2.2701 2.0852 C 0 0 0 0 0 0 -0.3395 1.6139 1.8867 C 0 0 0 0 0 0 -0.8324 1.4399 0.5826 C 0 0 0 0 0 0 -0.0927 1.9293 -0.5095 C 0 0 0 0 0 0 1.1386 2.5946 -0.3251 C 0 0 0 0 0 0 1.8343 3.0955 -1.5260 C 0 0 0 0 0 0 2.8520 3.1131 -3.3506 N 0 0 0 0 0 0 2.4829 4.3690 -3.0484 N 0 0 0 0 0 0 1.8308 4.3879 -1.8757 N 0 0 0 0 0 0 6.7902 6.3219 -0.9776 S 0 0 0 0 0 0 5.0823 6.0612 -1.5491 C 0 0 0 0 0 0 4.5715 7.2268 -2.4029 C 0 0 0 0 0 0 6.7528 12.3769 5.1252 H 0 0 0 0 0 0 6.8249 10.9988 6.2241 H 0 0 0 0 0 0 8.3030 11.8440 5.7712 H 0 0 0 0 0 0 8.1326 9.7083 4.5074 H 0 0 0 0 0 0 8.0609 11.0737 3.4180 H 0 0 0 0 0 0 5.5247 10.8717 3.3462 H 0 0 0 0 0 0 5.5922 9.5222 4.4217 H 0 0 0 0 0 0 6.4889 9.1345 -0.8696 H 0 0 0 0 0 0 7.1131 5.3229 2.9523 H 0 0 0 0 0 0 7.4970 5.0898 1.2901 H 0 0 0 0 0 0 4.2443 6.0195 3.0751 H 0 0 0 0 0 0 2.1019 4.8786 2.6311 H 0 0 0 0 0 0 4.0913 2.1476 -0.0325 H 0 0 0 0 0 0 6.2371 3.2741 0.3996 H 0 0 0 0 0 0 1.2697 2.3913 3.0884 H 0 0 0 0 0 0 -0.8983 1.2423 2.7324 H 0 0 0 0 0 0 -1.7723 0.9364 0.4137 H 0 0 0 0 0 0 -0.4586 1.8082 -1.5188 H 0 0 0 0 0 0 5.0549 5.1414 -2.1352 H 0 0 0 0 0 0 4.4209 5.8953 -0.6979 H 0 0 0 0 0 0 4.4991 8.1480 -1.8279 H 0 0 0 0 0 0 5.2180 7.3998 -3.2626 H 0 0 0 0 0 0 3.5735 7.0010 -2.7813 H 0 0 0 0 0 0 2.4282 2.2699 -2.3972 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 1 55 -1 M END > ZINC03798971 > 16.4062 > 9.8716e-05 > 1 > ZINC03798971-1326 $$$$ ZINC03803183 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 8.2881 5.1193 4.0478 C 0 0 0 0 0 0 7.9379 6.3351 3.1788 C 0 0 0 0 0 0 6.4258 6.4960 2.9591 C 0 0 0 0 0 0 6.0991 7.6895 2.0749 C 0 0 0 0 0 0 5.9383 7.6019 0.6773 C 0 0 0 0 0 0 5.6614 8.8203 0.0306 C 0 0 0 0 0 0 5.5689 9.9882 0.6864 N 0 0 0 0 0 0 5.7516 9.9425 1.9957 C 0 0 0 0 0 0 6.0217 8.8677 2.7200 N 0 0 0 0 0 0 5.6592 11.2530 2.7417 C 0 0 0 0 0 0 5.4187 8.9477 -1.7188 S 0 0 0 0 0 0 4.8691 10.6445 -2.0417 C 0 0 0 0 0 0 6.0627 6.2790 -0.0780 C 0 0 0 0 0 0 4.8388 5.3912 0.0655 C 0 0 0 0 0 0 3.5605 5.8706 -0.2824 C 0 0 0 0 0 0 2.4329 5.0353 -0.1586 C 0 0 0 0 0 0 2.5520 3.7094 0.3184 C 0 0 0 0 0 0 3.8403 3.2437 0.6643 C 0 0 0 0 0 0 4.9732 4.0675 0.5296 C 0 0 0 0 0 0 1.3508 2.8564 0.4734 C 0 0 0 0 0 0 0.2169 3.4166 1.1106 C 0 0 0 0 0 0 -0.9577 2.6700 1.3162 C 0 0 0 0 0 0 -1.0162 1.3350 0.8860 C 0 0 0 0 0 0 0.1013 0.7635 0.2522 C 0 0 0 0 0 0 1.2854 1.5014 0.0327 C 0 0 0 0 0 0 2.3933 0.8069 -0.6521 C 0 0 0 0 0 0 3.9011 -0.5845 -1.0494 N 0 0 0 0 0 0 3.7682 0.2262 -2.1135 N 0 0 0 0 0 0 2.7939 1.1222 -1.8897 N 0 0 0 0 0 0 9.3666 5.0336 4.1823 H 0 0 0 0 0 0 7.8342 5.1964 5.0363 H 0 0 0 0 0 0 7.9367 4.1937 3.5898 H 0 0 0 0 0 0 8.4351 6.2429 2.2128 H 0 0 0 0 0 0 8.3308 7.2418 3.6406 H 0 0 0 0 0 0 5.9286 6.6341 3.9200 H 0 0 0 0 0 0 6.0000 5.5851 2.5455 H 0 0 0 0 0 0 6.6558 11.6690 2.8839 H 0 0 0 0 0 0 5.0567 11.9741 2.1895 H 0 0 0 0 0 0 5.2023 11.1041 3.7199 H 0 0 0 0 0 0 3.9558 10.8543 -1.4849 H 0 0 0 0 0 0 5.6353 11.3544 -1.7306 H 0 0 0 0 0 0 4.6725 10.7830 -3.1040 H 0 0 0 0 0 0 6.9456 5.7496 0.2803 H 0 0 0 0 0 0 6.2455 6.4361 -1.1402 H 0 0 0 0 0 0 3.4402 6.8751 -0.6583 H 0 0 0 0 0 0 1.4638 5.4127 -0.4471 H 0 0 0 0 0 0 3.9678 2.2276 1.0120 H 0 0 0 0 0 0 5.9432 3.6632 0.7776 H 0 0 0 0 0 0 0.2554 4.4371 1.4600 H 0 0 0 0 0 0 -1.8073 3.1199 1.8073 H 0 0 0 0 0 0 -1.9084 0.7466 1.0387 H 0 0 0 0 0 0 0.0731 -0.2627 -0.0848 H 0 0 0 0 0 0 3.0171 -0.2425 -0.1000 N 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 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 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 26 29 2 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M CHG 1 53 -1 M END > ZINC03803183 > -83.0411 > 9.40303e-05 > 1 > ZINC03803183-1327 $$$$ ZINC03805367 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.0404 -13.7529 -4.8761 C 0 0 0 0 0 0 -4.7896 -13.0325 -3.5457 C 0 0 0 0 0 0 -3.4442 -12.2932 -3.5187 C 0 0 0 0 0 0 -3.1983 -11.5744 -2.1860 C 0 0 0 0 0 0 -1.9437 -10.9161 -2.2322 O 0 0 0 0 0 0 -1.5356 -10.2252 -1.1661 C 0 0 0 0 0 0 -2.1650 -10.1010 -0.1177 O 0 0 0 0 0 0 -0.3000 -9.6801 -1.4494 N 0 0 0 0 0 0 0.4593 -8.8732 -0.5031 C 0 0 0 0 0 0 1.9599 -8.9650 -0.8181 C 0 0 0 0 0 0 2.7779 -8.0380 0.0968 C 0 0 0 0 0 0 2.3001 -6.6472 0.0129 N 0 0 0 0 0 0 0.8707 -6.5044 0.3483 C 0 0 0 0 0 0 -0.0013 -7.4061 -0.5446 C 0 0 0 0 0 0 3.1028 -5.6543 -0.4508 C 0 0 0 0 0 0 4.1903 -5.8655 -0.9841 O 0 0 0 0 0 0 2.6605 -4.2223 -0.2956 C 0 0 0 0 0 0 2.7016 -3.3545 -1.4097 C 0 0 0 0 0 0 2.3348 -1.9993 -1.2753 C 0 0 0 0 0 0 1.9429 -1.4911 -0.0187 C 0 0 0 0 0 0 1.9155 -2.3495 1.0980 C 0 0 0 0 0 0 2.2838 -3.7045 0.9661 C 0 0 0 0 0 0 1.5538 -0.1459 0.1405 N 0 0 0 0 0 0 0.5210 0.4488 0.8570 C 0 0 0 0 0 0 0.6588 1.8025 0.6431 C 0 0 0 0 0 0 1.7628 2.0368 -0.1778 N 0 0 0 0 0 0 2.2563 0.8362 -0.4385 C 0 0 0 0 0 0 -5.0515 -13.0512 -5.7108 H 0 0 0 0 0 0 -4.2692 -14.4979 -5.0749 H 0 0 0 0 0 0 -6.0017 -14.2677 -4.8646 H 0 0 0 0 0 0 -4.8248 -13.7581 -2.7317 H 0 0 0 0 0 0 -5.5996 -12.3252 -3.3615 H 0 0 0 0 0 0 -3.4097 -11.5664 -4.3313 H 0 0 0 0 0 0 -2.6342 -13.0007 -3.7007 H 0 0 0 0 0 0 -3.2081 -12.2901 -1.3624 H 0 0 0 0 0 0 -3.9890 -10.8465 -1.9971 H 0 0 0 0 0 0 0.0735 -9.8885 -2.3620 H 0 0 0 0 0 0 0.2962 -9.2641 0.5043 H 0 0 0 0 0 0 2.1450 -8.6920 -1.8584 H 0 0 0 0 0 0 2.3056 -9.9933 -0.7017 H 0 0 0 0 0 0 3.8378 -8.1345 -0.1455 H 0 0 0 0 0 0 2.6859 -8.3695 1.1318 H 0 0 0 0 0 0 0.7315 -6.7751 1.3958 H 0 0 0 0 0 0 0.4983 -5.4866 0.2466 H 0 0 0 0 0 0 0.0344 -7.0363 -1.5705 H 0 0 0 0 0 0 -1.0436 -7.3332 -0.2290 H 0 0 0 0 0 0 3.0165 -3.7307 -2.3733 H 0 0 0 0 0 0 2.3488 -1.3493 -2.1370 H 0 0 0 0 0 0 1.6228 -1.9534 2.0585 H 0 0 0 0 0 0 2.2793 -4.3431 1.8380 H 0 0 0 0 0 0 -0.2098 -0.1003 1.4348 H 0 0 0 0 0 0 0.0581 2.6202 1.0156 H 0 0 0 0 0 0 3.1374 0.6897 -1.0487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 9 1 0 0 0 8 37 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 27 53 1 0 0 0 M END > ZINC03805367 > 19.2976 > 8.3207e-05 > 1 > ZINC03805367-1328 $$$$ ZINC03805367 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.0157 -13.8980 -4.7831 C 0 0 0 0 0 0 -4.8071 -13.0679 -3.5107 C 0 0 0 0 0 0 -3.4401 -12.3696 -3.4784 C 0 0 0 0 0 0 -3.2365 -11.5409 -2.2036 C 0 0 0 0 0 0 -1.9589 -10.9272 -2.2415 O 0 0 0 0 0 0 -1.5772 -10.1615 -1.2182 C 0 0 0 0 0 0 -2.2543 -9.9171 -0.2217 O 0 0 0 0 0 0 -0.3047 -9.6938 -1.4763 N 0 0 0 0 0 0 0.4495 -8.8628 -0.5471 C 0 0 0 0 0 0 1.9514 -8.9545 -0.8551 C 0 0 0 0 0 0 2.7643 -8.0154 0.0526 C 0 0 0 0 0 0 2.2815 -6.6262 -0.0388 N 0 0 0 0 0 0 0.8477 -6.4854 0.2776 C 0 0 0 0 0 0 -0.0116 -7.3970 -0.6167 C 0 0 0 0 0 0 3.0899 -5.6276 -0.4796 C 0 0 0 0 0 0 4.1891 -5.8290 -0.9927 O 0 0 0 0 0 0 2.6423 -4.1980 -0.3212 C 0 0 0 0 0 0 2.7076 -3.3233 -1.4268 C 0 0 0 0 0 0 2.3518 -1.9675 -1.2894 C 0 0 0 0 0 0 1.9408 -1.4687 -0.0343 C 0 0 0 0 0 0 1.8864 -2.3353 1.0790 C 0 0 0 0 0 0 2.2457 -3.6904 0.9374 C 0 0 0 0 0 0 1.6000 -0.1060 0.1121 N 0 0 0 0 0 0 0.4803 0.3725 0.7515 C 0 0 0 0 0 0 0.5247 1.7418 0.6758 C 0 0 0 0 0 0 2.3211 0.9293 -0.3467 C 0 0 0 0 0 0 -4.9613 -13.2753 -5.6767 H 0 0 0 0 0 0 -4.2617 -14.6808 -4.8738 H 0 0 0 0 0 0 -5.9933 -14.3812 -4.7766 H 0 0 0 0 0 0 -4.9079 -13.7159 -2.6387 H 0 0 0 0 0 0 -5.6009 -12.3235 -3.4331 H 0 0 0 0 0 0 -3.3399 -11.7213 -4.3498 H 0 0 0 0 0 0 -2.6473 -13.1150 -3.5536 H 0 0 0 0 0 0 -3.3121 -12.1790 -1.3218 H 0 0 0 0 0 0 -4.0101 -10.7758 -2.1219 H 0 0 0 0 0 0 0.1097 -10.0061 -2.3407 H 0 0 0 0 0 0 0.2823 -9.2368 0.4660 H 0 0 0 0 0 0 2.1395 -8.6938 -1.8980 H 0 0 0 0 0 0 2.2993 -9.9805 -0.7253 H 0 0 0 0 0 0 3.8244 -8.1099 -0.1901 H 0 0 0 0 0 0 2.6745 -8.3407 1.0897 H 0 0 0 0 0 0 0.6968 -6.7477 1.3256 H 0 0 0 0 0 0 0.4740 -5.4698 0.1610 H 0 0 0 0 0 0 0.0385 -7.0427 -1.6475 H 0 0 0 0 0 0 -1.0578 -7.3193 -0.3162 H 0 0 0 0 0 0 3.0398 -3.7011 -2.3852 H 0 0 0 0 0 0 2.3992 -1.3260 -2.1577 H 0 0 0 0 0 0 1.5935 -1.9690 2.0527 H 0 0 0 0 0 0 2.2280 -4.3430 1.8001 H 0 0 0 0 0 0 -0.2559 -0.2856 1.1994 H 0 0 0 0 0 0 -0.1604 2.4950 1.0484 H 0 0 0 0 0 0 3.2557 0.8605 -0.8815 H 0 0 0 0 0 0 1.6724 2.0511 -0.0057 N 0 3 0 0 0 0 1.9879 2.9928 -0.2194 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 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 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 53 1 0 0 0 26 52 1 0 0 0 26 53 2 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03805367 > 52.374 > 6.39978e-05 > 1 > ZINC03805367-1329 $$$$ ZINC03806123 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.1195 10.3322 -2.0702 C 0 0 0 0 0 0 4.2540 9.5712 -0.7452 C 0 0 0 0 0 0 5.7173 9.3216 -0.3502 C 0 0 0 0 0 0 5.8443 8.5621 0.9351 C 0 0 0 0 0 0 5.8210 9.1516 2.1197 N 0 0 0 0 0 0 5.9789 8.1344 3.0600 C 0 0 0 0 0 0 6.0436 6.9256 2.3823 C 0 0 0 0 0 0 5.9494 7.2223 1.0123 N 0 0 0 0 0 0 5.9451 6.2990 -0.1246 C 0 0 0 0 0 0 7.2912 6.2201 -0.8272 C 0 0 0 0 0 0 8.4993 6.1460 -0.1012 C 0 0 0 0 0 0 9.7282 6.0334 -0.7799 C 0 0 0 0 0 0 9.7813 5.9922 -2.1911 C 0 0 0 0 0 0 8.5671 6.0846 -2.9058 C 0 0 0 0 0 0 7.3350 6.1895 -2.2354 C 0 0 0 0 0 0 11.0782 5.8690 -2.8918 C 0 0 0 0 0 0 12.1233 6.7506 -2.5260 C 0 0 0 0 0 0 13.3773 6.7069 -3.1627 C 0 0 0 0 0 0 13.6050 5.7729 -4.1863 C 0 0 0 0 0 0 12.5762 4.8890 -4.5587 C 0 0 0 0 0 0 11.3148 4.9152 -3.9242 C 0 0 0 0 0 0 10.3047 3.9369 -4.3742 C 0 0 0 0 0 0 8.9638 2.9121 -5.6063 N 0 0 0 0 0 0 8.9964 2.3086 -4.4055 N 0 0 0 0 0 0 9.8615 2.9408 -3.5971 N 0 0 0 0 0 0 6.1813 5.5370 2.8354 C 0 0 0 0 0 0 5.9868 5.1649 3.9901 O 0 0 0 0 0 0 6.0285 8.4780 4.5447 C 0 0 0 0 0 0 7.2961 7.9016 5.2067 C 0 0 0 0 0 0 6.0960 10.0091 4.7539 C 0 0 0 0 0 0 4.7544 7.9788 5.2497 C 0 0 0 0 0 0 3.0712 10.4947 -2.3215 H 0 0 0 0 0 0 4.6034 11.3079 -2.0155 H 0 0 0 0 0 0 4.5756 9.7778 -2.8914 H 0 0 0 0 0 0 3.7279 8.6193 -0.8217 H 0 0 0 0 0 0 3.7594 10.1310 0.0499 H 0 0 0 0 0 0 6.2319 10.2751 -0.2277 H 0 0 0 0 0 0 6.2499 8.7997 -1.1448 H 0 0 0 0 0 0 5.1831 6.6291 -0.8311 H 0 0 0 0 0 0 5.6337 5.3007 0.1773 H 0 0 0 0 0 0 8.4975 6.1614 0.9777 H 0 0 0 0 0 0 10.6426 5.9539 -0.2115 H 0 0 0 0 0 0 8.5780 6.0332 -3.9863 H 0 0 0 0 0 0 6.4277 6.2203 -2.8202 H 0 0 0 0 0 0 11.9526 7.4816 -1.7502 H 0 0 0 0 0 0 14.1585 7.3920 -2.8694 H 0 0 0 0 0 0 14.5602 5.7289 -4.6874 H 0 0 0 0 0 0 12.7353 4.1635 -5.3433 H 0 0 0 0 0 0 6.4822 4.8262 2.0676 H 0 0 0 0 0 0 8.1943 8.2520 4.6971 H 0 0 0 0 0 0 7.3709 8.2057 6.2507 H 0 0 0 0 0 0 7.3243 6.8157 5.1992 H 0 0 0 0 0 0 5.2191 10.5075 4.3387 H 0 0 0 0 0 0 6.1465 10.2716 5.8104 H 0 0 0 0 0 0 6.9730 10.4369 4.2665 H 0 0 0 0 0 0 4.6476 6.8977 5.1914 H 0 0 0 0 0 0 4.7531 8.2450 6.3065 H 0 0 0 0 0 0 3.8638 8.4152 4.7965 H 0 0 0 0 0 0 9.8068 3.9559 -5.6176 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M CHG 1 59 -1 M END > ZINC03806123 > 18.048 > 8.6015e-05 > 1 > ZINC03806123-1330 $$$$ ZINC03806123 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 3.7167 6.5346 -2.8914 C 0 0 0 0 0 0 4.0424 6.6844 -1.4006 C 0 0 0 0 0 0 5.5040 7.1024 -1.1666 C 0 0 0 0 0 0 5.8672 7.2878 0.2802 C 0 0 0 0 0 0 6.3913 8.4083 2.1620 C 0 0 0 0 0 0 6.3489 7.0507 2.4251 C 0 0 0 0 0 0 6.0606 6.3760 1.2540 N 0 0 0 0 0 0 6.0827 4.9118 0.9936 C 0 0 0 0 0 0 7.3718 4.5999 0.2604 C 0 0 0 0 0 0 7.3327 4.1951 -1.0902 C 0 0 0 0 0 0 8.4537 4.4236 -1.9093 C 0 0 0 0 0 0 9.6104 5.0209 -1.3697 C 0 0 0 0 0 0 9.7200 5.1772 0.0245 C 0 0 0 0 0 0 8.6028 4.9651 0.8447 C 0 0 0 0 0 0 10.6103 5.6367 -2.2467 C 0 0 0 0 0 0 11.5353 4.8361 -2.9506 C 0 0 0 0 0 0 12.4873 5.4245 -3.8042 C 0 0 0 0 0 0 12.5151 6.8219 -3.9617 C 0 0 0 0 0 0 11.5899 7.6231 -3.2653 C 0 0 0 0 0 0 10.6298 7.0512 -2.4042 C 0 0 0 0 0 0 9.6797 7.9527 -1.7068 C 0 0 0 0 0 0 8.8948 9.2872 -0.2978 N 0 0 0 0 0 0 8.0986 9.2863 -1.3764 N 0 0 0 0 0 0 8.5552 8.4071 -2.2798 N 0 0 0 0 0 0 6.6544 6.3514 3.7014 C 0 0 0 0 0 0 6.7594 6.8857 4.8000 O 0 0 0 0 0 0 6.7302 9.6607 2.9560 C 0 0 0 0 0 0 8.1721 9.5700 3.4893 C 0 0 0 0 0 0 6.6376 10.9243 2.0674 C 0 0 0 0 0 0 5.7209 9.8586 4.1045 C 0 0 0 0 0 0 2.6751 6.2484 -3.0401 H 0 0 0 0 0 0 3.8826 7.4699 -3.4281 H 0 0 0 0 0 0 4.3410 5.7717 -3.3583 H 0 0 0 0 0 0 3.8193 5.7452 -0.8983 H 0 0 0 0 0 0 3.3779 7.4316 -0.9647 H 0 0 0 0 0 0 5.6817 8.0583 -1.6604 H 0 0 0 0 0 0 6.2158 6.4163 -1.6151 H 0 0 0 0 0 0 5.2154 4.6416 0.3943 H 0 0 0 0 0 0 6.0138 4.3411 1.9170 H 0 0 0 0 0 0 6.4068 3.8862 -1.5533 H 0 0 0 0 0 0 8.3759 4.2817 -2.9777 H 0 0 0 0 0 0 10.6103 5.6277 0.4415 H 0 0 0 0 0 0 8.6758 5.2563 1.8806 H 0 0 0 0 0 0 11.5128 3.7633 -2.8303 H 0 0 0 0 0 0 13.1940 4.8054 -4.3371 H 0 0 0 0 0 0 13.2413 7.2830 -4.6149 H 0 0 0 0 0 0 11.5999 8.6973 -3.3811 H 0 0 0 0 0 0 6.7903 5.2758 3.6106 H 0 0 0 0 0 0 8.8845 9.4334 2.6728 H 0 0 0 0 0 0 8.4578 10.4813 4.0153 H 0 0 0 0 0 0 8.3184 8.7475 4.1855 H 0 0 0 0 0 0 5.6412 11.0586 1.6448 H 0 0 0 0 0 0 6.8627 11.8248 2.6402 H 0 0 0 0 0 0 7.3522 10.9029 1.2443 H 0 0 0 0 0 0 5.7440 9.0643 4.8444 H 0 0 0 0 0 0 5.9228 10.7837 4.6458 H 0 0 0 0 0 0 4.6996 9.9214 3.7277 H 0 0 0 0 0 0 9.9099 8.4332 -0.4764 N 0 5 0 0 0 0 6.1331 8.4795 0.8166 N 0 3 0 0 0 0 6.3740 9.2829 0.2360 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 7 1 0 0 0 4 59 2 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 5 59 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 38 1 0 0 0 8 39 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 24 2 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 59 60 1 0 0 0 M CHG 2 58 -1 59 1 M END > ZINC03806123 > -18.5734 > 7.74348e-05 > 1 > ZINC03806123-1331 $$$$ ZINC03806382 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -7.5588 3.3618 4.0622 C 0 0 0 0 0 0 -7.8285 1.9576 3.5057 C 0 0 0 0 0 0 -6.5409 1.2130 3.1218 C 0 0 0 0 0 0 -6.8113 -0.1484 2.5580 C 0 0 0 0 0 0 -6.9293 -1.2154 3.3525 N 0 0 0 0 0 0 -7.1896 -2.2236 2.4457 C 0 0 0 0 0 0 -7.4075 -3.6082 2.6127 C 0 0 0 0 0 0 -7.6608 -4.3901 1.4646 C 0 0 0 0 0 0 -7.6915 -3.7691 0.1958 C 0 0 0 0 0 0 -7.4949 -2.4495 -0.0170 N 0 0 0 0 0 0 -7.2453 -1.7259 1.1146 C 0 0 0 0 0 0 -7.0028 -0.3630 1.2312 N 0 0 0 0 0 0 -6.9672 0.6006 0.1402 C 0 0 0 0 0 0 -5.5436 0.9414 -0.2620 C 0 0 0 0 0 0 -4.7047 -0.0537 -0.8069 C 0 0 0 0 0 0 -3.3894 0.2653 -1.1986 C 0 0 0 0 0 0 -2.9039 1.5813 -1.0489 C 0 0 0 0 0 0 -3.7398 2.5735 -0.4968 C 0 0 0 0 0 0 -5.0586 2.2588 -0.1178 C 0 0 0 0 0 0 -1.5667 1.8828 -1.3956 N 0 0 0 0 0 0 -0.4833 1.2060 -0.8558 C 0 0 0 0 0 0 0.6758 1.7527 -1.3296 C 0 0 0 0 0 0 0.2847 2.8080 -2.2014 C 0 0 0 0 0 0 -1.0821 2.8765 -2.2517 C 0 0 0 0 0 0 -1.9197 3.7872 -3.0512 C 0 0 0 0 0 0 -3.5079 4.6170 -4.1335 N 0 0 0 0 0 0 -2.4695 5.4689 -4.1698 N 0 0 0 0 0 0 -1.4318 4.9553 -3.4906 N 0 0 0 0 0 0 2.0793 1.3300 -0.9979 C 0 0 0 0 0 0 -7.3636 -4.2275 3.9942 C 0 0 0 0 0 0 -6.9402 3.3193 4.9592 H 0 0 0 0 0 0 -7.0436 3.9842 3.3294 H 0 0 0 0 0 0 -8.4910 3.8626 4.3248 H 0 0 0 0 0 0 -8.4785 2.0354 2.6337 H 0 0 0 0 0 0 -8.3757 1.3703 4.2444 H 0 0 0 0 0 0 -5.9084 1.0958 4.0025 H 0 0 0 0 0 0 -5.9539 1.7966 2.4158 H 0 0 0 0 0 0 -7.8286 -5.4547 1.5432 H 0 0 0 0 0 0 -7.8838 -4.3593 -0.6894 H 0 0 0 0 0 0 -7.5147 1.4968 0.4319 H 0 0 0 0 0 0 -7.4893 0.1860 -0.7234 H 0 0 0 0 0 0 -5.0727 -1.0608 -0.9388 H 0 0 0 0 0 0 -2.7522 -0.4937 -1.6265 H 0 0 0 0 0 0 -3.3730 3.5861 -0.4052 H 0 0 0 0 0 0 -5.6922 3.0425 0.2691 H 0 0 0 0 0 0 -0.6471 0.3955 -0.1617 H 0 0 0 0 0 0 0.9276 3.4671 -2.7661 H 0 0 0 0 0 0 2.3218 0.3983 -1.5086 H 0 0 0 0 0 0 2.7910 2.0931 -1.3136 H 0 0 0 0 0 0 2.1881 1.1801 0.0760 H 0 0 0 0 0 0 -6.3527 -4.1644 4.3976 H 0 0 0 0 0 0 -8.0300 -3.6869 4.6672 H 0 0 0 0 0 0 -7.6663 -5.2741 3.9765 H 0 0 0 0 0 0 -3.1772 3.5222 -3.4314 N 0 5 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 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 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 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 28 2 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 1 54 -1 M END > ZINC03806382 > 16.4321 > 8.8799e-05 > 1 > ZINC03806382-1332 $$$$ ZINC03806382 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -9.1343 3.6795 0.2061 C 0 0 0 0 0 0 -8.7329 2.2997 0.7437 C 0 0 0 0 0 0 -7.2109 2.1536 0.9086 C 0 0 0 0 0 0 -6.8141 0.8278 1.4886 C 0 0 0 0 0 0 -5.8012 -0.6523 2.8723 C 0 0 0 0 0 0 -5.0325 -1.2899 3.8508 C 0 0 0 0 0 0 -4.9989 -2.7045 3.8050 C 0 0 0 0 0 0 -5.7062 -3.3922 2.7990 C 0 0 0 0 0 0 -6.4145 -2.7275 1.8719 N 0 0 0 0 0 0 -6.4816 -1.3665 1.8711 C 0 0 0 0 0 0 -7.0265 -0.4338 0.9892 N 0 0 0 0 0 0 -7.3868 -0.8845 -0.3719 C 0 0 0 0 0 0 -6.1142 -0.6507 -1.1662 C 0 0 0 0 0 0 -5.9187 0.5936 -1.8020 C 0 0 0 0 0 0 -4.6125 1.0993 -1.9459 C 0 0 0 0 0 0 -3.5227 0.3320 -1.4935 C 0 0 0 0 0 0 -3.7089 -1.0045 -1.0966 C 0 0 0 0 0 0 -5.0127 -1.5065 -0.9508 C 0 0 0 0 0 0 -2.2629 0.9184 -1.3015 N 0 0 0 0 0 0 -1.2073 0.8538 -2.1923 C 0 0 0 0 0 0 -0.1183 1.4589 -1.6260 C 0 0 0 0 0 0 -0.5319 1.9070 -0.3362 C 0 0 0 0 0 0 -1.8473 1.5827 -0.1510 C 0 0 0 0 0 0 -2.7360 1.8634 0.9882 C 0 0 0 0 0 0 -4.1186 2.8857 2.1847 N 0 0 0 0 0 0 -3.3425 2.1317 2.9764 N 0 0 0 0 0 0 -2.4486 1.4600 2.2339 N 0 0 0 0 0 0 1.2450 1.6202 -2.2391 C 0 0 0 0 0 0 -4.2476 -0.5104 4.8887 C 0 0 0 0 0 0 -8.8046 4.4761 0.8744 H 0 0 0 0 0 0 -8.6930 3.8650 -0.7740 H 0 0 0 0 0 0 -10.2168 3.7603 0.1031 H 0 0 0 0 0 0 -9.1190 1.5347 0.0732 H 0 0 0 0 0 0 -9.2174 2.1364 1.7070 H 0 0 0 0 0 0 -6.8545 2.9410 1.5738 H 0 0 0 0 0 0 -6.6876 2.3238 -0.0280 H 0 0 0 0 0 0 -4.4087 -3.2563 4.5241 H 0 0 0 0 0 0 -5.6897 -4.4715 2.7273 H 0 0 0 0 0 0 -8.2201 -0.2978 -0.7542 H 0 0 0 0 0 0 -7.6747 -1.9369 -0.3651 H 0 0 0 0 0 0 -6.7546 1.2480 -1.9986 H 0 0 0 0 0 0 -4.4547 2.1210 -2.2604 H 0 0 0 0 0 0 -2.8603 -1.5910 -0.7765 H 0 0 0 0 0 0 -5.1493 -2.4742 -0.4938 H 0 0 0 0 0 0 -1.3316 0.3689 -3.1492 H 0 0 0 0 0 0 0.0593 2.4340 0.3981 H 0 0 0 0 0 0 1.2352 2.4279 -2.9710 H 0 0 0 0 0 0 1.9829 1.8583 -1.4727 H 0 0 0 0 0 0 1.5515 0.7009 -2.7381 H 0 0 0 0 0 0 -3.2356 -0.3211 4.5265 H 0 0 0 0 0 0 -4.7118 0.4551 5.0926 H 0 0 0 0 0 0 -4.1794 -1.0559 5.8295 H 0 0 0 0 0 0 -3.7965 2.6796 0.8984 N 0 5 0 0 0 0 -6.0175 0.6888 2.5840 N 0 3 0 0 0 0 -5.4075 1.4612 2.8790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 11 1 0 0 0 4 54 2 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 54 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 27 2 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 54 55 1 0 0 0 M CHG 2 53 -1 54 1 M END > ZINC03806382 > -34.9445 > 0.000107557 > 1 > ZINC03806382-1333 $$$$ ZINC03806391 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -6.3630 3.9413 2.9558 C 0 0 0 0 0 0 -6.7261 3.1566 1.6901 C 0 0 0 0 0 0 -5.6224 3.2126 0.6539 C 0 0 0 0 0 0 -4.7204 2.1441 0.5019 C 0 0 0 0 0 0 -3.6993 2.2535 -0.4685 C 0 0 0 0 0 0 -3.6304 3.4346 -1.2182 C 0 0 0 0 0 0 -4.5912 4.4470 -1.0114 C 0 0 0 0 0 0 -5.5557 4.3440 -0.0758 N 0 0 0 0 0 0 -4.5902 5.7471 -1.7953 C 0 0 0 0 0 0 -3.8044 6.8477 -1.0738 C 0 0 0 0 0 0 -2.5272 3.5057 -2.2397 C 0 0 0 0 0 0 -1.3868 2.7740 -1.8192 O 0 0 0 0 0 0 -1.4647 1.5365 -1.2459 C 0 0 0 0 0 0 -0.4576 0.8371 -1.1403 O 0 0 0 0 0 0 -2.7381 1.2269 -0.7218 N 0 0 0 0 0 0 -3.0426 -0.1675 -0.3527 C 0 0 0 0 0 0 -2.7040 -1.2031 -1.4158 C 0 0 0 0 0 0 -3.2361 -1.0728 -2.7144 C 0 0 0 0 0 0 -2.9597 -2.0430 -3.6949 C 0 0 0 0 0 0 -2.1613 -3.1702 -3.4005 C 0 0 0 0 0 0 -1.6324 -3.2884 -2.0946 C 0 0 0 0 0 0 -1.8982 -2.3172 -1.1091 C 0 0 0 0 0 0 -1.8596 -4.1910 -4.4290 C 0 0 0 0 0 0 -0.5099 -4.5814 -4.6025 C 0 0 0 0 0 0 -0.1369 -5.5300 -5.5722 C 0 0 0 0 0 0 -1.1188 -6.1062 -6.3940 C 0 0 0 0 0 0 -2.4640 -5.7287 -6.2334 C 0 0 0 0 0 0 -2.8555 -4.7828 -5.2604 C 0 0 0 0 0 0 -4.2948 -4.4674 -5.1650 C 0 0 0 0 0 0 -6.2104 -3.8206 -5.6948 N 0 0 0 0 0 0 -6.2650 -4.3830 -4.4750 N 0 0 0 0 0 0 -5.0480 -4.8214 -4.1164 N 0 0 0 0 0 0 -7.1670 3.8942 3.6896 H 0 0 0 0 0 0 -5.4594 3.5414 3.4161 H 0 0 0 0 0 0 -6.1817 4.9906 2.7206 H 0 0 0 0 0 0 -7.6401 3.5585 1.2512 H 0 0 0 0 0 0 -6.9377 2.1167 1.9404 H 0 0 0 0 0 0 -4.8162 1.2737 1.1324 H 0 0 0 0 0 0 -4.1963 5.5864 -2.7983 H 0 0 0 0 0 0 -5.6232 6.0696 -1.9334 H 0 0 0 0 0 0 -4.2331 7.0443 -0.0904 H 0 0 0 0 0 0 -2.7633 6.5578 -0.9308 H 0 0 0 0 0 0 -3.8226 7.7780 -1.6407 H 0 0 0 0 0 0 -2.8872 3.1040 -3.1875 H 0 0 0 0 0 0 -2.2280 4.5394 -2.4086 H 0 0 0 0 0 0 -2.5186 -0.4021 0.5744 H 0 0 0 0 0 0 -4.1045 -0.3057 -0.1558 H 0 0 0 0 0 0 -3.8788 -0.2424 -2.9649 H 0 0 0 0 0 0 -3.3944 -1.9371 -4.6795 H 0 0 0 0 0 0 -1.0273 -4.1455 -1.8415 H 0 0 0 0 0 0 -1.4878 -2.4386 -0.1183 H 0 0 0 0 0 0 0.2541 -4.1320 -3.9862 H 0 0 0 0 0 0 0.8998 -5.8083 -5.6874 H 0 0 0 0 0 0 -0.8493 -6.8329 -7.1454 H 0 0 0 0 0 0 -3.2320 -6.1627 -6.8571 H 0 0 0 0 0 0 -4.9565 -3.8760 -6.1689 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 M CHG 1 56 -1 M END > ZINC03806391 > -20.3491 > 0.00010779 > 1 > ZINC03806391-1334 $$$$ ZINC03808223 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 -2.4209 -2.4181 -1.1007 C 0 0 0 0 0 0 -2.7182 -1.0639 -0.4463 C 0 0 0 0 0 0 -2.1355 -0.9536 0.9303 C 0 0 0 0 0 0 -2.8304 -1.3500 1.9989 N 0 0 0 0 0 0 -1.9746 -1.0290 3.0315 C 0 0 0 0 0 0 -2.1113 -1.1494 4.4313 C 0 0 0 0 0 0 -1.0455 -0.7214 5.2515 C 0 0 0 0 0 0 0.1178 -0.1909 4.6510 C 0 0 0 0 0 0 0.3028 -0.0720 3.3189 N 0 0 0 0 0 0 -0.7514 -0.4847 2.5496 C 0 0 0 0 0 0 -0.8740 -0.5063 1.1627 N 0 0 0 0 0 0 0.0778 -0.0188 0.1666 C 0 0 2 0 0 0 -0.1471 -0.4580 -0.8041 H 0 0 0 0 0 0 1.5804 -0.2636 0.4899 C 0 0 0 0 0 0 2.2147 1.1090 0.8344 C 0 0 0 0 0 0 1.1612 2.0974 0.4200 C 0 0 0 0 0 0 -0.0194 1.4751 0.0618 C 0 0 0 0 0 0 -1.1302 2.1038 -0.3463 N 0 0 0 0 0 0 -1.0328 3.4521 -0.4599 C 0 0 0 0 0 0 0.1150 4.2040 -0.0946 C 0 0 0 0 0 0 1.2532 3.4950 0.3464 C 0 0 0 0 0 0 0.1315 5.6766 -0.1915 C 0 0 0 0 0 0 0.4286 6.4187 0.9757 C 0 0 0 0 0 0 0.4352 7.8253 0.9657 C 0 0 0 0 0 0 0.1409 8.5134 -0.2227 C 0 0 0 0 0 0 -0.1500 7.7860 -1.3910 C 0 0 0 0 0 0 -0.1530 6.3737 -1.4014 C 0 0 0 0 0 0 -0.4432 5.6977 -2.6837 C 0 0 0 0 0 0 -1.4145 5.1573 -4.4536 N 0 0 0 0 0 0 -0.2235 4.5362 -4.4073 N 0 0 0 0 0 0 0.4279 4.8768 -3.2846 N 0 0 0 0 0 0 1.2708 0.2833 5.5081 C 0 0 0 0 0 0 -3.3840 -1.7150 5.0265 C 0 0 0 0 0 0 -2.8272 -3.2337 -0.5020 H 0 0 0 0 0 0 -2.8661 -2.4738 -2.0938 H 0 0 0 0 0 0 -1.3480 -2.5792 -1.2037 H 0 0 0 0 0 0 -3.7975 -0.9279 -0.3703 H 0 0 0 0 0 0 -2.3705 -0.2419 -1.0722 H 0 0 0 0 0 0 -1.1203 -0.7895 6.3272 H 0 0 0 0 0 0 1.7585 -1.0239 1.2498 H 0 0 0 0 0 0 2.0583 -0.6260 -0.4208 H 0 0 0 0 0 0 2.3960 1.2044 1.9054 H 0 0 0 0 0 0 3.1506 1.2791 0.3014 H 0 0 0 0 0 0 -1.9222 3.9556 -0.8099 H 0 0 0 0 0 0 2.1638 4.0106 0.6122 H 0 0 0 0 0 0 0.6412 5.8982 1.8975 H 0 0 0 0 0 0 0.6589 8.3727 1.8689 H 0 0 0 0 0 0 0.1376 9.5927 -0.2460 H 0 0 0 0 0 0 -0.3735 8.3017 -2.3137 H 0 0 0 0 0 0 1.9636 -0.5376 5.6917 H 0 0 0 0 0 0 1.8160 1.0886 5.0139 H 0 0 0 0 0 0 0.9141 0.6588 6.4670 H 0 0 0 0 0 0 -3.6198 -2.6730 4.5622 H 0 0 0 0 0 0 -3.2942 -1.8652 6.1019 H 0 0 0 0 0 0 -4.2150 -1.0350 4.8378 H 0 0 0 0 0 0 -1.5762 5.9209 -3.3622 N 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 39 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 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC03808223 > 12_R_11_17_14_13 > -12.1505 > 8.59817e-05 > 1 > 12_R_11_17_14_13 > 12_R_11_17_14_13 > ZINC03808223-1335 $$$$ ZINC03808223 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 -1.7353 -2.8764 -1.3053 C 0 0 0 0 0 0 -2.3537 -1.5547 -0.8344 C 0 0 0 0 0 0 -1.9510 -1.2316 0.5694 C 0 0 0 0 0 0 -2.0924 -0.7943 2.7833 C 0 0 0 0 0 0 -2.5013 -0.5758 4.1046 C 0 0 0 0 0 0 -1.5630 0.0407 4.9693 C 0 0 0 0 0 0 -0.2891 0.3954 4.4812 C 0 0 0 0 0 0 0.0589 0.1382 3.2136 N 0 0 0 0 0 0 -0.8062 -0.4333 2.3326 C 0 0 0 0 0 0 -0.7417 -0.7586 0.9812 N 0 0 0 0 0 0 0.3550 -0.2236 0.1555 C 0 0 2 0 0 0 0.2030 -0.5428 -0.8754 H 0 0 0 0 0 0 1.8293 -0.5121 0.5542 C 0 0 0 0 0 0 2.6098 0.8080 0.2840 C 0 0 0 0 0 0 1.5238 1.8489 0.1957 C 0 0 0 0 0 0 0.2750 1.2709 0.1518 C 0 0 0 0 0 0 -0.8921 1.9242 0.1875 N 0 0 0 0 0 0 -0.7991 3.2744 0.1298 C 0 0 0 0 0 0 0.4263 3.9962 0.1080 C 0 0 0 0 0 0 1.6277 3.2488 0.1481 C 0 0 0 0 0 0 0.4430 5.4749 0.0157 C 0 0 0 0 0 0 1.3279 6.1962 0.8536 C 0 0 0 0 0 0 1.3828 7.6017 0.8255 C 0 0 0 0 0 0 0.5442 8.3146 -0.0462 C 0 0 0 0 0 0 -0.3386 7.6130 -0.8861 C 0 0 0 0 0 0 -0.4000 6.2029 -0.8787 C 0 0 0 0 0 0 -1.3573 5.5592 -1.8030 C 0 0 0 0 0 0 -3.1644 4.8919 -2.6127 N 0 0 0 0 0 0 -2.1515 4.3217 -3.2875 N 0 0 0 0 0 0 -0.9769 4.7350 -2.7875 N 0 0 0 0 0 0 0.7477 1.0764 5.3491 C 0 0 0 0 0 0 -3.8938 -0.9485 4.5763 C 0 0 0 0 0 0 -2.0542 -3.7107 -0.6803 H 0 0 0 0 0 0 -2.0313 -3.0962 -2.3315 H 0 0 0 0 0 0 -0.6459 -2.8357 -1.2796 H 0 0 0 0 0 0 -3.4409 -1.6050 -0.9009 H 0 0 0 0 0 0 -2.0518 -0.7355 -1.4903 H 0 0 0 0 0 0 -1.8211 0.2631 5.9964 H 0 0 0 0 0 0 1.9071 -0.7387 1.6155 H 0 0 0 0 0 0 2.2505 -1.3644 0.0209 H 0 0 0 0 0 0 3.3240 1.0383 1.0752 H 0 0 0 0 0 0 3.1414 0.7678 -0.6677 H 0 0 0 0 0 0 -1.7454 3.7926 0.1448 H 0 0 0 0 0 0 2.5916 3.7351 0.1372 H 0 0 0 0 0 0 1.9711 5.6668 1.5395 H 0 0 0 0 0 0 2.0639 8.1320 1.4743 H 0 0 0 0 0 0 0.5728 9.3936 -0.0763 H 0 0 0 0 0 0 -0.9902 8.1481 -1.5620 H 0 0 0 0 0 0 1.3828 0.3351 5.8343 H 0 0 0 0 0 0 1.3838 1.7293 4.7490 H 0 0 0 0 0 0 0.2762 1.6876 6.1188 H 0 0 0 0 0 0 -4.0997 -2.0000 4.3736 H 0 0 0 0 0 0 -4.0099 -0.7847 5.6482 H 0 0 0 0 0 0 -4.6423 -0.3445 4.0615 H 0 0 0 0 0 0 -2.6811 5.6944 -1.6521 N 0 5 0 0 0 0 -2.7568 -1.3152 1.6691 N 0 3 0 0 0 0 -3.7228 -1.6059 1.6183 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 10 1 0 0 0 3 56 2 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 4 56 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 38 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 10 11 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 30 2 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03808223 > 11_R_10_16_13_12 > -34.6319 > 4.7224e-05 > 1 > 11_R_10_16_13_12 > 11_R_10_16_13_12 > ZINC03808223-1336 $$$$ ZINC03808646 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 6.1145 1.2593 2.2701 C 0 0 0 0 0 0 5.3844 1.0883 0.9331 C 0 0 0 0 0 0 3.8613 0.9868 1.1035 C 0 0 0 0 0 0 3.1269 0.8102 -0.2338 C 0 0 0 0 0 0 1.6444 0.6913 -0.0635 C 0 0 0 0 0 0 0.8475 1.7600 -0.0255 N 0 0 0 0 0 0 -0.4201 1.2271 0.1429 C 0 0 0 0 0 0 -0.3474 -0.1322 0.2445 C 0 0 0 0 0 0 0.9986 -0.4887 0.1043 N 0 0 0 0 0 0 1.6004 -1.8230 0.1223 C 0 0 0 0 0 0 1.9242 -2.3222 -1.2772 C 0 0 0 0 0 0 0.9006 -2.4850 -2.2326 C 0 0 0 0 0 0 1.2052 -2.9397 -3.5300 C 0 0 0 0 0 0 2.5323 -3.2504 -3.9010 C 0 0 0 0 0 0 3.5471 -3.1029 -2.9290 C 0 0 0 0 0 0 3.2502 -2.6477 -1.6298 C 0 0 0 0 0 0 2.8704 -3.6866 -5.2739 C 0 0 0 0 0 0 3.9187 -3.0118 -5.9450 C 0 0 0 0 0 0 4.2874 -3.3484 -7.2604 C 0 0 0 0 0 0 3.6036 -4.3742 -7.9324 C 0 0 0 0 0 0 2.5609 -5.0542 -7.2782 C 0 0 0 0 0 0 2.1834 -4.7323 -5.9558 C 0 0 0 0 0 0 1.0897 -5.5186 -5.3538 C 0 0 0 0 0 0 -0.7952 -6.3721 -5.0648 N 0 0 0 0 0 0 0.0622 -6.9039 -4.1762 N 0 0 0 0 0 0 1.2869 -6.3831 -4.3512 N 0 0 0 0 0 0 -1.5001 -1.0045 0.4508 C 0 0 0 0 0 0 -1.4418 -2.2232 0.5808 O 0 0 0 0 0 0 -2.8520 -0.2837 0.5739 C 0 0 0 0 0 0 -2.8893 1.1012 -0.1331 C 0 0 0 0 0 0 -1.6866 2.0184 0.1967 C 0 0 0 0 0 0 5.9272 0.4141 2.9332 H 0 0 0 0 0 0 7.1920 1.3294 2.1186 H 0 0 0 0 0 0 5.7916 2.1659 2.7828 H 0 0 0 0 0 0 5.7572 0.1942 0.4312 H 0 0 0 0 0 0 5.6242 1.9294 0.2811 H 0 0 0 0 0 0 3.4840 1.8826 1.5990 H 0 0 0 0 0 0 3.6227 0.1499 1.7604 H 0 0 0 0 0 0 3.5080 -0.0532 -0.7748 H 0 0 0 0 0 0 3.3224 1.6692 -0.8763 H 0 0 0 0 0 0 2.5066 -1.7867 0.7262 H 0 0 0 0 0 0 0.9516 -2.5394 0.6205 H 0 0 0 0 0 0 -0.1274 -2.2759 -1.9768 H 0 0 0 0 0 0 0.4049 -3.0729 -4.2454 H 0 0 0 0 0 0 4.5653 -3.3555 -3.1833 H 0 0 0 0 0 0 4.0474 -2.5554 -0.9080 H 0 0 0 0 0 0 4.4395 -2.2111 -5.4423 H 0 0 0 0 0 0 5.0876 -2.8164 -7.7524 H 0 0 0 0 0 0 3.8711 -4.6430 -8.9431 H 0 0 0 0 0 0 2.0254 -5.8473 -7.7799 H 0 0 0 0 0 0 -3.6297 -0.9330 0.1714 H 0 0 0 0 0 0 -3.0612 -0.1625 1.6362 H 0 0 0 0 0 0 -2.8928 0.9211 -1.2094 H 0 0 0 0 0 0 -3.8241 1.6157 0.0881 H 0 0 0 0 0 0 -1.6482 2.8576 -0.4987 H 0 0 0 0 0 0 -1.8080 2.4449 1.1927 H 0 0 0 0 0 0 -0.1556 -5.4893 -5.8467 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 57 1 0 0 0 24 25 2 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03808646 > 35.4789 > 6.68742e-05 > 1 > ZINC03808646-1337 $$$$ ZINC03808646 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 3.5509 4.3176 -0.5488 C 0 0 0 0 0 0 3.9001 2.8339 -0.7111 C 0 0 0 0 0 0 2.7448 1.9101 -0.2999 C 0 0 0 0 0 0 3.0971 0.4233 -0.4669 C 0 0 0 0 0 0 1.9838 -0.5000 -0.0637 C 0 0 0 0 0 0 -0.0843 -1.3400 -0.0002 C 0 0 0 0 0 0 0.7399 -2.1325 0.7402 C 0 0 0 0 0 0 2.0340 -1.6793 0.5982 N 0 0 0 0 0 0 3.2929 -2.4387 0.7942 C 0 0 0 0 0 0 3.5608 -3.0256 -0.5819 C 0 0 0 0 0 0 4.3644 -2.3101 -1.4928 C 0 0 0 0 0 0 4.1035 -2.4138 -2.8711 C 0 0 0 0 0 0 3.0794 -3.2624 -3.3357 C 0 0 0 0 0 0 2.4699 -4.1592 -2.4371 C 0 0 0 0 0 0 2.7220 -4.0547 -1.0585 C 0 0 0 0 0 0 2.5819 -3.1535 -4.7101 C 0 0 0 0 0 0 3.0696 -4.0456 -5.6898 C 0 0 0 0 0 0 2.5960 -3.9926 -7.0134 C 0 0 0 0 0 0 1.6223 -3.0426 -7.3662 C 0 0 0 0 0 0 1.1322 -2.1516 -6.3930 C 0 0 0 0 0 0 1.5964 -2.1856 -5.0597 C 0 0 0 0 0 0 1.0271 -1.1908 -4.1147 C 0 0 0 0 0 0 0.7079 0.6911 -3.2396 N 0 0 0 0 0 0 -0.4433 0.0074 -3.2161 N 0 0 0 0 0 0 -0.2562 -1.2222 -3.7201 N 0 0 0 0 0 0 0.2466 -3.3827 1.3736 C 0 0 0 0 0 0 0.9347 -4.1855 1.9968 O 0 0 0 0 0 0 -1.2661 -3.6207 1.2296 C 0 0 0 0 0 0 -1.8633 -3.0435 -0.0837 C 0 0 0 0 0 0 -1.5211 -1.5583 -0.3356 C 0 0 0 0 0 0 3.3125 4.5596 0.4871 H 0 0 0 0 0 0 4.3863 4.9487 -0.8537 H 0 0 0 0 0 0 2.6922 4.5888 -1.1643 H 0 0 0 0 0 0 4.7878 2.6051 -0.1200 H 0 0 0 0 0 0 4.1646 2.6412 -1.7526 H 0 0 0 0 0 0 1.8703 2.1489 -0.9072 H 0 0 0 0 0 0 2.4697 2.1056 0.7371 H 0 0 0 0 0 0 3.9768 0.1820 0.1257 H 0 0 0 0 0 0 3.3205 0.2078 -1.5123 H 0 0 0 0 0 0 4.0899 -1.7755 1.1294 H 0 0 0 0 0 0 3.1677 -3.2156 1.5467 H 0 0 0 0 0 0 5.0385 -1.5396 -1.1507 H 0 0 0 0 0 0 4.5933 -1.7423 -3.5620 H 0 0 0 0 0 0 1.7138 -4.8424 -2.7953 H 0 0 0 0 0 0 2.1330 -4.6442 -0.3734 H 0 0 0 0 0 0 3.8149 -4.7785 -5.4179 H 0 0 0 0 0 0 2.9784 -4.6788 -7.7548 H 0 0 0 0 0 0 1.2517 -2.9908 -8.3794 H 0 0 0 0 0 0 0.3878 -1.4141 -6.6571 H 0 0 0 0 0 0 -1.4537 -4.6934 1.2853 H 0 0 0 0 0 0 -1.7568 -3.1719 2.0931 H 0 0 0 0 0 0 -1.4615 -3.6221 -0.9192 H 0 0 0 0 0 0 -2.9430 -3.1900 -0.1163 H 0 0 0 0 0 0 -1.7258 -1.2975 -1.3736 H 0 0 0 0 0 0 -2.1330 -0.9030 0.2847 H 0 0 0 0 0 0 1.6745 -0.0661 -3.7771 N 0 5 0 0 0 0 0.7264 -0.3613 -0.5010 N 0 3 0 0 0 0 0.5109 0.1912 -1.3431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 8 1 0 0 0 5 57 2 0 0 0 6 30 1 0 0 0 6 7 2 0 0 0 6 57 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 56 1 0 0 0 23 24 2 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 57 58 1 0 0 0 M CHG 2 56 -1 57 1 M END > ZINC03808646 > -10.1153 > 0.000110219 > 1 > ZINC03808646-1338 $$$$ ZINC03811774 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 1.6395 6.1522 1.9720 C 0 0 0 0 0 0 1.6975 5.3053 0.6955 C 0 0 0 0 0 0 1.4091 3.8203 0.9612 C 0 0 0 0 0 0 1.4711 2.9677 -0.3147 C 0 0 0 0 0 0 1.2053 1.5180 -0.0484 C 0 0 0 0 0 0 -0.0231 1.0092 -0.0325 N 0 0 0 0 0 0 0.1566 -0.3410 0.2335 C 0 0 0 0 0 0 1.4955 -0.5974 0.4155 C 0 0 0 0 0 0 2.1730 0.6151 0.2249 N 0 0 0 0 0 0 3.6139 0.8765 0.2606 C 0 0 0 0 0 0 4.2094 1.0311 -1.1319 C 0 0 0 0 0 0 3.8231 0.1774 -2.1865 C 0 0 0 0 0 0 4.3830 0.3318 -3.4680 C 0 0 0 0 0 0 5.3537 1.3246 -3.7266 C 0 0 0 0 0 0 5.7408 2.1678 -2.6603 C 0 0 0 0 0 0 5.1767 2.0267 -1.3771 C 0 0 0 0 0 0 5.9359 1.5045 -5.0761 C 0 0 0 0 0 0 5.9754 2.8136 -5.6144 C 0 0 0 0 0 0 6.4926 3.0668 -6.8980 C 0 0 0 0 0 0 6.9807 2.0025 -7.6727 C 0 0 0 0 0 0 6.9486 0.6966 -7.1520 C 0 0 0 0 0 0 6.4387 0.4269 -5.8629 C 0 0 0 0 0 0 6.4643 -0.9765 -5.4064 C 0 0 0 0 0 0 6.0862 -3.0300 -5.3252 N 0 0 0 0 0 0 6.9853 -2.7170 -4.3760 N 0 0 0 0 0 0 7.2573 -1.4031 -4.4162 N 0 0 0 0 0 0 2.1297 -1.8715 0.7515 C 0 0 0 0 0 0 3.1373 -1.9759 1.4479 O 0 0 0 0 0 0 1.4613 -3.1212 0.1855 C 0 0 0 0 0 0 0.1607 -3.5358 0.9122 C 0 0 0 0 0 0 -0.7951 -2.4019 1.3554 C 0 0 0 0 0 0 -1.0101 -1.2837 0.3182 C 0 0 0 0 0 0 0.6543 6.0984 2.4364 H 0 0 0 0 0 0 2.3741 5.8142 2.7036 H 0 0 0 0 0 0 1.8467 7.2000 1.7533 H 0 0 0 0 0 0 2.6821 5.4108 0.2376 H 0 0 0 0 0 0 0.9789 5.6933 -0.0278 H 0 0 0 0 0 0 0.4220 3.7101 1.4129 H 0 0 0 0 0 0 2.1236 3.4336 1.6886 H 0 0 0 0 0 0 2.4328 3.0846 -0.8122 H 0 0 0 0 0 0 0.7255 3.3191 -1.0286 H 0 0 0 0 0 0 3.7836 1.7825 0.8420 H 0 0 0 0 0 0 4.1520 0.0896 0.7815 H 0 0 0 0 0 0 3.1033 -0.6110 -2.0270 H 0 0 0 0 0 0 4.0823 -0.3426 -4.2583 H 0 0 0 0 0 0 6.4942 2.9226 -2.8272 H 0 0 0 0 0 0 5.5033 2.6789 -0.5813 H 0 0 0 0 0 0 5.5880 3.6370 -5.0340 H 0 0 0 0 0 0 6.5084 4.0736 -7.2877 H 0 0 0 0 0 0 7.3776 2.1786 -8.6611 H 0 0 0 0 0 0 7.3205 -0.1338 -7.7347 H 0 0 0 0 0 0 1.2449 -2.9191 -0.8638 H 0 0 0 0 0 0 2.1788 -3.9420 0.1932 H 0 0 0 0 0 0 -0.3830 -4.2107 0.2504 H 0 0 0 0 0 0 0.4217 -4.1330 1.7867 H 0 0 0 0 0 0 -1.7604 -2.8522 1.5888 H 0 0 0 0 0 0 -0.4486 -1.9595 2.2910 H 0 0 0 0 0 0 -1.9031 -0.7204 0.5916 H 0 0 0 0 0 0 -1.2198 -1.7143 -0.6614 H 0 0 0 0 0 0 5.7454 -1.9301 -6.0137 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03811774 > 39.5448 > 8.83491e-05 > 1 > ZINC03811774-1339 $$$$ ZINC03811774 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.5958 4.7545 -0.3639 C 0 0 0 0 0 0 -0.0854 4.5597 -0.5379 C 0 0 0 0 0 0 0.3715 3.1438 -0.1587 C 0 0 0 0 0 0 1.8856 2.9497 -0.3379 C 0 0 0 0 0 0 2.3557 1.5752 0.0406 C 0 0 0 0 0 0 2.3925 -0.6646 0.0632 C 0 0 0 0 0 0 3.4468 -0.1892 0.7989 C 0 0 0 0 0 0 3.4744 1.1862 0.6886 N 0 0 0 0 0 0 4.6387 2.0853 0.8852 C 0 0 0 0 0 0 5.2562 2.1543 -0.5030 C 0 0 0 0 0 0 4.8666 3.1865 -1.3808 C 0 0 0 0 0 0 4.8231 2.9345 -2.7643 C 0 0 0 0 0 0 5.2130 1.6776 -3.2677 C 0 0 0 0 0 0 5.8455 0.7599 -2.4070 C 0 0 0 0 0 0 5.8879 1.0054 -1.0240 C 0 0 0 0 0 0 4.8934 1.2897 -4.6445 C 0 0 0 0 0 0 5.8517 1.5124 -5.6573 C 0 0 0 0 0 0 5.5966 1.1343 -6.9880 C 0 0 0 0 0 0 4.3736 0.5247 -7.3154 C 0 0 0 0 0 0 3.4148 0.3008 -6.3096 C 0 0 0 0 0 0 3.6492 0.6749 -4.9682 C 0 0 0 0 0 0 2.5626 0.4077 -3.9909 C 0 0 0 0 0 0 0.6785 0.6324 -3.0904 N 0 0 0 0 0 0 1.0027 -0.6676 -3.0854 N 0 0 0 0 0 0 2.2244 -0.8358 -3.6137 N 0 0 0 0 0 0 4.4779 -1.0340 1.4522 C 0 0 0 0 0 0 5.1158 -0.7075 2.4495 O 0 0 0 0 0 0 4.7996 -2.3455 0.7357 C 0 0 0 0 0 0 3.7512 -3.4667 0.9156 C 0 0 0 0 0 0 2.2623 -3.0733 0.7699 C 0 0 0 0 0 0 1.9626 -2.0440 -0.3346 C 0 0 0 0 0 0 -2.1566 4.0605 -0.9914 H 0 0 0 0 0 0 -1.9014 4.5951 0.6705 H 0 0 0 0 0 0 -1.8921 5.7654 -0.6457 H 0 0 0 0 0 0 0.4454 5.2961 0.0668 H 0 0 0 0 0 0 0.1832 4.7614 -1.5765 H 0 0 0 0 0 0 -0.1646 2.4226 -0.7780 H 0 0 0 0 0 0 0.0969 2.9346 0.8758 H 0 0 0 0 0 0 2.4284 3.6768 0.2624 H 0 0 0 0 0 0 2.1566 3.0961 -1.3841 H 0 0 0 0 0 0 4.3111 3.0586 1.2499 H 0 0 0 0 0 0 5.3352 1.6702 1.6126 H 0 0 0 0 0 0 4.4129 4.0911 -1.0051 H 0 0 0 0 0 0 4.3662 3.6553 -3.4274 H 0 0 0 0 0 0 6.1865 -0.1883 -2.7966 H 0 0 0 0 0 0 6.2378 0.2250 -0.3671 H 0 0 0 0 0 0 6.7933 1.9777 -5.4056 H 0 0 0 0 0 0 6.3371 1.3112 -7.7544 H 0 0 0 0 0 0 4.1651 0.2308 -8.3336 H 0 0 0 0 0 0 2.4695 -0.1624 -6.5539 H 0 0 0 0 0 0 4.9123 -2.1158 -0.3248 H 0 0 0 0 0 0 5.7767 -2.6946 1.0710 H 0 0 0 0 0 0 3.9766 -4.2403 0.1800 H 0 0 0 0 0 0 3.8982 -3.9419 1.8868 H 0 0 0 0 0 0 1.6948 -3.9817 0.5598 H 0 0 0 0 0 0 1.8718 -2.7053 1.7205 H 0 0 0 0 0 0 0.8934 -2.0290 -0.5530 H 0 0 0 0 0 0 2.4549 -2.3196 -1.2699 H 0 0 0 0 0 0 1.6817 1.3483 -3.6186 N 0 5 0 0 0 0 1.7848 0.4602 -0.4194 N 0 3 0 0 0 0 1.1882 0.4689 -1.2600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 8 1 0 0 0 5 60 2 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 6 60 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC03811774 > 0.393996 > 0.000141172 > 1 > ZINC03811774-1340 $$$$ ZINC03811776 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 10.2789 5.6419 4.1365 C 0 0 0 0 0 0 8.7481 5.6637 4.0598 C 0 0 0 0 0 0 8.2224 6.7363 3.0942 C 0 0 0 0 0 0 6.6885 6.7573 3.0133 C 0 0 0 0 0 0 6.1759 7.7853 2.0506 C 0 0 0 0 0 0 5.9584 9.0382 2.4226 N 0 0 0 0 0 0 5.5069 9.6561 1.2715 C 0 0 0 0 0 0 5.1416 11.0664 1.3186 C 0 0 0 0 0 0 4.6111 11.8149 0.3414 C 0 0 0 0 0 0 4.2456 11.4063 -1.0012 C 0 0 0 0 0 0 4.4390 10.2389 -1.6486 C 0 0 0 0 0 0 5.0768 8.9867 -1.1951 C 0 0 0 0 0 0 5.2548 8.1154 -2.0415 O 0 0 0 0 0 0 5.4777 8.7836 0.2091 C 0 0 0 0 0 0 5.9345 7.5522 0.7384 N 0 0 0 0 0 0 6.1252 6.2521 0.0797 C 0 0 0 0 0 0 4.9422 5.3166 0.2840 C 0 0 0 0 0 0 3.6705 5.6337 -0.2343 C 0 0 0 0 0 0 2.5888 4.7496 -0.0535 C 0 0 0 0 0 0 2.7463 3.5331 0.6494 C 0 0 0 0 0 0 4.0260 3.2273 1.1631 C 0 0 0 0 0 0 5.1144 4.0986 0.9733 C 0 0 0 0 0 0 1.5910 2.6292 0.8558 C 0 0 0 0 0 0 0.3744 3.1985 1.3045 C 0 0 0 0 0 0 -0.7649 2.4088 1.5446 C 0 0 0 0 0 0 -0.7037 1.0212 1.3406 C 0 0 0 0 0 0 0.4971 0.4402 0.8959 C 0 0 0 0 0 0 1.6476 1.2198 0.6442 C 0 0 0 0 0 0 2.8514 0.5095 0.1693 C 0 0 0 0 0 0 4.4738 -0.8069 0.1245 N 0 0 0 0 0 0 4.3842 -0.1889 -1.0659 N 0 0 0 0 0 0 3.3392 0.6537 -1.0687 N 0 0 0 0 0 0 10.6217 4.8716 4.8278 H 0 0 0 0 0 0 10.7195 5.4308 3.1615 H 0 0 0 0 0 0 10.6712 6.5984 4.4830 H 0 0 0 0 0 0 8.3392 5.8352 5.0565 H 0 0 0 0 0 0 8.3902 4.6816 3.7462 H 0 0 0 0 0 0 8.6365 6.5639 2.1004 H 0 0 0 0 0 0 8.5751 7.7203 3.4067 H 0 0 0 0 0 0 6.2756 6.9840 3.9968 H 0 0 0 0 0 0 6.2984 5.7752 2.7566 H 0 0 0 0 0 0 5.3410 11.5490 2.2648 H 0 0 0 0 0 0 4.4251 12.8496 0.5909 H 0 0 0 0 0 0 3.7406 12.1642 -1.5821 H 0 0 0 0 0 0 4.0797 10.1939 -2.6661 H 0 0 0 0 0 0 7.0245 5.7883 0.4838 H 0 0 0 0 0 0 6.3452 6.3544 -0.9784 H 0 0 0 0 0 0 3.5194 6.5467 -0.7880 H 0 0 0 0 0 0 1.6271 5.0007 -0.4743 H 0 0 0 0 0 0 4.1849 2.2938 1.6856 H 0 0 0 0 0 0 6.0818 3.8073 1.3540 H 0 0 0 0 0 0 0.3200 4.2621 1.4802 H 0 0 0 0 0 0 -1.6795 2.8671 1.8895 H 0 0 0 0 0 0 -1.5674 0.4000 1.5234 H 0 0 0 0 0 0 0.5614 -0.6262 0.7343 H 0 0 0 0 0 0 3.4896 -0.3869 0.9337 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 51 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 29 32 2 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 M CHG 1 56 -1 M END > ZINC03811776 > 35.9476 > 9.12611e-05 > 1 > ZINC03811776-1341 $$$$ ZINC03811776 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 9.7501 3.8229 3.1618 C 0 0 0 0 0 0 8.7611 4.0351 2.0101 C 0 0 0 0 0 0 7.9565 5.3341 2.1590 C 0 0 0 0 0 0 6.9630 5.5404 1.0044 C 0 0 0 0 0 0 6.1660 6.8082 1.1184 C 0 0 0 0 0 0 4.9087 8.3597 2.0695 C 0 0 0 0 0 0 4.1276 8.9688 3.1416 C 0 0 0 0 0 0 3.2275 9.9557 3.0394 C 0 0 0 0 0 0 2.7961 10.6443 1.8375 C 0 0 0 0 0 0 3.2973 10.6170 0.5850 C 0 0 0 0 0 0 4.4330 9.8550 0.0292 C 0 0 0 0 0 0 4.8630 10.2018 -1.0686 O 0 0 0 0 0 0 5.0388 8.6966 0.7504 C 0 0 0 0 0 0 5.7422 7.6585 0.1516 N 0 0 0 0 0 0 5.8034 7.2772 -1.2857 C 0 0 0 0 0 0 4.8004 6.1427 -1.4174 C 0 0 0 0 0 0 5.2535 4.8151 -1.5600 C 0 0 0 0 0 0 4.4597 3.7612 -1.0682 C 0 0 0 0 0 0 3.2162 4.0345 -0.4616 C 0 0 0 0 0 0 2.6766 5.3308 -0.5543 C 0 0 0 0 0 0 3.4586 6.3838 -1.0528 C 0 0 0 0 0 0 2.5401 3.0201 0.3526 C 0 0 0 0 0 0 1.8746 1.9497 -0.2838 C 0 0 0 0 0 0 1.2224 0.9567 0.4700 C 0 0 0 0 0 0 1.2353 1.0271 1.8737 C 0 0 0 0 0 0 1.9022 2.0893 2.5130 C 0 0 0 0 0 0 2.5621 3.0956 1.7750 C 0 0 0 0 0 0 3.2464 4.1674 2.5411 C 0 0 0 0 0 0 3.4588 5.7883 3.8543 N 0 0 0 0 0 0 4.5623 5.0305 3.9295 N 0 0 0 0 0 0 4.4712 4.0098 3.0658 N 0 0 0 0 0 0 10.3012 2.8907 3.0338 H 0 0 0 0 0 0 10.4765 4.6339 3.2179 H 0 0 0 0 0 0 9.2308 3.7690 4.1196 H 0 0 0 0 0 0 8.0740 3.1877 1.9696 H 0 0 0 0 0 0 9.3034 4.0390 1.0639 H 0 0 0 0 0 0 8.6374 6.1842 2.2130 H 0 0 0 0 0 0 7.4153 5.3034 3.1062 H 0 0 0 0 0 0 6.2431 4.7217 0.9818 H 0 0 0 0 0 0 7.4958 5.5539 0.0559 H 0 0 0 0 0 0 4.3010 8.5548 4.1267 H 0 0 0 0 0 0 2.7484 10.2506 3.9642 H 0 0 0 0 0 0 1.9395 11.2911 1.9710 H 0 0 0 0 0 0 2.8090 11.2484 -0.1429 H 0 0 0 0 0 0 6.8174 6.9700 -1.5423 H 0 0 0 0 0 0 5.5347 8.0975 -1.9454 H 0 0 0 0 0 0 6.2688 4.6062 -1.8630 H 0 0 0 0 0 0 4.8642 2.7601 -1.0269 H 0 0 0 0 0 0 1.7135 5.5398 -0.1102 H 0 0 0 0 0 0 3.0822 7.3903 -0.9646 H 0 0 0 0 0 0 1.8643 1.8950 -1.3623 H 0 0 0 0 0 0 0.7144 0.1435 -0.0275 H 0 0 0 0 0 0 0.7393 0.2703 2.4633 H 0 0 0 0 0 0 1.9221 2.1501 3.5917 H 0 0 0 0 0 0 2.6156 5.2804 2.9441 N 0 5 0 0 0 0 5.5653 7.1836 2.2465 N 0 3 0 0 0 0 5.3644 6.5188 3.0052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 14 1 0 0 0 5 56 2 0 0 0 6 13 2 0 0 0 6 7 1 0 0 0 6 56 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 56 57 1 0 0 0 M CHG 2 55 -1 56 1 M END > ZINC03811776 > -5.62193 > 7.56564e-05 > 1 > ZINC03811776-1342 $$$$ ZINC03811778 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 8.4758 7.3198 4.0459 C 0 0 0 0 0 0 7.7704 6.2571 3.1868 C 0 0 0 0 0 0 8.0288 4.8478 3.7427 C 0 0 0 0 0 0 6.2557 6.5253 3.0461 C 0 0 0 0 0 0 5.9197 7.6952 2.1675 C 0 0 0 0 0 0 5.7528 8.9227 2.6516 N 0 0 0 0 0 0 5.4752 9.7079 1.5445 C 0 0 0 0 0 0 5.5052 8.9313 0.4090 C 0 0 0 0 0 0 5.7942 7.6199 0.8221 N 0 0 0 0 0 0 5.9604 6.4144 0.0043 C 0 0 0 0 0 0 4.7688 5.4742 0.0951 C 0 0 0 0 0 0 3.4853 5.8944 -0.3068 C 0 0 0 0 0 0 2.3944 5.0059 -0.2368 C 0 0 0 0 0 0 2.5543 3.6842 0.2402 C 0 0 0 0 0 0 3.8462 3.2786 0.6427 C 0 0 0 0 0 0 4.9439 4.1545 0.5593 C 0 0 0 0 0 0 1.3896 2.7732 0.3358 C 0 0 0 0 0 0 0.1978 3.2780 0.9109 C 0 0 0 0 0 0 -0.9483 2.4754 1.0576 C 0 0 0 0 0 0 -0.9194 1.1387 0.6299 C 0 0 0 0 0 0 0.2562 0.6214 0.0578 C 0 0 0 0 0 0 1.4132 1.4157 -0.1022 C 0 0 0 0 0 0 2.5880 0.7732 -0.7241 C 0 0 0 0 0 0 4.1826 -0.5423 -1.0313 N 0 0 0 0 0 0 4.0689 0.2590 -2.1047 N 0 0 0 0 0 0 3.0407 1.1061 -1.9389 N 0 0 0 0 0 0 5.2651 9.3511 -0.9743 C 0 0 0 0 0 0 4.9338 8.5933 -1.8819 O 0 0 0 0 0 0 5.5160 10.8243 -1.2937 C 0 0 0 0 0 0 4.4565 11.8009 -0.7351 C 0 0 0 0 0 0 4.0231 11.5989 0.7350 C 0 0 0 0 0 0 5.1505 11.1665 1.6891 C 0 0 0 0 0 0 8.3528 8.3165 3.6205 H 0 0 0 0 0 0 8.0727 7.3430 5.0588 H 0 0 0 0 0 0 9.5462 7.1254 4.1160 H 0 0 0 0 0 0 8.2135 6.2877 2.1911 H 0 0 0 0 0 0 7.5835 4.0835 3.1039 H 0 0 0 0 0 0 9.0966 4.6362 3.8054 H 0 0 0 0 0 0 7.6063 4.7303 4.7412 H 0 0 0 0 0 0 5.8170 6.6977 4.0294 H 0 0 0 0 0 0 5.7456 5.6439 2.6640 H 0 0 0 0 0 0 6.8609 5.8964 0.3321 H 0 0 0 0 0 0 6.1464 6.6662 -1.0372 H 0 0 0 0 0 0 3.3340 6.8940 -0.6851 H 0 0 0 0 0 0 1.4229 5.3393 -0.5684 H 0 0 0 0 0 0 4.0066 2.2683 0.9937 H 0 0 0 0 0 0 5.9193 3.7927 0.8483 H 0 0 0 0 0 0 0.1682 4.2995 1.2583 H 0 0 0 0 0 0 -1.8432 2.8842 1.5020 H 0 0 0 0 0 0 -1.7887 0.5079 0.7381 H 0 0 0 0 0 0 0.2956 -0.4055 -0.2759 H 0 0 0 0 0 0 6.4967 11.0789 -0.8924 H 0 0 0 0 0 0 5.5915 10.9382 -2.3752 H 0 0 0 0 0 0 4.8550 12.8101 -0.8421 H 0 0 0 0 0 0 3.5703 11.7689 -1.3704 H 0 0 0 0 0 0 3.5960 12.5364 1.0926 H 0 0 0 0 0 0 3.2115 10.8710 0.7922 H 0 0 0 0 0 0 4.8332 11.3608 2.7145 H 0 0 0 0 0 0 6.0404 11.7765 1.5329 H 0 0 0 0 0 0 3.2317 -0.2428 -0.1336 N 0 5 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 23 26 2 0 0 0 23 60 1 0 0 0 24 25 2 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M CHG 1 60 -1 M END > ZINC03811778 > 44.2226 > 7.97902e-05 > 1 > ZINC03811778-1343 $$$$ ZINC03811778 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 9.0225 5.9414 2.7152 C 0 0 0 0 0 0 8.4609 5.1975 1.4912 C 0 0 0 0 0 0 9.0762 3.7945 1.3776 C 0 0 0 0 0 0 6.9200 5.1182 1.5107 C 0 0 0 0 0 0 6.2325 6.4534 1.4466 C 0 0 0 0 0 0 5.0190 8.1841 2.1799 C 0 0 0 0 0 0 5.4781 8.4631 0.9182 C 0 0 0 0 0 0 6.1339 7.3449 0.4368 N 0 0 0 0 0 0 6.4143 6.9832 -0.9770 C 0 0 0 0 0 0 5.2028 6.1652 -1.4000 C 0 0 0 0 0 0 5.2893 4.7593 -1.4455 C 0 0 0 0 0 0 4.1455 3.9905 -1.1605 C 0 0 0 0 0 0 2.9179 4.6250 -0.8833 C 0 0 0 0 0 0 2.7928 6.0077 -1.1145 C 0 0 0 0 0 0 3.9321 6.7776 -1.3999 C 0 0 0 0 0 0 1.8107 3.8835 -0.2741 C 0 0 0 0 0 0 0.9367 3.1457 -1.1017 C 0 0 0 0 0 0 -0.1458 2.4339 -0.5534 C 0 0 0 0 0 0 -0.3615 2.4565 0.8352 C 0 0 0 0 0 0 0.5094 3.1880 1.6647 C 0 0 0 0 0 0 1.6030 3.9071 1.1351 C 0 0 0 0 0 0 2.4723 4.6315 2.0973 C 0 0 0 0 0 0 2.9436 5.8647 3.7291 N 0 0 0 0 0 0 3.8427 4.8730 3.6695 N 0 0 0 0 0 0 3.5966 4.1003 2.6016 N 0 0 0 0 0 0 5.1923 9.7115 0.1539 C 0 0 0 0 0 0 5.8663 10.0979 -0.7969 O 0 0 0 0 0 0 3.9613 10.5336 0.5648 C 0 0 0 0 0 0 2.7551 9.6879 1.0306 C 0 0 0 0 0 0 2.7647 9.2972 2.5246 C 0 0 0 0 0 0 4.1369 8.9349 3.1274 C 0 0 0 0 0 0 8.6593 6.9683 2.7635 H 0 0 0 0 0 0 8.7419 5.4443 3.6448 H 0 0 0 0 0 0 10.1117 5.9865 2.6815 H 0 0 0 0 0 0 8.7654 5.7512 0.6032 H 0 0 0 0 0 0 8.7248 3.2799 0.4824 H 0 0 0 0 0 0 10.1642 3.8414 1.3207 H 0 0 0 0 0 0 8.8151 3.1752 2.2370 H 0 0 0 0 0 0 6.5808 4.6294 2.4258 H 0 0 0 0 0 0 6.5422 4.5009 0.7060 H 0 0 0 0 0 0 7.3349 6.4040 -1.0368 H 0 0 0 0 0 0 6.5338 7.8686 -1.5984 H 0 0 0 0 0 0 6.2487 4.2661 -1.4974 H 0 0 0 0 0 0 4.2376 2.9229 -1.0214 H 0 0 0 0 0 0 1.8425 6.4931 -0.9459 H 0 0 0 0 0 0 3.8402 7.8506 -1.4309 H 0 0 0 0 0 0 1.1006 3.1307 -2.1692 H 0 0 0 0 0 0 -0.8083 1.8730 -1.1963 H 0 0 0 0 0 0 -1.1884 1.9133 1.2684 H 0 0 0 0 0 0 0.3550 3.2059 2.7341 H 0 0 0 0 0 0 4.2452 11.2672 1.3187 H 0 0 0 0 0 0 3.6649 11.1046 -0.3159 H 0 0 0 0 0 0 1.8330 10.2306 0.8191 H 0 0 0 0 0 0 2.6849 8.7800 0.4284 H 0 0 0 0 0 0 2.3100 10.0840 3.1273 H 0 0 0 0 0 0 2.0994 8.4385 2.6389 H 0 0 0 0 0 0 3.9948 8.3591 4.0438 H 0 0 0 0 0 0 4.6599 9.8438 3.4247 H 0 0 0 0 0 0 2.0719 5.7528 2.7166 N 0 5 0 0 0 0 5.4760 6.9230 2.4392 N 0 3 0 0 0 0 5.0518 6.2882 3.1284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 8 1 0 0 0 5 60 2 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 6 60 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 22 25 2 0 0 0 22 59 1 0 0 0 23 24 2 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 60 61 1 0 0 0 M CHG 2 59 -1 60 1 M END > ZINC03811778 > 5.82986 > 7.56362e-05 > 1 > ZINC03811778-1344 $$$$ ZINC03812176 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.1479 9.1430 -2.5139 C 0 0 0 0 0 0 3.8612 9.4089 -1.1815 C 0 0 0 0 0 0 4.3556 8.1136 -0.5072 C 0 0 0 0 0 0 5.1233 8.3494 0.8093 C 0 0 0 0 0 0 4.9653 9.4385 1.3674 O 0 0 0 0 0 0 5.9773 7.3972 1.2857 N 0 0 0 0 0 0 6.1484 6.0595 0.6811 C 0 0 0 0 0 0 4.8795 5.2739 0.3811 C 0 0 0 0 0 0 4.6951 4.6691 -0.8789 C 0 0 0 0 0 0 3.5242 3.9332 -1.1447 C 0 0 0 0 0 0 2.5227 3.7768 -0.1609 C 0 0 0 0 0 0 2.7236 4.3809 1.0998 C 0 0 0 0 0 0 3.8908 5.1178 1.3738 C 0 0 0 0 0 0 1.2920 3.0141 -0.4599 C 0 0 0 0 0 0 0.5597 3.3563 -1.6215 C 0 0 0 0 0 0 -0.6338 2.6917 -1.9588 C 0 0 0 0 0 0 -1.1169 1.6669 -1.1290 C 0 0 0 0 0 0 -0.3973 1.3146 0.0271 C 0 0 0 0 0 0 0.8057 1.9672 0.3750 C 0 0 0 0 0 0 1.4998 1.5144 1.5963 C 0 0 0 0 0 0 1.8704 1.0721 3.6042 N 0 0 0 0 0 0 2.9049 0.6334 2.8661 N 0 0 0 0 0 0 2.6853 0.8930 1.5677 N 0 0 0 0 0 0 6.7969 7.6563 2.4269 C 0 0 0 0 0 0 8.1944 7.4667 2.3528 C 0 0 0 0 0 0 8.9698 7.6900 3.5047 C 0 0 0 0 0 0 8.4446 8.0697 4.6850 N 0 0 0 0 0 0 7.1091 8.2349 4.7620 C 0 0 0 0 0 0 6.2483 8.0357 3.6701 C 0 0 0 0 0 0 6.5605 8.6410 6.1112 C 0 0 0 0 0 0 10.4693 7.4969 3.4780 C 0 0 0 0 0 0 3.8117 8.6553 -3.2282 H 0 0 0 0 0 0 2.2785 8.4998 -2.3719 H 0 0 0 0 0 0 2.8018 10.0744 -2.9625 H 0 0 0 0 0 0 3.1791 9.9333 -0.5101 H 0 0 0 0 0 0 4.7036 10.0819 -1.3476 H 0 0 0 0 0 0 4.9945 7.5808 -1.2101 H 0 0 0 0 0 0 3.4976 7.4751 -0.2955 H 0 0 0 0 0 0 6.7407 5.4223 1.3403 H 0 0 0 0 0 0 6.7375 6.1707 -0.2295 H 0 0 0 0 0 0 5.4493 4.7567 -1.6461 H 0 0 0 0 0 0 3.3986 3.4626 -2.1082 H 0 0 0 0 0 0 1.9845 4.2491 1.8786 H 0 0 0 0 0 0 4.0240 5.5436 2.3577 H 0 0 0 0 0 0 0.9166 4.1530 -2.2563 H 0 0 0 0 0 0 -1.1784 2.9725 -2.8477 H 0 0 0 0 0 0 -2.0330 1.1496 -1.3713 H 0 0 0 0 0 0 -0.7537 0.5270 0.6752 H 0 0 0 0 0 0 8.6630 7.1590 1.4307 H 0 0 0 0 0 0 5.1821 8.1744 3.7786 H 0 0 0 0 0 0 6.1298 7.7750 6.6134 H 0 0 0 0 0 0 7.3448 9.0532 6.7464 H 0 0 0 0 0 0 5.7837 9.3965 5.9946 H 0 0 0 0 0 0 10.7127 6.4525 3.6715 H 0 0 0 0 0 0 10.8779 7.7761 2.5072 H 0 0 0 0 0 0 10.9530 8.1095 4.2394 H 0 0 0 0 0 0 0.9447 1.6306 2.8097 N 0 5 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 23 2 0 0 0 20 57 1 0 0 0 21 22 2 0 0 0 21 57 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M CHG 1 57 -1 M END > ZINC03812176 > 7.4838 > 0.000102642 > 1 > ZINC03812176-1345 $$$$ ZINC03816336 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.5003 3.1548 1.5694 C 0 0 0 0 0 0 -2.4636 3.9624 1.0338 O 0 0 0 0 0 0 -1.3661 3.3408 0.4739 C 0 0 0 0 0 0 -1.2264 1.9338 0.3779 C 0 0 0 0 0 0 -0.0796 1.3631 -0.2081 C 0 0 0 0 0 0 0.9474 2.1966 -0.7015 C 0 0 0 0 0 0 0.8116 3.5952 -0.6100 C 0 0 0 0 0 0 -0.3404 4.1771 -0.0242 C 0 0 0 0 0 0 -0.5309 5.5387 0.0942 O 0 0 0 0 0 0 0.4911 6.4099 -0.3642 C 0 0 0 0 0 0 2.1995 1.6060 -1.3391 C 0 0 0 0 0 0 2.3401 0.1559 -1.2018 N 0 0 0 0 0 0 1.0810 -0.5697 -1.3639 C 0 0 0 0 0 0 0.0537 -0.1470 -0.3042 C 0 0 0 0 0 0 3.5445 -0.4439 -0.8446 C 0 0 0 0 0 0 3.5530 -1.5464 -0.0539 C 0 0 0 0 0 0 4.8097 -2.2086 0.3530 C 0 0 0 0 0 0 4.8147 -3.2104 1.0712 O 0 0 0 0 0 0 6.0549 -1.5824 -0.1657 C 0 0 0 0 0 0 7.3209 -2.1165 0.1452 C 0 0 0 0 0 0 8.5030 -1.5260 -0.3517 C 0 0 0 0 0 0 8.4157 -0.3707 -1.1724 C 0 0 0 0 0 0 7.1371 0.1615 -1.4839 C 0 0 0 0 0 0 5.9635 -0.4375 -0.9860 C 0 0 0 0 0 0 4.7537 0.0796 -1.2899 N 0 0 0 0 0 0 4.7368 0.8595 -1.9302 H 0 0 0 0 0 0 9.5931 0.1987 -1.6163 O 0 0 0 0 0 0 9.5298 1.3229 -2.4807 C 0 0 0 0 0 0 9.7859 -2.1340 -0.0024 C 0 0 0 0 0 0 10.2170 -2.7831 1.1282 C 0 0 0 0 0 0 11.5293 -3.1901 0.9289 N 0 0 0 0 0 0 11.8215 -2.7773 -0.3017 C 0 0 0 0 0 0 10.7990 -2.1385 -0.9265 O 0 0 0 0 0 0 -3.1347 2.5211 2.3784 H 0 0 0 0 0 0 -4.2786 3.7973 1.9809 H 0 0 0 0 0 0 -3.9595 2.5334 0.7995 H 0 0 0 0 0 0 -1.9914 1.2706 0.7498 H 0 0 0 0 0 0 1.6099 4.2080 -0.9971 H 0 0 0 0 0 0 0.1897 7.4416 -0.1835 H 0 0 0 0 0 0 1.4274 6.2421 0.1697 H 0 0 0 0 0 0 0.6582 6.2988 -1.4362 H 0 0 0 0 0 0 3.0632 2.0984 -0.8902 H 0 0 0 0 0 0 2.2051 1.8601 -2.3995 H 0 0 0 0 0 0 1.2287 -1.6495 -1.3526 H 0 0 0 0 0 0 0.6887 -0.3353 -2.3545 H 0 0 0 0 0 0 0.3588 -0.5223 0.6732 H 0 0 0 0 0 0 -0.9159 -0.5929 -0.5280 H 0 0 0 0 0 0 2.6423 -1.9784 0.3303 H 0 0 0 0 0 0 7.3811 -2.9988 0.7667 H 0 0 0 0 0 0 7.0380 1.0388 -2.1023 H 0 0 0 0 0 0 8.9933 1.0895 -3.4013 H 0 0 0 0 0 0 9.0598 2.1766 -1.9909 H 0 0 0 0 0 0 10.5418 1.6191 -2.7566 H 0 0 0 0 0 0 9.6937 -2.9831 2.0522 H 0 0 0 0 0 0 12.7731 -2.9300 -0.7895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 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 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 25 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 M END > ZINC03816336 > 39.9617 > 5.99197e-05 > 1 > ZINC03816336-1346 $$$$ ZINC03820060 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.6452 -1.4347 14.5813 C 0 0 0 0 0 0 0.6873 -2.1692 13.2317 C 0 0 0 0 0 0 0.9524 -1.2287 12.0519 C 0 0 0 0 0 0 1.6411 -0.2232 12.2152 O 0 0 0 0 0 0 0.4509 -1.6160 10.8676 N 0 0 0 0 0 0 0.4573 -0.8839 9.6607 C 0 0 0 0 0 0 0.8906 -1.5702 8.5025 C 0 0 0 0 0 0 0.8823 -0.9051 7.2978 C 0 0 0 0 0 0 0.4320 0.3839 7.2660 N 0 0 0 0 0 0 0.3048 1.3315 6.2595 C 0 0 0 0 0 0 -0.2550 2.4487 6.8402 C 0 0 0 0 0 0 -0.4177 2.2416 8.2102 N 0 0 0 0 0 0 -0.0151 1.0011 8.4510 C 0 0 0 0 0 0 -0.0105 0.3572 9.6281 N 0 0 0 0 0 0 -0.6676 3.7318 6.2447 C 0 0 0 0 0 0 -0.9590 4.8437 7.0607 C 0 0 0 0 0 0 -1.3526 6.0494 6.4602 C 0 0 0 0 0 0 -1.4400 6.1064 5.0592 C 0 0 0 0 0 0 -1.1301 4.9504 4.3233 C 0 0 0 0 0 0 -0.7522 3.7953 4.8990 N 0 0 0 0 0 0 -1.2125 4.9461 2.8131 C 0 0 0 0 0 0 0.7160 1.0615 4.8880 C 0 0 0 0 0 0 1.5541 1.9149 4.1609 C 0 0 0 0 0 0 1.8868 1.5203 2.8608 C 0 0 0 0 0 0 1.4650 0.3573 2.3440 N 0 0 0 0 0 0 0.7061 -0.3864 3.1348 C 0 0 0 0 0 0 0.3304 -0.1188 4.3773 N 0 0 0 0 0 0 0.1733 -1.9693 2.5148 S 0 0 0 0 0 0 0.6853 -1.8863 0.7751 C 0 0 0 0 0 0 1.6051 -0.9676 14.8070 H 0 0 0 0 0 0 -0.1113 -0.6488 14.5794 H 0 0 0 0 0 0 0.4120 -2.1216 15.3945 H 0 0 0 0 0 0 -0.2592 -2.6884 13.0786 H 0 0 0 0 0 0 1.4695 -2.9285 13.2506 H 0 0 0 0 0 0 0.0231 -2.5249 10.8338 H 0 0 0 0 0 0 1.2512 -2.5936 8.5496 H 0 0 0 0 0 0 1.2100 -1.3497 6.3645 H 0 0 0 0 0 0 -0.8850 4.7648 8.1360 H 0 0 0 0 0 0 -1.5846 6.9145 7.0638 H 0 0 0 0 0 0 -1.7430 7.0178 4.5650 H 0 0 0 0 0 0 -0.7731 5.8553 2.4036 H 0 0 0 0 0 0 -0.6803 4.0918 2.3931 H 0 0 0 0 0 0 -2.2537 4.8896 2.4963 H 0 0 0 0 0 0 1.8896 2.8595 4.5631 H 0 0 0 0 0 0 2.5070 2.1411 2.2313 H 0 0 0 0 0 0 1.7684 -1.7870 0.7008 H 0 0 0 0 0 0 0.2232 -1.0293 0.2849 H 0 0 0 0 0 0 0.3835 -2.7916 0.2501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 14 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 13 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 15 1 0 0 0 12 13 2 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 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 21 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 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 M END > ZINC03820060 > -196.181 > 0.000102094 > 1 > ZINC03820060-1347 $$$$ ZINC03820060 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3912 -1.4205 14.4875 C 0 0 0 0 0 0 0.9513 -2.0412 13.1981 C 0 0 0 0 0 0 0.9694 -1.0522 12.0292 C 0 0 0 0 0 0 1.2227 0.1327 12.2345 O 0 0 0 0 0 0 0.7435 -1.5676 10.8075 N 0 0 0 0 0 0 0.6435 -0.8655 9.5808 C 0 0 0 0 0 0 1.0683 -1.5386 8.4096 C 0 0 0 0 0 0 0.9818 -0.8748 7.2036 C 0 0 0 0 0 0 0.4740 0.4094 7.2193 N 0 0 0 0 0 0 0.2999 1.2820 6.1533 C 0 0 0 0 0 0 -0.2470 2.4113 6.7538 C 0 0 0 0 0 0 0.0781 0.9680 8.3452 C 0 0 0 0 0 0 0.1267 0.3619 9.5276 N 0 0 0 0 0 0 -0.7327 3.6856 6.2270 C 0 0 0 0 0 0 -1.8134 4.3523 6.8389 C 0 0 0 0 0 0 -2.2304 5.5846 6.3049 C 0 0 0 0 0 0 -1.5478 6.1000 5.1915 C 0 0 0 0 0 0 -0.4807 5.3627 4.6525 C 0 0 0 0 0 0 -0.0790 4.1827 5.1655 N 0 0 0 0 0 0 0.2898 5.8685 3.4526 C 0 0 0 0 0 0 0.5956 0.9408 4.7653 C 0 0 0 0 0 0 1.3486 1.7380 3.8995 C 0 0 0 0 0 0 1.5460 1.2544 2.5991 C 0 0 0 0 0 0 1.0714 0.0600 2.2199 N 0 0 0 0 0 0 0.3958 -0.6228 3.1264 C 0 0 0 0 0 0 0.1587 -0.2675 4.3848 N 0 0 0 0 0 0 -0.1734 -2.2508 2.6976 S 0 0 0 0 0 0 0.1187 -2.2931 0.9051 C 0 0 0 0 0 0 1.0074 -0.5862 14.8268 H 0 0 0 0 0 0 -0.6225 -1.0454 14.3421 H 0 0 0 0 0 0 0.3617 -2.1540 15.2934 H 0 0 0 0 0 0 0.3581 -2.9184 12.9377 H 0 0 0 0 0 0 1.9704 -2.3877 13.3737 H 0 0 0 0 0 0 0.6596 -2.5704 10.7723 H 0 0 0 0 0 0 1.4762 -2.5473 8.4439 H 0 0 0 0 0 0 1.2886 -1.2952 6.2499 H 0 0 0 0 0 0 -2.3463 3.9382 7.6810 H 0 0 0 0 0 0 -3.0607 6.1241 6.7381 H 0 0 0 0 0 0 -1.8451 7.0455 4.7584 H 0 0 0 0 0 0 1.1591 6.4401 3.7776 H 0 0 0 0 0 0 0.6338 5.0396 2.8334 H 0 0 0 0 0 0 -0.3338 6.5141 2.8337 H 0 0 0 0 0 0 1.7422 2.7028 4.1882 H 0 0 0 0 0 0 2.1008 1.8221 1.8666 H 0 0 0 0 0 0 1.1822 -2.1924 0.6872 H 0 0 0 0 0 0 -0.4141 -1.4790 0.4131 H 0 0 0 0 0 0 -0.2306 -3.2369 0.4878 H 0 0 0 0 0 0 -0.3718 2.1874 8.1272 N 0 3 0 0 0 0 -0.7182 2.8415 8.8161 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 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 13 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 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 14 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 48 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 48 49 1 0 0 0 M CHG 1 48 1 M END > ZINC03820060 > -205.519 > 9.05113e-05 > 1 > ZINC03820060-1348 $$$$ ZINC03820834 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.4766 -0.8190 0.2946 C 0 0 0 0 0 0 0.9373 0.1154 -0.8363 C 0 0 0 0 0 0 0.3753 1.4687 -0.6960 N 0 0 0 0 0 0 1.2228 2.3825 0.0884 C 0 0 0 0 0 0 2.3103 3.0468 -0.7734 C 0 0 0 0 0 0 -0.8536 1.7615 -1.2073 C 0 0 0 0 0 0 -1.5585 0.8961 -1.7350 O 0 0 0 0 0 0 -1.3883 3.1606 -1.0507 C 0 0 0 0 0 0 -2.6892 3.4755 -0.7299 C 0 0 0 0 0 0 -2.7587 4.8645 -0.7469 N 0 0 0 0 0 0 -1.5601 5.3459 -1.1259 C 0 0 0 0 0 0 -0.7012 4.3519 -1.3151 N 0 0 0 0 0 0 -1.1995 6.7453 -1.3180 C 0 0 0 0 0 0 -1.8529 7.5256 -2.2921 C 0 0 0 0 0 0 -1.5175 8.8844 -2.4552 C 0 0 0 0 0 0 -0.5173 9.4774 -1.6436 C 0 0 0 0 0 0 0.1363 8.6834 -0.6795 C 0 0 0 0 0 0 -0.1969 7.3245 -0.5187 C 0 0 0 0 0 0 -0.1299 10.7963 -1.7306 O 0 0 0 0 0 0 -0.7042 11.5969 -2.7530 C 0 0 0 0 0 0 -3.8335 5.7324 -0.4742 C 0 0 0 0 0 0 -3.7653 6.6529 0.5897 C 0 0 0 0 0 0 -4.8476 7.5160 0.8507 C 0 0 0 0 0 0 -6.0173 7.4544 0.0518 C 0 0 0 0 0 0 -6.0790 6.5182 -1.0006 C 0 0 0 0 0 0 -4.9957 5.6570 -1.2615 C 0 0 0 0 0 0 -7.1199 8.2575 0.2289 O 0 0 0 0 0 0 -7.1316 9.1625 1.3262 C 0 0 0 0 0 0 -8.4901 9.8754 1.3609 C 0 0 0 0 0 0 -9.4347 9.0831 2.0540 O 0 0 0 0 0 0 0.9130 -1.8111 0.1778 H 0 0 0 0 0 0 0.7717 -0.4401 1.2732 H 0 0 0 0 0 0 -0.6079 -0.9355 0.2928 H 0 0 0 0 0 0 0.6645 -0.3114 -1.8036 H 0 0 0 0 0 0 2.0265 0.1624 -0.8445 H 0 0 0 0 0 0 0.6292 3.1422 0.5977 H 0 0 0 0 0 0 1.7002 1.8253 0.8950 H 0 0 0 0 0 0 2.9127 3.7297 -0.1745 H 0 0 0 0 0 0 2.9832 2.3114 -1.2136 H 0 0 0 0 0 0 1.8750 3.6260 -1.5882 H 0 0 0 0 0 0 -3.5215 2.8246 -0.4969 H 0 0 0 0 0 0 -2.6041 7.0718 -2.9214 H 0 0 0 0 0 0 -2.0385 9.4480 -3.2134 H 0 0 0 0 0 0 0.9067 9.1214 -0.0620 H 0 0 0 0 0 0 0.3130 6.7170 0.2150 H 0 0 0 0 0 0 -0.5001 11.1865 -3.7430 H 0 0 0 0 0 0 -1.7816 11.7014 -2.6191 H 0 0 0 0 0 0 -0.2692 12.5955 -2.7146 H 0 0 0 0 0 0 -2.8737 6.6950 1.1965 H 0 0 0 0 0 0 -4.7525 8.2138 1.6682 H 0 0 0 0 0 0 -6.9681 6.4590 -1.6112 H 0 0 0 0 0 0 -5.0433 4.9395 -2.0665 H 0 0 0 0 0 0 -6.9397 8.6575 2.2748 H 0 0 0 0 0 0 -6.3450 9.9035 1.1751 H 0 0 0 0 0 0 -8.3954 10.8248 1.8896 H 0 0 0 0 0 0 -8.8382 10.1006 0.3518 H 0 0 0 0 0 0 -10.2899 9.4779 1.9706 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 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 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03820834 > 52.3973 > 6.18626e-05 > 1 > ZINC03820834-1349 $$$$ ZINC03820834 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.4784 -0.7317 0.4873 C 0 0 0 0 0 0 0.7063 0.0695 -0.8051 C 0 0 0 0 0 0 0.2902 1.4750 -0.6632 N 0 0 0 0 0 0 1.3621 2.3550 -0.1704 C 0 0 0 0 0 0 2.2311 2.9076 -1.3148 C 0 0 0 0 0 0 -1.0045 1.8254 -0.8958 C 0 0 0 0 0 0 -1.8815 1.0021 -1.1420 O 0 0 0 0 0 0 -1.4429 3.2641 -0.8206 C 0 0 0 0 0 0 -2.7319 3.6671 -0.5809 C 0 0 0 0 0 0 -2.7337 5.0419 -0.6588 N 0 0 0 0 0 0 -1.4826 5.4458 -0.9623 C 0 0 0 0 0 0 -1.0179 6.8279 -1.1749 C 0 0 0 0 0 0 -1.7059 7.7098 -2.0379 C 0 0 0 0 0 0 -1.2513 9.0276 -2.2399 C 0 0 0 0 0 0 -0.0881 9.4916 -1.5806 C 0 0 0 0 0 0 0.6000 8.6118 -0.7247 C 0 0 0 0 0 0 0.1444 7.2953 -0.5237 C 0 0 0 0 0 0 0.4300 10.7591 -1.7152 O 0 0 0 0 0 0 -0.2413 11.6759 -2.5683 C 0 0 0 0 0 0 -3.8733 5.8517 -0.4526 C 0 0 0 0 0 0 -3.8540 6.8898 0.5036 C 0 0 0 0 0 0 -4.9975 7.6866 0.7070 C 0 0 0 0 0 0 -6.1782 7.4486 -0.0386 C 0 0 0 0 0 0 -6.1849 6.4127 -0.9927 C 0 0 0 0 0 0 -5.0451 5.6135 -1.2001 C 0 0 0 0 0 0 -7.3407 8.1706 0.0983 O 0 0 0 0 0 0 -7.4550 9.0705 1.1941 C 0 0 0 0 0 0 -8.9090 9.5530 1.2832 C 0 0 0 0 0 0 -9.6814 8.6083 1.9982 O 0 0 0 0 0 0 0.8053 -1.7647 0.3610 H 0 0 0 0 0 0 1.0339 -0.3151 1.3277 H 0 0 0 0 0 0 -0.5772 -0.7590 0.7608 H 0 0 0 0 0 0 0.1751 -0.4100 -1.6306 H 0 0 0 0 0 0 1.7605 0.0137 -1.0808 H 0 0 0 0 0 0 0.9736 3.1525 0.4624 H 0 0 0 0 0 0 2.0068 1.7865 0.5034 H 0 0 0 0 0 0 2.9856 3.5962 -0.9310 H 0 0 0 0 0 0 2.7697 2.1015 -1.8162 H 0 0 0 0 0 0 1.6591 3.4285 -2.0808 H 0 0 0 0 0 0 -3.6156 3.0760 -0.3673 H 0 0 0 0 0 0 -2.5959 7.3852 -2.5586 H 0 0 0 0 0 0 -1.8118 9.6663 -2.9069 H 0 0 0 0 0 0 1.4879 8.9612 -0.2157 H 0 0 0 0 0 0 0.6961 6.6565 0.1507 H 0 0 0 0 0 0 -0.2654 11.3186 -3.5986 H 0 0 0 0 0 0 -1.2597 11.8667 -2.2271 H 0 0 0 0 0 0 0.2905 12.6275 -2.5631 H 0 0 0 0 0 0 -2.9685 7.0878 1.0905 H 0 0 0 0 0 0 -4.9481 8.4763 1.4421 H 0 0 0 0 0 0 -7.0843 6.2293 -1.5643 H 0 0 0 0 0 0 -5.0848 4.8254 -1.9385 H 0 0 0 0 0 0 -7.1503 8.6130 2.1373 H 0 0 0 0 0 0 -6.8022 9.9249 1.0098 H 0 0 0 0 0 0 -8.9522 10.5006 1.8217 H 0 0 0 0 0 0 -9.3269 9.7253 0.2902 H 0 0 0 0 0 0 -10.5882 8.8785 1.9871 H 0 0 0 0 0 0 -0.6907 4.3762 -1.0711 N 0 3 0 0 0 0 0.2894 4.3885 -1.3269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 57 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 57 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03820834 > 60.94 > 8.86194e-05 > 1 > ZINC03820834-1350 $$$$ ZINC03820836 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.4415 4.9014 -0.4057 C 0 0 0 0 0 0 -1.9790 3.9828 -1.3895 O 0 0 0 0 0 0 -0.8422 3.2565 -1.1105 C 0 0 0 0 0 0 -0.3485 2.3805 -2.0908 C 0 0 0 0 0 0 0.8101 1.6344 -1.8104 C 0 0 0 0 0 0 1.4225 1.7722 -0.5511 C 0 0 0 0 0 0 0.8671 2.6975 0.3547 C 0 0 0 0 0 0 -0.2525 3.4086 0.0958 N 0 0 0 0 0 0 2.6149 1.0109 -0.2044 C 0 0 0 0 0 0 3.7738 1.6018 0.0620 N 0 0 0 0 0 0 4.7037 0.5859 0.3081 C 0 0 0 0 0 0 4.0647 -0.6260 0.1906 C 0 0 0 0 0 0 2.7414 -0.3296 -0.1177 N 0 0 0 0 0 0 1.6470 -1.1937 -0.3279 C 0 0 0 0 0 0 0.5088 -1.1297 0.4994 C 0 0 0 0 0 0 -0.5805 -1.9942 0.2745 C 0 0 0 0 0 0 -0.5329 -2.9416 -0.7792 C 0 0 0 0 0 0 0.6177 -3.0050 -1.5915 C 0 0 0 0 0 0 1.7056 -2.1395 -1.3663 C 0 0 0 0 0 0 -1.5473 -3.8217 -1.0766 O 0 0 0 0 0 0 -2.6912 -3.8503 -0.2316 C 0 0 0 0 0 0 -3.6289 -4.9663 -0.7115 C 0 0 0 0 0 0 -3.2305 -6.2045 -0.1560 O 0 0 0 0 0 0 6.1209 0.7693 0.6351 C 0 0 0 0 0 0 6.9160 -0.1528 0.8362 O 0 0 0 0 0 0 6.6063 2.2332 0.6978 C 0 0 0 0 0 0 6.8952 2.8082 -0.7090 C 0 0 0 0 0 0 8.3111 3.3952 -0.6657 C 0 0 0 0 0 0 9.0117 2.6353 0.4571 C 0 0 0 0 0 0 7.9122 2.4341 1.4999 C 0 0 0 0 0 0 -1.6903 5.6621 -0.1880 H 0 0 0 0 0 0 -3.3318 5.4101 -0.7743 H 0 0 0 0 0 0 -2.7097 4.3910 0.5205 H 0 0 0 0 0 0 -0.8464 2.2961 -3.0450 H 0 0 0 0 0 0 1.2213 0.9596 -2.5466 H 0 0 0 0 0 0 1.3132 2.8483 1.3270 H 0 0 0 0 0 0 4.4542 -1.6281 0.3155 H 0 0 0 0 0 0 0.4780 -0.4105 1.3034 H 0 0 0 0 0 0 -1.4373 -1.9089 0.9247 H 0 0 0 0 0 0 0.6659 -3.7276 -2.3930 H 0 0 0 0 0 0 2.5865 -2.1894 -1.9880 H 0 0 0 0 0 0 -2.4223 -4.0000 0.8157 H 0 0 0 0 0 0 -3.2079 -2.8927 -0.3121 H 0 0 0 0 0 0 -4.6474 -4.7612 -0.3793 H 0 0 0 0 0 0 -3.6483 -5.0180 -1.8010 H 0 0 0 0 0 0 -3.7458 -6.8968 -0.5422 H 0 0 0 0 0 0 5.8142 2.8109 1.1751 H 0 0 0 0 0 0 6.8467 2.0280 -1.4712 H 0 0 0 0 0 0 6.1580 3.5623 -0.9870 H 0 0 0 0 0 0 8.2611 4.4556 -0.4135 H 0 0 0 0 0 0 8.8309 3.3071 -1.6205 H 0 0 0 0 0 0 9.8764 3.1688 0.8534 H 0 0 0 0 0 0 9.3551 1.6656 0.0921 H 0 0 0 0 0 0 7.8183 3.3327 2.1104 H 0 0 0 0 0 0 8.1435 1.6153 2.1831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 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 20 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03820836 > 35.147 > 9.99179e-05 > 1 > ZINC03820836-1351 $$$$ ZINC03820836 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -2.3465 5.3168 -0.4744 C 0 0 0 0 0 0 -1.9851 4.2971 -1.3999 O 0 0 0 0 0 0 -0.8824 3.5249 -1.1171 C 0 0 0 0 0 0 -0.5157 2.5111 -2.0148 C 0 0 0 0 0 0 0.6096 1.7209 -1.7306 C 0 0 0 0 0 0 1.3477 1.9615 -0.5511 C 0 0 0 0 0 0 0.8879 3.0011 0.2835 C 0 0 0 0 0 0 -0.1842 3.7645 0.0147 N 0 0 0 0 0 0 2.5328 1.1599 -0.1966 C 0 0 0 0 0 0 4.5830 0.6321 0.3509 C 0 0 0 0 0 0 3.8869 -0.5393 0.2039 C 0 0 0 0 0 0 2.6006 -0.1872 -0.1364 N 0 0 0 0 0 0 1.5582 -1.1119 -0.3726 C 0 0 0 0 0 0 0.3554 -1.0417 0.3626 C 0 0 0 0 0 0 -0.6764 -1.9698 0.1219 C 0 0 0 0 0 0 -0.5136 -2.9851 -0.8523 C 0 0 0 0 0 0 0.6896 -3.0435 -1.5821 C 0 0 0 0 0 0 1.7240 -2.1188 -1.3456 C 0 0 0 0 0 0 -1.4628 -3.9350 -1.1488 O 0 0 0 0 0 0 -2.5927 -4.0552 -0.2929 C 0 0 0 0 0 0 -3.3598 -5.3299 -0.6693 C 0 0 0 0 0 0 -2.7714 -6.4458 -0.0300 O 0 0 0 0 0 0 6.0163 0.7507 0.7090 C 0 0 0 0 0 0 6.7089 -0.2453 0.8914 O 0 0 0 0 0 0 6.6001 2.1743 0.8325 C 0 0 0 0 0 0 6.7784 2.8550 -0.5482 C 0 0 0 0 0 0 8.2565 3.2498 -0.6627 C 0 0 0 0 0 0 8.9871 2.3544 0.3332 C 0 0 0 0 0 0 7.9976 2.2181 1.4885 C 0 0 0 0 0 0 -1.5519 6.0564 -0.3663 H 0 0 0 0 0 0 -3.2349 5.8351 -0.8347 H 0 0 0 0 0 0 -2.5807 4.8997 0.5061 H 0 0 0 0 0 0 -1.1001 2.3488 -2.9101 H 0 0 0 0 0 0 0.8994 0.9376 -2.4163 H 0 0 0 0 0 0 1.4055 3.2303 1.2035 H 0 0 0 0 0 0 4.2165 -1.5659 0.3226 H 0 0 0 0 0 0 0.2091 -0.2824 1.1174 H 0 0 0 0 0 0 -1.5864 -1.8862 0.6977 H 0 0 0 0 0 0 0.8161 -3.8172 -2.3268 H 0 0 0 0 0 0 2.6352 -2.1935 -1.9217 H 0 0 0 0 0 0 -2.3107 -4.0817 0.7614 H 0 0 0 0 0 0 -3.2369 -3.1882 -0.4459 H 0 0 0 0 0 0 -4.3937 -5.2534 -0.3302 H 0 0 0 0 0 0 -3.3831 -5.4691 -1.7512 H 0 0 0 0 0 0 -3.2081 -7.2337 -0.3196 H 0 0 0 0 0 0 5.9190 2.7544 1.4552 H 0 0 0 0 0 0 6.5297 2.1795 -1.3693 H 0 0 0 0 0 0 6.1426 3.7348 -0.6534 H 0 0 0 0 0 0 8.3852 4.2941 -0.3717 H 0 0 0 0 0 0 8.6452 3.1466 -1.6772 H 0 0 0 0 0 0 9.9463 2.7697 0.6472 H 0 0 0 0 0 0 9.1809 1.3764 -0.1112 H 0 0 0 0 0 0 8.0684 3.0976 2.1303 H 0 0 0 0 0 0 8.2276 1.3572 2.1193 H 0 0 0 0 0 0 3.7331 1.6732 0.1006 N 0 3 0 0 0 0 3.9811 2.6564 0.1077 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 9 12 1 0 0 0 9 55 2 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 10 55 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03820836 > 36.8265 > 9.90917e-05 > 1 > ZINC03820836-1352 $$$$ ZINC03827510 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 -3.4139 4.2930 0.7285 C 0 0 0 0 0 0 -2.5151 3.1968 0.7929 O 0 0 0 0 0 0 -1.2284 3.3779 0.3278 C 0 0 0 0 0 0 -0.7239 4.6255 -0.1166 C 0 0 0 0 0 0 0.6053 4.7469 -0.5607 C 0 0 0 0 0 0 1.4522 3.6195 -0.5924 C 0 0 0 0 0 0 0.9416 2.3754 -0.1689 C 0 0 0 0 0 0 -0.3814 2.2464 0.3179 C 0 0 0 0 0 0 -0.9040 1.0615 0.7971 O 0 0 0 0 0 0 -0.0152 0.0064 1.1450 C 0 0 0 0 0 0 0.2725 -0.9396 -0.0245 C 0 0 0 0 0 0 0.6754 -2.2662 0.6318 C 0 0 0 0 0 0 0.1018 -2.2312 2.0580 C 0 0 0 0 0 0 -0.6718 -0.9132 2.1706 C 0 0 0 0 0 0 2.9072 3.7185 -1.0604 C 0 0 2 0 0 0 3.1173 2.7752 -1.5670 H 0 0 0 0 0 0 3.9203 3.7984 0.1102 C 0 0 0 0 0 0 3.8366 2.6323 1.0839 C 0 0 0 0 0 0 3.1952 2.7667 2.3300 C 0 0 0 0 0 0 3.1097 1.6451 3.1728 C 0 0 0 0 0 0 3.6219 0.4410 2.8515 N 0 0 0 0 0 0 4.2483 0.3177 1.6660 C 0 0 0 0 0 0 4.3812 1.3771 0.7510 C 0 0 0 0 0 0 3.1280 4.7916 -2.1274 C 0 0 0 0 0 0 2.8995 4.4770 -3.4833 C 0 0 0 0 0 0 3.0998 5.4465 -4.4857 C 0 0 0 0 0 0 3.5295 6.7563 -4.1699 C 0 0 0 0 0 0 3.7460 7.0611 -2.8062 C 0 0 0 0 0 0 3.5491 6.0993 -1.7961 C 0 0 0 0 0 0 3.7438 7.7747 -5.2286 C 0 0 0 0 0 0 4.1281 9.0308 -4.9576 N 0 5 0 0 0 0 4.2002 9.5877 -6.1757 N 0 0 0 0 0 0 3.8701 8.6842 -7.1124 N 0 0 0 0 0 0 3.5731 7.5116 -6.5325 N 0 0 0 0 0 0 -3.0837 5.1163 1.3632 H 0 0 0 0 0 0 -3.5357 4.6499 -0.2952 H 0 0 0 0 0 0 -4.3934 3.9750 1.0850 H 0 0 0 0 0 0 -1.3350 5.5142 -0.1210 H 0 0 0 0 0 0 0.9609 5.7140 -0.8867 H 0 0 0 0 0 0 1.6019 1.5250 -0.2001 H 0 0 0 0 0 0 0.9128 0.3789 1.5821 H 0 0 0 0 0 0 -0.6414 -1.0823 -0.6030 H 0 0 0 0 0 0 1.0337 -0.5664 -0.7085 H 0 0 0 0 0 0 1.7622 -2.3519 0.6736 H 0 0 0 0 0 0 0.3019 -3.1176 0.0618 H 0 0 0 0 0 0 0.9189 -2.2432 2.7812 H 0 0 0 0 0 0 -0.5353 -3.0906 2.2690 H 0 0 0 0 0 0 -0.6523 -0.4945 3.1772 H 0 0 0 0 0 0 -1.7162 -1.0750 1.8999 H 0 0 0 0 0 0 4.9355 3.8415 -0.2860 H 0 0 0 0 0 0 3.7713 4.7191 0.6734 H 0 0 0 0 0 0 2.7479 3.7033 2.6299 H 0 0 0 0 0 0 2.6098 1.7148 4.1276 H 0 0 0 0 0 0 4.6501 -0.6578 1.4353 H 0 0 0 0 0 0 4.8864 1.2192 -0.1907 H 0 0 0 0 0 0 2.5640 3.4909 -3.7681 H 0 0 0 0 0 0 2.9216 5.1913 -5.5202 H 0 0 0 0 0 0 4.0688 8.0571 -2.5401 H 0 0 0 0 0 0 3.7197 6.3928 -0.7726 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 17 51 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 34 2 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 2 0 0 0 33 34 1 0 0 0 M CHG 1 31 -1 M END > ZINC03827510 > 15_R_6_24_17_16 > 12.6799 > 5.75755e-05 > 1 > 15_R_6_24_17_16 > 15_R_6_24_17_16 > ZINC03827510-1353 $$$$ ZINC03840314 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.4041 8.1853 0.5625 C 0 0 0 0 0 0 2.6366 7.3457 -0.7023 C 0 0 0 0 0 0 4.0754 7.4856 -1.2213 C 0 0 0 0 0 0 2.2642 5.8864 -0.4788 C 0 0 0 0 0 0 1.2221 5.2996 -1.2254 C 0 0 0 0 0 0 0.8728 3.9507 -1.0244 C 0 0 0 0 0 0 1.5586 3.1623 -0.0695 C 0 0 0 0 0 0 2.6040 3.7571 0.6766 C 0 0 0 0 0 0 2.9530 5.1055 0.4730 C 0 0 0 0 0 0 1.2061 1.7914 0.1372 N 0 0 0 0 0 0 2.0881 0.7836 0.2072 C 0 0 0 0 0 0 3.3112 0.8372 0.0774 O 0 0 0 0 0 0 1.3395 -0.5077 0.4555 C 0 0 2 0 0 0 1.5763 -0.8912 1.4485 H 0 0 0 0 0 0 1.5643 -1.5796 -0.6296 C 0 0 0 0 0 0 0.4531 -2.6465 -0.6235 C 0 0 2 0 0 0 0.5577 -3.2331 -1.5391 H 0 0 0 0 0 0 -0.9614 -2.0289 -0.6140 C 0 0 0 0 0 0 -1.1383 -0.9404 0.4633 C 0 0 0 0 0 0 -0.0169 -0.0034 0.4293 N 0 0 0 0 0 0 -0.0549 1.3310 0.2670 C 0 0 0 0 0 0 -1.0881 1.9972 0.2230 O 0 0 0 0 0 0 0.6295 -3.5593 0.5106 N 0 0 2 0 0 0 0.4715 -5.2454 0.2412 S 0 0 0 0 0 0 0.5979 -5.9000 1.5495 O 0 0 0 0 0 0 -0.7069 -5.4449 -0.6136 O 0 0 0 0 0 0 1.9141 -5.6619 -0.7151 C 0 0 0 0 0 0 3.1895 -5.2095 -0.5013 C 0 0 0 0 0 0 4.1210 -5.7018 -1.4647 C 0 0 0 0 0 0 3.5359 -6.5153 -2.4019 C 0 0 0 0 0 0 1.8213 -6.6918 -2.1186 S 0 0 0 0 0 0 3.0383 7.8589 1.3869 H 0 0 0 0 0 0 2.6164 9.2389 0.3796 H 0 0 0 0 0 0 1.3674 8.1115 0.8929 H 0 0 0 0 0 0 1.9768 7.7419 -1.4758 H 0 0 0 0 0 0 4.2127 6.9204 -2.1438 H 0 0 0 0 0 0 4.3168 8.5270 -1.4349 H 0 0 0 0 0 0 4.8037 7.1195 -0.4976 H 0 0 0 0 0 0 0.6812 5.8807 -1.9581 H 0 0 0 0 0 0 0.0690 3.5300 -1.6115 H 0 0 0 0 0 0 3.1516 3.1842 1.4111 H 0 0 0 0 0 0 3.7554 5.5378 1.0524 H 0 0 0 0 0 0 2.5447 -2.0422 -0.5052 H 0 0 0 0 0 0 1.5848 -1.1038 -1.6121 H 0 0 0 0 0 0 -1.7227 -2.8033 -0.5033 H 0 0 0 0 0 0 -1.1463 -1.5779 -1.5905 H 0 0 0 0 0 0 -1.1821 -1.3915 1.4549 H 0 0 0 0 0 0 -2.0878 -0.4212 0.3179 H 0 0 0 0 0 0 0.0361 -3.3142 1.3003 H 0 0 0 0 0 0 3.4694 -4.5522 0.3087 H 0 0 0 0 0 0 5.1707 -5.4449 -1.4356 H 0 0 0 0 0 0 3.9990 -7.0217 -3.2374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC03840314 > 13_S_20_11_15_14 > 16_S_23_15_18_17 > 21.0977 > 8.48179e-05 > 1 > 13_S_20_11_15_14 > 16_S_23_15_18_17 > 23_R_24_16_49 > 13_S_20_11_15_14 > 16_S_23_15_18_17 > 23_R_24_16_49 > ZINC03840314-1354 $$$$ ZINC03841252 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.8985 6.3700 -0.7786 C 0 0 0 0 0 0 -4.9295 5.9402 -1.7053 C 0 0 0 0 0 0 -4.0784 4.8641 -1.3883 C 0 0 0 0 0 0 -4.1928 4.2132 -0.1410 C 0 0 0 0 0 0 -5.1635 4.6488 0.7866 C 0 0 0 0 0 0 -6.0138 5.7249 0.4676 C 0 0 0 0 0 0 -3.2821 3.0464 0.1970 C 0 0 0 0 0 0 -1.7082 3.6318 0.9363 S 0 0 0 0 0 0 -1.9898 4.2074 2.2569 O 0 0 0 0 0 0 -0.9490 4.3815 -0.0735 O 0 0 0 0 0 0 -0.8692 2.1662 1.2296 N 0 0 1 0 0 0 0.1051 1.6495 0.2627 C 0 0 1 0 0 0 -0.2105 1.9852 -0.7273 H 0 0 0 0 0 0 1.5110 2.2257 0.5383 C 0 0 0 0 0 0 2.1959 1.5907 1.7641 C 0 0 0 0 0 0 2.0953 0.1338 1.7045 N 0 0 0 0 0 0 0.8065 -0.4866 1.4859 C 0 0 1 0 0 0 0.1940 -0.3996 2.3838 H 0 0 0 0 0 0 0.0922 0.1083 0.2549 C 0 0 0 0 0 0 1.2531 -1.9206 1.3028 C 0 0 0 0 0 0 0.4792 -2.8375 1.0285 O 0 0 0 0 0 0 2.5801 -1.9927 1.4772 N 0 0 0 0 0 0 3.0937 -0.7671 1.7115 C 0 0 0 0 0 0 4.2804 -0.4925 1.8793 O 0 0 0 0 0 0 3.3476 -3.2516 1.3800 C 0 0 0 0 0 0 4.0735 -3.6068 2.6980 C 0 0 0 0 0 0 4.8037 -4.9541 2.5781 C 0 0 0 0 0 0 5.7789 -4.9552 1.3893 C 0 0 0 0 0 0 5.0603 -4.6015 0.0767 C 0 0 0 0 0 0 4.3305 -3.2532 0.1869 C 0 0 0 0 0 0 -6.5483 7.1984 -1.0209 H 0 0 0 0 0 0 -4.8346 6.4402 -2.6582 H 0 0 0 0 0 0 -3.3309 4.5527 -2.1041 H 0 0 0 0 0 0 -5.2564 4.1706 1.7514 H 0 0 0 0 0 0 -6.7517 6.0595 1.1822 H 0 0 0 0 0 0 -3.0401 2.4788 -0.6981 H 0 0 0 0 0 0 -3.7581 2.3775 0.9101 H 0 0 0 0 0 0 -0.6131 2.0903 2.2129 H 0 0 0 0 0 0 2.1364 2.0440 -0.3374 H 0 0 0 0 0 0 1.4723 3.3112 0.6465 H 0 0 0 0 0 0 1.7206 1.9358 2.6828 H 0 0 0 0 0 0 3.2385 1.9106 1.8170 H 0 0 0 0 0 0 -0.9293 -0.2702 0.1930 H 0 0 0 0 0 0 0.5900 -0.2369 -0.6537 H 0 0 0 0 0 0 2.6432 -4.0656 1.1949 H 0 0 0 0 0 0 4.7994 -2.8352 2.9582 H 0 0 0 0 0 0 3.3599 -3.6517 3.5218 H 0 0 0 0 0 0 4.0754 -5.7571 2.4555 H 0 0 0 0 0 0 5.3437 -5.1671 3.5014 H 0 0 0 0 0 0 6.2564 -5.9318 1.3006 H 0 0 0 0 0 0 6.5796 -4.2370 1.5727 H 0 0 0 0 0 0 4.3453 -5.3867 -0.1727 H 0 0 0 0 0 0 5.7791 -4.5687 -0.7429 H 0 0 0 0 0 0 3.7963 -3.0518 -0.7425 H 0 0 0 0 0 0 5.0708 -2.4594 0.2976 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 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 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03841252 > 12_S_11_19_14_13 > 17_S_16_20_19_18 > 9.11438 > 0.000102706 > 1 > 11_R_8_12_38 > 12_S_11_19_14_13 > 17_S_16_20_19_18 > 11_R_8_12_38 > 12_S_11_19_14_13 > 17_S_16_20_19_18 > ZINC03841252-1355 $$$$ ZINC03841275 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0235 4.3608 0.4826 C 0 0 0 0 0 0 1.3008 3.7810 -0.1564 C 0 0 0 0 0 0 2.5132 4.4033 0.5698 C 0 0 0 0 0 0 1.3718 4.2068 -1.6361 C 0 0 0 0 0 0 1.2700 2.2446 -0.0642 C 0 0 0 0 0 0 0.2181 1.5305 -0.6826 C 0 0 0 0 0 0 0.1559 0.1260 -0.6207 C 0 0 0 0 0 0 1.1481 -0.6089 0.0677 C 0 0 0 0 0 0 2.2026 0.1001 0.6878 C 0 0 0 0 0 0 2.2630 1.5051 0.6224 C 0 0 0 0 0 0 1.0904 -2.0367 0.1343 N 0 0 0 0 0 0 2.1300 -2.8496 -0.1029 C 0 0 0 0 0 0 3.2745 -2.5407 -0.4341 O 0 0 0 0 0 0 1.6864 -4.2842 0.0861 C 0 0 2 0 0 0 2.1816 -4.7098 0.9592 H 0 0 0 0 0 0 1.8724 -5.1716 -1.1641 C 0 0 0 0 0 0 1.0018 -6.4424 -1.1047 C 0 0 2 0 0 0 1.0521 -6.9278 -2.0824 H 0 0 0 0 0 0 -0.4714 -6.0821 -0.8114 C 0 0 0 0 0 0 -0.6318 -5.1985 0.4417 C 0 0 0 0 0 0 0.2851 -4.0612 0.3739 N 0 0 0 0 0 0 -0.0178 -2.7510 0.4188 C 0 0 0 0 0 0 -1.1384 -2.3031 0.6571 O 0 0 0 0 0 0 1.5224 -7.3741 -0.1052 N 0 0 0 0 0 0 1.3622 -8.7052 -0.1427 C 0 0 0 0 0 0 0.7897 -9.2838 -1.0626 O 0 0 0 0 0 0 1.9917 -9.4822 0.9737 C 0 0 0 0 0 0 2.5226 -10.7653 0.7354 C 0 0 0 0 0 0 3.0870 -11.4801 1.8084 C 0 0 0 0 0 0 3.0859 -10.8911 3.0838 C 0 0 0 0 0 0 2.5645 -9.6736 3.3292 N 0 0 0 0 0 0 2.0183 -8.9987 2.2978 C 0 0 0 0 0 0 -0.0642 4.0587 1.5269 H 0 0 0 0 0 0 0.0230 5.4509 0.4555 H 0 0 0 0 0 0 -0.8800 4.0287 -0.0285 H 0 0 0 0 0 0 3.4573 4.0576 0.1468 H 0 0 0 0 0 0 2.5085 5.4907 0.4876 H 0 0 0 0 0 0 2.5107 4.1660 1.6343 H 0 0 0 0 0 0 0.5040 3.8711 -2.2035 H 0 0 0 0 0 0 1.4191 5.2914 -1.7376 H 0 0 0 0 0 0 2.2571 3.7932 -2.1209 H 0 0 0 0 0 0 -0.5590 2.0582 -1.2147 H 0 0 0 0 0 0 -0.6663 -0.3789 -1.1072 H 0 0 0 0 0 0 2.9812 -0.4276 1.2196 H 0 0 0 0 0 0 3.0917 1.9915 1.1123 H 0 0 0 0 0 0 2.9249 -5.4314 -1.2882 H 0 0 0 0 0 0 1.6022 -4.6047 -2.0574 H 0 0 0 0 0 0 -1.0752 -6.9861 -0.7144 H 0 0 0 0 0 0 -0.8801 -5.5492 -1.6715 H 0 0 0 0 0 0 -0.4122 -5.7731 1.3421 H 0 0 0 0 0 0 -1.6669 -4.8632 0.5327 H 0 0 0 0 0 0 2.0561 -6.9878 0.6554 H 0 0 0 0 0 0 2.5034 -11.1953 -0.2561 H 0 0 0 0 0 0 3.5083 -12.4632 1.6582 H 0 0 0 0 0 0 3.5113 -11.4118 3.9291 H 0 0 0 0 0 0 1.5991 -8.0338 2.5442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 M END > ZINC03841275 > 14_S_21_12_16_15 > 17_S_24_16_19_18 > -0.166615 > 6.75637e-05 > 1 > 14_S_21_12_16_15 > 17_S_24_16_19_18 > 14_S_21_12_16_15 > 17_S_24_16_19_18 > ZINC03841275-1356 $$$$ ZINC03841806 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.8107 2.2904 0.4462 C 0 0 0 0 0 0 -0.1893 1.4172 -0.1641 N 0 0 0 0 0 0 -1.2650 2.1254 -0.8540 C 0 0 0 0 0 0 -0.1132 0.0612 -0.1108 C 0 0 0 0 0 0 -0.8998 -0.7461 -0.9673 C 0 0 0 0 0 0 -0.8244 -2.1517 -0.9100 C 0 0 0 0 0 0 0.0277 -2.7850 0.0196 C 0 0 0 0 0 0 0.8364 -1.9896 0.8558 C 0 0 0 0 0 0 0.7605 -0.5840 0.7971 C 0 0 0 0 0 0 0.1362 -4.2828 0.0782 C 0 0 0 0 0 0 1.2426 -4.8140 0.0007 O 0 0 0 0 0 0 -0.9991 -4.9951 0.2561 N 0 0 0 0 0 0 -2.2621 -4.4747 0.7950 C 0 0 0 0 0 0 -3.1950 -5.6830 0.8817 C 0 0 0 0 0 0 -2.2301 -6.8569 1.0404 C 0 0 2 0 0 0 -1.9192 -6.9394 2.0832 H 0 0 0 0 0 0 -1.0244 -6.4616 0.1879 C 0 0 1 0 0 0 -0.1141 -6.8958 0.6061 H 0 0 0 0 0 0 -1.1626 -6.9633 -1.2673 C 0 0 0 0 0 0 -0.6012 -6.3324 -2.1683 O 0 0 0 0 0 0 -1.9220 -8.0667 -1.5142 N 0 0 0 0 0 0 -2.6898 -8.6962 -0.5784 C 0 0 0 0 0 0 -3.2749 -9.7570 -0.7795 O 0 0 0 0 0 0 -2.8169 -8.1194 0.6271 N 0 0 0 0 0 0 -1.9318 -8.5889 -2.8430 C 0 0 0 0 0 0 -3.0285 -8.3397 -3.6976 C 0 0 0 0 0 0 -3.0313 -8.8573 -5.0058 C 0 0 0 0 0 0 -1.9440 -9.6235 -5.4686 C 0 0 0 0 0 0 -0.8363 -9.8810 -4.6229 C 0 0 0 0 0 0 -0.8434 -9.3582 -3.3143 C 0 0 0 0 0 0 0.2667 -10.6198 -4.9924 O 0 0 0 0 0 0 0.3149 -11.1369 -6.3138 C 0 0 0 0 0 0 1.8185 1.9248 0.2442 H 0 0 0 0 0 0 0.7585 3.3084 0.0581 H 0 0 0 0 0 0 0.6701 2.3347 1.5268 H 0 0 0 0 0 0 -2.2311 1.6654 -0.6419 H 0 0 0 0 0 0 -1.3344 3.1683 -0.5423 H 0 0 0 0 0 0 -1.1031 2.1064 -1.9325 H 0 0 0 0 0 0 -1.5596 -0.3020 -1.6963 H 0 0 0 0 0 0 -1.4152 -2.7440 -1.5940 H 0 0 0 0 0 0 1.5194 -2.4605 1.5485 H 0 0 0 0 0 0 1.3851 -0.0140 1.4673 H 0 0 0 0 0 0 -2.0824 -4.0511 1.7848 H 0 0 0 0 0 0 -2.7028 -3.6976 0.1712 H 0 0 0 0 0 0 -3.9098 -5.6023 1.7019 H 0 0 0 0 0 0 -3.7637 -5.7710 -0.0462 H 0 0 0 0 0 0 -3.3867 -8.6239 1.2911 H 0 0 0 0 0 0 -3.8688 -7.7543 -3.3537 H 0 0 0 0 0 0 -3.8711 -8.6666 -5.6574 H 0 0 0 0 0 0 -1.9843 -10.0030 -6.4779 H 0 0 0 0 0 0 0.0020 -9.5521 -2.6708 H 0 0 0 0 0 0 0.2863 -10.3378 -7.0558 H 0 0 0 0 0 0 1.2485 -11.6818 -6.4527 H 0 0 0 0 0 0 -0.5039 -11.8334 -6.4991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 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 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03841806 > 15_R_24_17_14_16 > 17_S_12_19_15_18 > 35.2816 > 5.41734e-05 > 1 > 15_R_24_17_14_16 > 17_S_12_19_15_18 > 15_R_24_17_14_16 > 17_S_12_19_15_18 > ZINC03841806-1357 $$$$ ZINC03850308 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.8078 -0.0297 -2.2706 C 0 0 0 0 0 0 -2.5857 -0.4139 -0.8007 C 0 0 0 0 0 0 -1.2303 -0.9142 -0.5758 N 0 0 0 0 0 0 -0.0888 -0.1066 -0.5081 C 0 0 0 0 0 0 0.0729 1.2793 -0.6107 C 0 0 0 0 0 0 1.3944 1.7608 -0.4926 C 0 0 0 0 0 0 2.4699 0.8570 -0.2821 C 0 0 0 0 0 0 2.2592 -0.4793 -0.1883 N 0 0 0 0 0 0 0.9968 -0.9303 -0.3017 C 0 0 0 0 0 0 0.4857 -2.2345 -0.2417 N 0 0 0 0 0 0 -0.8550 -2.2047 -0.4143 C 0 0 0 0 0 0 -1.6063 -3.1790 -0.4287 O 0 0 0 0 0 0 1.3165 -3.4231 -0.0504 C 0 0 0 0 0 0 1.4916 -3.7651 1.4370 C 0 0 0 0 0 0 3.7470 1.4644 -0.1800 N 0 0 0 0 0 0 4.9537 0.9010 0.0067 C 0 0 0 0 0 0 5.1683 -0.3041 0.1232 O 0 0 0 0 0 0 6.1221 1.8840 0.0699 C 0 0 0 0 0 0 7.4830 1.1919 0.2933 C 0 0 0 0 0 0 8.6517 2.1734 0.3391 C 0 0 0 0 0 0 8.4449 3.3798 0.2201 O 0 0 0 0 0 0 9.8645 1.6169 0.4982 N 0 0 0 0 0 0 11.1403 2.2397 0.5803 C 0 0 0 0 0 0 12.2722 1.4216 0.3717 C 0 0 0 0 0 0 13.5703 1.9625 0.4527 C 0 0 0 0 0 0 13.7491 3.3251 0.7510 C 0 0 0 0 0 0 12.6293 4.1464 0.9723 C 0 0 0 0 0 0 11.3297 3.6089 0.8920 C 0 0 0 0 0 0 14.9966 3.8430 0.8294 F 0 0 0 0 0 0 -2.1226 0.7540 -2.5933 H 0 0 0 0 0 0 -2.6658 -0.8898 -2.9262 H 0 0 0 0 0 0 -3.8236 0.3354 -2.4250 H 0 0 0 0 0 0 -3.3143 -1.1727 -0.5070 H 0 0 0 0 0 0 -2.7666 0.4444 -0.1530 H 0 0 0 0 0 0 -0.7637 1.9432 -0.7709 H 0 0 0 0 0 0 1.5668 2.8244 -0.5660 H 0 0 0 0 0 0 0.8713 -4.2687 -0.5774 H 0 0 0 0 0 0 2.2920 -3.2536 -0.5087 H 0 0 0 0 0 0 1.9706 -2.9464 1.9758 H 0 0 0 0 0 0 0.5322 -3.9702 1.9135 H 0 0 0 0 0 0 2.1171 -4.6497 1.5591 H 0 0 0 0 0 0 3.7544 2.4665 -0.2585 H 0 0 0 0 0 0 6.1476 2.4532 -0.8605 H 0 0 0 0 0 0 5.9358 2.5961 0.8752 H 0 0 0 0 0 0 7.4628 0.6311 1.2289 H 0 0 0 0 0 0 7.6655 0.4715 -0.5056 H 0 0 0 0 0 0 9.8696 0.6095 0.5172 H 0 0 0 0 0 0 12.1582 0.3725 0.1409 H 0 0 0 0 0 0 14.4335 1.3354 0.2868 H 0 0 0 0 0 0 12.7697 5.1910 1.2069 H 0 0 0 0 0 0 10.4956 4.2674 1.0812 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03850308 > -10.6311 > 0.00014036 > 1 > ZINC03850308-1358 $$$$ ZINC03854878 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -15.0519 0.7217 1.7388 C 0 0 0 0 0 0 -14.2017 1.1904 0.7028 O 0 0 0 0 0 0 -13.2667 0.3202 0.1857 C 0 0 0 0 0 0 -13.0886 -1.0137 0.6273 C 0 0 0 0 0 0 -12.1057 -1.8296 0.0362 C 0 0 0 0 0 0 -11.2916 -1.3247 -0.9945 C 0 0 0 0 0 0 -11.4515 0.0031 -1.4463 C 0 0 0 0 0 0 -12.4432 0.8092 -0.8484 C 0 0 0 0 0 0 -10.6206 0.5883 -2.5140 C 0 0 0 0 0 0 -9.2963 0.4272 -2.7410 C 0 0 0 0 0 0 -8.6979 1.0306 -3.9439 C 0 0 0 0 0 0 -9.3557 1.3820 -4.9201 O 0 0 0 0 0 0 -7.3741 1.2543 -3.9829 N 0 0 0 0 0 0 -6.4032 1.0725 -2.9763 C 0 0 0 0 0 0 -5.1461 1.6954 -3.1149 C 0 0 0 0 0 0 -4.1542 1.5381 -2.1217 C 0 0 0 0 0 0 -4.4247 0.7220 -0.9972 C 0 0 0 0 0 0 -5.6775 0.0909 -0.8644 C 0 0 0 0 0 0 -6.6605 0.2686 -1.8553 C 0 0 0 0 0 0 -8.2042 -0.5420 -1.7092 S 0 0 0 0 0 0 -2.8192 2.2019 -2.2990 C 0 0 0 0 0 0 -2.3681 2.4305 -3.4188 O 0 0 0 0 0 0 -2.2052 2.5752 -1.1738 N 0 0 0 0 0 0 -0.9214 3.2515 -1.0990 C 0 0 0 0 0 0 -0.1871 2.7664 0.1548 C 0 0 1 0 0 0 0.0574 1.7058 0.0632 H 0 0 0 0 0 0 1.0707 3.5596 0.5069 C 0 0 0 0 0 0 1.1290 3.4986 2.0288 C 0 0 0 0 0 0 -0.1753 2.8087 2.4338 C 0 0 0 0 0 0 -1.0131 2.9429 1.2956 O 0 0 0 0 0 0 -15.7325 1.5202 2.0341 H 0 0 0 0 0 0 -15.6582 -0.1218 1.4060 H 0 0 0 0 0 0 -14.4812 0.4318 2.6221 H 0 0 0 0 0 0 -13.6936 -1.4357 1.4147 H 0 0 0 0 0 0 -11.9772 -2.8482 0.3714 H 0 0 0 0 0 0 -10.5563 -1.9724 -1.4478 H 0 0 0 0 0 0 -12.5770 1.8278 -1.1821 H 0 0 0 0 0 0 -11.1826 1.1810 -3.2239 H 0 0 0 0 0 0 -7.0666 1.6975 -4.8330 H 0 0 0 0 0 0 -4.9321 2.3062 -3.9814 H 0 0 0 0 0 0 -3.6737 0.5608 -0.2370 H 0 0 0 0 0 0 -5.8822 -0.5371 -0.0095 H 0 0 0 0 0 0 -2.6568 2.3971 -0.2892 H 0 0 0 0 0 0 -1.0998 4.3264 -1.0530 H 0 0 0 0 0 0 -0.3143 3.0615 -1.9864 H 0 0 0 0 0 0 1.9614 3.1471 0.0318 H 0 0 0 0 0 0 0.9734 4.5982 0.1880 H 0 0 0 0 0 0 1.9970 2.9454 2.3891 H 0 0 0 0 0 0 1.1786 4.5056 2.4449 H 0 0 0 0 0 0 -0.0054 1.7492 2.6327 H 0 0 0 0 0 0 -0.6295 3.2524 3.3203 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 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 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03854878 > 25_R_30_24_27_26 > 13.5047 > 8.66479e-05 > 1 > 25_R_30_24_27_26 > 25_R_30_24_27_26 > ZINC03854878-1359 $$$$ ZINC03856091 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -6.7653 0.7151 -0.4974 C 0 0 0 0 0 0 -5.2682 0.4812 -0.2593 C 0 0 0 0 0 0 -4.9802 -0.8941 0.3755 C 0 0 0 0 0 0 -3.5115 -1.1552 0.6228 C 0 0 0 0 0 0 -2.5680 -0.3298 0.3372 N 0 0 0 0 0 0 -1.3607 -0.8468 0.7077 N 0 0 0 0 0 0 -1.5050 -2.0643 1.2649 C 0 0 0 0 0 0 -0.6372 -2.8115 1.7203 O 0 0 0 0 0 0 -2.9847 -2.4033 1.2523 C 0 0 2 0 0 0 -3.3206 -3.6720 0.4545 C 0 0 0 0 0 0 -2.6004 -3.8817 -0.8819 C 0 0 0 0 0 0 -4.1880 -4.4804 0.9274 N 0 0 0 0 0 0 -4.5267 -5.7006 0.2146 C 0 0 0 0 0 0 -5.4985 -6.5459 1.0488 C 0 0 0 0 0 0 -5.8375 -7.8423 0.3761 C 0 0 0 0 0 0 -5.4074 -9.1145 0.6840 C 0 0 0 0 0 0 -6.0168 -9.9462 -0.2428 N 0 0 0 0 0 0 -5.9266 -10.9496 -0.3094 H 0 0 0 0 0 0 -6.7598 -9.1768 -1.0416 C 0 0 0 0 0 0 -6.6959 -7.8904 -0.7249 N 0 0 0 0 0 0 -0.1264 -0.1539 0.5090 C 0 0 0 0 0 0 -0.1502 1.0439 -0.0983 N 0 0 0 0 0 0 1.1389 1.5523 -0.1967 C 0 0 0 0 0 0 1.5134 2.7854 -0.7715 C 0 0 0 0 0 0 2.8607 3.1955 -0.8143 C 0 0 0 0 0 0 3.8658 2.3689 -0.2768 C 0 0 0 0 0 0 3.5238 1.1326 0.3034 C 0 0 0 0 0 0 2.1749 0.7334 0.3405 C 0 0 0 0 0 0 1.4778 -0.7425 0.9979 S 0 0 0 0 0 0 -6.9387 1.6933 -0.9469 H 0 0 0 0 0 0 -7.1814 -0.0362 -1.1695 H 0 0 0 0 0 0 -7.3256 0.6764 0.4372 H 0 0 0 0 0 0 -4.8819 1.2752 0.3821 H 0 0 0 0 0 0 -4.7394 0.5698 -1.2100 H 0 0 0 0 0 0 -5.3800 -1.6787 -0.2681 H 0 0 0 0 0 0 -5.5163 -0.9766 1.3215 H 0 0 0 0 0 0 -1.8078 -4.6213 -0.7667 H 0 0 0 0 0 0 -3.2897 -4.2250 -1.6526 H 0 0 0 0 0 0 -2.1542 -2.9601 -1.2546 H 0 0 0 0 0 0 -3.3410 -2.4950 2.2786 H 0 0 0 0 0 0 -5.0005 -5.4733 -0.7426 H 0 0 0 0 0 0 -3.6329 -6.2920 0.0048 H 0 0 0 0 0 0 -5.0627 -6.7403 2.0292 H 0 0 0 0 0 0 -6.4106 -5.9772 1.2324 H 0 0 0 0 0 0 -4.7453 -9.4753 1.4587 H 0 0 0 0 0 0 -7.3519 -9.5584 -1.8613 H 0 0 0 0 0 0 0.7408 3.4167 -1.1823 H 0 0 0 0 0 0 3.1222 4.1453 -1.2598 H 0 0 0 0 0 0 4.9001 2.6854 -0.3101 H 0 0 0 0 0 0 4.2857 0.4896 0.7195 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 M END > ZINC03856091 > 9_R_7_4_10_40 > 34.5767 > 6.13505e-05 > 1 > 9_R_7_4_10_40 > 9_R_7_4_10_40 > ZINC03856091-1360 $$$$ ZINC03856091 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -8.1005 1.3918 -1.5959 C 0 0 0 0 0 0 -6.7104 1.1132 -1.0105 C 0 0 0 0 0 0 -6.5319 -0.3597 -0.5895 C 0 0 0 0 0 0 -5.1830 -0.6547 0.0331 C 0 0 0 0 0 0 -4.1839 0.1470 -0.0525 N 0 0 0 0 0 0 -3.1300 -0.3202 0.6655 N 0 0 0 0 0 0 -3.4196 -1.5025 1.2257 C 0 0 0 0 0 0 -2.6680 -2.2957 1.8099 O 0 0 0 0 0 0 -4.8556 -1.8774 0.8509 C 0 0 2 0 0 0 -4.9556 -3.2897 0.2234 C 0 0 0 0 0 0 -6.1114 -3.6104 -0.6928 C 0 0 0 0 0 0 -3.7843 -5.5097 -0.1212 C 0 0 0 0 0 0 -4.0528 -6.7060 0.8211 C 0 0 0 0 0 0 -3.6820 -8.0497 0.2415 C 0 0 0 0 0 0 -3.1303 -8.4355 -0.9631 C 0 0 0 0 0 0 -3.0054 -9.8033 -0.9329 N 0 0 0 0 0 0 -2.6238 -10.3813 -1.6806 H 0 0 0 0 0 0 -3.4536 -10.2806 0.2323 C 0 0 0 0 0 0 -1.8934 0.3812 0.7835 C 0 0 0 0 0 0 -1.6422 1.3821 -0.0691 N 0 0 0 0 0 0 -0.4075 1.9543 0.2237 C 0 0 0 0 0 0 0.2001 3.0341 -0.4493 C 0 0 0 0 0 0 1.4621 3.5231 -0.0579 C 0 0 0 0 0 0 2.1424 2.9301 1.0224 C 0 0 0 0 0 0 1.5632 1.8498 1.7138 C 0 0 0 0 0 0 0.3019 1.3688 1.3151 C 0 0 0 0 0 0 -0.6426 0.0475 1.9964 S 0 0 0 0 0 0 -8.1947 2.4402 -1.8833 H 0 0 0 0 0 0 -8.2885 0.7924 -2.4873 H 0 0 0 0 0 0 -8.8901 1.1809 -0.8738 H 0 0 0 0 0 0 -6.5511 1.7721 -0.1546 H 0 0 0 0 0 0 -5.9575 1.3898 -1.7515 H 0 0 0 0 0 0 -6.6864 -0.9906 -1.4635 H 0 0 0 0 0 0 -7.3167 -0.6111 0.1251 H 0 0 0 0 0 0 -5.9429 -3.1882 -1.6848 H 0 0 0 0 0 0 -6.2833 -4.6805 -0.7999 H 0 0 0 0 0 0 -7.0359 -3.1909 -0.2926 H 0 0 0 0 0 0 -5.4646 -1.8599 1.7559 H 0 0 0 0 0 0 -4.3597 -5.5921 -1.0430 H 0 0 0 0 0 0 -2.7318 -5.4891 -0.4103 H 0 0 0 0 0 0 -3.4955 -6.5702 1.7497 H 0 0 0 0 0 0 -5.1094 -6.7239 1.0937 H 0 0 0 0 0 0 -2.8120 -7.8673 -1.8325 H 0 0 0 0 0 0 -3.4763 -11.3178 0.5381 H 0 0 0 0 0 0 -0.3194 3.4945 -1.2760 H 0 0 0 0 0 0 1.9080 4.3559 -0.5853 H 0 0 0 0 0 0 3.1107 3.3122 1.3218 H 0 0 0 0 0 0 2.0820 1.3973 2.5469 H 0 0 0 0 0 0 -4.0514 -4.1914 0.5139 N 0 3 0 0 0 0 -3.2989 -3.8605 1.1462 H 0 0 0 0 0 0 -3.8632 -9.2224 0.9451 N 0 3 0 0 0 0 -4.2481 -9.2996 1.8842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 49 2 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 49 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 51 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 44 1 0 0 0 18 51 2 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 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 49 50 1 0 0 0 51 52 1 0 0 0 M CHG 2 49 1 51 1 M END > ZINC03856091 > 9_R_7_4_10_38 > 183.875 > 8.51549e-05 > 1 > 9_R_7_4_10_38 > 9_R_7_4_10_38 > ZINC03856091-1361 $$$$ ZINC03856091 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -8.2965 1.1077 -1.1736 C 0 0 0 0 0 0 -6.8296 0.9085 -0.7725 C 0 0 0 0 0 0 -6.5257 -0.5434 -0.3498 C 0 0 0 0 0 0 -5.0881 -0.7669 0.0728 C 0 0 0 0 0 0 -4.1735 0.1299 -0.0202 N 0 0 0 0 0 0 -3.0122 -0.3109 0.5368 N 0 0 0 0 0 0 -3.1581 -1.5553 1.0178 C 0 0 0 0 0 0 -2.3356 -2.2857 1.5830 O 0 0 0 0 0 0 -4.5706 -2.0308 0.7018 C 0 0 2 0 0 0 -4.5299 -3.3505 -0.0836 C 0 0 0 0 0 0 -5.2844 -3.5033 -1.3845 C 0 0 0 0 0 0 -3.8380 -5.7641 -0.0082 C 0 0 0 0 0 0 -3.6639 -6.7295 1.1710 C 0 0 0 0 0 0 -3.7430 -8.1500 0.7129 C 0 0 0 0 0 0 -2.7931 -9.1462 0.7624 C 0 0 0 0 0 0 -3.4107 -10.2675 0.2287 N 0 0 0 0 0 0 -3.0113 -11.1912 0.1236 H 0 0 0 0 0 0 -4.6552 -9.9201 -0.1076 C 0 0 0 0 0 0 -4.9205 -8.6446 0.1539 N 0 0 0 0 0 0 -1.8263 0.4826 0.5975 C 0 0 0 0 0 0 -1.8208 1.6711 -0.0217 N 0 0 0 0 0 0 -0.5893 2.2934 0.1563 C 0 0 0 0 0 0 -0.2049 3.5550 -0.3434 C 0 0 0 0 0 0 1.0789 4.0803 -0.0956 C 0 0 0 0 0 0 2.0069 3.3422 0.6631 C 0 0 0 0 0 0 1.6535 2.0797 1.1752 C 0 0 0 0 0 0 0.3685 1.5644 0.9219 C 0 0 0 0 0 0 -0.3279 0.0311 1.4357 S 0 0 0 0 0 0 -8.4801 2.1428 -1.4653 H 0 0 0 0 0 0 -8.5700 0.4766 -2.0198 H 0 0 0 0 0 0 -8.9715 0.8768 -0.3487 H 0 0 0 0 0 0 -6.5913 1.5950 0.0423 H 0 0 0 0 0 0 -6.1935 1.1983 -1.6112 H 0 0 0 0 0 0 -6.7843 -1.2057 -1.1737 H 0 0 0 0 0 0 -7.1830 -0.8118 0.4784 H 0 0 0 0 0 0 -5.0694 -2.6658 -2.0500 H 0 0 0 0 0 0 -5.0099 -4.4015 -1.9362 H 0 0 0 0 0 0 -6.3592 -3.5344 -1.2004 H 0 0 0 0 0 0 -5.0988 -2.1979 1.6416 H 0 0 0 0 0 0 -4.7809 -5.9819 -0.5109 H 0 0 0 0 0 0 -3.0283 -5.8945 -0.7281 H 0 0 0 0 0 0 -2.7096 -6.5508 1.6675 H 0 0 0 0 0 0 -4.4389 -6.5486 1.9169 H 0 0 0 0 0 0 -1.7752 -9.1611 1.1297 H 0 0 0 0 0 0 -5.3710 -10.6026 -0.5450 H 0 0 0 0 0 0 -0.9151 4.1232 -0.9244 H 0 0 0 0 0 0 1.3515 5.0508 -0.4875 H 0 0 0 0 0 0 2.9921 3.7496 0.8524 H 0 0 0 0 0 0 2.3616 1.5099 1.7597 H 0 0 0 0 0 0 -3.8351 -4.3410 0.4096 N 0 3 0 0 0 0 -3.1605 -4.1140 1.1526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 50 2 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 50 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 20 28 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03856091 > 9_R_7_4_10_39 > 78.3372 > 8.09116e-05 > 1 > 9_R_7_4_10_39 > 9_R_7_4_10_39 > ZINC03856091-1362 $$$$ ZINC03867968 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.8573 -2.6016 2.3530 C 0 0 0 0 0 0 3.4501 -2.2288 1.8834 C 0 0 0 0 0 0 3.3132 -0.8172 1.9605 O 0 0 0 0 0 0 2.1166 -0.2530 1.5818 C 0 0 0 0 0 0 0.9953 -0.9895 1.1162 C 0 0 0 0 0 0 -0.1981 -0.3318 0.7468 C 0 0 0 0 0 0 -0.2968 1.0708 0.8341 C 0 0 0 0 0 0 0.8356 1.7956 1.3028 C 0 0 0 0 0 0 2.0277 1.1501 1.6728 C 0 0 0 0 0 0 0.4168 3.1140 1.2690 N 0 0 0 0 0 0 0.9202 3.9486 1.5193 H 0 0 0 0 0 0 -0.8442 3.1186 0.8165 C 0 0 0 0 0 0 -1.3483 1.9184 0.5320 N 0 0 0 0 0 0 -1.7029 4.6368 0.6485 S 0 0 0 0 0 0 -3.1985 4.0192 -0.1823 C 0 0 0 0 0 0 -4.1577 5.1425 -0.5923 C 0 0 0 0 0 0 -3.7042 6.0726 -1.2607 O 0 0 0 0 0 0 -5.4679 5.0650 -0.2325 N 0 0 0 0 0 0 -6.1745 3.8085 -0.2764 C 0 0 0 0 0 0 -5.8163 2.7446 -1.1467 C 0 0 0 0 0 0 -6.5265 1.5291 -1.1277 C 0 0 0 0 0 0 -7.6164 1.3616 -0.2550 C 0 0 0 0 0 0 -8.0124 2.4212 0.5804 C 0 0 0 0 0 0 -7.3065 3.6406 0.5519 C 0 0 0 0 0 0 -7.7582 4.7080 1.3432 N 0 0 0 0 0 0 -7.3693 5.9722 1.1770 C 0 0 0 0 0 0 -7.9424 6.8667 1.7940 O 0 0 0 0 0 0 -6.2320 6.2957 0.1675 C 0 0 0 0 0 0 -5.3387 7.3769 0.8551 C 0 0 0 0 0 0 -6.8834 6.9141 -1.0894 C 0 0 0 0 0 0 5.6143 -2.1296 1.7264 H 0 0 0 0 0 0 5.0232 -2.2773 3.3804 H 0 0 0 0 0 0 5.0107 -3.6798 2.3115 H 0 0 0 0 0 0 2.7099 -2.7185 2.5180 H 0 0 0 0 0 0 3.3033 -2.5702 0.8575 H 0 0 0 0 0 0 1.0255 -2.0655 1.0330 H 0 0 0 0 0 0 -1.0473 -0.8950 0.3940 H 0 0 0 0 0 0 2.8775 1.7130 2.0261 H 0 0 0 0 0 0 -2.9017 3.4731 -1.0774 H 0 0 0 0 0 0 -3.6828 3.3147 0.4938 H 0 0 0 0 0 0 -5.0010 2.8402 -1.8486 H 0 0 0 0 0 0 -6.2358 0.7241 -1.7880 H 0 0 0 0 0 0 -8.1608 0.4282 -0.2412 H 0 0 0 0 0 0 -8.8700 2.2949 1.2255 H 0 0 0 0 0 0 -8.5165 4.5509 1.9873 H 0 0 0 0 0 0 -4.6339 7.8431 0.1677 H 0 0 0 0 0 0 -5.9250 8.2049 1.2559 H 0 0 0 0 0 0 -4.7693 6.9572 1.6853 H 0 0 0 0 0 0 -7.5383 6.2009 -1.5915 H 0 0 0 0 0 0 -7.4839 7.7899 -0.8384 H 0 0 0 0 0 0 -6.1315 7.2338 -1.8115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 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 15 16 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 28 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03867968 > -14.5067 > 6.29177e-05 > 1 > ZINC03867968-1363 $$$$ ZINC03867968 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4182 0.4137 0.2567 C 0 0 0 0 0 0 4.2284 -0.1535 1.0326 C 0 0 0 0 0 0 3.0726 0.6021 0.6942 O 0 0 0 0 0 0 1.8697 0.2794 1.2784 C 0 0 0 0 0 0 1.6929 -0.7823 2.2045 C 0 0 0 0 0 0 0.4337 -1.0713 2.7766 C 0 0 0 0 0 0 -0.6293 -0.2632 2.3867 C 0 0 0 0 0 0 -0.4616 0.7914 1.4669 C 0 0 0 0 0 0 0.7738 1.0836 0.9007 C 0 0 0 0 0 0 -1.7141 1.3788 1.3141 N 0 0 0 0 0 0 -1.9732 2.1979 0.7526 H 0 0 0 0 0 0 -2.6214 0.7321 2.0851 C 0 0 0 0 0 0 -4.3349 1.1095 2.2585 S 0 0 0 0 0 0 -4.9676 1.7849 0.6832 C 0 0 0 0 0 0 -4.4135 3.1764 0.3297 C 0 0 0 0 0 0 -3.1869 3.2824 0.2294 O 0 0 0 0 0 0 -5.2689 4.2120 0.1200 N 0 0 0 0 0 0 -6.5031 4.0151 -0.5967 C 0 0 0 0 0 0 -6.6764 3.0087 -1.5839 C 0 0 0 0 0 0 -7.9142 2.8499 -2.2363 C 0 0 0 0 0 0 -8.9901 3.7013 -1.9271 C 0 0 0 0 0 0 -8.8207 4.7302 -0.9836 C 0 0 0 0 0 0 -7.5781 4.8956 -0.3405 C 0 0 0 0 0 0 -7.4058 5.9667 0.5510 N 0 0 0 0 0 0 -6.2166 6.3949 0.9759 C 0 0 0 0 0 0 -6.1418 7.4201 1.6457 O 0 0 0 0 0 0 -4.9375 5.6026 0.5813 C 0 0 0 0 0 0 -3.9966 5.6365 1.8285 C 0 0 0 0 0 0 -4.2508 6.3629 -0.5743 C 0 0 0 0 0 0 5.2512 0.3514 -0.8190 H 0 0 0 0 0 0 5.5879 1.4609 0.5085 H 0 0 0 0 0 0 6.3321 -0.1358 0.4843 H 0 0 0 0 0 0 4.4274 -0.0894 2.1036 H 0 0 0 0 0 0 4.0892 -1.2036 0.7706 H 0 0 0 0 0 0 2.5302 -1.4010 2.4976 H 0 0 0 0 0 0 0.3284 -1.8846 3.4818 H 0 0 0 0 0 0 0.9215 1.8907 0.1964 H 0 0 0 0 0 0 -4.7362 1.0895 -0.1236 H 0 0 0 0 0 0 -6.0531 1.8136 0.7782 H 0 0 0 0 0 0 -5.8693 2.3518 -1.8713 H 0 0 0 0 0 0 -8.0398 2.0786 -2.9837 H 0 0 0 0 0 0 -9.9394 3.5805 -2.4304 H 0 0 0 0 0 0 -9.6442 5.3994 -0.7767 H 0 0 0 0 0 0 -8.2040 6.5333 0.7945 H 0 0 0 0 0 0 -2.9841 5.3032 1.6075 H 0 0 0 0 0 0 -3.8713 6.6477 2.2201 H 0 0 0 0 0 0 -4.3885 5.0292 2.6453 H 0 0 0 0 0 0 -4.8846 6.4002 -1.4616 H 0 0 0 0 0 0 -4.0265 7.3939 -0.2945 H 0 0 0 0 0 0 -3.3102 5.8931 -0.8619 H 0 0 0 0 0 0 -1.9761 -0.2627 2.7485 N 0 3 0 0 0 0 -2.4376 -0.8817 3.4029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 51 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 51 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 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 29 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867968 > 11.8123 > 0.000125562 > 1 > ZINC03867968-1364 $$$$ ZINC03887128 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -9.5068 9.2047 -2.3859 C 0 0 0 0 0 0 -8.0892 8.7435 -2.0298 C 0 0 0 0 0 0 -7.9138 8.7189 -0.5693 N 0 0 0 0 0 0 -7.2964 9.8986 0.0593 C 0 0 0 0 0 0 -5.7792 9.9570 -0.1790 C 0 0 0 0 0 0 -8.1299 7.2422 0.3167 S 0 0 0 0 0 0 -9.0674 6.4072 -0.4485 O 0 0 0 0 0 0 -8.4094 7.6028 1.7146 O 0 0 0 0 0 0 -6.5130 6.4825 0.2379 C 0 0 0 0 0 0 -5.6571 6.5316 1.3551 C 0 0 0 0 0 0 -4.3787 5.9447 1.2789 C 0 0 0 0 0 0 -3.9537 5.3124 0.0895 C 0 0 0 0 0 0 -4.8357 5.2549 -1.0215 C 0 0 0 0 0 0 -6.1143 5.8366 -0.9462 C 0 0 0 0 0 0 -4.4561 4.6082 -2.1330 N 0 0 0 0 0 0 -2.7229 4.7565 0.0175 N 0 0 0 0 0 0 -1.6908 5.3281 -0.8525 C 0 0 0 0 0 0 -0.7084 4.2588 -1.3668 C 0 0 0 0 0 0 -0.1654 3.4520 -0.2743 N 0 0 0 0 0 0 -1.1947 2.8609 0.5794 C 0 0 0 0 0 0 -2.1893 3.9216 1.0948 C 0 0 0 0 0 0 1.1590 3.3044 -0.0323 C 0 0 0 0 0 0 1.6537 2.0076 0.2313 C 0 0 0 0 0 0 3.0203 1.7918 0.4804 C 0 0 0 0 0 0 3.9103 2.8783 0.4722 C 0 0 0 0 0 0 3.4311 4.1772 0.2211 C 0 0 0 0 0 0 2.0538 4.4116 -0.0290 C 0 0 0 0 0 0 1.5396 5.6771 -0.2426 O 0 0 0 0 0 0 2.4185 6.7902 -0.2003 C 0 0 0 0 0 0 -9.7038 10.2096 -2.0123 H 0 0 0 0 0 0 -9.6535 9.2151 -3.4659 H 0 0 0 0 0 0 -10.2546 8.5363 -1.9569 H 0 0 0 0 0 0 -7.3544 9.4002 -2.4946 H 0 0 0 0 0 0 -7.9159 7.7472 -2.4364 H 0 0 0 0 0 0 -7.7710 10.7995 -0.3310 H 0 0 0 0 0 0 -7.5049 9.8902 1.1301 H 0 0 0 0 0 0 -5.5319 10.0108 -1.2387 H 0 0 0 0 0 0 -5.3534 10.8401 0.2979 H 0 0 0 0 0 0 -5.2711 9.0892 0.2383 H 0 0 0 0 0 0 -5.9825 7.0248 2.2594 H 0 0 0 0 0 0 -3.7204 5.9957 2.1331 H 0 0 0 0 0 0 -6.7978 5.7944 -1.7804 H 0 0 0 0 0 0 -3.6036 4.0926 -1.9401 H 0 0 0 0 0 0 -5.1579 4.0559 -2.6006 H 0 0 0 0 0 0 -1.1397 6.0773 -0.2824 H 0 0 0 0 0 0 -2.1372 5.8574 -1.6954 H 0 0 0 0 0 0 0.0864 4.7232 -1.9511 H 0 0 0 0 0 0 -1.2286 3.5914 -2.0545 H 0 0 0 0 0 0 -1.7290 2.1034 0.0047 H 0 0 0 0 0 0 -0.7454 2.3482 1.4309 H 0 0 0 0 0 0 -1.6851 4.5667 1.8158 H 0 0 0 0 0 0 -3.0042 3.4295 1.6279 H 0 0 0 0 0 0 0.9824 1.1620 0.2253 H 0 0 0 0 0 0 3.3833 0.7927 0.6725 H 0 0 0 0 0 0 4.9618 2.7172 0.6619 H 0 0 0 0 0 0 4.1477 4.9829 0.2330 H 0 0 0 0 0 0 2.8954 6.8856 0.7761 H 0 0 0 0 0 0 3.1834 6.7245 -0.9751 H 0 0 0 0 0 0 1.8487 7.7022 -0.3778 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 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 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC03887128 > 14.7052 > 8.16764e-05 > 1 > ZINC03887128-1365 $$$$ ZINC03923819 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -8.8627 -0.3423 2.7416 C 0 0 0 0 0 0 -7.7916 0.3572 3.5800 C 0 0 0 0 0 0 -7.3289 1.4890 2.8577 O 0 0 0 0 0 0 -6.3442 2.2693 3.4227 C 0 0 0 0 0 0 -5.7653 2.0297 4.6912 C 0 0 0 0 0 0 -4.7603 2.8819 5.1829 C 0 0 0 0 0 0 -4.3151 3.9771 4.4163 C 0 0 0 0 0 0 -3.2997 4.8101 4.9294 C 0 0 0 0 0 0 -2.8322 5.9030 4.1785 C 0 0 0 0 0 0 -3.3785 6.1627 2.9086 C 0 0 0 0 0 0 -4.3967 5.3379 2.3853 C 0 0 0 0 0 0 -4.8816 4.2338 3.1394 C 0 0 0 0 0 0 -5.8997 3.3711 2.6672 C 0 0 0 0 0 0 -4.9971 5.7378 0.7295 S 0 0 0 0 0 0 -4.1789 6.8123 0.1470 O 0 0 0 0 0 0 -6.4641 5.8228 0.7339 O 0 0 0 0 0 0 -4.6354 4.3324 -0.2027 N 0 0 0 0 0 0 -3.5230 3.5797 -0.1840 C 0 0 0 0 0 0 -3.6296 2.1900 -0.3894 C 0 0 0 0 0 0 -2.4822 1.3751 -0.3573 C 0 0 0 0 0 0 -1.2079 1.9425 -0.1185 C 0 0 0 0 0 0 -1.1031 3.3375 0.0613 C 0 0 0 0 0 0 -2.2514 4.1507 0.0322 C 0 0 0 0 0 0 -0.0045 1.1880 -0.0915 N 0 0 0 0 0 0 0.1773 -0.1251 0.1337 C 0 0 0 0 0 0 -0.7375 -0.9075 0.3831 O 0 0 0 0 0 0 1.6310 -0.6587 0.0931 C 0 0 0 0 0 0 1.7214 -1.7490 -0.9936 C 0 0 0 0 0 0 2.6687 0.4473 -0.2174 C 0 0 0 0 0 0 1.9624 -1.2859 1.4624 C 0 0 0 0 0 0 -8.4570 -0.6670 1.7833 H 0 0 0 0 0 0 -9.2509 -1.2208 3.2571 H 0 0 0 0 0 0 -9.6996 0.3272 2.5416 H 0 0 0 0 0 0 -6.9694 -0.3333 3.7746 H 0 0 0 0 0 0 -8.2169 0.6638 4.5369 H 0 0 0 0 0 0 -6.0742 1.1994 5.3073 H 0 0 0 0 0 0 -4.3293 2.6845 6.1536 H 0 0 0 0 0 0 -2.8726 4.6133 5.9026 H 0 0 0 0 0 0 -2.0540 6.5399 4.5740 H 0 0 0 0 0 0 -3.0158 6.9990 2.3288 H 0 0 0 0 0 0 -6.3682 3.5308 1.7096 H 0 0 0 0 0 0 -5.4670 3.8891 -0.5567 H 0 0 0 0 0 0 -4.5914 1.7294 -0.5628 H 0 0 0 0 0 0 -2.6038 0.3153 -0.5242 H 0 0 0 0 0 0 -0.1417 3.8000 0.2287 H 0 0 0 0 0 0 -2.1425 5.2170 0.1676 H 0 0 0 0 0 0 0.8491 1.7086 -0.2081 H 0 0 0 0 0 0 1.4790 -1.3506 -1.9797 H 0 0 0 0 0 0 2.7223 -2.1775 -1.0483 H 0 0 0 0 0 0 1.0286 -2.5693 -0.7972 H 0 0 0 0 0 0 2.6685 1.2311 0.5416 H 0 0 0 0 0 0 3.6780 0.0349 -0.2439 H 0 0 0 0 0 0 2.4919 0.9101 -1.1896 H 0 0 0 0 0 0 1.2767 -2.0990 1.7075 H 0 0 0 0 0 0 2.9715 -1.6980 1.4798 H 0 0 0 0 0 0 1.8921 -0.5512 2.2655 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 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 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03923819 > -5.22605 > 8.8702e-05 > 1 > ZINC03923819-1366 $$$$ ZINC03923837 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.2471 9.8583 -5.5377 C 0 0 0 0 0 0 3.8388 9.7203 -4.1499 C 0 0 0 0 0 0 5.2243 9.8794 -3.9406 C 0 0 0 0 0 0 5.7621 9.7303 -2.6473 C 0 0 0 0 0 0 4.9201 9.4126 -1.5638 C 0 0 0 0 0 0 3.5356 9.2450 -1.7701 C 0 0 0 0 0 0 2.9973 9.4186 -3.0606 C 0 0 0 0 0 0 2.7204 8.9353 -0.7476 N 0 0 0 0 0 0 2.4400 7.7421 -0.1759 C 0 0 0 0 0 0 3.4918 6.8314 0.0625 C 0 0 0 0 0 0 3.2131 5.5914 0.6618 C 0 0 0 0 0 0 1.9776 5.2185 1.0443 N 0 0 0 0 0 0 0.9689 6.0880 0.8234 C 0 0 0 0 0 0 1.1350 7.3489 0.2214 C 0 0 0 0 0 0 -0.3521 8.3460 0.0100 S 0 0 0 0 0 0 -1.1824 8.2279 1.2182 O 0 0 0 0 0 0 -0.0148 9.6742 -0.5282 O 0 0 0 0 0 0 -1.2932 7.5718 -1.2133 N 0 0 0 0 0 0 -0.9192 7.2095 -2.4915 C 0 0 0 0 0 0 0.3261 7.1168 -2.8380 N 0 0 0 0 0 0 0.6109 6.7808 -4.0923 C 0 0 0 0 0 0 0.8375 6.5079 -5.1919 N 0 0 0 0 0 0 -2.0431 6.9649 -3.2841 N 0 0 0 0 0 0 -2.4593 7.9724 -4.2603 C 0 0 0 0 0 0 -3.8392 8.5574 -3.9220 C 0 0 0 0 0 0 -5.0108 7.6505 -4.3298 C 0 0 0 0 0 0 -4.9729 6.2385 -3.7208 C 0 0 0 0 0 0 -3.7977 5.3907 -4.2392 C 0 0 0 0 0 0 -2.4876 5.5789 -3.4512 C 0 0 0 0 0 0 2.6040 9.0054 -5.7605 H 0 0 0 0 0 0 2.6487 10.7668 -5.6055 H 0 0 0 0 0 0 4.0248 9.9007 -6.3005 H 0 0 0 0 0 0 5.8791 10.1130 -4.7679 H 0 0 0 0 0 0 6.8224 9.8551 -2.4859 H 0 0 0 0 0 0 5.3401 9.3011 -0.5751 H 0 0 0 0 0 0 1.9371 9.2979 -3.2273 H 0 0 0 0 0 0 1.8798 9.5031 -0.8193 H 0 0 0 0 0 0 4.5074 7.0633 -0.2177 H 0 0 0 0 0 0 4.0066 4.8819 0.8446 H 0 0 0 0 0 0 -0.0109 5.7573 1.1349 H 0 0 0 0 0 0 -2.2706 7.6173 -0.9914 H 0 0 0 0 0 0 -1.7306 8.7862 -4.2691 H 0 0 0 0 0 0 -2.4392 7.5602 -5.2701 H 0 0 0 0 0 0 -3.9499 9.5062 -4.4488 H 0 0 0 0 0 0 -3.8964 8.8010 -2.8606 H 0 0 0 0 0 0 -5.0464 7.5740 -5.4176 H 0 0 0 0 0 0 -5.9435 8.1358 -4.0391 H 0 0 0 0 0 0 -5.9023 5.7349 -3.9904 H 0 0 0 0 0 0 -4.9640 6.2844 -2.6312 H 0 0 0 0 0 0 -3.6361 5.5730 -5.3025 H 0 0 0 0 0 0 -4.0713 4.3369 -4.1716 H 0 0 0 0 0 0 -1.6947 5.0102 -3.9408 H 0 0 0 0 0 0 -2.6054 5.1357 -2.4611 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 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 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 3 0 0 0 23 29 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03923837 > -0.38409 > 9.958e-05 > 1 > ZINC03923837-1367 $$$$ ZINC03930357 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4797 12.0648 2.7849 C 0 0 0 0 0 0 -1.3979 10.5394 2.9119 C 0 0 0 0 0 0 -1.4316 9.8338 1.5486 C 0 0 0 0 0 0 -1.3496 8.3055 1.6746 C 0 0 0 0 0 0 -1.3829 7.5987 0.3121 C 0 0 0 0 0 0 -1.3005 6.0916 0.4501 C 0 0 0 0 0 0 -2.4777 5.3235 0.5506 C 0 0 0 0 0 0 -2.4012 3.9197 0.6330 C 0 0 0 0 0 0 -1.1490 3.2657 0.6094 C 0 0 0 0 0 0 0.0298 4.0462 0.5414 C 0 0 0 0 0 0 -0.0463 5.4496 0.4558 C 0 0 0 0 0 0 -1.1031 1.7741 0.6671 C 0 0 0 0 0 0 -1.9732 1.1354 1.2671 O 0 0 0 0 0 0 0.0643 1.0723 0.0572 C 0 0 0 0 0 0 0.6814 0.0421 0.8022 C 0 0 0 0 0 0 1.7948 -0.6516 0.2891 C 0 0 0 0 0 0 2.2909 -0.3226 -0.9866 C 0 0 0 0 0 0 1.6717 0.6792 -1.7561 C 0 0 0 0 0 0 0.5561 1.3890 -1.2355 C 0 0 0 0 0 0 -0.0572 2.3636 -1.9900 O 0 0 0 0 0 0 0.7461 2.9085 -3.0378 C 0 0 1 0 0 0 1.5590 3.4727 -2.5775 H 0 0 0 0 0 0 1.3386 1.7405 -3.8400 C 0 0 0 0 0 0 2.1836 0.9480 -3.0051 O 0 0 0 0 0 0 -0.0866 3.8040 -3.9095 C 0 0 0 0 0 0 -1.6701 4.5606 -5.0768 N 0 0 0 0 0 0 -0.6043 5.3522 -5.2428 N 0 0 0 0 0 0 0.4227 4.8853 -4.5213 N 0 0 0 0 0 0 2.4538 -1.7434 1.1057 C 0 0 0 0 0 0 -1.4537 12.5392 3.7661 H 0 0 0 0 0 0 -0.6445 12.4571 2.2037 H 0 0 0 0 0 0 -2.4033 12.3703 2.2922 H 0 0 0 0 0 0 -2.2250 10.1842 3.5281 H 0 0 0 0 0 0 -0.4825 10.2704 3.4405 H 0 0 0 0 0 0 -0.6045 10.1897 0.9323 H 0 0 0 0 0 0 -2.3469 10.1037 1.0198 H 0 0 0 0 0 0 -2.1767 7.9431 2.2865 H 0 0 0 0 0 0 -0.4338 8.0297 2.1989 H 0 0 0 0 0 0 -0.5579 7.9406 -0.3147 H 0 0 0 0 0 0 -2.2960 7.8547 -0.2272 H 0 0 0 0 0 0 -3.4442 5.8053 0.5376 H 0 0 0 0 0 0 -3.3116 3.3393 0.6830 H 0 0 0 0 0 0 1.0007 3.5739 0.5244 H 0 0 0 0 0 0 0.8606 6.0297 0.3685 H 0 0 0 0 0 0 0.2947 -0.2085 1.7804 H 0 0 0 0 0 0 3.1426 -0.8460 -1.3950 H 0 0 0 0 0 0 0.5445 1.1221 -4.2610 H 0 0 0 0 0 0 1.9269 2.1196 -4.6758 H 0 0 0 0 0 0 3.2217 -1.3177 1.7518 H 0 0 0 0 0 0 1.7217 -2.2557 1.7306 H 0 0 0 0 0 0 2.9208 -2.4858 0.4579 H 0 0 0 0 0 0 -1.3646 3.5579 -4.2423 N 0 5 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 28 2 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03930357 > 21_R_20_23_25_22 > 43.9927 > 8.54024e-05 > 1 > 21_R_20_23_25_22 > 21_R_20_23_25_22 > ZINC03930357-1368 $$$$ ZINC03936622 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -3.3753 0.4586 -7.2239 C 0 0 0 0 0 0 -3.7269 1.5407 -6.3949 C 0 0 0 0 0 0 -3.0714 2.7823 -6.5090 C 0 0 0 0 0 0 -2.0476 2.9270 -7.4781 C 0 0 0 0 0 0 -1.6947 1.8461 -8.3094 C 0 0 0 0 0 0 -2.3574 0.6083 -8.1871 C 0 0 0 0 0 0 -1.9759 -0.5512 -9.0898 C 0 0 0 0 0 0 -2.5658 -0.4200 -10.5071 C 0 0 1 0 0 0 -2.2783 0.5324 -10.9527 H 0 0 0 0 0 0 -2.0836 -1.5441 -11.4387 C 0 0 0 0 0 0 -0.8933 -1.7715 -11.6310 O 0 0 0 0 0 0 -3.0671 -2.2433 -12.0116 N 0 0 0 0 0 0 -4.2989 -1.8869 -11.6729 C 0 0 0 0 0 0 -5.3030 -2.4389 -12.1099 O 0 0 0 0 0 0 -4.3665 -0.5639 -10.5410 S 0 0 0 0 0 0 -3.4835 3.7830 -5.6573 O 0 0 0 0 0 0 -2.7920 5.0249 -5.6901 C 0 0 0 0 0 0 -3.3695 5.9487 -4.6121 C 0 0 0 0 0 0 -2.8935 5.5288 -3.3439 O 0 0 0 0 0 0 -3.4112 6.3895 -2.3713 N 0 0 0 0 0 0 -3.1432 6.0272 -1.1811 C 0 0 0 0 0 0 -3.6051 6.8505 0.0115 C 0 0 0 0 0 0 -3.0928 6.1369 1.2802 C 0 0 0 0 0 0 -2.3727 4.9253 0.7533 C 0 0 0 0 0 0 -2.4028 4.8609 -0.6500 C 0 0 0 0 0 0 -1.7827 3.7836 -1.3308 C 0 0 0 0 0 0 -1.1470 2.8099 -0.5386 C 0 0 0 0 0 0 -1.1223 2.8867 0.8434 C 0 0 0 0 0 0 -1.7328 3.9436 1.5410 C 0 0 0 0 0 0 -0.4472 1.8221 1.3453 O 0 0 0 0 0 0 -0.0441 1.0636 0.2338 C 0 0 0 0 0 0 -0.4873 1.6938 -0.9401 O 0 0 0 0 0 0 -3.8942 -0.4826 -7.1150 H 0 0 0 0 0 0 -4.5075 1.4205 -5.6580 H 0 0 0 0 0 0 -1.5167 3.8577 -7.6041 H 0 0 0 0 0 0 -0.9107 1.9728 -9.0420 H 0 0 0 0 0 0 -0.8865 -0.5951 -9.1433 H 0 0 0 0 0 0 -2.2895 -1.4913 -8.6333 H 0 0 0 0 0 0 -2.8875 -2.9996 -12.6487 H 0 0 0 0 0 0 -2.9312 5.4863 -6.6687 H 0 0 0 0 0 0 -1.7217 4.8892 -5.5270 H 0 0 0 0 0 0 -4.4604 5.9394 -4.6487 H 0 0 0 0 0 0 -3.0412 6.9724 -4.8004 H 0 0 0 0 0 0 -4.6933 6.9165 0.0083 H 0 0 0 0 0 0 -3.2042 7.8615 -0.0633 H 0 0 0 0 0 0 -3.9131 5.8367 1.9331 H 0 0 0 0 0 0 -2.4068 6.7669 1.8473 H 0 0 0 0 0 0 -1.7888 3.6932 -2.4059 H 0 0 0 0 0 0 -1.7104 3.9940 2.6194 H 0 0 0 0 0 0 -0.4761 0.0641 0.2965 H 0 0 0 0 0 0 1.0436 0.9862 0.2182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 16 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 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 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 39 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03936622 > 8_S_15_10_7_9 > 9.9938 > 8.2839e-05 > 1 > 8_S_15_10_7_9 > 8_S_15_10_7_9 > ZINC03936622-1369 $$$$ ZINC03937946 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 4.1210 1.9804 3.3768 C 0 0 0 0 0 0 3.1238 1.5649 2.3481 C 0 0 0 0 0 0 1.8900 0.9903 2.5145 C 0 0 0 0 0 0 1.3355 0.7903 1.2031 C 0 0 0 0 0 0 2.2844 1.2647 0.2512 C 0 0 0 0 0 0 3.3548 1.7271 0.9915 N 0 0 0 0 0 0 4.2006 2.1303 0.6162 H 0 0 0 0 0 0 2.0473 1.2091 -1.1330 C 0 0 0 0 0 0 0.8339 0.6716 -1.6011 C 0 0 0 0 0 0 -0.1280 0.1998 -0.6859 C 0 0 0 0 0 0 0.1249 0.2534 0.7038 C 0 0 0 0 0 0 -0.8011 -0.2183 1.5755 F 0 0 0 0 0 0 -1.3021 -0.3268 -1.1599 O 0 0 0 0 0 0 -2.4724 0.3468 -0.9012 C 0 0 0 0 0 0 -3.6613 -0.3296 -0.5420 C 0 0 0 0 0 0 -3.8620 -1.7242 -0.3739 C 0 0 0 0 0 0 -5.2520 -1.6871 -0.0224 C 0 0 0 0 0 0 -5.7814 -0.4061 0.0091 C 0 0 0 0 0 0 -4.7611 0.4647 -0.3225 N 0 0 0 0 0 0 -4.8449 1.7909 -0.4060 N 0 0 0 0 0 0 -3.6491 2.3369 -0.7563 C 0 0 0 0 0 0 -2.4726 1.7026 -1.0136 N 0 0 0 0 0 0 -5.9401 -2.8468 0.2485 O 0 0 0 0 0 0 -7.3056 -2.7208 0.6101 C 0 0 0 0 0 0 -7.8691 -4.1209 0.8684 C 0 0 0 0 0 0 -9.3485 -4.0988 1.2736 C 0 0 0 0 0 0 -9.9366 -5.8033 1.5477 S 0 0 0 0 0 0 -9.9026 -6.5047 0.2598 O 0 0 0 0 0 0 -9.2213 -6.3469 2.7072 O 0 0 0 0 0 0 -11.6771 -5.5642 2.0167 C 0 0 0 0 0 0 -2.9192 -2.8887 -0.5104 C 0 0 0 0 0 0 5.0616 1.4441 3.2485 H 0 0 0 0 0 0 4.3258 3.0494 3.3136 H 0 0 0 0 0 0 3.7542 1.7714 4.3824 H 0 0 0 0 0 0 1.4040 0.7278 3.4429 H 0 0 0 0 0 0 2.7831 1.5747 -1.8331 H 0 0 0 0 0 0 0.6292 0.6229 -2.6609 H 0 0 0 0 0 0 -6.7600 -0.0067 0.2285 H 0 0 0 0 0 0 -3.6317 3.4131 -0.8449 H 0 0 0 0 0 0 -7.4004 -2.1083 1.5083 H 0 0 0 0 0 0 -7.8635 -2.2365 -0.1932 H 0 0 0 0 0 0 -7.7462 -4.7327 -0.0267 H 0 0 0 0 0 0 -7.2853 -4.6096 1.6500 H 0 0 0 0 0 0 -9.4891 -3.5427 2.1982 H 0 0 0 0 0 0 -9.9593 -3.6559 0.4897 H 0 0 0 0 0 0 -12.2095 -5.0816 1.2005 H 0 0 0 0 0 0 -12.1082 -6.5470 2.1999 H 0 0 0 0 0 0 -11.7290 -4.9707 2.9264 H 0 0 0 0 0 0 -2.0740 -2.7692 0.1678 H 0 0 0 0 0 0 -3.4275 -3.8224 -0.2692 H 0 0 0 0 0 0 -2.5407 -2.9522 -1.5303 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 8 2 0 0 0 6 7 1 0 0 0 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 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 22 2 0 0 0 14 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 38 1 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 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 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC03937946 > -42.2214 > 0.000105747 > 1 > ZINC03937946-1370 $$$$ ZINC03938237 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.5414 -6.7755 -1.2019 C 0 0 0 0 0 0 -0.3000 -5.4999 -1.0669 C 0 0 0 0 0 0 0.5050 -4.2247 -1.3488 C 0 0 0 0 0 0 -0.5536 -2.7338 -1.1793 S 0 0 0 0 0 0 -1.0421 -2.6450 0.2047 O 0 0 0 0 0 0 -1.4765 -2.6636 -2.3215 O 0 0 0 0 0 0 0.5820 -1.4467 -1.3850 N 0 0 0 0 0 0 0.4107 -0.1108 -1.0458 C 0 0 0 0 0 0 -0.6259 0.6368 -0.4553 C 0 0 0 0 0 0 -0.4516 2.0189 -0.2542 C 0 0 0 0 0 0 0.7460 2.6566 -0.6458 C 0 0 0 0 0 0 1.7767 1.8875 -1.2305 C 0 0 0 0 0 0 1.6325 0.4972 -1.4435 C 0 0 0 0 0 0 2.4265 -0.5619 -1.9889 C 0 0 0 0 0 0 1.7963 -1.7110 -1.9506 N 0 0 0 0 0 0 0.9354 4.1013 -0.4353 C 0 0 0 0 0 0 1.9472 4.5313 0.4494 C 0 0 0 0 0 0 2.1721 5.9003 0.7022 C 0 0 0 0 0 0 1.3827 6.8608 0.0322 C 0 0 0 0 0 0 0.3748 6.4483 -0.8585 C 0 0 0 0 0 0 0.1474 5.0768 -1.0974 C 0 0 0 0 0 0 -0.9317 4.6739 -2.0882 C 0 0 0 0 0 0 3.2677 6.3117 1.6416 C 0 0 0 0 0 0 4.2991 5.6505 1.7448 O 0 0 0 0 0 0 3.0041 7.3945 2.3839 N 0 0 0 0 0 0 3.8738 7.9565 3.3652 C 0 0 0 0 0 0 3.2449 8.5911 4.5878 C 0 0 0 0 0 0 3.8719 9.4614 3.5331 C 0 0 0 0 0 0 -0.0616 -7.6606 -0.9959 H 0 0 0 0 0 0 0.9458 -6.8801 -2.2093 H 0 0 0 0 0 0 1.3773 -6.7765 -0.5016 H 0 0 0 0 0 0 -0.7231 -5.4464 -0.0624 H 0 0 0 0 0 0 -1.1492 -5.5483 -1.7506 H 0 0 0 0 0 0 0.9101 -4.2107 -2.3591 H 0 0 0 0 0 0 1.3309 -4.1046 -0.6505 H 0 0 0 0 0 0 -1.5412 0.1488 -0.1524 H 0 0 0 0 0 0 -1.2386 2.5985 0.2075 H 0 0 0 0 0 0 2.6946 2.3746 -1.5244 H 0 0 0 0 0 0 3.4239 -0.5117 -2.4019 H 0 0 0 0 0 0 2.5598 3.7946 0.9511 H 0 0 0 0 0 0 1.5533 7.9174 0.1791 H 0 0 0 0 0 0 -0.2175 7.1936 -1.3698 H 0 0 0 0 0 0 -1.8140 4.3100 -1.5622 H 0 0 0 0 0 0 -1.2326 5.5157 -2.7120 H 0 0 0 0 0 0 -0.5745 3.8846 -2.7506 H 0 0 0 0 0 0 2.1009 7.8189 2.2514 H 0 0 0 0 0 0 4.8305 7.4579 3.5231 H 0 0 0 0 0 0 2.1591 8.5949 4.6646 H 0 0 0 0 0 0 3.7748 8.4869 5.5330 H 0 0 0 0 0 0 4.8202 9.9384 3.7747 H 0 0 0 0 0 0 3.2061 10.0488 2.9036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 16 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 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 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03938237 > 21.3979 > 6.87987e-05 > 1 > ZINC03938237-1371 $$$$ ZINC03938238 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.2721 8.0002 -2.6557 C 0 0 0 0 0 0 -0.9032 6.7538 -2.0219 C 0 0 0 0 0 0 0.1291 5.6683 -1.6910 C 0 0 0 0 0 0 -0.6820 4.2067 -0.9305 S 0 0 0 0 0 0 -1.6248 3.6223 -1.8956 O 0 0 0 0 0 0 -1.0999 4.5431 0.4382 O 0 0 0 0 0 0 0.6277 3.0879 -0.7830 N 0 0 0 0 0 0 0.5439 1.7222 -0.5454 C 0 0 0 0 0 0 -0.5137 0.8105 -0.3659 C 0 0 0 0 0 0 -0.2231 -0.5474 -0.1375 C 0 0 0 0 0 0 1.1149 -0.9964 -0.0804 C 0 0 0 0 0 0 2.1618 -0.0667 -0.2695 C 0 0 0 0 0 0 1.9016 1.3035 -0.5028 C 0 0 0 0 0 0 2.6738 2.4882 -0.7266 C 0 0 0 0 0 0 1.9108 3.5415 -0.8917 N 0 0 0 0 0 0 1.4252 -2.4165 0.1545 C 0 0 0 0 0 0 2.0915 -3.1394 -0.8581 C 0 0 0 0 0 0 2.4053 -4.5054 -0.7027 C 0 0 0 0 0 0 2.0666 -5.1539 0.5038 C 0 0 0 0 0 0 1.4097 -4.4473 1.5252 C 0 0 0 0 0 0 1.0887 -3.0820 1.3617 C 0 0 0 0 0 0 0.4014 -2.3426 2.4996 C 0 0 0 0 0 0 1.0914 -5.0935 2.6718 F 0 0 0 0 0 0 3.1287 -5.2319 -1.7965 C 0 0 0 0 0 0 3.9352 -4.6480 -2.5173 O 0 0 0 0 0 0 2.7843 -6.5160 -1.9575 N 0 0 0 0 0 0 3.3145 -7.3949 -2.9485 C 0 0 0 0 0 0 2.3917 -8.4463 -3.5281 C 0 0 0 0 0 0 3.4866 -8.8536 -2.5804 C 0 0 0 0 0 0 -1.0330 8.7497 -2.8765 H 0 0 0 0 0 0 0.4579 8.4592 -1.9882 H 0 0 0 0 0 0 0.2327 7.7581 -3.5916 H 0 0 0 0 0 0 -1.6569 6.3434 -2.6959 H 0 0 0 0 0 0 -1.4336 7.0362 -1.1109 H 0 0 0 0 0 0 0.8781 6.0177 -0.9825 H 0 0 0 0 0 0 0.6439 5.3140 -2.5820 H 0 0 0 0 0 0 -1.5376 1.1531 -0.4123 H 0 0 0 0 0 0 -1.0309 -1.2540 -0.0077 H 0 0 0 0 0 0 3.1854 -0.4089 -0.2317 H 0 0 0 0 0 0 3.7485 2.5938 -0.7686 H 0 0 0 0 0 0 2.3614 -2.6371 -1.7777 H 0 0 0 0 0 0 2.3187 -6.1906 0.6702 H 0 0 0 0 0 0 -0.6696 -2.2721 2.3121 H 0 0 0 0 0 0 0.5445 -2.8536 3.4518 H 0 0 0 0 0 0 0.8014 -1.3345 2.6109 H 0 0 0 0 0 0 2.0720 -6.8749 -1.3432 H 0 0 0 0 0 0 4.0582 -6.9821 -3.6306 H 0 0 0 0 0 0 1.3672 -8.4903 -3.1631 H 0 0 0 0 0 0 2.5189 -8.6978 -4.5797 H 0 0 0 0 0 0 4.3441 -9.3771 -2.9997 H 0 0 0 0 0 0 3.1953 -9.1706 -1.5807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03938238 > 13.677 > 7.49241e-05 > 1 > ZINC03938238-1372 $$$$ ZINC03942442 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.7938 3.5583 0.4341 C 0 0 0 0 0 0 1.8688 2.5258 0.0287 C 0 0 2 0 0 0 2.8532 2.4452 1.1017 N 0 0 0 0 0 0 3.9473 3.2205 1.1782 C 0 0 0 0 0 0 4.6356 3.3700 2.3972 C 0 0 0 0 0 0 5.7838 4.1995 2.4849 C 0 0 0 0 0 0 6.2317 4.8814 1.3231 C 0 0 0 0 0 0 5.5370 4.7102 0.1059 C 0 0 0 0 0 0 4.3975 3.8844 0.0240 C 0 0 0 0 0 0 3.6861 3.6806 -1.2839 C 0 0 0 0 0 0 4.1666 4.1297 -2.3295 O 0 0 0 0 0 0 2.5186 2.9887 -1.2301 N 0 0 0 0 0 0 1.7760 2.7715 -2.4811 C 0 0 0 0 0 0 7.3992 5.7612 1.3421 C 0 0 0 0 0 0 8.3567 6.0366 0.3973 C 0 0 0 0 0 0 9.2376 6.9723 0.9229 N 0 0 0 0 0 0 8.7704 7.2180 2.1443 C 0 0 0 0 0 0 7.6467 6.5224 2.4554 O 0 0 0 0 0 0 6.5049 4.3621 3.6517 O 0 0 0 0 0 0 6.0571 3.7101 4.8305 C 0 0 0 0 0 0 1.3101 1.1166 -0.1623 C 0 0 0 0 0 0 0.0385 0.7119 0.0207 C 0 0 0 0 0 0 -0.5123 -0.5952 -0.1575 C 0 0 0 0 0 0 -1.8153 -0.9709 0.0464 C 0 0 0 0 0 0 -2.0509 -2.3545 -0.2207 C 0 0 0 0 0 0 -0.9112 -3.0086 -0.6257 C 0 0 0 0 0 0 0.4651 -1.9429 -0.6861 S 0 0 0 0 0 0 -3.3548 -2.9950 -0.0781 C 0 0 0 0 0 0 -4.3756 -2.4101 0.2855 O 0 0 0 0 0 0 -3.3362 -4.3062 -0.3865 O 0 0 0 0 0 0 -4.5337 -5.0581 -0.2943 C 0 0 0 0 0 0 0.3177 3.2947 1.3790 H 0 0 0 0 0 0 1.2273 4.5511 0.5622 H 0 0 0 0 0 0 0.0098 3.6475 -0.3184 H 0 0 0 0 0 0 2.5406 1.9976 1.9526 H 0 0 0 0 0 0 4.2663 2.8373 3.2588 H 0 0 0 0 0 0 5.8792 5.2220 -0.7824 H 0 0 0 0 0 0 1.7720 3.6678 -3.1037 H 0 0 0 0 0 0 2.2402 1.9677 -3.0531 H 0 0 0 0 0 0 0.7321 2.5078 -2.3147 H 0 0 0 0 0 0 8.4773 5.6394 -0.6003 H 0 0 0 0 0 0 9.2169 7.9099 2.8433 H 0 0 0 0 0 0 6.7255 3.9609 5.6540 H 0 0 0 0 0 0 5.0543 4.0354 5.1105 H 0 0 0 0 0 0 6.0696 2.6254 4.7159 H 0 0 0 0 0 0 2.0415 0.3890 -0.4843 H 0 0 0 0 0 0 -0.6848 1.4449 0.3422 H 0 0 0 0 0 0 -2.6071 -0.3123 0.3749 H 0 0 0 0 0 0 -0.8023 -4.0504 -0.8908 H 0 0 0 0 0 0 -5.2973 -4.6559 -0.9614 H 0 0 0 0 0 0 -4.3455 -6.0938 -0.5765 H 0 0 0 0 0 0 -4.9217 -5.0474 0.7252 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 12 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03942442 > 2_S_12_3_21_1 > 7.24443 > 5.7317e-05 > 1 > 2_S_12_3_21_1 > 2_S_12_3_21_1 > ZINC03942442-1373 $$$$ ZINC03955952 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.3427 -2.7698 -0.1373 C 0 0 0 0 0 0 1.2665 -1.9808 0.5977 O 0 0 0 0 0 0 1.3702 -0.6427 0.2882 C 0 0 0 0 0 0 2.3048 0.1117 1.0225 C 0 0 0 0 0 0 2.4809 1.4866 0.7769 C 0 0 0 0 0 0 1.7185 2.1360 -0.2226 C 0 0 0 0 0 0 0.7760 1.3844 -0.9549 C 0 0 0 0 0 0 0.6024 0.0090 -0.7071 C 0 0 0 0 0 0 1.8209 3.5210 -0.5256 N 0 0 0 0 0 0 2.7314 4.4202 -0.1277 C 0 0 0 0 0 0 3.7697 4.1671 0.4760 O 0 0 0 0 0 0 2.4449 5.6430 -0.5967 N 0 0 0 0 0 0 1.3124 6.4519 -0.1498 C 0 0 0 0 0 0 2.0831 7.6709 -0.6696 C 0 0 0 0 0 0 3.3291 6.7989 -0.4674 C 0 0 0 0 0 0 1.7706 8.0959 -2.1126 C 0 0 0 0 0 0 2.7464 9.1600 -2.6440 C 0 0 0 0 0 0 2.8146 10.3295 -1.7488 N 0 0 0 0 0 0 2.9795 10.0308 -0.3145 C 0 0 0 0 0 0 1.9841 8.9568 0.1536 C 0 0 0 0 0 0 3.5243 11.7828 -2.3635 S 0 0 0 0 0 0 3.0608 11.9421 -3.7497 O 0 0 0 0 0 0 3.2951 12.8369 -1.3645 O 0 0 0 0 0 0 5.2722 11.3853 -2.3860 C 0 0 0 0 0 0 6.0632 11.6517 -1.2511 C 0 0 0 0 0 0 7.4344 11.3249 -1.2644 C 0 0 0 0 0 0 8.0068 10.7372 -2.4113 C 0 0 0 0 0 0 7.2126 10.4777 -3.5472 C 0 0 0 0 0 0 5.8411 10.8036 -3.5361 C 0 0 0 0 0 0 -0.6802 -2.4165 -0.0006 H 0 0 0 0 0 0 0.5841 -2.7790 -1.2010 H 0 0 0 0 0 0 0.3859 -3.7990 0.2189 H 0 0 0 0 0 0 2.8955 -0.3717 1.7867 H 0 0 0 0 0 0 3.2063 2.0185 1.3740 H 0 0 0 0 0 0 0.1770 1.8547 -1.7206 H 0 0 0 0 0 0 -0.1278 -0.5243 -1.2954 H 0 0 0 0 0 0 1.1088 3.8989 -1.1257 H 0 0 0 0 0 0 0.3758 6.2627 -0.6759 H 0 0 0 0 0 0 1.1660 6.4436 0.9333 H 0 0 0 0 0 0 3.7880 6.8946 0.5200 H 0 0 0 0 0 0 4.0788 6.8838 -1.2545 H 0 0 0 0 0 0 1.7955 7.2337 -2.7803 H 0 0 0 0 0 0 0.7529 8.4839 -2.1784 H 0 0 0 0 0 0 2.4258 9.4806 -3.6364 H 0 0 0 0 0 0 3.7460 8.7405 -2.7598 H 0 0 0 0 0 0 2.8295 10.9418 0.2668 H 0 0 0 0 0 0 4.0044 9.7059 -0.1320 H 0 0 0 0 0 0 0.9716 9.3610 0.1058 H 0 0 0 0 0 0 2.1643 8.7462 1.2085 H 0 0 0 0 0 0 5.6118 12.1058 -0.3808 H 0 0 0 0 0 0 8.0468 11.5275 -0.3972 H 0 0 0 0 0 0 9.0589 10.4887 -2.4213 H 0 0 0 0 0 0 7.6553 10.0322 -4.4267 H 0 0 0 0 0 0 5.2211 10.6139 -4.4005 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 20 1 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 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03955952 > 19.4756 > 5.83924e-05 > 1 > ZINC03955952-1374 $$$$ ZINC03956346 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.7872 16.1021 1.8907 C 0 0 0 0 0 0 3.5491 16.0754 0.4911 O 0 0 0 0 0 0 3.5665 14.8555 -0.1483 C 0 0 0 0 0 0 3.3519 14.8627 -1.5406 C 0 0 0 0 0 0 3.3506 13.6625 -2.2776 C 0 0 0 0 0 0 3.5467 12.4265 -1.6276 C 0 0 0 0 0 0 3.7892 12.4147 -0.2354 C 0 0 0 0 0 0 3.7909 13.6161 0.5010 C 0 0 0 0 0 0 3.5711 11.1552 -2.4322 C 0 0 0 0 0 0 4.3039 11.1015 -3.4196 O 0 0 0 0 0 0 2.7967 10.1130 -2.0332 N 0 0 0 0 0 0 1.6637 10.2052 -1.0954 C 0 0 0 0 0 0 0.3581 9.7337 -1.7618 C 0 0 0 0 0 0 0.4546 8.3094 -2.3154 C 0 0 0 0 0 0 1.6446 8.3047 -3.2894 C 0 0 0 0 0 0 2.9509 8.7753 -2.6263 C 0 0 0 0 0 0 0.4123 7.1639 -1.2953 C 0 0 0 0 0 0 -0.3922 6.4281 -2.2685 N 0 0 0 0 0 0 -0.8425 7.6913 -2.8500 C 0 0 0 0 0 0 -1.2174 5.4214 -1.9496 C 0 0 0 0 0 0 -1.4241 5.0667 -0.7926 O 0 0 0 0 0 0 -1.6644 4.7963 -3.0474 N 0 0 0 0 0 0 -2.5815 3.7174 -3.1701 C 0 0 0 0 0 0 -3.3914 3.2436 -2.1111 C 0 0 0 0 0 0 -4.2863 2.1780 -2.3240 C 0 0 0 0 0 0 -4.3989 1.5663 -3.5869 C 0 0 0 0 0 0 -3.5934 2.0455 -4.6484 C 0 0 0 0 0 0 -2.6975 3.1116 -4.4386 C 0 0 0 0 0 0 -5.3005 0.5314 -3.7015 O 0 0 0 0 0 0 -5.4220 -0.1161 -4.9592 C 0 0 0 0 0 0 3.0283 15.5384 2.4350 H 0 0 0 0 0 0 4.7751 15.7091 2.1345 H 0 0 0 0 0 0 3.7470 17.1328 2.2426 H 0 0 0 0 0 0 3.1935 15.8028 -2.0486 H 0 0 0 0 0 0 3.1992 13.6901 -3.3476 H 0 0 0 0 0 0 3.9771 11.4800 0.2734 H 0 0 0 0 0 0 3.9731 13.5605 1.5632 H 0 0 0 0 0 0 1.4927 11.2146 -0.7237 H 0 0 0 0 0 0 1.8831 9.5914 -0.2209 H 0 0 0 0 0 0 0.0912 10.4280 -2.5602 H 0 0 0 0 0 0 -0.4530 9.8009 -1.0353 H 0 0 0 0 0 0 1.7994 7.3059 -3.7001 H 0 0 0 0 0 0 1.4305 8.9425 -4.1485 H 0 0 0 0 0 0 3.7593 8.7300 -3.3582 H 0 0 0 0 0 0 3.2392 8.0827 -1.8352 H 0 0 0 0 0 0 -0.1214 7.4041 -0.3721 H 0 0 0 0 0 0 1.3807 6.7124 -1.0780 H 0 0 0 0 0 0 -0.9191 7.6943 -3.9380 H 0 0 0 0 0 0 -1.7505 8.0891 -2.3895 H 0 0 0 0 0 0 -1.2816 5.1559 -3.9043 H 0 0 0 0 0 0 -3.3503 3.6810 -1.1248 H 0 0 0 0 0 0 -4.8963 1.8248 -1.5057 H 0 0 0 0 0 0 -3.6437 1.6118 -5.6349 H 0 0 0 0 0 0 -2.0951 3.4558 -5.2662 H 0 0 0 0 0 0 -5.7592 0.5754 -5.7325 H 0 0 0 0 0 0 -4.4795 -0.5716 -5.2659 H 0 0 0 0 0 0 -6.1629 -0.9120 -4.8836 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03956346 > 48.1023 > 5.67128e-05 > 1 > ZINC03956346-1375 $$$$ ZINC03957875 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0527 -0.3178 -8.2506 C 0 0 0 0 0 0 0.4894 -0.7294 -6.9264 C 0 0 0 0 0 0 0.9313 -0.0303 -5.8397 C 0 0 0 0 0 0 1.3087 -1.0560 -4.9294 C 0 0 0 0 0 0 1.1126 -2.2655 -5.4151 N 0 0 0 0 0 0 0.5868 -2.0663 -6.6968 O 0 0 0 0 0 0 1.8387 -0.8890 -3.6333 N 0 0 0 0 0 0 2.0784 0.2453 -2.9595 C 0 0 0 0 0 0 1.8795 1.3764 -3.4032 O 0 0 0 0 0 0 2.6448 0.0664 -1.5448 C 0 0 0 0 0 0 2.5968 1.3206 -0.7584 N 0 0 0 0 0 0 1.3497 1.7608 -0.2035 C 0 0 0 0 0 0 0.1416 1.0271 -0.3344 C 0 0 0 0 0 0 -1.0530 1.5056 0.2365 C 0 0 0 0 0 0 -1.0610 2.7205 0.9438 C 0 0 0 0 0 0 0.1298 3.4573 1.0748 C 0 0 0 0 0 0 1.3297 2.9789 0.5020 C 0 0 0 0 0 0 2.6017 3.7592 0.6230 C 0 0 0 0 0 0 2.5869 4.8487 1.2054 O 0 0 0 0 0 0 3.7233 3.2056 0.0933 N 0 0 0 0 0 0 3.7627 2.0050 -0.5617 C 0 0 0 0 0 0 4.8356 1.5448 -0.9646 O 0 0 0 0 0 0 4.9385 3.9499 0.2042 C 0 0 0 0 0 0 5.6522 3.9700 1.4206 C 0 0 0 0 0 0 6.8461 4.7051 1.5254 C 0 0 0 0 0 0 7.3486 5.4299 0.4160 C 0 0 0 0 0 0 6.6397 5.4107 -0.8078 C 0 0 0 0 0 0 5.4348 4.6705 -0.9047 C 0 0 0 0 0 0 7.1778 6.1320 -1.8543 O 0 0 0 0 0 0 6.5194 6.0957 -3.1112 C 0 0 0 0 0 0 8.5129 6.1693 0.4530 O 0 0 0 0 0 0 9.2448 6.2213 1.6677 C 0 0 0 0 0 0 0.5752 -0.6964 -9.0570 H 0 0 0 0 0 0 -1.0594 -0.7106 -8.3925 H 0 0 0 0 0 0 -0.0963 0.7678 -8.3348 H 0 0 0 0 0 0 0.9788 1.0416 -5.7165 H 0 0 0 0 0 0 2.0594 -1.7534 -3.1680 H 0 0 0 0 0 0 3.6469 -0.3526 -1.6469 H 0 0 0 0 0 0 2.0954 -0.7133 -1.0186 H 0 0 0 0 0 0 0.0908 0.0954 -0.8745 H 0 0 0 0 0 0 -1.9676 0.9405 0.1275 H 0 0 0 0 0 0 -1.9784 3.0901 1.3800 H 0 0 0 0 0 0 0.1207 4.3952 1.6132 H 0 0 0 0 0 0 5.2862 3.4264 2.2794 H 0 0 0 0 0 0 7.3600 4.6969 2.4734 H 0 0 0 0 0 0 4.8744 4.6386 -1.8258 H 0 0 0 0 0 0 7.0826 6.6926 -3.8283 H 0 0 0 0 0 0 6.4618 5.0790 -3.5025 H 0 0 0 0 0 0 5.5158 6.5182 -3.0477 H 0 0 0 0 0 0 8.6529 6.6611 2.4714 H 0 0 0 0 0 0 9.5884 5.2309 1.9688 H 0 0 0 0 0 0 10.1263 6.8469 1.5282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 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 38 1 0 0 0 10 39 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 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 31 32 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03957875 > -3.91407 > 8.70788e-05 > 1 > ZINC03957875-1376 $$$$ ZINC03962944 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.5192 5.4383 6.1943 C 0 0 0 0 0 0 0.7434 5.0649 5.6537 O 0 0 0 0 0 0 0.7564 4.1959 4.5849 C 0 0 0 0 0 0 1.9932 3.8152 4.0423 C 0 0 0 0 0 0 2.0111 2.9307 2.9489 C 0 0 0 0 0 0 0.7911 2.4591 2.4276 C 0 0 0 0 0 0 -0.3953 2.8941 3.0518 C 0 0 0 0 0 0 -0.4204 3.7449 4.0983 N 0 0 0 0 0 0 0.7616 1.5487 1.2802 C 0 0 0 0 0 0 -0.1399 1.3897 0.2483 C 0 0 0 0 0 0 0.2637 0.3514 -0.5494 O 0 0 0 0 0 0 1.4323 -0.0636 -0.0013 C 0 0 0 0 0 0 1.7723 0.6111 1.0917 N 0 0 0 0 0 0 2.1535 -1.2127 -0.6162 C 0 0 0 0 0 0 3.6420 -1.1447 -0.8705 C 0 0 0 0 0 0 2.6781 -1.1245 -2.0308 C 0 0 0 0 0 0 -1.3608 2.0879 -0.1410 C 0 0 0 0 0 0 -1.4814 3.4858 0.0078 C 0 0 0 0 0 0 -2.6607 4.1536 -0.3755 C 0 0 0 0 0 0 -3.7454 3.4306 -0.9293 C 0 0 0 0 0 0 -3.6163 2.0378 -1.0916 C 0 0 0 0 0 0 -2.4365 1.3730 -0.7062 C 0 0 0 0 0 0 -4.9338 3.9980 -1.3325 O 0 0 0 0 0 0 -5.1005 5.4004 -1.1648 C 0 0 0 0 0 0 -6.5134 5.7526 -1.6421 C 0 0 0 0 0 0 -7.4999 4.9882 -0.8773 N 0 0 2 0 0 0 -7.7685 5.4393 0.7466 S 0 0 0 0 0 0 -7.1610 4.4008 1.5845 O 0 0 0 0 0 0 -7.3940 6.8513 0.8921 O 0 0 0 0 0 0 -9.5727 5.3177 0.8856 C 0 0 0 0 0 0 -1.0630 4.5705 6.5705 H 0 0 0 0 0 0 -0.3685 6.1229 7.0284 H 0 0 0 0 0 0 -1.1343 5.9491 5.4519 H 0 0 0 0 0 0 2.9124 4.1958 4.4614 H 0 0 0 0 0 0 2.9504 2.6235 2.5125 H 0 0 0 0 0 0 -1.3593 2.5519 2.7056 H 0 0 0 0 0 0 1.7312 -2.1572 -0.2802 H 0 0 0 0 0 0 4.1492 -0.2156 -0.6166 H 0 0 0 0 0 0 4.2188 -2.0520 -0.7047 H 0 0 0 0 0 0 2.6085 -2.0183 -2.6471 H 0 0 0 0 0 0 2.5424 -0.1816 -2.5574 H 0 0 0 0 0 0 -0.6624 4.0593 0.4171 H 0 0 0 0 0 0 -2.7048 5.2224 -0.2339 H 0 0 0 0 0 0 -4.4327 1.4727 -1.5162 H 0 0 0 0 0 0 -2.3602 0.3038 -0.8405 H 0 0 0 0 0 0 -4.9684 5.6866 -0.1198 H 0 0 0 0 0 0 -4.3646 5.9442 -1.7590 H 0 0 0 0 0 0 -6.7053 6.8217 -1.5422 H 0 0 0 0 0 0 -6.6188 5.5075 -2.6989 H 0 0 0 0 0 0 -7.2048 4.0104 -0.8729 H 0 0 0 0 0 0 -9.8802 4.2949 0.6825 H 0 0 0 0 0 0 -9.8536 5.5944 1.8998 H 0 0 0 0 0 0 -10.0277 6.0045 0.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 16 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 40 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03962944 > -88.8413 > 5.5669e-05 > 1 > 26_R_27_25_50 > 26_R_27_25_50 > ZINC03962944-1377 $$$$ ZINC03979599 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.3501 0.2696 2.5949 C 0 0 0 0 0 0 -1.6260 1.7208 2.1565 C 0 0 2 0 0 0 -2.6848 1.9138 2.3350 H 0 0 0 0 0 0 -1.3504 1.9272 0.6656 C 0 0 0 0 0 0 -2.3753 2.3512 -0.2021 C 0 0 0 0 0 0 -2.0688 2.5569 -1.5564 C 0 0 0 0 0 0 -0.7546 2.3219 -1.9940 C 0 0 0 0 0 0 0.2288 1.9148 -1.1703 N 0 0 0 0 0 0 -0.0669 1.7031 0.1243 C 0 0 0 0 0 0 -0.8663 2.7513 3.0188 C 0 0 0 0 0 0 -0.6142 2.4875 4.1915 O 0 0 0 0 0 0 -0.5280 3.8964 2.4029 N 0 0 0 0 0 0 0.1517 5.0292 2.9059 C 0 0 0 0 0 0 0.3885 5.2603 4.1999 N 0 0 0 0 0 0 1.0676 6.4630 4.4082 C 0 0 0 0 0 0 1.3291 7.1536 3.2491 C 0 0 0 0 0 0 0.7297 6.3042 1.8439 S 0 0 0 0 0 0 2.0023 8.4109 3.1360 C 0 0 0 0 0 0 2.2902 9.1205 2.0294 C 0 0 0 0 0 0 2.9854 10.3980 2.0550 C 0 0 0 0 0 0 3.4339 11.0601 3.1195 N 0 0 0 0 0 0 4.0143 12.2085 2.6000 C 0 0 0 0 0 0 3.8827 12.1784 1.2329 C 0 0 0 0 0 0 3.2278 11.0284 0.8765 O 0 0 0 0 0 0 4.2955 13.1085 0.1292 C 0 0 0 0 0 0 5.0163 14.3476 0.6928 C 0 0 0 0 0 0 5.2511 12.3820 -0.8336 C 0 0 0 0 0 0 3.0533 13.5765 -0.6492 C 0 0 0 0 0 0 -1.9310 -0.4372 2.0025 H 0 0 0 0 0 0 -1.6211 0.1156 3.6406 H 0 0 0 0 0 0 -0.2965 0.0084 2.4927 H 0 0 0 0 0 0 -3.3782 2.5256 0.1606 H 0 0 0 0 0 0 -2.8262 2.8830 -2.2541 H 0 0 0 0 0 0 -0.4852 2.4714 -3.0292 H 0 0 0 0 0 0 0.7507 1.3784 0.7511 H 0 0 0 0 0 0 -0.7541 3.9167 1.4206 H 0 0 0 0 0 0 1.3229 6.7507 5.4181 H 0 0 0 0 0 0 2.3170 8.8375 4.0791 H 0 0 0 0 0 0 2.0072 8.7560 1.0539 H 0 0 0 0 0 0 4.4720 12.9518 3.2368 H 0 0 0 0 0 0 5.9160 14.0698 1.2433 H 0 0 0 0 0 0 5.3198 15.0289 -0.1028 H 0 0 0 0 0 0 4.3735 14.9082 1.3728 H 0 0 0 0 0 0 4.7751 11.5097 -1.2831 H 0 0 0 0 0 0 5.5743 13.0329 -1.6466 H 0 0 0 0 0 0 6.1449 12.0328 -0.3152 H 0 0 0 0 0 0 2.3500 14.0952 0.0032 H 0 0 0 0 0 0 3.3189 14.2587 -1.4573 H 0 0 0 0 0 0 2.5225 12.7339 -1.0942 H 0 0 0 0 0 0 1 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 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 17 1 0 0 0 13 14 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 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 24 1 0 0 0 20 21 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 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03979599 > 2_R_10_4_1_3 > -50.8305 > 8.39828e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC03979599-1378 $$$$ ZINC03983350 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.2714 9.3527 -4.7823 C 0 0 0 0 0 0 -0.3053 10.1485 -5.4531 O 0 0 0 0 0 0 1.0269 9.8725 -5.2239 C 0 0 0 0 0 0 1.4850 9.1070 -4.1254 C 0 0 0 0 0 0 2.8579 8.8355 -3.9507 C 0 0 0 0 0 0 3.7831 9.3585 -4.8762 C 0 0 0 0 0 0 3.3527 10.1421 -5.9744 C 0 0 0 0 0 0 1.9729 10.3966 -6.1339 C 0 0 0 0 0 0 1.5537 11.1426 -7.2052 O 0 0 0 0 0 0 1.2918 12.4957 -6.8759 C 0 0 0 0 0 0 4.2077 10.6904 -6.9090 O 0 0 0 0 0 0 5.5880 10.3702 -6.8323 C 0 0 0 0 0 0 3.3693 8.0373 -2.8207 C 0 0 0 0 0 0 2.9047 6.8927 -2.2698 C 0 0 0 0 0 0 1.8056 6.0501 -2.7375 C 0 0 0 0 0 0 1.0992 6.2203 -3.7258 O 0 0 0 0 0 0 1.6263 4.9916 -1.9501 N 0 0 0 0 0 0 2.4531 4.7952 -0.8652 C 0 0 0 0 0 0 2.3428 3.7930 -0.0513 N 0 0 0 0 0 0 1.3352 2.8530 -0.2790 C 0 0 0 0 0 0 1.5645 1.7526 -1.1308 C 0 0 0 0 0 0 0.5434 0.8112 -1.3637 C 0 0 0 0 0 0 -0.7191 0.9473 -0.7428 C 0 0 0 0 0 0 -0.9374 2.0460 0.1234 C 0 0 0 0 0 0 0.0837 2.9880 0.3562 C 0 0 0 0 0 0 -1.7776 -0.0699 -1.0113 C 0 0 0 0 0 0 -1.6177 -1.0372 -1.7576 O 0 0 0 0 0 0 -2.9265 0.1790 -0.3570 O 0 0 0 0 0 0 -4.0203 -0.7067 -0.5183 C 0 0 0 0 0 0 3.6338 6.1503 -0.8440 S 0 0 0 0 0 0 -1.0774 8.2869 -4.9151 H 0 0 0 0 0 0 -1.3046 9.5836 -3.7171 H 0 0 0 0 0 0 -2.2581 9.5619 -5.1950 H 0 0 0 0 0 0 0.7876 8.7209 -3.3997 H 0 0 0 0 0 0 4.8294 9.1447 -4.7246 H 0 0 0 0 0 0 0.4775 12.5842 -6.1559 H 0 0 0 0 0 0 2.1787 12.9771 -6.4613 H 0 0 0 0 0 0 1.0041 13.0400 -7.7750 H 0 0 0 0 0 0 6.0333 10.7460 -5.9103 H 0 0 0 0 0 0 5.7529 9.2942 -6.9035 H 0 0 0 0 0 0 6.1115 10.8391 -7.6653 H 0 0 0 0 0 0 4.2129 8.4911 -2.3215 H 0 0 0 0 0 0 0.8997 4.3270 -2.1621 H 0 0 0 0 0 0 2.5251 1.6252 -1.6096 H 0 0 0 0 0 0 0.7359 -0.0249 -2.0220 H 0 0 0 0 0 0 -1.8869 2.1768 0.6222 H 0 0 0 0 0 0 -0.0984 3.8165 1.0259 H 0 0 0 0 0 0 -4.8673 -0.3642 0.0759 H 0 0 0 0 0 0 -4.3322 -0.7527 -1.5626 H 0 0 0 0 0 0 -3.7572 -1.7129 -0.1893 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 13 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 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 30 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 43 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03983350 > 13.9708 > 4.09641e-05 > 1 > ZINC03983350-1379 $$$$ ZINC03987100 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.5104 -1.9277 1.5341 C 0 0 0 0 0 0 -0.1627 -0.6917 2.0395 C 0 0 0 0 0 0 -1.1080 0.0636 1.3896 C 0 0 0 0 0 0 -1.6312 1.4261 2.3440 S 0 0 0 0 0 0 -0.5241 0.9019 3.6115 C 0 0 0 0 0 0 0.1639 -0.1996 3.3065 N 0 0 0 0 0 0 -0.2921 1.5064 4.8613 N 0 0 0 0 0 0 -0.8491 2.6195 5.3564 C 0 0 0 0 0 0 -1.7518 3.2570 4.8181 O 0 0 0 0 0 0 -0.3473 3.0186 6.7123 C 0 0 0 0 0 0 1.0142 2.8642 7.0570 C 0 0 0 0 0 0 1.4734 3.2670 8.3260 C 0 0 0 0 0 0 0.5704 3.8190 9.2536 C 0 0 0 0 0 0 -0.7872 4.0013 8.9251 C 0 0 0 0 0 0 -1.2367 3.5987 7.6430 C 0 0 0 0 0 0 -1.5851 4.5660 9.8989 O 0 0 0 0 0 0 -2.9534 4.8534 9.6264 C 0 0 0 0 0 0 -3.6412 5.0165 10.9856 C 0 0 0 0 0 0 -3.0718 6.1364 8.7873 C 0 0 0 0 0 0 2.7922 3.1214 8.6687 O 0 0 0 0 0 0 3.7051 3.8666 7.9693 C 0 0 0 0 0 0 3.6477 5.2784 7.9781 C 0 0 0 0 0 0 4.5956 6.0293 7.2540 C 0 0 0 0 0 0 5.6062 5.3644 6.5329 C 0 0 0 0 0 0 5.6691 3.9572 6.5174 C 0 0 0 0 0 0 4.7203 3.2094 7.2438 C 0 0 0 0 0 0 6.7775 6.3156 5.5691 S 0 0 0 0 0 0 6.8972 7.6494 6.1733 O 0 0 0 0 0 0 7.9723 5.4896 5.3477 O 0 0 0 0 0 0 5.9585 6.5237 3.9568 C 0 0 0 0 0 0 0.3279 -2.7729 2.1980 H 0 0 0 0 0 0 1.5893 -1.7873 1.4672 H 0 0 0 0 0 0 0.1514 -2.2039 0.5426 H 0 0 0 0 0 0 -1.5323 -0.0949 0.4096 H 0 0 0 0 0 0 0.3821 1.0422 5.4446 H 0 0 0 0 0 0 1.7217 2.4534 6.3514 H 0 0 0 0 0 0 0.9253 4.1198 10.2283 H 0 0 0 0 0 0 -2.2663 3.7245 7.3430 H 0 0 0 0 0 0 -3.4367 4.0170 9.1210 H 0 0 0 0 0 0 -3.1949 5.8293 11.5593 H 0 0 0 0 0 0 -4.7035 5.2312 10.8681 H 0 0 0 0 0 0 -3.5504 4.1053 11.5773 H 0 0 0 0 0 0 -2.6091 6.9812 9.2980 H 0 0 0 0 0 0 -2.5862 6.0362 7.8172 H 0 0 0 0 0 0 -4.1162 6.3889 8.6039 H 0 0 0 0 0 0 2.8757 5.7845 8.5400 H 0 0 0 0 0 0 4.5595 7.1094 7.2538 H 0 0 0 0 0 0 6.4499 3.4623 5.9576 H 0 0 0 0 0 0 4.7697 2.1301 7.2464 H 0 0 0 0 0 0 5.0225 7.0582 4.1022 H 0 0 0 0 0 0 6.6202 7.1002 3.3138 H 0 0 0 0 0 0 5.7779 5.5433 3.5224 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 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 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 36 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03987100 > -45.5218 > 0.000100403 > 1 > ZINC03987100-1380 $$$$ ZINC03987362 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.1971 3.5273 2.4160 C 0 0 0 0 0 0 -1.8640 3.8604 2.0581 O 0 0 0 0 0 0 -0.8435 3.0407 2.4926 C 0 0 0 0 0 0 0.4636 3.4045 2.1151 C 0 0 0 0 0 0 1.5841 2.6401 2.5090 C 0 0 0 0 0 0 1.3696 1.4867 3.2948 C 0 0 0 0 0 0 0.0750 1.0951 3.6872 C 0 0 0 0 0 0 -1.0329 1.8800 3.2825 C 0 0 0 0 0 0 -0.0207 -0.0495 4.4507 O 0 0 0 0 0 0 -1.3095 -0.4835 4.8592 C 0 0 0 0 0 0 2.8381 3.0032 2.1400 N 0 0 0 0 0 0 3.9789 2.9344 3.0546 C 0 0 0 0 0 0 5.2402 2.3895 2.3628 C 0 0 0 0 0 0 5.5265 3.1412 1.1310 N 0 0 0 0 0 0 4.3904 3.1351 0.2001 C 0 0 0 0 0 0 3.1248 3.6873 0.8782 C 0 0 0 0 0 0 6.7003 3.7449 0.8215 C 0 0 0 0 0 0 6.9316 4.1987 -0.3004 O 0 0 0 0 0 0 7.7608 3.8386 1.8540 C 0 0 0 0 0 0 9.0073 3.3026 1.7129 C 0 0 0 0 0 0 9.6393 3.6344 2.9438 C 0 0 0 0 0 0 8.8477 4.3329 3.7484 N 0 0 0 0 0 0 7.6893 4.5058 3.0661 N 0 0 0 0 0 0 6.6373 5.2633 3.6370 C 0 0 0 0 0 0 5.9056 6.1875 2.8582 C 0 0 0 0 0 0 4.8443 6.9147 3.4320 C 0 0 0 0 0 0 4.5156 6.7303 4.7889 C 0 0 0 0 0 0 5.2542 5.8250 5.5751 C 0 0 0 0 0 0 6.3147 5.0965 5.0014 C 0 0 0 0 0 0 11.0324 3.2937 3.3952 C 0 0 0 0 0 0 11.6323 2.2899 2.5991 O 0 0 0 0 0 0 -3.4852 2.5532 2.0184 H 0 0 0 0 0 0 -3.3324 3.5321 3.4984 H 0 0 0 0 0 0 -3.8775 4.2681 1.9963 H 0 0 0 0 0 0 0.5933 4.3000 1.5267 H 0 0 0 0 0 0 2.2016 0.8676 3.5931 H 0 0 0 0 0 0 -2.0277 1.5913 3.5772 H 0 0 0 0 0 0 -1.8005 0.2611 5.4871 H 0 0 0 0 0 0 -1.9442 -0.7108 4.0016 H 0 0 0 0 0 0 -1.2117 -1.3962 5.4468 H 0 0 0 0 0 0 4.1653 3.9417 3.4262 H 0 0 0 0 0 0 3.7585 2.3367 3.9386 H 0 0 0 0 0 0 5.0777 1.3458 2.0907 H 0 0 0 0 0 0 6.0658 2.3735 3.0731 H 0 0 0 0 0 0 4.2169 2.1094 -0.1276 H 0 0 0 0 0 0 4.5817 3.7097 -0.7076 H 0 0 0 0 0 0 2.2884 3.5841 0.1856 H 0 0 0 0 0 0 3.2410 4.7542 1.0752 H 0 0 0 0 0 0 9.4052 2.7477 0.8765 H 0 0 0 0 0 0 6.1574 6.3489 1.8201 H 0 0 0 0 0 0 4.2849 7.6173 2.8314 H 0 0 0 0 0 0 3.7018 7.2892 5.2287 H 0 0 0 0 0 0 5.0093 5.6892 6.6185 H 0 0 0 0 0 0 6.8817 4.4023 5.6051 H 0 0 0 0 0 0 11.6587 4.1858 3.3662 H 0 0 0 0 0 0 11.0182 2.9538 4.4316 H 0 0 0 0 0 0 12.5012 2.1302 2.9316 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 11 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 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 49 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03987362 > 48.3696 > 0.000130043 > 1 > ZINC03987362-1381 $$$$ ZINC03990349 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.0742 -0.3962 1.7967 C 0 0 0 0 0 0 0.0617 1.0306 1.5990 N 0 0 0 0 0 0 -0.7262 2.0504 2.0961 C 0 0 0 0 0 0 -0.1818 3.2094 1.6247 C 0 0 0 0 0 0 0.9374 2.8110 0.8369 C 0 0 0 0 0 0 1.0744 1.4925 0.8290 N 0 0 0 0 0 0 1.7706 3.8312 0.1083 C 0 0 0 0 0 0 1.3319 4.3309 -0.9363 O 0 0 0 0 0 0 2.9004 4.2893 0.7169 N 0 0 0 0 0 0 3.4685 3.5227 1.8539 C 0 0 0 0 0 0 4.8623 3.9447 2.3338 C 0 0 0 0 0 0 5.7166 4.4270 1.1724 C 0 0 0 0 0 0 5.0586 5.6871 0.6296 C 0 0 0 0 0 0 3.6024 5.4796 0.1422 C 0 0 2 0 0 0 3.6975 5.3066 -0.9330 H 0 0 0 0 0 0 2.8074 6.7952 0.3796 C 0 0 0 0 0 0 1.7043 6.9695 -0.5545 N 0 0 0 0 0 0 0.7737 7.9400 -0.5472 C 0 0 0 0 0 0 0.8581 9.0896 0.2664 C 0 0 0 0 0 0 -0.1823 10.0422 0.2289 C 0 0 0 0 0 0 -1.2816 9.8365 -0.6285 C 0 0 0 0 0 0 -1.3170 8.6786 -1.4260 C 0 0 0 0 0 0 -0.1163 11.2225 1.0717 C 0 0 0 0 0 0 -0.0588 12.1604 1.7424 N 0 0 0 0 0 0 -0.6534 4.5801 1.8618 C 0 0 0 0 0 0 0.0401 5.4353 2.7452 C 0 0 0 0 0 0 -0.3803 6.7667 2.9299 C 0 0 0 0 0 0 -1.5003 7.2526 2.2314 C 0 0 0 0 0 0 -2.2113 6.4018 1.3661 C 0 0 0 0 0 0 -1.7887 5.0707 1.1836 C 0 0 0 0 0 0 -1.8697 8.5472 2.3643 F 0 0 0 0 0 0 0.8297 -0.7919 2.2609 H 0 0 0 0 0 0 -0.9268 -0.6096 2.4417 H 0 0 0 0 0 0 -0.2247 -0.8883 0.8353 H 0 0 0 0 0 0 -1.5840 1.8665 2.7275 H 0 0 0 0 0 0 2.7818 3.5320 2.7020 H 0 0 0 0 0 0 3.5505 2.4780 1.5439 H 0 0 0 0 0 0 5.3479 3.1067 2.8370 H 0 0 0 0 0 0 4.7766 4.7328 3.0837 H 0 0 0 0 0 0 5.7985 3.6595 0.4007 H 0 0 0 0 0 0 6.7302 4.6453 1.5126 H 0 0 0 0 0 0 5.6647 6.0968 -0.1804 H 0 0 0 0 0 0 5.0885 6.4396 1.4200 H 0 0 0 0 0 0 2.4442 6.8395 1.4075 H 0 0 0 0 0 0 3.4723 7.6497 0.2432 H 0 0 0 0 0 0 1.4706 6.0984 -1.0382 H 0 0 0 0 0 0 1.6973 9.2573 0.9269 H 0 0 0 0 0 0 -2.0890 10.5587 -0.6651 H 0 0 0 0 0 0 -2.1249 8.4433 -2.1105 H 0 0 0 0 0 0 0.8984 5.0681 3.2902 H 0 0 0 0 0 0 0.1510 7.4158 3.6109 H 0 0 0 0 0 0 -3.0779 6.7729 0.8389 H 0 0 0 0 0 0 -2.3347 4.4246 0.5100 H 0 0 0 0 0 0 -0.3017 7.7867 -1.3512 N 0 3 0 0 0 0 -0.3715 6.9548 -1.9462 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 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 25 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 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 54 2 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03990349 > 14_R_9_16_13_15 > 51.6032 > 7.2018e-05 > 1 > 14_R_9_16_13_15 > 14_R_9_16_13_15 > ZINC03990349-1382 $$$$ ZINC03991412 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.4586 0.8552 0.4318 C 0 0 0 0 0 0 -2.7894 1.6103 -0.7248 C 0 0 1 0 0 0 -3.2493 1.2836 -1.6595 H 0 0 0 0 0 0 -3.0124 3.1024 -0.5967 C 0 0 0 0 0 0 -3.6458 3.8488 -1.5130 C 0 0 0 0 0 0 -1.3709 1.3063 -0.8002 N 0 0 0 0 0 0 -0.7630 0.2483 -1.4224 C 0 0 0 0 0 0 -1.5180 -0.6046 -2.0955 N 0 0 0 0 0 0 -0.8898 -1.6351 -2.6816 C 0 0 0 0 0 0 0.4947 -1.8109 -2.5778 C 0 0 0 0 0 0 1.1762 -0.8454 -1.8269 C 0 0 0 0 0 0 0.5416 0.1879 -1.2515 N 0 0 0 0 0 0 2.6242 -0.9669 -1.6014 C 0 0 0 0 0 0 3.5650 -0.0045 -1.6886 C 0 0 0 0 0 0 4.8314 -0.6084 -1.2885 C 0 0 0 0 0 0 5.9577 -0.1156 -1.3182 O 0 0 0 0 0 0 4.5541 -1.8677 -0.9171 N 0 0 0 0 0 0 3.1958 -2.1078 -1.0806 N 0 0 0 0 0 0 2.5929 -3.1214 -0.1864 C 0 0 1 0 0 0 1.8980 -3.6750 -0.8188 H 0 0 0 0 0 0 3.6101 -4.1535 0.3671 C 0 0 0 0 0 0 4.8215 -4.3060 -0.5543 C 0 0 0 0 0 0 5.5174 -2.9449 -0.6850 C 0 0 0 0 0 0 1.7858 -2.4968 0.9753 C 0 0 0 0 0 0 2.2857 -2.0085 1.9889 O 0 0 0 0 0 0 0.4743 -2.5310 0.7042 O 0 0 0 0 0 0 -0.4304 -1.8875 1.5839 C 0 0 0 0 0 0 3.4041 1.3679 -2.2206 C 0 0 0 0 0 0 2.5873 1.6199 -3.3472 C 0 0 0 0 0 0 2.4268 2.9343 -3.8278 C 0 0 0 0 0 0 3.0816 4.0039 -3.1901 C 0 0 0 0 0 0 3.8986 3.7603 -2.0710 C 0 0 0 0 0 0 4.0589 2.4475 -1.5861 C 0 0 0 0 0 0 2.9258 5.2659 -3.6535 F 0 0 0 0 0 0 -4.5272 1.0694 0.4699 H 0 0 0 0 0 0 -3.3477 -0.2228 0.3095 H 0 0 0 0 0 0 -3.0286 1.1297 1.3954 H 0 0 0 0 0 0 -2.6351 3.5766 0.2985 H 0 0 0 0 0 0 -3.7805 4.9109 -1.3706 H 0 0 0 0 0 0 -4.0369 3.4092 -2.4191 H 0 0 0 0 0 0 -0.7262 1.9125 -0.3209 H 0 0 0 0 0 0 -1.5012 -2.3323 -3.2348 H 0 0 0 0 0 0 1.0006 -2.6446 -3.0398 H 0 0 0 0 0 0 3.9736 -3.8541 1.3522 H 0 0 0 0 0 0 3.1166 -5.1152 0.5102 H 0 0 0 0 0 0 5.5160 -5.0502 -0.1631 H 0 0 0 0 0 0 4.5002 -4.6584 -1.5355 H 0 0 0 0 0 0 6.0642 -2.7138 0.2305 H 0 0 0 0 0 0 6.2528 -2.9673 -1.4910 H 0 0 0 0 0 0 -0.3821 -2.3235 2.5825 H 0 0 0 0 0 0 -0.2060 -0.8223 1.6563 H 0 0 0 0 0 0 -1.4492 -1.9933 1.2112 H 0 0 0 0 0 0 2.0773 0.8125 -3.8507 H 0 0 0 0 0 0 1.7999 3.1266 -4.6855 H 0 0 0 0 0 0 4.4008 4.5834 -1.5852 H 0 0 0 0 0 0 4.6876 2.2747 -0.7240 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 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 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03991412 > 2_S_6_4_1_3 > 19_S_18_24_21_20 > -96.9963 > 6.55794e-05 > 1 > 2_S_6_4_1_3 > 19_S_18_24_21_20 > 2_S_6_4_1_3 > 19_S_18_24_21_20 > ZINC03991412-1383 $$$$ ZINC04005138 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1453 6.6404 6.4329 C 0 0 0 0 0 0 -5.0924 5.8297 5.5423 C 0 0 0 0 0 0 -5.6506 4.5897 6.2568 C 0 0 0 0 0 0 -6.5347 3.8237 5.3920 N 0 0 0 0 0 0 -7.9253 3.8906 5.3519 C 0 0 0 0 0 0 -8.8820 4.6483 6.0546 C 0 0 0 0 0 0 -10.2496 4.4656 5.7664 C 0 0 0 0 0 0 -10.6485 3.5330 4.7857 C 0 0 0 0 0 0 -9.6844 2.7770 4.0851 C 0 0 0 0 0 0 -8.3101 2.9442 4.3547 C 0 0 0 0 0 0 -7.2091 2.3194 3.8036 N 0 0 0 0 0 0 -6.2056 2.9094 4.4490 C 0 0 0 0 0 0 -4.8397 2.5984 4.2459 N 0 0 0 0 0 0 -4.2460 2.0564 3.1717 C 0 0 0 0 0 0 -4.7712 1.8642 2.0776 O 0 0 0 0 0 0 -2.7779 1.8049 3.3483 C 0 0 0 0 0 0 -2.2650 1.2722 4.5559 C 0 0 0 0 0 0 -0.8846 1.0183 4.6942 C 0 0 0 0 0 0 -0.0090 1.2833 3.6226 C 0 0 0 0 0 0 -0.5203 1.7966 2.4149 C 0 0 0 0 0 0 -1.8955 2.0608 2.2763 C 0 0 0 0 0 0 0.5882 2.1212 1.0432 S 0 0 0 0 0 0 1.9677 2.1392 1.5519 O 0 0 0 0 0 0 0.0514 3.2463 0.2644 O 0 0 0 0 0 0 0.4277 0.7052 0.0689 N 0 0 0 0 0 0 1.0074 -0.5701 0.4958 C 0 0 0 0 0 0 -0.0082 -1.6305 0.0623 C 0 0 0 0 0 0 -0.7148 -0.9903 -1.1299 C 0 0 0 0 0 0 -0.7580 0.4939 -0.7647 C 0 0 0 0 0 0 -3.7692 7.5161 5.9026 H 0 0 0 0 0 0 -4.6519 6.9924 7.3323 H 0 0 0 0 0 0 -3.2844 6.0471 6.7424 H 0 0 0 0 0 0 -4.5639 5.5347 4.6345 H 0 0 0 0 0 0 -5.9167 6.4682 5.2199 H 0 0 0 0 0 0 -6.2062 4.8869 7.1472 H 0 0 0 0 0 0 -4.8438 3.9442 6.6050 H 0 0 0 0 0 0 -8.5726 5.3631 6.8014 H 0 0 0 0 0 0 -10.9973 5.0417 6.2959 H 0 0 0 0 0 0 -11.6993 3.3974 4.5675 H 0 0 0 0 0 0 -9.9837 2.0640 3.3321 H 0 0 0 0 0 0 -4.2175 2.8526 4.9919 H 0 0 0 0 0 0 -2.9261 1.0363 5.3782 H 0 0 0 0 0 0 -0.4966 0.6119 5.6176 H 0 0 0 0 0 0 1.0506 1.0919 3.7151 H 0 0 0 0 0 0 -2.2672 2.4596 1.3422 H 0 0 0 0 0 0 1.9668 -0.7033 -0.0060 H 0 0 0 0 0 0 1.1854 -0.5861 1.5718 H 0 0 0 0 0 0 -0.7257 -1.8043 0.8656 H 0 0 0 0 0 0 0.4578 -2.5852 -0.1837 H 0 0 0 0 0 0 -1.7050 -1.4088 -1.3136 H 0 0 0 0 0 0 -0.1183 -1.1294 -2.0328 H 0 0 0 0 0 0 -1.6569 0.7195 -0.1910 H 0 0 0 0 0 0 -0.7391 1.1494 -1.6368 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 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 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04005138 > 14.561 > 8.57031e-05 > 1 > ZINC04005138-1384 $$$$ ZINC04005138 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -4.7193 6.4230 7.6440 C 0 0 0 0 0 0 -5.4571 5.8528 6.4289 C 0 0 0 0 0 0 -5.8338 4.3766 6.6189 C 0 0 0 0 0 0 -6.5227 3.8324 5.4401 N 0 0 0 0 0 0 -7.9075 3.9981 5.3067 C 0 0 0 0 0 0 -8.8562 4.6244 6.1120 C 0 0 0 0 0 0 -10.1942 4.6026 5.6605 C 0 0 0 0 0 0 -10.5502 3.9739 4.4474 C 0 0 0 0 0 0 -9.5827 3.3416 3.6334 C 0 0 0 0 0 0 -8.2651 3.3699 4.0880 C 0 0 0 0 0 0 -6.0451 3.1504 4.3655 C 0 0 0 0 0 0 -4.6846 2.8293 4.1602 N 0 0 0 0 0 0 -4.1871 2.1496 3.1178 C 0 0 0 0 0 0 -4.8869 1.7370 2.1912 O 0 0 0 0 0 0 -2.6977 1.9900 3.0990 C 0 0 0 0 0 0 -1.9680 1.7369 4.2863 C 0 0 0 0 0 0 -0.5651 1.5948 4.2436 C 0 0 0 0 0 0 0.1177 1.6982 3.0154 C 0 0 0 0 0 0 -0.6092 1.9272 1.8318 C 0 0 0 0 0 0 -2.0093 2.0673 1.8687 C 0 0 0 0 0 0 0.2511 2.0766 0.2667 S 0 0 0 0 0 0 1.6277 2.5155 0.5347 O 0 0 0 0 0 0 -0.6173 2.8110 -0.6651 O 0 0 0 0 0 0 0.3328 0.4467 -0.2913 N 0 0 0 0 0 0 1.2838 -0.5092 0.2804 C 0 0 0 0 0 0 0.5445 -1.8497 0.2764 C 0 0 0 0 0 0 -0.4566 -1.7097 -0.8683 C 0 0 0 0 0 0 -0.8474 -0.2313 -0.8277 C 0 0 0 0 0 0 -4.4626 7.4714 7.4868 H 0 0 0 0 0 0 -5.3316 6.3667 8.5447 H 0 0 0 0 0 0 -3.7911 5.8838 7.8367 H 0 0 0 0 0 0 -4.8273 5.9676 5.5455 H 0 0 0 0 0 0 -6.3519 6.4493 6.2461 H 0 0 0 0 0 0 -6.4673 4.2392 7.4968 H 0 0 0 0 0 0 -4.9397 3.7769 6.7956 H 0 0 0 0 0 0 -8.5891 5.1127 7.0395 H 0 0 0 0 0 0 -10.9629 5.0808 6.2582 H 0 0 0 0 0 0 -11.5894 3.9806 4.1361 H 0 0 0 0 0 0 -9.8674 2.8659 2.7040 H 0 0 0 0 0 0 -4.0212 3.1677 4.8400 H 0 0 0 0 0 0 -2.4694 1.6391 5.2388 H 0 0 0 0 0 0 -0.0079 1.4076 5.1512 H 0 0 0 0 0 0 1.1939 1.6055 2.9700 H 0 0 0 0 0 0 -2.5430 2.2487 0.9455 H 0 0 0 0 0 0 2.1723 -0.5389 -0.3523 H 0 0 0 0 0 0 1.5960 -0.2125 1.2821 H 0 0 0 0 0 0 0.0125 -1.9812 1.2194 H 0 0 0 0 0 0 1.2162 -2.6997 0.1495 H 0 0 0 0 0 0 -1.3127 -2.3779 -0.7703 H 0 0 0 0 0 0 0.0350 -1.9329 -1.8166 H 0 0 0 0 0 0 -1.6940 -0.0716 -0.1596 H 0 0 0 0 0 0 -1.1071 0.1667 -1.8101 H 0 0 0 0 0 0 -7.0864 2.8588 3.5395 N 0 3 0 0 0 0 -6.9487 2.3524 2.6686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 53 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 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 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04005138 > 32.0892 > 4.69744e-05 > 1 > ZINC04005138-1385 $$$$ ZINC04005242 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.6643 2.2811 -2.4590 C 0 0 0 0 0 0 -1.0987 2.3787 -0.9930 C 0 0 0 0 0 0 -0.3236 1.4099 -0.0872 C 0 0 0 0 0 0 -0.7312 1.5324 1.3035 N 0 0 0 0 0 0 -1.6936 0.7689 1.9594 C 0 0 0 0 0 0 -2.5377 -0.2839 1.5568 C 0 0 0 0 0 0 -3.4225 -0.8523 2.4954 C 0 0 0 0 0 0 -3.4578 -0.3669 3.8198 C 0 0 0 0 0 0 -2.6108 0.6905 4.2156 C 0 0 0 0 0 0 -1.7168 1.2745 3.2941 C 0 0 0 0 0 0 -0.8160 2.3076 3.4550 N 0 0 0 0 0 0 -0.2679 2.3885 2.2449 C 0 0 0 0 0 0 0.7110 3.3436 1.8720 N 0 0 0 0 0 0 1.5353 4.0658 2.6494 C 0 0 0 0 0 0 1.6461 3.9454 3.8670 O 0 0 0 0 0 0 2.4278 5.0759 1.9177 C 0 0 0 0 0 0 3.9155 4.7941 2.1917 C 0 0 0 0 0 0 4.8200 5.8222 1.4909 C 0 0 0 0 0 0 4.4435 7.2051 1.8420 N 0 0 0 0 0 0 3.0161 7.5387 1.6727 C 0 0 0 0 0 0 2.1081 6.5105 2.3709 C 0 0 0 0 0 0 5.3797 8.0728 3.0190 S 0 0 0 0 0 0 6.7867 7.6811 2.8474 O 0 0 0 0 0 0 4.9701 9.4837 2.9671 O 0 0 0 0 0 0 4.8505 7.4200 4.5893 C 0 0 0 0 0 0 5.3727 6.3318 5.2371 C 0 0 0 0 0 0 4.7174 6.0565 6.4750 C 0 0 0 0 0 0 3.7180 6.9525 6.7580 C 0 0 0 0 0 0 3.5670 8.1621 5.5079 S 0 0 0 0 0 0 0.3925 2.5217 -2.5787 H 0 0 0 0 0 0 -0.8259 1.2769 -2.8527 H 0 0 0 0 0 0 -1.2338 2.9733 -3.0801 H 0 0 0 0 0 0 -2.1674 2.1690 -0.9211 H 0 0 0 0 0 0 -0.9670 3.4050 -0.6482 H 0 0 0 0 0 0 -0.4893 0.3803 -0.4073 H 0 0 0 0 0 0 0.7514 1.5787 -0.1606 H 0 0 0 0 0 0 -2.5089 -0.6505 0.5424 H 0 0 0 0 0 0 -4.0774 -1.6626 2.2025 H 0 0 0 0 0 0 -4.1383 -0.8065 4.5366 H 0 0 0 0 0 0 -2.6338 1.0670 5.2269 H 0 0 0 0 0 0 0.8021 3.4886 0.8821 H 0 0 0 0 0 0 2.2520 5.0030 0.8438 H 0 0 0 0 0 0 4.1065 4.8081 3.2654 H 0 0 0 0 0 0 4.1760 3.7896 1.8555 H 0 0 0 0 0 0 4.7450 5.7089 0.4091 H 0 0 0 0 0 0 5.8659 5.6407 1.7415 H 0 0 0 0 0 0 2.7928 7.5719 0.6061 H 0 0 0 0 0 0 2.8170 8.5408 2.0557 H 0 0 0 0 0 0 1.0635 6.7469 2.1640 H 0 0 0 0 0 0 2.2220 6.5904 3.4526 H 0 0 0 0 0 0 6.1864 5.7337 4.8542 H 0 0 0 0 0 0 4.9975 5.2227 7.1032 H 0 0 0 0 0 0 3.0627 6.9787 7.6174 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 M END > ZINC04005242 > 1.55811 > 6.12004e-05 > 1 > ZINC04005242-1386 $$$$ ZINC04005242 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.5853 2.2405 -2.5547 C 0 0 0 0 0 0 -1.6612 2.3198 -1.0270 C 0 0 0 0 0 0 -0.5961 1.4479 -0.3470 C 0 0 0 0 0 0 -0.6641 1.5449 1.1179 N 0 0 0 0 0 0 -1.5549 0.7286 1.8276 C 0 0 0 0 0 0 -2.4748 -0.2323 1.4139 C 0 0 0 0 0 0 -3.2244 -0.8772 2.4222 C 0 0 0 0 0 0 -3.0473 -0.5594 3.7865 C 0 0 0 0 0 0 -2.1141 0.4186 4.2002 C 0 0 0 0 0 0 -1.3801 1.0493 3.1968 C 0 0 0 0 0 0 0.0180 2.3311 1.9919 C 0 0 0 0 0 0 0.9900 3.2896 1.6240 N 0 0 0 0 0 0 1.6721 4.0775 2.4693 C 0 0 0 0 0 0 1.5128 4.0263 3.6904 O 0 0 0 0 0 0 2.6756 5.0614 1.8583 C 0 0 0 0 0 0 4.0898 4.8269 2.4190 C 0 0 0 0 0 0 5.0978 5.8222 1.8194 C 0 0 0 0 0 0 4.6511 7.2148 2.0059 N 0 0 0 0 0 0 3.2757 7.5154 1.5666 C 0 0 0 0 0 0 2.2652 6.5145 2.1541 C 0 0 0 0 0 0 5.3879 8.1915 3.2375 S 0 0 0 0 0 0 6.8145 7.8407 3.2873 O 0 0 0 0 0 0 4.9442 9.5780 3.0375 O 0 0 0 0 0 0 4.6664 7.6145 4.7604 C 0 0 0 0 0 0 5.1686 6.6371 5.5784 C 0 0 0 0 0 0 4.3655 6.4174 6.7380 C 0 0 0 0 0 0 3.2681 7.2394 6.7880 C 0 0 0 0 0 0 3.2052 8.3104 5.4099 S 0 0 0 0 0 0 -0.6171 2.5800 -2.9246 H 0 0 0 0 0 0 -1.7389 1.2205 -2.9089 H 0 0 0 0 0 0 -2.3504 2.8665 -3.0158 H 0 0 0 0 0 0 -2.6582 2.0151 -0.7059 H 0 0 0 0 0 0 -1.5453 3.3600 -0.7192 H 0 0 0 0 0 0 -0.6953 0.4012 -0.6392 H 0 0 0 0 0 0 0.4026 1.7549 -0.6609 H 0 0 0 0 0 0 -2.6183 -0.4772 0.3701 H 0 0 0 0 0 0 -3.9515 -1.6316 2.1411 H 0 0 0 0 0 0 -3.6434 -1.0782 4.5296 H 0 0 0 0 0 0 -1.9883 0.6554 5.2486 H 0 0 0 0 0 0 1.1751 3.3922 0.6376 H 0 0 0 0 0 0 2.7041 4.9212 0.7767 H 0 0 0 0 0 0 4.0850 4.9245 3.5059 H 0 0 0 0 0 0 4.4184 3.8083 2.2083 H 0 0 0 0 0 0 5.2206 5.6390 0.7515 H 0 0 0 0 0 0 6.0839 5.6802 2.2643 H 0 0 0 0 0 0 3.2475 7.4846 0.4770 H 0 0 0 0 0 0 3.0061 8.5352 1.8459 H 0 0 0 0 0 0 1.2749 6.7211 1.7460 H 0 0 0 0 0 0 2.1839 6.6670 3.2308 H 0 0 0 0 0 0 6.0805 6.0929 5.3788 H 0 0 0 0 0 0 4.6259 5.6845 7.4887 H 0 0 0 0 0 0 2.5083 7.3020 7.5546 H 0 0 0 0 0 0 -0.4003 2.0427 3.2528 N 0 3 0 0 0 0 -0.0094 2.5261 4.0578 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 53 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 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 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04005242 > 18.3233 > 5.6035e-05 > 1 > ZINC04005242-1387 $$$$ ZINC04005335 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.3639 -2.3628 2.4293 C 0 0 0 0 0 0 -1.6000 -1.2011 3.4026 C 0 0 0 0 0 0 -0.4764 -0.2744 3.4354 N 0 0 0 0 0 0 0.5086 -0.2185 4.4173 C 0 0 0 0 0 0 0.7565 -0.9601 5.5900 C 0 0 0 0 0 0 1.8760 -0.6306 6.3842 C 0 0 0 0 0 0 2.7264 0.4259 5.9920 C 0 0 0 0 0 0 2.4739 1.1656 4.8198 C 0 0 0 0 0 0 1.3622 0.8520 4.0169 C 0 0 0 0 0 0 0.9290 1.4225 2.8384 N 0 0 0 0 0 0 -0.1619 0.7116 2.5552 C 0 0 0 0 0 0 -0.9569 0.9929 1.3204 C 0 0 0 0 0 0 -0.1901 0.5878 0.0524 C 0 0 0 0 0 0 -1.0186 0.8210 -1.2056 C 0 0 0 0 0 0 -2.1617 0.3749 -1.2581 O 0 0 0 0 0 0 -0.4131 1.4972 -2.1971 N 0 0 0 0 0 0 -0.9128 1.8667 -3.4794 C 0 0 0 0 0 0 -2.2969 1.9416 -3.7769 C 0 0 0 0 0 0 -2.7348 2.3338 -5.0552 C 0 0 0 0 0 0 -1.7979 2.6626 -6.0493 C 0 0 0 0 0 0 -0.4216 2.6043 -5.7639 C 0 0 0 0 0 0 0.0267 2.2121 -4.4843 C 0 0 0 0 0 0 1.5211 2.1616 -4.2123 C 0 0 0 0 0 0 -4.0588 2.4017 -5.3286 F 0 0 0 0 0 0 4.1572 0.8432 6.9857 S 0 0 0 0 0 0 4.4888 2.2553 6.7480 O 0 0 0 0 0 0 3.9506 0.3240 8.3449 O 0 0 0 0 0 0 5.3966 -0.1088 6.2490 N 0 0 0 0 0 0 5.8940 0.3093 4.9336 C 0 0 0 0 0 0 5.3633 -1.5592 6.4656 C 0 0 0 0 0 0 -2.1951 -3.0677 2.4611 H 0 0 0 0 0 0 -1.2731 -2.0142 1.4008 H 0 0 0 0 0 0 -0.4554 -2.9111 2.6807 H 0 0 0 0 0 0 -1.7605 -1.5925 4.4074 H 0 0 0 0 0 0 -2.5116 -0.6587 3.1506 H 0 0 0 0 0 0 0.0972 -1.7640 5.8789 H 0 0 0 0 0 0 2.0929 -1.1710 7.2967 H 0 0 0 0 0 0 3.1299 1.9789 4.5505 H 0 0 0 0 0 0 -1.1787 2.0605 1.2945 H 0 0 0 0 0 0 -1.9214 0.4892 1.3593 H 0 0 0 0 0 0 0.0689 -0.4699 0.0965 H 0 0 0 0 0 0 0.7496 1.1389 0.0010 H 0 0 0 0 0 0 0.5492 1.7395 -2.0276 H 0 0 0 0 0 0 -3.0500 1.7120 -3.0392 H 0 0 0 0 0 0 -2.1408 2.9634 -7.0282 H 0 0 0 0 0 0 0.2868 2.8643 -6.5370 H 0 0 0 0 0 0 1.8182 1.1630 -3.8902 H 0 0 0 0 0 0 2.0965 2.4050 -5.1060 H 0 0 0 0 0 0 1.7934 2.8777 -3.4366 H 0 0 0 0 0 0 6.0852 1.3832 4.9251 H 0 0 0 0 0 0 6.8285 -0.1977 4.6933 H 0 0 0 0 0 0 5.1601 0.0842 4.1593 H 0 0 0 0 0 0 5.2004 -1.7799 7.5214 H 0 0 0 0 0 0 4.5544 -2.0113 5.8910 H 0 0 0 0 0 0 6.3071 -2.0179 6.1704 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 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 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04005335 > -33.0018 > 9.02452e-05 > 1 > ZINC04005335-1388 $$$$ ZINC04005335 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.5782 -2.2265 1.3302 C 0 0 0 0 0 0 -0.4459 -1.4346 2.1550 C 0 0 0 0 0 0 0.1318 -0.2152 2.7437 N 0 0 0 0 0 0 0.9299 -0.3254 3.8863 C 0 0 0 0 0 0 1.3353 -1.4239 4.6450 C 0 0 0 0 0 0 2.1604 -1.1541 5.7615 C 0 0 0 0 0 0 2.5448 0.1648 6.0734 C 0 0 0 0 0 0 2.1390 1.2724 5.3017 C 0 0 0 0 0 0 1.3217 0.9943 4.2107 C 0 0 0 0 0 0 -0.0018 1.0941 2.3804 C 0 0 0 0 0 0 -0.7852 1.6398 1.2343 C 0 0 0 0 0 0 -0.0818 1.3838 -0.1117 C 0 0 0 0 0 0 -0.7416 2.1661 -1.2447 C 0 0 0 0 0 0 -1.0871 3.3243 -1.0307 O 0 0 0 0 0 0 -0.8785 1.5312 -2.4217 N 0 0 0 0 0 0 -1.4667 2.0074 -3.6294 C 0 0 0 0 0 0 -2.4367 3.0408 -3.6549 C 0 0 0 0 0 0 -3.0083 3.4581 -4.8707 C 0 0 0 0 0 0 -2.6250 2.8441 -6.0748 C 0 0 0 0 0 0 -1.6732 1.8082 -6.0624 C 0 0 0 0 0 0 -1.0945 1.3828 -4.8472 C 0 0 0 0 0 0 -0.0695 0.2612 -4.8759 C 0 0 0 0 0 0 -3.9332 4.4460 -4.8802 F 0 0 0 0 0 0 3.5838 0.4431 7.4974 S 0 0 0 0 0 0 4.0026 1.8511 7.4974 O 0 0 0 0 0 0 2.8964 -0.1583 8.6459 O 0 0 0 0 0 0 4.9686 -0.5246 7.1471 N 0 0 0 0 0 0 5.9414 0.0235 6.1927 C 0 0 0 0 0 0 5.5816 -1.2352 8.2790 C 0 0 0 0 0 0 0.1117 -3.1033 0.8787 H 0 0 0 0 0 0 0.9941 -1.6268 0.5208 H 0 0 0 0 0 0 1.4100 -2.5803 1.9390 H 0 0 0 0 0 0 -0.8657 -2.0481 2.9541 H 0 0 0 0 0 0 -1.2871 -1.1457 1.5234 H 0 0 0 0 0 0 1.0319 -2.4330 4.4017 H 0 0 0 0 0 0 2.5114 -1.9503 6.4088 H 0 0 0 0 0 0 2.4580 2.2659 5.5898 H 0 0 0 0 0 0 -0.9386 2.7076 1.3996 H 0 0 0 0 0 0 -1.7795 1.1912 1.2307 H 0 0 0 0 0 0 -0.0730 0.3177 -0.3367 H 0 0 0 0 0 0 0.9577 1.7087 -0.0585 H 0 0 0 0 0 0 -0.4650 0.6159 -2.4883 H 0 0 0 0 0 0 -2.7711 3.5296 -2.7529 H 0 0 0 0 0 0 -3.0678 3.1686 -7.0052 H 0 0 0 0 0 0 -1.3925 1.3438 -6.9969 H 0 0 0 0 0 0 -0.4374 -0.6086 -4.3314 H 0 0 0 0 0 0 0.1445 -0.0538 -5.8980 H 0 0 0 0 0 0 0.8699 0.5883 -4.4294 H 0 0 0 0 0 0 6.4964 0.8446 6.6504 H 0 0 0 0 0 0 6.6509 -0.7415 5.8745 H 0 0 0 0 0 0 5.4360 0.4087 5.3070 H 0 0 0 0 0 0 4.8361 -1.8267 8.8122 H 0 0 0 0 0 0 6.3671 -1.9125 7.9420 H 0 0 0 0 0 0 6.0127 -0.5216 8.9834 H 0 0 0 0 0 0 0.7333 1.8308 3.2597 N 0 3 0 0 0 0 0.8023 2.8398 3.2049 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 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 55 1 0 0 0 10 11 1 0 0 0 10 55 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 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 23 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04005335 > -7.45721 > 8.8411e-05 > 1 > ZINC04005335-1389 $$$$ ZINC04005371 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -2.7899 1.8842 1.2923 C 0 0 0 0 0 0 -1.5318 1.8163 2.0408 N 0 0 0 0 0 0 -1.4737 2.3742 3.3396 C 0 0 0 0 0 0 -0.3077 2.3030 4.0190 C 0 0 0 0 0 0 0.8955 1.6917 3.4616 C 0 0 0 0 0 0 1.9448 1.6832 4.1113 O 0 0 0 0 0 0 0.7416 1.1740 2.2091 N 0 0 0 0 0 0 -0.4326 1.2136 1.4850 C 0 0 0 0 0 0 -0.4973 0.7172 0.3565 O 0 0 0 0 0 0 1.8994 0.5168 1.5724 C 0 0 0 0 0 0 -0.5097 2.9154 5.2568 N 0 0 0 0 0 0 -1.7929 3.3280 5.2101 C 0 0 0 0 0 0 -2.4482 3.0281 4.0864 N 0 0 0 0 0 0 0.4173 3.1103 6.3634 C 0 0 0 0 0 0 1.2045 4.4079 6.1922 C 0 0 0 0 0 0 0.8709 5.3992 6.8369 O 0 0 0 0 0 0 2.2183 4.3729 5.3133 N 0 0 0 0 0 0 3.0375 5.4378 4.8592 C 0 0 0 0 0 0 3.3463 6.5672 5.6518 C 0 0 0 0 0 0 4.1868 7.5556 5.1202 C 0 0 0 0 0 0 4.7502 7.4703 3.8169 C 0 0 0 0 0 0 4.4322 6.3276 3.0492 C 0 0 0 0 0 0 3.5839 5.3087 3.5594 C 0 0 0 0 0 0 3.2380 4.1755 2.8495 O 0 0 0 0 0 0 3.7909 3.9971 1.5538 C 0 0 0 0 0 0 5.5495 8.6752 3.6463 C 0 0 0 0 0 0 6.3624 9.2428 2.6376 C 0 0 0 0 0 0 7.0069 10.4826 2.8420 C 0 0 0 0 0 0 6.8526 11.1805 4.0588 C 0 0 0 0 0 0 6.0499 10.6408 5.0823 C 0 0 0 0 0 0 5.4165 9.4072 4.8615 C 0 0 0 0 0 0 4.5977 8.7210 5.7346 O 0 0 0 0 0 0 -2.6453 2.4143 0.3500 H 0 0 0 0 0 0 -3.1518 0.8809 1.0638 H 0 0 0 0 0 0 -3.5777 2.4006 1.8409 H 0 0 0 0 0 0 1.6962 -0.5461 1.4338 H 0 0 0 0 0 0 2.8313 0.5949 2.1342 H 0 0 0 0 0 0 2.0928 0.9473 0.5884 H 0 0 0 0 0 0 -2.2629 3.8608 6.0252 H 0 0 0 0 0 0 -0.1497 3.1551 7.2943 H 0 0 0 0 0 0 1.0883 2.2560 6.4497 H 0 0 0 0 0 0 2.3426 3.5025 4.8056 H 0 0 0 0 0 0 2.9602 6.6870 6.6528 H 0 0 0 0 0 0 4.8597 6.2629 2.0615 H 0 0 0 0 0 0 4.8803 3.9526 1.5872 H 0 0 0 0 0 0 3.4369 3.0543 1.1382 H 0 0 0 0 0 0 3.4803 4.7921 0.8746 H 0 0 0 0 0 0 6.4899 8.7208 1.7010 H 0 0 0 0 0 0 7.6238 10.9009 2.0595 H 0 0 0 0 0 0 7.3492 12.1286 4.2064 H 0 0 0 0 0 0 5.9203 11.1611 6.0198 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 2 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 M END > ZINC04005371 > -1.58555 > 6.09385e-05 > 1 > ZINC04005371-1390 $$$$ ZINC04005371 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.9712 2.0306 1.8879 C 0 0 0 0 0 0 -2.5496 1.8199 2.1893 N 0 0 0 0 0 0 -1.9894 2.3192 3.3852 C 0 0 0 0 0 0 -0.6899 2.1312 3.6746 C 0 0 0 0 0 0 0.1940 1.4079 2.7093 C 0 0 0 0 0 0 1.3913 1.2703 2.9612 O 0 0 0 0 0 0 -0.4330 0.9515 1.5864 N 0 0 0 0 0 0 -1.7671 1.1341 1.2990 C 0 0 0 0 0 0 -2.2653 0.6967 0.2633 O 0 0 0 0 0 0 0.3659 0.2142 0.5870 C 0 0 0 0 0 0 -0.4331 2.7357 4.8817 N 0 0 0 0 0 0 -1.5784 3.3087 5.3164 C 0 0 0 0 0 0 0.8362 2.8635 5.6277 C 0 0 0 0 0 0 1.4267 4.2649 5.4527 C 0 0 0 0 0 0 0.6956 5.2269 5.6846 O 0 0 0 0 0 0 2.6883 4.3357 5.0053 N 0 0 0 0 0 0 3.4985 5.4686 4.7253 C 0 0 0 0 0 0 3.1455 6.8010 5.0452 C 0 0 0 0 0 0 4.0375 7.8325 4.7189 C 0 0 0 0 0 0 5.2883 7.6011 4.0833 C 0 0 0 0 0 0 5.6203 6.2617 3.7811 C 0 0 0 0 0 0 4.7379 5.1948 4.0982 C 0 0 0 0 0 0 5.0111 3.8678 3.8275 O 0 0 0 0 0 0 6.2600 3.5471 3.2293 C 0 0 0 0 0 0 5.9039 8.9106 3.9218 C 0 0 0 0 0 0 7.1074 9.4290 3.3894 C 0 0 0 0 0 0 7.3675 10.8168 3.4108 C 0 0 0 0 0 0 6.4305 11.7150 3.9646 C 0 0 0 0 0 0 5.2232 11.2293 4.5025 C 0 0 0 0 0 0 4.9813 9.8463 4.4727 C 0 0 0 0 0 0 3.8678 9.1828 4.9460 O 0 0 0 0 0 0 -4.0856 2.5986 0.9621 H 0 0 0 0 0 0 -4.4799 1.0741 1.7490 H 0 0 0 0 0 0 -4.5039 2.5701 2.6697 H 0 0 0 0 0 0 -0.0596 -0.7753 0.4093 H 0 0 0 0 0 0 1.4104 0.0572 0.8616 H 0 0 0 0 0 0 0.3683 0.7466 -0.3660 H 0 0 0 0 0 0 -1.6814 3.9048 6.2147 H 0 0 0 0 0 0 0.6354 2.6934 6.6868 H 0 0 0 0 0 0 1.5353 2.0887 5.3136 H 0 0 0 0 0 0 3.1536 3.4627 4.7956 H 0 0 0 0 0 0 2.2209 7.0602 5.5357 H 0 0 0 0 0 0 6.5704 6.0860 3.3016 H 0 0 0 0 0 0 7.0960 3.8549 3.8592 H 0 0 0 0 0 0 6.3297 2.4675 3.0965 H 0 0 0 0 0 0 6.3609 4.0060 2.2447 H 0 0 0 0 0 0 7.8359 8.7556 2.9628 H 0 0 0 0 0 0 8.2930 11.1951 3.0002 H 0 0 0 0 0 0 6.6393 12.7752 3.9771 H 0 0 0 0 0 0 4.4965 11.9037 4.9308 H 0 0 0 0 0 0 -2.5406 3.0518 4.4050 N 0 3 0 0 0 0 -3.4971 3.3832 4.4648 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 51 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 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 38 1 0 0 0 12 51 2 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04005371 > 34.7944 > 0.000106969 > 1 > ZINC04005371-1391 $$$$ ZINC04005403 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.0685 3.8007 -2.4900 C 0 0 0 0 0 0 0.6830 4.8302 -1.5263 C 0 0 0 0 0 0 -0.1874 6.0925 -1.4582 C 0 0 0 0 0 0 0.9136 4.2547 -0.1102 C 0 0 0 0 0 0 1.7813 3.0689 -0.1061 N 0 0 0 0 0 0 1.1893 1.7819 0.0159 C 0 0 0 0 0 0 1.9843 0.6897 0.0135 C 0 0 0 0 0 0 3.4401 0.7885 -0.1191 C 0 0 0 0 0 0 4.1833 -0.1876 -0.1601 O 0 0 0 0 0 0 3.8871 2.0546 -0.2034 N 0 0 0 0 0 0 4.8821 2.1766 -0.2851 H 0 0 0 0 0 0 3.1443 3.1920 -0.1978 C 0 0 0 0 0 0 3.7116 4.2798 -0.2771 O 0 0 0 0 0 0 1.1574 -0.4280 0.1422 N 0 0 0 0 0 0 -0.1110 0.0753 0.1768 C 0 0 0 0 0 0 -0.1428 1.4120 0.1163 N 0 0 0 0 0 0 -1.3664 -0.6730 0.2535 C 0 0 0 0 0 0 -2.6667 -0.2565 0.3135 C 0 0 0 0 0 0 -3.4667 -1.4324 0.3475 C 0 0 0 0 0 0 -2.6029 -2.4936 0.3189 C 0 0 0 0 0 0 -1.3227 -2.0317 0.2494 O 0 0 0 0 0 0 -2.7586 -3.9489 0.3203 C 0 0 0 0 0 0 -1.7678 -4.7384 -0.3121 C 0 0 0 0 0 0 -1.8620 -6.1420 -0.3410 C 0 0 0 0 0 0 -2.9529 -6.7833 0.2694 C 0 0 0 0 0 0 -3.9397 -6.0160 0.9132 C 0 0 0 0 0 0 -3.8477 -4.6104 0.9475 C 0 0 0 0 0 0 -5.0815 -3.7499 1.7982 Cl 0 0 0 0 0 0 1.5735 -1.8264 0.2064 C 0 0 0 0 0 0 1.5443 -2.4924 -1.1748 C 0 0 0 0 0 0 1.7833 -3.8795 -1.0135 O 0 0 0 0 0 0 1.7847 -4.5823 -2.2445 C 0 0 0 0 0 0 -0.8804 3.4210 -2.1092 H 0 0 0 0 0 0 -0.1182 4.2408 -3.4699 H 0 0 0 0 0 0 0.7288 2.9473 -2.6427 H 0 0 0 0 0 0 1.6490 5.1308 -1.9358 H 0 0 0 0 0 0 0.2660 6.8487 -0.8164 H 0 0 0 0 0 0 -0.3155 6.5380 -2.4452 H 0 0 0 0 0 0 -1.1791 5.8713 -1.0619 H 0 0 0 0 0 0 -0.0457 4.0154 0.3505 H 0 0 0 0 0 0 1.3520 5.0206 0.5326 H 0 0 0 0 0 0 -2.9910 0.7741 0.3221 H 0 0 0 0 0 0 -4.5436 -1.4928 0.3837 H 0 0 0 0 0 0 -0.9168 -4.2709 -0.7867 H 0 0 0 0 0 0 -1.0942 -6.7253 -0.8292 H 0 0 0 0 0 0 -3.0293 -7.8604 0.2520 H 0 0 0 0 0 0 -4.7722 -6.5086 1.3939 H 0 0 0 0 0 0 2.5711 -1.8990 0.6367 H 0 0 0 0 0 0 0.9367 -2.3612 0.9094 H 0 0 0 0 0 0 0.5750 -2.3402 -1.6520 H 0 0 0 0 0 0 2.3029 -2.0470 -1.8207 H 0 0 0 0 0 0 1.9700 -5.6408 -2.0611 H 0 0 0 0 0 0 0.8233 -4.4936 -2.7522 H 0 0 0 0 0 0 2.5676 -4.2143 -2.9090 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 29 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 42 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04005403 > -24.1878 > 8.32563e-05 > 1 > ZINC04005403-1392 $$$$ ZINC04005403 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.7496 3.4432 -1.2035 C 0 0 0 0 0 0 -0.0854 4.1419 -0.0035 C 0 0 0 0 0 0 -1.1256 4.9395 0.7958 C 0 0 0 0 0 0 0.6819 3.1711 0.9229 C 0 0 0 0 0 0 1.7169 2.4025 0.2136 N 0 0 0 0 0 0 1.4494 1.0755 -0.2148 C 0 0 0 0 0 0 2.3870 0.3447 -0.8626 C 0 0 0 0 0 0 3.7279 0.9447 -1.1369 C 0 0 0 0 0 0 4.6081 0.3367 -1.7336 O 0 0 0 0 0 0 3.8675 2.2016 -0.6802 N 0 0 0 0 0 0 4.7611 2.6399 -0.8439 H 0 0 0 0 0 0 2.9483 2.9535 -0.0272 C 0 0 0 0 0 0 3.2367 4.0894 0.3249 O 0 0 0 0 0 0 1.8616 -0.8931 -1.1498 N 0 0 0 0 0 0 0.5905 -0.8721 -0.6927 C 0 0 0 0 0 0 -0.3830 -1.9571 -0.7343 C 0 0 0 0 0 0 -0.6683 -2.9594 -1.6212 C 0 0 0 0 0 0 -1.7574 -3.6856 -1.0624 C 0 0 0 0 0 0 -2.0609 -3.0796 0.1248 C 0 0 0 0 0 0 -1.2139 -2.0328 0.3395 O 0 0 0 0 0 0 -3.0596 -3.3104 1.1562 C 0 0 0 0 0 0 -2.6696 -3.2920 2.5151 C 0 0 0 0 0 0 -3.6110 -3.5174 3.5374 C 0 0 0 0 0 0 -4.9575 -3.7590 3.2114 C 0 0 0 0 0 0 -5.3594 -3.7706 1.8634 C 0 0 0 0 0 0 -4.4205 -3.5458 0.8382 C 0 0 0 0 0 0 -4.9753 -3.5320 -0.7982 Cl 0 0 0 0 0 0 2.5102 -2.0393 -1.8110 C 0 0 0 0 0 0 2.4142 -1.9635 -3.3406 C 0 0 0 0 0 0 2.7276 -3.2439 -3.8482 O 0 0 0 0 0 0 2.7468 -3.2896 -5.2661 C 0 0 0 0 0 0 -1.4730 2.6926 -0.8849 H 0 0 0 0 0 0 -1.2884 4.1673 -1.8173 H 0 0 0 0 0 0 -0.0198 2.9667 -1.8574 H 0 0 0 0 0 0 0.6273 4.8680 -0.4006 H 0 0 0 0 0 0 -0.6595 5.4905 1.6142 H 0 0 0 0 0 0 -1.6305 5.6732 0.1654 H 0 0 0 0 0 0 -1.8919 4.2933 1.2256 H 0 0 0 0 0 0 -0.0196 2.4991 1.4176 H 0 0 0 0 0 0 1.1402 3.7364 1.7387 H 0 0 0 0 0 0 -0.1671 -3.1546 -2.5589 H 0 0 0 0 0 0 -2.2682 -4.5448 -1.4742 H 0 0 0 0 0 0 -1.6377 -3.1198 2.7855 H 0 0 0 0 0 0 -3.3020 -3.5121 4.5735 H 0 0 0 0 0 0 -5.6824 -3.9354 3.9929 H 0 0 0 0 0 0 -6.3953 -3.9502 1.6134 H 0 0 0 0 0 0 3.5555 -2.0835 -1.5012 H 0 0 0 0 0 0 2.0595 -2.9612 -1.4423 H 0 0 0 0 0 0 1.4073 -1.6858 -3.6556 H 0 0 0 0 0 0 3.1030 -1.2107 -3.7280 H 0 0 0 0 0 0 2.9892 -4.2998 -5.5971 H 0 0 0 0 0 0 1.7754 -3.0238 -5.6852 H 0 0 0 0 0 0 3.5008 -2.6148 -5.6739 H 0 0 0 0 0 0 0.3218 0.3048 -0.1044 N 0 3 0 0 0 0 -0.5605 0.5420 0.3346 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 54 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 54 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04005403 > -8.86367 > 0.00011306 > 1 > ZINC04005403-1393 $$$$ ZINC04005418 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.3684 2.1467 1.1605 C 0 0 0 0 0 0 2.0675 1.3322 1.1638 C 0 0 2 0 0 0 2.3163 0.3161 0.8514 H 0 0 0 0 0 0 1.0466 1.9002 0.1677 C 0 0 0 0 0 0 -0.2238 1.0381 0.1746 C 0 0 1 0 0 0 0.0521 0.0255 -0.1259 H 0 0 0 0 0 0 -0.8179 0.9609 1.5931 C 0 0 0 0 0 0 0.1844 0.5125 2.5779 N 0 0 0 0 0 0 1.4597 1.2528 2.5765 C 0 0 0 0 0 0 -0.3834 -0.1246 4.0835 S 0 0 0 0 0 0 -1.5549 -0.9645 3.7947 O 0 0 0 0 0 0 0.7793 -0.6725 4.7977 O 0 0 0 0 0 0 -0.9366 1.3465 4.9444 C 0 0 0 0 0 0 -0.0491 2.0334 5.7948 C 0 0 0 0 0 0 -0.4808 3.1971 6.4639 C 0 0 0 0 0 0 -1.8046 3.6702 6.2910 C 0 0 0 0 0 0 -2.6805 2.9769 5.4248 C 0 0 0 0 0 0 -2.2518 1.8116 4.7573 C 0 0 0 0 0 0 -2.2777 4.9181 6.9797 C 0 0 0 0 0 0 -3.0971 5.6657 6.4520 O 0 0 0 0 0 0 -1.7993 5.1143 8.2135 N 0 0 0 0 0 0 -2.1713 6.2442 9.0532 C 0 0 0 0 0 0 -1.4172 6.2076 10.3897 C 0 0 0 0 0 0 -1.7853 7.3881 11.3015 C 0 0 0 0 0 0 -1.0543 7.3409 12.5519 N 0 0 0 0 0 0 -1.2874 6.4899 13.6254 C 0 0 0 0 0 0 -0.3539 6.8028 14.5873 C 0 0 0 0 0 0 0.4557 7.8379 14.1279 N 0 0 0 0 0 0 -0.0183 8.1085 12.9196 C 0 0 0 0 0 0 -1.2574 1.5532 -0.8363 C 0 0 0 0 0 0 3.1937 3.1789 1.4653 H 0 0 0 0 0 0 4.1016 1.7169 1.8438 H 0 0 0 0 0 0 3.8184 2.1643 0.1674 H 0 0 0 0 0 0 1.4765 1.9204 -0.8344 H 0 0 0 0 0 0 0.8021 2.9313 0.4270 H 0 0 0 0 0 0 -1.2082 1.9316 1.9015 H 0 0 0 0 0 0 -1.6610 0.2684 1.5946 H 0 0 0 0 0 0 2.1651 0.7581 3.2459 H 0 0 0 0 0 0 1.2897 2.2513 2.9811 H 0 0 0 0 0 0 0.9583 1.6633 5.9221 H 0 0 0 0 0 0 0.2160 3.7261 7.0979 H 0 0 0 0 0 0 -3.6882 3.3406 5.2753 H 0 0 0 0 0 0 -2.9202 1.2728 4.1010 H 0 0 0 0 0 0 -1.1769 4.4159 8.5873 H 0 0 0 0 0 0 -1.9550 7.1732 8.5217 H 0 0 0 0 0 0 -3.2493 6.2220 9.2251 H 0 0 0 0 0 0 -1.6334 5.2716 10.9070 H 0 0 0 0 0 0 -0.3418 6.2192 10.2051 H 0 0 0 0 0 0 -1.5717 8.3363 10.8054 H 0 0 0 0 0 0 -2.8525 7.3825 11.5272 H 0 0 0 0 0 0 -2.0745 5.7503 13.6243 H 0 0 0 0 0 0 -0.2039 6.3682 15.5656 H 0 0 0 0 0 0 0.4011 8.8791 12.2886 H 0 0 0 0 0 0 -0.8471 1.5660 -1.8464 H 0 0 0 0 0 0 -2.1423 0.9159 -0.8512 H 0 0 0 0 0 0 -1.5809 2.5662 -0.5952 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 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 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04005418 > 2_R_9_4_1_3 > 5_S_7_4_30_6 > -2.8563 > 6.44489e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_30_6 > 2_R_9_4_1_3 > 5_S_7_4_30_6 > ZINC04005418-1394 $$$$ ZINC04005418 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.5324 1.0862 2.0896 C 0 0 0 0 0 0 2.0793 1.0197 1.6002 C 0 0 2 0 0 0 1.9947 0.1512 0.9440 H 0 0 0 0 0 0 1.7019 2.2671 0.7885 C 0 0 0 0 0 0 0.2568 2.1436 0.2848 C 0 0 1 0 0 0 0.1954 1.2605 -0.3544 H 0 0 0 0 0 0 -0.7125 1.9372 1.4635 C 0 0 0 0 0 0 -0.2999 0.8043 2.3127 N 0 0 0 0 0 0 1.1009 0.8183 2.7723 C 0 0 0 0 0 0 -1.4886 0.0621 3.3275 S 0 0 0 0 0 0 -2.7457 0.0021 2.5682 O 0 0 0 0 0 0 -0.8893 -1.1544 3.8954 O 0 0 0 0 0 0 -1.6845 1.2601 4.6455 C 0 0 0 0 0 0 -0.9400 1.1213 5.8326 C 0 0 0 0 0 0 -1.1045 2.0559 6.8757 C 0 0 0 0 0 0 -2.0209 3.1268 6.7362 C 0 0 0 0 0 0 -2.7463 3.2655 5.5306 C 0 0 0 0 0 0 -2.5860 2.3295 4.4886 C 0 0 0 0 0 0 -2.2107 4.1317 7.8347 C 0 0 0 0 0 0 -2.4597 5.3117 7.5909 O 0 0 0 0 0 0 -2.1528 3.6471 9.0828 N 0 0 0 0 0 0 -2.4558 4.4204 10.2821 C 0 0 0 0 0 0 -1.3610 5.4587 10.5970 C 0 0 0 0 0 0 -1.7663 6.4225 11.7231 C 0 0 0 0 0 0 -0.8384 7.5536 11.8317 N 0 0 0 0 0 0 0.1343 7.7519 12.7798 C 0 0 0 0 0 0 0.7439 8.9432 12.4732 C 0 0 0 0 0 0 -0.8460 8.5750 10.9618 C 0 0 0 0 0 0 -0.1476 3.3555 -0.5657 C 0 0 0 0 0 0 3.6921 1.9356 2.7542 H 0 0 0 0 0 0 3.8046 0.1808 2.6332 H 0 0 0 0 0 0 4.2243 1.1836 1.2523 H 0 0 0 0 0 0 2.3811 2.3787 -0.0577 H 0 0 0 0 0 0 1.8114 3.1627 1.4013 H 0 0 0 0 0 0 -0.7727 2.8369 2.0767 H 0 0 0 0 0 0 -1.7158 1.7525 1.0762 H 0 0 0 0 0 0 1.3269 -0.1252 3.2715 H 0 0 0 0 0 0 1.2210 1.6054 3.5175 H 0 0 0 0 0 0 -0.2508 0.2945 5.9325 H 0 0 0 0 0 0 -0.5179 1.9417 7.7756 H 0 0 0 0 0 0 -3.4392 4.0869 5.4081 H 0 0 0 0 0 0 -3.1511 2.4187 3.5715 H 0 0 0 0 0 0 -2.0142 2.6513 9.1754 H 0 0 0 0 0 0 -3.4200 4.9138 10.1399 H 0 0 0 0 0 0 -2.5814 3.7343 11.1208 H 0 0 0 0 0 0 -0.4308 4.9502 10.8552 H 0 0 0 0 0 0 -1.1468 6.0389 9.6990 H 0 0 0 0 0 0 -2.7635 6.8287 11.5430 H 0 0 0 0 0 0 -1.8031 5.9048 12.6830 H 0 0 0 0 0 0 0.3205 7.0500 13.5849 H 0 0 0 0 0 0 1.5570 9.4688 12.9612 H 0 0 0 0 0 0 -1.5000 8.6836 10.1095 H 0 0 0 0 0 0 0.5149 3.4714 -1.4241 H 0 0 0 0 0 0 -1.1620 3.2434 -0.9501 H 0 0 0 0 0 0 -0.1099 4.2797 0.0114 H 0 0 0 0 0 0 0.1174 9.4216 11.3499 N 0 3 0 0 0 0 0.3502 10.2904 10.8776 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 56 1 0 0 0 28 52 1 0 0 0 28 56 2 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04005418 > 2_R_9_4_1_3 > 5_S_7_4_29_6 > 30.219 > 7.18413e-05 > 1 > 2_R_9_4_1_3 > 5_S_7_4_29_6 > 2_R_9_4_1_3 > 5_S_7_4_29_6 > ZINC04005418-1395 $$$$ ZINC04005421 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.2574 1.5532 -0.8363 C 0 0 0 0 0 0 -0.2238 1.0381 0.1746 C 0 0 1 0 0 0 0.0521 0.0255 -0.1259 H 0 0 0 0 0 0 1.0466 1.9002 0.1677 C 0 0 0 0 0 0 2.0675 1.3322 1.1638 C 0 0 2 0 0 0 2.3163 0.3161 0.8514 H 0 0 0 0 0 0 1.4597 1.2528 2.5765 C 0 0 0 0 0 0 0.1844 0.5125 2.5779 N 0 0 0 0 0 0 -0.8179 0.9609 1.5931 C 0 0 0 0 0 0 -0.3834 -0.1246 4.0835 S 0 0 0 0 0 0 -1.5549 -0.9645 3.7947 O 0 0 0 0 0 0 0.7793 -0.6725 4.7977 O 0 0 0 0 0 0 -0.9366 1.3465 4.9444 C 0 0 0 0 0 0 -0.0491 2.0334 5.7948 C 0 0 0 0 0 0 -0.4808 3.1971 6.4639 C 0 0 0 0 0 0 -1.8046 3.6702 6.2910 C 0 0 0 0 0 0 -2.6805 2.9769 5.4248 C 0 0 0 0 0 0 -2.2518 1.8116 4.7573 C 0 0 0 0 0 0 -2.2777 4.9181 6.9797 C 0 0 0 0 0 0 -3.0971 5.6657 6.4520 O 0 0 0 0 0 0 -1.7993 5.1143 8.2135 N 0 0 0 0 0 0 -2.1713 6.2442 9.0532 C 0 0 0 0 0 0 -1.4172 6.2076 10.3897 C 0 0 0 0 0 0 -1.7853 7.3881 11.3015 C 0 0 0 0 0 0 -1.0543 7.3409 12.5519 N 0 0 0 0 0 0 -1.2874 6.4899 13.6254 C 0 0 0 0 0 0 -0.3539 6.8028 14.5873 C 0 0 0 0 0 0 0.4557 7.8379 14.1279 N 0 0 0 0 0 0 -0.0183 8.1085 12.9196 C 0 0 0 0 0 0 3.3684 2.1467 1.1605 C 0 0 0 0 0 0 -0.8471 1.5660 -1.8464 H 0 0 0 0 0 0 -2.1423 0.9159 -0.8512 H 0 0 0 0 0 0 -1.5809 2.5662 -0.5952 H 0 0 0 0 0 0 1.4765 1.9204 -0.8344 H 0 0 0 0 0 0 0.8021 2.9313 0.4270 H 0 0 0 0 0 0 2.1651 0.7581 3.2459 H 0 0 0 0 0 0 1.2897 2.2513 2.9811 H 0 0 0 0 0 0 -1.2082 1.9316 1.9015 H 0 0 0 0 0 0 -1.6610 0.2684 1.5946 H 0 0 0 0 0 0 0.9583 1.6633 5.9221 H 0 0 0 0 0 0 0.2160 3.7261 7.0979 H 0 0 0 0 0 0 -3.6882 3.3406 5.2753 H 0 0 0 0 0 0 -2.9202 1.2728 4.1010 H 0 0 0 0 0 0 -1.1769 4.4159 8.5873 H 0 0 0 0 0 0 -1.9550 7.1732 8.5217 H 0 0 0 0 0 0 -3.2493 6.2220 9.2251 H 0 0 0 0 0 0 -1.6334 5.2716 10.9070 H 0 0 0 0 0 0 -0.3418 6.2192 10.2051 H 0 0 0 0 0 0 -1.5717 8.3363 10.8054 H 0 0 0 0 0 0 -2.8525 7.3825 11.5272 H 0 0 0 0 0 0 -2.0745 5.7503 13.6243 H 0 0 0 0 0 0 -0.2039 6.3682 15.5656 H 0 0 0 0 0 0 0.4011 8.8791 12.2886 H 0 0 0 0 0 0 3.1937 3.1789 1.4653 H 0 0 0 0 0 0 4.1016 1.7169 1.8438 H 0 0 0 0 0 0 3.8184 2.1643 0.1674 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 30 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 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 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 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04005421 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > -2.8563 > 6.44504e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > 2_S_9_4_1_3 > 5_R_7_4_30_6 > ZINC04005421-1396 $$$$ ZINC04005421 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.1476 3.3555 -0.5657 C 0 0 0 0 0 0 0.2568 2.1435 0.2848 C 0 0 1 0 0 0 0.1954 1.2605 -0.3544 H 0 0 0 0 0 0 1.7018 2.2671 0.7885 C 0 0 0 0 0 0 2.0793 1.0197 1.6002 C 0 0 2 0 0 0 1.9947 0.1512 0.9440 H 0 0 0 0 0 0 1.1009 0.8183 2.7723 C 0 0 0 0 0 0 -0.2999 0.8043 2.3127 N 0 0 0 0 0 0 -0.7125 1.9372 1.4635 C 0 0 0 0 0 0 -1.4886 0.0621 3.3276 S 0 0 0 0 0 0 -2.7457 0.0021 2.5682 O 0 0 0 0 0 0 -0.8893 -1.1544 3.8954 O 0 0 0 0 0 0 -1.6845 1.2601 4.6455 C 0 0 0 0 0 0 -0.9399 1.1213 5.8326 C 0 0 0 0 0 0 -1.1045 2.0559 6.8757 C 0 0 0 0 0 0 -2.0209 3.1268 6.7362 C 0 0 0 0 0 0 -2.7463 3.2655 5.5306 C 0 0 0 0 0 0 -2.5860 2.3295 4.4886 C 0 0 0 0 0 0 -2.2107 4.1317 7.8347 C 0 0 0 0 0 0 -2.4597 5.3117 7.5909 O 0 0 0 0 0 0 -2.1528 3.6471 9.0828 N 0 0 0 0 0 0 -2.4558 4.4204 10.2821 C 0 0 0 0 0 0 -1.3610 5.4587 10.5970 C 0 0 0 0 0 0 -1.7663 6.4225 11.7231 C 0 0 0 0 0 0 -0.8384 7.5536 11.8317 N 0 0 0 0 0 0 0.1343 7.7519 12.7798 C 0 0 0 0 0 0 0.7439 8.9432 12.4732 C 0 0 0 0 0 0 -0.8460 8.5750 10.9618 C 0 0 0 0 0 0 3.5324 1.0862 2.0896 C 0 0 0 0 0 0 0.5148 3.4714 -1.4242 H 0 0 0 0 0 0 -1.1620 3.2434 -0.9501 H 0 0 0 0 0 0 -0.1099 4.2797 0.0114 H 0 0 0 0 0 0 2.3811 2.3787 -0.0577 H 0 0 0 0 0 0 1.8114 3.1627 1.4013 H 0 0 0 0 0 0 1.3269 -0.1253 3.2715 H 0 0 0 0 0 0 1.2210 1.6054 3.5175 H 0 0 0 0 0 0 -0.7727 2.8369 2.0767 H 0 0 0 0 0 0 -1.7158 1.7524 1.0763 H 0 0 0 0 0 0 -0.2508 0.2945 5.9325 H 0 0 0 0 0 0 -0.5179 1.9417 7.7756 H 0 0 0 0 0 0 -3.4392 4.0869 5.4082 H 0 0 0 0 0 0 -3.1511 2.4187 3.5715 H 0 0 0 0 0 0 -2.0142 2.6513 9.1754 H 0 0 0 0 0 0 -3.4200 4.9138 10.1399 H 0 0 0 0 0 0 -2.5814 3.7343 11.1208 H 0 0 0 0 0 0 -0.4308 4.9502 10.8552 H 0 0 0 0 0 0 -1.1468 6.0389 9.6990 H 0 0 0 0 0 0 -2.7635 6.8288 11.5430 H 0 0 0 0 0 0 -1.8031 5.9048 12.6830 H 0 0 0 0 0 0 0.3205 7.0500 13.5849 H 0 0 0 0 0 0 1.5570 9.4688 12.9612 H 0 0 0 0 0 0 -1.5000 8.6836 10.1095 H 0 0 0 0 0 0 3.6921 1.9356 2.7542 H 0 0 0 0 0 0 3.8046 0.1808 2.6332 H 0 0 0 0 0 0 4.2243 1.1836 1.2523 H 0 0 0 0 0 0 0.1174 9.4216 11.3499 N 0 3 0 0 0 0 0.3502 10.2904 10.8775 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 29 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 28 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 56 1 0 0 0 28 52 1 0 0 0 28 56 2 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04005421 > 2_S_9_4_1_3 > 5_R_7_4_29_6 > 30.219 > 7.79011e-05 > 1 > 2_S_9_4_1_3 > 5_R_7_4_29_6 > 2_S_9_4_1_3 > 5_R_7_4_29_6 > ZINC04005421-1397 $$$$ ZINC04013189 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 6.0284 5.1872 -0.4787 C 0 0 0 0 0 0 6.0374 3.8383 0.2478 C 0 0 0 0 0 0 5.7933 2.6589 -0.7059 C 0 0 0 0 0 0 5.7727 1.3895 0.0035 N 0 0 0 0 0 0 6.8419 0.5151 0.1813 C 0 0 0 0 0 0 8.1932 0.5408 -0.2139 C 0 0 0 0 0 0 9.0331 -0.5340 0.1414 C 0 0 0 0 0 0 8.5205 -1.6179 0.8851 C 0 0 0 0 0 0 7.1658 -1.6356 1.2807 C 0 0 0 0 0 0 6.3060 -0.5721 0.9359 C 0 0 0 0 0 0 4.9689 -0.3758 1.2196 N 0 0 0 0 0 0 4.7287 0.7882 0.6208 C 0 0 0 0 0 0 3.4825 1.4577 0.6608 N 0 0 0 0 0 0 2.2565 0.9486 0.8554 C 0 0 0 0 0 0 1.9642 -0.2443 0.8573 O 0 0 0 0 0 0 1.1705 1.9808 0.9417 C 0 0 0 0 0 0 1.3563 3.1807 1.6637 C 0 0 0 0 0 0 0.3075 4.1154 1.7619 C 0 0 0 0 0 0 -0.9402 3.8711 1.1516 C 0 0 0 0 0 0 -1.1330 2.6648 0.4279 C 0 0 0 0 0 0 -0.0786 1.7316 0.3349 C 0 0 0 0 0 0 -2.6743 2.2263 -0.4077 S 0 0 0 0 0 0 -3.4305 3.4356 -0.7600 O 0 0 0 0 0 0 -2.3644 1.2268 -1.4411 O 0 0 0 0 0 0 -3.5702 1.3975 0.8152 N 0 0 0 0 0 0 -3.2248 0.0324 1.2201 C 0 0 0 0 0 0 -3.5561 -0.0317 2.7136 C 0 0 0 0 0 0 -4.6372 1.0320 2.8942 C 0 0 0 0 0 0 -4.2386 2.1204 1.8969 C 0 0 0 0 0 0 -2.1663 5.0716 1.3608 Cl 0 0 0 0 0 0 6.8038 5.2284 -1.2445 H 0 0 0 0 0 0 5.0694 5.3724 -0.9637 H 0 0 0 0 0 0 6.2105 6.0059 0.2182 H 0 0 0 0 0 0 5.2818 3.8511 1.0340 H 0 0 0 0 0 0 6.9974 3.7081 0.7503 H 0 0 0 0 0 0 6.5756 2.6194 -1.4653 H 0 0 0 0 0 0 4.8541 2.7802 -1.2474 H 0 0 0 0 0 0 8.5814 1.3722 -0.7816 H 0 0 0 0 0 0 10.0737 -0.5308 -0.1562 H 0 0 0 0 0 0 9.1691 -2.4408 1.1542 H 0 0 0 0 0 0 6.7688 -2.4623 1.8499 H 0 0 0 0 0 0 3.5181 2.4490 0.5037 H 0 0 0 0 0 0 2.2910 3.3840 2.1677 H 0 0 0 0 0 0 0.4525 5.0276 2.3229 H 0 0 0 0 0 0 -0.2343 0.8099 -0.2093 H 0 0 0 0 0 0 -3.8304 -0.6675 0.6426 H 0 0 0 0 0 0 -2.1757 -0.1905 1.0226 H 0 0 0 0 0 0 -2.6743 0.2340 3.2982 H 0 0 0 0 0 0 -3.8804 -1.0237 3.0299 H 0 0 0 0 0 0 -4.7058 1.4007 3.9181 H 0 0 0 0 0 0 -5.6098 0.6210 2.6194 H 0 0 0 0 0 0 -3.5398 2.8193 2.3549 H 0 0 0 0 0 0 -5.0899 2.6871 1.5162 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 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 41 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 13 42 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 30 1 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 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04013189 > 24.5029 > 8.2126e-05 > 1 > ZINC04013189-1398 $$$$ ZINC04013189 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.9224 5.2206 0.3509 C 0 0 0 0 0 0 6.6182 3.7794 0.7706 C 0 0 0 0 0 0 6.1554 2.9163 -0.4117 C 0 0 0 0 0 0 5.8432 1.5416 0.0047 N 0 0 0 0 0 0 6.8677 0.5886 0.0779 C 0 0 0 0 0 0 8.2365 0.6661 -0.1694 C 0 0 0 0 0 0 8.9867 -0.5178 0.0045 C 0 0 0 0 0 0 8.3740 -1.7229 0.4120 C 0 0 0 0 0 0 6.9850 -1.7944 0.6653 C 0 0 0 0 0 0 6.2541 -0.6201 0.4909 C 0 0 0 0 0 0 4.6646 0.9640 0.3582 C 0 0 0 0 0 0 3.4233 1.6387 0.4003 N 0 0 0 0 0 0 2.2497 1.1009 0.7607 C 0 0 0 0 0 0 2.1242 -0.0830 1.0768 O 0 0 0 0 0 0 1.0619 2.0120 0.6782 C 0 0 0 0 0 0 1.1467 3.3710 1.0554 C 0 0 0 0 0 0 0.0095 4.1987 0.9713 C 0 0 0 0 0 0 -1.2252 3.6921 0.5147 C 0 0 0 0 0 0 -1.3183 2.3243 0.1485 C 0 0 0 0 0 0 -0.1781 1.4974 0.2442 C 0 0 0 0 0 0 -2.8255 1.5529 -0.4798 S 0 0 0 0 0 0 -3.6293 2.5403 -1.2116 O 0 0 0 0 0 0 -2.4449 0.2867 -1.1248 O 0 0 0 0 0 0 -3.6954 1.1248 0.9490 N 0 0 0 0 0 0 -3.3363 -0.0375 1.7619 C 0 0 0 0 0 0 -3.8390 0.2993 3.1695 C 0 0 0 0 0 0 -4.9664 1.3027 2.9296 C 0 0 0 0 0 0 -4.4954 2.0875 1.7047 C 0 0 0 0 0 0 -2.5552 4.7928 0.4474 Cl 0 0 0 0 0 0 7.7149 5.2586 -0.3976 H 0 0 0 0 0 0 6.0426 5.7084 -0.0700 H 0 0 0 0 0 0 7.2498 5.8146 1.2052 H 0 0 0 0 0 0 5.8533 3.7901 1.5484 H 0 0 0 0 0 0 7.5107 3.3471 1.2251 H 0 0 0 0 0 0 6.9092 2.8875 -1.2002 H 0 0 0 0 0 0 5.2608 3.3441 -0.8667 H 0 0 0 0 0 0 8.7127 1.5867 -0.4790 H 0 0 0 0 0 0 10.0557 -0.4995 -0.1794 H 0 0 0 0 0 0 8.9863 -2.6102 0.5328 H 0 0 0 0 0 0 6.5274 -2.7239 0.9779 H 0 0 0 0 0 0 3.4151 2.6062 0.1169 H 0 0 0 0 0 0 2.0706 3.7934 1.4247 H 0 0 0 0 0 0 0.0769 5.2382 1.2610 H 0 0 0 0 0 0 -0.2598 0.4557 -0.0346 H 0 0 0 0 0 0 -3.8373 -0.9172 1.3546 H 0 0 0 0 0 0 -2.2612 -0.2187 1.7395 H 0 0 0 0 0 0 -3.0416 0.7726 3.7438 H 0 0 0 0 0 0 -4.1696 -0.5822 3.7201 H 0 0 0 0 0 0 -5.1612 1.9411 3.7921 H 0 0 0 0 0 0 -5.8896 0.7718 2.6914 H 0 0 0 0 0 0 -3.8705 2.9265 2.0069 H 0 0 0 0 0 0 -5.3189 2.4702 1.0990 H 0 0 0 0 0 0 4.8944 -0.3442 0.6540 N 0 3 0 0 0 0 4.1423 -0.9664 0.9390 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 11 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 11 53 2 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04013189 > 43.4319 > 7.68282e-05 > 1 > ZINC04013189-1399 $$$$ ZINC04013192 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.4191 -1.8878 0.9587 C 0 0 0 0 0 0 1.9418 -0.4782 0.6761 C 0 0 0 0 0 0 0.6626 -0.0651 1.1070 C 0 0 0 0 0 0 0.2170 1.2452 0.8403 C 0 0 0 0 0 0 1.0534 2.1374 0.1418 C 0 0 0 0 0 0 2.3277 1.7298 -0.2966 C 0 0 0 0 0 0 2.7728 0.4202 -0.0273 C 0 0 0 0 0 0 0.4892 3.8079 -0.1827 S 0 0 0 0 0 0 1.2894 4.4049 -1.2623 O 0 0 0 0 0 0 -0.9786 3.7815 -0.2726 O 0 0 0 0 0 0 0.8490 4.6184 1.2758 N 0 0 0 0 0 0 2.1067 4.6988 1.8539 C 0 0 0 0 0 0 3.1412 4.4007 1.2606 O 0 0 0 0 0 0 2.0474 5.0363 3.2972 C 0 0 0 0 0 0 1.1483 5.9225 3.9532 C 0 0 0 0 0 0 1.4618 5.9549 5.2802 C 0 0 0 0 0 0 2.5431 5.1047 5.4753 N 0 0 0 0 0 0 2.9023 4.5367 4.2528 C 0 0 0 0 0 0 4.0453 3.5641 4.1591 C 0 0 0 0 0 0 3.2037 4.8667 6.7533 C 0 0 0 0 0 0 4.3593 5.8531 6.9785 C 0 0 0 0 0 0 5.0929 5.6095 8.3060 C 0 0 0 0 0 0 6.1557 6.5724 8.5180 N 0 0 0 0 0 0 7.3146 6.7215 7.7652 C 0 0 0 0 0 0 8.0314 7.7455 8.3414 C 0 0 0 0 0 0 7.3400 8.2296 9.4485 N 0 0 0 0 0 0 6.2419 7.4881 9.4938 C 0 0 0 0 0 0 0.8295 6.7347 6.3885 C 0 0 0 0 0 0 2.1439 -2.5496 0.1370 H 0 0 0 0 0 0 3.5031 -1.9165 1.0739 H 0 0 0 0 0 0 1.9739 -2.2752 1.8756 H 0 0 0 0 0 0 0.0178 -0.7503 1.6386 H 0 0 0 0 0 0 -0.7623 1.5693 1.1610 H 0 0 0 0 0 0 2.9580 2.4301 -0.8269 H 0 0 0 0 0 0 3.7525 0.1122 -0.3639 H 0 0 0 0 0 0 0.0328 4.6726 1.8743 H 0 0 0 0 0 0 0.3574 6.4953 3.4903 H 0 0 0 0 0 0 4.1672 3.1578 3.1566 H 0 0 0 0 0 0 4.9864 4.0421 4.4299 H 0 0 0 0 0 0 3.8909 2.7123 4.8208 H 0 0 0 0 0 0 2.4707 4.9484 7.5557 H 0 0 0 0 0 0 3.5637 3.8392 6.7893 H 0 0 0 0 0 0 5.0646 5.7795 6.1502 H 0 0 0 0 0 0 3.9757 6.8737 6.9558 H 0 0 0 0 0 0 4.3943 5.6683 9.1420 H 0 0 0 0 0 0 5.5293 4.6101 8.3260 H 0 0 0 0 0 0 7.5335 6.1102 6.9022 H 0 0 0 0 0 0 8.9840 8.1651 8.0502 H 0 0 0 0 0 0 5.4851 7.6161 10.2544 H 0 0 0 0 0 0 1.5657 7.3442 6.9123 H 0 0 0 0 0 0 0.0633 7.4067 6.0012 H 0 0 0 0 0 0 0.3531 6.0720 7.1109 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 36 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 37 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04013192 > -17.9963 > 9.85437e-05 > 1 > ZINC04013192-1400 $$$$ ZINC04013192 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.4132 -1.9806 0.3631 C 0 0 0 0 0 0 1.9428 -0.5428 0.2836 C 0 0 0 0 0 0 0.6417 -0.2007 0.7110 C 0 0 0 0 0 0 0.1994 1.1348 0.6271 C 0 0 0 0 0 0 1.0613 2.1237 0.1146 C 0 0 0 0 0 0 2.3586 1.7886 -0.3182 C 0 0 0 0 0 0 2.8000 0.4532 -0.2320 C 0 0 0 0 0 0 0.4965 3.8218 0.0134 S 0 0 0 0 0 0 1.3451 4.5768 -0.9204 O 0 0 0 0 0 0 -0.9647 3.8094 -0.1503 O 0 0 0 0 0 0 0.7762 4.4119 1.5900 N 0 0 0 0 0 0 2.0099 4.5009 2.2150 C 0 0 0 0 0 0 3.0694 4.2075 1.6639 O 0 0 0 0 0 0 1.9116 4.8767 3.6484 C 0 0 0 0 0 0 0.9358 5.6889 4.2888 C 0 0 0 0 0 0 1.2677 5.8073 5.6065 C 0 0 0 0 0 0 2.4409 5.0892 5.8110 N 0 0 0 0 0 0 2.8268 4.5028 4.6037 C 0 0 0 0 0 0 4.0560 3.6453 4.4724 C 0 0 0 0 0 0 3.1599 4.9996 7.0753 C 0 0 0 0 0 0 4.3553 5.9666 7.0807 C 0 0 0 0 0 0 5.1493 5.9507 8.3947 C 0 0 0 0 0 0 6.3066 6.8509 8.3325 N 0 0 0 0 0 0 7.5794 6.5378 7.9238 C 0 0 0 0 0 0 8.3176 7.6912 8.0168 C 0 0 0 0 0 0 6.2397 8.1484 8.6669 C 0 0 0 0 0 0 0.5656 6.5607 6.6909 C 0 0 0 0 0 0 2.1633 -2.5090 -0.5575 H 0 0 0 0 0 0 3.4932 -2.0317 0.5047 H 0 0 0 0 0 0 1.9403 -2.5015 1.1962 H 0 0 0 0 0 0 -0.0237 -0.9606 1.0959 H 0 0 0 0 0 0 -0.7982 1.4043 0.9419 H 0 0 0 0 0 0 3.0065 2.5610 -0.7085 H 0 0 0 0 0 0 3.7951 0.1989 -0.5683 H 0 0 0 0 0 0 -0.0783 4.4512 2.1338 H 0 0 0 0 0 0 0.0810 6.1570 3.8209 H 0 0 0 0 0 0 4.8867 4.2256 4.0705 H 0 0 0 0 0 0 4.3736 3.2021 5.4132 H 0 0 0 0 0 0 3.8781 2.8155 3.7874 H 0 0 0 0 0 0 2.4817 5.2270 7.8972 H 0 0 0 0 0 0 3.4749 3.9697 7.2399 H 0 0 0 0 0 0 5.0185 5.7176 6.2513 H 0 0 0 0 0 0 3.9911 6.9754 6.8807 H 0 0 0 0 0 0 4.5193 6.2477 9.2353 H 0 0 0 0 0 0 5.5145 4.9451 8.6105 H 0 0 0 0 0 0 7.8631 5.5427 7.5996 H 0 0 0 0 0 0 9.3603 7.8847 7.7910 H 0 0 0 0 0 0 5.3657 8.6767 9.0150 H 0 0 0 0 0 0 1.2323 7.2767 7.1704 H 0 0 0 0 0 0 -0.2812 7.1179 6.2886 H 0 0 0 0 0 0 0.1786 5.8816 7.4511 H 0 0 0 0 0 0 7.4633 8.6613 8.4764 N 0 3 0 0 0 0 7.7196 9.6305 8.6419 H 0 0 0 0 0 0 1 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 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 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 52 1 0 0 0 26 48 1 0 0 0 26 52 2 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04013192 > 16.7265 > 5.75803e-05 > 1 > ZINC04013192-1401 $$$$ ZINC04018814 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.7692 0.5285 -3.8270 C 0 0 0 0 0 0 0.8239 0.6330 -2.4101 O 0 0 0 0 0 0 1.5161 1.7004 -1.8765 C 0 0 0 0 0 0 2.4866 2.4466 -2.5886 C 0 0 0 0 0 0 3.1319 3.5406 -1.9786 C 0 0 0 0 0 0 2.8139 3.9014 -0.6554 C 0 0 0 0 0 0 1.8530 3.1639 0.0606 C 0 0 0 0 0 0 1.2142 2.0652 -0.5468 C 0 0 0 0 0 0 0.2790 1.3693 0.1122 N 0 0 0 0 0 0 -1.3105 1.9314 0.4231 S 0 0 0 0 0 0 -2.0765 0.7354 0.8007 O 0 0 0 0 0 0 -1.1677 3.0829 1.3267 O 0 0 0 0 0 0 -1.8248 2.4865 -1.1987 C 0 0 0 0 0 0 -1.6569 3.8357 -1.5635 C 0 0 0 0 0 0 -1.9555 4.2445 -2.8786 C 0 0 0 0 0 0 -2.3985 3.3010 -3.8314 C 0 0 0 0 0 0 -2.6013 1.9548 -3.4424 C 0 0 0 0 0 0 -2.3118 1.5475 -2.1261 C 0 0 0 0 0 0 -2.6544 3.7521 -5.1501 N 0 0 0 0 0 0 -2.4343 3.0897 -6.2992 C 0 0 0 0 0 0 -1.9481 1.9595 -6.3376 O 0 0 0 0 0 0 -2.7892 3.8079 -7.6232 C 0 0 0 0 0 0 -1.5111 3.9278 -8.4975 C 0 0 0 0 0 0 -1.8453 4.5879 -9.8528 C 0 0 0 0 0 0 -2.8815 3.7254 -10.6032 C 0 0 0 0 0 0 -4.1652 3.6178 -9.7540 C 0 0 0 0 0 0 -3.8319 2.9577 -8.3985 C 0 0 0 0 0 0 -4.7475 5.0263 -9.5157 C 0 0 0 0 0 0 -3.7077 5.8878 -8.7694 C 0 0 0 0 0 0 -2.4220 5.9989 -9.6149 C 0 0 0 0 0 0 -3.3769 5.2362 -7.4096 C 0 0 0 0 0 0 0.4480 1.4644 -4.2880 H 0 0 0 0 0 0 1.7334 0.2338 -4.2422 H 0 0 0 0 0 0 0.0437 -0.2362 -4.1043 H 0 0 0 0 0 0 2.7530 2.1951 -3.6036 H 0 0 0 0 0 0 3.8724 4.1044 -2.5277 H 0 0 0 0 0 0 3.3061 4.7416 -0.1873 H 0 0 0 0 0 0 1.6033 3.4415 1.0754 H 0 0 0 0 0 0 0.2033 0.4479 -0.2912 H 0 0 0 0 0 0 -1.2731 4.5393 -0.8388 H 0 0 0 0 0 0 -1.8056 5.2781 -3.1546 H 0 0 0 0 0 0 -2.9602 1.2208 -4.1500 H 0 0 0 0 0 0 -2.4299 0.5149 -1.8314 H 0 0 0 0 0 0 -2.9525 4.7083 -5.2546 H 0 0 0 0 0 0 -0.7489 4.5097 -7.9773 H 0 0 0 0 0 0 -1.0720 2.9431 -8.6690 H 0 0 0 0 0 0 -0.9370 4.6637 -10.4520 H 0 0 0 0 0 0 -2.4749 2.7326 -10.8013 H 0 0 0 0 0 0 -3.1064 4.1640 -11.5764 H 0 0 0 0 0 0 -4.8981 3.0073 -10.2830 H 0 0 0 0 0 0 -3.4524 1.9479 -8.5667 H 0 0 0 0 0 0 -4.7414 2.8414 -7.8071 H 0 0 0 0 0 0 -5.0113 5.4913 -10.4667 H 0 0 0 0 0 0 -5.6719 4.9616 -8.9402 H 0 0 0 0 0 0 -4.1179 6.8850 -8.6042 H 0 0 0 0 0 0 -1.6876 6.6283 -9.1106 H 0 0 0 0 0 0 -2.6372 6.4839 -10.5682 H 0 0 0 0 0 0 -4.2836 5.1928 -6.8036 H 0 0 0 0 0 0 -2.6678 5.8694 -6.8740 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 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC04018814 > 12.5073 > 8.75997e-05 > 1 > ZINC04018814-1402 $$$$ ZINC04030183 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.3444 1.7593 0.7438 C 0 0 0 0 0 0 4.7304 3.0371 0.1957 C 0 0 0 0 0 0 5.4856 4.2292 0.2312 C 0 0 0 0 0 0 4.9579 5.4436 -0.2611 C 0 0 0 0 0 0 3.6525 5.4426 -0.7952 C 0 0 0 0 0 0 2.8936 4.2587 -0.8318 C 0 0 0 0 0 0 3.4192 3.0446 -0.3399 C 0 0 0 0 0 0 2.6187 1.8063 -0.3712 C 0 0 0 0 0 0 1.3073 1.6681 -0.0794 C 0 0 0 0 0 0 0.5989 0.3871 -0.1921 C 0 0 0 0 0 0 1.1354 -0.6474 -0.5870 O 0 0 0 0 0 0 -0.7340 0.4370 0.1838 N 0 0 0 0 0 0 -1.0306 1.6259 0.5596 C 0 0 0 0 0 0 0.2054 2.8949 0.5364 S 0 0 0 0 0 0 -2.2625 2.0728 1.0125 N 0 0 0 0 0 0 -3.4457 1.4702 1.2461 C 0 0 0 0 0 0 -3.9009 0.3868 0.4629 C 0 0 0 0 0 0 -5.1491 -0.2106 0.7235 C 0 0 0 0 0 0 -5.9692 0.2704 1.7731 C 0 0 0 0 0 0 -5.5123 1.3551 2.5461 C 0 0 0 0 0 0 -4.2643 1.9530 2.2876 C 0 0 0 0 0 0 -7.2017 -0.2516 2.0981 O 0 0 0 0 0 0 -7.6746 -1.3636 1.3520 C 0 0 0 0 0 0 5.6827 6.5867 -0.2298 N 0 0 0 0 0 0 6.7099 6.8901 0.7676 C 0 0 0 0 0 0 8.0989 6.9917 0.1097 C 0 0 0 0 0 0 8.0688 7.9812 -0.9154 O 0 0 0 0 0 0 7.1215 7.6600 -1.9310 C 0 0 0 0 0 0 5.7061 7.5552 -1.3271 C 0 0 0 0 0 0 5.5128 1.0431 -0.0608 H 0 0 0 0 0 0 6.3021 1.9507 1.2284 H 0 0 0 0 0 0 4.6850 1.3025 1.4824 H 0 0 0 0 0 0 6.4891 4.1981 0.6262 H 0 0 0 0 0 0 3.2122 6.3544 -1.1690 H 0 0 0 0 0 0 1.9028 4.2901 -1.2585 H 0 0 0 0 0 0 3.1493 0.9353 -0.7299 H 0 0 0 0 0 0 -2.2708 3.0168 1.3645 H 0 0 0 0 0 0 -3.2969 0.0021 -0.3463 H 0 0 0 0 0 0 -5.4519 -1.0377 0.1007 H 0 0 0 0 0 0 -6.1296 1.7293 3.3495 H 0 0 0 0 0 0 -3.9465 2.7790 2.9066 H 0 0 0 0 0 0 -7.0046 -2.2195 1.4438 H 0 0 0 0 0 0 -8.6491 -1.6658 1.7354 H 0 0 0 0 0 0 -7.7988 -1.1124 0.2978 H 0 0 0 0 0 0 6.4633 7.8430 1.2378 H 0 0 0 0 0 0 6.7201 6.1567 1.5737 H 0 0 0 0 0 0 8.4054 6.0291 -0.3030 H 0 0 0 0 0 0 8.8464 7.2733 0.8514 H 0 0 0 0 0 0 7.4015 6.7248 -2.4189 H 0 0 0 0 0 0 7.1462 8.4359 -2.6963 H 0 0 0 0 0 0 5.0062 7.2822 -2.1169 H 0 0 0 0 0 0 5.3898 8.5284 -0.9495 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 24 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 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 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04030183 > 25.7899 > 8.14595e-05 > 1 > ZINC04030183-1403 $$$$ ZINC04034366 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.5787 3.6440 -2.2095 C 0 0 0 0 0 0 -6.5366 2.4865 -1.9216 C 0 0 0 0 0 0 -5.7721 1.3757 -1.4788 O 0 0 0 0 0 0 -6.4188 0.1819 -1.2324 C 0 0 0 0 0 0 -7.8268 0.0258 -1.2707 C 0 0 0 0 0 0 -8.4139 -1.2254 -1.0042 C 0 0 0 0 0 0 -7.6030 -2.3335 -0.7011 C 0 0 0 0 0 0 -6.2042 -2.1903 -0.6591 C 0 0 0 0 0 0 -5.6086 -0.9321 -0.9138 C 0 0 0 0 0 0 -4.2056 -0.7153 -0.9079 N 0 0 0 0 0 0 -3.2412 -1.3916 -0.2658 C 0 0 0 0 0 0 -3.4363 -2.3993 0.4106 O 0 0 0 0 0 0 -1.8141 -0.8459 -0.3768 C 0 0 0 0 0 0 -1.5896 0.4859 0.1900 N 0 0 0 0 0 0 -1.1638 0.6108 1.4712 C 0 0 0 0 0 0 -0.1054 1.4934 1.7882 C 0 0 0 0 0 0 0.3435 1.6372 3.1145 C 0 0 0 0 0 0 -0.2568 0.8944 4.1490 C 0 0 0 0 0 0 -1.3027 0.0021 3.8451 C 0 0 0 0 0 0 -1.7499 -0.1402 2.5181 C 0 0 0 0 0 0 0.2245 1.0474 5.5769 C 0 0 0 0 0 0 -1.7271 1.8044 -0.9352 S 0 0 0 0 0 0 -0.3688 2.0755 -1.4281 O 0 0 0 0 0 0 -2.8292 1.4780 -1.8510 O 0 0 0 0 0 0 -2.2581 3.2512 0.0347 C 0 0 0 0 0 0 -1.6577 4.4781 0.0440 C 0 0 0 0 0 0 -2.4188 5.2279 0.9176 N 0 0 0 0 0 0 -2.2481 6.1959 1.1583 H 0 0 0 0 0 0 -3.4556 4.5450 1.4532 N 0 0 0 0 0 0 -3.3676 3.3290 0.9257 C 0 0 0 0 0 0 -4.3772 2.2954 1.3270 C 0 0 0 0 0 0 -0.4657 5.0310 -0.6650 C 0 0 0 0 0 0 -5.0454 3.9452 -1.3083 H 0 0 0 0 0 0 -4.8367 3.3590 -2.9558 H 0 0 0 0 0 0 -6.1174 4.5140 -2.5840 H 0 0 0 0 0 0 -7.0869 2.2325 -2.8289 H 0 0 0 0 0 0 -7.2537 2.7854 -1.1557 H 0 0 0 0 0 0 -8.4804 0.8527 -1.5004 H 0 0 0 0 0 0 -9.4882 -1.3357 -1.0355 H 0 0 0 0 0 0 -8.0512 -3.2962 -0.5022 H 0 0 0 0 0 0 -5.6045 -3.0602 -0.4368 H 0 0 0 0 0 0 -3.9118 0.1464 -1.3650 H 0 0 0 0 0 0 -1.5358 -0.8384 -1.4315 H 0 0 0 0 0 0 -1.1318 -1.5575 0.0906 H 0 0 0 0 0 0 0.3834 2.0685 1.0160 H 0 0 0 0 0 0 1.1528 2.3190 3.3314 H 0 0 0 0 0 0 -1.7704 -0.5780 4.6275 H 0 0 0 0 0 0 -2.5613 -0.8262 2.3287 H 0 0 0 0 0 0 1.0262 0.3377 5.7819 H 0 0 0 0 0 0 0.6023 2.0546 5.7549 H 0 0 0 0 0 0 -0.5861 0.8639 6.2829 H 0 0 0 0 0 0 -4.1990 1.3445 0.8329 H 0 0 0 0 0 0 -4.3451 2.1175 2.4016 H 0 0 0 0 0 0 -5.3869 2.6149 1.0704 H 0 0 0 0 0 0 -0.5464 4.8662 -1.7398 H 0 0 0 0 0 0 -0.3597 6.1027 -0.4973 H 0 0 0 0 0 0 0.4467 4.5431 -0.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04034366 > -25.9068 > 0.000108139 > 1 > ZINC04034366-1404 $$$$ ZINC04034819 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.3954 7.7186 1.2524 C 0 0 0 0 0 0 2.1156 6.9334 1.4512 C 0 0 0 0 0 0 0.8664 7.5609 1.2653 C 0 0 0 0 0 0 -0.3246 6.8343 1.4534 C 0 0 0 0 0 0 -0.2687 5.4756 1.8250 C 0 0 0 0 0 0 0.9787 4.8461 2.0144 C 0 0 0 0 0 0 2.1689 5.5755 1.8287 C 0 0 0 0 0 0 -1.4594 4.7443 2.0051 N 0 0 0 0 0 0 -2.1233 4.0268 1.0851 C 0 0 0 0 0 0 -3.2131 3.4539 1.6101 N 0 0 0 0 0 0 -3.2470 3.8471 2.9433 N 0 0 0 0 0 0 -2.1726 4.6227 3.1330 C 0 0 0 0 0 0 -1.7198 5.3941 4.6534 S 0 0 0 0 0 0 -3.1351 4.8617 5.6773 C 0 0 0 0 0 0 -3.1114 5.3697 7.1194 C 0 0 0 0 0 0 -4.0327 5.0601 7.8721 O 0 0 0 0 0 0 -2.0661 6.1341 7.4719 N 0 0 0 0 0 0 -1.7740 6.7369 8.7117 C 0 0 0 0 0 0 -2.5540 6.6637 9.8992 C 0 0 0 0 0 0 -1.8342 7.4094 10.7884 C 0 0 0 0 0 0 -0.7117 7.8957 10.1947 O 0 0 0 0 0 0 -0.6818 7.4598 8.8650 N 0 0 0 0 0 0 -2.0420 7.7701 12.2178 C 0 0 0 0 0 0 -1.6984 3.8886 -0.3469 C 0 0 0 0 0 0 -1.8573 5.1507 -1.1458 C 0 0 0 0 0 0 -0.9029 5.9270 -1.7458 C 0 0 0 0 0 0 -1.5532 7.0219 -2.3750 C 0 0 0 0 0 0 -2.8921 6.8851 -2.1514 C 0 0 0 0 0 0 -3.0923 5.7388 -1.4028 N 0 0 0 0 0 0 -4.3919 5.2591 -0.9665 C 0 0 0 0 0 0 3.6843 8.2084 2.1827 H 0 0 0 0 0 0 4.2109 7.0655 0.9402 H 0 0 0 0 0 0 3.2671 8.4842 0.4866 H 0 0 0 0 0 0 0.8143 8.6003 0.9744 H 0 0 0 0 0 0 -1.2786 7.3173 1.2957 H 0 0 0 0 0 0 1.0272 3.8067 2.3055 H 0 0 0 0 0 0 3.1218 5.0888 1.9791 H 0 0 0 0 0 0 -4.0612 5.2013 5.2121 H 0 0 0 0 0 0 -3.1713 3.7719 5.7002 H 0 0 0 0 0 0 -1.3892 6.3024 6.7426 H 0 0 0 0 0 0 -3.4877 6.1485 10.0692 H 0 0 0 0 0 0 -2.9646 7.3342 12.6005 H 0 0 0 0 0 0 -1.2156 7.4081 12.8292 H 0 0 0 0 0 0 -2.1023 8.8519 12.3359 H 0 0 0 0 0 0 -2.2724 3.0847 -0.8081 H 0 0 0 0 0 0 -0.6581 3.5641 -0.3685 H 0 0 0 0 0 0 0.1607 5.7346 -1.7252 H 0 0 0 0 0 0 -1.0896 7.8236 -2.9321 H 0 0 0 0 0 0 -3.7234 7.5033 -2.4607 H 0 0 0 0 0 0 -4.4598 4.1788 -1.0944 H 0 0 0 0 0 0 -4.5414 5.5056 0.0851 H 0 0 0 0 0 0 -5.1834 5.7265 -1.5526 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 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 38 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 18 22 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 23 1 0 0 0 21 22 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04034819 > -16.2192 > 6.08147e-05 > 1 > ZINC04034819-1405 $$$$ ZINC04035061 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 1.0231 6.5604 0.3187 C 0 0 0 0 0 0 0.0102 5.4529 0.3464 C 0 0 0 0 0 0 0.2792 4.0461 0.4213 C 0 0 0 0 0 0 1.4232 3.2213 0.4883 C 0 0 0 0 0 0 1.2915 1.8172 0.5494 C 0 0 0 0 0 0 0.0201 1.2030 0.5544 C 0 0 0 0 0 0 -1.1384 2.0056 0.4881 C 0 0 0 0 0 0 -0.9823 3.4007 0.4229 C 0 0 0 0 0 0 -1.9775 4.3473 0.3528 O 0 0 0 0 0 0 -1.3660 5.5830 0.3080 C 0 0 0 0 0 0 -2.2437 6.7742 0.2294 C 0 0 0 0 0 0 -1.7884 7.9134 0.1511 O 0 0 0 0 0 0 -3.5548 6.5163 0.2535 N 0 0 0 0 0 0 -4.6019 7.5266 0.2117 C 0 0 0 0 0 0 -5.9560 6.9684 -0.2003 C 0 0 0 0 0 0 -6.0868 6.0531 -1.2635 C 0 0 0 0 0 0 -7.3685 5.5909 -1.6056 C 0 0 0 0 0 0 -8.4719 6.0696 -0.8795 C 0 0 0 0 0 0 -8.3589 6.9543 0.1289 N 0 0 0 0 0 0 -7.1292 7.3956 0.4538 C 0 0 0 0 0 0 2.7705 0.8083 0.6218 S 0 0 0 0 0 0 3.8509 1.6183 1.2031 O 0 0 0 0 0 0 2.4147 -0.5048 1.1788 O 0 0 0 0 0 0 3.1285 0.5922 -1.0558 N 0 0 0 0 0 0 2.3647 -0.3976 -1.8343 C 0 0 0 0 0 0 3.2858 -1.5147 -2.3499 C 0 0 0 0 0 0 4.0448 -1.1522 -3.6343 C 0 0 0 0 0 0 4.9613 0.0723 -3.4980 C 0 0 0 0 0 0 4.1884 1.3761 -3.2402 C 0 0 0 0 0 0 3.8907 1.6475 -1.7524 C 0 0 0 0 0 0 0.9438 7.1445 -0.5988 H 0 0 0 0 0 0 0.8803 7.2459 1.1548 H 0 0 0 0 0 0 2.0423 6.1786 0.3788 H 0 0 0 0 0 0 2.4112 3.6560 0.5029 H 0 0 0 0 0 0 -0.0493 0.1251 0.6144 H 0 0 0 0 0 0 -2.1242 1.5664 0.4934 H 0 0 0 0 0 0 -3.8064 5.5442 0.3524 H 0 0 0 0 0 0 -4.6730 7.9955 1.1947 H 0 0 0 0 0 0 -4.3322 8.3167 -0.4922 H 0 0 0 0 0 0 -5.2209 5.7105 -1.8114 H 0 0 0 0 0 0 -7.5088 4.8870 -2.4125 H 0 0 0 0 0 0 -9.4714 5.7363 -1.1171 H 0 0 0 0 0 0 -7.0809 8.1085 1.2640 H 0 0 0 0 0 0 1.6108 -0.8473 -1.1874 H 0 0 0 0 0 0 1.8069 0.0851 -2.6366 H 0 0 0 0 0 0 2.6787 -2.3973 -2.5547 H 0 0 0 0 0 0 3.9842 -1.8135 -1.5664 H 0 0 0 0 0 0 3.3342 -0.9894 -4.4455 H 0 0 0 0 0 0 4.6474 -2.0101 -3.9351 H 0 0 0 0 0 0 5.5207 0.1789 -4.4281 H 0 0 0 0 0 0 5.7058 -0.0904 -2.7172 H 0 0 0 0 0 0 3.2776 1.4120 -3.8384 H 0 0 0 0 0 0 4.7963 2.2062 -3.6025 H 0 0 0 0 0 0 3.3426 2.5857 -1.6630 H 0 0 0 0 0 0 4.8301 1.7972 -1.2176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04035061 > -33.5864 > 9.90123e-05 > 1 > ZINC04035061-1406 $$$$ ZINC04035221 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.4418 6.6038 -0.8704 C 0 0 0 0 0 0 -1.6746 5.3892 -0.4563 C 0 0 0 0 0 0 -0.3158 5.2585 -0.3375 C 0 0 0 0 0 0 -0.0588 3.9129 0.0765 C 0 0 0 0 0 0 1.1088 3.1676 0.3627 C 0 0 0 0 0 0 1.0331 1.8153 0.7545 C 0 0 0 0 0 0 -0.2169 1.1780 0.8678 C 0 0 0 0 0 0 -1.3946 1.8964 0.5905 C 0 0 0 0 0 0 -1.3126 3.2479 0.2016 C 0 0 0 0 0 0 -2.2891 4.1807 -0.1258 N 0 0 0 0 0 0 -3.7186 3.9219 -0.1302 C 0 0 0 0 0 0 -4.1771 3.3491 -1.4783 C 0 0 0 0 0 0 -5.6090 3.0854 -1.4688 N 0 0 0 0 0 0 -6.2963 2.6803 -2.5417 C 0 0 0 0 0 0 -5.7864 2.5240 -3.6478 O 0 0 0 0 0 0 -7.7726 2.4975 -2.3344 C 0 0 0 0 0 0 -8.2824 1.9896 -1.1147 C 0 0 0 0 0 0 -9.6703 1.8065 -0.9462 C 0 0 0 0 0 0 -10.5493 2.1148 -2.0024 C 0 0 0 0 0 0 -10.0547 2.6213 -3.2191 C 0 0 0 0 0 0 -8.6668 2.8010 -3.3862 C 0 0 0 0 0 0 -12.3130 1.8769 -1.7890 S 0 0 0 0 0 0 -12.6103 1.8995 -0.3493 O 0 0 0 0 0 0 -13.0165 2.7768 -2.7142 O 0 0 0 0 0 0 -12.5894 0.2612 -2.3409 N 0 0 0 0 0 0 -12.5530 -0.0241 -3.7861 C 0 0 0 0 0 0 -11.2208 -0.6856 -4.1873 C 0 0 0 0 0 0 -10.9751 -1.8270 -3.3754 O 0 0 0 0 0 0 -10.8613 -1.4901 -1.9989 C 0 0 0 0 0 0 -12.1783 -0.8720 -1.4942 C 0 0 0 0 0 0 -3.1127 6.3817 -1.7004 H 0 0 0 0 0 0 -3.0364 6.9904 -0.0426 H 0 0 0 0 0 0 -1.7691 7.3983 -1.1943 H 0 0 0 0 0 0 0.4319 6.0155 -0.5219 H 0 0 0 0 0 0 2.0729 3.6456 0.2763 H 0 0 0 0 0 0 1.9390 1.2642 0.9669 H 0 0 0 0 0 0 -0.2699 0.1400 1.1661 H 0 0 0 0 0 0 -2.3539 1.4107 0.6737 H 0 0 0 0 0 0 -3.9454 3.2275 0.6796 H 0 0 0 0 0 0 -4.2503 4.8452 0.1006 H 0 0 0 0 0 0 -3.9406 4.0470 -2.2840 H 0 0 0 0 0 0 -3.6435 2.4227 -1.6995 H 0 0 0 0 0 0 -6.1233 3.2450 -0.6181 H 0 0 0 0 0 0 -7.6164 1.7259 -0.3058 H 0 0 0 0 0 0 -10.0685 1.4245 -0.0171 H 0 0 0 0 0 0 -10.7418 2.8627 -4.0173 H 0 0 0 0 0 0 -8.2834 3.1775 -4.3252 H 0 0 0 0 0 0 -13.3774 -0.6966 -4.0249 H 0 0 0 0 0 0 -12.7229 0.8862 -4.3620 H 0 0 0 0 0 0 -10.3884 0.0132 -4.1061 H 0 0 0 0 0 0 -11.2618 -0.9994 -5.2306 H 0 0 0 0 0 0 -10.0206 -0.8125 -1.8505 H 0 0 0 0 0 0 -10.6353 -2.3948 -1.4340 H 0 0 0 0 0 0 -12.0872 -0.5611 -0.4531 H 0 0 0 0 0 0 -12.9659 -1.6256 -1.5218 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04035221 > -2.69456 > 7.86596e-05 > 1 > ZINC04035221-1407 $$$$ ZINC04035985 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 8.8854 9.7033 1.6661 C 0 0 0 0 0 0 8.4694 8.2786 1.9679 C 0 0 0 0 0 0 8.9670 7.2154 1.1877 C 0 0 0 0 0 0 8.5835 5.8901 1.4703 C 0 0 0 0 0 0 7.7018 5.6153 2.5370 C 0 0 0 0 0 0 7.1989 6.6846 3.3114 C 0 0 0 0 0 0 7.5821 8.0098 3.0295 C 0 0 0 0 0 0 7.2726 4.1756 2.8191 C 0 0 2 0 0 0 8.0056 3.5002 2.3736 H 0 0 0 0 0 0 5.8832 3.8603 2.2636 C 0 0 0 0 0 0 5.2021 3.3019 3.4657 C 0 0 0 0 0 0 5.9311 3.2917 4.5197 N 0 0 0 0 0 0 7.1584 3.8043 4.2363 N 0 0 0 0 0 0 8.1474 3.9517 5.1488 C 0 0 0 0 0 0 9.2957 4.2423 4.8155 O 0 0 0 0 0 0 7.8529 3.7246 6.6469 C 0 0 0 0 0 0 8.3976 2.3577 7.0935 C 0 0 0 0 0 0 8.4523 4.8598 7.4970 C 0 0 0 0 0 0 3.8071 2.8105 3.4110 C 0 0 0 0 0 0 3.2417 2.2052 4.5538 C 0 0 0 0 0 0 1.9150 1.7349 4.5063 C 0 0 0 0 0 0 1.1461 1.8675 3.3295 C 0 0 0 0 0 0 1.7246 2.4771 2.1917 C 0 0 0 0 0 0 3.0516 2.9485 2.2267 C 0 0 0 0 0 0 -0.1184 1.4046 3.3377 N 0 0 0 0 0 0 -1.3320 1.4199 2.1164 S 0 0 0 0 0 0 -2.4634 0.6888 2.6974 O 0 0 0 0 0 0 -0.6894 0.9793 0.8725 O 0 0 0 0 0 0 -1.7732 3.1792 1.9846 C 0 0 0 0 0 0 8.1980 10.1524 0.9491 H 0 0 0 0 0 0 8.8829 10.3095 2.5724 H 0 0 0 0 0 0 9.8909 9.7338 1.2456 H 0 0 0 0 0 0 9.6485 7.4107 0.3722 H 0 0 0 0 0 0 8.9767 5.0845 0.8677 H 0 0 0 0 0 0 6.5191 6.4894 4.1282 H 0 0 0 0 0 0 7.1945 8.8169 3.6341 H 0 0 0 0 0 0 5.9319 3.1350 1.4513 H 0 0 0 0 0 0 5.3694 4.7552 1.9106 H 0 0 0 0 0 0 6.7781 3.7396 6.8232 H 0 0 0 0 0 0 9.4796 2.3012 6.9647 H 0 0 0 0 0 0 8.1758 2.1689 8.1436 H 0 0 0 0 0 0 7.9524 1.5499 6.5114 H 0 0 0 0 0 0 8.0915 5.8332 7.1626 H 0 0 0 0 0 0 8.1827 4.7502 8.5472 H 0 0 0 0 0 0 9.5414 4.8740 7.4328 H 0 0 0 0 0 0 3.8121 2.0938 5.4652 H 0 0 0 0 0 0 1.4955 1.2725 5.3881 H 0 0 0 0 0 0 1.1701 2.5808 1.2714 H 0 0 0 0 0 0 3.4637 3.4044 1.3392 H 0 0 0 0 0 0 -0.3763 0.8310 4.1255 H 0 0 0 0 0 0 -0.9046 3.7516 1.6710 H 0 0 0 0 0 0 -2.1330 3.5282 2.9496 H 0 0 0 0 0 0 -2.5636 3.2736 1.2425 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 19 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 18 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04035985 > 8_S_13_5_10_9 > -37.3638 > 7.23643e-05 > 1 > 8_S_13_5_10_9 > 8_S_13_5_10_9 > ZINC04035985-1408 $$$$ ZINC04035997 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.3323 6.0612 -3.9620 C 0 0 0 0 0 0 -1.7200 6.4083 -2.5027 C 0 0 0 0 0 0 -3.1373 5.8346 -2.2683 C 0 0 0 0 0 0 -1.7117 7.9487 -2.3839 C 0 0 0 0 0 0 -0.6811 5.7701 -1.5266 C 0 0 0 0 0 0 0.3236 5.2368 -1.9985 O 0 0 0 0 0 0 -0.8572 5.8080 -0.1808 N 0 0 0 0 0 0 -0.0456 5.0381 0.7734 C 0 0 1 0 0 0 0.9675 5.4424 0.7255 H 0 0 0 0 0 0 -0.6675 5.3843 2.1270 C 0 0 0 0 0 0 -1.7267 6.3512 1.7256 C 0 0 0 0 0 0 -1.7958 6.5510 0.4621 N 0 0 0 0 0 0 -2.6085 7.0004 2.7212 C 0 0 0 0 0 0 -2.4524 6.7233 4.0964 C 0 0 0 0 0 0 -3.3013 7.3487 5.0305 C 0 0 0 0 0 0 -4.3068 8.2469 4.6023 C 0 0 0 0 0 0 -4.4522 8.5121 3.2232 C 0 0 0 0 0 0 -3.6074 7.8949 2.2804 C 0 0 0 0 0 0 -5.1384 8.8654 5.4622 N 0 0 0 0 0 0 -5.2490 8.7844 7.1785 S 0 0 0 0 0 0 -6.4218 9.5962 7.5212 O 0 0 0 0 0 0 -5.1626 7.3656 7.5442 O 0 0 0 0 0 0 -3.7503 9.6499 7.7370 C 0 0 0 0 0 0 0.0174 3.5303 0.5245 C 0 0 0 0 0 0 1.2371 2.8385 0.6881 C 0 0 0 0 0 0 1.2988 1.4474 0.4720 C 0 0 0 0 0 0 0.1423 0.7393 0.0958 C 0 0 0 0 0 0 -1.0780 1.4216 -0.0636 C 0 0 0 0 0 0 -1.1419 2.8122 0.1518 C 0 0 0 0 0 0 0.2028 -0.5972 -0.1081 F 0 0 0 0 0 0 -1.3013 4.9820 -4.1210 H 0 0 0 0 0 0 -2.0416 6.4746 -4.6790 H 0 0 0 0 0 0 -0.3479 6.4548 -4.2205 H 0 0 0 0 0 0 -3.5941 6.2080 -1.3531 H 0 0 0 0 0 0 -3.8123 6.1014 -3.0816 H 0 0 0 0 0 0 -3.1178 4.7457 -2.2059 H 0 0 0 0 0 0 -0.6979 8.3448 -2.4573 H 0 0 0 0 0 0 -2.3002 8.4097 -3.1773 H 0 0 0 0 0 0 -2.1304 8.2953 -1.4402 H 0 0 0 0 0 0 -1.1071 4.5136 2.6151 H 0 0 0 0 0 0 0.0625 5.8372 2.7979 H 0 0 0 0 0 0 -1.7013 6.0366 4.4567 H 0 0 0 0 0 0 -3.1733 7.1115 6.0757 H 0 0 0 0 0 0 -5.2132 9.1938 2.8716 H 0 0 0 0 0 0 -3.7368 8.1124 1.2295 H 0 0 0 0 0 0 -5.9264 9.3417 5.0518 H 0 0 0 0 0 0 -3.7654 10.6681 7.3553 H 0 0 0 0 0 0 -3.7566 9.6662 8.8251 H 0 0 0 0 0 0 -2.8695 9.1218 7.3825 H 0 0 0 0 0 0 2.1334 3.3716 0.9698 H 0 0 0 0 0 0 2.2329 0.9187 0.5899 H 0 0 0 0 0 0 -1.9623 0.8740 -0.3536 H 0 0 0 0 0 0 -2.0828 3.3283 0.0253 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04035997 > 8_S_7_24_10_9 > -29.3327 > 5.93562e-05 > 1 > 8_S_7_24_10_9 > 8_S_7_24_10_9 > ZINC04035997-1409 $$$$ ZINC04036039 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.9700 -2.4153 -5.3034 C 0 0 0 0 0 0 1.5195 -1.9776 -5.1967 C 0 0 0 0 0 0 0.8771 -1.4799 -6.3511 C 0 0 0 0 0 0 -0.4650 -1.0619 -6.2998 C 0 0 0 0 0 0 -1.1777 -1.1412 -5.0910 C 0 0 0 0 0 0 -0.5448 -1.6354 -3.9360 C 0 0 0 0 0 0 0.8077 -2.0490 -3.9702 C 0 0 0 0 0 0 1.4535 -2.6074 -2.6941 C 0 0 2 0 0 0 2.5370 -2.4998 -2.7464 H 0 0 0 0 0 0 1.0981 -4.0766 -2.4638 C 0 0 0 0 0 0 0.5714 -4.0390 -1.0715 C 0 0 0 0 0 0 0.5628 -2.8688 -0.5503 N 0 0 0 0 0 0 1.0523 -1.9610 -1.4354 N 0 0 0 0 0 0 1.1883 -0.6321 -1.1938 C 0 0 0 0 0 0 1.8688 0.0631 -1.9489 O 0 0 0 0 0 0 0.5166 0.0425 0.0444 C 0 0 0 0 0 0 0.6839 1.5793 -0.0564 C 0 0 0 0 0 0 1.2042 -0.4064 1.3528 C 0 0 0 0 0 0 -1.0038 -0.2398 0.0840 C 0 0 0 0 0 0 0.1079 -5.2624 -0.3803 C 0 0 0 0 0 0 0.0821 -6.4974 -1.0633 C 0 0 0 0 0 0 -0.3636 -7.6523 -0.3912 C 0 0 0 0 0 0 -0.7826 -7.5843 0.9582 C 0 0 0 0 0 0 -0.7494 -6.3421 1.6286 C 0 0 0 0 0 0 -0.3085 -5.1803 0.9658 C 0 0 0 0 0 0 -1.2160 -8.6641 1.6362 N 0 0 0 0 0 0 -1.4121 -10.3015 1.1412 S 0 0 0 0 0 0 -0.1937 -10.6747 0.4128 O 0 0 0 0 0 0 -1.8326 -11.0155 2.3518 O 0 0 0 0 0 0 -2.8142 -10.2259 -0.0147 C 0 0 0 0 0 0 3.0972 -3.4327 -4.9336 H 0 0 0 0 0 0 3.3173 -2.3936 -6.3366 H 0 0 0 0 0 0 3.6090 -1.7469 -4.7250 H 0 0 0 0 0 0 1.4128 -1.4113 -7.2869 H 0 0 0 0 0 0 -0.9465 -0.6788 -7.1877 H 0 0 0 0 0 0 -2.2084 -0.8207 -5.0481 H 0 0 0 0 0 0 -1.1056 -1.6940 -3.0145 H 0 0 0 0 0 0 0.3322 -4.4266 -3.1569 H 0 0 0 0 0 0 1.9745 -4.7191 -2.5486 H 0 0 0 0 0 0 1.7359 1.8694 -0.0601 H 0 0 0 0 0 0 0.2375 1.9698 -0.9725 H 0 0 0 0 0 0 0.2119 2.0941 0.7804 H 0 0 0 0 0 0 0.8608 0.1834 2.2027 H 0 0 0 0 0 0 1.0026 -1.4497 1.5912 H 0 0 0 0 0 0 2.2870 -0.2888 1.2899 H 0 0 0 0 0 0 -1.4645 -0.0599 -0.8884 H 0 0 0 0 0 0 -1.2318 -1.2651 0.3712 H 0 0 0 0 0 0 -1.5075 0.4028 0.8062 H 0 0 0 0 0 0 0.3994 -6.5851 -2.0915 H 0 0 0 0 0 0 -0.3620 -8.5884 -0.9286 H 0 0 0 0 0 0 -1.0640 -6.2648 2.6593 H 0 0 0 0 0 0 -0.2917 -4.2394 1.4977 H 0 0 0 0 0 0 -1.3189 -8.5511 2.6325 H 0 0 0 0 0 0 -2.5564 -9.5962 -0.8617 H 0 0 0 0 0 0 -3.0226 -11.2373 -0.3581 H 0 0 0 0 0 0 -3.6825 -9.8295 0.5062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 2 0 0 0 27 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04036039 > 8_S_13_7_10_9 > -27.2463 > 7.86426e-05 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC04036039-1410 $$$$ ZINC04036053 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4886 -6.7720 -0.5791 C 0 0 0 0 0 0 -0.9936 -5.3201 -0.3624 C 0 0 0 0 0 0 -1.6890 -4.7973 0.9169 C 0 0 0 0 0 0 -1.4152 -4.5033 -1.6037 C 0 0 0 0 0 0 0.5602 -5.3235 -0.2040 C 0 0 0 0 0 0 1.1767 -6.3624 -0.4465 O 0 0 0 0 0 0 1.2343 -4.2064 0.1719 N 0 0 0 0 0 0 2.6353 -4.2024 0.6160 C 0 0 1 0 0 0 3.2396 -4.4727 -0.2520 H 0 0 0 0 0 0 2.8937 -2.7354 0.9616 C 0 0 0 0 0 0 1.5855 -2.1162 0.6110 C 0 0 0 0 0 0 0.7128 -2.9514 0.1845 N 0 0 0 0 0 0 1.3452 -0.6636 0.7602 C 0 0 0 0 0 0 0.0747 -0.1372 0.4423 C 0 0 0 0 0 0 -0.1607 1.2439 0.5858 C 0 0 0 0 0 0 0.8620 2.1048 1.0401 C 0 0 0 0 0 0 2.1304 1.5641 1.3560 C 0 0 0 0 0 0 2.3764 0.1838 1.2193 C 0 0 0 0 0 0 0.5862 3.4178 1.1563 N 0 0 0 0 0 0 1.5840 4.7427 1.6180 S 0 0 0 0 0 0 0.6919 5.9073 1.6177 O 0 0 0 0 0 0 2.3083 4.3296 2.8259 O 0 0 0 0 0 0 2.7499 4.8943 0.2305 C 0 0 0 0 0 0 2.9447 -5.1559 1.7386 C 0 0 0 0 0 0 3.9375 -6.1018 1.7802 C 0 0 0 0 0 0 3.9616 -6.8393 3.0003 C 0 0 0 0 0 0 2.9867 -6.4446 3.8780 C 0 0 0 0 0 0 2.0120 -5.1614 3.2178 S 0 0 0 0 0 0 -1.2064 -7.4174 0.2544 H 0 0 0 0 0 0 -2.5733 -6.8201 -0.6749 H 0 0 0 0 0 0 -1.0664 -7.2097 -1.4851 H 0 0 0 0 0 0 -1.5970 -3.7183 1.0315 H 0 0 0 0 0 0 -2.7566 -5.0171 0.9075 H 0 0 0 0 0 0 -1.2689 -5.2589 1.8118 H 0 0 0 0 0 0 -0.8633 -4.8196 -2.4900 H 0 0 0 0 0 0 -2.4767 -4.6285 -1.8175 H 0 0 0 0 0 0 -1.2425 -3.4356 -1.4756 H 0 0 0 0 0 0 3.7097 -2.3230 0.3682 H 0 0 0 0 0 0 3.1162 -2.5922 2.0195 H 0 0 0 0 0 0 -0.7224 -0.7784 0.0930 H 0 0 0 0 0 0 -1.1382 1.6328 0.3397 H 0 0 0 0 0 0 2.9288 2.1912 1.7226 H 0 0 0 0 0 0 3.3528 -0.1976 1.4772 H 0 0 0 0 0 0 -0.3862 3.6751 1.0907 H 0 0 0 0 0 0 2.1910 5.0770 -0.6842 H 0 0 0 0 0 0 3.4073 5.7375 0.4335 H 0 0 0 0 0 0 3.3362 3.9836 0.1447 H 0 0 0 0 0 0 4.6354 -6.2956 0.9786 H 0 0 0 0 0 0 4.6802 -7.6251 3.1844 H 0 0 0 0 0 0 2.7723 -6.8325 4.8636 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 24 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 M END > ZINC04036053 > 8_S_7_24_10_9 > -33.6836 > 4.84073e-05 > 1 > 8_S_7_24_10_9 > 8_S_7_24_10_9 > ZINC04036053-1411 $$$$ ZINC04036090 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.5336 2.6527 -3.4355 C 0 0 0 0 0 0 -4.4619 1.8754 -2.6534 C 0 0 0 0 0 0 -3.7109 0.8964 -3.5743 C 0 0 0 0 0 0 -3.4773 2.8558 -1.9812 C 0 0 0 0 0 0 -2.6322 3.4108 -2.6825 O 0 0 0 0 0 0 -3.5726 3.1052 -0.6540 N 0 0 0 0 0 0 -2.5822 3.8642 0.1214 C 0 0 1 0 0 0 -2.6252 4.8954 -0.2346 H 0 0 0 0 0 0 -3.1284 3.7934 1.5482 C 0 0 0 0 0 0 -4.3960 3.0364 1.3438 C 0 0 0 0 0 0 -4.5983 2.6782 0.1300 N 0 0 0 0 0 0 -5.3164 2.7428 2.4645 C 0 0 0 0 0 0 -4.9601 3.0958 3.7842 C 0 0 0 0 0 0 -5.8500 2.8061 4.8356 C 0 0 0 0 0 0 -7.0788 2.1692 4.5724 C 0 0 0 0 0 0 -7.4375 1.8118 3.2518 C 0 0 0 0 0 0 -6.5478 2.1039 2.1959 C 0 0 0 0 0 0 -8.6017 1.1994 2.9584 N 0 0 0 0 0 0 -9.8868 0.6749 3.9770 S 0 0 0 0 0 0 -10.1727 1.7773 4.9029 O 0 0 0 0 0 0 -10.9088 0.1565 3.0612 O 0 0 0 0 0 0 -9.1565 -0.7164 4.8925 C 0 0 0 0 0 0 -1.1390 3.3705 0.0191 C 0 0 0 0 0 0 -0.8439 1.9911 0.0663 C 0 0 0 0 0 0 0.4898 1.5471 -0.0093 C 0 0 0 0 0 0 1.5506 2.4654 -0.1323 C 0 0 0 0 0 0 1.2524 3.8501 -0.1753 C 0 0 0 0 0 0 -0.0817 4.2960 -0.0975 C 0 0 0 0 0 0 2.8233 1.9424 -0.1999 O 0 0 0 0 0 0 3.9057 2.8401 -0.3960 C 0 0 0 0 0 0 -5.0868 3.2552 -4.2278 H 0 0 0 0 0 0 -6.2536 1.9765 -3.8960 H 0 0 0 0 0 0 -6.0861 3.3262 -2.7792 H 0 0 0 0 0 0 -4.9606 1.2695 -1.8979 H 0 0 0 0 0 0 -3.2346 1.4169 -4.4066 H 0 0 0 0 0 0 -2.9294 0.3655 -3.0294 H 0 0 0 0 0 0 -4.3871 0.1509 -3.9923 H 0 0 0 0 0 0 -2.4599 3.2516 2.2182 H 0 0 0 0 0 0 -3.3112 4.7875 1.9565 H 0 0 0 0 0 0 -4.0239 3.5840 4.0114 H 0 0 0 0 0 0 -5.5939 3.0772 5.8497 H 0 0 0 0 0 0 -7.7418 1.9763 5.4024 H 0 0 0 0 0 0 -6.8098 1.8370 1.1818 H 0 0 0 0 0 0 -8.8430 1.1466 1.9808 H 0 0 0 0 0 0 -8.3164 -0.3638 5.4845 H 0 0 0 0 0 0 -9.9219 -1.1271 5.5481 H 0 0 0 0 0 0 -8.8335 -1.4763 4.1849 H 0 0 0 0 0 0 -1.6413 1.2678 0.1568 H 0 0 0 0 0 0 0.7048 0.4892 0.0224 H 0 0 0 0 0 0 2.0299 4.5920 -0.2704 H 0 0 0 0 0 0 -0.2887 5.3553 -0.1375 H 0 0 0 0 0 0 3.7956 3.4006 -1.3254 H 0 0 0 0 0 0 4.0015 3.5365 0.4380 H 0 0 0 0 0 0 4.8349 2.2743 -0.4609 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 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 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04036090 > 7_S_6_23_9_8 > -33.8508 > 7.66751e-05 > 1 > 7_S_6_23_9_8 > 7_S_6_23_9_8 > ZINC04036090-1412 $$$$ ZINC04036102 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.9773 0.2844 4.4872 C 0 0 0 0 0 0 -1.2166 1.7796 3.4784 S 0 0 0 0 0 0 -2.3897 1.5888 2.6182 O 0 0 0 0 0 0 -1.0681 2.9718 4.3212 O 0 0 0 0 0 0 0.1281 1.7609 2.4020 N 0 0 0 0 0 0 1.4337 2.0085 2.6265 C 0 0 0 0 0 0 2.3129 2.0479 1.5220 C 0 0 0 0 0 0 3.6882 2.2964 1.7045 C 0 0 0 0 0 0 4.2065 2.5065 2.9968 C 0 0 0 0 0 0 3.3301 2.4669 4.1024 C 0 0 0 0 0 0 1.9507 2.2222 3.9236 C 0 0 0 0 0 0 3.8480 2.6731 5.4717 C 0 0 0 0 0 0 3.1697 2.4503 6.5350 N 0 0 0 0 0 0 3.9046 2.7752 7.6312 N 0 0 0 0 0 0 5.2492 3.2347 7.2559 C 0 0 1 0 0 0 5.9511 2.4826 7.6193 H 0 0 0 0 0 0 5.2183 3.1987 5.7265 C 0 0 0 0 0 0 5.6438 4.5705 7.8196 C 0 0 0 0 0 0 6.7121 5.0065 8.5539 C 0 0 0 0 0 0 6.5093 6.3977 8.7722 C 0 0 0 0 0 0 5.3335 6.7092 8.1509 C 0 0 0 0 0 0 4.7974 5.6083 7.5587 O 0 0 0 0 0 0 3.4011 2.7937 8.8883 C 0 0 0 0 0 0 4.1119 3.0225 9.8672 O 0 0 0 0 0 0 1.9020 2.4828 9.1042 C 0 0 0 0 0 0 1.0551 3.7620 8.9329 C 0 0 0 0 0 0 -0.4439 3.4769 9.1282 C 0 0 0 0 0 0 -0.7139 2.8273 10.4949 C 0 0 0 0 0 0 0.1301 1.5567 10.6852 C 0 0 0 0 0 0 1.6275 1.8511 10.4887 C 0 0 0 0 0 0 -0.0523 0.3645 5.0519 H 0 0 0 0 0 0 -0.9538 -0.5852 3.8352 H 0 0 0 0 0 0 -1.8170 0.2055 5.1750 H 0 0 0 0 0 0 -0.1621 1.7638 1.4369 H 0 0 0 0 0 0 1.9411 1.8879 0.5200 H 0 0 0 0 0 0 4.3471 2.3249 0.8487 H 0 0 0 0 0 0 5.2635 2.6932 3.1152 H 0 0 0 0 0 0 1.2963 2.2165 4.7822 H 0 0 0 0 0 0 5.9904 2.5410 5.3282 H 0 0 0 0 0 0 5.3339 4.1909 5.2883 H 0 0 0 0 0 0 7.5307 4.3947 8.9034 H 0 0 0 0 0 0 7.1387 7.0824 9.3218 H 0 0 0 0 0 0 4.7595 7.6180 8.0396 H 0 0 0 0 0 0 1.5843 1.7512 8.3614 H 0 0 0 0 0 0 1.3823 4.5187 9.6482 H 0 0 0 0 0 0 1.2182 4.1890 7.9420 H 0 0 0 0 0 0 -0.7974 2.8208 8.3314 H 0 0 0 0 0 0 -1.0125 4.4031 9.0370 H 0 0 0 0 0 0 -1.7739 2.5898 10.5919 H 0 0 0 0 0 0 -0.4841 3.5398 11.2885 H 0 0 0 0 0 0 -0.1903 0.7930 9.9755 H 0 0 0 0 0 0 -0.0393 1.1437 11.6803 H 0 0 0 0 0 0 2.2041 0.9319 10.6001 H 0 0 0 0 0 0 1.9682 2.5219 11.2794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 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 12 1 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04036102 > 15_S_14_18_17_16 > -29.4825 > 5.7001e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04036102-1413 $$$$ ZINC04036109 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -8.4711 5.4044 -3.0867 C 0 0 0 0 0 0 -6.9601 5.1694 -3.1578 C 0 0 0 0 0 0 -6.4982 4.7204 -1.8943 O 0 0 0 0 0 0 -5.1991 4.4378 -1.7320 C 0 0 0 0 0 0 -4.3296 4.5632 -2.5981 O 0 0 0 0 0 0 -4.8916 3.9605 -0.3089 C 0 0 0 0 0 0 -3.5261 3.2999 -0.2055 C 0 0 0 0 0 0 -3.4298 1.8862 -0.7861 C 0 0 0 0 0 0 -2.1989 1.3433 -0.7266 N 0 0 0 0 0 0 -1.0844 2.0069 -0.1582 C 0 0 0 0 0 0 0.2007 1.4317 -0.1061 C 0 0 0 0 0 0 1.2531 2.1701 0.4779 C 0 0 0 0 0 0 1.0066 3.4666 0.9954 C 0 0 0 0 0 0 -1.2917 3.3005 0.3724 C 0 0 0 0 0 0 -2.5430 3.9247 0.3408 N 0 0 0 0 0 0 1.9637 4.2407 1.5631 N 0 0 0 0 0 0 3.2351 3.7296 2.0709 C 0 0 0 0 0 0 4.3900 4.0766 1.1153 C 0 0 0 0 0 0 4.4273 5.5073 0.7946 N 0 0 0 0 0 0 3.1376 6.1118 0.4421 C 0 0 0 0 0 0 2.0073 5.6943 1.4025 C 0 0 0 0 0 0 5.5951 6.1774 0.6331 C 0 0 0 0 0 0 5.7546 7.1045 -0.4240 C 0 0 0 0 0 0 6.9680 7.7996 -0.5923 C 0 0 0 0 0 0 8.0353 7.5797 0.2956 C 0 0 0 0 0 0 7.8888 6.6648 1.3526 C 0 0 0 0 0 0 6.6765 5.9676 1.5209 C 0 0 0 0 0 0 9.1998 8.2475 0.1341 F 0 0 0 0 0 0 -4.3924 1.2838 -1.2470 O 0 0 0 0 0 0 -8.7174 6.1575 -2.3380 H 0 0 0 0 0 0 -8.8549 5.7502 -4.0467 H 0 0 0 0 0 0 -8.9995 4.4865 -2.8279 H 0 0 0 0 0 0 -6.4480 6.0924 -3.4339 H 0 0 0 0 0 0 -6.7311 4.4253 -3.9223 H 0 0 0 0 0 0 -5.6606 3.2530 0.0024 H 0 0 0 0 0 0 -4.9413 4.8125 0.3680 H 0 0 0 0 0 0 0.3842 0.4462 -0.5095 H 0 0 0 0 0 0 2.2402 1.7318 0.4979 H 0 0 0 0 0 0 3.4249 4.1876 3.0431 H 0 0 0 0 0 0 3.1949 2.6567 2.2578 H 0 0 0 0 0 0 4.2759 3.5277 0.1793 H 0 0 0 0 0 0 5.3311 3.7311 1.5435 H 0 0 0 0 0 0 2.8859 5.8243 -0.5802 H 0 0 0 0 0 0 3.2150 7.2009 0.4482 H 0 0 0 0 0 0 1.0618 6.0971 1.0397 H 0 0 0 0 0 0 2.1740 6.1477 2.3808 H 0 0 0 0 0 0 4.9594 7.2860 -1.1310 H 0 0 0 0 0 0 7.0867 8.5022 -1.4040 H 0 0 0 0 0 0 8.7098 6.5053 2.0360 H 0 0 0 0 0 0 6.5900 5.2897 2.3558 H 0 0 0 0 0 0 -2.0989 0.4154 -1.1075 H 0 0 0 0 0 0 -0.2527 3.9574 0.9162 N 0 3 0 0 0 0 -0.4542 4.8829 1.2971 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 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 29 2 0 0 0 9 51 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 52 1 0 0 0 14 52 2 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 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04036109 > 8.65282 > 7.76198e-05 > 1 > ZINC04036109-1414 $$$$ ZINC04036109 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -7.7965 6.3808 -2.9068 C 0 0 0 0 0 0 -6.8935 5.1609 -3.1063 C 0 0 0 0 0 0 -6.2728 4.8333 -1.8734 O 0 0 0 0 0 0 -5.4369 3.7894 -1.8154 C 0 0 0 0 0 0 -5.1471 3.0508 -2.7589 O 0 0 0 0 0 0 -4.8870 3.5566 -0.4065 C 0 0 0 0 0 0 -3.4983 2.9291 -0.3715 C 0 0 0 0 0 0 -3.2484 1.6024 -0.8153 C 0 0 0 0 0 0 -2.0211 1.0469 -0.7146 N 0 0 0 0 0 0 -1.0363 1.7967 -0.1784 C 0 0 0 0 0 0 0.2727 1.3003 -0.0328 C 0 0 0 0 0 0 1.2787 2.1117 0.5332 C 0 0 0 0 0 0 0.9656 3.4269 0.9506 C 0 0 0 0 0 0 -1.2965 3.1227 0.2597 C 0 0 0 0 0 0 -2.5153 3.6910 0.1711 N 0 0 0 0 0 0 1.8713 4.2714 1.5032 N 0 0 0 0 0 0 3.1383 3.8406 2.0917 C 0 0 0 0 0 0 4.3190 4.1757 1.1639 C 0 0 0 0 0 0 4.3174 5.5859 0.7611 N 0 0 0 0 0 0 3.0234 6.1192 0.3214 C 0 0 0 0 0 0 1.8691 5.7141 1.2585 C 0 0 0 0 0 0 5.4662 6.2907 0.6098 C 0 0 0 0 0 0 5.6386 7.1609 -0.4929 C 0 0 0 0 0 0 6.8320 7.8922 -0.6503 C 0 0 0 0 0 0 7.8658 7.7661 0.2936 C 0 0 0 0 0 0 7.7059 6.9086 1.3959 C 0 0 0 0 0 0 6.5137 6.1751 1.5535 C 0 0 0 0 0 0 9.0108 8.4691 0.1426 F 0 0 0 0 0 0 -4.2304 0.8421 -1.3626 O 0 0 0 0 0 0 -7.2240 7.2436 -2.5657 H 0 0 0 0 0 0 -8.2882 6.6552 -3.8404 H 0 0 0 0 0 0 -8.5733 6.1787 -2.1690 H 0 0 0 0 0 0 -6.1338 5.3744 -3.8599 H 0 0 0 0 0 0 -7.4808 4.3135 -3.4634 H 0 0 0 0 0 0 -5.5773 2.9023 0.1259 H 0 0 0 0 0 0 -4.8744 4.5054 0.1300 H 0 0 0 0 0 0 0.4945 0.2950 -0.3617 H 0 0 0 0 0 0 2.2770 1.7067 0.6172 H 0 0 0 0 0 0 3.2706 4.3619 3.0413 H 0 0 0 0 0 0 3.1306 2.7799 2.3415 H 0 0 0 0 0 0 4.2647 3.5693 0.2585 H 0 0 0 0 0 0 5.2531 3.8921 1.6491 H 0 0 0 0 0 0 2.8270 5.7643 -0.6917 H 0 0 0 0 0 0 3.0617 7.2090 0.2668 H 0 0 0 0 0 0 0.9258 6.0590 0.8355 H 0 0 0 0 0 0 1.9785 6.2292 2.2142 H 0 0 0 0 0 0 4.8700 7.2697 -1.2427 H 0 0 0 0 0 0 6.9612 8.5508 -1.4966 H 0 0 0 0 0 0 8.5009 6.8210 2.1216 H 0 0 0 0 0 0 6.4154 5.5434 2.4227 H 0 0 0 0 0 0 -4.7178 1.3232 -2.0249 H 0 0 0 0 0 0 -0.3050 3.8593 0.7903 N 0 3 0 0 0 0 -0.5692 4.7934 1.0999 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 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 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 16 1 0 0 0 13 52 2 0 0 0 14 52 1 0 0 0 14 15 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04036109 > 4.86417 > 8.71115e-05 > 1 > ZINC04036109-1415 $$$$ ZINC04036160 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.2381 3.8386 8.1939 C 0 0 0 0 0 0 3.2077 5.2583 7.0577 S 0 0 0 0 0 0 4.5694 5.7869 6.9221 O 0 0 0 0 0 0 2.0745 6.1299 7.3897 O 0 0 0 0 0 0 2.8554 4.5402 5.5331 N 0 0 0 0 0 0 1.7308 3.9588 5.0707 C 0 0 0 0 0 0 0.5500 3.8665 5.8438 C 0 0 0 0 0 0 -0.6036 3.2486 5.3220 C 0 0 0 0 0 0 -0.5958 2.7123 4.0205 C 0 0 0 0 0 0 0.5809 2.8040 3.2459 C 0 0 0 0 0 0 1.7398 3.4242 3.7647 C 0 0 0 0 0 0 0.6120 2.2489 1.8746 C 0 0 0 0 0 0 1.6402 2.2710 1.1103 N 0 0 0 0 0 0 1.3449 1.6860 -0.0815 N 0 0 0 0 0 0 -0.0478 1.2162 -0.1176 C 0 0 1 0 0 0 -0.0118 0.1279 -0.1955 H 0 0 0 0 0 0 -0.5863 1.6135 1.2578 C 0 0 0 0 0 0 -0.9108 1.7572 -1.2580 C 0 0 0 0 0 0 -0.8236 3.1126 -1.6490 C 0 0 0 0 0 0 -1.6377 3.6077 -2.6858 C 0 0 0 0 0 0 -2.5483 2.7526 -3.3351 C 0 0 0 0 0 0 -2.6443 1.4026 -2.9467 C 0 0 0 0 0 0 -1.8299 0.9071 -1.9097 C 0 0 0 0 0 0 2.2065 1.6218 -1.1247 C 0 0 0 0 0 0 1.9231 1.0179 -2.1586 O 0 0 0 0 0 0 3.5896 2.3028 -1.0129 C 0 0 0 0 0 0 3.5168 3.7499 -1.5447 C 0 0 0 0 0 0 4.8806 4.4562 -1.4530 C 0 0 0 0 0 0 5.9702 3.6615 -2.1902 C 0 0 0 0 0 0 6.0506 2.2161 -1.6740 C 0 0 0 0 0 0 4.6839 1.5167 -1.7719 C 0 0 0 0 0 0 4.0005 3.1367 7.8644 H 0 0 0 0 0 0 3.4839 4.2078 9.1876 H 0 0 0 0 0 0 2.2615 3.3625 8.2100 H 0 0 0 0 0 0 3.5778 4.7158 4.8520 H 0 0 0 0 0 0 0.5015 4.2796 6.8402 H 0 0 0 0 0 0 -1.4997 3.1933 5.9232 H 0 0 0 0 0 0 -1.4935 2.2464 3.6418 H 0 0 0 0 0 0 2.6352 3.4892 3.1629 H 0 0 0 0 0 0 -1.4082 2.3271 1.1877 H 0 0 0 0 0 0 -0.9193 0.7433 1.8235 H 0 0 0 0 0 0 -0.1264 3.7752 -1.1565 H 0 0 0 0 0 0 -1.5605 4.6428 -2.9854 H 0 0 0 0 0 0 -3.1697 3.1310 -4.1337 H 0 0 0 0 0 0 -3.3399 0.7454 -3.4482 H 0 0 0 0 0 0 -1.9087 -0.1316 -1.6236 H 0 0 0 0 0 0 3.8963 2.3299 0.0322 H 0 0 0 0 0 0 3.1760 3.7438 -2.5817 H 0 0 0 0 0 0 2.7730 4.3163 -0.9823 H 0 0 0 0 0 0 5.1604 4.5772 -0.4057 H 0 0 0 0 0 0 4.8072 5.4612 -1.8703 H 0 0 0 0 0 0 6.9360 4.1543 -2.0723 H 0 0 0 0 0 0 5.7565 3.6552 -3.2601 H 0 0 0 0 0 0 6.3916 2.2136 -0.6378 H 0 0 0 0 0 0 6.7943 1.6586 -2.2446 H 0 0 0 0 0 0 4.7571 0.5031 -1.3757 H 0 0 0 0 0 0 4.4098 1.4130 -2.8234 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 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 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 15 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 2 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04036160 > 15_S_14_18_17_16 > -22.2006 > 9.81866e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04036160-1416 $$$$ ZINC04036287 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.7468 4.0484 0.1290 C 0 0 0 0 0 0 3.6321 3.0130 -0.0287 C 0 0 0 0 0 0 2.3863 3.6759 0.1290 O 0 0 0 0 0 0 1.2251 2.9544 -0.0600 C 0 0 0 0 0 0 1.2011 1.5491 -0.2497 C 0 0 0 0 0 0 -0.0197 0.8668 -0.4065 C 0 0 0 0 0 0 -1.2323 1.5759 -0.3678 C 0 0 0 0 0 0 -1.2207 2.9693 -0.1801 C 0 0 0 0 0 0 0.0014 3.6674 -0.0424 C 0 0 0 0 0 0 0.0116 5.1841 0.1807 C 0 0 2 0 0 0 0.9203 5.5951 -0.2628 H 0 0 0 0 0 0 -0.0441 5.5523 1.6632 C 0 0 0 0 0 0 -1.1699 6.5285 1.6869 C 0 0 0 0 0 0 -1.7201 6.7185 0.5447 N 0 0 0 0 0 0 -1.0980 5.9596 -0.3966 N 0 0 0 0 0 0 -1.4854 5.9273 -1.6914 C 0 0 0 0 0 0 -0.8755 5.2983 -2.5527 O 0 0 0 0 0 0 -2.7217 6.7256 -2.1032 C 0 0 0 0 0 0 -1.5896 7.1991 2.9379 C 0 0 0 0 0 0 -0.9688 6.8705 4.1622 C 0 0 0 0 0 0 -1.3807 7.5164 5.3443 C 0 0 0 0 0 0 -2.4075 8.4889 5.3136 C 0 0 0 0 0 0 -3.0170 8.8094 4.0810 C 0 0 0 0 0 0 -2.6151 8.1680 2.8933 C 0 0 0 0 0 0 -2.8311 9.1277 6.4206 N 0 0 0 0 0 0 -2.3772 8.9426 8.0699 S 0 0 0 0 0 0 -0.9099 8.9193 8.1126 O 0 0 0 0 0 0 -3.1430 9.9618 8.7965 O 0 0 0 0 0 0 -3.0266 7.2933 8.5103 C 0 0 0 0 0 0 -2.6960 6.9683 9.9712 C 0 0 0 0 0 0 4.6566 4.8340 -0.6215 H 0 0 0 0 0 0 4.7080 4.5175 1.1122 H 0 0 0 0 0 0 5.7276 3.5867 0.0151 H 0 0 0 0 0 0 3.7467 2.2331 0.7255 H 0 0 0 0 0 0 3.6974 2.5508 -1.0151 H 0 0 0 0 0 0 2.1083 0.9659 -0.2745 H 0 0 0 0 0 0 -0.0251 -0.2034 -0.5530 H 0 0 0 0 0 0 -2.1707 1.0534 -0.4849 H 0 0 0 0 0 0 -2.1588 3.5034 -0.1490 H 0 0 0 0 0 0 -0.2706 4.6891 2.2899 H 0 0 0 0 0 0 0.8924 5.9983 1.9984 H 0 0 0 0 0 0 -3.5926 6.3981 -1.5361 H 0 0 0 0 0 0 -2.5640 7.7890 -1.9250 H 0 0 0 0 0 0 -2.9309 6.5838 -3.1633 H 0 0 0 0 0 0 -0.1788 6.1368 4.2201 H 0 0 0 0 0 0 -0.8819 7.2595 6.2666 H 0 0 0 0 0 0 -3.8023 9.5498 4.0319 H 0 0 0 0 0 0 -3.0955 8.4280 1.9607 H 0 0 0 0 0 0 -3.4281 9.9264 6.2753 H 0 0 0 0 0 0 -4.1019 7.3083 8.3438 H 0 0 0 0 0 0 -2.5830 6.5634 7.8375 H 0 0 0 0 0 0 -1.6176 6.9715 10.1353 H 0 0 0 0 0 0 -3.1322 7.7098 10.6420 H 0 0 0 0 0 0 -3.0783 5.9885 10.2569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04036287 > 10_S_15_9_12_11 > -37.5447 > 5.8494e-05 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC04036287-1417 $$$$ ZINC04037576 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -2.7229 0.1847 5.1290 C 0 0 0 0 0 0 -1.7044 -0.3953 4.1434 C 0 0 0 0 0 0 -1.5752 0.4803 3.0369 O 0 0 0 0 0 0 -0.7287 0.1635 2.0399 C 0 0 0 0 0 0 -0.0477 -0.8622 2.0363 O 0 0 0 0 0 0 -0.7348 1.1443 1.0420 N 0 0 0 0 0 0 0.1019 1.0070 -0.1532 C 0 0 0 0 0 0 -0.7439 1.1439 -1.4321 C 0 0 0 0 0 0 -1.5392 2.3710 -1.4486 N 0 0 0 0 0 0 -2.3905 2.4226 -0.2602 C 0 0 0 0 0 0 -1.5771 2.3495 1.0437 C 0 0 0 0 0 0 -1.7083 3.1367 -2.6008 C 0 0 0 0 0 0 -1.8034 2.5869 -3.8126 N 0 0 0 0 0 0 -2.0601 3.6794 -4.6261 C 0 0 0 0 0 0 -2.1194 4.8198 -3.8982 C 0 0 0 0 0 0 -1.7991 4.4951 -2.5788 N 0 0 0 0 0 0 -1.6100 5.4086 -1.4488 C 0 0 0 0 0 0 -0.4485 6.3865 -1.6302 C 0 0 0 0 0 0 -0.7178 7.7735 -1.6589 C 0 0 0 0 0 0 0.3230 8.7082 -1.8147 C 0 0 0 0 0 0 1.6526 8.2652 -1.9287 C 0 0 0 0 0 0 1.9359 6.8880 -1.8791 C 0 0 0 0 0 0 0.8972 5.9489 -1.7243 C 0 0 0 0 0 0 1.3218 4.2787 -1.6344 Cl 0 0 0 0 0 0 -2.4697 6.1047 -4.5013 C 0 0 0 0 0 0 -2.6515 7.1304 -3.8525 O 0 0 0 0 0 0 -2.6233 6.0498 -5.8371 N 0 0 0 0 0 0 -2.8449 6.9137 -6.3016 H 0 0 0 0 0 0 -2.5429 4.9494 -6.6290 C 0 0 0 0 0 0 -2.7122 5.0620 -7.8415 O 0 0 0 0 0 0 -2.2841 3.7471 -6.0277 N 0 0 0 0 0 0 -2.2133 2.5246 -6.8294 C 0 0 0 0 0 0 -2.4043 1.1621 5.4919 H 0 0 0 0 0 0 -3.7000 0.3011 4.6596 H 0 0 0 0 0 0 -2.8423 -0.4701 5.9922 H 0 0 0 0 0 0 -2.0291 -1.3791 3.8011 H 0 0 0 0 0 0 -0.7365 -0.5204 4.6312 H 0 0 0 0 0 0 0.6364 0.0559 -0.1783 H 0 0 0 0 0 0 0.8684 1.7817 -0.1274 H 0 0 0 0 0 0 -0.0851 1.1268 -2.3022 H 0 0 0 0 0 0 -1.4107 0.2871 -1.5388 H 0 0 0 0 0 0 -3.0097 3.3195 -0.2713 H 0 0 0 0 0 0 -3.0898 1.5858 -0.3020 H 0 0 0 0 0 0 -0.9232 3.2176 1.1301 H 0 0 0 0 0 0 -2.2654 2.4104 1.8863 H 0 0 0 0 0 0 -2.5449 5.9427 -1.2791 H 0 0 0 0 0 0 -1.4020 4.8483 -0.5414 H 0 0 0 0 0 0 -1.7348 8.1307 -1.5787 H 0 0 0 0 0 0 0.0988 9.7650 -1.8485 H 0 0 0 0 0 0 2.4545 8.9794 -2.0478 H 0 0 0 0 0 0 2.9578 6.5461 -1.9542 H 0 0 0 0 0 0 -3.1389 2.3787 -7.3877 H 0 0 0 0 0 0 -1.3926 2.5881 -7.5449 H 0 0 0 0 0 0 -2.0534 1.6350 -6.2201 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04037576 > -32.7656 > 0.000103058 > 1 > ZINC04037576-1418 $$$$ ZINC04037576 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -2.9682 -0.1265 4.9446 C 0 0 0 0 0 0 -1.8749 -0.5989 3.9820 C 0 0 0 0 0 0 -1.6735 0.3869 2.9827 O 0 0 0 0 0 0 -0.7446 0.1828 2.0333 C 0 0 0 0 0 0 -0.0652 -0.8398 1.9571 O 0 0 0 0 0 0 -0.6704 1.2720 1.1569 N 0 0 0 0 0 0 0.2508 1.2607 0.0194 C 0 0 0 0 0 0 -0.5371 1.3258 -1.2987 C 0 0 0 0 0 0 -1.4856 2.4426 -1.3119 N 0 0 0 0 0 0 -2.3505 2.5326 -0.1305 C 0 0 0 0 0 0 -1.5547 2.4454 1.1848 C 0 0 0 0 0 0 -1.6981 3.1767 -2.4107 C 0 0 0 0 0 0 -2.1156 3.6631 -4.5100 C 0 0 0 0 0 0 -2.1060 4.8151 -3.8069 C 0 0 0 0 0 0 -1.7760 4.5264 -2.5048 N 0 0 0 0 0 0 -1.4988 5.4669 -1.3949 C 0 0 0 0 0 0 -0.3613 6.4413 -1.6934 C 0 0 0 0 0 0 -0.6268 7.8281 -1.6441 C 0 0 0 0 0 0 0.3923 8.7661 -1.8944 C 0 0 0 0 0 0 1.6958 8.3264 -2.1856 C 0 0 0 0 0 0 1.9765 6.9483 -2.2230 C 0 0 0 0 0 0 0.9599 6.0052 -1.9753 C 0 0 0 0 0 0 1.3743 4.3290 -2.0339 Cl 0 0 0 0 0 0 -2.4214 6.1000 -4.5009 C 0 0 0 0 0 0 -2.5405 7.1635 -3.9063 O 0 0 0 0 0 0 -2.6045 5.9745 -5.8275 N 0 0 0 0 0 0 -2.7968 6.8254 -6.3333 H 0 0 0 0 0 0 -2.5873 4.8363 -6.5614 C 0 0 0 0 0 0 -2.7743 4.8849 -7.7698 O 0 0 0 0 0 0 -2.3667 3.6552 -5.9077 N 0 0 0 0 0 0 -2.3606 2.4003 -6.6671 C 0 0 0 0 0 0 -2.6870 0.8085 5.4299 H 0 0 0 0 0 0 -3.9111 0.0343 4.4217 H 0 0 0 0 0 0 -3.1420 -0.8673 5.7253 H 0 0 0 0 0 0 -2.1633 -1.5436 3.5185 H 0 0 0 0 0 0 -0.9444 -0.7711 4.5253 H 0 0 0 0 0 0 0.9010 0.3836 0.0186 H 0 0 0 0 0 0 0.9155 2.1217 0.1045 H 0 0 0 0 0 0 0.1691 1.4121 -2.1264 H 0 0 0 0 0 0 -1.0822 0.3912 -1.4420 H 0 0 0 0 0 0 -2.9459 3.4464 -0.1445 H 0 0 0 0 0 0 -3.0672 1.7103 -0.1675 H 0 0 0 0 0 0 -0.9309 3.3317 1.3063 H 0 0 0 0 0 0 -2.2471 2.4631 2.0269 H 0 0 0 0 0 0 -2.4230 5.9994 -1.1662 H 0 0 0 0 0 0 -1.2163 4.9182 -0.4982 H 0 0 0 0 0 0 -1.6218 8.1869 -1.4211 H 0 0 0 0 0 0 0.1749 9.8248 -1.8576 H 0 0 0 0 0 0 2.4814 9.0453 -2.3713 H 0 0 0 0 0 0 2.9816 6.6131 -2.4358 H 0 0 0 0 0 0 -3.2978 2.2770 -7.2141 H 0 0 0 0 0 0 -1.5519 2.4030 -7.4009 H 0 0 0 0 0 0 -2.2333 1.5191 -6.0396 H 0 0 0 0 0 0 -1.8554 2.6450 -3.6353 N 0 3 0 0 0 0 -1.8115 1.6553 -3.8349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 15 1 0 0 0 12 54 2 0 0 0 13 30 1 0 0 0 13 14 2 0 0 0 13 54 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 24 25 2 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 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04037576 > -15.0762 > 4.75903e-05 > 1 > ZINC04037576-1419 $$$$ ZINC04039592 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.1832 5.7686 10.2109 C 0 0 0 0 0 0 -1.3901 6.7341 10.1819 C 0 0 0 0 0 0 -2.6240 6.0259 9.5723 C 0 0 0 0 0 0 -2.5605 5.9176 8.0557 C 0 0 0 0 0 0 -1.8137 6.7091 7.2486 C 0 0 0 0 0 0 -1.7657 6.5348 5.7287 C 0 0 1 0 0 0 -0.7266 6.3144 5.4776 H 0 0 0 0 0 0 -2.5771 5.3065 5.3301 C 0 0 0 0 0 0 -2.6359 4.8563 3.9848 C 0 0 0 0 0 0 -3.3685 3.7344 3.7171 N 0 0 0 0 0 0 -4.0654 2.9830 4.6790 C 0 0 0 0 0 0 -3.9861 3.4501 5.8881 N 0 0 0 0 0 0 -3.2588 4.5850 6.2331 C 0 0 0 0 0 0 -3.3130 4.8707 7.5721 O 0 0 0 0 0 0 -3.4719 3.1896 2.3408 C 0 0 0 0 0 0 -2.3347 2.2009 2.0234 C 0 0 0 0 0 0 -2.4328 1.6047 0.6086 C 0 0 0 0 0 0 -1.3040 0.7406 0.3301 N 0 0 0 0 0 0 -1.0666 -0.5236 0.8579 C 0 0 0 0 0 0 0.1249 -0.9581 0.3219 C 0 0 0 0 0 0 0.6288 0.0184 -0.5316 N 0 0 0 0 0 0 -0.2733 0.9858 -0.4929 C 0 0 0 0 0 0 -2.2061 7.7738 4.9562 C 0 0 0 0 0 0 -3.5708 8.1357 4.9021 C 0 0 0 0 0 0 -3.9763 9.2561 4.1521 C 0 0 0 0 0 0 -3.0216 10.0229 3.4579 C 0 0 0 0 0 0 -1.6591 9.6757 3.5214 C 0 0 0 0 0 0 -1.2512 8.5550 4.2692 C 0 0 0 0 0 0 -0.9192 7.7221 7.8572 C 0 0 0 0 0 0 -0.0527 8.3169 7.2184 O 0 0 0 0 0 0 -1.0659 8.0039 9.3560 C 0 0 0 0 0 0 -1.7066 7.1482 11.6312 C 0 0 0 0 0 0 0.7027 6.2559 10.6213 H 0 0 0 0 0 0 -0.3874 4.8973 10.8349 H 0 0 0 0 0 0 0.0822 5.3970 9.2212 H 0 0 0 0 0 0 -2.7547 5.0333 10.0068 H 0 0 0 0 0 0 -3.5316 6.5826 9.8117 H 0 0 0 0 0 0 -1.9422 5.2570 2.0437 H 0 0 0 0 0 0 -4.6126 2.0883 4.3750 H 0 0 0 0 0 0 -3.4815 4.0065 1.6198 H 0 0 0 0 0 0 -4.4327 2.6883 2.2045 H 0 0 0 0 0 0 -2.3348 1.3865 2.7504 H 0 0 0 0 0 0 -1.3700 2.6993 2.1339 H 0 0 0 0 0 0 -2.4619 2.3917 -0.1470 H 0 0 0 0 0 0 -3.3468 1.0200 0.4916 H 0 0 0 0 0 0 -1.7365 -1.0142 1.5485 H 0 0 0 0 0 0 0.6527 -1.8885 0.4805 H 0 0 0 0 0 0 -0.1711 1.8959 -1.0666 H 0 0 0 0 0 0 -4.3160 7.5694 5.4435 H 0 0 0 0 0 0 -5.0190 9.5408 4.1201 H 0 0 0 0 0 0 -3.3316 10.8933 2.8957 H 0 0 0 0 0 0 -0.9244 10.2854 3.0131 H 0 0 0 0 0 0 -0.1958 8.3245 4.3364 H 0 0 0 0 0 0 -0.1494 8.4706 9.7189 H 0 0 0 0 0 0 -1.8582 8.7433 9.4753 H 0 0 0 0 0 0 -2.5494 7.8392 11.6789 H 0 0 0 0 0 0 -1.9592 6.2849 12.2486 H 0 0 0 0 0 0 -0.8552 7.6446 12.0993 H 0 0 0 0 0 0 -1.9832 5.5389 3.0118 N 0 3 0 0 0 0 -1.6176 6.4606 3.2502 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 59 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 38 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04039592 > 6_R_5_8_23_7 > 79.923 > 6.05108e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC04039592-1420 $$$$ ZINC04039592 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -0.1329 5.8839 10.2151 C 0 0 0 0 0 0 -1.4136 6.7495 10.2104 C 0 0 0 0 0 0 -2.5833 5.9664 9.5656 C 0 0 0 0 0 0 -2.5075 5.9235 8.0461 C 0 0 0 0 0 0 -1.8248 6.8040 7.2757 C 0 0 0 0 0 0 -1.7598 6.6965 5.7505 C 0 0 1 0 0 0 -0.7052 6.5751 5.4966 H 0 0 0 0 0 0 -2.4651 5.4221 5.2972 C 0 0 0 0 0 0 -2.4894 5.0273 3.9326 C 0 0 0 0 0 0 -3.1112 3.8496 3.6160 N 0 0 0 0 0 0 -3.7828 3.0305 4.5418 C 0 0 0 0 0 0 -3.7334 3.4466 5.7693 N 0 0 0 0 0 0 -3.0894 4.6135 6.1667 C 0 0 0 0 0 0 -3.1710 4.8394 7.5156 O 0 0 0 0 0 0 -3.1220 3.3030 2.2295 C 0 0 0 0 0 0 -2.0721 2.1826 1.9980 C 0 0 0 0 0 0 -2.1596 1.5485 0.5893 C 0 0 0 0 0 0 -1.2092 0.4375 0.3820 N 0 0 0 0 0 0 -1.1559 -0.7530 1.0695 C 0 0 0 0 0 0 -0.1470 -1.4940 0.5054 C 0 0 0 0 0 0 -0.2831 0.4351 -0.5933 C 0 0 0 0 0 0 -2.3010 7.9252 5.0276 C 0 0 0 0 0 0 -3.6913 8.1724 4.9792 C 0 0 0 0 0 0 -4.1877 9.2850 4.2737 C 0 0 0 0 0 0 -3.2991 10.1584 3.6190 C 0 0 0 0 0 0 -1.9123 9.9258 3.6781 C 0 0 0 0 0 0 -1.4133 8.8132 4.3812 C 0 0 0 0 0 0 -1.0110 7.8563 7.9280 C 0 0 0 0 0 0 -0.1826 8.5289 7.3163 O 0 0 0 0 0 0 -1.1874 8.0714 9.4344 C 0 0 0 0 0 0 -1.7703 7.0834 11.6709 C 0 0 0 0 0 0 0.7078 6.4262 10.6511 H 0 0 0 0 0 0 -0.2695 4.9774 10.8067 H 0 0 0 0 0 0 0.1680 5.5715 9.2153 H 0 0 0 0 0 0 -2.6341 4.9508 9.9617 H 0 0 0 0 0 0 -3.5338 6.4378 9.8213 H 0 0 0 0 0 0 -1.9399 5.6617 2.0014 H 0 0 0 0 0 0 -4.2887 2.1266 4.1967 H 0 0 0 0 0 0 -2.9820 4.1040 1.5053 H 0 0 0 0 0 0 -4.1191 2.9118 2.0144 H 0 0 0 0 0 0 -2.1955 1.4013 2.7497 H 0 0 0 0 0 0 -1.0696 2.5874 2.1488 H 0 0 0 0 0 0 -1.9864 2.3033 -0.1804 H 0 0 0 0 0 0 -3.1602 1.1485 0.4125 H 0 0 0 0 0 0 -1.8235 -1.0025 1.8862 H 0 0 0 0 0 0 0.2235 -2.4865 0.7412 H 0 0 0 0 0 0 -0.0976 1.2149 -1.3161 H 0 0 0 0 0 0 -4.3884 7.5263 5.4949 H 0 0 0 0 0 0 -5.2504 9.4849 4.2497 H 0 0 0 0 0 0 -3.6798 11.0249 3.0951 H 0 0 0 0 0 0 -1.2308 10.6201 3.2049 H 0 0 0 0 0 0 -0.3420 8.6740 4.4499 H 0 0 0 0 0 0 -0.3133 8.5961 9.8219 H 0 0 0 0 0 0 -2.0368 8.7405 9.5744 H 0 0 0 0 0 0 -2.6660 7.7027 11.7370 H 0 0 0 0 0 0 -1.9561 6.1810 12.2554 H 0 0 0 0 0 0 -0.9645 7.6292 12.1642 H 0 0 0 0 0 0 -1.9073 5.8170 2.9965 N 0 3 0 0 0 0 -1.6319 6.7524 3.3032 H 0 0 0 0 0 0 0.3676 -0.7340 -0.5126 N 0 3 0 0 0 0 1.1217 -1.0275 -1.1297 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 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 60 1 0 0 0 21 47 1 0 0 0 21 60 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 37 58 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC04039592 > 6_R_5_8_22_7 > 161.496 > 0.000123843 > 1 > 6_R_5_8_22_7 > 6_R_5_8_22_7 > ZINC04039592-1421 $$$$ ZINC04039595 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.0793 1.5206 3.4380 C 0 0 0 0 0 0 -2.4550 2.0573 2.0443 C 0 0 0 0 0 0 -1.6076 1.3308 0.9734 C 0 0 0 0 0 0 -2.1155 1.5922 -0.4347 C 0 0 0 0 0 0 -3.3809 1.9636 -0.7421 C 0 0 0 0 0 0 -3.8343 2.2505 -2.1761 C 0 0 2 0 0 0 -4.6341 1.5410 -2.3952 H 0 0 0 0 0 0 -2.6951 1.9409 -3.1424 C 0 0 0 0 0 0 -2.8614 2.0434 -4.5489 C 0 0 0 0 0 0 -1.7970 1.7247 -5.3440 N 0 0 0 0 0 0 -0.5311 1.3369 -4.8722 C 0 0 0 0 0 0 -0.4335 1.2783 -3.5786 N 0 0 0 0 0 0 -1.4824 1.5625 -2.7096 C 0 0 0 0 0 0 -1.1389 1.4247 -1.3905 O 0 0 0 0 0 0 -1.8802 1.8296 -6.8216 C 0 0 0 0 0 0 -1.5260 3.2431 -7.3205 C 0 0 0 0 0 0 -1.5939 3.3771 -8.8514 C 0 0 0 0 0 0 -1.3233 4.7388 -9.2646 N 0 0 0 0 0 0 -0.0922 5.3849 -9.2652 C 0 0 0 0 0 0 -0.3173 6.6637 -9.7232 C 0 0 0 0 0 0 -1.6706 6.8192 -10.0070 N 0 0 0 0 0 0 -2.2020 5.6394 -9.7298 C 0 0 0 0 0 0 -4.3612 3.6677 -2.3771 C 0 0 0 0 0 0 -3.4723 4.7660 -2.3851 C 0 0 0 0 0 0 -3.9572 6.0669 -2.6182 C 0 0 0 0 0 0 -5.3314 6.2782 -2.8377 C 0 0 0 0 0 0 -6.2234 5.1897 -2.8138 C 0 0 0 0 0 0 -5.7409 3.8876 -2.5832 C 0 0 0 0 0 0 -4.3992 2.0286 0.3360 C 0 0 0 0 0 0 -5.5949 2.2048 0.1090 O 0 0 0 0 0 0 -3.9561 1.7758 1.7835 C 0 0 0 0 0 0 -2.1663 3.5760 2.0192 C 0 0 0 0 0 0 -1.0242 1.6869 3.6602 H 0 0 0 0 0 0 -2.6578 2.0097 4.2232 H 0 0 0 0 0 0 -2.2634 0.4486 3.5211 H 0 0 0 0 0 0 -1.6343 0.2520 1.1359 H 0 0 0 0 0 0 -0.5591 1.6255 1.0448 H 0 0 0 0 0 0 -4.2336 2.5642 -6.0499 H 0 0 0 0 0 0 0.2687 1.1198 -5.5832 H 0 0 0 0 0 0 -1.2118 1.1039 -7.2902 H 0 0 0 0 0 0 -2.8776 1.5443 -7.1551 H 0 0 0 0 0 0 -2.1983 3.9745 -6.8685 H 0 0 0 0 0 0 -0.5227 3.5152 -6.9872 H 0 0 0 0 0 0 -0.8669 2.7228 -9.3354 H 0 0 0 0 0 0 -2.5775 3.0897 -9.2269 H 0 0 0 0 0 0 0.8277 4.9101 -8.9571 H 0 0 0 0 0 0 0.3818 7.4753 -9.8708 H 0 0 0 0 0 0 -3.2556 5.4350 -9.8566 H 0 0 0 0 0 0 -2.4161 4.6253 -2.2010 H 0 0 0 0 0 0 -3.2790 6.9093 -2.6137 H 0 0 0 0 0 0 -5.7054 7.2799 -3.0003 H 0 0 0 0 0 0 -7.2827 5.3599 -2.9505 H 0 0 0 0 0 0 -6.4457 3.0679 -2.5321 H 0 0 0 0 0 0 -4.5757 2.3782 2.4487 H 0 0 0 0 0 0 -4.1840 0.7345 2.0120 H 0 0 0 0 0 0 -2.3949 4.0339 1.0566 H 0 0 0 0 0 0 -2.7553 4.1021 2.7721 H 0 0 0 0 0 0 -1.1165 3.7835 2.2316 H 0 0 0 0 0 0 -4.0433 2.4635 -5.0640 N 0 3 0 0 0 0 -4.7199 2.8624 -4.4132 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 59 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 38 59 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC04039595 > 6_S_5_8_23_7 > 79.9782 > 0.000108092 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC04039595-1422 $$$$ ZINC04039595 3D Structure written by MMmdl. 61 65 0 0 1 0 999 V2000 -1.8375 1.5321 3.4180 C 0 0 0 0 0 0 -2.3164 2.0635 2.0543 C 0 0 0 0 0 0 -1.4735 1.4149 0.9307 C 0 0 0 0 0 0 -2.0679 1.6574 -0.4467 C 0 0 0 0 0 0 -3.3694 1.9446 -0.6853 C 0 0 0 0 0 0 -3.9138 2.2142 -2.0905 C 0 0 2 0 0 0 -4.6793 1.4581 -2.2740 H 0 0 0 0 0 0 -2.8096 1.9861 -3.1180 C 0 0 0 0 0 0 -3.0597 2.0742 -4.5134 C 0 0 0 0 0 0 -2.0154 1.8488 -5.3686 N 0 0 0 0 0 0 -0.7129 1.5065 -4.9623 C 0 0 0 0 0 0 -0.5402 1.4638 -3.6774 N 0 0 0 0 0 0 -1.5540 1.6873 -2.7517 C 0 0 0 0 0 0 -1.1328 1.5670 -1.4536 O 0 0 0 0 0 0 -2.1505 2.0098 -6.8436 C 0 0 0 0 0 0 -1.6445 3.3829 -7.3623 C 0 0 0 0 0 0 -1.6940 3.5074 -8.9037 C 0 0 0 0 0 0 -1.1514 4.7839 -9.4100 N 0 0 0 0 0 0 0.1340 5.2553 -9.2741 C 0 0 0 0 0 0 0.1910 6.4545 -9.9403 C 0 0 0 0 0 0 -1.8694 5.6442 -10.1535 C 0 0 0 0 0 0 -4.5338 3.5989 -2.2476 C 0 0 0 0 0 0 -3.7157 4.7509 -2.2566 C 0 0 0 0 0 0 -4.2890 6.0245 -2.4341 C 0 0 0 0 0 0 -5.6809 6.1540 -2.5996 C 0 0 0 0 0 0 -6.5017 5.0108 -2.5764 C 0 0 0 0 0 0 -5.9312 3.7362 -2.3991 C 0 0 0 0 0 0 -4.3350 1.9301 0.4415 C 0 0 0 0 0 0 -5.5479 2.0403 0.2724 O 0 0 0 0 0 0 -3.8061 1.6830 1.8607 C 0 0 0 0 0 0 -2.1341 3.5988 2.0452 C 0 0 0 0 0 0 -0.7867 1.7672 3.5939 H 0 0 0 0 0 0 -2.4091 1.9673 4.2394 H 0 0 0 0 0 0 -1.9437 0.4488 3.4900 H 0 0 0 0 0 0 -1.4159 0.3349 1.0766 H 0 0 0 0 0 0 -0.4462 1.7824 0.9573 H 0 0 0 0 0 0 -4.6144 2.3553 -5.9098 H 0 0 0 0 0 0 0.0540 1.3094 -5.7141 H 0 0 0 0 0 0 -1.5935 1.2106 -7.3382 H 0 0 0 0 0 0 -3.1841 1.8498 -7.1468 H 0 0 0 0 0 0 -2.2407 4.1817 -6.9170 H 0 0 0 0 0 0 -0.6208 3.5491 -7.0230 H 0 0 0 0 0 0 -1.1143 2.7079 -9.3698 H 0 0 0 0 0 0 -2.7192 3.3976 -9.2628 H 0 0 0 0 0 0 0.9124 4.7237 -8.7390 H 0 0 0 0 0 0 1.0118 7.1500 -10.0833 H 0 0 0 0 0 0 -2.9004 5.5398 -10.4553 H 0 0 0 0 0 0 -2.6482 4.6718 -2.1038 H 0 0 0 0 0 0 -3.6667 6.9086 -2.4180 H 0 0 0 0 0 0 -6.1246 7.1341 -2.7108 H 0 0 0 0 0 0 -7.5747 5.1174 -2.6633 H 0 0 0 0 0 0 -6.5829 2.8741 -2.3373 H 0 0 0 0 0 0 -4.4318 2.2292 2.5675 H 0 0 0 0 0 0 -3.9508 0.6246 2.0788 H 0 0 0 0 0 0 -2.4399 4.0557 1.1040 H 0 0 0 0 0 0 -2.7210 4.0697 2.8356 H 0 0 0 0 0 0 -1.0922 3.8751 2.2135 H 0 0 0 0 0 0 -4.3016 2.3959 -4.9526 N 0 3 0 0 0 0 -4.9685 2.7256 -4.2528 H 0 0 0 0 0 0 -1.0567 6.6627 -10.4682 N 0 3 0 0 0 0 -1.3186 7.4664 -11.0348 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 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 22 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 60 1 0 0 0 21 47 1 0 0 0 21 60 2 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 37 58 1 0 0 0 58 59 1 0 0 0 60 61 1 0 0 0 M CHG 2 58 1 60 1 M END > ZINC04039595 > 6_S_5_8_22_7 > 161.6 > 8.05631e-05 > 1 > 6_S_5_8_22_7 > 6_S_5_8_22_7 > ZINC04039595-1423 $$$$ ZINC04048633 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.3174 1.2431 0.0857 C 0 0 0 0 0 0 -0.1958 1.1667 -0.1292 C 0 0 2 0 0 0 -0.3991 0.4645 -0.9400 H 0 0 0 0 0 0 -0.8068 2.5411 -0.4722 C 0 0 0 0 0 0 -2.2605 2.4204 -0.5884 N 0 0 0 0 0 0 -2.8092 1.9168 0.6674 C 0 0 0 0 0 0 -2.1991 0.5384 0.9892 C 0 0 1 0 0 0 -2.4474 -0.1710 0.1974 H 0 0 0 0 0 0 -0.7816 0.6726 1.0757 O 0 0 0 0 0 0 -2.6966 -0.0190 2.3247 C 0 0 0 0 0 0 -2.9079 2.4225 -1.7789 C 0 0 0 0 0 0 -4.1326 1.7419 -1.9652 C 0 0 0 0 0 0 -4.7563 1.7849 -3.2233 C 0 0 0 0 0 0 -4.1312 2.5059 -4.2530 C 0 0 0 0 0 0 -2.9062 3.1582 -3.9896 C 0 0 0 0 0 0 -2.3177 3.1042 -2.7837 N 0 0 0 0 0 0 -2.2505 3.8855 -4.9936 N 0 0 0 0 0 0 -2.7768 3.9556 -6.1596 C 0 0 0 0 0 0 -4.0915 3.2734 -6.5552 C 0 0 0 0 0 0 -4.6835 2.5980 -5.5536 N 0 0 0 0 0 0 -4.5629 3.3158 -7.6885 O 0 0 0 0 0 0 -2.0660 4.7552 -7.2403 C 0 0 0 0 0 0 -2.2862 6.5564 -7.1235 S 0 0 0 0 0 0 -1.2877 7.0833 -8.5412 C 0 0 0 0 0 0 -1.3286 8.5939 -8.6572 C 0 0 0 0 0 0 -2.2975 9.2171 -9.4717 C 0 0 0 0 0 0 -2.3353 10.6213 -9.5779 C 0 0 0 0 0 0 -1.4070 11.4071 -8.8677 C 0 0 0 0 0 0 -0.4433 10.7885 -8.0479 C 0 0 0 0 0 0 -0.4050 9.3844 -7.9414 C 0 0 0 0 0 0 1.5645 1.9165 0.9065 H 0 0 0 0 0 0 1.7243 0.2610 0.3266 H 0 0 0 0 0 0 1.8231 1.6035 -0.8103 H 0 0 0 0 0 0 -0.5735 3.2645 0.3095 H 0 0 0 0 0 0 -0.3503 2.9277 -1.3836 H 0 0 0 0 0 0 -2.5591 2.6223 1.4607 H 0 0 0 0 0 0 -3.8968 1.8746 0.6514 H 0 0 0 0 0 0 -3.7783 -0.1529 2.3180 H 0 0 0 0 0 0 -2.2418 -0.9877 2.5322 H 0 0 0 0 0 0 -2.4437 0.6492 3.1482 H 0 0 0 0 0 0 -4.6026 1.1745 -1.1791 H 0 0 0 0 0 0 -5.6906 1.2696 -3.3892 H 0 0 0 0 0 0 -5.5545 2.1340 -5.7530 H 0 0 0 0 0 0 -0.9994 4.5377 -7.1819 H 0 0 0 0 0 0 -2.3845 4.4266 -8.2298 H 0 0 0 0 0 0 -0.2582 6.7466 -8.4146 H 0 0 0 0 0 0 -1.6712 6.6263 -9.4542 H 0 0 0 0 0 0 -3.0182 8.6205 -10.0120 H 0 0 0 0 0 0 -3.0795 11.0957 -10.2009 H 0 0 0 0 0 0 -1.4382 12.4841 -8.9466 H 0 0 0 0 0 0 0.2639 11.3910 -7.4965 H 0 0 0 0 0 0 0.3302 8.9158 -7.3032 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 2 0 0 0 20 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04048633 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -22.5141 > 0.000143352 > 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 > ZINC04048633-1424 $$$$ ZINC04048633 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.0359 2.9703 0.2411 C 0 0 0 0 0 0 -0.2607 2.2324 -0.1014 C 0 0 2 0 0 0 -0.0439 1.4810 -0.8633 H 0 0 0 0 0 0 -1.3642 3.1853 -0.6020 C 0 0 0 0 0 0 -2.6058 2.4406 -0.8185 N 0 0 0 0 0 0 -3.0159 1.7688 0.4131 C 0 0 0 0 0 0 -1.9028 0.8189 0.8934 C 0 0 1 0 0 0 -1.7195 0.0439 0.1466 H 0 0 0 0 0 0 -0.7169 1.5828 1.0814 O 0 0 0 0 0 0 -2.2423 0.1474 2.2264 C 0 0 0 0 0 0 -3.0860 2.1424 -2.0509 C 0 0 0 0 0 0 -3.7826 0.9454 -2.3563 C 0 0 0 0 0 0 -4.2471 0.7138 -3.6703 C 0 0 0 0 0 0 -4.0055 1.6896 -4.6580 C 0 0 0 0 0 0 -3.3092 2.8688 -4.3128 C 0 0 0 0 0 0 -3.0406 3.8708 -5.2465 N 0 0 0 0 0 0 -3.4374 3.7139 -6.4595 C 0 0 0 0 0 0 -4.2024 2.4807 -6.9501 C 0 0 0 0 0 0 -4.4310 1.5495 -6.0023 N 0 0 0 0 0 0 -4.5796 2.3459 -8.1082 O 0 0 0 0 0 0 -3.1660 4.7768 -7.5189 C 0 0 0 0 0 0 -2.1731 6.2106 -6.9881 S 0 0 0 0 0 0 -2.1231 7.1602 -8.5329 C 0 0 0 0 0 0 -1.3230 8.4283 -8.3154 C 0 0 0 0 0 0 -1.9650 9.6047 -7.8740 C 0 0 0 0 0 0 -1.2207 10.7833 -7.6710 C 0 0 0 0 0 0 0.1679 10.7892 -7.9055 C 0 0 0 0 0 0 0.8130 9.6153 -8.3403 C 0 0 0 0 0 0 0.0694 8.4362 -8.5434 C 0 0 0 0 0 0 0.8766 3.7132 1.0236 H 0 0 0 0 0 0 1.7944 2.2742 0.6012 H 0 0 0 0 0 0 1.4464 3.4822 -0.6297 H 0 0 0 0 0 0 -1.5440 3.9700 0.1346 H 0 0 0 0 0 0 -1.0243 3.6870 -1.5079 H 0 0 0 0 0 0 -3.2025 2.5270 1.1757 H 0 0 0 0 0 0 -3.9589 1.2371 0.2912 H 0 0 0 0 0 0 -3.1426 -0.4628 2.1510 H 0 0 0 0 0 0 -1.4292 -0.5038 2.5497 H 0 0 0 0 0 0 -2.4011 0.8850 3.0141 H 0 0 0 0 0 0 -3.9582 0.1847 -1.6096 H 0 0 0 0 0 0 -4.7745 -0.1988 -3.9089 H 0 0 0 0 0 0 -4.9328 0.7245 -6.2923 H 0 0 0 0 0 0 -2.6586 4.3065 -8.3621 H 0 0 0 0 0 0 -4.1223 5.1416 -7.8957 H 0 0 0 0 0 0 -1.6689 6.5624 -9.3241 H 0 0 0 0 0 0 -3.1363 7.4077 -8.8520 H 0 0 0 0 0 0 -3.0291 9.6076 -7.6878 H 0 0 0 0 0 0 -1.7144 11.6840 -7.3353 H 0 0 0 0 0 0 0.7384 11.6938 -7.7509 H 0 0 0 0 0 0 1.8788 9.6201 -8.5179 H 0 0 0 0 0 0 0.5727 7.5389 -8.8732 H 0 0 0 0 0 0 -2.8899 3.0362 -3.0478 N 0 3 0 0 0 0 -2.4084 3.9155 -2.8502 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 52 2 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 2 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04048633 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 27.8041 > 9.33826e-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 > ZINC04048633-1425 $$$$ ZINC04048633 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.1885 0.1624 0.0766 C 0 0 0 0 0 0 -0.2977 0.4859 -0.0961 C 0 0 2 0 0 0 -0.7073 -0.1597 -0.8755 H 0 0 0 0 0 0 -0.5392 1.9652 -0.4563 C 0 0 0 0 0 0 -1.9763 2.2380 -0.5105 N 0 0 0 0 0 0 -2.6077 1.8993 0.7642 C 0 0 0 0 0 0 -2.3563 0.4182 1.1037 C 0 0 1 0 0 0 -2.8027 -0.2249 0.3428 H 0 0 0 0 0 0 -0.9500 0.2033 1.1377 O 0 0 0 0 0 0 -2.9224 0.0279 2.4713 C 0 0 0 0 0 0 -2.6518 2.4323 -1.6700 C 0 0 0 0 0 0 -3.9797 1.9927 -1.8839 C 0 0 0 0 0 0 -4.6066 2.2410 -3.1235 C 0 0 0 0 0 0 -3.9148 2.9253 -4.1405 C 0 0 0 0 0 0 -2.5837 3.3444 -3.8727 C 0 0 0 0 0 0 -1.8332 4.0049 -4.7758 N 0 0 0 0 0 0 -2.4217 4.2657 -5.9684 C 0 0 0 0 0 0 -3.7546 3.8609 -6.2455 C 0 0 0 0 0 0 -4.4882 3.1850 -5.3339 N 0 0 0 0 0 0 -4.3496 4.1570 -7.4303 O 0 0 0 0 0 0 -1.5733 5.0029 -6.9919 C 0 0 0 0 0 0 -2.2400 6.6696 -7.2523 S 0 0 0 0 0 0 -1.0465 7.3116 -8.4593 C 0 0 0 0 0 0 -1.4473 8.7168 -8.8582 C 0 0 0 0 0 0 -2.2571 8.9288 -9.9943 C 0 0 0 0 0 0 -2.6315 10.2360 -10.3619 C 0 0 0 0 0 0 -2.2005 11.3350 -9.5942 C 0 0 0 0 0 0 -1.3967 11.1268 -8.4568 C 0 0 0 0 0 0 -1.0217 9.8201 -8.0883 C 0 0 0 0 0 0 1.6372 0.7617 0.8698 H 0 0 0 0 0 0 1.3280 -0.8864 0.3417 H 0 0 0 0 0 0 1.7476 0.3463 -0.8413 H 0 0 0 0 0 0 -0.0827 2.6123 0.2945 H 0 0 0 0 0 0 -0.0449 2.1925 -1.4007 H 0 0 0 0 0 0 -2.1763 2.5301 1.5433 H 0 0 0 0 0 0 -3.6739 2.1240 0.7616 H 0 0 0 0 0 0 -4.0035 0.1632 2.5120 H 0 0 0 0 0 0 -2.7134 -1.0197 2.6919 H 0 0 0 0 0 0 -2.4789 0.6233 3.2703 H 0 0 0 0 0 0 -4.5354 1.4536 -1.1298 H 0 0 0 0 0 0 -5.6194 1.9105 -3.3057 H 0 0 0 0 0 0 -4.0959 5.0066 -7.7672 H 0 0 0 0 0 0 -0.5378 5.0728 -6.6560 H 0 0 0 0 0 0 -1.5746 4.4516 -7.9332 H 0 0 0 0 0 0 -0.0449 7.3180 -8.0274 H 0 0 0 0 0 0 -1.0188 6.6664 -9.3383 H 0 0 0 0 0 0 -2.5963 8.0926 -10.5884 H 0 0 0 0 0 0 -3.2504 10.3972 -11.2331 H 0 0 0 0 0 0 -2.4881 12.3376 -9.8769 H 0 0 0 0 0 0 -1.0693 11.9710 -7.8670 H 0 0 0 0 0 0 -0.4093 9.6692 -7.2112 H 0 0 0 0 0 0 -2.0269 3.0815 -2.6774 N 0 3 0 0 0 0 -1.0784 3.4316 -2.5496 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 52 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04048633 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > 14.7658 > 0.000106311 > 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 > ZINC04048633-1426 $$$$ ZINC04048633 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.2688 0.3589 -0.0031 C 0 0 0 0 0 0 -0.2363 0.5917 -0.1519 C 0 0 2 0 0 0 -0.5935 0.0295 -1.0169 H 0 0 0 0 0 0 -0.5816 2.0849 -0.3282 C 0 0 0 0 0 0 -2.0343 2.2533 -0.3865 N 0 0 0 0 0 0 -2.6346 1.7305 0.8379 C 0 0 0 0 0 0 -2.2906 0.2360 0.9932 C 0 0 1 0 0 0 -2.6918 -0.3268 0.1482 H 0 0 0 0 0 0 -0.8718 0.0932 1.0254 O 0 0 0 0 0 0 -2.8482 -0.3562 2.2894 C 0 0 0 0 0 0 -2.7028 2.5019 -1.5385 C 0 0 0 0 0 0 -4.0338 2.0904 -1.7317 C 0 0 0 0 0 0 -4.6568 2.3902 -2.9527 C 0 0 0 0 0 0 -3.9553 3.0848 -3.9534 C 0 0 0 0 0 0 -2.6035 3.4630 -3.6800 C 0 0 0 0 0 0 -2.0269 3.1597 -2.4989 N 0 0 0 0 0 0 -1.8973 4.1263 -4.6280 N 0 0 0 0 0 0 -2.5011 4.4167 -5.7992 C 0 0 0 0 0 0 -3.8417 4.0424 -6.0502 C 0 0 0 0 0 0 -4.5603 3.3732 -5.1300 N 0 0 0 0 0 0 -4.4553 4.3644 -7.2203 O 0 0 0 0 0 0 -1.6385 5.1217 -6.8325 C 0 0 0 0 0 0 -2.3268 6.7517 -7.2490 S 0 0 0 0 0 0 -1.0370 7.3517 -8.3736 C 0 0 0 0 0 0 -1.4292 8.7140 -8.9089 C 0 0 0 0 0 0 -2.0768 8.8280 -10.1574 C 0 0 0 0 0 0 -2.4428 10.0956 -10.6511 C 0 0 0 0 0 0 -2.1659 11.2526 -9.8974 C 0 0 0 0 0 0 -1.5253 11.1418 -8.6481 C 0 0 0 0 0 0 -1.1588 9.8747 -8.1540 C 0 0 0 0 0 0 1.6638 0.8834 0.8671 H 0 0 0 0 0 0 1.4858 -0.7021 0.1209 H 0 0 0 0 0 0 1.8091 0.7095 -0.8826 H 0 0 0 0 0 0 -0.1919 2.6642 0.5093 H 0 0 0 0 0 0 -0.0852 2.4731 -1.2177 H 0 0 0 0 0 0 -2.2332 2.2884 1.6849 H 0 0 0 0 0 0 -3.7105 1.8937 0.8690 H 0 0 0 0 0 0 -3.9353 -0.2842 2.3207 H 0 0 0 0 0 0 -2.5811 -1.4094 2.3788 H 0 0 0 0 0 0 -2.4497 0.1619 3.1620 H 0 0 0 0 0 0 -4.5904 1.5426 -0.9893 H 0 0 0 0 0 0 -5.6777 2.0835 -3.1257 H 0 0 0 0 0 0 -4.1599 5.2080 -7.5345 H 0 0 0 0 0 0 -0.6226 5.2451 -6.4547 H 0 0 0 0 0 0 -1.5794 4.5054 -7.7300 H 0 0 0 0 0 0 -0.0859 7.4191 -7.8440 H 0 0 0 0 0 0 -0.9036 6.6478 -9.1958 H 0 0 0 0 0 0 -2.2989 7.9453 -10.7393 H 0 0 0 0 0 0 -2.9393 10.1805 -11.6070 H 0 0 0 0 0 0 -2.4490 12.2244 -10.2751 H 0 0 0 0 0 0 -1.3187 12.0286 -8.0666 H 0 0 0 0 0 0 -0.6757 9.7955 -7.1906 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 9 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04048633 > 2_R_9_4_1_3 > 7_S_9_6_10_8 > -16.2791 > 9.56772e-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 > ZINC04048633-1427 $$$$ ZINC04048810 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6632 -6.5491 -1.4612 C 0 0 0 0 0 0 -0.3531 -5.1609 -2.0269 C 0 0 0 0 0 0 0.3583 -4.4103 -1.0566 O 0 0 0 0 0 0 0.7222 -3.1520 -1.3366 C 0 0 0 0 0 0 0.5163 -2.5727 -2.4060 O 0 0 0 0 0 0 1.4702 -2.5003 -0.1688 C 0 0 0 0 0 0 1.5774 -0.9915 -0.3228 C 0 0 0 0 0 0 0.2922 -0.2057 -0.0473 C 0 0 0 0 0 0 0.4005 1.1226 -0.2404 N 0 0 0 0 0 0 1.6030 1.7531 -0.6429 C 0 0 0 0 0 0 1.7029 3.1433 -0.8492 C 0 0 0 0 0 0 2.9433 3.6828 -1.2533 C 0 0 0 0 0 0 4.0589 2.8298 -1.4423 C 0 0 0 0 0 0 2.7385 0.9348 -0.8408 C 0 0 0 0 0 0 2.6946 -0.4521 -0.6639 N 0 0 0 0 0 0 5.2794 3.2774 -1.8333 N 0 0 0 0 0 0 5.4897 4.4999 -2.6122 C 0 0 0 0 0 0 6.3234 5.5252 -1.8262 C 0 0 0 0 0 0 7.6766 4.9227 -1.3922 C 0 0 0 0 0 0 7.4307 3.6006 -0.6400 C 0 0 0 0 0 0 6.5426 2.6376 -1.4512 C 0 0 0 0 0 0 8.5305 5.8997 -0.5566 C 0 0 0 0 0 0 8.7942 7.2154 -1.2664 C 0 0 0 0 0 0 9.7031 7.2661 -2.3445 C 0 0 0 0 0 0 9.9434 8.4832 -3.0110 C 0 0 0 0 0 0 9.2780 9.6545 -2.6013 C 0 0 0 0 0 0 8.3735 9.6090 -1.5231 C 0 0 0 0 0 0 8.1321 8.3925 -0.8559 C 0 0 0 0 0 0 -0.7450 -0.7314 0.3399 O 0 0 0 0 0 0 0.2522 -7.0847 -1.2089 H 0 0 0 0 0 0 -1.2718 -6.4786 -0.5593 H 0 0 0 0 0 0 -1.2117 -7.1496 -2.1871 H 0 0 0 0 0 0 -1.2791 -4.6463 -2.2884 H 0 0 0 0 0 0 0.2416 -5.2495 -2.9373 H 0 0 0 0 0 0 2.4664 -2.9357 -0.1007 H 0 0 0 0 0 0 0.9496 -2.7333 0.7603 H 0 0 0 0 0 0 0.8497 3.7896 -0.7007 H 0 0 0 0 0 0 3.0219 4.7513 -1.3943 H 0 0 0 0 0 0 6.0159 4.2342 -3.5306 H 0 0 0 0 0 0 4.5493 4.9437 -2.9372 H 0 0 0 0 0 0 5.7699 5.8696 -0.9514 H 0 0 0 0 0 0 6.4854 6.4054 -2.4510 H 0 0 0 0 0 0 8.2409 4.6906 -2.2976 H 0 0 0 0 0 0 6.9608 3.8050 0.3236 H 0 0 0 0 0 0 8.3834 3.1177 -0.4160 H 0 0 0 0 0 0 6.3741 1.7363 -0.8616 H 0 0 0 0 0 0 7.0646 2.3201 -2.3552 H 0 0 0 0 0 0 8.0481 6.1004 0.4012 H 0 0 0 0 0 0 9.4930 5.4450 -0.3163 H 0 0 0 0 0 0 10.2240 6.3748 -2.6636 H 0 0 0 0 0 0 10.6432 8.5212 -3.8337 H 0 0 0 0 0 0 9.4673 10.5894 -3.1096 H 0 0 0 0 0 0 7.8703 10.5110 -1.2051 H 0 0 0 0 0 0 7.4399 8.3727 -0.0267 H 0 0 0 0 0 0 -0.4303 1.6692 -0.0765 H 0 0 0 0 0 0 3.8951 1.5037 -1.2225 N 0 3 0 0 0 0 4.6813 0.8704 -1.3731 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 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 15 2 0 0 0 8 9 1 0 0 0 8 29 2 0 0 0 9 55 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 16 1 0 0 0 13 56 1 0 0 0 14 56 2 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 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04048810 > 15.2056 > 8.20116e-05 > 1 > ZINC04048810-1428 $$$$ ZINC04048810 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.0406 -5.4421 -2.9402 C 0 0 0 0 0 0 0.0792 -4.6470 -2.0534 C 0 0 0 0 0 0 0.8283 -3.8264 -1.1714 O 0 0 0 0 0 0 0.1814 -3.0492 -0.2940 C 0 0 0 0 0 0 -1.0405 -2.9384 -0.1887 O 0 0 0 0 0 0 1.1170 -2.2331 0.5923 C 0 0 0 0 0 0 1.1904 -0.7749 0.1671 C 0 0 0 0 0 0 0.0754 0.1016 0.2645 C 0 0 0 0 0 0 0.1786 1.4044 -0.0780 N 0 0 0 0 0 0 1.3757 1.8475 -0.5142 C 0 0 0 0 0 0 1.5734 3.1893 -0.8905 C 0 0 0 0 0 0 2.8396 3.6184 -1.3412 C 0 0 0 0 0 0 3.9087 2.6946 -1.4106 C 0 0 0 0 0 0 2.4828 0.9621 -0.6040 C 0 0 0 0 0 0 2.3999 -0.3401 -0.2670 N 0 0 0 0 0 0 5.1557 3.0303 -1.8311 N 0 0 0 0 0 0 5.4450 4.1739 -2.6997 C 0 0 0 0 0 0 6.2612 5.2435 -1.9552 C 0 0 0 0 0 0 7.5708 4.6491 -1.3934 C 0 0 0 0 0 0 7.2493 3.3969 -0.5544 C 0 0 0 0 0 0 6.3810 2.3930 -1.3372 C 0 0 0 0 0 0 8.4000 5.6727 -0.5893 C 0 0 0 0 0 0 8.7366 6.9208 -1.3849 C 0 0 0 0 0 0 9.7084 6.8660 -2.4065 C 0 0 0 0 0 0 10.0165 8.0199 -3.1528 C 0 0 0 0 0 0 9.3562 9.2331 -2.8797 C 0 0 0 0 0 0 8.3891 9.2930 -1.8581 C 0 0 0 0 0 0 8.0798 8.1398 -1.1111 C 0 0 0 0 0 0 -1.1351 -0.3229 0.7131 O 0 0 0 0 0 0 1.6699 -4.7787 -3.5336 H 0 0 0 0 0 0 1.6919 -6.0792 -2.3413 H 0 0 0 0 0 0 0.4902 -6.0837 -3.6288 H 0 0 0 0 0 0 -0.5532 -5.3274 -1.4807 H 0 0 0 0 0 0 -0.5771 -4.0296 -2.6688 H 0 0 0 0 0 0 2.1116 -2.6791 0.5767 H 0 0 0 0 0 0 0.7605 -2.2853 1.6212 H 0 0 0 0 0 0 0.7470 3.8827 -0.8251 H 0 0 0 0 0 0 2.9668 4.6589 -1.6050 H 0 0 0 0 0 0 6.0156 3.8175 -3.5591 H 0 0 0 0 0 0 4.5374 4.6085 -3.1176 H 0 0 0 0 0 0 5.6693 5.6746 -1.1464 H 0 0 0 0 0 0 6.4830 6.0631 -2.6411 H 0 0 0 0 0 0 8.1803 4.3330 -2.2422 H 0 0 0 0 0 0 6.7341 3.6878 0.3628 H 0 0 0 0 0 0 8.1756 2.9124 -0.2407 H 0 0 0 0 0 0 6.1623 1.5404 -0.6944 H 0 0 0 0 0 0 6.9414 1.9995 -2.1868 H 0 0 0 0 0 0 7.8691 5.9604 0.3194 H 0 0 0 0 0 0 9.3356 5.2194 -0.2572 H 0 0 0 0 0 0 10.2260 5.9421 -2.6208 H 0 0 0 0 0 0 10.7644 7.9776 -3.9319 H 0 0 0 0 0 0 9.5973 10.1197 -3.4490 H 0 0 0 0 0 0 7.8897 10.2274 -1.6446 H 0 0 0 0 0 0 7.3398 8.2013 -0.3265 H 0 0 0 0 0 0 -1.3330 -1.2333 0.5085 H 0 0 0 0 0 0 3.6712 1.4173 -1.0375 N 0 3 0 0 0 0 4.4158 0.7237 -1.0886 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 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 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 16 1 0 0 0 13 56 2 0 0 0 14 56 1 0 0 0 14 15 2 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04048810 > 11.2349 > 7.57434e-05 > 1 > ZINC04048810-1429 $$$$ ZINC04053794 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.5903 -6.1178 -1.6548 C 0 0 0 0 0 0 1.6938 -5.1552 -1.2673 C 0 0 0 0 0 0 2.4270 -4.4829 -2.2686 C 0 0 0 0 0 0 3.4576 -3.5913 -1.9099 C 0 0 0 0 0 0 3.7453 -3.3684 -0.5495 C 0 0 0 0 0 0 3.0294 -4.0495 0.4541 C 0 0 0 0 0 0 1.9995 -4.9414 0.0941 C 0 0 0 0 0 0 5.0518 -2.2294 -0.0922 S 0 0 0 0 0 0 5.9857 -2.1198 -1.2225 O 0 0 0 0 0 0 5.5363 -2.5961 1.2469 O 0 0 0 0 0 0 4.2482 -0.7036 0.0568 N 0 0 0 0 0 0 3.4047 -0.4359 1.2372 C 0 0 0 0 0 0 1.9098 -0.6492 0.9207 C 0 0 0 0 0 0 1.5045 0.1237 -0.2537 N 0 0 0 0 0 0 2.3123 -0.2153 -1.4263 C 0 0 0 0 0 0 3.8137 0.0133 -1.1583 C 0 0 0 0 0 0 0.6218 1.1529 -0.2033 C 0 0 0 0 0 0 -0.5545 1.0157 0.5673 C 0 0 0 0 0 0 -1.4981 2.0572 0.6426 C 0 0 0 0 0 0 -1.2918 3.2611 -0.0599 C 0 0 0 0 0 0 -0.1088 3.4126 -0.8211 C 0 0 0 0 0 0 0.8377 2.3729 -0.8963 C 0 0 0 0 0 0 1.9666 2.5793 -1.6185 F 0 0 0 0 0 0 -2.2786 4.2772 0.0753 N 0 0 0 0 0 0 -2.5393 5.3136 -0.7397 C 0 0 0 0 0 0 -1.9429 5.5295 -1.7926 O 0 0 0 0 0 0 -3.6538 6.1868 -0.2617 C 0 0 0 0 0 0 -4.5590 6.8013 -1.3106 C 0 0 0 0 0 0 -3.5655 7.6667 -0.5765 C 0 0 0 0 0 0 0.9980 -7.1185 -1.8004 H 0 0 0 0 0 0 -0.1752 -6.1684 -0.8799 H 0 0 0 0 0 0 0.1084 -5.8055 -2.5819 H 0 0 0 0 0 0 2.2069 -4.6509 -3.3134 H 0 0 0 0 0 0 4.0294 -3.0745 -2.6671 H 0 0 0 0 0 0 3.2775 -3.8818 1.4921 H 0 0 0 0 0 0 1.4514 -5.4630 0.8658 H 0 0 0 0 0 0 3.5690 0.5957 1.5504 H 0 0 0 0 0 0 3.7151 -1.0616 2.0746 H 0 0 0 0 0 0 1.3274 -0.3677 1.7982 H 0 0 0 0 0 0 1.6989 -1.7029 0.7410 H 0 0 0 0 0 0 2.1292 -1.2591 -1.6775 H 0 0 0 0 0 0 1.9948 0.3478 -2.3044 H 0 0 0 0 0 0 4.0084 1.0777 -1.0232 H 0 0 0 0 0 0 4.4101 -0.2986 -2.0163 H 0 0 0 0 0 0 -0.7553 0.0957 1.0950 H 0 0 0 0 0 0 -2.3889 1.9125 1.2363 H 0 0 0 0 0 0 0.1070 4.3270 -1.3521 H 0 0 0 0 0 0 -2.9039 4.1838 0.8588 H 0 0 0 0 0 0 -4.1169 5.9182 0.6860 H 0 0 0 0 0 0 -4.3541 6.5865 -2.3587 H 0 0 0 0 0 0 -5.6125 6.9026 -1.0592 H 0 0 0 0 0 0 -3.9422 8.3571 0.1750 H 0 0 0 0 0 0 -2.7039 8.0241 -1.1392 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 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 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04053794 > 21.8009 > 0.000116779 > 1 > ZINC04053794-1430 $$$$ ZINC04056852 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.8335 0.5414 5.7206 C 0 0 0 0 0 0 -0.2673 1.4028 5.1735 C 0 0 0 0 0 0 -1.3072 2.0447 5.9239 C 0 0 0 0 0 0 -1.6880 2.1360 7.2802 C 0 0 0 0 0 0 -2.8099 2.9040 7.6591 C 0 0 0 0 0 0 -3.5911 3.5791 6.6958 C 0 0 0 0 0 0 -3.2325 3.5013 5.3336 C 0 0 0 0 0 0 -2.1041 2.7412 4.9819 C 0 0 0 0 0 0 -1.5934 2.5443 3.7204 O 0 0 0 0 0 0 -0.4839 1.7347 3.8486 C 0 0 0 0 0 0 0.2461 1.3791 2.6092 C 0 0 0 0 0 0 1.2636 0.6897 2.6287 O 0 0 0 0 0 0 -0.2820 1.8620 1.4806 N 0 0 0 0 0 0 0.2717 1.6563 0.1504 C 0 0 0 0 0 0 -0.7219 1.9549 -0.9621 C 0 0 0 0 0 0 -2.0537 1.4985 -0.9054 C 0 0 0 0 0 0 -2.9163 1.7925 -1.9744 C 0 0 0 0 0 0 -2.4122 2.5217 -3.0644 C 0 0 0 0 0 0 -1.1381 2.9509 -3.1339 N 0 0 0 0 0 0 -0.3138 2.6664 -2.1083 C 0 0 0 0 0 0 -3.2486 3.0046 9.3935 S 0 0 0 0 0 0 -4.6680 3.3741 9.4908 O 0 0 0 0 0 0 -2.7305 1.8047 10.0665 O 0 0 0 0 0 0 -2.3154 4.3571 9.9468 N 0 0 0 0 0 0 -0.8701 4.1971 10.2059 C 0 0 0 0 0 0 -0.0179 4.8135 9.0810 C 0 0 0 0 0 0 -0.4155 6.2697 8.8142 C 0 0 0 0 0 0 -1.9128 6.3439 8.4937 C 0 0 0 0 0 0 -2.7557 5.7294 9.6259 C 0 0 0 0 0 0 1.8135 0.9654 5.4988 H 0 0 0 0 0 0 0.7605 0.4296 6.8024 H 0 0 0 0 0 0 0.8049 -0.4582 5.2853 H 0 0 0 0 0 0 -1.1258 1.6195 8.0435 H 0 0 0 0 0 0 -4.4544 4.1470 7.0162 H 0 0 0 0 0 0 -3.8090 4.0066 4.5738 H 0 0 0 0 0 0 -1.1019 2.4390 1.5938 H 0 0 0 0 0 0 0.6047 0.6219 0.0410 H 0 0 0 0 0 0 1.1586 2.2828 0.0403 H 0 0 0 0 0 0 -2.4105 0.9303 -0.0585 H 0 0 0 0 0 0 -3.9444 1.4620 -1.9661 H 0 0 0 0 0 0 -3.0477 2.7636 -3.9036 H 0 0 0 0 0 0 0.7015 3.0228 -2.2043 H 0 0 0 0 0 0 -0.6359 4.6816 11.1543 H 0 0 0 0 0 0 -0.6240 3.1426 10.3364 H 0 0 0 0 0 0 -0.1278 4.2321 8.1660 H 0 0 0 0 0 0 1.0382 4.7597 9.3480 H 0 0 0 0 0 0 0.1684 6.6750 7.9873 H 0 0 0 0 0 0 -0.1918 6.8822 9.6885 H 0 0 0 0 0 0 -2.1127 5.8258 7.5558 H 0 0 0 0 0 0 -2.2082 7.3819 8.3364 H 0 0 0 0 0 0 -3.8133 5.7341 9.3596 H 0 0 0 0 0 0 -2.6674 6.3385 10.5261 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04056852 > -36.4198 > 6.41688e-05 > 1 > ZINC04056852-1431 $$$$ ZINC04057176 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.1136 -11.0682 -4.7128 C 0 0 0 0 0 0 2.4276 -11.0412 -3.3440 C 0 0 0 0 0 0 2.9847 -9.9979 -2.5639 O 0 0 0 0 0 0 2.5252 -9.7866 -1.3175 C 0 0 0 0 0 0 1.6328 -10.4634 -0.8060 O 0 0 0 0 0 0 3.1923 -8.7141 -0.7054 N 0 0 0 0 0 0 2.8526 -8.3049 0.6642 C 0 0 0 0 0 0 2.4689 -6.8156 0.7144 C 0 0 0 0 0 0 3.5620 -5.9288 0.0956 C 0 0 0 0 0 0 3.9078 -6.4193 -1.3220 C 0 0 0 0 0 0 4.2614 -7.9169 -1.3359 C 0 0 0 0 0 0 3.1173 -4.5412 0.0660 N 0 0 0 0 0 0 3.9161 -3.4684 0.0974 C 0 0 0 0 0 0 5.1425 -3.5371 0.1482 O 0 0 0 0 0 0 3.2266 -2.1680 0.0642 C 0 0 0 0 0 0 3.7682 -0.9009 0.0861 C 0 0 0 0 0 0 2.6111 -0.0911 0.0324 C 0 0 0 0 0 0 2.4841 1.3090 0.0240 C 0 0 0 0 0 0 1.1824 1.8527 -0.0357 C 0 0 0 0 0 0 1.0085 3.2517 -0.0461 C 0 0 0 0 0 0 -0.2775 3.8193 -0.1051 C 0 0 0 0 0 0 -1.3993 2.9583 -0.1540 C 0 0 0 0 0 0 -1.2253 1.5611 -0.1436 C 0 0 0 0 0 0 0.0559 0.9786 -0.0848 C 0 0 0 0 0 0 0.1661 -0.3723 -0.0773 N 0 0 0 0 0 0 1.4381 -0.8442 -0.0189 C 0 0 0 0 0 0 1.8361 -2.1659 0.0017 O 0 0 0 0 0 0 -0.3515 5.1942 -0.1110 O 0 0 0 0 0 0 -1.6370 5.7954 -0.1687 C 0 0 0 0 0 0 2.9738 -10.1240 -5.2396 H 0 0 0 0 0 0 4.1850 -11.2415 -4.6107 H 0 0 0 0 0 0 2.7038 -11.8631 -5.3359 H 0 0 0 0 0 0 2.5633 -11.9968 -2.8350 H 0 0 0 0 0 0 1.3548 -10.8820 -3.4631 H 0 0 0 0 0 0 3.7178 -8.4888 1.3023 H 0 0 0 0 0 0 2.0395 -8.9003 1.0834 H 0 0 0 0 0 0 2.2856 -6.5197 1.7483 H 0 0 0 0 0 0 1.5274 -6.6757 0.1808 H 0 0 0 0 0 0 4.4556 -6.0042 0.7199 H 0 0 0 0 0 0 3.0648 -6.2449 -1.9923 H 0 0 0 0 0 0 4.7437 -5.8433 -1.7224 H 0 0 0 0 0 0 5.1799 -8.0801 -0.7708 H 0 0 0 0 0 0 4.4939 -8.2107 -2.3593 H 0 0 0 0 0 0 2.1262 -4.3536 0.0242 H 0 0 0 0 0 0 4.7949 -0.5687 0.1316 H 0 0 0 0 0 0 3.3574 1.9430 0.0622 H 0 0 0 0 0 0 1.8669 3.9065 -0.0087 H 0 0 0 0 0 0 -2.4067 3.3410 -0.2000 H 0 0 0 0 0 0 -2.0922 0.9181 -0.1813 H 0 0 0 0 0 0 -2.1651 5.5205 -1.0828 H 0 0 0 0 0 0 -2.2438 5.5231 0.6960 H 0 0 0 0 0 0 -1.5274 6.8798 -0.1654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 26 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04057176 > -17.7077 > 7.47857e-05 > 1 > ZINC04057176-1432 $$$$ ZINC04057440 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.8576 0.2694 -1.8432 C 0 0 0 0 0 0 2.4452 0.4254 -1.3192 C 0 0 0 0 0 0 1.3515 0.3957 -2.2079 C 0 0 0 0 0 0 0.0393 0.5357 -1.7179 C 0 0 0 0 0 0 -0.1909 0.7174 -0.3377 C 0 0 0 0 0 0 0.9051 0.7311 0.5512 C 0 0 0 0 0 0 2.2175 0.5887 0.0623 C 0 0 0 0 0 0 -1.4484 0.8552 0.1239 N 0 0 0 0 0 0 -2.0002 -0.2097 0.9594 C 0 0 0 0 0 0 -2.0434 0.1038 2.4568 C 0 0 0 0 0 0 -1.1572 -0.3488 3.1783 O 0 0 0 0 0 0 -3.0529 0.8927 2.8606 N 0 0 0 0 0 0 -3.3839 1.3275 4.1627 C 0 0 0 0 0 0 -4.1817 2.4881 4.2230 C 0 0 0 0 0 0 -4.5818 2.9893 5.4728 C 0 0 0 0 0 0 -4.1820 2.3065 6.6334 C 0 0 0 0 0 0 -3.4009 1.1475 6.4839 C 0 0 0 0 0 0 -3.0248 0.6693 5.2849 N 0 0 0 0 0 0 -4.5835 2.8000 8.0082 C 0 0 0 0 0 0 -2.3279 2.3491 0.0794 S 0 0 0 0 0 0 -3.7425 2.0105 0.3082 O 0 0 0 0 0 0 -1.6104 3.2896 0.9499 O 0 0 0 0 0 0 -2.1694 2.9475 -1.6231 C 0 0 0 0 0 0 -3.0462 2.6646 -2.7033 C 0 0 0 0 0 0 -2.6043 3.2377 -3.8145 N 0 0 0 0 0 0 -1.4641 3.8800 -3.4603 N 0 0 0 0 0 0 -1.1568 3.7167 -2.1196 C 0 0 0 0 0 0 0.0624 4.3024 -1.4799 C 0 0 0 0 0 0 -0.7359 4.6140 -4.4753 C 0 0 0 0 0 0 -4.3060 1.8498 -2.7377 C 0 0 0 0 0 0 3.9386 0.6384 -2.8660 H 0 0 0 0 0 0 4.5644 0.8272 -1.2280 H 0 0 0 0 0 0 4.1483 -0.7813 -1.8328 H 0 0 0 0 0 0 1.5120 0.2622 -3.2680 H 0 0 0 0 0 0 -0.7891 0.5093 -2.4113 H 0 0 0 0 0 0 0.7464 0.8594 1.6133 H 0 0 0 0 0 0 3.0457 0.6042 0.7561 H 0 0 0 0 0 0 -3.0060 -0.4506 0.6148 H 0 0 0 0 0 0 -1.4229 -1.1260 0.8240 H 0 0 0 0 0 0 -3.6176 1.2814 2.1177 H 0 0 0 0 0 0 -4.4762 3.0086 3.3232 H 0 0 0 0 0 0 -5.1849 3.8834 5.5348 H 0 0 0 0 0 0 -3.0748 0.5845 7.3461 H 0 0 0 0 0 0 -4.6951 3.8847 8.0162 H 0 0 0 0 0 0 -5.5322 2.3531 8.3068 H 0 0 0 0 0 0 -3.8302 2.5337 8.7507 H 0 0 0 0 0 0 0.4732 3.6250 -0.7312 H 0 0 0 0 0 0 0.8492 4.4927 -2.2090 H 0 0 0 0 0 0 -0.1783 5.2424 -0.9837 H 0 0 0 0 0 0 -0.5251 5.6228 -4.1205 H 0 0 0 0 0 0 0.2025 4.1042 -4.6926 H 0 0 0 0 0 0 -1.3222 4.6814 -5.3928 H 0 0 0 0 0 0 -5.1004 2.3398 -2.1750 H 0 0 0 0 0 0 -4.6626 1.7056 -3.7579 H 0 0 0 0 0 0 -4.1460 0.8646 -2.3002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04057440 > -71.05 > 0.000101011 > 1 > ZINC04057440-1433 $$$$ ZINC04057726 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.9877 6.9175 -2.4468 C 0 0 0 0 0 0 -5.9137 6.3084 -3.3003 C 0 0 0 0 0 0 -5.8229 6.3591 -4.7308 C 0 0 0 0 0 0 -6.5786 6.9094 -5.7890 C 0 0 0 0 0 0 -6.1624 6.7444 -7.1276 C 0 0 0 0 0 0 -4.9819 6.0368 -7.4432 C 0 0 0 0 0 0 -4.2097 5.4774 -6.4034 C 0 0 0 0 0 0 -4.6462 5.6505 -5.0789 C 0 0 0 0 0 0 -4.0400 5.1860 -3.9352 O 0 0 0 0 0 0 -4.8139 5.5904 -2.8673 C 0 0 0 0 0 0 -4.3578 5.2046 -1.5113 C 0 0 0 0 0 0 -5.0023 5.4878 -0.5036 O 0 0 0 0 0 0 -3.2019 4.5352 -1.4698 N 0 0 0 0 0 0 -2.5497 4.0769 -0.2518 C 0 0 0 0 0 0 -1.5243 2.9803 -0.4984 C 0 0 0 0 0 0 -1.7849 1.9063 -1.3723 C 0 0 0 0 0 0 -0.8024 0.9164 -1.5408 C 0 0 0 0 0 0 0.3986 1.0317 -0.8210 C 0 0 0 0 0 0 0.6518 2.0466 0.0264 N 0 0 0 0 0 0 -0.2921 2.9932 0.1860 C 0 0 0 0 0 0 -7.1594 7.4478 -8.4402 S 0 0 0 0 0 0 -7.9039 8.5900 -7.8906 O 0 0 0 0 0 0 -6.3195 7.5906 -9.6380 O 0 0 0 0 0 0 -8.2956 6.1793 -8.7414 N 0 0 2 0 0 0 -9.3646 5.9592 -7.7484 C 0 0 0 0 0 0 -10.5195 5.1360 -8.3395 C 0 0 0 0 0 0 -10.0131 3.8299 -8.9580 C 0 0 0 0 0 0 -8.9627 4.1463 -10.0319 C 0 0 1 0 0 0 -9.4397 4.7531 -10.8039 H 0 0 0 0 0 0 -7.8066 4.9715 -9.4335 C 0 0 0 0 0 0 -8.4461 2.8675 -10.7048 C 0 0 0 0 0 0 -6.5691 7.6320 -1.7370 H 0 0 0 0 0 0 -7.7292 7.4469 -3.0452 H 0 0 0 0 0 0 -7.5130 6.1553 -1.8702 H 0 0 0 0 0 0 -7.4784 7.4702 -5.5856 H 0 0 0 0 0 0 -4.6829 5.9370 -8.4783 H 0 0 0 0 0 0 -3.3008 4.9339 -6.6119 H 0 0 0 0 0 0 -2.7493 4.3903 -2.3599 H 0 0 0 0 0 0 -3.2937 3.6941 0.4501 H 0 0 0 0 0 0 -2.0752 4.9322 0.2324 H 0 0 0 0 0 0 -2.7226 1.8382 -1.9046 H 0 0 0 0 0 0 -0.9642 0.0795 -2.2039 H 0 0 0 0 0 0 1.1745 0.2877 -0.9257 H 0 0 0 0 0 0 -0.0536 3.7874 0.8783 H 0 0 0 0 0 0 -8.9428 5.4549 -6.8781 H 0 0 0 0 0 0 -9.7458 6.9205 -7.4010 H 0 0 0 0 0 0 -11.2569 4.9223 -7.5649 H 0 0 0 0 0 0 -11.0347 5.7267 -9.0985 H 0 0 0 0 0 0 -9.5834 3.1932 -8.1835 H 0 0 0 0 0 0 -10.8478 3.2792 -9.3933 H 0 0 0 0 0 0 -7.1214 5.2653 -10.2301 H 0 0 0 0 0 0 -7.2284 4.3722 -8.7289 H 0 0 0 0 0 0 -9.2616 2.3079 -11.1638 H 0 0 0 0 0 0 -7.7272 3.1012 -11.4908 H 0 0 0 0 0 0 -7.9534 2.2103 -9.9876 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04057726 > 28_S_30_27_31_29 > -38.9938 > 9.07199e-05 > 1 > 24_R_21_30_25 > 28_S_30_27_31_29 > 24_R_21_30_25 > 28_S_30_27_31_29 > ZINC04057726-1434 $$$$ ZINC04057727 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.0284 6.6606 -2.4505 C 0 0 0 0 0 0 -5.9362 6.0748 -3.2973 C 0 0 0 0 0 0 -5.9412 5.9297 -4.7242 C 0 0 0 0 0 0 -6.8262 6.2265 -5.7836 C 0 0 0 0 0 0 -6.4710 5.9313 -7.1174 C 0 0 0 0 0 0 -5.2329 5.3269 -7.4267 C 0 0 0 0 0 0 -4.3315 5.0207 -6.3855 C 0 0 0 0 0 0 -4.7047 5.3278 -5.0659 C 0 0 0 0 0 0 -3.9734 5.1100 -3.9219 O 0 0 0 0 0 0 -4.7271 5.5654 -2.8601 C 0 0 0 0 0 0 -4.1416 5.4363 -1.5051 C 0 0 0 0 0 0 -4.7270 5.8405 -0.5025 O 0 0 0 0 0 0 -2.9401 4.8533 -1.4585 N 0 0 0 0 0 0 -2.1690 4.6362 -0.2434 C 0 0 0 0 0 0 -1.0597 3.6096 -0.4161 C 0 0 0 0 0 0 -1.2792 2.3905 -1.0874 C 0 0 0 0 0 0 -0.2177 1.4770 -1.1966 C 0 0 0 0 0 0 1.0195 1.8116 -0.6210 C 0 0 0 0 0 0 1.2356 2.9680 0.0336 N 0 0 0 0 0 0 0.2158 3.8407 0.1374 C 0 0 0 0 0 0 -7.6188 6.3380 -8.4323 S 0 0 0 0 0 0 -7.2871 5.5221 -9.6091 O 0 0 0 0 0 0 -8.9770 6.3484 -7.8702 O 0 0 0 0 0 0 -7.1870 7.9746 -8.7868 N 0 0 1 0 0 0 -7.5814 9.0178 -7.8205 C 0 0 0 0 0 0 -7.5341 10.4169 -8.4539 C 0 0 0 0 0 0 -6.1705 10.6930 -9.0936 C 0 0 0 0 0 0 -5.8673 9.6101 -10.1385 C 0 0 2 0 0 0 -6.6434 9.6522 -10.9051 H 0 0 0 0 0 0 -5.9155 8.2092 -9.4977 C 0 0 0 0 0 0 -4.5213 9.8610 -10.8316 C 0 0 0 0 0 0 -6.6763 7.5349 -1.9020 H 0 0 0 0 0 0 -7.8838 6.9710 -3.0507 H 0 0 0 0 0 0 -7.3880 5.9386 -1.7165 H 0 0 0 0 0 0 -7.7880 6.6748 -5.5845 H 0 0 0 0 0 0 -4.9937 5.1031 -8.4579 H 0 0 0 0 0 0 -3.3786 4.5566 -6.5892 H 0 0 0 0 0 0 -2.5476 4.5899 -2.3499 H 0 0 0 0 0 0 -2.8262 4.2955 0.5595 H 0 0 0 0 0 0 -1.7503 5.5909 0.0800 H 0 0 0 0 0 0 -2.2450 2.1557 -1.5111 H 0 0 0 0 0 0 -0.3464 0.5334 -1.7060 H 0 0 0 0 0 0 1.8563 1.1317 -0.6851 H 0 0 0 0 0 0 0.4271 4.7537 0.6747 H 0 0 0 0 0 0 -8.5907 8.8185 -7.4576 H 0 0 0 0 0 0 -6.9201 8.9684 -6.9546 H 0 0 0 0 0 0 -7.7537 11.1730 -7.6994 H 0 0 0 0 0 0 -8.3178 10.5002 -9.2085 H 0 0 0 0 0 0 -5.3953 10.7069 -8.3263 H 0 0 0 0 0 0 -6.1733 11.6796 -9.5584 H 0 0 0 0 0 0 -5.0907 8.0765 -8.7964 H 0 0 0 0 0 0 -5.7915 7.4519 -10.2733 H 0 0 0 0 0 0 -4.3284 9.1090 -11.5974 H 0 0 0 0 0 0 -4.5063 10.8358 -11.3199 H 0 0 0 0 0 0 -3.6949 9.8318 -10.1207 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04057727 > 28_R_30_27_31_29 > -39.062 > 0.000106407 > 1 > 24_S_21_30_25 > 28_R_30_27_31_29 > 24_S_21_30_25 > 28_R_30_27_31_29 > ZINC04057727-1435 $$$$ ZINC04057999 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.6927 2.6837 -4.3284 C 0 0 0 0 0 0 -2.5879 2.4655 -3.3031 C 0 0 0 0 0 0 -2.7564 1.4030 -2.3859 C 0 0 0 0 0 0 -1.7962 1.1538 -1.3901 C 0 0 0 0 0 0 -0.6601 1.9735 -1.3078 C 0 0 0 0 0 0 -0.4556 3.0087 -2.2372 C 0 0 0 0 0 0 -1.4192 3.2855 -3.2404 C 0 0 0 0 0 0 -1.1659 4.4181 -4.2113 C 0 0 0 0 0 0 -1.6153 4.3959 -5.3563 O 0 0 0 0 0 0 -0.4598 5.4414 -3.7071 N 0 0 0 0 0 0 -0.0798 6.5990 -4.3035 C 0 0 0 0 0 0 -0.6890 7.2262 -5.3554 C 0 0 0 0 0 0 0.0981 8.3972 -5.5228 C 0 0 0 0 0 0 1.0831 8.4745 -4.6404 N 0 0 0 0 0 0 0.9960 7.3610 -3.8665 N 0 0 0 0 0 0 1.9365 7.1181 -2.8151 C 0 0 0 0 0 0 3.0102 8.0165 -2.6216 C 0 0 0 0 0 0 3.9554 7.7631 -1.6168 C 0 0 0 0 0 0 3.8057 6.6108 -0.8321 C 0 0 0 0 0 0 2.7132 5.7688 -1.0836 C 0 0 0 0 0 0 1.7883 6.0198 -2.0323 N 0 0 0 0 0 0 -0.0656 9.4919 -6.5328 C 0 0 0 0 0 0 0.5286 1.7113 0.0069 S 0 0 0 0 0 0 0.5179 0.2869 0.3707 O 0 0 0 0 0 0 1.7846 2.3840 -0.3578 O 0 0 0 0 0 0 -0.1558 2.5929 1.3381 N 0 0 0 0 0 0 -0.0888 4.0671 1.3504 C 0 0 0 0 0 0 -1.4409 4.6965 0.9730 C 0 0 0 0 0 0 -2.5633 4.1657 1.8719 C 0 0 0 0 0 0 -2.6153 2.6361 1.7834 C 0 0 0 0 0 0 -1.2543 2.0028 2.1305 C 0 0 0 0 0 0 -3.3447 2.4141 -5.3263 H 0 0 0 0 0 0 -4.5714 2.0766 -4.1101 H 0 0 0 0 0 0 -4.0127 3.7260 -4.3433 H 0 0 0 0 0 0 -3.6329 0.7726 -2.4363 H 0 0 0 0 0 0 -1.9279 0.3507 -0.6795 H 0 0 0 0 0 0 0.4541 3.5850 -2.1533 H 0 0 0 0 0 0 -0.0387 5.2909 -2.8000 H 0 0 0 0 0 0 -1.5527 6.9030 -5.9187 H 0 0 0 0 0 0 3.1157 8.8900 -3.2487 H 0 0 0 0 0 0 4.7856 8.4358 -1.4586 H 0 0 0 0 0 0 4.5174 6.3684 -0.0563 H 0 0 0 0 0 0 2.5776 4.8715 -0.5010 H 0 0 0 0 0 0 0.8319 9.5977 -7.1424 H 0 0 0 0 0 0 -0.9009 9.2897 -7.2029 H 0 0 0 0 0 0 -0.2528 10.4486 -6.0452 H 0 0 0 0 0 0 0.2075 4.3916 2.3486 H 0 0 0 0 0 0 0.6908 4.4138 0.6744 H 0 0 0 0 0 0 -1.6742 4.4861 -0.0709 H 0 0 0 0 0 0 -1.3783 5.7821 1.0580 H 0 0 0 0 0 0 -3.5209 4.5941 1.5742 H 0 0 0 0 0 0 -2.3882 4.4719 2.9041 H 0 0 0 0 0 0 -2.9233 2.3408 0.7814 H 0 0 0 0 0 0 -3.3810 2.2517 2.4583 H 0 0 0 0 0 0 -1.2875 0.9221 1.9866 H 0 0 0 0 0 0 -1.0352 2.1584 3.1874 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 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 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC04057999 > -28.7913 > 6.67417e-05 > 1 > ZINC04057999-1436 $$$$ ZINC04058485 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.6298 1.5059 -1.4709 C 0 0 0 0 0 0 0.0503 1.0218 -0.3408 C 0 0 0 0 0 0 0.6346 1.9478 0.5399 C 0 0 0 0 0 0 0.5720 3.2813 0.3527 N 0 0 0 0 0 0 -0.0765 3.7425 -0.7356 C 0 0 0 0 0 0 -0.6961 2.8952 -1.6728 C 0 0 0 0 0 0 -0.1190 5.2503 -0.8948 C 0 0 0 0 0 0 -1.1542 5.8986 0.0412 C 0 0 0 0 0 0 -1.1830 7.3547 -0.0846 N 0 0 0 0 0 0 -1.7752 8.0180 -1.0843 C 0 0 0 0 0 0 -2.3179 7.4567 -2.0329 O 0 0 0 0 0 0 -1.6676 9.5147 -1.0240 C 0 0 0 0 0 0 -1.7137 10.2016 0.2138 C 0 0 0 0 0 0 -1.6295 11.6088 0.2493 C 0 0 0 0 0 0 -1.5093 12.3324 -0.9527 C 0 0 0 0 0 0 -1.4715 11.6618 -2.1897 C 0 0 0 0 0 0 -1.5583 10.2552 -2.2232 C 0 0 0 0 0 0 -1.4132 14.1211 -0.9075 S 0 0 0 0 0 0 -0.9772 14.5296 0.4363 O 0 0 0 0 0 0 -0.6996 14.5831 -2.1073 O 0 0 0 0 0 0 -3.0723 14.5851 -1.0741 N 0 0 0 0 0 0 -3.6956 14.5863 -2.4091 C 0 0 0 0 0 0 -4.1174 16.0073 -2.8142 C 0 0 0 0 0 0 -5.4754 16.4388 -2.2428 C 0 0 0 0 0 0 -5.5340 16.4527 -0.7087 C 0 0 0 0 0 0 -5.3786 15.0554 -0.0867 C 0 0 0 0 0 0 -3.9151 14.6270 0.1376 C 0 0 0 0 0 0 -1.0927 0.8246 -2.1699 H 0 0 0 0 0 0 0.1247 -0.0382 -0.1497 H 0 0 0 0 0 0 1.1638 1.6101 1.4188 H 0 0 0 0 0 0 -1.2140 3.2999 -2.5308 H 0 0 0 0 0 0 0.8758 5.6488 -0.6927 H 0 0 0 0 0 0 -0.3422 5.4912 -1.9348 H 0 0 0 0 0 0 -2.1458 5.4893 -0.1617 H 0 0 0 0 0 0 -0.9213 5.6445 1.0758 H 0 0 0 0 0 0 -0.7126 7.8993 0.6209 H 0 0 0 0 0 0 -1.8260 9.6599 1.1418 H 0 0 0 0 0 0 -1.6608 12.1411 1.1892 H 0 0 0 0 0 0 -1.3777 12.2311 -3.1032 H 0 0 0 0 0 0 -1.5380 9.7393 -3.1737 H 0 0 0 0 0 0 -2.9679 14.2272 -3.1374 H 0 0 0 0 0 0 -4.5237 13.8790 -2.4534 H 0 0 0 0 0 0 -4.1797 16.0527 -3.9021 H 0 0 0 0 0 0 -3.3408 16.7211 -2.5340 H 0 0 0 0 0 0 -6.2597 15.7896 -2.6340 H 0 0 0 0 0 0 -5.7055 17.4389 -2.6120 H 0 0 0 0 0 0 -6.5019 16.8588 -0.4126 H 0 0 0 0 0 0 -4.7855 17.1351 -0.3032 H 0 0 0 0 0 0 -5.9259 14.3095 -0.6636 H 0 0 0 0 0 0 -5.8625 15.0669 0.8907 H 0 0 0 0 0 0 -3.8977 13.6416 0.6038 H 0 0 0 0 0 0 -3.4465 15.3045 0.8535 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 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC04058485 > -30.4059 > 0.000101544 > 1 > ZINC04058485-1437 $$$$ ZINC04058730 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -3.5601 -2.4058 0.8143 C 0 0 0 0 0 0 -2.2113 -2.7363 0.3566 N 0 0 0 0 0 0 -1.9049 -3.9945 -0.0402 C 0 0 0 0 0 0 -2.7634 -5.1145 -0.0764 C 0 0 0 0 0 0 -2.2524 -6.3531 -0.5263 C 0 0 0 0 0 0 -0.9030 -6.4718 -0.9345 C 0 0 0 0 0 0 -0.0459 -5.3510 -0.8979 C 0 0 0 0 0 0 -0.5770 -4.1314 -0.4468 C 0 0 0 0 0 0 0.2864 -2.6334 -0.3188 S 0 0 0 0 0 0 -1.1974 -1.7698 0.3091 C 0 0 0 0 0 0 -1.3447 -0.5335 0.6545 N 0 0 0 0 0 0 -0.1874 0.1519 0.4911 N 0 0 0 0 0 0 -0.0253 1.4546 0.7626 C 0 0 0 0 0 0 -0.9298 2.2005 1.1349 O 0 0 0 0 0 0 1.3549 1.9903 0.5046 C 0 0 0 0 0 0 2.5048 1.2084 0.7747 C 0 0 0 0 0 0 3.7923 1.7352 0.5453 C 0 0 0 0 0 0 3.9341 3.0483 0.0566 C 0 0 0 0 0 0 2.7991 3.8364 -0.2123 C 0 0 0 0 0 0 1.5127 3.3093 0.0210 C 0 0 0 0 0 0 5.5734 3.7205 -0.2209 S 0 0 0 0 0 0 6.5200 2.6036 -0.3567 O 0 0 0 0 0 0 5.4837 4.7704 -1.2460 O 0 0 0 0 0 0 5.9302 4.5036 1.2760 N 0 0 0 0 0 0 5.2856 5.7695 1.6353 C 0 0 0 0 0 0 4.9858 5.6493 3.1312 C 0 0 0 0 0 0 6.0578 4.6878 3.6372 C 0 0 0 0 0 0 6.2491 3.7182 2.4697 C 0 0 0 0 0 0 -4.2848 -2.5993 0.0232 H 0 0 0 0 0 0 -3.8244 -3.0131 1.6802 H 0 0 0 0 0 0 -3.6685 -1.3603 1.1055 H 0 0 0 0 0 0 -3.7957 -5.0388 0.2317 H 0 0 0 0 0 0 -2.8996 -7.2182 -0.5590 H 0 0 0 0 0 0 -0.5261 -7.4253 -1.2768 H 0 0 0 0 0 0 0.9863 -5.4267 -1.2071 H 0 0 0 0 0 0 0.5881 -0.3822 0.1285 H 0 0 0 0 0 0 2.4109 0.2072 1.1706 H 0 0 0 0 0 0 4.6748 1.1446 0.7458 H 0 0 0 0 0 0 2.9227 4.8397 -0.5937 H 0 0 0 0 0 0 0.6393 3.9169 -0.1750 H 0 0 0 0 0 0 5.9801 6.5853 1.4301 H 0 0 0 0 0 0 4.3842 5.9424 1.0467 H 0 0 0 0 0 0 3.9973 5.2105 3.2749 H 0 0 0 0 0 0 5.0030 6.6121 3.6431 H 0 0 0 0 0 0 5.7762 4.1852 4.5630 H 0 0 0 0 0 0 6.9860 5.2316 3.8190 H 0 0 0 0 0 0 5.5571 2.8795 2.5493 H 0 0 0 0 0 0 7.2624 3.3182 2.4084 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 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 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 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04058730 > 25.4035 > 0.000112185 > 1 > ZINC04058730-1438 $$$$ ZINC04059497 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -12.0105 -0.1929 0.8304 C 0 0 0 0 0 0 -11.0072 0.2075 -0.2569 C 0 0 0 0 0 0 -9.6990 0.7614 0.3283 C 0 0 0 0 0 0 -8.6855 1.1630 -0.7597 C 0 0 0 0 0 0 -7.3997 1.7704 -0.1897 C 0 0 0 0 0 0 -7.0149 1.4547 0.9340 O 0 0 0 0 0 0 -6.7413 2.6174 -0.9993 N 0 0 0 0 0 0 -5.5448 3.3339 -0.7329 C 0 0 0 0 0 0 -5.1758 3.7572 0.5681 C 0 0 0 0 0 0 -3.9866 4.4855 0.7670 C 0 0 0 0 0 0 -3.1612 4.7890 -0.3315 C 0 0 0 0 0 0 -3.5304 4.3953 -1.6316 C 0 0 0 0 0 0 -4.7243 3.6738 -1.8313 C 0 0 0 0 0 0 -1.6318 5.6878 -0.0738 S 0 0 0 0 0 0 -1.7562 6.4601 1.1695 O 0 0 0 0 0 0 -1.2908 6.3747 -1.3292 O 0 0 0 0 0 0 -0.4610 4.4034 0.1568 N 0 0 2 0 0 0 -0.0054 3.7818 -1.1120 C 0 0 0 0 0 0 1.1947 2.8441 -0.9353 C 0 0 0 0 0 0 0.8894 1.7742 0.1052 C 0 0 0 0 0 0 0.5766 2.4773 1.4218 C 0 0 0 0 0 0 -0.6128 3.4585 1.3126 C 0 0 1 0 0 0 -1.5050 2.8632 1.1110 H 0 0 0 0 0 0 -0.8062 4.1031 2.6794 C 0 0 0 0 0 0 0.0306 5.1462 3.1244 C 0 0 0 0 0 0 -0.1728 5.6794 4.4089 C 0 0 0 0 0 0 -1.2088 5.1532 5.1976 C 0 0 0 0 0 0 -2.0060 4.1467 4.7911 N 0 0 0 0 0 0 -1.8034 3.6387 3.5608 C 0 0 0 0 0 0 -11.6004 -0.9664 1.4807 H 0 0 0 0 0 0 -12.2790 0.6603 1.4543 H 0 0 0 0 0 0 -12.9283 -0.5831 0.3898 H 0 0 0 0 0 0 -11.4646 0.9528 -0.9090 H 0 0 0 0 0 0 -10.7917 -0.6599 -0.8823 H 0 0 0 0 0 0 -9.2509 0.0128 0.9845 H 0 0 0 0 0 0 -9.9169 1.6249 0.9590 H 0 0 0 0 0 0 -9.1497 1.8791 -1.4385 H 0 0 0 0 0 0 -8.4148 0.2895 -1.3534 H 0 0 0 0 0 0 -7.1157 2.7097 -1.9297 H 0 0 0 0 0 0 -5.7981 3.5400 1.4249 H 0 0 0 0 0 0 -3.7043 4.8164 1.7563 H 0 0 0 0 0 0 -2.8949 4.6529 -2.4665 H 0 0 0 0 0 0 -4.9961 3.3765 -2.8338 H 0 0 0 0 0 0 -0.8380 3.2386 -1.5595 H 0 0 0 0 0 0 0.2738 4.5619 -1.8213 H 0 0 0 0 0 0 2.0722 3.4202 -0.6368 H 0 0 0 0 0 0 1.4434 2.3778 -1.8894 H 0 0 0 0 0 0 1.7436 1.1073 0.2261 H 0 0 0 0 0 0 0.0448 1.1607 -0.2105 H 0 0 0 0 0 0 0.3681 1.7293 2.1882 H 0 0 0 0 0 0 1.4661 3.0124 1.7584 H 0 0 0 0 0 0 0.8102 5.5348 2.4854 H 0 0 0 0 0 0 0.4417 6.4878 4.7752 H 0 0 0 0 0 0 -1.3973 5.5454 6.1860 H 0 0 0 0 0 0 -2.4601 2.8313 3.2714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 M END > ZINC04059497 > 22_S_17_24_21_23 > -16.3512 > 8.86163e-05 > 1 > 17_R_14_22_18 > 22_S_17_24_21_23 > 17_R_14_22_18 > 22_S_17_24_21_23 > ZINC04059497-1439 $$$$ ZINC04059504 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.2587 2.2161 3.9823 C 0 0 0 0 0 0 1.3597 2.2813 2.9037 C 0 0 0 0 0 0 -0.0238 2.2178 3.1652 C 0 0 0 0 0 0 -0.4337 2.0788 4.5066 C 0 0 0 0 0 0 0.4214 2.0189 5.5448 N 0 0 0 0 0 0 1.7400 2.0956 5.2818 C 0 0 0 0 0 0 -1.0470 2.2466 2.0368 C 0 0 2 0 0 0 -2.0220 2.4233 2.4942 H 0 0 0 0 0 0 -1.0870 0.8365 1.4050 C 0 0 0 0 0 0 -2.0669 0.7348 0.2409 C 0 0 0 0 0 0 -1.6555 1.7605 -0.8076 C 0 0 0 0 0 0 -1.6845 3.1754 -0.2177 C 0 0 0 0 0 0 -0.8584 3.3216 1.0070 N 0 0 1 0 0 0 -0.6522 4.9860 1.5176 S 0 0 0 0 0 0 0.4375 5.0609 2.4998 O 0 0 0 0 0 0 -0.5998 5.8160 0.3041 O 0 0 0 0 0 0 -2.1940 5.3358 2.3624 C 0 0 0 0 0 0 -3.2933 5.8301 1.6351 C 0 0 0 0 0 0 -4.5104 6.0882 2.2968 C 0 0 0 0 0 0 -4.6356 5.8419 3.6820 C 0 0 0 0 0 0 -3.5150 5.3683 4.4085 C 0 0 0 0 0 0 -2.2958 5.1180 3.7489 C 0 0 0 0 0 0 -5.8827 6.1335 4.2941 N 0 0 0 0 0 0 -6.4269 5.5652 5.3835 C 0 0 0 0 0 0 -5.9083 4.6444 6.0116 O 0 0 0 0 0 0 -7.7951 6.1087 5.8212 C 0 0 0 0 0 0 -7.7238 6.6897 7.2497 C 0 0 0 0 0 0 -9.0928 7.2171 7.7133 C 0 0 0 0 0 0 -10.1681 6.1225 7.6253 C 0 0 0 0 0 0 -10.2460 5.5298 6.2093 C 0 0 0 0 0 0 -8.8740 5.0066 5.7500 C 0 0 0 0 0 0 3.3239 2.2753 3.8181 H 0 0 0 0 0 0 1.7227 2.3865 1.8917 H 0 0 0 0 0 0 -1.4824 2.0113 4.7566 H 0 0 0 0 0 0 2.4026 2.0510 6.1335 H 0 0 0 0 0 0 -1.3533 0.0998 2.1644 H 0 0 0 0 0 0 -0.0907 0.5609 1.0553 H 0 0 0 0 0 0 -2.0482 -0.2698 -0.1827 H 0 0 0 0 0 0 -3.0860 0.9210 0.5817 H 0 0 0 0 0 0 -0.6547 1.5368 -1.1808 H 0 0 0 0 0 0 -2.3236 1.7045 -1.6679 H 0 0 0 0 0 0 -1.3318 3.8697 -0.9813 H 0 0 0 0 0 0 -2.7115 3.4609 0.0113 H 0 0 0 0 0 0 -3.1926 6.0100 0.5746 H 0 0 0 0 0 0 -5.3471 6.4664 1.7274 H 0 0 0 0 0 0 -3.5697 5.1998 5.4748 H 0 0 0 0 0 0 -1.4364 4.7630 4.2995 H 0 0 0 0 0 0 -6.4624 6.8095 3.8239 H 0 0 0 0 0 0 -8.0850 6.9127 5.1434 H 0 0 0 0 0 0 -7.3777 5.9225 7.9452 H 0 0 0 0 0 0 -6.9863 7.4924 7.2927 H 0 0 0 0 0 0 -9.3860 8.0704 7.1003 H 0 0 0 0 0 0 -9.0211 7.5848 8.7378 H 0 0 0 0 0 0 -11.1384 6.5281 7.9145 H 0 0 0 0 0 0 -9.9411 5.3302 8.3405 H 0 0 0 0 0 0 -10.6034 6.2892 5.5126 H 0 0 0 0 0 0 -10.9782 4.7217 6.1858 H 0 0 0 0 0 0 -8.9493 4.6189 4.7332 H 0 0 0 0 0 0 -8.5817 4.1612 6.3761 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC04059504 > 7_S_13_3_9_8 > -5.89378 > 0.000109305 > 1 > 7_S_13_3_9_8 > 13_R_14_7_12 > 7_S_13_3_9_8 > 13_R_14_7_12 > ZINC04059504-1440 $$$$ ZINC04059505 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.6778 0.1861 -4.3002 C 0 0 0 0 0 0 -3.5914 0.1125 -2.9001 C 0 0 0 0 0 0 -2.8149 1.0638 -2.2103 C 0 0 0 0 0 0 -2.1478 2.0466 -2.9734 C 0 0 0 0 0 0 -2.2058 2.1051 -4.3195 N 0 0 0 0 0 0 -2.9683 1.2028 -4.9618 C 0 0 0 0 0 0 -2.6619 0.9935 -0.6947 C 0 0 1 0 0 0 -3.3582 0.2301 -0.3436 H 0 0 0 0 0 0 -1.2372 0.4861 -0.3750 C 0 0 0 0 0 0 -0.9822 0.3522 1.1235 C 0 0 0 0 0 0 -1.2100 1.7158 1.7659 C 0 0 0 0 0 0 -2.6415 2.2026 1.5089 C 0 0 0 0 0 0 -2.9931 2.2396 0.0673 N 0 0 2 0 0 0 -4.4587 3.1258 -0.2999 S 0 0 0 0 0 0 -4.6069 4.1808 0.7140 O 0 0 0 0 0 0 -4.4575 3.4774 -1.7264 O 0 0 0 0 0 0 -5.7457 1.9086 -0.0239 C 0 0 0 0 0 0 -6.3521 1.2707 -1.1227 C 0 0 0 0 0 0 -7.3509 0.3009 -0.9056 C 0 0 0 0 0 0 -7.7397 -0.0407 0.4086 C 0 0 0 0 0 0 -7.1412 0.6266 1.5061 C 0 0 0 0 0 0 -6.1462 1.6000 1.2890 C 0 0 0 0 0 0 -8.7612 -1.0148 0.5614 N 0 0 0 0 0 0 -8.9732 -1.8444 1.5972 C 0 0 0 0 0 0 -8.2560 -1.8994 2.5944 O 0 0 0 0 0 0 -10.1811 -2.7854 1.4766 C 0 0 0 0 0 0 -11.1902 -2.5333 2.6174 C 0 0 0 0 0 0 -12.3957 -3.4848 2.5249 C 0 0 0 0 0 0 -11.9438 -4.9539 2.5144 C 0 0 0 0 0 0 -10.9331 -5.2184 1.3870 C 0 0 0 0 0 0 -9.7314 -4.2624 1.4828 C 0 0 0 0 0 0 -4.2680 -0.5222 -4.8616 H 0 0 0 0 0 0 -4.1159 -0.6662 -2.3662 H 0 0 0 0 0 0 -1.5320 2.7912 -2.4906 H 0 0 0 0 0 0 -3.0052 1.2852 -6.0381 H 0 0 0 0 0 0 -0.4966 1.1643 -0.8021 H 0 0 0 0 0 0 -1.0735 -0.4800 -0.8546 H 0 0 0 0 0 0 -1.6498 -0.3920 1.5593 H 0 0 0 0 0 0 0.0381 0.0132 1.3051 H 0 0 0 0 0 0 -1.0256 1.6591 2.8394 H 0 0 0 0 0 0 -0.4977 2.4415 1.3698 H 0 0 0 0 0 0 -2.7435 3.2000 1.9381 H 0 0 0 0 0 0 -3.3510 1.5628 2.0334 H 0 0 0 0 0 0 -6.0463 1.5322 -2.1258 H 0 0 0 0 0 0 -7.8068 -0.1812 -1.7582 H 0 0 0 0 0 0 -7.4401 0.4112 2.5221 H 0 0 0 0 0 0 -5.6924 2.1170 2.1216 H 0 0 0 0 0 0 -9.3740 -1.1438 -0.2273 H 0 0 0 0 0 0 -10.6852 -2.5877 0.5296 H 0 0 0 0 0 0 -10.6986 -2.6656 3.5833 H 0 0 0 0 0 0 -11.5352 -1.4987 2.5922 H 0 0 0 0 0 0 -12.9667 -3.2697 1.6207 H 0 0 0 0 0 0 -13.0710 -3.3108 3.3636 H 0 0 0 0 0 0 -12.8082 -5.6096 2.4026 H 0 0 0 0 0 0 -11.4917 -5.2032 3.4757 H 0 0 0 0 0 0 -11.4229 -5.0995 0.4196 H 0 0 0 0 0 0 -10.5894 -6.2526 1.4328 H 0 0 0 0 0 0 -9.0448 -4.4502 0.6562 H 0 0 0 0 0 0 -9.1722 -4.4756 2.3960 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC04059505 > 7_R_13_3_9_8 > -4.06604 > 8.54552e-05 > 1 > 7_R_13_3_9_8 > 13_S_14_7_12 > 7_R_13_3_9_8 > 13_S_14_7_12 > ZINC04059505-1441 $$$$ ZINC04061576 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.9337 1.3707 3.5130 C 0 0 0 0 0 0 -0.4194 1.6074 2.9243 C 0 0 0 0 0 0 -1.6241 1.6575 3.5749 C 0 0 0 0 0 0 -2.6228 1.9163 2.5831 C 0 0 0 0 0 0 -4.0272 2.0804 2.6110 C 0 0 0 0 0 0 -4.7613 2.3378 1.4316 C 0 0 0 0 0 0 -4.0894 2.4427 0.1967 C 0 0 0 0 0 0 -2.6926 2.2816 0.1407 C 0 0 0 0 0 0 -1.9703 2.0195 1.3208 C 0 0 0 0 0 0 -0.6163 1.8179 1.5607 N 0 0 0 0 0 0 0.4334 1.8335 0.5567 C 0 0 0 0 0 0 -6.2690 2.5021 1.4949 C 0 0 0 0 0 0 -6.8798 1.4056 2.2243 N 0 0 0 0 0 0 -8.1715 1.3521 2.5597 C 0 0 0 0 0 0 -8.9704 2.2511 2.3083 O 0 0 0 0 0 0 -8.5872 0.1391 3.3419 C 0 0 0 0 0 0 -8.0069 -1.1280 3.0887 C 0 0 0 0 0 0 -8.4241 -2.2593 3.8194 C 0 0 0 0 0 0 -9.4319 -2.1293 4.7941 C 0 0 0 0 0 0 -10.0162 -0.8756 5.0549 C 0 0 0 0 0 0 -9.5999 0.2538 4.3214 C 0 0 0 0 0 0 -9.9700 -3.5702 5.7133 S 0 0 0 0 0 0 -8.8945 -4.5724 5.6745 O 0 0 0 0 0 0 -10.5291 -3.1206 6.9967 O 0 0 0 0 0 0 -11.2851 -4.1862 4.7628 N 0 0 0 0 0 0 -12.6032 -3.5225 4.8167 C 0 0 0 0 0 0 -12.8527 -2.6565 3.5681 C 0 0 0 0 0 0 -12.6492 -3.4637 2.2807 C 0 0 0 0 0 0 -11.2441 -4.0771 2.2721 C 0 0 0 0 0 0 -11.0049 -4.9398 3.5246 C 0 0 0 0 0 0 1.6280 2.1615 3.2283 H 0 0 0 0 0 0 0.8877 1.3460 4.6020 H 0 0 0 0 0 0 1.3436 0.4186 3.1755 H 0 0 0 0 0 0 -1.8000 1.5314 4.6327 H 0 0 0 0 0 0 -4.5358 2.0195 3.5615 H 0 0 0 0 0 0 -4.6407 2.6446 -0.7114 H 0 0 0 0 0 0 -2.1780 2.3622 -0.8038 H 0 0 0 0 0 0 1.1315 1.0147 0.7307 H 0 0 0 0 0 0 0.9711 2.7806 0.6051 H 0 0 0 0 0 0 0.0132 1.7151 -0.4415 H 0 0 0 0 0 0 -6.5017 3.4506 1.9832 H 0 0 0 0 0 0 -6.6944 2.5485 0.4908 H 0 0 0 0 0 0 -6.2784 0.6470 2.5005 H 0 0 0 0 0 0 -7.2484 -1.2459 2.3281 H 0 0 0 0 0 0 -7.9861 -3.2298 3.6349 H 0 0 0 0 0 0 -10.7849 -0.7921 5.8097 H 0 0 0 0 0 0 -10.0570 1.2155 4.5119 H 0 0 0 0 0 0 -13.3724 -4.2918 4.8929 H 0 0 0 0 0 0 -12.6871 -2.9211 5.7227 H 0 0 0 0 0 0 -12.1849 -1.7954 3.5690 H 0 0 0 0 0 0 -13.8656 -2.2531 3.5972 H 0 0 0 0 0 0 -12.7879 -2.8243 1.4083 H 0 0 0 0 0 0 -13.3991 -4.2531 2.2155 H 0 0 0 0 0 0 -10.4989 -3.2840 2.2155 H 0 0 0 0 0 0 -11.1097 -4.6843 1.3762 H 0 0 0 0 0 0 -9.9834 -5.3219 3.5374 H 0 0 0 0 0 0 -11.6545 -5.8155 3.5006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC04061576 > -10.3036 > 7.14795e-05 > 1 > ZINC04061576-1442 $$$$ ZINC04070089 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -0.1354 1.7120 -2.4047 C 0 0 0 0 0 0 -0.4052 3.0803 -2.1961 C 0 0 0 0 0 0 0.3517 3.7721 -1.2366 C 0 0 0 0 0 0 1.3446 3.1118 -0.5097 C 0 0 0 0 0 0 2.0183 3.9180 0.4075 C 0 0 0 0 0 0 3.0367 3.3790 1.2076 C 0 0 0 0 0 0 3.3597 2.0144 1.0612 C 0 0 0 0 0 0 2.6791 1.1958 0.1174 C 0 0 0 0 0 0 1.6422 1.7433 -0.6870 C 0 0 0 0 0 0 0.8735 1.0554 -1.6615 C 0 0 0 0 0 0 2.9628 -0.1905 -0.0276 N 0 0 0 0 0 0 4.0753 -0.8723 0.2878 C 0 0 0 0 0 0 5.1211 -0.3721 0.6965 O 0 0 0 0 0 0 4.0023 -2.3456 0.0024 C 0 0 0 0 0 0 2.8125 -3.0770 0.2390 C 0 0 0 0 0 0 2.7676 -4.4627 -0.0175 C 0 0 0 0 0 0 3.9144 -5.1228 -0.4994 C 0 0 0 0 0 0 5.1040 -4.4076 -0.7336 C 0 0 0 0 0 0 5.1483 -3.0228 -0.4736 C 0 0 0 0 0 0 3.8571 -6.8872 -0.8152 S 0 0 0 0 0 0 2.4526 -7.2843 -0.9917 O 0 0 0 0 0 0 4.8738 -7.2164 -1.8246 O 0 0 0 0 0 0 4.3891 -7.5668 0.6801 N 0 0 0 0 0 0 5.7995 -7.5131 1.0729 C 0 0 0 0 0 0 5.7799 -7.2349 2.5778 C 0 0 0 0 0 0 4.4491 -7.8256 3.0364 C 0 0 0 0 0 0 3.5145 -7.5643 1.8541 C 0 0 0 0 0 0 1.4279 5.3064 0.3078 C 0 0 0 0 0 0 0.3331 5.2103 -0.7696 C 0 0 0 0 0 0 -0.7029 1.1625 -3.1419 H 0 0 0 0 0 0 -1.1738 3.5852 -2.7632 H 0 0 0 0 0 0 3.5614 3.9937 1.9242 H 0 0 0 0 0 0 4.1351 1.6105 1.6950 H 0 0 0 0 0 0 1.0526 0.0105 -1.8607 H 0 0 0 0 0 0 2.2504 -0.7338 -0.4839 H 0 0 0 0 0 0 1.9318 -2.5881 0.6308 H 0 0 0 0 0 0 1.8633 -5.0283 0.1570 H 0 0 0 0 0 0 5.9741 -4.9260 -1.1100 H 0 0 0 0 0 0 6.0650 -2.4742 -0.6442 H 0 0 0 0 0 0 6.2610 -8.4759 0.8493 H 0 0 0 0 0 0 6.3415 -6.7462 0.5189 H 0 0 0 0 0 0 5.7871 -6.1582 2.7538 H 0 0 0 0 0 0 6.6368 -7.6653 3.0970 H 0 0 0 0 0 0 4.0870 -7.3879 3.9671 H 0 0 0 0 0 0 4.5554 -8.9006 3.1900 H 0 0 0 0 0 0 3.0362 -6.5893 1.9499 H 0 0 0 0 0 0 2.7323 -8.3184 1.7535 H 0 0 0 0 0 0 1.0153 5.6067 1.2714 H 0 0 0 0 0 0 2.2025 6.0207 0.0272 H 0 0 0 0 0 0 -0.6484 5.4579 -0.3647 H 0 0 0 0 0 0 0.5382 5.8769 -1.6077 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 29 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 24 41 1 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04070089 > 40.3705 > 0.000105736 > 1 > ZINC04070089-1443 $$$$ ZINC04070507 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.3068 -6.7873 -7.8532 C 0 0 0 0 0 0 5.2254 -5.9479 -8.5579 C 0 0 0 0 0 0 3.8409 -6.5871 -8.3455 C 0 0 0 0 0 0 5.5275 -5.9466 -10.0703 C 0 0 0 0 0 0 5.2284 -4.5404 -7.9995 C 0 0 0 0 0 0 5.4580 -3.3618 -8.6718 C 0 0 0 0 0 0 5.3649 -1.9676 -7.6297 S 0 0 0 0 0 0 5.0124 -3.0549 -6.2910 C 0 0 0 0 0 0 4.9724 -4.3411 -6.6364 N 0 0 0 0 0 0 4.7692 -2.7205 -4.9456 N 0 0 0 0 0 0 4.7469 -1.5024 -4.3889 C 0 0 0 0 0 0 5.0352 -0.4560 -4.9658 O 0 0 0 0 0 0 4.4182 -1.4897 -2.9225 C 0 0 0 0 0 0 5.0508 -0.5527 -2.0735 C 0 0 0 0 0 0 4.7428 -0.5113 -0.6987 C 0 0 0 0 0 0 3.7825 -1.3961 -0.1733 C 0 0 0 0 0 0 3.1416 -2.3323 -1.0072 C 0 0 0 0 0 0 3.4532 -2.3748 -2.3816 C 0 0 0 0 0 0 3.3760 -1.3350 1.5707 S 0 0 0 0 0 0 4.5218 -0.7652 2.2948 O 0 0 0 0 0 0 2.8150 -2.6371 1.9608 O 0 0 0 0 0 0 2.0878 -0.1741 1.6434 N 0 0 0 0 0 0 0.7264 -0.5619 1.2241 C 0 0 0 0 0 0 0.3875 -0.0105 -0.1727 C 0 0 0 0 0 0 0.6135 1.5044 -0.2413 C 0 0 0 0 0 0 2.0576 1.8301 0.1580 C 0 0 0 0 0 0 2.3930 1.2678 1.5517 C 0 0 0 0 0 0 6.1214 -6.8554 -6.7807 H 0 0 0 0 0 0 6.3426 -7.8049 -8.2427 H 0 0 0 0 0 0 7.2956 -6.3463 -7.9840 H 0 0 0 0 0 0 3.0583 -6.0023 -8.8299 H 0 0 0 0 0 0 3.7993 -7.5983 -8.7506 H 0 0 0 0 0 0 3.5904 -6.6502 -7.2860 H 0 0 0 0 0 0 6.5065 -5.5147 -10.2817 H 0 0 0 0 0 0 5.5265 -6.9586 -10.4763 H 0 0 0 0 0 0 4.7834 -5.3748 -10.6259 H 0 0 0 0 0 0 5.6783 -3.2233 -9.7186 H 0 0 0 0 0 0 4.5862 -3.4989 -4.3369 H 0 0 0 0 0 0 5.7788 0.1365 -2.4800 H 0 0 0 0 0 0 5.2287 0.1981 -0.0442 H 0 0 0 0 0 0 2.4080 -3.0040 -0.5847 H 0 0 0 0 0 0 2.9346 -3.0823 -3.0129 H 0 0 0 0 0 0 0.0176 -0.1747 1.9570 H 0 0 0 0 0 0 0.6191 -1.6471 1.2444 H 0 0 0 0 0 0 -0.6496 -0.2424 -0.4179 H 0 0 0 0 0 0 0.9960 -0.5060 -0.9289 H 0 0 0 0 0 0 0.4078 1.8723 -1.2469 H 0 0 0 0 0 0 -0.0802 2.0137 0.4289 H 0 0 0 0 0 0 2.7428 1.4240 -0.5856 H 0 0 0 0 0 0 2.2100 2.9100 0.1510 H 0 0 0 0 0 0 1.8114 1.7911 2.3114 H 0 0 0 0 0 0 3.4406 1.4490 1.7957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 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 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC04070507 > -28.9658 > 7.83683e-05 > 1 > ZINC04070507-1444 $$$$ ZINC04077697 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.6416 6.8990 -0.6256 C 0 0 0 0 0 0 4.4450 5.5118 -0.0120 C 0 0 0 0 0 0 3.1169 5.0889 -0.2830 O 0 0 0 0 0 0 2.7056 3.8644 0.1970 C 0 0 0 0 0 0 3.5340 2.9726 0.9192 C 0 0 0 0 0 0 3.0336 1.7346 1.3649 C 0 0 0 0 0 0 1.6931 1.3630 1.1030 C 0 0 0 0 0 0 0.8617 2.2541 0.3917 C 0 0 0 0 0 0 1.3724 3.4927 -0.0629 C 0 0 0 0 0 0 -0.4628 1.8046 0.1575 N 0 0 0 0 0 0 -1.5654 2.4966 -0.1692 C 0 0 0 0 0 0 -1.5961 3.7069 -0.3800 O 0 0 0 0 0 0 -2.8568 1.6735 -0.2704 C 0 0 2 0 0 0 -2.5767 0.6215 -0.3100 H 0 0 0 0 0 0 -3.6477 1.9924 -1.5513 C 0 0 0 0 0 0 -4.9056 1.1142 -1.6111 C 0 0 0 0 0 0 -5.7745 1.2739 -0.3480 C 0 0 0 0 0 0 -4.9860 1.1000 0.8892 N 0 0 2 0 0 0 -3.7520 1.9097 0.9637 C 0 0 0 0 0 0 -5.0731 -0.3921 1.7702 S 0 0 0 0 0 0 -4.4343 -0.1744 3.0766 O 0 0 0 0 0 0 -6.4462 -0.9059 1.6664 O 0 0 0 0 0 0 -4.0136 -1.5136 0.8786 C 0 0 0 0 0 0 -2.6864 -1.7473 1.1287 C 0 0 0 0 0 0 -2.1138 -2.7029 0.2359 C 0 0 0 0 0 0 -3.0207 -3.1940 -0.6688 C 0 0 0 0 0 0 -4.6052 -2.4985 -0.4326 S 0 0 0 0 0 0 1.1307 0.1650 1.5012 O 0 0 0 0 0 0 1.8784 -0.6716 2.3719 C 0 0 0 0 0 0 1.0001 -1.8593 2.7688 C 0 0 0 0 0 0 5.6506 7.2686 -0.4432 H 0 0 0 0 0 0 4.4820 6.8741 -1.7037 H 0 0 0 0 0 0 3.9388 7.6157 -0.2002 H 0 0 0 0 0 0 4.6180 5.5590 1.0643 H 0 0 0 0 0 0 5.1629 4.8139 -0.4455 H 0 0 0 0 0 0 4.5622 3.2128 1.1410 H 0 0 0 0 0 0 3.7047 1.0850 1.9044 H 0 0 0 0 0 0 0.7566 4.1794 -0.6237 H 0 0 0 0 0 0 -0.5931 0.8277 0.3714 H 0 0 0 0 0 0 -3.9320 3.0460 -1.5661 H 0 0 0 0 0 0 -3.0290 1.8243 -2.4336 H 0 0 0 0 0 0 -5.4929 1.3685 -2.4943 H 0 0 0 0 0 0 -4.6155 0.0718 -1.7342 H 0 0 0 0 0 0 -6.2187 2.2698 -0.3325 H 0 0 0 0 0 0 -6.6087 0.5710 -0.3661 H 0 0 0 0 0 0 -3.2116 1.6836 1.8842 H 0 0 0 0 0 0 -4.0285 2.9634 1.0288 H 0 0 0 0 0 0 -2.1263 -1.2625 1.9153 H 0 0 0 0 0 0 -1.0756 -2.9978 0.2924 H 0 0 0 0 0 0 -2.8660 -3.9294 -1.4465 H 0 0 0 0 0 0 2.7795 -1.0314 1.8729 H 0 0 0 0 0 0 2.1775 -0.1231 3.2669 H 0 0 0 0 0 0 0.0944 -1.5243 3.2749 H 0 0 0 0 0 0 0.7048 -2.4373 1.8938 H 0 0 0 0 0 0 1.5323 -2.5274 3.4461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04077697 > 13_R_11_19_15_14 > 0.737056 > 0.000111477 > 1 > 13_R_11_19_15_14 > 18_R_20_19_17 > 13_R_11_19_15_14 > 18_R_20_19_17 > ZINC04077697-1445 $$$$ ZINC04078329 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.5842 -1.0538 -2.7668 C 0 0 0 0 0 0 4.5284 -1.0321 -3.8336 C 0 0 0 0 0 0 4.7224 -1.2495 -5.2376 C 0 0 0 0 0 0 5.8096 -1.5348 -6.0921 C 0 0 0 0 0 0 5.6079 -1.6955 -7.4801 C 0 0 0 0 0 0 4.3230 -1.5593 -8.0501 C 0 0 0 0 0 0 3.2205 -1.2733 -7.2174 C 0 0 0 0 0 0 3.4448 -1.1272 -5.8379 C 0 0 0 0 0 0 2.5106 -0.8501 -4.8675 O 0 0 0 0 0 0 3.1767 -0.7963 -3.6602 C 0 0 0 0 0 0 2.3720 -0.5082 -2.4493 C 0 0 0 0 0 0 2.8796 -0.4909 -1.3307 O 0 0 0 0 0 0 1.0726 -0.2851 -2.6797 N 0 0 0 0 0 0 0.0516 0.1392 -1.7216 C 0 0 0 0 0 0 0.4083 1.3090 -0.8025 C 0 0 0 0 0 0 1.1930 2.3784 -1.2917 C 0 0 0 0 0 0 1.5167 3.4677 -0.4636 C 0 0 0 0 0 0 1.0457 3.5019 0.8597 C 0 0 0 0 0 0 0.2473 2.4523 1.3507 C 0 0 0 0 0 0 -0.0854 1.3475 0.5255 C 0 0 0 0 0 0 -0.8836 0.3030 0.9457 O 0 0 0 0 0 0 -1.2792 0.2603 2.3089 C 0 0 0 0 0 0 7.0141 -2.0698 -8.5285 S 0 0 0 0 0 0 6.6794 -1.6957 -9.9099 O 0 0 0 0 0 0 8.2290 -1.5698 -7.8693 O 0 0 0 0 0 0 7.0727 -3.7927 -8.4659 N 0 0 0 0 0 0 7.5485 -4.4856 -7.2656 C 0 0 0 0 0 0 6.6232 -5.6953 -7.1129 C 0 0 0 0 0 0 6.1686 -5.9842 -8.5410 C 0 0 0 0 0 0 6.0726 -4.5945 -9.1729 C 0 0 0 0 0 0 5.3859 -1.8350 -2.0322 H 0 0 0 0 0 0 6.5759 -1.2347 -3.1813 H 0 0 0 0 0 0 5.6210 -0.1050 -2.2301 H 0 0 0 0 0 0 6.8087 -1.6224 -5.6930 H 0 0 0 0 0 0 4.2017 -1.6718 -9.1193 H 0 0 0 0 0 0 2.2269 -1.1617 -7.6235 H 0 0 0 0 0 0 0.8067 -0.3578 -3.6499 H 0 0 0 0 0 0 -0.1957 -0.7376 -1.1223 H 0 0 0 0 0 0 -0.8540 0.4025 -2.2676 H 0 0 0 0 0 0 1.5590 2.3647 -2.3073 H 0 0 0 0 0 0 2.1272 4.2742 -0.8435 H 0 0 0 0 0 0 1.2937 4.3364 1.4992 H 0 0 0 0 0 0 -0.1018 2.5233 2.3689 H 0 0 0 0 0 0 -1.8457 -0.6530 2.4900 H 0 0 0 0 0 0 -0.4156 0.2493 2.9754 H 0 0 0 0 0 0 -1.9237 1.1027 2.5631 H 0 0 0 0 0 0 8.5837 -4.7899 -7.4251 H 0 0 0 0 0 0 7.5221 -3.8356 -6.3908 H 0 0 0 0 0 0 5.7630 -5.4252 -6.4985 H 0 0 0 0 0 0 7.1166 -6.5470 -6.6435 H 0 0 0 0 0 0 5.2285 -6.5350 -8.5853 H 0 0 0 0 0 0 6.9275 -6.5725 -9.0591 H 0 0 0 0 0 0 5.0831 -4.1664 -9.0097 H 0 0 0 0 0 0 6.2688 -4.5978 -10.2461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 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 34 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 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 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04078329 > -3.91369 > 7.31184e-05 > 1 > ZINC04078329-1446 $$$$ ZINC04078937 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 -4.1693 2.6184 -4.4541 C 0 0 0 0 0 0 -4.8337 2.0013 -3.3764 C 0 0 0 0 0 0 -4.0925 1.4723 -2.3019 C 0 0 0 0 0 0 -2.6870 1.5595 -2.2987 C 0 0 0 0 0 0 -2.0158 2.1604 -3.3963 C 0 0 0 0 0 0 -2.7630 2.6977 -4.4621 C 0 0 0 0 0 0 -0.6426 2.2380 -3.4395 O 0 0 0 0 0 0 0.0230 1.3799 -2.5201 C 0 0 0 0 0 0 -0.6396 1.4937 -1.1343 C 0 0 1 0 0 0 -0.6302 2.5368 -0.8117 H 0 0 0 0 0 0 -1.9903 1.0479 -1.2281 O 0 0 0 0 0 0 0.0567 0.6290 -0.0776 C 0 0 0 0 0 0 -0.6486 0.7484 1.1978 N 0 0 2 0 0 0 -0.1683 -0.2704 2.4845 S 0 0 0 0 0 0 -1.1370 -0.0633 3.5682 O 0 0 0 0 0 0 0.0580 -1.6058 1.9131 O 0 0 0 0 0 0 1.4103 0.4183 2.9757 C 0 0 0 0 0 0 1.5331 1.8148 3.1538 C 0 0 0 0 0 0 2.7778 2.3808 3.5100 C 0 0 0 0 0 0 3.8908 1.5233 3.6775 C 0 0 0 0 0 0 3.7503 0.1485 3.5002 C 0 0 0 0 0 0 2.5212 -0.4346 3.1435 C 0 0 0 0 0 0 5.0449 -0.5677 3.7392 C 0 0 0 0 0 0 6.0018 0.5749 4.1440 C 0 0 0 0 0 0 5.2334 1.8291 4.0361 N 0 0 0 0 0 0 5.7604 3.0719 4.2097 C 0 0 0 0 0 0 5.1181 4.1035 4.0098 O 0 0 0 0 0 0 7.1996 3.1644 4.6473 C 0 0 0 0 0 0 7.6191 4.4018 5.4202 C 0 0 0 0 0 0 8.0545 4.2296 3.9875 C 0 0 0 0 0 0 -4.7372 3.0279 -5.2770 H 0 0 0 0 0 0 -5.9123 1.9366 -3.3710 H 0 0 0 0 0 0 -4.6024 1.0053 -1.4722 H 0 0 0 0 0 0 -2.2525 3.1643 -5.2915 H 0 0 0 0 0 0 1.0720 1.6720 -2.4679 H 0 0 0 0 0 0 -0.0091 0.3524 -2.8861 H 0 0 0 0 0 0 0.0574 -0.4157 -0.3936 H 0 0 0 0 0 0 1.0965 0.9315 0.0507 H 0 0 0 0 0 0 -1.6550 0.6560 1.0580 H 0 0 0 0 0 0 0.6648 2.4430 3.0172 H 0 0 0 0 0 0 2.8483 3.4494 3.6488 H 0 0 0 0 0 0 2.4178 -1.5007 3.0016 H 0 0 0 0 0 0 5.3729 -1.0685 2.8275 H 0 0 0 0 0 0 4.9358 -1.3105 4.5305 H 0 0 0 0 0 0 6.8753 0.5909 3.4904 H 0 0 0 0 0 0 6.3384 0.4316 5.1718 H 0 0 0 0 0 0 7.7139 2.2512 4.9317 H 0 0 0 0 0 0 6.8706 5.1659 5.6261 H 0 0 0 0 0 0 8.3636 4.2681 6.2021 H 0 0 0 0 0 0 9.0954 3.9801 3.7934 H 0 0 0 0 0 0 7.5902 4.8772 3.2447 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 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 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC04078937 > 9_S_11_8_12_10 > 32.5269 > 9.19601e-05 > 1 > 9_S_11_8_12_10 > 13_R_14_12_39 > 9_S_11_8_12_10 > 13_R_14_12_39 > ZINC04078937-1447 $$$$ ZINC04083273 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.1356 2.4106 4.1450 C 0 0 0 0 0 0 3.2810 1.3422 3.2206 O 0 0 0 0 0 0 2.1540 0.8836 2.5741 C 0 0 0 0 0 0 0.8508 1.3883 2.7917 C 0 0 0 0 0 0 -0.2428 0.8582 2.0838 C 0 0 0 0 0 0 -0.0560 -0.1753 1.1385 C 0 0 0 0 0 0 1.2379 -0.7043 0.9289 C 0 0 0 0 0 0 2.3322 -0.1616 1.6475 C 0 0 0 0 0 0 1.3550 -1.7378 0.0187 O 0 0 0 0 0 0 2.6426 -2.2845 -0.2210 C 0 0 0 0 0 0 -1.0645 -0.7350 0.4369 N 0 0 0 0 0 0 -2.3746 -0.3186 0.2141 C 0 0 0 0 0 0 -3.3931 -1.1206 -0.2105 C 0 0 0 0 0 0 -4.7085 -0.5266 -0.4379 C 0 0 0 0 0 0 -4.9127 0.7817 -0.2288 C 0 0 0 0 0 0 -6.2006 1.4179 -0.4482 C 0 0 0 0 0 0 -6.3774 2.7368 -0.2271 C 0 0 0 0 0 0 -5.2580 3.5802 0.2461 C 0 0 0 0 0 0 -5.4121 4.7797 0.4624 O 0 0 0 0 0 0 -3.9506 2.9208 0.4502 C 0 0 0 0 0 0 -3.7989 1.5999 0.2235 C 0 0 0 0 0 0 -2.5626 1.0337 0.4189 O 0 0 0 0 0 0 -3.1887 -2.5573 -0.4660 C 0 0 0 0 0 0 -2.1076 -3.0954 -0.7105 O 0 0 0 0 0 0 -4.3130 -3.2814 -0.4031 N 0 0 0 0 0 0 -4.4110 -4.7119 -0.6351 C 0 0 0 0 0 0 -5.6484 -5.2391 0.0981 C 0 0 2 0 0 0 -5.5162 -5.1422 1.1780 H 0 0 0 0 0 0 -6.0340 -6.6766 -0.2490 C 0 0 0 0 0 0 -7.5534 -6.6893 -0.1272 C 0 0 0 0 0 0 -7.9267 -5.2309 0.1461 C 0 0 0 0 0 0 -6.7938 -4.4918 -0.2843 O 0 0 0 0 0 0 2.7379 3.3044 3.6623 H 0 0 0 0 0 0 2.4898 2.1312 4.9785 H 0 0 0 0 0 0 4.1121 2.6656 4.5564 H 0 0 0 0 0 0 0.6586 2.1783 3.5007 H 0 0 0 0 0 0 -1.2245 1.2494 2.2959 H 0 0 0 0 0 0 3.3343 -0.5342 1.5078 H 0 0 0 0 0 0 3.3267 -1.5340 -0.6194 H 0 0 0 0 0 0 3.0669 -2.7181 0.6854 H 0 0 0 0 0 0 2.5616 -3.0813 -0.9603 H 0 0 0 0 0 0 -0.8042 -1.6184 0.0010 H 0 0 0 0 0 0 -5.5320 -1.1221 -0.8022 H 0 0 0 0 0 0 -7.0374 0.8300 -0.7957 H 0 0 0 0 0 0 -7.3343 3.2097 -0.3902 H 0 0 0 0 0 0 -3.1204 3.5256 0.7811 H 0 0 0 0 0 0 -5.1793 -2.8192 -0.1742 H 0 0 0 0 0 0 -4.4904 -4.8845 -1.7091 H 0 0 0 0 0 0 -3.5165 -5.2318 -0.2865 H 0 0 0 0 0 0 -5.7488 -6.9158 -1.2743 H 0 0 0 0 0 0 -5.5501 -7.3994 0.4088 H 0 0 0 0 0 0 -8.0027 -7.0337 -1.0595 H 0 0 0 0 0 0 -7.9008 -7.3437 0.6729 H 0 0 0 0 0 0 -8.8307 -4.9215 -0.3792 H 0 0 0 0 0 0 -8.0800 -5.0656 1.2139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 22 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 14 43 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04083273 > 27_S_32_26_29_28 > 23.1559 > 7.43781e-05 > 1 > 27_S_32_26_29_28 > 27_S_32_26_29_28 > ZINC04083273-1448 $$$$ ZINC04088606 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.5425 -0.8707 1.8363 C 0 0 0 0 0 0 8.4549 -1.1736 0.6300 C 0 0 0 0 0 0 9.8918 -0.7462 1.0174 C 0 0 0 0 0 0 8.0291 -0.3332 -0.5903 C 0 0 0 0 0 0 8.3853 -2.6111 0.2925 N 0 0 0 0 0 0 7.2929 -3.4079 -0.0557 C 0 0 0 0 0 0 7.7452 -4.6745 -0.3006 C 0 0 0 0 0 0 9.1248 -4.5671 -0.0838 C 0 0 0 0 0 0 9.5240 -3.3589 0.2657 N 0 0 0 0 0 0 9.9880 -5.7591 -0.2802 C 0 0 0 0 0 0 8.7708 -7.0066 -0.8873 S 0 0 0 0 0 0 8.7239 -8.1265 0.0632 O 0 0 0 0 0 0 9.0234 -7.2474 -2.3151 O 0 0 0 0 0 0 7.2219 -6.0116 -0.7249 C 0 0 0 0 0 0 6.0337 -2.9184 -0.1697 N 0 0 0 0 0 0 4.8525 -3.5517 -0.1734 C 0 0 0 0 0 0 4.6907 -4.7565 0.0085 O 0 0 0 0 0 0 3.6698 -2.6374 -0.3146 C 0 0 0 0 0 0 2.4753 -2.9229 0.3787 C 0 0 0 0 0 0 1.3554 -2.0783 0.2504 C 0 0 0 0 0 0 1.3975 -0.9365 -0.5799 C 0 0 0 0 0 0 2.5907 -0.6658 -1.2856 C 0 0 0 0 0 0 3.7145 -1.5066 -1.1621 C 0 0 0 0 0 0 0.2227 -0.0541 -0.7138 C 0 0 0 0 0 0 0.3701 1.3517 -0.7289 C 0 0 0 0 0 0 -0.7500 2.1964 -0.8565 C 0 0 0 0 0 0 -2.0387 1.6437 -0.9723 C 0 0 0 0 0 0 -2.2021 0.2464 -0.9596 C 0 0 0 0 0 0 -1.0786 -0.5934 -0.8307 C 0 0 0 0 0 0 7.8092 -1.4941 2.6911 H 0 0 0 0 0 0 7.6367 0.1689 2.1519 H 0 0 0 0 0 0 6.4882 -1.0412 1.6253 H 0 0 0 0 0 0 10.5939 -0.9097 0.1985 H 0 0 0 0 0 0 9.9415 0.3114 1.2772 H 0 0 0 0 0 0 10.2571 -1.3086 1.8778 H 0 0 0 0 0 0 6.9942 -0.5047 -0.8799 H 0 0 0 0 0 0 8.1314 0.7339 -0.3896 H 0 0 0 0 0 0 8.6534 -0.5619 -1.4555 H 0 0 0 0 0 0 10.7539 -5.6101 -1.0373 H 0 0 0 0 0 0 10.4276 -6.1153 0.6482 H 0 0 0 0 0 0 6.5890 -6.4866 0.0234 H 0 0 0 0 0 0 6.7036 -6.0050 -1.6813 H 0 0 0 0 0 0 5.9659 -1.9154 -0.1902 H 0 0 0 0 0 0 2.4177 -3.7942 1.0168 H 0 0 0 0 0 0 0.4561 -2.3105 0.8025 H 0 0 0 0 0 0 2.6398 0.1882 -1.9459 H 0 0 0 0 0 0 4.5991 -1.2810 -1.7398 H 0 0 0 0 0 0 1.3516 1.7920 -0.6318 H 0 0 0 0 0 0 -0.6199 3.2688 -0.8632 H 0 0 0 0 0 0 -2.8994 2.2895 -1.0706 H 0 0 0 0 0 0 -3.1893 -0.1832 -1.0507 H 0 0 0 0 0 0 -1.2200 -1.6644 -0.8321 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 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 14 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 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04088606 > -11.866 > 8.35233e-05 > 1 > ZINC04088606-1449 $$$$ ZINC04088611 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.9730 -2.8974 -3.9653 C 0 0 0 0 0 0 2.2087 -3.0392 -2.6262 C 0 0 0 0 0 0 1.7696 -4.5118 -2.5029 C 0 0 0 0 0 0 3.1831 -2.6693 -1.4905 C 0 0 0 0 0 0 1.0270 -2.1524 -2.5738 N 0 0 0 0 0 0 0.0472 -2.0028 -1.5892 C 0 0 0 0 0 0 -0.8196 -1.0255 -1.9925 C 0 0 0 0 0 0 -0.2993 -0.6287 -3.2309 C 0 0 0 0 0 0 0.7896 -1.2796 -3.5929 N 0 0 0 0 0 0 -0.9674 0.4602 -3.9874 C 0 0 0 0 0 0 -2.3009 0.9660 -2.8165 S 0 0 0 0 0 0 -3.6049 0.7378 -3.4548 O 0 0 0 0 0 0 -1.9596 2.2845 -2.2635 O 0 0 0 0 0 0 -2.0395 -0.3079 -1.5042 C 0 0 0 0 0 0 0.0605 -2.7004 -0.4262 N 0 0 0 0 0 0 -0.9008 -2.9027 0.4919 C 0 0 0 0 0 0 -2.0528 -2.4828 0.3981 O 0 0 0 0 0 0 -0.4968 -3.7300 1.7325 C 0 0 0 0 0 0 0.5551 -4.7913 1.3856 C 0 0 0 0 0 0 1.9339 -4.5747 1.6209 C 0 0 0 0 0 0 2.8806 -5.5529 1.2613 C 0 0 0 0 0 0 2.4597 -6.7585 0.6699 C 0 0 0 0 0 0 1.0899 -6.9879 0.4427 C 0 0 0 0 0 0 0.1424 -6.0096 0.8001 C 0 0 0 0 0 0 -0.1188 -2.8557 2.9365 C 0 0 0 0 0 0 0.5582 -1.6175 2.7981 C 0 0 0 0 0 0 0.8966 -0.8573 3.9342 C 0 0 0 0 0 0 0.5684 -1.3248 5.2200 C 0 0 0 0 0 0 -0.0972 -2.5553 5.3695 C 0 0 0 0 0 0 -0.4368 -3.3158 4.2342 C 0 0 0 0 0 0 2.3355 -3.1414 -4.8162 H 0 0 0 0 0 0 3.3396 -1.8805 -4.1128 H 0 0 0 0 0 0 3.8374 -3.5602 -4.0072 H 0 0 0 0 0 0 2.6190 -5.1885 -2.6008 H 0 0 0 0 0 0 1.3029 -4.7336 -1.5462 H 0 0 0 0 0 0 1.0533 -4.7722 -3.2832 H 0 0 0 0 0 0 3.4954 -1.6271 -1.5711 H 0 0 0 0 0 0 2.7466 -2.8016 -0.5029 H 0 0 0 0 0 0 4.0834 -3.2835 -1.5265 H 0 0 0 0 0 0 -0.3157 1.3099 -4.1746 H 0 0 0 0 0 0 -1.4208 0.1106 -4.9116 H 0 0 0 0 0 0 -2.9247 -0.9405 -1.4604 H 0 0 0 0 0 0 -1.9085 0.1901 -0.5458 H 0 0 0 0 0 0 0.9116 -3.2104 -0.2423 H 0 0 0 0 0 0 -1.3992 -4.2713 2.0223 H 0 0 0 0 0 0 2.2813 -3.6606 2.0812 H 0 0 0 0 0 0 3.9316 -5.3810 1.4457 H 0 0 0 0 0 0 3.1865 -7.5106 0.3977 H 0 0 0 0 0 0 0.7656 -7.9160 -0.0063 H 0 0 0 0 0 0 -0.9061 -6.1978 0.6147 H 0 0 0 0 0 0 0.8282 -1.2324 1.8259 H 0 0 0 0 0 0 1.4083 0.0876 3.8194 H 0 0 0 0 0 0 0.8274 -0.7403 6.0912 H 0 0 0 0 0 0 -0.3478 -2.9170 6.3564 H 0 0 0 0 0 0 -0.9427 -4.2617 4.3656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 14 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 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04088611 > 1.52888 > 8.55342e-05 > 1 > ZINC04088611-1450 $$$$ ZINC04089219 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.7910 0.5847 0.7636 C 0 0 0 0 0 0 3.0029 -0.9213 0.7607 C 0 0 0 0 0 0 4.2548 -1.4069 0.8660 C 0 0 0 0 0 0 4.5569 -2.8491 0.8822 C 0 0 0 0 0 0 5.7045 -3.2772 0.9739 O 0 0 0 0 0 0 3.4869 -3.6793 0.7907 O 0 0 0 0 0 0 2.1826 -3.2424 0.6798 C 0 0 0 0 0 0 1.8525 -1.8606 0.6533 C 0 0 0 0 0 0 0.4850 -1.4727 0.5262 C 0 0 0 0 0 0 -0.5071 -2.4810 0.4345 C 0 0 0 0 0 0 -0.1769 -3.8443 0.4519 C 0 0 0 0 0 0 1.1740 -4.2272 0.5890 C 0 0 0 0 0 0 1.5378 -5.7025 0.6352 C 0 0 0 0 0 0 0.3056 -6.5922 0.8287 C 0 0 0 0 0 0 -0.8943 -6.0991 -0.0021 C 0 0 0 0 0 0 -1.2082 -4.7547 0.3581 O 0 0 0 0 0 0 -0.6379 -6.1690 -1.5207 C 0 0 0 0 0 0 -2.1460 -6.9174 0.3468 C 0 0 0 0 0 0 0.1522 -0.1322 0.5025 O 0 0 0 0 0 0 -1.1782 0.2450 0.1435 C 0 0 0 0 0 0 -1.2741 1.7670 0.0084 C 0 0 0 0 0 0 -2.2912 2.2616 -0.4721 O 0 0 0 0 0 0 -0.2194 2.4705 0.4499 N 0 0 0 0 0 0 0.0012 3.8736 0.4781 C 0 0 0 0 0 0 -0.7869 4.8223 -0.2191 C 0 0 0 0 0 0 -0.4803 6.1951 -0.1380 C 0 0 0 0 0 0 0.6142 6.6323 0.6322 C 0 0 0 0 0 0 1.4053 5.6927 1.3203 C 0 0 0 0 0 0 1.1001 4.3211 1.2405 C 0 0 0 0 0 0 1.8680 3.4233 1.9035 F 0 0 0 0 0 0 2.1694 0.8760 1.6101 H 0 0 0 0 0 0 3.7338 1.1251 0.8553 H 0 0 0 0 0 0 2.3205 0.9113 -0.1641 H 0 0 0 0 0 0 5.0992 -0.7391 0.9471 H 0 0 0 0 0 0 -1.5554 -2.2424 0.3468 H 0 0 0 0 0 0 2.0400 -5.9556 -0.2988 H 0 0 0 0 0 0 2.2538 -5.8882 1.4365 H 0 0 0 0 0 0 0.5485 -7.6308 0.6018 H 0 0 0 0 0 0 0.0277 -6.5660 1.8834 H 0 0 0 0 0 0 -0.4162 -7.1882 -1.8377 H 0 0 0 0 0 0 -1.5116 -5.8321 -2.0791 H 0 0 0 0 0 0 0.1971 -5.5397 -1.8278 H 0 0 0 0 0 0 -2.3813 -6.8451 1.4091 H 0 0 0 0 0 0 -3.0169 -6.5590 -0.2029 H 0 0 0 0 0 0 -2.0128 -7.9725 0.1068 H 0 0 0 0 0 0 -1.8883 -0.0750 0.9072 H 0 0 0 0 0 0 -1.4647 -0.2029 -0.8095 H 0 0 0 0 0 0 0.5136 1.9074 0.8604 H 0 0 0 0 0 0 -1.6274 4.5238 -0.8270 H 0 0 0 0 0 0 -1.0878 6.9126 -0.6712 H 0 0 0 0 0 0 0.8480 7.6855 0.6933 H 0 0 0 0 0 0 2.2481 6.0194 1.9109 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 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 19 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 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 15 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04089219 > 12.1511 > 9.14412e-05 > 1 > ZINC04089219-1451 $$$$ ZINC04089323 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.7243 6.2865 -0.5857 C 0 0 0 0 0 0 -2.1261 4.8702 -0.1791 C 0 0 0 0 0 0 -1.0384 3.8830 -0.0423 C 0 0 0 0 0 0 0.3261 4.1971 -0.2421 C 0 0 0 0 0 0 1.3198 3.2096 -0.0882 C 0 0 0 0 0 0 0.9568 1.8877 0.2609 C 0 0 0 0 0 0 -0.4000 1.5814 0.4714 C 0 0 0 0 0 0 -1.3952 2.5667 0.3195 C 0 0 0 0 0 0 -2.7065 2.2090 0.5241 O 0 0 0 0 0 0 -3.7479 3.0745 0.3870 C 0 0 0 0 0 0 -4.9116 2.6850 0.5009 O 0 0 0 0 0 0 -3.4077 4.4929 0.0582 C 0 0 0 0 0 0 -4.6164 5.4265 -0.0150 C 0 0 0 0 0 0 -5.2733 5.5100 -1.3881 C 0 0 0 0 0 0 -5.1540 6.5386 -2.0479 O 0 0 0 0 0 0 -5.9652 4.4226 -1.7698 N 0 0 0 0 0 0 -6.6681 4.1788 -2.9794 C 0 0 0 0 0 0 -7.6361 3.1542 -2.9645 C 0 0 0 0 0 0 -8.3601 2.8411 -4.1290 C 0 0 0 0 0 0 -8.1154 3.5435 -5.3238 C 0 0 0 0 0 0 -7.1374 4.5656 -5.3641 C 0 0 0 0 0 0 -6.4155 4.8722 -4.1875 C 0 0 0 0 0 0 -6.8359 5.3161 -6.6165 C 0 0 0 0 0 0 -5.9256 6.1361 -6.7198 O 0 0 0 0 0 0 -7.7132 5.0459 -7.8341 C 0 0 0 0 0 0 1.8835 0.8820 0.4342 O 0 0 0 0 0 0 3.1905 1.0647 -0.1098 C 0 0 0 0 0 0 3.7098 2.4765 0.2303 C 0 0 0 0 0 0 2.7766 3.5706 -0.2981 C 0 0 0 0 0 0 4.0671 0.0054 0.5740 C 0 0 0 0 0 0 3.1448 0.7960 -1.6272 C 0 0 0 0 0 0 -1.1816 6.2625 -1.5311 H 0 0 0 0 0 0 -2.5643 6.9602 -0.7396 H 0 0 0 0 0 0 -1.0796 6.7325 0.1719 H 0 0 0 0 0 0 0.6298 5.1971 -0.5116 H 0 0 0 0 0 0 -0.6789 0.5754 0.7477 H 0 0 0 0 0 0 -5.3720 5.1333 0.7151 H 0 0 0 0 0 0 -4.3385 6.4293 0.3045 H 0 0 0 0 0 0 -6.0151 3.6869 -1.0765 H 0 0 0 0 0 0 -7.8359 2.6029 -2.0567 H 0 0 0 0 0 0 -9.1039 2.0578 -4.1051 H 0 0 0 0 0 0 -8.6846 3.2766 -6.2019 H 0 0 0 0 0 0 -5.6599 5.6440 -4.2315 H 0 0 0 0 0 0 -8.7613 5.2206 -7.5932 H 0 0 0 0 0 0 -7.4333 5.7111 -8.6508 H 0 0 0 0 0 0 -7.5886 4.0173 -8.1705 H 0 0 0 0 0 0 4.7228 2.6288 -0.1435 H 0 0 0 0 0 0 3.7661 2.5698 1.3158 H 0 0 0 0 0 0 2.9394 3.7168 -1.3662 H 0 0 0 0 0 0 2.9994 4.5209 0.1881 H 0 0 0 0 0 0 4.0766 0.1402 1.6561 H 0 0 0 0 0 0 3.6956 -1.0005 0.3764 H 0 0 0 0 0 0 5.0984 0.0536 0.2235 H 0 0 0 0 0 0 4.1311 0.9047 -2.0784 H 0 0 0 0 0 0 2.7971 -0.2168 -1.8326 H 0 0 0 0 0 0 2.4677 1.4744 -2.1455 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 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 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 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 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC04089323 > -10.5147 > 0.000100009 > 1 > ZINC04089323-1452 $$$$ ZINC04092462 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 1.0359 -2.8525 1.4793 C 0 0 0 0 0 0 0.1215 -1.7798 1.3071 O 0 0 0 0 0 0 0.5779 -0.6264 0.7088 C 0 0 0 0 0 0 -0.3510 0.4183 0.5457 C 0 0 0 0 0 0 0.0258 1.6334 -0.0568 C 0 0 0 0 0 0 1.3493 1.8322 -0.5089 C 0 0 0 0 0 0 2.2820 0.7845 -0.3456 C 0 0 0 0 0 0 1.9047 -0.4324 0.2547 C 0 0 0 0 0 0 1.7234 2.9983 -1.0864 N 0 0 0 0 0 0 0.8184 3.8752 -1.8297 C 0 0 0 0 0 0 0.5387 5.1759 -1.0504 C 0 0 0 0 0 0 1.7977 5.8489 -0.6746 N 0 0 0 0 0 0 2.7695 4.9636 -0.0025 C 0 0 0 0 0 0 2.9951 3.6640 -0.8030 C 0 0 0 0 0 0 2.3687 7.1807 -1.6207 S 0 0 0 0 0 0 1.1980 7.9974 -1.9725 O 0 0 0 0 0 0 3.5047 7.7714 -0.8978 O 0 0 0 0 0 0 2.9929 6.4167 -3.1171 C 0 0 0 0 0 0 4.3438 6.0259 -3.1897 C 0 0 0 0 0 0 4.8351 5.4208 -4.3646 C 0 0 0 0 0 0 3.9797 5.2207 -5.4754 C 0 0 0 0 0 0 2.6258 5.6171 -5.3879 C 0 0 0 0 0 0 2.1335 6.2250 -4.2154 C 0 0 0 0 0 0 4.4787 4.5583 -6.7275 C 0 0 0 0 0 0 3.7422 3.8448 -7.4041 O 0 0 0 0 0 0 5.7398 4.8512 -7.0678 N 0 0 0 0 0 0 6.4285 4.3429 -8.2484 C 0 0 0 0 0 0 7.1473 3.0121 -7.9418 C 0 0 0 0 0 0 8.6469 3.2658 -8.1392 C 0 0 0 0 0 0 8.8129 4.7811 -8.0530 C 0 0 0 0 0 0 7.5293 5.3245 -8.6773 C 0 0 0 0 0 0 1.4166 -3.2095 0.5214 H 0 0 0 0 0 0 1.8726 -2.5646 2.1172 H 0 0 0 0 0 0 0.5257 -3.6859 1.9620 H 0 0 0 0 0 0 -1.3656 0.2853 0.8907 H 0 0 0 0 0 0 -0.7145 2.4131 -0.1465 H 0 0 0 0 0 0 3.2959 0.8935 -0.6989 H 0 0 0 0 0 0 2.6533 -1.2030 0.3504 H 0 0 0 0 0 0 1.2727 4.1002 -2.7938 H 0 0 0 0 0 0 -0.1172 3.3674 -2.0660 H 0 0 0 0 0 0 -0.0185 4.9497 -0.1409 H 0 0 0 0 0 0 -0.0903 5.8478 -1.6354 H 0 0 0 0 0 0 2.3859 4.7197 0.9888 H 0 0 0 0 0 0 3.7128 5.4871 0.1566 H 0 0 0 0 0 0 3.6633 3.0182 -0.2336 H 0 0 0 0 0 0 3.5034 3.8712 -1.7441 H 0 0 0 0 0 0 4.9898 6.1874 -2.3386 H 0 0 0 0 0 0 5.8673 5.1030 -4.3995 H 0 0 0 0 0 0 1.9638 5.4561 -6.2281 H 0 0 0 0 0 0 1.1018 6.5391 -4.1478 H 0 0 0 0 0 0 6.2412 5.4895 -6.4725 H 0 0 0 0 0 0 5.7130 4.2171 -9.0648 H 0 0 0 0 0 0 6.9537 2.6807 -6.9204 H 0 0 0 0 0 0 6.7983 2.2142 -8.5990 H 0 0 0 0 0 0 8.9465 2.9232 -9.1309 H 0 0 0 0 0 0 9.2608 2.7351 -7.4105 H 0 0 0 0 0 0 9.7107 5.1350 -8.5615 H 0 0 0 0 0 0 8.8781 5.0886 -7.0084 H 0 0 0 0 0 0 7.6252 5.3009 -9.7642 H 0 0 0 0 0 0 7.3276 6.3601 -8.3994 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 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 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 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04092462 > 20.1118 > 7.04901e-05 > 1 > ZINC04092462-1453 $$$$ ZINC04092656 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8295 1.0542 -1.3125 C 0 0 0 0 0 0 -0.6646 -0.4496 -1.2425 C 0 0 0 0 0 0 -1.6587 -1.2962 -1.7725 C 0 0 0 0 0 0 -1.5020 -2.6946 -1.7131 C 0 0 0 0 0 0 -0.3456 -3.2635 -1.1360 C 0 0 0 0 0 0 0.6406 -2.4094 -0.5983 C 0 0 0 0 0 0 0.4863 -1.0106 -0.6538 C 0 0 0 0 0 0 -0.1696 -4.7245 -1.0469 C 0 0 0 0 0 0 -0.2047 -5.6177 -2.0673 C 0 0 0 0 0 0 -0.1459 -7.1306 -1.9416 C 0 0 1 0 0 0 -1.0336 -7.4504 -1.3932 H 0 0 0 0 0 0 -0.2641 -7.6235 -3.3170 N 0 0 0 0 0 0 -0.3915 -6.6535 -4.2400 C 0 0 0 0 0 0 -0.5991 -6.7912 -5.4470 O 0 0 0 0 0 0 -0.3177 -5.3183 -3.5014 C 0 0 0 0 0 0 -0.3381 -4.2167 -4.0531 O 0 0 0 0 0 0 -0.3783 -9.0577 -3.6102 C 0 0 0 0 0 0 0.9868 -9.7661 -3.7354 C 0 0 1 0 0 0 1.5281 -9.7242 -2.7908 H 0 0 0 0 0 0 0.8284 -11.2383 -4.1290 C 0 0 0 0 0 0 1.7611 -9.1296 -4.7278 O 0 0 0 0 0 0 1.1073 -7.6177 -1.2239 C 0 0 0 0 0 0 2.3902 -7.2886 -1.7086 C 0 0 0 0 0 0 3.5416 -7.7462 -1.0409 C 0 0 0 0 0 0 3.4402 -8.5411 0.1256 C 0 0 0 0 0 0 2.1472 -8.8632 0.6027 C 0 0 0 0 0 0 0.9930 -8.4083 -0.0631 C 0 0 0 0 0 0 4.5519 -8.9847 0.7683 N 0 0 0 0 0 0 4.5214 -9.5276 2.1247 C 0 0 0 0 0 0 5.8847 -8.9401 0.1706 C 0 0 0 0 0 0 -0.0443 -5.1443 0.2232 O 0 0 0 0 0 0 -0.4190 1.4329 -2.2487 H 0 0 0 0 0 0 -1.8824 1.3327 -1.2608 H 0 0 0 0 0 0 -0.3115 1.5426 -0.4867 H 0 0 0 0 0 0 -2.5438 -0.8790 -2.2302 H 0 0 0 0 0 0 -2.2721 -3.3302 -2.1235 H 0 0 0 0 0 0 1.5233 -2.8312 -0.1404 H 0 0 0 0 0 0 1.2557 -0.3731 -0.2432 H 0 0 0 0 0 0 -0.9642 -9.5304 -2.8215 H 0 0 0 0 0 0 -0.9503 -9.2005 -4.5297 H 0 0 0 0 0 0 1.7944 -11.7386 -4.2015 H 0 0 0 0 0 0 0.2366 -11.7785 -3.3894 H 0 0 0 0 0 0 0.3267 -11.3402 -5.0924 H 0 0 0 0 0 0 2.6037 -9.5547 -4.7882 H 0 0 0 0 0 0 2.5033 -6.6898 -2.6015 H 0 0 0 0 0 0 4.5040 -7.4654 -1.4404 H 0 0 0 0 0 0 2.0192 -9.4763 1.4816 H 0 0 0 0 0 0 0.0222 -8.6824 0.3243 H 0 0 0 0 0 0 4.1382 -10.5487 2.1189 H 0 0 0 0 0 0 5.5112 -9.5430 2.5828 H 0 0 0 0 0 0 3.8831 -8.9229 2.7704 H 0 0 0 0 0 0 6.2819 -7.9246 0.1996 H 0 0 0 0 0 0 6.5892 -9.5913 0.6896 H 0 0 0 0 0 0 5.8556 -9.2691 -0.8691 H 0 0 0 0 0 0 0.2057 -6.0565 0.2105 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04092656 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > 38.7147 > 0.000165067 > 1 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > ZINC04092656-1454 $$$$ ZINC04092656 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3581 0.2204 0.0155 C 0 0 0 0 0 0 0.3816 -1.1106 -0.7072 C 0 0 0 0 0 0 -0.8146 -1.6731 -1.1953 C 0 0 0 0 0 0 -0.7937 -2.9111 -1.8668 C 0 0 0 0 0 0 0.4252 -3.6074 -2.0449 C 0 0 0 0 0 0 1.6229 -3.0262 -1.5726 C 0 0 0 0 0 0 1.6012 -1.7896 -0.8994 C 0 0 0 0 0 0 0.4888 -4.9060 -2.7682 C 0 0 0 0 0 0 -0.7415 -5.8286 -2.6716 C 0 0 2 0 0 0 -0.4435 -7.3223 -2.3802 C 0 0 1 0 0 0 -1.3538 -7.7526 -1.9567 H 0 0 0 0 0 0 -0.2967 -7.9700 -3.6923 N 0 0 0 0 0 0 -0.8191 -7.2377 -4.6915 C 0 0 0 0 0 0 -0.9195 -7.5619 -5.8763 O 0 0 0 0 0 0 -1.3074 -5.9279 -4.0712 C 0 0 0 0 0 0 -2.0767 -5.1091 -4.5790 O 0 0 0 0 0 0 0.0967 -9.3773 -3.8285 C 0 0 0 0 0 0 1.2791 -9.5662 -4.8030 C 0 0 1 0 0 0 1.9111 -8.6768 -4.8375 H 0 0 0 0 0 0 2.1424 -10.7778 -4.4369 C 0 0 0 0 0 0 0.7622 -9.8206 -6.0898 O 0 0 0 0 0 0 0.6425 -7.5723 -1.3288 C 0 0 0 0 0 0 1.9915 -7.7904 -1.6824 C 0 0 0 0 0 0 2.9669 -8.0040 -0.6905 C 0 0 0 0 0 0 2.6230 -8.0039 0.6816 C 0 0 0 0 0 0 1.2700 -7.7779 1.0278 C 0 0 0 0 0 0 0.2934 -7.5616 0.0368 C 0 0 0 0 0 0 3.5649 -8.2105 1.6389 N 0 0 0 0 0 0 3.2315 -8.5280 3.0255 C 0 0 0 0 0 0 4.9988 -8.1310 1.3692 C 0 0 0 0 0 0 1.4886 -5.2723 -3.3912 O 0 0 0 0 0 0 -0.4614 0.8443 -0.3421 H 0 0 0 0 0 0 0.2301 0.0647 1.0869 H 0 0 0 0 0 0 1.2886 0.7661 -0.1438 H 0 0 0 0 0 0 -1.7526 -1.1520 -1.0655 H 0 0 0 0 0 0 -1.7233 -3.2996 -2.2573 H 0 0 0 0 0 0 2.5666 -3.5340 -1.7195 H 0 0 0 0 0 0 2.5259 -1.3644 -0.5359 H 0 0 0 0 0 0 0.3719 -9.7612 -2.8460 H 0 0 0 0 0 0 -0.7623 -9.9774 -4.1352 H 0 0 0 0 0 0 2.9492 -10.9153 -5.1577 H 0 0 0 0 0 0 2.5985 -10.6537 -3.4543 H 0 0 0 0 0 0 1.5541 -11.6960 -4.4196 H 0 0 0 0 0 0 0.2032 -9.0880 -6.3421 H 0 0 0 0 0 0 2.2995 -7.7772 -2.7169 H 0 0 0 0 0 0 3.9846 -8.1713 -1.0080 H 0 0 0 0 0 0 0.9604 -7.7538 2.0613 H 0 0 0 0 0 0 -0.7283 -7.3862 0.3405 H 0 0 0 0 0 0 2.4245 -9.2605 3.0727 H 0 0 0 0 0 0 4.0792 -8.9548 3.5631 H 0 0 0 0 0 0 2.9141 -7.6299 3.5567 H 0 0 0 0 0 0 5.2284 -7.2677 0.7429 H 0 0 0 0 0 0 5.5830 -8.0236 2.2840 H 0 0 0 0 0 0 5.3409 -9.0302 0.8554 H 0 0 0 0 0 0 -1.4717 -5.4395 -1.9649 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 31 2 0 0 0 9 55 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04092656 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > 16.1108 > 8.94538e-05 > 1 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > ZINC04092656-1455 $$$$ ZINC04093236 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.6974 -0.8789 -3.5372 C 0 0 0 0 0 0 -1.4309 0.3964 -2.9745 O 0 0 0 0 0 0 -0.1188 0.7539 -2.7427 C 0 0 0 0 0 0 0.9844 -0.0874 -3.0228 C 0 0 0 0 0 0 2.2975 0.3431 -2.7591 C 0 0 0 0 0 0 2.5494 1.6194 -2.2113 C 0 0 0 0 0 0 1.4418 2.4530 -1.9357 C 0 0 0 0 0 0 0.1126 2.0359 -2.1962 C 0 0 0 0 0 0 -0.9961 2.8172 -1.9421 O 0 0 0 0 0 0 -0.7989 4.1358 -1.4543 C 0 0 0 0 0 0 3.9302 2.0662 -1.9217 C 0 0 0 0 0 0 4.9550 1.1721 -1.5394 C 0 0 0 0 0 0 6.2356 1.6988 -1.2893 C 0 0 0 0 0 0 6.4038 3.0894 -1.4420 C 0 0 0 0 0 0 5.3886 3.9005 -1.8016 N 0 0 0 0 0 0 4.1726 3.3966 -2.0401 N 0 0 0 0 0 0 7.5668 3.7133 -1.2229 N 0 0 0 0 0 0 8.7705 3.3361 -0.7645 C 0 0 0 0 0 0 9.3324 4.0066 0.3425 C 0 0 0 0 0 0 10.6006 3.6298 0.8278 C 0 0 0 0 0 0 11.3098 2.5903 0.1957 C 0 0 0 0 0 0 10.7569 1.9183 -0.9112 C 0 0 0 0 0 0 9.4884 2.2956 -1.3945 C 0 0 0 0 0 0 12.9270 2.1148 0.8081 S 0 0 0 0 0 0 13.0334 2.5260 2.2154 O 0 0 0 0 0 0 13.1931 0.7288 0.3967 O 0 0 0 0 0 0 13.9959 3.1250 -0.0954 N 0 0 0 0 0 0 14.2692 2.8622 -1.5103 C 0 0 0 0 0 0 14.3537 4.2459 -2.1593 C 0 0 0 0 0 0 14.8014 5.1546 -1.0171 C 0 0 0 0 0 0 14.1176 4.5512 0.2109 C 0 0 0 0 0 0 -2.7738 -0.9985 -3.6595 H 0 0 0 0 0 0 -1.2407 -0.9836 -4.5222 H 0 0 0 0 0 0 -1.3488 -1.6824 -2.8872 H 0 0 0 0 0 0 0.8498 -1.0711 -3.4445 H 0 0 0 0 0 0 3.1180 -0.3180 -2.9949 H 0 0 0 0 0 0 1.6399 3.4259 -1.5133 H 0 0 0 0 0 0 -0.3161 4.1309 -0.4763 H 0 0 0 0 0 0 -0.2075 4.7345 -2.1484 H 0 0 0 0 0 0 -1.7665 4.6244 -1.3406 H 0 0 0 0 0 0 4.7658 0.1164 -1.4259 H 0 0 0 0 0 0 7.0461 1.0574 -0.9813 H 0 0 0 0 0 0 7.4002 4.7088 -1.2138 H 0 0 0 0 0 0 8.7933 4.8036 0.8347 H 0 0 0 0 0 0 11.0342 4.1287 1.6823 H 0 0 0 0 0 0 11.3102 1.1188 -1.3818 H 0 0 0 0 0 0 9.0749 1.7864 -2.2532 H 0 0 0 0 0 0 15.2147 2.3237 -1.5890 H 0 0 0 0 0 0 13.4926 2.2425 -1.9597 H 0 0 0 0 0 0 13.3661 4.5505 -2.5087 H 0 0 0 0 0 0 15.0332 4.2704 -3.0119 H 0 0 0 0 0 0 14.5385 6.2008 -1.1768 H 0 0 0 0 0 0 15.8846 5.0950 -0.9005 H 0 0 0 0 0 0 13.1250 4.9804 0.3493 H 0 0 0 0 0 0 14.6842 4.7009 1.1313 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 11 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04093236 > 9.63957 > 6.19842e-05 > 1 > ZINC04093236-1456 $$$$ ZINC04093290 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 8.5023 -13.5340 -2.8504 C 0 0 0 0 0 0 7.9393 -12.1797 -2.4720 C 0 0 0 0 0 0 8.4710 -11.4716 -1.3771 C 0 0 0 0 0 0 7.9444 -10.2147 -1.0256 C 0 0 0 0 0 0 6.8797 -9.6529 -1.7642 C 0 0 0 0 0 0 6.3431 -10.3649 -2.8634 C 0 0 0 0 0 0 6.8757 -11.6245 -3.2105 C 0 0 0 0 0 0 5.1964 -9.7934 -3.6811 C 0 0 0 0 0 0 6.3670 -8.4524 -1.4392 N 0 0 0 0 0 0 6.7595 -7.5580 -0.3620 C 0 0 0 0 0 0 5.9425 -6.3066 -0.3286 C 0 0 0 0 0 0 4.9459 -5.9686 -1.1566 N 0 0 0 0 0 0 4.5084 -4.7363 -0.7277 N 0 0 0 0 0 0 5.2742 -4.4291 0.3230 C 0 0 0 0 0 0 6.1958 -5.3763 0.6247 O 0 0 0 0 0 0 5.2297 -2.9927 1.3250 S 0 0 0 0 0 0 3.8623 -2.1489 0.4663 C 0 0 0 0 0 0 3.5017 -0.7885 1.0708 C 0 0 0 0 0 0 4.1207 -0.3589 2.0449 O 0 0 0 0 0 0 2.3860 -0.0335 0.4282 C 0 0 0 0 0 0 1.6846 -0.5320 -0.6974 C 0 0 0 0 0 0 0.6337 0.2111 -1.2700 C 0 0 0 0 0 0 0.2657 1.4568 -0.7306 C 0 0 0 0 0 0 0.9763 1.9760 0.3817 C 0 0 0 0 0 0 2.0179 1.2250 0.9577 C 0 0 0 0 0 0 0.6632 3.2026 0.9209 O 0 0 0 0 0 0 -0.1356 4.0278 0.0804 C 0 0 0 0 0 0 -1.2954 3.2014 -0.4966 C 0 0 0 0 0 0 -0.7755 2.1504 -1.3036 O 0 0 0 0 0 0 7.9371 -14.3265 -2.3593 H 0 0 0 0 0 0 8.4479 -13.6897 -3.9282 H 0 0 0 0 0 0 9.5473 -13.6208 -2.5514 H 0 0 0 0 0 0 9.2843 -11.8878 -0.8008 H 0 0 0 0 0 0 8.3721 -9.6948 -0.1824 H 0 0 0 0 0 0 6.4662 -12.1698 -4.0482 H 0 0 0 0 0 0 5.4863 -8.8415 -4.1268 H 0 0 0 0 0 0 4.9053 -10.4668 -4.4872 H 0 0 0 0 0 0 4.3239 -9.6304 -3.0479 H 0 0 0 0 0 0 5.6037 -8.0920 -1.9994 H 0 0 0 0 0 0 7.8091 -7.2850 -0.4759 H 0 0 0 0 0 0 6.6529 -8.0684 0.5958 H 0 0 0 0 0 0 2.9821 -2.7911 0.4938 H 0 0 0 0 0 0 4.1389 -2.0079 -0.5785 H 0 0 0 0 0 0 1.9294 -1.4856 -1.1415 H 0 0 0 0 0 0 0.0982 -0.1778 -2.1238 H 0 0 0 0 0 0 2.5423 1.6305 1.8120 H 0 0 0 0 0 0 -0.5183 4.8633 0.6667 H 0 0 0 0 0 0 0.4777 4.4470 -0.7186 H 0 0 0 0 0 0 -1.9104 2.7854 0.3027 H 0 0 0 0 0 0 -1.9424 3.8297 -1.1088 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 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 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 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 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 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04093290 > -3.58282 > 7.94234e-05 > 1 > ZINC04093290-1457 $$$$ ZINC04093558 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 -6.1162 -6.1804 -3.5785 C 0 0 0 0 0 0 -6.4267 -6.6292 -4.8760 C 0 0 0 0 0 0 -5.4028 -6.9207 -5.8036 C 0 0 0 0 0 0 -4.0593 -6.7510 -5.4013 C 0 0 0 0 0 0 -3.7451 -6.3045 -4.1034 C 0 0 0 0 0 0 -4.7749 -6.0203 -3.1762 C 0 0 0 0 0 0 -4.5502 -5.5523 -1.8540 N 0 0 0 0 0 0 -3.4141 -5.4854 -1.1359 C 0 0 0 0 0 0 -2.3128 -5.8732 -1.5206 O 0 0 0 0 0 0 -3.5566 -4.8890 0.2674 C 0 0 0 0 0 0 -4.1126 -3.5280 0.2371 N 0 0 0 0 0 0 -5.4514 -3.3319 0.3808 C 0 0 0 0 0 0 -6.2549 -4.2621 0.3589 O 0 0 0 0 0 0 -5.8310 -1.9281 0.4934 C 0 0 0 0 0 0 -4.9168 -0.9337 0.4209 C 0 0 0 0 0 0 -3.5080 -1.2643 0.2257 C 0 0 0 0 0 0 -3.1700 -2.5140 0.1523 N 0 0 0 0 0 0 -2.4286 -0.2406 0.1123 C 0 0 0 0 0 0 -2.7314 1.1355 0.2455 C 0 0 0 0 0 0 -1.7030 2.0923 0.1390 C 0 0 0 0 0 0 -0.3752 1.6906 -0.0979 C 0 0 0 0 0 0 -0.0726 0.3130 -0.2557 C 0 0 0 0 0 0 -1.0948 -0.6474 -0.1386 C 0 0 0 0 0 0 1.2105 -0.1114 -0.5146 O 0 0 0 0 0 0 2.0902 0.9127 -0.9649 C 0 0 0 0 0 0 1.9328 2.1522 -0.0706 C 0 0 0 0 0 0 0.6047 2.6528 -0.1807 O 0 0 0 0 0 0 -5.7118 -7.3528 -7.0487 N 0 0 0 0 0 0 -4.8825 -7.1281 -8.2338 C 0 0 0 0 0 0 -4.3412 -8.4608 -8.7846 C 0 0 0 0 0 0 -5.4305 -9.3320 -9.0772 O 0 0 0 0 0 0 -6.2048 -9.6166 -7.9149 C 0 0 0 0 0 0 -6.7816 -8.3131 -7.3255 C 0 0 0 0 0 0 -6.9231 -5.9600 -2.8947 H 0 0 0 0 0 0 -7.4641 -6.7278 -5.1569 H 0 0 0 0 0 0 -3.2468 -6.9775 -6.0738 H 0 0 0 0 0 0 -2.7034 -6.1870 -3.8485 H 0 0 0 0 0 0 -5.3716 -5.2396 -1.3503 H 0 0 0 0 0 0 -2.5726 -4.8712 0.7387 H 0 0 0 0 0 0 -4.1579 -5.5616 0.8817 H 0 0 0 0 0 0 -6.8741 -1.6885 0.6352 H 0 0 0 0 0 0 -5.2500 0.0868 0.5047 H 0 0 0 0 0 0 -3.7314 1.4900 0.4350 H 0 0 0 0 0 0 -1.9293 3.1429 0.2479 H 0 0 0 0 0 0 -0.8331 -1.6892 -0.2560 H 0 0 0 0 0 0 3.1144 0.5417 -0.9243 H 0 0 0 0 0 0 1.8749 1.1554 -2.0065 H 0 0 0 0 0 0 2.1527 1.9101 0.9702 H 0 0 0 0 0 0 2.6306 2.9322 -0.3755 H 0 0 0 0 0 0 -5.4948 -6.6452 -8.9966 H 0 0 0 0 0 0 -4.0646 -6.4370 -8.0307 H 0 0 0 0 0 0 -3.6628 -8.9303 -8.0703 H 0 0 0 0 0 0 -3.7722 -8.2866 -9.6979 H 0 0 0 0 0 0 -5.5907 -10.1341 -7.1759 H 0 0 0 0 0 0 -7.0134 -10.2957 -8.1858 H 0 0 0 0 0 0 -7.3464 -8.5545 -6.4252 H 0 0 0 0 0 0 -7.4865 -7.8672 -8.0284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 2 3 2 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 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 39 1 0 0 0 10 40 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 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 27 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC04093558 > 46.624 > 7.81246e-05 > 1 > ZINC04093558-1458 $$$$ ZINC04102449 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 13.7474 4.6674 -3.5198 C 0 0 0 0 0 0 12.4188 4.1683 -3.4829 O 0 0 0 0 0 0 11.6233 4.5095 -2.4105 C 0 0 0 0 0 0 12.0370 5.3527 -1.3503 C 0 0 0 0 0 0 11.1523 5.6566 -0.2989 C 0 0 0 0 0 0 9.8511 5.1221 -0.2908 C 0 0 0 0 0 0 9.4240 4.2704 -1.3302 C 0 0 0 0 0 0 10.3171 3.9786 -2.3900 C 0 0 0 0 0 0 8.0895 3.7841 -1.2624 N 0 0 0 0 0 0 7.5234 2.7353 -1.8865 C 0 0 0 0 0 0 8.1132 1.9858 -2.6609 O 0 0 0 0 0 0 6.0434 2.4775 -1.5969 C 0 0 0 0 0 0 5.4166 3.2424 -0.0618 S 0 0 0 0 0 0 3.6956 2.8170 0.0020 C 0 0 0 0 0 0 2.8713 3.2611 0.9784 C 0 0 0 0 0 0 1.4064 2.8602 0.9979 C 0 0 2 0 0 0 1.1326 2.7073 2.0427 H 0 0 0 0 0 0 1.2236 1.5032 0.2606 C 0 0 2 0 0 0 2.1153 1.4177 -0.9959 C 0 0 0 0 0 0 3.2483 2.0042 -1.0500 N 0 0 0 0 0 0 1.6330 0.5919 -2.1779 C 0 0 0 0 0 0 0.5517 -0.4275 -1.7994 C 0 0 0 0 0 0 -0.6528 0.2539 -1.1414 C 0 0 0 0 0 0 -0.2479 1.0694 0.0860 C 0 0 0 0 0 0 -1.0835 1.3161 0.9540 O 0 0 0 0 0 0 0.5547 3.9721 0.4595 C 0 0 0 0 0 0 -0.4961 4.6826 0.9695 C 0 0 0 0 0 0 -0.8821 5.6087 -0.0385 C 0 0 0 0 0 0 -0.0392 5.3937 -1.0912 C 0 0 0 0 0 0 0.8401 4.3965 -0.8042 O 0 0 0 0 0 0 3.3392 4.0705 2.0568 C 0 0 0 0 0 0 3.7002 4.7047 2.9560 N 0 0 0 0 0 0 14.2444 4.2994 -4.4173 H 0 0 0 0 0 0 13.7627 5.7573 -3.5581 H 0 0 0 0 0 0 14.3254 4.3264 -2.6599 H 0 0 0 0 0 0 13.0265 5.7824 -1.3222 H 0 0 0 0 0 0 11.4736 6.3032 0.5045 H 0 0 0 0 0 0 9.1879 5.3683 0.5261 H 0 0 0 0 0 0 10.0194 3.3483 -3.2143 H 0 0 0 0 0 0 7.4821 4.2489 -0.6043 H 0 0 0 0 0 0 5.8851 1.4000 -1.5447 H 0 0 0 0 0 0 5.4629 2.8452 -2.4432 H 0 0 0 0 0 0 1.6349 0.7484 0.9305 H 0 0 0 0 0 0 2.4851 0.0753 -2.6224 H 0 0 0 0 0 0 1.2546 1.2739 -2.9406 H 0 0 0 0 0 0 0.9663 -1.1820 -1.1284 H 0 0 0 0 0 0 0.2251 -0.9618 -2.6920 H 0 0 0 0 0 0 -1.3922 -0.4893 -0.8419 H 0 0 0 0 0 0 -1.1440 0.9235 -1.8478 H 0 0 0 0 0 0 -0.9371 4.5473 1.9471 H 0 0 0 0 0 0 -1.6775 6.3390 0.0013 H 0 0 0 0 0 0 0.0679 5.8374 -2.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC04102449 > 16_S_26_15_18_17 > 17.5146 > 7.23241e-05 > 1 > 16_S_26_15_18_17 > 18_R_24_19_16_43 > 16_S_26_15_18_17 > 18_R_24_19_16_43 > ZINC04102449-1459 $$$$ ZINC04102449 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 13.9302 4.5842 -3.2637 C 0 0 0 0 0 0 12.6051 4.0752 -3.2831 O 0 0 0 0 0 0 11.7530 4.4347 -2.2613 C 0 0 0 0 0 0 12.1064 5.3044 -1.2006 C 0 0 0 0 0 0 11.1667 5.6252 -0.2034 C 0 0 0 0 0 0 9.8701 5.0815 -0.2503 C 0 0 0 0 0 0 9.5018 4.2043 -1.2910 C 0 0 0 0 0 0 10.4507 3.8951 -2.2962 C 0 0 0 0 0 0 8.1684 3.7100 -1.2778 N 0 0 0 0 0 0 7.6279 2.6649 -1.9308 C 0 0 0 0 0 0 8.2485 1.9212 -2.6862 O 0 0 0 0 0 0 6.1394 2.3944 -1.6975 C 0 0 0 0 0 0 5.3563 3.4146 -0.3998 S 0 0 0 0 0 0 3.6605 2.8926 -0.3482 C 0 0 0 0 0 0 2.7626 3.4326 0.5035 C 0 0 0 0 0 0 1.3209 2.9455 0.5409 C 0 0 2 0 0 0 1.2999 2.2609 1.3902 H 0 0 0 0 0 0 0.9196 2.1681 -0.7474 C 0 0 1 0 0 0 2.1227 1.5531 -1.4873 C 0 0 0 0 0 0 3.3310 1.8956 -1.2712 N 0 0 0 0 0 0 1.8048 0.5432 -2.5841 C 0 0 0 0 0 0 0.7498 -0.4916 -2.1595 C 0 0 0 0 0 0 -0.5287 0.1714 -1.6289 C 0 0 0 0 0 0 -0.1848 1.1227 -0.4871 C 0 0 0 0 0 0 -0.7899 1.0503 0.5814 O 0 0 0 0 0 0 0.3788 4.0721 0.8282 C 0 0 0 0 0 0 -0.5740 4.2839 1.7849 C 0 0 0 0 0 0 -1.1352 5.5624 1.5143 C 0 0 0 0 0 0 -0.4872 6.0329 0.4080 C 0 0 0 0 0 0 0.4340 5.1312 -0.0279 O 0 0 0 0 0 0 3.1372 4.4749 1.4094 C 0 0 0 0 0 0 3.4649 5.2974 2.1570 N 0 0 0 0 0 0 14.4751 4.2002 -4.1260 H 0 0 0 0 0 0 13.9398 5.6731 -3.3262 H 0 0 0 0 0 0 14.4659 4.2674 -2.3678 H 0 0 0 0 0 0 13.0905 5.7417 -1.1313 H 0 0 0 0 0 0 11.4420 6.2919 0.6006 H 0 0 0 0 0 0 9.1642 5.3415 0.5255 H 0 0 0 0 0 0 10.2014 3.2445 -3.1206 H 0 0 0 0 0 0 7.5307 4.1761 -0.6498 H 0 0 0 0 0 0 6.0211 1.3418 -1.4390 H 0 0 0 0 0 0 5.6152 2.5527 -2.6401 H 0 0 0 0 0 0 0.4951 2.8918 -1.4431 H 0 0 0 0 0 0 2.7206 0.0306 -2.8839 H 0 0 0 0 0 0 1.4594 1.0894 -3.4626 H 0 0 0 0 0 0 1.1670 -1.1458 -1.3914 H 0 0 0 0 0 0 0.5061 -1.1357 -3.0048 H 0 0 0 0 0 0 -1.2319 -0.5818 -1.2719 H 0 0 0 0 0 0 -1.0296 0.7337 -2.4171 H 0 0 0 0 0 0 -0.8353 3.6001 2.5804 H 0 0 0 0 0 0 -1.9148 6.0736 2.0606 H 0 0 0 0 0 0 -0.5550 6.9429 -0.1712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 26 1 0 0 0 18 24 1 0 0 0 18 43 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 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 31 32 3 0 0 0 M END > ZINC04102449 > 16_S_26_15_18_17 > 18_S_24_19_16_43 > 12.9095 > 8.6223e-05 > 1 > 16_S_26_15_18_17 > 18_S_24_19_16_43 > 16_S_26_15_18_17 > 18_S_24_19_16_43 > ZINC04102449-1460 $$$$ ZINC04102623 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1232 1.9117 2.9632 C 0 0 0 0 0 0 -1.3060 2.4131 1.5162 C 0 0 0 0 0 0 -0.1164 1.8844 0.6569 C 0 0 0 0 0 0 -0.4477 1.7061 -0.8225 C 0 0 0 0 0 0 -1.6839 0.8519 -1.1692 C 0 0 1 0 0 0 -2.5858 0.7152 0.0726 C 0 0 0 0 0 0 -3.1362 -0.3430 0.3694 O 0 0 0 0 0 0 -2.6890 1.9423 0.9823 C 0 0 0 0 0 0 -2.3532 1.2533 -2.5505 C 0 0 0 0 0 0 -3.2512 2.5331 -2.4803 C 0 0 0 0 0 0 -4.7006 2.3318 -1.9905 C 0 0 0 0 0 0 -5.4046 1.2083 -2.7524 C 0 0 0 0 0 0 -4.6210 -0.0979 -2.6109 C 0 0 0 0 0 0 -3.1847 0.0582 -3.1395 C 0 0 0 0 0 0 -1.1995 1.6058 -3.5198 C 0 0 0 0 0 0 0.0056 2.0325 -3.0721 C 0 0 0 0 0 0 0.2958 2.2151 -1.7192 N 0 0 0 0 0 0 1.3433 2.4420 -4.1666 S 0 0 0 0 0 0 2.7083 2.9920 -3.0835 C 0 0 0 0 0 0 3.9898 3.4084 -3.8098 C 0 0 0 0 0 0 5.0009 3.6166 -3.1435 O 0 0 0 0 0 0 3.9233 3.5176 -5.1494 N 0 0 0 0 0 0 4.9264 3.8770 -6.0905 C 0 0 0 0 0 0 4.6545 3.6116 -7.4503 C 0 0 0 0 0 0 5.5895 3.9498 -8.4476 C 0 0 0 0 0 0 6.8054 4.5640 -8.0946 C 0 0 0 0 0 0 7.0822 4.8420 -6.7431 C 0 0 0 0 0 0 6.1482 4.5044 -5.7443 C 0 0 0 0 0 0 -1.3917 1.4425 -4.9305 C 0 0 0 0 0 0 -1.5698 1.3210 -6.0690 N 0 0 0 0 0 0 -1.2839 3.9557 1.5289 C 0 0 0 0 0 0 -0.1609 2.2194 3.3749 H 0 0 0 0 0 0 -1.8985 2.3028 3.6236 H 0 0 0 0 0 0 -1.1707 0.8230 3.0196 H 0 0 0 0 0 0 0.2065 0.9086 1.0239 H 0 0 0 0 0 0 0.7567 2.5306 0.7650 H 0 0 0 0 0 0 -3.1473 2.7412 0.4022 H 0 0 0 0 0 0 -3.3783 1.7299 1.8000 H 0 0 0 0 0 0 -2.7636 3.3078 -1.8868 H 0 0 0 0 0 0 -3.3306 2.9591 -3.4825 H 0 0 0 0 0 0 -5.2574 3.2609 -2.1203 H 0 0 0 0 0 0 -4.7436 2.1149 -0.9260 H 0 0 0 0 0 0 -5.5009 1.4739 -3.8064 H 0 0 0 0 0 0 -6.4188 1.0772 -2.3726 H 0 0 0 0 0 0 -5.1270 -0.8844 -3.1725 H 0 0 0 0 0 0 -4.6352 -0.4325 -1.5768 H 0 0 0 0 0 0 -3.3115 0.1624 -4.2160 H 0 0 0 0 0 0 -2.6439 -0.8804 -3.0085 H 0 0 0 0 0 0 -1.2855 -0.1527 -1.3116 H 0 0 0 0 0 0 2.3693 3.8370 -2.4838 H 0 0 0 0 0 0 2.9559 2.1875 -2.3905 H 0 0 0 0 0 0 3.0295 3.2568 -5.5383 H 0 0 0 0 0 0 3.7272 3.1405 -7.7426 H 0 0 0 0 0 0 5.3734 3.7377 -9.4846 H 0 0 0 0 0 0 7.5239 4.8239 -8.8589 H 0 0 0 0 0 0 8.0124 5.3176 -6.4684 H 0 0 0 0 0 0 6.3921 4.7441 -4.7205 H 0 0 0 0 0 0 -1.3765 4.3662 0.5223 H 0 0 0 0 0 0 -2.1022 4.3623 2.1249 H 0 0 0 0 0 0 -0.3542 4.3406 1.9506 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 17 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 29 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 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 3 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04102623 > 67.0373 > 6.5862e-05 > 1 > 5_S_6_4_9_49 > 5_S_6_4_9_49 > ZINC04102623-1461 $$$$ ZINC04102623 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -1.1482 -1.1600 1.1631 C 0 0 0 0 0 0 -1.2225 0.3767 1.0981 C 0 0 0 0 0 0 -0.3370 0.8736 -0.0358 C 0 0 0 0 0 0 -0.6481 1.8929 -0.8619 C 0 0 0 0 0 0 -1.9199 2.7532 -0.7184 C 0 0 2 0 0 0 -2.8323 2.2467 0.4167 C 0 0 0 0 0 0 -3.5956 3.0011 1.0160 O 0 0 0 0 0 0 -2.6921 0.7840 0.8358 C 0 0 0 0 0 0 -2.5501 3.0464 -2.1255 C 0 0 0 0 0 0 -3.7152 4.0921 -2.0949 C 0 0 0 0 0 0 -5.1324 3.5504 -1.8212 C 0 0 0 0 0 0 -5.4723 2.3569 -2.7139 C 0 0 0 0 0 0 -4.4312 1.2539 -2.5261 C 0 0 0 0 0 0 -3.0238 1.7592 -2.8830 C 0 0 0 0 0 0 -1.3800 3.6879 -2.9445 C 0 0 2 0 0 0 -0.0778 2.8947 -2.8823 C 0 0 0 0 0 0 0.2266 2.1093 -1.9288 N 0 0 0 0 0 0 1.0547 3.1302 -4.2599 S 0 0 0 0 0 0 2.4462 2.0374 -3.8311 C 0 0 0 0 0 0 3.5962 2.1005 -4.8318 C 0 0 0 0 0 0 4.0850 1.0523 -5.2457 O 0 0 0 0 0 0 3.9997 3.3323 -5.1932 N 0 0 0 0 0 0 5.0308 3.7236 -6.0904 C 0 0 0 0 0 0 5.0136 5.0598 -6.5463 C 0 0 0 0 0 0 6.0091 5.5303 -7.4244 C 0 0 0 0 0 0 7.0375 4.6694 -7.8504 C 0 0 0 0 0 0 7.0700 3.3387 -7.3935 C 0 0 0 0 0 0 6.0753 2.8663 -6.5153 C 0 0 0 0 0 0 -1.0643 5.0769 -2.5610 C 0 0 0 0 0 0 -0.8168 6.1683 -2.2638 N 0 0 0 0 0 0 -0.7102 0.9594 2.4303 C 0 0 0 0 0 0 -0.1320 -1.5051 1.3596 H 0 0 0 0 0 0 -1.7843 -1.5553 1.9563 H 0 0 0 0 0 0 -1.4716 -1.6165 0.2265 H 0 0 0 0 0 0 -1.6765 3.7582 -3.9909 H 0 0 0 0 0 0 0.5707 0.3111 -0.2102 H 0 0 0 0 0 0 -3.3059 0.6040 1.7186 H 0 0 0 0 0 0 -3.1064 0.1694 0.0384 H 0 0 0 0 0 0 -3.4958 4.8828 -1.3749 H 0 0 0 0 0 0 -3.7607 4.5895 -3.0650 H 0 0 0 0 0 0 -5.8599 4.3465 -1.9846 H 0 0 0 0 0 0 -5.2530 3.2660 -0.7785 H 0 0 0 0 0 0 -5.5081 2.6676 -3.7591 H 0 0 0 0 0 0 -6.4660 1.9800 -2.4678 H 0 0 0 0 0 0 -4.6843 0.4020 -3.1587 H 0 0 0 0 0 0 -4.4702 0.8871 -1.5027 H 0 0 0 0 0 0 -3.0281 1.9630 -3.9546 H 0 0 0 0 0 0 -2.3130 0.9421 -2.7554 H 0 0 0 0 0 0 -1.5626 3.7075 -0.3297 H 0 0 0 0 0 0 2.8300 2.3027 -2.8456 H 0 0 0 0 0 0 2.0837 1.0107 -3.7658 H 0 0 0 0 0 0 3.4480 4.0846 -4.8122 H 0 0 0 0 0 0 4.2335 5.7378 -6.2319 H 0 0 0 0 0 0 5.9841 6.5531 -7.7714 H 0 0 0 0 0 0 7.8020 5.0291 -8.5241 H 0 0 0 0 0 0 7.8608 2.6761 -7.7141 H 0 0 0 0 0 0 6.1414 1.8432 -6.1774 H 0 0 0 0 0 0 -0.7223 2.0503 2.4285 H 0 0 0 0 0 0 -1.3229 0.6298 3.2704 H 0 0 0 0 0 0 0.3158 0.6492 2.6330 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 3 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04102623 > 46.469 > 9.92015e-05 > 1 > 5_R_6_4_9_49 > 15_S_16_29_9_35 > 5_R_6_4_9_49 > 15_S_16_29_9_35 > ZINC04102623-1462 $$$$ ZINC04102623 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.3843 2.3870 3.0919 C 0 0 0 0 0 0 -1.2307 2.6395 1.8310 C 0 0 0 0 0 0 -0.3291 2.5930 0.6034 C 0 0 0 0 0 0 -0.5995 1.9257 -0.5385 C 0 0 0 0 0 0 -1.8899 1.1084 -0.7695 C 0 0 1 0 0 0 -2.9182 1.4323 0.3409 C 0 0 0 0 0 0 -4.1293 1.5107 0.1764 O 0 0 0 0 0 0 -2.3317 1.5570 1.7443 C 0 0 0 0 0 0 -2.3220 1.1170 -2.2874 C 0 0 0 0 0 0 -2.7537 2.5360 -2.8060 C 0 0 0 0 0 0 -4.2476 2.8784 -2.7139 C 0 0 0 0 0 0 -5.1032 1.7829 -3.3510 C 0 0 0 0 0 0 -4.8847 0.4503 -2.6329 C 0 0 0 0 0 0 -3.4035 0.0251 -2.6224 C 0 0 0 0 0 0 -1.0234 0.6834 -3.0558 C 0 0 2 0 0 0 0.2175 1.4973 -2.6769 C 0 0 0 0 0 0 0.3659 2.0372 -1.5378 N 0 0 0 0 0 0 1.5382 1.6550 -3.8970 S 0 0 0 0 0 0 2.7687 2.6989 -3.0487 C 0 0 0 0 0 0 4.0016 3.0307 -3.8885 C 0 0 0 0 0 0 5.0659 3.2463 -3.3143 O 0 0 0 0 0 0 3.8312 3.0703 -5.2229 N 0 0 0 0 0 0 4.7708 3.3482 -6.2527 C 0 0 0 0 0 0 4.4120 2.9783 -7.5671 C 0 0 0 0 0 0 5.2806 3.2339 -8.6457 C 0 0 0 0 0 0 6.5157 3.8696 -8.4207 C 0 0 0 0 0 0 6.8783 4.2523 -7.1159 C 0 0 0 0 0 0 6.0108 3.9974 -6.0358 C 0 0 0 0 0 0 -1.1722 0.6247 -4.5258 C 0 0 0 0 0 0 -1.2911 0.5757 -5.6774 N 0 0 0 0 0 0 -1.8621 4.0428 1.9221 C 0 0 0 0 0 0 0.3946 3.1416 3.2103 H 0 0 0 0 0 0 -0.9979 2.4090 3.9937 H 0 0 0 0 0 0 0.1083 1.4144 3.0548 H 0 0 0 0 0 0 -0.8004 -0.3458 -2.7742 H 0 0 0 0 0 0 0.5936 3.1532 0.6802 H 0 0 0 0 0 0 -3.1320 1.7575 2.4573 H 0 0 0 0 0 0 -1.9203 0.5819 2.0053 H 0 0 0 0 0 0 -2.1834 3.3183 -2.3041 H 0 0 0 0 0 0 -2.4950 2.6407 -3.8592 H 0 0 0 0 0 0 -4.4320 3.8235 -3.2259 H 0 0 0 0 0 0 -4.5513 3.0468 -1.6827 H 0 0 0 0 0 0 -4.8551 1.6827 -4.4088 H 0 0 0 0 0 0 -6.1571 2.0598 -3.3039 H 0 0 0 0 0 0 -5.4732 -0.3226 -3.1288 H 0 0 0 0 0 0 -5.2942 0.4991 -1.6275 H 0 0 0 0 0 0 -3.2280 -0.3785 -3.6187 H 0 0 0 0 0 0 -3.2848 -0.8335 -1.9604 H 0 0 0 0 0 0 -1.6013 0.0817 -0.5441 H 0 0 0 0 0 0 2.3003 3.6353 -2.7449 H 0 0 0 0 0 0 3.0919 2.1944 -2.1373 H 0 0 0 0 0 0 2.9106 2.8015 -5.5350 H 0 0 0 0 0 0 3.4686 2.4888 -7.7619 H 0 0 0 0 0 0 4.9988 2.9418 -9.6470 H 0 0 0 0 0 0 7.1832 4.0662 -9.2476 H 0 0 0 0 0 0 7.8233 4.7451 -6.9398 H 0 0 0 0 0 0 6.3183 4.3166 -5.0514 H 0 0 0 0 0 0 -2.4618 4.2738 1.0402 H 0 0 0 0 0 0 -2.5158 4.1301 2.7909 H 0 0 0 0 0 0 -1.1008 4.8193 2.0079 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 36 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 49 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 29 1 0 0 0 15 35 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 3 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04102623 > 15_S_16_29_9_35 > 50.3715 > 0.000133496 > 1 > 5_S_6_4_9_49 > 15_S_16_29_9_35 > 5_S_6_4_9_49 > 15_S_16_29_9_35 > ZINC04102623-1463 $$$$ ZINC04102623 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.9027 2.5038 3.1215 C 0 0 0 0 0 0 -1.3665 2.3767 1.6582 C 0 0 0 0 0 0 -0.1920 1.8782 0.7918 C 0 0 0 0 0 0 -0.6288 1.5977 -0.6388 C 0 0 0 0 0 0 -1.8807 1.1638 -0.9603 C 0 0 0 0 0 0 -2.7741 0.7667 0.1758 C 0 0 0 0 0 0 -3.6428 -0.0977 0.1074 O 0 0 0 0 0 0 -2.5098 1.3412 1.5763 C 0 0 0 0 0 0 -2.2750 1.0128 -2.4598 C 0 0 0 0 0 0 -2.6770 2.4179 -3.0191 C 0 0 0 0 0 0 -4.0994 2.8586 -2.6552 C 0 0 0 0 0 0 -5.1121 1.8668 -3.2281 C 0 0 0 0 0 0 -4.8767 0.4785 -2.6319 C 0 0 0 0 0 0 -3.4166 -0.0104 -2.8065 C 0 0 0 0 0 0 -0.9694 0.5413 -3.1877 C 0 0 2 0 0 0 0.2433 1.3867 -2.7840 C 0 0 0 0 0 0 0.3443 1.8659 -1.6099 N 0 0 0 0 0 0 1.5432 1.6944 -3.9957 S 0 0 0 0 0 0 2.7223 2.7396 -3.0779 C 0 0 0 0 0 0 3.9413 3.1869 -3.8849 C 0 0 0 0 0 0 4.9624 3.5048 -3.2807 O 0 0 0 0 0 0 3.8091 3.2072 -5.2242 N 0 0 0 0 0 0 4.7481 3.5723 -6.2270 C 0 0 0 0 0 0 4.4632 3.1714 -7.5504 C 0 0 0 0 0 0 5.3350 3.5074 -8.6042 C 0 0 0 0 0 0 6.4985 4.2552 -8.3452 C 0 0 0 0 0 0 6.7862 4.6691 -7.0313 C 0 0 0 0 0 0 5.9156 4.3340 -5.9760 C 0 0 0 0 0 0 -1.0830 0.4462 -4.6572 C 0 0 0 0 0 0 -1.1749 0.3701 -5.8096 N 0 0 0 0 0 0 -1.8471 3.7667 1.1807 C 0 0 0 0 0 0 -0.0891 3.2236 3.2209 H 0 0 0 0 0 0 -1.7145 2.8364 3.7699 H 0 0 0 0 0 0 -0.5428 1.5515 3.5135 H 0 0 0 0 0 0 0.2259 0.9580 1.2036 H 0 0 0 0 0 0 0.6173 2.6109 0.7952 H 0 0 0 0 0 0 -3.4372 1.7638 1.9630 H 0 0 0 0 0 0 -2.2750 0.4897 2.2154 H 0 0 0 0 0 0 -1.9789 3.1848 -2.6801 H 0 0 0 0 0 0 -2.6064 2.4269 -4.1073 H 0 0 0 0 0 0 -4.2920 3.8532 -3.0592 H 0 0 0 0 0 0 -4.2134 2.9368 -1.5732 H 0 0 0 0 0 0 -5.0264 1.8272 -4.3152 H 0 0 0 0 0 0 -6.1282 2.1977 -3.0094 H 0 0 0 0 0 0 -5.5531 -0.2374 -3.1006 H 0 0 0 0 0 0 -5.1793 0.5047 -1.5889 H 0 0 0 0 0 0 -3.3396 -0.2868 -3.8577 H 0 0 0 0 0 0 -3.2686 -0.9492 -2.2712 H 0 0 0 0 0 0 -0.7555 -0.4778 -2.8649 H 0 0 0 0 0 0 2.2078 3.6298 -2.7154 H 0 0 0 0 0 0 3.0683 2.1934 -2.1995 H 0 0 0 0 0 0 2.9274 2.8524 -5.5618 H 0 0 0 0 0 0 3.5755 2.5963 -7.7711 H 0 0 0 0 0 0 5.1105 3.1909 -9.6125 H 0 0 0 0 0 0 7.1684 4.5135 -9.1529 H 0 0 0 0 0 0 7.6759 5.2476 -6.8291 H 0 0 0 0 0 0 6.1639 4.6797 -4.9839 H 0 0 0 0 0 0 -2.2132 3.7561 0.1539 H 0 0 0 0 0 0 -2.6593 4.1406 1.8053 H 0 0 0 0 0 0 -1.0408 4.5001 1.2256 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 8 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 29 1 0 0 0 15 49 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 29 30 3 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04102623 > 15_S_16_29_9_49 > 53.6318 > 6.70183e-05 > 1 > 15_S_16_29_9_49 > 15_S_16_29_9_49 > ZINC04102623-1464 $$$$ ZINC04102939 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6481 -1.0151 2.5196 C 0 0 0 0 0 0 3.2427 -0.6869 2.1537 C 0 0 0 0 0 0 2.4197 0.3607 2.4537 C 0 0 0 0 0 0 1.2157 0.0297 1.7720 C 0 0 0 0 0 0 1.2990 -1.1125 1.1186 N 0 0 0 0 0 0 2.5965 -1.5801 1.3577 O 0 0 0 0 0 0 0.0252 0.7831 1.7473 N 0 0 0 0 0 0 -0.2580 1.9518 2.3430 C 0 0 0 0 0 0 0.5283 2.5840 3.0454 O 0 0 0 0 0 0 -1.6620 2.5148 2.1179 C 0 0 0 0 0 0 -2.7464 1.4854 1.0672 S 0 0 0 0 0 0 -4.1986 2.4880 1.0900 C 0 0 0 0 0 0 -4.2997 3.6347 1.7538 N 0 0 0 0 0 0 -5.6006 4.0699 1.5256 C 0 0 0 0 0 0 -6.2449 3.1637 0.7190 C 0 0 0 0 0 0 -5.3305 2.1490 0.4415 N 0 0 0 0 0 0 -5.5655 0.9522 -0.3547 C 0 0 0 0 0 0 -6.1707 -0.1730 0.4899 C 0 0 0 0 0 0 -6.3124 -1.3204 -0.3289 O 0 0 0 0 0 0 -6.8987 -2.4125 0.3589 C 0 0 0 0 0 0 -7.6135 3.1496 0.2209 C 0 0 0 0 0 0 -7.8888 3.3595 -1.1464 C 0 0 0 0 0 0 -9.2144 3.3432 -1.6219 C 0 0 0 0 0 0 -10.2933 3.1209 -0.7312 C 0 0 0 0 0 0 -10.0122 2.9212 0.6341 C 0 0 0 0 0 0 -8.6871 2.9373 1.1090 C 0 0 0 0 0 0 -11.6183 3.0871 -1.1074 O 0 0 0 0 0 0 -11.9289 3.2800 -2.4793 C 0 0 0 0 0 0 5.2670 -1.1017 1.6267 H 0 0 0 0 0 0 5.0766 -0.2419 3.1568 H 0 0 0 0 0 0 4.6938 -1.9624 3.0566 H 0 0 0 0 0 0 2.6418 1.2248 3.0621 H 0 0 0 0 0 0 -0.7238 0.3833 1.2023 H 0 0 0 0 0 0 -2.1326 2.6519 3.0921 H 0 0 0 0 0 0 -1.5639 3.5043 1.6699 H 0 0 0 0 0 0 -5.9733 4.9878 1.9567 H 0 0 0 0 0 0 -6.2283 1.1937 -1.1844 H 0 0 0 0 0 0 -4.6289 0.6257 -0.8060 H 0 0 0 0 0 0 -5.5239 -0.3999 1.3391 H 0 0 0 0 0 0 -7.1418 0.1332 0.8834 H 0 0 0 0 0 0 -7.9006 -2.1650 0.7126 H 0 0 0 0 0 0 -6.9821 -3.2667 -0.3132 H 0 0 0 0 0 0 -6.2906 -2.7151 1.2125 H 0 0 0 0 0 0 -7.0805 3.5346 -1.8421 H 0 0 0 0 0 0 -9.3771 3.5054 -2.6760 H 0 0 0 0 0 0 -10.8267 2.7537 1.3235 H 0 0 0 0 0 0 -8.5015 2.7802 2.1620 H 0 0 0 0 0 0 -11.6056 4.2622 -2.8267 H 0 0 0 0 0 0 -11.4759 2.5079 -3.1028 H 0 0 0 0 0 0 -13.0087 3.2216 -2.6153 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 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 14 15 2 0 0 0 14 36 1 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 17 37 1 0 0 0 17 38 1 0 0 0 18 19 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04102939 > -26.8519 > 0.000150312 > 1 > ZINC04102939-1465 $$$$ ZINC04102939 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2733 -2.1891 4.0035 C 0 0 0 0 0 0 -1.6283 -1.3575 2.9496 C 0 0 0 0 0 0 -1.6294 -0.0170 2.6809 C 0 0 0 0 0 0 -0.7944 0.0772 1.5326 C 0 0 0 0 0 0 -0.3337 -1.0887 1.1372 N 0 0 0 0 0 0 -0.8677 -2.0178 2.0367 O 0 0 0 0 0 0 -0.4480 1.2510 0.8327 N 0 0 0 0 0 0 -0.9823 2.4756 0.9375 C 0 0 0 0 0 0 -1.9235 2.7755 1.6748 O 0 0 0 0 0 0 -0.4418 3.5478 -0.0073 C 0 0 0 0 0 0 -1.6333 3.9775 -1.3176 S 0 0 0 0 0 0 -3.2082 4.1265 -0.5244 C 0 0 0 0 0 0 -4.8136 4.9240 0.7850 C 0 0 0 0 0 0 -5.2499 3.7576 0.2123 C 0 0 0 0 0 0 -4.2458 3.2729 -0.5922 N 0 0 0 0 0 0 -4.2407 2.0302 -1.3833 C 0 0 0 0 0 0 -4.1494 0.7775 -0.5028 C 0 0 0 0 0 0 -3.9377 -0.3287 -1.3564 O 0 0 0 0 0 0 -3.8240 -1.5566 -0.6533 C 0 0 0 0 0 0 -6.5423 3.0950 0.4382 C 0 0 0 0 0 0 -7.4461 2.8680 -0.6222 C 0 0 0 0 0 0 -8.6782 2.2242 -0.3950 C 0 0 0 0 0 0 -9.0328 1.7963 0.9069 C 0 0 0 0 0 0 -8.1334 2.0305 1.9637 C 0 0 0 0 0 0 -6.9029 2.6740 1.7352 C 0 0 0 0 0 0 -10.2107 1.1589 1.2233 O 0 0 0 0 0 0 -11.1406 0.9030 0.1800 C 0 0 0 0 0 0 -1.5227 -2.7390 4.5715 H 0 0 0 0 0 0 -2.8397 -1.5718 4.7003 H 0 0 0 0 0 0 -2.9552 -2.9139 3.5587 H 0 0 0 0 0 0 -2.1360 0.7618 3.2297 H 0 0 0 0 0 0 0.2712 1.1091 0.1397 H 0 0 0 0 0 0 -0.2180 4.4408 0.5771 H 0 0 0 0 0 0 0.4965 3.2306 -0.4646 H 0 0 0 0 0 0 -5.2992 5.5955 1.4816 H 0 0 0 0 0 0 -5.1446 2.0015 -1.9909 H 0 0 0 0 0 0 -3.4085 2.0502 -2.0861 H 0 0 0 0 0 0 -3.3233 0.8596 0.2022 H 0 0 0 0 0 0 -5.0646 0.6411 0.0755 H 0 0 0 0 0 0 -4.7320 -1.7765 -0.0900 H 0 0 0 0 0 0 -3.6631 -2.3710 -1.3600 H 0 0 0 0 0 0 -2.9802 -1.5436 0.0371 H 0 0 0 0 0 0 -7.2079 3.1893 -1.6259 H 0 0 0 0 0 0 -9.3381 2.0700 -1.2359 H 0 0 0 0 0 0 -8.3969 1.7076 2.9612 H 0 0 0 0 0 0 -6.2350 2.8295 2.5706 H 0 0 0 0 0 0 -11.4879 1.8286 -0.2811 H 0 0 0 0 0 0 -10.7130 0.2548 -0.5860 H 0 0 0 0 0 0 -12.0122 0.3941 0.5920 H 0 0 0 0 0 0 -3.5481 5.1257 0.2980 N 0 3 0 0 0 0 -2.9384 5.8967 0.5416 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 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 15 1 0 0 0 12 50 2 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 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 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04102939 > -11.4792 > 8.80153e-05 > 1 > ZINC04102939-1466 $$$$ ZINC04106169 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.5826 9.3536 1.6842 C 0 0 0 0 0 0 4.5837 8.2820 1.2992 C 0 0 0 0 0 0 3.9996 8.2881 0.0160 C 0 0 0 0 0 0 3.0653 7.2961 -0.3400 C 0 0 0 0 0 0 2.7125 6.2874 0.5817 C 0 0 0 0 0 0 3.2865 6.2939 1.8724 C 0 0 0 0 0 0 4.2209 7.2857 2.2283 C 0 0 0 0 0 0 1.7880 5.2812 0.2091 N 0 0 0 0 0 0 1.8554 3.9068 0.4070 C 0 0 0 0 0 0 0.7319 3.3483 -0.1394 C 0 0 0 0 0 0 0.0450 4.4546 -0.6534 C 0 0 0 0 0 0 0.6611 5.6120 -0.4743 N 0 0 0 0 0 0 -1.2457 4.2318 -1.3561 C 0 0 0 0 0 0 -1.3117 2.3726 -1.5130 S 0 0 2 0 0 0 -2.5979 1.9086 -0.8261 O 0 0 0 0 0 0 0.1045 2.0087 -0.3488 C 0 0 0 0 0 0 2.9289 3.3161 0.9909 N 0 0 0 0 0 0 3.0793 2.0772 1.4776 C 0 0 0 0 0 0 2.1921 1.2294 1.5382 O 0 0 0 0 0 0 4.4342 1.8102 2.0675 C 0 0 0 0 0 0 5.6042 2.3646 1.5003 C 0 0 0 0 0 0 6.8676 2.1000 2.0647 C 0 0 0 0 0 0 6.9950 1.2674 3.2034 C 0 0 0 0 0 0 5.8199 0.7027 3.7518 C 0 0 0 0 0 0 4.5564 0.9653 3.1891 C 0 0 0 0 0 0 8.3576 0.9542 3.8483 C 0 0 0 0 0 0 8.6132 -0.5651 3.7989 C 0 0 0 0 0 0 9.5362 1.6521 3.1352 C 0 0 0 0 0 0 8.3536 1.4252 5.3160 C 0 0 0 0 0 0 5.0658 10.2115 2.1152 H 0 0 0 0 0 0 6.2957 8.9777 2.4185 H 0 0 0 0 0 0 6.1448 9.6934 0.8139 H 0 0 0 0 0 0 4.2601 9.0548 -0.6996 H 0 0 0 0 0 0 2.6167 7.3061 -1.3232 H 0 0 0 0 0 0 3.0001 5.5510 2.6027 H 0 0 0 0 0 0 4.6497 7.2842 3.2204 H 0 0 0 0 0 0 -2.0840 4.5865 -0.7570 H 0 0 0 0 0 0 -1.2784 4.7083 -2.3353 H 0 0 0 0 0 0 0.7796 1.2767 -0.7914 H 0 0 0 0 0 0 -0.2903 1.5951 0.5795 H 0 0 0 0 0 0 3.7277 3.9154 1.1230 H 0 0 0 0 0 0 5.5516 2.9877 0.6192 H 0 0 0 0 0 0 7.7298 2.5472 1.5952 H 0 0 0 0 0 0 5.8771 0.0544 4.6135 H 0 0 0 0 0 0 3.6738 0.5159 3.6236 H 0 0 0 0 0 0 8.6018 -0.9316 2.7717 H 0 0 0 0 0 0 9.5825 -0.8213 4.2277 H 0 0 0 0 0 0 7.8612 -1.1273 4.3523 H 0 0 0 0 0 0 9.4335 2.7377 3.1548 H 0 0 0 0 0 0 10.4858 1.4147 3.6161 H 0 0 0 0 0 0 9.6215 1.3370 2.0946 H 0 0 0 0 0 0 7.5958 0.9149 5.9103 H 0 0 0 0 0 0 9.3142 1.2390 5.7974 H 0 0 0 0 0 0 8.1546 2.4953 5.3843 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 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 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04106169 > 14_R_15_13_16 > 13.4052 > 9.15839e-05 > 1 > 14_R_15_13_16 > 14_R_15_13_16 > ZINC04106169-1467 $$$$ ZINC04106171 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 7.9707 3.5906 7.0441 C 0 0 0 0 0 0 7.5502 2.6024 5.9385 C 0 0 0 0 0 0 7.0166 1.3271 6.6267 C 0 0 0 0 0 0 8.7877 2.2041 5.1102 C 0 0 0 0 0 0 6.5095 3.2700 5.0210 C 0 0 0 0 0 0 6.8564 4.4467 4.3169 C 0 0 0 0 0 0 5.9313 5.0862 3.4700 C 0 0 0 0 0 0 4.6361 4.5581 3.2968 C 0 0 0 0 0 0 4.2729 3.3934 4.0107 C 0 0 0 0 0 0 5.2001 2.7554 4.8579 C 0 0 0 0 0 0 3.6609 5.2540 2.3916 C 0 0 0 0 0 0 3.6994 6.4733 2.2462 O 0 0 0 0 0 0 2.8457 4.4258 1.7252 N 0 0 0 0 0 0 1.8714 4.6981 0.8205 C 0 0 0 0 0 0 1.1844 5.8593 0.5940 C 0 0 0 0 0 0 0.2535 5.4922 -0.3850 C 0 0 0 0 0 0 0.3165 4.2214 -0.7494 N 0 0 0 0 0 0 1.3414 3.7192 -0.0124 N 0 0 0 0 0 0 1.7048 2.3565 -0.1413 C 0 0 0 0 0 0 0.7065 1.3625 -0.1957 C 0 0 0 0 0 0 1.0642 0.0050 -0.3051 C 0 0 0 0 0 0 2.4172 -0.3824 -0.3714 C 0 0 0 0 0 0 3.4182 0.6200 -0.3318 C 0 0 0 0 0 0 3.0625 1.9786 -0.2207 C 0 0 0 0 0 0 2.6738 -1.7314 -0.4750 O 0 0 0 0 0 0 4.0259 -2.1511 -0.5874 C 0 0 0 0 0 0 -0.7060 6.5150 -0.8778 C 0 0 0 0 0 0 -0.4334 7.9350 0.3034 S 0 0 2 0 0 0 -0.0453 9.1522 -0.5388 O 0 0 0 0 0 0 1.1331 7.2717 1.0779 C 0 0 0 0 0 0 7.1106 3.9065 7.6358 H 0 0 0 0 0 0 8.6920 3.1419 7.7279 H 0 0 0 0 0 0 8.4332 4.4902 6.6382 H 0 0 0 0 0 0 6.7223 0.5694 5.8995 H 0 0 0 0 0 0 7.7761 0.8752 7.2657 H 0 0 0 0 0 0 6.1563 1.5415 7.2619 H 0 0 0 0 0 0 9.2731 3.0667 4.6540 H 0 0 0 0 0 0 9.5370 1.7064 5.7266 H 0 0 0 0 0 0 8.5176 1.5193 4.3055 H 0 0 0 0 0 0 7.8416 4.8758 4.4238 H 0 0 0 0 0 0 6.2193 5.9887 2.9480 H 0 0 0 0 0 0 3.2772 2.9818 3.9303 H 0 0 0 0 0 0 4.8744 1.8696 5.3807 H 0 0 0 0 0 0 3.0260 3.4476 1.8824 H 0 0 0 0 0 0 -0.3362 1.6429 -0.1515 H 0 0 0 0 0 0 0.2922 -0.7497 -0.3432 H 0 0 0 0 0 0 4.4670 0.3728 -0.3923 H 0 0 0 0 0 0 3.8395 2.7290 -0.2155 H 0 0 0 0 0 0 4.6037 -1.8755 0.2958 H 0 0 0 0 0 0 4.0590 -3.2369 -0.6766 H 0 0 0 0 0 0 4.5007 -1.7332 -1.4762 H 0 0 0 0 0 0 -0.4627 6.8225 -1.8946 H 0 0 0 0 0 0 -1.7395 6.1719 -0.8451 H 0 0 0 0 0 0 1.0870 7.3586 2.1631 H 0 0 0 0 0 0 1.9834 7.8541 0.7223 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 30 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04106171 > 28_R_29_27_30 > 14.3055 > 7.2225e-05 > 1 > 28_R_29_27_30 > 28_R_29_27_30 > ZINC04106171-1468 $$$$ ZINC04106270 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.8313 -1.8861 -0.2698 C 0 0 0 0 0 0 2.4244 -0.4289 -0.1944 C 0 0 0 0 0 0 1.0600 -0.0740 -0.2100 C 0 0 0 0 0 0 0.6814 1.2811 -0.1465 C 0 0 0 0 0 0 1.6635 2.2908 -0.0610 C 0 0 0 0 0 0 3.0300 1.9333 -0.0632 C 0 0 0 0 0 0 3.4086 0.5782 -0.1265 C 0 0 0 0 0 0 1.2745 3.6498 0.0246 N 0 0 0 0 0 0 1.7432 4.6479 0.8712 C 0 0 0 0 0 0 1.0534 5.7957 0.5893 C 0 0 0 0 0 0 0.1829 5.4001 -0.4334 C 0 0 0 0 0 0 0.2832 4.1253 -0.7738 N 0 0 0 0 0 0 -0.7607 6.4008 -0.9969 C 0 0 0 0 0 0 -0.5673 7.8479 0.1667 S 0 0 2 0 0 0 -0.1401 9.0504 -0.6779 O 0 0 0 0 0 0 0.9564 7.2152 1.0450 C 0 0 0 0 0 0 2.6776 4.4015 1.8245 N 0 0 0 0 0 0 3.4122 5.2482 2.5583 C 0 0 0 0 0 0 3.4097 6.4709 2.4400 O 0 0 0 0 0 0 4.3619 4.5760 3.5085 C 0 0 0 0 0 0 4.0154 3.3722 4.1647 C 0 0 0 0 0 0 4.9203 2.7640 5.0563 C 0 0 0 0 0 0 6.1768 3.3419 5.3233 C 0 0 0 0 0 0 6.5159 4.5565 4.6773 C 0 0 0 0 0 0 5.6129 5.1670 3.7847 C 0 0 0 0 0 0 6.9893 2.6634 6.2082 O 0 0 0 0 0 0 8.2451 3.2138 6.5932 C 0 0 0 0 0 0 8.0413 4.3203 7.6410 C 0 0 0 0 0 0 9.0700 2.0562 7.1646 C 0 0 0 0 0 0 2.9484 -2.1901 -1.3103 H 0 0 0 0 0 0 3.7771 -2.0550 0.2460 H 0 0 0 0 0 0 2.0785 -2.5256 0.1919 H 0 0 0 0 0 0 0.2975 -0.8370 -0.2753 H 0 0 0 0 0 0 -0.3653 1.5497 -0.1622 H 0 0 0 0 0 0 3.7953 2.6952 -0.0358 H 0 0 0 0 0 0 4.4571 0.3160 -0.1328 H 0 0 0 0 0 0 -0.4682 6.6905 -2.0058 H 0 0 0 0 0 0 -1.7905 6.0453 -1.0109 H 0 0 0 0 0 0 0.8412 7.3187 2.1236 H 0 0 0 0 0 0 1.8206 7.8023 0.7335 H 0 0 0 0 0 0 2.8858 3.4275 1.9758 H 0 0 0 0 0 0 3.0534 2.9073 4.0058 H 0 0 0 0 0 0 4.6481 1.8434 5.5519 H 0 0 0 0 0 0 7.4598 5.0485 4.8508 H 0 0 0 0 0 0 5.8844 6.0981 3.3062 H 0 0 0 0 0 0 8.7869 3.5976 5.7284 H 0 0 0 0 0 0 7.5207 3.9358 8.5183 H 0 0 0 0 0 0 8.9969 4.7272 7.9720 H 0 0 0 0 0 0 7.4514 5.1484 7.2498 H 0 0 0 0 0 0 9.2072 1.2732 6.4185 H 0 0 0 0 0 0 10.0584 2.3920 7.4787 H 0 0 0 0 0 0 8.5768 1.6081 8.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 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 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04106270 > 14_R_15_13_16 > 15.4969 > 8.90593e-05 > 1 > 14_R_15_13_16 > 14_R_15_13_16 > ZINC04106270-1469 $$$$ ZINC04109214 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -10.6688 4.9216 1.6018 C 0 0 0 0 0 0 -9.8293 4.2561 2.6997 C 0 0 0 0 0 0 -8.6799 3.5358 2.1485 N 0 0 0 0 0 0 -8.9616 2.1112 1.9474 C 0 0 0 0 0 0 -8.4862 1.2500 3.1304 C 0 0 0 0 0 0 -9.4739 1.2384 4.1422 O 0 0 0 0 0 0 -7.4762 4.1180 1.8806 C 0 0 0 0 0 0 -7.3025 5.5202 1.9775 C 0 0 0 0 0 0 -6.0606 6.1229 1.7020 C 0 0 0 0 0 0 -4.9516 5.3424 1.3281 C 0 0 0 0 0 0 -5.1107 3.9436 1.2212 C 0 0 0 0 0 0 -6.3547 3.3442 1.4937 C 0 0 0 0 0 0 -3.7861 5.9695 1.0708 N 0 0 0 0 0 0 -2.5595 5.3971 0.7572 C 0 0 0 0 0 0 -1.5007 5.9834 0.1419 C 0 0 0 0 0 0 -0.2131 5.2850 -0.1663 C 0 0 0 0 0 0 0.9617 6.0744 -0.2898 C 0 0 0 0 0 0 2.2263 5.4816 -0.4522 C 0 0 0 0 0 0 2.3439 4.0870 -0.5476 C 0 0 0 0 0 0 1.1873 3.2908 -0.4948 C 0 0 0 0 0 0 -0.0908 3.8711 -0.3138 C 0 0 0 0 0 0 -1.2118 3.0603 -0.3095 O 0 0 0 0 0 0 -1.1837 1.6955 -0.4183 C 0 0 0 0 0 0 -2.2095 1.0218 -0.3734 O 0 0 0 0 0 0 0.1519 1.0863 -0.5911 C 0 0 0 0 0 0 1.2616 1.8404 -0.6288 C 0 0 0 0 0 0 0.8958 7.4463 -0.2713 O 0 0 0 0 0 0 -0.2602 8.0288 -0.8802 C 0 0 0 0 0 0 -1.5434 7.4175 -0.2752 C 0 0 0 0 0 0 -2.5475 8.1314 -0.1742 O 0 0 0 0 0 0 -0.1618 9.5349 -0.5699 C 0 0 0 0 0 0 -0.2173 7.8063 -2.4071 C 0 0 0 0 0 0 -10.0863 5.6400 1.0257 H 0 0 0 0 0 0 -11.0619 4.1798 0.9064 H 0 0 0 0 0 0 -11.5175 5.4517 2.0338 H 0 0 0 0 0 0 -10.4617 3.5694 3.2653 H 0 0 0 0 0 0 -9.4994 4.9930 3.4323 H 0 0 0 0 0 0 -10.0251 1.9450 1.7668 H 0 0 0 0 0 0 -8.4756 1.7811 1.0291 H 0 0 0 0 0 0 -8.3321 0.2224 2.7991 H 0 0 0 0 0 0 -7.5347 1.6045 3.5292 H 0 0 0 0 0 0 -9.0962 0.8743 4.9280 H 0 0 0 0 0 0 -8.1176 6.1677 2.2571 H 0 0 0 0 0 0 -5.9685 7.1956 1.7853 H 0 0 0 0 0 0 -4.2957 3.3054 0.9162 H 0 0 0 0 0 0 -6.4148 2.2726 1.3970 H 0 0 0 0 0 0 -3.8474 6.9682 0.8863 H 0 0 0 0 0 0 -2.4832 4.3872 1.1207 H 0 0 0 0 0 0 3.1060 6.1050 -0.5230 H 0 0 0 0 0 0 3.3171 3.6376 -0.6824 H 0 0 0 0 0 0 0.2055 0.0122 -0.6875 H 0 0 0 0 0 0 2.2321 1.3839 -0.7557 H 0 0 0 0 0 0 0.7795 9.9498 -0.9299 H 0 0 0 0 0 0 -0.9714 10.0957 -1.0386 H 0 0 0 0 0 0 -0.2124 9.7189 0.5039 H 0 0 0 0 0 0 -0.2956 6.7519 -2.6732 H 0 0 0 0 0 0 -1.0404 8.3252 -2.9000 H 0 0 0 0 0 0 0.7131 8.1839 -2.8309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 48 1 0 0 0 15 29 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 27 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 50 1 0 0 0 20 26 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 26 2 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 31 1 0 0 0 28 32 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC04109214 > 34.1805 > 7.61451e-05 > 1 > ZINC04109214-1470 $$$$ ZINC04111231 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -4.0329 2.3140 -4.5897 C 0 0 0 0 0 0 -4.7613 2.0500 -3.4135 C 0 0 0 0 0 0 -4.0898 1.6321 -2.2481 C 0 0 0 0 0 0 -2.6900 1.4785 -2.2523 C 0 0 0 0 0 0 -1.9582 1.7216 -3.4447 C 0 0 0 0 0 0 -2.6339 2.1504 -4.6033 C 0 0 0 0 0 0 -0.5931 1.5548 -3.4925 O 0 0 0 0 0 0 -0.0566 0.7978 -2.4136 C 0 0 0 0 0 0 -0.6509 1.3016 -1.0849 C 0 0 1 0 0 0 -0.4567 2.3712 -0.9828 H 0 0 0 0 0 0 -2.0596 1.0840 -1.0946 O 0 0 0 0 0 0 -0.0798 0.5641 0.1313 C 0 0 0 0 0 0 -0.7194 1.0571 1.3505 N 0 0 2 0 0 0 -0.3668 0.2622 2.8217 S 0 0 0 0 0 0 -1.2552 0.8461 3.8350 O 0 0 0 0 0 0 -0.3747 -1.1807 2.5418 O 0 0 0 0 0 0 1.3140 0.7849 3.1485 C 0 0 0 0 0 0 2.3751 -0.1464 3.0711 C 0 0 0 0 0 0 3.7050 0.2707 3.3043 C 0 0 0 0 0 0 3.9449 1.6303 3.6120 C 0 0 0 0 0 0 2.8872 2.5333 3.6881 C 0 0 0 0 0 0 1.5572 2.1392 3.4575 C 0 0 0 0 0 0 3.3689 3.9104 4.0361 C 0 0 0 0 0 0 4.8913 3.7116 4.2102 C 0 0 0 0 0 0 5.1663 2.2994 3.8919 N 0 0 0 0 0 0 6.4164 1.7736 3.8304 C 0 0 0 0 0 0 6.6434 0.6070 3.5108 O 0 0 0 0 0 0 7.6063 2.6848 4.2035 C 0 0 0 0 0 0 8.2091 3.4466 3.0096 C 0 0 0 0 0 0 9.6015 3.1499 3.5753 C 0 0 0 0 0 0 8.9759 1.9887 4.3540 C 0 0 0 0 0 0 -4.5467 2.6377 -5.4833 H 0 0 0 0 0 0 -5.8350 2.1710 -3.4032 H 0 0 0 0 0 0 -4.6478 1.4359 -1.3444 H 0 0 0 0 0 0 -2.0755 2.3451 -5.5070 H 0 0 0 0 0 0 1.0278 0.9095 -2.4149 H 0 0 0 0 0 0 -0.2731 -0.2612 -2.5628 H 0 0 0 0 0 0 -0.2622 -0.5078 0.0359 H 0 0 0 0 0 0 0.9991 0.7059 0.2017 H 0 0 0 0 0 0 -1.7315 1.0958 1.2287 H 0 0 0 0 0 0 2.1634 -1.1789 2.8341 H 0 0 0 0 0 0 4.5037 -0.4541 3.2467 H 0 0 0 0 0 0 0.7348 2.8378 3.5124 H 0 0 0 0 0 0 3.1399 4.6059 3.2277 H 0 0 0 0 0 0 2.8948 4.2654 4.9520 H 0 0 0 0 0 0 5.1811 3.9265 5.2395 H 0 0 0 0 0 0 5.4448 4.3803 3.5497 H 0 0 0 0 0 0 7.4109 3.3304 5.0603 H 0 0 0 0 0 0 8.0302 2.9605 2.0479 H 0 0 0 0 0 0 7.9597 4.5073 2.9735 H 0 0 0 0 0 0 9.9750 3.9434 4.2250 H 0 0 0 0 0 0 10.3430 2.8531 2.8323 H 0 0 0 0 0 0 9.3257 1.9004 5.3828 H 0 0 0 0 0 0 9.0690 1.0383 3.8247 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 31 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04111231 > 9_S_11_8_12_10 > 39.2235 > 9.96134e-05 > 1 > 9_S_11_8_12_10 > 13_R_14_12_40 > 9_S_11_8_12_10 > 13_R_14_12_40 > ZINC04111231-1471 $$$$ ZINC04111424 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 1.3124 3.9544 -3.9205 C 0 0 0 0 0 0 0.1400 4.7874 -4.0374 C 0 0 0 0 0 0 -1.0345 4.3205 -3.5843 C 0 0 0 0 0 0 -1.1647 3.0391 -2.9953 N 0 0 0 0 0 0 -0.0172 2.1915 -2.8674 C 0 0 0 0 0 0 1.2374 2.7282 -3.3677 C 0 0 0 0 0 0 -0.1224 1.0137 -2.3351 N 0 0 0 0 0 0 -1.3519 0.5627 -1.8557 C 0 0 0 0 0 0 -2.4683 1.3055 -1.9535 C 0 0 0 0 0 0 -2.4028 2.6384 -2.5644 C 0 0 0 0 0 0 -3.4124 3.3395 -2.6731 O 0 0 0 0 0 0 -3.7358 0.8106 -1.4604 C 0 0 0 0 0 0 -3.8191 -0.4127 -0.8928 C 0 0 0 0 0 0 -2.6075 -1.1953 -0.7951 C 0 0 0 0 0 0 -1.4079 -0.7067 -1.2524 N 0 0 0 0 0 0 -0.1540 -1.4754 -1.0281 C 0 0 0 0 0 0 0.3397 -1.2970 0.4158 C 0 0 1 0 0 0 -0.4119 -1.6320 1.1321 H 0 0 0 0 0 0 1.6617 -1.9990 0.7174 C 0 0 0 0 0 0 2.1842 -1.1736 1.8727 C 0 0 0 0 0 0 1.7629 0.2371 1.4722 C 0 0 0 0 0 0 0.5906 0.0790 0.6729 O 0 0 0 0 0 0 -5.1131 -0.9271 -0.3938 C 0 0 0 0 0 0 -5.2436 -2.0471 0.1014 O 0 0 0 0 0 0 -6.1638 -0.0963 -0.5084 N 0 0 0 0 0 0 -7.5269 -0.3968 -0.0789 C 0 0 0 0 0 0 -8.2885 -1.1542 -1.1861 C 0 0 0 0 0 0 -9.7504 -1.4116 -0.7870 C 0 0 0 0 0 0 -10.4693 -0.1038 -0.4207 C 0 0 0 0 0 0 -9.7145 0.6513 0.6845 C 0 0 0 0 0 0 -8.2536 0.9126 0.2843 C 0 0 0 0 0 0 2.2629 4.3225 -4.2816 H 0 0 0 0 0 0 0.2065 5.7721 -4.4820 H 0 0 0 0 0 0 -1.9383 4.9129 -3.6512 H 0 0 0 0 0 0 2.1494 2.1527 -3.3070 H 0 0 0 0 0 0 -4.5963 1.4553 -1.5728 H 0 0 0 0 0 0 -3.5796 -2.7335 0.0817 H 0 0 0 0 0 0 0.6339 -1.1820 -1.7207 H 0 0 0 0 0 0 -0.3232 -2.5287 -1.2464 H 0 0 0 0 0 0 1.5449 -3.0541 0.9675 H 0 0 0 0 0 0 2.3474 -1.9215 -0.1283 H 0 0 0 0 0 0 1.6886 -1.4636 2.8006 H 0 0 0 0 0 0 3.2609 -1.2687 2.0206 H 0 0 0 0 0 0 2.5362 0.7103 0.8653 H 0 0 0 0 0 0 1.5757 0.8753 2.3367 H 0 0 0 0 0 0 -6.0251 0.8154 -0.9146 H 0 0 0 0 0 0 -7.4952 -1.0231 0.8161 H 0 0 0 0 0 0 -8.2665 -0.5826 -2.1152 H 0 0 0 0 0 0 -7.8000 -2.1067 -1.3967 H 0 0 0 0 0 0 -9.7833 -2.0966 0.0616 H 0 0 0 0 0 0 -10.2776 -1.9091 -1.6022 H 0 0 0 0 0 0 -11.4886 -0.3180 -0.0956 H 0 0 0 0 0 0 -10.5578 0.5287 -1.3054 H 0 0 0 0 0 0 -9.7447 0.0725 1.6089 H 0 0 0 0 0 0 -10.2174 1.5955 0.8983 H 0 0 0 0 0 0 -7.7391 1.4152 1.1047 H 0 0 0 0 0 0 -8.2361 1.6011 -0.5621 H 0 0 0 0 0 0 -2.6498 -2.4315 -0.2398 N 0 3 0 0 0 0 -1.8687 -3.0587 -0.1306 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 58 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 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 31 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 37 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC04111424 > 17_R_22_16_19_18 > 81.3356 > 4.76151e-05 > 1 > 17_R_22_16_19_18 > 17_R_22_16_19_18 > ZINC04111424-1472 $$$$ ZINC04115450 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.1902 8.8842 2.5746 C 0 0 0 0 0 0 1.1152 7.6054 3.3569 C 0 0 0 0 0 0 1.1839 7.4666 4.7828 C 0 0 0 0 0 0 1.3261 8.3275 5.8929 C 0 0 0 0 0 0 1.3463 7.8079 7.2054 C 0 0 0 0 0 0 1.2418 6.4194 7.4410 C 0 0 0 0 0 0 1.0991 5.5384 6.3484 C 0 0 0 0 0 0 1.0725 6.0800 5.0520 C 0 0 0 0 0 0 0.9420 5.3956 3.8666 O 0 0 0 0 0 0 0.9688 6.3272 2.8496 C 0 0 0 0 0 0 0.8435 5.8238 1.4614 C 0 0 0 0 0 0 0.8332 6.5811 0.4931 O 0 0 0 0 0 0 0.7443 4.4982 1.3436 N 0 0 0 0 0 0 0.6155 3.7859 0.0848 C 0 0 0 0 0 0 0.7667 2.2871 0.2707 C 0 0 0 0 0 0 1.8643 1.7662 1.0082 C 0 0 0 0 0 0 2.0168 0.3726 1.1911 C 0 0 0 0 0 0 1.0523 -0.4715 0.6196 C 0 0 0 0 0 0 -0.0121 0.0292 -0.1006 C 0 0 0 0 0 0 -0.1869 1.4080 -0.2976 C 0 0 0 0 0 0 -0.7858 -0.9951 -0.5401 O 0 0 0 0 0 0 -0.1697 -2.1686 -0.0742 C 0 0 0 0 0 0 0.9811 -1.8260 0.6550 O 0 0 0 0 0 0 1.5172 8.9372 8.5881 S 0 0 0 0 0 0 2.0209 8.1853 9.7461 O 0 0 0 0 0 0 2.1882 10.1548 8.1109 O 0 0 0 0 0 0 -0.1215 9.3577 8.9256 N 0 0 0 0 0 0 -0.8638 10.2590 8.0404 C 0 0 0 0 0 0 -2.2755 9.6715 7.9697 C 0 0 0 0 0 0 -2.4248 8.9304 9.2956 C 0 0 0 0 0 0 -1.0182 8.3928 9.5641 C 0 0 0 0 0 0 0.2817 9.0447 1.9932 H 0 0 0 0 0 0 1.3225 9.7494 3.2243 H 0 0 0 0 0 0 2.0264 8.8692 1.8746 H 0 0 0 0 0 0 1.4318 9.3920 5.7482 H 0 0 0 0 0 0 1.2770 6.0489 8.4569 H 0 0 0 0 0 0 1.0183 4.4723 6.4956 H 0 0 0 0 0 0 0.7509 3.9693 2.2029 H 0 0 0 0 0 0 1.3783 4.1300 -0.6165 H 0 0 0 0 0 0 -0.3528 4.0205 -0.3607 H 0 0 0 0 0 0 2.5994 2.4361 1.4310 H 0 0 0 0 0 0 2.8479 -0.0341 1.7481 H 0 0 0 0 0 0 -1.0289 1.7750 -0.8659 H 0 0 0 0 0 0 0.1080 -2.7969 -0.9214 H 0 0 0 0 0 0 -0.8611 -2.7149 0.5685 H 0 0 0 0 0 0 -0.8661 11.2571 8.4802 H 0 0 0 0 0 0 -0.3982 10.3278 7.0571 H 0 0 0 0 0 0 -2.3385 8.9640 7.1415 H 0 0 0 0 0 0 -3.0420 10.4326 7.8197 H 0 0 0 0 0 0 -3.1790 8.1435 9.2610 H 0 0 0 0 0 0 -2.7071 9.6320 10.0820 H 0 0 0 0 0 0 -0.8867 7.4142 9.1018 H 0 0 0 0 0 0 -0.7913 8.2998 10.6272 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 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 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 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 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04115450 > 4.02312 > 7.50014e-05 > 1 > ZINC04115450-1473 $$$$ ZINC04119305 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.6003 12.4041 -0.0113 C 0 0 0 0 0 0 7.9735 10.9934 0.0222 N 0 0 0 0 0 0 9.4110 10.7249 0.0435 C 0 0 0 0 0 0 7.0625 9.9848 0.0182 C 0 0 0 0 0 0 5.6830 10.2422 0.0451 C 0 0 0 0 0 0 4.8477 9.1229 0.0370 C 0 0 0 0 0 0 5.3374 7.8776 0.0049 N 0 0 0 0 0 0 6.6519 7.7427 -0.0182 C 0 0 0 0 0 0 7.5356 8.7311 -0.0129 N 0 0 0 0 0 0 7.1522 6.4439 -0.0510 N 0 0 0 0 0 0 6.2673 5.2807 -0.0585 C 0 0 0 0 0 0 8.5848 6.1678 -0.0802 C 0 0 0 0 0 0 3.5065 9.2879 0.0624 N 0 0 0 0 0 0 2.6372 8.2807 0.0573 N 0 0 0 0 0 0 1.3829 8.5504 0.0837 C 0 0 0 0 0 0 0.3932 7.5028 0.0799 C 0 0 0 0 0 0 -0.9733 7.5440 0.1036 C 0 0 0 0 0 0 -1.4099 6.1882 0.0846 C 0 0 0 0 0 0 -0.2816 5.4146 0.0507 C 0 0 0 0 0 0 0.8205 6.2099 0.0476 O 0 0 0 0 0 0 -0.0580 3.9708 0.0189 C 0 0 0 0 0 0 -1.1443 3.0684 0.0192 C 0 0 0 0 0 0 -0.9197 1.6794 -0.0115 C 0 0 0 0 0 0 0.3945 1.1756 -0.0429 C 0 0 0 0 0 0 1.5013 2.0545 -0.0440 C 0 0 0 0 0 0 1.2587 3.4482 -0.0129 C 0 0 0 0 0 0 2.8830 1.5256 -0.0770 N 0 3 0 0 0 0 3.0364 0.3076 -0.1034 O 0 0 0 0 0 0 3.8154 2.3242 -0.0767 O 0 5 0 0 0 0 7.0495 12.6698 0.8917 H 0 0 0 0 0 0 8.4645 13.0649 -0.0797 H 0 0 0 0 0 0 6.9655 12.6069 -0.8746 H 0 0 0 0 0 0 9.7065 10.2032 -0.8678 H 0 0 0 0 0 0 10.0135 11.6289 0.1263 H 0 0 0 0 0 0 9.6602 10.0821 0.8891 H 0 0 0 0 0 0 5.2859 11.2415 0.0733 H 0 0 0 0 0 0 5.6108 5.3158 -0.9289 H 0 0 0 0 0 0 6.8074 4.3348 -0.0824 H 0 0 0 0 0 0 5.6357 5.2854 0.8307 H 0 0 0 0 0 0 9.0348 6.6308 -0.9591 H 0 0 0 0 0 0 9.0631 6.5918 0.8033 H 0 0 0 0 0 0 8.8080 5.1018 -0.1075 H 0 0 0 0 0 0 3.1880 10.2424 0.0868 H 0 0 0 0 0 0 1.0183 9.5782 0.1100 H 0 0 0 0 0 0 -1.5818 8.4358 0.1312 H 0 0 0 0 0 0 -2.4238 5.8191 0.0944 H 0 0 0 0 0 0 -2.1618 3.4318 0.0431 H 0 0 0 0 0 0 -1.7571 0.9964 -0.0110 H 0 0 0 0 0 0 0.5534 0.1075 -0.0663 H 0 0 0 0 0 0 2.1054 4.1218 -0.0138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 13 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 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04119305 > -119.37 > 5.34636e-05 > 1 > ZINC04119305-1474 $$$$ ZINC04125629 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.3055 13.9658 1.5022 C 0 0 0 0 0 0 5.6275 13.0845 0.4735 C 0 0 0 0 0 0 5.3443 13.5837 -0.8120 C 0 0 0 0 0 0 4.7119 12.7613 -1.7617 C 0 0 0 0 0 0 4.3626 11.4332 -1.4391 C 0 0 0 0 0 0 4.6558 10.9187 -0.1515 C 0 0 0 0 0 0 5.2823 11.7582 0.8015 C 0 0 0 0 0 0 4.2663 9.5808 0.1319 N 0 0 0 0 0 0 4.6829 8.7373 1.0931 C 0 0 0 0 0 0 5.5109 9.0155 1.9576 O 0 0 0 0 0 0 4.0611 7.3396 1.0906 C 0 0 0 0 0 0 3.3138 6.8386 -0.4989 S 0 0 0 0 0 0 2.6340 5.2264 -0.2087 C 0 0 0 0 0 0 1.9254 4.5568 -1.1458 C 0 0 0 0 0 0 1.3681 3.1749 -0.8543 C 0 0 1 0 0 0 1.4654 2.5930 -1.7718 H 0 0 0 0 0 0 2.2272 2.4749 0.2393 C 0 0 2 0 0 0 1.6324 1.1385 0.7367 C 0 0 0 0 0 0 1.8717 0.6989 2.1804 C 0 0 0 0 0 0 1.8726 1.8909 3.1424 C 0 0 0 0 0 0 2.9131 2.9382 2.7319 C 0 0 0 0 0 0 2.6682 3.4725 1.3313 C 0 0 0 0 0 0 2.8710 4.7063 1.0716 N 0 0 0 0 0 0 1.0495 0.3824 -0.0387 O 0 0 0 0 0 0 -0.0931 3.2682 -0.5241 C 0 0 0 0 0 0 -1.2174 2.7116 -1.0675 C 0 0 0 0 0 0 -2.3140 3.1868 -0.2963 C 0 0 0 0 0 0 -1.7777 3.9977 0.6626 C 0 0 0 0 0 0 -0.4245 4.0551 0.5388 O 0 0 0 0 0 0 1.7097 5.0847 -2.4541 C 0 0 0 0 0 0 1.5469 5.4821 -3.5297 N 0 0 0 0 0 0 3.6810 10.5728 -2.4909 C 0 0 0 0 0 0 6.1440 15.0218 1.2844 H 0 0 0 0 0 0 5.9149 13.7646 2.5002 H 0 0 0 0 0 0 7.3790 13.7758 1.5094 H 0 0 0 0 0 0 5.6080 14.5981 -1.0747 H 0 0 0 0 0 0 4.4976 13.1593 -2.7428 H 0 0 0 0 0 0 5.5013 11.4040 1.7974 H 0 0 0 0 0 0 3.6320 9.1665 -0.5331 H 0 0 0 0 0 0 3.3008 7.3044 1.8709 H 0 0 0 0 0 0 4.8321 6.6179 1.3620 H 0 0 0 0 0 0 1.0954 -0.0126 2.4635 H 0 0 0 0 0 0 2.8224 0.1678 2.2276 H 0 0 0 0 0 0 0.8796 2.3443 3.1729 H 0 0 0 0 0 0 2.0807 1.5431 4.1546 H 0 0 0 0 0 0 2.8952 3.7674 3.4412 H 0 0 0 0 0 0 3.9177 2.5160 2.7756 H 0 0 0 0 0 0 3.1554 2.1837 -0.2516 H 0 0 0 0 0 0 -1.2460 2.0388 -1.9129 H 0 0 0 0 0 0 -3.3629 2.9620 -0.4261 H 0 0 0 0 0 0 -2.1936 4.5819 1.4713 H 0 0 0 0 0 0 2.6832 10.2830 -2.1607 H 0 0 0 0 0 0 3.5771 11.1068 -3.4357 H 0 0 0 0 0 0 4.2623 9.6703 -2.6829 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 22 1 0 0 0 17 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 3 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04125629 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > 8.15701 > 7.64316e-05 > 1 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > ZINC04125629-1475 $$$$ ZINC04125629 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.0162 13.9854 1.5002 C 0 0 0 0 0 0 5.3107 13.0585 0.5317 C 0 0 0 0 0 0 4.8552 13.5427 -0.7092 C 0 0 0 0 0 0 4.1983 12.6779 -1.6029 C 0 0 0 0 0 0 3.9959 11.3224 -1.2691 C 0 0 0 0 0 0 4.4629 10.8239 -0.0274 C 0 0 0 0 0 0 5.1128 11.7051 0.8708 C 0 0 0 0 0 0 4.2169 9.4559 0.2713 N 0 0 0 0 0 0 4.8066 8.6428 1.1661 C 0 0 0 0 0 0 5.6961 8.9803 1.9436 O 0 0 0 0 0 0 4.3018 7.2021 1.1987 C 0 0 0 0 0 0 3.8576 6.5462 -0.4423 S 0 0 0 0 0 0 3.1165 4.9484 -0.0625 C 0 0 0 0 0 0 2.5444 4.1552 -1.2424 C 0 0 1 0 0 0 1.5650 3.0446 -0.8086 C 0 0 1 0 0 0 1.5242 2.3275 -1.6294 H 0 0 0 0 0 0 2.1468 2.3010 0.4136 C 0 0 2 0 0 0 1.2744 1.1530 0.9525 C 0 0 0 0 0 0 1.5963 0.6675 2.3632 C 0 0 0 0 0 0 1.7028 1.8266 3.3737 C 0 0 0 0 0 0 2.3642 3.0735 2.8119 C 0 0 0 0 0 0 2.5581 3.3010 1.4991 C 0 0 0 0 0 0 3.1177 4.5302 1.1429 N 0 0 0 0 0 0 0.4461 0.5711 0.2542 O 0 0 0 0 0 0 0.1612 3.5521 -0.6247 C 0 0 0 0 0 0 -1.0364 3.2291 -1.1998 C 0 0 0 0 0 0 -2.0114 4.0734 -0.6008 C 0 0 0 0 0 0 -1.3370 4.8495 0.2976 C 0 0 0 0 0 0 -0.0122 4.5427 0.2949 O 0 0 0 0 0 0 1.9906 5.0356 -2.2873 C 0 0 0 0 0 0 1.5618 5.7259 -3.1133 N 0 0 0 0 0 0 3.2826 10.4166 -2.2604 C 0 0 0 0 0 0 5.7441 15.0255 1.3193 H 0 0 0 0 0 0 5.7509 13.7424 2.5297 H 0 0 0 0 0 0 7.0967 13.8882 1.3925 H 0 0 0 0 0 0 5.0050 14.5780 -0.9802 H 0 0 0 0 0 0 3.8509 13.0648 -2.5499 H 0 0 0 0 0 0 5.4627 11.3623 1.8327 H 0 0 0 0 0 0 3.5540 9.0006 -0.3356 H 0 0 0 0 0 0 3.4310 7.1639 1.8536 H 0 0 0 0 0 0 5.0649 6.5624 1.6435 H 0 0 0 0 0 0 0.8435 -0.0531 2.6837 H 0 0 0 0 0 0 2.5448 0.1330 2.3148 H 0 0 0 0 0 0 0.7089 2.1024 3.7282 H 0 0 0 0 0 0 2.2663 1.4964 4.2465 H 0 0 0 0 0 0 3.3997 3.6692 -1.7105 H 0 0 0 0 0 0 2.6417 3.8298 3.5340 H 0 0 0 0 0 0 3.0745 1.8259 0.0950 H 0 0 0 0 0 0 -1.1927 2.4718 -1.9547 H 0 0 0 0 0 0 -3.0727 4.1066 -0.8005 H 0 0 0 0 0 0 -1.6307 5.6287 0.9864 H 0 0 0 0 0 0 2.3502 10.0428 -1.8365 H 0 0 0 0 0 0 3.0395 10.9477 -3.1811 H 0 0 0 0 0 0 3.9124 9.5668 -2.5258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 25 1 0 0 0 17 22 1 0 0 0 17 48 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 24 2 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 47 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 25 29 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 30 31 3 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04125629 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > -4.79873 > 9.14213e-05 > 1 > 14_S_13_30_15_46 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > 14_S_13_30_15_46 > 15_R_25_14_17_16 > 17_S_18_22_15_48 > ZINC04125629-1476 $$$$ ZINC04136460 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.2700 2.6840 -2.4620 C 0 0 0 0 0 0 0.5796 1.2377 -2.0757 C 0 0 0 0 0 0 -0.4742 0.7588 -1.2585 O 0 0 0 0 0 0 -0.2845 -0.5860 -0.8524 C 0 0 0 0 0 0 -1.5436 -1.0502 -0.1115 C 0 0 0 0 0 0 -1.5338 -2.4934 0.1140 N 0 0 0 0 0 0 -1.2391 -3.1782 1.2952 C 0 0 0 0 0 0 -0.8972 -2.6761 2.6279 C 0 0 0 0 0 0 -0.8222 -1.4828 2.9056 O 0 0 0 0 0 0 -0.6620 -3.6493 3.5272 N 0 0 0 0 0 0 -0.4267 -3.3534 4.4592 H 0 0 0 0 0 0 -0.6992 -4.9903 3.3175 C 0 0 0 0 0 0 -0.4551 -5.7561 4.2477 O 0 0 0 0 0 0 -1.0083 -5.4323 2.0593 N 0 0 0 0 0 0 -1.2837 -4.5040 1.0193 C 0 0 0 0 0 0 -1.5846 -4.7221 -0.3169 N 0 0 0 0 0 0 -1.7411 -3.4865 -0.7922 C 0 0 0 0 0 0 -2.0275 -3.2338 -2.1292 N 0 0 0 0 0 0 -3.1018 -2.4117 -2.6792 C 0 0 0 0 0 0 -2.5682 -1.3482 -3.6592 C 0 0 0 0 0 0 -1.7020 -1.9136 -4.7025 N 0 0 0 0 0 0 -0.7707 -2.9543 -4.2489 C 0 0 0 0 0 0 -1.3959 -3.9371 -3.2392 C 0 0 0 0 0 0 -1.5665 -1.3186 -5.9126 C 0 0 0 0 0 0 -0.2929 -1.1822 -6.5140 C 0 0 0 0 0 0 -0.1511 -0.5593 -7.7694 C 0 0 0 0 0 0 -1.2829 -0.0665 -8.4445 C 0 0 0 0 0 0 -2.5560 -0.2004 -7.8607 C 0 0 0 0 0 0 -2.6957 -0.8218 -6.6043 C 0 0 0 0 0 0 -1.0541 -6.8676 1.7759 C 0 0 0 0 0 0 -0.6692 2.7468 -3.0121 H 0 0 0 0 0 0 0.1832 3.3143 -1.5769 H 0 0 0 0 0 0 1.0567 3.0969 -3.0934 H 0 0 0 0 0 0 1.5284 1.1860 -1.5394 H 0 0 0 0 0 0 0.6706 0.6254 -2.9747 H 0 0 0 0 0 0 -0.1079 -1.2123 -1.7276 H 0 0 0 0 0 0 0.5913 -0.6713 -0.2073 H 0 0 0 0 0 0 -1.6458 -0.5130 0.8282 H 0 0 0 0 0 0 -2.4291 -0.7814 -0.6788 H 0 0 0 0 0 0 -3.7994 -3.0639 -3.2071 H 0 0 0 0 0 0 -3.6911 -1.9546 -1.8857 H 0 0 0 0 0 0 -1.9910 -0.6006 -3.1151 H 0 0 0 0 0 0 -3.4140 -0.8096 -4.0835 H 0 0 0 0 0 0 0.0952 -2.4700 -3.7965 H 0 0 0 0 0 0 -0.4012 -3.5216 -5.1046 H 0 0 0 0 0 0 -0.6270 -4.6126 -2.8612 H 0 0 0 0 0 0 -2.1354 -4.5671 -3.7357 H 0 0 0 0 0 0 0.5939 -1.5393 -6.0133 H 0 0 0 0 0 0 0.8286 -0.4585 -8.2126 H 0 0 0 0 0 0 -1.1753 0.4101 -9.4084 H 0 0 0 0 0 0 -3.4292 0.1689 -8.3780 H 0 0 0 0 0 0 -3.6868 -0.9313 -6.1920 H 0 0 0 0 0 0 -0.0726 -7.3165 1.9327 H 0 0 0 0 0 0 -1.7636 -7.3656 2.4381 H 0 0 0 0 0 0 -1.3564 -7.0814 0.7507 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 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 17 1 0 0 0 6 7 1 0 0 0 7 15 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 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 16 17 2 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04136460 > -18.1434 > 6.25257e-05 > 1 > ZINC04136460-1477 $$$$ ZINC04136460 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.4467 2.8290 -2.1804 C 0 0 0 0 0 0 0.7644 1.3737 -1.8370 C 0 0 0 0 0 0 -0.3398 0.8297 -1.1339 O 0 0 0 0 0 0 -0.1563 -0.5245 -0.7735 C 0 0 0 0 0 0 -1.4529 -1.0014 -0.1085 C 0 0 0 0 0 0 -1.4811 -2.4641 0.0970 N 0 0 0 0 0 0 -1.2913 -3.1672 1.2633 C 0 0 0 0 0 0 -1.0191 -2.7298 2.6673 C 0 0 0 0 0 0 -0.9194 -1.5522 2.9877 O 0 0 0 0 0 0 -0.8870 -3.7438 3.5411 N 0 0 0 0 0 0 -0.7075 -3.4852 4.4993 H 0 0 0 0 0 0 -0.9611 -5.0719 3.2864 C 0 0 0 0 0 0 -0.8165 -5.8782 4.1955 O 0 0 0 0 0 0 -1.1961 -5.4657 1.9977 N 0 0 0 0 0 0 -1.3591 -4.4862 0.9825 C 0 0 0 0 0 0 -1.6651 -3.3761 -0.8877 C 0 0 0 0 0 0 -1.8638 -3.1529 -2.1893 N 0 0 0 0 0 0 -2.9593 -2.3456 -2.7271 C 0 0 0 0 0 0 -2.4411 -1.2547 -3.6814 C 0 0 0 0 0 0 -1.5729 -1.8104 -4.7231 N 0 0 0 0 0 0 -0.5100 -2.6919 -4.2357 C 0 0 0 0 0 0 -1.0244 -3.7452 -3.2314 C 0 0 0 0 0 0 -1.6138 -1.3690 -6.0040 C 0 0 0 0 0 0 -0.4206 -1.1429 -6.7296 C 0 0 0 0 0 0 -0.4638 -0.6832 -8.0604 C 0 0 0 0 0 0 -1.7019 -0.4464 -8.6853 C 0 0 0 0 0 0 -2.8959 -0.6706 -7.9758 C 0 0 0 0 0 0 -2.8515 -1.1283 -6.6444 C 0 0 0 0 0 0 -1.2788 -6.8966 1.6851 C 0 0 0 0 0 0 -0.4449 2.8979 -2.8041 H 0 0 0 0 0 0 0.2700 3.4147 -1.2780 H 0 0 0 0 0 0 1.2708 3.2919 -2.7235 H 0 0 0 0 0 0 1.6669 1.3211 -1.2258 H 0 0 0 0 0 0 0.9479 0.8082 -2.7522 H 0 0 0 0 0 0 0.0601 -1.1141 -1.6642 H 0 0 0 0 0 0 0.6886 -0.6296 -0.0912 H 0 0 0 0 0 0 -1.5925 -0.4908 0.8431 H 0 0 0 0 0 0 -2.3107 -0.7119 -0.7100 H 0 0 0 0 0 0 -3.6298 -3.0044 -3.2812 H 0 0 0 0 0 0 -3.5687 -1.9103 -1.9352 H 0 0 0 0 0 0 -1.8671 -0.5124 -3.1253 H 0 0 0 0 0 0 -3.2846 -0.7086 -4.1036 H 0 0 0 0 0 0 0.2620 -2.0751 -3.7746 H 0 0 0 0 0 0 -0.0343 -3.2094 -5.0706 H 0 0 0 0 0 0 -0.1739 -4.2735 -2.7983 H 0 0 0 0 0 0 -1.6143 -4.4890 -3.7700 H 0 0 0 0 0 0 0.5436 -1.3004 -6.2712 H 0 0 0 0 0 0 0.4547 -0.5082 -8.6015 H 0 0 0 0 0 0 -1.7357 -0.0936 -9.7066 H 0 0 0 0 0 0 -3.8483 -0.4942 -8.4544 H 0 0 0 0 0 0 -3.7834 -1.3100 -6.1317 H 0 0 0 0 0 0 -0.3426 -7.3983 1.9392 H 0 0 0 0 0 0 -2.0717 -7.3706 2.2677 H 0 0 0 0 0 0 -1.4830 -7.0963 0.6341 H 0 0 0 0 0 0 -1.5803 -4.6097 -0.3616 N 0 3 0 0 0 0 -1.6928 -5.4615 -0.8942 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 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 55 1 0 0 0 16 17 1 0 0 0 16 55 2 0 0 0 17 22 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 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04136460 > 3.6501 > 7.44225e-05 > 1 > ZINC04136460-1478 $$$$ ZINC04138123 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.4692 -5.6256 1.5954 C 0 0 0 0 0 0 8.0455 -5.4771 1.1759 C 0 0 0 0 0 0 7.0631 -4.6749 1.6969 C 0 0 0 0 0 0 5.8735 -4.9125 0.9271 C 0 0 0 0 0 0 4.5517 -4.4115 0.9568 C 0 0 0 0 0 0 3.5754 -4.8560 0.0362 C 0 0 0 0 0 0 3.9121 -5.8240 -0.9330 C 0 0 0 0 0 0 5.2204 -6.3398 -0.9870 C 0 0 0 0 0 0 6.1809 -5.8850 -0.0675 C 0 0 0 0 0 0 7.5115 -6.1982 0.1204 N 0 0 0 0 0 0 8.0399 -6.8620 -0.4252 H 0 0 0 0 0 0 2.1683 -4.2900 0.0911 C 0 0 0 0 0 0 2.1951 -2.8384 0.1000 N 0 0 0 0 0 0 1.1474 -2.0662 0.3999 C 0 0 0 0 0 0 0.0367 -2.5144 0.6742 O 0 0 0 0 0 0 1.3879 -0.5861 0.3120 C 0 0 0 0 0 0 0.3387 0.2683 -0.0972 C 0 0 0 0 0 0 0.5379 1.6619 -0.1677 C 0 0 0 0 0 0 1.7852 2.2060 0.1920 C 0 0 0 0 0 0 2.8389 1.3676 0.6035 C 0 0 0 0 0 0 2.6387 -0.0264 0.6705 C 0 0 0 0 0 0 2.0363 3.9788 0.1213 S 0 0 0 0 0 0 3.4788 4.2379 0.0007 O 0 0 0 0 0 0 1.0894 4.5442 -0.8512 O 0 0 0 0 0 0 1.5445 4.5180 1.6962 N 0 0 0 0 0 0 0.1077 4.6233 2.0203 C 0 0 0 0 0 0 -0.3624 3.4496 2.8993 C 0 0 0 0 0 0 0.5162 3.3013 4.1470 C 0 0 0 0 0 0 1.9832 3.1440 3.7300 C 0 0 0 0 0 0 2.4423 4.3220 2.8517 C 0 0 0 0 0 0 10.1457 -5.3620 0.7820 H 0 0 0 0 0 0 9.6970 -4.9758 2.4410 H 0 0 0 0 0 0 9.6823 -6.6513 1.8977 H 0 0 0 0 0 0 7.1526 -3.9905 2.5275 H 0 0 0 0 0 0 4.2909 -3.6838 1.7100 H 0 0 0 0 0 0 3.1711 -6.1720 -1.6395 H 0 0 0 0 0 0 5.4812 -7.0791 -1.7287 H 0 0 0 0 0 0 1.6731 -4.6641 0.9896 H 0 0 0 0 0 0 1.5800 -4.6324 -0.7620 H 0 0 0 0 0 0 3.0545 -2.3952 -0.1806 H 0 0 0 0 0 0 -0.6234 -0.1500 -0.3607 H 0 0 0 0 0 0 -0.2587 2.3189 -0.4864 H 0 0 0 0 0 0 3.7900 1.8039 0.8731 H 0 0 0 0 0 0 3.4489 -0.6563 1.0086 H 0 0 0 0 0 0 -0.0586 5.5661 2.5425 H 0 0 0 0 0 0 -0.4835 4.6769 1.1052 H 0 0 0 0 0 0 -0.3449 2.5220 2.3277 H 0 0 0 0 0 0 -1.4014 3.6036 3.1931 H 0 0 0 0 0 0 0.1956 2.4403 4.7342 H 0 0 0 0 0 0 0.4040 4.1783 4.7858 H 0 0 0 0 0 0 2.1124 2.2041 3.1937 H 0 0 0 0 0 0 2.6157 3.0773 4.6160 H 0 0 0 0 0 0 3.4677 4.1703 2.5124 H 0 0 0 0 0 0 2.4516 5.2405 3.4395 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04138123 > -13.6942 > 5.88489e-05 > 1 > ZINC04138123-1479 $$$$ ZINC04138685 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -6.1258 1.9584 6.7839 C 0 0 0 0 0 0 -5.7123 0.8526 5.9989 O 0 0 0 0 0 0 -5.8538 1.0896 4.6100 C 0 0 0 0 0 0 -5.3716 -0.1557 3.8599 C 0 0 0 0 0 0 -5.5481 -0.0110 2.4233 N 0 0 0 0 0 0 -6.6696 -0.1684 1.6867 C 0 0 0 0 0 0 -6.4725 0.0768 0.3877 N 0 0 0 0 0 0 -5.1486 0.4217 0.2616 N 0 0 0 0 0 0 -4.6453 0.3622 1.4948 C 0 0 0 0 0 0 -2.9724 0.7434 1.9075 S 0 0 0 0 0 0 -2.3888 1.3127 0.2837 C 0 0 0 0 0 0 -0.9627 1.7388 0.3915 C 0 0 0 0 0 0 0.1867 1.1024 0.7691 C 0 0 0 0 0 0 1.2299 2.0634 0.6560 C 0 0 0 0 0 0 0.6497 3.2225 0.2176 C 0 0 0 0 0 0 -0.6932 3.0307 0.0525 O 0 0 0 0 0 0 1.2432 4.5270 -0.0694 C 0 0 0 0 0 0 2.4471 4.7535 0.0629 O 0 0 0 0 0 0 0.3398 5.4291 -0.4860 O 0 0 0 0 0 0 0.7702 6.7399 -0.8028 C 0 0 0 0 0 0 -7.9785 -0.5480 2.2250 C 0 0 0 0 0 0 -8.3618 -1.5512 3.0798 C 0 0 0 0 0 0 -9.7268 -1.4555 3.2987 N 0 0 0 0 0 0 -10.2472 -2.0881 3.8890 H 0 0 0 0 0 0 -10.2599 -0.3954 2.5938 C 0 0 0 0 0 0 -9.1669 0.1998 1.8952 C 0 0 0 0 0 0 -9.4596 1.3269 1.0885 C 0 0 0 0 0 0 -10.7711 1.8346 0.9843 C 0 0 0 0 0 0 -11.8271 1.2250 1.6878 C 0 0 0 0 0 0 -11.5707 0.1031 2.4972 C 0 0 0 0 0 0 -5.9979 1.7258 7.8412 H 0 0 0 0 0 0 -5.5315 2.8458 6.5615 H 0 0 0 0 0 0 -7.1784 2.1910 6.6165 H 0 0 0 0 0 0 -5.2669 1.9602 4.3116 H 0 0 0 0 0 0 -6.8992 1.2962 4.3733 H 0 0 0 0 0 0 -5.9138 -1.0361 4.1991 H 0 0 0 0 0 0 -4.3224 -0.3471 4.0840 H 0 0 0 0 0 0 -3.0089 2.1423 -0.0584 H 0 0 0 0 0 0 -2.4845 0.5085 -0.4463 H 0 0 0 0 0 0 0.2624 0.0738 1.0910 H 0 0 0 0 0 0 2.2812 1.9338 0.8694 H 0 0 0 0 0 0 1.2231 7.2205 0.0654 H 0 0 0 0 0 0 1.5009 6.7238 -1.6125 H 0 0 0 0 0 0 -0.0796 7.3429 -1.1220 H 0 0 0 0 0 0 -7.7690 -2.3271 3.5437 H 0 0 0 0 0 0 -8.6599 1.7976 0.5348 H 0 0 0 0 0 0 -10.9668 2.6933 0.3567 H 0 0 0 0 0 0 -12.8313 1.6167 1.6025 H 0 0 0 0 0 0 -12.3779 -0.3683 3.0365 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 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 28 29 2 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 M END > ZINC04138685 > 5.31301 > 0.000103354 > 1 > ZINC04138685-1480 $$$$ ZINC04138698 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.9497 11.7391 -0.5040 C 0 0 0 0 0 0 -6.5069 10.4553 -1.1242 C 0 0 0 0 0 0 -5.6612 9.3706 -0.7830 O 0 0 0 0 0 0 -5.9667 8.1362 -1.2179 C 0 0 0 0 0 0 -6.9605 7.8548 -1.8910 O 0 0 0 0 0 0 -4.9443 7.0819 -0.7767 C 0 0 1 0 0 0 -3.9561 7.5155 -0.9306 H 0 0 0 0 0 0 -5.1050 6.7685 0.7149 C 0 0 0 0 0 0 -4.1285 6.7295 1.4616 O 0 0 0 0 0 0 -6.4851 6.3869 1.2453 C 0 0 0 0 0 0 -5.0618 5.5384 -1.7365 S 0 0 0 0 0 0 -3.4436 4.9646 -1.3696 C 0 0 0 0 0 0 -2.3430 5.6317 -1.7102 N 0 0 0 0 0 0 -1.2987 4.8762 -1.2331 N 0 0 0 0 0 0 -1.8508 3.8099 -0.6452 C 0 0 0 0 0 0 -3.2001 3.8178 -0.7067 N 0 0 0 0 0 0 -4.1431 2.8532 -0.1624 C 0 0 0 0 0 0 -4.2445 2.9644 1.3630 C 0 0 0 0 0 0 -5.2075 2.0297 1.8143 O 0 0 0 0 0 0 -5.3744 2.0626 3.2220 C 0 0 0 0 0 0 -1.0529 2.7659 0.0008 C 0 0 0 0 0 0 -1.0787 1.3980 -0.1046 C 0 0 0 0 0 0 -0.1277 0.8663 0.7520 N 0 0 0 0 0 0 0.0521 -0.1225 0.8485 H 0 0 0 0 0 0 0.5325 1.8710 1.4306 C 0 0 0 0 0 0 -0.0369 3.0953 0.9689 C 0 0 0 0 0 0 0.4743 4.2919 1.5283 C 0 0 0 0 0 0 1.5001 4.2698 2.4957 C 0 0 0 0 0 0 2.0418 3.0450 2.9293 C 0 0 0 0 0 0 1.5556 1.8379 2.3941 C 0 0 0 0 0 0 -5.9002 11.6611 0.5823 H 0 0 0 0 0 0 -4.9450 11.9480 -0.8724 H 0 0 0 0 0 0 -6.5801 12.5936 -0.7499 H 0 0 0 0 0 0 -6.5634 10.5542 -2.2094 H 0 0 0 0 0 0 -7.5177 10.2682 -0.7583 H 0 0 0 0 0 0 -6.3878 5.7303 2.1096 H 0 0 0 0 0 0 -7.0321 7.2794 1.5478 H 0 0 0 0 0 0 -7.0612 5.8663 0.4801 H 0 0 0 0 0 0 -5.1236 3.0047 -0.6127 H 0 0 0 0 0 0 -3.8306 1.8511 -0.4515 H 0 0 0 0 0 0 -3.2787 2.7604 1.8285 H 0 0 0 0 0 0 -4.5412 3.9729 1.6516 H 0 0 0 0 0 0 -5.7139 3.0436 3.5573 H 0 0 0 0 0 0 -6.1233 1.3287 3.5199 H 0 0 0 0 0 0 -4.4435 1.8201 3.7365 H 0 0 0 0 0 0 -1.6965 0.7659 -0.7271 H 0 0 0 0 0 0 0.0714 5.2389 1.1978 H 0 0 0 0 0 0 1.8741 5.1993 2.9026 H 0 0 0 0 0 0 2.8297 3.0341 3.6697 H 0 0 0 0 0 0 1.9686 0.8970 2.7236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04138698 > 6_R_11_4_8_7 > -7.6177 > 4.55798e-05 > 1 > 6_R_11_4_8_7 > 6_R_11_4_8_7 > ZINC04138698-1481 $$$$ ZINC04138788 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -1.4585 11.0977 5.6275 C 0 0 0 0 0 0 -2.2837 11.0563 4.3407 C 0 0 0 0 0 0 -1.6224 10.1953 3.4274 O 0 0 0 0 0 0 -2.2220 9.9315 2.2123 C 0 0 0 0 0 0 -3.4367 10.5214 1.7835 C 0 0 0 0 0 0 -3.9806 10.1975 0.5262 C 0 0 0 0 0 0 -3.3158 9.2889 -0.3167 C 0 0 0 0 0 0 -2.1075 8.6992 0.0975 C 0 0 0 0 0 0 -1.5634 9.0121 1.3657 C 0 0 0 0 0 0 -0.3526 8.4686 1.8658 N 0 0 0 0 0 0 0.3154 7.3677 1.4901 C 0 0 0 0 0 0 -0.0212 6.6220 0.5726 O 0 0 0 0 0 0 1.5309 7.0009 2.3415 C 0 0 0 0 0 0 1.0966 6.6292 4.0698 S 0 0 0 0 0 0 -0.5688 6.0308 3.9930 C 0 0 0 0 0 0 -1.0057 4.8621 3.3310 C 0 0 0 0 0 0 -2.3908 4.6862 3.2529 C 0 0 0 0 0 0 -3.2292 5.5766 3.8308 N 0 0 0 0 0 0 -2.7073 6.6251 4.4470 C 0 0 0 0 0 0 -1.4204 6.8999 4.5574 N 0 0 0 0 0 0 -3.6769 7.6157 5.0473 C 0 0 0 0 0 0 -2.8877 3.5635 2.5336 N 0 0 0 0 0 0 -2.0829 2.7799 1.7634 C 0 0 0 0 0 0 -2.5656 1.9261 1.0102 O 0 0 0 0 0 0 -0.7306 2.9411 1.8673 N 0 0 0 0 0 0 -0.1234 3.8350 2.6891 C 0 0 0 0 0 0 1.0890 3.8233 2.9049 O 0 0 0 0 0 0 0.1258 2.0297 1.0803 C 0 0 0 0 0 0 -4.3414 3.3316 2.5356 C 0 0 0 0 0 0 -1.9286 11.7370 6.3747 H 0 0 0 0 0 0 -1.3536 10.1000 6.0551 H 0 0 0 0 0 0 -0.4573 11.4845 5.4366 H 0 0 0 0 0 0 -2.3716 12.0601 3.9223 H 0 0 0 0 0 0 -3.2861 10.6873 4.5619 H 0 0 0 0 0 0 -3.9700 11.2290 2.3989 H 0 0 0 0 0 0 -4.9072 10.6512 0.2050 H 0 0 0 0 0 0 -3.7291 9.0443 -1.2846 H 0 0 0 0 0 0 -1.6137 8.0145 -0.5753 H 0 0 0 0 0 0 -0.0410 8.9027 2.7249 H 0 0 0 0 0 0 2.2612 7.8088 2.3153 H 0 0 0 0 0 0 2.0141 6.1251 1.9081 H 0 0 0 0 0 0 -4.5035 7.0967 5.5321 H 0 0 0 0 0 0 -3.1849 8.2449 5.7890 H 0 0 0 0 0 0 -4.0808 8.2559 4.2638 H 0 0 0 0 0 0 0.1831 1.0565 1.5689 H 0 0 0 0 0 0 1.1458 2.3932 0.9441 H 0 0 0 0 0 0 -0.2636 1.8765 0.0722 H 0 0 0 0 0 0 -4.6161 2.3032 2.2969 H 0 0 0 0 0 0 -4.7731 3.5412 3.5147 H 0 0 0 0 0 0 -4.8205 3.9881 1.8091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 26 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 19 20 1 0 0 0 19 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04138788 > -137.076 > 7.98666e-05 > 1 > ZINC04138788-1482 $$$$ ZINC04139018 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.6446 -4.6069 0.9921 C 0 0 0 0 0 0 4.9583 -4.3988 -0.3480 C 0 0 0 0 0 0 5.7143 -4.5366 -1.5314 C 0 0 0 0 0 0 5.1131 -4.3412 -2.7876 C 0 0 0 0 0 0 3.7505 -4.0046 -2.8660 C 0 0 0 0 0 0 2.9884 -3.8662 -1.6912 C 0 0 0 0 0 0 3.5816 -4.0676 -0.4204 C 0 0 0 0 0 0 2.8757 -3.9141 0.8053 N 0 0 0 0 0 0 1.5607 -3.7780 1.0445 C 0 0 0 0 0 0 0.6789 -3.7704 0.1888 O 0 0 0 0 0 0 1.1789 -3.5525 2.5060 C 0 0 0 0 0 0 1.8412 -1.9891 3.1568 S 0 0 0 0 0 0 1.8598 -0.9057 1.7545 C 0 0 0 0 0 0 0.7320 -0.4595 1.0309 C 0 0 0 0 0 0 1.0019 0.2643 -0.1343 C 0 0 0 0 0 0 2.2753 0.5466 -0.4867 N 0 0 0 0 0 0 3.2572 0.0992 0.2795 C 0 0 0 0 0 0 3.1151 -0.6222 1.3796 N 0 0 0 0 0 0 4.6775 0.4232 -0.1583 C 0 0 0 0 0 0 5.4136 1.2738 0.8875 C 0 0 0 0 0 0 5.4488 -0.8424 -0.5570 C 0 0 0 0 0 0 -0.0951 0.6754 -0.9420 N 0 0 0 0 0 0 -1.3629 0.2265 -0.7282 C 0 0 0 0 0 0 -2.2603 0.4521 -1.5484 O 0 0 0 0 0 0 -1.6227 -0.4524 0.4281 N 0 0 0 0 0 0 -0.7002 -0.7172 1.3882 C 0 0 0 0 0 0 -1.0035 -1.1527 2.4995 O 0 0 0 0 0 0 -3.0206 -0.8617 0.6768 C 0 0 0 0 0 0 0.1903 1.5158 -2.1165 C 0 0 0 0 0 0 5.1735 -5.4243 1.5388 H 0 0 0 0 0 0 6.6985 -4.8556 0.8652 H 0 0 0 0 0 0 5.5877 -3.7011 1.5967 H 0 0 0 0 0 0 6.7631 -4.7916 -1.4836 H 0 0 0 0 0 0 5.6969 -4.4476 -3.6906 H 0 0 0 0 0 0 3.2858 -3.8494 -3.8288 H 0 0 0 0 0 0 1.9500 -3.5945 -1.7988 H 0 0 0 0 0 0 3.4579 -3.8658 1.6266 H 0 0 0 0 0 0 1.5314 -4.3820 3.1179 H 0 0 0 0 0 0 0.0923 -3.5393 2.5911 H 0 0 0 0 0 0 4.6019 1.0357 -1.0585 H 0 0 0 0 0 0 4.8643 2.1928 1.0927 H 0 0 0 0 0 0 5.5179 0.7333 1.8288 H 0 0 0 0 0 0 6.4105 1.5482 0.5441 H 0 0 0 0 0 0 4.9221 -1.3832 -1.3439 H 0 0 0 0 0 0 6.4454 -0.6025 -0.9256 H 0 0 0 0 0 0 5.5561 -1.5173 0.2918 H 0 0 0 0 0 0 -3.6055 -0.0058 1.0151 H 0 0 0 0 0 0 -3.4938 -1.2559 -0.2244 H 0 0 0 0 0 0 -3.1222 -1.6493 1.4253 H 0 0 0 0 0 0 0.5474 0.8937 -2.9373 H 0 0 0 0 0 0 -0.6763 2.0775 -2.4684 H 0 0 0 0 0 0 0.9607 2.2549 -1.8947 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04139018 > -144.186 > 0.000123164 > 1 > ZINC04139018-1483 $$$$ ZINC04139062 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.4806 12.2360 -0.1977 C 0 0 0 0 0 0 0.0677 12.1783 0.3457 C 0 0 0 0 0 0 -0.7411 13.3317 0.3368 C 0 0 0 0 0 0 -2.0527 13.2733 0.8431 C 0 0 0 0 0 0 -2.5602 12.0670 1.3629 C 0 0 0 0 0 0 -1.7528 10.9039 1.3849 C 0 0 0 0 0 0 -0.4406 10.9714 0.8684 C 0 0 0 0 0 0 -2.1834 9.6434 1.8813 N 0 0 0 0 0 0 -3.2863 9.3045 2.5723 C 0 0 0 0 0 0 -4.1672 10.0884 2.9165 O 0 0 0 0 0 0 -3.4246 7.8323 2.9553 C 0 0 0 0 0 0 -2.0501 6.7664 2.4056 S 0 0 0 0 0 0 -2.3684 5.1535 3.0644 C 0 0 0 0 0 0 -1.4839 4.0520 2.9885 C 0 0 0 0 0 0 -1.9477 2.8535 3.5433 C 0 0 0 0 0 0 -3.1671 2.7915 4.1209 N 0 0 0 0 0 0 -3.9067 3.8875 4.1508 C 0 0 0 0 0 0 -3.5756 5.0602 3.6423 N 0 0 0 0 0 0 -5.2561 3.7806 4.7861 C 0 0 0 0 0 0 -5.6631 4.7348 5.8897 C 0 0 0 0 0 0 -5.3966 3.2897 6.2118 C 0 0 0 0 0 0 -1.1103 1.7053 3.4733 N 0 0 0 0 0 0 0.0425 1.6863 2.7497 C 0 0 0 0 0 0 0.6669 0.6328 2.5816 O 0 0 0 0 0 0 0.4996 2.8626 2.2273 N 0 0 0 0 0 0 -0.1137 4.0657 2.3761 C 0 0 0 0 0 0 0.4107 5.1209 2.0201 O 0 0 0 0 0 0 1.7871 2.8187 1.5015 C 0 0 0 0 0 0 -1.5749 0.4746 4.1355 C 0 0 0 0 0 0 1.7642 11.2835 -0.6465 H 0 0 0 0 0 0 1.5741 13.0078 -0.9622 H 0 0 0 0 0 0 2.1831 12.4609 0.6051 H 0 0 0 0 0 0 -0.3621 14.2636 -0.0579 H 0 0 0 0 0 0 -2.6753 14.1559 0.8333 H 0 0 0 0 0 0 -3.5735 12.0625 1.7338 H 0 0 0 0 0 0 0.1883 10.0926 0.8743 H 0 0 0 0 0 0 -1.5582 8.8659 1.7209 H 0 0 0 0 0 0 -4.3579 7.4506 2.5408 H 0 0 0 0 0 0 -3.5090 7.7677 4.0403 H 0 0 0 0 0 0 -6.0120 3.4803 4.0637 H 0 0 0 0 0 0 -4.9264 5.4695 6.2091 H 0 0 0 0 0 0 -6.6957 5.0760 5.8964 H 0 0 0 0 0 0 -6.2490 2.6529 6.4369 H 0 0 0 0 0 0 -4.4801 3.0506 6.7478 H 0 0 0 0 0 0 1.8320 1.9706 0.8157 H 0 0 0 0 0 0 2.6106 2.7179 2.2096 H 0 0 0 0 0 0 1.9880 3.6989 0.8888 H 0 0 0 0 0 0 -0.7779 -0.2427 4.3367 H 0 0 0 0 0 0 -2.0311 0.6966 5.1008 H 0 0 0 0 0 0 -2.3241 -0.0184 3.5159 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04139062 > -123.115 > 5.90201e-05 > 1 > ZINC04139062-1484 $$$$ ZINC04142115 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 12.2932 3.3627 0.5945 C 0 0 0 0 0 0 12.7799 2.0285 0.0266 C 0 0 0 0 0 0 12.0903 0.9878 0.7015 O 0 0 0 0 0 0 12.3003 -0.3149 0.2948 C 0 0 0 0 0 0 13.2665 -0.7000 -0.6672 C 0 0 0 0 0 0 13.4185 -2.0543 -1.0206 C 0 0 0 0 0 0 12.6128 -3.0358 -0.4156 C 0 0 0 0 0 0 11.6509 -2.6650 0.5419 C 0 0 0 0 0 0 11.4883 -1.3038 0.8929 C 0 0 0 0 0 0 10.5543 -0.8346 1.8512 N 0 0 0 0 0 0 9.4778 -1.4381 2.3740 C 0 0 0 0 0 0 9.0988 -2.5755 2.1069 O 0 0 0 0 0 0 8.6574 -0.5982 3.3476 C 0 0 0 0 0 0 7.5468 0.0555 2.6422 N 0 0 0 0 0 0 6.4204 -0.7414 2.2974 C 0 0 0 0 0 0 5.3384 -0.3057 1.7063 N 0 0 0 0 0 0 5.3417 1.0489 1.4112 C 0 0 0 0 0 0 6.3662 1.8798 1.7095 C 0 0 0 0 0 0 7.5931 1.3827 2.3755 C 0 0 0 0 0 0 8.5441 2.1222 2.6324 O 0 0 0 0 0 0 5.9961 3.1746 1.2834 C 0 0 0 0 0 0 4.7779 3.1298 0.7469 N 0 0 0 0 0 0 4.3622 1.8257 0.8076 N 0 0 0 0 0 0 3.0835 1.4577 0.3095 C 0 0 0 0 0 0 2.8534 0.1699 -0.2206 C 0 0 0 0 0 0 1.5818 -0.1827 -0.7108 C 0 0 0 0 0 0 0.5218 0.7468 -0.6830 C 0 0 0 0 0 0 0.7437 2.0431 -0.1613 C 0 0 0 0 0 0 2.0214 2.3892 0.3284 C 0 0 0 0 0 0 -0.3714 3.0724 -0.1211 C 0 0 0 0 0 0 -0.8394 0.3415 -1.2189 C 0 0 0 0 0 0 12.7888 4.2010 0.1050 H 0 0 0 0 0 0 11.2182 3.4785 0.4521 H 0 0 0 0 0 0 12.4965 3.4301 1.6635 H 0 0 0 0 0 0 13.8562 1.9334 0.1778 H 0 0 0 0 0 0 12.5781 1.9900 -1.0452 H 0 0 0 0 0 0 13.9062 0.0244 -1.1467 H 0 0 0 0 0 0 14.1575 -2.3410 -1.7550 H 0 0 0 0 0 0 12.7322 -4.0759 -0.6829 H 0 0 0 0 0 0 11.0539 -3.4407 0.9969 H 0 0 0 0 0 0 10.6867 0.1393 2.0914 H 0 0 0 0 0 0 9.3043 0.1119 3.8666 H 0 0 0 0 0 0 8.2681 -1.2520 4.1297 H 0 0 0 0 0 0 6.5250 -1.7916 2.5764 H 0 0 0 0 0 0 6.5379 4.1072 1.3463 H 0 0 0 0 0 0 3.6517 -0.5546 -0.2657 H 0 0 0 0 0 0 1.4287 -1.1736 -1.1126 H 0 0 0 0 0 0 2.1953 3.3784 0.7268 H 0 0 0 0 0 0 -1.2010 2.7134 0.4879 H 0 0 0 0 0 0 -0.0272 4.0152 0.3050 H 0 0 0 0 0 0 -0.7392 3.2759 -1.1269 H 0 0 0 0 0 0 -1.1274 0.9830 -2.0518 H 0 0 0 0 0 0 -0.8368 -0.6887 -1.5757 H 0 0 0 0 0 0 -1.5964 0.4230 -0.4387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04142115 > -30.6648 > 9.98928e-05 > 1 > ZINC04142115-1485 $$$$ ZINC04143363 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.9164 -0.4938 4.1344 C 0 0 0 0 0 0 0.9671 0.5459 3.0091 C 0 0 0 0 0 0 -0.7028 0.8299 2.3342 S 0 0 0 0 0 0 -1.5407 1.3287 3.4320 O 0 0 0 0 0 0 -1.1096 -0.3555 1.5698 O 0 0 0 0 0 0 -0.4481 2.1263 1.2273 N 0 0 0 0 0 0 0.2003 1.7940 -0.0593 C 0 0 0 0 0 0 -0.8334 1.3142 -1.1056 C 0 0 0 0 0 0 -1.9199 2.2850 -1.2527 N 0 0 0 0 0 0 -2.5739 2.5268 0.0343 C 0 0 0 0 0 0 -1.5618 3.0795 1.0535 C 0 0 0 0 0 0 -2.1126 3.0344 -2.3642 C 0 0 0 0 0 0 -1.9506 2.4650 -3.6414 C 0 0 0 0 0 0 -2.1490 3.2410 -4.7963 C 0 0 0 0 0 0 -2.5113 4.6070 -4.7211 C 0 0 0 0 0 0 -2.6730 5.1980 -3.4284 C 0 0 0 0 0 0 -2.4763 4.3965 -2.2763 C 0 0 0 0 0 0 -3.0053 6.5033 -3.2751 N 0 0 0 0 0 0 -3.0721 7.3300 -2.0800 C 0 0 1 0 0 0 -3.6547 6.7915 -1.3311 H 0 0 0 0 0 0 -1.6707 7.6067 -1.5150 C 0 0 0 0 0 0 -3.7944 8.6359 -2.3622 C 0 0 0 0 0 0 -3.4441 9.4244 -3.4811 C 0 0 0 0 0 0 -4.1185 10.6343 -3.7364 C 0 0 0 0 0 0 -5.1450 11.0639 -2.8736 C 0 0 0 0 0 0 -5.4955 10.2840 -1.7548 C 0 0 0 0 0 0 -4.8212 9.0737 -1.4996 C 0 0 0 0 0 0 -2.6896 5.3513 -5.9961 N 0 3 0 0 0 0 -2.1782 4.8814 -7.0090 O 0 0 0 0 0 0 -3.3436 6.3911 -6.0044 O 0 5 0 0 0 0 0.5210 -1.4421 3.7683 H 0 0 0 0 0 0 1.9068 -0.6779 4.5501 H 0 0 0 0 0 0 0.2676 -0.1586 4.9447 H 0 0 0 0 0 0 1.6083 0.2156 2.1965 H 0 0 0 0 0 0 1.3309 1.5039 3.3754 H 0 0 0 0 0 0 0.9618 1.0294 0.0922 H 0 0 0 0 0 0 0.7159 2.6794 -0.4323 H 0 0 0 0 0 0 -0.3182 1.1474 -2.0512 H 0 0 0 0 0 0 -1.2556 0.3500 -0.8200 H 0 0 0 0 0 0 -3.4211 3.2050 -0.0719 H 0 0 0 0 0 0 -2.9947 1.5887 0.4012 H 0 0 0 0 0 0 -1.1648 4.0348 0.7097 H 0 0 0 0 0 0 -2.0477 3.2764 2.0095 H 0 0 0 0 0 0 -1.6949 1.4214 -3.7516 H 0 0 0 0 0 0 -2.0253 2.7714 -5.7611 H 0 0 0 0 0 0 -2.5903 4.8376 -1.3002 H 0 0 0 0 0 0 -3.3313 6.9800 -4.1131 H 0 0 0 0 0 0 -1.7333 8.2082 -0.6076 H 0 0 0 0 0 0 -1.1409 6.6896 -1.2608 H 0 0 0 0 0 0 -1.0558 8.1550 -2.2292 H 0 0 0 0 0 0 -2.6531 9.1046 -4.1442 H 0 0 0 0 0 0 -3.8475 11.2325 -4.5942 H 0 0 0 0 0 0 -5.6628 11.9917 -3.0698 H 0 0 0 0 0 0 -6.2829 10.6136 -1.0926 H 0 0 0 0 0 0 -5.0979 8.4813 -0.6397 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 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 1 0 0 0 6 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 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04143363 > 19_S_18_22_21_20 > 3.46454 > 7.43203e-05 > 1 > 19_S_18_22_21_20 > 19_S_18_22_21_20 > ZINC04143363-1486 $$$$ ZINC04151305 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 8.1462 4.6218 14.5165 C 0 0 0 0 0 0 6.6856 4.4259 14.1068 C 0 0 0 0 0 0 6.6488 4.1074 12.7233 O 0 0 0 0 0 0 5.4231 3.8855 12.1350 C 0 0 0 0 0 0 5.4237 3.5699 10.7628 C 0 0 0 0 0 0 4.2193 3.3267 10.0760 C 0 0 0 0 0 0 2.9857 3.3947 10.7583 C 0 0 0 0 0 0 2.9779 3.7125 12.1306 C 0 0 0 0 0 0 4.1836 3.9556 12.8167 C 0 0 0 0 0 0 1.8101 3.1731 10.1407 N 0 0 0 0 0 0 1.5574 2.9265 8.7228 C 0 0 2 0 0 0 2.0624 3.6755 8.1116 H 0 0 0 0 0 0 0.0640 2.9450 8.3605 C 0 0 0 0 0 0 -0.6447 3.8819 8.7305 O 0 0 0 0 0 0 -0.3790 1.8589 7.6936 N 0 0 0 0 0 0 0.5565 0.9165 7.5108 C 0 0 0 0 0 0 0.3763 -0.1355 6.8978 O 0 0 0 0 0 0 2.1022 1.2835 8.2308 S 0 0 0 0 0 0 -1.7197 1.7857 7.1021 C 0 0 0 0 0 0 -1.8720 2.6909 5.8903 C 0 0 0 0 0 0 -2.5711 3.9099 5.9928 C 0 0 0 0 0 0 -2.6909 4.7490 4.8698 C 0 0 0 0 0 0 -2.1101 4.3750 3.6423 C 0 0 0 0 0 0 -1.3991 3.1558 3.5262 C 0 0 0 0 0 0 -1.2871 2.3207 4.6613 C 0 0 0 0 0 0 -0.7647 2.7315 2.2443 C 0 0 0 0 0 0 -0.1087 1.6960 2.1184 O 0 0 0 0 0 0 -0.9791 3.5979 1.2371 O 0 0 0 0 0 0 -0.4368 3.3198 -0.0416 C 0 0 0 0 0 0 8.2258 4.8691 15.5750 H 0 0 0 0 0 0 8.7255 3.7156 14.3385 H 0 0 0 0 0 0 8.6054 5.4300 13.9470 H 0 0 0 0 0 0 6.1241 5.3408 14.3023 H 0 0 0 0 0 0 6.2446 3.6198 14.6953 H 0 0 0 0 0 0 6.3622 3.5148 10.2315 H 0 0 0 0 0 0 4.2645 3.0918 9.0240 H 0 0 0 0 0 0 2.0469 3.7705 12.6750 H 0 0 0 0 0 0 4.1290 4.1937 13.8674 H 0 0 0 0 0 0 0.9813 3.5039 10.6223 H 0 0 0 0 0 0 -2.4584 2.0599 7.8573 H 0 0 0 0 0 0 -1.9738 0.7650 6.8100 H 0 0 0 0 0 0 -3.0069 4.2104 6.9353 H 0 0 0 0 0 0 -3.2258 5.6841 4.9519 H 0 0 0 0 0 0 -2.2147 5.0376 2.7953 H 0 0 0 0 0 0 -0.7484 1.3849 4.5902 H 0 0 0 0 0 0 -0.8265 2.3788 -0.4323 H 0 0 0 0 0 0 0.6510 3.2538 0.0038 H 0 0 0 0 0 0 -0.7017 4.1144 -0.7388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 18 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 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 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 M END > ZINC04151305 > 11_S_18_10_13_12 > 1.57302 > 8.94852e-05 > 1 > 11_S_18_10_13_12 > 11_S_18_10_13_12 > ZINC04151305-1487 $$$$ ZINC04156554 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.3673 -2.5860 -1.3476 C 0 0 0 0 0 0 0.7918 -1.7687 -1.4121 O 0 0 0 0 0 0 0.8687 -0.6743 -0.5781 C 0 0 0 0 0 0 2.0434 0.0966 -0.6565 C 0 0 0 0 0 0 2.2128 1.2451 0.1420 C 0 0 0 0 0 0 1.2052 1.5985 1.0646 C 0 0 0 0 0 0 0.0198 0.8474 1.1647 C 0 0 0 0 0 0 -0.1464 -0.2891 0.3338 C 0 0 0 0 0 0 -0.9084 1.2826 2.0856 O 0 0 0 0 0 0 -2.1265 0.5631 2.2060 C 0 0 0 0 0 0 3.4897 2.0317 0.0477 C 0 0 0 0 0 0 4.5559 1.4294 0.1707 O 0 0 0 0 0 0 3.4180 3.3715 -0.1717 N 0 0 0 0 0 0 4.6198 4.2182 -0.0801 C 0 0 0 0 0 0 4.8654 4.9934 -1.3840 C 0 0 0 0 0 0 3.6140 5.7006 -1.8578 C 0 0 0 0 0 0 2.3838 5.2894 -1.4559 C 0 0 0 0 0 0 1.1976 6.0246 -1.9187 C 0 0 0 0 0 0 0.0398 5.7474 -1.6149 O 0 0 0 0 0 0 1.4487 7.0721 -2.7254 N 0 0 0 0 0 0 0.6522 7.5871 -3.0610 H 0 0 0 0 0 0 2.7348 7.4463 -3.1039 C 0 0 0 0 0 0 3.7850 6.8133 -2.6884 N 0 0 0 0 0 0 2.7490 8.6790 -3.9998 C 0 0 0 0 0 0 4.0868 8.8993 -4.6891 C 0 0 0 0 0 0 5.0021 9.8559 -4.1974 C 0 0 0 0 0 0 6.2400 10.0459 -4.8427 C 0 0 0 0 0 0 6.5666 9.2829 -5.9808 C 0 0 0 0 0 0 5.6542 8.3297 -6.4740 C 0 0 0 0 0 0 4.4171 8.1385 -5.8305 C 0 0 0 0 0 0 3.5407 7.2256 -6.3131 F 0 0 0 0 0 0 2.1759 4.0828 -0.5437 C 0 0 0 0 0 0 -1.2645 -2.0271 -1.6167 H 0 0 0 0 0 0 -0.2669 -3.4080 -2.0563 H 0 0 0 0 0 0 -0.4940 -3.0206 -0.3551 H 0 0 0 0 0 0 2.8260 -0.1972 -1.3423 H 0 0 0 0 0 0 1.3380 2.4545 1.7102 H 0 0 0 0 0 0 -1.0499 -0.8709 0.4015 H 0 0 0 0 0 0 -2.6863 0.5674 1.2697 H 0 0 0 0 0 0 -1.9517 -0.4668 2.5198 H 0 0 0 0 0 0 -2.7500 1.0367 2.9642 H 0 0 0 0 0 0 4.4683 4.9223 0.7388 H 0 0 0 0 0 0 5.5204 3.6588 0.1790 H 0 0 0 0 0 0 5.1891 4.3084 -2.1687 H 0 0 0 0 0 0 5.6702 5.7166 -1.2449 H 0 0 0 0 0 0 1.9717 8.5924 -4.7603 H 0 0 0 0 0 0 2.5054 9.5557 -3.3993 H 0 0 0 0 0 0 4.7646 10.4406 -3.3205 H 0 0 0 0 0 0 6.9415 10.7747 -4.4620 H 0 0 0 0 0 0 7.5168 9.4262 -6.4746 H 0 0 0 0 0 0 5.8994 7.7414 -7.3456 H 0 0 0 0 0 0 1.4862 3.4185 -1.0673 H 0 0 0 0 0 0 1.6711 4.4181 0.3629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 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 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04156554 > 7.89623 > 7.87257e-05 > 1 > ZINC04156554-1488 $$$$ ZINC04156554 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.0282 -2.4450 -1.7505 C 0 0 0 0 0 0 1.1442 -1.5713 -1.6680 O 0 0 0 0 0 0 1.0928 -0.5261 -0.7712 C 0 0 0 0 0 0 2.2228 0.3107 -0.7135 C 0 0 0 0 0 0 2.2633 1.4170 0.1583 C 0 0 0 0 0 0 1.1696 1.6588 1.0168 C 0 0 0 0 0 0 0.0261 0.8402 0.9805 C 0 0 0 0 0 0 -0.0095 -0.2520 0.0774 C 0 0 0 0 0 0 -0.9935 1.1692 1.8470 O 0 0 0 0 0 0 -2.1738 0.3800 1.8292 C 0 0 0 0 0 0 3.4943 2.2771 0.2083 C 0 0 0 0 0 0 4.5850 1.7286 0.3646 O 0 0 0 0 0 0 3.3584 3.6235 0.0782 N 0 0 0 0 0 0 4.4963 4.5255 0.3291 C 0 0 0 0 0 0 4.8194 5.3939 -0.8982 C 0 0 0 0 0 0 3.5671 6.0185 -1.4760 C 0 0 0 0 0 0 2.3344 5.5330 -1.2154 C 0 0 0 0 0 0 1.1655 6.2156 -1.8081 C 0 0 0 0 0 0 0.0200 5.8238 -1.5908 O 0 0 0 0 0 0 1.4023 7.3324 -2.6252 N 0 0 0 0 0 0 4.6859 7.4434 -2.4920 H 0 0 0 0 0 0 2.6244 7.7198 -2.8265 C 0 0 0 0 0 0 3.7508 7.1305 -2.2738 N 0 0 0 0 0 0 2.9163 8.9311 -3.7010 C 0 0 0 0 0 0 4.0717 8.6957 -4.6650 C 0 0 0 0 0 0 5.3071 9.3500 -4.4623 C 0 0 0 0 0 0 6.3812 9.1249 -5.3454 C 0 0 0 0 0 0 6.2245 8.2483 -6.4363 C 0 0 0 0 0 0 4.9916 7.6003 -6.6457 C 0 0 0 0 0 0 3.9164 7.8238 -5.7654 C 0 0 0 0 0 0 2.7371 7.1957 -5.9790 F 0 0 0 0 0 0 2.1119 4.2940 -0.3514 C 0 0 0 0 0 0 -0.8725 -1.9130 -2.0596 H 0 0 0 0 0 0 0.2284 -3.2139 -2.4966 H 0 0 0 0 0 0 -0.1553 -2.9483 -0.8002 H 0 0 0 0 0 0 3.0705 0.1014 -1.3510 H 0 0 0 0 0 0 1.2020 2.4810 1.7169 H 0 0 0 0 0 0 -0.8798 -0.8850 0.0410 H 0 0 0 0 0 0 -2.6591 0.4103 0.8527 H 0 0 0 0 0 0 -1.9646 -0.6561 2.0986 H 0 0 0 0 0 0 -2.8803 0.7736 2.5599 H 0 0 0 0 0 0 4.2248 5.1692 1.1667 H 0 0 0 0 0 0 5.3984 4.0003 0.6478 H 0 0 0 0 0 0 5.2732 4.7691 -1.6691 H 0 0 0 0 0 0 5.5488 6.1614 -0.6370 H 0 0 0 0 0 0 2.0271 9.1796 -4.2833 H 0 0 0 0 0 0 3.1163 9.7932 -3.0644 H 0 0 0 0 0 0 5.4361 10.0307 -3.6327 H 0 0 0 0 0 0 7.3251 9.6286 -5.1899 H 0 0 0 0 0 0 7.0463 8.0761 -7.1164 H 0 0 0 0 0 0 4.8636 6.9305 -7.4832 H 0 0 0 0 0 0 1.4874 3.6194 -0.9396 H 0 0 0 0 0 0 1.5360 4.5803 0.5292 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 32 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04156554 > 24.986 > 9.45443e-05 > 1 > ZINC04156554-1489 $$$$ ZINC04156554 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -0.1575 -2.4152 -1.9331 C 0 0 0 0 0 0 0.9785 -1.5696 -1.8312 O 0 0 0 0 0 0 0.9530 -0.5457 -0.9094 C 0 0 0 0 0 0 2.1122 0.2468 -0.8162 C 0 0 0 0 0 0 2.1809 1.3293 0.0829 C 0 0 0 0 0 0 1.0850 1.5912 0.9325 C 0 0 0 0 0 0 -0.0880 0.8182 0.8591 C 0 0 0 0 0 0 -0.1513 -0.2499 -0.0709 C 0 0 0 0 0 0 -1.1091 1.1691 1.7149 O 0 0 0 0 0 0 -2.2921 0.3831 1.7101 C 0 0 0 0 0 0 3.4393 2.1460 0.1664 C 0 0 0 0 0 0 4.5098 1.5617 0.3291 O 0 0 0 0 0 0 3.3448 3.4987 0.0568 N 0 0 0 0 0 0 4.5086 4.3611 0.3221 C 0 0 0 0 0 0 4.8782 5.2045 -0.9073 C 0 0 0 0 0 0 3.6776 5.9467 -1.4490 C 0 0 0 0 0 0 2.3764 5.4846 -1.1937 C 0 0 0 0 0 0 1.3377 6.2647 -1.7271 C 0 0 0 0 0 0 0.0391 5.9135 -1.5313 O 0 0 0 0 0 0 1.5831 7.3717 -2.4333 N 0 0 0 0 0 0 -0.0412 5.0566 -1.1538 H 0 0 0 0 0 0 2.8532 7.7033 -2.6354 C 0 0 0 0 0 0 3.9146 7.0582 -2.1574 N 0 0 0 0 0 0 3.1118 8.9605 -3.4499 C 0 0 0 0 0 0 4.1382 8.7717 -4.5568 C 0 0 0 0 0 0 5.3614 9.4781 -4.5310 C 0 0 0 0 0 0 6.3080 9.2921 -5.5577 C 0 0 0 0 0 0 6.0359 8.4006 -6.6135 C 0 0 0 0 0 0 4.8166 7.6959 -6.6411 C 0 0 0 0 0 0 3.8693 7.8802 -5.6161 C 0 0 0 0 0 0 2.6979 7.2037 -5.6609 F 0 0 0 0 0 0 2.1280 4.2132 -0.3841 C 0 0 0 0 0 0 -1.0431 -1.8577 -2.2409 H 0 0 0 0 0 0 0.0296 -3.1784 -2.6884 H 0 0 0 0 0 0 -0.3598 -2.9270 -0.9912 H 0 0 0 0 0 0 2.9606 0.0206 -1.4475 H 0 0 0 0 0 0 1.1391 2.3905 1.6575 H 0 0 0 0 0 0 -1.0450 -0.8473 -0.1370 H 0 0 0 0 0 0 -2.7928 0.4223 0.7418 H 0 0 0 0 0 0 -2.0821 -0.6558 1.9681 H 0 0 0 0 0 0 -2.9859 0.7731 2.4548 H 0 0 0 0 0 0 4.2432 5.0263 1.1444 H 0 0 0 0 0 0 5.3866 3.8089 0.6602 H 0 0 0 0 0 0 5.2719 4.5662 -1.6988 H 0 0 0 0 0 0 5.6648 5.9159 -0.6531 H 0 0 0 0 0 0 2.1791 9.3001 -3.9019 H 0 0 0 0 0 0 3.4317 9.7481 -2.7687 H 0 0 0 0 0 0 5.5817 10.1573 -3.7202 H 0 0 0 0 0 0 7.2446 9.8309 -5.5331 H 0 0 0 0 0 0 6.7612 8.2555 -7.4008 H 0 0 0 0 0 0 4.6017 7.0113 -7.4480 H 0 0 0 0 0 0 1.5104 3.5699 -1.0130 H 0 0 0 0 0 0 1.5384 4.4737 0.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 32 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M END > ZINC04156554 > -73.8571 > 6.00463e-05 > 1 > ZINC04156554-1490 $$$$ ZINC04157649 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.3116 0.8509 -4.1798 C 0 0 0 0 0 0 -5.2192 1.8960 -3.8794 C 0 0 0 0 0 0 -5.8925 3.0870 -3.1633 C 0 0 0 0 0 0 -4.6319 2.4188 -5.2053 C 0 0 0 0 0 0 -4.1022 1.2462 -3.0428 C 0 0 0 0 0 0 -3.3875 0.1455 -3.5713 C 0 0 0 0 0 0 -2.3576 -0.4724 -2.8364 C 0 0 0 0 0 0 -2.0050 0.0064 -1.5589 C 0 0 0 0 0 0 -2.7325 1.0849 -1.0097 C 0 0 0 0 0 0 -3.7620 1.7032 -1.7459 C 0 0 0 0 0 0 -0.9149 -0.6808 -0.7810 C 0 0 0 0 0 0 -0.9757 -1.9029 -0.6452 O 0 0 0 0 0 0 0.0966 0.0690 -0.2674 N 0 0 0 0 0 0 1.0831 -0.5211 0.6539 C 0 0 0 0 0 0 2.5177 -0.3558 0.1275 C 0 0 0 0 0 0 2.7972 1.0718 -0.2905 C 0 0 0 0 0 0 1.7884 1.9172 -0.6044 C 0 0 0 0 0 0 2.1151 3.2970 -0.9692 C 0 0 0 0 0 0 1.2910 4.1588 -1.2662 O 0 0 0 0 0 0 3.4266 3.5937 -0.9569 N 0 0 0 0 0 0 3.6602 4.5421 -1.1933 H 0 0 0 0 0 0 4.4556 2.7050 -0.6275 C 0 0 0 0 0 0 4.1302 1.4912 -0.2989 N 0 0 0 0 0 0 5.8876 3.1470 -0.6389 C 0 0 0 0 0 0 6.2610 4.3688 -1.2445 C 0 0 0 0 0 0 7.6090 4.7805 -1.2541 C 0 0 0 0 0 0 8.6108 3.9753 -0.6585 C 0 0 0 0 0 0 8.2346 2.7574 -0.0605 C 0 0 0 0 0 0 6.8888 2.3425 -0.0499 C 0 0 0 0 0 0 9.9486 4.3001 -0.6218 O 0 0 0 0 0 0 10.3609 5.5188 -1.2229 C 0 0 0 0 0 0 0.3221 1.4924 -0.5991 C 0 0 0 0 0 0 -6.7321 0.4477 -3.2577 H 0 0 0 0 0 0 -7.1321 1.2840 -4.7527 H 0 0 0 0 0 0 -5.9285 0.0094 -4.7568 H 0 0 0 0 0 0 -5.1771 3.8798 -2.9412 H 0 0 0 0 0 0 -6.6749 3.5293 -3.7808 H 0 0 0 0 0 0 -6.3624 2.7814 -2.2278 H 0 0 0 0 0 0 -4.2054 1.6191 -5.8105 H 0 0 0 0 0 0 -5.3931 2.9081 -5.8137 H 0 0 0 0 0 0 -3.8400 3.1463 -5.0229 H 0 0 0 0 0 0 -3.6273 -0.2407 -4.5506 H 0 0 0 0 0 0 -1.8323 -1.3192 -3.2557 H 0 0 0 0 0 0 -2.5063 1.4425 -0.0158 H 0 0 0 0 0 0 -4.2804 2.5288 -1.2842 H 0 0 0 0 0 0 0.9870 -0.0118 1.6135 H 0 0 0 0 0 0 0.8977 -1.5759 0.8639 H 0 0 0 0 0 0 3.2347 -0.6668 0.8885 H 0 0 0 0 0 0 2.6734 -1.0027 -0.7367 H 0 0 0 0 0 0 5.5272 5.0037 -1.7171 H 0 0 0 0 0 0 7.8502 5.7195 -1.7282 H 0 0 0 0 0 0 8.9900 2.1334 0.3949 H 0 0 0 0 0 0 6.6324 1.4016 0.4165 H 0 0 0 0 0 0 9.8921 6.3788 -0.7428 H 0 0 0 0 0 0 11.4397 5.6275 -1.1117 H 0 0 0 0 0 0 10.1369 5.5327 -2.2904 H 0 0 0 0 0 0 -0.0695 1.7307 -1.5897 H 0 0 0 0 0 0 -0.2149 2.1156 0.1165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC04157649 > 11.5842 > 0.000125602 > 1 > ZINC04157649-1491 $$$$ ZINC04157649 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.2409 0.8931 -4.2691 C 0 0 0 0 0 0 -5.1926 1.9455 -3.8579 C 0 0 0 0 0 0 -5.9202 3.0435 -3.0518 C 0 0 0 0 0 0 -4.6054 2.6047 -5.1216 C 0 0 0 0 0 0 -4.0647 1.2641 -3.0618 C 0 0 0 0 0 0 -3.3021 0.2409 -3.6723 C 0 0 0 0 0 0 -2.2609 -0.4028 -2.9766 C 0 0 0 0 0 0 -1.9451 -0.0267 -1.6557 C 0 0 0 0 0 0 -2.7199 0.9723 -1.0268 C 0 0 0 0 0 0 -3.7608 1.6163 -1.7238 C 0 0 0 0 0 0 -0.8415 -0.7397 -0.9216 C 0 0 0 0 0 0 -0.8508 -1.9707 -0.9014 O 0 0 0 0 0 0 0.1255 -0.0015 -0.3145 N 0 0 0 0 0 0 1.1041 -0.6335 0.5881 C 0 0 0 0 0 0 2.5502 -0.3992 0.1193 C 0 0 0 0 0 0 2.7856 1.0541 -0.2345 C 0 0 0 0 0 0 1.7734 1.8993 -0.5075 C 0 0 0 0 0 0 2.0997 3.3001 -0.8214 C 0 0 0 0 0 0 1.2204 4.1207 -1.0789 O 0 0 0 0 0 0 3.4527 3.6682 -0.8162 N 0 0 0 0 0 0 4.8285 0.8052 -0.0639 H 0 0 0 0 0 0 4.3866 2.8063 -0.5308 C 0 0 0 0 0 0 4.0987 1.4788 -0.2403 N 0 0 0 0 0 0 5.8133 3.2403 -0.5514 C 0 0 0 0 0 0 6.2609 4.1715 -1.5124 C 0 0 0 0 0 0 7.6108 4.5743 -1.5399 C 0 0 0 0 0 0 8.5344 4.0507 -0.6012 C 0 0 0 0 0 0 8.0777 3.1254 0.3582 C 0 0 0 0 0 0 6.7289 2.7206 0.3884 C 0 0 0 0 0 0 9.8693 4.3868 -0.5549 O 0 0 0 0 0 0 10.3533 5.3367 -1.4932 C 0 0 0 0 0 0 0.3142 1.4505 -0.5233 C 0 0 0 0 0 0 -6.6599 0.3948 -3.3940 H 0 0 0 0 0 0 -7.0682 1.3459 -4.8163 H 0 0 0 0 0 0 -5.8184 0.1204 -4.9112 H 0 0 0 0 0 0 -5.2382 3.8386 -2.7479 H 0 0 0 0 0 0 -6.7092 3.5107 -3.6420 H 0 0 0 0 0 0 -6.3924 2.6396 -2.1555 H 0 0 0 0 0 0 -4.1406 1.8777 -5.7873 H 0 0 0 0 0 0 -5.3751 3.1186 -5.6982 H 0 0 0 0 0 0 -3.8439 3.3410 -4.8616 H 0 0 0 0 0 0 -3.5131 -0.0649 -4.6861 H 0 0 0 0 0 0 -1.6985 -1.1895 -3.4598 H 0 0 0 0 0 0 -2.5209 1.2488 -0.0016 H 0 0 0 0 0 0 -4.3164 2.3787 -1.2007 H 0 0 0 0 0 0 0.9685 -0.1935 1.5769 H 0 0 0 0 0 0 0.9363 -1.7037 0.7218 H 0 0 0 0 0 0 3.2534 -0.7297 0.8846 H 0 0 0 0 0 0 2.7389 -1.0004 -0.7715 H 0 0 0 0 0 0 5.5665 4.5802 -2.2330 H 0 0 0 0 0 0 7.9102 5.2880 -2.2917 H 0 0 0 0 0 0 8.7736 2.7281 1.0827 H 0 0 0 0 0 0 6.4048 2.0242 1.1472 H 0 0 0 0 0 0 9.8488 6.2977 -1.3841 H 0 0 0 0 0 0 11.4168 5.5020 -1.3216 H 0 0 0 0 0 0 10.2364 4.9804 -2.5175 H 0 0 0 0 0 0 -0.0924 1.7632 -1.4866 H 0 0 0 0 0 0 -0.2278 1.9978 0.2485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 32 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 32 1 0 0 0 17 18 1 0 0 0 18 20 1 0 0 0 18 19 2 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC04157649 > 26.8395 > 8.49783e-05 > 1 > ZINC04157649-1492 $$$$ ZINC04163751 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.4110 1.6178 2.2791 C 0 0 0 0 0 0 -0.0642 1.8317 2.1657 C 0 0 0 0 0 0 -0.9630 2.1913 3.1262 C 0 0 0 0 0 0 -2.2550 2.2696 2.5334 C 0 0 0 0 0 0 -2.1100 1.9577 1.2012 C 0 0 0 0 0 0 -0.7633 1.6779 0.9754 N 0 0 0 0 0 0 -0.1879 1.2902 -0.3046 C 0 0 0 0 0 0 -3.1304 1.8907 0.0990 C 0 0 0 0 0 0 -3.5535 2.6136 3.1734 C 0 0 0 0 0 0 -4.6270 2.6259 2.5647 O 0 0 0 0 0 0 -3.4922 2.9585 4.6628 C 0 0 0 0 0 0 -4.7893 3.2681 5.1489 O 0 0 0 0 0 0 -4.9440 3.6052 6.4306 C 0 0 0 0 0 0 -4.0083 3.6648 7.2287 O 0 0 0 0 0 0 -6.3618 3.8996 6.7855 C 0 0 0 0 0 0 -6.6780 4.2579 8.1119 C 0 0 0 0 0 0 -8.0131 4.5381 8.4799 C 0 0 0 0 0 0 -9.0431 4.4653 7.5166 C 0 0 0 0 0 0 -8.7400 4.1297 6.1694 C 0 0 0 0 0 0 -7.3970 3.8388 5.8237 C 0 0 0 0 0 0 -9.7667 4.1221 5.2458 O 0 0 0 0 0 0 -9.4677 3.8318 3.8876 C 0 0 0 0 0 0 -10.3175 4.7661 7.9523 O 0 0 0 0 0 0 -11.3574 3.8854 7.5484 C 0 0 0 0 0 0 -8.4134 4.9165 9.7888 N 0 0 0 0 0 0 -7.7513 4.8808 10.9537 C 0 0 0 0 0 0 -6.5935 4.4930 11.1011 O 0 0 0 0 0 0 -8.5359 5.3487 12.1136 C 0 0 0 0 0 0 -8.1934 5.4542 13.4341 C 0 0 0 0 0 0 -9.3352 5.9635 14.1142 C 0 0 0 0 0 0 -10.2965 6.1329 13.1587 C 0 0 0 0 0 0 -9.8275 5.7629 11.9348 O 0 0 0 0 0 0 1.9551 2.2733 1.5988 H 0 0 0 0 0 0 1.7577 1.8309 3.2904 H 0 0 0 0 0 0 1.6749 0.5852 2.0501 H 0 0 0 0 0 0 -0.7098 2.3775 4.1602 H 0 0 0 0 0 0 -0.7238 0.4283 -0.7024 H 0 0 0 0 0 0 0.8617 1.0186 -0.2071 H 0 0 0 0 0 0 -0.2675 2.1198 -1.0072 H 0 0 0 0 0 0 -3.8152 1.0586 0.2628 H 0 0 0 0 0 0 -3.7236 2.8049 0.0690 H 0 0 0 0 0 0 -2.6894 1.7690 -0.8885 H 0 0 0 0 0 0 -3.0796 2.1100 5.2101 H 0 0 0 0 0 0 -2.8247 3.8092 4.8054 H 0 0 0 0 0 0 -5.8776 4.3180 8.8348 H 0 0 0 0 0 0 -7.1434 3.5753 4.8085 H 0 0 0 0 0 0 -8.7672 4.5554 3.4683 H 0 0 0 0 0 0 -9.0623 2.8254 3.7737 H 0 0 0 0 0 0 -10.3840 3.8843 3.2998 H 0 0 0 0 0 0 -11.0044 2.8637 7.3981 H 0 0 0 0 0 0 -12.1246 3.8581 8.3220 H 0 0 0 0 0 0 -11.8325 4.2365 6.6323 H 0 0 0 0 0 0 -9.3741 5.2204 9.8621 H 0 0 0 0 0 0 -7.2298 5.1921 13.8475 H 0 0 0 0 0 0 -9.4390 6.1785 15.1681 H 0 0 0 0 0 0 -11.3172 6.4883 13.1757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 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 45 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 M END > ZINC04163751 > 9.52138 > 6.19179e-05 > 1 > ZINC04163751-1493 $$$$ ZINC04166901 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -0.2982 1.3899 0.2476 C 0 0 0 0 0 0 -0.1780 0.0007 0.0632 C 0 0 0 0 0 0 1.0984 -0.5956 0.1380 C 0 0 0 0 0 0 2.1968 0.2505 0.3989 C 0 0 0 0 0 0 2.0879 1.5847 0.5754 N 0 0 0 0 0 0 0.8636 2.1371 0.5009 C 0 0 0 0 0 0 1.2932 -2.0334 -0.0460 C 0 0 0 0 0 0 2.4591 -2.6779 0.0702 N 0 0 0 0 0 0 2.3564 -4.0514 -0.1647 C 0 0 0 0 0 0 1.0798 -4.4508 -0.4675 C 0 0 0 0 0 0 -0.0379 -3.1151 -0.4646 S 0 0 0 0 0 0 3.5820 -4.9106 -0.0803 C 0 0 0 0 0 0 4.4826 -4.7399 -1.3112 C 0 0 0 0 0 0 5.6794 -5.5806 -1.2082 N 0 0 1 0 0 0 6.6325 -5.8420 -2.6086 S 0 0 0 0 0 0 7.7217 -6.7413 -2.2050 O 0 0 0 0 0 0 5.7137 -6.1964 -3.7000 O 0 0 0 0 0 0 7.3180 -4.2162 -2.9171 C 0 0 0 0 0 0 6.6646 -3.3397 -3.8023 C 0 0 0 0 0 0 7.1927 -2.0529 -4.0215 C 0 0 0 0 0 0 8.3703 -1.6422 -3.3598 C 0 0 0 0 0 0 9.0304 -2.5338 -2.4741 C 0 0 0 0 0 0 8.4959 -3.8215 -2.2559 C 0 0 0 0 0 0 10.2965 -2.1287 -1.7320 C 0 0 0 0 0 0 10.9789 -0.8846 -2.3167 C 0 0 0 0 0 0 9.9579 0.2187 -2.6107 C 0 0 0 0 0 0 8.9181 -0.2492 -3.6381 C 0 0 0 0 0 0 -1.2613 1.8758 0.1966 H 0 0 0 0 0 0 -1.0642 -0.5840 -0.1312 H 0 0 0 0 0 0 3.1997 -0.1449 0.4676 H 0 0 0 0 0 0 0.8080 3.2058 0.6472 H 0 0 0 0 0 0 0.7285 -5.4465 -0.6949 H 0 0 0 0 0 0 4.1399 -4.6631 0.8235 H 0 0 0 0 0 0 3.2972 -5.9587 0.0195 H 0 0 0 0 0 0 3.9272 -5.0103 -2.2110 H 0 0 0 0 0 0 4.7806 -3.6962 -1.4218 H 0 0 0 0 0 0 6.2749 -5.3714 -0.4095 H 0 0 0 0 0 0 5.7634 -3.6600 -4.3051 H 0 0 0 0 0 0 6.6910 -1.3816 -4.7038 H 0 0 0 0 0 0 8.9813 -4.5150 -1.5844 H 0 0 0 0 0 0 10.0237 -1.9380 -0.6933 H 0 0 0 0 0 0 10.9986 -2.9636 -1.7211 H 0 0 0 0 0 0 11.7513 -0.5259 -1.6357 H 0 0 0 0 0 0 11.4854 -1.1534 -3.2448 H 0 0 0 0 0 0 9.4523 0.4893 -1.6826 H 0 0 0 0 0 0 10.4554 1.1215 -2.9663 H 0 0 0 0 0 0 8.0959 0.4662 -3.6829 H 0 0 0 0 0 0 9.3703 -0.2657 -4.6306 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 2 0 0 0 4 30 1 0 0 0 5 6 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 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 13 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 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 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 24 41 1 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04166901 > -28.9288 > 0.000113972 > 1 > 14_S_15_13_37 > 14_S_15_13_37 > ZINC04166901-1494 $$$$ ZINC04168470 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.1448 2.7830 -0.0385 C 0 0 0 0 0 0 4.1803 1.5969 -0.0006 C 0 0 0 0 0 0 2.8666 2.0964 0.2056 O 0 0 0 0 0 0 1.8295 1.1897 0.2812 C 0 0 0 0 0 0 1.9770 -0.2120 0.1481 C 0 0 0 0 0 0 0.8540 -1.0686 0.2243 C 0 0 0 0 0 0 -0.4246 -0.5130 0.4428 C 0 0 0 0 0 0 -0.5795 0.8785 0.5810 C 0 0 0 0 0 0 0.5436 1.7193 0.4963 C 0 0 0 0 0 0 0.4087 3.0676 0.6148 O 0 0 0 0 0 0 1.0068 -2.5838 0.0379 C 0 0 2 0 0 0 0.0053 -3.0033 -0.0798 H 0 0 0 0 0 0 1.6563 -3.3202 1.2456 C 0 0 2 0 0 0 1.0488 -2.9525 2.6187 C 0 0 0 0 0 0 1.9411 -2.9389 3.8593 C 0 0 0 0 0 0 3.3614 -2.4669 3.5342 C 0 0 0 0 0 0 3.9949 -3.3285 2.4371 C 0 0 0 0 0 0 3.1931 -3.2964 1.1477 C 0 0 0 0 0 0 3.7921 -3.2776 0.0203 N 0 0 0 0 0 0 3.0889 -3.2552 -1.1957 C 0 0 0 0 0 0 1.7748 -2.9033 -1.2396 C 0 0 0 0 0 0 1.0354 -2.9000 -2.4926 C 0 0 0 0 0 0 0.3965 -3.8562 -2.9271 O 0 0 0 0 0 0 1.1242 -1.6971 -3.0837 N 0 0 0 0 0 0 0.5378 -1.2434 -4.2936 C 0 0 0 0 0 0 0.2336 -2.1173 -5.3645 C 0 0 0 0 0 0 -0.3187 -1.6156 -6.5577 C 0 0 0 0 0 0 -0.5648 -0.2377 -6.6954 C 0 0 0 0 0 0 -0.2563 0.6394 -5.6393 C 0 0 0 0 0 0 0.2969 0.1454 -4.4390 C 0 0 0 0 0 0 0.6071 1.1165 -3.3109 C 0 0 0 0 0 0 3.9143 -3.6121 -2.4222 C 0 0 0 0 0 0 -0.1589 -2.7565 2.7420 O 0 0 0 0 0 0 5.1152 3.3410 0.8976 H 0 0 0 0 0 0 6.1699 2.4472 -0.1957 H 0 0 0 0 0 0 4.8896 3.4690 -0.8465 H 0 0 0 0 0 0 4.4628 0.9198 0.8074 H 0 0 0 0 0 0 4.2370 1.0487 -0.9425 H 0 0 0 0 0 0 2.9498 -0.6460 -0.0203 H 0 0 0 0 0 0 -1.2948 -1.1510 0.5119 H 0 0 0 0 0 0 -1.5593 1.3009 0.7502 H 0 0 0 0 0 0 1.2688 3.4615 0.5590 H 0 0 0 0 0 0 1.4898 -2.2873 4.6082 H 0 0 0 0 0 0 1.9590 -3.9435 4.2819 H 0 0 0 0 0 0 3.3439 -1.4198 3.2251 H 0 0 0 0 0 0 3.9745 -2.5095 4.4348 H 0 0 0 0 0 0 5.0099 -2.9801 2.2387 H 0 0 0 0 0 0 4.0835 -4.3639 2.7682 H 0 0 0 0 0 0 1.5860 -0.9902 -2.5351 H 0 0 0 0 0 0 0.4231 -3.1782 -5.2909 H 0 0 0 0 0 0 -0.5517 -2.2912 -7.3677 H 0 0 0 0 0 0 -0.9902 0.1465 -7.6114 H 0 0 0 0 0 0 -0.4512 1.6956 -5.7565 H 0 0 0 0 0 0 1.6714 1.1102 -3.0752 H 0 0 0 0 0 0 0.3297 2.1373 -3.5747 H 0 0 0 0 0 0 0.0494 0.8453 -2.4140 H 0 0 0 0 0 0 4.9349 -3.8822 -2.1479 H 0 0 0 0 0 0 3.4759 -4.4628 -2.9457 H 0 0 0 0 0 0 3.9660 -2.7703 -3.1134 H 0 0 0 0 0 0 1.3969 -4.3715 1.1209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 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 60 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 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 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC04168470 > 11_S_21_6_13_12 > 13_S_14_18_11_60 > 25.8791 > 6.80956e-05 > 1 > 11_S_21_6_13_12 > 13_S_14_18_11_60 > 11_S_21_6_13_12 > 13_S_14_18_11_60 > ZINC04168470-1495 $$$$ ZINC04168470 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 5.3857 3.2919 1.4996 C 0 0 0 0 0 0 4.4757 2.1160 1.1412 C 0 0 0 0 0 0 3.2217 2.6339 0.7223 O 0 0 0 0 0 0 2.2181 1.7377 0.4168 C 0 0 0 0 0 0 2.3807 0.3314 0.3748 C 0 0 0 0 0 0 1.2914 -0.5082 0.0481 C 0 0 0 0 0 0 0.0327 0.0616 -0.2380 C 0 0 0 0 0 0 -0.1348 1.4577 -0.2024 C 0 0 0 0 0 0 0.9556 2.2847 0.1186 C 0 0 0 0 0 0 0.8117 3.6371 0.1440 O 0 0 0 0 0 0 1.4789 -2.0251 -0.0395 C 0 0 2 0 0 0 0.4851 -2.4785 -0.0243 H 0 0 0 0 0 0 2.1787 -2.6528 1.1730 C 0 0 0 0 0 0 1.6502 -2.3340 2.5333 C 0 0 0 0 0 0 2.3216 -2.9642 3.7561 C 0 0 0 0 0 0 3.7875 -3.3221 3.4848 C 0 0 0 0 0 0 3.9131 -4.1747 2.2174 C 0 0 0 0 0 0 3.1981 -3.5392 1.0343 C 0 0 0 0 0 0 3.6733 -3.9443 -0.2155 N 0 0 0 0 0 0 3.2221 -3.4814 -1.3125 C 0 0 0 0 0 0 2.1692 -2.3638 -1.3944 C 0 0 1 0 0 0 1.1176 -2.6142 -2.4931 C 0 0 0 0 0 0 0.5122 -3.6845 -2.5338 O 0 0 0 0 0 0 0.9057 -1.5920 -3.3428 N 0 0 0 0 0 0 0.0169 -1.5095 -4.4488 C 0 0 0 0 0 0 -0.4255 -2.6511 -5.1603 C 0 0 0 0 0 0 -1.2842 -2.5141 -6.2667 C 0 0 0 0 0 0 -1.7027 -1.2369 -6.6799 C 0 0 0 0 0 0 -1.2588 -0.0958 -5.9873 C 0 0 0 0 0 0 -0.3983 -0.2234 -4.8762 C 0 0 0 0 0 0 0.0572 1.0311 -4.1486 C 0 0 0 0 0 0 3.7928 -3.9860 -2.6264 C 0 0 0 0 0 0 0.6660 -1.6244 2.7325 O 0 0 0 0 0 0 4.9554 3.8867 2.3056 H 0 0 0 0 0 0 6.3645 2.9421 1.8278 H 0 0 0 0 0 0 5.5343 3.9473 0.6413 H 0 0 0 0 0 0 4.3510 1.4698 2.0119 H 0 0 0 0 0 0 4.9318 1.5301 0.3418 H 0 0 0 0 0 0 3.3355 -0.1244 0.5864 H 0 0 0 0 0 0 -0.8114 -0.5669 -0.4855 H 0 0 0 0 0 0 -1.0986 1.8950 -0.4189 H 0 0 0 0 0 0 1.6338 4.0165 0.4242 H 0 0 0 0 0 0 2.2477 -2.2751 4.5976 H 0 0 0 0 0 0 1.7593 -3.8580 4.0262 H 0 0 0 0 0 0 4.3731 -2.4081 3.3734 H 0 0 0 0 0 0 4.2071 -3.8559 4.3379 H 0 0 0 0 0 0 4.9659 -4.3288 1.9752 H 0 0 0 0 0 0 3.4835 -5.1636 2.3846 H 0 0 0 0 0 0 1.3722 -0.7297 -3.1112 H 0 0 0 0 0 0 -0.1131 -3.6453 -4.8774 H 0 0 0 0 0 0 -1.6198 -3.3924 -6.7987 H 0 0 0 0 0 0 -2.3630 -1.1325 -7.5289 H 0 0 0 0 0 0 -1.5865 0.8801 -6.3155 H 0 0 0 0 0 0 1.1411 1.1349 -4.1995 H 0 0 0 0 0 0 -0.3837 1.9274 -4.5856 H 0 0 0 0 0 0 -0.2429 0.9942 -3.1014 H 0 0 0 0 0 0 4.7720 -4.4400 -2.4705 H 0 0 0 0 0 0 3.1341 -4.7413 -3.0566 H 0 0 0 0 0 0 3.9076 -3.1713 -3.3412 H 0 0 0 0 0 0 2.7538 -1.4948 -1.6986 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 18 2 0 0 0 14 15 1 0 0 0 14 33 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 60 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC04168470 > 11_R_13_6_21_12 > 19.7256 > 6.59253e-05 > 1 > 11_R_13_6_21_12 > 21_S_22_20_11_60 > 11_R_13_6_21_12 > 21_S_22_20_11_60 > ZINC04168470-1496 $$$$ ZINC04168470 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 6.4672 2.1373 2.2527 C 0 0 0 0 0 0 5.2385 1.4045 1.7121 C 0 0 0 0 0 0 4.1206 2.2756 1.8081 O 0 0 0 0 0 0 2.8856 1.7904 1.4286 C 0 0 0 0 0 0 2.6652 0.5145 0.8556 C 0 0 0 0 0 0 1.3628 0.0943 0.4994 C 0 0 0 0 0 0 0.2741 0.9666 0.7188 C 0 0 0 0 0 0 0.4845 2.2388 1.2817 C 0 0 0 0 0 0 1.7846 2.6431 1.6300 C 0 0 0 0 0 0 2.0059 3.8711 2.1724 O 0 0 0 0 0 0 1.1192 -1.2819 -0.1355 C 0 0 2 0 0 0 0.0332 -1.3700 -0.2074 H 0 0 0 0 0 0 1.5652 -2.5028 0.7113 C 0 0 2 0 0 0 1.1040 -2.5090 2.1804 C 0 0 0 0 0 0 1.7946 -3.5205 3.0908 C 0 0 0 0 0 0 3.3308 -3.4519 2.9823 C 0 0 0 0 0 0 3.8360 -3.2081 1.5702 C 0 0 0 0 0 0 3.0640 -2.7785 0.5539 C 0 0 0 0 0 0 3.6990 -2.5382 -0.6666 N 0 0 0 0 0 0 3.1203 -1.9289 -1.6272 C 0 0 0 0 0 0 1.6951 -1.3452 -1.5780 C 0 0 1 0 0 0 0.7897 -2.1685 -2.5173 C 0 0 0 0 0 0 0.3720 -3.2693 -2.1606 O 0 0 0 0 0 0 0.4754 -1.5915 -3.6933 N 0 0 0 0 0 0 -0.3082 -2.1031 -4.7642 C 0 0 0 0 0 0 -0.4720 -3.4905 -4.9961 C 0 0 0 0 0 0 -1.2329 -3.9475 -6.0880 C 0 0 0 0 0 0 -1.8303 -3.0256 -6.9656 C 0 0 0 0 0 0 -1.6628 -1.6454 -6.7520 C 0 0 0 0 0 0 -0.9025 -1.1778 -5.6589 C 0 0 0 0 0 0 -0.7462 0.3204 -5.4578 C 0 0 0 0 0 0 3.8746 -1.6927 -2.9222 C 0 0 0 0 0 0 0.1684 -1.8241 2.5907 O 0 0 0 0 0 0 6.3235 2.4236 3.2947 H 0 0 0 0 0 0 7.3535 1.5051 2.1982 H 0 0 0 0 0 0 6.6655 3.0432 1.6796 H 0 0 0 0 0 0 5.0674 0.4968 2.2936 H 0 0 0 0 0 0 5.4101 1.1180 0.6733 H 0 0 0 0 0 0 3.4921 -0.1541 0.6848 H 0 0 0 0 0 0 -0.7325 0.6640 0.4687 H 0 0 0 0 0 0 -0.3504 2.9022 1.4533 H 0 0 0 0 0 0 2.9312 3.9425 2.3640 H 0 0 0 0 0 0 1.4734 -3.3670 4.1211 H 0 0 0 0 0 0 1.4485 -4.5108 2.7951 H 0 0 0 0 0 0 3.7132 -2.6554 3.6216 H 0 0 0 0 0 0 3.7613 -4.3836 3.3496 H 0 0 0 0 0 0 1.7282 -0.3282 -1.9707 H 0 0 0 0 0 0 4.8954 -3.3569 1.4113 H 0 0 0 0 0 0 0.7834 -0.6411 -3.8142 H 0 0 0 0 0 0 -0.0157 -4.2263 -4.3506 H 0 0 0 0 0 0 -1.3551 -5.0084 -6.2514 H 0 0 0 0 0 0 -2.4150 -3.3774 -7.8034 H 0 0 0 0 0 0 -2.1252 -0.9476 -7.4351 H 0 0 0 0 0 0 0.2982 0.6141 -5.5636 H 0 0 0 0 0 0 -1.3261 0.8817 -6.1911 H 0 0 0 0 0 0 -1.0967 0.6121 -4.4672 H 0 0 0 0 0 0 4.9485 -1.8016 -2.7656 H 0 0 0 0 0 0 3.5670 -2.4185 -3.6754 H 0 0 0 0 0 0 3.6896 -0.6888 -3.3035 H 0 0 0 0 0 0 1.0858 -3.3802 0.2772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 10 42 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 60 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 33 2 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 48 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC04168470 > 11_R_6_21_13_12 > 13_S_14_18_11_60 > 17.3622 > 5.93293e-05 > 1 > 11_R_6_21_13_12 > 13_S_14_18_11_60 > 21_S_22_20_11_47 > 11_R_6_21_13_12 > 13_S_14_18_11_60 > 21_S_22_20_11_47 > ZINC04168470-1497 $$$$ ZINC04168534 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.5960 2.4394 -2.5105 C 0 0 0 0 0 0 -0.6918 2.9754 -1.4192 C 0 0 0 0 0 0 0.7209 2.3711 -1.3623 C 0 0 2 0 0 0 1.2952 2.4220 0.0838 C 0 0 1 0 0 0 2.3832 2.4839 0.0094 H 0 0 0 0 0 0 0.8349 3.6859 0.8115 C 0 0 0 0 0 0 1.7073 4.2259 1.8854 C 0 0 0 0 0 0 1.3269 5.5641 2.5218 C 0 0 0 0 0 0 -0.1957 5.7636 2.5364 C 0 0 0 0 0 0 -0.7918 5.6004 1.1304 C 0 0 0 0 0 0 -0.2992 4.3364 0.4413 C 0 0 0 0 0 0 -1.1152 3.8510 -0.5917 N 0 0 0 0 0 0 2.7268 3.6613 2.2807 O 0 0 0 0 0 0 0.9900 1.1262 0.8345 C 0 0 0 0 0 0 -0.2683 0.9145 1.4383 C 0 0 0 0 0 0 -0.5346 -0.2921 2.1106 C 0 0 0 0 0 0 0.4498 -1.2960 2.1825 C 0 0 0 0 0 0 1.7166 -1.0997 1.5794 C 0 0 0 0 0 0 1.9704 0.1139 0.9100 C 0 0 0 0 0 0 2.7355 -2.0266 1.5948 O 0 0 0 0 0 0 2.5379 -3.2260 2.3285 C 0 0 0 0 0 0 1.6109 3.1406 -2.3615 C 0 0 0 0 0 0 2.1361 4.2023 -2.0286 O 0 0 0 0 0 0 1.7813 2.5669 -3.5659 N 0 0 0 0 0 0 2.5133 3.0468 -4.6738 C 0 0 0 0 0 0 2.5027 2.2790 -5.7678 N 0 0 0 0 0 0 3.2638 2.8843 -6.7661 C 0 0 0 0 0 0 3.4965 2.3834 -8.0649 C 0 0 0 0 0 0 4.2875 3.0910 -8.9918 C 0 0 0 0 0 0 4.8638 4.3236 -8.6303 C 0 0 0 0 0 0 4.6498 4.8497 -7.3421 C 0 0 0 0 0 0 3.8584 4.1353 -6.4239 C 0 0 0 0 0 0 3.4350 4.5592 -4.7680 S 0 0 0 0 0 0 -2.6192 2.7882 -2.3652 H 0 0 0 0 0 0 -1.2568 2.7816 -3.4881 H 0 0 0 0 0 0 -1.6057 1.3496 -2.4991 H 0 0 0 0 0 0 1.7269 5.6043 3.5351 H 0 0 0 0 0 0 1.8088 6.3600 1.9540 H 0 0 0 0 0 0 -0.6496 5.0364 3.2118 H 0 0 0 0 0 0 -0.4416 6.7484 2.9344 H 0 0 0 0 0 0 -1.8815 5.5921 1.1838 H 0 0 0 0 0 0 -0.5153 6.4517 0.5067 H 0 0 0 0 0 0 0.6821 1.3300 -1.6857 H 0 0 0 0 0 0 -1.0367 1.6734 1.3900 H 0 0 0 0 0 0 -1.4978 -0.4482 2.5739 H 0 0 0 0 0 0 0.2081 -2.2077 2.7064 H 0 0 0 0 0 0 2.9394 0.2633 0.4562 H 0 0 0 0 0 0 2.3408 -3.0214 3.3817 H 0 0 0 0 0 0 1.7192 -3.8158 1.9144 H 0 0 0 0 0 0 3.4414 -3.8333 2.2746 H 0 0 0 0 0 0 1.3328 1.6793 -3.7203 H 0 0 0 0 0 0 3.0554 1.4387 -8.3420 H 0 0 0 0 0 0 4.4524 2.6870 -9.9811 H 0 0 0 0 0 0 5.4714 4.8655 -9.3434 H 0 0 0 0 0 0 5.0870 5.7944 -7.0525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 43 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 7 1 0 0 0 6 11 2 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 M END > ZINC04168534 > 4_R_6_14_3_5 > 17.1785 > 5.80084e-05 > 1 > 3_S_22_2_4_43 > 4_R_6_14_3_5 > 3_S_22_2_4_43 > 4_R_6_14_3_5 > ZINC04168534-1498 $$$$ ZINC04168534 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.0060 4.7872 -2.7684 C 0 0 0 0 0 0 -0.3808 4.4164 -1.4309 C 0 0 0 0 0 0 0.9275 4.0725 -1.2564 C 0 0 0 0 0 0 1.4706 3.7653 0.1365 C 0 0 1 0 0 0 2.4754 4.1899 0.1886 H 0 0 0 0 0 0 0.6280 4.5104 1.2110 C 0 0 2 0 0 0 1.0086 4.1710 2.6707 C 0 0 0 0 0 0 -0.0782 4.1130 3.7442 C 0 0 0 0 0 0 -1.4164 3.6231 3.1831 C 0 0 0 0 0 0 -1.8724 4.4867 2.0030 C 0 0 0 0 0 0 -0.8701 4.4668 0.8629 C 0 0 0 0 0 0 -1.2744 4.4395 -0.3476 N 0 0 0 0 0 0 2.1859 4.0381 2.9996 O 0 0 0 0 0 0 1.6013 2.2559 0.3727 C 0 0 0 0 0 0 0.5116 1.3854 0.1504 C 0 0 0 0 0 0 0.6562 0.0024 0.3616 C 0 0 0 0 0 0 1.8881 -0.5238 0.7937 C 0 0 0 0 0 0 2.9918 0.3347 1.0204 C 0 0 0 0 0 0 2.8325 1.7179 0.8056 C 0 0 0 0 0 0 4.2322 -0.0915 1.4417 O 0 0 0 0 0 0 4.4209 -1.4787 1.6760 C 0 0 0 0 0 0 1.8799 4.0605 -2.3615 C 0 0 0 0 0 0 2.8536 4.8076 -2.4323 O 0 0 0 0 0 0 1.5825 3.1091 -3.2614 N 0 0 0 0 0 0 2.2510 2.7892 -4.4617 C 0 0 0 0 0 0 1.7209 1.8072 -5.1985 N 0 0 0 0 0 0 2.4950 1.6149 -6.3406 C 0 0 0 0 0 0 2.2636 0.6694 -7.3627 C 0 0 0 0 0 0 3.1211 0.5699 -8.4763 C 0 0 0 0 0 0 4.2351 1.4237 -8.5864 C 0 0 0 0 0 0 4.4924 2.3775 -7.5833 C 0 0 0 0 0 0 3.6299 2.4689 -6.4753 C 0 0 0 0 0 0 3.7180 3.5589 -5.0950 S 0 0 0 0 0 0 -1.9918 5.2330 -2.6290 H 0 0 0 0 0 0 -0.3933 5.5151 -3.3018 H 0 0 0 0 0 0 -1.1287 3.9054 -3.3975 H 0 0 0 0 0 0 0.2575 3.4542 4.5456 H 0 0 0 0 0 0 -0.1868 5.1078 4.1761 H 0 0 0 0 0 0 -1.3295 2.5799 2.8722 H 0 0 0 0 0 0 -2.1715 3.6462 3.9691 H 0 0 0 0 0 0 -2.8376 4.1298 1.6399 H 0 0 0 0 0 0 -2.0235 5.5193 2.3198 H 0 0 0 0 0 0 0.8949 5.5626 1.1133 H 0 0 0 0 0 0 -0.4419 1.7678 -0.1843 H 0 0 0 0 0 0 -0.1803 -0.6592 0.1898 H 0 0 0 0 0 0 1.9612 -1.5897 0.9436 H 0 0 0 0 0 0 3.6741 2.3718 0.9862 H 0 0 0 0 0 0 3.7561 -1.8445 2.4596 H 0 0 0 0 0 0 4.2652 -2.0611 0.7670 H 0 0 0 0 0 0 5.4452 -1.6511 2.0062 H 0 0 0 0 0 0 0.7752 2.5437 -3.0573 H 0 0 0 0 0 0 1.4099 0.0154 -7.2773 H 0 0 0 0 0 0 2.9236 -0.1628 -9.2464 H 0 0 0 0 0 0 4.8930 1.3457 -9.4421 H 0 0 0 0 0 0 5.3441 3.0383 -7.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 11 1 0 0 0 6 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 M END > ZINC04168534 > 4_S_3_14_6_5 > 6_S_7_11_4_43 > 26.7161 > 0.00010924 > 1 > 4_S_3_14_6_5 > 6_S_7_11_4_43 > 4_S_3_14_6_5 > 6_S_7_11_4_43 > ZINC04168534-1499 $$$$ ZINC04168534 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -1.0310 5.6167 -2.4794 C 0 0 0 0 0 0 -0.6941 4.9491 -1.1549 C 0 0 0 0 0 0 0.1533 3.6635 -1.2067 C 0 0 2 0 0 0 0.8006 3.2949 0.1569 C 0 0 1 0 0 0 1.7233 3.8755 0.2364 H 0 0 0 0 0 0 -0.0694 3.6618 1.3902 C 0 0 1 0 0 0 0.7448 3.8577 2.6891 C 0 0 0 0 0 0 0.0169 4.4563 3.9010 C 0 0 0 0 0 0 -1.4309 4.9261 3.6205 C 0 0 0 0 0 0 -1.6166 5.4333 2.2044 C 0 0 0 0 0 0 -0.9657 4.8812 1.1669 C 0 0 0 0 0 0 -1.1762 5.4446 -0.0878 N 0 0 0 0 0 0 1.9277 3.5347 2.7819 O 0 0 0 0 0 0 1.1643 1.8073 0.1641 C 0 0 0 0 0 0 0.1632 0.8114 0.1579 C 0 0 0 0 0 0 0.5211 -0.5488 0.1303 C 0 0 0 0 0 0 1.8776 -0.9247 0.1053 C 0 0 0 0 0 0 2.8936 0.0624 0.1115 C 0 0 0 0 0 0 2.5213 1.4206 0.1439 C 0 0 0 0 0 0 4.2430 -0.2127 0.0826 O 0 0 0 0 0 0 4.6503 -1.5725 0.0718 C 0 0 0 0 0 0 1.2379 3.7195 -2.3069 C 0 0 0 0 0 0 2.0197 4.6685 -2.3536 O 0 0 0 0 0 0 1.2570 2.6860 -3.1662 N 0 0 0 0 0 0 2.1366 2.4535 -4.2452 C 0 0 0 0 0 0 1.9168 1.3477 -4.9638 N 0 0 0 0 0 0 2.8690 1.2571 -5.9769 C 0 0 0 0 0 0 2.9740 0.2317 -6.9411 C 0 0 0 0 0 0 3.9844 0.2505 -7.9231 C 0 0 0 0 0 0 4.9147 1.3067 -7.9569 C 0 0 0 0 0 0 4.8356 2.3446 -7.0089 C 0 0 0 0 0 0 3.8229 2.3164 -6.0324 C 0 0 0 0 0 0 3.4995 3.4727 -4.7444 S 0 0 0 0 0 0 -1.9130 6.2500 -2.3770 H 0 0 0 0 0 0 -0.2028 6.2459 -2.8073 H 0 0 0 0 0 0 -1.2394 4.8750 -3.2503 H 0 0 0 0 0 0 0.0349 3.7395 4.7218 H 0 0 0 0 0 0 0.6110 5.3108 4.2252 H 0 0 0 0 0 0 -2.1396 4.1161 3.7959 H 0 0 0 0 0 0 -1.6898 5.7263 4.3143 H 0 0 0 0 0 0 -0.5600 2.8830 -1.4708 H 0 0 0 0 0 0 -2.2873 6.2690 2.0568 H 0 0 0 0 0 0 -0.7629 2.8452 1.5847 H 0 0 0 0 0 0 -0.8830 1.0811 0.1721 H 0 0 0 0 0 0 -0.2464 -1.3091 0.1280 H 0 0 0 0 0 0 2.1134 -1.9773 0.0826 H 0 0 0 0 0 0 3.2976 2.1730 0.1520 H 0 0 0 0 0 0 4.3060 -2.0987 0.9631 H 0 0 0 0 0 0 4.2881 -2.0896 -0.8176 H 0 0 0 0 0 0 5.7390 -1.6211 0.0606 H 0 0 0 0 0 0 0.5929 1.9468 -3.0051 H 0 0 0 0 0 0 2.2613 -0.5776 -6.9143 H 0 0 0 0 0 0 4.0456 -0.5467 -8.6508 H 0 0 0 0 0 0 5.6906 1.3194 -8.7112 H 0 0 0 0 0 0 5.5441 3.1602 -7.0230 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 12 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 14 1 0 0 0 6 11 1 0 0 0 6 43 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 13 2 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 42 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 33 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 M END > ZINC04168534 > 4_R_14_3_6_5 > 6_R_7_11_4_43 > 18.5979 > 6.15742e-05 > 1 > 3_S_22_2_4_41 > 4_R_14_3_6_5 > 6_R_7_11_4_43 > 3_S_22_2_4_41 > 4_R_14_3_6_5 > 6_R_7_11_4_43 > ZINC04168534-1500 $$$$ ZINC04169796 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.1640 -10.3077 7.3369 C 0 0 0 0 0 0 3.5048 -8.9237 7.4495 C 0 0 0 0 0 0 3.9681 -8.2010 8.7232 C 0 0 0 0 0 0 3.7682 -8.0689 6.1987 C 0 0 0 0 0 0 3.1687 -8.6992 5.0752 O 0 0 0 0 0 0 3.3001 -8.1018 3.8413 C 0 0 0 0 0 0 2.7098 -8.7613 2.7474 C 0 0 0 0 0 0 2.7939 -8.2229 1.4487 C 0 0 0 0 0 0 3.4712 -7.0065 1.2045 C 0 0 0 0 0 0 4.0628 -6.3488 2.3080 C 0 0 0 0 0 0 3.9817 -6.8831 3.6095 C 0 0 0 0 0 0 3.5564 -6.4406 -0.1612 C 0 0 0 0 0 0 3.0349 -7.0713 -1.2513 N 0 0 0 0 0 0 3.2847 -6.2951 -2.2570 N 0 0 0 0 0 0 3.9368 -5.2257 -1.7500 N 0 0 3 0 0 0 4.1336 -5.2753 -0.4128 N 0 0 0 0 0 0 4.4038 -4.1232 -2.5740 C 0 0 0 0 0 0 3.5141 -2.8790 -2.4712 C 0 0 0 0 0 0 3.1736 -2.3071 -3.5050 O 0 0 0 0 0 0 3.1854 -2.4647 -1.2314 N 0 0 0 0 0 0 2.3731 -1.3712 -0.8242 C 0 0 0 0 0 0 2.0739 -0.2608 -1.6500 C 0 0 0 0 0 0 1.2692 0.7882 -1.1655 C 0 0 0 0 0 0 0.7583 0.7482 0.1444 C 0 0 0 0 0 0 1.0818 -0.3441 0.9895 C 0 0 0 0 0 0 1.8770 -1.3963 0.4970 C 0 0 0 0 0 0 0.6268 -0.4049 2.2874 O 0 0 0 0 0 0 0.1369 0.8306 2.7978 C 0 0 0 0 0 0 -0.7842 1.4882 1.7584 C 0 0 0 0 0 0 -0.0383 1.7810 0.5823 O 0 0 0 0 0 0 3.9469 -10.9215 8.2114 H 0 0 0 0 0 0 3.7989 -10.8469 6.4620 H 0 0 0 0 0 0 5.2475 -10.2266 7.2457 H 0 0 0 0 0 0 2.4266 -9.0713 7.5281 H 0 0 0 0 0 0 3.4676 -7.2386 8.8343 H 0 0 0 0 0 0 3.7440 -8.7897 9.6134 H 0 0 0 0 0 0 5.0429 -8.0174 8.7078 H 0 0 0 0 0 0 4.8425 -7.9520 6.0456 H 0 0 0 0 0 0 3.3350 -7.0763 6.3338 H 0 0 0 0 0 0 2.1860 -9.6924 2.9082 H 0 0 0 0 0 0 2.3293 -8.7541 0.6302 H 0 0 0 0 0 0 4.5903 -5.4185 2.1575 H 0 0 0 0 0 0 4.4518 -6.3371 4.4128 H 0 0 0 0 0 0 4.4472 -4.4538 -3.6126 H 0 0 0 0 0 0 5.4209 -3.8671 -2.2780 H 0 0 0 0 0 0 3.4997 -3.0726 -0.4864 H 0 0 0 0 0 0 2.4503 -0.1866 -2.6591 H 0 0 0 0 0 0 1.0365 1.6263 -1.8055 H 0 0 0 0 0 0 2.1013 -2.2247 1.1524 H 0 0 0 0 0 0 -0.4084 0.6392 3.7220 H 0 0 0 0 0 0 0.9727 1.4867 3.0452 H 0 0 0 0 0 0 -1.6224 0.8343 1.5131 H 0 0 0 0 0 0 -1.2015 2.4152 2.1519 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 16 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 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 30 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04169796 > 30.9167 > 9.09989e-05 > 1 > ZINC04169796-1501 $$$$ ZINC04172377 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.2041 -3.7276 7.3629 C 0 0 0 0 0 0 7.4361 -3.8062 5.8503 C 0 0 0 0 0 0 6.2800 -3.2139 5.0680 C 0 0 0 0 0 0 6.2819 -1.8462 4.7286 C 0 0 0 0 0 0 5.2057 -1.2943 4.0069 C 0 0 0 0 0 0 4.1147 -2.1040 3.6144 C 0 0 0 0 0 0 4.1156 -3.4751 3.9641 C 0 0 0 0 0 0 5.1928 -4.0254 4.6864 C 0 0 0 0 0 0 2.9712 -1.5134 2.8469 C 0 0 0 0 0 0 2.0162 -2.3337 2.2366 N 0 0 0 0 0 0 2.1130 -3.3309 2.3143 H 0 0 0 0 0 0 0.9607 -1.9036 1.5232 C 0 0 0 0 0 0 0.1816 -2.7141 1.0260 O 0 0 0 0 0 0 0.8454 -0.4490 1.4039 C 0 0 0 0 0 0 1.7758 0.3280 2.0035 C 0 0 0 0 0 0 2.8419 -0.2274 2.7163 N 0 0 0 0 0 0 1.7217 1.8351 1.8885 C 0 0 0 0 0 0 0.9519 2.2815 0.6355 C 0 0 0 0 0 0 -0.3499 1.6018 0.5164 N 0 0 0 0 0 0 -0.3238 0.1259 0.6105 C 0 0 0 0 0 0 -1.4853 2.3074 0.2692 C 0 0 0 0 0 0 -1.5188 3.5397 0.2303 O 0 0 0 0 0 0 -2.7522 1.5318 0.0131 C 0 0 0 0 0 0 -3.7619 1.4935 1.0105 C 0 0 0 0 0 0 -4.9526 0.7703 0.7549 C 0 0 0 0 0 0 -5.1328 0.1007 -0.4664 C 0 0 0 0 0 0 -4.1305 0.1399 -1.4493 C 0 0 0 0 0 0 -2.9290 0.8554 -1.2238 C 0 0 0 0 0 0 -1.9127 0.9263 -2.1580 O 0 0 0 0 0 0 -2.0653 0.2344 -3.3886 C 0 0 0 0 0 0 -3.5255 2.1447 2.2058 O 0 0 0 0 0 0 -4.5824 2.2471 3.1483 C 0 0 0 0 0 0 7.0869 -2.6937 7.6891 H 0 0 0 0 0 0 6.3048 -4.2724 7.6518 H 0 0 0 0 0 0 8.0441 -4.1565 7.9094 H 0 0 0 0 0 0 7.5814 -4.8445 5.5492 H 0 0 0 0 0 0 8.3557 -3.2816 5.5874 H 0 0 0 0 0 0 7.1070 -1.2133 5.0228 H 0 0 0 0 0 0 5.2245 -0.2429 3.7559 H 0 0 0 0 0 0 3.2938 -4.1210 3.6954 H 0 0 0 0 0 0 5.1801 -5.0730 4.9517 H 0 0 0 0 0 0 1.2355 2.2286 2.7820 H 0 0 0 0 0 0 2.7329 2.2436 1.8725 H 0 0 0 0 0 0 1.5322 2.0420 -0.2562 H 0 0 0 0 0 0 0.8642 3.3692 0.6480 H 0 0 0 0 0 0 -1.2311 -0.2480 1.0877 H 0 0 0 0 0 0 -0.2981 -0.2909 -0.3970 H 0 0 0 0 0 0 -5.7452 0.7066 1.4843 H 0 0 0 0 0 0 -6.0447 -0.4484 -0.6494 H 0 0 0 0 0 0 -4.3123 -0.3894 -2.3718 H 0 0 0 0 0 0 -2.1766 -0.8393 -3.2314 H 0 0 0 0 0 0 -2.9185 0.6104 -3.9546 H 0 0 0 0 0 0 -1.1744 0.3865 -3.9977 H 0 0 0 0 0 0 -4.8600 1.2690 3.5428 H 0 0 0 0 0 0 -4.2545 2.8592 3.9884 H 0 0 0 0 0 0 -5.4604 2.7275 2.7143 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 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 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04172377 > 29.516 > 6.90517e-05 > 1 > ZINC04172377-1502 $$$$ ZINC04172377 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.3308 -3.2477 7.3541 C 0 0 0 0 0 0 7.3128 -3.8283 5.9362 C 0 0 0 0 0 0 6.1838 -3.2543 5.1026 C 0 0 0 0 0 0 6.3880 -2.0841 4.3427 C 0 0 0 0 0 0 5.3387 -1.5494 3.5694 C 0 0 0 0 0 0 4.0754 -2.1812 3.5534 C 0 0 0 0 0 0 3.8744 -3.3548 4.3119 C 0 0 0 0 0 0 4.9241 -3.8877 5.0854 C 0 0 0 0 0 0 2.9606 -1.6086 2.7453 C 0 0 0 0 0 0 2.1283 -2.4098 2.1435 N 0 0 0 0 0 0 3.4432 0.3863 3.1942 H 0 0 0 0 0 0 1.0598 -1.9116 1.3840 C 0 0 0 0 0 0 0.2822 -2.6720 0.8090 O 0 0 0 0 0 0 0.9048 -0.4500 1.3025 C 0 0 0 0 0 0 1.7893 0.3231 1.9592 C 0 0 0 0 0 0 2.8238 -0.2276 2.6879 N 0 0 0 0 0 0 1.7216 1.8344 1.9223 C 0 0 0 0 0 0 0.9211 2.3311 0.7067 C 0 0 0 0 0 0 -0.3536 1.6087 0.5475 N 0 0 0 0 0 0 -0.2560 0.1333 0.5025 C 0 0 0 0 0 0 -1.5238 2.2836 0.3948 C 0 0 0 0 0 0 -1.6103 3.5101 0.4931 O 0 0 0 0 0 0 -2.7600 1.4849 0.0692 C 0 0 0 0 0 0 -3.7651 1.3182 1.0581 C 0 0 0 0 0 0 -4.9273 0.5745 0.7376 C 0 0 0 0 0 0 -5.0840 0.0100 -0.5387 C 0 0 0 0 0 0 -4.0865 0.1759 -1.5131 C 0 0 0 0 0 0 -2.9134 0.9151 -1.2235 C 0 0 0 0 0 0 -1.9032 1.1087 -2.1467 O 0 0 0 0 0 0 -2.0382 0.5355 -3.4390 C 0 0 0 0 0 0 -3.5514 1.8688 2.3072 O 0 0 0 0 0 0 -4.6032 1.8293 3.2602 C 0 0 0 0 0 0 7.4612 -2.1654 7.3341 H 0 0 0 0 0 0 6.3986 -3.4620 7.8778 H 0 0 0 0 0 0 8.1471 -3.6717 7.9390 H 0 0 0 0 0 0 7.2124 -4.9137 5.9797 H 0 0 0 0 0 0 8.2639 -3.6306 5.4402 H 0 0 0 0 0 0 7.3519 -1.5959 4.3477 H 0 0 0 0 0 0 5.5172 -0.6630 2.9791 H 0 0 0 0 0 0 2.9122 -3.8475 4.3021 H 0 0 0 0 0 0 4.7569 -4.7848 5.6640 H 0 0 0 0 0 0 1.2293 2.1730 2.8353 H 0 0 0 0 0 0 2.7225 2.2674 1.9176 H 0 0 0 0 0 0 1.5015 2.1706 -0.2026 H 0 0 0 0 0 0 0.7925 3.4119 0.7856 H 0 0 0 0 0 0 -1.1620 -0.3289 0.8974 H 0 0 0 0 0 0 -0.1612 -0.1834 -0.5368 H 0 0 0 0 0 0 -5.7153 0.4151 1.4572 H 0 0 0 0 0 0 -5.9742 -0.5560 -0.7708 H 0 0 0 0 0 0 -4.2499 -0.2759 -2.4793 H 0 0 0 0 0 0 -2.1086 -0.5518 -3.3877 H 0 0 0 0 0 0 -2.9086 0.9328 -3.9628 H 0 0 0 0 0 0 -1.1576 0.7799 -4.0330 H 0 0 0 0 0 0 -4.8320 0.8055 3.5585 H 0 0 0 0 0 0 -4.2961 2.3711 4.1547 H 0 0 0 0 0 0 -5.5063 2.3083 2.8794 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 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 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04172377 > 45.2139 > 7.94321e-05 > 1 > ZINC04172377-1503 $$$$ ZINC04172377 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.0863 -3.8291 7.3581 C 0 0 0 0 0 0 7.4383 -3.6486 5.8778 C 0 0 0 0 0 0 6.2738 -3.0924 5.0820 C 0 0 0 0 0 0 6.1101 -1.6999 4.9438 C 0 0 0 0 0 0 5.0250 -1.1842 4.2075 C 0 0 0 0 0 0 4.0838 -2.0491 3.5976 C 0 0 0 0 0 0 4.2594 -3.4465 3.7470 C 0 0 0 0 0 0 5.3437 -3.9645 4.4828 C 0 0 0 0 0 0 2.9412 -1.5054 2.8226 C 0 0 0 0 0 0 2.0909 -2.3743 2.2775 N 0 0 0 0 0 0 -0.5071 -2.3660 0.5745 H 0 0 0 0 0 0 1.0585 -1.8986 1.5788 C 0 0 0 0 0 0 0.1956 -2.7943 1.0289 O 0 0 0 0 0 0 0.8560 -0.5226 1.4085 C 0 0 0 0 0 0 1.8045 0.3087 2.0189 C 0 0 0 0 0 0 2.8361 -0.1802 2.7175 N 0 0 0 0 0 0 1.7023 1.8116 1.8934 C 0 0 0 0 0 0 0.9234 2.2185 0.6337 C 0 0 0 0 0 0 -0.3751 1.5287 0.5485 N 0 0 0 0 0 0 -0.3195 0.0539 0.6209 C 0 0 0 0 0 0 -1.5302 2.2285 0.3854 C 0 0 0 0 0 0 -1.5767 3.4604 0.3987 O 0 0 0 0 0 0 -2.7986 1.4462 0.1568 C 0 0 0 0 0 0 -3.7798 1.3916 1.1814 C 0 0 0 0 0 0 -4.9760 0.6695 0.9498 C 0 0 0 0 0 0 -5.1893 0.0161 -0.2750 C 0 0 0 0 0 0 -4.2148 0.0697 -1.2847 C 0 0 0 0 0 0 -3.0094 0.7857 -1.0834 C 0 0 0 0 0 0 -2.0169 0.8619 -2.0417 O 0 0 0 0 0 0 -2.2872 0.3646 -3.3447 C 0 0 0 0 0 0 -3.5090 2.0240 2.3791 O 0 0 0 0 0 0 -4.5427 2.1233 3.3479 C 0 0 0 0 0 0 6.8058 -2.8789 7.8134 H 0 0 0 0 0 0 6.2497 -4.5175 7.4813 H 0 0 0 0 0 0 7.9335 -4.2295 7.9151 H 0 0 0 0 0 0 7.7442 -4.6036 5.4484 H 0 0 0 0 0 0 8.2949 -2.9808 5.7770 H 0 0 0 0 0 0 6.8137 -1.0207 5.4030 H 0 0 0 0 0 0 4.9159 -0.1137 4.1126 H 0 0 0 0 0 0 3.5562 -4.1308 3.2944 H 0 0 0 0 0 0 5.4549 -5.0343 4.5855 H 0 0 0 0 0 0 1.2052 2.1971 2.7839 H 0 0 0 0 0 0 2.7019 2.2475 1.8738 H 0 0 0 0 0 0 1.4987 1.9422 -0.2504 H 0 0 0 0 0 0 0.8357 3.3053 0.6048 H 0 0 0 0 0 0 -1.2217 -0.3405 1.0912 H 0 0 0 0 0 0 -0.2844 -0.3386 -0.3963 H 0 0 0 0 0 0 -5.7478 0.5950 1.7004 H 0 0 0 0 0 0 -6.1059 -0.5316 -0.4395 H 0 0 0 0 0 0 -4.4200 -0.4502 -2.2080 H 0 0 0 0 0 0 -2.4246 -0.7173 -3.3378 H 0 0 0 0 0 0 -3.1673 0.8401 -3.7803 H 0 0 0 0 0 0 -1.4402 0.5836 -3.9948 H 0 0 0 0 0 0 -4.8156 1.1433 3.7410 H 0 0 0 0 0 0 -4.1920 2.7268 4.1851 H 0 0 0 0 0 0 -5.4288 2.6113 2.9394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 9 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 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04172377 > -52.0656 > 6.19145e-05 > 1 > ZINC04172377-1504 $$$$ ZINC04172756 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.9842 -7.6394 -6.6702 C 0 0 0 0 0 0 1.4392 -7.7874 -5.2457 C 0 0 0 0 0 0 1.6228 -6.5198 -4.4339 C 0 0 0 0 0 0 0.6177 -5.5321 -4.4267 C 0 0 0 0 0 0 0.7890 -4.3532 -3.6754 C 0 0 0 0 0 0 1.9701 -4.1459 -2.9262 C 0 0 0 0 0 0 2.9746 -5.1421 -2.9353 C 0 0 0 0 0 0 2.8012 -6.3211 -3.6868 C 0 0 0 0 0 0 2.1499 -2.8901 -2.1299 C 0 0 0 0 0 0 3.4078 -2.5282 -1.6367 N 0 0 0 0 0 0 4.1941 -3.1227 -1.8321 H 0 0 0 0 0 0 3.6741 -1.4271 -0.9125 C 0 0 0 0 0 0 4.8202 -1.2082 -0.5265 O 0 0 0 0 0 0 2.5202 -0.5641 -0.6537 C 0 0 0 0 0 0 1.3123 -0.9212 -1.1531 C 0 0 0 0 0 0 1.1490 -2.0983 -1.8884 N 0 0 0 0 0 0 0.0744 -0.0691 -0.9266 C 0 0 0 0 0 0 0.2908 1.0370 0.1259 C 0 0 0 0 0 0 1.6057 1.6680 -0.0547 N 0 0 0 0 0 0 2.7202 0.7219 0.1412 C 0 0 0 0 0 0 1.7291 2.9900 -0.3429 C 0 0 0 0 0 0 0.7920 3.7830 -0.2328 O 0 0 0 0 0 0 3.0624 3.5146 -0.8093 C 0 0 0 0 0 0 3.6365 4.6009 -0.1130 C 0 0 0 0 0 0 4.8718 5.1401 -0.5142 C 0 0 0 0 0 0 5.5361 4.6035 -1.6300 C 0 0 0 0 0 0 4.9613 3.5392 -2.3494 C 0 0 0 0 0 0 3.7152 2.9861 -1.9566 C 0 0 0 0 0 0 3.1013 1.9601 -2.6483 O 0 0 0 0 0 0 3.8421 1.2740 -3.6461 C 0 0 0 0 0 0 1.4758 -6.8357 -7.2037 H 0 0 0 0 0 0 3.0506 -7.4123 -6.6619 H 0 0 0 0 0 0 1.8433 -8.5585 -7.2392 H 0 0 0 0 0 0 1.9380 -8.6153 -4.7402 H 0 0 0 0 0 0 0.3796 -8.0448 -5.2778 H 0 0 0 0 0 0 -0.2888 -5.6734 -4.9980 H 0 0 0 0 0 0 0.0072 -3.6064 -3.6813 H 0 0 0 0 0 0 3.8832 -5.0245 -2.3647 H 0 0 0 0 0 0 3.5760 -7.0746 -3.6875 H 0 0 0 0 0 0 -0.7655 -0.7033 -0.6408 H 0 0 0 0 0 0 -0.1884 0.3882 -1.8814 H 0 0 0 0 0 0 -0.5360 1.7480 0.0816 H 0 0 0 0 0 0 0.2562 0.6044 1.1265 H 0 0 0 0 0 0 2.7722 0.4607 1.1982 H 0 0 0 0 0 0 3.6950 1.1445 -0.0970 H 0 0 0 0 0 0 3.1208 5.0216 0.7390 H 0 0 0 0 0 0 5.3048 5.9669 0.0306 H 0 0 0 0 0 0 6.4837 5.0169 -1.9435 H 0 0 0 0 0 0 5.4961 3.1712 -3.2110 H 0 0 0 0 0 0 4.7774 0.8780 -3.2475 H 0 0 0 0 0 0 3.2557 0.4291 -4.0072 H 0 0 0 0 0 0 4.0531 1.9189 -4.4999 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 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 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04172756 > 19.5467 > 0.000100195 > 1 > ZINC04172756-1505 $$$$ ZINC04172756 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.8825 -7.4213 -6.7706 C 0 0 0 0 0 0 1.5861 -7.6746 -5.2887 C 0 0 0 0 0 0 1.7462 -6.4179 -4.4557 C 0 0 0 0 0 0 0.6511 -5.5538 -4.2581 C 0 0 0 0 0 0 0.8022 -4.3842 -3.4870 C 0 0 0 0 0 0 2.0492 -4.0558 -2.9011 C 0 0 0 0 0 0 3.1419 -4.9323 -3.1101 C 0 0 0 0 0 0 2.9931 -6.1025 -3.8807 C 0 0 0 0 0 0 2.2080 -2.8234 -2.0906 C 0 0 0 0 0 0 3.4129 -2.5646 -1.5844 N 0 0 0 0 0 0 4.8314 -0.3942 0.1244 H 0 0 0 0 0 0 3.5715 -1.4589 -0.8549 C 0 0 0 0 0 0 4.8087 -1.2046 -0.3514 O 0 0 0 0 0 0 2.5101 -0.5751 -0.6211 C 0 0 0 0 0 0 1.2809 -0.9320 -1.1984 C 0 0 0 0 0 0 1.1366 -2.0476 -1.9235 N 0 0 0 0 0 0 0.0535 -0.0509 -1.0407 C 0 0 0 0 0 0 0.2256 1.0236 0.0510 C 0 0 0 0 0 0 1.5444 1.6591 -0.0676 N 0 0 0 0 0 0 2.6457 0.7132 0.1866 C 0 0 0 0 0 0 1.6765 2.9684 -0.4100 C 0 0 0 0 0 0 0.7351 3.7619 -0.3680 O 0 0 0 0 0 0 3.0258 3.4678 -0.8568 C 0 0 0 0 0 0 3.5900 4.5759 -0.1878 C 0 0 0 0 0 0 4.8429 5.0854 -0.5737 C 0 0 0 0 0 0 5.5342 4.4971 -1.6466 C 0 0 0 0 0 0 4.9693 3.4102 -2.3399 C 0 0 0 0 0 0 3.7064 2.8872 -1.9619 C 0 0 0 0 0 0 3.0999 1.8412 -2.6285 O 0 0 0 0 0 0 3.8603 1.0980 -3.5708 C 0 0 0 0 0 0 1.2083 -6.6700 -7.1828 H 0 0 0 0 0 0 2.9037 -7.0658 -6.9112 H 0 0 0 0 0 0 1.7630 -8.3340 -7.3543 H 0 0 0 0 0 0 2.2503 -8.4492 -4.9030 H 0 0 0 0 0 0 0.5714 -8.0573 -5.1717 H 0 0 0 0 0 0 -0.3089 -5.7821 -4.6980 H 0 0 0 0 0 0 -0.0488 -3.7339 -3.3468 H 0 0 0 0 0 0 4.1058 -4.7074 -2.6766 H 0 0 0 0 0 0 3.8420 -6.7544 -4.0286 H 0 0 0 0 0 0 -0.8176 -0.6711 -0.8271 H 0 0 0 0 0 0 -0.1312 0.4304 -2.0017 H 0 0 0 0 0 0 -0.6026 1.7323 0.0076 H 0 0 0 0 0 0 0.1662 0.5532 1.0329 H 0 0 0 0 0 0 2.6240 0.4492 1.2448 H 0 0 0 0 0 0 3.6284 1.1496 0.0184 H 0 0 0 0 0 0 3.0534 5.0383 0.6291 H 0 0 0 0 0 0 5.2681 5.9314 -0.0525 H 0 0 0 0 0 0 6.4939 4.8900 -1.9500 H 0 0 0 0 0 0 5.5225 3.0034 -3.1725 H 0 0 0 0 0 0 4.7785 0.7096 -3.1278 H 0 0 0 0 0 0 3.2736 0.2431 -3.9078 H 0 0 0 0 0 0 4.1043 1.6980 -4.4481 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 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 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04172756 > -61.8554 > 0.000118086 > 1 > ZINC04172756-1506 $$$$ ZINC04172756 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.2425 -7.6296 -6.6158 C 0 0 0 0 0 0 1.3333 -7.5997 -5.3828 C 0 0 0 0 0 0 1.5653 -6.3623 -4.5376 C 0 0 0 0 0 0 0.8352 -5.1831 -4.7923 C 0 0 0 0 0 0 1.0554 -4.0310 -4.0117 C 0 0 0 0 0 0 2.0090 -4.0512 -2.9698 C 0 0 0 0 0 0 2.7448 -5.2303 -2.7222 C 0 0 0 0 0 0 2.5230 -6.3816 -3.5028 C 0 0 0 0 0 0 2.2347 -2.8353 -2.1370 C 0 0 0 0 0 0 3.4399 -2.5510 -1.7325 N 0 0 0 0 0 0 0.2028 -2.3026 -2.0740 H 0 0 0 0 0 0 3.6946 -1.4209 -0.9424 C 0 0 0 0 0 0 4.8342 -1.1607 -0.5595 O 0 0 0 0 0 0 2.5506 -0.5624 -0.5959 C 0 0 0 0 0 0 1.3258 -0.9171 -1.0339 C 0 0 0 0 0 0 1.1385 -2.0563 -1.7894 N 0 0 0 0 0 0 0.0797 -0.0995 -0.7315 C 0 0 0 0 0 0 0.3442 1.0241 0.2934 C 0 0 0 0 0 0 1.6477 1.6557 0.0410 N 0 0 0 0 0 0 2.7728 0.7158 0.2057 C 0 0 0 0 0 0 1.7501 2.9636 -0.3119 C 0 0 0 0 0 0 0.8142 3.7568 -0.1939 O 0 0 0 0 0 0 3.0559 3.4682 -0.8686 C 0 0 0 0 0 0 3.6698 4.5754 -0.2428 C 0 0 0 0 0 0 4.8840 5.0930 -0.7282 C 0 0 0 0 0 0 5.4861 4.5135 -1.8580 C 0 0 0 0 0 0 4.8698 3.4276 -2.5075 C 0 0 0 0 0 0 3.6447 2.8958 -2.0294 C 0 0 0 0 0 0 2.9902 1.8520 -2.6536 O 0 0 0 0 0 0 3.6935 1.0979 -3.6309 C 0 0 0 0 0 0 2.0677 -6.7633 -7.2544 H 0 0 0 0 0 0 3.2943 -7.6245 -6.3281 H 0 0 0 0 0 0 2.0638 -8.5250 -7.2113 H 0 0 0 0 0 0 1.5028 -8.4888 -4.7740 H 0 0 0 0 0 0 0.2874 -7.6357 -5.6902 H 0 0 0 0 0 0 0.1101 -5.1569 -5.5929 H 0 0 0 0 0 0 0.5006 -3.1311 -4.2317 H 0 0 0 0 0 0 3.4823 -5.2525 -1.9320 H 0 0 0 0 0 0 3.0949 -7.2770 -3.3059 H 0 0 0 0 0 0 -0.7274 -0.7454 -0.3839 H 0 0 0 0 0 0 -0.2529 0.3520 -1.6675 H 0 0 0 0 0 0 -0.4852 1.7335 0.2834 H 0 0 0 0 0 0 0.3621 0.6058 1.3005 H 0 0 0 0 0 0 2.8533 0.4467 1.2590 H 0 0 0 0 0 0 3.7367 1.1500 -0.0551 H 0 0 0 0 0 0 3.2021 5.0285 0.6202 H 0 0 0 0 0 0 5.3486 5.9362 -0.2373 H 0 0 0 0 0 0 6.4169 4.9103 -2.2362 H 0 0 0 0 0 0 5.3550 3.0267 -3.3839 H 0 0 0 0 0 0 4.6418 0.7235 -3.2423 H 0 0 0 0 0 0 3.0933 0.2333 -3.9148 H 0 0 0 0 0 0 3.8753 1.6846 -4.5319 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 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 20 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04172756 > 34.6783 > 0.00012794 > 1 > ZINC04172756-1507 $$$$ ZINC04174138 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.9169 5.8922 2.3573 C 0 0 0 0 0 0 2.3339 4.4747 2.3750 C 0 0 0 0 0 0 1.2163 4.3719 1.4244 N 0 0 0 0 0 0 -0.1469 4.5384 1.9563 C 0 0 0 0 0 0 -0.6147 3.3120 2.7560 C 0 0 0 0 0 0 1.4848 3.7763 -0.1838 S 0 0 0 0 0 0 2.8818 4.0766 -0.5312 O 0 0 0 0 0 0 0.3784 4.2570 -1.0246 O 0 0 0 0 0 0 1.3273 2.0014 0.0088 C 0 0 0 0 0 0 0.1188 1.3626 -0.3282 C 0 0 0 0 0 0 -0.0020 -0.0323 -0.1649 C 0 0 0 0 0 0 1.0868 -0.7955 0.3156 C 0 0 0 0 0 0 2.2963 -0.1405 0.6551 C 0 0 0 0 0 0 2.4173 1.2553 0.4960 C 0 0 0 0 0 0 0.9296 -2.2789 0.4983 C 0 0 0 0 0 0 -0.1580 -2.7504 0.8226 O 0 0 0 0 0 0 2.0240 -2.9964 0.2113 N 0 0 0 0 0 0 2.1983 -4.3905 0.3107 C 0 0 0 0 0 0 3.3834 -4.9030 -0.0199 N 0 0 0 0 0 0 3.4263 -6.2966 0.1265 C 0 0 0 0 0 0 2.2381 -6.8141 0.5822 C 0 0 0 0 0 0 1.0250 -5.5908 0.8432 S 0 0 0 0 0 0 4.6461 -7.0232 -0.1954 C 0 0 0 0 0 0 5.8621 -6.6014 -0.6539 C 0 0 0 0 0 0 6.6638 -7.7699 -0.7831 C 0 0 0 0 0 0 5.8774 -8.8189 -0.3938 C 0 0 0 0 0 0 4.6408 -8.3760 -0.0317 O 0 0 0 0 0 0 6.0988 -10.2887 -0.2928 C 0 0 0 0 0 0 3.7546 5.9782 3.0494 H 0 0 0 0 0 0 3.2814 6.1532 1.3628 H 0 0 0 0 0 0 2.1699 6.6327 2.6435 H 0 0 0 0 0 0 2.0076 4.2187 3.3824 H 0 0 0 0 0 0 3.1080 3.7556 2.1063 H 0 0 0 0 0 0 -0.1774 5.4288 2.5852 H 0 0 0 0 0 0 -0.8369 4.7299 1.1333 H 0 0 0 0 0 0 0.0161 3.1218 3.6235 H 0 0 0 0 0 0 -1.6304 3.4627 3.1223 H 0 0 0 0 0 0 -0.6232 2.4107 2.1455 H 0 0 0 0 0 0 -0.7098 1.9476 -0.7011 H 0 0 0 0 0 0 -0.9350 -0.5211 -0.4120 H 0 0 0 0 0 0 3.1351 -0.6955 1.0506 H 0 0 0 0 0 0 3.3381 1.7628 0.7446 H 0 0 0 0 0 0 2.8251 -2.4837 -0.1138 H 0 0 0 0 0 0 2.0141 -7.8516 0.7766 H 0 0 0 0 0 0 6.1307 -5.5773 -0.8672 H 0 0 0 0 0 0 7.6884 -7.8343 -1.1196 H 0 0 0 0 0 0 5.3993 -10.8288 -0.9308 H 0 0 0 0 0 0 7.1105 -10.5535 -0.5999 H 0 0 0 0 0 0 5.9559 -10.6308 0.7323 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04174138 > -19.894 > 9.94835e-05 > 1 > ZINC04174138-1508 $$$$ ZINC04174144 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -0.3084 1.0848 0.1796 C 0 0 0 0 0 0 -1.1035 1.7306 1.2613 C 0 0 0 0 0 0 -1.7859 2.9121 1.3551 C 0 0 0 0 0 0 -2.3426 2.9480 2.6641 C 0 0 0 0 0 0 -1.9591 1.7863 3.2725 C 0 0 0 0 0 0 -1.2014 1.0324 2.4273 O 0 0 0 0 0 0 -2.2182 1.2581 4.6042 C 0 0 0 0 0 0 -1.7886 0.0639 5.1303 C 0 0 0 0 0 0 -2.3258 -0.1837 6.7693 S 0 0 0 0 0 0 -3.1355 1.3776 6.6825 C 0 0 0 0 0 0 -2.9878 1.9985 5.5124 N 0 0 0 0 0 0 -3.8873 2.0182 7.6866 N 0 0 0 0 0 0 -4.1501 1.5817 8.9257 C 0 0 0 0 0 0 -3.8431 0.4755 9.3644 O 0 0 0 0 0 0 -4.9583 2.5299 9.7661 C 0 0 0 0 0 0 -4.7518 3.9296 9.6939 C 0 0 0 0 0 0 -5.5061 4.8019 10.5053 C 0 0 0 0 0 0 -6.4596 4.2777 11.3992 C 0 0 0 0 0 0 -6.6704 2.8885 11.4834 C 0 0 0 0 0 0 -5.9135 2.0174 10.6738 C 0 0 0 0 0 0 -7.4098 5.3887 12.4378 S 0 0 0 0 0 0 -7.3939 6.7263 11.8277 O 0 0 0 0 0 0 -8.6743 4.7301 12.7956 O 0 0 0 0 0 0 -6.4615 5.4803 13.8776 N 0 0 0 0 0 0 -6.4186 4.3633 14.8247 C 0 0 0 0 0 0 -4.9642 4.3022 15.2973 C 0 0 0 0 0 0 -4.4747 5.7401 15.1454 C 0 0 0 0 0 0 -5.2101 6.2395 13.9006 C 0 0 0 0 0 0 -0.7403 0.1222 -0.0944 H 0 0 0 0 0 0 0.7183 0.9155 0.5041 H 0 0 0 0 0 0 -0.2823 1.7102 -0.7128 H 0 0 0 0 0 0 -1.8745 3.6582 0.5787 H 0 0 0 0 0 0 -2.9488 3.7205 3.1137 H 0 0 0 0 0 0 -1.1850 -0.6826 4.6377 H 0 0 0 0 0 0 -4.2665 2.9147 7.4356 H 0 0 0 0 0 0 -4.0086 4.3467 9.0293 H 0 0 0 0 0 0 -5.3581 5.8713 10.4540 H 0 0 0 0 0 0 -7.4102 2.5009 12.1690 H 0 0 0 0 0 0 -6.0686 0.9492 10.7461 H 0 0 0 0 0 0 -7.0994 4.5787 15.6494 H 0 0 0 0 0 0 -6.7409 3.4310 14.3603 H 0 0 0 0 0 0 -4.3909 3.6448 14.6420 H 0 0 0 0 0 0 -4.8679 3.9265 16.3166 H 0 0 0 0 0 0 -3.3905 5.8136 15.0547 H 0 0 0 0 0 0 -4.7797 6.3278 16.0126 H 0 0 0 0 0 0 -4.6351 6.0213 13.0003 H 0 0 0 0 0 0 -5.4103 7.3119 13.9247 H 0 0 0 0 0 0 1 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 33 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 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 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 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 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 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04174144 > -9.19807 > 8.56401e-05 > 1 > ZINC04174144-1509 $$$$ ZINC04181483 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.8667 -5.9118 -5.2466 C 0 0 0 0 0 0 6.6221 -4.6243 -5.9810 C 0 0 0 0 0 0 6.0691 -3.4065 -5.4844 C 0 0 0 0 0 0 6.0966 -2.6072 -6.5916 C 0 0 0 0 0 0 6.6206 -3.2983 -7.6698 N 0 0 0 0 0 0 6.9491 -4.5499 -7.2654 N 0 0 0 0 0 0 6.8518 -2.8925 -9.0128 C 0 0 0 0 0 0 6.0479 -1.9043 -9.6269 C 0 0 0 0 0 0 6.2862 -1.5168 -10.9608 C 0 0 0 0 0 0 7.3263 -2.1154 -11.6947 C 0 0 0 0 0 0 8.1279 -3.1043 -11.0964 C 0 0 0 0 0 0 7.8906 -3.4927 -9.7629 C 0 0 0 0 0 0 7.5535 -1.7423 -12.9754 F 0 0 0 0 0 0 5.6880 -1.3078 -6.6415 O 0 0 0 0 0 0 5.5969 -3.0952 -4.1242 C 0 0 0 0 0 0 5.1408 -1.9567 -3.7850 N 0 0 0 0 0 0 4.7015 -1.7681 -2.4740 C 0 0 0 0 0 0 5.2120 -0.6714 -1.7471 C 0 0 0 0 0 0 4.7841 -0.4281 -0.4270 C 0 0 0 0 0 0 3.8260 -1.2742 0.1621 C 0 0 0 0 0 0 3.3045 -2.3692 -0.5522 C 0 0 0 0 0 0 3.7351 -2.6116 -1.8716 C 0 0 0 0 0 0 3.2728 -0.9617 1.8377 S 0 0 0 0 0 0 4.3195 -0.2024 2.5373 O 0 0 0 0 0 0 2.7587 -2.2206 2.3972 O 0 0 0 0 0 0 1.9175 0.1009 1.6230 N 0 0 0 0 0 0 0.6202 -0.4449 1.1774 C 0 0 0 0 0 0 0.3653 -0.1502 -0.3121 C 0 0 0 0 0 0 0.5094 1.3459 -0.6148 C 0 0 0 0 0 0 1.8946 1.8320 -0.1723 C 0 0 0 0 0 0 2.1444 1.5273 1.3161 C 0 0 0 0 0 0 5.9366 -6.3199 -4.8515 H 0 0 0 0 0 0 7.3060 -6.6682 -5.8983 H 0 0 0 0 0 0 7.5503 -5.7619 -4.4111 H 0 0 0 0 0 0 5.2378 -1.4401 -9.0856 H 0 0 0 0 0 0 5.6705 -0.7610 -11.4250 H 0 0 0 0 0 0 8.9234 -3.5645 -11.6630 H 0 0 0 0 0 0 8.5118 -4.2541 -9.3139 H 0 0 0 0 0 0 5.4013 -1.0860 -5.7627 H 0 0 0 0 0 0 5.6645 -3.9123 -3.3995 H 0 0 0 0 0 0 5.9415 -0.0144 -2.1991 H 0 0 0 0 0 0 5.1789 0.4044 0.1370 H 0 0 0 0 0 0 2.5715 -3.0096 -0.0836 H 0 0 0 0 0 0 3.3121 -3.4434 -2.4162 H 0 0 0 0 0 0 -0.1679 0.0033 1.7836 H 0 0 0 0 0 0 0.5752 -1.5177 1.3691 H 0 0 0 0 0 0 -0.6335 -0.4902 -0.5884 H 0 0 0 0 0 0 1.0603 -0.7175 -0.9307 H 0 0 0 0 0 0 0.3661 1.5316 -1.6797 H 0 0 0 0 0 0 -0.2653 1.9067 -0.0901 H 0 0 0 0 0 0 2.6613 1.3594 -0.7856 H 0 0 0 0 0 0 1.9851 2.9046 -0.3480 H 0 0 0 0 0 0 1.4714 2.1231 1.9338 H 0 0 0 0 0 0 3.1553 1.8198 1.6027 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04181483 > 7.14526 > 6.91624e-05 > 1 > ZINC04181483-1510 $$$$ ZINC04181514 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.9576 -11.4485 0.9891 C 0 0 0 0 0 0 -0.3195 -10.1187 0.6308 C 0 0 0 0 0 0 -0.5575 -8.9941 1.4473 C 0 0 0 0 0 0 0.0227 -7.7499 1.1361 C 0 0 0 0 0 0 0.8481 -7.6086 -0.0006 C 0 0 0 0 0 0 1.0899 -8.7403 -0.8123 C 0 0 0 0 0 0 0.5119 -9.9912 -0.5067 C 0 0 0 0 0 0 0.7950 -11.1808 -1.4064 C 0 0 0 0 0 0 1.4446 -6.3590 -0.3256 N 0 0 0 0 0 0 1.0235 -5.0635 -0.0810 C 0 0 0 0 0 0 1.9229 -4.1689 -0.5874 C 0 0 0 0 0 0 2.9094 -5.0268 -1.1581 C 0 0 0 0 0 0 2.6176 -6.3124 -1.0060 N 0 0 0 0 0 0 4.1730 -4.6533 -1.8793 C 0 0 0 0 0 0 1.8863 -2.6967 -0.5598 C 0 0 0 0 0 0 0.9359 -2.0294 -0.0400 N 0 0 0 0 0 0 1.0039 -0.6345 -0.0489 C 0 0 0 0 0 0 -0.1086 0.0880 -0.5250 C 0 0 0 0 0 0 -0.0950 1.4963 -0.5405 C 0 0 0 0 0 0 1.0245 2.2059 -0.0496 C 0 0 0 0 0 0 2.1425 1.4844 0.4193 C 0 0 0 0 0 0 2.1294 0.0760 0.4334 C 0 0 0 0 0 0 1.0689 3.7092 -0.0854 C 0 0 0 0 0 0 2.0404 4.2560 -0.6066 O 0 0 0 0 0 0 0.0344 4.4044 0.4461 N 0 0 0 0 0 0 -0.9424 3.8788 1.4123 C 0 0 0 0 0 0 -0.8131 4.6342 2.7464 C 0 0 0 0 0 0 -0.9514 6.0322 2.5282 O 0 0 0 0 0 0 0.0445 6.5475 1.6537 C 0 0 0 0 0 0 -0.0800 5.8597 0.2861 C 0 0 0 0 0 0 -0.1358 -4.7415 0.5598 O 0 0 0 0 0 0 -1.6001 -11.7940 0.1790 H 0 0 0 0 0 0 -0.1915 -12.2022 1.1715 H 0 0 0 0 0 0 -1.5684 -11.3679 1.8886 H 0 0 0 0 0 0 -1.1865 -9.0768 2.3215 H 0 0 0 0 0 0 -0.1675 -6.9081 1.7840 H 0 0 0 0 0 0 1.7253 -8.6411 -1.6803 H 0 0 0 0 0 0 -0.1312 -11.5650 -1.8339 H 0 0 0 0 0 0 1.4557 -10.9087 -2.2299 H 0 0 0 0 0 0 1.2765 -11.9797 -0.8424 H 0 0 0 0 0 0 4.8319 -4.0695 -1.2369 H 0 0 0 0 0 0 4.7265 -5.5361 -2.2018 H 0 0 0 0 0 0 3.9556 -4.0597 -2.7671 H 0 0 0 0 0 0 2.7378 -2.1923 -1.0266 H 0 0 0 0 0 0 -0.9766 -0.4404 -0.8928 H 0 0 0 0 0 0 -0.9495 2.0307 -0.9303 H 0 0 0 0 0 0 3.0139 2.0164 0.7748 H 0 0 0 0 0 0 2.9896 -0.4507 0.8206 H 0 0 0 0 0 0 -1.9459 4.0082 1.0055 H 0 0 0 0 0 0 -0.8278 2.8154 1.6176 H 0 0 0 0 0 0 0.1466 4.4229 3.2212 H 0 0 0 0 0 0 -1.5882 4.3075 3.4402 H 0 0 0 0 0 0 1.0386 6.3978 2.0787 H 0 0 0 0 0 0 -0.0990 7.6232 1.5491 H 0 0 0 0 0 0 0.6621 6.2708 -0.4006 H 0 0 0 0 0 0 -1.0512 6.0876 -0.1541 H 0 0 0 0 0 0 -0.1774 -3.7919 0.5693 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04181514 > 29.1622 > 0.000131831 > 1 > ZINC04181514-1511 $$$$ ZINC04183942 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.7228 1.3052 -0.7407 C 0 0 0 0 0 0 -1.5405 2.1087 -0.2396 C 0 0 0 0 0 0 -0.5160 1.4778 0.4953 C 0 0 0 0 0 0 0.5818 2.2262 0.9613 C 0 0 0 0 0 0 0.6589 3.6069 0.6958 C 0 0 0 0 0 0 -0.3650 4.2439 -0.0359 C 0 0 0 0 0 0 -1.4638 3.4917 -0.5020 C 0 0 0 0 0 0 -0.2818 5.7282 -0.3319 C 0 0 0 0 0 0 0.4132 6.0000 -1.6723 C 0 0 0 0 0 0 0.4466 7.4362 -1.9562 N 0 0 2 0 0 0 0.8962 7.9263 -3.5326 S 0 0 0 0 0 0 0.9802 9.3918 -3.5070 O 0 0 0 0 0 0 2.0484 7.1033 -3.9251 O 0 0 0 0 0 0 -0.5225 7.4465 -4.5150 C 0 0 0 0 0 0 -0.3681 6.5435 -5.5869 C 0 0 0 0 0 0 -1.4973 6.1576 -6.3395 C 0 0 0 0 0 0 -2.7656 6.6820 -6.0143 C 0 0 0 0 0 0 -2.9207 7.5733 -4.9325 C 0 0 0 0 0 0 -1.7919 7.9590 -4.1798 C 0 0 0 0 0 0 -4.1995 6.1938 -6.9719 S 0 0 0 0 0 0 -3.9135 4.8965 -7.6016 O 0 0 0 0 0 0 -5.3951 6.3753 -6.1358 O 0 0 0 0 0 0 -4.2623 7.3823 -8.2343 N 0 0 0 0 0 0 -4.7790 8.7350 -7.9455 C 0 0 0 0 0 0 -3.6371 9.7598 -7.8167 C 0 0 0 0 0 0 -2.7207 9.7284 -9.0457 C 0 0 0 0 0 0 -2.1846 8.3074 -9.2568 C 0 0 0 0 0 0 -3.3335 7.2895 -9.3783 C 0 0 0 0 0 0 -3.5278 1.3227 -0.0058 H 0 0 0 0 0 0 -3.1030 1.7144 -1.6772 H 0 0 0 0 0 0 -2.4420 0.2667 -0.9184 H 0 0 0 0 0 0 -0.5673 0.4189 0.7045 H 0 0 0 0 0 0 1.3661 1.7397 1.5228 H 0 0 0 0 0 0 1.5071 4.1715 1.0554 H 0 0 0 0 0 0 -2.2499 3.9759 -1.0639 H 0 0 0 0 0 0 -1.2905 6.1439 -0.3390 H 0 0 0 0 0 0 0.2492 6.2250 0.4811 H 0 0 0 0 0 0 1.4328 5.6104 -1.6657 H 0 0 0 0 0 0 -0.1157 5.4832 -2.4744 H 0 0 0 0 0 0 1.0260 7.9446 -1.2902 H 0 0 0 0 0 0 0.6109 6.1508 -5.8223 H 0 0 0 0 0 0 -1.4017 5.4649 -7.1635 H 0 0 0 0 0 0 -3.9028 7.9540 -4.6910 H 0 0 0 0 0 0 -1.8854 8.6411 -3.3468 H 0 0 0 0 0 0 -5.4487 9.0273 -8.7551 H 0 0 0 0 0 0 -5.3875 8.7226 -7.0404 H 0 0 0 0 0 0 -3.0530 9.5600 -6.9188 H 0 0 0 0 0 0 -4.0536 10.7599 -7.6904 H 0 0 0 0 0 0 -1.8948 10.4292 -8.9194 H 0 0 0 0 0 0 -3.2743 10.0503 -9.9287 H 0 0 0 0 0 0 -1.5291 8.0364 -8.4297 H 0 0 0 0 0 0 -1.5675 8.2738 -10.1555 H 0 0 0 0 0 0 -2.9403 6.2758 -9.4657 H 0 0 0 0 0 0 -3.8963 7.4746 -10.2940 H 0 0 0 0 0 0 1 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 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC04183942 > -9.60898 > 6.75423e-05 > 1 > 10_R_11_9_40 > 10_R_11_9_40 > ZINC04183942-1512 $$$$ ZINC04186531 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2547 -1.8537 12.0904 C 0 0 0 0 0 0 -0.3352 -0.7236 13.1313 C 0 0 0 0 0 0 0.4407 -1.1182 14.3970 C 0 0 0 0 0 0 0.1602 0.6404 12.5975 C 0 0 0 0 0 0 -0.6755 1.1678 11.4803 N 0 0 0 0 0 0 -0.3050 0.9689 10.1709 C 0 0 0 0 0 0 -1.0915 1.5027 9.0803 C 0 0 0 0 0 0 -2.2123 2.1914 9.3912 C 0 0 0 0 0 0 -2.5906 2.3929 10.7737 C 0 0 0 0 0 0 -1.8417 1.8965 11.7735 C 0 0 0 0 0 0 -2.1896 2.0689 13.1130 N 0 0 0 0 0 0 -3.2627 2.7243 13.4328 C 0 0 0 0 0 0 -3.6843 2.9369 14.8073 C 0 0 0 0 0 0 -4.8037 3.6243 15.1059 C 0 0 0 0 0 0 -5.6326 4.1795 14.0634 C 0 0 0 0 0 0 -5.2708 4.0000 12.7830 C 0 0 0 0 0 0 -4.1041 3.2851 12.4179 N 0 0 0 0 0 0 -3.8088 3.1497 11.0861 C 0 0 0 0 0 0 -4.5078 3.6273 10.1890 O 0 0 0 0 0 0 -0.7003 1.2908 7.6680 C 0 0 0 0 0 0 0.2585 0.5859 7.3523 O 0 0 0 0 0 0 -1.4414 1.9507 6.7535 N 0 0 0 0 0 0 -1.3335 1.9237 5.3347 C 0 0 0 0 0 0 -1.8290 3.0370 4.6248 C 0 0 0 0 0 0 -1.7758 3.0632 3.2191 C 0 0 0 0 0 0 -1.2385 1.9739 2.5082 C 0 0 0 0 0 0 -0.7525 0.8393 3.2022 C 0 0 0 0 0 0 -0.8097 0.8250 4.6104 C 0 0 0 0 0 0 -0.2221 -0.2756 2.5912 O 0 0 0 0 0 0 -0.1484 -0.2930 1.1725 C 0 0 0 0 0 0 -0.8582 -1.6426 11.2071 H 0 0 0 0 0 0 0.7706 -2.0421 11.7706 H 0 0 0 0 0 0 -0.6334 -2.7884 12.5083 H 0 0 0 0 0 0 -1.3829 -0.6183 13.4193 H 0 0 0 0 0 0 0.3450 -0.3598 15.1755 H 0 0 0 0 0 0 0.0648 -2.0533 14.8156 H 0 0 0 0 0 0 1.5043 -1.2541 14.1964 H 0 0 0 0 0 0 1.2090 0.5809 12.3120 H 0 0 0 0 0 0 0.1614 1.3646 13.4132 H 0 0 0 0 0 0 1.0422 0.1288 8.9127 H 0 0 0 0 0 0 -2.8675 2.6035 8.6361 H 0 0 0 0 0 0 -3.1062 2.5459 15.6320 H 0 0 0 0 0 0 -5.0878 3.7634 16.1401 H 0 0 0 0 0 0 -6.5311 4.7309 14.3098 H 0 0 0 0 0 0 -5.8644 4.3993 11.9703 H 0 0 0 0 0 0 -2.1335 2.5917 7.1053 H 0 0 0 0 0 0 -2.2483 3.8864 5.1447 H 0 0 0 0 0 0 -2.1500 3.9219 2.6802 H 0 0 0 0 0 0 -1.2158 2.0308 1.4302 H 0 0 0 0 0 0 -0.4485 -0.0591 5.1131 H 0 0 0 0 0 0 0.4816 0.5138 0.7956 H 0 0 0 0 0 0 -1.1386 -0.2205 0.7205 H 0 0 0 0 0 0 0.2934 -1.2346 0.8465 H 0 0 0 0 0 0 0.8199 0.2615 9.9083 N 0 3 0 0 0 0 1.3905 -0.1972 10.6029 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 54 2 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 18 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 40 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04186531 > 91.6165 > 6.41057e-05 > 1 > ZINC04186531-1513 $$$$ ZINC04191411 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 2.3406 0.9355 -0.9417 C 0 0 0 0 0 0 1.1061 1.8045 -0.7448 C 0 0 0 0 0 0 1.1880 3.0147 -0.9321 O 0 0 0 0 0 0 -0.0157 1.1566 -0.3855 N 0 0 0 0 0 0 -1.3131 1.6817 -0.1273 C 0 0 0 0 0 0 -1.5594 3.0445 0.1967 C 0 0 0 0 0 0 -2.8683 3.5061 0.4595 C 0 0 0 0 0 0 -3.9442 2.5944 0.4084 C 0 0 0 0 0 0 -3.6879 1.2613 0.0978 C 0 0 0 0 0 0 -2.3973 0.7754 -0.1675 C 0 0 0 0 0 0 -5.1409 0.3231 0.0798 S 0 0 0 0 0 0 -6.1691 1.7782 0.5046 C 0 0 0 0 0 0 -7.4477 1.9218 0.6770 N 0 0 0 0 0 0 -8.3131 0.8467 0.5444 C 0 0 0 0 0 0 -8.0552 -0.3354 0.3105 O 0 0 0 0 0 0 -9.7395 1.2112 0.8128 C 0 0 0 0 0 0 -10.4154 2.1107 -0.0373 C 0 0 0 0 0 0 -11.7579 2.4561 0.2166 C 0 0 0 0 0 0 -12.4440 1.9057 1.3266 C 0 0 0 0 0 0 -11.7582 1.0058 2.1744 C 0 0 0 0 0 0 -10.4157 0.6611 1.9207 C 0 0 0 0 0 0 -13.8647 2.2493 1.6254 C 0 0 0 0 0 0 -14.4901 1.7907 2.5834 O 0 0 0 0 0 0 -14.3964 3.1132 0.7407 O 0 0 0 0 0 0 -15.7411 3.5280 0.9015 C 0 0 0 0 0 0 -5.2605 2.8462 0.6283 N 0 0 0 0 0 0 -5.7320 4.1953 0.9640 C 0 0 0 0 0 0 -5.9389 5.0241 -0.2382 C 0 0 0 0 0 0 -6.1016 5.6956 -1.2447 C 0 0 0 0 0 0 2.5782 0.3916 -0.0276 H 0 0 0 0 0 0 2.1820 0.2208 -1.7491 H 0 0 0 0 0 0 3.2010 1.5535 -1.2009 H 0 0 0 0 0 0 0.0675 0.1537 -0.3412 H 0 0 0 0 0 0 -0.7533 3.7609 0.2551 H 0 0 0 0 0 0 -3.0234 4.5488 0.6915 H 0 0 0 0 0 0 -2.2560 -0.2686 -0.4043 H 0 0 0 0 0 0 -9.8992 2.5406 -0.8840 H 0 0 0 0 0 0 -12.2498 3.1487 -0.4508 H 0 0 0 0 0 0 -12.2623 0.5742 3.0280 H 0 0 0 0 0 0 -9.9041 -0.0279 2.5776 H 0 0 0 0 0 0 -16.0136 4.2224 0.1071 H 0 0 0 0 0 0 -16.4188 2.6744 0.8564 H 0 0 0 0 0 0 -15.8801 4.0324 1.8587 H 0 0 0 0 0 0 -6.6731 4.1653 1.5148 H 0 0 0 0 0 0 -5.0244 4.7013 1.6197 H 0 0 0 0 0 0 -6.2491 6.2761 -2.1277 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 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 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 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 24 25 1 0 0 0 25 41 1 0 0 0 25 42 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 28 29 3 0 0 0 29 46 1 0 0 0 M END > ZINC04191411 > 14.198 > 8.92161e-05 > 1 > ZINC04191411-1514 $$$$ ZINC04191564 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -13.5428 3.6280 0.4893 C 0 0 0 0 0 0 -12.1384 3.0865 0.6569 C 0 0 0 0 0 0 -11.3526 2.7935 -0.4768 C 0 0 0 0 0 0 -10.0456 2.2920 -0.3201 C 0 0 0 0 0 0 -9.5161 2.0806 0.9705 C 0 0 0 0 0 0 -10.3016 2.3787 2.1036 C 0 0 0 0 0 0 -11.6090 2.8800 1.9475 C 0 0 0 0 0 0 -8.1266 1.5518 1.1364 C 0 0 0 0 0 0 -7.9891 0.4377 1.6448 O 0 0 0 0 0 0 -7.1558 2.4528 0.7276 N 0 0 0 0 0 0 -5.8976 2.1348 0.7518 C 0 0 0 0 0 0 -4.8878 3.0222 0.3446 N 0 0 0 0 0 0 -3.6028 2.5886 0.3648 C 0 0 0 0 0 0 -2.4466 3.2876 -0.0417 C 0 0 0 0 0 0 -1.1888 2.6521 0.0557 C 0 0 0 0 0 0 -1.0729 1.3270 0.5590 C 0 0 0 0 0 0 -2.2405 0.6294 0.9444 C 0 0 0 0 0 0 -3.4777 1.2851 0.8391 C 0 0 0 0 0 0 -5.0173 0.6077 1.2476 S 0 0 0 0 0 0 0.1655 0.6338 0.6591 N 0 0 0 0 0 0 1.4106 1.1353 0.7303 C 0 0 0 0 0 0 1.6837 2.3321 0.7427 O 0 0 0 0 0 0 2.5349 0.1131 0.8240 C 0 0 0 0 0 0 -5.2443 4.3482 -0.1719 C 0 0 0 0 0 0 -5.5086 4.3678 -1.6799 C 0 0 0 0 0 0 -5.1807 3.4388 -2.4201 O 0 0 0 0 0 0 -6.0967 5.5020 -2.0770 O 0 0 0 0 0 0 -6.4222 5.6631 -3.4462 C 0 0 0 0 0 0 -14.1805 3.3185 1.3178 H 0 0 0 0 0 0 -13.5238 4.7174 0.4575 H 0 0 0 0 0 0 -13.9927 3.2640 -0.4348 H 0 0 0 0 0 0 -11.7465 2.9525 -1.4701 H 0 0 0 0 0 0 -9.4445 2.0717 -1.1908 H 0 0 0 0 0 0 -9.9003 2.2215 3.0945 H 0 0 0 0 0 0 -12.2011 3.1047 2.8227 H 0 0 0 0 0 0 -2.5002 4.2910 -0.4347 H 0 0 0 0 0 0 -0.3193 3.2014 -0.2747 H 0 0 0 0 0 0 -2.2000 -0.3830 1.3177 H 0 0 0 0 0 0 0.1023 -0.3686 0.7375 H 0 0 0 0 0 0 2.5185 -0.5568 -0.0356 H 0 0 0 0 0 0 3.5026 0.6157 0.8428 H 0 0 0 0 0 0 2.4422 -0.4768 1.7357 H 0 0 0 0 0 0 -6.1345 4.7208 0.3361 H 0 0 0 0 0 0 -4.4604 5.0678 0.0570 H 0 0 0 0 0 0 -5.5266 5.6159 -4.0672 H 0 0 0 0 0 0 -7.1141 4.8862 -3.7743 H 0 0 0 0 0 0 -6.8969 6.6313 -3.6045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 17 2 0 0 0 16 20 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 40 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 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04191564 > 0.0685221 > 9.36262e-05 > 1 > ZINC04191564-1515 $$$$ ZINC04191566 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.4449 -0.0845 1.0493 C 0 0 0 0 0 0 1.3735 0.9852 0.8893 C 0 0 0 0 0 0 1.7027 2.1678 0.8710 O 0 0 0 0 0 0 0.1086 0.5402 0.7956 N 0 0 0 0 0 0 -1.0916 1.2873 0.6359 C 0 0 0 0 0 0 -1.1291 2.5969 0.0828 C 0 0 0 0 0 0 -2.3514 3.2878 -0.0730 C 0 0 0 0 0 0 -3.5507 2.6607 0.3254 C 0 0 0 0 0 0 -3.5022 1.3708 0.8488 C 0 0 0 0 0 0 -2.3017 0.6609 1.0124 C 0 0 0 0 0 0 -5.0835 0.7830 1.2364 S 0 0 0 0 0 0 -5.8745 2.3309 0.6613 C 0 0 0 0 0 0 -7.1148 2.7064 0.5876 N 0 0 0 0 0 0 -8.1384 1.8679 0.9999 C 0 0 0 0 0 0 -8.0690 0.7792 1.5731 O 0 0 0 0 0 0 -9.4960 2.4516 0.7649 C 0 0 0 0 0 0 -10.3202 2.7962 1.8554 C 0 0 0 0 0 0 -11.5974 3.3498 1.6354 C 0 0 0 0 0 0 -12.0672 3.5682 0.3159 C 0 0 0 0 0 0 -11.2350 3.2223 -0.7674 C 0 0 0 0 0 0 -9.9586 2.6683 -0.5492 C 0 0 0 0 0 0 -13.2989 4.1041 0.0090 O 0 0 0 0 0 0 -14.1617 4.4542 1.0808 C 0 0 0 0 0 0 -4.8121 3.1538 0.2524 N 0 0 0 0 0 0 -5.0899 4.4746 -0.3225 C 0 0 0 0 0 0 -5.3177 4.4484 -1.8363 C 0 0 0 0 0 0 -5.0172 3.4771 -2.5325 O 0 0 0 0 0 0 -5.8430 5.5921 -2.2899 O 0 0 0 0 0 0 -6.1300 5.7149 -3.6717 C 0 0 0 0 0 0 2.4222 -0.7802 0.2106 H 0 0 0 0 0 0 3.4343 0.3730 1.0826 H 0 0 0 0 0 0 2.2974 -0.6398 1.9754 H 0 0 0 0 0 0 -0.0047 -0.4549 0.9044 H 0 0 0 0 0 0 -0.2253 3.0913 -0.2421 H 0 0 0 0 0 0 -2.3452 4.2774 -0.5031 H 0 0 0 0 0 0 -2.3205 -0.3379 1.4221 H 0 0 0 0 0 0 -9.9718 2.6342 2.8653 H 0 0 0 0 0 0 -12.1964 3.5985 2.4975 H 0 0 0 0 0 0 -11.5818 3.3856 -1.7771 H 0 0 0 0 0 0 -9.3313 2.4127 -1.3912 H 0 0 0 0 0 0 -13.7174 5.2222 1.7154 H 0 0 0 0 0 0 -15.0907 4.8571 0.6777 H 0 0 0 0 0 0 -14.4158 3.5845 1.6882 H 0 0 0 0 0 0 -5.9721 4.9094 0.1486 H 0 0 0 0 0 0 -4.2769 5.1637 -0.1012 H 0 0 0 0 0 0 -6.5551 6.6971 -3.8777 H 0 0 0 0 0 0 -5.2240 5.6026 -4.2688 H 0 0 0 0 0 0 -6.8501 4.9586 -3.9869 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 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 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 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 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 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 M END > ZINC04191566 > 1.98116 > 0.000161695 > 1 > ZINC04191566-1516 $$$$ ZINC04196010 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0263 4.4089 -3.3150 C 0 0 0 0 0 0 -4.8223 3.5634 -3.7400 C 0 0 0 0 0 0 -4.2722 2.9282 -2.5990 O 0 0 0 0 0 0 -3.1989 2.1298 -2.7408 C 0 0 0 0 0 0 -2.6551 1.9200 -3.8251 O 0 0 0 0 0 0 -2.8050 1.5873 -1.5091 N 0 0 0 0 0 0 -1.6682 0.6648 -1.4260 C 0 0 0 0 0 0 -0.6616 1.1351 -0.3626 C 0 0 0 0 0 0 -1.3203 1.3398 0.9355 N 0 0 0 0 0 0 -2.4512 2.2804 0.8573 C 0 0 0 0 0 0 -3.4674 1.8516 -0.2205 C 0 0 0 0 0 0 -0.9686 0.6191 2.0313 C 0 0 0 0 0 0 -0.2098 -0.3482 1.9796 O 0 0 0 0 0 0 -1.5118 1.0312 3.3727 C 0 0 0 0 0 0 -1.3442 2.3486 3.8543 C 0 0 0 0 0 0 -1.8318 2.7102 5.1252 C 0 0 0 0 0 0 -2.4764 1.7595 5.9455 C 0 0 0 0 0 0 -2.6279 0.4344 5.4691 C 0 0 0 0 0 0 -2.1377 0.0746 4.1984 C 0 0 0 0 0 0 -2.9508 2.2105 7.2079 N 0 0 0 0 0 0 -3.4352 1.5136 8.2500 C 0 0 0 0 0 0 -3.4613 0.2875 8.3340 O 0 0 0 0 0 0 -3.8686 2.3642 9.4096 C 0 0 0 0 0 0 -4.5179 3.6050 9.2049 C 0 0 0 0 0 0 -4.9268 4.3851 10.3045 C 0 0 0 0 0 0 -4.7021 3.9292 11.6191 C 0 0 0 0 0 0 -4.0699 2.6873 11.8289 C 0 0 0 0 0 0 -3.6621 1.9072 10.7294 C 0 0 0 0 0 0 -5.1411 4.7674 12.8019 C 0 0 0 0 0 0 -6.7964 3.7900 -2.8539 H 0 0 0 0 0 0 -5.7336 5.1744 -2.5961 H 0 0 0 0 0 0 -6.4705 4.9098 -4.1751 H 0 0 0 0 0 0 -4.0674 4.1933 -4.2132 H 0 0 0 0 0 0 -5.1279 2.8125 -4.4703 H 0 0 0 0 0 0 -1.1536 0.5575 -2.3827 H 0 0 0 0 0 0 -2.0429 -0.3280 -1.1732 H 0 0 0 0 0 0 0.1643 0.4233 -0.3080 H 0 0 0 0 0 0 -0.2118 2.0792 -0.6725 H 0 0 0 0 0 0 -2.0591 3.2714 0.6254 H 0 0 0 0 0 0 -2.9942 2.3820 1.7960 H 0 0 0 0 0 0 -4.2515 2.6069 -0.2721 H 0 0 0 0 0 0 -3.9658 0.9327 0.0913 H 0 0 0 0 0 0 -0.8365 3.0853 3.2481 H 0 0 0 0 0 0 -1.6942 3.7257 5.4670 H 0 0 0 0 0 0 -3.1138 -0.3299 6.0567 H 0 0 0 0 0 0 -2.2440 -0.9448 3.8541 H 0 0 0 0 0 0 -2.9012 3.2017 7.3729 H 0 0 0 0 0 0 -4.7226 3.9628 8.2065 H 0 0 0 0 0 0 -5.4209 5.3311 10.1349 H 0 0 0 0 0 0 -3.8982 2.3239 12.8321 H 0 0 0 0 0 0 -3.1852 0.9513 10.8981 H 0 0 0 0 0 0 -4.3329 5.4284 13.1153 H 0 0 0 0 0 0 -6.0073 5.3789 12.5475 H 0 0 0 0 0 0 -5.4145 4.1343 13.6466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 11 42 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 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04196010 > 38.1731 > 7.78379e-05 > 1 > ZINC04196010-1517 $$$$ ZINC04197412 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3982 0.0884 -5.2055 C 0 0 0 0 0 0 1.2354 -0.8994 -5.9066 N 0 0 0 0 0 0 0.9169 -1.2856 -7.1597 C 0 0 0 0 0 0 -0.1409 -1.0072 -7.7261 O 0 0 0 0 0 0 2.0031 -2.0629 -7.8875 C 0 0 2 0 0 0 1.6569 -3.0963 -7.9318 H 0 0 0 0 0 0 3.4276 -1.9880 -6.8029 S 0 0 0 0 0 0 2.4879 -1.3250 -5.4090 C 0 0 0 0 0 0 2.9304 -1.2841 -4.1868 N 0 0 0 0 0 0 2.1313 -0.9820 -3.0843 C 0 0 0 0 0 0 2.3809 0.1909 -2.3451 C 0 0 0 0 0 0 1.5986 0.4971 -1.2156 C 0 0 0 0 0 0 0.5702 -0.3675 -0.7926 C 0 0 0 0 0 0 0.3407 -1.5617 -1.5198 C 0 0 0 0 0 0 1.1220 -1.8690 -2.6504 C 0 0 0 0 0 0 -0.1461 0.0137 0.3205 O 0 0 0 0 0 0 -1.1838 -0.8425 0.7745 C 0 0 0 0 0 0 2.2967 -1.5014 -9.2989 C 0 0 0 0 0 0 2.9571 -2.5236 -10.2232 C 0 0 0 0 0 0 2.6157 -3.7022 -10.1641 O 0 0 0 0 0 0 3.8880 -2.0378 -11.0603 N 0 0 0 0 0 0 4.6952 -2.6925 -12.0284 C 0 0 0 0 0 0 4.6233 -4.0720 -12.3332 C 0 0 0 0 0 0 5.4667 -4.6290 -13.3114 C 0 0 0 0 0 0 6.3958 -3.8164 -14.0024 C 0 0 0 0 0 0 6.4603 -2.4438 -13.6945 C 0 0 0 0 0 0 5.6169 -1.8693 -12.7115 C 0 0 0 0 0 0 5.6343 -0.5306 -12.3673 O 0 0 0 0 0 0 6.5543 0.3209 -13.0359 C 0 0 0 0 0 0 7.2581 -4.2776 -14.9731 O 0 0 0 0 0 0 7.2175 -5.6581 -15.3044 C 0 0 0 0 0 0 1.0025 0.8304 -4.6842 H 0 0 0 0 0 0 -0.2403 0.6553 -5.8849 H 0 0 0 0 0 0 -0.2595 -0.4009 -4.4879 H 0 0 0 0 0 0 3.1706 0.8639 -2.6455 H 0 0 0 0 0 0 1.7914 1.4041 -0.6620 H 0 0 0 0 0 0 -0.4260 -2.2625 -1.2288 H 0 0 0 0 0 0 0.9397 -2.7894 -3.1856 H 0 0 0 0 0 0 -1.9588 -0.9662 0.0169 H 0 0 0 0 0 0 -0.7964 -1.8215 1.0599 H 0 0 0 0 0 0 -1.6519 -0.4042 1.6558 H 0 0 0 0 0 0 1.3692 -1.2049 -9.7908 H 0 0 0 0 0 0 2.9050 -0.5995 -9.2244 H 0 0 0 0 0 0 4.0735 -1.0472 -11.0053 H 0 0 0 0 0 0 3.9297 -4.7301 -11.8341 H 0 0 0 0 0 0 5.3777 -5.6856 -13.5112 H 0 0 0 0 0 0 7.1775 -1.8489 -14.2376 H 0 0 0 0 0 0 6.4473 1.3366 -12.6553 H 0 0 0 0 0 0 7.5853 0.0109 -12.8602 H 0 0 0 0 0 0 6.3631 0.3504 -14.1096 H 0 0 0 0 0 0 6.2399 -5.9464 -15.6931 H 0 0 0 0 0 0 7.9540 -5.8635 -16.0812 H 0 0 0 0 0 0 7.4637 -6.2821 -14.4442 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 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 18 1 0 0 0 7 8 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 35 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04197412 > 5_R_7_3_18_6 > 0.740247 > 0.00017128 > 1 > 5_R_7_3_18_6 > 5_R_7_3_18_6 > ZINC04197412-1518 $$$$ ZINC04225924 3D Structure written by MMmdl. 49 53 0 0 1 0 999 V2000 -2.0242 4.1743 5.0533 C 0 0 0 0 0 0 -1.1663 4.0097 3.8791 N 0 0 0 0 0 0 -1.2943 2.8437 3.0767 C 0 0 0 0 0 0 -0.4923 2.7078 1.9940 C 0 0 0 0 0 0 0.4885 3.7240 1.6170 C 0 0 0 0 0 0 1.2117 3.6286 0.6291 O 0 0 0 0 0 0 0.5186 4.7783 2.4531 N 0 0 0 0 0 0 1.1792 5.5055 2.2381 H 0 0 0 0 0 0 -0.2498 4.9751 3.5563 C 0 0 0 0 0 0 -0.1039 5.9987 4.2213 O 0 0 0 0 0 0 -0.8212 1.5034 1.3745 N 0 0 0 0 0 0 -1.8057 0.9957 2.1590 C 0 0 0 0 0 0 -2.1559 1.7615 3.1931 N 0 0 0 0 0 0 -2.4230 -0.2155 1.8713 N 0 0 0 0 0 0 -1.8308 -1.5443 2.0103 C 0 0 0 0 0 0 -2.8934 -2.5623 1.6103 C 0 0 0 0 0 0 -4.1709 -1.8802 2.0587 C 0 0 0 0 0 0 -3.8698 -0.4040 1.8057 C 0 0 0 0 0 0 -0.2697 0.9609 0.1381 C 0 0 0 0 0 0 -0.9627 1.5606 -1.0903 C 0 0 0 0 0 0 -0.3208 0.8448 -2.6291 S 0 0 0 0 0 0 -1.2929 1.7546 -3.7792 C 0 0 0 0 0 0 -2.2458 2.6569 -3.5024 N 0 0 0 0 0 0 -2.6691 3.0448 -4.7567 C 0 0 0 0 0 0 -3.6478 3.9660 -5.1867 C 0 0 0 0 0 0 -3.8742 4.1654 -6.5682 C 0 0 0 0 0 0 -3.1274 3.4483 -7.5313 C 0 0 0 0 0 0 -2.1452 2.5232 -7.1194 C 0 0 0 0 0 0 -1.9387 2.3428 -5.7422 C 0 0 0 0 0 0 -1.0479 1.5059 -5.1016 O 0 0 0 0 0 0 -1.4204 4.2981 5.9532 H 0 0 0 0 0 0 -2.6528 5.0587 4.9430 H 0 0 0 0 0 0 -2.6810 3.3190 5.2130 H 0 0 0 0 0 0 -0.9220 -1.6747 1.4258 H 0 0 0 0 0 0 -1.5574 -1.6820 3.0578 H 0 0 0 0 0 0 -2.7425 -3.5394 2.0700 H 0 0 0 0 0 0 -2.8979 -2.6910 0.5269 H 0 0 0 0 0 0 -4.3257 -2.0470 3.1257 H 0 0 0 0 0 0 -5.0569 -2.2310 1.5286 H 0 0 0 0 0 0 -4.3839 0.2337 2.5271 H 0 0 0 0 0 0 -4.2089 -0.1108 0.8113 H 0 0 0 0 0 0 -0.3831 -0.1189 0.1230 H 0 0 0 0 0 0 0.8034 1.1486 0.1093 H 0 0 0 0 0 0 -2.0374 1.3792 -1.0399 H 0 0 0 0 0 0 -0.8184 2.6414 -1.1171 H 0 0 0 0 0 0 -4.2168 4.5126 -4.4501 H 0 0 0 0 0 0 -4.6257 4.8734 -6.8919 H 0 0 0 0 0 0 -3.3099 3.6101 -8.5858 H 0 0 0 0 0 0 -1.5619 1.9639 -7.8354 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 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 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 M END > ZINC04225924 > -23.3079 > 8.74051e-05 > 1 > ZINC04225924-1519 $$$$ ZINC04231112 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.7542 0.7681 -5.7675 C 0 0 0 0 0 0 9.0042 1.4555 -4.6253 C 0 0 0 0 0 0 7.6107 1.3404 -4.8737 O 0 0 0 0 0 0 6.7344 1.8769 -3.9559 C 0 0 0 0 0 0 7.1303 2.5706 -2.7829 C 0 0 0 0 0 0 6.1647 3.0865 -1.8952 C 0 0 0 0 0 0 4.7966 2.9129 -2.1764 C 0 0 0 0 0 0 4.3946 2.2320 -3.3379 C 0 0 0 0 0 0 5.3594 1.7134 -4.2219 C 0 0 0 0 0 0 2.9569 2.0842 -3.5575 C 0 0 0 0 0 0 2.0371 2.5501 -2.6821 C 0 0 0 0 0 0 2.4705 3.3017 -1.4890 C 0 0 0 0 0 0 1.7080 3.8260 -0.6837 O 0 0 0 0 0 0 3.8002 3.4168 -1.3068 N 0 0 0 0 0 0 4.0922 3.9255 -0.4884 H 0 0 0 0 0 0 0.5413 2.3817 -2.9477 C 0 0 0 0 0 0 -0.1067 1.3590 -2.0921 N 0 0 0 0 0 0 -0.9111 1.9124 -0.9740 C 0 0 0 0 0 0 -0.4437 1.4438 0.4251 C 0 0 0 0 0 0 -1.2430 2.1533 1.5301 C 0 0 0 0 0 0 -2.7550 1.9350 1.3483 C 0 0 0 0 0 0 -3.2255 2.3877 -0.0447 C 0 0 0 0 0 0 -2.4287 1.6880 -1.1590 C 0 0 0 0 0 0 -0.0225 0.0174 -2.3310 C 0 0 0 0 0 0 -0.5807 -0.8348 -1.6388 O 0 0 0 0 0 0 0.8391 -0.4614 -3.4667 C 0 0 0 0 0 0 2.0610 -1.1199 -3.1865 C 0 0 0 0 0 0 2.8645 -1.5973 -4.1677 N 0 0 0 0 0 0 2.4161 -1.4486 -5.4351 C 0 0 0 0 0 0 1.1840 -0.8187 -5.7207 C 0 0 0 0 0 0 0.3916 -0.3215 -4.7431 N 0 0 0 0 0 0 9.5178 1.2333 -6.7247 H 0 0 0 0 0 0 10.8324 0.8302 -5.6208 H 0 0 0 0 0 0 9.4841 -0.2861 -5.8318 H 0 0 0 0 0 0 9.2966 2.5055 -4.5742 H 0 0 0 0 0 0 9.2634 0.9800 -3.6781 H 0 0 0 0 0 0 8.1712 2.7193 -2.5402 H 0 0 0 0 0 0 6.4836 3.6099 -1.0058 H 0 0 0 0 0 0 5.0513 1.1804 -5.1093 H 0 0 0 0 0 0 2.6473 1.5670 -4.4531 H 0 0 0 0 0 0 0.3778 2.1498 -3.9994 H 0 0 0 0 0 0 0.0670 3.3577 -2.8394 H 0 0 0 0 0 0 -0.7774 2.9940 -0.9586 H 0 0 0 0 0 0 -0.5681 0.3679 0.5454 H 0 0 0 0 0 0 0.6192 1.6483 0.5558 H 0 0 0 0 0 0 -0.9286 1.7877 2.5081 H 0 0 0 0 0 0 -1.0195 3.2212 1.5145 H 0 0 0 0 0 0 -3.3040 2.4756 2.1202 H 0 0 0 0 0 0 -2.9896 0.8785 1.4867 H 0 0 0 0 0 0 -3.1107 3.4687 -0.1354 H 0 0 0 0 0 0 -4.2895 2.1803 -0.1633 H 0 0 0 0 0 0 -2.7482 2.0668 -2.1305 H 0 0 0 0 0 0 -2.6653 0.6235 -1.1494 H 0 0 0 0 0 0 2.4035 -1.2517 -2.1701 H 0 0 0 0 0 0 3.0414 -1.8346 -6.2267 H 0 0 0 0 0 0 0.8370 -0.7104 -6.7378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 M END > ZINC04231112 > 67.0041 > 9.16892e-05 > 1 > ZINC04231112-1520 $$$$ ZINC04231112 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 9.2425 1.4032 -7.0970 C 0 0 0 0 0 0 8.7538 1.5439 -5.6547 C 0 0 0 0 0 0 7.3476 1.7423 -5.6781 O 0 0 0 0 0 0 6.6877 1.8846 -4.4790 C 0 0 0 0 0 0 7.3164 1.8644 -3.2102 C 0 0 0 0 0 0 6.5515 2.0164 -2.0374 C 0 0 0 0 0 0 5.1562 2.1858 -2.0922 C 0 0 0 0 0 0 4.5339 2.2075 -3.3645 C 0 0 0 0 0 0 5.2931 2.0601 -4.5426 C 0 0 0 0 0 0 3.1388 2.3667 -3.4325 C 0 0 0 0 0 0 2.4024 2.4740 -2.2356 C 0 0 0 0 0 0 3.1174 2.4678 -1.0186 C 0 0 0 0 0 0 2.4500 2.5843 0.1587 O 0 0 0 0 0 0 4.4494 2.3250 -0.9536 N 0 0 0 0 0 0 1.5233 2.7018 0.0438 H 0 0 0 0 0 0 0.8774 2.5859 -2.2947 C 0 0 0 0 0 0 0.0656 1.5263 -1.6424 N 0 0 0 0 0 0 -1.2017 2.0461 -1.0710 C 0 0 0 0 0 0 -1.1456 2.2277 0.4636 C 0 0 0 0 0 0 -2.4399 2.8706 0.9897 C 0 0 0 0 0 0 -3.6794 2.0669 0.5624 C 0 0 0 0 0 0 -3.7368 1.8928 -0.9644 C 0 0 0 0 0 0 -2.4517 1.2364 -1.4947 C 0 0 0 0 0 0 0.4446 0.2238 -1.4812 C 0 0 0 0 0 0 -0.0346 -0.5146 -0.6198 O 0 0 0 0 0 0 1.4522 -0.3517 -2.4389 C 0 0 0 0 0 0 2.5994 -1.0162 -1.9395 C 0 0 0 0 0 0 3.5277 -1.5662 -2.7589 N 0 0 0 0 0 0 3.2872 -1.4716 -4.0861 C 0 0 0 0 0 0 2.1305 -0.8359 -4.5906 C 0 0 0 0 0 0 1.2072 -0.2739 -3.7755 N 0 0 0 0 0 0 9.0128 2.2984 -7.6751 H 0 0 0 0 0 0 10.3209 1.2485 -7.1310 H 0 0 0 0 0 0 8.7657 0.5551 -7.5887 H 0 0 0 0 0 0 9.2507 2.3916 -5.1802 H 0 0 0 0 0 0 9.0025 0.6416 -5.0936 H 0 0 0 0 0 0 8.3824 1.7326 -3.1083 H 0 0 0 0 0 0 7.0299 1.9977 -1.0708 H 0 0 0 0 0 0 4.8130 2.0754 -5.5091 H 0 0 0 0 0 0 2.6375 2.3691 -4.3889 H 0 0 0 0 0 0 0.5608 2.6329 -3.3377 H 0 0 0 0 0 0 0.6466 3.5660 -1.8748 H 0 0 0 0 0 0 -1.3764 3.0384 -1.4895 H 0 0 0 0 0 0 -1.0014 1.2671 0.9602 H 0 0 0 0 0 0 -0.2985 2.8517 0.7466 H 0 0 0 0 0 0 -2.4023 2.9418 2.0776 H 0 0 0 0 0 0 -2.5215 3.8931 0.6184 H 0 0 0 0 0 0 -4.5846 2.5633 0.9146 H 0 0 0 0 0 0 -3.6615 1.0864 1.0411 H 0 0 0 0 0 0 -3.8811 2.8635 -1.4407 H 0 0 0 0 0 0 -4.6016 1.2861 -1.2359 H 0 0 0 0 0 0 -2.5006 1.1598 -2.5818 H 0 0 0 0 0 0 -2.4069 0.2147 -1.1162 H 0 0 0 0 0 0 2.7824 -1.0928 -0.8771 H 0 0 0 0 0 0 4.0183 -1.9080 -4.7505 H 0 0 0 0 0 0 1.9503 -0.7742 -5.6537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 M END > ZINC04231112 > 22.8267 > 8.08048e-05 > 1 > ZINC04231112-1521 $$$$ ZINC04231122 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 2.3739 4.6097 1.2468 C 0 0 0 0 0 0 2.3332 3.2335 0.9006 O 0 0 0 0 0 0 1.1248 2.6847 0.5242 C 0 0 0 0 0 0 -0.1025 3.3936 0.5688 C 0 0 0 0 0 0 -1.2954 2.7679 0.1666 C 0 0 0 0 0 0 -2.5881 3.4504 0.1764 C 0 0 0 0 0 0 -3.7222 2.8648 -0.2699 C 0 0 0 0 0 0 -3.6980 1.4589 -0.7156 C 0 0 0 0 0 0 -4.6867 0.8254 -1.0700 O 0 0 0 0 0 0 -2.4955 0.8519 -0.7082 N 0 0 0 0 0 0 -2.4838 -0.1067 -1.0168 H 0 0 0 0 0 0 -1.2765 1.4419 -0.2923 C 0 0 0 0 0 0 -0.0671 0.7235 -0.3355 C 0 0 0 0 0 0 1.1421 1.3414 0.0756 C 0 0 0 0 0 0 2.3663 0.7048 0.0614 O 0 0 0 0 0 0 2.4295 -0.6396 -0.3891 C 0 0 0 0 0 0 -5.0558 3.6110 -0.2477 C 0 0 0 0 0 0 -5.4747 4.1106 -1.5792 N 0 0 0 0 0 0 -6.5019 3.2769 -2.2522 C 0 0 0 0 0 0 -6.0348 2.6842 -3.6032 C 0 0 0 0 0 0 -7.1004 1.7369 -4.1778 C 0 0 0 0 0 0 -8.4563 2.4492 -4.3228 C 0 0 0 0 0 0 -8.9219 3.0503 -2.9853 C 0 0 0 0 0 0 -7.8612 3.9973 -2.3986 C 0 0 0 0 0 0 -4.9859 5.2547 -2.1423 C 0 0 0 0 0 0 -5.3242 5.6661 -3.2528 O 0 0 0 0 0 0 -3.9411 6.0385 -1.3968 C 0 0 0 0 0 0 -2.6082 6.0602 -1.8753 C 0 0 0 0 0 0 -1.6304 6.7645 -1.2545 N 0 0 0 0 0 0 -2.0072 7.4918 -0.1778 C 0 0 0 0 0 0 -3.3418 7.5011 0.2856 C 0 0 0 0 0 0 -4.3121 6.7752 -0.3159 N 0 0 0 0 0 0 2.0235 5.2389 0.4273 H 0 0 0 0 0 0 1.7818 4.8133 2.1399 H 0 0 0 0 0 0 3.4034 4.8945 1.4631 H 0 0 0 0 0 0 -0.1493 4.4183 0.9026 H 0 0 0 0 0 0 -2.6059 4.4641 0.5472 H 0 0 0 0 0 0 -0.0818 -0.2955 -0.6881 H 0 0 0 0 0 0 1.8285 -1.2994 0.2380 H 0 0 0 0 0 0 2.1050 -0.7284 -1.4267 H 0 0 0 0 0 0 3.4614 -0.9866 -0.3368 H 0 0 0 0 0 0 -5.8087 2.9549 0.1907 H 0 0 0 0 0 0 -5.0058 4.4294 0.4690 H 0 0 0 0 0 0 -6.7032 2.4084 -1.6252 H 0 0 0 0 0 0 -5.8387 3.4692 -4.3333 H 0 0 0 0 0 0 -5.0979 2.1419 -3.4732 H 0 0 0 0 0 0 -7.2075 0.8687 -3.5256 H 0 0 0 0 0 0 -6.7745 1.3556 -5.1461 H 0 0 0 0 0 0 -9.2051 1.7502 -4.6971 H 0 0 0 0 0 0 -8.3740 3.2407 -5.0692 H 0 0 0 0 0 0 -9.1290 2.2474 -2.2765 H 0 0 0 0 0 0 -9.8611 3.5865 -3.1257 H 0 0 0 0 0 0 -8.1965 4.3664 -1.4287 H 0 0 0 0 0 0 -7.7692 4.8698 -3.0463 H 0 0 0 0 0 0 -2.3198 5.4930 -2.7487 H 0 0 0 0 0 0 -1.2415 8.0705 0.3175 H 0 0 0 0 0 0 -3.6287 8.0892 1.1450 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 14 2 0 0 0 3 4 1 0 0 0 4 5 2 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 37 1 0 0 0 7 8 1 0 0 0 7 17 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 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 M END > ZINC04231122 > 76.1103 > 7.71516e-05 > 1 > ZINC04231122-1522 $$$$ ZINC04232847 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.5713 1.3548 -3.1734 C 0 0 0 0 0 0 0.4507 2.2519 -2.6664 C 0 0 0 0 0 0 0.6747 3.4438 -2.4778 O 0 0 0 0 0 0 -0.7293 1.6473 -2.4437 N 0 0 0 0 0 0 -1.9517 2.2064 -1.9757 C 0 0 0 0 0 0 -2.2590 3.5934 -2.0437 C 0 0 0 0 0 0 -3.4968 4.0904 -1.5780 C 0 0 0 0 0 0 -4.4415 3.1905 -1.0401 C 0 0 0 0 0 0 -4.1359 1.8321 -0.9982 C 0 0 0 0 0 0 -2.9144 1.3116 -1.4552 C 0 0 0 0 0 0 -5.4468 0.9063 -0.3516 S 0 0 0 0 0 0 -6.4848 2.3990 -0.1344 C 0 0 0 0 0 0 -7.7009 2.5648 0.2875 N 0 0 0 0 0 0 -8.4717 1.4848 0.6897 C 0 0 0 0 0 0 -8.1701 0.2911 0.7426 O 0 0 0 0 0 0 -9.8846 1.8641 1.0063 C 0 0 0 0 0 0 -10.1665 2.7381 2.0751 C 0 0 0 0 0 0 -11.4969 3.0977 2.3677 C 0 0 0 0 0 0 -12.5741 2.5914 1.6008 C 0 0 0 0 0 0 -12.2770 1.7140 0.5298 C 0 0 0 0 0 0 -10.9472 1.3549 0.2340 C 0 0 0 0 0 0 -13.8577 2.9384 1.8842 N 0 0 0 0 0 0 -15.0099 2.2169 1.3494 C 0 0 0 0 0 0 -14.2005 4.0638 2.7503 C 0 0 0 0 0 0 -5.6753 3.4706 -0.5497 N 0 0 0 0 0 0 -6.1889 4.8430 -0.5135 C 0 0 0 0 0 0 -6.9860 5.1975 -1.7751 C 0 0 0 0 0 0 -7.3441 6.5668 -1.7079 O 0 0 0 0 0 0 -8.1395 6.9758 -2.8075 C 0 0 0 0 0 0 1.8072 0.5837 -2.4401 H 0 0 0 0 0 0 1.2882 0.8779 -4.1116 H 0 0 0 0 0 0 2.4741 1.9405 -3.3506 H 0 0 0 0 0 0 -0.7286 0.6496 -2.5828 H 0 0 0 0 0 0 -1.5588 4.3025 -2.4604 H 0 0 0 0 0 0 -3.6969 5.1487 -1.6495 H 0 0 0 0 0 0 -2.7301 0.2490 -1.3997 H 0 0 0 0 0 0 -9.3593 3.1379 2.6714 H 0 0 0 0 0 0 -11.6710 3.7629 3.1989 H 0 0 0 0 0 0 -13.0616 1.3098 -0.0904 H 0 0 0 0 0 0 -10.7437 0.6864 -0.5897 H 0 0 0 0 0 0 -14.8495 1.1391 1.4004 H 0 0 0 0 0 0 -15.9219 2.4295 1.9086 H 0 0 0 0 0 0 -15.1814 2.4913 0.3079 H 0 0 0 0 0 0 -13.5761 4.9296 2.5254 H 0 0 0 0 0 0 -15.2373 4.3777 2.6233 H 0 0 0 0 0 0 -14.0552 3.7967 3.7977 H 0 0 0 0 0 0 -6.8242 4.9802 0.3628 H 0 0 0 0 0 0 -5.3741 5.5518 -0.3751 H 0 0 0 0 0 0 -6.3838 5.0175 -2.6671 H 0 0 0 0 0 0 -7.8787 4.5734 -1.8456 H 0 0 0 0 0 0 -7.6111 6.8372 -3.7516 H 0 0 0 0 0 0 -9.0770 6.4191 -2.8456 H 0 0 0 0 0 0 -8.3822 8.0341 -2.7106 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 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 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 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04232847 > 15.0122 > 0.000108853 > 1 > ZINC04232847-1523 $$$$ ZINC04233328 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.8876 -2.9067 -0.2782 C 0 0 0 0 0 0 -9.0229 -1.7032 0.0708 C 0 0 0 0 0 0 -9.5525 -0.6985 0.5361 O 0 0 0 0 0 0 -7.7085 -1.8335 -0.1793 N 0 0 0 0 0 0 -6.6551 -0.9006 0.0347 C 0 0 0 0 0 0 -6.7498 0.2017 0.9287 C 0 0 0 0 0 0 -5.6642 1.0867 1.1129 C 0 0 0 0 0 0 -4.4671 0.8655 0.3996 C 0 0 0 0 0 0 -4.3816 -0.2269 -0.4600 C 0 0 0 0 0 0 -5.4445 -1.1221 -0.6612 C 0 0 0 0 0 0 -2.8229 -0.3288 -1.2043 S 0 0 0 0 0 0 -2.2281 1.1624 -0.3230 C 0 0 0 0 0 0 -1.0832 1.7738 -0.3160 N 0 0 0 0 0 0 -0.0200 1.3125 -1.0755 C 0 0 0 0 0 0 0.0150 0.3794 -1.8796 O 0 0 0 0 0 0 1.2085 2.1494 -0.9188 C 0 0 0 0 0 0 1.7268 2.8587 -2.0196 C 0 0 0 0 0 0 2.8801 3.6544 -1.8854 C 0 0 0 0 0 0 3.5163 3.7351 -0.6203 C 0 0 0 0 0 0 3.0031 3.0278 0.4970 C 0 0 0 0 0 0 1.8494 2.2389 0.3327 C 0 0 0 0 0 0 3.5584 3.0552 1.7584 O 0 0 0 0 0 0 4.7241 3.8388 1.9645 C 0 0 0 0 0 0 3.3131 4.3099 -3.0181 O 0 0 0 0 0 0 4.4745 5.1211 -2.9250 C 0 0 0 0 0 0 -3.3244 1.5955 0.4451 N 0 0 0 0 0 0 -3.2061 2.7726 1.3099 C 0 0 0 0 0 0 -2.8026 2.4184 2.7279 C 0 0 0 0 0 0 -1.6943 2.8749 3.3302 C 0 0 0 0 0 0 -9.5567 -3.7898 0.2682 H 0 0 0 0 0 0 -10.9279 -2.7149 -0.0129 H 0 0 0 0 0 0 -9.8439 -3.1135 -1.3474 H 0 0 0 0 0 0 -7.4441 -2.6973 -0.6252 H 0 0 0 0 0 0 -7.6500 0.3872 1.4960 H 0 0 0 0 0 0 -5.7679 1.9127 1.7998 H 0 0 0 0 0 0 -5.3237 -1.9534 -1.3398 H 0 0 0 0 0 0 1.2358 2.7929 -2.9800 H 0 0 0 0 0 0 4.3985 4.3414 -0.5064 H 0 0 0 0 0 0 1.4477 1.7007 1.1794 H 0 0 0 0 0 0 5.5519 3.4925 1.3443 H 0 0 0 0 0 0 4.5357 4.8941 1.7627 H 0 0 0 0 0 0 5.0349 3.7533 3.0057 H 0 0 0 0 0 0 4.3345 5.9374 -2.2151 H 0 0 0 0 0 0 5.3480 4.5348 -2.6368 H 0 0 0 0 0 0 4.6822 5.5640 -3.8989 H 0 0 0 0 0 0 -2.4870 3.4816 0.8964 H 0 0 0 0 0 0 -4.1493 3.3173 1.3344 H 0 0 0 0 0 0 -3.4650 1.7569 3.2677 H 0 0 0 0 0 0 -1.4529 2.5933 4.3447 H 0 0 0 0 0 0 -1.0085 3.5338 2.8160 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 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 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 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 24 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04233328 > 15.7502 > 0.000159731 > 1 > ZINC04233328-1524 $$$$ ZINC04233349 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2584 1.0874 -0.9976 C 0 0 0 0 0 0 1.0222 1.9251 -0.7015 C 0 0 0 0 0 0 1.0972 3.1487 -0.7630 O 0 0 0 0 0 0 -0.0939 1.2383 -0.4020 N 0 0 0 0 0 0 -1.3906 1.7289 -0.0803 C 0 0 0 0 0 0 -1.6361 3.0472 0.3935 C 0 0 0 0 0 0 -2.9439 3.4756 0.7126 C 0 0 0 0 0 0 -4.0186 2.5729 0.5673 C 0 0 0 0 0 0 -3.7635 1.2824 0.1100 C 0 0 0 0 0 0 -2.4740 0.8306 -0.2144 C 0 0 0 0 0 0 -5.2173 0.3518 -0.0082 S 0 0 0 0 0 0 -6.2439 1.7530 0.5724 C 0 0 0 0 0 0 -7.5232 1.8826 0.7502 N 0 0 0 0 0 0 -8.3913 0.8331 0.4942 C 0 0 0 0 0 0 -8.1339 -0.3297 0.1773 O 0 0 0 0 0 0 -9.8244 1.1941 0.7315 C 0 0 0 0 0 0 -10.4485 2.1850 -0.0524 C 0 0 0 0 0 0 -11.7961 2.5270 0.1744 C 0 0 0 0 0 0 -12.5497 1.8867 1.1879 C 0 0 0 0 0 0 -11.9102 0.8934 1.9687 C 0 0 0 0 0 0 -10.5620 0.5510 1.7447 C 0 0 0 0 0 0 -13.8505 2.2168 1.4057 N 0 0 0 0 0 0 -14.7537 1.3919 2.2045 C 0 0 0 0 0 0 -14.4631 3.4253 0.8592 C 0 0 0 0 0 0 -5.3330 2.7966 0.8191 N 0 0 0 0 0 0 -5.8069 4.1026 1.2848 C 0 0 0 0 0 0 -6.0478 5.0771 0.1484 C 0 0 0 0 0 0 -7.2272 5.6659 -0.0999 C 0 0 0 0 0 0 2.0960 0.4599 -1.8739 H 0 0 0 0 0 0 3.1141 1.7332 -1.1979 H 0 0 0 0 0 0 2.5059 0.4524 -0.1471 H 0 0 0 0 0 0 -0.0072 0.2365 -0.4636 H 0 0 0 0 0 0 -0.8296 3.7532 0.5270 H 0 0 0 0 0 0 -3.0975 4.4854 1.0612 H 0 0 0 0 0 0 -2.3331 -0.1803 -0.5666 H 0 0 0 0 0 0 -9.8902 2.6873 -0.8291 H 0 0 0 0 0 0 -12.2394 3.2843 -0.4531 H 0 0 0 0 0 0 -12.4378 0.3842 2.7599 H 0 0 0 0 0 0 -10.0933 -0.2075 2.3546 H 0 0 0 0 0 0 -14.5531 1.5275 3.2679 H 0 0 0 0 0 0 -15.8008 1.6383 2.0250 H 0 0 0 0 0 0 -14.6294 0.3356 1.9619 H 0 0 0 0 0 0 -14.6845 3.2943 -0.2007 H 0 0 0 0 0 0 -15.3933 3.6798 1.3687 H 0 0 0 0 0 0 -13.7957 4.2811 0.9691 H 0 0 0 0 0 0 -6.7232 3.9942 1.8675 H 0 0 0 0 0 0 -5.0876 4.5371 1.9782 H 0 0 0 0 0 0 -5.2014 5.2973 -0.4866 H 0 0 0 0 0 0 -7.3449 6.3556 -0.9228 H 0 0 0 0 0 0 -8.0938 5.4639 0.5140 H 0 0 0 0 0 0 1 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 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 25 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 2 0 0 0 12 25 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 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 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04233349 > 18.0213 > 8.73536e-05 > 1 > ZINC04233349-1525 $$$$ ZINC04233631 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.8496 -0.4635 -0.9444 C 0 0 0 0 0 0 0.3603 -0.2551 -0.7068 C 0 0 0 0 0 0 -0.3891 -1.2269 -0.7029 O 0 0 0 0 0 0 -0.0289 1.0143 -0.4970 N 0 0 0 0 0 0 -1.3355 1.5229 -0.2544 C 0 0 0 0 0 0 -1.4301 2.8166 0.3163 C 0 0 0 0 0 0 -2.6843 3.4110 0.5783 C 0 0 0 0 0 0 -3.8619 2.7018 0.2581 C 0 0 0 0 0 0 -3.7576 1.4374 -0.3172 C 0 0 0 0 0 0 -2.5241 0.8234 -0.5879 C 0 0 0 0 0 0 -5.3157 0.7656 -0.6559 S 0 0 0 0 0 0 -6.1745 2.2442 -0.0009 C 0 0 0 0 0 0 -7.4320 2.5520 0.0960 N 0 0 0 0 0 0 -8.4170 1.6815 -0.3431 C 0 0 0 0 0 0 -8.3036 0.5449 -0.8048 O 0 0 0 0 0 0 -9.7965 2.2168 -0.1358 C 0 0 0 0 0 0 -10.2394 3.3353 -0.8688 C 0 0 0 0 0 0 -11.5345 3.8530 -0.6807 C 0 0 0 0 0 0 -12.3926 3.2311 0.2621 C 0 0 0 0 0 0 -11.9578 2.1059 1.0082 C 0 0 0 0 0 0 -10.6571 1.6102 0.7994 C 0 0 0 0 0 0 -12.7273 1.4465 1.9426 O 0 0 0 0 0 0 -14.0492 1.9091 2.1749 C 0 0 0 0 0 0 -11.8786 4.9492 -1.4426 O 0 0 0 0 0 0 -13.1788 5.4971 -1.2860 C 0 0 0 0 0 0 -5.1472 3.1053 0.4290 N 0 0 0 0 0 0 -5.4648 4.4090 1.0245 C 0 0 0 0 0 0 -5.4436 5.4940 0.0258 C 0 0 0 0 0 0 -5.4309 6.3781 -0.8160 C 0 0 0 0 0 0 2.4243 -0.1561 -0.0709 H 0 0 0 0 0 0 2.0585 -1.5171 -1.1334 H 0 0 0 0 0 0 2.1849 0.1081 -1.8097 H 0 0 0 0 0 0 0.7175 1.6898 -0.4631 H 0 0 0 0 0 0 -0.5353 3.3685 0.5657 H 0 0 0 0 0 0 -2.7244 4.3987 1.0117 H 0 0 0 0 0 0 -2.5147 -0.1537 -1.0472 H 0 0 0 0 0 0 -9.5763 3.8052 -1.5811 H 0 0 0 0 0 0 -13.3853 3.6187 0.4144 H 0 0 0 0 0 0 -10.3177 0.7535 1.3638 H 0 0 0 0 0 0 -14.0527 2.9344 2.5473 H 0 0 0 0 0 0 -14.6572 1.8487 1.2713 H 0 0 0 0 0 0 -14.5211 1.2826 2.9316 H 0 0 0 0 0 0 -13.2925 6.3493 -1.9559 H 0 0 0 0 0 0 -13.9509 4.7708 -1.5431 H 0 0 0 0 0 0 -13.3406 5.8545 -0.2682 H 0 0 0 0 0 0 -6.4507 4.4047 1.4915 H 0 0 0 0 0 0 -4.7641 4.6528 1.8220 H 0 0 0 0 0 0 -5.4349 7.1453 -1.5574 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 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 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 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 24 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 3 0 0 0 29 48 1 0 0 0 M END > ZINC04233631 > 12.7832 > 9.7189e-05 > 1 > ZINC04233631-1526 $$$$ ZINC04233639 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 4.7602 3.6113 6.9639 C 0 0 0 0 0 0 3.6882 3.5138 5.8872 C 0 0 0 0 0 0 2.5406 3.8610 6.1496 O 0 0 0 0 0 0 4.0980 3.0552 4.6917 N 0 0 0 0 0 0 3.3453 2.8509 3.5012 C 0 0 0 0 0 0 1.9301 2.7120 3.4799 C 0 0 0 0 0 0 1.2371 2.4942 2.2684 C 0 0 0 0 0 0 1.9661 2.4077 1.0632 C 0 0 0 0 0 0 3.3529 2.5293 1.1004 C 0 0 0 0 0 0 4.0669 2.7458 2.2901 C 0 0 0 0 0 0 4.0466 2.3674 -0.4757 S 0 0 0 0 0 0 2.4054 2.1170 -1.2494 C 0 0 0 0 0 0 2.0443 1.8999 -2.4773 N 0 0 0 0 0 0 2.9818 1.8196 -3.4950 C 0 0 0 0 0 0 4.2043 1.9646 -3.4414 O 0 0 0 0 0 0 2.3623 1.6012 -4.8384 C 0 0 0 0 0 0 1.6923 0.3928 -5.1246 C 0 0 0 0 0 0 1.1015 0.1931 -6.3876 C 0 0 0 0 0 0 1.1729 1.1982 -7.3708 C 0 0 0 0 0 0 1.8646 2.4070 -7.0931 C 0 0 0 0 0 0 2.4429 2.6058 -5.8251 C 0 0 0 0 0 0 1.9765 3.4009 -8.0386 O 0 0 0 0 0 0 1.6849 2.9822 -9.3669 C 0 0 0 0 0 0 0.3893 2.1560 -9.3713 C 0 0 0 0 0 0 0.5724 0.9807 -8.5901 O 0 0 0 0 0 0 1.4833 2.2008 -0.1891 N 0 0 0 0 0 0 0.0439 2.0503 -0.4350 C 0 0 0 0 0 0 -0.4135 0.6655 -0.2156 C 0 0 0 0 0 0 -0.7744 -0.4859 -0.0298 C 0 0 0 0 0 0 5.5389 4.3139 6.6676 H 0 0 0 0 0 0 4.3253 3.9633 7.9000 H 0 0 0 0 0 0 5.2121 2.6365 7.1465 H 0 0 0 0 0 0 5.0872 2.8785 4.6200 H 0 0 0 0 0 0 1.3487 2.7606 4.3888 H 0 0 0 0 0 0 0.1630 2.3892 2.2863 H 0 0 0 0 0 0 5.1428 2.8330 2.2609 H 0 0 0 0 0 0 1.6243 -0.3779 -4.3701 H 0 0 0 0 0 0 0.5822 -0.7291 -6.6016 H 0 0 0 0 0 0 2.9586 3.5311 -5.6136 H 0 0 0 0 0 0 2.5180 2.3999 -9.7634 H 0 0 0 0 0 0 1.5763 3.8636 -9.9989 H 0 0 0 0 0 0 0.1265 1.8661 -10.3886 H 0 0 0 0 0 0 -0.4437 2.7386 -8.9750 H 0 0 0 0 0 0 -0.2190 2.3314 -1.4557 H 0 0 0 0 0 0 -0.5310 2.7145 0.2094 H 0 0 0 0 0 0 -1.0858 -1.4948 0.1241 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 26 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 36 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 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 29 3 0 0 0 29 46 1 0 0 0 M END > ZINC04233639 > 17.5864 > 0.000134545 > 1 > ZINC04233639-1527 $$$$ ZINC04233649 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.3709 0.9440 -0.8200 C 0 0 0 0 0 0 1.1361 1.8145 -0.6319 C 0 0 0 0 0 0 1.2289 3.0288 -0.7842 O 0 0 0 0 0 0 0.0021 1.1636 -0.3192 N 0 0 0 0 0 0 -1.2991 1.6886 -0.0808 C 0 0 0 0 0 0 -1.5478 3.0441 0.2704 C 0 0 0 0 0 0 -2.8610 3.5056 0.5113 C 0 0 0 0 0 0 -3.9391 2.6006 0.4105 C 0 0 0 0 0 0 -3.6807 1.2743 0.0736 C 0 0 0 0 0 0 -2.3859 0.7889 -0.1708 C 0 0 0 0 0 0 -5.1368 0.3440 -0.0043 S 0 0 0 0 0 0 -6.1692 1.7933 0.4297 C 0 0 0 0 0 0 -7.4513 1.9390 0.5723 N 0 0 0 0 0 0 -8.3175 0.8719 0.3914 C 0 0 0 0 0 0 -8.0584 -0.3074 0.1448 O 0 0 0 0 0 0 -9.7499 1.2398 0.6216 C 0 0 0 0 0 0 -10.3906 2.1713 -0.2194 C 0 0 0 0 0 0 -11.7381 2.5188 0.0005 C 0 0 0 0 0 0 -12.4748 1.9431 1.0639 C 0 0 0 0 0 0 -11.8188 1.0089 1.9018 C 0 0 0 0 0 0 -10.4707 0.6614 1.6848 C 0 0 0 0 0 0 -13.7755 2.2783 1.2749 N 0 0 0 0 0 0 -14.6633 1.5023 2.1373 C 0 0 0 0 0 0 -14.4027 3.4445 0.6579 C 0 0 0 0 0 0 -5.2595 2.8534 0.6031 N 0 0 0 0 0 0 -5.7338 4.1963 0.9594 C 0 0 0 0 0 0 -5.9074 5.0546 -0.2272 C 0 0 0 0 0 0 -6.0427 5.7507 -1.2210 C 0 0 0 0 0 0 2.2298 0.2520 -1.6501 H 0 0 0 0 0 0 3.2408 1.5639 -1.0403 H 0 0 0 0 0 0 2.5820 0.3747 0.0851 H 0 0 0 0 0 0 0.0794 0.1594 -0.2995 H 0 0 0 0 0 0 -0.7405 3.7551 0.3669 H 0 0 0 0 0 0 -3.0175 4.5430 0.7650 H 0 0 0 0 0 0 -2.2430 -0.2496 -0.4299 H 0 0 0 0 0 0 -9.8456 2.6241 -1.0349 H 0 0 0 0 0 0 -12.1943 3.2294 -0.6707 H 0 0 0 0 0 0 -12.3332 0.5507 2.7319 H 0 0 0 0 0 0 -9.9892 -0.0513 2.3384 H 0 0 0 0 0 0 -14.4522 1.7102 3.1870 H 0 0 0 0 0 0 -15.7142 1.7288 1.9537 H 0 0 0 0 0 0 -14.5335 0.4330 1.9646 H 0 0 0 0 0 0 -14.6362 3.2428 -0.3882 H 0 0 0 0 0 0 -15.3281 3.7266 1.1614 H 0 0 0 0 0 0 -13.7396 4.3096 0.7028 H 0 0 0 0 0 0 -6.6884 4.1574 1.4858 H 0 0 0 0 0 0 -5.0407 4.6832 1.6444 H 0 0 0 0 0 0 -6.1667 6.3531 -2.0929 H 0 0 0 0 0 0 1 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 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 25 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 2 0 0 0 12 25 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 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 24 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 3 0 0 0 28 48 1 0 0 0 M END > ZINC04233649 > 14.817 > 0.000107564 > 1 > ZINC04233649-1528 $$$$ ZINC04235668 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 11.1319 1.2374 -1.0243 C 0 0 0 0 0 0 10.5884 2.6555 -0.7947 C 0 0 0 0 0 0 11.0506 3.6260 -1.8917 C 0 0 0 0 0 0 9.0724 2.6551 -0.6535 C 0 0 0 0 0 0 8.4729 3.0755 0.5515 C 0 0 0 0 0 0 7.0714 3.0758 0.6869 C 0 0 0 0 0 0 6.2465 2.6520 -0.3759 C 0 0 0 0 0 0 6.8483 2.2368 -1.5875 C 0 0 0 0 0 0 8.2500 2.2374 -1.7213 C 0 0 0 0 0 0 4.8431 2.6914 -0.1636 N 0 0 0 0 0 0 3.8317 2.1447 -0.9332 C 0 0 0 0 0 0 3.9332 1.5102 -1.9824 O 0 0 0 0 0 0 2.6720 2.4251 -0.3364 O 0 0 0 0 0 0 1.4663 1.9200 -0.8939 C 0 0 2 0 0 0 1.4430 2.0574 -1.9764 H 0 0 0 0 0 0 0.2312 2.5787 -0.2924 C 0 0 0 0 0 0 -0.8131 1.6461 -0.5483 O 0 0 0 0 0 0 -0.2828 0.3235 -0.4942 C 0 0 1 0 0 0 -0.6533 -0.2554 -1.3415 H 0 0 0 0 0 0 1.2411 0.4537 -0.5526 C 0 0 2 0 0 0 1.6952 -0.2286 -1.2727 H 0 0 0 0 0 0 1.6797 0.1420 0.7666 O 0 0 0 0 0 0 0.8017 -0.8379 1.2920 C 0 0 0 0 0 0 -0.5770 -0.3412 0.8489 C 0 0 2 0 0 0 -0.9363 0.4032 1.5623 H 0 0 0 0 0 0 -1.5521 -1.4174 0.7153 N 0 0 0 0 0 0 -2.0314 -2.1384 1.7352 C 0 0 0 0 0 0 -1.6672 -1.9578 2.8945 O 0 0 0 0 0 0 -3.0618 -3.1541 1.4260 C 0 0 0 0 0 0 -3.8741 -3.8641 2.2723 C 0 0 0 0 0 0 -4.7397 -4.7732 1.5934 C 0 0 0 0 0 0 -4.5730 -4.7513 0.2328 C 0 0 0 0 0 0 -3.3414 -3.6119 -0.2425 S 0 0 0 0 0 0 10.7645 0.8100 -1.9574 H 0 0 0 0 0 0 12.2213 1.2356 -1.0663 H 0 0 0 0 0 0 10.8327 0.5707 -0.2148 H 0 0 0 0 0 0 11.0093 3.0115 0.1469 H 0 0 0 0 0 0 10.6947 4.6372 -1.6914 H 0 0 0 0 0 0 12.1386 3.6655 -1.9490 H 0 0 0 0 0 0 10.6785 3.3327 -2.8735 H 0 0 0 0 0 0 9.0839 3.4004 1.3807 H 0 0 0 0 0 0 6.6362 3.4014 1.6202 H 0 0 0 0 0 0 6.2594 1.9172 -2.4332 H 0 0 0 0 0 0 8.6902 1.9150 -2.6531 H 0 0 0 0 0 0 4.5154 3.1239 0.6843 H 0 0 0 0 0 0 0.0196 3.5561 -0.7262 H 0 0 0 0 0 0 0.3437 2.6987 0.7865 H 0 0 0 0 0 0 1.0405 -1.8085 0.8535 H 0 0 0 0 0 0 0.8938 -0.9180 2.3757 H 0 0 0 0 0 0 -1.9313 -1.5973 -0.2004 H 0 0 0 0 0 0 -3.8676 -3.7547 3.3476 H 0 0 0 0 0 0 -5.4414 -5.4025 2.1227 H 0 0 0 0 0 0 -5.0912 -5.3340 -0.5160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 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 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 32 2 0 0 0 31 52 1 0 0 0 32 33 1 0 0 0 32 53 1 0 0 0 M END > ZINC04235668 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 > -2.36158 > 9.40502e-05 > 1 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 > 14_R_13_20_16_15 > 18_R_17_20_24_19 > 20_S_22_14_18_21 > 24_S_26_18_23_25 > ZINC04235668-1529 $$$$ ZINC04237264 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.2594 1.5468 -2.5569 C 0 0 0 0 0 0 1.1665 0.6177 -2.0462 C 0 0 0 0 0 0 1.4742 -0.3248 -1.3228 O 0 0 0 0 0 0 -0.0845 0.9228 -2.4330 N 0 0 0 0 0 0 -1.3135 0.2683 -2.1395 C 0 0 0 0 0 0 -1.4077 -1.0280 -1.5781 C 0 0 0 0 0 0 -2.6668 -1.6086 -1.3326 C 0 0 0 0 0 0 -3.8522 -0.9078 -1.6422 C 0 0 0 0 0 0 -3.7601 0.3789 -2.2164 C 0 0 0 0 0 0 -2.5010 0.9597 -2.4613 C 0 0 0 0 0 0 -5.1757 -1.5291 -1.4086 C 0 0 0 0 0 0 -6.1077 -1.4697 -2.3849 C 0 0 0 0 0 0 -7.4187 -2.0403 -2.2165 C 0 0 0 0 0 0 -7.7460 -2.5966 -1.0399 C 0 0 0 0 0 0 -6.8171 -2.5872 0.0412 N 0 0 0 0 0 0 -5.5410 -2.1038 -0.0961 C 0 0 0 0 0 0 -4.7483 -2.1337 0.8497 O 0 0 0 0 0 0 -7.2298 -3.0183 1.4016 C 0 0 0 0 0 0 -8.5511 -3.8080 1.4974 C 0 0 1 0 0 0 -8.9044 -3.7502 2.5280 H 0 0 0 0 0 0 -9.5898 -3.1610 0.5851 C 0 0 0 0 0 0 -9.0796 -3.3186 -0.8465 C 0 0 2 0 0 0 -9.8136 -2.8714 -1.5187 H 0 0 0 0 0 0 -8.9404 -4.8228 -1.1828 C 0 0 0 0 0 0 -7.9915 -5.4778 -0.2666 N 0 0 0 0 0 0 -8.3722 -5.3047 1.1471 C 0 0 0 0 0 0 -6.8064 -5.9745 -0.7069 C 0 0 0 0 0 0 -6.4679 -5.9395 -1.8895 O 0 0 0 0 0 0 -5.8511 -6.5179 0.2775 C 0 0 0 0 0 0 -4.6311 -6.0502 0.6924 C 0 0 0 0 0 0 -4.0067 -6.9023 1.6514 C 0 0 0 0 0 0 -4.7509 -8.0189 1.9354 C 0 0 0 0 0 0 -6.2352 -8.0524 1.0187 S 0 0 0 0 0 0 2.2737 1.5607 -3.6466 H 0 0 0 0 0 0 2.1026 2.5611 -2.1903 H 0 0 0 0 0 0 3.2363 1.2083 -2.2098 H 0 0 0 0 0 0 -0.1648 1.7586 -2.9878 H 0 0 0 0 0 0 -0.5302 -1.6054 -1.3305 H 0 0 0 0 0 0 -2.7147 -2.5990 -0.9033 H 0 0 0 0 0 0 -4.6547 0.9318 -2.4631 H 0 0 0 0 0 0 -2.4599 1.9476 -2.8955 H 0 0 0 0 0 0 -5.8594 -1.0234 -3.3368 H 0 0 0 0 0 0 -8.1050 -2.0735 -3.0510 H 0 0 0 0 0 0 -6.4429 -3.6103 1.8738 H 0 0 0 0 0 0 -7.3209 -2.1133 2.0043 H 0 0 0 0 0 0 -9.7280 -2.1079 0.8349 H 0 0 0 0 0 0 -10.5613 -3.6430 0.7032 H 0 0 0 0 0 0 -9.9073 -5.3187 -1.0916 H 0 0 0 0 0 0 -8.6570 -4.9375 -2.2307 H 0 0 0 0 0 0 -9.3102 -5.8367 1.3109 H 0 0 0 0 0 0 -7.6671 -5.7460 1.8496 H 0 0 0 0 0 0 -4.1786 -5.1317 0.3461 H 0 0 0 0 0 0 -3.0443 -6.6699 2.0855 H 0 0 0 0 0 0 -4.5145 -8.8283 2.6118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 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 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 33 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 32 2 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 M END > ZINC04237264 > 19_R_26_18_21_20 > 22_R_14_24_21_23 > 59.8184 > 6.18234e-05 > 1 > 19_R_26_18_21_20 > 22_R_14_24_21_23 > 19_R_26_18_21_20 > 22_R_14_24_21_23 > ZINC04237264-1530 $$$$ ZINC04240483 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -3.8905 1.7521 -0.8284 C 0 0 0 0 0 0 -3.7062 3.1842 -0.3775 C 0 0 0 0 0 0 -4.6969 3.7312 0.3103 N 0 0 0 0 0 0 -4.5385 4.9916 0.7464 C 0 0 0 0 0 0 -5.5578 5.6204 1.4847 C 0 0 0 0 0 0 -5.4077 6.9397 1.9537 C 0 0 0 0 0 0 -4.2220 7.6477 1.6835 C 0 0 0 0 0 0 -3.1907 7.0358 0.9454 C 0 0 0 0 0 0 -3.3534 5.7110 0.4792 C 0 0 0 0 0 0 -2.3784 5.0231 -0.2654 C 0 0 0 0 0 0 -2.5533 3.7614 -0.6967 N 0 0 0 0 0 0 -0.8179 5.7557 -0.6861 S 0 0 0 0 0 0 0.0274 4.6797 -1.8864 C 0 0 0 0 0 0 0.8143 3.5282 -1.2888 C 0 0 0 0 0 0 -0.0143 2.5822 -0.6954 N 0 0 0 0 0 0 -1.0143 2.7706 -0.6745 H 0 0 0 0 0 0 0.4408 1.4636 -0.1205 C 0 0 0 0 0 0 -0.3069 0.6324 0.3923 O 0 0 0 0 0 0 1.9335 1.2974 -0.1501 C 0 0 0 0 0 0 2.5579 0.1713 0.4194 C 0 0 0 0 0 0 3.9677 0.0373 0.3822 C 0 0 0 0 0 0 4.7483 1.0447 -0.2322 C 0 0 0 0 0 0 4.1094 2.1752 -0.8030 C 0 0 0 0 0 0 2.7081 2.3096 -0.7670 C 0 0 0 0 0 0 2.1093 3.4442 -1.3469 N 0 0 0 0 0 0 6.1159 0.8587 -0.2375 O 0 0 0 0 0 0 6.9326 1.8541 -0.8342 C 0 0 0 0 0 0 4.6440 -1.0385 0.9197 O 0 0 0 0 0 0 3.8923 -2.0628 1.5527 C 0 0 0 0 0 0 -3.7139 1.6641 -1.9002 H 0 0 0 0 0 0 -3.1877 1.1008 -0.3078 H 0 0 0 0 0 0 -4.9005 1.3974 -0.6203 H 0 0 0 0 0 0 -6.4620 5.0681 1.6884 H 0 0 0 0 0 0 -6.2004 7.4067 2.5206 H 0 0 0 0 0 0 -4.1033 8.6615 2.0437 H 0 0 0 0 0 0 -2.2845 7.5889 0.7444 H 0 0 0 0 0 0 0.7130 5.3047 -2.4589 H 0 0 0 0 0 0 -0.6979 4.2976 -2.6055 H 0 0 0 0 0 0 1.9316 -0.5770 0.8805 H 0 0 0 0 0 0 4.6788 2.9585 -1.2781 H 0 0 0 0 0 0 7.9781 1.5584 -0.7490 H 0 0 0 0 0 0 6.7087 1.9700 -1.8955 H 0 0 0 0 0 0 6.8205 2.8158 -0.3318 H 0 0 0 0 0 0 4.5724 -2.8293 1.9239 H 0 0 0 0 0 0 3.3330 -1.6777 2.4064 H 0 0 0 0 0 0 3.2051 -2.5426 0.8547 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 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 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 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 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 28 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 40 1 0 0 0 24 25 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 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04240483 > -125.03 > 0.000113905 > 1 > ZINC04240483-1531 $$$$ ZINC04240483 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -6.1922 2.9349 0.0437 C 0 0 0 0 0 0 -5.0970 3.9776 0.0516 C 0 0 0 0 0 0 -5.4820 5.2463 0.0586 N 0 0 0 0 0 0 -4.5254 6.1891 0.0594 C 0 0 0 0 0 0 -4.8747 7.5524 0.0682 C 0 0 0 0 0 0 -3.8875 8.5567 0.0693 C 0 0 0 0 0 0 -2.5262 8.2001 0.0614 C 0 0 0 0 0 0 -2.1561 6.8415 0.0524 C 0 0 0 0 0 0 -3.1565 5.8427 0.0514 C 0 0 0 0 0 0 -2.8822 4.4627 0.0423 C 0 0 0 0 0 0 -3.8485 3.5326 0.0416 N 0 0 0 0 0 0 -1.2295 3.8226 0.0306 S 0 0 0 0 0 0 -1.3919 2.0046 0.0219 C 0 0 0 0 0 0 -0.0956 1.2168 0.0117 C 0 0 0 0 0 0 -0.1150 -0.0819 0.0068 N 0 0 0 0 0 0 0.9562 3.0027 0.0128 H 0 0 0 0 0 0 1.1142 -0.7553 -0.0026 C 0 0 0 0 0 0 1.2002 -1.9827 -0.0078 O 0 0 0 0 0 0 2.3908 0.0685 -0.0066 C 0 0 0 0 0 0 3.6659 -0.5323 -0.0160 C 0 0 0 0 0 0 4.8383 0.2656 -0.0195 C 0 0 0 0 0 0 4.7279 1.6771 -0.0134 C 0 0 0 0 0 0 3.4441 2.2796 -0.0039 C 0 0 0 0 0 0 2.2889 1.4756 -0.0006 C 0 0 0 0 0 0 1.0515 1.9955 0.0083 N 0 0 0 0 0 0 5.9068 2.3950 -0.0172 O 0 0 0 0 0 0 5.8408 3.8125 -0.0114 C 0 0 0 0 0 0 6.1145 -0.2587 -0.0286 O 0 0 0 0 0 0 6.2683 -1.6699 -0.0352 C 0 0 0 0 0 0 -6.5132 2.7401 -0.9791 H 0 0 0 0 0 0 -5.8441 1.9984 0.4802 H 0 0 0 0 0 0 -7.0545 3.2759 0.6168 H 0 0 0 0 0 0 -5.9211 7.8147 0.0742 H 0 0 0 0 0 0 -4.1750 9.5983 0.0761 H 0 0 0 0 0 0 -1.7659 8.9704 0.0621 H 0 0 0 0 0 0 -1.1088 6.5780 0.0462 H 0 0 0 0 0 0 -1.9802 1.7167 -0.8502 H 0 0 0 0 0 0 -1.9719 1.7076 0.8967 H 0 0 0 0 0 0 3.7236 -1.6095 -0.0205 H 0 0 0 0 0 0 3.3329 3.3520 0.0009 H 0 0 0 0 0 0 6.8526 4.2178 -0.0156 H 0 0 0 0 0 0 5.3309 4.1916 -0.8980 H 0 0 0 0 0 0 5.3409 4.1848 0.8836 H 0 0 0 0 0 0 7.3304 -1.9146 -0.0422 H 0 0 0 0 0 0 5.8322 -2.1230 0.8560 H 0 0 0 0 0 0 5.8222 -2.1157 -0.9252 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 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 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 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 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04240483 > -106.644 > 0.000175458 > 1 > ZINC04240483-1532 $$$$ ZINC04240483 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.6120 3.4898 2.0981 C 0 0 0 0 0 0 -4.8025 4.2807 1.0952 C 0 0 0 0 0 0 -5.3426 5.4033 0.6419 N 0 0 0 0 0 0 -4.6402 6.1156 -0.2546 C 0 0 0 0 0 0 -5.1629 7.3165 -0.7700 C 0 0 0 0 0 0 -4.4432 8.0785 -1.7106 C 0 0 0 0 0 0 -3.1798 7.6393 -2.1476 C 0 0 0 0 0 0 -2.6400 6.4404 -1.6436 C 0 0 0 0 0 0 -3.3721 5.6843 -0.6998 C 0 0 0 0 0 0 -2.9116 4.4758 -0.1435 C 0 0 0 0 0 0 -3.6259 3.7753 0.7527 N 0 0 0 0 0 0 -1.3508 3.7742 -0.5752 S 0 0 0 0 0 0 -1.2315 2.2367 0.3799 C 0 0 0 0 0 0 0.0896 1.5652 0.0859 C 0 0 0 0 0 0 0.0912 0.6278 -0.8540 N 0 0 0 0 0 0 2.0754 -0.8973 -2.6104 H 0 0 0 0 0 0 1.2619 0.0566 -1.1514 C 0 0 0 0 0 0 1.2642 -0.8874 -2.1345 O 0 0 0 0 0 0 2.4495 0.4248 -0.4939 C 0 0 0 0 0 0 3.6997 -0.1703 -0.7654 C 0 0 0 0 0 0 4.8563 0.2519 -0.0659 C 0 0 0 0 0 0 4.7496 1.2723 0.9067 C 0 0 0 0 0 0 3.4857 1.8491 1.1733 C 0 0 0 0 0 0 2.3326 1.4339 0.4865 C 0 0 0 0 0 0 1.1471 1.9939 0.7668 N 0 0 0 0 0 0 5.9098 1.6468 1.5535 O 0 0 0 0 0 0 5.8396 2.6715 2.5329 C 0 0 0 0 0 0 6.1099 -0.2802 -0.2769 O 0 0 0 0 0 0 6.2543 -1.3511 -1.1972 C 0 0 0 0 0 0 -6.0991 2.6498 1.6040 H 0 0 0 0 0 0 -4.9697 3.1010 2.8883 H 0 0 0 0 0 0 -6.3807 4.1099 2.5602 H 0 0 0 0 0 0 -6.1323 7.6439 -0.4284 H 0 0 0 0 0 0 -4.8600 8.9980 -2.0958 H 0 0 0 0 0 0 -2.6238 8.2221 -2.8705 H 0 0 0 0 0 0 -1.6693 6.1105 -1.9851 H 0 0 0 0 0 0 -2.0602 1.5772 0.1197 H 0 0 0 0 0 0 -1.3095 2.4572 1.4447 H 0 0 0 0 0 0 3.7603 -0.9557 -1.4991 H 0 0 0 0 0 0 3.3562 2.6238 1.9088 H 0 0 0 0 0 0 6.8351 2.8481 2.9399 H 0 0 0 0 0 0 5.4879 3.6102 2.1029 H 0 0 0 0 0 0 5.1905 2.3862 3.3618 H 0 0 0 0 0 0 7.2976 -1.6658 -1.2188 H 0 0 0 0 0 0 5.6567 -2.2148 -0.9024 H 0 0 0 0 0 0 5.9820 -1.0473 -2.2087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 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 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 25 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 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 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 28 29 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04240483 > -208.125 > 0.000102499 > 1 > ZINC04240483-1533 $$$$ ZINC04241590 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3423 3.2415 -1.4955 C 0 0 0 0 0 0 2.0099 2.0568 -2.1568 C 0 0 0 0 0 0 1.2450 1.2941 -2.9255 N 0 0 0 0 0 0 1.8190 0.2396 -3.5279 C 0 0 0 0 0 0 1.0560 -0.6059 -4.3545 C 0 0 0 0 0 0 1.6387 -1.7164 -4.9952 C 0 0 0 0 0 0 3.0062 -1.9928 -4.8112 C 0 0 0 0 0 0 3.7868 -1.1587 -3.9880 C 0 0 0 0 0 0 3.1902 -0.0469 -3.3504 C 0 0 0 0 0 0 3.8898 0.8402 -2.5120 C 0 0 0 0 0 0 3.3031 1.8899 -1.9176 N 0 0 0 0 0 0 5.6157 0.6558 -2.1638 S 0 0 0 0 0 0 6.0405 2.0112 -1.0174 C 0 0 0 0 0 0 7.5015 2.0449 -0.5723 C 0 0 0 0 0 0 7.8354 2.8296 0.3123 O 0 0 0 0 0 0 8.3374 1.1891 -1.1860 N 0 0 0 0 0 0 9.7297 0.9824 -0.9949 C 0 0 0 0 0 0 10.5880 1.9340 -0.3945 C 0 0 0 0 0 0 11.9633 1.6638 -0.2558 C 0 0 0 0 0 0 12.5032 0.4364 -0.7016 C 0 0 0 0 0 0 11.6524 -0.4941 -1.3345 C 0 0 0 0 0 0 10.2771 -0.2253 -1.4763 C 0 0 0 0 0 0 13.9748 0.1389 -0.5856 C 0 0 0 0 0 0 14.5824 -0.2433 -1.5856 O 0 0 0 0 0 0 14.5789 0.2844 0.6200 N 0 0 0 0 0 0 16.0299 0.1220 0.7380 C 0 0 0 0 0 0 13.8753 0.4827 1.8918 C 0 0 0 0 0 0 1.3586 4.1001 -2.1661 H 0 0 0 0 0 0 0.3043 3.0142 -1.2517 H 0 0 0 0 0 0 1.8550 3.5145 -0.5729 H 0 0 0 0 0 0 0.0086 -0.3851 -4.4889 H 0 0 0 0 0 0 1.0370 -2.3546 -5.6265 H 0 0 0 0 0 0 3.4563 -2.8457 -5.3026 H 0 0 0 0 0 0 4.8355 -1.3793 -3.8532 H 0 0 0 0 0 0 5.8031 2.9639 -1.4911 H 0 0 0 0 0 0 5.4105 1.9328 -0.1309 H 0 0 0 0 0 0 7.8756 0.5734 -1.8394 H 0 0 0 0 0 0 10.2160 2.8859 -0.0455 H 0 0 0 0 0 0 12.6039 2.4116 0.1883 H 0 0 0 0 0 0 12.0604 -1.4208 -1.7136 H 0 0 0 0 0 0 9.6477 -0.9592 -1.9582 H 0 0 0 0 0 0 16.5506 0.6203 -0.0820 H 0 0 0 0 0 0 16.4161 0.5452 1.6656 H 0 0 0 0 0 0 16.2936 -0.9359 0.7084 H 0 0 0 0 0 0 12.8937 0.0061 1.8980 H 0 0 0 0 0 0 14.4312 0.0516 2.7251 H 0 0 0 0 0 0 13.7439 1.5457 2.0943 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 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 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 26 1 0 0 0 25 27 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 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC04241590 > -88.0443 > 8.00624e-05 > 1 > ZINC04241590-1534 $$$$ ZINC04246622 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 9.9074 2.3056 2.0326 C 0 0 0 0 0 0 8.4636 2.5295 1.6321 C 0 0 0 0 0 0 7.9357 3.8312 1.5896 C 0 0 0 0 0 0 6.5934 4.0306 1.2267 C 0 0 0 0 0 0 5.7606 2.9386 0.8989 C 0 0 0 0 0 0 6.2855 1.6121 0.9337 C 0 0 0 0 0 0 7.6405 1.4326 1.3116 C 0 0 0 0 0 0 5.4567 0.4000 0.6288 C 0 0 0 0 0 0 4.2291 0.3539 0.7451 O 0 0 0 0 0 0 6.2091 -0.8375 0.1112 C 0 0 0 0 0 0 5.3141 -1.9147 -0.5362 C 0 0 0 0 0 0 4.7834 -1.4649 -1.8923 C 0 0 0 0 0 0 5.4446 -1.5879 -2.9198 O 0 0 0 0 0 0 3.5863 -0.8923 -1.7933 O 0 0 0 0 0 0 2.9822 -0.2728 -2.9214 C 0 0 0 0 0 0 1.8771 0.6760 -2.4457 C 0 0 0 0 0 0 1.0502 1.0831 -3.2590 O 0 0 0 0 0 0 1.8895 1.0076 -1.1402 N 0 0 0 0 0 0 1.0152 1.8521 -0.4069 C 0 0 0 0 0 0 1.0310 1.7312 0.9970 C 0 0 0 0 0 0 0.2141 2.5527 1.7960 C 0 0 0 0 0 0 -0.6325 3.5183 1.2090 C 0 0 0 0 0 0 -0.6410 3.6428 -0.1983 C 0 0 0 0 0 0 0.1748 2.8222 -1.0004 C 0 0 0 0 0 0 -1.4142 4.3038 1.9863 N 0 0 0 0 0 0 -1.8510 5.6541 1.6273 C 0 0 0 0 0 0 -3.3796 5.7051 1.4444 C 0 0 0 0 0 0 -4.0163 5.2600 2.6391 O 0 0 0 0 0 0 -3.6548 3.9194 2.9612 C 0 0 0 0 0 0 -2.1296 3.8125 3.1653 C 0 0 0 0 0 0 4.3242 3.2495 0.5030 C 0 0 0 0 0 0 9.9699 2.0601 3.0929 H 0 0 0 0 0 0 10.3457 1.4863 1.4622 H 0 0 0 0 0 0 10.5075 3.1980 1.8517 H 0 0 0 0 0 0 8.5538 4.6823 1.8375 H 0 0 0 0 0 0 6.2049 5.0387 1.2013 H 0 0 0 0 0 0 8.0720 0.4448 1.3733 H 0 0 0 0 0 0 6.7364 -1.2836 0.9532 H 0 0 0 0 0 0 6.9672 -0.5131 -0.6026 H 0 0 0 0 0 0 4.4788 -2.1682 0.1174 H 0 0 0 0 0 0 5.8864 -2.8301 -0.6839 H 0 0 0 0 0 0 2.5603 -1.0304 -3.5833 H 0 0 0 0 0 0 3.7052 0.3098 -3.4958 H 0 0 0 0 0 0 2.6087 0.5382 -0.5993 H 0 0 0 0 0 0 1.6767 1.0093 1.4763 H 0 0 0 0 0 0 0.2627 2.4456 2.8688 H 0 0 0 0 0 0 -1.2848 4.3571 -0.6874 H 0 0 0 0 0 0 0.1400 2.9613 -2.0701 H 0 0 0 0 0 0 -1.5614 6.3348 2.4290 H 0 0 0 0 0 0 -1.3459 6.0191 0.7332 H 0 0 0 0 0 0 -3.6912 5.0906 0.5982 H 0 0 0 0 0 0 -3.6989 6.7256 1.2324 H 0 0 0 0 0 0 -3.9852 3.2442 2.1700 H 0 0 0 0 0 0 -4.1767 3.6207 3.8705 H 0 0 0 0 0 0 -1.8767 2.7753 3.3846 H 0 0 0 0 0 0 -1.8288 4.3994 4.0341 H 0 0 0 0 0 0 3.6346 2.8937 1.2682 H 0 0 0 0 0 0 4.1606 4.3212 0.3882 H 0 0 0 0 0 0 4.0702 2.7806 -0.4475 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 6 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 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC04246622 > 4.36032 > 8.06763e-05 > 1 > ZINC04246622-1535 $$$$ ZINC04246933 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3383 -0.0991 -0.4713 C 0 0 0 0 0 0 1.1638 0.9489 0.6137 C 0 0 0 0 0 0 0.0575 0.8656 1.4863 C 0 0 0 0 0 0 -0.1251 1.8272 2.4983 C 0 0 0 0 0 0 0.7967 2.8808 2.6418 C 0 0 0 0 0 0 1.9030 2.9701 1.7756 C 0 0 0 0 0 0 2.0940 2.0052 0.7643 C 0 0 0 0 0 0 3.4884 2.1287 -0.3171 S 0 0 0 0 0 0 4.8651 2.7530 0.6908 C 0 0 0 0 0 0 6.1769 2.6904 -0.0827 C 0 0 0 0 0 0 7.0968 1.9449 0.2600 O 0 0 0 0 0 0 6.2074 3.5327 -1.1347 O 0 0 0 0 0 0 7.3293 3.5878 -2.0178 C 0 0 1 0 0 0 7.6957 2.5792 -2.2219 H 0 0 0 0 0 0 6.8394 4.1789 -3.3504 C 0 0 0 0 0 0 8.4808 4.4060 -1.3919 C 0 0 0 0 0 0 8.7010 5.5540 -1.7759 O 0 0 0 0 0 0 9.1861 3.7828 -0.4320 N 0 0 0 0 0 0 10.2894 4.2445 0.3329 C 0 0 0 0 0 0 10.5831 3.5491 1.5230 C 0 0 0 0 0 0 11.6705 3.9369 2.3284 C 0 0 0 0 0 0 12.4940 5.0221 1.9566 C 0 0 0 0 0 0 12.2044 5.7095 0.7567 C 0 0 0 0 0 0 11.1164 5.3257 -0.0502 C 0 0 0 0 0 0 13.5363 5.3879 2.7390 N 0 0 0 0 0 0 14.7582 6.0267 2.2473 C 0 0 0 0 0 0 14.8914 7.4566 2.8045 C 0 0 0 0 0 0 14.8701 7.4158 4.2289 O 0 0 0 0 0 0 13.6535 6.8611 4.7224 C 0 0 0 0 0 0 13.4739 5.4205 4.2012 C 0 0 0 0 0 0 2.2848 -0.6248 -0.3424 H 0 0 0 0 0 0 0.5367 -0.8374 -0.4495 H 0 0 0 0 0 0 1.3369 0.3708 -1.4553 H 0 0 0 0 0 0 -0.6588 0.0634 1.3832 H 0 0 0 0 0 0 -0.9755 1.7583 3.1616 H 0 0 0 0 0 0 0.6531 3.6232 3.4134 H 0 0 0 0 0 0 2.5937 3.7910 1.8889 H 0 0 0 0 0 0 4.6740 3.7839 0.9867 H 0 0 0 0 0 0 4.9521 2.1541 1.5974 H 0 0 0 0 0 0 6.0658 3.5527 -3.7943 H 0 0 0 0 0 0 6.4205 5.1762 -3.2101 H 0 0 0 0 0 0 7.6558 4.2605 -4.0687 H 0 0 0 0 0 0 8.8008 2.8856 -0.1595 H 0 0 0 0 0 0 9.9758 2.7107 1.8319 H 0 0 0 0 0 0 11.8770 3.3761 3.2272 H 0 0 0 0 0 0 12.7998 6.5531 0.4440 H 0 0 0 0 0 0 10.9394 5.8772 -0.9610 H 0 0 0 0 0 0 15.6131 5.4324 2.5727 H 0 0 0 0 0 0 14.8016 6.0344 1.1583 H 0 0 0 0 0 0 14.0890 8.0957 2.4324 H 0 0 0 0 0 0 15.8313 7.9014 2.4773 H 0 0 0 0 0 0 12.8107 7.4864 4.4229 H 0 0 0 0 0 0 13.6791 6.8652 5.8122 H 0 0 0 0 0 0 12.5263 5.0289 4.5709 H 0 0 0 0 0 0 14.2579 4.7786 4.6051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04246933 > 13_S_12_16_15_14 > 10.3923 > 9.1451e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC04246933-1536 $$$$ ZINC04249567 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.0577 -4.5120 1.1387 C 0 0 0 0 0 0 1.0498 -4.1156 0.0405 C 0 0 1 0 0 0 0.0934 -4.5696 0.3004 H 0 0 0 0 0 0 0.7813 -2.6128 -0.0026 C 0 0 0 0 0 0 0.0276 -2.2586 -1.1229 N 0 0 0 0 0 0 -0.2311 -2.9700 -1.7864 H 0 0 0 0 0 0 -0.3398 -0.9987 -1.3876 C 0 0 0 0 0 0 -0.9942 -0.6999 -2.3846 O 0 0 0 0 0 0 0.1053 0.0234 -0.3807 C 0 0 0 0 0 0 -0.2160 1.3893 -0.5257 C 0 0 0 0 0 0 0.2203 2.3193 0.4381 C 0 0 0 0 0 0 0.9764 1.8838 1.5439 C 0 0 0 0 0 0 1.2980 0.5198 1.6896 C 0 0 0 0 0 0 0.8665 -0.4197 0.7312 C 0 0 0 0 0 0 1.1992 -1.7751 0.8998 N 0 0 0 0 0 0 1.5802 -4.7960 -1.5720 S 0 0 0 0 0 0 1.2290 -6.5072 -1.3228 C 0 0 0 0 0 0 0.2062 -6.9571 -0.5944 N 0 0 0 0 0 0 0.2974 -8.3271 -0.6344 N 0 0 0 0 0 0 1.3604 -8.5940 -1.3981 C 0 0 0 0 0 0 1.9832 -7.4874 -1.8625 N 0 0 0 0 0 0 3.1662 -7.3726 -2.7047 C 0 0 0 0 0 0 4.4448 -7.5920 -1.9215 C 0 0 0 0 0 0 5.3224 -8.5783 -2.1603 C 0 0 0 0 0 0 1.8316 -9.9961 -1.6771 C 0 0 0 0 0 0 0.7475 -10.8444 -2.3715 C 0 0 0 0 0 0 1.2454 -12.2710 -2.6620 C 0 0 0 0 0 0 1.7503 -12.9559 -1.3816 C 0 0 0 0 0 0 2.8395 -12.1178 -0.6929 C 0 0 0 0 0 0 2.3429 -10.6916 -0.4002 C 0 0 0 0 0 0 3.0379 -4.0702 0.9556 H 0 0 0 0 0 0 1.7229 -4.1806 2.1227 H 0 0 0 0 0 0 2.1839 -5.5930 1.1948 H 0 0 0 0 0 0 -0.7961 1.7210 -1.3755 H 0 0 0 0 0 0 -0.0253 3.3658 0.3283 H 0 0 0 0 0 0 1.3108 2.5969 2.2831 H 0 0 0 0 0 0 1.8782 0.1952 2.5415 H 0 0 0 0 0 0 3.0863 -8.0801 -3.5304 H 0 0 0 0 0 0 3.1986 -6.3842 -3.1629 H 0 0 0 0 0 0 4.6410 -6.8920 -1.1206 H 0 0 0 0 0 0 6.2179 -8.6804 -1.5639 H 0 0 0 0 0 0 5.1648 -9.2975 -2.9511 H 0 0 0 0 0 0 2.6739 -9.9462 -2.3639 H 0 0 0 0 0 0 -0.1415 -10.8916 -1.7403 H 0 0 0 0 0 0 0.4376 -10.3640 -3.3002 H 0 0 0 0 0 0 2.0474 -12.2376 -3.4007 H 0 0 0 0 0 0 0.4425 -12.8605 -3.1065 H 0 0 0 0 0 0 2.1368 -13.9484 -1.6174 H 0 0 0 0 0 0 0.9161 -13.1071 -0.6946 H 0 0 0 0 0 0 3.7260 -12.0752 -1.3272 H 0 0 0 0 0 0 3.1484 -12.6007 0.2351 H 0 0 0 0 0 0 3.1474 -10.1043 0.0443 H 0 0 0 0 0 0 1.5436 -10.7281 0.3420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 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 34 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 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 30 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04249567 > 2_S_16_4_1_3 > -13.2395 > 0.000102037 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04249567-1537 $$$$ ZINC04249567 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.1191 -4.3589 2.1959 C 0 0 0 0 0 0 0.4421 -4.3501 0.6918 C 0 0 1 0 0 0 -0.2665 -5.0114 0.1889 H 0 0 0 0 0 0 0.2553 -2.9660 0.0977 C 0 0 0 0 0 0 -0.7329 -2.7081 -0.7049 N 0 0 0 0 0 0 1.9762 -2.3589 1.0952 H 0 0 0 0 0 0 -0.8430 -1.4042 -1.2061 C 0 0 0 0 0 0 -1.7413 -1.0601 -1.9734 O 0 0 0 0 0 0 0.1923 -0.3754 -0.7829 C 0 0 0 0 0 0 0.1523 0.9587 -1.2437 C 0 0 0 0 0 0 1.1364 1.8779 -0.8268 C 0 0 0 0 0 0 2.1625 1.4696 0.0493 C 0 0 0 0 0 0 2.2106 0.1407 0.5144 C 0 0 0 0 0 0 1.2248 -0.7756 0.0969 C 0 0 0 0 0 0 1.2166 -2.0533 0.5046 N 0 0 0 0 0 0 2.1168 -5.0039 0.3953 S 0 0 0 0 0 0 1.7147 -6.6935 0.0851 C 0 0 0 0 0 0 0.8289 -7.3883 0.8010 N 0 0 0 0 0 0 0.8276 -8.6527 0.2624 N 0 0 0 0 0 0 1.7135 -8.6176 -0.7366 C 0 0 0 0 0 0 2.3046 -7.4118 -0.8934 N 0 0 0 0 0 0 3.3148 -6.9915 -1.8552 C 0 0 0 0 0 0 4.6985 -7.4820 -1.4790 C 0 0 0 0 0 0 5.4485 -8.2961 -2.2372 C 0 0 0 0 0 0 2.0381 -9.8215 -1.5797 C 0 0 0 0 0 0 0.7948 -10.3713 -2.3071 C 0 0 0 0 0 0 1.1415 -11.5934 -3.1751 C 0 0 0 0 0 0 1.8281 -12.6896 -2.3442 C 0 0 0 0 0 0 3.0748 -12.1472 -1.6267 C 0 0 0 0 0 0 2.7297 -10.9261 -0.7570 C 0 0 0 0 0 0 0.8063 -3.7334 2.7652 H 0 0 0 0 0 0 -0.8927 -3.9947 2.3789 H 0 0 0 0 0 0 0.1764 -5.3678 2.6047 H 0 0 0 0 0 0 -0.6304 1.2800 -1.9161 H 0 0 0 0 0 0 1.1031 2.8984 -1.1809 H 0 0 0 0 0 0 2.9138 2.1788 0.3650 H 0 0 0 0 0 0 3.0018 -0.1594 1.1858 H 0 0 0 0 0 0 3.0303 -7.3449 -2.8466 H 0 0 0 0 0 0 3.3319 -5.9038 -1.9210 H 0 0 0 0 0 0 5.0854 -7.1374 -0.5296 H 0 0 0 0 0 0 6.4296 -8.6103 -1.9109 H 0 0 0 0 0 0 5.0990 -8.6615 -3.1921 H 0 0 0 0 0 0 2.7418 -9.5205 -2.3530 H 0 0 0 0 0 0 0.0348 -10.6494 -1.5748 H 0 0 0 0 0 0 0.3509 -9.5909 -2.9262 H 0 0 0 0 0 0 1.7954 -11.2897 -3.9936 H 0 0 0 0 0 0 0.2357 -11.9895 -3.6360 H 0 0 0 0 0 0 2.1023 -13.5275 -2.9864 H 0 0 0 0 0 0 1.1256 -13.0844 -1.6083 H 0 0 0 0 0 0 3.8313 -11.8718 -2.3627 H 0 0 0 0 0 0 3.5174 -12.9293 -1.0086 H 0 0 0 0 0 0 3.6366 -10.5316 -0.2971 H 0 0 0 0 0 0 2.0787 -11.2335 0.0631 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 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 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 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 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 30 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04249567 > 2_S_16_4_1_3 > -6.84733 > 7.54508e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04249567-1538 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.8198 11.7687 -1.5514 C 0 0 0 0 0 0 7.6100 11.5579 -0.6975 C 0 0 0 0 0 0 6.8829 10.4220 -0.4955 C 0 0 0 0 0 0 5.7901 10.7293 0.3634 C 0 0 0 0 0 0 5.8710 12.0715 0.6580 C 0 0 0 0 0 0 7.0286 12.5693 0.0583 N 0 0 0 0 0 0 7.5023 13.9494 0.1236 C 0 0 0 0 0 0 8.9250 14.1172 0.6177 C 0 0 0 0 0 0 7.7702 14.4719 1.5205 C 0 0 0 0 0 0 4.9580 12.9548 1.4624 C 0 0 0 0 0 0 4.7261 9.8218 0.8725 C 0 0 0 0 0 0 3.8512 10.1811 1.6638 O 0 0 0 0 0 0 4.7798 8.3793 0.3625 C 0 0 0 0 0 0 3.6936 7.6228 0.8808 O 0 0 0 0 0 0 3.6061 6.3340 0.5747 C 0 0 0 0 0 0 4.4051 5.7117 -0.1246 O 0 0 0 0 0 0 2.3853 5.6718 1.2060 C 0 0 0 0 0 0 2.2174 4.1985 0.7896 C 0 0 0 0 0 0 1.0000 3.5589 1.4184 C 0 0 0 0 0 0 1.1454 3.3843 2.7958 N 0 0 0 0 0 0 1.9952 3.6609 3.2558 H 0 0 0 0 0 0 0.1863 2.8478 3.5633 C 0 0 0 0 0 0 0.3249 2.6977 4.7756 O 0 0 0 0 0 0 -1.0664 2.4442 2.8384 C 0 0 0 0 0 0 -2.1580 1.8657 3.5193 C 0 0 0 0 0 0 -3.3162 1.5000 2.8060 C 0 0 0 0 0 0 -3.3821 1.7125 1.4151 C 0 0 0 0 0 0 -2.2925 2.2903 0.7339 C 0 0 0 0 0 0 -1.1281 2.6603 1.4373 C 0 0 0 0 0 0 -0.0545 3.2359 0.7344 N 0 0 0 0 0 0 8.7932 12.7385 -2.0486 H 0 0 0 0 0 0 9.7316 11.7116 -0.9574 H 0 0 0 0 0 0 8.8824 11.0054 -2.3270 H 0 0 0 0 0 0 7.1137 9.4632 -0.9372 H 0 0 0 0 0 0 7.0926 14.5933 -0.6522 H 0 0 0 0 0 0 9.4956 13.2300 0.8850 H 0 0 0 0 0 0 9.5067 14.9366 0.2012 H 0 0 0 0 0 0 7.5823 15.5275 1.7049 H 0 0 0 0 0 0 7.5838 13.8117 2.3656 H 0 0 0 0 0 0 5.1453 12.8339 2.5293 H 0 0 0 0 0 0 5.0731 14.0085 1.2125 H 0 0 0 0 0 0 3.9122 12.7107 1.2776 H 0 0 0 0 0 0 5.7272 7.9318 0.6658 H 0 0 0 0 0 0 4.7441 8.3837 -0.7276 H 0 0 0 0 0 0 1.5010 6.2412 0.9174 H 0 0 0 0 0 0 2.4764 5.7581 2.2886 H 0 0 0 0 0 0 3.1034 3.6228 1.0620 H 0 0 0 0 0 0 2.1339 4.1253 -0.2964 H 0 0 0 0 0 0 -2.1051 1.7037 4.5869 H 0 0 0 0 0 0 -4.1532 1.0568 3.3262 H 0 0 0 0 0 0 -4.2703 1.4321 0.8681 H 0 0 0 0 0 0 -2.3524 2.4495 -0.3332 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 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 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 30 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -12.3436 > 0.000127469 > 1 > ZINC04251511-1539 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.0344 11.6289 -1.2335 C 0 0 0 0 0 0 7.6824 11.4538 -0.6179 C 0 0 0 0 0 0 6.9990 10.3050 -0.3480 C 0 0 0 0 0 0 5.7289 10.6491 0.1950 C 0 0 0 0 0 0 5.6620 12.0236 0.2298 C 0 0 0 0 0 0 6.8902 12.5203 -0.2090 N 0 0 0 0 0 0 7.2542 13.9303 -0.3210 C 0 0 0 0 0 0 8.5226 14.3257 0.4079 C 0 0 0 0 0 0 7.1799 14.7182 0.9713 C 0 0 0 0 0 0 4.5441 12.9400 0.6440 C 0 0 0 0 0 0 4.6368 9.7442 0.6462 C 0 0 0 0 0 0 3.5806 10.1501 1.1367 O 0 0 0 0 0 0 4.8953 8.2460 0.4660 C 0 0 0 0 0 0 3.8104 7.4838 0.9781 O 0 0 0 0 0 0 3.8203 6.1654 0.8153 C 0 0 0 0 0 0 4.6931 5.5284 0.2258 O 0 0 0 0 0 0 2.5943 5.4990 1.4336 C 0 0 0 0 0 0 2.6135 3.9637 1.3150 C 0 0 0 0 0 0 1.3934 3.3234 1.9398 C 0 0 0 0 0 0 1.5123 2.5531 2.9783 N 0 0 0 0 0 0 0.1758 4.2568 0.5111 H 0 0 0 0 0 0 0.3444 2.0006 3.5218 C 0 0 0 0 0 0 0.3527 1.2555 4.5011 O 0 0 0 0 0 0 -0.9857 2.3411 2.8720 C 0 0 0 0 0 0 -2.2081 1.8306 3.3605 C 0 0 0 0 0 0 -3.4190 2.1738 2.7257 C 0 0 0 0 0 0 -3.4140 3.0261 1.6031 C 0 0 0 0 0 0 -2.1992 3.5403 1.1086 C 0 0 0 0 0 0 -0.9896 3.1957 1.7450 C 0 0 0 0 0 0 0.1977 3.6551 1.3192 N 0 0 0 0 0 0 9.0587 12.4868 -1.9056 H 0 0 0 0 0 0 9.7965 11.7702 -0.4675 H 0 0 0 0 0 0 9.3100 10.7495 -1.8155 H 0 0 0 0 0 0 7.3781 9.3108 -0.5368 H 0 0 0 0 0 0 6.9852 14.3807 -1.2744 H 0 0 0 0 0 0 9.0738 13.5625 0.9536 H 0 0 0 0 0 0 9.1306 15.1118 -0.0346 H 0 0 0 0 0 0 6.8932 15.7654 0.9036 H 0 0 0 0 0 0 6.8543 14.2042 1.8739 H 0 0 0 0 0 0 4.4983 13.0266 1.7295 H 0 0 0 0 0 0 4.6496 13.9398 0.2256 H 0 0 0 0 0 0 3.5809 12.5656 0.2983 H 0 0 0 0 0 0 5.8155 7.9746 0.9847 H 0 0 0 0 0 0 5.0347 8.0387 -0.5959 H 0 0 0 0 0 0 1.7082 5.9121 0.9531 H 0 0 0 0 0 0 2.5449 5.7851 2.4847 H 0 0 0 0 0 0 3.5106 3.5691 1.7964 H 0 0 0 0 0 0 2.6767 3.6613 0.2686 H 0 0 0 0 0 0 -2.2208 1.1766 4.2207 H 0 0 0 0 0 0 -4.3531 1.7816 3.1019 H 0 0 0 0 0 0 -4.3455 3.2856 1.1211 H 0 0 0 0 0 0 -2.2110 4.1925 0.2477 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 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 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 30 1 0 0 0 19 20 2 0 0 0 20 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -2.5053 > 0.000133772 > 1 > ZINC04251511-1540 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.9455 11.6190 -1.4481 C 0 0 0 0 0 0 7.6339 11.4413 -0.7514 C 0 0 0 0 0 0 6.9383 10.2956 -0.4997 C 0 0 0 0 0 0 5.7178 10.6384 0.1476 C 0 0 0 0 0 0 5.6920 12.0097 0.2641 C 0 0 0 0 0 0 6.9011 12.5012 -0.2300 N 0 0 0 0 0 0 7.2957 13.9062 -0.2881 C 0 0 0 0 0 0 8.6208 14.2288 0.3725 C 0 0 0 0 0 0 7.3305 14.6201 1.0481 C 0 0 0 0 0 0 4.6302 12.9269 0.8045 C 0 0 0 0 0 0 4.6334 9.7356 0.6220 C 0 0 0 0 0 0 3.6323 10.1375 1.2194 O 0 0 0 0 0 0 4.8321 8.2459 0.3299 C 0 0 0 0 0 0 3.7371 7.4848 0.8209 O 0 0 0 0 0 0 3.7387 6.1681 0.6353 C 0 0 0 0 0 0 4.6231 5.5345 0.0582 O 0 0 0 0 0 0 2.5026 5.5012 1.2216 C 0 0 0 0 0 0 2.4897 3.9819 1.0147 C 0 0 0 0 0 0 1.2433 3.3746 1.6105 C 0 0 0 0 0 0 1.3049 3.0220 2.8869 N 0 0 0 0 0 0 -0.5765 1.8848 5.0824 H 0 0 0 0 0 0 0.1892 2.5379 3.4452 C 0 0 0 0 0 0 0.2573 2.1683 4.7553 O 0 0 0 0 0 0 -1.0102 2.4192 2.7170 C 0 0 0 0 0 0 -2.2098 1.9108 3.2683 C 0 0 0 0 0 0 -3.3668 1.8300 2.4696 C 0 0 0 0 0 0 -3.3268 2.2542 1.1287 C 0 0 0 0 0 0 -2.1280 2.7574 0.5890 C 0 0 0 0 0 0 -0.9593 2.8460 1.3680 C 0 0 0 0 0 0 0.1714 3.3290 0.8311 N 0 0 0 0 0 0 8.9481 12.5131 -2.0716 H 0 0 0 0 0 0 9.7612 11.6977 -0.7298 H 0 0 0 0 0 0 9.1565 10.7680 -2.0957 H 0 0 0 0 0 0 7.2755 9.3050 -0.7692 H 0 0 0 0 0 0 6.9753 14.4169 -1.1941 H 0 0 0 0 0 0 9.1861 13.4225 0.8355 H 0 0 0 0 0 0 9.2190 15.0243 -0.0665 H 0 0 0 0 0 0 7.0687 15.6759 1.0587 H 0 0 0 0 0 0 7.0522 14.0628 1.9408 H 0 0 0 0 0 0 4.6608 12.9530 1.8937 H 0 0 0 0 0 0 4.7339 13.9460 0.4350 H 0 0 0 0 0 0 3.6360 12.5948 0.5068 H 0 0 0 0 0 0 5.7582 7.9114 0.7990 H 0 0 0 0 0 0 4.9318 8.1059 -0.7473 H 0 0 0 0 0 0 1.6168 5.9406 0.7634 H 0 0 0 0 0 0 2.4550 5.7257 2.2871 H 0 0 0 0 0 0 3.3674 3.5258 1.4755 H 0 0 0 0 0 0 2.5353 3.7393 -0.0480 H 0 0 0 0 0 0 -2.2632 1.5787 4.2930 H 0 0 0 0 0 0 -4.2886 1.4420 2.8839 H 0 0 0 0 0 0 -4.2134 2.1936 0.5137 H 0 0 0 0 0 0 -2.0855 3.0849 -0.4380 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 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 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 30 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 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -102.934 > 4.08611e-05 > 1 > ZINC04251511-1541 $$$$ ZINC04252247 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.4438 15.9940 6.2226 C 0 0 0 0 0 0 -0.8563 16.1671 5.6020 N 0 0 0 0 0 0 -1.7021 17.2061 5.7584 C 0 0 0 0 0 0 -2.8433 17.1210 5.0716 N 0 0 0 0 0 0 -2.7010 15.9020 4.4150 C 0 0 0 0 0 0 -1.5207 15.3197 4.7197 C 0 0 0 0 0 0 -1.1071 14.0299 4.1725 C 0 0 0 0 0 0 -0.0226 13.5327 4.4857 O 0 0 0 0 0 0 -2.0095 13.4590 3.3195 N 0 0 0 0 0 0 -3.2316 14.0153 2.9903 C 0 0 0 0 0 0 -4.0129 13.4362 2.2298 O 0 0 0 0 0 0 -3.5728 15.2306 3.5271 N 0 0 0 0 0 0 -4.8596 15.8471 3.1919 C 0 0 0 0 0 0 -1.6510 12.1505 2.7240 C 0 0 0 0 0 0 -2.1361 10.9694 3.5878 C 0 0 0 0 0 0 -1.7688 9.6101 2.9794 C 0 0 0 0 0 0 -2.3495 8.2418 4.0229 S 0 0 0 0 0 0 -1.7892 6.8805 3.0613 C 0 0 0 0 0 0 -2.0474 5.6298 3.4680 N 0 0 0 0 0 0 -2.5557 5.4140 4.3086 H 0 0 0 0 0 0 -1.4962 4.7721 2.5325 C 0 0 0 0 0 0 -1.4304 3.3748 2.3957 C 0 0 0 0 0 0 -0.7702 2.8149 1.2841 C 0 0 0 0 0 0 -0.1821 3.6769 0.3210 C 0 0 0 0 0 0 -0.2535 5.0792 0.4676 C 0 0 0 0 0 0 -0.9115 5.6491 1.5753 C 0 0 0 0 0 0 -1.1040 6.9743 1.9226 N 0 0 0 0 0 0 -0.7441 1.4412 1.2137 O 0 0 0 0 0 0 -0.0903 0.8380 0.1066 C 0 0 0 0 0 0 1.2120 15.9116 5.4529 H 0 0 0 0 0 0 0.6754 16.8449 6.8640 H 0 0 0 0 0 0 0.4467 15.0853 6.8256 H 0 0 0 0 0 0 -1.4772 18.0508 6.3941 H 0 0 0 0 0 0 -4.9448 15.9919 2.1141 H 0 0 0 0 0 0 -5.6827 15.2075 3.5132 H 0 0 0 0 0 0 -4.9955 16.8200 3.6644 H 0 0 0 0 0 0 -0.5723 12.0717 2.5740 H 0 0 0 0 0 0 -2.0587 12.0570 1.7154 H 0 0 0 0 0 0 -3.2189 11.0223 3.7118 H 0 0 0 0 0 0 -1.7043 11.0400 4.5873 H 0 0 0 0 0 0 -0.6874 9.5290 2.8611 H 0 0 0 0 0 0 -2.2103 9.5088 1.9870 H 0 0 0 0 0 0 -1.8786 2.7237 3.1296 H 0 0 0 0 0 0 0.3321 3.2854 -0.5439 H 0 0 0 0 0 0 0.1938 5.7314 -0.2656 H 0 0 0 0 0 0 -0.1579 -0.2461 0.1961 H 0 0 0 0 0 0 0.9679 1.1009 0.0773 H 0 0 0 0 0 0 -0.5605 1.1207 -0.8362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 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 43 1 0 0 0 23 24 1 0 0 0 23 28 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 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 M END > ZINC04252247 > -16.0556 > 0.000103617 > 1 > ZINC04252247-1542 $$$$ ZINC04252809 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.3348 0.6301 1.2466 C 0 0 0 0 0 0 4.7435 0.5448 -0.1665 C 0 0 0 0 0 0 3.5503 -0.3025 -0.2113 N 0 0 0 0 0 0 3.8571 -1.6912 -0.5606 C 0 0 0 0 0 0 3.7172 -1.9493 -2.0664 C 0 0 0 0 0 0 2.2893 0.1488 0.0497 C 0 0 0 0 0 0 1.1552 -0.6741 -0.1603 C 0 0 0 0 0 0 -0.1466 -0.2069 0.1060 C 0 0 0 0 0 0 -0.3570 1.1029 0.5809 C 0 0 0 0 0 0 0.7655 1.9281 0.8139 C 0 0 0 0 0 0 2.0661 1.4571 0.5463 C 0 0 0 0 0 0 -1.7529 1.5795 0.8680 C 0 0 0 0 0 0 -2.6051 0.7909 1.2683 O 0 0 0 0 0 0 -1.9637 2.8684 0.5677 N 0 0 0 0 0 0 -3.1356 3.6332 0.7372 C 0 0 0 0 0 0 -4.2843 3.2433 1.2915 N 0 0 0 0 0 0 -5.1117 4.3427 1.2340 N 0 0 0 0 0 0 -4.4055 5.3162 0.6479 C 0 0 0 0 0 0 -3.1377 4.9275 0.3302 O 0 0 0 0 0 0 -4.7900 6.6993 0.3593 C 0 0 0 0 0 0 -3.8287 7.7179 0.5372 C 0 0 0 0 0 0 -4.1443 9.0633 0.2743 C 0 0 0 0 0 0 -5.4364 9.4120 -0.1823 C 0 0 0 0 0 0 -6.3894 8.3924 -0.3716 C 0 0 0 0 0 0 -6.0858 7.0312 -0.1107 C 0 0 0 0 0 0 -6.9898 6.0089 -0.3156 O 0 0 0 0 0 0 -8.3288 6.3370 -0.6561 C 0 0 0 0 0 0 -5.8370 10.6992 -0.4663 O 0 0 0 0 0 0 -4.9052 11.7525 -0.2684 C 0 0 0 0 0 0 5.6316 -0.3545 1.6083 H 0 0 0 0 0 0 6.2197 1.2664 1.2576 H 0 0 0 0 0 0 4.6211 1.0419 1.9598 H 0 0 0 0 0 0 5.5000 0.1521 -0.8480 H 0 0 0 0 0 0 4.5163 1.5404 -0.5485 H 0 0 0 0 0 0 4.8741 -1.9346 -0.2487 H 0 0 0 0 0 0 3.2232 -2.3738 0.0063 H 0 0 0 0 0 0 4.3993 -1.3200 -2.6383 H 0 0 0 0 0 0 3.9485 -2.9878 -2.3030 H 0 0 0 0 0 0 2.7061 -1.7468 -2.4189 H 0 0 0 0 0 0 1.2536 -1.6808 -0.5338 H 0 0 0 0 0 0 -0.9917 -0.8613 -0.0581 H 0 0 0 0 0 0 0.6482 2.9231 1.2167 H 0 0 0 0 0 0 2.8892 2.1237 0.7483 H 0 0 0 0 0 0 -1.1826 3.3530 0.1643 H 0 0 0 0 0 0 -2.8392 7.4662 0.8893 H 0 0 0 0 0 0 -3.3785 9.8074 0.4314 H 0 0 0 0 0 0 -7.3616 8.6905 -0.7317 H 0 0 0 0 0 0 -8.7868 6.9813 0.0957 H 0 0 0 0 0 0 -8.3850 6.8203 -1.6322 H 0 0 0 0 0 0 -8.9190 5.4221 -0.7082 H 0 0 0 0 0 0 -4.0292 11.6353 -0.9077 H 0 0 0 0 0 0 -5.3755 12.7016 -0.5256 H 0 0 0 0 0 0 -4.5880 11.8141 0.7735 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04252809 > 8.97053 > 8.16181e-05 > 1 > ZINC04252809-1543 $$$$ ZINC04254185 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4213 3.2211 0.4142 C 0 0 0 0 0 0 -1.5820 3.8131 0.9470 C 0 0 0 0 0 0 -2.8234 3.6927 0.2853 C 0 0 0 0 0 0 -2.8753 2.9654 -0.9245 C 0 0 0 0 0 0 -1.7170 2.3696 -1.4589 C 0 0 0 0 0 0 -0.4771 2.4869 -0.7881 C 0 0 0 0 0 0 0.7401 1.9311 -1.2673 N 0 0 0 0 0 0 0.9561 0.9974 -2.2120 C 0 0 0 0 0 0 0.0695 0.4332 -2.8480 O 0 0 0 0 0 0 2.4173 0.6233 -2.4823 C 0 0 0 0 0 0 3.2868 1.3257 -1.5943 O 0 0 0 0 0 0 4.6097 1.1235 -1.6868 C 0 0 0 0 0 0 5.1529 0.3668 -2.4912 O 0 0 0 0 0 0 5.3960 1.9496 -0.6667 C 0 0 0 0 0 0 6.7882 1.6977 -0.7972 O 0 0 0 0 0 0 7.6430 2.3643 0.0511 C 0 0 0 0 0 0 7.2185 3.2909 1.0465 C 0 0 0 0 0 0 8.1563 3.9378 1.8817 C 0 0 0 0 0 0 9.5188 3.6455 1.7077 C 0 0 0 0 0 0 9.9408 2.7445 0.7407 C 0 0 0 0 0 0 9.0215 2.0926 -0.0985 C 0 0 0 0 0 0 11.4370 2.5932 0.7388 C 0 0 0 0 0 0 11.8878 3.3802 1.9932 C 0 0 0 0 0 0 10.6778 4.2146 2.4789 C 0 0 0 0 0 0 -3.9333 4.2656 0.8065 N 0 0 0 0 0 0 -5.0739 4.7326 0.0164 C 0 0 0 0 0 0 -6.3347 3.9060 0.3320 C 0 0 0 0 0 0 -6.6126 3.9771 1.7279 O 0 0 0 0 0 0 -5.5380 3.4577 2.5068 C 0 0 0 0 0 0 -4.2479 4.2589 2.2363 C 0 0 0 0 0 0 0.5119 3.3383 0.9444 H 0 0 0 0 0 0 -1.5039 4.3798 1.8624 H 0 0 0 0 0 0 -3.8068 2.8366 -1.4537 H 0 0 0 0 0 0 -1.8106 1.8302 -2.3889 H 0 0 0 0 0 0 1.5862 2.2431 -0.8160 H 0 0 0 0 0 0 2.5321 -0.4551 -2.3571 H 0 0 0 0 0 0 2.6534 0.8642 -3.5206 H 0 0 0 0 0 0 5.1885 3.0068 -0.8343 H 0 0 0 0 0 0 5.0591 1.6854 0.3361 H 0 0 0 0 0 0 6.1756 3.5247 1.1910 H 0 0 0 0 0 0 7.8332 4.6404 2.6357 H 0 0 0 0 0 0 9.3595 1.3929 -0.8489 H 0 0 0 0 0 0 11.7317 1.5440 0.7808 H 0 0 0 0 0 0 11.8418 3.0336 -0.1730 H 0 0 0 0 0 0 12.1403 2.6609 2.7732 H 0 0 0 0 0 0 12.7781 3.9847 1.8180 H 0 0 0 0 0 0 10.7959 5.2686 2.2253 H 0 0 0 0 0 0 10.5222 4.1288 3.5549 H 0 0 0 0 0 0 -5.2586 5.7792 0.2624 H 0 0 0 0 0 0 -4.8612 4.7139 -1.0524 H 0 0 0 0 0 0 -6.2062 2.8669 0.0243 H 0 0 0 0 0 0 -7.1893 4.2986 -0.2194 H 0 0 0 0 0 0 -5.3896 2.4008 2.2789 H 0 0 0 0 0 0 -5.8037 3.5198 3.5622 H 0 0 0 0 0 0 -3.4371 3.8277 2.8233 H 0 0 0 0 0 0 -4.3707 5.2874 2.5783 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 25 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 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04254185 > 32.5943 > 0.000117455 > 1 > ZINC04254185-1544 $$$$ ZINC04260654 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.6477 5.5669 -6.6131 C 0 0 0 0 0 0 6.0036 6.7015 -5.7924 C 0 0 0 0 0 0 4.9577 7.4305 -6.6590 C 0 0 0 0 0 0 7.1131 7.7173 -5.4435 C 0 0 0 0 0 0 5.3186 6.1095 -4.5472 C 0 0 0 0 0 0 5.7063 6.4589 -3.2300 C 0 0 0 0 0 0 5.0588 5.8944 -2.1135 C 0 0 0 0 0 0 3.9986 4.9823 -2.2858 C 0 0 0 0 0 0 3.6250 4.6059 -3.5931 C 0 0 0 0 0 0 4.2728 5.1704 -4.7085 C 0 0 0 0 0 0 3.3329 4.3742 -1.0841 C 0 0 0 0 0 0 4.0201 3.8509 -0.2083 O 0 0 0 0 0 0 1.9869 4.4635 -0.9916 N 0 0 0 0 0 0 1.1401 5.4198 -1.7159 C 0 0 0 0 0 0 -0.2785 5.1785 -1.1994 C 0 0 0 0 0 0 -0.0473 4.6233 0.2051 C 0 0 2 0 0 0 0.1368 5.4447 0.8997 H 0 0 0 0 0 0 1.2261 3.7888 0.0674 C 0 0 1 0 0 0 1.7739 3.7867 1.0119 H 0 0 0 0 0 0 0.9122 2.3210 -0.3005 C 0 0 0 0 0 0 1.7524 1.6751 -0.9344 O 0 0 0 0 0 0 -0.2911 1.7945 0.0601 N 0 0 0 0 0 0 -1.3092 2.5131 0.6154 C 0 0 0 0 0 0 -2.3426 2.0085 1.0463 O 0 0 0 0 0 0 -1.1750 3.8467 0.6890 N 0 0 0 0 0 0 -0.5106 0.4034 -0.1752 C 0 0 0 0 0 0 -1.2885 -0.0180 -1.2761 C 0 0 0 0 0 0 -1.5006 -1.3903 -1.5018 C 0 0 0 0 0 0 -0.9396 -2.3477 -0.6344 C 0 0 0 0 0 0 -0.1561 -1.9398 0.4739 C 0 0 0 0 0 0 0.0501 -0.5628 0.6912 C 0 0 0 0 0 0 0.4284 -2.8064 1.3718 O 0 0 0 0 0 0 0.2612 -4.2008 1.1631 C 0 0 0 0 0 0 5.9116 4.8449 -6.9660 H 0 0 0 0 0 0 7.1637 5.9532 -7.4927 H 0 0 0 0 0 0 7.3795 5.0196 -6.0176 H 0 0 0 0 0 0 4.4695 8.2272 -6.0966 H 0 0 0 0 0 0 5.4150 7.8832 -7.5393 H 0 0 0 0 0 0 4.1775 6.7584 -7.0155 H 0 0 0 0 0 0 7.9106 7.2578 -4.8583 H 0 0 0 0 0 0 7.5756 8.1235 -6.3437 H 0 0 0 0 0 0 6.7212 8.5636 -4.8780 H 0 0 0 0 0 0 6.5079 7.1560 -3.0425 H 0 0 0 0 0 0 5.3785 6.1621 -1.1161 H 0 0 0 0 0 0 2.8458 3.8719 -3.7434 H 0 0 0 0 0 0 3.9633 4.8647 -5.6967 H 0 0 0 0 0 0 1.4694 6.4351 -1.4876 H 0 0 0 0 0 0 1.1793 5.2886 -2.7970 H 0 0 0 0 0 0 -0.8869 6.0840 -1.2073 H 0 0 0 0 0 0 -0.7752 4.4397 -1.8316 H 0 0 0 0 0 0 -1.9480 4.3375 1.1152 H 0 0 0 0 0 0 -1.7246 0.7069 -1.9478 H 0 0 0 0 0 0 -2.0964 -1.7107 -2.3436 H 0 0 0 0 0 0 -1.1259 -3.3902 -0.8413 H 0 0 0 0 0 0 0.6496 -0.2519 1.5341 H 0 0 0 0 0 0 0.6766 -4.5129 0.2039 H 0 0 0 0 0 0 0.7899 -4.7470 1.9441 H 0 0 0 0 0 0 -0.7898 -4.4880 1.2138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 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 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 25 1 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 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 51 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 31 55 1 0 0 0 32 33 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC04260654 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > 30.3541 > 4.20342e-05 > 1 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > ZINC04260654-1545 $$$$ ZINC04260703 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.3541 9.4639 -2.2639 C 0 0 0 0 0 0 -0.5366 8.4861 -3.0445 C 0 0 0 0 0 0 -0.3718 8.6539 -4.5622 C 0 0 0 0 0 0 -0.2941 7.0461 -2.6135 C 0 0 0 0 0 0 -1.3349 6.3008 -2.0201 C 0 0 0 0 0 0 -1.1177 4.9693 -1.6174 C 0 0 0 0 0 0 0.1464 4.3652 -1.8056 C 0 0 0 0 0 0 1.1891 5.1115 -2.4000 C 0 0 0 0 0 0 0.9686 6.4430 -2.8001 C 0 0 0 0 0 0 0.3691 3.0145 -1.3973 N 0 0 0 0 0 0 1.1307 2.7981 -0.2884 C 0 0 0 0 0 0 1.5278 3.7186 0.4330 O 0 0 0 0 0 0 1.4872 1.3459 0.1021 C 0 0 2 0 0 0 2.4624 1.1126 -0.3299 H 0 0 0 0 0 0 0.4418 0.3516 -0.4018 C 0 0 1 0 0 0 0.9150 -0.6205 -0.5507 H 0 0 0 0 0 0 -0.5661 0.2641 0.7432 C 0 0 0 0 0 0 0.3107 0.3957 1.9891 C 0 0 0 0 0 0 1.4874 1.1612 1.5585 N 0 0 0 0 0 0 2.5627 1.4534 2.3241 C 0 0 0 0 0 0 3.6565 1.7431 1.8422 O 0 0 0 0 0 0 2.4072 1.3749 3.8166 C 0 0 0 0 0 0 1.4100 2.1192 4.4841 C 0 0 0 0 0 0 1.2887 2.0564 5.8866 C 0 0 0 0 0 0 2.1770 1.2566 6.6478 C 0 0 0 0 0 0 3.1859 0.5372 5.9775 C 0 0 0 0 0 0 3.3091 0.6014 4.5759 C 0 0 0 0 0 0 2.1306 1.1344 8.0191 O 0 0 0 0 0 0 1.1542 1.8850 8.7257 C 0 0 0 0 0 0 -0.1681 0.7699 -1.6514 N 0 0 0 0 0 0 -0.2161 2.0231 -2.1304 C 0 0 0 0 0 0 -0.7868 2.2125 -3.2010 O 0 0 0 0 0 0 1.4126 9.2891 -2.4574 H 0 0 0 0 0 0 0.1350 10.4971 -2.5338 H 0 0 0 0 0 0 0.1936 9.3632 -1.1899 H 0 0 0 0 0 0 -1.5718 8.7343 -2.8050 H 0 0 0 0 0 0 -1.0422 7.9844 -5.1023 H 0 0 0 0 0 0 -0.6040 9.6728 -4.8728 H 0 0 0 0 0 0 0.6459 8.4339 -4.8850 H 0 0 0 0 0 0 -2.3075 6.7456 -1.8702 H 0 0 0 0 0 0 -1.9267 4.4138 -1.1664 H 0 0 0 0 0 0 2.1633 4.6688 -2.5469 H 0 0 0 0 0 0 1.7764 7.0008 -3.2502 H 0 0 0 0 0 0 -1.2708 1.0972 0.7041 H 0 0 0 0 0 0 -1.1453 -0.6603 0.7342 H 0 0 0 0 0 0 0.6311 -0.5856 2.3438 H 0 0 0 0 0 0 -0.2407 0.8812 2.7939 H 0 0 0 0 0 0 0.7405 2.7527 3.9194 H 0 0 0 0 0 0 0.5104 2.6387 6.3550 H 0 0 0 0 0 0 3.8780 -0.0641 6.5487 H 0 0 0 0 0 0 4.0997 0.0553 4.0808 H 0 0 0 0 0 0 1.2567 1.6931 9.7937 H 0 0 0 0 0 0 1.2854 2.9567 8.5696 H 0 0 0 0 0 0 0.1430 1.5974 8.4349 H 0 0 0 0 0 0 -0.6078 0.0680 -2.2296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 43 1 0 0 0 10 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 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 M END > ZINC04260703 > 13_S_19_11_15_14 > 15_R_30_13_17_16 > 28.3009 > 4.40917e-05 > 1 > 13_S_19_11_15_14 > 15_R_30_13_17_16 > 13_S_19_11_15_14 > 15_R_30_13_17_16 > ZINC04260703-1546 $$$$ ZINC04260715 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.0241 -3.5670 9.0602 C 0 0 0 0 0 0 1.9282 -3.7391 7.5370 C 0 0 0 0 0 0 1.0143 -4.9124 7.1532 C 0 0 0 0 0 0 1.4929 -2.4486 6.8564 C 0 0 0 0 0 0 2.3545 -1.8066 5.9417 C 0 0 0 0 0 0 1.9591 -0.6135 5.3074 C 0 0 0 0 0 0 0.6936 -0.0484 5.5822 C 0 0 0 0 0 0 -0.1705 -0.6899 6.4977 C 0 0 0 0 0 0 0.2288 -1.8826 7.1302 C 0 0 0 0 0 0 0.2881 1.1571 4.9355 N 0 0 0 0 0 0 -0.1514 1.0728 3.6498 C 0 0 0 0 0 0 -0.2567 0.0002 3.0516 O 0 0 0 0 0 0 -0.5445 2.3589 2.9019 C 0 0 2 0 0 0 0.3022 2.6492 2.2781 H 0 0 0 0 0 0 -0.9086 3.4936 3.8598 C 0 0 1 0 0 0 -0.6805 4.4463 3.3788 H 0 0 0 0 0 0 -2.4258 3.3679 4.0455 C 0 0 0 0 0 0 -2.9093 2.9179 2.6641 C 0 0 0 0 0 0 -1.7479 2.2536 2.0717 N 0 0 1 0 0 0 -1.7667 1.5177 0.5122 S 0 0 0 0 0 0 -0.3736 1.4487 0.0465 O 0 0 0 0 0 0 -2.7822 2.2406 -0.2677 O 0 0 0 0 0 0 -2.3805 -0.1452 0.8024 C 0 0 0 0 0 0 -1.5280 -1.2548 0.6478 C 0 0 0 0 0 0 -2.0182 -2.5558 0.8788 C 0 0 0 0 0 0 -3.3724 -2.7553 1.2513 C 0 0 0 0 0 0 -4.2189 -1.6345 1.3796 C 0 0 0 0 0 0 -3.7299 -0.3324 1.1552 C 0 0 0 0 0 0 -3.9343 -3.9880 1.4979 O 0 0 0 0 0 0 -3.0958 -5.1320 1.4250 C 0 0 0 0 0 0 -0.1721 3.4254 5.1085 N 0 0 0 0 0 0 0.3520 2.3162 5.6522 C 0 0 0 0 0 0 0.8713 2.4032 6.7617 O 0 0 0 0 0 0 1.0559 -3.3318 9.5024 H 0 0 0 0 0 0 2.3930 -4.4757 9.5362 H 0 0 0 0 0 0 2.7101 -2.7591 9.3173 H 0 0 0 0 0 0 2.9296 -3.9818 7.1782 H 0 0 0 0 0 0 0.9920 -5.0495 6.0715 H 0 0 0 0 0 0 1.3649 -5.8449 7.5959 H 0 0 0 0 0 0 -0.0108 -4.7524 7.4876 H 0 0 0 0 0 0 3.3248 -2.2255 5.7190 H 0 0 0 0 0 0 2.6290 -0.1366 4.6070 H 0 0 0 0 0 0 -1.1410 -0.2711 6.7187 H 0 0 0 0 0 0 -0.4416 -2.3619 7.8280 H 0 0 0 0 0 0 -2.6656 2.6011 4.7842 H 0 0 0 0 0 0 -2.8928 4.2996 4.3675 H 0 0 0 0 0 0 -3.1854 3.7690 2.0393 H 0 0 0 0 0 0 -3.7627 2.2427 2.7226 H 0 0 0 0 0 0 -0.4939 -1.0986 0.3774 H 0 0 0 0 0 0 -1.3318 -3.3808 0.7682 H 0 0 0 0 0 0 -5.2540 -1.7799 1.6521 H 0 0 0 0 0 0 -4.3839 0.5217 1.2405 H 0 0 0 0 0 0 -2.2744 -5.0710 2.1405 H 0 0 0 0 0 0 -3.6780 -6.0209 1.6674 H 0 0 0 0 0 0 -2.6920 -5.2668 0.4207 H 0 0 0 0 0 0 -0.0763 4.2677 5.6572 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 10 32 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 33 2 0 0 0 M END > ZINC04260715 > 13_S_19_11_15_14 > 15_R_31_13_17_16 > -0.231545 > 7.89165e-05 > 1 > 13_S_19_11_15_14 > 15_R_31_13_17_16 > 19_R_20_13_18 > 13_S_19_11_15_14 > 15_R_31_13_17_16 > 19_R_20_13_18 > ZINC04260715-1547 $$$$ ZINC04260741 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -12.0705 -0.7740 -2.9041 C 0 0 0 0 0 0 -11.5813 0.1727 -4.0216 C 0 0 0 0 0 0 -12.4555 1.4416 -3.9755 C 0 0 0 0 0 0 -11.7908 -0.5450 -5.3694 C 0 0 0 0 0 0 -10.0994 0.5625 -3.8719 C 0 0 0 0 0 0 -9.2882 0.0689 -2.8205 C 0 0 0 0 0 0 -7.9350 0.4457 -2.7158 C 0 0 0 0 0 0 -7.3650 1.3348 -3.6479 C 0 0 0 0 0 0 -8.1571 1.8120 -4.7134 C 0 0 0 0 0 0 -9.5097 1.4343 -4.8175 C 0 0 0 0 0 0 -5.9169 1.7111 -3.5194 C 0 0 0 0 0 0 -5.0560 0.8391 -3.6180 O 0 0 0 0 0 0 -5.6169 3.0059 -3.2673 N 0 0 0 0 0 0 -6.5498 4.1390 -3.2880 C 0 0 0 0 0 0 -5.7151 5.3646 -2.9142 C 0 0 0 0 0 0 -4.3019 4.9648 -3.3374 C 0 0 2 0 0 0 -4.1791 5.1218 -4.4104 H 0 0 0 0 0 0 -4.2414 3.4674 -3.0384 C 0 0 1 0 0 0 -3.5444 2.9735 -3.7185 H 0 0 0 0 0 0 -3.7623 3.2019 -1.5905 C 0 0 0 0 0 0 -4.1380 2.1761 -1.0151 O 0 0 0 0 0 0 -2.9441 4.1117 -0.9912 N 0 0 0 0 0 0 -2.6233 5.3233 -1.5304 C 0 0 0 0 0 0 -1.7947 6.0898 -1.0461 O 0 0 0 0 0 0 -3.2773 5.7165 -2.6347 N 0 0 0 0 0 0 -2.2612 3.7107 0.2583 C 0 0 0 0 0 0 -0.9913 2.9104 0.0049 C 0 0 0 0 0 0 -1.0427 1.5033 -0.0843 C 0 0 0 0 0 0 0.1303 0.7662 -0.3367 C 0 0 0 0 0 0 1.3599 1.4327 -0.5013 C 0 0 0 0 0 0 1.4152 2.8372 -0.4149 C 0 0 0 0 0 0 0.2418 3.5745 -0.1635 C 0 0 0 0 0 0 -11.9724 -0.3182 -1.9181 H 0 0 0 0 0 0 -13.1229 -1.0287 -3.0330 H 0 0 0 0 0 0 -11.5161 -1.7134 -2.9003 H 0 0 0 0 0 0 -12.2251 2.1306 -4.7878 H 0 0 0 0 0 0 -13.5155 1.1985 -4.0546 H 0 0 0 0 0 0 -12.3122 1.9821 -3.0391 H 0 0 0 0 0 0 -11.1683 -1.4381 -5.4382 H 0 0 0 0 0 0 -12.8275 -0.8574 -5.4986 H 0 0 0 0 0 0 -11.5407 0.0911 -6.2182 H 0 0 0 0 0 0 -9.6758 -0.6094 -2.0767 H 0 0 0 0 0 0 -7.3276 0.0520 -1.9122 H 0 0 0 0 0 0 -7.7281 2.4587 -5.4642 H 0 0 0 0 0 0 -10.0929 1.8160 -5.6421 H 0 0 0 0 0 0 -6.9540 4.2655 -4.2924 H 0 0 0 0 0 0 -7.3838 3.9918 -2.5993 H 0 0 0 0 0 0 -6.0664 6.2754 -3.4012 H 0 0 0 0 0 0 -5.7680 5.5251 -1.8355 H 0 0 0 0 0 0 -3.0119 6.6209 -2.9979 H 0 0 0 0 0 0 -2.9247 3.1264 0.8987 H 0 0 0 0 0 0 -2.0129 4.5755 0.8766 H 0 0 0 0 0 0 -1.9839 0.9844 0.0351 H 0 0 0 0 0 0 0.0845 -0.3110 -0.4055 H 0 0 0 0 0 0 2.2595 0.8667 -0.6947 H 0 0 0 0 0 0 2.3573 3.3503 -0.5421 H 0 0 0 0 0 0 0.2909 4.6528 -0.1024 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 25 1 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 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04260741 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > 3.55314 > 6.34674e-05 > 1 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > 16_R_25_18_15_17 > 18_S_13_20_16_19 > ZINC04260741-1548 $$$$ ZINC04273449 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 6.4354 -6.9118 2.6772 C 0 0 0 0 0 0 6.5345 -6.0487 1.4060 C 0 0 0 0 0 0 5.2431 -5.9555 0.6877 N 0 0 0 0 0 0 4.8895 -6.9954 -0.2384 C 0 0 0 0 0 0 5.6720 -8.1702 -0.3954 C 0 0 0 0 0 0 5.2904 -9.1763 -1.3017 C 0 0 0 0 0 0 4.1200 -9.0272 -2.0628 C 0 0 0 0 0 0 3.3351 -7.8708 -1.9131 C 0 0 0 0 0 0 3.7153 -6.8532 -1.0057 C 0 0 0 0 0 0 2.9241 -5.6287 -0.8233 C 0 0 0 0 0 0 3.2242 -4.6870 0.1230 C 0 0 0 0 0 0 4.4097 -4.9123 0.9963 C 0 0 0 0 0 0 4.6484 -4.2386 2.0037 O 0 0 0 0 0 0 2.4392 -3.3808 0.2173 C 0 0 0 0 0 0 1.3157 -3.2736 -0.3944 N 0 0 0 0 0 0 0.5307 -2.1219 -0.3788 C 0 0 0 0 0 0 -0.5252 -1.9115 0.4127 C 0 0 0 0 0 0 -1.0684 -0.6845 0.1314 N 0 0 0 0 0 0 -0.3161 -0.1211 -0.9089 N 0 0 0 0 0 0 0.6821 -0.9677 -1.2568 C 0 0 0 0 0 0 1.5528 -0.7802 -2.1075 O 0 0 0 0 0 0 -0.7348 1.0430 -1.6193 C 0 0 0 0 0 0 0.2100 1.9828 -2.0922 C 0 0 0 0 0 0 -0.2149 3.1400 -2.7736 C 0 0 0 0 0 0 -1.5875 3.3700 -2.9857 C 0 0 0 0 0 0 -2.5356 2.4409 -2.5169 C 0 0 0 0 0 0 -2.1113 1.2834 -1.8356 C 0 0 0 0 0 0 -1.4417 0.2778 1.1655 C 0 0 0 0 0 0 -1.1065 -2.8226 1.4758 C 0 0 0 0 0 0 2.9985 -2.2184 1.0556 C 0 0 0 0 0 0 1.9159 -5.5135 -1.7080 O 0 0 0 0 0 0 5.7346 -6.4776 3.3914 H 0 0 0 0 0 0 6.0980 -7.9248 2.4585 H 0 0 0 0 0 0 7.4039 -6.9842 3.1723 H 0 0 0 0 0 0 7.3127 -6.4252 0.7435 H 0 0 0 0 0 0 6.9067 -5.0588 1.6779 H 0 0 0 0 0 0 6.5705 -8.3412 0.1759 H 0 0 0 0 0 0 5.8947 -10.0655 -1.4095 H 0 0 0 0 0 0 3.8211 -9.7974 -2.7592 H 0 0 0 0 0 0 2.4366 -7.7736 -2.5051 H 0 0 0 0 0 0 1.2672 1.8196 -1.9374 H 0 0 0 0 0 0 0.5150 3.8494 -3.1359 H 0 0 0 0 0 0 -1.9122 4.2566 -3.5115 H 0 0 0 0 0 0 -3.5890 2.6133 -2.6837 H 0 0 0 0 0 0 -2.8475 0.5726 -1.4892 H 0 0 0 0 0 0 -2.4483 0.6548 0.9846 H 0 0 0 0 0 0 -1.4314 -0.1797 2.1550 H 0 0 0 0 0 0 -0.7587 1.1283 1.1925 H 0 0 0 0 0 0 -1.2726 -3.8166 1.0597 H 0 0 0 0 0 0 -0.4127 -2.9159 2.3112 H 0 0 0 0 0 0 -2.0598 -2.4507 1.8506 H 0 0 0 0 0 0 2.8513 -2.4148 2.1176 H 0 0 0 0 0 0 4.0623 -2.0830 0.8618 H 0 0 0 0 0 0 2.5420 -1.2560 0.8372 H 0 0 0 0 0 0 1.4649 -4.6973 -1.4995 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 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 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 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 30 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 17 29 1 0 0 0 18 19 1 0 0 0 18 28 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 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 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04273449 > 96.8241 > 5.50969e-05 > 1 > ZINC04273449-1549 $$$$ ZINC04274445 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.0684 1.1313 0.1868 C 0 0 0 0 0 0 -0.7287 1.4781 1.3098 O 0 0 0 0 0 0 -2.0358 1.0502 1.3371 C 0 0 0 0 0 0 -2.6483 0.2829 0.3112 C 0 0 0 0 0 0 -3.9982 -0.1169 0.4164 C 0 0 0 0 0 0 -4.7627 0.2399 1.5446 C 0 0 0 0 0 0 -4.1349 1.0095 2.5649 C 0 0 0 0 0 0 -2.7919 1.4122 2.4694 C 0 0 0 0 0 0 -5.1350 1.1840 3.5051 N 0 0 0 0 0 0 -5.1026 1.6727 4.3843 H 0 0 0 0 0 0 -6.2284 0.5612 3.0429 C 0 0 0 0 0 0 -6.0821 -0.0348 1.8603 N 0 0 0 0 0 0 -7.7077 0.5775 3.9895 S 0 0 0 0 0 0 -8.7608 -0.4335 2.9109 C 0 0 0 0 0 0 -10.1241 -0.5989 3.5538 C 0 0 0 0 0 0 -11.1970 0.2381 3.1775 C 0 0 0 0 0 0 -12.4597 0.0951 3.7883 C 0 0 0 0 0 0 -12.6558 -0.8897 4.7770 C 0 0 0 0 0 0 -11.5867 -1.7296 5.1452 C 0 0 0 0 0 0 -10.3199 -1.5804 4.5485 C 0 0 0 0 0 0 -11.8341 -2.9871 6.3984 S 0 0 0 0 0 0 -10.5356 -3.2881 7.0184 O 0 0 0 0 0 0 -12.9873 -2.5995 7.2239 O 0 0 0 0 0 0 -12.3032 -4.3881 5.4985 N 0 0 0 0 0 0 -13.6567 -4.4536 4.9209 C 0 0 0 0 0 0 -13.6298 -4.1424 3.4129 C 0 0 0 0 0 0 -12.6944 -4.9873 2.7545 O 0 0 0 0 0 0 -11.3689 -4.7909 3.2306 C 0 0 0 0 0 0 -11.2859 -5.1279 4.7313 C 0 0 0 0 0 0 0.1649 0.0495 0.0854 H 0 0 0 0 0 0 1.0702 1.5404 0.3168 H 0 0 0 0 0 0 -0.3400 1.5470 -0.7353 H 0 0 0 0 0 0 -2.1010 -0.0133 -0.5711 H 0 0 0 0 0 0 -4.4592 -0.6997 -0.3652 H 0 0 0 0 0 0 -2.3299 1.9950 3.2510 H 0 0 0 0 0 0 -8.8529 0.0420 1.9335 H 0 0 0 0 0 0 -8.3007 -1.4103 2.7554 H 0 0 0 0 0 0 -11.0511 1.0014 2.4258 H 0 0 0 0 0 0 -13.2749 0.7447 3.5031 H 0 0 0 0 0 0 -13.6165 -1.0055 5.2576 H 0 0 0 0 0 0 -9.5067 -2.2191 4.8623 H 0 0 0 0 0 0 -14.0494 -5.4587 5.0769 H 0 0 0 0 0 0 -14.3311 -3.7755 5.4448 H 0 0 0 0 0 0 -13.3820 -3.0975 3.2265 H 0 0 0 0 0 0 -14.6172 -4.3094 2.9819 H 0 0 0 0 0 0 -11.0527 -3.7668 3.0339 H 0 0 0 0 0 0 -10.6948 -5.4371 2.6678 H 0 0 0 0 0 0 -10.2877 -4.9237 5.1199 H 0 0 0 0 0 0 -11.4577 -6.1952 4.8728 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 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 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 29 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04274445 > -27.1383 > 7.26992e-05 > 1 > ZINC04274445-1550 $$$$ ZINC04281040 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.8115 17.0995 2.7588 C 0 0 0 0 0 0 0.0038 17.1147 1.4579 C 0 0 0 0 0 0 -0.5385 15.8252 1.2312 O 0 0 0 0 0 0 -1.2865 15.6056 0.1328 C 0 0 0 0 0 0 -1.5374 16.4792 -0.6979 O 0 0 0 0 0 0 -1.7351 14.2788 0.0881 N 0 0 0 0 0 0 -2.6549 13.8538 -0.9846 C 0 0 0 0 0 0 -2.2713 12.4936 -1.6029 C 0 0 0 0 0 0 -1.9654 11.4686 -0.5469 C 0 0 0 0 0 0 -1.5773 11.8773 0.6972 C 0 0 0 0 0 0 -1.2820 10.5317 1.7557 S 0 0 0 0 0 0 -1.6766 9.3704 0.4978 C 0 0 0 0 0 0 -2.0156 10.0392 -0.6606 C 0 0 0 0 0 0 -2.3923 9.4504 -1.9040 C 0 0 0 0 0 0 -2.6980 8.9578 -2.9055 N 0 0 0 0 0 0 -1.6487 8.0171 0.6551 N 0 0 0 0 0 0 -1.3078 7.2733 1.7219 C 0 0 0 0 0 0 -0.9448 7.7273 2.8054 O 0 0 0 0 0 0 -1.4052 5.7535 1.5220 C 0 0 2 0 0 0 -2.2754 5.4011 2.0780 H 0 0 0 0 0 0 -0.1416 5.0211 2.0162 C 0 0 0 0 0 0 -0.3124 3.6144 1.8674 O 0 0 0 0 0 0 -0.8226 3.2258 0.6505 C 0 0 0 0 0 0 -0.7182 1.8743 0.2695 C 0 0 0 0 0 0 -1.2159 1.4473 -0.9770 C 0 0 0 0 0 0 -1.8228 2.3733 -1.8475 C 0 0 0 0 0 0 -1.9410 3.7242 -1.4673 C 0 0 0 0 0 0 -1.4558 4.1543 -0.2171 C 0 0 0 0 0 0 -1.6000 5.4769 0.1311 O 0 0 0 0 0 0 -1.4038 13.2946 1.1400 C 0 0 0 0 0 0 0.1826 16.8305 3.6078 H 0 0 0 0 0 0 1.6293 16.3806 2.7043 H 0 0 0 0 0 0 1.2417 18.0808 2.9591 H 0 0 0 0 0 0 0.6427 17.4001 0.6208 H 0 0 0 0 0 0 -0.8009 17.8487 1.5220 H 0 0 0 0 0 0 -2.7383 14.5952 -1.7812 H 0 0 0 0 0 0 -3.6483 13.7792 -0.5405 H 0 0 0 0 0 0 -1.3989 12.6252 -2.2443 H 0 0 0 0 0 0 -3.0804 12.1621 -2.2549 H 0 0 0 0 0 0 -1.9026 7.4534 -0.1459 H 0 0 0 0 0 0 0.0456 5.2347 3.0693 H 0 0 0 0 0 0 0.7401 5.3447 1.4607 H 0 0 0 0 0 0 -0.2459 1.1664 0.9346 H 0 0 0 0 0 0 -1.1278 0.4099 -1.2660 H 0 0 0 0 0 0 -2.2013 2.0473 -2.8056 H 0 0 0 0 0 0 -2.4128 4.4315 -2.1336 H 0 0 0 0 0 0 -2.0311 13.4889 2.0109 H 0 0 0 0 0 0 -0.3693 13.4128 1.4666 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 30 1 0 0 0 6 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 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 3 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 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 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04281040 > 19_S_29_17_21_20 > 21.9589 > 4.56604e-05 > 1 > 19_S_29_17_21_20 > 19_S_29_17_21_20 > ZINC04281040-1551 $$$$ ZINC04281758 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3892 8.3809 0.3504 C 0 0 0 0 0 0 -1.4927 7.4662 0.0915 N 0 0 0 0 0 0 -1.4611 6.1608 0.3843 C 0 0 0 0 0 0 -0.4664 5.6186 0.8683 O 0 0 0 0 0 0 -2.6900 5.3932 -0.0037 C 0 0 0 0 0 0 -3.9911 5.9836 -0.1160 C 0 0 0 0 0 0 -4.9609 5.0931 -0.4864 C 0 0 0 0 0 0 -4.3099 3.4970 -0.6863 S 0 0 0 0 0 0 -2.6929 4.0322 -0.2558 C 0 0 0 0 0 0 -1.6146 3.2080 -0.1630 N 0 0 0 0 0 0 -1.4471 1.9477 -0.5944 C 0 0 0 0 0 0 -2.3084 1.2643 -1.1451 O 0 0 0 0 0 0 -0.0941 1.3619 -0.2963 C 0 0 0 0 0 0 1.0698 2.1711 -0.2817 C 0 0 0 0 0 0 2.3311 1.5987 -0.0184 C 0 0 0 0 0 0 2.4350 0.2151 0.2207 C 0 0 0 0 0 0 1.2885 -0.6009 0.2027 C 0 0 0 0 0 0 0.0283 -0.0273 -0.0620 C 0 0 0 0 0 0 4.0408 -0.5151 0.5370 S 0 0 0 0 0 0 4.9569 0.5455 0.9827 O 0 0 0 0 0 0 3.8535 -1.7366 1.3340 O 0 0 0 0 0 0 4.5452 -0.9972 -1.0471 N 0 0 0 0 0 0 4.0126 -2.2407 -1.6309 C 0 0 0 0 0 0 5.1399 -3.2552 -1.8788 C 0 0 0 0 0 0 5.8992 -3.0312 -3.1940 C 0 0 0 0 0 0 6.5948 -1.6662 -3.2912 C 0 0 0 0 0 0 5.6084 -0.4872 -3.3112 C 0 0 0 0 0 0 5.1936 0.0087 -1.9120 C 0 0 0 0 0 0 0.5028 8.0752 -0.1990 H 0 0 0 0 0 0 -0.6515 9.3927 0.0414 H 0 0 0 0 0 0 -0.1442 8.4000 1.4136 H 0 0 0 0 0 0 -2.3182 7.8273 -0.3593 H 0 0 0 0 0 0 -4.1759 7.0298 0.0787 H 0 0 0 0 0 0 -6.0163 5.2638 -0.6464 H 0 0 0 0 0 0 -0.8064 3.6193 0.2862 H 0 0 0 0 0 0 1.0113 3.2328 -0.4769 H 0 0 0 0 0 0 3.2218 2.2103 -0.0009 H 0 0 0 0 0 0 1.3838 -1.6605 0.3906 H 0 0 0 0 0 0 -0.8521 -0.6553 -0.0832 H 0 0 0 0 0 0 3.3054 -2.6840 -0.9292 H 0 0 0 0 0 0 3.4353 -2.0326 -2.5316 H 0 0 0 0 0 0 4.7052 -4.2550 -1.9065 H 0 0 0 0 0 0 5.8311 -3.2583 -1.0342 H 0 0 0 0 0 0 5.2172 -3.1562 -4.0359 H 0 0 0 0 0 0 6.6493 -3.8159 -3.2998 H 0 0 0 0 0 0 7.1751 -1.6490 -4.2145 H 0 0 0 0 0 0 7.3158 -1.5453 -2.4812 H 0 0 0 0 0 0 4.7367 -0.7194 -3.9237 H 0 0 0 0 0 0 6.0937 0.3487 -3.8165 H 0 0 0 0 0 0 4.5181 0.8578 -2.0192 H 0 0 0 0 0 0 6.0719 0.3903 -1.3886 H 0 0 0 0 0 0 1 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 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 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 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 28 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 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04281758 > 7.81145 > 0.000120804 > 1 > ZINC04281758-1552 $$$$ ZINC04284104 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.0636 0.1539 -0.9552 C 0 0 0 0 0 0 0.0694 1.6325 -0.5396 C 0 0 0 0 0 0 -0.6474 2.5150 -1.5737 C 0 0 0 0 0 0 -0.6309 3.9995 -1.1644 C 0 0 0 0 0 0 0.7392 4.4698 -0.8824 N 0 0 0 0 0 0 1.5032 3.6440 0.0721 C 0 0 0 0 0 0 1.4988 2.1594 -0.3362 C 0 0 0 0 0 0 1.5807 5.4314 -2.0573 S 0 0 0 0 0 0 0.5957 6.3320 -2.6739 O 0 0 0 0 0 0 2.7824 5.9698 -1.4027 O 0 0 0 0 0 0 2.0970 4.2318 -3.2844 C 0 0 0 0 0 0 3.3541 3.6088 -3.1659 C 0 0 0 0 0 0 3.7551 2.6533 -4.1221 C 0 0 0 0 0 0 2.9049 2.3301 -5.2082 C 0 0 0 0 0 0 1.6451 2.9631 -5.3134 C 0 0 0 0 0 0 1.2443 3.9209 -4.3601 C 0 0 0 0 0 0 3.3021 1.2956 -6.2233 C 0 0 0 0 0 0 2.4497 0.5717 -6.7334 O 0 0 0 0 0 0 4.6021 1.2999 -6.5460 N 0 0 0 0 0 0 5.2784 0.4423 -7.4338 C 0 0 0 0 0 0 6.5890 0.6150 -7.5993 N 0 0 0 0 0 0 7.1427 -0.3009 -8.5036 C 0 0 0 0 0 0 6.2073 -1.1735 -9.0109 C 0 0 0 0 0 0 4.6085 -0.8817 -8.3809 S 0 0 0 0 0 0 8.6243 -0.2395 -8.8098 C 0 0 0 0 0 0 8.9718 1.1326 -9.4159 C 0 0 0 0 0 0 9.4307 -0.4640 -7.5176 C 0 0 0 0 0 0 9.0281 -1.3290 -9.8239 C 0 0 0 0 0 0 0.5536 -0.4683 -0.2055 H 0 0 0 0 0 0 -0.9547 -0.2177 -1.0736 H 0 0 0 0 0 0 0.5832 0.0037 -1.9025 H 0 0 0 0 0 0 -0.4636 1.7169 0.4088 H 0 0 0 0 0 0 -0.1802 2.3927 -2.5504 H 0 0 0 0 0 0 -1.6807 2.1862 -1.6916 H 0 0 0 0 0 0 -1.2350 4.1422 -0.2678 H 0 0 0 0 0 0 -1.0899 4.6152 -1.9389 H 0 0 0 0 0 0 1.0559 3.7572 1.0602 H 0 0 0 0 0 0 2.5252 4.0147 0.1588 H 0 0 0 0 0 0 2.0059 1.5737 0.4317 H 0 0 0 0 0 0 2.0764 2.0234 -1.2501 H 0 0 0 0 0 0 3.9952 3.8620 -2.3335 H 0 0 0 0 0 0 4.7118 2.1648 -4.0026 H 0 0 0 0 0 0 0.9833 2.7127 -6.1317 H 0 0 0 0 0 0 0.2848 4.4117 -4.4390 H 0 0 0 0 0 0 5.1755 1.9959 -6.1024 H 0 0 0 0 0 0 6.3566 -1.9731 -9.7195 H 0 0 0 0 0 0 8.7422 1.9431 -8.7232 H 0 0 0 0 0 0 10.0310 1.2059 -9.6631 H 0 0 0 0 0 0 8.4039 1.3156 -10.3287 H 0 0 0 0 0 0 9.1925 -1.4279 -7.0668 H 0 0 0 0 0 0 10.5043 -0.4410 -7.7053 H 0 0 0 0 0 0 9.2135 0.3044 -6.7748 H 0 0 0 0 0 0 8.4954 -1.2126 -10.7686 H 0 0 0 0 0 0 10.0945 -1.2880 -10.0474 H 0 0 0 0 0 0 8.8161 -2.3285 -9.4423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 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 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC04284104 > -27.7484 > 8.95172e-05 > 1 > ZINC04284104-1553 $$$$ ZINC04284961 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -5.0670 -4.3767 -0.4308 C 0 0 0 0 0 0 -4.3169 -3.3316 -1.1936 C 0 0 0 0 0 0 -3.4176 -2.4347 -0.6999 C 0 0 0 0 0 0 -2.9558 -1.6124 -1.7620 C 0 0 0 0 0 0 -3.6141 -2.0185 -2.9015 C 0 0 0 0 0 0 -4.4188 -3.1171 -2.5702 N 0 0 0 0 0 0 -5.2605 -3.8567 -3.5265 C 0 0 1 0 0 0 -4.8797 -3.6465 -4.5239 H 0 0 0 0 0 0 -5.1425 -5.3865 -3.4042 C 0 0 0 0 0 0 -6.7160 -3.3593 -3.4897 C 0 0 0 0 0 0 -7.4311 -3.9133 -4.5844 O 0 0 0 0 0 0 -8.7814 -3.4844 -4.6257 C 0 0 0 0 0 0 -3.5671 -1.4787 -4.3066 C 0 0 0 0 0 0 -1.9510 -0.5152 -1.6962 C 0 0 0 0 0 0 -1.5059 0.0649 -2.6897 O 0 0 0 0 0 0 -1.4673 -0.1297 -0.2916 C 0 0 0 0 0 0 -0.5265 0.9932 -0.3514 N 0 0 0 0 0 0 0.7905 0.8593 -0.5229 C 0 0 0 0 0 0 1.4148 -0.2022 -0.5625 O 0 0 0 0 0 0 1.4089 2.2540 -0.6837 C 0 0 2 0 0 0 2.0574 2.4367 -2.0758 C 0 0 0 0 0 0 3.4636 1.8313 -2.1494 C 0 0 0 0 0 0 4.3965 2.4694 -1.1152 C 0 0 0 0 0 0 3.7763 2.6316 0.2660 C 0 0 0 0 0 0 2.3725 2.5550 0.4777 C 0 0 0 0 0 0 1.8689 2.7620 1.7864 C 0 0 0 0 0 0 2.7366 3.0257 2.8619 C 0 0 0 0 0 0 4.1232 3.0911 2.6447 C 0 0 0 0 0 0 4.6383 2.8972 1.3509 C 0 0 0 0 0 0 0.1848 3.0297 -0.6017 N 0 0 0 0 0 0 -0.8982 2.2771 -0.4055 C 0 0 0 0 0 0 -2.0409 2.7107 -0.2920 O 0 0 0 0 0 0 -4.6269 -5.3620 -0.5830 H 0 0 0 0 0 0 -5.0293 -4.1696 0.6388 H 0 0 0 0 0 0 -6.1180 -4.4107 -0.7113 H 0 0 0 0 0 0 -3.1168 -2.3779 0.3362 H 0 0 0 0 0 0 -4.1040 -5.6933 -3.2782 H 0 0 0 0 0 0 -5.7269 -5.7869 -2.5791 H 0 0 0 0 0 0 -5.5187 -5.8655 -4.3084 H 0 0 0 0 0 0 -7.1967 -3.6316 -2.5502 H 0 0 0 0 0 0 -6.7341 -2.2702 -3.5576 H 0 0 0 0 0 0 -8.8493 -2.4008 -4.7316 H 0 0 0 0 0 0 -9.2836 -3.9370 -5.4808 H 0 0 0 0 0 0 -9.3188 -3.7826 -3.7244 H 0 0 0 0 0 0 -2.8953 -2.0714 -4.9274 H 0 0 0 0 0 0 -4.5529 -1.4733 -4.7704 H 0 0 0 0 0 0 -3.2276 -0.4454 -4.3413 H 0 0 0 0 0 0 -0.9961 -0.9968 0.1730 H 0 0 0 0 0 0 -2.3299 0.1314 0.3229 H 0 0 0 0 0 0 1.4271 1.9999 -2.8530 H 0 0 0 0 0 0 2.1284 3.5000 -2.3073 H 0 0 0 0 0 0 3.8806 1.9464 -3.1502 H 0 0 0 0 0 0 3.4078 0.7573 -1.9679 H 0 0 0 0 0 0 4.6938 3.4610 -1.4588 H 0 0 0 0 0 0 5.3124 1.8816 -1.0375 H 0 0 0 0 0 0 0.8084 2.7125 1.9840 H 0 0 0 0 0 0 2.3380 3.1758 3.8549 H 0 0 0 0 0 0 4.7919 3.2929 3.4690 H 0 0 0 0 0 0 5.7054 2.9581 1.1924 H 0 0 0 0 0 0 0.1598 4.0341 -0.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 16 49 1 0 0 0 17 31 1 0 0 0 17 18 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 30 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 23 55 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 32 2 0 0 0 M END > ZINC04284961 > 7_S_6_10_9_8 > 20_S_30_18_25_21 > 4.34116 > 8.21974e-05 > 1 > 7_S_6_10_9_8 > 20_S_30_18_25_21 > 7_S_6_10_9_8 > 20_S_30_18_25_21 > ZINC04284961-1554 $$$$ ZINC04285312 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.4064 4.8889 -4.9336 C 0 0 0 0 0 0 -3.5190 4.0530 -4.0348 C 0 0 0 0 0 0 -3.8879 2.7344 -3.7036 C 0 0 0 0 0 0 -3.0660 1.9553 -2.8665 C 0 0 0 0 0 0 -1.8586 2.4876 -2.3533 C 0 0 0 0 0 0 -1.5019 3.8133 -2.6810 C 0 0 0 0 0 0 -2.3243 4.5914 -3.5180 C 0 0 0 0 0 0 -0.9807 1.7760 -1.4914 N 0 0 0 0 0 0 -0.9175 0.4637 -1.2023 C 0 0 0 0 0 0 -1.6584 -0.3909 -1.6841 O 0 0 0 0 0 0 0.1740 0.0356 -0.2051 C 0 0 1 0 0 0 -0.3532 -0.3039 0.6892 H 0 0 0 0 0 0 1.0196 -1.1224 -0.7681 C 0 0 0 0 0 0 1.0175 1.1531 0.0949 O 0 0 0 0 0 0 1.6441 1.2395 1.2781 C 0 0 0 0 0 0 1.5721 0.4197 2.1932 O 0 0 0 0 0 0 2.4889 2.5016 1.3942 C 0 0 0 0 0 0 3.1821 2.6239 2.7564 C 0 0 0 0 0 0 4.1198 4.1768 2.8022 S 0 0 0 0 0 0 5.1793 4.0649 1.7900 O 0 0 0 0 0 0 3.1390 5.2679 2.7151 O 0 0 0 0 0 0 4.8699 4.1992 4.4268 C 0 0 0 0 0 0 4.1670 4.7594 5.5107 C 0 0 0 0 0 0 4.7393 4.7376 6.7983 C 0 0 0 0 0 0 6.0073 4.1503 6.9986 C 0 0 0 0 0 0 6.7005 3.5803 5.9089 C 0 0 0 0 0 0 6.1298 3.6012 4.6205 C 0 0 0 0 0 0 6.6215 4.1270 8.3832 C 0 0 0 0 0 0 -4.9397 4.2601 -5.6472 H 0 0 0 0 0 0 -5.1407 5.4315 -4.3377 H 0 0 0 0 0 0 -3.8186 5.6130 -5.4985 H 0 0 0 0 0 0 -4.8052 2.3115 -4.0870 H 0 0 0 0 0 0 -3.3904 0.9536 -2.6290 H 0 0 0 0 0 0 -0.5903 4.2478 -2.2974 H 0 0 0 0 0 0 -2.0334 5.6034 -3.7603 H 0 0 0 0 0 0 -0.2508 2.3154 -1.0521 H 0 0 0 0 0 0 1.5462 -0.8244 -1.6750 H 0 0 0 0 0 0 1.7605 -1.4595 -0.0433 H 0 0 0 0 0 0 0.3947 -1.9817 -1.0153 H 0 0 0 0 0 0 3.2343 2.5026 0.5983 H 0 0 0 0 0 0 1.8495 3.3689 1.2276 H 0 0 0 0 0 0 2.4613 2.6390 3.5721 H 0 0 0 0 0 0 3.8755 1.8020 2.9262 H 0 0 0 0 0 0 3.1974 5.2073 5.3455 H 0 0 0 0 0 0 4.2017 5.1733 7.6287 H 0 0 0 0 0 0 7.6705 3.1265 6.0556 H 0 0 0 0 0 0 6.6519 3.1688 3.7788 H 0 0 0 0 0 0 7.7103 4.1526 8.3277 H 0 0 0 0 0 0 6.2964 4.9875 8.9689 H 0 0 0 0 0 0 6.3258 3.2204 8.9118 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 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 18 42 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04285312 > 11_R_14_9_13_12 > -45.183 > 6.48673e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC04285312-1555 $$$$ ZINC04285336 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.5913 4.2406 -3.4585 C 0 0 0 0 0 0 -3.3911 3.2224 -2.6078 C 0 0 0 0 0 0 -3.5206 1.7573 -2.9808 C 0 0 0 0 0 0 -2.2728 1.0234 -2.8150 N 0 0 0 0 0 0 -1.9149 0.1323 -1.8614 C 0 0 0 0 0 0 -0.6924 -0.3729 -2.0588 N 0 0 0 0 0 0 -0.2122 0.2227 -3.2006 N 0 0 0 0 0 0 -1.1840 1.0366 -3.6095 C 0 0 0 0 0 0 -1.0945 2.0402 -5.0564 S 0 0 0 0 0 0 0.7143 2.0094 -5.3247 C 0 0 0 0 0 0 1.2131 3.0420 -6.3363 C 0 0 0 0 0 0 2.3830 3.0065 -6.7094 O 0 0 0 0 0 0 0.3088 3.9441 -6.7474 N 0 0 0 0 0 0 0.4415 4.9913 -7.5976 C 0 0 0 0 0 0 1.5551 5.4126 -8.2678 C 0 0 0 0 0 0 1.0836 6.5622 -8.9608 C 0 0 0 0 0 0 -0.1983 6.8135 -8.7265 N 0 0 0 0 0 0 -0.6136 5.8290 -7.8979 N 0 0 0 0 0 0 -1.9848 5.8074 -7.3935 C 0 0 0 0 0 0 -3.0558 6.2310 -8.4051 C 0 0 0 0 0 0 -4.2750 6.5368 -7.5321 C 0 0 0 0 0 0 -3.7114 7.0658 -6.2033 C 0 0 0 0 0 0 -2.2043 6.7612 -6.2148 C 0 0 0 0 0 0 -2.7443 -0.2813 -0.7330 C 0 0 0 0 0 0 -3.2929 0.6727 0.1517 C 0 0 0 0 0 0 -4.0970 0.2593 1.2323 C 0 0 0 0 0 0 -4.3524 -1.1106 1.4363 C 0 0 0 0 0 0 -3.7997 -2.0673 0.5630 C 0 0 0 0 0 0 -2.9959 -1.6531 -0.5174 C 0 0 0 0 0 0 -3.8635 4.0695 -4.4903 H 0 0 0 0 0 0 -3.4848 5.2659 -3.1337 H 0 0 0 0 0 0 -3.1196 3.4408 -1.5848 H 0 0 0 0 0 0 -4.3007 1.2965 -2.3748 H 0 0 0 0 0 0 -3.8433 1.6582 -4.0182 H 0 0 0 0 0 0 1.2242 2.2034 -4.3802 H 0 0 0 0 0 0 1.0152 1.0132 -5.6509 H 0 0 0 0 0 0 -0.6086 3.8104 -6.3496 H 0 0 0 0 0 0 2.5471 4.9848 -8.2632 H 0 0 0 0 0 0 1.6319 7.2235 -9.6162 H 0 0 0 0 0 0 -2.2182 4.7916 -7.0721 H 0 0 0 0 0 0 -2.7586 7.1391 -8.9321 H 0 0 0 0 0 0 -3.2521 5.4642 -9.1549 H 0 0 0 0 0 0 -4.8364 5.6187 -7.3530 H 0 0 0 0 0 0 -4.9533 7.2460 -8.0084 H 0 0 0 0 0 0 -4.2090 6.5877 -5.3592 H 0 0 0 0 0 0 -3.8773 8.1400 -6.1090 H 0 0 0 0 0 0 -1.8542 6.3400 -5.2721 H 0 0 0 0 0 0 -1.6511 7.6874 -6.3822 H 0 0 0 0 0 0 -3.0897 1.7231 0.0093 H 0 0 0 0 0 0 -4.5136 0.9919 1.9087 H 0 0 0 0 0 0 -4.9662 -1.4288 2.2670 H 0 0 0 0 0 0 -3.9880 -3.1192 0.7234 H 0 0 0 0 0 0 -2.5663 -2.3882 -1.1837 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 32 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 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 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 18 19 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04285336 > 19.4477 > 0.000106148 > 1 > ZINC04285336-1556 $$$$ ZINC04292102 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.0090 2.3241 0.0776 C 0 0 0 0 0 0 0.2738 1.5236 0.1634 C 0 0 0 0 0 0 1.4748 2.1493 0.5557 C 0 0 0 0 0 0 2.6665 1.4033 0.6339 C 0 0 0 0 0 0 2.6616 0.0301 0.3223 C 0 0 0 0 0 0 1.4620 -0.6021 -0.0669 C 0 0 0 0 0 0 0.2700 0.1478 -0.1450 C 0 0 0 0 0 0 1.4504 -2.0805 -0.4130 C 0 0 0 0 0 0 1.3315 -2.3290 -1.8830 C 0 0 0 0 0 0 1.8265 -1.5644 -2.9141 C 0 0 0 0 0 0 1.5491 -2.0754 -4.1861 N 0 0 0 0 0 0 0.8522 -3.2086 -4.1248 C 0 0 0 0 0 0 0.4873 -3.7347 -2.4822 S 0 0 0 0 0 0 0.4961 -3.8389 -5.3327 N 0 0 0 0 0 0 -0.1897 -4.9784 -5.5087 C 0 0 0 0 0 0 -0.6273 -5.6695 -4.5902 O 0 0 0 0 0 0 -0.4325 -5.4134 -6.9618 C 0 0 2 0 0 0 -1.4607 -5.1464 -7.2125 H 0 0 0 0 0 0 -0.2540 -6.9303 -7.1426 C 0 0 0 0 0 0 -0.3470 -7.2766 -8.6108 C 0 0 0 0 0 0 -0.8176 -8.5405 -9.0217 C 0 0 0 0 0 0 -0.8949 -8.8499 -10.3924 C 0 0 0 0 0 0 -0.5001 -7.8994 -11.3552 C 0 0 0 0 0 0 -0.0253 -6.6377 -10.9409 C 0 0 0 0 0 0 0.0496 -6.3138 -9.5681 C 0 0 0 0 0 0 0.5715 -4.9756 -9.1482 C 0 0 0 0 0 0 1.1204 -4.1928 -9.9198 O 0 0 0 0 0 0 0.4285 -4.6730 -7.8326 O 0 0 0 0 0 0 -0.5748 -8.2345 -12.8304 C 0 0 0 0 0 0 -1.5450 2.2776 1.0257 H 0 0 0 0 0 0 -0.8020 3.3702 -0.1500 H 0 0 0 0 0 0 -1.6593 1.9328 -0.7053 H 0 0 0 0 0 0 1.4877 3.2024 0.7973 H 0 0 0 0 0 0 3.5856 1.8858 0.9330 H 0 0 0 0 0 0 3.5817 -0.5331 0.3821 H 0 0 0 0 0 0 -0.6475 -0.3364 -0.4484 H 0 0 0 0 0 0 2.3564 -2.5551 -0.0348 H 0 0 0 0 0 0 0.6196 -2.5518 0.1137 H 0 0 0 0 0 0 2.3840 -0.6418 -2.8306 H 0 0 0 0 0 0 0.8102 -3.3822 -6.1759 H 0 0 0 0 0 0 0.7164 -7.2549 -6.7641 H 0 0 0 0 0 0 -1.0162 -7.4724 -6.5804 H 0 0 0 0 0 0 -1.1185 -9.2778 -8.2909 H 0 0 0 0 0 0 -1.2547 -9.8210 -10.7009 H 0 0 0 0 0 0 0.2861 -5.9118 -11.6798 H 0 0 0 0 0 0 0.3675 -8.6687 -13.1651 H 0 0 0 0 0 0 -1.3733 -8.9501 -13.0285 H 0 0 0 0 0 0 -0.7708 -7.3404 -13.4229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 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 29 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC04292102 > 17_S_28_15_19_18 > -13.6683 > 7.10667e-05 > 1 > 17_S_28_15_19_18 > 17_S_28_15_19_18 > ZINC04292102-1557 $$$$ ZINC04293479 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.6737 0.6120 4.2609 C 0 0 0 0 0 0 -8.5821 -0.0219 2.8883 C 0 0 0 0 0 0 -8.6028 0.7888 1.7329 C 0 0 0 0 0 0 -8.4964 0.2011 0.4565 C 0 0 0 0 0 0 -8.3653 -1.1967 0.3420 C 0 0 0 0 0 0 -8.3601 -2.0125 1.4898 C 0 0 0 0 0 0 -8.4644 -1.4230 2.7651 C 0 0 0 0 0 0 -8.1575 -1.9397 -1.2753 S 0 0 0 0 0 0 -8.6037 -0.9875 -2.3024 O 0 0 0 0 0 0 -8.6877 -3.3105 -1.2417 O 0 0 0 0 0 0 -6.4459 -2.0611 -1.4337 N 0 0 1 0 0 0 -5.7319 -2.8581 -0.5336 N 0 0 0 0 0 0 -5.0021 -2.2035 0.3085 C 0 0 0 0 0 0 -4.2602 -3.0087 1.3630 C 0 0 0 0 0 0 -3.0080 -2.2575 1.8836 C 0 0 1 0 0 0 -2.0326 -1.9499 0.7736 C 0 0 0 0 0 0 -2.3476 -0.7619 0.2724 C 0 0 0 0 0 0 -3.5434 -0.2338 1.0333 C 0 0 1 0 0 0 -4.8735 -0.6757 0.3687 C 0 0 0 0 0 0 -3.4876 -0.9675 2.2576 O 0 0 0 0 0 0 -3.4901 1.2828 1.3241 C 0 0 0 0 0 0 -2.2539 1.6911 2.0035 N 0 0 0 0 0 0 -1.1283 2.1268 1.1674 C 0 0 0 0 0 0 -2.1818 1.6586 3.4008 C 0 0 0 0 0 0 -3.1039 1.3864 4.1701 O 0 0 0 0 0 0 -0.9458 1.9899 3.8179 O 0 0 0 0 0 0 -0.6686 2.0010 5.2065 C 0 0 0 0 0 0 -2.3399 -2.9151 3.0948 C 0 0 0 0 0 0 -9.1688 -0.0556 4.9667 H 0 0 0 0 0 0 -7.6750 0.8322 4.6395 H 0 0 0 0 0 0 -9.2405 1.5428 4.2253 H 0 0 0 0 0 0 -8.6925 1.8622 1.8208 H 0 0 0 0 0 0 -8.5002 0.8130 -0.4338 H 0 0 0 0 0 0 -8.2544 -3.0824 1.3801 H 0 0 0 0 0 0 -8.4448 -2.0494 3.6456 H 0 0 0 0 0 0 -6.2394 -2.3445 -2.3901 H 0 0 0 0 0 0 -3.9873 -3.9914 0.9764 H 0 0 0 0 0 0 -4.9370 -3.1829 2.1999 H 0 0 0 0 0 0 -1.2316 -2.6044 0.4631 H 0 0 0 0 0 0 -1.8580 -0.2389 -0.5352 H 0 0 0 0 0 0 -5.6970 -0.2843 0.9646 H 0 0 0 0 0 0 -4.9520 -0.2174 -0.6170 H 0 0 0 0 0 0 -4.3543 1.5668 1.9279 H 0 0 0 0 0 0 -3.5992 1.8400 0.3936 H 0 0 0 0 0 0 -0.2787 1.4545 1.2953 H 0 0 0 0 0 0 -0.8121 3.1343 1.4412 H 0 0 0 0 0 0 -1.3803 2.1396 0.1073 H 0 0 0 0 0 0 -1.3064 2.7189 5.7237 H 0 0 0 0 0 0 -0.8317 1.0142 5.6419 H 0 0 0 0 0 0 0.3705 2.2821 5.3765 H 0 0 0 0 0 0 -3.0475 -3.0296 3.9162 H 0 0 0 0 0 0 -1.9512 -3.9025 2.8456 H 0 0 0 0 0 0 -1.5107 -2.3082 3.4593 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 36 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 37 1 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04293479 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > 11.5693 > 9.76792e-05 > 1 > 11_R_8_12_36 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > 11_R_8_12_36 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > ZINC04293479-1558 $$$$ ZINC04297060 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -5.7875 3.5454 -2.0173 C 0 0 0 0 0 0 -4.7246 3.6737 -0.9455 C 0 0 0 0 0 0 -4.4872 4.9137 -0.3106 C 0 0 0 0 0 0 -3.5108 5.0261 0.7055 C 0 0 0 0 0 0 -2.7317 3.9096 1.0860 C 0 0 0 0 0 0 -2.9820 2.6801 0.4422 C 0 0 0 0 0 0 -3.9608 2.5629 -0.5387 C 0 0 0 0 0 0 -4.0731 1.1457 -1.0361 C 0 0 0 0 0 0 -3.1622 0.3411 -0.0810 C 0 0 0 0 0 0 -2.3020 1.3612 0.6978 C 0 0 0 0 0 0 -1.7917 4.0385 2.0792 O 0 0 0 0 0 0 -0.4687 3.8338 1.7649 C 0 0 0 0 0 0 0.2276 4.6500 0.8443 C 0 0 0 0 0 0 1.5861 4.3631 0.6015 C 0 0 0 0 0 0 2.1885 3.3008 1.2959 C 0 0 0 0 0 0 1.4124 2.5691 2.2079 C 0 0 0 0 0 0 0.1138 2.8279 2.4464 N 0 0 0 0 0 0 -0.3991 5.6663 0.2265 N 0 0 0 0 0 0 -0.3428 6.0670 -1.4426 S 0 0 0 0 0 0 -1.3992 7.0711 -1.6337 O 0 0 0 0 0 0 1.0641 6.3482 -1.7626 O 0 0 0 0 0 0 -0.8411 4.5813 -2.2800 C 0 0 0 0 0 0 -1.8863 4.4697 -3.1616 C 0 0 0 0 0 0 -1.8961 3.1516 -3.5978 N 0 0 0 0 0 0 -0.8900 2.5378 -2.9441 C 0 0 0 0 0 0 -0.2140 3.3432 -2.1349 N 0 0 0 0 0 0 -0.5658 1.0936 -3.1299 C 0 0 0 0 0 0 -2.8048 2.5829 -4.5741 C 0 0 0 0 0 0 -6.6626 3.0326 -1.6176 H 0 0 0 0 0 0 -6.1012 4.5243 -2.3808 H 0 0 0 0 0 0 -5.4115 2.9756 -2.8665 H 0 0 0 0 0 0 -5.0625 5.7855 -0.5873 H 0 0 0 0 0 0 -3.3629 5.9785 1.1938 H 0 0 0 0 0 0 -5.1051 0.7946 -1.0095 H 0 0 0 0 0 0 -3.7137 1.0926 -2.0617 H 0 0 0 0 0 0 -3.7987 -0.1787 0.6362 H 0 0 0 0 0 0 -2.5685 -0.4188 -0.5891 H 0 0 0 0 0 0 -1.2869 1.4021 0.3009 H 0 0 0 0 0 0 -2.2499 1.1374 1.7642 H 0 0 0 0 0 0 2.1732 4.9478 -0.0896 H 0 0 0 0 0 0 3.2281 3.0589 1.1357 H 0 0 0 0 0 0 1.8474 1.7513 2.7631 H 0 0 0 0 0 0 -1.3377 5.7984 0.5674 H 0 0 0 0 0 0 -2.5798 5.2259 -3.4958 H 0 0 0 0 0 0 -0.3867 0.8796 -4.1834 H 0 0 0 0 0 0 0.3309 0.8340 -2.5664 H 0 0 0 0 0 0 -1.3883 0.4745 -2.7739 H 0 0 0 0 0 0 -2.2951 2.4870 -5.5331 H 0 0 0 0 0 0 -3.1435 1.5989 -4.2522 H 0 0 0 0 0 0 -3.6736 3.2295 -4.6987 H 0 0 0 0 0 0 1 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 11 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 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 1 0 0 0 24 28 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04297060 > -32.5287 > 0.000123802 > 1 > ZINC04297060-1559 $$$$ ZINC04308282 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 8.6756 -7.0337 0.4924 C 0 0 0 0 0 0 7.6944 -8.0764 1.0650 C 0 0 0 0 0 0 6.2229 -7.9732 0.5804 C 0 0 0 0 0 0 5.5909 -6.6346 0.9603 C 0 0 0 0 0 0 5.3480 -6.2849 2.1157 O 0 0 0 0 0 0 5.3343 -5.9554 -0.1582 N 0 0 0 0 0 0 5.6127 -6.6820 -1.2469 C 0 0 0 0 0 0 5.4034 -6.3626 -2.4138 O 0 0 0 0 0 0 6.1439 -7.8460 -0.8635 N 0 0 0 0 0 0 4.6595 -4.6570 -0.1915 C 0 0 0 0 0 0 5.6779 -3.5057 -0.2096 C 0 0 0 0 0 0 6.8828 -3.7590 -0.2777 O 0 0 0 0 0 0 5.2092 -2.2385 -0.1872 N 0 0 0 0 0 0 6.0367 -1.0336 -0.0457 C 0 0 1 0 0 0 6.5557 -0.8968 -0.9957 H 0 0 0 0 0 0 5.0019 0.0781 0.1271 C 0 0 0 0 0 0 3.7264 -0.6726 -0.0509 C 0 0 0 0 0 0 3.8841 -1.9337 -0.2193 N 0 0 0 0 0 0 2.4135 0.0107 -0.0291 C 0 0 0 0 0 0 1.2417 -0.7352 -0.2846 C 0 0 0 0 0 0 -0.0104 -0.0902 -0.2648 C 0 0 0 0 0 0 -0.0933 1.2914 0.0082 C 0 0 0 0 0 0 1.0810 2.0295 0.2664 C 0 0 0 0 0 0 2.3384 1.3940 0.2488 C 0 0 0 0 0 0 -1.4427 1.9792 0.0324 C 0 0 0 0 0 0 7.0573 -1.0907 1.0553 C 0 0 0 0 0 0 8.4086 -0.8850 1.1010 C 0 0 0 0 0 0 8.8013 -1.0901 2.4530 C 0 0 0 0 0 0 7.6589 -1.4012 3.1340 C 0 0 0 0 0 0 6.5858 -1.3961 2.2985 O 0 0 0 0 0 0 5.3900 -9.1803 1.0903 C 0 0 0 0 0 0 3.9558 -9.3011 0.5382 C 0 0 0 0 0 0 9.6766 -7.1853 0.8963 H 0 0 0 0 0 0 8.7505 -7.0993 -0.5932 H 0 0 0 0 0 0 8.3782 -6.0144 0.7438 H 0 0 0 0 0 0 7.7122 -8.0093 2.1544 H 0 0 0 0 0 0 8.0814 -9.0677 0.8276 H 0 0 0 0 0 0 6.4388 -8.5564 -1.5119 H 0 0 0 0 0 0 4.0092 -4.5436 0.6773 H 0 0 0 0 0 0 4.0200 -4.5807 -1.0721 H 0 0 0 0 0 0 5.1247 0.8593 -0.6229 H 0 0 0 0 0 0 5.0440 0.5271 1.1202 H 0 0 0 0 0 0 1.2898 -1.7942 -0.4952 H 0 0 0 0 0 0 -0.9061 -0.6626 -0.4591 H 0 0 0 0 0 0 1.0218 3.0869 0.4813 H 0 0 0 0 0 0 3.2209 1.9812 0.4526 H 0 0 0 0 0 0 -1.8680 1.9377 1.0354 H 0 0 0 0 0 0 -1.3530 3.0258 -0.2601 H 0 0 0 0 0 0 -2.1380 1.4975 -0.6557 H 0 0 0 0 0 0 9.0382 -0.6336 0.2601 H 0 0 0 0 0 0 9.7945 -1.0275 2.8731 H 0 0 0 0 0 0 7.4396 -1.6459 4.1635 H 0 0 0 0 0 0 5.9194 -10.1043 0.8558 H 0 0 0 0 0 0 5.3430 -9.1411 2.1803 H 0 0 0 0 0 0 3.4562 -10.1735 0.9601 H 0 0 0 0 0 0 3.3506 -8.4297 0.7902 H 0 0 0 0 0 0 3.9467 -9.4156 -0.5459 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 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 14 26 1 0 0 0 16 17 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 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 30 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC04308282 > 14_S_13_26_16_15 > -21.4935 > 6.65369e-05 > 1 > 14_S_13_26_16_15 > 14_S_13_26_16_15 > ZINC04308282-1560 $$$$ ZINC04309221 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.8498 2.4655 2.6757 C 0 0 0 0 0 0 4.1536 3.5979 1.9908 C 0 0 0 0 0 0 3.9804 4.8837 2.4094 C 0 0 0 0 0 0 3.2559 5.5932 1.4117 C 0 0 0 0 0 0 2.9897 4.7069 0.3932 C 0 0 0 0 0 0 3.5514 3.4762 0.7436 N 0 0 0 0 0 0 3.5286 2.2505 -0.0519 C 0 0 0 0 0 0 2.3206 1.3508 0.2714 C 0 0 2 0 0 0 2.3232 1.1251 1.3389 H 0 0 0 0 0 0 2.3542 0.0322 -0.5229 C 0 0 0 0 0 0 1.2772 -0.8047 -0.1161 O 0 0 0 0 0 0 0.0636 -0.1630 -0.0205 C 0 0 0 0 0 0 -1.1129 -0.9328 0.0576 C 0 0 0 0 0 0 -2.3697 -0.3018 0.1415 C 0 0 0 0 0 0 -2.4528 1.1043 0.1496 C 0 0 0 0 0 0 -1.2787 1.8795 0.0826 C 0 0 0 0 0 0 -0.0199 1.2535 0.0098 C 0 0 0 0 0 0 1.1102 2.0348 -0.0413 O 0 0 0 0 0 0 2.2438 4.9173 -0.8965 C 0 0 0 0 0 0 2.8401 7.0221 1.4089 C 0 0 0 0 0 0 2.2753 7.5636 0.4546 O 0 0 0 0 0 0 3.1612 7.8188 2.6802 C 0 0 0 0 0 0 2.6795 9.1988 2.5699 N 0 0 0 0 0 0 3.3836 10.1971 2.0341 C 0 0 0 0 0 0 4.5549 10.1610 1.6585 O 0 0 0 0 0 0 2.4953 11.4335 1.9554 C 0 0 0 0 0 0 1.2912 10.8708 2.5370 N 0 0 0 0 0 0 1.4288 9.5812 2.8575 C 0 0 0 0 0 0 0.5445 8.8822 3.3430 O 0 0 0 0 0 0 2.2555 11.8642 0.4966 C 0 0 0 0 0 0 3.0424 12.5856 2.8181 C 0 0 0 0 0 0 5.7362 2.1580 2.1209 H 0 0 0 0 0 0 5.1725 2.7587 3.6749 H 0 0 0 0 0 0 4.1921 1.6036 2.7841 H 0 0 0 0 0 0 4.3456 5.2794 3.3459 H 0 0 0 0 0 0 4.4532 1.7033 0.1281 H 0 0 0 0 0 0 3.5535 2.5024 -1.1110 H 0 0 0 0 0 0 3.2894 -0.4987 -0.3442 H 0 0 0 0 0 0 2.2897 0.2211 -1.5956 H 0 0 0 0 0 0 -1.0488 -2.0108 0.0452 H 0 0 0 0 0 0 -3.2695 -0.8972 0.1969 H 0 0 0 0 0 0 -3.4160 1.5899 0.2120 H 0 0 0 0 0 0 -1.3388 2.9579 0.0979 H 0 0 0 0 0 0 1.3003 5.4314 -0.7129 H 0 0 0 0 0 0 2.8279 5.5329 -1.5805 H 0 0 0 0 0 0 1.9904 3.9936 -1.4105 H 0 0 0 0 0 0 2.6998 7.3236 3.5355 H 0 0 0 0 0 0 4.2391 7.8038 2.8463 H 0 0 0 0 0 0 0.4245 11.3716 2.6476 H 0 0 0 0 0 0 1.4939 12.6411 0.4289 H 0 0 0 0 0 0 3.1701 12.2580 0.0508 H 0 0 0 0 0 0 1.9307 11.0259 -0.1228 H 0 0 0 0 0 0 3.2657 12.2595 3.8352 H 0 0 0 0 0 0 3.9668 12.9828 2.3958 H 0 0 0 0 0 0 2.3300 13.4082 2.8824 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04309221 > 8_R_18_10_7_9 > -3.40915 > 7.9336e-05 > 1 > 8_R_18_10_7_9 > 8_R_18_10_7_9 > ZINC04309221-1561 $$$$ ZINC04309279 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.7909 5.5344 0.8473 C 0 0 0 0 0 0 -5.1023 4.0571 0.5462 C 0 0 0 0 0 0 -4.0536 3.1308 1.1512 C 0 0 0 0 0 0 -3.9005 2.9565 2.3598 O 0 0 0 0 0 0 -3.3849 2.5415 0.1603 N 0 0 0 0 0 0 -3.8913 2.8679 -1.0342 C 0 0 0 0 0 0 -3.5378 2.4261 -2.1241 O 0 0 0 0 0 0 -4.8774 3.7506 -0.8538 N 0 0 0 0 0 0 -2.3483 1.5264 0.3535 C 0 0 0 0 0 0 -0.9472 2.1488 0.2464 C 0 0 0 0 0 0 -0.8236 3.3746 0.2672 O 0 0 0 0 0 0 0.1174 1.3216 0.1554 N 0 0 0 0 0 0 1.4989 1.7484 -0.1069 C 0 0 1 0 0 0 1.8367 2.2782 0.7859 H 0 0 0 0 0 0 2.2523 0.4237 -0.2311 C 0 0 0 0 0 0 1.1708 -0.5627 0.0510 C 0 0 0 0 0 0 0.0218 -0.0310 0.2535 N 0 0 0 0 0 0 1.4365 -2.0185 0.0844 C 0 0 0 0 0 0 2.7263 -2.5113 -0.2177 C 0 0 0 0 0 0 2.9621 -3.9003 -0.1826 C 0 0 0 0 0 0 1.9195 -4.7880 0.1506 C 0 0 0 0 0 0 0.6351 -4.2917 0.4500 C 0 0 0 0 0 0 0.3878 -2.9051 0.4178 C 0 0 0 0 0 0 1.7100 2.6583 -1.3180 C 0 0 0 0 0 0 0.9644 2.4775 -2.5037 C 0 0 0 0 0 0 1.1784 3.3117 -3.6177 C 0 0 0 0 0 0 2.1528 4.3389 -3.5678 C 0 0 0 0 0 0 2.9012 4.5059 -2.3862 C 0 0 0 0 0 0 2.6854 3.6750 -1.2699 C 0 0 0 0 0 0 2.4290 5.1985 -4.6084 O 0 0 0 0 0 0 1.6420 5.0956 -5.7857 C 0 0 0 0 0 0 -6.5277 3.6645 0.9763 C 0 0 0 0 0 0 -5.4409 6.2032 0.2832 H 0 0 0 0 0 0 -4.9292 5.7538 1.9070 H 0 0 0 0 0 0 -3.7583 5.7868 0.5983 H 0 0 0 0 0 0 -5.4026 4.1482 -1.6151 H 0 0 0 0 0 0 -2.4581 0.7397 -0.3946 H 0 0 0 0 0 0 -2.4458 1.0469 1.3284 H 0 0 0 0 0 0 3.0644 0.3557 0.4928 H 0 0 0 0 0 0 2.6554 0.2729 -1.2333 H 0 0 0 0 0 0 3.5404 -1.8516 -0.4780 H 0 0 0 0 0 0 3.9447 -4.2866 -0.4126 H 0 0 0 0 0 0 2.1050 -5.8525 0.1760 H 0 0 0 0 0 0 -0.1623 -4.9751 0.7046 H 0 0 0 0 0 0 -0.6017 -2.5369 0.6494 H 0 0 0 0 0 0 0.2152 1.7009 -2.5617 H 0 0 0 0 0 0 0.5780 3.1425 -4.4981 H 0 0 0 0 0 0 3.6460 5.2865 -2.3369 H 0 0 0 0 0 0 3.2693 3.8290 -0.3744 H 0 0 0 0 0 0 1.9581 5.8581 -6.4974 H 0 0 0 0 0 0 1.7684 4.1243 -6.2655 H 0 0 0 0 0 0 0.5845 5.2603 -5.5742 H 0 0 0 0 0 0 -6.7201 2.6024 0.8166 H 0 0 0 0 0 0 -6.6826 3.8647 2.0377 H 0 0 0 0 0 0 -7.2801 4.2256 0.4220 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 32 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 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 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 24 1 0 0 0 15 16 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC04309279 > 13_S_12_24_15_14 > -16.5281 > 4.33506e-05 > 1 > 13_S_12_24_15_14 > 13_S_12_24_15_14 > ZINC04309279-1562 $$$$ ZINC04313187 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3472 0.4866 2.6240 C 0 0 0 0 0 0 0.1413 1.5898 1.6097 C 0 0 0 0 0 0 0.3223 1.3225 0.2245 C 0 0 0 0 0 0 0.1372 2.3199 -0.7050 C 0 0 0 0 0 0 -0.2190 3.5483 -0.2512 N 0 0 0 0 0 0 -0.3907 3.7833 1.1255 C 0 0 0 0 0 0 -0.2087 2.8051 2.0266 N 0 0 0 0 0 0 -0.7366 5.0562 1.3041 N 0 0 0 0 0 0 -0.7499 5.5047 0.0258 C 0 0 0 0 0 0 -0.4571 4.6821 -0.9639 N 0 0 0 0 0 0 -1.1569 7.1744 -0.3292 S 0 0 0 0 0 0 -1.4614 7.9310 1.3013 C 0 0 0 0 0 0 -1.8395 9.4110 1.2627 C 0 0 0 0 0 0 -1.9805 10.0149 2.3233 O 0 0 0 0 0 0 -1.9880 9.9597 0.0439 N 0 0 0 0 0 0 -2.3258 11.2871 -0.3361 C 0 0 0 0 0 0 -2.8262 12.2646 0.5565 C 0 0 0 0 0 0 -3.1476 13.5557 0.0934 C 0 0 0 0 0 0 -2.9814 13.8968 -1.2697 C 0 0 0 0 0 0 -2.4891 12.9153 -2.1581 C 0 0 0 0 0 0 -2.1674 11.6242 -1.6963 C 0 0 0 0 0 0 -3.3119 15.2556 -1.7903 C 0 0 0 0 0 0 -3.1821 15.5788 -2.9724 O 0 0 0 0 0 0 -3.7726 16.0893 -0.8300 O 0 0 0 0 0 0 -4.1247 17.4323 -1.1347 C 0 0 0 0 0 0 -5.6257 17.5099 -1.4499 C 0 0 0 0 0 0 -3.7466 18.2991 0.0724 C 0 0 0 0 0 0 0.3119 2.1096 -2.1972 C 0 0 0 0 0 0 1.3677 0.1076 2.5718 H 0 0 0 0 0 0 0.1714 0.8496 3.6376 H 0 0 0 0 0 0 -0.3409 -0.3372 2.4348 H 0 0 0 0 0 0 0.6079 0.3263 -0.1016 H 0 0 0 0 0 0 -2.2592 7.3819 1.8018 H 0 0 0 0 0 0 -0.5673 7.8160 1.9146 H 0 0 0 0 0 0 -1.7883 9.3151 -0.7081 H 0 0 0 0 0 0 -2.9795 12.0502 1.6032 H 0 0 0 0 0 0 -3.5252 14.2778 0.8029 H 0 0 0 0 0 0 -2.3553 13.1512 -3.2047 H 0 0 0 0 0 0 -1.7927 10.8958 -2.4009 H 0 0 0 0 0 0 -3.5578 17.7901 -1.9960 H 0 0 0 0 0 0 -6.2264 17.1562 -0.6116 H 0 0 0 0 0 0 -5.9272 18.5340 -1.6707 H 0 0 0 0 0 0 -5.8747 16.9005 -2.3193 H 0 0 0 0 0 0 -2.6777 18.2349 0.2777 H 0 0 0 0 0 0 -3.9858 19.3475 -0.1067 H 0 0 0 0 0 0 -4.2775 17.9824 0.9707 H 0 0 0 0 0 0 -0.6190 2.3329 -2.7196 H 0 0 0 0 0 0 1.0839 2.7764 -2.5827 H 0 0 0 0 0 0 0.5976 1.0836 -2.4273 H 0 0 0 0 0 0 1 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 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 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 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 26 1 0 0 0 25 27 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04313187 > -40.5599 > 6.00381e-05 > 1 > ZINC04313187-1563 $$$$ ZINC04313293 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.9445 4.4223 2.7880 C 0 0 0 0 0 0 -2.2843 3.6760 1.6497 C 0 0 0 0 0 0 -2.2799 4.2353 0.3418 C 0 0 0 0 0 0 -1.6836 3.5623 -0.6994 C 0 0 0 0 0 0 -1.1099 2.3627 -0.4290 N 0 0 0 0 0 0 -1.1275 1.8358 0.8750 C 0 0 0 0 0 0 -1.7131 2.4964 1.8847 N 0 0 0 0 0 0 -0.5199 0.6512 0.8656 N 0 0 0 0 0 0 -0.1505 0.5545 -0.4329 C 0 0 0 0 0 0 -0.4793 1.5102 -1.2807 N 0 0 0 0 0 0 0.6562 -0.8898 -1.0254 S 0 0 0 0 0 0 1.0775 -1.8627 0.4587 C 0 0 0 0 0 0 -0.0864 -2.6216 1.1031 C 0 0 0 0 0 0 0.1047 -3.1955 2.1736 O 0 0 0 0 0 0 -1.2514 -2.6359 0.4346 N 0 0 0 0 0 0 -2.4261 -3.2342 0.7601 C 0 0 0 0 0 0 -2.6640 -4.1639 1.7339 C 0 0 0 0 0 0 -4.0419 -4.4696 1.5516 C 0 0 0 0 0 0 -4.5855 -3.7909 0.5500 N 0 0 0 0 0 0 -3.5978 -3.0063 0.0632 N 0 0 0 0 0 0 -3.8485 -2.1364 -1.0231 C 0 0 0 0 0 0 -3.4182 -0.7934 -0.9737 C 0 0 0 0 0 0 -3.6484 0.0652 -2.0666 C 0 0 0 0 0 0 -4.3207 -0.4133 -3.2080 C 0 0 0 0 0 0 -4.7702 -1.7476 -3.2531 C 0 0 0 0 0 0 -4.5373 -2.6069 -2.1611 C 0 0 0 0 0 0 -4.8899 -5.4329 2.3247 C 0 0 0 0 0 0 -1.6443 4.0927 -2.1201 C 0 0 0 0 0 0 -2.4758 5.3965 2.9271 H 0 0 0 0 0 0 -4.0041 4.5715 2.5808 H 0 0 0 0 0 0 -2.8567 3.8669 3.7227 H 0 0 0 0 0 0 -2.7509 5.1983 0.1642 H 0 0 0 0 0 0 1.8410 -2.5906 0.1862 H 0 0 0 0 0 0 1.5248 -1.2030 1.2027 H 0 0 0 0 0 0 -1.2545 -2.1017 -0.4211 H 0 0 0 0 0 0 -1.9704 -4.5708 2.4551 H 0 0 0 0 0 0 -2.9234 -0.4203 -0.0896 H 0 0 0 0 0 0 -3.3115 1.0905 -2.0299 H 0 0 0 0 0 0 -4.4981 0.2443 -4.0468 H 0 0 0 0 0 0 -5.2940 -2.1142 -4.1239 H 0 0 0 0 0 0 -4.8820 -3.6308 -2.1921 H 0 0 0 0 0 0 -5.7469 -4.9275 2.7698 H 0 0 0 0 0 0 -5.2678 -6.2253 1.6788 H 0 0 0 0 0 0 -4.3231 -5.8998 3.1299 H 0 0 0 0 0 0 -2.1421 3.3967 -2.7961 H 0 0 0 0 0 0 -2.1369 5.0613 -2.2004 H 0 0 0 0 0 0 -0.6112 4.2041 -2.4510 H 0 0 0 0 0 0 1 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 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 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 36 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 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 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 > ZINC04313293 > -51.5694 > 8.8229e-05 > 1 > ZINC04313293-1564 $$$$ ZINC04313587 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.4958 6.6017 -0.7584 C 0 0 0 0 0 0 -5.0018 5.3234 -0.0695 C 0 0 0 0 0 0 -4.7308 4.1199 -0.8790 N 0 0 0 0 0 0 -5.6213 3.6437 -1.7736 C 0 0 0 0 0 0 -6.7288 4.1395 -1.9831 O 0 0 0 0 0 0 -5.1673 2.4092 -2.5399 C 0 0 1 0 0 0 -5.0108 2.7229 -3.5730 H 0 0 0 0 0 0 -3.5785 1.9698 -1.8335 S 0 0 0 0 0 0 -3.5321 3.4078 -0.7250 C 0 0 0 0 0 0 -2.6134 3.7959 0.1010 N 0 0 0 0 0 0 -1.4680 3.0065 0.1729 C 0 0 0 0 0 0 -1.3975 1.9349 1.0888 C 0 0 0 0 0 0 -0.2382 1.1392 1.1626 C 0 0 0 0 0 0 0.8641 1.4147 0.3280 C 0 0 0 0 0 0 0.8036 2.4966 -0.5738 C 0 0 0 0 0 0 -0.3560 3.2919 -0.6477 C 0 0 0 0 0 0 2.1121 0.5606 0.4097 C 0 0 0 0 0 0 -6.1905 1.2556 -2.4585 C 0 0 0 0 0 0 -5.9810 0.2249 -3.5642 C 0 0 0 0 0 0 -5.9228 0.5964 -4.7332 O 0 0 0 0 0 0 -5.8564 -1.0524 -3.1676 N 0 0 0 0 0 0 -5.5915 -2.2164 -3.9494 C 0 0 0 0 0 0 -6.0612 -2.3106 -5.2840 C 0 0 0 0 0 0 -5.8116 -3.4550 -6.0612 C 0 0 0 0 0 0 -5.0947 -4.5306 -5.5143 C 0 0 0 0 0 0 -4.6384 -4.4602 -4.1860 C 0 0 0 0 0 0 -4.8821 -3.3204 -3.3815 C 0 0 0 0 0 0 -4.3789 -3.3274 -1.9849 N 0 3 0 0 0 0 -3.4535 -4.0848 -1.7109 O 0 0 0 0 0 0 -4.9144 -2.5968 -1.1539 O 0 5 0 0 0 0 -3.4166 6.5699 -0.9126 H 0 0 0 0 0 0 -4.9723 6.7439 -1.7291 H 0 0 0 0 0 0 -4.7158 7.4805 -0.1518 H 0 0 0 0 0 0 -6.0739 5.4174 0.1132 H 0 0 0 0 0 0 -4.5613 5.2385 0.9252 H 0 0 0 0 0 0 -2.2340 1.7183 1.7371 H 0 0 0 0 0 0 -0.1990 0.3195 1.8651 H 0 0 0 0 0 0 1.6462 2.7241 -1.2104 H 0 0 0 0 0 0 -0.3901 4.1216 -1.3387 H 0 0 0 0 0 0 2.6271 0.5299 -0.5509 H 0 0 0 0 0 0 2.7969 0.9665 1.1545 H 0 0 0 0 0 0 1.8651 -0.4635 0.6910 H 0 0 0 0 0 0 -6.1604 0.7880 -1.4737 H 0 0 0 0 0 0 -7.2040 1.6403 -2.5833 H 0 0 0 0 0 0 -5.8208 -1.1977 -2.1657 H 0 0 0 0 0 0 -6.6247 -1.5066 -5.7351 H 0 0 0 0 0 0 -6.1720 -3.5038 -7.0791 H 0 0 0 0 0 0 -4.8991 -5.4109 -6.1105 H 0 0 0 0 0 0 -4.0957 -5.3002 -3.7763 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 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 8 1 0 0 0 6 18 1 0 0 0 8 9 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 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04313587 > 6_S_8_4_18_7 > 21.3004 > 0.000132484 > 1 > 6_S_8_4_18_7 > 6_S_8_4_18_7 > ZINC04313587-1565 $$$$ ZINC04315753 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.7130 -8.1662 6.2727 C 0 0 0 0 0 0 0.6452 -6.6692 6.0499 C 0 0 0 0 0 0 1.0382 -5.7855 7.0740 C 0 0 0 0 0 0 0.9694 -4.3933 6.8703 C 0 0 0 0 0 0 0.5061 -3.8842 5.6399 C 0 0 0 0 0 0 0.1173 -4.7635 4.6005 C 0 0 0 0 0 0 0.1824 -6.1563 4.8211 C 0 0 0 0 0 0 -0.3786 -4.3292 3.3401 N 0 0 0 0 0 0 -0.2776 -3.1249 2.7517 C 0 0 0 0 0 0 0.3155 -2.1566 3.2207 O 0 0 0 0 0 0 -0.9367 -2.9840 1.3797 C 0 0 0 0 0 0 -1.9940 -1.8646 1.3631 C 0 0 0 0 0 0 -2.4212 -1.4724 -0.0597 C 0 0 0 0 0 0 -3.4447 -0.3832 -0.0739 C 0 0 0 0 0 0 -4.7552 -0.6339 -0.1887 N 0 0 0 0 0 0 -5.3861 0.5960 -0.1613 N 0 0 0 0 0 0 -4.3955 1.4774 -0.0122 C 0 0 0 0 0 0 -3.1635 0.9317 0.0612 N 0 0 0 0 0 0 -1.9911 1.6994 0.2355 C 0 0 0 0 0 0 -0.6306 1.2940 0.3783 C 0 0 0 0 0 0 0.1890 2.3873 0.5344 C 0 0 0 0 0 0 -0.7041 3.9012 0.5111 S 0 0 0 0 0 0 -2.2043 3.0434 0.2940 C 0 0 0 0 0 0 -3.5085 3.7360 0.2001 C 0 0 0 0 0 0 -3.5834 4.9651 0.2432 O 0 0 0 0 0 0 -4.5771 2.9036 0.0634 N 0 0 0 0 0 0 -5.9390 3.4401 -0.0330 C 0 0 0 0 0 0 1.3831 -3.4421 7.9743 C 0 0 0 0 0 0 -0.2344 -8.5305 6.6705 H 0 0 0 0 0 0 0.9198 -8.6909 5.3396 H 0 0 0 0 0 0 1.5025 -8.4193 6.9810 H 0 0 0 0 0 0 1.3889 -6.1752 8.0192 H 0 0 0 0 0 0 0.4475 -2.8132 5.5173 H 0 0 0 0 0 0 -0.1192 -6.8436 4.0444 H 0 0 0 0 0 0 -0.8447 -5.0374 2.7978 H 0 0 0 0 0 0 -1.3790 -3.9274 1.0579 H 0 0 0 0 0 0 -0.1417 -2.7541 0.6694 H 0 0 0 0 0 0 -1.6162 -0.9824 1.8819 H 0 0 0 0 0 0 -2.8705 -2.1859 1.9282 H 0 0 0 0 0 0 -2.8498 -2.3422 -0.5596 H 0 0 0 0 0 0 -1.5707 -1.1749 -0.6710 H 0 0 0 0 0 0 -0.2880 0.2710 0.3760 H 0 0 0 0 0 0 1.2616 2.4030 0.6721 H 0 0 0 0 0 0 -6.0080 4.5054 0.1914 H 0 0 0 0 0 0 -6.3266 3.2857 -1.0401 H 0 0 0 0 0 0 -6.5989 2.9226 0.6640 H 0 0 0 0 0 0 0.5185 -3.1708 8.5804 H 0 0 0 0 0 0 2.1305 -3.8978 8.6243 H 0 0 0 0 0 0 1.8116 -2.5293 7.5590 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 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 8 35 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 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 19 23 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 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 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 > ZINC04315753 > 11.5552 > 0.000113812 > 1 > ZINC04315753-1566 $$$$ ZINC04315755 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -0.0072 5.7095 0.7542 C 0 0 0 0 0 0 0.0182 4.2014 1.0086 C 0 0 0 0 0 0 0.8813 3.6021 0.0535 O 0 0 0 0 0 0 1.0537 2.2359 0.0922 C 0 0 0 0 0 0 1.9127 1.6746 -0.8715 C 0 0 0 0 0 0 2.1511 0.2877 -0.9112 C 0 0 0 0 0 0 1.5211 -0.5715 0.0197 C 0 0 0 0 0 0 0.6684 -0.0109 0.9935 C 0 0 0 0 0 0 0.4316 1.3770 1.0304 C 0 0 0 0 0 0 1.7201 -1.9793 0.0615 N 0 0 0 0 0 0 2.2252 -2.7977 -0.8777 C 0 0 0 0 0 0 2.5924 -2.4462 -1.9959 O 0 0 0 0 0 0 2.3128 -4.2790 -0.5111 C 0 0 0 0 0 0 3.7573 -4.8060 -0.5942 C 0 0 0 0 0 0 3.8325 -6.3402 -0.5624 C 0 0 0 0 0 0 5.2358 -6.8495 -0.6355 C 0 0 0 0 0 0 5.9284 -7.1965 0.4568 N 0 0 0 0 0 0 7.1694 -7.6111 0.0099 N 0 0 0 0 0 0 7.1173 -7.4566 -1.3144 C 0 0 0 0 0 0 5.9455 -6.9743 -1.7787 N 0 0 0 0 0 0 5.7036 -6.7272 -3.1479 C 0 0 0 0 0 0 4.5589 -6.1833 -3.8033 C 0 0 0 0 0 0 4.7637 -6.1125 -5.1613 C 0 0 0 0 0 0 6.3513 -6.7045 -5.6298 S 0 0 0 0 0 0 6.7439 -7.0451 -3.9675 C 0 0 0 0 0 0 8.0536 -7.5991 -3.5586 C 0 0 0 0 0 0 8.9192 -7.8734 -4.3915 O 0 0 0 0 0 0 8.1954 -7.7706 -2.2155 N 0 0 0 0 0 0 9.4423 -8.3022 -1.6546 C 0 0 0 0 0 0 -0.3706 5.9289 -0.2499 H 0 0 0 0 0 0 -0.6594 6.2156 1.4659 H 0 0 0 0 0 0 0.9910 6.1374 0.8496 H 0 0 0 0 0 0 -0.9911 3.7970 0.9169 H 0 0 0 0 0 0 0.3760 4.0064 2.0208 H 0 0 0 0 0 0 2.3982 2.3187 -1.5898 H 0 0 0 0 0 0 2.8288 -0.0880 -1.6626 H 0 0 0 0 0 0 0.1797 -0.6404 1.7223 H 0 0 0 0 0 0 -0.2322 1.7585 1.7904 H 0 0 0 0 0 0 1.4099 -2.4323 0.9052 H 0 0 0 0 0 0 1.8989 -4.4631 0.4809 H 0 0 0 0 0 0 1.6803 -4.8178 -1.2176 H 0 0 0 0 0 0 4.2400 -4.4400 -1.5016 H 0 0 0 0 0 0 4.3392 -4.3985 0.2342 H 0 0 0 0 0 0 3.3923 -6.7029 0.3676 H 0 0 0 0 0 0 3.2432 -6.7919 -1.3589 H 0 0 0 0 0 0 3.6582 -5.8601 -3.3052 H 0 0 0 0 0 0 4.0882 -5.7412 -5.9199 H 0 0 0 0 0 0 9.2748 -9.3080 -1.2689 H 0 0 0 0 0 0 10.2605 -8.3525 -2.3744 H 0 0 0 0 0 0 9.7817 -7.6775 -0.8278 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 25 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 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04315755 > 9.18319 > 9.16404e-05 > 1 > ZINC04315755-1567 $$$$ ZINC04315776 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 0.4656 -7.0512 9.0349 C 0 0 0 0 0 0 1.5979 -6.1949 8.4488 C 0 0 0 0 0 0 2.9211 -6.9716 8.3797 C 0 0 0 0 0 0 1.2170 -5.6204 7.0911 C 0 0 0 0 0 0 1.1199 -4.2247 6.9156 C 0 0 0 0 0 0 0.7687 -3.6840 5.6637 C 0 0 0 0 0 0 0.5149 -4.5356 4.5616 C 0 0 0 0 0 0 0.6027 -5.9320 4.7444 C 0 0 0 0 0 0 0.9541 -6.4707 5.9968 C 0 0 0 0 0 0 0.1376 -4.0722 3.2709 N 0 0 0 0 0 0 0.2442 -2.8419 2.7399 C 0 0 0 0 0 0 0.7363 -1.8688 3.3055 O 0 0 0 0 0 0 -0.2691 -2.6742 1.3099 C 0 0 0 0 0 0 -1.3713 -1.6027 1.2176 C 0 0 0 0 0 0 -1.6650 -1.1760 -0.2288 C 0 0 0 0 0 0 -2.7350 -0.1360 -0.3163 C 0 0 0 0 0 0 -4.0119 -0.4433 -0.5780 N 0 0 0 0 0 0 -4.7036 0.7538 -0.5779 N 0 0 0 0 0 0 -3.7799 1.6744 -0.2955 C 0 0 0 0 0 0 -2.5364 1.1846 -0.1091 N 0 0 0 0 0 0 -1.4290 1.9992 0.2138 C 0 0 0 0 0 0 -0.0723 1.6529 0.4877 C 0 0 0 0 0 0 0.6702 2.7766 0.7654 C 0 0 0 0 0 0 -0.2908 4.2470 0.6959 S 0 0 0 0 0 0 -1.7147 3.3286 0.2927 C 0 0 0 0 0 0 -3.0352 3.9625 0.0828 C 0 0 0 0 0 0 -3.1760 5.1843 0.1568 O 0 0 0 0 0 0 -4.0402 3.0867 -0.1933 N 0 0 0 0 0 0 -5.4098 3.5623 -0.4168 C 0 0 0 0 0 0 0.2534 -7.9216 8.4139 H 0 0 0 0 0 0 0.7209 -7.4111 10.0318 H 0 0 0 0 0 0 -0.4548 -6.4727 9.1204 H 0 0 0 0 0 0 1.7531 -5.3578 9.1314 H 0 0 0 0 0 0 3.7249 -6.3372 8.0045 H 0 0 0 0 0 0 3.2185 -7.3298 9.3655 H 0 0 0 0 0 0 2.8482 -7.8377 7.7217 H 0 0 0 0 0 0 1.3116 -3.5552 7.7415 H 0 0 0 0 0 0 0.6936 -2.6106 5.5788 H 0 0 0 0 0 0 0.4070 -6.6072 3.9246 H 0 0 0 0 0 0 1.0209 -7.5422 6.1145 H 0 0 0 0 0 0 -0.2359 -4.7763 2.6562 H 0 0 0 0 0 0 -0.6283 -3.6223 0.9081 H 0 0 0 0 0 0 0.5856 -2.3807 0.6994 H 0 0 0 0 0 0 -1.0928 -0.7250 1.8028 H 0 0 0 0 0 0 -2.2858 -1.9838 1.6749 H 0 0 0 0 0 0 -1.9942 -2.0448 -0.8006 H 0 0 0 0 0 0 -0.7708 -0.8160 -0.7351 H 0 0 0 0 0 0 0.3198 0.6478 0.4889 H 0 0 0 0 0 0 1.7203 2.8375 1.0170 H 0 0 0 0 0 0 -5.5568 4.6125 -0.1604 H 0 0 0 0 0 0 -5.6791 3.4342 -1.4653 H 0 0 0 0 0 0 -6.1132 2.9848 0.1838 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 25 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04315776 > 7.51674 > 4.55413e-05 > 1 > ZINC04315776-1568 $$$$ ZINC04315940 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.8396 -2.2905 -1.5164 C 0 0 0 0 0 0 1.0294 -0.8690 -1.0292 C 0 0 0 0 0 0 1.8388 -0.6082 0.0943 C 0 0 0 0 0 0 2.0160 0.7120 0.5508 C 0 0 0 0 0 0 1.3884 1.7902 -0.1181 C 0 0 0 0 0 0 0.5682 1.5198 -1.2342 C 0 0 0 0 0 0 0.3915 0.1992 -1.6902 C 0 0 0 0 0 0 1.5020 3.1448 0.2955 N 0 0 0 0 0 0 2.4550 3.7264 1.0424 C 0 0 0 0 0 0 3.4424 3.1492 1.4962 O 0 0 0 0 0 0 2.2777 5.2215 1.3170 C 0 0 0 0 0 0 3.5680 5.9168 1.1524 N 0 0 0 0 0 0 4.0779 6.0499 -0.1704 C 0 0 0 0 0 0 5.3832 6.5444 -0.3131 C 0 0 0 0 0 0 5.9368 6.6847 -1.6013 C 0 0 0 0 0 0 5.1544 6.3332 -2.7145 C 0 0 0 0 0 0 3.8541 5.8595 -2.4891 C 0 0 0 0 0 0 3.3263 5.7310 -1.2560 N 0 0 0 0 0 0 6.1580 6.9099 0.9107 C 0 0 0 0 0 0 7.3265 7.2877 0.7885 O 0 0 0 0 0 0 5.5028 6.8462 2.0995 N 0 0 0 0 0 0 4.2154 6.4048 2.2461 C 0 0 0 0 0 0 3.6515 6.4465 3.3448 O 0 0 0 0 0 0 6.2363 7.2872 3.3106 C 0 0 0 0 0 0 6.0566 8.7979 3.5762 C 0 0 0 0 0 0 6.7405 9.2922 4.8662 C 0 0 0 0 0 0 8.2742 9.2121 4.7854 C 0 0 0 0 0 0 6.2988 10.7257 5.1973 C 0 0 0 0 0 0 -0.0086 -2.7515 -1.0099 H 0 0 0 0 0 0 0.6536 -2.3137 -2.5905 H 0 0 0 0 0 0 1.7273 -2.8913 -1.3167 H 0 0 0 0 0 0 2.3274 -1.4186 0.6156 H 0 0 0 0 0 0 2.6333 0.8733 1.4220 H 0 0 0 0 0 0 0.0714 2.3236 -1.7572 H 0 0 0 0 0 0 -0.2359 0.0109 -2.5492 H 0 0 0 0 0 0 0.8216 3.7771 -0.0926 H 0 0 0 0 0 0 1.5444 5.6550 0.6363 H 0 0 0 0 0 0 1.8393 5.3217 2.3103 H 0 0 0 0 0 0 6.9421 7.0567 -1.7398 H 0 0 0 0 0 0 5.5425 6.4241 -3.7186 H 0 0 0 0 0 0 3.2186 5.5816 -3.3170 H 0 0 0 0 0 0 5.9185 6.7217 4.1887 H 0 0 0 0 0 0 7.2961 7.0444 3.2233 H 0 0 0 0 0 0 6.4261 9.3726 2.7253 H 0 0 0 0 0 0 4.9886 9.0118 3.6446 H 0 0 0 0 0 0 6.4127 8.6552 5.6896 H 0 0 0 0 0 0 8.6591 9.7880 3.9430 H 0 0 0 0 0 0 8.7360 9.6040 5.6921 H 0 0 0 0 0 0 8.6215 8.1855 4.6722 H 0 0 0 0 0 0 5.2163 10.7890 5.3130 H 0 0 0 0 0 0 6.7450 11.0705 6.1307 H 0 0 0 0 0 0 6.5908 11.4237 4.4119 H 0 0 0 0 0 0 1 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 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 22 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 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 28 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 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04315940 > -66.225 > 9.821e-05 > 1 > ZINC04315940-1569 $$$$ ZINC04315957 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.5245 -0.4764 -2.2616 C 0 0 0 0 0 0 -2.0718 0.0598 -0.9340 C 0 0 0 0 0 0 -1.0302 0.0135 0.1919 C 0 0 0 0 0 0 -1.5851 0.5529 1.5248 C 0 0 0 0 0 0 -0.5735 0.5042 2.6060 N 0 0 0 0 0 0 0.2063 1.6132 2.7905 C 0 0 0 0 0 0 0.1464 2.6360 2.1038 O 0 0 0 0 0 0 1.1531 1.5161 3.9015 C 0 0 0 0 0 0 1.2820 0.4009 4.6572 C 0 0 0 0 0 0 2.2856 0.6526 5.6543 C 0 0 0 0 0 0 2.9095 -0.0028 6.7429 C 0 0 0 0 0 0 3.9108 0.6427 7.5022 C 0 0 0 0 0 0 4.3133 1.9589 7.1934 C 0 0 0 0 0 0 3.7088 2.6417 6.1208 C 0 0 0 0 0 0 2.7140 1.9861 5.3785 C 0 0 0 0 0 0 2.0117 2.5032 4.3009 O 0 0 0 0 0 0 0.4662 -0.7277 4.3509 N 0 0 0 0 0 0 -0.4758 -0.6512 3.3560 C 0 0 0 0 0 0 -1.2350 -1.6062 3.1705 O 0 0 0 0 0 0 0.7166 -2.0188 5.0185 C 0 0 0 0 0 0 -0.1000 -2.1675 6.3042 C 0 0 0 0 0 0 0.4834 -2.2809 7.3789 O 0 0 0 0 0 0 -1.4338 -2.1651 6.1396 N 0 0 0 0 0 0 -2.4774 -2.2464 7.1001 C 0 0 0 0 0 0 -2.2844 -2.1008 8.4935 C 0 0 0 0 0 0 -3.3804 -2.1797 9.3725 C 0 0 0 0 0 0 -4.6824 -2.3990 8.8786 C 0 0 0 0 0 0 -4.8850 -2.5377 7.4856 C 0 0 0 0 0 0 -3.7827 -2.4578 6.6088 C 0 0 0 0 0 0 -6.2737 -2.7722 6.9181 C 0 0 0 0 0 0 -5.8445 -2.4804 9.8519 C 0 0 0 0 0 0 -1.2076 -1.5156 -2.1681 H 0 0 0 0 0 0 -2.2846 -0.4312 -3.0421 H 0 0 0 0 0 0 -0.6676 0.1068 -2.6004 H 0 0 0 0 0 0 -2.9494 -0.5210 -0.6466 H 0 0 0 0 0 0 -2.4141 1.0860 -1.0752 H 0 0 0 0 0 0 -0.6898 -1.0150 0.3231 H 0 0 0 0 0 0 -0.1557 0.5950 -0.1047 H 0 0 0 0 0 0 -1.9537 1.5704 1.3789 H 0 0 0 0 0 0 -2.4801 -0.0070 1.8026 H 0 0 0 0 0 0 2.6130 -1.0035 7.0167 H 0 0 0 0 0 0 4.3688 0.1231 8.3336 H 0 0 0 0 0 0 5.0797 2.4434 7.7834 H 0 0 0 0 0 0 3.9955 3.6513 5.8683 H 0 0 0 0 0 0 0.5017 -2.8689 4.3679 H 0 0 0 0 0 0 1.7766 -2.1217 5.2468 H 0 0 0 0 0 0 -1.7302 -2.1277 5.1728 H 0 0 0 0 0 0 -1.3074 -1.9218 8.9156 H 0 0 0 0 0 0 -3.2098 -2.0680 10.4333 H 0 0 0 0 0 0 -3.9433 -2.5643 5.5456 H 0 0 0 0 0 0 -6.6969 -3.6951 7.3150 H 0 0 0 0 0 0 -6.9364 -1.9464 7.1774 H 0 0 0 0 0 0 -6.2530 -2.8551 5.8312 H 0 0 0 0 0 0 -6.3378 -3.4496 9.7772 H 0 0 0 0 0 0 -5.5106 -2.3544 10.8821 H 0 0 0 0 0 0 -6.5756 -1.7001 9.6400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 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 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC04315957 > 19.2736 > 0.000111761 > 1 > ZINC04315957-1570 $$$$ ZINC04315960 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.1797 -0.4147 -2.4126 C 0 0 0 0 0 0 -0.9353 0.1835 -1.2207 C 0 0 0 0 0 0 -0.1189 0.1324 0.0776 C 0 0 0 0 0 0 -0.8828 0.7343 1.2732 C 0 0 0 0 0 0 -0.0877 0.6806 2.5220 N 0 0 0 0 0 0 0.6932 1.7640 2.8198 C 0 0 0 0 0 0 0.8039 2.7662 2.1095 O 0 0 0 0 0 0 1.4161 1.6657 4.0879 C 0 0 0 0 0 0 1.3574 0.5700 4.8799 C 0 0 0 0 0 0 2.1708 0.8144 6.0388 C 0 0 0 0 0 0 2.5558 0.1698 7.2388 C 0 0 0 0 0 0 3.4270 0.8005 8.1547 C 0 0 0 0 0 0 3.9348 2.0906 7.8950 C 0 0 0 0 0 0 3.5671 2.7623 6.7136 C 0 0 0 0 0 0 2.6985 2.1220 5.8159 C 0 0 0 0 0 0 2.2280 2.6318 4.6156 O 0 0 0 0 0 0 0.5649 -0.5363 4.4549 N 0 0 0 0 0 0 -0.1783 -0.4537 3.3045 C 0 0 0 0 0 0 -0.9342 -1.3832 3.0080 O 0 0 0 0 0 0 0.6400 -1.8168 5.1828 C 0 0 0 0 0 0 -0.3993 -1.9036 6.3026 C 0 0 0 0 0 0 -0.0245 -2.0268 7.4653 O 0 0 0 0 0 0 -1.6815 -1.8437 5.9044 N 0 0 0 0 0 0 -2.8764 -1.8617 6.6735 C 0 0 0 0 0 0 -4.0783 -2.1184 5.9830 C 0 0 0 0 0 0 -5.3046 -2.1345 6.6720 C 0 0 0 0 0 0 -5.3429 -1.8859 8.0567 C 0 0 0 0 0 0 -4.1478 -1.6137 8.7667 C 0 0 0 0 0 0 -2.9248 -1.6020 8.0650 C 0 0 0 0 0 0 -4.0940 -1.3501 10.1183 O 0 0 0 0 0 0 -5.3062 -1.3757 10.8569 C 0 0 0 0 0 0 -0.7824 -0.3646 -3.3199 H 0 0 0 0 0 0 0.7492 0.1241 -2.6026 H 0 0 0 0 0 0 0.0693 -1.4619 -2.2382 H 0 0 0 0 0 0 -1.8751 -0.3537 -1.0852 H 0 0 0 0 0 0 -1.2010 1.2173 -1.4466 H 0 0 0 0 0 0 0.1468 -0.9039 0.2931 H 0 0 0 0 0 0 0.8195 0.6702 -0.0678 H 0 0 0 0 0 0 -1.1739 1.7603 1.0381 H 0 0 0 0 0 0 -1.8370 0.2183 1.3957 H 0 0 0 0 0 0 2.1718 -0.8103 7.4767 H 0 0 0 0 0 0 3.7017 0.2900 9.0685 H 0 0 0 0 0 0 4.5995 2.5640 8.6052 H 0 0 0 0 0 0 3.9377 3.7525 6.4953 H 0 0 0 0 0 0 0.5128 -2.6759 4.5211 H 0 0 0 0 0 0 1.6368 -1.9502 5.6012 H 0 0 0 0 0 0 -1.8015 -1.8234 4.8995 H 0 0 0 0 0 0 -4.0699 -2.3109 4.9196 H 0 0 0 0 0 0 -6.2203 -2.3379 6.1365 H 0 0 0 0 0 0 -6.3022 -1.9058 8.5505 H 0 0 0 0 0 0 -2.0288 -1.3807 8.6247 H 0 0 0 0 0 0 -6.0062 -0.6190 10.5003 H 0 0 0 0 0 0 -5.7795 -2.3575 10.8124 H 0 0 0 0 0 0 -5.0935 -1.1600 11.9039 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 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 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04315960 > 26.6736 > 0.000137465 > 1 > ZINC04315960-1571 $$$$ ZINC04316131 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 1.4635 5.4167 0.1917 C 0 0 0 0 0 0 0.9972 3.9768 0.1307 C 0 0 0 0 0 0 1.9147 2.9509 -0.1817 C 0 0 0 0 0 0 1.4811 1.6118 -0.2431 C 0 0 0 0 0 0 0.1295 1.3021 0.0083 C 0 0 0 0 0 0 -0.7912 2.3219 0.3201 C 0 0 0 0 0 0 -0.3562 3.6612 0.3785 C 0 0 0 0 0 0 -0.4186 -0.4033 -0.0265 S 0 0 0 0 0 0 -1.8361 -0.4162 -0.4272 O 0 0 0 0 0 0 0.5686 -1.2038 -0.7713 O 0 0 0 0 0 0 -0.3470 -0.9011 1.6818 C 0 0 0 0 0 0 0.7837 -0.9677 2.4517 C 0 0 0 0 0 0 2.0475 -0.6721 2.0534 N 0 0 0 0 0 0 2.9759 -0.8183 3.0383 C 0 0 0 0 0 0 2.6922 -1.2397 4.3678 C 0 0 0 0 0 0 1.3173 -1.5050 4.6192 C 0 0 0 0 0 0 0.3450 -1.3604 3.6389 N 0 0 0 0 0 0 -0.9885 -1.5458 3.7163 N 0 0 0 0 0 0 -1.4353 -1.2506 2.5164 N 0 0 0 0 0 0 1.1476 -1.9148 5.9920 C 0 0 0 0 0 0 2.3642 -1.9334 6.6618 C 0 0 0 0 0 0 3.7730 -1.4659 5.7107 S 0 0 0 0 0 0 4.2440 -0.5233 2.7066 N 0 0 0 0 0 0 4.7192 -0.0811 1.4043 C 0 0 0 0 0 0 6.2197 0.2449 1.4248 C 0 0 0 0 0 0 6.7819 0.6501 0.0473 C 0 0 0 0 0 0 6.1783 1.9666 -0.4718 C 0 0 0 0 0 0 8.3146 0.7463 0.0924 C 0 0 0 0 0 0 1.3770 5.8820 -0.7905 H 0 0 0 0 0 0 0.8643 5.9919 0.8982 H 0 0 0 0 0 0 2.5050 5.4762 0.5094 H 0 0 0 0 0 0 2.9517 3.1853 -0.3749 H 0 0 0 0 0 0 2.1763 0.8173 -0.4757 H 0 0 0 0 0 0 -1.8251 2.0690 0.5089 H 0 0 0 0 0 0 -1.0655 4.4423 0.6131 H 0 0 0 0 0 0 0.1647 -2.1594 6.3693 H 0 0 0 0 0 0 2.5180 -2.2052 7.6971 H 0 0 0 0 0 0 4.9343 -0.6494 3.4312 H 0 0 0 0 0 0 4.5115 -0.8594 0.6677 H 0 0 0 0 0 0 4.1465 0.7982 1.1084 H 0 0 0 0 0 0 6.4167 1.0376 2.1481 H 0 0 0 0 0 0 6.7610 -0.6341 1.7785 H 0 0 0 0 0 0 6.5281 -0.1373 -0.6646 H 0 0 0 0 0 0 5.1037 1.8820 -0.6311 H 0 0 0 0 0 0 6.3503 2.7868 0.2260 H 0 0 0 0 0 0 6.6184 2.2489 -1.4288 H 0 0 0 0 0 0 8.7613 -0.1979 0.4059 H 0 0 0 0 0 0 8.7241 0.9880 -0.8890 H 0 0 0 0 0 0 8.6454 1.5176 0.7889 H 0 0 0 0 0 0 1 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 19 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 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 23 24 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 27 1 0 0 0 26 28 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04316131 > 69.2727 > 9.568e-05 > 1 > ZINC04316131-1572 $$$$ ZINC04318686 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.9531 2.5287 -2.4065 C 0 0 0 0 0 0 0.5812 2.8959 -0.9845 C 0 0 0 0 0 0 -0.0707 1.9576 -0.1602 C 0 0 0 0 0 0 -0.4210 2.3044 1.1576 C 0 0 0 0 0 0 -0.1213 3.5859 1.6580 C 0 0 0 0 0 0 0.5390 4.5347 0.8403 C 0 0 0 0 0 0 0.8791 4.1797 -0.4834 C 0 0 0 0 0 0 0.8674 5.8530 1.2582 N 0 0 0 0 0 0 0.8690 6.4034 2.4862 C 0 0 0 0 0 0 0.5628 5.8146 3.5199 O 0 0 0 0 0 0 1.2897 7.8725 2.5643 C 0 0 0 0 0 0 2.0917 8.2031 1.4344 O 0 0 0 0 0 0 2.5382 9.4608 1.2817 C 0 0 0 0 0 0 2.2950 10.3652 2.0808 O 0 0 0 0 0 0 3.3711 9.6060 0.0508 C 0 0 0 0 0 0 4.2452 8.5445 -0.2926 C 0 0 0 0 0 0 5.0704 8.6214 -1.4305 C 0 0 0 0 0 0 5.0311 9.7632 -2.2488 C 0 0 0 0 0 0 4.1637 10.8227 -1.9284 C 0 0 0 0 0 0 3.3352 10.7552 -0.7897 C 0 0 0 0 0 0 2.2398 12.1163 -0.5107 S 0 0 0 0 0 0 3.1624 13.2333 0.5767 C 0 0 0 0 0 0 2.2636 14.3607 0.9993 C 0 0 0 0 0 0 1.3436 14.3826 2.0858 C 0 0 0 0 0 0 0.7199 15.5441 2.1798 N 0 0 0 0 0 0 1.2060 16.3274 1.1291 O 0 0 0 0 0 0 2.1165 15.5981 0.4368 C 0 0 0 0 0 0 2.7447 16.2603 -0.7398 C 0 0 0 0 0 0 1.0294 13.2931 3.0667 C 0 0 0 0 0 0 0.1542 2.8162 -3.0904 H 0 0 0 0 0 0 1.8684 3.0355 -2.7134 H 0 0 0 0 0 0 1.1167 1.4548 -2.5024 H 0 0 0 0 0 0 -0.3079 0.9715 -0.5336 H 0 0 0 0 0 0 -0.9244 1.5870 1.7891 H 0 0 0 0 0 0 -0.4163 3.8151 2.6706 H 0 0 0 0 0 0 1.3756 4.8928 -1.1254 H 0 0 0 0 0 0 1.1993 6.4763 0.5382 H 0 0 0 0 0 0 0.3920 8.4924 2.5980 H 0 0 0 0 0 0 1.8466 8.0385 3.4885 H 0 0 0 0 0 0 4.3021 7.6613 0.3282 H 0 0 0 0 0 0 5.7360 7.8049 -1.6738 H 0 0 0 0 0 0 5.6607 9.8256 -3.1247 H 0 0 0 0 0 0 4.1251 11.6925 -2.5681 H 0 0 0 0 0 0 3.5278 12.6720 1.4367 H 0 0 0 0 0 0 4.0430 13.5941 0.0450 H 0 0 0 0 0 0 2.8484 15.5581 -1.5667 H 0 0 0 0 0 0 2.1376 17.0979 -1.0833 H 0 0 0 0 0 0 3.7335 16.6397 -0.4846 H 0 0 0 0 0 0 1.9403 12.8837 3.5017 H 0 0 0 0 0 0 0.4038 13.6550 3.8828 H 0 0 0 0 0 0 0.4992 12.4768 2.5768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 27 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04318686 > -5.06379 > 5.59958e-05 > 1 > ZINC04318686-1573 $$$$ ZINC04319278 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.6745 1.9505 1.5771 C 0 0 0 0 0 0 3.5832 1.9374 0.5266 C 0 0 0 0 0 0 3.7772 2.5895 -0.7062 C 0 0 0 0 0 0 2.7611 2.5727 -1.6790 C 0 0 0 0 0 0 1.5413 1.9104 -1.4276 C 0 0 0 0 0 0 1.3347 1.2630 -0.1846 C 0 0 0 0 0 0 2.3665 1.2748 0.7842 C 0 0 0 0 0 0 0.1018 0.5883 0.0144 N 0 0 0 0 0 0 -0.5405 0.2756 1.1545 C 0 0 0 0 0 0 -0.0965 0.4854 2.2825 O 0 0 0 0 0 0 -1.9073 -0.4124 0.9988 C 0 0 1 0 0 0 -2.4842 -0.1653 1.8935 H 0 0 0 0 0 0 -2.6583 0.1231 -0.2260 C 0 0 0 0 0 0 -2.5925 -0.5438 -1.4725 C 0 0 0 0 0 0 -3.2537 -0.0158 -2.5981 C 0 0 0 0 0 0 -3.9840 1.1825 -2.4880 C 0 0 0 0 0 0 -4.0549 1.8516 -1.2515 C 0 0 0 0 0 0 -3.3945 1.3239 -0.1251 C 0 0 0 0 0 0 -1.6666 -1.8144 0.9278 O 0 0 0 0 0 0 -2.5908 -2.6871 1.3545 C 0 0 0 0 0 0 -3.6902 -2.3905 1.8204 O 0 0 0 0 0 0 -2.1284 -4.1451 1.2017 C 0 0 0 0 0 0 -1.7325 -4.4516 -0.2725 C 0 0 0 0 0 0 -1.5147 -5.9510 -0.5972 C 0 0 1 0 0 0 -1.4519 -6.0665 -1.6797 H 0 0 0 0 0 0 -0.2448 -6.5711 0.0387 C 0 0 0 0 0 0 -0.3071 -6.7511 1.5757 C 0 0 0 0 0 0 -1.6743 -7.2716 2.0849 C 0 0 0 0 0 0 -2.9116 -6.6394 1.3984 C 0 0 1 0 0 0 -3.7934 -7.2216 1.6677 H 0 0 0 0 0 0 -3.1697 -5.1569 1.7664 C 0 0 0 0 0 0 -2.7261 -6.7298 -0.1084 C 0 0 0 0 0 0 -3.4745 -7.3586 -0.8516 O 0 0 0 0 0 0 0.4612 1.9146 -2.4978 C 0 0 0 0 0 0 4.4967 2.7538 2.2923 H 0 0 0 0 0 0 4.6982 1.0059 2.1214 H 0 0 0 0 0 0 5.6548 2.1028 1.1248 H 0 0 0 0 0 0 4.7052 3.1037 -0.9118 H 0 0 0 0 0 0 2.9261 3.0753 -2.6208 H 0 0 0 0 0 0 2.2429 0.7722 1.7320 H 0 0 0 0 0 0 -0.4346 0.4092 -0.8198 H 0 0 0 0 0 0 -2.0362 -1.4649 -1.5730 H 0 0 0 0 0 0 -3.2056 -0.5325 -3.5462 H 0 0 0 0 0 0 -4.4953 1.5861 -3.3506 H 0 0 0 0 0 0 -4.6187 2.7698 -1.1657 H 0 0 0 0 0 0 -3.4521 1.8469 0.8195 H 0 0 0 0 0 0 -1.2349 -4.2042 1.8161 H 0 0 0 0 0 0 -2.5153 -4.0751 -0.9342 H 0 0 0 0 0 0 -0.8331 -3.8940 -0.5360 H 0 0 0 0 0 0 -0.0890 -7.5522 -0.4135 H 0 0 0 0 0 0 0.6344 -5.9845 -0.2296 H 0 0 0 0 0 0 0.4782 -7.4407 1.8885 H 0 0 0 0 0 0 -0.0526 -5.8181 2.0727 H 0 0 0 0 0 0 -1.7395 -7.1437 3.1659 H 0 0 0 0 0 0 -1.7132 -8.3493 1.9169 H 0 0 0 0 0 0 -3.2296 -5.0519 2.8502 H 0 0 0 0 0 0 -4.1631 -4.8965 1.3949 H 0 0 0 0 0 0 -0.4683 2.3277 -2.1039 H 0 0 0 0 0 0 0.7546 2.5195 -3.3561 H 0 0 0 0 0 0 0.2702 0.9015 -2.8523 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 32 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 M END > ZINC04319278 > 11_R_19_9_13_12 > 24_R_32_23_26_25 > 29_S_32_31_28_30 > 25.7069 > 5.99425e-05 > 1 > 11_R_19_9_13_12 > 24_R_32_23_26_25 > 29_S_32_31_28_30 > 11_R_19_9_13_12 > 24_R_32_23_26_25 > 29_S_32_31_28_30 > ZINC04319278-1574 $$$$ ZINC04319334 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.7285 0.1059 3.1975 C 0 0 0 0 0 0 1.4303 0.9261 1.9595 C 0 0 0 0 0 0 0.4855 1.9697 2.0115 C 0 0 0 0 0 0 0.2110 2.7329 0.8598 C 0 0 0 0 0 0 0.8753 2.4668 -0.3598 C 0 0 0 0 0 0 1.8235 1.4194 -0.3996 C 0 0 0 0 0 0 2.1000 0.6541 0.7504 C 0 0 0 0 0 0 0.5952 3.2656 -1.5637 C 0 0 0 0 0 0 1.2880 3.2835 -2.7538 C 0 0 0 0 0 0 0.6066 4.3791 -3.9264 S 0 0 0 0 0 0 -0.6256 4.7918 -2.7433 C 0 0 0 0 0 0 -0.4994 4.1443 -1.5864 N 0 0 0 0 0 0 -1.6916 5.6992 -2.8852 N 0 0 0 0 0 0 -2.0124 6.4584 -3.9434 C 0 0 0 0 0 0 -1.3845 6.4757 -4.9993 O 0 0 0 0 0 0 -3.2494 7.3491 -3.7922 C 0 0 0 0 0 0 -3.7762 7.2372 -2.4715 O 0 0 0 0 0 0 -4.8873 7.9088 -2.1473 C 0 0 0 0 0 0 -5.5111 8.6491 -2.9054 O 0 0 0 0 0 0 -5.3086 7.6739 -0.6874 C 0 0 0 0 0 0 -5.4964 6.1556 -0.3972 C 0 0 0 0 0 0 -6.1785 5.8234 0.9540 C 0 0 1 0 0 0 -6.4467 4.7664 0.9572 H 0 0 0 0 0 0 -5.3099 6.1147 2.2038 C 0 0 0 0 0 0 -5.0861 7.6172 2.5061 C 0 0 0 0 0 0 -6.3545 8.4853 2.3125 C 0 0 0 0 0 0 -7.2033 8.1353 1.0638 C 0 0 1 0 0 0 -8.1646 8.6438 1.1438 H 0 0 0 0 0 0 -6.5548 8.5194 -0.2897 C 0 0 0 0 0 0 -7.4597 6.6362 1.0598 C 0 0 0 0 0 0 -8.5785 6.1357 1.1304 O 0 0 0 0 0 0 2.5406 0.5619 3.7641 H 0 0 0 0 0 0 0.8521 0.0423 3.8431 H 0 0 0 0 0 0 2.0228 -0.9096 2.9308 H 0 0 0 0 0 0 -0.0327 2.1913 2.9333 H 0 0 0 0 0 0 -0.5152 3.5300 0.9194 H 0 0 0 0 0 0 2.3450 1.1880 -1.3154 H 0 0 0 0 0 0 2.8280 -0.1428 0.6986 H 0 0 0 0 0 0 2.1679 2.7186 -3.0159 H 0 0 0 0 0 0 -2.2969 5.7957 -2.0859 H 0 0 0 0 0 0 -2.9710 8.3825 -4.0062 H 0 0 0 0 0 0 -3.9931 7.0439 -4.5308 H 0 0 0 0 0 0 -4.4633 8.0314 -0.1072 H 0 0 0 0 0 0 -6.0994 5.7149 -1.1939 H 0 0 0 0 0 0 -4.5332 5.6468 -0.4450 H 0 0 0 0 0 0 -5.8034 5.6633 3.0664 H 0 0 0 0 0 0 -4.3488 5.6062 2.1206 H 0 0 0 0 0 0 -4.7298 7.7274 3.5314 H 0 0 0 0 0 0 -4.2706 8.0041 1.9002 H 0 0 0 0 0 0 -6.0819 9.5410 2.2965 H 0 0 0 0 0 0 -6.9890 8.3626 3.1921 H 0 0 0 0 0 0 -6.2921 9.5778 -0.2841 H 0 0 0 0 0 0 -7.3214 8.4155 -1.0606 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 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 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 M END > ZINC04319334 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > -8.88351 > 8.91374e-05 > 1 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > ZINC04319334-1575 $$$$ ZINC04319402 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.1855 2.8493 -4.0011 C 0 0 0 0 0 0 2.5520 2.2499 -2.6326 C 0 0 1 0 0 0 2.8218 1.2041 -2.7958 H 0 0 0 0 0 0 3.7518 2.9633 -1.9716 C 0 0 0 0 0 0 4.1561 4.0342 -2.4231 O 0 0 0 0 0 0 4.2963 2.3415 -0.9159 N 0 0 0 0 0 0 5.3807 2.7569 -0.1200 C 0 0 0 0 0 0 5.7177 2.0089 0.9287 N 0 0 0 0 0 0 6.8090 2.5224 1.6461 C 0 0 0 0 0 0 7.2820 3.6894 1.0888 C 0 0 0 0 0 0 6.3926 4.1796 -0.3281 S 0 0 0 0 0 0 7.3075 1.8151 2.8361 C 0 0 0 0 0 0 8.5513 2.1661 3.4094 C 0 0 0 0 0 0 9.0305 1.4967 4.5531 C 0 0 0 0 0 0 8.2693 0.4680 5.1385 C 0 0 0 0 0 0 7.0291 0.1097 4.5782 C 0 0 0 0 0 0 6.5522 0.7797 3.4344 C 0 0 0 0 0 0 1.3944 2.3445 -1.7997 O 0 0 0 0 0 0 1.2168 1.5204 -0.7497 C 0 0 0 0 0 0 1.9968 0.6258 -0.4198 O 0 0 0 0 0 0 -0.0762 1.8195 0.0240 C 0 0 0 0 0 0 -0.0738 3.2830 0.5541 C 0 0 0 0 0 0 -1.1896 3.6144 1.5773 C 0 0 1 0 0 0 -0.9677 4.5804 2.0320 H 0 0 0 0 0 0 -2.6180 3.6676 0.9789 C 0 0 0 0 0 0 -3.1969 2.2961 0.5515 C 0 0 0 0 0 0 -2.8973 1.1553 1.5557 C 0 0 0 0 0 0 -1.4647 1.1635 2.1473 C 0 0 1 0 0 0 -1.4327 0.4707 2.9887 H 0 0 0 0 0 0 -0.3473 0.7750 1.1472 C 0 0 0 0 0 0 -1.1680 2.5596 2.6728 C 0 0 0 0 0 0 -0.9347 2.8079 3.8524 O 0 0 0 0 0 0 1.8738 3.8903 -3.9063 H 0 0 0 0 0 0 3.0357 2.8197 -4.6834 H 0 0 0 0 0 0 1.3683 2.2970 -4.4643 H 0 0 0 0 0 0 3.8417 1.4876 -0.6184 H 0 0 0 0 0 0 8.1011 4.3011 1.4306 H 0 0 0 0 0 0 9.1529 2.9484 2.9731 H 0 0 0 0 0 0 9.9835 1.7725 4.9809 H 0 0 0 0 0 0 8.6355 -0.0457 6.0158 H 0 0 0 0 0 0 6.4408 -0.6787 5.0249 H 0 0 0 0 0 0 5.5967 0.4951 3.0182 H 0 0 0 0 0 0 -0.8609 1.7255 -0.7208 H 0 0 0 0 0 0 0.8881 3.4870 1.0293 H 0 0 0 0 0 0 -0.1363 3.9787 -0.2837 H 0 0 0 0 0 0 -3.2804 4.0981 1.7321 H 0 0 0 0 0 0 -2.6466 4.3603 0.1372 H 0 0 0 0 0 0 -4.2766 2.3868 0.4236 H 0 0 0 0 0 0 -2.8351 2.0293 -0.4384 H 0 0 0 0 0 0 -3.1065 0.1902 1.0932 H 0 0 0 0 0 0 -3.6013 1.2384 2.3856 H 0 0 0 0 0 0 -0.5749 -0.1929 0.6995 H 0 0 0 0 0 0 0.5663 0.6200 1.7251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 2 0 0 0 M END > ZINC04319402 > 2_S_18_4_1_3 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > -9.45315 > 9.42875e-05 > 1 > 2_S_18_4_1_3 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > 2_S_18_4_1_3 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > ZINC04319402-1576 $$$$ ZINC04319530 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 1.9728 5.0208 -2.6487 C 0 0 0 0 0 0 1.4969 5.1789 -1.2340 C 0 0 0 0 0 0 1.3707 6.3332 -0.4065 C 0 0 0 0 0 0 0.9464 5.8899 0.8128 C 0 0 0 0 0 0 0.8240 4.5124 0.6899 N 0 0 0 0 0 0 1.1437 4.0967 -0.5603 N 0 0 0 0 0 0 0.4122 3.5587 1.6516 C 0 0 0 0 0 0 -0.5285 2.5673 1.2982 C 0 0 0 0 0 0 -0.9473 1.6140 2.2473 C 0 0 0 0 0 0 -0.4215 1.6432 3.5536 C 0 0 0 0 0 0 0.5275 2.6217 3.9083 C 0 0 0 0 0 0 0.9459 3.5753 2.9590 C 0 0 0 0 0 0 0.6288 6.6527 2.0602 C 0 0 0 0 0 0 1.6619 7.6895 -0.6981 N 0 0 0 0 0 0 1.4801 8.3443 -1.8545 C 0 0 0 0 0 0 1.0434 7.8245 -2.8780 O 0 0 0 0 0 0 1.8363 9.8398 -1.8560 C 0 0 0 0 0 0 0.8254 10.6158 -1.2096 O 0 0 0 0 0 0 0.7240 10.6544 0.1310 C 0 0 0 0 0 0 1.4667 10.0559 0.9119 O 0 0 0 0 0 0 -0.4558 11.5145 0.6093 C 0 0 0 0 0 0 -0.3090 12.9832 0.1162 C 0 0 0 0 0 0 -1.2898 13.9946 0.7619 C 0 0 1 0 0 0 -0.9638 15.0042 0.5095 H 0 0 0 0 0 0 -2.7670 13.8303 0.3236 C 0 0 0 0 0 0 -3.4704 12.5611 0.8648 C 0 0 0 0 0 0 -3.1381 12.2509 2.3456 C 0 0 0 0 0 0 -1.6537 12.4577 2.7404 C 0 0 1 0 0 0 -1.5769 12.4281 3.8277 H 0 0 0 0 0 0 -0.6735 11.4145 2.1486 C 0 0 0 0 0 0 -1.2169 13.8376 2.2730 C 0 0 0 0 0 0 -0.8354 14.7243 3.0318 O 0 0 0 0 0 0 1.1610 5.2008 -3.3529 H 0 0 0 0 0 0 2.7759 5.7211 -2.8744 H 0 0 0 0 0 0 2.3526 4.0156 -2.8311 H 0 0 0 0 0 0 -0.9260 2.5423 0.2934 H 0 0 0 0 0 0 -1.6681 0.8589 1.9694 H 0 0 0 0 0 0 -0.7400 0.9094 4.2802 H 0 0 0 0 0 0 0.9400 2.6362 4.9067 H 0 0 0 0 0 0 1.6878 4.3097 3.2332 H 0 0 0 0 0 0 1.4972 6.7006 2.7164 H 0 0 0 0 0 0 0.3278 7.6734 1.8263 H 0 0 0 0 0 0 -0.1926 6.1908 2.6078 H 0 0 0 0 0 0 1.8884 8.2837 0.0911 H 0 0 0 0 0 0 2.8144 9.9973 -1.3974 H 0 0 0 0 0 0 1.9210 10.1809 -2.8882 H 0 0 0 0 0 0 -1.3195 11.0752 0.1188 H 0 0 0 0 0 0 0.7078 13.3257 0.3188 H 0 0 0 0 0 0 -0.4174 13.0196 -0.9685 H 0 0 0 0 0 0 -3.3198 14.7032 0.6757 H 0 0 0 0 0 0 -2.8414 13.8591 -0.7640 H 0 0 0 0 0 0 -4.5499 12.6755 0.7560 H 0 0 0 0 0 0 -3.2315 11.7047 0.2389 H 0 0 0 0 0 0 -3.4542 11.2366 2.5912 H 0 0 0 0 0 0 -3.7450 12.9045 2.9747 H 0 0 0 0 0 0 -1.0081 10.4090 2.4059 H 0 0 0 0 0 0 0.2839 11.5424 2.6581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 32 2 0 0 0 M END > ZINC04319530 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > 5.57768 > 0.000111776 > 1 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > 23_R_31_22_25_24 > 28_S_31_30_27_29 > ZINC04319530-1577 $$$$ ZINC04319614 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -0.4973 3.0704 11.2860 C 0 0 0 0 0 0 -0.4266 2.4129 9.9415 C 0 0 0 0 0 0 -1.3849 1.5613 9.3227 C 0 0 0 0 0 0 -0.8047 1.2766 8.1183 C 0 0 0 0 0 0 0.4260 1.8995 8.0541 N 0 0 0 0 0 0 0.6395 2.6168 9.1789 N 0 0 0 0 0 0 1.3776 1.9086 7.0104 C 0 0 0 0 0 0 1.8668 0.6965 6.4788 C 0 0 0 0 0 0 2.7916 0.7136 5.4165 C 0 0 0 0 0 0 3.2313 1.9416 4.8855 C 0 0 0 0 0 0 2.7561 3.1530 5.4237 C 0 0 0 0 0 0 1.8354 3.1371 6.4896 C 0 0 0 0 0 0 -1.3000 0.5224 7.1050 N 0 0 0 0 0 0 -2.5825 0.2361 6.8250 C 0 0 0 0 0 0 -3.5285 0.5158 7.5592 O 0 0 0 0 0 0 -2.8562 -0.5060 5.5075 C 0 0 0 0 0 0 -2.3318 0.2167 4.3906 O 0 0 0 0 0 0 -1.0543 0.0618 4.0082 C 0 0 0 0 0 0 -0.2446 -0.6780 4.5665 O 0 0 0 0 0 0 -0.6731 0.9709 2.8322 C 0 0 0 0 0 0 0.6435 0.5207 2.1342 C 0 0 0 0 0 0 1.2353 1.5466 1.1355 C 0 0 1 0 0 0 2.2379 1.2203 0.8575 H 0 0 0 0 0 0 0.4050 1.7473 -0.1579 C 0 0 0 0 0 0 -0.9376 2.4970 0.0344 C 0 0 0 0 0 0 -0.8477 3.6958 1.0115 C 0 0 0 0 0 0 0.0060 3.4409 2.2793 C 0 0 1 0 0 0 0.1769 4.3937 2.7815 H 0 0 0 0 0 0 -0.6275 2.4554 3.2941 C 0 0 0 0 0 0 1.3541 2.8889 1.8410 C 0 0 0 0 0 0 2.4207 3.4709 2.0210 O 0 0 0 0 0 0 -0.4500 4.1554 11.1924 H 0 0 0 0 0 0 -1.4249 2.8202 11.8004 H 0 0 0 0 0 0 0.3316 2.7540 11.9191 H 0 0 0 0 0 0 -2.3430 1.2330 9.6988 H 0 0 0 0 0 0 1.5384 -0.2494 6.8841 H 0 0 0 0 0 0 3.1602 -0.2156 5.0067 H 0 0 0 0 0 0 3.9329 1.9598 4.0632 H 0 0 0 0 0 0 3.0963 4.0932 5.0133 H 0 0 0 0 0 0 1.4707 4.0651 6.9064 H 0 0 0 0 0 0 -0.6316 0.2466 6.3968 H 0 0 0 0 0 0 -3.9345 -0.5966 5.3721 H 0 0 0 0 0 0 -2.4683 -1.5249 5.5630 H 0 0 0 0 0 0 -1.4876 0.8544 2.1235 H 0 0 0 0 0 0 0.4822 -0.4324 1.6300 H 0 0 0 0 0 0 1.4075 0.3244 2.8882 H 0 0 0 0 0 0 1.0153 2.3179 -0.8602 H 0 0 0 0 0 0 0.2269 0.7869 -0.6425 H 0 0 0 0 0 0 -1.2922 2.8508 -0.9348 H 0 0 0 0 0 0 -1.7103 1.8055 0.3610 H 0 0 0 0 0 0 -0.4084 4.5399 0.4767 H 0 0 0 0 0 0 -1.8499 4.0206 1.2929 H 0 0 0 0 0 0 -0.0558 2.5205 4.2221 H 0 0 0 0 0 0 -1.6328 2.7934 3.5483 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 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 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 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 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 16 43 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 M END > ZINC04319614 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 0.827939 > 0.000105813 > 1 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > ZINC04319614-1578 $$$$ ZINC04320234 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.5743 -1.4518 11.8844 C 0 0 0 0 0 0 -1.9072 -1.4288 11.1269 C 0 0 0 0 0 0 -1.7330 -1.1323 9.6326 C 0 0 0 0 0 0 -3.0175 -1.1321 9.0195 O 0 0 0 0 0 0 -3.0891 -0.8812 7.6667 C 0 0 0 0 0 0 -4.3479 -0.8680 7.0393 C 0 0 0 0 0 0 -4.3884 -0.6083 5.6565 C 0 0 0 0 0 0 -3.1656 -0.3771 4.9898 C 0 0 0 0 0 0 -1.9851 -0.4057 5.6596 N 0 0 0 0 0 0 -1.9436 -0.6528 6.9738 N 0 0 0 0 0 0 -3.0850 -0.1027 3.5404 C 0 0 0 0 0 0 -3.9828 -0.7044 2.6282 C 0 0 0 0 0 0 -3.8851 -0.4531 1.2455 C 0 0 0 0 0 0 -2.8818 0.4009 0.7533 C 0 0 0 0 0 0 -1.9798 1.0120 1.6463 C 0 0 0 0 0 0 -2.0981 0.7703 3.0287 C 0 0 0 0 0 0 -0.9932 1.8049 1.2012 N 0 0 0 0 0 0 0.1655 1.4136 -0.0104 S 0 0 0 0 0 0 1.2982 2.3157 0.2417 O 0 0 0 0 0 0 -0.5676 1.4545 -1.2858 O 0 0 0 0 0 0 0.6378 -0.2835 0.3693 C 0 0 0 0 0 0 0.5233 -1.2399 -0.6599 C 0 0 0 0 0 0 0.8603 -2.5862 -0.4193 C 0 0 0 0 0 0 1.3145 -2.9681 0.8575 C 0 0 0 0 0 0 1.4250 -2.0148 1.8887 C 0 0 0 0 0 0 1.0838 -0.6560 1.6633 C 0 0 0 0 0 0 1.1619 0.3097 2.6475 O 0 0 0 0 0 0 1.3294 -0.1116 3.9949 C 0 0 0 0 0 0 0.7426 -3.6127 -1.5273 C 0 0 0 0 0 0 0.0922 -2.2178 11.4868 H 0 0 0 0 0 0 -0.0626 -0.4916 11.8111 H 0 0 0 0 0 0 -0.7312 -1.6644 12.9422 H 0 0 0 0 0 0 -2.5631 -0.6788 11.5704 H 0 0 0 0 0 0 -2.4100 -2.3888 11.2491 H 0 0 0 0 0 0 -1.0955 -1.8913 9.1752 H 0 0 0 0 0 0 -1.2505 -0.1621 9.5003 H 0 0 0 0 0 0 -5.2478 -1.0491 7.6064 H 0 0 0 0 0 0 -5.3290 -0.5779 5.1290 H 0 0 0 0 0 0 -4.7460 -1.3807 2.9845 H 0 0 0 0 0 0 -4.5742 -0.9223 0.5584 H 0 0 0 0 0 0 -2.8093 0.5848 -0.3099 H 0 0 0 0 0 0 -1.4040 1.2354 3.7143 H 0 0 0 0 0 0 -0.5242 2.3253 1.9249 H 0 0 0 0 0 0 0.1756 -0.9268 -1.6338 H 0 0 0 0 0 0 1.5817 -3.9969 1.0541 H 0 0 0 0 0 0 1.7783 -2.3542 2.8501 H 0 0 0 0 0 0 1.2248 0.7483 4.6565 H 0 0 0 0 0 0 0.5717 -0.8408 4.2860 H 0 0 0 0 0 0 2.3211 -0.5344 4.1590 H 0 0 0 0 0 0 1.6904 -3.7038 -2.0585 H 0 0 0 0 0 0 0.4784 -4.5913 -1.1253 H 0 0 0 0 0 0 -0.0265 -3.3265 -2.2457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 20 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 44 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04320234 > 24.9405 > 7.1594e-05 > 1 > ZINC04320234-1579 $$$$ ZINC04320243 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.7119 3.3758 0.2071 C 0 0 0 0 0 0 -1.4665 2.7292 -0.9435 C 0 0 0 0 0 0 -2.6298 3.3640 -1.4329 C 0 0 0 0 0 0 -3.3759 2.8065 -2.5017 C 0 0 0 0 0 0 -2.9384 1.5968 -3.0829 C 0 0 0 0 0 0 -1.7781 0.9574 -2.6027 C 0 0 0 0 0 0 -1.0412 1.5137 -1.5388 C 0 0 0 0 0 0 0.4126 0.6040 -0.9682 S 0 0 0 0 0 0 0.6010 -0.6062 -1.7822 O 0 0 0 0 0 0 1.5249 1.5322 -0.7216 O 0 0 0 0 0 0 -0.0401 0.0394 0.5961 N 0 0 0 0 0 0 -1.2031 -0.5062 0.9918 C 0 0 0 0 0 0 -1.9786 -1.3021 0.1238 C 0 0 0 0 0 0 -3.1972 -1.8454 0.5671 C 0 0 0 0 0 0 -3.6430 -1.6004 1.8798 C 0 0 0 0 0 0 -2.8781 -0.8137 2.7720 C 0 0 0 0 0 0 -1.6527 -0.2796 2.3082 C 0 0 0 0 0 0 -3.3389 -0.5602 4.1541 C 0 0 0 0 0 0 -4.1037 -1.4946 4.8869 C 0 0 0 0 0 0 -4.4931 -1.1505 6.1949 C 0 0 0 0 0 0 -4.0936 0.1045 6.6879 C 0 0 0 0 0 0 -3.3565 0.9638 5.9384 N 0 0 0 0 0 0 -2.9881 0.6344 4.6948 N 0 0 0 0 0 0 -4.4581 0.4709 7.9646 O 0 0 0 0 0 0 -4.0360 1.7462 8.4352 C 0 0 0 0 0 0 -3.7194 0.9815 -4.2284 C 0 0 0 0 0 0 -4.5197 3.3762 -3.0197 O 0 0 0 0 0 0 -4.9824 4.5951 -2.4573 C 0 0 0 0 0 0 0.2696 3.7171 -0.1233 H 0 0 0 0 0 0 -1.2460 4.2416 0.5991 H 0 0 0 0 0 0 -0.5786 2.6770 1.0318 H 0 0 0 0 0 0 -2.9385 4.2879 -0.9691 H 0 0 0 0 0 0 -1.4447 0.0312 -3.0471 H 0 0 0 0 0 0 0.5464 0.4217 1.3190 H 0 0 0 0 0 0 -1.6456 -1.5098 -0.8830 H 0 0 0 0 0 0 -3.7903 -2.4505 -0.1032 H 0 0 0 0 0 0 -4.5887 -2.0161 2.1953 H 0 0 0 0 0 0 -1.0592 0.3232 2.9810 H 0 0 0 0 0 0 -4.3757 -2.4503 4.4671 H 0 0 0 0 0 0 -5.0756 -1.8225 6.8060 H 0 0 0 0 0 0 -4.3964 1.8944 9.4528 H 0 0 0 0 0 0 -2.9478 1.8240 8.4545 H 0 0 0 0 0 0 -4.4397 2.5520 7.8201 H 0 0 0 0 0 0 -3.7643 1.6760 -5.0678 H 0 0 0 0 0 0 -3.2633 0.0548 -4.5771 H 0 0 0 0 0 0 -4.7397 0.7625 -3.9127 H 0 0 0 0 0 0 -5.8879 4.9091 -2.9764 H 0 0 0 0 0 0 -5.2321 4.4780 -1.4019 H 0 0 0 0 0 0 -4.2456 5.3915 -2.5701 H 0 0 0 0 0 0 1 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 27 1 0 0 0 5 6 2 0 0 0 5 26 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 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 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 24 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 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04320243 > 13.0496 > 0.000102107 > 1 > ZINC04320243-1580 $$$$ ZINC04324647 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.0027 13.3024 -3.2087 C 0 0 0 0 0 0 4.8329 12.4387 -4.1819 C 0 0 0 0 0 0 6.2852 12.3846 -3.6777 C 0 0 0 0 0 0 4.8260 13.0184 -5.6122 C 0 0 0 0 0 0 4.4143 11.0689 -4.1631 O 0 0 0 0 0 0 3.1801 10.6288 -4.5283 C 0 0 0 0 0 0 2.2787 11.3637 -4.9322 O 0 0 0 0 0 0 3.0832 9.2363 -4.3798 N 0 0 0 0 0 0 1.8345 8.5332 -4.7007 C 0 0 0 0 0 0 1.3327 7.7330 -3.4861 C 0 0 0 0 0 0 2.4070 6.7724 -2.9476 C 0 0 0 0 0 0 3.7053 7.5554 -2.6668 C 0 0 0 0 0 0 4.1666 8.3621 -3.8938 C 0 0 0 0 0 0 1.8978 6.0257 -1.7026 C 0 0 0 0 0 0 2.8360 4.9759 -1.3056 N 0 0 2 0 0 0 2.6381 4.2559 0.2385 S 0 0 0 0 0 0 2.4798 5.3458 1.2107 O 0 0 0 0 0 0 3.7667 3.3232 0.3763 O 0 0 0 0 0 0 1.1173 3.2996 0.0789 C 0 0 0 0 0 0 1.2881 1.9300 -0.2177 C 0 0 0 0 0 0 0.1780 1.0763 -0.3369 C 0 0 0 0 0 0 -1.1143 1.5938 -0.1569 C 0 0 0 0 0 0 -1.2924 2.9619 0.1338 C 0 0 0 0 0 0 -0.1821 3.8516 0.2579 C 0 0 0 0 0 0 -0.3955 5.1655 0.5113 N 0 0 0 0 0 0 -1.6441 5.6330 0.6785 C 0 0 0 0 0 0 -2.7807 4.8188 0.5810 C 0 0 0 0 0 0 -2.6013 3.4558 0.3010 C 0 0 0 0 0 0 3.9931 12.8725 -2.2066 H 0 0 0 0 0 0 4.4114 14.3101 -3.1308 H 0 0 0 0 0 0 2.9667 13.4055 -3.5317 H 0 0 0 0 0 0 6.9079 11.7670 -4.3261 H 0 0 0 0 0 0 6.7330 13.3782 -3.6412 H 0 0 0 0 0 0 6.3412 11.9620 -2.6737 H 0 0 0 0 0 0 3.8166 13.1123 -6.0130 H 0 0 0 0 0 0 5.2689 14.0144 -5.6347 H 0 0 0 0 0 0 5.3947 12.3895 -6.2978 H 0 0 0 0 0 0 2.0218 7.8627 -5.5402 H 0 0 0 0 0 0 1.0493 9.2151 -5.0319 H 0 0 0 0 0 0 0.4368 7.1753 -3.7620 H 0 0 0 0 0 0 1.0308 8.4265 -2.6995 H 0 0 0 0 0 0 2.6104 6.0368 -3.7281 H 0 0 0 0 0 0 3.5507 8.2350 -1.8272 H 0 0 0 0 0 0 4.5035 6.8762 -2.3671 H 0 0 0 0 0 0 4.4355 7.6805 -4.7017 H 0 0 0 0 0 0 5.0870 8.8880 -3.6407 H 0 0 0 0 0 0 0.9292 5.5683 -1.9057 H 0 0 0 0 0 0 1.7498 6.7200 -0.8729 H 0 0 0 0 0 0 3.7980 5.3011 -1.3668 H 0 0 0 0 0 0 2.2840 1.5319 -0.3507 H 0 0 0 0 0 0 0.3220 0.0275 -0.5614 H 0 0 0 0 0 0 -1.9674 0.9364 -0.2462 H 0 0 0 0 0 0 -1.7378 6.6885 0.8904 H 0 0 0 0 0 0 -3.7677 5.2371 0.7197 H 0 0 0 0 0 0 -3.4568 2.8020 0.2161 H 0 0 0 0 0 0 1 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 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC04324647 > -3.80279 > 4.68392e-05 > 1 > 15_R_16_14_49 > 15_R_16_14_49 > ZINC04324647-1581 $$$$ ZINC04326324 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.3188 -5.2709 1.5686 C 0 0 0 0 0 0 0.5885 -4.2820 2.3153 C 0 0 0 0 0 0 0.9033 -3.1161 1.4849 N 0 0 0 0 0 0 0.2563 -1.9329 1.6599 C 0 0 0 0 0 0 -0.6127 -1.7474 2.5127 O 0 0 0 0 0 0 0.6589 -0.8317 0.7146 C 0 0 0 0 0 0 0.0111 0.4226 0.7876 C 0 0 0 0 0 0 0.3448 1.4522 -0.1086 C 0 0 0 0 0 0 1.3225 1.2271 -1.0910 C 0 0 0 0 0 0 1.9741 -0.0184 -1.1697 C 0 0 0 0 0 0 1.6711 -1.0657 -0.2577 C 0 0 0 0 0 0 2.3095 -2.4218 -0.2645 C 0 0 0 0 0 0 1.9013 -3.3422 0.5543 N 0 0 0 0 0 0 3.4402 -2.7474 -1.1896 C 0 0 0 0 0 0 4.1742 -1.9142 -1.7210 O 0 0 0 0 0 0 3.5893 -4.0791 -1.3432 O 0 0 0 0 0 0 4.6163 -4.5790 -2.1934 C 0 0 0 0 0 0 4.5454 -6.1069 -2.2602 C 0 0 0 0 0 0 5.1114 -6.6908 -3.1816 O 0 0 0 0 0 0 3.8679 -6.7183 -1.2740 N 0 0 0 0 0 0 3.6374 -8.0997 -1.0288 C 0 0 0 0 0 0 3.8326 -9.1101 -2.0021 C 0 0 0 0 0 0 3.5688 -10.4575 -1.6923 C 0 0 0 0 0 0 3.1032 -10.8091 -0.4127 C 0 0 0 0 0 0 2.8964 -9.8116 0.5582 C 0 0 0 0 0 0 3.1574 -8.4578 0.2546 C 0 0 0 0 0 0 2.8971 -7.1904 1.4740 S 0 0 0 0 0 0 2.0869 -7.9307 2.9186 C 0 0 0 0 0 0 -0.5381 -6.1396 2.1889 H 0 0 0 0 0 0 -1.2673 -4.8062 1.2978 H 0 0 0 0 0 0 0.1549 -5.6288 0.6540 H 0 0 0 0 0 0 1.5180 -4.7759 2.6002 H 0 0 0 0 0 0 0.1190 -3.9926 3.2574 H 0 0 0 0 0 0 -0.7540 0.5941 1.5326 H 0 0 0 0 0 0 -0.1565 2.4079 -0.0480 H 0 0 0 0 0 0 1.5735 2.0114 -1.7908 H 0 0 0 0 0 0 2.7014 -0.1305 -1.9569 H 0 0 0 0 0 0 4.5088 -4.1759 -3.2023 H 0 0 0 0 0 0 5.5990 -4.2871 -1.8194 H 0 0 0 0 0 0 3.5059 -6.0977 -0.5607 H 0 0 0 0 0 0 4.1780 -8.8776 -2.9978 H 0 0 0 0 0 0 3.7240 -11.2208 -2.4414 H 0 0 0 0 0 0 2.9029 -11.8443 -0.1765 H 0 0 0 0 0 0 2.5392 -10.1062 1.5315 H 0 0 0 0 0 0 2.7322 -8.6765 3.3831 H 0 0 0 0 0 0 1.8710 -7.1612 3.6598 H 0 0 0 0 0 0 1.1465 -8.4021 2.6321 H 0 0 0 0 0 0 1 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 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 20 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 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 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 M END > ZINC04326324 > 36.8951 > 0.000141554 > 1 > ZINC04326324-1582 $$$$ ZINC04326494 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.7292 -3.5865 -11.4827 C 0 0 0 0 0 0 8.9087 -3.2224 -10.0018 C 0 0 2 0 0 0 9.5448 -2.3372 -9.9493 H 0 0 0 0 0 0 9.6305 -4.3431 -9.2236 C 0 0 0 0 0 0 9.8850 -3.9683 -7.7502 C 0 0 0 0 0 0 8.6721 -3.3631 -7.0862 C 0 0 0 0 0 0 7.6395 -2.8766 -7.8438 C 0 0 0 0 0 0 6.3474 -2.2647 -6.8628 S 0 0 0 0 0 0 7.1922 -2.6758 -5.3815 C 0 0 0 0 0 0 8.4315 -3.2218 -5.6717 C 0 0 0 0 0 0 9.3824 -3.6474 -4.5925 C 0 0 0 0 0 0 8.9993 -4.1180 -3.5212 O 0 0 0 0 0 0 10.6711 -3.3866 -4.8367 N 0 0 0 0 0 0 11.7498 -3.6687 -3.9002 C 0 0 0 0 0 0 6.6757 -2.4950 -4.1335 N 0 0 0 0 0 0 5.6038 -1.7892 -3.7395 C 0 0 0 0 0 0 4.8999 -1.1030 -4.4801 O 0 0 0 0 0 0 5.2916 -1.8488 -2.2464 C 0 0 0 0 0 0 4.0685 -1.0011 -1.8723 C 0 0 0 0 0 0 3.7810 -1.0952 -0.0823 S 0 0 0 0 0 0 4.9339 -0.4619 0.5736 O 0 0 0 0 0 0 3.4408 -2.4909 0.2281 O 0 0 0 0 0 0 2.3345 -0.0768 0.1883 C 0 0 0 0 0 0 1.0515 -0.6511 0.0974 C 0 0 0 0 0 0 -0.0886 0.1600 0.2699 C 0 0 0 0 0 0 0.0605 1.5392 0.5232 C 0 0 0 0 0 0 1.3470 2.1112 0.6031 C 0 0 0 0 0 0 2.4887 1.3022 0.4310 C 0 0 0 0 0 0 7.5633 -2.8653 -9.3358 C 0 0 0 0 0 0 8.2493 -2.7748 -12.0306 H 0 0 0 0 0 0 9.6897 -3.7812 -11.9606 H 0 0 0 0 0 0 8.1120 -4.4777 -11.6022 H 0 0 0 0 0 0 9.0130 -5.2422 -9.2554 H 0 0 0 0 0 0 10.5737 -4.6034 -9.7052 H 0 0 0 0 0 0 10.7108 -3.2576 -7.7133 H 0 0 0 0 0 0 10.2175 -4.8578 -7.2134 H 0 0 0 0 0 0 10.8933 -2.9335 -5.7090 H 0 0 0 0 0 0 11.6093 -3.1131 -2.9715 H 0 0 0 0 0 0 11.7836 -4.7324 -3.6586 H 0 0 0 0 0 0 12.7109 -3.3835 -4.3279 H 0 0 0 0 0 0 7.1830 -2.9744 -3.3990 H 0 0 0 0 0 0 6.1627 -1.5036 -1.6880 H 0 0 0 0 0 0 5.1221 -2.8875 -1.9591 H 0 0 0 0 0 0 3.1750 -1.3559 -2.3829 H 0 0 0 0 0 0 4.2172 0.0435 -2.1403 H 0 0 0 0 0 0 0.9523 -1.7095 -0.0976 H 0 0 0 0 0 0 -1.0757 -0.2756 0.2083 H 0 0 0 0 0 0 -0.8144 2.1602 0.6564 H 0 0 0 0 0 0 1.4584 3.1686 0.7966 H 0 0 0 0 0 0 3.4809 1.7269 0.4893 H 0 0 0 0 0 0 6.8013 -3.5836 -9.6411 H 0 0 0 0 0 0 7.2188 -1.8911 -9.6854 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 29 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 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 1 0 0 0 15 41 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04326494 > 2_R_29_4_1_3 > -29.7713 > 3.91442e-05 > 1 > 2_R_29_4_1_3 > 2_R_29_4_1_3 > ZINC04326494-1583 $$$$ ZINC04326525 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.7612 -2.6500 5.0859 C 0 0 0 0 0 0 2.1062 -1.9393 3.8629 N 0 0 0 0 0 0 2.8475 -2.4609 2.8795 C 0 0 0 0 0 0 3.3384 -3.5876 2.9515 O 0 0 0 0 0 0 3.1326 -1.5295 1.7379 C 0 0 0 0 0 0 2.1610 -0.6623 1.1095 C 0 0 0 0 0 0 2.7272 0.1115 0.1188 C 0 0 0 0 0 0 4.4153 -0.2423 -0.0855 S 0 0 0 0 0 0 4.3910 -1.4595 1.1684 C 0 0 0 0 0 0 5.4654 -2.2260 1.5090 N 0 0 0 0 0 0 6.7613 -2.0824 1.1887 C 0 0 0 0 0 0 7.2283 -1.1452 0.5417 O 0 0 0 0 0 0 7.6921 -3.1716 1.7154 C 0 0 0 0 0 0 9.1562 -2.9248 1.3285 C 0 0 0 0 0 0 10.2028 -4.2375 2.0190 S 0 0 0 0 0 0 10.1406 -4.1136 3.4823 O 0 0 0 0 0 0 9.7993 -5.4956 1.3753 O 0 0 0 0 0 0 11.8558 -3.8180 1.4763 C 0 0 0 0 0 0 12.3239 -4.2953 0.2364 C 0 0 0 0 0 0 13.6106 -3.9309 -0.2096 C 0 0 0 0 0 0 14.4166 -3.0861 0.5811 C 0 0 0 0 0 0 13.9394 -2.6027 1.8169 C 0 0 0 0 0 0 12.6531 -2.9657 2.2652 C 0 0 0 0 0 0 2.1088 1.1733 -0.7393 C 0 0 0 0 0 0 1.0575 2.0154 -0.0062 C 0 0 0 0 0 0 -0.3127 1.3255 0.0967 C 0 0 0 0 0 0 -0.2559 -0.1906 0.3564 C 0 0 0 0 0 0 0.6938 -0.6073 1.4908 C 0 0 0 0 0 0 1.2123 -3.5655 4.8591 H 0 0 0 0 0 0 2.6606 -2.9211 5.6412 H 0 0 0 0 0 0 1.1380 -2.0264 5.7268 H 0 0 0 0 0 0 1.8049 -0.9831 3.7567 H 0 0 0 0 0 0 5.2402 -3.0265 2.0876 H 0 0 0 0 0 0 7.6022 -3.2199 2.8015 H 0 0 0 0 0 0 7.3659 -4.1375 1.3272 H 0 0 0 0 0 0 9.2800 -2.9198 0.2469 H 0 0 0 0 0 0 9.5088 -1.9690 1.7122 H 0 0 0 0 0 0 11.6950 -4.9418 -0.3593 H 0 0 0 0 0 0 13.9784 -4.2993 -1.1567 H 0 0 0 0 0 0 15.4036 -2.8081 0.2387 H 0 0 0 0 0 0 14.5589 -1.9548 2.4206 H 0 0 0 0 0 0 12.2741 -2.6026 3.2100 H 0 0 0 0 0 0 2.8979 1.8420 -1.0860 H 0 0 0 0 0 0 1.6863 0.7293 -1.6413 H 0 0 0 0 0 0 0.9214 2.9600 -0.5344 H 0 0 0 0 0 0 1.4306 2.2822 0.9837 H 0 0 0 0 0 0 -0.8671 1.4913 -0.8281 H 0 0 0 0 0 0 -0.8932 1.8135 0.8807 H 0 0 0 0 0 0 -1.2658 -0.5164 0.6086 H 0 0 0 0 0 0 0.0012 -0.7320 -0.5554 H 0 0 0 0 0 0 0.5473 0.0514 2.3471 H 0 0 0 0 0 0 0.3674 -1.5962 1.8141 H 0 0 0 0 0 0 1 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 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 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 36 1 0 0 0 14 37 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 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 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04326525 > -26.1827 > 5.55858e-05 > 1 > ZINC04326525-1584 $$$$ ZINC04327967 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.4459 3.8244 5.4976 C 0 0 0 0 0 0 2.0506 4.4611 5.5423 C 0 0 0 0 0 0 1.3278 4.4031 4.1806 C 0 0 0 0 0 0 -0.0862 5.0103 4.1690 C 0 0 0 0 0 0 -0.5499 5.6152 5.2227 N 0 0 0 0 0 0 -1.8583 6.1095 5.1841 C 0 0 0 0 0 0 -2.3890 6.7372 6.3295 C 0 0 0 0 0 0 -3.7062 7.2359 6.3217 C 0 0 0 0 0 0 -4.5023 7.1098 5.1670 C 0 0 0 0 0 0 -3.9790 6.4849 4.0184 C 0 0 0 0 0 0 -2.6586 5.9846 4.0257 C 0 0 0 0 0 0 -2.0650 5.3233 2.8146 C 0 0 0 0 0 0 -2.7179 5.2512 1.7666 O 0 0 0 0 0 0 -0.7979 4.8325 2.9500 N 0 0 0 0 0 0 -0.1171 4.3622 1.8459 N 0 0 0 0 0 0 -0.4433 3.2991 1.1779 C 0 0 0 0 0 0 -1.2821 2.1201 1.4160 C 0 0 0 0 0 0 -1.6729 1.2131 0.5159 C 0 0 0 0 0 0 -2.4882 0.3314 1.1614 N 0 0 0 0 0 0 -2.8467 -0.5473 0.8157 H 0 0 0 0 0 0 -2.5916 0.6894 2.4984 N 0 0 0 0 0 0 -1.8469 1.8007 2.7276 C 0 0 0 0 0 0 -1.6484 2.3150 3.8263 O 0 0 0 0 0 0 -3.4189 -0.0445 3.3974 C 0 0 0 0 0 0 -4.5911 -0.6711 2.9140 C 0 0 0 0 0 0 -5.4121 -1.4198 3.7794 C 0 0 0 0 0 0 -5.0694 -1.5553 5.1393 C 0 0 0 0 0 0 -3.8994 -0.9405 5.6274 C 0 0 0 0 0 0 -3.0789 -0.1913 4.7624 C 0 0 0 0 0 0 -5.9519 -2.3590 6.0718 C 0 0 0 0 0 0 -1.3658 1.0791 -0.9617 C 0 0 0 0 0 0 3.9290 3.8805 6.4736 H 0 0 0 0 0 0 3.3916 2.7724 5.2157 H 0 0 0 0 0 0 4.0903 4.3325 4.7796 H 0 0 0 0 0 0 2.1416 5.4982 5.8693 H 0 0 0 0 0 0 1.4496 3.9522 6.2981 H 0 0 0 0 0 0 1.2601 3.3593 3.8710 H 0 0 0 0 0 0 1.9361 4.9206 3.4381 H 0 0 0 0 0 0 -1.7848 6.8339 7.2201 H 0 0 0 0 0 0 -4.1058 7.7138 7.2041 H 0 0 0 0 0 0 -5.5131 7.4913 5.1613 H 0 0 0 0 0 0 -4.5893 6.3888 3.1314 H 0 0 0 0 0 0 -0.0168 3.2317 0.1775 H 0 0 0 0 0 0 -4.8827 -0.5663 1.8798 H 0 0 0 0 0 0 -6.3085 -1.8846 3.3950 H 0 0 0 0 0 0 -3.6239 -1.0382 6.6676 H 0 0 0 0 0 0 -2.1842 0.2655 5.1599 H 0 0 0 0 0 0 -6.9914 -2.3342 5.7438 H 0 0 0 0 0 0 -5.6237 -3.3982 6.0984 H 0 0 0 0 0 0 -5.9111 -1.9595 7.0857 H 0 0 0 0 0 0 -1.8779 0.2200 -1.3960 H 0 0 0 0 0 0 -0.2944 0.9507 -1.1195 H 0 0 0 0 0 0 -1.6894 1.9715 -1.4989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 2 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04327967 > 70.3194 > 6.02516e-05 > 1 > ZINC04327967-1585 $$$$ ZINC04329403 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.8097 -1.4884 -2.0753 C 0 0 0 0 0 0 -1.8097 -0.7205 -0.7421 C 0 0 0 0 0 0 -2.9812 -1.1195 0.1733 C 0 0 0 0 0 0 -0.5125 -0.7912 -0.0580 N 0 0 0 0 0 0 0.3578 0.2180 0.1907 C 0 0 0 0 0 0 1.4389 -0.1734 0.8712 N 0 0 0 0 0 0 1.2938 -1.5231 1.0685 N 0 0 0 0 0 0 0.1306 -1.8425 0.5021 C 0 0 0 0 0 0 -0.4848 -3.4931 0.4853 S 0 0 0 0 0 0 -0.1422 -3.9080 2.2213 C 0 0 0 0 0 0 -0.7144 -5.2596 2.6270 C 0 0 0 0 0 0 -1.4701 -5.3157 3.5937 O 0 0 0 0 0 0 -0.3256 -6.2943 1.8660 N 0 0 0 0 0 0 -0.6580 -7.5895 1.9578 C 0 0 0 0 0 0 -1.4377 -8.0752 2.7765 O 0 0 0 0 0 0 -0.0341 -8.4244 0.8957 C 0 0 0 0 0 0 1.1368 -8.2282 0.2093 C 0 0 0 0 0 0 1.3086 -9.3157 -0.6893 C 0 0 0 0 0 0 0.2481 -10.1583 -0.5211 C 0 0 0 0 0 0 -0.5830 -9.6307 0.4542 N 0 0 0 0 0 0 -1.8133 -10.2654 0.9021 C 0 0 0 0 0 0 0.1794 1.6082 -0.2140 C 0 0 0 0 0 0 0.0817 1.9526 -1.5782 C 0 0 0 0 0 0 -0.0937 3.2969 -1.9623 C 0 0 0 0 0 0 -0.1683 4.3182 -0.9822 C 0 0 0 0 0 0 -0.0599 3.9648 0.3776 C 0 0 0 0 0 0 0.1162 2.6217 0.7626 C 0 0 0 0 0 0 -0.3399 5.6549 -1.2658 O 0 0 0 0 0 0 -0.4200 6.0473 -2.6281 C 0 0 0 0 0 0 -1.7228 -2.5651 -1.9332 H 0 0 0 0 0 0 -2.7353 -1.3107 -2.6241 H 0 0 0 0 0 0 -0.9867 -1.1697 -2.7159 H 0 0 0 0 0 0 -1.9886 0.3245 -0.9924 H 0 0 0 0 0 0 -2.9596 -0.5591 1.1090 H 0 0 0 0 0 0 -3.9369 -0.9071 -0.3073 H 0 0 0 0 0 0 -2.9792 -2.1801 0.4213 H 0 0 0 0 0 0 0.9335 -3.9053 2.4003 H 0 0 0 0 0 0 -0.5703 -3.1336 2.8597 H 0 0 0 0 0 0 0.2866 -6.0785 1.1013 H 0 0 0 0 0 0 1.8139 -7.3968 0.3403 H 0 0 0 0 0 0 2.1272 -9.4721 -1.3779 H 0 0 0 0 0 0 0.0130 -11.0955 -1.0068 H 0 0 0 0 0 0 -2.6430 -9.5606 0.8395 H 0 0 0 0 0 0 -2.0449 -11.1303 0.2804 H 0 0 0 0 0 0 -1.7026 -10.5976 1.9350 H 0 0 0 0 0 0 0.1454 1.1834 -2.3339 H 0 0 0 0 0 0 -0.1651 3.5196 -3.0158 H 0 0 0 0 0 0 -0.1084 4.7361 1.1326 H 0 0 0 0 0 0 0.2061 2.3673 1.8092 H 0 0 0 0 0 0 0.4901 5.7898 -3.1716 H 0 0 0 0 0 0 -1.2791 5.5935 -3.1239 H 0 0 0 0 0 0 -0.5416 7.1291 -2.6840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 37 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 39 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 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 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04329403 > 4.77758 > 8.76486e-05 > 1 > ZINC04329403-1586 $$$$ ZINC04329703 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.9050 0.6176 -0.6501 C 0 0 0 0 0 0 -7.4291 0.7866 -0.2862 C 0 0 0 0 0 0 -7.1282 2.1737 -0.2894 O 0 0 0 0 0 0 -5.8511 2.5743 0.0463 C 0 0 0 0 0 0 -4.7980 1.6779 0.3461 C 0 0 0 0 0 0 -3.5111 2.1571 0.6658 C 0 0 0 0 0 0 -3.2806 3.5500 0.7234 C 0 0 0 0 0 0 -4.3212 4.4639 0.4306 C 0 0 0 0 0 0 -5.5969 3.9640 0.0877 C 0 0 0 0 0 0 -6.5986 4.8490 -0.2161 O 0 0 0 0 0 0 -7.4467 5.1334 0.8830 C 0 0 0 0 0 0 -8.4967 6.1508 0.4345 C 0 0 0 0 0 0 -4.1723 5.8353 0.4640 O 0 0 0 0 0 0 -2.9370 6.3807 0.8995 C 0 0 0 0 0 0 -3.0618 7.9049 0.8984 C 0 0 0 0 0 0 -2.4170 1.1798 0.9786 C 0 0 0 0 0 0 -2.6752 0.1329 1.5660 O 0 0 0 0 0 0 -1.2183 1.5204 0.4853 N 0 0 0 0 0 0 0.0142 0.8524 0.6339 C 0 0 0 0 0 0 0.2732 -0.2053 1.4049 N 0 0 0 0 0 0 1.6123 -0.4710 1.2287 N 0 0 0 0 0 0 2.0664 0.4464 0.3689 C 0 0 0 0 0 0 1.0994 1.3170 -0.0355 O 0 0 0 0 0 0 3.4251 0.6073 -0.1509 C 0 0 0 0 0 0 3.7350 1.6342 -1.0729 C 0 0 0 0 0 0 5.0486 1.7775 -1.5645 C 0 0 0 0 0 0 6.0614 0.8977 -1.1396 C 0 0 0 0 0 0 5.7618 -0.1267 -0.2228 C 0 0 0 0 0 0 4.4490 -0.2714 0.2696 C 0 0 0 0 0 0 7.3211 1.0374 -1.6124 F 0 0 0 0 0 0 -9.5441 1.1295 0.0695 H 0 0 0 0 0 0 -9.1124 1.0328 -1.6365 H 0 0 0 0 0 0 -9.1870 -0.4352 -0.6617 H 0 0 0 0 0 0 -6.8092 0.2602 -1.0135 H 0 0 0 0 0 0 -7.2431 0.3571 0.6996 H 0 0 0 0 0 0 -4.9513 0.6088 0.3310 H 0 0 0 0 0 0 -2.3034 3.9068 1.0080 H 0 0 0 0 0 0 -7.9358 4.2242 1.2362 H 0 0 0 0 0 0 -6.8644 5.5384 1.7124 H 0 0 0 0 0 0 -8.0235 7.0711 0.0920 H 0 0 0 0 0 0 -9.0939 5.7544 -0.3868 H 0 0 0 0 0 0 -9.1720 6.4020 1.2521 H 0 0 0 0 0 0 -2.6995 6.0331 1.9062 H 0 0 0 0 0 0 -2.1302 6.0786 0.2303 H 0 0 0 0 0 0 -3.2924 8.2759 -0.1005 H 0 0 0 0 0 0 -3.8592 8.2302 1.5670 H 0 0 0 0 0 0 -2.1350 8.3752 1.2266 H 0 0 0 0 0 0 -1.1958 2.3576 -0.0688 H 0 0 0 0 0 0 2.9690 2.3172 -1.4095 H 0 0 0 0 0 0 5.2850 2.5615 -2.2689 H 0 0 0 0 0 0 6.5419 -0.8003 0.1007 H 0 0 0 0 0 0 4.2275 -1.0616 0.9737 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 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 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04329703 > 0.139273 > 8.46397e-05 > 1 > ZINC04329703-1587 $$$$ ZINC04330046 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.2049 3.2263 1.8897 C 0 0 0 0 0 0 -0.4926 4.1060 0.8654 C 0 0 0 0 0 0 -0.6408 5.4836 1.1333 C 0 0 0 0 0 0 -1.2796 6.3254 0.2048 C 0 0 0 0 0 0 -1.7784 5.7919 -0.9966 C 0 0 0 0 0 0 -1.6360 4.4191 -1.2718 C 0 0 0 0 0 0 -0.9840 3.5650 -0.3494 C 0 0 0 0 0 0 -0.8346 2.1676 -0.5659 N 0 0 0 0 0 0 -0.8448 1.4681 -1.7147 C 0 0 0 0 0 0 -1.0127 1.9575 -2.8289 O 0 0 0 0 0 0 -0.6356 -0.0394 -1.5894 C 0 0 0 0 0 0 0.5407 -0.5161 -0.2802 S 0 0 0 0 0 0 0.5380 -2.3139 -0.3716 C 0 0 0 0 0 0 1.4206 -3.0981 0.5002 C 0 0 0 0 0 0 1.3954 -4.4138 0.3991 C 0 0 0 0 0 0 0.5474 -5.0671 -0.5109 N 0 0 0 0 0 0 -0.2778 -4.3136 -1.3136 C 0 0 0 0 0 0 -1.0451 -4.8554 -2.1071 O 0 0 0 0 0 0 -0.2404 -2.9071 -1.2007 N 0 0 0 0 0 0 0.5940 -6.5397 -0.6232 C 0 0 0 0 0 0 1.0532 -7.0862 -1.9716 C 0 0 0 0 0 0 2.0516 -6.4447 -2.7309 C 0 0 0 0 0 0 2.4403 -7.0115 -3.9555 C 0 0 0 0 0 0 1.8182 -8.2001 -4.3721 C 0 0 0 0 0 0 0.8716 -8.8280 -3.6502 N 0 0 0 0 0 0 0.4987 -8.2777 -2.4796 C 0 0 0 0 0 0 2.3674 -5.0878 1.3341 C 0 0 0 0 0 0 3.0509 -3.8887 2.0506 C 0 0 0 0 0 0 2.3974 -2.5831 1.5180 C 0 0 0 0 0 0 1.0588 2.7189 1.4396 H 0 0 0 0 0 0 0.5741 3.8129 2.7314 H 0 0 0 0 0 0 -0.4834 2.4770 2.2814 H 0 0 0 0 0 0 -0.2645 5.9054 2.0539 H 0 0 0 0 0 0 -1.3895 7.3797 0.4149 H 0 0 0 0 0 0 -2.2743 6.4338 -1.7100 H 0 0 0 0 0 0 -2.0436 4.0415 -2.1976 H 0 0 0 0 0 0 -0.6057 1.6267 0.2519 H 0 0 0 0 0 0 -1.6023 -0.5061 -1.3988 H 0 0 0 0 0 0 -0.2781 -0.4273 -2.5442 H 0 0 0 0 0 0 1.2126 -7.0038 0.1423 H 0 0 0 0 0 0 -0.4134 -6.9124 -0.4274 H 0 0 0 0 0 0 2.5145 -5.5330 -2.3826 H 0 0 0 0 0 0 3.1979 -6.5458 -4.5674 H 0 0 0 0 0 0 2.0931 -8.6627 -5.3086 H 0 0 0 0 0 0 -0.2627 -8.8096 -1.9280 H 0 0 0 0 0 0 1.8392 -5.7262 2.0434 H 0 0 0 0 0 0 3.0896 -5.6889 0.7798 H 0 0 0 0 0 0 2.9345 -3.9671 3.1324 H 0 0 0 0 0 0 4.1224 -3.8869 1.8459 H 0 0 0 0 0 0 1.8745 -2.0383 2.3049 H 0 0 0 0 0 0 3.1275 -1.9203 1.0518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 29 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 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 26 2 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 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04330046 > -19.05 > 8.26388e-05 > 1 > ZINC04330046-1588 $$$$ ZINC04331724 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 5.9259 4.0098 1.3811 C 0 0 0 0 0 0 4.6561 4.4618 0.6853 C 0 0 0 0 0 0 4.7009 5.5537 -0.2051 C 0 0 0 0 0 0 3.5366 5.9677 -0.8759 C 0 0 0 0 0 0 2.3239 5.2882 -0.6594 C 0 0 0 0 0 0 2.2594 4.2009 0.2418 C 0 0 0 0 0 0 3.4346 3.7884 0.9218 C 0 0 0 0 0 0 3.4187 2.7341 1.8002 O 0 0 0 0 0 0 3.0674 3.0970 3.1258 C 0 0 0 0 0 0 0.9536 3.4765 0.4275 C 0 0 0 0 0 0 0.8595 2.3048 0.0617 O 0 0 0 0 0 0 -0.0872 4.1660 0.9577 N 0 0 0 0 0 0 -1.4307 3.5757 1.0521 C 0 0 0 0 0 0 -1.8635 3.4861 2.5219 C 0 0 0 0 0 0 -1.8225 4.8043 3.1537 N 0 0 0 0 0 0 -0.5048 5.4328 3.0660 C 0 0 0 0 0 0 0.0044 5.4852 1.6111 C 0 0 0 0 0 0 -2.9245 5.4621 3.5888 C 0 0 0 0 0 0 -2.8440 6.3282 4.6956 C 0 0 0 0 0 0 -3.9851 7.0140 5.1467 C 0 0 0 0 0 0 -5.2421 6.8634 4.5131 C 0 0 0 0 0 0 -5.3338 5.9878 3.3857 C 0 0 0 0 0 0 -4.1727 5.3038 2.9477 C 0 0 0 0 0 0 -6.4939 5.7970 2.7117 N 0 0 0 0 0 0 -6.7310 4.9521 1.5535 C 0 0 0 0 0 0 -6.2531 5.4008 0.1939 C 0 0 0 0 0 0 -7.7303 5.3979 0.5157 C 0 0 0 0 0 0 -6.3934 7.6338 5.0536 N 0 3 0 0 0 0 -6.1513 8.5784 5.7999 O 0 0 0 0 0 0 -7.5381 7.3030 4.7541 O 0 5 0 0 0 0 5.9279 4.3427 2.4187 H 0 0 0 0 0 0 6.0008 2.9219 1.3688 H 0 0 0 0 0 0 6.8126 4.4106 0.8899 H 0 0 0 0 0 0 5.6316 6.0717 -0.3861 H 0 0 0 0 0 0 3.5773 6.7972 -1.5672 H 0 0 0 0 0 0 1.4375 5.5978 -1.1944 H 0 0 0 0 0 0 3.1977 2.2384 3.7843 H 0 0 0 0 0 0 3.6945 3.9066 3.5011 H 0 0 0 0 0 0 2.0248 3.4081 3.1868 H 0 0 0 0 0 0 -2.1279 4.2012 0.4938 H 0 0 0 0 0 0 -1.4927 2.5853 0.5981 H 0 0 0 0 0 0 -1.1896 2.8186 3.0615 H 0 0 0 0 0 0 -2.8514 3.0316 2.6027 H 0 0 0 0 0 0 0.1914 4.8679 3.6869 H 0 0 0 0 0 0 -0.5203 6.4467 3.4666 H 0 0 0 0 0 0 1.0118 5.8990 1.6254 H 0 0 0 0 0 0 -0.6000 6.1885 1.0371 H 0 0 0 0 0 0 -1.9106 6.4619 5.2223 H 0 0 0 0 0 0 -3.8895 7.6656 6.0027 H 0 0 0 0 0 0 -4.2345 4.6585 2.0860 H 0 0 0 0 0 0 -7.3227 6.2205 3.1240 H 0 0 0 0 0 0 -6.6859 3.8913 1.7969 H 0 0 0 0 0 0 -5.7565 6.3666 0.1205 H 0 0 0 0 0 0 -5.8897 4.6366 -0.4905 H 0 0 0 0 0 0 -8.3413 4.6320 0.0414 H 0 0 0 0 0 0 -8.2139 6.3641 0.6466 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04331724 > 79.4967 > 0.000112628 > 1 > ZINC04331724-1589 $$$$ ZINC04331851 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8457 -8.3884 6.1310 C 0 0 0 0 0 0 2.6866 -7.3421 6.8805 C 0 0 0 0 0 0 3.7797 -8.0099 7.7209 C 0 0 0 0 0 0 3.3533 -6.4914 5.9536 O 0 0 0 0 0 0 2.6647 -5.4724 5.3276 C 0 0 0 0 0 0 1.3106 -5.1369 5.5739 C 0 0 0 0 0 0 0.7002 -4.0725 4.8810 C 0 0 0 0 0 0 1.4237 -3.3178 3.9313 C 0 0 0 0 0 0 2.7759 -3.6535 3.6863 C 0 0 0 0 0 0 3.3834 -4.7183 4.3799 C 0 0 0 0 0 0 0.7471 -2.1971 3.2174 C 0 0 0 0 0 0 -0.4376 -1.8991 3.3793 O 0 0 0 0 0 0 1.5641 -1.5375 2.3861 O 0 0 0 0 0 0 1.0644 -0.4491 1.6226 C 0 0 0 0 0 0 2.1939 0.0860 0.7305 C 0 0 0 0 0 0 2.8492 -0.7270 0.0762 O 0 0 0 0 0 0 2.4182 1.4271 0.6769 N 0 0 0 0 0 0 1.3186 2.3595 0.6732 C 0 0 0 0 0 0 0.0304 2.0408 0.1670 C 0 0 0 0 0 0 -1.0145 2.9832 0.2159 C 0 0 0 0 0 0 -0.7865 4.2635 0.7514 C 0 0 0 0 0 0 0.4959 4.6107 1.2121 C 0 0 0 0 0 0 1.5430 3.6696 1.1517 C 0 0 0 0 0 0 2.8321 4.0568 1.5490 N 0 0 0 0 0 0 3.9371 3.3722 1.2526 C 0 0 0 0 0 0 5.0363 3.8703 1.4809 O 0 0 0 0 0 0 3.8135 1.9765 0.5780 C 0 0 0 0 0 0 4.8845 1.0693 1.2638 C 0 0 0 0 0 0 4.1830 2.1405 -0.9127 C 0 0 0 0 0 0 1.0679 -7.9267 5.5239 H 0 0 0 0 0 0 2.4690 -8.9837 5.4633 H 0 0 0 0 0 0 1.3566 -9.0699 6.8270 H 0 0 0 0 0 0 2.0635 -6.7652 7.5643 H 0 0 0 0 0 0 4.3750 -7.2622 8.2456 H 0 0 0 0 0 0 3.3517 -8.6778 8.4685 H 0 0 0 0 0 0 4.4570 -8.5930 7.0964 H 0 0 0 0 0 0 0.7116 -5.6804 6.2870 H 0 0 0 0 0 0 -0.3349 -3.8359 5.0843 H 0 0 0 0 0 0 3.3629 -3.1039 2.9640 H 0 0 0 0 0 0 4.4167 -4.9636 4.1823 H 0 0 0 0 0 0 0.6955 0.3253 2.2978 H 0 0 0 0 0 0 0.2371 -0.7816 0.9938 H 0 0 0 0 0 0 -0.1801 1.0799 -0.2789 H 0 0 0 0 0 0 -1.9932 2.7252 -0.1641 H 0 0 0 0 0 0 -1.5893 4.9862 0.7879 H 0 0 0 0 0 0 0.6706 5.6076 1.5911 H 0 0 0 0 0 0 2.9634 4.9674 1.9597 H 0 0 0 0 0 0 5.0494 0.1327 0.7325 H 0 0 0 0 0 0 5.8667 1.5431 1.2992 H 0 0 0 0 0 0 4.6098 0.8294 2.2916 H 0 0 0 0 0 0 3.4777 2.7921 -1.4300 H 0 0 0 0 0 0 5.1772 2.5742 -1.0323 H 0 0 0 0 0 0 4.1843 1.1809 -1.4306 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 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 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04331851 > 17.4594 > 7.76088e-05 > 1 > ZINC04331851-1590 $$$$ ZINC04332674 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 12.3109 -7.3988 -2.2057 C 0 0 0 0 0 0 10.9560 -7.2825 -2.9198 C 0 0 0 0 0 0 10.6032 -8.5950 -3.6378 C 0 0 0 0 0 0 9.8475 -6.8574 -1.9423 C 0 0 0 0 0 0 8.6601 -6.5958 -2.6776 O 0 0 0 0 0 0 7.5336 -6.2088 -1.9858 C 0 0 0 0 0 0 6.3725 -5.9678 -2.7447 C 0 0 0 0 0 0 5.1733 -5.5674 -2.1243 C 0 0 0 0 0 0 5.1105 -5.3996 -0.7233 C 0 0 0 0 0 0 6.2758 -5.6406 0.0423 C 0 0 0 0 0 0 7.4750 -6.0406 -0.5806 C 0 0 0 0 0 0 3.8281 -4.9732 -0.0948 C 0 0 0 0 0 0 2.8042 -4.7187 -0.7349 O 0 0 0 0 0 0 3.9006 -4.8860 1.2524 O 0 0 0 0 0 0 2.7775 -4.4888 2.0416 C 0 0 1 0 0 0 1.8646 -4.9537 1.6627 H 0 0 0 0 0 0 3.0040 -5.0170 3.4687 C 0 0 0 0 0 0 2.5984 -2.9552 1.9981 C 0 0 0 0 0 0 2.9513 -2.2686 2.9559 O 0 0 0 0 0 0 2.0530 -2.4590 0.8740 N 0 0 0 0 0 0 1.7664 -1.1134 0.5242 C 0 0 0 0 0 0 1.5854 -0.0780 1.4704 C 0 0 0 0 0 0 1.2826 1.2294 1.0430 C 0 0 0 0 0 0 1.1485 1.5294 -0.3311 C 0 0 0 0 0 0 1.3184 0.4880 -1.2738 C 0 0 0 0 0 0 1.6201 -0.8203 -0.8472 C 0 0 0 0 0 0 0.8279 2.9268 -0.7433 C 0 0 0 0 0 0 0.6472 3.8458 0.0536 O 0 0 0 0 0 0 0.7217 3.2215 -2.2355 C 0 0 0 0 0 0 12.2870 -8.1644 -1.4294 H 0 0 0 0 0 0 13.1043 -7.6603 -2.9066 H 0 0 0 0 0 0 12.5898 -6.4558 -1.7343 H 0 0 0 0 0 0 11.0479 -6.5009 -3.6755 H 0 0 0 0 0 0 10.4881 -9.4171 -2.9308 H 0 0 0 0 0 0 9.6672 -8.5014 -4.1898 H 0 0 0 0 0 0 11.3767 -8.8747 -4.3533 H 0 0 0 0 0 0 10.1529 -5.9548 -1.4102 H 0 0 0 0 0 0 9.6774 -7.6442 -1.2054 H 0 0 0 0 0 0 6.4054 -6.0925 -3.8173 H 0 0 0 0 0 0 4.2986 -5.3902 -2.7342 H 0 0 0 0 0 0 6.2671 -5.5197 1.1161 H 0 0 0 0 0 0 8.3377 -6.2108 0.0448 H 0 0 0 0 0 0 3.9267 -4.6212 3.8951 H 0 0 0 0 0 0 2.1851 -4.7289 4.1288 H 0 0 0 0 0 0 3.0720 -6.1045 3.4780 H 0 0 0 0 0 0 1.9244 -3.1443 0.1392 H 0 0 0 0 0 0 1.6680 -0.2629 2.5313 H 0 0 0 0 0 0 1.1519 2.0071 1.7831 H 0 0 0 0 0 0 1.2210 0.6712 -2.3334 H 0 0 0 0 0 0 1.7458 -1.5980 -1.5873 H 0 0 0 0 0 0 1.6594 2.9843 -2.7369 H 0 0 0 0 0 0 -0.0816 2.6362 -2.6817 H 0 0 0 0 0 0 0.5056 4.2779 -2.3933 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04332674 > 15_S_14_18_17_16 > 3.55415 > 6.80188e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04332674-1591 $$$$ ZINC04333052 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 5.1259 6.9670 -0.0598 C 0 0 0 0 0 0 3.9941 7.8612 -0.0209 C 0 0 0 0 0 0 2.7566 7.3405 -0.0188 C 0 0 0 0 0 0 2.5212 5.9444 -0.0533 N 0 0 0 0 0 0 3.6268 5.0341 -0.0910 C 0 0 0 0 0 0 4.9518 5.6316 -0.0930 C 0 0 0 0 0 0 3.4267 3.7521 -0.1211 N 0 0 0 0 0 0 2.1290 3.2418 -0.1175 C 0 0 0 0 0 0 1.0487 4.0419 -0.0894 C 0 0 0 0 0 0 1.2247 5.4986 -0.0511 C 0 0 0 0 0 0 0.2523 6.2567 -0.0200 O 0 0 0 0 0 0 -0.2882 3.4866 -0.1118 C 0 0 0 0 0 0 -0.4739 2.1507 -0.1992 C 0 0 0 0 0 0 0.7003 1.3103 -0.2601 C 0 0 0 0 0 0 1.9623 1.8476 -0.1692 N 0 0 0 0 0 0 3.1452 0.9493 -0.1095 C 0 0 0 0 0 0 3.4584 0.3590 -1.4426 C 0 0 0 0 0 0 4.1294 0.8127 -2.5436 C 0 0 0 0 0 0 4.0655 -0.2320 -3.5064 C 0 0 0 0 0 0 3.3592 -1.2453 -2.9235 C 0 0 0 0 0 0 2.9730 -0.8959 -1.6646 O 0 0 0 0 0 0 -1.8369 1.5785 -0.2568 C 0 0 0 0 0 0 -2.0543 0.3717 -0.3658 O 0 0 0 0 0 0 -2.8509 2.4582 -0.1841 N 0 0 0 0 0 0 -4.2696 2.1128 -0.2191 C 0 0 0 0 0 0 -4.7631 2.0003 -1.6764 C 0 0 0 0 0 0 -6.2724 1.7151 -1.7377 C 0 0 0 0 0 0 -7.0742 2.7745 -0.9656 C 0 0 0 0 0 0 -6.5868 2.8864 0.4874 C 0 0 0 0 0 0 -5.0784 3.1757 0.5495 C 0 0 0 0 0 0 6.1263 7.3778 -0.0621 H 0 0 0 0 0 0 4.1404 8.9335 0.0062 H 0 0 0 0 0 0 1.8801 7.9757 0.0100 H 0 0 0 0 0 0 5.8390 5.0159 -0.1209 H 0 0 0 0 0 0 -1.1146 4.1826 -0.0698 H 0 0 0 0 0 0 -0.3977 -0.3871 -0.4318 H 0 0 0 0 0 0 4.0308 1.4493 0.2805 H 0 0 0 0 0 0 2.9469 0.1566 0.6121 H 0 0 0 0 0 0 4.6159 1.7731 -2.6481 H 0 0 0 0 0 0 4.4907 -0.2462 -4.5012 H 0 0 0 0 0 0 3.0625 -2.2330 -3.2523 H 0 0 0 0 0 0 -2.6435 3.4403 -0.0963 H 0 0 0 0 0 0 -4.4210 1.1511 0.2774 H 0 0 0 0 0 0 -4.5512 2.9239 -2.2170 H 0 0 0 0 0 0 -4.2257 1.2062 -2.1968 H 0 0 0 0 0 0 -6.4757 0.7275 -1.3209 H 0 0 0 0 0 0 -6.6039 1.6828 -2.7764 H 0 0 0 0 0 0 -8.1359 2.5235 -0.9836 H 0 0 0 0 0 0 -6.9808 3.7418 -1.4617 H 0 0 0 0 0 0 -6.8055 1.9588 1.0187 H 0 0 0 0 0 0 -7.1392 3.6724 1.0042 H 0 0 0 0 0 0 -4.7606 3.2110 1.5926 H 0 0 0 0 0 0 -4.8907 4.1667 0.1332 H 0 0 0 0 0 0 0.5655 -0.0304 -0.3998 N 0 3 0 0 0 0 1.3251 -0.6442 -0.6813 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 54 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 21 1 0 0 0 17 18 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 30 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 36 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04333052 > 68.6982 > 5.48056e-05 > 1 > ZINC04333052-1592 $$$$ ZINC04333843 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4965 -7.1812 -2.6948 C 0 0 0 0 0 0 -1.5082 -7.4872 -1.6484 N 0 0 2 0 0 0 -2.0171 -7.8188 -0.3009 C 0 0 0 0 0 0 -2.5518 -9.2637 -0.2561 C 0 0 0 0 0 0 -3.0332 -9.6271 1.1585 C 0 0 0 0 0 0 -4.0839 -8.6260 1.6690 C 0 0 0 0 0 0 -3.5555 -7.1824 1.6130 C 0 0 0 0 0 0 -3.0844 -6.8175 0.1962 C 0 0 0 0 0 0 0.0623 -6.7692 -1.7871 S 0 0 0 0 0 0 0.3782 -6.6340 -3.2162 O 0 0 0 0 0 0 0.9677 -7.4698 -0.8644 O 0 0 0 0 0 0 -0.1562 -5.1279 -1.1377 C 0 0 0 0 0 0 0.2105 -4.6910 0.1067 C 0 0 0 0 0 0 -0.1107 -3.3183 0.3255 C 0 0 0 0 0 0 -0.7140 -2.7260 -0.7571 C 0 0 0 0 0 0 -0.8958 -3.8597 -2.0752 S 0 0 0 0 0 0 -1.1783 -1.3122 -0.8863 C 0 0 0 0 0 0 -0.1450 -0.3780 -0.4703 N 0 0 0 0 0 0 -0.3779 0.8655 -0.0384 C 0 0 0 0 0 0 -1.5041 1.3534 0.0266 O 0 0 0 0 0 0 0.8446 1.6715 0.2946 C 0 0 0 0 0 0 1.9939 1.0624 0.8531 C 0 0 0 0 0 0 3.1270 1.8375 1.1709 C 0 0 0 0 0 0 3.1180 3.2267 0.9428 C 0 0 0 0 0 0 1.9730 3.8428 0.4034 C 0 0 0 0 0 0 0.8399 3.0683 0.0858 C 0 0 0 0 0 0 -2.0491 -7.3080 -3.6813 H 0 0 0 0 0 0 -3.3577 -7.8450 -2.6364 H 0 0 0 0 0 0 -2.8382 -6.1501 -2.6088 H 0 0 0 0 0 0 -1.1768 -7.7725 0.3940 H 0 0 0 0 0 0 -3.3754 -9.3931 -0.9579 H 0 0 0 0 0 0 -1.7698 -9.9581 -0.5671 H 0 0 0 0 0 0 -2.1813 -9.6432 1.8398 H 0 0 0 0 0 0 -3.4469 -10.6362 1.1616 H 0 0 0 0 0 0 -4.3711 -8.8778 2.6908 H 0 0 0 0 0 0 -4.9900 -8.7082 1.0669 H 0 0 0 0 0 0 -2.7284 -7.0670 2.3150 H 0 0 0 0 0 0 -4.3325 -6.4889 1.9366 H 0 0 0 0 0 0 -2.6843 -5.8031 0.1940 H 0 0 0 0 0 0 -3.9501 -6.8119 -0.4664 H 0 0 0 0 0 0 0.6897 -5.3132 0.8489 H 0 0 0 0 0 0 0.1071 -2.8181 1.2586 H 0 0 0 0 0 0 -2.0806 -1.1736 -0.2871 H 0 0 0 0 0 0 -1.4543 -1.0920 -1.9187 H 0 0 0 0 0 0 0.8151 -0.6676 -0.5592 H 0 0 0 0 0 0 2.0140 0.0013 1.0536 H 0 0 0 0 0 0 4.0024 1.3679 1.5962 H 0 0 0 0 0 0 3.9860 3.8214 1.1887 H 0 0 0 0 0 0 1.9606 4.9103 0.2361 H 0 0 0 0 0 0 -0.0399 3.5474 -0.3217 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 11 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 41 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC04333843 > -13.5505 > 7.45303e-05 > 1 > 2_R_9_3_1 > 2_R_9_3_1 > ZINC04333843-1593 $$$$ ZINC04335419 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.2345 1.2681 -0.0212 C 0 0 0 0 0 0 -0.6902 1.2266 1.2039 C 0 0 0 0 0 0 -1.5715 2.4806 1.2956 C 0 0 0 0 0 0 0.0966 1.0033 2.4884 C 0 0 0 0 0 0 1.0491 1.9506 2.9227 C 0 0 0 0 0 0 1.7741 1.7386 4.1114 C 0 0 0 0 0 0 1.5739 0.5840 4.8945 C 0 0 0 0 0 0 0.6078 -0.3622 4.4422 C 0 0 0 0 0 0 -0.1223 -0.1588 3.2566 C 0 0 0 0 0 0 0.5250 -1.7104 5.5737 S 0 0 0 0 0 0 1.7831 -0.9222 6.5302 C 0 0 0 0 0 0 2.2189 0.2626 6.0837 N 0 0 0 0 0 0 2.2411 -1.5176 7.7306 N 0 0 0 0 0 0 3.3335 -1.2371 8.4596 C 0 0 0 0 0 0 4.2422 -0.4792 8.1276 O 0 0 0 0 0 0 3.4535 -2.0424 9.7230 C 0 0 0 0 0 0 2.3171 -2.3231 10.5209 C 0 0 0 0 0 0 2.4516 -3.0637 11.7133 C 0 0 0 0 0 0 3.7229 -3.5164 12.1155 C 0 0 0 0 0 0 4.8608 -3.2371 11.3356 C 0 0 0 0 0 0 4.7250 -2.4934 10.1458 C 0 0 0 0 0 0 3.8946 -4.4489 13.6368 S 0 0 0 0 0 0 2.5827 -5.0118 13.9885 O 0 0 0 0 0 0 5.0816 -5.3088 13.5259 O 0 0 0 0 0 0 4.2554 -3.2225 14.8020 N 0 0 0 0 0 0 3.1723 -2.3246 15.2182 C 0 0 0 0 0 0 5.5919 -2.6169 14.7793 C 0 0 0 0 0 0 0.8209 0.3518 -0.0980 H 0 0 0 0 0 0 0.9321 2.1045 0.0253 H 0 0 0 0 0 0 -0.3390 1.3686 -0.9430 H 0 0 0 0 0 0 -1.3596 0.3755 1.0693 H 0 0 0 0 0 0 -2.2540 2.4161 2.1437 H 0 0 0 0 0 0 -0.9769 3.3861 1.4170 H 0 0 0 0 0 0 -2.1763 2.6021 0.3965 H 0 0 0 0 0 0 1.2278 2.8456 2.3439 H 0 0 0 0 0 0 2.5022 2.4636 4.4408 H 0 0 0 0 0 0 -0.8450 -0.8982 2.9457 H 0 0 0 0 0 0 1.6829 -2.2784 8.0787 H 0 0 0 0 0 0 1.3390 -1.9616 10.2370 H 0 0 0 0 0 0 1.5903 -3.2841 12.3279 H 0 0 0 0 0 0 5.8292 -3.5925 11.6577 H 0 0 0 0 0 0 5.6003 -2.2688 9.5508 H 0 0 0 0 0 0 2.2686 -2.8968 15.4328 H 0 0 0 0 0 0 3.4449 -1.7819 16.1235 H 0 0 0 0 0 0 2.9472 -1.6062 14.4296 H 0 0 0 0 0 0 5.6858 -1.9271 13.9403 H 0 0 0 0 0 0 5.7878 -2.0755 15.7050 H 0 0 0 0 0 0 6.3557 -3.3893 14.6783 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC04335419 > -11.9775 > 6.63552e-05 > 1 > ZINC04335419-1594 $$$$ ZINC04346956 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2916 1.1583 -1.4031 C 0 0 0 0 0 0 -1.1392 1.8910 -0.7471 C 0 0 0 0 0 0 -1.3513 3.1366 -0.1348 C 0 0 0 0 0 0 -0.2895 3.8327 0.4816 C 0 0 0 0 0 0 1.0220 3.2651 0.4919 C 0 0 0 0 0 0 1.2309 2.0045 -0.1464 C 0 0 0 0 0 0 0.1488 1.3325 -0.7529 C 0 0 0 0 0 0 2.5873 1.3166 -0.2069 C 0 0 0 0 0 0 2.4446 4.1370 1.2529 S 0 0 0 0 0 0 2.0167 5.3112 2.0253 O 0 0 0 0 0 0 3.3471 3.1568 1.8716 O 0 0 0 0 0 0 3.2723 4.7422 -0.1218 N 0 0 2 0 0 0 2.6391 5.7948 -0.9138 C 0 0 0 0 0 0 3.6233 6.3613 -1.9429 C 0 0 0 0 0 0 3.0146 7.4381 -2.7781 C 0 0 0 0 0 0 3.1008 8.7980 -2.5988 C 0 0 0 0 0 0 2.3990 9.5296 -3.5594 N 0 0 0 0 0 0 1.7769 8.7597 -4.4576 C 0 0 0 0 0 0 2.0281 7.0394 -4.1610 S 0 0 0 0 0 0 0.9674 9.2499 -5.5724 C 0 0 0 0 0 0 0.7943 10.6336 -5.7782 C 0 0 0 0 0 0 0.0091 11.0736 -6.8595 C 0 0 0 0 0 0 -0.5767 10.1121 -7.6987 C 0 0 0 0 0 0 -0.4216 8.7875 -7.5161 N 0 0 0 0 0 0 0.3331 8.3726 -6.4777 C 0 0 0 0 0 0 3.8389 9.5230 -1.5169 C 0 0 0 0 0 0 -0.6273 5.1783 1.1041 C 0 0 0 0 0 0 -2.3838 1.4586 -2.4471 H 0 0 0 0 0 0 -2.1393 0.0791 -1.3679 H 0 0 0 0 0 0 -3.2323 1.3794 -0.8977 H 0 0 0 0 0 0 -2.3449 3.5621 -0.1401 H 0 0 0 0 0 0 0.3056 0.3744 -1.2281 H 0 0 0 0 0 0 2.8493 0.9099 0.7706 H 0 0 0 0 0 0 2.5818 0.4858 -0.9127 H 0 0 0 0 0 0 3.3747 1.9981 -0.5241 H 0 0 0 0 0 0 3.6549 3.9756 -0.6692 H 0 0 0 0 0 0 1.7529 5.3930 -1.4071 H 0 0 0 0 0 0 2.3022 6.5905 -0.2470 H 0 0 0 0 0 0 4.5065 6.7472 -1.4319 H 0 0 0 0 0 0 3.9795 5.5630 -2.5949 H 0 0 0 0 0 0 1.2557 11.3539 -5.1181 H 0 0 0 0 0 0 -0.1412 12.1272 -7.0422 H 0 0 0 0 0 0 -1.1857 10.4142 -8.5381 H 0 0 0 0 0 0 0.4219 7.3012 -6.3809 H 0 0 0 0 0 0 4.9168 9.4292 -1.6472 H 0 0 0 0 0 0 3.5997 10.5868 -1.5106 H 0 0 0 0 0 0 3.5869 9.1258 -0.5335 H 0 0 0 0 0 0 -0.4821 5.1493 2.1844 H 0 0 0 0 0 0 -0.0102 5.9710 0.6815 H 0 0 0 0 0 0 -1.6667 5.4551 0.9276 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04346956 > -22.1595 > 6.64433e-05 > 1 > 12_S_9_13_36 > 12_S_9_13_36 > ZINC04346956-1595 $$$$ ZINC04346960 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -1.5073 -0.7990 0.3929 C 0 0 0 0 0 0 -0.1998 -0.1090 0.1575 C 0 0 0 0 0 0 1.0249 -0.6980 -0.0484 C 0 0 0 0 0 0 2.2715 0.4965 -0.3011 S 0 0 0 0 0 0 1.0685 1.7708 -0.1016 C 0 0 0 0 0 0 -0.1560 1.2866 0.1279 N 0 0 0 0 0 0 1.4119 3.1895 -0.1884 C 0 0 0 0 0 0 0.4212 4.1781 -0.0208 C 0 0 0 0 0 0 0.7833 5.5347 -0.1107 C 0 0 0 0 0 0 2.1265 5.8554 -0.3656 C 0 0 0 0 0 0 3.0846 4.9239 -0.5283 N 0 0 0 0 0 0 2.7304 3.6251 -0.4401 C 0 0 0 0 0 0 1.3472 -2.1547 -0.0929 C 0 0 0 0 0 0 1.3880 -2.7009 -1.5244 C 0 0 0 0 0 0 1.7085 -4.1277 -1.5196 N 0 0 1 0 0 0 1.4231 -5.0506 -2.9354 S 0 0 0 0 0 0 1.8033 -6.4321 -2.6113 O 0 0 0 0 0 0 0.0701 -4.7200 -3.4053 O 0 0 0 0 0 0 2.6266 -4.3813 -4.0804 C 0 0 0 0 0 0 2.2542 -3.3480 -4.9594 C 0 0 0 0 0 0 3.2103 -2.8080 -5.8410 C 0 0 0 0 0 0 4.5343 -3.2982 -5.8458 C 0 0 0 0 0 0 4.9027 -4.3462 -4.9620 C 0 0 0 0 0 0 3.9416 -4.8825 -4.0788 C 0 0 0 0 0 0 6.3210 -4.8988 -4.9276 C 0 0 0 0 0 0 7.1574 -4.5188 -6.1570 C 0 0 0 0 0 0 6.9935 -3.0350 -6.4998 C 0 0 0 0 0 0 5.5320 -2.7014 -6.8289 C 0 0 0 0 0 0 -1.6877 -1.5687 -0.3577 H 0 0 0 0 0 0 -1.5269 -1.2779 1.3716 H 0 0 0 0 0 0 -2.3434 -0.1003 0.3517 H 0 0 0 0 0 0 -0.6060 3.9056 0.1744 H 0 0 0 0 0 0 0.0462 6.3140 0.0133 H 0 0 0 0 0 0 2.4397 6.8863 -0.4411 H 0 0 0 0 0 0 3.5393 2.9239 -0.5787 H 0 0 0 0 0 0 2.3072 -2.3226 0.3963 H 0 0 0 0 0 0 0.6128 -2.7115 0.4909 H 0 0 0 0 0 0 0.4183 -2.5514 -2.0029 H 0 0 0 0 0 0 2.1266 -2.1656 -2.1225 H 0 0 0 0 0 0 2.6145 -4.3596 -1.1182 H 0 0 0 0 0 0 1.2390 -2.9783 -4.9514 H 0 0 0 0 0 0 2.9214 -2.0176 -6.5190 H 0 0 0 0 0 0 4.2009 -5.6800 -3.3974 H 0 0 0 0 0 0 6.8035 -4.5149 -4.0280 H 0 0 0 0 0 0 6.2894 -5.9844 -4.8246 H 0 0 0 0 0 0 8.2064 -4.7635 -5.9868 H 0 0 0 0 0 0 6.8354 -5.1162 -7.0112 H 0 0 0 0 0 0 7.3177 -2.4369 -5.6470 H 0 0 0 0 0 0 7.6378 -2.7576 -7.3348 H 0 0 0 0 0 0 5.4013 -1.6194 -6.8736 H 0 0 0 0 0 0 5.2867 -3.0852 -7.8201 H 0 0 0 0 0 0 1 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 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 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 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 41 1 0 0 0 21 22 1 0 0 0 21 42 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 43 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04346960 > -39.1437 > 0.000131607 > 1 > 15_S_16_14_40 > 15_S_16_14_40 > ZINC04346960-1596 $$$$ ZINC04346961 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.6086 2.5444 -2.7232 C 0 0 0 0 0 0 2.1171 2.5008 -1.3158 C 0 0 0 0 0 0 1.4432 2.0596 -0.2021 C 0 0 0 0 0 0 2.4351 2.1733 1.2290 S 0 0 0 0 0 0 3.7433 2.8375 0.2502 C 0 0 0 0 0 0 3.4144 2.9391 -1.0414 N 0 0 0 0 0 0 5.0327 3.2190 0.8247 C 0 0 0 0 0 0 6.0512 3.7519 0.0088 C 0 0 0 0 0 0 7.2811 4.1087 0.5916 C 0 0 0 0 0 0 7.4494 3.9196 1.9728 C 0 0 0 0 0 0 6.4874 3.4119 2.7657 N 0 0 0 0 0 0 5.3103 3.0728 2.2007 C 0 0 0 0 0 0 0.0555 1.5155 -0.1246 C 0 0 0 0 0 0 0.0271 -0.0169 -0.1478 C 0 0 0 0 0 0 -1.3493 -0.5056 -0.0716 N 0 0 1 0 0 0 -1.6896 -2.1282 -0.5055 S 0 0 0 0 0 0 -3.1422 -2.2977 -0.3694 O 0 0 0 0 0 0 -1.0031 -2.3937 -1.7774 O 0 0 0 0 0 0 -0.8871 -3.0538 0.7982 C 0 0 0 0 0 0 0.4322 -3.5044 0.6230 C 0 0 0 0 0 0 1.0663 -4.2127 1.6605 C 0 0 0 0 0 0 0.3813 -4.4746 2.8752 C 0 0 0 0 0 0 -0.9514 -4.0240 3.0404 C 0 0 0 0 0 0 -1.5822 -3.3096 1.9925 C 0 0 0 0 0 0 -1.5663 -4.3106 4.2415 O 0 0 0 0 0 0 -2.9362 -3.9720 4.3999 C 0 0 0 0 0 0 0.9432 -5.1584 3.9327 O 0 0 0 0 0 0 2.2659 -5.6552 3.7955 C 0 0 0 0 0 0 0.8372 3.3056 -2.8376 H 0 0 0 0 0 0 2.4053 2.7745 -3.4311 H 0 0 0 0 0 0 1.1776 1.5870 -3.0166 H 0 0 0 0 0 0 5.8972 3.8878 -1.0519 H 0 0 0 0 0 0 8.0796 4.5194 -0.0081 H 0 0 0 0 0 0 8.3804 4.1823 2.4533 H 0 0 0 0 0 0 4.5776 2.6717 2.8844 H 0 0 0 0 0 0 -0.5388 1.9059 -0.9520 H 0 0 0 0 0 0 -0.4212 1.8825 0.7850 H 0 0 0 0 0 0 0.4869 -0.3782 -1.0696 H 0 0 0 0 0 0 0.6045 -0.4276 0.6814 H 0 0 0 0 0 0 -1.8552 -0.2378 0.7701 H 0 0 0 0 0 0 0.9485 -3.3028 -0.3047 H 0 0 0 0 0 0 2.0800 -4.5453 1.4993 H 0 0 0 0 0 0 -2.5951 -2.9473 2.0742 H 0 0 0 0 0 0 -3.5581 -4.4567 3.6460 H 0 0 0 0 0 0 -3.2789 -4.3124 5.3770 H 0 0 0 0 0 0 -3.0878 -2.8928 4.3562 H 0 0 0 0 0 0 2.3418 -6.3674 2.9727 H 0 0 0 0 0 0 2.9822 -4.8467 3.6438 H 0 0 0 0 0 0 2.5489 -6.1777 4.7093 H 0 0 0 0 0 0 1 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 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 34 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 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 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04346961 > -44.3179 > 6.41119e-05 > 1 > 15_S_16_14_40 > 15_S_16_14_40 > ZINC04346961-1597 $$$$ ZINC04351387 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9581 -1.1602 -2.7431 C 0 0 0 0 0 0 3.3224 0.2281 -2.2064 C 0 0 0 0 0 0 2.1372 0.9129 -1.5544 C 0 0 0 0 0 0 1.8869 0.7392 -0.1784 C 0 0 0 0 0 0 0.7857 1.3725 0.4293 C 0 0 0 0 0 0 -0.0765 2.1941 -0.3355 C 0 0 0 0 0 0 0.1716 2.3526 -1.7154 C 0 0 0 0 0 0 1.2732 1.7192 -2.3217 C 0 0 0 0 0 0 -1.2175 2.8507 0.1964 N 0 0 0 0 0 0 -1.5082 3.1754 1.4682 C 0 0 0 0 0 0 -0.7797 2.9294 2.4288 O 0 0 0 0 0 0 -2.8536 3.9021 1.6881 C 0 0 1 0 0 0 -3.6230 3.3836 1.1120 H 0 0 0 0 0 0 -3.2978 3.8918 3.1611 C 0 0 0 0 0 0 -2.7609 5.2674 1.2771 O 0 0 0 0 0 0 -2.8377 5.6252 -0.0245 C 0 0 0 0 0 0 -2.9852 4.8120 -0.9411 O 0 0 0 0 0 0 -2.7193 7.0955 -0.2358 C 0 0 0 0 0 0 -2.5228 7.9920 0.8406 C 0 0 0 0 0 0 -2.4120 9.3765 0.6089 C 0 0 0 0 0 0 -2.4968 9.8986 -0.7037 C 0 0 0 0 0 0 -2.6940 9.0000 -1.7789 C 0 0 0 0 0 0 -2.8025 7.6157 -1.5461 C 0 0 0 0 0 0 -2.3841 11.3080 -0.9389 N 0 0 0 0 0 0 -1.6195 11.8648 -1.8938 C 0 0 0 0 0 0 -0.9027 11.2783 -2.7038 O 0 0 0 0 0 0 -1.7202 13.3819 -1.8797 C 0 0 0 0 0 0 -2.6899 13.6511 -0.7299 C 0 0 0 0 0 0 -3.0277 12.2541 -0.2337 C 0 0 0 0 0 0 -3.8100 12.0778 0.6995 O 0 0 0 0 0 0 2.6071 -1.8109 -1.9417 H 0 0 0 0 0 0 2.1679 -1.0970 -3.4917 H 0 0 0 0 0 0 3.8209 -1.6379 -3.2075 H 0 0 0 0 0 0 3.6992 0.8539 -3.0164 H 0 0 0 0 0 0 4.1340 0.1462 -1.4821 H 0 0 0 0 0 0 2.5366 0.1162 0.4189 H 0 0 0 0 0 0 0.6190 1.2075 1.4831 H 0 0 0 0 0 0 -0.4781 2.9678 -2.3213 H 0 0 0 0 0 0 1.4513 1.8538 -3.3787 H 0 0 0 0 0 0 -1.8710 3.2184 -0.4846 H 0 0 0 0 0 0 -4.2733 4.3628 3.2793 H 0 0 0 0 0 0 -3.3714 2.8727 3.5422 H 0 0 0 0 0 0 -2.5888 4.4301 3.7915 H 0 0 0 0 0 0 -2.4534 7.6313 1.8569 H 0 0 0 0 0 0 -2.2632 10.0332 1.4546 H 0 0 0 0 0 0 -2.7603 9.3622 -2.7952 H 0 0 0 0 0 0 -2.9501 6.9512 -2.3860 H 0 0 0 0 0 0 -2.1035 13.7420 -2.8345 H 0 0 0 0 0 0 -0.7388 13.8220 -1.7022 H 0 0 0 0 0 0 -3.5940 14.1600 -1.0643 H 0 0 0 0 0 0 -2.2298 14.2325 0.0691 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 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 M END > ZINC04351387 > 12_R_15_10_14_13 > 8.27815 > 0.000108189 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC04351387-1598 $$$$ ZINC04351804 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.1044 0.1791 -0.9189 C 0 0 0 0 0 0 3.3272 -1.0631 -0.4588 C 0 0 0 0 0 0 2.5501 -0.8761 0.8606 C 0 0 1 0 0 0 3.2548 -0.5339 1.6160 H 0 0 0 0 0 0 1.4953 0.2448 0.7745 C 0 0 0 0 0 0 1.9438 -2.2130 1.3100 C 0 0 0 0 0 0 0.7451 -2.6510 0.6992 C 0 0 0 0 0 0 0.1448 -3.8672 1.0662 C 0 0 0 0 0 0 0.7457 -4.6719 2.0461 C 0 0 0 0 0 0 1.9472 -4.2632 2.6508 C 0 0 0 0 0 0 2.5628 -3.0356 2.2959 C 0 0 0 0 0 0 3.8031 -2.6119 2.8590 N 0 0 0 0 0 0 4.5345 -3.1133 3.8723 C 0 0 0 0 0 0 4.1903 -4.0611 4.5765 O 0 0 0 0 0 0 5.8734 -2.3972 4.1624 C 0 0 1 0 0 0 5.6635 -1.3385 4.3294 H 0 0 0 0 0 0 6.5741 -2.9281 5.4256 C 0 0 0 0 0 0 6.7800 -2.5708 3.0707 O 0 0 0 0 0 0 6.7314 -1.7758 1.9803 C 0 0 0 0 0 0 5.9135 -0.8622 1.8524 O 0 0 0 0 0 0 7.7412 -2.1303 0.9447 C 0 0 0 0 0 0 8.6581 -3.1916 1.1266 C 0 0 0 0 0 0 9.5963 -3.5068 0.1249 C 0 0 0 0 0 0 9.6413 -2.7679 -1.0814 C 0 0 0 0 0 0 8.7236 -1.7056 -1.2602 C 0 0 0 0 0 0 7.7850 -1.3927 -0.2587 C 0 0 0 0 0 0 10.5956 -3.0898 -2.1013 N 0 0 0 0 0 0 10.3073 -3.2038 -3.4091 C 0 0 0 0 0 0 9.2066 -3.0596 -3.9397 O 0 0 0 0 0 0 11.5400 -3.5555 -4.2269 C 0 0 0 0 0 0 12.6404 -3.6402 -3.1703 C 0 0 0 0 0 0 11.9012 -3.3205 -1.8806 C 0 0 0 0 0 0 12.4866 -3.2844 -0.7990 O 0 0 0 0 0 0 4.7671 0.5482 -0.1361 H 0 0 0 0 0 0 4.7189 -0.0531 -1.7891 H 0 0 0 0 0 0 3.4345 0.9906 -1.2023 H 0 0 0 0 0 0 2.6481 -1.3816 -1.2508 H 0 0 0 0 0 0 4.0402 -1.8793 -0.3310 H 0 0 0 0 0 0 0.9258 0.3131 1.7019 H 0 0 0 0 0 0 1.9632 1.2163 0.6169 H 0 0 0 0 0 0 0.7905 0.0918 -0.0419 H 0 0 0 0 0 0 0.2723 -2.0578 -0.0684 H 0 0 0 0 0 0 -0.7726 -4.1847 0.5919 H 0 0 0 0 0 0 0.2933 -5.6109 2.3294 H 0 0 0 0 0 0 2.3788 -4.9300 3.3800 H 0 0 0 0 0 0 4.2250 -1.8095 2.4093 H 0 0 0 0 0 0 6.8276 -3.9840 5.3226 H 0 0 0 0 0 0 7.4958 -2.3809 5.6218 H 0 0 0 0 0 0 5.9340 -2.8258 6.3026 H 0 0 0 0 0 0 8.6541 -3.7781 2.0343 H 0 0 0 0 0 0 10.2831 -4.3237 0.2965 H 0 0 0 0 0 0 8.7264 -1.1214 -2.1697 H 0 0 0 0 0 0 7.0929 -0.5788 -0.4230 H 0 0 0 0 0 0 11.7362 -2.7772 -4.9644 H 0 0 0 0 0 0 11.3905 -4.5040 -4.7428 H 0 0 0 0 0 0 13.4320 -2.9103 -3.3407 H 0 0 0 0 0 0 13.0812 -4.6355 -3.1138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 2 0 0 0 M END > ZINC04351804 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 11.0564 > 0.000100015 > 1 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > ZINC04351804-1599 $$$$ ZINC04354596 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.3984 4.3956 3.1663 C 0 0 0 0 0 0 4.2760 5.0264 2.2428 O 0 0 0 0 0 0 5.1165 6.0266 2.6964 C 0 0 0 0 0 0 5.3156 6.2761 4.0796 C 0 0 0 0 0 0 6.2179 7.2645 4.5175 C 0 0 0 0 0 0 6.9482 8.0218 3.5853 C 0 0 0 0 0 0 6.7717 7.7953 2.2086 C 0 0 0 0 0 0 5.8531 6.8160 1.7648 C 0 0 0 0 0 0 5.7167 6.6183 0.2963 C 0 0 0 0 0 0 6.8273 6.8162 -0.6240 C 0 0 0 0 0 0 6.6329 6.6222 -1.9484 C 0 0 0 0 0 0 5.3371 6.2223 -2.4913 C 0 0 0 0 0 0 5.1387 6.0374 -3.6879 O 0 0 0 0 0 0 4.3714 6.0623 -1.5416 N 0 0 0 0 0 0 4.5591 6.2916 -0.1841 N 0 0 0 0 0 0 2.9918 5.7026 -1.9275 C 0 0 0 0 0 0 2.5412 4.2931 -1.5058 C 0 0 0 0 0 0 1.5037 3.8388 -1.9835 O 0 0 0 0 0 0 3.3238 3.6368 -0.6300 N 0 0 0 0 0 0 3.1972 2.3485 -0.0459 C 0 0 0 0 0 0 4.2521 1.9253 0.7894 C 0 0 0 0 0 0 4.2035 0.6710 1.4269 C 0 0 0 0 0 0 3.1053 -0.1910 1.2269 C 0 0 0 0 0 0 2.0354 0.2414 0.4119 C 0 0 0 0 0 0 2.0818 1.4960 -0.2268 C 0 0 0 0 0 0 3.0623 -1.5147 1.9408 C 0 0 0 0 0 0 3.2749 -1.5490 3.1528 O 0 0 0 0 0 0 2.8229 -2.6311 1.2149 N 0 0 0 0 0 0 2.7692 -2.7383 -0.2452 C 0 0 0 0 0 0 2.9602 -4.2232 -0.5574 C 0 0 0 0 0 0 2.4269 -4.9281 0.6826 C 0 0 0 0 0 0 2.7446 -3.9589 1.8232 C 0 0 0 0 0 0 2.7897 5.1231 3.7051 H 0 0 0 0 0 0 2.7173 3.7388 2.6253 H 0 0 0 0 0 0 3.9482 3.7807 3.8799 H 0 0 0 0 0 0 4.7951 5.7090 4.8359 H 0 0 0 0 0 0 6.3549 7.4363 5.5757 H 0 0 0 0 0 0 7.6414 8.7780 3.9261 H 0 0 0 0 0 0 7.3291 8.3979 1.5066 H 0 0 0 0 0 0 7.8027 7.0922 -0.2543 H 0 0 0 0 0 0 7.4540 6.7571 -2.6363 H 0 0 0 0 0 0 2.8189 5.7999 -3.0007 H 0 0 0 0 0 0 2.3083 6.4159 -1.4664 H 0 0 0 0 0 0 4.1144 4.1867 -0.3227 H 0 0 0 0 0 0 5.1056 2.5663 0.9586 H 0 0 0 0 0 0 5.0136 0.3660 2.0747 H 0 0 0 0 0 0 1.1626 -0.3812 0.2809 H 0 0 0 0 0 0 1.2406 1.7834 -0.8387 H 0 0 0 0 0 0 1.7907 -2.4093 -0.5958 H 0 0 0 0 0 0 3.5301 -2.1285 -0.7359 H 0 0 0 0 0 0 4.0231 -4.4408 -0.6745 H 0 0 0 0 0 0 2.4543 -4.5326 -1.4728 H 0 0 0 0 0 0 2.8658 -5.9154 0.8318 H 0 0 0 0 0 0 1.3463 -5.0537 0.5974 H 0 0 0 0 0 0 3.7083 -4.1993 2.2757 H 0 0 0 0 0 0 1.9884 -3.9968 2.6092 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 32 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04354596 > 69.0793 > 0.000106638 > 1 > ZINC04354596-1600 $$$$ ZINC04356248 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -2.9072 3.2748 0.1106 C 0 0 0 0 0 0 -1.9168 2.1398 -0.1845 C 0 0 0 0 0 0 -1.1971 1.7184 1.0121 N 0 0 0 0 0 0 -0.1347 2.2964 1.6191 C 0 0 0 0 0 0 0.2476 1.6482 2.7236 N 0 0 0 0 0 0 -0.6019 0.5764 2.8495 N 0 0 0 0 0 0 -1.4402 0.6631 1.8174 C 0 0 0 0 0 0 -2.7626 -0.4684 1.5163 S 0 0 0 0 0 0 -2.5666 -1.5481 2.9798 C 0 0 0 0 0 0 -3.5864 -2.6828 3.0843 C 0 0 0 0 0 0 -3.5283 -3.4384 4.0505 O 0 0 0 0 0 0 -4.4866 -2.7665 2.0890 N 0 0 0 0 0 0 -5.5474 -3.6823 1.8835 C 0 0 0 0 0 0 -5.8310 -4.6897 2.7190 N 0 0 0 0 0 0 -6.9219 -5.4054 2.2431 C 0 0 0 0 0 0 -7.5176 -6.5326 2.8435 C 0 0 0 0 0 0 -8.6270 -7.1743 2.2588 C 0 0 0 0 0 0 -9.1732 -6.6953 1.0421 C 0 0 0 0 0 0 -8.5897 -5.5704 0.4295 C 0 0 0 0 0 0 -7.4819 -4.9355 1.0203 C 0 0 0 0 0 0 -6.5812 -3.5285 0.4596 S 0 0 0 0 0 0 -10.2529 -7.2574 0.4002 O 0 0 0 0 0 0 -10.8675 -8.3946 0.9893 C 0 0 0 0 0 0 0.5390 3.5113 1.1725 C 0 0 0 0 0 0 1.0474 3.7471 -0.1346 C 0 0 0 0 0 0 1.5869 5.0024 -0.0859 C 0 0 0 0 0 0 1.4481 5.5453 1.1586 O 0 0 0 0 0 0 0.8101 4.6175 1.9285 C 0 0 0 0 0 0 0.5595 4.9933 3.3501 C 0 0 0 0 0 0 -3.6508 2.9693 0.8477 H 0 0 0 0 0 0 -2.3967 4.1585 0.4957 H 0 0 0 0 0 0 -3.4400 3.5702 -0.7937 H 0 0 0 0 0 0 -2.4431 1.2864 -0.6115 H 0 0 0 0 0 0 -1.2004 2.4508 -0.9424 H 0 0 0 0 0 0 -1.5689 -1.9888 2.9715 H 0 0 0 0 0 0 -2.6398 -0.9438 3.8849 H 0 0 0 0 0 0 -4.3783 -2.0548 1.3819 H 0 0 0 0 0 0 -7.1025 -6.8981 3.7700 H 0 0 0 0 0 0 -9.0413 -8.0333 2.7643 H 0 0 0 0 0 0 -8.9967 -5.1963 -0.4973 H 0 0 0 0 0 0 -10.1705 -9.2302 1.0656 H 0 0 0 0 0 0 -11.2677 -8.1647 1.9777 H 0 0 0 0 0 0 -11.7003 -8.7172 0.3644 H 0 0 0 0 0 0 1.0335 3.0889 -0.9902 H 0 0 0 0 0 0 2.0917 5.6314 -0.8054 H 0 0 0 0 0 0 1.0826 4.3139 4.0236 H 0 0 0 0 0 0 0.9040 6.0065 3.5575 H 0 0 0 0 0 0 -0.5043 4.9422 3.5814 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 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 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 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 40 1 0 0 0 20 21 1 0 0 0 22 23 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 28 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 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 > ZINC04356248 > -11.5509 > 0.000100825 > 1 > ZINC04356248-1601 $$$$ ZINC04360888 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6075 3.4083 1.1213 C 0 0 0 0 0 0 0.5413 3.5495 0.0194 C 0 0 0 0 0 0 -0.8694 3.4861 0.5945 C 0 0 0 0 0 0 -1.3361 4.3093 1.3808 O 0 0 0 0 0 0 -1.4814 2.4093 0.1010 N 0 0 0 0 0 0 -0.6818 1.7236 -0.7245 C 0 0 0 0 0 0 -0.9628 0.6847 -1.3152 O 0 0 0 0 0 0 0.4894 2.3604 -0.8112 N 0 0 0 0 0 0 -2.8128 1.9628 0.5076 C 0 0 0 0 0 0 -2.7256 1.0002 1.6933 C 0 0 0 0 0 0 -1.6618 0.7461 2.2619 O 0 0 0 0 0 0 -3.9125 0.4891 2.0119 O 0 0 0 0 0 0 -3.9995 -0.4139 3.1001 C 0 0 0 0 0 0 -5.3903 -0.9522 3.2388 C 0 0 0 0 0 0 -6.1232 -1.5908 2.2708 C 0 0 0 0 0 0 -7.7008 -2.0508 2.8474 S 0 0 0 0 0 0 -7.3060 -1.3478 4.4198 C 0 0 0 0 0 0 -6.0747 -0.8243 4.4504 N 0 0 0 0 0 0 -8.2492 -1.3532 5.5428 C 0 0 0 0 0 0 -7.9051 -0.7022 6.7457 C 0 0 0 0 0 0 -8.7932 -0.6938 7.8360 C 0 0 0 0 0 0 -10.0499 -1.3399 7.7455 C 0 0 0 0 0 0 -10.4066 -1.9967 6.5456 C 0 0 0 0 0 0 -9.5030 -1.9985 5.4530 C 0 0 0 0 0 0 -11.6429 -2.6098 6.5147 O 0 0 0 0 0 0 -12.0435 -3.2771 5.3279 C 0 0 0 0 0 0 -10.9681 -1.3707 8.7748 O 0 0 0 0 0 0 -10.6424 -0.7190 9.9928 C 0 0 0 0 0 0 0.7533 4.8137 -0.8339 C 0 0 0 0 0 0 2.6055 3.2900 0.6993 H 0 0 0 0 0 0 1.6232 4.2899 1.7640 H 0 0 0 0 0 0 1.4137 2.5462 1.7623 H 0 0 0 0 0 0 1.2580 2.0199 -1.3659 H 0 0 0 0 0 0 -3.4276 2.8190 0.7868 H 0 0 0 0 0 0 -3.3081 1.4634 -0.3255 H 0 0 0 0 0 0 -3.2974 -1.2354 2.9498 H 0 0 0 0 0 0 -3.6948 0.0974 4.0146 H 0 0 0 0 0 0 -5.8290 -1.8070 1.2548 H 0 0 0 0 0 0 -6.9513 -0.2021 6.8367 H 0 0 0 0 0 0 -8.4835 -0.1819 8.7335 H 0 0 0 0 0 0 -9.7660 -2.4983 4.5361 H 0 0 0 0 0 0 -13.0378 -3.6992 5.4727 H 0 0 0 0 0 0 -12.0978 -2.5899 4.4826 H 0 0 0 0 0 0 -11.3692 -4.0996 5.0857 H 0 0 0 0 0 0 -9.7551 -1.1551 10.4536 H 0 0 0 0 0 0 -10.4865 0.3502 9.8438 H 0 0 0 0 0 0 -11.4685 -0.8363 10.6940 H 0 0 0 0 0 0 -0.0377 4.9400 -1.5748 H 0 0 0 0 0 0 0.7569 5.7085 -0.2095 H 0 0 0 0 0 0 1.7040 4.7803 -1.3662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 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 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 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 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 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 27 1 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 42 1 0 0 0 26 43 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC04360888 > -25.7891 > 9.05156e-05 > 1 > ZINC04360888-1602 $$$$ ZINC04361044 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9366 -1.7560 5.5228 C 0 0 0 0 0 0 -1.4558 -1.3501 4.1451 C 0 0 0 0 0 0 -0.3123 -1.9564 3.5871 C 0 0 0 0 0 0 0.1373 -1.5749 2.3085 C 0 0 0 0 0 0 -0.5555 -0.5892 1.5730 C 0 0 0 0 0 0 -1.6907 0.0289 2.1440 C 0 0 0 0 0 0 -2.1413 -0.3531 3.4221 C 0 0 0 0 0 0 -0.0516 -0.1785 0.1907 C 0 0 1 0 0 0 0.7495 -0.8544 -0.1102 H 0 0 0 0 0 0 -1.1453 -0.2911 -0.8936 C 0 0 0 0 0 0 -1.6784 0.7365 -1.3228 O 0 0 0 0 0 0 -1.5331 -1.6510 -1.3858 C 0 0 0 0 0 0 -0.9111 -2.8402 -0.9309 C 0 0 0 0 0 0 -1.3122 -4.0958 -1.4274 C 0 0 0 0 0 0 -2.3396 -4.1851 -2.3864 C 0 0 0 0 0 0 -2.9620 -3.0101 -2.8495 C 0 0 0 0 0 0 -2.5613 -1.7551 -2.3523 C 0 0 0 0 0 0 -2.7680 -5.5357 -2.9215 C 0 0 0 0 0 0 0.4528 1.1541 0.2149 O 0 0 0 0 0 0 1.7339 1.3753 0.5061 C 0 0 0 0 0 0 2.5719 0.5062 0.7577 O 0 0 0 0 0 0 2.0756 2.8659 0.4942 C 0 0 0 0 0 0 3.4878 3.0789 0.8066 N 0 0 0 0 0 0 3.9666 3.2250 2.0423 C 0 0 0 0 0 0 3.3193 3.2904 3.0866 O 0 0 0 0 0 0 5.4876 3.3012 1.9682 C 0 0 0 0 0 0 5.6400 3.1774 0.5303 N 0 0 0 0 0 0 4.4709 3.0347 -0.1004 C 0 0 0 0 0 0 4.3406 2.8916 -1.3124 O 0 0 0 0 0 0 6.1487 2.1176 2.6983 C 0 0 0 0 0 0 6.0158 4.6586 2.4676 C 0 0 0 0 0 0 -1.4662 -1.1324 6.2834 H 0 0 0 0 0 0 -3.0180 -1.6438 5.6067 H 0 0 0 0 0 0 -1.6901 -2.7975 5.7309 H 0 0 0 0 0 0 0.2289 -2.7109 4.1401 H 0 0 0 0 0 0 1.0251 -2.0347 1.8982 H 0 0 0 0 0 0 -2.2182 0.8021 1.6024 H 0 0 0 0 0 0 -3.0119 0.1270 3.8457 H 0 0 0 0 0 0 -0.1213 -2.8231 -0.1969 H 0 0 0 0 0 0 -0.8264 -4.9917 -1.0676 H 0 0 0 0 0 0 -3.7492 -3.0635 -3.5879 H 0 0 0 0 0 0 -3.0528 -0.8650 -2.7211 H 0 0 0 0 0 0 -2.1791 -5.7954 -3.8014 H 0 0 0 0 0 0 -2.6283 -6.3145 -2.1713 H 0 0 0 0 0 0 -3.8214 -5.5265 -3.2033 H 0 0 0 0 0 0 1.8436 3.2785 -0.4881 H 0 0 0 0 0 0 1.4478 3.3824 1.2210 H 0 0 0 0 0 0 6.5254 3.1616 0.0508 H 0 0 0 0 0 0 7.2216 2.0804 2.5098 H 0 0 0 0 0 0 6.0054 2.1958 3.7771 H 0 0 0 0 0 0 5.7231 1.1622 2.3855 H 0 0 0 0 0 0 5.5023 5.4941 1.9890 H 0 0 0 0 0 0 5.8675 4.7620 3.5437 H 0 0 0 0 0 0 7.0824 4.7682 2.2704 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 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 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 43 1 0 0 0 18 44 1 0 0 0 18 45 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 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04361044 > 8_S_19_10_5_9 > -5.00395 > 0.000109733 > 1 > 8_S_19_10_5_9 > 8_S_19_10_5_9 > ZINC04361044-1603 $$$$ ZINC04362936 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.4731 7.7312 4.6092 C 0 0 0 0 0 0 -2.4984 7.0680 3.8217 O 0 0 0 0 0 0 -3.0006 5.8949 3.2048 C 0 0 0 0 0 0 -1.8807 5.2540 2.3823 C 0 0 0 0 0 0 -2.4472 3.7391 1.5599 S 0 0 0 0 0 0 -0.9272 3.2103 0.6833 C 0 0 0 0 0 0 0.2003 3.8749 0.7320 N 0 0 0 0 0 0 1.2728 3.3677 -0.0083 C 0 0 0 0 0 0 2.6104 3.8558 -0.1619 C 0 0 0 0 0 0 3.3508 4.9550 0.3263 C 0 0 0 0 0 0 4.7003 5.1406 -0.0407 C 0 0 0 0 0 0 5.3362 4.2276 -0.9055 C 0 0 0 0 0 0 4.6244 3.1220 -1.4091 C 0 0 0 0 0 0 3.2798 2.9400 -1.0415 C 0 0 0 0 0 0 2.3464 1.9659 -1.3733 N 0 0 0 0 0 0 2.4628 1.1610 -1.9716 H 0 0 0 0 0 0 1.1505 2.2425 -0.7431 C 0 0 0 0 0 0 -0.0849 1.4718 -0.8185 C 0 0 0 0 0 0 -0.1358 0.4505 -1.5091 O 0 0 0 0 0 0 -1.1070 1.9941 -0.0736 N 0 0 0 0 0 0 -2.3368 1.2702 -0.0554 C 0 0 0 0 0 0 -3.2659 1.4263 -1.1041 C 0 0 0 0 0 0 -4.4819 0.7210 -1.0770 C 0 0 0 0 0 0 -4.7879 -0.1514 -0.0026 C 0 0 0 0 0 0 -3.8563 -0.3156 1.0490 C 0 0 0 0 0 0 -2.6315 0.3969 1.0143 C 0 0 0 0 0 0 -4.2082 -1.1767 2.0682 O 0 0 0 0 0 0 -3.2733 -1.4137 3.1093 C 0 0 0 0 0 0 -5.9638 -0.8677 0.0860 O 0 0 0 0 0 0 -6.9009 -0.7661 -0.9749 C 0 0 0 0 0 0 -3.0362 8.6230 5.0588 H 0 0 0 0 0 0 -4.3251 8.0439 4.0039 H 0 0 0 0 0 0 -3.8329 7.0908 5.4157 H 0 0 0 0 0 0 -3.8452 6.1421 2.5593 H 0 0 0 0 0 0 -3.3563 5.1950 3.9628 H 0 0 0 0 0 0 -1.0347 5.0152 3.0276 H 0 0 0 0 0 0 -1.5222 5.9567 1.6293 H 0 0 0 0 0 0 2.8654 5.6554 0.9889 H 0 0 0 0 0 0 5.2502 5.9885 0.3439 H 0 0 0 0 0 0 6.3708 4.3772 -1.1818 H 0 0 0 0 0 0 5.1097 2.4217 -2.0717 H 0 0 0 0 0 0 -3.0505 2.0848 -1.9336 H 0 0 0 0 0 0 -5.1667 0.8673 -1.8973 H 0 0 0 0 0 0 -1.9033 0.2904 1.8030 H 0 0 0 0 0 0 -3.6933 -2.1346 3.8106 H 0 0 0 0 0 0 -2.3436 -1.8335 2.7230 H 0 0 0 0 0 0 -3.0569 -0.5009 3.6658 H 0 0 0 0 0 0 -7.2721 0.2538 -1.0826 H 0 0 0 0 0 0 -6.4705 -1.0984 -1.9206 H 0 0 0 0 0 0 -7.7563 -1.4064 -0.7599 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 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 26 2 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04362936 > 43.6709 > 7.67477e-05 > 1 > ZINC04362936-1604 $$$$ ZINC04367449 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 2.8286 4.8890 -4.3696 C 0 0 0 0 0 0 1.7433 4.3002 -3.4918 C 0 0 0 0 0 0 2.0752 3.6957 -2.2634 C 0 0 0 0 0 0 1.0663 3.1600 -1.4396 C 0 0 0 0 0 0 -0.2934 3.2195 -1.8355 C 0 0 0 0 0 0 -0.6109 3.8015 -3.0864 C 0 0 0 0 0 0 0.3959 4.3549 -3.8985 C 0 0 0 0 0 0 -1.9143 3.8502 -3.5037 O 0 0 0 0 0 0 -2.7101 2.7424 -3.0845 C 0 0 0 0 0 0 -2.5564 2.4443 -1.5824 C 0 0 0 0 0 0 -3.5021 1.9040 -1.0104 O 0 0 0 0 0 0 -1.3574 2.7315 -1.0027 N 0 0 0 0 0 0 -1.0703 2.5781 0.4456 C 0 0 0 0 0 0 -2.2530 2.6731 1.3635 C 0 0 0 0 0 0 -2.6856 1.6551 2.1135 N 0 0 0 0 0 0 -3.8050 1.9976 2.8887 C 0 0 0 0 0 0 -4.1756 3.3107 2.7490 C 0 0 0 0 0 0 -3.1615 4.1615 1.6181 S 0 0 0 0 0 0 -4.5083 1.0277 3.7753 C 0 0 0 0 0 0 -5.4291 1.3442 4.5277 O 0 0 0 0 0 0 -4.0522 -0.2216 3.6557 N 0 0 0 0 0 0 -4.5443 -1.3820 4.3921 C 0 0 0 0 0 0 -5.8737 -1.9095 3.8254 C 0 0 0 0 0 0 -6.3793 -3.1169 4.5921 C 0 0 0 0 0 0 -7.4136 -2.9942 5.5385 C 0 0 0 0 0 0 -7.8385 -4.1447 6.2247 C 0 0 0 0 0 0 -7.2116 -5.3691 5.9385 C 0 0 0 0 0 0 -6.1855 -5.3902 4.9786 C 0 0 0 0 0 0 -5.7724 -4.2897 4.3191 N 0 0 0 0 0 0 3.0002 5.9330 -4.1064 H 0 0 0 0 0 0 3.7661 4.3453 -4.2488 H 0 0 0 0 0 0 2.5473 4.8422 -5.4221 H 0 0 0 0 0 0 3.1067 3.6451 -1.9445 H 0 0 0 0 0 0 1.3649 2.7035 -0.5079 H 0 0 0 0 0 0 0.1268 4.8121 -4.8398 H 0 0 0 0 0 0 -3.7555 2.9572 -3.3073 H 0 0 0 0 0 0 -2.4343 1.8551 -3.6554 H 0 0 0 0 0 0 -0.5812 1.6165 0.6035 H 0 0 0 0 0 0 -0.3757 3.3510 0.7738 H 0 0 0 0 0 0 -4.9969 3.8073 3.2445 H 0 0 0 0 0 0 -3.2973 -0.3279 2.9906 H 0 0 0 0 0 0 -3.7891 -2.1674 4.3492 H 0 0 0 0 0 0 -4.6653 -1.1242 5.4459 H 0 0 0 0 0 0 -6.6343 -1.1283 3.8518 H 0 0 0 0 0 0 -5.7534 -2.1868 2.7775 H 0 0 0 0 0 0 -7.8731 -2.0363 5.7373 H 0 0 0 0 0 0 -8.6302 -4.0884 6.9574 H 0 0 0 0 0 0 -7.5086 -6.2761 6.4430 H 0 0 0 0 0 0 -5.6814 -6.3138 4.7351 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 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 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 40 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 M END > ZINC04367449 > -23.8133 > 0.000117086 > 1 > ZINC04367449-1605 $$$$ ZINC04368887 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4676 6.0532 0.9234 C 0 0 0 0 0 0 -4.7985 4.9114 0.1586 C 0 0 0 0 0 0 -5.5285 4.1811 -0.5121 O 0 0 0 0 0 0 -3.3255 4.7219 0.2676 C 0 0 0 0 0 0 -2.7567 3.4954 0.4865 C 0 0 0 0 0 0 -3.3701 2.1731 0.7680 C 0 0 0 0 0 0 -4.6869 1.7285 1.0239 C 0 0 0 0 0 0 -4.9079 0.3544 1.2713 C 0 0 0 0 0 0 -3.8313 -0.5626 1.2811 C 0 0 0 0 0 0 -2.5131 -0.1123 1.0569 C 0 0 0 0 0 0 -2.3235 1.2603 0.8122 C 0 0 0 0 0 0 -1.0953 2.0278 0.5957 C 0 0 0 0 0 0 -1.3676 3.2816 0.4488 N 0 0 0 0 0 0 0.1470 1.4042 0.6220 N 0 0 0 0 0 0 1.3148 1.8821 0.1621 C 0 0 0 0 0 0 1.4964 2.9875 -0.3451 O 0 0 0 0 0 0 2.4725 0.9470 0.3651 C 0 0 0 0 0 0 2.3285 -0.4485 0.1934 C 0 0 0 0 0 0 3.4282 -1.3094 0.3800 C 0 0 0 0 0 0 4.7006 -0.7969 0.7330 C 0 0 0 0 0 0 4.8379 0.6029 0.8833 C 0 0 0 0 0 0 3.7406 1.4649 0.6960 C 0 0 0 0 0 0 5.9265 -1.7043 0.9440 C 0 0 0 0 0 0 6.4623 -1.5218 2.3778 C 0 0 0 0 0 0 5.6073 -3.2027 0.7501 C 0 0 0 0 0 0 7.0273 -1.3249 -0.0660 C 0 0 0 0 0 0 -2.5001 5.9713 0.1570 C 0 0 0 0 0 0 -1.4336 6.1624 0.7458 O 0 0 0 0 0 0 -3.0404 6.8995 -0.6670 O 0 0 0 0 0 0 -2.3358 8.1055 -0.9103 C 0 0 0 0 0 0 -5.5439 6.9365 0.2897 H 0 0 0 0 0 0 -6.4724 5.7612 1.2277 H 0 0 0 0 0 0 -4.8979 6.3088 1.8166 H 0 0 0 0 0 0 -5.5308 2.3974 1.0506 H 0 0 0 0 0 0 -5.9126 0.0031 1.4589 H 0 0 0 0 0 0 -4.0198 -1.6094 1.4729 H 0 0 0 0 0 0 -1.6831 -0.8019 1.0803 H 0 0 0 0 0 0 0.1950 0.4765 1.0023 H 0 0 0 0 0 0 1.3803 -0.8736 -0.1006 H 0 0 0 0 0 0 3.2679 -2.3663 0.2358 H 0 0 0 0 0 0 5.7942 1.0334 1.1406 H 0 0 0 0 0 0 3.8712 2.5327 0.8082 H 0 0 0 0 0 0 5.6972 -1.7635 3.1164 H 0 0 0 0 0 0 7.3190 -2.1688 2.5691 H 0 0 0 0 0 0 6.7869 -0.4991 2.5689 H 0 0 0 0 0 0 5.2545 -3.4122 -0.2605 H 0 0 0 0 0 0 6.4924 -3.8194 0.9099 H 0 0 0 0 0 0 4.8490 -3.5477 1.4538 H 0 0 0 0 0 0 7.3652 -0.2965 0.0607 H 0 0 0 0 0 0 7.9042 -1.9643 0.0397 H 0 0 0 0 0 0 6.6699 -1.4250 -1.0916 H 0 0 0 0 0 0 -2.1867 8.6622 0.0157 H 0 0 0 0 0 0 -1.3603 7.9014 -1.3539 H 0 0 0 0 0 0 -2.8993 8.7337 -1.5998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 27 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 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04368887 > 52.7108 > 7.31398e-05 > 1 > ZINC04368887-1606 $$$$ ZINC04368952 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3827 9.1705 -0.8940 C 0 0 0 0 0 0 -2.0336 8.2768 0.3048 C 0 0 0 0 0 0 -2.4293 8.9221 1.6378 C 0 0 0 0 0 0 -2.7378 7.0463 0.1965 O 0 0 0 0 0 0 -2.1740 5.9677 -0.4103 C 0 0 0 0 0 0 -1.0594 6.0135 -0.9360 O 0 0 0 0 0 0 -3.0491 4.7490 -0.3752 C 0 0 0 0 0 0 -2.5264 3.4843 -0.3230 C 0 0 0 0 0 0 -3.1790 2.1548 -0.4250 C 0 0 0 0 0 0 -4.4893 1.7170 -0.7224 C 0 0 0 0 0 0 -4.7571 0.3293 -0.7452 C 0 0 0 0 0 0 -3.7314 -0.6111 -0.4929 C 0 0 0 0 0 0 -2.4165 -0.1734 -0.2280 C 0 0 0 0 0 0 -2.1797 1.2135 -0.2104 C 0 0 0 0 0 0 -0.9377 1.9650 -0.0179 C 0 0 0 0 0 0 -1.1582 3.2333 -0.1193 N 0 0 0 0 0 0 0.2699 1.3050 0.1815 N 0 0 0 0 0 0 1.4150 1.8187 0.6599 C 0 0 0 0 0 0 1.6046 2.9891 0.9848 O 0 0 0 0 0 0 2.5411 0.8268 0.7327 C 0 0 0 0 0 0 2.3181 -0.5096 1.1385 C 0 0 0 0 0 0 3.3893 -1.4227 1.2123 C 0 0 0 0 0 0 4.7066 -1.0127 0.8894 C 0 0 0 0 0 0 4.9245 0.3239 0.5025 C 0 0 0 0 0 0 3.8559 1.2383 0.4307 C 0 0 0 0 0 0 5.8094 -1.8370 0.9324 O 0 0 0 0 0 0 5.6266 -3.1816 1.3501 C 0 0 0 0 0 0 -4.5145 5.0084 -0.4362 C 0 0 0 0 0 0 -5.3363 4.4291 0.2745 O 0 0 0 0 0 0 -5.0561 6.0293 -1.4370 C 0 0 0 0 0 0 -1.8694 10.1300 -0.8281 H 0 0 0 0 0 0 -2.0803 8.7017 -1.8309 H 0 0 0 0 0 0 -3.4540 9.3651 -0.9468 H 0 0 0 0 0 0 -0.9565 8.1008 0.3228 H 0 0 0 0 0 0 -2.1691 8.2732 2.4746 H 0 0 0 0 0 0 -1.9119 9.8705 1.7832 H 0 0 0 0 0 0 -3.5017 9.1129 1.6850 H 0 0 0 0 0 0 -5.2927 2.3989 -0.9458 H 0 0 0 0 0 0 -5.7582 -0.0152 -0.9624 H 0 0 0 0 0 0 -3.9553 -1.6682 -0.5156 H 0 0 0 0 0 0 -1.6235 -0.8842 -0.0525 H 0 0 0 0 0 0 0.3035 0.3241 -0.0281 H 0 0 0 0 0 0 1.3294 -0.8443 1.4155 H 0 0 0 0 0 0 3.1764 -2.4325 1.5275 H 0 0 0 0 0 0 5.9256 0.6522 0.2631 H 0 0 0 0 0 0 4.0453 2.2629 0.1407 H 0 0 0 0 0 0 4.9581 -3.7206 0.6774 H 0 0 0 0 0 0 6.5880 -3.6949 1.3397 H 0 0 0 0 0 0 5.2366 -3.2334 2.3675 H 0 0 0 0 0 0 -4.4011 6.1080 -2.3045 H 0 0 0 0 0 0 -6.0464 5.7292 -1.7791 H 0 0 0 0 0 0 -5.1372 7.0094 -0.9676 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04368952 > 58.5096 > 7.73547e-05 > 1 > ZINC04368952-1607 $$$$ ZINC04369308 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0711 4.2504 5.1563 C 0 0 0 0 0 0 0.4879 2.8955 5.6115 C 0 0 0 0 0 0 -0.5285 2.4302 4.5508 C 0 0 0 0 0 0 -0.2401 3.1395 6.9499 C 0 0 0 0 0 0 1.5629 1.8067 5.7827 C 0 0 0 0 0 0 2.9067 2.0025 5.3849 C 0 0 0 0 0 0 3.8508 0.9688 5.5186 C 0 0 0 0 0 0 3.4731 -0.2744 6.0531 C 0 0 0 0 0 0 2.1351 -0.5033 6.4527 C 0 0 0 0 0 0 1.1972 0.5494 6.3173 C 0 0 0 0 0 0 1.7529 -1.8166 6.8983 N 0 0 0 0 0 0 2.7071 -2.7463 7.1425 C 0 0 0 0 0 0 2.4670 -3.9242 7.4137 O 0 0 0 0 0 0 4.1698 -2.2740 7.1177 C 0 0 0 0 0 0 4.4043 -1.2794 6.1207 O 0 0 0 0 0 0 0.3267 -2.1922 7.0032 C 0 0 0 0 0 0 -0.3734 -2.2907 5.6779 C 0 0 0 0 0 0 -1.5998 -2.7512 5.2856 C 0 0 0 0 0 0 -1.7012 -2.4855 3.8889 C 0 0 0 0 0 0 -0.5308 -1.8820 3.5223 C 0 0 0 0 0 0 0.2911 -1.7895 4.6017 O 0 0 0 0 0 0 -0.0633 -1.3351 2.2366 C 0 0 0 0 0 0 -0.7780 -1.3348 1.2360 O 0 0 0 0 0 0 1.1822 -0.8474 2.2631 N 0 0 0 0 0 0 1.8590 -0.1176 1.2001 C 0 0 0 0 0 0 1.4405 1.3412 1.0954 C 0 0 0 0 0 0 0.2286 1.7116 0.4810 C 0 0 0 0 0 0 -0.1027 3.0755 0.4121 C 0 0 0 0 0 0 0.7915 4.0137 0.9536 C 0 0 0 0 0 0 1.9551 3.6697 1.5376 N 0 0 0 0 0 0 2.2664 2.3614 1.6058 C 0 0 0 0 0 0 1.5489 4.1805 4.1795 H 0 0 0 0 0 0 0.2918 5.0078 5.0661 H 0 0 0 0 0 0 1.8076 4.6301 5.8653 H 0 0 0 0 0 0 -1.0275 1.5044 4.8383 H 0 0 0 0 0 0 -1.3043 3.1780 4.3841 H 0 0 0 0 0 0 -0.0404 2.2485 3.5927 H 0 0 0 0 0 0 0.4632 3.4295 7.7314 H 0 0 0 0 0 0 -0.9759 3.9394 6.8604 H 0 0 0 0 0 0 -0.7775 2.2600 7.3023 H 0 0 0 0 0 0 3.2405 2.9364 4.9595 H 0 0 0 0 0 0 4.8711 1.1283 5.2015 H 0 0 0 0 0 0 0.1646 0.3932 6.5822 H 0 0 0 0 0 0 4.8255 -3.1241 6.9279 H 0 0 0 0 0 0 4.4326 -1.8761 8.0983 H 0 0 0 0 0 0 -0.1857 -1.4700 7.6374 H 0 0 0 0 0 0 0.1905 -3.1365 7.5324 H 0 0 0 0 0 0 -2.3428 -3.2040 5.9264 H 0 0 0 0 0 0 -2.5301 -2.6886 3.2261 H 0 0 0 0 0 0 1.6468 -0.9191 3.1575 H 0 0 0 0 0 0 1.6732 -0.6103 0.2436 H 0 0 0 0 0 0 2.9347 -0.1791 1.3693 H 0 0 0 0 0 0 -0.4369 0.9667 0.0696 H 0 0 0 0 0 0 -1.0249 3.3971 -0.0483 H 0 0 0 0 0 0 0.5667 5.0694 0.9167 H 0 0 0 0 0 0 3.2036 2.1225 2.0869 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 M END > ZINC04369308 > -21.8045 > 0.000123342 > 1 > ZINC04369308-1608 $$$$ ZINC04370638 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 0.3711 1.1704 -4.6575 C 0 0 0 0 0 0 -0.4579 1.2780 -3.3723 C 0 0 0 0 0 0 0.4095 1.3105 -2.1101 C 0 0 0 0 0 0 -0.4448 1.4107 -0.9847 O 0 0 0 0 0 0 0.2626 1.4453 0.2433 C 0 0 0 0 0 0 -0.7465 1.6283 1.3860 C 0 0 1 0 0 0 -1.6238 1.0007 1.2235 H 0 0 0 0 0 0 -0.1596 1.3380 2.7717 C 0 0 0 0 0 0 -0.8069 2.3761 3.7014 C 0 0 1 0 0 0 -1.9754 1.8641 4.5571 C 0 0 0 0 0 0 -1.8199 2.5523 5.9344 C 0 0 1 0 0 0 -0.4755 3.0138 5.9323 O 0 0 0 0 0 0 0.1419 2.9523 4.7494 C 0 0 0 0 0 0 1.3153 3.2517 4.5345 O 0 0 0 0 0 0 -2.7271 3.7832 6.1156 C 0 0 0 0 0 0 -2.0249 1.6072 7.1133 C 0 0 0 0 0 0 -2.6969 0.4525 7.1517 C 0 0 0 0 0 0 -2.6352 -0.3139 8.7305 S 0 0 0 0 0 0 -1.5929 1.0506 9.3471 C 0 0 0 0 0 0 -1.0971 1.1766 10.5345 N 0 0 0 0 0 0 -0.3097 2.3003 10.7957 C 0 0 0 0 0 0 1.0470 2.3365 10.4043 C 0 0 0 0 0 0 1.8292 3.4792 10.6606 C 0 0 0 0 0 0 1.2627 4.5879 11.3188 C 0 0 0 0 0 0 -0.0851 4.5502 11.7253 C 0 0 0 0 0 0 -0.8677 3.4077 11.4678 C 0 0 0 0 0 0 -1.4201 1.9425 8.3009 N 0 0 0 0 0 0 -0.8353 2.7662 8.3597 H 0 0 0 0 0 0 -1.2370 3.4583 2.7091 C 0 0 0 0 0 0 -1.6478 4.5743 3.0188 O 0 0 0 0 0 0 -1.1649 2.9795 1.4694 O 0 0 0 0 0 0 1.0476 2.0192 -4.7624 H 0 0 0 0 0 0 0.9705 0.2596 -4.6657 H 0 0 0 0 0 0 -0.2749 1.1508 -5.5356 H 0 0 0 0 0 0 -1.1497 0.4369 -3.3147 H 0 0 0 0 0 0 -1.0722 2.1784 -3.4109 H 0 0 0 0 0 0 1.0895 2.1636 -2.1430 H 0 0 0 0 0 0 1.0149 0.4048 -2.0447 H 0 0 0 0 0 0 0.7960 0.5015 0.3671 H 0 0 0 0 0 0 1.0038 2.2466 0.2530 H 0 0 0 0 0 0 -0.3548 0.3081 3.0689 H 0 0 0 0 0 0 0.9255 1.4562 2.7498 H 0 0 0 0 0 0 -2.9513 2.0735 4.1158 H 0 0 0 0 0 0 -1.8989 0.7813 4.6442 H 0 0 0 0 0 0 -2.5701 4.5349 5.3448 H 0 0 0 0 0 0 -3.7799 3.5012 6.0899 H 0 0 0 0 0 0 -2.5448 4.2709 7.0738 H 0 0 0 0 0 0 -3.2431 -0.0089 6.3431 H 0 0 0 0 0 0 1.4886 1.4861 9.9046 H 0 0 0 0 0 0 2.8654 3.5023 10.3560 H 0 0 0 0 0 0 1.8638 5.4633 11.5186 H 0 0 0 0 0 0 -0.5192 5.3957 12.2386 H 0 0 0 0 0 0 -1.9005 3.3817 11.7845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M END > ZINC04370638 > 6_R_31_5_8_7 > 9_S_13_29_10_8 > 11_S_12_16_10_15 > -3.20604 > 7.04158e-05 > 1 > 6_R_31_5_8_7 > 9_S_13_29_10_8 > 11_S_12_16_10_15 > 6_R_31_5_8_7 > 9_S_13_29_10_8 > 11_S_12_16_10_15 > ZINC04370638-1609 $$$$ ZINC04372456 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.1189 -2.0467 3.9220 C 0 0 0 0 0 0 3.6818 -1.1241 3.0048 O 0 0 0 0 0 0 3.2582 0.2073 3.2433 C 0 0 0 0 0 0 3.9917 1.1418 2.2760 C 0 0 0 0 0 0 3.5162 2.6016 2.3993 C 0 0 0 0 0 0 4.1371 3.4812 1.4062 N 0 0 0 0 0 0 3.4106 3.9506 0.1982 C 0 0 1 0 0 0 2.4958 4.4763 0.4743 H 0 0 0 0 0 0 4.3855 4.9356 -0.3919 C 0 0 0 0 0 0 4.2834 5.6960 -1.5690 C 0 0 0 0 0 0 5.3669 6.5437 -1.8981 C 0 0 0 0 0 0 6.5122 6.6120 -1.0641 C 0 0 0 0 0 0 6.5945 5.8311 0.1124 C 0 0 0 0 0 0 5.5047 4.9973 0.4155 C 0 0 0 0 0 0 5.3383 4.0826 1.5684 C 0 0 0 0 0 0 6.1434 3.9409 2.4890 O 0 0 0 0 0 0 3.1572 2.8416 -0.7147 N 0 0 0 0 0 0 2.2017 1.8963 -0.6458 C 0 0 0 0 0 0 2.4317 0.6609 -1.2834 C 0 0 0 0 0 0 1.4956 -0.3843 -1.1696 C 0 0 0 0 0 0 0.3172 -0.2090 -0.4104 C 0 0 0 0 0 0 0.0585 1.0493 0.1725 C 0 0 0 0 0 0 0.9958 2.0945 0.0614 C 0 0 0 0 0 0 -0.6848 -1.3198 -0.2571 C 0 0 0 0 0 0 -1.8650 -1.1105 -0.5355 O 0 0 0 0 0 0 -0.2502 -2.5078 0.2227 N 0 0 0 0 0 0 1.0731 -2.7990 0.7810 C 0 0 0 0 0 0 0.8997 -4.0732 1.6083 C 0 0 0 0 0 0 -0.2605 -4.7909 0.9317 C 0 0 0 0 0 0 -1.1389 -3.6553 0.4018 C 0 0 0 0 0 0 2.0290 -2.0286 3.8852 H 0 0 0 0 0 0 3.4467 -3.0563 3.6740 H 0 0 0 0 0 0 3.4372 -1.8312 4.9428 H 0 0 0 0 0 0 3.4709 0.4971 4.2738 H 0 0 0 0 0 0 2.1796 0.2803 3.0930 H 0 0 0 0 0 0 3.8410 0.7826 1.2592 H 0 0 0 0 0 0 5.0651 1.0844 2.4618 H 0 0 0 0 0 0 3.7399 2.9762 3.3997 H 0 0 0 0 0 0 2.4338 2.6558 2.2982 H 0 0 0 0 0 0 3.4068 5.6306 -2.1978 H 0 0 0 0 0 0 5.3221 7.1446 -2.7950 H 0 0 0 0 0 0 7.3311 7.2648 -1.3305 H 0 0 0 0 0 0 7.4606 5.8672 0.7584 H 0 0 0 0 0 0 3.9363 2.6399 -1.3255 H 0 0 0 0 0 0 3.3386 0.4925 -1.8457 H 0 0 0 0 0 0 1.6909 -1.3248 -1.6632 H 0 0 0 0 0 0 -0.8598 1.2078 0.7203 H 0 0 0 0 0 0 0.7738 3.0394 0.5326 H 0 0 0 0 0 0 1.7768 -2.9777 -0.0322 H 0 0 0 0 0 0 1.4599 -1.9790 1.3887 H 0 0 0 0 0 0 0.6230 -3.8136 2.6311 H 0 0 0 0 0 0 1.8075 -4.6765 1.6516 H 0 0 0 0 0 0 -0.7963 -5.4612 1.6050 H 0 0 0 0 0 0 0.1128 -5.3865 0.0971 H 0 0 0 0 0 0 -1.9122 -3.3956 1.1270 H 0 0 0 0 0 0 -1.6352 -3.9282 -0.5312 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 17 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04372456 > 7_S_6_17_9_8 > 53.6802 > 4.21692e-05 > 1 > 7_S_6_17_9_8 > 7_S_6_17_9_8 > ZINC04372456-1610 $$$$ ZINC04373482 3D Structure written by MMmdl. 48 52 0 0 1 0 999 V2000 2.8206 0.8918 0.9095 C 0 0 0 0 0 0 1.7847 1.7223 0.4408 C 0 0 0 0 0 0 0.7340 1.1876 -0.3263 C 0 0 0 0 0 0 0.7097 -0.2022 -0.6086 C 0 0 0 0 0 0 1.7537 -1.0267 -0.1476 C 0 0 0 0 0 0 2.8116 -0.4944 0.6205 C 0 0 0 0 0 0 3.8275 -1.3981 1.0376 N 0 0 0 0 0 0 4.7919 -1.2524 1.9637 C 0 0 0 0 0 0 4.9583 -0.2450 2.6455 O 0 0 0 0 0 0 5.7304 -2.4429 2.1640 C 0 0 0 0 0 0 5.1587 -4.0025 1.4024 S 0 0 0 0 0 0 6.4893 -5.0597 1.8972 C 0 0 0 0 0 0 7.5845 -4.6662 2.5386 N 0 0 0 0 0 0 8.3508 -5.8155 2.6561 N 0 0 0 0 0 0 7.7579 -6.8395 2.1145 N 0 0 0 0 0 0 6.5729 -6.3783 1.6542 N 0 0 0 0 0 0 5.6116 -7.1497 0.9606 C 0 0 0 0 0 0 4.2573 -7.1842 1.3867 C 0 0 0 0 0 0 3.3042 -7.9654 0.6968 C 0 0 0 0 0 0 3.7349 -8.7134 -0.4120 C 0 0 0 0 0 0 5.0613 -8.6960 -0.8232 C 0 0 0 0 0 0 6.0240 -7.9247 -0.1497 C 0 0 0 0 0 0 5.2827 -9.5807 -2.0194 C 0 0 0 0 0 0 3.9352 -10.3250 -2.1810 C 0 0 0 0 0 0 2.8975 -9.6107 -1.2816 C 0 0 0 0 0 0 -0.3132 -0.7672 -1.3363 O 0 0 0 0 0 0 -1.4733 0.0500 -1.4503 C 0 0 0 0 0 0 -1.0582 1.4820 -1.8223 C 0 0 0 0 0 0 -0.2546 2.0288 -0.7828 O 0 0 0 0 0 0 3.6152 1.3476 1.4805 H 0 0 0 0 0 0 1.8020 2.7791 0.6621 H 0 0 0 0 0 0 1.7223 -2.0801 -0.3826 H 0 0 0 0 0 0 3.8067 -2.3168 0.6193 H 0 0 0 0 0 0 6.7063 -2.1768 1.7563 H 0 0 0 0 0 0 5.8640 -2.5962 3.2358 H 0 0 0 0 0 0 3.9445 -6.6129 2.2487 H 0 0 0 0 0 0 2.2726 -7.9912 1.0171 H 0 0 0 0 0 0 7.0555 -7.9230 -0.4722 H 0 0 0 0 0 0 5.5006 -8.9622 -2.8908 H 0 0 0 0 0 0 6.1161 -10.2662 -1.8607 H 0 0 0 0 0 0 4.0626 -11.3432 -1.8111 H 0 0 0 0 0 0 3.6148 -10.4029 -3.2202 H 0 0 0 0 0 0 2.3146 -10.3141 -0.6858 H 0 0 0 0 0 0 2.2123 -9.0027 -1.8733 H 0 0 0 0 0 0 -2.1259 -0.3680 -2.2169 H 0 0 0 0 0 0 -2.0285 0.0388 -0.5112 H 0 0 0 0 0 0 -0.5059 1.4941 -2.7631 H 0 0 0 0 0 0 -1.9385 2.1108 -1.9558 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 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 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 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 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 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04373482 > 31.0908 > 0.000110556 > 1 > ZINC04373482-1611 $$$$ ZINC04383580 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.2315 -3.2423 0.9948 C 0 0 0 0 0 0 -1.4713 -2.4497 2.0040 C 0 0 0 0 0 0 -1.5208 -1.1522 2.4314 C 0 0 0 0 0 0 -0.5294 -0.9918 3.4385 C 0 0 0 0 0 0 0.0684 -2.2165 3.5481 C 0 0 0 0 0 0 -0.4904 -3.1116 2.6824 O 0 0 0 0 0 0 -2.4248 -0.1122 1.9509 C 0 0 0 0 0 0 -3.7418 -0.3191 1.8493 N 0 0 0 0 0 0 -4.2735 0.8480 1.3587 N 0 0 0 0 0 0 -3.2359 1.6685 1.1891 C 0 0 0 0 0 0 -2.0536 1.1218 1.5399 N 0 0 0 0 0 0 -0.7176 1.7044 1.4683 C 0 0 0 0 0 0 0.1382 1.1142 0.3264 C 0 0 0 0 0 0 1.5134 1.7937 0.2723 C 0 0 0 0 0 0 -0.5631 1.1863 -1.0415 C 0 0 0 0 0 0 -3.3743 3.3076 0.5554 S 0 0 0 0 0 0 -5.0844 3.2283 -0.0733 C 0 0 0 0 0 0 -5.5528 4.4840 -0.8249 C 0 0 0 0 0 0 -4.6907 5.2687 -1.2239 O 0 0 0 0 0 0 -6.8841 4.6859 -1.0316 N 0 0 0 0 0 0 -7.8679 3.5960 -0.8427 C 0 0 0 0 0 0 -8.8119 3.4322 -2.0398 C 0 0 0 0 0 0 -9.3349 2.3489 -2.2767 O 0 0 0 0 0 0 -9.0464 4.5062 -2.7985 N 0 0 0 0 0 0 -8.4828 5.7736 -2.5353 C 0 0 0 0 0 0 -7.3928 5.8876 -1.6373 C 0 0 0 0 0 0 -6.8699 7.1750 -1.3605 C 0 0 0 0 0 0 -7.4036 8.3139 -1.9940 C 0 0 0 0 0 0 -8.4681 8.1830 -2.9054 C 0 0 0 0 0 0 -9.0093 6.9127 -3.1767 C 0 0 0 0 0 0 -2.2028 -2.7550 0.0203 H 0 0 0 0 0 0 -1.8170 -4.2445 0.8857 H 0 0 0 0 0 0 -3.2762 -3.3381 1.2914 H 0 0 0 0 0 0 -0.2905 -0.1096 4.0127 H 0 0 0 0 0 0 0.8639 -2.6113 4.1640 H 0 0 0 0 0 0 -0.2240 1.5640 2.4284 H 0 0 0 0 0 0 -0.8030 2.7839 1.3449 H 0 0 0 0 0 0 0.3115 0.0591 0.5449 H 0 0 0 0 0 0 1.4236 2.8565 0.0438 H 0 0 0 0 0 0 2.0378 1.7011 1.2239 H 0 0 0 0 0 0 2.1462 1.3432 -0.4932 H 0 0 0 0 0 0 0.0761 0.7923 -1.8322 H 0 0 0 0 0 0 -1.4838 0.6023 -1.0572 H 0 0 0 0 0 0 -0.8173 2.2143 -1.3035 H 0 0 0 0 0 0 -5.1624 2.3739 -0.7463 H 0 0 0 0 0 0 -5.7390 3.0521 0.7807 H 0 0 0 0 0 0 -7.4309 2.6137 -0.6730 H 0 0 0 0 0 0 -8.4700 3.8215 0.0375 H 0 0 0 0 0 0 -9.7013 4.4082 -3.5583 H 0 0 0 0 0 0 -6.0510 7.3032 -0.6669 H 0 0 0 0 0 0 -6.9897 9.2895 -1.7825 H 0 0 0 0 0 0 -8.8719 9.0586 -3.3930 H 0 0 0 0 0 0 -9.8330 6.8243 -3.8703 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 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 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04383580 > 0.438033 > 8.73844e-05 > 1 > ZINC04383580-1612 $$$$ ZINC04385323 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 4.8605 3.8882 -2.4130 C 0 0 0 0 0 0 4.2021 3.9119 -1.1111 N 0 0 0 0 0 0 2.8838 3.4957 -0.8932 C 0 0 0 0 0 0 1.9179 2.9914 -1.7777 C 0 0 0 0 0 0 0.6547 2.6605 -1.2338 C 0 0 0 0 0 0 0.3779 2.8256 0.1519 C 0 0 0 0 0 0 1.3801 3.3491 1.0161 C 0 0 0 0 0 0 2.6249 3.6682 0.4486 C 0 0 0 0 0 0 3.7911 4.1883 1.0236 N 0 0 0 0 0 0 4.7335 4.3289 0.0624 C 0 0 0 0 0 0 5.8729 4.7622 0.2240 O 0 0 0 0 0 0 3.9254 4.5142 2.4394 C 0 0 0 0 0 0 -0.9283 2.4745 0.5904 N 0 0 0 0 0 0 -1.3923 2.2553 1.8335 C 0 0 0 0 0 0 -0.7096 2.3245 2.8517 O 0 0 0 0 0 0 -2.8718 1.8897 1.9564 C 0 0 0 0 0 0 -3.6997 1.5043 0.3723 S 0 0 0 0 0 0 -5.3109 1.1225 0.9841 C 0 0 0 0 0 0 -5.6864 1.2587 2.2549 N 0 0 0 0 0 0 -6.9989 0.8528 2.2942 N 0 0 0 0 0 0 -7.3146 0.4924 1.0458 C 0 0 0 0 0 0 -6.2889 0.6622 0.1802 N 0 0 0 0 0 0 -6.2418 0.4227 -1.2538 C 0 0 0 0 0 0 -8.6411 -0.0135 0.6994 C 0 0 0 0 0 0 -9.7907 0.6813 1.1330 C 0 0 0 0 0 0 -11.0755 0.2080 0.8015 C 0 0 0 0 0 0 -11.2176 -0.9662 0.0370 C 0 0 0 0 0 0 -10.0751 -1.6693 -0.3917 C 0 0 0 0 0 0 -8.7904 -1.1954 -0.0598 C 0 0 0 0 0 0 4.3291 4.5277 -3.1178 H 0 0 0 0 0 0 5.8908 4.2429 -2.3485 H 0 0 0 0 0 0 4.8797 2.8732 -2.8096 H 0 0 0 0 0 0 2.1296 2.8622 -2.8289 H 0 0 0 0 0 0 -0.1049 2.2699 -1.8954 H 0 0 0 0 0 0 1.2171 3.5118 2.0707 H 0 0 0 0 0 0 3.7138 3.6376 3.0520 H 0 0 0 0 0 0 4.9332 4.8571 2.6798 H 0 0 0 0 0 0 3.2262 5.3043 2.7134 H 0 0 0 0 0 0 -1.6182 2.3098 -0.1286 H 0 0 0 0 0 0 -2.9568 1.0303 2.6227 H 0 0 0 0 0 0 -3.3862 2.7204 2.4410 H 0 0 0 0 0 0 -5.8399 -0.5720 -1.4460 H 0 0 0 0 0 0 -7.2398 0.4997 -1.6855 H 0 0 0 0 0 0 -5.6077 1.1642 -1.7399 H 0 0 0 0 0 0 -9.6832 1.5794 1.7253 H 0 0 0 0 0 0 -11.9515 0.7441 1.1377 H 0 0 0 0 0 0 -12.2035 -1.3309 -0.2142 H 0 0 0 0 0 0 -10.1853 -2.5752 -0.9704 H 0 0 0 0 0 0 -7.9191 -1.7469 -0.3811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 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 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 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 42 1 0 0 0 23 43 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 49 1 0 0 0 M END > ZINC04385323 > 32.7579 > 0.000145736 > 1 > ZINC04385323-1613 $$$$ ZINC04386716 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.5315 -2.8031 -1.1525 C 0 0 0 0 0 0 3.5441 -2.0602 -0.2579 C 0 0 0 0 0 0 4.7182 -3.0061 0.0455 C 0 0 0 0 0 0 3.9405 -0.6974 -0.9012 C 0 0 2 0 0 0 4.3420 -0.8931 -1.8975 H 0 0 0 0 0 0 4.9223 0.2507 -0.1360 C 0 0 0 0 0 0 4.9202 1.6039 -0.8841 C 0 0 0 0 0 0 3.5994 2.0933 -1.0251 O 0 0 0 0 0 0 2.7933 1.2026 -1.7238 C 0 0 1 0 0 0 3.1953 1.0368 -2.7262 H 0 0 0 0 0 0 2.7043 -0.0058 -1.0436 O 0 0 0 0 0 0 1.3926 1.7875 -1.8189 C 0 0 0 0 0 0 0.2872 0.9400 -2.0487 C 0 0 0 0 0 0 -1.0088 1.4738 -2.1754 C 0 0 0 0 0 0 -1.2124 2.8633 -2.0873 C 0 0 0 0 0 0 -0.1139 3.7301 -1.8821 C 0 0 0 0 0 0 1.1790 3.1824 -1.7475 C 0 0 0 0 0 0 -0.2371 5.1400 -1.7601 N 0 0 0 0 0 0 -1.2308 5.9597 -2.1616 C 0 0 0 0 0 0 -2.2046 5.5701 -2.8035 O 0 0 0 0 0 0 -1.0001 7.4083 -1.8201 C 0 0 0 0 0 0 -2.1153 8.4192 -1.8729 C 0 0 0 0 0 0 -3.4850 8.1128 -2.0972 C 0 0 0 0 0 0 -4.4640 9.1244 -2.1296 C 0 0 0 0 0 0 -4.1025 10.4660 -1.9251 C 0 0 0 0 0 0 -2.7592 10.7925 -1.6729 C 0 0 0 0 0 0 -1.7720 9.7824 -1.6364 C 0 0 0 0 0 0 -0.3476 10.1465 -1.3203 C 0 0 0 0 0 0 0.0139 11.3046 -1.1358 O 0 0 0 0 0 0 0.4975 9.1045 -1.2389 N 0 0 0 0 0 0 1.4609 9.3031 -1.0126 H 0 0 0 0 0 0 0.2027 7.7816 -1.4922 N 0 0 0 0 0 0 4.4729 0.4756 1.3221 C 0 0 0 0 0 0 6.3830 -0.2495 -0.1586 C 0 0 0 0 0 0 1.6261 -2.2165 -1.3095 H 0 0 0 0 0 0 2.9550 -3.0265 -2.1319 H 0 0 0 0 0 0 2.2188 -3.7453 -0.7018 H 0 0 0 0 0 0 3.0352 -1.8577 0.6855 H 0 0 0 0 0 0 5.2569 -2.6968 0.9387 H 0 0 0 0 0 0 4.3682 -4.0183 0.2498 H 0 0 0 0 0 0 5.4177 -3.0623 -0.7889 H 0 0 0 0 0 0 5.5076 2.3484 -0.3455 H 0 0 0 0 0 0 5.3757 1.5060 -1.8715 H 0 0 0 0 0 0 0.4330 -0.1282 -2.1197 H 0 0 0 0 0 0 -1.8507 0.8172 -2.3381 H 0 0 0 0 0 0 -2.2194 3.2427 -2.1744 H 0 0 0 0 0 0 2.0233 3.8367 -1.5883 H 0 0 0 0 0 0 0.5490 5.6177 -1.3442 H 0 0 0 0 0 0 -3.8315 7.1027 -2.2439 H 0 0 0 0 0 0 -5.4976 8.8658 -2.3102 H 0 0 0 0 0 0 -4.8546 11.2419 -1.9498 H 0 0 0 0 0 0 -2.4852 11.8241 -1.4977 H 0 0 0 0 0 0 4.5180 -0.4432 1.9059 H 0 0 0 0 0 0 5.1020 1.2111 1.8236 H 0 0 0 0 0 0 3.4462 0.8420 1.3660 H 0 0 0 0 0 0 6.6823 -0.5639 -1.1589 H 0 0 0 0 0 0 7.0703 0.5386 0.1514 H 0 0 0 0 0 0 6.5623 -1.0788 0.5191 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 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 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 2 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04386716 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > 47.4415 > 9.16209e-05 > 1 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > ZINC04386716-1614 $$$$ ZINC04386716 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.6642 -2.7792 -1.3011 C 0 0 0 0 0 0 3.6342 -2.0540 -0.3467 C 0 0 0 0 0 0 4.8460 -2.9660 -0.0919 C 0 0 0 0 0 0 3.9757 -0.6352 -0.8932 C 0 0 2 0 0 0 4.3929 -0.7458 -1.8961 H 0 0 0 0 0 0 4.9101 0.3001 -0.0563 C 0 0 0 0 0 0 4.8558 1.6988 -0.7130 C 0 0 0 0 0 0 3.5164 2.1394 -0.8343 O 0 0 0 0 0 0 2.7523 1.2658 -1.5972 C 0 0 1 0 0 0 3.1656 1.1859 -2.6053 H 0 0 0 0 0 0 2.7113 0.0104 -1.0021 O 0 0 0 0 0 0 1.3306 1.8038 -1.6603 C 0 0 0 0 0 0 0.2438 0.9267 -1.8668 C 0 0 0 0 0 0 -1.0680 1.4259 -1.9672 C 0 0 0 0 0 0 -1.3083 2.8089 -1.8709 C 0 0 0 0 0 0 -0.2312 3.7046 -1.6705 C 0 0 0 0 0 0 1.0803 3.1920 -1.5815 C 0 0 0 0 0 0 -0.3798 5.1147 -1.5837 N 0 0 0 0 0 0 -1.4742 5.8702 -1.3786 C 0 0 0 0 0 0 -2.6080 5.4166 -1.2167 O 0 0 0 0 0 0 -1.1883 7.3600 -1.3756 C 0 0 0 0 0 0 -2.1381 8.3586 -1.7592 C 0 0 0 0 0 0 -3.4566 8.0987 -2.2241 C 0 0 0 0 0 0 -4.3193 9.1508 -2.5867 C 0 0 0 0 0 0 -3.8820 10.4838 -2.5043 C 0 0 0 0 0 0 -2.5791 10.7681 -2.0549 C 0 0 0 0 0 0 -1.7095 9.7127 -1.6807 C 0 0 0 0 0 0 -0.3922 9.9687 -1.2313 C 0 0 0 0 0 0 0.0557 11.2478 -1.0931 O 0 0 0 0 0 0 0.4577 8.9774 -0.9019 N 0 0 0 0 0 0 -0.6631 11.8398 -0.9608 H 0 0 0 0 0 0 0.0659 7.7041 -0.9715 N 0 0 0 0 0 0 4.4399 0.4081 1.4086 C 0 0 0 0 0 0 6.3911 -0.1348 -0.0964 C 0 0 0 0 0 0 1.7357 -2.2230 -1.4311 H 0 0 0 0 0 0 3.1072 -2.9189 -2.2874 H 0 0 0 0 0 0 2.3887 -3.7616 -0.9171 H 0 0 0 0 0 0 3.1081 -1.9370 0.6017 H 0 0 0 0 0 0 5.3618 -2.6936 0.8265 H 0 0 0 0 0 0 4.5392 -4.0039 0.0407 H 0 0 0 0 0 0 5.5554 -2.9361 -0.9194 H 0 0 0 0 0 0 5.4063 2.4301 -0.1201 H 0 0 0 0 0 0 5.3221 1.6864 -1.7000 H 0 0 0 0 0 0 0.4159 -0.1372 -1.9439 H 0 0 0 0 0 0 -1.8935 0.7462 -2.1197 H 0 0 0 0 0 0 -2.3265 3.1552 -1.9613 H 0 0 0 0 0 0 1.9116 3.8676 -1.4392 H 0 0 0 0 0 0 0.4671 5.6679 -1.5905 H 0 0 0 0 0 0 -3.8370 7.0920 -2.3109 H 0 0 0 0 0 0 -5.3197 8.9328 -2.9349 H 0 0 0 0 0 0 -4.5469 11.2857 -2.7949 H 0 0 0 0 0 0 -2.2587 11.7967 -2.0300 H 0 0 0 0 0 0 4.5192 -0.5446 1.9310 H 0 0 0 0 0 0 5.0330 1.1346 1.9643 H 0 0 0 0 0 0 3.3984 0.7281 1.4658 H 0 0 0 0 0 0 6.7115 -0.3692 -1.1120 H 0 0 0 0 0 0 7.0410 0.6598 0.2721 H 0 0 0 0 0 0 6.6010 -0.9987 0.5274 H 0 0 0 0 0 0 1 2 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 1 37 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 33 1 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 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 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 29 31 1 0 0 0 30 32 2 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 34 56 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 M END > ZINC04386716 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > 48.3211 > 9.91647e-05 > 1 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > 4_R_11_6_2_5 > 9_S_11_8_12_10 > ZINC04386716-1615 $$$$ ZINC04388384 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.9665 -3.2498 -0.2421 C 0 0 0 0 0 0 -6.9045 -3.6716 -1.0852 O 0 0 0 0 0 0 -5.6256 -3.2610 -0.7775 C 0 0 0 0 0 0 -5.3004 -2.4195 0.3111 C 0 0 0 0 0 0 -3.9630 -2.0517 0.5439 C 0 0 0 0 0 0 -2.9261 -2.5108 -0.2992 C 0 0 0 0 0 0 -3.2360 -3.3596 -1.3933 C 0 0 0 0 0 0 -4.5907 -3.7191 -1.6153 C 0 0 0 0 0 0 -2.2089 -3.7743 -2.2181 O 0 0 0 0 0 0 -2.4771 -4.7751 -3.1890 C 0 0 0 0 0 0 -1.5097 -2.1103 0.0051 C 0 0 0 0 0 0 -0.5968 -2.9301 0.0831 O 0 0 0 0 0 0 -1.3270 -0.7959 0.1894 N 0 0 0 0 0 0 -0.0433 -0.1704 0.4914 C 0 0 0 0 0 0 -0.0280 1.2854 0.0067 C 0 0 0 0 0 0 1.3116 1.9682 0.3296 C 0 0 0 0 0 0 1.6432 1.8497 1.7630 N 0 0 0 0 0 0 1.5752 0.4897 2.3340 C 0 0 0 0 0 0 0.2387 -0.1935 2.0014 C 0 0 0 0 0 0 2.7429 2.9904 2.4610 S 0 0 0 0 0 0 2.4500 4.2995 1.8619 O 0 0 0 0 0 0 2.6981 2.8035 3.9175 O 0 0 0 0 0 0 4.3729 2.4125 1.8445 C 0 0 0 0 0 0 5.4943 3.3069 2.3424 C 0 0 0 0 0 0 5.9091 4.4183 1.5773 C 0 0 0 0 0 0 6.9564 5.2406 2.0352 C 0 0 0 0 0 0 7.5936 4.9565 3.2582 C 0 0 0 0 0 0 7.1802 3.8508 4.0256 C 0 0 0 0 0 0 6.1331 3.0272 3.5695 C 0 0 0 0 0 0 -7.8284 -3.6034 0.7806 H 0 0 0 0 0 0 -8.0663 -2.1636 -0.2398 H 0 0 0 0 0 0 -8.9045 -3.6655 -0.6101 H 0 0 0 0 0 0 -6.0568 -2.0478 0.9854 H 0 0 0 0 0 0 -3.7324 -1.4243 1.3928 H 0 0 0 0 0 0 -4.8734 -4.3532 -2.4408 H 0 0 0 0 0 0 -2.9003 -5.6718 -2.7338 H 0 0 0 0 0 0 -3.1513 -4.4077 -3.9636 H 0 0 0 0 0 0 -1.5444 -5.0619 -3.6744 H 0 0 0 0 0 0 -2.1360 -0.2057 0.0791 H 0 0 0 0 0 0 0.7489 -0.7152 -0.0277 H 0 0 0 0 0 0 -0.2067 1.3272 -1.0687 H 0 0 0 0 0 0 -0.8365 1.8470 0.4776 H 0 0 0 0 0 0 2.1161 1.5294 -0.2613 H 0 0 0 0 0 0 1.2549 3.0216 0.0511 H 0 0 0 0 0 0 1.6944 0.5387 3.4174 H 0 0 0 0 0 0 2.4082 -0.1014 1.9525 H 0 0 0 0 0 0 -0.5658 0.3088 2.5408 H 0 0 0 0 0 0 0.2581 -1.2220 2.3656 H 0 0 0 0 0 0 4.5173 1.3919 2.1889 H 0 0 0 0 0 0 4.3384 2.4115 0.7585 H 0 0 0 0 0 0 5.4210 4.6559 0.6429 H 0 0 0 0 0 0 7.2670 6.0942 1.4505 H 0 0 0 0 0 0 8.3939 5.5907 3.6112 H 0 0 0 0 0 0 7.6623 3.6376 4.9686 H 0 0 0 0 0 0 5.8177 2.1894 4.1752 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 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 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 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC04388384 > 3.67235 > 7.4503e-05 > 1 > ZINC04388384-1616 $$$$ ZINC04400841 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.6661 -1.0455 -2.6974 C 0 0 0 0 0 0 -7.2109 -1.4906 -2.8974 C 0 0 0 0 0 0 -6.3512 -0.3286 -3.4242 C 0 0 0 0 0 0 -6.6495 -2.1152 -1.6023 C 0 0 0 0 0 0 -5.2651 -2.5489 -1.7360 N 0 0 0 0 0 0 -4.8315 -3.7063 -2.3709 C 0 0 0 0 0 0 -5.4919 -4.7546 -3.0398 C 0 0 0 0 0 0 -4.7309 -5.8068 -3.5877 C 0 0 0 0 0 0 -3.3255 -5.8027 -3.4632 C 0 0 0 0 0 0 -2.6714 -4.7481 -2.7908 C 0 0 0 0 0 0 -3.4148 -3.6854 -2.2349 C 0 0 0 0 0 0 -2.9940 -2.5677 -1.5453 N 0 0 0 0 0 0 -4.1417 -1.9429 -1.2769 C 0 0 0 0 0 0 -4.2087 -0.4147 -0.3997 S 0 0 0 0 0 0 -2.4728 -0.3090 0.1352 C 0 0 0 0 0 0 -2.1923 0.9005 1.0292 C 0 0 0 0 0 0 -2.9761 1.1149 1.9568 O 0 0 0 0 0 0 -1.1232 1.7104 0.7869 N 0 0 0 0 0 0 -1.2854 3.1292 0.9949 C 0 0 0 0 0 0 -2.5184 3.8010 0.7817 C 0 0 0 0 0 0 -2.6315 5.1867 1.0048 C 0 0 0 0 0 0 -1.5157 5.9253 1.4381 C 0 0 0 0 0 0 -0.2832 5.2781 1.6385 C 0 0 0 0 0 0 -0.1703 3.8925 1.4056 C 0 0 0 0 0 0 1.0723 3.2679 1.5890 N 0 0 0 0 0 0 1.3628 2.0474 1.1410 C 0 0 0 0 0 0 2.5131 1.6271 1.2387 O 0 0 0 0 0 0 0.2541 1.2072 0.4395 C 0 0 0 0 0 0 0.4872 1.3666 -1.0820 C 0 0 0 0 0 0 0.5094 -0.2829 0.8366 C 0 0 0 0 0 0 -8.7413 -0.2607 -1.9437 H 0 0 0 0 0 0 -9.0913 -0.6573 -3.6235 H 0 0 0 0 0 0 -9.2929 -1.8773 -2.3742 H 0 0 0 0 0 0 -7.2131 -2.2636 -3.6675 H 0 0 0 0 0 0 -5.3435 -0.6553 -3.6816 H 0 0 0 0 0 0 -6.7854 0.1047 -4.3256 H 0 0 0 0 0 0 -6.2640 0.4671 -2.6834 H 0 0 0 0 0 0 -7.2462 -2.9824 -1.3164 H 0 0 0 0 0 0 -6.7352 -1.4132 -0.7726 H 0 0 0 0 0 0 -6.5673 -4.7492 -3.1312 H 0 0 0 0 0 0 -5.2235 -6.6199 -4.1051 H 0 0 0 0 0 0 -2.7462 -6.6129 -3.8854 H 0 0 0 0 0 0 -1.5967 -4.7437 -2.6941 H 0 0 0 0 0 0 -1.8659 -0.2762 -0.7649 H 0 0 0 0 0 0 -2.2224 -1.2145 0.6878 H 0 0 0 0 0 0 -3.3970 3.2628 0.4543 H 0 0 0 0 0 0 -3.5797 5.6809 0.8481 H 0 0 0 0 0 0 -1.6051 6.9876 1.6135 H 0 0 0 0 0 0 0.5711 5.8545 1.9628 H 0 0 0 0 0 0 1.8259 3.7943 2.0005 H 0 0 0 0 0 0 1.5058 1.0871 -1.3573 H 0 0 0 0 0 0 -0.1800 0.7492 -1.6797 H 0 0 0 0 0 0 0.3419 2.4003 -1.3995 H 0 0 0 0 0 0 0.1937 -0.4888 1.8604 H 0 0 0 0 0 0 0.0241 -0.9951 0.1736 H 0 0 0 0 0 0 1.5639 -0.5567 0.7779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 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 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04400841 > 15.6939 > 6.59909e-05 > 1 > ZINC04400841-1617 $$$$ ZINC04400985 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.1125 -3.0578 -3.8272 C 0 0 0 0 0 0 3.7031 -3.6355 -2.4614 C 0 0 1 0 0 0 2.9333 -4.3887 -2.6433 H 0 0 0 0 0 0 4.8815 -4.3105 -1.7251 C 0 0 0 0 0 0 6.0377 -4.0811 -2.0772 O 0 0 0 0 0 0 4.5497 -5.1302 -0.7124 N 0 0 0 0 0 0 5.3834 -5.8833 0.1555 C 0 0 0 0 0 0 4.8225 -6.3138 1.3746 C 0 0 0 0 0 0 5.5817 -7.0781 2.2806 C 0 0 0 0 0 0 6.9145 -7.4377 1.9830 C 0 0 0 0 0 0 7.4695 -7.0157 0.7542 C 0 0 0 0 0 0 6.7140 -6.2490 -0.1534 C 0 0 0 0 0 0 7.6361 -8.1715 2.8622 N 0 0 0 0 0 0 8.7224 -9.0792 2.4898 C 0 0 0 0 0 0 10.0706 -8.5741 3.0374 C 0 0 0 0 0 0 9.9847 -8.4292 4.4525 O 0 0 0 0 0 0 8.9772 -7.4929 4.8266 C 0 0 0 0 0 0 7.5998 -7.9567 4.3099 C 0 0 0 0 0 0 3.1723 -2.5620 -1.6820 O 0 0 0 0 0 0 2.3393 -2.7835 -0.6402 C 0 0 0 0 0 0 1.9835 -3.9115 -0.2878 O 0 0 0 0 0 0 1.9051 -1.5302 0.0392 C 0 0 0 0 0 0 1.0103 -1.6086 1.1294 C 0 0 0 0 0 0 0.5834 -0.4415 1.7931 C 0 0 0 0 0 0 1.0420 0.8299 1.3824 C 0 0 0 0 0 0 1.9388 0.9096 0.2906 C 0 0 0 0 0 0 2.3657 -0.2576 -0.3739 C 0 0 0 0 0 0 0.5706 2.0454 2.1086 C 0 0 0 0 0 0 -0.2100 2.0090 3.0614 O 0 0 0 0 0 0 1.0850 3.1870 1.6161 O 0 0 0 0 0 0 0.7248 4.4214 2.2106 C 0 0 0 0 0 0 4.8552 -2.2666 -3.7154 H 0 0 0 0 0 0 4.5448 -3.8285 -4.4663 H 0 0 0 0 0 0 3.2530 -2.6369 -4.3482 H 0 0 0 0 0 0 3.5629 -5.1244 -0.4825 H 0 0 0 0 0 0 3.8041 -6.0593 1.6300 H 0 0 0 0 0 0 5.1200 -7.4023 3.2008 H 0 0 0 0 0 0 8.4888 -7.2565 0.4950 H 0 0 0 0 0 0 7.1789 -5.9554 -1.0822 H 0 0 0 0 0 0 8.5091 -10.0632 2.9097 H 0 0 0 0 0 0 8.7771 -9.2242 1.4110 H 0 0 0 0 0 0 10.3470 -7.6245 2.5761 H 0 0 0 0 0 0 10.8623 -9.2855 2.8019 H 0 0 0 0 0 0 9.2227 -6.5048 4.4338 H 0 0 0 0 0 0 8.9604 -7.4064 5.9132 H 0 0 0 0 0 0 6.8524 -7.2132 4.5866 H 0 0 0 0 0 0 7.3129 -8.8877 4.8006 H 0 0 0 0 0 0 0.6437 -2.5691 1.4646 H 0 0 0 0 0 0 -0.1022 -0.5270 2.6252 H 0 0 0 0 0 0 2.3110 1.8653 -0.0499 H 0 0 0 0 0 0 3.0529 -0.1594 -1.2023 H 0 0 0 0 0 0 1.0183 4.4469 3.2609 H 0 0 0 0 0 0 1.2252 5.2418 1.6966 H 0 0 0 0 0 0 -0.3519 4.5840 2.1462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 19 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04400985 > 2_S_19_4_1_3 > 13.8205 > 9.13232e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC04400985-1618 $$$$ ZINC04404763 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.0064 -5.3866 -0.5850 C 0 0 0 0 0 0 7.7988 -6.3284 0.4457 C 0 0 0 0 0 0 6.5266 -6.4666 1.0427 C 0 0 0 0 0 0 5.4474 -5.6662 0.6170 C 0 0 0 0 0 0 5.6808 -4.7223 -0.4263 C 0 0 0 0 0 0 6.9425 -4.5748 -1.0279 C 0 0 0 0 0 0 4.4517 -4.1146 -0.6017 N 0 0 0 0 0 0 4.1960 -3.3748 -1.2348 H 0 0 0 0 0 0 3.6015 -4.6774 0.2785 C 0 0 0 0 0 0 4.1322 -5.6247 1.0491 N 0 0 0 0 0 0 2.1732 -4.2443 0.3634 C 0 0 0 0 0 0 2.1517 -2.8391 0.1724 O 0 0 0 0 0 0 0.9732 -2.2096 0.1389 C 0 0 0 0 0 0 -0.1099 -2.7879 0.2283 O 0 0 0 0 0 0 1.1090 -0.7335 -0.0345 C 0 0 0 0 0 0 -0.0575 0.0510 -0.2003 C 0 0 0 0 0 0 0.0347 1.4475 -0.3694 C 0 0 0 0 0 0 1.2978 2.0679 -0.3681 C 0 0 0 0 0 0 2.4681 1.3033 -0.2047 C 0 0 0 0 0 0 2.3745 -0.0936 -0.0372 C 0 0 0 0 0 0 1.4183 3.8437 -0.5748 S 0 0 0 0 0 0 2.7655 4.1633 -1.0699 O 0 0 0 0 0 0 0.2196 4.3156 -1.2839 O 0 0 0 0 0 0 1.3193 4.4133 1.0564 N 0 0 0 0 0 0 0.0041 4.5156 1.7120 C 0 0 0 0 0 0 -0.3312 5.9793 2.0380 C 0 0 0 0 0 0 0.2977 6.4841 3.3443 C 0 0 0 0 0 0 1.8322 6.4362 3.3612 C 0 0 0 0 0 0 2.3918 5.0057 3.2950 C 0 0 0 0 0 0 2.5557 4.4613 1.8624 C 0 0 0 0 0 0 8.9856 -5.2896 -1.0352 H 0 0 0 0 0 0 8.6191 -6.9485 0.7809 H 0 0 0 0 0 0 6.3629 -7.1845 1.8309 H 0 0 0 0 0 0 7.0992 -3.8546 -1.8162 H 0 0 0 0 0 0 1.7648 -4.5081 1.3401 H 0 0 0 0 0 0 1.5926 -4.7559 -0.4055 H 0 0 0 0 0 0 -1.0323 -0.4180 -0.2028 H 0 0 0 0 0 0 -0.8540 2.0475 -0.5031 H 0 0 0 0 0 0 3.4299 1.7960 -0.2099 H 0 0 0 0 0 0 3.2853 -0.6606 0.0928 H 0 0 0 0 0 0 -0.7583 4.1345 1.0318 H 0 0 0 0 0 0 -0.0442 3.8736 2.5914 H 0 0 0 0 0 0 -1.4140 6.0750 2.1259 H 0 0 0 0 0 0 -0.0460 6.6221 1.2033 H 0 0 0 0 0 0 -0.0964 5.9120 4.1851 H 0 0 0 0 0 0 -0.0231 7.5135 3.5088 H 0 0 0 0 0 0 2.1731 6.8997 4.2877 H 0 0 0 0 0 0 2.2431 7.0434 2.5531 H 0 0 0 0 0 0 1.8012 4.3279 3.9116 H 0 0 0 0 0 0 3.3827 5.0110 3.7511 H 0 0 0 0 0 0 2.9785 3.4573 1.9061 H 0 0 0 0 0 0 3.2863 5.0703 1.3272 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 35 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 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 21 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 30 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04404763 > -10.6442 > 7.32382e-05 > 1 > ZINC04404763-1619 $$$$ ZINC04406190 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5661 -0.7414 1.7810 C 0 0 0 0 0 0 2.1625 -0.7300 2.3179 C 0 0 0 0 0 0 1.7006 -1.5888 3.2902 C 0 0 0 0 0 0 0.0215 -1.2924 3.6746 S 0 0 0 0 0 0 -0.0676 0.0011 2.5172 C 0 0 0 0 0 0 1.1383 0.1744 1.8846 C 0 0 0 0 0 0 1.2022 1.2583 0.8576 C 0 0 0 0 0 0 2.2027 1.5024 0.1855 O 0 0 0 0 0 0 0.0588 1.9501 0.7194 N 0 0 0 0 0 0 0.0561 2.7074 0.0408 H 0 0 0 0 0 0 -1.1193 1.6446 1.4220 C 0 0 0 0 0 0 -1.2378 0.7063 2.3213 N 0 0 0 0 0 0 -2.2876 2.5472 1.0143 C 0 0 2 0 0 0 -2.2072 3.4525 1.6187 H 0 0 0 0 0 0 -3.6632 1.9018 1.2866 C 0 0 0 0 0 0 -2.2111 2.8877 -0.3690 O 0 0 0 0 0 0 -2.6784 4.0739 -0.8124 C 0 0 0 0 0 0 -3.3170 4.8580 -0.1100 O 0 0 0 0 0 0 -2.3589 4.3223 -2.2479 C 0 0 0 0 0 0 -3.1445 5.1864 -2.9312 C 0 0 0 0 0 0 -3.0043 5.6145 -4.3348 C 0 0 0 0 0 0 -1.7470 5.8965 -4.9174 C 0 0 0 0 0 0 -1.6545 6.2797 -6.2695 C 0 0 0 0 0 0 -2.8187 6.3838 -7.0534 C 0 0 0 0 0 0 -4.0750 6.1099 -6.4810 C 0 0 0 0 0 0 -4.1654 5.7286 -5.1281 C 0 0 0 0 0 0 -1.3047 3.6578 -2.8976 N 0 0 0 0 0 0 -0.0589 3.4856 -2.4260 C 0 0 0 0 0 0 0.3132 3.8743 -1.3204 O 0 0 0 0 0 0 0.9241 2.7741 -3.3433 C 0 0 0 0 0 0 2.4498 -2.6713 3.9956 C 0 0 0 0 0 0 4.0488 0.2249 1.9290 H 0 0 0 0 0 0 4.1914 -1.4928 2.2615 H 0 0 0 0 0 0 3.5731 -0.9480 0.7106 H 0 0 0 0 0 0 -3.7887 1.6675 2.3443 H 0 0 0 0 0 0 -4.4773 2.5715 1.0099 H 0 0 0 0 0 0 -3.7850 0.9763 0.7231 H 0 0 0 0 0 0 -3.9665 5.6564 -2.4062 H 0 0 0 0 0 0 -0.8449 5.8483 -4.3249 H 0 0 0 0 0 0 -0.6903 6.5028 -6.7033 H 0 0 0 0 0 0 -2.7492 6.6808 -8.0902 H 0 0 0 0 0 0 -4.9709 6.1936 -7.0794 H 0 0 0 0 0 0 -5.1360 5.5182 -4.7016 H 0 0 0 0 0 0 -1.4760 3.4122 -3.8598 H 0 0 0 0 0 0 0.5061 1.8354 -3.7066 H 0 0 0 0 0 0 1.1756 3.4043 -4.1962 H 0 0 0 0 0 0 1.8449 2.5462 -2.8042 H 0 0 0 0 0 0 3.2993 -2.2615 4.5421 H 0 0 0 0 0 0 1.8123 -3.1907 4.7115 H 0 0 0 0 0 0 2.8241 -3.4093 3.2861 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 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 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 27 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 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04406190 > 13_S_16_11_15_14 > -40.8647 > 8.82428e-05 > 1 > 13_S_16_11_15_14 > 13_S_16_11_15_14 > ZINC04406190-1620 $$$$ ZINC04406190 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1661 -1.4276 3.7758 C 0 0 0 0 0 0 1.9599 -0.5681 2.5600 C 0 0 0 0 0 0 2.7380 -0.6463 1.4217 C 0 0 0 0 0 0 2.2287 0.4943 0.1942 S 0 0 0 0 0 0 0.9689 1.0693 1.2329 C 0 0 0 0 0 0 0.9358 0.4309 2.4367 C 0 0 0 0 0 0 -0.1365 0.8578 3.4159 C 0 0 0 0 0 0 -0.2066 0.3213 4.5205 O 0 0 0 0 0 0 -1.0350 1.8665 3.0224 N 0 0 0 0 0 0 0.1125 2.4867 -0.0150 H 0 0 0 0 0 0 -0.9099 2.4035 1.8399 C 0 0 0 0 0 0 0.0662 2.0597 0.9171 N 0 0 0 0 0 0 -1.8602 3.5041 1.3635 C 0 0 2 0 0 0 -1.4000 4.4528 1.6449 H 0 0 0 0 0 0 -3.2544 3.4256 2.0145 C 0 0 0 0 0 0 -2.0239 3.4439 -0.0515 O 0 0 0 0 0 0 -2.1174 4.5709 -0.7860 C 0 0 0 0 0 0 -2.1801 5.7002 -0.2986 O 0 0 0 0 0 0 -2.1714 4.3019 -2.2527 C 0 0 0 0 0 0 -2.6643 5.2709 -3.0588 C 0 0 0 0 0 0 -2.7850 5.2465 -4.5278 C 0 0 0 0 0 0 -1.7750 4.7126 -5.3611 C 0 0 0 0 0 0 -1.9399 4.6871 -6.7595 C 0 0 0 0 0 0 -3.1177 5.1946 -7.3392 C 0 0 0 0 0 0 -4.1267 5.7324 -6.5183 C 0 0 0 0 0 0 -3.9587 5.7585 -5.1201 C 0 0 0 0 0 0 -1.7737 3.0677 -2.7936 N 0 0 0 0 0 0 -0.6341 2.4080 -2.5301 C 0 0 0 0 0 0 0.2274 2.8067 -1.7474 O 0 0 0 0 0 0 -0.4222 1.0997 -3.2770 C 0 0 0 0 0 0 3.8963 -1.5529 1.1607 C 0 0 0 0 0 0 1.2775 -2.0214 3.9909 H 0 0 0 0 0 0 2.9977 -2.1217 3.6608 H 0 0 0 0 0 0 2.3744 -0.8177 4.6552 H 0 0 0 0 0 0 -3.1907 3.5211 3.0989 H 0 0 0 0 0 0 -3.8992 4.2284 1.6576 H 0 0 0 0 0 0 -3.7420 2.4766 1.7902 H 0 0 0 0 0 0 -2.9938 6.1969 -2.6049 H 0 0 0 0 0 0 -0.8530 4.3431 -4.9361 H 0 0 0 0 0 0 -1.1583 4.2864 -7.3888 H 0 0 0 0 0 0 -3.2442 5.1786 -8.4124 H 0 0 0 0 0 0 -5.0300 6.1271 -6.9608 H 0 0 0 0 0 0 -4.7422 6.1716 -4.5005 H 0 0 0 0 0 0 -2.3543 2.7171 -3.5384 H 0 0 0 0 0 0 -1.2284 0.3994 -3.0583 H 0 0 0 0 0 0 -0.3855 1.2731 -4.3524 H 0 0 0 0 0 0 0.5183 0.6379 -2.9740 H 0 0 0 0 0 0 3.5918 -2.5980 1.2188 H 0 0 0 0 0 0 4.3159 -1.3829 0.1688 H 0 0 0 0 0 0 4.6896 -1.3878 1.8899 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 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 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 27 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 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04406190 > 13_S_16_11_15_14 > -36.681 > 4.73634e-05 > 1 > 13_S_16_11_15_14 > 13_S_16_11_15_14 > ZINC04406190-1621 $$$$ ZINC04406190 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.3290 -0.0863 3.1274 C 0 0 0 0 0 0 2.1804 -0.1652 2.1594 C 0 0 0 0 0 0 2.0606 -1.1278 1.1770 C 0 0 0 0 0 0 0.6250 -0.9807 0.1991 S 0 0 0 0 0 0 0.1127 0.4313 1.0970 C 0 0 0 0 0 0 1.0504 0.7547 2.1215 C 0 0 0 0 0 0 0.6841 1.8899 2.8834 C 0 0 0 0 0 0 1.4678 2.3140 3.9106 O 0 0 0 0 0 0 -0.4415 2.5672 2.6071 N 0 0 0 0 0 0 2.2537 1.7950 3.9380 H 0 0 0 0 0 0 -1.2020 2.1711 1.5892 C 0 0 0 0 0 0 -1.0403 1.0940 0.8175 N 0 0 0 0 0 0 -2.4258 3.0289 1.3023 C 0 0 2 0 0 0 -2.2522 3.9988 1.7719 H 0 0 0 0 0 0 -3.6944 2.4301 1.9222 C 0 0 0 0 0 0 -2.6176 3.1756 -0.0983 O 0 0 0 0 0 0 -2.5239 4.3783 -0.6823 C 0 0 0 0 0 0 -2.6338 5.4485 -0.0828 O 0 0 0 0 0 0 -2.3022 4.2679 -2.1498 C 0 0 0 0 0 0 -2.6814 5.2984 -2.9400 C 0 0 0 0 0 0 -2.5312 5.4215 -4.4014 C 0 0 0 0 0 0 -1.3794 4.9701 -5.0860 C 0 0 0 0 0 0 -1.2874 5.0854 -6.4866 C 0 0 0 0 0 0 -2.3478 5.6520 -7.2181 C 0 0 0 0 0 0 -3.4972 6.1076 -6.5455 C 0 0 0 0 0 0 -3.5860 5.9929 -5.1444 C 0 0 0 0 0 0 -1.7488 3.0977 -2.6912 N 0 0 0 0 0 0 -0.5847 2.5428 -2.3131 C 0 0 0 0 0 0 0.1870 3.0544 -1.5045 O 0 0 0 0 0 0 -0.2209 1.2180 -2.9670 C 0 0 0 0 0 0 3.0160 -2.2407 0.8908 C 0 0 0 0 0 0 2.9827 -0.1511 4.1595 H 0 0 0 0 0 0 4.0471 -0.8942 2.9870 H 0 0 0 0 0 0 3.8802 0.8476 3.0119 H 0 0 0 0 0 0 -3.5791 2.3239 3.0008 H 0 0 0 0 0 0 -4.5575 3.0680 1.7360 H 0 0 0 0 0 0 -3.9019 1.4437 1.5073 H 0 0 0 0 0 0 -3.1286 6.1627 -2.4662 H 0 0 0 0 0 0 -0.5444 4.5571 -4.5391 H 0 0 0 0 0 0 -0.3983 4.7465 -6.9986 H 0 0 0 0 0 0 -2.2770 5.7436 -8.2926 H 0 0 0 0 0 0 -4.3113 6.5469 -7.1037 H 0 0 0 0 0 0 -4.4751 6.3437 -4.6400 H 0 0 0 0 0 0 -2.2549 2.6791 -3.4535 H 0 0 0 0 0 0 -0.9073 0.4374 -2.6385 H 0 0 0 0 0 0 -0.2616 1.2955 -4.0531 H 0 0 0 0 0 0 0.7888 0.9211 -2.6818 H 0 0 0 0 0 0 3.1171 -2.8977 1.7548 H 0 0 0 0 0 0 2.6785 -2.8479 0.0504 H 0 0 0 0 0 0 4.0030 -1.8504 0.6417 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 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 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 7 8 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 15 35 1 0 0 0 15 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 27 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 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 27 44 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 45 1 0 0 0 30 46 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04406190 > 13_S_16_11_15_14 > -67.4005 > 9.34879e-05 > 1 > 13_S_16_11_15_14 > 13_S_16_11_15_14 > ZINC04406190-1622 $$$$ ZINC04407678 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.2582 2.3385 -1.2812 C 0 0 0 0 0 0 6.0728 3.3039 -1.2043 C 0 0 0 0 0 0 4.9100 2.5786 -0.8441 O 0 0 0 0 0 0 3.7249 3.2138 -0.7667 C 0 0 0 0 0 0 3.6053 4.4208 -0.9855 O 0 0 0 0 0 0 2.5863 2.2895 -0.4538 C 0 0 0 0 0 0 1.4139 2.7206 0.1020 C 0 0 0 0 0 0 0.3200 1.8192 0.3077 N 0 0 0 0 0 0 0.4586 0.4765 0.1401 C 0 0 0 0 0 0 -0.4852 -0.3162 0.1485 O 0 0 0 0 0 0 1.8698 -0.0846 0.0014 C 0 0 0 0 0 0 2.7746 0.8191 -0.8476 C 0 0 1 0 0 0 3.7866 0.5090 -0.5869 H 0 0 0 0 0 0 2.5940 0.5517 -2.3420 C 0 0 0 0 0 0 1.6317 1.2498 -3.1081 C 0 0 0 0 0 0 1.4850 0.9808 -4.4824 C 0 0 0 0 0 0 2.2957 0.0116 -5.1023 C 0 0 0 0 0 0 3.2535 -0.6895 -4.3459 C 0 0 0 0 0 0 3.4008 -0.4207 -2.9715 C 0 0 0 0 0 0 -1.0579 2.3237 0.5062 C 0 0 0 0 0 0 -1.4404 2.4472 1.9876 C 0 0 0 0 0 0 -0.5785 2.3363 2.8585 O 0 0 0 0 0 0 -2.7384 2.7030 2.2295 N 0 0 0 0 0 0 -3.4084 2.8762 3.4718 C 0 0 0 0 0 0 -2.8960 2.4273 4.7131 C 0 0 0 0 0 0 -3.6310 2.6206 5.8985 C 0 0 0 0 0 0 -4.8871 3.2574 5.8603 C 0 0 0 0 0 0 -5.4082 3.6938 4.6264 C 0 0 0 0 0 0 -4.6739 3.5007 3.4405 C 0 0 0 0 0 0 -5.6758 3.4615 7.1371 C 0 0 0 0 0 0 1.1880 4.1676 0.5687 C 0 0 0 0 0 0 8.1703 2.8666 -1.5588 H 0 0 0 0 0 0 7.4310 1.8529 -0.3206 H 0 0 0 0 0 0 7.0811 1.5615 -2.0252 H 0 0 0 0 0 0 5.9227 3.7915 -2.1688 H 0 0 0 0 0 0 6.2658 4.0844 -0.4669 H 0 0 0 0 0 0 2.2715 -0.1550 1.0126 H 0 0 0 0 0 0 1.8418 -1.1007 -0.3936 H 0 0 0 0 0 0 0.9978 1.9966 -2.6535 H 0 0 0 0 0 0 0.7487 1.5187 -5.0619 H 0 0 0 0 0 0 2.1820 -0.1949 -6.1567 H 0 0 0 0 0 0 3.8750 -1.4353 -4.8200 H 0 0 0 0 0 0 4.1386 -0.9676 -2.4023 H 0 0 0 0 0 0 -1.1813 3.2925 0.0239 H 0 0 0 0 0 0 -1.7970 1.6942 0.0074 H 0 0 0 0 0 0 -3.3142 2.8200 1.4122 H 0 0 0 0 0 0 -1.9441 1.9228 4.7822 H 0 0 0 0 0 0 -3.2233 2.2725 6.8365 H 0 0 0 0 0 0 -6.3733 4.1776 4.5839 H 0 0 0 0 0 0 -5.0939 3.8443 2.5068 H 0 0 0 0 0 0 -6.3096 2.5957 7.3301 H 0 0 0 0 0 0 -5.0083 3.5954 7.9889 H 0 0 0 0 0 0 -6.3113 4.3447 7.0669 H 0 0 0 0 0 0 0.3847 4.3065 1.2864 H 0 0 0 0 0 0 2.0739 4.5419 1.0826 H 0 0 0 0 0 0 0.9978 4.8171 -0.2864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 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 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 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC04407678 > 12_S_6_14_11_13 > 16.9998 > 6.55874e-05 > 1 > 12_S_6_14_11_13 > 12_S_6_14_11_13 > ZINC04407678-1623 $$$$ ZINC04408146 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.0998 12.3897 1.0479 C 0 0 0 0 0 0 -1.3169 11.2283 0.1314 C 0 0 0 0 0 0 -1.0607 11.1756 -1.2169 C 0 0 0 0 0 0 -1.4629 9.6231 -1.9018 S 0 0 0 0 0 0 -1.9723 9.1000 -0.2969 C 0 0 0 0 0 0 -1.8360 10.0359 0.6439 N 0 0 0 0 0 0 -2.4885 7.8454 0.0837 N 0 0 0 0 0 0 -2.6971 6.7690 -0.6871 C 0 0 0 0 0 0 -2.4478 6.7191 -1.8917 O 0 0 0 0 0 0 -3.2758 5.5466 0.0327 C 0 0 0 0 0 0 -3.6109 4.4556 -0.8980 N 0 0 0 0 0 0 -2.4831 3.6051 -1.3207 C 0 0 0 0 0 0 -2.4248 2.2923 -0.5214 C 0 0 1 0 0 0 -3.3523 1.7271 -0.6168 H 0 0 0 0 0 0 -1.2489 1.3908 -0.8865 C 0 0 0 0 0 0 -1.0010 0.5932 0.3867 C 0 0 0 0 0 0 -1.8186 1.3242 1.4552 C 0 0 0 0 0 0 -2.1843 2.5560 0.8505 O 0 0 0 0 0 0 -4.9080 4.1900 -1.1888 C 0 0 0 0 0 0 -5.8500 4.7759 -0.6534 O 0 0 0 0 0 0 -5.2019 3.1609 -2.2490 C 0 0 0 0 0 0 -4.8588 3.4603 -3.5873 C 0 0 0 0 0 0 -5.1122 2.5410 -4.6202 C 0 0 0 0 0 0 -5.7236 1.3108 -4.3261 C 0 0 0 0 0 0 -6.0914 1.0002 -3.0017 C 0 0 0 0 0 0 -5.8436 1.9244 -1.9498 C 0 0 0 0 0 0 -6.2358 1.5692 -0.6335 C 0 0 0 0 0 0 -6.8518 0.3306 -0.3727 C 0 0 0 0 0 0 -7.0881 -0.5749 -1.4217 C 0 0 0 0 0 0 -6.7090 -0.2392 -2.7338 C 0 0 0 0 0 0 -2.0351 12.7023 1.5123 H 0 0 0 0 0 0 -0.4037 12.1336 1.8469 H 0 0 0 0 0 0 -0.6913 13.2494 0.5170 H 0 0 0 0 0 0 -0.6620 11.9512 -1.8528 H 0 0 0 0 0 0 -2.7317 7.7693 1.0568 H 0 0 0 0 0 0 -4.1263 5.8606 0.6398 H 0 0 0 0 0 0 -2.5328 5.1844 0.7439 H 0 0 0 0 0 0 -1.5450 4.1451 -1.1875 H 0 0 0 0 0 0 -2.5281 3.3949 -2.3881 H 0 0 0 0 0 0 -0.3682 1.9915 -1.1174 H 0 0 0 0 0 0 -1.4615 0.7600 -1.7504 H 0 0 0 0 0 0 -1.3331 -0.4408 0.2880 H 0 0 0 0 0 0 0.0607 0.5828 0.6350 H 0 0 0 0 0 0 -2.7216 0.7625 1.7001 H 0 0 0 0 0 0 -1.2585 1.4864 2.3766 H 0 0 0 0 0 0 -4.3938 4.4085 -3.8224 H 0 0 0 0 0 0 -4.8412 2.7819 -5.6380 H 0 0 0 0 0 0 -5.9162 0.6093 -5.1248 H 0 0 0 0 0 0 -6.0768 2.2379 0.1998 H 0 0 0 0 0 0 -7.1468 0.0785 0.6356 H 0 0 0 0 0 0 -7.5636 -1.5240 -1.2215 H 0 0 0 0 0 0 -6.8975 -0.9386 -3.5352 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04408146 > 13_R_18_12_15_14 > -4.71494 > 0.000151968 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC04408146-1624 $$$$ ZINC04411549 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -7.1785 1.5264 3.2720 C 0 0 0 0 0 0 -7.4987 1.2717 1.8379 C 0 0 0 0 0 0 -6.9683 1.7016 0.6547 C 0 0 0 0 0 0 -7.7095 1.0994 -0.3985 C 0 0 0 0 0 0 -8.6522 0.3310 0.2266 C 0 0 0 0 0 0 -8.5348 0.4214 1.5841 O 0 0 0 0 0 0 -5.8387 2.6067 0.4863 C 0 0 0 0 0 0 -5.8086 3.8142 1.0583 N 0 0 0 0 0 0 -4.6039 4.3718 0.7013 N 0 0 0 0 0 0 -3.9976 3.4521 -0.0475 C 0 0 0 0 0 0 -4.7227 2.3305 -0.2228 N 0 0 0 0 0 0 -4.3754 1.1099 -0.9371 C 0 0 0 0 0 0 -4.1256 -0.0419 0.0476 C 0 0 1 0 0 0 -5.0634 -0.3662 0.5029 H 0 0 0 0 0 0 -3.3897 -1.2474 -0.5291 C 0 0 0 0 0 0 -2.7149 -1.8618 0.6912 C 0 0 0 0 0 0 -2.8206 -0.7797 1.7710 C 0 0 0 0 0 0 -3.2528 0.3813 1.0769 O 0 0 0 0 0 0 -2.4102 3.7060 -0.7657 S 0 0 0 0 0 0 -1.4505 3.7795 0.7849 C 0 0 0 0 0 0 -0.7758 2.4578 1.1510 C 0 0 0 0 0 0 -0.5776 2.1884 2.3326 O 0 0 0 0 0 0 -0.4106 1.6849 0.1126 N 0 0 0 0 0 0 0.2090 0.4060 0.0875 C 0 0 0 0 0 0 0.2502 -0.2556 -1.1686 C 0 0 0 0 0 0 0.8347 -1.5350 -1.3021 C 0 0 0 0 0 0 1.3787 -2.1276 -0.1536 C 0 0 0 0 0 0 1.3552 -1.4906 1.0686 C 0 0 0 0 0 0 0.7830 -0.2187 1.2285 C 0 0 0 0 0 0 1.9453 -2.2797 2.0021 O 0 0 0 0 0 0 2.3503 -3.4410 1.3244 C 0 0 0 0 0 0 1.9825 -3.3358 -0.0274 O 0 0 0 0 0 0 -7.3096 2.5818 3.5120 H 0 0 0 0 0 0 -7.8242 0.9460 3.9309 H 0 0 0 0 0 0 -6.1437 1.2599 3.4882 H 0 0 0 0 0 0 -7.5798 1.2191 -1.4635 H 0 0 0 0 0 0 -9.4495 -0.3104 -0.1211 H 0 0 0 0 0 0 -5.1726 0.8599 -1.6358 H 0 0 0 0 0 0 -3.4851 1.2890 -1.5379 H 0 0 0 0 0 0 -4.0570 -1.9412 -1.0409 H 0 0 0 0 0 0 -2.6282 -0.9249 -1.2395 H 0 0 0 0 0 0 -1.6752 -2.1109 0.4778 H 0 0 0 0 0 0 -3.2162 -2.7745 1.0143 H 0 0 0 0 0 0 -1.8778 -0.6023 2.2887 H 0 0 0 0 0 0 -3.5693 -1.0512 2.5167 H 0 0 0 0 0 0 -2.0788 4.1076 1.6139 H 0 0 0 0 0 0 -0.6716 4.5331 0.6732 H 0 0 0 0 0 0 -0.6905 2.0625 -0.7798 H 0 0 0 0 0 0 -0.1757 0.2124 -2.0439 H 0 0 0 0 0 0 0.8639 -2.0440 -2.2538 H 0 0 0 0 0 0 0.7927 0.2400 2.2051 H 0 0 0 0 0 0 3.4329 -3.5497 1.4021 H 0 0 0 0 0 0 1.8677 -4.3116 1.7700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 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 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 32 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04411549 > 13_R_18_12_15_14 > 8.0602 > 9.27234e-05 > 1 > 13_R_18_12_15_14 > 13_R_18_12_15_14 > ZINC04411549-1625 $$$$ ZINC04414044 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 0.7671 -3.4178 1.6553 C 0 0 0 0 0 0 0.1757 -3.1708 0.2532 C 0 0 0 0 0 0 1.2333 -2.4678 -0.6223 C 0 0 0 0 0 0 -1.0592 -2.2470 0.3806 C 0 0 0 0 0 0 -0.1637 -4.5418 -0.3833 C 0 0 0 0 0 0 0.7482 -5.3339 -0.6081 O 0 0 0 0 0 0 -1.4546 -4.7906 -0.6501 N 0 0 0 0 0 0 -2.0986 -5.9352 -1.1877 C 0 0 0 0 0 0 -1.4233 -7.0625 -1.7145 C 0 0 0 0 0 0 -2.1455 -8.1691 -2.2167 C 0 0 0 0 0 0 -3.5599 -8.1349 -2.1872 C 0 0 0 0 0 0 -4.2360 -7.0136 -1.6717 C 0 0 0 0 0 0 -3.5130 -5.9105 -1.1763 C 0 0 0 0 0 0 -4.1736 -4.8311 -0.6983 N 0 0 0 0 0 0 -5.0699 -4.9837 0.4460 C 0 0 0 0 0 0 -5.3523 -3.6458 1.1511 C 0 0 0 0 0 0 -5.8002 -2.6418 0.1746 N 0 0 0 0 0 0 -4.8108 -2.4304 -0.8884 C 0 0 0 0 0 0 -4.5117 -3.7485 -1.6217 C 0 0 0 0 0 0 -7.0559 -2.1400 0.0829 C 0 0 0 0 0 0 -7.4803 -1.5917 -0.9341 O 0 0 0 0 0 0 -7.9637 -2.2420 1.2780 C 0 0 0 0 0 0 -7.5555 -1.7661 2.5460 C 0 0 0 0 0 0 -8.4277 -1.8432 3.6497 C 0 0 0 0 0 0 -9.7197 -2.3796 3.4899 C 0 0 0 0 0 0 -10.1431 -2.8298 2.2247 C 0 0 0 0 0 0 -9.2704 -2.7533 1.1214 C 0 0 0 0 0 0 -1.3984 -9.3395 -2.7634 C 0 0 0 0 0 0 -0.1699 -9.4017 -2.8200 O 0 0 0 0 0 0 -2.2076 -10.3260 -3.1918 O 0 0 0 0 0 0 -1.6349 -11.5018 -3.7367 C 0 0 0 0 0 0 1.6599 -4.0441 1.6077 H 0 0 0 0 0 0 1.0519 -2.4836 2.1396 H 0 0 0 0 0 0 0.0523 -3.9231 2.3060 H 0 0 0 0 0 0 0.8633 -2.2978 -1.6342 H 0 0 0 0 0 0 1.5175 -1.5005 -0.2078 H 0 0 0 0 0 0 2.1441 -3.0633 -0.7074 H 0 0 0 0 0 0 -1.8323 -2.6828 1.0153 H 0 0 0 0 0 0 -0.7855 -1.2901 0.8261 H 0 0 0 0 0 0 -1.4977 -2.0295 -0.5943 H 0 0 0 0 0 0 -2.1134 -4.0763 -0.3782 H 0 0 0 0 0 0 -0.3445 -7.0991 -1.7431 H 0 0 0 0 0 0 -4.1425 -8.9632 -2.5637 H 0 0 0 0 0 0 -5.3157 -7.0007 -1.6685 H 0 0 0 0 0 0 -6.0088 -5.4220 0.1034 H 0 0 0 0 0 0 -4.6385 -5.6905 1.1574 H 0 0 0 0 0 0 -4.4457 -3.2820 1.6359 H 0 0 0 0 0 0 -6.0660 -3.8316 1.9519 H 0 0 0 0 0 0 -3.9008 -2.0414 -0.4339 H 0 0 0 0 0 0 -5.1215 -1.6717 -1.6091 H 0 0 0 0 0 0 -3.6991 -3.5983 -2.3349 H 0 0 0 0 0 0 -5.3829 -4.0480 -2.2070 H 0 0 0 0 0 0 -6.5712 -1.3386 2.6740 H 0 0 0 0 0 0 -8.1092 -1.4834 4.6176 H 0 0 0 0 0 0 -10.3909 -2.4346 4.3350 H 0 0 0 0 0 0 -11.1400 -3.2270 2.0979 H 0 0 0 0 0 0 -9.6038 -3.0860 0.1481 H 0 0 0 0 0 0 -1.0347 -11.2693 -4.6174 H 0 0 0 0 0 0 -0.9984 -11.9994 -3.0037 H 0 0 0 0 0 0 -2.4210 -12.1959 -4.0330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC04414044 > 16.5801 > 7.2888e-05 > 1 > ZINC04414044-1626 $$$$ ZINC04414962 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.3593 0.4254 -1.3699 C 0 0 0 0 0 0 -0.0067 1.0378 -1.1052 C 0 0 0 0 0 0 -1.1449 0.4318 -1.6791 C 0 0 0 0 0 0 -2.4314 0.9591 -1.4570 C 0 0 0 0 0 0 -2.6042 2.1067 -0.6484 C 0 0 0 0 0 0 -1.4685 2.7227 -0.0872 C 0 0 0 0 0 0 -0.1792 2.1956 -0.3025 C 0 0 0 0 0 0 1.1992 3.0733 0.4599 S 0 0 0 0 0 0 0.7133 4.3386 1.0313 O 0 0 0 0 0 0 1.9424 2.1211 1.2975 O 0 0 0 0 0 0 2.2030 3.4892 -0.8860 N 0 0 0 0 0 0 3.6655 3.4426 -0.6896 C 0 0 0 0 0 0 4.4167 3.4504 -2.0320 C 0 0 0 0 0 0 3.9762 4.6217 -2.9154 C 0 0 0 0 0 0 2.4602 4.5543 -3.1224 C 0 0 0 0 0 0 1.7159 4.5588 -1.7773 C 0 0 0 0 0 0 -3.8652 2.7057 -0.3824 N 0 0 0 0 0 0 -5.1049 2.1940 -0.4890 C 0 0 0 0 0 0 -5.3613 1.0675 -0.9060 O 0 0 0 0 0 0 -6.2464 3.1136 -0.0525 C 0 0 0 0 0 0 -5.7571 4.0515 0.9013 O 0 0 0 0 0 0 -6.5673 5.0145 1.3588 C 0 0 0 0 0 0 -7.7205 5.1796 0.9630 O 0 0 0 0 0 0 -5.9325 5.9291 2.3217 C 0 0 0 0 0 0 -6.3457 7.1877 2.6655 C 0 0 0 0 0 0 -5.4350 7.7106 3.6220 C 0 0 0 0 0 0 -4.4942 6.7505 3.8565 C 0 0 0 0 0 0 -4.7884 5.6408 3.0790 N 0 0 0 0 0 0 -4.0023 4.4169 3.1184 C 0 0 0 0 0 0 1.9526 1.0726 -2.0153 H 0 0 0 0 0 0 1.9060 0.2642 -0.4412 H 0 0 0 0 0 0 1.2703 -0.5419 -1.8644 H 0 0 0 0 0 0 -1.0408 -0.4485 -2.2973 H 0 0 0 0 0 0 -3.2711 0.4651 -1.9236 H 0 0 0 0 0 0 -1.5731 3.6059 0.5250 H 0 0 0 0 0 0 3.9639 4.2918 -0.0730 H 0 0 0 0 0 0 3.9354 2.5445 -0.1326 H 0 0 0 0 0 0 4.2366 2.5093 -2.5536 H 0 0 0 0 0 0 5.4914 3.5004 -1.8533 H 0 0 0 0 0 0 4.4918 4.5865 -3.8755 H 0 0 0 0 0 0 4.2476 5.5672 -2.4442 H 0 0 0 0 0 0 2.2034 3.6513 -3.6783 H 0 0 0 0 0 0 2.1288 5.3958 -3.7319 H 0 0 0 0 0 0 0.6456 4.4337 -1.9458 H 0 0 0 0 0 0 1.8401 5.5188 -1.2732 H 0 0 0 0 0 0 -3.8506 3.6290 0.0252 H 0 0 0 0 0 0 -6.6422 3.6209 -0.9343 H 0 0 0 0 0 0 -7.0506 2.5157 0.3805 H 0 0 0 0 0 0 -7.2160 7.6823 2.2572 H 0 0 0 0 0 0 -5.4696 8.6830 4.0925 H 0 0 0 0 0 0 -3.6415 6.7575 4.5216 H 0 0 0 0 0 0 -3.4277 4.3144 2.1986 H 0 0 0 0 0 0 -3.3065 4.4412 3.9577 H 0 0 0 0 0 0 -4.6555 3.5530 3.2448 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 17 1 0 0 0 6 7 1 0 0 0 6 35 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 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04414962 > 5.72165 > 9.29336e-05 > 1 > ZINC04414962-1627 $$$$ ZINC04423644 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -2.2921 -1.9879 1.0009 C 0 0 0 0 0 0 -1.0220 -1.5016 0.3337 C 0 0 0 0 0 0 -0.1244 -2.4224 -0.2390 C 0 0 0 0 0 0 1.0523 -1.9720 -0.8676 C 0 0 0 0 0 0 1.3578 -0.5883 -0.9235 C 0 0 0 0 0 0 0.4525 0.3278 -0.3301 C 0 0 0 0 0 0 -0.7305 -0.1253 0.2822 C 0 0 0 0 0 0 0.6912 1.6774 -0.3822 O 0 0 0 0 0 0 2.0648 2.0584 -0.4327 C 0 0 0 0 0 0 2.8657 1.2283 -1.4474 C 0 0 0 0 0 0 3.8011 1.7664 -2.0440 O 0 0 0 0 0 0 2.5220 -0.0758 -1.5931 N 0 0 0 0 0 0 3.2877 -0.9171 -2.5312 C 0 0 0 0 0 0 2.6218 -0.8790 -3.8698 C 0 0 0 0 0 0 2.6488 0.1851 -4.6740 N 0 0 0 0 0 0 1.9364 -0.0109 -5.8653 C 0 0 0 0 0 0 1.3767 -1.2598 -5.9537 C 0 0 0 0 0 0 1.7130 -2.2286 -4.5438 S 0 0 0 0 0 0 1.8121 1.0470 -6.9069 C 0 0 0 0 0 0 1.2101 0.8871 -7.9680 O 0 0 0 0 0 0 2.4175 2.1821 -6.5524 N 0 0 0 0 0 0 2.5239 3.4029 -7.3341 C 0 0 1 0 0 0 2.6184 3.1217 -8.3855 H 0 0 0 0 0 0 1.2585 4.2579 -7.1692 C 0 0 0 0 0 0 3.7656 4.1986 -6.9518 C 0 0 0 0 0 0 4.2131 4.2593 -5.6109 C 0 0 0 0 0 0 5.3611 5.0040 -5.2780 C 0 0 0 0 0 0 6.0666 5.6982 -6.2791 C 0 0 0 0 0 0 5.6217 5.6497 -7.6138 C 0 0 0 0 0 0 4.4743 4.9041 -7.9480 C 0 0 0 0 0 0 -2.1089 -2.1923 2.0560 H 0 0 0 0 0 0 -3.0818 -1.2394 0.9281 H 0 0 0 0 0 0 -2.6538 -2.9029 0.5307 H 0 0 0 0 0 0 -0.3393 -3.4812 -0.2068 H 0 0 0 0 0 0 1.6921 -2.7227 -1.3010 H 0 0 0 0 0 0 -1.4122 0.5934 0.7137 H 0 0 0 0 0 0 2.1273 3.1148 -0.6947 H 0 0 0 0 0 0 2.5122 1.9433 0.5551 H 0 0 0 0 0 0 4.3135 -0.5637 -2.6494 H 0 0 0 0 0 0 3.3948 -1.9445 -2.1941 H 0 0 0 0 0 0 0.7852 -1.6469 -6.7706 H 0 0 0 0 0 0 2.8932 2.1305 -5.6617 H 0 0 0 0 0 0 1.3160 5.1590 -7.7804 H 0 0 0 0 0 0 0.3674 3.7100 -7.4775 H 0 0 0 0 0 0 1.1203 4.5689 -6.1333 H 0 0 0 0 0 0 3.6818 3.7425 -4.8243 H 0 0 0 0 0 0 5.6985 5.0419 -4.2522 H 0 0 0 0 0 0 6.9472 6.2690 -6.0224 H 0 0 0 0 0 0 6.1611 6.1843 -8.3823 H 0 0 0 0 0 0 4.1406 4.8740 -8.9752 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 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 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC04423644 > 22_S_21_25_24_23 > 0.915214 > 9.40275e-05 > 1 > 22_S_21_25_24_23 > 22_S_21_25_24_23 > ZINC04423644-1628 $$$$ ZINC04425084 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.9812 -0.1046 -0.1988 C 0 0 0 0 0 0 -1.3765 0.6012 1.0818 C 0 0 0 0 0 0 -2.6073 1.2829 1.1652 C 0 0 0 0 0 0 -2.9739 1.9393 2.3567 C 0 0 0 0 0 0 -2.1164 1.9102 3.4824 C 0 0 0 0 0 0 -0.8780 1.2400 3.3851 C 0 0 0 0 0 0 -0.5117 0.5828 2.1944 C 0 0 0 0 0 0 -2.4837 2.6110 4.7592 C 0 0 0 0 0 0 -1.6159 3.1695 5.4280 O 0 0 0 0 0 0 -3.7858 2.5157 5.0737 N 0 0 0 0 0 0 -4.4300 3.0420 6.1876 C 0 0 0 0 0 0 -3.9210 3.4107 7.3157 N 0 0 0 0 0 0 -4.9234 3.8818 8.1816 C 0 0 0 0 0 0 -4.6496 4.4173 9.4119 C 0 0 0 0 0 0 -5.6956 5.0546 10.2594 C 0 0 0 0 0 0 -6.5335 5.8449 9.8240 O 0 0 0 0 0 0 -5.7677 4.7136 11.7480 C 0 0 0 0 0 0 -3.2741 4.3671 10.0098 C 0 0 0 0 0 0 -2.4627 3.4576 9.8225 O 0 0 0 0 0 0 -2.9991 5.4362 10.8042 O 0 0 0 0 0 0 -1.7243 5.5854 11.4157 C 0 0 0 0 0 0 -1.4048 7.0840 11.4629 C 0 0 0 0 0 0 -1.7551 4.9585 12.8169 C 0 0 0 0 0 0 -6.2103 3.6888 7.4672 C 0 0 0 0 0 0 -5.8874 3.1814 6.2147 C 0 0 0 0 0 0 -6.8546 2.8671 5.2423 C 0 0 0 0 0 0 -8.2106 3.0641 5.5782 C 0 0 0 0 0 0 -8.5633 3.5462 6.8601 C 0 0 0 0 0 0 -7.5695 3.8529 7.8174 C 0 0 0 0 0 0 -1.3144 -1.1423 -0.1748 H 0 0 0 0 0 0 0.1013 -0.0942 -0.3297 H 0 0 0 0 0 0 -1.4282 0.3810 -1.0667 H 0 0 0 0 0 0 -3.2702 1.3121 0.3121 H 0 0 0 0 0 0 -3.9097 2.4775 2.3876 H 0 0 0 0 0 0 -0.2059 1.2299 4.2325 H 0 0 0 0 0 0 0.4381 0.0700 2.1405 H 0 0 0 0 0 0 -4.3455 2.0273 4.3987 H 0 0 0 0 0 0 -5.1884 5.4327 12.3267 H 0 0 0 0 0 0 -6.8015 4.7499 12.0907 H 0 0 0 0 0 0 -5.3770 3.7139 11.9368 H 0 0 0 0 0 0 -0.9535 5.0959 10.8176 H 0 0 0 0 0 0 -1.3840 7.5074 10.4583 H 0 0 0 0 0 0 -2.1500 7.6320 12.0401 H 0 0 0 0 0 0 -0.4297 7.2631 11.9161 H 0 0 0 0 0 0 -1.9686 3.8906 12.7616 H 0 0 0 0 0 0 -0.7936 5.0740 13.3175 H 0 0 0 0 0 0 -2.5181 5.4211 13.4433 H 0 0 0 0 0 0 -6.5766 2.4814 4.2732 H 0 0 0 0 0 0 -8.9846 2.8344 4.8597 H 0 0 0 0 0 0 -9.6053 3.6785 7.1148 H 0 0 0 0 0 0 -7.8814 4.1920 8.7911 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 11 1 0 0 0 10 37 1 0 0 0 11 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 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 48 1 0 0 0 27 28 2 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04425084 > 55.8359 > 7.77889e-05 > 1 > ZINC04425084-1629 $$$$ ZINC04425093 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -12.1343 5.8420 11.2531 C 0 0 0 0 0 0 -10.7844 5.5081 10.6524 C 0 0 0 0 0 0 -9.9305 4.5917 11.2965 C 0 0 0 0 0 0 -8.6741 4.2846 10.7394 C 0 0 0 0 0 0 -8.2509 4.8876 9.5324 C 0 0 0 0 0 0 -9.1152 5.8095 8.8947 C 0 0 0 0 0 0 -10.3722 6.1175 9.4511 C 0 0 0 0 0 0 -6.9369 4.5505 8.9714 C 0 0 0 0 0 0 -6.0515 3.7259 9.5501 N 0 0 0 0 0 0 -4.8879 3.5794 8.8081 N 0 0 0 0 0 0 -4.9176 4.3057 7.6865 C 0 0 0 0 0 0 -6.3960 5.2127 7.4250 S 0 0 0 0 0 0 -3.8778 4.3178 6.7283 N 0 0 0 0 0 0 -2.6020 3.9170 6.8523 C 0 0 0 0 0 0 -2.1073 3.4753 7.8851 O 0 0 0 0 0 0 -1.7641 4.0173 5.5613 C 0 0 0 0 0 0 -0.3192 3.5235 5.7988 C 0 0 0 0 0 0 -1.7352 5.4987 5.1055 C 0 0 0 0 0 0 -2.4146 3.1274 4.5937 N 0 0 0 0 0 0 -2.2858 3.0726 3.2605 C 0 0 0 0 0 0 -1.6134 3.8641 2.6049 O 0 0 0 0 0 0 -3.0476 1.9485 2.6152 C 0 0 0 0 0 0 -4.4112 1.7662 2.9464 C 0 0 0 0 0 0 -5.1650 0.7383 2.3524 C 0 0 0 0 0 0 -4.5599 -0.1167 1.4166 C 0 0 0 0 0 0 -3.2057 0.0558 1.0760 C 0 0 0 0 0 0 -2.4314 1.0881 1.6668 C 0 0 0 0 0 0 -1.0931 1.2716 1.3821 O 0 0 0 0 0 0 -0.5085 0.5219 0.3278 C 0 0 0 0 0 0 -12.0420 6.6824 11.9415 H 0 0 0 0 0 0 -12.8517 6.1102 10.4771 H 0 0 0 0 0 0 -12.5371 4.9906 11.8025 H 0 0 0 0 0 0 -10.2323 4.1202 12.2209 H 0 0 0 0 0 0 -8.0324 3.5789 11.2483 H 0 0 0 0 0 0 -8.8313 6.2965 7.9745 H 0 0 0 0 0 0 -11.0180 6.8256 8.9516 H 0 0 0 0 0 0 -4.1062 4.7195 5.8346 H 0 0 0 0 0 0 0.2745 3.5720 4.8852 H 0 0 0 0 0 0 0.1889 4.1302 6.5498 H 0 0 0 0 0 0 -0.2975 2.4900 6.1481 H 0 0 0 0 0 0 -2.6945 5.8323 4.7097 H 0 0 0 0 0 0 -1.4665 6.1617 5.9296 H 0 0 0 0 0 0 -0.9920 5.6627 4.3244 H 0 0 0 0 0 0 -2.9399 2.3676 5.0007 H 0 0 0 0 0 0 -4.8938 2.4276 3.6506 H 0 0 0 0 0 0 -6.2068 0.6083 2.6093 H 0 0 0 0 0 0 -5.1344 -0.9081 0.9571 H 0 0 0 0 0 0 -2.7804 -0.6280 0.3579 H 0 0 0 0 0 0 -0.4824 -0.5427 0.5632 H 0 0 0 0 0 0 0.5201 0.8515 0.1826 H 0 0 0 0 0 0 -1.0387 0.6741 -0.6133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04425093 > -2.6558 > 9.82469e-05 > 1 > ZINC04425093-1630 $$$$ ZINC04425691 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.4807 0.8913 1.1335 C 0 0 0 0 0 0 6.4314 2.0015 1.0351 C 0 0 0 0 0 0 5.1696 1.4202 0.7550 O 0 0 0 0 0 0 4.0779 2.2045 0.6717 C 0 0 0 0 0 0 4.1267 3.4261 0.8261 O 0 0 0 0 0 0 2.8165 1.4268 0.4424 C 0 0 0 0 0 0 1.6946 1.9814 -0.1082 C 0 0 0 0 0 0 0.4832 1.2271 -0.2319 N 0 0 0 0 0 0 0.4454 -0.1094 0.0177 C 0 0 0 0 0 0 -0.5957 -0.7643 0.0922 O 0 0 0 0 0 0 1.7725 -0.8490 0.1490 C 0 0 0 0 0 0 2.8200 -0.0317 0.9175 C 0 0 2 0 0 0 3.7714 -0.4898 0.6464 H 0 0 0 0 0 0 2.6590 -0.1895 2.4299 C 0 0 0 0 0 0 1.8253 0.6730 3.1797 C 0 0 0 0 0 0 1.6944 0.5024 4.5718 C 0 0 0 0 0 0 2.3913 -0.5300 5.2254 C 0 0 0 0 0 0 3.2195 -1.3938 4.4861 C 0 0 0 0 0 0 3.3523 -1.2251 3.0940 C 0 0 0 0 0 0 2.2650 -0.6920 6.5630 F 0 0 0 0 0 0 -0.8199 1.9020 -0.4307 C 0 0 0 0 0 0 -1.2242 1.9925 -1.9086 C 0 0 0 0 0 0 -0.4143 1.7021 -2.7880 O 0 0 0 0 0 0 -2.4769 2.4239 -2.1397 N 0 0 0 0 0 0 -3.1501 2.6204 -3.3769 C 0 0 0 0 0 0 -4.3077 3.4279 -3.3601 C 0 0 0 0 0 0 -5.0403 3.6562 -4.5407 C 0 0 0 0 0 0 -4.6268 3.0724 -5.7542 C 0 0 0 0 0 0 -3.4808 2.2533 -5.7768 C 0 0 0 0 0 0 -2.7475 2.0246 -4.5967 C 0 0 0 0 0 0 -5.4144 3.3142 -7.0251 C 0 0 0 0 0 0 1.6497 3.4177 -0.6540 C 0 0 0 0 0 0 7.5508 0.3343 0.1991 H 0 0 0 0 0 0 8.4647 1.3070 1.3504 H 0 0 0 0 0 0 7.2319 0.1877 1.9283 H 0 0 0 0 0 0 6.6978 2.7066 0.2464 H 0 0 0 0 0 0 6.3845 2.5579 1.9726 H 0 0 0 0 0 0 1.6228 -1.8294 0.6025 H 0 0 0 0 0 0 2.1243 -1.0276 -0.8675 H 0 0 0 0 0 0 1.2794 1.4720 2.7004 H 0 0 0 0 0 0 1.0591 1.1622 5.1438 H 0 0 0 0 0 0 3.7510 -2.1861 4.9920 H 0 0 0 0 0 0 3.9908 -1.8974 2.5393 H 0 0 0 0 0 0 -1.6230 1.4080 0.1191 H 0 0 0 0 0 0 -0.7980 2.9041 -0.0044 H 0 0 0 0 0 0 -3.0050 2.6749 -1.3204 H 0 0 0 0 0 0 -4.6442 3.8867 -2.4422 H 0 0 0 0 0 0 -5.9214 4.2808 -4.5099 H 0 0 0 0 0 0 -3.1576 1.7915 -6.6985 H 0 0 0 0 0 0 -1.8835 1.3797 -4.6525 H 0 0 0 0 0 0 -6.1752 2.5432 -7.1485 H 0 0 0 0 0 0 -5.9093 4.2854 -6.9993 H 0 0 0 0 0 0 -4.7602 3.2942 -7.8973 H 0 0 0 0 0 0 0.8508 3.6236 -1.3606 H 0 0 0 0 0 0 1.5736 4.1335 0.1652 H 0 0 0 0 0 0 2.5614 3.6403 -1.2091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC04425691 > 12_R_6_14_11_13 > 15.2153 > 0.00011929 > 1 > 12_R_6_14_11_13 > 12_R_6_14_11_13 > ZINC04425691-1631 $$$$ ZINC04425883 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.8580 8.0698 -0.1106 C 0 0 0 0 0 0 3.2883 6.6024 -0.0892 C 0 0 0 0 0 0 2.1196 5.7951 -0.1261 O 0 0 0 0 0 0 2.2634 4.4280 -0.1189 C 0 0 0 0 0 0 3.5062 3.7522 -0.0700 C 0 0 0 0 0 0 3.5472 2.3442 -0.0665 C 0 0 0 0 0 0 2.3632 1.5888 -0.1121 C 0 0 0 0 0 0 1.1242 2.2614 -0.1601 C 0 0 0 0 0 0 1.0775 3.6724 -0.1635 C 0 0 0 0 0 0 -0.0319 1.4592 -0.2033 C 0 0 0 0 0 0 0.0546 0.1148 -0.1972 N 0 0 0 0 0 0 1.2633 -0.4120 -0.1515 C 0 0 0 0 0 0 2.4184 0.2412 -0.1083 N 0 0 0 0 0 0 1.2608 -1.7974 -0.1436 N 0 0 0 0 0 0 2.3102 -2.6624 -0.0988 C 0 0 0 0 0 0 4.7673 -3.1128 -0.1312 C 0 0 2 0 0 0 4.9954 -3.2572 -1.1889 H 0 0 0 0 0 0 4.4507 -4.4893 0.4682 C 0 0 0 0 0 0 3.0557 -4.9871 0.0961 C 0 0 0 0 0 0 2.7596 -6.1722 0.0083 O 0 0 0 0 0 0 2.0443 -3.9911 -0.0725 N 0 0 0 0 0 0 5.9826 -2.4670 0.5103 C 0 0 0 0 0 0 5.8683 -1.7548 1.7247 C 0 0 0 0 0 0 7.0025 -1.1593 2.3110 C 0 0 0 0 0 0 8.2711 -1.2687 1.6905 C 0 0 0 0 0 0 8.3759 -1.9835 0.4817 C 0 0 0 0 0 0 7.2451 -2.5814 -0.1060 C 0 0 0 0 0 0 9.4303 -0.7187 2.1890 O 0 0 0 0 0 0 9.3725 -0.0342 3.4323 C 0 0 0 0 0 0 -1.4337 2.0398 -0.2579 C 0 0 0 0 0 0 2.2904 8.2976 -1.0131 H 0 0 0 0 0 0 2.2294 8.3055 0.7483 H 0 0 0 0 0 0 3.7235 8.7320 -0.0837 H 0 0 0 0 0 0 3.8624 6.4027 0.8169 H 0 0 0 0 0 0 3.9237 6.3949 -0.9517 H 0 0 0 0 0 0 4.4394 4.2939 -0.0349 H 0 0 0 0 0 0 4.5029 1.8456 -0.0291 H 0 0 0 0 0 0 0.1380 4.2041 -0.2003 H 0 0 0 0 0 0 0.3005 -2.1070 -0.1632 H 0 0 0 0 0 0 4.5195 -4.4594 1.5563 H 0 0 0 0 0 0 5.1881 -5.2208 0.1342 H 0 0 0 0 0 0 1.0900 -4.2858 -0.2169 H 0 0 0 0 0 0 4.9147 -1.6601 2.2231 H 0 0 0 0 0 0 6.8773 -0.6236 3.2400 H 0 0 0 0 0 0 9.3416 -2.0729 0.0039 H 0 0 0 0 0 0 7.3634 -3.1243 -1.0330 H 0 0 0 0 0 0 10.3699 0.3187 3.6949 H 0 0 0 0 0 0 8.7191 0.8374 3.3778 H 0 0 0 0 0 0 9.0344 -0.6913 4.2346 H 0 0 0 0 0 0 -1.6245 2.6583 0.6195 H 0 0 0 0 0 0 -1.5563 2.6563 -1.1489 H 0 0 0 0 0 0 -2.1920 1.2566 -0.2864 H 0 0 0 0 0 0 3.5913 -2.2407 -0.0916 N 0 3 0 0 0 0 3.7491 -1.2296 -0.1107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 38 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 39 1 0 0 0 15 21 1 0 0 0 15 53 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 16 53 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 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 28 1 0 0 0 26 27 1 0 0 0 26 45 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 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC04425883 > 16_R_53_22_18_17 > -85.3285 > 7.50798e-05 > 1 > 16_R_53_22_18_17 > 16_R_53_22_18_17 > ZINC04425883-1632 $$$$ ZINC04437049 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 9.3971 2.2405 -4.3479 C 0 0 0 0 0 0 8.3645 2.3515 -3.2454 C 0 0 0 0 0 0 7.3103 3.2813 -3.3545 C 0 0 0 0 0 0 6.3492 3.3833 -2.3306 C 0 0 0 0 0 0 6.4340 2.5545 -1.1924 C 0 0 0 0 0 0 7.4890 1.6239 -1.0844 C 0 0 0 0 0 0 8.4504 1.5223 -2.1084 C 0 0 0 0 0 0 5.3869 2.6599 -0.0957 C 0 0 0 0 0 0 4.1210 2.0616 -0.4880 N 0 0 0 0 0 0 3.8855 0.9961 -1.3370 C 0 0 0 0 0 0 2.5368 0.7800 -1.3623 C 0 0 0 0 0 0 2.0310 1.7711 -0.4730 C 0 0 0 0 0 0 2.9747 2.5280 0.0554 N 0 0 0 0 0 0 0.6806 1.9815 -0.1374 N 0 0 0 0 0 0 -0.4130 1.3294 -0.5545 C 0 0 0 0 0 0 -0.4218 0.3814 -1.3432 O 0 0 0 0 0 0 -1.6780 1.8743 0.0499 C 0 0 0 0 0 0 -2.9664 1.3185 -0.2145 C 0 0 0 0 0 0 -3.7951 2.1154 0.5016 C 0 0 0 0 0 0 -3.1234 3.0843 1.1698 O 0 0 0 0 0 0 -1.7620 2.9171 0.8762 N 0 0 0 0 0 0 -5.2357 1.9753 0.5616 C 0 0 0 0 0 0 -6.0737 2.9461 1.1427 C 0 0 0 0 0 0 -7.4707 2.7648 1.1447 C 0 0 0 0 0 0 -8.0445 1.6052 0.5652 C 0 0 0 0 0 0 -7.1953 0.6365 -0.0073 C 0 0 0 0 0 0 -5.7958 0.8099 -0.0145 C 0 0 0 0 0 0 -4.8873 -0.2848 -0.5960 C 0 0 0 0 0 0 -3.4792 0.1834 -1.0648 C 0 0 0 0 0 0 -9.3970 1.3473 0.5238 O 0 0 0 0 0 0 -10.2792 2.3041 1.0918 C 0 0 0 0 0 0 10.3597 1.9185 -3.9497 H 0 0 0 0 0 0 9.0734 1.5152 -5.0946 H 0 0 0 0 0 0 9.5432 3.2013 -4.8423 H 0 0 0 0 0 0 7.2335 3.9195 -4.2231 H 0 0 0 0 0 0 5.5417 4.0961 -2.4225 H 0 0 0 0 0 0 7.5654 0.9827 -0.2180 H 0 0 0 0 0 0 9.2539 0.8056 -2.0166 H 0 0 0 0 0 0 5.2254 3.7111 0.1480 H 0 0 0 0 0 0 5.7330 2.1701 0.8149 H 0 0 0 0 0 0 4.6910 0.4907 -1.8507 H 0 0 0 0 0 0 2.0048 0.0290 -1.9281 H 0 0 0 0 0 0 0.4907 2.7337 0.5095 H 0 0 0 0 0 0 -5.6438 3.8352 1.5810 H 0 0 0 0 0 0 -8.0798 3.5323 1.5964 H 0 0 0 0 0 0 -7.6313 -0.2533 -0.4376 H 0 0 0 0 0 0 -5.3946 -0.8130 -1.4043 H 0 0 0 0 0 0 -4.7556 -1.0145 0.2039 H 0 0 0 0 0 0 -3.5560 0.5223 -2.0983 H 0 0 0 0 0 0 -2.7983 -0.6680 -1.0821 H 0 0 0 0 0 0 -10.0918 2.4352 2.1583 H 0 0 0 0 0 0 -10.1989 3.2685 0.5884 H 0 0 0 0 0 0 -11.3064 1.9580 0.9782 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04437049 > 18.419 > 9.86128e-05 > 1 > ZINC04437049-1633 $$$$ ZINC04438423 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.0609 2.6359 -1.8718 C 0 0 0 0 0 0 -0.9712 2.8237 -0.8362 C 0 0 0 0 0 0 -0.5862 1.7476 -0.0121 C 0 0 0 0 0 0 0.4210 1.9277 0.9542 C 0 0 0 0 0 0 1.0485 3.1797 1.0999 C 0 0 0 0 0 0 0.6748 4.2644 0.2708 C 0 0 0 0 0 0 -0.3438 4.0777 -0.6882 C 0 0 0 0 0 0 1.2429 5.5623 0.3648 N 0 0 0 0 0 0 2.4001 5.9594 0.9212 C 0 0 0 0 0 0 3.2069 5.2037 1.4619 O 0 0 0 0 0 0 2.6983 7.4711 0.8339 C 0 0 1 0 0 0 1.7777 8.0187 1.0491 H 0 0 0 0 0 0 3.7524 7.9292 1.8553 C 0 0 0 0 0 0 3.1815 7.8115 -0.4656 O 0 0 0 0 0 0 2.3411 7.9784 -1.5021 C 0 0 0 0 0 0 1.1242 7.7883 -1.4839 O 0 0 0 0 0 0 3.0400 8.5083 -2.7492 C 0 0 0 0 0 0 2.7849 9.9291 -3.0090 N 0 0 2 0 0 0 3.3992 11.1128 -1.9276 S 0 0 0 0 0 0 3.0824 12.4149 -2.5279 O 0 0 0 0 0 0 2.9246 10.7784 -0.5774 O 0 0 0 0 0 0 5.1689 10.8504 -2.0114 C 0 0 0 0 0 0 5.8316 10.1874 -0.9623 C 0 0 0 0 0 0 7.2189 9.9630 -1.0497 C 0 0 0 0 0 0 7.9424 10.4000 -2.1814 C 0 0 0 0 0 0 7.2696 11.0678 -3.2351 C 0 0 0 0 0 0 5.8783 11.2893 -3.1439 C 0 0 0 0 0 0 8.0208 11.5513 -4.4627 C 0 0 0 0 0 0 9.4379 10.1467 -2.2486 C 0 0 0 0 0 0 -3.0323 2.8865 -1.4451 H 0 0 0 0 0 0 -1.8899 3.2758 -2.7379 H 0 0 0 0 0 0 -2.0947 1.6030 -2.2196 H 0 0 0 0 0 0 -1.0621 0.7827 -0.1136 H 0 0 0 0 0 0 0.7134 1.1046 1.5896 H 0 0 0 0 0 0 1.8084 3.2852 1.8596 H 0 0 0 0 0 0 -0.6469 4.8997 -1.3212 H 0 0 0 0 0 0 0.7563 6.2947 -0.1379 H 0 0 0 0 0 0 4.7208 7.4670 1.6605 H 0 0 0 0 0 0 3.8823 9.0108 1.8192 H 0 0 0 0 0 0 3.4562 7.6645 2.8708 H 0 0 0 0 0 0 4.1140 8.3349 -2.6742 H 0 0 0 0 0 0 2.6933 7.9284 -3.6042 H 0 0 0 0 0 0 1.7862 10.0957 -3.1208 H 0 0 0 0 0 0 5.2732 9.8521 -0.1008 H 0 0 0 0 0 0 7.7230 9.4532 -0.2410 H 0 0 0 0 0 0 5.3380 11.7938 -3.9323 H 0 0 0 0 0 0 8.7940 12.2663 -4.1806 H 0 0 0 0 0 0 8.4928 10.7142 -4.9774 H 0 0 0 0 0 0 7.3532 12.0446 -5.1698 H 0 0 0 0 0 0 9.9820 11.0888 -2.3190 H 0 0 0 0 0 0 9.7944 9.6216 -1.3620 H 0 0 0 0 0 0 9.6842 9.5374 -3.1184 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 8 1 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 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 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 21 2 0 0 0 19 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04438423 > 11_R_14_9_13_12 > -41.1821 > 9.14267e-05 > 1 > 11_R_14_9_13_12 > 18_R_19_17_43 > 11_R_14_9_13_12 > 18_R_19_17_43 > ZINC04438423-1634 $$$$ ZINC04444314 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 6.9491 -4.4315 -4.2580 C 0 0 0 0 0 0 6.3938 -5.2250 -3.2214 O 0 0 0 0 0 0 7.2143 -5.6249 -2.1855 C 0 0 0 0 0 0 8.5698 -5.2257 -2.0637 C 0 0 0 0 0 0 9.3547 -5.6672 -0.9815 C 0 0 0 0 0 0 8.8011 -6.5207 -0.0112 C 0 0 0 0 0 0 7.4590 -6.9250 -0.1210 C 0 0 0 0 0 0 6.6574 -6.4671 -1.1870 C 0 0 0 0 0 0 5.3352 -6.9082 -1.2593 N 0 0 0 0 0 0 4.3219 -6.1137 -1.0914 C 0 0 0 0 0 0 4.2732 -4.7699 -0.6635 N 0 0 0 0 0 0 3.0134 -4.1945 -0.7948 C 0 0 0 0 0 0 2.0437 -5.0423 -1.1369 C 0 0 0 0 0 0 2.6149 -6.6614 -1.4214 S 0 0 0 0 0 0 2.7426 -2.7924 -0.4449 C 0 0 0 0 0 0 3.3216 -1.7520 -1.2016 C 0 0 0 0 0 0 3.0876 -0.4087 -0.8459 C 0 0 0 0 0 0 2.2706 -0.1041 0.2596 C 0 0 0 0 0 0 1.6996 -1.1511 1.0187 C 0 0 0 0 0 0 1.9288 -2.4950 0.6670 C 0 0 0 0 0 0 0.9358 -0.8284 2.1585 N 0 0 0 0 0 0 0.5632 0.4239 2.4377 C 0 0 0 0 0 0 -0.0457 0.7026 3.4663 O 0 0 0 0 0 0 0.8959 1.5046 1.3908 C 0 0 0 0 0 0 2.0770 1.2080 0.6270 O 0 0 0 0 0 0 5.2798 -4.1426 0.2031 C 0 0 0 0 0 0 5.2690 -4.7240 1.6287 C 0 0 1 0 0 0 5.3264 -5.8128 1.6047 H 0 0 0 0 0 0 6.4019 -4.1659 2.4957 C 0 0 0 0 0 0 5.7365 -3.0280 3.2397 C 0 0 0 0 0 0 4.3433 -3.5946 3.4644 C 0 0 0 0 0 0 4.0594 -4.3104 2.2697 O 0 0 0 0 0 0 7.2955 -3.4689 -3.8800 H 0 0 0 0 0 0 7.7726 -4.9450 -4.7561 H 0 0 0 0 0 0 6.1827 -4.2344 -5.0073 H 0 0 0 0 0 0 9.0350 -4.5801 -2.7917 H 0 0 0 0 0 0 10.3869 -5.3585 -0.9025 H 0 0 0 0 0 0 9.4053 -6.8721 0.8125 H 0 0 0 0 0 0 7.0372 -7.5885 0.6199 H 0 0 0 0 0 0 0.9965 -4.8026 -1.2415 H 0 0 0 0 0 0 3.9534 -1.9863 -2.0468 H 0 0 0 0 0 0 3.5380 0.3899 -1.4167 H 0 0 0 0 0 0 1.5161 -3.3006 1.2574 H 0 0 0 0 0 0 0.6746 -1.5569 2.8025 H 0 0 0 0 0 0 0.0481 1.6126 0.7138 H 0 0 0 0 0 0 1.0315 2.4634 1.8917 H 0 0 0 0 0 0 6.2699 -4.2329 -0.2311 H 0 0 0 0 0 0 5.1312 -3.0669 0.2649 H 0 0 0 0 0 0 6.7279 -4.9279 3.2050 H 0 0 0 0 0 0 7.2752 -3.8543 1.9215 H 0 0 0 0 0 0 6.2444 -2.7628 4.1672 H 0 0 0 0 0 0 5.6830 -2.1398 2.6085 H 0 0 0 0 0 0 4.3414 -4.2893 4.3056 H 0 0 0 0 0 0 3.5981 -2.8218 3.6553 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 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 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04444314 > 27_R_32_26_29_28 > 35.0701 > 8.22338e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC04444314-1635 $$$$ ZINC04444548 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.9845 5.0745 0.4221 C 0 0 0 0 0 0 -4.7817 4.3039 0.0981 N 0 0 0 0 0 0 -5.0321 2.9290 -0.3477 C 0 0 0 0 0 0 -3.5540 4.8350 0.3217 C 0 0 0 0 0 0 -3.3956 5.9090 0.9019 O 0 0 0 0 0 0 -2.3378 4.0744 -0.1368 C 0 0 0 0 0 0 -1.2622 3.8784 0.7548 C 0 0 0 0 0 0 -0.1033 3.1943 0.3393 C 0 0 0 0 0 0 0.0038 2.7007 -0.9779 C 0 0 0 0 0 0 -1.0579 2.9297 -1.8853 C 0 0 0 0 0 0 -2.2147 3.6161 -1.4679 C 0 0 0 0 0 0 1.2083 2.0348 -1.3297 N 0 0 0 0 0 0 1.4623 1.1973 -2.3515 C 0 0 0 0 0 0 0.6303 0.8489 -3.1860 O 0 0 0 0 0 0 2.8877 0.6429 -2.4452 C 0 0 0 0 0 0 3.6793 1.1093 -1.3527 O 0 0 0 0 0 0 4.9602 0.7205 -1.2668 C 0 0 0 0 0 0 5.5263 -0.0241 -2.0668 O 0 0 0 0 0 0 5.6655 1.3116 -0.0443 C 0 0 0 0 0 0 7.0070 0.8483 0.0220 O 0 0 0 0 0 0 7.7861 1.2874 1.0684 C 0 0 0 0 0 0 7.3323 2.1794 2.0823 C 0 0 0 0 0 0 8.1916 2.5867 3.1270 C 0 0 0 0 0 0 9.5052 2.0907 3.1429 C 0 0 0 0 0 0 9.9554 1.2217 2.1594 C 0 0 0 0 0 0 9.1141 0.8069 1.1131 C 0 0 0 0 0 0 11.3894 0.8272 2.3817 C 0 0 0 0 0 0 11.7209 1.4154 3.7747 C 0 0 0 0 0 0 10.5797 2.3911 4.1515 C 0 0 0 0 0 0 -5.8855 6.1136 0.1021 H 0 0 0 0 0 0 -6.8729 4.6733 -0.0664 H 0 0 0 0 0 0 -6.1550 5.0707 1.4993 H 0 0 0 0 0 0 -4.2626 2.2370 -0.0016 H 0 0 0 0 0 0 -5.9798 2.5524 0.0386 H 0 0 0 0 0 0 -5.0745 2.8816 -1.4359 H 0 0 0 0 0 0 -1.3293 4.2578 1.7650 H 0 0 0 0 0 0 0.7006 3.0530 1.0469 H 0 0 0 0 0 0 -1.0017 2.6011 -2.9125 H 0 0 0 0 0 0 -3.0050 3.7974 -2.1817 H 0 0 0 0 0 0 1.9908 2.1575 -0.7056 H 0 0 0 0 0 0 2.8401 -0.4478 -2.4456 H 0 0 0 0 0 0 3.3235 0.9568 -3.3956 H 0 0 0 0 0 0 5.6470 2.3992 -0.1190 H 0 0 0 0 0 0 5.1218 1.0170 0.8537 H 0 0 0 0 0 0 6.3264 2.5683 2.0823 H 0 0 0 0 0 0 7.8464 3.2636 3.8947 H 0 0 0 0 0 0 9.4735 0.1305 0.3514 H 0 0 0 0 0 0 11.5146 -0.2556 2.3494 H 0 0 0 0 0 0 12.0098 1.2741 1.6041 H 0 0 0 0 0 0 11.7224 0.5981 4.4970 H 0 0 0 0 0 0 12.7071 1.8784 3.8164 H 0 0 0 0 0 0 10.8944 3.4295 4.0435 H 0 0 0 0 0 0 10.2246 2.2372 5.1711 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04444548 > 31.9156 > 0.000115117 > 1 > ZINC04444548-1636 $$$$ ZINC04444645 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3283 16.4327 3.2335 C 0 0 0 0 0 0 2.2328 15.4513 2.5171 C 0 0 0 0 0 0 3.5525 15.8179 2.1832 C 0 0 0 0 0 0 4.3873 14.9088 1.5058 C 0 0 0 0 0 0 3.9069 13.6298 1.1635 C 0 0 0 0 0 0 2.5894 13.2513 1.5015 C 0 0 0 0 0 0 1.7544 14.1703 2.1720 C 0 0 0 0 0 0 2.0745 11.9268 1.1632 C 0 0 0 0 0 0 0.9277 11.7685 0.4930 N 0 0 0 0 0 0 0.7383 10.4129 0.3707 N 0 0 0 0 0 0 1.7820 9.8563 0.9803 C 0 0 0 0 0 0 2.6514 10.7481 1.4921 N 0 0 0 0 0 0 3.8768 10.4888 2.2331 C 0 0 0 0 0 0 5.0198 10.0363 1.3148 C 0 0 0 0 0 0 6.1928 9.9122 2.0968 O 0 0 0 0 0 0 7.3111 9.4771 1.3413 C 0 0 0 0 0 0 2.0104 8.1163 1.1301 S 0 0 0 0 0 0 1.7143 7.6364 -0.6117 C 0 0 1 0 0 0 0.8233 8.1594 -0.9606 H 0 0 0 0 0 0 2.9012 8.0596 -1.4985 C 0 0 0 0 0 0 1.3866 6.1435 -0.7857 C 0 0 0 0 0 0 1.4292 5.6415 -1.9067 O 0 0 0 0 0 0 1.0476 5.4713 0.3285 N 0 0 0 0 0 0 0.6819 4.1083 0.5013 C 0 0 0 0 0 0 0.0641 3.7594 1.7215 C 0 0 0 0 0 0 -0.3174 2.4283 1.9769 C 0 0 0 0 0 0 -0.0770 1.4295 1.0146 C 0 0 0 0 0 0 0.5496 1.7626 -0.2031 C 0 0 0 0 0 0 0.9308 3.0960 -0.4581 C 0 0 0 0 0 0 0.8076 0.7301 -1.1936 C 0 0 0 0 0 0 1.0127 -0.0933 -1.9799 N 0 0 0 0 0 0 0.7801 17.0357 2.5093 H 0 0 0 0 0 0 0.6061 15.9106 3.8619 H 0 0 0 0 0 0 1.9061 17.1024 3.8713 H 0 0 0 0 0 0 3.9272 16.7990 2.4386 H 0 0 0 0 0 0 5.3958 15.1955 1.2446 H 0 0 0 0 0 0 4.5513 12.9462 0.6332 H 0 0 0 0 0 0 0.7408 13.8842 2.4167 H 0 0 0 0 0 0 4.1636 11.3860 2.7815 H 0 0 0 0 0 0 3.6753 9.7261 2.9859 H 0 0 0 0 0 0 4.7818 9.0800 0.8472 H 0 0 0 0 0 0 5.1819 10.7588 0.5142 H 0 0 0 0 0 0 7.1332 8.4952 0.9005 H 0 0 0 0 0 0 7.5478 10.1817 0.5429 H 0 0 0 0 0 0 8.1838 9.3999 1.9899 H 0 0 0 0 0 0 2.7245 7.8080 -2.5454 H 0 0 0 0 0 0 3.0680 9.1355 -1.4557 H 0 0 0 0 0 0 3.8212 7.5617 -1.1912 H 0 0 0 0 0 0 1.0304 6.0505 1.1557 H 0 0 0 0 0 0 -0.1298 4.5120 2.4725 H 0 0 0 0 0 0 -0.7952 2.1731 2.9119 H 0 0 0 0 0 0 -0.3708 0.4080 1.2133 H 0 0 0 0 0 0 1.4201 3.3170 -1.3954 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 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 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 30 31 3 0 0 0 M END > ZINC04444645 > 18_S_17_21_20_19 > 2.06785 > 7.08092e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC04444645-1637 $$$$ ZINC04459262 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.6802 -0.3017 0.6021 C 0 0 0 0 0 0 1.2737 0.5892 -0.5880 C 0 0 0 0 0 0 1.8999 0.0365 -1.8802 C 0 0 0 0 0 0 -0.2651 0.7459 -0.7028 C 0 0 2 0 0 0 -0.6871 -0.2349 -0.9358 H 0 0 0 0 0 0 -0.6941 1.7247 -1.8106 C 0 0 0 0 0 0 -0.8149 1.2018 0.5701 N 0 0 0 0 0 0 -1.9779 0.8080 1.1054 C 0 0 0 0 0 0 -2.7623 0.0517 0.5364 O 0 0 0 0 0 0 -2.3111 1.4232 2.4346 C 0 0 0 0 0 0 -1.2988 1.7333 3.3732 C 0 0 0 0 0 0 -1.6319 2.2976 4.6200 C 0 0 0 0 0 0 -2.9811 2.5430 4.9525 C 0 0 0 0 0 0 -3.9939 2.2230 4.0247 C 0 0 0 0 0 0 -3.6595 1.6611 2.7772 C 0 0 0 0 0 0 -3.3375 3.1666 6.2986 C 0 0 0 0 0 0 -2.8687 2.4770 7.5224 N 0 0 0 0 0 0 -2.4387 3.2677 8.6404 C 0 0 0 0 0 0 -2.8500 4.6119 8.8241 C 0 0 0 0 0 0 -2.3641 5.3776 9.9124 C 0 0 0 0 0 0 -1.4586 4.7821 10.8188 C 0 0 0 0 0 0 -1.0588 3.4434 10.6556 C 0 0 0 0 0 0 -1.5618 2.6851 9.5849 C 0 0 0 0 0 0 -1.1794 1.3770 9.4447 O 0 0 0 0 0 0 -2.1770 0.5225 8.8828 C 0 0 0 0 0 0 -2.8196 1.1218 7.6195 C 0 0 0 0 0 0 -3.3284 0.3504 6.8068 O 0 0 0 0 0 0 -2.7757 6.7955 10.1303 C 0 0 0 0 0 0 -2.3686 7.4827 11.0649 O 0 0 0 0 0 0 -3.7519 7.4173 9.1375 C 0 0 0 0 0 0 1.2344 -1.2939 0.5210 H 0 0 0 0 0 0 2.7621 -0.4290 0.6488 H 0 0 0 0 0 0 1.3712 0.1207 1.5580 H 0 0 0 0 0 0 1.7066 1.5762 -0.4162 H 0 0 0 0 0 0 1.7627 0.7151 -2.7216 H 0 0 0 0 0 0 2.9747 -0.1080 -1.7666 H 0 0 0 0 0 0 1.4648 -0.9259 -2.1520 H 0 0 0 0 0 0 -0.2454 2.7089 -1.6747 H 0 0 0 0 0 0 -0.4156 1.3616 -2.7993 H 0 0 0 0 0 0 -1.7776 1.8513 -1.8203 H 0 0 0 0 0 0 -0.2756 1.8625 1.1040 H 0 0 0 0 0 0 -0.2615 1.5286 3.1532 H 0 0 0 0 0 0 -0.8482 2.5306 5.3266 H 0 0 0 0 0 0 -5.0330 2.3926 4.2663 H 0 0 0 0 0 0 -4.4432 1.4054 2.0774 H 0 0 0 0 0 0 -2.9238 4.1728 6.2469 H 0 0 0 0 0 0 -4.4199 3.2778 6.3719 H 0 0 0 0 0 0 -3.5491 5.0572 8.1339 H 0 0 0 0 0 0 -1.0704 5.3509 11.6531 H 0 0 0 0 0 0 -0.3742 2.9930 11.3598 H 0 0 0 0 0 0 -1.7208 -0.4366 8.6368 H 0 0 0 0 0 0 -2.9546 0.3300 9.6228 H 0 0 0 0 0 0 -3.3285 7.4127 8.1337 H 0 0 0 0 0 0 -4.6925 6.8676 9.1337 H 0 0 0 0 0 0 -3.9602 8.4501 9.4164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04459262 > 4_S_7_2_6_5 > 20.7481 > 8.7241e-05 > 1 > 4_S_7_2_6_5 > 4_S_7_2_6_5 > ZINC04459262-1638 $$$$ ZINC04459946 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1472 9.2850 0.0181 C 0 0 0 0 0 0 3.2779 8.4920 1.0121 C 0 0 0 0 0 0 2.0647 7.7079 0.4265 C 0 0 0 0 0 0 2.5838 6.6918 -0.6158 C 0 0 0 0 0 0 1.1014 8.7027 -0.2577 C 0 0 0 0 0 0 1.2889 6.9431 1.5226 C 0 0 0 0 0 0 1.6667 6.9729 2.8868 C 0 0 0 0 0 0 0.9547 6.2340 3.8472 C 0 0 0 0 0 0 -0.1579 5.4647 3.4715 C 0 0 0 0 0 0 -0.5730 5.4207 2.1192 C 0 0 0 0 0 0 0.1607 6.1669 1.1628 C 0 0 0 0 0 0 -1.6771 4.5729 1.7565 N 0 0 0 0 0 0 -2.4076 3.9657 2.7225 C 0 0 0 0 0 0 -3.2738 3.1180 2.4972 O 0 0 0 0 0 0 -2.1643 4.4106 4.1727 C 0 0 0 0 0 0 -0.7947 4.7166 4.4287 O 0 0 0 0 0 0 -1.9646 4.2565 0.3447 C 0 0 0 0 0 0 -1.0824 3.1743 -0.1939 C 0 0 0 0 0 0 -1.3105 2.0306 -0.9068 C 0 0 0 0 0 0 -0.0345 1.4399 -1.1316 C 0 0 0 0 0 0 0.8856 2.2619 -0.5426 C 0 0 0 0 0 0 0.2525 3.3254 0.0277 O 0 0 0 0 0 0 2.3538 2.1671 -0.4484 C 0 0 0 0 0 0 2.9776 1.2693 -1.0104 O 0 0 0 0 0 0 2.9392 3.1161 0.2855 N 0 0 0 0 0 0 4.3708 3.2181 0.5062 C 0 0 0 0 0 0 4.6823 4.1813 1.6026 C 0 0 0 0 0 0 4.0862 4.4762 2.7980 C 0 0 0 0 0 0 4.8684 5.5039 3.3943 C 0 0 0 0 0 0 5.8792 5.7661 2.5141 C 0 0 0 0 0 0 5.7766 4.9704 1.4151 O 0 0 0 0 0 0 4.9555 9.7896 0.5476 H 0 0 0 0 0 0 4.6139 8.6406 -0.7259 H 0 0 0 0 0 0 3.5816 10.0565 -0.5026 H 0 0 0 0 0 0 2.9227 9.1958 1.7661 H 0 0 0 0 0 0 3.9396 7.7945 1.5272 H 0 0 0 0 0 0 1.7865 6.0883 -1.0479 H 0 0 0 0 0 0 3.0785 7.1816 -1.4534 H 0 0 0 0 0 0 3.3032 6.0073 -0.1674 H 0 0 0 0 0 0 0.7297 9.4404 0.4543 H 0 0 0 0 0 0 1.5804 9.2431 -1.0730 H 0 0 0 0 0 0 0.2346 8.2070 -0.6928 H 0 0 0 0 0 0 2.5160 7.5399 3.2331 H 0 0 0 0 0 0 1.2691 6.2505 4.8804 H 0 0 0 0 0 0 -0.1129 6.1372 0.1223 H 0 0 0 0 0 0 -2.4820 3.6220 4.8551 H 0 0 0 0 0 0 -2.7781 5.2868 4.3837 H 0 0 0 0 0 0 -1.8956 5.1444 -0.2793 H 0 0 0 0 0 0 -3.0053 3.9527 0.2175 H 0 0 0 0 0 0 -2.2754 1.6624 -1.2251 H 0 0 0 0 0 0 0.1964 0.5243 -1.6570 H 0 0 0 0 0 0 2.3398 3.8098 0.7082 H 0 0 0 0 0 0 4.7795 2.2377 0.7575 H 0 0 0 0 0 0 4.8519 3.5320 -0.4213 H 0 0 0 0 0 0 3.1965 4.0080 3.1947 H 0 0 0 0 0 0 4.7096 5.9909 4.3454 H 0 0 0 0 0 0 6.7143 6.4522 2.5106 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 6 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 M END > ZINC04459946 > -1.54093 > 8.26639e-05 > 1 > ZINC04459946-1639 $$$$ ZINC04469002 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 11.9013 5.0493 -6.7536 C 0 0 0 0 0 0 11.0343 4.0211 -6.0220 C 0 0 0 0 0 0 9.7158 4.5263 -5.9006 O 0 0 0 0 0 0 8.7707 3.7865 -5.2848 C 0 0 0 0 0 0 9.0020 2.6667 -4.8180 O 0 0 0 0 0 0 7.4246 4.4617 -5.2315 C 0 0 0 0 0 0 7.2328 5.6620 -5.9650 C 0 0 0 0 0 0 5.9952 6.3289 -5.9691 C 0 0 0 0 0 0 4.9172 5.8028 -5.2425 C 0 0 0 0 0 0 5.0810 4.6178 -4.5062 C 0 0 0 0 0 0 6.3270 3.9414 -4.4732 C 0 0 0 0 0 0 6.4850 2.7329 -3.7281 N 0 0 0 0 0 0 5.7933 2.2601 -2.6785 C 0 0 0 0 0 0 4.8371 2.8322 -2.1539 O 0 0 0 0 0 0 6.2881 0.9216 -2.1213 C 0 0 0 0 0 0 5.3790 0.4236 -1.0890 N 0 0 0 0 0 0 4.3851 -0.4368 -1.3164 C 0 0 0 0 0 0 4.0899 -0.9374 -2.4032 O 0 0 0 0 0 0 3.6925 -0.7496 0.0158 C 0 0 2 0 0 0 3.7326 -2.2595 0.3517 C 0 0 0 0 0 0 2.6058 -3.0425 -0.3303 C 0 0 0 0 0 0 1.2344 -2.5123 0.0980 C 0 0 0 0 0 0 1.1237 -0.9950 0.0563 C 0 0 0 0 0 0 2.2717 -0.1565 0.0318 C 0 0 0 0 0 0 2.0872 1.2490 0.0152 C 0 0 0 0 0 0 0.7971 1.8094 0.0201 C 0 0 0 0 0 0 -0.3314 0.9728 0.0457 C 0 0 0 0 0 0 -0.1663 -0.4235 0.0649 C 0 0 0 0 0 0 4.6020 -0.0276 0.8862 N 0 0 0 0 0 0 5.5465 0.6371 0.2200 C 0 0 0 0 0 0 6.4312 1.3076 0.7439 O 0 0 0 0 0 0 12.9238 4.6876 -6.8616 H 0 0 0 0 0 0 11.5112 5.2523 -7.7512 H 0 0 0 0 0 0 11.9361 5.9922 -6.2074 H 0 0 0 0 0 0 11.4459 3.8178 -5.0321 H 0 0 0 0 0 0 11.0214 3.0793 -6.5728 H 0 0 0 0 0 0 8.0333 6.0935 -6.5481 H 0 0 0 0 0 0 5.8712 7.2404 -6.5364 H 0 0 0 0 0 0 3.9603 6.3043 -5.2489 H 0 0 0 0 0 0 4.2208 4.2397 -3.9744 H 0 0 0 0 0 0 7.3080 2.1971 -3.9757 H 0 0 0 0 0 0 7.2926 1.0556 -1.7166 H 0 0 0 0 0 0 6.3738 0.2007 -2.9361 H 0 0 0 0 0 0 4.6982 -2.6890 0.0796 H 0 0 0 0 0 0 3.6365 -2.3934 1.4298 H 0 0 0 0 0 0 2.7031 -2.9549 -1.4132 H 0 0 0 0 0 0 2.6830 -4.1059 -0.1025 H 0 0 0 0 0 0 1.0219 -2.8307 1.1194 H 0 0 0 0 0 0 0.4597 -2.9520 -0.5317 H 0 0 0 0 0 0 2.9356 1.9182 -0.0197 H 0 0 0 0 0 0 0.6763 2.8829 -0.0018 H 0 0 0 0 0 0 -1.3229 1.4016 0.0481 H 0 0 0 0 0 0 -1.0403 -1.0583 0.0866 H 0 0 0 0 0 0 4.4907 0.0245 1.8846 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 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 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 15 43 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 M END > ZINC04469002 > 19_S_29_17_24_20 > -14.17 > 9.66931e-05 > 1 > 19_S_29_17_24_20 > 19_S_29_17_24_20 > ZINC04469002-1640 $$$$ ZINC04470043 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 10.1028 -11.1688 -1.8041 C 0 0 0 0 0 0 10.5465 -10.5950 -0.5833 O 0 0 0 0 0 0 9.9055 -9.4660 -0.1239 C 0 0 0 0 0 0 10.3670 -8.9209 1.0901 C 0 0 0 0 0 0 9.7717 -7.7673 1.6364 C 0 0 0 0 0 0 8.6981 -7.1353 0.9738 C 0 0 0 0 0 0 8.2312 -7.6777 -0.2441 C 0 0 0 0 0 0 8.8275 -8.8322 -0.7899 C 0 0 0 0 0 0 8.0862 -5.9374 1.5491 C 0 0 0 0 0 0 8.4063 -5.3054 2.6847 N 0 0 0 0 0 0 7.5432 -4.2385 2.7856 N 0 0 0 0 0 0 6.7664 -4.3046 1.7042 C 0 0 0 0 0 0 7.0542 -5.3468 0.8878 O 0 0 0 0 0 0 5.4534 -3.2429 1.2192 S 0 0 0 0 0 0 5.5312 -2.0749 2.6201 C 0 0 0 0 0 0 4.5053 -0.9429 2.5716 C 0 0 0 0 0 0 4.5870 -0.0349 3.3941 O 0 0 0 0 0 0 3.5712 -1.0140 1.6068 N 0 0 0 0 0 0 2.4999 -0.1276 1.3110 C 0 0 0 0 0 0 1.9725 0.8012 2.2378 C 0 0 0 0 0 0 0.8892 1.6230 1.8756 C 0 0 0 0 0 0 0.3240 1.5461 0.5887 C 0 0 0 0 0 0 0.8424 0.6119 -0.3443 C 0 0 0 0 0 0 1.9132 -0.2231 0.0319 C 0 0 0 0 0 0 0.3093 0.4310 -1.5962 O 0 0 0 0 0 0 0.3273 1.5706 -2.4393 C 0 0 0 0 0 0 -0.8133 2.5325 -2.1039 C 0 0 0 0 0 0 -0.6016 3.2424 -0.7661 C 0 0 0 0 0 0 -0.7570 2.3478 0.3221 O 0 0 0 0 0 0 9.0626 -11.4906 -1.7387 H 0 0 0 0 0 0 10.2151 -10.4723 -2.6361 H 0 0 0 0 0 0 10.7060 -12.0486 -2.0279 H 0 0 0 0 0 0 11.1884 -9.3955 1.6072 H 0 0 0 0 0 0 10.1430 -7.3671 2.5695 H 0 0 0 0 0 0 7.4104 -7.2110 -0.7693 H 0 0 0 0 0 0 8.4387 -9.2119 -1.7223 H 0 0 0 0 0 0 6.5269 -1.6314 2.6603 H 0 0 0 0 0 0 5.3895 -2.6220 3.5528 H 0 0 0 0 0 0 3.6955 -1.7933 0.9764 H 0 0 0 0 0 0 2.3690 0.8902 3.2381 H 0 0 0 0 0 0 0.4832 2.3183 2.5950 H 0 0 0 0 0 0 2.2829 -0.9404 -0.6855 H 0 0 0 0 0 0 1.2952 2.0734 -2.3939 H 0 0 0 0 0 0 0.2111 1.2194 -3.4648 H 0 0 0 0 0 0 -0.8768 3.2848 -2.8903 H 0 0 0 0 0 0 -1.7667 2.0033 -2.1042 H 0 0 0 0 0 0 0.3712 3.7364 -0.7288 H 0 0 0 0 0 0 -1.3499 4.0271 -0.6528 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 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 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 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 29 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04470043 > 2.33231 > 0.000104669 > 1 > ZINC04470043-1641 $$$$ ZINC04472799 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2660 7.2348 9.8745 C 0 0 0 0 0 0 -1.6835 6.1437 8.8773 C 0 0 0 0 0 0 -2.5853 6.7009 7.7669 C 0 0 0 0 0 0 -2.9877 5.6101 6.7603 C 0 0 0 0 0 0 -3.5921 4.4447 7.4344 N 0 0 0 0 0 0 -2.8286 3.8943 8.5716 C 0 0 0 0 0 0 -2.4279 4.9934 9.5696 C 0 0 0 0 0 0 -4.5340 3.3498 6.4785 S 0 0 0 0 0 0 -5.3410 4.1567 5.5513 O 0 0 0 0 0 0 -5.1702 2.3957 7.3985 O 0 0 0 0 0 0 -3.2818 2.4816 5.5346 C 0 0 0 0 0 0 -2.6647 1.3400 6.0784 C 0 0 0 0 0 0 -1.6689 0.6658 5.3441 C 0 0 0 0 0 0 -1.2857 1.1350 4.0627 C 0 0 0 0 0 0 -1.9284 2.2701 3.5207 C 0 0 0 0 0 0 -2.9222 2.9466 4.2558 C 0 0 0 0 0 0 -0.3034 0.4979 3.2596 N 0 0 0 0 0 0 0.6955 -0.3265 3.6193 C 0 0 0 0 0 0 0.9311 -0.6705 4.7750 O 0 0 0 0 0 0 1.5948 -0.8445 2.4940 C 0 0 0 0 0 0 1.2704 -0.1111 0.8530 S 0 0 0 0 0 0 2.2535 -0.9747 -0.3360 C 0 0 0 0 0 0 1.9643 -0.8046 -1.7042 C 0 0 0 0 0 0 2.7271 -1.4768 -2.6792 C 0 0 0 0 0 0 3.7843 -2.3205 -2.2871 C 0 0 0 0 0 0 4.0785 -2.4896 -0.9201 C 0 0 0 0 0 0 3.3159 -1.8178 0.0560 C 0 0 0 0 0 0 -2.1327 7.6759 10.3682 H 0 0 0 0 0 0 -0.6128 6.8313 10.6489 H 0 0 0 0 0 0 -0.7240 8.0384 9.3750 H 0 0 0 0 0 0 -0.7780 5.7430 8.4189 H 0 0 0 0 0 0 -2.0787 7.5110 7.2410 H 0 0 0 0 0 0 -3.4860 7.1359 8.2035 H 0 0 0 0 0 0 -2.1195 5.2800 6.1888 H 0 0 0 0 0 0 -3.6972 6.0258 6.0433 H 0 0 0 0 0 0 -3.4294 3.1425 9.0855 H 0 0 0 0 0 0 -1.9426 3.3836 8.1927 H 0 0 0 0 0 0 -1.8066 4.5610 10.3549 H 0 0 0 0 0 0 -3.3237 5.3740 10.0630 H 0 0 0 0 0 0 -2.9619 0.9869 7.0552 H 0 0 0 0 0 0 -1.2194 -0.2145 5.7797 H 0 0 0 0 0 0 -1.6611 2.6362 2.5398 H 0 0 0 0 0 0 -3.4133 3.8183 3.8481 H 0 0 0 0 0 0 -0.2986 0.7271 2.2747 H 0 0 0 0 0 0 1.4689 -1.9258 2.4323 H 0 0 0 0 0 0 2.6311 -0.6533 2.7728 H 0 0 0 0 0 0 1.1542 -0.1578 -2.0079 H 0 0 0 0 0 0 2.5007 -1.3444 -3.7273 H 0 0 0 0 0 0 4.3704 -2.8363 -3.0346 H 0 0 0 0 0 0 4.8916 -3.1345 -0.6194 H 0 0 0 0 0 0 3.5651 -1.9588 1.0956 H 0 0 0 0 0 0 1 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 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 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 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 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04472799 > 1.05558 > 9.4991e-05 > 1 > ZINC04472799-1642 $$$$ ZINC04476664 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5167 1.4086 -0.4345 C 0 0 0 0 0 0 -1.0952 1.8236 -0.2217 C 0 0 0 0 0 0 0.0384 1.0655 -0.1660 C 0 0 0 0 0 0 1.1537 1.9296 0.0292 C 0 0 0 0 0 0 0.6665 3.2156 0.0979 C 0 0 0 0 0 0 -0.7185 3.1513 -0.0575 N 0 0 0 0 0 0 -1.6084 4.2515 -0.0503 C 0 0 0 0 0 0 -2.5466 4.4189 1.0036 C 0 0 0 0 0 0 -3.1985 5.5699 0.6649 C 0 0 0 0 0 0 -2.7036 6.0666 -0.4985 O 0 0 0 0 0 0 -1.6850 5.2187 -0.9481 N 0 0 0 0 0 0 -4.2967 6.3452 1.3050 C 0 0 0 0 0 0 1.3831 4.5240 0.2952 C 0 0 0 0 0 0 2.5948 1.5780 0.1415 C 0 0 0 0 0 0 3.4840 2.4149 0.3122 O 0 0 0 0 0 0 2.9357 0.0862 0.0360 C 0 0 0 0 0 0 4.3786 -0.1322 0.1760 N 0 0 0 0 0 0 5.2426 -0.1289 -0.8406 C 0 0 0 0 0 0 4.9632 -0.0964 -2.0404 O 0 0 0 0 0 0 6.6640 -0.2187 -0.2787 C 0 0 1 0 0 0 6.3169 -0.3829 1.1222 N 0 0 0 0 0 0 5.0094 -0.2481 1.3499 C 0 0 0 0 0 0 4.4872 -0.2674 2.4606 O 0 0 0 0 0 0 7.4034 -1.4719 -0.7890 C 0 0 0 0 0 0 7.4437 1.0757 -0.5688 C 0 0 0 0 0 0 7.8144 1.3914 -1.8977 C 0 0 0 0 0 0 8.5343 2.5660 -2.1877 C 0 0 0 0 0 0 8.8969 3.4438 -1.1504 C 0 0 0 0 0 0 8.5362 3.1450 0.1759 C 0 0 0 0 0 0 7.8160 1.9701 0.4663 C 0 0 0 0 0 0 -3.1032 1.5414 0.4745 H 0 0 0 0 0 0 -2.9814 1.9919 -1.2302 H 0 0 0 0 0 0 -2.5760 0.3577 -0.7183 H 0 0 0 0 0 0 0.0644 -0.0099 -0.2668 H 0 0 0 0 0 0 -2.6984 3.7903 1.8660 H 0 0 0 0 0 0 -3.9663 7.3574 1.5380 H 0 0 0 0 0 0 -5.1561 6.4157 0.6383 H 0 0 0 0 0 0 -4.6222 5.8722 2.2312 H 0 0 0 0 0 0 1.9851 4.7647 -0.5812 H 0 0 0 0 0 0 0.7089 5.3607 0.4723 H 0 0 0 0 0 0 2.0537 4.4719 1.1531 H 0 0 0 0 0 0 2.3945 -0.4576 0.8112 H 0 0 0 0 0 0 2.5818 -0.2915 -0.9241 H 0 0 0 0 0 0 6.9972 -0.4636 1.8589 H 0 0 0 0 0 0 6.8430 -2.3837 -0.5781 H 0 0 0 0 0 0 7.5574 -1.4357 -1.8679 H 0 0 0 0 0 0 8.3832 -1.5672 -0.3209 H 0 0 0 0 0 0 7.5346 0.7377 -2.7117 H 0 0 0 0 0 0 8.8029 2.7960 -3.2087 H 0 0 0 0 0 0 9.4455 4.3477 -1.3726 H 0 0 0 0 0 0 8.8083 3.8217 0.9731 H 0 0 0 0 0 0 7.5520 1.7807 1.4958 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 34 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 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 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 16 43 1 0 0 0 17 22 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 24 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04476664 > 20_R_21_18_25_24 > -5.45439 > 0.000131493 > 1 > 20_R_21_18_25_24 > 20_R_21_18_25_24 > ZINC04476664-1643 $$$$ ZINC04483298 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.2314 1.2419 -6.0733 C 0 0 0 0 0 0 -4.5091 0.8050 -4.9317 O 0 0 0 0 0 0 -3.3653 1.4894 -4.5820 C 0 0 0 0 0 0 -2.8813 2.6307 -5.2643 C 0 0 0 0 0 0 -1.7085 3.2768 -4.8310 C 0 0 0 0 0 0 -0.9920 2.7947 -3.7095 C 0 0 0 0 0 0 -1.4628 1.6484 -3.0335 C 0 0 0 0 0 0 -2.6494 1.0106 -3.4679 C 0 0 0 0 0 0 -0.7122 1.2316 -1.9018 N 0 0 0 0 0 0 -0.6534 0.0258 -1.3141 C 0 0 0 0 0 0 -1.3155 -0.9480 -1.6642 O 0 0 0 0 0 0 0.3044 -0.1278 -0.1271 C 0 0 0 0 0 0 0.2461 0.9040 0.9262 N 0 0 2 0 0 0 -1.1019 1.1979 1.4531 C 0 0 0 0 0 0 -1.0080 1.8753 2.8315 C 0 0 0 0 0 0 -0.1800 3.1750 2.8039 C 0 0 0 0 0 0 1.1680 2.9070 2.2853 N 0 0 2 0 0 0 1.2705 2.2596 0.6981 S 0 0 0 0 0 0 2.6355 1.7884 0.4344 O 0 0 0 0 0 0 0.5720 3.1640 -0.2230 O 0 0 0 0 0 0 2.2342 2.6360 3.2654 C 0 0 0 0 0 0 2.0473 1.3621 4.0731 C 0 0 0 0 0 0 1.6135 1.4278 5.4146 C 0 0 0 0 0 0 1.4249 0.2453 6.1564 C 0 0 0 0 0 0 1.6694 -1.0071 5.5605 C 0 0 0 0 0 0 2.1042 -1.0767 4.2230 C 0 0 0 0 0 0 2.2944 0.1055 3.4820 C 0 0 0 0 0 0 0.1640 3.3744 -3.2295 O 0 0 0 0 0 0 0.5991 4.5956 -3.8065 C 0 0 0 0 0 0 -5.6066 2.2577 -5.9426 H 0 0 0 0 0 0 -4.6192 1.1943 -6.9748 H 0 0 0 0 0 0 -6.0918 0.5902 -6.2249 H 0 0 0 0 0 0 -3.3942 3.0345 -6.1233 H 0 0 0 0 0 0 -1.3768 4.1435 -5.3805 H 0 0 0 0 0 0 -3.0391 0.1472 -2.9508 H 0 0 0 0 0 0 -0.0911 1.9472 -1.5351 H 0 0 0 0 0 0 0.1067 -1.0936 0.3385 H 0 0 0 0 0 0 1.3207 -0.1977 -0.5162 H 0 0 0 0 0 0 -1.6346 1.8473 0.7562 H 0 0 0 0 0 0 -1.6758 0.2743 1.5404 H 0 0 0 0 0 0 -2.0138 2.1004 3.1875 H 0 0 0 0 0 0 -0.5936 1.1714 3.5528 H 0 0 0 0 0 0 -0.6622 3.9053 2.1525 H 0 0 0 0 0 0 -0.1234 3.6218 3.7964 H 0 0 0 0 0 0 3.1949 2.5872 2.7511 H 0 0 0 0 0 0 2.3141 3.4872 3.9416 H 0 0 0 0 0 0 1.4193 2.3840 5.8783 H 0 0 0 0 0 0 1.0923 0.2980 7.1831 H 0 0 0 0 0 0 1.5246 -1.9145 6.1289 H 0 0 0 0 0 0 2.2917 -2.0363 3.7634 H 0 0 0 0 0 0 2.6227 0.0462 2.4539 H 0 0 0 0 0 0 0.8745 4.4652 -4.8537 H 0 0 0 0 0 0 -0.1644 5.3704 -3.7249 H 0 0 0 0 0 0 1.4830 4.9471 -3.2742 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 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 12 38 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04483298 > -55.3264 > 6.04116e-05 > 1 > 13_S_18_12_14 > 17_S_18_21_16 > 13_S_18_12_14 > 17_S_18_21_16 > ZINC04483298-1644 $$$$ ZINC04484740 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.4407 -2.2901 -2.9058 C 0 0 0 0 0 0 -2.3287 -3.2226 -3.4200 C 0 0 1 0 0 0 -2.5020 -4.2171 -3.0076 H 0 0 0 0 0 0 -2.4126 -3.4112 -4.9429 C 0 0 0 0 0 0 -3.5027 -3.6415 -5.4620 O 0 0 0 0 0 0 -1.2555 -3.3359 -5.6224 N 0 0 0 0 0 0 -1.0120 -3.4723 -7.0146 C 0 0 0 0 0 0 0.2940 -3.8250 -7.4110 C 0 0 0 0 0 0 0.6121 -3.9591 -8.7746 C 0 0 0 0 0 0 -0.3710 -3.7312 -9.7558 C 0 0 0 0 0 0 -1.6841 -3.3616 -9.3791 C 0 0 0 0 0 0 -1.9929 -3.2295 -8.0057 C 0 0 0 0 0 0 -2.7459 -3.0922 -10.3904 C 0 0 0 0 0 0 -3.8661 -2.6706 -10.1095 O 0 0 0 0 0 0 -2.4151 -3.3592 -11.8548 C 0 0 0 0 0 0 -0.6914 -2.6501 -2.8386 S 0 0 0 0 0 0 -0.7717 -3.2736 -1.1971 C 0 0 0 0 0 0 -0.8964 -4.5733 -0.9422 N 0 0 0 0 0 0 -0.8974 -4.6062 0.4372 C 0 0 0 0 0 0 -1.0005 -5.6978 1.3249 C 0 0 0 0 0 0 -0.9741 -5.4889 2.7205 C 0 0 0 0 0 0 -0.8433 -4.1856 3.2451 C 0 0 0 0 0 0 -0.7392 -3.0806 2.3765 C 0 0 0 0 0 0 -0.7684 -3.2976 0.9857 C 0 0 0 0 0 0 -0.6922 -2.4593 -0.1196 N 0 0 0 0 0 0 -0.5502 -1.0132 -0.1035 C 0 0 0 0 0 0 0.9189 -0.5900 -0.2049 C 0 0 0 0 0 0 0.9794 0.8227 -0.1338 O 0 0 0 0 0 0 2.3038 1.3180 -0.2339 C 0 0 0 0 0 0 -3.3133 -1.2770 -3.2883 H 0 0 0 0 0 0 -4.4271 -2.6380 -3.2165 H 0 0 0 0 0 0 -3.4458 -2.2404 -1.8173 H 0 0 0 0 0 0 -0.4478 -3.2056 -5.0307 H 0 0 0 0 0 0 1.0614 -4.0043 -6.6719 H 0 0 0 0 0 0 1.6141 -4.2367 -9.0683 H 0 0 0 0 0 0 -0.0946 -3.8384 -10.7943 H 0 0 0 0 0 0 -2.9941 -2.9323 -7.7258 H 0 0 0 0 0 0 -2.0917 -4.3909 -11.9890 H 0 0 0 0 0 0 -3.2972 -3.1930 -12.4729 H 0 0 0 0 0 0 -1.6265 -2.6886 -12.1939 H 0 0 0 0 0 0 -1.0996 -6.6939 0.9213 H 0 0 0 0 0 0 -1.0543 -6.3332 3.3921 H 0 0 0 0 0 0 -0.8239 -4.0363 4.3171 H 0 0 0 0 0 0 -0.6389 -2.0813 2.7726 H 0 0 0 0 0 0 -0.9881 -0.6275 0.8173 H 0 0 0 0 0 0 -1.1299 -0.5832 -0.9211 H 0 0 0 0 0 0 1.3510 -0.9388 -1.1445 H 0 0 0 0 0 0 1.4961 -1.0303 0.6101 H 0 0 0 0 0 0 2.7590 1.0404 -1.1856 H 0 0 0 0 0 0 2.2937 2.4063 -0.1721 H 0 0 0 0 0 0 2.9295 0.9416 0.5766 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 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 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 25 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04484740 > 2_S_16_4_1_3 > -6.63947 > 0.00018343 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04484740-1645 $$$$ ZINC04485763 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 7.1927 6.2486 -0.8301 C 0 0 0 0 0 0 6.7093 4.8462 -0.4510 C 0 0 0 0 0 0 5.3010 4.8654 -0.3003 O 0 0 0 0 0 0 4.6540 3.7313 0.0306 C 0 0 0 0 0 0 5.2230 2.6549 0.2175 O 0 0 0 0 0 0 3.1964 3.8981 0.1500 C 0 0 0 0 0 0 2.2220 3.0092 0.5678 C 0 0 0 0 0 0 0.9088 3.5917 0.4774 C 0 0 0 0 0 0 -0.4332 2.9975 0.7846 C 0 0 0 0 0 0 -0.6108 1.8422 1.1611 O 0 0 0 0 0 0 -1.4640 3.8397 0.6088 N 0 0 0 0 0 0 -2.3932 3.4760 0.7686 H 0 0 0 0 0 0 -1.3135 5.1568 0.1535 C 0 0 0 0 0 0 -0.1819 5.7274 -0.1510 N 0 0 0 0 0 0 0.9019 4.8926 0.0330 C 0 0 0 0 0 0 2.5106 5.4439 -0.3111 S 0 0 0 0 0 0 -2.6666 5.8663 0.0442 C 0 0 1 0 0 0 -3.2611 5.6044 0.9214 H 0 0 0 0 0 0 -2.5524 7.4005 0.0212 C 0 0 0 0 0 0 -3.3659 5.4808 -1.1367 O 0 0 0 0 0 0 -4.1455 4.3757 -1.1574 C 0 0 0 0 0 0 -4.2652 3.6454 -0.1710 O 0 0 0 0 0 0 -4.8063 4.1456 -2.4888 C 0 0 0 0 0 0 -4.7544 5.1736 -3.4671 C 0 0 0 0 0 0 -5.3582 5.0174 -4.7280 C 0 0 0 0 0 0 -6.0298 3.8254 -5.0395 C 0 0 0 0 0 0 -6.0938 2.7930 -4.0891 C 0 0 0 0 0 0 -5.4907 2.9355 -2.8194 C 0 0 0 0 0 0 -5.6020 1.7563 -1.8619 C 0 0 0 0 0 0 2.5071 1.6066 1.0439 C 0 0 0 0 0 0 6.9316 6.9741 -0.0593 H 0 0 0 0 0 0 8.2755 6.2656 -0.9536 H 0 0 0 0 0 0 6.7431 6.5772 -1.7674 H 0 0 0 0 0 0 7.1771 4.5249 0.4808 H 0 0 0 0 0 0 6.9893 4.1291 -1.2242 H 0 0 0 0 0 0 -3.5384 7.8642 -0.0054 H 0 0 0 0 0 0 -2.0370 7.7706 0.9082 H 0 0 0 0 0 0 -1.9998 7.7465 -0.8534 H 0 0 0 0 0 0 -4.2524 6.1092 -3.2676 H 0 0 0 0 0 0 -5.3060 5.8143 -5.4558 H 0 0 0 0 0 0 -6.4949 3.7014 -6.0068 H 0 0 0 0 0 0 -6.6128 1.8808 -4.3468 H 0 0 0 0 0 0 -6.1759 2.0320 -0.9768 H 0 0 0 0 0 0 -6.1047 0.9072 -2.3255 H 0 0 0 0 0 0 -4.6143 1.4164 -1.5488 H 0 0 0 0 0 0 2.6253 0.9229 0.2032 H 0 0 0 0 0 0 3.4178 1.5579 1.6400 H 0 0 0 0 0 0 1.7199 1.2105 1.6823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 15 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 11 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 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 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 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 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 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 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04485763 > 17_R_20_13_19_18 > -11.7763 > 0.000111678 > 1 > 17_R_20_13_19_18 > 17_R_20_13_19_18 > ZINC04485763-1646 $$$$ ZINC04485763 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.0677 6.6801 -2.4422 C 0 0 0 0 0 0 6.1097 5.4150 -1.5808 C 0 0 0 0 0 0 4.8081 5.1417 -1.0922 O 0 0 0 0 0 0 4.6074 4.0646 -0.3087 C 0 0 0 0 0 0 5.5035 3.2862 0.0177 O 0 0 0 0 0 0 3.2096 3.9052 0.1231 C 0 0 0 0 0 0 2.6438 3.0352 1.0442 C 0 0 0 0 0 0 1.2127 3.1899 1.1055 C 0 0 0 0 0 0 0.1723 2.4415 1.9207 C 0 0 0 0 0 0 0.5118 1.5210 2.6611 O 0 0 0 0 0 0 -1.1753 2.8265 1.7997 N 0 0 0 0 0 0 -0.9055 5.2044 -0.4432 H 0 0 0 0 0 0 -1.4831 3.7880 0.9793 C 0 0 0 0 0 0 -0.5827 4.4951 0.1997 N 0 0 0 0 0 0 0.7551 4.1748 0.2787 C 0 0 0 0 0 0 2.0084 4.9415 -0.6298 S 0 0 0 0 0 0 -2.9216 4.2430 0.8132 C 0 0 1 0 0 0 -3.5616 3.4818 1.2638 H 0 0 0 0 0 0 -3.1716 5.5905 1.5111 C 0 0 0 0 0 0 -3.2116 4.3801 -0.5736 O 0 0 0 0 0 0 -4.4277 4.0604 -1.0631 C 0 0 0 0 0 0 -5.3661 3.7064 -0.3486 O 0 0 0 0 0 0 -4.4987 4.2119 -2.5563 C 0 0 0 0 0 0 -3.2914 4.1991 -3.3022 C 0 0 0 0 0 0 -3.2954 4.3290 -4.7030 C 0 0 0 0 0 0 -4.5117 4.4736 -5.3887 C 0 0 0 0 0 0 -5.7199 4.4869 -4.6713 C 0 0 0 0 0 0 -5.7298 4.3584 -3.2645 C 0 0 0 0 0 0 -7.0830 4.3960 -2.5673 C 0 0 0 0 0 0 3.4234 2.0429 1.8714 C 0 0 0 0 0 0 5.7236 7.5372 -1.8629 H 0 0 0 0 0 0 7.0575 6.9159 -2.8331 H 0 0 0 0 0 0 5.3941 6.5544 -3.2902 H 0 0 0 0 0 0 6.7982 5.5504 -0.7453 H 0 0 0 0 0 0 6.4695 4.5699 -2.1698 H 0 0 0 0 0 0 -4.2170 5.8862 1.4221 H 0 0 0 0 0 0 -2.9414 5.5239 2.5751 H 0 0 0 0 0 0 -2.5614 6.3878 1.0866 H 0 0 0 0 0 0 -2.3381 4.0725 -2.8100 H 0 0 0 0 0 0 -2.3648 4.3114 -5.2517 H 0 0 0 0 0 0 -4.5197 4.5712 -6.4647 H 0 0 0 0 0 0 -6.6475 4.5979 -5.2145 H 0 0 0 0 0 0 -7.0970 5.1567 -1.7863 H 0 0 0 0 0 0 -7.8884 4.6294 -3.2639 H 0 0 0 0 0 0 -7.3075 3.4288 -2.1165 H 0 0 0 0 0 0 3.4929 1.0786 1.3680 H 0 0 0 0 0 0 4.4372 2.3810 2.0806 H 0 0 0 0 0 0 2.9717 1.8764 2.8479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 15 2 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 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 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 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 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 30 46 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 M END > ZINC04485763 > 17_R_20_13_19_18 > -8.73512 > 0.000101169 > 1 > 17_R_20_13_19_18 > 17_R_20_13_19_18 > ZINC04485763-1647 $$$$ ZINC04485802 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.4631 6.8248 0.9791 C 0 0 0 0 0 0 -6.6226 5.9305 0.0909 C 0 0 0 0 0 0 -7.0201 5.6918 -1.2435 C 0 0 0 0 0 0 -6.2446 4.8645 -2.0799 C 0 0 0 0 0 0 -5.0728 4.2856 -1.5633 C 0 0 0 0 0 0 -4.6478 4.5115 -0.2217 C 0 0 0 0 0 0 -5.4406 5.3431 0.5961 C 0 0 0 0 0 0 -3.4689 3.8371 0.0522 N 0 0 0 0 0 0 -3.2071 3.2302 -1.1037 C 0 0 0 0 0 0 -4.1002 3.4492 -2.0789 N 0 0 0 0 0 0 -4.0276 3.0562 -3.0020 H 0 0 0 0 0 0 -1.8226 2.1993 -1.4045 S 0 0 0 0 0 0 -0.9547 2.4394 0.1756 C 0 0 0 0 0 0 0.3074 1.6510 0.1865 C 0 0 0 0 0 0 1.5533 2.1178 0.2840 N 0 0 0 0 0 0 2.3701 1.0111 0.2416 N 0 0 0 0 0 0 1.5603 -0.0464 0.1193 C 0 0 0 0 0 0 0.2445 0.2972 0.0890 O 0 0 0 0 0 0 1.9231 -1.4592 0.0262 C 0 0 0 0 0 0 0.9293 -2.4521 -0.1088 C 0 0 0 0 0 0 1.2833 -3.8195 -0.1977 C 0 0 0 0 0 0 2.6489 -4.1782 -0.1466 C 0 0 0 0 0 0 3.6584 -3.1969 -0.0168 C 0 0 0 0 0 0 3.2813 -1.8358 0.0714 C 0 0 0 0 0 0 4.9672 -3.6330 0.0188 O 0 0 0 0 0 0 6.0016 -2.6630 0.0901 C 0 0 0 0 0 0 2.9942 -5.5008 -0.2465 O 0 0 0 0 0 0 3.2056 -6.1183 1.0113 C 0 0 0 0 0 0 0.3664 -4.8430 -0.3245 O 0 0 0 0 0 0 -1.0088 -4.5104 -0.4386 C 0 0 0 0 0 0 -7.1610 7.8657 0.8597 H 0 0 0 0 0 0 -8.5204 6.7435 0.7246 H 0 0 0 0 0 0 -7.3509 6.5531 2.0292 H 0 0 0 0 0 0 -7.9236 6.1457 -1.6293 H 0 0 0 0 0 0 -6.5505 4.6837 -3.0990 H 0 0 0 0 0 0 -5.1248 5.5212 1.6121 H 0 0 0 0 0 0 -1.5835 2.1159 1.0051 H 0 0 0 0 0 0 -0.7242 3.4955 0.3188 H 0 0 0 0 0 0 -0.1042 -2.1449 -0.1421 H 0 0 0 0 0 0 4.0211 -1.0564 0.1739 H 0 0 0 0 0 0 6.9677 -3.1675 0.0812 H 0 0 0 0 0 0 5.9754 -1.9872 -0.7658 H 0 0 0 0 0 0 5.9419 -2.0832 1.0121 H 0 0 0 0 0 0 4.0313 -5.6536 1.5517 H 0 0 0 0 0 0 2.3089 -6.0660 1.6304 H 0 0 0 0 0 0 3.4511 -7.1698 0.8644 H 0 0 0 0 0 0 -1.3732 -4.0079 0.4583 H 0 0 0 0 0 0 -1.1965 -3.8809 -1.3095 H 0 0 0 0 0 0 -1.5895 -5.4244 -0.5623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 36 1 0 0 0 8 9 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 37 1 0 0 0 13 38 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 26 43 1 0 0 0 27 28 1 0 0 0 28 44 1 0 0 0 28 45 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 > ZINC04485802 > -15.5451 > 6.26492e-05 > 1 > ZINC04485802-1648 $$$$ ZINC04485991 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -9.1346 -1.6748 8.4846 C 0 0 0 0 0 0 -8.1183 -2.3692 7.6013 C 0 0 0 0 0 0 -8.3230 -3.7133 7.2176 C 0 0 0 0 0 0 -7.3862 -4.3686 6.3940 C 0 0 0 0 0 0 -6.2505 -3.6618 5.9628 C 0 0 0 0 0 0 -6.0208 -2.3049 6.3332 C 0 0 0 0 0 0 -6.9727 -1.6704 7.1582 C 0 0 0 0 0 0 -4.8410 -1.8271 5.7866 N 0 0 0 0 0 0 -4.3875 -2.8813 5.1103 C 0 0 0 0 0 0 -5.1598 -3.9752 5.1736 N 0 0 0 0 0 0 -4.9389 -4.8397 4.7093 H 0 0 0 0 0 0 -2.8981 -2.9187 4.1799 S 0 0 0 0 0 0 -2.3586 -1.2019 4.4172 C 0 0 0 0 0 0 -1.0712 -0.9706 3.6498 C 0 0 0 0 0 0 0.1752 -1.0393 4.3094 C 0 0 0 0 0 0 1.3723 -0.8407 3.5915 C 0 0 0 0 0 0 1.3275 -0.5686 2.2096 C 0 0 0 0 0 0 0.0827 -0.4921 1.5548 C 0 0 0 0 0 0 -1.1146 -0.7044 2.2648 C 0 0 0 0 0 0 0.0217 -0.1405 -0.2018 S 0 0 0 0 0 0 -1.2282 -0.6927 -0.7440 O 0 0 0 0 0 0 1.3189 -0.5003 -0.7929 O 0 0 0 0 0 0 -0.1098 1.5827 -0.2792 N 0 0 0 0 0 0 -1.3929 2.2250 0.0556 C 0 0 0 0 0 0 -1.3603 2.8241 1.4743 C 0 0 0 0 0 0 -0.2379 3.6852 1.6194 O 0 0 0 0 0 0 0.9924 2.9946 1.4418 C 0 0 0 0 0 0 1.0721 2.4096 0.0195 C 0 0 0 0 0 0 -9.9231 -1.2318 7.8755 H 0 0 0 0 0 0 -9.5930 -2.3799 9.1787 H 0 0 0 0 0 0 -8.6690 -0.8831 9.0722 H 0 0 0 0 0 0 -9.2028 -4.2455 7.5550 H 0 0 0 0 0 0 -7.5442 -5.3957 6.1021 H 0 0 0 0 0 0 -6.8069 -0.6429 7.4414 H 0 0 0 0 0 0 -2.2128 -1.0042 5.4800 H 0 0 0 0 0 0 -3.1318 -0.5192 4.0623 H 0 0 0 0 0 0 0.2171 -1.2559 5.3678 H 0 0 0 0 0 0 2.3241 -0.9036 4.0995 H 0 0 0 0 0 0 2.2377 -0.4210 1.6464 H 0 0 0 0 0 0 -2.0579 -0.6648 1.7392 H 0 0 0 0 0 0 -1.5791 3.0187 -0.6683 H 0 0 0 0 0 0 -2.2157 1.5167 -0.0472 H 0 0 0 0 0 0 -1.3301 2.0449 2.2355 H 0 0 0 0 0 0 -2.2689 3.3989 1.6549 H 0 0 0 0 0 0 1.0944 2.2167 2.1984 H 0 0 0 0 0 0 1.8134 3.6938 1.6020 H 0 0 0 0 0 0 1.9879 1.8322 -0.1115 H 0 0 0 0 0 0 1.1154 3.2230 -0.7053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 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 35 1 0 0 0 13 36 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 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 28 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 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04485991 > -23.6923 > 0.000104015 > 1 > ZINC04485991-1649 $$$$ ZINC04486737 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -7.6771 11.4437 7.2320 C 0 0 0 0 0 0 -8.3478 10.0985 6.8907 C 0 0 0 0 0 0 -9.3770 10.3581 5.7692 C 0 0 0 0 0 0 -9.1175 9.5832 8.1228 C 0 0 0 0 0 0 -7.2708 9.0734 6.4914 C 0 0 0 0 0 0 -6.2584 8.7305 7.4170 C 0 0 0 0 0 0 -5.2564 7.7969 7.0917 C 0 0 0 0 0 0 -5.2458 7.1745 5.8224 C 0 0 0 0 0 0 -6.2469 7.5172 4.8913 C 0 0 0 0 0 0 -7.2478 8.4514 5.2199 C 0 0 0 0 0 0 -4.2680 6.2312 5.4047 N 0 0 0 0 0 0 -3.3390 5.5656 6.1153 C 0 0 0 0 0 0 -3.1685 5.6790 7.3263 O 0 0 0 0 0 0 -2.4427 4.6089 5.3253 C 0 0 0 0 0 0 -3.0710 4.2596 4.0939 O 0 0 0 0 0 0 -2.4267 3.4668 3.2179 C 0 0 0 0 0 0 -1.2838 3.0499 3.4162 O 0 0 0 0 0 0 -3.2323 3.1698 1.9802 C 0 0 0 0 0 0 -4.5967 3.5626 1.9438 C 0 0 0 0 0 0 -5.4015 3.3147 0.8185 C 0 0 0 0 0 0 -4.8563 2.6635 -0.2971 C 0 0 0 0 0 0 -3.5105 2.2616 -0.2838 C 0 0 0 0 0 0 -2.6819 2.5008 0.8392 C 0 0 0 0 0 0 -1.3872 2.1063 0.8137 N 0 0 0 0 0 0 -0.4966 1.1644 -0.3219 S 0 0 0 0 0 0 -1.3742 0.0717 -0.7589 O 0 0 0 0 0 0 0.7925 0.8986 0.3259 O 0 0 0 0 0 0 -0.2280 2.3185 -1.7018 C 0 0 0 0 0 0 -7.1071 11.8244 6.3836 H 0 0 0 0 0 0 -8.4147 12.2014 7.4980 H 0 0 0 0 0 0 -6.9897 11.3591 8.0735 H 0 0 0 0 0 0 -9.9136 9.4486 5.4961 H 0 0 0 0 0 0 -10.1266 11.0863 6.0810 H 0 0 0 0 0 0 -8.9032 10.7563 4.8712 H 0 0 0 0 0 0 -8.4680 9.4497 8.9878 H 0 0 0 0 0 0 -9.9056 10.2758 8.4199 H 0 0 0 0 0 0 -9.5872 8.6205 7.9176 H 0 0 0 0 0 0 -6.2383 9.1851 8.3959 H 0 0 0 0 0 0 -4.5053 7.5828 7.8365 H 0 0 0 0 0 0 -6.2624 7.0637 3.9113 H 0 0 0 0 0 0 -7.9913 8.6731 4.4707 H 0 0 0 0 0 0 -4.2881 5.9734 4.4306 H 0 0 0 0 0 0 -2.2564 3.7149 5.9236 H 0 0 0 0 0 0 -1.4834 5.0985 5.1476 H 0 0 0 0 0 0 -5.0611 4.0531 2.7861 H 0 0 0 0 0 0 -6.4395 3.6166 0.8141 H 0 0 0 0 0 0 -5.4710 2.4616 -1.1625 H 0 0 0 0 0 0 -3.1361 1.7509 -1.1572 H 0 0 0 0 0 0 -0.8996 2.2021 1.6988 H 0 0 0 0 0 0 -1.1844 2.6236 -2.1164 H 0 0 0 0 0 0 0.3235 3.1815 -1.3366 H 0 0 0 0 0 0 0.3565 1.8037 -2.4616 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04486737 > -45.9765 > 0.000183213 > 1 > ZINC04486737-1650 $$$$ ZINC04490591 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.5414 0.1253 -1.6799 C 0 0 0 0 0 0 5.1730 0.4234 -0.2165 C 0 0 0 0 0 0 6.3319 1.1463 0.4871 C 0 0 0 0 0 0 3.8670 1.2342 -0.0897 C 0 0 0 0 0 0 2.6103 0.4686 -0.5378 C 0 0 0 0 0 0 1.4131 1.2680 -0.3216 N 0 0 0 0 0 0 0.1715 0.8361 -0.5702 C 0 0 0 0 0 0 -0.0686 -0.2743 -1.0397 O 0 0 0 0 0 0 -0.9222 1.8341 -0.3174 C 0 0 0 0 0 0 -0.8231 2.7816 0.7287 C 0 0 0 0 0 0 -1.8651 3.7011 0.9582 C 0 0 0 0 0 0 -3.0267 3.6751 0.1575 C 0 0 0 0 0 0 -3.1348 2.7236 -0.8778 C 0 0 0 0 0 0 -2.0913 1.8061 -1.1081 C 0 0 0 0 0 0 -4.1476 4.6813 0.4002 C 0 0 0 0 0 0 -4.7451 4.7328 1.7543 N 0 0 0 0 0 0 -5.1315 6.0062 2.2920 C 0 0 0 0 0 0 -5.4013 7.1288 1.4693 C 0 0 0 0 0 0 -5.7302 8.3836 2.0384 C 0 0 0 0 0 0 -5.7866 8.5044 3.4449 C 0 0 0 0 0 0 -5.5387 7.3919 4.2693 C 0 0 0 0 0 0 -5.2332 6.1461 3.6958 C 0 0 0 0 0 0 -5.0101 5.0649 4.5072 O 0 0 0 0 0 0 -5.4203 3.8124 3.9557 C 0 0 0 0 0 0 -4.9289 3.6180 2.5105 C 0 0 0 0 0 0 -4.8093 2.4679 2.0892 O 0 0 0 0 0 0 -6.0160 9.5842 1.1990 C 0 0 0 0 0 0 -6.3024 10.6845 1.6666 O 0 0 0 0 0 0 -5.9464 9.4300 -0.3164 C 0 0 0 0 0 0 6.4818 -0.4235 -1.7431 H 0 0 0 0 0 0 4.7857 -0.4865 -2.1723 H 0 0 0 0 0 0 5.6564 1.0429 -2.2578 H 0 0 0 0 0 0 5.0303 -0.5307 0.2941 H 0 0 0 0 0 0 6.1118 1.3156 1.5418 H 0 0 0 0 0 0 7.2502 0.5599 0.4387 H 0 0 0 0 0 0 6.5338 2.1157 0.0300 H 0 0 0 0 0 0 3.9573 2.1626 -0.6559 H 0 0 0 0 0 0 3.7373 1.5258 0.9538 H 0 0 0 0 0 0 2.5211 -0.4690 0.0143 H 0 0 0 0 0 0 2.6690 0.2096 -1.5959 H 0 0 0 0 0 0 1.5144 2.2145 0.0055 H 0 0 0 0 0 0 0.0435 2.8029 1.3727 H 0 0 0 0 0 0 -1.7753 4.4200 1.7600 H 0 0 0 0 0 0 -4.0215 2.6806 -1.4933 H 0 0 0 0 0 0 -2.1885 1.0706 -1.8947 H 0 0 0 0 0 0 -3.7064 5.6431 0.1424 H 0 0 0 0 0 0 -4.9533 4.5065 -0.3137 H 0 0 0 0 0 0 -5.3661 7.0271 0.3961 H 0 0 0 0 0 0 -6.0297 9.4550 3.9003 H 0 0 0 0 0 0 -5.5945 7.4910 5.3438 H 0 0 0 0 0 0 -5.0322 3.0085 4.5814 H 0 0 0 0 0 0 -6.5084 3.7411 3.9761 H 0 0 0 0 0 0 -4.9474 9.1211 -0.6222 H 0 0 0 0 0 0 -6.6714 8.6916 -0.6574 H 0 0 0 0 0 0 -6.1735 10.3806 -0.7987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 25 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC04490591 > 26.913 > 0.000123107 > 1 > ZINC04490591-1651 $$$$ ZINC04492123 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.2041 1.2857 -2.6945 C 0 0 0 0 0 0 0.2122 1.6617 -1.6464 C 0 0 0 0 0 0 -0.7923 0.8931 -1.1211 C 0 0 0 0 0 0 -1.5721 1.5648 -0.1225 C 0 0 0 0 0 0 -1.1327 2.8570 0.0917 C 0 0 0 0 0 0 0.2310 3.2437 -0.9266 S 0 0 0 0 0 0 -1.6560 3.8963 1.0341 C 0 0 0 0 0 0 -2.7041 0.9559 0.5881 C 0 0 0 0 0 0 -3.3977 1.5150 1.4388 O 0 0 0 0 0 0 -3.0246 -0.4942 0.2181 C 0 0 0 0 0 0 -4.1993 -1.0853 1.0220 C 0 0 0 0 0 0 -4.3168 -2.5948 0.8592 C 0 0 0 0 0 0 -3.5352 -3.2474 0.1652 O 0 0 0 0 0 0 -5.3617 -3.1056 1.5288 O 0 0 0 0 0 0 -5.6144 -4.5097 1.5214 C 0 0 1 0 0 0 -4.6646 -5.0467 1.4854 H 0 0 0 0 0 0 -6.2779 -4.8573 2.8651 C 0 0 0 0 0 0 -6.4451 -4.9314 0.3052 C 0 0 0 0 0 0 -5.6720 -4.9756 -0.8554 N 0 0 0 0 0 0 -4.7002 -4.7011 -0.8122 H 0 0 0 0 0 0 -6.1700 -5.3119 -2.0513 C 0 0 0 0 0 0 -5.4813 -5.3333 -3.0690 O 0 0 0 0 0 0 -7.6319 -5.6584 -2.0617 C 0 0 0 0 0 0 -8.2895 -6.0426 -3.2491 C 0 0 0 0 0 0 -9.6622 -6.3567 -3.2212 C 0 0 0 0 0 0 -10.3754 -6.2861 -2.0086 C 0 0 0 0 0 0 -9.7199 -5.9022 -0.8220 C 0 0 0 0 0 0 -8.3461 -5.5861 -0.8381 C 0 0 0 0 0 0 -7.7142 -5.2077 0.3592 N 0 0 0 0 0 0 1.1224 1.9465 -3.5578 H 0 0 0 0 0 0 2.2208 1.3607 -2.3082 H 0 0 0 0 0 0 1.0493 0.2628 -3.0381 H 0 0 0 0 0 0 -0.9830 -0.1247 -1.4282 H 0 0 0 0 0 0 -1.0821 4.8206 0.9646 H 0 0 0 0 0 0 -2.6966 4.1344 0.8123 H 0 0 0 0 0 0 -1.6018 3.5490 2.0662 H 0 0 0 0 0 0 -3.2450 -0.5473 -0.8479 H 0 0 0 0 0 0 -2.1260 -1.0868 0.3919 H 0 0 0 0 0 0 -4.0728 -0.8734 2.0842 H 0 0 0 0 0 0 -5.1359 -0.6183 0.7167 H 0 0 0 0 0 0 -6.4836 -5.9258 2.9385 H 0 0 0 0 0 0 -5.6316 -4.5874 3.7001 H 0 0 0 0 0 0 -7.2225 -4.3267 2.9922 H 0 0 0 0 0 0 -7.7404 -6.0949 -4.1790 H 0 0 0 0 0 0 -10.1673 -6.6509 -4.1300 H 0 0 0 0 0 0 -11.4284 -6.5264 -1.9875 H 0 0 0 0 0 0 -10.2759 -5.8509 0.1031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 29 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 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 29 1 0 0 0 M END > ZINC04492123 > 15_S_14_18_17_16 > -38.3801 > 0.000115342 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04492123-1652 $$$$ ZINC04492123 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0568 1.9396 -0.6918 C 0 0 0 0 0 0 0.6282 2.1138 -0.3013 C 0 0 0 0 0 0 -0.3565 1.1629 -0.2588 C 0 0 0 0 0 0 -1.6302 1.6684 0.1636 C 0 0 0 0 0 0 -1.5828 3.0217 0.4376 C 0 0 0 0 0 0 0.0173 3.6687 0.1785 S 0 0 0 0 0 0 -2.6729 3.9378 0.9005 C 0 0 0 0 0 0 -2.8422 0.8486 0.2899 C 0 0 0 0 0 0 -3.9490 1.2589 0.6437 O 0 0 0 0 0 0 -2.6865 -0.6340 -0.0553 C 0 0 0 0 0 0 -3.9850 -1.4424 0.1294 C 0 0 0 0 0 0 -3.7563 -2.9452 0.0325 C 0 0 0 0 0 0 -2.6446 -3.4232 -0.1899 O 0 0 0 0 0 0 -4.8877 -3.6396 0.2237 O 0 0 0 0 0 0 -4.8869 -5.0625 0.1337 C 0 0 1 0 0 0 -4.0132 -5.4138 -0.4189 H 0 0 0 0 0 0 -4.8398 -5.6392 1.5576 C 0 0 0 0 0 0 -6.1202 -5.5326 -0.6183 C 0 0 0 0 0 0 -6.0480 -6.5049 -1.4759 N 0 0 0 0 0 0 -7.2236 -4.0757 0.3714 H 0 0 0 0 0 0 -7.2296 -6.8946 -2.1203 C 0 0 0 0 0 0 -7.2664 -7.8029 -2.9494 O 0 0 0 0 0 0 -8.5173 -6.1643 -1.7767 C 0 0 0 0 0 0 -9.7490 -6.4959 -2.3822 C 0 0 0 0 0 0 -10.9179 -5.7887 -2.0349 C 0 0 0 0 0 0 -10.8620 -4.7494 -1.0842 C 0 0 0 0 0 0 -9.6378 -4.4113 -0.4745 C 0 0 0 0 0 0 -8.4711 -5.1209 -0.8229 C 0 0 0 0 0 0 -7.2766 -4.8465 -0.2784 N 0 0 0 0 0 0 2.2996 2.5611 -1.5540 H 0 0 0 0 0 0 2.7182 2.2257 0.1263 H 0 0 0 0 0 0 2.2729 0.9034 -0.9524 H 0 0 0 0 0 0 -0.1932 0.1271 -0.5184 H 0 0 0 0 0 0 -2.3078 4.9573 1.0271 H 0 0 0 0 0 0 -3.4905 3.9654 0.1798 H 0 0 0 0 0 0 -3.0776 3.6090 1.8579 H 0 0 0 0 0 0 -2.3410 -0.7240 -1.0850 H 0 0 0 0 0 0 -1.9051 -1.0461 0.5839 H 0 0 0 0 0 0 -4.4221 -1.2317 1.1058 H 0 0 0 0 0 0 -4.7203 -1.1457 -0.6185 H 0 0 0 0 0 0 -4.8433 -6.7296 1.5339 H 0 0 0 0 0 0 -3.9312 -5.3273 2.0728 H 0 0 0 0 0 0 -5.6922 -5.3157 2.1552 H 0 0 0 0 0 0 -9.8010 -7.2904 -3.1131 H 0 0 0 0 0 0 -11.8592 -6.0445 -2.5003 H 0 0 0 0 0 0 -11.7613 -4.2108 -0.8231 H 0 0 0 0 0 0 -9.6093 -3.6126 0.2522 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 29 1 0 0 0 18 19 2 0 0 0 19 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 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 M END > ZINC04492123 > 15_S_14_18_17_16 > -27.8862 > 6.00293e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04492123-1653 $$$$ ZINC04492123 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 -0.0252 2.0446 -2.8207 C 0 0 0 0 0 0 -0.8229 2.0385 -1.5609 C 0 0 0 0 0 0 -1.3803 0.9636 -0.9208 C 0 0 0 0 0 0 -2.0895 1.3081 0.2770 C 0 0 0 0 0 0 -2.0518 2.6665 0.5257 C 0 0 0 0 0 0 -1.1528 3.5155 -0.7060 S 0 0 0 0 0 0 -2.6538 3.4440 1.6549 C 0 0 0 0 0 0 -2.7719 0.3351 1.1404 C 0 0 0 0 0 0 -3.3592 0.6016 2.1902 O 0 0 0 0 0 0 -2.7257 -1.1210 0.6726 C 0 0 0 0 0 0 -3.5409 -2.0785 1.5628 C 0 0 0 0 0 0 -3.7541 -3.4373 0.9080 C 0 0 0 0 0 0 -3.1926 -3.7506 -0.1423 O 0 0 0 0 0 0 -4.5880 -4.2105 1.6096 O 0 0 0 0 0 0 -4.9592 -5.4848 1.0950 C 0 0 1 0 0 0 -4.0573 -6.0108 0.7764 H 0 0 0 0 0 0 -5.6013 -6.2812 2.2371 C 0 0 0 0 0 0 -5.9026 -5.3891 -0.1002 C 0 0 0 0 0 0 -5.8201 -6.3668 -0.9930 N 0 0 0 0 0 0 -7.0535 -7.1276 -3.7319 H 0 0 0 0 0 0 -6.6597 -6.3238 -2.0315 C 0 0 0 0 0 0 -6.5528 -7.3161 -2.9592 O 0 0 0 0 0 0 -7.6156 -5.3000 -2.1683 C 0 0 0 0 0 0 -8.5270 -5.2246 -3.2477 C 0 0 0 0 0 0 -9.4545 -4.1666 -3.3064 C 0 0 0 0 0 0 -9.4740 -3.1913 -2.2924 C 0 0 0 0 0 0 -8.5659 -3.2780 -1.2203 C 0 0 0 0 0 0 -7.6298 -4.3256 -1.1422 C 0 0 0 0 0 0 -6.7789 -4.3879 -0.1110 N 0 0 0 0 0 0 -0.4952 2.6793 -3.5722 H 0 0 0 0 0 0 0.9800 2.4255 -2.6389 H 0 0 0 0 0 0 0.0654 1.0411 -3.2371 H 0 0 0 0 0 0 -1.2957 -0.0514 -1.2807 H 0 0 0 0 0 0 -2.4503 4.5104 1.5560 H 0 0 0 0 0 0 -3.7359 3.3138 1.6840 H 0 0 0 0 0 0 -2.2488 3.1161 2.6125 H 0 0 0 0 0 0 -3.1141 -1.1552 -0.3456 H 0 0 0 0 0 0 -1.6872 -1.4489 0.6324 H 0 0 0 0 0 0 -3.0445 -2.2172 2.5230 H 0 0 0 0 0 0 -4.5233 -1.6533 1.7718 H 0 0 0 0 0 0 -5.8657 -7.2844 1.9025 H 0 0 0 0 0 0 -4.9204 -6.3750 3.0821 H 0 0 0 0 0 0 -6.5121 -5.7931 2.5844 H 0 0 0 0 0 0 -8.5351 -5.9658 -4.0312 H 0 0 0 0 0 0 -10.1556 -4.1018 -4.1286 H 0 0 0 0 0 0 -10.1854 -2.3788 -2.3345 H 0 0 0 0 0 0 -8.5738 -2.5368 -0.4362 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 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 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 29 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 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 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 M END > ZINC04492123 > 15_S_14_18_17_16 > -124.005 > 0.000162986 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC04492123-1654 $$$$ ZINC04492816 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 2.1941 -1.2518 -3.4585 C 0 0 0 0 0 0 1.6329 -1.9817 -2.4830 C 0 0 0 0 0 0 0.7977 -1.4073 -1.3576 C 0 0 0 0 0 0 -0.5731 -1.8896 -1.3979 N 0 0 0 0 0 0 -1.6375 -1.2882 -2.0594 C 0 0 0 0 0 0 -1.7656 -0.1248 -2.8422 C 0 0 0 0 0 0 -3.0267 0.2080 -3.3766 C 0 0 0 0 0 0 -4.1418 -0.6193 -3.1262 C 0 0 0 0 0 0 -4.0042 -1.7851 -2.3424 C 0 0 0 0 0 0 -2.7505 -2.1369 -1.7990 C 0 0 0 0 0 0 -2.3867 -3.2147 -1.0189 N 0 0 0 0 0 0 -1.0851 -3.0068 -0.8262 C 0 0 0 0 0 0 -0.0677 -4.1020 0.1112 S 0 0 0 0 0 0 -1.2358 -5.4923 0.3083 C 0 0 0 0 0 0 -0.6602 -6.7116 1.0258 C 0 0 0 0 0 0 -1.2793 -7.7742 1.0227 O 0 0 0 0 0 0 0.5184 -6.5673 1.6457 N 0 0 0 0 0 0 1.1216 -7.6423 2.3283 N 0 0 0 0 0 0 1.9492 -8.5017 1.7394 C 0 0 0 0 0 0 2.3837 -8.4595 0.5881 O 0 0 0 0 0 0 2.3124 -9.5543 2.7842 C 0 0 0 0 0 0 3.8299 -9.5879 3.0759 C 0 0 0 0 0 0 4.1798 -10.6382 4.1464 C 0 0 0 0 0 0 3.6635 -12.0317 3.7493 C 0 0 0 0 0 0 2.1537 -12.0122 3.4556 C 0 0 0 0 0 0 1.8068 -10.9595 2.3867 C 0 0 0 0 0 0 1.5644 -9.0220 3.9190 N 0 0 0 0 0 0 0.8786 -7.9170 3.6127 C 0 0 0 0 0 0 0.1827 -7.2678 4.3885 O 0 0 0 0 0 0 2.7798 -1.7214 -4.2357 H 0 0 0 0 0 0 2.0785 -0.1785 -3.4985 H 0 0 0 0 0 0 1.7716 -3.0543 -2.4785 H 0 0 0 0 0 0 1.2500 -1.6626 -0.3988 H 0 0 0 0 0 0 0.7877 -0.3181 -1.4113 H 0 0 0 0 0 0 -0.9064 0.4998 -3.0324 H 0 0 0 0 0 0 -3.1416 1.0983 -3.9811 H 0 0 0 0 0 0 -5.1075 -0.3598 -3.5388 H 0 0 0 0 0 0 -4.8550 -2.4210 -2.1511 H 0 0 0 0 0 0 -2.1119 -5.1529 0.8617 H 0 0 0 0 0 0 -1.5819 -5.8094 -0.6761 H 0 0 0 0 0 0 1.0690 -5.7241 1.6662 H 0 0 0 0 0 0 4.3697 -9.8215 2.1559 H 0 0 0 0 0 0 4.1850 -8.6048 3.3892 H 0 0 0 0 0 0 3.7531 -10.3473 5.1070 H 0 0 0 0 0 0 5.2603 -10.6723 4.2913 H 0 0 0 0 0 0 3.8791 -12.7490 4.5424 H 0 0 0 0 0 0 4.2013 -12.3818 2.8667 H 0 0 0 0 0 0 1.6016 -11.8061 4.3733 H 0 0 0 0 0 0 1.8292 -12.9983 3.1209 H 0 0 0 0 0 0 0.7291 -10.9460 2.2127 H 0 0 0 0 0 0 2.2580 -11.2512 1.4362 H 0 0 0 0 0 0 1.5454 -9.4520 4.8290 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 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 M END > ZINC04492816 > -20.9337 > 0.000138929 > 1 > ZINC04492816-1655 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.2225 3.5235 1.7630 C 0 0 0 0 0 0 0.0062 2.5127 2.8591 C 0 0 0 0 0 0 1.1607 2.4766 3.7187 C 0 0 0 0 0 0 2.3744 3.3578 3.7451 C 0 0 0 0 0 0 2.5726 4.2924 2.9732 O 0 0 0 0 0 0 3.2640 3.0422 4.7006 N 0 0 0 0 0 0 4.1006 3.6000 4.7696 H 0 0 0 0 0 0 3.0907 1.9766 5.5958 C 0 0 0 0 0 0 2.0690 1.1701 5.6214 N 0 0 0 0 0 0 1.1306 1.4683 4.6534 C 0 0 0 0 0 0 -0.3102 0.5145 4.4981 S 0 0 0 0 0 0 -0.8736 1.4876 3.1569 C 0 0 0 0 0 0 -2.1497 1.1073 2.5323 C 0 0 0 0 0 0 -2.5977 1.6867 1.5448 O 0 0 0 0 0 0 -2.9565 -0.0490 3.1147 C 0 0 0 0 0 0 4.2445 1.8351 6.5733 C 0 0 0 0 0 0 5.6082 3.0447 6.4296 S 0 0 0 0 0 0 6.6464 2.4700 7.7366 C 0 0 0 0 0 0 6.3360 1.4225 8.4990 N 0 0 0 0 0 0 7.4035 1.3595 9.3709 C 0 0 0 0 0 0 7.6662 0.4637 10.4288 C 0 0 0 0 0 0 8.8401 0.5952 11.2015 C 0 0 0 0 0 0 9.7645 1.6249 10.9258 C 0 0 0 0 0 0 9.5214 2.5296 9.8727 C 0 0 0 0 0 0 8.3492 2.3901 9.1052 C 0 0 0 0 0 0 7.8181 3.0864 8.0258 N 0 0 0 0 0 0 8.4125 4.2404 7.3711 C 0 0 0 0 0 0 7.9587 5.5426 7.9972 C 0 0 0 0 0 0 8.7732 6.4088 8.6181 C 0 0 0 0 0 0 -1.2592 3.8584 1.7346 H 0 0 0 0 0 0 0.3729 4.4257 1.8852 H 0 0 0 0 0 0 0.0140 3.1030 0.7856 H 0 0 0 0 0 0 -3.2040 0.1478 4.1573 H 0 0 0 0 0 0 -2.3887 -0.9768 3.0528 H 0 0 0 0 0 0 -3.8851 -0.1762 2.5588 H 0 0 0 0 0 0 3.8389 1.8923 7.5842 H 0 0 0 0 0 0 4.6598 0.8326 6.4625 H 0 0 0 0 0 0 6.9571 -0.3220 10.6396 H 0 0 0 0 0 0 9.0315 -0.0964 12.0110 H 0 0 0 0 0 0 10.6605 1.7191 11.5256 H 0 0 0 0 0 0 10.2210 3.3228 9.6577 H 0 0 0 0 0 0 9.4983 4.1528 7.4252 H 0 0 0 0 0 0 8.1578 4.2355 6.3108 H 0 0 0 0 0 0 6.9032 5.7673 7.9263 H 0 0 0 0 0 0 9.8331 6.2207 8.7101 H 0 0 0 0 0 0 8.3886 7.3234 9.0461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 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 8 9 2 0 0 0 8 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 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 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 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -23.5784 > 5.34764e-05 > 1 > ZINC04492831-1656 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9334 3.8283 2.7800 C 0 0 0 0 0 0 -0.2130 2.6297 3.3471 C 0 0 0 0 0 0 0.7854 2.6847 4.4128 C 0 0 0 0 0 0 1.3252 3.7262 5.2097 C 0 0 0 0 0 0 0.8809 5.0053 5.0863 O 0 0 0 0 0 0 2.2740 3.4663 6.1237 N 0 0 0 0 0 0 0.1529 5.0367 4.4887 H 0 0 0 0 0 0 2.7041 2.2168 6.2809 C 0 0 0 0 0 0 2.2941 1.1263 5.6371 N 0 0 0 0 0 0 1.3362 1.4028 4.7121 C 0 0 0 0 0 0 0.6114 0.1532 3.7321 S 0 0 0 0 0 0 -0.4133 1.3199 2.9326 C 0 0 0 0 0 0 -1.3588 0.7792 1.9395 C 0 0 0 0 0 0 -2.2181 1.4761 1.4040 O 0 0 0 0 0 0 -1.2931 -0.6962 1.5554 C 0 0 0 0 0 0 3.8093 2.0183 7.2950 C 0 0 0 0 0 0 5.4202 2.2214 6.4794 S 0 0 0 0 0 0 6.4530 2.1440 7.9022 C 0 0 0 0 0 0 6.0300 1.6986 9.0859 N 0 0 0 0 0 0 7.1543 1.8292 9.8745 C 0 0 0 0 0 0 7.3514 1.5279 11.2389 C 0 0 0 0 0 0 8.6060 1.7504 11.8462 C 0 0 0 0 0 0 9.6783 2.2778 11.0961 C 0 0 0 0 0 0 9.5028 2.5844 9.7316 C 0 0 0 0 0 0 8.2487 2.3572 9.1328 C 0 0 0 0 0 0 7.7489 2.5395 7.8489 N 0 0 0 0 0 0 8.4803 3.0619 6.7063 C 0 0 0 0 0 0 8.3214 4.5620 6.5707 C 0 0 0 0 0 0 9.3262 5.4438 6.6811 C 0 0 0 0 0 0 -1.8835 3.9991 3.2878 H 0 0 0 0 0 0 -0.3422 4.7397 2.8458 H 0 0 0 0 0 0 -1.1496 3.7108 1.7180 H 0 0 0 0 0 0 -1.5315 -1.3238 2.4135 H 0 0 0 0 0 0 -0.2980 -0.9519 1.1927 H 0 0 0 0 0 0 -2.0115 -0.9099 0.7642 H 0 0 0 0 0 0 3.7063 2.7476 8.0996 H 0 0 0 0 0 0 3.7406 1.0258 7.7418 H 0 0 0 0 0 0 6.5291 1.1266 11.8109 H 0 0 0 0 0 0 8.7457 1.5170 12.8931 H 0 0 0 0 0 0 10.6359 2.4477 11.5709 H 0 0 0 0 0 0 10.3159 2.9922 9.1509 H 0 0 0 0 0 0 9.5336 2.8004 6.8136 H 0 0 0 0 0 0 8.1345 2.5739 5.7943 H 0 0 0 0 0 0 7.3205 4.9212 6.3720 H 0 0 0 0 0 0 10.3386 5.1241 6.8796 H 0 0 0 0 0 0 9.1473 6.5040 6.5742 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 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 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -51.9324 > 6.53736e-05 > 1 > ZINC04492831-1657 $$$$ ZINC04492831 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 1.5920 0.7366 3.4287 C 0 0 0 0 0 0 2.1203 1.8789 4.2605 C 0 0 0 0 0 0 2.0165 1.9570 5.6922 C 0 0 0 0 0 0 1.4328 0.9796 6.6688 C 0 0 0 0 0 0 0.9263 -0.0924 6.3580 O 0 0 0 0 0 0 1.5453 1.3499 7.9564 N 0 0 0 0 0 0 1.1889 0.7024 8.6409 H 0 0 0 0 0 0 2.1444 2.5529 8.3535 C 0 0 0 0 0 0 2.6442 3.4576 7.5602 N 0 0 0 0 0 0 2.5614 3.0981 6.2315 C 0 0 0 0 0 0 3.2280 4.1182 4.9962 S 0 0 0 0 0 0 2.7738 2.9830 3.7443 C 0 0 0 0 0 0 3.1538 3.3088 2.3622 C 0 0 0 0 0 0 3.1360 2.4712 1.4645 O 0 0 0 0 0 0 3.6099 4.7242 2.0241 C 0 0 0 0 0 0 2.2341 2.6922 9.8607 C 0 0 0 0 0 0 3.8598 2.2423 10.5439 S 0 0 0 0 0 0 5.0441 2.8638 9.3962 C 0 0 0 0 0 0 6.2882 4.2890 8.1785 C 0 0 0 0 0 0 6.8983 5.4064 7.6111 C 0 0 0 0 0 0 7.8164 5.1668 6.5635 C 0 0 0 0 0 0 8.0991 3.8567 6.1191 C 0 0 0 0 0 0 7.4755 2.7329 6.7045 C 0 0 0 0 0 0 6.5692 2.9778 7.7336 C 0 0 0 0 0 0 5.7791 2.1302 8.5156 N 0 0 0 0 0 0 5.8481 0.6766 8.3025 C 0 0 0 0 0 0 5.2759 0.2474 6.9666 C 0 0 0 0 0 0 5.9332 -0.4893 6.0592 C 0 0 0 0 0 0 2.3550 -0.0265 3.2752 H 0 0 0 0 0 0 0.7295 0.2538 3.8858 H 0 0 0 0 0 0 1.2543 1.0659 2.4463 H 0 0 0 0 0 0 4.5766 4.9330 2.4801 H 0 0 0 0 0 0 2.8819 5.4532 2.3788 H 0 0 0 0 0 0 3.7070 4.8367 0.9442 H 0 0 0 0 0 0 2.0164 3.7267 10.1282 H 0 0 0 0 0 0 1.4714 2.0855 10.3508 H 0 0 0 0 0 0 6.6898 6.4152 7.9417 H 0 0 0 0 0 0 8.3158 6.0048 6.0890 H 0 0 0 0 0 0 8.8076 3.7095 5.3114 H 0 0 0 0 0 0 7.6843 1.7294 6.3598 H 0 0 0 0 0 0 6.8872 0.3588 8.4064 H 0 0 0 0 0 0 5.2884 0.1823 9.0979 H 0 0 0 0 0 0 4.2660 0.5574 6.7475 H 0 0 0 0 0 0 6.9412 -0.8391 6.2298 H 0 0 0 0 0 0 5.4626 -0.7634 5.1246 H 0 0 0 0 0 0 5.3540 4.1727 9.2086 N 0 3 0 0 0 0 4.9322 4.9183 9.7423 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 10 2 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 8 9 2 0 0 0 8 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 13 14 2 0 0 0 13 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 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 46 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 46 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 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 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04492831 > -3.76779 > 0.000119125 > 1 > ZINC04492831-1658 $$$$ ZINC04492831 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -2.2083 2.6238 3.7332 C 0 0 0 0 0 0 -0.7333 2.3127 3.6563 C 0 0 0 0 0 0 0.1890 2.4612 4.7535 C 0 0 0 0 0 0 -0.0430 2.9037 6.1872 C 0 0 0 0 0 0 -1.1751 3.1749 6.5798 O 0 0 0 0 0 0 1.0686 2.9873 7.0480 N 0 0 0 0 0 0 3.4488 1.9835 5.0126 H 0 0 0 0 0 0 2.2422 2.6597 6.5959 C 0 0 0 0 0 0 2.5123 2.2266 5.3090 N 0 0 0 0 0 0 1.4701 2.1375 4.4096 C 0 0 0 0 0 0 1.6254 1.6164 2.7689 S 0 0 0 0 0 0 -0.0965 1.8349 2.5198 C 0 0 0 0 0 0 -0.6349 1.4831 1.1964 C 0 0 0 0 0 0 -1.8388 1.4932 0.9540 O 0 0 0 0 0 0 0.3203 1.0804 0.0774 C 0 0 0 0 0 0 3.4421 2.7422 7.5193 C 0 0 0 0 0 0 5.0568 2.3031 6.8037 S 0 0 0 0 0 0 6.2347 2.5129 8.0956 C 0 0 0 0 0 0 7.1693 2.9594 10.0965 C 0 0 0 0 0 0 7.4266 3.3013 11.4233 C 0 0 0 0 0 0 8.7757 3.2531 11.8426 C 0 0 0 0 0 0 9.8084 2.8771 10.9558 C 0 0 0 0 0 0 9.5339 2.5315 9.6140 C 0 0 0 0 0 0 8.2017 2.5803 9.2101 C 0 0 0 0 0 0 7.5768 2.3118 7.9898 N 0 0 0 0 0 0 8.3893 1.8771 6.8444 C 0 0 0 0 0 0 9.1620 3.0184 6.2164 C 0 0 0 0 0 0 10.4962 3.0464 6.0814 C 0 0 0 0 0 0 -2.7859 1.7367 3.9941 H 0 0 0 0 0 0 -2.4358 3.3959 4.4655 H 0 0 0 0 0 0 -2.5984 3.0044 2.7900 H 0 0 0 0 0 0 0.8428 0.1599 0.3351 H 0 0 0 0 0 0 1.0509 1.8682 -0.1031 H 0 0 0 0 0 0 -0.2352 0.9115 -0.8451 H 0 0 0 0 0 0 3.5021 3.7612 7.9033 H 0 0 0 0 0 0 3.2552 2.0910 8.3739 H 0 0 0 0 0 0 6.6461 3.5931 12.1138 H 0 0 0 0 0 0 9.0266 3.5116 12.8661 H 0 0 0 0 0 0 10.8328 2.8548 11.3115 H 0 0 0 0 0 0 10.3239 2.2506 8.9308 H 0 0 0 0 0 0 9.0563 1.0758 7.1673 H 0 0 0 0 0 0 7.7272 1.4450 6.0924 H 0 0 0 0 0 0 8.5803 3.8544 5.8514 H 0 0 0 0 0 0 11.1208 2.2313 6.4168 H 0 0 0 0 0 0 10.9879 3.8918 5.6198 H 0 0 0 0 0 0 5.9768 2.9053 9.3721 N 0 3 0 0 0 0 5.0499 3.1179 9.7101 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 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 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 18 25 1 0 0 0 18 46 2 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 19 46 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 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 46 47 1 0 0 0 M CHG 1 46 1 M END > ZINC04492831 > 6.18077 > 0.000145874 > 1 > ZINC04492831-1659 $$$$ ZINC04492831 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -1.9820 2.9848 3.7032 C 0 0 0 0 0 0 -0.5676 2.4600 3.6726 C 0 0 0 0 0 0 0.3657 2.5819 4.7640 C 0 0 0 0 0 0 0.1986 3.1904 6.1455 C 0 0 0 0 0 0 -0.8866 3.6532 6.4910 O 0 0 0 0 0 0 1.3098 3.2030 7.0090 N 0 0 0 0 0 0 3.5381 1.6999 5.1395 H 0 0 0 0 0 0 2.4276 2.6707 6.6084 C 0 0 0 0 0 0 2.6286 2.0782 5.3734 N 0 0 0 0 0 0 1.5875 2.0486 4.4713 C 0 0 0 0 0 0 1.6691 1.3546 2.8913 S 0 0 0 0 0 0 -0.0043 1.7893 2.5963 C 0 0 0 0 0 0 -0.5823 1.3907 1.3037 C 0 0 0 0 0 0 -1.7708 1.5502 1.0358 O 0 0 0 0 0 0 0.3101 0.7459 0.2476 C 0 0 0 0 0 0 3.6440 2.6614 7.5159 C 0 0 0 0 0 0 5.2124 2.1302 6.7441 S 0 0 0 0 0 0 6.3022 2.3457 8.1172 C 0 0 0 0 0 0 5.8751 2.6381 9.3449 N 0 0 0 0 0 0 7.0507 2.7211 10.0609 C 0 0 0 0 0 0 7.2709 3.0071 11.4249 C 0 0 0 0 0 0 8.5824 3.0423 11.9453 C 0 0 0 0 0 0 9.6897 2.7927 11.1072 C 0 0 0 0 0 0 9.4916 2.5039 9.7419 C 0 0 0 0 0 0 8.1798 2.4685 9.2313 C 0 0 0 0 0 0 7.6443 2.2200 7.9728 N 0 0 0 0 0 0 8.3929 1.9066 6.7668 C 0 0 0 0 0 0 8.7542 3.1528 5.9856 C 0 0 0 0 0 0 10.0097 3.5649 5.7549 C 0 0 0 0 0 0 -2.6742 2.2311 4.0785 H 0 0 0 0 0 0 -2.0824 3.8696 4.3291 H 0 0 0 0 0 0 -2.3309 3.2929 2.7186 H 0 0 0 0 0 0 0.6944 -0.2085 0.6058 H 0 0 0 0 0 0 1.1473 1.3997 0.0054 H 0 0 0 0 0 0 -0.2592 0.5659 -0.6642 H 0 0 0 0 0 0 3.7803 3.6657 7.9200 H 0 0 0 0 0 0 3.4330 2.0106 8.3655 H 0 0 0 0 0 0 6.4220 3.1998 12.0629 H 0 0 0 0 0 0 8.7395 3.2638 12.9924 H 0 0 0 0 0 0 10.6917 2.8247 11.5150 H 0 0 0 0 0 0 10.3329 2.3162 9.0926 H 0 0 0 0 0 0 9.2945 1.3601 7.0464 H 0 0 0 0 0 0 7.8108 1.2345 6.1358 H 0 0 0 0 0 0 7.9274 3.7326 5.5987 H 0 0 0 0 0 0 10.8619 3.0138 6.1253 H 0 0 0 0 0 0 10.2033 4.4654 5.1899 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 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 26 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 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 27 1 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 29 46 1 0 0 0 M END > ZINC04492831 > -19.5452 > 0.000142426 > 1 > ZINC04492831-1660 $$$$ ZINC04493776 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.7938 1.7336 1.7137 C 0 0 0 0 0 0 3.2551 1.5450 1.3449 C 0 0 0 0 0 0 3.8473 0.2723 1.5141 C 0 0 0 0 0 0 5.2013 0.0447 1.1822 C 0 0 0 0 0 0 5.9319 1.1445 0.6713 C 0 0 0 0 0 0 5.3727 2.4179 0.4911 C 0 0 0 0 0 0 4.0207 2.6242 0.8348 C 0 0 0 0 0 0 3.4071 3.9994 0.6518 C 0 0 0 0 0 0 7.2216 0.7463 0.3917 O 0 0 0 0 0 0 7.3017 -0.5801 0.7232 C 0 0 0 0 0 0 6.1081 -1.0677 1.2051 C 0 0 0 0 0 0 5.8194 -2.4729 1.6556 C 0 0 0 0 0 0 5.2062 -3.2150 0.4675 C 0 0 0 0 0 0 5.7631 -4.1887 -0.0346 O 0 0 0 0 0 0 4.0404 -2.6900 0.0621 O 0 0 0 0 0 0 3.3527 -3.2832 -1.0325 C 0 0 0 0 0 0 2.1785 -2.3966 -1.4514 C 0 0 0 0 0 0 1.1750 -2.9229 -1.9277 O 0 0 0 0 0 0 2.3365 -1.0699 -1.2868 N 0 0 0 0 0 0 1.4666 -0.0126 -1.6661 C 0 0 0 0 0 0 0.0671 -0.1673 -1.8054 C 0 0 0 0 0 0 -0.7359 0.9284 -2.1768 C 0 0 0 0 0 0 -0.1642 2.2000 -2.3920 C 0 0 0 0 0 0 1.2349 2.3516 -2.2614 C 0 0 0 0 0 0 2.0399 1.2570 -1.8887 C 0 0 0 0 0 0 -1.0421 3.3424 -2.8309 C 0 0 0 0 0 0 -1.8189 3.1660 -3.7689 O 0 0 0 0 0 0 -0.9618 4.5244 -2.1707 N 0 0 0 0 0 0 -1.7163 5.6841 -2.6523 C 0 0 0 0 0 0 -0.2500 4.7381 -0.9070 C 0 0 0 0 0 0 1.2197 2.0694 0.8502 H 0 0 0 0 0 0 1.3452 0.8038 2.0641 H 0 0 0 0 0 0 1.6915 2.4740 2.5072 H 0 0 0 0 0 0 3.2660 -0.5490 1.9055 H 0 0 0 0 0 0 5.9869 3.2142 0.1000 H 0 0 0 0 0 0 2.5783 3.9509 -0.0525 H 0 0 0 0 0 0 3.0335 4.3810 1.6022 H 0 0 0 0 0 0 4.1340 4.7147 0.2664 H 0 0 0 0 0 0 8.2680 -1.0365 0.5550 H 0 0 0 0 0 0 5.1207 -2.4873 2.4921 H 0 0 0 0 0 0 6.7274 -2.9846 1.9755 H 0 0 0 0 0 0 2.9842 -4.2718 -0.7530 H 0 0 0 0 0 0 4.0131 -3.4049 -1.8933 H 0 0 0 0 0 0 3.2269 -0.7969 -0.8969 H 0 0 0 0 0 0 -0.4132 -1.1196 -1.6357 H 0 0 0 0 0 0 -1.8009 0.7903 -2.3017 H 0 0 0 0 0 0 1.6991 3.3071 -2.4561 H 0 0 0 0 0 0 3.1060 1.4008 -1.7835 H 0 0 0 0 0 0 -2.7743 5.5704 -2.4128 H 0 0 0 0 0 0 -1.3644 6.6169 -2.2110 H 0 0 0 0 0 0 -1.6279 5.7884 -3.7354 H 0 0 0 0 0 0 0.7606 5.0963 -1.1011 H 0 0 0 0 0 0 -0.7551 5.4831 -0.2913 H 0 0 0 0 0 0 -0.1904 3.8312 -0.3038 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 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 35 1 0 0 0 7 8 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 10 11 2 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 16 17 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04493776 > 5.04329 > 9.13325e-05 > 1 > ZINC04493776-1661 $$$$ ZINC04499383 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -9.1805 6.3351 0.5925 C 0 0 0 0 0 0 -8.0364 5.5306 0.8377 O 0 0 0 0 0 0 -6.8167 5.9633 0.3688 C 0 0 0 0 0 0 -6.6257 7.1610 -0.3596 C 0 0 0 0 0 0 -5.3381 7.5212 -0.8043 C 0 0 0 0 0 0 -5.1486 8.7121 -1.5314 C 0 0 0 0 0 0 -3.8515 9.0398 -1.9600 C 0 0 0 0 0 0 -2.7972 8.1671 -1.6470 C 0 0 0 0 0 0 -2.9690 7.0262 -0.9540 N 0 0 0 0 0 0 -4.2151 6.6982 -0.5313 C 0 0 0 0 0 0 -4.4081 5.5062 0.2009 C 0 0 0 0 0 0 -5.7039 5.1444 0.6425 C 0 0 0 0 0 0 -3.2345 4.7335 0.4327 N 0 0 0 0 0 0 -3.0418 3.6261 1.1632 C 0 0 0 0 0 0 -3.9191 3.0467 1.8007 O 0 0 0 0 0 0 -1.6169 3.1391 1.1619 C 0 0 0 0 0 0 -0.5998 4.0511 1.5318 C 0 0 0 0 0 0 0.7568 3.6612 1.5989 C 0 0 0 0 0 0 1.0930 2.3254 1.2914 C 0 0 0 0 0 0 0.0951 1.4063 0.9204 C 0 0 0 0 0 0 -1.2577 1.7971 0.8450 C 0 0 0 0 0 0 -2.1451 0.8635 0.4438 N 0 0 0 0 0 0 -2.5674 -0.1735 1.3851 C 0 0 0 0 0 0 -3.1653 -1.4398 0.7453 C 0 0 0 0 0 0 -2.2784 -2.0764 -0.3394 C 0 0 0 0 0 0 -2.5118 -1.4729 -1.7344 C 0 0 0 0 0 0 -2.0783 -0.0051 -1.8732 C 0 0 0 0 0 0 -2.7651 0.9399 -0.8761 C 0 0 0 0 0 0 1.8023 4.6312 1.9868 N 0 3 0 0 0 0 2.9614 4.2359 2.0601 O 0 0 0 0 0 0 1.4628 5.7888 2.2110 O 0 5 0 0 0 0 -9.3675 6.4472 -0.4762 H 0 0 0 0 0 0 -10.0563 5.8570 1.0313 H 0 0 0 0 0 0 -9.0802 7.3207 1.0491 H 0 0 0 0 0 0 -7.4536 7.8133 -0.5878 H 0 0 0 0 0 0 -5.9790 9.3649 -1.7579 H 0 0 0 0 0 0 -3.6621 9.9453 -2.5198 H 0 0 0 0 0 0 -1.7879 8.3906 -1.9620 H 0 0 0 0 0 0 -5.8793 4.2347 1.1963 H 0 0 0 0 0 0 -2.4205 5.1249 -0.0245 H 0 0 0 0 0 0 -0.8674 5.0665 1.7889 H 0 0 0 0 0 0 2.1221 2.0000 1.3362 H 0 0 0 0 0 0 0.3716 0.3903 0.6771 H 0 0 0 0 0 0 -1.7119 -0.4608 1.9980 H 0 0 0 0 0 0 -3.2949 0.2634 2.0715 H 0 0 0 0 0 0 -4.1621 -1.2373 0.3524 H 0 0 0 0 0 0 -3.3163 -2.1674 1.5434 H 0 0 0 0 0 0 -2.5078 -3.1412 -0.3911 H 0 0 0 0 0 0 -1.2262 -2.0074 -0.0605 H 0 0 0 0 0 0 -3.5663 -1.5658 -1.9973 H 0 0 0 0 0 0 -1.9690 -2.0664 -2.4707 H 0 0 0 0 0 0 -2.3209 0.3238 -2.8842 H 0 0 0 0 0 0 -0.9947 0.0808 -1.7847 H 0 0 0 0 0 0 -3.8356 0.7406 -0.8129 H 0 0 0 0 0 0 -2.6774 1.9614 -1.2486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 29 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 28 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC04499383 > 6.35738 > 9.15437e-05 > 1 > ZINC04499383-1662 $$$$ ZINC04501114 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -1.2426 -1.7629 -0.4646 C 0 0 0 0 0 0 -0.7203 -0.9659 -1.6475 C 0 0 0 0 0 0 0.6584 -0.9862 -1.9473 C 0 0 0 0 0 0 1.1622 -0.2415 -3.0313 C 0 0 0 0 0 0 0.2909 0.5299 -3.8232 C 0 0 0 0 0 0 -1.0859 0.5539 -3.5340 C 0 0 0 0 0 0 -1.5938 -0.1917 -2.4490 C 0 0 0 0 0 0 -2.9758 -0.1560 -2.1841 N 0 0 0 0 0 0 -3.8983 -1.0033 -2.6445 C 0 0 0 0 0 0 -5.1355 -0.6546 -2.2783 N 0 0 0 0 0 0 -4.9811 0.5063 -1.5226 N 0 0 0 0 0 0 -3.6652 0.7671 -1.5021 C 0 0 0 0 0 0 -2.9427 2.1868 -0.7556 S 0 0 0 0 0 0 -3.8830 3.4632 -1.6559 C 0 0 1 0 0 0 -4.9343 3.3366 -1.3933 H 0 0 0 0 0 0 -3.4535 4.8638 -1.1891 C 0 0 0 0 0 0 -3.7464 3.3115 -3.1813 C 0 0 0 0 0 0 -2.7785 3.8031 -3.7582 O 0 0 0 0 0 0 -4.7035 2.5910 -3.7929 N 0 0 0 0 0 0 -4.7958 2.1934 -5.1521 C 0 0 0 0 0 0 -5.5996 1.0727 -5.4414 C 0 0 0 0 0 0 -5.7412 0.6171 -6.7654 C 0 0 0 0 0 0 -5.0916 1.2789 -7.8304 C 0 0 0 0 0 0 -4.2995 2.4120 -7.5388 C 0 0 0 0 0 0 -4.1538 2.8692 -6.2152 C 0 0 0 0 0 0 -5.2304 0.8303 -9.0998 N 0 0 0 0 0 0 -5.1510 1.6756 -10.2924 C 0 0 0 0 0 0 -3.9429 1.2823 -11.1632 C 0 0 0 0 0 0 -4.0386 -0.0953 -11.5152 O 0 0 0 0 0 0 -4.0459 -0.9353 -10.3638 C 0 0 0 0 0 0 -5.2455 -0.5891 -9.4580 C 0 0 0 0 0 0 -1.9455 -2.5266 -0.7977 H 0 0 0 0 0 0 -0.4333 -2.2602 0.0705 H 0 0 0 0 0 0 -1.7544 -1.1059 0.2396 H 0 0 0 0 0 0 1.3403 -1.5686 -1.3444 H 0 0 0 0 0 0 2.2200 -0.2571 -3.2523 H 0 0 0 0 0 0 0.6771 1.1084 -4.6501 H 0 0 0 0 0 0 -1.7458 1.1552 -4.1445 H 0 0 0 0 0 0 -3.6736 -1.8615 -3.2615 H 0 0 0 0 0 0 -2.3870 5.0248 -1.3531 H 0 0 0 0 0 0 -3.9920 5.6438 -1.7286 H 0 0 0 0 0 0 -3.6498 4.9993 -0.1257 H 0 0 0 0 0 0 -5.3764 2.1612 -3.1711 H 0 0 0 0 0 0 -6.1135 0.5465 -4.6493 H 0 0 0 0 0 0 -6.3734 -0.2370 -6.9548 H 0 0 0 0 0 0 -3.7761 2.9386 -8.3216 H 0 0 0 0 0 0 -3.5444 3.7432 -6.0417 H 0 0 0 0 0 0 -6.0679 1.5455 -10.8689 H 0 0 0 0 0 0 -5.1109 2.7345 -10.0375 H 0 0 0 0 0 0 -3.0057 1.4742 -10.6380 H 0 0 0 0 0 0 -3.9261 1.8800 -12.0746 H 0 0 0 0 0 0 -3.1075 -0.8262 -9.8175 H 0 0 0 0 0 0 -4.1063 -1.9753 -10.6848 H 0 0 0 0 0 0 -5.2136 -1.2262 -8.5743 H 0 0 0 0 0 0 -6.1791 -0.8155 -9.9748 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 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 39 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 16 1 0 0 0 14 17 1 0 0 0 16 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04501114 > 14_S_13_17_16_15 > 20.6566 > 5.99687e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC04501114-1663 $$$$ ZINC04501890 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -10.4929 4.8290 0.4619 C 0 0 0 0 0 0 -9.2656 5.3820 -0.2867 C 0 0 0 0 0 0 -8.0411 4.5863 -0.0414 N 0 0 0 0 0 0 -7.8442 3.4449 -0.7518 C 0 0 0 0 0 0 -8.6504 3.0307 -1.5845 O 0 0 0 0 0 0 -6.5658 2.6439 -0.5444 C 0 0 0 0 0 0 -5.3646 3.5724 -0.7433 C 0 0 1 0 0 0 -5.4795 4.1007 -1.6917 H 0 0 0 0 0 0 -5.3595 4.8250 0.5721 S 0 0 0 0 0 0 -7.1514 5.0585 0.9522 C 0 0 0 0 0 0 -7.6483 5.6314 2.0036 N 0 0 0 0 0 0 -6.7508 6.1012 2.9605 C 0 0 0 0 0 0 -6.3865 5.2715 4.0542 C 0 0 0 0 0 0 -5.4794 5.7272 5.0376 C 0 0 0 0 0 0 -4.9634 7.0251 4.9006 C 0 0 0 0 0 0 -5.3257 7.8415 3.8497 C 0 0 0 0 0 0 -6.2255 7.4139 2.8605 C 0 0 0 0 0 0 -4.6895 9.0351 3.9607 O 0 0 0 0 0 0 -3.9175 8.9509 5.1313 C 0 0 0 0 0 0 -4.0884 7.6799 5.7046 O 0 0 0 0 0 0 -4.0520 2.7818 -0.8584 C 0 0 0 0 0 0 -4.0301 1.7572 -1.5355 O 0 0 0 0 0 0 -2.9857 3.2695 -0.1973 N 0 0 0 0 0 0 -1.6603 2.7644 -0.1072 C 0 0 0 0 0 0 -0.8504 3.2660 0.9323 C 0 0 0 0 0 0 0.4787 2.8262 1.0779 C 0 0 0 0 0 0 1.0301 1.8848 0.1884 C 0 0 0 0 0 0 0.2220 1.3887 -0.8633 C 0 0 0 0 0 0 -1.1083 1.8268 -1.0119 C 0 0 0 0 0 0 2.3380 1.5121 0.4079 O 0 0 0 0 0 0 2.9196 0.5515 -0.4616 C 0 0 0 0 0 0 4.3577 0.2984 -0.0060 C 0 0 0 0 0 0 -10.7230 3.8087 0.1527 H 0 0 0 0 0 0 -10.3365 4.8257 1.5410 H 0 0 0 0 0 0 -11.3743 5.4378 0.2598 H 0 0 0 0 0 0 -9.1154 6.4285 -0.0140 H 0 0 0 0 0 0 -9.4816 5.4110 -1.3566 H 0 0 0 0 0 0 -6.5547 1.8239 -1.2650 H 0 0 0 0 0 0 -6.5645 2.1886 0.4465 H 0 0 0 0 0 0 -6.8047 4.2791 4.1414 H 0 0 0 0 0 0 -5.1945 5.1027 5.8710 H 0 0 0 0 0 0 -6.5009 8.0718 2.0497 H 0 0 0 0 0 0 -4.2412 9.7163 5.8377 H 0 0 0 0 0 0 -2.8654 9.1059 4.8892 H 0 0 0 0 0 0 -3.1791 4.0861 0.3628 H 0 0 0 0 0 0 -1.2392 3.9887 1.6346 H 0 0 0 0 0 0 1.0867 3.2139 1.8820 H 0 0 0 0 0 0 0.5978 0.6707 -1.5754 H 0 0 0 0 0 0 -1.6816 1.4304 -1.8360 H 0 0 0 0 0 0 2.3554 -0.3820 -0.4304 H 0 0 0 0 0 0 2.9198 0.9184 -1.4892 H 0 0 0 0 0 0 4.9440 1.2170 -0.0383 H 0 0 0 0 0 0 4.3816 -0.0785 1.0166 H 0 0 0 0 0 0 4.8472 -0.4355 -0.6462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 14 41 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 42 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04501890 > 7_R_9_21_6_8 > 10.5619 > 8.07451e-05 > 1 > 7_R_9_21_6_8 > 7_R_9_21_6_8 > ZINC04501890-1664 $$$$ ZINC04507728 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.7639 1.4338 2.4515 C 0 0 0 0 0 0 -0.7627 0.7952 1.5006 C 0 0 0 0 0 0 -1.1519 -0.3802 0.8198 C 0 0 0 0 0 0 -0.2901 -1.0156 -0.1007 C 0 0 0 0 0 0 0.9843 -0.4533 -0.3377 C 0 0 0 0 0 0 1.3817 0.7152 0.3391 C 0 0 0 0 0 0 0.5277 1.3513 1.2683 C 0 0 0 0 0 0 1.0126 2.5702 1.9524 N 0 3 0 0 0 0 1.7431 3.3239 1.3169 O 0 0 0 0 0 0 0.6947 2.7609 3.1216 O 0 5 0 0 0 0 -0.7456 -2.2547 -0.7945 C 0 0 0 0 0 0 -1.8407 -2.7867 -0.5942 O 0 0 0 0 0 0 0.1674 -2.7416 -1.6640 O 0 0 0 0 0 0 -0.0749 -3.9286 -2.4218 C 0 0 1 0 0 0 -1.1030 -3.9398 -2.7902 H 0 0 0 0 0 0 0.8527 -3.8931 -3.6486 C 0 0 0 0 0 0 0.1455 -5.1834 -1.5484 C 0 0 0 0 0 0 1.1852 -5.8316 -1.6572 O 0 0 0 0 0 0 -0.8479 -5.4874 -0.6950 N 0 0 0 0 0 0 -0.9491 -6.5558 0.2344 C 0 0 0 0 0 0 -1.8764 -6.4100 1.2857 C 0 0 0 0 0 0 -2.0449 -7.4332 2.2375 C 0 0 0 0 0 0 -1.2980 -8.6287 2.1532 C 0 0 0 0 0 0 -0.3787 -8.7771 1.0907 C 0 0 0 0 0 0 -0.2056 -7.7548 0.1382 C 0 0 0 0 0 0 -1.4670 -9.6056 3.0747 N 0 0 0 0 0 0 -1.2555 -11.0315 2.8199 C 0 0 0 0 0 0 -0.0723 -11.5667 3.6484 C 0 0 0 0 0 0 -0.3115 -11.3219 5.0317 O 0 0 0 0 0 0 -0.4481 -9.9298 5.3052 C 0 0 0 0 0 0 -1.6295 -9.3428 4.5058 C 0 0 0 0 0 0 -1.4626 1.2718 3.4871 H 0 0 0 0 0 0 -1.8382 2.5076 2.2761 H 0 0 0 0 0 0 -2.7616 1.0128 2.3249 H 0 0 0 0 0 0 -2.1318 -0.8003 1.0024 H 0 0 0 0 0 0 1.6728 -0.9094 -1.0353 H 0 0 0 0 0 0 2.3619 1.1292 0.1489 H 0 0 0 0 0 0 1.9008 -3.8384 -3.3509 H 0 0 0 0 0 0 0.7297 -4.7876 -4.2602 H 0 0 0 0 0 0 0.6392 -3.0287 -4.2767 H 0 0 0 0 0 0 -1.5818 -4.7908 -0.6489 H 0 0 0 0 0 0 -2.4668 -5.5098 1.3756 H 0 0 0 0 0 0 -2.7713 -7.2966 3.0242 H 0 0 0 0 0 0 0.2221 -9.6685 0.9986 H 0 0 0 0 0 0 0.5037 -7.9169 -0.6591 H 0 0 0 0 0 0 -2.1625 -11.5700 3.0980 H 0 0 0 0 0 0 -1.1044 -11.2355 1.7600 H 0 0 0 0 0 0 0.8636 -11.0991 3.3378 H 0 0 0 0 0 0 0.0403 -12.6398 3.4932 H 0 0 0 0 0 0 0.4791 -9.4092 5.0596 H 0 0 0 0 0 0 -0.6140 -9.7936 6.3740 H 0 0 0 0 0 0 -1.6972 -8.2748 4.7123 H 0 0 0 0 0 0 -2.5656 -9.7882 4.8451 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 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 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 26 31 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC04507728 > 14_S_13_17_16_15 > 31.8425 > 9.34683e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC04507728-1665 $$$$ ZINC04508996 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.6807 -5.4302 7.3697 C 0 0 0 0 0 0 5.0851 -6.5565 6.6657 N 0 0 0 0 0 0 4.3970 -6.5504 5.5002 C 0 0 0 0 0 0 4.1888 -5.3134 4.8462 C 0 0 0 0 0 0 3.4867 -5.2381 3.6310 C 0 0 0 0 0 0 2.9717 -6.4071 3.0323 C 0 0 0 0 0 0 3.1794 -7.6443 3.6788 C 0 0 0 0 0 0 3.8824 -7.7462 4.9050 C 0 0 0 0 0 0 4.0523 -9.0987 5.4994 N 0 3 0 0 0 0 3.8920 -10.0724 4.7683 O 0 0 0 0 0 0 4.3326 -9.2068 6.6910 O 0 5 0 0 0 0 2.2213 -6.3694 1.7444 C 0 0 0 0 0 0 1.7651 -7.3708 1.1918 O 0 0 0 0 0 0 2.0938 -5.1328 1.2528 O 0 0 0 0 0 0 1.4078 -4.9237 0.0245 C 0 0 0 0 0 0 1.4242 -3.4271 -0.3380 C 0 0 0 0 0 0 2.1210 -2.6648 0.3370 O 0 0 0 0 0 0 0.6651 -2.9980 -1.3843 N 0 0 0 0 0 0 -0.0857 -3.9175 -2.1666 C 0 0 0 0 0 0 0.5590 -4.7383 -3.1188 C 0 0 0 0 0 0 -0.1936 -5.6415 -3.8938 C 0 0 0 0 0 0 -1.5899 -5.7202 -3.7277 C 0 0 0 0 0 0 -2.2366 -4.8912 -2.7906 C 0 0 0 0 0 0 -1.4874 -3.9869 -2.0136 C 0 0 0 0 0 0 0.5284 -1.5722 -1.7546 C 0 0 0 0 0 0 -0.1157 -0.7064 -0.6466 C 0 0 0 0 0 0 -0.3367 0.7343 -1.1368 C 0 0 0 0 0 0 0.9757 1.3580 -1.6415 C 0 0 0 0 0 0 1.6211 0.4972 -2.7409 C 0 0 0 0 0 0 1.8488 -0.9447 -2.2572 C 0 0 0 0 0 0 4.9192 -4.7030 7.6549 H 0 0 0 0 0 0 6.1769 -5.7728 8.2786 H 0 0 0 0 0 0 6.4248 -4.9315 6.7470 H 0 0 0 0 0 0 5.1339 -7.4532 7.1453 H 0 0 0 0 0 0 4.5662 -4.3938 5.2675 H 0 0 0 0 0 0 3.3525 -4.2700 3.1677 H 0 0 0 0 0 0 2.7861 -8.5423 3.2227 H 0 0 0 0 0 0 0.3771 -5.2712 0.1178 H 0 0 0 0 0 0 1.8915 -5.4924 -0.7712 H 0 0 0 0 0 0 1.6288 -4.6774 -3.2621 H 0 0 0 0 0 0 0.2993 -6.2724 -4.6197 H 0 0 0 0 0 0 -2.1664 -6.4133 -4.3239 H 0 0 0 0 0 0 -3.3090 -4.9482 -2.6697 H 0 0 0 0 0 0 -1.9921 -3.3517 -1.2993 H 0 0 0 0 0 0 -0.1580 -1.5330 -2.6032 H 0 0 0 0 0 0 0.5156 -0.6815 0.2423 H 0 0 0 0 0 0 -1.0680 -1.1377 -0.3367 H 0 0 0 0 0 0 -1.0777 0.7414 -1.9374 H 0 0 0 0 0 0 -0.7498 1.3413 -0.3302 H 0 0 0 0 0 0 0.7887 2.3642 -2.0186 H 0 0 0 0 0 0 1.6718 1.4670 -0.8082 H 0 0 0 0 0 0 2.5694 0.9390 -3.0495 H 0 0 0 0 0 0 0.9822 0.4923 -3.6252 H 0 0 0 0 0 0 2.6002 -0.9359 -1.4670 H 0 0 0 0 0 0 2.2624 -1.5429 -3.0700 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 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 12 1 0 0 0 7 8 1 0 0 0 7 37 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 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 25 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 30 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04508996 > 69.898 > 6.19941e-05 > 1 > ZINC04508996-1666 $$$$ ZINC04510181 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.5229 3.5401 0.8834 C 0 0 0 0 0 0 -1.2122 2.8560 0.5337 C 0 0 0 0 0 0 0.0036 3.5456 0.7276 C 0 0 0 0 0 0 1.2296 2.9319 0.4064 C 0 0 0 0 0 0 1.2491 1.6235 -0.1119 C 0 0 0 0 0 0 0.0415 0.9280 -0.3096 C 0 0 0 0 0 0 -1.1890 1.5403 0.0090 C 0 0 0 0 0 0 -2.3817 0.8182 -0.1918 N 0 0 0 0 0 0 -2.9103 -0.0885 0.6328 C 0 0 0 0 0 0 -4.0500 -0.6005 0.1621 N 0 0 0 0 0 0 -4.2555 0.0314 -1.0629 N 0 0 0 0 0 0 -3.2245 0.8734 -1.2329 C 0 0 0 0 0 0 -2.9861 1.9219 -2.6262 S 0 0 0 0 0 0 -4.4845 1.4592 -3.5549 C 0 0 0 0 0 0 -4.6502 2.2135 -4.8781 C 0 0 0 0 0 0 -3.8122 3.0458 -5.2282 O 0 0 0 0 0 0 -5.8574 1.8902 -5.6967 C 0 0 0 0 0 0 -6.8063 0.9192 -5.2950 C 0 0 0 0 0 0 -7.9319 0.6439 -6.0961 C 0 0 0 0 0 0 -8.1409 1.3344 -7.3079 C 0 0 0 0 0 0 -7.1890 2.2970 -7.7182 C 0 0 0 0 0 0 -6.0632 2.5713 -6.9176 C 0 0 0 0 0 0 -9.2909 0.9855 -8.0679 N 0 0 0 0 0 0 -9.8998 1.6670 -9.0542 C 0 0 0 0 0 0 -9.5566 2.7776 -9.4516 O 0 0 0 0 0 0 -11.1227 0.9900 -9.6844 C 0 0 0 0 0 0 -11.0528 0.8799 -11.2258 C 0 0 0 0 0 0 -9.9300 -0.0589 -11.7056 C 0 0 0 0 0 0 -12.4059 0.4353 -11.8045 C 0 0 0 0 0 0 -3.1008 3.7342 -0.0207 H 0 0 0 0 0 0 -3.1204 2.9153 1.5476 H 0 0 0 0 0 0 -2.3538 4.4935 1.3843 H 0 0 0 0 0 0 0.0035 4.5521 1.1207 H 0 0 0 0 0 0 2.1564 3.4680 0.5548 H 0 0 0 0 0 0 2.1902 1.1550 -0.3616 H 0 0 0 0 0 0 0.0635 -0.0743 -0.7128 H 0 0 0 0 0 0 -2.4694 -0.3745 1.5768 H 0 0 0 0 0 0 -4.4516 0.3895 -3.7607 H 0 0 0 0 0 0 -5.3572 1.6519 -2.9311 H 0 0 0 0 0 0 -6.6942 0.3685 -4.3727 H 0 0 0 0 0 0 -8.6390 -0.1020 -5.7632 H 0 0 0 0 0 0 -7.2951 2.8354 -8.6484 H 0 0 0 0 0 0 -5.3519 3.3143 -7.2521 H 0 0 0 0 0 0 -9.7353 0.1200 -7.8106 H 0 0 0 0 0 0 -11.2805 0.0034 -9.2478 H 0 0 0 0 0 0 -11.9889 1.5898 -9.4027 H 0 0 0 0 0 0 -10.8432 1.8742 -11.6260 H 0 0 0 0 0 0 -8.9487 0.2892 -11.3807 H 0 0 0 0 0 0 -10.0668 -1.0728 -11.3285 H 0 0 0 0 0 0 -9.9032 -0.1120 -12.7946 H 0 0 0 0 0 0 -13.2016 1.1261 -11.5230 H 0 0 0 0 0 0 -12.3764 0.4032 -12.8942 H 0 0 0 0 0 0 -12.6859 -0.5575 -11.4507 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 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 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 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 26 46 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04510181 > 28.5398 > 9.45946e-05 > 1 > ZINC04510181-1667 $$$$ ZINC04510408 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2840 2.3746 3.1543 C 0 0 0 0 0 0 -0.1987 2.4089 2.7133 C 0 0 0 0 0 0 -0.5045 1.2741 1.6863 C 0 0 0 0 0 0 -0.3741 1.6960 0.2034 C 0 0 1 0 0 0 -0.6163 0.8628 -0.4591 H 0 0 0 0 0 0 -1.3063 2.8802 -0.0426 C 0 0 0 0 0 0 -0.4966 3.9960 0.6077 C 0 0 1 0 0 0 -0.5818 3.8177 2.1516 C 0 0 0 0 0 0 0.9083 3.6975 0.0566 C 0 0 0 0 0 0 0.9569 2.2380 -0.0809 N 0 0 0 0 0 0 2.0449 1.4730 -0.3265 C 0 0 0 0 0 0 2.0102 0.2431 -0.3114 O 0 0 0 0 0 0 3.3556 2.1664 -0.5756 C 0 0 0 0 0 0 3.5110 3.0882 -1.6347 C 0 0 0 0 0 0 4.7546 3.7100 -1.8617 C 0 0 0 0 0 0 5.8655 3.4055 -1.0472 C 0 0 0 0 0 0 5.7128 2.4760 0.0046 C 0 0 0 0 0 0 4.4704 1.8526 0.2292 C 0 0 0 0 0 0 7.0379 4.0159 -1.2942 N 0 0 0 0 0 0 8.6406 3.5176 -0.9067 S 0 0 0 0 0 0 9.5050 4.3593 -1.7460 O 0 0 0 0 0 0 8.7379 3.5242 0.5600 O 0 0 0 0 0 0 8.8091 1.8401 -1.4844 C 0 0 0 0 0 0 9.0307 1.4476 -2.7782 C 0 0 0 0 0 0 9.1099 0.0293 -2.9220 C 0 0 0 0 0 0 8.9496 -0.6355 -1.7326 C 0 0 0 0 0 0 8.7018 0.4730 -0.4063 S 0 0 0 0 0 0 -0.9867 5.3965 0.2039 C 0 0 0 0 0 0 -1.0276 2.1460 3.9878 C 0 0 0 0 0 0 1.4852 3.1210 3.9235 H 0 0 0 0 0 0 1.5483 1.4040 3.5758 H 0 0 0 0 0 0 1.9839 2.5647 2.3461 H 0 0 0 0 0 0 -1.5255 0.9167 1.8284 H 0 0 0 0 0 0 0.1242 0.4040 1.8829 H 0 0 0 0 0 0 -1.4320 3.0526 -1.1131 H 0 0 0 0 0 0 -2.2983 2.7499 0.3929 H 0 0 0 0 0 0 0.0121 4.5874 2.6467 H 0 0 0 0 0 0 -1.6115 4.0381 2.4381 H 0 0 0 0 0 0 1.6963 4.0917 0.6993 H 0 0 0 0 0 0 1.0301 4.1476 -0.9285 H 0 0 0 0 0 0 2.6793 3.3126 -2.2863 H 0 0 0 0 0 0 4.8471 4.4126 -2.6771 H 0 0 0 0 0 0 6.5390 2.2311 0.6558 H 0 0 0 0 0 0 4.3697 1.1329 1.0298 H 0 0 0 0 0 0 7.0265 4.7663 -1.9631 H 0 0 0 0 0 0 9.1372 2.1309 -3.6079 H 0 0 0 0 0 0 9.2801 -0.4449 -3.8784 H 0 0 0 0 0 0 8.9631 -1.7009 -1.5492 H 0 0 0 0 0 0 -0.9704 5.5315 -0.8780 H 0 0 0 0 0 0 -2.0104 5.5693 0.5379 H 0 0 0 0 0 0 -0.3605 6.1743 0.6422 H 0 0 0 0 0 0 -2.0986 2.1473 3.7808 H 0 0 0 0 0 0 -0.7856 1.1779 4.4286 H 0 0 0 0 0 0 -0.8446 2.9066 4.7480 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 2 29 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 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04510408 > 4_S_10_6_3_5 > 7_R_9_6_8_28 > 39.6155 > 8.97036e-05 > 1 > 4_S_10_6_3_5 > 7_R_9_6_8_28 > 4_S_10_6_3_5 > 7_R_9_6_8_28 > ZINC04510408-1668 $$$$ ZINC04512330 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -4.1441 -0.0237 -7.7883 C 0 0 0 0 0 0 -3.4905 -0.0777 -6.4229 C 0 0 0 0 0 0 -2.2120 0.4792 -6.2279 C 0 0 0 0 0 0 -1.6044 0.4266 -4.9587 C 0 0 0 0 0 0 -2.2598 -0.1854 -3.8646 C 0 0 0 0 0 0 -3.5470 -0.7412 -4.0723 C 0 0 0 0 0 0 -4.1550 -0.6888 -5.3420 C 0 0 0 0 0 0 -1.5700 -0.2092 -2.5360 C 0 0 0 0 0 0 -0.4727 0.3227 -2.3547 O 0 0 0 0 0 0 -2.2495 -0.9558 -1.3701 C 0 0 1 0 0 0 -3.3031 -0.6838 -1.3847 H 0 0 0 0 0 0 -2.0565 -2.4794 -1.5076 C 0 0 0 0 0 0 -1.6697 -0.5280 -0.1379 O 0 0 0 0 0 0 -2.3966 -0.6276 1.0287 C 0 0 0 0 0 0 -1.7842 -0.1303 2.1946 C 0 0 0 0 0 0 -2.4434 -0.1811 3.4370 C 0 0 0 0 0 0 -3.7388 -0.7282 3.5377 C 0 0 0 0 0 0 -4.3546 -1.2427 2.3724 C 0 0 0 0 0 0 -3.6930 -1.1891 1.1304 C 0 0 0 0 0 0 -4.3330 -0.7598 4.8288 N 0 0 0 0 0 0 -5.6262 -0.9044 5.1706 C 0 0 0 0 0 0 -6.5427 -1.0613 4.3669 O 0 0 0 0 0 0 -5.9186 -0.8866 6.6820 C 0 0 2 0 0 0 -5.3421 -1.7217 7.0975 H 0 0 0 0 0 0 -7.3886 -1.1578 7.0675 C 0 0 2 0 0 0 -7.8691 -1.9476 6.4871 H 0 0 0 0 0 0 -8.0065 0.2133 6.9032 C 0 0 0 0 0 0 -6.9952 0.8466 7.8444 C 0 0 2 0 0 0 -7.1620 1.9174 7.9852 H 0 0 0 0 0 0 -5.5612 0.5164 7.3079 C 0 0 2 0 0 0 -4.6598 -0.0645 7.4824 H 0 0 0 0 0 0 -4.9854 0.6438 8.7398 C 0 0 0 0 0 0 -3.8756 1.1178 8.9978 O 0 0 0 0 0 0 -5.8474 0.1933 9.6497 O 0 0 0 0 0 0 -7.1416 0.0382 9.1316 C 0 0 2 0 0 0 -7.9115 0.4256 9.7997 H 0 0 0 0 0 0 -7.4646 -1.3704 8.5944 C 0 0 0 0 0 0 -3.8705 -0.9034 -8.3712 H 0 0 0 0 0 0 -5.2304 0.0069 -7.7001 H 0 0 0 0 0 0 -3.8271 0.8640 -8.3364 H 0 0 0 0 0 0 -1.6901 0.9501 -7.0487 H 0 0 0 0 0 0 -0.6228 0.8622 -4.8287 H 0 0 0 0 0 0 -4.0952 -1.2176 -3.2745 H 0 0 0 0 0 0 -5.1360 -1.1200 -5.4825 H 0 0 0 0 0 0 -2.4710 -2.8580 -2.4417 H 0 0 0 0 0 0 -0.9963 -2.7350 -1.4903 H 0 0 0 0 0 0 -2.5344 -3.0215 -0.6930 H 0 0 0 0 0 0 -0.7944 0.2983 2.1304 H 0 0 0 0 0 0 -1.9416 0.2133 4.3086 H 0 0 0 0 0 0 -5.3352 -1.6927 2.4048 H 0 0 0 0 0 0 -4.2080 -1.5965 0.2752 H 0 0 0 0 0 0 -3.7028 -0.5823 5.5942 H 0 0 0 0 0 0 -7.9620 0.6096 5.8872 H 0 0 0 0 0 0 -9.0349 0.2731 7.2641 H 0 0 0 0 0 0 -8.4742 -1.6622 8.8867 H 0 0 0 0 0 0 -6.7790 -2.1359 8.9603 H 0 0 0 0 0 0 1 2 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 1 40 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 7 44 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 37 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 35 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 37 55 1 0 0 0 37 56 1 0 0 0 M END > ZINC04512330 > 10_R_13_8_12_11 > 23_R_21_30_25_24 > 25_R_23_37_27_26 > 28_R_35_30_27_29 > 30_S_32_23_28_31 > 35_R_34_28_37_36 > 131.948 > 5.29371e-05 > 1 > 10_R_13_8_12_11 > 23_R_21_30_25_24 > 25_R_23_37_27_26 > 28_R_35_30_27_29 > 30_S_32_23_28_31 > 35_R_34_28_37_36 > 10_R_13_8_12_11 > 23_R_21_30_25_24 > 25_R_23_37_27_26 > 28_R_35_30_27_29 > 30_S_32_23_28_31 > 35_R_34_28_37_36 > ZINC04512330-1669 $$$$ ZINC04515546 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 -3.1599 6.1485 -5.7934 C 0 0 0 0 0 0 -2.7134 5.7163 -7.0524 C 0 0 0 0 0 0 -1.3661 5.3599 -7.2348 C 0 0 0 0 0 0 -0.4422 5.4304 -6.1663 C 0 0 0 0 0 0 -0.9012 5.8349 -4.8759 C 0 0 0 0 0 0 -2.2587 6.2074 -4.7153 C 0 0 0 0 0 0 0.0214 5.9147 -3.6844 C 0 0 0 0 0 0 1.2129 6.2107 -3.8035 O 0 0 0 0 0 0 -0.5078 5.5679 -2.5055 N 0 0 0 0 0 0 0.2833 5.5145 -1.3617 N 0 0 0 0 0 0 0.0756 4.5720 -0.3646 C 0 0 0 0 0 0 -0.7662 3.5240 -0.4952 C 0 0 0 0 0 0 -0.2061 2.4674 -1.4487 C 0 0 0 0 0 0 1.1448 1.9671 -0.8559 C 0 0 2 0 0 0 1.6112 1.2579 -1.5408 H 0 0 0 0 0 0 0.8740 1.2795 0.5021 C 0 0 0 0 0 0 0.1878 2.2884 1.4523 C 0 0 2 0 0 0 -0.0347 1.8071 2.4054 H 0 0 0 0 0 0 -1.1153 2.7876 0.7945 C 0 0 0 0 0 0 1.1119 3.5075 1.6784 C 0 0 0 0 0 0 1.3888 4.1948 0.3197 C 0 0 1 0 0 0 2.0973 3.1725 -0.6113 C 0 0 0 0 0 0 0.8481 5.0955 -6.3808 N 0 0 0 0 0 0 1.8152 5.3678 -7.7784 S 0 0 0 0 0 0 3.2035 5.2530 -7.3103 O 0 0 0 0 0 0 1.2812 4.5018 -8.8398 O 0 0 0 0 0 0 1.5488 7.0671 -8.2391 C 0 0 0 0 0 0 2.1215 8.1637 -7.6510 C 0 0 0 0 0 0 1.6955 9.3933 -8.2384 C 0 0 0 0 0 0 0.8031 9.2113 -9.2646 C 0 0 0 0 0 0 0.4677 7.5181 -9.5310 S 0 0 0 0 0 0 -4.1935 6.4337 -5.6556 H 0 0 0 0 0 0 -3.4014 5.6607 -7.8837 H 0 0 0 0 0 0 -1.0554 5.0280 -8.2146 H 0 0 0 0 0 0 -2.6242 6.5542 -3.7595 H 0 0 0 0 0 0 -1.4595 5.2486 -2.4022 H 0 0 0 0 0 0 1.2264 5.8638 -1.4975 H 0 0 0 0 0 0 -0.0453 2.8921 -2.4396 H 0 0 0 0 0 0 -0.9136 1.6472 -1.5760 H 0 0 0 0 0 0 0.2401 0.4031 0.3609 H 0 0 0 0 0 0 1.8053 0.9171 0.9394 H 0 0 0 0 0 0 -1.8028 1.9646 0.5953 H 0 0 0 0 0 0 -1.6365 3.4739 1.4632 H 0 0 0 0 0 0 2.0465 3.1968 2.1470 H 0 0 0 0 0 0 0.6425 4.2133 2.3650 H 0 0 0 0 0 0 2.0155 5.0754 0.4686 H 0 0 0 0 0 0 3.0359 2.8366 -0.1688 H 0 0 0 0 0 0 2.3591 3.6381 -1.5627 H 0 0 0 0 0 0 1.4275 5.1863 -5.5553 H 0 0 0 0 0 0 2.8221 8.1121 -6.8300 H 0 0 0 0 0 0 2.0550 10.3519 -7.8916 H 0 0 0 0 0 0 0.3245 9.9594 -9.8810 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 21 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 M END > ZINC04515546 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 76.5828 > 0.000161945 > 1 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_46 > 14_R_13_22_16_15 > 17_S_19_20_16_18 > 21_S_11_22_20_46 > ZINC04515546-1670 $$$$ ZINC04516168 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 -1.6431 -2.1956 -2.0127 C 0 0 0 0 0 0 -2.4043 -0.9368 -1.5726 C 0 0 0 0 0 0 -2.4637 -0.8094 -0.1201 N 0 0 0 0 0 0 -1.5722 -0.2641 0.7452 C 0 0 0 0 0 0 -1.9937 -0.3136 2.0142 N 0 0 0 0 0 0 -3.2167 -0.9353 1.9910 N 0 0 0 0 0 0 -3.4492 -1.2120 0.7092 C 0 0 0 0 0 0 -4.8982 -2.0347 0.1224 S 0 0 0 0 0 0 -5.7721 -2.2654 1.7119 C 0 0 0 0 0 0 -7.1212 -2.9766 1.6038 C 0 0 0 0 0 0 -7.8639 -2.9980 2.5818 O 0 0 0 0 0 0 -7.4157 -3.5327 0.4158 N 0 0 0 0 0 0 -8.5751 -4.2518 0.0191 C 0 0 0 0 0 0 -8.8539 -4.3247 -1.3604 C 0 0 0 0 0 0 -9.9733 -5.0415 -1.8216 C 0 0 0 0 0 0 -10.8348 -5.6897 -0.9164 C 0 0 0 0 0 0 -10.5521 -5.6389 0.4727 C 0 0 0 0 0 0 -9.4215 -4.9309 0.9274 C 0 0 0 0 0 0 -11.3006 -6.3090 1.4076 O 0 0 0 0 0 0 -12.6602 -5.9191 1.4925 C 0 0 0 0 0 0 -13.4919 -6.5702 0.3863 C 0 0 0 0 0 0 -13.1727 -5.9988 -0.9962 C 0 0 0 0 0 0 -11.8866 -6.3985 -1.4397 O 0 0 0 0 0 0 -0.2749 0.3333 0.4167 C 0 0 0 0 0 0 0.6457 0.9840 1.1932 C 0 0 0 0 0 0 1.7248 1.3450 0.3390 C 0 0 0 0 0 0 1.3874 0.8871 -0.9021 C 0 0 0 0 0 0 0.1748 0.2697 -0.8709 O 0 0 0 0 0 0 -1.6104 -2.2683 -3.1001 H 0 0 0 0 0 0 -0.6140 -2.1876 -1.6520 H 0 0 0 0 0 0 -2.1223 -3.0995 -1.6351 H 0 0 0 0 0 0 -3.4179 -0.9582 -1.9727 H 0 0 0 0 0 0 -1.9519 -0.0398 -1.9936 H 0 0 0 0 0 0 -5.1414 -2.8399 2.3912 H 0 0 0 0 0 0 -5.9361 -1.2917 2.1753 H 0 0 0 0 0 0 -6.7284 -3.3489 -0.3006 H 0 0 0 0 0 0 -8.2140 -3.8325 -2.0780 H 0 0 0 0 0 0 -10.1764 -5.0981 -2.8806 H 0 0 0 0 0 0 -9.2169 -4.9310 1.9874 H 0 0 0 0 0 0 -12.7564 -4.8318 1.4740 H 0 0 0 0 0 0 -13.0336 -6.2448 2.4635 H 0 0 0 0 0 0 -14.5473 -6.3993 0.5987 H 0 0 0 0 0 0 -13.3461 -7.6507 0.3912 H 0 0 0 0 0 0 -13.2672 -4.9112 -1.0057 H 0 0 0 0 0 0 -13.8981 -6.3766 -1.7169 H 0 0 0 0 0 0 0.5432 1.1711 2.2527 H 0 0 0 0 0 0 2.6319 1.8710 0.6004 H 0 0 0 0 0 0 1.8699 0.9133 -1.8691 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 13 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 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 24 28 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 M END > ZINC04516168 > 14.4229 > 0.000131319 > 1 > ZINC04516168-1671 $$$$ ZINC04517147 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.2480 3.5536 -6.1127 C 0 0 0 0 0 0 3.3438 4.0012 -4.9574 C 0 0 0 0 0 0 3.9620 3.7349 -3.7059 O 0 0 0 0 0 0 3.7954 2.5377 -3.0928 C 0 0 0 0 0 0 3.1126 1.6367 -3.5867 O 0 0 0 0 0 0 4.5019 2.4211 -1.7676 C 0 0 0 0 0 0 5.5906 3.1756 -1.4397 C 0 0 0 0 0 0 6.2292 3.0594 -0.2319 O 0 0 0 0 0 0 5.6450 2.3883 0.8128 C 0 0 0 0 0 0 6.1898 2.5688 2.0991 C 0 0 0 0 0 0 5.6362 1.9058 3.2098 C 0 0 0 0 0 0 4.5314 1.0535 3.0353 C 0 0 0 0 0 0 3.9832 0.8689 1.7524 C 0 0 0 0 0 0 4.5335 1.5378 0.6294 C 0 0 0 0 0 0 3.9603 1.3601 -0.7815 C 0 0 1 0 0 0 2.4456 1.2685 -0.7470 C 0 0 0 0 0 0 2.0225 0.0446 -1.0612 C 0 0 0 0 0 0 0.5725 -0.4073 -1.1512 C 0 0 0 0 0 0 -0.3721 0.5795 -0.4088 C 0 0 0 0 0 0 0.0186 2.0581 -0.7106 C 0 0 0 0 0 0 1.5068 2.3711 -0.4917 C 0 0 0 0 0 0 1.8521 3.5056 -0.1703 O 0 0 0 0 0 0 -0.3130 0.3092 1.1114 C 0 0 0 0 0 0 -1.8176 0.3410 -0.8818 C 0 0 0 0 0 0 3.1104 -0.7787 -1.3504 N 0 0 0 0 0 0 4.2624 -0.0814 -1.2315 C 0 0 0 0 0 0 5.3957 -0.5112 -1.4517 O 0 0 0 0 0 0 3.0002 -2.1676 -1.7996 C 0 0 0 0 0 0 2.6791 -2.2777 -3.2334 C 0 0 0 0 0 0 2.4136 -2.3427 -4.4232 C 0 0 0 0 0 0 6.2371 4.1136 -2.2246 N 0 0 0 0 0 0 5.2171 4.0506 -6.0694 H 0 0 0 0 0 0 4.4203 2.4771 -6.0837 H 0 0 0 0 0 0 3.7926 3.7903 -7.0741 H 0 0 0 0 0 0 2.3643 3.5247 -5.0236 H 0 0 0 0 0 0 3.1696 5.0750 -5.0270 H 0 0 0 0 0 0 7.0401 3.2215 2.2294 H 0 0 0 0 0 0 6.0612 2.0502 4.1923 H 0 0 0 0 0 0 4.1060 0.5401 3.8855 H 0 0 0 0 0 0 3.1399 0.2037 1.6428 H 0 0 0 0 0 0 0.4502 -1.4212 -0.7696 H 0 0 0 0 0 0 0.3180 -0.4404 -2.2121 H 0 0 0 0 0 0 -0.2051 2.2940 -1.7510 H 0 0 0 0 0 0 -0.5749 2.7413 -0.1028 H 0 0 0 0 0 0 -0.9683 0.9871 1.6600 H 0 0 0 0 0 0 -0.6293 -0.7076 1.3476 H 0 0 0 0 0 0 0.6909 0.4345 1.5172 H 0 0 0 0 0 0 -1.9236 0.5229 -1.9521 H 0 0 0 0 0 0 -2.1357 -0.6851 -0.6928 H 0 0 0 0 0 0 -2.5190 1.0009 -0.3693 H 0 0 0 0 0 0 3.9417 -2.6938 -1.6332 H 0 0 0 0 0 0 2.2453 -2.7041 -1.2269 H 0 0 0 0 0 0 2.1917 -2.3873 -5.4659 H 0 0 0 0 0 0 6.9225 4.7234 -1.8035 H 0 0 0 0 0 0 5.7605 4.4847 -3.0365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 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 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 26 1 0 0 0 15 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04517147 > 15_R_26_6_16_14 > 44.1265 > 8.76481e-05 > 1 > 15_R_26_6_16_14 > 15_R_26_6_16_14 > ZINC04517147-1672 $$$$ ZINC04517921 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.5398 -4.1790 -1.1617 C 0 0 0 0 0 0 -5.0586 -3.7982 -1.1867 C 0 0 0 0 0 0 -4.8824 -2.6374 -0.3880 O 0 0 0 0 0 0 -3.6149 -2.1106 -0.2698 C 0 0 0 0 0 0 -3.4776 -0.9533 0.5209 C 0 0 0 0 0 0 -2.2197 -0.3454 0.6981 C 0 0 0 0 0 0 -1.0696 -0.8880 0.0876 C 0 0 0 0 0 0 -1.2033 -2.0451 -0.7085 C 0 0 0 0 0 0 -2.4615 -2.6538 -0.8876 C 0 0 0 0 0 0 0.2398 -0.2541 0.2813 C 0 0 0 0 0 0 1.4693 -0.8466 0.4952 C 0 0 0 0 0 0 2.7500 0.3319 0.6461 S 0 0 0 0 0 0 1.5551 1.6014 0.4278 C 0 0 0 0 0 0 0.3160 1.1461 0.2613 N 0 0 0 0 0 0 1.7629 2.9949 0.4172 N 0 0 0 0 0 0 2.9142 3.6576 0.5893 C 0 0 0 0 0 0 4.0199 3.1351 0.7099 O 0 0 0 0 0 0 2.7903 5.1523 0.5460 C 0 0 0 0 0 0 1.6828 5.8151 1.1295 C 0 0 0 0 0 0 1.5982 7.2227 1.1049 C 0 0 0 0 0 0 2.6229 7.9798 0.5034 C 0 0 0 0 0 0 3.7251 7.3222 -0.0754 C 0 0 0 0 0 0 3.8193 5.9183 -0.0453 C 0 0 0 0 0 0 5.0578 8.2788 -0.7920 S 0 0 0 0 0 0 5.6628 7.4884 -1.8724 O 0 0 0 0 0 0 4.5626 9.6372 -1.0549 O 0 0 0 0 0 0 6.2852 8.3998 0.5466 C 0 0 0 0 0 0 1.7892 -2.3014 0.6179 C 0 0 0 0 0 0 -6.8716 -4.3865 -0.1442 H 0 0 0 0 0 0 -7.1562 -3.3712 -1.5567 H 0 0 0 0 0 0 -6.7253 -5.0685 -1.7637 H 0 0 0 0 0 0 -4.7471 -3.6045 -2.2144 H 0 0 0 0 0 0 -4.4612 -4.6236 -0.7965 H 0 0 0 0 0 0 -4.3496 -0.5278 0.9956 H 0 0 0 0 0 0 -2.1364 0.5419 1.3085 H 0 0 0 0 0 0 -0.3377 -2.4660 -1.1971 H 0 0 0 0 0 0 -2.5145 -3.5356 -1.5071 H 0 0 0 0 0 0 0.9409 3.5524 0.2610 H 0 0 0 0 0 0 0.8969 5.2536 1.6156 H 0 0 0 0 0 0 0.7514 7.7235 1.5530 H 0 0 0 0 0 0 2.5707 9.0593 0.4801 H 0 0 0 0 0 0 4.6826 5.4349 -0.4832 H 0 0 0 0 0 0 6.6052 7.3973 0.8225 H 0 0 0 0 0 0 7.1330 8.9730 0.1778 H 0 0 0 0 0 0 5.8328 8.9054 1.3964 H 0 0 0 0 0 0 1.9566 -2.7457 -0.3632 H 0 0 0 0 0 0 2.6902 -2.4553 1.2124 H 0 0 0 0 0 0 0.9775 -2.8427 1.1049 H 0 0 0 0 0 0 1 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 38 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 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04517921 > -31.2464 > 6.59272e-05 > 1 > ZINC04517921-1673 $$$$ ZINC04552939 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 4.1104 9.3510 -0.0712 C 0 0 0 0 0 0 3.9247 7.8499 -0.0963 C 0 0 0 0 0 0 5.0568 6.9514 -0.1472 C 0 0 0 0 0 0 4.8987 5.6145 -0.1720 C 0 0 0 0 0 0 3.5825 5.0041 -0.1488 C 0 0 0 0 0 0 3.3936 3.7203 -0.1694 N 0 0 0 0 0 0 2.1004 3.1990 -0.1455 C 0 0 0 0 0 0 1.0142 3.9906 -0.1070 C 0 0 0 0 0 0 -0.3183 3.4245 -0.1083 C 0 0 0 0 0 0 -0.4943 2.0867 -0.1860 C 0 0 0 0 0 0 0.6856 1.2554 -0.2589 C 0 0 0 0 0 0 1.9443 1.8032 -0.1879 N 0 0 0 0 0 0 3.1351 0.9148 -0.1400 C 0 0 0 0 0 0 3.4353 0.3208 -1.4744 C 0 0 0 0 0 0 4.0886 0.7745 -2.5861 C 0 0 0 0 0 0 4.0198 -0.2751 -3.5434 C 0 0 0 0 0 0 3.3286 -1.2908 -2.9468 C 0 0 0 0 0 0 2.9563 -0.9386 -1.6846 O 0 0 0 0 0 0 -1.8533 1.5036 -0.2223 C 0 0 0 0 0 0 -2.0637 0.2951 -0.3263 O 0 0 0 0 0 0 -2.8723 2.3754 -0.1364 N 0 0 0 0 0 0 -4.2887 2.0191 -0.1636 C 0 0 0 0 0 0 -4.8234 1.9855 -1.6107 C 0 0 0 0 0 0 -5.8387 3.1293 -1.7340 C 0 0 0 0 0 0 -5.5635 4.0505 -0.5475 C 0 0 0 0 0 0 -5.1087 3.0986 0.5564 C 0 0 0 0 0 0 1.1794 5.4489 -0.0787 C 0 0 0 0 0 0 0.2015 6.1992 -0.0382 O 0 0 0 0 0 0 2.4721 5.9046 -0.1009 N 0 0 0 0 0 0 2.6971 7.3019 -0.0768 C 0 0 0 0 0 0 5.1441 9.6187 0.1505 H 0 0 0 0 0 0 3.8475 9.7825 -1.0377 H 0 0 0 0 0 0 3.4758 9.8061 0.6903 H 0 0 0 0 0 0 6.0567 7.3629 -0.1666 H 0 0 0 0 0 0 5.7925 5.0092 -0.2099 H 0 0 0 0 0 0 -1.1498 4.1141 -0.0591 H 0 0 0 0 0 0 -0.4013 -0.4511 -0.4090 H 0 0 0 0 0 0 4.0217 1.4240 0.2358 H 0 0 0 0 0 0 2.9530 0.1240 0.5878 H 0 0 0 0 0 0 4.5667 1.7379 -2.7013 H 0 0 0 0 0 0 4.4321 -0.2907 -4.5435 H 0 0 0 0 0 0 3.0349 -2.2821 -3.2673 H 0 0 0 0 0 0 -2.6754 3.3604 -0.0587 H 0 0 0 0 0 0 -4.4406 1.0559 0.3296 H 0 0 0 0 0 0 -4.0227 2.1090 -2.3413 H 0 0 0 0 0 0 -5.3000 1.0288 -1.8304 H 0 0 0 0 0 0 -6.8506 2.7281 -1.6544 H 0 0 0 0 0 0 -5.7709 3.6496 -2.6903 H 0 0 0 0 0 0 -6.4378 4.6377 -0.2624 H 0 0 0 0 0 0 -4.7624 4.7480 -0.7955 H 0 0 0 0 0 0 -5.9883 2.6378 1.0101 H 0 0 0 0 0 0 -4.5679 3.6047 1.3575 H 0 0 0 0 0 0 1.8119 7.9244 -0.0413 H 0 0 0 0 0 0 0.5594 -0.0869 -0.3906 N 0 3 0 0 0 0 1.3200 -0.6961 -0.6796 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 30 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 29 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 27 1 0 0 0 9 10 2 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 54 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 37 54 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC04552939 > 68.7743 > 8.86564e-05 > 1 > ZINC04552939-1674 $$$$ ZINC04586880 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.3915 4.0892 -0.2938 C 0 0 0 0 0 0 7.9736 3.5467 -0.2389 C 0 0 0 0 0 0 6.9501 3.7965 0.5928 C 0 0 0 0 0 0 5.8260 2.9752 0.1433 C 0 0 0 0 0 0 4.5807 2.8523 0.6725 C 0 0 0 0 0 0 3.4254 2.0822 0.1796 C 0 0 0 0 0 0 2.7199 1.2612 1.0818 C 0 0 0 0 0 0 1.5987 0.5255 0.6529 C 0 0 0 0 0 0 1.1554 0.5989 -0.6816 C 0 0 0 0 0 0 1.8558 1.4331 -1.5868 C 0 0 0 0 0 0 2.9758 2.1696 -1.1551 C 0 0 0 0 0 0 0.0534 -0.1562 -1.0144 O 0 0 0 0 0 0 -0.4060 -0.1190 -2.3658 C 0 0 0 0 0 0 -1.6205 -1.0373 -2.5263 C 0 0 0 0 0 0 -2.1974 -1.0865 -3.6110 O 0 0 0 0 0 0 -1.9697 -1.7383 -1.4363 N 0 0 0 0 0 0 -3.0174 -2.6703 -1.2163 C 0 0 0 0 0 0 -3.9528 -3.0635 -2.2036 C 0 0 0 0 0 0 -4.9591 -3.9963 -1.8936 C 0 0 0 0 0 0 -5.0385 -4.5416 -0.6002 C 0 0 0 0 0 0 -4.1113 -4.1550 0.3856 C 0 0 0 0 0 0 -3.0925 -3.2161 0.0859 C 0 0 0 0 0 0 -2.1481 -2.7889 0.9994 O 0 0 0 0 0 0 -2.1910 -3.3270 2.3127 C 0 0 0 0 0 0 6.3227 2.2273 -1.0111 C 0 0 0 0 0 0 5.7719 1.3863 -1.7144 O 0 0 0 0 0 0 7.5867 2.6189 -1.1840 N 0 0 0 0 0 0 7.0254 4.7596 1.7305 C 0 0 0 0 0 0 8.0454 5.3812 2.0319 O 0 0 0 0 0 0 5.8763 4.8957 2.4040 O 0 0 0 0 0 0 5.8122 5.7864 3.5053 C 0 0 0 0 0 0 9.9193 3.8632 0.6336 H 0 0 0 0 0 0 9.9578 3.6585 -1.1198 H 0 0 0 0 0 0 9.3779 5.1724 -0.4200 H 0 0 0 0 0 0 4.3235 3.4293 1.5423 H 0 0 0 0 0 0 3.0414 1.1860 2.1102 H 0 0 0 0 0 0 1.0732 -0.1048 1.3550 H 0 0 0 0 0 0 1.5595 1.5271 -2.6200 H 0 0 0 0 0 0 3.4950 2.8004 -1.8615 H 0 0 0 0 0 0 -0.6979 0.8944 -2.6453 H 0 0 0 0 0 0 0.3752 -0.4569 -3.0484 H 0 0 0 0 0 0 -1.3828 -1.5666 -0.6302 H 0 0 0 0 0 0 -3.9214 -2.6662 -3.2062 H 0 0 0 0 0 0 -5.6696 -4.2918 -2.6521 H 0 0 0 0 0 0 -5.8120 -5.2580 -0.3637 H 0 0 0 0 0 0 -4.2046 -4.5954 1.3659 H 0 0 0 0 0 0 -1.3832 -2.8961 2.9041 H 0 0 0 0 0 0 -3.1300 -3.0851 2.8123 H 0 0 0 0 0 0 -2.0521 -4.4090 2.3051 H 0 0 0 0 0 0 8.1966 2.2687 -1.9056 H 0 0 0 0 0 0 6.5200 5.4950 4.2825 H 0 0 0 0 0 0 6.0385 6.8069 3.1935 H 0 0 0 0 0 0 4.8106 5.7754 3.9348 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 27 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 25 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 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 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04586880 > 21.2921 > 0.000145865 > 1 > ZINC04586880-1675 $$$$ ZINC04596095 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.7820 3.6272 -2.9815 C 0 0 0 0 0 0 5.3572 3.2573 -1.5559 C 0 0 0 0 0 0 4.0405 2.4699 -1.5209 C 0 0 0 0 0 0 3.6157 2.1027 -0.0885 C 0 0 0 0 0 0 2.3460 1.3669 -0.0754 N 0 0 0 0 0 0 1.1336 2.1049 -0.0079 C 0 0 0 0 0 0 -0.0416 1.4340 -0.0013 C 0 0 0 0 0 0 -0.1075 -0.0275 -0.0548 C 0 0 0 0 0 0 -1.1614 -0.6588 -0.0384 O 0 0 0 0 0 0 1.1013 -0.6153 -0.1216 N 0 0 0 0 0 0 1.1117 -1.6198 -0.1655 H 0 0 0 0 0 0 2.3146 -0.0034 -0.1385 C 0 0 0 0 0 0 3.3313 -0.6914 -0.2101 O 0 0 0 0 0 0 -1.0615 2.3815 0.0599 N 0 0 0 0 0 0 -0.4125 3.5746 0.0971 C 0 0 0 0 0 0 0.9202 3.4760 0.0567 N 0 0 0 0 0 0 -1.1198 4.8889 0.1748 C 0 0 0 0 0 0 -1.6399 5.4043 -1.4866 S 0 0 0 0 0 0 -2.3457 6.9501 -1.0509 C 0 0 0 0 0 0 -2.5790 7.4502 0.1635 N 0 0 0 0 0 0 -3.1543 8.6815 -0.0501 N 0 0 0 0 0 0 -3.2282 8.8334 -1.3784 C 0 0 0 0 0 0 -2.7347 7.7651 -2.0610 O 0 0 0 0 0 0 -3.7600 9.9677 -2.1337 C 0 0 0 0 0 0 -3.7579 9.9637 -3.5477 C 0 0 0 0 0 0 -4.2730 11.0623 -4.2643 C 0 0 0 0 0 0 -4.7941 12.1728 -3.5733 C 0 0 0 0 0 0 -4.8001 12.1851 -2.1655 C 0 0 0 0 0 0 -4.2849 11.0866 -1.4492 C 0 0 0 0 0 0 -2.4992 2.1429 0.0838 C 0 0 0 0 0 0 -3.0025 1.8672 1.5086 C 0 0 0 0 0 0 -4.5170 1.6378 1.5606 C 0 0 0 0 0 0 5.0290 4.2472 -3.4692 H 0 0 0 0 0 0 6.7184 4.1857 -2.9759 H 0 0 0 0 0 0 5.9307 2.7366 -3.5928 H 0 0 0 0 0 0 5.2546 4.1675 -0.9635 H 0 0 0 0 0 0 6.1475 2.6706 -1.0855 H 0 0 0 0 0 0 4.1466 1.5614 -2.1157 H 0 0 0 0 0 0 3.2532 3.0604 -1.9926 H 0 0 0 0 0 0 3.5138 3.0088 0.5106 H 0 0 0 0 0 0 4.4011 1.5218 0.3985 H 0 0 0 0 0 0 -1.9776 4.8159 0.8437 H 0 0 0 0 0 0 -0.4431 5.6347 0.5940 H 0 0 0 0 0 0 -3.3607 9.1184 -4.0912 H 0 0 0 0 0 0 -4.2680 11.0529 -5.3450 H 0 0 0 0 0 0 -5.1890 13.0155 -4.1231 H 0 0 0 0 0 0 -5.1994 13.0372 -1.6340 H 0 0 0 0 0 0 -4.2926 11.1035 -0.3682 H 0 0 0 0 0 0 -3.0161 3.0016 -0.3440 H 0 0 0 0 0 0 -2.7310 1.3052 -0.5746 H 0 0 0 0 0 0 -2.4946 0.9901 1.9125 H 0 0 0 0 0 0 -2.7422 2.7006 2.1620 H 0 0 0 0 0 0 -5.0636 2.5092 1.1987 H 0 0 0 0 0 0 -4.8062 0.7819 0.9496 H 0 0 0 0 0 0 -4.8457 1.4406 2.5815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 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 29 2 0 0 0 24 25 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 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 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC04596095 > -20.4448 > 9.73753e-05 > 1 > ZINC04596095-1676 $$$$ ZINC04597607 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 0.3165 10.6105 2.5434 C 0 0 0 0 0 0 0.4042 9.3451 3.3458 C 0 0 0 0 0 0 0.6820 9.2359 4.7486 C 0 0 0 0 0 0 0.9482 10.1226 5.8150 C 0 0 0 0 0 0 1.1763 9.6291 7.1179 C 0 0 0 0 0 0 1.1616 8.2424 7.3849 C 0 0 0 0 0 0 0.8981 7.3364 6.3361 C 0 0 0 0 0 0 0.6644 7.8518 5.0500 C 0 0 0 0 0 0 0.3909 7.1412 3.9058 O 0 0 0 0 0 0 0.2361 8.0524 2.8826 C 0 0 0 0 0 0 -0.0683 7.5194 1.5334 C 0 0 0 0 0 0 -0.2485 8.2587 0.5671 O 0 0 0 0 0 0 -0.1324 6.1939 1.4390 N 0 0 0 0 0 0 -0.4110 5.4470 0.2288 C 0 0 0 0 0 0 -0.4078 3.9495 0.4891 C 0 0 0 0 0 0 -0.6438 3.0460 -0.5619 C 0 0 0 0 0 0 -0.6322 1.6686 -0.2836 C 0 0 0 0 0 0 -0.3852 1.2502 1.0344 C 0 0 0 0 0 0 -0.1601 2.2260 2.0195 C 0 0 0 0 0 0 -0.1702 3.5483 1.7602 N 0 0 0 0 0 0 1.4963 10.7903 8.4468 S 0 0 0 0 0 0 2.1902 10.0810 9.5310 O 0 0 0 0 0 0 2.0419 12.0239 7.8626 O 0 0 0 0 0 0 -0.0935 11.1535 9.0097 N 0 0 0 0 0 0 -0.9911 12.0059 8.2256 C 0 0 0 0 0 0 -2.3714 11.3585 8.3606 C 0 0 0 0 0 0 -2.3022 10.6386 9.7047 C 0 0 0 0 0 0 -0.8496 10.1655 9.7811 C 0 0 0 0 0 0 -0.6718 10.7267 2.0973 H 0 0 0 0 0 0 0.5076 11.4921 3.1553 H 0 0 0 0 0 0 1.0433 10.6120 1.7303 H 0 0 0 0 0 0 0.9901 11.1871 5.6419 H 0 0 0 0 0 0 1.3564 7.8924 8.3898 H 0 0 0 0 0 0 0.8807 6.2705 6.5053 H 0 0 0 0 0 0 0.0229 5.6279 2.2646 H 0 0 0 0 0 0 0.3383 5.6832 -0.5282 H 0 0 0 0 0 0 -1.3834 5.7417 -0.1686 H 0 0 0 0 0 0 -0.8302 3.4003 -1.5655 H 0 0 0 0 0 0 -0.8092 0.9461 -1.0670 H 0 0 0 0 0 0 -0.3675 0.2010 1.2891 H 0 0 0 0 0 0 0.0329 1.9382 3.0425 H 0 0 0 0 0 0 -0.9763 13.0112 8.6486 H 0 0 0 0 0 0 -0.6704 12.0758 7.1860 H 0 0 0 0 0 0 -2.5171 10.6324 7.5594 H 0 0 0 0 0 0 -3.1844 12.0835 8.3083 H 0 0 0 0 0 0 -3.0185 9.8205 9.7868 H 0 0 0 0 0 0 -2.5028 11.3435 10.5129 H 0 0 0 0 0 0 -0.7414 9.1840 9.3187 H 0 0 0 0 0 0 -0.4729 10.1030 10.8031 H 0 0 0 0 0 0 1 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 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 21 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 38 1 0 0 0 17 18 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 28 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 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04597607 > -58.9798 > 6.71418e-05 > 1 > ZINC04597607-1677 $$$$ ZINC04597608 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.2477 3.0120 -2.9486 C 0 0 0 0 0 0 -0.6360 3.1542 -1.7041 C 0 0 0 0 0 0 -1.0712 1.8305 -1.2322 N 0 0 0 0 0 0 -2.3855 1.3448 -1.6865 C 0 0 0 0 0 0 -3.5502 2.0754 -0.9986 C 0 0 0 0 0 0 -0.2242 1.0390 0.0583 S 0 0 0 0 0 0 -0.5259 -0.3974 -0.0230 O 0 0 0 0 0 0 1.1619 1.5285 0.0366 O 0 0 0 0 0 0 -1.0256 1.7083 1.5151 C 0 0 0 0 0 0 -1.9974 0.9444 2.1985 C 0 0 0 0 0 0 -2.6304 1.4856 3.3373 C 0 0 0 0 0 0 -2.2620 2.7746 3.7581 C 0 0 0 0 0 0 -1.2845 3.5610 3.0999 C 0 0 0 0 0 0 -0.6655 2.9977 1.9626 C 0 0 0 0 0 0 -1.1993 4.7914 3.8322 C 0 0 0 0 0 0 -2.1091 4.6886 4.8692 C 0 0 0 0 0 0 -2.7578 3.4724 4.8332 O 0 0 0 0 0 0 -2.4782 5.6278 5.9549 C 0 0 0 0 0 0 -1.9686 6.7430 6.0517 O 0 0 0 0 0 0 -3.3929 5.1848 6.8131 N 0 0 0 0 0 0 -3.9074 5.9194 7.9514 C 0 0 0 0 0 0 -4.9423 5.1073 8.7130 C 0 0 0 0 0 0 -5.5557 5.6377 9.8616 C 0 0 0 0 0 0 -6.5071 4.8574 10.5402 C 0 0 0 0 0 0 -6.8071 3.5784 10.0430 C 0 0 0 0 0 0 -6.1434 3.1323 8.8880 C 0 0 0 0 0 0 -5.2304 3.8751 8.2319 N 0 0 0 0 0 0 -0.3004 5.9551 3.5315 C 0 0 0 0 0 0 0.5867 3.9870 -3.2990 H 0 0 0 0 0 0 1.1330 2.4120 -2.7335 H 0 0 0 0 0 0 -0.2904 2.5325 -3.7665 H 0 0 0 0 0 0 -1.4951 3.7860 -1.9257 H 0 0 0 0 0 0 -0.0782 3.6579 -0.9147 H 0 0 0 0 0 0 -2.4554 1.4657 -2.7679 H 0 0 0 0 0 0 -2.4596 0.2728 -1.4992 H 0 0 0 0 0 0 -3.5179 1.9569 0.0834 H 0 0 0 0 0 0 -3.5537 3.1427 -1.2165 H 0 0 0 0 0 0 -4.5048 1.6737 -1.3390 H 0 0 0 0 0 0 -2.2461 -0.0454 1.8395 H 0 0 0 0 0 0 -3.3776 0.9290 3.8821 H 0 0 0 0 0 0 0.0986 3.5428 1.4310 H 0 0 0 0 0 0 -3.7835 4.2582 6.6901 H 0 0 0 0 0 0 -3.0867 6.1776 8.6222 H 0 0 0 0 0 0 -4.3599 6.8522 7.6119 H 0 0 0 0 0 0 -5.3022 6.6255 10.2186 H 0 0 0 0 0 0 -6.9978 5.2330 11.4263 H 0 0 0 0 0 0 -7.5320 2.9477 10.5357 H 0 0 0 0 0 0 -6.3507 2.1542 8.4796 H 0 0 0 0 0 0 -0.8783 6.8574 3.3289 H 0 0 0 0 0 0 0.3579 6.1717 4.3736 H 0 0 0 0 0 0 0.3303 5.7657 2.6628 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 41 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04597608 > -68.5625 > 7.8206e-05 > 1 > ZINC04597608-1678 $$$$ ZINC04606797 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.7791 5.8343 7.0781 C 0 0 0 0 0 0 -4.1775 4.4582 6.7498 C 0 0 0 0 0 0 -3.1713 4.0264 7.7417 N 0 0 0 0 0 0 -2.0702 4.9603 8.0606 C 0 0 0 0 0 0 -1.2747 5.3947 6.8173 C 0 0 0 0 0 0 -2.9282 2.3227 7.9916 S 0 0 0 0 0 0 -4.2353 1.6636 7.8534 O 0 0 0 0 0 0 -2.1339 2.1624 9.2185 O 0 0 0 0 0 0 -1.9156 1.8550 6.5893 C 0 0 0 0 0 0 -0.5186 1.7609 6.7307 C 0 0 0 0 0 0 0.2747 1.4087 5.6207 C 0 0 0 0 0 0 -0.3290 1.1502 4.3646 C 0 0 0 0 0 0 -1.7344 1.2250 4.2436 C 0 0 0 0 0 0 -2.5277 1.5813 5.3521 C 0 0 0 0 0 0 0.4017 0.7716 3.2079 N 0 0 0 0 0 0 1.7037 0.9516 2.9266 C 0 0 0 0 0 0 2.5046 1.5328 3.6535 O 0 0 0 0 0 0 2.1847 0.3923 1.5899 C 0 0 0 0 0 0 2.1715 -1.0628 1.6062 N 0 0 0 0 0 0 3.2056 -1.8868 2.0323 C 0 0 0 0 0 0 4.4959 -1.6452 2.5400 C 0 0 0 0 0 0 5.3151 -2.7407 2.8792 C 0 0 0 0 0 0 4.8408 -4.0588 2.7100 C 0 0 0 0 0 0 3.5431 -4.2918 2.2058 C 0 0 0 0 0 0 2.7060 -3.2094 1.8628 C 0 0 0 0 0 0 1.4166 -3.1960 1.3711 N 0 0 0 0 0 0 1.1642 -1.8943 1.2534 C 0 0 0 0 0 0 -0.3893 -1.2581 0.6960 S 0 0 0 0 0 0 -1.2606 -2.8183 0.3683 C 0 0 0 0 0 0 -5.1886 5.8502 8.0888 H 0 0 0 0 0 0 -4.0474 6.6372 6.9960 H 0 0 0 0 0 0 -5.5928 6.0691 6.3917 H 0 0 0 0 0 0 -3.7375 4.4529 5.7524 H 0 0 0 0 0 0 -4.9903 3.7314 6.7267 H 0 0 0 0 0 0 -2.4745 5.8332 8.5733 H 0 0 0 0 0 0 -1.3946 4.4948 8.7792 H 0 0 0 0 0 0 -0.8619 4.5413 6.2813 H 0 0 0 0 0 0 -1.8846 5.9662 6.1186 H 0 0 0 0 0 0 -0.4377 6.0308 7.1063 H 0 0 0 0 0 0 -0.0628 1.9612 7.6895 H 0 0 0 0 0 0 1.3432 1.3336 5.7598 H 0 0 0 0 0 0 -2.2166 1.0149 3.2996 H 0 0 0 0 0 0 -3.6028 1.6439 5.2666 H 0 0 0 0 0 0 -0.1346 0.3306 2.4738 H 0 0 0 0 0 0 3.2014 0.7350 1.3941 H 0 0 0 0 0 0 1.5685 0.7679 0.7730 H 0 0 0 0 0 0 4.8487 -0.6333 2.6778 H 0 0 0 0 0 0 6.3086 -2.5716 3.2740 H 0 0 0 0 0 0 5.4740 -4.8954 2.9736 H 0 0 0 0 0 0 3.1764 -5.2992 2.0821 H 0 0 0 0 0 0 -2.2658 -2.6191 -0.0018 H 0 0 0 0 0 0 -0.7281 -3.4044 -0.3815 H 0 0 0 0 0 0 -1.3407 -3.4125 1.2792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 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 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 27 1 0 0 0 19 20 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04606797 > -27.4025 > 8.53255e-05 > 1 > ZINC04606797-1679 $$$$ ZINC04620261 3D Structure written by MMmdl. 56 61 0 0 1 0 999 V2000 -5.7312 6.2381 2.3454 C 0 0 0 0 0 0 -6.5464 6.3432 1.0513 C 0 0 0 0 0 0 -5.6753 6.4814 -0.1582 C 0 0 0 0 0 0 -5.3645 7.6863 -0.6424 N 0 0 0 0 0 0 -4.5019 7.3667 -1.6754 C 0 0 0 0 0 0 -3.7772 8.1670 -2.5867 C 0 0 0 0 0 0 -2.9427 7.5253 -3.5288 C 0 0 0 0 0 0 -2.8722 6.1126 -3.5452 C 0 0 0 0 0 0 -3.5870 5.3122 -2.7284 N 0 0 0 0 0 0 -4.3430 5.9600 -1.8009 C 0 0 0 0 0 0 -5.1232 5.4142 -0.7872 N 0 0 0 0 0 0 -5.2154 3.9970 -0.4448 C 0 0 1 0 0 0 -5.8338 3.8524 0.4379 H 0 0 0 0 0 0 -5.7238 3.1010 -1.6113 C 0 0 0 0 0 0 -4.5622 2.1602 -2.0263 C 0 0 0 0 0 0 -3.4973 2.4290 -1.0030 C 0 0 0 0 0 0 -3.8477 3.4481 -0.1403 C 0 0 0 0 0 0 -3.0617 3.9370 0.8323 N 0 0 0 0 0 0 -1.8221 3.3938 0.8980 C 0 0 0 0 0 0 -1.3436 2.3424 0.0750 C 0 0 0 0 0 0 -2.2181 1.8576 -0.9262 C 0 0 0 0 0 0 0.0180 1.7868 0.2575 C 0 0 0 0 0 0 0.4419 1.4905 1.5766 C 0 0 0 0 0 0 1.7123 0.9471 1.8388 C 0 0 0 0 0 0 2.5891 0.6843 0.7750 C 0 0 0 0 0 0 2.1838 0.9705 -0.5402 C 0 0 0 0 0 0 0.9144 1.5209 -0.8219 C 0 0 0 0 0 0 0.6084 1.7855 -2.2426 C 0 0 0 0 0 0 0.3395 2.7779 -4.0609 N 0 0 0 0 0 0 0.2413 1.4548 -4.2736 N 0 0 0 0 0 0 0.4296 0.7914 -3.1230 N 0 0 0 0 0 0 -1.9367 5.3963 -4.4960 C 0 0 0 0 0 0 -3.8704 9.6769 -2.5254 C 0 0 0 0 0 0 -5.0741 5.3677 2.3283 H 0 0 0 0 0 0 -5.1025 7.1193 2.4771 H 0 0 0 0 0 0 -6.3811 6.1532 3.2154 H 0 0 0 0 0 0 -7.1936 7.2193 1.1069 H 0 0 0 0 0 0 -7.2150 5.4912 0.9360 H 0 0 0 0 0 0 -2.3366 8.0967 -4.2168 H 0 0 0 0 0 0 -6.5603 2.4975 -1.2598 H 0 0 0 0 0 0 -6.0861 3.6801 -2.4611 H 0 0 0 0 0 0 -4.8518 1.1095 -2.0265 H 0 0 0 0 0 0 -4.1745 2.4172 -3.0139 H 0 0 0 0 0 0 -1.1869 3.8061 1.6681 H 0 0 0 0 0 0 -1.9200 1.0790 -1.6130 H 0 0 0 0 0 0 -0.2236 1.6717 2.4070 H 0 0 0 0 0 0 2.0094 0.7287 2.8535 H 0 0 0 0 0 0 3.5667 0.2648 0.9586 H 0 0 0 0 0 0 2.8462 0.7735 -1.3708 H 0 0 0 0 0 0 -2.0017 5.8113 -5.5006 H 0 0 0 0 0 0 -0.9076 5.4874 -4.1464 H 0 0 0 0 0 0 -2.1637 4.3300 -4.5517 H 0 0 0 0 0 0 -4.9037 9.9850 -2.3633 H 0 0 0 0 0 0 -3.2691 10.0515 -1.6971 H 0 0 0 0 0 0 -3.5165 10.1339 -3.4491 H 0 0 0 0 0 0 0.5839 3.0185 -2.7630 N 0 5 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 39 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 12 13 1 0 0 0 12 17 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 31 2 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 32 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M CHG 1 56 -1 M END > ZINC04620261 > 12_S_11_17_14_13 > -12.9472 > 0.000105258 > 1 > 12_S_11_17_14_13 > 12_S_11_17_14_13 > ZINC04620261-1680 $$$$ ZINC04621418 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -2.6281 12.9586 -1.7348 C 0 0 0 0 0 0 -2.3501 11.6229 -2.1133 O 0 0 0 0 0 0 -3.1212 10.6438 -1.6359 C 0 0 0 0 0 0 -4.0831 10.7719 -0.8777 O 0 0 0 0 0 0 -2.6553 9.5002 -2.1366 O 0 0 0 0 0 0 -3.2896 8.2857 -1.7760 C 0 0 0 0 0 0 -2.4756 7.1114 -2.3218 C 0 0 0 0 0 0 -1.2905 6.9925 -1.5475 O 0 0 0 0 0 0 -0.3016 6.1439 -1.9937 C 0 0 0 0 0 0 -0.5298 5.1419 -2.9587 C 0 0 0 0 0 0 0.5386 4.3273 -3.3529 C 0 0 0 0 0 0 1.7723 4.4462 -2.8410 N 0 0 0 0 0 0 2.0076 5.3800 -1.8977 C 0 0 0 0 0 0 0.9970 6.2695 -1.4452 C 0 0 0 0 0 0 1.2836 7.3646 -0.4183 C 0 0 0 0 0 0 2.3287 8.3826 -0.8954 C 0 0 0 0 0 0 3.7782 7.9181 -0.7056 C 0 0 0 0 0 0 4.1977 6.7365 -1.5985 C 0 0 0 0 0 0 3.4498 5.4017 -1.3920 C 0 0 1 0 0 0 4.0077 4.6499 -1.9534 H 0 0 0 0 0 0 3.5241 4.8622 0.3851 S 0 0 2 0 0 0 4.9940 4.8092 0.8114 O 0 0 0 0 0 0 3.0503 3.1304 0.0304 C 0 0 0 0 0 0 1.8473 2.6813 0.4250 N 0 0 0 0 0 0 1.1628 3.2347 0.9100 H 0 0 0 0 0 0 1.7679 1.3649 0.0112 C 0 0 0 0 0 0 0.7815 0.3675 0.1075 C 0 0 0 0 0 0 1.0437 -0.9043 -0.4408 C 0 0 0 0 0 0 2.2785 -1.1636 -1.0735 C 0 0 0 0 0 0 3.2618 -0.1545 -1.1640 C 0 0 0 0 0 0 3.0245 1.1262 -0.6247 C 0 0 0 0 0 0 3.8289 2.2509 -0.5973 N 0 0 0 0 0 0 -1.9139 13.6344 -2.2047 H 0 0 0 0 0 0 -3.6314 13.2501 -2.0479 H 0 0 0 0 0 0 -2.5522 13.0794 -0.6533 H 0 0 0 0 0 0 -4.2940 8.2733 -2.2012 H 0 0 0 0 0 0 -3.3910 8.2059 -0.6924 H 0 0 0 0 0 0 -2.2513 7.2675 -3.3785 H 0 0 0 0 0 0 -3.0601 6.1953 -2.2297 H 0 0 0 0 0 0 -1.4942 4.9767 -3.4111 H 0 0 0 0 0 0 0.3975 3.5558 -4.0954 H 0 0 0 0 0 0 0.3725 7.9175 -0.1915 H 0 0 0 0 0 0 1.5744 6.9231 0.5337 H 0 0 0 0 0 0 2.1379 8.6745 -1.9295 H 0 0 0 0 0 0 2.2033 9.2922 -0.3060 H 0 0 0 0 0 0 4.4368 8.7582 -0.9298 H 0 0 0 0 0 0 3.9622 7.6865 0.3442 H 0 0 0 0 0 0 5.2570 6.5488 -1.4178 H 0 0 0 0 0 0 4.1228 7.0225 -2.6480 H 0 0 0 0 0 0 -0.1613 0.5666 0.5930 H 0 0 0 0 0 0 0.2987 -1.6863 -0.3766 H 0 0 0 0 0 0 2.4745 -2.1416 -1.4914 H 0 0 0 0 0 0 4.2078 -0.3463 -1.6456 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 32 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 M END > ZINC04621418 > 19_R_21_13_18_20 > 21_S_22_23_19 > -38.69 > 0.000110182 > 1 > 19_R_21_13_18_20 > 21_S_22_23_19 > 19_R_21_13_18_20 > 21_S_22_23_19 > ZINC04621418-1681 $$$$ ZINC04622602 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 5.5122 -0.0952 0.4867 C 0 0 0 0 0 0 4.1850 0.1629 -0.2339 C 0 0 0 0 0 0 3.0159 0.3540 0.7443 C 0 0 0 0 0 0 1.7575 0.5601 0.0445 N 0 0 0 0 0 0 1.1642 1.7816 -0.2639 C 0 0 0 0 0 0 1.5297 3.1230 -0.0398 C 0 0 0 0 0 0 0.6803 4.1516 -0.4950 C 0 0 0 0 0 0 -0.5190 3.8345 -1.1671 C 0 0 0 0 0 0 -0.8778 2.4879 -1.3908 C 0 0 0 0 0 0 -0.0442 1.4417 -0.9439 C 0 0 0 0 0 0 -0.1884 0.0734 -1.0578 N 0 0 0 0 0 0 0.9032 -0.3719 -0.4399 C 0 0 0 0 0 0 1.2511 -1.7387 -0.3180 N 0 0 0 0 0 0 0.4841 -2.8314 -0.4550 C 0 0 0 0 0 0 -0.7413 -2.8441 -0.5454 O 0 0 0 0 0 0 1.2429 -4.1241 -0.3443 C 0 0 0 0 0 0 2.5293 -4.2670 -0.9204 C 0 0 0 0 0 0 3.2212 -5.4913 -0.8191 C 0 0 0 0 0 0 2.6252 -6.5781 -0.1507 C 0 0 0 0 0 0 1.3434 -6.4519 0.4168 C 0 0 0 0 0 0 0.6516 -5.2281 0.3118 C 0 0 0 0 0 0 3.5031 -8.1353 -0.0287 S 0 0 0 0 0 0 4.9342 -7.8792 -0.2499 O 0 0 0 0 0 0 3.0384 -8.8418 1.1742 O 0 0 0 0 0 0 2.9147 -9.0014 -1.4066 N 0 0 0 0 0 0 1.6003 -9.6642 -1.3412 C 0 0 0 0 0 0 1.7473 -11.1867 -1.4889 C 0 0 0 0 0 0 1.8489 -11.6626 -2.9448 C 0 0 0 0 0 0 3.0543 -11.0944 -3.7070 C 0 0 0 0 0 0 2.9850 -9.5701 -3.8943 C 0 0 0 0 0 0 3.5614 -8.7653 -2.7129 C 0 0 0 0 0 0 5.4659 -0.9987 1.0956 H 0 0 0 0 0 0 6.3257 -0.2200 -0.2288 H 0 0 0 0 0 0 5.7746 0.7365 1.1416 H 0 0 0 0 0 0 3.9798 -0.6669 -0.9110 H 0 0 0 0 0 0 4.2840 1.0503 -0.8616 H 0 0 0 0 0 0 3.2002 1.2145 1.3890 H 0 0 0 0 0 0 2.9170 -0.5049 1.4095 H 0 0 0 0 0 0 2.4487 3.3610 0.4732 H 0 0 0 0 0 0 0.9459 5.1877 -0.3297 H 0 0 0 0 0 0 -1.1679 4.6275 -1.5139 H 0 0 0 0 0 0 -1.7937 2.2394 -1.9051 H 0 0 0 0 0 0 2.2115 -1.9217 -0.0884 H 0 0 0 0 0 0 2.9896 -3.4498 -1.4573 H 0 0 0 0 0 0 4.2033 -5.6095 -1.2543 H 0 0 0 0 0 0 0.8995 -7.2948 0.9267 H 0 0 0 0 0 0 -0.3378 -5.1332 0.7392 H 0 0 0 0 0 0 1.1507 -9.4595 -0.3692 H 0 0 0 0 0 0 0.9131 -9.2406 -2.0735 H 0 0 0 0 0 0 0.8757 -11.6634 -1.0387 H 0 0 0 0 0 0 2.6048 -11.5366 -0.9116 H 0 0 0 0 0 0 0.9291 -11.4146 -3.4757 H 0 0 0 0 0 0 1.9113 -12.7515 -2.9506 H 0 0 0 0 0 0 3.0820 -11.5642 -4.6909 H 0 0 0 0 0 0 3.9862 -11.3754 -3.2140 H 0 0 0 0 0 0 1.9694 -9.2529 -4.1321 H 0 0 0 0 0 0 3.5744 -9.3128 -4.7753 H 0 0 0 0 0 0 3.4989 -7.7009 -2.9409 H 0 0 0 0 0 0 4.6251 -8.9868 -2.6099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 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 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 31 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC04622602 > 15.8184 > 0.000102748 > 1 > ZINC04622602-1682 $$$$ ZINC04622664 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0903 2.3690 8.6350 C 0 0 0 0 0 0 -2.9492 2.6732 7.4023 C 0 0 0 0 0 0 -2.5817 1.7950 6.1988 C 0 0 0 0 0 0 -3.4440 2.1047 4.9629 C 0 0 0 0 0 0 -3.0656 1.2679 3.8182 N 0 0 0 0 0 0 -2.0552 1.7382 2.9366 C 0 0 0 0 0 0 -1.6983 0.9717 1.8802 C 0 0 0 0 0 0 -2.3165 -0.3292 1.6158 C 0 0 0 0 0 0 -2.0057 -1.0479 0.6689 O 0 0 0 0 0 0 -3.2582 -0.6674 2.5157 N 0 0 0 0 0 0 -3.7129 -1.5538 2.3798 H 0 0 0 0 0 0 -3.6623 0.0530 3.5947 C 0 0 0 0 0 0 -4.5371 -0.4056 4.3273 O 0 0 0 0 0 0 -0.7043 1.6574 1.1834 N 0 0 0 0 0 0 -0.5222 2.8028 1.8953 C 0 0 0 0 0 0 -1.3133 2.9111 2.9684 N 0 0 0 0 0 0 0.4696 3.8619 1.5244 C 0 0 0 0 0 0 -0.1758 4.8736 0.1583 S 0 0 0 0 0 0 1.1935 5.9675 -0.0358 C 0 0 0 0 0 0 2.4013 5.8461 0.5236 N 0 0 0 0 0 0 3.1921 6.9082 0.1105 N 0 0 0 0 0 0 2.4493 7.6643 -0.6998 C 0 0 0 0 0 0 1.1714 7.0880 -0.8120 N 0 0 0 0 0 0 0.1738 7.6251 -1.5752 C 0 0 0 0 0 0 0.4209 8.7875 -2.2727 C 0 0 0 0 0 0 1.6920 9.4104 -2.1951 C 0 0 0 0 0 0 2.6923 8.8613 -1.4230 C 0 0 0 0 0 0 -0.0235 1.2297 -0.0344 C 0 0 0 0 0 0 -0.8826 1.4704 -1.2866 C 0 0 0 0 0 0 -0.1663 1.0559 -2.5766 C 0 0 0 0 0 0 -2.3725 3.0071 9.4728 H 0 0 0 0 0 0 -2.2088 1.3326 8.9527 H 0 0 0 0 0 0 -1.0327 2.5386 8.4305 H 0 0 0 0 0 0 -2.8357 3.7249 7.1354 H 0 0 0 0 0 0 -4.0013 2.5302 7.6523 H 0 0 0 0 0 0 -2.6944 0.7442 6.4702 H 0 0 0 0 0 0 -1.5287 1.9415 5.9521 H 0 0 0 0 0 0 -3.3380 3.1563 4.6922 H 0 0 0 0 0 0 -4.5013 1.9735 5.2006 H 0 0 0 0 0 0 0.6501 4.5008 2.3898 H 0 0 0 0 0 0 1.4241 3.4073 1.2614 H 0 0 0 0 0 0 -0.7729 7.0946 -1.5849 H 0 0 0 0 0 0 -0.3634 9.2285 -2.8840 H 0 0 0 0 0 0 1.8821 10.3275 -2.7465 H 0 0 0 0 0 0 3.6715 9.3198 -1.3483 H 0 0 0 0 0 0 0.2278 0.1726 0.0582 H 0 0 0 0 0 0 0.9271 1.7523 -0.1291 H 0 0 0 0 0 0 -1.8191 0.9177 -1.2059 H 0 0 0 0 0 0 -1.1570 2.5234 -1.3516 H 0 0 0 0 0 0 0.7570 1.6192 -2.7156 H 0 0 0 0 0 0 0.0853 -0.0053 -2.5630 H 0 0 0 0 0 0 -0.7985 1.2346 -3.4467 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 40 1 0 0 0 17 41 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 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 28 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04622664 > -1.63711 > 7.2849e-05 > 1 > ZINC04622664-1683 $$$$ ZINC04622735 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 10.9013 5.0531 1.5974 C 0 0 0 0 0 0 10.3773 5.2971 0.2491 N 0 0 0 0 0 0 9.1469 6.0952 0.1907 C 0 0 0 0 0 0 10.6258 4.0799 -0.9547 S 0 0 0 0 0 0 11.9996 3.5824 -0.7927 O 0 0 0 0 0 0 10.1675 4.6339 -2.2364 O 0 0 0 0 0 0 9.4885 2.7867 -0.4541 C 0 0 0 0 0 0 9.9545 1.7033 0.3073 C 0 0 0 0 0 0 9.0545 0.6959 0.6971 C 0 0 0 0 0 0 7.6889 0.7593 0.3363 C 0 0 0 0 0 0 7.2080 1.8734 -0.4271 C 0 0 0 0 0 0 8.1348 2.8682 -0.8224 C 0 0 0 0 0 0 5.7660 2.0685 -0.8464 C 0 0 0 0 0 0 5.4826 2.8259 -1.7797 O 0 0 0 0 0 0 4.8407 1.4554 -0.0940 N 0 0 0 0 0 0 3.4380 1.4439 -0.2327 C 0 0 0 0 0 0 2.7848 2.1677 -1.1555 N 0 0 0 0 0 0 3.2513 2.7667 -1.8251 H 0 0 0 0 0 0 1.4393 1.8967 -0.9840 C 0 0 0 0 0 0 0.2630 2.3272 -1.6221 C 0 0 0 0 0 0 -0.9767 1.8298 -1.1721 C 0 0 0 0 0 0 -1.0275 0.9151 -0.0983 C 0 0 0 0 0 0 0.1597 0.4886 0.5359 C 0 0 0 0 0 0 1.4129 0.9707 0.1051 C 0 0 0 0 0 0 2.6911 0.6941 0.5708 N 0 0 0 0 0 0 6.9025 -0.2643 0.7373 N 0 0 0 0 0 0 6.4469 -1.3227 -0.1572 C 0 0 0 0 0 0 5.5791 -2.2391 0.7003 C 0 0 0 0 0 0 6.2236 -2.1277 2.0767 C 0 0 0 0 0 0 6.7199 -0.6819 2.1247 C 0 0 0 0 0 0 10.9150 5.9738 2.1811 H 0 0 0 0 0 0 10.2914 4.3135 2.1165 H 0 0 0 0 0 0 11.9248 4.6791 1.5425 H 0 0 0 0 0 0 8.2955 5.5153 0.5468 H 0 0 0 0 0 0 9.2403 6.9949 0.7992 H 0 0 0 0 0 0 8.9466 6.4082 -0.8351 H 0 0 0 0 0 0 10.9988 1.6461 0.5780 H 0 0 0 0 0 0 9.4271 -0.1446 1.2646 H 0 0 0 0 0 0 7.8144 3.7156 -1.4126 H 0 0 0 0 0 0 5.2315 0.8234 0.5977 H 0 0 0 0 0 0 0.3056 3.0266 -2.4434 H 0 0 0 0 0 0 -1.8932 2.1492 -1.6506 H 0 0 0 0 0 0 -1.9828 0.5381 0.2410 H 0 0 0 0 0 0 0.1235 -0.2105 1.3565 H 0 0 0 0 0 0 5.8976 -0.9392 -1.0181 H 0 0 0 0 0 0 7.3156 -1.8646 -0.5354 H 0 0 0 0 0 0 5.5403 -3.2621 0.3247 H 0 0 0 0 0 0 4.5582 -1.8542 0.7368 H 0 0 0 0 0 0 7.0724 -2.8100 2.1403 H 0 0 0 0 0 0 5.5381 -2.3678 2.8902 H 0 0 0 0 0 0 7.6347 -0.5963 2.7126 H 0 0 0 0 0 0 5.9694 -0.0405 2.5898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 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 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 41 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04622735 > 4.4535 > 8.65276e-05 > 1 > ZINC04622735-1684 $$$$ ZINC04622839 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.1310 5.0209 -3.1788 C 0 0 0 0 0 0 2.9090 4.9278 -2.2593 C 0 0 0 0 0 0 3.2685 4.4149 -0.8568 C 0 0 0 0 0 0 2.0995 4.3474 0.0062 N 0 0 0 0 0 0 1.3191 3.2238 0.2678 C 0 0 0 0 0 0 1.3681 1.8849 -0.1659 C 0 0 0 0 0 0 0.4017 0.9740 0.3065 C 0 0 0 0 0 0 -0.5990 1.4043 1.2032 C 0 0 0 0 0 0 -0.6423 2.7477 1.6339 C 0 0 0 0 0 0 0.3124 3.6779 1.1728 C 0 0 0 0 0 0 0.4634 5.0201 1.4603 N 0 0 0 0 0 0 1.5171 5.3435 0.7143 C 0 0 0 0 0 0 2.0884 6.6373 0.6764 N 0 0 0 0 0 0 1.4911 7.8235 0.8657 C 0 0 0 0 0 0 0.2805 8.0130 0.9529 O 0 0 0 0 0 0 2.4295 8.9930 0.8281 C 0 0 0 0 0 0 3.6815 8.9486 1.4783 C 0 0 0 0 0 0 4.5335 10.0702 1.4609 C 0 0 0 0 0 0 4.1546 11.2658 0.7962 C 0 0 0 0 0 0 2.8912 11.3031 0.1487 C 0 0 0 0 0 0 2.0414 10.1785 0.1729 C 0 0 0 0 0 0 2.2931 12.7600 -0.7402 S 0 0 0 0 0 0 3.4269 13.5586 -1.2284 O 0 0 0 0 0 0 1.2380 12.3310 -1.6712 O 0 0 0 0 0 0 1.5101 13.6839 0.4924 N 0 0 0 0 0 0 0.2233 13.2584 1.0491 C 0 0 0 0 0 0 0.3040 13.6019 2.5386 C 0 0 0 0 0 0 1.2949 14.7623 2.5900 C 0 0 0 0 0 0 2.2916 14.4302 1.4788 C 0 0 0 0 0 0 4.9537 12.3900 0.7800 O 0 0 0 0 0 0 6.2814 12.2998 1.2741 C 0 0 0 0 0 0 3.8455 5.3823 -4.1674 H 0 0 0 0 0 0 4.8781 5.7076 -2.7797 H 0 0 0 0 0 0 4.6044 4.0470 -3.3081 H 0 0 0 0 0 0 2.1685 4.2663 -2.7122 H 0 0 0 0 0 0 2.4377 5.9095 -2.1913 H 0 0 0 0 0 0 4.0208 5.0514 -0.3904 H 0 0 0 0 0 0 3.7111 3.4201 -0.9220 H 0 0 0 0 0 0 2.1327 1.5606 -0.8547 H 0 0 0 0 0 0 0.4238 -0.0579 -0.0192 H 0 0 0 0 0 0 -1.3392 0.7016 1.5616 H 0 0 0 0 0 0 -1.4073 3.0829 2.3175 H 0 0 0 0 0 0 3.0601 6.6815 0.4278 H 0 0 0 0 0 0 3.9890 8.0641 2.0185 H 0 0 0 0 0 0 5.4743 9.9919 1.9838 H 0 0 0 0 0 0 1.0796 10.2307 -0.3188 H 0 0 0 0 0 0 -0.5733 13.8127 0.5511 H 0 0 0 0 0 0 0.0460 12.1953 0.8817 H 0 0 0 0 0 0 0.7026 12.7499 3.0913 H 0 0 0 0 0 0 -0.6674 13.8534 2.9656 H 0 0 0 0 0 0 1.7701 14.8742 3.5650 H 0 0 0 0 0 0 0.7825 15.6967 2.3563 H 0 0 0 0 0 0 3.0941 13.7998 1.8607 H 0 0 0 0 0 0 2.7413 15.3150 1.0256 H 0 0 0 0 0 0 6.2949 12.1161 2.3490 H 0 0 0 0 0 0 6.8475 11.5195 0.7635 H 0 0 0 0 0 0 6.7928 13.2459 1.0965 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 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 13 43 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC04622839 > 34.9291 > 9.38319e-05 > 1 > ZINC04622839-1685 $$$$ ZINC04622845 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -5.5237 -10.5874 0.1208 C 0 0 0 0 0 0 -4.2510 -11.2091 0.0275 O 0 0 0 0 0 0 -3.1282 -10.4074 -0.0177 C 0 0 0 0 0 0 -3.1708 -8.9924 -0.0345 C 0 0 0 0 0 0 -1.9872 -8.2272 -0.0795 C 0 0 0 0 0 0 -0.7411 -8.8932 -0.1052 C 0 0 0 0 0 0 -0.6723 -10.3078 -0.0906 C 0 0 0 0 0 0 -1.8715 -11.0518 -0.0509 C 0 0 0 0 0 0 -1.8064 -12.4208 -0.0234 O 0 0 0 0 0 0 -1.9637 -13.0115 -1.3017 C 0 0 0 0 0 0 0.5088 -11.0216 -0.1225 O 0 0 0 0 0 0 1.7352 -10.3082 -0.0995 C 0 0 0 0 0 0 -2.1050 -6.7568 -0.0882 C 0 0 0 0 0 0 -1.0930 -5.8657 -0.0642 C 0 0 0 0 0 0 -1.3728 -4.4393 -0.0817 C 0 0 0 0 0 0 -2.4972 -3.9460 -0.1304 O 0 0 0 0 0 0 -0.2403 -3.7237 -0.0384 N 0 0 0 0 0 0 -0.0959 -2.3155 -0.0398 C 0 0 0 0 0 0 1.1446 -1.8375 0.0100 N 0 0 0 0 0 0 1.0879 -0.4820 0.0002 N 0 0 0 0 0 0 2.0354 0.5222 0.0348 C 0 0 0 0 0 0 1.3179 1.6973 -0.0020 C 0 0 0 0 0 0 -0.0600 1.4324 -0.0592 N 0 0 0 0 0 0 -0.1487 0.1304 -0.0556 C 0 0 0 0 0 0 -1.3987 -1.1059 -0.1017 S 0 0 0 0 0 0 1.8140 3.0849 0.0116 C 0 0 0 0 0 0 3.2005 3.3466 0.0698 C 0 0 0 0 0 0 3.6837 4.6710 0.0833 C 0 0 0 0 0 0 2.7806 5.7504 0.0385 C 0 0 0 0 0 0 1.3958 5.5021 -0.0196 C 0 0 0 0 0 0 0.9179 4.1761 -0.0328 C 0 0 0 0 0 0 -5.7326 -9.9733 -0.7561 H 0 0 0 0 0 0 -6.2948 -11.3557 0.1754 H 0 0 0 0 0 0 -5.6043 -9.9758 1.0205 H 0 0 0 0 0 0 -4.1143 -8.4697 -0.0117 H 0 0 0 0 0 0 0.1647 -8.3137 -0.1416 H 0 0 0 0 0 0 -2.9418 -12.7869 -1.7291 H 0 0 0 0 0 0 -1.1929 -12.6656 -1.9919 H 0 0 0 0 0 0 -1.8762 -14.0943 -1.2162 H 0 0 0 0 0 0 1.8465 -9.6791 -0.9835 H 0 0 0 0 0 0 1.8231 -9.6944 0.7979 H 0 0 0 0 0 0 2.5623 -11.0180 -0.0948 H 0 0 0 0 0 0 -3.1180 -6.3755 -0.1201 H 0 0 0 0 0 0 -0.0706 -6.2056 -0.0310 H 0 0 0 0 0 0 0.6229 -4.2376 0.0014 H 0 0 0 0 0 0 3.0908 0.2969 0.0810 H 0 0 0 0 0 0 3.8994 2.5260 0.1044 H 0 0 0 0 0 0 4.7470 4.8568 0.1280 H 0 0 0 0 0 0 3.1486 6.7672 0.0488 H 0 0 0 0 0 0 0.6968 6.3251 -0.0541 H 0 0 0 0 0 0 -0.1450 3.9901 -0.0775 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 13 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 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 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 20 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 29 30 2 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04622845 > 17.72 > 8.43791e-05 > 1 > ZINC04622845-1686 $$$$ ZINC04622880 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.7917 -0.3416 -1.8517 C 0 0 0 0 0 0 4.2638 0.1228 -0.6060 C 0 0 0 0 0 0 3.3732 0.7135 0.3129 C 0 0 0 0 0 0 2.0129 0.8319 -0.0317 C 0 0 0 0 0 0 1.5179 0.3684 -1.2844 C 0 0 0 0 0 0 2.4267 -0.2196 -2.1887 C 0 0 0 0 0 0 0.1603 0.5858 -1.3959 N 0 0 0 0 0 0 -0.1387 1.1650 -0.2355 C 0 0 0 0 0 0 0.8969 1.3455 0.6196 N 0 0 0 0 0 0 0.8662 1.9474 1.9452 C 0 0 0 0 0 0 0.4511 0.9375 3.0239 C 0 0 0 0 0 0 0.4144 1.5351 4.3662 C 0 0 0 0 0 0 0.3865 2.0079 5.4202 N 0 0 0 0 0 0 -1.7721 1.6684 0.2008 S 0 0 0 0 0 0 -2.6810 1.0052 -1.2395 C 0 0 0 0 0 0 -4.1924 1.2269 -1.1990 C 0 0 0 0 0 0 -4.9075 0.5825 -1.9615 O 0 0 0 0 0 0 -4.6423 2.1295 -0.3093 N 0 0 0 0 0 0 -5.9686 2.5562 -0.0292 C 0 0 0 0 0 0 -6.1756 3.2738 1.1664 C 0 0 0 0 0 0 -7.4584 3.7419 1.5083 C 0 0 0 0 0 0 -8.5619 3.5114 0.6582 C 0 0 0 0 0 0 -8.3503 2.8016 -0.5447 C 0 0 0 0 0 0 -7.0691 2.3298 -0.8886 C 0 0 0 0 0 0 -9.7913 3.9651 0.9969 N 0 0 0 0 0 0 -10.8341 4.3297 0.0363 C 0 0 0 0 0 0 -12.0408 3.3792 0.1502 C 0 0 0 0 0 0 -12.5404 3.4030 1.4846 O 0 0 0 0 0 0 -11.5554 2.9806 2.4242 C 0 0 0 0 0 0 -10.3242 3.9075 2.3593 C 0 0 0 0 0 0 4.4803 -0.7938 -2.5531 H 0 0 0 0 0 0 5.3132 0.0247 -0.3586 H 0 0 0 0 0 0 3.7344 1.0702 1.2653 H 0 0 0 0 0 0 2.0638 -0.5750 -3.1413 H 0 0 0 0 0 0 1.8531 2.3520 2.1721 H 0 0 0 0 0 0 0.1851 2.7994 1.9374 H 0 0 0 0 0 0 -0.5404 0.5339 2.8190 H 0 0 0 0 0 0 1.1456 0.0980 3.0554 H 0 0 0 0 0 0 -2.2957 1.4613 -2.1520 H 0 0 0 0 0 0 -2.4948 -0.0668 -1.3160 H 0 0 0 0 0 0 -3.9153 2.5145 0.2756 H 0 0 0 0 0 0 -5.3530 3.4728 1.8372 H 0 0 0 0 0 0 -7.5812 4.2993 2.4245 H 0 0 0 0 0 0 -9.1690 2.5910 -1.2150 H 0 0 0 0 0 0 -6.9596 1.7986 -1.8215 H 0 0 0 0 0 0 -11.1576 5.3496 0.2489 H 0 0 0 0 0 0 -10.4554 4.3473 -0.9855 H 0 0 0 0 0 0 -11.7633 2.3622 -0.1317 H 0 0 0 0 0 0 -12.8326 3.6940 -0.5297 H 0 0 0 0 0 0 -11.2694 1.9465 2.2245 H 0 0 0 0 0 0 -11.9883 3.0017 3.4245 H 0 0 0 0 0 0 -9.5771 3.5492 3.0673 H 0 0 0 0 0 0 -10.5998 4.9142 2.6762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 2 3 2 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 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 37 1 0 0 0 11 38 1 0 0 0 12 13 3 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 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 30 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04622880 > 9.81938 > 9.54327e-05 > 1 > ZINC04622880-1687 $$$$ ZINC04622971 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0604 0.9730 -0.0071 C 0 0 0 0 0 0 -0.7175 1.5123 1.2692 C 0 0 0 0 0 0 -0.0376 1.0393 2.4658 N 0 0 0 0 0 0 -0.3127 -0.1356 3.1562 C 0 0 0 0 0 0 -1.2371 -1.1813 2.9632 C 0 0 0 0 0 0 -1.2524 -2.2570 3.8770 C 0 0 0 0 0 0 -0.3464 -2.2688 4.9599 C 0 0 0 0 0 0 0.5740 -1.2188 5.1499 C 0 0 0 0 0 0 0.6044 -0.1392 4.2486 C 0 0 0 0 0 0 1.4141 0.9763 4.2258 N 0 0 0 0 0 0 0.9762 1.6309 3.1495 C 0 0 0 0 0 0 1.5631 2.9402 2.7307 C 0 0 0 0 0 0 0.5446 4.2999 3.3752 S 0 0 0 0 0 0 1.5001 5.6448 2.7860 C 0 0 0 0 0 0 1.2589 6.8827 3.2401 N 0 0 0 0 0 0 0.5541 7.0973 3.9249 H 0 0 0 0 0 0 2.1450 7.7322 2.6045 C 0 0 0 0 0 0 2.3865 9.1158 2.6544 C 0 0 0 0 0 0 3.4014 9.6588 1.8417 C 0 0 0 0 0 0 4.1610 8.8219 0.9943 C 0 0 0 0 0 0 3.9054 7.4326 0.9529 C 0 0 0 0 0 0 2.8951 6.8656 1.7573 C 0 0 0 0 0 0 2.4734 5.5519 1.8817 N 0 0 0 0 0 0 5.2480 9.4182 0.1236 C 0 0 0 0 0 0 -0.3470 -3.6360 6.1173 S 0 0 0 0 0 0 0.1473 -3.1463 7.4120 O 0 0 0 0 0 0 -1.6311 -4.3423 6.0067 O 0 0 0 0 0 0 0.8711 -4.6677 5.4562 N 0 0 0 0 0 0 2.2721 -4.2523 5.5905 C 0 0 0 0 0 0 0.5562 -5.3875 4.2175 C 0 0 0 0 0 0 -0.0746 -0.1172 -0.0283 H 0 0 0 0 0 0 0.9779 1.2952 -0.0888 H 0 0 0 0 0 0 -0.5868 1.3280 -0.8935 H 0 0 0 0 0 0 -0.7326 2.6024 1.2625 H 0 0 0 0 0 0 -1.7608 1.1977 1.3154 H 0 0 0 0 0 0 -1.9243 -1.1546 2.1316 H 0 0 0 0 0 0 -1.9533 -3.0745 3.7669 H 0 0 0 0 0 0 1.2456 -1.2431 5.9941 H 0 0 0 0 0 0 2.5764 3.0256 3.1249 H 0 0 0 0 0 0 1.6326 2.9918 1.6444 H 0 0 0 0 0 0 1.8078 9.7568 3.3019 H 0 0 0 0 0 0 3.5967 10.7229 1.8697 H 0 0 0 0 0 0 4.4766 6.7836 0.3078 H 0 0 0 0 0 0 4.8292 9.7532 -0.8257 H 0 0 0 0 0 0 5.7135 10.2739 0.6139 H 0 0 0 0 0 0 6.0298 8.6872 -0.0847 H 0 0 0 0 0 0 2.4697 -3.9094 6.6071 H 0 0 0 0 0 0 2.9447 -5.0844 5.3827 H 0 0 0 0 0 0 2.4961 -3.4366 4.9026 H 0 0 0 0 0 0 -0.4276 -5.8530 4.2910 H 0 0 0 0 0 0 0.5494 -4.7012 3.3702 H 0 0 0 0 0 0 1.2857 -6.1754 4.0298 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 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 36 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 23 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04622971 > -44.638 > 0.000118389 > 1 > ZINC04622971-1688 $$$$ ZINC04622971 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.4985 1.0834 0.3686 C 0 0 0 0 0 0 -1.6604 1.6580 1.7807 C 0 0 0 0 0 0 -0.5871 1.2106 2.6817 N 0 0 0 0 0 0 -0.6961 -0.0291 3.3167 C 0 0 0 0 0 0 -1.6776 -1.0199 3.2777 C 0 0 0 0 0 0 -1.4521 -2.1689 4.0712 C 0 0 0 0 0 0 -0.2834 -2.2875 4.8508 C 0 0 0 0 0 0 0.7095 -1.2891 4.8818 C 0 0 0 0 0 0 0.4726 -0.1620 4.1021 C 0 0 0 0 0 0 0.5744 1.8318 3.0366 C 0 0 0 0 0 0 1.0553 3.1669 2.5675 C 0 0 0 0 0 0 2.7111 3.5236 3.2406 S 0 0 0 0 0 0 2.9493 5.1021 2.5050 C 0 0 0 0 0 0 2.0632 5.6962 1.7109 N 0 0 0 0 0 0 4.8404 5.4806 3.3012 H 0 0 0 0 0 0 2.6941 6.8894 1.3940 C 0 0 0 0 0 0 2.2724 7.9622 0.5836 C 0 0 0 0 0 0 3.1012 9.0905 0.4071 C 0 0 0 0 0 0 4.3622 9.1618 1.0396 C 0 0 0 0 0 0 4.8048 8.0981 1.8533 C 0 0 0 0 0 0 3.9708 6.9795 2.0218 C 0 0 0 0 0 0 4.0766 5.7926 2.7254 N 0 0 0 0 0 0 5.2401 10.3799 0.8366 C 0 0 0 0 0 0 -0.0256 -3.7465 5.8444 S 0 0 0 0 0 0 0.2837 -3.2781 7.2009 O 0 0 0 0 0 0 -1.1086 -4.7024 5.5816 O 0 0 0 0 0 0 1.4294 -4.3928 5.1779 N 0 0 0 0 0 0 2.3515 -5.0388 6.1236 C 0 0 0 0 0 0 1.3121 -5.1013 3.8959 C 0 0 0 0 0 0 -1.5363 -0.0060 0.3650 H 0 0 0 0 0 0 -0.5510 1.3867 -0.0784 H 0 0 0 0 0 0 -2.2947 1.4403 -0.2864 H 0 0 0 0 0 0 -1.6411 2.7486 1.7419 H 0 0 0 0 0 0 -2.6269 1.3886 2.2094 H 0 0 0 0 0 0 -2.5706 -0.9192 2.6756 H 0 0 0 0 0 0 -2.1753 -2.9770 4.0989 H 0 0 0 0 0 0 1.5813 -1.4375 5.5048 H 0 0 0 0 0 0 1.0875 3.1760 1.4770 H 0 0 0 0 0 0 0.3519 3.9375 2.8862 H 0 0 0 0 0 0 1.3102 7.9143 0.0983 H 0 0 0 0 0 0 2.7641 9.9057 -0.2196 H 0 0 0 0 0 0 5.7693 8.1464 2.3362 H 0 0 0 0 0 0 5.8697 10.2493 -0.0440 H 0 0 0 0 0 0 4.6357 11.2765 0.6939 H 0 0 0 0 0 0 5.8863 10.5483 1.6987 H 0 0 0 0 0 0 1.8960 -5.9396 6.5386 H 0 0 0 0 0 0 3.2886 -5.3125 5.6376 H 0 0 0 0 0 0 2.5871 -4.3685 6.9514 H 0 0 0 0 0 0 0.7315 -4.5152 3.1834 H 0 0 0 0 0 0 2.2947 -5.2889 3.4611 H 0 0 0 0 0 0 0.8063 -6.0582 4.0389 H 0 0 0 0 0 0 1.2201 0.9993 3.9014 N 0 3 0 0 0 0 2.1152 1.2511 4.3040 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 2 34 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 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 52 1 0 0 0 10 11 1 0 0 0 10 52 2 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 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 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04622971 > -31.359 > 8.0483e-05 > 1 > ZINC04622971-1689 $$$$ ZINC04623042 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 2.6290 7.1062 -2.8880 C 0 0 0 0 0 0 2.6084 5.6044 -2.5812 C 0 0 0 0 0 0 3.7920 5.2274 -1.7931 N 0 0 0 0 0 0 4.9640 4.7192 -2.5262 C 0 0 0 0 0 0 4.7520 3.2898 -3.0509 C 0 0 0 0 0 0 3.6845 5.0782 -0.0681 S 0 0 0 0 0 0 2.6013 5.9649 0.3808 O 0 0 0 0 0 0 5.0443 5.1998 0.4772 O 0 0 0 0 0 0 3.1368 3.3853 0.1389 C 0 0 0 0 0 0 4.0604 2.3802 0.5014 C 0 0 0 0 0 0 3.6228 1.0466 0.6515 C 0 0 0 0 0 0 2.2621 0.7479 0.4411 C 0 0 0 0 0 0 1.3211 1.7592 0.0827 C 0 0 0 0 0 0 1.7760 3.0820 -0.0641 C 0 0 0 0 0 0 0.0553 1.2313 -0.0735 N 0 0 0 0 0 0 0.2434 -0.0565 0.2082 C 0 0 0 0 0 0 1.5149 -0.4238 0.4997 N 0 0 0 0 0 0 2.0050 -1.7552 0.8147 C 0 0 0 0 0 0 -0.8804 -1.0383 0.1550 C 0 0 0 0 0 0 -1.1774 -1.4753 -1.2866 C 0 0 0 0 0 0 -2.3086 -2.4961 -1.3450 C 0 0 0 0 0 0 -2.2764 -3.4657 -0.5916 O 0 0 0 0 0 0 -3.2713 -2.2633 -2.2547 N 0 0 0 0 0 0 -4.4404 -3.0193 -2.5450 C 0 0 0 0 0 0 -5.0895 -2.7569 -3.7715 C 0 0 0 0 0 0 -6.2619 -3.4537 -4.1238 C 0 0 0 0 0 0 -6.8012 -4.4140 -3.2494 C 0 0 0 0 0 0 -6.1698 -4.6750 -2.0204 C 0 0 0 0 0 0 -4.9971 -3.9803 -1.6648 C 0 0 0 0 0 0 -7.9278 -5.0818 -3.5891 F 0 0 0 0 0 0 2.6353 7.6932 -1.9685 H 0 0 0 0 0 0 3.5102 7.3826 -3.4671 H 0 0 0 0 0 0 1.7486 7.3989 -3.4602 H 0 0 0 0 0 0 2.5649 5.0334 -3.5078 H 0 0 0 0 0 0 1.7047 5.3574 -2.0240 H 0 0 0 0 0 0 5.1853 5.3925 -3.3548 H 0 0 0 0 0 0 5.8385 4.7477 -1.8748 H 0 0 0 0 0 0 5.6452 2.9385 -3.5678 H 0 0 0 0 0 0 4.5510 2.5894 -2.2418 H 0 0 0 0 0 0 3.9252 3.2289 -3.7575 H 0 0 0 0 0 0 5.0970 2.6487 0.6602 H 0 0 0 0 0 0 4.3183 0.2701 0.9298 H 0 0 0 0 0 0 1.0850 3.8704 -0.3157 H 0 0 0 0 0 0 1.6509 -2.4699 0.0710 H 0 0 0 0 0 0 3.0947 -1.7715 0.8165 H 0 0 0 0 0 0 1.6473 -2.0554 1.8002 H 0 0 0 0 0 0 -0.6565 -1.8977 0.7875 H 0 0 0 0 0 0 -1.7644 -0.5703 0.5904 H 0 0 0 0 0 0 -1.4193 -0.5995 -1.8899 H 0 0 0 0 0 0 -0.2881 -1.9270 -1.7266 H 0 0 0 0 0 0 -3.1225 -1.4555 -2.8378 H 0 0 0 0 0 0 -4.6932 -2.0239 -4.4586 H 0 0 0 0 0 0 -6.7527 -3.2547 -5.0648 H 0 0 0 0 0 0 -6.5893 -5.4088 -1.3483 H 0 0 0 0 0 0 -4.5495 -4.1992 -0.7072 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 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC04623042 > -34.6615 > 7.51782e-05 > 1 > ZINC04623042-1690 $$$$ ZINC04623109 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 2.8091 4.7588 -4.8863 C 0 0 0 0 0 0 2.7490 3.8792 -3.7746 O 0 0 0 0 0 0 2.7364 4.5761 -2.5437 C 0 0 0 0 0 0 2.7061 3.5598 -1.3977 C 0 0 0 0 0 0 2.6558 4.2220 -0.1045 N 0 0 0 0 0 0 1.5081 4.5707 0.5972 C 0 0 0 0 0 0 0.1309 4.4211 0.3468 C 0 0 0 0 0 0 -0.7946 4.9065 1.2926 C 0 0 0 0 0 0 -0.3391 5.5338 2.4715 C 0 0 0 0 0 0 1.0436 5.6809 2.7139 C 0 0 0 0 0 0 1.9866 5.2017 1.7809 C 0 0 0 0 0 0 3.3653 5.2413 1.8025 N 0 0 0 0 0 0 3.6903 4.6485 0.6569 C 0 0 0 0 0 0 5.3667 4.4494 0.1404 S 0 0 0 0 0 0 6.0407 6.0238 0.7753 C 0 0 0 0 0 0 5.4240 7.2828 0.1882 C 0 0 0 0 0 0 5.0989 7.1272 -1.1603 N 0 0 0 0 0 0 5.3017 6.2525 -1.6157 H 0 0 0 0 0 0 4.4820 8.0763 -1.8748 C 0 0 0 0 0 0 4.1541 7.9043 -3.0476 O 0 0 0 0 0 0 4.2156 9.3585 -1.1392 C 0 0 0 0 0 0 3.5951 10.4549 -1.7701 C 0 0 0 0 0 0 3.3604 11.6412 -1.0477 C 0 0 0 0 0 0 3.7436 11.7417 0.3123 C 0 0 0 0 0 0 4.3652 10.6346 0.9344 C 0 0 0 0 0 0 4.6053 9.4431 0.2214 C 0 0 0 0 0 0 5.2199 8.3625 0.8788 N 0 0 0 0 0 0 3.5092 12.9814 1.1071 C 0 0 0 0 0 0 3.8316 13.1050 2.2900 O 0 0 0 0 0 0 2.9079 13.9555 0.3996 O 0 0 0 0 0 0 2.6223 15.1921 1.0288 C 0 0 0 0 0 0 2.8184 4.1820 -5.8111 H 0 0 0 0 0 0 1.9437 5.4226 -4.9133 H 0 0 0 0 0 0 3.7137 5.3685 -4.8618 H 0 0 0 0 0 0 1.8674 5.2347 -2.4927 H 0 0 0 0 0 0 3.6281 5.1965 -2.4679 H 0 0 0 0 0 0 3.5780 2.9063 -1.4396 H 0 0 0 0 0 0 1.8341 2.9126 -1.4945 H 0 0 0 0 0 0 -0.2122 3.9430 -0.5583 H 0 0 0 0 0 0 -1.8570 4.8002 1.1154 H 0 0 0 0 0 0 -1.0538 5.9063 3.1931 H 0 0 0 0 0 0 1.3945 6.1646 3.6128 H 0 0 0 0 0 0 5.9157 6.0392 1.8590 H 0 0 0 0 0 0 7.1153 6.0446 0.5962 H 0 0 0 0 0 0 3.2994 10.3854 -2.8076 H 0 0 0 0 0 0 2.8830 12.4693 -1.5516 H 0 0 0 0 0 0 4.6605 10.6976 1.9731 H 0 0 0 0 0 0 2.1384 15.8660 0.3222 H 0 0 0 0 0 0 1.9531 15.0501 1.8784 H 0 0 0 0 0 0 3.5377 15.6683 1.3827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 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 45 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC04623109 > -38.7702 > 0.000102645 > 1 > ZINC04623109-1691 $$$$ ZINC04623109 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 0.6344 6.2181 -5.7033 C 0 0 0 0 0 0 1.6017 6.3418 -4.6731 O 0 0 0 0 0 0 1.0572 6.1657 -3.3812 C 0 0 0 0 0 0 2.2109 6.3164 -2.3810 C 0 0 0 0 0 0 1.9072 5.9220 -0.9878 N 0 0 0 0 0 0 2.9954 5.6301 -0.1561 C 0 0 0 0 0 0 4.3706 5.6055 -0.3853 C 0 0 0 0 0 0 5.1997 5.3048 0.7168 C 0 0 0 0 0 0 4.6569 5.0276 1.9892 C 0 0 0 0 0 0 3.2617 5.0363 2.2116 C 0 0 0 0 0 0 2.4546 5.3527 1.1193 C 0 0 0 0 0 0 0.7567 5.9072 -0.2500 C 0 0 0 0 0 0 -0.8486 6.4632 -0.7290 S 0 0 0 0 0 0 -0.9064 8.2441 -0.3155 C 0 0 0 0 0 0 0.4525 8.9220 -0.2675 C 0 0 0 0 0 0 0.7260 9.6992 -1.3933 N 0 0 0 0 0 0 0.0283 9.8446 -2.1051 H 0 0 0 0 0 0 1.9180 10.2793 -1.5966 C 0 0 0 0 0 0 2.1518 10.9654 -2.5860 O 0 0 0 0 0 0 2.9607 9.9877 -0.5529 C 0 0 0 0 0 0 4.2856 10.4505 -0.6816 C 0 0 0 0 0 0 5.2492 10.1047 0.2868 C 0 0 0 0 0 0 4.8962 9.2896 1.3891 C 0 0 0 0 0 0 3.5582 8.8586 1.5259 C 0 0 0 0 0 0 2.5877 9.2017 0.5646 C 0 0 0 0 0 0 1.2845 8.7013 0.7058 N 0 0 0 0 0 0 5.9003 8.8524 2.3975 C 0 0 0 0 0 0 5.7073 7.9140 3.1761 O 0 0 0 0 0 0 7.0367 9.5642 2.3494 O 0 0 0 0 0 0 8.0755 9.2884 3.2732 C 0 0 0 0 0 0 1.1113 6.3625 -6.6730 H 0 0 0 0 0 0 0.1761 5.2282 -5.6997 H 0 0 0 0 0 0 -0.1512 6.9681 -5.6018 H 0 0 0 0 0 0 0.5991 5.1784 -3.2995 H 0 0 0 0 0 0 0.2900 6.9211 -3.2126 H 0 0 0 0 0 0 2.5802 7.3427 -2.3746 H 0 0 0 0 0 0 3.0254 5.6848 -2.7375 H 0 0 0 0 0 0 4.7996 5.8339 -1.3516 H 0 0 0 0 0 0 6.2760 5.2993 0.5855 H 0 0 0 0 0 0 5.3303 4.8246 2.8150 H 0 0 0 0 0 0 2.8649 4.8381 3.1979 H 0 0 0 0 0 0 -1.5632 8.7437 -1.0287 H 0 0 0 0 0 0 -1.3798 8.3552 0.6605 H 0 0 0 0 0 0 4.5660 11.0586 -1.5316 H 0 0 0 0 0 0 6.2636 10.4579 0.1612 H 0 0 0 0 0 0 3.2781 8.2489 2.3730 H 0 0 0 0 0 0 8.9149 9.9619 3.1001 H 0 0 0 0 0 0 7.7316 9.4304 4.2986 H 0 0 0 0 0 0 8.4327 8.2637 3.1641 H 0 0 0 0 0 0 1.0727 5.5032 1.0071 N 0 3 0 0 0 0 0.3815 5.4151 1.7377 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 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 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 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04623109 > -13.3909 > 9.82547e-05 > 1 > ZINC04623109-1692 $$$$ ZINC04623109 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 5.9601 3.1523 -2.7614 C 0 0 0 0 0 0 5.3609 3.2787 -1.4819 O 0 0 0 0 0 0 4.0089 3.6836 -1.5441 C 0 0 0 0 0 0 3.5082 3.8387 -0.1035 C 0 0 0 0 0 0 2.0722 4.1489 -0.0447 N 0 0 0 0 0 0 1.1447 3.1063 -0.0578 C 0 0 0 0 0 0 1.2893 1.7224 -0.1258 C 0 0 0 0 0 0 0.1043 0.9549 -0.1135 C 0 0 0 0 0 0 -1.1656 1.5674 -0.0377 C 0 0 0 0 0 0 -1.3034 2.9734 0.0271 C 0 0 0 0 0 0 -0.1256 3.7211 0.0145 C 0 0 0 0 0 0 1.4365 5.3474 0.0198 C 0 0 0 0 0 0 2.2198 6.9240 0.0359 S 0 0 0 0 0 0 0.8910 8.1529 0.2217 C 0 0 0 0 0 0 1.2995 9.6107 0.1406 C 0 0 0 0 0 0 0.3806 10.5237 0.0670 N 0 0 0 0 0 0 3.3259 9.0807 0.2015 H 0 0 0 0 0 0 0.7931 11.8627 -0.0044 C 0 0 0 0 0 0 -0.0014 12.7987 -0.0771 O 0 0 0 0 0 0 2.2824 12.1608 0.0081 C 0 0 0 0 0 0 2.7821 13.4779 -0.0611 C 0 0 0 0 0 0 4.1733 13.7067 -0.0476 C 0 0 0 0 0 0 5.0833 12.6234 0.0347 C 0 0 0 0 0 0 4.5786 11.3049 0.1040 C 0 0 0 0 0 0 3.1888 11.0800 0.0909 C 0 0 0 0 0 0 2.6663 9.8458 0.1548 N 0 0 0 0 0 0 6.5595 12.8321 0.0506 C 0 0 0 0 0 0 7.3715 11.9074 0.1168 O 0 0 0 0 0 0 6.9111 14.1276 -0.0150 O 0 0 0 0 0 0 8.2848 14.4754 -0.0076 C 0 0 0 0 0 0 6.9973 2.8351 -2.6507 H 0 0 0 0 0 0 5.4448 2.4071 -3.3689 H 0 0 0 0 0 0 5.9566 4.1032 -3.2960 H 0 0 0 0 0 0 3.4237 2.9343 -2.0797 H 0 0 0 0 0 0 3.9161 4.6288 -2.0820 H 0 0 0 0 0 0 4.0537 4.6419 0.3945 H 0 0 0 0 0 0 3.7042 2.9371 0.4779 H 0 0 0 0 0 0 2.2603 1.2476 -0.1855 H 0 0 0 0 0 0 0.1737 -0.1268 -0.1628 H 0 0 0 0 0 0 -2.0511 0.9406 -0.0302 H 0 0 0 0 0 0 -2.2850 3.4254 0.0830 H 0 0 0 0 0 0 0.1466 7.9713 -0.5544 H 0 0 0 0 0 0 0.3974 7.9895 1.1804 H 0 0 0 0 0 0 2.1036 14.3172 -0.1246 H 0 0 0 0 0 0 4.5303 14.7258 -0.1016 H 0 0 0 0 0 0 5.2674 10.4740 0.1674 H 0 0 0 0 0 0 8.3947 15.5582 -0.0658 H 0 0 0 0 0 0 8.7678 14.1323 0.9082 H 0 0 0 0 0 0 8.8023 14.0338 -0.8604 H 0 0 0 0 0 0 0.0991 5.1006 0.0599 N 0 3 0 0 0 0 -0.5945 5.8322 0.1108 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 12 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 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 50 1 0 0 0 12 13 1 0 0 0 12 50 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 22 23 2 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 27 28 2 0 0 0 27 29 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 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04623109 > 3.72098 > 9.3925e-05 > 1 > ZINC04623109-1693 $$$$ ZINC04628950 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.8388 0.2139 -1.5150 C 0 0 0 0 0 0 4.2776 -1.1794 -1.8192 C 0 0 0 0 0 0 3.7612 -1.3008 -3.2643 C 0 0 0 0 0 0 3.2576 -2.7185 -3.6357 C 0 0 2 0 0 0 4.1421 -3.3334 -3.5106 H 0 0 0 0 0 0 2.8799 -2.7978 -5.1305 C 0 0 0 0 0 0 2.1645 -3.1954 -2.7419 N 0 0 0 0 0 0 1.0250 -2.4824 -2.5890 C 0 0 0 0 0 0 0.5771 -1.6749 -3.4071 O 0 0 0 0 0 0 0.3203 -2.6542 -1.2493 C 0 0 2 0 0 0 0.4355 -1.7340 -0.6739 H 0 0 0 0 0 0 1.2482 -3.9327 -0.4093 S 0 0 0 0 0 0 2.3497 -4.2412 -1.8047 C 0 0 0 0 0 0 3.1096 -5.2919 -1.8939 N 0 0 0 0 0 0 3.7145 -5.7134 -3.0793 C 0 0 0 0 0 0 2.9559 -6.1391 -4.1894 C 0 0 0 0 0 0 3.6267 -6.5752 -5.3430 C 0 0 0 0 0 0 5.0312 -6.5884 -5.3376 C 0 0 0 0 0 0 5.7665 -6.2095 -4.2762 N 0 0 0 0 0 0 5.1193 -5.8010 -3.1689 C 0 0 0 0 0 0 -1.1699 -3.0198 -1.4298 C 0 0 0 0 0 0 -2.0698 -1.7855 -1.3772 C 0 0 0 0 0 0 -2.7501 -1.5903 -0.3739 O 0 0 0 0 0 0 -2.0427 -0.9823 -2.4548 N 0 0 0 0 0 0 -2.7609 0.2174 -2.7011 C 0 0 0 0 0 0 -2.2430 1.0868 -3.6840 C 0 0 0 0 0 0 -2.9076 2.2874 -3.9991 C 0 0 0 0 0 0 -4.1039 2.6285 -3.3374 C 0 0 0 0 0 0 -4.6341 1.7579 -2.3644 C 0 0 0 0 0 0 -3.9700 0.5569 -2.0486 C 0 0 0 0 0 0 -4.8215 3.9187 -3.6760 C 0 0 0 0 0 0 4.0776 0.9840 -1.6444 H 0 0 0 0 0 0 5.1982 0.2731 -0.4871 H 0 0 0 0 0 0 5.6751 0.4559 -2.1716 H 0 0 0 0 0 0 3.4785 -1.3956 -1.1102 H 0 0 0 0 0 0 5.0547 -1.9250 -1.6440 H 0 0 0 0 0 0 4.5718 -1.0332 -3.9440 H 0 0 0 0 0 0 2.9822 -0.5574 -3.4397 H 0 0 0 0 0 0 3.7547 -2.6264 -5.7586 H 0 0 0 0 0 0 2.4754 -3.7715 -5.3997 H 0 0 0 0 0 0 2.1377 -2.0487 -5.4067 H 0 0 0 0 0 0 1.8762 -6.1254 -4.1617 H 0 0 0 0 0 0 3.0788 -6.8991 -6.2150 H 0 0 0 0 0 0 5.5791 -6.9168 -6.2085 H 0 0 0 0 0 0 5.7417 -5.5121 -2.3345 H 0 0 0 0 0 0 -1.4856 -3.6889 -0.6283 H 0 0 0 0 0 0 -1.3487 -3.5634 -2.3588 H 0 0 0 0 0 0 -1.3292 -1.2053 -3.1405 H 0 0 0 0 0 0 -1.3259 0.8422 -4.2011 H 0 0 0 0 0 0 -2.4943 2.9437 -4.7511 H 0 0 0 0 0 0 -5.5548 2.0035 -1.8553 H 0 0 0 0 0 0 -4.4101 -0.0924 -1.3065 H 0 0 0 0 0 0 -4.1168 4.6819 -4.0072 H 0 0 0 0 0 0 -5.5449 3.7484 -4.4736 H 0 0 0 0 0 0 -5.3530 4.3075 -2.8068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 21 1 0 0 0 12 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 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04628950 > 4_S_7_3_6_5 > 10_R_12_8_21_11 > -15.6665 > 8.22694e-05 > 1 > 4_S_7_3_6_5 > 10_R_12_8_21_11 > 4_S_7_3_6_5 > 10_R_12_8_21_11 > ZINC04628950-1694 $$$$ ZINC04633649 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.7011 3.8775 -0.0258 C 0 0 0 0 0 0 -1.3565 3.2944 -0.0326 N 0 0 0 0 0 0 -0.2340 4.1536 0.0116 C 0 0 0 0 0 0 1.0012 3.6072 0.0079 C 0 0 0 0 0 0 1.2231 2.1627 -0.0231 C 0 0 0 0 0 0 2.3629 1.6957 0.0258 O 0 0 0 0 0 0 0.0820 1.4162 -0.0926 N 0 0 0 0 0 0 -1.1963 1.9349 -0.0968 C 0 0 0 0 0 0 -2.1824 1.1940 -0.1523 O 0 0 0 0 0 0 0.2037 -0.0539 -0.1515 C 0 0 0 0 0 0 1.9228 4.6542 0.0338 N 0 0 0 0 0 0 1.1471 5.7647 0.0688 C 0 0 0 0 0 0 -0.1650 5.5404 0.0581 N 0 0 0 0 0 0 1.7005 7.0340 0.1032 N 0 0 0 0 0 0 1.0609 8.3353 0.1226 C 0 0 0 0 0 0 2.0850 9.4765 0.1052 C 0 0 0 0 0 0 1.4133 10.8574 0.1145 C 0 0 0 0 0 0 2.3939 11.9242 0.0965 N 0 0 0 0 0 0 3.1646 12.3698 1.1635 C 0 0 0 0 0 0 3.9510 13.3920 0.6828 C 0 0 0 0 0 0 3.6800 13.5892 -0.6684 N 0 0 0 0 0 0 2.7470 12.6890 -0.9466 C 0 0 0 0 0 0 3.3796 4.5688 0.0074 C 0 0 0 0 0 0 3.9003 4.3694 -1.4083 C 0 0 0 0 0 0 4.6048 3.1929 -1.7433 C 0 0 0 0 0 0 5.0879 3.0028 -3.0529 C 0 0 0 0 0 0 4.8718 3.9876 -4.0342 C 0 0 0 0 0 0 4.1709 5.1629 -3.7063 C 0 0 0 0 0 0 3.6863 5.3551 -2.3975 C 0 0 0 0 0 0 5.3358 3.8046 -5.2922 F 0 0 0 0 0 0 -3.2238 3.6359 -0.9521 H 0 0 0 0 0 0 -3.2859 3.4817 0.8056 H 0 0 0 0 0 0 -2.6877 4.9631 0.0718 H 0 0 0 0 0 0 -0.2434 -0.5041 0.7361 H 0 0 0 0 0 0 -0.3229 -0.4460 -1.0233 H 0 0 0 0 0 0 1.2277 -0.4242 -0.2165 H 0 0 0 0 0 0 2.7076 7.0653 0.1066 H 0 0 0 0 0 0 0.3946 8.4069 -0.7388 H 0 0 0 0 0 0 0.4311 8.4002 1.0113 H 0 0 0 0 0 0 2.7452 9.3912 0.9696 H 0 0 0 0 0 0 2.7163 9.3918 -0.7808 H 0 0 0 0 0 0 0.7562 10.9691 -0.7494 H 0 0 0 0 0 0 0.7913 10.9767 1.0027 H 0 0 0 0 0 0 3.0963 11.9400 2.1519 H 0 0 0 0 0 0 4.6836 13.9959 1.1995 H 0 0 0 0 0 0 2.3155 12.5822 -1.9317 H 0 0 0 0 0 0 3.8123 5.4767 0.4264 H 0 0 0 0 0 0 3.7046 3.7598 0.6618 H 0 0 0 0 0 0 4.7696 2.4241 -1.0013 H 0 0 0 0 0 0 5.6227 2.1003 -3.3095 H 0 0 0 0 0 0 4.0051 5.9135 -4.4649 H 0 0 0 0 0 0 3.1430 6.2594 -2.1664 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04633649 > -9.14407 > 4.69628e-05 > 1 > ZINC04633649-1695 $$$$ ZINC04636268 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.9561 0.2262 3.0931 C 0 0 0 0 0 0 1.6459 0.7350 3.6545 C 0 0 0 0 0 0 0.4470 0.0398 3.4265 C 0 0 0 0 0 0 -0.7443 0.5567 3.9629 C 0 0 0 0 0 0 -0.6898 1.7527 4.7035 C 0 0 0 0 0 0 -1.8688 2.2978 5.2523 C 0 0 0 0 0 0 -1.8082 3.4902 5.9960 C 0 0 0 0 0 0 -0.5732 4.1370 6.1833 C 0 0 0 0 0 0 0.6045 3.6029 5.6243 C 0 0 0 0 0 0 0.5663 2.3918 4.8855 C 0 0 0 0 0 0 1.7098 1.8737 4.3711 N 0 0 0 0 0 0 1.7863 4.2704 5.8439 O 0 0 0 0 0 0 2.2665 5.0302 4.7336 C 0 0 0 0 0 0 3.7646 4.7707 4.5581 C 0 0 0 0 0 0 4.5389 5.7101 4.3778 O 0 0 0 0 0 0 4.1259 3.4799 4.6137 N 0 0 0 0 0 0 5.4155 2.8962 4.5491 C 0 0 0 0 0 0 5.5728 1.6150 5.1207 C 0 0 0 0 0 0 6.8209 0.9634 5.0764 C 0 0 0 0 0 0 7.9148 1.5935 4.4533 C 0 0 0 0 0 0 7.7654 2.8615 3.8610 C 0 0 0 0 0 0 6.5174 3.5139 3.9083 C 0 0 0 0 0 0 9.5062 0.7681 4.4064 S 0 0 0 0 0 0 9.2917 -0.6720 4.6116 O 0 0 0 0 0 0 10.2601 1.2668 3.2471 O 0 0 0 0 0 0 10.2951 1.3672 5.8205 N 0 0 0 0 0 0 10.8099 2.7383 5.8694 C 0 0 0 0 0 0 10.4769 3.2353 7.2780 C 0 0 0 0 0 0 10.4496 1.9579 8.1130 C 0 0 0 0 0 0 9.8832 0.9128 7.1502 C 0 0 0 0 0 0 3.4924 -0.3474 3.8486 H 0 0 0 0 0 0 3.5901 1.0540 2.7735 H 0 0 0 0 0 0 2.7879 -0.4175 2.2296 H 0 0 0 0 0 0 0.4363 -0.8750 2.8497 H 0 0 0 0 0 0 -1.6815 0.0435 3.8048 H 0 0 0 0 0 0 -2.8193 1.8038 5.1102 H 0 0 0 0 0 0 -2.7077 3.9106 6.4257 H 0 0 0 0 0 0 -0.5233 5.0510 6.7571 H 0 0 0 0 0 0 1.7560 4.7879 3.7995 H 0 0 0 0 0 0 2.0975 6.0898 4.9282 H 0 0 0 0 0 0 3.3389 2.8527 4.7800 H 0 0 0 0 0 0 4.7368 1.1284 5.6033 H 0 0 0 0 0 0 6.9481 -0.0152 5.5160 H 0 0 0 0 0 0 8.6082 3.3250 3.3694 H 0 0 0 0 0 0 6.4221 4.4822 3.4390 H 0 0 0 0 0 0 11.8869 2.7131 5.6980 H 0 0 0 0 0 0 10.3633 3.3632 5.0955 H 0 0 0 0 0 0 9.4901 3.7008 7.2809 H 0 0 0 0 0 0 11.1947 3.9687 7.6468 H 0 0 0 0 0 0 9.8593 2.0576 9.0244 H 0 0 0 0 0 0 11.4655 1.6816 8.3992 H 0 0 0 0 0 0 8.7946 0.8892 7.2062 H 0 0 0 0 0 0 10.2553 -0.0940 7.3458 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 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 43 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04636268 > 3.52768 > 7.65869e-05 > 1 > ZINC04636268-1696 $$$$ ZINC04642292 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.2166 0.9704 2.2239 C 0 0 0 0 0 0 0.4212 0.2223 1.1670 C 0 0 0 0 0 0 -0.9689 0.0713 1.3234 C 0 0 0 0 0 0 -1.6822 -0.6219 0.3366 C 0 0 0 0 0 0 -1.1223 -1.1567 -0.7594 N 0 0 0 0 0 0 0.2090 -1.0218 -0.9255 C 0 0 0 0 0 0 1.0304 -0.3363 0.0158 C 0 0 0 0 0 0 2.4227 -0.2254 -0.2105 C 0 0 0 0 0 0 3.0030 -0.7891 -1.3621 C 0 0 0 0 0 0 2.1979 -1.4665 -2.2942 C 0 0 0 0 0 0 0.8132 -1.5774 -2.0701 C 0 0 0 0 0 0 -3.4236 -0.8363 0.4863 S 0 0 0 0 0 0 -3.9374 -1.7884 -0.9843 C 0 0 0 0 0 0 -5.4335 -2.0882 -1.0639 C 0 0 0 0 0 0 -5.8442 -2.8597 -1.9277 O 0 0 0 0 0 0 -6.2179 -1.4832 -0.1550 N 0 0 0 0 0 0 -7.6239 -1.5671 0.0226 C 0 0 0 0 0 0 -8.1386 -1.2331 1.2949 C 0 0 0 0 0 0 -9.5257 -1.2819 1.5385 C 0 0 0 0 0 0 -10.4031 -1.6563 0.5035 C 0 0 0 0 0 0 -9.9060 -1.9697 -0.7750 C 0 0 0 0 0 0 -8.5187 -1.9243 -1.0168 C 0 0 0 0 0 0 -12.1673 -1.7320 0.8147 S 0 0 0 0 0 0 -12.4651 -0.9330 2.0124 O 0 0 0 0 0 0 -12.8760 -1.4919 -0.4505 O 0 0 0 0 0 0 -12.4125 -3.3924 1.2332 N 0 0 0 0 0 0 -11.9385 -3.8512 2.5436 C 0 0 0 0 0 0 -12.3476 -4.3936 0.1621 C 0 0 0 0 0 0 1.9746 0.3206 2.6623 H 0 0 0 0 0 0 1.7112 1.8381 1.7863 H 0 0 0 0 0 0 0.5742 1.3245 3.0304 H 0 0 0 0 0 0 -1.4898 0.4750 2.1794 H 0 0 0 0 0 0 3.0623 0.2895 0.4894 H 0 0 0 0 0 0 4.0681 -0.7020 -1.5315 H 0 0 0 0 0 0 2.6403 -1.9006 -3.1797 H 0 0 0 0 0 0 0.1922 -2.0967 -2.7834 H 0 0 0 0 0 0 -3.6479 -1.2401 -1.8811 H 0 0 0 0 0 0 -3.3927 -2.7328 -1.0008 H 0 0 0 0 0 0 -5.7011 -0.9451 0.5266 H 0 0 0 0 0 0 -7.4747 -0.9439 2.0968 H 0 0 0 0 0 0 -9.9243 -1.0326 2.5113 H 0 0 0 0 0 0 -10.5933 -2.2398 -1.5636 H 0 0 0 0 0 0 -8.1628 -2.1583 -2.0096 H 0 0 0 0 0 0 -12.2334 -3.1445 3.3206 H 0 0 0 0 0 0 -12.3701 -4.8204 2.7946 H 0 0 0 0 0 0 -10.8516 -3.9360 2.5485 H 0 0 0 0 0 0 -12.9108 -4.0538 -0.7082 H 0 0 0 0 0 0 -11.3144 -4.5645 -0.1408 H 0 0 0 0 0 0 -12.7805 -5.3393 0.4890 H 0 0 0 0 0 0 1 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 12 1 0 0 0 5 6 2 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 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 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 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 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 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 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04642292 > -47.632 > 9.41612e-05 > 1 > ZINC04642292-1697 $$$$